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 3d30_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAYDDLHEGY ATYTGSGYSG GAFLLDPIPS DMEITAINPA DLNYGGVKAA DATA SEQUENCE LAGSYLEVEG PKGKTTVYVT DLYPEGARGA LDLSPNAFRK IGNMKDGKIN DATA SEQUENCE IKWRVVKAPI TGNFTYRIKE GSSRWWAAIQ VRNHKYPVMK MEYEKDGKWI DATA SEQUENCE NMEKMDYNHF VSTNLGTGSL KVRMTDIRGK VVKDTIPKLP ESGTSKAYTV DATA SEQUENCE PGHVQFPE 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 0.000 176.340 176.300 0.068 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 A N 0.220 123.078 122.820 0.064 0.000 2.454 2 A HA 0.594 4.913 4.320 -0.001 0.000 0.302 2 A C -0.040 177.598 177.584 0.089 0.000 1.079 2 A CA -0.230 51.865 52.037 0.097 0.000 0.731 2 A CB 0.303 19.296 19.000 -0.011 0.000 1.299 2 A HN 0.599 nan 8.150 nan 0.000 0.413 3 Y N 0.810 121.131 120.300 0.035 0.000 2.274 3 Y HA -0.131 4.418 4.550 -0.001 0.000 0.290 3 Y C 1.023 176.868 175.900 -0.092 0.000 1.145 3 Y CA 1.879 59.843 58.100 -0.227 0.000 1.203 3 Y CB -0.135 38.111 38.460 -0.357 0.000 0.984 3 Y HN 0.506 nan 8.280 nan 0.000 0.533 4 D N -1.042 118.799 120.400 -0.932 0.000 2.388 4 D HA 0.061 4.701 4.640 -0.001 0.000 0.221 4 D C -0.561 175.542 176.300 -0.327 0.000 1.133 4 D CA -0.284 53.290 54.000 -0.710 0.000 0.831 4 D CB -0.617 39.590 40.800 -0.989 0.000 0.962 4 D HN 0.229 nan 8.370 nan 0.000 0.502 5 D N 0.704 120.943 120.400 -0.268 0.000 2.382 5 D HA 0.097 4.736 4.640 -0.001 0.000 0.240 5 D C 0.056 176.180 176.300 -0.294 0.000 1.146 5 D CA -0.390 53.458 54.000 -0.255 0.000 0.897 5 D CB 0.988 41.626 40.800 -0.270 0.000 1.197 5 D HN 0.061 nan 8.370 nan 0.000 0.432 6 L N 3.081 124.148 121.223 -0.260 0.000 2.367 6 L HA 0.101 4.441 4.340 -0.001 0.000 0.275 6 L C -0.033 176.583 176.870 -0.423 0.000 1.129 6 L CA 0.222 54.914 54.840 -0.247 0.000 0.839 6 L CB 0.280 42.247 42.059 -0.153 0.000 1.133 6 L HN 0.305 nan 8.230 nan 0.000 0.453 7 H N 4.314 123.005 119.070 -0.632 0.000 2.458 7 H HA 0.359 4.914 4.556 -0.001 0.000 0.330 7 H C -0.802 174.220 175.328 -0.510 0.000 1.111 7 H CA -0.743 54.856 56.048 -0.748 0.000 1.245 7 H CB 1.415 30.249 29.762 -1.546 0.000 1.456 7 H HN 0.577 nan 8.280 nan 0.000 0.488 8 E N 1.318 121.430 120.200 -0.145 0.000 2.179 8 E HA 0.503 4.853 4.350 -0.001 0.000 0.275 8 E C -0.097 176.547 176.600 0.072 0.000 0.945 8 E CA -0.685 55.703 56.400 -0.021 0.000 0.792 8 E CB 2.248 31.943 29.700 -0.007 0.000 1.125 8 E HN 0.830 nan 8.360 nan 0.000 0.397 9 G N 1.650 110.546 108.800 0.160 0.000 2.588 9 G HA2 0.349 4.308 3.960 -0.001 0.000 0.281 9 G HA3 0.349 4.308 3.960 -0.001 0.000 0.281 9 G C -1.923 173.123 174.900 0.243 0.000 1.223 9 G CA -0.613 44.596 45.100 0.182 0.000 0.871 9 G HN 0.452 nan 8.290 nan 0.000 0.492 10 Y N -1.189 119.236 120.300 0.209 0.000 2.576 10 Y HA 0.894 5.444 4.550 -0.001 0.000 0.346 10 Y C -0.273 175.754 175.900 0.213 0.000 1.018 10 Y CA -1.780 56.430 58.100 0.184 0.000 1.050 10 Y CB 1.662 40.216 38.460 0.157 0.000 1.280 10 Y HN 1.109 nan 8.280 nan 0.000 0.474 11 A N 1.677 124.794 122.820 0.496 0.000 2.393 11 A HA 0.797 5.116 4.320 -0.001 0.000 0.306 11 A C -0.351 177.609 177.584 0.627 0.000 1.050 11 A CA -0.213 52.092 52.037 0.447 0.000 0.724 11 A CB 1.014 20.170 19.000 0.259 0.000 1.248 11 A HN 1.141 nan 8.150 nan 0.000 0.424 12 T N -1.034 113.803 114.554 0.471 0.000 2.844 12 T HA 0.826 5.176 4.350 -0.001 0.000 0.274 12 T C -0.321 174.467 174.700 0.147 0.000 0.991 12 T CA -0.403 61.828 62.100 0.218 0.000 0.983 12 T CB 0.812 69.676 68.868 -0.006 0.000 1.310 12 T HN 1.158 nan 8.240 nan 0.000 0.596 13 Y N -2.042 118.117 120.300 -0.235 0.000 2.605 13 Y HA 0.855 5.405 4.550 -0.001 0.000 0.343 13 Y C -0.219 175.570 175.900 -0.185 0.000 1.036 13 Y CA -1.108 56.861 58.100 -0.217 0.000 1.065 13 Y CB 1.756 39.963 38.460 -0.421 0.000 1.288 13 Y HN 0.926 nan 8.280 nan 0.000 0.481 14 T N -0.516 114.053 114.554 0.024 0.000 2.840 14 T HA 0.477 4.826 4.350 -0.001 0.000 0.317 14 T C 0.232 174.968 174.700 0.060 0.000 1.401 14 T CA -0.178 61.901 62.100 -0.035 0.000 1.028 14 T CB 1.273 70.060 68.868 -0.135 0.000 1.317 14 T HN 1.155 nan 8.240 nan 0.000 0.495 15 G N 1.332 110.165 108.800 0.056 0.000 3.088 15 G HA2 0.285 4.244 3.960 -0.001 0.000 0.217 15 G HA3 0.285 4.244 3.960 -0.001 0.000 0.217 15 G C 0.697 175.675 174.900 0.130 0.000 1.159 15 G CA 0.453 45.623 45.100 0.116 0.000 0.760 15 G HN 0.976 nan 8.290 nan 0.000 0.550 16 S N -1.226 114.496 115.700 0.037 0.000 2.634 16 S HA 0.532 5.001 4.470 -0.001 0.000 0.261 16 S C 1.435 176.017 174.600 -0.030 0.000 1.271 16 S CA 0.590 58.793 58.200 0.006 0.000 0.985 16 S CB 1.395 64.564 63.200 -0.052 0.000 0.968 16 S HN 1.343 nan 8.310 nan 0.000 0.568 17 G N -0.243 108.514 108.800 -0.072 0.000 2.258 17 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.233 17 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.233 17 G C 0.566 175.351 174.900 -0.191 0.000 1.006 17 G CA 0.420 45.410 45.100 -0.183 0.000 0.620 17 G HN 0.729 nan 8.290 nan 0.000 0.511 18 Y N 1.167 121.442 120.300 -0.043 0.000 2.314 18 Y HA 0.425 4.974 4.550 -0.001 0.000 0.293 18 Y C 1.908 177.803 175.900 -0.009 0.000 1.129 18 Y CA 1.724 59.815 58.100 -0.014 0.000 1.201 18 Y CB 0.330 38.788 38.460 -0.002 0.000 0.999 18 Y HN 0.350 nan 8.280 nan 0.000 0.541 19 S N -1.574 114.202 115.700 0.127 0.000 2.547 19 S HA 0.499 4.968 4.470 -0.001 0.000 0.281 19 S C 0.365 174.978 174.600 0.020 0.000 1.118 19 S CA -0.199 58.042 58.200 0.069 0.000 0.947 19 S CB 1.245 64.486 63.200 0.069 0.000 1.053 19 S HN 0.620 nan 8.310 nan 0.000 0.482 20 G N 2.700 111.504 108.800 0.007 0.000 2.148 20 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.254 20 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.254 20 G C 0.654 175.520 174.900 -0.056 0.000 0.981 20 G CA 0.128 45.219 45.100 -0.015 0.000 0.670 20 G HN 1.304 nan 8.290 nan 0.000 0.528 21 G N -0.715 108.031 108.800 -0.090 0.000 2.614 21 G HA2 0.569 4.528 3.960 -0.001 0.000 0.239 21 G HA3 0.569 4.528 3.960 -0.001 0.000 0.239 21 G C 1.322 176.102 174.900 -0.199 0.000 1.240 21 G CA 0.686 45.669 45.100 -0.194 0.000 0.842 21 G HN 1.367 nan 8.290 nan 0.000 0.584 22 A N 0.905 123.515 122.820 -0.349 0.000 2.070 22 A HA 0.037 4.356 4.320 -0.001 0.000 0.220 22 A C 1.594 179.189 177.584 0.018 0.000 1.159 22 A CA 1.107 53.012 52.037 -0.219 0.000 0.656 22 A CB -0.299 18.525 19.000 -0.292 0.000 0.800 22 A HN 0.524 nan 8.150 nan 0.000 0.453 23 F N -0.828 119.131 119.950 0.015 0.000 2.765 23 F HA 0.338 4.865 4.527 -0.001 0.000 0.302 23 F C 0.697 176.546 175.800 0.082 0.000 1.111 23 F CA -0.896 57.122 58.000 0.030 0.000 1.359 23 F CB -0.891 38.067 39.000 -0.069 0.000 1.097 23 F HN 0.041 nan 8.300 nan 0.000 0.577 24 L N 0.292 121.640 121.223 0.210 0.000 3.660 24 L HA -0.286 4.054 4.340 -0.001 0.000 0.440 24 L C 0.496 177.468 176.870 0.171 0.000 1.262 24 L CA 0.042 55.002 54.840 0.200 0.000 0.837 24 L CB -1.865 40.392 42.059 0.331 0.000 1.689 24 L HN 0.234 nan 8.230 nan 0.000 0.890 25 L N -0.873 120.418 121.223 0.114 0.000 2.628 25 L HA 0.171 4.510 4.340 -0.001 0.000 0.229 25 L C 0.756 177.694 176.870 0.113 0.000 1.137 25 L CA -0.274 54.630 54.840 0.106 0.000 0.909 25 L CB 0.018 42.110 42.059 0.056 0.000 1.137 25 L HN 0.276 nan 8.230 nan 0.000 0.470 26 D N 1.844 122.302 120.400 0.095 0.000 2.382 26 D HA 0.139 4.779 4.640 -0.001 0.000 0.240 26 D C -1.855 174.501 176.300 0.095 0.000 1.146 26 D CA -0.897 53.159 54.000 0.093 0.000 0.897 26 D CB 0.269 41.115 40.800 0.077 0.000 1.197 26 D HN -0.002 nan 8.370 nan 0.000 0.432 27 P HA 0.251 nan 4.420 nan 0.000 0.279 27 P C -0.671 176.701 177.300 0.119 0.000 1.239 27 P CA -0.415 62.741 63.100 0.094 0.000 0.789 27 P CB 0.886 32.632 31.700 0.076 0.000 0.933 28 I N 3.882 124.540 120.570 0.147 0.000 2.339 28 I HA 0.272 4.441 4.170 -0.001 0.000 0.290 28 I C -2.136 174.109 176.117 0.214 0.000 0.994 28 I CA -2.799 58.618 61.300 0.196 0.000 1.191 28 I CB 0.651 38.776 38.000 0.209 0.000 1.343 28 I HN 0.149 nan 8.210 nan 0.000 0.458 29 P HA 0.023 nan 4.420 nan 0.000 0.264 29 P C 1.017 178.424 177.300 0.178 0.000 1.183 29 P CA 0.136 63.315 63.100 0.131 0.000 0.763 29 P CB 0.539 32.294 31.700 0.092 0.000 0.807 30 S N 0.917 116.640 115.700 0.038 0.000 2.474 30 S HA -0.153 4.316 4.470 -0.001 0.000 0.235 30 S C 1.028 175.545 174.600 -0.138 0.000 0.997 30 S CA 1.166 59.264 58.200 -0.169 0.000 0.949 30 S CB -0.583 62.502 63.200 -0.191 0.000 0.766 30 S HN 0.578 nan 8.310 nan 0.000 0.517 31 D N -0.244 120.173 120.400 0.029 0.000 2.363 31 D HA 0.221 4.860 4.640 -0.001 0.000 0.214 31 D C 0.420 176.809 176.300 0.148 0.000 1.093 31 D CA -0.359 53.678 54.000 0.061 0.000 0.837 31 D CB -0.432 40.383 40.800 0.025 0.000 0.948 31 D HN 0.380 nan 8.370 nan 0.000 0.507 32 M N 1.078 120.823 119.600 0.242 0.000 2.248 32 M HA 0.078 4.558 4.480 -0.001 0.000 0.337 32 M C -0.177 176.260 176.300 0.228 0.000 1.121 32 M CA 0.164 55.593 55.300 0.215 0.000 1.155 32 M CB 0.838 33.564 32.600 0.211 0.000 1.514 32 M HN -0.141 nan 8.290 nan 0.000 0.452 33 E N 5.120 125.406 120.200 0.144 0.000 2.194 33 E HA 0.414 4.764 4.350 -0.001 0.000 0.284 33 E C -0.808 175.820 176.600 0.047 0.000 1.035 33 E CA -0.245 56.219 56.400 0.106 0.000 0.836 33 E CB 0.732 30.488 29.700 0.094 0.000 1.070 33 E HN 0.537 nan 8.360 nan 0.000 0.401 34 I N -0.984 119.556 120.570 -0.050 0.000 3.264 34 I HA 0.735 4.905 4.170 -0.001 0.000 0.315 34 I C -0.493 175.524 176.117 -0.167 0.000 1.154 34 I CA -0.751 60.457 61.300 -0.155 0.000 0.962 34 I CB 2.661 40.448 38.000 -0.355 0.000 1.265 34 I HN 0.290 nan 8.210 nan 0.000 0.463 35 T N 1.086 115.512 114.554 -0.212 0.000 2.868 35 T HA 0.760 5.110 4.350 -0.001 0.000 0.306 35 T C -1.296 173.268 174.700 -0.226 0.000 1.224 35 T CA -0.304 61.675 62.100 -0.202 0.000 1.012 35 T CB 1.678 70.426 68.868 -0.200 0.000 1.221 35 T HN 1.043 nan 8.240 nan 0.000 0.499 36 A N 3.018 125.708 122.820 -0.218 0.000 2.303 36 A HA 0.845 5.165 4.320 -0.001 0.000 0.317 36 A C -0.571 176.957 177.584 -0.094 0.000 1.149 36 A CA -0.715 51.214 52.037 -0.180 0.000 0.822 36 A CB 0.400 19.270 19.000 -0.217 0.000 1.131 36 A HN 0.883 nan 8.150 nan 0.000 0.493 37 I N 1.566 122.136 120.570 0.001 0.000 2.545 37 I HA 0.324 4.493 4.170 -0.001 0.000 0.292 37 I C -0.105 176.075 176.117 0.104 0.000 1.040 37 I CA -0.946 60.357 61.300 0.005 0.000 1.068 37 I CB 1.798 39.753 38.000 -0.076 0.000 1.251 37 I HN 0.961 nan 8.210 nan 0.000 0.424 38 N N 8.107 126.846 118.700 0.065 0.000 2.374 38 N HA 0.121 4.860 4.740 -0.001 0.000 0.241 38 N C -2.073 173.463 175.510 0.044 0.000 1.262 38 N CA -0.739 52.308 53.050 -0.004 0.000 0.880 38 N CB 0.272 38.705 38.487 -0.089 0.000 1.105 38 N HN 0.331 nan 8.380 nan 0.000 0.438 39 P HA -0.178 nan 4.420 nan 0.000 0.218 39 P C 0.814 178.153 177.300 0.065 0.000 1.149 39 P CA 1.518 64.653 63.100 0.059 0.000 0.817 39 P CB -0.102 31.621 31.700 0.038 0.000 0.785 40 A N 0.747 123.603 122.820 0.059 0.000 1.873 40 A HA -0.168 4.152 4.320 -0.001 0.000 0.215 40 A C 2.036 179.696 177.584 0.127 0.000 1.186 40 A CA 1.911 53.993 52.037 0.076 0.000 0.616 40 A CB -1.274 17.764 19.000 0.064 0.000 0.823 40 A HN 0.059 nan 8.150 nan 0.000 0.442 41 D N -0.390 120.110 120.400 0.167 0.000 2.178 41 D HA -0.105 4.534 4.640 -0.001 0.000 0.202 41 D C 1.828 178.255 176.300 0.213 0.000 0.974 41 D CA 1.064 55.217 54.000 0.255 0.000 0.841 41 D CB -0.392 40.610 40.800 0.337 0.000 0.953 41 D HN 0.337 nan 8.370 nan 0.000 0.478 42 L N 1.259 122.562 121.223 0.133 0.000 2.042 42 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 42 L C 0.649 177.566 176.870 0.078 0.000 1.076 42 L CA 1.596 56.486 54.840 0.082 0.000 0.749 42 L CB -0.430 41.683 42.059 0.089 0.000 0.893 42 L HN -0.105 nan 8.230 nan 0.000 0.432 43 N N -0.424 118.332 118.700 0.094 0.000 2.597 43 N HA -0.022 4.718 4.740 -0.001 0.000 0.269 43 N C -0.686 174.890 175.510 0.109 0.000 1.204 43 N CA -0.207 52.885 53.050 0.069 0.000 0.947 43 N CB -0.571 37.938 38.487 0.037 0.000 1.258 43 N HN 0.370 nan 8.380 nan 0.000 0.508 44 Y N 1.067 121.394 120.300 0.045 0.000 2.811 44 Y HA 0.111 4.660 4.550 -0.001 0.000 0.334 44 Y C 1.586 177.508 175.900 0.038 0.000 1.247 44 Y CA 1.194 59.333 58.100 0.066 0.000 1.526 44 Y CB 0.337 38.859 38.460 0.104 0.000 1.284 44 Y HN 0.530 nan 8.280 nan 0.000 0.586 45 G N 3.233 111.723 108.800 -0.517 0.000 2.168 45 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.257 45 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.257 45 G C 0.961 175.786 174.900 -0.124 0.000 0.997 45 G CA 0.731 45.621 45.100 -0.349 0.000 0.708 45 G HN 2.153 nan 8.290 nan 0.000 0.520 46 G N -2.686 106.060 108.800 -0.091 0.000 2.168 46 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.257 46 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.257 46 G C 0.378 175.270 174.900 -0.014 0.000 0.997 46 G CA 0.725 45.801 45.100 -0.041 0.000 0.708 46 G HN 1.678 nan 8.290 nan 0.000 0.520 47 V N 1.038 120.953 119.914 0.002 0.000 2.407 47 V HA 0.330 4.449 4.120 -0.001 0.000 0.278 47 V C 0.864 176.941 176.094 -0.029 0.000 1.037 47 V CA -0.791 61.509 62.300 0.000 0.000 0.900 47 V CB 1.525 33.367 31.823 0.032 0.000 0.983 47 V HN 0.327 nan 8.190 nan 0.000 0.459 48 K N 3.637 123.998 120.400 -0.066 0.000 2.401 48 K HA 0.401 4.721 4.320 -0.001 0.000 0.278 48 K C 1.003 177.503 176.600 -0.168 0.000 1.018 48 K CA 0.656 56.889 56.287 -0.090 0.000 0.981 48 K CB 0.532 32.976 32.500 -0.095 0.000 0.933 48 K HN 1.071 nan 8.250 nan 0.000 0.477 49 A N 2.045 124.765 122.820 -0.168 0.000 2.826 49 A HA -0.295 4.025 4.320 -0.001 0.000 0.274 49 A C 1.537 178.942 177.584 -0.298 0.000 1.443 49 A CA 1.108 52.947 52.037 -0.330 0.000 0.833 49 A CB -2.139 16.599 19.000 -0.435 0.000 1.023 49 A HN 0.942 nan 8.150 nan 0.000 0.600 50 A N -0.804 121.932 122.820 -0.139 0.000 1.903 50 A HA -0.059 4.260 4.320 -0.001 0.000 0.219 50 A C 1.770 179.310 177.584 -0.073 0.000 1.191 50 A CA 1.835 53.842 52.037 -0.050 0.000 0.638 50 A CB -0.343 18.718 19.000 0.101 0.000 0.823 50 A HN 1.129 nan 8.150 nan 0.000 0.451 51 L N -0.644 120.523 121.223 -0.094 0.000 2.611 51 L HA 0.219 4.558 4.340 -0.001 0.000 0.229 51 L C 1.089 177.836 176.870 -0.204 0.000 1.137 51 L CA -0.130 54.663 54.840 -0.079 0.000 0.901 51 L CB -0.514 41.541 42.059 -0.008 0.000 1.098 51 L HN 0.400 nan 8.230 nan 0.000 0.456 52 A N 0.106 122.658 122.820 -0.446 0.000 2.492 52 A HA 0.419 4.739 4.320 -0.001 0.000 0.254 52 A C 1.432 178.889 177.584 -0.212 0.000 1.091 52 A CA 0.697 52.311 52.037 -0.705 0.000 0.768 52 A CB -0.045 18.189 19.000 -1.277 0.000 1.028 52 A HN 0.576 nan 8.150 nan 0.000 0.498 53 G N 1.911 110.592 108.800 -0.198 0.000 2.155 53 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.257 53 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.257 53 G C 0.603 175.543 174.900 0.066 0.000 0.983 53 G CA 0.978 46.024 45.100 -0.089 0.000 0.676 53 G HN 2.113 nan 8.290 nan 0.000 0.528 54 S N -0.813 114.917 115.700 0.051 0.000 2.624 54 S HA 0.710 5.180 4.470 -0.001 0.000 0.263 54 S C -0.166 174.452 174.600 0.032 0.000 1.287 54 S CA -0.455 57.833 58.200 0.145 0.000 0.990 54 S CB 1.269 64.540 63.200 0.119 0.000 0.950 54 S HN 0.448 nan 8.310 nan 0.000 0.561 55 Y N -0.229 120.130 120.300 0.097 0.000 2.429 55 Y HA 0.639 5.189 4.550 -0.001 0.000 0.342 55 Y C -0.114 175.828 175.900 0.071 0.000 1.004 55 Y CA -1.088 57.060 58.100 0.082 0.000 1.075 55 Y CB 1.520 40.005 38.460 0.041 0.000 1.214 55 Y HN 0.548 nan 8.280 nan 0.000 0.455 56 L N 2.200 123.527 121.223 0.173 0.000 2.365 56 L HA 0.502 4.842 4.340 -0.001 0.000 0.273 56 L C -0.465 176.500 176.870 0.159 0.000 1.000 56 L CA -0.939 53.994 54.840 0.156 0.000 0.819 56 L CB 2.230 44.283 42.059 -0.010 0.000 1.284 56 L HN 0.589 nan 8.230 nan 0.000 0.418 57 E N 2.425 122.739 120.200 0.190 0.000 2.167 57 E HA 0.465 4.814 4.350 -0.001 0.000 0.284 57 E C -1.504 175.208 176.600 0.186 0.000 1.016 57 E CA -0.565 55.926 56.400 0.151 0.000 0.817 57 E CB 1.473 31.245 29.700 0.121 0.000 1.080 57 E HN 0.351 nan 8.360 nan 0.000 0.397 58 V N 4.946 124.941 119.914 0.134 0.000 2.409 58 V HA 0.271 4.391 4.120 -0.001 0.000 0.291 58 V C -0.267 175.881 176.094 0.089 0.000 1.020 58 V CA -0.764 61.624 62.300 0.146 0.000 0.848 58 V CB 1.473 33.335 31.823 0.064 0.000 0.990 58 V HN 0.738 nan 8.190 nan 0.000 0.430 59 E N 3.023 123.283 120.200 0.101 0.000 2.151 59 E HA 0.670 5.019 4.350 -0.001 0.000 0.275 59 E C -0.022 176.597 176.600 0.032 0.000 0.936 59 E CA -0.269 56.162 56.400 0.052 0.000 0.777 59 E CB 1.821 31.552 29.700 0.052 0.000 1.108 59 E HN 0.840 nan 8.360 nan 0.000 0.401 60 G N 3.299 112.090 108.800 -0.014 0.000 3.108 60 G HA2 0.337 4.297 3.960 -0.001 0.000 0.268 60 G HA3 0.337 4.297 3.960 -0.001 0.000 0.268 60 G C -2.051 172.832 174.900 -0.028 0.000 1.361 60 G CA -1.150 43.924 45.100 -0.044 0.000 1.047 60 G HN 0.392 nan 8.290 nan 0.000 0.540 61 P HA 0.013 nan 4.420 nan 0.000 0.219 61 P C 1.220 178.515 177.300 -0.009 0.000 1.146 61 P CA 1.247 64.343 63.100 -0.008 0.000 0.808 61 P CB 0.271 31.972 31.700 0.002 0.000 0.779 62 K N -1.735 118.651 120.400 -0.023 0.000 2.353 62 K HA 0.376 4.695 4.320 -0.001 0.000 0.195 62 K C 0.959 177.552 176.600 -0.011 0.000 1.031 62 K CA 0.305 56.584 56.287 -0.013 0.000 1.079 62 K CB 0.676 33.167 32.500 -0.015 0.000 0.857 62 K HN 0.164 nan 8.250 nan 0.000 0.535 63 G N 0.521 109.312 108.800 -0.014 0.000 2.350 63 G HA2 0.056 4.016 3.960 -0.001 0.000 0.276 63 G HA3 0.056 4.016 3.960 -0.001 0.000 0.276 63 G C -1.807 173.091 174.900 -0.004 0.000 1.313 63 G CA -0.945 44.151 45.100 -0.005 0.000 0.903 63 G HN -0.069 nan 8.290 nan 0.000 0.490 64 K N -0.645 119.759 120.400 0.006 0.000 2.385 64 K HA 0.811 5.130 4.320 -0.001 0.000 0.248 64 K C -0.991 175.621 176.600 0.020 0.000 0.955 64 K CA -0.673 55.625 56.287 0.018 0.000 0.816 64 K CB 2.369 34.887 32.500 0.029 0.000 1.250 64 K HN 0.648 nan 8.250 nan 0.000 0.434 65 T N -0.140 114.432 114.554 0.030 0.000 2.792 65 T HA 0.374 4.723 4.350 -0.001 0.000 0.303 65 T C -1.465 173.270 174.700 0.058 0.000 1.310 65 T CA -0.402 61.720 62.100 0.037 0.000 1.007 65 T CB 1.866 70.753 68.868 0.030 0.000 1.335 65 T HN 0.461 nan 8.240 nan 0.000 0.504 66 T N 1.920 116.517 114.554 0.072 0.000 2.807 66 T HA 0.662 5.012 4.350 -0.001 0.000 0.279 66 T C -0.462 174.320 174.700 0.136 0.000 0.993 66 T CA -0.567 61.600 62.100 0.111 0.000 0.970 66 T CB 0.979 69.915 68.868 0.113 0.000 0.950 66 T HN 0.725 nan 8.240 nan 0.000 0.441 67 V N 1.341 121.330 119.914 0.124 0.000 2.680 67 V HA 0.664 4.784 4.120 -0.001 0.000 0.309 67 V C -1.159 174.937 176.094 0.003 0.000 1.052 67 V CA -1.247 61.092 62.300 0.065 0.000 0.908 67 V CB 1.479 33.287 31.823 -0.025 0.000 1.001 67 V HN 0.735 nan 8.190 nan 0.000 0.431 68 Y N 3.435 123.551 120.300 -0.307 0.000 2.336 68 Y HA 0.608 5.157 4.550 -0.001 0.000 0.335 68 Y C 0.042 175.702 175.900 -0.399 0.000 1.046 68 Y CA -1.150 56.535 58.100 -0.692 0.000 1.198 68 Y CB 1.412 39.520 38.460 -0.588 0.000 1.182 68 Y HN 0.608 nan 8.280 nan 0.000 0.502 69 V N 7.304 126.917 119.914 -0.501 0.000 2.387 69 V HA 0.117 4.237 4.120 -0.001 0.000 0.260 69 V C 0.817 176.670 176.094 -0.402 0.000 1.054 69 V CA 0.778 62.864 62.300 -0.357 0.000 0.967 69 V CB 0.271 31.979 31.823 -0.191 0.000 1.036 69 V HN 0.976 nan 8.190 nan 0.000 0.481 70 T N -0.701 113.658 114.554 -0.325 0.000 2.975 70 T HA 0.239 4.589 4.350 -0.001 0.000 0.257 70 T C 0.162 174.617 174.700 -0.409 0.000 1.003 70 T CA -0.021 61.892 62.100 -0.312 0.000 0.932 70 T CB 0.503 69.129 68.868 -0.404 0.000 1.087 70 T HN 0.528 nan 8.240 nan 0.000 0.512 71 D N 0.024 120.075 120.400 -0.582 0.000 2.599 71 D HA 0.442 5.082 4.640 -0.001 0.000 0.252 71 D C -1.561 174.246 176.300 -0.822 0.000 1.232 71 D CA -0.830 52.585 54.000 -0.974 0.000 0.819 71 D CB 2.220 42.731 40.800 -0.481 0.000 1.401 71 D HN 0.158 nan 8.370 nan 0.000 0.429 72 L N 2.547 123.323 121.223 -0.744 0.000 2.380 72 L HA 0.310 4.649 4.340 -0.001 0.000 0.273 72 L C -0.917 175.932 176.870 -0.036 0.000 1.138 72 L CA -0.258 54.471 54.840 -0.186 0.000 0.832 72 L CB 0.417 42.425 42.059 -0.085 0.000 1.124 72 L HN 0.323 nan 8.230 nan 0.000 0.454 73 Y N 7.564 127.809 120.300 -0.091 0.000 2.650 73 Y HA 0.473 5.022 4.550 -0.001 0.000 0.343 73 Y C -2.286 173.595 175.900 -0.033 0.000 1.078 73 Y CA -3.620 54.440 58.100 -0.067 0.000 1.356 73 Y CB -0.344 38.077 38.460 -0.064 0.000 1.204 73 Y HN 0.560 nan 8.280 nan 0.000 0.508 74 P HA 0.035 nan 4.420 nan 0.000 0.268 74 P C -0.048 177.245 177.300 -0.011 0.000 1.204 74 P CA 0.648 63.789 63.100 0.068 0.000 0.768 74 P CB 0.585 32.324 31.700 0.064 0.000 0.842 75 E N -0.630 119.538 120.200 -0.055 0.000 3.370 75 E HA -0.178 4.171 4.350 -0.001 0.000 0.291 75 E C 0.752 177.222 176.600 -0.217 0.000 0.916 75 E CA 1.376 57.722 56.400 -0.090 0.000 0.981 75 E CB -2.377 27.297 29.700 -0.043 0.000 1.498 75 E HN 0.710 nan 8.360 nan 0.000 0.452 76 G N 0.683 109.230 108.800 -0.421 0.000 2.380 76 G HA2 0.378 4.338 3.960 -0.001 0.000 0.242 76 G HA3 0.378 4.338 3.960 -0.001 0.000 0.242 76 G C 0.519 175.211 174.900 -0.346 0.000 1.298 76 G CA 0.326 44.973 45.100 -0.755 0.000 0.878 76 G HN 0.402 nan 8.290 nan 0.000 0.542 77 A N 2.663 125.317 122.820 -0.275 0.000 2.346 77 A HA 0.480 4.800 4.320 -0.001 0.000 0.252 77 A C 1.084 178.596 177.584 -0.119 0.000 1.089 77 A CA -0.452 51.512 52.037 -0.121 0.000 0.797 77 A CB 0.226 19.226 19.000 0.001 0.000 1.047 77 A HN 0.830 nan 8.150 nan 0.000 0.494 78 R N -0.233 120.252 120.500 -0.025 0.000 2.537 78 R HA 0.284 4.623 4.340 -0.001 0.000 0.281 78 R C 1.334 177.666 176.300 0.053 0.000 0.988 78 R CA 1.628 57.750 56.100 0.037 0.000 1.077 78 R CB -0.221 30.115 30.300 0.059 0.000 0.932 78 R HN 1.647 nan 8.270 nan 0.000 0.409 79 G N 1.862 110.765 108.800 0.172 0.000 2.241 79 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.244 79 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.244 79 G C -0.029 175.029 174.900 0.263 0.000 0.998 79 G CA 0.010 45.290 45.100 0.300 0.000 0.621 79 G HN 0.902 nan 8.290 nan 0.000 0.519 80 A N 0.350 123.121 122.820 -0.080 0.000 2.327 80 A HA 0.821 5.140 4.320 -0.001 0.000 0.283 80 A C 0.058 177.622 177.584 -0.033 0.000 1.127 80 A CA -0.004 51.830 52.037 -0.337 0.000 0.810 80 A CB 0.594 19.089 19.000 -0.841 0.000 1.066 80 A HN 0.880 nan 8.150 nan 0.000 0.492 81 L N 1.197 122.440 121.223 0.034 0.000 2.388 81 L HA 0.452 4.792 4.340 -0.001 0.000 0.264 81 L C -1.066 175.800 176.870 -0.007 0.000 0.998 81 L CA -0.853 53.982 54.840 -0.009 0.000 0.817 81 L CB 2.372 44.291 42.059 -0.233 0.000 1.338 81 L HN 0.613 nan 8.230 nan 0.000 0.414 82 D N 2.594 122.844 120.400 -0.250 0.000 2.464 82 D HA 0.436 5.076 4.640 -0.001 0.000 0.243 82 D C -0.624 175.578 176.300 -0.163 0.000 1.104 82 D CA -0.198 53.568 54.000 -0.391 0.000 0.883 82 D CB 0.794 41.049 40.800 -0.908 0.000 1.050 82 D HN 0.249 nan 8.370 nan 0.000 0.524 83 L N 1.488 122.732 121.223 0.034 0.000 2.418 83 L HA 0.324 4.664 4.340 -0.001 0.000 0.265 83 L C 1.191 178.126 176.870 0.109 0.000 1.143 83 L CA -0.763 54.130 54.840 0.090 0.000 0.809 83 L CB 0.951 43.156 42.059 0.243 0.000 1.124 83 L HN 0.334 nan 8.230 nan 0.000 0.456 84 S N 1.150 116.891 115.700 0.068 0.000 2.579 84 S HA 0.169 4.639 4.470 -0.001 0.000 0.275 84 S C -1.725 172.980 174.600 0.176 0.000 1.345 84 S CA -1.069 57.209 58.200 0.131 0.000 1.031 84 S CB 0.783 64.064 63.200 0.135 0.000 0.892 84 S HN 0.480 nan 8.310 nan 0.000 0.529 85 P HA -0.156 nan 4.420 nan 0.000 0.217 85 P C 1.085 178.416 177.300 0.053 0.000 1.150 85 P CA 1.423 64.537 63.100 0.023 0.000 0.832 85 P CB -0.348 31.322 31.700 -0.050 0.000 0.787 86 N N 1.074 119.826 118.700 0.087 0.000 2.223 86 N HA -0.141 4.598 4.740 -0.001 0.000 0.185 86 N C 1.690 177.252 175.510 0.086 0.000 1.016 86 N CA 1.914 55.009 53.050 0.075 0.000 0.863 86 N CB -1.452 37.084 38.487 0.083 0.000 0.983 86 N HN 0.108 nan 8.380 nan 0.000 0.429 87 A N 0.195 123.081 122.820 0.112 0.000 1.874 87 A HA 0.078 4.398 4.320 -0.001 0.000 0.214 87 A C 2.118 179.766 177.584 0.107 0.000 1.189 87 A CA 0.703 52.797 52.037 0.094 0.000 0.615 87 A CB -1.125 17.927 19.000 0.086 0.000 0.830 87 A HN 0.277 nan 8.150 nan 0.000 0.443 88 F N 0.554 120.503 119.950 -0.002 0.000 2.102 88 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 88 F C 2.501 178.277 175.800 -0.041 0.000 1.105 88 F CA 1.856 59.852 58.000 -0.006 0.000 1.239 88 F CB -0.110 38.887 39.000 -0.006 0.000 0.991 88 F HN 0.092 nan 8.300 nan 0.000 0.474 89 R N 0.358 120.986 120.500 0.214 0.000 2.117 89 R HA -0.210 4.129 4.340 -0.001 0.000 0.243 89 R C 2.140 178.464 176.300 0.040 0.000 1.143 89 R CA 1.875 58.036 56.100 0.101 0.000 0.968 89 R CB -0.321 30.002 30.300 0.037 0.000 0.863 89 R HN 0.324 nan 8.270 nan 0.000 0.444 90 K N 0.243 120.657 120.400 0.023 0.000 2.211 90 K HA -0.097 4.222 4.320 -0.001 0.000 0.203 90 K C 1.948 178.532 176.600 -0.026 0.000 1.050 90 K CA 1.310 57.599 56.287 0.003 0.000 0.945 90 K CB 0.090 32.597 32.500 0.011 0.000 0.732 90 K HN 0.393 nan 8.250 nan 0.000 0.451 91 I N -4.766 115.757 120.570 -0.079 0.000 4.288 91 I HA 0.309 4.478 4.170 -0.001 0.000 0.331 91 I C 0.599 176.618 176.117 -0.164 0.000 1.322 91 I CA -0.438 60.794 61.300 -0.113 0.000 1.149 91 I CB 1.159 39.080 38.000 -0.131 0.000 1.112 91 I HN -0.078 nan 8.210 nan 0.000 0.403 92 G N 1.053 109.735 108.800 -0.196 0.000 2.606 92 G HA2 0.228 4.188 3.960 -0.001 0.000 0.300 92 G HA3 0.228 4.188 3.960 -0.001 0.000 0.300 92 G C -2.002 172.939 174.900 0.069 0.000 1.360 92 G CA -0.660 44.358 45.100 -0.137 0.000 0.783 92 G HN 0.037 nan 8.290 nan 0.000 0.484 93 N N 0.356 119.160 118.700 0.174 0.000 2.426 93 N HA 0.250 4.989 4.740 -0.001 0.000 0.257 93 N C 1.493 177.211 175.510 0.347 0.000 1.002 93 N CA -0.483 52.689 53.050 0.203 0.000 0.942 93 N CB 1.194 39.760 38.487 0.132 0.000 1.112 93 N HN 0.442 nan 8.380 nan 0.000 0.499 94 M N 2.291 122.005 119.600 0.189 0.000 2.279 94 M HA -0.132 4.347 4.480 -0.001 0.000 0.264 94 M C 1.279 177.650 176.300 0.120 0.000 1.062 94 M CA 1.306 56.569 55.300 -0.063 0.000 1.099 94 M CB 0.022 32.301 32.600 -0.534 0.000 1.394 94 M HN 0.378 nan 8.290 nan 0.000 0.426 95 K N 0.432 120.895 120.400 0.105 0.000 2.360 95 K HA -0.117 4.202 4.320 -0.001 0.000 0.201 95 K C 1.127 177.799 176.600 0.120 0.000 1.046 95 K CA 0.911 57.257 56.287 0.099 0.000 0.945 95 K CB -0.054 32.485 32.500 0.066 0.000 0.750 95 K HN 0.227 nan 8.250 nan 0.000 0.464 96 D N -0.952 119.551 120.400 0.172 0.000 2.317 96 D HA 0.007 4.646 4.640 -0.001 0.000 0.211 96 D C 1.446 177.842 176.300 0.160 0.000 0.966 96 D CA 1.115 55.215 54.000 0.165 0.000 0.876 96 D CB 0.265 41.184 40.800 0.198 0.000 0.927 96 D HN 0.336 nan 8.370 nan 0.000 0.519 97 G N 1.021 109.930 108.800 0.183 0.000 2.562 97 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.241 97 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.241 97 G C 0.613 175.561 174.900 0.079 0.000 1.120 97 G CA 0.873 46.004 45.100 0.053 0.000 0.673 97 G HN 0.498 nan 8.290 nan 0.000 0.519 98 K N 0.373 120.908 120.400 0.225 0.000 2.550 98 K HA 0.620 4.939 4.320 -0.001 0.000 0.252 98 K C -0.642 176.134 176.600 0.293 0.000 0.943 98 K CA -0.825 55.617 56.287 0.259 0.000 0.806 98 K CB 1.332 33.852 32.500 0.032 0.000 1.289 98 K HN 0.799 nan 8.250 nan 0.000 0.435 99 I N 0.072 120.843 120.570 0.335 0.000 2.785 99 I HA 0.536 4.705 4.170 -0.001 0.000 0.302 99 I C -0.729 175.499 176.117 0.184 0.000 1.069 99 I CA -1.209 60.204 61.300 0.189 0.000 1.045 99 I CB 1.972 40.000 38.000 0.046 0.000 1.236 99 I HN 0.388 nan 8.210 nan 0.000 0.429 100 N N 4.587 123.370 118.700 0.138 0.000 2.513 100 N HA 0.531 5.270 4.740 -0.001 0.000 0.268 100 N C -0.532 175.048 175.510 0.115 0.000 1.180 100 N CA -0.008 53.129 53.050 0.146 0.000 0.948 100 N CB 1.222 39.774 38.487 0.108 0.000 1.083 100 N HN 0.697 nan 8.380 nan 0.000 0.455 101 I N -2.389 118.274 120.570 0.154 0.000 3.042 101 I HA 0.611 4.781 4.170 -0.001 0.000 0.310 101 I C -0.676 175.542 176.117 0.169 0.000 1.117 101 I CA -1.029 60.363 61.300 0.153 0.000 1.003 101 I CB 2.348 40.465 38.000 0.194 0.000 1.228 101 I HN 0.045 nan 8.210 nan 0.000 0.443 102 K N 3.731 124.223 120.400 0.155 0.000 2.397 102 K HA 0.558 4.878 4.320 -0.001 0.000 0.253 102 K C -1.744 174.982 176.600 0.211 0.000 0.932 102 K CA -0.583 55.766 56.287 0.103 0.000 0.795 102 K CB 2.018 34.542 32.500 0.040 0.000 1.159 102 K HN 0.744 nan 8.250 nan 0.000 0.424 103 W N 1.916 123.258 121.300 0.071 0.000 3.118 103 W HA 0.623 5.283 4.660 -0.001 0.000 0.328 103 W C -1.355 175.234 176.519 0.116 0.000 1.239 103 W CA -1.038 56.343 57.345 0.060 0.000 1.176 103 W CB 1.037 30.507 29.460 0.017 0.000 1.433 103 W HN 0.664 nan 8.180 nan 0.000 0.562 104 R N 0.228 120.983 120.500 0.423 0.000 2.707 104 R HA 0.620 4.959 4.340 -0.001 0.000 0.272 104 R C -1.612 174.917 176.300 0.382 0.000 1.011 104 R CA -0.985 55.292 56.100 0.296 0.000 0.893 104 R CB 1.704 32.059 30.300 0.092 0.000 1.233 104 R HN 0.202 nan 8.270 nan 0.000 0.464 105 V N 2.322 122.439 119.914 0.337 0.000 2.585 105 V HA 0.250 4.369 4.120 -0.001 0.000 0.296 105 V C 0.543 176.795 176.094 0.264 0.000 1.035 105 V CA -0.044 62.447 62.300 0.318 0.000 1.084 105 V CB 0.806 32.853 31.823 0.375 0.000 0.953 105 V HN 0.612 nan 8.190 nan 0.000 0.483 106 V N 2.111 122.169 119.914 0.241 0.000 3.074 106 V HA 0.620 4.740 4.120 -0.001 0.000 0.314 106 V C -0.166 175.961 176.094 0.055 0.000 1.117 106 V CA -1.572 60.830 62.300 0.170 0.000 1.014 106 V CB 1.750 33.639 31.823 0.110 0.000 1.057 106 V HN 0.810 nan 8.190 nan 0.000 0.438 107 K N 2.134 122.472 120.400 -0.103 0.000 2.524 107 K HA 0.393 4.713 4.320 -0.001 0.000 0.279 107 K C 0.364 176.748 176.600 -0.359 0.000 0.993 107 K CA 0.503 56.487 56.287 -0.504 0.000 1.030 107 K CB 0.535 32.807 32.500 -0.380 0.000 0.891 107 K HN 1.365 nan 8.250 nan 0.000 0.488 108 A N 6.004 128.559 122.820 -0.442 0.000 2.524 108 A HA 0.188 4.508 4.320 -0.001 0.000 0.250 108 A C -1.961 175.268 177.584 -0.591 0.000 1.078 108 A CA -1.171 50.453 52.037 -0.689 0.000 0.761 108 A CB -0.152 18.552 19.000 -0.494 0.000 1.012 108 A HN 0.684 nan 8.150 nan 0.000 0.500 109 P HA 0.218 nan 4.420 nan 0.000 0.230 109 P C -0.495 176.597 177.300 -0.347 0.000 1.791 109 P CA 0.397 63.258 63.100 -0.398 0.000 1.020 109 P CB -0.861 30.646 31.700 -0.320 0.000 1.977 110 I N -1.510 118.884 120.570 -0.292 0.000 3.206 110 I HA 0.803 4.972 4.170 -0.001 0.000 0.313 110 I C -0.502 175.536 176.117 -0.130 0.000 1.103 110 I CA -1.120 60.056 61.300 -0.207 0.000 0.985 110 I CB 2.593 40.471 38.000 -0.204 0.000 1.240 110 I HN -0.077 nan 8.210 nan 0.000 0.464 111 T N -0.798 113.696 114.554 -0.100 0.000 2.901 111 T HA 0.840 5.189 4.350 -0.001 0.000 0.293 111 T C 0.137 174.794 174.700 -0.072 0.000 1.084 111 T CA -0.180 61.874 62.100 -0.076 0.000 1.008 111 T CB 1.207 70.037 68.868 -0.063 0.000 1.170 111 T HN 2.118 nan 8.240 nan 0.000 0.509 112 G N 1.563 110.320 108.800 -0.072 0.000 2.725 112 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.220 112 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.220 112 G C -0.720 174.109 174.900 -0.119 0.000 1.357 112 G CA -0.375 44.675 45.100 -0.084 0.000 0.866 112 G HN 1.096 nan 8.290 nan 0.000 0.548 113 N N -1.099 117.510 118.700 -0.152 0.000 2.491 113 N HA 0.637 5.376 4.740 -0.001 0.000 0.279 113 N C 0.491 175.894 175.510 -0.178 0.000 1.236 113 N CA -0.750 52.144 53.050 -0.260 0.000 0.982 113 N CB 0.633 38.958 38.487 -0.270 0.000 1.194 113 N HN 0.443 nan 8.380 nan 0.000 0.582 114 F N 0.125 119.913 119.950 -0.270 0.000 2.589 114 F HA 0.023 4.549 4.527 -0.001 0.000 0.352 114 F C 1.014 176.519 175.800 -0.491 0.000 1.168 114 F CA -0.092 57.669 58.000 -0.398 0.000 1.353 114 F CB 0.403 39.029 39.000 -0.623 0.000 1.116 114 F HN 0.195 nan 8.300 nan 0.000 0.608 115 T N 1.244 115.649 114.554 -0.249 0.000 2.885 115 T HA 0.441 4.790 4.350 -0.001 0.000 0.285 115 T C -1.187 173.240 174.700 -0.454 0.000 1.019 115 T CA -0.570 61.343 62.100 -0.312 0.000 1.010 115 T CB 1.045 69.846 68.868 -0.111 0.000 1.022 115 T HN 0.233 nan 8.240 nan 0.000 0.466 116 Y N 0.968 121.282 120.300 0.023 0.000 2.446 116 Y HA 0.646 5.195 4.550 -0.001 0.000 0.338 116 Y C 0.575 176.447 175.900 -0.047 0.000 1.055 116 Y CA -1.178 56.911 58.100 -0.018 0.000 1.101 116 Y CB 1.375 39.825 38.460 -0.017 0.000 1.221 116 Y HN 0.318 nan 8.280 nan 0.000 0.460 117 R N 3.435 123.975 120.500 0.067 0.000 2.439 117 R HA 0.504 4.844 4.340 -0.001 0.000 0.310 117 R C -1.776 174.501 176.300 -0.039 0.000 0.955 117 R CA -0.611 55.484 56.100 -0.008 0.000 0.853 117 R CB 0.754 31.060 30.300 0.011 0.000 1.171 117 R HN 0.653 nan 8.270 nan 0.000 0.449 118 I N 4.663 125.090 120.570 -0.238 0.000 2.312 118 I HA 0.225 4.395 4.170 -0.001 0.000 0.290 118 I C 0.516 176.555 176.117 -0.130 0.000 1.008 118 I CA -0.529 60.592 61.300 -0.298 0.000 1.226 118 I CB 1.041 38.556 38.000 -0.808 0.000 1.371 118 I HN 0.589 nan 8.210 nan 0.000 0.468 119 K N 5.688 126.140 120.400 0.087 0.000 2.319 119 K HA 0.034 4.354 4.320 -0.001 0.000 0.265 119 K C 0.658 177.337 176.600 0.131 0.000 1.000 119 K CA -0.385 55.965 56.287 0.105 0.000 0.943 119 K CB 0.808 33.314 32.500 0.011 0.000 0.950 119 K HN 0.609 nan 8.250 nan 0.000 0.485 120 E N 2.174 122.451 120.200 0.128 0.000 2.437 120 E HA -0.008 4.341 4.350 -0.001 0.000 0.263 120 E C 0.648 177.369 176.600 0.203 0.000 1.030 120 E CA 0.806 57.297 56.400 0.152 0.000 0.934 120 E CB 0.449 30.207 29.700 0.098 0.000 0.943 120 E HN 0.833 nan 8.360 nan 0.000 0.444 121 G N 2.282 111.205 108.800 0.204 0.000 2.199 121 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.254 121 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.254 121 G C 0.209 175.367 174.900 0.429 0.000 0.982 121 G CA 0.315 45.554 45.100 0.233 0.000 0.632 121 G HN 0.642 nan 8.290 nan 0.000 0.529 122 S N 0.551 116.495 115.700 0.406 0.000 2.580 122 S HA 0.712 5.181 4.470 -0.001 0.000 0.274 122 S C 0.508 175.259 174.600 0.251 0.000 1.329 122 S CA 0.603 59.000 58.200 0.328 0.000 1.036 122 S CB 1.552 64.823 63.200 0.118 0.000 0.919 122 S HN 1.767 nan 8.310 nan 0.000 0.515 123 S N 1.624 117.440 115.700 0.194 0.000 2.724 123 S HA 0.367 4.836 4.470 -0.001 0.000 0.278 123 S C 0.509 175.075 174.600 -0.058 0.000 1.190 123 S CA -1.145 57.120 58.200 0.108 0.000 0.860 123 S CB 0.704 64.039 63.200 0.225 0.000 1.206 123 S HN 0.730 nan 8.310 nan 0.000 0.507 124 R N -0.481 119.860 120.500 -0.264 0.000 2.285 124 R HA 0.055 4.395 4.340 -0.001 0.000 0.213 124 R C 0.853 176.827 176.300 -0.543 0.000 1.068 124 R CA 1.255 57.059 56.100 -0.492 0.000 1.004 124 R CB -0.559 29.318 30.300 -0.705 0.000 0.873 124 R HN 0.719 nan 8.270 nan 0.000 0.467 125 W N -0.272 121.072 121.300 0.073 0.000 2.539 125 W HA 0.173 4.832 4.660 -0.001 0.000 0.281 125 W C 0.371 177.007 176.519 0.195 0.000 1.220 125 W CA -0.596 56.817 57.345 0.114 0.000 1.332 125 W CB 0.218 29.750 29.460 0.120 0.000 1.095 125 W HN 0.083 nan 8.180 nan 0.000 0.571 126 W N 0.201 121.609 121.300 0.180 0.000 3.405 126 W HA 0.596 5.256 4.660 -0.001 0.000 0.329 126 W C -1.577 174.981 176.519 0.065 0.000 1.142 126 W CA -1.211 56.204 57.345 0.117 0.000 1.235 126 W CB 0.744 30.284 29.460 0.134 0.000 1.341 126 W HN -0.170 nan 8.180 nan 0.000 0.481 127 A N 3.568 125.910 122.820 -0.795 0.000 2.475 127 A HA 0.937 5.257 4.320 -0.001 0.000 0.301 127 A C -1.579 175.356 177.584 -1.081 0.000 1.059 127 A CA -0.492 51.091 52.037 -0.757 0.000 0.710 127 A CB 1.466 20.240 19.000 -0.377 0.000 1.288 127 A HN 1.410 nan 8.150 nan 0.000 0.408 128 A N 1.803 124.182 122.820 -0.735 0.000 2.319 128 A HA 0.745 5.064 4.320 -0.001 0.000 0.310 128 A C -0.846 176.785 177.584 0.079 0.000 1.152 128 A CA -0.279 51.595 52.037 -0.272 0.000 0.783 128 A CB 0.263 19.227 19.000 -0.060 0.000 1.184 128 A HN 0.728 nan 8.150 nan 0.000 0.474 129 I N 2.135 122.779 120.570 0.122 0.000 2.418 129 I HA 0.332 4.501 4.170 -0.001 0.000 0.287 129 I C 0.007 176.184 176.117 0.099 0.000 1.008 129 I CA -0.348 61.014 61.300 0.103 0.000 1.104 129 I CB 1.962 39.959 38.000 -0.006 0.000 1.264 129 I HN 0.810 nan 8.210 nan 0.000 0.438 130 Q N 5.479 125.200 119.800 -0.132 0.000 2.245 130 Q HA 0.586 4.925 4.340 -0.001 0.000 0.256 130 Q C -1.507 174.497 176.000 0.008 0.000 0.942 130 Q CA -0.685 54.959 55.803 -0.265 0.000 0.896 130 Q CB 2.200 30.486 28.738 -0.754 0.000 1.272 130 Q HN 0.516 nan 8.270 nan 0.000 0.442 131 V N 4.263 124.200 119.914 0.039 0.000 2.427 131 V HA 0.515 4.635 4.120 -0.001 0.000 0.286 131 V C -0.036 176.089 176.094 0.051 0.000 1.034 131 V CA -0.530 61.744 62.300 -0.044 0.000 0.893 131 V CB 1.306 32.967 31.823 -0.271 0.000 0.982 131 V HN 0.808 nan 8.190 nan 0.000 0.452 132 R N 2.570 123.067 120.500 -0.006 0.000 2.902 132 R HA 0.481 4.820 4.340 -0.001 0.000 0.258 132 R C 0.395 176.725 176.300 0.049 0.000 1.071 132 R CA -0.891 55.251 56.100 0.070 0.000 1.024 132 R CB 0.873 31.189 30.300 0.026 0.000 1.184 132 R HN 0.834 nan 8.270 nan 0.000 0.492 133 N N 1.522 120.217 118.700 -0.008 0.000 2.714 133 N HA -0.195 4.544 4.740 -0.001 0.000 0.253 133 N C -1.475 174.122 175.510 0.146 0.000 1.024 133 N CA 0.376 53.427 53.050 0.002 0.000 0.726 133 N CB -0.827 37.665 38.487 0.009 0.000 0.908 133 N HN 0.583 nan 8.380 nan 0.000 0.542 134 H N -1.223 117.971 119.070 0.207 0.000 2.466 134 H HA 0.417 4.972 4.556 -0.001 0.000 0.338 134 H C 0.766 176.296 175.328 0.335 0.000 1.091 134 H CA -0.931 55.317 56.048 0.334 0.000 1.207 134 H CB 1.248 31.083 29.762 0.121 0.000 1.466 134 H HN -0.088 nan 8.280 nan 0.000 0.493 135 K N 1.845 122.543 120.400 0.497 0.000 2.211 135 K HA -0.032 4.287 4.320 -0.001 0.000 0.203 135 K C -0.485 176.070 176.600 -0.076 0.000 1.050 135 K CA 1.090 57.470 56.287 0.156 0.000 0.945 135 K CB 0.125 32.734 32.500 0.182 0.000 0.732 135 K HN 0.551 nan 8.250 nan 0.000 0.451 136 Y N -0.620 119.934 120.300 0.422 0.000 2.581 136 Y HA 0.262 4.811 4.550 -0.001 0.000 0.345 136 Y C -2.396 173.646 175.900 0.236 0.000 1.036 136 Y CA -2.914 55.296 58.100 0.182 0.000 1.042 136 Y CB 1.277 39.665 38.460 -0.121 0.000 1.289 136 Y HN -0.177 nan 8.280 nan 0.000 0.471 137 P HA -0.040 nan 4.420 nan 0.000 0.261 137 P C -0.982 176.288 177.300 -0.050 0.000 1.173 137 P CA 0.254 63.421 63.100 0.111 0.000 0.760 137 P CB 0.287 31.998 31.700 0.018 0.000 0.783 138 V N 5.589 125.420 119.914 -0.138 0.000 2.389 138 V HA 0.063 4.183 4.120 -0.001 0.000 0.264 138 V C 1.373 177.517 176.094 0.084 0.000 1.049 138 V CA 0.206 62.485 62.300 -0.035 0.000 0.932 138 V CB 0.615 32.395 31.823 -0.072 0.000 1.011 138 V HN 0.563 nan 8.190 nan 0.000 0.475 139 M N 2.963 122.591 119.600 0.047 0.000 2.486 139 M HA 0.255 4.735 4.480 -0.001 0.000 0.264 139 M C 0.651 177.056 176.300 0.175 0.000 1.125 139 M CA 0.879 56.235 55.300 0.092 0.000 1.144 139 M CB -0.300 32.315 32.600 0.024 0.000 1.353 139 M HN 0.571 nan 8.290 nan 0.000 0.466 140 K N 0.197 120.652 120.400 0.092 0.000 2.523 140 K HA 0.562 4.882 4.320 -0.001 0.000 0.257 140 K C -1.793 174.594 176.600 -0.356 0.000 0.932 140 K CA -0.275 56.007 56.287 -0.009 0.000 0.812 140 K CB 2.928 35.416 32.500 -0.021 0.000 1.326 140 K HN 0.049 nan 8.250 nan 0.000 0.433 141 M N 2.996 122.241 119.600 -0.591 0.000 2.326 141 M HA 0.370 4.850 4.480 -0.001 0.000 0.292 141 M C -1.775 174.389 176.300 -0.225 0.000 1.081 141 M CA -0.259 54.652 55.300 -0.648 0.000 0.919 141 M CB 2.020 33.792 32.600 -1.380 0.000 1.634 141 M HN 0.614 nan 8.290 nan 0.000 0.451 142 E N 2.892 123.061 120.200 -0.051 0.000 2.312 142 E HA 0.548 4.897 4.350 -0.001 0.000 0.267 142 E C -1.951 174.833 176.600 0.306 0.000 0.894 142 E CA -0.744 55.728 56.400 0.119 0.000 0.773 142 E CB 2.390 32.188 29.700 0.164 0.000 1.241 142 E HN 0.600 nan 8.360 nan 0.000 0.432 143 Y N -1.502 118.901 120.300 0.172 0.000 2.536 143 Y HA 0.556 5.106 4.550 -0.001 0.000 0.347 143 Y C -0.512 175.260 175.900 -0.214 0.000 1.000 143 Y CA -1.250 56.875 58.100 0.041 0.000 1.051 143 Y CB 1.160 39.580 38.460 -0.067 0.000 1.259 143 Y HN 0.399 nan 8.280 nan 0.000 0.468 144 E N 2.901 122.787 120.200 -0.523 0.000 2.227 144 E HA 0.314 4.664 4.350 -0.001 0.000 0.282 144 E C -1.362 174.996 176.600 -0.403 0.000 1.015 144 E CA -0.827 54.998 56.400 -0.958 0.000 0.823 144 E CB 0.949 29.833 29.700 -1.359 0.000 1.081 144 E HN 0.692 nan 8.360 nan 0.000 0.396 145 K N 4.129 124.299 120.400 -0.385 0.000 2.581 145 K HA 0.121 4.441 4.320 -0.001 0.000 0.249 145 K C -1.351 175.139 176.600 -0.183 0.000 0.966 145 K CA -0.513 55.666 56.287 -0.180 0.000 0.811 145 K CB 0.895 33.368 32.500 -0.045 0.000 1.223 145 K HN 0.533 nan 8.250 nan 0.000 0.438 146 D N 3.323 123.638 120.400 -0.141 0.000 2.708 146 D HA -0.187 4.453 4.640 -0.001 0.000 0.236 146 D C 0.655 176.877 176.300 -0.129 0.000 1.146 146 D CA 1.923 55.858 54.000 -0.108 0.000 0.662 146 D CB -1.198 39.561 40.800 -0.069 0.000 1.059 146 D HN 1.112 nan 8.370 nan 0.000 0.428 147 G N -1.120 107.568 108.800 -0.186 0.000 2.168 147 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.263 147 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.263 147 G C 0.237 175.016 174.900 -0.200 0.000 0.977 147 G CA 0.780 45.773 45.100 -0.178 0.000 0.659 147 G HN 0.394 nan 8.290 nan 0.000 0.533 148 K N -0.779 119.461 120.400 -0.266 0.000 2.207 148 K HA 0.504 4.823 4.320 -0.001 0.000 0.255 148 K C -0.756 175.608 176.600 -0.393 0.000 0.941 148 K CA -0.896 55.266 56.287 -0.209 0.000 0.825 148 K CB 1.357 33.778 32.500 -0.132 0.000 1.119 148 K HN 0.181 nan 8.250 nan 0.000 0.430 149 W N 3.001 124.222 121.300 -0.132 0.000 2.335 149 W HA 0.415 5.075 4.660 -0.000 0.000 0.307 149 W C 0.181 176.552 176.519 -0.247 0.000 1.117 149 W CA -0.394 56.842 57.345 -0.182 0.000 1.228 149 W CB 0.565 29.954 29.460 -0.119 0.000 1.240 149 W HN 0.266 nan 8.180 nan 0.000 0.468 150 I N 3.981 124.386 120.570 -0.275 0.000 2.339 150 I HA 0.111 4.281 4.170 -0.001 0.000 0.290 150 I C 0.171 176.149 176.117 -0.230 0.000 0.994 150 I CA -0.971 60.103 61.300 -0.378 0.000 1.191 150 I CB 0.970 38.502 38.000 -0.780 0.000 1.343 150 I HN 0.329 nan 8.210 nan 0.000 0.458 151 N N 7.085 125.748 118.700 -0.062 0.000 2.497 151 N HA 0.247 4.987 4.740 -0.001 0.000 0.268 151 N C -0.915 174.645 175.510 0.084 0.000 1.171 151 N CA 0.303 53.364 53.050 0.018 0.000 0.948 151 N CB 0.604 39.110 38.487 0.031 0.000 1.069 151 N HN 0.426 nan 8.380 nan 0.000 0.460 152 M N 1.451 121.135 119.600 0.141 0.000 2.238 152 M HA 0.218 4.698 4.480 -0.001 0.000 0.350 152 M C 0.158 176.623 176.300 0.275 0.000 1.138 152 M CA -0.617 54.816 55.300 0.223 0.000 1.040 152 M CB 1.507 34.261 32.600 0.257 0.000 1.639 152 M HN 0.462 nan 8.290 nan 0.000 0.451 153 E N 3.438 123.749 120.200 0.185 0.000 2.257 153 E HA 0.079 4.428 4.350 -0.001 0.000 0.278 153 E C -0.725 175.893 176.600 0.030 0.000 1.049 153 E CA -0.161 56.309 56.400 0.116 0.000 0.876 153 E CB 0.842 30.581 29.700 0.066 0.000 1.035 153 E HN 0.432 nan 8.360 nan 0.000 0.419 154 K N 4.867 125.218 120.400 -0.083 0.000 2.368 154 K HA 0.093 4.412 4.320 -0.001 0.000 0.282 154 K C -0.189 176.192 176.600 -0.365 0.000 1.035 154 K CA -0.276 55.701 56.287 -0.516 0.000 0.973 154 K CB 0.523 32.608 32.500 -0.692 0.000 0.957 154 K HN 0.487 nan 8.250 nan 0.000 0.474 155 M N 2.600 121.907 119.600 -0.487 0.000 2.573 155 M HA 0.072 4.551 4.480 -0.001 0.000 0.309 155 M C 0.824 176.870 176.300 -0.422 0.000 1.202 155 M CA -0.569 54.442 55.300 -0.482 0.000 0.975 155 M CB 1.151 33.222 32.600 -0.880 0.000 1.600 155 M HN 0.661 nan 8.290 nan 0.000 0.479 156 D N 0.114 120.387 120.400 -0.212 0.000 2.378 156 D HA -0.199 4.441 4.640 -0.001 0.000 0.222 156 D C 0.873 177.263 176.300 0.149 0.000 0.980 156 D CA 1.204 55.199 54.000 -0.009 0.000 0.907 156 D CB -0.737 40.119 40.800 0.094 0.000 0.899 156 D HN 0.690 nan 8.370 nan 0.000 0.527 157 Y N -1.875 118.500 120.300 0.125 0.000 2.532 157 Y HA 0.365 4.915 4.550 -0.001 0.000 0.283 157 Y C 0.238 176.291 175.900 0.255 0.000 1.181 157 Y CA -0.848 57.369 58.100 0.196 0.000 1.256 157 Y CB -0.878 37.650 38.460 0.112 0.000 1.112 157 Y HN -0.146 nan 8.280 nan 0.000 0.521 158 N N 0.922 119.602 118.700 -0.033 0.000 2.780 158 N HA -0.252 4.488 4.740 -0.001 0.000 0.248 158 N C -1.583 173.872 175.510 -0.093 0.000 1.102 158 N CA 0.956 53.928 53.050 -0.130 0.000 0.697 158 N CB -1.867 36.589 38.487 -0.051 0.000 1.028 158 N HN 0.758 nan 8.380 nan 0.000 0.554 159 H N -0.900 117.964 119.070 -0.344 0.000 2.821 159 H HA 0.549 5.104 4.556 -0.001 0.000 0.373 159 H C -0.540 174.537 175.328 -0.418 0.000 1.165 159 H CA -0.422 55.502 56.048 -0.205 0.000 1.154 159 H CB 0.595 30.386 29.762 0.049 0.000 1.765 159 H HN 0.027 nan 8.280 nan 0.000 0.549 160 F N 1.030 120.967 119.950 -0.021 0.000 2.394 160 F HA 0.469 4.996 4.527 -0.001 0.000 0.340 160 F C 0.007 175.755 175.800 -0.087 0.000 1.105 160 F CA -0.526 57.439 58.000 -0.059 0.000 1.124 160 F CB 0.954 39.928 39.000 -0.044 0.000 1.145 160 F HN 0.090 nan 8.300 nan 0.000 0.505 161 V N 2.204 122.156 119.914 0.064 0.000 2.680 161 V HA 0.676 4.796 4.120 -0.001 0.000 0.309 161 V C -0.435 175.632 176.094 -0.044 0.000 1.052 161 V CA -0.463 61.778 62.300 -0.099 0.000 0.908 161 V CB 1.956 33.753 31.823 -0.043 0.000 1.001 161 V HN 0.838 nan 8.190 nan 0.000 0.431 162 S N 1.747 117.341 115.700 -0.177 0.000 2.705 162 S HA 0.859 5.328 4.470 -0.001 0.000 0.280 162 S C -0.578 173.969 174.600 -0.090 0.000 1.174 162 S CA 0.040 58.227 58.200 -0.022 0.000 0.823 162 S CB 2.335 65.632 63.200 0.162 0.000 1.162 162 S HN 1.082 nan 8.310 nan 0.000 0.487 163 T N 0.199 114.803 114.554 0.082 0.000 2.916 163 T HA 0.623 4.973 4.350 -0.001 0.000 0.292 163 T C -0.305 174.478 174.700 0.138 0.000 1.064 163 T CA -0.467 61.721 62.100 0.148 0.000 1.011 163 T CB 1.098 70.127 68.868 0.269 0.000 1.152 163 T HN 0.868 nan 8.240 nan 0.000 0.510 164 N N -0.169 118.627 118.700 0.161 0.000 2.671 164 N HA -0.131 4.609 4.740 -0.001 0.000 0.261 164 N C 0.054 175.569 175.510 0.008 0.000 1.053 164 N CA 0.271 53.391 53.050 0.117 0.000 0.732 164 N CB -1.617 36.990 38.487 0.200 0.000 0.887 164 N HN 0.655 nan 8.380 nan 0.000 0.546 165 L N -0.021 121.096 121.223 -0.178 0.000 2.552 165 L HA 0.313 4.653 4.340 -0.001 0.000 0.227 165 L C 1.877 178.640 176.870 -0.177 0.000 1.146 165 L CA 1.111 55.755 54.840 -0.327 0.000 0.858 165 L CB -0.551 41.115 42.059 -0.655 0.000 0.969 165 L HN 0.713 nan 8.230 nan 0.000 0.451 166 G N -0.580 108.100 108.800 -0.201 0.000 2.587 166 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.212 166 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.212 166 G C -0.131 174.638 174.900 -0.218 0.000 1.327 166 G CA -0.377 44.621 45.100 -0.170 0.000 0.898 166 G HN 0.287 nan 8.290 nan 0.000 0.551 167 T N -1.831 112.633 114.554 -0.150 0.000 2.950 167 T HA 0.905 5.254 4.350 -0.001 0.000 0.288 167 T C 1.241 175.880 174.700 -0.102 0.000 1.035 167 T CA 0.822 62.841 62.100 -0.134 0.000 1.028 167 T CB 1.427 70.237 68.868 -0.097 0.000 1.109 167 T HN 2.897 nan 8.240 nan 0.000 0.514 168 G N 1.445 110.194 108.800 -0.085 0.000 2.698 168 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.233 168 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.233 168 G C 0.051 174.912 174.900 -0.065 0.000 1.352 168 G CA -0.301 44.761 45.100 -0.063 0.000 0.879 168 G HN 2.052 nan 8.290 nan 0.000 0.567 169 S N -1.180 114.491 115.700 -0.048 0.000 2.566 169 S HA 0.396 4.866 4.470 -0.001 0.000 0.280 169 S C 0.157 174.721 174.600 -0.060 0.000 1.343 169 S CA 0.406 58.580 58.200 -0.043 0.000 1.036 169 S CB 1.588 64.772 63.200 -0.027 0.000 0.866 169 S HN 1.802 nan 8.310 nan 0.000 0.526 170 L N 1.630 122.814 121.223 -0.065 0.000 2.277 170 L HA 0.544 4.883 4.340 -0.001 0.000 0.284 170 L C -0.195 176.648 176.870 -0.045 0.000 1.028 170 L CA -0.512 54.281 54.840 -0.078 0.000 0.835 170 L CB 0.917 42.898 42.059 -0.130 0.000 1.215 170 L HN 0.779 nan 8.230 nan 0.000 0.425 171 K N 3.867 124.249 120.400 -0.030 0.000 2.349 171 K HA 0.539 4.859 4.320 -0.001 0.000 0.288 171 K C -0.838 175.841 176.600 0.133 0.000 1.058 171 K CA -0.250 56.054 56.287 0.030 0.000 0.953 171 K CB 0.618 33.098 32.500 -0.033 0.000 0.997 171 K HN 0.483 nan 8.250 nan 0.000 0.477 172 V N 1.783 121.821 119.914 0.206 0.000 3.001 172 V HA 0.764 4.884 4.120 -0.001 0.000 0.314 172 V C -1.038 175.217 176.094 0.267 0.000 1.099 172 V CA -1.120 61.332 62.300 0.253 0.000 0.989 172 V CB 1.840 33.669 31.823 0.011 0.000 1.040 172 V HN 0.883 nan 8.190 nan 0.000 0.434 173 R N 2.460 123.061 120.500 0.168 0.000 2.621 173 R HA 0.864 5.203 4.340 -0.001 0.000 0.284 173 R C -1.796 174.478 176.300 -0.043 0.000 0.998 173 R CA -0.842 55.241 56.100 -0.028 0.000 0.895 173 R CB 2.081 32.175 30.300 -0.344 0.000 1.195 173 R HN 0.626 nan 8.270 nan 0.000 0.450 174 M N 1.580 121.205 119.600 0.041 0.000 2.383 174 M HA 0.381 4.861 4.480 -0.001 0.000 0.325 174 M C -0.934 175.510 176.300 0.240 0.000 1.092 174 M CA -0.291 55.059 55.300 0.083 0.000 0.961 174 M CB 2.649 35.328 32.600 0.133 0.000 1.672 174 M HN 0.686 nan 8.290 nan 0.000 0.438 175 T N 1.415 116.042 114.554 0.123 0.000 2.792 175 T HA 0.520 4.869 4.350 -0.001 0.000 0.280 175 T C -0.591 174.021 174.700 -0.147 0.000 0.990 175 T CA -0.977 61.139 62.100 0.027 0.000 0.960 175 T CB 0.780 69.614 68.868 -0.057 0.000 0.939 175 T HN 0.706 nan 8.240 nan 0.000 0.439 176 D N 1.811 121.860 120.400 -0.586 0.000 2.433 176 D HA 0.163 4.802 4.640 -0.001 0.000 0.255 176 D C 1.255 177.275 176.300 -0.467 0.000 1.226 176 D CA -1.045 52.446 54.000 -0.849 0.000 1.015 176 D CB 0.649 40.470 40.800 -1.632 0.000 1.091 176 D HN 0.414 nan 8.370 nan 0.000 0.527 177 I N -0.794 119.498 120.570 -0.462 0.000 2.700 177 I HA -0.150 4.019 4.170 -0.001 0.000 0.261 177 I C 1.903 177.741 176.117 -0.464 0.000 1.219 177 I CA 0.734 61.785 61.300 -0.414 0.000 1.463 177 I CB 0.012 37.697 38.000 -0.526 0.000 1.092 177 I HN 0.257 nan 8.210 nan 0.000 0.452 178 R N 0.120 120.287 120.500 -0.555 0.000 2.300 178 R HA 0.205 4.544 4.340 -0.001 0.000 0.199 178 R C 1.333 177.483 176.300 -0.250 0.000 0.920 178 R CA 0.660 56.520 56.100 -0.401 0.000 1.046 178 R CB 0.319 30.326 30.300 -0.487 0.000 0.984 178 R HN 0.437 nan 8.270 nan 0.000 0.493 179 G N 1.458 110.107 108.800 -0.253 0.000 2.141 179 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.242 179 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.242 179 G C -0.290 174.519 174.900 -0.153 0.000 0.982 179 G CA -0.330 44.671 45.100 -0.165 0.000 0.662 179 G HN 0.025 nan 8.290 nan 0.000 0.527 180 K N 0.476 120.752 120.400 -0.207 0.000 2.350 180 K HA 0.559 4.879 4.320 -0.001 0.000 0.279 180 K C 0.314 176.913 176.600 -0.000 0.000 1.027 180 K CA -0.305 55.919 56.287 -0.106 0.000 0.969 180 K CB 1.859 34.299 32.500 -0.100 0.000 0.954 180 K HN 0.210 nan 8.250 nan 0.000 0.474 181 V N 3.233 123.180 119.914 0.054 0.000 2.495 181 V HA 0.419 4.538 4.120 -0.001 0.000 0.298 181 V C -0.177 175.989 176.094 0.121 0.000 1.031 181 V CA -0.998 61.352 62.300 0.083 0.000 0.871 181 V CB 1.798 33.595 31.823 -0.044 0.000 0.988 181 V HN 0.568 nan 8.190 nan 0.000 0.432 182 V N 2.044 122.060 119.914 0.171 0.000 2.823 182 V HA 0.732 4.851 4.120 -0.001 0.000 0.312 182 V C -0.703 175.425 176.094 0.057 0.000 1.072 182 V CA -0.965 61.384 62.300 0.082 0.000 0.937 182 V CB 2.098 33.937 31.823 0.027 0.000 1.013 182 V HN 0.780 nan 8.190 nan 0.000 0.430 183 K N 1.874 122.295 120.400 0.035 0.000 2.203 183 K HA 0.723 5.042 4.320 -0.001 0.000 0.251 183 K C -1.370 175.293 176.600 0.105 0.000 0.944 183 K CA -0.596 55.728 56.287 0.062 0.000 0.829 183 K CB 2.002 34.533 32.500 0.051 0.000 1.125 183 K HN 0.956 nan 8.250 nan 0.000 0.430 184 D N -0.154 120.334 120.400 0.146 0.000 2.643 184 D HA 0.383 5.022 4.640 -0.001 0.000 0.283 184 D C -1.525 174.849 176.300 0.124 0.000 1.242 184 D CA -0.218 53.885 54.000 0.170 0.000 0.863 184 D CB 2.350 43.326 40.800 0.293 0.000 1.382 184 D HN 0.373 nan 8.370 nan 0.000 0.444 185 T N 0.975 115.599 114.554 0.118 0.000 2.881 185 T HA 0.649 4.999 4.350 -0.001 0.000 0.290 185 T C -0.169 174.571 174.700 0.066 0.000 1.000 185 T CA -0.571 61.560 62.100 0.052 0.000 0.978 185 T CB 0.762 69.642 68.868 0.021 0.000 0.997 185 T HN 0.371 nan 8.240 nan 0.000 0.443 186 I N 0.708 121.267 120.570 -0.019 0.000 2.693 186 I HA 0.755 4.924 4.170 -0.001 0.000 0.303 186 I C -2.732 173.392 176.117 0.011 0.000 1.025 186 I CA -3.176 58.121 61.300 -0.005 0.000 1.086 186 I CB 1.782 39.688 38.000 -0.156 0.000 1.268 186 I HN 0.281 nan 8.210 nan 0.000 0.440 187 P HA 0.069 nan 4.420 nan 0.000 0.271 187 P C -1.119 176.191 177.300 0.018 0.000 1.244 187 P CA -0.368 62.758 63.100 0.042 0.000 0.793 187 P CB 0.304 32.047 31.700 0.071 0.000 0.984 188 K N 0.981 121.380 120.400 -0.003 0.000 2.440 188 K HA 0.147 4.466 4.320 -0.001 0.000 0.270 188 K C -0.177 176.420 176.600 -0.006 0.000 0.980 188 K CA -0.247 56.023 56.287 -0.029 0.000 0.953 188 K CB -0.226 32.249 32.500 -0.042 0.000 0.925 188 K HN 0.274 nan 8.250 nan 0.000 0.497 189 L N 2.852 124.049 121.223 -0.044 0.000 2.436 189 L HA 0.289 4.628 4.340 -0.001 0.000 0.265 189 L C -1.956 174.908 176.870 -0.010 0.000 1.168 189 L CA -2.395 52.438 54.840 -0.011 0.000 0.815 189 L CB 0.702 42.709 42.059 -0.086 0.000 1.109 189 L HN 0.624 nan 8.230 nan 0.000 0.462 190 P HA -0.005 nan 4.420 nan 0.000 0.270 190 P C -0.056 177.259 177.300 0.027 0.000 1.223 190 P CA -0.182 62.942 63.100 0.041 0.000 0.785 190 P CB 0.488 32.240 31.700 0.087 0.000 0.923 191 E N -0.596 119.637 120.200 0.054 0.000 2.481 191 E HA 0.036 4.385 4.350 -0.001 0.000 0.195 191 E C 0.391 177.141 176.600 0.249 0.000 1.047 191 E CA 0.813 57.280 56.400 0.111 0.000 0.867 191 E CB 0.240 30.009 29.700 0.115 0.000 0.858 191 E HN 0.250 nan 8.360 nan 0.000 0.513 192 S N -0.949 114.869 115.700 0.197 0.000 2.564 192 S HA 0.535 5.005 4.470 -0.001 0.000 0.274 192 S C -0.380 174.335 174.600 0.192 0.000 1.124 192 S CA -0.484 57.847 58.200 0.219 0.000 0.869 192 S CB 1.616 64.903 63.200 0.146 0.000 1.105 192 S HN 0.111 nan 8.310 nan 0.000 0.472 193 G N 2.216 111.138 108.800 0.203 0.000 2.272 193 G HA2 0.310 4.270 3.960 -0.001 0.000 0.247 193 G HA3 0.310 4.270 3.960 -0.001 0.000 0.247 193 G C 0.259 175.255 174.900 0.159 0.000 1.272 193 G CA 0.263 45.483 45.100 0.201 0.000 0.921 193 G HN 0.702 nan 8.290 nan 0.000 0.495 194 T N 0.687 115.352 114.554 0.185 0.000 2.930 194 T HA 0.189 4.539 4.350 -0.001 0.000 0.306 194 T C 1.895 176.678 174.700 0.138 0.000 1.045 194 T CA 0.364 62.565 62.100 0.168 0.000 1.134 194 T CB 0.452 69.472 68.868 0.254 0.000 0.961 194 T HN 0.728 nan 8.240 nan 0.000 0.545 195 S N 3.221 118.984 115.700 0.104 0.000 2.461 195 S HA 0.184 4.653 4.470 -0.001 0.000 0.228 195 S C 0.437 175.091 174.600 0.090 0.000 1.005 195 S CA 0.289 58.537 58.200 0.080 0.000 0.942 195 S CB 0.004 63.237 63.200 0.055 0.000 0.776 195 S HN 0.699 nan 8.310 nan 0.000 0.514 196 K N 0.661 121.135 120.400 0.124 0.000 2.426 196 K HA 0.735 5.054 4.320 -0.001 0.000 0.251 196 K C -0.771 175.955 176.600 0.210 0.000 0.941 196 K CA -0.547 55.822 56.287 0.136 0.000 0.808 196 K CB 2.081 34.652 32.500 0.119 0.000 1.265 196 K HN 0.197 nan 8.250 nan 0.000 0.432 197 A N 1.780 124.704 122.820 0.173 0.000 2.386 197 A HA 0.460 4.779 4.320 -0.001 0.000 0.248 197 A C -0.906 176.829 177.584 0.252 0.000 1.082 197 A CA 0.208 52.346 52.037 0.169 0.000 0.789 197 A CB -0.192 18.880 19.000 0.119 0.000 1.025 197 A HN 0.711 nan 8.150 nan 0.000 0.490 198 Y N -1.310 119.052 120.300 0.104 0.000 2.625 198 Y HA 0.749 5.299 4.550 -0.001 0.000 0.338 198 Y C -0.081 175.880 175.900 0.102 0.000 1.123 198 Y CA -0.567 57.587 58.100 0.090 0.000 1.046 198 Y CB 0.931 39.436 38.460 0.075 0.000 1.299 198 Y HN 0.750 nan 8.280 nan 0.000 0.464 199 T N -0.495 114.191 114.554 0.219 0.000 2.940 199 T HA 0.814 5.163 4.350 -0.001 0.000 0.288 199 T C -1.301 173.536 174.700 0.228 0.000 1.033 199 T CA -0.824 61.355 62.100 0.132 0.000 1.033 199 T CB 1.727 70.654 68.868 0.098 0.000 1.079 199 T HN 0.716 nan 8.240 nan 0.000 0.496 200 V N 3.240 123.269 119.914 0.191 0.000 2.709 200 V HA 0.546 4.666 4.120 -0.001 0.000 0.308 200 V C -2.340 173.852 176.094 0.164 0.000 1.062 200 V CA -2.210 60.225 62.300 0.225 0.000 0.901 200 V CB 2.263 34.252 31.823 0.277 0.000 1.003 200 V HN 0.879 nan 8.190 nan 0.000 0.425 201 P HA 0.257 nan 4.420 nan 0.000 0.271 201 P C -0.054 177.157 177.300 -0.149 0.000 1.216 201 P CA 0.255 63.324 63.100 -0.052 0.000 0.776 201 P CB 1.028 32.684 31.700 -0.072 0.000 0.881 202 G N 0.862 109.485 108.800 -0.295 0.000 2.521 202 G HA2 0.406 4.366 3.960 -0.001 0.000 0.323 202 G HA3 0.406 4.366 3.960 -0.001 0.000 0.323 202 G C -0.494 174.025 174.900 -0.635 0.000 1.211 202 G CA -0.422 44.504 45.100 -0.290 0.000 0.979 202 G HN 0.584 nan 8.290 nan 0.000 0.490 203 H N -1.834 117.250 119.070 0.024 0.000 3.078 203 H HA 0.343 4.898 4.556 -0.001 0.000 0.263 203 H C 0.366 175.615 175.328 -0.133 0.000 1.177 203 H CA 0.031 56.055 56.048 -0.040 0.000 1.128 203 H CB 0.776 30.542 29.762 0.007 0.000 1.623 203 H HN 0.453 nan 8.280 nan 0.000 0.592 204 V N -1.660 118.124 119.914 -0.216 0.000 3.130 204 V HA 0.748 4.868 4.120 -0.001 0.000 0.310 204 V C -0.999 174.554 176.094 -0.901 0.000 1.158 204 V CA -1.106 60.963 62.300 -0.385 0.000 1.029 204 V CB 2.743 34.406 31.823 -0.266 0.000 1.057 204 V HN 0.059 nan 8.190 nan 0.000 0.436 205 Q N 0.480 119.815 119.800 -0.775 0.000 2.418 205 Q HA 0.603 4.942 4.340 -0.001 0.000 0.282 205 Q C -1.374 174.364 176.000 -0.437 0.000 1.044 205 Q CA -0.637 54.643 55.803 -0.872 0.000 0.813 205 Q CB 1.906 30.413 28.738 -0.385 0.000 1.428 205 Q HN 0.730 nan 8.270 nan 0.000 0.402 206 F N 3.556 123.506 119.950 -0.000 0.000 2.553 206 F HA 0.239 4.766 4.527 -0.001 0.000 0.356 206 F C -1.292 174.567 175.800 0.099 0.000 1.142 206 F CA -0.956 57.128 58.000 0.141 0.000 1.322 206 F CB 0.280 39.469 39.000 0.316 0.000 1.126 206 F HN 0.430 nan 8.300 nan 0.000 0.599 207 P HA -0.017 nan 4.420 nan 0.000 0.270 207 P C -0.163 177.270 177.300 0.221 0.000 1.223 207 P CA -0.206 62.991 63.100 0.161 0.000 0.785 207 P CB 0.596 32.351 31.700 0.092 0.000 0.923 208 E N 0.000 120.296 120.200 0.161 0.000 2.725 208 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 208 E CA 0.000 56.510 56.400 0.183 0.000 0.976 208 E CB 0.000 29.759 29.700 0.098 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440