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 2v2d_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY 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 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 K N 3.281 123.693 120.400 0.020 0.000 2.276 3 K HA 0.440 4.761 4.320 0.002 0.000 0.259 3 K C -2.194 174.441 176.600 0.057 0.000 1.001 3 K CA -0.980 55.324 56.287 0.028 0.000 0.927 3 K CB -0.131 32.380 32.500 0.018 0.000 0.969 3 K HN 0.421 nan 8.250 nan 0.000 0.490 4 P HA -0.075 nan 4.420 nan 0.000 0.282 4 P C -0.869 176.495 177.300 0.106 0.000 1.286 4 P CA -0.356 62.793 63.100 0.082 0.000 0.777 4 P CB 0.348 32.100 31.700 0.088 0.000 1.184 5 Q N 1.087 120.950 119.800 0.105 0.000 2.247 5 Q HA 0.069 4.410 4.340 0.002 0.000 0.288 5 Q C -1.896 174.181 176.000 0.129 0.000 1.079 5 Q CA -1.285 54.585 55.803 0.111 0.000 0.932 5 Q CB -0.015 28.779 28.738 0.094 0.000 1.133 5 Q HN 0.227 nan 8.270 nan 0.000 0.377 6 P HA 0.160 nan 4.420 nan 0.000 0.274 6 P C -0.634 176.713 177.300 0.077 0.000 1.246 6 P CA 0.107 63.299 63.100 0.153 0.000 0.795 6 P CB 0.814 32.615 31.700 0.168 0.000 1.006 7 I N 0.215 120.829 120.570 0.072 0.000 2.466 7 I HA 0.443 4.614 4.170 0.002 0.000 0.289 7 I C -0.210 175.920 176.117 0.021 0.000 1.026 7 I CA -1.029 60.285 61.300 0.024 0.000 1.078 7 I CB 2.064 40.119 38.000 0.092 0.000 1.249 7 I HN 0.283 nan 8.210 nan 0.000 0.429 8 A N 5.451 128.234 122.820 -0.062 0.000 2.256 8 A HA 0.838 5.160 4.320 0.002 0.000 0.317 8 A C -0.287 177.368 177.584 0.119 0.000 1.318 8 A CA -0.431 51.609 52.037 0.004 0.000 0.894 8 A CB 0.728 19.577 19.000 -0.252 0.000 1.165 8 A HN 0.760 nan 8.150 nan 0.000 0.525 9 A N 2.291 125.261 122.820 0.251 0.000 2.287 9 A HA 0.745 5.067 4.320 0.002 0.000 0.317 9 A C 0.213 177.865 177.584 0.114 0.000 1.220 9 A CA 0.022 52.145 52.037 0.142 0.000 0.835 9 A CB 0.780 19.832 19.000 0.086 0.000 1.180 9 A HN 1.906 nan 8.150 nan 0.000 0.500 10 A N 2.845 125.544 122.820 -0.203 0.000 2.252 10 A HA 0.546 4.867 4.320 0.002 0.000 0.309 10 A C -0.018 177.426 177.584 -0.233 0.000 1.285 10 A CA -0.557 51.200 52.037 -0.467 0.000 0.900 10 A CB -0.022 18.434 19.000 -0.906 0.000 1.157 10 A HN 0.679 nan 8.150 nan 0.000 0.536 11 N N 2.948 121.607 118.700 -0.068 0.000 3.105 11 N HA 0.142 4.884 4.740 0.002 0.000 0.256 11 N C -1.133 174.442 175.510 0.107 0.000 1.174 11 N CA -0.490 52.538 53.050 -0.037 0.000 1.030 11 N CB -0.126 38.304 38.487 -0.096 0.000 1.305 11 N HN 0.602 nan 8.380 nan 0.000 0.509 12 W N 3.018 124.246 121.300 -0.119 0.000 2.712 12 W HA 0.086 4.748 4.660 0.003 0.000 0.345 12 W C 0.842 177.330 176.519 -0.051 0.000 1.424 12 W CA -0.248 57.035 57.345 -0.104 0.000 1.375 12 W CB -0.075 29.315 29.460 -0.117 0.000 1.483 12 W HN 0.058 nan 8.180 nan 0.000 0.561 16 G N 1.327 110.060 108.800 -0.111 0.000 2.712 16 G HA2 0.220 4.182 3.960 0.002 0.000 0.686 16 G HA3 0.220 4.182 3.960 0.002 0.000 0.686 16 G C -0.276 174.541 174.900 -0.138 0.000 1.181 16 G CA 0.065 45.024 45.100 -0.236 0.000 0.762 16 G HN 1.891 nan 8.290 nan 0.000 0.641 17 S N 1.712 117.329 115.700 -0.140 0.000 2.593 17 S HA 0.640 5.112 4.470 0.002 0.000 0.269 17 S C -0.709 173.844 174.600 -0.079 0.000 1.334 17 S CA -0.271 57.887 58.200 -0.069 0.000 1.015 17 S CB 1.744 64.899 63.200 -0.075 0.000 0.912 17 S HN 0.444 nan 8.310 nan 0.000 0.541 18 P HA -0.018 nan 4.420 nan 0.000 0.220 18 P C 0.721 177.990 177.300 -0.051 0.000 1.148 18 P CA 0.911 64.019 63.100 0.012 0.000 0.803 18 P CB 0.027 31.752 31.700 0.041 0.000 0.782 19 D N -0.925 119.437 120.400 -0.063 0.000 2.117 19 D HA -0.099 4.542 4.640 0.002 0.000 0.198 19 D C 2.089 178.320 176.300 -0.114 0.000 0.982 19 D CA 1.670 55.625 54.000 -0.074 0.000 0.828 19 D CB -0.320 40.444 40.800 -0.060 0.000 0.967 19 D HN 0.186 nan 8.370 nan 0.000 0.464 20 S N 0.468 116.075 115.700 -0.155 0.000 2.395 20 S HA -0.073 4.399 4.470 0.002 0.000 0.225 20 S C 2.236 176.658 174.600 -0.297 0.000 1.027 20 S CA 0.316 58.392 58.200 -0.205 0.000 0.965 20 S CB -0.677 62.396 63.200 -0.212 0.000 0.812 20 S HN 0.341 nan 8.310 nan 0.000 0.482 21 L N 1.845 122.844 121.223 -0.374 0.000 2.043 21 L HA -0.147 4.194 4.340 0.002 0.000 0.212 21 L C 2.598 179.335 176.870 -0.222 0.000 1.075 21 L CA 2.094 56.656 54.840 -0.463 0.000 0.752 21 L CB -0.783 40.998 42.059 -0.462 0.000 0.891 21 L HN 0.497 nan 8.230 nan 0.000 0.432 22 S N -0.249 115.364 115.700 -0.146 0.000 2.356 22 S HA -0.264 4.207 4.470 0.002 0.000 0.223 22 S C 1.779 176.305 174.600 -0.124 0.000 1.032 22 S CA 1.730 59.873 58.200 -0.094 0.000 1.005 22 S CB -0.488 62.674 63.200 -0.063 0.000 0.867 22 S HN 0.688 nan 8.310 nan 0.000 0.449 23 E N 0.603 120.717 120.200 -0.143 0.000 2.153 23 E HA -0.041 4.311 4.350 0.002 0.000 0.194 23 E C 2.147 178.619 176.600 -0.213 0.000 0.988 23 E CA 1.052 57.365 56.400 -0.144 0.000 0.811 23 E CB -0.240 29.385 29.700 -0.124 0.000 0.746 23 E HN 0.479 nan 8.360 nan 0.000 0.466 24 L N 0.655 121.694 121.223 -0.307 0.000 2.056 24 L HA -0.159 4.182 4.340 0.002 0.000 0.207 24 L C 2.350 178.756 176.870 -0.773 0.000 1.078 24 L CA 0.899 55.414 54.840 -0.542 0.000 0.749 24 L CB -0.192 41.532 42.059 -0.558 0.000 0.901 24 L HN 0.208 nan 8.230 nan 0.000 0.433 25 I N -0.198 120.123 120.570 -0.414 0.000 2.142 25 I HA -0.339 3.832 4.170 0.002 0.000 0.240 25 I C 2.132 178.139 176.117 -0.183 0.000 1.078 25 I CA 1.340 62.480 61.300 -0.266 0.000 1.343 25 I CB -0.454 37.492 38.000 -0.089 0.000 1.046 25 I HN 0.285 nan 8.210 nan 0.000 0.405 26 D N 0.883 121.201 120.400 -0.137 0.000 2.116 26 D HA -0.214 4.428 4.640 0.002 0.000 0.193 26 D C 2.231 178.502 176.300 -0.048 0.000 0.998 26 D CA 1.172 55.127 54.000 -0.073 0.000 0.836 26 D CB -0.417 40.346 40.800 -0.062 0.000 0.951 26 D HN 0.267 nan 8.370 nan 0.000 0.449 27 L N -0.002 121.163 121.223 -0.098 0.000 2.012 27 L HA -0.207 4.134 4.340 0.002 0.000 0.210 27 L C 2.354 179.329 176.870 0.174 0.000 1.073 27 L CA 1.389 56.230 54.840 0.003 0.000 0.748 27 L CB -0.272 41.762 42.059 -0.041 0.000 0.891 27 L HN -0.034 nan 8.230 nan 0.000 0.431 28 F N 0.329 120.243 119.950 -0.060 0.000 2.134 28 F HA -0.180 4.349 4.527 0.003 0.000 0.299 28 F C 2.510 178.238 175.800 -0.121 0.000 1.097 28 F CA 0.826 58.710 58.000 -0.193 0.000 1.264 28 F CB -1.551 37.075 39.000 -0.623 0.000 1.001 28 F HN 0.228 nan 8.300 nan 0.000 0.479 29 N N 0.156 118.921 118.700 0.107 0.000 2.166 29 N HA -0.144 4.598 4.740 0.002 0.000 0.186 29 N C 1.859 177.473 175.510 0.173 0.000 1.019 29 N CA 1.590 54.721 53.050 0.136 0.000 0.856 29 N CB -0.571 37.943 38.487 0.045 0.000 0.993 29 N HN 0.302 nan 8.380 nan 0.000 0.426 30 S N -1.390 114.389 115.700 0.131 0.000 2.575 30 S HA 0.122 4.594 4.470 0.002 0.000 0.215 30 S C 0.481 175.165 174.600 0.140 0.000 0.966 30 S CA -0.365 57.900 58.200 0.107 0.000 0.911 30 S CB -0.192 63.046 63.200 0.064 0.000 0.780 30 S HN -0.041 nan 8.310 nan 0.000 0.514 31 T N 3.148 117.828 114.554 0.210 0.000 2.780 31 T HA 0.383 4.735 4.350 0.002 0.000 0.294 31 T C -0.261 174.595 174.700 0.261 0.000 0.949 31 T CA -0.241 61.980 62.100 0.202 0.000 1.074 31 T CB 1.177 70.158 68.868 0.187 0.000 0.910 31 T HN 0.233 nan 8.240 nan 0.000 0.501 32 S N 3.694 119.491 115.700 0.160 0.000 2.452 32 S HA 0.471 4.942 4.470 0.002 0.000 0.284 32 S C -0.002 174.664 174.600 0.111 0.000 1.171 32 S CA -0.663 57.617 58.200 0.132 0.000 1.064 32 S CB 0.115 63.357 63.200 0.070 0.000 0.967 32 S HN 0.519 nan 8.310 nan 0.000 0.484 33 I N 3.338 123.979 120.570 0.118 0.000 2.406 33 I HA 0.351 4.522 4.170 0.002 0.000 0.290 33 I C 0.353 176.465 176.117 -0.007 0.000 0.999 33 I CA -0.461 60.855 61.300 0.026 0.000 1.124 33 I CB 1.526 39.499 38.000 -0.045 0.000 1.289 33 I HN 0.561 nan 8.210 nan 0.000 0.441 34 N N 5.126 123.843 118.700 0.028 0.000 2.234 34 N HA 0.102 4.844 4.740 0.002 0.000 0.227 34 N C -0.414 175.160 175.510 0.106 0.000 1.151 34 N CA -0.026 53.059 53.050 0.058 0.000 0.865 34 N CB 0.398 38.929 38.487 0.074 0.000 1.066 34 N HN 0.649 nan 8.380 nan 0.000 0.515 35 H N -1.778 117.284 119.070 -0.014 0.000 2.949 35 H HA 0.312 4.869 4.556 0.001 0.000 0.356 35 H C -1.329 173.988 175.328 -0.019 0.000 1.212 35 H CA -0.618 55.420 56.048 -0.015 0.000 1.136 35 H CB 1.038 30.785 29.762 -0.025 0.000 1.869 35 H HN -0.239 nan 8.280 nan 0.000 0.556 36 D N 1.059 121.474 120.400 0.025 0.000 2.338 36 D HA 0.327 4.968 4.640 0.002 0.000 0.255 36 D C -0.798 175.476 176.300 -0.042 0.000 1.237 36 D CA 0.119 54.102 54.000 -0.029 0.000 0.883 36 D CB 0.201 41.022 40.800 0.034 0.000 1.087 36 D HN 0.456 nan 8.370 nan 0.000 0.485 37 V N 3.787 123.598 119.914 -0.173 0.000 2.924 37 V HA 0.327 4.448 4.120 0.002 0.000 0.300 37 V C -1.702 174.269 176.094 -0.205 0.000 1.227 37 V CA -0.786 61.414 62.300 -0.167 0.000 0.954 37 V CB 2.155 33.805 31.823 -0.288 0.000 1.055 37 V HN 0.509 nan 8.190 nan 0.000 0.429 38 Q N 5.124 124.826 119.800 -0.164 0.000 2.360 38 Q HA 0.540 4.882 4.340 0.002 0.000 0.254 38 Q C -0.825 174.946 176.000 -0.382 0.000 0.975 38 Q CA -0.070 55.590 55.803 -0.238 0.000 0.912 38 Q CB 0.825 29.480 28.738 -0.139 0.000 1.212 38 Q HN 0.912 nan 8.270 nan 0.000 0.452 39 C N 3.410 122.365 119.300 -0.575 0.000 2.401 39 C HA 0.795 5.257 4.460 0.002 0.000 0.365 39 C C -0.296 174.300 174.990 -0.658 0.000 1.250 39 C CA -0.865 57.691 59.018 -0.770 0.000 2.131 39 C CB 0.402 27.194 27.740 -1.581 0.000 2.445 39 C HN 0.651 nan 8.230 nan 0.000 0.550 40 V N 3.151 122.797 119.914 -0.446 0.000 2.709 40 V HA 0.533 4.654 4.120 0.002 0.000 0.308 40 V C -0.550 175.399 176.094 -0.242 0.000 1.062 40 V CA -0.455 61.614 62.300 -0.384 0.000 0.901 40 V CB 1.857 33.421 31.823 -0.431 0.000 1.003 40 V HN 0.671 nan 8.190 nan 0.000 0.425 41 V N 3.636 123.398 119.914 -0.254 0.000 2.326 41 V HA 0.741 4.862 4.120 0.002 0.000 0.281 41 V C 0.375 176.250 176.094 -0.365 0.000 1.015 41 V CA -0.483 61.536 62.300 -0.469 0.000 0.823 41 V CB 1.483 32.891 31.823 -0.692 0.000 1.009 41 V HN 1.006 nan 8.190 nan 0.000 0.436 42 A N 4.502 127.142 122.820 -0.300 0.000 2.301 42 A HA 0.945 5.267 4.320 0.002 0.000 0.312 42 A C 0.243 177.788 177.584 -0.066 0.000 1.182 42 A CA 0.001 51.964 52.037 -0.122 0.000 0.826 42 A CB 1.012 19.976 19.000 -0.060 0.000 1.134 42 A HN 1.177 nan 8.150 nan 0.000 0.501 43 S N 0.519 116.235 115.700 0.027 0.000 2.643 43 S HA 0.751 5.222 4.470 0.002 0.000 0.270 43 S C -0.080 174.597 174.600 0.129 0.000 1.166 43 S CA -0.078 58.209 58.200 0.144 0.000 0.815 43 S CB 0.517 63.894 63.200 0.295 0.000 1.139 43 S HN 1.455 nan 8.310 nan 0.000 0.472 44 T N -0.825 113.822 114.554 0.156 0.000 2.754 44 T HA 0.424 4.776 4.350 0.002 0.000 0.286 44 T C 0.855 175.619 174.700 0.107 0.000 0.997 44 T CA -0.392 61.772 62.100 0.107 0.000 0.982 44 T CB -0.127 68.784 68.868 0.072 0.000 1.027 44 T HN 0.590 nan 8.240 nan 0.000 0.529 45 F N 1.204 121.125 119.950 -0.048 0.000 2.095 45 F HA -0.140 4.388 4.527 0.002 0.000 0.298 45 F C 2.484 178.246 175.800 -0.063 0.000 1.104 45 F CA 2.247 60.200 58.000 -0.078 0.000 1.232 45 F CB -0.730 38.181 39.000 -0.147 0.000 0.987 45 F HN 0.444 nan 8.300 nan 0.000 0.475 46 V N -1.567 118.335 119.914 -0.021 0.000 2.324 46 V HA -0.327 3.794 4.120 0.002 0.000 0.250 46 V C 2.280 178.274 176.094 -0.166 0.000 1.060 46 V CA 2.413 64.631 62.300 -0.138 0.000 1.042 46 V CB -1.258 30.450 31.823 -0.191 0.000 0.650 46 V HN 0.419 nan 8.190 nan 0.000 0.450 47 H N -0.685 118.399 119.070 0.022 0.000 2.470 47 H HA 0.177 4.734 4.556 0.002 0.000 0.289 47 H C 2.138 177.483 175.328 0.028 0.000 1.033 47 H CA 1.469 57.569 56.048 0.086 0.000 1.331 47 H CB 0.018 29.924 29.762 0.240 0.000 1.414 47 H HN 0.385 nan 8.280 nan 0.000 0.545 48 L N 0.875 122.110 121.223 0.020 0.000 2.056 48 L HA -0.034 4.307 4.340 0.002 0.000 0.207 48 L C 2.543 179.367 176.870 -0.077 0.000 1.078 48 L CA 1.546 56.361 54.840 -0.041 0.000 0.749 48 L CB -0.854 41.158 42.059 -0.078 0.000 0.901 48 L HN 0.183 nan 8.230 nan 0.000 0.433 49 A N -1.325 121.334 122.820 -0.269 0.000 1.898 49 A HA -0.210 4.112 4.320 0.002 0.000 0.216 49 A C 2.284 179.856 177.584 -0.020 0.000 1.181 49 A CA 1.711 53.672 52.037 -0.125 0.000 0.620 49 A CB -0.428 18.406 19.000 -0.277 0.000 0.819 49 A HN 0.399 nan 8.150 nan 0.000 0.442 50 M N 0.027 119.626 119.600 -0.002 0.000 2.073 50 M HA -0.197 4.285 4.480 0.002 0.000 0.258 50 M C 2.498 178.829 176.300 0.052 0.000 1.070 50 M CA 2.439 57.770 55.300 0.051 0.000 1.103 50 M CB -0.960 31.711 32.600 0.118 0.000 1.321 50 M HN 0.717 nan 8.290 nan 0.000 0.405 51 T N -1.642 112.950 114.554 0.063 0.000 2.777 51 T HA -0.149 4.202 4.350 0.002 0.000 0.266 51 T C 1.729 176.427 174.700 -0.004 0.000 1.040 51 T CA 1.356 63.471 62.100 0.025 0.000 1.141 51 T CB -0.386 68.465 68.868 -0.029 0.000 0.868 51 T HN 0.343 nan 8.240 nan 0.000 0.444 52 K N 0.822 121.221 120.400 -0.002 0.000 2.103 52 K HA -0.162 4.159 4.320 0.002 0.000 0.207 52 K C 2.534 179.115 176.600 -0.032 0.000 1.048 52 K CA 1.439 57.711 56.287 -0.025 0.000 0.930 52 K CB -0.063 32.410 32.500 -0.045 0.000 0.716 52 K HN 0.333 nan 8.250 nan 0.000 0.444 53 E N 0.065 120.256 120.200 -0.015 0.000 2.028 53 E HA -0.141 4.211 4.350 0.002 0.000 0.191 53 E C 1.943 178.536 176.600 -0.011 0.000 0.988 53 E CA 1.180 57.572 56.400 -0.012 0.000 0.799 53 E CB 0.185 29.888 29.700 0.004 0.000 0.755 53 E HN 0.306 nan 8.360 nan 0.000 0.447 54 R N -0.425 120.071 120.500 -0.006 0.000 2.394 54 R HA 0.160 4.501 4.340 0.002 0.000 0.220 54 R C 0.572 176.862 176.300 -0.016 0.000 0.887 54 R CA -0.273 55.821 56.100 -0.010 0.000 1.034 54 R CB 0.089 30.384 30.300 -0.009 0.000 1.179 54 R HN 0.029 nan 8.270 nan 0.000 0.561 55 L N 1.707 122.918 121.223 -0.020 0.000 2.361 55 L HA 0.224 4.566 4.340 0.002 0.000 0.278 55 L C -0.461 176.402 176.870 -0.011 0.000 1.113 55 L CA 0.541 55.360 54.840 -0.035 0.000 0.849 55 L CB 1.267 43.289 42.059 -0.061 0.000 1.155 55 L HN -0.131 nan 8.230 nan 0.000 0.452 56 S N 4.992 120.697 115.700 0.008 0.000 2.571 56 S HA 0.396 4.868 4.470 0.002 0.000 0.238 56 S C -1.528 173.128 174.600 0.094 0.000 1.153 56 S CA -0.537 57.687 58.200 0.038 0.000 1.141 56 S CB -0.237 62.970 63.200 0.012 0.000 1.133 56 S HN 0.809 nan 8.310 nan 0.000 0.464 57 H N 5.149 124.239 119.070 0.034 0.000 2.947 57 H HA 0.369 4.926 4.556 0.002 0.000 0.354 57 H C -2.422 172.976 175.328 0.117 0.000 1.085 57 H CA -1.378 54.727 56.048 0.095 0.000 1.253 57 H CB 2.468 32.332 29.762 0.169 0.000 1.757 57 H HN 0.333 nan 8.280 nan 0.000 0.523 58 P HA -0.074 nan 4.420 nan 0.000 0.223 58 P C 0.564 177.953 177.300 0.149 0.000 1.144 58 P CA 0.979 64.106 63.100 0.044 0.000 0.783 58 P CB 0.511 32.170 31.700 -0.069 0.000 0.771 59 K N -1.899 118.743 120.400 0.403 0.000 2.353 59 K HA 0.160 4.481 4.320 0.002 0.000 0.195 59 K C 0.289 176.838 176.600 -0.086 0.000 1.031 59 K CA -0.064 56.301 56.287 0.131 0.000 1.079 59 K CB 0.194 32.729 32.500 0.058 0.000 0.857 59 K HN 0.141 nan 8.250 nan 0.000 0.535 60 F N 0.516 120.459 119.950 -0.011 0.000 2.397 60 F HA 0.333 4.862 4.527 0.003 0.000 0.331 60 F C 0.227 175.939 175.800 -0.145 0.000 1.090 60 F CA -0.791 57.128 58.000 -0.135 0.000 1.065 60 F CB 1.452 40.384 39.000 -0.113 0.000 1.184 60 F HN -0.380 nan 8.300 nan 0.000 0.499 61 V N 4.165 124.027 119.914 -0.087 0.000 3.130 61 V HA 0.612 4.733 4.120 0.002 0.000 0.310 61 V C -0.807 175.200 176.094 -0.145 0.000 1.158 61 V CA -0.940 61.267 62.300 -0.155 0.000 1.029 61 V CB 2.494 34.090 31.823 -0.378 0.000 1.057 61 V HN 0.598 nan 8.190 nan 0.000 0.436 62 I N 2.130 122.661 120.570 -0.064 0.000 2.607 62 I HA 0.995 5.166 4.170 0.002 0.000 0.305 62 I C -0.319 175.836 176.117 0.062 0.000 0.995 62 I CA -0.538 60.742 61.300 -0.034 0.000 1.148 62 I CB 1.928 39.932 38.000 0.007 0.000 1.323 62 I HN 0.734 nan 8.210 nan 0.000 0.461 63 A N 3.342 126.204 122.820 0.069 0.000 2.515 63 A HA 0.878 5.199 4.320 0.002 0.000 0.298 63 A C -0.503 177.163 177.584 0.136 0.000 1.059 63 A CA -0.537 51.611 52.037 0.186 0.000 0.698 63 A CB 1.439 20.545 19.000 0.177 0.000 1.289 63 A HN 1.162 nan 8.150 nan 0.000 0.404 64 A N 0.238 123.160 122.820 0.169 0.000 2.271 64 A HA 0.606 4.927 4.320 0.002 0.000 0.288 64 A C 0.437 178.042 177.584 0.035 0.000 1.094 64 A CA -0.212 51.883 52.037 0.097 0.000 0.828 64 A CB 0.455 19.507 19.000 0.087 0.000 1.091 64 A HN 0.858 nan 8.150 nan 0.000 0.493 65 Q N -0.721 119.084 119.800 0.009 0.000 2.317 65 Q HA 0.173 4.514 4.340 0.002 0.000 0.220 65 Q C -0.619 175.352 176.000 -0.049 0.000 0.873 65 Q CA 0.159 55.950 55.803 -0.018 0.000 0.936 65 Q CB 0.486 29.217 28.738 -0.011 0.000 1.105 65 Q HN 0.746 nan 8.270 nan 0.000 0.520 66 N N -0.531 118.126 118.700 -0.071 0.000 2.928 66 N HA 0.395 5.137 4.740 0.002 0.000 0.247 66 N C -2.202 173.236 175.510 -0.120 0.000 1.141 66 N CA -0.214 52.769 53.050 -0.112 0.000 0.977 66 N CB 1.603 40.011 38.487 -0.132 0.000 1.663 66 N HN 0.034 nan 8.380 nan 0.000 0.509 67 A N 0.992 123.722 122.820 -0.149 0.000 2.311 67 A HA 0.629 4.950 4.320 0.002 0.000 0.306 67 A C 1.077 178.592 177.584 -0.115 0.000 1.189 67 A CA -0.111 51.846 52.037 -0.133 0.000 0.791 67 A CB 0.694 19.587 19.000 -0.179 0.000 1.172 67 A HN 0.785 nan 8.150 nan 0.000 0.481 68 G N 1.877 110.620 108.800 -0.096 0.000 2.443 68 G HA2 0.149 4.111 3.960 0.002 0.000 0.219 68 G HA3 0.149 4.111 3.960 0.002 0.000 0.219 68 G C 0.471 175.329 174.900 -0.070 0.000 1.131 68 G CA 1.165 46.212 45.100 -0.088 0.000 0.775 68 G HN 1.039 nan 8.290 nan 0.000 0.547 69 N N -3.150 115.514 118.700 -0.061 0.000 3.308 69 N HA 0.462 5.203 4.740 0.002 0.000 0.276 69 N C 0.819 176.309 175.510 -0.034 0.000 1.533 69 N CA 0.058 53.081 53.050 -0.045 0.000 0.878 69 N CB 0.530 38.996 38.487 -0.036 0.000 1.566 69 N HN 0.014 nan 8.380 nan 0.000 0.546 70 A N -0.128 122.679 122.820 -0.021 0.000 1.892 70 A HA -0.206 4.116 4.320 0.002 0.000 0.218 70 A C 1.260 178.849 177.584 0.008 0.000 1.188 70 A CA 2.199 54.234 52.037 -0.005 0.000 0.631 70 A CB -1.118 17.881 19.000 -0.003 0.000 0.822 70 A HN 0.732 nan 8.150 nan 0.000 0.447 71 D N 0.216 120.615 120.400 -0.000 0.000 2.182 71 D HA 0.047 4.688 4.640 0.002 0.000 0.201 71 D C 1.340 177.646 176.300 0.009 0.000 0.986 71 D CA 1.187 55.190 54.000 0.004 0.000 0.847 71 D CB -0.493 40.301 40.800 -0.009 0.000 0.942 71 D HN 0.505 nan 8.370 nan 0.000 0.467 81 A N 0.648 123.560 122.820 0.153 0.000 1.873 81 A HA -0.158 4.163 4.320 0.002 0.000 0.215 81 A C 2.301 179.955 177.584 0.117 0.000 1.186 81 A CA 2.314 54.422 52.037 0.119 0.000 0.616 81 A CB -0.607 18.434 19.000 0.069 0.000 0.823 81 A HN 0.560 nan 8.150 nan 0.000 0.442 82 S N -0.100 115.662 115.700 0.103 0.000 2.383 82 S HA -0.049 4.422 4.470 0.002 0.000 0.227 82 S C 1.907 176.610 174.600 0.172 0.000 1.026 82 S CA 1.287 59.547 58.200 0.101 0.000 0.981 82 S CB -0.675 62.548 63.200 0.039 0.000 0.818 82 S HN 0.413 nan 8.310 nan 0.000 0.472 83 L N 0.845 122.195 121.223 0.210 0.000 2.017 83 L HA -0.074 4.267 4.340 0.002 0.000 0.208 83 L C 2.904 179.961 176.870 0.311 0.000 1.073 83 L CA 1.277 56.309 54.840 0.322 0.000 0.745 83 L CB -0.411 41.887 42.059 0.398 0.000 0.894 83 L HN 0.212 nan 8.230 nan 0.000 0.432 84 K N -0.110 120.410 120.400 0.200 0.000 2.074 84 K HA -0.261 4.060 4.320 0.002 0.000 0.209 84 K C 1.719 178.344 176.600 0.041 0.000 1.048 84 K CA 1.789 58.054 56.287 -0.037 0.000 0.926 84 K CB -0.574 31.850 32.500 -0.126 0.000 0.713 84 K HN 0.272 nan 8.250 nan 0.000 0.444 85 D N -0.480 119.982 120.400 0.103 0.000 2.218 85 D HA -0.140 4.501 4.640 0.002 0.000 0.204 85 D C 1.524 177.923 176.300 0.164 0.000 0.976 85 D CA 0.493 54.557 54.000 0.107 0.000 0.853 85 D CB -0.038 40.829 40.800 0.110 0.000 0.939 85 D HN 0.117 nan 8.370 nan 0.000 0.481 86 F N -0.540 119.456 119.950 0.076 0.000 2.615 86 F HA 0.227 4.755 4.527 0.002 0.000 0.297 86 F C 1.736 177.581 175.800 0.076 0.000 1.124 86 F CA 1.202 59.266 58.000 0.106 0.000 1.451 86 F CB 0.607 39.722 39.000 0.192 0.000 1.103 86 F HN 0.073 nan 8.300 nan 0.000 0.569 87 G N 0.191 109.037 108.800 0.077 0.000 2.175 87 G HA2 -0.168 3.794 3.960 0.002 0.000 0.182 87 G HA3 -0.168 3.794 3.960 0.002 0.000 0.182 87 G C -0.418 174.524 174.900 0.069 0.000 1.003 87 G CA -0.015 45.081 45.100 -0.007 0.000 0.666 87 G HN 0.201 nan 8.290 nan 0.000 0.506 88 V N 1.792 121.807 119.914 0.168 0.000 2.406 88 V HA 0.419 4.540 4.120 0.002 0.000 0.272 88 V C 0.656 176.801 176.094 0.086 0.000 1.043 88 V CA -0.437 62.002 62.300 0.232 0.000 0.915 88 V CB 1.454 33.511 31.823 0.389 0.000 0.988 88 V HN 0.286 nan 8.190 nan 0.000 0.466 89 N N 2.700 121.486 118.700 0.143 0.000 2.184 89 N HA 0.115 4.856 4.740 0.002 0.000 0.206 89 N C -0.574 175.058 175.510 0.202 0.000 1.151 89 N CA 0.143 53.158 53.050 -0.058 0.000 0.878 89 N CB 0.834 39.340 38.487 0.031 0.000 1.014 89 N HN 0.628 nan 8.380 nan 0.000 0.512 90 W N 0.890 122.370 121.300 0.300 0.000 2.761 90 W HA 0.651 5.312 4.660 0.001 0.000 0.340 90 W C -0.433 176.268 176.519 0.303 0.000 1.072 90 W CA -0.515 57.010 57.345 0.300 0.000 1.215 90 W CB 1.490 31.027 29.460 0.129 0.000 1.420 90 W HN -0.303 nan 8.180 nan 0.000 0.519 91 I N 2.067 122.828 120.570 0.318 0.000 2.692 91 I HA 0.461 4.632 4.170 0.002 0.000 0.293 91 I C -1.526 174.626 176.117 0.058 0.000 1.200 91 I CA -0.938 60.398 61.300 0.060 0.000 1.036 91 I CB 1.546 39.351 38.000 -0.324 0.000 1.258 91 I HN 0.057 nan 8.210 nan 0.000 0.421 92 V N 7.723 127.663 119.914 0.044 0.000 2.407 92 V HA 0.514 4.636 4.120 0.002 0.000 0.278 92 V C -0.129 175.967 176.094 0.004 0.000 1.037 92 V CA -0.290 62.037 62.300 0.045 0.000 0.900 92 V CB 1.323 33.169 31.823 0.038 0.000 0.983 92 V HN 0.482 nan 8.190 nan 0.000 0.459 93 L N 3.095 124.322 121.223 0.006 0.000 2.371 93 L HA 0.762 5.104 4.340 0.002 0.000 0.262 93 L C 1.121 177.996 176.870 0.009 0.000 1.006 93 L CA -0.334 54.495 54.840 -0.019 0.000 0.818 93 L CB 1.997 44.011 42.059 -0.074 0.000 1.354 93 L HN 0.784 nan 8.230 nan 0.000 0.415 94 G N 0.227 109.022 108.800 -0.008 0.000 2.175 94 G HA2 -0.342 3.620 3.960 0.002 0.000 0.265 94 G HA3 -0.342 3.620 3.960 0.002 0.000 0.265 94 G C 0.239 175.149 174.900 0.016 0.000 0.979 94 G CA 0.867 45.949 45.100 -0.029 0.000 0.663 94 G HN 0.921 nan 8.290 nan 0.000 0.533 95 H N 1.105 120.177 119.070 0.003 0.000 2.964 95 H HA 0.343 4.900 4.556 0.002 0.000 0.368 95 H C 2.136 177.525 175.328 0.101 0.000 1.212 95 H CA 1.489 57.572 56.048 0.057 0.000 1.421 95 H CB 0.663 30.462 29.762 0.062 0.000 1.385 95 H HN 0.374 nan 8.280 nan 0.000 0.614 96 S N 1.696 116.995 115.700 -0.669 0.000 2.370 96 S HA -0.269 4.203 4.470 0.002 0.000 0.226 96 S C 1.947 176.601 174.600 0.091 0.000 1.033 96 S CA 1.293 59.459 58.200 -0.056 0.000 1.011 96 S CB -0.486 62.737 63.200 0.039 0.000 0.852 96 S HN 0.844 nan 8.310 nan 0.000 0.457 97 E N 1.044 121.250 120.200 0.010 0.000 2.171 97 E HA -0.229 4.122 4.350 0.002 0.000 0.197 97 E C 2.222 179.053 176.600 0.385 0.000 0.997 97 E CA 1.050 57.632 56.400 0.304 0.000 0.810 97 E CB 0.006 29.959 29.700 0.421 0.000 0.738 97 E HN 0.358 nan 8.360 nan 0.000 0.467 98 R N 0.049 120.704 120.500 0.258 0.000 2.075 98 R HA 0.014 4.356 4.340 0.002 0.000 0.226 98 R C 2.371 178.685 176.300 0.023 0.000 1.114 98 R CA 1.095 57.303 56.100 0.181 0.000 0.972 98 R CB -0.366 29.970 30.300 0.060 0.000 0.869 98 R HN 0.267 nan 8.270 nan 0.000 0.437 99 R N -0.942 119.437 120.500 -0.202 0.000 2.075 99 R HA -0.020 4.321 4.340 0.002 0.000 0.226 99 R C 2.009 177.932 176.300 -0.630 0.000 1.114 99 R CA 0.943 56.684 56.100 -0.598 0.000 0.972 99 R CB -0.011 29.578 30.300 -1.184 0.000 0.869 99 R HN 0.279 nan 8.270 nan 0.000 0.437 100 W N -0.954 120.376 121.300 0.051 0.000 2.683 100 W HA 0.099 4.760 4.660 0.002 0.000 0.267 100 W C 1.700 178.244 176.519 0.042 0.000 1.243 100 W CA -0.100 57.265 57.345 0.034 0.000 1.380 100 W CB -0.420 29.047 29.460 0.011 0.000 1.063 100 W HN 0.040 nan 8.180 nan 0.000 0.599 101 Y N -0.790 119.575 120.300 0.109 0.000 2.262 101 Y HA -0.121 4.431 4.550 0.002 0.000 0.295 101 Y C 2.107 177.876 175.900 -0.218 0.000 1.121 101 Y CA 1.729 59.776 58.100 -0.087 0.000 1.144 101 Y CB -0.614 37.734 38.460 -0.187 0.000 1.043 101 Y HN -0.248 nan 8.280 nan 0.000 0.528 102 Y N -0.389 119.996 120.300 0.141 0.000 2.523 102 Y HA 0.231 4.783 4.550 0.002 0.000 0.279 102 Y C 1.888 177.761 175.900 -0.044 0.000 1.139 102 Y CA 0.578 58.704 58.100 0.044 0.000 1.296 102 Y CB -0.055 38.450 38.460 0.075 0.000 1.045 102 Y HN 0.202 nan 8.280 nan 0.000 0.538 103 G N 1.046 109.864 108.800 0.030 0.000 2.176 103 G HA2 -0.296 3.666 3.960 0.002 0.000 0.252 103 G HA3 -0.296 3.666 3.960 0.002 0.000 0.252 103 G C -0.245 174.615 174.900 -0.068 0.000 1.024 103 G CA -0.033 45.034 45.100 -0.056 0.000 0.755 103 G HN 0.419 nan 8.290 nan 0.000 0.507 104 E N 1.370 121.528 120.200 -0.070 0.000 2.366 104 E HA 0.338 4.690 4.350 0.002 0.000 0.266 104 E C 1.323 177.836 176.600 -0.146 0.000 1.015 104 E CA 0.590 56.936 56.400 -0.090 0.000 0.906 104 E CB 0.549 30.198 29.700 -0.084 0.000 0.979 104 E HN 0.519 nan 8.360 nan 0.000 0.443 105 T N 0.903 115.392 114.554 -0.108 0.000 2.816 105 T HA 0.087 4.438 4.350 0.002 0.000 0.282 105 T C 1.120 175.757 174.700 -0.106 0.000 0.993 105 T CA -0.833 61.203 62.100 -0.107 0.000 0.994 105 T CB 0.744 69.570 68.868 -0.070 0.000 1.025 105 T HN 0.255 nan 8.240 nan 0.000 0.529 106 N N 0.872 119.515 118.700 -0.095 0.000 2.132 106 N HA -0.133 4.609 4.740 0.002 0.000 0.191 106 N C 1.659 177.128 175.510 -0.067 0.000 1.015 106 N CA 1.517 54.517 53.050 -0.082 0.000 0.864 106 N CB -0.474 37.975 38.487 -0.063 0.000 1.006 106 N HN 0.694 nan 8.380 nan 0.000 0.430 107 E N 0.497 120.664 120.200 -0.055 0.000 2.046 107 E HA 0.074 4.426 4.350 0.002 0.000 0.190 107 E C 2.150 178.719 176.600 -0.050 0.000 0.982 107 E CA 0.312 56.686 56.400 -0.043 0.000 0.800 107 E CB -0.257 29.424 29.700 -0.032 0.000 0.756 107 E HN 0.343 nan 8.360 nan 0.000 0.449 108 I N 0.426 120.962 120.570 -0.057 0.000 2.208 108 I HA -0.266 3.906 4.170 0.002 0.000 0.245 108 I C 2.438 178.512 176.117 -0.072 0.000 1.097 108 I CA 1.219 62.482 61.300 -0.061 0.000 1.363 108 I CB -0.381 37.583 38.000 -0.061 0.000 1.051 108 I HN 0.104 nan 8.210 nan 0.000 0.413 109 V N 0.268 120.133 119.914 -0.082 0.000 2.453 109 V HA -0.141 3.980 4.120 0.002 0.000 0.247 109 V C 2.534 178.576 176.094 -0.086 0.000 1.048 109 V CA 1.667 63.915 62.300 -0.087 0.000 1.049 109 V CB -0.577 31.189 31.823 -0.095 0.000 0.672 109 V HN 0.326 nan 8.190 nan 0.000 0.457 110 A N 0.373 123.147 122.820 -0.076 0.000 1.883 110 A HA -0.249 4.072 4.320 0.002 0.000 0.217 110 A C 1.968 179.509 177.584 -0.072 0.000 1.186 110 A CA 2.199 54.193 52.037 -0.072 0.000 0.624 110 A CB -0.994 17.977 19.000 -0.049 0.000 0.822 110 A HN 0.618 nan 8.150 nan 0.000 0.444 111 D N -0.383 119.980 120.400 -0.061 0.000 2.144 111 D HA -0.104 4.537 4.640 0.002 0.000 0.199 111 D C 1.950 178.208 176.300 -0.070 0.000 0.984 111 D CA 1.297 55.263 54.000 -0.057 0.000 0.834 111 D CB -0.225 40.547 40.800 -0.047 0.000 0.955 111 D HN 0.525 nan 8.370 nan 0.000 0.465 112 K N 0.322 120.672 120.400 -0.083 0.000 2.057 112 K HA -0.051 4.271 4.320 0.002 0.000 0.206 112 K C 2.223 178.753 176.600 -0.118 0.000 1.050 112 K CA 0.488 56.714 56.287 -0.102 0.000 0.935 112 K CB -0.093 32.341 32.500 -0.110 0.000 0.715 112 K HN -0.035 nan 8.250 nan 0.000 0.439 113 V N 1.643 121.486 119.914 -0.119 0.000 2.255 113 V HA -0.311 3.810 4.120 0.002 0.000 0.247 113 V C 2.397 178.411 176.094 -0.132 0.000 1.051 113 V CA 2.225 64.442 62.300 -0.139 0.000 1.018 113 V CB -0.751 30.978 31.823 -0.157 0.000 0.641 113 V HN 0.392 nan 8.190 nan 0.000 0.445 114 A N -0.216 122.536 122.820 -0.113 0.000 1.902 114 A HA -0.098 4.223 4.320 0.002 0.000 0.217 114 A C 2.404 179.950 177.584 -0.064 0.000 1.181 114 A CA 2.105 54.087 52.037 -0.092 0.000 0.623 114 A CB -0.836 18.122 19.000 -0.069 0.000 0.818 114 A HN 0.598 nan 8.150 nan 0.000 0.443 115 A N -0.314 122.471 122.820 -0.060 0.000 1.972 115 A HA 0.193 4.514 4.320 0.002 0.000 0.219 115 A C 2.443 180.014 177.584 -0.022 0.000 1.169 115 A CA 1.983 53.997 52.037 -0.039 0.000 0.635 115 A CB -0.832 18.141 19.000 -0.044 0.000 0.810 115 A HN 0.978 nan 8.150 nan 0.000 0.446 116 A N -0.538 122.246 122.820 -0.061 0.000 1.872 116 A HA 0.067 4.388 4.320 0.002 0.000 0.214 116 A C 2.192 179.826 177.584 0.083 0.000 1.187 116 A CA 1.513 53.527 52.037 -0.039 0.000 0.614 116 A CB -0.987 17.877 19.000 -0.228 0.000 0.826 116 A HN 0.354 nan 8.150 nan 0.000 0.442 117 V N 0.218 120.124 119.914 -0.012 0.000 2.250 117 V HA -0.351 3.770 4.120 0.002 0.000 0.250 117 V C 2.992 179.089 176.094 0.005 0.000 1.060 117 V CA 2.223 64.507 62.300 -0.027 0.000 1.030 117 V CB -1.269 30.500 31.823 -0.091 0.000 0.643 117 V HN 0.616 nan 8.190 nan 0.000 0.445 118 A N -1.267 121.555 122.820 0.005 0.000 2.178 118 A HA -0.143 4.178 4.320 0.002 0.000 0.218 118 A C 2.234 179.839 177.584 0.035 0.000 1.157 118 A CA 1.888 53.932 52.037 0.012 0.000 0.689 118 A CB -0.366 18.636 19.000 0.004 0.000 0.787 118 A HN 0.512 nan 8.150 nan 0.000 0.465 119 S N -2.158 113.594 115.700 0.088 0.000 2.540 119 S HA 0.401 4.872 4.470 0.002 0.000 0.218 119 S C 1.258 175.876 174.600 0.031 0.000 0.977 119 S CA 0.643 58.910 58.200 0.112 0.000 0.918 119 S CB 0.391 63.748 63.200 0.263 0.000 0.806 119 S HN 1.529 nan 8.310 nan 0.000 0.496 120 G N 1.081 109.884 108.800 0.004 0.000 2.157 120 G HA2 -0.228 3.733 3.960 0.002 0.000 0.239 120 G HA3 -0.228 3.733 3.960 0.002 0.000 0.239 120 G C -0.038 174.749 174.900 -0.189 0.000 0.982 120 G CA -0.541 44.497 45.100 -0.105 0.000 0.650 120 G HN 0.414 nan 8.290 nan 0.000 0.527 121 F N 1.054 120.937 119.950 -0.112 0.000 2.418 121 F HA 0.645 5.173 4.527 0.002 0.000 0.341 121 F C 1.273 176.882 175.800 -0.317 0.000 1.120 121 F CA -0.478 57.418 58.000 -0.173 0.000 1.232 121 F CB 0.722 39.647 39.000 -0.125 0.000 1.175 121 F HN -0.082 nan 8.300 nan 0.000 0.569 122 M N 3.131 122.499 119.600 -0.387 0.000 2.185 122 M HA 0.261 4.742 4.480 0.002 0.000 0.357 122 M C -0.792 175.207 176.300 -0.502 0.000 1.260 122 M CA -0.361 54.474 55.300 -0.776 0.000 1.124 122 M CB 0.957 32.373 32.600 -1.973 0.000 1.600 122 M HN 0.147 nan 8.290 nan 0.000 0.467 123 V N 5.705 125.424 119.914 -0.326 0.000 2.378 123 V HA 0.424 4.545 4.120 0.002 0.000 0.288 123 V C 0.107 176.162 176.094 -0.065 0.000 1.016 123 V CA -0.622 61.589 62.300 -0.148 0.000 0.840 123 V CB 1.564 33.300 31.823 -0.145 0.000 0.994 123 V HN 0.672 nan 8.190 nan 0.000 0.431 124 I N 4.733 125.338 120.570 0.059 0.000 2.291 124 I HA 0.505 4.676 4.170 0.002 0.000 0.292 124 I C 0.681 176.828 176.117 0.050 0.000 1.064 124 I CA 0.048 61.411 61.300 0.105 0.000 1.269 124 I CB 1.057 39.172 38.000 0.192 0.000 1.418 124 I HN 0.676 nan 8.210 nan 0.000 0.485 125 A N 6.620 129.453 122.820 0.020 0.000 2.260 125 A HA 0.556 4.877 4.320 0.002 0.000 0.314 125 A C -0.397 177.207 177.584 0.033 0.000 1.257 125 A CA -0.414 51.621 52.037 -0.003 0.000 0.871 125 A CB 0.431 19.394 19.000 -0.062 0.000 1.166 125 A HN 0.781 nan 8.150 nan 0.000 0.522 126 C N 3.429 122.754 119.300 0.041 0.000 2.365 126 C HA 0.774 5.236 4.460 0.002 0.000 0.351 126 C C 0.455 175.470 174.990 0.041 0.000 1.240 126 C CA -0.475 58.580 59.018 0.062 0.000 2.062 126 C CB -0.477 27.320 27.740 0.095 0.000 2.387 126 C HN 0.779 nan 8.230 nan 0.000 0.537 127 I N 0.144 120.759 120.570 0.076 0.000 3.174 127 I HA 1.014 5.186 4.170 0.002 0.000 0.313 127 I C -0.260 175.955 176.117 0.162 0.000 1.155 127 I CA -0.525 60.836 61.300 0.102 0.000 0.977 127 I CB 2.224 40.280 38.000 0.093 0.000 1.248 127 I HN 0.869 nan 8.210 nan 0.000 0.453 128 G N 2.252 111.189 108.800 0.228 0.000 2.343 128 G HA2 0.285 4.246 3.960 0.002 0.000 0.298 128 G HA3 0.285 4.246 3.960 0.002 0.000 0.298 128 G C -1.823 173.280 174.900 0.338 0.000 1.644 128 G CA -0.616 44.626 45.100 0.235 0.000 0.958 128 G HN 1.048 nan 8.290 nan 0.000 0.702 129 E N 0.207 120.619 120.200 0.353 0.000 2.227 129 E HA 0.725 5.076 4.350 0.002 0.000 0.268 129 E C 0.538 177.304 176.600 0.276 0.000 0.990 129 E CA -0.071 56.513 56.400 0.306 0.000 0.856 129 E CB 1.545 31.376 29.700 0.219 0.000 1.159 129 E HN 0.872 nan 8.360 nan 0.000 0.401 130 T N -0.778 113.889 114.554 0.188 0.000 2.771 130 T HA 0.158 4.509 4.350 0.002 0.000 0.290 130 T C 1.259 176.042 174.700 0.138 0.000 1.005 130 T CA -0.465 61.681 62.100 0.078 0.000 0.944 130 T CB 0.566 69.455 68.868 0.034 0.000 1.147 130 T HN 0.418 nan 8.240 nan 0.000 0.534 131 L N 0.768 122.061 121.223 0.115 0.000 2.027 131 L HA 0.017 4.359 4.340 0.002 0.000 0.206 131 L C 2.903 179.791 176.870 0.031 0.000 1.074 131 L CA 2.281 57.191 54.840 0.117 0.000 0.745 131 L CB -1.356 40.769 42.059 0.109 0.000 0.898 131 L HN 0.957 nan 8.230 nan 0.000 0.433 132 Q N 0.294 120.110 119.800 0.027 0.000 2.096 132 Q HA -0.290 4.051 4.340 0.002 0.000 0.208 132 Q C 1.898 177.899 176.000 0.002 0.000 0.993 132 Q CA 2.604 58.416 55.803 0.015 0.000 0.862 132 Q CB -0.650 28.103 28.738 0.025 0.000 0.915 132 Q HN 0.662 nan 8.270 nan 0.000 0.416 133 E N -0.297 119.912 120.200 0.015 0.000 2.058 133 E HA -0.226 4.125 4.350 0.002 0.000 0.194 133 E C 2.145 178.712 176.600 -0.056 0.000 0.997 133 E CA 1.311 57.713 56.400 0.004 0.000 0.801 133 E CB -0.202 29.527 29.700 0.047 0.000 0.746 133 E HN 0.320 nan 8.360 nan 0.000 0.450 134 R N 1.378 121.802 120.500 -0.126 0.000 2.082 134 R HA -0.162 4.179 4.340 0.002 0.000 0.234 134 R C 1.989 178.169 176.300 -0.200 0.000 1.136 134 R CA 1.873 57.804 56.100 -0.281 0.000 0.935 134 R CB -0.127 29.798 30.300 -0.626 0.000 0.842 134 R HN 0.162 nan 8.270 nan 0.000 0.430 135 E N -0.152 119.964 120.200 -0.141 0.000 2.153 135 E HA -0.142 4.210 4.350 0.002 0.000 0.194 135 E C 1.533 178.096 176.600 -0.061 0.000 0.988 135 E CA 1.546 57.892 56.400 -0.090 0.000 0.811 135 E CB -0.105 29.568 29.700 -0.046 0.000 0.746 135 E HN 0.505 nan 8.360 nan 0.000 0.466 136 S N -0.621 115.050 115.700 -0.048 0.000 2.631 136 S HA 0.230 4.701 4.470 0.002 0.000 0.217 136 S C 1.378 175.957 174.600 -0.034 0.000 0.958 136 S CA 0.274 58.456 58.200 -0.031 0.000 0.920 136 S CB 0.485 63.676 63.200 -0.015 0.000 0.776 136 S HN 0.351 nan 8.310 nan 0.000 0.517 137 G N 1.695 110.463 108.800 -0.054 0.000 2.137 137 G HA2 -0.250 3.712 3.960 0.002 0.000 0.237 137 G HA3 -0.250 3.712 3.960 0.002 0.000 0.237 137 G C 0.584 175.462 174.900 -0.036 0.000 1.002 137 G CA 0.150 45.221 45.100 -0.049 0.000 0.702 137 G HN 0.559 nan 8.290 nan 0.000 0.515 138 R N -0.479 120.001 120.500 -0.034 0.000 2.362 138 R HA 0.193 4.534 4.340 0.002 0.000 0.227 138 R C 2.327 178.624 176.300 -0.005 0.000 0.905 138 R CA 0.580 56.673 56.100 -0.012 0.000 1.067 138 R CB -0.051 30.250 30.300 0.001 0.000 1.078 138 R HN 0.310 nan 8.270 nan 0.000 0.516 139 T N 1.638 116.177 114.554 -0.025 0.000 2.592 139 T HA -0.310 4.041 4.350 0.002 0.000 0.267 139 T C 2.022 176.732 174.700 0.017 0.000 1.060 139 T CA 2.173 64.272 62.100 -0.001 0.000 1.167 139 T CB -0.224 68.623 68.868 -0.036 0.000 0.863 139 T HN 0.432 nan 8.240 nan 0.000 0.431 140 A N 0.468 123.289 122.820 0.001 0.000 1.858 140 A HA -0.053 4.269 4.320 0.002 0.000 0.216 140 A C 2.605 180.191 177.584 0.003 0.000 1.190 140 A CA 1.809 53.848 52.037 0.004 0.000 0.617 140 A CB -1.230 17.776 19.000 0.010 0.000 0.827 140 A HN 0.366 nan 8.150 nan 0.000 0.443 141 V N -0.305 119.614 119.914 0.009 0.000 2.343 141 V HA -0.200 3.922 4.120 0.002 0.000 0.247 141 V C 2.414 178.507 176.094 -0.002 0.000 1.051 141 V CA 2.501 64.806 62.300 0.008 0.000 1.036 141 V CB -0.412 31.420 31.823 0.015 0.000 0.654 141 V HN 0.319 nan 8.190 nan 0.000 0.451 142 V N -0.378 119.544 119.914 0.014 0.000 2.307 142 V HA -0.180 3.941 4.120 0.002 0.000 0.245 142 V C 2.483 178.587 176.094 0.016 0.000 1.045 142 V CA 2.141 64.457 62.300 0.028 0.000 1.024 142 V CB -0.297 31.564 31.823 0.064 0.000 0.651 142 V HN 0.451 nan 8.190 nan 0.000 0.449 143 V N -0.220 119.710 119.914 0.027 0.000 2.358 143 V HA -0.191 3.931 4.120 0.002 0.000 0.246 143 V C 2.223 178.255 176.094 -0.103 0.000 1.047 143 V CA 1.718 64.033 62.300 0.025 0.000 1.035 143 V CB -0.456 31.415 31.823 0.081 0.000 0.658 143 V HN 0.436 nan 8.190 nan 0.000 0.452 144 L N -0.464 120.664 121.223 -0.159 0.000 2.217 144 L HA -0.102 4.240 4.340 0.002 0.000 0.211 144 L C 2.535 179.167 176.870 -0.397 0.000 1.107 144 L CA 1.454 56.066 54.840 -0.380 0.000 0.783 144 L CB -0.987 40.909 42.059 -0.272 0.000 0.919 144 L HN 0.340 nan 8.230 nan 0.000 0.442 145 T N -0.808 113.638 114.554 -0.180 0.000 2.867 145 T HA -0.188 4.163 4.350 0.002 0.000 0.268 145 T C 1.921 176.543 174.700 -0.130 0.000 1.057 145 T CA 1.172 63.203 62.100 -0.116 0.000 1.136 145 T CB -0.052 68.789 68.868 -0.045 0.000 0.874 145 T HN 0.379 nan 8.240 nan 0.000 0.466 146 Q N 0.072 119.794 119.800 -0.130 0.000 2.049 146 Q HA 0.122 4.464 4.340 0.002 0.000 0.198 146 Q C 2.334 178.246 176.000 -0.146 0.000 0.971 146 Q CA 0.992 56.733 55.803 -0.104 0.000 0.833 146 Q CB -0.191 28.515 28.738 -0.054 0.000 0.896 146 Q HN 0.452 nan 8.270 nan 0.000 0.434 147 I N 0.344 120.768 120.570 -0.243 0.000 2.546 147 I HA -0.204 3.967 4.170 0.002 0.000 0.255 147 I C 2.021 177.896 176.117 -0.404 0.000 1.163 147 I CA 0.603 61.727 61.300 -0.294 0.000 1.457 147 I CB -0.021 37.778 38.000 -0.334 0.000 1.092 147 I HN 0.142 nan 8.210 nan 0.000 0.434 148 A N 0.698 123.203 122.820 -0.524 0.000 1.877 148 A HA -0.171 4.151 4.320 0.002 0.000 0.216 148 A C 2.489 180.082 177.584 0.015 0.000 1.186 148 A CA 1.678 53.589 52.037 -0.210 0.000 0.620 148 A CB -0.998 17.967 19.000 -0.059 0.000 0.822 148 A HN 0.511 nan 8.150 nan 0.000 0.443 149 A N 0.003 122.803 122.820 -0.035 0.000 1.908 149 A HA -0.121 4.201 4.320 0.002 0.000 0.218 149 A C 2.127 179.714 177.584 0.005 0.000 1.181 149 A CA 1.566 53.601 52.037 -0.004 0.000 0.627 149 A CB -0.661 18.320 19.000 -0.031 0.000 0.818 149 A HN 0.511 nan 8.150 nan 0.000 0.445 150 I N -0.263 120.295 120.570 -0.020 0.000 2.118 150 I HA -0.344 3.828 4.170 0.002 0.000 0.241 150 I C 2.987 179.132 176.117 0.046 0.000 1.070 150 I CA 1.319 62.602 61.300 -0.029 0.000 1.327 150 I CB -0.394 37.562 38.000 -0.073 0.000 1.034 150 I HN 0.378 nan 8.210 nan 0.000 0.405 151 A N 0.282 123.239 122.820 0.229 0.000 1.972 151 A HA -0.256 4.065 4.320 0.002 0.000 0.219 151 A C 2.366 180.133 177.584 0.304 0.000 1.169 151 A CA 1.708 54.031 52.037 0.478 0.000 0.635 151 A CB -0.548 18.951 19.000 0.833 0.000 0.810 151 A HN 0.356 nan 8.150 nan 0.000 0.446 152 K N -0.402 120.122 120.400 0.207 0.000 2.152 152 K HA -0.155 4.167 4.320 0.002 0.000 0.206 152 K C 0.944 177.600 176.600 0.093 0.000 1.048 152 K CA 1.365 57.736 56.287 0.141 0.000 0.933 152 K CB -0.002 32.558 32.500 0.101 0.000 0.721 152 K HN 0.217 nan 8.250 nan 0.000 0.447 153 K N 0.319 120.755 120.400 0.060 0.000 2.374 153 K HA 0.176 4.498 4.320 0.002 0.000 0.196 153 K C 0.196 176.801 176.600 0.008 0.000 1.023 153 K CA 0.153 56.452 56.287 0.020 0.000 1.103 153 K CB 0.393 32.886 32.500 -0.013 0.000 0.848 153 K HN 0.160 nan 8.250 nan 0.000 0.528 154 L N 1.328 122.577 121.223 0.042 0.000 2.334 154 L HA 0.337 4.679 4.340 0.002 0.000 0.273 154 L C 0.306 177.257 176.870 0.135 0.000 1.013 154 L CA -0.890 53.964 54.840 0.023 0.000 0.816 154 L CB 1.612 43.593 42.059 -0.131 0.000 1.278 154 L HN -0.197 nan 8.230 nan 0.000 0.431 155 K N 1.271 121.737 120.400 0.111 0.000 2.087 155 K HA 0.207 4.529 4.320 0.002 0.000 0.255 155 K C 0.498 177.263 176.600 0.275 0.000 0.988 155 K CA -0.634 55.744 56.287 0.151 0.000 0.915 155 K CB 1.789 34.342 32.500 0.088 0.000 1.043 155 K HN 0.463 nan 8.250 nan 0.000 0.457 156 K N 1.418 121.959 120.400 0.235 0.000 2.044 156 K HA -0.249 4.073 4.320 0.002 0.000 0.210 156 K C 1.885 178.663 176.600 0.296 0.000 1.049 156 K CA 1.936 58.372 56.287 0.249 0.000 0.927 156 K CB -0.253 32.295 32.500 0.080 0.000 0.713 156 K HN 0.678 nan 8.250 nan 0.000 0.443 157 A N 1.685 124.608 122.820 0.173 0.000 1.948 157 A HA -0.243 4.079 4.320 0.002 0.000 0.220 157 A C 1.634 179.298 177.584 0.134 0.000 1.177 157 A CA 2.243 54.357 52.037 0.128 0.000 0.636 157 A CB -0.709 18.334 19.000 0.073 0.000 0.815 157 A HN 0.474 nan 8.150 nan 0.000 0.449 158 D N -1.286 119.183 120.400 0.117 0.000 2.221 158 D HA -0.180 4.461 4.640 0.002 0.000 0.204 158 D C 1.429 177.694 176.300 -0.059 0.000 0.982 158 D CA 0.970 54.961 54.000 -0.014 0.000 0.857 158 D CB -0.411 40.327 40.800 -0.102 0.000 0.934 158 D HN 0.781 nan 8.370 nan 0.000 0.475 159 W N 1.567 122.872 121.300 0.009 0.000 2.468 159 W HA 0.014 4.676 4.660 0.003 0.000 0.262 159 W C 2.433 178.955 176.519 0.004 0.000 1.241 159 W CA 0.800 58.154 57.345 0.015 0.000 1.232 159 W CB -0.350 29.128 29.460 0.030 0.000 1.124 159 W HN -0.061 nan 8.180 nan 0.000 0.597 160 A N 0.887 123.813 122.820 0.175 0.000 2.070 160 A HA -0.171 4.150 4.320 0.002 0.000 0.220 160 A C 1.776 179.371 177.584 0.018 0.000 1.159 160 A CA 1.503 53.596 52.037 0.094 0.000 0.656 160 A CB -0.495 18.544 19.000 0.066 0.000 0.800 160 A HN 0.425 nan 8.150 nan 0.000 0.453 161 K N -0.777 119.600 120.400 -0.039 0.000 2.399 161 K HA 0.404 4.725 4.320 0.002 0.000 0.204 161 K C -0.601 175.893 176.600 -0.178 0.000 1.023 161 K CA -0.098 56.108 56.287 -0.135 0.000 1.127 161 K CB 0.517 32.930 32.500 -0.144 0.000 0.856 161 K HN 0.153 nan 8.250 nan 0.000 0.514 162 V N 1.784 121.629 119.914 -0.114 0.000 2.513 162 V HA 0.339 4.461 4.120 0.002 0.000 0.299 162 V C -0.503 175.591 176.094 -0.000 0.000 1.035 162 V CA -0.888 61.331 62.300 -0.135 0.000 0.889 162 V CB 2.087 33.715 31.823 -0.325 0.000 0.988 162 V HN -0.059 nan 8.190 nan 0.000 0.440 163 V N 5.288 125.209 119.914 0.013 0.000 2.656 163 V HA 0.531 4.653 4.120 0.002 0.000 0.307 163 V C -0.586 175.564 176.094 0.094 0.000 1.051 163 V CA -0.632 61.730 62.300 0.103 0.000 0.893 163 V CB 2.121 34.041 31.823 0.161 0.000 0.999 163 V HN 0.574 nan 8.190 nan 0.000 0.426 164 I N 3.446 124.091 120.570 0.126 0.000 2.359 164 I HA 0.702 4.874 4.170 0.002 0.000 0.294 164 I C 0.408 176.589 176.117 0.106 0.000 0.987 164 I CA -0.317 61.048 61.300 0.108 0.000 1.225 164 I CB 1.541 39.617 38.000 0.127 0.000 1.366 164 I HN 0.743 nan 8.210 nan 0.000 0.466 165 A N 6.545 129.428 122.820 0.105 0.000 2.331 165 A HA 0.487 4.808 4.320 0.002 0.000 0.320 165 A C -1.277 176.381 177.584 0.123 0.000 1.138 165 A CA -0.510 51.597 52.037 0.117 0.000 0.790 165 A CB 0.811 19.884 19.000 0.123 0.000 1.206 165 A HN 0.565 nan 8.150 nan 0.000 0.470 166 Y N 1.836 122.128 120.300 -0.012 0.000 2.383 166 Y HA 0.417 4.968 4.550 0.003 0.000 0.344 166 Y C -0.043 175.855 175.900 -0.003 0.000 0.986 166 Y CA -0.325 57.777 58.100 0.004 0.000 1.175 166 Y CB 0.781 39.226 38.460 -0.025 0.000 1.152 166 Y HN 0.683 nan 8.280 nan 0.000 0.511 167 E N 8.932 128.834 120.200 -0.497 0.000 2.063 167 E HA 0.219 4.571 4.350 0.002 0.000 0.265 167 E C -2.459 173.734 176.600 -0.678 0.000 0.919 167 E CA -2.273 53.825 56.400 -0.503 0.000 0.756 167 E CB 0.837 30.425 29.700 -0.187 0.000 1.120 167 E HN 0.460 nan 8.360 nan 0.000 0.414 168 P HA -0.003 nan 4.420 nan 0.000 0.249 168 P C 0.829 177.703 177.300 -0.709 0.000 1.737 168 P CA 0.106 62.816 63.100 -0.649 0.000 1.128 168 P CB 0.402 31.772 31.700 -0.550 0.000 1.942 169 V N 2.640 122.294 119.914 -0.434 0.000 2.594 169 V HA -0.174 3.948 4.120 0.002 0.000 0.253 169 V C 2.135 178.010 176.094 -0.365 0.000 1.069 169 V CA 1.566 63.592 62.300 -0.456 0.000 1.082 169 V CB -1.141 30.261 31.823 -0.701 0.000 0.680 169 V HN 0.554 nan 8.190 nan 0.000 0.469 170 W N 0.292 121.470 121.300 -0.203 0.000 2.424 170 W HA -0.070 4.591 4.660 0.002 0.000 0.264 170 W C 1.812 178.280 176.519 -0.084 0.000 1.229 170 W CA 0.940 58.208 57.345 -0.128 0.000 1.208 170 W CB -0.941 28.488 29.460 -0.052 0.000 1.127 170 W HN 0.342 nan 8.180 nan 0.000 0.588 171 A N 1.032 123.513 122.820 -0.566 0.000 2.195 171 A HA 0.203 4.524 4.320 0.002 0.000 0.210 171 A C 0.979 178.416 177.584 -0.245 0.000 1.165 171 A CA -0.183 51.560 52.037 -0.490 0.000 0.806 171 A CB -0.615 17.848 19.000 -0.895 0.000 0.847 171 A HN 0.194 nan 8.150 nan 0.000 0.482 172 I N 0.422 120.853 120.570 -0.231 0.000 2.587 172 I HA 0.300 4.471 4.170 0.002 0.000 0.284 172 I C 1.525 177.587 176.117 -0.091 0.000 1.134 172 I CA 1.132 62.339 61.300 -0.155 0.000 1.410 172 I CB 0.154 38.053 38.000 -0.169 0.000 1.392 172 I HN 0.402 nan 8.210 nan 0.000 0.545 173 G N 3.882 112.644 108.800 -0.063 0.000 2.176 173 G HA2 -0.335 3.626 3.960 0.002 0.000 0.253 173 G HA3 -0.335 3.626 3.960 0.002 0.000 0.253 173 G C 0.900 175.792 174.900 -0.013 0.000 0.979 173 G CA 0.591 45.670 45.100 -0.034 0.000 0.641 173 G HN 0.698 nan 8.290 nan 0.000 0.530 174 T N -2.316 112.232 114.554 -0.011 0.000 2.985 174 T HA 0.377 4.728 4.350 0.002 0.000 0.266 174 T C 2.666 177.376 174.700 0.017 0.000 1.076 174 T CA 1.976 64.090 62.100 0.023 0.000 1.135 174 T CB -0.002 68.903 68.868 0.061 0.000 0.890 174 T HN 2.235 nan 8.240 nan 0.000 0.480 175 G N 1.512 110.311 108.800 -0.002 0.000 2.195 175 G HA2 -0.262 3.699 3.960 0.002 0.000 0.246 175 G HA3 -0.262 3.699 3.960 0.002 0.000 0.246 175 G C 0.028 174.931 174.900 0.004 0.000 0.984 175 G CA 0.338 45.439 45.100 0.001 0.000 0.633 175 G HN 1.010 nan 8.290 nan 0.000 0.525 176 K N 0.282 120.684 120.400 0.005 0.000 2.123 176 K HA 0.811 5.133 4.320 0.002 0.000 0.259 176 K C -0.284 176.306 176.600 -0.018 0.000 0.960 176 K CA -0.858 55.439 56.287 0.016 0.000 0.872 176 K CB 2.437 34.975 32.500 0.065 0.000 1.079 176 K HN 0.248 nan 8.250 nan 0.000 0.440 177 V N 3.460 123.379 119.914 0.008 0.000 2.769 177 V HA 0.355 4.476 4.120 0.002 0.000 0.312 177 V C -0.261 175.861 176.094 0.047 0.000 1.058 177 V CA -1.199 61.108 62.300 0.012 0.000 0.952 177 V CB 1.633 33.472 31.823 0.027 0.000 1.019 177 V HN 0.697 nan 8.190 nan 0.000 0.445 178 L N 2.791 124.062 121.223 0.079 0.000 2.417 178 L HA 0.319 4.660 4.340 0.002 0.000 0.268 178 L C 0.838 177.756 176.870 0.079 0.000 1.158 178 L CA 0.077 54.999 54.840 0.136 0.000 0.819 178 L CB 1.534 43.736 42.059 0.237 0.000 1.112 178 L HN 0.891 nan 8.230 nan 0.000 0.458 179 T N -0.348 114.261 114.554 0.093 0.000 2.899 179 T HA 0.180 4.531 4.350 0.002 0.000 0.295 179 T C -1.731 172.966 174.700 -0.005 0.000 1.033 179 T CA -1.536 60.589 62.100 0.041 0.000 1.084 179 T CB 0.983 69.882 68.868 0.051 0.000 0.979 179 T HN 0.366 nan 8.240 nan 0.000 0.532 180 P HA -0.185 nan 4.420 nan 0.000 0.218 180 P C 1.670 178.938 177.300 -0.052 0.000 1.152 180 P CA 1.177 64.231 63.100 -0.077 0.000 0.857 180 P CB 0.081 31.751 31.700 -0.050 0.000 0.787 181 Q N -0.396 119.398 119.800 -0.010 0.000 2.020 181 Q HA -0.206 4.136 4.340 0.002 0.000 0.202 181 Q C 2.373 178.395 176.000 0.037 0.000 0.982 181 Q CA 1.774 57.582 55.803 0.009 0.000 0.838 181 Q CB -0.572 28.179 28.738 0.021 0.000 0.899 181 Q HN 0.292 nan 8.270 nan 0.000 0.423 182 Q N -0.627 119.221 119.800 0.081 0.000 2.061 182 Q HA -0.195 4.147 4.340 0.002 0.000 0.204 182 Q C 2.107 178.220 176.000 0.188 0.000 0.984 182 Q CA 1.430 57.328 55.803 0.159 0.000 0.846 182 Q CB -0.325 28.569 28.738 0.261 0.000 0.902 182 Q HN 0.488 nan 8.270 nan 0.000 0.421 183 A N 0.922 123.822 122.820 0.133 0.000 1.877 183 A HA -0.290 4.032 4.320 0.002 0.000 0.216 183 A C 2.084 179.698 177.584 0.049 0.000 1.186 183 A CA 1.818 53.928 52.037 0.122 0.000 0.620 183 A CB -0.646 18.186 19.000 -0.280 0.000 0.822 183 A HN 0.305 nan 8.150 nan 0.000 0.443 184 Q N 0.250 120.023 119.800 -0.045 0.000 2.084 184 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 184 Q C 1.928 177.945 176.000 0.028 0.000 0.978 184 Q CA 2.415 58.194 55.803 -0.041 0.000 0.844 184 Q CB -0.458 28.245 28.738 -0.059 0.000 0.898 184 Q HN 0.767 nan 8.270 nan 0.000 0.426 185 E N -0.815 119.403 120.200 0.029 0.000 2.058 185 E HA -0.246 4.106 4.350 0.002 0.000 0.194 185 E C 1.748 178.346 176.600 -0.004 0.000 0.997 185 E CA 1.356 57.768 56.400 0.020 0.000 0.801 185 E CB -0.344 29.370 29.700 0.024 0.000 0.746 185 E HN 0.461 nan 8.360 nan 0.000 0.450 186 A N 0.749 123.548 122.820 -0.034 0.000 1.898 186 A HA -0.194 4.127 4.320 0.002 0.000 0.216 186 A C 2.027 179.482 177.584 -0.216 0.000 1.181 186 A CA 1.578 53.457 52.037 -0.263 0.000 0.620 186 A CB -0.883 17.675 19.000 -0.736 0.000 0.819 186 A HN 0.433 nan 8.150 nan 0.000 0.442 187 H N -0.746 118.224 119.070 -0.167 0.000 2.357 187 H HA -0.060 4.497 4.556 0.002 0.000 0.301 187 H C 2.611 177.921 175.328 -0.030 0.000 1.082 187 H CA 1.198 57.210 56.048 -0.060 0.000 1.342 187 H CB -0.081 29.680 29.762 -0.001 0.000 1.389 187 H HN 0.553 nan 8.280 nan 0.000 0.511 188 A N 1.379 124.256 122.820 0.094 0.000 1.883 188 A HA -0.169 4.152 4.320 0.002 0.000 0.217 188 A C 2.471 180.077 177.584 0.036 0.000 1.186 188 A CA 1.402 53.468 52.037 0.049 0.000 0.624 188 A CB -0.879 18.138 19.000 0.028 0.000 0.822 188 A HN 0.323 nan 8.150 nan 0.000 0.444 189 L N 0.009 121.242 121.223 0.016 0.000 2.013 189 L HA -0.201 4.140 4.340 0.002 0.000 0.212 189 L C 2.265 179.168 176.870 0.056 0.000 1.073 189 L CA 2.157 57.010 54.840 0.022 0.000 0.753 189 L CB -0.368 41.681 42.059 -0.016 0.000 0.890 189 L HN 0.458 nan 8.230 nan 0.000 0.432 190 I N -0.996 119.584 120.570 0.017 0.000 2.226 190 I HA -0.272 3.899 4.170 0.002 0.000 0.245 190 I C 2.680 178.873 176.117 0.126 0.000 1.100 190 I CA 1.314 62.648 61.300 0.056 0.000 1.374 190 I CB -0.305 37.683 38.000 -0.019 0.000 1.057 190 I HN 0.277 nan 8.210 nan 0.000 0.413 191 R N 0.820 121.369 120.500 0.082 0.000 2.075 191 R HA -0.163 4.179 4.340 0.002 0.000 0.232 191 R C 2.491 178.828 176.300 0.062 0.000 1.126 191 R CA 1.901 58.044 56.100 0.071 0.000 0.963 191 R CB -0.589 29.742 30.300 0.052 0.000 0.858 191 R HN 0.248 nan 8.270 nan 0.000 0.435 192 S N -0.748 114.992 115.700 0.067 0.000 2.359 192 S HA -0.218 4.254 4.470 0.002 0.000 0.224 192 S C 1.762 176.397 174.600 0.058 0.000 1.035 192 S CA 1.479 59.706 58.200 0.046 0.000 1.018 192 S CB -0.597 62.633 63.200 0.050 0.000 0.876 192 S HN 0.614 nan 8.310 nan 0.000 0.448 193 W N 1.599 122.875 121.300 -0.040 0.000 2.335 193 W HA -0.140 4.522 4.660 0.003 0.000 0.311 193 W C 2.111 178.580 176.519 -0.083 0.000 1.213 193 W CA 1.852 59.172 57.345 -0.043 0.000 1.274 193 W CB -0.633 28.817 29.460 -0.016 0.000 1.148 193 W HN 0.136 nan 8.180 nan 0.000 0.498 194 V N -0.078 119.937 119.914 0.169 0.000 2.343 194 V HA -0.336 3.785 4.120 0.002 0.000 0.247 194 V C 2.436 178.358 176.094 -0.287 0.000 1.051 194 V CA 2.116 64.353 62.300 -0.105 0.000 1.036 194 V CB -1.426 30.366 31.823 -0.051 0.000 0.654 194 V HN 0.320 nan 8.190 nan 0.000 0.451 195 S N -0.623 114.971 115.700 -0.177 0.000 2.353 195 S HA -0.246 4.225 4.470 0.002 0.000 0.222 195 S C 2.350 176.814 174.600 -0.227 0.000 1.035 195 S CA 2.258 60.354 58.200 -0.173 0.000 1.025 195 S CB -0.387 62.751 63.200 -0.103 0.000 0.902 195 S HN 0.598 nan 8.310 nan 0.000 0.440 196 S N 0.169 115.713 115.700 -0.260 0.000 2.355 196 S HA -0.003 4.469 4.470 0.002 0.000 0.222 196 S C 1.959 176.333 174.600 -0.377 0.000 1.031 196 S CA 0.955 58.987 58.200 -0.279 0.000 0.993 196 S CB -0.272 62.773 63.200 -0.257 0.000 0.859 196 S HN 0.410 nan 8.310 nan 0.000 0.453 197 K N 0.399 120.435 120.400 -0.606 0.000 2.166 197 K HA 0.172 4.493 4.320 0.002 0.000 0.201 197 K C 1.911 178.204 176.600 -0.512 0.000 1.052 197 K CA 0.656 56.523 56.287 -0.701 0.000 0.969 197 K CB -0.123 31.533 32.500 -1.407 0.000 0.761 197 K HN 0.414 nan 8.250 nan 0.000 0.459 198 I N -0.795 119.456 120.570 -0.532 0.000 2.899 198 I HA 0.159 4.330 4.170 0.002 0.000 0.257 198 I C 1.059 176.973 176.117 -0.338 0.000 1.115 198 I CA 0.574 61.592 61.300 -0.470 0.000 1.451 198 I CB -0.512 36.997 38.000 -0.818 0.000 1.251 198 I HN 0.051 nan 8.210 nan 0.000 0.456 199 G N -0.321 108.291 108.800 -0.313 0.000 2.402 199 G HA2 0.404 4.366 3.960 0.002 0.000 0.301 199 G HA3 0.404 4.366 3.960 0.002 0.000 0.301 199 G C 0.265 175.061 174.900 -0.173 0.000 1.615 199 G CA -0.094 44.882 45.100 -0.207 0.000 0.889 199 G HN 0.176 nan 8.290 nan 0.000 0.647 200 A N 0.827 123.572 122.820 -0.124 0.000 1.908 200 A HA 0.006 4.327 4.320 0.002 0.000 0.218 200 A C 2.132 179.672 177.584 -0.073 0.000 1.181 200 A CA 2.744 54.726 52.037 -0.091 0.000 0.627 200 A CB -0.593 18.364 19.000 -0.070 0.000 0.818 200 A HN 0.983 nan 8.150 nan 0.000 0.445 201 D N 0.225 120.584 120.400 -0.068 0.000 2.078 201 D HA -0.146 4.495 4.640 0.002 0.000 0.193 201 D C 1.711 177.986 176.300 -0.042 0.000 0.990 201 D CA 1.699 55.672 54.000 -0.045 0.000 0.827 201 D CB -1.267 39.511 40.800 -0.037 0.000 0.975 201 D HN 0.206 nan 8.370 nan 0.000 0.451 202 V N 1.282 121.150 119.914 -0.076 0.000 2.287 202 V HA -0.246 3.875 4.120 0.002 0.000 0.248 202 V C 2.800 178.854 176.094 -0.067 0.000 1.053 202 V CA 2.101 64.353 62.300 -0.080 0.000 1.027 202 V CB -1.146 30.544 31.823 -0.223 0.000 0.646 202 V HN 0.431 nan 8.190 nan 0.000 0.447 203 A N 0.502 123.259 122.820 -0.106 0.000 1.908 203 A HA -0.141 4.181 4.320 0.002 0.000 0.218 203 A C 2.405 179.985 177.584 -0.007 0.000 1.181 203 A CA 2.079 54.080 52.037 -0.061 0.000 0.627 203 A CB -1.200 17.754 19.000 -0.076 0.000 0.818 203 A HN 0.557 nan 8.150 nan 0.000 0.445 204 G N -0.749 108.045 108.800 -0.011 0.000 2.422 204 G HA2 -0.105 3.856 3.960 0.002 0.000 0.218 204 G HA3 -0.105 3.856 3.960 0.002 0.000 0.218 204 G C 1.284 176.202 174.900 0.030 0.000 1.140 204 G CA 0.829 45.933 45.100 0.007 0.000 0.775 204 G HN 0.564 nan 8.290 nan 0.000 0.545 205 E N -0.362 119.861 120.200 0.039 0.000 2.385 205 E HA 0.082 4.433 4.350 0.002 0.000 0.194 205 E C 0.590 177.246 176.600 0.093 0.000 1.013 205 E CA -0.430 56.008 56.400 0.064 0.000 0.866 205 E CB 0.113 29.852 29.700 0.065 0.000 0.832 205 E HN 0.330 nan 8.360 nan 0.000 0.500 206 L N 2.162 123.445 121.223 0.100 0.000 2.455 206 L HA 0.062 4.404 4.340 0.002 0.000 0.272 206 L C -0.145 176.805 176.870 0.133 0.000 1.174 206 L CA 0.163 55.089 54.840 0.144 0.000 0.869 206 L CB 0.348 42.503 42.059 0.160 0.000 1.130 206 L HN -0.284 nan 8.230 nan 0.000 0.474 207 R N 5.556 126.147 120.500 0.150 0.000 2.221 207 R HA 0.539 4.881 4.340 0.002 0.000 0.327 207 R C -0.893 175.498 176.300 0.150 0.000 1.033 207 R CA 0.019 56.208 56.100 0.148 0.000 0.887 207 R CB 0.588 30.985 30.300 0.162 0.000 1.057 207 R HN 0.605 nan 8.270 nan 0.000 0.455 208 I N 5.460 126.119 120.570 0.149 0.000 2.354 208 I HA 0.285 4.457 4.170 0.002 0.000 0.286 208 I C -0.456 175.798 176.117 0.228 0.000 1.007 208 I CA -0.604 60.771 61.300 0.125 0.000 1.167 208 I CB 0.993 39.016 38.000 0.039 0.000 1.320 208 I HN 0.298 nan 8.210 nan 0.000 0.458 209 L N 5.681 127.026 121.223 0.204 0.000 2.325 209 L HA 0.385 4.727 4.340 0.002 0.000 0.279 209 L C -0.520 176.589 176.870 0.399 0.000 1.054 209 L CA -0.920 54.066 54.840 0.243 0.000 0.804 209 L CB 0.831 42.993 42.059 0.172 0.000 1.200 209 L HN 0.436 nan 8.230 nan 0.000 0.436 210 Y N 1.115 121.578 120.300 0.272 0.000 2.393 210 Y HA 0.350 4.901 4.550 0.002 0.000 0.338 210 Y C 0.914 177.023 175.900 0.350 0.000 1.029 210 Y CA -0.491 57.853 58.100 0.407 0.000 1.239 210 Y CB 1.362 40.004 38.460 0.304 0.000 1.170 210 Y HN 0.622 nan 8.280 nan 0.000 0.515 211 G N 4.078 112.666 108.800 -0.354 0.000 3.575 211 G HA2 0.313 4.275 3.960 0.002 0.000 0.273 211 G HA3 0.313 4.275 3.960 0.002 0.000 0.273 211 G C 0.435 175.063 174.900 -0.453 0.000 1.053 211 G CA 0.160 45.104 45.100 -0.260 0.000 0.803 211 G HN 0.975 nan 8.290 nan 0.000 0.528 212 G N -0.131 108.082 108.800 -0.979 0.000 2.537 212 G HA2 0.387 4.348 3.960 0.002 0.000 0.297 212 G HA3 0.387 4.348 3.960 0.002 0.000 0.297 212 G C 0.131 174.979 174.900 -0.087 0.000 1.310 212 G CA -0.228 44.565 45.100 -0.511 0.000 1.027 212 G HN 0.209 nan 8.290 nan 0.000 0.505 213 S N -0.876 114.832 115.700 0.013 0.000 2.571 213 S HA 0.291 4.763 4.470 0.002 0.000 0.297 213 S C 0.006 174.700 174.600 0.158 0.000 1.234 213 S CA -0.468 57.771 58.200 0.064 0.000 1.120 213 S CB -0.773 62.437 63.200 0.016 0.000 0.923 213 S HN 0.655 nan 8.310 nan 0.000 0.504 214 V N 6.645 126.631 119.914 0.121 0.000 2.656 214 V HA 0.576 4.698 4.120 0.002 0.000 0.307 214 V C 0.064 176.154 176.094 -0.006 0.000 1.051 214 V CA -1.163 61.176 62.300 0.065 0.000 0.893 214 V CB 1.569 33.387 31.823 -0.008 0.000 0.999 214 V HN 0.969 nan 8.190 nan 0.000 0.426 215 N N 1.710 120.385 118.700 -0.041 0.000 2.545 215 N HA 0.494 5.235 4.740 0.002 0.000 0.289 215 N C 1.115 176.571 175.510 -0.090 0.000 1.279 215 N CA -0.295 52.730 53.050 -0.042 0.000 0.824 215 N CB 2.173 40.653 38.487 -0.013 0.000 1.395 215 N HN 0.595 nan 8.380 nan 0.000 0.526 216 G N 0.734 109.497 108.800 -0.062 0.000 2.513 216 G HA2 -0.345 3.616 3.960 0.002 0.000 0.219 216 G HA3 -0.345 3.616 3.960 0.002 0.000 0.219 216 G C 1.238 176.098 174.900 -0.068 0.000 1.160 216 G CA 1.262 46.319 45.100 -0.072 0.000 0.767 216 G HN 0.605 nan 8.290 nan 0.000 0.571 217 K N 1.464 121.838 120.400 -0.043 0.000 1.978 217 K HA -0.127 4.195 4.320 0.002 0.000 0.214 217 K C 2.298 178.878 176.600 -0.034 0.000 1.049 217 K CA 1.686 57.955 56.287 -0.030 0.000 0.939 217 K CB -0.434 32.056 32.500 -0.017 0.000 0.721 217 K HN 0.514 nan 8.250 nan 0.000 0.441 218 N N 0.629 119.306 118.700 -0.038 0.000 2.459 218 N HA -0.019 4.723 4.740 0.002 0.000 0.181 218 N C 1.422 176.908 175.510 -0.040 0.000 1.046 218 N CA 1.230 54.263 53.050 -0.028 0.000 0.904 218 N CB -0.283 38.196 38.487 -0.013 0.000 0.964 218 N HN 0.175 nan 8.380 nan 0.000 0.444 219 A N 0.924 123.666 122.820 -0.129 0.000 1.902 219 A HA -0.062 4.259 4.320 0.002 0.000 0.217 219 A C 2.312 179.934 177.584 0.064 0.000 1.181 219 A CA 1.069 52.958 52.037 -0.247 0.000 0.623 219 A CB -0.525 18.102 19.000 -0.621 0.000 0.818 219 A HN 0.157 nan 8.150 nan 0.000 0.443 220 R N -0.048 120.469 120.500 0.028 0.000 2.073 220 R HA -0.079 4.262 4.340 0.002 0.000 0.234 220 R C 2.176 178.548 176.300 0.121 0.000 1.134 220 R CA 2.242 58.395 56.100 0.088 0.000 0.952 220 R CB -1.592 28.724 30.300 0.027 0.000 0.850 220 R HN 0.516 nan 8.270 nan 0.000 0.433 221 T N 1.600 116.195 114.554 0.068 0.000 2.746 221 T HA -0.078 4.273 4.350 0.002 0.000 0.267 221 T C 1.958 176.692 174.700 0.058 0.000 1.039 221 T CA 1.282 63.411 62.100 0.048 0.000 1.142 221 T CB -0.162 68.716 68.868 0.018 0.000 0.866 221 T HN 0.132 nan 8.240 nan 0.000 0.444 222 L N -0.468 120.814 121.223 0.097 0.000 2.083 222 L HA -0.088 4.253 4.340 0.002 0.000 0.209 222 L C 2.309 179.256 176.870 0.127 0.000 1.083 222 L CA 1.402 56.296 54.840 0.090 0.000 0.752 222 L CB -0.471 41.681 42.059 0.155 0.000 0.899 222 L HN 0.256 nan 8.230 nan 0.000 0.433 223 Y N 0.491 120.889 120.300 0.164 0.000 2.439 223 Y HA -0.199 4.352 4.550 0.001 0.000 0.292 223 Y C 2.536 178.436 175.900 -0.000 0.000 1.130 223 Y CA 1.102 59.248 58.100 0.077 0.000 1.254 223 Y CB -0.124 38.440 38.460 0.172 0.000 1.000 223 Y HN 0.216 nan 8.280 nan 0.000 0.554 224 Q N -0.049 119.769 119.800 0.031 0.000 2.234 224 Q HA -0.187 4.154 4.340 0.002 0.000 0.206 224 Q C 0.433 176.352 176.000 -0.134 0.000 0.980 224 Q CA 0.669 56.443 55.803 -0.047 0.000 0.869 224 Q CB -0.133 28.606 28.738 0.002 0.000 0.912 224 Q HN 0.394 nan 8.270 nan 0.000 0.436 225 Q N 0.452 120.157 119.800 -0.159 0.000 2.364 225 Q HA -0.044 4.297 4.340 0.002 0.000 0.267 225 Q C 0.854 176.728 176.000 -0.210 0.000 0.999 225 Q CA 0.398 56.101 55.803 -0.166 0.000 0.886 225 Q CB 0.611 29.245 28.738 -0.174 0.000 1.243 225 Q HN 0.292 nan 8.270 nan 0.000 0.415 226 R N 2.366 122.782 120.500 -0.140 0.000 2.105 226 R HA -0.157 4.184 4.340 0.002 0.000 0.239 226 R C 0.061 176.292 176.300 -0.114 0.000 1.135 226 R CA 1.819 57.848 56.100 -0.118 0.000 0.967 226 R CB 0.317 30.577 30.300 -0.067 0.000 0.861 226 R HN 0.538 nan 8.270 nan 0.000 0.442 227 D N 0.341 120.686 120.400 -0.092 0.000 2.424 227 D HA 0.106 4.748 4.640 0.002 0.000 0.220 227 D C -0.695 175.628 176.300 0.038 0.000 1.150 227 D CA 0.039 54.038 54.000 -0.002 0.000 0.831 227 D CB 1.045 41.892 40.800 0.078 0.000 0.981 227 D HN 0.006 nan 8.370 nan 0.000 0.500 228 V N 1.278 121.082 119.914 -0.183 0.000 2.394 228 V HA 0.223 4.344 4.120 0.002 0.000 0.282 228 V C 0.482 176.450 176.094 -0.210 0.000 1.031 228 V CA -0.519 61.636 62.300 -0.241 0.000 0.881 228 V CB 1.518 33.078 31.823 -0.438 0.000 0.982 228 V HN 0.005 nan 8.190 nan 0.000 0.451 229 N N 3.149 121.855 118.700 0.010 0.000 2.291 229 N HA 0.545 5.286 4.740 0.002 0.000 0.244 229 N C 0.375 176.006 175.510 0.201 0.000 1.216 229 N CA 0.304 53.431 53.050 0.129 0.000 0.879 229 N CB 1.219 39.782 38.487 0.128 0.000 1.167 229 N HN 0.980 nan 8.380 nan 0.000 0.515 230 G N 0.334 109.147 108.800 0.021 0.000 2.293 230 G HA2 0.054 4.015 3.960 0.002 0.000 0.282 230 G HA3 0.054 4.015 3.960 0.002 0.000 0.282 230 G C -1.905 172.580 174.900 -0.692 0.000 1.299 230 G CA -1.041 43.907 45.100 -0.254 0.000 1.018 230 G HN 0.049 nan 8.290 nan 0.000 0.478 231 F N -0.801 119.285 119.950 0.226 0.000 2.591 231 F HA 0.700 5.229 4.527 0.003 0.000 0.309 231 F C -0.276 175.643 175.800 0.199 0.000 1.098 231 F CA -0.787 57.358 58.000 0.242 0.000 0.937 231 F CB 2.236 41.375 39.000 0.231 0.000 1.250 231 F HN 0.503 nan 8.300 nan 0.000 0.447 232 L N 3.991 125.414 121.223 0.333 0.000 2.280 232 L HA 0.789 5.131 4.340 0.002 0.000 0.287 232 L C -1.201 175.805 176.870 0.226 0.000 1.023 232 L CA -0.549 54.430 54.840 0.232 0.000 0.819 232 L CB 1.080 43.236 42.059 0.161 0.000 1.212 232 L HN 0.398 nan 8.230 nan 0.000 0.420 233 V N 4.144 124.188 119.914 0.217 0.000 2.459 233 V HA 0.687 4.808 4.120 0.002 0.000 0.295 233 V C 0.740 176.893 176.094 0.097 0.000 1.029 233 V CA -0.144 62.269 62.300 0.188 0.000 0.874 233 V CB 1.332 33.333 31.823 0.296 0.000 0.985 233 V HN 0.847 nan 8.190 nan 0.000 0.438 234 G N 1.491 110.343 108.800 0.087 0.000 4.432 234 G HA2 0.548 4.509 3.960 0.002 0.000 0.294 234 G HA3 0.548 4.509 3.960 0.002 0.000 0.294 234 G C 0.464 175.394 174.900 0.050 0.000 1.141 234 G CA 0.529 45.670 45.100 0.068 0.000 0.895 234 G HN 1.093 nan 8.290 nan 0.000 0.548 235 G N -0.351 108.475 108.800 0.044 0.000 3.408 235 G HA2 0.326 4.287 3.960 0.002 0.000 0.214 235 G HA3 0.326 4.287 3.960 0.002 0.000 0.214 235 G C 1.410 176.324 174.900 0.023 0.000 1.557 235 G CA 0.811 45.923 45.100 0.020 0.000 0.801 235 G HN 0.537 nan 8.290 nan 0.000 0.883 236 A N 1.458 124.317 122.820 0.064 0.000 2.119 236 A HA 0.244 4.566 4.320 0.002 0.000 0.216 236 A C 2.505 180.189 177.584 0.167 0.000 1.152 236 A CA 2.240 54.339 52.037 0.105 0.000 0.708 236 A CB -0.521 18.552 19.000 0.122 0.000 0.805 236 A HN 1.097 nan 8.150 nan 0.000 0.460 237 S N -0.225 115.534 115.700 0.098 0.000 2.442 237 S HA -0.066 4.406 4.470 0.002 0.000 0.236 237 S C 1.383 176.040 174.600 0.094 0.000 1.007 237 S CA 1.129 59.279 58.200 -0.083 0.000 0.965 237 S CB -0.338 62.729 63.200 -0.221 0.000 0.773 237 S HN 0.268 nan 8.310 nan 0.000 0.504 238 L N 0.530 121.721 121.223 -0.053 0.000 2.591 238 L HA 0.432 4.773 4.340 0.002 0.000 0.228 238 L C 0.341 177.127 176.870 -0.140 0.000 1.133 238 L CA 0.807 55.484 54.840 -0.272 0.000 0.880 238 L CB -1.442 40.428 42.059 -0.317 0.000 1.033 238 L HN 0.342 nan 8.230 nan 0.000 0.450 239 K N -0.753 119.660 120.400 0.022 0.000 2.385 239 K HA 0.383 4.704 4.320 0.002 0.000 0.248 239 K C -1.632 175.066 176.600 0.163 0.000 0.955 239 K CA -1.808 54.506 56.287 0.045 0.000 0.816 239 K CB 1.609 34.130 32.500 0.035 0.000 1.250 239 K HN -0.406 nan 8.250 nan 0.000 0.434 240 P HA -0.337 nan 4.420 nan 0.000 0.222 240 P C 0.728 178.148 177.300 0.201 0.000 1.154 240 P CA 1.618 64.815 63.100 0.161 0.000 0.874 240 P CB 0.135 31.881 31.700 0.075 0.000 0.787 241 E N -1.547 118.744 120.200 0.152 0.000 2.472 241 E HA -0.194 4.157 4.350 0.002 0.000 0.200 241 E C 1.682 178.379 176.600 0.161 0.000 1.046 241 E CA 0.214 56.685 56.400 0.118 0.000 0.871 241 E CB -1.050 28.692 29.700 0.069 0.000 0.806 241 E HN 0.154 nan 8.360 nan 0.000 0.533 242 F N 1.508 121.525 119.950 0.112 0.000 2.202 242 F HA -0.168 4.361 4.527 0.003 0.000 0.301 242 F C 1.849 177.675 175.800 0.045 0.000 1.082 242 F CA 0.992 59.053 58.000 0.101 0.000 1.313 242 F CB -0.162 38.971 39.000 0.221 0.000 1.024 242 F HN -0.085 nan 8.300 nan 0.000 0.495 243 V N 0.416 120.367 119.914 0.062 0.000 2.287 243 V HA -0.343 3.779 4.120 0.002 0.000 0.248 243 V C 2.182 178.197 176.094 -0.133 0.000 1.053 243 V CA 2.334 64.600 62.300 -0.055 0.000 1.027 243 V CB -0.686 31.195 31.823 0.096 0.000 0.646 243 V HN 0.283 nan 8.190 nan 0.000 0.447 244 D N -0.287 120.069 120.400 -0.074 0.000 2.178 244 D HA -0.110 4.532 4.640 0.002 0.000 0.201 244 D C 2.051 178.255 176.300 -0.159 0.000 0.980 244 D CA 1.316 55.265 54.000 -0.086 0.000 0.842 244 D CB -0.064 40.708 40.800 -0.046 0.000 0.948 244 D HN 0.430 nan 8.370 nan 0.000 0.472 245 I N 0.785 121.216 120.570 -0.231 0.000 2.286 245 I HA -0.194 3.978 4.170 0.002 0.000 0.245 245 I C 2.447 178.371 176.117 -0.322 0.000 1.104 245 I CA 0.524 61.634 61.300 -0.316 0.000 1.397 245 I CB -0.067 37.755 38.000 -0.297 0.000 1.072 245 I HN -0.080 nan 8.210 nan 0.000 0.417 246 I N 0.631 120.912 120.570 -0.481 0.000 2.118 246 I HA -0.321 3.850 4.170 0.002 0.000 0.241 246 I C 2.280 178.303 176.117 -0.158 0.000 1.070 246 I CA 1.338 62.402 61.300 -0.394 0.000 1.327 246 I CB -0.471 37.222 38.000 -0.511 0.000 1.034 246 I HN 0.160 nan 8.210 nan 0.000 0.405 247 K N 0.918 121.241 120.400 -0.128 0.000 2.442 247 K HA 0.010 4.331 4.320 0.002 0.000 0.198 247 K C 1.932 178.459 176.600 -0.122 0.000 1.042 247 K CA 1.029 57.287 56.287 -0.047 0.000 0.958 247 K CB -0.413 32.063 32.500 -0.039 0.000 0.766 247 K HN 0.341 nan 8.250 nan 0.000 0.474 248 A N 1.083 123.815 122.820 -0.146 0.000 2.168 248 A HA -0.079 4.243 4.320 0.002 0.000 0.215 248 A C 1.855 179.236 177.584 -0.337 0.000 1.152 248 A CA 1.600 53.553 52.037 -0.141 0.000 0.716 248 A CB -0.625 18.327 19.000 -0.079 0.000 0.794 248 A HN 0.389 nan 8.150 nan 0.000 0.465 249 T N -1.660 112.602 114.554 -0.486 0.000 3.219 249 T HA 0.255 4.607 4.350 0.002 0.000 0.249 249 T C 0.510 174.666 174.700 -0.907 0.000 1.099 249 T CA 0.213 61.678 62.100 -1.058 0.000 0.988 249 T CB -0.375 68.170 68.868 -0.538 0.000 0.999 249 T HN 0.605 nan 8.240 nan 0.000 0.550 250 Q N 0.000 119.349 119.800 -0.752 0.000 2.315 250 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 250 Q CA 0.000 55.463 55.803 -0.567 0.000 1.022 250 Q CB 0.000 28.274 28.738 -0.773 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481