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 2v0t_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVLTPQ QAQEAHALIR 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 0.000 174.604 174.600 0.007 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.205 63.200 0.009 0.000 0.593 3 K N 3.448 123.859 120.400 0.019 0.000 2.245 3 K HA 0.705 5.026 4.320 0.000 0.000 0.234 3 K C -2.217 174.411 176.600 0.047 0.000 1.021 3 K CA -2.103 54.195 56.287 0.019 0.000 0.898 3 K CB 0.329 32.828 32.500 -0.002 0.000 1.163 3 K HN 0.395 nan 8.250 nan 0.000 0.459 4 P HA -0.090 nan 4.420 nan 0.000 0.272 4 P C -0.888 176.463 177.300 0.085 0.000 1.254 4 P CA -0.349 62.789 63.100 0.063 0.000 0.795 4 P CB 0.441 32.179 31.700 0.064 0.000 1.022 5 Q N 1.177 121.025 119.800 0.081 0.000 2.289 5 Q HA 0.114 4.454 4.340 0.000 0.000 0.273 5 Q C -1.965 174.089 176.000 0.090 0.000 1.029 5 Q CA -1.481 54.369 55.803 0.078 0.000 0.896 5 Q CB 0.248 29.021 28.738 0.060 0.000 1.182 5 Q HN 0.256 nan 8.270 nan 0.000 0.385 6 P HA 0.159 nan 4.420 nan 0.000 0.272 6 P C -0.706 176.601 177.300 0.011 0.000 1.230 6 P CA 0.235 63.390 63.100 0.092 0.000 0.788 6 P CB 0.759 32.500 31.700 0.068 0.000 0.949 7 I N 0.645 121.224 120.570 0.015 0.000 2.498 7 I HA 0.504 4.674 4.170 0.000 0.000 0.290 7 I C -0.134 175.967 176.117 -0.027 0.000 1.032 7 I CA -1.028 60.256 61.300 -0.026 0.000 1.073 7 I CB 2.146 40.180 38.000 0.057 0.000 1.251 7 I HN 0.273 nan 8.210 nan 0.000 0.426 8 A N 5.220 127.984 122.820 -0.094 0.000 2.293 8 A HA 0.841 5.162 4.320 0.000 0.000 0.312 8 A C -0.340 177.293 177.584 0.083 0.000 1.309 8 A CA -0.459 51.572 52.037 -0.009 0.000 0.839 8 A CB 0.706 19.567 19.000 -0.232 0.000 1.155 8 A HN 0.759 nan 8.150 nan 0.000 0.501 9 A N 2.102 125.034 122.820 0.188 0.000 2.304 9 A HA 0.754 5.074 4.320 0.000 0.000 0.323 9 A C 0.288 177.918 177.584 0.076 0.000 1.195 9 A CA 0.010 52.100 52.037 0.088 0.000 0.826 9 A CB 0.824 19.857 19.000 0.055 0.000 1.184 9 A HN 1.913 nan 8.150 nan 0.000 0.496 10 A N 2.942 125.621 122.820 -0.236 0.000 2.260 10 A HA 0.516 4.836 4.320 0.000 0.000 0.312 10 A C -0.012 177.343 177.584 -0.382 0.000 1.321 10 A CA -0.551 51.157 52.037 -0.548 0.000 0.928 10 A CB -0.245 18.091 19.000 -1.106 0.000 1.158 10 A HN 0.741 nan 8.150 nan 0.000 0.542 11 N N 3.093 121.703 118.700 -0.151 0.000 2.558 11 N HA 0.126 4.866 4.740 0.000 0.000 0.233 11 N C 0.124 175.668 175.510 0.057 0.000 1.038 11 N CA -0.659 52.345 53.050 -0.077 0.000 0.934 11 N CB 0.097 38.573 38.487 -0.019 0.000 1.175 11 N HN 0.679 nan 8.380 nan 0.000 0.512 12 W N 3.429 124.674 121.300 -0.091 0.000 2.825 12 W HA 0.079 4.739 4.660 0.000 0.000 0.243 12 W C 1.036 177.510 176.519 -0.075 0.000 1.293 12 W CA -0.221 57.076 57.345 -0.081 0.000 1.403 12 W CB -0.642 28.776 29.460 -0.069 0.000 1.134 12 W HN 0.526 nan 8.180 nan 0.000 0.666 13 K N -1.172 119.285 120.400 0.094 0.000 2.128 13 K HA -0.359 3.962 4.320 0.000 0.000 0.209 13 K C 0.440 177.062 176.600 0.037 0.000 1.577 13 K CA 1.398 57.684 56.287 -0.001 0.000 0.659 13 K CB -1.637 30.851 32.500 -0.022 0.000 0.684 13 K HN 0.065 nan 8.250 nan 0.000 0.906 14 C N 3.508 122.824 119.300 0.026 0.000 2.865 14 C HA 0.276 4.736 4.460 0.000 0.000 0.545 14 C C -0.702 174.313 174.990 0.041 0.000 1.154 14 C CA -0.366 58.672 59.018 0.033 0.000 1.375 14 C CB -2.244 25.513 27.740 0.028 0.000 1.627 14 C HN 0.341 nan 8.230 nan 0.000 0.623 15 N N 1.054 119.784 118.700 0.051 0.000 2.284 15 N HA 0.712 5.452 4.740 0.000 0.000 0.289 15 N C -0.575 174.896 175.510 -0.066 0.000 1.179 15 N CA 0.258 53.301 53.050 -0.011 0.000 0.774 15 N CB 2.160 40.611 38.487 -0.060 0.000 1.548 15 N HN 0.733 nan 8.380 nan 0.000 0.473 16 G N 0.179 108.900 108.800 -0.132 0.000 2.627 16 G HA2 0.035 3.995 3.960 0.000 0.000 0.680 16 G HA3 0.035 3.995 3.960 0.000 0.000 0.680 16 G C -0.794 173.988 174.900 -0.196 0.000 1.341 16 G CA -0.531 44.384 45.100 -0.308 0.000 0.835 16 G HN 0.687 nan 8.290 nan 0.000 0.643 17 S N 0.644 116.210 115.700 -0.224 0.000 2.718 17 S HA 0.610 5.080 4.470 0.000 0.000 0.300 17 S C 1.211 175.690 174.600 -0.201 0.000 1.117 17 S CA -0.013 58.118 58.200 -0.114 0.000 1.002 17 S CB 2.058 65.210 63.200 -0.080 0.000 1.092 17 S HN 0.805 nan 8.310 nan 0.000 0.542 18 Q N -0.242 119.516 119.800 -0.070 0.000 2.135 18 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 18 Q C 2.039 177.974 176.000 -0.109 0.000 0.981 18 Q CA 1.769 57.534 55.803 -0.064 0.000 0.856 18 Q CB -0.255 28.493 28.738 0.016 0.000 0.902 18 Q HN 0.753 nan 8.270 nan 0.000 0.425 19 Q N 0.090 119.828 119.800 -0.103 0.000 2.049 19 Q HA -0.118 4.222 4.340 0.000 0.000 0.198 19 Q C 2.152 178.057 176.000 -0.159 0.000 0.971 19 Q CA 1.865 57.603 55.803 -0.108 0.000 0.833 19 Q CB -0.151 28.539 28.738 -0.080 0.000 0.896 19 Q HN 0.402 nan 8.270 nan 0.000 0.434 20 S N -0.416 115.167 115.700 -0.195 0.000 2.382 20 S HA -0.129 4.341 4.470 0.000 0.000 0.228 20 S C 1.915 176.306 174.600 -0.348 0.000 1.027 20 S CA 1.211 59.264 58.200 -0.245 0.000 0.991 20 S CB -0.567 62.484 63.200 -0.248 0.000 0.823 20 S HN 0.428 nan 8.310 nan 0.000 0.469 21 L N 1.065 122.036 121.223 -0.420 0.000 2.156 21 L HA -0.005 4.335 4.340 0.000 0.000 0.208 21 L C 2.938 179.616 176.870 -0.320 0.000 1.095 21 L CA 1.074 55.592 54.840 -0.536 0.000 0.770 21 L CB -0.779 40.897 42.059 -0.639 0.000 0.914 21 L HN 0.347 nan 8.230 nan 0.000 0.439 22 S N -0.043 115.527 115.700 -0.216 0.000 2.356 22 S HA -0.193 4.277 4.470 0.000 0.000 0.223 22 S C 1.812 176.312 174.600 -0.167 0.000 1.032 22 S CA 1.416 59.530 58.200 -0.143 0.000 1.005 22 S CB -0.157 62.984 63.200 -0.098 0.000 0.867 22 S HN 0.474 nan 8.310 nan 0.000 0.449 23 E N 0.970 121.058 120.200 -0.186 0.000 2.077 23 E HA -0.109 4.242 4.350 0.000 0.000 0.193 23 E C 2.125 178.572 176.600 -0.255 0.000 0.989 23 E CA 0.804 57.095 56.400 -0.180 0.000 0.800 23 E CB -0.307 29.299 29.700 -0.157 0.000 0.746 23 E HN 0.373 nan 8.360 nan 0.000 0.452 24 L N 0.840 121.849 121.223 -0.356 0.000 1.989 24 L HA -0.239 4.102 4.340 0.000 0.000 0.211 24 L C 2.533 178.916 176.870 -0.810 0.000 1.071 24 L CA 1.257 55.748 54.840 -0.582 0.000 0.749 24 L CB -0.316 41.373 42.059 -0.616 0.000 0.890 24 L HN 0.195 nan 8.230 nan 0.000 0.431 25 I N -0.296 119.982 120.570 -0.486 0.000 2.208 25 I HA -0.350 3.820 4.170 0.000 0.000 0.245 25 I C 2.110 178.105 176.117 -0.203 0.000 1.097 25 I CA 1.345 62.467 61.300 -0.296 0.000 1.363 25 I CB -0.436 37.519 38.000 -0.075 0.000 1.051 25 I HN 0.305 nan 8.210 nan 0.000 0.413 26 D N 0.710 121.011 120.400 -0.164 0.000 2.123 26 D HA -0.198 4.442 4.640 0.000 0.000 0.196 26 D C 2.196 178.457 176.300 -0.066 0.000 0.992 26 D CA 1.104 55.049 54.000 -0.091 0.000 0.833 26 D CB -0.339 40.413 40.800 -0.081 0.000 0.954 26 D HN 0.264 nan 8.370 nan 0.000 0.455 27 L N -0.024 121.127 121.223 -0.120 0.000 2.017 27 L HA -0.200 4.140 4.340 0.000 0.000 0.208 27 L C 2.250 179.205 176.870 0.141 0.000 1.073 27 L CA 1.349 56.179 54.840 -0.017 0.000 0.745 27 L CB -0.282 41.746 42.059 -0.051 0.000 0.894 27 L HN -0.049 nan 8.230 nan 0.000 0.432 28 F N 0.652 120.574 119.950 -0.047 0.000 2.095 28 F HA -0.223 4.305 4.527 0.000 0.000 0.298 28 F C 2.525 178.240 175.800 -0.142 0.000 1.104 28 F CA 1.029 58.923 58.000 -0.175 0.000 1.232 28 F CB -1.611 37.070 39.000 -0.533 0.000 0.987 28 F HN 0.248 nan 8.300 nan 0.000 0.475 29 N N 0.127 118.883 118.700 0.093 0.000 2.205 29 N HA -0.149 4.591 4.740 0.000 0.000 0.186 29 N C 1.914 177.523 175.510 0.165 0.000 1.015 29 N CA 1.595 54.716 53.050 0.118 0.000 0.862 29 N CB -0.609 37.900 38.487 0.038 0.000 0.986 29 N HN 0.332 nan 8.380 nan 0.000 0.429 30 S N -1.459 114.319 115.700 0.130 0.000 2.593 30 S HA 0.099 4.569 4.470 0.000 0.000 0.217 30 S C 0.644 175.331 174.600 0.145 0.000 0.966 30 S CA -0.229 58.035 58.200 0.107 0.000 0.914 30 S CB -0.169 63.071 63.200 0.066 0.000 0.776 30 S HN -0.022 nan 8.310 nan 0.000 0.523 31 T N 3.083 117.766 114.554 0.215 0.000 2.817 31 T HA 0.358 4.708 4.350 0.000 0.000 0.293 31 T C -0.189 174.670 174.700 0.265 0.000 0.964 31 T CA -0.186 62.037 62.100 0.207 0.000 1.085 31 T CB 1.235 70.221 68.868 0.196 0.000 0.921 31 T HN 0.196 nan 8.240 nan 0.000 0.502 32 S N 3.272 119.079 115.700 0.180 0.000 2.474 32 S HA 0.380 4.850 4.470 0.000 0.000 0.276 32 S C 0.071 174.772 174.600 0.168 0.000 1.227 32 S CA -0.538 57.767 58.200 0.175 0.000 1.050 32 S CB -0.168 63.096 63.200 0.105 0.000 0.939 32 S HN 0.480 nan 8.310 nan 0.000 0.490 33 I N 3.801 124.497 120.570 0.210 0.000 2.382 33 I HA 0.333 4.503 4.170 0.000 0.000 0.286 33 I C 0.482 176.661 176.117 0.104 0.000 1.002 33 I CA -0.102 61.273 61.300 0.125 0.000 1.135 33 I CB 1.277 39.289 38.000 0.021 0.000 1.288 33 I HN 0.627 nan 8.210 nan 0.000 0.448 34 N N 4.602 123.373 118.700 0.119 0.000 2.416 34 N HA 0.167 4.907 4.740 0.000 0.000 0.267 34 N C -0.640 174.949 175.510 0.132 0.000 1.294 34 N CA -0.375 52.733 53.050 0.096 0.000 0.891 34 N CB 0.430 38.967 38.487 0.083 0.000 1.238 34 N HN 0.703 nan 8.380 nan 0.000 0.508 35 H N -2.540 116.528 119.070 -0.003 0.000 2.977 35 H HA 0.362 4.918 4.556 0.000 0.000 0.350 35 H C -1.580 173.733 175.328 -0.025 0.000 1.238 35 H CA -0.996 55.042 56.048 -0.017 0.000 1.124 35 H CB 1.063 30.806 29.762 -0.032 0.000 1.866 35 H HN -0.217 nan 8.280 nan 0.000 0.550 36 D N 1.488 121.816 120.400 -0.120 0.000 2.365 36 D HA 0.361 5.001 4.640 0.000 0.000 0.237 36 D C -1.172 174.980 176.300 -0.246 0.000 1.190 36 D CA -0.139 53.768 54.000 -0.155 0.000 0.867 36 D CB 0.763 41.550 40.800 -0.021 0.000 1.050 36 D HN 0.567 nan 8.370 nan 0.000 0.491 37 V N 3.381 123.084 119.914 -0.351 0.000 3.012 37 V HA 0.444 4.564 4.120 0.000 0.000 0.307 37 V C -1.729 174.201 176.094 -0.274 0.000 1.166 37 V CA -0.800 61.313 62.300 -0.310 0.000 0.974 37 V CB 2.222 33.768 31.823 -0.460 0.000 1.040 37 V HN 0.513 nan 8.190 nan 0.000 0.428 38 Q N 4.240 123.904 119.800 -0.228 0.000 2.360 38 Q HA 0.530 4.870 4.340 0.000 0.000 0.254 38 Q C -0.910 174.825 176.000 -0.441 0.000 0.975 38 Q CA -0.051 55.575 55.803 -0.295 0.000 0.912 38 Q CB 0.834 29.451 28.738 -0.202 0.000 1.212 38 Q HN 0.912 nan 8.270 nan 0.000 0.452 39 C N 3.283 122.193 119.300 -0.650 0.000 2.401 39 C HA 0.809 5.269 4.460 0.000 0.000 0.365 39 C C -0.374 174.177 174.990 -0.732 0.000 1.250 39 C CA -0.765 57.727 59.018 -0.877 0.000 2.131 39 C CB 0.569 27.180 27.740 -1.882 0.000 2.445 39 C HN 0.659 nan 8.230 nan 0.000 0.550 40 V N 3.169 122.787 119.914 -0.495 0.000 2.686 40 V HA 0.507 4.627 4.120 0.000 0.000 0.306 40 V C -0.609 175.323 176.094 -0.270 0.000 1.065 40 V CA -0.455 61.597 62.300 -0.413 0.000 0.894 40 V CB 1.865 33.420 31.823 -0.447 0.000 1.004 40 V HN 0.656 nan 8.190 nan 0.000 0.424 41 V N 3.624 123.391 119.914 -0.245 0.000 2.350 41 V HA 0.689 4.809 4.120 0.000 0.000 0.285 41 V C 0.375 176.210 176.094 -0.432 0.000 1.014 41 V CA -0.427 61.594 62.300 -0.465 0.000 0.831 41 V CB 1.698 33.252 31.823 -0.449 0.000 1.000 41 V HN 1.003 nan 8.190 nan 0.000 0.433 42 A N 4.344 126.879 122.820 -0.476 0.000 2.444 42 A HA 0.686 5.006 4.320 0.000 0.000 0.332 42 A C 0.544 177.977 177.584 -0.251 0.000 1.430 42 A CA -0.221 51.663 52.037 -0.256 0.000 0.975 42 A CB 0.232 19.144 19.000 -0.147 0.000 1.147 42 A HN 0.920 nan 8.150 nan 0.000 0.524 43 S N 1.833 117.463 115.700 -0.116 0.000 2.707 43 S HA 0.648 5.118 4.470 0.000 0.000 0.276 43 S C 0.602 175.266 174.600 0.107 0.000 1.179 43 S CA 0.166 58.475 58.200 0.181 0.000 0.992 43 S CB 0.581 64.001 63.200 0.366 0.000 1.030 43 S HN 1.272 nan 8.310 nan 0.000 0.554 44 T N -0.586 114.094 114.554 0.211 0.000 2.855 44 T HA 0.207 4.557 4.350 0.000 0.000 0.314 44 T C 0.780 175.468 174.700 -0.021 0.000 1.077 44 T CA -0.290 61.811 62.100 0.000 0.000 1.095 44 T CB -0.338 68.556 68.868 0.042 0.000 0.987 44 T HN 0.452 nan 8.240 nan 0.000 0.546 45 F N 1.223 121.170 119.950 -0.005 0.000 2.120 45 F HA -0.088 4.439 4.527 0.000 0.000 0.300 45 F C 2.695 178.436 175.800 -0.098 0.000 1.095 45 F CA 0.953 58.920 58.000 -0.054 0.000 1.249 45 F CB -1.369 37.577 39.000 -0.090 0.000 0.995 45 F HN 0.387 nan 8.300 nan 0.000 0.480 46 V N -0.836 119.082 119.914 0.006 0.000 2.469 46 V HA -0.299 3.821 4.120 0.000 0.000 0.251 46 V C 1.598 177.618 176.094 -0.124 0.000 1.064 46 V CA 2.174 64.379 62.300 -0.159 0.000 1.066 46 V CB -0.894 30.719 31.823 -0.350 0.000 0.667 46 V HN 0.466 nan 8.190 nan 0.000 0.461 47 H N -1.492 117.654 119.070 0.128 0.000 2.551 47 H HA 0.259 4.815 4.556 0.000 0.000 0.271 47 H C 1.930 177.376 175.328 0.198 0.000 0.984 47 H CA -0.187 55.952 56.048 0.152 0.000 1.164 47 H CB 0.146 30.008 29.762 0.168 0.000 1.437 47 H HN 0.289 nan 8.280 nan 0.000 0.550 48 L N 0.248 121.646 121.223 0.293 0.000 2.046 48 L HA -0.188 4.152 4.340 0.000 0.000 0.208 48 L C 2.671 179.795 176.870 0.424 0.000 1.077 48 L CA 1.048 56.094 54.840 0.344 0.000 0.747 48 L CB -0.357 41.915 42.059 0.356 0.000 0.896 48 L HN 0.411 nan 8.230 nan 0.000 0.432 49 A N -0.272 122.831 122.820 0.472 0.000 1.858 49 A HA -0.291 4.029 4.320 0.000 0.000 0.216 49 A C 2.351 180.066 177.584 0.218 0.000 1.190 49 A CA 2.082 54.362 52.037 0.405 0.000 0.617 49 A CB -0.593 18.651 19.000 0.406 0.000 0.827 49 A HN 0.422 nan 8.150 nan 0.000 0.443 50 M N -0.433 119.294 119.600 0.211 0.000 2.117 50 M HA -0.151 4.329 4.480 0.000 0.000 0.262 50 M C 1.989 178.375 176.300 0.143 0.000 1.065 50 M CA 2.281 57.675 55.300 0.156 0.000 1.114 50 M CB -0.441 32.262 32.600 0.171 0.000 1.361 50 M HN 0.462 nan 8.290 nan 0.000 0.408 51 T N 0.468 115.136 114.554 0.190 0.000 2.777 51 T HA -0.134 4.216 4.350 0.000 0.000 0.266 51 T C 1.744 176.515 174.700 0.119 0.000 1.040 51 T CA 1.367 63.570 62.100 0.172 0.000 1.141 51 T CB -0.175 68.822 68.868 0.216 0.000 0.868 51 T HN 0.416 nan 8.240 nan 0.000 0.444 52 K N 0.796 121.267 120.400 0.118 0.000 2.032 52 K HA -0.173 4.147 4.320 0.000 0.000 0.209 52 K C 2.464 179.083 176.600 0.032 0.000 1.048 52 K CA 1.648 57.970 56.287 0.058 0.000 0.927 52 K CB -0.102 32.402 32.500 0.007 0.000 0.712 52 K HN 0.428 nan 8.250 nan 0.000 0.441 53 E N 0.233 120.457 120.200 0.039 0.000 2.072 53 E HA -0.182 4.168 4.350 0.000 0.000 0.191 53 E C 1.867 178.482 176.600 0.026 0.000 0.985 53 E CA 1.187 57.601 56.400 0.024 0.000 0.801 53 E CB 0.241 29.961 29.700 0.033 0.000 0.750 53 E HN 0.200 nan 8.360 nan 0.000 0.452 54 R N -0.259 120.263 120.500 0.037 0.000 2.175 54 R HA 0.212 4.552 4.340 0.000 0.000 0.202 54 R C 0.675 176.988 176.300 0.021 0.000 1.018 54 R CA -0.183 55.932 56.100 0.024 0.000 1.029 54 R CB 0.121 30.433 30.300 0.021 0.000 0.959 54 R HN 0.193 nan 8.270 nan 0.000 0.480 55 L N 2.926 124.171 121.223 0.036 0.000 2.530 55 L HA 0.001 4.341 4.340 0.000 0.000 0.273 55 L C 0.576 177.468 176.870 0.037 0.000 1.141 55 L CA 0.442 55.298 54.840 0.028 0.000 0.905 55 L CB 0.823 42.911 42.059 0.049 0.000 1.202 55 L HN 0.217 nan 8.230 nan 0.000 0.473 56 S N 1.837 117.557 115.700 0.034 0.000 2.666 56 S HA 0.041 4.511 4.470 0.000 0.000 0.239 56 S C 0.562 175.202 174.600 0.066 0.000 1.031 56 S CA -0.423 57.801 58.200 0.040 0.000 1.015 56 S CB -0.080 63.129 63.200 0.014 0.000 0.981 56 S HN 0.684 nan 8.310 nan 0.000 0.547 57 H N 4.478 123.555 119.070 0.012 0.000 2.929 57 H HA 0.198 4.755 4.556 0.000 0.000 0.317 57 H C -1.581 173.836 175.328 0.148 0.000 1.031 57 H CA -0.853 55.245 56.048 0.084 0.000 1.466 57 H CB 1.394 31.219 29.762 0.106 0.000 1.482 57 H HN 0.123 nan 8.280 nan 0.000 0.561 58 P HA -0.148 nan 4.420 nan 0.000 0.218 58 P C 0.557 177.990 177.300 0.222 0.000 1.146 58 P CA 1.308 64.465 63.100 0.094 0.000 0.813 58 P CB 0.318 31.999 31.700 -0.031 0.000 0.778 59 K N -1.452 119.262 120.400 0.525 0.000 2.458 59 K HA 0.138 4.458 4.320 0.000 0.000 0.194 59 K C 0.081 176.637 176.600 -0.073 0.000 1.024 59 K CA 0.101 56.494 56.287 0.177 0.000 1.108 59 K CB -0.049 32.481 32.500 0.050 0.000 0.846 59 K HN 0.202 nan 8.250 nan 0.000 0.518 60 F N 0.984 120.932 119.950 -0.003 0.000 2.495 60 F HA 0.218 4.745 4.527 0.000 0.000 0.327 60 F C 0.225 175.942 175.800 -0.138 0.000 1.103 60 F CA -1.210 56.722 58.000 -0.113 0.000 0.949 60 F CB 1.558 40.529 39.000 -0.047 0.000 1.142 60 F HN -0.285 nan 8.300 nan 0.000 0.457 61 V N 2.260 122.086 119.914 -0.147 0.000 2.960 61 V HA 0.696 4.816 4.120 0.000 0.000 0.315 61 V C -0.368 175.631 176.094 -0.158 0.000 1.087 61 V CA -1.158 61.027 62.300 -0.192 0.000 0.982 61 V CB 1.887 33.423 31.823 -0.477 0.000 1.039 61 V HN 0.708 nan 8.190 nan 0.000 0.437 62 I N 0.824 121.365 120.570 -0.047 0.000 2.488 62 I HA 0.968 5.138 4.170 0.000 0.000 0.299 62 I C -0.001 176.161 176.117 0.075 0.000 0.984 62 I CA -0.531 60.769 61.300 0.001 0.000 1.250 62 I CB 1.502 39.544 38.000 0.069 0.000 1.389 62 I HN 1.018 nan 8.210 nan 0.000 0.488 63 A N 4.369 127.228 122.820 0.065 0.000 2.413 63 A HA 0.901 5.221 4.320 0.000 0.000 0.307 63 A C -0.391 177.266 177.584 0.120 0.000 1.087 63 A CA -0.595 51.546 52.037 0.174 0.000 0.750 63 A CB 1.457 20.559 19.000 0.170 0.000 1.296 63 A HN 1.129 nan 8.150 nan 0.000 0.423 64 A N -0.012 122.911 122.820 0.170 0.000 2.279 64 A HA 0.567 4.888 4.320 0.000 0.000 0.303 64 A C 0.410 177.973 177.584 -0.034 0.000 1.108 64 A CA -0.356 51.719 52.037 0.063 0.000 0.830 64 A CB 0.408 19.535 19.000 0.212 0.000 1.106 64 A HN 0.849 nan 8.150 nan 0.000 0.493 65 Q N -0.364 119.305 119.800 -0.218 0.000 2.360 65 Q HA 0.129 4.469 4.340 0.000 0.000 0.202 65 Q C -0.267 175.654 176.000 -0.131 0.000 0.915 65 Q CA 0.274 55.969 55.803 -0.180 0.000 0.943 65 Q CB 0.230 28.820 28.738 -0.247 0.000 1.064 65 Q HN 0.727 nan 8.270 nan 0.000 0.511 66 N N -0.884 117.756 118.700 -0.100 0.000 3.533 66 N HA 0.548 5.288 4.740 0.000 0.000 0.229 66 N C -2.198 173.431 175.510 0.198 0.000 1.418 66 N CA -0.008 53.063 53.050 0.036 0.000 0.880 66 N CB 1.128 39.642 38.487 0.046 0.000 1.415 66 N HN -0.018 nan 8.380 nan 0.000 0.491 67 A N 0.193 123.075 122.820 0.103 0.000 2.567 67 A HA 0.616 4.936 4.320 0.000 0.000 0.291 67 A C -1.341 176.202 177.584 -0.069 0.000 1.048 67 A CA -0.575 51.491 52.037 0.049 0.000 0.661 67 A CB 0.213 19.195 19.000 -0.030 0.000 1.288 67 A HN 0.845 nan 8.150 nan 0.000 0.424 68 I N -1.485 119.003 120.570 -0.136 0.000 2.793 68 I HA 0.773 4.943 4.170 0.000 0.000 0.313 68 I C 1.161 177.150 176.117 -0.213 0.000 0.998 68 I CA -0.362 60.809 61.300 -0.215 0.000 1.140 68 I CB 1.828 39.622 38.000 -0.344 0.000 1.327 68 I HN 0.838 nan 8.210 nan 0.000 0.491 69 A N 2.594 125.280 122.820 -0.223 0.000 1.877 69 A HA 0.046 4.366 4.320 0.000 0.000 0.216 69 A C 1.003 178.514 177.584 -0.122 0.000 1.186 69 A CA 1.397 53.335 52.037 -0.164 0.000 0.620 69 A CB -0.240 18.677 19.000 -0.137 0.000 0.822 69 A HN 0.709 nan 8.150 nan 0.000 0.443 70 K N -0.630 119.689 120.400 -0.135 0.000 2.477 70 K HA 0.507 4.827 4.320 0.000 0.000 0.255 70 K C -0.751 175.863 176.600 0.024 0.000 0.952 70 K CA -0.465 55.801 56.287 -0.034 0.000 0.826 70 K CB 1.769 34.279 32.500 0.017 0.000 1.331 70 K HN 0.154 nan 8.250 nan 0.000 0.437 71 S N -0.025 115.721 115.700 0.077 0.000 2.584 71 S HA 0.660 5.130 4.470 0.000 0.000 0.270 71 S C 0.488 175.240 174.600 0.254 0.000 1.346 71 S CA 0.534 58.814 58.200 0.133 0.000 1.018 71 S CB 0.782 64.023 63.200 0.069 0.000 0.899 71 S HN 0.815 nan 8.310 nan 0.000 0.542 72 G N -0.265 108.682 108.800 0.245 0.000 2.351 72 G HA2 0.425 4.385 3.960 0.000 0.000 0.279 72 G HA3 0.425 4.385 3.960 0.000 0.000 0.279 72 G C -1.179 173.588 174.900 -0.222 0.000 1.297 72 G CA -0.349 44.777 45.100 0.044 0.000 0.886 72 G HN 0.947 nan 8.290 nan 0.000 0.493 73 A N -0.110 122.306 122.820 -0.672 0.000 3.026 73 A HA 0.643 4.963 4.320 0.000 0.000 0.272 73 A C -0.648 176.449 177.584 -0.812 0.000 1.782 73 A CA 0.093 51.771 52.037 -0.598 0.000 1.451 73 A CB -1.265 17.458 19.000 -0.462 0.000 1.081 73 A HN 0.925 nan 8.150 nan 0.000 0.611 74 F N 0.259 120.186 119.950 -0.039 0.000 2.566 74 F HA 0.172 4.700 4.527 0.000 0.000 0.347 74 F C 0.689 176.457 175.800 -0.054 0.000 1.515 74 F CA -0.721 57.253 58.000 -0.043 0.000 1.103 74 F CB 0.166 39.137 39.000 -0.049 0.000 1.385 74 F HN 0.169 nan 8.300 nan 0.000 0.560 75 T N 0.970 115.550 114.554 0.042 0.000 2.819 75 T HA 0.293 4.643 4.350 0.000 0.000 0.282 75 T C 1.263 175.971 174.700 0.013 0.000 1.013 75 T CA 1.869 63.974 62.100 0.008 0.000 1.159 75 T CB 0.320 69.181 68.868 -0.012 0.000 1.007 75 T HN 0.975 nan 8.240 nan 0.000 0.514 76 G N 2.938 111.727 108.800 -0.018 0.000 2.258 76 G HA2 -0.194 3.766 3.960 0.000 0.000 0.233 76 G HA3 -0.194 3.766 3.960 0.000 0.000 0.233 76 G C 0.034 174.890 174.900 -0.073 0.000 1.006 76 G CA -0.304 44.773 45.100 -0.038 0.000 0.620 76 G HN 0.634 nan 8.290 nan 0.000 0.511 77 E N 0.066 120.230 120.200 -0.060 0.000 2.283 77 E HA 0.621 4.971 4.350 0.000 0.000 0.267 77 E C -0.114 176.340 176.600 -0.243 0.000 1.045 77 E CA -0.487 55.841 56.400 -0.119 0.000 0.884 77 E CB 2.135 31.803 29.700 -0.052 0.000 1.106 77 E HN 0.255 nan 8.360 nan 0.000 0.408 78 V N 1.681 121.347 119.914 -0.415 0.000 2.448 78 V HA 0.255 4.376 4.120 0.000 0.000 0.295 78 V C 0.222 176.147 176.094 -0.283 0.000 1.025 78 V CA -0.654 61.336 62.300 -0.518 0.000 0.859 78 V CB 1.658 32.738 31.823 -1.239 0.000 0.988 78 V HN 0.749 nan 8.190 nan 0.000 0.431 79 S N 4.649 120.242 115.700 -0.178 0.000 2.687 79 S HA 0.582 5.052 4.470 0.000 0.000 0.283 79 S C 0.966 175.527 174.600 -0.064 0.000 1.170 79 S CA -0.760 57.370 58.200 -0.116 0.000 1.008 79 S CB 1.312 64.470 63.200 -0.069 0.000 1.026 79 S HN 0.483 nan 8.310 nan 0.000 0.541 80 L N 0.657 121.832 121.223 -0.079 0.000 2.042 80 L HA -0.007 4.333 4.340 0.000 0.000 0.210 80 L C -0.770 176.194 176.870 0.157 0.000 1.076 80 L CA 1.284 56.100 54.840 -0.039 0.000 0.749 80 L CB -1.753 40.201 42.059 -0.175 0.000 0.893 80 L HN 0.521 nan 8.230 nan 0.000 0.432 81 P HA -0.158 nan 4.420 nan 0.000 0.218 81 P C 1.793 179.162 177.300 0.115 0.000 1.149 81 P CA 1.422 64.590 63.100 0.113 0.000 0.817 81 P CB 0.059 31.800 31.700 0.067 0.000 0.785 82 I N -1.524 119.094 120.570 0.079 0.000 2.252 82 I HA -0.206 3.965 4.170 0.000 0.000 0.245 82 I C 2.216 178.413 176.117 0.133 0.000 1.102 82 I CA 1.225 62.562 61.300 0.062 0.000 1.385 82 I CB -0.530 37.449 38.000 -0.035 0.000 1.064 82 I HN -0.102 nan 8.210 nan 0.000 0.414 83 L N 0.504 121.838 121.223 0.184 0.000 2.017 83 L HA -0.238 4.102 4.340 0.000 0.000 0.208 83 L C 2.633 179.701 176.870 0.330 0.000 1.073 83 L CA 1.475 56.505 54.840 0.317 0.000 0.745 83 L CB -0.626 41.693 42.059 0.433 0.000 0.894 83 L HN 0.188 nan 8.230 nan 0.000 0.432 84 K N 0.482 121.067 120.400 0.309 0.000 2.032 84 K HA -0.291 4.029 4.320 0.000 0.000 0.209 84 K C 1.796 178.461 176.600 0.109 0.000 1.048 84 K CA 2.291 58.650 56.287 0.120 0.000 0.927 84 K CB -0.179 32.397 32.500 0.127 0.000 0.712 84 K HN 0.230 nan 8.250 nan 0.000 0.441 85 D N -0.656 119.829 120.400 0.143 0.000 2.182 85 D HA -0.200 4.440 4.640 0.000 0.000 0.201 85 D C 1.458 177.866 176.300 0.181 0.000 0.986 85 D CA 0.935 55.015 54.000 0.133 0.000 0.847 85 D CB -0.070 40.808 40.800 0.130 0.000 0.942 85 D HN 0.249 nan 8.370 nan 0.000 0.467 86 F N -0.254 119.728 119.950 0.053 0.000 2.811 86 F HA 0.238 4.765 4.527 0.000 0.000 0.301 86 F C 1.757 177.589 175.800 0.053 0.000 1.151 86 F CA 0.935 58.969 58.000 0.058 0.000 1.412 86 F CB 0.358 39.406 39.000 0.080 0.000 1.113 86 F HN 0.118 nan 8.300 nan 0.000 0.579 87 G N 0.629 109.480 108.800 0.085 0.000 2.132 87 G HA2 -0.216 3.744 3.960 0.000 0.000 0.234 87 G HA3 -0.216 3.744 3.960 0.000 0.000 0.234 87 G C -0.276 174.654 174.900 0.050 0.000 0.989 87 G CA 0.182 45.285 45.100 0.004 0.000 0.676 87 G HN 0.202 nan 8.290 nan 0.000 0.522 88 V N 1.041 121.032 119.914 0.127 0.000 2.350 88 V HA 0.440 4.560 4.120 0.000 0.000 0.276 88 V C 1.000 177.080 176.094 -0.023 0.000 1.028 88 V CA 0.052 62.454 62.300 0.171 0.000 0.860 88 V CB 1.569 33.590 31.823 0.330 0.000 0.990 88 V HN 0.402 nan 8.190 nan 0.000 0.453 89 N N 2.733 121.419 118.700 -0.023 0.000 2.171 89 N HA 0.121 4.861 4.740 0.000 0.000 0.212 89 N C -0.677 174.805 175.510 -0.047 0.000 1.184 89 N CA -0.199 52.657 53.050 -0.323 0.000 0.888 89 N CB 0.560 38.945 38.487 -0.170 0.000 1.038 89 N HN 0.616 nan 8.380 nan 0.000 0.517 90 W N 1.077 122.435 121.300 0.096 0.000 2.689 90 W HA 0.626 5.286 4.660 0.000 0.000 0.340 90 W C -0.411 176.288 176.519 0.300 0.000 1.060 90 W CA -0.424 57.036 57.345 0.193 0.000 1.218 90 W CB 1.292 30.803 29.460 0.084 0.000 1.410 90 W HN -0.217 nan 8.180 nan 0.000 0.528 91 I N 1.935 122.748 120.570 0.404 0.000 2.692 91 I HA 0.418 4.588 4.170 0.000 0.000 0.293 91 I C -1.390 174.812 176.117 0.142 0.000 1.200 91 I CA -0.949 60.486 61.300 0.226 0.000 1.036 91 I CB 1.589 39.623 38.000 0.057 0.000 1.258 91 I HN 0.026 nan 8.210 nan 0.000 0.421 92 V N 7.595 127.570 119.914 0.101 0.000 2.465 92 V HA 0.483 4.603 4.120 0.000 0.000 0.279 92 V C -0.133 175.984 176.094 0.038 0.000 1.045 92 V CA -0.230 62.117 62.300 0.078 0.000 0.938 92 V CB 1.271 33.139 31.823 0.076 0.000 0.986 92 V HN 0.463 nan 8.190 nan 0.000 0.467 93 L N 3.156 124.395 121.223 0.027 0.000 2.409 93 L HA 0.731 5.071 4.340 0.000 0.000 0.262 93 L C 0.899 177.776 176.870 0.012 0.000 0.992 93 L CA -0.386 54.457 54.840 0.004 0.000 0.817 93 L CB 2.097 44.131 42.059 -0.043 0.000 1.350 93 L HN 0.818 nan 8.230 nan 0.000 0.411 94 G N 0.255 109.065 108.800 0.016 0.000 2.160 94 G HA2 -0.265 3.695 3.960 0.000 0.000 0.251 94 G HA3 -0.265 3.695 3.960 0.000 0.000 0.251 94 G C 0.314 175.217 174.900 0.005 0.000 1.008 94 G CA 0.121 45.223 45.100 0.003 0.000 0.724 94 G HN 0.793 nan 8.290 nan 0.000 0.514 95 H N 1.147 120.200 119.070 -0.028 0.000 3.038 95 H HA 0.166 4.722 4.556 0.000 0.000 0.338 95 H C 2.163 177.447 175.328 -0.073 0.000 1.041 95 H CA 1.252 57.274 56.048 -0.043 0.000 1.394 95 H CB 0.838 30.587 29.762 -0.023 0.000 1.357 95 H HN 0.452 nan 8.280 nan 0.000 0.600 96 S N 3.012 118.461 115.700 -0.419 0.000 2.402 96 S HA -0.218 4.252 4.470 0.000 0.000 0.233 96 S C 1.533 176.014 174.600 -0.199 0.000 1.030 96 S CA 1.695 59.733 58.200 -0.271 0.000 1.003 96 S CB -0.140 62.855 63.200 -0.341 0.000 0.813 96 S HN 0.770 nan 8.310 nan 0.000 0.477 97 E N 1.067 121.262 120.200 -0.009 0.000 2.072 97 E HA -0.041 4.309 4.350 0.000 0.000 0.191 97 E C 2.588 179.022 176.600 -0.277 0.000 0.985 97 E CA 0.979 57.213 56.400 -0.277 0.000 0.801 97 E CB -0.093 29.648 29.700 0.068 0.000 0.750 97 E HN 0.554 nan 8.360 nan 0.000 0.452 98 R N 0.529 121.069 120.500 0.067 0.000 2.090 98 R HA -0.008 4.332 4.340 0.000 0.000 0.228 98 R C 2.335 178.650 176.300 0.026 0.000 1.110 98 R CA 0.812 57.032 56.100 0.200 0.000 0.973 98 R CB -0.201 30.244 30.300 0.241 0.000 0.869 98 R HN 0.103 nan 8.270 nan 0.000 0.440 99 R N 0.531 121.002 120.500 -0.048 0.000 2.081 99 R HA -0.072 4.268 4.340 0.000 0.000 0.235 99 R C 2.300 178.524 176.300 -0.127 0.000 1.131 99 R CA 1.510 57.566 56.100 -0.074 0.000 0.960 99 R CB -0.300 29.948 30.300 -0.086 0.000 0.856 99 R HN 0.190 nan 8.270 nan 0.000 0.436 100 A N 0.248 122.915 122.820 -0.255 0.000 1.874 100 A HA -0.090 4.230 4.320 0.000 0.000 0.214 100 A C 1.547 178.988 177.584 -0.239 0.000 1.189 100 A CA 0.917 52.773 52.037 -0.302 0.000 0.615 100 A CB -0.327 18.368 19.000 -0.509 0.000 0.830 100 A HN 0.259 nan 8.150 nan 0.000 0.443 101 Y N -2.724 117.345 120.300 -0.384 0.000 2.476 101 Y HA 0.155 4.705 4.550 0.000 0.000 0.283 101 Y C 0.688 176.223 175.900 -0.608 0.000 1.109 101 Y CA -0.103 57.582 58.100 -0.692 0.000 1.246 101 Y CB -0.239 37.438 38.460 -1.306 0.000 1.068 101 Y HN 0.400 nan 8.280 nan 0.000 0.552 102 Y N -0.966 119.419 120.300 0.142 0.000 2.715 102 Y HA 0.538 5.088 4.550 0.000 0.000 0.255 102 Y C 1.471 177.403 175.900 0.053 0.000 1.139 102 Y CA -1.070 57.088 58.100 0.097 0.000 1.151 102 Y CB 0.642 39.160 38.460 0.097 0.000 1.201 102 Y HN 0.132 nan 8.280 nan 0.000 0.556 103 G N 0.573 109.439 108.800 0.110 0.000 2.153 103 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 103 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 103 G C -0.042 174.888 174.900 0.050 0.000 0.994 103 G CA -0.017 45.126 45.100 0.071 0.000 0.698 103 G HN 0.462 nan 8.290 nan 0.000 0.521 104 E N 1.981 122.209 120.200 0.046 0.000 1.963 104 E HA 0.357 4.707 4.350 0.000 0.000 0.274 104 E C 1.256 177.855 176.600 -0.002 0.000 1.061 104 E CA 0.262 56.677 56.400 0.024 0.000 0.847 104 E CB 0.369 30.090 29.700 0.036 0.000 1.083 104 E HN 0.535 nan 8.360 nan 0.000 0.402 105 T N 0.392 114.944 114.554 -0.003 0.000 2.667 105 T HA 0.038 4.388 4.350 0.000 0.000 0.305 105 T C 1.222 175.910 174.700 -0.019 0.000 1.022 105 T CA -0.645 61.448 62.100 -0.012 0.000 0.995 105 T CB 0.640 69.504 68.868 -0.007 0.000 1.026 105 T HN 0.175 nan 8.240 nan 0.000 0.527 106 N N 0.744 119.430 118.700 -0.023 0.000 2.149 106 N HA -0.104 4.636 4.740 0.000 0.000 0.188 106 N C 1.781 177.275 175.510 -0.026 0.000 1.019 106 N CA 1.406 54.439 53.050 -0.029 0.000 0.857 106 N CB -0.498 37.971 38.487 -0.029 0.000 0.997 106 N HN 0.674 nan 8.380 nan 0.000 0.426 107 E N 0.401 120.590 120.200 -0.019 0.000 2.076 107 E HA 0.100 4.450 4.350 0.000 0.000 0.190 107 E C 2.100 178.686 176.600 -0.024 0.000 0.979 107 E CA 0.257 56.647 56.400 -0.017 0.000 0.807 107 E CB -0.169 29.526 29.700 -0.009 0.000 0.761 107 E HN 0.327 nan 8.360 nan 0.000 0.454 108 I N 0.099 120.656 120.570 -0.021 0.000 2.226 108 I HA -0.271 3.899 4.170 0.000 0.000 0.245 108 I C 1.995 178.090 176.117 -0.037 0.000 1.100 108 I CA 0.772 62.056 61.300 -0.027 0.000 1.374 108 I CB -0.189 37.801 38.000 -0.016 0.000 1.057 108 I HN 0.009 nan 8.210 nan 0.000 0.413 109 V N 1.031 120.925 119.914 -0.034 0.000 2.287 109 V HA -0.338 3.783 4.120 0.000 0.000 0.248 109 V C 2.731 178.791 176.094 -0.057 0.000 1.053 109 V CA 2.073 64.348 62.300 -0.042 0.000 1.027 109 V CB -1.147 30.652 31.823 -0.039 0.000 0.646 109 V HN 0.517 nan 8.190 nan 0.000 0.447 110 A N 0.030 122.819 122.820 -0.052 0.000 1.883 110 A HA -0.293 4.027 4.320 0.000 0.000 0.217 110 A C 1.998 179.542 177.584 -0.067 0.000 1.186 110 A CA 2.262 54.264 52.037 -0.058 0.000 0.624 110 A CB -0.731 18.246 19.000 -0.037 0.000 0.822 110 A HN 0.557 nan 8.150 nan 0.000 0.444 111 D N -0.337 120.029 120.400 -0.057 0.000 2.117 111 D HA -0.115 4.525 4.640 0.000 0.000 0.197 111 D C 1.964 178.214 176.300 -0.084 0.000 0.987 111 D CA 1.397 55.359 54.000 -0.063 0.000 0.829 111 D CB -0.289 40.480 40.800 -0.053 0.000 0.961 111 D HN 0.505 nan 8.370 nan 0.000 0.460 112 K N 0.375 120.721 120.400 -0.090 0.000 2.057 112 K HA -0.083 4.238 4.320 0.000 0.000 0.207 112 K C 2.210 178.731 176.600 -0.132 0.000 1.049 112 K CA 0.657 56.876 56.287 -0.113 0.000 0.931 112 K CB -0.182 32.258 32.500 -0.099 0.000 0.714 112 K HN 0.001 nan 8.250 nan 0.000 0.440 113 V N 1.452 121.294 119.914 -0.120 0.000 2.287 113 V HA -0.285 3.836 4.120 0.000 0.000 0.248 113 V C 2.393 178.400 176.094 -0.145 0.000 1.053 113 V CA 2.129 64.346 62.300 -0.139 0.000 1.027 113 V CB -0.728 31.009 31.823 -0.143 0.000 0.646 113 V HN 0.380 nan 8.190 nan 0.000 0.447 114 A N -0.115 122.629 122.820 -0.127 0.000 1.902 114 A HA -0.122 4.199 4.320 0.000 0.000 0.217 114 A C 2.419 179.948 177.584 -0.093 0.000 1.181 114 A CA 2.149 54.119 52.037 -0.111 0.000 0.623 114 A CB -0.814 18.135 19.000 -0.085 0.000 0.818 114 A HN 0.585 nan 8.150 nan 0.000 0.443 115 A N -0.214 122.549 122.820 -0.096 0.000 1.902 115 A HA 0.166 4.486 4.320 0.000 0.000 0.217 115 A C 2.492 180.017 177.584 -0.100 0.000 1.181 115 A CA 2.086 54.070 52.037 -0.089 0.000 0.623 115 A CB -0.955 17.984 19.000 -0.103 0.000 0.818 115 A HN 1.033 nan 8.150 nan 0.000 0.443 116 A N -0.578 122.146 122.820 -0.160 0.000 1.898 116 A HA 0.039 4.359 4.320 0.000 0.000 0.216 116 A C 2.226 179.801 177.584 -0.015 0.000 1.181 116 A CA 1.693 53.600 52.037 -0.215 0.000 0.620 116 A CB -0.908 17.879 19.000 -0.355 0.000 0.819 116 A HN 0.372 nan 8.150 nan 0.000 0.442 117 V N 0.026 119.905 119.914 -0.057 0.000 2.295 117 V HA -0.266 3.854 4.120 0.000 0.000 0.246 117 V C 3.066 179.155 176.094 -0.008 0.000 1.049 117 V CA 1.970 64.243 62.300 -0.044 0.000 1.024 117 V CB -1.324 30.430 31.823 -0.116 0.000 0.648 117 V HN 0.606 nan 8.190 nan 0.000 0.447 118 A N -0.574 122.236 122.820 -0.017 0.000 1.978 118 A HA -0.246 4.074 4.320 0.000 0.000 0.220 118 A C 2.488 180.093 177.584 0.035 0.000 1.170 118 A CA 2.278 54.314 52.037 -0.001 0.000 0.636 118 A CB -0.646 18.348 19.000 -0.011 0.000 0.810 118 A HN 0.524 nan 8.150 nan 0.000 0.448 119 S N -2.028 113.722 115.700 0.083 0.000 2.527 119 S HA 0.317 4.787 4.470 0.000 0.000 0.222 119 S C 1.270 175.968 174.600 0.164 0.000 0.985 119 S CA 1.371 59.663 58.200 0.153 0.000 0.921 119 S CB -0.245 63.097 63.200 0.236 0.000 0.772 119 S HN 1.844 nan 8.310 nan 0.000 0.529 120 G N -0.023 108.854 108.800 0.127 0.000 2.154 120 G HA2 -0.163 3.797 3.960 0.000 0.000 0.186 120 G HA3 -0.163 3.797 3.960 0.000 0.000 0.186 120 G C -0.116 174.754 174.900 -0.051 0.000 1.000 120 G CA -0.286 44.821 45.100 0.011 0.000 0.664 120 G HN 0.390 nan 8.290 nan 0.000 0.513 121 F N 1.236 121.118 119.950 -0.114 0.000 2.418 121 F HA 0.660 5.187 4.527 0.000 0.000 0.341 121 F C 1.245 176.858 175.800 -0.311 0.000 1.120 121 F CA -0.509 57.387 58.000 -0.172 0.000 1.232 121 F CB 0.700 39.628 39.000 -0.121 0.000 1.175 121 F HN -0.085 nan 8.300 nan 0.000 0.569 122 M N 3.217 122.571 119.600 -0.410 0.000 2.162 122 M HA 0.252 4.733 4.480 0.000 0.000 0.356 122 M C -0.800 175.211 176.300 -0.482 0.000 1.303 122 M CA -0.258 54.580 55.300 -0.770 0.000 1.116 122 M CB 0.730 32.130 32.600 -2.000 0.000 1.632 122 M HN 0.149 nan 8.290 nan 0.000 0.469 123 V N 5.860 125.596 119.914 -0.297 0.000 2.409 123 V HA 0.449 4.569 4.120 0.000 0.000 0.291 123 V C 0.073 176.134 176.094 -0.056 0.000 1.020 123 V CA -0.647 61.581 62.300 -0.120 0.000 0.848 123 V CB 1.863 33.615 31.823 -0.119 0.000 0.990 123 V HN 0.667 nan 8.190 nan 0.000 0.430 124 I N 4.649 125.249 120.570 0.051 0.000 2.281 124 I HA 0.510 4.680 4.170 0.000 0.000 0.293 124 I C 0.676 176.819 176.117 0.043 0.000 1.085 124 I CA -0.037 61.317 61.300 0.090 0.000 1.257 124 I CB 1.028 39.131 38.000 0.172 0.000 1.430 124 I HN 0.683 nan 8.210 nan 0.000 0.489 125 A N 6.390 129.217 122.820 0.012 0.000 2.260 125 A HA 0.534 4.854 4.320 0.000 0.000 0.308 125 A C -0.324 177.259 177.584 -0.002 0.000 1.254 125 A CA -0.382 51.647 52.037 -0.013 0.000 0.874 125 A CB 0.312 19.282 19.000 -0.050 0.000 1.153 125 A HN 0.769 nan 8.150 nan 0.000 0.527 126 C N 3.407 122.696 119.300 -0.020 0.000 2.350 126 C HA 0.755 5.215 4.460 0.000 0.000 0.348 126 C C 0.416 175.367 174.990 -0.065 0.000 1.260 126 C CA -0.435 58.551 59.018 -0.053 0.000 1.966 126 C CB -0.789 26.885 27.740 -0.109 0.000 2.380 126 C HN 0.781 nan 8.230 nan 0.000 0.535 127 I N 0.348 120.884 120.570 -0.056 0.000 3.095 127 I HA 1.030 5.200 4.170 0.000 0.000 0.310 127 I C -0.252 175.850 176.117 -0.026 0.000 1.196 127 I CA -0.537 60.744 61.300 -0.032 0.000 0.985 127 I CB 2.350 40.351 38.000 0.002 0.000 1.250 127 I HN 0.849 nan 8.210 nan 0.000 0.446 128 G N 2.228 111.038 108.800 0.016 0.000 2.368 128 G HA2 0.287 4.247 3.960 0.000 0.000 0.301 128 G HA3 0.287 4.247 3.960 0.000 0.000 0.301 128 G C -1.760 173.184 174.900 0.074 0.000 1.640 128 G CA -0.684 44.439 45.100 0.039 0.000 0.941 128 G HN 1.006 nan 8.290 nan 0.000 0.695 129 E N 0.583 120.906 120.200 0.204 0.000 2.319 129 E HA 0.610 4.960 4.350 0.000 0.000 0.268 129 E C 0.557 177.284 176.600 0.213 0.000 1.050 129 E CA 0.017 56.515 56.400 0.164 0.000 0.878 129 E CB 1.330 31.112 29.700 0.136 0.000 1.066 129 E HN 0.824 nan 8.360 nan 0.000 0.406 130 T N -0.207 114.427 114.554 0.132 0.000 2.824 130 T HA 0.177 4.527 4.350 0.000 0.000 0.277 130 T C 1.226 176.039 174.700 0.189 0.000 0.975 130 T CA -0.468 61.725 62.100 0.155 0.000 0.966 130 T CB 0.766 69.676 68.868 0.069 0.000 1.054 130 T HN 0.470 nan 8.240 nan 0.000 0.533 131 L N 0.632 121.989 121.223 0.224 0.000 2.056 131 L HA 0.015 4.355 4.340 0.000 0.000 0.207 131 L C 2.882 179.778 176.870 0.043 0.000 1.078 131 L CA 1.629 56.570 54.840 0.170 0.000 0.749 131 L CB -1.093 41.100 42.059 0.224 0.000 0.901 131 L HN 0.837 nan 8.230 nan 0.000 0.433 132 Q N -0.346 119.480 119.800 0.043 0.000 2.133 132 Q HA -0.286 4.054 4.340 0.000 0.000 0.208 132 Q C 2.044 178.039 176.000 -0.009 0.000 0.991 132 Q CA 2.505 58.317 55.803 0.014 0.000 0.867 132 Q CB -0.159 28.589 28.738 0.017 0.000 0.911 132 Q HN 0.692 nan 8.270 nan 0.000 0.417 133 E N -0.279 119.916 120.200 -0.009 0.000 2.140 133 E HA -0.121 4.229 4.350 0.000 0.000 0.191 133 E C 1.857 178.417 176.600 -0.067 0.000 0.973 133 E CA 0.720 57.104 56.400 -0.026 0.000 0.829 133 E CB 0.028 29.724 29.700 -0.008 0.000 0.781 133 E HN 0.242 nan 8.360 nan 0.000 0.466 134 R N 1.255 121.685 120.500 -0.117 0.000 2.237 134 R HA -0.072 4.268 4.340 0.000 0.000 0.219 134 R C 1.550 177.730 176.300 -0.201 0.000 1.080 134 R CA 1.242 57.199 56.100 -0.238 0.000 0.995 134 R CB 0.018 29.992 30.300 -0.543 0.000 0.875 134 R HN -0.031 nan 8.270 nan 0.000 0.462 135 E N 0.555 120.678 120.200 -0.128 0.000 2.102 135 E HA -0.009 4.341 4.350 0.000 0.000 0.190 135 E C 1.429 177.990 176.600 -0.065 0.000 0.971 135 E CA 1.445 57.790 56.400 -0.091 0.000 0.821 135 E CB 0.208 29.875 29.700 -0.054 0.000 0.777 135 E HN 0.494 nan 8.360 nan 0.000 0.460 136 S N -0.593 115.076 115.700 -0.051 0.000 2.653 136 S HA 0.084 4.555 4.470 0.000 0.000 0.233 136 S C 1.406 175.981 174.600 -0.042 0.000 0.970 136 S CA 0.476 58.653 58.200 -0.038 0.000 0.947 136 S CB -0.475 62.709 63.200 -0.027 0.000 0.771 136 S HN 0.357 nan 8.310 nan 0.000 0.538 137 G N 1.343 110.108 108.800 -0.058 0.000 2.225 137 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 137 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 137 G C 0.213 175.082 174.900 -0.051 0.000 1.060 137 G CA 0.062 45.127 45.100 -0.057 0.000 0.833 137 G HN 0.574 nan 8.290 nan 0.000 0.498 138 R N -0.893 119.574 120.500 -0.056 0.000 2.617 138 R HA 0.222 4.562 4.340 0.000 0.000 0.432 138 R C 1.797 178.071 176.300 -0.043 0.000 1.018 138 R CA 0.306 56.381 56.100 -0.042 0.000 1.077 138 R CB -0.008 30.274 30.300 -0.030 0.000 1.394 138 R HN 0.232 nan 8.270 nan 0.000 0.608 139 T N 0.763 115.281 114.554 -0.060 0.000 2.607 139 T HA -0.252 4.098 4.350 0.000 0.000 0.267 139 T C 2.032 176.718 174.700 -0.023 0.000 1.049 139 T CA 2.104 64.180 62.100 -0.041 0.000 1.162 139 T CB -0.061 68.772 68.868 -0.060 0.000 0.863 139 T HN 0.468 nan 8.240 nan 0.000 0.424 140 A N 0.931 123.731 122.820 -0.034 0.000 1.892 140 A HA -0.127 4.193 4.320 0.000 0.000 0.218 140 A C 2.607 180.166 177.584 -0.043 0.000 1.188 140 A CA 1.962 53.978 52.037 -0.035 0.000 0.631 140 A CB -1.225 17.761 19.000 -0.022 0.000 0.822 140 A HN 0.366 nan 8.150 nan 0.000 0.447 141 V N -0.455 119.440 119.914 -0.032 0.000 2.252 141 V HA -0.281 3.839 4.120 0.000 0.000 0.249 141 V C 2.567 178.633 176.094 -0.047 0.000 1.056 141 V CA 2.163 64.444 62.300 -0.033 0.000 1.022 141 V CB -1.028 30.782 31.823 -0.021 0.000 0.641 141 V HN 0.390 nan 8.190 nan 0.000 0.445 142 V N 0.432 120.325 119.914 -0.035 0.000 2.223 142 V HA -0.224 3.896 4.120 0.000 0.000 0.244 142 V C 2.596 178.659 176.094 -0.050 0.000 1.045 142 V CA 2.365 64.647 62.300 -0.030 0.000 1.000 142 V CB -0.658 31.162 31.823 -0.006 0.000 0.635 142 V HN 0.549 nan 8.190 nan 0.000 0.445 143 V N -1.010 118.882 119.914 -0.037 0.000 2.427 143 V HA -0.166 3.954 4.120 0.000 0.000 0.248 143 V C 2.143 178.127 176.094 -0.182 0.000 1.051 143 V CA 1.880 64.149 62.300 -0.050 0.000 1.048 143 V CB -0.675 31.174 31.823 0.042 0.000 0.666 143 V HN 0.473 nan 8.190 nan 0.000 0.456 144 L N 0.415 121.498 121.223 -0.235 0.000 2.141 144 L HA -0.092 4.248 4.340 0.000 0.000 0.209 144 L C 2.800 179.402 176.870 -0.447 0.000 1.094 144 L CA 1.957 56.513 54.840 -0.472 0.000 0.763 144 L CB -1.143 40.678 42.059 -0.397 0.000 0.908 144 L HN 0.361 nan 8.230 nan 0.000 0.437 145 T N -0.745 113.676 114.554 -0.221 0.000 2.746 145 T HA -0.212 4.138 4.350 0.000 0.000 0.267 145 T C 1.916 176.528 174.700 -0.147 0.000 1.039 145 T CA 1.267 63.282 62.100 -0.142 0.000 1.142 145 T CB -0.130 68.695 68.868 -0.072 0.000 0.866 145 T HN 0.382 nan 8.240 nan 0.000 0.444 146 Q N 0.143 119.857 119.800 -0.143 0.000 2.084 146 Q HA 0.016 4.356 4.340 0.000 0.000 0.202 146 Q C 2.339 178.250 176.000 -0.147 0.000 0.978 146 Q CA 1.213 56.947 55.803 -0.114 0.000 0.844 146 Q CB -0.261 28.426 28.738 -0.085 0.000 0.898 146 Q HN 0.479 nan 8.270 nan 0.000 0.426 147 I N 0.134 120.549 120.570 -0.259 0.000 2.439 147 I HA -0.185 3.985 4.170 0.000 0.000 0.251 147 I C 2.053 177.996 176.117 -0.290 0.000 1.139 147 I CA 0.618 61.751 61.300 -0.279 0.000 1.438 147 I CB -0.062 37.730 38.000 -0.347 0.000 1.085 147 I HN 0.150 nan 8.210 nan 0.000 0.427 148 A N 0.787 123.349 122.820 -0.429 0.000 1.933 148 A HA -0.188 4.132 4.320 0.000 0.000 0.218 148 A C 2.473 180.101 177.584 0.073 0.000 1.175 148 A CA 1.716 53.719 52.037 -0.056 0.000 0.628 148 A CB -0.917 18.100 19.000 0.028 0.000 0.814 148 A HN 0.532 nan 8.150 nan 0.000 0.444 149 A N -0.013 122.804 122.820 -0.006 0.000 1.883 149 A HA -0.120 4.201 4.320 0.000 0.000 0.217 149 A C 2.137 179.732 177.584 0.019 0.000 1.186 149 A CA 1.611 53.655 52.037 0.011 0.000 0.624 149 A CB -0.624 18.365 19.000 -0.019 0.000 0.822 149 A HN 0.502 nan 8.150 nan 0.000 0.444 150 I N -0.274 120.297 120.570 0.002 0.000 2.142 150 I HA -0.296 3.874 4.170 0.000 0.000 0.240 150 I C 2.985 179.117 176.117 0.025 0.000 1.078 150 I CA 1.176 62.464 61.300 -0.020 0.000 1.343 150 I CB -0.358 37.609 38.000 -0.055 0.000 1.046 150 I HN 0.355 nan 8.210 nan 0.000 0.405 151 A N 0.571 123.511 122.820 0.200 0.000 1.978 151 A HA -0.294 4.026 4.320 0.000 0.000 0.220 151 A C 2.310 180.047 177.584 0.255 0.000 1.170 151 A CA 2.071 54.351 52.037 0.405 0.000 0.636 151 A CB -0.622 18.854 19.000 0.793 0.000 0.810 151 A HN 0.409 nan 8.150 nan 0.000 0.448 152 K N -0.131 120.378 120.400 0.181 0.000 2.211 152 K HA -0.135 4.185 4.320 0.000 0.000 0.204 152 K C 1.302 177.949 176.600 0.079 0.000 1.047 152 K CA 1.770 58.133 56.287 0.127 0.000 0.935 152 K CB -0.108 32.447 32.500 0.093 0.000 0.728 152 K HN 0.424 nan 8.250 nan 0.000 0.452 153 K N 0.081 120.507 120.400 0.043 0.000 2.399 153 K HA 0.234 4.555 4.320 0.000 0.000 0.204 153 K C -0.534 176.051 176.600 -0.024 0.000 1.023 153 K CA -0.177 56.112 56.287 0.003 0.000 1.127 153 K CB 0.557 33.044 32.500 -0.022 0.000 0.856 153 K HN 0.084 nan 8.250 nan 0.000 0.514 154 L N 0.740 121.959 121.223 -0.006 0.000 2.341 154 L HA 0.431 4.771 4.340 0.000 0.000 0.267 154 L C -0.271 176.638 176.870 0.065 0.000 1.009 154 L CA -1.070 53.739 54.840 -0.051 0.000 0.819 154 L CB 1.969 43.874 42.059 -0.257 0.000 1.323 154 L HN -0.120 nan 8.230 nan 0.000 0.425 155 K N 0.312 120.743 120.400 0.052 0.000 2.132 155 K HA 0.248 4.568 4.320 0.000 0.000 0.241 155 K C 0.505 177.247 176.600 0.237 0.000 1.000 155 K CA -0.649 55.708 56.287 0.116 0.000 0.911 155 K CB 1.597 34.136 32.500 0.065 0.000 1.093 155 K HN 0.357 nan 8.250 nan 0.000 0.460 156 K N 0.948 121.485 120.400 0.228 0.000 2.097 156 K HA -0.149 4.171 4.320 0.000 0.000 0.206 156 K C 1.683 178.456 176.600 0.288 0.000 1.049 156 K CA 1.682 58.138 56.287 0.282 0.000 0.933 156 K CB -0.102 32.463 32.500 0.108 0.000 0.717 156 K HN 0.650 nan 8.250 nan 0.000 0.442 157 A N 1.034 123.952 122.820 0.163 0.000 2.015 157 A HA -0.127 4.193 4.320 0.000 0.000 0.219 157 A C 1.393 179.039 177.584 0.103 0.000 1.163 157 A CA 1.633 53.737 52.037 0.112 0.000 0.646 157 A CB -0.345 18.692 19.000 0.061 0.000 0.806 157 A HN 0.380 nan 8.150 nan 0.000 0.448 158 D N -0.998 119.447 120.400 0.076 0.000 2.264 158 D HA -0.152 4.489 4.640 0.000 0.000 0.208 158 D C 1.306 177.550 176.300 -0.093 0.000 0.966 158 D CA 0.778 54.747 54.000 -0.053 0.000 0.864 158 D CB -0.349 40.357 40.800 -0.157 0.000 0.933 158 D HN 0.758 nan 8.370 nan 0.000 0.499 159 W N 1.680 122.981 121.300 0.001 0.000 2.525 159 W HA 0.051 4.711 4.660 0.000 0.000 0.259 159 W C 2.430 178.947 176.519 -0.004 0.000 1.253 159 W CA 0.680 58.029 57.345 0.006 0.000 1.262 159 W CB -0.315 29.156 29.460 0.018 0.000 1.122 159 W HN -0.070 nan 8.180 nan 0.000 0.607 160 A N 0.250 123.176 122.820 0.176 0.000 2.076 160 A HA -0.155 4.165 4.320 0.000 0.000 0.220 160 A C 1.836 179.432 177.584 0.020 0.000 1.160 160 A CA 1.311 53.403 52.037 0.091 0.000 0.653 160 A CB -0.277 18.761 19.000 0.063 0.000 0.801 160 A HN 0.091 nan 8.150 nan 0.000 0.455 161 K N -0.637 119.743 120.400 -0.033 0.000 2.373 161 K HA 0.324 4.645 4.320 0.000 0.000 0.202 161 K C -0.505 175.998 176.600 -0.161 0.000 1.025 161 K CA 0.097 56.308 56.287 -0.125 0.000 1.115 161 K CB 0.708 33.130 32.500 -0.130 0.000 0.858 161 K HN 0.271 nan 8.250 nan 0.000 0.525 162 V N 1.355 121.213 119.914 -0.093 0.000 2.667 162 V HA 0.423 4.543 4.120 0.000 0.000 0.308 162 V C -0.226 175.879 176.094 0.018 0.000 1.048 162 V CA -0.927 61.315 62.300 -0.097 0.000 0.928 162 V CB 2.393 34.088 31.823 -0.213 0.000 1.004 162 V HN -0.210 nan 8.190 nan 0.000 0.444 163 V N 4.784 124.712 119.914 0.024 0.000 2.709 163 V HA 0.513 4.634 4.120 0.000 0.000 0.308 163 V C -0.696 175.455 176.094 0.095 0.000 1.062 163 V CA -0.566 61.793 62.300 0.098 0.000 0.901 163 V CB 2.107 34.013 31.823 0.138 0.000 1.003 163 V HN 0.578 nan 8.190 nan 0.000 0.425 164 I N 3.465 124.105 120.570 0.117 0.000 2.359 164 I HA 0.674 4.844 4.170 0.000 0.000 0.294 164 I C 0.432 176.593 176.117 0.073 0.000 0.987 164 I CA -0.318 61.037 61.300 0.091 0.000 1.225 164 I CB 1.637 39.700 38.000 0.106 0.000 1.366 164 I HN 0.744 nan 8.210 nan 0.000 0.466 165 A N 6.832 129.686 122.820 0.056 0.000 2.287 165 A HA 0.420 4.740 4.320 0.000 0.000 0.317 165 A C -1.124 176.477 177.584 0.028 0.000 1.220 165 A CA -0.502 51.566 52.037 0.052 0.000 0.835 165 A CB 0.482 19.507 19.000 0.043 0.000 1.180 165 A HN 0.574 nan 8.150 nan 0.000 0.500 166 Y N 2.149 122.400 120.300 -0.083 0.000 2.404 166 Y HA 0.403 4.953 4.550 0.000 0.000 0.344 166 Y C 0.012 175.859 175.900 -0.088 0.000 0.995 166 Y CA -0.178 57.876 58.100 -0.078 0.000 1.201 166 Y CB 0.671 39.064 38.460 -0.111 0.000 1.151 166 Y HN 0.680 nan 8.280 nan 0.000 0.517 167 E N 9.048 128.796 120.200 -0.753 0.000 2.073 167 E HA 0.223 4.573 4.350 0.000 0.000 0.269 167 E C -2.495 173.598 176.600 -0.845 0.000 0.917 167 E CA -2.334 53.631 56.400 -0.725 0.000 0.757 167 E CB 0.991 30.400 29.700 -0.485 0.000 1.111 167 E HN 0.455 nan 8.360 nan 0.000 0.410 168 P HA 0.017 nan 4.420 nan 0.000 0.244 168 P C 0.834 177.853 177.300 -0.467 0.000 1.769 168 P CA 0.012 62.826 63.100 -0.477 0.000 1.102 168 P CB 0.437 31.933 31.700 -0.339 0.000 1.937 169 V N 2.746 122.520 119.914 -0.234 0.000 2.469 169 V HA -0.201 3.919 4.120 0.000 0.000 0.251 169 V C 2.312 178.355 176.094 -0.084 0.000 1.064 169 V CA 1.866 64.069 62.300 -0.161 0.000 1.066 169 V CB -1.370 30.395 31.823 -0.097 0.000 0.667 169 V HN 0.558 nan 8.190 nan 0.000 0.461 170 W N 1.178 122.452 121.300 -0.042 0.000 2.350 170 W HA -0.135 4.525 4.660 0.000 0.000 0.289 170 W C 2.031 178.553 176.519 0.005 0.000 1.215 170 W CA 1.268 58.609 57.345 -0.007 0.000 1.236 170 W CB -1.065 28.406 29.460 0.018 0.000 1.130 170 W HN 0.305 nan 8.180 nan 0.000 0.541 171 A N 0.892 123.271 122.820 -0.735 0.000 2.123 171 A HA 0.130 4.450 4.320 0.000 0.000 0.214 171 A C 0.844 178.258 177.584 -0.284 0.000 1.152 171 A CA 0.126 51.777 52.037 -0.643 0.000 0.728 171 A CB -0.663 17.761 19.000 -0.959 0.000 0.814 171 A HN 0.057 nan 8.150 nan 0.000 0.464 172 I N 1.341 121.778 120.570 -0.222 0.000 2.792 172 I HA 0.250 4.420 4.170 0.000 0.000 0.284 172 I C 1.457 177.537 176.117 -0.062 0.000 1.166 172 I CA 0.831 62.052 61.300 -0.131 0.000 1.375 172 I CB -0.666 37.265 38.000 -0.115 0.000 1.421 172 I HN 0.451 nan 8.210 nan 0.000 0.544 173 G N 3.995 112.766 108.800 -0.049 0.000 2.295 173 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 173 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 173 G C 0.591 175.487 174.900 -0.007 0.000 1.055 173 G CA 0.577 45.667 45.100 -0.016 0.000 0.922 173 G HN 0.807 nan 8.290 nan 0.000 0.503 174 T N -3.526 111.018 114.554 -0.016 0.000 3.145 174 T HA 0.499 4.849 4.350 0.000 0.000 0.281 174 T C 2.115 176.817 174.700 0.004 0.000 1.003 174 T CA 1.152 63.256 62.100 0.006 0.000 0.901 174 T CB 0.800 69.685 68.868 0.029 0.000 1.112 174 T HN 2.012 nan 8.240 nan 0.000 0.535 175 G N 2.662 111.456 108.800 -0.011 0.000 2.228 175 G HA2 -0.353 3.607 3.960 0.000 0.000 0.270 175 G HA3 -0.353 3.607 3.960 0.000 0.000 0.270 175 G C 0.120 175.014 174.900 -0.010 0.000 0.976 175 G CA 0.752 45.848 45.100 -0.007 0.000 0.636 175 G HN 0.972 nan 8.290 nan 0.000 0.542 176 K N 0.241 120.630 120.400 -0.019 0.000 2.183 176 K HA 0.645 4.965 4.320 0.000 0.000 0.274 176 K C 0.012 176.564 176.600 -0.080 0.000 1.009 176 K CA -0.240 56.041 56.287 -0.011 0.000 0.888 176 K CB 2.264 34.794 32.500 0.050 0.000 1.078 176 K HN 0.752 nan 8.250 nan 0.000 0.459 177 V N 0.938 120.829 119.914 -0.039 0.000 2.769 177 V HA 0.438 4.558 4.120 0.000 0.000 0.312 177 V C 0.105 176.206 176.094 0.011 0.000 1.061 177 V CA -1.387 60.884 62.300 -0.048 0.000 0.931 177 V CB 1.444 33.266 31.823 -0.002 0.000 1.010 177 V HN 0.683 nan 8.190 nan 0.000 0.433 178 L N 3.179 124.420 121.223 0.029 0.000 2.483 178 L HA 0.261 4.602 4.340 0.000 0.000 0.276 178 L C 1.238 178.158 176.870 0.084 0.000 1.213 178 L CA 0.484 55.404 54.840 0.134 0.000 0.843 178 L CB 1.132 43.317 42.059 0.210 0.000 1.107 178 L HN 1.113 nan 8.230 nan 0.000 0.487 179 T N -0.301 114.314 114.554 0.101 0.000 2.898 179 T HA 0.143 4.493 4.350 0.000 0.000 0.301 179 T C -1.755 172.942 174.700 -0.005 0.000 1.049 179 T CA -1.418 60.709 62.100 0.045 0.000 1.095 179 T CB 1.010 69.910 68.868 0.053 0.000 0.976 179 T HN 0.380 nan 8.240 nan 0.000 0.539 180 P HA -0.101 nan 4.420 nan 0.000 0.216 180 P C 1.606 178.862 177.300 -0.072 0.000 1.150 180 P CA 0.968 64.013 63.100 -0.092 0.000 0.837 180 P CB 0.018 31.677 31.700 -0.069 0.000 0.786 181 Q N -0.343 119.440 119.800 -0.028 0.000 2.096 181 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 181 Q C 2.317 178.322 176.000 0.008 0.000 0.982 181 Q CA 1.709 57.503 55.803 -0.014 0.000 0.850 181 Q CB -0.998 27.741 28.738 0.000 0.000 0.901 181 Q HN 0.400 nan 8.270 nan 0.000 0.422 182 Q N -0.554 119.276 119.800 0.050 0.000 2.050 182 Q HA -0.110 4.231 4.340 0.000 0.000 0.202 182 Q C 2.090 178.168 176.000 0.130 0.000 0.980 182 Q CA 1.328 57.200 55.803 0.115 0.000 0.840 182 Q CB -0.277 28.592 28.738 0.217 0.000 0.898 182 Q HN 0.455 nan 8.270 nan 0.000 0.424 183 A N 0.802 123.666 122.820 0.074 0.000 1.883 183 A HA -0.307 4.013 4.320 0.000 0.000 0.217 183 A C 2.051 179.613 177.584 -0.037 0.000 1.186 183 A CA 1.860 53.919 52.037 0.037 0.000 0.624 183 A CB -0.727 18.055 19.000 -0.364 0.000 0.822 183 A HN 0.326 nan 8.150 nan 0.000 0.444 184 Q N 0.209 119.945 119.800 -0.107 0.000 2.077 184 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 184 Q C 1.796 177.792 176.000 -0.008 0.000 0.989 184 Q CA 2.524 58.272 55.803 -0.092 0.000 0.853 184 Q CB -0.509 28.176 28.738 -0.088 0.000 0.907 184 Q HN 0.752 nan 8.270 nan 0.000 0.418 185 E N -0.595 119.606 120.200 0.001 0.000 2.077 185 E HA -0.164 4.186 4.350 0.000 0.000 0.193 185 E C 1.875 178.463 176.600 -0.021 0.000 0.989 185 E CA 0.956 57.355 56.400 -0.001 0.000 0.800 185 E CB -0.244 29.459 29.700 0.005 0.000 0.746 185 E HN 0.520 nan 8.360 nan 0.000 0.452 186 A N 0.951 123.744 122.820 -0.045 0.000 1.898 186 A HA -0.201 4.119 4.320 0.000 0.000 0.216 186 A C 1.835 179.286 177.584 -0.220 0.000 1.181 186 A CA 1.325 53.213 52.037 -0.248 0.000 0.620 186 A CB -0.735 17.898 19.000 -0.611 0.000 0.819 186 A HN 0.313 nan 8.150 nan 0.000 0.442 187 H N -0.800 118.150 119.070 -0.200 0.000 2.353 187 H HA -0.063 4.493 4.556 0.000 0.000 0.300 187 H C 2.564 177.856 175.328 -0.060 0.000 1.090 187 H CA 1.140 57.133 56.048 -0.091 0.000 1.327 187 H CB -0.023 29.726 29.762 -0.022 0.000 1.383 187 H HN 0.562 nan 8.280 nan 0.000 0.508 188 A N 1.196 124.058 122.820 0.071 0.000 1.898 188 A HA -0.131 4.189 4.320 0.000 0.000 0.216 188 A C 2.436 180.029 177.584 0.015 0.000 1.181 188 A CA 1.079 53.134 52.037 0.029 0.000 0.620 188 A CB -0.689 18.318 19.000 0.010 0.000 0.819 188 A HN 0.305 nan 8.150 nan 0.000 0.442 189 L N 0.001 121.221 121.223 -0.005 0.000 2.012 189 L HA -0.147 4.193 4.340 0.000 0.000 0.210 189 L C 2.239 179.129 176.870 0.032 0.000 1.073 189 L CA 1.871 56.712 54.840 0.002 0.000 0.748 189 L CB -0.360 41.678 42.059 -0.036 0.000 0.891 189 L HN 0.438 nan 8.230 nan 0.000 0.431 190 I N -0.722 119.839 120.570 -0.015 0.000 2.127 190 I HA -0.323 3.847 4.170 0.000 0.000 0.241 190 I C 2.777 178.951 176.117 0.095 0.000 1.075 190 I CA 1.652 62.961 61.300 0.014 0.000 1.334 190 I CB -0.416 37.544 38.000 -0.068 0.000 1.040 190 I HN 0.263 nan 8.210 nan 0.000 0.405 191 R N 0.333 120.863 120.500 0.050 0.000 2.091 191 R HA -0.200 4.140 4.340 0.000 0.000 0.238 191 R C 2.576 178.895 176.300 0.033 0.000 1.136 191 R CA 1.857 57.980 56.100 0.038 0.000 0.959 191 R CB -0.267 30.046 30.300 0.021 0.000 0.856 191 R HN 0.260 nan 8.270 nan 0.000 0.437 192 S N -0.433 115.293 115.700 0.043 0.000 2.370 192 S HA -0.209 4.261 4.470 0.000 0.000 0.226 192 S C 1.568 176.191 174.600 0.040 0.000 1.033 192 S CA 1.436 59.651 58.200 0.024 0.000 1.011 192 S CB -0.375 62.843 63.200 0.031 0.000 0.852 192 S HN 0.611 nan 8.310 nan 0.000 0.457 193 W N 1.575 122.834 121.300 -0.069 0.000 2.358 193 W HA -0.108 4.552 4.660 0.000 0.000 0.303 193 W C 1.993 178.445 176.519 -0.113 0.000 1.208 193 W CA 1.562 58.865 57.345 -0.070 0.000 1.274 193 W CB -0.524 28.908 29.460 -0.047 0.000 1.138 193 W HN 0.107 nan 8.180 nan 0.000 0.515 194 V N -0.046 119.947 119.914 0.133 0.000 2.295 194 V HA -0.336 3.784 4.120 0.000 0.000 0.246 194 V C 2.448 178.342 176.094 -0.333 0.000 1.049 194 V CA 2.181 64.385 62.300 -0.160 0.000 1.024 194 V CB -1.482 30.256 31.823 -0.141 0.000 0.648 194 V HN 0.322 nan 8.190 nan 0.000 0.447 195 S N -0.708 114.865 115.700 -0.212 0.000 2.370 195 S HA -0.242 4.228 4.470 0.000 0.000 0.226 195 S C 2.306 176.759 174.600 -0.244 0.000 1.033 195 S CA 2.226 60.306 58.200 -0.200 0.000 1.011 195 S CB -0.347 62.779 63.200 -0.124 0.000 0.852 195 S HN 0.601 nan 8.310 nan 0.000 0.457 196 S N 0.055 115.583 115.700 -0.288 0.000 2.362 196 S HA 0.048 4.518 4.470 0.000 0.000 0.221 196 S C 1.874 176.226 174.600 -0.412 0.000 1.032 196 S CA 0.774 58.791 58.200 -0.306 0.000 0.973 196 S CB -0.222 62.806 63.200 -0.287 0.000 0.849 196 S HN 0.437 nan 8.310 nan 0.000 0.465 197 K N 0.514 120.514 120.400 -0.667 0.000 2.242 197 K HA 0.240 4.560 4.320 0.000 0.000 0.200 197 K C 1.795 178.105 176.600 -0.484 0.000 1.050 197 K CA 0.446 56.326 56.287 -0.678 0.000 0.981 197 K CB -0.115 31.685 32.500 -1.167 0.000 0.795 197 K HN 0.401 nan 8.250 nan 0.000 0.477 198 I N -0.465 119.796 120.570 -0.514 0.000 2.810 198 I HA 0.167 4.337 4.170 0.000 0.000 0.262 198 I C 0.996 176.925 176.117 -0.313 0.000 1.131 198 I CA 0.554 61.598 61.300 -0.425 0.000 1.453 198 I CB -0.617 36.946 38.000 -0.728 0.000 1.161 198 I HN 0.106 nan 8.210 nan 0.000 0.444 199 G N -0.095 108.522 108.800 -0.305 0.000 2.329 199 G HA2 0.294 4.254 3.960 0.000 0.000 0.308 199 G HA3 0.294 4.254 3.960 0.000 0.000 0.308 199 G C 0.328 175.118 174.900 -0.184 0.000 1.587 199 G CA -0.195 44.781 45.100 -0.207 0.000 0.978 199 G HN 0.188 nan 8.290 nan 0.000 0.685 200 A N 0.502 123.242 122.820 -0.134 0.000 1.972 200 A HA 0.053 4.373 4.320 0.000 0.000 0.219 200 A C 2.134 179.666 177.584 -0.087 0.000 1.169 200 A CA 2.685 54.659 52.037 -0.105 0.000 0.635 200 A CB -0.612 18.340 19.000 -0.080 0.000 0.810 200 A HN 1.134 nan 8.150 nan 0.000 0.446 201 D N 0.338 120.690 120.400 -0.080 0.000 2.088 201 D HA -0.161 4.479 4.640 0.000 0.000 0.191 201 D C 1.679 177.944 176.300 -0.059 0.000 0.992 201 D CA 1.704 55.670 54.000 -0.057 0.000 0.831 201 D CB -1.292 39.482 40.800 -0.044 0.000 0.973 201 D HN 0.185 nan 8.370 nan 0.000 0.447 202 V N 1.145 121.003 119.914 -0.093 0.000 2.324 202 V HA -0.267 3.853 4.120 0.000 0.000 0.250 202 V C 2.743 178.773 176.094 -0.107 0.000 1.060 202 V CA 2.223 64.457 62.300 -0.109 0.000 1.042 202 V CB -1.114 30.554 31.823 -0.258 0.000 0.650 202 V HN 0.459 nan 8.190 nan 0.000 0.450 203 A N 0.227 122.964 122.820 -0.139 0.000 1.930 203 A HA -0.036 4.284 4.320 0.000 0.000 0.217 203 A C 2.397 179.954 177.584 -0.045 0.000 1.175 203 A CA 1.776 53.749 52.037 -0.105 0.000 0.627 203 A CB -1.046 17.883 19.000 -0.118 0.000 0.815 203 A HN 0.540 nan 8.150 nan 0.000 0.443 204 G N -0.837 107.940 108.800 -0.039 0.000 2.408 204 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 204 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 204 G C 1.369 176.271 174.900 0.004 0.000 1.150 204 G CA 0.826 45.916 45.100 -0.017 0.000 0.776 204 G HN 0.447 nan 8.290 nan 0.000 0.542 205 E N -0.429 119.777 120.200 0.010 0.000 2.299 205 E HA 0.079 4.429 4.350 0.000 0.000 0.193 205 E C 0.762 177.399 176.600 0.061 0.000 0.998 205 E CA -0.369 56.052 56.400 0.036 0.000 0.851 205 E CB -0.052 29.672 29.700 0.040 0.000 0.795 205 E HN 0.329 nan 8.360 nan 0.000 0.492 206 L N 2.163 123.422 121.223 0.061 0.000 2.455 206 L HA 0.045 4.385 4.340 0.000 0.000 0.272 206 L C -0.235 176.695 176.870 0.100 0.000 1.174 206 L CA 0.119 55.022 54.840 0.104 0.000 0.869 206 L CB 0.410 42.534 42.059 0.108 0.000 1.130 206 L HN -0.263 nan 8.230 nan 0.000 0.474 207 R N 5.956 126.528 120.500 0.120 0.000 2.267 207 R HA 0.483 4.823 4.340 0.000 0.000 0.319 207 R C -0.795 175.578 176.300 0.122 0.000 1.067 207 R CA 0.127 56.299 56.100 0.120 0.000 0.936 207 R CB 0.351 30.732 30.300 0.134 0.000 1.006 207 R HN 0.593 nan 8.270 nan 0.000 0.452 208 I N 5.125 125.765 120.570 0.117 0.000 2.354 208 I HA 0.262 4.432 4.170 0.000 0.000 0.286 208 I C -0.389 175.845 176.117 0.194 0.000 1.007 208 I CA -0.555 60.794 61.300 0.081 0.000 1.167 208 I CB 0.893 38.878 38.000 -0.025 0.000 1.320 208 I HN 0.306 nan 8.210 nan 0.000 0.458 209 L N 5.861 127.193 121.223 0.182 0.000 2.325 209 L HA 0.371 4.711 4.340 0.000 0.000 0.279 209 L C -0.499 176.623 176.870 0.420 0.000 1.054 209 L CA -0.872 54.117 54.840 0.248 0.000 0.804 209 L CB 1.013 43.176 42.059 0.174 0.000 1.200 209 L HN 0.451 nan 8.230 nan 0.000 0.436 210 Y N 1.150 121.666 120.300 0.360 0.000 2.359 210 Y HA 0.383 4.933 4.550 0.000 0.000 0.334 210 Y C 0.833 176.959 175.900 0.376 0.000 1.058 210 Y CA -0.437 57.946 58.100 0.471 0.000 1.244 210 Y CB 1.478 40.176 38.460 0.397 0.000 1.187 210 Y HN 0.595 nan 8.280 nan 0.000 0.510 211 G N 3.985 112.507 108.800 -0.463 0.000 3.735 211 G HA2 0.312 4.272 3.960 0.000 0.000 0.283 211 G HA3 0.312 4.272 3.960 0.000 0.000 0.283 211 G C 0.406 174.944 174.900 -0.602 0.000 1.007 211 G CA 0.133 45.008 45.100 -0.374 0.000 0.821 211 G HN 1.023 nan 8.290 nan 0.000 0.505 212 G N 0.039 108.117 108.800 -1.204 0.000 2.535 212 G HA2 0.364 4.324 3.960 0.000 0.000 0.282 212 G HA3 0.364 4.324 3.960 0.000 0.000 0.282 212 G C 0.142 174.911 174.900 -0.219 0.000 1.350 212 G CA -0.186 44.526 45.100 -0.647 0.000 1.039 212 G HN 0.197 nan 8.290 nan 0.000 0.509 213 S N -0.612 115.061 115.700 -0.045 0.000 2.437 213 S HA 0.277 4.747 4.470 0.000 0.000 0.304 213 S C -0.034 174.613 174.600 0.077 0.000 1.167 213 S CA -0.484 57.722 58.200 0.009 0.000 1.106 213 S CB -0.525 62.672 63.200 -0.004 0.000 1.099 213 S HN 0.934 nan 8.310 nan 0.000 0.524 214 V N 5.680 125.623 119.914 0.048 0.000 2.581 214 V HA 0.842 4.962 4.120 0.000 0.000 0.303 214 V C -0.597 175.465 176.094 -0.055 0.000 1.041 214 V CA -0.667 61.619 62.300 -0.024 0.000 0.907 214 V CB 1.814 33.521 31.823 -0.192 0.000 0.994 214 V HN 0.996 nan 8.190 nan 0.000 0.442 215 N N 3.589 122.240 118.700 -0.082 0.000 2.831 215 N HA 0.604 5.344 4.740 0.000 0.000 0.276 215 N C 0.726 176.188 175.510 -0.080 0.000 1.416 215 N CA -0.167 52.855 53.050 -0.046 0.000 0.799 215 N CB 1.164 39.644 38.487 -0.012 0.000 1.554 215 N HN 0.620 nan 8.380 nan 0.000 0.541 216 G N -0.497 108.279 108.800 -0.039 0.000 2.422 216 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 216 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 216 G C 1.003 175.876 174.900 -0.045 0.000 1.140 216 G CA 0.785 45.857 45.100 -0.047 0.000 0.775 216 G HN 0.514 nan 8.290 nan 0.000 0.545 217 K N 1.058 121.439 120.400 -0.031 0.000 2.116 217 K HA -0.018 4.303 4.320 0.000 0.000 0.203 217 K C 2.062 178.646 176.600 -0.027 0.000 1.052 217 K CA 1.178 57.451 56.287 -0.022 0.000 0.952 217 K CB -0.083 32.410 32.500 -0.011 0.000 0.729 217 K HN 0.479 nan 8.250 nan 0.000 0.446 218 N N -0.233 118.443 118.700 -0.040 0.000 2.280 218 N HA 0.093 4.833 4.740 0.000 0.000 0.192 218 N C 1.155 176.637 175.510 -0.047 0.000 1.109 218 N CA 0.686 53.717 53.050 -0.033 0.000 0.855 218 N CB 0.190 38.666 38.487 -0.018 0.000 0.974 218 N HN 0.046 nan 8.380 nan 0.000 0.482 219 A N 1.135 123.892 122.820 -0.105 0.000 1.897 219 A HA -0.006 4.314 4.320 0.000 0.000 0.215 219 A C 2.289 179.941 177.584 0.115 0.000 1.181 219 A CA 1.007 52.938 52.037 -0.177 0.000 0.620 219 A CB -0.500 18.270 19.000 -0.383 0.000 0.821 219 A HN 0.232 nan 8.150 nan 0.000 0.443 220 R N 0.651 121.194 120.500 0.071 0.000 2.083 220 R HA -0.135 4.205 4.340 0.000 0.000 0.237 220 R C 2.341 178.725 176.300 0.140 0.000 1.137 220 R CA 2.786 58.956 56.100 0.117 0.000 0.951 220 R CB -1.532 28.797 30.300 0.048 0.000 0.851 220 R HN 0.598 nan 8.270 nan 0.000 0.434 221 T N -1.779 112.823 114.554 0.080 0.000 2.995 221 T HA 0.010 4.360 4.350 0.000 0.000 0.269 221 T C 2.080 176.807 174.700 0.045 0.000 1.091 221 T CA 0.973 63.102 62.100 0.048 0.000 1.128 221 T CB -0.227 68.650 68.868 0.015 0.000 0.891 221 T HN 0.205 nan 8.240 nan 0.000 0.492 222 L N -0.910 120.370 121.223 0.096 0.000 2.056 222 L HA 0.065 4.405 4.340 0.000 0.000 0.207 222 L C 2.565 179.498 176.870 0.104 0.000 1.078 222 L CA 1.426 56.315 54.840 0.082 0.000 0.749 222 L CB -0.599 41.571 42.059 0.184 0.000 0.901 222 L HN 0.216 nan 8.230 nan 0.000 0.433 223 Y N 0.651 121.053 120.300 0.169 0.000 2.274 223 Y HA -0.241 4.309 4.550 0.000 0.000 0.290 223 Y C 2.695 178.579 175.900 -0.027 0.000 1.145 223 Y CA 1.226 59.343 58.100 0.028 0.000 1.203 223 Y CB -0.030 38.489 38.460 0.100 0.000 0.984 223 Y HN 0.206 nan 8.280 nan 0.000 0.533 224 Q N 0.173 119.965 119.800 -0.013 0.000 2.181 224 Q HA -0.157 4.183 4.340 0.000 0.000 0.205 224 Q C 0.556 176.463 176.000 -0.156 0.000 0.980 224 Q CA 0.907 56.667 55.803 -0.071 0.000 0.862 224 Q CB -0.521 28.209 28.738 -0.013 0.000 0.905 224 Q HN 0.494 nan 8.270 nan 0.000 0.429 225 Q N 0.737 120.433 119.800 -0.173 0.000 2.386 225 Q HA -0.009 4.331 4.340 0.000 0.000 0.282 225 Q C 1.229 177.089 176.000 -0.234 0.000 1.050 225 Q CA 0.492 56.185 55.803 -0.183 0.000 0.918 225 Q CB 0.279 28.898 28.738 -0.199 0.000 1.266 225 Q HN 0.219 nan 8.270 nan 0.000 0.423 226 R N 1.177 121.579 120.500 -0.164 0.000 2.153 226 R HA -0.084 4.257 4.340 0.000 0.000 0.218 226 R C 0.247 176.468 176.300 -0.131 0.000 1.072 226 R CA 1.182 57.196 56.100 -0.144 0.000 0.990 226 R CB 0.325 30.572 30.300 -0.088 0.000 0.889 226 R HN 0.595 nan 8.270 nan 0.000 0.452 227 D N -0.583 119.754 120.400 -0.106 0.000 2.368 227 D HA 0.062 4.702 4.640 0.000 0.000 0.218 227 D C -0.805 175.513 176.300 0.030 0.000 1.112 227 D CA 0.102 54.090 54.000 -0.021 0.000 0.834 227 D CB 0.856 41.684 40.800 0.048 0.000 0.953 227 D HN -0.131 nan 8.370 nan 0.000 0.505 228 V N 1.342 121.150 119.914 -0.177 0.000 2.383 228 V HA 0.226 4.346 4.120 0.000 0.000 0.275 228 V C 0.335 176.280 176.094 -0.249 0.000 1.036 228 V CA -0.509 61.654 62.300 -0.230 0.000 0.889 228 V CB 1.307 32.875 31.823 -0.426 0.000 0.985 228 V HN 0.102 nan 8.190 nan 0.000 0.459 229 N N 3.526 122.209 118.700 -0.028 0.000 2.282 229 N HA 0.533 5.273 4.740 0.000 0.000 0.240 229 N C 0.504 176.094 175.510 0.134 0.000 1.182 229 N CA 0.351 53.442 53.050 0.069 0.000 0.874 229 N CB 1.162 39.703 38.487 0.092 0.000 1.126 229 N HN 0.965 nan 8.380 nan 0.000 0.516 230 G N 0.320 109.089 108.800 -0.051 0.000 2.265 230 G HA2 -0.001 3.959 3.960 0.000 0.000 0.246 230 G HA3 -0.001 3.959 3.960 0.000 0.000 0.246 230 G C -1.806 172.708 174.900 -0.643 0.000 1.299 230 G CA -0.998 43.883 45.100 -0.366 0.000 1.117 230 G HN 0.053 nan 8.290 nan 0.000 0.485 231 F N -0.819 119.249 119.950 0.197 0.000 2.608 231 F HA 0.682 5.210 4.527 0.000 0.000 0.309 231 F C -0.357 175.534 175.800 0.151 0.000 1.103 231 F CA -0.709 57.409 58.000 0.197 0.000 0.954 231 F CB 2.145 41.254 39.000 0.180 0.000 1.267 231 F HN 0.508 nan 8.300 nan 0.000 0.444 232 L N 4.074 125.486 121.223 0.316 0.000 2.277 232 L HA 0.728 5.068 4.340 0.000 0.000 0.284 232 L C -1.149 175.835 176.870 0.190 0.000 1.028 232 L CA -0.506 54.458 54.840 0.207 0.000 0.835 232 L CB 0.815 42.954 42.059 0.134 0.000 1.215 232 L HN 0.385 nan 8.230 nan 0.000 0.425 233 V N 5.790 125.826 119.914 0.204 0.000 2.427 233 V HA 0.648 4.769 4.120 0.000 0.000 0.286 233 V C 0.901 177.061 176.094 0.109 0.000 1.034 233 V CA 0.081 62.488 62.300 0.178 0.000 0.893 233 V CB 0.751 32.757 31.823 0.304 0.000 0.982 233 V HN 0.859 nan 8.190 nan 0.000 0.452 234 G N 3.187 112.043 108.800 0.093 0.000 2.908 234 G HA2 0.280 4.240 3.960 0.000 0.000 0.188 234 G HA3 0.280 4.240 3.960 0.000 0.000 0.188 234 G C 1.405 176.359 174.900 0.090 0.000 1.903 234 G CA 0.537 45.686 45.100 0.081 0.000 0.883 234 G HN 0.898 nan 8.290 nan 0.000 0.515 235 G N 0.879 109.720 108.800 0.068 0.000 2.513 235 G HA2 -0.032 3.929 3.960 0.000 0.000 0.219 235 G HA3 -0.032 3.929 3.960 0.000 0.000 0.219 235 G C 1.969 176.916 174.900 0.079 0.000 1.160 235 G CA 1.954 47.090 45.100 0.060 0.000 0.767 235 G HN 0.873 nan 8.290 nan 0.000 0.571 236 A N 0.900 123.779 122.820 0.099 0.000 2.121 236 A HA 0.096 4.416 4.320 0.000 0.000 0.218 236 A C 2.590 180.310 177.584 0.226 0.000 1.154 236 A CA 2.067 54.186 52.037 0.137 0.000 0.679 236 A CB -0.496 18.577 19.000 0.122 0.000 0.795 236 A HN 0.792 nan 8.150 nan 0.000 0.458 237 S N -1.095 114.723 115.700 0.197 0.000 2.515 237 S HA 0.031 4.501 4.470 0.000 0.000 0.231 237 S C 1.214 175.986 174.600 0.286 0.000 0.987 237 S CA 0.713 58.975 58.200 0.103 0.000 0.936 237 S CB -0.199 62.913 63.200 -0.147 0.000 0.766 237 S HN 0.205 nan 8.310 nan 0.000 0.528 238 L N 0.968 122.287 121.223 0.161 0.000 2.592 238 L HA 0.470 4.810 4.340 0.000 0.000 0.227 238 L C 0.452 177.315 176.870 -0.011 0.000 1.127 238 L CA 0.645 55.461 54.840 -0.041 0.000 0.884 238 L CB -0.794 41.192 42.059 -0.120 0.000 1.065 238 L HN 0.312 nan 8.230 nan 0.000 0.457 239 K N -0.785 119.687 120.400 0.119 0.000 2.340 239 K HA 0.369 4.690 4.320 0.000 0.000 0.244 239 K C -1.737 174.981 176.600 0.197 0.000 0.973 239 K CA -1.819 54.530 56.287 0.104 0.000 0.828 239 K CB 1.517 34.072 32.500 0.092 0.000 1.226 239 K HN -0.377 nan 8.250 nan 0.000 0.437 240 P HA -0.263 nan 4.420 nan 0.000 0.218 240 P C 0.826 178.257 177.300 0.219 0.000 1.146 240 P CA 1.341 64.547 63.100 0.178 0.000 0.820 240 P CB 0.145 31.899 31.700 0.091 0.000 0.778 241 E N -1.315 118.992 120.200 0.178 0.000 2.409 241 E HA -0.193 4.158 4.350 0.000 0.000 0.198 241 E C 1.640 178.341 176.600 0.167 0.000 1.024 241 E CA 0.280 56.761 56.400 0.135 0.000 0.861 241 E CB -1.092 28.659 29.700 0.085 0.000 0.788 241 E HN 0.166 nan 8.360 nan 0.000 0.521 242 F N 1.846 121.876 119.950 0.133 0.000 2.192 242 F HA -0.202 4.325 4.527 0.000 0.000 0.301 242 F C 1.892 177.719 175.800 0.045 0.000 1.079 242 F CA 1.157 59.221 58.000 0.107 0.000 1.303 242 F CB -0.110 39.018 39.000 0.214 0.000 1.024 242 F HN -0.104 nan 8.300 nan 0.000 0.494 243 V N 0.300 120.258 119.914 0.073 0.000 2.343 243 V HA -0.312 3.808 4.120 0.000 0.000 0.247 243 V C 2.096 178.126 176.094 -0.107 0.000 1.051 243 V CA 2.239 64.521 62.300 -0.030 0.000 1.036 243 V CB -0.685 31.215 31.823 0.128 0.000 0.654 243 V HN 0.277 nan 8.190 nan 0.000 0.451 244 D N -0.084 120.279 120.400 -0.061 0.000 2.178 244 D HA -0.096 4.544 4.640 0.000 0.000 0.202 244 D C 2.070 178.286 176.300 -0.140 0.000 0.974 244 D CA 1.227 55.182 54.000 -0.074 0.000 0.841 244 D CB -0.091 40.688 40.800 -0.035 0.000 0.953 244 D HN 0.417 nan 8.370 nan 0.000 0.478 245 I N 0.759 121.197 120.570 -0.219 0.000 2.252 245 I HA -0.210 3.961 4.170 0.000 0.000 0.245 245 I C 2.429 178.374 176.117 -0.287 0.000 1.102 245 I CA 0.629 61.757 61.300 -0.287 0.000 1.385 245 I CB -0.165 37.632 38.000 -0.338 0.000 1.064 245 I HN -0.075 nan 8.210 nan 0.000 0.414 246 I N 0.765 121.059 120.570 -0.461 0.000 2.151 246 I HA -0.323 3.847 4.170 0.000 0.000 0.243 246 I C 2.449 178.486 176.117 -0.134 0.000 1.080 246 I CA 1.498 62.583 61.300 -0.359 0.000 1.339 246 I CB -0.363 37.371 38.000 -0.443 0.000 1.039 246 I HN 0.109 nan 8.210 nan 0.000 0.409 247 K N 0.958 121.287 120.400 -0.119 0.000 2.209 247 K HA -0.068 4.252 4.320 0.000 0.000 0.204 247 K C 1.967 178.471 176.600 -0.160 0.000 1.048 247 K CA 1.262 57.493 56.287 -0.093 0.000 0.940 247 K CB -0.464 31.992 32.500 -0.073 0.000 0.729 247 K HN 0.355 nan 8.250 nan 0.000 0.451 248 A N 0.203 122.947 122.820 -0.126 0.000 2.172 248 A HA -0.087 4.234 4.320 0.000 0.000 0.216 248 A C 1.723 179.181 177.584 -0.209 0.000 1.154 248 A CA 1.655 53.641 52.037 -0.086 0.000 0.701 248 A CB -0.774 18.226 19.000 -0.001 0.000 0.789 248 A HN 0.416 nan 8.150 nan 0.000 0.465 249 T N -2.631 111.686 114.554 -0.394 0.000 3.188 249 T HA 0.226 4.576 4.350 0.000 0.000 0.250 249 T C 0.680 174.992 174.700 -0.646 0.000 1.077 249 T CA -0.179 61.333 62.100 -0.980 0.000 0.967 249 T CB -0.244 68.231 68.868 -0.655 0.000 1.006 249 T HN 0.528 nan 8.240 nan 0.000 0.552 250 Q N 0.000 119.437 119.800 -0.605 0.000 2.315 250 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 250 Q CA 0.000 55.416 55.803 -0.645 0.000 1.022 250 Q CB 0.000 28.416 28.738 -0.536 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481