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 1n18_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.036 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.011 19.000 0.017 0.000 0.831 2 T N 0.524 115.107 114.554 0.049 0.000 3.039 2 T HA 0.259 4.609 4.350 -0.000 0.000 0.250 2 T C 0.554 175.313 174.700 0.099 0.000 1.052 2 T CA 1.190 63.333 62.100 0.072 0.000 1.125 2 T CB -0.152 68.758 68.868 0.069 0.000 0.908 2 T HN 0.470 nan 8.240 nan 0.000 0.473 3 K N 0.517 120.969 120.400 0.087 0.000 2.385 3 K HA 0.797 5.117 4.320 -0.000 0.000 0.248 3 K C -1.276 175.368 176.600 0.072 0.000 0.955 3 K CA -0.747 55.603 56.287 0.106 0.000 0.816 3 K CB 2.551 35.116 32.500 0.108 0.000 1.250 3 K HN 0.142 nan 8.250 nan 0.000 0.434 4 A N 0.984 123.863 122.820 0.098 0.000 2.606 4 A HA 0.781 5.100 4.320 -0.000 0.000 0.293 4 A C -1.784 175.900 177.584 0.167 0.000 1.082 4 A CA -0.707 51.370 52.037 0.067 0.000 0.685 4 A CB 1.987 20.950 19.000 -0.062 0.000 1.284 4 A HN 0.415 nan 8.150 nan 0.000 0.408 5 V N -0.486 119.501 119.914 0.122 0.000 3.087 5 V HA 0.902 5.022 4.120 -0.000 0.000 0.306 5 V C -0.998 175.171 176.094 0.125 0.000 1.187 5 V CA 0.201 62.578 62.300 0.130 0.000 0.999 5 V CB 2.043 33.877 31.823 0.019 0.000 1.049 5 V HN 2.319 nan 8.190 nan 0.000 0.431 6 A N 4.502 127.408 122.820 0.143 0.000 2.408 6 A HA 0.807 5.127 4.320 -0.000 0.000 0.295 6 A C -1.426 176.187 177.584 0.049 0.000 1.040 6 A CA -0.464 51.636 52.037 0.105 0.000 0.707 6 A CB 1.914 21.029 19.000 0.191 0.000 1.235 6 A HN 1.104 nan 8.150 nan 0.000 0.418 7 V N 3.896 123.823 119.914 0.022 0.000 2.350 7 V HA 0.330 4.450 4.120 -0.000 0.000 0.276 7 V C -0.157 175.941 176.094 0.007 0.000 1.028 7 V CA -0.196 62.109 62.300 0.007 0.000 0.860 7 V CB 1.011 32.833 31.823 -0.002 0.000 0.990 7 V HN 0.737 nan 8.190 nan 0.000 0.453 8 L N 6.282 127.510 121.223 0.009 0.000 2.276 8 L HA 0.609 4.949 4.340 -0.000 0.000 0.286 8 L C 0.056 176.919 176.870 -0.011 0.000 1.061 8 L CA -0.205 54.638 54.840 0.004 0.000 0.807 8 L CB 0.768 42.841 42.059 0.023 0.000 1.177 8 L HN 0.578 nan 8.230 nan 0.000 0.429 9 K N 1.757 122.145 120.400 -0.020 0.000 2.532 9 K HA 0.820 5.140 4.320 -0.000 0.000 0.265 9 K C -0.438 176.143 176.600 -0.032 0.000 0.948 9 K CA -0.806 55.467 56.287 -0.024 0.000 0.842 9 K CB 2.676 35.164 32.500 -0.019 0.000 1.392 9 K HN 0.707 nan 8.250 nan 0.000 0.436 10 G N -0.163 108.618 108.800 -0.032 0.000 2.731 10 G HA2 0.150 4.110 3.960 -0.000 0.000 0.309 10 G HA3 0.150 4.110 3.960 -0.000 0.000 0.309 10 G C -0.758 174.126 174.900 -0.027 0.000 1.273 10 G CA -0.454 44.625 45.100 -0.035 0.000 0.798 10 G HN 0.504 nan 8.290 nan 0.000 0.509 11 D N -0.100 120.285 120.400 -0.025 0.000 2.347 11 D HA 0.134 4.774 4.640 -0.000 0.000 0.213 11 D C 1.458 177.748 176.300 -0.016 0.000 0.985 11 D CA 1.063 55.053 54.000 -0.017 0.000 0.879 11 D CB 0.590 41.382 40.800 -0.014 0.000 0.919 11 D HN 0.415 nan 8.370 nan 0.000 0.526 12 G N 1.098 109.886 108.800 -0.020 0.000 2.890 12 G HA2 0.304 4.264 3.960 -0.000 0.000 0.189 12 G HA3 0.304 4.264 3.960 -0.000 0.000 0.189 12 G C -1.650 173.238 174.900 -0.021 0.000 1.342 12 G CA -0.479 44.610 45.100 -0.018 0.000 1.026 12 G HN -0.089 nan 8.290 nan 0.000 0.579 13 P HA 0.160 nan 4.420 nan 0.000 0.251 13 P C 0.181 177.463 177.300 -0.030 0.000 1.223 13 P CA -0.042 63.045 63.100 -0.022 0.000 0.796 13 P CB 0.373 32.063 31.700 -0.017 0.000 1.068 14 V N 3.037 122.926 119.914 -0.041 0.000 2.529 14 V HA 0.080 4.200 4.120 -0.000 0.000 0.292 14 V C 0.583 176.653 176.094 -0.040 0.000 1.028 14 V CA 0.596 62.864 62.300 -0.054 0.000 1.074 14 V CB -0.200 31.575 31.823 -0.080 0.000 0.958 14 V HN 0.366 nan 8.190 nan 0.000 0.481 15 Q N 3.927 123.706 119.800 -0.035 0.000 2.522 15 Q HA 0.796 5.135 4.340 -0.000 0.000 0.285 15 Q C -0.624 175.364 176.000 -0.022 0.000 0.982 15 Q CA -0.663 55.126 55.803 -0.024 0.000 0.805 15 Q CB 2.556 31.282 28.738 -0.020 0.000 1.457 15 Q HN 0.870 nan 8.270 nan 0.000 0.394 16 G N 0.585 109.377 108.800 -0.014 0.000 2.349 16 G HA2 0.498 4.458 3.960 -0.000 0.000 0.294 16 G HA3 0.498 4.458 3.960 -0.000 0.000 0.294 16 G C -1.830 173.062 174.900 -0.013 0.000 1.380 16 G CA -0.858 44.233 45.100 -0.016 0.000 0.811 16 G HN 0.569 nan 8.290 nan 0.000 0.519 17 I N 0.996 121.548 120.570 -0.030 0.000 2.447 17 I HA 0.413 4.583 4.170 -0.000 0.000 0.287 17 I C -0.828 175.227 176.117 -0.103 0.000 1.023 17 I CA -0.802 60.469 61.300 -0.048 0.000 1.083 17 I CB 1.866 39.837 38.000 -0.049 0.000 1.245 17 I HN 0.160 nan 8.210 nan 0.000 0.434 18 I N 5.691 126.189 120.570 -0.121 0.000 2.406 18 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 18 I C -0.304 175.518 176.117 -0.492 0.000 0.999 18 I CA -0.597 60.533 61.300 -0.284 0.000 1.124 18 I CB 1.575 39.481 38.000 -0.156 0.000 1.289 18 I HN 0.531 nan 8.210 nan 0.000 0.441 19 N N 5.955 124.127 118.700 -0.880 0.000 2.456 19 N HA 0.599 5.339 4.740 -0.000 0.000 0.296 19 N C -1.185 173.562 175.510 -1.273 0.000 1.102 19 N CA -0.235 52.182 53.050 -1.055 0.000 0.924 19 N CB 2.141 39.693 38.487 -1.559 0.000 1.186 19 N HN 0.252 nan 8.380 nan 0.000 0.492 20 F N 0.011 119.647 119.950 -0.524 0.000 2.556 20 F HA 0.367 4.894 4.527 -0.000 0.000 0.314 20 F C 0.314 176.095 175.800 -0.032 0.000 1.106 20 F CA -0.752 57.123 58.000 -0.208 0.000 0.911 20 F CB 2.275 41.224 39.000 -0.086 0.000 1.190 20 F HN 0.320 nan 8.300 nan 0.000 0.448 21 E N 2.365 122.786 120.200 0.368 0.000 2.291 21 E HA 0.268 4.618 4.350 -0.000 0.000 0.276 21 E C -1.755 175.007 176.600 0.269 0.000 0.896 21 E CA -0.679 55.933 56.400 0.353 0.000 0.774 21 E CB 1.909 31.918 29.700 0.515 0.000 1.227 21 E HN 0.705 nan 8.360 nan 0.000 0.413 22 Q N 4.996 124.908 119.800 0.186 0.000 2.394 22 Q HA 0.229 4.569 4.340 -0.000 0.000 0.261 22 Q C 0.085 176.147 176.000 0.103 0.000 1.023 22 Q CA -0.314 55.572 55.803 0.138 0.000 0.720 22 Q CB 1.242 30.051 28.738 0.118 0.000 1.241 22 Q HN 0.614 nan 8.270 nan 0.000 0.483 23 K N 2.716 123.170 120.400 0.090 0.000 2.057 23 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 23 K C -0.344 176.287 176.600 0.052 0.000 1.050 23 K CA 1.094 57.421 56.287 0.066 0.000 0.935 23 K CB 0.429 32.961 32.500 0.053 0.000 0.715 23 K HN 0.587 nan 8.250 nan 0.000 0.439 24 E N -0.092 120.139 120.200 0.051 0.000 2.191 24 E HA 0.046 4.396 4.350 -0.000 0.000 0.274 24 E C 0.122 176.747 176.600 0.041 0.000 0.948 24 E CA -0.394 56.030 56.400 0.040 0.000 0.802 24 E CB 1.880 31.601 29.700 0.035 0.000 1.137 24 E HN 0.015 nan 8.360 nan 0.000 0.397 25 S N 2.776 118.495 115.700 0.032 0.000 2.369 25 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 25 S C 1.326 175.944 174.600 0.029 0.000 1.043 25 S CA 2.549 60.766 58.200 0.028 0.000 1.074 25 S CB -0.202 63.009 63.200 0.019 0.000 0.962 25 S HN 0.669 nan 8.310 nan 0.000 0.433 26 N N 0.374 119.089 118.700 0.024 0.000 2.235 26 N HA 0.278 5.018 4.740 -0.000 0.000 0.209 26 N C 0.505 176.036 175.510 0.035 0.000 1.122 26 N CA 0.369 53.432 53.050 0.022 0.000 0.845 26 N CB -0.293 38.198 38.487 0.006 0.000 1.004 26 N HN 0.347 nan 8.380 nan 0.000 0.499 27 G N 0.816 109.642 108.800 0.043 0.000 2.621 27 G HA2 0.350 4.310 3.960 -0.000 0.000 0.271 27 G HA3 0.350 4.310 3.960 -0.000 0.000 0.271 27 G C -2.333 172.608 174.900 0.069 0.000 1.236 27 G CA -1.160 43.971 45.100 0.050 0.000 0.958 27 G HN 0.134 nan 8.290 nan 0.000 0.512 28 P HA 0.208 nan 4.420 nan 0.000 0.272 28 P C -0.681 176.689 177.300 0.118 0.000 1.230 28 P CA -0.199 62.956 63.100 0.090 0.000 0.788 28 P CB 1.327 33.074 31.700 0.077 0.000 0.949 29 V N 2.887 122.890 119.914 0.148 0.000 2.384 29 V HA 0.248 4.368 4.120 -0.000 0.000 0.287 29 V C 0.621 176.855 176.094 0.234 0.000 1.020 29 V CA -0.626 61.795 62.300 0.202 0.000 0.850 29 V CB 1.219 33.182 31.823 0.233 0.000 0.987 29 V HN 0.439 nan 8.190 nan 0.000 0.436 30 K N 3.482 124.050 120.400 0.281 0.000 2.234 30 K HA 0.623 4.943 4.320 -0.000 0.000 0.282 30 K C -0.987 175.867 176.600 0.424 0.000 1.039 30 K CA -0.394 56.094 56.287 0.336 0.000 0.928 30 K CB 1.680 34.371 32.500 0.317 0.000 1.039 30 K HN 0.464 nan 8.250 nan 0.000 0.470 31 V N 3.977 124.077 119.914 0.310 0.000 2.443 31 V HA 0.500 4.620 4.120 -0.000 0.000 0.293 31 V C -1.015 175.183 176.094 0.173 0.000 1.021 31 V CA -0.882 61.429 62.300 0.018 0.000 0.848 31 V CB 0.290 32.086 31.823 -0.045 0.000 0.998 31 V HN 0.926 nan 8.190 nan 0.000 0.424 32 W N 3.387 124.570 121.300 -0.195 0.000 3.118 32 W HA 0.963 5.623 4.660 -0.000 0.000 0.328 32 W C -0.029 176.410 176.519 -0.133 0.000 1.239 32 W CA -0.090 57.178 57.345 -0.130 0.000 1.176 32 W CB 1.365 30.776 29.460 -0.082 0.000 1.433 32 W HN 0.967 nan 8.180 nan 0.000 0.562 33 G N 0.391 109.195 108.800 0.008 0.000 2.513 33 G HA2 0.459 4.419 3.960 -0.000 0.000 0.182 33 G HA3 0.459 4.419 3.960 -0.000 0.000 0.182 33 G C -1.288 173.596 174.900 -0.027 0.000 1.190 33 G CA -0.085 44.971 45.100 -0.072 0.000 0.987 33 G HN 1.298 nan 8.290 nan 0.000 0.479 34 S N -1.181 114.486 115.700 -0.056 0.000 2.552 34 S HA 0.707 5.177 4.470 -0.000 0.000 0.272 34 S C -1.824 172.742 174.600 -0.056 0.000 1.150 34 S CA -0.599 57.571 58.200 -0.050 0.000 0.849 34 S CB 1.180 64.367 63.200 -0.021 0.000 1.113 34 S HN 0.910 nan 8.310 nan 0.000 0.458 35 I N 3.788 124.319 120.570 -0.064 0.000 2.534 35 I HA 0.474 4.644 4.170 -0.000 0.000 0.288 35 I C -0.465 175.623 176.117 -0.049 0.000 1.077 35 I CA -0.747 60.519 61.300 -0.057 0.000 1.051 35 I CB 2.186 40.138 38.000 -0.079 0.000 1.234 35 I HN 0.660 nan 8.210 nan 0.000 0.425 36 K N 3.161 123.537 120.400 -0.040 0.000 2.295 36 K HA 0.852 5.172 4.320 -0.000 0.000 0.239 36 K C 0.520 177.097 176.600 -0.039 0.000 0.991 36 K CA -0.479 55.788 56.287 -0.032 0.000 0.845 36 K CB 2.106 34.593 32.500 -0.021 0.000 1.197 36 K HN 0.743 nan 8.250 nan 0.000 0.441 37 G N 0.290 109.072 108.800 -0.030 0.000 2.141 37 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.242 37 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.242 37 G C -0.296 174.575 174.900 -0.048 0.000 0.982 37 G CA 0.094 45.175 45.100 -0.032 0.000 0.662 37 G HN 0.369 nan 8.290 nan 0.000 0.527 38 L N 1.143 122.334 121.223 -0.054 0.000 2.375 38 L HA 0.668 5.008 4.340 -0.000 0.000 0.268 38 L C 1.321 178.225 176.870 0.056 0.000 1.058 38 L CA -0.373 54.418 54.840 -0.081 0.000 0.803 38 L CB 1.432 43.396 42.059 -0.159 0.000 1.212 38 L HN 0.314 nan 8.230 nan 0.000 0.451 39 T N -1.944 112.714 114.554 0.174 0.000 2.832 39 T HA 0.156 4.506 4.350 -0.000 0.000 0.296 39 T C -0.021 174.803 174.700 0.206 0.000 0.968 39 T CA -0.782 61.423 62.100 0.176 0.000 1.107 39 T CB 1.060 70.029 68.868 0.169 0.000 0.916 39 T HN 0.628 nan 8.240 nan 0.000 0.517 40 E N 1.675 121.931 120.200 0.093 0.000 2.708 40 E HA 0.311 4.661 4.350 -0.000 0.000 0.260 40 E C 0.718 177.321 176.600 0.005 0.000 0.937 40 E CA 1.028 57.458 56.400 0.050 0.000 0.953 40 E CB -0.557 29.157 29.700 0.023 0.000 0.915 40 E HN 1.143 nan 8.360 nan 0.000 0.487 41 G N 2.598 111.377 108.800 -0.035 0.000 2.315 41 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.296 41 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.296 41 G C -1.038 173.731 174.900 -0.220 0.000 1.289 41 G CA -0.604 44.420 45.100 -0.126 0.000 0.996 41 G HN 0.527 nan 8.290 nan 0.000 0.487 42 L N 0.893 121.951 121.223 -0.274 0.000 2.399 42 L HA 0.648 4.988 4.340 -0.000 0.000 0.266 42 L C -0.062 176.530 176.870 -0.463 0.000 1.114 42 L CA -0.791 53.906 54.840 -0.239 0.000 0.804 42 L CB 1.263 43.254 42.059 -0.113 0.000 1.146 42 L HN 0.573 nan 8.230 nan 0.000 0.451 43 H N 0.749 119.835 119.070 0.026 0.000 2.947 43 H HA 0.204 4.760 4.556 -0.000 0.000 0.354 43 H C -0.123 175.261 175.328 0.092 0.000 1.085 43 H CA -0.682 55.406 56.048 0.067 0.000 1.253 43 H CB 1.981 31.776 29.762 0.054 0.000 1.757 43 H HN 0.751 nan 8.280 nan 0.000 0.523 44 G N 1.467 110.429 108.800 0.270 0.000 2.391 44 G HA2 0.172 4.132 3.960 -0.000 0.000 0.234 44 G HA3 0.172 4.132 3.960 -0.000 0.000 0.234 44 G C -0.910 174.067 174.900 0.128 0.000 1.284 44 G CA 0.226 45.416 45.100 0.150 0.000 0.873 44 G HN 0.354 nan 8.290 nan 0.000 0.549 45 F N 2.775 122.418 119.950 -0.512 0.000 2.745 45 F HA 0.481 5.008 4.527 -0.000 0.000 0.343 45 F C -0.532 174.972 175.800 -0.495 0.000 1.196 45 F CA -0.925 56.877 58.000 -0.329 0.000 1.021 45 F CB 1.090 40.019 39.000 -0.118 0.000 1.297 45 F HN 0.672 nan 8.300 nan 0.000 0.486 46 H N 2.188 121.209 119.070 -0.083 0.000 2.977 46 H HA 0.730 5.286 4.556 -0.000 0.000 0.350 46 H C -1.424 173.841 175.328 -0.104 0.000 1.238 46 H CA -1.348 54.609 56.048 -0.151 0.000 1.124 46 H CB 1.633 31.210 29.762 -0.307 0.000 1.866 46 H HN 0.161 nan 8.280 nan 0.000 0.550 47 V N 2.151 122.117 119.914 0.087 0.000 2.347 47 V HA 0.175 4.295 4.120 -0.000 0.000 0.280 47 V C -0.075 176.109 176.094 0.150 0.000 1.021 47 V CA -0.495 61.850 62.300 0.075 0.000 0.847 47 V CB 0.441 32.276 31.823 0.019 0.000 0.990 47 V HN 0.694 nan 8.190 nan 0.000 0.444 48 H N 2.667 121.737 119.070 0.001 0.000 2.488 48 H HA 0.209 4.765 4.556 -0.000 0.000 0.347 48 H C 0.903 176.154 175.328 -0.128 0.000 1.174 48 H CA -0.311 55.745 56.048 0.013 0.000 1.307 48 H CB 2.154 31.944 29.762 0.046 0.000 1.517 48 H HN 0.763 nan 8.280 nan 0.000 0.554 49 E N 2.060 122.171 120.200 -0.149 0.000 2.049 49 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 49 E C -0.433 175.852 176.600 -0.526 0.000 1.007 49 E CA 1.275 57.395 56.400 -0.467 0.000 0.809 49 E CB 0.179 29.379 29.700 -0.833 0.000 0.749 49 E HN 0.258 nan 8.360 nan 0.000 0.450 50 F N -0.591 119.356 119.950 -0.005 0.000 2.421 50 F HA 0.409 4.936 4.527 -0.000 0.000 0.337 50 F C 0.970 176.744 175.800 -0.045 0.000 1.105 50 F CA -0.686 57.293 58.000 -0.035 0.000 1.049 50 F CB 1.702 40.696 39.000 -0.010 0.000 1.139 50 F HN -0.102 nan 8.300 nan 0.000 0.479 51 G N 1.316 110.189 108.800 0.121 0.000 3.741 51 G HA2 0.100 4.060 3.960 -0.000 0.000 0.263 51 G HA3 0.100 4.060 3.960 -0.000 0.000 0.263 51 G C -0.766 174.159 174.900 0.043 0.000 1.175 51 G CA -0.170 44.951 45.100 0.035 0.000 1.642 51 G HN 0.515 nan 8.290 nan 0.000 0.644 52 D N 0.171 120.617 120.400 0.077 0.000 2.441 52 D HA 0.081 4.721 4.640 -0.000 0.000 0.231 52 D C 0.240 176.551 176.300 0.019 0.000 1.073 52 D CA -0.595 53.425 54.000 0.032 0.000 0.850 52 D CB 0.419 41.226 40.800 0.012 0.000 1.062 52 D HN 0.258 nan 8.370 nan 0.000 0.524 53 N N 2.550 121.250 118.700 -0.001 0.000 2.320 53 N HA -0.047 4.693 4.740 -0.000 0.000 0.237 53 N C 0.895 176.398 175.510 -0.013 0.000 1.129 53 N CA 0.035 53.080 53.050 -0.009 0.000 0.854 53 N CB 0.418 38.896 38.487 -0.015 0.000 1.083 53 N HN 0.374 nan 8.380 nan 0.000 0.504 54 T N -3.084 111.461 114.554 -0.014 0.000 3.035 54 T HA 0.127 4.477 4.350 -0.000 0.000 0.268 54 T C 0.769 175.460 174.700 -0.015 0.000 1.109 54 T CA 0.268 62.357 62.100 -0.018 0.000 1.119 54 T CB 0.163 69.016 68.868 -0.025 0.000 0.900 54 T HN 0.161 nan 8.240 nan 0.000 0.503 55 A N 0.450 123.263 122.820 -0.011 0.000 3.216 55 A HA 0.744 5.064 4.320 -0.000 0.000 0.321 55 A C 0.988 178.568 177.584 -0.008 0.000 1.042 55 A CA -0.251 51.782 52.037 -0.008 0.000 0.838 55 A CB -0.280 18.717 19.000 -0.005 0.000 1.136 55 A HN 1.028 nan 8.150 nan 0.000 0.483 56 G N 0.012 108.804 108.800 -0.013 0.000 2.581 56 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.291 56 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.291 56 G C 1.040 175.924 174.900 -0.027 0.000 1.277 56 G CA 0.392 45.480 45.100 -0.020 0.000 0.959 56 G HN 1.178 nan 8.290 nan 0.000 0.554 57 c N 0.334 118.908 118.600 -0.044 0.000 2.626 57 c HA 0.295 4.865 4.570 -0.000 0.000 0.266 57 c C 2.920 176.977 174.090 -0.056 0.000 1.317 57 c CA 1.206 57.490 56.329 -0.075 0.000 1.716 57 c CB -1.374 41.061 42.510 -0.126 0.000 1.819 57 c HN 0.791 nan 8.230 nan 0.000 0.578 58 T N 1.573 116.118 114.554 -0.014 0.000 2.821 58 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 58 T C 1.949 176.683 174.700 0.056 0.000 1.046 58 T CA 1.955 64.069 62.100 0.022 0.000 1.139 58 T CB -0.278 68.604 68.868 0.024 0.000 0.871 58 T HN 0.736 nan 8.240 nan 0.000 0.454 59 S N 1.587 117.313 115.700 0.044 0.000 2.595 59 S HA 0.184 4.654 4.470 -0.000 0.000 0.235 59 S C 2.050 176.742 174.600 0.153 0.000 0.974 59 S CA 0.481 58.721 58.200 0.067 0.000 0.942 59 S CB -0.403 62.809 63.200 0.019 0.000 0.766 59 S HN 0.481 nan 8.310 nan 0.000 0.536 60 A N 1.317 124.223 122.820 0.143 0.000 2.206 60 A HA 0.512 4.832 4.320 -0.000 0.000 0.211 60 A C 1.590 179.368 177.584 0.324 0.000 1.158 60 A CA 0.566 52.724 52.037 0.202 0.000 0.761 60 A CB -1.273 17.755 19.000 0.046 0.000 0.801 60 A HN 1.335 nan 8.150 nan 0.000 0.473 61 G N -0.415 108.590 108.800 0.341 0.000 2.601 61 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.252 61 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.252 61 G C -2.262 172.787 174.900 0.248 0.000 1.294 61 G CA -0.124 45.163 45.100 0.312 0.000 0.912 61 G HN 0.498 nan 8.290 nan 0.000 0.574 62 P HA 0.255 nan 4.420 nan 0.000 0.289 62 P C -0.077 177.028 177.300 -0.325 0.000 1.299 62 P CA -0.384 62.623 63.100 -0.156 0.000 0.766 62 P CB 0.309 31.878 31.700 -0.218 0.000 1.226 63 H N -1.207 117.509 119.070 -0.589 0.000 2.790 63 H HA 0.065 4.621 4.556 -0.000 0.000 0.358 63 H C 0.100 175.255 175.328 -0.289 0.000 1.103 63 H CA -0.569 55.152 56.048 -0.544 0.000 1.426 63 H CB 0.025 29.607 29.762 -0.300 0.000 1.424 63 H HN 0.346 nan 8.280 nan 0.000 0.599 64 F N 3.126 122.963 119.950 -0.188 0.000 2.538 64 F HA -0.091 4.436 4.527 -0.000 0.000 0.382 64 F C 0.293 175.970 175.800 -0.204 0.000 1.069 64 F CA -0.191 57.686 58.000 -0.204 0.000 1.138 64 F CB 0.061 38.972 39.000 -0.148 0.000 1.068 64 F HN 0.543 nan 8.300 nan 0.000 0.556 65 N N 8.349 126.829 118.700 -0.368 0.000 2.752 65 N HA 0.275 5.015 4.740 -0.000 0.000 0.260 65 N C -2.003 173.261 175.510 -0.410 0.000 1.562 65 N CA -1.695 51.078 53.050 -0.462 0.000 0.788 65 N CB 0.669 38.819 38.487 -0.561 0.000 1.192 65 N HN 0.245 nan 8.380 nan 0.000 0.503 66 P HA -0.024 nan 4.420 nan 0.000 0.230 66 P C 0.570 177.758 177.300 -0.188 0.000 1.158 66 P CA 0.688 63.579 63.100 -0.347 0.000 0.769 66 P CB 0.559 31.992 31.700 -0.445 0.000 0.807 67 L N -1.022 120.082 121.223 -0.198 0.000 2.667 67 L HA 0.188 4.527 4.340 -0.000 0.000 0.232 67 L C 0.523 177.357 176.870 -0.061 0.000 1.138 67 L CA -0.123 54.662 54.840 -0.091 0.000 0.921 67 L CB -0.466 41.549 42.059 -0.074 0.000 1.180 67 L HN -0.200 nan 8.230 nan 0.000 0.487 68 S N 1.209 116.860 115.700 -0.082 0.000 3.491 68 S HA -0.154 4.316 4.470 -0.000 0.000 0.371 68 S C 0.542 175.143 174.600 0.002 0.000 0.980 68 S CA 0.614 58.785 58.200 -0.049 0.000 1.204 68 S CB -1.081 62.098 63.200 -0.036 0.000 0.915 68 S HN 0.395 nan 8.310 nan 0.000 0.482 69 R N 0.814 121.343 120.500 0.048 0.000 2.606 69 R HA 0.517 4.857 4.340 -0.000 0.000 0.249 69 R C 0.465 176.860 176.300 0.160 0.000 1.127 69 R CA -0.711 55.431 56.100 0.070 0.000 1.133 69 R CB 0.491 30.814 30.300 0.038 0.000 1.243 69 R HN 0.256 nan 8.270 nan 0.000 0.558 70 K N 0.665 121.095 120.400 0.050 0.000 2.118 70 K HA 0.138 4.458 4.320 -0.000 0.000 0.267 70 K C -0.095 176.333 176.600 -0.288 0.000 0.991 70 K CA -0.594 55.703 56.287 0.017 0.000 0.916 70 K CB 0.681 33.177 32.500 -0.006 0.000 1.041 70 K HN 0.434 nan 8.250 nan 0.000 0.455 71 H N -0.003 118.711 119.070 -0.593 0.000 3.016 71 H HA 0.146 4.702 4.556 -0.000 0.000 0.345 71 H C 0.179 175.295 175.328 -0.354 0.000 1.066 71 H CA 1.623 57.179 56.048 -0.820 0.000 1.390 71 H CB 0.430 29.982 29.762 -0.350 0.000 1.344 71 H HN 0.711 nan 8.280 nan 0.000 0.605 72 G N 1.415 109.619 108.800 -0.994 0.000 2.634 72 G HA2 0.484 4.444 3.960 -0.000 0.000 0.309 72 G HA3 0.484 4.444 3.960 -0.000 0.000 0.309 72 G C -0.455 174.133 174.900 -0.521 0.000 1.299 72 G CA -0.471 44.287 45.100 -0.571 0.000 0.798 72 G HN 0.881 nan 8.290 nan 0.000 0.490 73 G N -0.545 108.111 108.800 -0.239 0.000 2.477 73 G HA2 0.581 4.541 3.960 -0.000 0.000 0.304 73 G HA3 0.581 4.541 3.960 -0.000 0.000 0.304 73 G C -0.837 174.014 174.900 -0.082 0.000 1.175 73 G CA -0.780 44.246 45.100 -0.123 0.000 0.907 73 G HN 0.364 nan 8.290 nan 0.000 0.509 74 P HA -0.081 nan 4.420 nan 0.000 0.216 74 P C 0.924 178.226 177.300 0.003 0.000 1.150 74 P CA 1.104 64.210 63.100 0.009 0.000 0.837 74 P CB 0.346 32.077 31.700 0.052 0.000 0.786 75 K N -0.088 120.312 120.400 0.000 0.000 2.410 75 K HA 0.165 4.485 4.320 -0.000 0.000 0.200 75 K C 0.006 176.597 176.600 -0.014 0.000 1.023 75 K CA 0.012 56.300 56.287 0.001 0.000 1.149 75 K CB -0.194 32.310 32.500 0.007 0.000 0.859 75 K HN 0.208 nan 8.250 nan 0.000 0.514 76 D N 0.852 121.232 120.400 -0.033 0.000 2.294 76 D HA 0.102 4.742 4.640 -0.000 0.000 0.250 76 D C 1.195 177.469 176.300 -0.043 0.000 1.058 76 D CA -0.244 53.729 54.000 -0.045 0.000 0.950 76 D CB 1.158 41.913 40.800 -0.075 0.000 1.158 76 D HN -0.070 nan 8.370 nan 0.000 0.453 77 E N 0.398 120.575 120.200 -0.037 0.000 2.007 77 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 77 E C 0.335 176.910 176.600 -0.042 0.000 0.999 77 E CA 0.879 57.261 56.400 -0.030 0.000 0.811 77 E CB 0.140 29.826 29.700 -0.024 0.000 0.762 77 E HN 0.446 nan 8.360 nan 0.000 0.450 78 E N 0.861 121.028 120.200 -0.055 0.000 2.194 78 E HA 0.202 4.552 4.350 -0.000 0.000 0.284 78 E C -0.791 175.737 176.600 -0.121 0.000 1.035 78 E CA -0.394 55.965 56.400 -0.069 0.000 0.836 78 E CB 0.415 30.079 29.700 -0.060 0.000 1.070 78 E HN 0.061 nan 8.360 nan 0.000 0.401 79 R N 1.884 122.308 120.500 -0.126 0.000 2.774 79 R HA 0.302 4.642 4.340 -0.000 0.000 0.279 79 R C -1.383 174.853 176.300 -0.106 0.000 1.022 79 R CA -0.796 55.178 56.100 -0.210 0.000 0.855 79 R CB 0.134 30.322 30.300 -0.187 0.000 1.279 79 R HN 0.456 nan 8.270 nan 0.000 0.485 80 H N -0.475 118.547 119.070 -0.080 0.000 2.505 80 H HA 0.236 4.792 4.556 -0.000 0.000 0.351 80 H C 0.707 175.949 175.328 -0.143 0.000 1.151 80 H CA -0.727 55.263 56.048 -0.097 0.000 1.339 80 H CB 1.685 31.453 29.762 0.010 0.000 1.483 80 H HN 0.266 nan 8.280 nan 0.000 0.558 81 V N 2.452 122.272 119.914 -0.156 0.000 2.469 81 V HA -0.213 3.907 4.120 -0.000 0.000 0.251 81 V C 2.231 178.309 176.094 -0.028 0.000 1.064 81 V CA 2.334 64.489 62.300 -0.243 0.000 1.066 81 V CB -0.654 30.780 31.823 -0.649 0.000 0.667 81 V HN 1.071 nan 8.190 nan 0.000 0.461 82 G N -0.867 107.971 108.800 0.062 0.000 2.920 82 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.208 82 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.208 82 G C 0.233 175.200 174.900 0.111 0.000 1.159 82 G CA -0.129 45.051 45.100 0.133 0.000 0.784 82 G HN 0.454 nan 8.290 nan 0.000 0.535 83 D N 0.907 121.377 120.400 0.118 0.000 2.348 83 D HA 0.134 4.774 4.640 -0.000 0.000 0.259 83 D C 0.962 177.330 176.300 0.112 0.000 1.296 83 D CA 0.177 54.262 54.000 0.142 0.000 0.931 83 D CB 1.202 42.002 40.800 0.001 0.000 1.067 83 D HN 0.134 nan 8.370 nan 0.000 0.503 84 L N 1.617 122.921 121.223 0.134 0.000 2.818 84 L HA 0.223 4.563 4.340 -0.000 0.000 0.243 84 L C 1.589 178.560 176.870 0.168 0.000 1.185 84 L CA -0.310 54.616 54.840 0.143 0.000 0.988 84 L CB -0.180 41.970 42.059 0.152 0.000 1.292 84 L HN 0.550 nan 8.230 nan 0.000 0.519 85 G N 1.253 110.131 108.800 0.130 0.000 2.556 85 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.283 85 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.283 85 G C -0.086 174.872 174.900 0.096 0.000 1.177 85 G CA -0.166 45.000 45.100 0.110 0.000 0.978 85 G HN 0.346 nan 8.290 nan 0.000 0.554 86 N N -0.294 118.455 118.700 0.080 0.000 2.381 86 N HA 0.671 5.411 4.740 -0.000 0.000 0.294 86 N C -0.237 175.267 175.510 -0.009 0.000 1.216 86 N CA 0.273 53.355 53.050 0.054 0.000 0.803 86 N CB 2.265 40.773 38.487 0.034 0.000 1.372 86 N HN 1.324 nan 8.380 nan 0.000 0.500 87 V N -2.141 117.737 119.914 -0.060 0.000 2.914 87 V HA 0.725 4.845 4.120 -0.000 0.000 0.314 87 V C -0.180 175.876 176.094 -0.063 0.000 1.084 87 V CA -0.564 61.640 62.300 -0.160 0.000 0.963 87 V CB 1.650 33.231 31.823 -0.403 0.000 1.025 87 V HN 0.556 nan 8.190 nan 0.000 0.432 88 T N 2.891 117.408 114.554 -0.063 0.000 2.779 88 T HA 0.776 5.126 4.350 -0.000 0.000 0.280 88 T C 0.017 174.715 174.700 -0.004 0.000 0.987 88 T CA 0.078 62.161 62.100 -0.028 0.000 0.966 88 T CB 1.357 70.205 68.868 -0.033 0.000 0.933 88 T HN 1.346 nan 8.240 nan 0.000 0.442 89 A N 3.492 126.336 122.820 0.041 0.000 2.274 89 A HA 0.617 4.937 4.320 -0.000 0.000 0.309 89 A C 0.334 177.933 177.584 0.025 0.000 1.226 89 A CA -0.909 51.161 52.037 0.055 0.000 0.853 89 A CB 0.237 19.325 19.000 0.147 0.000 1.146 89 A HN 0.874 nan 8.150 nan 0.000 0.518 90 D N 1.760 122.167 120.400 0.012 0.000 2.414 90 D HA 0.043 4.683 4.640 -0.000 0.000 0.259 90 D C 1.134 177.441 176.300 0.011 0.000 1.269 90 D CA -0.130 53.873 54.000 0.005 0.000 1.028 90 D CB 0.402 41.202 40.800 -0.000 0.000 1.093 90 D HN 0.550 nan 8.370 nan 0.000 0.545 91 K N -0.942 119.462 120.400 0.006 0.000 2.360 91 K HA -0.178 4.142 4.320 -0.000 0.000 0.201 91 K C 0.030 176.635 176.600 0.009 0.000 1.046 91 K CA 1.533 57.825 56.287 0.008 0.000 0.940 91 K CB -0.337 32.166 32.500 0.004 0.000 0.748 91 K HN 0.282 nan 8.250 nan 0.000 0.465 92 D N 0.063 120.467 120.400 0.008 0.000 2.340 92 D HA 0.137 4.777 4.640 -0.000 0.000 0.217 92 D C 0.595 176.900 176.300 0.008 0.000 1.081 92 D CA 0.619 54.623 54.000 0.006 0.000 0.842 92 D CB 0.883 41.684 40.800 0.003 0.000 0.934 92 D HN 0.447 nan 8.370 nan 0.000 0.511 93 G N 0.197 109.006 108.800 0.016 0.000 2.148 93 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 93 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 93 G C 0.225 175.129 174.900 0.007 0.000 0.981 93 G CA 0.073 45.185 45.100 0.020 0.000 0.670 93 G HN 0.300 nan 8.290 nan 0.000 0.528 94 V N 0.713 120.629 119.914 0.003 0.000 2.394 94 V HA 0.758 4.878 4.120 -0.000 0.000 0.282 94 V C 0.570 176.656 176.094 -0.013 0.000 1.031 94 V CA -0.110 62.184 62.300 -0.009 0.000 0.881 94 V CB 1.630 33.448 31.823 -0.009 0.000 0.982 94 V HN 1.124 nan 8.190 nan 0.000 0.451 95 A N 3.739 126.541 122.820 -0.030 0.000 2.267 95 A HA 0.613 4.933 4.320 -0.000 0.000 0.315 95 A C -0.551 176.990 177.584 -0.072 0.000 1.297 95 A CA -0.655 51.352 52.037 -0.051 0.000 0.865 95 A CB 0.224 19.181 19.000 -0.070 0.000 1.165 95 A HN 0.747 nan 8.150 nan 0.000 0.513 96 D N 2.398 122.765 120.400 -0.056 0.000 2.339 96 D HA 0.353 4.992 4.640 -0.000 0.000 0.241 96 D C -0.134 176.128 176.300 -0.064 0.000 1.183 96 D CA 0.244 54.218 54.000 -0.044 0.000 0.859 96 D CB 1.582 42.370 40.800 -0.020 0.000 1.067 96 D HN 0.185 nan 8.370 nan 0.000 0.484 97 V N 1.759 121.627 119.914 -0.077 0.000 2.439 97 V HA 0.492 4.612 4.120 -0.000 0.000 0.282 97 V C 0.453 176.559 176.094 0.021 0.000 1.039 97 V CA -0.330 61.912 62.300 -0.097 0.000 0.913 97 V CB 1.593 33.292 31.823 -0.207 0.000 0.983 97 V HN 0.554 nan 8.190 nan 0.000 0.460 98 S N 5.884 121.600 115.700 0.027 0.000 2.357 98 S HA 0.584 5.054 4.470 -0.000 0.000 0.209 98 S C -0.948 173.691 174.600 0.065 0.000 0.981 98 S CA -0.585 57.664 58.200 0.082 0.000 1.106 98 S CB 0.137 63.363 63.200 0.043 0.000 1.266 98 S HN 0.772 nan 8.310 nan 0.000 0.410 99 I N 0.130 120.762 120.570 0.103 0.000 3.279 99 I HA 0.812 4.982 4.170 -0.000 0.000 0.315 99 I C -1.178 175.014 176.117 0.125 0.000 1.187 99 I CA -1.011 60.347 61.300 0.097 0.000 0.953 99 I CB 2.283 40.346 38.000 0.106 0.000 1.279 99 I HN 0.482 nan 8.210 nan 0.000 0.465 100 E N 1.554 121.819 120.200 0.108 0.000 2.278 100 E HA 0.318 4.668 4.350 -0.000 0.000 0.272 100 E C -2.056 174.609 176.600 0.109 0.000 0.890 100 E CA -0.559 55.910 56.400 0.116 0.000 0.770 100 E CB 1.815 31.566 29.700 0.085 0.000 1.212 100 E HN 0.711 nan 8.360 nan 0.000 0.415 101 D N 2.218 122.695 120.400 0.129 0.000 2.646 101 D HA 0.264 4.904 4.640 -0.000 0.000 0.245 101 D C -0.279 176.087 176.300 0.110 0.000 1.099 101 D CA -0.478 53.591 54.000 0.115 0.000 0.849 101 D CB 2.197 43.077 40.800 0.133 0.000 1.448 101 D HN 0.385 nan 8.370 nan 0.000 0.489 102 S N 1.522 117.275 115.700 0.089 0.000 2.503 102 S HA 0.024 4.494 4.470 -0.000 0.000 0.215 102 S C 1.836 176.496 174.600 0.100 0.000 1.003 102 S CA -0.096 58.155 58.200 0.086 0.000 0.910 102 S CB 0.586 63.824 63.200 0.065 0.000 0.790 102 S HN 0.438 nan 8.310 nan 0.000 0.514 103 V N 2.968 122.942 119.914 0.099 0.000 2.446 103 V HA 0.096 4.216 4.120 -0.000 0.000 0.244 103 V C 1.238 177.423 176.094 0.151 0.000 1.039 103 V CA 0.635 63.005 62.300 0.116 0.000 1.045 103 V CB -0.705 31.145 31.823 0.046 0.000 0.681 103 V HN 0.556 nan 8.190 nan 0.000 0.459 104 I N -1.144 119.501 120.570 0.125 0.000 3.004 104 I HA 0.508 4.678 4.170 -0.000 0.000 0.287 104 I C 0.108 176.317 176.117 0.155 0.000 1.144 104 I CA 0.447 61.832 61.300 0.142 0.000 1.353 104 I CB 0.923 39.003 38.000 0.133 0.000 1.417 104 I HN 0.133 nan 8.210 nan 0.000 0.602 105 S N 2.672 118.458 115.700 0.143 0.000 2.588 105 S HA 0.523 4.993 4.470 -0.000 0.000 0.269 105 S C -0.289 174.345 174.600 0.056 0.000 1.157 105 S CA -0.879 57.388 58.200 0.112 0.000 0.824 105 S CB 1.536 64.811 63.200 0.126 0.000 1.126 105 S HN 0.694 nan 8.310 nan 0.000 0.464 106 L N 2.699 123.945 121.223 0.039 0.000 2.791 106 L HA 0.410 4.750 4.340 -0.000 0.000 0.239 106 L C 0.102 176.974 176.870 0.004 0.000 1.203 106 L CA -0.128 54.709 54.840 -0.005 0.000 1.002 106 L CB -0.282 41.780 42.059 0.006 0.000 1.295 106 L HN 0.686 nan 8.230 nan 0.000 0.504 107 S N -1.850 113.865 115.700 0.026 0.000 2.597 107 S HA 0.754 5.224 4.470 -0.000 0.000 0.274 107 S C -0.271 174.354 174.600 0.042 0.000 1.132 107 S CA -0.207 58.008 58.200 0.025 0.000 0.835 107 S CB 1.780 64.993 63.200 0.021 0.000 1.092 107 S HN 0.423 nan 8.310 nan 0.000 0.457 108 G N 1.470 110.290 108.800 0.035 0.000 2.698 108 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.225 108 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.225 108 G C -0.230 174.716 174.900 0.078 0.000 1.345 108 G CA 0.362 45.482 45.100 0.034 0.000 0.871 108 G HN 0.826 nan 8.290 nan 0.000 0.540 109 D N -0.343 120.098 120.400 0.068 0.000 2.263 109 D HA -0.012 4.628 4.640 -0.000 0.000 0.208 109 D C 1.665 178.183 176.300 0.363 0.000 0.971 109 D CA 1.464 55.557 54.000 0.156 0.000 0.867 109 D CB -0.163 40.693 40.800 0.092 0.000 0.929 109 D HN 0.630 nan 8.370 nan 0.000 0.492 110 H N -0.805 118.346 119.070 0.134 0.000 2.519 110 H HA 0.205 4.761 4.556 -0.000 0.000 0.289 110 H C 0.401 175.883 175.328 0.258 0.000 1.040 110 H CA -0.494 55.677 56.048 0.205 0.000 1.165 110 H CB 0.547 30.360 29.762 0.085 0.000 1.462 110 H HN -0.105 nan 8.280 nan 0.000 0.555 111 S N 1.588 117.445 115.700 0.262 0.000 2.549 111 S HA 0.028 4.498 4.470 -0.000 0.000 0.283 111 S C 1.411 175.988 174.600 -0.038 0.000 1.320 111 S CA -0.568 57.686 58.200 0.089 0.000 1.058 111 S CB 0.229 63.444 63.200 0.024 0.000 0.882 111 S HN 0.530 nan 8.310 nan 0.000 0.498 112 I N 2.993 123.488 120.570 -0.124 0.000 3.956 112 I HA 0.365 4.535 4.170 -0.000 0.000 0.333 112 I C -0.158 175.775 176.117 -0.308 0.000 1.302 112 I CA -0.538 60.593 61.300 -0.282 0.000 1.122 112 I CB -0.007 37.837 38.000 -0.260 0.000 1.013 112 I HN 0.374 nan 8.210 nan 0.000 0.405 113 I N 3.778 124.210 120.570 -0.229 0.000 2.683 113 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 113 I C 1.566 177.578 176.117 -0.174 0.000 1.175 113 I CA 1.362 62.547 61.300 -0.191 0.000 1.429 113 I CB -0.268 37.659 38.000 -0.121 0.000 1.371 113 I HN 0.610 nan 8.210 nan 0.000 0.569 114 G N 6.077 114.786 108.800 -0.151 0.000 2.179 114 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 114 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 114 G C 0.606 175.428 174.900 -0.130 0.000 0.977 114 G CA -0.056 44.975 45.100 -0.115 0.000 0.641 114 G HN 0.592 nan 8.290 nan 0.000 0.533 115 R N -0.585 119.798 120.500 -0.195 0.000 2.843 115 R HA 0.712 5.052 4.340 -0.000 0.000 0.232 115 R C -0.431 175.789 176.300 -0.133 0.000 1.305 115 R CA -0.256 55.722 56.100 -0.204 0.000 1.096 115 R CB 0.727 30.799 30.300 -0.380 0.000 1.455 115 R HN 0.119 nan 8.270 nan 0.000 0.520 116 T N 1.635 116.138 114.554 -0.084 0.000 2.792 116 T HA 0.293 4.643 4.350 -0.000 0.000 0.280 116 T C -0.937 173.739 174.700 -0.039 0.000 0.990 116 T CA -0.626 61.444 62.100 -0.051 0.000 0.960 116 T CB 1.166 70.017 68.868 -0.029 0.000 0.939 116 T HN 0.154 nan 8.240 nan 0.000 0.439 117 L N 5.121 126.311 121.223 -0.055 0.000 2.305 117 L HA 0.654 4.994 4.340 -0.000 0.000 0.281 117 L C -0.924 175.895 176.870 -0.085 0.000 1.085 117 L CA -0.055 54.740 54.840 -0.075 0.000 0.813 117 L CB 0.657 42.702 42.059 -0.024 0.000 1.157 117 L HN 0.438 nan 8.230 nan 0.000 0.436 118 V N 5.780 125.636 119.914 -0.097 0.000 2.588 118 V HA 0.475 4.595 4.120 -0.000 0.000 0.304 118 V C -0.607 175.472 176.094 -0.025 0.000 1.042 118 V CA -0.783 61.443 62.300 -0.123 0.000 0.877 118 V CB 1.904 33.549 31.823 -0.296 0.000 0.996 118 V HN 0.574 nan 8.190 nan 0.000 0.425 119 V N 4.958 124.863 119.914 -0.014 0.000 2.435 119 V HA 0.572 4.692 4.120 -0.000 0.000 0.290 119 V C -0.285 175.783 176.094 -0.044 0.000 1.030 119 V CA -0.175 62.199 62.300 0.123 0.000 0.881 119 V CB 1.285 33.183 31.823 0.125 0.000 0.983 119 V HN 0.907 nan 8.190 nan 0.000 0.445 120 H N 3.535 122.695 119.070 0.150 0.000 2.570 120 H HA 0.319 4.875 4.556 -0.000 0.000 0.342 120 H C 0.631 176.060 175.328 0.168 0.000 1.245 120 H CA 0.029 56.175 56.048 0.164 0.000 1.318 120 H CB 1.961 31.870 29.762 0.245 0.000 1.694 120 H HN 0.828 nan 8.280 nan 0.000 0.592 121 E N 1.146 121.543 120.200 0.329 0.000 2.016 121 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 121 E C -0.163 176.665 176.600 0.380 0.000 0.985 121 E CA 0.958 57.522 56.400 0.274 0.000 0.802 121 E CB 0.348 30.163 29.700 0.190 0.000 0.762 121 E HN 0.405 nan 8.360 nan 0.000 0.448 122 K N -0.223 120.340 120.400 0.273 0.000 2.267 122 K HA 0.522 4.842 4.320 -0.000 0.000 0.236 122 K C -0.570 176.105 176.600 0.124 0.000 1.030 122 K CA -0.501 55.879 56.287 0.154 0.000 0.930 122 K CB 1.415 33.974 32.500 0.098 0.000 1.182 122 K HN 0.092 nan 8.250 nan 0.000 0.474 123 A N 0.989 123.829 122.820 0.033 0.000 2.340 123 A HA 0.093 4.413 4.320 -0.000 0.000 0.268 123 A C -0.576 177.051 177.584 0.072 0.000 1.100 123 A CA -0.216 51.837 52.037 0.026 0.000 0.803 123 A CB 0.352 19.341 19.000 -0.019 0.000 1.043 123 A HN 0.656 nan 8.150 nan 0.000 0.488 124 D N 0.967 121.430 120.400 0.106 0.000 2.295 124 D HA 0.199 4.838 4.640 -0.000 0.000 0.248 124 D C 0.059 176.440 176.300 0.135 0.000 1.154 124 D CA -0.298 53.802 54.000 0.167 0.000 0.857 124 D CB 1.034 42.006 40.800 0.286 0.000 1.117 124 D HN 0.492 nan 8.370 nan 0.000 0.468 125 D N 4.044 124.517 120.400 0.122 0.000 2.332 125 D HA -0.060 4.580 4.640 -0.000 0.000 0.244 125 D C 1.113 177.470 176.300 0.095 0.000 1.136 125 D CA -0.180 53.871 54.000 0.086 0.000 0.884 125 D CB -0.686 40.151 40.800 0.061 0.000 0.906 125 D HN 0.565 nan 8.370 nan 0.000 0.520 126 L N -1.192 120.116 121.223 0.141 0.000 3.976 126 L HA -0.261 4.079 4.340 -0.000 0.000 0.418 126 L C 1.284 178.152 176.870 -0.004 0.000 1.177 126 L CA 0.341 55.210 54.840 0.048 0.000 0.968 126 L CB -2.233 39.827 42.059 0.002 0.000 1.933 126 L HN 0.461 nan 8.230 nan 0.000 0.976 127 G N -0.679 108.214 108.800 0.154 0.000 2.176 127 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 127 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 127 G C 0.576 175.496 174.900 0.034 0.000 1.024 127 G CA 0.589 45.760 45.100 0.118 0.000 0.755 127 G HN 0.377 nan 8.290 nan 0.000 0.507 128 K N -0.058 120.361 120.400 0.033 0.000 2.478 128 K HA 0.313 4.633 4.320 -0.000 0.000 0.205 128 K C 2.028 178.639 176.600 0.018 0.000 1.033 128 K CA 0.363 56.659 56.287 0.014 0.000 1.091 128 K CB 0.486 32.989 32.500 0.006 0.000 0.844 128 K HN 0.360 nan 8.250 nan 0.000 0.507 129 G N 1.068 109.884 108.800 0.026 0.000 2.448 129 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.219 129 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.219 129 G C 1.124 176.031 174.900 0.012 0.000 1.127 129 G CA 1.025 46.137 45.100 0.020 0.000 0.766 129 G HN 0.432 nan 8.290 nan 0.000 0.552 130 G N -0.464 108.342 108.800 0.010 0.000 2.195 130 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 130 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 130 G C 0.184 175.087 174.900 0.005 0.000 0.984 130 G CA 0.533 45.637 45.100 0.006 0.000 0.633 130 G HN 1.132 nan 8.290 nan 0.000 0.525 131 N N -0.434 118.270 118.700 0.006 0.000 2.384 131 N HA 0.558 5.298 4.740 -0.000 0.000 0.301 131 N C 0.662 176.172 175.510 0.001 0.000 1.133 131 N CA -0.135 52.916 53.050 0.003 0.000 0.853 131 N CB 1.396 39.885 38.487 0.002 0.000 1.241 131 N HN 0.122 nan 8.380 nan 0.000 0.502 132 E N -0.317 119.882 120.200 -0.002 0.000 2.209 132 E HA -0.309 4.041 4.350 -0.000 0.000 0.196 132 E C 0.892 177.485 176.600 -0.011 0.000 0.993 132 E CA 1.148 57.546 56.400 -0.004 0.000 0.819 132 E CB 0.148 29.845 29.700 -0.005 0.000 0.745 132 E HN 0.735 nan 8.360 nan 0.000 0.477 133 E N 0.051 120.242 120.200 -0.016 0.000 2.152 133 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 133 E C 1.865 178.439 176.600 -0.042 0.000 0.983 133 E CA 1.117 57.498 56.400 -0.032 0.000 0.818 133 E CB -0.297 29.387 29.700 -0.027 0.000 0.758 133 E HN 0.114 nan 8.360 nan 0.000 0.467 134 S N -0.889 114.803 115.700 -0.014 0.000 2.423 134 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 134 S C 1.753 176.380 174.600 0.046 0.000 1.014 134 S CA 1.662 59.869 58.200 0.011 0.000 0.965 134 S CB -0.568 62.650 63.200 0.030 0.000 0.785 134 S HN 0.557 nan 8.310 nan 0.000 0.495 135 T N -1.924 112.647 114.554 0.028 0.000 3.219 135 T HA 0.322 4.672 4.350 -0.000 0.000 0.249 135 T C 1.088 175.825 174.700 0.061 0.000 1.099 135 T CA 0.044 62.173 62.100 0.048 0.000 0.988 135 T CB 0.046 68.927 68.868 0.022 0.000 0.999 135 T HN 0.370 nan 8.240 nan 0.000 0.550 136 K N 0.388 120.782 120.400 -0.010 0.000 2.485 136 K HA 0.128 4.448 4.320 -0.000 0.000 0.200 136 K C 2.120 178.522 176.600 -0.330 0.000 1.344 136 K CA 0.912 57.168 56.287 -0.052 0.000 0.948 136 K CB 0.559 33.006 32.500 -0.088 0.000 1.454 136 K HN 0.364 nan 8.250 nan 0.000 0.502 137 T N -3.049 111.254 114.554 -0.418 0.000 2.959 137 T HA 0.208 4.558 4.350 -0.000 0.000 0.254 137 T C 1.291 175.634 174.700 -0.595 0.000 1.003 137 T CA 0.636 62.383 62.100 -0.589 0.000 0.950 137 T CB 0.970 69.640 68.868 -0.330 0.000 1.090 137 T HN 0.303 nan 8.240 nan 0.000 0.503 138 G N 2.828 111.398 108.800 -0.383 0.000 2.160 138 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.251 138 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.251 138 G C 0.287 175.163 174.900 -0.040 0.000 1.008 138 G CA 0.059 45.102 45.100 -0.095 0.000 0.724 138 G HN 0.675 nan 8.290 nan 0.000 0.514 139 N N -2.237 116.418 118.700 -0.075 0.000 2.727 139 N HA -0.282 4.458 4.740 -0.000 0.000 0.249 139 N C 1.427 176.930 175.510 -0.012 0.000 1.048 139 N CA 1.463 54.494 53.050 -0.031 0.000 0.714 139 N CB -1.370 37.117 38.487 -0.001 0.000 0.959 139 N HN 1.544 nan 8.380 nan 0.000 0.544 140 A N -0.307 122.477 122.820 -0.060 0.000 2.168 140 A HA 0.392 4.712 4.320 -0.000 0.000 0.215 140 A C 1.587 179.207 177.584 0.060 0.000 1.152 140 A CA 1.744 53.757 52.037 -0.040 0.000 0.716 140 A CB -0.185 18.674 19.000 -0.236 0.000 0.794 140 A HN 1.296 nan 8.150 nan 0.000 0.465 141 G N -0.744 108.099 108.800 0.073 0.000 2.568 141 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.222 141 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.222 141 G C 0.282 175.349 174.900 0.279 0.000 1.321 141 G CA 0.193 45.387 45.100 0.155 0.000 0.893 141 G HN 1.677 nan 8.290 nan 0.000 0.569 142 S N -0.403 115.433 115.700 0.227 0.000 2.600 142 S HA 0.601 5.071 4.470 -0.000 0.000 0.265 142 S C 0.439 175.147 174.600 0.180 0.000 1.325 142 S CA 0.162 58.475 58.200 0.189 0.000 1.002 142 S CB 1.034 64.293 63.200 0.098 0.000 0.921 142 S HN 0.820 nan 8.310 nan 0.000 0.554 143 R N 1.446 121.956 120.500 0.016 0.000 2.205 143 R HA 0.325 4.665 4.340 -0.000 0.000 0.342 143 R C 0.562 176.793 176.300 -0.115 0.000 1.058 143 R CA -0.293 55.690 56.100 -0.195 0.000 0.904 143 R CB 0.243 30.406 30.300 -0.228 0.000 1.089 143 R HN 0.632 nan 8.270 nan 0.000 0.471 144 L N 1.379 122.536 121.223 -0.109 0.000 2.131 144 L HA 0.113 4.453 4.340 -0.000 0.000 0.206 144 L C 0.894 177.716 176.870 -0.080 0.000 1.087 144 L CA 0.788 55.583 54.840 -0.076 0.000 0.767 144 L CB -0.039 41.969 42.059 -0.085 0.000 0.917 144 L HN 0.613 nan 8.230 nan 0.000 0.441 145 A N -1.183 121.580 122.820 -0.096 0.000 2.604 145 A HA 0.608 4.928 4.320 -0.000 0.000 0.295 145 A C -1.091 176.444 177.584 -0.082 0.000 1.067 145 A CA -0.585 51.408 52.037 -0.072 0.000 0.683 145 A CB 1.280 20.251 19.000 -0.049 0.000 1.281 145 A HN 0.258 nan 8.150 nan 0.000 0.407 146 c N -0.948 117.612 118.600 -0.066 0.000 3.318 146 c HA 1.057 5.627 4.570 -0.000 0.000 0.322 146 c C 0.046 174.112 174.090 -0.039 0.000 1.398 146 c CA -0.182 56.105 56.329 -0.070 0.000 1.339 146 c CB 1.224 43.666 42.510 -0.114 0.000 1.668 146 c HN 2.433 nan 8.230 nan 0.000 0.462 147 G N 0.095 108.875 108.800 -0.033 0.000 2.752 147 G HA2 0.575 4.535 3.960 -0.000 0.000 0.298 147 G HA3 0.575 4.535 3.960 -0.000 0.000 0.298 147 G C -1.453 173.433 174.900 -0.024 0.000 1.434 147 G CA -0.436 44.653 45.100 -0.019 0.000 1.004 147 G HN 1.233 nan 8.290 nan 0.000 0.560 148 V N 2.640 122.538 119.914 -0.028 0.000 2.572 148 V HA 0.183 4.303 4.120 -0.000 0.000 0.291 148 V C 0.802 176.866 176.094 -0.049 0.000 1.039 148 V CA -0.042 62.232 62.300 -0.042 0.000 1.055 148 V CB 0.977 32.779 31.823 -0.036 0.000 0.969 148 V HN 0.548 nan 8.190 nan 0.000 0.482 149 I N 4.602 125.117 120.570 -0.092 0.000 2.396 149 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 149 I C 0.969 177.018 176.117 -0.115 0.000 1.056 149 I CA 0.518 61.740 61.300 -0.130 0.000 1.365 149 I CB 0.675 38.495 38.000 -0.300 0.000 1.407 149 I HN 0.737 nan 8.210 nan 0.000 0.509 150 G N 6.597 115.356 108.800 -0.069 0.000 2.454 150 G HA2 0.653 4.613 3.960 -0.000 0.000 0.329 150 G HA3 0.653 4.613 3.960 -0.000 0.000 0.329 150 G C -0.405 174.469 174.900 -0.043 0.000 1.177 150 G CA -0.822 44.246 45.100 -0.053 0.000 0.951 150 G HN 0.485 nan 8.290 nan 0.000 0.485 151 I N 1.106 121.654 120.570 -0.036 0.000 2.683 151 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 151 I C 0.912 177.028 176.117 -0.001 0.000 1.175 151 I CA 0.199 61.487 61.300 -0.020 0.000 1.429 151 I CB 0.960 38.950 38.000 -0.015 0.000 1.371 151 I HN 0.487 nan 8.210 nan 0.000 0.569 152 A N 6.168 128.996 122.820 0.014 0.000 2.354 152 A HA 0.475 4.795 4.320 -0.000 0.000 0.321 152 A C -0.291 177.313 177.584 0.032 0.000 1.125 152 A CA -0.610 51.441 52.037 0.024 0.000 0.799 152 A CB 1.409 20.428 19.000 0.032 0.000 1.293 152 A HN 0.743 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.036 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481