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 1j9c_1_T DATA FIRST_RESID 1 DATA SEQUENCE SGTTNTVAAY NLTWKSTNFK TILEWEPKPV NQVYTVQIST KSGDWKSKcF DATA SEQUENCE YTTDTEcDLT DEIVKDVKQT YLARVFSYPA GNVESTGSAG EPLYENSPEF DATA SEQUENCE TPYLETNLGQ PTIQSFEQVG TKVNVTVEDE RTLVRRNNTF LSLRDVFGKD DATA SEQUENCE LIYTLYYWKS SSSGKKTAKT NTNEFLIDVD KGENYcFSVQ AVIPSRTVNR DATA SEQUENCE KSTDSPVEcM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.580 174.600 -0.034 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 1 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 2 G N 2.411 111.188 108.800 -0.039 0.000 2.366 2 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.299 2 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.299 2 G C 0.076 174.964 174.900 -0.019 0.000 1.020 2 G CA 1.002 46.083 45.100 -0.033 0.000 1.026 2 G HN 0.870 nan 8.290 nan 0.000 0.512 3 T N -0.898 113.647 114.554 -0.014 0.000 2.881 3 T HA 0.714 5.062 4.350 -0.003 0.000 0.278 3 T C 1.267 175.967 174.700 -0.001 0.000 0.982 3 T CA 0.463 62.561 62.100 -0.003 0.000 0.989 3 T CB 1.768 70.638 68.868 0.005 0.000 1.058 3 T HN 0.219 nan 8.240 nan 0.000 0.529 4 T N -0.046 114.510 114.554 0.004 0.000 3.200 4 T HA 0.093 4.441 4.350 -0.003 0.000 0.259 4 T C 1.114 175.818 174.700 0.007 0.000 0.855 4 T CA -0.300 61.802 62.100 0.004 0.000 0.865 4 T CB 0.113 68.983 68.868 0.004 0.000 1.270 4 T HN 0.694 nan 8.240 nan 0.000 0.563 5 N N 0.732 119.438 118.700 0.010 0.000 2.329 5 N HA -0.007 4.731 4.740 -0.003 0.000 0.303 5 N C 0.114 175.633 175.510 0.015 0.000 0.752 5 N CA 0.350 53.407 53.050 0.012 0.000 0.890 5 N CB 0.081 38.574 38.487 0.010 0.000 1.999 5 N HN 0.309 nan 8.380 nan 0.000 1.182 6 T N 1.287 115.851 114.554 0.016 0.000 2.749 6 T HA 0.656 5.004 4.350 -0.003 0.000 0.295 6 T C 0.202 174.918 174.700 0.027 0.000 0.936 6 T CA -0.529 61.582 62.100 0.017 0.000 1.060 6 T CB 1.682 70.560 68.868 0.017 0.000 0.904 6 T HN 0.057 nan 8.240 nan 0.000 0.500 7 V N 2.528 122.473 119.914 0.052 0.000 2.612 7 V HA 0.690 4.808 4.120 -0.003 0.000 0.301 7 V C 0.720 176.884 176.094 0.116 0.000 1.046 7 V CA -1.134 61.215 62.300 0.081 0.000 0.946 7 V CB 1.414 33.310 31.823 0.121 0.000 1.003 7 V HN 1.210 nan 8.190 nan 0.000 0.459 8 A N 3.175 126.046 122.820 0.084 0.000 2.327 8 A HA 0.778 5.096 4.320 -0.003 0.000 0.283 8 A C 0.529 178.196 177.584 0.137 0.000 1.127 8 A CA 0.027 52.098 52.037 0.057 0.000 0.810 8 A CB 0.491 19.468 19.000 -0.038 0.000 1.066 8 A HN 1.344 nan 8.150 nan 0.000 0.492 9 A N 1.214 124.058 122.820 0.040 0.000 2.448 9 A HA 0.560 4.878 4.320 -0.003 0.000 0.239 9 A C -0.139 177.485 177.584 0.066 0.000 1.080 9 A CA 0.630 52.636 52.037 -0.053 0.000 0.779 9 A CB -0.190 18.494 19.000 -0.527 0.000 1.026 9 A HN 1.842 nan 8.150 nan 0.000 0.499 10 Y N -2.451 117.820 120.300 -0.048 0.000 2.670 10 Y HA 0.557 5.105 4.550 -0.003 0.000 0.334 10 Y C -0.066 175.837 175.900 0.006 0.000 1.185 10 Y CA -1.276 56.803 58.100 -0.034 0.000 1.053 10 Y CB 0.635 39.085 38.460 -0.016 0.000 1.298 10 Y HN 0.658 nan 8.280 nan 0.000 0.459 11 N N -0.222 118.539 118.700 0.101 0.000 2.725 11 N HA -0.179 4.559 4.740 -0.003 0.000 0.249 11 N C -1.488 173.999 175.510 -0.038 0.000 1.103 11 N CA 0.852 53.912 53.050 0.016 0.000 0.707 11 N CB -1.238 37.208 38.487 -0.068 0.000 1.043 11 N HN 0.672 nan 8.380 nan 0.000 0.553 12 L N 0.568 121.769 121.223 -0.037 0.000 2.562 12 L HA 0.160 4.498 4.340 -0.003 0.000 0.271 12 L C 1.214 178.046 176.870 -0.064 0.000 1.167 12 L CA 0.843 55.636 54.840 -0.077 0.000 0.917 12 L CB 0.121 42.089 42.059 -0.151 0.000 1.187 12 L HN 0.312 nan 8.230 nan 0.000 0.482 13 T N -0.435 114.060 114.554 -0.098 0.000 2.900 13 T HA 0.548 4.896 4.350 -0.003 0.000 0.295 13 T C -0.868 173.745 174.700 -0.145 0.000 1.044 13 T CA -0.868 61.215 62.100 -0.029 0.000 0.995 13 T CB 0.762 69.647 68.868 0.028 0.000 1.072 13 T HN 0.261 nan 8.240 nan 0.000 0.473 14 W N 2.129 123.396 121.300 -0.055 0.000 2.316 14 W HA 0.560 5.218 4.660 -0.003 0.000 0.311 14 W C 0.434 176.876 176.519 -0.127 0.000 1.217 14 W CA -0.785 56.444 57.345 -0.193 0.000 1.199 14 W CB 1.002 30.203 29.460 -0.432 0.000 1.202 14 W HN 0.285 nan 8.180 nan 0.000 0.528 15 K N 2.997 123.411 120.400 0.023 0.000 2.473 15 K HA 0.354 4.672 4.320 -0.003 0.000 0.246 15 K C -0.811 175.809 176.600 0.033 0.000 1.011 15 K CA -0.467 55.837 56.287 0.028 0.000 0.984 15 K CB 1.647 34.136 32.500 -0.019 0.000 1.250 15 K HN 0.326 nan 8.250 nan 0.000 0.454 16 S N 1.729 117.479 115.700 0.084 0.000 2.647 16 S HA 0.570 5.038 4.470 -0.003 0.000 0.300 16 S C -1.024 173.622 174.600 0.077 0.000 1.129 16 S CA -0.324 57.934 58.200 0.097 0.000 1.029 16 S CB 0.866 64.186 63.200 0.201 0.000 1.007 16 S HN 0.388 nan 8.310 nan 0.000 0.484 17 T N 4.818 119.410 114.554 0.063 0.000 2.879 17 T HA 0.467 4.814 4.350 -0.003 0.000 0.290 17 T C -0.141 174.614 174.700 0.092 0.000 0.993 17 T CA -0.722 61.410 62.100 0.053 0.000 0.975 17 T CB 0.975 69.878 68.868 0.058 0.000 0.981 17 T HN 0.775 nan 8.240 nan 0.000 0.439 18 N N 1.813 120.572 118.700 0.098 0.000 2.716 18 N HA -0.209 4.529 4.740 -0.003 0.000 0.250 18 N C -0.021 175.745 175.510 0.427 0.000 1.033 18 N CA 0.795 54.010 53.050 0.274 0.000 0.727 18 N CB -0.887 37.750 38.487 0.251 0.000 0.950 18 N HN 0.879 nan 8.380 nan 0.000 0.541 19 F N -3.191 116.859 119.950 0.167 0.000 2.732 19 F HA -0.302 4.224 4.527 -0.003 0.000 0.443 19 F C 1.059 176.935 175.800 0.126 0.000 0.572 19 F CA 1.542 59.636 58.000 0.156 0.000 1.050 19 F CB -1.111 37.957 39.000 0.113 0.000 1.665 19 F HN 0.074 nan 8.300 nan 0.000 0.278 20 K N 2.458 122.998 120.400 0.234 0.000 2.361 20 K HA 0.286 4.604 4.320 -0.003 0.000 0.283 20 K C -0.446 176.222 176.600 0.112 0.000 1.078 20 K CA 0.625 57.005 56.287 0.156 0.000 1.041 20 K CB 0.285 32.862 32.500 0.129 0.000 0.932 20 K HN 0.131 nan 8.250 nan 0.000 0.462 21 T N 6.128 120.738 114.554 0.095 0.000 2.772 21 T HA 0.467 4.815 4.350 -0.003 0.000 0.288 21 T C -0.423 174.278 174.700 0.001 0.000 0.994 21 T CA -0.692 61.435 62.100 0.045 0.000 0.951 21 T CB 0.467 69.367 68.868 0.054 0.000 0.933 21 T HN 0.315 nan 8.240 nan 0.000 0.447 22 I N 4.005 124.552 120.570 -0.038 0.000 2.436 22 I HA 0.379 4.547 4.170 -0.003 0.000 0.289 22 I C -0.415 175.597 176.117 -0.174 0.000 1.010 22 I CA -0.967 60.282 61.300 -0.083 0.000 1.098 22 I CB 1.816 39.776 38.000 -0.067 0.000 1.266 22 I HN 0.470 nan 8.210 nan 0.000 0.434 23 L N 7.149 128.218 121.223 -0.258 0.000 2.326 23 L HA 0.434 4.772 4.340 -0.003 0.000 0.278 23 L C -0.053 176.732 176.870 -0.141 0.000 1.092 23 L CA 0.458 55.057 54.840 -0.401 0.000 0.810 23 L CB 0.756 42.471 42.059 -0.574 0.000 1.153 23 L HN 0.588 nan 8.230 nan 0.000 0.439 24 E N 3.049 123.167 120.200 -0.138 0.000 2.359 24 E HA 0.662 5.010 4.350 -0.003 0.000 0.266 24 E C -1.821 174.770 176.600 -0.015 0.000 0.920 24 E CA -0.500 55.794 56.400 -0.177 0.000 0.788 24 E CB 2.104 31.678 29.700 -0.210 0.000 1.279 24 E HN 0.664 nan 8.360 nan 0.000 0.438 25 W N -0.173 120.941 121.300 -0.309 0.000 2.882 25 W HA 0.464 5.122 4.660 -0.003 0.000 0.382 25 W C -1.636 174.628 176.519 -0.425 0.000 1.143 25 W CA -0.667 56.449 57.345 -0.381 0.000 1.155 25 W CB 0.388 29.587 29.460 -0.435 0.000 1.466 25 W HN 0.127 nan 8.180 nan 0.000 0.570 26 E N 1.684 121.721 120.200 -0.272 0.000 2.263 26 E HA 0.588 4.936 4.350 -0.003 0.000 0.264 26 E C -2.525 173.956 176.600 -0.199 0.000 0.923 26 E CA -1.753 54.355 56.400 -0.488 0.000 0.802 26 E CB 2.531 31.506 29.700 -1.209 0.000 1.228 26 E HN 0.226 nan 8.360 nan 0.000 0.417 27 P HA 0.333 nan 4.420 nan 0.000 0.290 27 P C -0.853 176.526 177.300 0.132 0.000 1.302 27 P CA -0.957 62.192 63.100 0.082 0.000 0.893 27 P CB 1.311 33.177 31.700 0.277 0.000 1.272 28 K N 2.166 122.605 120.400 0.064 0.000 2.430 28 K HA 0.119 4.437 4.320 -0.003 0.000 0.280 28 K C -1.756 174.937 176.600 0.154 0.000 1.063 28 K CA -1.142 55.183 56.287 0.063 0.000 1.071 28 K CB -1.139 31.376 32.500 0.025 0.000 0.899 28 K HN 0.332 nan 8.250 nan 0.000 0.473 29 P HA -0.087 nan 4.420 nan 0.000 0.260 29 P C -0.869 176.473 177.300 0.070 0.000 1.172 29 P CA 0.118 63.315 63.100 0.162 0.000 0.760 29 P CB 0.521 32.300 31.700 0.133 0.000 0.773 30 V N 4.176 124.117 119.914 0.044 0.000 2.398 30 V HA 0.244 4.362 4.120 -0.003 0.000 0.282 30 V C 0.802 176.901 176.094 0.008 0.000 1.014 30 V CA -0.541 61.777 62.300 0.030 0.000 0.838 30 V CB 0.112 31.961 31.823 0.044 0.000 1.018 30 V HN 0.717 nan 8.190 nan 0.000 0.432 31 N N 2.701 121.400 118.700 -0.001 0.000 2.782 31 N HA -0.203 4.535 4.740 -0.003 0.000 0.251 31 N C 0.009 175.505 175.510 -0.023 0.000 1.101 31 N CA 1.158 54.204 53.050 -0.007 0.000 0.764 31 N CB -0.301 38.186 38.487 0.001 0.000 1.122 31 N HN 0.985 nan 8.380 nan 0.000 0.561 32 Q N -1.368 118.398 119.800 -0.057 0.000 2.472 32 Q HA 0.660 4.998 4.340 -0.003 0.000 0.281 32 Q C -0.842 175.039 176.000 -0.199 0.000 0.997 32 Q CA -1.048 54.691 55.803 -0.107 0.000 0.828 32 Q CB 1.997 30.649 28.738 -0.144 0.000 1.443 32 Q HN 0.036 nan 8.270 nan 0.000 0.390 33 V N -1.236 118.606 119.914 -0.120 0.000 3.019 33 V HA 0.722 4.840 4.120 -0.003 0.000 0.317 33 V C -1.339 174.718 176.094 -0.062 0.000 1.094 33 V CA -0.670 61.608 62.300 -0.038 0.000 1.000 33 V CB 1.340 33.292 31.823 0.215 0.000 1.060 33 V HN 0.810 nan 8.190 nan 0.000 0.443 34 Y N -0.384 120.134 120.300 0.362 0.000 2.524 34 Y HA 0.803 5.351 4.550 -0.003 0.000 0.344 34 Y C 0.409 176.496 175.900 0.312 0.000 1.012 34 Y CA -0.754 57.508 58.100 0.269 0.000 1.068 34 Y CB 2.534 41.168 38.460 0.290 0.000 1.249 34 Y HN 0.758 nan 8.280 nan 0.000 0.468 35 T N 1.986 116.776 114.554 0.394 0.000 2.921 35 T HA 0.518 4.866 4.350 -0.003 0.000 0.297 35 T C -1.102 173.650 174.700 0.086 0.000 1.013 35 T CA -0.605 61.635 62.100 0.234 0.000 0.990 35 T CB 1.239 70.324 68.868 0.362 0.000 1.023 35 T HN 0.320 nan 8.240 nan 0.000 0.447 36 V N 3.646 123.512 119.914 -0.081 0.000 2.539 36 V HA 0.556 4.674 4.120 -0.003 0.000 0.292 36 V C 0.005 176.071 176.094 -0.047 0.000 1.045 36 V CA -0.558 61.654 62.300 -0.146 0.000 0.945 36 V CB 1.742 33.458 31.823 -0.178 0.000 0.993 36 V HN 0.800 nan 8.190 nan 0.000 0.464 37 Q N 3.080 122.904 119.800 0.039 0.000 2.347 37 Q HA 0.710 5.048 4.340 -0.003 0.000 0.271 37 Q C -1.575 174.607 176.000 0.304 0.000 1.064 37 Q CA -0.518 55.406 55.803 0.203 0.000 0.800 37 Q CB 2.779 31.730 28.738 0.355 0.000 1.304 37 Q HN 0.791 nan 8.270 nan 0.000 0.438 38 I N 1.547 122.329 120.570 0.352 0.000 2.934 38 I HA 0.715 4.883 4.170 -0.003 0.000 0.306 38 I C -1.218 175.014 176.117 0.191 0.000 1.110 38 I CA -0.317 61.177 61.300 0.324 0.000 1.019 38 I CB 2.189 40.316 38.000 0.212 0.000 1.227 38 I HN 0.906 nan 8.210 nan 0.000 0.434 39 S N 3.097 118.775 115.700 -0.038 0.000 2.703 39 S HA 0.584 5.052 4.470 -0.003 0.000 0.273 39 S C -1.030 173.430 174.600 -0.233 0.000 1.178 39 S CA -0.661 57.320 58.200 -0.366 0.000 0.838 39 S CB 1.943 64.327 63.200 -1.361 0.000 1.178 39 S HN 0.592 nan 8.310 nan 0.000 0.494 40 T N 0.943 115.294 114.554 -0.339 0.000 2.924 40 T HA 0.497 4.845 4.350 -0.003 0.000 0.291 40 T C 0.935 175.451 174.700 -0.306 0.000 1.045 40 T CA -0.886 61.026 62.100 -0.315 0.000 1.015 40 T CB 1.703 70.383 68.868 -0.313 0.000 1.103 40 T HN 0.670 nan 8.240 nan 0.000 0.496 41 K N 1.133 121.395 120.400 -0.229 0.000 2.090 41 K HA -0.188 4.130 4.320 -0.003 0.000 0.218 41 K C 1.576 178.088 176.600 -0.147 0.000 1.055 41 K CA 2.240 58.434 56.287 -0.156 0.000 0.941 41 K CB -0.197 32.234 32.500 -0.115 0.000 0.722 41 K HN 0.650 nan 8.250 nan 0.000 0.458 42 S N -0.819 114.791 115.700 -0.149 0.000 2.664 42 S HA 0.269 4.737 4.470 -0.003 0.000 0.245 42 S C 0.216 174.742 174.600 -0.124 0.000 1.019 42 S CA -0.519 57.614 58.200 -0.112 0.000 0.996 42 S CB 1.208 64.362 63.200 -0.077 0.000 0.878 42 S HN 0.281 nan 8.310 nan 0.000 0.493 43 G N 0.340 109.025 108.800 -0.191 0.000 2.509 43 G HA2 0.566 4.524 3.960 -0.003 0.000 0.328 43 G HA3 0.566 4.524 3.960 -0.003 0.000 0.328 43 G C -1.077 173.694 174.900 -0.215 0.000 1.194 43 G CA -0.633 44.367 45.100 -0.167 0.000 0.967 43 G HN 0.192 nan 8.290 nan 0.000 0.488 44 D N -0.693 119.641 120.400 -0.110 0.000 2.360 44 D HA 0.186 4.824 4.640 -0.003 0.000 0.242 44 D C -0.402 175.838 176.300 -0.100 0.000 1.184 44 D CA 0.396 54.372 54.000 -0.040 0.000 0.930 44 D CB 0.781 41.611 40.800 0.050 0.000 1.161 44 D HN 0.280 nan 8.370 nan 0.000 0.447 45 W N 0.862 122.195 121.300 0.054 0.000 2.316 45 W HA 0.303 4.962 4.660 -0.002 0.000 0.321 45 W C 0.907 177.467 176.519 0.069 0.000 1.203 45 W CA -0.517 56.869 57.345 0.068 0.000 1.214 45 W CB 0.645 30.146 29.460 0.068 0.000 1.169 45 W HN -0.049 nan 8.180 nan 0.000 0.561 46 K N 1.969 122.535 120.400 0.277 0.000 2.292 46 K HA 0.502 4.820 4.320 -0.003 0.000 0.257 46 K C -0.444 176.260 176.600 0.174 0.000 0.940 46 K CA -0.441 55.963 56.287 0.194 0.000 0.811 46 K CB 1.158 33.741 32.500 0.137 0.000 1.120 46 K HN 0.425 nan 8.250 nan 0.000 0.428 47 S N 2.909 118.689 115.700 0.132 0.000 2.610 47 S HA 0.457 4.924 4.470 -0.003 0.000 0.273 47 S C -0.626 173.791 174.600 -0.305 0.000 1.274 47 S CA -0.770 57.400 58.200 -0.050 0.000 1.023 47 S CB 1.053 64.239 63.200 -0.024 0.000 0.962 47 S HN 0.474 nan 8.310 nan 0.000 0.523 48 K N -0.240 119.839 120.400 -0.536 0.000 2.469 48 K HA 0.405 4.723 4.320 -0.003 0.000 0.268 48 K C -0.640 175.556 176.600 -0.673 0.000 1.027 48 K CA -0.960 55.004 56.287 -0.538 0.000 0.893 48 K CB 0.968 33.364 32.500 -0.174 0.000 1.460 48 K HN 0.777 nan 8.250 nan 0.000 0.449 49 c N 1.605 119.995 118.600 -0.351 0.000 3.200 49 c HA -0.157 4.411 4.570 -0.003 0.000 0.263 49 c C 0.287 174.272 174.090 -0.176 0.000 1.345 49 c CA -0.147 56.107 56.329 -0.125 0.000 2.274 49 c CB -3.068 39.463 42.510 0.034 0.000 1.459 49 c HN 0.501 nan 8.230 nan 0.000 0.501 50 F N 0.057 119.982 119.950 -0.043 0.000 2.608 50 F HA 0.290 4.815 4.527 -0.004 0.000 0.380 50 F C 1.229 176.960 175.800 -0.115 0.000 1.083 50 F CA 0.206 58.058 58.000 -0.248 0.000 1.266 50 F CB -0.041 38.752 39.000 -0.345 0.000 1.076 50 F HN 0.482 nan 8.300 nan 0.000 0.574 51 Y N 0.269 120.746 120.300 0.294 0.000 2.953 51 Y HA -0.283 4.265 4.550 -0.003 0.000 0.216 51 Y C 0.821 176.847 175.900 0.209 0.000 1.125 51 Y CA 0.514 58.753 58.100 0.232 0.000 0.882 51 Y CB -2.433 36.098 38.460 0.119 0.000 1.148 51 Y HN 0.639 nan 8.280 nan 0.000 0.479 52 T N -0.476 114.291 114.554 0.356 0.000 2.934 52 T HA 0.529 4.877 4.350 -0.003 0.000 0.283 52 T C 0.972 175.855 174.700 0.305 0.000 1.005 52 T CA 0.000 62.275 62.100 0.291 0.000 1.041 52 T CB 1.005 70.034 68.868 0.269 0.000 1.042 52 T HN 0.389 nan 8.240 nan 0.000 0.505 53 T N 0.685 115.368 114.554 0.215 0.000 3.258 53 T HA 0.385 4.733 4.350 -0.003 0.000 0.263 53 T C -0.406 174.400 174.700 0.177 0.000 0.983 53 T CA -0.718 61.492 62.100 0.184 0.000 0.907 53 T CB -0.259 68.668 68.868 0.099 0.000 1.096 53 T HN 0.456 nan 8.240 nan 0.000 0.556 54 D N 1.649 122.169 120.400 0.200 0.000 2.442 54 D HA 0.491 5.129 4.640 -0.003 0.000 0.254 54 D C 0.853 176.957 176.300 -0.326 0.000 1.069 54 D CA -0.533 53.445 54.000 -0.037 0.000 1.017 54 D CB 1.550 42.301 40.800 -0.082 0.000 1.172 54 D HN 0.255 nan 8.370 nan 0.000 0.561 55 T N -3.123 110.968 114.554 -0.772 0.000 3.296 55 T HA 0.331 4.679 4.350 -0.003 0.000 0.285 55 T C -0.062 173.526 174.700 -1.852 0.000 1.014 55 T CA -0.618 60.498 62.100 -1.639 0.000 0.920 55 T CB -0.360 67.966 68.868 -0.903 0.000 1.143 55 T HN 0.502 nan 8.240 nan 0.000 0.522 56 E N -0.520 118.805 120.200 -1.460 0.000 2.445 56 E HA 0.646 4.993 4.350 -0.003 0.000 0.279 56 E C -1.889 174.537 176.600 -0.291 0.000 1.018 56 E CA -1.270 54.674 56.400 -0.759 0.000 0.816 56 E CB 1.800 31.266 29.700 -0.390 0.000 1.356 56 E HN 0.141 nan 8.360 nan 0.000 0.462 57 c N 1.849 120.447 118.600 -0.004 0.000 2.989 57 c HA 0.368 4.936 4.570 -0.003 0.000 0.397 57 c C -1.629 172.458 174.090 -0.005 0.000 1.022 57 c CA -0.528 55.852 56.329 0.085 0.000 1.232 57 c CB 0.829 43.475 42.510 0.225 0.000 1.638 57 c HN 0.899 nan 8.230 nan 0.000 0.534 58 D N 3.549 123.946 120.400 -0.006 0.000 2.312 58 D HA 0.435 5.073 4.640 -0.003 0.000 0.252 58 D C 0.403 176.698 176.300 -0.009 0.000 1.150 58 D CA 0.034 54.028 54.000 -0.010 0.000 0.870 58 D CB 0.753 41.557 40.800 0.007 0.000 1.153 58 D HN 0.626 nan 8.370 nan 0.000 0.457 59 L N 3.164 124.379 121.223 -0.012 0.000 3.122 59 L HA 0.120 4.458 4.340 -0.003 0.000 0.274 59 L C 1.798 178.670 176.870 0.004 0.000 1.222 59 L CA -0.222 54.616 54.840 -0.004 0.000 1.028 59 L CB 0.223 42.285 42.059 0.005 0.000 1.386 59 L HN 0.410 nan 8.230 nan 0.000 0.578 60 T N 0.021 114.588 114.554 0.021 0.000 2.597 60 T HA -0.230 4.118 4.350 -0.003 0.000 0.267 60 T C 1.250 175.955 174.700 0.009 0.000 1.053 60 T CA 2.205 64.328 62.100 0.038 0.000 1.165 60 T CB -0.146 68.754 68.868 0.052 0.000 0.863 60 T HN 0.330 nan 8.240 nan 0.000 0.427 61 D N 0.699 121.099 120.400 -0.000 0.000 2.228 61 D HA -0.090 4.548 4.640 -0.003 0.000 0.203 61 D C 2.249 178.539 176.300 -0.016 0.000 0.988 61 D CA 0.854 54.847 54.000 -0.013 0.000 0.864 61 D CB -0.185 40.615 40.800 0.001 0.000 0.928 61 D HN 0.423 nan 8.370 nan 0.000 0.469 62 E N -0.016 120.166 120.200 -0.031 0.000 2.102 62 E HA -0.013 4.335 4.350 -0.003 0.000 0.190 62 E C 2.377 178.879 176.600 -0.163 0.000 0.971 62 E CA 0.221 56.592 56.400 -0.048 0.000 0.821 62 E CB -0.338 29.338 29.700 -0.039 0.000 0.777 62 E HN 0.474 nan 8.360 nan 0.000 0.460 63 I N -0.098 120.305 120.570 -0.278 0.000 2.353 63 I HA -0.143 4.025 4.170 -0.003 0.000 0.248 63 I C 2.204 178.309 176.117 -0.019 0.000 1.119 63 I CA 0.898 61.933 61.300 -0.442 0.000 1.417 63 I CB -1.115 36.730 38.000 -0.258 0.000 1.078 63 I HN -0.059 nan 8.210 nan 0.000 0.421 64 V N -1.236 118.694 119.914 0.027 0.000 3.141 64 V HA 0.006 4.124 4.120 -0.003 0.000 0.265 64 V C 2.202 178.294 176.094 -0.003 0.000 1.126 64 V CA 1.096 63.408 62.300 0.020 0.000 1.141 64 V CB -1.524 30.275 31.823 -0.041 0.000 0.743 64 V HN 0.414 nan 8.190 nan 0.000 0.492 65 K N 0.737 121.156 120.400 0.032 0.000 2.280 65 K HA -0.090 4.228 4.320 -0.003 0.000 0.202 65 K C 0.670 177.305 176.600 0.059 0.000 1.047 65 K CA 1.443 57.753 56.287 0.038 0.000 0.942 65 K CB 0.003 32.542 32.500 0.065 0.000 0.739 65 K HN 0.598 nan 8.250 nan 0.000 0.457 66 D N -0.508 119.972 120.400 0.135 0.000 3.171 66 D HA -0.054 4.584 4.640 -0.003 0.000 0.240 66 D C 0.418 176.833 176.300 0.193 0.000 1.432 66 D CA -0.122 53.941 54.000 0.104 0.000 0.892 66 D CB 0.236 41.076 40.800 0.067 0.000 1.499 66 D HN -0.102 nan 8.370 nan 0.000 0.597 67 V N 0.203 120.213 119.914 0.161 0.000 3.284 67 V HA -0.078 4.040 4.120 -0.003 0.000 0.273 67 V C 1.456 177.678 176.094 0.214 0.000 1.178 67 V CA 0.951 63.425 62.300 0.291 0.000 1.177 67 V CB -0.502 31.525 31.823 0.340 0.000 0.793 67 V HN 0.159 nan 8.190 nan 0.000 0.536 68 K N -0.567 119.863 120.400 0.051 0.000 2.211 68 K HA 0.191 4.509 4.320 -0.003 0.000 0.201 68 K C 1.201 177.753 176.600 -0.081 0.000 1.052 68 K CA 0.271 56.520 56.287 -0.065 0.000 0.973 68 K CB -0.151 32.257 32.500 -0.153 0.000 0.766 68 K HN 0.530 nan 8.250 nan 0.000 0.466 69 Q N 1.114 120.840 119.800 -0.123 0.000 2.417 69 Q HA 0.091 4.429 4.340 -0.003 0.000 0.241 69 Q C -0.383 175.399 176.000 -0.364 0.000 1.008 69 Q CA 0.569 56.190 55.803 -0.304 0.000 0.901 69 Q CB 0.802 29.237 28.738 -0.506 0.000 1.259 69 Q HN 0.011 nan 8.270 nan 0.000 0.489 70 T N 2.616 116.944 114.554 -0.377 0.000 2.767 70 T HA 0.431 4.779 4.350 -0.003 0.000 0.284 70 T C -0.821 173.665 174.700 -0.355 0.000 0.973 70 T CA -0.269 61.671 62.100 -0.266 0.000 0.996 70 T CB 0.085 68.851 68.868 -0.170 0.000 0.927 70 T HN 0.211 nan 8.240 nan 0.000 0.456 71 Y N 2.435 122.691 120.300 -0.074 0.000 2.360 71 Y HA 0.595 5.143 4.550 -0.003 0.000 0.337 71 Y C -0.049 175.879 175.900 0.046 0.000 1.039 71 Y CA -1.401 56.690 58.100 -0.015 0.000 1.109 71 Y CB 1.074 39.566 38.460 0.052 0.000 1.201 71 Y HN 0.285 nan 8.280 nan 0.000 0.458 72 L N 2.918 124.288 121.223 0.245 0.000 2.334 72 L HA 0.891 5.229 4.340 -0.003 0.000 0.276 72 L C -0.716 176.422 176.870 0.447 0.000 1.014 72 L CA -0.656 54.377 54.840 0.322 0.000 0.815 72 L CB 1.142 43.327 42.059 0.209 0.000 1.268 72 L HN 0.791 nan 8.230 nan 0.000 0.428 73 A N 5.663 128.806 122.820 0.539 0.000 2.469 73 A HA 0.976 5.293 4.320 -0.003 0.000 0.299 73 A C -1.007 176.695 177.584 0.197 0.000 1.098 73 A CA -0.699 51.567 52.037 0.383 0.000 0.737 73 A CB 1.841 20.960 19.000 0.199 0.000 1.312 73 A HN 0.784 nan 8.150 nan 0.000 0.414 74 R N -0.010 120.507 120.500 0.029 0.000 2.604 74 R HA 0.682 5.020 4.340 -0.003 0.000 0.270 74 R C -2.162 173.877 176.300 -0.436 0.000 1.052 74 R CA -0.649 55.324 56.100 -0.211 0.000 0.902 74 R CB 1.298 31.437 30.300 -0.269 0.000 1.233 74 R HN 0.402 nan 8.270 nan 0.000 0.455 75 V N 2.903 122.478 119.914 -0.564 0.000 2.483 75 V HA 0.520 4.638 4.120 -0.003 0.000 0.295 75 V C -0.651 175.094 176.094 -0.581 0.000 1.035 75 V CA -0.540 61.356 62.300 -0.673 0.000 0.896 75 V CB 1.208 32.353 31.823 -1.130 0.000 0.986 75 V HN 0.554 nan 8.190 nan 0.000 0.447 76 F N 1.341 121.153 119.950 -0.230 0.000 2.470 76 F HA 0.640 5.165 4.527 -0.004 0.000 0.329 76 F C 0.707 176.306 175.800 -0.336 0.000 1.072 76 F CA -0.226 57.624 58.000 -0.250 0.000 0.989 76 F CB 2.034 40.850 39.000 -0.307 0.000 1.193 76 F HN 0.377 nan 8.300 nan 0.000 0.481 77 S N 1.099 116.646 115.700 -0.256 0.000 2.513 77 S HA 0.727 5.195 4.470 -0.003 0.000 0.299 77 S C -1.774 172.537 174.600 -0.481 0.000 1.087 77 S CA -0.671 57.372 58.200 -0.261 0.000 1.012 77 S CB 1.111 64.297 63.200 -0.024 0.000 1.044 77 S HN 0.397 nan 8.310 nan 0.000 0.485 78 Y N 1.350 121.668 120.300 0.030 0.000 2.433 78 Y HA 0.415 4.963 4.550 -0.004 0.000 0.337 78 Y C -2.640 173.228 175.900 -0.053 0.000 1.026 78 Y CA -2.430 55.672 58.100 0.003 0.000 1.037 78 Y CB 1.334 39.792 38.460 -0.003 0.000 1.245 78 Y HN 0.395 nan 8.280 nan 0.000 0.443 79 P HA 0.040 nan 4.420 nan 0.000 0.268 79 P C 0.335 177.645 177.300 0.016 0.000 1.204 79 P CA 0.323 63.443 63.100 0.033 0.000 0.768 79 P CB 1.553 33.267 31.700 0.023 0.000 0.842 80 A N 4.189 127.006 122.820 -0.005 0.000 2.084 80 A HA -0.150 4.168 4.320 -0.003 0.000 0.221 80 A C 2.351 179.911 177.584 -0.041 0.000 1.161 80 A CA 2.085 54.110 52.037 -0.020 0.000 0.653 80 A CB -1.673 17.319 19.000 -0.013 0.000 0.802 80 A HN 0.654 nan 8.150 nan 0.000 0.457 81 G N 0.401 109.181 108.800 -0.032 0.000 2.459 81 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.217 81 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.217 81 G C 0.538 175.397 174.900 -0.069 0.000 1.183 81 G CA 1.044 46.120 45.100 -0.040 0.000 0.776 81 G HN 0.889 nan 8.290 nan 0.000 0.552 82 N N -1.469 117.182 118.700 -0.081 0.000 2.310 82 N HA 0.328 5.066 4.740 -0.003 0.000 0.292 82 N C -0.130 175.256 175.510 -0.206 0.000 1.049 82 N CA -0.431 52.539 53.050 -0.133 0.000 0.849 82 N CB 2.027 40.460 38.487 -0.089 0.000 1.532 82 N HN 0.208 nan 8.380 nan 0.000 0.479 83 V N -1.233 118.430 119.914 -0.417 0.000 3.478 83 V HA 0.246 4.364 4.120 -0.003 0.000 0.323 83 V C -0.106 175.588 176.094 -0.666 0.000 1.241 83 V CA 0.301 62.108 62.300 -0.822 0.000 1.274 83 V CB -1.810 29.014 31.823 -1.664 0.000 1.115 83 V HN 0.892 nan 8.190 nan 0.000 0.424 84 E N 0.056 120.089 120.200 -0.278 0.000 3.191 84 E HA 0.334 4.682 4.350 -0.003 0.000 0.303 84 E C -0.492 176.099 176.600 -0.014 0.000 1.197 84 E CA -0.165 56.160 56.400 -0.125 0.000 0.901 84 E CB 0.555 30.181 29.700 -0.123 0.000 1.446 84 E HN 0.484 nan 8.360 nan 0.000 0.385 85 S N 0.544 116.290 115.700 0.076 0.000 2.508 85 S HA 0.372 4.840 4.470 -0.003 0.000 0.284 85 S C 0.264 174.912 174.600 0.081 0.000 1.192 85 S CA -0.530 57.713 58.200 0.072 0.000 1.070 85 S CB 1.417 64.669 63.200 0.087 0.000 1.004 85 S HN 0.223 nan 8.310 nan 0.000 0.493 86 T N 4.039 118.622 114.554 0.049 0.000 2.752 86 T HA 0.398 4.746 4.350 -0.003 0.000 0.295 86 T C 1.441 176.171 174.700 0.051 0.000 0.923 86 T CA 0.004 62.132 62.100 0.046 0.000 1.112 86 T CB 0.482 69.367 68.868 0.029 0.000 0.884 86 T HN 0.842 nan 8.240 nan 0.000 0.525 87 G N 2.217 111.055 108.800 0.064 0.000 2.611 87 G HA2 0.010 3.968 3.960 -0.003 0.000 0.147 87 G HA3 0.010 3.968 3.960 -0.003 0.000 0.147 87 G C 1.345 176.268 174.900 0.039 0.000 1.798 87 G CA 0.564 45.698 45.100 0.057 0.000 0.973 87 G HN 0.630 nan 8.290 nan 0.000 0.416 88 S N -1.669 114.053 115.700 0.036 0.000 2.807 88 S HA 0.332 4.800 4.470 -0.003 0.000 0.247 88 S C 2.016 176.634 174.600 0.029 0.000 1.078 88 S CA 1.015 59.230 58.200 0.026 0.000 0.867 88 S CB -0.273 62.937 63.200 0.018 0.000 0.797 88 S HN 0.771 nan 8.310 nan 0.000 0.515 89 A N 0.344 123.186 122.820 0.037 0.000 2.261 89 A HA 0.516 4.834 4.320 -0.003 0.000 0.208 89 A C 1.586 179.196 177.584 0.042 0.000 1.223 89 A CA 0.962 53.023 52.037 0.039 0.000 0.833 89 A CB -1.214 17.816 19.000 0.049 0.000 0.830 89 A HN 1.335 nan 8.150 nan 0.000 0.483 90 G N -0.930 107.895 108.800 0.042 0.000 2.253 90 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.251 90 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.251 90 G C 0.026 174.956 174.900 0.051 0.000 0.998 90 G CA 0.441 45.565 45.100 0.039 0.000 0.621 90 G HN 0.632 nan 8.290 nan 0.000 0.524 91 E N 0.975 121.218 120.200 0.072 0.000 2.222 91 E HA 0.532 4.880 4.350 -0.003 0.000 0.267 91 E C -2.445 174.244 176.600 0.147 0.000 0.963 91 E CA -2.193 54.264 56.400 0.095 0.000 0.837 91 E CB 1.238 31.000 29.700 0.105 0.000 1.183 91 E HN 0.119 nan 8.360 nan 0.000 0.403 92 P HA -0.067 nan 4.420 nan 0.000 0.270 92 P C -1.011 176.486 177.300 0.329 0.000 1.221 92 P CA -0.247 63.001 63.100 0.246 0.000 0.788 92 P CB 0.365 32.210 31.700 0.242 0.000 0.904 93 L N 3.725 125.065 121.223 0.195 0.000 2.312 93 L HA 0.505 4.843 4.340 -0.003 0.000 0.281 93 L C -0.854 176.069 176.870 0.088 0.000 1.070 93 L CA -0.343 54.545 54.840 0.079 0.000 0.805 93 L CB -0.287 41.769 42.059 -0.005 0.000 1.174 93 L HN 0.408 nan 8.230 nan 0.000 0.434 94 Y N 1.844 122.041 120.300 -0.171 0.000 2.705 94 Y HA 0.868 5.416 4.550 -0.003 0.000 0.332 94 Y C -1.200 174.496 175.900 -0.340 0.000 1.221 94 Y CA -1.274 56.563 58.100 -0.440 0.000 1.059 94 Y CB 1.041 38.866 38.460 -1.058 0.000 1.298 94 Y HN 0.626 nan 8.280 nan 0.000 0.459 95 E N 0.766 120.743 120.200 -0.372 0.000 2.367 95 E HA 0.447 4.794 4.350 -0.003 0.000 0.273 95 E C -1.886 174.630 176.600 -0.140 0.000 0.903 95 E CA -0.793 55.424 56.400 -0.305 0.000 0.764 95 E CB 1.511 31.074 29.700 -0.228 0.000 1.252 95 E HN 0.678 nan 8.360 nan 0.000 0.446 96 N N 0.871 119.541 118.700 -0.050 0.000 2.487 96 N HA 0.321 5.059 4.740 -0.003 0.000 0.292 96 N C -0.497 175.038 175.510 0.042 0.000 1.108 96 N CA -0.289 52.786 53.050 0.043 0.000 0.956 96 N CB 1.576 40.137 38.487 0.124 0.000 1.176 96 N HN 0.580 nan 8.380 nan 0.000 0.484 97 S N 1.110 116.870 115.700 0.100 0.000 2.713 97 S HA 0.619 5.087 4.470 -0.003 0.000 0.277 97 S C -2.544 172.247 174.600 0.318 0.000 1.168 97 S CA -0.991 57.304 58.200 0.158 0.000 0.994 97 S CB 1.042 64.322 63.200 0.134 0.000 1.054 97 S HN 0.221 nan 8.310 nan 0.000 0.555 98 P HA 0.322 nan 4.420 nan 0.000 0.278 98 P C -0.606 176.931 177.300 0.395 0.000 1.258 98 P CA -0.609 62.704 63.100 0.355 0.000 0.811 98 P CB 0.324 32.223 31.700 0.332 0.000 1.063 99 E N 0.395 120.711 120.200 0.193 0.000 2.418 99 E HA 0.200 4.548 4.350 -0.003 0.000 0.261 99 E C -0.881 175.675 176.600 -0.073 0.000 1.070 99 E CA 0.446 56.902 56.400 0.093 0.000 0.931 99 E CB 0.272 29.989 29.700 0.029 0.000 0.954 99 E HN 0.312 nan 8.360 nan 0.000 0.439 100 F N 0.713 120.408 119.950 -0.425 0.000 2.617 100 F HA 0.200 4.725 4.527 -0.003 0.000 0.325 100 F C -1.020 174.594 175.800 -0.310 0.000 1.179 100 F CA -0.369 57.214 58.000 -0.695 0.000 0.965 100 F CB 1.908 39.766 39.000 -1.902 0.000 1.232 100 F HN 0.136 nan 8.300 nan 0.000 0.461 101 T N 8.489 122.568 114.554 -0.793 0.000 2.893 101 T HA 0.240 4.588 4.350 -0.003 0.000 0.324 101 T C -1.991 172.311 174.700 -0.663 0.000 1.082 101 T CA -1.240 60.594 62.100 -0.442 0.000 0.983 101 T CB 1.488 70.207 68.868 -0.250 0.000 1.005 101 T HN 0.329 nan 8.240 nan 0.000 0.475 102 P HA -0.223 nan 4.420 nan 0.000 0.214 102 P C 1.192 178.426 177.300 -0.109 0.000 1.172 102 P CA 1.069 64.072 63.100 -0.162 0.000 0.925 102 P CB -0.006 31.934 31.700 0.400 0.000 0.793 103 Y N -0.077 120.285 120.300 0.103 0.000 2.173 103 Y HA -0.225 4.323 4.550 -0.002 0.000 0.282 103 Y C 1.937 177.927 175.900 0.150 0.000 1.192 103 Y CA 1.683 59.895 58.100 0.188 0.000 1.176 103 Y CB -0.875 37.648 38.460 0.106 0.000 0.969 103 Y HN -0.132 nan 8.280 nan 0.000 0.519 104 L N -1.126 120.102 121.223 0.007 0.000 2.554 104 L HA 0.075 4.412 4.340 -0.003 0.000 0.225 104 L C 1.514 178.272 176.870 -0.186 0.000 1.104 104 L CA 0.496 55.288 54.840 -0.080 0.000 0.866 104 L CB -0.058 41.982 42.059 -0.031 0.000 1.047 104 L HN 0.193 nan 8.230 nan 0.000 0.468 105 E N -1.238 118.777 120.200 -0.309 0.000 2.414 105 E HA 0.024 4.372 4.350 -0.003 0.000 0.208 105 E C 0.773 177.275 176.600 -0.162 0.000 0.820 105 E CA -0.004 56.228 56.400 -0.279 0.000 1.143 105 E CB 0.473 29.911 29.700 -0.437 0.000 1.150 105 E HN 0.062 nan 8.360 nan 0.000 0.540 106 T N 3.361 117.788 114.554 -0.211 0.000 2.831 106 T HA -0.010 4.338 4.350 -0.003 0.000 0.291 106 T C 0.215 174.824 174.700 -0.153 0.000 0.981 106 T CA -0.354 61.672 62.100 -0.124 0.000 1.174 106 T CB -0.176 68.433 68.868 -0.433 0.000 0.929 106 T HN 0.093 nan 8.240 nan 0.000 0.532 107 N N 5.632 124.297 118.700 -0.058 0.000 2.479 107 N HA 0.053 4.791 4.740 -0.003 0.000 0.257 107 N C -0.236 175.240 175.510 -0.058 0.000 1.232 107 N CA -0.644 52.368 53.050 -0.064 0.000 0.920 107 N CB 0.541 39.017 38.487 -0.018 0.000 1.105 107 N HN 0.405 nan 8.380 nan 0.000 0.444 108 L N 1.477 122.652 121.223 -0.080 0.000 2.313 108 L HA 0.249 4.587 4.340 -0.003 0.000 0.282 108 L C 1.618 178.498 176.870 0.016 0.000 1.092 108 L CA -0.090 54.726 54.840 -0.040 0.000 0.831 108 L CB -0.500 41.484 42.059 -0.125 0.000 1.159 108 L HN 0.684 nan 8.230 nan 0.000 0.442 109 G N 2.757 111.594 108.800 0.062 0.000 2.794 109 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.249 109 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.249 109 G C 0.114 175.057 174.900 0.072 0.000 1.236 109 G CA -0.394 44.747 45.100 0.068 0.000 0.880 109 G HN 0.751 nan 8.290 nan 0.000 0.586 110 Q N 1.036 120.877 119.800 0.068 0.000 2.262 110 Q HA 0.134 4.472 4.340 -0.003 0.000 0.272 110 Q C -1.718 174.340 176.000 0.096 0.000 1.076 110 Q CA -1.401 54.447 55.803 0.075 0.000 0.905 110 Q CB 0.733 29.506 28.738 0.058 0.000 1.182 110 Q HN 0.311 nan 8.270 nan 0.000 0.390 111 P HA 0.004 nan 4.420 nan 0.000 0.271 111 P C -1.049 176.307 177.300 0.093 0.000 1.244 111 P CA -0.007 63.184 63.100 0.152 0.000 0.793 111 P CB 0.681 32.534 31.700 0.255 0.000 0.984 112 T N -2.556 112.036 114.554 0.064 0.000 3.011 112 T HA 0.450 4.798 4.350 -0.003 0.000 0.303 112 T C 0.187 174.890 174.700 0.005 0.000 0.997 112 T CA -0.760 61.361 62.100 0.035 0.000 1.007 112 T CB 0.147 69.038 68.868 0.038 0.000 1.017 112 T HN 0.202 nan 8.240 nan 0.000 0.443 113 I N 4.295 124.859 120.570 -0.011 0.000 2.691 113 I HA -0.048 4.120 4.170 -0.003 0.000 0.288 113 I C 2.110 178.232 176.117 0.009 0.000 1.143 113 I CA -0.229 61.047 61.300 -0.039 0.000 1.364 113 I CB 0.507 38.439 38.000 -0.114 0.000 1.435 113 I HN 0.781 nan 8.210 nan 0.000 0.551 114 Q N 4.419 124.221 119.800 0.003 0.000 1.927 114 Q HA -0.162 4.176 4.340 -0.003 0.000 0.210 114 Q C 0.036 176.081 176.000 0.074 0.000 1.001 114 Q CA 1.603 57.422 55.803 0.026 0.000 0.862 114 Q CB 0.258 28.995 28.738 -0.000 0.000 0.934 114 Q HN 0.682 nan 8.270 nan 0.000 0.420 115 S N 0.156 115.916 115.700 0.101 0.000 2.461 115 S HA 0.307 4.775 4.470 -0.003 0.000 0.245 115 S C -1.114 173.606 174.600 0.200 0.000 1.039 115 S CA -0.748 57.546 58.200 0.156 0.000 1.077 115 S CB 0.297 63.538 63.200 0.068 0.000 1.171 115 S HN 0.340 nan 8.310 nan 0.000 0.433 116 F N 1.288 121.222 119.950 -0.027 0.000 2.420 116 F HA 0.898 5.422 4.527 -0.004 0.000 0.342 116 F C 0.152 175.940 175.800 -0.021 0.000 1.113 116 F CA -0.856 57.110 58.000 -0.057 0.000 1.059 116 F CB 0.524 39.458 39.000 -0.110 0.000 1.128 116 F HN 0.404 nan 8.300 nan 0.000 0.475 117 E N 1.566 121.682 120.200 -0.140 0.000 2.458 117 E HA 0.412 4.760 4.350 -0.003 0.000 0.250 117 E C -1.317 175.208 176.600 -0.126 0.000 0.883 117 E CA -1.285 54.991 56.400 -0.207 0.000 0.868 117 E CB 1.650 31.277 29.700 -0.121 0.000 1.593 117 E HN 0.668 nan 8.360 nan 0.000 0.410 118 Q N 0.917 120.658 119.800 -0.100 0.000 2.331 118 Q HA 0.291 4.629 4.340 -0.003 0.000 0.267 118 Q C 0.003 175.975 176.000 -0.046 0.000 1.006 118 Q CA -0.332 55.436 55.803 -0.059 0.000 0.818 118 Q CB 2.225 30.931 28.738 -0.053 0.000 1.276 118 Q HN 0.397 nan 8.270 nan 0.000 0.450 119 V N -1.387 118.505 119.914 -0.037 0.000 3.427 119 V HA 0.633 4.751 4.120 -0.003 0.000 0.305 119 V C 0.578 176.656 176.094 -0.026 0.000 1.412 119 V CA 0.753 63.034 62.300 -0.031 0.000 1.086 119 V CB -0.046 31.759 31.823 -0.030 0.000 0.964 119 V HN 0.946 nan 8.190 nan 0.000 0.439 120 G N 0.753 109.537 108.800 -0.026 0.000 2.174 120 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.070 120 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.070 120 G C 0.440 175.326 174.900 -0.023 0.000 1.120 120 G CA 0.298 45.385 45.100 -0.022 0.000 1.194 120 G HN 0.454 nan 8.290 nan 0.000 0.435 121 T N 1.844 116.384 114.554 -0.023 0.000 3.317 121 T HA 0.403 4.751 4.350 -0.003 0.000 0.250 121 T C 0.483 175.157 174.700 -0.043 0.000 1.106 121 T CA 1.617 63.701 62.100 -0.027 0.000 0.986 121 T CB -1.009 67.847 68.868 -0.019 0.000 1.010 121 T HN 0.775 nan 8.240 nan 0.000 0.560 122 K N -0.922 119.452 120.400 -0.045 0.000 2.522 122 K HA 0.652 4.970 4.320 -0.003 0.000 0.275 122 K C -1.741 174.831 176.600 -0.046 0.000 1.006 122 K CA -1.091 55.159 56.287 -0.062 0.000 0.890 122 K CB 1.565 34.032 32.500 -0.055 0.000 1.475 122 K HN -0.134 nan 8.250 nan 0.000 0.441 123 V N 1.067 120.951 119.914 -0.050 0.000 2.513 123 V HA 0.256 4.374 4.120 -0.003 0.000 0.299 123 V C -0.691 175.351 176.094 -0.087 0.000 1.035 123 V CA -0.872 61.417 62.300 -0.018 0.000 0.889 123 V CB 1.256 33.159 31.823 0.133 0.000 0.988 123 V HN 0.874 nan 8.190 nan 0.000 0.440 124 N N 3.736 122.401 118.700 -0.059 0.000 2.949 124 N HA 0.275 5.013 4.740 -0.003 0.000 0.243 124 N C -0.620 174.860 175.510 -0.050 0.000 1.113 124 N CA -0.227 52.787 53.050 -0.060 0.000 0.980 124 N CB 0.639 39.103 38.487 -0.038 0.000 1.256 124 N HN 0.469 nan 8.380 nan 0.000 0.508 125 V N 1.922 121.731 119.914 -0.175 0.000 2.655 125 V HA 0.245 4.363 4.120 -0.003 0.000 0.300 125 V C 0.644 176.704 176.094 -0.056 0.000 1.044 125 V CA 0.054 62.219 62.300 -0.224 0.000 1.095 125 V CB 0.984 32.469 31.823 -0.563 0.000 0.952 125 V HN 0.545 nan 8.190 nan 0.000 0.485 126 T N 3.635 118.169 114.554 -0.033 0.000 2.900 126 T HA 0.619 4.967 4.350 -0.003 0.000 0.295 126 T C -0.687 173.957 174.700 -0.094 0.000 1.044 126 T CA -0.463 61.598 62.100 -0.065 0.000 0.995 126 T CB 2.006 70.860 68.868 -0.024 0.000 1.072 126 T HN 0.367 nan 8.240 nan 0.000 0.473 127 V N 2.029 121.834 119.914 -0.181 0.000 2.555 127 V HA 0.399 4.516 4.120 -0.003 0.000 0.302 127 V C 0.262 176.280 176.094 -0.127 0.000 1.038 127 V CA -0.968 61.212 62.300 -0.199 0.000 0.887 127 V CB 1.760 33.305 31.823 -0.463 0.000 0.991 127 V HN 0.933 nan 8.190 nan 0.000 0.434 128 E N 2.910 123.078 120.200 -0.052 0.000 2.376 128 E HA -0.018 4.330 4.350 -0.003 0.000 0.266 128 E C -0.502 176.109 176.600 0.018 0.000 1.009 128 E CA -0.474 55.921 56.400 -0.008 0.000 0.902 128 E CB 0.672 30.382 29.700 0.016 0.000 0.972 128 E HN 0.666 nan 8.360 nan 0.000 0.439 129 D N 4.999 125.417 120.400 0.030 0.000 2.357 129 D HA -0.027 4.611 4.640 -0.003 0.000 0.265 129 D C -0.420 175.935 176.300 0.091 0.000 1.334 129 D CA 0.108 54.150 54.000 0.071 0.000 0.984 129 D CB 0.127 40.963 40.800 0.060 0.000 1.077 129 D HN 0.334 nan 8.370 nan 0.000 0.514 130 E N 1.940 122.214 120.200 0.125 0.000 2.508 130 E HA -0.129 4.219 4.350 -0.003 0.000 0.266 130 E C 0.495 177.176 176.600 0.134 0.000 1.010 130 E CA 0.473 56.950 56.400 0.130 0.000 0.955 130 E CB 0.677 30.475 29.700 0.163 0.000 0.946 130 E HN 0.425 nan 8.360 nan 0.000 0.454 131 R N 1.588 122.159 120.500 0.119 0.000 2.229 131 R HA 0.170 4.508 4.340 -0.003 0.000 0.328 131 R C -0.157 176.259 176.300 0.193 0.000 1.009 131 R CA -0.215 55.960 56.100 0.125 0.000 0.864 131 R CB 0.615 30.945 30.300 0.050 0.000 1.085 131 R HN 0.588 nan 8.270 nan 0.000 0.453 132 T N 0.912 115.609 114.554 0.238 0.000 2.944 132 T HA 0.231 4.579 4.350 -0.003 0.000 0.284 132 T C 1.140 176.029 174.700 0.315 0.000 1.010 132 T CA -1.039 61.229 62.100 0.279 0.000 1.025 132 T CB 1.085 70.100 68.868 0.245 0.000 1.079 132 T HN 0.389 nan 8.240 nan 0.000 0.516 133 L N 1.474 122.861 121.223 0.272 0.000 2.552 133 L HA 0.165 4.503 4.340 -0.003 0.000 0.227 133 L C 1.052 177.893 176.870 -0.048 0.000 1.146 133 L CA 0.555 55.499 54.840 0.174 0.000 0.858 133 L CB -0.595 41.575 42.059 0.185 0.000 0.969 133 L HN 0.601 nan 8.230 nan 0.000 0.451 134 V N 1.967 121.829 119.914 -0.086 0.000 2.278 134 V HA -0.070 4.048 4.120 -0.003 0.000 0.235 134 V C 1.093 177.031 176.094 -0.261 0.000 1.281 134 V CA -0.141 62.012 62.300 -0.246 0.000 1.351 134 V CB -0.817 30.713 31.823 -0.487 0.000 1.411 134 V HN 0.309 nan 8.190 nan 0.000 0.491 135 R N 4.404 124.689 120.500 -0.359 0.000 2.404 135 R HA 0.134 4.472 4.340 -0.003 0.000 0.315 135 R C 0.140 176.291 176.300 -0.248 0.000 1.032 135 R CA 0.407 56.221 56.100 -0.478 0.000 0.992 135 R CB -0.001 29.958 30.300 -0.568 0.000 0.959 135 R HN 0.591 nan 8.270 nan 0.000 0.428 136 R N 4.820 125.216 120.500 -0.173 0.000 2.320 136 R HA 0.135 4.473 4.340 -0.003 0.000 0.319 136 R C -0.901 175.361 176.300 -0.063 0.000 0.969 136 R CA -0.248 55.789 56.100 -0.104 0.000 0.857 136 R CB 0.286 30.534 30.300 -0.087 0.000 1.160 136 R HN 1.055 nan 8.270 nan 0.000 0.491 137 N N 4.337 123.003 118.700 -0.057 0.000 2.681 137 N HA -0.263 4.475 4.740 -0.003 0.000 0.259 137 N C -0.705 174.799 175.510 -0.012 0.000 1.066 137 N CA 0.769 53.801 53.050 -0.029 0.000 0.717 137 N CB -0.439 38.037 38.487 -0.018 0.000 0.885 137 N HN 1.005 nan 8.380 nan 0.000 0.547 138 N N -2.288 116.399 118.700 -0.021 0.000 2.887 138 N HA -0.195 4.543 4.740 -0.003 0.000 0.219 138 N C -0.552 175.003 175.510 0.075 0.000 0.855 138 N CA 2.343 55.402 53.050 0.016 0.000 1.164 138 N CB -0.948 37.559 38.487 0.033 0.000 0.969 138 N HN 0.592 nan 8.380 nan 0.000 0.610 139 T N -0.258 114.341 114.554 0.076 0.000 2.936 139 T HA 0.671 5.019 4.350 -0.003 0.000 0.282 139 T C 0.318 175.138 174.700 0.200 0.000 1.003 139 T CA -0.514 61.709 62.100 0.204 0.000 1.005 139 T CB 1.095 70.040 68.868 0.128 0.000 1.097 139 T HN 0.088 nan 8.240 nan 0.000 0.532 140 F N -0.069 119.878 119.950 -0.004 0.000 2.461 140 F HA 0.686 5.211 4.527 -0.003 0.000 0.337 140 F C 0.013 175.802 175.800 -0.018 0.000 1.079 140 F CA -1.316 56.679 58.000 -0.009 0.000 1.032 140 F CB 0.883 39.889 39.000 0.009 0.000 1.327 140 F HN 0.059 nan 8.300 nan 0.000 0.491 141 L N 0.420 121.743 121.223 0.166 0.000 2.408 141 L HA 0.403 4.741 4.340 -0.003 0.000 0.268 141 L C -0.695 176.230 176.870 0.091 0.000 0.986 141 L CA -0.739 54.142 54.840 0.068 0.000 0.820 141 L CB 2.032 44.067 42.059 -0.040 0.000 1.303 141 L HN 0.484 nan 8.230 nan 0.000 0.411 142 S N 1.329 117.082 115.700 0.089 0.000 2.617 142 S HA 0.353 4.821 4.470 -0.003 0.000 0.269 142 S C 1.410 176.097 174.600 0.145 0.000 1.292 142 S CA -0.655 57.616 58.200 0.118 0.000 1.010 142 S CB 1.266 64.526 63.200 0.101 0.000 0.944 142 S HN 0.505 nan 8.310 nan 0.000 0.536 143 L N 1.190 122.544 121.223 0.220 0.000 2.034 143 L HA -0.225 4.113 4.340 -0.003 0.000 0.217 143 L C 2.681 179.742 176.870 0.318 0.000 1.077 143 L CA 1.464 56.514 54.840 0.350 0.000 0.769 143 L CB -0.501 41.762 42.059 0.339 0.000 0.890 143 L HN 0.534 nan 8.230 nan 0.000 0.435 144 R N 0.568 121.199 120.500 0.218 0.000 2.120 144 R HA -0.161 4.177 4.340 -0.003 0.000 0.234 144 R C 1.610 177.987 176.300 0.128 0.000 1.123 144 R CA 1.761 57.965 56.100 0.173 0.000 0.975 144 R CB -0.532 29.845 30.300 0.129 0.000 0.866 144 R HN 0.409 nan 8.270 nan 0.000 0.446 145 D N -1.161 119.295 120.400 0.093 0.000 2.149 145 D HA -0.076 4.562 4.640 -0.003 0.000 0.201 145 D C 1.732 178.034 176.300 0.004 0.000 0.972 145 D CA 1.186 55.210 54.000 0.041 0.000 0.835 145 D CB 0.062 40.876 40.800 0.024 0.000 0.966 145 D HN 0.017 nan 8.370 nan 0.000 0.476 146 V N 0.139 120.038 119.914 -0.024 0.000 2.232 146 V HA -0.157 3.961 4.120 -0.003 0.000 0.239 146 V C 1.644 177.679 176.094 -0.098 0.000 1.040 146 V CA 1.287 63.475 62.300 -0.187 0.000 0.996 146 V CB -0.603 30.952 31.823 -0.447 0.000 0.638 146 V HN 0.115 nan 8.190 nan 0.000 0.453 147 F N 1.030 121.092 119.950 0.186 0.000 2.771 147 F HA 0.293 4.819 4.527 -0.003 0.000 0.299 147 F C 1.949 177.841 175.800 0.153 0.000 1.177 147 F CA 0.661 58.788 58.000 0.211 0.000 1.450 147 F CB -1.224 37.801 39.000 0.041 0.000 1.114 147 F HN 0.317 nan 8.300 nan 0.000 0.587 148 G N 0.942 109.877 108.800 0.225 0.000 2.805 148 G HA2 -0.427 3.531 3.960 -0.003 0.000 0.360 148 G HA3 -0.427 3.531 3.960 -0.003 0.000 0.360 148 G C 1.310 176.293 174.900 0.138 0.000 1.164 148 G CA 1.117 46.304 45.100 0.144 0.000 0.954 148 G HN 0.274 nan 8.290 nan 0.000 0.597 149 K N 1.334 121.809 120.400 0.124 0.000 2.440 149 K HA 0.285 4.603 4.320 -0.003 0.000 0.206 149 K C 0.536 177.192 176.600 0.093 0.000 1.025 149 K CA 0.365 56.706 56.287 0.090 0.000 1.135 149 K CB 0.792 33.329 32.500 0.062 0.000 0.856 149 K HN 0.410 nan 8.250 nan 0.000 0.502 150 D N 0.392 120.880 120.400 0.146 0.000 2.349 150 D HA 0.027 4.665 4.640 -0.003 0.000 0.214 150 D C -0.278 176.016 176.300 -0.009 0.000 1.063 150 D CA 0.006 54.074 54.000 0.114 0.000 0.847 150 D CB 0.342 41.290 40.800 0.247 0.000 0.933 150 D HN 0.031 nan 8.370 nan 0.000 0.513 151 L N 1.924 123.137 121.223 -0.016 0.000 2.280 151 L HA 0.403 4.741 4.340 -0.003 0.000 0.287 151 L C -0.234 176.537 176.870 -0.165 0.000 1.023 151 L CA -0.581 54.157 54.840 -0.169 0.000 0.819 151 L CB 0.474 42.447 42.059 -0.144 0.000 1.212 151 L HN -0.075 nan 8.230 nan 0.000 0.420 152 I N 1.233 121.653 120.570 -0.249 0.000 3.786 152 I HA 0.658 4.826 4.170 -0.003 0.000 0.267 152 I C -1.218 174.700 176.117 -0.330 0.000 1.209 152 I CA -0.879 60.330 61.300 -0.151 0.000 1.157 152 I CB 1.803 39.765 38.000 -0.064 0.000 1.399 152 I HN 0.506 nan 8.210 nan 0.000 0.502 153 Y N -1.552 118.743 120.300 -0.008 0.000 2.705 153 Y HA 0.566 5.114 4.550 -0.004 0.000 0.332 153 Y C -0.841 175.238 175.900 0.299 0.000 1.221 153 Y CA -0.593 57.576 58.100 0.115 0.000 1.059 153 Y CB 2.374 40.856 38.460 0.037 0.000 1.298 153 Y HN 0.510 nan 8.280 nan 0.000 0.459 154 T N 2.310 117.202 114.554 0.564 0.000 2.971 154 T HA 0.473 4.821 4.350 -0.003 0.000 0.304 154 T C -2.062 172.477 174.700 -0.269 0.000 1.038 154 T CA -0.463 61.702 62.100 0.108 0.000 1.007 154 T CB 1.479 70.258 68.868 -0.149 0.000 1.055 154 T HN 0.388 nan 8.240 nan 0.000 0.451 155 L N 4.231 125.000 121.223 -0.756 0.000 2.324 155 L HA 0.558 4.896 4.340 -0.003 0.000 0.274 155 L C -1.660 175.036 176.870 -0.291 0.000 1.012 155 L CA -0.592 53.769 54.840 -0.799 0.000 0.859 155 L CB 0.141 41.256 42.059 -1.573 0.000 1.224 155 L HN 0.587 nan 8.230 nan 0.000 0.429 156 Y N 5.395 125.769 120.300 0.123 0.000 2.350 156 Y HA 0.507 5.055 4.550 -0.003 0.000 0.340 156 Y C -0.537 175.580 175.900 0.363 0.000 1.006 156 Y CA -0.261 57.952 58.100 0.187 0.000 1.166 156 Y CB 0.661 39.222 38.460 0.169 0.000 1.168 156 Y HN 0.538 nan 8.280 nan 0.000 0.502 157 Y N -0.070 120.421 120.300 0.318 0.000 2.406 157 Y HA 0.689 5.237 4.550 -0.003 0.000 0.340 157 Y C -1.645 174.409 175.900 0.256 0.000 0.975 157 Y CA -2.626 55.645 58.100 0.287 0.000 1.056 157 Y CB 0.665 39.303 38.460 0.296 0.000 1.210 157 Y HN 0.412 nan 8.280 nan 0.000 0.448 158 W N 4.360 125.603 121.300 -0.096 0.000 2.570 158 W HA 0.640 5.298 4.660 -0.004 0.000 0.337 158 W C -0.125 176.139 176.519 -0.426 0.000 1.067 158 W CA -1.396 55.813 57.345 -0.226 0.000 1.229 158 W CB 1.588 30.949 29.460 -0.165 0.000 1.355 158 W HN 0.608 nan 8.180 nan 0.000 0.555 159 K N -0.169 120.029 120.400 -0.335 0.000 2.267 159 K HA 0.553 4.871 4.320 -0.003 0.000 0.236 159 K C -0.071 176.399 176.600 -0.216 0.000 1.030 159 K CA -0.792 55.114 56.287 -0.634 0.000 0.930 159 K CB 0.680 32.688 32.500 -0.821 0.000 1.182 159 K HN 0.231 nan 8.250 nan 0.000 0.474 160 S N 1.173 116.788 115.700 -0.142 0.000 2.714 160 S HA -0.048 4.420 4.470 -0.003 0.000 0.318 160 S C 0.710 175.295 174.600 -0.025 0.000 1.219 160 S CA 0.951 59.127 58.200 -0.039 0.000 1.175 160 S CB -0.622 62.581 63.200 0.006 0.000 0.961 160 S HN 0.812 nan 8.310 nan 0.000 0.518 161 S N 2.431 118.131 115.700 -0.000 0.000 2.361 161 S HA -0.299 4.169 4.470 -0.003 0.000 0.247 161 S C 0.716 175.328 174.600 0.020 0.000 1.218 161 S CA 1.987 60.197 58.200 0.017 0.000 1.502 161 S CB -2.243 60.960 63.200 0.004 0.000 1.893 161 S HN 2.302 nan 8.310 nan 0.000 0.610 162 S N 0.017 115.706 115.700 -0.018 0.000 3.018 162 S HA -0.143 4.325 4.470 -0.003 0.000 0.636 162 S C 0.730 175.275 174.600 -0.092 0.000 2.973 162 S CA 1.456 59.615 58.200 -0.069 0.000 3.169 162 S CB -1.617 61.581 63.200 -0.002 0.000 0.332 162 S HN 2.416 nan 8.310 nan 0.000 1.796 163 S N -2.345 113.257 115.700 -0.162 0.000 1.972 163 S HA 0.483 4.951 4.470 -0.003 0.000 0.236 163 S C 0.418 174.889 174.600 -0.215 0.000 0.881 163 S CA 0.333 58.442 58.200 -0.151 0.000 1.563 163 S CB -0.102 63.040 63.200 -0.097 0.000 1.099 163 S HN 2.311 nan 8.310 nan 0.000 0.505 164 G N 1.372 110.005 108.800 -0.277 0.000 2.672 164 G HA2 0.628 4.586 3.960 -0.003 0.000 0.292 164 G HA3 0.628 4.586 3.960 -0.003 0.000 0.292 164 G C -2.071 172.553 174.900 -0.460 0.000 1.375 164 G CA -0.890 44.022 45.100 -0.313 0.000 0.890 164 G HN 0.320 nan 8.290 nan 0.000 0.476 165 K N 0.884 121.018 120.400 -0.444 0.000 2.263 165 K HA 0.602 4.920 4.320 -0.003 0.000 0.272 165 K C -0.452 175.944 176.600 -0.340 0.000 1.033 165 K CA -0.531 55.468 56.287 -0.481 0.000 0.884 165 K CB 1.832 34.083 32.500 -0.415 0.000 1.107 165 K HN 0.328 nan 8.250 nan 0.000 0.460 166 K N 1.430 121.541 120.400 -0.483 0.000 2.203 166 K HA 0.503 4.821 4.320 -0.003 0.000 0.251 166 K C -0.579 175.719 176.600 -0.504 0.000 0.944 166 K CA -0.870 55.026 56.287 -0.652 0.000 0.829 166 K CB 1.953 33.667 32.500 -1.310 0.000 1.125 166 K HN 0.892 nan 8.250 nan 0.000 0.430 167 T N -1.676 112.763 114.554 -0.191 0.000 2.893 167 T HA 0.822 5.170 4.350 -0.003 0.000 0.291 167 T C -0.919 173.834 174.700 0.089 0.000 1.028 167 T CA -0.937 61.123 62.100 -0.067 0.000 0.995 167 T CB 1.886 70.703 68.868 -0.085 0.000 1.051 167 T HN 0.617 nan 8.240 nan 0.000 0.470 168 A N 2.222 125.048 122.820 0.011 0.000 2.549 168 A HA 0.857 5.175 4.320 -0.003 0.000 0.297 168 A C -0.943 176.737 177.584 0.160 0.000 1.061 168 A CA -1.174 50.911 52.037 0.079 0.000 0.690 168 A CB 1.619 20.668 19.000 0.081 0.000 1.287 168 A HN 1.237 nan 8.150 nan 0.000 0.402 169 K N -0.474 120.127 120.400 0.334 0.000 2.477 169 K HA 0.890 5.208 4.320 -0.003 0.000 0.255 169 K C -1.178 175.580 176.600 0.264 0.000 0.952 169 K CA -0.430 56.139 56.287 0.470 0.000 0.826 169 K CB 2.332 34.963 32.500 0.218 0.000 1.331 169 K HN 0.948 nan 8.250 nan 0.000 0.437 170 T N -0.824 113.767 114.554 0.061 0.000 3.295 170 T HA 0.205 4.553 4.350 -0.003 0.000 0.331 170 T C 0.127 174.771 174.700 -0.095 0.000 1.142 170 T CA -1.022 61.025 62.100 -0.089 0.000 1.078 170 T CB 0.885 69.615 68.868 -0.230 0.000 1.150 170 T HN 0.748 nan 8.240 nan 0.000 0.465 171 N N 1.749 120.429 118.700 -0.033 0.000 2.512 171 N HA -0.112 4.626 4.740 -0.003 0.000 0.183 171 N C 1.395 176.901 175.510 -0.007 0.000 1.073 171 N CA 1.164 54.209 53.050 -0.008 0.000 0.911 171 N CB -0.587 37.900 38.487 0.000 0.000 0.964 171 N HN 0.839 nan 8.380 nan 0.000 0.447 172 T N -0.732 113.789 114.554 -0.054 0.000 2.845 172 T HA -0.083 4.265 4.350 -0.003 0.000 0.224 172 T C 1.117 175.777 174.700 -0.067 0.000 1.102 172 T CA 1.091 63.156 62.100 -0.058 0.000 1.937 172 T CB -0.144 68.672 68.868 -0.087 0.000 1.225 172 T HN 0.294 nan 8.240 nan 0.000 0.383 173 N N 0.333 118.932 118.700 -0.167 0.000 0.000 173 N HA -0.023 4.715 4.740 -0.003 0.000 0.000 173 N C -1.593 173.734 175.510 -0.305 0.000 0.000 173 N CA -0.017 52.898 53.050 -0.226 0.000 0.000 173 N CB 0.691 39.113 38.487 -0.108 0.000 0.000 173 N HN 0.549 nan 8.380 nan 0.000 0.000 174 E N 0.770 120.780 120.200 -0.317 0.000 2.265 174 E HA 0.285 4.633 4.350 -0.003 0.000 0.262 174 E C -0.875 175.558 176.600 -0.279 0.000 0.889 174 E CA -0.429 55.821 56.400 -0.251 0.000 0.789 174 E CB 0.949 30.570 29.700 -0.133 0.000 1.221 174 E HN 0.019 nan 8.360 nan 0.000 0.414 175 F N 1.349 121.209 119.950 -0.150 0.000 2.378 175 F HA 0.409 4.934 4.527 -0.003 0.000 0.319 175 F C 0.933 176.637 175.800 -0.160 0.000 1.155 175 F CA -0.624 57.285 58.000 -0.152 0.000 1.157 175 F CB 0.780 39.653 39.000 -0.212 0.000 1.252 175 F HN 0.334 nan 8.300 nan 0.000 0.550 176 L N 3.564 124.844 121.223 0.095 0.000 2.367 176 L HA 0.305 4.643 4.340 -0.003 0.000 0.263 176 L C -0.993 175.854 176.870 -0.038 0.000 1.473 176 L CA -0.101 54.732 54.840 -0.012 0.000 0.807 176 L CB 0.271 42.324 42.059 -0.011 0.000 0.968 176 L HN 0.457 nan 8.230 nan 0.000 0.520 177 I N -1.692 118.806 120.570 -0.120 0.000 2.519 177 I HA 0.365 4.533 4.170 -0.003 0.000 0.287 177 I C -0.326 175.712 176.117 -0.132 0.000 1.047 177 I CA -0.459 60.749 61.300 -0.155 0.000 1.381 177 I CB 0.943 38.683 38.000 -0.433 0.000 1.417 177 I HN 0.359 nan 8.210 nan 0.000 0.540 178 D N 5.754 126.109 120.400 -0.074 0.000 2.316 178 D HA 0.431 5.069 4.640 -0.003 0.000 0.245 178 D C -0.018 176.213 176.300 -0.115 0.000 1.171 178 D CA -0.414 53.544 54.000 -0.069 0.000 0.856 178 D CB 1.494 42.281 40.800 -0.022 0.000 1.090 178 D HN 0.350 nan 8.370 nan 0.000 0.476 179 V N 2.090 121.893 119.914 -0.186 0.000 3.096 179 V HA 0.178 4.296 4.120 -0.003 0.000 0.319 179 V C 0.943 176.950 176.094 -0.146 0.000 1.082 179 V CA -0.760 61.347 62.300 -0.321 0.000 1.022 179 V CB 1.475 32.995 31.823 -0.505 0.000 1.103 179 V HN 0.559 nan 8.190 nan 0.000 0.455 180 D N 1.226 121.565 120.400 -0.101 0.000 1.658 180 D HA 0.049 4.687 4.640 -0.003 0.000 0.319 180 D C 0.653 176.949 176.300 -0.007 0.000 1.076 180 D CA 0.784 54.782 54.000 -0.004 0.000 0.860 180 D CB 0.218 41.058 40.800 0.066 0.000 1.368 180 D HN 0.508 nan 8.370 nan 0.000 0.468 181 K N -1.140 119.273 120.400 0.022 0.000 2.603 181 K HA 0.319 4.637 4.320 -0.003 0.000 0.202 181 K C 0.485 177.106 176.600 0.036 0.000 1.279 181 K CA -0.053 56.245 56.287 0.019 0.000 1.056 181 K CB 2.220 34.730 32.500 0.017 0.000 1.062 181 K HN 0.307 nan 8.250 nan 0.000 0.606 182 G N 0.901 109.738 108.800 0.061 0.000 3.246 182 G HA2 0.030 3.988 3.960 -0.003 0.000 0.160 182 G HA3 0.030 3.988 3.960 -0.003 0.000 0.160 182 G C -1.095 173.878 174.900 0.121 0.000 1.458 182 G CA -0.595 44.550 45.100 0.074 0.000 1.139 182 G HN 0.138 nan 8.290 nan 0.000 0.750 183 E N 2.244 122.529 120.200 0.141 0.000 3.556 183 E HA -0.130 4.218 4.350 -0.003 0.000 0.291 183 E C -0.212 176.557 176.600 0.283 0.000 0.761 183 E CA 0.131 56.640 56.400 0.182 0.000 1.045 183 E CB -0.064 29.764 29.700 0.212 0.000 0.825 183 E HN 0.243 nan 8.360 nan 0.000 0.541 184 N N 1.833 120.641 118.700 0.181 0.000 2.374 184 N HA 0.033 4.771 4.740 -0.003 0.000 0.241 184 N C -0.693 174.964 175.510 0.244 0.000 1.262 184 N CA 0.766 53.934 53.050 0.197 0.000 0.880 184 N CB 0.290 38.833 38.487 0.094 0.000 1.105 184 N HN 0.281 nan 8.380 nan 0.000 0.438 185 Y N -0.411 119.858 120.300 -0.052 0.000 2.536 185 Y HA 0.357 4.905 4.550 -0.003 0.000 0.347 185 Y C 0.060 175.659 175.900 -0.502 0.000 1.000 185 Y CA -0.731 57.253 58.100 -0.192 0.000 1.051 185 Y CB 1.400 39.757 38.460 -0.170 0.000 1.259 185 Y HN 0.401 nan 8.280 nan 0.000 0.468 186 c N 2.233 120.569 118.600 -0.441 0.000 2.470 186 c HA 0.694 5.262 4.570 -0.003 0.000 0.341 186 c C -1.144 172.507 174.090 -0.733 0.000 1.190 186 c CA -0.998 55.019 56.329 -0.520 0.000 1.904 186 c CB 0.426 42.781 42.510 -0.259 0.000 2.354 186 c HN 0.564 nan 8.230 nan 0.000 0.509 187 F N 1.151 121.089 119.950 -0.020 0.000 2.612 187 F HA 0.426 4.951 4.527 -0.003 0.000 0.332 187 F C 0.263 176.027 175.800 -0.060 0.000 1.167 187 F CA -0.373 57.594 58.000 -0.055 0.000 0.970 187 F CB 1.415 40.271 39.000 -0.239 0.000 1.234 187 F HN 0.441 nan 8.300 nan 0.000 0.453 188 S N 3.719 119.547 115.700 0.214 0.000 2.520 188 S HA 0.754 5.222 4.470 -0.003 0.000 0.324 188 S C -0.655 174.090 174.600 0.241 0.000 1.069 188 S CA -0.414 57.898 58.200 0.187 0.000 1.121 188 S CB 0.151 63.472 63.200 0.202 0.000 0.971 188 S HN 0.321 nan 8.310 nan 0.000 0.463 189 V N 4.740 124.756 119.914 0.171 0.000 2.973 189 V HA 0.710 4.828 4.120 -0.003 0.000 0.314 189 V C -0.335 175.921 176.094 0.270 0.000 1.066 189 V CA -0.803 61.615 62.300 0.197 0.000 1.021 189 V CB 1.549 33.486 31.823 0.189 0.000 1.076 189 V HN 0.889 nan 8.190 nan 0.000 0.462 190 Q N 1.157 121.163 119.800 0.344 0.000 2.380 190 Q HA 0.695 5.033 4.340 -0.003 0.000 0.245 190 Q C -0.927 175.240 176.000 0.277 0.000 0.893 190 Q CA -0.647 55.335 55.803 0.297 0.000 0.922 190 Q CB 1.417 30.317 28.738 0.270 0.000 1.432 190 Q HN 1.036 nan 8.270 nan 0.000 0.434 191 A N 2.248 125.178 122.820 0.185 0.000 2.531 191 A HA 0.510 4.828 4.320 -0.003 0.000 0.236 191 A C -0.264 177.146 177.584 -0.290 0.000 1.062 191 A CA 0.075 51.923 52.037 -0.315 0.000 0.760 191 A CB 0.617 19.483 19.000 -0.223 0.000 0.995 191 A HN 0.612 nan 8.150 nan 0.000 0.501 192 V N 2.875 122.522 119.914 -0.445 0.000 2.808 192 V HA 0.386 4.504 4.120 -0.003 0.000 0.308 192 V C -1.193 174.712 176.094 -0.315 0.000 1.099 192 V CA -0.306 61.828 62.300 -0.275 0.000 0.920 192 V CB 1.972 33.712 31.823 -0.138 0.000 1.014 192 V HN 0.704 nan 8.190 nan 0.000 0.425 193 I N 7.182 127.586 120.570 -0.277 0.000 2.502 193 I HA 0.379 4.547 4.170 -0.003 0.000 0.276 193 I C -1.370 174.654 176.117 -0.155 0.000 1.057 193 I CA -1.820 59.320 61.300 -0.267 0.000 1.163 193 I CB 1.875 39.639 38.000 -0.394 0.000 1.288 193 I HN 0.416 nan 8.210 nan 0.000 0.479 194 P HA -0.137 nan 4.420 nan 0.000 0.220 194 P C 1.075 178.351 177.300 -0.040 0.000 1.148 194 P CA 1.131 64.197 63.100 -0.057 0.000 0.803 194 P CB 0.244 31.921 31.700 -0.037 0.000 0.782 195 S N -1.765 113.914 115.700 -0.034 0.000 2.607 195 S HA 0.043 4.511 4.470 -0.003 0.000 0.224 195 S C 1.177 175.769 174.600 -0.013 0.000 0.969 195 S CA -0.221 57.975 58.200 -0.006 0.000 0.927 195 S CB -0.619 62.598 63.200 0.027 0.000 0.772 195 S HN 0.065 nan 8.310 nan 0.000 0.533 196 R N 1.087 121.558 120.500 -0.048 0.000 2.583 196 R HA 0.346 4.684 4.340 -0.003 0.000 0.268 196 R C 0.689 176.965 176.300 -0.040 0.000 1.101 196 R CA 0.630 56.696 56.100 -0.056 0.000 1.180 196 R CB 0.430 30.666 30.300 -0.105 0.000 1.128 196 R HN 0.448 nan 8.270 nan 0.000 0.568 197 T N -2.673 111.858 114.554 -0.039 0.000 3.231 197 T HA 0.203 4.551 4.350 -0.003 0.000 0.292 197 T C 0.431 175.112 174.700 -0.031 0.000 1.001 197 T CA -0.363 61.720 62.100 -0.028 0.000 0.920 197 T CB 0.428 69.284 68.868 -0.020 0.000 1.140 197 T HN 0.349 nan 8.240 nan 0.000 0.525 198 V N 0.535 120.423 119.914 -0.043 0.000 5.573 198 V HA 0.428 4.546 4.120 -0.003 0.000 0.108 198 V C -0.810 175.259 176.094 -0.042 0.000 1.080 198 V CA -0.217 62.061 62.300 -0.037 0.000 1.086 198 V CB 0.399 32.198 31.823 -0.041 0.000 1.574 198 V HN 0.358 nan 8.190 nan 0.000 0.634 199 N N 0.821 119.484 118.700 -0.062 0.000 3.324 199 N HA 0.275 5.013 4.740 -0.003 0.000 0.302 199 N C 0.815 176.264 175.510 -0.101 0.000 1.360 199 N CA -0.300 52.710 53.050 -0.067 0.000 1.190 199 N CB 0.462 38.909 38.487 -0.066 0.000 1.462 199 N HN 0.387 nan 8.380 nan 0.000 0.532 200 R N 0.897 121.346 120.500 -0.085 0.000 2.080 200 R HA -0.057 4.281 4.340 -0.003 0.000 0.236 200 R C 0.168 176.403 176.300 -0.108 0.000 1.137 200 R CA 1.140 57.179 56.100 -0.100 0.000 0.943 200 R CB -0.053 30.210 30.300 -0.063 0.000 0.846 200 R HN 0.221 nan 8.270 nan 0.000 0.431 201 K N 0.637 121.000 120.400 -0.062 0.000 2.156 201 K HA 0.204 4.522 4.320 -0.003 0.000 0.254 201 K C 0.099 176.681 176.600 -0.030 0.000 0.950 201 K CA -0.468 55.796 56.287 -0.038 0.000 0.849 201 K CB 2.067 34.577 32.500 0.016 0.000 1.100 201 K HN 0.067 nan 8.250 nan 0.000 0.434 202 S N 0.417 116.107 115.700 -0.018 0.000 2.301 202 S HA 0.289 4.757 4.470 -0.003 0.000 0.245 202 S C 0.291 174.914 174.600 0.038 0.000 1.191 202 S CA -0.448 57.752 58.200 0.001 0.000 1.032 202 S CB 0.257 63.457 63.200 0.001 0.000 1.104 202 S HN 0.644 nan 8.310 nan 0.000 0.453 203 T N -0.544 114.042 114.554 0.053 0.000 2.888 203 T HA 0.451 4.799 4.350 -0.003 0.000 0.284 203 T C -1.092 173.662 174.700 0.090 0.000 1.017 203 T CA -0.856 61.279 62.100 0.058 0.000 1.022 203 T CB 0.772 69.665 68.868 0.041 0.000 1.013 203 T HN 0.453 nan 8.240 nan 0.000 0.465 204 D N 2.727 123.178 120.400 0.085 0.000 2.402 204 D HA 0.056 4.694 4.640 -0.003 0.000 0.268 204 D C 0.642 176.995 176.300 0.088 0.000 1.294 204 D CA 0.450 54.518 54.000 0.113 0.000 0.945 204 D CB 0.631 41.470 40.800 0.066 0.000 1.112 204 D HN 0.659 nan 8.370 nan 0.000 0.517 205 S N 4.187 119.955 115.700 0.113 0.000 2.561 205 S HA 0.029 4.497 4.470 -0.003 0.000 0.294 205 S C -2.032 172.594 174.600 0.043 0.000 1.294 205 S CA -1.110 57.138 58.200 0.080 0.000 1.055 205 S CB 0.446 63.701 63.200 0.092 0.000 0.819 205 S HN 0.244 nan 8.310 nan 0.000 0.503 206 P HA -0.028 nan 4.420 nan 0.000 0.264 206 P C 0.099 177.388 177.300 -0.019 0.000 1.179 206 P CA -0.154 62.943 63.100 -0.006 0.000 0.763 206 P CB 0.346 32.045 31.700 -0.002 0.000 0.806 207 V N 3.002 122.886 119.914 -0.051 0.000 2.811 207 V HA 0.109 4.227 4.120 -0.003 0.000 0.302 207 V C 0.156 176.210 176.094 -0.065 0.000 1.063 207 V CA 0.395 62.650 62.300 -0.075 0.000 1.088 207 V CB 0.223 31.956 31.823 -0.150 0.000 0.982 207 V HN 0.503 nan 8.190 nan 0.000 0.485 208 E N 5.020 125.172 120.200 -0.081 0.000 2.528 208 E HA 0.299 4.647 4.350 -0.003 0.000 0.277 208 E C -0.513 176.074 176.600 -0.021 0.000 0.980 208 E CA -0.343 56.026 56.400 -0.052 0.000 0.796 208 E CB 1.164 30.782 29.700 -0.137 0.000 1.427 208 E HN 0.850 nan 8.360 nan 0.000 0.394 209 c N 1.204 119.830 118.600 0.045 0.000 1.426 209 c HA 0.496 5.064 4.570 -0.003 0.000 0.156 209 c C 0.967 175.218 174.090 0.269 0.000 2.993 209 c CA -0.357 56.005 56.329 0.055 0.000 1.872 209 c CB -0.194 42.297 42.510 -0.032 0.000 2.433 209 c HN 0.604 nan 8.230 nan 0.000 0.258 210 M N 0.000 119.692 119.600 0.154 0.000 2.572 210 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 210 M CA 0.000 55.384 55.300 0.140 0.000 0.988 210 M CB 0.000 32.666 32.600 0.111 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411