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 3m17_1_G DATA FIRST_RESID 5 DATA SEQUENCE LSLLYHLTAV SSPAPGTPAF WVSGWLGPQQ YLSYNSLRGE AEPCGAWVWE DATA SEQUENCE NQVSWYWEKE TTDLRIKEKL FLEAFKALGG KGPYTLQGLL GcELGPDNTS DATA SEQUENCE VPTAKFALNG EEFMNFDLKQ GTWGGDWPEA LAISQRWQQQ DKAANKELTF DATA SEQUENCE LLFScPHRLR EHLERGRGNL EWKEPPSMRL KARPSSPGFS VLTcSAFSFY DATA SEQUENCE PPELQLRFLR NGLAAGTGQG DFGPNSDGSF HASSSLTVKS GDEHHYCcIV DATA SEQUENCE QHAGLAQPLR VEL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.906 176.870 0.060 0.000 1.165 5 L CA 0.000 54.882 54.840 0.069 0.000 0.813 5 L CB 0.000 42.117 42.059 0.097 0.000 0.961 6 S N 1.320 117.063 115.700 0.071 0.000 2.621 6 S HA 0.921 5.396 4.470 0.008 0.000 0.302 6 S C -0.874 173.767 174.600 0.068 0.000 1.093 6 S CA -0.688 57.550 58.200 0.064 0.000 1.017 6 S CB 1.966 65.206 63.200 0.067 0.000 1.077 6 S HN 1.302 nan 8.310 nan 0.000 0.517 7 L N 2.245 123.496 121.223 0.045 0.000 2.277 7 L HA 0.647 4.991 4.340 0.008 0.000 0.284 7 L C -1.566 175.352 176.870 0.080 0.000 1.028 7 L CA -0.540 54.315 54.840 0.024 0.000 0.835 7 L CB 0.054 42.080 42.059 -0.055 0.000 1.215 7 L HN 0.778 nan 8.230 nan 0.000 0.425 8 L N 5.701 127.007 121.223 0.138 0.000 2.356 8 L HA 0.468 4.813 4.340 0.008 0.000 0.277 8 L C -1.078 175.942 176.870 0.249 0.000 0.996 8 L CA -0.640 54.313 54.840 0.189 0.000 0.822 8 L CB 1.705 43.859 42.059 0.157 0.000 1.256 8 L HN 0.465 nan 8.230 nan 0.000 0.413 9 Y N 2.028 122.492 120.300 0.273 0.000 2.316 9 Y HA 0.249 4.805 4.550 0.011 0.000 0.331 9 Y C 0.384 176.389 175.900 0.174 0.000 1.083 9 Y CA -0.284 57.986 58.100 0.282 0.000 1.206 9 Y CB 0.637 39.227 38.460 0.217 0.000 1.195 9 Y HN 0.387 nan 8.280 nan 0.000 0.497 10 H N 5.735 124.972 119.070 0.278 0.000 2.690 10 H HA 0.300 4.862 4.556 0.010 0.000 0.280 10 H C -1.192 174.141 175.328 0.008 0.000 1.138 10 H CA -0.655 55.482 56.048 0.148 0.000 1.241 10 H CB 0.560 30.432 29.762 0.183 0.000 1.394 10 H HN 0.451 nan 8.280 nan 0.000 0.489 11 L N 3.068 124.297 121.223 0.011 0.000 2.295 11 L HA 0.341 4.686 4.340 0.008 0.000 0.285 11 L C 0.531 177.263 176.870 -0.231 0.000 1.035 11 L CA -0.246 54.440 54.840 -0.256 0.000 0.806 11 L CB 1.659 43.521 42.059 -0.330 0.000 1.214 11 L HN 0.418 nan 8.230 nan 0.000 0.426 12 T N 1.817 115.980 114.554 -0.652 0.000 2.861 12 T HA 0.852 5.206 4.350 0.008 0.000 0.287 12 T C -0.654 173.759 174.700 -0.480 0.000 1.003 12 T CA -0.690 61.060 62.100 -0.583 0.000 0.977 12 T CB 1.939 70.120 68.868 -1.145 0.000 0.996 12 T HN 0.684 nan 8.240 nan 0.000 0.448 13 A N 2.157 125.076 122.820 0.166 0.000 2.414 13 A HA 0.894 5.219 4.320 0.008 0.000 0.306 13 A C -0.583 177.354 177.584 0.589 0.000 1.054 13 A CA -0.858 51.479 52.037 0.500 0.000 0.724 13 A CB 1.298 20.781 19.000 0.806 0.000 1.267 13 A HN 1.027 nan 8.150 nan 0.000 0.418 14 V N 0.479 120.739 119.914 0.577 0.000 2.656 14 V HA 0.688 4.813 4.120 0.008 0.000 0.307 14 V C 0.794 176.962 176.094 0.123 0.000 1.051 14 V CA 0.182 62.696 62.300 0.357 0.000 0.893 14 V CB 1.109 33.127 31.823 0.325 0.000 0.999 14 V HN 1.338 nan 8.190 nan 0.000 0.426 15 S N 1.894 117.337 115.700 -0.427 0.000 2.436 15 S HA 0.065 4.540 4.470 0.008 0.000 0.228 15 S C 0.931 175.437 174.600 -0.157 0.000 1.014 15 S CA 0.773 58.623 58.200 -0.583 0.000 0.950 15 S CB -0.068 62.574 63.200 -0.930 0.000 0.784 15 S HN 0.845 nan 8.310 nan 0.000 0.504 16 S N 3.569 119.221 115.700 -0.080 0.000 2.060 16 S HA 0.410 4.885 4.470 0.008 0.000 0.156 16 S C -2.700 171.921 174.600 0.036 0.000 1.690 16 S CA -1.124 57.066 58.200 -0.017 0.000 1.238 16 S CB 0.941 64.115 63.200 -0.043 0.000 1.150 16 S HN 0.468 nan 8.310 nan 0.000 0.437 17 P HA 0.306 nan 4.420 nan 0.000 0.271 17 P C -0.133 177.197 177.300 0.049 0.000 1.220 17 P CA -0.237 62.921 63.100 0.095 0.000 0.768 17 P CB 0.571 32.355 31.700 0.140 0.000 0.848 18 A N 6.062 128.899 122.820 0.030 0.000 2.520 18 A HA 0.272 4.597 4.320 0.008 0.000 0.235 18 A C -1.979 175.608 177.584 0.006 0.000 1.065 18 A CA -0.820 51.222 52.037 0.009 0.000 0.764 18 A CB -1.393 17.605 19.000 -0.005 0.000 1.002 18 A HN 0.427 nan 8.150 nan 0.000 0.502 19 P HA 0.292 nan 4.420 nan 0.000 0.268 19 P C 0.941 178.235 177.300 -0.010 0.000 1.204 19 P CA 1.626 64.728 63.100 0.002 0.000 0.768 19 P CB 0.632 32.332 31.700 0.000 0.000 0.842 20 G N 1.245 110.039 108.800 -0.009 0.000 2.159 20 G HA2 -0.200 3.764 3.960 0.008 0.000 0.256 20 G HA3 -0.200 3.764 3.960 0.008 0.000 0.256 20 G C 0.221 175.096 174.900 -0.041 0.000 0.977 20 G CA 0.112 45.198 45.100 -0.024 0.000 0.652 20 G HN 0.633 nan 8.290 nan 0.000 0.531 21 T N 2.876 117.412 114.554 -0.031 0.000 2.855 21 T HA 0.621 4.976 4.350 0.008 0.000 0.281 21 T C -2.297 172.402 174.700 -0.001 0.000 1.007 21 T CA -0.876 61.189 62.100 -0.058 0.000 1.009 21 T CB 2.691 71.524 68.868 -0.057 0.000 0.983 21 T HN 0.135 nan 8.240 nan 0.000 0.455 22 P HA 0.260 nan 4.420 nan 0.000 0.275 22 P C 0.141 177.628 177.300 0.312 0.000 1.227 22 P CA -0.302 62.881 63.100 0.138 0.000 0.781 22 P CB 0.838 32.626 31.700 0.148 0.000 0.906 23 A N 3.059 126.083 122.820 0.341 0.000 2.066 23 A HA 0.054 4.379 4.320 0.008 0.000 0.218 23 A C 0.497 178.444 177.584 0.606 0.000 1.157 23 A CA 0.909 53.201 52.037 0.425 0.000 0.670 23 A CB -0.645 18.561 19.000 0.343 0.000 0.804 23 A HN 0.584 nan 8.150 nan 0.000 0.453 24 F N -1.187 119.022 119.950 0.431 0.000 2.604 24 F HA 0.520 5.051 4.527 0.007 0.000 0.316 24 F C -1.731 174.366 175.800 0.496 0.000 1.136 24 F CA -1.414 56.801 58.000 0.359 0.000 0.989 24 F CB 0.950 40.086 39.000 0.227 0.000 1.258 24 F HN 0.283 nan 8.300 nan 0.000 0.451 25 W N 5.337 126.311 121.300 -0.544 0.000 3.167 25 W HA 0.831 5.498 4.660 0.012 0.000 0.324 25 W C -2.534 173.721 176.519 -0.440 0.000 1.230 25 W CA -1.435 55.712 57.345 -0.331 0.000 1.184 25 W CB 1.168 30.570 29.460 -0.095 0.000 1.414 25 W HN 0.388 nan 8.180 nan 0.000 0.551 26 V N 3.117 123.028 119.914 -0.005 0.000 2.709 26 V HA 0.656 4.781 4.120 0.008 0.000 0.308 26 V C -0.346 175.849 176.094 0.168 0.000 1.062 26 V CA -0.850 61.440 62.300 -0.017 0.000 0.901 26 V CB 1.672 33.490 31.823 -0.008 0.000 1.003 26 V HN 0.706 nan 8.190 nan 0.000 0.425 27 S N 2.334 118.156 115.700 0.203 0.000 2.482 27 S HA 0.852 5.327 4.470 0.008 0.000 0.303 27 S C -0.084 174.589 174.600 0.122 0.000 1.091 27 S CA -0.434 57.837 58.200 0.119 0.000 1.057 27 S CB 1.835 65.179 63.200 0.240 0.000 1.031 27 S HN 1.190 nan 8.310 nan 0.000 0.485 28 G N 1.585 110.225 108.800 -0.265 0.000 2.379 28 G HA2 0.596 4.560 3.960 0.008 0.000 0.327 28 G HA3 0.596 4.560 3.960 0.008 0.000 0.327 28 G C -1.561 173.124 174.900 -0.359 0.000 1.145 28 G CA -0.889 44.014 45.100 -0.328 0.000 0.905 28 G HN 0.653 nan 8.290 nan 0.000 0.466 29 W N 1.512 122.838 121.300 0.043 0.000 2.702 29 W HA 0.550 5.213 4.660 0.005 0.000 0.331 29 W C -1.005 175.569 176.519 0.092 0.000 1.049 29 W CA -0.908 56.501 57.345 0.106 0.000 1.230 29 W CB 2.135 31.655 29.460 0.101 0.000 1.408 29 W HN 0.142 nan 8.180 nan 0.000 0.492 30 L N 3.882 125.241 121.223 0.226 0.000 2.277 30 L HA 0.607 4.952 4.340 0.008 0.000 0.284 30 L C 1.032 178.055 176.870 0.256 0.000 1.028 30 L CA 0.324 55.215 54.840 0.086 0.000 0.835 30 L CB 0.210 42.161 42.059 -0.180 0.000 1.215 30 L HN 0.804 nan 8.230 nan 0.000 0.425 31 G N 5.844 114.782 108.800 0.231 0.000 2.622 31 G HA2 -0.281 3.684 3.960 0.008 0.000 0.307 31 G HA3 -0.281 3.684 3.960 0.008 0.000 0.307 31 G C -1.711 173.386 174.900 0.329 0.000 1.226 31 G CA 0.255 45.500 45.100 0.242 0.000 0.997 31 G HN 0.506 nan 8.290 nan 0.000 0.551 32 P HA 0.248 nan 4.420 nan 0.000 0.254 32 P C -0.056 177.730 177.300 0.810 0.000 1.494 32 P CA 0.508 63.889 63.100 0.469 0.000 0.961 32 P CB 0.551 32.425 31.700 0.290 0.000 1.493 33 Q N 0.666 120.920 119.800 0.757 0.000 2.325 33 Q HA 0.261 4.606 4.340 0.008 0.000 0.270 33 Q C -0.694 175.455 176.000 0.248 0.000 1.020 33 Q CA -0.607 55.551 55.803 0.591 0.000 0.785 33 Q CB 1.577 30.665 28.738 0.584 0.000 1.259 33 Q HN -0.003 nan 8.270 nan 0.000 0.452 34 Q N 3.004 122.636 119.800 -0.280 0.000 2.288 34 Q HA 0.056 4.401 4.340 0.008 0.000 0.258 34 Q C -0.496 175.275 176.000 -0.381 0.000 0.957 34 Q CA 0.057 55.310 55.803 -0.917 0.000 0.919 34 Q CB 0.539 28.401 28.738 -1.460 0.000 1.185 34 Q HN 0.839 nan 8.270 nan 0.000 0.408 35 Y N 3.459 123.409 120.300 -0.584 0.000 2.535 35 Y HA 0.360 4.913 4.550 0.006 0.000 0.264 35 Y C -0.606 175.175 175.900 -0.197 0.000 1.087 35 Y CA -0.531 57.209 58.100 -0.601 0.000 1.285 35 Y CB 0.588 38.264 38.460 -1.306 0.000 1.200 35 Y HN 0.453 nan 8.280 nan 0.000 0.514 36 L N 0.999 121.603 121.223 -1.031 0.000 2.342 36 L HA 0.743 5.088 4.340 0.008 0.000 0.271 36 L C -0.828 175.827 176.870 -0.358 0.000 1.008 36 L CA -0.759 53.689 54.840 -0.653 0.000 0.818 36 L CB 2.087 43.584 42.059 -0.937 0.000 1.296 36 L HN 0.106 nan 8.230 nan 0.000 0.427 37 S N 2.759 118.362 115.700 -0.162 0.000 2.548 37 S HA 0.647 5.122 4.470 0.008 0.000 0.276 37 S C -1.831 172.825 174.600 0.093 0.000 1.129 37 S CA -0.360 57.805 58.200 -0.058 0.000 0.931 37 S CB 1.231 64.360 63.200 -0.118 0.000 1.068 37 S HN 0.611 nan 8.310 nan 0.000 0.480 38 Y N 3.698 124.007 120.300 0.015 0.000 2.558 38 Y HA 0.606 5.163 4.550 0.012 0.000 0.333 38 Y C -1.371 174.592 175.900 0.105 0.000 1.125 38 Y CA -0.568 57.571 58.100 0.065 0.000 1.039 38 Y CB 1.381 39.906 38.460 0.110 0.000 1.331 38 Y HN 0.937 nan 8.280 nan 0.000 0.456 39 N N -0.134 118.272 118.700 -0.490 0.000 2.598 39 N HA 0.251 4.995 4.740 0.008 0.000 0.263 39 N C -0.673 174.620 175.510 -0.362 0.000 1.254 39 N CA -0.314 52.623 53.050 -0.189 0.000 0.863 39 N CB 1.498 39.966 38.487 -0.032 0.000 1.586 39 N HN 0.421 nan 8.380 nan 0.000 0.491 40 S N -0.017 115.713 115.700 0.051 0.000 2.547 40 S HA -0.055 4.420 4.470 0.008 0.000 0.235 40 S C 1.237 175.849 174.600 0.020 0.000 0.980 40 S CA 0.375 58.640 58.200 0.108 0.000 0.941 40 S CB -0.337 63.044 63.200 0.302 0.000 0.763 40 S HN 0.466 nan 8.310 nan 0.000 0.532 41 L N 1.170 122.377 121.223 -0.025 0.000 2.179 41 L HA 0.293 4.637 4.340 0.008 0.000 0.208 41 L C 2.728 179.558 176.870 -0.067 0.000 1.096 41 L CA 1.467 56.287 54.840 -0.035 0.000 0.779 41 L CB -0.782 41.249 42.059 -0.045 0.000 0.922 41 L HN 0.355 nan 8.230 nan 0.000 0.443 42 R N -1.323 119.099 120.500 -0.130 0.000 2.191 42 R HA 0.181 4.526 4.340 0.008 0.000 0.196 42 R C 1.083 177.295 176.300 -0.146 0.000 0.991 42 R CA 0.760 56.782 56.100 -0.131 0.000 1.075 42 R CB 0.302 30.512 30.300 -0.150 0.000 1.040 42 R HN 0.309 nan 8.270 nan 0.000 0.526 43 G N 1.519 110.142 108.800 -0.295 0.000 2.198 43 G HA2 -0.295 3.670 3.960 0.008 0.000 0.260 43 G HA3 -0.295 3.670 3.960 0.008 0.000 0.260 43 G C -0.369 174.526 174.900 -0.008 0.000 1.025 43 G CA 0.864 45.836 45.100 -0.213 0.000 0.769 43 G HN 0.400 nan 8.290 nan 0.000 0.507 44 E N -0.495 119.636 120.200 -0.115 0.000 2.275 44 E HA 0.706 5.061 4.350 0.008 0.000 0.270 44 E C 0.125 176.852 176.600 0.211 0.000 0.882 44 E CA 0.073 56.539 56.400 0.111 0.000 0.758 44 E CB 1.412 31.124 29.700 0.020 0.000 1.195 44 E HN 0.892 nan 8.360 nan 0.000 0.419 45 A N 4.051 127.098 122.820 0.378 0.000 2.362 45 A HA 0.525 4.849 4.320 0.008 0.000 0.276 45 A C -0.455 177.157 177.584 0.048 0.000 1.153 45 A CA -0.117 52.146 52.037 0.377 0.000 0.813 45 A CB 0.396 19.714 19.000 0.530 0.000 1.081 45 A HN 0.647 nan 8.150 nan 0.000 0.507 46 E N 2.997 123.047 120.200 -0.251 0.000 2.314 46 E HA 0.416 4.770 4.350 0.008 0.000 0.272 46 E C -2.732 173.325 176.600 -0.906 0.000 0.884 46 E CA -2.072 53.913 56.400 -0.691 0.000 0.753 46 E CB 2.639 32.110 29.700 -0.382 0.000 1.213 46 E HN 0.500 nan 8.360 nan 0.000 0.432 47 P HA 0.072 nan 4.420 nan 0.000 0.271 47 P C -0.502 176.634 177.300 -0.273 0.000 1.233 47 P CA -0.290 62.486 63.100 -0.540 0.000 0.789 47 P CB 0.650 32.151 31.700 -0.331 0.000 0.951 48 C N -0.180 119.077 119.300 -0.072 0.000 2.712 48 C HA 0.750 5.215 4.460 0.008 0.000 0.308 48 C C 1.128 176.146 174.990 0.047 0.000 1.201 48 C CA 0.808 59.781 59.018 -0.076 0.000 1.554 48 C CB 0.689 28.344 27.740 -0.140 0.000 2.117 48 C HN 1.012 nan 8.230 nan 0.000 0.480 49 G N 2.138 110.902 108.800 -0.060 0.000 2.596 49 G HA2 -0.064 3.901 3.960 0.008 0.000 0.295 49 G HA3 -0.064 3.901 3.960 0.008 0.000 0.295 49 G C 1.161 175.972 174.900 -0.147 0.000 1.240 49 G CA 0.522 45.573 45.100 -0.082 0.000 0.985 49 G HN 1.776 nan 8.290 nan 0.000 0.555 50 A N -1.075 121.599 122.820 -0.244 0.000 2.070 50 A HA 0.088 4.412 4.320 0.008 0.000 0.220 50 A C 2.010 179.397 177.584 -0.328 0.000 1.159 50 A CA 2.042 53.892 52.037 -0.313 0.000 0.656 50 A CB -0.606 18.073 19.000 -0.535 0.000 0.800 50 A HN 0.823 nan 8.150 nan 0.000 0.453 51 W N -0.816 120.438 121.300 -0.078 0.000 2.825 51 W HA 0.049 4.716 4.660 0.011 0.000 0.243 51 W C 1.726 178.209 176.519 -0.061 0.000 1.293 51 W CA 0.482 57.820 57.345 -0.013 0.000 1.403 51 W CB -0.378 29.119 29.460 0.062 0.000 1.134 51 W HN 0.102 nan 8.180 nan 0.000 0.666 52 V N -1.132 118.697 119.914 -0.141 0.000 2.515 52 V HA -0.248 3.876 4.120 0.008 0.000 0.250 52 V C 1.070 176.880 176.094 -0.474 0.000 1.058 52 V CA 1.422 63.447 62.300 -0.458 0.000 1.064 52 V CB -0.644 30.682 31.823 -0.829 0.000 0.675 52 V HN 0.317 nan 8.190 nan 0.000 0.461 53 W N -0.345 120.944 121.300 -0.019 0.000 3.316 53 W HA 0.268 4.933 4.660 0.008 0.000 0.327 53 W C 0.939 177.444 176.519 -0.024 0.000 1.232 53 W CA -0.567 56.751 57.345 -0.044 0.000 1.805 53 W CB 0.309 29.707 29.460 -0.103 0.000 1.090 53 W HN 0.096 nan 8.180 nan 0.000 0.654 54 E N 2.405 122.721 120.200 0.193 0.000 2.299 54 E HA -0.008 4.347 4.350 0.008 0.000 0.272 54 E C 0.128 176.815 176.600 0.145 0.000 1.043 54 E CA -0.294 56.210 56.400 0.173 0.000 0.895 54 E CB 0.322 30.207 29.700 0.308 0.000 1.011 54 E HN 0.013 nan 8.360 nan 0.000 0.432 55 N N 4.364 123.113 118.700 0.083 0.000 2.452 55 N HA -0.027 4.718 4.740 0.008 0.000 0.266 55 N C -0.261 175.234 175.510 -0.025 0.000 1.209 55 N CA 0.322 53.396 53.050 0.039 0.000 0.929 55 N CB 1.149 39.644 38.487 0.014 0.000 1.063 55 N HN 0.502 nan 8.380 nan 0.000 0.472 56 Q N 0.500 120.275 119.800 -0.042 0.000 2.552 56 Q HA 0.571 4.915 4.340 0.008 0.000 0.289 56 Q C 0.048 175.911 176.000 -0.228 0.000 1.097 56 Q CA -0.646 55.059 55.803 -0.164 0.000 0.812 56 Q CB 1.475 30.150 28.738 -0.104 0.000 1.460 56 Q HN 0.381 nan 8.270 nan 0.000 0.452 57 V N 1.103 120.753 119.914 -0.440 0.000 3.416 57 V HA 0.442 4.566 4.120 0.008 0.000 0.334 57 V C 1.038 176.649 176.094 -0.806 0.000 1.271 57 V CA 1.819 63.705 62.300 -0.690 0.000 1.274 57 V CB -1.552 29.564 31.823 -1.179 0.000 1.153 57 V HN 0.989 nan 8.190 nan 0.000 0.433 58 S N -0.299 115.197 115.700 -0.340 0.000 1.906 58 S HA -0.302 4.173 4.470 0.008 0.000 0.229 58 S C 1.265 175.878 174.600 0.021 0.000 1.003 58 S CA 2.125 60.259 58.200 -0.111 0.000 1.559 58 S CB -2.321 60.858 63.200 -0.033 0.000 2.023 58 S HN 1.605 nan 8.310 nan 0.000 0.555 59 W N -0.778 120.610 121.300 0.148 0.000 3.107 59 W HA 0.385 5.050 4.660 0.009 0.000 0.293 59 W C 1.551 178.148 176.519 0.130 0.000 1.239 59 W CA 0.518 57.940 57.345 0.128 0.000 1.653 59 W CB -0.855 28.661 29.460 0.092 0.000 1.068 59 W HN 0.589 nan 8.180 nan 0.000 0.615 60 Y N 0.860 121.127 120.300 -0.054 0.000 2.053 60 Y HA -0.287 4.268 4.550 0.008 0.000 0.277 60 Y C 2.208 178.080 175.900 -0.047 0.000 1.159 60 Y CA 2.711 60.742 58.100 -0.114 0.000 1.125 60 Y CB -0.894 37.298 38.460 -0.447 0.000 0.969 60 Y HN -0.177 nan 8.280 nan 0.000 0.492 61 W N 0.968 122.383 121.300 0.192 0.000 2.467 61 W HA -0.092 4.574 4.660 0.010 0.000 0.275 61 W C 2.419 178.982 176.519 0.072 0.000 1.239 61 W CA 1.260 58.675 57.345 0.117 0.000 1.266 61 W CB -0.167 29.406 29.460 0.188 0.000 1.112 61 W HN 0.370 nan 8.180 nan 0.000 0.576 62 E N -0.158 120.225 120.200 0.304 0.000 2.285 62 E HA -0.109 4.245 4.350 0.008 0.000 0.194 62 E C 2.009 178.702 176.600 0.154 0.000 0.997 62 E CA 0.978 57.512 56.400 0.223 0.000 0.845 62 E CB -0.304 29.519 29.700 0.205 0.000 0.782 62 E HN -0.013 nan 8.360 nan 0.000 0.491 63 K N 0.582 121.052 120.400 0.117 0.000 2.167 63 K HA -0.035 4.290 4.320 0.008 0.000 0.203 63 K C 1.898 178.487 176.600 -0.018 0.000 1.052 63 K CA 1.092 57.412 56.287 0.055 0.000 0.956 63 K CB -0.157 32.398 32.500 0.093 0.000 0.735 63 K HN 0.317 nan 8.250 nan 0.000 0.451 64 E N -0.087 120.049 120.200 -0.106 0.000 2.077 64 E HA -0.114 4.240 4.350 0.008 0.000 0.193 64 E C 2.142 178.790 176.600 0.081 0.000 0.989 64 E CA 1.858 58.230 56.400 -0.047 0.000 0.800 64 E CB -0.426 29.222 29.700 -0.088 0.000 0.746 64 E HN 0.470 nan 8.360 nan 0.000 0.452 65 T N 0.911 115.558 114.554 0.155 0.000 2.674 65 T HA -0.133 4.222 4.350 0.008 0.000 0.265 65 T C 2.118 176.866 174.700 0.081 0.000 1.039 65 T CA 2.286 64.492 62.100 0.177 0.000 1.150 65 T CB -0.508 68.507 68.868 0.245 0.000 0.864 65 T HN 0.384 nan 8.240 nan 0.000 0.427 66 T N 0.395 114.992 114.554 0.072 0.000 2.915 66 T HA -0.094 4.260 4.350 0.008 0.000 0.269 66 T C 1.452 176.146 174.700 -0.010 0.000 1.071 66 T CA 1.211 63.333 62.100 0.037 0.000 1.132 66 T CB -0.401 68.493 68.868 0.044 0.000 0.878 66 T HN 0.181 nan 8.240 nan 0.000 0.479 67 D N 1.445 121.843 120.400 -0.003 0.000 2.084 67 D HA 0.082 4.727 4.640 0.008 0.000 0.196 67 D C 2.036 178.243 176.300 -0.155 0.000 0.985 67 D CA 0.724 54.717 54.000 -0.011 0.000 0.826 67 D CB -0.376 40.516 40.800 0.153 0.000 0.978 67 D HN 0.322 nan 8.370 nan 0.000 0.456 68 L N 0.135 121.233 121.223 -0.209 0.000 2.201 68 L HA -0.051 4.294 4.340 0.008 0.000 0.212 68 L C 2.434 179.057 176.870 -0.411 0.000 1.105 68 L CA 0.767 55.359 54.840 -0.413 0.000 0.775 68 L CB -0.167 41.477 42.059 -0.693 0.000 0.913 68 L HN -0.037 nan 8.230 nan 0.000 0.440 69 R N 0.072 120.434 120.500 -0.229 0.000 2.096 69 R HA -0.130 4.215 4.340 0.008 0.000 0.235 69 R C 2.265 178.458 176.300 -0.179 0.000 1.127 69 R CA 1.320 57.364 56.100 -0.093 0.000 0.968 69 R CB -0.297 30.019 30.300 0.026 0.000 0.861 69 R HN 0.311 nan 8.270 nan 0.000 0.440 70 I N 0.640 121.093 120.570 -0.194 0.000 2.142 70 I HA -0.291 3.884 4.170 0.008 0.000 0.240 70 I C 2.119 178.034 176.117 -0.338 0.000 1.078 70 I CA 1.363 62.530 61.300 -0.223 0.000 1.343 70 I CB -0.153 37.736 38.000 -0.184 0.000 1.046 70 I HN -0.008 nan 8.210 nan 0.000 0.405 71 K N 0.724 120.871 120.400 -0.422 0.000 2.074 71 K HA -0.266 4.059 4.320 0.008 0.000 0.209 71 K C 1.944 178.116 176.600 -0.714 0.000 1.048 71 K CA 1.617 57.590 56.287 -0.523 0.000 0.926 71 K CB -0.271 31.899 32.500 -0.550 0.000 0.713 71 K HN 0.322 nan 8.250 nan 0.000 0.444 72 E N 0.442 120.081 120.200 -0.936 0.000 2.070 72 E HA -0.294 4.060 4.350 0.008 0.000 0.197 72 E C 2.005 178.252 176.600 -0.589 0.000 1.004 72 E CA 1.763 57.401 56.400 -1.269 0.000 0.805 72 E CB -0.002 29.296 29.700 -0.670 0.000 0.744 72 E HN 0.045 nan 8.360 nan 0.000 0.451 73 K N 0.191 120.381 120.400 -0.351 0.000 2.063 73 K HA -0.116 4.209 4.320 0.008 0.000 0.208 73 K C 2.176 178.665 176.600 -0.185 0.000 1.048 73 K CA 1.407 57.573 56.287 -0.202 0.000 0.928 73 K CB -0.656 31.749 32.500 -0.158 0.000 0.713 73 K HN 0.323 nan 8.250 nan 0.000 0.442 74 L N -1.146 119.916 121.223 -0.269 0.000 2.027 74 L HA 0.002 4.347 4.340 0.008 0.000 0.206 74 L C 2.484 179.358 176.870 0.006 0.000 1.074 74 L CA 1.665 56.319 54.840 -0.309 0.000 0.745 74 L CB -0.502 41.060 42.059 -0.828 0.000 0.898 74 L HN 0.200 nan 8.230 nan 0.000 0.433 75 F N 0.149 119.928 119.950 -0.285 0.000 2.126 75 F HA -0.211 4.317 4.527 0.003 0.000 0.299 75 F C 2.291 177.879 175.800 -0.353 0.000 1.096 75 F CA 1.349 59.250 58.000 -0.165 0.000 1.255 75 F CB -0.560 38.375 39.000 -0.107 0.000 0.997 75 F HN -0.061 nan 8.300 nan 0.000 0.479 76 L N -0.891 120.296 121.223 -0.061 0.000 2.313 76 L HA -0.118 4.226 4.340 0.008 0.000 0.214 76 L C 2.186 179.044 176.870 -0.020 0.000 1.119 76 L CA 0.813 55.646 54.840 -0.013 0.000 0.809 76 L CB -0.462 41.662 42.059 0.109 0.000 0.933 76 L HN 0.054 nan 8.230 nan 0.000 0.449 77 E N 0.640 120.820 120.200 -0.034 0.000 2.152 77 E HA -0.142 4.213 4.350 0.008 0.000 0.192 77 E C 2.216 178.783 176.600 -0.056 0.000 0.983 77 E CA 1.146 57.544 56.400 -0.003 0.000 0.818 77 E CB 0.006 29.723 29.700 0.028 0.000 0.758 77 E HN 0.362 nan 8.360 nan 0.000 0.467 78 A N 0.021 122.748 122.820 -0.154 0.000 1.908 78 A HA -0.192 4.132 4.320 0.008 0.000 0.218 78 A C 2.060 179.474 177.584 -0.283 0.000 1.181 78 A CA 1.505 53.323 52.037 -0.365 0.000 0.627 78 A CB -1.103 17.549 19.000 -0.580 0.000 0.818 78 A HN 0.424 nan 8.150 nan 0.000 0.445 79 F N 0.032 119.924 119.950 -0.097 0.000 2.250 79 F HA -0.181 4.353 4.527 0.013 0.000 0.301 79 F C 2.276 178.023 175.800 -0.088 0.000 1.077 79 F CA 1.280 59.215 58.000 -0.107 0.000 1.348 79 F CB -0.131 38.878 39.000 0.015 0.000 1.040 79 F HN 0.166 nan 8.300 nan 0.000 0.509 80 K N 0.228 120.687 120.400 0.099 0.000 2.283 80 K HA -0.054 4.271 4.320 0.008 0.000 0.202 80 K C 2.014 178.608 176.600 -0.011 0.000 1.048 80 K CA 0.852 57.168 56.287 0.048 0.000 0.948 80 K CB -0.199 32.322 32.500 0.035 0.000 0.742 80 K HN 0.219 nan 8.250 nan 0.000 0.458 81 A N 0.534 123.312 122.820 -0.070 0.000 2.178 81 A HA 0.064 4.388 4.320 0.008 0.000 0.211 81 A C 0.398 177.921 177.584 -0.102 0.000 1.157 81 A CA 0.250 52.225 52.037 -0.103 0.000 0.780 81 A CB 0.117 19.010 19.000 -0.178 0.000 0.828 81 A HN 0.017 nan 8.150 nan 0.000 0.476 82 L N -0.914 120.242 121.223 -0.111 0.000 2.334 82 L HA 0.568 4.913 4.340 0.008 0.000 0.277 82 L C 1.360 178.223 176.870 -0.011 0.000 1.075 82 L CA 0.626 55.376 54.840 -0.150 0.000 0.804 82 L CB 1.389 43.163 42.059 -0.474 0.000 1.174 82 L HN 0.148 nan 8.230 nan 0.000 0.438 83 G N 1.189 110.010 108.800 0.034 0.000 2.815 83 G HA2 0.250 4.215 3.960 0.008 0.000 0.215 83 G HA3 0.250 4.215 3.960 0.008 0.000 0.215 83 G C 0.570 175.532 174.900 0.104 0.000 1.054 83 G CA 0.449 45.588 45.100 0.065 0.000 0.832 83 G HN 0.802 nan 8.290 nan 0.000 0.557 84 G N 0.157 109.062 108.800 0.175 0.000 2.611 84 G HA2 0.457 4.421 3.960 0.008 0.000 0.273 84 G HA3 0.457 4.421 3.960 0.008 0.000 0.273 84 G C 0.241 175.192 174.900 0.085 0.000 1.305 84 G CA 0.258 45.440 45.100 0.137 0.000 1.010 84 G HN 0.596 nan 8.290 nan 0.000 0.509 85 K N -0.500 119.883 120.400 -0.028 0.000 2.412 85 K HA 0.549 4.874 4.320 0.008 0.000 0.281 85 K C 0.884 177.292 176.600 -0.320 0.000 1.027 85 K CA 0.195 56.413 56.287 -0.114 0.000 0.989 85 K CB 0.453 32.890 32.500 -0.106 0.000 0.935 85 K HN 1.077 nan 8.250 nan 0.000 0.475 86 G N 2.001 110.574 108.800 -0.377 0.000 2.714 86 G HA2 0.608 4.572 3.960 0.008 0.000 0.197 86 G HA3 0.608 4.572 3.960 0.008 0.000 0.197 86 G C -1.616 173.032 174.900 -0.421 0.000 1.449 86 G CA -0.369 44.317 45.100 -0.690 0.000 1.065 86 G HN 0.733 nan 8.290 nan 0.000 0.575 87 P HA 0.312 nan 4.420 nan 0.000 0.274 87 P C -1.651 175.380 177.300 -0.448 0.000 1.246 87 P CA -0.113 62.782 63.100 -0.341 0.000 0.795 87 P CB 0.699 32.294 31.700 -0.175 0.000 1.006 88 Y N -1.202 118.961 120.300 -0.229 0.000 2.429 88 Y HA 0.396 4.953 4.550 0.010 0.000 0.342 88 Y C 0.647 176.516 175.900 -0.051 0.000 1.004 88 Y CA -0.418 57.598 58.100 -0.141 0.000 1.075 88 Y CB 2.136 40.532 38.460 -0.107 0.000 1.214 88 Y HN 0.149 nan 8.280 nan 0.000 0.455 89 T N 4.384 119.100 114.554 0.271 0.000 2.786 89 T HA 0.360 4.714 4.350 0.008 0.000 0.283 89 T C -1.369 173.523 174.700 0.321 0.000 0.992 89 T CA -0.505 61.773 62.100 0.297 0.000 0.954 89 T CB 0.700 69.686 68.868 0.195 0.000 0.934 89 T HN 0.331 nan 8.240 nan 0.000 0.440 90 L N 4.661 126.133 121.223 0.415 0.000 2.277 90 L HA 0.464 4.809 4.340 0.008 0.000 0.284 90 L C -0.383 176.706 176.870 0.365 0.000 1.028 90 L CA -0.106 54.898 54.840 0.275 0.000 0.835 90 L CB 0.853 42.947 42.059 0.058 0.000 1.215 90 L HN 0.580 nan 8.230 nan 0.000 0.425 91 Q N 3.195 123.190 119.800 0.324 0.000 2.256 91 Q HA 0.743 5.087 4.340 0.008 0.000 0.257 91 Q C -0.172 176.089 176.000 0.436 0.000 0.936 91 Q CA -0.598 55.400 55.803 0.324 0.000 0.903 91 Q CB 1.985 30.832 28.738 0.183 0.000 1.263 91 Q HN 0.841 nan 8.270 nan 0.000 0.440 92 G N 1.279 110.351 108.800 0.454 0.000 2.495 92 G HA2 0.572 4.537 3.960 0.008 0.000 0.318 92 G HA3 0.572 4.537 3.960 0.008 0.000 0.318 92 G C -1.657 173.231 174.900 -0.021 0.000 1.257 92 G CA -0.437 44.802 45.100 0.231 0.000 0.962 92 G HN 0.398 nan 8.290 nan 0.000 0.483 93 L N 2.445 123.539 121.223 -0.215 0.000 2.408 93 L HA 0.567 4.912 4.340 0.008 0.000 0.257 93 L C -1.080 175.707 176.870 -0.138 0.000 1.053 93 L CA -0.577 54.153 54.840 -0.183 0.000 0.922 93 L CB 0.817 42.759 42.059 -0.196 0.000 1.261 93 L HN 0.288 nan 8.230 nan 0.000 0.458 94 L N 3.297 124.517 121.223 -0.007 0.000 2.325 94 L HA 1.017 5.362 4.340 0.008 0.000 0.278 94 L C 0.652 177.699 176.870 0.295 0.000 1.023 94 L CA -0.045 54.858 54.840 0.104 0.000 0.811 94 L CB 1.656 43.760 42.059 0.075 0.000 1.249 94 L HN 0.590 nan 8.230 nan 0.000 0.431 95 G N 0.346 109.310 108.800 0.274 0.000 2.344 95 G HA2 0.496 4.460 3.960 0.008 0.000 0.282 95 G HA3 0.496 4.460 3.960 0.008 0.000 0.282 95 G C -1.538 173.462 174.900 0.167 0.000 1.281 95 G CA -0.037 45.231 45.100 0.281 0.000 0.877 95 G HN 1.063 nan 8.290 nan 0.000 0.494 96 c N -1.390 117.281 118.600 0.119 0.000 3.295 96 c HA 0.988 5.563 4.570 0.008 0.000 0.341 96 c C -1.134 172.988 174.090 0.053 0.000 1.418 96 c CA -0.326 56.049 56.329 0.076 0.000 1.240 96 c CB 1.101 43.647 42.510 0.059 0.000 1.562 96 c HN 1.565 nan 8.230 nan 0.000 0.457 97 E N 0.915 121.138 120.200 0.039 0.000 2.392 97 E HA 0.650 5.005 4.350 0.008 0.000 0.279 97 E C -1.651 174.963 176.600 0.023 0.000 0.964 97 E CA -0.900 55.518 56.400 0.029 0.000 0.777 97 E CB 1.300 31.020 29.700 0.033 0.000 1.249 97 E HN 0.730 nan 8.360 nan 0.000 0.449 98 L N 1.913 123.147 121.223 0.018 0.000 2.397 98 L HA 0.604 4.949 4.340 0.008 0.000 0.271 98 L C 0.683 177.564 176.870 0.018 0.000 1.148 98 L CA 0.020 54.869 54.840 0.016 0.000 0.825 98 L CB 0.738 42.804 42.059 0.011 0.000 1.117 98 L HN 0.826 nan 8.230 nan 0.000 0.456 99 G N 1.674 110.485 108.800 0.017 0.000 3.217 99 G HA2 0.487 4.451 3.960 0.008 0.000 0.213 99 G HA3 0.487 4.451 3.960 0.008 0.000 0.213 99 G C -2.114 172.795 174.900 0.015 0.000 1.294 99 G CA -0.600 44.509 45.100 0.016 0.000 0.987 99 G HN 0.406 nan 8.290 nan 0.000 0.584 100 P HA -0.038 nan 4.420 nan 0.000 0.210 100 P C 1.127 178.434 177.300 0.013 0.000 1.151 100 P CA 2.375 65.482 63.100 0.012 0.000 0.949 100 P CB -0.233 31.473 31.700 0.010 0.000 0.786 101 D N -2.372 118.037 120.400 0.014 0.000 2.881 101 D HA 0.369 5.014 4.640 0.008 0.000 0.240 101 D C 0.794 177.104 176.300 0.018 0.000 1.249 101 D CA 0.790 54.799 54.000 0.015 0.000 0.839 101 D CB -1.741 39.068 40.800 0.014 0.000 1.042 101 D HN 0.410 nan 8.370 nan 0.000 0.475 102 N N -0.673 118.037 118.700 0.018 0.000 2.857 102 N HA -0.208 4.537 4.740 0.008 0.000 0.242 102 N C 1.116 176.640 175.510 0.022 0.000 0.983 102 N CA 1.582 54.643 53.050 0.019 0.000 0.934 102 N CB -2.445 36.054 38.487 0.021 0.000 1.115 102 N HN 0.747 nan 8.380 nan 0.000 0.593 103 T N 0.415 114.982 114.554 0.022 0.000 2.856 103 T HA 0.489 4.843 4.350 0.008 0.000 0.306 103 T C 0.938 175.653 174.700 0.025 0.000 1.062 103 T CA 0.328 62.444 62.100 0.026 0.000 1.083 103 T CB 1.267 70.149 68.868 0.024 0.000 0.984 103 T HN 1.393 nan 8.240 nan 0.000 0.542 104 S N 0.274 115.992 115.700 0.030 0.000 2.489 104 S HA 0.531 5.005 4.470 0.008 0.000 0.291 104 S C -0.499 174.122 174.600 0.035 0.000 1.151 104 S CA -0.934 57.285 58.200 0.031 0.000 1.082 104 S CB 0.985 64.204 63.200 0.032 0.000 1.019 104 S HN 0.459 nan 8.310 nan 0.000 0.492 105 V N 4.772 124.707 119.914 0.035 0.000 2.304 105 V HA 0.402 4.526 4.120 0.008 0.000 0.269 105 V C -2.050 174.073 176.094 0.049 0.000 1.036 105 V CA -1.786 60.536 62.300 0.037 0.000 0.840 105 V CB 0.421 32.261 31.823 0.028 0.000 1.036 105 V HN 0.818 nan 8.190 nan 0.000 0.466 106 P HA 0.264 nan 4.420 nan 0.000 0.271 106 P C -0.368 176.980 177.300 0.081 0.000 1.216 106 P CA 0.050 63.201 63.100 0.086 0.000 0.776 106 P CB 0.857 32.623 31.700 0.110 0.000 0.881 107 T N 0.996 115.603 114.554 0.087 0.000 2.812 107 T HA 0.647 5.002 4.350 0.008 0.000 0.282 107 T C -0.455 174.282 174.700 0.061 0.000 0.990 107 T CA -0.485 61.652 62.100 0.061 0.000 0.960 107 T CB 1.485 70.376 68.868 0.039 0.000 0.948 107 T HN 0.454 nan 8.240 nan 0.000 0.438 108 A N 3.542 126.390 122.820 0.047 0.000 2.768 108 A HA 0.624 4.948 4.320 0.008 0.000 0.299 108 A C -0.441 177.102 177.584 -0.070 0.000 1.171 108 A CA -0.870 51.169 52.037 0.003 0.000 0.759 108 A CB 0.579 19.691 19.000 0.187 0.000 1.267 108 A HN 0.693 nan 8.150 nan 0.000 0.421 109 K N 0.484 120.726 120.400 -0.263 0.000 2.340 109 K HA 0.862 5.186 4.320 0.008 0.000 0.244 109 K C -1.485 174.838 176.600 -0.462 0.000 0.973 109 K CA -0.518 55.653 56.287 -0.192 0.000 0.828 109 K CB 2.091 34.548 32.500 -0.071 0.000 1.226 109 K HN 0.463 nan 8.250 nan 0.000 0.437 110 F N 0.309 120.339 119.950 0.135 0.000 2.591 110 F HA 0.572 5.098 4.527 -0.002 0.000 0.309 110 F C -0.586 175.434 175.800 0.366 0.000 1.098 110 F CA -0.889 57.245 58.000 0.224 0.000 0.937 110 F CB 2.266 41.363 39.000 0.161 0.000 1.250 110 F HN 0.504 nan 8.300 nan 0.000 0.447 111 A N 2.688 125.841 122.820 0.554 0.000 2.371 111 A HA 0.825 5.150 4.320 0.008 0.000 0.311 111 A C -2.074 175.567 177.584 0.095 0.000 1.068 111 A CA -0.658 51.603 52.037 0.373 0.000 0.744 111 A CB 1.564 20.693 19.000 0.215 0.000 1.239 111 A HN 0.663 nan 8.150 nan 0.000 0.435 112 L N 2.144 123.173 121.223 -0.323 0.000 2.296 112 L HA 0.499 4.843 4.340 0.008 0.000 0.286 112 L C 0.050 176.902 176.870 -0.031 0.000 1.023 112 L CA 0.164 54.765 54.840 -0.398 0.000 0.812 112 L CB 0.570 42.057 42.059 -0.954 0.000 1.223 112 L HN 0.771 nan 8.230 nan 0.000 0.421 113 N N 4.064 122.804 118.700 0.066 0.000 2.696 113 N HA -0.221 4.524 4.740 0.008 0.000 0.249 113 N C 0.935 176.503 175.510 0.096 0.000 1.090 113 N CA 1.396 54.499 53.050 0.090 0.000 0.716 113 N CB -1.377 37.151 38.487 0.068 0.000 1.020 113 N HN 1.171 nan 8.380 nan 0.000 0.548 114 G N -1.520 107.344 108.800 0.108 0.000 2.176 114 G HA2 -0.308 3.657 3.960 0.008 0.000 0.253 114 G HA3 -0.308 3.657 3.960 0.008 0.000 0.253 114 G C -0.320 174.659 174.900 0.131 0.000 0.979 114 G CA 0.402 45.570 45.100 0.115 0.000 0.641 114 G HN 0.539 nan 8.290 nan 0.000 0.530 115 E N 0.592 120.890 120.200 0.164 0.000 2.145 115 E HA 0.430 4.784 4.350 0.008 0.000 0.270 115 E C -0.077 176.632 176.600 0.181 0.000 0.906 115 E CA -0.640 55.887 56.400 0.211 0.000 0.761 115 E CB 1.524 31.458 29.700 0.389 0.000 1.116 115 E HN 0.394 nan 8.360 nan 0.000 0.408 116 E N 2.342 122.620 120.200 0.130 0.000 2.558 116 E HA -0.060 4.295 4.350 0.008 0.000 0.255 116 E C -0.321 176.289 176.600 0.016 0.000 0.968 116 E CA 0.447 56.920 56.400 0.121 0.000 0.939 116 E CB 0.319 30.051 29.700 0.054 0.000 0.921 116 E HN 0.533 nan 8.360 nan 0.000 0.477 117 F N 3.170 122.988 119.950 -0.220 0.000 2.995 117 F HA 0.405 4.941 4.527 0.015 0.000 0.382 117 F C -0.588 175.072 175.800 -0.233 0.000 1.019 117 F CA -0.505 57.221 58.000 -0.457 0.000 1.078 117 F CB 0.312 39.066 39.000 -0.410 0.000 1.192 117 F HN 0.290 nan 8.300 nan 0.000 0.553 118 M N 1.751 121.044 119.600 -0.512 0.000 2.664 118 M HA 0.360 4.845 4.480 0.008 0.000 0.279 118 M C -1.688 174.652 176.300 0.066 0.000 1.275 118 M CA -0.683 54.347 55.300 -0.450 0.000 0.829 118 M CB 2.863 34.930 32.600 -0.888 0.000 1.727 118 M HN 0.296 nan 8.290 nan 0.000 0.459 119 N N 0.083 118.897 118.700 0.190 0.000 2.927 119 N HA 0.360 5.105 4.740 0.008 0.000 0.248 119 N C -2.260 173.507 175.510 0.427 0.000 1.443 119 N CA -0.508 52.730 53.050 0.315 0.000 0.870 119 N CB 1.868 40.421 38.487 0.109 0.000 1.444 119 N HN 0.492 nan 8.380 nan 0.000 0.519 120 F N 1.202 121.274 119.950 0.204 0.000 2.388 120 F HA 0.308 4.797 4.527 -0.063 0.000 0.358 120 F C -0.029 175.718 175.800 -0.088 0.000 1.122 120 F CA -0.888 57.086 58.000 -0.043 0.000 1.056 120 F CB 0.693 39.638 39.000 -0.091 0.000 1.155 120 F HN 0.408 nan 8.300 nan 0.000 0.461 121 D N 6.087 126.140 120.400 -0.579 0.000 2.338 121 D HA 0.132 4.777 4.640 0.008 0.000 0.255 121 D C 1.283 177.167 176.300 -0.694 0.000 1.237 121 D CA 0.185 53.901 54.000 -0.473 0.000 0.883 121 D CB 1.432 42.020 40.800 -0.353 0.000 1.087 121 D HN 0.696 nan 8.370 nan 0.000 0.485 122 L N 4.421 125.428 121.223 -0.360 0.000 2.093 122 L HA -0.143 4.202 4.340 0.008 0.000 0.208 122 L C 2.739 179.485 176.870 -0.206 0.000 1.085 122 L CA 2.314 57.015 54.840 -0.231 0.000 0.755 122 L CB -1.860 40.173 42.059 -0.043 0.000 0.904 122 L HN 0.615 nan 8.230 nan 0.000 0.435 123 K N -0.663 119.631 120.400 -0.177 0.000 1.984 123 K HA -0.043 4.282 4.320 0.008 0.000 0.209 123 K C 2.427 178.927 176.600 -0.166 0.000 1.046 123 K CA 2.644 58.851 56.287 -0.134 0.000 0.934 123 K CB -1.505 30.934 32.500 -0.101 0.000 0.717 123 K HN 0.979 nan 8.250 nan 0.000 0.438 124 Q N -1.085 118.587 119.800 -0.212 0.000 2.167 124 Q HA 0.261 4.606 4.340 0.008 0.000 0.202 124 Q C 2.307 178.151 176.000 -0.259 0.000 0.970 124 Q CA 2.287 57.967 55.803 -0.206 0.000 0.855 124 Q CB -0.772 27.848 28.738 -0.198 0.000 0.911 124 Q HN 1.989 nan 8.270 nan 0.000 0.438 125 G N -1.232 107.305 108.800 -0.439 0.000 2.137 125 G HA2 -0.141 3.824 3.960 0.008 0.000 0.237 125 G HA3 -0.141 3.824 3.960 0.008 0.000 0.237 125 G C 0.338 174.889 174.900 -0.582 0.000 1.002 125 G CA 0.544 45.351 45.100 -0.489 0.000 0.702 125 G HN 1.047 nan 8.290 nan 0.000 0.515 126 T N -0.257 113.867 114.554 -0.717 0.000 2.896 126 T HA 0.584 4.939 4.350 0.008 0.000 0.297 126 T C -0.147 174.291 174.700 -0.437 0.000 1.108 126 T CA -0.746 61.109 62.100 -0.408 0.000 1.004 126 T CB 1.574 70.374 68.868 -0.113 0.000 1.159 126 T HN 0.295 nan 8.240 nan 0.000 0.499 127 W N 0.970 122.341 121.300 0.118 0.000 2.202 127 W HA 0.576 5.286 4.660 0.084 0.000 0.332 127 W C 0.665 177.142 176.519 -0.070 0.000 1.263 127 W CA -0.356 57.052 57.345 0.105 0.000 1.223 127 W CB 1.013 30.536 29.460 0.105 0.000 1.128 127 W HN 0.920 nan 8.180 nan 0.000 0.573 128 G N -0.046 108.808 108.800 0.090 0.000 2.720 128 G HA2 0.650 4.615 3.960 0.008 0.000 0.295 128 G HA3 0.650 4.615 3.960 0.008 0.000 0.295 128 G C -1.254 173.573 174.900 -0.121 0.000 1.437 128 G CA -0.271 44.807 45.100 -0.036 0.000 0.886 128 G HN 0.696 nan 8.290 nan 0.000 0.509 129 G N -0.576 108.136 108.800 -0.148 0.000 2.466 129 G HA2 0.472 4.437 3.960 0.008 0.000 0.291 129 G HA3 0.472 4.437 3.960 0.008 0.000 0.291 129 G C -0.494 174.327 174.900 -0.131 0.000 1.460 129 G CA -0.230 44.747 45.100 -0.205 0.000 0.791 129 G HN 0.329 nan 8.290 nan 0.000 0.505 130 D N -0.695 119.610 120.400 -0.158 0.000 2.120 130 D HA 0.038 4.683 4.640 0.008 0.000 0.202 130 D C 0.579 176.971 176.300 0.153 0.000 0.972 130 D CA 0.834 54.818 54.000 -0.027 0.000 0.837 130 D CB 0.045 40.824 40.800 -0.036 0.000 0.989 130 D HN 0.307 nan 8.370 nan 0.000 0.469 131 W N 0.958 122.289 121.300 0.053 0.000 2.137 131 W HA 0.168 4.835 4.660 0.011 0.000 0.344 131 W C -1.365 175.179 176.519 0.041 0.000 1.286 131 W CA -2.372 55.015 57.345 0.070 0.000 1.240 131 W CB -0.853 28.690 29.460 0.137 0.000 1.141 131 W HN -0.053 nan 8.180 nan 0.000 0.579 132 P HA -0.230 nan 4.420 nan 0.000 0.216 132 P C 1.430 178.790 177.300 0.100 0.000 1.150 132 P CA 2.312 65.484 63.100 0.120 0.000 0.837 132 P CB 0.188 31.930 31.700 0.070 0.000 0.786 133 E N -0.216 120.080 120.200 0.160 0.000 2.274 133 E HA -0.064 4.291 4.350 0.008 0.000 0.194 133 E C 1.820 178.515 176.600 0.158 0.000 0.996 133 E CA 1.203 57.670 56.400 0.111 0.000 0.840 133 E CB -1.005 28.742 29.700 0.079 0.000 0.772 133 E HN 0.165 nan 8.360 nan 0.000 0.491 134 A N 1.898 124.860 122.820 0.237 0.000 1.929 134 A HA 0.003 4.328 4.320 0.008 0.000 0.216 134 A C 2.270 179.747 177.584 -0.178 0.000 1.176 134 A CA 0.807 52.793 52.037 -0.084 0.000 0.628 134 A CB -0.645 18.228 19.000 -0.211 0.000 0.816 134 A HN 0.272 nan 8.150 nan 0.000 0.444 135 L N -0.758 120.424 121.223 -0.069 0.000 2.056 135 L HA -0.095 4.250 4.340 0.008 0.000 0.207 135 L C 2.853 179.655 176.870 -0.113 0.000 1.078 135 L CA 1.302 56.097 54.840 -0.074 0.000 0.749 135 L CB -0.326 41.721 42.059 -0.020 0.000 0.901 135 L HN 0.388 nan 8.230 nan 0.000 0.433 136 A N 0.117 122.873 122.820 -0.107 0.000 1.877 136 A HA -0.204 4.121 4.320 0.008 0.000 0.216 136 A C 2.117 179.549 177.584 -0.252 0.000 1.186 136 A CA 1.860 53.815 52.037 -0.137 0.000 0.620 136 A CB -0.776 18.161 19.000 -0.104 0.000 0.822 136 A HN 0.480 nan 8.150 nan 0.000 0.443 137 I N -0.861 119.487 120.570 -0.370 0.000 2.252 137 I HA -0.198 3.977 4.170 0.008 0.000 0.245 137 I C 2.819 178.427 176.117 -0.849 0.000 1.102 137 I CA 1.365 62.239 61.300 -0.709 0.000 1.385 137 I CB -0.247 37.222 38.000 -0.884 0.000 1.064 137 I HN 0.398 nan 8.210 nan 0.000 0.414 138 S N 0.432 115.794 115.700 -0.563 0.000 2.359 138 S HA -0.320 4.155 4.470 0.008 0.000 0.224 138 S C 2.334 176.855 174.600 -0.132 0.000 1.035 138 S CA 2.203 60.217 58.200 -0.310 0.000 1.018 138 S CB -0.331 62.810 63.200 -0.097 0.000 0.876 138 S HN 0.540 nan 8.310 nan 0.000 0.448 139 Q N 0.870 120.595 119.800 -0.126 0.000 2.167 139 Q HA -0.002 4.343 4.340 0.008 0.000 0.202 139 Q C 2.081 178.047 176.000 -0.058 0.000 0.970 139 Q CA 1.851 57.624 55.803 -0.050 0.000 0.855 139 Q CB -0.806 27.902 28.738 -0.050 0.000 0.911 139 Q HN 0.770 nan 8.270 nan 0.000 0.438 140 R N -1.472 118.935 120.500 -0.155 0.000 2.075 140 R HA -0.091 4.254 4.340 0.008 0.000 0.232 140 R C 2.023 178.325 176.300 0.002 0.000 1.126 140 R CA 1.627 57.660 56.100 -0.112 0.000 0.963 140 R CB -0.207 29.977 30.300 -0.193 0.000 0.858 140 R HN 0.688 nan 8.270 nan 0.000 0.435 141 W N 1.029 122.128 121.300 -0.335 0.000 2.388 141 W HA -0.057 4.602 4.660 -0.001 0.000 0.294 141 W C 2.092 178.525 176.519 -0.143 0.000 1.212 141 W CA 0.270 57.336 57.345 -0.465 0.000 1.271 141 W CB -0.753 27.989 29.460 -1.197 0.000 1.126 141 W HN 0.203 nan 8.180 nan 0.000 0.535 142 Q N 0.013 119.960 119.800 0.245 0.000 2.170 142 Q HA -0.194 4.150 4.340 0.008 0.000 0.203 142 Q C 2.436 178.536 176.000 0.167 0.000 0.976 142 Q CA 2.553 58.535 55.803 0.298 0.000 0.858 142 Q CB -0.900 27.980 28.738 0.238 0.000 0.907 142 Q HN 0.621 nan 8.270 nan 0.000 0.433 143 Q N 0.750 120.610 119.800 0.101 0.000 2.123 143 Q HA -0.058 4.287 4.340 0.008 0.000 0.199 143 Q C 1.029 177.062 176.000 0.056 0.000 0.966 143 Q CA 0.665 56.505 55.803 0.062 0.000 0.845 143 Q CB -0.442 28.315 28.738 0.033 0.000 0.907 143 Q HN 0.370 nan 8.270 nan 0.000 0.439 144 Q N 2.060 121.894 119.800 0.057 0.000 2.263 144 Q HA 0.031 4.375 4.340 0.008 0.000 0.289 144 Q C -0.840 175.181 176.000 0.035 0.000 1.061 144 Q CA 0.032 55.851 55.803 0.027 0.000 0.927 144 Q CB 0.400 29.131 28.738 -0.012 0.000 1.154 144 Q HN 0.565 nan 8.270 nan 0.000 0.378 145 D N 2.469 122.878 120.400 0.016 0.000 2.382 145 D HA 0.044 4.689 4.640 0.008 0.000 0.259 145 D C 0.649 176.958 176.300 0.015 0.000 1.224 145 D CA 0.988 54.999 54.000 0.018 0.000 0.894 145 D CB 0.306 41.110 40.800 0.007 0.000 1.127 145 D HN 0.616 nan 8.370 nan 0.000 0.487 146 K N 1.895 122.314 120.400 0.032 0.000 3.160 146 K HA -0.212 4.112 4.320 0.008 0.000 0.280 146 K C 1.057 177.677 176.600 0.034 0.000 1.154 146 K CA 1.609 57.914 56.287 0.031 0.000 0.822 146 K CB -2.497 30.008 32.500 0.009 0.000 1.239 146 K HN 0.650 nan 8.250 nan 0.000 0.489 147 A N -0.541 122.317 122.820 0.064 0.000 1.930 147 A HA 0.513 4.838 4.320 0.008 0.000 0.215 147 A C 2.816 180.521 177.584 0.201 0.000 1.176 147 A CA 1.857 53.935 52.037 0.069 0.000 0.632 147 A CB -0.456 18.561 19.000 0.028 0.000 0.819 147 A HN 1.918 nan 8.150 nan 0.000 0.445 148 A N 0.351 123.332 122.820 0.269 0.000 1.897 148 A HA -0.151 4.174 4.320 0.008 0.000 0.215 148 A C 1.969 179.595 177.584 0.070 0.000 1.181 148 A CA 1.892 54.039 52.037 0.183 0.000 0.620 148 A CB -0.611 18.497 19.000 0.181 0.000 0.821 148 A HN 0.546 nan 8.150 nan 0.000 0.443 149 N N -0.066 118.675 118.700 0.068 0.000 2.188 149 N HA -0.118 4.626 4.740 0.008 0.000 0.184 149 N C 1.564 177.092 175.510 0.030 0.000 1.018 149 N CA 1.740 54.816 53.050 0.044 0.000 0.858 149 N CB -0.256 38.250 38.487 0.032 0.000 0.989 149 N HN 0.508 nan 8.380 nan 0.000 0.426 150 K N 0.081 120.491 120.400 0.017 0.000 2.148 150 K HA -0.024 4.301 4.320 0.008 0.000 0.204 150 K C 1.699 178.304 176.600 0.010 0.000 1.050 150 K CA 0.745 57.040 56.287 0.013 0.000 0.942 150 K CB 0.040 32.527 32.500 -0.020 0.000 0.724 150 K HN 0.231 nan 8.250 nan 0.000 0.446 151 E N 0.835 120.989 120.200 -0.077 0.000 2.106 151 E HA -0.125 4.229 4.350 0.008 0.000 0.192 151 E C 2.037 178.560 176.600 -0.127 0.000 0.984 151 E CA 0.871 57.143 56.400 -0.212 0.000 0.806 151 E CB 0.047 29.427 29.700 -0.533 0.000 0.750 151 E HN 0.269 nan 8.360 nan 0.000 0.458 152 L N 0.271 121.472 121.223 -0.036 0.000 2.027 152 L HA -0.141 4.204 4.340 0.008 0.000 0.206 152 L C 2.572 179.512 176.870 0.118 0.000 1.074 152 L CA 1.312 56.211 54.840 0.098 0.000 0.745 152 L CB -0.484 41.652 42.059 0.128 0.000 0.898 152 L HN 0.061 nan 8.230 nan 0.000 0.433 153 T N -0.447 114.173 114.554 0.110 0.000 2.788 153 T HA -0.224 4.131 4.350 0.008 0.000 0.268 153 T C 1.623 176.433 174.700 0.182 0.000 1.044 153 T CA 1.389 63.574 62.100 0.142 0.000 1.139 153 T CB -0.375 68.555 68.868 0.105 0.000 0.867 153 T HN 0.183 nan 8.240 nan 0.000 0.454 154 F N 1.297 121.255 119.950 0.013 0.000 2.134 154 F HA -0.018 4.506 4.527 -0.005 0.000 0.299 154 F C 1.825 177.632 175.800 0.011 0.000 1.097 154 F CA 1.304 59.294 58.000 -0.018 0.000 1.264 154 F CB -0.154 38.786 39.000 -0.101 0.000 1.001 154 F HN 0.062 nan 8.300 nan 0.000 0.479 155 L N -0.985 120.366 121.223 0.213 0.000 2.298 155 L HA -0.030 4.314 4.340 0.008 0.000 0.209 155 L C 1.988 178.916 176.870 0.098 0.000 1.084 155 L CA 0.454 55.391 54.840 0.161 0.000 0.816 155 L CB -0.310 41.865 42.059 0.194 0.000 0.967 155 L HN 0.156 nan 8.230 nan 0.000 0.460 156 L N -2.071 119.222 121.223 0.116 0.000 2.298 156 L HA 0.015 4.359 4.340 0.008 0.000 0.209 156 L C 2.005 178.968 176.870 0.154 0.000 1.084 156 L CA 0.787 55.698 54.840 0.119 0.000 0.816 156 L CB 0.050 42.182 42.059 0.121 0.000 0.967 156 L HN 0.172 nan 8.230 nan 0.000 0.460 157 F N -0.818 119.129 119.950 -0.005 0.000 2.536 157 F HA 0.054 4.582 4.527 0.001 0.000 0.278 157 F C 2.445 178.232 175.800 -0.022 0.000 0.945 157 F CA 0.582 58.571 58.000 -0.018 0.000 1.244 157 F CB 0.137 39.113 39.000 -0.040 0.000 1.118 157 F HN -0.212 nan 8.300 nan 0.000 0.725 158 S N 0.220 115.794 115.700 -0.209 0.000 2.348 158 S HA -0.265 4.210 4.470 0.008 0.000 0.221 158 S C 2.193 176.573 174.600 -0.368 0.000 1.033 158 S CA 1.433 59.414 58.200 -0.365 0.000 1.010 158 S CB -1.062 61.939 63.200 -0.332 0.000 0.891 158 S HN 0.701 nan 8.310 nan 0.000 0.442 159 c N 3.017 121.407 118.600 -0.350 0.000 2.413 159 c HA -0.024 4.551 4.570 0.008 0.000 0.278 159 c C -0.659 173.346 174.090 -0.142 0.000 1.224 159 c CA 1.120 57.328 56.329 -0.201 0.000 1.732 159 c CB -1.698 40.761 42.510 -0.085 0.000 2.050 159 c HN 0.392 nan 8.230 nan 0.000 0.463 160 P HA -0.140 nan 4.420 nan 0.000 0.218 160 P C 1.485 178.704 177.300 -0.133 0.000 1.149 160 P CA 1.586 64.630 63.100 -0.094 0.000 0.817 160 P CB -0.514 31.157 31.700 -0.049 0.000 0.785 161 H N 0.230 119.084 119.070 -0.360 0.000 2.307 161 H HA 0.008 4.569 4.556 0.008 0.000 0.303 161 H C 2.008 177.168 175.328 -0.279 0.000 1.073 161 H CA 1.269 57.085 56.048 -0.387 0.000 1.338 161 H CB 0.101 29.427 29.762 -0.726 0.000 1.389 161 H HN -0.062 nan 8.280 nan 0.000 0.503 162 R N 0.094 120.369 120.500 -0.375 0.000 2.091 162 R HA -0.151 4.194 4.340 0.008 0.000 0.238 162 R C 2.564 178.596 176.300 -0.446 0.000 1.136 162 R CA 1.354 57.217 56.100 -0.394 0.000 0.959 162 R CB -0.385 29.828 30.300 -0.144 0.000 0.856 162 R HN 0.257 nan 8.270 nan 0.000 0.437 163 L N 1.233 122.303 121.223 -0.254 0.000 2.046 163 L HA -0.205 4.139 4.340 0.008 0.000 0.208 163 L C 2.756 179.522 176.870 -0.173 0.000 1.077 163 L CA 2.422 57.159 54.840 -0.172 0.000 0.747 163 L CB -0.757 41.242 42.059 -0.099 0.000 0.896 163 L HN 0.084 nan 8.230 nan 0.000 0.432 164 R N -0.442 119.942 120.500 -0.193 0.000 2.115 164 R HA -0.089 4.256 4.340 0.008 0.000 0.230 164 R C 1.989 178.160 176.300 -0.215 0.000 1.111 164 R CA 1.509 57.518 56.100 -0.152 0.000 0.976 164 R CB -1.320 28.916 30.300 -0.106 0.000 0.870 164 R HN 0.564 nan 8.270 nan 0.000 0.445 165 E N 0.316 120.276 120.200 -0.400 0.000 2.051 165 E HA -0.133 4.222 4.350 0.008 0.000 0.192 165 E C 1.878 178.252 176.600 -0.378 0.000 0.991 165 E CA 1.303 57.418 56.400 -0.476 0.000 0.799 165 E CB -0.274 28.975 29.700 -0.752 0.000 0.748 165 E HN 0.752 nan 8.360 nan 0.000 0.449 166 H N 0.005 118.907 119.070 -0.281 0.000 2.389 166 H HA -0.031 4.530 4.556 0.007 0.000 0.299 166 H C 2.303 177.635 175.328 0.007 0.000 1.081 166 H CA 1.381 57.325 56.048 -0.173 0.000 1.345 166 H CB -0.709 28.787 29.762 -0.443 0.000 1.393 166 H HN 0.150 nan 8.280 nan 0.000 0.520 167 L N 0.857 122.120 121.223 0.066 0.000 2.275 167 L HA -0.006 4.338 4.340 0.008 0.000 0.215 167 L C 2.456 179.356 176.870 0.051 0.000 1.119 167 L CA 2.474 57.359 54.840 0.075 0.000 0.790 167 L CB -1.736 40.342 42.059 0.031 0.000 0.919 167 L HN 0.583 nan 8.230 nan 0.000 0.443 168 E N 0.152 120.356 120.200 0.006 0.000 2.045 168 E HA -0.109 4.246 4.350 0.008 0.000 0.190 168 E C 2.303 178.907 176.600 0.006 0.000 0.968 168 E CA 0.719 57.115 56.400 -0.007 0.000 0.813 168 E CB -0.507 29.168 29.700 -0.042 0.000 0.780 168 E HN 0.785 nan 8.360 nan 0.000 0.455 169 R N -0.468 120.030 120.500 -0.002 0.000 2.276 169 R HA 0.174 4.519 4.340 0.008 0.000 0.203 169 R C 1.387 177.721 176.300 0.057 0.000 1.017 169 R CA 0.651 56.755 56.100 0.007 0.000 1.010 169 R CB 0.472 30.749 30.300 -0.038 0.000 0.900 169 R HN 0.343 nan 8.270 nan 0.000 0.469 170 G N 0.108 108.981 108.800 0.122 0.000 4.867 170 G HA2 0.021 3.986 3.960 0.008 0.000 0.258 170 G HA3 0.021 3.986 3.960 0.008 0.000 0.258 170 G C 0.487 175.419 174.900 0.054 0.000 0.999 170 G CA -0.508 44.623 45.100 0.052 0.000 0.797 170 G HN -0.027 nan 8.290 nan 0.000 0.505 171 R N 0.577 121.110 120.500 0.055 0.000 2.081 171 R HA -0.070 4.275 4.340 0.008 0.000 0.235 171 R C 2.478 178.808 176.300 0.051 0.000 1.131 171 R CA 1.871 58.013 56.100 0.071 0.000 0.960 171 R CB -0.579 29.751 30.300 0.050 0.000 0.856 171 R HN 0.362 nan 8.270 nan 0.000 0.436 172 G N 0.510 109.307 108.800 -0.005 0.000 2.469 172 G HA2 -0.298 3.666 3.960 0.008 0.000 0.220 172 G HA3 -0.298 3.666 3.960 0.008 0.000 0.220 172 G C 1.163 176.046 174.900 -0.030 0.000 1.136 172 G CA 1.115 46.205 45.100 -0.016 0.000 0.759 172 G HN 0.496 nan 8.290 nan 0.000 0.562 173 N N -0.186 118.430 118.700 -0.141 0.000 2.142 173 N HA -0.036 4.709 4.740 0.008 0.000 0.186 173 N C 1.917 177.490 175.510 0.106 0.000 1.023 173 N CA 0.465 53.387 53.050 -0.213 0.000 0.852 173 N CB -0.076 37.990 38.487 -0.700 0.000 0.998 173 N HN 0.084 nan 8.380 nan 0.000 0.424 174 L N 1.347 122.693 121.223 0.206 0.000 2.056 174 L HA -0.060 4.285 4.340 0.008 0.000 0.207 174 L C 1.492 178.565 176.870 0.339 0.000 1.078 174 L CA 1.678 56.715 54.840 0.329 0.000 0.749 174 L CB -0.871 41.356 42.059 0.281 0.000 0.901 174 L HN 0.214 nan 8.230 nan 0.000 0.433 175 E N -1.946 118.407 120.200 0.256 0.000 2.437 175 E HA -0.113 4.242 4.350 0.008 0.000 0.189 175 E C -0.172 176.616 176.600 0.314 0.000 1.054 175 E CA -0.510 56.032 56.400 0.236 0.000 0.874 175 E CB 0.039 29.829 29.700 0.150 0.000 1.011 175 E HN 0.250 nan 8.360 nan 0.000 0.474 176 W N 2.785 124.178 121.300 0.156 0.000 2.443 176 W HA -0.072 4.592 4.660 0.007 0.000 0.335 176 W C -0.491 176.216 176.519 0.313 0.000 1.382 176 W CA -0.138 57.300 57.345 0.156 0.000 1.305 176 W CB 0.123 29.589 29.460 0.010 0.000 1.283 176 W HN -0.239 nan 8.180 nan 0.000 0.567 177 K N 5.752 126.278 120.400 0.210 0.000 2.572 177 K HA 0.133 4.458 4.320 0.008 0.000 0.244 177 K C -0.823 175.796 176.600 0.032 0.000 0.965 177 K CA -0.565 55.762 56.287 0.067 0.000 0.943 177 K CB 1.483 34.035 32.500 0.086 0.000 1.154 177 K HN 0.424 nan 8.250 nan 0.000 0.447 178 E N 4.988 125.118 120.200 -0.117 0.000 2.113 178 E HA 0.248 4.603 4.350 0.008 0.000 0.273 178 E C -2.390 174.275 176.600 0.108 0.000 0.924 178 E CA -2.466 53.931 56.400 -0.005 0.000 0.764 178 E CB 1.044 30.658 29.700 -0.143 0.000 1.104 178 E HN 0.182 nan 8.360 nan 0.000 0.406 179 P HA 0.151 nan 4.420 nan 0.000 0.271 179 P C -2.595 174.696 177.300 -0.016 0.000 1.218 179 P CA -1.462 61.675 63.100 0.062 0.000 0.780 179 P CB 0.429 32.184 31.700 0.092 0.000 0.901 180 P HA 0.095 nan 4.420 nan 0.000 0.275 180 P C -0.267 177.063 177.300 0.050 0.000 1.228 180 P CA -0.101 62.992 63.100 -0.011 0.000 0.786 180 P CB 0.500 32.058 31.700 -0.236 0.000 0.927 181 S N 2.902 118.695 115.700 0.156 0.000 2.422 181 S HA 0.313 4.788 4.470 0.008 0.000 0.283 181 S C 0.387 175.110 174.600 0.205 0.000 1.163 181 S CA -0.349 57.944 58.200 0.155 0.000 1.054 181 S CB -0.419 62.874 63.200 0.155 0.000 0.967 181 S HN 0.277 nan 8.310 nan 0.000 0.499 182 M N 3.362 123.024 119.600 0.103 0.000 2.342 182 M HA 0.537 5.021 4.480 0.008 0.000 0.332 182 M C -0.014 176.356 176.300 0.117 0.000 1.166 182 M CA -0.381 54.970 55.300 0.085 0.000 1.086 182 M CB 0.854 33.454 32.600 -0.000 0.000 1.541 182 M HN 0.386 nan 8.290 nan 0.000 0.462 183 R N 1.795 122.377 120.500 0.136 0.000 2.523 183 R HA 0.545 4.890 4.340 0.008 0.000 0.278 183 R C -2.170 174.194 176.300 0.105 0.000 1.150 183 R CA -0.454 55.725 56.100 0.133 0.000 0.987 183 R CB 1.040 31.468 30.300 0.213 0.000 1.232 183 R HN 0.582 nan 8.270 nan 0.000 0.424 184 L N 2.283 123.546 121.223 0.068 0.000 2.318 184 L HA 0.808 5.153 4.340 0.008 0.000 0.277 184 L C -0.663 176.240 176.870 0.054 0.000 1.008 184 L CA -0.004 54.873 54.840 0.061 0.000 0.846 184 L CB 0.947 43.032 42.059 0.045 0.000 1.220 184 L HN 0.676 nan 8.230 nan 0.000 0.423 185 K N 3.494 123.933 120.400 0.065 0.000 2.221 185 K HA 1.002 5.327 4.320 0.008 0.000 0.243 185 K C -0.772 175.846 176.600 0.029 0.000 0.968 185 K CA -0.231 56.084 56.287 0.047 0.000 0.846 185 K CB 1.725 34.264 32.500 0.065 0.000 1.141 185 K HN 0.962 nan 8.250 nan 0.000 0.434 186 A N -0.224 122.602 122.820 0.011 0.000 2.374 186 A HA 0.976 5.301 4.320 0.008 0.000 0.317 186 A C -0.024 177.562 177.584 0.005 0.000 1.094 186 A CA -0.144 51.890 52.037 -0.005 0.000 0.765 186 A CB 1.217 20.202 19.000 -0.024 0.000 1.268 186 A HN 1.851 nan 8.150 nan 0.000 0.438 187 R N 2.288 122.787 120.500 -0.003 0.000 2.626 187 R HA 0.837 5.181 4.340 0.008 0.000 0.274 187 R C -3.413 172.884 176.300 -0.005 0.000 1.031 187 R CA -1.529 54.573 56.100 0.003 0.000 0.898 187 R CB 0.405 30.711 30.300 0.010 0.000 1.222 187 R HN 0.727 nan 8.270 nan 0.000 0.455 188 P HA 0.317 nan 4.420 nan 0.000 0.269 188 P C 0.167 177.464 177.300 -0.006 0.000 1.209 188 P CA 0.919 64.018 63.100 -0.002 0.000 0.776 188 P CB 1.648 33.351 31.700 0.005 0.000 0.876 189 S N 0.645 116.339 115.700 -0.010 0.000 3.066 189 S HA 0.472 4.947 4.470 0.008 0.000 0.235 189 S C 1.220 175.815 174.600 -0.007 0.000 0.995 189 S CA 0.983 59.177 58.200 -0.011 0.000 0.835 189 S CB -0.547 62.640 63.200 -0.021 0.000 0.814 189 S HN 0.702 nan 8.310 nan 0.000 0.594 190 S N 1.133 116.828 115.700 -0.008 0.000 2.677 190 S HA 0.782 5.257 4.470 0.008 0.000 0.304 190 S C -3.049 171.550 174.600 -0.002 0.000 1.108 190 S CA -1.927 56.270 58.200 -0.005 0.000 0.944 190 S CB 0.330 63.526 63.200 -0.007 0.000 1.127 190 S HN 0.059 nan 8.310 nan 0.000 0.511 191 P HA 0.331 nan 4.420 nan 0.000 0.259 191 P C 0.585 177.886 177.300 0.002 0.000 1.211 191 P CA 1.700 64.801 63.100 0.002 0.000 0.810 191 P CB -0.005 31.696 31.700 0.002 0.000 0.815 192 G N 0.982 109.784 108.800 0.003 0.000 2.291 192 G HA2 0.086 4.051 3.960 0.008 0.000 0.271 192 G HA3 0.086 4.051 3.960 0.008 0.000 0.271 192 G C -0.217 174.683 174.900 -0.000 0.000 1.099 192 G CA -0.304 44.798 45.100 0.004 0.000 0.919 192 G HN 0.665 nan 8.290 nan 0.000 0.496 193 F N -1.853 118.095 119.950 -0.004 0.000 2.654 193 F HA 1.012 5.543 4.527 0.008 0.000 0.314 193 F C 0.099 175.888 175.800 -0.018 0.000 1.116 193 F CA -0.134 57.858 58.000 -0.013 0.000 1.017 193 F CB 1.098 40.088 39.000 -0.017 0.000 1.285 193 F HN 1.785 nan 8.300 nan 0.000 0.448 194 S N 0.415 116.096 115.700 -0.032 0.000 2.546 194 S HA 1.076 5.551 4.470 0.008 0.000 0.274 194 S C -0.837 173.716 174.600 -0.079 0.000 1.121 194 S CA -0.241 57.935 58.200 -0.041 0.000 0.887 194 S CB 0.979 64.163 63.200 -0.026 0.000 1.094 194 S HN 2.598 nan 8.310 nan 0.000 0.474 195 V N 2.255 122.124 119.914 -0.076 0.000 2.604 195 V HA 0.884 5.008 4.120 0.008 0.000 0.305 195 V C -0.695 175.338 176.094 -0.102 0.000 1.043 195 V CA -1.072 61.163 62.300 -0.109 0.000 0.888 195 V CB 1.485 33.261 31.823 -0.078 0.000 0.995 195 V HN 0.808 nan 8.190 nan 0.000 0.429 196 L N 3.564 124.692 121.223 -0.158 0.000 2.295 196 L HA 0.663 5.007 4.340 0.008 0.000 0.285 196 L C 0.156 177.029 176.870 0.005 0.000 1.035 196 L CA -0.369 54.417 54.840 -0.089 0.000 0.806 196 L CB 1.797 43.766 42.059 -0.151 0.000 1.214 196 L HN 0.730 nan 8.230 nan 0.000 0.426 197 T N 1.778 116.373 114.554 0.068 0.000 2.786 197 T HA 0.207 4.561 4.350 0.008 0.000 0.283 197 T C -0.802 173.973 174.700 0.126 0.000 0.992 197 T CA -0.322 61.842 62.100 0.107 0.000 0.954 197 T CB 1.135 70.048 68.868 0.075 0.000 0.934 197 T HN 0.569 nan 8.240 nan 0.000 0.440 198 c N 4.254 122.936 118.600 0.136 0.000 2.255 198 c HA 0.703 5.278 4.570 0.008 0.000 0.326 198 c C 0.253 174.320 174.090 -0.039 0.000 1.258 198 c CA -0.266 56.077 56.329 0.023 0.000 1.676 198 c CB -1.125 41.310 42.510 -0.126 0.000 2.314 198 c HN 0.890 nan 8.230 nan 0.000 0.509 199 S N 3.698 119.379 115.700 -0.031 0.000 2.472 199 S HA 0.797 5.272 4.470 0.008 0.000 0.303 199 S C -0.371 174.103 174.600 -0.210 0.000 1.099 199 S CA -0.449 57.651 58.200 -0.168 0.000 1.077 199 S CB 1.638 64.782 63.200 -0.094 0.000 1.031 199 S HN 1.048 nan 8.310 nan 0.000 0.487 200 A N 2.960 125.517 122.820 -0.437 0.000 2.267 200 A HA 0.743 5.068 4.320 0.008 0.000 0.315 200 A C -0.985 176.455 177.584 -0.239 0.000 1.297 200 A CA -0.498 51.382 52.037 -0.261 0.000 0.865 200 A CB -0.091 18.687 19.000 -0.371 0.000 1.165 200 A HN 0.652 nan 8.150 nan 0.000 0.513 201 F N 1.628 121.632 119.950 0.090 0.000 2.420 201 F HA 0.415 4.946 4.527 0.008 0.000 0.342 201 F C 1.188 177.116 175.800 0.213 0.000 1.113 201 F CA 0.075 58.197 58.000 0.204 0.000 1.059 201 F CB 1.733 40.837 39.000 0.174 0.000 1.128 201 F HN 0.645 nan 8.300 nan 0.000 0.475 202 S N 2.821 118.720 115.700 0.330 0.000 3.386 202 S HA -0.221 4.254 4.470 0.008 0.000 0.403 202 S C -0.632 174.058 174.600 0.150 0.000 0.893 202 S CA 0.407 58.715 58.200 0.180 0.000 1.336 202 S CB -1.853 61.471 63.200 0.208 0.000 0.925 202 S HN 0.593 nan 8.310 nan 0.000 0.589 203 F N -0.463 119.492 119.950 0.009 0.000 2.579 203 F HA 0.911 5.442 4.527 0.008 0.000 0.324 203 F C -0.679 175.119 175.800 -0.004 0.000 1.058 203 F CA -1.578 56.334 58.000 -0.147 0.000 0.944 203 F CB 1.107 39.824 39.000 -0.472 0.000 1.245 203 F HN 0.130 nan 8.300 nan 0.000 0.477 204 Y N 2.460 122.726 120.300 -0.056 0.000 2.482 204 Y HA 0.527 5.081 4.550 0.007 0.000 0.334 204 Y C -2.908 173.050 175.900 0.097 0.000 1.091 204 Y CA -2.250 55.775 58.100 -0.125 0.000 1.027 204 Y CB 2.633 40.534 38.460 -0.931 0.000 1.306 204 Y HN 0.529 nan 8.280 nan 0.000 0.446 205 P HA 0.224 nan 4.420 nan 0.000 0.277 205 P C -2.461 174.716 177.300 -0.205 0.000 1.271 205 P CA -1.314 61.249 63.100 -0.894 0.000 0.795 205 P CB 0.807 32.120 31.700 -0.645 0.000 1.101 206 P HA -0.069 nan 4.420 nan 0.000 0.225 206 P C 0.041 177.326 177.300 -0.026 0.000 1.148 206 P CA 1.108 63.926 63.100 -0.470 0.000 0.779 206 P CB -0.029 30.927 31.700 -1.241 0.000 0.780 207 E N 0.725 120.872 120.200 -0.087 0.000 2.383 207 E HA 0.279 4.634 4.350 0.008 0.000 0.257 207 E C -0.048 176.546 176.600 -0.009 0.000 1.079 207 E CA 0.422 56.780 56.400 -0.071 0.000 0.934 207 E CB -0.362 29.265 29.700 -0.123 0.000 0.978 207 E HN 0.169 nan 8.360 nan 0.000 0.462 208 L N 1.676 122.868 121.223 -0.052 0.000 2.549 208 L HA 0.595 4.940 4.340 0.008 0.000 0.259 208 L C -1.405 175.377 176.870 -0.148 0.000 0.934 208 L CA -0.308 54.445 54.840 -0.144 0.000 0.865 208 L CB 1.442 43.232 42.059 -0.448 0.000 1.352 208 L HN 0.473 nan 8.230 nan 0.000 0.410 209 Q N 4.500 124.210 119.800 -0.149 0.000 2.340 209 Q HA 0.763 5.108 4.340 0.008 0.000 0.268 209 Q C -1.816 174.087 176.000 -0.162 0.000 1.031 209 Q CA -0.433 55.294 55.803 -0.127 0.000 0.804 209 Q CB 2.339 31.022 28.738 -0.093 0.000 1.286 209 Q HN 0.714 nan 8.270 nan 0.000 0.448 210 L N 2.340 123.467 121.223 -0.161 0.000 2.346 210 L HA 0.865 5.209 4.340 0.008 0.000 0.274 210 L C 0.025 176.765 176.870 -0.218 0.000 1.007 210 L CA -1.036 53.667 54.840 -0.228 0.000 0.818 210 L CB 2.051 43.957 42.059 -0.254 0.000 1.284 210 L HN 0.976 nan 8.230 nan 0.000 0.424 211 R N 1.935 122.240 120.500 -0.325 0.000 2.739 211 R HA 0.671 5.016 4.340 0.008 0.000 0.271 211 R C -1.816 174.254 176.300 -0.383 0.000 1.010 211 R CA -0.875 55.095 56.100 -0.217 0.000 0.897 211 R CB 1.717 31.973 30.300 -0.074 0.000 1.236 211 R HN 0.184 nan 8.270 nan 0.000 0.466 212 F N 0.956 120.915 119.950 0.015 0.000 2.522 212 F HA 0.572 5.104 4.527 0.008 0.000 0.324 212 F C -0.178 175.667 175.800 0.074 0.000 1.077 212 F CA -1.018 57.013 58.000 0.052 0.000 0.944 212 F CB 1.958 40.995 39.000 0.061 0.000 1.175 212 F HN 0.102 nan 8.300 nan 0.000 0.468 213 L N 2.544 123.935 121.223 0.280 0.000 2.376 213 L HA 0.698 5.043 4.340 0.008 0.000 0.275 213 L C 0.015 176.978 176.870 0.155 0.000 0.987 213 L CA -0.941 54.002 54.840 0.171 0.000 0.828 213 L CB 1.655 43.762 42.059 0.081 0.000 1.249 213 L HN 0.723 nan 8.230 nan 0.000 0.409 214 R N 1.846 122.382 120.500 0.060 0.000 2.205 214 R HA 0.495 4.840 4.340 0.008 0.000 0.342 214 R C 0.746 176.946 176.300 -0.167 0.000 1.058 214 R CA 0.359 56.330 56.100 -0.215 0.000 0.904 214 R CB -0.443 29.730 30.300 -0.211 0.000 1.089 214 R HN 0.931 nan 8.270 nan 0.000 0.471 215 N N 0.556 119.147 118.700 -0.182 0.000 2.678 215 N HA 0.092 4.837 4.740 0.008 0.000 0.268 215 N C 1.841 177.323 175.510 -0.048 0.000 1.010 215 N CA 1.959 54.950 53.050 -0.098 0.000 0.784 215 N CB -1.619 36.804 38.487 -0.105 0.000 0.905 215 N HN 2.511 nan 8.380 nan 0.000 0.552 216 G N -3.108 105.678 108.800 -0.023 0.000 2.812 216 G HA2 0.217 4.182 3.960 0.008 0.000 0.219 216 G HA3 0.217 4.182 3.960 0.008 0.000 0.219 216 G C 1.077 175.978 174.900 0.002 0.000 1.275 216 G CA 1.765 46.861 45.100 -0.006 0.000 0.769 216 G HN 2.253 nan 8.290 nan 0.000 0.527 217 L N 1.135 122.356 121.223 -0.004 0.000 2.417 217 L HA 0.913 5.258 4.340 0.008 0.000 0.268 217 L C 1.389 178.277 176.870 0.030 0.000 1.158 217 L CA 0.306 55.151 54.840 0.008 0.000 0.819 217 L CB -0.144 41.915 42.059 -0.000 0.000 1.112 217 L HN 2.260 nan 8.230 nan 0.000 0.458 218 A N 1.936 124.780 122.820 0.039 0.000 2.547 218 A HA 0.542 4.866 4.320 0.008 0.000 0.233 218 A C 1.193 178.832 177.584 0.091 0.000 1.067 218 A CA 0.683 52.759 52.037 0.065 0.000 0.763 218 A CB -0.046 18.983 19.000 0.049 0.000 1.007 218 A HN 2.622 nan 8.150 nan 0.000 0.506 219 A N 0.829 123.733 122.820 0.140 0.000 2.653 219 A HA 0.587 4.911 4.320 0.008 0.000 0.248 219 A C 1.189 178.856 177.584 0.138 0.000 1.211 219 A CA 1.012 53.145 52.037 0.160 0.000 0.991 219 A CB -0.614 18.544 19.000 0.264 0.000 1.252 219 A HN 2.915 nan 8.150 nan 0.000 0.593 220 G N 0.003 108.885 108.800 0.137 0.000 2.814 220 G HA2 0.131 4.096 3.960 0.008 0.000 0.677 220 G HA3 0.131 4.096 3.960 0.008 0.000 0.677 220 G C 0.085 175.104 174.900 0.198 0.000 1.429 220 G CA -0.070 45.101 45.100 0.118 0.000 0.868 220 G HN 1.670 nan 8.290 nan 0.000 0.553 221 T N -0.566 114.077 114.554 0.149 0.000 2.904 221 T HA 0.698 5.052 4.350 0.008 0.000 0.290 221 T C 1.297 176.100 174.700 0.172 0.000 1.018 221 T CA 0.721 62.936 62.100 0.191 0.000 1.075 221 T CB 1.619 70.541 68.868 0.090 0.000 0.986 221 T HN 2.031 nan 8.240 nan 0.000 0.523 222 G N 0.203 109.154 108.800 0.252 0.000 2.574 222 G HA2 0.567 4.532 3.960 0.008 0.000 0.248 222 G HA3 0.567 4.532 3.960 0.008 0.000 0.248 222 G C -0.069 174.873 174.900 0.070 0.000 1.422 222 G CA -0.379 44.781 45.100 0.101 0.000 1.051 222 G HN 1.161 nan 8.290 nan 0.000 0.560 223 Q N -0.723 119.099 119.800 0.037 0.000 2.294 223 Q HA 0.580 4.925 4.340 0.008 0.000 0.257 223 Q C 0.530 176.556 176.000 0.042 0.000 0.955 223 Q CA -0.198 55.622 55.803 0.029 0.000 0.936 223 Q CB 0.628 29.372 28.738 0.010 0.000 1.188 223 Q HN 1.197 nan 8.270 nan 0.000 0.420 224 G N 1.016 109.837 108.800 0.035 0.000 2.588 224 G HA2 0.569 4.533 3.960 0.008 0.000 0.281 224 G HA3 0.569 4.533 3.960 0.008 0.000 0.281 224 G C -0.662 174.258 174.900 0.034 0.000 1.236 224 G CA -0.078 45.040 45.100 0.031 0.000 0.969 224 G HN 0.711 nan 8.290 nan 0.000 0.504 225 D N -1.774 118.647 120.400 0.036 0.000 2.711 225 D HA 0.427 5.072 4.640 0.008 0.000 0.204 225 D C -1.053 175.292 176.300 0.074 0.000 1.257 225 D CA 0.030 54.063 54.000 0.055 0.000 0.808 225 D CB 0.989 41.828 40.800 0.064 0.000 1.780 225 D HN 0.467 nan 8.370 nan 0.000 0.537 226 F N -0.175 119.829 119.950 0.091 0.000 2.577 226 F HA 0.956 5.487 4.527 0.008 0.000 0.318 226 F C 0.424 176.322 175.800 0.164 0.000 1.065 226 F CA -0.348 57.731 58.000 0.132 0.000 0.929 226 F CB 2.330 41.384 39.000 0.090 0.000 1.237 226 F HN 0.475 nan 8.300 nan 0.000 0.468 227 G N 1.708 110.650 108.800 0.238 0.000 2.616 227 G HA2 0.668 4.633 3.960 0.008 0.000 0.294 227 G HA3 0.668 4.633 3.960 0.008 0.000 0.294 227 G C -3.726 171.333 174.900 0.266 0.000 1.489 227 G CA -1.110 44.126 45.100 0.228 0.000 0.836 227 G HN 0.645 nan 8.290 nan 0.000 0.527 228 P HA 0.386 nan 4.420 nan 0.000 0.281 228 P C -0.770 176.448 177.300 -0.137 0.000 1.264 228 P CA -0.734 62.248 63.100 -0.196 0.000 0.824 228 P CB 1.601 33.176 31.700 -0.207 0.000 1.092 229 N N -0.806 117.768 118.700 -0.210 0.000 2.483 229 N HA 0.115 4.860 4.740 0.008 0.000 0.285 229 N C 1.314 176.774 175.510 -0.082 0.000 1.210 229 N CA -0.421 52.573 53.050 -0.094 0.000 0.931 229 N CB 0.789 39.250 38.487 -0.043 0.000 1.220 229 N HN 0.385 nan 8.380 nan 0.000 0.542 230 S N -0.616 115.061 115.700 -0.038 0.000 2.465 230 S HA -0.181 4.293 4.470 0.008 0.000 0.241 230 S C 0.772 175.352 174.600 -0.034 0.000 1.000 230 S CA 1.332 59.513 58.200 -0.031 0.000 0.964 230 S CB -0.294 62.894 63.200 -0.020 0.000 0.763 230 S HN 0.694 nan 8.310 nan 0.000 0.512 231 D N -0.496 119.890 120.400 -0.025 0.000 2.379 231 D HA 0.277 4.922 4.640 0.008 0.000 0.208 231 D C 1.416 177.720 176.300 0.006 0.000 1.065 231 D CA 0.620 54.614 54.000 -0.010 0.000 0.848 231 D CB -0.414 40.402 40.800 0.026 0.000 0.949 231 D HN 0.587 nan 8.370 nan 0.000 0.509 232 G N 0.386 109.161 108.800 -0.042 0.000 2.179 232 G HA2 -0.255 3.710 3.960 0.008 0.000 0.220 232 G HA3 -0.255 3.710 3.960 0.008 0.000 0.220 232 G C 0.446 175.285 174.900 -0.102 0.000 0.990 232 G CA 0.380 45.453 45.100 -0.045 0.000 0.646 232 G HN 0.793 nan 8.290 nan 0.000 0.517 233 S N -0.551 115.110 115.700 -0.065 0.000 2.661 233 S HA 0.846 5.321 4.470 0.008 0.000 0.265 233 S C -0.111 174.154 174.600 -0.558 0.000 1.225 233 S CA -0.339 57.796 58.200 -0.108 0.000 0.986 233 S CB 1.371 64.598 63.200 0.046 0.000 1.008 233 S HN 0.570 nan 8.310 nan 0.000 0.565 234 F N -0.955 118.750 119.950 -0.409 0.000 2.620 234 F HA 0.542 5.073 4.527 0.007 0.000 0.320 234 F C 0.038 175.400 175.800 -0.729 0.000 1.069 234 F CA -0.791 56.829 58.000 -0.634 0.000 0.953 234 F CB 2.014 40.494 39.000 -0.867 0.000 1.322 234 F HN 0.846 nan 8.300 nan 0.000 0.479 235 H N 0.491 119.450 119.070 -0.183 0.000 2.690 235 H HA 0.859 5.419 4.556 0.008 0.000 0.368 235 H C -1.587 173.848 175.328 0.179 0.000 1.150 235 H CA -0.554 55.492 56.048 -0.004 0.000 1.174 235 H CB 1.732 31.452 29.762 -0.071 0.000 1.684 235 H HN 0.846 nan 8.280 nan 0.000 0.538 236 A N 2.446 125.134 122.820 -0.220 0.000 2.594 236 A HA 0.671 4.995 4.320 0.008 0.000 0.295 236 A C -1.307 176.095 177.584 -0.302 0.000 1.071 236 A CA -0.164 51.824 52.037 -0.081 0.000 0.685 236 A CB 1.338 20.401 19.000 0.106 0.000 1.285 236 A HN 0.978 nan 8.150 nan 0.000 0.405 237 S N -0.172 115.457 115.700 -0.117 0.000 2.537 237 S HA 0.831 5.305 4.470 0.008 0.000 0.270 237 S C -0.759 173.836 174.600 -0.009 0.000 1.142 237 S CA -0.324 57.825 58.200 -0.085 0.000 0.870 237 S CB 1.564 64.746 63.200 -0.030 0.000 1.112 237 S HN 1.780 nan 8.310 nan 0.000 0.466 238 S N 0.910 116.628 115.700 0.029 0.000 2.538 238 S HA 0.830 5.305 4.470 0.008 0.000 0.288 238 S C -0.956 173.787 174.600 0.239 0.000 1.108 238 S CA -0.389 57.886 58.200 0.126 0.000 0.971 238 S CB 1.490 64.774 63.200 0.140 0.000 1.041 238 S HN 0.816 nan 8.310 nan 0.000 0.483 239 S N 2.435 118.225 115.700 0.151 0.000 2.566 239 S HA 0.860 5.335 4.470 0.008 0.000 0.298 239 S C -1.662 172.848 174.600 -0.151 0.000 1.083 239 S CA -0.609 57.615 58.200 0.039 0.000 0.978 239 S CB 1.581 64.784 63.200 0.005 0.000 1.073 239 S HN 0.726 nan 8.310 nan 0.000 0.491 240 L N 2.043 123.068 121.223 -0.330 0.000 2.543 240 L HA 0.493 4.837 4.340 0.008 0.000 0.265 240 L C -0.747 175.902 176.870 -0.368 0.000 0.945 240 L CA -0.001 54.564 54.840 -0.458 0.000 0.869 240 L CB 1.727 43.245 42.059 -0.903 0.000 1.294 240 L HN 0.669 nan 8.230 nan 0.000 0.405 241 T N 4.245 118.645 114.554 -0.256 0.000 2.851 241 T HA 0.630 4.984 4.350 0.008 0.000 0.298 241 T C -0.029 174.536 174.700 -0.226 0.000 0.977 241 T CA -0.065 61.919 62.100 -0.194 0.000 1.126 241 T CB 0.795 69.592 68.868 -0.118 0.000 0.916 241 T HN 0.692 nan 8.240 nan 0.000 0.529 242 V N -1.784 118.006 119.914 -0.206 0.000 3.130 242 V HA 0.976 5.100 4.120 0.008 0.000 0.310 242 V C -0.115 175.946 176.094 -0.054 0.000 1.158 242 V CA -1.685 60.505 62.300 -0.183 0.000 1.029 242 V CB 1.075 32.666 31.823 -0.387 0.000 1.057 242 V HN 0.924 nan 8.190 nan 0.000 0.436 243 K N 0.908 121.323 120.400 0.024 0.000 2.416 243 K HA 0.540 4.865 4.320 0.008 0.000 0.283 243 K C 0.421 177.050 176.600 0.049 0.000 1.037 243 K CA 0.427 56.739 56.287 0.042 0.000 0.995 243 K CB -0.311 32.228 32.500 0.066 0.000 0.938 243 K HN 1.094 nan 8.250 nan 0.000 0.475 244 S N 1.305 117.023 115.700 0.030 0.000 2.558 244 S HA 0.370 4.845 4.470 0.008 0.000 0.291 244 S C 1.859 176.489 174.600 0.050 0.000 1.306 244 S CA 0.640 58.859 58.200 0.032 0.000 1.056 244 S CB 0.384 63.597 63.200 0.022 0.000 0.836 244 S HN 1.856 nan 8.310 nan 0.000 0.504 245 G N 2.752 111.588 108.800 0.060 0.000 2.609 245 G HA2 -0.324 3.641 3.960 0.008 0.000 0.235 245 G HA3 -0.324 3.641 3.960 0.008 0.000 0.235 245 G C 0.249 175.213 174.900 0.106 0.000 1.177 245 G CA 0.428 45.574 45.100 0.076 0.000 0.707 245 G HN 0.746 nan 8.290 nan 0.000 0.513 246 D N 1.659 122.123 120.400 0.108 0.000 2.767 246 D HA 0.470 5.114 4.640 0.008 0.000 0.231 246 D C 1.475 177.918 176.300 0.238 0.000 1.105 246 D CA 0.347 54.431 54.000 0.141 0.000 1.024 246 D CB -0.047 40.826 40.800 0.122 0.000 1.123 246 D HN 0.535 nan 8.370 nan 0.000 0.470 247 E N -0.958 119.369 120.200 0.211 0.000 2.206 247 E HA 0.046 4.401 4.350 0.008 0.000 0.195 247 E C 1.099 177.819 176.600 0.201 0.000 0.935 247 E CA 0.417 56.945 56.400 0.213 0.000 0.875 247 E CB 0.028 29.764 29.700 0.061 0.000 0.841 247 E HN 0.420 nan 8.360 nan 0.000 0.477 248 H N -1.426 117.721 119.070 0.128 0.000 2.561 248 H HA -0.049 4.512 4.556 0.008 0.000 0.278 248 H C 1.888 177.244 175.328 0.047 0.000 1.014 248 H CA 1.447 57.547 56.048 0.087 0.000 1.211 248 H CB -0.150 29.642 29.762 0.051 0.000 1.365 248 H HN 0.478 nan 8.280 nan 0.000 0.594 249 H N -1.346 117.774 119.070 0.082 0.000 2.547 249 H HA 0.134 4.695 4.556 0.008 0.000 0.272 249 H C -0.102 175.092 175.328 -0.224 0.000 0.989 249 H CA 0.172 56.151 56.048 -0.114 0.000 1.214 249 H CB -0.553 29.057 29.762 -0.253 0.000 1.389 249 H HN 0.253 nan 8.280 nan 0.000 0.577 250 Y N -0.287 120.043 120.300 0.050 0.000 2.387 250 Y HA 0.470 5.025 4.550 0.008 0.000 0.336 250 Y C 0.583 176.526 175.900 0.072 0.000 1.067 250 Y CA -0.850 57.292 58.100 0.069 0.000 1.114 250 Y CB 1.577 40.079 38.460 0.071 0.000 1.208 250 Y HN 0.619 nan 8.280 nan 0.000 0.458 251 C N 0.586 120.037 119.300 0.251 0.000 2.994 251 C HA 0.819 5.283 4.460 0.008 0.000 0.304 251 C C -0.392 174.668 174.990 0.118 0.000 1.273 251 C CA -1.334 57.773 59.018 0.148 0.000 1.537 251 C CB 0.857 28.642 27.740 0.075 0.000 2.001 251 C HN 1.069 nan 8.230 nan 0.000 0.471 252 c N 3.493 122.089 118.600 -0.007 0.000 2.366 252 c HA 0.826 5.400 4.570 0.008 0.000 0.345 252 c C -0.466 173.519 174.090 -0.174 0.000 1.209 252 c CA -0.342 55.862 56.329 -0.208 0.000 2.050 252 c CB 0.047 42.401 42.510 -0.260 0.000 2.359 252 c HN 0.807 nan 8.230 nan 0.000 0.527 253 I N 5.555 125.979 120.570 -0.242 0.000 2.465 253 I HA 0.499 4.674 4.170 0.008 0.000 0.291 253 I C -0.158 175.844 176.117 -0.193 0.000 1.014 253 I CA -0.389 60.813 61.300 -0.163 0.000 1.093 253 I CB 1.338 39.271 38.000 -0.112 0.000 1.267 253 I HN 0.462 nan 8.210 nan 0.000 0.431 254 V N 5.586 125.410 119.914 -0.150 0.000 2.540 254 V HA 0.773 4.897 4.120 0.008 0.000 0.302 254 V C -0.165 175.860 176.094 -0.115 0.000 1.035 254 V CA -0.119 62.084 62.300 -0.162 0.000 0.873 254 V CB 1.757 33.473 31.823 -0.179 0.000 0.992 254 V HN 0.944 nan 8.190 nan 0.000 0.428 255 Q N 3.849 123.580 119.800 -0.115 0.000 2.325 255 Q HA 0.722 5.067 4.340 0.008 0.000 0.270 255 Q C -1.300 174.671 176.000 -0.048 0.000 1.020 255 Q CA -0.561 55.196 55.803 -0.076 0.000 0.785 255 Q CB 1.614 30.306 28.738 -0.078 0.000 1.259 255 Q HN 1.215 nan 8.270 nan 0.000 0.452 256 H N 0.502 119.487 119.070 -0.143 0.000 3.046 256 H HA 0.677 5.238 4.556 0.008 0.000 0.361 256 H C 0.770 176.047 175.328 -0.085 0.000 1.235 256 H CA 0.380 56.341 56.048 -0.145 0.000 1.146 256 H CB 2.078 31.720 29.762 -0.200 0.000 1.859 256 H HN 0.677 nan 8.280 nan 0.000 0.548 257 A N 2.246 124.683 122.820 -0.640 0.000 2.067 257 A HA 0.011 4.336 4.320 0.008 0.000 0.219 257 A C 2.180 179.688 177.584 -0.127 0.000 1.158 257 A CA 1.442 53.276 52.037 -0.337 0.000 0.661 257 A CB -0.977 17.808 19.000 -0.358 0.000 0.801 257 A HN 0.813 nan 8.150 nan 0.000 0.452 258 G N -0.729 108.096 108.800 0.043 0.000 2.509 258 G HA2 0.200 4.165 3.960 0.008 0.000 0.218 258 G HA3 0.200 4.165 3.960 0.008 0.000 0.218 258 G C 0.576 175.542 174.900 0.110 0.000 1.124 258 G CA 0.331 45.538 45.100 0.178 0.000 0.776 258 G HN 0.433 nan 8.290 nan 0.000 0.547 259 L N -0.870 120.402 121.223 0.081 0.000 2.334 259 L HA 0.600 4.945 4.340 0.008 0.000 0.272 259 L C 1.528 178.405 176.870 0.013 0.000 1.020 259 L CA -0.741 54.124 54.840 0.042 0.000 0.812 259 L CB 1.931 44.010 42.059 0.033 0.000 1.264 259 L HN -0.014 nan 8.230 nan 0.000 0.439 260 A N 1.074 123.900 122.820 0.010 0.000 1.930 260 A HA 0.257 4.581 4.320 0.008 0.000 0.215 260 A C 0.942 178.522 177.584 -0.007 0.000 1.176 260 A CA 1.565 53.603 52.037 0.001 0.000 0.632 260 A CB -0.230 18.773 19.000 0.005 0.000 0.819 260 A HN 0.776 nan 8.150 nan 0.000 0.445 261 Q N -0.535 119.260 119.800 -0.007 0.000 2.456 261 Q HA 0.623 4.967 4.340 0.008 0.000 0.283 261 Q C -3.115 172.875 176.000 -0.018 0.000 1.084 261 Q CA -2.074 53.722 55.803 -0.013 0.000 0.801 261 Q CB -0.112 28.620 28.738 -0.010 0.000 1.434 261 Q HN 0.225 nan 8.270 nan 0.000 0.419 262 P HA 0.358 nan 4.420 nan 0.000 0.266 262 P C -1.089 176.192 177.300 -0.031 0.000 1.193 262 P CA -0.131 62.948 63.100 -0.035 0.000 0.770 262 P CB 0.424 32.101 31.700 -0.038 0.000 0.836 263 L N 1.847 123.045 121.223 -0.041 0.000 2.386 263 L HA 0.673 5.018 4.340 0.008 0.000 0.271 263 L C 0.340 177.184 176.870 -0.043 0.000 0.993 263 L CA -0.508 54.311 54.840 -0.034 0.000 0.819 263 L CB 1.554 43.594 42.059 -0.030 0.000 1.294 263 L HN 0.322 nan 8.230 nan 0.000 0.414 264 R N 3.146 123.629 120.500 -0.029 0.000 2.410 264 R HA 0.780 5.124 4.340 0.008 0.000 0.288 264 R C -1.133 175.154 176.300 -0.021 0.000 1.051 264 R CA -0.347 55.738 56.100 -0.026 0.000 1.021 264 R CB 0.748 31.043 30.300 -0.009 0.000 1.032 264 R HN 0.490 nan 8.270 nan 0.000 0.481 265 V N 3.482 123.380 119.914 -0.025 0.000 2.444 265 V HA 0.366 4.491 4.120 0.008 0.000 0.294 265 V C -0.545 175.555 176.094 0.011 0.000 1.022 265 V CA -1.115 61.178 62.300 -0.012 0.000 0.850 265 V CB 1.586 33.390 31.823 -0.032 0.000 0.992 265 V HN 0.937 nan 8.190 nan 0.000 0.426 266 E N 3.089 123.304 120.200 0.024 0.000 2.277 266 E HA 0.660 5.014 4.350 0.008 0.000 0.274 266 E C 0.335 176.951 176.600 0.026 0.000 1.022 266 E CA -0.301 56.122 56.400 0.038 0.000 0.853 266 E CB 1.942 31.674 29.700 0.053 0.000 1.086 266 E HN 0.619 nan 8.360 nan 0.000 0.397 267 L N 0.000 121.221 121.223 -0.004 0.000 2.949 267 L HA 0.000 4.345 4.340 0.008 0.000 0.249 267 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 267 L CB 0.000 41.943 42.059 -0.194 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502