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 1y88_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLYFQGHMVA RLLEEHGFET KTNVIVQGNC VEQEIDVVAE RDGERYMIEC DATA SEQUENCE KFHNIPVYTG LKEAMYTYAR FLDVEKHGFT QPWIFTNTKF SEEAKKYAGC DATA SEQUENCE VGIKLTGWSY PEKEGIEVLL ESKGLYPITI LRIDKEVLDE LVRAGLVFCR DATA SEQUENCE DVVSAGEEKL REIGLSAKKA REVIAEAKKV IGGS 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.557 175.510 0.079 0.000 1.280 3 N CA 0.000 53.128 53.050 0.130 0.000 0.885 3 N CB 0.000 38.529 38.487 0.070 0.000 1.341 4 L N 0.834 122.080 121.223 0.039 0.000 2.275 4 L HA 0.155 4.494 4.340 -0.000 0.000 0.215 4 L C 1.901 178.778 176.870 0.012 0.000 1.119 4 L CA 1.388 56.205 54.840 -0.037 0.000 0.790 4 L CB -0.786 41.265 42.059 -0.013 0.000 0.919 4 L HN 0.401 nan 8.230 nan 0.000 0.443 5 Y N -0.798 119.492 120.300 -0.016 0.000 2.133 5 Y HA -0.298 4.251 4.550 -0.000 0.000 0.287 5 Y C 2.373 178.300 175.900 0.045 0.000 1.134 5 Y CA 2.124 60.241 58.100 0.029 0.000 1.133 5 Y CB -0.669 37.793 38.460 0.002 0.000 0.987 5 Y HN 0.288 nan 8.280 nan 0.000 0.502 6 F N 0.977 120.895 119.950 -0.053 0.000 2.095 6 F HA -0.310 4.217 4.527 -0.000 0.000 0.298 6 F C 2.293 177.970 175.800 -0.205 0.000 1.104 6 F CA 2.277 60.186 58.000 -0.152 0.000 1.232 6 F CB -0.487 38.462 39.000 -0.086 0.000 0.987 6 F HN 0.137 nan 8.300 nan 0.000 0.475 7 Q N -0.012 119.608 119.800 -0.301 0.000 2.096 7 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 7 Q C 2.543 178.186 176.000 -0.595 0.000 0.982 7 Q CA 1.504 56.943 55.803 -0.608 0.000 0.850 7 Q CB -0.881 27.272 28.738 -0.974 0.000 0.901 7 Q HN 0.609 nan 8.270 nan 0.000 0.422 8 G N -0.032 108.495 108.800 -0.455 0.000 2.418 8 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.217 8 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.217 8 G C 0.765 175.355 174.900 -0.517 0.000 1.158 8 G CA 1.064 45.903 45.100 -0.436 0.000 0.771 8 G HN 0.342 nan 8.290 nan 0.000 0.545 9 H N -0.719 117.992 119.070 -0.598 0.000 2.353 9 H HA 0.061 4.617 4.556 -0.000 0.000 0.300 9 H C 2.394 177.353 175.328 -0.615 0.000 1.090 9 H CA 1.604 57.299 56.048 -0.588 0.000 1.327 9 H CB -0.161 29.217 29.762 -0.639 0.000 1.383 9 H HN 0.308 nan 8.280 nan 0.000 0.508 10 M N -0.059 119.122 119.600 -0.698 0.000 2.086 10 M HA -0.168 4.311 4.480 -0.000 0.000 0.261 10 M C 1.821 177.908 176.300 -0.354 0.000 1.067 10 M CA 1.402 56.324 55.300 -0.630 0.000 1.116 10 M CB -0.018 32.154 32.600 -0.714 0.000 1.348 10 M HN 0.159 nan 8.290 nan 0.000 0.407 11 V N 0.965 120.618 119.914 -0.434 0.000 2.343 11 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 11 V C 2.699 178.488 176.094 -0.508 0.000 1.051 11 V CA 1.950 63.915 62.300 -0.559 0.000 1.036 11 V CB -1.501 29.792 31.823 -0.883 0.000 0.654 11 V HN 0.662 nan 8.190 nan 0.000 0.451 12 A N 0.253 122.805 122.820 -0.447 0.000 1.902 12 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 12 A C 2.309 179.775 177.584 -0.197 0.000 1.181 12 A CA 2.226 54.059 52.037 -0.339 0.000 0.623 12 A CB -0.539 18.251 19.000 -0.350 0.000 0.818 12 A HN 0.473 nan 8.150 nan 0.000 0.443 13 R N 0.052 120.450 120.500 -0.170 0.000 2.081 13 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 13 R C 1.898 178.253 176.300 0.092 0.000 1.131 13 R CA 1.651 57.739 56.100 -0.019 0.000 0.960 13 R CB -0.790 29.489 30.300 -0.034 0.000 0.856 13 R HN 0.520 nan 8.270 nan 0.000 0.436 14 L N -0.051 121.219 121.223 0.079 0.000 2.083 14 L HA -0.176 4.163 4.340 -0.000 0.000 0.209 14 L C 2.272 179.242 176.870 0.167 0.000 1.083 14 L CA 1.233 56.156 54.840 0.137 0.000 0.752 14 L CB -0.451 41.656 42.059 0.081 0.000 0.899 14 L HN 0.230 nan 8.230 nan 0.000 0.433 15 L N -0.753 120.464 121.223 -0.010 0.000 2.109 15 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 15 L C 2.446 179.498 176.870 0.303 0.000 1.086 15 L CA 0.971 55.833 54.840 0.035 0.000 0.760 15 L CB -0.453 41.358 42.059 -0.412 0.000 0.910 15 L HN 0.249 nan 8.230 nan 0.000 0.437 16 E N 0.367 120.669 120.200 0.170 0.000 2.160 16 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 16 E C 1.905 178.599 176.600 0.157 0.000 0.991 16 E CA 1.167 57.668 56.400 0.169 0.000 0.810 16 E CB -0.016 29.735 29.700 0.086 0.000 0.742 16 E HN 0.517 nan 8.360 nan 0.000 0.466 17 E N -0.413 119.877 120.200 0.151 0.000 2.338 17 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 17 E C 0.685 177.222 176.600 -0.105 0.000 1.007 17 E CA 0.686 57.102 56.400 0.027 0.000 0.849 17 E CB 0.054 29.757 29.700 0.006 0.000 0.774 17 E HN 0.369 nan 8.360 nan 0.000 0.506 18 H N -1.511 117.670 119.070 0.185 0.000 2.486 18 H HA 0.267 4.823 4.556 -0.000 0.000 0.284 18 H C 0.751 176.186 175.328 0.178 0.000 1.103 18 H CA 0.377 56.553 56.048 0.213 0.000 1.089 18 H CB 1.187 31.137 29.762 0.313 0.000 1.603 18 H HN 0.216 nan 8.280 nan 0.000 0.557 19 G N -0.113 108.799 108.800 0.187 0.000 2.157 19 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.239 19 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.239 19 G C -0.110 174.783 174.900 -0.011 0.000 0.982 19 G CA -0.400 44.724 45.100 0.040 0.000 0.650 19 G HN 0.217 nan 8.290 nan 0.000 0.527 20 F N 1.632 121.654 119.950 0.120 0.000 2.399 20 F HA 0.497 5.024 4.527 -0.000 0.000 0.342 20 F C 1.065 176.909 175.800 0.074 0.000 1.106 20 F CA -0.382 57.690 58.000 0.119 0.000 1.196 20 F CB 0.760 39.845 39.000 0.141 0.000 1.163 20 F HN 0.060 nan 8.300 nan 0.000 0.547 21 E N 1.189 121.539 120.200 0.250 0.000 2.227 21 E HA 0.378 4.727 4.350 -0.000 0.000 0.282 21 E C -0.445 176.250 176.600 0.159 0.000 1.015 21 E CA -0.516 55.976 56.400 0.153 0.000 0.823 21 E CB 1.393 31.151 29.700 0.097 0.000 1.081 21 E HN 0.631 nan 8.360 nan 0.000 0.396 22 T N 0.452 115.053 114.554 0.079 0.000 2.907 22 T HA 0.649 4.999 4.350 -0.000 0.000 0.292 22 T C -0.556 174.131 174.700 -0.022 0.000 1.043 22 T CA -1.132 60.981 62.100 0.022 0.000 1.003 22 T CB 1.765 70.601 68.868 -0.053 0.000 1.084 22 T HN 0.247 nan 8.240 nan 0.000 0.483 23 K N 1.107 121.483 120.400 -0.041 0.000 2.464 23 K HA 0.693 5.013 4.320 -0.000 0.000 0.253 23 K C -0.552 175.972 176.600 -0.127 0.000 0.933 23 K CA -0.850 55.398 56.287 -0.066 0.000 0.801 23 K CB 2.371 34.863 32.500 -0.013 0.000 1.271 23 K HN 0.912 nan 8.250 nan 0.000 0.430 24 T N -0.830 113.606 114.554 -0.196 0.000 2.918 24 T HA 0.359 4.709 4.350 -0.000 0.000 0.286 24 T C 0.132 174.754 174.700 -0.131 0.000 1.026 24 T CA -0.846 61.092 62.100 -0.271 0.000 1.031 24 T CB 1.097 69.590 68.868 -0.625 0.000 1.046 24 T HN 0.702 nan 8.240 nan 0.000 0.479 25 N N 0.366 119.010 118.700 -0.093 0.000 2.671 25 N HA -0.157 4.583 4.740 -0.000 0.000 0.261 25 N C -1.069 174.446 175.510 0.008 0.000 1.053 25 N CA 0.390 53.438 53.050 -0.004 0.000 0.732 25 N CB -1.495 37.047 38.487 0.091 0.000 0.887 25 N HN 0.654 nan 8.380 nan 0.000 0.546 26 V N 3.044 122.956 119.914 -0.004 0.000 2.398 26 V HA 0.467 4.587 4.120 -0.000 0.000 0.286 26 V C 0.999 177.092 176.094 -0.002 0.000 1.026 26 V CA -0.638 61.664 62.300 0.004 0.000 0.868 26 V CB 1.387 33.221 31.823 0.018 0.000 0.982 26 V HN 0.292 nan 8.190 nan 0.000 0.443 27 I N 5.844 126.412 120.570 -0.003 0.000 2.336 27 I HA 0.501 4.671 4.170 -0.000 0.000 0.292 27 I C -0.133 175.966 176.117 -0.031 0.000 0.991 27 I CA -0.577 60.717 61.300 -0.011 0.000 1.227 27 I CB 1.801 39.800 38.000 -0.000 0.000 1.366 27 I HN 0.537 nan 8.210 nan 0.000 0.466 28 V N 3.602 123.483 119.914 -0.055 0.000 2.715 28 V HA 0.498 4.617 4.120 -0.000 0.000 0.310 28 V C -0.407 175.666 176.094 -0.034 0.000 1.054 28 V CA -0.869 61.357 62.300 -0.124 0.000 0.928 28 V CB 1.773 33.386 31.823 -0.349 0.000 1.007 28 V HN 0.758 nan 8.190 nan 0.000 0.437 29 Q N 3.068 122.886 119.800 0.030 0.000 2.307 29 Q HA 0.542 4.882 4.340 -0.000 0.000 0.261 29 Q C 0.384 176.526 176.000 0.237 0.000 1.051 29 Q CA 0.957 56.829 55.803 0.115 0.000 0.911 29 Q CB 0.418 29.225 28.738 0.116 0.000 1.227 29 Q HN 1.235 nan 8.270 nan 0.000 0.418 30 G N 2.941 111.825 108.800 0.140 0.000 2.611 30 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.273 30 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.273 30 G C 0.608 175.556 174.900 0.079 0.000 1.305 30 G CA -0.247 44.936 45.100 0.138 0.000 1.010 30 G HN 0.816 nan 8.290 nan 0.000 0.509 31 N N -1.528 117.188 118.700 0.028 0.000 2.149 31 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 31 N C 1.771 177.283 175.510 0.003 0.000 1.019 31 N CA 2.096 55.141 53.050 -0.008 0.000 0.857 31 N CB -0.106 38.362 38.487 -0.032 0.000 0.997 31 N HN 0.368 nan 8.380 nan 0.000 0.426 32 C N -1.755 117.551 119.300 0.010 0.000 2.341 32 C HA 0.465 4.925 4.460 -0.000 0.000 0.372 32 C C 0.736 175.736 174.990 0.016 0.000 1.430 32 C CA 0.068 59.092 59.018 0.009 0.000 2.316 32 C CB -0.343 27.401 27.740 0.005 0.000 2.416 32 C HN 0.281 nan 8.230 nan 0.000 0.583 33 V N -1.627 118.299 119.914 0.021 0.000 3.181 33 V HA 0.518 4.638 4.120 -0.000 0.000 0.308 33 V C -1.193 174.917 176.094 0.028 0.000 1.214 33 V CA -0.824 61.488 62.300 0.020 0.000 1.053 33 V CB 1.153 32.983 31.823 0.012 0.000 1.069 33 V HN 0.320 nan 8.190 nan 0.000 0.441 34 E N 1.562 121.776 120.200 0.023 0.000 2.414 34 E HA 0.295 4.645 4.350 -0.000 0.000 0.263 34 E C -0.892 175.717 176.600 0.014 0.000 1.000 34 E CA -0.057 56.355 56.400 0.020 0.000 0.914 34 E CB 0.457 30.165 29.700 0.014 0.000 0.948 34 E HN 0.548 nan 8.360 nan 0.000 0.444 35 Q N 2.200 122.005 119.800 0.009 0.000 2.323 35 Q HA 0.207 4.547 4.340 -0.000 0.000 0.271 35 Q C -1.012 174.985 176.000 -0.005 0.000 1.048 35 Q CA -0.751 55.055 55.803 0.005 0.000 0.792 35 Q CB 2.070 30.808 28.738 0.000 0.000 1.280 35 Q HN 0.467 nan 8.270 nan 0.000 0.441 36 E N 2.522 122.725 120.200 0.005 0.000 2.289 36 E HA 0.367 4.717 4.350 -0.000 0.000 0.278 36 E C -1.064 175.534 176.600 -0.004 0.000 1.032 36 E CA -0.051 56.351 56.400 0.004 0.000 0.854 36 E CB 0.517 30.227 29.700 0.016 0.000 1.046 36 E HN 0.477 nan 8.360 nan 0.000 0.409 37 I N 4.977 125.535 120.570 -0.019 0.000 2.410 37 I HA 0.183 4.352 4.170 -0.000 0.000 0.286 37 I C 0.198 176.296 176.117 -0.031 0.000 1.009 37 I CA -0.733 60.546 61.300 -0.034 0.000 1.111 37 I CB 1.770 39.727 38.000 -0.072 0.000 1.262 37 I HN 0.569 nan 8.210 nan 0.000 0.443 38 D N 4.425 124.802 120.400 -0.037 0.000 2.144 38 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 38 D C 0.404 176.619 176.300 -0.141 0.000 0.978 38 D CA 1.570 55.520 54.000 -0.083 0.000 0.833 38 D CB 0.364 41.107 40.800 -0.095 0.000 0.961 38 D HN 0.179 nan 8.370 nan 0.000 0.470 39 V N 0.683 120.521 119.914 -0.126 0.000 2.733 39 V HA 0.253 4.372 4.120 -0.000 0.000 0.306 39 V C -0.369 175.713 176.094 -0.021 0.000 1.084 39 V CA -0.905 61.307 62.300 -0.146 0.000 0.905 39 V CB 2.920 34.571 31.823 -0.285 0.000 1.010 39 V HN -0.301 nan 8.190 nan 0.000 0.424 40 V N 3.636 123.576 119.914 0.043 0.000 2.350 40 V HA 0.829 4.949 4.120 -0.000 0.000 0.276 40 V C 0.379 176.570 176.094 0.163 0.000 1.028 40 V CA -0.165 62.253 62.300 0.197 0.000 0.860 40 V CB 1.433 33.399 31.823 0.239 0.000 0.990 40 V HN 1.053 nan 8.190 nan 0.000 0.453 41 A N 4.529 127.506 122.820 0.261 0.000 2.356 41 A HA 0.841 5.160 4.320 -0.000 0.000 0.310 41 A C -0.615 177.282 177.584 0.521 0.000 1.075 41 A CA -0.618 51.602 52.037 0.306 0.000 0.746 41 A CB 1.430 20.490 19.000 0.100 0.000 1.221 41 A HN 0.836 nan 8.150 nan 0.000 0.443 42 E N 1.598 122.088 120.200 0.483 0.000 2.248 42 E HA 0.685 5.035 4.350 -0.000 0.000 0.267 42 E C -0.709 176.069 176.600 0.297 0.000 0.877 42 E CA -0.684 55.934 56.400 0.364 0.000 0.759 42 E CB 1.309 31.100 29.700 0.151 0.000 1.182 42 E HN 0.756 nan 8.360 nan 0.000 0.418 43 R N 2.798 123.384 120.500 0.143 0.000 2.566 43 R HA 0.356 4.695 4.340 -0.000 0.000 0.271 43 R C -1.167 175.092 176.300 -0.069 0.000 1.071 43 R CA -0.719 55.314 56.100 -0.112 0.000 0.915 43 R CB 1.074 31.063 30.300 -0.518 0.000 1.228 43 R HN 0.441 nan 8.270 nan 0.000 0.449 44 D N 2.104 122.466 120.400 -0.063 0.000 2.692 44 D HA -0.173 4.466 4.640 -0.000 0.000 0.233 44 D C 0.965 177.253 176.300 -0.021 0.000 1.172 44 D CA 2.495 56.472 54.000 -0.039 0.000 0.636 44 D CB -1.009 39.764 40.800 -0.045 0.000 1.028 44 D HN 1.240 nan 8.370 nan 0.000 0.419 45 G N -0.504 108.285 108.800 -0.019 0.000 2.159 45 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 45 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 45 G C -0.075 174.801 174.900 -0.041 0.000 0.977 45 G CA 0.462 45.547 45.100 -0.026 0.000 0.652 45 G HN 0.493 nan 8.290 nan 0.000 0.531 46 E N -0.215 119.963 120.200 -0.037 0.000 2.179 46 E HA 0.608 4.958 4.350 -0.000 0.000 0.275 46 E C 0.072 176.551 176.600 -0.200 0.000 0.945 46 E CA -0.778 55.538 56.400 -0.140 0.000 0.792 46 E CB 2.049 31.697 29.700 -0.086 0.000 1.125 46 E HN 0.401 nan 8.360 nan 0.000 0.397 47 R N 2.548 122.844 120.500 -0.340 0.000 2.502 47 R HA 0.340 4.680 4.340 -0.000 0.000 0.300 47 R C -1.463 174.767 176.300 -0.116 0.000 0.984 47 R CA -0.481 55.525 56.100 -0.157 0.000 0.882 47 R CB 0.776 30.979 30.300 -0.162 0.000 1.180 47 R HN 0.404 nan 8.270 nan 0.000 0.444 48 Y N 3.278 123.867 120.300 0.482 0.000 2.360 48 Y HA 0.345 4.895 4.550 -0.000 0.000 0.337 48 Y C 0.413 176.637 175.900 0.540 0.000 1.039 48 Y CA -0.856 57.564 58.100 0.534 0.000 1.109 48 Y CB 1.896 40.711 38.460 0.591 0.000 1.201 48 Y HN 0.343 nan 8.280 nan 0.000 0.458 49 M N 5.433 125.346 119.600 0.522 0.000 2.111 49 M HA 0.445 4.925 4.480 -0.000 0.000 0.351 49 M C -1.680 174.742 176.300 0.203 0.000 1.214 49 M CA -0.097 55.263 55.300 0.100 0.000 1.120 49 M CB -0.158 32.282 32.600 -0.266 0.000 1.443 49 M HN 0.651 nan 8.290 nan 0.000 0.429 50 I N 4.747 125.405 120.570 0.147 0.000 2.359 50 I HA 0.306 4.476 4.170 -0.000 0.000 0.294 50 I C -0.193 175.961 176.117 0.062 0.000 0.987 50 I CA -0.512 60.856 61.300 0.113 0.000 1.225 50 I CB 1.386 39.334 38.000 -0.086 0.000 1.366 50 I HN 0.537 nan 8.210 nan 0.000 0.466 51 E N 5.147 125.428 120.200 0.135 0.000 2.222 51 E HA 0.362 4.712 4.350 -0.000 0.000 0.267 51 E C -1.394 175.314 176.600 0.180 0.000 0.884 51 E CA -0.596 55.877 56.400 0.122 0.000 0.764 51 E CB 2.259 32.052 29.700 0.154 0.000 1.169 51 E HN 0.474 nan 8.360 nan 0.000 0.413 52 C N 2.417 121.782 119.300 0.108 0.000 2.330 52 C HA 0.428 4.888 4.460 -0.000 0.000 0.344 52 C C 0.563 175.681 174.990 0.212 0.000 1.273 52 C CA -0.615 58.513 59.018 0.184 0.000 1.879 52 C CB -0.312 27.347 27.740 -0.136 0.000 2.376 52 C HN 0.524 nan 8.230 nan 0.000 0.534 53 K N 3.027 123.633 120.400 0.345 0.000 2.579 53 K HA 0.550 4.870 4.320 -0.000 0.000 0.225 53 K C -1.198 175.471 176.600 0.114 0.000 0.992 53 K CA -0.091 56.303 56.287 0.178 0.000 1.018 53 K CB -0.175 32.419 32.500 0.155 0.000 1.249 53 K HN 0.420 nan 8.250 nan 0.000 0.489 54 F N 2.062 121.849 119.950 -0.271 0.000 2.408 54 F HA 0.504 5.031 4.527 -0.000 0.000 0.325 54 F C 0.705 176.176 175.800 -0.548 0.000 1.082 54 F CA -0.524 57.307 58.000 -0.282 0.000 1.032 54 F CB 1.087 40.049 39.000 -0.064 0.000 1.259 54 F HN 0.388 nan 8.300 nan 0.000 0.503 55 H N 0.286 119.429 119.070 0.123 0.000 2.768 55 H HA 0.231 4.787 4.556 -0.000 0.000 0.371 55 H C -0.286 175.051 175.328 0.016 0.000 1.151 55 H CA -0.624 55.452 56.048 0.046 0.000 1.165 55 H CB 1.680 31.427 29.762 -0.025 0.000 1.722 55 H HN 0.461 nan 8.280 nan 0.000 0.543 56 N N 0.955 119.728 118.700 0.121 0.000 2.280 56 N HA 0.099 4.839 4.740 -0.000 0.000 0.192 56 N C 0.383 175.898 175.510 0.007 0.000 1.109 56 N CA -0.002 53.075 53.050 0.046 0.000 0.855 56 N CB 0.635 39.145 38.487 0.037 0.000 0.974 56 N HN 0.483 nan 8.380 nan 0.000 0.482 57 I N -4.378 116.200 120.570 0.014 0.000 2.892 57 I HA 0.608 4.778 4.170 -0.000 0.000 0.306 57 I C -2.548 173.512 176.117 -0.095 0.000 1.078 57 I CA -2.825 58.450 61.300 -0.041 0.000 1.032 57 I CB 2.316 40.295 38.000 -0.034 0.000 1.229 57 I HN -0.310 nan 8.210 nan 0.000 0.435 58 P HA 0.165 nan 4.420 nan 0.000 0.244 58 P C -0.490 176.645 177.300 -0.276 0.000 1.769 58 P CA 0.008 62.985 63.100 -0.206 0.000 1.102 58 P CB 0.112 31.702 31.700 -0.184 0.000 1.937 59 V N 0.705 120.419 119.914 -0.334 0.000 3.001 59 V HA 0.562 4.682 4.120 -0.000 0.000 0.314 59 V C -0.534 175.252 176.094 -0.513 0.000 1.099 59 V CA -1.393 60.665 62.300 -0.404 0.000 0.989 59 V CB 1.429 33.050 31.823 -0.336 0.000 1.040 59 V HN 0.044 nan 8.190 nan 0.000 0.434 60 Y N 0.399 120.528 120.300 -0.284 0.000 2.326 60 Y HA 0.485 5.035 4.550 -0.000 0.000 0.333 60 Y C 1.325 177.074 175.900 -0.251 0.000 1.240 60 Y CA 0.172 58.134 58.100 -0.230 0.000 1.365 60 Y CB 0.932 39.320 38.460 -0.120 0.000 1.289 60 Y HN 0.733 nan 8.280 nan 0.000 0.548 61 T N 2.584 117.182 114.554 0.074 0.000 2.749 61 T HA 0.468 4.818 4.350 -0.000 0.000 0.295 61 T C 0.481 175.312 174.700 0.217 0.000 0.936 61 T CA -0.385 61.832 62.100 0.194 0.000 1.060 61 T CB 0.305 69.254 68.868 0.135 0.000 0.904 61 T HN 0.888 nan 8.240 nan 0.000 0.500 62 G N 1.352 110.246 108.800 0.156 0.000 2.938 62 G HA2 0.487 4.447 3.960 -0.000 0.000 0.258 62 G HA3 0.487 4.447 3.960 -0.000 0.000 0.258 62 G C 0.801 175.723 174.900 0.036 0.000 1.356 62 G CA -0.737 44.413 45.100 0.082 0.000 1.052 62 G HN 0.634 nan 8.290 nan 0.000 0.550 63 L N -0.034 121.172 121.223 -0.029 0.000 2.056 63 L HA 0.086 4.425 4.340 -0.000 0.000 0.207 63 L C 2.682 179.457 176.870 -0.158 0.000 1.078 63 L CA 2.464 57.238 54.840 -0.109 0.000 0.749 63 L CB -0.466 41.513 42.059 -0.134 0.000 0.901 63 L HN 0.682 nan 8.230 nan 0.000 0.433 64 K N -0.418 119.933 120.400 -0.081 0.000 2.032 64 K HA -0.293 4.027 4.320 -0.000 0.000 0.209 64 K C 2.127 178.607 176.600 -0.200 0.000 1.048 64 K CA 1.828 58.090 56.287 -0.041 0.000 0.927 64 K CB -0.221 32.328 32.500 0.082 0.000 0.712 64 K HN 0.435 nan 8.250 nan 0.000 0.441 65 E N 0.568 120.618 120.200 -0.249 0.000 2.085 65 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 65 E C 1.667 177.970 176.600 -0.495 0.000 0.994 65 E CA 1.724 57.763 56.400 -0.602 0.000 0.801 65 E CB -0.366 29.251 29.700 -0.138 0.000 0.743 65 E HN 0.406 nan 8.360 nan 0.000 0.453 66 A N 0.526 123.243 122.820 -0.170 0.000 1.883 66 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 66 A C 2.351 179.959 177.584 0.040 0.000 1.186 66 A CA 2.097 54.126 52.037 -0.013 0.000 0.624 66 A CB -0.606 18.449 19.000 0.091 0.000 0.822 66 A HN 0.404 nan 8.150 nan 0.000 0.444 67 M N -1.160 118.339 119.600 -0.169 0.000 2.132 67 M HA -0.104 4.375 4.480 -0.000 0.000 0.263 67 M C 2.286 178.682 176.300 0.160 0.000 1.065 67 M CA 1.908 57.165 55.300 -0.072 0.000 1.122 67 M CB -0.687 31.725 32.600 -0.314 0.000 1.365 67 M HN 0.757 nan 8.290 nan 0.000 0.411 68 Y N -0.287 120.082 120.300 0.115 0.000 2.439 68 Y HA 0.046 4.595 4.550 -0.000 0.000 0.292 68 Y C 2.113 178.110 175.900 0.162 0.000 1.130 68 Y CA 1.062 59.237 58.100 0.125 0.000 1.254 68 Y CB -1.873 36.637 38.460 0.083 0.000 1.000 68 Y HN 0.015 nan 8.280 nan 0.000 0.554 69 T N 0.494 115.105 114.554 0.095 0.000 2.746 69 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 69 T C 1.441 176.315 174.700 0.290 0.000 1.039 69 T CA 1.848 64.063 62.100 0.192 0.000 1.142 69 T CB -0.689 68.254 68.868 0.125 0.000 0.866 69 T HN 0.571 nan 8.240 nan 0.000 0.444 70 Y N 2.189 122.613 120.300 0.207 0.000 2.145 70 Y HA -0.026 4.524 4.550 -0.000 0.000 0.286 70 Y C 2.528 178.602 175.900 0.289 0.000 1.145 70 Y CA 0.795 59.051 58.100 0.261 0.000 1.148 70 Y CB -0.873 37.767 38.460 0.299 0.000 0.981 70 Y HN 0.178 nan 8.280 nan 0.000 0.507 71 A N 0.446 123.387 122.820 0.202 0.000 1.940 71 A HA -0.234 4.085 4.320 -0.000 0.000 0.219 71 A C 2.414 180.029 177.584 0.051 0.000 1.176 71 A CA 1.897 53.979 52.037 0.075 0.000 0.631 71 A CB -0.822 18.270 19.000 0.154 0.000 0.814 71 A HN 0.538 nan 8.150 nan 0.000 0.446 72 R N -1.749 118.830 120.500 0.131 0.000 2.073 72 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 72 R C 1.980 178.312 176.300 0.053 0.000 1.134 72 R CA 1.773 57.931 56.100 0.097 0.000 0.952 72 R CB -0.461 29.923 30.300 0.141 0.000 0.850 72 R HN 0.533 nan 8.270 nan 0.000 0.433 73 F N 1.402 121.319 119.950 -0.054 0.000 2.091 73 F HA -0.220 4.306 4.527 -0.000 0.000 0.299 73 F C 1.737 177.476 175.800 -0.101 0.000 1.103 73 F CA 1.612 59.562 58.000 -0.084 0.000 1.228 73 F CB -0.372 38.608 39.000 -0.033 0.000 0.984 73 F HN -0.006 nan 8.300 nan 0.000 0.477 74 L N -0.100 120.938 121.223 -0.309 0.000 2.079 74 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 74 L C 2.087 178.804 176.870 -0.255 0.000 1.081 74 L CA 1.784 56.395 54.840 -0.381 0.000 0.752 74 L CB -0.859 41.026 42.059 -0.291 0.000 0.896 74 L HN 0.148 nan 8.230 nan 0.000 0.433 75 D N -0.392 119.919 120.400 -0.148 0.000 2.269 75 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 75 D C 1.849 178.126 176.300 -0.038 0.000 0.963 75 D CA 1.004 54.961 54.000 -0.072 0.000 0.864 75 D CB 0.339 41.126 40.800 -0.023 0.000 0.936 75 D HN 0.244 nan 8.370 nan 0.000 0.505 76 V N -2.855 117.017 119.914 -0.070 0.000 3.643 76 V HA 0.229 4.349 4.120 -0.000 0.000 0.280 76 V C 1.827 178.006 176.094 0.142 0.000 1.351 76 V CA 0.248 62.605 62.300 0.095 0.000 1.073 76 V CB 0.095 31.921 31.823 0.005 0.000 0.863 76 V HN 0.004 nan 8.190 nan 0.000 0.436 77 E N 2.591 122.683 120.200 -0.179 0.000 2.130 77 E HA -0.303 4.047 4.350 -0.000 0.000 0.196 77 E C 2.146 178.721 176.600 -0.042 0.000 0.998 77 E CA 2.060 58.304 56.400 -0.259 0.000 0.806 77 E CB -0.111 29.216 29.700 -0.623 0.000 0.738 77 E HN 0.862 nan 8.360 nan 0.000 0.459 78 K N -0.330 120.025 120.400 -0.076 0.000 2.360 78 K HA -0.183 4.136 4.320 -0.000 0.000 0.201 78 K C 1.355 177.869 176.600 -0.144 0.000 1.046 78 K CA 1.384 57.601 56.287 -0.118 0.000 0.945 78 K CB -0.273 32.126 32.500 -0.169 0.000 0.750 78 K HN 0.306 nan 8.250 nan 0.000 0.464 79 H N 0.782 119.873 119.070 0.035 0.000 2.556 79 H HA 0.062 4.618 4.556 -0.000 0.000 0.268 79 H C 0.556 175.771 175.328 -0.188 0.000 0.996 79 H CA 1.103 57.148 56.048 -0.005 0.000 1.157 79 H CB 0.306 30.155 29.762 0.144 0.000 1.355 79 H HN 0.605 nan 8.280 nan 0.000 0.597 80 G N 0.733 109.484 108.800 -0.081 0.000 2.842 80 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.242 80 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.242 80 G C -0.821 173.846 174.900 -0.388 0.000 1.135 80 G CA -0.609 44.373 45.100 -0.196 0.000 1.048 80 G HN 0.140 nan 8.290 nan 0.000 0.530 81 F N 0.311 120.305 119.950 0.073 0.000 2.467 81 F HA 0.549 5.075 4.527 -0.000 0.000 0.336 81 F C 1.639 177.592 175.800 0.254 0.000 1.123 81 F CA -0.057 58.047 58.000 0.173 0.000 0.964 81 F CB 2.008 41.181 39.000 0.288 0.000 1.136 81 F HN 0.071 nan 8.300 nan 0.000 0.447 82 T N 0.743 115.462 114.554 0.275 0.000 2.770 82 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 82 T C 0.318 175.169 174.700 0.250 0.000 1.039 82 T CA 1.079 63.270 62.100 0.153 0.000 1.142 82 T CB -0.042 68.733 68.868 -0.155 0.000 0.868 82 T HN 0.508 nan 8.240 nan 0.000 0.435 83 Q N -0.152 119.782 119.800 0.223 0.000 2.479 83 Q HA 0.301 4.641 4.340 -0.000 0.000 0.276 83 Q C -2.987 173.003 176.000 -0.016 0.000 0.989 83 Q CA -1.865 53.880 55.803 -0.096 0.000 0.864 83 Q CB 3.157 31.962 28.738 0.111 0.000 1.444 83 Q HN 0.080 nan 8.270 nan 0.000 0.388 84 P HA 0.323 nan 4.420 nan 0.000 0.279 84 P C -1.314 176.093 177.300 0.177 0.000 1.252 84 P CA -0.276 62.824 63.100 -0.001 0.000 0.811 84 P CB 1.020 32.666 31.700 -0.089 0.000 1.035 85 W N 3.028 124.365 121.300 0.063 0.000 3.326 85 W HA 0.449 5.109 4.660 -0.000 0.000 0.333 85 W C -1.941 174.659 176.519 0.134 0.000 1.108 85 W CA -1.046 56.325 57.345 0.045 0.000 1.245 85 W CB 0.804 30.306 29.460 0.070 0.000 1.331 85 W HN 0.167 nan 8.180 nan 0.000 0.464 86 I N 6.224 127.082 120.570 0.479 0.000 2.377 86 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 86 I C -0.524 175.893 176.117 0.500 0.000 0.987 86 I CA -0.782 60.782 61.300 0.440 0.000 1.185 86 I CB 1.099 39.333 38.000 0.391 0.000 1.341 86 I HN 0.115 nan 8.210 nan 0.000 0.455 87 F N 3.534 123.667 119.950 0.306 0.000 2.436 87 F HA 0.489 5.016 4.527 -0.000 0.000 0.340 87 F C 0.535 176.520 175.800 0.309 0.000 1.113 87 F CA -0.364 57.820 58.000 0.307 0.000 1.022 87 F CB 2.045 41.154 39.000 0.183 0.000 1.128 87 F HN 0.303 nan 8.300 nan 0.000 0.466 88 T N 1.809 116.469 114.554 0.177 0.000 2.906 88 T HA 0.202 4.552 4.350 -0.000 0.000 0.295 88 T C 0.376 174.783 174.700 -0.488 0.000 1.061 88 T CA -0.829 61.133 62.100 -0.229 0.000 1.000 88 T CB 0.912 69.526 68.868 -0.422 0.000 1.103 88 T HN 0.666 nan 8.240 nan 0.000 0.486 89 N N 1.627 119.802 118.700 -0.874 0.000 2.336 89 N HA 0.061 4.800 4.740 -0.000 0.000 0.189 89 N C 0.961 176.326 175.510 -0.241 0.000 1.113 89 N CA 0.585 53.303 53.050 -0.554 0.000 0.858 89 N CB -0.108 37.908 38.487 -0.784 0.000 0.970 89 N HN 0.690 nan 8.380 nan 0.000 0.471 90 T N -2.226 112.205 114.554 -0.204 0.000 1.878 90 T HA 0.437 4.786 4.350 -0.000 0.000 0.182 90 T C -0.119 174.498 174.700 -0.139 0.000 0.686 90 T CA -0.258 61.744 62.100 -0.164 0.000 1.483 90 T CB 0.838 69.603 68.868 -0.172 0.000 3.294 90 T HN -0.056 nan 8.240 nan 0.000 0.405 91 K N -0.384 119.899 120.400 -0.195 0.000 2.482 91 K HA 0.607 4.927 4.320 -0.000 0.000 0.257 91 K C -1.631 174.875 176.600 -0.156 0.000 0.969 91 K CA -0.739 55.478 56.287 -0.117 0.000 0.842 91 K CB 1.943 34.487 32.500 0.074 0.000 1.359 91 K HN 0.322 nan 8.250 nan 0.000 0.441 92 F N 1.184 121.188 119.950 0.090 0.000 2.385 92 F HA 0.187 4.714 4.527 -0.000 0.000 0.336 92 F C 1.251 177.002 175.800 -0.082 0.000 1.100 92 F CA -0.385 57.628 58.000 0.021 0.000 1.116 92 F CB 1.330 40.267 39.000 -0.105 0.000 1.166 92 F HN 0.479 nan 8.300 nan 0.000 0.511 93 S N 1.462 117.140 115.700 -0.037 0.000 2.580 93 S HA 0.050 4.519 4.470 -0.000 0.000 0.266 93 S C 1.000 175.445 174.600 -0.259 0.000 1.354 93 S CA -0.660 57.263 58.200 -0.461 0.000 1.008 93 S CB 0.748 63.718 63.200 -0.382 0.000 0.898 93 S HN 0.654 nan 8.310 nan 0.000 0.555 94 E N 1.021 121.042 120.200 -0.298 0.000 2.153 94 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 94 E C 1.888 178.419 176.600 -0.114 0.000 0.988 94 E CA 1.092 57.389 56.400 -0.172 0.000 0.811 94 E CB -0.213 29.400 29.700 -0.145 0.000 0.746 94 E HN 0.707 nan 8.360 nan 0.000 0.466 95 E N 0.660 120.792 120.200 -0.113 0.000 2.072 95 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 95 E C 2.058 178.645 176.600 -0.023 0.000 0.985 95 E CA 0.919 57.282 56.400 -0.062 0.000 0.801 95 E CB -0.187 29.470 29.700 -0.070 0.000 0.750 95 E HN 0.193 nan 8.360 nan 0.000 0.452 96 A N 1.819 124.622 122.820 -0.028 0.000 1.902 96 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 96 A C 2.092 179.663 177.584 -0.022 0.000 1.181 96 A CA 1.635 53.685 52.037 0.021 0.000 0.623 96 A CB -0.350 18.708 19.000 0.097 0.000 0.818 96 A HN 0.114 nan 8.150 nan 0.000 0.443 97 K N -0.418 119.935 120.400 -0.079 0.000 2.057 97 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 97 K C 2.239 178.796 176.600 -0.073 0.000 1.049 97 K CA 1.686 57.898 56.287 -0.126 0.000 0.931 97 K CB -0.160 32.238 32.500 -0.170 0.000 0.714 97 K HN 0.511 nan 8.250 nan 0.000 0.440 98 K N 0.283 120.657 120.400 -0.043 0.000 2.026 98 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 98 K C 2.227 178.810 176.600 -0.027 0.000 1.048 98 K CA 1.408 57.677 56.287 -0.031 0.000 0.929 98 K CB -0.240 32.250 32.500 -0.016 0.000 0.713 98 K HN 0.093 nan 8.250 nan 0.000 0.439 99 Y N 0.905 121.137 120.300 -0.113 0.000 2.145 99 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 99 Y C 1.993 177.790 175.900 -0.171 0.000 1.145 99 Y CA 1.708 59.729 58.100 -0.132 0.000 1.148 99 Y CB -0.554 37.838 38.460 -0.114 0.000 0.981 99 Y HN 0.181 nan 8.280 nan 0.000 0.507 100 A N 0.170 122.901 122.820 -0.148 0.000 1.908 100 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 100 A C 2.482 179.895 177.584 -0.285 0.000 1.181 100 A CA 1.865 53.749 52.037 -0.255 0.000 0.627 100 A CB -1.750 17.128 19.000 -0.203 0.000 0.818 100 A HN 0.609 nan 8.150 nan 0.000 0.445 101 G N -1.516 107.160 108.800 -0.206 0.000 2.432 101 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 101 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 101 G C 1.692 176.467 174.900 -0.208 0.000 1.135 101 G CA 1.301 46.297 45.100 -0.174 0.000 0.767 101 G HN 0.634 nan 8.290 nan 0.000 0.550 102 C N 0.486 119.626 119.300 -0.266 0.000 2.507 102 C HA 0.173 4.633 4.460 -0.000 0.000 0.280 102 C C 3.077 177.849 174.990 -0.364 0.000 1.345 102 C CA 1.129 59.986 59.018 -0.269 0.000 1.736 102 C CB -0.793 26.799 27.740 -0.246 0.000 2.060 102 C HN 0.365 nan 8.230 nan 0.000 0.498 103 V N -0.120 119.430 119.914 -0.606 0.000 3.129 103 V HA 0.382 4.502 4.120 -0.000 0.000 0.259 103 V C 1.399 177.245 176.094 -0.412 0.000 1.116 103 V CA 1.624 63.531 62.300 -0.655 0.000 1.127 103 V CB -0.941 30.087 31.823 -1.325 0.000 0.742 103 V HN 1.055 nan 8.190 nan 0.000 0.474 104 G N 0.675 109.273 108.800 -0.337 0.000 2.167 104 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.194 104 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.194 104 G C -0.295 174.460 174.900 -0.241 0.000 1.027 104 G CA 0.015 44.978 45.100 -0.230 0.000 0.717 104 G HN 0.623 nan 8.290 nan 0.000 0.501 105 I N 0.931 121.348 120.570 -0.255 0.000 2.325 105 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 105 I C 0.899 176.872 176.117 -0.240 0.000 1.019 105 I CA -0.566 60.614 61.300 -0.200 0.000 1.302 105 I CB 1.041 38.963 38.000 -0.129 0.000 1.401 105 I HN -0.027 nan 8.210 nan 0.000 0.485 106 K N 6.771 126.999 120.400 -0.286 0.000 2.326 106 K HA 0.501 4.821 4.320 -0.000 0.000 0.275 106 K C -0.860 175.538 176.600 -0.335 0.000 1.018 106 K CA -0.170 55.814 56.287 -0.506 0.000 0.962 106 K CB 0.836 32.664 32.500 -1.119 0.000 0.953 106 K HN 0.472 nan 8.250 nan 0.000 0.475 107 L N 1.768 122.795 121.223 -0.326 0.000 2.408 107 L HA 0.387 4.727 4.340 -0.000 0.000 0.268 107 L C -0.595 176.287 176.870 0.019 0.000 0.986 107 L CA -0.727 53.983 54.840 -0.217 0.000 0.820 107 L CB 2.368 44.084 42.059 -0.573 0.000 1.303 107 L HN 0.587 nan 8.230 nan 0.000 0.411 108 T N 1.495 116.146 114.554 0.161 0.000 2.881 108 T HA 0.590 4.940 4.350 -0.000 0.000 0.291 108 T C 0.130 175.000 174.700 0.283 0.000 0.990 108 T CA -0.510 61.606 62.100 0.027 0.000 0.976 108 T CB 1.876 70.359 68.868 -0.641 0.000 0.970 108 T HN 0.765 nan 8.240 nan 0.000 0.438 109 G N 0.396 109.421 108.800 0.374 0.000 2.753 109 G HA2 0.427 4.387 3.960 -0.000 0.000 0.285 109 G HA3 0.427 4.387 3.960 -0.000 0.000 0.285 109 G C 0.590 175.589 174.900 0.166 0.000 1.344 109 G CA -0.802 44.417 45.100 0.199 0.000 1.050 109 G HN 0.756 nan 8.290 nan 0.000 0.532 110 W N 0.265 121.534 121.300 -0.052 0.000 2.338 110 W HA -0.145 4.515 4.660 -0.000 0.000 0.304 110 W C 1.281 177.817 176.519 0.028 0.000 1.212 110 W CA 1.982 59.309 57.345 -0.030 0.000 1.264 110 W CB 0.104 29.525 29.460 -0.065 0.000 1.142 110 W HN 0.468 nan 8.180 nan 0.000 0.512 111 S N -2.220 113.571 115.700 0.152 0.000 2.941 111 S HA 0.178 4.647 4.470 -0.000 0.000 0.251 111 S C -0.980 173.727 174.600 0.178 0.000 1.029 111 S CA -0.501 57.748 58.200 0.082 0.000 1.062 111 S CB -0.568 62.725 63.200 0.156 0.000 0.977 111 S HN 0.201 nan 8.310 nan 0.000 0.552 112 Y N 1.660 121.982 120.300 0.036 0.000 2.479 112 Y HA 0.614 5.164 4.550 -0.000 0.000 0.338 112 Y C -3.177 172.742 175.900 0.031 0.000 1.055 112 Y CA -1.807 56.329 58.100 0.060 0.000 1.023 112 Y CB 1.969 40.522 38.460 0.155 0.000 1.287 112 Y HN 0.028 nan 8.280 nan 0.000 0.447 113 P HA 0.116 nan 4.420 nan 0.000 0.275 113 P C -1.056 176.061 177.300 -0.305 0.000 1.266 113 P CA -0.256 62.321 63.100 -0.873 0.000 0.793 113 P CB 0.603 31.861 31.700 -0.737 0.000 1.074 114 E N 0.595 120.672 120.200 -0.205 0.000 2.608 114 E HA -0.101 4.249 4.350 -0.000 0.000 0.259 114 E C 0.518 177.054 176.600 -0.106 0.000 0.951 114 E CA 0.743 57.089 56.400 -0.090 0.000 0.945 114 E CB -0.557 29.107 29.700 -0.060 0.000 0.916 114 E HN 0.388 nan 8.360 nan 0.000 0.477 115 K N 1.532 121.886 120.400 -0.076 0.000 3.587 115 K HA -0.285 4.035 4.320 -0.000 0.000 0.294 115 K C 0.109 176.657 176.600 -0.086 0.000 1.279 115 K CA 1.698 57.942 56.287 -0.072 0.000 1.004 115 K CB -0.948 31.516 32.500 -0.060 0.000 1.276 115 K HN 0.553 nan 8.250 nan 0.000 0.459 116 E N 0.201 120.333 120.200 -0.113 0.000 2.810 116 E HA 0.142 4.491 4.350 -0.000 0.000 0.214 116 E C 0.644 177.176 176.600 -0.113 0.000 0.980 116 E CA 0.077 56.408 56.400 -0.115 0.000 1.159 116 E CB 1.226 30.847 29.700 -0.132 0.000 1.047 116 E HN 0.365 nan 8.360 nan 0.000 0.484 117 G N 0.805 109.531 108.800 -0.123 0.000 2.634 117 G HA2 0.123 4.083 3.960 -0.000 0.000 0.255 117 G HA3 0.123 4.083 3.960 -0.000 0.000 0.255 117 G C 0.947 175.727 174.900 -0.199 0.000 1.205 117 G CA -0.490 44.532 45.100 -0.129 0.000 0.884 117 G HN 0.061 nan 8.290 nan 0.000 0.549 118 I N 0.079 120.524 120.570 -0.209 0.000 2.264 118 I HA -0.218 3.951 4.170 -0.000 0.000 0.248 118 I C 2.864 178.615 176.117 -0.610 0.000 1.111 118 I CA 1.869 63.027 61.300 -0.238 0.000 1.382 118 I CB -0.213 37.762 38.000 -0.040 0.000 1.060 118 I HN 0.863 nan 8.210 nan 0.000 0.418 119 E N 1.259 120.782 120.200 -1.127 0.000 2.085 119 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 119 E C 2.143 178.457 176.600 -0.477 0.000 0.994 119 E CA 1.768 57.496 56.400 -1.121 0.000 0.801 119 E CB -0.509 28.490 29.700 -1.169 0.000 0.743 119 E HN 0.338 nan 8.360 nan 0.000 0.453 120 V N 1.769 121.479 119.914 -0.339 0.000 2.323 120 V HA -0.219 3.901 4.120 -0.000 0.000 0.244 120 V C 2.605 178.620 176.094 -0.132 0.000 1.041 120 V CA 1.496 63.686 62.300 -0.184 0.000 1.025 120 V CB -0.569 31.175 31.823 -0.132 0.000 0.656 120 V HN 0.269 nan 8.190 nan 0.000 0.451 121 L N -0.623 120.526 121.223 -0.123 0.000 2.043 121 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 121 L C 2.428 179.259 176.870 -0.064 0.000 1.075 121 L CA 1.668 56.487 54.840 -0.034 0.000 0.752 121 L CB -0.623 41.433 42.059 -0.005 0.000 0.891 121 L HN 0.305 nan 8.230 nan 0.000 0.432 122 L N -0.725 120.416 121.223 -0.138 0.000 2.023 122 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 122 L C 2.496 179.229 176.870 -0.229 0.000 1.073 122 L CA 1.282 56.009 54.840 -0.189 0.000 0.745 122 L CB -0.429 41.546 42.059 -0.140 0.000 0.900 122 L HN 0.195 nan 8.230 nan 0.000 0.435 123 E N -0.086 119.995 120.200 -0.198 0.000 2.152 123 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 123 E C 2.225 178.742 176.600 -0.139 0.000 0.983 123 E CA 1.252 57.546 56.400 -0.176 0.000 0.818 123 E CB -0.001 29.622 29.700 -0.128 0.000 0.758 123 E HN 0.474 nan 8.360 nan 0.000 0.467 124 S N 0.666 116.300 115.700 -0.109 0.000 2.442 124 S HA -0.068 4.402 4.470 -0.000 0.000 0.236 124 S C 1.617 176.167 174.600 -0.082 0.000 1.007 124 S CA 0.778 58.935 58.200 -0.072 0.000 0.965 124 S CB 0.060 63.240 63.200 -0.033 0.000 0.773 124 S HN 0.051 nan 8.310 nan 0.000 0.504 125 K N 0.505 120.830 120.400 -0.125 0.000 2.358 125 K HA 0.260 4.580 4.320 -0.000 0.000 0.200 125 K C 1.024 177.517 176.600 -0.178 0.000 1.030 125 K CA 0.499 56.701 56.287 -0.142 0.000 1.097 125 K CB 0.371 32.769 32.500 -0.170 0.000 0.862 125 K HN 0.515 nan 8.250 nan 0.000 0.534 126 G N 2.544 111.214 108.800 -0.216 0.000 2.272 126 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.280 126 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.280 126 G C -0.111 174.503 174.900 -0.476 0.000 1.067 126 G CA 0.078 45.008 45.100 -0.282 0.000 0.902 126 G HN 0.172 nan 8.290 nan 0.000 0.500 127 L N -0.566 120.317 121.223 -0.568 0.000 2.334 127 L HA 0.635 4.975 4.340 -0.000 0.000 0.277 127 L C -0.008 176.481 176.870 -0.634 0.000 1.075 127 L CA -1.114 53.334 54.840 -0.654 0.000 0.804 127 L CB 1.004 42.466 42.059 -0.996 0.000 1.174 127 L HN 0.154 nan 8.230 nan 0.000 0.438 128 Y N 2.512 122.828 120.300 0.028 0.000 2.332 128 Y HA 0.362 4.912 4.550 -0.000 0.000 0.326 128 Y C -2.222 173.914 175.900 0.394 0.000 0.978 128 Y CA -2.774 55.436 58.100 0.184 0.000 1.205 128 Y CB 1.089 39.627 38.460 0.130 0.000 1.131 128 Y HN 0.397 nan 8.280 nan 0.000 0.462 129 P HA 0.011 nan 4.420 nan 0.000 0.266 129 P C 1.125 178.630 177.300 0.342 0.000 1.195 129 P CA 0.196 63.660 63.100 0.607 0.000 0.768 129 P CB 0.727 32.763 31.700 0.559 0.000 0.838 130 I N 0.430 121.144 120.570 0.240 0.000 2.916 130 I HA -0.157 4.013 4.170 -0.000 0.000 0.267 130 I C 1.367 177.439 176.117 -0.075 0.000 1.263 130 I CA 1.343 62.691 61.300 0.079 0.000 1.471 130 I CB -1.279 36.761 38.000 0.066 0.000 1.089 130 I HN 0.252 nan 8.210 nan 0.000 0.468 131 T N -0.688 113.726 114.554 -0.234 0.000 2.946 131 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 131 T C 1.871 176.519 174.700 -0.088 0.000 1.104 131 T CA 0.857 62.798 62.100 -0.265 0.000 1.114 131 T CB -0.495 68.141 68.868 -0.388 0.000 0.867 131 T HN 0.486 nan 8.240 nan 0.000 0.513 132 I N 0.517 121.087 120.570 -0.000 0.000 2.830 132 I HA 0.214 4.384 4.170 -0.000 0.000 0.263 132 I C 0.589 176.708 176.117 0.002 0.000 1.230 132 I CA 0.320 61.637 61.300 0.028 0.000 1.480 132 I CB -0.411 37.644 38.000 0.093 0.000 1.095 132 I HN 0.310 nan 8.210 nan 0.000 0.455 133 L N 1.361 122.579 121.223 -0.009 0.000 2.436 133 L HA 0.185 4.525 4.340 -0.000 0.000 0.265 133 L C 0.928 177.783 176.870 -0.025 0.000 1.168 133 L CA -0.309 54.523 54.840 -0.013 0.000 0.815 133 L CB 0.260 42.315 42.059 -0.007 0.000 1.109 133 L HN -0.016 nan 8.230 nan 0.000 0.462 134 R N 3.616 124.104 120.500 -0.020 0.000 4.045 134 R HA 0.168 4.508 4.340 -0.000 0.000 0.174 134 R C -0.521 175.765 176.300 -0.023 0.000 1.805 134 R CA 0.131 56.218 56.100 -0.022 0.000 1.368 134 R CB -1.043 29.247 30.300 -0.017 0.000 1.362 134 R HN 0.451 nan 8.270 nan 0.000 0.777 135 I N -2.672 117.879 120.570 -0.031 0.000 2.828 135 I HA 0.450 4.620 4.170 -0.000 0.000 0.302 135 I C -0.452 175.642 176.117 -0.038 0.000 1.101 135 I CA -1.589 59.693 61.300 -0.031 0.000 1.031 135 I CB 2.191 40.172 38.000 -0.031 0.000 1.231 135 I HN 0.034 nan 8.210 nan 0.000 0.427 136 D N 2.903 123.284 120.400 -0.032 0.000 2.411 136 D HA 0.210 4.849 4.640 -0.000 0.000 0.251 136 D C 0.714 176.991 176.300 -0.038 0.000 1.201 136 D CA -0.672 53.308 54.000 -0.033 0.000 0.996 136 D CB 1.025 41.809 40.800 -0.026 0.000 1.101 136 D HN 0.642 nan 8.370 nan 0.000 0.504 137 K N -0.626 119.752 120.400 -0.036 0.000 2.209 137 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 137 K C 1.671 178.252 176.600 -0.033 0.000 1.048 137 K CA 1.365 57.630 56.287 -0.036 0.000 0.940 137 K CB -0.147 32.334 32.500 -0.031 0.000 0.729 137 K HN 0.506 nan 8.250 nan 0.000 0.451 138 E N -0.279 119.903 120.200 -0.031 0.000 2.016 138 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 138 E C 1.749 178.334 176.600 -0.025 0.000 0.985 138 E CA 1.609 57.991 56.400 -0.030 0.000 0.802 138 E CB -0.392 29.291 29.700 -0.027 0.000 0.762 138 E HN 0.035 nan 8.360 nan 0.000 0.448 139 V N 1.529 121.430 119.914 -0.022 0.000 2.252 139 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 139 V C 2.631 178.715 176.094 -0.016 0.000 1.056 139 V CA 2.081 64.370 62.300 -0.017 0.000 1.022 139 V CB -0.752 31.060 31.823 -0.017 0.000 0.641 139 V HN 0.359 nan 8.190 nan 0.000 0.445 140 L N -0.141 121.067 121.223 -0.026 0.000 1.990 140 L HA -0.275 4.065 4.340 -0.000 0.000 0.213 140 L C 2.465 179.340 176.870 0.008 0.000 1.072 140 L CA 2.236 57.058 54.840 -0.029 0.000 0.755 140 L CB -0.532 41.487 42.059 -0.066 0.000 0.889 140 L HN 0.381 nan 8.230 nan 0.000 0.432 141 D N -0.438 119.966 120.400 0.006 0.000 2.117 141 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 141 D C 2.066 178.375 176.300 0.015 0.000 0.987 141 D CA 1.286 55.298 54.000 0.020 0.000 0.829 141 D CB -0.092 40.681 40.800 -0.045 0.000 0.961 141 D HN 0.462 nan 8.370 nan 0.000 0.460 142 E N 0.419 120.616 120.200 -0.006 0.000 2.049 142 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 142 E C 2.405 179.011 176.600 0.010 0.000 1.007 142 E CA 0.745 57.143 56.400 -0.003 0.000 0.809 142 E CB -0.172 29.524 29.700 -0.007 0.000 0.749 142 E HN 0.260 nan 8.360 nan 0.000 0.450 143 L N 0.438 121.669 121.223 0.013 0.000 1.989 143 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 143 L C 2.548 179.426 176.870 0.013 0.000 1.071 143 L CA 0.940 55.791 54.840 0.018 0.000 0.749 143 L CB -0.688 41.384 42.059 0.022 0.000 0.890 143 L HN 0.073 nan 8.230 nan 0.000 0.431 144 V N -0.048 119.880 119.914 0.024 0.000 2.287 144 V HA -0.297 3.822 4.120 -0.000 0.000 0.248 144 V C 2.642 178.666 176.094 -0.117 0.000 1.053 144 V CA 1.826 64.093 62.300 -0.055 0.000 1.027 144 V CB -0.758 31.053 31.823 -0.020 0.000 0.646 144 V HN 0.430 nan 8.190 nan 0.000 0.447 145 R N 0.557 121.081 120.500 0.040 0.000 2.117 145 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 145 R C 2.143 178.462 176.300 0.033 0.000 1.143 145 R CA 1.576 57.721 56.100 0.075 0.000 0.968 145 R CB -0.620 29.719 30.300 0.065 0.000 0.863 145 R HN 0.542 nan 8.270 nan 0.000 0.444 146 A N 0.212 123.041 122.820 0.014 0.000 2.235 146 A HA 0.203 4.523 4.320 -0.000 0.000 0.208 146 A C 1.404 178.995 177.584 0.012 0.000 1.172 146 A CA 0.747 52.795 52.037 0.017 0.000 0.786 146 A CB -0.148 18.861 19.000 0.016 0.000 0.804 146 A HN 0.483 nan 8.150 nan 0.000 0.479 147 G N -1.077 107.717 108.800 -0.010 0.000 2.136 147 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 147 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 147 G C -0.014 174.865 174.900 -0.035 0.000 0.989 147 G CA 0.232 45.325 45.100 -0.011 0.000 0.682 147 G HN 0.497 nan 8.290 nan 0.000 0.522 148 L N 1.005 122.211 121.223 -0.029 0.000 2.268 148 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 148 L C 1.623 178.474 176.870 -0.032 0.000 1.064 148 L CA -0.298 54.537 54.840 -0.009 0.000 0.824 148 L CB 1.172 43.245 42.059 0.024 0.000 1.202 148 L HN 0.264 nan 8.230 nan 0.000 0.433 149 V N -0.813 119.017 119.914 -0.140 0.000 3.572 149 V HA 0.352 4.472 4.120 -0.000 0.000 0.260 149 V C 0.434 176.383 176.094 -0.242 0.000 1.324 149 V CA 0.068 62.222 62.300 -0.244 0.000 1.068 149 V CB -0.133 31.275 31.823 -0.692 0.000 0.837 149 V HN 0.356 nan 8.190 nan 0.000 0.450 150 F N -1.335 118.714 119.950 0.165 0.000 2.556 150 F HA 0.527 5.053 4.527 -0.000 0.000 0.327 150 F C 1.624 177.513 175.800 0.149 0.000 1.059 150 F CA -0.636 57.466 58.000 0.170 0.000 0.953 150 F CB 1.557 40.633 39.000 0.127 0.000 1.227 150 F HN -0.155 nan 8.300 nan 0.000 0.478 151 C N 0.861 120.394 119.300 0.388 0.000 2.401 151 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 151 C C 2.911 178.020 174.990 0.198 0.000 1.233 151 C CA 1.487 60.648 59.018 0.238 0.000 1.753 151 C CB -1.240 26.624 27.740 0.206 0.000 2.029 151 C HN 0.893 nan 8.230 nan 0.000 0.478 152 R N 1.291 121.931 120.500 0.234 0.000 2.127 152 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 152 R C 1.277 177.666 176.300 0.149 0.000 1.134 152 R CA 2.240 58.441 56.100 0.169 0.000 0.975 152 R CB -0.723 29.669 30.300 0.153 0.000 0.865 152 R HN 0.438 nan 8.270 nan 0.000 0.447 153 D N 0.905 121.414 120.400 0.183 0.000 2.144 153 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 153 D C 2.121 178.475 176.300 0.091 0.000 0.978 153 D CA 1.138 55.216 54.000 0.130 0.000 0.833 153 D CB -0.089 40.784 40.800 0.121 0.000 0.961 153 D HN 0.133 nan 8.370 nan 0.000 0.470 154 V N 0.909 120.879 119.914 0.093 0.000 2.295 154 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 154 V C 2.693 178.821 176.094 0.056 0.000 1.049 154 V CA 1.055 63.394 62.300 0.066 0.000 1.024 154 V CB -0.466 31.396 31.823 0.064 0.000 0.648 154 V HN 0.053 nan 8.190 nan 0.000 0.447 155 V N 1.013 120.965 119.914 0.063 0.000 2.295 155 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 155 V C 2.589 178.711 176.094 0.046 0.000 1.049 155 V CA 2.360 64.690 62.300 0.050 0.000 1.024 155 V CB -0.748 31.108 31.823 0.054 0.000 0.648 155 V HN 0.760 nan 8.190 nan 0.000 0.447 156 S N 0.258 115.991 115.700 0.055 0.000 2.496 156 S HA 0.109 4.578 4.470 -0.000 0.000 0.224 156 S C 1.941 176.565 174.600 0.040 0.000 0.996 156 S CA 0.819 59.047 58.200 0.047 0.000 0.927 156 S CB -0.042 63.190 63.200 0.053 0.000 0.774 156 S HN 0.511 nan 8.310 nan 0.000 0.524 157 A N 1.939 124.784 122.820 0.042 0.000 1.873 157 A HA 0.491 4.811 4.320 -0.000 0.000 0.215 157 A C 1.545 179.146 177.584 0.027 0.000 1.186 157 A CA 0.865 52.922 52.037 0.034 0.000 0.616 157 A CB -1.383 17.638 19.000 0.034 0.000 0.823 157 A HN 1.743 nan 8.150 nan 0.000 0.442 158 G N -0.930 107.886 108.800 0.027 0.000 2.692 158 G HA2 0.024 3.984 3.960 -0.000 0.000 0.686 158 G HA3 0.024 3.984 3.960 -0.000 0.000 0.686 158 G C 0.068 174.979 174.900 0.018 0.000 1.243 158 G CA 0.631 45.744 45.100 0.022 0.000 0.782 158 G HN 1.032 nan 8.290 nan 0.000 0.625 159 E N 0.240 120.449 120.200 0.015 0.000 2.153 159 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 159 E C 1.848 178.454 176.600 0.011 0.000 0.988 159 E CA 2.027 58.434 56.400 0.012 0.000 0.811 159 E CB -0.104 29.602 29.700 0.010 0.000 0.746 159 E HN 0.774 nan 8.360 nan 0.000 0.466 160 E N 0.458 120.664 120.200 0.011 0.000 2.058 160 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 160 E C 1.872 178.479 176.600 0.010 0.000 0.997 160 E CA 1.568 57.974 56.400 0.010 0.000 0.801 160 E CB -0.031 29.675 29.700 0.010 0.000 0.746 160 E HN 0.177 nan 8.360 nan 0.000 0.450 161 K N 0.463 120.871 120.400 0.013 0.000 2.097 161 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 161 K C 1.946 178.553 176.600 0.012 0.000 1.050 161 K CA 0.904 57.199 56.287 0.013 0.000 0.938 161 K CB -0.161 32.349 32.500 0.017 0.000 0.718 161 K HN 0.143 nan 8.250 nan 0.000 0.442 162 L N 0.119 121.349 121.223 0.013 0.000 2.131 162 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 162 L C 2.428 179.302 176.870 0.007 0.000 1.092 162 L CA 1.157 56.003 54.840 0.011 0.000 0.759 162 L CB -0.356 41.710 42.059 0.012 0.000 0.903 162 L HN 0.166 nan 8.230 nan 0.000 0.435 163 R N 0.179 120.683 120.500 0.007 0.000 2.075 163 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 163 R C 2.171 178.473 176.300 0.004 0.000 1.126 163 R CA 1.288 57.391 56.100 0.004 0.000 0.963 163 R CB -0.244 30.059 30.300 0.004 0.000 0.858 163 R HN 0.416 nan 8.270 nan 0.000 0.435 164 E N 0.885 121.088 120.200 0.005 0.000 2.070 164 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 164 E C 1.922 178.524 176.600 0.003 0.000 1.004 164 E CA 1.624 58.027 56.400 0.005 0.000 0.805 164 E CB -0.215 29.489 29.700 0.007 0.000 0.744 164 E HN 0.479 nan 8.360 nan 0.000 0.451 165 I N -3.721 116.852 120.570 0.004 0.000 3.444 165 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 165 I C 1.321 177.437 176.117 -0.001 0.000 1.302 165 I CA 0.924 62.225 61.300 0.003 0.000 1.368 165 I CB 0.145 38.148 38.000 0.006 0.000 1.048 165 I HN 0.192 nan 8.210 nan 0.000 0.487 166 G N 1.128 109.927 108.800 -0.001 0.000 2.273 166 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.162 166 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.162 166 G C -0.207 174.691 174.900 -0.004 0.000 1.006 166 G CA -0.561 44.536 45.100 -0.004 0.000 0.704 166 G HN 0.181 nan 8.290 nan 0.000 0.487 167 L N 2.776 123.998 121.223 -0.002 0.000 2.397 167 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 167 L C 1.528 178.397 176.870 -0.002 0.000 1.148 167 L CA 0.435 55.274 54.840 -0.002 0.000 0.825 167 L CB 1.313 43.372 42.059 0.000 0.000 1.117 167 L HN 0.480 nan 8.230 nan 0.000 0.456 168 S N 2.059 117.757 115.700 -0.003 0.000 2.576 168 S HA 0.220 4.690 4.470 -0.000 0.000 0.272 168 S C 1.399 175.999 174.600 -0.001 0.000 1.352 168 S CA -0.100 58.099 58.200 -0.002 0.000 1.021 168 S CB 0.761 63.959 63.200 -0.003 0.000 0.887 168 S HN 0.755 nan 8.310 nan 0.000 0.542 169 A N 2.284 125.104 122.820 -0.000 0.000 1.917 169 A HA -0.167 4.152 4.320 -0.000 0.000 0.219 169 A C 2.234 179.819 177.584 0.001 0.000 1.182 169 A CA 2.037 54.075 52.037 0.001 0.000 0.633 169 A CB -1.008 17.993 19.000 0.001 0.000 0.819 169 A HN 0.968 nan 8.150 nan 0.000 0.448 170 K N -0.632 119.767 120.400 -0.000 0.000 2.026 170 K HA -0.201 4.118 4.320 -0.000 0.000 0.208 170 K C 2.189 178.789 176.600 -0.001 0.000 1.048 170 K CA 1.808 58.094 56.287 -0.001 0.000 0.929 170 K CB -0.134 32.364 32.500 -0.002 0.000 0.713 170 K HN 0.280 nan 8.250 nan 0.000 0.439 171 K N 0.697 121.096 120.400 -0.002 0.000 2.097 171 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 171 K C 1.704 178.304 176.600 -0.000 0.000 1.049 171 K CA 1.512 57.797 56.287 -0.002 0.000 0.933 171 K CB -0.402 32.096 32.500 -0.004 0.000 0.717 171 K HN 0.241 nan 8.250 nan 0.000 0.442 172 A N 1.005 123.826 122.820 0.001 0.000 1.883 172 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 172 A C 2.139 179.726 177.584 0.005 0.000 1.186 172 A CA 1.802 53.841 52.037 0.004 0.000 0.624 172 A CB -0.529 18.474 19.000 0.005 0.000 0.822 172 A HN 0.369 nan 8.150 nan 0.000 0.444 173 R N -0.454 120.048 120.500 0.004 0.000 2.091 173 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 173 R C 2.154 178.455 176.300 0.002 0.000 1.136 173 R CA 1.675 57.778 56.100 0.003 0.000 0.959 173 R CB -0.358 29.943 30.300 0.002 0.000 0.856 173 R HN 0.696 nan 8.270 nan 0.000 0.437 174 E N 0.069 120.270 120.200 0.000 0.000 2.072 174 E HA -0.141 4.208 4.350 -0.000 0.000 0.191 174 E C 2.055 178.655 176.600 -0.001 0.000 0.985 174 E CA 1.261 57.660 56.400 -0.002 0.000 0.801 174 E CB 0.054 29.752 29.700 -0.004 0.000 0.750 174 E HN 0.079 nan 8.360 nan 0.000 0.452 175 V N 1.252 121.167 119.914 0.001 0.000 2.358 175 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 175 V C 2.200 178.300 176.094 0.009 0.000 1.047 175 V CA 1.415 63.718 62.300 0.004 0.000 1.035 175 V CB -0.341 31.486 31.823 0.006 0.000 0.658 175 V HN 0.262 nan 8.190 nan 0.000 0.452 176 I N 0.510 121.087 120.570 0.011 0.000 2.163 176 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 176 I C 2.660 178.783 176.117 0.008 0.000 1.085 176 I CA 1.612 62.920 61.300 0.014 0.000 1.347 176 I CB -0.558 37.451 38.000 0.014 0.000 1.044 176 I HN 0.290 nan 8.210 nan 0.000 0.408 177 A N 0.163 122.985 122.820 0.003 0.000 1.933 177 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 177 A C 2.218 179.798 177.584 -0.008 0.000 1.175 177 A CA 1.689 53.725 52.037 -0.002 0.000 0.628 177 A CB -0.562 18.436 19.000 -0.003 0.000 0.814 177 A HN 0.454 nan 8.150 nan 0.000 0.444 178 E N -0.404 119.792 120.200 -0.007 0.000 2.072 178 E HA -0.098 4.251 4.350 -0.000 0.000 0.191 178 E C 2.338 178.926 176.600 -0.020 0.000 0.985 178 E CA 0.882 57.273 56.400 -0.014 0.000 0.801 178 E CB -0.250 29.443 29.700 -0.011 0.000 0.750 178 E HN 0.627 nan 8.360 nan 0.000 0.452 179 A N 1.649 124.466 122.820 -0.004 0.000 1.898 179 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 179 A C 1.958 179.534 177.584 -0.014 0.000 1.181 179 A CA 1.310 53.349 52.037 0.004 0.000 0.620 179 A CB -0.244 18.778 19.000 0.037 0.000 0.819 179 A HN 0.031 nan 8.150 nan 0.000 0.442 180 K N -0.361 120.035 120.400 -0.007 0.000 2.063 180 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 180 K C 2.198 178.776 176.600 -0.036 0.000 1.048 180 K CA 1.732 58.012 56.287 -0.011 0.000 0.928 180 K CB -0.141 32.357 32.500 -0.003 0.000 0.713 180 K HN 0.504 nan 8.250 nan 0.000 0.442 181 K N 0.938 121.313 120.400 -0.042 0.000 2.057 181 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 181 K C 1.922 178.461 176.600 -0.102 0.000 1.049 181 K CA 0.996 57.250 56.287 -0.055 0.000 0.931 181 K CB 0.080 32.555 32.500 -0.042 0.000 0.714 181 K HN -0.090 nan 8.250 nan 0.000 0.440 182 V N 1.514 121.343 119.914 -0.141 0.000 2.295 182 V HA -0.267 3.852 4.120 -0.000 0.000 0.246 182 V C 2.239 178.074 176.094 -0.430 0.000 1.049 182 V CA 1.883 64.012 62.300 -0.285 0.000 1.024 182 V CB -0.334 31.314 31.823 -0.290 0.000 0.648 182 V HN 0.331 nan 8.190 nan 0.000 0.447 183 I N 0.682 121.082 120.570 -0.284 0.000 2.394 183 I HA -0.126 4.044 4.170 -0.000 0.000 0.251 183 I C 2.271 178.342 176.117 -0.077 0.000 1.136 183 I CA 1.645 62.842 61.300 -0.172 0.000 1.425 183 I CB -0.583 37.416 38.000 -0.001 0.000 1.079 183 I HN 0.415 nan 8.210 nan 0.000 0.425 184 G N -0.332 108.427 108.800 -0.069 0.000 3.042 184 G HA2 0.087 4.047 3.960 -0.000 0.000 0.212 184 G HA3 0.087 4.047 3.960 -0.000 0.000 0.212 184 G C 1.238 176.118 174.900 -0.034 0.000 1.166 184 G CA 0.446 45.528 45.100 -0.030 0.000 0.767 184 G HN 0.476 nan 8.290 nan 0.000 0.546 185 G N 0.641 109.399 108.800 -0.070 0.000 3.575 185 G HA2 0.360 4.320 3.960 -0.000 0.000 0.273 185 G HA3 0.360 4.320 3.960 -0.000 0.000 0.273 185 G C 0.811 175.692 174.900 -0.032 0.000 1.053 185 G CA 0.589 45.657 45.100 -0.052 0.000 0.803 185 G HN 0.507 nan 8.290 nan 0.000 0.528 186 S N 0.000 115.697 115.700 -0.004 0.000 2.498 186 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 186 S CA 0.000 58.238 58.200 0.063 0.000 1.107 186 S CB 0.000 63.303 63.200 0.172 0.000 0.593 186 S HN 0.000 nan 8.310 nan 0.000 0.517