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 2wsr_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV APRFVMIAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD GXXXXXXXLA SLKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQETHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.009 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.208 63.200 0.014 0.000 0.593 3 K N 2.091 122.499 120.400 0.013 0.000 2.382 3 K HA 0.302 4.607 4.320 -0.023 0.000 0.275 3 K C -1.941 174.685 176.600 0.044 0.000 1.009 3 K CA -1.026 55.273 56.287 0.020 0.000 0.970 3 K CB -0.013 32.498 32.500 0.019 0.000 0.934 3 K HN 0.338 nan 8.250 nan 0.000 0.479 4 P HA -0.050 nan 4.420 nan 0.000 0.277 4 P C -0.901 176.447 177.300 0.081 0.000 1.276 4 P CA -0.480 62.655 63.100 0.058 0.000 0.788 4 P CB 0.432 32.165 31.700 0.055 0.000 1.114 5 Q N 1.074 120.921 119.800 0.078 0.000 2.247 5 Q HA 0.068 4.394 4.340 -0.023 0.000 0.288 5 Q C -1.855 174.201 176.000 0.093 0.000 1.079 5 Q CA -1.234 54.619 55.803 0.082 0.000 0.932 5 Q CB 0.010 28.789 28.738 0.069 0.000 1.133 5 Q HN 0.242 nan 8.270 nan 0.000 0.377 6 P HA 0.165 nan 4.420 nan 0.000 0.274 6 P C -0.701 176.612 177.300 0.022 0.000 1.246 6 P CA 0.143 63.303 63.100 0.100 0.000 0.795 6 P CB 0.818 32.586 31.700 0.112 0.000 1.006 7 I N 0.314 120.887 120.570 0.005 0.000 2.545 7 I HA 0.530 4.686 4.170 -0.023 0.000 0.292 7 I C -0.289 175.794 176.117 -0.058 0.000 1.040 7 I CA -0.979 60.293 61.300 -0.046 0.000 1.068 7 I CB 2.171 40.179 38.000 0.013 0.000 1.251 7 I HN 0.291 nan 8.210 nan 0.000 0.424 8 A N 4.989 127.737 122.820 -0.120 0.000 2.310 8 A HA 0.878 5.184 4.320 -0.023 0.000 0.304 8 A C -0.625 176.976 177.584 0.029 0.000 1.231 8 A CA -0.473 51.532 52.037 -0.054 0.000 0.799 8 A CB 1.012 19.858 19.000 -0.257 0.000 1.162 8 A HN 0.753 nan 8.150 nan 0.000 0.486 9 A N 1.980 124.882 122.820 0.136 0.000 2.331 9 A HA 0.794 5.100 4.320 -0.023 0.000 0.320 9 A C 0.120 177.749 177.584 0.074 0.000 1.138 9 A CA 0.015 52.077 52.037 0.043 0.000 0.790 9 A CB 1.018 20.005 19.000 -0.022 0.000 1.206 9 A HN 2.029 nan 8.150 nan 0.000 0.470 10 A N 2.802 125.498 122.820 -0.206 0.000 2.249 10 A HA 0.581 4.887 4.320 -0.023 0.000 0.314 10 A C -0.206 177.167 177.584 -0.351 0.000 1.290 10 A CA -0.582 51.196 52.037 -0.432 0.000 0.893 10 A CB 0.035 18.470 19.000 -0.941 0.000 1.165 10 A HN 0.721 nan 8.150 nan 0.000 0.530 11 N N 2.901 121.517 118.700 -0.141 0.000 2.501 11 N HA 0.177 4.903 4.740 -0.023 0.000 0.245 11 N C -0.045 175.522 175.510 0.094 0.000 0.974 11 N CA -0.664 52.340 53.050 -0.078 0.000 0.941 11 N CB 0.314 38.783 38.487 -0.030 0.000 1.122 11 N HN 0.680 nan 8.380 nan 0.000 0.507 12 W N 3.613 124.870 121.300 -0.072 0.000 2.937 12 W HA 0.136 4.791 4.660 -0.008 0.000 0.245 12 W C 1.191 177.683 176.519 -0.045 0.000 1.306 12 W CA -0.384 56.925 57.345 -0.060 0.000 1.470 12 W CB -0.604 28.821 29.460 -0.059 0.000 1.132 12 W HN 0.561 nan 8.180 nan 0.000 0.675 13 K N -0.801 119.688 120.400 0.148 0.000 1.956 13 K HA -0.345 3.961 4.320 -0.023 0.000 0.109 13 K C 0.904 177.552 176.600 0.081 0.000 1.240 13 K CA 2.128 58.464 56.287 0.082 0.000 0.472 13 K CB -1.577 30.964 32.500 0.069 0.000 0.548 13 K HN 0.021 nan 8.250 nan 0.000 0.964 14 C N 1.811 121.147 119.300 0.060 0.000 2.693 14 C HA 0.177 4.623 4.460 -0.023 0.000 0.286 14 C C 0.424 175.427 174.990 0.022 0.000 1.277 14 C CA -0.739 58.307 59.018 0.046 0.000 1.705 14 C CB -1.551 26.213 27.740 0.040 0.000 1.879 14 C HN 0.286 nan 8.230 nan 0.000 0.607 15 N N 1.445 120.153 118.700 0.013 0.000 2.513 15 N HA 0.478 5.203 4.740 -0.023 0.000 0.274 15 N C 0.341 175.778 175.510 -0.122 0.000 1.189 15 N CA 1.147 54.169 53.050 -0.047 0.000 0.975 15 N CB 1.115 39.569 38.487 -0.055 0.000 1.157 15 N HN 0.517 nan 8.380 nan 0.000 0.465 16 G N 0.042 108.753 108.800 -0.147 0.000 2.692 16 G HA2 -0.155 3.791 3.960 -0.023 0.000 0.686 16 G HA3 -0.155 3.791 3.960 -0.023 0.000 0.686 16 G C -0.330 174.481 174.900 -0.149 0.000 1.243 16 G CA -0.325 44.649 45.100 -0.210 0.000 0.782 16 G HN 0.722 nan 8.290 nan 0.000 0.625 17 S N 0.075 115.688 115.700 -0.144 0.000 2.713 17 S HA 0.588 5.044 4.470 -0.023 0.000 0.283 17 S C 1.327 175.862 174.600 -0.108 0.000 1.161 17 S CA 0.468 58.609 58.200 -0.099 0.000 0.999 17 S CB 1.952 65.104 63.200 -0.081 0.000 1.039 17 S HN 1.139 nan 8.310 nan 0.000 0.548 18 Q N 0.031 119.791 119.800 -0.067 0.000 2.135 18 Q HA -0.230 4.096 4.340 -0.023 0.000 0.204 18 Q C 2.232 178.187 176.000 -0.075 0.000 0.981 18 Q CA 1.802 57.572 55.803 -0.055 0.000 0.856 18 Q CB -0.234 28.491 28.738 -0.020 0.000 0.902 18 Q HN 0.889 nan 8.270 nan 0.000 0.425 19 Q N -0.229 119.526 119.800 -0.076 0.000 2.046 19 Q HA -0.179 4.147 4.340 -0.023 0.000 0.200 19 Q C 2.118 178.047 176.000 -0.118 0.000 0.975 19 Q CA 1.957 57.711 55.803 -0.081 0.000 0.836 19 Q CB -0.128 28.571 28.738 -0.065 0.000 0.896 19 Q HN 0.496 nan 8.270 nan 0.000 0.428 20 S N 0.309 115.921 115.700 -0.145 0.000 2.368 20 S HA -0.129 4.327 4.470 -0.023 0.000 0.224 20 S C 2.018 176.451 174.600 -0.279 0.000 1.029 20 S CA 1.083 59.169 58.200 -0.190 0.000 0.988 20 S CB -0.665 62.422 63.200 -0.189 0.000 0.838 20 S HN 0.462 nan 8.310 nan 0.000 0.462 21 L N 2.348 123.370 121.223 -0.335 0.000 2.083 21 L HA -0.081 4.245 4.340 -0.023 0.000 0.209 21 L C 3.163 179.865 176.870 -0.279 0.000 1.083 21 L CA 1.416 55.966 54.840 -0.483 0.000 0.752 21 L CB -0.962 40.791 42.059 -0.511 0.000 0.899 21 L HN 0.605 nan 8.230 nan 0.000 0.433 22 S N -0.602 114.998 115.700 -0.167 0.000 2.402 22 S HA -0.184 4.272 4.470 -0.023 0.000 0.229 22 S C 1.699 176.216 174.600 -0.138 0.000 1.021 22 S CA 0.973 59.109 58.200 -0.107 0.000 0.974 22 S CB -0.297 62.863 63.200 -0.067 0.000 0.800 22 S HN 0.469 nan 8.310 nan 0.000 0.484 23 E N 1.312 121.415 120.200 -0.162 0.000 2.077 23 E HA -0.042 4.293 4.350 -0.023 0.000 0.193 23 E C 2.077 178.535 176.600 -0.237 0.000 0.989 23 E CA 1.345 57.647 56.400 -0.162 0.000 0.800 23 E CB -0.400 29.216 29.700 -0.140 0.000 0.746 23 E HN 0.514 nan 8.360 nan 0.000 0.452 24 L N 0.628 121.649 121.223 -0.337 0.000 2.046 24 L HA -0.197 4.129 4.340 -0.023 0.000 0.208 24 L C 2.435 178.803 176.870 -0.837 0.000 1.077 24 L CA 0.949 55.440 54.840 -0.583 0.000 0.747 24 L CB -0.378 41.336 42.059 -0.576 0.000 0.896 24 L HN 0.160 nan 8.230 nan 0.000 0.432 25 I N -0.080 120.223 120.570 -0.446 0.000 2.163 25 I HA -0.331 3.825 4.170 -0.023 0.000 0.243 25 I C 2.115 178.112 176.117 -0.200 0.000 1.085 25 I CA 1.333 62.479 61.300 -0.257 0.000 1.347 25 I CB -0.490 37.490 38.000 -0.033 0.000 1.044 25 I HN 0.286 nan 8.210 nan 0.000 0.408 26 D N 0.690 120.994 120.400 -0.161 0.000 2.117 26 D HA -0.179 4.447 4.640 -0.023 0.000 0.197 26 D C 2.021 178.280 176.300 -0.068 0.000 0.987 26 D CA 1.085 55.032 54.000 -0.090 0.000 0.829 26 D CB -0.436 40.321 40.800 -0.072 0.000 0.961 26 D HN 0.185 nan 8.370 nan 0.000 0.460 27 L N 0.429 121.580 121.223 -0.121 0.000 1.990 27 L HA -0.201 4.125 4.340 -0.023 0.000 0.213 27 L C 2.060 179.008 176.870 0.129 0.000 1.072 27 L CA 1.644 56.469 54.840 -0.025 0.000 0.755 27 L CB -0.762 41.264 42.059 -0.055 0.000 0.889 27 L HN -0.124 nan 8.230 nan 0.000 0.432 28 F N 0.348 120.278 119.950 -0.034 0.000 2.095 28 F HA -0.206 4.311 4.527 -0.016 0.000 0.298 28 F C 2.484 178.199 175.800 -0.142 0.000 1.104 28 F CA 1.237 59.136 58.000 -0.167 0.000 1.232 28 F CB -1.828 36.869 39.000 -0.506 0.000 0.987 28 F HN 0.250 nan 8.300 nan 0.000 0.475 29 N N 0.143 118.888 118.700 0.075 0.000 2.137 29 N HA -0.154 4.572 4.740 -0.023 0.000 0.190 29 N C 1.848 177.441 175.510 0.138 0.000 1.017 29 N CA 1.579 54.685 53.050 0.093 0.000 0.859 29 N CB -0.671 37.828 38.487 0.021 0.000 1.002 29 N HN 0.171 nan 8.380 nan 0.000 0.428 30 S N -0.604 115.164 115.700 0.114 0.000 2.489 30 S HA 0.028 4.484 4.470 -0.023 0.000 0.228 30 S C 0.671 175.354 174.600 0.138 0.000 0.995 30 S CA 0.341 58.600 58.200 0.098 0.000 0.934 30 S CB 0.022 63.261 63.200 0.065 0.000 0.771 30 S HN 0.251 nan 8.310 nan 0.000 0.522 31 T N 3.249 117.925 114.554 0.203 0.000 2.814 31 T HA 0.207 4.542 4.350 -0.023 0.000 0.297 31 T C 0.116 174.969 174.700 0.255 0.000 0.956 31 T CA 0.019 62.238 62.100 0.199 0.000 1.123 31 T CB 0.805 69.788 68.868 0.191 0.000 0.902 31 T HN 0.013 nan 8.240 nan 0.000 0.528 32 S N 3.456 119.259 115.700 0.171 0.000 2.474 32 S HA 0.357 4.813 4.470 -0.023 0.000 0.276 32 S C 0.188 174.875 174.600 0.145 0.000 1.227 32 S CA -0.544 57.751 58.200 0.159 0.000 1.050 32 S CB -0.076 63.180 63.200 0.094 0.000 0.939 32 S HN 0.489 nan 8.310 nan 0.000 0.490 33 I N 3.859 124.527 120.570 0.163 0.000 2.382 33 I HA 0.306 4.462 4.170 -0.023 0.000 0.286 33 I C 0.575 176.716 176.117 0.040 0.000 1.002 33 I CA -0.501 60.837 61.300 0.062 0.000 1.135 33 I CB 1.400 39.382 38.000 -0.030 0.000 1.288 33 I HN 0.519 nan 8.210 nan 0.000 0.448 34 N N 3.977 122.721 118.700 0.073 0.000 2.373 34 N HA -0.000 4.726 4.740 -0.023 0.000 0.181 34 N C 0.337 175.911 175.510 0.107 0.000 1.082 34 N CA 0.458 53.560 53.050 0.087 0.000 0.885 34 N CB 0.181 38.724 38.487 0.095 0.000 0.977 34 N HN 0.646 nan 8.380 nan 0.000 0.462 35 H N -0.914 118.153 119.070 -0.005 0.000 2.693 35 H HA 0.346 4.888 4.556 -0.023 0.000 0.348 35 H C -1.008 174.312 175.328 -0.015 0.000 1.222 35 H CA -0.602 55.439 56.048 -0.013 0.000 1.270 35 H CB 0.672 30.416 29.762 -0.030 0.000 1.798 35 H HN -0.241 nan 8.280 nan 0.000 0.592 36 D N 0.756 121.170 120.400 0.023 0.000 2.338 36 D HA 0.317 4.943 4.640 -0.023 0.000 0.255 36 D C -0.939 175.309 176.300 -0.086 0.000 1.237 36 D CA -0.002 53.976 54.000 -0.036 0.000 0.883 36 D CB 0.052 40.873 40.800 0.036 0.000 1.087 36 D HN 0.422 nan 8.370 nan 0.000 0.485 37 V N 3.666 123.457 119.914 -0.206 0.000 3.000 37 V HA 0.355 4.461 4.120 -0.023 0.000 0.300 37 V C -1.689 174.276 176.094 -0.214 0.000 1.251 37 V CA -0.792 61.382 62.300 -0.209 0.000 0.972 37 V CB 2.208 33.821 31.823 -0.351 0.000 1.065 37 V HN 0.502 nan 8.190 nan 0.000 0.431 38 Q N 4.768 124.461 119.800 -0.179 0.000 2.331 38 Q HA 0.544 4.870 4.340 -0.023 0.000 0.257 38 Q C -0.913 174.850 176.000 -0.396 0.000 0.957 38 Q CA -0.044 55.613 55.803 -0.242 0.000 0.923 38 Q CB 0.937 29.594 28.738 -0.135 0.000 1.212 38 Q HN 0.899 nan 8.270 nan 0.000 0.443 39 C N 3.395 122.338 119.300 -0.594 0.000 2.365 39 C HA 0.817 5.263 4.460 -0.023 0.000 0.351 39 C C -0.411 174.141 174.990 -0.730 0.000 1.240 39 C CA -0.758 57.767 59.018 -0.821 0.000 2.062 39 C CB 0.603 27.327 27.740 -1.694 0.000 2.387 39 C HN 0.669 nan 8.230 nan 0.000 0.537 40 V N 3.293 122.881 119.914 -0.542 0.000 2.760 40 V HA 0.570 4.676 4.120 -0.023 0.000 0.309 40 V C -0.636 175.249 176.094 -0.347 0.000 1.077 40 V CA -0.436 61.571 62.300 -0.487 0.000 0.910 40 V CB 1.910 33.394 31.823 -0.565 0.000 1.008 40 V HN 0.671 nan 8.190 nan 0.000 0.424 41 V N 3.267 122.987 119.914 -0.324 0.000 2.444 41 V HA 0.769 4.874 4.120 -0.023 0.000 0.294 41 V C 0.195 176.008 176.094 -0.467 0.000 1.022 41 V CA -0.460 61.543 62.300 -0.495 0.000 0.850 41 V CB 1.840 33.364 31.823 -0.499 0.000 0.992 41 V HN 1.007 nan 8.190 nan 0.000 0.426 42 A N 7.778 130.285 122.820 -0.521 0.000 2.511 42 A HA 0.840 5.145 4.320 -0.023 0.000 0.340 42 A C -2.680 174.722 177.584 -0.304 0.000 1.396 42 A CA -1.552 50.287 52.037 -0.329 0.000 0.887 42 A CB 0.466 19.340 19.000 -0.209 0.000 1.145 42 A HN 0.571 nan 8.150 nan 0.000 0.497 43 P HA 0.336 nan 4.420 nan 0.000 0.278 43 P C -0.192 177.094 177.300 -0.022 0.000 1.258 43 P CA -0.711 62.430 63.100 0.067 0.000 0.811 43 P CB 0.575 32.370 31.700 0.158 0.000 1.063 44 R N 0.278 120.811 120.500 0.054 0.000 2.734 44 R HA 0.127 4.452 4.340 -0.023 0.000 0.266 44 R C 0.467 176.746 176.300 -0.035 0.000 1.044 44 R CA 0.010 56.090 56.100 -0.035 0.000 1.128 44 R CB -0.545 29.787 30.300 0.054 0.000 1.010 44 R HN 0.265 nan 8.270 nan 0.000 0.461 45 F N 1.045 121.018 119.950 0.038 0.000 2.087 45 F HA -0.270 4.241 4.527 -0.027 0.000 0.299 45 F C 2.345 178.142 175.800 -0.006 0.000 1.100 45 F CA 2.037 60.041 58.000 0.007 0.000 1.226 45 F CB -0.392 38.599 39.000 -0.016 0.000 0.983 45 F HN 0.496 nan 8.300 nan 0.000 0.479 46 V N -2.806 117.220 119.914 0.186 0.000 3.305 46 V HA -0.143 3.963 4.120 -0.023 0.000 0.269 46 V C 1.573 177.719 176.094 0.085 0.000 1.157 46 V CA 1.078 63.438 62.300 0.099 0.000 1.157 46 V CB -0.461 31.407 31.823 0.075 0.000 0.772 46 V HN 0.332 nan 8.190 nan 0.000 0.498 47 M N -0.620 119.042 119.600 0.103 0.000 2.371 47 M HA 0.380 4.846 4.480 -0.023 0.000 0.246 47 M C 1.738 178.124 176.300 0.144 0.000 1.103 47 M CA 0.427 55.799 55.300 0.119 0.000 1.010 47 M CB 0.194 32.878 32.600 0.141 0.000 1.457 47 M HN 0.376 nan 8.290 nan 0.000 0.486 48 I N 0.422 121.073 120.570 0.136 0.000 2.226 48 I HA -0.242 3.914 4.170 -0.023 0.000 0.245 48 I C 2.554 178.839 176.117 0.281 0.000 1.100 48 I CA 1.277 62.686 61.300 0.181 0.000 1.374 48 I CB -0.376 37.730 38.000 0.176 0.000 1.057 48 I HN 0.238 nan 8.210 nan 0.000 0.413 49 A N 1.444 124.435 122.820 0.284 0.000 1.877 49 A HA -0.271 4.035 4.320 -0.023 0.000 0.216 49 A C 2.321 180.040 177.584 0.226 0.000 1.186 49 A CA 2.254 54.525 52.037 0.391 0.000 0.620 49 A CB -0.666 18.551 19.000 0.361 0.000 0.822 49 A HN 0.524 nan 8.150 nan 0.000 0.443 50 M N -0.622 119.075 119.600 0.161 0.000 2.117 50 M HA -0.062 4.404 4.480 -0.023 0.000 0.262 50 M C 1.681 178.051 176.300 0.118 0.000 1.065 50 M CA 2.725 58.095 55.300 0.116 0.000 1.114 50 M CB -1.704 30.949 32.600 0.089 0.000 1.361 50 M HN 0.115 nan 8.290 nan 0.000 0.408 51 T N 0.875 115.518 114.554 0.148 0.000 2.746 51 T HA -0.144 4.192 4.350 -0.023 0.000 0.267 51 T C 1.826 176.590 174.700 0.105 0.000 1.039 51 T CA 1.902 64.089 62.100 0.145 0.000 1.142 51 T CB -0.330 68.636 68.868 0.164 0.000 0.866 51 T HN 0.532 nan 8.240 nan 0.000 0.444 52 K N 0.574 121.043 120.400 0.116 0.000 2.148 52 K HA -0.105 4.201 4.320 -0.023 0.000 0.204 52 K C 2.039 178.661 176.600 0.037 0.000 1.050 52 K CA 0.959 57.288 56.287 0.071 0.000 0.942 52 K CB 0.100 32.638 32.500 0.062 0.000 0.724 52 K HN 0.194 nan 8.250 nan 0.000 0.446 53 E N 0.180 120.411 120.200 0.051 0.000 2.158 53 E HA -0.129 4.207 4.350 -0.023 0.000 0.191 53 E C 1.919 178.535 176.600 0.027 0.000 0.982 53 E CA 0.823 57.242 56.400 0.031 0.000 0.823 53 E CB 0.060 29.784 29.700 0.040 0.000 0.766 53 E HN 0.284 nan 8.360 nan 0.000 0.468 54 R N -0.059 120.464 120.500 0.039 0.000 2.175 54 R HA 0.077 4.403 4.340 -0.023 0.000 0.202 54 R C 0.476 176.788 176.300 0.021 0.000 1.018 54 R CA -0.173 55.943 56.100 0.027 0.000 1.029 54 R CB 0.171 30.489 30.300 0.030 0.000 0.959 54 R HN -0.012 nan 8.270 nan 0.000 0.480 55 L N 1.643 122.886 121.223 0.032 0.000 2.410 55 L HA 0.056 4.382 4.340 -0.023 0.000 0.273 55 L C 0.544 177.427 176.870 0.021 0.000 1.144 55 L CA 0.685 55.536 54.840 0.019 0.000 0.863 55 L CB 1.607 43.687 42.059 0.035 0.000 1.140 55 L HN 0.176 nan 8.230 nan 0.000 0.463 56 S N 2.087 117.796 115.700 0.015 0.000 2.649 56 S HA 0.127 4.583 4.470 -0.023 0.000 0.246 56 S C 0.668 175.296 174.600 0.047 0.000 1.057 56 S CA -0.271 57.942 58.200 0.023 0.000 1.051 56 S CB -0.411 62.790 63.200 0.001 0.000 1.018 56 S HN 0.711 nan 8.310 nan 0.000 0.569 57 H N 4.888 123.942 119.070 -0.028 0.000 3.004 57 H HA 0.173 4.715 4.556 -0.024 0.000 0.316 57 H C -1.558 173.848 175.328 0.131 0.000 1.014 57 H CA -0.498 55.574 56.048 0.040 0.000 1.454 57 H CB 1.353 31.111 29.762 -0.007 0.000 1.472 57 H HN 0.160 nan 8.280 nan 0.000 0.571 58 P HA -0.095 nan 4.420 nan 0.000 0.225 58 P C 0.385 177.829 177.300 0.239 0.000 1.148 58 P CA 1.205 64.378 63.100 0.122 0.000 0.779 58 P CB 0.315 32.013 31.700 -0.004 0.000 0.780 59 K N -1.389 119.317 120.400 0.510 0.000 2.410 59 K HA 0.172 4.478 4.320 -0.023 0.000 0.200 59 K C -0.080 176.508 176.600 -0.020 0.000 1.023 59 K CA -0.070 56.334 56.287 0.196 0.000 1.149 59 K CB 0.006 32.560 32.500 0.091 0.000 0.859 59 K HN 0.127 nan 8.250 nan 0.000 0.514 60 F N 0.947 120.894 119.950 -0.005 0.000 2.469 60 F HA 0.272 4.786 4.527 -0.022 0.000 0.332 60 F C 0.183 175.911 175.800 -0.119 0.000 1.103 60 F CA -1.282 56.656 58.000 -0.105 0.000 0.979 60 F CB 1.531 40.498 39.000 -0.056 0.000 1.137 60 F HN -0.291 nan 8.300 nan 0.000 0.463 61 V N 1.681 121.528 119.914 -0.111 0.000 3.001 61 V HA 0.647 4.752 4.120 -0.023 0.000 0.314 61 V C -0.642 175.353 176.094 -0.166 0.000 1.099 61 V CA -1.017 61.191 62.300 -0.152 0.000 0.989 61 V CB 2.102 33.735 31.823 -0.316 0.000 1.040 61 V HN 0.470 nan 8.190 nan 0.000 0.434 62 I N 2.194 122.724 120.570 -0.068 0.000 2.440 62 I HA 0.794 4.949 4.170 -0.023 0.000 0.294 62 I C 0.541 176.665 176.117 0.010 0.000 0.995 62 I CA -0.081 61.194 61.300 -0.041 0.000 1.306 62 I CB 1.141 39.165 38.000 0.039 0.000 1.407 62 I HN 1.089 nan 8.210 nan 0.000 0.501 63 A N 4.411 127.221 122.820 -0.016 0.000 2.413 63 A HA 0.890 5.196 4.320 -0.023 0.000 0.307 63 A C -0.411 177.186 177.584 0.021 0.000 1.087 63 A CA -0.608 51.483 52.037 0.089 0.000 0.750 63 A CB 1.598 20.644 19.000 0.076 0.000 1.296 63 A HN 0.798 nan 8.150 nan 0.000 0.423 64 A N -0.073 122.784 122.820 0.062 0.000 2.279 64 A HA 0.557 4.863 4.320 -0.023 0.000 0.303 64 A C 0.451 177.959 177.584 -0.127 0.000 1.108 64 A CA -0.365 51.624 52.037 -0.081 0.000 0.830 64 A CB 0.440 19.481 19.000 0.068 0.000 1.106 64 A HN 0.862 nan 8.150 nan 0.000 0.493 65 Q N -0.314 119.307 119.800 -0.298 0.000 2.425 65 Q HA 0.062 4.388 4.340 -0.023 0.000 0.204 65 Q C -0.641 175.327 176.000 -0.053 0.000 0.933 65 Q CA 0.789 56.484 55.803 -0.180 0.000 0.939 65 Q CB -0.033 28.562 28.738 -0.239 0.000 1.044 65 Q HN 0.875 nan 8.270 nan 0.000 0.513 66 N N -1.830 116.879 118.700 0.016 0.000 3.322 66 N HA 0.516 5.242 4.740 -0.023 0.000 0.233 66 N C -1.851 173.724 175.510 0.109 0.000 1.399 66 N CA -0.718 52.380 53.050 0.081 0.000 0.894 66 N CB 1.057 39.622 38.487 0.131 0.000 1.440 66 N HN -0.080 nan 8.380 nan 0.000 0.503 67 A N -0.306 122.523 122.820 0.015 0.000 2.541 67 A HA 0.665 4.971 4.320 -0.023 0.000 0.285 67 A C -0.170 177.368 177.584 -0.077 0.000 1.058 67 A CA -0.384 51.629 52.037 -0.040 0.000 0.886 67 A CB 0.240 19.140 19.000 -0.168 0.000 1.411 67 A HN 1.156 nan 8.150 nan 0.000 0.403 68 G N 1.862 110.632 108.800 -0.051 0.000 3.882 68 G HA2 0.452 4.398 3.960 -0.023 0.000 0.283 68 G HA3 0.452 4.398 3.960 -0.023 0.000 0.283 68 G C 0.282 175.145 174.900 -0.062 0.000 1.283 68 G CA 0.448 45.517 45.100 -0.053 0.000 1.402 68 G HN 1.262 nan 8.290 nan 0.000 0.618 69 N N -1.104 117.548 118.700 -0.081 0.000 6.979 69 N HA -0.186 4.540 4.740 -0.023 0.000 0.424 69 N C 1.612 177.091 175.510 -0.051 0.000 0.939 69 N CA 1.032 54.041 53.050 -0.069 0.000 1.186 69 N CB -1.084 37.371 38.487 -0.053 0.000 0.844 69 N HN 0.812 nan 8.380 nan 0.000 0.219 70 A N 0.117 122.917 122.820 -0.032 0.000 2.018 70 A HA -0.366 3.940 4.320 -0.023 0.000 0.250 70 A C 1.413 178.992 177.584 -0.008 0.000 2.130 70 A CA 3.356 55.386 52.037 -0.013 0.000 0.912 70 A CB -1.650 17.344 19.000 -0.011 0.000 0.799 70 A HN 1.048 nan 8.150 nan 0.000 0.504 71 D N -1.430 118.959 120.400 -0.018 0.000 3.852 71 D HA -0.236 4.390 4.640 -0.023 0.000 0.471 71 D C 1.014 177.296 176.300 -0.031 0.000 0.586 71 D CA 2.420 56.401 54.000 -0.032 0.000 1.045 71 D CB -1.369 39.403 40.800 -0.047 0.000 0.302 71 D HN 0.921 nan 8.370 nan 0.000 0.246 81 A N 0.304 123.201 122.820 0.128 0.000 1.902 81 A HA -0.151 4.155 4.320 -0.023 0.000 0.217 81 A C 2.265 179.927 177.584 0.130 0.000 1.181 81 A CA 2.509 54.620 52.037 0.123 0.000 0.623 81 A CB -0.510 18.530 19.000 0.068 0.000 0.818 81 A HN 0.378 nan 8.150 nan 0.000 0.443 82 S N -0.223 115.539 115.700 0.104 0.000 2.368 82 S HA -0.065 4.391 4.470 -0.023 0.000 0.224 82 S C 1.829 176.532 174.600 0.173 0.000 1.029 82 S CA 1.393 59.652 58.200 0.098 0.000 0.988 82 S CB -0.425 62.790 63.200 0.025 0.000 0.838 82 S HN 0.501 nan 8.310 nan 0.000 0.462 83 L N 1.202 122.562 121.223 0.229 0.000 2.056 83 L HA -0.099 4.227 4.340 -0.023 0.000 0.207 83 L C 2.549 179.621 176.870 0.336 0.000 1.078 83 L CA 1.230 56.272 54.840 0.337 0.000 0.749 83 L CB -0.394 41.918 42.059 0.422 0.000 0.901 83 L HN 0.252 nan 8.230 nan 0.000 0.433 84 K N 0.432 121.017 120.400 0.308 0.000 2.032 84 K HA -0.277 4.029 4.320 -0.023 0.000 0.209 84 K C 1.774 178.427 176.600 0.088 0.000 1.048 84 K CA 2.166 58.508 56.287 0.090 0.000 0.927 84 K CB -0.120 32.411 32.500 0.051 0.000 0.712 84 K HN 0.246 nan 8.250 nan 0.000 0.441 85 D N -0.649 119.830 120.400 0.132 0.000 2.149 85 D HA -0.207 4.419 4.640 -0.023 0.000 0.198 85 D C 1.478 177.880 176.300 0.171 0.000 0.990 85 D CA 1.005 55.081 54.000 0.126 0.000 0.839 85 D CB -0.067 40.812 40.800 0.131 0.000 0.948 85 D HN 0.242 nan 8.370 nan 0.000 0.460 86 F N -0.367 119.620 119.950 0.061 0.000 2.811 86 F HA 0.240 4.751 4.527 -0.026 0.000 0.301 86 F C 1.698 177.533 175.800 0.059 0.000 1.151 86 F CA 0.968 59.006 58.000 0.064 0.000 1.412 86 F CB 0.460 39.513 39.000 0.087 0.000 1.113 86 F HN 0.140 nan 8.300 nan 0.000 0.579 87 G N 0.464 109.305 108.800 0.069 0.000 2.141 87 G HA2 -0.217 3.729 3.960 -0.023 0.000 0.231 87 G HA3 -0.217 3.729 3.960 -0.023 0.000 0.231 87 G C -0.199 174.743 174.900 0.070 0.000 0.984 87 G CA 0.139 45.239 45.100 0.001 0.000 0.660 87 G HN 0.192 nan 8.290 nan 0.000 0.525 88 V N 0.722 120.736 119.914 0.168 0.000 2.406 88 V HA 0.512 4.618 4.120 -0.023 0.000 0.272 88 V C 0.949 177.143 176.094 0.167 0.000 1.043 88 V CA 0.398 62.834 62.300 0.227 0.000 0.915 88 V CB 1.550 33.572 31.823 0.332 0.000 0.988 88 V HN 0.333 nan 8.190 nan 0.000 0.466 89 N N 3.008 121.817 118.700 0.182 0.000 2.171 89 N HA 0.163 4.889 4.740 -0.023 0.000 0.212 89 N C -0.684 174.967 175.510 0.234 0.000 1.184 89 N CA -0.161 52.890 53.050 0.001 0.000 0.888 89 N CB 0.470 38.949 38.487 -0.013 0.000 1.038 89 N HN 0.638 nan 8.380 nan 0.000 0.517 90 W N 1.052 122.483 121.300 0.219 0.000 2.761 90 W HA 0.560 5.206 4.660 -0.022 0.000 0.340 90 W C -0.488 176.150 176.519 0.198 0.000 1.072 90 W CA -0.841 56.620 57.345 0.195 0.000 1.215 90 W CB 0.970 30.474 29.460 0.073 0.000 1.420 90 W HN -0.146 nan 8.180 nan 0.000 0.519 91 I N 0.054 120.807 120.570 0.305 0.000 2.686 91 I HA 0.772 4.927 4.170 -0.023 0.000 0.295 91 I C -1.542 174.633 176.117 0.097 0.000 1.114 91 I CA -1.257 60.120 61.300 0.127 0.000 1.038 91 I CB 1.981 39.948 38.000 -0.055 0.000 1.238 91 I HN 0.034 nan 8.210 nan 0.000 0.420 92 V N 6.558 126.506 119.914 0.056 0.000 2.357 92 V HA 0.425 4.531 4.120 -0.023 0.000 0.284 92 V C -0.034 176.064 176.094 0.008 0.000 1.018 92 V CA -0.422 61.901 62.300 0.039 0.000 0.841 92 V CB 1.383 33.220 31.823 0.024 0.000 0.991 92 V HN 0.554 nan 8.190 nan 0.000 0.437 93 L N 4.692 125.917 121.223 0.003 0.000 2.277 93 L HA 0.514 4.840 4.340 -0.023 0.000 0.284 93 L C 1.097 177.979 176.870 0.020 0.000 1.028 93 L CA -0.307 54.535 54.840 0.003 0.000 0.835 93 L CB 1.332 43.379 42.059 -0.021 0.000 1.215 93 L HN 0.775 nan 8.230 nan 0.000 0.425 94 G N 0.309 109.123 108.800 0.023 0.000 3.213 94 G HA2 -0.017 3.929 3.960 -0.023 0.000 0.263 94 G HA3 -0.017 3.929 3.960 -0.023 0.000 0.263 94 G C 0.714 175.618 174.900 0.006 0.000 0.829 94 G CA -0.183 44.919 45.100 0.002 0.000 1.983 94 G HN 0.752 nan 8.290 nan 0.000 0.616 95 H N 1.528 120.554 119.070 -0.072 0.000 2.395 95 H HA -0.146 4.395 4.556 -0.024 0.000 0.299 95 H C 2.626 177.883 175.328 -0.118 0.000 1.070 95 H CA 2.002 58.005 56.048 -0.076 0.000 1.356 95 H CB 0.282 30.006 29.762 -0.064 0.000 1.401 95 H HN 0.474 nan 8.280 nan 0.000 0.524 96 S N 0.057 115.615 115.700 -0.236 0.000 2.370 96 S HA -0.215 4.241 4.470 -0.023 0.000 0.226 96 S C 1.949 176.278 174.600 -0.451 0.000 1.033 96 S CA 1.471 59.469 58.200 -0.337 0.000 1.011 96 S CB -0.293 62.761 63.200 -0.243 0.000 0.852 96 S HN 0.643 nan 8.310 nan 0.000 0.457 97 E N 1.307 121.236 120.200 -0.451 0.000 2.047 97 E HA -0.061 4.275 4.350 -0.023 0.000 0.191 97 E C 2.537 178.674 176.600 -0.773 0.000 0.987 97 E CA 1.071 57.013 56.400 -0.764 0.000 0.799 97 E CB -0.164 29.267 29.700 -0.448 0.000 0.752 97 E HN 0.517 nan 8.360 nan 0.000 0.449 98 R N 0.539 120.833 120.500 -0.344 0.000 2.096 98 R HA -0.133 4.193 4.340 -0.023 0.000 0.235 98 R C 2.453 178.650 176.300 -0.171 0.000 1.127 98 R CA 1.463 57.509 56.100 -0.090 0.000 0.968 98 R CB -0.208 30.136 30.300 0.073 0.000 0.861 98 R HN 0.044 nan 8.270 nan 0.000 0.440 99 R N 0.949 121.216 120.500 -0.388 0.000 2.062 99 R HA -0.067 4.259 4.340 -0.023 0.000 0.231 99 R C 2.127 178.271 176.300 -0.260 0.000 1.136 99 R CA 1.732 57.628 56.100 -0.340 0.000 0.948 99 R CB -0.473 29.492 30.300 -0.558 0.000 0.845 99 R HN 0.152 nan 8.270 nan 0.000 0.430 100 A N 0.034 122.627 122.820 -0.378 0.000 1.902 100 A HA -0.134 4.172 4.320 -0.023 0.000 0.217 100 A C 2.101 179.575 177.584 -0.183 0.000 1.181 100 A CA 1.433 53.297 52.037 -0.289 0.000 0.623 100 A CB -0.890 17.895 19.000 -0.358 0.000 0.818 100 A HN 0.618 nan 8.150 nan 0.000 0.443 101 Y N -3.343 116.746 120.300 -0.352 0.000 2.269 101 Y HA -0.069 4.467 4.550 -0.024 0.000 0.294 101 Y C 1.767 177.317 175.900 -0.583 0.000 1.120 101 Y CA 0.768 58.499 58.100 -0.615 0.000 1.159 101 Y CB 0.012 37.808 38.460 -1.106 0.000 1.024 101 Y HN 0.393 nan 8.280 nan 0.000 0.532 102 Y N -1.462 118.904 120.300 0.109 0.000 2.471 102 Y HA 0.421 4.956 4.550 -0.025 0.000 0.249 102 Y C 1.554 177.473 175.900 0.031 0.000 1.116 102 Y CA -0.271 57.870 58.100 0.067 0.000 1.240 102 Y CB 0.782 39.281 38.460 0.066 0.000 1.251 102 Y HN 0.113 nan 8.280 nan 0.000 0.527 103 G N 1.125 109.983 108.800 0.096 0.000 2.136 103 G HA2 -0.325 3.620 3.960 -0.023 0.000 0.242 103 G HA3 -0.325 3.620 3.960 -0.023 0.000 0.242 103 G C 0.011 174.956 174.900 0.076 0.000 0.989 103 G CA 0.162 45.301 45.100 0.065 0.000 0.682 103 G HN 0.409 nan 8.290 nan 0.000 0.522 104 E N 1.716 121.969 120.200 0.090 0.000 2.480 104 E HA 0.335 4.670 4.350 -0.023 0.000 0.258 104 E C 1.362 178.064 176.600 0.170 0.000 0.984 104 E CA 0.467 56.943 56.400 0.126 0.000 0.930 104 E CB 0.238 30.032 29.700 0.157 0.000 0.936 104 E HN 0.519 nan 8.360 nan 0.000 0.466 105 T N 1.804 116.440 114.554 0.137 0.000 2.898 105 T HA 0.063 4.399 4.350 -0.023 0.000 0.301 105 T C 0.862 175.642 174.700 0.133 0.000 1.049 105 T CA 0.027 62.198 62.100 0.119 0.000 1.095 105 T CB 0.806 69.706 68.868 0.053 0.000 0.976 105 T HN 0.601 nan 8.240 nan 0.000 0.539 106 N N 0.492 119.243 118.700 0.085 0.000 2.223 106 N HA -0.124 4.602 4.740 -0.023 0.000 0.185 106 N C 1.887 177.314 175.510 -0.139 0.000 1.016 106 N CA 1.010 54.018 53.050 -0.071 0.000 0.863 106 N CB -0.091 38.389 38.487 -0.012 0.000 0.983 106 N HN 0.857 nan 8.380 nan 0.000 0.429 107 E N 0.983 121.146 120.200 -0.062 0.000 2.110 107 E HA -0.139 4.196 4.350 -0.023 0.000 0.193 107 E C 1.832 178.385 176.600 -0.078 0.000 0.988 107 E CA 0.709 57.072 56.400 -0.062 0.000 0.804 107 E CB 0.127 29.811 29.700 -0.028 0.000 0.745 107 E HN 0.245 nan 8.360 nan 0.000 0.458 108 I N 0.625 121.157 120.570 -0.063 0.000 2.127 108 I HA -0.240 3.916 4.170 -0.023 0.000 0.241 108 I C 2.518 178.572 176.117 -0.106 0.000 1.075 108 I CA 1.032 62.298 61.300 -0.057 0.000 1.334 108 I CB -0.840 37.156 38.000 -0.008 0.000 1.040 108 I HN 0.201 nan 8.210 nan 0.000 0.405 109 V N 1.008 120.802 119.914 -0.199 0.000 2.427 109 V HA -0.208 3.898 4.120 -0.023 0.000 0.248 109 V C 2.656 178.623 176.094 -0.212 0.000 1.051 109 V CA 1.825 63.974 62.300 -0.253 0.000 1.048 109 V CB -0.355 31.159 31.823 -0.515 0.000 0.666 109 V HN 0.439 nan 8.190 nan 0.000 0.456 110 A N -0.353 122.344 122.820 -0.204 0.000 1.908 110 A HA -0.251 4.055 4.320 -0.023 0.000 0.218 110 A C 1.956 179.464 177.584 -0.127 0.000 1.181 110 A CA 2.139 54.081 52.037 -0.159 0.000 0.627 110 A CB -0.769 18.157 19.000 -0.124 0.000 0.818 110 A HN 0.607 nan 8.150 nan 0.000 0.445 111 D N -0.337 120.000 120.400 -0.104 0.000 2.144 111 D HA -0.093 4.533 4.640 -0.023 0.000 0.200 111 D C 1.972 178.217 176.300 -0.091 0.000 0.978 111 D CA 1.287 55.237 54.000 -0.083 0.000 0.833 111 D CB -0.233 40.530 40.800 -0.063 0.000 0.961 111 D HN 0.517 nan 8.370 nan 0.000 0.470 112 K N 0.330 120.670 120.400 -0.102 0.000 2.026 112 K HA -0.064 4.242 4.320 -0.023 0.000 0.208 112 K C 2.201 178.724 176.600 -0.128 0.000 1.048 112 K CA 0.621 56.843 56.287 -0.108 0.000 0.929 112 K CB -0.147 32.292 32.500 -0.101 0.000 0.713 112 K HN -0.015 nan 8.250 nan 0.000 0.439 113 V N 1.663 121.492 119.914 -0.142 0.000 2.255 113 V HA -0.297 3.809 4.120 -0.023 0.000 0.247 113 V C 2.425 178.427 176.094 -0.153 0.000 1.051 113 V CA 2.142 64.346 62.300 -0.160 0.000 1.018 113 V CB -0.810 30.896 31.823 -0.195 0.000 0.641 113 V HN 0.387 nan 8.190 nan 0.000 0.445 114 A N -0.061 122.674 122.820 -0.142 0.000 1.917 114 A HA -0.195 4.111 4.320 -0.023 0.000 0.219 114 A C 2.406 179.940 177.584 -0.083 0.000 1.182 114 A CA 2.463 54.431 52.037 -0.116 0.000 0.633 114 A CB -0.850 18.092 19.000 -0.096 0.000 0.819 114 A HN 0.612 nan 8.150 nan 0.000 0.448 115 A N -0.427 122.345 122.820 -0.079 0.000 1.898 115 A HA 0.227 4.533 4.320 -0.023 0.000 0.216 115 A C 2.506 180.062 177.584 -0.047 0.000 1.181 115 A CA 1.954 53.956 52.037 -0.057 0.000 0.620 115 A CB -0.974 17.988 19.000 -0.062 0.000 0.819 115 A HN 1.051 nan 8.150 nan 0.000 0.442 116 A N -0.465 122.297 122.820 -0.096 0.000 1.877 116 A HA -0.008 4.298 4.320 -0.023 0.000 0.216 116 A C 2.208 179.837 177.584 0.074 0.000 1.186 116 A CA 1.776 53.753 52.037 -0.100 0.000 0.620 116 A CB -0.981 17.869 19.000 -0.250 0.000 0.822 116 A HN 0.391 nan 8.150 nan 0.000 0.443 117 V N -0.074 119.831 119.914 -0.015 0.000 2.392 117 V HA -0.262 3.844 4.120 -0.023 0.000 0.249 117 V C 3.004 179.100 176.094 0.004 0.000 1.059 117 V CA 1.932 64.219 62.300 -0.023 0.000 1.051 117 V CB -1.177 30.586 31.823 -0.101 0.000 0.658 117 V HN 0.614 nan 8.190 nan 0.000 0.455 118 A N -0.654 122.168 122.820 0.003 0.000 2.015 118 A HA -0.140 4.166 4.320 -0.023 0.000 0.219 118 A C 2.275 179.884 177.584 0.041 0.000 1.163 118 A CA 1.845 53.887 52.037 0.009 0.000 0.646 118 A CB -0.405 18.593 19.000 -0.002 0.000 0.806 118 A HN 0.516 nan 8.150 nan 0.000 0.448 119 S N -1.496 114.268 115.700 0.108 0.000 2.593 119 S HA 0.365 4.821 4.470 -0.023 0.000 0.217 119 S C 1.343 175.997 174.600 0.091 0.000 0.966 119 S CA 0.728 59.023 58.200 0.159 0.000 0.914 119 S CB 0.068 63.462 63.200 0.323 0.000 0.776 119 S HN 1.548 nan 8.310 nan 0.000 0.523 120 G N 0.943 109.773 108.800 0.050 0.000 2.157 120 G HA2 -0.239 3.707 3.960 -0.023 0.000 0.239 120 G HA3 -0.239 3.707 3.960 -0.023 0.000 0.239 120 G C -0.032 174.777 174.900 -0.153 0.000 0.982 120 G CA -0.509 44.544 45.100 -0.077 0.000 0.650 120 G HN 0.419 nan 8.290 nan 0.000 0.527 121 F N 1.127 121.009 119.950 -0.112 0.000 2.410 121 F HA 0.661 5.173 4.527 -0.025 0.000 0.334 121 F C 1.280 176.903 175.800 -0.296 0.000 1.134 121 F CA -0.499 57.401 58.000 -0.167 0.000 1.227 121 F CB 0.608 39.540 39.000 -0.113 0.000 1.194 121 F HN -0.086 nan 8.300 nan 0.000 0.571 122 M N 2.685 122.076 119.600 -0.347 0.000 2.216 122 M HA 0.360 4.826 4.480 -0.023 0.000 0.356 122 M C -0.777 175.260 176.300 -0.438 0.000 1.205 122 M CA -0.437 54.448 55.300 -0.692 0.000 1.122 122 M CB 1.106 32.645 32.600 -1.769 0.000 1.571 122 M HN 0.188 nan 8.290 nan 0.000 0.464 123 V N 5.076 124.810 119.914 -0.300 0.000 2.531 123 V HA 0.478 4.584 4.120 -0.023 0.000 0.301 123 V C -0.168 175.890 176.094 -0.059 0.000 1.034 123 V CA -0.631 61.594 62.300 -0.124 0.000 0.865 123 V CB 2.127 33.874 31.823 -0.127 0.000 0.995 123 V HN 0.701 nan 8.190 nan 0.000 0.424 124 I N 4.388 124.987 120.570 0.049 0.000 2.291 124 I HA 0.560 4.716 4.170 -0.023 0.000 0.290 124 I C 0.630 176.758 176.117 0.019 0.000 1.050 124 I CA -0.222 61.121 61.300 0.072 0.000 1.245 124 I CB 1.324 39.411 38.000 0.145 0.000 1.405 124 I HN 0.693 nan 8.210 nan 0.000 0.478 125 A N 6.382 129.196 122.820 -0.009 0.000 2.269 125 A HA 0.449 4.755 4.320 -0.023 0.000 0.302 125 A C -0.313 177.270 177.584 -0.002 0.000 1.266 125 A CA -0.363 51.660 52.037 -0.023 0.000 0.894 125 A CB 0.157 19.119 19.000 -0.063 0.000 1.147 125 A HN 0.794 nan 8.150 nan 0.000 0.537 126 C N 4.327 123.630 119.300 0.006 0.000 2.303 126 C HA 0.570 5.016 4.460 -0.023 0.000 0.341 126 C C 0.545 175.547 174.990 0.019 0.000 1.244 126 C CA -0.523 58.489 59.018 -0.010 0.000 1.765 126 C CB -1.717 25.997 27.740 -0.043 0.000 2.379 126 C HN 0.717 nan 8.230 nan 0.000 0.530 127 I N 1.454 122.037 120.570 0.022 0.000 2.740 127 I HA 1.038 5.194 4.170 -0.023 0.000 0.303 127 I C 0.040 176.183 176.117 0.043 0.000 1.044 127 I CA -0.330 61.008 61.300 0.064 0.000 1.064 127 I CB 2.209 40.257 38.000 0.081 0.000 1.249 127 I HN 0.718 nan 8.210 nan 0.000 0.433 128 G N 3.363 112.187 108.800 0.039 0.000 2.361 128 G HA2 0.313 4.259 3.960 -0.023 0.000 0.299 128 G HA3 0.313 4.259 3.960 -0.023 0.000 0.299 128 G C -1.778 173.127 174.900 0.009 0.000 1.544 128 G CA -0.669 44.438 45.100 0.013 0.000 0.860 128 G HN 0.958 nan 8.290 nan 0.000 0.610 129 E N -0.269 119.984 120.200 0.088 0.000 2.280 129 E HA 0.657 4.993 4.350 -0.023 0.000 0.261 129 E C 0.441 177.104 176.600 0.105 0.000 1.088 129 E CA -0.097 56.368 56.400 0.110 0.000 0.915 129 E CB 1.155 30.979 29.700 0.206 0.000 1.141 129 E HN 0.799 nan 8.360 nan 0.000 0.433 130 T N -0.897 113.730 114.554 0.121 0.000 2.847 130 T HA 0.168 4.503 4.350 -0.023 0.000 0.279 130 T C 1.291 176.165 174.700 0.289 0.000 0.984 130 T CA -0.593 61.597 62.100 0.149 0.000 0.988 130 T CB 0.798 69.710 68.868 0.074 0.000 1.040 130 T HN 0.422 nan 8.240 nan 0.000 0.528 131 L N 0.710 122.105 121.223 0.288 0.000 2.013 131 L HA -0.100 4.226 4.340 -0.023 0.000 0.212 131 L C 2.900 179.814 176.870 0.073 0.000 1.073 131 L CA 2.129 57.091 54.840 0.202 0.000 0.753 131 L CB -1.185 40.962 42.059 0.147 0.000 0.890 131 L HN 0.977 nan 8.230 nan 0.000 0.432 132 Q N -0.574 119.269 119.800 0.071 0.000 2.077 132 Q HA -0.288 4.038 4.340 -0.023 0.000 0.206 132 Q C 2.081 178.106 176.000 0.042 0.000 0.989 132 Q CA 2.407 58.233 55.803 0.040 0.000 0.853 132 Q CB -0.166 28.595 28.738 0.039 0.000 0.907 132 Q HN 0.690 nan 8.270 nan 0.000 0.418 133 E N -0.308 119.934 120.200 0.070 0.000 2.110 133 E HA -0.237 4.099 4.350 -0.023 0.000 0.193 133 E C 2.047 178.695 176.600 0.080 0.000 0.988 133 E CA 1.188 57.633 56.400 0.074 0.000 0.804 133 E CB -0.086 29.668 29.700 0.089 0.000 0.745 133 E HN 0.153 nan 8.360 nan 0.000 0.458 134 R N 1.675 122.236 120.500 0.101 0.000 2.075 134 R HA -0.124 4.202 4.340 -0.023 0.000 0.232 134 R C 1.621 177.905 176.300 -0.027 0.000 1.126 134 R CA 1.656 57.793 56.100 0.063 0.000 0.963 134 R CB -0.159 30.148 30.300 0.011 0.000 0.858 134 R HN 0.156 nan 8.270 nan 0.000 0.435 135 E N -0.165 120.004 120.200 -0.052 0.000 2.274 135 E HA -0.072 4.264 4.350 -0.023 0.000 0.194 135 E C 1.194 177.778 176.600 -0.027 0.000 0.996 135 E CA 1.259 57.622 56.400 -0.062 0.000 0.840 135 E CB 0.093 29.753 29.700 -0.067 0.000 0.772 135 E HN 0.530 nan 8.360 nan 0.000 0.491 136 S N -0.866 114.831 115.700 -0.005 0.000 2.575 136 S HA 0.235 4.691 4.470 -0.023 0.000 0.215 136 S C 1.464 176.070 174.600 0.010 0.000 0.966 136 S CA 0.232 58.434 58.200 0.004 0.000 0.911 136 S CB 0.645 63.852 63.200 0.012 0.000 0.780 136 S HN 0.301 nan 8.310 nan 0.000 0.514 137 G N 1.921 110.728 108.800 0.013 0.000 2.136 137 G HA2 -0.261 3.685 3.960 -0.023 0.000 0.242 137 G HA3 -0.261 3.685 3.960 -0.023 0.000 0.242 137 G C 0.608 175.527 174.900 0.033 0.000 0.989 137 G CA 0.174 45.285 45.100 0.020 0.000 0.682 137 G HN 0.551 nan 8.290 nan 0.000 0.522 138 R N -0.146 120.380 120.500 0.043 0.000 2.427 138 R HA 0.205 4.531 4.340 -0.023 0.000 0.262 138 R C 2.134 178.473 176.300 0.065 0.000 0.943 138 R CA 0.553 56.681 56.100 0.047 0.000 1.081 138 R CB -0.045 30.280 30.300 0.041 0.000 1.166 138 R HN 0.332 nan 8.270 nan 0.000 0.534 139 T N 1.446 116.053 114.554 0.088 0.000 2.635 139 T HA -0.257 4.079 4.350 -0.023 0.000 0.267 139 T C 2.074 176.820 174.700 0.077 0.000 1.040 139 T CA 1.924 64.098 62.100 0.122 0.000 1.156 139 T CB -0.145 68.821 68.868 0.164 0.000 0.863 139 T HN 0.408 nan 8.240 nan 0.000 0.430 140 A N 0.761 123.610 122.820 0.049 0.000 1.865 140 A HA -0.090 4.216 4.320 -0.023 0.000 0.217 140 A C 2.608 180.202 177.584 0.017 0.000 1.191 140 A CA 1.889 53.941 52.037 0.024 0.000 0.623 140 A CB -1.289 17.726 19.000 0.025 0.000 0.826 140 A HN 0.351 nan 8.150 nan 0.000 0.444 141 V N -0.256 119.673 119.914 0.025 0.000 2.295 141 V HA -0.209 3.897 4.120 -0.023 0.000 0.246 141 V C 2.448 178.547 176.094 0.009 0.000 1.049 141 V CA 2.473 64.783 62.300 0.018 0.000 1.024 141 V CB -0.464 31.374 31.823 0.025 0.000 0.648 141 V HN 0.336 nan 8.190 nan 0.000 0.447 142 V N -0.303 119.627 119.914 0.027 0.000 2.287 142 V HA -0.222 3.884 4.120 -0.023 0.000 0.248 142 V C 2.489 178.592 176.094 0.016 0.000 1.053 142 V CA 2.252 64.570 62.300 0.030 0.000 1.027 142 V CB -0.512 31.345 31.823 0.057 0.000 0.646 142 V HN 0.457 nan 8.190 nan 0.000 0.447 143 V N -0.364 119.564 119.914 0.022 0.000 2.358 143 V HA -0.218 3.888 4.120 -0.023 0.000 0.246 143 V C 2.289 178.325 176.094 -0.097 0.000 1.047 143 V CA 1.836 64.138 62.300 0.002 0.000 1.035 143 V CB -0.484 31.348 31.823 0.015 0.000 0.658 143 V HN 0.442 nan 8.190 nan 0.000 0.452 144 L N -0.302 120.844 121.223 -0.128 0.000 2.131 144 L HA -0.180 4.146 4.340 -0.023 0.000 0.210 144 L C 2.580 179.266 176.870 -0.306 0.000 1.092 144 L CA 1.810 56.486 54.840 -0.274 0.000 0.759 144 L CB -0.976 40.981 42.059 -0.171 0.000 0.903 144 L HN 0.369 nan 8.230 nan 0.000 0.435 145 T N -0.991 113.474 114.554 -0.148 0.000 2.746 145 T HA -0.215 4.121 4.350 -0.023 0.000 0.267 145 T C 1.904 176.530 174.700 -0.123 0.000 1.039 145 T CA 1.262 63.298 62.100 -0.107 0.000 1.142 145 T CB -0.121 68.726 68.868 -0.035 0.000 0.866 145 T HN 0.399 nan 8.240 nan 0.000 0.444 146 Q N -0.024 119.717 119.800 -0.098 0.000 2.046 146 Q HA -0.012 4.314 4.340 -0.023 0.000 0.200 146 Q C 2.369 178.280 176.000 -0.149 0.000 0.975 146 Q CA 1.098 56.856 55.803 -0.074 0.000 0.836 146 Q CB -0.309 28.438 28.738 0.015 0.000 0.896 146 Q HN 0.366 nan 8.270 nan 0.000 0.428 147 I N 0.867 121.297 120.570 -0.233 0.000 2.226 147 I HA -0.233 3.923 4.170 -0.023 0.000 0.245 147 I C 2.037 177.896 176.117 -0.431 0.000 1.100 147 I CA 1.384 62.507 61.300 -0.296 0.000 1.374 147 I CB -0.405 37.384 38.000 -0.351 0.000 1.057 147 I HN 0.128 nan 8.210 nan 0.000 0.413 148 A N 0.266 122.709 122.820 -0.628 0.000 1.933 148 A HA -0.084 4.222 4.320 -0.023 0.000 0.218 148 A C 2.488 180.028 177.584 -0.074 0.000 1.175 148 A CA 1.736 53.523 52.037 -0.417 0.000 0.628 148 A CB -1.221 17.634 19.000 -0.242 0.000 0.814 148 A HN 0.520 nan 8.150 nan 0.000 0.444 149 A N 0.037 122.799 122.820 -0.097 0.000 1.877 149 A HA -0.072 4.234 4.320 -0.023 0.000 0.216 149 A C 2.113 179.664 177.584 -0.055 0.000 1.186 149 A CA 1.493 53.497 52.037 -0.055 0.000 0.620 149 A CB -0.607 18.347 19.000 -0.077 0.000 0.822 149 A HN 0.485 nan 8.150 nan 0.000 0.443 150 I N -0.108 120.409 120.570 -0.088 0.000 2.163 150 I HA -0.311 3.845 4.170 -0.023 0.000 0.243 150 I C 2.972 179.060 176.117 -0.048 0.000 1.085 150 I CA 1.199 62.434 61.300 -0.107 0.000 1.347 150 I CB -0.353 37.562 38.000 -0.142 0.000 1.044 150 I HN 0.353 nan 8.210 nan 0.000 0.408 151 A N 0.432 123.323 122.820 0.120 0.000 1.978 151 A HA -0.279 4.027 4.320 -0.023 0.000 0.220 151 A C 2.358 180.084 177.584 0.236 0.000 1.170 151 A CA 1.901 54.155 52.037 0.362 0.000 0.636 151 A CB -0.598 18.842 19.000 0.733 0.000 0.810 151 A HN 0.388 nan 8.150 nan 0.000 0.448 152 K N -0.519 119.973 120.400 0.154 0.000 2.211 152 K HA -0.149 4.157 4.320 -0.023 0.000 0.204 152 K C 0.909 177.542 176.600 0.055 0.000 1.047 152 K CA 1.357 57.709 56.287 0.108 0.000 0.935 152 K CB 0.021 32.566 32.500 0.074 0.000 0.728 152 K HN 0.211 nan 8.250 nan 0.000 0.452 153 K N 0.346 120.752 120.400 0.009 0.000 2.374 153 K HA 0.191 4.497 4.320 -0.023 0.000 0.196 153 K C 0.078 176.648 176.600 -0.049 0.000 1.023 153 K CA 0.147 56.418 56.287 -0.027 0.000 1.103 153 K CB 0.429 32.894 32.500 -0.058 0.000 0.848 153 K HN 0.158 nan 8.250 nan 0.000 0.528 154 L N 1.106 122.307 121.223 -0.036 0.000 2.342 154 L HA 0.380 4.706 4.340 -0.023 0.000 0.271 154 L C 0.290 177.192 176.870 0.053 0.000 1.008 154 L CA -1.022 53.772 54.840 -0.077 0.000 0.818 154 L CB 1.441 43.310 42.059 -0.317 0.000 1.296 154 L HN -0.261 nan 8.230 nan 0.000 0.427 155 K N 1.014 121.440 120.400 0.043 0.000 2.106 155 K HA 0.239 4.545 4.320 -0.023 0.000 0.246 155 K C 0.518 177.247 176.600 0.215 0.000 0.987 155 K CA -0.590 55.763 56.287 0.109 0.000 0.904 155 K CB 1.713 34.249 32.500 0.059 0.000 1.071 155 K HN 0.430 nan 8.250 nan 0.000 0.453 156 K N 1.218 121.751 120.400 0.222 0.000 2.059 156 K HA -0.218 4.088 4.320 -0.023 0.000 0.212 156 K C 1.676 178.445 176.600 0.282 0.000 1.050 156 K CA 1.969 58.420 56.287 0.272 0.000 0.927 156 K CB -0.134 32.433 32.500 0.112 0.000 0.714 156 K HN 0.643 nan 8.250 nan 0.000 0.447 157 A N 1.016 123.928 122.820 0.154 0.000 2.070 157 A HA -0.158 4.147 4.320 -0.023 0.000 0.220 157 A C 1.409 179.050 177.584 0.095 0.000 1.159 157 A CA 1.795 53.895 52.037 0.106 0.000 0.656 157 A CB -0.324 18.710 19.000 0.056 0.000 0.800 157 A HN 0.367 nan 8.150 nan 0.000 0.453 158 D N -1.144 119.301 120.400 0.075 0.000 2.224 158 D HA -0.129 4.497 4.640 -0.023 0.000 0.205 158 D C 1.377 177.635 176.300 -0.069 0.000 0.965 158 D CA 0.701 54.673 54.000 -0.046 0.000 0.852 158 D CB -0.360 40.349 40.800 -0.152 0.000 0.947 158 D HN 0.742 nan 8.370 nan 0.000 0.494 159 W N 1.856 123.149 121.300 -0.011 0.000 2.387 159 W HA -0.058 4.589 4.660 -0.023 0.000 0.272 159 W C 2.434 178.941 176.519 -0.021 0.000 1.224 159 W CA 0.930 58.270 57.345 -0.009 0.000 1.210 159 W CB -0.359 29.105 29.460 0.007 0.000 1.125 159 W HN -0.063 nan 8.180 nan 0.000 0.572 160 A N 0.210 123.126 122.820 0.159 0.000 2.070 160 A HA -0.178 4.128 4.320 -0.023 0.000 0.220 160 A C 1.824 179.408 177.584 0.000 0.000 1.159 160 A CA 1.386 53.469 52.037 0.076 0.000 0.656 160 A CB -0.412 18.617 19.000 0.049 0.000 0.800 160 A HN 0.332 nan 8.150 nan 0.000 0.453 161 K N -0.805 119.565 120.400 -0.051 0.000 2.358 161 K HA 0.270 4.576 4.320 -0.023 0.000 0.197 161 K C -0.645 175.845 176.600 -0.182 0.000 1.025 161 K CA -0.063 56.138 56.287 -0.144 0.000 1.104 161 K CB 0.731 33.144 32.500 -0.146 0.000 0.855 161 K HN 0.262 nan 8.250 nan 0.000 0.531 162 V N 1.647 121.493 119.914 -0.113 0.000 2.547 162 V HA 0.319 4.425 4.120 -0.023 0.000 0.299 162 V C -0.240 175.851 176.094 -0.005 0.000 1.040 162 V CA -0.851 61.381 62.300 -0.113 0.000 0.913 162 V CB 2.062 33.756 31.823 -0.215 0.000 0.992 162 V HN -0.217 nan 8.190 nan 0.000 0.449 163 V N 5.127 125.041 119.914 -0.001 0.000 2.656 163 V HA 0.534 4.640 4.120 -0.023 0.000 0.307 163 V C -0.700 175.428 176.094 0.056 0.000 1.051 163 V CA -0.649 61.692 62.300 0.067 0.000 0.893 163 V CB 2.068 33.961 31.823 0.117 0.000 0.999 163 V HN 0.723 nan 8.190 nan 0.000 0.426 164 I N 3.858 124.468 120.570 0.067 0.000 2.377 164 I HA 0.799 4.955 4.170 -0.023 0.000 0.293 164 I C 0.223 176.349 176.117 0.015 0.000 0.987 164 I CA -0.393 60.931 61.300 0.041 0.000 1.185 164 I CB 1.352 39.386 38.000 0.058 0.000 1.341 164 I HN 0.737 nan 8.210 nan 0.000 0.455 165 A N 6.894 129.722 122.820 0.013 0.000 2.273 165 A HA 0.375 4.681 4.320 -0.023 0.000 0.315 165 A C -1.363 176.225 177.584 0.007 0.000 1.256 165 A CA -0.484 51.553 52.037 0.000 0.000 0.851 165 A CB 0.049 19.040 19.000 -0.014 0.000 1.172 165 A HN 0.655 nan 8.150 nan 0.000 0.508 166 Y N 2.175 122.413 120.300 -0.103 0.000 2.531 166 Y HA 0.367 4.903 4.550 -0.022 0.000 0.347 166 Y C 0.313 176.156 175.900 -0.096 0.000 1.024 166 Y CA 0.006 58.074 58.100 -0.052 0.000 1.306 166 Y CB 0.482 38.959 38.460 0.028 0.000 1.149 166 Y HN 0.689 nan 8.280 nan 0.000 0.527 167 E N 9.705 129.534 120.200 -0.617 0.000 2.873 167 E HA 0.299 4.635 4.350 -0.023 0.000 0.232 167 E C -2.882 173.294 176.600 -0.708 0.000 1.123 167 E CA -2.489 53.518 56.400 -0.654 0.000 0.809 167 E CB 0.799 30.273 29.700 -0.377 0.000 1.366 167 E HN 0.395 nan 8.360 nan 0.000 0.400 168 P HA -0.022 nan 4.420 nan 0.000 0.271 168 P C 1.032 177.872 177.300 -0.768 0.000 1.216 168 P CA -0.102 62.484 63.100 -0.856 0.000 0.771 168 P CB 1.731 32.749 31.700 -1.137 0.000 0.864 169 V N 3.665 123.306 119.914 -0.455 0.000 2.515 169 V HA -0.182 3.924 4.120 -0.023 0.000 0.250 169 V C 2.245 178.263 176.094 -0.127 0.000 1.058 169 V CA 1.669 63.818 62.300 -0.253 0.000 1.064 169 V CB -1.457 30.277 31.823 -0.149 0.000 0.675 169 V HN 0.714 nan 8.190 nan 0.000 0.461 170 W N 0.863 122.161 121.300 -0.004 0.000 2.468 170 W HA 0.038 4.684 4.660 -0.023 0.000 0.262 170 W C 1.789 178.327 176.519 0.032 0.000 1.241 170 W CA 0.834 58.193 57.345 0.023 0.000 1.232 170 W CB -0.724 28.755 29.460 0.032 0.000 1.124 170 W HN 0.315 nan 8.180 nan 0.000 0.597 171 A N 0.872 123.517 122.820 -0.291 0.000 2.308 171 A HA 0.254 4.560 4.320 -0.023 0.000 0.217 171 A C 0.811 178.331 177.584 -0.107 0.000 1.216 171 A CA -0.181 51.742 52.037 -0.190 0.000 0.864 171 A CB -0.504 18.217 19.000 -0.466 0.000 0.902 171 A HN 0.205 nan 8.150 nan 0.000 0.499 172 I N 0.651 121.156 120.570 -0.108 0.000 2.308 172 I HA 0.367 4.523 4.170 -0.023 0.000 0.293 172 I C 1.395 177.518 176.117 0.009 0.000 1.078 172 I CA 0.569 61.831 61.300 -0.063 0.000 1.292 172 I CB 0.359 38.319 38.000 -0.067 0.000 1.423 172 I HN 0.367 nan 8.210 nan 0.000 0.493 173 G N 4.160 112.970 108.800 0.016 0.000 2.155 173 G HA2 -0.335 3.611 3.960 -0.023 0.000 0.257 173 G HA3 -0.335 3.611 3.960 -0.023 0.000 0.257 173 G C 0.781 175.707 174.900 0.043 0.000 0.983 173 G CA 0.786 45.905 45.100 0.032 0.000 0.676 173 G HN 0.680 nan 8.290 nan 0.000 0.528 174 T N -3.441 111.149 114.554 0.059 0.000 3.014 174 T HA 0.451 4.787 4.350 -0.023 0.000 0.250 174 T C 2.420 177.168 174.700 0.081 0.000 1.060 174 T CA 1.611 63.757 62.100 0.078 0.000 1.040 174 T CB 0.522 69.461 68.868 0.118 0.000 0.971 174 T HN 2.104 nan 8.240 nan 0.000 0.497 175 G N 1.404 110.252 108.800 0.080 0.000 2.176 175 G HA2 -0.263 3.683 3.960 -0.023 0.000 0.253 175 G HA3 -0.263 3.683 3.960 -0.023 0.000 0.253 175 G C 0.142 175.108 174.900 0.110 0.000 0.979 175 G CA 0.215 45.364 45.100 0.081 0.000 0.641 175 G HN 0.744 nan 8.290 nan 0.000 0.530 176 K N 1.357 121.850 120.400 0.155 0.000 2.291 176 K HA 0.620 4.926 4.320 -0.023 0.000 0.242 176 K C 0.487 177.265 176.600 0.297 0.000 1.098 176 K CA -0.526 55.896 56.287 0.225 0.000 1.036 176 K CB 0.618 33.285 32.500 0.279 0.000 1.655 176 K HN 0.355 nan 8.250 nan 0.000 0.432 177 V N 3.004 123.052 119.914 0.223 0.000 2.843 177 V HA 0.360 4.466 4.120 -0.023 0.000 0.305 177 V C 0.123 176.390 176.094 0.288 0.000 1.065 177 V CA -0.019 62.422 62.300 0.235 0.000 1.116 177 V CB 0.614 32.531 31.823 0.157 0.000 0.968 177 V HN 0.864 nan 8.190 nan 0.000 0.487 178 A N 4.940 127.914 122.820 0.257 0.000 2.498 178 A HA 0.462 4.768 4.320 -0.023 0.000 0.239 178 A C 0.725 178.332 177.584 0.037 0.000 1.068 178 A CA 0.417 52.598 52.037 0.239 0.000 0.766 178 A CB -0.100 18.958 19.000 0.096 0.000 1.003 178 A HN 1.330 nan 8.150 nan 0.000 0.497 179 T N 0.576 115.178 114.554 0.081 0.000 2.856 179 T HA 0.280 4.616 4.350 -0.023 0.000 0.306 179 T C -1.770 172.897 174.700 -0.055 0.000 1.062 179 T CA -0.794 61.313 62.100 0.011 0.000 1.083 179 T CB 0.324 69.209 68.868 0.028 0.000 0.984 179 T HN 0.377 nan 8.240 nan 0.000 0.542 180 P HA -0.113 nan 4.420 nan 0.000 0.216 180 P C 1.568 178.826 177.300 -0.072 0.000 1.150 180 P CA 1.083 64.135 63.100 -0.081 0.000 0.843 180 P CB 0.007 31.679 31.700 -0.046 0.000 0.787 181 Q N -0.577 119.202 119.800 -0.035 0.000 2.084 181 Q HA -0.161 4.165 4.340 -0.023 0.000 0.202 181 Q C 2.302 178.300 176.000 -0.004 0.000 0.978 181 Q CA 1.561 57.352 55.803 -0.020 0.000 0.844 181 Q CB -0.891 27.843 28.738 -0.006 0.000 0.898 181 Q HN 0.410 nan 8.270 nan 0.000 0.426 182 Q N -0.421 119.396 119.800 0.030 0.000 2.079 182 Q HA -0.055 4.271 4.340 -0.023 0.000 0.200 182 Q C 2.094 178.150 176.000 0.094 0.000 0.974 182 Q CA 1.243 57.107 55.803 0.100 0.000 0.840 182 Q CB -0.232 28.632 28.738 0.210 0.000 0.898 182 Q HN 0.436 nan 8.270 nan 0.000 0.430 183 A N 0.830 123.653 122.820 0.006 0.000 1.877 183 A HA -0.282 4.024 4.320 -0.023 0.000 0.216 183 A C 2.051 179.538 177.584 -0.161 0.000 1.186 183 A CA 1.771 53.775 52.037 -0.056 0.000 0.620 183 A CB -0.638 18.157 19.000 -0.343 0.000 0.822 183 A HN 0.293 nan 8.150 nan 0.000 0.443 184 Q N 0.242 119.944 119.800 -0.164 0.000 2.096 184 Q HA -0.223 4.103 4.340 -0.023 0.000 0.204 184 Q C 1.942 177.915 176.000 -0.045 0.000 0.982 184 Q CA 2.422 58.150 55.803 -0.126 0.000 0.850 184 Q CB -0.442 28.238 28.738 -0.097 0.000 0.901 184 Q HN 0.759 nan 8.270 nan 0.000 0.422 185 E N -0.945 119.238 120.200 -0.028 0.000 2.058 185 E HA -0.218 4.118 4.350 -0.023 0.000 0.194 185 E C 1.769 178.347 176.600 -0.037 0.000 0.997 185 E CA 2.063 58.453 56.400 -0.016 0.000 0.801 185 E CB -0.194 29.506 29.700 0.000 0.000 0.746 185 E HN 0.669 nan 8.360 nan 0.000 0.450 186 T N -1.699 112.802 114.554 -0.089 0.000 2.737 186 T HA -0.167 4.169 4.350 -0.023 0.000 0.265 186 T C 1.702 176.319 174.700 -0.138 0.000 1.038 186 T CA 1.554 63.500 62.100 -0.256 0.000 1.144 186 T CB -0.670 67.690 68.868 -0.847 0.000 0.866 186 T HN 0.233 nan 8.240 nan 0.000 0.434 187 H N 2.021 120.977 119.070 -0.190 0.000 2.352 187 H HA 0.307 4.849 4.556 -0.024 0.000 0.299 187 H C 2.677 177.972 175.328 -0.055 0.000 1.097 187 H CA 1.353 57.352 56.048 -0.082 0.000 1.311 187 H CB -0.906 28.841 29.762 -0.025 0.000 1.377 187 H HN 0.579 nan 8.280 nan 0.000 0.504 188 A N 0.329 123.193 122.820 0.074 0.000 1.933 188 A HA -0.116 4.190 4.320 -0.023 0.000 0.218 188 A C 2.379 179.977 177.584 0.024 0.000 1.175 188 A CA 1.454 53.511 52.037 0.033 0.000 0.628 188 A CB -0.798 18.209 19.000 0.012 0.000 0.814 188 A HN 0.352 nan 8.150 nan 0.000 0.444 189 L N -0.133 121.096 121.223 0.010 0.000 2.017 189 L HA -0.102 4.224 4.340 -0.023 0.000 0.208 189 L C 2.261 179.162 176.870 0.051 0.000 1.073 189 L CA 1.717 56.570 54.840 0.023 0.000 0.745 189 L CB -0.336 41.719 42.059 -0.007 0.000 0.894 189 L HN 0.429 nan 8.230 nan 0.000 0.432 190 I N -0.759 119.816 120.570 0.009 0.000 2.163 190 I HA -0.327 3.829 4.170 -0.023 0.000 0.243 190 I C 2.754 178.924 176.117 0.088 0.000 1.085 190 I CA 1.566 62.882 61.300 0.026 0.000 1.347 190 I CB -0.364 37.613 38.000 -0.038 0.000 1.044 190 I HN 0.269 nan 8.210 nan 0.000 0.408 191 R N 0.393 120.922 120.500 0.049 0.000 2.073 191 R HA -0.118 4.208 4.340 -0.023 0.000 0.229 191 R C 2.488 178.807 176.300 0.031 0.000 1.120 191 R CA 1.530 57.649 56.100 0.032 0.000 0.967 191 R CB -0.048 30.261 30.300 0.015 0.000 0.862 191 R HN 0.218 nan 8.270 nan 0.000 0.436 192 S N 0.080 115.807 115.700 0.045 0.000 2.359 192 S HA -0.212 4.244 4.470 -0.023 0.000 0.224 192 S C 1.211 175.840 174.600 0.049 0.000 1.035 192 S CA 1.531 59.750 58.200 0.032 0.000 1.018 192 S CB -0.429 62.795 63.200 0.041 0.000 0.876 192 S HN 0.539 nan 8.310 nan 0.000 0.448 193 W N 2.091 123.356 121.300 -0.058 0.000 2.355 193 W HA -0.176 4.470 4.660 -0.023 0.000 0.309 193 W C 2.049 178.510 176.519 -0.097 0.000 1.206 193 W CA 1.263 58.574 57.345 -0.057 0.000 1.284 193 W CB -0.553 28.887 29.460 -0.033 0.000 1.145 193 W HN 0.003 nan 8.180 nan 0.000 0.502 194 V N -0.067 119.980 119.914 0.221 0.000 2.332 194 V HA -0.344 3.762 4.120 -0.023 0.000 0.248 194 V C 2.424 178.367 176.094 -0.252 0.000 1.055 194 V CA 2.151 64.418 62.300 -0.054 0.000 1.038 194 V CB -1.429 30.314 31.823 -0.133 0.000 0.651 194 V HN 0.329 nan 8.190 nan 0.000 0.450 195 S N -0.643 114.954 115.700 -0.173 0.000 2.356 195 S HA -0.220 4.236 4.470 -0.023 0.000 0.223 195 S C 2.312 176.782 174.600 -0.216 0.000 1.032 195 S CA 2.129 60.224 58.200 -0.175 0.000 1.005 195 S CB -0.333 62.800 63.200 -0.111 0.000 0.867 195 S HN 0.612 nan 8.310 nan 0.000 0.449 196 S N 0.064 115.613 115.700 -0.252 0.000 2.387 196 S HA 0.056 4.512 4.470 -0.023 0.000 0.226 196 S C 1.829 176.201 174.600 -0.379 0.000 1.026 196 S CA 0.725 58.758 58.200 -0.278 0.000 0.972 196 S CB -0.216 62.831 63.200 -0.255 0.000 0.814 196 S HN 0.426 nan 8.310 nan 0.000 0.477 197 K N 0.284 120.326 120.400 -0.597 0.000 2.242 197 K HA 0.254 4.560 4.320 -0.023 0.000 0.200 197 K C 1.579 177.918 176.600 -0.435 0.000 1.050 197 K CA 0.458 56.342 56.287 -0.672 0.000 0.981 197 K CB 0.047 31.709 32.500 -1.398 0.000 0.795 197 K HN 0.406 nan 8.250 nan 0.000 0.477 198 I N -0.883 119.444 120.570 -0.405 0.000 3.366 198 I HA 0.191 4.347 4.170 -0.023 0.000 0.267 198 I C 0.926 176.888 176.117 -0.259 0.000 1.149 198 I CA 0.507 61.617 61.300 -0.317 0.000 1.436 198 I CB 0.044 37.744 38.000 -0.501 0.000 1.379 198 I HN 0.058 nan 8.210 nan 0.000 0.460 199 G N -0.149 108.490 108.800 -0.270 0.000 2.376 199 G HA2 0.399 4.345 3.960 -0.023 0.000 0.302 199 G HA3 0.399 4.345 3.960 -0.023 0.000 0.302 199 G C 0.113 174.909 174.900 -0.173 0.000 1.586 199 G CA -0.062 44.924 45.100 -0.190 0.000 0.907 199 G HN 0.147 nan 8.290 nan 0.000 0.655 200 A N 0.081 122.826 122.820 -0.125 0.000 1.929 200 A HA 0.128 4.434 4.320 -0.023 0.000 0.216 200 A C 1.846 179.379 177.584 -0.085 0.000 1.176 200 A CA 2.464 54.441 52.037 -0.101 0.000 0.628 200 A CB -0.268 18.686 19.000 -0.078 0.000 0.816 200 A HN 0.560 nan 8.150 nan 0.000 0.444 201 D N -0.284 120.071 120.400 -0.076 0.000 2.123 201 D HA -0.073 4.553 4.640 -0.023 0.000 0.200 201 D C 2.094 178.355 176.300 -0.064 0.000 0.976 201 D CA 1.186 55.153 54.000 -0.055 0.000 0.831 201 D CB -0.357 40.419 40.800 -0.039 0.000 0.974 201 D HN 0.167 nan 8.370 nan 0.000 0.469 202 V N 1.509 121.362 119.914 -0.103 0.000 2.282 202 V HA -0.292 3.814 4.120 -0.023 0.000 0.249 202 V C 2.529 178.539 176.094 -0.141 0.000 1.057 202 V CA 2.012 64.229 62.300 -0.137 0.000 1.032 202 V CB -0.861 30.790 31.823 -0.287 0.000 0.645 202 V HN 0.198 nan 8.190 nan 0.000 0.447 203 A N 0.396 123.118 122.820 -0.164 0.000 1.877 203 A HA -0.116 4.190 4.320 -0.023 0.000 0.216 203 A C 2.427 179.976 177.584 -0.058 0.000 1.186 203 A CA 2.016 53.980 52.037 -0.122 0.000 0.620 203 A CB -1.284 17.646 19.000 -0.117 0.000 0.822 203 A HN 0.555 nan 8.150 nan 0.000 0.443 204 G N -1.024 107.747 108.800 -0.049 0.000 2.432 204 G HA2 -0.162 3.784 3.960 -0.023 0.000 0.219 204 G HA3 -0.162 3.784 3.960 -0.023 0.000 0.219 204 G C 1.422 176.319 174.900 -0.005 0.000 1.135 204 G CA 0.927 46.012 45.100 -0.025 0.000 0.767 204 G HN 0.504 nan 8.290 nan 0.000 0.550 205 E N -0.547 119.652 120.200 -0.001 0.000 2.318 205 E HA 0.071 4.407 4.350 -0.023 0.000 0.193 205 E C 0.720 177.347 176.600 0.045 0.000 0.998 205 E CA -0.419 55.995 56.400 0.024 0.000 0.859 205 E CB -0.060 29.657 29.700 0.029 0.000 0.812 205 E HN 0.308 nan 8.360 nan 0.000 0.492 206 L N 2.453 123.702 121.223 0.043 0.000 2.559 206 L HA -0.032 4.294 4.340 -0.023 0.000 0.274 206 L C -0.165 176.748 176.870 0.072 0.000 1.205 206 L CA 0.417 55.306 54.840 0.081 0.000 0.907 206 L CB 0.258 42.363 42.059 0.077 0.000 1.153 206 L HN -0.248 nan 8.230 nan 0.000 0.490 207 R N 5.655 126.208 120.500 0.089 0.000 2.298 207 R HA 0.491 4.817 4.340 -0.023 0.000 0.310 207 R C -0.750 175.586 176.300 0.061 0.000 1.068 207 R CA 0.155 56.302 56.100 0.078 0.000 0.957 207 R CB 0.354 30.712 30.300 0.096 0.000 1.003 207 R HN 0.605 nan 8.270 nan 0.000 0.454 208 I N 5.330 125.920 120.570 0.033 0.000 2.390 208 I HA 0.268 4.424 4.170 -0.023 0.000 0.283 208 I C -0.423 175.700 176.117 0.011 0.000 1.016 208 I CA -0.479 60.788 61.300 -0.054 0.000 1.151 208 I CB 0.793 38.682 38.000 -0.186 0.000 1.293 208 I HN 0.272 nan 8.210 nan 0.000 0.458 209 L N 5.386 126.627 121.223 0.031 0.000 2.360 209 L HA 0.453 4.779 4.340 -0.023 0.000 0.271 209 L C -0.662 176.374 176.870 0.278 0.000 1.057 209 L CA -0.937 53.970 54.840 0.111 0.000 0.803 209 L CB 1.016 43.108 42.059 0.055 0.000 1.207 209 L HN 0.440 nan 8.230 nan 0.000 0.445 210 Y N 0.419 120.875 120.300 0.260 0.000 2.342 210 Y HA 0.692 5.229 4.550 -0.023 0.000 0.334 210 Y C 0.059 176.123 175.900 0.272 0.000 1.067 210 Y CA -0.583 57.728 58.100 0.351 0.000 1.128 210 Y CB 1.807 40.481 38.460 0.357 0.000 1.200 210 Y HN 0.537 nan 8.280 nan 0.000 0.464 211 G N 1.617 109.806 108.800 -1.017 0.000 2.612 211 G HA2 0.561 4.507 3.960 -0.023 0.000 0.298 211 G HA3 0.561 4.507 3.960 -0.023 0.000 0.298 211 G C -0.788 173.500 174.900 -1.020 0.000 1.336 211 G CA -0.685 43.936 45.100 -0.797 0.000 0.953 211 G HN 1.421 nan 8.290 nan 0.000 0.482 212 G N -0.358 108.152 108.800 -0.485 0.000 2.881 212 G HA2 0.401 4.346 3.960 -0.023 0.000 0.597 212 G HA3 0.401 4.346 3.960 -0.023 0.000 0.597 212 G C 0.357 175.247 174.900 -0.016 0.000 1.188 212 G CA 0.211 45.150 45.100 -0.267 0.000 1.218 212 G HN 1.885 nan 8.290 nan 0.000 0.544 213 S N -1.875 113.835 115.700 0.016 0.000 3.561 213 S HA -0.225 4.231 4.470 -0.023 0.000 0.318 213 S C 1.018 175.677 174.600 0.098 0.000 1.181 213 S CA 0.750 58.992 58.200 0.070 0.000 0.916 213 S CB -1.509 61.745 63.200 0.090 0.000 0.966 213 S HN 1.853 nan 8.310 nan 0.000 0.550 214 V N 2.674 122.646 119.914 0.097 0.000 2.673 214 V HA 0.371 4.477 4.120 -0.023 0.000 0.303 214 V C 0.587 176.677 176.094 -0.007 0.000 1.046 214 V CA 0.433 62.755 62.300 0.037 0.000 1.126 214 V CB 0.605 32.421 31.823 -0.012 0.000 0.934 214 V HN 0.780 nan 8.190 nan 0.000 0.487 215 N N 2.920 121.587 118.700 -0.055 0.000 2.902 215 N HA 0.467 5.193 4.740 -0.023 0.000 0.268 215 N C 0.809 176.273 175.510 -0.077 0.000 1.450 215 N CA -0.197 52.834 53.050 -0.030 0.000 0.819 215 N CB 1.127 39.618 38.487 0.008 0.000 1.540 215 N HN 0.397 nan 8.380 nan 0.000 0.545 216 G N -0.324 108.455 108.800 -0.035 0.000 2.432 216 G HA2 -0.221 3.725 3.960 -0.023 0.000 0.219 216 G HA3 -0.221 3.725 3.960 -0.023 0.000 0.219 216 G C 0.937 175.805 174.900 -0.052 0.000 1.135 216 G CA 0.684 45.755 45.100 -0.048 0.000 0.767 216 G HN 0.591 nan 8.290 nan 0.000 0.550 217 K N 0.670 121.050 120.400 -0.034 0.000 2.116 217 K HA -0.048 4.258 4.320 -0.023 0.000 0.203 217 K C 2.094 178.674 176.600 -0.034 0.000 1.052 217 K CA 1.258 57.531 56.287 -0.025 0.000 0.952 217 K CB -0.034 32.461 32.500 -0.008 0.000 0.729 217 K HN 0.463 nan 8.250 nan 0.000 0.446 218 N N 0.213 118.883 118.700 -0.050 0.000 2.299 218 N HA 0.034 4.760 4.740 -0.023 0.000 0.187 218 N C 1.337 176.795 175.510 -0.087 0.000 1.099 218 N CA 0.634 53.655 53.050 -0.048 0.000 0.867 218 N CB 0.114 38.587 38.487 -0.023 0.000 0.974 218 N HN 0.002 nan 8.380 nan 0.000 0.477 219 A N 1.122 123.834 122.820 -0.180 0.000 1.930 219 A HA -0.057 4.249 4.320 -0.023 0.000 0.217 219 A C 2.309 179.885 177.584 -0.013 0.000 1.175 219 A CA 1.337 53.168 52.037 -0.343 0.000 0.627 219 A CB -0.588 18.070 19.000 -0.571 0.000 0.815 219 A HN 0.323 nan 8.150 nan 0.000 0.443 220 R N 0.357 120.866 120.500 0.014 0.000 2.073 220 R HA -0.129 4.197 4.340 -0.023 0.000 0.234 220 R C 2.330 178.711 176.300 0.136 0.000 1.134 220 R CA 2.783 58.938 56.100 0.092 0.000 0.952 220 R CB -1.147 29.173 30.300 0.034 0.000 0.850 220 R HN 0.566 nan 8.270 nan 0.000 0.433 221 T N -1.039 113.561 114.554 0.077 0.000 2.821 221 T HA -0.093 4.243 4.350 -0.023 0.000 0.267 221 T C 2.034 176.782 174.700 0.079 0.000 1.046 221 T CA 1.413 63.550 62.100 0.061 0.000 1.139 221 T CB -0.447 68.436 68.868 0.026 0.000 0.871 221 T HN 0.232 nan 8.240 nan 0.000 0.454 222 L N -0.668 120.626 121.223 0.117 0.000 2.012 222 L HA -0.048 4.278 4.340 -0.023 0.000 0.210 222 L C 2.635 179.627 176.870 0.203 0.000 1.073 222 L CA 1.813 56.745 54.840 0.153 0.000 0.748 222 L CB -0.691 41.528 42.059 0.266 0.000 0.891 222 L HN 0.236 nan 8.230 nan 0.000 0.431 223 Y N 0.404 120.859 120.300 0.259 0.000 2.333 223 Y HA -0.250 4.286 4.550 -0.023 0.000 0.290 223 Y C 2.606 178.530 175.900 0.040 0.000 1.144 223 Y CA 1.189 59.378 58.100 0.148 0.000 1.228 223 Y CB -0.025 38.556 38.460 0.202 0.000 0.985 223 Y HN 0.222 nan 8.280 nan 0.000 0.542 224 Q N 0.227 120.056 119.800 0.049 0.000 2.291 224 Q HA -0.124 4.202 4.340 -0.023 0.000 0.206 224 Q C 0.401 176.343 176.000 -0.097 0.000 0.976 224 Q CA 0.857 56.651 55.803 -0.015 0.000 0.875 224 Q CB -0.361 28.392 28.738 0.026 0.000 0.927 224 Q HN 0.505 nan 8.270 nan 0.000 0.450 225 Q N 0.533 120.255 119.800 -0.130 0.000 2.352 225 Q HA 0.030 4.356 4.340 -0.023 0.000 0.260 225 Q C 1.253 177.145 176.000 -0.181 0.000 0.976 225 Q CA 0.069 55.789 55.803 -0.138 0.000 0.881 225 Q CB 0.771 29.423 28.738 -0.144 0.000 1.235 225 Q HN 0.177 nan 8.270 nan 0.000 0.419 226 R N 2.089 122.514 120.500 -0.125 0.000 2.127 226 R HA -0.148 4.177 4.340 -0.023 0.000 0.238 226 R C 0.254 176.489 176.300 -0.108 0.000 1.134 226 R CA 1.994 58.029 56.100 -0.110 0.000 0.975 226 R CB 0.240 30.500 30.300 -0.066 0.000 0.865 226 R HN 0.509 nan 8.270 nan 0.000 0.447 227 D N -0.005 120.342 120.400 -0.088 0.000 2.424 227 D HA 0.120 4.746 4.640 -0.023 0.000 0.220 227 D C -0.747 175.584 176.300 0.051 0.000 1.150 227 D CA -0.001 53.991 54.000 -0.013 0.000 0.831 227 D CB 0.930 41.757 40.800 0.045 0.000 0.981 227 D HN 0.004 nan 8.370 nan 0.000 0.500 228 V N 1.405 121.247 119.914 -0.120 0.000 2.407 228 V HA 0.195 4.301 4.120 -0.023 0.000 0.278 228 V C 0.582 176.541 176.094 -0.226 0.000 1.037 228 V CA -0.377 61.844 62.300 -0.132 0.000 0.900 228 V CB 1.402 33.047 31.823 -0.298 0.000 0.983 228 V HN 0.024 nan 8.190 nan 0.000 0.459 229 N N 3.291 121.964 118.700 -0.045 0.000 2.235 229 N HA 0.528 5.254 4.740 -0.023 0.000 0.231 229 N C 0.408 175.971 175.510 0.087 0.000 1.177 229 N CA 0.318 53.384 53.050 0.027 0.000 0.874 229 N CB 1.161 39.681 38.487 0.056 0.000 1.097 229 N HN 0.931 nan 8.380 nan 0.000 0.518 230 G N 0.270 108.989 108.800 -0.134 0.000 2.302 230 G HA2 0.086 4.032 3.960 -0.023 0.000 0.276 230 G HA3 0.086 4.032 3.960 -0.023 0.000 0.276 230 G C -1.994 172.412 174.900 -0.824 0.000 1.316 230 G CA -1.007 43.837 45.100 -0.425 0.000 0.988 230 G HN 0.020 nan 8.290 nan 0.000 0.479 231 F N -0.749 119.288 119.950 0.145 0.000 2.601 231 F HA 0.758 5.270 4.527 -0.024 0.000 0.309 231 F C -0.238 175.606 175.800 0.074 0.000 1.089 231 F CA -0.836 57.238 58.000 0.125 0.000 0.940 231 F CB 2.220 41.287 39.000 0.113 0.000 1.273 231 F HN 0.524 nan 8.300 nan 0.000 0.450 232 L N 3.390 124.745 121.223 0.221 0.000 2.313 232 L HA 0.873 5.199 4.340 -0.023 0.000 0.283 232 L C -1.382 175.557 176.870 0.114 0.000 1.013 232 L CA -0.558 54.351 54.840 0.115 0.000 0.816 232 L CB 1.432 43.501 42.059 0.015 0.000 1.236 232 L HN 0.386 nan 8.230 nan 0.000 0.419 233 V N 5.631 125.632 119.914 0.146 0.000 2.531 233 V HA 0.683 4.789 4.120 -0.023 0.000 0.301 233 V C 0.555 176.708 176.094 0.099 0.000 1.034 233 V CA 0.057 62.451 62.300 0.156 0.000 0.865 233 V CB 0.909 32.926 31.823 0.323 0.000 0.995 233 V HN 0.890 nan 8.190 nan 0.000 0.424 234 G N 2.963 111.808 108.800 0.076 0.000 2.548 234 G HA2 0.289 4.235 3.960 -0.023 0.000 0.221 234 G HA3 0.289 4.235 3.960 -0.023 0.000 0.221 234 G C 1.398 176.358 174.900 0.100 0.000 1.796 234 G CA 0.710 45.855 45.100 0.075 0.000 0.889 234 G HN 0.915 nan 8.290 nan 0.000 0.599 235 G N 1.001 109.846 108.800 0.074 0.000 2.476 235 G HA2 0.012 3.958 3.960 -0.023 0.000 0.218 235 G HA3 0.012 3.958 3.960 -0.023 0.000 0.218 235 G C 1.923 176.874 174.900 0.085 0.000 1.164 235 G CA 1.826 46.965 45.100 0.066 0.000 0.768 235 G HN 0.820 nan 8.290 nan 0.000 0.560 236 A N 0.770 123.655 122.820 0.109 0.000 2.209 236 A HA 0.183 4.489 4.320 -0.023 0.000 0.212 236 A C 2.512 180.232 177.584 0.228 0.000 1.158 236 A CA 1.852 53.975 52.037 0.143 0.000 0.742 236 A CB -0.386 18.692 19.000 0.131 0.000 0.790 236 A HN 0.717 nan 8.150 nan 0.000 0.472 237 S N -0.715 115.114 115.700 0.216 0.000 2.562 237 S HA 0.131 4.587 4.470 -0.023 0.000 0.221 237 S C 1.161 175.913 174.600 0.254 0.000 0.975 237 S CA 0.408 58.712 58.200 0.174 0.000 0.918 237 S CB -0.425 62.749 63.200 -0.044 0.000 0.772 237 S HN 0.413 nan 8.310 nan 0.000 0.531 238 L N 0.529 121.830 121.223 0.130 0.000 2.629 238 L HA 0.392 4.718 4.340 -0.023 0.000 0.230 238 L C 0.227 177.080 176.870 -0.028 0.000 1.151 238 L CA 0.057 54.858 54.840 -0.064 0.000 0.924 238 L CB -0.117 41.855 42.059 -0.145 0.000 1.137 238 L HN 0.163 nan 8.230 nan 0.000 0.457 239 K N -1.030 119.430 120.400 0.100 0.000 2.443 239 K HA 0.379 4.685 4.320 -0.023 0.000 0.251 239 K C -2.012 174.701 176.600 0.188 0.000 0.972 239 K CA -1.854 54.492 56.287 0.097 0.000 0.833 239 K CB 1.718 34.271 32.500 0.088 0.000 1.317 239 K HN -0.421 nan 8.250 nan 0.000 0.441 240 P HA -0.261 nan 4.420 nan 0.000 0.218 240 P C 0.755 178.186 177.300 0.218 0.000 1.146 240 P CA 1.280 64.486 63.100 0.176 0.000 0.813 240 P CB 0.136 31.892 31.700 0.094 0.000 0.778 241 E N -1.265 119.038 120.200 0.172 0.000 2.401 241 E HA -0.221 4.115 4.350 -0.023 0.000 0.199 241 E C 1.631 178.337 176.600 0.176 0.000 1.023 241 E CA 0.414 56.896 56.400 0.137 0.000 0.859 241 E CB -1.201 28.552 29.700 0.089 0.000 0.780 241 E HN 0.178 nan 8.360 nan 0.000 0.523 242 F N 1.766 121.802 119.950 0.144 0.000 2.192 242 F HA -0.213 4.303 4.527 -0.018 0.000 0.301 242 F C 1.959 177.802 175.800 0.072 0.000 1.079 242 F CA 1.269 59.347 58.000 0.130 0.000 1.303 242 F CB -0.098 39.046 39.000 0.240 0.000 1.024 242 F HN -0.098 nan 8.300 nan 0.000 0.494 243 V N 0.210 120.203 119.914 0.131 0.000 2.407 243 V HA -0.287 3.819 4.120 -0.023 0.000 0.248 243 V C 2.015 178.062 176.094 -0.078 0.000 1.055 243 V CA 2.129 64.439 62.300 0.016 0.000 1.049 243 V CB -0.675 31.238 31.823 0.150 0.000 0.662 243 V HN 0.284 nan 8.190 nan 0.000 0.455 244 D N 0.054 120.427 120.400 -0.045 0.000 2.178 244 D HA -0.104 4.522 4.640 -0.023 0.000 0.201 244 D C 2.044 178.262 176.300 -0.137 0.000 0.980 244 D CA 1.263 55.224 54.000 -0.066 0.000 0.842 244 D CB -0.065 40.717 40.800 -0.031 0.000 0.948 244 D HN 0.421 nan 8.370 nan 0.000 0.472 245 I N 0.682 121.118 120.570 -0.224 0.000 2.286 245 I HA -0.185 3.971 4.170 -0.023 0.000 0.245 245 I C 2.401 178.340 176.117 -0.297 0.000 1.104 245 I CA 0.541 61.661 61.300 -0.300 0.000 1.397 245 I CB -0.117 37.665 38.000 -0.363 0.000 1.072 245 I HN -0.086 nan 8.210 nan 0.000 0.417 246 I N 0.769 121.076 120.570 -0.439 0.000 2.163 246 I HA -0.294 3.862 4.170 -0.023 0.000 0.243 246 I C 2.360 178.413 176.117 -0.107 0.000 1.085 246 I CA 1.308 62.411 61.300 -0.328 0.000 1.347 246 I CB -0.415 37.355 38.000 -0.384 0.000 1.044 246 I HN 0.144 nan 8.210 nan 0.000 0.408 247 K N 0.940 121.290 120.400 -0.083 0.000 2.283 247 K HA 0.006 4.312 4.320 -0.023 0.000 0.202 247 K C 2.012 178.541 176.600 -0.119 0.000 1.048 247 K CA 1.185 57.455 56.287 -0.029 0.000 0.948 247 K CB -0.510 31.974 32.500 -0.026 0.000 0.742 247 K HN 0.331 nan 8.250 nan 0.000 0.458 248 A N 1.333 124.080 122.820 -0.121 0.000 2.172 248 A HA -0.079 4.227 4.320 -0.023 0.000 0.216 248 A C 1.693 179.113 177.584 -0.274 0.000 1.154 248 A CA 1.561 53.533 52.037 -0.109 0.000 0.701 248 A CB -0.704 18.271 19.000 -0.042 0.000 0.789 248 A HN 0.388 nan 8.150 nan 0.000 0.465 249 T N -0.768 113.521 114.554 -0.442 0.000 3.366 249 T HA 0.271 4.607 4.350 -0.023 0.000 0.249 249 T C 0.427 174.542 174.700 -0.975 0.000 1.028 249 T CA -0.217 61.240 62.100 -1.072 0.000 0.938 249 T CB -0.662 67.896 68.868 -0.517 0.000 1.046 249 T HN 0.708 nan 8.240 nan 0.000 0.587 250 Q N 0.000 119.372 119.800 -0.714 0.000 2.315 250 Q HA 0.000 4.326 4.340 -0.023 0.000 0.214 250 Q CA 0.000 55.488 55.803 -0.526 0.000 1.022 250 Q CB 0.000 28.299 28.738 -0.732 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481