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 3jqb_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.549 176.600 -0.085 0.000 1.382 2 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 2 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 3 A N 1.746 124.501 122.820 -0.110 0.000 2.371 3 A HA 0.583 4.911 4.320 0.014 0.000 0.257 3 A C -2.413 175.044 177.584 -0.212 0.000 1.089 3 A CA -0.909 51.018 52.037 -0.183 0.000 0.794 3 A CB -0.038 18.842 19.000 -0.199 0.000 1.029 3 A HN 0.232 nan 8.150 nan 0.000 0.488 4 P HA 0.469 nan 4.420 nan 0.000 0.274 4 P C -0.672 176.513 177.300 -0.191 0.000 1.237 4 P CA -0.112 62.822 63.100 -0.277 0.000 0.793 4 P CB 1.080 32.495 31.700 -0.475 0.000 0.977 5 A N 0.997 123.802 122.820 -0.025 0.000 2.365 5 A HA 0.793 5.121 4.320 0.014 0.000 0.318 5 A C -0.966 176.725 177.584 0.178 0.000 1.091 5 A CA -0.660 51.379 52.037 0.003 0.000 0.763 5 A CB 1.232 20.224 19.000 -0.014 0.000 1.248 5 A HN 0.530 nan 8.150 nan 0.000 0.442 6 A N 1.249 124.158 122.820 0.148 0.000 2.393 6 A HA 0.668 4.996 4.320 0.014 0.000 0.306 6 A C -0.998 176.641 177.584 0.090 0.000 1.050 6 A CA -0.442 51.644 52.037 0.082 0.000 0.724 6 A CB 1.359 20.300 19.000 -0.100 0.000 1.248 6 A HN 1.110 nan 8.150 nan 0.000 0.424 7 V N 2.776 122.737 119.914 0.079 0.000 2.370 7 V HA 0.438 4.567 4.120 0.014 0.000 0.279 7 V C -0.384 175.726 176.094 0.026 0.000 1.029 7 V CA -0.312 62.037 62.300 0.082 0.000 0.870 7 V CB 1.311 33.192 31.823 0.097 0.000 0.984 7 V HN 0.630 nan 8.190 nan 0.000 0.451 8 V N 4.326 124.271 119.914 0.053 0.000 2.409 8 V HA 0.439 4.567 4.120 0.014 0.000 0.291 8 V C 0.388 176.538 176.094 0.092 0.000 1.020 8 V CA -0.608 61.714 62.300 0.037 0.000 0.848 8 V CB 1.944 33.786 31.823 0.032 0.000 0.990 8 V HN 0.969 nan 8.190 nan 0.000 0.430 9 T N 0.728 115.309 114.554 0.045 0.000 2.889 9 T HA 0.544 4.902 4.350 0.014 0.000 0.291 9 T C 1.021 175.853 174.700 0.221 0.000 0.995 9 T CA 0.356 62.506 62.100 0.084 0.000 1.092 9 T CB 1.329 70.093 68.868 -0.173 0.000 0.954 9 T HN 1.978 nan 8.240 nan 0.000 0.506 10 G N 1.349 110.435 108.800 0.477 0.000 2.323 10 G HA2 -0.049 3.919 3.960 0.014 0.000 0.292 10 G HA3 -0.049 3.919 3.960 0.014 0.000 0.292 10 G C 0.696 175.694 174.900 0.163 0.000 1.040 10 G CA 0.014 45.275 45.100 0.269 0.000 0.942 10 G HN 1.550 nan 8.290 nan 0.000 0.506 11 A N -0.972 121.946 122.820 0.164 0.000 2.275 11 A HA 0.695 5.024 4.320 0.014 0.000 0.212 11 A C 2.385 180.012 177.584 0.071 0.000 1.201 11 A CA 1.315 53.414 52.037 0.103 0.000 0.843 11 A CB -0.125 18.939 19.000 0.107 0.000 0.873 11 A HN 1.716 nan 8.150 nan 0.000 0.492 12 A N -0.147 122.718 122.820 0.074 0.000 1.968 12 A HA 0.130 4.458 4.320 0.014 0.000 0.217 12 A C 1.085 178.676 177.584 0.013 0.000 1.169 12 A CA 1.016 53.068 52.037 0.026 0.000 0.638 12 A CB 0.053 19.060 19.000 0.011 0.000 0.812 12 A HN 0.434 nan 8.150 nan 0.000 0.446 13 K N -2.482 117.934 120.400 0.028 0.000 2.480 13 K HA 0.595 4.923 4.320 0.014 0.000 0.258 13 K C 0.050 176.660 176.600 0.018 0.000 0.990 13 K CA -0.957 55.340 56.287 0.017 0.000 0.857 13 K CB 2.159 34.671 32.500 0.020 0.000 1.384 13 K HN 0.257 nan 8.250 nan 0.000 0.446 14 R N -0.293 120.212 120.500 0.007 0.000 3.934 14 R HA -0.320 4.028 4.340 0.014 0.000 0.384 14 R C 1.523 177.822 176.300 -0.003 0.000 0.241 14 R CA 1.717 57.817 56.100 -0.000 0.000 1.241 14 R CB -1.559 28.740 30.300 -0.002 0.000 0.999 14 R HN 0.637 nan 8.270 nan 0.000 0.562 15 I N 0.295 120.860 120.570 -0.008 0.000 2.252 15 I HA -0.174 4.004 4.170 0.014 0.000 0.245 15 I C 2.504 178.619 176.117 -0.003 0.000 1.102 15 I CA 1.805 63.097 61.300 -0.013 0.000 1.385 15 I CB -0.590 37.394 38.000 -0.027 0.000 1.064 15 I HN 0.741 nan 8.210 nan 0.000 0.414 16 G N 0.483 109.290 108.800 0.011 0.000 2.440 16 G HA2 -0.285 3.683 3.960 0.014 0.000 0.218 16 G HA3 -0.285 3.683 3.960 0.014 0.000 0.218 16 G C 1.781 176.694 174.900 0.021 0.000 1.154 16 G CA 0.666 45.780 45.100 0.023 0.000 0.767 16 G HN 0.263 nan 8.290 nan 0.000 0.552 17 R N 0.497 121.008 120.500 0.019 0.000 2.083 17 R HA -0.034 4.314 4.340 0.014 0.000 0.237 17 R C 2.916 179.221 176.300 0.007 0.000 1.137 17 R CA 1.559 57.666 56.100 0.012 0.000 0.951 17 R CB -0.436 29.867 30.300 0.006 0.000 0.851 17 R HN 0.293 nan 8.270 nan 0.000 0.434 18 A N 0.985 123.807 122.820 0.003 0.000 1.908 18 A HA -0.160 4.168 4.320 0.014 0.000 0.218 18 A C 2.162 179.747 177.584 0.002 0.000 1.181 18 A CA 1.528 53.566 52.037 0.002 0.000 0.627 18 A CB -0.516 18.483 19.000 -0.003 0.000 0.818 18 A HN 0.377 nan 8.150 nan 0.000 0.445 19 I N -0.355 120.212 120.570 -0.005 0.000 2.226 19 I HA -0.269 3.909 4.170 0.014 0.000 0.245 19 I C 2.979 179.086 176.117 -0.016 0.000 1.100 19 I CA 1.038 62.327 61.300 -0.019 0.000 1.374 19 I CB -0.367 37.615 38.000 -0.030 0.000 1.057 19 I HN 0.356 nan 8.210 nan 0.000 0.413 20 A N 0.479 123.299 122.820 0.001 0.000 1.877 20 A HA -0.153 4.176 4.320 0.014 0.000 0.216 20 A C 2.452 180.062 177.584 0.043 0.000 1.186 20 A CA 1.794 53.840 52.037 0.017 0.000 0.620 20 A CB -1.012 18.003 19.000 0.024 0.000 0.822 20 A HN 0.223 nan 8.150 nan 0.000 0.443 21 V N 0.063 119.998 119.914 0.034 0.000 2.287 21 V HA -0.283 3.845 4.120 0.014 0.000 0.248 21 V C 2.555 178.703 176.094 0.091 0.000 1.053 21 V CA 2.488 64.823 62.300 0.058 0.000 1.027 21 V CB -0.613 31.229 31.823 0.033 0.000 0.646 21 V HN 0.627 nan 8.190 nan 0.000 0.447 22 K N -0.616 119.815 120.400 0.051 0.000 2.148 22 K HA -0.061 4.267 4.320 0.014 0.000 0.204 22 K C 2.111 178.741 176.600 0.050 0.000 1.050 22 K CA 1.020 57.334 56.287 0.045 0.000 0.942 22 K CB -0.118 32.395 32.500 0.022 0.000 0.724 22 K HN 0.367 nan 8.250 nan 0.000 0.446 23 L N -0.089 121.149 121.223 0.025 0.000 2.056 23 L HA -0.213 4.136 4.340 0.014 0.000 0.207 23 L C 2.678 179.647 176.870 0.166 0.000 1.078 23 L CA 1.256 56.097 54.840 0.003 0.000 0.749 23 L CB -0.555 41.398 42.059 -0.177 0.000 0.901 23 L HN 0.409 nan 8.230 nan 0.000 0.433 24 H N 0.255 119.358 119.070 0.056 0.000 2.353 24 H HA -0.182 4.382 4.556 0.014 0.000 0.300 24 H C 2.134 177.492 175.328 0.049 0.000 1.090 24 H CA 1.824 57.904 56.048 0.054 0.000 1.327 24 H CB 0.266 30.043 29.762 0.025 0.000 1.383 24 H HN 0.439 nan 8.280 nan 0.000 0.508 25 Q N -0.427 119.412 119.800 0.065 0.000 2.170 25 Q HA -0.086 4.262 4.340 0.014 0.000 0.203 25 Q C 2.029 178.020 176.000 -0.015 0.000 0.976 25 Q CA 1.878 57.685 55.803 0.008 0.000 0.858 25 Q CB 0.167 28.936 28.738 0.053 0.000 0.907 25 Q HN 0.427 nan 8.270 nan 0.000 0.433 26 T N -1.392 113.187 114.554 0.041 0.000 3.085 26 T HA 0.072 4.430 4.350 0.014 0.000 0.263 26 T C 1.153 175.855 174.700 0.003 0.000 1.127 26 T CA 0.941 63.079 62.100 0.063 0.000 1.103 26 T CB 0.266 69.231 68.868 0.163 0.000 0.921 26 T HN 0.578 nan 8.240 nan 0.000 0.510 27 G N -0.082 108.686 108.800 -0.055 0.000 2.205 27 G HA2 -0.163 3.805 3.960 0.014 0.000 0.180 27 G HA3 -0.163 3.805 3.960 0.014 0.000 0.180 27 G C -0.144 174.626 174.900 -0.216 0.000 1.004 27 G CA -0.823 44.171 45.100 -0.177 0.000 0.670 27 G HN 0.462 nan 8.290 nan 0.000 0.496 28 Y N 1.519 121.727 120.300 -0.154 0.000 2.346 28 Y HA 0.569 5.127 4.550 0.014 0.000 0.330 28 Y C 1.489 177.285 175.900 -0.173 0.000 1.178 28 Y CA -0.036 57.978 58.100 -0.143 0.000 1.331 28 Y CB 0.569 38.980 38.460 -0.082 0.000 1.253 28 Y HN 0.087 nan 8.280 nan 0.000 0.529 29 R N 1.947 122.342 120.500 -0.175 0.000 2.410 29 R HA 0.577 4.925 4.340 0.014 0.000 0.288 29 R C -1.099 175.004 176.300 -0.328 0.000 1.051 29 R CA -0.835 54.989 56.100 -0.460 0.000 1.021 29 R CB 0.982 30.537 30.300 -1.243 0.000 1.032 29 R HN 0.510 nan 8.270 nan 0.000 0.481 30 V N -0.774 119.072 119.914 -0.112 0.000 2.735 30 V HA 0.503 4.631 4.120 0.014 0.000 0.310 30 V C -0.300 175.977 176.094 0.305 0.000 1.061 30 V CA -1.043 61.325 62.300 0.112 0.000 0.913 30 V CB 2.050 33.933 31.823 0.101 0.000 1.005 30 V HN 0.391 nan 8.190 nan 0.000 0.428 31 V N 5.415 125.505 119.914 0.292 0.000 2.364 31 V HA 0.421 4.549 4.120 0.014 0.000 0.272 31 V C 0.146 176.355 176.094 0.192 0.000 1.036 31 V CA -0.132 62.322 62.300 0.257 0.000 0.880 31 V CB 1.053 33.009 31.823 0.223 0.000 0.991 31 V HN 0.782 nan 8.190 nan 0.000 0.460 32 I N 5.853 126.534 120.570 0.185 0.000 2.269 32 I HA 0.227 4.405 4.170 0.014 0.000 0.293 32 I C 0.615 176.883 176.117 0.251 0.000 1.106 32 I CA -0.103 61.302 61.300 0.176 0.000 1.248 32 I CB 0.025 38.097 38.000 0.120 0.000 1.444 32 I HN 0.655 nan 8.210 nan 0.000 0.497 33 H N 7.931 127.091 119.070 0.150 0.000 2.629 33 H HA 0.277 4.837 4.556 0.006 0.000 0.357 33 H C -1.397 174.061 175.328 0.217 0.000 1.121 33 H CA -0.001 56.124 56.048 0.128 0.000 1.406 33 H CB 1.028 30.822 29.762 0.053 0.000 1.456 33 H HN 0.572 nan 8.280 nan 0.000 0.579 34 Y N 1.770 121.603 120.300 -0.780 0.000 2.625 34 Y HA 0.264 4.831 4.550 0.027 0.000 0.338 34 Y C 0.063 175.679 175.900 -0.473 0.000 1.123 34 Y CA -0.932 56.867 58.100 -0.501 0.000 1.046 34 Y CB 1.163 39.514 38.460 -0.181 0.000 1.299 34 Y HN 0.697 nan 8.280 nan 0.000 0.464 35 H N 0.112 119.081 119.070 -0.169 0.000 2.249 35 H HA 0.268 4.840 4.556 0.027 0.000 0.261 35 H C 0.090 175.464 175.328 0.077 0.000 0.976 35 H CA 0.423 56.414 56.048 -0.096 0.000 1.322 35 H CB 0.697 30.465 29.762 0.011 0.000 1.418 35 H HN 0.734 nan 8.280 nan 0.000 0.561 36 N N 0.337 119.013 118.700 -0.039 0.000 2.368 36 N HA 0.037 4.785 4.740 0.014 0.000 0.178 36 N C 0.063 175.592 175.510 0.032 0.000 1.076 36 N CA 0.243 53.236 53.050 -0.095 0.000 0.889 36 N CB 0.771 39.172 38.487 -0.143 0.000 1.040 36 N HN 0.027 nan 8.380 nan 0.000 0.463 37 S N 1.327 117.076 115.700 0.082 0.000 3.812 37 S HA 0.338 4.816 4.470 0.014 0.000 0.195 37 S C 1.317 175.792 174.600 -0.208 0.000 1.460 37 S CA -0.360 57.829 58.200 -0.018 0.000 1.052 37 S CB 0.381 63.582 63.200 0.002 0.000 1.385 37 S HN 0.308 nan 8.310 nan 0.000 0.490 38 A N 2.018 124.674 122.820 -0.273 0.000 1.858 38 A HA -0.153 4.176 4.320 0.014 0.000 0.216 38 A C 2.117 179.439 177.584 -0.438 0.000 1.190 38 A CA 1.398 53.058 52.037 -0.628 0.000 0.617 38 A CB -0.444 18.412 19.000 -0.240 0.000 0.827 38 A HN 0.643 nan 8.150 nan 0.000 0.443 39 E N 0.063 120.127 120.200 -0.226 0.000 2.058 39 E HA -0.193 4.165 4.350 0.014 0.000 0.194 39 E C 2.155 178.664 176.600 -0.151 0.000 0.997 39 E CA 1.339 57.646 56.400 -0.155 0.000 0.801 39 E CB -0.288 29.355 29.700 -0.094 0.000 0.746 39 E HN 0.493 nan 8.360 nan 0.000 0.450 40 A N 1.247 123.982 122.820 -0.142 0.000 1.902 40 A HA -0.071 4.257 4.320 0.014 0.000 0.217 40 A C 2.411 179.917 177.584 -0.130 0.000 1.181 40 A CA 1.909 53.882 52.037 -0.107 0.000 0.623 40 A CB -0.723 18.234 19.000 -0.072 0.000 0.818 40 A HN 0.433 nan 8.150 nan 0.000 0.443 41 A N -0.515 122.174 122.820 -0.220 0.000 1.877 41 A HA -0.015 4.314 4.320 0.014 0.000 0.216 41 A C 2.233 179.711 177.584 -0.176 0.000 1.186 41 A CA 1.850 53.753 52.037 -0.224 0.000 0.620 41 A CB -0.952 17.764 19.000 -0.473 0.000 0.822 41 A HN 0.399 nan 8.150 nan 0.000 0.443 42 V N 1.010 120.794 119.914 -0.216 0.000 2.343 42 V HA -0.240 3.888 4.120 0.014 0.000 0.247 42 V C 2.998 179.041 176.094 -0.085 0.000 1.051 42 V CA 2.385 64.607 62.300 -0.131 0.000 1.036 42 V CB -0.976 30.769 31.823 -0.130 0.000 0.654 42 V HN 0.813 nan 8.190 nan 0.000 0.451 43 S N 0.389 116.038 115.700 -0.086 0.000 2.402 43 S HA -0.166 4.313 4.470 0.014 0.000 0.229 43 S C 1.938 176.505 174.600 -0.054 0.000 1.021 43 S CA 1.570 59.733 58.200 -0.061 0.000 0.974 43 S CB -0.535 62.632 63.200 -0.056 0.000 0.800 43 S HN 0.416 nan 8.310 nan 0.000 0.484 44 L N 2.229 123.417 121.223 -0.060 0.000 2.027 44 L HA 0.239 4.587 4.340 0.014 0.000 0.206 44 L C 2.658 179.488 176.870 -0.067 0.000 1.074 44 L CA 1.727 56.533 54.840 -0.056 0.000 0.745 44 L CB -1.361 40.671 42.059 -0.045 0.000 0.898 44 L HN 0.317 nan 8.230 nan 0.000 0.433 45 A N -0.647 122.140 122.820 -0.055 0.000 1.902 45 A HA -0.226 4.102 4.320 0.014 0.000 0.217 45 A C 1.991 179.548 177.584 -0.046 0.000 1.181 45 A CA 1.896 53.907 52.037 -0.044 0.000 0.623 45 A CB -0.917 18.077 19.000 -0.011 0.000 0.818 45 A HN 0.545 nan 8.150 nan 0.000 0.443 46 D N -0.649 119.728 120.400 -0.039 0.000 2.104 46 D HA -0.176 4.472 4.640 0.014 0.000 0.194 46 D C 1.893 178.173 176.300 -0.033 0.000 0.994 46 D CA 1.604 55.587 54.000 -0.029 0.000 0.830 46 D CB -0.390 40.394 40.800 -0.027 0.000 0.959 46 D HN 0.740 nan 8.370 nan 0.000 0.452 47 E N 0.110 120.283 120.200 -0.045 0.000 2.077 47 E HA -0.129 4.230 4.350 0.014 0.000 0.193 47 E C 2.235 178.795 176.600 -0.066 0.000 0.989 47 E CA 0.580 56.955 56.400 -0.043 0.000 0.800 47 E CB -0.019 29.657 29.700 -0.041 0.000 0.746 47 E HN 0.229 nan 8.360 nan 0.000 0.452 48 L N 0.685 121.818 121.223 -0.149 0.000 2.109 48 L HA -0.105 4.243 4.340 0.014 0.000 0.207 48 L C 2.250 179.029 176.870 -0.150 0.000 1.086 48 L CA 0.579 55.213 54.840 -0.342 0.000 0.760 48 L CB -0.465 41.178 42.059 -0.693 0.000 0.910 48 L HN 0.143 nan 8.230 nan 0.000 0.437 49 N N 0.610 119.272 118.700 -0.062 0.000 2.309 49 N HA -0.186 4.562 4.740 0.014 0.000 0.182 49 N C 1.757 177.290 175.510 0.039 0.000 1.018 49 N CA 1.028 54.092 53.050 0.023 0.000 0.876 49 N CB -0.059 38.444 38.487 0.026 0.000 0.972 49 N HN 0.340 nan 8.380 nan 0.000 0.434 50 K N 1.167 121.580 120.400 0.021 0.000 2.057 50 K HA -0.157 4.171 4.320 0.014 0.000 0.207 50 K C 1.815 178.443 176.600 0.048 0.000 1.049 50 K CA 1.239 57.542 56.287 0.028 0.000 0.931 50 K CB 0.061 32.570 32.500 0.015 0.000 0.714 50 K HN -0.089 nan 8.250 nan 0.000 0.440 51 E N 0.503 120.747 120.200 0.074 0.000 2.028 51 E HA -0.054 4.305 4.350 0.014 0.000 0.191 51 E C -0.182 176.484 176.600 0.110 0.000 0.988 51 E CA 1.294 57.760 56.400 0.110 0.000 0.799 51 E CB 0.317 30.132 29.700 0.193 0.000 0.755 51 E HN 0.159 nan 8.360 nan 0.000 0.447 52 R N 0.034 120.628 120.500 0.157 0.000 2.502 52 R HA 0.382 4.730 4.340 0.014 0.000 0.298 52 R C -1.072 175.298 176.300 0.118 0.000 1.018 52 R CA -0.423 55.745 56.100 0.114 0.000 0.899 52 R CB 2.098 32.449 30.300 0.085 0.000 1.181 52 R HN -0.049 nan 8.270 nan 0.000 0.444 53 S N 2.417 118.164 115.700 0.079 0.000 2.537 53 S HA -0.003 4.476 4.470 0.014 0.000 0.286 53 S C 0.317 174.976 174.600 0.098 0.000 1.299 53 S CA -0.078 58.167 58.200 0.075 0.000 1.067 53 S CB 0.110 63.342 63.200 0.054 0.000 0.864 53 S HN 0.745 nan 8.310 nan 0.000 0.494 54 N N 0.192 118.960 118.700 0.113 0.000 2.738 54 N HA -0.160 4.588 4.740 0.014 0.000 0.249 54 N C 0.516 176.181 175.510 0.259 0.000 1.047 54 N CA 1.139 54.285 53.050 0.161 0.000 0.707 54 N CB -1.739 36.827 38.487 0.130 0.000 0.937 54 N HN 0.816 nan 8.380 nan 0.000 0.545 55 T N -5.022 109.672 114.554 0.235 0.000 3.043 55 T HA 0.622 4.980 4.350 0.014 0.000 0.272 55 T C 0.315 175.145 174.700 0.218 0.000 0.990 55 T CA 0.244 62.459 62.100 0.192 0.000 0.897 55 T CB 0.752 69.733 68.868 0.188 0.000 1.111 55 T HN 0.478 nan 8.240 nan 0.000 0.529 56 A N 1.538 124.519 122.820 0.269 0.000 2.381 56 A HA 0.787 5.115 4.320 0.014 0.000 0.299 56 A C -0.490 177.235 177.584 0.235 0.000 1.049 56 A CA -0.756 51.415 52.037 0.224 0.000 0.715 56 A CB 1.652 20.663 19.000 0.018 0.000 1.222 56 A HN 0.897 nan 8.150 nan 0.000 0.428 57 V N 0.680 120.755 119.914 0.267 0.000 3.001 57 V HA 0.934 5.062 4.120 0.014 0.000 0.314 57 V C 0.075 176.254 176.094 0.143 0.000 1.099 57 V CA -0.635 61.749 62.300 0.140 0.000 0.989 57 V CB 1.201 33.038 31.823 0.024 0.000 1.040 57 V HN 1.521 nan 8.190 nan 0.000 0.434 58 V N -0.338 119.655 119.914 0.132 0.000 2.850 58 V HA 0.876 5.004 4.120 0.014 0.000 0.315 58 V C -0.154 176.073 176.094 0.222 0.000 1.064 58 V CA -0.488 61.940 62.300 0.215 0.000 0.979 58 V CB 1.243 33.203 31.823 0.228 0.000 1.039 58 V HN 1.411 nan 8.190 nan 0.000 0.452 59 C N 3.824 123.262 119.300 0.230 0.000 2.607 59 C HA 0.506 4.974 4.460 0.014 0.000 0.350 59 C C -0.659 174.128 174.990 -0.338 0.000 1.101 59 C CA -0.247 58.798 59.018 0.044 0.000 1.282 59 C CB 1.264 29.067 27.740 0.105 0.000 1.825 59 C HN 1.085 nan 8.230 nan 0.000 0.460 60 Q N 3.072 122.584 119.800 -0.481 0.000 2.257 60 Q HA 0.738 5.086 4.340 0.014 0.000 0.255 60 Q C -0.687 175.154 176.000 -0.264 0.000 0.920 60 Q CA 0.136 55.464 55.803 -0.791 0.000 0.927 60 Q CB 1.756 30.129 28.738 -0.607 0.000 1.229 60 Q HN 1.036 nan 8.270 nan 0.000 0.433 61 A N 3.737 126.460 122.820 -0.163 0.000 2.547 61 A HA 0.280 4.608 4.320 0.014 0.000 0.298 61 A C -1.465 176.207 177.584 0.145 0.000 1.062 61 A CA -0.809 51.276 52.037 0.081 0.000 0.748 61 A CB 1.154 20.245 19.000 0.151 0.000 1.288 61 A HN 0.680 nan 8.150 nan 0.000 0.396 62 D N 1.777 122.208 120.400 0.053 0.000 2.348 62 D HA 0.399 5.048 4.640 0.014 0.000 0.253 62 D C 0.485 176.717 176.300 -0.112 0.000 1.161 62 D CA 0.077 53.958 54.000 -0.199 0.000 0.876 62 D CB 0.673 41.417 40.800 -0.094 0.000 1.160 62 D HN 0.384 nan 8.370 nan 0.000 0.459 63 L N 2.788 123.919 121.223 -0.153 0.000 2.700 63 L HA 0.153 4.501 4.340 0.014 0.000 0.234 63 L C 0.646 177.485 176.870 -0.053 0.000 1.156 63 L CA -0.173 54.624 54.840 -0.072 0.000 0.946 63 L CB -0.003 42.020 42.059 -0.060 0.000 1.216 63 L HN 0.327 nan 8.230 nan 0.000 0.493 64 T N 0.632 115.144 114.554 -0.070 0.000 2.940 64 T HA -0.048 4.311 4.350 0.014 0.000 0.309 64 T C 0.426 175.125 174.700 -0.002 0.000 1.056 64 T CA -0.015 62.072 62.100 -0.021 0.000 1.137 64 T CB 0.479 69.340 68.868 -0.012 0.000 0.976 64 T HN 0.095 nan 8.240 nan 0.000 0.547 65 N N 2.002 120.709 118.700 0.012 0.000 2.468 65 N HA 0.263 5.011 4.740 0.014 0.000 0.265 65 N C -0.367 175.153 175.510 0.016 0.000 1.199 65 N CA 0.133 53.193 53.050 0.016 0.000 0.928 65 N CB 0.217 38.714 38.487 0.015 0.000 1.059 65 N HN 0.782 nan 8.380 nan 0.000 0.467 66 S N 2.032 117.742 115.700 0.017 0.000 2.703 66 S HA 0.259 4.738 4.470 0.014 0.000 0.273 66 S C 0.671 175.282 174.600 0.018 0.000 1.178 66 S CA -0.806 57.404 58.200 0.017 0.000 0.838 66 S CB 0.321 63.531 63.200 0.017 0.000 1.178 66 S HN 0.543 nan 8.310 nan 0.000 0.494 67 N N 0.820 119.530 118.700 0.016 0.000 2.309 67 N HA -0.126 4.622 4.740 0.014 0.000 0.182 67 N C 1.693 177.212 175.510 0.016 0.000 1.018 67 N CA 1.855 54.914 53.050 0.016 0.000 0.876 67 N CB -0.993 37.502 38.487 0.013 0.000 0.972 67 N HN 0.991 nan 8.380 nan 0.000 0.434 68 V N -2.487 117.436 119.914 0.015 0.000 3.608 68 V HA 0.149 4.278 4.120 0.014 0.000 0.269 68 V C 2.261 178.363 176.094 0.013 0.000 1.245 68 V CA 0.052 62.360 62.300 0.013 0.000 1.138 68 V CB -0.820 31.011 31.823 0.013 0.000 0.841 68 V HN 0.064 nan 8.190 nan 0.000 0.451 69 L N 1.690 122.922 121.223 0.015 0.000 2.012 69 L HA 0.039 4.387 4.340 0.014 0.000 0.210 69 L C 0.011 176.889 176.870 0.013 0.000 1.073 69 L CA 2.536 57.384 54.840 0.013 0.000 0.748 69 L CB -1.669 40.400 42.059 0.018 0.000 0.891 69 L HN 0.272 nan 8.230 nan 0.000 0.431 70 P HA -0.174 nan 4.420 nan 0.000 0.216 70 P C 1.506 178.806 177.300 0.000 0.000 1.150 70 P CA 2.084 65.193 63.100 0.014 0.000 0.843 70 P CB -0.214 31.500 31.700 0.023 0.000 0.787 71 A N -0.832 121.989 122.820 0.002 0.000 1.929 71 A HA -0.124 4.204 4.320 0.014 0.000 0.216 71 A C 2.303 179.887 177.584 0.001 0.000 1.176 71 A CA 1.901 53.938 52.037 -0.001 0.000 0.628 71 A CB -1.395 17.605 19.000 0.002 0.000 0.816 71 A HN 0.128 nan 8.150 nan 0.000 0.444 72 S N -0.609 115.093 115.700 0.003 0.000 2.368 72 S HA -0.197 4.281 4.470 0.014 0.000 0.225 72 S C 1.917 176.516 174.600 -0.001 0.000 1.030 72 S CA 1.466 59.669 58.200 0.005 0.000 0.999 72 S CB -0.723 62.480 63.200 0.006 0.000 0.844 72 S HN 0.713 nan 8.310 nan 0.000 0.459 73 C N 1.400 120.693 119.300 -0.012 0.000 2.440 73 C HA -0.014 4.454 4.460 0.014 0.000 0.278 73 C C 2.741 177.728 174.990 -0.006 0.000 1.295 73 C CA 0.692 59.697 59.018 -0.022 0.000 1.738 73 C CB -1.134 26.587 27.740 -0.031 0.000 1.987 73 C HN 0.709 nan 8.230 nan 0.000 0.492 74 E N 0.992 121.188 120.200 -0.007 0.000 2.110 74 E HA -0.185 4.173 4.350 0.014 0.000 0.193 74 E C 1.967 178.576 176.600 0.015 0.000 0.988 74 E CA 1.234 57.632 56.400 -0.004 0.000 0.804 74 E CB -0.012 29.677 29.700 -0.018 0.000 0.745 74 E HN 0.520 nan 8.360 nan 0.000 0.458 75 E N 0.211 120.420 120.200 0.015 0.000 2.216 75 E HA -0.071 4.288 4.350 0.014 0.000 0.192 75 E C 2.178 178.805 176.600 0.045 0.000 0.988 75 E CA 0.463 56.879 56.400 0.025 0.000 0.834 75 E CB -0.028 29.681 29.700 0.016 0.000 0.772 75 E HN 0.466 nan 8.360 nan 0.000 0.479 76 I N 1.020 121.616 120.570 0.044 0.000 2.179 76 I HA -0.250 3.928 4.170 0.014 0.000 0.242 76 I C 2.142 178.315 176.117 0.094 0.000 1.088 76 I CA 0.779 62.114 61.300 0.060 0.000 1.357 76 I CB -0.176 37.835 38.000 0.017 0.000 1.051 76 I HN 0.063 nan 8.210 nan 0.000 0.409 77 I N 0.796 121.433 120.570 0.111 0.000 2.252 77 I HA -0.239 3.940 4.170 0.014 0.000 0.245 77 I C 2.182 178.466 176.117 0.277 0.000 1.102 77 I CA 1.503 62.921 61.300 0.196 0.000 1.385 77 I CB -1.608 36.511 38.000 0.199 0.000 1.064 77 I HN 0.303 nan 8.210 nan 0.000 0.414 78 N N 0.654 119.464 118.700 0.184 0.000 2.149 78 N HA -0.169 4.579 4.740 0.014 0.000 0.188 78 N C 2.046 177.651 175.510 0.159 0.000 1.019 78 N CA 1.509 54.663 53.050 0.173 0.000 0.857 78 N CB -0.453 38.067 38.487 0.055 0.000 0.997 78 N HN 0.264 nan 8.380 nan 0.000 0.426 79 S N -0.235 115.524 115.700 0.098 0.000 2.420 79 S HA -0.151 4.327 4.470 0.014 0.000 0.237 79 S C 2.280 176.885 174.600 0.008 0.000 1.023 79 S CA 1.126 59.351 58.200 0.043 0.000 0.991 79 S CB -0.573 62.654 63.200 0.045 0.000 0.792 79 S HN 0.520 nan 8.310 nan 0.000 0.488 80 C N 0.078 119.422 119.300 0.073 0.000 2.486 80 C HA 0.206 4.675 4.460 0.014 0.000 0.279 80 C C 2.150 177.113 174.990 -0.045 0.000 1.302 80 C CA 0.381 59.421 59.018 0.037 0.000 1.720 80 C CB -1.825 25.945 27.740 0.050 0.000 2.030 80 C HN 0.706 nan 8.230 nan 0.000 0.490 81 F N 1.214 121.179 119.950 0.025 0.000 2.234 81 F HA -0.021 4.512 4.527 0.010 0.000 0.299 81 F C 2.645 178.426 175.800 -0.031 0.000 1.087 81 F CA 1.420 59.425 58.000 0.007 0.000 1.340 81 F CB -0.391 38.601 39.000 -0.013 0.000 1.031 81 F HN 0.176 nan 8.300 nan 0.000 0.500 82 R N -0.101 120.456 120.500 0.096 0.000 2.062 82 R HA -0.054 4.294 4.340 0.014 0.000 0.229 82 R C 2.446 178.676 176.300 -0.117 0.000 1.128 82 R CA 1.233 57.333 56.100 -0.002 0.000 0.960 82 R CB -0.767 29.522 30.300 -0.018 0.000 0.855 82 R HN 0.264 nan 8.270 nan 0.000 0.432 83 A N 0.120 122.755 122.820 -0.307 0.000 1.929 83 A HA -0.037 4.292 4.320 0.014 0.000 0.216 83 A C 1.492 178.719 177.584 -0.596 0.000 1.176 83 A CA 1.044 52.692 52.037 -0.647 0.000 0.628 83 A CB -0.136 18.123 19.000 -1.235 0.000 0.816 83 A HN 0.309 nan 8.150 nan 0.000 0.444 84 F N -2.452 117.502 119.950 0.007 0.000 2.767 84 F HA 0.388 4.923 4.527 0.013 0.000 0.323 84 F C 1.714 177.499 175.800 -0.025 0.000 1.091 84 F CA 0.316 58.308 58.000 -0.015 0.000 1.192 84 F CB 0.722 39.702 39.000 -0.032 0.000 1.056 84 F HN 0.349 nan 8.300 nan 0.000 0.571 85 G N 2.075 110.944 108.800 0.114 0.000 2.184 85 G HA2 -0.295 3.673 3.960 0.014 0.000 0.264 85 G HA3 -0.295 3.673 3.960 0.014 0.000 0.264 85 G C 0.167 175.124 174.900 0.096 0.000 0.975 85 G CA 0.364 45.540 45.100 0.126 0.000 0.642 85 G HN 0.531 nan 8.290 nan 0.000 0.536 86 R N -2.177 118.246 120.500 -0.129 0.000 2.690 86 R HA 0.654 5.002 4.340 0.014 0.000 0.269 86 R C -1.505 174.379 176.300 -0.694 0.000 1.037 86 R CA -0.457 55.415 56.100 -0.379 0.000 0.877 86 R CB 0.908 31.142 30.300 -0.111 0.000 1.255 86 R HN 0.648 nan 8.270 nan 0.000 0.467 87 C N 2.012 120.800 119.300 -0.852 0.000 2.442 87 C HA 0.440 4.908 4.460 0.014 0.000 0.335 87 C C 0.058 174.977 174.990 -0.118 0.000 1.134 87 C CA -0.351 58.393 59.018 -0.456 0.000 1.344 87 C CB 0.793 28.186 27.740 -0.578 0.000 1.956 87 C HN 0.976 nan 8.230 nan 0.000 0.438 88 D N 2.331 122.800 120.400 0.115 0.000 2.394 88 D HA 0.131 4.779 4.640 0.014 0.000 0.226 88 D C 0.097 176.644 176.300 0.412 0.000 0.990 88 D CA 0.910 55.053 54.000 0.238 0.000 0.902 88 D CB 0.871 41.786 40.800 0.190 0.000 1.038 88 D HN 0.374 nan 8.370 nan 0.000 0.499 89 V N 1.910 122.006 119.914 0.304 0.000 2.656 89 V HA 0.324 4.452 4.120 0.014 0.000 0.307 89 V C -0.951 175.120 176.094 -0.038 0.000 1.051 89 V CA -0.852 61.488 62.300 0.066 0.000 0.893 89 V CB 2.736 34.501 31.823 -0.096 0.000 0.999 89 V HN -0.007 nan 8.190 nan 0.000 0.426 90 L N 6.284 127.308 121.223 -0.332 0.000 2.333 90 L HA 0.745 5.093 4.340 0.014 0.000 0.280 90 L C -0.772 175.952 176.870 -0.243 0.000 1.004 90 L CA -0.069 54.586 54.840 -0.310 0.000 0.820 90 L CB 1.853 43.577 42.059 -0.559 0.000 1.247 90 L HN 0.420 nan 8.230 nan 0.000 0.416 91 V N 5.252 125.076 119.914 -0.150 0.000 2.334 91 V HA 0.440 4.569 4.120 0.014 0.000 0.281 91 V C -0.228 175.809 176.094 -0.094 0.000 1.016 91 V CA -0.695 61.532 62.300 -0.121 0.000 0.832 91 V CB 1.159 32.923 31.823 -0.097 0.000 0.999 91 V HN 0.714 nan 8.190 nan 0.000 0.439 92 N N 4.072 122.713 118.700 -0.098 0.000 2.555 92 N HA 0.125 4.873 4.740 0.014 0.000 0.244 92 N C 0.676 176.157 175.510 -0.048 0.000 1.114 92 N CA 0.100 53.104 53.050 -0.076 0.000 0.963 92 N CB 0.942 39.381 38.487 -0.079 0.000 1.276 92 N HN 0.780 nan 8.380 nan 0.000 0.510 93 N N 1.306 119.990 118.700 -0.026 0.000 2.516 93 N HA 0.071 4.819 4.740 0.014 0.000 0.197 93 N C 0.221 175.748 175.510 0.029 0.000 1.064 93 N CA -0.168 52.881 53.050 -0.002 0.000 0.866 93 N CB 0.274 38.765 38.487 0.007 0.000 1.255 93 N HN 0.377 nan 8.380 nan 0.000 0.447 94 A N 0.306 123.154 122.820 0.047 0.000 2.565 94 A HA 0.385 4.714 4.320 0.014 0.000 0.237 94 A C 0.036 177.666 177.584 0.075 0.000 1.053 94 A CA 0.596 52.685 52.037 0.086 0.000 0.755 94 A CB -0.180 18.884 19.000 0.106 0.000 0.980 94 A HN 0.323 nan 8.150 nan 0.000 0.506 95 S N 0.963 116.730 115.700 0.111 0.000 2.582 95 S HA 0.548 5.026 4.470 0.014 0.000 0.287 95 S C -0.548 174.169 174.600 0.196 0.000 1.146 95 S CA 0.025 58.311 58.200 0.143 0.000 0.941 95 S CB 0.526 63.816 63.200 0.151 0.000 1.115 95 S HN 2.092 nan 8.310 nan 0.000 0.458 96 A N 3.749 126.693 122.820 0.208 0.000 2.354 96 A HA 0.793 5.121 4.320 0.014 0.000 0.269 96 A C -0.713 177.038 177.584 0.279 0.000 1.109 96 A CA -0.315 51.866 52.037 0.240 0.000 0.800 96 A CB 0.126 19.248 19.000 0.203 0.000 1.045 96 A HN 1.312 nan 8.150 nan 0.000 0.489 97 F N 3.463 123.446 119.950 0.055 0.000 2.730 97 F HA 0.594 5.128 4.527 0.011 0.000 0.335 97 F C -1.280 174.574 175.800 0.090 0.000 1.212 97 F CA -0.477 57.453 58.000 -0.117 0.000 1.016 97 F CB 1.215 40.080 39.000 -0.226 0.000 1.290 97 F HN 0.782 nan 8.300 nan 0.000 0.495 98 Y N 3.700 123.708 120.300 -0.487 0.000 2.732 98 Y HA 0.692 5.246 4.550 0.007 0.000 0.342 98 Y C -3.345 172.099 175.900 -0.759 0.000 1.203 98 Y CA -2.785 55.015 58.100 -0.499 0.000 1.092 98 Y CB 0.328 38.643 38.460 -0.242 0.000 1.345 98 Y HN 0.243 nan 8.280 nan 0.000 0.458 99 P HA 0.373 nan 4.420 nan 0.000 0.281 99 P C -0.666 176.383 177.300 -0.419 0.000 1.249 99 P CA -0.371 62.023 63.100 -1.177 0.000 0.810 99 P CB 1.388 32.475 31.700 -1.021 0.000 1.008 100 T N -1.409 112.932 114.554 -0.354 0.000 3.209 100 T HA 0.436 4.795 4.350 0.014 0.000 0.366 100 T C -2.802 171.835 174.700 -0.106 0.000 1.293 100 T CA -2.256 59.761 62.100 -0.138 0.000 1.417 100 T CB -0.116 68.706 68.868 -0.077 0.000 1.013 100 T HN 0.085 nan 8.240 nan 0.000 0.572 101 P HA 0.227 nan 4.420 nan 0.000 0.265 101 P C 0.924 178.207 177.300 -0.027 0.000 1.193 101 P CA -0.482 62.586 63.100 -0.053 0.000 0.765 101 P CB 0.809 32.481 31.700 -0.046 0.000 0.823 102 L N 1.755 122.970 121.223 -0.013 0.000 2.156 102 L HA -0.022 4.326 4.340 0.014 0.000 0.208 102 L C 1.041 177.908 176.870 -0.005 0.000 1.095 102 L CA 0.992 55.828 54.840 -0.005 0.000 0.770 102 L CB -0.170 41.890 42.059 0.002 0.000 0.914 102 L HN 0.196 nan 8.230 nan 0.000 0.439 114 K N 1.082 121.443 120.400 -0.065 0.000 2.489 114 K HA 0.291 4.619 4.320 0.014 0.000 0.278 114 K C 1.013 177.604 176.600 -0.015 0.000 1.000 114 K CA 0.596 56.857 56.287 -0.044 0.000 1.012 114 K CB 0.310 32.768 32.500 -0.070 0.000 0.903 114 K HN 0.689 nan 8.250 nan 0.000 0.485 115 T N -0.957 113.597 114.554 -0.001 0.000 2.860 115 T HA -0.008 4.350 4.350 0.014 0.000 0.299 115 T C 1.284 175.997 174.700 0.022 0.000 1.045 115 T CA -0.871 61.234 62.100 0.007 0.000 1.071 115 T CB 1.308 70.181 68.868 0.008 0.000 0.985 115 T HN 0.336 nan 8.240 nan 0.000 0.537 116 V N 1.714 121.639 119.914 0.019 0.000 2.490 116 V HA -0.160 3.969 4.120 0.014 0.000 0.250 116 V C 2.718 178.830 176.094 0.030 0.000 1.061 116 V CA 2.323 64.638 62.300 0.026 0.000 1.064 116 V CB -0.951 30.881 31.823 0.014 0.000 0.670 116 V HN 1.008 nan 8.190 nan 0.000 0.461 117 E N -0.919 119.295 120.200 0.023 0.000 2.150 117 E HA -0.184 4.174 4.350 0.014 0.000 0.193 117 E C 1.982 178.602 176.600 0.034 0.000 0.985 117 E CA 1.780 58.194 56.400 0.023 0.000 0.814 117 E CB -0.949 28.761 29.700 0.016 0.000 0.752 117 E HN 0.604 nan 8.360 nan 0.000 0.466 118 T N 1.649 116.228 114.554 0.042 0.000 2.857 118 T HA -0.106 4.252 4.350 0.014 0.000 0.266 118 T C 1.944 176.703 174.700 0.099 0.000 1.048 118 T CA 1.397 63.532 62.100 0.058 0.000 1.139 118 T CB -0.108 68.788 68.868 0.046 0.000 0.874 118 T HN 0.247 nan 8.240 nan 0.000 0.455 119 Q N 0.388 120.259 119.800 0.118 0.000 2.124 119 Q HA -0.046 4.303 4.340 0.014 0.000 0.202 119 Q C 2.528 178.583 176.000 0.092 0.000 0.977 119 Q CA 0.989 56.903 55.803 0.184 0.000 0.850 119 Q CB -0.363 28.486 28.738 0.185 0.000 0.901 119 Q HN 0.330 nan 8.270 nan 0.000 0.429 120 V N 0.925 120.872 119.914 0.055 0.000 2.307 120 V HA -0.268 3.860 4.120 0.014 0.000 0.245 120 V C 2.263 178.374 176.094 0.029 0.000 1.045 120 V CA 1.846 64.162 62.300 0.027 0.000 1.024 120 V CB -0.921 30.912 31.823 0.016 0.000 0.651 120 V HN 0.403 nan 8.190 nan 0.000 0.449 121 A N -0.478 122.366 122.820 0.040 0.000 1.933 121 A HA -0.236 4.092 4.320 0.014 0.000 0.218 121 A C 2.171 179.782 177.584 0.045 0.000 1.175 121 A CA 1.959 54.017 52.037 0.036 0.000 0.628 121 A CB -0.386 18.636 19.000 0.037 0.000 0.814 121 A HN 0.649 nan 8.150 nan 0.000 0.444 122 E N -0.409 119.837 120.200 0.076 0.000 2.033 122 E HA -0.032 4.326 4.350 0.014 0.000 0.189 122 E C 1.986 178.625 176.600 0.065 0.000 0.979 122 E CA 0.984 57.441 56.400 0.095 0.000 0.802 122 E CB -0.219 29.598 29.700 0.194 0.000 0.763 122 E HN 0.585 nan 8.360 nan 0.000 0.449 123 L N 0.817 122.057 121.223 0.027 0.000 2.109 123 L HA -0.114 4.234 4.340 0.014 0.000 0.207 123 L C 2.229 179.104 176.870 0.008 0.000 1.086 123 L CA 0.486 55.322 54.840 -0.007 0.000 0.760 123 L CB -0.124 41.882 42.059 -0.089 0.000 0.910 123 L HN 0.188 nan 8.230 nan 0.000 0.437 124 I N -0.406 120.165 120.570 0.002 0.000 2.584 124 I HA -0.014 4.164 4.170 0.014 0.000 0.255 124 I C 2.545 178.662 176.117 0.001 0.000 1.145 124 I CA 1.121 62.416 61.300 -0.008 0.000 1.462 124 I CB -1.832 36.159 38.000 -0.014 0.000 1.102 124 I HN 0.171 nan 8.210 nan 0.000 0.433 125 G N 1.699 110.506 108.800 0.012 0.000 2.453 125 G HA2 -0.272 3.696 3.960 0.014 0.000 0.215 125 G HA3 -0.272 3.696 3.960 0.014 0.000 0.215 125 G C 1.744 176.653 174.900 0.016 0.000 1.201 125 G CA 1.870 46.980 45.100 0.016 0.000 0.784 125 G HN 0.442 nan 8.290 nan 0.000 0.545 126 T N -1.147 113.420 114.554 0.022 0.000 2.821 126 T HA -0.056 4.302 4.350 0.014 0.000 0.267 126 T C 2.019 176.731 174.700 0.021 0.000 1.046 126 T CA 1.409 63.523 62.100 0.023 0.000 1.139 126 T CB -0.223 68.677 68.868 0.052 0.000 0.871 126 T HN 0.193 nan 8.240 nan 0.000 0.454 127 N N 1.066 119.777 118.700 0.019 0.000 2.424 127 N HA 0.308 5.056 4.740 0.014 0.000 0.178 127 N C 1.569 177.066 175.510 -0.022 0.000 1.060 127 N CA 1.026 54.072 53.050 -0.006 0.000 0.901 127 N CB 0.354 38.819 38.487 -0.037 0.000 0.979 127 N HN 0.659 nan 8.380 nan 0.000 0.451 128 A N -0.229 122.588 122.820 -0.006 0.000 1.690 128 A HA 0.305 4.633 4.320 0.014 0.000 0.213 128 A C 1.814 179.427 177.584 0.048 0.000 1.785 128 A CA -0.205 51.834 52.037 0.003 0.000 1.230 128 A CB -0.059 18.927 19.000 -0.023 0.000 1.175 128 A HN -0.003 nan 8.150 nan 0.000 0.468 129 I N 0.688 121.283 120.570 0.042 0.000 2.233 129 I HA -0.118 4.060 4.170 0.014 0.000 0.243 129 I C 2.903 179.106 176.117 0.145 0.000 1.093 129 I CA 1.143 62.497 61.300 0.090 0.000 1.380 129 I CB -0.275 37.749 38.000 0.040 0.000 1.067 129 I HN 0.341 nan 8.210 nan 0.000 0.413 130 A N 1.583 124.442 122.820 0.066 0.000 1.883 130 A HA -0.118 4.211 4.320 0.014 0.000 0.217 130 A C 0.026 177.621 177.584 0.017 0.000 1.186 130 A CA 1.792 53.846 52.037 0.028 0.000 0.624 130 A CB -1.983 17.006 19.000 -0.019 0.000 0.822 130 A HN 0.260 nan 8.150 nan 0.000 0.444 131 P HA -0.163 nan 4.420 nan 0.000 0.216 131 P C 1.453 178.774 177.300 0.035 0.000 1.150 131 P CA 1.102 64.202 63.100 0.001 0.000 0.837 131 P CB -0.166 31.534 31.700 0.000 0.000 0.786 132 F N 0.280 120.206 119.950 -0.039 0.000 2.102 132 F HA -0.164 4.361 4.527 -0.003 0.000 0.298 132 F C 1.899 177.688 175.800 -0.018 0.000 1.105 132 F CA 1.554 59.538 58.000 -0.027 0.000 1.239 132 F CB -0.958 38.028 39.000 -0.023 0.000 0.991 132 F HN -0.255 nan 8.300 nan 0.000 0.474 133 L N -0.272 120.875 121.223 -0.127 0.000 2.156 133 L HA -0.173 4.175 4.340 0.014 0.000 0.208 133 L C 2.434 179.198 176.870 -0.176 0.000 1.095 133 L CA 0.848 55.558 54.840 -0.216 0.000 0.770 133 L CB -0.605 41.449 42.059 -0.008 0.000 0.914 133 L HN 0.238 nan 8.230 nan 0.000 0.439 134 L N -0.982 120.178 121.223 -0.105 0.000 2.093 134 L HA -0.167 4.181 4.340 0.014 0.000 0.208 134 L C 2.580 179.425 176.870 -0.043 0.000 1.085 134 L CA 1.247 56.051 54.840 -0.059 0.000 0.755 134 L CB -0.652 41.371 42.059 -0.060 0.000 0.904 134 L HN 0.224 nan 8.230 nan 0.000 0.435 135 T N -0.514 113.972 114.554 -0.112 0.000 2.708 135 T HA -0.224 4.134 4.350 0.014 0.000 0.266 135 T C 1.961 176.605 174.700 -0.093 0.000 1.037 135 T CA 1.347 63.389 62.100 -0.096 0.000 1.146 135 T CB -0.162 68.629 68.868 -0.128 0.000 0.865 135 T HN 0.192 nan 8.240 nan 0.000 0.435 136 M N 1.069 120.506 119.600 -0.272 0.000 2.088 136 M HA -0.165 4.323 4.480 0.014 0.000 0.256 136 M C 2.654 178.876 176.300 -0.130 0.000 1.071 136 M CA 1.649 56.789 55.300 -0.266 0.000 1.097 136 M CB -0.537 31.816 32.600 -0.412 0.000 1.315 136 M HN 0.198 nan 8.290 nan 0.000 0.406 137 S N -0.029 115.620 115.700 -0.086 0.000 2.382 137 S HA -0.141 4.337 4.470 0.014 0.000 0.228 137 S C 1.539 176.163 174.600 0.040 0.000 1.027 137 S CA 1.134 59.315 58.200 -0.031 0.000 0.991 137 S CB -0.468 62.727 63.200 -0.008 0.000 0.823 137 S HN 0.417 nan 8.310 nan 0.000 0.469 138 F N 2.439 122.364 119.950 -0.041 0.000 2.102 138 F HA -0.131 4.401 4.527 0.009 0.000 0.298 138 F C 2.330 178.128 175.800 -0.005 0.000 1.105 138 F CA 1.283 59.294 58.000 0.019 0.000 1.239 138 F CB -0.587 38.410 39.000 -0.005 0.000 0.991 138 F HN 0.185 nan 8.300 nan 0.000 0.474 139 A N -0.597 122.281 122.820 0.097 0.000 1.929 139 A HA -0.189 4.139 4.320 0.014 0.000 0.216 139 A C 2.045 179.515 177.584 -0.191 0.000 1.176 139 A CA 1.538 53.535 52.037 -0.066 0.000 0.628 139 A CB -0.831 18.114 19.000 -0.091 0.000 0.816 139 A HN 0.519 nan 8.150 nan 0.000 0.444 140 Q N -0.548 119.154 119.800 -0.163 0.000 2.119 140 Q HA -0.044 4.304 4.340 0.014 0.000 0.201 140 Q C 1.929 177.812 176.000 -0.195 0.000 0.972 140 Q CA 1.180 56.878 55.803 -0.175 0.000 0.847 140 Q CB -0.002 28.650 28.738 -0.143 0.000 0.903 140 Q HN 0.425 nan 8.270 nan 0.000 0.433 141 R N -0.020 120.345 120.500 -0.225 0.000 2.310 141 R HA 0.092 4.441 4.340 0.014 0.000 0.202 141 R C 0.255 176.374 176.300 -0.302 0.000 0.933 141 R CA 0.164 56.047 56.100 -0.361 0.000 1.054 141 R CB 0.182 30.157 30.300 -0.542 0.000 0.985 141 R HN 0.336 nan 8.270 nan 0.000 0.489 154 L N 1.356 122.654 121.223 0.124 0.000 2.276 154 L HA 0.657 5.005 4.340 0.014 0.000 0.286 154 L C 0.425 177.393 176.870 0.164 0.000 1.061 154 L CA -0.382 54.586 54.840 0.213 0.000 0.807 154 L CB 1.265 43.482 42.059 0.263 0.000 1.177 154 L HN 0.481 nan 8.230 nan 0.000 0.429 155 S N 3.117 118.885 115.700 0.113 0.000 2.564 155 S HA 0.781 5.259 4.470 0.014 0.000 0.274 155 S C -0.874 173.598 174.600 -0.214 0.000 1.124 155 S CA -0.874 57.306 58.200 -0.033 0.000 0.869 155 S CB 1.889 65.060 63.200 -0.048 0.000 1.105 155 S HN 0.406 nan 8.310 nan 0.000 0.472 156 I N 1.581 122.001 120.570 -0.251 0.000 2.474 156 I HA 0.592 4.770 4.170 0.014 0.000 0.294 156 I C -1.109 174.891 176.117 -0.196 0.000 1.005 156 I CA -1.133 59.971 61.300 -0.327 0.000 1.113 156 I CB 2.164 39.942 38.000 -0.369 0.000 1.289 156 I HN 0.470 nan 8.210 nan 0.000 0.436 157 V N 5.322 125.128 119.914 -0.181 0.000 2.444 157 V HA 0.391 4.519 4.120 0.014 0.000 0.294 157 V C -0.487 175.541 176.094 -0.110 0.000 1.022 157 V CA -0.796 61.429 62.300 -0.125 0.000 0.850 157 V CB 1.662 33.419 31.823 -0.110 0.000 0.992 157 V HN 0.628 nan 8.190 nan 0.000 0.426 158 N N 4.377 123.025 118.700 -0.088 0.000 2.421 158 N HA 0.408 5.156 4.740 0.014 0.000 0.285 158 N C -0.810 174.662 175.510 -0.064 0.000 1.027 158 N CA -0.600 52.405 53.050 -0.075 0.000 0.918 158 N CB 2.249 40.695 38.487 -0.067 0.000 1.152 158 N HN 0.402 nan 8.380 nan 0.000 0.485 159 L N 2.820 124.009 121.223 -0.057 0.000 2.385 159 L HA 0.212 4.560 4.340 0.014 0.000 0.285 159 L C 0.651 177.485 176.870 -0.059 0.000 1.125 159 L CA -0.047 54.762 54.840 -0.051 0.000 0.890 159 L CB -0.729 41.307 42.059 -0.039 0.000 1.251 159 L HN 0.542 nan 8.230 nan 0.000 0.445 160 C N 2.383 121.642 119.300 -0.068 0.000 2.062 160 C HA 0.494 4.963 4.460 0.014 0.000 0.333 160 C C 0.580 175.517 174.990 -0.088 0.000 2.881 160 C CA -0.537 58.427 59.018 -0.090 0.000 1.825 160 C CB 1.322 29.006 27.740 -0.093 0.000 2.184 160 C HN 0.725 nan 8.230 nan 0.000 0.359 161 D N -1.391 118.947 120.400 -0.104 0.000 2.966 161 D HA 0.412 5.060 4.640 0.014 0.000 0.222 161 D C 0.059 176.306 176.300 -0.087 0.000 1.292 161 D CA -0.222 53.725 54.000 -0.087 0.000 0.907 161 D CB 1.740 42.500 40.800 -0.066 0.000 1.621 161 D HN 0.527 nan 8.370 nan 0.000 0.557 162 A N 3.614 126.391 122.820 -0.072 0.000 2.119 162 A HA -0.023 4.306 4.320 0.014 0.000 0.217 162 A C 1.357 178.919 177.584 -0.037 0.000 1.153 162 A CA 0.755 52.759 52.037 -0.054 0.000 0.692 162 A CB -0.108 18.865 19.000 -0.044 0.000 0.799 162 A HN 0.522 nan 8.150 nan 0.000 0.458 163 M N 0.659 120.239 119.600 -0.033 0.000 2.637 163 M HA 0.092 4.580 4.480 0.014 0.000 0.286 163 M C 1.496 177.809 176.300 0.023 0.000 1.246 163 M CA 0.085 55.388 55.300 0.005 0.000 0.978 163 M CB -0.493 32.110 32.600 0.005 0.000 1.417 163 M HN 0.341 nan 8.290 nan 0.000 0.487 164 V N -1.778 118.117 119.914 -0.031 0.000 2.490 164 V HA -0.149 3.979 4.120 0.014 0.000 0.250 164 V C 1.304 177.467 176.094 0.116 0.000 1.061 164 V CA 1.686 63.951 62.300 -0.057 0.000 1.064 164 V CB -0.590 31.005 31.823 -0.379 0.000 0.670 164 V HN 0.299 nan 8.190 nan 0.000 0.461 165 D N -0.080 120.370 120.400 0.084 0.000 2.350 165 D HA 0.088 4.736 4.640 0.014 0.000 0.213 165 D C 0.779 177.145 176.300 0.111 0.000 1.031 165 D CA 0.493 54.571 54.000 0.130 0.000 0.861 165 D CB 0.320 41.171 40.800 0.086 0.000 0.926 165 D HN 0.606 nan 8.370 nan 0.000 0.520 166 Q N 1.083 120.945 119.800 0.102 0.000 3.075 166 Q HA 0.213 4.561 4.340 0.014 0.000 0.318 166 Q C -2.322 173.752 176.000 0.122 0.000 0.907 166 Q CA -1.245 54.621 55.803 0.106 0.000 0.882 166 Q CB 2.107 30.903 28.738 0.097 0.000 1.386 166 Q HN 0.089 nan 8.270 nan 0.000 0.408 170 A N 3.001 125.943 122.820 0.204 0.000 2.945 170 A HA -0.189 4.139 4.320 0.014 0.000 0.251 170 A C -0.376 177.175 177.584 -0.056 0.000 1.355 170 A CA 1.641 53.713 52.037 0.059 0.000 0.905 170 A CB -2.593 16.393 19.000 -0.022 0.000 1.104 170 A HN 0.986 nan 8.150 nan 0.000 0.733 171 F N 0.549 120.525 119.950 0.043 0.000 2.925 171 F HA 0.299 4.833 4.527 0.012 0.000 0.302 171 F C 1.729 177.589 175.800 0.099 0.000 1.189 171 F CA 0.671 58.701 58.000 0.049 0.000 1.346 171 F CB 0.245 39.296 39.000 0.085 0.000 0.954 171 F HN 0.188 nan 8.300 nan 0.000 0.506 172 S N 0.372 116.160 115.700 0.148 0.000 2.359 172 S HA -0.215 4.263 4.470 0.014 0.000 0.222 172 S C 2.260 176.914 174.600 0.090 0.000 1.038 172 S CA 1.485 59.748 58.200 0.104 0.000 1.051 172 S CB -0.342 62.885 63.200 0.046 0.000 0.944 172 S HN 0.456 nan 8.310 nan 0.000 0.433 173 L N -0.282 120.973 121.223 0.053 0.000 2.083 173 L HA -0.156 4.192 4.340 0.014 0.000 0.209 173 L C 2.369 179.277 176.870 0.062 0.000 1.083 173 L CA 1.580 56.437 54.840 0.029 0.000 0.752 173 L CB -0.510 41.541 42.059 -0.012 0.000 0.899 173 L HN 0.384 nan 8.230 nan 0.000 0.433 174 Y N 0.709 121.014 120.300 0.009 0.000 2.145 174 Y HA -0.293 4.263 4.550 0.011 0.000 0.286 174 Y C 2.482 178.455 175.900 0.121 0.000 1.145 174 Y CA 2.028 60.174 58.100 0.076 0.000 1.148 174 Y CB -0.431 38.149 38.460 0.199 0.000 0.981 174 Y HN 0.210 nan 8.280 nan 0.000 0.507 175 N N -0.300 118.471 118.700 0.119 0.000 2.120 175 N HA -0.223 4.526 4.740 0.014 0.000 0.188 175 N C 1.839 177.390 175.510 0.069 0.000 1.024 175 N CA 1.594 54.690 53.050 0.076 0.000 0.852 175 N CB -0.172 38.440 38.487 0.208 0.000 1.003 175 N HN 0.443 nan 8.380 nan 0.000 0.424 176 M N 0.138 119.757 119.600 0.032 0.000 2.117 176 M HA -0.083 4.406 4.480 0.014 0.000 0.262 176 M C 2.346 178.639 176.300 -0.012 0.000 1.065 176 M CA 1.727 57.033 55.300 0.009 0.000 1.114 176 M CB -0.463 32.130 32.600 -0.011 0.000 1.361 176 M HN 0.228 nan 8.290 nan 0.000 0.408 177 G N 0.272 109.030 108.800 -0.070 0.000 2.422 177 G HA2 -0.187 3.782 3.960 0.014 0.000 0.218 177 G HA3 -0.187 3.782 3.960 0.014 0.000 0.218 177 G C 1.697 176.511 174.900 -0.143 0.000 1.146 177 G CA 0.788 45.827 45.100 -0.102 0.000 0.769 177 G HN 0.243 nan 8.290 nan 0.000 0.547 178 K N -0.028 120.226 120.400 -0.243 0.000 2.167 178 K HA 0.040 4.368 4.320 0.014 0.000 0.203 178 K C 2.036 178.535 176.600 -0.169 0.000 1.052 178 K CA 0.435 56.570 56.287 -0.254 0.000 0.956 178 K CB -0.441 31.819 32.500 -0.400 0.000 0.735 178 K HN 0.402 nan 8.250 nan 0.000 0.451 179 H N 0.539 119.536 119.070 -0.122 0.000 2.357 179 H HA -0.014 4.549 4.556 0.012 0.000 0.301 179 H C 1.892 177.181 175.328 -0.064 0.000 1.082 179 H CA 1.504 57.507 56.048 -0.075 0.000 1.342 179 H CB 0.232 29.960 29.762 -0.056 0.000 1.389 179 H HN 0.167 nan 8.280 nan 0.000 0.511 180 A N 1.004 123.853 122.820 0.048 0.000 1.933 180 A HA -0.140 4.188 4.320 0.014 0.000 0.218 180 A C 2.453 180.027 177.584 -0.017 0.000 1.175 180 A CA 1.096 53.134 52.037 0.001 0.000 0.628 180 A CB -0.660 18.326 19.000 -0.023 0.000 0.814 180 A HN 0.272 nan 8.150 nan 0.000 0.444 181 L N -0.152 121.047 121.223 -0.040 0.000 2.083 181 L HA -0.094 4.254 4.340 0.014 0.000 0.209 181 L C 2.414 179.257 176.870 -0.045 0.000 1.083 181 L CA 1.647 56.460 54.840 -0.044 0.000 0.752 181 L CB -0.508 41.508 42.059 -0.071 0.000 0.899 181 L HN 0.167 nan 8.230 nan 0.000 0.433 182 V N -0.148 119.727 119.914 -0.065 0.000 2.332 182 V HA -0.244 3.884 4.120 0.014 0.000 0.248 182 V C 2.586 178.666 176.094 -0.024 0.000 1.055 182 V CA 1.841 64.105 62.300 -0.059 0.000 1.038 182 V CB -1.566 30.200 31.823 -0.095 0.000 0.651 182 V HN 0.620 nan 8.190 nan 0.000 0.450 183 G N -0.286 108.510 108.800 -0.007 0.000 2.418 183 G HA2 -0.257 3.712 3.960 0.014 0.000 0.217 183 G HA3 -0.257 3.712 3.960 0.014 0.000 0.217 183 G C 1.589 176.496 174.900 0.011 0.000 1.158 183 G CA 1.145 46.248 45.100 0.005 0.000 0.771 183 G HN 0.465 nan 8.290 nan 0.000 0.545 184 L N 0.920 122.152 121.223 0.016 0.000 2.056 184 L HA 0.016 4.364 4.340 0.014 0.000 0.207 184 L C 2.873 179.760 176.870 0.027 0.000 1.078 184 L CA 2.565 57.434 54.840 0.047 0.000 0.749 184 L CB -0.937 41.164 42.059 0.070 0.000 0.901 184 L HN 0.170 nan 8.230 nan 0.000 0.433 185 T N -0.554 113.999 114.554 -0.001 0.000 2.684 185 T HA -0.238 4.121 4.350 0.014 0.000 0.267 185 T C 1.830 176.525 174.700 -0.009 0.000 1.036 185 T CA 2.011 64.101 62.100 -0.017 0.000 1.148 185 T CB -0.234 68.615 68.868 -0.033 0.000 0.863 185 T HN 0.505 nan 8.240 nan 0.000 0.436 186 Q N 0.411 120.208 119.800 -0.004 0.000 2.083 186 Q HA -0.005 4.343 4.340 0.014 0.000 0.198 186 Q C 2.792 178.799 176.000 0.011 0.000 0.969 186 Q CA 1.244 57.047 55.803 -0.001 0.000 0.838 186 Q CB -0.113 28.625 28.738 -0.001 0.000 0.900 186 Q HN 0.389 nan 8.270 nan 0.000 0.436 187 S N 0.883 116.596 115.700 0.023 0.000 2.355 187 S HA -0.125 4.354 4.470 0.014 0.000 0.222 187 S C 2.088 176.717 174.600 0.047 0.000 1.031 187 S CA 0.999 59.222 58.200 0.038 0.000 0.993 187 S CB -0.269 62.962 63.200 0.051 0.000 0.859 187 S HN 0.482 nan 8.310 nan 0.000 0.453 188 A N 1.690 124.538 122.820 0.047 0.000 1.902 188 A HA 0.087 4.416 4.320 0.014 0.000 0.217 188 A C 2.357 179.961 177.584 0.033 0.000 1.181 188 A CA 1.733 53.795 52.037 0.042 0.000 0.623 188 A CB -1.128 17.886 19.000 0.023 0.000 0.818 188 A HN 0.508 nan 8.150 nan 0.000 0.443 189 A N -0.463 122.365 122.820 0.014 0.000 1.908 189 A HA -0.075 4.253 4.320 0.014 0.000 0.218 189 A C 2.168 179.759 177.584 0.011 0.000 1.181 189 A CA 1.814 53.853 52.037 0.002 0.000 0.627 189 A CB -0.628 18.360 19.000 -0.019 0.000 0.818 189 A HN 0.729 nan 8.150 nan 0.000 0.445 190 L N -0.273 120.960 121.223 0.017 0.000 2.005 190 L HA -0.114 4.235 4.340 0.014 0.000 0.207 190 L C 2.315 179.212 176.870 0.045 0.000 1.072 190 L CA 2.707 57.559 54.840 0.019 0.000 0.744 190 L CB -0.523 41.548 42.059 0.019 0.000 0.895 190 L HN 0.571 nan 8.230 nan 0.000 0.433 191 E N -0.801 119.441 120.200 0.070 0.000 2.152 191 E HA -0.143 4.215 4.350 0.014 0.000 0.192 191 E C 2.011 178.733 176.600 0.203 0.000 0.983 191 E CA 0.929 57.398 56.400 0.116 0.000 0.818 191 E CB -0.051 29.712 29.700 0.105 0.000 0.758 191 E HN 0.582 nan 8.360 nan 0.000 0.467 192 L N -0.051 121.277 121.223 0.175 0.000 2.567 192 L HA 0.194 4.542 4.340 0.014 0.000 0.225 192 L C 2.317 179.330 176.870 0.239 0.000 1.119 192 L CA 0.244 55.245 54.840 0.268 0.000 0.871 192 L CB -0.051 42.098 42.059 0.149 0.000 1.036 192 L HN 0.141 nan 8.230 nan 0.000 0.459 193 A N 1.499 124.386 122.820 0.113 0.000 1.908 193 A HA -0.119 4.209 4.320 0.014 0.000 0.218 193 A C -0.056 177.526 177.584 -0.003 0.000 1.181 193 A CA 1.530 53.589 52.037 0.037 0.000 0.627 193 A CB -1.627 17.365 19.000 -0.013 0.000 0.818 193 A HN 0.287 nan 8.150 nan 0.000 0.445 194 P HA -0.099 nan 4.420 nan 0.000 0.225 194 P C 0.282 177.388 177.300 -0.324 0.000 1.148 194 P CA 0.894 63.844 63.100 -0.249 0.000 0.779 194 P CB -0.171 31.279 31.700 -0.417 0.000 0.780 195 Y N -1.702 118.607 120.300 0.015 0.000 2.466 195 Y HA 0.344 4.904 4.550 0.017 0.000 0.272 195 Y C 1.903 177.820 175.900 0.029 0.000 1.169 195 Y CA 0.377 58.490 58.100 0.021 0.000 1.285 195 Y CB -0.459 38.016 38.460 0.026 0.000 1.078 195 Y HN -0.022 nan 8.280 nan 0.000 0.523 196 G N 1.002 109.875 108.800 0.121 0.000 2.148 196 G HA2 -0.313 3.655 3.960 0.014 0.000 0.254 196 G HA3 -0.313 3.655 3.960 0.014 0.000 0.254 196 G C 0.010 174.978 174.900 0.114 0.000 0.981 196 G CA 0.081 45.235 45.100 0.091 0.000 0.670 196 G HN 0.343 nan 8.290 nan 0.000 0.528 197 I N 1.315 121.979 120.570 0.155 0.000 2.312 197 I HA 0.365 4.543 4.170 0.014 0.000 0.291 197 I C 0.968 177.135 176.117 0.083 0.000 1.031 197 I CA -0.621 60.775 61.300 0.161 0.000 1.293 197 I CB 0.804 38.947 38.000 0.238 0.000 1.403 197 I HN 0.020 nan 8.210 nan 0.000 0.484 198 R N 5.141 125.665 120.500 0.040 0.000 2.404 198 R HA 0.644 4.993 4.340 0.014 0.000 0.291 198 R C -1.048 175.228 176.300 -0.040 0.000 1.025 198 R CA -0.714 55.378 56.100 -0.013 0.000 0.991 198 R CB 1.762 32.040 30.300 -0.037 0.000 1.053 198 R HN 0.346 nan 8.270 nan 0.000 0.479 199 V N 3.715 123.600 119.914 -0.048 0.000 2.443 199 V HA 0.340 4.468 4.120 0.014 0.000 0.293 199 V C -0.433 175.624 176.094 -0.061 0.000 1.021 199 V CA -0.863 61.398 62.300 -0.065 0.000 0.848 199 V CB 1.368 33.162 31.823 -0.049 0.000 0.998 199 V HN 0.789 nan 8.190 nan 0.000 0.424 200 N N 2.262 120.919 118.700 -0.072 0.000 2.577 200 N HA 0.750 5.498 4.740 0.014 0.000 0.285 200 N C -0.290 175.186 175.510 -0.056 0.000 1.309 200 N CA -0.399 52.617 53.050 -0.057 0.000 0.798 200 N CB 2.912 41.366 38.487 -0.055 0.000 1.463 200 N HN 0.769 nan 8.380 nan 0.000 0.518 201 G N -0.507 108.268 108.800 -0.041 0.000 2.519 201 G HA2 0.586 4.554 3.960 0.014 0.000 0.307 201 G HA3 0.586 4.554 3.960 0.014 0.000 0.307 201 G C -1.279 173.603 174.900 -0.030 0.000 1.266 201 G CA -0.332 44.741 45.100 -0.044 0.000 0.970 201 G HN 0.254 nan 8.290 nan 0.000 0.481 202 V N 0.657 120.550 119.914 -0.036 0.000 2.444 202 V HA 0.679 4.807 4.120 0.014 0.000 0.294 202 V C 0.145 176.214 176.094 -0.041 0.000 1.022 202 V CA -0.756 61.528 62.300 -0.027 0.000 0.850 202 V CB 1.505 33.316 31.823 -0.021 0.000 0.992 202 V HN 1.116 nan 8.190 nan 0.000 0.426 203 A N 7.488 130.283 122.820 -0.041 0.000 2.394 203 A HA 0.817 5.145 4.320 0.014 0.000 0.333 203 A C -2.755 174.796 177.584 -0.055 0.000 1.397 203 A CA -1.639 50.365 52.037 -0.055 0.000 0.884 203 A CB 0.497 19.462 19.000 -0.058 0.000 1.147 203 A HN 0.586 nan 8.150 nan 0.000 0.505 204 P HA 0.273 nan 4.420 nan 0.000 0.275 204 P C 0.967 178.211 177.300 -0.093 0.000 1.228 204 P CA 0.181 63.235 63.100 -0.076 0.000 0.786 204 P CB 1.441 33.087 31.700 -0.090 0.000 0.927 205 G N 1.680 110.427 108.800 -0.088 0.000 2.542 205 G HA2 0.222 4.190 3.960 0.014 0.000 0.211 205 G HA3 0.222 4.190 3.960 0.014 0.000 0.211 205 G C -0.271 174.527 174.900 -0.170 0.000 1.702 205 G CA 0.113 45.153 45.100 -0.101 0.000 0.935 205 G HN 0.518 nan 8.290 nan 0.000 0.509 206 V N -1.040 118.786 119.914 -0.146 0.000 2.357 206 V HA 0.723 4.851 4.120 0.014 0.000 0.284 206 V C 0.109 176.130 176.094 -0.122 0.000 1.018 206 V CA -0.273 61.913 62.300 -0.191 0.000 0.841 206 V CB 0.737 32.448 31.823 -0.186 0.000 0.991 206 V HN 0.437 nan 8.190 nan 0.000 0.437 207 S N 4.542 120.159 115.700 -0.138 0.000 3.884 207 S HA 0.586 5.064 4.470 0.014 0.000 0.212 207 S C 0.283 174.827 174.600 -0.092 0.000 1.037 207 S CA -0.801 57.342 58.200 -0.095 0.000 1.611 207 S CB 0.396 63.543 63.200 -0.089 0.000 0.898 207 S HN 0.786 nan 8.310 nan 0.000 0.672 208 L N 2.928 124.103 121.223 -0.079 0.000 2.638 208 L HA 0.136 4.484 4.340 0.014 0.000 0.273 208 L C -0.474 176.342 176.870 -0.090 0.000 1.147 208 L CA -0.144 54.657 54.840 -0.064 0.000 0.941 208 L CB -0.577 41.454 42.059 -0.046 0.000 1.251 208 L HN 0.451 nan 8.230 nan 0.000 0.479 209 L N 5.935 127.111 121.223 -0.078 0.000 2.467 209 L HA 0.156 4.504 4.340 0.014 0.000 0.270 209 L C -1.677 175.163 176.870 -0.051 0.000 1.205 209 L CA -1.625 53.160 54.840 -0.093 0.000 0.828 209 L CB -0.169 41.859 42.059 -0.051 0.000 1.101 209 L HN 0.381 nan 8.230 nan 0.000 0.479 210 P HA -0.064 nan 4.420 nan 0.000 0.264 210 P C 0.752 178.074 177.300 0.038 0.000 1.183 210 P CA -0.098 63.017 63.100 0.025 0.000 0.763 210 P CB 0.483 32.242 31.700 0.099 0.000 0.807 211 V N 2.645 122.582 119.914 0.040 0.000 2.594 211 V HA -0.254 3.874 4.120 0.014 0.000 0.253 211 V C 2.192 178.312 176.094 0.042 0.000 1.069 211 V CA 2.375 64.696 62.300 0.035 0.000 1.082 211 V CB -1.493 30.348 31.823 0.031 0.000 0.680 211 V HN 0.671 nan 8.190 nan 0.000 0.469 212 A N -0.691 122.162 122.820 0.056 0.000 1.929 212 A HA 0.012 4.340 4.320 0.014 0.000 0.216 212 A C 1.505 179.126 177.584 0.063 0.000 1.176 212 A CA 0.598 52.669 52.037 0.057 0.000 0.628 212 A CB -0.283 18.755 19.000 0.064 0.000 0.816 212 A HN 0.492 nan 8.150 nan 0.000 0.444 213 M N 0.846 120.492 119.600 0.077 0.000 2.235 213 M HA 0.186 4.674 4.480 0.014 0.000 0.336 213 M C 0.659 177.004 176.300 0.075 0.000 1.146 213 M CA 0.443 55.796 55.300 0.089 0.000 1.018 213 M CB 0.240 32.901 32.600 0.100 0.000 1.694 213 M HN 0.317 nan 8.290 nan 0.000 0.451 214 G N 2.578 111.426 108.800 0.079 0.000 2.476 214 G HA2 0.149 4.117 3.960 0.014 0.000 0.269 214 G HA3 0.149 4.117 3.960 0.014 0.000 0.269 214 G C 0.279 175.219 174.900 0.067 0.000 1.195 214 G CA -0.451 44.687 45.100 0.063 0.000 0.843 214 G HN 0.967 nan 8.290 nan 0.000 0.545 215 E N 0.175 120.405 120.200 0.050 0.000 2.118 215 E HA -0.211 4.147 4.350 0.014 0.000 0.195 215 E C 2.032 178.662 176.600 0.050 0.000 0.992 215 E CA 2.012 58.440 56.400 0.047 0.000 0.804 215 E CB -0.038 29.682 29.700 0.033 0.000 0.741 215 E HN 0.723 nan 8.360 nan 0.000 0.458 216 E N 0.264 120.490 120.200 0.043 0.000 2.038 216 E HA -0.288 4.070 4.350 0.014 0.000 0.195 216 E C 2.084 178.711 176.600 0.045 0.000 1.000 216 E CA 1.483 57.904 56.400 0.034 0.000 0.803 216 E CB -0.208 29.507 29.700 0.025 0.000 0.750 216 E HN 0.428 nan 8.360 nan 0.000 0.448 217 E N 0.231 120.476 120.200 0.075 0.000 2.153 217 E HA -0.196 4.162 4.350 0.014 0.000 0.194 217 E C 2.015 178.744 176.600 0.215 0.000 0.988 217 E CA 0.985 57.458 56.400 0.122 0.000 0.811 217 E CB 0.146 29.947 29.700 0.169 0.000 0.746 217 E HN 0.165 nan 8.360 nan 0.000 0.466 218 K N 0.361 120.865 120.400 0.173 0.000 2.026 218 K HA -0.142 4.186 4.320 0.014 0.000 0.208 218 K C 1.784 178.477 176.600 0.156 0.000 1.048 218 K CA 1.565 57.958 56.287 0.177 0.000 0.929 218 K CB -0.002 32.559 32.500 0.102 0.000 0.713 218 K HN 0.088 nan 8.250 nan 0.000 0.439 219 D N 0.652 121.106 120.400 0.090 0.000 2.219 219 D HA -0.092 4.556 4.640 0.014 0.000 0.205 219 D C 1.585 177.906 176.300 0.035 0.000 0.970 219 D CA 1.021 55.055 54.000 0.057 0.000 0.851 219 D CB 0.082 40.901 40.800 0.031 0.000 0.943 219 D HN 0.166 nan 8.370 nan 0.000 0.488 220 K N -0.425 119.979 120.400 0.006 0.000 2.025 220 K HA -0.127 4.202 4.320 0.014 0.000 0.207 220 K C 2.123 178.645 176.600 -0.129 0.000 1.049 220 K CA 0.931 57.156 56.287 -0.103 0.000 0.933 220 K CB -0.167 32.213 32.500 -0.199 0.000 0.714 220 K HN 0.211 nan 8.250 nan 0.000 0.438 221 W N 1.169 122.464 121.300 -0.008 0.000 2.402 221 W HA -0.077 4.592 4.660 0.016 0.000 0.286 221 W C 2.280 178.787 176.519 -0.019 0.000 1.221 221 W CA 0.657 57.992 57.345 -0.015 0.000 1.257 221 W CB -0.002 29.446 29.460 -0.018 0.000 1.120 221 W HN 0.020 nan 8.180 nan 0.000 0.551 222 R N 0.040 120.658 120.500 0.196 0.000 2.081 222 R HA -0.077 4.271 4.340 0.014 0.000 0.235 222 R C 2.093 178.429 176.300 0.062 0.000 1.131 222 R CA 1.268 57.433 56.100 0.109 0.000 0.960 222 R CB -0.420 29.925 30.300 0.075 0.000 0.856 222 R HN 0.108 nan 8.270 nan 0.000 0.436 223 R N 0.531 121.050 120.500 0.032 0.000 2.280 223 R HA -0.049 4.299 4.340 0.014 0.000 0.207 223 R C 1.649 177.944 176.300 -0.009 0.000 1.043 223 R CA 0.899 56.999 56.100 0.001 0.000 1.006 223 R CB 0.085 30.373 30.300 -0.020 0.000 0.885 223 R HN 0.196 nan 8.270 nan 0.000 0.467 224 K N 0.174 120.577 120.400 0.005 0.000 2.228 224 K HA 0.033 4.361 4.320 0.014 0.000 0.202 224 K C 0.386 176.998 176.600 0.021 0.000 1.051 224 K CA 0.426 56.712 56.287 -0.002 0.000 0.960 224 K CB 0.351 32.859 32.500 0.015 0.000 0.743 224 K HN -0.074 nan 8.250 nan 0.000 0.458 225 V N 3.592 123.531 119.914 0.043 0.000 2.421 225 V HA 0.013 4.141 4.120 0.014 0.000 0.271 225 V C -1.683 174.417 176.094 0.010 0.000 1.031 225 V CA -0.978 61.343 62.300 0.034 0.000 1.032 225 V CB 0.793 32.640 31.823 0.040 0.000 1.009 225 V HN 0.051 nan 8.190 nan 0.000 0.477 226 P HA -0.109 nan 4.420 nan 0.000 0.215 226 P C 0.469 177.767 177.300 -0.004 0.000 1.153 226 P CA 0.678 63.774 63.100 -0.006 0.000 0.853 226 P CB 0.193 31.888 31.700 -0.009 0.000 0.788 227 L N -0.265 120.957 121.223 -0.002 0.000 2.334 227 L HA 0.455 4.803 4.340 0.014 0.000 0.286 227 L C 1.158 178.027 176.870 -0.001 0.000 1.108 227 L CA 0.333 55.171 54.840 -0.003 0.000 0.875 227 L CB -0.978 41.077 42.059 -0.006 0.000 1.246 227 L HN 0.297 nan 8.230 nan 0.000 0.439 228 G N 3.309 112.109 108.800 -0.001 0.000 2.184 228 G HA2 -0.319 3.650 3.960 0.014 0.000 0.264 228 G HA3 -0.319 3.650 3.960 0.014 0.000 0.264 228 G C 0.637 175.540 174.900 0.004 0.000 0.975 228 G CA 0.109 45.209 45.100 0.000 0.000 0.642 228 G HN 0.642 nan 8.290 nan 0.000 0.536 229 R N -1.422 119.082 120.500 0.006 0.000 3.484 229 R HA -0.240 4.108 4.340 0.014 0.000 0.260 229 R C 0.824 177.136 176.300 0.019 0.000 1.053 229 R CA 2.133 58.240 56.100 0.012 0.000 0.703 229 R CB -2.641 27.663 30.300 0.006 0.000 1.089 229 R HN 1.218 nan 8.270 nan 0.000 0.459 230 R N -0.724 119.787 120.500 0.018 0.000 2.855 230 R HA 0.519 4.867 4.340 0.014 0.000 0.266 230 R C -0.043 176.268 176.300 0.018 0.000 1.034 230 R CA -1.211 54.900 56.100 0.019 0.000 0.944 230 R CB 1.577 31.882 30.300 0.010 0.000 1.219 230 R HN 0.066 nan 8.270 nan 0.000 0.474 231 E N 1.368 121.577 120.200 0.013 0.000 2.314 231 E HA 0.382 4.740 4.350 0.014 0.000 0.262 231 E C -0.672 175.920 176.600 -0.013 0.000 1.093 231 E CA -0.663 55.735 56.400 -0.002 0.000 0.908 231 E CB 1.193 30.886 29.700 -0.012 0.000 1.091 231 E HN 0.649 nan 8.360 nan 0.000 0.425 232 A N 1.801 124.605 122.820 -0.026 0.000 2.401 232 A HA 0.298 4.626 4.320 0.014 0.000 0.259 232 A C 0.496 178.064 177.584 -0.027 0.000 1.103 232 A CA -0.078 51.943 52.037 -0.027 0.000 0.789 232 A CB -0.060 18.919 19.000 -0.034 0.000 1.035 232 A HN 0.706 nan 8.150 nan 0.000 0.491 233 S N 1.874 117.562 115.700 -0.020 0.000 2.584 233 S HA 0.392 4.870 4.470 0.014 0.000 0.270 233 S C 1.297 175.884 174.600 -0.022 0.000 1.346 233 S CA -0.126 58.063 58.200 -0.018 0.000 1.018 233 S CB 1.062 64.255 63.200 -0.012 0.000 0.899 233 S HN 1.584 nan 8.310 nan 0.000 0.542 234 A N 1.451 124.259 122.820 -0.020 0.000 1.972 234 A HA -0.108 4.220 4.320 0.014 0.000 0.219 234 A C 2.192 179.766 177.584 -0.015 0.000 1.169 234 A CA 1.367 53.392 52.037 -0.021 0.000 0.635 234 A CB -0.752 18.238 19.000 -0.017 0.000 0.810 234 A HN 0.940 nan 8.150 nan 0.000 0.446 235 E N 0.092 120.286 120.200 -0.010 0.000 2.285 235 E HA -0.180 4.178 4.350 0.014 0.000 0.194 235 E C 1.673 178.270 176.600 -0.006 0.000 0.997 235 E CA 0.951 57.348 56.400 -0.005 0.000 0.845 235 E CB -0.510 29.190 29.700 -0.000 0.000 0.782 235 E HN 0.804 nan 8.360 nan 0.000 0.491 236 Q N 0.223 120.017 119.800 -0.011 0.000 2.123 236 Q HA -0.036 4.312 4.340 0.014 0.000 0.199 236 Q C 2.167 178.159 176.000 -0.014 0.000 0.966 236 Q CA 0.770 56.565 55.803 -0.013 0.000 0.845 236 Q CB 0.061 28.788 28.738 -0.017 0.000 0.907 236 Q HN 0.244 nan 8.270 nan 0.000 0.439 237 I N 0.630 121.189 120.570 -0.018 0.000 2.252 237 I HA -0.194 3.984 4.170 0.014 0.000 0.245 237 I C 2.293 178.403 176.117 -0.011 0.000 1.102 237 I CA 1.209 62.497 61.300 -0.020 0.000 1.385 237 I CB -1.496 36.486 38.000 -0.030 0.000 1.064 237 I HN 0.106 nan 8.210 nan 0.000 0.414 238 A N 0.544 123.358 122.820 -0.010 0.000 1.930 238 A HA -0.197 4.131 4.320 0.014 0.000 0.217 238 A C 1.986 179.575 177.584 0.007 0.000 1.175 238 A CA 1.635 53.668 52.037 -0.007 0.000 0.627 238 A CB -0.550 18.446 19.000 -0.006 0.000 0.815 238 A HN 0.332 nan 8.150 nan 0.000 0.443 239 D N 0.256 120.664 120.400 0.013 0.000 2.123 239 D HA -0.122 4.526 4.640 0.014 0.000 0.196 239 D C 2.185 178.523 176.300 0.064 0.000 0.992 239 D CA 1.620 55.638 54.000 0.030 0.000 0.833 239 D CB -0.332 40.474 40.800 0.011 0.000 0.954 239 D HN 0.444 nan 8.370 nan 0.000 0.455 240 A N 0.407 123.258 122.820 0.052 0.000 1.968 240 A HA -0.081 4.247 4.320 0.014 0.000 0.217 240 A C 2.530 180.181 177.584 0.112 0.000 1.169 240 A CA 0.861 52.957 52.037 0.097 0.000 0.638 240 A CB -0.500 18.531 19.000 0.051 0.000 0.812 240 A HN 0.140 nan 8.150 nan 0.000 0.446 241 V N 0.563 120.502 119.914 0.041 0.000 2.307 241 V HA -0.225 3.904 4.120 0.014 0.000 0.245 241 V C 2.408 178.497 176.094 -0.009 0.000 1.045 241 V CA 1.615 63.912 62.300 -0.005 0.000 1.024 241 V CB -0.643 31.155 31.823 -0.041 0.000 0.651 241 V HN 0.495 nan 8.190 nan 0.000 0.449 242 I N -0.271 120.311 120.570 0.020 0.000 2.208 242 I HA -0.240 3.938 4.170 0.014 0.000 0.245 242 I C 2.356 178.525 176.117 0.087 0.000 1.097 242 I CA 1.850 63.170 61.300 0.032 0.000 1.363 242 I CB -1.186 36.845 38.000 0.052 0.000 1.051 242 I HN 0.394 nan 8.210 nan 0.000 0.413 243 F N 1.702 121.647 119.950 -0.009 0.000 2.102 243 F HA -0.179 4.357 4.527 0.014 0.000 0.298 243 F C 2.336 178.138 175.800 0.004 0.000 1.105 243 F CA 1.565 59.566 58.000 0.002 0.000 1.239 243 F CB -0.531 38.469 39.000 -0.001 0.000 0.991 243 F HN -0.077 nan 8.300 nan 0.000 0.474 244 L N 0.164 121.260 121.223 -0.211 0.000 2.141 244 L HA -0.150 4.198 4.340 0.014 0.000 0.209 244 L C 2.385 179.116 176.870 -0.231 0.000 1.094 244 L CA 1.231 55.887 54.840 -0.306 0.000 0.763 244 L CB -0.665 41.324 42.059 -0.117 0.000 0.908 244 L HN 0.283 nan 8.230 nan 0.000 0.437 245 V N -4.049 115.780 119.914 -0.143 0.000 3.306 245 V HA 0.053 4.181 4.120 0.014 0.000 0.264 245 V C 1.430 177.512 176.094 -0.020 0.000 1.149 245 V CA 0.352 62.606 62.300 -0.077 0.000 1.143 245 V CB -0.616 31.148 31.823 -0.100 0.000 0.767 245 V HN 0.394 nan 8.190 nan 0.000 0.476 246 S N 0.805 116.464 115.700 -0.069 0.000 2.655 246 S HA 0.544 5.023 4.470 0.014 0.000 0.265 246 S C 1.398 175.963 174.600 -0.059 0.000 1.240 246 S CA 0.185 58.372 58.200 -0.022 0.000 0.986 246 S CB 0.940 64.144 63.200 0.006 0.000 0.985 246 S HN 0.575 nan 8.310 nan 0.000 0.562 247 G N 0.013 108.804 108.800 -0.015 0.000 2.598 247 G HA2 0.001 3.969 3.960 0.014 0.000 0.215 247 G HA3 0.001 3.969 3.960 0.014 0.000 0.215 247 G C 1.085 175.978 174.900 -0.012 0.000 1.131 247 G CA 0.305 45.399 45.100 -0.011 0.000 0.785 247 G HN 0.678 nan 8.290 nan 0.000 0.539 248 S N 0.180 115.871 115.700 -0.015 0.000 2.561 248 S HA 0.247 4.725 4.470 0.014 0.000 0.225 248 S C 1.743 176.293 174.600 -0.084 0.000 0.977 248 S CA 0.624 58.851 58.200 0.046 0.000 0.926 248 S CB 0.212 63.552 63.200 0.234 0.000 0.769 248 S HN 0.522 nan 8.310 nan 0.000 0.533 249 A N 0.245 122.897 122.820 -0.280 0.000 2.616 249 A HA 0.408 4.737 4.320 0.014 0.000 0.294 249 A C 1.229 178.734 177.584 -0.132 0.000 1.091 249 A CA -0.356 51.465 52.037 -0.360 0.000 0.971 249 A CB 0.007 18.537 19.000 -0.784 0.000 1.222 249 A HN 0.242 nan 8.150 nan 0.000 0.521 250 Q N -1.167 118.613 119.800 -0.033 0.000 2.297 250 Q HA -0.138 4.210 4.340 0.014 0.000 0.208 250 Q C 1.017 177.075 176.000 0.097 0.000 0.981 250 Q CA 1.845 57.663 55.803 0.026 0.000 0.876 250 Q CB -0.356 28.411 28.738 0.048 0.000 0.921 250 Q HN 0.751 nan 8.270 nan 0.000 0.446 251 Y N -0.922 119.358 120.300 -0.033 0.000 2.467 251 Y HA 0.338 4.897 4.550 0.015 0.000 0.250 251 Y C -0.425 175.466 175.900 -0.015 0.000 1.155 251 Y CA -0.491 57.601 58.100 -0.014 0.000 1.249 251 Y CB 0.756 39.217 38.460 0.000 0.000 1.146 251 Y HN -0.084 nan 8.280 nan 0.000 0.524 252 I N 1.193 121.761 120.570 -0.003 0.000 2.337 252 I HA 0.209 4.387 4.170 0.014 0.000 0.291 252 I C 0.150 176.213 176.117 -0.090 0.000 1.046 252 I CA 0.133 61.407 61.300 -0.043 0.000 1.324 252 I CB 0.855 38.840 38.000 -0.027 0.000 1.409 252 I HN -0.053 nan 8.210 nan 0.000 0.494 253 T N 3.622 118.112 114.554 -0.106 0.000 2.923 253 T HA 0.545 4.903 4.350 0.014 0.000 0.311 253 T C 0.467 175.128 174.700 -0.066 0.000 1.183 253 T CA 0.317 62.366 62.100 -0.086 0.000 1.020 253 T CB 1.538 70.350 68.868 -0.094 0.000 1.165 253 T HN 0.921 nan 8.240 nan 0.000 0.482 254 G N 2.304 111.076 108.800 -0.047 0.000 2.162 254 G HA2 -0.213 3.755 3.960 0.014 0.000 0.260 254 G HA3 -0.213 3.755 3.960 0.014 0.000 0.260 254 G C 0.179 175.065 174.900 -0.024 0.000 0.976 254 G CA 0.450 45.530 45.100 -0.033 0.000 0.655 254 G HN 0.948 nan 8.290 nan 0.000 0.533 255 S N -0.316 115.371 115.700 -0.021 0.000 2.541 255 S HA 0.733 5.211 4.470 0.014 0.000 0.283 255 S C 0.210 174.806 174.600 -0.006 0.000 1.196 255 S CA -0.360 57.838 58.200 -0.004 0.000 1.062 255 S CB 1.519 64.729 63.200 0.017 0.000 1.009 255 S HN 0.370 nan 8.310 nan 0.000 0.502 256 I N 3.003 123.570 120.570 -0.004 0.000 2.389 256 I HA 0.394 4.572 4.170 0.014 0.000 0.288 256 I C -0.755 175.364 176.117 0.003 0.000 0.999 256 I CA -0.392 60.901 61.300 -0.011 0.000 1.129 256 I CB 1.257 39.239 38.000 -0.030 0.000 1.288 256 I HN 0.453 nan 8.210 nan 0.000 0.444 257 I N 6.721 127.298 120.570 0.012 0.000 2.304 257 I HA 0.245 4.423 4.170 0.014 0.000 0.291 257 I C 0.217 176.333 176.117 -0.003 0.000 1.018 257 I CA -0.664 60.648 61.300 0.019 0.000 1.260 257 I CB 0.593 38.624 38.000 0.052 0.000 1.390 257 I HN 0.430 nan 8.210 nan 0.000 0.475 258 K N 5.264 125.658 120.400 -0.010 0.000 2.368 258 K HA 0.321 4.649 4.320 0.014 0.000 0.282 258 K C -0.577 176.012 176.600 -0.020 0.000 1.035 258 K CA -0.183 56.092 56.287 -0.019 0.000 0.973 258 K CB 1.274 33.764 32.500 -0.018 0.000 0.957 258 K HN 0.375 nan 8.250 nan 0.000 0.474 259 V N 4.211 124.109 119.914 -0.026 0.000 2.320 259 V HA 0.044 4.172 4.120 0.014 0.000 0.257 259 V C -0.149 175.926 176.094 -0.032 0.000 0.996 259 V CA -0.482 61.801 62.300 -0.027 0.000 0.928 259 V CB 0.403 32.211 31.823 -0.027 0.000 1.169 259 V HN 0.894 nan 8.190 nan 0.000 0.475 260 D N 1.278 121.662 120.400 -0.026 0.000 2.520 260 D HA 0.144 4.792 4.640 0.014 0.000 0.223 260 D C 1.382 177.675 176.300 -0.013 0.000 1.186 260 D CA 0.512 54.498 54.000 -0.025 0.000 0.821 260 D CB 0.876 41.663 40.800 -0.022 0.000 1.072 260 D HN 0.644 nan 8.370 nan 0.000 0.518 261 G N 0.717 109.510 108.800 -0.013 0.000 2.203 261 G HA2 -0.099 3.869 3.960 0.014 0.000 0.263 261 G HA3 -0.099 3.869 3.960 0.014 0.000 0.263 261 G C 1.224 176.122 174.900 -0.003 0.000 1.012 261 G CA 0.739 45.835 45.100 -0.008 0.000 0.749 261 G HN 1.421 nan 8.290 nan 0.000 0.512 262 G N -1.888 106.911 108.800 -0.003 0.000 2.157 262 G HA2 -0.129 3.839 3.960 0.014 0.000 0.248 262 G HA3 -0.129 3.839 3.960 0.014 0.000 0.248 262 G C 1.133 176.037 174.900 0.007 0.000 0.979 262 G CA 1.000 46.100 45.100 0.001 0.000 0.650 262 G HN 1.594 nan 8.290 nan 0.000 0.529 263 L N 2.081 123.313 121.223 0.015 0.000 2.046 263 L HA 0.039 4.387 4.340 0.014 0.000 0.208 263 L C 2.880 179.773 176.870 0.039 0.000 1.077 263 L CA 3.319 58.180 54.840 0.035 0.000 0.747 263 L CB -0.604 41.487 42.059 0.053 0.000 0.896 263 L HN 0.771 nan 8.230 nan 0.000 0.432 264 S N -1.286 114.431 115.700 0.028 0.000 2.474 264 S HA -0.118 4.360 4.470 0.014 0.000 0.235 264 S C 1.792 176.411 174.600 0.032 0.000 0.997 264 S CA 1.195 59.414 58.200 0.031 0.000 0.949 264 S CB -0.829 62.381 63.200 0.017 0.000 0.766 264 S HN 0.540 nan 8.310 nan 0.000 0.517 265 L N 1.228 122.465 121.223 0.023 0.000 2.509 265 L HA 0.245 4.593 4.340 0.014 0.000 0.222 265 L C 0.073 176.954 176.870 0.018 0.000 1.123 265 L CA -0.135 54.719 54.840 0.024 0.000 0.856 265 L CB -0.219 41.849 42.059 0.016 0.000 0.985 265 L HN 0.153 nan 8.230 nan 0.000 0.456 266 V N 0.741 120.653 119.914 -0.004 0.000 2.432 266 V HA 0.060 4.189 4.120 0.014 0.000 0.271 266 V C 0.224 176.287 176.094 -0.052 0.000 1.046 266 V CA -0.820 61.435 62.300 -0.076 0.000 0.945 266 V CB 0.166 31.934 31.823 -0.091 0.000 0.992 266 V HN 0.372 nan 8.190 nan 0.000 0.471 267 H N 3.550 122.631 119.070 0.018 0.000 2.671 267 H HA 0.656 5.220 4.556 0.014 0.000 0.372 267 H C 0.538 175.873 175.328 0.011 0.000 1.227 267 H CA 0.049 56.108 56.048 0.017 0.000 1.426 267 H CB 0.299 30.069 29.762 0.012 0.000 1.480 267 H HN 0.780 nan 8.280 nan 0.000 0.611 268 A N 0.000 122.954 122.820 0.223 0.000 2.254 268 A HA 0.000 4.328 4.320 0.014 0.000 0.244 268 A CA 0.000 52.117 52.037 0.133 0.000 0.836 268 A CB 0.000 19.063 19.000 0.104 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486