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 3o18_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPITEAIA AADTQGRFLS NTELQAVDGR FKRAVASMEA ARALTNNAQS DATA SEQUENCE LIDGAAQAVY QKFPYTTTMQ GSQYASTPEG KAKCARDIGY YLRMITYCLV DATA SEQUENCE AGGTGPMDEY LIAGLSEINS TFDLSPSWYI EALKYIKANH XXGLTGQAAV DATA SEQUENCE XXXXXXXXXX EANAYIDYAI NALS 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 0.000 176.248 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.108 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 K N 3.518 123.866 120.400 -0.086 0.000 2.363 2 K HA 0.425 4.744 4.320 -0.002 0.000 0.289 2 K C -0.781 175.778 176.600 -0.068 0.000 1.063 2 K CA 0.533 56.780 56.287 -0.066 0.000 0.967 2 K CB 0.512 32.980 32.500 -0.053 0.000 0.987 2 K HN 0.705 nan 8.250 nan 0.000 0.473 3 T N 1.089 115.608 114.554 -0.059 0.000 2.816 3 T HA 0.356 4.705 4.350 -0.002 0.000 0.299 3 T C -2.372 172.294 174.700 -0.056 0.000 1.230 3 T CA -1.689 60.378 62.100 -0.055 0.000 1.007 3 T CB 1.621 70.455 68.868 -0.056 0.000 1.289 3 T HN 0.205 nan 8.240 nan 0.000 0.508 4 P HA 0.080 nan 4.420 nan 0.000 0.219 4 P C 1.382 178.622 177.300 -0.100 0.000 1.146 4 P CA 0.903 63.954 63.100 -0.080 0.000 0.808 4 P CB -0.041 31.599 31.700 -0.100 0.000 0.779 5 I N -1.224 119.284 120.570 -0.102 0.000 2.429 5 I HA -0.123 4.046 4.170 -0.002 0.000 0.247 5 I C 2.310 178.389 176.117 -0.064 0.000 1.099 5 I CA 1.798 63.039 61.300 -0.098 0.000 1.422 5 I CB -1.252 36.693 38.000 -0.092 0.000 1.112 5 I HN 0.041 nan 8.210 nan 0.000 0.430 6 T N -1.782 112.739 114.554 -0.054 0.000 2.915 6 T HA -0.086 4.263 4.350 -0.002 0.000 0.269 6 T C 1.695 176.369 174.700 -0.043 0.000 1.071 6 T CA 0.868 62.941 62.100 -0.045 0.000 1.132 6 T CB -0.208 68.633 68.868 -0.045 0.000 0.878 6 T HN 0.185 nan 8.240 nan 0.000 0.479 7 E N 1.554 121.727 120.200 -0.046 0.000 2.106 7 E HA 0.067 4.416 4.350 -0.002 0.000 0.192 7 E C 2.616 179.194 176.600 -0.038 0.000 0.984 7 E CA 1.216 57.592 56.400 -0.039 0.000 0.806 7 E CB -0.594 29.082 29.700 -0.039 0.000 0.750 7 E HN 0.695 nan 8.360 nan 0.000 0.458 8 A N 1.217 124.010 122.820 -0.045 0.000 1.873 8 A HA -0.133 4.186 4.320 -0.002 0.000 0.215 8 A C 2.313 179.878 177.584 -0.032 0.000 1.186 8 A CA 1.050 53.062 52.037 -0.040 0.000 0.616 8 A CB -0.611 18.357 19.000 -0.053 0.000 0.823 8 A HN 0.158 nan 8.150 nan 0.000 0.442 9 I N -0.291 120.258 120.570 -0.035 0.000 2.252 9 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 9 I C 2.972 179.068 176.117 -0.035 0.000 1.102 9 I CA 0.976 62.257 61.300 -0.033 0.000 1.385 9 I CB -0.352 37.628 38.000 -0.033 0.000 1.064 9 I HN 0.358 nan 8.210 nan 0.000 0.414 10 A N 0.846 123.646 122.820 -0.033 0.000 1.908 10 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 10 A C 2.544 180.111 177.584 -0.028 0.000 1.181 10 A CA 1.962 53.980 52.037 -0.031 0.000 0.627 10 A CB -0.810 18.172 19.000 -0.030 0.000 0.818 10 A HN 0.439 nan 8.150 nan 0.000 0.445 11 A N -0.112 122.693 122.820 -0.025 0.000 1.858 11 A HA 0.152 4.471 4.320 -0.002 0.000 0.216 11 A C 2.554 180.126 177.584 -0.019 0.000 1.190 11 A CA 2.255 54.280 52.037 -0.020 0.000 0.617 11 A CB -1.169 17.821 19.000 -0.017 0.000 0.827 11 A HN 1.103 nan 8.150 nan 0.000 0.443 12 A N -0.238 122.569 122.820 -0.020 0.000 1.908 12 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 12 A C 1.874 179.434 177.584 -0.039 0.000 1.181 12 A CA 2.297 54.321 52.037 -0.020 0.000 0.627 12 A CB -0.761 18.229 19.000 -0.016 0.000 0.818 12 A HN 0.530 nan 8.150 nan 0.000 0.445 13 D N -0.997 119.374 120.400 -0.048 0.000 2.117 13 D HA -0.098 4.541 4.640 -0.002 0.000 0.197 13 D C 1.907 178.180 176.300 -0.045 0.000 0.987 13 D CA 1.823 55.788 54.000 -0.059 0.000 0.829 13 D CB -0.225 40.541 40.800 -0.056 0.000 0.961 13 D HN 0.359 nan 8.370 nan 0.000 0.460 14 T N -0.141 114.393 114.554 -0.033 0.000 2.881 14 T HA -0.126 4.223 4.350 -0.002 0.000 0.270 14 T C 1.469 176.156 174.700 -0.022 0.000 1.068 14 T CA 0.999 63.084 62.100 -0.026 0.000 1.131 14 T CB -0.124 68.732 68.868 -0.020 0.000 0.871 14 T HN 0.350 nan 8.240 nan 0.000 0.479 15 Q N 0.047 119.834 119.800 -0.022 0.000 2.319 15 Q HA 0.326 4.665 4.340 -0.002 0.000 0.202 15 Q C 1.363 177.352 176.000 -0.019 0.000 0.896 15 Q CA 0.008 55.802 55.803 -0.014 0.000 0.942 15 Q CB 0.511 29.246 28.738 -0.006 0.000 1.083 15 Q HN 0.513 nan 8.270 nan 0.000 0.510 16 G N 2.192 110.969 108.800 -0.037 0.000 2.305 16 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.287 16 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.287 16 G C -0.164 174.700 174.900 -0.060 0.000 1.036 16 G CA 0.388 45.454 45.100 -0.056 0.000 0.887 16 G HN 0.205 nan 8.290 nan 0.000 0.505 17 R N -1.608 118.860 120.500 -0.053 0.000 2.832 17 R HA 0.662 5.001 4.340 -0.002 0.000 0.271 17 R C -0.053 176.223 176.300 -0.039 0.000 0.996 17 R CA -0.953 55.147 56.100 -0.001 0.000 0.977 17 R CB 1.028 31.354 30.300 0.044 0.000 1.168 17 R HN 0.077 nan 8.270 nan 0.000 0.482 18 F N 0.948 120.896 119.950 -0.005 0.000 2.440 18 F HA 0.173 4.700 4.527 -0.000 0.000 0.323 18 F C 0.955 176.751 175.800 -0.006 0.000 1.192 18 F CA -0.202 57.795 58.000 -0.005 0.000 1.252 18 F CB 0.495 39.493 39.000 -0.003 0.000 1.214 18 F HN 0.132 nan 8.300 nan 0.000 0.578 19 L N 1.863 123.204 121.223 0.196 0.000 2.456 19 L HA 0.157 4.496 4.340 -0.002 0.000 0.272 19 L C 0.414 177.345 176.870 0.102 0.000 1.189 19 L CA -0.042 54.860 54.840 0.103 0.000 0.846 19 L CB 0.336 42.441 42.059 0.077 0.000 1.111 19 L HN 0.728 nan 8.230 nan 0.000 0.475 20 S N 0.768 116.503 115.700 0.059 0.000 2.759 20 S HA 0.279 4.748 4.470 -0.002 0.000 0.310 20 S C 0.547 175.161 174.600 0.024 0.000 1.123 20 S CA -0.756 57.469 58.200 0.042 0.000 0.959 20 S CB 1.375 64.596 63.200 0.035 0.000 1.172 20 S HN 0.584 nan 8.310 nan 0.000 0.539 21 N N 0.476 119.186 118.700 0.016 0.000 2.289 21 N HA -0.076 4.663 4.740 -0.002 0.000 0.184 21 N C 1.499 177.012 175.510 0.005 0.000 1.016 21 N CA 1.985 55.041 53.050 0.010 0.000 0.872 21 N CB -0.669 37.822 38.487 0.007 0.000 0.973 21 N HN 0.715 nan 8.380 nan 0.000 0.433 22 T N -0.131 114.426 114.554 0.005 0.000 2.720 22 T HA -0.135 4.214 4.350 -0.002 0.000 0.268 22 T C 1.395 176.091 174.700 -0.008 0.000 1.037 22 T CA 1.562 63.662 62.100 -0.000 0.000 1.144 22 T CB -0.275 68.594 68.868 0.002 0.000 0.864 22 T HN 0.355 nan 8.240 nan 0.000 0.444 23 E N 0.429 120.626 120.200 -0.006 0.000 2.170 23 E HA 0.142 4.491 4.350 -0.002 0.000 0.191 23 E C 1.909 178.491 176.600 -0.030 0.000 0.981 23 E CA 0.121 56.510 56.400 -0.019 0.000 0.830 23 E CB -0.299 29.394 29.700 -0.012 0.000 0.775 23 E HN 0.173 nan 8.360 nan 0.000 0.470 24 L N 0.950 122.164 121.223 -0.015 0.000 2.141 24 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 24 L C 1.966 178.820 176.870 -0.027 0.000 1.094 24 L CA 1.675 56.506 54.840 -0.015 0.000 0.763 24 L CB -0.443 41.622 42.059 0.010 0.000 0.908 24 L HN 0.145 nan 8.230 nan 0.000 0.437 25 Q N -1.495 118.292 119.800 -0.021 0.000 2.119 25 Q HA -0.113 4.226 4.340 -0.002 0.000 0.201 25 Q C 2.342 178.316 176.000 -0.044 0.000 0.972 25 Q CA 1.341 57.131 55.803 -0.021 0.000 0.847 25 Q CB -0.227 28.505 28.738 -0.011 0.000 0.903 25 Q HN 0.561 nan 8.270 nan 0.000 0.433 26 A N 0.253 123.039 122.820 -0.057 0.000 1.902 26 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 26 A C 2.274 179.777 177.584 -0.134 0.000 1.181 26 A CA 1.308 53.299 52.037 -0.075 0.000 0.623 26 A CB -0.595 18.364 19.000 -0.067 0.000 0.818 26 A HN 0.215 nan 8.150 nan 0.000 0.443 27 V N 0.371 120.173 119.914 -0.186 0.000 2.427 27 V HA -0.221 3.898 4.120 -0.002 0.000 0.248 27 V C 2.273 178.095 176.094 -0.454 0.000 1.051 27 V CA 2.323 64.393 62.300 -0.384 0.000 1.048 27 V CB -0.770 30.815 31.823 -0.396 0.000 0.666 27 V HN 0.712 nan 8.190 nan 0.000 0.456 28 D N 0.656 120.948 120.400 -0.179 0.000 2.117 28 D HA -0.113 4.526 4.640 -0.002 0.000 0.197 28 D C 2.204 178.503 176.300 -0.003 0.000 0.987 28 D CA 1.501 55.494 54.000 -0.011 0.000 0.829 28 D CB -0.364 40.462 40.800 0.043 0.000 0.961 28 D HN 0.339 nan 8.370 nan 0.000 0.460 29 G N 0.283 109.057 108.800 -0.044 0.000 2.440 29 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.218 29 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.218 29 G C 1.788 176.677 174.900 -0.019 0.000 1.154 29 G CA 0.559 45.647 45.100 -0.020 0.000 0.767 29 G HN 0.138 nan 8.290 nan 0.000 0.552 30 R N 0.021 120.464 120.500 -0.095 0.000 2.081 30 R HA -0.040 4.299 4.340 -0.002 0.000 0.235 30 R C 2.238 178.562 176.300 0.041 0.000 1.131 30 R CA 1.051 57.100 56.100 -0.085 0.000 0.960 30 R CB -0.786 29.388 30.300 -0.210 0.000 0.856 30 R HN 0.332 nan 8.270 nan 0.000 0.436 31 F N 1.202 121.156 119.950 0.008 0.000 2.186 31 F HA -0.042 4.484 4.527 -0.002 0.000 0.299 31 F C 2.304 178.108 175.800 0.008 0.000 1.090 31 F CA 1.094 59.098 58.000 0.007 0.000 1.307 31 F CB -0.440 38.563 39.000 0.005 0.000 1.019 31 F HN 0.028 nan 8.300 nan 0.000 0.489 32 K N -0.451 120.068 120.400 0.198 0.000 2.103 32 K HA -0.136 4.183 4.320 -0.002 0.000 0.204 32 K C 2.169 178.819 176.600 0.082 0.000 1.052 32 K CA 0.877 57.231 56.287 0.112 0.000 0.945 32 K CB -0.136 32.411 32.500 0.078 0.000 0.722 32 K HN -0.055 nan 8.250 nan 0.000 0.443 33 R N 1.293 121.838 120.500 0.076 0.000 2.189 33 R HA 0.039 4.378 4.340 -0.002 0.000 0.218 33 R C 1.800 178.143 176.300 0.071 0.000 1.074 33 R CA 1.121 57.257 56.100 0.059 0.000 0.991 33 R CB -0.470 29.857 30.300 0.045 0.000 0.883 33 R HN 0.176 nan 8.270 nan 0.000 0.457 34 A N -0.164 122.714 122.820 0.097 0.000 2.024 34 A HA -0.127 4.193 4.320 -0.002 0.000 0.220 34 A C 2.135 179.759 177.584 0.067 0.000 1.164 34 A CA 1.719 53.813 52.037 0.096 0.000 0.643 34 A CB -0.615 18.468 19.000 0.140 0.000 0.806 34 A HN 0.171 nan 8.150 nan 0.000 0.451 35 V N -0.287 119.661 119.914 0.057 0.000 2.255 35 V HA -0.283 3.836 4.120 -0.002 0.000 0.247 35 V C 3.045 179.159 176.094 0.033 0.000 1.051 35 V CA 2.143 64.466 62.300 0.038 0.000 1.018 35 V CB -1.310 30.532 31.823 0.031 0.000 0.641 35 V HN 0.621 nan 8.190 nan 0.000 0.445 36 A N -0.437 122.404 122.820 0.035 0.000 1.930 36 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 36 A C 2.466 180.070 177.584 0.034 0.000 1.175 36 A CA 2.021 54.075 52.037 0.028 0.000 0.627 36 A CB -0.651 18.364 19.000 0.025 0.000 0.815 36 A HN 0.513 nan 8.150 nan 0.000 0.443 37 S N -0.149 115.583 115.700 0.052 0.000 2.356 37 S HA -0.159 4.310 4.470 -0.002 0.000 0.223 37 S C 2.022 176.651 174.600 0.048 0.000 1.032 37 S CA 1.709 59.950 58.200 0.068 0.000 1.005 37 S CB -0.332 62.921 63.200 0.088 0.000 0.867 37 S HN 0.474 nan 8.310 nan 0.000 0.449 38 M N 1.310 120.935 119.600 0.042 0.000 2.175 38 M HA -0.046 4.433 4.480 -0.002 0.000 0.264 38 M C 2.256 178.570 176.300 0.024 0.000 1.063 38 M CA 1.210 56.530 55.300 0.033 0.000 1.119 38 M CB -1.263 31.356 32.600 0.031 0.000 1.377 38 M HN 0.460 nan 8.290 nan 0.000 0.415 39 E N 0.354 120.566 120.200 0.019 0.000 2.085 39 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 39 E C 1.951 178.552 176.600 0.001 0.000 0.994 39 E CA 1.510 57.917 56.400 0.011 0.000 0.801 39 E CB 0.102 29.807 29.700 0.008 0.000 0.743 39 E HN 0.420 nan 8.360 nan 0.000 0.453 40 A N 1.259 124.077 122.820 -0.003 0.000 1.873 40 A HA -0.054 4.265 4.320 -0.002 0.000 0.215 40 A C 2.429 180.008 177.584 -0.009 0.000 1.186 40 A CA 1.797 53.818 52.037 -0.027 0.000 0.616 40 A CB -0.812 18.172 19.000 -0.026 0.000 0.823 40 A HN 0.427 nan 8.150 nan 0.000 0.442 41 A N -0.167 122.661 122.820 0.013 0.000 1.902 41 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 41 A C 2.254 179.851 177.584 0.022 0.000 1.181 41 A CA 1.626 53.675 52.037 0.020 0.000 0.623 41 A CB -0.471 18.548 19.000 0.031 0.000 0.818 41 A HN 0.555 nan 8.150 nan 0.000 0.443 42 R N -0.607 119.905 120.500 0.021 0.000 2.081 42 R HA -0.063 4.276 4.340 -0.002 0.000 0.235 42 R C 2.528 178.840 176.300 0.021 0.000 1.131 42 R CA 1.222 57.335 56.100 0.022 0.000 0.960 42 R CB -0.475 29.837 30.300 0.020 0.000 0.856 42 R HN 0.515 nan 8.270 nan 0.000 0.436 43 A N 1.284 124.113 122.820 0.015 0.000 1.877 43 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 43 A C 2.193 179.794 177.584 0.028 0.000 1.186 43 A CA 1.181 53.229 52.037 0.018 0.000 0.620 43 A CB -0.607 18.397 19.000 0.007 0.000 0.822 43 A HN 0.175 nan 8.150 nan 0.000 0.443 44 L N -0.714 120.523 121.223 0.023 0.000 2.083 44 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 44 L C 2.776 179.669 176.870 0.039 0.000 1.083 44 L CA 1.757 56.621 54.840 0.040 0.000 0.752 44 L CB -0.871 41.209 42.059 0.035 0.000 0.899 44 L HN 0.364 nan 8.230 nan 0.000 0.433 45 T N -0.756 113.816 114.554 0.030 0.000 2.737 45 T HA -0.143 4.206 4.350 -0.002 0.000 0.265 45 T C 1.619 176.338 174.700 0.032 0.000 1.038 45 T CA 1.604 63.721 62.100 0.029 0.000 1.144 45 T CB -0.374 68.513 68.868 0.031 0.000 0.866 45 T HN 0.417 nan 8.240 nan 0.000 0.434 46 N N 1.295 120.014 118.700 0.031 0.000 2.166 46 N HA -0.055 4.684 4.740 -0.002 0.000 0.186 46 N C 0.993 176.524 175.510 0.034 0.000 1.019 46 N CA 0.757 53.825 53.050 0.030 0.000 0.856 46 N CB -0.006 38.498 38.487 0.027 0.000 0.993 46 N HN 0.288 nan 8.380 nan 0.000 0.426 47 N N 0.239 118.964 118.700 0.041 0.000 2.273 47 N HA 0.179 4.919 4.740 -0.002 0.000 0.231 47 N C 0.679 176.223 175.510 0.057 0.000 1.134 47 N CA -0.054 53.025 53.050 0.049 0.000 0.856 47 N CB 0.660 39.181 38.487 0.057 0.000 1.068 47 N HN 0.171 nan 8.380 nan 0.000 0.510 48 A N 0.957 123.806 122.820 0.049 0.000 1.883 48 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 48 A C 2.267 179.880 177.584 0.048 0.000 1.186 48 A CA 1.498 53.565 52.037 0.050 0.000 0.624 48 A CB -0.359 18.663 19.000 0.038 0.000 0.822 48 A HN 0.196 nan 8.150 nan 0.000 0.444 49 Q N 0.562 120.385 119.800 0.038 0.000 2.050 49 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 49 Q C 2.326 178.346 176.000 0.033 0.000 0.980 49 Q CA 2.581 58.402 55.803 0.030 0.000 0.840 49 Q CB -0.448 28.304 28.738 0.023 0.000 0.898 49 Q HN 0.780 nan 8.270 nan 0.000 0.424 50 S N -0.732 114.995 115.700 0.046 0.000 2.383 50 S HA -0.101 4.368 4.470 -0.002 0.000 0.227 50 S C 1.964 176.619 174.600 0.092 0.000 1.026 50 S CA 1.029 59.264 58.200 0.057 0.000 0.981 50 S CB -0.535 62.702 63.200 0.062 0.000 0.818 50 S HN 0.420 nan 8.310 nan 0.000 0.472 51 L N 0.611 121.902 121.223 0.113 0.000 2.056 51 L HA 0.022 4.362 4.340 -0.002 0.000 0.207 51 L C 2.603 179.543 176.870 0.115 0.000 1.078 51 L CA 1.217 56.165 54.840 0.180 0.000 0.749 51 L CB -0.521 41.633 42.059 0.158 0.000 0.901 51 L HN 0.312 nan 8.230 nan 0.000 0.433 52 I N -0.292 120.310 120.570 0.053 0.000 2.202 52 I HA -0.282 3.887 4.170 -0.002 0.000 0.242 52 I C 2.096 178.171 176.117 -0.070 0.000 1.091 52 I CA 1.196 62.496 61.300 0.001 0.000 1.368 52 I CB -0.366 37.639 38.000 0.009 0.000 1.058 52 I HN 0.247 nan 8.210 nan 0.000 0.410 53 D N 0.957 121.326 120.400 -0.052 0.000 2.117 53 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 53 D C 2.189 178.383 176.300 -0.177 0.000 0.987 53 D CA 1.637 55.588 54.000 -0.082 0.000 0.829 53 D CB -0.636 40.144 40.800 -0.034 0.000 0.961 53 D HN 0.394 nan 8.370 nan 0.000 0.460 54 G N 0.596 109.283 108.800 -0.189 0.000 2.408 54 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.217 54 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.217 54 G C 1.704 175.933 174.900 -1.118 0.000 1.150 54 G CA 1.115 45.938 45.100 -0.462 0.000 0.776 54 G HN 0.396 nan 8.290 nan 0.000 0.542 55 A N 1.223 123.553 122.820 -0.815 0.000 1.902 55 A HA 0.286 4.605 4.320 -0.002 0.000 0.217 55 A C 2.820 180.080 177.584 -0.540 0.000 1.181 55 A CA 2.195 53.833 52.037 -0.665 0.000 0.623 55 A CB -0.813 18.091 19.000 -0.160 0.000 0.818 55 A HN 0.732 nan 8.150 nan 0.000 0.443 56 A N -0.712 121.824 122.820 -0.472 0.000 1.865 56 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 56 A C 2.161 179.215 177.584 -0.884 0.000 1.191 56 A CA 2.171 53.814 52.037 -0.656 0.000 0.623 56 A CB -0.656 18.083 19.000 -0.435 0.000 0.826 56 A HN 0.545 nan 8.150 nan 0.000 0.444 57 Q N -0.271 119.222 119.800 -0.511 0.000 2.291 57 Q HA 0.016 4.355 4.340 -0.002 0.000 0.206 57 Q C 1.837 177.649 176.000 -0.312 0.000 0.976 57 Q CA 1.643 57.264 55.803 -0.305 0.000 0.875 57 Q CB -0.530 28.121 28.738 -0.144 0.000 0.927 57 Q HN 0.589 nan 8.270 nan 0.000 0.450 58 A N -0.795 121.767 122.820 -0.430 0.000 1.930 58 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 58 A C 2.159 179.611 177.584 -0.220 0.000 1.175 58 A CA 1.519 53.392 52.037 -0.274 0.000 0.627 58 A CB -0.634 18.213 19.000 -0.255 0.000 0.815 58 A HN 0.272 nan 8.150 nan 0.000 0.443 59 V N -1.135 118.584 119.914 -0.325 0.000 2.307 59 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 59 V C 2.397 178.414 176.094 -0.127 0.000 1.045 59 V CA 1.788 63.965 62.300 -0.205 0.000 1.024 59 V CB -1.163 30.427 31.823 -0.388 0.000 0.651 59 V HN 0.638 nan 8.190 nan 0.000 0.449 60 Y N 0.854 121.055 120.300 -0.165 0.000 2.274 60 Y HA -0.172 4.377 4.550 -0.002 0.000 0.290 60 Y C 2.608 178.416 175.900 -0.154 0.000 1.145 60 Y CA 0.874 58.861 58.100 -0.188 0.000 1.203 60 Y CB -0.976 37.372 38.460 -0.186 0.000 0.984 60 Y HN 0.364 nan 8.280 nan 0.000 0.533 61 Q N -0.346 119.445 119.800 -0.016 0.000 2.137 61 Q HA -0.154 4.185 4.340 -0.002 0.000 0.198 61 Q C 2.134 178.057 176.000 -0.128 0.000 0.960 61 Q CA 1.285 57.053 55.803 -0.058 0.000 0.847 61 Q CB -0.061 28.639 28.738 -0.064 0.000 0.915 61 Q HN 0.177 nan 8.270 nan 0.000 0.448 62 K N 0.431 120.694 120.400 -0.228 0.000 2.103 62 K HA -0.043 4.277 4.320 -0.002 0.000 0.204 62 K C -0.333 175.858 176.600 -0.682 0.000 1.052 62 K CA 0.896 56.883 56.287 -0.501 0.000 0.945 62 K CB 0.297 32.373 32.500 -0.705 0.000 0.722 62 K HN -0.002 nan 8.250 nan 0.000 0.443 63 F N 0.437 120.353 119.950 -0.056 0.000 2.453 63 F HA 0.358 4.884 4.527 -0.001 0.000 0.358 63 F C -2.031 173.603 175.800 -0.277 0.000 1.129 63 F CA -2.556 55.365 58.000 -0.131 0.000 1.200 63 F CB 1.714 40.542 39.000 -0.288 0.000 1.431 63 F HN -0.065 nan 8.300 nan 0.000 0.503 64 P HA -0.221 nan 4.420 nan 0.000 0.218 64 P C 1.599 178.854 177.300 -0.075 0.000 1.148 64 P CA 1.487 64.571 63.100 -0.026 0.000 0.822 64 P CB -0.195 31.521 31.700 0.027 0.000 0.784 65 Y N -0.583 119.711 120.300 -0.009 0.000 2.403 65 Y HA -0.149 4.400 4.550 -0.002 0.000 0.291 65 Y C 1.903 177.666 175.900 -0.229 0.000 1.143 65 Y CA 1.439 59.475 58.100 -0.105 0.000 1.257 65 Y CB -2.460 35.955 38.460 -0.075 0.000 0.984 65 Y HN -0.039 nan 8.280 nan 0.000 0.550 66 T N -2.654 111.459 114.554 -0.734 0.000 3.051 66 T HA -0.136 4.213 4.350 -0.002 0.000 0.269 66 T C 1.518 175.986 174.700 -0.387 0.000 1.127 66 T CA 1.244 62.986 62.100 -0.596 0.000 1.107 66 T CB -0.916 67.485 68.868 -0.779 0.000 0.898 66 T HN 0.641 nan 8.240 nan 0.000 0.517 67 T N -1.075 113.268 114.554 -0.351 0.000 3.060 67 T HA 0.132 4.481 4.350 -0.002 0.000 0.249 67 T C 1.786 176.352 174.700 -0.223 0.000 1.079 67 T CA 0.718 62.606 62.100 -0.353 0.000 1.013 67 T CB -0.098 68.551 68.868 -0.364 0.000 0.975 67 T HN 0.572 nan 8.240 nan 0.000 0.518 68 T N -1.560 112.886 114.554 -0.181 0.000 2.989 68 T HA 0.440 4.789 4.350 -0.002 0.000 0.250 68 T C 0.751 175.382 174.700 -0.116 0.000 0.981 68 T CA -0.480 61.548 62.100 -0.121 0.000 0.980 68 T CB -0.298 68.520 68.868 -0.083 0.000 1.133 68 T HN 0.207 nan 8.240 nan 0.000 0.489 69 M N 2.693 122.170 119.600 -0.205 0.000 2.249 69 M HA 0.138 4.617 4.480 -0.002 0.000 0.340 69 M C 0.284 176.544 176.300 -0.066 0.000 1.166 69 M CA 0.162 55.307 55.300 -0.258 0.000 1.115 69 M CB 0.672 32.828 32.600 -0.741 0.000 1.606 69 M HN 0.369 nan 8.290 nan 0.000 0.448 70 Q N 2.382 122.209 119.800 0.045 0.000 2.295 70 Q HA 0.502 4.841 4.340 -0.002 0.000 0.259 70 Q C -0.566 175.605 176.000 0.284 0.000 0.976 70 Q CA -0.180 55.703 55.803 0.134 0.000 0.923 70 Q CB 0.846 29.632 28.738 0.081 0.000 1.185 70 Q HN 0.890 nan 8.270 nan 0.000 0.410 71 G N 1.496 110.472 108.800 0.293 0.000 2.322 71 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.289 71 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.289 71 G C 0.062 175.047 174.900 0.141 0.000 1.687 71 G CA -0.118 45.127 45.100 0.240 0.000 0.944 71 G HN 0.633 nan 8.290 nan 0.000 0.718 72 S N 0.314 116.050 115.700 0.059 0.000 2.474 72 S HA -0.149 4.320 4.470 -0.002 0.000 0.235 72 S C 1.925 176.525 174.600 0.002 0.000 0.997 72 S CA 1.646 59.871 58.200 0.042 0.000 0.949 72 S CB -0.033 63.200 63.200 0.055 0.000 0.766 72 S HN 0.973 nan 8.310 nan 0.000 0.517 73 Q N -0.029 119.705 119.800 -0.110 0.000 2.472 73 Q HA 0.037 4.376 4.340 -0.002 0.000 0.208 73 Q C -0.382 175.504 176.000 -0.190 0.000 0.958 73 Q CA 0.441 56.159 55.803 -0.141 0.000 0.932 73 Q CB -0.512 28.102 28.738 -0.207 0.000 1.007 73 Q HN 0.659 nan 8.270 nan 0.000 0.508 74 Y N -0.070 120.280 120.300 0.083 0.000 2.568 74 Y HA 0.574 5.123 4.550 -0.001 0.000 0.327 74 Y C 0.766 176.591 175.900 -0.125 0.000 1.163 74 Y CA -1.039 57.013 58.100 -0.079 0.000 1.219 74 Y CB 1.080 39.510 38.460 -0.049 0.000 1.308 74 Y HN -0.012 nan 8.280 nan 0.000 0.503 75 A N -0.248 122.542 122.820 -0.050 0.000 2.833 75 A HA 0.233 4.552 4.320 -0.002 0.000 0.293 75 A C 0.910 178.372 177.584 -0.204 0.000 1.338 75 A CA 0.182 52.136 52.037 -0.139 0.000 0.959 75 A CB -1.150 17.737 19.000 -0.188 0.000 1.094 75 A HN 0.668 nan 8.150 nan 0.000 0.569 76 S N -0.564 115.076 115.700 -0.101 0.000 2.562 76 S HA 0.047 4.516 4.470 -0.002 0.000 0.221 76 S C 0.973 175.523 174.600 -0.083 0.000 0.975 76 S CA 0.614 58.745 58.200 -0.115 0.000 0.918 76 S CB -0.602 62.560 63.200 -0.063 0.000 0.772 76 S HN 0.730 nan 8.310 nan 0.000 0.531 77 T N -2.233 112.285 114.554 -0.060 0.000 2.940 77 T HA 0.571 4.920 4.350 -0.002 0.000 0.288 77 T C -2.578 172.088 174.700 -0.057 0.000 1.045 77 T CA -2.037 60.037 62.100 -0.045 0.000 1.018 77 T CB 1.454 70.313 68.868 -0.014 0.000 1.151 77 T HN -0.241 nan 8.240 nan 0.000 0.529 78 P HA -0.013 nan 4.420 nan 0.000 0.217 78 P C 1.127 178.408 177.300 -0.032 0.000 1.150 78 P CA 1.022 64.097 63.100 -0.042 0.000 0.832 78 P CB 0.082 31.763 31.700 -0.031 0.000 0.787 79 E N -0.548 119.639 120.200 -0.022 0.000 2.077 79 E HA -0.101 4.249 4.350 -0.002 0.000 0.193 79 E C 2.301 178.891 176.600 -0.018 0.000 0.989 79 E CA 1.621 58.012 56.400 -0.016 0.000 0.800 79 E CB -1.441 28.256 29.700 -0.006 0.000 0.746 79 E HN 0.211 nan 8.360 nan 0.000 0.452 80 G N 0.896 109.685 108.800 -0.019 0.000 2.422 80 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.218 80 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.218 80 G C 1.369 176.253 174.900 -0.026 0.000 1.146 80 G CA 0.791 45.880 45.100 -0.018 0.000 0.769 80 G HN 0.164 nan 8.290 nan 0.000 0.547 81 K N 0.505 120.877 120.400 -0.047 0.000 2.097 81 K HA 0.063 4.382 4.320 -0.002 0.000 0.206 81 K C 2.907 179.510 176.600 0.004 0.000 1.049 81 K CA 0.970 57.242 56.287 -0.026 0.000 0.933 81 K CB -0.169 32.288 32.500 -0.072 0.000 0.717 81 K HN 0.273 nan 8.250 nan 0.000 0.442 82 A N 1.684 124.493 122.820 -0.018 0.000 1.930 82 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 82 A C 1.867 179.427 177.584 -0.040 0.000 1.175 82 A CA 1.250 53.272 52.037 -0.025 0.000 0.627 82 A CB -0.139 18.846 19.000 -0.026 0.000 0.815 82 A HN 0.050 nan 8.150 nan 0.000 0.443 83 K N -0.461 119.920 120.400 -0.032 0.000 2.057 83 K HA -0.150 4.169 4.320 -0.002 0.000 0.207 83 K C 2.155 178.738 176.600 -0.028 0.000 1.049 83 K CA 1.331 57.593 56.287 -0.042 0.000 0.931 83 K CB -1.163 31.326 32.500 -0.019 0.000 0.714 83 K HN 0.570 nan 8.250 nan 0.000 0.440 84 C N 1.024 120.326 119.300 0.003 0.000 2.432 84 C HA -0.038 4.421 4.460 -0.002 0.000 0.277 84 C C 2.845 177.823 174.990 -0.020 0.000 1.249 84 C CA 1.185 60.210 59.018 0.012 0.000 1.725 84 C CB -0.943 26.811 27.740 0.023 0.000 2.028 84 C HN 0.533 nan 8.230 nan 0.000 0.477 85 A N 0.416 123.219 122.820 -0.028 0.000 1.933 85 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 85 A C 2.392 179.924 177.584 -0.088 0.000 1.175 85 A CA 1.823 53.830 52.037 -0.050 0.000 0.628 85 A CB -0.810 18.170 19.000 -0.033 0.000 0.814 85 A HN 0.751 nan 8.150 nan 0.000 0.444 86 R N -0.282 120.129 120.500 -0.148 0.000 2.073 86 R HA -0.189 4.150 4.340 -0.002 0.000 0.234 86 R C 1.453 177.444 176.300 -0.515 0.000 1.134 86 R CA 2.043 57.941 56.100 -0.337 0.000 0.952 86 R CB -0.472 29.604 30.300 -0.372 0.000 0.850 86 R HN 0.433 nan 8.270 nan 0.000 0.433 87 D N 0.562 120.800 120.400 -0.272 0.000 2.104 87 D HA -0.158 4.481 4.640 -0.002 0.000 0.194 87 D C 1.956 178.407 176.300 0.252 0.000 0.994 87 D CA 1.397 55.392 54.000 -0.008 0.000 0.830 87 D CB -0.223 40.779 40.800 0.335 0.000 0.959 87 D HN 0.338 nan 8.370 nan 0.000 0.452 88 I N 0.715 121.392 120.570 0.180 0.000 2.286 88 I HA -0.163 4.006 4.170 -0.002 0.000 0.248 88 I C 2.478 178.706 176.117 0.186 0.000 1.115 88 I CA 1.262 62.677 61.300 0.192 0.000 1.392 88 I CB -0.444 37.576 38.000 0.034 0.000 1.065 88 I HN 0.029 nan 8.210 nan 0.000 0.418 89 G N 0.090 108.938 108.800 0.080 0.000 2.422 89 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.218 89 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.218 89 G C 1.472 176.491 174.900 0.199 0.000 1.146 89 G CA 0.488 45.641 45.100 0.089 0.000 0.769 89 G HN 0.214 nan 8.290 nan 0.000 0.547 90 Y N 0.010 120.356 120.300 0.076 0.000 2.145 90 Y HA -0.068 4.481 4.550 -0.001 0.000 0.286 90 Y C 2.618 178.506 175.900 -0.020 0.000 1.145 90 Y CA 0.251 58.350 58.100 -0.002 0.000 1.148 90 Y CB -1.217 37.228 38.460 -0.025 0.000 0.981 90 Y HN 0.270 nan 8.280 nan 0.000 0.507 91 Y N -0.864 119.549 120.300 0.188 0.000 2.128 91 Y HA -0.246 4.304 4.550 -0.001 0.000 0.284 91 Y C 2.510 178.453 175.900 0.072 0.000 1.154 91 Y CA 1.473 59.647 58.100 0.123 0.000 1.149 91 Y CB -0.875 37.672 38.460 0.146 0.000 0.976 91 Y HN 0.071 nan 8.280 nan 0.000 0.505 92 L N 0.337 121.695 121.223 0.226 0.000 2.046 92 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 92 L C 2.486 179.347 176.870 -0.016 0.000 1.077 92 L CA 1.700 56.609 54.840 0.115 0.000 0.747 92 L CB -0.632 41.489 42.059 0.104 0.000 0.896 92 L HN 0.082 nan 8.230 nan 0.000 0.432 93 R N -1.400 119.048 120.500 -0.087 0.000 2.091 93 R HA -0.175 4.164 4.340 -0.002 0.000 0.238 93 R C 2.156 178.076 176.300 -0.632 0.000 1.136 93 R CA 1.788 57.668 56.100 -0.366 0.000 0.959 93 R CB -0.139 29.961 30.300 -0.334 0.000 0.856 93 R HN 0.279 nan 8.270 nan 0.000 0.437 94 M N 0.225 119.627 119.600 -0.330 0.000 2.159 94 M HA -0.152 4.327 4.480 -0.002 0.000 0.263 94 M C 2.260 178.508 176.300 -0.088 0.000 1.063 94 M CA 1.502 56.701 55.300 -0.167 0.000 1.110 94 M CB -0.686 31.892 32.600 -0.038 0.000 1.374 94 M HN 0.235 nan 8.290 nan 0.000 0.411 95 I N 0.214 120.761 120.570 -0.038 0.000 2.226 95 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 95 I C 2.521 178.598 176.117 -0.068 0.000 1.100 95 I CA 1.901 63.203 61.300 0.003 0.000 1.374 95 I CB -0.694 37.369 38.000 0.104 0.000 1.057 95 I HN 0.407 nan 8.210 nan 0.000 0.413 96 T N -1.478 113.027 114.554 -0.082 0.000 2.867 96 T HA -0.201 4.148 4.350 -0.002 0.000 0.268 96 T C 1.888 176.614 174.700 0.044 0.000 1.057 96 T CA 1.089 63.166 62.100 -0.039 0.000 1.136 96 T CB -0.566 68.277 68.868 -0.042 0.000 0.874 96 T HN 0.180 nan 8.240 nan 0.000 0.466 97 Y N 1.149 121.416 120.300 -0.055 0.000 2.181 97 Y HA 0.047 4.596 4.550 -0.001 0.000 0.288 97 Y C 3.203 179.004 175.900 -0.163 0.000 1.146 97 Y CA -0.757 57.305 58.100 -0.063 0.000 1.164 97 Y CB -1.423 37.036 38.460 -0.001 0.000 0.982 97 Y HN 0.351 nan 8.280 nan 0.000 0.515 98 C N -0.275 118.944 119.300 -0.135 0.000 2.429 98 C HA -0.156 4.303 4.460 -0.002 0.000 0.277 98 C C 2.900 177.544 174.990 -0.576 0.000 1.262 98 C CA 0.636 59.345 59.018 -0.514 0.000 1.733 98 C CB -1.463 25.661 27.740 -1.026 0.000 2.010 98 C HN 0.473 nan 8.230 nan 0.000 0.483 99 L N 0.181 121.164 121.223 -0.399 0.000 2.046 99 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 99 L C 2.595 179.439 176.870 -0.042 0.000 1.077 99 L CA 1.233 55.990 54.840 -0.139 0.000 0.747 99 L CB -0.668 41.380 42.059 -0.018 0.000 0.896 99 L HN 0.192 nan 8.230 nan 0.000 0.432 100 V N -0.105 119.797 119.914 -0.020 0.000 2.358 100 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 100 V C 2.552 178.646 176.094 0.001 0.000 1.047 100 V CA 1.831 64.141 62.300 0.016 0.000 1.035 100 V CB -0.698 31.155 31.823 0.050 0.000 0.658 100 V HN 0.481 nan 8.190 nan 0.000 0.452 101 A N -0.795 122.004 122.820 -0.036 0.000 2.167 101 A HA 0.335 4.654 4.320 -0.002 0.000 0.214 101 A C 2.012 179.575 177.584 -0.036 0.000 1.151 101 A CA 1.119 53.130 52.037 -0.043 0.000 0.735 101 A CB -0.486 18.470 19.000 -0.073 0.000 0.802 101 A HN 1.245 nan 8.150 nan 0.000 0.467 102 G N -2.526 106.254 108.800 -0.033 0.000 2.143 102 G HA2 0.165 4.124 3.960 -0.002 0.000 0.248 102 G HA3 0.165 4.124 3.960 -0.002 0.000 0.248 102 G C 0.633 175.561 174.900 0.047 0.000 0.991 102 G CA 0.498 45.613 45.100 0.025 0.000 0.689 102 G HN 1.822 nan 8.290 nan 0.000 0.522 103 G N -2.504 106.280 108.800 -0.026 0.000 2.600 103 G HA2 0.697 4.656 3.960 -0.002 0.000 0.293 103 G HA3 0.697 4.656 3.960 -0.002 0.000 0.293 103 G C 0.636 175.478 174.900 -0.098 0.000 1.408 103 G CA 0.838 45.945 45.100 0.012 0.000 0.782 103 G HN 1.177 nan 8.290 nan 0.000 0.482 104 T N -2.018 112.491 114.554 -0.074 0.000 3.113 104 T HA 0.188 4.537 4.350 -0.002 0.000 0.256 104 T C 2.335 176.968 174.700 -0.112 0.000 1.131 104 T CA 1.580 63.575 62.100 -0.175 0.000 1.074 104 T CB -0.136 68.446 68.868 -0.477 0.000 0.944 104 T HN 1.174 nan 8.240 nan 0.000 0.516 105 G N 3.208 111.939 108.800 -0.114 0.000 2.802 105 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.222 105 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.222 105 G C -0.518 174.258 174.900 -0.206 0.000 1.248 105 G CA 1.276 46.294 45.100 -0.137 0.000 0.787 105 G HN 0.440 nan 8.290 nan 0.000 0.643 106 P HA -0.254 nan 4.420 nan 0.000 0.216 106 P C 2.126 179.304 177.300 -0.203 0.000 1.167 106 P CA 2.033 64.969 63.100 -0.274 0.000 0.933 106 P CB -0.241 31.467 31.700 0.013 0.000 0.793 107 M N -1.076 118.502 119.600 -0.038 0.000 2.159 107 M HA -0.185 4.294 4.480 -0.002 0.000 0.263 107 M C 1.311 177.625 176.300 0.024 0.000 1.063 107 M CA 1.936 57.259 55.300 0.038 0.000 1.110 107 M CB -0.512 32.168 32.600 0.133 0.000 1.374 107 M HN -0.164 nan 8.290 nan 0.000 0.411 108 D N 0.121 120.536 120.400 0.024 0.000 2.123 108 D HA -0.223 4.416 4.640 -0.002 0.000 0.196 108 D C 1.771 178.036 176.300 -0.057 0.000 0.992 108 D CA 1.695 55.713 54.000 0.029 0.000 0.833 108 D CB -0.287 40.534 40.800 0.034 0.000 0.954 108 D HN 0.615 nan 8.370 nan 0.000 0.455 109 E N -0.777 119.311 120.200 -0.187 0.000 2.060 109 E HA -0.126 4.223 4.350 -0.002 0.000 0.189 109 E C 1.608 178.150 176.600 -0.097 0.000 0.974 109 E CA 0.489 56.754 56.400 -0.225 0.000 0.808 109 E CB 0.031 29.461 29.700 -0.450 0.000 0.768 109 E HN 0.208 nan 8.360 nan 0.000 0.453 110 Y N -0.184 120.096 120.300 -0.034 0.000 2.475 110 Y HA 0.150 4.699 4.550 -0.002 0.000 0.289 110 Y C 1.834 177.671 175.900 -0.104 0.000 1.121 110 Y CA 0.370 58.430 58.100 -0.067 0.000 1.257 110 Y CB 0.050 38.474 38.460 -0.059 0.000 1.026 110 Y HN 0.147 nan 8.280 nan 0.000 0.555 111 L N -2.044 119.197 121.223 0.030 0.000 2.678 111 L HA 0.221 4.560 4.340 -0.002 0.000 0.211 111 L C 1.669 178.497 176.870 -0.070 0.000 1.043 111 L CA 0.426 55.220 54.840 -0.077 0.000 0.881 111 L CB -0.074 41.864 42.059 -0.201 0.000 1.361 111 L HN -0.094 nan 8.230 nan 0.000 0.484 112 I N 1.402 121.951 120.570 -0.034 0.000 2.286 112 I HA -0.055 4.114 4.170 -0.002 0.000 0.245 112 I C 1.295 177.403 176.117 -0.014 0.000 1.104 112 I CA 0.560 61.847 61.300 -0.021 0.000 1.397 112 I CB -0.311 37.690 38.000 0.002 0.000 1.072 112 I HN 0.237 nan 8.210 nan 0.000 0.417 113 A N 1.162 123.977 122.820 -0.007 0.000 2.522 113 A HA 0.379 4.698 4.320 -0.002 0.000 0.256 113 A C 1.326 178.911 177.584 0.002 0.000 1.086 113 A CA 0.695 52.730 52.037 -0.002 0.000 0.763 113 A CB -0.601 18.398 19.000 -0.002 0.000 1.024 113 A HN 0.737 nan 8.150 nan 0.000 0.502 114 G N 1.450 110.253 108.800 0.004 0.000 2.176 114 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.253 114 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.253 114 G C 0.820 175.729 174.900 0.016 0.000 0.979 114 G CA 0.640 45.748 45.100 0.014 0.000 0.641 114 G HN 1.399 nan 8.290 nan 0.000 0.530 115 L N 1.684 122.908 121.223 0.001 0.000 2.012 115 L HA 0.049 4.388 4.340 -0.002 0.000 0.210 115 L C 2.723 179.597 176.870 0.008 0.000 1.073 115 L CA 3.348 58.186 54.840 -0.004 0.000 0.748 115 L CB -0.823 41.226 42.059 -0.017 0.000 0.891 115 L HN 0.269 nan 8.230 nan 0.000 0.431 116 S N -0.507 115.194 115.700 0.002 0.000 2.368 116 S HA -0.172 4.297 4.470 -0.002 0.000 0.225 116 S C 1.693 176.298 174.600 0.008 0.000 1.030 116 S CA 1.301 59.501 58.200 0.000 0.000 0.999 116 S CB -0.392 62.804 63.200 -0.007 0.000 0.844 116 S HN 0.521 nan 8.310 nan 0.000 0.459 117 E N 1.472 121.681 120.200 0.014 0.000 2.031 117 E HA -0.078 4.271 4.350 -0.002 0.000 0.193 117 E C 1.960 178.587 176.600 0.045 0.000 0.994 117 E CA 0.728 57.138 56.400 0.016 0.000 0.800 117 E CB -0.736 28.975 29.700 0.018 0.000 0.752 117 E HN 0.316 nan 8.360 nan 0.000 0.447 118 I N 1.852 122.479 120.570 0.094 0.000 2.127 118 I HA -0.259 3.910 4.170 -0.002 0.000 0.241 118 I C 1.701 177.958 176.117 0.233 0.000 1.075 118 I CA 1.285 62.715 61.300 0.216 0.000 1.334 118 I CB -1.059 37.057 38.000 0.192 0.000 1.040 118 I HN 0.080 nan 8.210 nan 0.000 0.405 119 N N -0.284 118.486 118.700 0.116 0.000 2.149 119 N HA -0.163 4.576 4.740 -0.002 0.000 0.188 119 N C 2.112 177.649 175.510 0.046 0.000 1.019 119 N CA 1.535 54.636 53.050 0.084 0.000 0.857 119 N CB -0.439 38.061 38.487 0.022 0.000 0.997 119 N HN 0.354 nan 8.380 nan 0.000 0.426 120 S N -0.264 115.446 115.700 0.017 0.000 2.357 120 S HA -0.052 4.417 4.470 -0.002 0.000 0.221 120 S C 1.878 176.446 174.600 -0.052 0.000 1.031 120 S CA 1.470 59.656 58.200 -0.024 0.000 0.982 120 S CB -0.462 62.719 63.200 -0.031 0.000 0.853 120 S HN 0.305 nan 8.310 nan 0.000 0.458 121 T N 1.107 115.607 114.554 -0.089 0.000 2.746 121 T HA 0.002 4.351 4.350 -0.002 0.000 0.267 121 T C 0.949 175.424 174.700 -0.374 0.000 1.039 121 T CA 1.387 63.323 62.100 -0.273 0.000 1.142 121 T CB -0.406 68.204 68.868 -0.430 0.000 0.866 121 T HN 0.464 nan 8.240 nan 0.000 0.444 122 F N 0.923 120.874 119.950 0.001 0.000 2.732 122 F HA 0.270 4.796 4.527 -0.002 0.000 0.303 122 F C 0.835 176.630 175.800 -0.007 0.000 1.110 122 F CA -0.538 57.467 58.000 0.008 0.000 1.355 122 F CB -0.365 38.657 39.000 0.036 0.000 1.081 122 F HN 0.045 nan 8.300 nan 0.000 0.565 123 D N 1.369 121.813 120.400 0.073 0.000 2.699 123 D HA -0.211 4.428 4.640 -0.002 0.000 0.239 123 D C -0.706 175.573 176.300 -0.035 0.000 1.136 123 D CA 0.414 54.414 54.000 -0.001 0.000 0.668 123 D CB -1.045 39.746 40.800 -0.015 0.000 1.060 123 D HN 0.209 nan 8.370 nan 0.000 0.429 124 L N 0.306 121.516 121.223 -0.023 0.000 2.295 124 L HA 0.403 4.742 4.340 -0.002 0.000 0.285 124 L C 0.804 177.382 176.870 -0.485 0.000 1.035 124 L CA -0.827 53.939 54.840 -0.123 0.000 0.806 124 L CB 1.813 44.032 42.059 0.266 0.000 1.214 124 L HN 0.039 nan 8.230 nan 0.000 0.426 125 S N 3.510 118.358 115.700 -1.420 0.000 2.474 125 S HA 0.277 4.747 4.470 -0.002 0.000 0.276 125 S C -1.565 172.656 174.600 -0.631 0.000 1.227 125 S CA -1.366 56.121 58.200 -1.188 0.000 1.050 125 S CB 1.092 63.192 63.200 -1.832 0.000 0.939 125 S HN 0.368 nan 8.310 nan 0.000 0.490 126 P HA -0.135 nan 4.420 nan 0.000 0.218 126 P C 1.645 178.947 177.300 0.004 0.000 1.148 126 P CA 1.267 64.372 63.100 0.009 0.000 0.822 126 P CB -0.086 31.603 31.700 -0.019 0.000 0.784 127 S N -2.215 113.399 115.700 -0.143 0.000 2.419 127 S HA -0.193 4.276 4.470 -0.002 0.000 0.235 127 S C 1.734 176.347 174.600 0.021 0.000 1.019 127 S CA 0.793 58.970 58.200 -0.039 0.000 0.982 127 S CB -1.510 61.660 63.200 -0.050 0.000 0.789 127 S HN 0.120 nan 8.310 nan 0.000 0.490 128 W N 1.214 122.316 121.300 -0.330 0.000 2.355 128 W HA 0.079 4.738 4.660 -0.002 0.000 0.309 128 W C 2.168 178.474 176.519 -0.355 0.000 1.206 128 W CA 0.158 57.240 57.345 -0.438 0.000 1.284 128 W CB -1.653 27.427 29.460 -0.634 0.000 1.145 128 W HN 0.387 nan 8.180 nan 0.000 0.502 129 Y N -0.116 120.237 120.300 0.088 0.000 2.293 129 Y HA -0.107 4.443 4.550 -0.001 0.000 0.291 129 Y C 2.481 178.309 175.900 -0.120 0.000 1.137 129 Y CA 1.066 59.087 58.100 -0.133 0.000 1.202 129 Y CB -1.161 37.128 38.460 -0.285 0.000 0.990 129 Y HN -0.160 nan 8.280 nan 0.000 0.537 130 I N -0.215 120.424 120.570 0.114 0.000 2.226 130 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 130 I C 2.425 178.606 176.117 0.107 0.000 1.100 130 I CA 1.561 62.920 61.300 0.098 0.000 1.374 130 I CB -0.189 37.878 38.000 0.111 0.000 1.057 130 I HN 0.156 nan 8.210 nan 0.000 0.413 131 E N 1.477 121.770 120.200 0.154 0.000 2.077 131 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 131 E C 2.107 178.759 176.600 0.086 0.000 0.989 131 E CA 1.688 58.178 56.400 0.150 0.000 0.800 131 E CB -0.164 29.693 29.700 0.263 0.000 0.746 131 E HN 0.408 nan 8.360 nan 0.000 0.452 132 A N 0.386 123.221 122.820 0.024 0.000 1.902 132 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 132 A C 2.324 179.952 177.584 0.072 0.000 1.181 132 A CA 1.509 53.540 52.037 -0.011 0.000 0.623 132 A CB -0.778 18.165 19.000 -0.096 0.000 0.818 132 A HN 0.340 nan 8.150 nan 0.000 0.443 133 L N -0.744 120.509 121.223 0.050 0.000 2.083 133 L HA -0.192 4.148 4.340 -0.002 0.000 0.209 133 L C 2.545 179.477 176.870 0.104 0.000 1.083 133 L CA 1.633 56.525 54.840 0.087 0.000 0.752 133 L CB -0.383 41.722 42.059 0.076 0.000 0.899 133 L HN 0.338 nan 8.230 nan 0.000 0.433 134 K N -0.938 119.518 120.400 0.093 0.000 2.097 134 K HA -0.226 4.093 4.320 -0.002 0.000 0.206 134 K C 2.114 178.748 176.600 0.056 0.000 1.049 134 K CA 1.532 57.861 56.287 0.069 0.000 0.933 134 K CB -0.279 32.260 32.500 0.065 0.000 0.717 134 K HN 0.206 nan 8.250 nan 0.000 0.442 135 Y N 1.659 121.947 120.300 -0.019 0.000 2.200 135 Y HA -0.170 4.379 4.550 -0.002 0.000 0.290 135 Y C 1.842 177.720 175.900 -0.036 0.000 1.137 135 Y CA 1.286 59.364 58.100 -0.037 0.000 1.163 135 Y CB -0.103 38.329 38.460 -0.047 0.000 0.988 135 Y HN -0.082 nan 8.280 nan 0.000 0.518 136 I N 0.452 121.115 120.570 0.155 0.000 2.226 136 I HA -0.325 3.844 4.170 -0.002 0.000 0.245 136 I C 2.534 178.633 176.117 -0.031 0.000 1.100 136 I CA 1.870 63.230 61.300 0.101 0.000 1.374 136 I CB -0.445 37.665 38.000 0.183 0.000 1.057 136 I HN 0.169 nan 8.210 nan 0.000 0.413 137 K N 1.402 121.790 120.400 -0.021 0.000 2.057 137 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 137 K C 2.094 178.439 176.600 -0.425 0.000 1.049 137 K CA 1.553 57.780 56.287 -0.100 0.000 0.931 137 K CB -0.097 32.410 32.500 0.012 0.000 0.714 137 K HN 0.301 nan 8.250 nan 0.000 0.440 138 A N 0.660 123.282 122.820 -0.330 0.000 2.067 138 A HA -0.014 4.305 4.320 -0.002 0.000 0.217 138 A C 1.094 178.415 177.584 -0.438 0.000 1.156 138 A CA 0.989 52.816 52.037 -0.349 0.000 0.683 138 A CB -0.035 18.808 19.000 -0.262 0.000 0.808 138 A HN 0.387 nan 8.150 nan 0.000 0.455 139 N N -0.250 118.140 118.700 -0.516 0.000 2.197 139 N HA 0.091 4.830 4.740 -0.002 0.000 0.228 139 N C -0.299 175.084 175.510 -0.212 0.000 1.212 139 N CA -0.029 52.774 53.050 -0.411 0.000 0.883 139 N CB 0.238 38.357 38.487 -0.613 0.000 1.107 139 N HN 0.776 nan 8.380 nan 0.000 0.519 144 L N 2.101 123.540 121.223 0.360 0.000 2.418 144 L HA 0.709 5.048 4.340 -0.002 0.000 0.265 144 L C 1.003 177.951 176.870 0.130 0.000 1.143 144 L CA -0.108 54.798 54.840 0.111 0.000 0.809 144 L CB 1.537 43.489 42.059 -0.178 0.000 1.124 144 L HN 0.284 nan 8.230 nan 0.000 0.456 145 T N -1.589 113.000 114.554 0.058 0.000 2.804 145 T HA 0.760 5.109 4.350 -0.002 0.000 0.290 145 T C 0.261 174.978 174.700 0.029 0.000 1.099 145 T CA -0.166 61.965 62.100 0.051 0.000 1.011 145 T CB 1.499 70.390 68.868 0.038 0.000 1.291 145 T HN 1.031 nan 8.240 nan 0.000 0.523 146 G N 0.802 109.618 108.800 0.026 0.000 2.578 146 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.275 146 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.275 146 G C 0.687 175.595 174.900 0.014 0.000 1.271 146 G CA 0.670 45.780 45.100 0.017 0.000 0.941 146 G HN 0.834 nan 8.290 nan 0.000 0.564 147 Q N -0.295 119.511 119.800 0.009 0.000 2.291 147 Q HA 0.065 4.404 4.340 -0.002 0.000 0.205 147 Q C 3.038 179.039 176.000 0.002 0.000 0.970 147 Q CA 2.117 57.924 55.803 0.007 0.000 0.876 147 Q CB -0.721 28.023 28.738 0.009 0.000 0.935 147 Q HN 0.960 nan 8.270 nan 0.000 0.455 148 A N 0.962 123.780 122.820 -0.004 0.000 1.930 148 A HA -0.046 4.274 4.320 -0.002 0.000 0.217 148 A C 2.301 179.851 177.584 -0.057 0.000 1.175 148 A CA 1.677 53.701 52.037 -0.021 0.000 0.627 148 A CB -0.495 18.490 19.000 -0.025 0.000 0.815 148 A HN 0.349 nan 8.150 nan 0.000 0.443 149 A N -0.439 122.355 122.820 -0.043 0.000 1.930 149 A HA 0.256 4.575 4.320 -0.002 0.000 0.217 149 A C 1.411 178.996 177.584 0.001 0.000 1.175 149 A CA 1.058 53.071 52.037 -0.041 0.000 0.627 149 A CB -0.840 18.209 19.000 0.082 0.000 0.815 149 A HN 0.304 nan 8.150 nan 0.000 0.443 162 A N 1.940 124.780 122.820 0.032 0.000 1.877 162 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 162 A C 1.762 179.409 177.584 0.106 0.000 1.186 162 A CA 1.895 53.962 52.037 0.050 0.000 0.620 162 A CB -0.561 18.327 19.000 -0.186 0.000 0.822 162 A HN 0.141 nan 8.150 nan 0.000 0.443 163 N N 0.535 119.285 118.700 0.084 0.000 2.244 163 N HA -0.066 4.673 4.740 -0.002 0.000 0.183 163 N C 1.786 177.324 175.510 0.045 0.000 1.016 163 N CA 1.385 54.501 53.050 0.111 0.000 0.866 163 N CB -0.583 37.973 38.487 0.114 0.000 0.980 163 N HN 0.485 nan 8.380 nan 0.000 0.430 164 A N 0.323 123.104 122.820 -0.064 0.000 1.902 164 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 164 A C 1.752 179.221 177.584 -0.193 0.000 1.181 164 A CA 1.154 53.071 52.037 -0.199 0.000 0.623 164 A CB -0.818 17.930 19.000 -0.420 0.000 0.818 164 A HN 0.276 nan 8.150 nan 0.000 0.443 165 Y N -0.377 119.971 120.300 0.081 0.000 2.337 165 Y HA 0.037 4.586 4.550 -0.001 0.000 0.293 165 Y C 2.152 178.166 175.900 0.191 0.000 1.123 165 Y CA 0.650 58.819 58.100 0.115 0.000 1.201 165 Y CB -0.422 38.075 38.460 0.060 0.000 1.011 165 Y HN 0.205 nan 8.280 nan 0.000 0.545 166 I N -0.156 120.581 120.570 0.279 0.000 2.252 166 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 166 I C 1.723 177.965 176.117 0.208 0.000 1.102 166 I CA 1.472 62.916 61.300 0.242 0.000 1.385 166 I CB -0.270 37.852 38.000 0.204 0.000 1.064 166 I HN 0.147 nan 8.210 nan 0.000 0.414 167 D N -0.106 120.394 120.400 0.167 0.000 2.178 167 D HA -0.210 4.429 4.640 -0.002 0.000 0.202 167 D C 1.891 178.290 176.300 0.165 0.000 0.974 167 D CA 1.137 55.217 54.000 0.133 0.000 0.841 167 D CB -0.223 40.631 40.800 0.090 0.000 0.953 167 D HN 0.352 nan 8.370 nan 0.000 0.478 168 Y N 1.752 122.098 120.300 0.077 0.000 2.181 168 Y HA -0.181 4.368 4.550 -0.002 0.000 0.288 168 Y C 2.279 178.250 175.900 0.118 0.000 1.146 168 Y CA 1.653 59.805 58.100 0.087 0.000 1.164 168 Y CB -0.299 38.231 38.460 0.117 0.000 0.982 168 Y HN -0.053 nan 8.280 nan 0.000 0.515 169 A N 0.299 123.267 122.820 0.247 0.000 1.902 169 A HA -0.158 4.162 4.320 -0.002 0.000 0.217 169 A C 2.307 179.963 177.584 0.120 0.000 1.181 169 A CA 1.881 54.037 52.037 0.198 0.000 0.623 169 A CB -1.120 18.090 19.000 0.350 0.000 0.818 169 A HN 0.556 nan 8.150 nan 0.000 0.443 170 I N 0.148 120.787 120.570 0.115 0.000 2.208 170 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 170 I C 2.171 178.307 176.117 0.032 0.000 1.097 170 I CA 1.262 62.609 61.300 0.079 0.000 1.363 170 I CB -0.461 37.587 38.000 0.080 0.000 1.051 170 I HN 0.355 nan 8.210 nan 0.000 0.413 171 N N 1.013 119.710 118.700 -0.005 0.000 2.166 171 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 171 N C 1.881 177.339 175.510 -0.087 0.000 1.019 171 N CA 1.543 54.566 53.050 -0.046 0.000 0.856 171 N CB -0.193 38.255 38.487 -0.066 0.000 0.993 171 N HN 0.352 nan 8.380 nan 0.000 0.426 172 A N 0.725 123.459 122.820 -0.142 0.000 2.015 172 A HA -0.014 4.305 4.320 -0.002 0.000 0.219 172 A C 2.169 179.729 177.584 -0.040 0.000 1.163 172 A CA 0.800 52.756 52.037 -0.135 0.000 0.646 172 A CB -0.395 18.499 19.000 -0.177 0.000 0.806 172 A HN 0.210 nan 8.150 nan 0.000 0.448 173 L N -0.463 120.763 121.223 0.005 0.000 2.558 173 L HA 0.092 4.431 4.340 -0.002 0.000 0.225 173 L C 0.779 177.657 176.870 0.014 0.000 1.128 173 L CA -0.153 54.705 54.840 0.030 0.000 0.868 173 L CB 0.104 42.207 42.059 0.074 0.000 1.006 173 L HN 0.180 nan 8.230 nan 0.000 0.454 174 S N 0.000 115.701 115.700 0.002 0.000 2.498 174 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 174 S CA 0.000 58.202 58.200 0.002 0.000 1.107 174 S CB 0.000 63.205 63.200 0.008 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517