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 3h5k_1_B DATA FIRST_RESID 1 DATA SEQUENCE INTITYDAGN TTINKYATFM ESLRNEAKDP SLQcYGIPML PNNSSTIKYL DATA SEQUENCE LVKLQGASQK TITLMLRRNN LYVMGYSDPF NGNcRYHIFN DITGTERTNV DATA SEQUENCE ENTLcSSSSS RDAKPINYNS LYSTLEKKAE VNSRSQVQLG IQILSSDIGK DATA SEQUENCE ISGQSSFTDK TEAKFLLVAI QMVSEAARFK YIENQVKTNF NRDFSPNDKI DATA SEQUENCE LDLEENWGKI STAIHDATNG ALPKPLELKN ADGTKWIVLR VDEIKPDMGL DATA SEQUENCE LNYVNGTcQT T 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.156 176.117 0.065 0.000 1.063 1 I CA 0.000 61.342 61.300 0.069 0.000 1.566 1 I CB 0.000 38.057 38.000 0.095 0.000 1.214 2 N N 3.572 122.313 118.700 0.069 0.000 2.487 2 N HA 0.503 5.243 4.740 -0.000 0.000 0.292 2 N C -1.131 174.430 175.510 0.085 0.000 1.108 2 N CA -0.293 52.798 53.050 0.069 0.000 0.956 2 N CB 1.832 40.356 38.487 0.062 0.000 1.176 2 N HN 0.459 nan 8.380 nan 0.000 0.484 3 T N 2.058 116.663 114.554 0.085 0.000 2.771 3 T HA 0.460 4.810 4.350 -0.000 0.000 0.281 3 T C 0.183 174.953 174.700 0.118 0.000 0.982 3 T CA -0.520 61.641 62.100 0.102 0.000 0.978 3 T CB 0.783 69.705 68.868 0.089 0.000 0.930 3 T HN 0.171 nan 8.240 nan 0.000 0.447 4 I N 4.173 124.837 120.570 0.157 0.000 2.377 4 I HA 0.380 4.550 4.170 -0.000 0.000 0.293 4 I C 0.940 177.196 176.117 0.231 0.000 0.987 4 I CA -0.722 60.706 61.300 0.215 0.000 1.185 4 I CB 1.157 39.316 38.000 0.265 0.000 1.341 4 I HN 0.706 nan 8.210 nan 0.000 0.455 5 T N 3.470 118.132 114.554 0.180 0.000 2.888 5 T HA 0.678 5.028 4.350 -0.000 0.000 0.284 5 T C -1.111 173.569 174.700 -0.033 0.000 1.017 5 T CA -0.729 61.415 62.100 0.074 0.000 1.022 5 T CB 2.184 71.081 68.868 0.049 0.000 1.013 5 T HN 0.423 nan 8.240 nan 0.000 0.465 6 Y N 1.335 121.418 120.300 -0.361 0.000 2.399 6 Y HA 0.451 5.001 4.550 -0.000 0.000 0.327 6 Y C -1.731 174.015 175.900 -0.255 0.000 1.111 6 Y CA -1.298 56.492 58.100 -0.517 0.000 1.047 6 Y CB 1.958 39.579 38.460 -1.398 0.000 1.259 6 Y HN 0.833 nan 8.280 nan 0.000 0.434 7 D N 4.661 124.610 120.400 -0.751 0.000 2.456 7 D HA 0.425 5.065 4.640 -0.000 0.000 0.219 7 D C 0.497 176.297 176.300 -0.834 0.000 1.126 7 D CA 0.357 54.017 54.000 -0.566 0.000 0.890 7 D CB 1.357 41.972 40.800 -0.308 0.000 1.025 7 D HN 0.712 nan 8.370 nan 0.000 0.511 8 A N 2.784 125.238 122.820 -0.609 0.000 2.168 8 A HA 0.133 4.453 4.320 -0.000 0.000 0.215 8 A C 1.905 179.373 177.584 -0.193 0.000 1.152 8 A CA 1.028 52.859 52.037 -0.344 0.000 0.716 8 A CB -0.106 18.873 19.000 -0.035 0.000 0.794 8 A HN 0.571 nan 8.150 nan 0.000 0.465 9 G N -1.102 107.592 108.800 -0.178 0.000 2.623 9 G HA2 0.065 4.025 3.960 -0.000 0.000 0.214 9 G HA3 0.065 4.025 3.960 -0.000 0.000 0.214 9 G C 0.401 175.246 174.900 -0.091 0.000 1.138 9 G CA 0.454 45.487 45.100 -0.111 0.000 0.794 9 G HN 0.426 nan 8.290 nan 0.000 0.535 10 N N -0.573 118.061 118.700 -0.110 0.000 2.664 10 N HA 0.332 5.072 4.740 -0.000 0.000 0.268 10 N C -1.515 173.965 175.510 -0.050 0.000 1.222 10 N CA -0.175 52.840 53.050 -0.059 0.000 0.805 10 N CB 1.449 39.905 38.487 -0.051 0.000 1.399 10 N HN -0.030 nan 8.380 nan 0.000 0.547 11 T N 0.299 114.872 114.554 0.031 0.000 2.731 11 T HA 0.761 5.111 4.350 -0.000 0.000 0.300 11 T C -1.276 173.585 174.700 0.268 0.000 1.283 11 T CA -0.166 62.011 62.100 0.128 0.000 1.005 11 T CB 1.107 70.057 68.868 0.136 0.000 1.420 11 T HN 0.526 nan 8.240 nan 0.000 0.503 12 T N -0.748 113.998 114.554 0.319 0.000 2.864 12 T HA 0.548 4.898 4.350 -0.000 0.000 0.299 12 T C 1.288 175.893 174.700 -0.159 0.000 1.166 12 T CA -0.776 61.410 62.100 0.143 0.000 1.007 12 T CB 0.795 69.695 68.868 0.054 0.000 1.219 12 T HN 0.443 nan 8.240 nan 0.000 0.506 13 I N 0.980 121.157 120.570 -0.655 0.000 2.208 13 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 13 I C 2.682 178.664 176.117 -0.225 0.000 1.097 13 I CA 1.573 62.366 61.300 -0.844 0.000 1.363 13 I CB -0.429 37.186 38.000 -0.641 0.000 1.051 13 I HN 0.715 nan 8.210 nan 0.000 0.413 14 N N 1.088 119.725 118.700 -0.105 0.000 2.120 14 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 14 N C 1.744 177.305 175.510 0.086 0.000 1.024 14 N CA 1.513 54.560 53.050 -0.004 0.000 0.852 14 N CB -0.005 38.483 38.487 0.002 0.000 1.003 14 N HN 0.204 nan 8.380 nan 0.000 0.424 15 K N -1.180 119.314 120.400 0.158 0.000 2.097 15 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 15 K C 1.807 178.662 176.600 0.426 0.000 1.049 15 K CA 1.154 57.612 56.287 0.285 0.000 0.933 15 K CB -0.300 32.386 32.500 0.310 0.000 0.717 15 K HN 0.280 nan 8.250 nan 0.000 0.442 16 Y N 1.357 121.846 120.300 0.315 0.000 2.200 16 Y HA -0.195 4.355 4.550 -0.000 0.000 0.290 16 Y C 2.169 178.128 175.900 0.098 0.000 1.137 16 Y CA 1.169 59.375 58.100 0.178 0.000 1.163 16 Y CB -0.397 38.251 38.460 0.312 0.000 0.988 16 Y HN 0.036 nan 8.280 nan 0.000 0.518 17 A N -0.797 122.060 122.820 0.062 0.000 1.908 17 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 17 A C 2.248 179.794 177.584 -0.064 0.000 1.181 17 A CA 2.407 54.413 52.037 -0.053 0.000 0.627 17 A CB -1.345 17.651 19.000 -0.006 0.000 0.818 17 A HN 0.490 nan 8.150 nan 0.000 0.445 18 T N -0.737 113.833 114.554 0.027 0.000 2.821 18 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 18 T C 1.597 176.338 174.700 0.068 0.000 1.046 18 T CA 1.456 63.586 62.100 0.050 0.000 1.139 18 T CB -0.379 68.546 68.868 0.096 0.000 0.871 18 T HN 0.497 nan 8.240 nan 0.000 0.454 19 F N 2.094 121.988 119.950 -0.093 0.000 2.095 19 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 19 F C 2.070 177.738 175.800 -0.220 0.000 1.104 19 F CA 1.191 59.108 58.000 -0.139 0.000 1.232 19 F CB -0.534 38.310 39.000 -0.261 0.000 0.987 19 F HN -0.002 nan 8.300 nan 0.000 0.475 20 M N 0.347 119.601 119.600 -0.576 0.000 2.117 20 M HA -0.200 4.280 4.480 -0.000 0.000 0.262 20 M C 2.141 178.237 176.300 -0.340 0.000 1.065 20 M CA 1.685 56.611 55.300 -0.624 0.000 1.114 20 M CB -1.336 30.935 32.600 -0.549 0.000 1.361 20 M HN 0.281 nan 8.290 nan 0.000 0.408 21 E N -0.354 119.726 120.200 -0.201 0.000 2.110 21 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 21 E C 2.115 178.663 176.600 -0.085 0.000 0.988 21 E CA 1.481 57.815 56.400 -0.109 0.000 0.804 21 E CB 0.018 29.684 29.700 -0.057 0.000 0.745 21 E HN 0.393 nan 8.360 nan 0.000 0.458 22 S N 0.884 116.543 115.700 -0.068 0.000 2.368 22 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 22 S C 1.857 176.426 174.600 -0.050 0.000 1.029 22 S CA 0.622 58.812 58.200 -0.017 0.000 0.988 22 S CB -0.180 63.059 63.200 0.065 0.000 0.838 22 S HN 0.135 nan 8.310 nan 0.000 0.462 23 L N 2.199 123.328 121.223 -0.158 0.000 2.017 23 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 23 L C 2.192 178.993 176.870 -0.116 0.000 1.073 23 L CA 1.710 56.445 54.840 -0.174 0.000 0.745 23 L CB -0.592 41.227 42.059 -0.401 0.000 0.894 23 L HN 0.129 nan 8.230 nan 0.000 0.432 24 R N -0.672 119.748 120.500 -0.133 0.000 2.081 24 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 24 R C 1.971 178.251 176.300 -0.034 0.000 1.131 24 R CA 1.427 57.480 56.100 -0.078 0.000 0.960 24 R CB -0.495 29.757 30.300 -0.079 0.000 0.856 24 R HN 0.427 nan 8.270 nan 0.000 0.436 25 N N 0.452 119.133 118.700 -0.031 0.000 2.244 25 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 25 N C 1.410 176.922 175.510 0.003 0.000 1.016 25 N CA 0.961 54.006 53.050 -0.008 0.000 0.866 25 N CB 0.019 38.503 38.487 -0.005 0.000 0.980 25 N HN 0.193 nan 8.380 nan 0.000 0.430 26 E N 0.250 120.452 120.200 0.004 0.000 2.230 26 E HA 0.104 4.454 4.350 -0.000 0.000 0.192 26 E C 1.617 178.229 176.600 0.020 0.000 0.987 26 E CA 0.295 56.706 56.400 0.018 0.000 0.841 26 E CB -0.011 29.707 29.700 0.031 0.000 0.783 26 E HN 0.303 nan 8.360 nan 0.000 0.481 27 A N 1.924 124.752 122.820 0.014 0.000 1.935 27 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 27 A C 1.293 178.897 177.584 0.032 0.000 1.178 27 A CA 0.397 52.450 52.037 0.026 0.000 0.640 27 A CB -0.336 18.679 19.000 0.025 0.000 0.825 27 A HN 0.195 nan 8.150 nan 0.000 0.447 28 K N 1.220 121.637 120.400 0.028 0.000 2.414 28 K HA 0.053 4.373 4.320 -0.000 0.000 0.272 28 K C -0.616 176.003 176.600 0.032 0.000 0.993 28 K CA -0.260 56.050 56.287 0.039 0.000 0.964 28 K CB 0.429 32.948 32.500 0.033 0.000 0.925 28 K HN 0.249 nan 8.250 nan 0.000 0.487 29 D N 2.443 122.868 120.400 0.042 0.000 2.455 29 D HA 0.003 4.643 4.640 -0.000 0.000 0.241 29 D C -1.457 174.858 176.300 0.026 0.000 1.138 29 D CA -1.524 52.495 54.000 0.031 0.000 0.877 29 D CB 1.059 41.891 40.800 0.053 0.000 1.187 29 D HN 0.351 nan 8.370 nan 0.000 0.451 30 P HA -0.102 nan 4.420 nan 0.000 0.221 30 P C 0.779 178.088 177.300 0.015 0.000 1.145 30 P CA 1.062 64.170 63.100 0.013 0.000 0.795 30 P CB 0.287 31.991 31.700 0.007 0.000 0.775 31 S N -2.786 112.926 115.700 0.020 0.000 2.741 31 S HA 0.154 4.624 4.470 -0.000 0.000 0.245 31 S C 0.653 175.268 174.600 0.025 0.000 1.083 31 S CA -0.290 57.921 58.200 0.018 0.000 0.873 31 S CB -0.695 62.514 63.200 0.015 0.000 0.814 31 S HN -0.051 nan 8.310 nan 0.000 0.476 32 L N 3.443 124.692 121.223 0.043 0.000 2.499 32 L HA 0.324 4.664 4.340 -0.000 0.000 0.273 32 L C 0.042 176.939 176.870 0.045 0.000 1.195 32 L CA 0.264 55.137 54.840 0.056 0.000 0.882 32 L CB 0.133 42.253 42.059 0.101 0.000 1.133 32 L HN 0.545 nan 8.230 nan 0.000 0.483 33 Q N 2.652 122.470 119.800 0.030 0.000 2.527 33 Q HA 0.591 4.931 4.340 -0.000 0.000 0.280 33 Q C -1.901 174.101 176.000 0.004 0.000 0.977 33 Q CA -1.026 54.792 55.803 0.026 0.000 0.837 33 Q CB 1.800 30.548 28.738 0.016 0.000 1.454 33 Q HN 0.498 nan 8.270 nan 0.000 0.387 34 c N 1.431 120.049 118.600 0.029 0.000 2.482 34 c HA 0.535 5.105 4.570 -0.000 0.000 0.317 34 c C -0.776 173.379 174.090 0.108 0.000 1.197 34 c CA -0.416 55.917 56.329 0.006 0.000 1.432 34 c CB -0.482 42.079 42.510 0.084 0.000 2.062 34 c HN 0.983 nan 8.230 nan 0.000 0.471 35 Y N 1.384 121.671 120.300 -0.021 0.000 3.396 35 Y HA -0.221 4.329 4.550 -0.000 0.000 0.214 35 Y C 1.568 177.471 175.900 0.005 0.000 1.203 35 Y CA 2.010 60.105 58.100 -0.009 0.000 1.401 35 Y CB -1.534 36.922 38.460 -0.008 0.000 1.409 35 Y HN 1.471 nan 8.280 nan 0.000 0.594 36 G N -0.679 108.162 108.800 0.069 0.000 2.162 36 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 36 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 36 G C 0.040 174.981 174.900 0.067 0.000 0.976 36 G CA 0.110 45.245 45.100 0.058 0.000 0.655 36 G HN 0.545 nan 8.290 nan 0.000 0.533 37 I N 2.515 123.136 120.570 0.084 0.000 2.339 37 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 37 I C -1.814 174.341 176.117 0.063 0.000 0.994 37 I CA -2.619 58.727 61.300 0.077 0.000 1.191 37 I CB 1.782 39.839 38.000 0.096 0.000 1.343 37 I HN -0.137 nan 8.210 nan 0.000 0.458 38 P HA 0.076 nan 4.420 nan 0.000 0.269 38 P C -0.865 176.474 177.300 0.065 0.000 1.209 38 P CA -0.262 62.868 63.100 0.049 0.000 0.776 38 P CB 0.995 32.718 31.700 0.039 0.000 0.876 39 M N 2.871 122.511 119.600 0.068 0.000 2.436 39 M HA 0.332 4.812 4.480 -0.000 0.000 0.331 39 M C -0.657 175.708 176.300 0.108 0.000 1.135 39 M CA -1.128 54.221 55.300 0.082 0.000 0.987 39 M CB 1.091 33.732 32.600 0.068 0.000 1.687 39 M HN 0.152 nan 8.290 nan 0.000 0.445 40 L N 5.296 126.601 121.223 0.138 0.000 2.473 40 L HA 0.362 4.702 4.340 -0.000 0.000 0.268 40 L C -1.967 174.989 176.870 0.143 0.000 1.215 40 L CA -1.700 53.224 54.840 0.140 0.000 0.823 40 L CB 0.087 42.259 42.059 0.188 0.000 1.099 40 L HN 0.540 nan 8.230 nan 0.000 0.483 41 P HA 0.081 nan 4.420 nan 0.000 0.274 41 P C -1.162 175.963 177.300 -0.292 0.000 1.256 41 P CA -0.601 62.457 63.100 -0.071 0.000 0.795 41 P CB 0.407 32.054 31.700 -0.088 0.000 1.038 42 N N 0.368 118.650 118.700 -0.696 0.000 2.285 42 N HA -0.026 4.714 4.740 -0.000 0.000 0.262 42 N C 0.687 175.968 175.510 -0.382 0.000 1.299 42 N CA -0.017 52.526 53.050 -0.846 0.000 0.930 42 N CB -1.231 36.616 38.487 -1.066 0.000 1.157 42 N HN 0.342 nan 8.380 nan 0.000 0.532 43 N N -1.552 116.971 118.700 -0.296 0.000 2.364 43 N HA -0.072 4.667 4.740 -0.000 0.000 0.183 43 N C 0.203 175.607 175.510 -0.177 0.000 1.022 43 N CA 0.802 53.737 53.050 -0.192 0.000 0.883 43 N CB -0.044 38.358 38.487 -0.141 0.000 0.965 43 N HN 0.448 nan 8.380 nan 0.000 0.438 44 S N 0.123 115.712 115.700 -0.185 0.000 2.577 44 S HA 0.045 4.514 4.470 -0.000 0.000 0.219 44 S C 0.530 175.052 174.600 -0.129 0.000 0.962 44 S CA -0.437 57.679 58.200 -0.140 0.000 0.921 44 S CB 0.092 63.218 63.200 -0.122 0.000 0.789 44 S HN 0.298 nan 8.310 nan 0.000 0.497 45 S N 1.054 116.667 115.700 -0.146 0.000 2.572 45 S HA 0.134 4.604 4.470 -0.000 0.000 0.279 45 S C 1.266 175.800 174.600 -0.110 0.000 1.341 45 S CA -0.363 57.766 58.200 -0.119 0.000 1.043 45 S CB 0.613 63.743 63.200 -0.117 0.000 0.887 45 S HN 0.181 nan 8.310 nan 0.000 0.516 46 T N 1.676 116.182 114.554 -0.080 0.000 2.652 46 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 46 T C 0.837 175.492 174.700 -0.076 0.000 1.039 46 T CA 1.363 63.424 62.100 -0.065 0.000 1.153 46 T CB -0.431 68.413 68.868 -0.041 0.000 0.863 46 T HN 0.707 nan 8.240 nan 0.000 0.428 47 I N 1.820 122.346 120.570 -0.073 0.000 2.291 47 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 47 I C 0.882 176.911 176.117 -0.147 0.000 1.064 47 I CA -0.281 60.974 61.300 -0.074 0.000 1.269 47 I CB 0.611 38.595 38.000 -0.025 0.000 1.418 47 I HN -0.023 nan 8.210 nan 0.000 0.485 48 K N 5.531 125.756 120.400 -0.291 0.000 2.262 48 K HA 0.095 4.415 4.320 -0.000 0.000 0.200 48 K C -0.724 175.521 176.600 -0.591 0.000 1.049 48 K CA 0.748 56.690 56.287 -0.575 0.000 0.979 48 K CB 0.309 32.200 32.500 -1.016 0.000 0.773 48 K HN 0.485 nan 8.250 nan 0.000 0.474 49 Y N -0.081 120.235 120.300 0.026 0.000 2.665 49 Y HA 0.451 5.001 4.550 -0.000 0.000 0.336 49 Y C -0.428 175.499 175.900 0.046 0.000 1.085 49 Y CA -1.747 56.378 58.100 0.042 0.000 1.096 49 Y CB 1.017 39.505 38.460 0.047 0.000 1.301 49 Y HN -0.230 nan 8.280 nan 0.000 0.493 50 L N -0.604 120.761 121.223 0.237 0.000 2.415 50 L HA 0.798 5.138 4.340 -0.000 0.000 0.256 50 L C -1.740 175.224 176.870 0.157 0.000 1.010 50 L CA -1.057 53.879 54.840 0.160 0.000 0.826 50 L CB 1.810 43.941 42.059 0.119 0.000 1.405 50 L HN 0.468 nan 8.230 nan 0.000 0.410 51 L N 1.657 122.962 121.223 0.137 0.000 2.325 51 L HA 0.774 5.114 4.340 -0.000 0.000 0.278 51 L C -0.905 176.058 176.870 0.155 0.000 1.023 51 L CA -1.070 53.852 54.840 0.136 0.000 0.811 51 L CB 2.104 44.232 42.059 0.116 0.000 1.249 51 L HN 0.455 nan 8.230 nan 0.000 0.431 52 V N 3.051 123.070 119.914 0.174 0.000 2.376 52 V HA 0.271 4.391 4.120 -0.000 0.000 0.287 52 V C -0.119 176.084 176.094 0.182 0.000 1.015 52 V CA -0.754 61.677 62.300 0.218 0.000 0.834 52 V CB 1.681 33.671 31.823 0.278 0.000 1.001 52 V HN 0.609 nan 8.190 nan 0.000 0.428 53 K N 5.755 126.243 120.400 0.146 0.000 2.264 53 K HA 0.602 4.922 4.320 -0.000 0.000 0.277 53 K C -1.070 175.568 176.600 0.063 0.000 1.067 53 K CA -0.438 55.910 56.287 0.102 0.000 0.900 53 K CB 0.631 33.178 32.500 0.079 0.000 1.124 53 K HN 0.605 nan 8.250 nan 0.000 0.469 54 L N 3.684 124.949 121.223 0.071 0.000 2.309 54 L HA 0.391 4.731 4.340 -0.000 0.000 0.282 54 L C -0.080 176.787 176.870 -0.004 0.000 1.036 54 L CA -0.709 54.153 54.840 0.037 0.000 0.806 54 L CB 1.723 43.848 42.059 0.109 0.000 1.220 54 L HN 0.616 nan 8.230 nan 0.000 0.429 55 Q N 0.914 120.674 119.800 -0.067 0.000 2.342 55 Q HA 0.688 5.028 4.340 -0.000 0.000 0.267 55 Q C -0.532 175.413 176.000 -0.092 0.000 1.038 55 Q CA -0.360 55.397 55.803 -0.076 0.000 0.832 55 Q CB 2.509 31.192 28.738 -0.093 0.000 1.323 55 Q HN 0.816 nan 8.270 nan 0.000 0.448 56 G N 0.849 109.605 108.800 -0.075 0.000 3.187 56 G HA2 0.612 4.572 3.960 -0.000 0.000 0.175 56 G HA3 0.612 4.572 3.960 -0.000 0.000 0.175 56 G C -1.201 173.658 174.900 -0.068 0.000 1.112 56 G CA -0.217 44.839 45.100 -0.073 0.000 0.821 56 G HN 0.754 nan 8.290 nan 0.000 0.636 57 A N -0.503 122.279 122.820 -0.064 0.000 2.540 57 A HA 0.466 4.786 4.320 -0.000 0.000 0.239 57 A C 1.325 178.881 177.584 -0.047 0.000 1.061 57 A CA 1.289 53.293 52.037 -0.054 0.000 0.758 57 A CB -0.551 18.417 19.000 -0.054 0.000 0.991 57 A HN 1.802 nan 8.150 nan 0.000 0.502 58 S N 0.655 116.332 115.700 -0.038 0.000 3.521 58 S HA -0.257 4.213 4.470 -0.000 0.000 0.328 58 S C 0.609 175.191 174.600 -0.029 0.000 1.165 58 S CA 1.546 59.729 58.200 -0.029 0.000 0.941 58 S CB -1.490 61.696 63.200 -0.023 0.000 0.951 58 S HN 1.312 nan 8.310 nan 0.000 0.539 59 Q N -2.064 117.713 119.800 -0.037 0.000 2.460 59 Q HA -0.182 4.158 4.340 -0.000 0.000 0.248 59 Q C 0.031 176.013 176.000 -0.031 0.000 0.847 59 Q CA 1.916 57.697 55.803 -0.037 0.000 1.214 59 Q CB -1.288 27.433 28.738 -0.028 0.000 1.523 59 Q HN 0.794 nan 8.270 nan 0.000 0.602 60 K N 0.744 121.124 120.400 -0.034 0.000 2.258 60 K HA 0.449 4.769 4.320 -0.000 0.000 0.264 60 K C 0.529 177.108 176.600 -0.035 0.000 1.007 60 K CA 0.603 56.873 56.287 -0.029 0.000 0.941 60 K CB 0.722 33.199 32.500 -0.038 0.000 0.966 60 K HN 0.288 nan 8.250 nan 0.000 0.480 61 T N -0.975 113.570 114.554 -0.016 0.000 2.908 61 T HA 0.694 5.043 4.350 -0.000 0.000 0.290 61 T C -0.247 174.457 174.700 0.007 0.000 1.034 61 T CA -0.915 61.183 62.100 -0.003 0.000 1.010 61 T CB 0.873 69.752 68.868 0.018 0.000 1.068 61 T HN 0.394 nan 8.240 nan 0.000 0.481 62 I N 1.280 121.866 120.570 0.027 0.000 2.619 62 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 62 I C -0.531 175.668 176.117 0.136 0.000 1.100 62 I CA -0.874 60.471 61.300 0.075 0.000 1.043 62 I CB 2.833 40.821 38.000 -0.021 0.000 1.239 62 I HN 0.710 nan 8.210 nan 0.000 0.420 63 T N 6.547 121.213 114.554 0.186 0.000 2.770 63 T HA 0.531 4.881 4.350 -0.000 0.000 0.283 63 T C -0.165 174.676 174.700 0.235 0.000 0.988 63 T CA -0.449 61.761 62.100 0.183 0.000 0.957 63 T CB 0.762 69.718 68.868 0.148 0.000 0.930 63 T HN 0.241 nan 8.240 nan 0.000 0.443 64 L N 3.549 124.902 121.223 0.217 0.000 2.326 64 L HA 0.545 4.884 4.340 -0.000 0.000 0.278 64 L C 0.236 177.214 176.870 0.180 0.000 1.092 64 L CA -0.626 54.347 54.840 0.221 0.000 0.810 64 L CB 1.118 43.290 42.059 0.187 0.000 1.153 64 L HN 0.489 nan 8.230 nan 0.000 0.439 65 M N 3.722 123.423 119.600 0.167 0.000 2.180 65 M HA 0.448 4.928 4.480 -0.000 0.000 0.350 65 M C -1.536 174.852 176.300 0.148 0.000 1.125 65 M CA -0.633 54.740 55.300 0.122 0.000 1.031 65 M CB 1.098 33.721 32.600 0.040 0.000 1.623 65 M HN 0.344 nan 8.290 nan 0.000 0.451 66 L N 4.720 126.044 121.223 0.169 0.000 2.346 66 L HA 0.553 4.893 4.340 -0.000 0.000 0.276 66 L C -0.113 176.920 176.870 0.270 0.000 1.006 66 L CA -0.263 54.694 54.840 0.194 0.000 0.817 66 L CB 1.773 43.923 42.059 0.152 0.000 1.272 66 L HN 0.654 nan 8.230 nan 0.000 0.421 67 R N 1.842 122.519 120.500 0.295 0.000 2.347 67 R HA 0.163 4.503 4.340 -0.000 0.000 0.304 67 R C 1.152 177.559 176.300 0.178 0.000 1.072 67 R CA -0.040 56.249 56.100 0.314 0.000 0.980 67 R CB 0.558 31.014 30.300 0.261 0.000 0.986 67 R HN 0.610 nan 8.270 nan 0.000 0.448 68 R N 2.863 123.421 120.500 0.097 0.000 2.092 68 R HA -0.179 4.161 4.340 -0.000 0.000 0.231 68 R C 1.734 178.071 176.300 0.062 0.000 1.119 68 R CA 2.055 58.190 56.100 0.058 0.000 0.970 68 R CB -0.182 30.116 30.300 -0.003 0.000 0.864 68 R HN 0.704 nan 8.270 nan 0.000 0.440 69 N N 0.596 119.309 118.700 0.021 0.000 2.205 69 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 69 N C 0.469 176.055 175.510 0.127 0.000 1.015 69 N CA 1.873 54.935 53.050 0.020 0.000 0.862 69 N CB 0.049 38.503 38.487 -0.056 0.000 0.986 69 N HN 0.427 nan 8.380 nan 0.000 0.429 70 N N -1.210 117.600 118.700 0.182 0.000 2.036 70 N HA 0.081 4.821 4.740 -0.000 0.000 0.228 70 N C 0.032 175.785 175.510 0.405 0.000 1.368 70 N CA 0.045 53.317 53.050 0.370 0.000 0.846 70 N CB -0.089 38.494 38.487 0.161 0.000 1.145 70 N HN 0.153 nan 8.380 nan 0.000 0.502 71 L N -0.532 120.842 121.223 0.251 0.000 4.625 71 L HA -0.275 4.065 4.340 -0.000 0.000 0.428 71 L C -0.747 176.247 176.870 0.207 0.000 1.129 71 L CA 0.610 55.545 54.840 0.158 0.000 0.978 71 L CB -1.784 40.274 42.059 -0.001 0.000 2.043 71 L HN 0.165 nan 8.230 nan 0.000 0.847 72 Y N 0.156 120.480 120.300 0.040 0.000 2.610 72 Y HA 0.171 4.721 4.550 -0.000 0.000 0.332 72 Y C 0.876 176.813 175.900 0.061 0.000 1.201 72 Y CA -0.137 57.975 58.100 0.020 0.000 1.465 72 Y CB 0.455 38.932 38.460 0.028 0.000 1.283 72 Y HN -0.211 nan 8.280 nan 0.000 0.563 73 V N 6.350 126.341 119.914 0.128 0.000 2.455 73 V HA 0.012 4.132 4.120 -0.000 0.000 0.273 73 V C 0.770 177.060 176.094 0.326 0.000 1.045 73 V CA 0.100 62.523 62.300 0.206 0.000 0.976 73 V CB 0.818 32.759 31.823 0.198 0.000 0.993 73 V HN 0.895 nan 8.190 nan 0.000 0.475 74 M N 3.173 122.962 119.600 0.314 0.000 2.514 74 M HA 0.401 4.881 4.480 -0.000 0.000 0.258 74 M C 0.897 177.414 176.300 0.361 0.000 1.159 74 M CA 0.670 56.179 55.300 0.348 0.000 1.116 74 M CB 0.765 33.469 32.600 0.174 0.000 1.333 74 M HN 0.810 nan 8.290 nan 0.000 0.487 75 G N -0.180 108.763 108.800 0.238 0.000 2.342 75 G HA2 0.453 4.413 3.960 -0.000 0.000 0.297 75 G HA3 0.453 4.413 3.960 -0.000 0.000 0.297 75 G C -2.315 172.712 174.900 0.211 0.000 1.313 75 G CA -0.783 44.374 45.100 0.095 0.000 0.830 75 G HN 0.253 nan 8.290 nan 0.000 0.506 76 Y N -1.144 119.196 120.300 0.066 0.000 2.625 76 Y HA 0.856 5.406 4.550 -0.000 0.000 0.338 76 Y C -0.187 175.835 175.900 0.205 0.000 1.123 76 Y CA -0.857 57.309 58.100 0.109 0.000 1.046 76 Y CB 1.545 40.059 38.460 0.090 0.000 1.299 76 Y HN 1.163 nan 8.280 nan 0.000 0.464 77 S N 0.719 116.595 115.700 0.294 0.000 2.599 77 S HA 0.773 5.243 4.470 -0.000 0.000 0.294 77 S C -1.679 173.105 174.600 0.306 0.000 1.094 77 S CA -0.522 57.833 58.200 0.258 0.000 0.931 77 S CB 2.308 65.620 63.200 0.188 0.000 1.093 77 S HN 1.014 nan 8.310 nan 0.000 0.488 78 D N -0.503 120.069 120.400 0.286 0.000 2.756 78 D HA 0.440 5.080 4.640 -0.000 0.000 0.226 78 D C -3.451 172.974 176.300 0.210 0.000 1.186 78 D CA -1.863 52.273 54.000 0.226 0.000 0.845 78 D CB 1.432 42.359 40.800 0.212 0.000 1.610 78 D HN 0.252 nan 8.370 nan 0.000 0.465 79 P HA 0.229 nan 4.420 nan 0.000 0.270 79 P C -1.122 176.317 177.300 0.231 0.000 1.242 79 P CA -0.089 63.101 63.100 0.151 0.000 0.768 79 P CB -0.137 31.618 31.700 0.092 0.000 0.820 80 F N 4.032 124.010 119.950 0.046 0.000 2.617 80 F HA 0.351 4.878 4.527 -0.000 0.000 0.325 80 F C -0.049 175.762 175.800 0.017 0.000 1.179 80 F CA -0.700 57.323 58.000 0.038 0.000 0.965 80 F CB 0.880 39.910 39.000 0.051 0.000 1.232 80 F HN 0.200 nan 8.300 nan 0.000 0.461 81 N N 4.053 122.354 118.700 -0.664 0.000 2.721 81 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 81 N C 0.997 176.350 175.510 -0.261 0.000 1.072 81 N CA 1.697 54.404 53.050 -0.573 0.000 0.710 81 N CB -1.280 36.677 38.487 -0.883 0.000 0.993 81 N HN 1.501 nan 8.380 nan 0.000 0.547 82 G N -1.732 106.985 108.800 -0.139 0.000 2.176 82 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.253 82 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.253 82 G C -0.009 174.878 174.900 -0.022 0.000 0.979 82 G CA 0.510 45.572 45.100 -0.063 0.000 0.641 82 G HN 0.918 nan 8.290 nan 0.000 0.530 83 N N -1.298 117.400 118.700 -0.003 0.000 2.402 83 N HA 0.560 5.300 4.740 -0.000 0.000 0.294 83 N C -0.054 175.514 175.510 0.097 0.000 1.203 83 N CA -0.426 52.653 53.050 0.048 0.000 0.838 83 N CB 1.255 39.773 38.487 0.051 0.000 1.306 83 N HN 0.492 nan 8.380 nan 0.000 0.510 84 c N 1.053 119.715 118.600 0.103 0.000 2.520 84 c HA 0.316 4.886 4.570 -0.000 0.000 0.369 84 c C 0.553 174.733 174.090 0.150 0.000 1.244 84 c CA -0.560 55.847 56.329 0.129 0.000 1.677 84 c CB -1.762 40.817 42.510 0.116 0.000 2.324 84 c HN 0.711 nan 8.230 nan 0.000 0.557 85 R N 5.392 125.970 120.500 0.130 0.000 2.196 85 R HA 0.386 4.726 4.340 -0.000 0.000 0.340 85 R C -0.933 175.288 176.300 -0.132 0.000 1.043 85 R CA -0.373 55.707 56.100 -0.034 0.000 0.883 85 R CB 0.362 30.662 30.300 -0.001 0.000 1.078 85 R HN 0.849 nan 8.270 nan 0.000 0.462 86 Y N 1.505 121.641 120.300 -0.274 0.000 2.330 86 Y HA 0.447 4.997 4.550 -0.000 0.000 0.336 86 Y C -1.160 174.444 175.900 -0.493 0.000 1.036 86 Y CA -1.125 56.818 58.100 -0.261 0.000 1.125 86 Y CB 1.025 39.397 38.460 -0.146 0.000 1.194 86 Y HN 0.502 nan 8.280 nan 0.000 0.469 87 H N 4.718 123.566 119.070 -0.370 0.000 2.708 87 H HA 0.571 5.127 4.556 -0.000 0.000 0.320 87 H C -1.032 174.066 175.328 -0.384 0.000 0.991 87 H CA -0.826 54.906 56.048 -0.526 0.000 1.243 87 H CB 1.102 30.233 29.762 -1.052 0.000 1.446 87 H HN 0.756 nan 8.280 nan 0.000 0.502 88 I N 2.984 123.475 120.570 -0.132 0.000 2.474 88 I HA 0.252 4.422 4.170 -0.000 0.000 0.294 88 I C -0.225 175.815 176.117 -0.127 0.000 1.005 88 I CA -0.895 60.355 61.300 -0.082 0.000 1.113 88 I CB 1.294 39.319 38.000 0.040 0.000 1.289 88 I HN 0.332 nan 8.210 nan 0.000 0.436 89 F N 3.682 123.623 119.950 -0.016 0.000 2.539 89 F HA -0.014 4.513 4.527 -0.000 0.000 0.340 89 F C 1.697 177.480 175.800 -0.028 0.000 1.185 89 F CA 0.096 58.063 58.000 -0.054 0.000 1.333 89 F CB 0.348 39.340 39.000 -0.013 0.000 1.152 89 F HN 0.606 nan 8.300 nan 0.000 0.602 90 N N 0.571 119.387 118.700 0.194 0.000 2.354 90 N HA -0.159 4.580 4.740 -0.000 0.000 0.179 90 N C 0.865 176.444 175.510 0.116 0.000 1.021 90 N CA 1.297 54.418 53.050 0.119 0.000 0.887 90 N CB -0.834 37.709 38.487 0.094 0.000 0.974 90 N HN 0.599 nan 8.380 nan 0.000 0.437 91 D N 0.066 120.544 120.400 0.130 0.000 2.378 91 D HA -0.082 4.558 4.640 -0.000 0.000 0.222 91 D C 0.182 176.534 176.300 0.085 0.000 0.980 91 D CA 0.099 54.150 54.000 0.084 0.000 0.907 91 D CB -0.190 40.638 40.800 0.046 0.000 0.899 91 D HN 0.216 nan 8.370 nan 0.000 0.527 92 I N 2.531 123.171 120.570 0.117 0.000 2.396 92 I HA 0.080 4.250 4.170 -0.000 0.000 0.289 92 I C 0.869 177.029 176.117 0.071 0.000 1.056 92 I CA -0.256 61.104 61.300 0.100 0.000 1.365 92 I CB 0.388 38.463 38.000 0.124 0.000 1.407 92 I HN 0.005 nan 8.210 nan 0.000 0.509 93 T N 2.175 116.763 114.554 0.056 0.000 2.913 93 T HA 0.278 4.628 4.350 -0.000 0.000 0.297 93 T C 1.579 176.300 174.700 0.035 0.000 1.029 93 T CA -0.228 61.897 62.100 0.043 0.000 1.104 93 T CB 1.428 70.317 68.868 0.036 0.000 0.964 93 T HN 0.774 nan 8.240 nan 0.000 0.532 94 G N 2.062 110.880 108.800 0.029 0.000 2.597 94 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.222 94 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.222 94 G C 1.613 176.523 174.900 0.017 0.000 1.135 94 G CA 1.882 46.995 45.100 0.022 0.000 0.759 94 G HN 1.074 nan 8.290 nan 0.000 0.595 95 T N -0.841 113.725 114.554 0.020 0.000 2.643 95 T HA -0.069 4.281 4.350 -0.000 0.000 0.264 95 T C 1.995 176.710 174.700 0.024 0.000 1.045 95 T CA 1.592 63.704 62.100 0.020 0.000 1.155 95 T CB -0.391 68.492 68.868 0.023 0.000 0.863 95 T HN 0.362 nan 8.240 nan 0.000 0.420 96 E N 1.041 121.262 120.200 0.035 0.000 2.085 96 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 96 E C 2.650 179.250 176.600 -0.000 0.000 0.994 96 E CA 0.886 57.310 56.400 0.039 0.000 0.801 96 E CB -0.252 29.483 29.700 0.058 0.000 0.743 96 E HN 0.405 nan 8.360 nan 0.000 0.453 97 R N 0.123 120.626 120.500 0.005 0.000 2.134 97 R HA -0.150 4.190 4.340 -0.000 0.000 0.248 97 R C 2.360 178.627 176.300 -0.055 0.000 1.143 97 R CA 1.797 57.892 56.100 -0.009 0.000 0.957 97 R CB -1.342 28.965 30.300 0.012 0.000 0.867 97 R HN 0.245 nan 8.270 nan 0.000 0.441 98 T N 1.531 116.055 114.554 -0.051 0.000 2.821 98 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 98 T C 1.551 176.191 174.700 -0.100 0.000 1.046 98 T CA 1.145 63.197 62.100 -0.080 0.000 1.139 98 T CB -0.182 68.658 68.868 -0.047 0.000 0.871 98 T HN 0.248 nan 8.240 nan 0.000 0.454 99 N N 1.092 119.749 118.700 -0.071 0.000 2.142 99 N HA -0.046 4.694 4.740 -0.000 0.000 0.186 99 N C 2.009 177.412 175.510 -0.179 0.000 1.023 99 N CA 0.712 53.715 53.050 -0.078 0.000 0.852 99 N CB -0.719 37.770 38.487 0.002 0.000 0.998 99 N HN 0.224 nan 8.380 nan 0.000 0.424 100 V N 1.669 121.456 119.914 -0.211 0.000 2.261 100 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 100 V C 2.411 178.385 176.094 -0.200 0.000 1.047 100 V CA 1.695 63.855 62.300 -0.232 0.000 1.015 100 V CB -0.594 31.140 31.823 -0.148 0.000 0.642 100 V HN 0.366 nan 8.190 nan 0.000 0.446 101 E N 0.556 120.605 120.200 -0.251 0.000 2.049 101 E HA -0.303 4.047 4.350 -0.000 0.000 0.198 101 E C 2.080 178.467 176.600 -0.354 0.000 1.007 101 E CA 1.940 58.055 56.400 -0.475 0.000 0.809 101 E CB -0.146 29.145 29.700 -0.681 0.000 0.749 101 E HN 0.609 nan 8.360 nan 0.000 0.450 102 N N -0.222 118.336 118.700 -0.237 0.000 2.166 102 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 102 N C 1.810 177.262 175.510 -0.097 0.000 1.019 102 N CA 1.736 54.697 53.050 -0.148 0.000 0.856 102 N CB -0.683 37.746 38.487 -0.097 0.000 0.993 102 N HN 0.186 nan 8.380 nan 0.000 0.426 103 T N 1.574 116.069 114.554 -0.098 0.000 2.812 103 T HA 0.085 4.435 4.350 -0.000 0.000 0.264 103 T C 2.149 176.831 174.700 -0.030 0.000 1.042 103 T CA 0.405 62.474 62.100 -0.052 0.000 1.140 103 T CB -0.171 68.651 68.868 -0.076 0.000 0.870 103 T HN 0.106 nan 8.240 nan 0.000 0.445 104 L N 0.401 121.595 121.223 -0.048 0.000 2.083 104 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 104 L C 1.092 177.974 176.870 0.019 0.000 1.083 104 L CA 0.709 55.552 54.840 0.005 0.000 0.752 104 L CB -0.261 41.811 42.059 0.021 0.000 0.899 104 L HN 0.299 nan 8.230 nan 0.000 0.433 105 c N -0.242 118.347 118.600 -0.018 0.000 2.626 105 c HA 0.168 4.737 4.570 -0.000 0.000 0.356 105 c C 2.117 176.206 174.090 -0.003 0.000 1.398 105 c CA -0.454 55.877 56.329 0.004 0.000 1.678 105 c CB -1.232 41.275 42.510 -0.005 0.000 2.430 105 c HN 0.490 nan 8.230 nan 0.000 0.561 106 S N 0.152 115.858 115.700 0.009 0.000 2.356 106 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 106 S C 1.264 175.872 174.600 0.013 0.000 1.032 106 S CA 1.192 59.398 58.200 0.010 0.000 1.005 106 S CB -0.322 62.891 63.200 0.021 0.000 0.867 106 S HN 0.618 nan 8.310 nan 0.000 0.449 107 S N 1.494 117.207 115.700 0.021 0.000 3.024 107 S HA 0.297 4.767 4.470 -0.000 0.000 0.316 107 S C 0.630 175.243 174.600 0.021 0.000 1.197 107 S CA -0.382 57.830 58.200 0.021 0.000 1.097 107 S CB -0.488 62.727 63.200 0.026 0.000 1.471 107 S HN 0.395 nan 8.310 nan 0.000 0.543 108 S N 3.185 118.893 115.700 0.013 0.000 2.577 108 S HA 0.114 4.584 4.470 -0.000 0.000 0.219 108 S C 1.756 176.365 174.600 0.014 0.000 0.962 108 S CA -0.027 58.180 58.200 0.011 0.000 0.921 108 S CB -0.113 63.086 63.200 -0.002 0.000 0.789 108 S HN 0.764 nan 8.310 nan 0.000 0.497 109 S N 1.676 117.384 115.700 0.014 0.000 2.441 109 S HA -0.070 4.400 4.470 -0.000 0.000 0.242 109 S C 0.697 175.305 174.600 0.014 0.000 1.018 109 S CA 0.986 59.193 58.200 0.011 0.000 0.988 109 S CB -0.175 63.031 63.200 0.009 0.000 0.778 109 S HN 0.792 nan 8.310 nan 0.000 0.498 110 S N 0.082 115.796 115.700 0.023 0.000 2.556 110 S HA 0.652 5.122 4.470 -0.000 0.000 0.280 110 S C -0.996 173.637 174.600 0.055 0.000 1.141 110 S CA -1.352 56.867 58.200 0.031 0.000 0.883 110 S CB 2.038 65.249 63.200 0.019 0.000 1.103 110 S HN 0.557 nan 8.310 nan 0.000 0.453 111 R N 0.580 121.127 120.500 0.078 0.000 2.739 111 R HA 0.868 5.208 4.340 -0.000 0.000 0.271 111 R C -2.265 174.117 176.300 0.137 0.000 1.010 111 R CA -0.718 55.467 56.100 0.141 0.000 0.897 111 R CB 1.799 32.213 30.300 0.191 0.000 1.236 111 R HN 0.566 nan 8.270 nan 0.000 0.466 112 D N 0.768 121.227 120.400 0.098 0.000 2.859 112 D HA 0.438 5.078 4.640 -0.000 0.000 0.223 112 D C -1.390 174.608 176.300 -0.504 0.000 1.218 112 D CA -0.334 53.623 54.000 -0.072 0.000 0.850 112 D CB 2.522 43.314 40.800 -0.014 0.000 1.656 112 D HN 0.780 nan 8.370 nan 0.000 0.484 113 A N 3.281 125.702 122.820 -0.664 0.000 2.320 113 A HA 0.493 4.813 4.320 -0.000 0.000 0.287 113 A C -0.043 177.124 177.584 -0.696 0.000 1.181 113 A CA -0.354 51.016 52.037 -1.113 0.000 0.831 113 A CB 0.396 18.989 19.000 -0.679 0.000 1.102 113 A HN 0.356 nan 8.150 nan 0.000 0.513 114 K N 4.673 124.579 120.400 -0.823 0.000 2.592 114 K HA 0.323 4.643 4.320 -0.000 0.000 0.212 114 K C -2.817 173.505 176.600 -0.462 0.000 1.013 114 K CA -2.031 53.907 56.287 -0.583 0.000 1.034 114 K CB 1.265 33.418 32.500 -0.579 0.000 1.292 114 K HN 0.469 nan 8.250 nan 0.000 0.521 115 P HA -0.048 nan 4.420 nan 0.000 0.266 115 P C -0.205 177.003 177.300 -0.154 0.000 1.193 115 P CA 0.272 63.254 63.100 -0.196 0.000 0.770 115 P CB 0.648 32.270 31.700 -0.128 0.000 0.836 116 I N 2.999 123.443 120.570 -0.211 0.000 2.308 116 I HA 0.080 4.250 4.170 -0.000 0.000 0.293 116 I C 1.181 177.093 176.117 -0.341 0.000 1.078 116 I CA -0.128 60.953 61.300 -0.365 0.000 1.292 116 I CB -0.296 37.289 38.000 -0.693 0.000 1.423 116 I HN 0.138 nan 8.210 nan 0.000 0.493 117 N N 7.766 126.369 118.700 -0.161 0.000 2.683 117 N HA 0.062 4.802 4.740 -0.000 0.000 0.256 117 N C -0.926 174.751 175.510 0.278 0.000 1.270 117 N CA 0.274 53.370 53.050 0.078 0.000 0.954 117 N CB -0.447 38.134 38.487 0.157 0.000 1.289 117 N HN 0.602 nan 8.380 nan 0.000 0.508 118 Y N -3.307 117.090 120.300 0.161 0.000 2.814 118 Y HA 0.284 4.834 4.550 -0.000 0.000 0.348 118 Y C -0.564 175.510 175.900 0.291 0.000 1.245 118 Y CA -1.894 56.317 58.100 0.185 0.000 1.086 118 Y CB 0.158 38.719 38.460 0.168 0.000 1.373 118 Y HN -0.061 nan 8.280 nan 0.000 0.451 119 N N -0.426 118.493 118.700 0.365 0.000 2.405 119 N HA 0.431 5.171 4.740 -0.000 0.000 0.269 119 N C 0.355 175.884 175.510 0.032 0.000 1.249 119 N CA -0.110 53.049 53.050 0.183 0.000 0.974 119 N CB 1.141 39.676 38.487 0.080 0.000 1.204 119 N HN 0.828 nan 8.380 nan 0.000 0.565 120 S N -1.505 113.913 115.700 -0.470 0.000 2.540 120 S HA 0.209 4.679 4.470 -0.000 0.000 0.218 120 S C 0.435 174.781 174.600 -0.423 0.000 0.977 120 S CA -0.704 56.990 58.200 -0.842 0.000 0.918 120 S CB -0.674 61.627 63.200 -1.497 0.000 0.806 120 S HN 0.439 nan 8.310 nan 0.000 0.496 121 L N 1.917 123.016 121.223 -0.207 0.000 2.525 121 L HA 0.106 4.446 4.340 -0.000 0.000 0.278 121 L C 1.378 178.202 176.870 -0.077 0.000 1.218 121 L CA -0.109 54.651 54.840 -0.135 0.000 0.878 121 L CB 0.051 42.100 42.059 -0.016 0.000 1.127 121 L HN 0.229 nan 8.230 nan 0.000 0.492 122 Y N 1.230 121.504 120.300 -0.043 0.000 2.151 122 Y HA -0.342 4.208 4.550 -0.000 0.000 0.284 122 Y C 2.789 178.681 175.900 -0.014 0.000 1.166 122 Y CA 1.495 59.576 58.100 -0.032 0.000 1.163 122 Y CB -0.024 38.415 38.460 -0.035 0.000 0.974 122 Y HN 0.872 nan 8.280 nan 0.000 0.511 123 S N -1.139 114.654 115.700 0.155 0.000 2.370 123 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 123 S C 1.861 176.498 174.600 0.062 0.000 1.033 123 S CA 1.733 59.985 58.200 0.087 0.000 1.011 123 S CB -1.059 62.181 63.200 0.068 0.000 0.852 123 S HN 0.376 nan 8.310 nan 0.000 0.457 124 T N 3.188 117.780 114.554 0.064 0.000 2.737 124 T HA 0.127 4.477 4.350 -0.000 0.000 0.265 124 T C 1.786 176.499 174.700 0.020 0.000 1.038 124 T CA 1.450 63.583 62.100 0.055 0.000 1.144 124 T CB -0.590 68.341 68.868 0.105 0.000 0.866 124 T HN 0.303 nan 8.240 nan 0.000 0.434 125 L N 0.694 121.961 121.223 0.073 0.000 2.042 125 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 125 L C 2.703 179.583 176.870 0.018 0.000 1.076 125 L CA 1.525 56.405 54.840 0.067 0.000 0.749 125 L CB -0.622 41.531 42.059 0.156 0.000 0.893 125 L HN 0.342 nan 8.230 nan 0.000 0.432 126 E N 0.047 120.272 120.200 0.041 0.000 2.072 126 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 126 E C 2.163 178.754 176.600 -0.016 0.000 0.985 126 E CA 1.205 57.612 56.400 0.012 0.000 0.801 126 E CB 0.007 29.718 29.700 0.018 0.000 0.750 126 E HN 0.331 nan 8.360 nan 0.000 0.452 127 K N 1.095 121.483 120.400 -0.020 0.000 2.025 127 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 127 K C 1.952 178.510 176.600 -0.070 0.000 1.049 127 K CA 1.117 57.383 56.287 -0.034 0.000 0.933 127 K CB 0.201 32.688 32.500 -0.022 0.000 0.714 127 K HN -0.145 nan 8.250 nan 0.000 0.438 128 K N 0.275 120.593 120.400 -0.136 0.000 2.103 128 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 128 K C 1.998 178.524 176.600 -0.123 0.000 1.048 128 K CA 1.366 57.525 56.287 -0.214 0.000 0.930 128 K CB -0.278 31.898 32.500 -0.541 0.000 0.716 128 K HN 0.284 nan 8.250 nan 0.000 0.444 129 A N 0.998 123.770 122.820 -0.081 0.000 2.209 129 A HA -0.080 4.240 4.320 -0.000 0.000 0.212 129 A C 0.089 177.656 177.584 -0.028 0.000 1.158 129 A CA 0.489 52.504 52.037 -0.036 0.000 0.742 129 A CB -0.291 18.698 19.000 -0.017 0.000 0.790 129 A HN 0.447 nan 8.150 nan 0.000 0.472 130 E N -1.291 118.890 120.200 -0.033 0.000 2.416 130 E HA -0.157 4.193 4.350 -0.000 0.000 0.249 130 E C -0.169 176.419 176.600 -0.020 0.000 1.124 130 E CA 0.446 56.832 56.400 -0.023 0.000 0.732 130 E CB -2.561 27.128 29.700 -0.018 0.000 1.286 130 E HN 0.882 nan 8.360 nan 0.000 0.394 131 V N -2.982 116.919 119.914 -0.021 0.000 2.960 131 V HA 0.438 4.558 4.120 -0.000 0.000 0.315 131 V C 0.969 177.051 176.094 -0.020 0.000 1.087 131 V CA -0.569 61.718 62.300 -0.022 0.000 0.982 131 V CB 2.056 33.861 31.823 -0.029 0.000 1.039 131 V HN 0.020 nan 8.190 nan 0.000 0.437 132 N N 1.141 119.829 118.700 -0.020 0.000 2.142 132 N HA -0.015 4.725 4.740 -0.000 0.000 0.186 132 N C 0.651 176.148 175.510 -0.022 0.000 1.023 132 N CA 1.608 54.648 53.050 -0.018 0.000 0.852 132 N CB 0.170 38.647 38.487 -0.017 0.000 0.998 132 N HN 1.011 nan 8.380 nan 0.000 0.424 133 S N -1.805 113.875 115.700 -0.032 0.000 2.550 133 S HA 0.267 4.737 4.470 -0.000 0.000 0.270 133 S C 0.334 174.895 174.600 -0.065 0.000 1.145 133 S CA -0.869 57.303 58.200 -0.047 0.000 0.852 133 S CB 0.943 64.113 63.200 -0.050 0.000 1.119 133 S HN 0.326 nan 8.310 nan 0.000 0.465 134 R N 1.748 122.191 120.500 -0.095 0.000 2.341 134 R HA -0.021 4.319 4.340 -0.000 0.000 0.213 134 R C 1.563 177.787 176.300 -0.127 0.000 1.082 134 R CA 1.772 57.801 56.100 -0.120 0.000 1.017 134 R CB -0.840 29.352 30.300 -0.180 0.000 0.860 134 R HN 0.619 nan 8.270 nan 0.000 0.473 135 S N 0.791 116.426 115.700 -0.108 0.000 2.440 135 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 135 S C 1.569 176.122 174.600 -0.079 0.000 1.010 135 S CA 1.097 59.244 58.200 -0.088 0.000 0.972 135 S CB -0.124 63.038 63.200 -0.063 0.000 0.774 135 S HN 0.584 nan 8.310 nan 0.000 0.501 136 Q N 0.278 120.034 119.800 -0.072 0.000 2.360 136 Q HA 0.299 4.639 4.340 -0.000 0.000 0.202 136 Q C -0.674 175.282 176.000 -0.073 0.000 0.915 136 Q CA -0.021 55.746 55.803 -0.061 0.000 0.943 136 Q CB 0.653 29.363 28.738 -0.045 0.000 1.064 136 Q HN 0.385 nan 8.270 nan 0.000 0.511 137 V N 2.326 122.183 119.914 -0.095 0.000 2.311 137 V HA 0.123 4.243 4.120 -0.000 0.000 0.275 137 V C 0.036 176.036 176.094 -0.157 0.000 1.022 137 V CA -0.531 61.707 62.300 -0.104 0.000 0.830 137 V CB 1.232 33.001 31.823 -0.091 0.000 1.012 137 V HN 0.216 nan 8.190 nan 0.000 0.452 138 Q N 4.027 123.733 119.800 -0.157 0.000 2.392 138 Q HA 0.454 4.794 4.340 -0.000 0.000 0.262 138 Q C -0.694 175.123 176.000 -0.306 0.000 1.003 138 Q CA -0.012 55.650 55.803 -0.235 0.000 0.888 138 Q CB 1.339 29.980 28.738 -0.161 0.000 1.260 138 Q HN 0.575 nan 8.270 nan 0.000 0.435 139 L N 0.207 121.095 121.223 -0.557 0.000 2.331 139 L HA 0.874 5.214 4.340 -0.000 0.000 0.268 139 L C 0.325 176.931 176.870 -0.440 0.000 1.015 139 L CA -0.748 53.755 54.840 -0.560 0.000 0.807 139 L CB 1.883 43.441 42.059 -0.836 0.000 1.293 139 L HN 0.830 nan 8.230 nan 0.000 0.451 140 G N -0.069 108.617 108.800 -0.190 0.000 2.358 140 G HA2 0.171 4.131 3.960 -0.000 0.000 0.303 140 G HA3 0.171 4.131 3.960 -0.000 0.000 0.303 140 G C -0.063 174.767 174.900 -0.116 0.000 1.537 140 G CA -0.807 44.262 45.100 -0.051 0.000 0.928 140 G HN 0.275 nan 8.290 nan 0.000 0.656 141 I N 0.255 120.694 120.570 -0.220 0.000 2.179 141 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 141 I C 2.837 178.860 176.117 -0.157 0.000 1.088 141 I CA 2.116 63.257 61.300 -0.266 0.000 1.357 141 I CB -0.736 36.912 38.000 -0.587 0.000 1.051 141 I HN 0.712 nan 8.210 nan 0.000 0.409 142 Q N 1.362 121.073 119.800 -0.149 0.000 2.124 142 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 142 Q C 2.131 178.090 176.000 -0.068 0.000 0.977 142 Q CA 1.630 57.376 55.803 -0.096 0.000 0.850 142 Q CB -0.372 28.318 28.738 -0.080 0.000 0.901 142 Q HN 0.506 nan 8.270 nan 0.000 0.429 143 I N -0.115 120.414 120.570 -0.069 0.000 2.163 143 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 143 I C 2.078 178.179 176.117 -0.027 0.000 1.085 143 I CA 0.900 62.168 61.300 -0.054 0.000 1.347 143 I CB -0.386 37.569 38.000 -0.075 0.000 1.044 143 I HN 0.314 nan 8.210 nan 0.000 0.408 144 L N 0.141 121.351 121.223 -0.022 0.000 2.012 144 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 144 L C 2.638 179.531 176.870 0.039 0.000 1.073 144 L CA 2.114 56.975 54.840 0.035 0.000 0.748 144 L CB -0.832 41.259 42.059 0.054 0.000 0.891 144 L HN 0.171 nan 8.230 nan 0.000 0.431 145 S N -1.330 114.366 115.700 -0.008 0.000 2.359 145 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 145 S C 2.114 176.689 174.600 -0.042 0.000 1.035 145 S CA 1.761 59.942 58.200 -0.033 0.000 1.018 145 S CB -0.444 62.721 63.200 -0.058 0.000 0.876 145 S HN 0.669 nan 8.310 nan 0.000 0.448 146 S N 1.081 116.757 115.700 -0.041 0.000 2.368 146 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 146 S C 1.535 176.099 174.600 -0.060 0.000 1.029 146 S CA 1.351 59.523 58.200 -0.048 0.000 0.988 146 S CB -0.582 62.594 63.200 -0.041 0.000 0.838 146 S HN 0.572 nan 8.310 nan 0.000 0.462 147 D N 1.383 121.766 120.400 -0.030 0.000 2.144 147 D HA -0.003 4.637 4.640 -0.000 0.000 0.199 147 D C 1.762 177.937 176.300 -0.209 0.000 0.984 147 D CA 0.641 54.621 54.000 -0.035 0.000 0.834 147 D CB -0.358 40.525 40.800 0.137 0.000 0.955 147 D HN 0.343 nan 8.370 nan 0.000 0.465 148 I N 0.756 121.222 120.570 -0.173 0.000 2.208 148 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 148 I C 2.444 178.381 176.117 -0.300 0.000 1.097 148 I CA 1.472 62.572 61.300 -0.335 0.000 1.363 148 I CB -0.395 37.521 38.000 -0.140 0.000 1.051 148 I HN 0.045 nan 8.210 nan 0.000 0.413 149 G N 0.507 109.200 108.800 -0.178 0.000 2.443 149 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 149 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 149 G C 1.658 176.472 174.900 -0.144 0.000 1.131 149 G CA 0.376 45.396 45.100 -0.133 0.000 0.775 149 G HN 0.356 nan 8.290 nan 0.000 0.547 150 K N -0.447 119.840 120.400 -0.188 0.000 2.432 150 K HA 0.166 4.486 4.320 -0.000 0.000 0.196 150 K C 1.586 178.017 176.600 -0.282 0.000 1.038 150 K CA 0.230 56.411 56.287 -0.176 0.000 0.986 150 K CB 0.163 32.571 32.500 -0.153 0.000 0.782 150 K HN 0.268 nan 8.250 nan 0.000 0.485 151 I N -0.881 119.423 120.570 -0.444 0.000 3.570 151 I HA -0.016 4.154 4.170 -0.000 0.000 0.270 151 I C 0.939 176.855 176.117 -0.335 0.000 1.162 151 I CA 0.271 61.170 61.300 -0.668 0.000 1.413 151 I CB -0.476 36.869 38.000 -1.092 0.000 1.437 151 I HN -0.153 nan 8.210 nan 0.000 0.457 152 S N 1.145 116.677 115.700 -0.279 0.000 2.525 152 S HA 0.303 4.773 4.470 -0.000 0.000 0.285 152 S C 1.267 175.882 174.600 0.024 0.000 1.283 152 S CA 0.831 58.972 58.200 -0.098 0.000 1.072 152 S CB 0.030 63.168 63.200 -0.103 0.000 0.867 152 S HN 0.739 nan 8.310 nan 0.000 0.492 153 G N 3.737 112.628 108.800 0.151 0.000 2.189 153 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.267 153 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.267 153 G C -0.029 175.071 174.900 0.332 0.000 0.975 153 G CA 0.220 45.492 45.100 0.287 0.000 0.644 153 G HN 0.710 nan 8.290 nan 0.000 0.537 154 Q N 0.454 120.371 119.800 0.196 0.000 2.294 154 Q HA 0.479 4.819 4.340 -0.000 0.000 0.257 154 Q C 1.209 177.264 176.000 0.091 0.000 0.955 154 Q CA 0.432 56.344 55.803 0.183 0.000 0.936 154 Q CB 1.511 30.348 28.738 0.165 0.000 1.188 154 Q HN 0.201 nan 8.270 nan 0.000 0.420 155 S N 1.845 117.655 115.700 0.183 0.000 2.419 155 S HA -0.066 4.404 4.470 -0.000 0.000 0.233 155 S C 0.739 175.254 174.600 -0.141 0.000 1.016 155 S CA 0.878 59.103 58.200 0.042 0.000 0.974 155 S CB 0.319 63.703 63.200 0.306 0.000 0.786 155 S HN 0.536 nan 8.310 nan 0.000 0.492 156 S N -0.306 115.365 115.700 -0.047 0.000 2.547 156 S HA 0.705 5.175 4.470 -0.000 0.000 0.281 156 S C -1.298 173.314 174.600 0.021 0.000 1.118 156 S CA -0.878 57.250 58.200 -0.120 0.000 0.947 156 S CB 0.986 64.154 63.200 -0.055 0.000 1.053 156 S HN 0.391 nan 8.310 nan 0.000 0.482 157 F N 0.112 120.039 119.950 -0.038 0.000 2.678 157 F HA 0.651 5.178 4.527 -0.000 0.000 0.308 157 F C -0.200 175.603 175.800 0.005 0.000 1.118 157 F CA -0.953 57.036 58.000 -0.019 0.000 0.959 157 F CB 0.558 39.539 39.000 -0.032 0.000 1.305 157 F HN 0.487 nan 8.300 nan 0.000 0.443 158 T N -1.674 113.032 114.554 0.254 0.000 2.868 158 T HA 0.207 4.557 4.350 -0.000 0.000 0.292 158 T C 0.367 175.231 174.700 0.273 0.000 1.028 158 T CA -0.185 62.013 62.100 0.163 0.000 1.059 158 T CB 1.010 69.940 68.868 0.104 0.000 0.991 158 T HN 0.602 nan 8.240 nan 0.000 0.531 159 D N 0.183 120.699 120.400 0.194 0.000 2.182 159 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 159 D C 1.893 178.276 176.300 0.139 0.000 0.986 159 D CA 1.262 55.405 54.000 0.238 0.000 0.847 159 D CB -0.147 40.744 40.800 0.152 0.000 0.942 159 D HN 0.776 nan 8.370 nan 0.000 0.467 160 K N 0.115 120.562 120.400 0.078 0.000 2.026 160 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 160 K C 1.878 178.521 176.600 0.071 0.000 1.048 160 K CA 1.463 57.774 56.287 0.039 0.000 0.929 160 K CB -0.067 32.447 32.500 0.024 0.000 0.713 160 K HN -0.029 nan 8.250 nan 0.000 0.439 161 T N 0.955 115.572 114.554 0.105 0.000 2.746 161 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 161 T C 1.642 176.390 174.700 0.080 0.000 1.039 161 T CA 1.681 63.828 62.100 0.079 0.000 1.142 161 T CB -0.174 68.744 68.868 0.084 0.000 0.866 161 T HN 0.440 nan 8.240 nan 0.000 0.444 162 E N 0.709 121.006 120.200 0.162 0.000 2.072 162 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 162 E C 2.425 179.182 176.600 0.263 0.000 0.985 162 E CA 0.963 57.475 56.400 0.188 0.000 0.801 162 E CB -0.196 29.760 29.700 0.427 0.000 0.750 162 E HN 0.462 nan 8.360 nan 0.000 0.452 163 A N 1.308 124.272 122.820 0.240 0.000 1.902 163 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 163 A C 2.046 179.692 177.584 0.103 0.000 1.181 163 A CA 1.677 53.822 52.037 0.181 0.000 0.623 163 A CB -0.360 18.636 19.000 -0.006 0.000 0.818 163 A HN 0.145 nan 8.150 nan 0.000 0.443 164 K N -1.455 118.988 120.400 0.072 0.000 2.026 164 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 164 K C 1.801 178.421 176.600 0.034 0.000 1.048 164 K CA 1.586 57.894 56.287 0.035 0.000 0.929 164 K CB -0.404 32.110 32.500 0.023 0.000 0.713 164 K HN 0.521 nan 8.250 nan 0.000 0.439 165 F N 2.038 121.941 119.950 -0.078 0.000 2.091 165 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 165 F C 1.696 177.438 175.800 -0.097 0.000 1.103 165 F CA 1.438 59.360 58.000 -0.130 0.000 1.228 165 F CB -0.366 38.487 39.000 -0.245 0.000 0.984 165 F HN -0.089 nan 8.300 nan 0.000 0.477 166 L N -0.245 120.771 121.223 -0.345 0.000 2.056 166 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 166 L C 2.578 179.324 176.870 -0.207 0.000 1.078 166 L CA 1.099 55.712 54.840 -0.379 0.000 0.749 166 L CB -0.731 41.354 42.059 0.043 0.000 0.901 166 L HN 0.239 nan 8.230 nan 0.000 0.433 167 L N -1.054 120.128 121.223 -0.068 0.000 2.042 167 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 167 L C 2.473 179.302 176.870 -0.069 0.000 1.076 167 L CA 0.998 55.840 54.840 0.002 0.000 0.749 167 L CB -0.491 41.579 42.059 0.019 0.000 0.893 167 L HN 0.078 nan 8.230 nan 0.000 0.432 168 V N -0.271 119.558 119.914 -0.142 0.000 2.307 168 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 168 V C 2.686 178.688 176.094 -0.155 0.000 1.045 168 V CA 1.778 63.995 62.300 -0.139 0.000 1.024 168 V CB -0.826 30.930 31.823 -0.111 0.000 0.651 168 V HN 0.467 nan 8.190 nan 0.000 0.449 169 A N -0.111 122.514 122.820 -0.325 0.000 1.898 169 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 169 A C 2.181 179.681 177.584 -0.139 0.000 1.181 169 A CA 1.804 53.664 52.037 -0.295 0.000 0.620 169 A CB -0.560 18.026 19.000 -0.690 0.000 0.819 169 A HN 0.491 nan 8.150 nan 0.000 0.442 170 I N -0.494 119.990 120.570 -0.144 0.000 2.226 170 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 170 I C 2.781 178.899 176.117 0.001 0.000 1.100 170 I CA 1.552 62.814 61.300 -0.063 0.000 1.374 170 I CB -0.331 37.626 38.000 -0.072 0.000 1.057 170 I HN 0.452 nan 8.210 nan 0.000 0.413 171 Q N -0.091 119.726 119.800 0.028 0.000 2.137 171 Q HA -0.075 4.265 4.340 -0.000 0.000 0.198 171 Q C 2.198 178.242 176.000 0.073 0.000 0.960 171 Q CA 1.205 57.042 55.803 0.056 0.000 0.847 171 Q CB -0.023 28.729 28.738 0.023 0.000 0.915 171 Q HN 0.519 nan 8.270 nan 0.000 0.448 172 M N -0.431 119.214 119.600 0.074 0.000 2.558 172 M HA -0.041 4.439 4.480 -0.000 0.000 0.255 172 M C 1.435 177.869 176.300 0.223 0.000 1.113 172 M CA 0.553 55.955 55.300 0.170 0.000 1.097 172 M CB 0.486 33.175 32.600 0.147 0.000 1.426 172 M HN 0.035 nan 8.290 nan 0.000 0.488 173 V N -1.696 118.293 119.914 0.125 0.000 2.868 173 V HA 0.014 4.134 4.120 -0.000 0.000 0.227 173 V C 2.035 178.102 176.094 -0.045 0.000 1.136 173 V CA 1.065 63.412 62.300 0.078 0.000 1.206 173 V CB -0.125 31.788 31.823 0.151 0.000 0.997 173 V HN 0.230 nan 8.190 nan 0.000 0.505 174 S N 0.087 115.763 115.700 -0.039 0.000 2.345 174 S HA -0.143 4.327 4.470 -0.000 0.000 0.220 174 S C 1.897 176.421 174.600 -0.128 0.000 1.031 174 S CA 1.350 59.491 58.200 -0.099 0.000 0.996 174 S CB -0.277 62.860 63.200 -0.105 0.000 0.882 174 S HN 0.543 nan 8.310 nan 0.000 0.445 175 E N 1.720 121.893 120.200 -0.045 0.000 2.106 175 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 175 E C 2.296 178.957 176.600 0.102 0.000 0.984 175 E CA 1.020 57.444 56.400 0.040 0.000 0.806 175 E CB -0.475 29.301 29.700 0.127 0.000 0.750 175 E HN 0.488 nan 8.360 nan 0.000 0.458 176 A N 1.592 124.456 122.820 0.073 0.000 1.930 176 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 176 A C 2.428 179.988 177.584 -0.040 0.000 1.175 176 A CA 1.761 53.847 52.037 0.082 0.000 0.627 176 A CB -0.459 18.623 19.000 0.137 0.000 0.815 176 A HN 0.259 nan 8.150 nan 0.000 0.443 177 A N 0.036 122.771 122.820 -0.141 0.000 1.877 177 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 177 A C 2.244 179.716 177.584 -0.188 0.000 1.186 177 A CA 1.556 53.474 52.037 -0.198 0.000 0.620 177 A CB -0.454 18.410 19.000 -0.226 0.000 0.822 177 A HN 0.547 nan 8.150 nan 0.000 0.443 178 R N -2.144 118.183 120.500 -0.289 0.000 2.092 178 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 178 R C -0.602 175.342 176.300 -0.593 0.000 1.119 178 R CA 0.753 56.520 56.100 -0.556 0.000 0.970 178 R CB -0.118 29.505 30.300 -1.128 0.000 0.864 178 R HN 0.469 nan 8.270 nan 0.000 0.440 179 F N 0.285 120.225 119.950 -0.017 0.000 2.500 179 F HA 0.311 4.838 4.527 -0.000 0.000 0.349 179 F C 0.784 176.638 175.800 0.090 0.000 1.127 179 F CA -0.941 57.110 58.000 0.085 0.000 0.998 179 F CB 1.677 40.754 39.000 0.129 0.000 1.237 179 F HN -0.329 nan 8.300 nan 0.000 0.439 180 K N 1.549 122.092 120.400 0.239 0.000 2.160 180 K HA -0.266 4.054 4.320 -0.000 0.000 0.206 180 K C 1.606 178.330 176.600 0.206 0.000 1.047 180 K CA 1.637 58.025 56.287 0.170 0.000 0.930 180 K CB -0.166 32.415 32.500 0.134 0.000 0.720 180 K HN 0.669 nan 8.250 nan 0.000 0.450 181 Y N 1.606 122.018 120.300 0.188 0.000 2.165 181 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 181 Y C 1.801 177.764 175.900 0.104 0.000 1.155 181 Y CA 1.429 59.600 58.100 0.119 0.000 1.164 181 Y CB -0.114 38.406 38.460 0.100 0.000 0.978 181 Y HN -0.051 nan 8.280 nan 0.000 0.513 182 I N 0.067 120.752 120.570 0.192 0.000 2.252 182 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 182 I C 2.523 178.703 176.117 0.104 0.000 1.102 182 I CA 1.710 63.082 61.300 0.120 0.000 1.385 182 I CB -0.579 37.554 38.000 0.222 0.000 1.064 182 I HN 0.307 nan 8.210 nan 0.000 0.414 183 E N 1.560 121.847 120.200 0.145 0.000 2.070 183 E HA -0.284 4.066 4.350 -0.000 0.000 0.197 183 E C 1.809 178.495 176.600 0.143 0.000 1.004 183 E CA 1.757 58.281 56.400 0.207 0.000 0.805 183 E CB -0.008 29.751 29.700 0.097 0.000 0.744 183 E HN 0.438 nan 8.360 nan 0.000 0.451 184 N N 0.296 118.996 118.700 -0.000 0.000 2.244 184 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 184 N C 1.778 177.166 175.510 -0.203 0.000 1.016 184 N CA 0.756 53.757 53.050 -0.082 0.000 0.866 184 N CB -0.200 38.225 38.487 -0.103 0.000 0.980 184 N HN 0.256 nan 8.380 nan 0.000 0.430 185 Q N 0.462 120.071 119.800 -0.319 0.000 2.084 185 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 185 Q C 2.160 177.859 176.000 -0.502 0.000 0.978 185 Q CA 0.704 56.242 55.803 -0.442 0.000 0.844 185 Q CB -0.459 28.046 28.738 -0.389 0.000 0.898 185 Q HN 0.213 nan 8.270 nan 0.000 0.426 186 V N 1.456 121.271 119.914 -0.165 0.000 2.295 186 V HA -0.261 3.858 4.120 -0.000 0.000 0.246 186 V C 2.252 178.329 176.094 -0.029 0.000 1.049 186 V CA 1.854 64.108 62.300 -0.078 0.000 1.024 186 V CB -0.420 31.404 31.823 0.002 0.000 0.648 186 V HN 0.340 nan 8.190 nan 0.000 0.447 187 K N -0.619 119.814 120.400 0.055 0.000 2.097 187 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 187 K C 2.277 178.883 176.600 0.009 0.000 1.050 187 K CA 1.653 58.007 56.287 0.111 0.000 0.938 187 K CB -0.447 32.087 32.500 0.056 0.000 0.718 187 K HN 0.376 nan 8.250 nan 0.000 0.442 188 T N 1.129 115.619 114.554 -0.107 0.000 3.007 188 T HA -0.026 4.324 4.350 -0.000 0.000 0.270 188 T C 0.935 175.544 174.700 -0.152 0.000 1.107 188 T CA 0.856 62.877 62.100 -0.132 0.000 1.118 188 T CB -0.043 68.720 68.868 -0.175 0.000 0.889 188 T HN 0.131 nan 8.240 nan 0.000 0.506 189 N N 0.410 118.970 118.700 -0.233 0.000 2.389 189 N HA 0.153 4.893 4.740 -0.000 0.000 0.260 189 N C 0.399 175.883 175.510 -0.044 0.000 1.191 189 N CA -0.174 52.744 53.050 -0.221 0.000 0.885 189 N CB 0.106 38.232 38.487 -0.602 0.000 1.162 189 N HN 0.303 nan 8.380 nan 0.000 0.512 190 F N 1.884 121.762 119.950 -0.121 0.000 2.202 190 F HA -0.036 4.491 4.527 -0.000 0.000 0.301 190 F C 1.443 177.225 175.800 -0.031 0.000 1.082 190 F CA 1.295 59.249 58.000 -0.076 0.000 1.313 190 F CB 0.236 39.204 39.000 -0.054 0.000 1.024 190 F HN 0.087 nan 8.300 nan 0.000 0.495 191 N N 0.362 119.105 118.700 0.072 0.000 2.279 191 N HA 0.081 4.821 4.740 -0.000 0.000 0.226 191 N C -0.492 175.015 175.510 -0.004 0.000 1.126 191 N CA 0.040 53.099 53.050 0.015 0.000 0.846 191 N CB 0.412 38.938 38.487 0.065 0.000 1.050 191 N HN 0.386 nan 8.380 nan 0.000 0.502 192 R N -0.638 119.863 120.500 0.002 0.000 2.774 192 R HA 0.396 4.736 4.340 -0.000 0.000 0.272 192 R C -1.603 174.746 176.300 0.082 0.000 1.000 192 R CA -0.742 55.375 56.100 0.029 0.000 0.906 192 R CB 0.929 31.250 30.300 0.036 0.000 1.227 192 R HN -0.285 nan 8.270 nan 0.000 0.468 193 D N 1.839 122.275 120.400 0.060 0.000 2.372 193 D HA 0.267 4.907 4.640 -0.000 0.000 0.243 193 D C -0.385 176.016 176.300 0.168 0.000 1.121 193 D CA 0.493 54.527 54.000 0.058 0.000 0.898 193 D CB 0.544 41.340 40.800 -0.007 0.000 1.202 193 D HN 0.432 nan 8.370 nan 0.000 0.428 194 F N -2.096 117.820 119.950 -0.056 0.000 2.619 194 F HA 0.528 5.055 4.527 -0.000 0.000 0.308 194 F C -0.751 175.022 175.800 -0.045 0.000 1.097 194 F CA -1.066 56.905 58.000 -0.047 0.000 0.953 194 F CB 1.090 40.060 39.000 -0.050 0.000 1.287 194 F HN -0.002 nan 8.300 nan 0.000 0.446 195 S N 3.906 119.615 115.700 0.014 0.000 2.489 195 S HA 0.407 4.877 4.470 -0.000 0.000 0.277 195 S C -2.522 172.081 174.600 0.005 0.000 1.230 195 S CA -1.022 57.133 58.200 -0.075 0.000 1.053 195 S CB 0.517 63.707 63.200 -0.017 0.000 0.955 195 S HN 0.486 nan 8.310 nan 0.000 0.488 196 P HA 0.137 nan 4.420 nan 0.000 0.271 196 P C -0.456 176.876 177.300 0.054 0.000 1.220 196 P CA -0.522 62.593 63.100 0.024 0.000 0.768 196 P CB 0.269 31.919 31.700 -0.083 0.000 0.848 197 N N 1.938 120.710 118.700 0.120 0.000 2.347 197 N HA -0.006 4.734 4.740 -0.000 0.000 0.253 197 N C 0.485 176.021 175.510 0.042 0.000 1.274 197 N CA -0.034 53.063 53.050 0.079 0.000 0.941 197 N CB -0.180 38.367 38.487 0.101 0.000 1.200 197 N HN 0.165 nan 8.380 nan 0.000 0.514 198 D N -0.881 119.530 120.400 0.018 0.000 2.218 198 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 198 D C 1.357 177.647 176.300 -0.016 0.000 0.976 198 D CA 1.182 55.179 54.000 -0.006 0.000 0.853 198 D CB -0.091 40.705 40.800 -0.007 0.000 0.939 198 D HN 0.723 nan 8.370 nan 0.000 0.481 199 K N 0.608 120.999 120.400 -0.015 0.000 2.062 199 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 199 K C 2.177 178.733 176.600 -0.073 0.000 1.051 199 K CA 0.535 56.769 56.287 -0.089 0.000 0.941 199 K CB -0.043 32.303 32.500 -0.257 0.000 0.719 199 K HN 0.035 nan 8.250 nan 0.000 0.440 200 I N 1.061 121.675 120.570 0.074 0.000 2.118 200 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 200 I C 2.088 178.158 176.117 -0.078 0.000 1.070 200 I CA 1.171 62.504 61.300 0.054 0.000 1.327 200 I CB -0.322 37.748 38.000 0.116 0.000 1.034 200 I HN 0.173 nan 8.210 nan 0.000 0.405 201 L N 0.431 121.608 121.223 -0.077 0.000 2.083 201 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 201 L C 2.134 178.946 176.870 -0.097 0.000 1.083 201 L CA 1.948 56.714 54.840 -0.123 0.000 0.752 201 L CB -0.803 41.184 42.059 -0.121 0.000 0.899 201 L HN 0.256 nan 8.230 nan 0.000 0.433 202 D N -0.890 119.465 120.400 -0.074 0.000 2.117 202 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 202 D C 2.283 178.541 176.300 -0.069 0.000 0.982 202 D CA 0.935 54.908 54.000 -0.045 0.000 0.828 202 D CB 0.052 40.843 40.800 -0.016 0.000 0.967 202 D HN 0.224 nan 8.370 nan 0.000 0.464 203 L N 0.308 121.413 121.223 -0.197 0.000 2.017 203 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 203 L C 2.455 179.140 176.870 -0.307 0.000 1.073 203 L CA 1.312 55.890 54.840 -0.436 0.000 0.745 203 L CB -0.520 40.928 42.059 -1.018 0.000 0.894 203 L HN 0.137 nan 8.230 nan 0.000 0.432 204 E N 0.105 120.182 120.200 -0.206 0.000 2.097 204 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 204 E C 2.050 178.788 176.600 0.231 0.000 1.000 204 E CA 1.579 58.038 56.400 0.098 0.000 0.804 204 E CB -0.094 29.634 29.700 0.046 0.000 0.740 204 E HN 0.535 nan 8.360 nan 0.000 0.454 205 E N 0.122 120.403 120.200 0.135 0.000 2.274 205 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 205 E C 1.052 177.768 176.600 0.195 0.000 0.996 205 E CA 0.411 56.909 56.400 0.163 0.000 0.840 205 E CB 0.181 29.933 29.700 0.086 0.000 0.772 205 E HN 0.160 nan 8.360 nan 0.000 0.491 206 N N -0.566 118.258 118.700 0.206 0.000 2.234 206 N HA -0.020 4.720 4.740 -0.000 0.000 0.227 206 N C 0.504 176.215 175.510 0.334 0.000 1.151 206 N CA -0.127 53.046 53.050 0.206 0.000 0.865 206 N CB 0.250 38.805 38.487 0.112 0.000 1.066 206 N HN 0.230 nan 8.380 nan 0.000 0.515 207 W N 2.296 123.763 121.300 0.279 0.000 2.335 207 W HA -0.085 4.575 4.660 -0.000 0.000 0.311 207 W C 2.069 178.684 176.519 0.160 0.000 1.213 207 W CA 2.021 59.569 57.345 0.338 0.000 1.274 207 W CB -0.672 29.002 29.460 0.357 0.000 1.148 207 W HN 0.050 nan 8.180 nan 0.000 0.498 208 G N 0.358 109.205 108.800 0.078 0.000 2.446 208 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 208 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 208 G C 1.606 176.436 174.900 -0.117 0.000 1.168 208 G CA 1.317 46.324 45.100 -0.155 0.000 0.771 208 G HN 0.307 nan 8.290 nan 0.000 0.551 209 K N -0.189 120.203 120.400 -0.012 0.000 2.057 209 K HA 0.024 4.344 4.320 -0.000 0.000 0.207 209 K C 2.498 179.078 176.600 -0.033 0.000 1.049 209 K CA 0.971 57.245 56.287 -0.021 0.000 0.931 209 K CB -0.245 32.259 32.500 0.007 0.000 0.714 209 K HN 0.339 nan 8.250 nan 0.000 0.440 210 I N 0.740 121.315 120.570 0.008 0.000 2.226 210 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 210 I C 2.261 178.352 176.117 -0.044 0.000 1.100 210 I CA 1.088 62.395 61.300 0.012 0.000 1.374 210 I CB -0.184 37.905 38.000 0.148 0.000 1.057 210 I HN 0.052 nan 8.210 nan 0.000 0.413 211 S N 0.091 115.707 115.700 -0.140 0.000 2.356 211 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 211 S C 2.075 176.598 174.600 -0.127 0.000 1.032 211 S CA 1.978 60.053 58.200 -0.207 0.000 1.005 211 S CB -0.409 62.506 63.200 -0.476 0.000 0.867 211 S HN 0.461 nan 8.310 nan 0.000 0.449 212 T N 2.472 116.942 114.554 -0.140 0.000 2.684 212 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 212 T C 2.146 176.838 174.700 -0.012 0.000 1.036 212 T CA 1.365 63.412 62.100 -0.089 0.000 1.148 212 T CB -0.585 68.224 68.868 -0.099 0.000 0.863 212 T HN 0.470 nan 8.240 nan 0.000 0.436 213 A N 0.903 123.702 122.820 -0.035 0.000 1.902 213 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 213 A C 2.307 179.874 177.584 -0.028 0.000 1.181 213 A CA 1.276 53.291 52.037 -0.036 0.000 0.623 213 A CB -0.758 18.202 19.000 -0.066 0.000 0.818 213 A HN 0.540 nan 8.150 nan 0.000 0.443 214 I N -1.518 119.041 120.570 -0.018 0.000 2.286 214 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 214 I C 2.590 178.777 176.117 0.117 0.000 1.104 214 I CA 1.442 62.739 61.300 -0.006 0.000 1.397 214 I CB -0.528 37.479 38.000 0.011 0.000 1.072 214 I HN 0.539 nan 8.210 nan 0.000 0.417 215 H N 1.226 120.301 119.070 0.008 0.000 2.353 215 H HA -0.186 4.370 4.556 -0.000 0.000 0.300 215 H C 1.009 176.350 175.328 0.022 0.000 1.090 215 H CA 1.837 57.886 56.048 0.003 0.000 1.327 215 H CB 0.113 29.820 29.762 -0.093 0.000 1.383 215 H HN 0.281 nan 8.280 nan 0.000 0.508 216 D N 0.494 120.946 120.400 0.086 0.000 2.339 216 D HA 0.168 4.808 4.640 -0.000 0.000 0.217 216 D C 0.372 176.679 176.300 0.012 0.000 1.050 216 D CA 0.276 54.299 54.000 0.039 0.000 0.856 216 D CB 0.013 40.852 40.800 0.066 0.000 0.922 216 D HN 0.361 nan 8.370 nan 0.000 0.518 217 A N 0.433 123.275 122.820 0.037 0.000 2.450 217 A HA 0.374 4.694 4.320 -0.000 0.000 0.255 217 A C 0.448 178.101 177.584 0.115 0.000 1.096 217 A CA 0.125 52.181 52.037 0.032 0.000 0.778 217 A CB 0.265 19.210 19.000 -0.092 0.000 1.031 217 A HN -0.018 nan 8.150 nan 0.000 0.494 218 T N 3.194 117.785 114.554 0.062 0.000 2.771 218 T HA 0.363 4.713 4.350 -0.000 0.000 0.281 218 T C 0.115 174.867 174.700 0.087 0.000 0.982 218 T CA -0.284 61.857 62.100 0.069 0.000 0.978 218 T CB 0.437 69.317 68.868 0.019 0.000 0.930 218 T HN 0.735 nan 8.240 nan 0.000 0.447 219 N N 2.113 120.893 118.700 0.133 0.000 2.716 219 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 219 N C 1.129 176.709 175.510 0.117 0.000 1.033 219 N CA 1.507 54.633 53.050 0.126 0.000 0.727 219 N CB -1.433 37.087 38.487 0.055 0.000 0.950 219 N HN 1.269 nan 8.380 nan 0.000 0.541 220 G N -2.518 106.371 108.800 0.149 0.000 2.162 220 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.260 220 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.260 220 G C 0.169 174.966 174.900 -0.172 0.000 0.976 220 G CA 0.807 45.807 45.100 -0.167 0.000 0.655 220 G HN 1.257 nan 8.290 nan 0.000 0.533 221 A N 0.609 123.378 122.820 -0.084 0.000 2.260 221 A HA 0.760 5.080 4.320 -0.000 0.000 0.314 221 A C 0.623 178.156 177.584 -0.084 0.000 1.257 221 A CA -0.581 51.409 52.037 -0.078 0.000 0.871 221 A CB 0.578 19.555 19.000 -0.039 0.000 1.166 221 A HN 0.724 nan 8.150 nan 0.000 0.522 222 L N 3.521 124.680 121.223 -0.107 0.000 2.485 222 L HA 0.080 4.420 4.340 -0.000 0.000 0.275 222 L C -1.205 175.627 176.870 -0.063 0.000 1.207 222 L CA -1.185 53.598 54.840 -0.095 0.000 0.855 222 L CB 0.472 42.462 42.059 -0.115 0.000 1.114 222 L HN 0.550 nan 8.230 nan 0.000 0.485 223 P HA -0.122 nan 4.420 nan 0.000 0.218 223 P C -0.571 176.706 177.300 -0.038 0.000 1.148 223 P CA 1.413 64.493 63.100 -0.034 0.000 0.822 223 P CB 0.168 31.853 31.700 -0.025 0.000 0.784 224 K N -3.199 117.172 120.400 -0.048 0.000 2.556 224 K HA 0.526 4.846 4.320 -0.000 0.000 0.274 224 K C -3.356 173.203 176.600 -0.068 0.000 0.966 224 K CA -2.380 53.878 56.287 -0.049 0.000 0.865 224 K CB 0.585 33.061 32.500 -0.040 0.000 1.444 224 K HN -0.367 nan 8.250 nan 0.000 0.433 225 P HA 0.056 nan 4.420 nan 0.000 0.269 225 P C -1.097 176.138 177.300 -0.109 0.000 1.209 225 P CA -0.519 62.524 63.100 -0.095 0.000 0.776 225 P CB 0.335 31.988 31.700 -0.079 0.000 0.876 226 L N 2.621 123.748 121.223 -0.160 0.000 2.287 226 L HA 0.274 4.614 4.340 -0.000 0.000 0.287 226 L C -0.118 176.633 176.870 -0.200 0.000 1.022 226 L CA -0.039 54.698 54.840 -0.171 0.000 0.814 226 L CB 0.686 42.618 42.059 -0.212 0.000 1.217 226 L HN 0.286 nan 8.230 nan 0.000 0.420 227 E N 6.389 126.513 120.200 -0.126 0.000 2.001 227 E HA 0.352 4.702 4.350 -0.000 0.000 0.279 227 E C -0.748 175.806 176.600 -0.077 0.000 1.045 227 E CA -0.095 56.249 56.400 -0.093 0.000 0.833 227 E CB 0.837 30.509 29.700 -0.045 0.000 1.077 227 E HN 0.592 nan 8.360 nan 0.000 0.397 228 L N 1.904 123.074 121.223 -0.088 0.000 2.343 228 L HA 0.570 4.909 4.340 -0.000 0.000 0.264 228 L C 0.042 177.001 176.870 0.148 0.000 1.050 228 L CA -1.106 53.740 54.840 0.010 0.000 0.956 228 L CB 1.089 43.117 42.059 -0.051 0.000 1.576 228 L HN 0.199 nan 8.230 nan 0.000 0.521 229 K N 0.212 120.743 120.400 0.218 0.000 2.371 229 K HA 0.393 4.713 4.320 -0.000 0.000 0.251 229 K C -1.287 175.393 176.600 0.134 0.000 0.934 229 K CA -0.672 55.713 56.287 0.163 0.000 0.798 229 K CB 2.068 34.603 32.500 0.058 0.000 1.204 229 K HN 0.421 nan 8.250 nan 0.000 0.427 230 N N 0.167 118.879 118.700 0.020 0.000 2.354 230 N HA 0.047 4.787 4.740 -0.000 0.000 0.246 230 N C 1.132 176.559 175.510 -0.138 0.000 1.285 230 N CA -0.029 52.907 53.050 -0.190 0.000 0.925 230 N CB 0.682 39.061 38.487 -0.180 0.000 1.174 230 N HN 0.661 nan 8.380 nan 0.000 0.478 231 A N 0.825 123.548 122.820 -0.163 0.000 1.948 231 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 231 A C 1.398 178.968 177.584 -0.022 0.000 1.177 231 A CA 2.118 54.127 52.037 -0.046 0.000 0.636 231 A CB -0.609 18.397 19.000 0.009 0.000 0.815 231 A HN 0.889 nan 8.150 nan 0.000 0.449 232 D N -2.507 117.870 120.400 -0.039 0.000 2.340 232 D HA 0.290 4.930 4.640 -0.000 0.000 0.220 232 D C 1.157 177.448 176.300 -0.015 0.000 1.039 232 D CA 1.006 54.993 54.000 -0.022 0.000 0.866 232 D CB -0.498 40.286 40.800 -0.026 0.000 0.913 232 D HN 0.837 nan 8.370 nan 0.000 0.523 233 G N 0.127 108.917 108.800 -0.016 0.000 2.217 233 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 233 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 233 G C 0.569 175.473 174.900 0.006 0.000 0.990 233 G CA 0.429 45.527 45.100 -0.004 0.000 0.627 233 G HN 0.781 nan 8.290 nan 0.000 0.522 234 T N -1.085 113.471 114.554 0.003 0.000 2.860 234 T HA 0.480 4.830 4.350 -0.000 0.000 0.299 234 T C 0.441 175.171 174.700 0.051 0.000 1.045 234 T CA 0.426 62.537 62.100 0.018 0.000 1.071 234 T CB 1.721 70.594 68.868 0.009 0.000 0.985 234 T HN 0.491 nan 8.240 nan 0.000 0.537 235 K N 0.765 121.202 120.400 0.062 0.000 2.412 235 K HA 0.133 4.453 4.320 -0.000 0.000 0.281 235 K C -1.138 175.569 176.600 0.178 0.000 1.027 235 K CA -0.501 55.843 56.287 0.094 0.000 0.989 235 K CB 0.270 32.806 32.500 0.059 0.000 0.935 235 K HN 0.713 nan 8.250 nan 0.000 0.475 236 W N 7.949 129.227 121.300 -0.037 0.000 2.336 236 W HA 0.291 4.950 4.660 -0.000 0.000 0.315 236 W C -1.427 175.071 176.519 -0.035 0.000 1.016 236 W CA -1.261 56.059 57.345 -0.041 0.000 1.318 236 W CB 0.540 29.964 29.460 -0.060 0.000 1.247 236 W HN 0.311 nan 8.180 nan 0.000 0.414 237 I N 7.741 128.319 120.570 0.013 0.000 2.322 237 I HA 0.121 4.291 4.170 -0.000 0.000 0.292 237 I C -0.022 175.916 176.117 -0.300 0.000 1.060 237 I CA -0.821 60.392 61.300 -0.146 0.000 1.309 237 I CB 0.276 38.249 38.000 -0.044 0.000 1.415 237 I HN 0.026 nan 8.210 nan 0.000 0.492 238 V N 7.972 127.595 119.914 -0.485 0.000 2.407 238 V HA 0.289 4.409 4.120 -0.000 0.000 0.278 238 V C 1.084 177.024 176.094 -0.258 0.000 1.037 238 V CA -0.317 61.688 62.300 -0.492 0.000 0.900 238 V CB 1.920 33.295 31.823 -0.747 0.000 0.983 238 V HN 0.592 nan 8.190 nan 0.000 0.459 239 L N 3.740 124.863 121.223 -0.167 0.000 2.500 239 L HA 0.377 4.717 4.340 -0.000 0.000 0.219 239 L C 0.808 177.611 176.870 -0.112 0.000 1.057 239 L CA 0.337 55.109 54.840 -0.113 0.000 0.854 239 L CB 0.195 42.213 42.059 -0.068 0.000 1.078 239 L HN 0.523 nan 8.230 nan 0.000 0.480 240 R N -1.173 119.258 120.500 -0.114 0.000 2.750 240 R HA 0.356 4.696 4.340 -0.000 0.000 0.281 240 R C 0.729 176.938 176.300 -0.151 0.000 0.972 240 R CA -0.578 55.452 56.100 -0.117 0.000 0.912 240 R CB 2.430 32.689 30.300 -0.069 0.000 1.187 240 R HN -0.312 nan 8.270 nan 0.000 0.464 241 V N 1.503 121.275 119.914 -0.237 0.000 2.392 241 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 241 V C 1.578 177.590 176.094 -0.136 0.000 1.059 241 V CA 2.530 64.660 62.300 -0.284 0.000 1.051 241 V CB -0.732 30.700 31.823 -0.652 0.000 0.658 241 V HN 0.921 nan 8.190 nan 0.000 0.455 242 D N -0.035 120.310 120.400 -0.091 0.000 2.263 242 D HA -0.219 4.420 4.640 -0.000 0.000 0.208 242 D C 1.748 178.075 176.300 0.044 0.000 0.971 242 D CA 1.321 55.316 54.000 -0.008 0.000 0.867 242 D CB -0.361 40.441 40.800 0.004 0.000 0.929 242 D HN 0.557 nan 8.370 nan 0.000 0.492 243 E N -0.752 119.476 120.200 0.047 0.000 2.216 243 E HA 0.004 4.354 4.350 -0.000 0.000 0.192 243 E C 1.617 178.370 176.600 0.256 0.000 0.988 243 E CA 0.458 56.949 56.400 0.152 0.000 0.834 243 E CB 0.142 29.924 29.700 0.136 0.000 0.772 243 E HN 0.412 nan 8.360 nan 0.000 0.479 244 I N 0.027 120.679 120.570 0.137 0.000 4.139 244 I HA -0.011 4.159 4.170 -0.000 0.000 0.320 244 I C 1.906 178.128 176.117 0.176 0.000 1.290 244 I CA 0.273 61.690 61.300 0.195 0.000 1.253 244 I CB 0.311 38.321 38.000 0.018 0.000 1.122 244 I HN -0.208 nan 8.210 nan 0.000 0.421 245 K N 1.696 122.159 120.400 0.105 0.000 2.089 245 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 245 K C -0.831 175.853 176.600 0.139 0.000 1.048 245 K CA 2.254 58.605 56.287 0.107 0.000 0.926 245 K CB -1.078 31.466 32.500 0.073 0.000 0.714 245 K HN 0.257 nan 8.250 nan 0.000 0.448 246 P HA -0.112 nan 4.420 nan 0.000 0.221 246 P C 0.056 177.469 177.300 0.189 0.000 1.145 246 P CA 1.182 64.367 63.100 0.142 0.000 0.795 246 P CB 0.040 31.815 31.700 0.125 0.000 0.775 247 D N -2.031 118.518 120.400 0.248 0.000 2.347 247 D HA 0.036 4.676 4.640 -0.000 0.000 0.213 247 D C 0.595 177.128 176.300 0.389 0.000 0.985 247 D CA 0.761 54.967 54.000 0.344 0.000 0.879 247 D CB -0.049 40.962 40.800 0.352 0.000 0.919 247 D HN 0.138 nan 8.370 nan 0.000 0.526 248 M N -0.114 119.651 119.600 0.275 0.000 2.209 248 M HA 0.337 4.817 4.480 -0.000 0.000 0.355 248 M C 1.429 177.795 176.300 0.110 0.000 1.171 248 M CA -0.419 55.003 55.300 0.204 0.000 1.069 248 M CB 1.439 34.137 32.600 0.163 0.000 1.622 248 M HN -0.135 nan 8.290 nan 0.000 0.459 249 G N 3.500 112.316 108.800 0.027 0.000 2.641 249 G HA2 0.424 4.384 3.960 -0.000 0.000 0.207 249 G HA3 0.424 4.384 3.960 -0.000 0.000 0.207 249 G C 0.195 175.097 174.900 0.002 0.000 1.137 249 G CA 0.096 45.195 45.100 -0.002 0.000 0.824 249 G HN 0.502 nan 8.290 nan 0.000 0.547 250 L N 0.405 121.633 121.223 0.008 0.000 2.472 250 L HA 0.482 4.822 4.340 -0.000 0.000 0.260 250 L C -1.108 175.909 176.870 0.245 0.000 0.963 250 L CA -0.754 54.151 54.840 0.108 0.000 0.829 250 L CB 2.783 44.912 42.059 0.117 0.000 1.348 250 L HN -0.072 nan 8.230 nan 0.000 0.408 251 L N 1.721 123.040 121.223 0.161 0.000 2.307 251 L HA 0.410 4.750 4.340 -0.000 0.000 0.282 251 L C 0.137 176.961 176.870 -0.077 0.000 1.051 251 L CA -0.616 54.235 54.840 0.018 0.000 0.804 251 L CB 1.370 43.413 42.059 -0.027 0.000 1.197 251 L HN 0.552 nan 8.230 nan 0.000 0.431 252 N N 1.234 119.541 118.700 -0.655 0.000 2.395 252 N HA -0.115 4.625 4.740 -0.000 0.000 0.246 252 N C -0.648 174.677 175.510 -0.308 0.000 1.246 252 N CA 0.108 52.702 53.050 -0.760 0.000 0.879 252 N CB 0.309 37.991 38.487 -1.341 0.000 1.098 252 N HN 0.341 nan 8.380 nan 0.000 0.444 253 Y N 2.865 123.025 120.300 -0.233 0.000 2.721 253 Y HA 0.236 4.786 4.550 -0.000 0.000 0.329 253 Y C -0.629 175.127 175.900 -0.239 0.000 1.211 253 Y CA 0.114 58.109 58.100 -0.174 0.000 1.512 253 Y CB 0.206 38.596 38.460 -0.118 0.000 1.249 253 Y HN 0.195 nan 8.280 nan 0.000 0.549 254 V N 7.537 126.797 119.914 -1.090 0.000 2.525 254 V HA 0.206 4.326 4.120 -0.000 0.000 0.299 254 V C -0.221 175.055 176.094 -1.364 0.000 1.034 254 V CA -1.451 60.199 62.300 -1.082 0.000 0.863 254 V CB 1.597 32.852 31.823 -0.947 0.000 0.999 254 V HN 0.877 nan 8.190 nan 0.000 0.423 255 N N 2.454 120.567 118.700 -0.979 0.000 2.482 255 N HA 0.563 5.303 4.740 -0.000 0.000 0.260 255 N C 0.291 175.641 175.510 -0.267 0.000 1.236 255 N CA 0.911 53.661 53.050 -0.500 0.000 0.938 255 N CB 0.895 39.328 38.487 -0.090 0.000 1.128 255 N HN 1.191 nan 8.380 nan 0.000 0.448 256 G N 0.211 108.993 108.800 -0.030 0.000 2.662 256 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 256 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 256 G C -0.312 174.712 174.900 0.206 0.000 1.271 256 G CA -0.454 44.704 45.100 0.097 0.000 0.816 256 G HN 0.717 nan 8.290 nan 0.000 0.608 257 T N -2.079 112.520 114.554 0.075 0.000 2.860 257 T HA 0.650 5.000 4.350 -0.000 0.000 0.299 257 T C 1.022 175.596 174.700 -0.211 0.000 1.045 257 T CA 0.602 62.690 62.100 -0.019 0.000 1.071 257 T CB 0.973 69.815 68.868 -0.043 0.000 0.985 257 T HN 2.353 nan 8.240 nan 0.000 0.537 258 c N 0.977 119.417 118.600 -0.266 0.000 3.291 258 c HA 0.621 5.191 4.570 -0.000 0.000 0.316 258 c C -0.595 173.313 174.090 -0.303 0.000 1.391 258 c CA -1.241 54.842 56.329 -0.410 0.000 1.394 258 c CB 0.859 43.024 42.510 -0.574 0.000 1.744 258 c HN 0.972 nan 8.230 nan 0.000 0.461 259 Q N 1.143 120.710 119.800 -0.389 0.000 2.297 259 Q HA 0.331 4.671 4.340 -0.000 0.000 0.267 259 Q C 1.058 176.697 176.000 -0.601 0.000 1.006 259 Q CA 0.713 56.219 55.803 -0.496 0.000 0.896 259 Q CB 1.418 29.785 28.738 -0.618 0.000 1.186 259 Q HN 0.956 nan 8.270 nan 0.000 0.392 260 T N -2.282 112.053 114.554 -0.366 0.000 3.037 260 T HA 0.019 4.369 4.350 -0.000 0.000 0.252 260 T C 0.999 175.589 174.700 -0.183 0.000 1.073 260 T CA 0.575 62.535 62.100 -0.234 0.000 1.091 260 T CB 0.275 69.064 68.868 -0.132 0.000 0.935 260 T HN 0.658 nan 8.240 nan 0.000 0.488 261 T N 0.000 114.438 114.554 -0.193 0.000 3.816 261 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 261 T CA 0.000 62.049 62.100 -0.085 0.000 1.349 261 T CB 0.000 68.841 68.868 -0.046 0.000 0.612 261 T HN 0.000 nan 8.240 nan 0.000 0.658