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 3l0w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVESS DTIDNVKSKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGXXXET IKFVADGDIG SGSVIIKPFV DATA SEQUENCE DMEHPETSIK LEMDQPVDLT FGAKYLLDII KGSSLSDRVG IRLSSEAPAL DATA SEQUENCE FQFDLKSGFL QFFLAPKFN 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 0.000 176.247 176.300 -0.089 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 Q N 2.655 122.392 119.800 -0.106 0.000 2.456 2 Q HA 0.638 4.975 4.340 -0.006 0.000 0.234 2 Q C -1.336 174.505 176.000 -0.266 0.000 1.061 2 Q CA -0.642 55.033 55.803 -0.215 0.000 0.896 2 Q CB 0.245 28.859 28.738 -0.206 0.000 1.233 2 Q HN 0.663 nan 8.270 nan 0.000 0.506 3 I N -0.460 119.943 120.570 -0.279 0.000 2.676 3 I HA 0.604 4.771 4.170 -0.006 0.000 0.309 3 I C -1.202 174.681 176.117 -0.390 0.000 0.990 3 I CA -1.092 60.083 61.300 -0.208 0.000 1.168 3 I CB 1.128 39.070 38.000 -0.096 0.000 1.343 3 I HN 0.267 nan 8.210 nan 0.000 0.482 4 F N 3.702 123.621 119.950 -0.053 0.000 2.426 4 F HA 0.540 5.066 4.527 -0.002 0.000 0.348 4 F C -0.247 175.516 175.800 -0.061 0.000 1.124 4 F CA -0.897 57.074 58.000 -0.048 0.000 1.008 4 F CB 1.854 40.827 39.000 -0.044 0.000 1.139 4 F HN 0.133 nan 8.300 nan 0.000 0.452 5 V N 3.795 123.754 119.914 0.074 0.000 2.311 5 V HA 0.296 4.412 4.120 -0.006 0.000 0.275 5 V C 0.115 176.226 176.094 0.028 0.000 1.022 5 V CA -1.159 61.162 62.300 0.035 0.000 0.830 5 V CB 0.652 32.484 31.823 0.014 0.000 1.012 5 V HN 0.626 nan 8.190 nan 0.000 0.452 6 K N 2.301 122.689 120.400 -0.020 0.000 2.237 6 K HA 0.458 4.775 4.320 -0.006 0.000 0.270 6 K C 0.253 176.848 176.600 -0.009 0.000 1.015 6 K CA -0.047 56.217 56.287 -0.037 0.000 0.949 6 K CB 0.966 33.379 32.500 -0.146 0.000 0.976 6 K HN 0.663 nan 8.250 nan 0.000 0.472 7 T N 2.277 116.836 114.554 0.009 0.000 2.925 7 T HA 0.245 4.592 4.350 -0.006 0.000 0.285 7 T C 0.887 175.599 174.700 0.020 0.000 1.021 7 T CA -0.641 61.469 62.100 0.017 0.000 1.042 7 T CB 0.674 69.553 68.868 0.018 0.000 1.037 7 T HN 0.417 nan 8.240 nan 0.000 0.481 8 L N 2.672 123.906 121.223 0.018 0.000 2.693 8 L HA 0.084 4.421 4.340 -0.006 0.000 0.242 8 L C 1.974 178.847 176.870 0.005 0.000 1.157 8 L CA 0.692 55.541 54.840 0.014 0.000 0.929 8 L CB -0.370 41.689 42.059 -0.001 0.000 1.103 8 L HN 0.802 nan 8.230 nan 0.000 0.430 9 T N -5.187 109.373 114.554 0.010 0.000 3.085 9 T HA 0.294 4.640 4.350 -0.006 0.000 0.264 9 T C 1.274 175.994 174.700 0.033 0.000 1.019 9 T CA 0.460 62.565 62.100 0.007 0.000 0.910 9 T CB 0.901 69.768 68.868 -0.003 0.000 1.059 9 T HN 0.406 nan 8.240 nan 0.000 0.542 10 G N 1.731 110.557 108.800 0.043 0.000 2.279 10 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.223 10 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.223 10 G C 0.048 174.979 174.900 0.052 0.000 1.015 10 G CA -0.025 45.111 45.100 0.059 0.000 0.621 10 G HN 0.739 nan 8.290 nan 0.000 0.506 11 K N 2.483 122.910 120.400 0.046 0.000 2.294 11 K HA 0.424 4.741 4.320 -0.006 0.000 0.288 11 K C 0.362 176.986 176.600 0.040 0.000 1.072 11 K CA 0.646 56.960 56.287 0.046 0.000 0.960 11 K CB -0.054 32.472 32.500 0.042 0.000 1.043 11 K HN 0.364 nan 8.250 nan 0.000 0.455 12 T N 3.366 117.949 114.554 0.049 0.000 2.743 12 T HA 0.251 4.597 4.350 -0.006 0.000 0.292 12 T C 0.203 174.956 174.700 0.089 0.000 0.972 12 T CA -0.944 61.191 62.100 0.058 0.000 0.967 12 T CB 0.453 69.355 68.868 0.055 0.000 0.926 12 T HN 0.590 nan 8.240 nan 0.000 0.459 13 I N 5.417 126.024 120.570 0.062 0.000 2.416 13 I HA 0.303 4.470 4.170 -0.006 0.000 0.288 13 I C 0.596 176.724 176.117 0.020 0.000 1.051 13 I CA -0.452 60.871 61.300 0.039 0.000 1.375 13 I CB 0.974 38.980 38.000 0.009 0.000 1.407 13 I HN 0.912 nan 8.210 nan 0.000 0.516 14 T N 6.170 120.704 114.554 -0.033 0.000 2.987 14 T HA 0.309 4.655 4.350 -0.006 0.000 0.288 14 T C -0.300 174.266 174.700 -0.223 0.000 0.981 14 T CA -0.668 61.265 62.100 -0.278 0.000 1.031 14 T CB 0.173 68.818 68.868 -0.371 0.000 0.976 14 T HN 0.479 nan 8.240 nan 0.000 0.612 15 L N 2.693 123.800 121.223 -0.193 0.000 2.439 15 L HA 0.424 4.761 4.340 -0.006 0.000 0.261 15 L C 0.385 177.152 176.870 -0.171 0.000 1.153 15 L CA 0.002 54.761 54.840 -0.135 0.000 0.808 15 L CB 0.940 42.948 42.059 -0.085 0.000 1.126 15 L HN 0.616 nan 8.230 nan 0.000 0.460 16 E N 2.576 122.704 120.200 -0.120 0.000 2.092 16 E HA 0.428 4.775 4.350 -0.006 0.000 0.271 16 E C -1.274 175.278 176.600 -0.080 0.000 0.919 16 E CA -0.502 55.831 56.400 -0.113 0.000 0.760 16 E CB 1.443 31.087 29.700 -0.093 0.000 1.106 16 E HN 0.419 nan 8.360 nan 0.000 0.408 17 V N 0.216 120.081 119.914 -0.082 0.000 2.815 17 V HA 0.538 4.655 4.120 -0.006 0.000 0.314 17 V C -0.121 175.946 176.094 -0.046 0.000 1.064 17 V CA -1.007 61.258 62.300 -0.058 0.000 0.952 17 V CB 2.342 34.130 31.823 -0.059 0.000 1.020 17 V HN 0.443 nan 8.190 nan 0.000 0.439 18 E N 1.412 121.591 120.200 -0.035 0.000 2.212 18 E HA 0.337 4.683 4.350 -0.006 0.000 0.268 18 E C 0.874 177.459 176.600 -0.025 0.000 0.902 18 E CA 0.107 56.490 56.400 -0.028 0.000 0.779 18 E CB 2.206 31.892 29.700 -0.024 0.000 1.172 18 E HN 0.954 nan 8.360 nan 0.000 0.409 19 S N 0.688 116.374 115.700 -0.024 0.000 2.469 19 S HA -0.155 4.311 4.470 -0.006 0.000 0.238 19 S C 1.443 176.027 174.600 -0.027 0.000 0.998 19 S CA 1.351 59.537 58.200 -0.023 0.000 0.957 19 S CB -0.129 63.059 63.200 -0.020 0.000 0.764 19 S HN 0.379 nan 8.310 nan 0.000 0.514 20 S N 0.365 116.050 115.700 -0.024 0.000 2.577 20 S HA 0.202 4.668 4.470 -0.006 0.000 0.219 20 S C -0.355 174.231 174.600 -0.023 0.000 0.962 20 S CA -0.661 57.524 58.200 -0.025 0.000 0.921 20 S CB -0.275 62.912 63.200 -0.021 0.000 0.789 20 S HN 0.304 nan 8.310 nan 0.000 0.497 21 D N 3.844 124.231 120.400 -0.021 0.000 2.348 21 D HA 0.183 4.819 4.640 -0.006 0.000 0.253 21 D C 0.679 176.970 176.300 -0.014 0.000 1.161 21 D CA 0.412 54.402 54.000 -0.016 0.000 0.876 21 D CB 1.450 42.241 40.800 -0.015 0.000 1.160 21 D HN 0.458 nan 8.370 nan 0.000 0.459 22 T N 0.184 114.731 114.554 -0.011 0.000 2.856 22 T HA 0.037 4.383 4.350 -0.006 0.000 0.306 22 T C 1.771 176.479 174.700 0.012 0.000 1.062 22 T CA -0.748 61.348 62.100 -0.007 0.000 1.083 22 T CB 0.616 69.482 68.868 -0.005 0.000 0.984 22 T HN 0.134 nan 8.240 nan 0.000 0.542 23 I N 1.473 122.060 120.570 0.030 0.000 2.163 23 I HA -0.117 4.049 4.170 -0.006 0.000 0.243 23 I C 2.467 178.609 176.117 0.042 0.000 1.085 23 I CA 1.591 62.928 61.300 0.062 0.000 1.347 23 I CB -1.437 36.629 38.000 0.111 0.000 1.044 23 I HN 0.864 nan 8.210 nan 0.000 0.408 24 D N 1.198 121.616 120.400 0.030 0.000 2.157 24 D HA -0.280 4.357 4.640 -0.006 0.000 0.191 24 D C 1.896 178.206 176.300 0.016 0.000 1.004 24 D CA 1.798 55.811 54.000 0.022 0.000 0.854 24 D CB -0.285 40.524 40.800 0.015 0.000 0.936 24 D HN 0.211 nan 8.370 nan 0.000 0.446 25 N N -0.539 118.168 118.700 0.011 0.000 2.120 25 N HA -0.118 4.618 4.740 -0.006 0.000 0.188 25 N C 1.945 177.458 175.510 0.005 0.000 1.024 25 N CA 1.115 54.168 53.050 0.005 0.000 0.852 25 N CB -0.320 38.167 38.487 -0.000 0.000 1.003 25 N HN 0.069 nan 8.380 nan 0.000 0.424 26 V N 1.343 121.262 119.914 0.010 0.000 2.231 26 V HA -0.281 3.836 4.120 -0.006 0.000 0.250 26 V C 2.193 178.294 176.094 0.010 0.000 1.058 26 V CA 1.712 64.017 62.300 0.009 0.000 1.022 26 V CB -0.449 31.388 31.823 0.024 0.000 0.640 26 V HN 0.407 nan 8.190 nan 0.000 0.445 27 K N -0.295 120.116 120.400 0.018 0.000 2.362 27 K HA -0.150 4.166 4.320 -0.006 0.000 0.202 27 K C 2.225 178.831 176.600 0.010 0.000 1.045 27 K CA 1.582 57.879 56.287 0.017 0.000 0.936 27 K CB -0.173 32.340 32.500 0.021 0.000 0.747 27 K HN 0.481 nan 8.250 nan 0.000 0.467 28 S N 0.522 116.226 115.700 0.007 0.000 2.412 28 S HA 0.025 4.491 4.470 -0.006 0.000 0.223 28 S C 1.546 176.145 174.600 -0.001 0.000 1.048 28 S CA 0.459 58.660 58.200 0.003 0.000 0.954 28 S CB 0.154 63.356 63.200 0.002 0.000 0.840 28 S HN 0.212 nan 8.310 nan 0.000 0.503 29 K N 1.161 121.558 120.400 -0.004 0.000 2.281 29 K HA 0.022 4.339 4.320 -0.006 0.000 0.203 29 K C 1.624 178.218 176.600 -0.009 0.000 1.046 29 K CA 0.879 57.160 56.287 -0.009 0.000 0.938 29 K CB -0.266 32.224 32.500 -0.016 0.000 0.737 29 K HN 0.346 nan 8.250 nan 0.000 0.458 30 I N 1.388 121.956 120.570 -0.004 0.000 2.141 30 I HA -0.333 3.833 4.170 -0.006 0.000 0.236 30 I C 2.698 178.816 176.117 0.000 0.000 1.071 30 I CA 1.292 62.591 61.300 -0.001 0.000 1.345 30 I CB -0.521 37.482 38.000 0.005 0.000 1.066 30 I HN 0.216 nan 8.210 nan 0.000 0.406 31 Q N 0.802 120.603 119.800 0.002 0.000 2.197 31 Q HA -0.307 4.029 4.340 -0.006 0.000 0.207 31 Q C 1.539 177.540 176.000 0.000 0.000 0.984 31 Q CA 2.279 58.084 55.803 0.002 0.000 0.869 31 Q CB -0.626 28.113 28.738 0.003 0.000 0.906 31 Q HN 0.441 nan 8.270 nan 0.000 0.426 32 D N 2.175 122.575 120.400 -0.001 0.000 2.108 32 D HA -0.204 4.433 4.640 -0.006 0.000 0.190 32 D C 1.614 177.913 176.300 -0.002 0.000 0.995 32 D CA 2.260 56.259 54.000 -0.002 0.000 0.834 32 D CB -0.001 40.796 40.800 -0.005 0.000 0.967 32 D HN 0.516 nan 8.370 nan 0.000 0.446 33 K N -0.978 119.421 120.400 -0.003 0.000 2.374 33 K HA 0.194 4.510 4.320 -0.006 0.000 0.196 33 K C 0.795 177.396 176.600 0.001 0.000 1.023 33 K CA 0.477 56.763 56.287 -0.003 0.000 1.103 33 K CB 0.680 33.176 32.500 -0.007 0.000 0.848 33 K HN -0.033 nan 8.250 nan 0.000 0.528 34 E N -0.625 119.576 120.200 0.002 0.000 2.703 34 E HA 0.109 4.455 4.350 -0.006 0.000 0.214 34 E C 0.537 177.140 176.600 0.004 0.000 0.944 34 E CA 0.459 56.862 56.400 0.005 0.000 1.299 34 E CB 1.359 31.063 29.700 0.006 0.000 1.189 34 E HN 0.377 nan 8.360 nan 0.000 0.597 35 G N 1.975 110.776 108.800 0.003 0.000 2.268 35 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.240 35 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.240 35 G C 0.605 175.506 174.900 0.002 0.000 1.010 35 G CA 0.185 45.287 45.100 0.002 0.000 0.618 35 G HN 0.232 nan 8.290 nan 0.000 0.516 36 I N 3.263 123.835 120.570 0.002 0.000 2.948 36 I HA 0.094 4.261 4.170 -0.006 0.000 0.303 36 I C -1.709 174.410 176.117 0.003 0.000 1.224 36 I CA -0.439 60.862 61.300 0.002 0.000 1.442 36 I CB 0.313 38.315 38.000 0.004 0.000 1.328 36 I HN 0.079 nan 8.210 nan 0.000 0.578 37 P HA 0.302 nan 4.420 nan 0.000 0.300 37 P C -2.273 175.030 177.300 0.006 0.000 1.326 37 P CA -2.100 61.002 63.100 0.003 0.000 0.844 37 P CB 0.981 32.682 31.700 0.002 0.000 0.992 38 P HA -0.248 nan 4.420 nan 0.000 0.218 38 P C 0.973 178.280 177.300 0.011 0.000 1.152 38 P CA 1.782 64.887 63.100 0.010 0.000 0.857 38 P CB -0.115 31.590 31.700 0.009 0.000 0.787 39 D N -1.521 118.885 120.400 0.009 0.000 2.347 39 D HA -0.118 4.519 4.640 -0.006 0.000 0.213 39 D C 1.719 178.024 176.300 0.008 0.000 0.985 39 D CA 0.657 54.662 54.000 0.009 0.000 0.879 39 D CB -0.252 40.553 40.800 0.007 0.000 0.919 39 D HN 0.194 nan 8.370 nan 0.000 0.526 40 Q N -0.285 119.520 119.800 0.007 0.000 2.250 40 Q HA 0.044 4.380 4.340 -0.006 0.000 0.200 40 Q C 0.439 176.444 176.000 0.008 0.000 0.941 40 Q CA 0.285 56.092 55.803 0.006 0.000 0.872 40 Q CB 0.096 28.835 28.738 0.002 0.000 0.965 40 Q HN 0.418 nan 8.270 nan 0.000 0.480 41 Q N 1.702 121.509 119.800 0.011 0.000 2.263 41 Q HA 0.032 4.368 4.340 -0.006 0.000 0.289 41 Q C -0.342 175.668 176.000 0.018 0.000 1.061 41 Q CA 0.536 56.347 55.803 0.015 0.000 0.927 41 Q CB 0.393 29.142 28.738 0.017 0.000 1.154 41 Q HN 0.044 nan 8.270 nan 0.000 0.378 42 R N 3.865 124.376 120.500 0.018 0.000 2.412 42 R HA 0.352 4.689 4.340 -0.006 0.000 0.304 42 R C -1.572 174.743 176.300 0.026 0.000 1.066 42 R CA -0.317 55.794 56.100 0.018 0.000 0.923 42 R CB 0.437 30.745 30.300 0.013 0.000 1.156 42 R HN 0.507 nan 8.270 nan 0.000 0.513 43 L N 5.324 126.563 121.223 0.028 0.000 2.295 43 L HA 0.563 4.899 4.340 -0.006 0.000 0.285 43 L C -0.225 176.663 176.870 0.029 0.000 1.035 43 L CA -0.919 53.947 54.840 0.043 0.000 0.806 43 L CB 1.723 43.811 42.059 0.048 0.000 1.214 43 L HN 0.521 nan 8.230 nan 0.000 0.426 44 I N 3.850 124.454 120.570 0.058 0.000 2.583 44 I HA 0.240 4.407 4.170 -0.006 0.000 0.276 44 I C -0.852 175.295 176.117 0.050 0.000 1.089 44 I CA -0.114 61.189 61.300 0.005 0.000 1.103 44 I CB 1.269 39.236 38.000 -0.054 0.000 1.209 44 I HN 0.398 nan 8.210 nan 0.000 0.484 45 F N 5.099 125.006 119.950 -0.072 0.000 2.450 45 F HA 0.734 5.256 4.527 -0.007 0.000 0.332 45 F C 1.063 176.827 175.800 -0.060 0.000 1.093 45 F CA 0.149 58.134 58.000 -0.024 0.000 1.003 45 F CB 1.824 40.831 39.000 0.012 0.000 1.151 45 F HN 0.626 nan 8.300 nan 0.000 0.474 46 A N 3.235 125.415 122.820 -1.066 0.000 2.887 46 A HA 0.060 4.376 4.320 -0.006 0.000 0.257 46 A C 1.589 178.928 177.584 -0.408 0.000 1.372 46 A CA 1.335 52.781 52.037 -0.984 0.000 0.879 46 A CB -2.391 16.004 19.000 -1.008 0.000 1.082 46 A HN 2.691 nan 8.150 nan 0.000 0.703 47 G N -2.266 106.353 108.800 -0.302 0.000 2.179 47 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.260 47 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.260 47 G C 0.026 174.842 174.900 -0.139 0.000 0.977 47 G CA 1.176 46.167 45.100 -0.182 0.000 0.641 47 G HN 1.165 nan 8.290 nan 0.000 0.533 48 K N 0.115 120.424 120.400 -0.151 0.000 2.259 48 K HA 0.486 4.803 4.320 -0.006 0.000 0.249 48 K C 0.023 176.534 176.600 -0.149 0.000 0.942 48 K CA -0.693 55.512 56.287 -0.136 0.000 0.816 48 K CB 1.843 34.253 32.500 -0.151 0.000 1.155 48 K HN 0.249 nan 8.250 nan 0.000 0.428 49 Q N 2.564 122.293 119.800 -0.119 0.000 2.288 49 Q HA 0.185 4.522 4.340 -0.006 0.000 0.254 49 Q C -1.082 174.828 176.000 -0.150 0.000 0.932 49 Q CA -0.691 55.053 55.803 -0.098 0.000 0.902 49 Q CB 0.707 29.419 28.738 -0.044 0.000 1.203 49 Q HN 0.304 nan 8.270 nan 0.000 0.415 50 L N 3.853 125.000 121.223 -0.127 0.000 2.278 50 L HA 0.243 4.580 4.340 -0.006 0.000 0.287 50 L C -0.041 176.884 176.870 0.092 0.000 1.072 50 L CA 0.424 55.203 54.840 -0.102 0.000 0.819 50 L CB 1.158 43.190 42.059 -0.045 0.000 1.176 50 L HN 0.666 nan 8.230 nan 0.000 0.435 51 E N 1.714 122.050 120.200 0.226 0.000 2.290 51 E HA 0.019 4.365 4.350 -0.006 0.000 0.277 51 E C 0.274 176.967 176.600 0.155 0.000 1.035 51 E CA -0.344 56.161 56.400 0.176 0.000 0.873 51 E CB 0.805 30.613 29.700 0.181 0.000 1.029 51 E HN 0.579 nan 8.360 nan 0.000 0.419 52 D N 3.358 123.814 120.400 0.093 0.000 2.269 52 D HA -0.236 4.401 4.640 -0.006 0.000 0.191 52 D C 1.730 178.066 176.300 0.058 0.000 1.007 52 D CA 1.964 56.005 54.000 0.069 0.000 0.855 52 D CB -0.444 40.382 40.800 0.044 0.000 0.979 52 D HN 0.726 nan 8.370 nan 0.000 0.452 53 G N 0.718 109.543 108.800 0.041 0.000 2.475 53 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.220 53 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.220 53 G C 0.639 175.534 174.900 -0.008 0.000 1.125 53 G CA 0.425 45.535 45.100 0.016 0.000 0.755 53 G HN 0.118 nan 8.290 nan 0.000 0.565 54 R N 1.354 121.848 120.500 -0.010 0.000 2.489 54 R HA 0.159 4.495 4.340 -0.006 0.000 0.287 54 R C 0.661 176.878 176.300 -0.137 0.000 1.053 54 R CA 0.151 56.170 56.100 -0.135 0.000 1.036 54 R CB -0.300 29.805 30.300 -0.326 0.000 0.966 54 R HN 0.303 nan 8.270 nan 0.000 0.432 55 T N -0.664 113.790 114.554 -0.167 0.000 2.918 55 T HA 0.140 4.487 4.350 -0.006 0.000 0.302 55 T C 1.899 176.501 174.700 -0.164 0.000 1.045 55 T CA -0.691 61.337 62.100 -0.119 0.000 1.114 55 T CB 0.699 69.510 68.868 -0.094 0.000 0.965 55 T HN 0.512 nan 8.240 nan 0.000 0.540 56 L N 2.309 123.501 121.223 -0.052 0.000 2.129 56 L HA -0.175 4.161 4.340 -0.006 0.000 0.212 56 L C 3.156 180.008 176.870 -0.030 0.000 1.087 56 L CA 1.831 56.678 54.840 0.010 0.000 0.757 56 L CB -0.813 41.261 42.059 0.025 0.000 0.896 56 L HN 1.020 nan 8.230 nan 0.000 0.434 57 S N -0.714 114.950 115.700 -0.059 0.000 2.402 57 S HA -0.243 4.223 4.470 -0.006 0.000 0.233 57 S C 1.459 176.003 174.600 -0.094 0.000 1.030 57 S CA 1.626 59.794 58.200 -0.053 0.000 1.003 57 S CB -0.478 62.693 63.200 -0.047 0.000 0.813 57 S HN 0.397 nan 8.310 nan 0.000 0.477 58 D N 0.417 120.683 120.400 -0.223 0.000 2.354 58 D HA -0.032 4.604 4.640 -0.006 0.000 0.216 58 D C 0.526 176.598 176.300 -0.380 0.000 0.970 58 D CA 1.000 54.782 54.000 -0.364 0.000 0.905 58 D CB -0.273 40.183 40.800 -0.574 0.000 0.903 58 D HN 0.771 nan 8.370 nan 0.000 0.508 59 Y N -1.185 119.143 120.300 0.046 0.000 2.626 59 Y HA 0.216 4.763 4.550 -0.006 0.000 0.248 59 Y C 0.845 176.803 175.900 0.097 0.000 1.147 59 Y CA -0.584 57.566 58.100 0.083 0.000 1.219 59 Y CB 0.228 38.753 38.460 0.108 0.000 1.279 59 Y HN -0.182 nan 8.280 nan 0.000 0.541 60 N N 1.301 120.091 118.700 0.150 0.000 2.753 60 N HA -0.217 4.520 4.740 -0.006 0.000 0.251 60 N C -0.555 175.010 175.510 0.091 0.000 1.097 60 N CA 0.181 53.298 53.050 0.113 0.000 0.786 60 N CB -0.806 37.760 38.487 0.132 0.000 1.137 60 N HN 0.334 nan 8.380 nan 0.000 0.566 61 I N 2.302 122.901 120.570 0.049 0.000 2.389 61 I HA -0.006 4.160 4.170 -0.006 0.000 0.295 61 I C 1.096 177.169 176.117 -0.073 0.000 1.117 61 I CA 0.426 61.666 61.300 -0.100 0.000 1.317 61 I CB 0.284 38.172 38.000 -0.187 0.000 1.431 61 I HN 0.080 nan 8.210 nan 0.000 0.521 62 Q N 5.791 125.561 119.800 -0.050 0.000 2.222 62 Q HA 0.255 4.591 4.340 -0.006 0.000 0.211 62 Q C 0.094 176.083 176.000 -0.018 0.000 1.013 62 Q CA -1.014 54.779 55.803 -0.016 0.000 0.993 62 Q CB 0.923 29.670 28.738 0.016 0.000 1.151 62 Q HN 0.510 nan 8.270 nan 0.000 0.544 63 K N 0.377 120.782 120.400 0.008 0.000 2.511 63 K HA -0.101 4.216 4.320 -0.006 0.000 0.280 63 K C -0.571 176.082 176.600 0.088 0.000 1.008 63 K CA 0.371 56.679 56.287 0.036 0.000 1.050 63 K CB 0.288 32.809 32.500 0.034 0.000 0.889 63 K HN 0.607 nan 8.250 nan 0.000 0.484 64 E N -0.146 120.166 120.200 0.187 0.000 3.628 64 E HA -0.199 4.147 4.350 -0.006 0.000 0.309 64 E C -0.842 175.836 176.600 0.131 0.000 0.839 64 E CA 1.409 57.975 56.400 0.277 0.000 1.123 64 E CB -1.480 28.331 29.700 0.184 0.000 1.568 64 E HN 0.764 nan 8.360 nan 0.000 0.440 65 S N -0.490 115.255 115.700 0.076 0.000 2.661 65 S HA 0.668 5.135 4.470 -0.006 0.000 0.265 65 S C 0.298 174.908 174.600 0.018 0.000 1.225 65 S CA -0.339 57.866 58.200 0.008 0.000 0.986 65 S CB 1.466 64.549 63.200 -0.195 0.000 1.008 65 S HN 0.133 nan 8.310 nan 0.000 0.565 66 T N 1.384 115.942 114.554 0.006 0.000 2.991 66 T HA 0.437 4.783 4.350 -0.006 0.000 0.303 66 T C -0.190 174.606 174.700 0.159 0.000 1.015 66 T CA -0.665 61.458 62.100 0.038 0.000 1.007 66 T CB 0.532 69.396 68.868 -0.007 0.000 1.034 66 T HN 0.408 nan 8.240 nan 0.000 0.446 67 L N 2.179 123.452 121.223 0.085 0.000 2.482 67 L HA 0.517 4.853 4.340 -0.006 0.000 0.242 67 L C 0.515 177.520 176.870 0.225 0.000 1.210 67 L CA -0.925 54.082 54.840 0.279 0.000 0.819 67 L CB 0.189 42.331 42.059 0.139 0.000 1.203 67 L HN 0.611 nan 8.230 nan 0.000 0.495 68 H N 0.689 119.776 119.070 0.029 0.000 2.658 68 H HA 0.345 4.897 4.556 -0.007 0.000 0.337 68 H C -1.092 174.234 175.328 -0.002 0.000 1.009 68 H CA -1.024 55.013 56.048 -0.017 0.000 1.231 68 H CB 2.383 32.098 29.762 -0.079 0.000 1.508 68 H HN 0.255 nan 8.280 nan 0.000 0.517 69 L N 4.307 125.585 121.223 0.093 0.000 2.319 69 L HA 0.294 4.631 4.340 -0.006 0.000 0.280 69 L C -0.828 176.072 176.870 0.049 0.000 1.099 69 L CA -0.142 54.733 54.840 0.058 0.000 0.828 69 L CB 0.772 42.851 42.059 0.034 0.000 1.150 69 L HN 0.407 nan 8.230 nan 0.000 0.442 70 V N 6.205 126.140 119.914 0.036 0.000 2.733 70 V HA 0.404 4.520 4.120 -0.006 0.000 0.306 70 V C -0.950 175.150 176.094 0.009 0.000 1.084 70 V CA -0.648 61.664 62.300 0.020 0.000 0.905 70 V CB 2.038 33.872 31.823 0.019 0.000 1.010 70 V HN 0.496 nan 8.190 nan 0.000 0.424 71 L N 5.833 127.055 121.223 -0.002 0.000 2.287 71 L HA 0.622 4.959 4.340 -0.006 0.000 0.287 71 L C 0.442 177.306 176.870 -0.010 0.000 1.022 71 L CA -0.091 54.746 54.840 -0.004 0.000 0.814 71 L CB 1.451 43.506 42.059 -0.007 0.000 1.217 71 L HN 0.738 nan 8.230 nan 0.000 0.420 72 R N 2.937 123.434 120.500 -0.005 0.000 2.596 72 R HA 0.765 5.101 4.340 -0.006 0.000 0.267 72 R C -1.412 174.884 176.300 -0.007 0.000 1.026 72 R CA -0.756 55.341 56.100 -0.006 0.000 1.087 72 R CB 1.059 31.359 30.300 0.001 0.000 1.132 72 R HN 0.362 nan 8.270 nan 0.000 0.531 73 L N 1.976 123.195 121.223 -0.008 0.000 2.415 73 L HA 0.396 4.733 4.340 -0.006 0.000 0.268 73 L C -0.043 176.822 176.870 -0.007 0.000 0.984 73 L CA -0.385 54.450 54.840 -0.009 0.000 0.853 73 L CB 1.631 43.681 42.059 -0.015 0.000 1.215 73 L HN 0.658 nan 8.230 nan 0.000 0.419 74 R N 2.586 123.083 120.500 -0.005 0.000 2.446 74 R HA 0.476 4.812 4.340 -0.006 0.000 0.314 74 R C 0.462 176.758 176.300 -0.006 0.000 1.003 74 R CA 1.225 57.323 56.100 -0.004 0.000 1.018 74 R CB -0.002 30.297 30.300 -0.002 0.000 0.945 74 R HN 0.855 nan 8.270 nan 0.000 0.419 80 T N 2.016 116.567 114.554 -0.005 0.000 2.892 80 T HA 0.628 4.974 4.350 -0.006 0.000 0.311 80 T C 0.251 174.929 174.700 -0.036 0.000 1.033 80 T CA -0.364 61.733 62.100 -0.004 0.000 0.991 80 T CB 0.890 69.756 68.868 -0.003 0.000 0.981 80 T HN -0.036 nan 8.240 nan 0.000 0.457 81 I N 2.995 123.543 120.570 -0.037 0.000 2.371 81 I HA 0.400 4.567 4.170 -0.006 0.000 0.290 81 I C 0.441 176.472 176.117 -0.144 0.000 1.028 81 I CA -0.356 60.870 61.300 -0.125 0.000 1.345 81 I CB 0.760 38.705 38.000 -0.092 0.000 1.407 81 I HN 0.286 nan 8.210 nan 0.000 0.501 82 K N 6.405 126.635 120.400 -0.284 0.000 2.378 82 K HA 0.601 4.918 4.320 -0.006 0.000 0.252 82 K C -1.688 174.681 176.600 -0.384 0.000 0.931 82 K CA -0.600 55.578 56.287 -0.182 0.000 0.794 82 K CB 1.420 33.876 32.500 -0.073 0.000 1.181 82 K HN 0.319 nan 8.250 nan 0.000 0.425 83 F N 2.652 122.628 119.950 0.043 0.000 2.507 83 F HA 0.477 5.002 4.527 -0.004 0.000 0.325 83 F C -0.419 175.408 175.800 0.046 0.000 1.116 83 F CA -0.878 57.154 58.000 0.053 0.000 0.930 83 F CB 2.010 41.041 39.000 0.052 0.000 1.146 83 F HN 0.008 nan 8.300 nan 0.000 0.447 84 V N 2.417 122.452 119.914 0.203 0.000 2.760 84 V HA 0.890 5.006 4.120 -0.006 0.000 0.309 84 V C -0.728 175.437 176.094 0.118 0.000 1.077 84 V CA -0.815 61.563 62.300 0.130 0.000 0.910 84 V CB 1.865 33.735 31.823 0.079 0.000 1.008 84 V HN 0.932 nan 8.190 nan 0.000 0.424 85 A N 3.021 125.896 122.820 0.092 0.000 2.435 85 A HA 0.928 5.245 4.320 -0.006 0.000 0.304 85 A C -1.372 176.244 177.584 0.052 0.000 1.064 85 A CA -0.430 51.651 52.037 0.073 0.000 0.727 85 A CB 1.876 20.916 19.000 0.066 0.000 1.284 85 A HN 0.806 nan 8.150 nan 0.000 0.415 86 D N 0.279 120.705 120.400 0.044 0.000 2.795 86 D HA 0.523 5.159 4.640 -0.006 0.000 0.206 86 D C -0.036 176.282 176.300 0.029 0.000 1.278 86 D CA 0.654 54.674 54.000 0.034 0.000 0.839 86 D CB 1.550 42.370 40.800 0.033 0.000 1.700 86 D HN 0.921 nan 8.370 nan 0.000 0.549 87 G N 2.857 111.671 108.800 0.024 0.000 3.508 87 G HA2 0.258 4.214 3.960 -0.006 0.000 0.172 87 G HA3 0.258 4.214 3.960 -0.006 0.000 0.172 87 G C -0.268 174.642 174.900 0.017 0.000 1.231 87 G CA 0.151 45.264 45.100 0.022 0.000 1.218 87 G HN 0.441 nan 8.290 nan 0.000 0.709 88 D N -0.047 120.362 120.400 0.015 0.000 2.856 88 D HA 0.103 4.740 4.640 -0.006 0.000 0.283 88 D C 2.397 178.703 176.300 0.011 0.000 1.051 88 D CA 0.634 54.641 54.000 0.012 0.000 0.965 88 D CB 0.067 40.873 40.800 0.011 0.000 1.201 88 D HN 0.387 nan 8.370 nan 0.000 0.474 89 I N -1.611 118.965 120.570 0.010 0.000 2.493 89 I HA 0.275 4.441 4.170 -0.006 0.000 0.254 89 I C 1.165 177.288 176.117 0.010 0.000 1.160 89 I CA 1.050 62.355 61.300 0.008 0.000 1.445 89 I CB -0.123 37.881 38.000 0.007 0.000 1.086 89 I HN 0.117 nan 8.210 nan 0.000 0.433 90 G N 0.353 109.161 108.800 0.012 0.000 2.452 90 G HA2 0.427 4.383 3.960 -0.006 0.000 0.224 90 G HA3 0.427 4.383 3.960 -0.006 0.000 0.224 90 G C -1.276 173.634 174.900 0.018 0.000 1.208 90 G CA 0.026 45.135 45.100 0.014 0.000 0.946 90 G HN 0.696 nan 8.290 nan 0.000 0.481 91 S N -1.324 114.388 115.700 0.020 0.000 2.537 91 S HA 0.801 5.268 4.470 -0.006 0.000 0.271 91 S C -0.371 174.247 174.600 0.029 0.000 1.148 91 S CA 0.446 58.662 58.200 0.026 0.000 0.868 91 S CB 1.498 64.713 63.200 0.025 0.000 1.115 91 S HN 2.212 nan 8.310 nan 0.000 0.461 92 G N 0.095 108.918 108.800 0.038 0.000 2.498 92 G HA2 0.740 4.696 3.960 -0.006 0.000 0.312 92 G HA3 0.740 4.696 3.960 -0.006 0.000 0.312 92 G C -1.017 173.919 174.900 0.060 0.000 1.230 92 G CA -0.618 44.508 45.100 0.043 0.000 0.968 92 G HN 1.540 nan 8.290 nan 0.000 0.481 93 S N -0.131 115.607 115.700 0.064 0.000 2.652 93 S HA 0.523 4.989 4.470 -0.006 0.000 0.273 93 S C -1.244 173.414 174.600 0.097 0.000 1.172 93 S CA -0.564 57.688 58.200 0.087 0.000 1.009 93 S CB 1.251 64.491 63.200 0.067 0.000 1.094 93 S HN 0.824 nan 8.310 nan 0.000 0.471 94 V N 5.878 125.884 119.914 0.153 0.000 2.495 94 V HA 0.626 4.743 4.120 -0.006 0.000 0.298 94 V C -0.364 175.874 176.094 0.240 0.000 1.031 94 V CA -0.605 61.790 62.300 0.158 0.000 0.871 94 V CB 1.515 33.401 31.823 0.105 0.000 0.988 94 V HN 0.898 nan 8.190 nan 0.000 0.432 95 I N 6.026 126.698 120.570 0.170 0.000 2.418 95 I HA 0.579 4.745 4.170 -0.006 0.000 0.287 95 I C -0.411 175.803 176.117 0.162 0.000 1.008 95 I CA -0.468 60.925 61.300 0.154 0.000 1.104 95 I CB 1.617 39.671 38.000 0.089 0.000 1.264 95 I HN 0.658 nan 8.210 nan 0.000 0.438 96 I N 3.787 124.471 120.570 0.189 0.000 2.785 96 I HA 0.658 4.825 4.170 -0.006 0.000 0.302 96 I C -1.301 174.897 176.117 0.135 0.000 1.069 96 I CA -0.772 60.638 61.300 0.182 0.000 1.045 96 I CB 2.250 40.389 38.000 0.232 0.000 1.236 96 I HN 0.325 nan 8.210 nan 0.000 0.429 97 K N 3.623 124.116 120.400 0.155 0.000 2.426 97 K HA 0.525 4.841 4.320 -0.006 0.000 0.251 97 K C -2.833 173.854 176.600 0.146 0.000 0.941 97 K CA -1.700 54.663 56.287 0.128 0.000 0.808 97 K CB 2.218 34.794 32.500 0.127 0.000 1.265 97 K HN 0.470 nan 8.250 nan 0.000 0.432 98 P HA 0.126 nan 4.420 nan 0.000 0.271 98 P C -0.864 176.497 177.300 0.100 0.000 1.233 98 P CA 0.028 63.132 63.100 0.007 0.000 0.764 98 P CB -0.016 31.680 31.700 -0.007 0.000 0.825 99 F N 1.741 121.698 119.950 0.011 0.000 2.692 99 F HA 0.736 5.259 4.527 -0.007 0.000 0.320 99 F C -1.644 174.158 175.800 0.002 0.000 1.123 99 F CA -1.595 56.407 58.000 0.004 0.000 0.961 99 F CB 0.825 39.827 39.000 0.004 0.000 1.383 99 F HN 0.014 nan 8.300 nan 0.000 0.483 100 V N 1.486 121.629 119.914 0.383 0.000 2.487 100 V HA 0.322 4.438 4.120 -0.006 0.000 0.298 100 V C -1.050 175.288 176.094 0.406 0.000 1.028 100 V CA -0.513 61.933 62.300 0.243 0.000 0.860 100 V CB 1.198 33.077 31.823 0.093 0.000 0.991 100 V HN 0.813 nan 8.190 nan 0.000 0.427 101 D N 3.473 124.105 120.400 0.385 0.000 2.341 101 D HA 0.340 4.977 4.640 -0.006 0.000 0.245 101 D C 0.735 177.050 176.300 0.025 0.000 1.106 101 D CA -0.253 53.890 54.000 0.238 0.000 0.905 101 D CB 1.195 42.162 40.800 0.278 0.000 1.202 101 D HN 0.307 nan 8.370 nan 0.000 0.426 102 M N 1.745 121.324 119.600 -0.036 0.000 2.556 102 M HA 0.054 4.530 4.480 -0.006 0.000 0.259 102 M C 1.749 177.936 176.300 -0.189 0.000 1.175 102 M CA 0.854 56.089 55.300 -0.108 0.000 1.202 102 M CB -1.132 31.416 32.600 -0.086 0.000 1.298 102 M HN 0.414 nan 8.290 nan 0.000 0.492 103 E N 0.149 120.266 120.200 -0.139 0.000 2.058 103 E HA -0.121 4.225 4.350 -0.006 0.000 0.194 103 E C 0.840 177.346 176.600 -0.156 0.000 0.997 103 E CA 1.170 57.484 56.400 -0.143 0.000 0.801 103 E CB 0.109 29.769 29.700 -0.066 0.000 0.746 103 E HN 0.283 nan 8.360 nan 0.000 0.450 104 H N -1.633 117.303 119.070 -0.223 0.000 2.651 104 H HA 0.169 4.723 4.556 -0.003 0.000 0.252 104 H C -2.273 172.941 175.328 -0.191 0.000 1.365 104 H CA -1.812 54.088 56.048 -0.246 0.000 1.539 104 H CB 1.083 30.876 29.762 0.052 0.000 1.621 104 H HN -0.014 nan 8.280 nan 0.000 0.526 105 P HA -0.173 nan 4.420 nan 0.000 0.219 105 P C 1.340 178.724 177.300 0.141 0.000 1.144 105 P CA 0.986 64.023 63.100 -0.105 0.000 0.806 105 P CB 0.409 32.007 31.700 -0.171 0.000 0.771 106 E N -1.637 118.770 120.200 0.345 0.000 2.455 106 E HA -0.123 4.224 4.350 -0.006 0.000 0.202 106 E C 1.667 178.413 176.600 0.242 0.000 1.045 106 E CA 1.014 57.601 56.400 0.311 0.000 0.872 106 E CB -0.937 29.006 29.700 0.406 0.000 0.792 106 E HN 0.207 nan 8.360 nan 0.000 0.542 107 T N -0.066 114.642 114.554 0.257 0.000 3.107 107 T HA 0.044 4.391 4.350 -0.006 0.000 0.249 107 T C 0.545 175.252 174.700 0.011 0.000 1.096 107 T CA -0.058 62.144 62.100 0.170 0.000 1.012 107 T CB 0.131 69.135 68.868 0.228 0.000 0.977 107 T HN -0.034 nan 8.240 nan 0.000 0.527 108 S N 1.414 117.060 115.700 -0.090 0.000 2.568 108 S HA 0.311 4.778 4.470 -0.006 0.000 0.282 108 S C -0.245 174.057 174.600 -0.497 0.000 1.338 108 S CA -0.358 57.564 58.200 -0.463 0.000 1.045 108 S CB 0.512 63.570 63.200 -0.237 0.000 0.873 108 S HN 0.237 nan 8.310 nan 0.000 0.516 109 I N 2.690 122.796 120.570 -0.772 0.000 2.307 109 I HA 0.291 4.457 4.170 -0.006 0.000 0.289 109 I C 0.284 176.246 176.117 -0.258 0.000 1.021 109 I CA 0.065 61.119 61.300 -0.411 0.000 1.224 109 I CB 0.869 38.651 38.000 -0.363 0.000 1.376 109 I HN 0.451 nan 8.210 nan 0.000 0.470 110 K N 5.404 125.710 120.400 -0.158 0.000 2.098 110 K HA 0.774 5.090 4.320 -0.006 0.000 0.261 110 K C -1.306 175.246 176.600 -0.080 0.000 0.987 110 K CA -0.725 55.500 56.287 -0.104 0.000 0.916 110 K CB 1.433 33.884 32.500 -0.083 0.000 1.039 110 K HN 0.346 nan 8.250 nan 0.000 0.455 111 L N 2.165 123.350 121.223 -0.063 0.000 2.588 111 L HA 0.294 4.631 4.340 -0.006 0.000 0.263 111 L C -1.891 174.952 176.870 -0.045 0.000 0.935 111 L CA -0.301 54.507 54.840 -0.053 0.000 0.891 111 L CB 1.931 43.964 42.059 -0.044 0.000 1.318 111 L HN 0.616 nan 8.230 nan 0.000 0.409 112 E N 5.681 125.853 120.200 -0.048 0.000 2.199 112 E HA 0.409 4.755 4.350 -0.006 0.000 0.265 112 E C -1.141 175.433 176.600 -0.043 0.000 0.882 112 E CA -0.693 55.683 56.400 -0.040 0.000 0.759 112 E CB 2.519 32.195 29.700 -0.040 0.000 1.148 112 E HN 0.748 nan 8.360 nan 0.000 0.412 113 M N 2.982 122.561 119.600 -0.035 0.000 2.181 113 M HA 0.226 4.702 4.480 -0.006 0.000 0.323 113 M C -0.779 175.503 176.300 -0.029 0.000 1.004 113 M CA -0.391 54.887 55.300 -0.036 0.000 0.941 113 M CB 1.183 33.763 32.600 -0.033 0.000 1.579 113 M HN 0.280 nan 8.290 nan 0.000 0.427 114 D N 2.367 122.749 120.400 -0.030 0.000 2.323 114 D HA 0.144 4.781 4.640 -0.006 0.000 0.218 114 D C -0.159 176.129 176.300 -0.021 0.000 0.973 114 D CA 1.050 55.035 54.000 -0.024 0.000 0.890 114 D CB 0.601 41.386 40.800 -0.024 0.000 1.011 114 D HN 0.582 nan 8.370 nan 0.000 0.499 115 Q N 0.039 119.825 119.800 -0.023 0.000 2.416 115 Q HA 0.342 4.679 4.340 -0.006 0.000 0.281 115 Q C -2.555 173.430 176.000 -0.026 0.000 1.067 115 Q CA -1.819 53.971 55.803 -0.021 0.000 0.809 115 Q CB 3.115 31.843 28.738 -0.017 0.000 1.418 115 Q HN -0.031 nan 8.270 nan 0.000 0.411 116 P HA 0.009 nan 4.420 nan 0.000 0.266 116 P C -0.720 176.562 177.300 -0.030 0.000 1.195 116 P CA 0.107 63.189 63.100 -0.029 0.000 0.768 116 P CB 0.466 32.151 31.700 -0.025 0.000 0.838 117 V N -1.195 118.697 119.914 -0.037 0.000 2.823 117 V HA 0.689 4.806 4.120 -0.006 0.000 0.312 117 V C -0.686 175.385 176.094 -0.039 0.000 1.072 117 V CA -0.762 61.518 62.300 -0.033 0.000 0.937 117 V CB 2.410 34.214 31.823 -0.031 0.000 1.013 117 V HN 0.549 nan 8.190 nan 0.000 0.430 118 D N 3.417 123.795 120.400 -0.035 0.000 2.328 118 D HA 0.536 5.173 4.640 -0.006 0.000 0.243 118 D C -1.319 174.948 176.300 -0.056 0.000 1.324 118 D CA -0.034 53.942 54.000 -0.041 0.000 0.966 118 D CB 1.134 41.913 40.800 -0.035 0.000 1.324 118 D HN 0.691 nan 8.370 nan 0.000 0.549 119 L N 1.212 122.400 121.223 -0.058 0.000 2.350 119 L HA 0.634 4.970 4.340 -0.006 0.000 0.260 119 L C 0.049 176.782 176.870 -0.230 0.000 1.015 119 L CA -0.660 54.073 54.840 -0.178 0.000 0.821 119 L CB 2.590 44.523 42.059 -0.210 0.000 1.370 119 L HN 0.103 nan 8.230 nan 0.000 0.416 120 T N 0.771 115.054 114.554 -0.451 0.000 2.863 120 T HA 0.736 5.082 4.350 -0.006 0.000 0.285 120 T C -1.124 173.255 174.700 -0.535 0.000 1.009 120 T CA -0.402 61.520 62.100 -0.297 0.000 0.989 120 T CB 1.159 69.941 68.868 -0.143 0.000 1.004 120 T HN 0.141 nan 8.240 nan 0.000 0.455 121 F N 0.397 120.381 119.950 0.058 0.000 2.588 121 F HA 0.595 5.119 4.527 -0.005 0.000 0.310 121 F C 0.924 176.783 175.800 0.099 0.000 1.082 121 F CA -1.085 56.958 58.000 0.072 0.000 0.929 121 F CB 1.567 40.637 39.000 0.116 0.000 1.254 121 F HN 0.726 nan 8.300 nan 0.000 0.455 122 G N 0.488 109.486 108.800 0.330 0.000 2.380 122 G HA2 0.368 4.324 3.960 -0.006 0.000 0.242 122 G HA3 0.368 4.324 3.960 -0.006 0.000 0.242 122 G C 0.570 175.625 174.900 0.259 0.000 1.298 122 G CA 0.177 45.466 45.100 0.316 0.000 0.878 122 G HN 0.951 nan 8.290 nan 0.000 0.542 123 A N 2.388 125.279 122.820 0.119 0.000 1.975 123 A HA 0.037 4.354 4.320 -0.006 0.000 0.215 123 A C 2.229 179.787 177.584 -0.043 0.000 1.170 123 A CA 1.597 53.661 52.037 0.045 0.000 0.656 123 A CB -0.210 18.807 19.000 0.028 0.000 0.821 123 A HN 0.792 nan 8.150 nan 0.000 0.449 124 K N -1.377 118.947 120.400 -0.127 0.000 2.152 124 K HA -0.186 4.131 4.320 -0.006 0.000 0.206 124 K C 1.499 177.902 176.600 -0.329 0.000 1.048 124 K CA 1.906 58.031 56.287 -0.269 0.000 0.933 124 K CB -0.626 31.636 32.500 -0.396 0.000 0.721 124 K HN 0.424 nan 8.250 nan 0.000 0.447 125 Y N 1.112 121.385 120.300 -0.044 0.000 2.286 125 Y HA 0.058 4.604 4.550 -0.006 0.000 0.293 125 Y C 2.024 177.807 175.900 -0.195 0.000 1.124 125 Y CA 0.678 58.730 58.100 -0.081 0.000 1.178 125 Y CB -0.159 38.286 38.460 -0.024 0.000 1.010 125 Y HN -0.072 nan 8.280 nan 0.000 0.536 126 L N -0.940 120.249 121.223 -0.057 0.000 2.217 126 L HA -0.159 4.178 4.340 -0.006 0.000 0.211 126 L C 1.986 178.725 176.870 -0.218 0.000 1.107 126 L CA 0.740 55.452 54.840 -0.214 0.000 0.783 126 L CB -0.377 41.604 42.059 -0.130 0.000 0.919 126 L HN 0.266 nan 8.230 nan 0.000 0.442 127 L N -0.727 120.403 121.223 -0.156 0.000 2.072 127 L HA -0.189 4.147 4.340 -0.006 0.000 0.205 127 L C 2.172 178.939 176.870 -0.173 0.000 1.079 127 L CA 0.959 55.711 54.840 -0.147 0.000 0.752 127 L CB -0.526 41.462 42.059 -0.118 0.000 0.906 127 L HN 0.218 nan 8.230 nan 0.000 0.436 128 D N 0.332 120.625 120.400 -0.177 0.000 2.133 128 D HA -0.205 4.432 4.640 -0.006 0.000 0.195 128 D C 2.227 178.318 176.300 -0.348 0.000 0.997 128 D CA 1.461 55.349 54.000 -0.186 0.000 0.840 128 D CB -0.103 40.632 40.800 -0.108 0.000 0.947 128 D HN 0.323 nan 8.370 nan 0.000 0.452 129 I N 1.000 121.270 120.570 -0.499 0.000 2.233 129 I HA -0.189 3.977 4.170 -0.006 0.000 0.243 129 I C 2.335 178.115 176.117 -0.561 0.000 1.093 129 I CA 0.609 61.366 61.300 -0.904 0.000 1.380 129 I CB -0.329 37.110 38.000 -0.935 0.000 1.067 129 I HN 0.001 nan 8.210 nan 0.000 0.413 130 I N -0.841 119.542 120.570 -0.311 0.000 2.800 130 I HA -0.242 3.925 4.170 -0.006 0.000 0.266 130 I C 2.131 178.124 176.117 -0.208 0.000 1.249 130 I CA 1.340 62.550 61.300 -0.149 0.000 1.458 130 I CB -0.706 37.227 38.000 -0.111 0.000 1.093 130 I HN 0.114 nan 8.210 nan 0.000 0.466 131 K N 1.867 122.118 120.400 -0.248 0.000 2.113 131 K HA -0.113 4.203 4.320 -0.006 0.000 0.208 131 K C 2.179 178.591 176.600 -0.314 0.000 1.047 131 K CA 1.509 57.669 56.287 -0.213 0.000 0.928 131 K CB -0.635 31.777 32.500 -0.147 0.000 0.716 131 K HN 0.610 nan 8.250 nan 0.000 0.446 132 G N 0.480 108.959 108.800 -0.535 0.000 2.601 132 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.214 132 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.214 132 G C 1.296 175.490 174.900 -1.176 0.000 1.132 132 G CA 0.623 45.085 45.100 -1.064 0.000 0.761 132 G HN 0.165 nan 8.290 nan 0.000 0.550 133 S N 0.689 116.045 115.700 -0.572 0.000 2.402 133 S HA -0.154 4.313 4.470 -0.006 0.000 0.233 133 S C 2.547 177.070 174.600 -0.128 0.000 1.030 133 S CA 1.557 59.648 58.200 -0.182 0.000 1.003 133 S CB -0.197 62.960 63.200 -0.071 0.000 0.813 133 S HN 0.674 nan 8.310 nan 0.000 0.477 134 S N 0.028 115.629 115.700 -0.164 0.000 2.701 134 S HA 0.261 4.727 4.470 -0.006 0.000 0.220 134 S C 1.057 175.612 174.600 -0.074 0.000 0.954 134 S CA 0.091 58.236 58.200 -0.093 0.000 0.936 134 S CB -0.145 63.002 63.200 -0.089 0.000 0.777 134 S HN 0.389 nan 8.310 nan 0.000 0.518 135 L N 0.001 121.170 121.223 -0.089 0.000 2.803 135 L HA 0.417 4.754 4.340 -0.006 0.000 0.246 135 L C 0.703 177.605 176.870 0.055 0.000 1.100 135 L CA 0.063 54.891 54.840 -0.020 0.000 0.919 135 L CB 0.831 42.873 42.059 -0.028 0.000 1.285 135 L HN 0.334 nan 8.230 nan 0.000 0.522 136 S N -1.355 114.402 115.700 0.096 0.000 2.536 136 S HA 0.233 4.699 4.470 -0.006 0.000 0.271 136 S C -0.132 174.561 174.600 0.156 0.000 1.134 136 S CA -0.683 57.614 58.200 0.162 0.000 0.897 136 S CB 1.316 64.676 63.200 0.267 0.000 1.094 136 S HN 0.075 nan 8.310 nan 0.000 0.473 137 D N 2.252 122.722 120.400 0.115 0.000 2.123 137 D HA -0.017 4.619 4.640 -0.006 0.000 0.196 137 D C 0.620 176.991 176.300 0.119 0.000 0.992 137 D CA 1.403 55.463 54.000 0.100 0.000 0.833 137 D CB 0.125 40.980 40.800 0.091 0.000 0.954 137 D HN 0.475 nan 8.370 nan 0.000 0.455 138 R N -0.462 120.114 120.500 0.127 0.000 2.873 138 R HA 0.625 4.961 4.340 -0.006 0.000 0.264 138 R C -0.902 175.451 176.300 0.089 0.000 1.026 138 R CA -0.753 55.403 56.100 0.094 0.000 1.002 138 R CB 3.044 33.374 30.300 0.050 0.000 1.174 138 R HN -0.150 nan 8.270 nan 0.000 0.488 139 V N 0.435 120.342 119.914 -0.012 0.000 2.709 139 V HA 0.724 4.840 4.120 -0.006 0.000 0.308 139 V C -0.606 175.372 176.094 -0.194 0.000 1.062 139 V CA -0.380 61.792 62.300 -0.213 0.000 0.901 139 V CB 1.973 33.620 31.823 -0.294 0.000 1.003 139 V HN 0.871 nan 8.190 nan 0.000 0.425 140 G N 5.683 114.327 108.800 -0.260 0.000 2.389 140 G HA2 0.746 4.703 3.960 -0.006 0.000 0.328 140 G HA3 0.746 4.703 3.960 -0.006 0.000 0.328 140 G C -1.095 173.638 174.900 -0.279 0.000 1.133 140 G CA -0.591 44.378 45.100 -0.219 0.000 0.891 140 G HN 0.781 nan 8.290 nan 0.000 0.485 141 I N 0.814 121.217 120.570 -0.279 0.000 2.610 141 I HA 0.400 4.566 4.170 -0.006 0.000 0.289 141 I C -0.633 175.265 176.117 -0.365 0.000 1.163 141 I CA -0.697 60.352 61.300 -0.419 0.000 1.044 141 I CB 2.604 40.403 38.000 -0.336 0.000 1.251 141 I HN 0.306 nan 8.210 nan 0.000 0.424 142 R N 6.411 126.646 120.500 -0.442 0.000 2.502 142 R HA 0.749 5.086 4.340 -0.006 0.000 0.300 142 R C -1.529 174.617 176.300 -0.258 0.000 0.984 142 R CA -0.819 55.109 56.100 -0.286 0.000 0.882 142 R CB 2.585 32.744 30.300 -0.234 0.000 1.180 142 R HN 0.455 nan 8.270 nan 0.000 0.444 143 L N 0.883 122.012 121.223 -0.157 0.000 2.341 143 L HA 0.665 5.002 4.340 -0.006 0.000 0.267 143 L C -0.178 176.676 176.870 -0.027 0.000 1.009 143 L CA -0.636 54.160 54.840 -0.074 0.000 0.819 143 L CB 2.223 44.253 42.059 -0.048 0.000 1.323 143 L HN 0.584 nan 8.230 nan 0.000 0.425 144 S N -1.027 114.683 115.700 0.017 0.000 2.543 144 S HA 0.294 4.761 4.470 -0.006 0.000 0.274 144 S C 0.306 174.918 174.600 0.019 0.000 1.149 144 S CA 0.019 58.225 58.200 0.011 0.000 0.866 144 S CB 1.515 64.724 63.200 0.015 0.000 1.111 144 S HN 0.689 nan 8.310 nan 0.000 0.457 145 S N 1.890 117.593 115.700 0.005 0.000 2.496 145 S HA 0.145 4.611 4.470 -0.006 0.000 0.224 145 S C 0.711 175.317 174.600 0.009 0.000 0.996 145 S CA 0.229 58.428 58.200 -0.002 0.000 0.927 145 S CB -0.210 62.987 63.200 -0.006 0.000 0.774 145 S HN 0.681 nan 8.310 nan 0.000 0.524 146 E N 1.530 121.740 120.200 0.017 0.000 2.474 146 E HA 0.568 4.915 4.350 -0.006 0.000 0.195 146 E C 0.328 176.948 176.600 0.033 0.000 1.039 146 E CA 0.251 56.665 56.400 0.023 0.000 0.881 146 E CB 0.723 30.434 29.700 0.018 0.000 0.970 146 E HN 0.640 nan 8.360 nan 0.000 0.486 147 A N 1.067 123.913 122.820 0.043 0.000 2.597 147 A HA 0.507 4.824 4.320 -0.006 0.000 0.292 147 A C -2.866 174.778 177.584 0.100 0.000 1.057 147 A CA -1.315 50.761 52.037 0.065 0.000 0.674 147 A CB 0.687 19.728 19.000 0.068 0.000 1.278 147 A HN -0.171 nan 8.150 nan 0.000 0.416 148 P HA 0.326 nan 4.420 nan 0.000 0.264 148 P C 0.057 177.494 177.300 0.229 0.000 1.183 148 P CA 0.621 63.850 63.100 0.214 0.000 0.763 148 P CB 0.479 32.336 31.700 0.262 0.000 0.807 149 A N 4.209 127.159 122.820 0.216 0.000 2.477 149 A HA 0.247 4.563 4.320 -0.006 0.000 0.246 149 A C -0.032 177.474 177.584 -0.130 0.000 1.078 149 A CA -0.307 51.731 52.037 0.002 0.000 0.770 149 A CB -0.393 18.575 19.000 -0.054 0.000 1.011 149 A HN 0.672 nan 8.150 nan 0.000 0.494 150 L N 2.697 123.704 121.223 -0.361 0.000 2.289 150 L HA 0.703 5.040 4.340 -0.006 0.000 0.285 150 L C -1.451 175.039 176.870 -0.633 0.000 1.049 150 L CA -0.518 54.005 54.840 -0.530 0.000 0.804 150 L CB 0.577 42.280 42.059 -0.595 0.000 1.195 150 L HN 0.640 nan 8.230 nan 0.000 0.428 151 F N 3.386 123.163 119.950 -0.289 0.000 2.520 151 F HA 0.544 5.068 4.527 -0.006 0.000 0.322 151 F C -0.127 175.510 175.800 -0.271 0.000 1.103 151 F CA -0.496 57.355 58.000 -0.249 0.000 0.926 151 F CB 1.796 40.720 39.000 -0.128 0.000 1.154 151 F HN 0.400 nan 8.300 nan 0.000 0.453 152 Q N 3.452 123.054 119.800 -0.330 0.000 2.280 152 Q HA 0.477 4.813 4.340 -0.006 0.000 0.259 152 Q C -2.178 173.550 176.000 -0.454 0.000 0.964 152 Q CA -0.487 55.133 55.803 -0.304 0.000 0.844 152 Q CB 1.415 29.992 28.738 -0.268 0.000 1.334 152 Q HN 0.578 nan 8.270 nan 0.000 0.423 153 F N 2.023 122.052 119.950 0.133 0.000 2.420 153 F HA 0.414 4.938 4.527 -0.005 0.000 0.342 153 F C 0.030 175.906 175.800 0.127 0.000 1.113 153 F CA -0.663 57.410 58.000 0.120 0.000 1.059 153 F CB 1.239 40.327 39.000 0.147 0.000 1.128 153 F HN 0.424 nan 8.300 nan 0.000 0.475 154 D N 3.300 123.841 120.400 0.236 0.000 2.175 154 D HA 0.527 5.163 4.640 -0.006 0.000 0.248 154 D C -0.321 176.090 176.300 0.185 0.000 1.047 154 D CA -0.227 53.900 54.000 0.210 0.000 0.883 154 D CB 1.389 42.270 40.800 0.134 0.000 1.180 154 D HN 0.291 nan 8.370 nan 0.000 0.438 155 L N 0.856 122.179 121.223 0.167 0.000 2.344 155 L HA 0.414 4.750 4.340 -0.006 0.000 0.272 155 L C 0.492 177.413 176.870 0.087 0.000 1.035 155 L CA -1.360 53.544 54.840 0.105 0.000 0.807 155 L CB 0.618 42.719 42.059 0.069 0.000 1.237 155 L HN 0.145 nan 8.230 nan 0.000 0.442 156 K N 1.832 122.270 120.400 0.064 0.000 2.404 156 K HA -0.095 4.221 4.320 -0.006 0.000 0.271 156 K C 0.444 177.070 176.600 0.044 0.000 1.130 156 K CA 0.935 57.253 56.287 0.052 0.000 1.181 156 K CB -0.267 32.258 32.500 0.041 0.000 0.840 156 K HN 0.688 nan 8.250 nan 0.000 0.483 157 S N 2.732 118.462 115.700 0.050 0.000 3.275 157 S HA -0.115 4.352 4.470 -0.006 0.000 0.385 157 S C 0.191 174.807 174.600 0.026 0.000 0.887 157 S CA 0.948 59.174 58.200 0.043 0.000 1.346 157 S CB -1.748 61.466 63.200 0.024 0.000 0.955 157 S HN 1.551 nan 8.310 nan 0.000 0.587 158 G N 1.733 110.573 108.800 0.066 0.000 2.302 158 G HA2 0.504 4.461 3.960 -0.006 0.000 0.264 158 G HA3 0.504 4.461 3.960 -0.006 0.000 0.264 158 G C -0.934 174.040 174.900 0.123 0.000 1.335 158 G CA -0.038 45.046 45.100 -0.027 0.000 0.982 158 G HN 2.060 nan 8.290 nan 0.000 0.473 159 F N -2.484 117.484 119.950 0.029 0.000 2.878 159 F HA 0.785 5.308 4.527 -0.007 0.000 0.322 159 F C -2.062 173.756 175.800 0.030 0.000 1.154 159 F CA -1.293 56.733 58.000 0.042 0.000 0.896 159 F CB 1.172 40.190 39.000 0.030 0.000 1.313 159 F HN 1.137 nan 8.300 nan 0.000 0.451 160 L N 2.013 123.471 121.223 0.391 0.000 2.406 160 L HA 0.667 5.004 4.340 -0.006 0.000 0.272 160 L C -1.366 175.617 176.870 0.189 0.000 0.980 160 L CA -0.143 54.818 54.840 0.201 0.000 0.831 160 L CB 2.102 44.229 42.059 0.114 0.000 1.253 160 L HN 0.786 nan 8.230 nan 0.000 0.406 161 Q N 4.020 123.830 119.800 0.018 0.000 2.365 161 Q HA 0.585 4.922 4.340 -0.006 0.000 0.269 161 Q C -1.739 174.066 176.000 -0.326 0.000 1.061 161 Q CA -0.429 55.322 55.803 -0.086 0.000 0.816 161 Q CB 2.523 31.277 28.738 0.027 0.000 1.325 161 Q HN 0.601 nan 8.270 nan 0.000 0.446 162 F N 2.143 122.138 119.950 0.074 0.000 2.445 162 F HA 0.426 4.949 4.527 -0.006 0.000 0.348 162 F C -0.774 175.071 175.800 0.075 0.000 1.125 162 F CA -0.627 57.453 58.000 0.132 0.000 0.983 162 F CB 0.739 39.813 39.000 0.122 0.000 1.198 162 F HN 0.396 nan 8.300 nan 0.000 0.436 163 F N 4.420 124.538 119.950 0.280 0.000 2.411 163 F HA 0.546 5.070 4.527 -0.005 0.000 0.350 163 F C -0.279 175.648 175.800 0.212 0.000 1.114 163 F CA -0.863 57.268 58.000 0.219 0.000 1.135 163 F CB 1.332 40.403 39.000 0.119 0.000 1.120 163 F HN 0.222 nan 8.300 nan 0.000 0.495 164 L N 3.737 125.188 121.223 0.380 0.000 2.404 164 L HA 0.778 5.114 4.340 -0.006 0.000 0.272 164 L C -0.563 176.491 176.870 0.307 0.000 0.980 164 L CA -0.830 54.166 54.840 0.259 0.000 0.836 164 L CB 1.179 43.352 42.059 0.190 0.000 1.238 164 L HN 0.637 nan 8.230 nan 0.000 0.408 165 A N 6.524 129.436 122.820 0.153 0.000 2.450 165 A HA 0.634 4.950 4.320 -0.006 0.000 0.255 165 A C -2.308 175.301 177.584 0.043 0.000 1.096 165 A CA -0.892 51.193 52.037 0.079 0.000 0.778 165 A CB -0.753 18.213 19.000 -0.057 0.000 1.031 165 A HN 0.662 nan 8.150 nan 0.000 0.494 166 P HA 0.125 nan 4.420 nan 0.000 0.270 166 P C -0.382 176.602 177.300 -0.526 0.000 1.223 166 P CA -0.035 62.729 63.100 -0.561 0.000 0.785 166 P CB 0.448 31.785 31.700 -0.603 0.000 0.923 167 K N 0.972 121.079 120.400 -0.488 0.000 2.202 167 K HA 0.223 4.540 4.320 -0.006 0.000 0.264 167 K C 0.721 177.066 176.600 -0.424 0.000 1.010 167 K CA -0.022 55.993 56.287 -0.453 0.000 0.940 167 K CB 0.170 32.551 32.500 -0.198 0.000 0.983 167 K HN 0.340 nan 8.250 nan 0.000 0.475 168 F N 0.425 120.342 119.950 -0.056 0.000 2.147 168 F HA 0.026 4.549 4.527 -0.005 0.000 0.291 168 F C 0.639 176.415 175.800 -0.040 0.000 1.093 168 F CA 0.259 58.231 58.000 -0.046 0.000 1.263 168 F CB -0.159 38.824 39.000 -0.028 0.000 1.036 168 F HN 0.521 nan 8.300 nan 0.000 0.481 169 N N 0.000 118.838 118.700 0.229 0.000 1.763 169 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 169 N CA 0.000 53.116 53.050 0.111 0.000 0.885 169 N CB 0.000 38.541 38.487 0.089 0.000 1.341 169 N HN 0.000 nan 8.380 nan 0.000 0.667