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 3cb8_1_A DATA FIRST_RESID 2 DATA SEQUENCE VIGRIHSFES CGTVDGPGIR FITFFQGCLM RCLYCHNRDT WDTHGGKEVT DATA SEQUENCE VEDLMKEVVT YRHFMNASGG GVTASGGEAI LQAEFVRDWF RACKKEGIHT DATA SEQUENCE CLDTNGFVRR YDPVIDELLE VTDLVMLDLK QMNDEIHQNL VGVSNHRTLE DATA SEQUENCE FAKYLANKNV KVWIRYVVVP GWSDDDDSAH RLGEFTRDMG NVEKIELLPY DATA SEQUENCE HELGKHKWVA MGEEYKLDGV KPPKKETMER VKGILEQYGH KVMF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.233 176.094 0.231 0.000 1.182 2 V CA 0.000 62.381 62.300 0.135 0.000 1.235 2 V CB 0.000 31.912 31.823 0.148 0.000 1.184 3 I N 2.829 123.502 120.570 0.171 0.000 2.428 3 I HA 0.828 4.995 4.170 -0.004 0.000 0.296 3 I C 0.701 176.814 176.117 -0.005 0.000 0.985 3 I CA 0.433 61.802 61.300 0.114 0.000 1.260 3 I CB 1.710 39.722 38.000 0.021 0.000 1.389 3 I HN 0.788 nan 8.210 nan 0.000 0.484 4 G N 6.600 115.206 108.800 -0.323 0.000 2.417 4 G HA2 0.544 4.502 3.960 -0.004 0.000 0.320 4 G HA3 0.544 4.502 3.960 -0.004 0.000 0.320 4 G C -0.843 173.751 174.900 -0.509 0.000 1.204 4 G CA -0.769 43.742 45.100 -0.981 0.000 0.923 4 G HN 0.565 nan 8.290 nan 0.000 0.466 5 R N 2.203 122.513 120.500 -0.317 0.000 2.246 5 R HA 0.430 4.767 4.340 -0.004 0.000 0.332 5 R C -0.046 176.153 176.300 -0.168 0.000 0.974 5 R CA -0.440 55.551 56.100 -0.181 0.000 0.837 5 R CB 1.391 31.640 30.300 -0.085 0.000 1.145 5 R HN 0.682 nan 8.270 nan 0.000 0.467 6 I N -1.870 118.566 120.570 -0.224 0.000 2.846 6 I HA 0.359 4.527 4.170 -0.004 0.000 0.307 6 I C 0.682 176.765 176.117 -0.057 0.000 1.053 6 I CA -0.869 60.299 61.300 -0.220 0.000 1.050 6 I CB 2.096 39.822 38.000 -0.456 0.000 1.239 6 I HN 0.551 nan 8.210 nan 0.000 0.439 7 H N 3.232 122.276 119.070 -0.043 0.000 2.329 7 H HA 0.224 4.778 4.556 -0.004 0.000 0.306 7 H C 0.747 176.067 175.328 -0.014 0.000 1.062 7 H CA 1.464 57.505 56.048 -0.011 0.000 1.364 7 H CB 0.344 30.123 29.762 0.028 0.000 1.409 7 H HN 0.894 nan 8.280 nan 0.000 0.519 8 S N -1.619 114.175 115.700 0.157 0.000 2.671 8 S HA 0.382 4.849 4.470 -0.004 0.000 0.270 8 S C -1.644 173.162 174.600 0.342 0.000 1.166 8 S CA -0.397 57.862 58.200 0.098 0.000 0.868 8 S CB 0.975 64.163 63.200 -0.020 0.000 1.190 8 S HN 0.553 nan 8.310 nan 0.000 0.494 9 F N -0.310 119.709 119.950 0.114 0.000 2.650 9 F HA 0.859 5.383 4.527 -0.004 0.000 0.310 9 F C -1.258 174.462 175.800 -0.132 0.000 1.112 9 F CA -0.693 57.283 58.000 -0.041 0.000 0.986 9 F CB 1.385 40.228 39.000 -0.261 0.000 1.285 9 F HN 0.807 nan 8.300 nan 0.000 0.440 10 E N 1.716 121.907 120.200 -0.014 0.000 2.092 10 E HA 0.361 4.709 4.350 -0.004 0.000 0.271 10 E C 0.574 176.989 176.600 -0.308 0.000 0.919 10 E CA -0.014 56.312 56.400 -0.123 0.000 0.760 10 E CB 1.605 31.345 29.700 0.066 0.000 1.106 10 E HN 0.760 nan 8.360 nan 0.000 0.408 11 S N 2.998 118.508 115.700 -0.317 0.000 2.420 11 S HA -0.183 4.285 4.470 -0.004 0.000 0.237 11 S C 0.867 175.237 174.600 -0.383 0.000 1.023 11 S CA 0.594 58.453 58.200 -0.569 0.000 0.991 11 S CB -0.964 62.014 63.200 -0.370 0.000 0.792 11 S HN 0.929 nan 8.310 nan 0.000 0.488 12 C N -0.505 118.718 119.300 -0.127 0.000 3.055 12 C HA 0.752 5.210 4.460 -0.004 0.000 0.368 12 C C 0.422 175.441 174.990 0.048 0.000 0.905 12 C CA -1.090 57.938 59.018 0.018 0.000 1.211 12 C CB -0.594 27.223 27.740 0.128 0.000 1.559 12 C HN 0.470 nan 8.230 nan 0.000 0.598 13 G N 1.839 110.668 108.800 0.049 0.000 2.537 13 G HA2 0.568 4.526 3.960 -0.004 0.000 0.273 13 G HA3 0.568 4.526 3.960 -0.004 0.000 0.273 13 G C 0.667 175.618 174.900 0.086 0.000 1.189 13 G CA 0.346 45.490 45.100 0.074 0.000 0.881 13 G HN 1.157 nan 8.290 nan 0.000 0.535 14 T N -2.628 111.979 114.554 0.089 0.000 3.010 14 T HA 0.133 4.480 4.350 -0.004 0.000 0.257 14 T C 1.028 175.795 174.700 0.112 0.000 1.020 14 T CA 0.686 62.841 62.100 0.093 0.000 0.938 14 T CB 0.272 69.186 68.868 0.078 0.000 1.049 14 T HN 1.020 nan 8.240 nan 0.000 0.522 15 V N -1.610 118.379 119.914 0.125 0.000 2.854 15 V HA 0.517 4.634 4.120 -0.004 0.000 0.366 15 V C -0.769 175.437 176.094 0.186 0.000 1.322 15 V CA -0.693 61.699 62.300 0.154 0.000 1.243 15 V CB -0.162 31.743 31.823 0.136 0.000 1.337 15 V HN 0.153 nan 8.190 nan 0.000 0.585 16 D N 1.559 122.063 120.400 0.174 0.000 2.895 16 D HA 0.529 5.166 4.640 -0.004 0.000 0.350 16 D C 0.803 177.190 176.300 0.145 0.000 1.389 16 D CA 0.811 54.918 54.000 0.178 0.000 0.812 16 D CB 1.409 42.301 40.800 0.153 0.000 1.164 16 D HN 0.868 nan 8.370 nan 0.000 0.455 17 G N 1.498 110.403 108.800 0.175 0.000 2.434 17 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.671 17 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.671 17 G C -2.869 172.085 174.900 0.089 0.000 1.280 17 G CA -1.278 43.861 45.100 0.065 0.000 0.975 17 G HN -0.069 nan 8.290 nan 0.000 0.510 18 P HA 0.344 nan 4.420 nan 0.000 0.259 18 P C 1.219 178.532 177.300 0.021 0.000 1.163 18 P CA 2.291 65.408 63.100 0.029 0.000 0.760 18 P CB 0.274 31.893 31.700 -0.135 0.000 0.762 19 G N 3.133 111.967 108.800 0.057 0.000 2.581 19 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.291 19 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.291 19 G C -0.450 174.489 174.900 0.065 0.000 1.277 19 G CA -0.388 44.741 45.100 0.048 0.000 0.959 19 G HN 0.527 nan 8.290 nan 0.000 0.554 20 I N 1.920 122.529 120.570 0.065 0.000 2.331 20 I HA 0.562 4.730 4.170 -0.004 0.000 0.292 20 I C 0.900 177.072 176.117 0.091 0.000 0.998 20 I CA -0.005 61.345 61.300 0.084 0.000 1.267 20 I CB 1.436 39.492 38.000 0.094 0.000 1.386 20 I HN 0.560 nan 8.210 nan 0.000 0.476 21 R N 5.000 125.560 120.500 0.100 0.000 2.837 21 R HA 0.467 4.804 4.340 -0.004 0.000 0.271 21 R C -1.198 175.193 176.300 0.153 0.000 0.993 21 R CA -0.897 55.277 56.100 0.123 0.000 0.931 21 R CB 1.865 32.226 30.300 0.103 0.000 1.206 21 R HN 0.392 nan 8.270 nan 0.000 0.474 22 F N 2.598 122.568 119.950 0.034 0.000 2.413 22 F HA 0.387 4.911 4.527 -0.005 0.000 0.359 22 F C -0.672 175.199 175.800 0.117 0.000 1.122 22 F CA -0.639 57.381 58.000 0.033 0.000 1.160 22 F CB 0.440 39.442 39.000 0.003 0.000 1.146 22 F HN 0.298 nan 8.300 nan 0.000 0.514 23 I N 5.052 125.599 120.570 -0.038 0.000 2.336 23 I HA 0.255 4.422 4.170 -0.004 0.000 0.292 23 I C 0.152 176.133 176.117 -0.226 0.000 0.991 23 I CA -0.321 60.923 61.300 -0.093 0.000 1.227 23 I CB 1.841 39.631 38.000 -0.350 0.000 1.366 23 I HN 0.491 nan 8.210 nan 0.000 0.466 24 T N 6.510 121.023 114.554 -0.069 0.000 2.770 24 T HA 0.565 4.913 4.350 -0.004 0.000 0.283 24 T C -0.810 173.739 174.700 -0.253 0.000 0.988 24 T CA -0.403 61.597 62.100 -0.167 0.000 0.957 24 T CB 0.127 68.790 68.868 -0.343 0.000 0.930 24 T HN 0.210 nan 8.240 nan 0.000 0.443 25 F N 5.669 125.649 119.950 0.049 0.000 2.335 25 F HA 0.469 4.994 4.527 -0.004 0.000 0.365 25 F C 0.137 175.967 175.800 0.050 0.000 1.122 25 F CA -1.056 57.021 58.000 0.129 0.000 1.151 25 F CB 0.202 39.277 39.000 0.126 0.000 1.282 25 F HN 0.489 nan 8.300 nan 0.000 0.513 26 F N 1.750 121.809 119.950 0.181 0.000 2.450 26 F HA 0.177 4.701 4.527 -0.004 0.000 0.339 26 F C 0.890 176.760 175.800 0.118 0.000 1.146 26 F CA -0.339 57.713 58.000 0.087 0.000 1.267 26 F CB 0.447 39.459 39.000 0.021 0.000 1.178 26 F HN 0.326 nan 8.300 nan 0.000 0.585 27 Q N 1.413 121.352 119.800 0.231 0.000 2.288 27 Q HA 0.486 4.824 4.340 -0.004 0.000 0.254 27 Q C 0.196 176.288 176.000 0.154 0.000 0.932 27 Q CA 0.148 56.058 55.803 0.178 0.000 0.902 27 Q CB 1.365 30.174 28.738 0.117 0.000 1.203 27 Q HN 0.924 nan 8.270 nan 0.000 0.415 28 G N 0.631 109.516 108.800 0.141 0.000 2.907 28 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.686 28 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.686 28 G C -0.967 173.975 174.900 0.070 0.000 1.115 28 G CA -0.514 44.649 45.100 0.105 0.000 0.760 28 G HN 0.802 nan 8.290 nan 0.000 0.620 29 C N 3.506 122.806 119.300 0.000 0.000 3.006 29 C HA 0.638 5.096 4.460 -0.004 0.000 0.359 29 C C 1.445 176.283 174.990 -0.254 0.000 1.103 29 C CA -0.538 58.411 59.018 -0.115 0.000 1.286 29 C CB 0.670 28.323 27.740 -0.145 0.000 1.694 29 C HN 0.936 nan 8.230 nan 0.000 0.511 30 L N 3.483 124.555 121.223 -0.253 0.000 2.375 30 L HA 0.155 4.492 4.340 -0.004 0.000 0.215 30 L C 1.277 177.845 176.870 -0.504 0.000 1.108 30 L CA 0.691 55.341 54.840 -0.316 0.000 0.830 30 L CB -0.362 41.568 42.059 -0.214 0.000 0.959 30 L HN 0.644 nan 8.230 nan 0.000 0.457 31 M N -0.083 119.186 119.600 -0.553 0.000 2.114 31 M HA 0.207 4.684 4.480 -0.004 0.000 0.293 31 M C 0.226 176.006 176.300 -0.867 0.000 1.201 31 M CA 0.112 55.047 55.300 -0.608 0.000 1.107 31 M CB 0.605 32.930 32.600 -0.458 0.000 1.405 31 M HN -0.060 nan 8.290 nan 0.000 0.486 32 R N 0.359 120.419 120.500 -0.734 0.000 2.648 32 R HA 0.260 4.598 4.340 -0.004 0.000 0.341 32 R C -1.283 174.807 176.300 -0.350 0.000 1.154 32 R CA -0.328 55.264 56.100 -0.846 0.000 1.228 32 R CB -0.306 29.637 30.300 -0.596 0.000 1.311 32 R HN 0.714 nan 8.270 nan 0.000 0.659 33 C N 1.248 120.331 119.300 -0.360 0.000 2.550 33 C HA -0.034 4.423 4.460 -0.004 0.000 0.406 33 C C 2.283 177.115 174.990 -0.263 0.000 1.366 33 C CA -0.372 58.347 59.018 -0.498 0.000 1.712 33 C CB -0.213 27.025 27.740 -0.837 0.000 2.613 33 C HN 0.456 nan 8.230 nan 0.000 0.608 34 L N 2.494 123.452 121.223 -0.441 0.000 2.291 34 L HA -0.040 4.298 4.340 -0.004 0.000 0.214 34 L C 1.943 178.680 176.870 -0.221 0.000 1.120 34 L CA 1.613 56.268 54.840 -0.308 0.000 0.799 34 L CB -0.924 40.806 42.059 -0.549 0.000 0.925 34 L HN 0.912 nan 8.230 nan 0.000 0.446 35 Y N -3.965 116.321 120.300 -0.024 0.000 2.457 35 Y HA 0.255 4.803 4.550 -0.004 0.000 0.263 35 Y C 1.363 177.433 175.900 0.284 0.000 1.164 35 Y CA -1.832 56.361 58.100 0.154 0.000 1.274 35 Y CB -1.771 36.744 38.460 0.091 0.000 1.097 35 Y HN -0.023 nan 8.280 nan 0.000 0.523 36 C N 5.482 124.917 119.300 0.225 0.000 2.106 36 C HA -0.153 4.304 4.460 -0.004 0.000 0.402 36 C C 1.988 177.221 174.990 0.405 0.000 1.548 36 C CA 0.900 60.099 59.018 0.302 0.000 1.432 36 C CB -1.379 26.625 27.740 0.440 0.000 2.584 36 C HN 0.842 nan 8.230 nan 0.000 0.604 37 H N 2.988 122.224 119.070 0.278 0.000 2.539 37 H HA 0.171 4.724 4.556 -0.004 0.000 0.267 37 H C 0.106 175.413 175.328 -0.035 0.000 0.982 37 H CA -0.034 56.113 56.048 0.164 0.000 1.146 37 H CB -0.007 29.892 29.762 0.228 0.000 1.382 37 H HN 0.659 nan 8.280 nan 0.000 0.577 38 N N 1.785 120.585 118.700 0.168 0.000 2.806 38 N HA 0.070 4.808 4.740 -0.004 0.000 0.315 38 N C 0.876 176.157 175.510 -0.383 0.000 1.738 38 N CA -0.147 52.812 53.050 -0.151 0.000 0.993 38 N CB 0.882 39.297 38.487 -0.119 0.000 1.324 38 N HN 0.342 nan 8.380 nan 0.000 0.493 39 R N 1.100 121.184 120.500 -0.692 0.000 2.127 39 R HA -0.114 4.224 4.340 -0.004 0.000 0.238 39 R C 0.283 175.879 176.300 -1.174 0.000 1.134 39 R CA 1.336 56.529 56.100 -1.512 0.000 0.975 39 R CB 0.153 29.146 30.300 -2.178 0.000 0.865 39 R HN 0.297 nan 8.270 nan 0.000 0.447 40 D N -1.408 118.589 120.400 -0.671 0.000 2.358 40 D HA -0.066 4.571 4.640 -0.004 0.000 0.241 40 D C 0.864 177.027 176.300 -0.227 0.000 1.094 40 D CA 0.514 54.285 54.000 -0.381 0.000 0.907 40 D CB 0.078 40.754 40.800 -0.207 0.000 0.893 40 D HN -0.036 nan 8.370 nan 0.000 0.528 41 T N -0.959 113.433 114.554 -0.271 0.000 3.014 41 T HA 0.045 4.392 4.350 -0.004 0.000 0.250 41 T C 0.859 175.667 174.700 0.181 0.000 1.060 41 T CA -0.208 61.853 62.100 -0.064 0.000 1.040 41 T CB -0.034 68.775 68.868 -0.099 0.000 0.971 41 T HN 0.133 nan 8.240 nan 0.000 0.497 42 W N 2.111 123.323 121.300 -0.145 0.000 2.354 42 W HA 0.141 4.798 4.660 -0.004 0.000 0.315 42 W C 0.971 177.441 176.519 -0.080 0.000 1.206 42 W CA -0.249 57.019 57.345 -0.128 0.000 1.290 42 W CB -1.372 27.972 29.460 -0.193 0.000 1.152 42 W HN 0.172 nan 8.180 nan 0.000 0.489 43 D N 0.057 120.560 120.400 0.172 0.000 2.533 43 D HA -0.058 4.580 4.640 -0.004 0.000 0.236 43 D C 1.324 177.690 176.300 0.111 0.000 1.137 43 D CA 0.796 54.850 54.000 0.090 0.000 0.867 43 D CB 1.144 41.968 40.800 0.041 0.000 1.170 43 D HN -0.142 nan 8.370 nan 0.000 0.474 44 T N 3.380 118.007 114.554 0.121 0.000 2.821 44 T HA -0.102 4.246 4.350 -0.004 0.000 0.267 44 T C 0.636 175.496 174.700 0.267 0.000 1.046 44 T CA 0.921 63.135 62.100 0.190 0.000 1.139 44 T CB -0.215 68.796 68.868 0.237 0.000 0.871 44 T HN 0.474 nan 8.240 nan 0.000 0.454 45 H N 0.043 119.119 119.070 0.010 0.000 2.482 45 H HA 0.529 5.082 4.556 -0.004 0.000 0.344 45 H C 0.835 176.163 175.328 0.000 0.000 1.151 45 H CA -0.424 55.624 56.048 0.000 0.000 1.300 45 H CB 1.131 30.891 29.762 -0.004 0.000 1.494 45 H HN 0.448 nan 8.280 nan 0.000 0.542 46 G N -0.302 108.558 108.800 0.100 0.000 2.541 46 G HA2 0.280 4.237 3.960 -0.004 0.000 0.686 46 G HA3 0.280 4.237 3.960 -0.004 0.000 0.686 46 G C -0.170 174.736 174.900 0.009 0.000 1.286 46 G CA -0.325 44.801 45.100 0.043 0.000 0.894 46 G HN 1.202 nan 8.290 nan 0.000 0.575 47 G N -1.376 107.409 108.800 -0.025 0.000 2.825 47 G HA2 0.518 4.475 3.960 -0.004 0.000 0.686 47 G HA3 0.518 4.475 3.960 -0.004 0.000 0.686 47 G C 0.238 175.097 174.900 -0.069 0.000 1.362 47 G CA 0.963 46.027 45.100 -0.059 0.000 0.975 47 G HN 2.555 nan 8.290 nan 0.000 0.594 48 K N 1.833 122.180 120.400 -0.087 0.000 2.355 48 K HA 0.575 4.892 4.320 -0.004 0.000 0.270 48 K C 0.716 177.255 176.600 -0.101 0.000 1.003 48 K CA 0.849 57.089 56.287 -0.080 0.000 0.957 48 K CB 0.390 32.849 32.500 -0.068 0.000 0.939 48 K HN 0.866 nan 8.250 nan 0.000 0.482 49 E N -0.176 119.973 120.200 -0.086 0.000 2.318 49 E HA 0.584 4.932 4.350 -0.004 0.000 0.265 49 E C -0.666 175.877 176.600 -0.095 0.000 1.069 49 E CA -0.732 55.607 56.400 -0.102 0.000 0.893 49 E CB 1.740 31.399 29.700 -0.069 0.000 1.076 49 E HN 0.376 nan 8.360 nan 0.000 0.414 50 V N 0.761 120.607 119.914 -0.114 0.000 3.264 50 V HA 0.393 4.511 4.120 -0.004 0.000 0.294 50 V C -1.262 174.884 176.094 0.087 0.000 1.429 50 V CA -0.416 61.856 62.300 -0.047 0.000 1.053 50 V CB 2.477 34.243 31.823 -0.094 0.000 1.128 50 V HN 0.931 nan 8.190 nan 0.000 0.452 51 T N 0.349 114.995 114.554 0.154 0.000 2.932 51 T HA 0.568 4.915 4.350 -0.004 0.000 0.289 51 T C 0.811 175.631 174.700 0.201 0.000 1.039 51 T CA 0.062 62.308 62.100 0.242 0.000 1.024 51 T CB 1.543 70.480 68.868 0.114 0.000 1.090 51 T HN 0.686 nan 8.240 nan 0.000 0.496 52 V N 1.458 121.420 119.914 0.079 0.000 2.490 52 V HA -0.042 4.075 4.120 -0.004 0.000 0.250 52 V C 3.354 179.474 176.094 0.043 0.000 1.061 52 V CA 2.571 64.858 62.300 -0.021 0.000 1.064 52 V CB -1.756 30.003 31.823 -0.106 0.000 0.670 52 V HN 1.085 nan 8.190 nan 0.000 0.461 53 E N 0.326 120.548 120.200 0.038 0.000 2.085 53 E HA -0.334 4.014 4.350 -0.004 0.000 0.194 53 E C 1.816 178.434 176.600 0.030 0.000 0.994 53 E CA 1.813 58.233 56.400 0.032 0.000 0.801 53 E CB -0.669 29.048 29.700 0.029 0.000 0.743 53 E HN 0.721 nan 8.360 nan 0.000 0.453 54 D N 0.201 120.620 120.400 0.032 0.000 2.097 54 D HA -0.055 4.582 4.640 -0.004 0.000 0.197 54 D C 2.175 178.468 176.300 -0.012 0.000 0.984 54 D CA 0.876 54.887 54.000 0.019 0.000 0.826 54 D CB -0.331 40.482 40.800 0.023 0.000 0.973 54 D HN 0.389 nan 8.370 nan 0.000 0.460 55 L N 0.261 121.463 121.223 -0.035 0.000 1.989 55 L HA -0.188 4.150 4.340 -0.004 0.000 0.211 55 L C 2.480 179.305 176.870 -0.075 0.000 1.071 55 L CA 0.905 55.674 54.840 -0.118 0.000 0.749 55 L CB -0.280 41.639 42.059 -0.234 0.000 0.890 55 L HN 0.059 nan 8.230 nan 0.000 0.431 56 M N 0.046 119.672 119.600 0.043 0.000 2.149 56 M HA -0.199 4.278 4.480 -0.004 0.000 0.261 56 M C 2.482 178.769 176.300 -0.022 0.000 1.064 56 M CA 2.027 57.341 55.300 0.023 0.000 1.102 56 M CB -1.428 31.201 32.600 0.049 0.000 1.369 56 M HN 0.219 nan 8.290 nan 0.000 0.408 57 K N 0.413 120.811 120.400 -0.003 0.000 2.633 57 K HA -0.104 4.214 4.320 -0.004 0.000 0.193 57 K C 1.576 178.197 176.600 0.035 0.000 1.033 57 K CA 1.236 57.533 56.287 0.016 0.000 0.980 57 K CB -0.517 31.998 32.500 0.025 0.000 0.800 57 K HN 0.489 nan 8.250 nan 0.000 0.493 58 E N -1.647 118.550 120.200 -0.005 0.000 2.717 58 E HA 0.002 4.350 4.350 -0.004 0.000 0.204 58 E C 2.156 178.796 176.600 0.065 0.000 0.911 58 E CA 1.152 57.607 56.400 0.092 0.000 1.370 58 E CB -0.020 29.704 29.700 0.040 0.000 1.315 58 E HN 0.346 nan 8.360 nan 0.000 0.643 59 V N 0.225 119.886 119.914 -0.421 0.000 2.407 59 V HA -0.160 3.957 4.120 -0.004 0.000 0.248 59 V C 2.230 178.295 176.094 -0.049 0.000 1.055 59 V CA 1.640 63.572 62.300 -0.614 0.000 1.049 59 V CB -1.112 30.259 31.823 -0.753 0.000 0.662 59 V HN -0.001 nan 8.190 nan 0.000 0.455 60 V N 2.003 121.906 119.914 -0.020 0.000 2.407 60 V HA -0.235 3.883 4.120 -0.004 0.000 0.248 60 V C 3.061 179.195 176.094 0.068 0.000 1.055 60 V CA 2.611 64.923 62.300 0.020 0.000 1.049 60 V CB -1.467 30.355 31.823 -0.001 0.000 0.662 60 V HN 0.857 nan 8.190 nan 0.000 0.455 61 T N -1.876 112.736 114.554 0.097 0.000 3.025 61 T HA -0.206 4.141 4.350 -0.004 0.000 0.270 61 T C 1.284 175.893 174.700 -0.152 0.000 1.126 61 T CA 1.376 63.459 62.100 -0.028 0.000 1.105 61 T CB -0.472 68.349 68.868 -0.079 0.000 0.884 61 T HN 0.554 nan 8.240 nan 0.000 0.522 62 Y N -0.142 120.201 120.300 0.072 0.000 2.467 62 Y HA 0.501 5.049 4.550 -0.005 0.000 0.250 62 Y C 2.167 178.106 175.900 0.065 0.000 1.155 62 Y CA -1.111 57.051 58.100 0.103 0.000 1.249 62 Y CB -0.175 38.405 38.460 0.200 0.000 1.146 62 Y HN 0.107 nan 8.280 nan 0.000 0.524 63 R N 0.623 121.205 120.500 0.137 0.000 2.165 63 R HA -0.337 4.000 4.340 -0.004 0.000 0.254 63 R C 2.405 178.746 176.300 0.069 0.000 1.153 63 R CA 2.444 58.589 56.100 0.075 0.000 0.971 63 R CB -0.904 29.414 30.300 0.030 0.000 0.878 63 R HN 0.653 nan 8.270 nan 0.000 0.449 64 H N -3.254 115.851 119.070 0.059 0.000 2.251 64 H HA -0.182 4.372 4.556 -0.004 0.000 0.294 64 H C 2.459 177.829 175.328 0.069 0.000 1.078 64 H CA 2.759 58.835 56.048 0.047 0.000 1.246 64 H CB -1.555 28.223 29.762 0.026 0.000 1.358 64 H HN 0.391 nan 8.280 nan 0.000 0.488 65 F N 0.838 120.854 119.950 0.111 0.000 2.161 65 F HA -0.032 4.493 4.527 -0.004 0.000 0.300 65 F C 2.926 178.788 175.800 0.103 0.000 1.089 65 F CA 2.241 60.313 58.000 0.121 0.000 1.282 65 F CB -1.119 37.994 39.000 0.187 0.000 1.010 65 F HN 0.528 nan 8.300 nan 0.000 0.485 66 M N -0.206 119.460 119.600 0.110 0.000 2.062 66 M HA -0.169 4.308 4.480 -0.004 0.000 0.259 66 M C 2.074 178.394 176.300 0.032 0.000 1.076 66 M CA 2.265 57.609 55.300 0.072 0.000 1.122 66 M CB -1.073 31.570 32.600 0.070 0.000 1.312 66 M HN 0.546 nan 8.290 nan 0.000 0.412 67 N N 0.511 119.228 118.700 0.027 0.000 2.021 67 N HA -0.197 4.540 4.740 -0.004 0.000 0.198 67 N C 1.725 177.240 175.510 0.009 0.000 1.041 67 N CA 1.449 54.505 53.050 0.009 0.000 0.862 67 N CB -0.292 38.201 38.487 0.010 0.000 1.048 67 N HN 0.346 nan 8.380 nan 0.000 0.427 68 A N 0.577 123.410 122.820 0.022 0.000 2.024 68 A HA -0.161 4.157 4.320 -0.004 0.000 0.220 68 A C 2.209 179.806 177.584 0.022 0.000 1.164 68 A CA 1.992 54.043 52.037 0.022 0.000 0.643 68 A CB -0.474 18.544 19.000 0.030 0.000 0.806 68 A HN 0.486 nan 8.150 nan 0.000 0.451 69 S N -2.709 113.007 115.700 0.026 0.000 2.503 69 S HA 0.405 4.873 4.470 -0.004 0.000 0.215 69 S C 1.318 175.920 174.600 0.004 0.000 1.003 69 S CA 1.001 59.216 58.200 0.026 0.000 0.910 69 S CB -0.089 63.137 63.200 0.044 0.000 0.790 69 S HN 1.936 nan 8.310 nan 0.000 0.514 70 G N 0.734 109.524 108.800 -0.017 0.000 2.182 70 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.248 70 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.248 70 G C 0.422 175.256 174.900 -0.110 0.000 1.042 70 G CA 0.048 45.110 45.100 -0.063 0.000 0.775 70 G HN 0.989 nan 8.290 nan 0.000 0.501 71 G N -1.266 107.497 108.800 -0.061 0.000 2.945 71 G HA2 1.003 4.960 3.960 -0.004 0.000 0.156 71 G HA3 1.003 4.960 3.960 -0.004 0.000 0.156 71 G C 0.698 175.575 174.900 -0.039 0.000 1.375 71 G CA 0.665 45.735 45.100 -0.050 0.000 1.039 71 G HN 1.726 nan 8.290 nan 0.000 0.586 72 G N -2.227 106.593 108.800 0.034 0.000 2.512 72 G HA2 0.532 4.489 3.960 -0.004 0.000 0.181 72 G HA3 0.532 4.489 3.960 -0.004 0.000 0.181 72 G C -0.995 173.922 174.900 0.029 0.000 1.173 72 G CA 0.474 45.595 45.100 0.035 0.000 0.988 72 G HN 1.693 nan 8.290 nan 0.000 0.485 73 V N -2.283 117.580 119.914 -0.086 0.000 2.881 73 V HA 0.970 5.087 4.120 -0.004 0.000 0.316 73 V C -0.322 175.761 176.094 -0.018 0.000 1.070 73 V CA -0.436 61.840 62.300 -0.040 0.000 0.976 73 V CB 1.536 33.126 31.823 -0.388 0.000 1.038 73 V HN 1.005 nan 8.190 nan 0.000 0.446 74 T N 2.186 116.877 114.554 0.228 0.000 2.921 74 T HA 0.759 5.107 4.350 -0.004 0.000 0.297 74 T C -0.355 174.656 174.700 0.519 0.000 1.013 74 T CA 0.033 62.291 62.100 0.263 0.000 0.990 74 T CB 1.521 70.481 68.868 0.152 0.000 1.023 74 T HN 1.352 nan 8.240 nan 0.000 0.447 75 A N 2.319 125.505 122.820 0.610 0.000 2.260 75 A HA 0.838 5.156 4.320 -0.004 0.000 0.314 75 A C 0.419 178.229 177.584 0.376 0.000 1.257 75 A CA -0.342 52.097 52.037 0.670 0.000 0.871 75 A CB 0.894 20.249 19.000 0.592 0.000 1.166 75 A HN 0.735 nan 8.150 nan 0.000 0.522 76 S N 1.693 117.603 115.700 0.349 0.000 4.294 76 S HA 0.820 5.287 4.470 -0.004 0.000 0.254 76 S C 0.904 175.746 174.600 0.403 0.000 1.087 76 S CA 0.911 59.278 58.200 0.278 0.000 1.452 76 S CB 0.125 63.423 63.200 0.164 0.000 1.502 76 S HN 2.578 nan 8.310 nan 0.000 0.698 77 G N 0.652 109.782 108.800 0.549 0.000 3.298 77 G HA2 -0.058 3.900 3.960 -0.004 0.000 0.260 77 G HA3 -0.058 3.900 3.960 -0.004 0.000 0.260 77 G C 0.829 175.944 174.900 0.360 0.000 1.681 77 G CA 0.486 45.964 45.100 0.629 0.000 1.094 77 G HN 1.571 nan 8.290 nan 0.000 0.575 78 G N -0.058 108.912 108.800 0.284 0.000 3.387 78 G HA2 0.506 4.464 3.960 -0.004 0.000 0.195 78 G HA3 0.506 4.464 3.960 -0.004 0.000 0.195 78 G C -0.167 174.832 174.900 0.164 0.000 1.853 78 G CA 1.124 46.345 45.100 0.201 0.000 0.879 78 G HN 0.905 nan 8.290 nan 0.000 0.651 79 E N 0.445 120.705 120.200 0.101 0.000 2.121 79 E HA 0.610 4.957 4.350 -0.004 0.000 0.255 79 E C 0.942 177.535 176.600 -0.013 0.000 0.906 79 E CA -0.082 56.344 56.400 0.043 0.000 0.745 79 E CB 0.850 30.547 29.700 -0.004 0.000 1.155 79 E HN 0.361 nan 8.360 nan 0.000 0.424 80 A N 5.126 127.915 122.820 -0.052 0.000 1.940 80 A HA -0.158 4.159 4.320 -0.004 0.000 0.219 80 A C 1.938 179.330 177.584 -0.320 0.000 1.176 80 A CA 1.100 52.937 52.037 -0.333 0.000 0.631 80 A CB -0.518 18.262 19.000 -0.367 0.000 0.814 80 A HN 0.773 nan 8.150 nan 0.000 0.446 81 I N -0.653 119.799 120.570 -0.196 0.000 2.953 81 I HA -0.204 3.964 4.170 -0.004 0.000 0.271 81 I C 1.446 177.453 176.117 -0.183 0.000 1.286 81 I CA 0.536 61.713 61.300 -0.205 0.000 1.449 81 I CB 0.038 37.897 38.000 -0.234 0.000 1.086 81 I HN 0.215 nan 8.210 nan 0.000 0.483 82 L N -0.335 120.801 121.223 -0.145 0.000 2.341 82 L HA -0.036 4.302 4.340 -0.004 0.000 0.214 82 L C 1.317 178.130 176.870 -0.095 0.000 1.115 82 L CA 1.389 56.169 54.840 -0.099 0.000 0.820 82 L CB -0.355 41.673 42.059 -0.051 0.000 0.944 82 L HN 0.244 nan 8.230 nan 0.000 0.452 83 Q N -1.273 118.440 119.800 -0.144 0.000 2.354 83 Q HA 0.335 4.672 4.340 -0.004 0.000 0.372 83 Q C 1.470 177.404 176.000 -0.111 0.000 0.923 83 Q CA 0.141 55.887 55.803 -0.095 0.000 1.123 83 Q CB 0.676 29.366 28.738 -0.080 0.000 1.298 83 Q HN 0.284 nan 8.270 nan 0.000 0.419 84 A N 0.738 123.483 122.820 -0.125 0.000 1.948 84 A HA -0.274 4.044 4.320 -0.004 0.000 0.220 84 A C 1.684 179.220 177.584 -0.080 0.000 1.177 84 A CA 1.775 53.733 52.037 -0.132 0.000 0.636 84 A CB 0.015 18.940 19.000 -0.124 0.000 0.815 84 A HN 0.377 nan 8.150 nan 0.000 0.449 85 E N -0.840 119.346 120.200 -0.024 0.000 2.028 85 E HA -0.135 4.213 4.350 -0.004 0.000 0.191 85 E C 1.657 178.271 176.600 0.023 0.000 0.988 85 E CA 1.344 57.745 56.400 0.002 0.000 0.799 85 E CB -0.611 29.106 29.700 0.028 0.000 0.755 85 E HN 0.659 nan 8.360 nan 0.000 0.447 86 F N 1.072 120.994 119.950 -0.047 0.000 2.134 86 F HA -0.183 4.342 4.527 -0.004 0.000 0.299 86 F C 1.957 177.760 175.800 0.006 0.000 1.097 86 F CA 1.003 59.006 58.000 0.005 0.000 1.264 86 F CB -0.154 38.880 39.000 0.056 0.000 1.001 86 F HN -0.139 nan 8.300 nan 0.000 0.479 87 V N 1.730 121.679 119.914 0.057 0.000 2.261 87 V HA -0.327 3.791 4.120 -0.004 0.000 0.246 87 V C 2.510 178.397 176.094 -0.346 0.000 1.047 87 V CA 2.377 64.586 62.300 -0.152 0.000 1.015 87 V CB -0.964 30.600 31.823 -0.432 0.000 0.642 87 V HN 0.432 nan 8.190 nan 0.000 0.446 88 R N 0.780 121.113 120.500 -0.277 0.000 2.159 88 R HA -0.172 4.165 4.340 -0.004 0.000 0.237 88 R C 1.628 177.877 176.300 -0.085 0.000 1.131 88 R CA 2.163 58.153 56.100 -0.183 0.000 0.982 88 R CB -0.775 29.470 30.300 -0.093 0.000 0.868 88 R HN 0.403 nan 8.270 nan 0.000 0.453 89 D N -0.211 120.117 120.400 -0.120 0.000 2.117 89 D HA -0.147 4.490 4.640 -0.004 0.000 0.198 89 D C 1.311 177.589 176.300 -0.037 0.000 0.982 89 D CA 1.016 54.950 54.000 -0.110 0.000 0.828 89 D CB -0.426 40.246 40.800 -0.213 0.000 0.967 89 D HN 0.335 nan 8.370 nan 0.000 0.464 90 W N 0.989 122.109 121.300 -0.299 0.000 2.358 90 W HA -0.056 4.602 4.660 -0.003 0.000 0.303 90 W C 1.978 178.592 176.519 0.158 0.000 1.208 90 W CA 1.054 58.323 57.345 -0.126 0.000 1.274 90 W CB -0.910 28.513 29.460 -0.062 0.000 1.138 90 W HN -0.060 nan 8.180 nan 0.000 0.515 91 F N 0.027 119.907 119.950 -0.117 0.000 2.206 91 F HA -0.138 4.387 4.527 -0.004 0.000 0.298 91 F C 2.467 178.151 175.800 -0.193 0.000 1.090 91 F CA 0.905 58.749 58.000 -0.260 0.000 1.323 91 F CB -0.515 38.385 39.000 -0.167 0.000 1.028 91 F HN -0.251 nan 8.300 nan 0.000 0.492 92 R N 0.460 121.007 120.500 0.078 0.000 2.105 92 R HA -0.166 4.171 4.340 -0.004 0.000 0.239 92 R C 2.362 178.648 176.300 -0.023 0.000 1.135 92 R CA 1.199 57.307 56.100 0.013 0.000 0.967 92 R CB -0.524 29.779 30.300 0.005 0.000 0.861 92 R HN 0.231 nan 8.270 nan 0.000 0.442 93 A N 0.154 122.959 122.820 -0.026 0.000 1.929 93 A HA -0.113 4.205 4.320 -0.004 0.000 0.216 93 A C 2.294 179.819 177.584 -0.098 0.000 1.176 93 A CA 1.006 53.020 52.037 -0.039 0.000 0.628 93 A CB -0.463 18.542 19.000 0.008 0.000 0.816 93 A HN 0.405 nan 8.150 nan 0.000 0.444 94 C N -0.954 118.235 119.300 -0.185 0.000 2.466 94 C HA 0.026 4.483 4.460 -0.004 0.000 0.278 94 C C 2.639 177.511 174.990 -0.196 0.000 1.288 94 C CA 1.186 60.045 59.018 -0.266 0.000 1.722 94 C CB -0.783 26.663 27.740 -0.489 0.000 2.017 94 C HN 0.558 nan 8.230 nan 0.000 0.488 95 K N 1.550 121.851 120.400 -0.166 0.000 2.032 95 K HA -0.127 4.191 4.320 -0.004 0.000 0.209 95 K C 1.760 178.309 176.600 -0.086 0.000 1.048 95 K CA 1.460 57.672 56.287 -0.125 0.000 0.927 95 K CB -0.254 32.194 32.500 -0.087 0.000 0.712 95 K HN 0.403 nan 8.250 nan 0.000 0.441 96 K N 0.385 120.743 120.400 -0.071 0.000 2.574 96 K HA -0.042 4.275 4.320 -0.004 0.000 0.193 96 K C 0.370 176.939 176.600 -0.052 0.000 1.035 96 K CA 0.560 56.817 56.287 -0.051 0.000 0.982 96 K CB 0.273 32.750 32.500 -0.038 0.000 0.795 96 K HN 0.062 nan 8.250 nan 0.000 0.491 97 E N -0.680 119.478 120.200 -0.069 0.000 2.603 97 E HA 0.096 4.443 4.350 -0.004 0.000 0.211 97 E C 0.562 177.126 176.600 -0.060 0.000 0.995 97 E CA 0.042 56.406 56.400 -0.061 0.000 0.990 97 E CB 1.116 30.773 29.700 -0.073 0.000 1.036 97 E HN 0.332 nan 8.360 nan 0.000 0.475 98 G N 1.887 110.649 108.800 -0.063 0.000 2.179 98 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.257 98 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.257 98 G C 0.398 175.261 174.900 -0.062 0.000 1.010 98 G CA 0.418 45.486 45.100 -0.053 0.000 0.736 98 G HN 0.294 nan 8.290 nan 0.000 0.513 99 I N 0.740 121.250 120.570 -0.100 0.000 2.440 99 I HA 0.253 4.420 4.170 -0.004 0.000 0.294 99 I C 0.913 176.935 176.117 -0.158 0.000 0.995 99 I CA -1.004 60.224 61.300 -0.121 0.000 1.306 99 I CB 1.102 38.994 38.000 -0.179 0.000 1.407 99 I HN 0.171 nan 8.210 nan 0.000 0.501 100 H N 5.424 124.361 119.070 -0.221 0.000 2.646 100 H HA 0.223 4.776 4.556 -0.005 0.000 0.325 100 H C -0.791 174.302 175.328 -0.390 0.000 1.075 100 H CA -0.287 55.609 56.048 -0.254 0.000 1.421 100 H CB 1.215 30.870 29.762 -0.178 0.000 1.461 100 H HN 0.693 nan 8.280 nan 0.000 0.525 101 T N 2.380 116.345 114.554 -0.981 0.000 2.824 101 T HA 0.418 4.765 4.350 -0.004 0.000 0.280 101 T C -0.254 173.877 174.700 -0.948 0.000 0.995 101 T CA -0.898 60.506 62.100 -1.159 0.000 1.009 101 T CB 0.702 68.523 68.868 -1.744 0.000 0.955 101 T HN 0.585 nan 8.240 nan 0.000 0.452 102 C N 5.029 123.965 119.300 -0.607 0.000 2.431 102 C HA 0.754 5.211 4.460 -0.004 0.000 0.321 102 C C -0.847 174.198 174.990 0.091 0.000 1.202 102 C CA -0.940 57.947 59.018 -0.218 0.000 1.398 102 C CB 0.119 27.796 27.740 -0.106 0.000 2.047 102 C HN 1.060 nan 8.230 nan 0.000 0.465 103 L N 5.711 127.049 121.223 0.192 0.000 2.276 103 L HA 0.560 4.897 4.340 -0.004 0.000 0.286 103 L C -0.426 176.571 176.870 0.212 0.000 1.024 103 L CA 0.572 55.597 54.840 0.307 0.000 0.826 103 L CB 0.935 43.191 42.059 0.328 0.000 1.211 103 L HN 0.735 nan 8.230 nan 0.000 0.422 104 D N 3.439 123.967 120.400 0.214 0.000 2.456 104 D HA 0.314 4.951 4.640 -0.004 0.000 0.219 104 D C -0.509 175.909 176.300 0.197 0.000 1.126 104 D CA 0.223 54.346 54.000 0.206 0.000 0.890 104 D CB 0.654 41.583 40.800 0.215 0.000 1.025 104 D HN 0.650 nan 8.370 nan 0.000 0.511 105 T N 1.736 116.408 114.554 0.197 0.000 2.888 105 T HA 0.351 4.699 4.350 -0.004 0.000 0.288 105 T C 0.872 175.680 174.700 0.179 0.000 1.063 105 T CA -0.698 61.497 62.100 0.159 0.000 1.010 105 T CB 0.882 69.813 68.868 0.106 0.000 1.214 105 T HN 0.319 nan 8.240 nan 0.000 0.533 106 N N 0.211 118.990 118.700 0.131 0.000 2.236 106 N HA 0.245 4.983 4.740 -0.004 0.000 0.196 106 N C 1.332 176.941 175.510 0.165 0.000 1.114 106 N CA 0.659 53.803 53.050 0.155 0.000 0.859 106 N CB -0.060 38.491 38.487 0.107 0.000 0.982 106 N HN 1.059 nan 8.380 nan 0.000 0.493 107 G N 0.111 108.946 108.800 0.059 0.000 2.233 107 G HA2 -0.332 3.625 3.960 -0.004 0.000 0.270 107 G HA3 -0.332 3.625 3.960 -0.004 0.000 0.270 107 G C -0.384 174.444 174.900 -0.119 0.000 1.011 107 G CA 0.310 45.337 45.100 -0.122 0.000 0.762 107 G HN 0.483 nan 8.290 nan 0.000 0.511 108 F N 1.633 121.467 119.950 -0.195 0.000 2.652 108 F HA 0.503 5.027 4.527 -0.004 0.000 0.352 108 F C 0.544 176.184 175.800 -0.267 0.000 1.259 108 F CA -0.836 57.071 58.000 -0.156 0.000 1.249 108 F CB 0.403 39.338 39.000 -0.109 0.000 1.628 108 F HN -0.018 nan 8.300 nan 0.000 0.654 109 V N 7.337 126.908 119.914 -0.572 0.000 2.348 109 V HA 0.258 4.375 4.120 -0.004 0.000 0.270 109 V C 1.089 176.772 176.094 -0.685 0.000 1.037 109 V CA -0.252 61.634 62.300 -0.689 0.000 0.872 109 V CB 1.075 32.341 31.823 -0.927 0.000 1.002 109 V HN 0.672 nan 8.190 nan 0.000 0.464 110 R N 2.990 123.142 120.500 -0.581 0.000 2.052 110 R HA 0.189 4.527 4.340 -0.004 0.000 0.226 110 R C 0.492 176.603 176.300 -0.315 0.000 1.145 110 R CA 0.603 56.440 56.100 -0.438 0.000 0.952 110 R CB 0.116 30.228 30.300 -0.314 0.000 0.847 110 R HN 0.400 nan 8.270 nan 0.000 0.431 111 R N 0.643 120.961 120.500 -0.304 0.000 2.387 111 R HA 0.168 4.505 4.340 -0.004 0.000 0.314 111 R C -1.106 175.014 176.300 -0.300 0.000 0.958 111 R CA -0.602 55.378 56.100 -0.200 0.000 0.846 111 R CB 1.082 31.313 30.300 -0.115 0.000 1.147 111 R HN 0.194 nan 8.270 nan 0.000 0.447 112 Y N 2.076 122.297 120.300 -0.132 0.000 2.735 112 Y HA 0.068 4.615 4.550 -0.004 0.000 0.354 112 Y C 0.332 176.178 175.900 -0.090 0.000 1.288 112 Y CA -0.040 57.967 58.100 -0.155 0.000 1.836 112 Y CB -0.042 38.291 38.460 -0.211 0.000 1.920 112 Y HN 0.357 nan 8.280 nan 0.000 0.438 113 D N 1.548 121.934 120.400 -0.024 0.000 2.398 113 D HA 0.059 4.696 4.640 -0.004 0.000 0.247 113 D C -1.188 175.132 176.300 0.033 0.000 1.227 113 D CA -1.849 52.153 54.000 0.002 0.000 0.980 113 D CB 0.584 41.366 40.800 -0.031 0.000 1.106 113 D HN 0.120 nan 8.370 nan 0.000 0.493 114 P HA -0.125 nan 4.420 nan 0.000 0.218 114 P C 1.512 178.838 177.300 0.043 0.000 1.148 114 P CA 0.491 63.619 63.100 0.048 0.000 0.822 114 P CB 0.273 31.993 31.700 0.033 0.000 0.784 115 V N -0.513 119.411 119.914 0.017 0.000 2.594 115 V HA -0.198 3.920 4.120 -0.004 0.000 0.253 115 V C 1.899 178.003 176.094 0.016 0.000 1.069 115 V CA 1.506 63.809 62.300 0.005 0.000 1.082 115 V CB -0.968 30.843 31.823 -0.020 0.000 0.680 115 V HN -0.049 nan 8.190 nan 0.000 0.469 116 I N 0.540 121.125 120.570 0.025 0.000 2.163 116 I HA -0.171 3.997 4.170 -0.004 0.000 0.240 116 I C 2.248 178.465 176.117 0.166 0.000 1.081 116 I CA 1.951 63.289 61.300 0.064 0.000 1.353 116 I CB -1.616 36.402 38.000 0.029 0.000 1.054 116 I HN 0.361 nan 8.210 nan 0.000 0.407 117 D N 0.825 121.340 120.400 0.192 0.000 2.144 117 D HA -0.171 4.467 4.640 -0.004 0.000 0.199 117 D C 2.143 178.520 176.300 0.129 0.000 0.984 117 D CA 1.041 55.167 54.000 0.211 0.000 0.834 117 D CB -0.160 40.756 40.800 0.193 0.000 0.955 117 D HN 0.444 nan 8.370 nan 0.000 0.465 118 E N 0.142 120.395 120.200 0.088 0.000 2.153 118 E HA -0.124 4.223 4.350 -0.004 0.000 0.194 118 E C 2.104 178.738 176.600 0.056 0.000 0.988 118 E CA 0.294 56.728 56.400 0.057 0.000 0.811 118 E CB -0.024 29.696 29.700 0.033 0.000 0.746 118 E HN 0.296 nan 8.360 nan 0.000 0.466 119 L N 0.775 122.032 121.223 0.056 0.000 2.023 119 L HA -0.155 4.183 4.340 -0.004 0.000 0.205 119 L C 2.319 179.260 176.870 0.117 0.000 1.073 119 L CA 1.061 55.927 54.840 0.043 0.000 0.745 119 L CB -0.145 41.914 42.059 -0.001 0.000 0.900 119 L HN 0.202 nan 8.230 nan 0.000 0.435 120 L N 0.264 121.577 121.223 0.150 0.000 2.079 120 L HA -0.234 4.103 4.340 -0.004 0.000 0.210 120 L C 3.027 179.960 176.870 0.105 0.000 1.081 120 L CA 1.668 56.603 54.840 0.159 0.000 0.752 120 L CB -1.213 40.964 42.059 0.197 0.000 0.896 120 L HN 0.419 nan 8.230 nan 0.000 0.433 121 E N -0.401 119.852 120.200 0.089 0.000 2.110 121 E HA -0.189 4.158 4.350 -0.004 0.000 0.193 121 E C 2.084 178.711 176.600 0.046 0.000 0.988 121 E CA 1.706 58.139 56.400 0.054 0.000 0.804 121 E CB -0.692 29.036 29.700 0.047 0.000 0.745 121 E HN 0.270 nan 8.360 nan 0.000 0.458 122 V N 1.299 121.260 119.914 0.077 0.000 3.444 122 V HA 0.203 4.321 4.120 -0.004 0.000 0.308 122 V C 0.152 176.310 176.094 0.106 0.000 1.371 122 V CA 0.790 63.137 62.300 0.078 0.000 1.141 122 V CB 0.081 31.968 31.823 0.106 0.000 1.037 122 V HN 0.428 nan 8.190 nan 0.000 0.433 123 T N 0.814 115.435 114.554 0.112 0.000 2.767 123 T HA 0.309 4.656 4.350 -0.004 0.000 0.284 123 T C 0.476 175.112 174.700 -0.106 0.000 0.973 123 T CA -0.341 61.797 62.100 0.063 0.000 0.996 123 T CB 1.478 70.472 68.868 0.211 0.000 0.927 123 T HN 0.267 nan 8.240 nan 0.000 0.456 124 D N 1.356 121.570 120.400 -0.310 0.000 2.216 124 D HA 0.126 4.763 4.640 -0.004 0.000 0.208 124 D C 0.278 176.456 176.300 -0.203 0.000 0.960 124 D CA 0.626 54.440 54.000 -0.311 0.000 0.861 124 D CB 0.444 40.868 40.800 -0.627 0.000 0.985 124 D HN 0.238 nan 8.370 nan 0.000 0.493 125 L N 0.301 121.383 121.223 -0.234 0.000 2.513 125 L HA 0.318 4.656 4.340 -0.004 0.000 0.261 125 L C -1.599 175.212 176.870 -0.098 0.000 0.945 125 L CA -0.961 53.782 54.840 -0.162 0.000 0.848 125 L CB 2.291 44.203 42.059 -0.246 0.000 1.334 125 L HN -0.168 nan 8.230 nan 0.000 0.407 126 V N 2.270 122.170 119.914 -0.024 0.000 2.444 126 V HA 0.599 4.717 4.120 -0.004 0.000 0.294 126 V C -0.237 175.925 176.094 0.113 0.000 1.022 126 V CA -0.648 61.702 62.300 0.083 0.000 0.850 126 V CB 1.588 33.513 31.823 0.170 0.000 0.992 126 V HN 0.841 nan 8.190 nan 0.000 0.426 127 M N 6.607 126.289 119.600 0.135 0.000 2.261 127 M HA 0.383 4.860 4.480 -0.004 0.000 0.349 127 M C -0.511 175.948 176.300 0.265 0.000 1.305 127 M CA -0.223 55.217 55.300 0.233 0.000 1.240 127 M CB 0.974 33.713 32.600 0.232 0.000 1.394 127 M HN 0.635 nan 8.290 nan 0.000 0.438 128 L N 3.392 124.786 121.223 0.284 0.000 2.290 128 L HA 0.376 4.714 4.340 -0.004 0.000 0.284 128 L C -0.818 176.221 176.870 0.280 0.000 1.078 128 L CA 0.185 55.203 54.840 0.297 0.000 0.815 128 L CB 1.146 43.389 42.059 0.306 0.000 1.162 128 L HN 0.553 nan 8.230 nan 0.000 0.435 129 D N 4.533 125.095 120.400 0.271 0.000 2.225 129 D HA 0.429 5.066 4.640 -0.004 0.000 0.248 129 D C -0.573 175.885 176.300 0.262 0.000 1.096 129 D CA 0.082 54.239 54.000 0.262 0.000 0.863 129 D CB 1.278 42.225 40.800 0.246 0.000 1.156 129 D HN 0.421 nan 8.370 nan 0.000 0.450 130 L N 3.822 125.207 121.223 0.270 0.000 2.345 130 L HA 0.327 4.664 4.340 -0.004 0.000 0.274 130 L C 1.073 178.155 176.870 0.353 0.000 0.999 130 L CA -0.468 54.520 54.840 0.246 0.000 0.849 130 L CB 1.427 43.577 42.059 0.152 0.000 1.220 130 L HN 0.356 nan 8.230 nan 0.000 0.422 131 K N 1.226 121.840 120.400 0.356 0.000 2.305 131 K HA 0.129 4.447 4.320 -0.004 0.000 0.199 131 K C 0.167 177.002 176.600 0.392 0.000 1.047 131 K CA 0.476 56.964 56.287 0.336 0.000 0.976 131 K CB 0.383 33.000 32.500 0.195 0.000 0.765 131 K HN 0.370 nan 8.250 nan 0.000 0.474 132 Q N -0.347 119.732 119.800 0.465 0.000 2.887 132 Q HA 0.085 4.422 4.340 -0.004 0.000 0.211 132 Q C -0.061 176.096 176.000 0.262 0.000 0.879 132 Q CA 0.033 56.075 55.803 0.399 0.000 1.210 132 Q CB 1.106 30.055 28.738 0.352 0.000 1.663 132 Q HN 0.030 nan 8.270 nan 0.000 0.582 133 M N 0.311 119.977 119.600 0.111 0.000 2.159 133 M HA -0.042 4.435 4.480 -0.004 0.000 0.263 133 M C 0.917 177.239 176.300 0.037 0.000 1.063 133 M CA 1.016 56.309 55.300 -0.011 0.000 1.110 133 M CB -0.514 32.051 32.600 -0.059 0.000 1.374 133 M HN 0.391 nan 8.290 nan 0.000 0.411 134 N N 2.135 120.896 118.700 0.100 0.000 2.399 134 N HA -0.067 4.671 4.740 -0.004 0.000 0.259 134 N C 0.149 175.746 175.510 0.146 0.000 1.160 134 N CA 0.281 53.395 53.050 0.106 0.000 0.946 134 N CB 0.861 39.415 38.487 0.111 0.000 1.156 134 N HN 0.041 nan 8.380 nan 0.000 0.489 135 D N 3.711 124.182 120.400 0.117 0.000 2.218 135 D HA -0.153 4.485 4.640 -0.004 0.000 0.204 135 D C 1.753 178.136 176.300 0.139 0.000 0.976 135 D CA 1.627 55.705 54.000 0.131 0.000 0.853 135 D CB 0.360 41.221 40.800 0.102 0.000 0.939 135 D HN 0.782 nan 8.370 nan 0.000 0.481 136 E N 0.693 120.959 120.200 0.110 0.000 2.058 136 E HA -0.188 4.160 4.350 -0.004 0.000 0.194 136 E C 2.051 178.725 176.600 0.123 0.000 0.997 136 E CA 1.520 57.975 56.400 0.092 0.000 0.801 136 E CB -0.682 29.058 29.700 0.066 0.000 0.746 136 E HN 0.290 nan 8.360 nan 0.000 0.450 137 I N 0.580 121.244 120.570 0.156 0.000 2.233 137 I HA -0.142 4.026 4.170 -0.004 0.000 0.243 137 I C 2.485 178.752 176.117 0.249 0.000 1.093 137 I CA 1.451 62.883 61.300 0.221 0.000 1.380 137 I CB -1.561 36.579 38.000 0.233 0.000 1.067 137 I HN 0.471 nan 8.210 nan 0.000 0.413 138 H N 2.181 121.330 119.070 0.132 0.000 2.321 138 H HA -0.226 4.327 4.556 -0.004 0.000 0.295 138 H C 2.045 177.391 175.328 0.031 0.000 1.102 138 H CA 2.218 58.315 56.048 0.083 0.000 1.266 138 H CB 0.070 29.872 29.762 0.067 0.000 1.363 138 H HN 0.449 nan 8.280 nan 0.000 0.492 139 Q N -0.218 119.704 119.800 0.203 0.000 2.297 139 Q HA -0.126 4.212 4.340 -0.004 0.000 0.208 139 Q C 1.861 177.877 176.000 0.027 0.000 0.981 139 Q CA 1.344 57.208 55.803 0.101 0.000 0.876 139 Q CB -0.036 28.744 28.738 0.071 0.000 0.921 139 Q HN 0.630 nan 8.270 nan 0.000 0.446 140 N N -0.600 118.141 118.700 0.069 0.000 2.432 140 N HA -0.016 4.722 4.740 -0.004 0.000 0.174 140 N C 1.528 176.994 175.510 -0.073 0.000 1.037 140 N CA -0.058 53.039 53.050 0.080 0.000 0.892 140 N CB 0.258 38.895 38.487 0.250 0.000 1.049 140 N HN 0.057 nan 8.380 nan 0.000 0.442 141 L N 0.771 121.900 121.223 -0.156 0.000 2.044 141 L HA 0.012 4.350 4.340 -0.004 0.000 0.205 141 L C 1.587 178.169 176.870 -0.481 0.000 1.075 141 L CA 1.521 56.043 54.840 -0.529 0.000 0.747 141 L CB -0.065 41.767 42.059 -0.378 0.000 0.903 141 L HN -0.085 nan 8.230 nan 0.000 0.435 142 V N -0.879 118.773 119.914 -0.436 0.000 3.431 142 V HA 0.416 4.533 4.120 -0.004 0.000 0.253 142 V C 1.684 177.588 176.094 -0.317 0.000 1.184 142 V CA 0.680 62.720 62.300 -0.434 0.000 1.104 142 V CB -0.090 31.393 31.823 -0.567 0.000 0.799 142 V HN 0.624 nan 8.190 nan 0.000 0.462 143 G N 1.020 109.690 108.800 -0.216 0.000 2.175 143 G HA2 -0.161 3.796 3.960 -0.004 0.000 0.244 143 G HA3 -0.161 3.796 3.960 -0.004 0.000 0.244 143 G C 0.194 175.007 174.900 -0.146 0.000 0.982 143 G CA 0.479 45.476 45.100 -0.171 0.000 0.641 143 G HN 1.355 nan 8.290 nan 0.000 0.527 144 V N -2.672 117.184 119.914 -0.097 0.000 3.178 144 V HA 0.905 5.022 4.120 -0.004 0.000 0.302 144 V C 0.428 176.581 176.094 0.098 0.000 1.262 144 V CA 0.080 62.343 62.300 -0.062 0.000 1.030 144 V CB 1.273 32.948 31.823 -0.247 0.000 1.074 144 V HN 1.508 nan 8.190 nan 0.000 0.438 145 S N 1.679 117.391 115.700 0.021 0.000 2.580 145 S HA 0.202 4.670 4.470 -0.004 0.000 0.266 145 S C 0.896 175.420 174.600 -0.127 0.000 1.354 145 S CA 0.555 58.713 58.200 -0.070 0.000 1.008 145 S CB 0.384 63.416 63.200 -0.279 0.000 0.898 145 S HN 1.435 nan 8.310 nan 0.000 0.555 146 N N 0.988 119.483 118.700 -0.342 0.000 2.230 146 N HA 0.101 4.838 4.740 -0.004 0.000 0.202 146 N C 0.893 176.391 175.510 -0.019 0.000 1.119 146 N CA 0.226 52.989 53.050 -0.477 0.000 0.851 146 N CB -0.666 37.298 38.487 -0.871 0.000 0.990 146 N HN 0.771 nan 8.380 nan 0.000 0.497 147 H N 0.552 119.578 119.070 -0.074 0.000 2.293 147 H HA 0.084 4.638 4.556 -0.004 0.000 0.300 147 H C 1.244 176.583 175.328 0.018 0.000 1.082 147 H CA 0.842 56.877 56.048 -0.023 0.000 1.308 147 H CB 0.301 30.064 29.762 0.002 0.000 1.375 147 H HN 0.060 nan 8.280 nan 0.000 0.495 148 R N 0.378 120.970 120.500 0.153 0.000 2.105 148 R HA -0.080 4.258 4.340 -0.004 0.000 0.239 148 R C 2.244 178.613 176.300 0.115 0.000 1.135 148 R CA 1.169 57.283 56.100 0.024 0.000 0.967 148 R CB -1.127 28.952 30.300 -0.369 0.000 0.861 148 R HN 0.384 nan 8.270 nan 0.000 0.442 149 T N 1.713 116.372 114.554 0.176 0.000 2.737 149 T HA -0.054 4.294 4.350 -0.004 0.000 0.265 149 T C 1.816 176.661 174.700 0.242 0.000 1.038 149 T CA 0.731 62.970 62.100 0.232 0.000 1.144 149 T CB -0.136 68.851 68.868 0.198 0.000 0.866 149 T HN -0.025 nan 8.240 nan 0.000 0.434 150 L N 1.351 122.640 121.223 0.111 0.000 2.131 150 L HA -0.002 4.336 4.340 -0.004 0.000 0.210 150 L C 2.551 179.565 176.870 0.240 0.000 1.092 150 L CA 1.488 56.368 54.840 0.067 0.000 0.759 150 L CB -0.974 40.988 42.059 -0.162 0.000 0.903 150 L HN 0.178 nan 8.230 nan 0.000 0.435 151 E N -1.296 119.036 120.200 0.219 0.000 2.072 151 E HA -0.220 4.128 4.350 -0.004 0.000 0.191 151 E C 2.170 178.979 176.600 0.348 0.000 0.985 151 E CA 0.924 57.465 56.400 0.235 0.000 0.801 151 E CB -0.350 29.474 29.700 0.207 0.000 0.750 151 E HN 0.394 nan 8.360 nan 0.000 0.452 152 F N 1.577 121.685 119.950 0.263 0.000 2.216 152 F HA -0.134 4.391 4.527 -0.002 0.000 0.300 152 F C 2.146 178.141 175.800 0.324 0.000 1.085 152 F CA 1.161 59.358 58.000 0.329 0.000 1.326 152 F CB -0.340 38.786 39.000 0.210 0.000 1.027 152 F HN -0.039 nan 8.300 nan 0.000 0.497 153 A N -0.032 122.931 122.820 0.238 0.000 1.873 153 A HA -0.176 4.141 4.320 -0.004 0.000 0.215 153 A C 2.193 179.836 177.584 0.098 0.000 1.186 153 A CA 1.760 53.900 52.037 0.173 0.000 0.616 153 A CB -0.649 18.607 19.000 0.428 0.000 0.823 153 A HN 0.310 nan 8.150 nan 0.000 0.442 154 K N -1.205 119.299 120.400 0.173 0.000 2.009 154 K HA -0.162 4.156 4.320 -0.004 0.000 0.210 154 K C 1.807 178.415 176.600 0.013 0.000 1.049 154 K CA 1.848 58.178 56.287 0.071 0.000 0.929 154 K CB -0.716 31.849 32.500 0.108 0.000 0.714 154 K HN 0.587 nan 8.250 nan 0.000 0.440 155 Y N 0.963 121.215 120.300 -0.079 0.000 2.102 155 Y HA -0.321 4.227 4.550 -0.002 0.000 0.280 155 Y C 1.715 177.518 175.900 -0.162 0.000 1.178 155 Y CA 1.780 59.803 58.100 -0.129 0.000 1.146 155 Y CB -0.156 38.253 38.460 -0.085 0.000 0.968 155 Y HN -0.004 nan 8.280 nan 0.000 0.504 156 L N -0.599 120.500 121.223 -0.207 0.000 1.976 156 L HA -0.283 4.054 4.340 -0.004 0.000 0.209 156 L C 2.851 179.601 176.870 -0.199 0.000 1.071 156 L CA 1.280 55.963 54.840 -0.263 0.000 0.746 156 L CB -1.126 40.767 42.059 -0.276 0.000 0.890 156 L HN 0.367 nan 8.230 nan 0.000 0.432 157 A N -0.074 122.662 122.820 -0.141 0.000 1.892 157 A HA -0.287 4.030 4.320 -0.004 0.000 0.218 157 A C 2.037 179.537 177.584 -0.139 0.000 1.188 157 A CA 2.148 54.117 52.037 -0.114 0.000 0.631 157 A CB -0.878 18.055 19.000 -0.111 0.000 0.822 157 A HN 0.496 nan 8.150 nan 0.000 0.447 158 N N -0.345 118.252 118.700 -0.172 0.000 2.588 158 N HA -0.090 4.647 4.740 -0.004 0.000 0.190 158 N C 0.588 175.958 175.510 -0.232 0.000 1.094 158 N CA 1.000 53.937 53.050 -0.189 0.000 0.921 158 N CB -0.067 38.299 38.487 -0.201 0.000 0.959 158 N HN 0.602 nan 8.380 nan 0.000 0.448 159 K N -0.934 119.314 120.400 -0.254 0.000 2.533 159 K HA 0.117 4.434 4.320 -0.004 0.000 0.202 159 K C 0.023 176.540 176.600 -0.138 0.000 1.096 159 K CA 0.314 56.464 56.287 -0.228 0.000 1.056 159 K CB -0.065 32.234 32.500 -0.335 0.000 0.890 159 K HN 0.129 nan 8.250 nan 0.000 0.552 160 N N 0.858 119.491 118.700 -0.110 0.000 2.642 160 N HA -0.137 4.601 4.740 -0.004 0.000 0.269 160 N C -0.419 175.062 175.510 -0.049 0.000 1.073 160 N CA 0.914 53.926 53.050 -0.064 0.000 0.748 160 N CB -2.103 36.355 38.487 -0.048 0.000 0.894 160 N HN 0.027 nan 8.380 nan 0.000 0.548 161 V N -0.620 119.265 119.914 -0.049 0.000 2.398 161 V HA 0.833 4.951 4.120 -0.004 0.000 0.286 161 V C 1.059 177.160 176.094 0.012 0.000 1.026 161 V CA -0.687 61.599 62.300 -0.024 0.000 0.868 161 V CB 1.159 32.960 31.823 -0.036 0.000 0.982 161 V HN 1.090 nan 8.190 nan 0.000 0.443 162 K N 3.966 124.381 120.400 0.024 0.000 2.320 162 K HA 0.394 4.712 4.320 -0.004 0.000 0.273 162 K C -0.440 176.208 176.600 0.080 0.000 1.146 162 K CA 0.356 56.680 56.287 0.061 0.000 1.144 162 K CB -0.289 32.237 32.500 0.043 0.000 0.878 162 K HN 0.561 nan 8.250 nan 0.000 0.458 163 V N 2.410 122.417 119.914 0.155 0.000 2.715 163 V HA 0.685 4.802 4.120 -0.004 0.000 0.310 163 V C -0.958 175.409 176.094 0.454 0.000 1.054 163 V CA -1.076 61.352 62.300 0.214 0.000 0.928 163 V CB 1.770 33.684 31.823 0.151 0.000 1.007 163 V HN 0.901 nan 8.190 nan 0.000 0.437 164 W N 3.675 125.031 121.300 0.093 0.000 2.619 164 W HA 0.616 5.272 4.660 -0.007 0.000 0.327 164 W C -0.746 175.837 176.519 0.107 0.000 1.027 164 W CA -1.218 56.184 57.345 0.096 0.000 1.233 164 W CB 1.403 30.929 29.460 0.111 0.000 1.370 164 W HN 0.194 nan 8.180 nan 0.000 0.453 165 I N 4.095 124.823 120.570 0.263 0.000 2.342 165 I HA 0.332 4.499 4.170 -0.004 0.000 0.291 165 I C 0.436 176.683 176.117 0.216 0.000 1.010 165 I CA -0.957 60.466 61.300 0.204 0.000 1.308 165 I CB 0.923 38.979 38.000 0.094 0.000 1.400 165 I HN 0.278 nan 8.210 nan 0.000 0.488 166 R N 5.222 125.875 120.500 0.255 0.000 2.387 166 R HA 0.341 4.679 4.340 -0.004 0.000 0.314 166 R C -1.457 175.017 176.300 0.291 0.000 0.958 166 R CA -0.680 55.574 56.100 0.256 0.000 0.846 166 R CB 1.777 32.236 30.300 0.265 0.000 1.147 166 R HN 0.417 nan 8.270 nan 0.000 0.447 167 Y N 3.572 123.925 120.300 0.089 0.000 2.426 167 Y HA 0.249 4.797 4.550 -0.004 0.000 0.325 167 Y C -0.865 175.045 175.900 0.017 0.000 0.989 167 Y CA -0.879 57.256 58.100 0.059 0.000 1.284 167 Y CB 1.088 39.575 38.460 0.045 0.000 1.104 167 Y HN 0.251 nan 8.280 nan 0.000 0.481 168 V N 7.264 127.029 119.914 -0.247 0.000 2.439 168 V HA 0.112 4.229 4.120 -0.004 0.000 0.271 168 V C -0.139 175.584 176.094 -0.619 0.000 1.040 168 V CA -0.354 61.709 62.300 -0.396 0.000 1.002 168 V CB 0.694 32.200 31.823 -0.527 0.000 1.000 168 V HN 0.534 nan 8.190 nan 0.000 0.477 169 V N 6.954 126.589 119.914 -0.464 0.000 2.372 169 V HA 0.263 4.381 4.120 -0.004 0.000 0.261 169 V C 0.124 176.064 176.094 -0.256 0.000 1.055 169 V CA -0.134 61.922 62.300 -0.406 0.000 0.930 169 V CB 1.276 32.948 31.823 -0.251 0.000 1.031 169 V HN 0.599 nan 8.190 nan 0.000 0.479 170 V N 7.927 127.693 119.914 -0.247 0.000 2.513 170 V HA 0.588 4.706 4.120 -0.004 0.000 0.299 170 V C -2.388 173.673 176.094 -0.056 0.000 1.035 170 V CA -2.655 59.531 62.300 -0.189 0.000 0.889 170 V CB 2.514 34.155 31.823 -0.303 0.000 0.988 170 V HN 0.702 nan 8.190 nan 0.000 0.440 171 P HA 0.233 nan 4.420 nan 0.000 0.257 171 P C 0.800 178.116 177.300 0.025 0.000 1.189 171 P CA 1.738 64.827 63.100 -0.018 0.000 0.780 171 P CB 0.405 32.082 31.700 -0.039 0.000 0.772 172 G N 1.667 110.451 108.800 -0.027 0.000 2.199 172 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.254 172 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.254 172 G C 0.570 175.331 174.900 -0.232 0.000 0.982 172 G CA -0.043 44.965 45.100 -0.153 0.000 0.632 172 G HN 0.476 nan 8.290 nan 0.000 0.529 173 W N 0.296 121.544 121.300 -0.088 0.000 2.893 173 W HA 0.386 5.043 4.660 -0.005 0.000 0.253 173 W C 2.244 178.746 176.519 -0.028 0.000 1.171 173 W CA 1.239 58.546 57.345 -0.063 0.000 1.480 173 W CB 0.161 29.569 29.460 -0.086 0.000 0.963 173 W HN 0.669 nan 8.180 nan 0.000 0.637 174 S N -1.084 114.719 115.700 0.171 0.000 2.893 174 S HA 0.007 4.475 4.470 -0.004 0.000 0.258 174 S C 0.811 175.466 174.600 0.090 0.000 1.034 174 S CA 0.188 58.458 58.200 0.117 0.000 1.167 174 S CB -0.399 62.723 63.200 -0.130 0.000 1.137 174 S HN 0.188 nan 8.310 nan 0.000 0.650 175 D N 2.297 122.728 120.400 0.052 0.000 2.333 175 D HA -0.021 4.617 4.640 -0.004 0.000 0.208 175 D C 0.282 176.618 176.300 0.060 0.000 0.984 175 D CA 0.213 54.235 54.000 0.037 0.000 0.873 175 D CB -0.927 39.873 40.800 -0.000 0.000 0.935 175 D HN 0.648 nan 8.370 nan 0.000 0.521 176 D N 0.305 120.745 120.400 0.067 0.000 2.400 176 D HA -0.001 4.636 4.640 -0.004 0.000 0.238 176 D C 0.026 176.376 176.300 0.084 0.000 1.157 176 D CA -0.343 53.695 54.000 0.062 0.000 0.889 176 D CB 0.761 41.592 40.800 0.052 0.000 1.199 176 D HN -0.211 nan 8.370 nan 0.000 0.436 177 D N -0.359 120.092 120.400 0.085 0.000 2.234 177 D HA -0.126 4.511 4.640 -0.004 0.000 0.205 177 D C 1.244 177.652 176.300 0.180 0.000 0.962 177 D CA 0.618 54.676 54.000 0.096 0.000 0.855 177 D CB -0.066 40.818 40.800 0.140 0.000 0.951 177 D HN 0.522 nan 8.370 nan 0.000 0.500 178 D N 0.553 121.063 120.400 0.183 0.000 2.088 178 D HA -0.152 4.485 4.640 -0.004 0.000 0.191 178 D C 1.736 178.131 176.300 0.158 0.000 0.992 178 D CA 1.276 55.395 54.000 0.200 0.000 0.831 178 D CB 0.022 40.894 40.800 0.120 0.000 0.973 178 D HN 0.022 nan 8.370 nan 0.000 0.447 179 S N 0.514 116.282 115.700 0.113 0.000 2.407 179 S HA -0.203 4.264 4.470 -0.004 0.000 0.235 179 S C 2.131 176.726 174.600 -0.008 0.000 1.036 179 S CA 1.383 59.636 58.200 0.087 0.000 1.013 179 S CB -0.389 62.910 63.200 0.165 0.000 0.820 179 S HN 0.501 nan 8.310 nan 0.000 0.476 180 A N 1.482 124.292 122.820 -0.018 0.000 1.930 180 A HA -0.136 4.182 4.320 -0.004 0.000 0.217 180 A C 1.906 179.356 177.584 -0.223 0.000 1.175 180 A CA 1.204 53.153 52.037 -0.147 0.000 0.627 180 A CB -0.687 18.238 19.000 -0.125 0.000 0.815 180 A HN 0.538 nan 8.150 nan 0.000 0.443 181 H N -0.111 118.953 119.070 -0.009 0.000 2.333 181 H HA -0.029 4.524 4.556 -0.005 0.000 0.302 181 H C 2.344 177.566 175.328 -0.177 0.000 1.075 181 H CA 1.578 57.613 56.048 -0.021 0.000 1.348 181 H CB -0.221 29.628 29.762 0.146 0.000 1.393 181 H HN 0.506 nan 8.280 nan 0.000 0.509 182 R N 0.504 121.032 120.500 0.045 0.000 2.113 182 R HA -0.150 4.187 4.340 -0.004 0.000 0.244 182 R C 2.573 178.837 176.300 -0.061 0.000 1.142 182 R CA 1.312 57.416 56.100 0.007 0.000 0.953 182 R CB -0.619 29.692 30.300 0.018 0.000 0.860 182 R HN 0.231 nan 8.270 nan 0.000 0.438 183 L N 0.362 121.490 121.223 -0.159 0.000 1.976 183 L HA -0.129 4.209 4.340 -0.004 0.000 0.209 183 L C 2.434 179.175 176.870 -0.216 0.000 1.071 183 L CA 1.888 56.614 54.840 -0.190 0.000 0.746 183 L CB -0.949 40.863 42.059 -0.412 0.000 0.890 183 L HN 0.363 nan 8.230 nan 0.000 0.432 184 G N -0.996 107.551 108.800 -0.422 0.000 2.505 184 G HA2 -0.411 3.547 3.960 -0.004 0.000 0.220 184 G HA3 -0.411 3.547 3.960 -0.004 0.000 0.220 184 G C 1.441 175.871 174.900 -0.783 0.000 1.145 184 G CA 1.436 46.107 45.100 -0.715 0.000 0.761 184 G HN 0.573 nan 8.290 nan 0.000 0.571 185 E N 0.543 120.343 120.200 -0.665 0.000 2.015 185 E HA -0.047 4.300 4.350 -0.004 0.000 0.191 185 E C 2.094 178.701 176.600 0.011 0.000 0.991 185 E CA 1.138 57.446 56.400 -0.153 0.000 0.802 185 E CB -0.827 28.895 29.700 0.036 0.000 0.759 185 E HN 0.400 nan 8.360 nan 0.000 0.447 186 F N 2.536 122.432 119.950 -0.090 0.000 2.043 186 F HA -0.255 4.272 4.527 -0.001 0.000 0.297 186 F C 2.731 178.521 175.800 -0.017 0.000 1.118 186 F CA 3.632 61.606 58.000 -0.043 0.000 1.202 186 F CB -0.710 38.256 39.000 -0.057 0.000 0.965 186 F HN 0.280 nan 8.300 nan 0.000 0.482 187 T N -1.223 113.287 114.554 -0.073 0.000 3.072 187 T HA -0.140 4.208 4.350 -0.004 0.000 0.266 187 T C 2.042 176.781 174.700 0.065 0.000 1.127 187 T CA 0.975 62.990 62.100 -0.142 0.000 1.107 187 T CB -0.651 68.110 68.868 -0.179 0.000 0.910 187 T HN 0.506 nan 8.240 nan 0.000 0.513 188 R N 1.830 122.433 120.500 0.173 0.000 2.073 188 R HA -0.150 4.187 4.340 -0.004 0.000 0.234 188 R C 1.602 177.934 176.300 0.053 0.000 1.134 188 R CA 2.092 58.319 56.100 0.211 0.000 0.952 188 R CB -0.592 29.832 30.300 0.206 0.000 0.850 188 R HN 0.292 nan 8.270 nan 0.000 0.433 189 D N 1.999 122.377 120.400 -0.037 0.000 2.177 189 D HA -0.236 4.401 4.640 -0.004 0.000 0.189 189 D C 1.054 177.308 176.300 -0.076 0.000 1.002 189 D CA 1.950 55.903 54.000 -0.079 0.000 0.845 189 D CB -0.575 40.128 40.800 -0.162 0.000 0.960 189 D HN 0.469 nan 8.370 nan 0.000 0.447 190 M N -0.181 119.347 119.600 -0.121 0.000 2.238 190 M HA 0.395 4.873 4.480 -0.004 0.000 0.350 190 M C 0.999 177.297 176.300 -0.004 0.000 1.321 190 M CA 0.375 55.623 55.300 -0.085 0.000 1.097 190 M CB 1.004 33.521 32.600 -0.139 0.000 1.713 190 M HN -0.049 nan 8.290 nan 0.000 0.455 191 G N 2.496 111.294 108.800 -0.003 0.000 3.393 191 G HA2 -0.017 3.940 3.960 -0.004 0.000 0.255 191 G HA3 -0.017 3.940 3.960 -0.004 0.000 0.255 191 G C 0.804 175.726 174.900 0.036 0.000 1.097 191 G CA -0.262 44.853 45.100 0.025 0.000 0.780 191 G HN 0.879 nan 8.290 nan 0.000 0.540 192 N N 0.159 118.875 118.700 0.027 0.000 2.373 192 N HA -0.035 4.703 4.740 -0.004 0.000 0.181 192 N C 0.779 176.340 175.510 0.085 0.000 1.082 192 N CA -0.057 53.016 53.050 0.039 0.000 0.885 192 N CB 0.180 38.670 38.487 0.006 0.000 0.977 192 N HN 0.063 nan 8.380 nan 0.000 0.462 193 V N 2.037 122.007 119.914 0.093 0.000 2.341 193 V HA 0.038 4.155 4.120 -0.004 0.000 0.248 193 V C 1.408 177.596 176.094 0.157 0.000 1.107 193 V CA -0.075 62.303 62.300 0.129 0.000 1.069 193 V CB -0.557 31.309 31.823 0.073 0.000 1.177 193 V HN 0.226 nan 8.190 nan 0.000 0.492 194 E N 5.035 125.359 120.200 0.207 0.000 2.086 194 E HA -0.175 4.172 4.350 -0.004 0.000 0.200 194 E C 0.860 177.494 176.600 0.057 0.000 1.012 194 E CA 1.946 58.454 56.400 0.180 0.000 0.812 194 E CB 0.218 30.122 29.700 0.339 0.000 0.743 194 E HN 0.886 nan 8.360 nan 0.000 0.453 195 K N -1.615 118.752 120.400 -0.055 0.000 2.617 195 K HA 0.379 4.697 4.320 -0.004 0.000 0.293 195 K C -1.323 175.173 176.600 -0.173 0.000 1.034 195 K CA -0.743 55.441 56.287 -0.172 0.000 0.884 195 K CB 0.819 33.090 32.500 -0.382 0.000 1.541 195 K HN -0.078 nan 8.250 nan 0.000 0.409 196 I N 1.488 121.977 120.570 -0.135 0.000 2.437 196 I HA 0.190 4.358 4.170 -0.004 0.000 0.279 196 I C -0.695 175.402 176.117 -0.032 0.000 1.028 196 I CA -0.507 60.752 61.300 -0.069 0.000 1.142 196 I CB 1.701 39.659 38.000 -0.070 0.000 1.266 196 I HN 0.657 nan 8.210 nan 0.000 0.461 197 E N 7.668 127.859 120.200 -0.015 0.000 2.105 197 E HA 0.364 4.712 4.350 -0.004 0.000 0.285 197 E C -1.022 175.666 176.600 0.147 0.000 1.055 197 E CA -0.550 55.873 56.400 0.038 0.000 0.843 197 E CB 0.861 30.582 29.700 0.036 0.000 1.067 197 E HN 0.542 nan 8.360 nan 0.000 0.398 198 L N 5.374 126.713 121.223 0.194 0.000 2.350 198 L HA 0.349 4.686 4.340 -0.004 0.000 0.275 198 L C -0.236 176.711 176.870 0.128 0.000 1.099 198 L CA -0.564 54.388 54.840 0.186 0.000 0.808 198 L CB 0.690 42.876 42.059 0.211 0.000 1.149 198 L HN 0.480 nan 8.230 nan 0.000 0.442 199 L N 4.936 126.184 121.223 0.043 0.000 2.372 199 L HA 0.469 4.807 4.340 -0.004 0.000 0.274 199 L C -2.308 174.520 176.870 -0.070 0.000 0.988 199 L CA -1.937 52.917 54.840 0.023 0.000 0.833 199 L CB 1.995 44.083 42.059 0.048 0.000 1.236 199 L HN 0.358 nan 8.230 nan 0.000 0.410 200 P HA -0.017 nan 4.420 nan 0.000 0.276 200 P C -0.960 176.308 177.300 -0.052 0.000 1.230 200 P CA -0.181 62.880 63.100 -0.066 0.000 0.776 200 P CB 0.697 32.368 31.700 -0.048 0.000 0.888 201 Y N 5.175 125.345 120.300 -0.217 0.000 2.480 201 Y HA 0.121 4.669 4.550 -0.005 0.000 0.338 201 Y C 0.363 176.180 175.900 -0.138 0.000 1.220 201 Y CA 0.365 58.279 58.100 -0.309 0.000 1.430 201 Y CB 0.350 38.638 38.460 -0.285 0.000 1.311 201 Y HN 0.501 nan 8.280 nan 0.000 0.575 202 H N 3.306 121.737 119.070 -1.066 0.000 2.894 202 H HA 0.310 4.863 4.556 -0.005 0.000 0.367 202 H C -1.541 173.231 175.328 -0.927 0.000 1.144 202 H CA -1.120 54.462 56.048 -0.777 0.000 1.180 202 H CB 1.492 31.083 29.762 -0.285 0.000 1.758 202 H HN 0.816 nan 8.280 nan 0.000 0.541 203 E N 3.566 123.541 120.200 -0.375 0.000 2.180 203 E HA 0.462 4.810 4.350 -0.004 0.000 0.283 203 E C -1.239 175.364 176.600 0.005 0.000 1.061 203 E CA -0.469 55.872 56.400 -0.098 0.000 0.861 203 E CB 0.529 30.273 29.700 0.074 0.000 1.056 203 E HN 0.524 nan 8.360 nan 0.000 0.407 204 L N 3.726 124.977 121.223 0.046 0.000 3.206 204 L HA 0.326 4.663 4.340 -0.004 0.000 0.260 204 L C 0.068 177.017 176.870 0.132 0.000 0.959 204 L CA 0.275 55.178 54.840 0.106 0.000 1.061 204 L CB 1.520 43.666 42.059 0.146 0.000 1.760 204 L HN 0.835 nan 8.230 nan 0.000 0.495 205 G N 1.341 110.195 108.800 0.091 0.000 2.141 205 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.231 205 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.231 205 G C 0.594 175.396 174.900 -0.165 0.000 0.984 205 G CA 0.979 46.031 45.100 -0.080 0.000 0.660 205 G HN 0.873 nan 8.290 nan 0.000 0.525 206 K N 0.847 121.116 120.400 -0.220 0.000 2.031 206 K HA -0.010 4.307 4.320 -0.004 0.000 0.205 206 K C 2.138 178.677 176.600 -0.102 0.000 1.049 206 K CA 2.016 58.059 56.287 -0.407 0.000 0.939 206 K CB -1.166 30.949 32.500 -0.643 0.000 0.717 206 K HN 1.119 nan 8.250 nan 0.000 0.438 207 H N 0.886 119.922 119.070 -0.057 0.000 2.460 207 H HA -0.054 4.499 4.556 -0.004 0.000 0.297 207 H C 1.564 176.887 175.328 -0.010 0.000 1.103 207 H CA 1.531 57.563 56.048 -0.026 0.000 1.292 207 H CB -0.166 29.567 29.762 -0.048 0.000 1.376 207 H HN 0.545 nan 8.280 nan 0.000 0.531 208 K N 0.086 120.065 120.400 -0.702 0.000 2.148 208 K HA -0.114 4.204 4.320 -0.004 0.000 0.204 208 K C 1.889 178.298 176.600 -0.319 0.000 1.050 208 K CA 1.489 57.466 56.287 -0.518 0.000 0.942 208 K CB -0.107 32.020 32.500 -0.623 0.000 0.724 208 K HN 0.320 nan 8.250 nan 0.000 0.446 209 W N 0.627 121.734 121.300 -0.322 0.000 2.444 209 W HA -0.092 4.566 4.660 -0.005 0.000 0.308 209 W C 2.140 178.579 176.519 -0.132 0.000 1.183 209 W CA 0.180 57.395 57.345 -0.217 0.000 1.340 209 W CB -0.966 28.425 29.460 -0.115 0.000 1.138 209 W HN -0.263 nan 8.180 nan 0.000 0.510 210 V N 1.315 121.327 119.914 0.163 0.000 2.231 210 V HA -0.374 3.743 4.120 -0.004 0.000 0.248 210 V C 2.414 178.534 176.094 0.043 0.000 1.054 210 V CA 2.522 64.877 62.300 0.091 0.000 1.015 210 V CB -1.840 30.028 31.823 0.075 0.000 0.638 210 V HN 0.243 nan 8.190 nan 0.000 0.444 211 A N -0.728 122.104 122.820 0.019 0.000 2.042 211 A HA -0.232 4.085 4.320 -0.004 0.000 0.222 211 A C 1.975 179.541 177.584 -0.030 0.000 1.167 211 A CA 2.296 54.330 52.037 -0.005 0.000 0.649 211 A CB -0.573 18.418 19.000 -0.015 0.000 0.809 211 A HN 0.591 nan 8.150 nan 0.000 0.457 212 M N -0.895 118.675 119.600 -0.050 0.000 2.637 212 M HA 0.228 4.706 4.480 -0.004 0.000 0.286 212 M C 1.183 177.474 176.300 -0.015 0.000 1.246 212 M CA 0.397 55.657 55.300 -0.066 0.000 0.978 212 M CB 0.012 32.517 32.600 -0.159 0.000 1.417 212 M HN 0.519 nan 8.290 nan 0.000 0.487 213 G N 1.419 110.228 108.800 0.015 0.000 2.309 213 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.286 213 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.286 213 G C -0.106 174.833 174.900 0.064 0.000 1.002 213 G CA 0.674 45.795 45.100 0.034 0.000 0.786 213 G HN 0.593 nan 8.290 nan 0.000 0.511 214 E N -0.185 120.079 120.200 0.107 0.000 2.204 214 E HA 0.346 4.693 4.350 -0.004 0.000 0.276 214 E C -0.023 176.717 176.600 0.234 0.000 0.974 214 E CA -0.666 55.846 56.400 0.186 0.000 0.815 214 E CB 0.985 30.832 29.700 0.245 0.000 1.119 214 E HN 0.343 nan 8.360 nan 0.000 0.393 215 E N 2.740 123.039 120.200 0.165 0.000 2.259 215 E HA -0.003 4.344 4.350 -0.004 0.000 0.281 215 E C -1.302 175.266 176.600 -0.052 0.000 1.037 215 E CA -0.193 56.250 56.400 0.072 0.000 0.854 215 E CB 0.605 30.319 29.700 0.023 0.000 1.051 215 E HN 0.492 nan 8.360 nan 0.000 0.409 216 Y N 4.646 124.764 120.300 -0.302 0.000 2.556 216 Y HA 0.139 4.687 4.550 -0.004 0.000 0.352 216 Y C 1.162 176.815 175.900 -0.412 0.000 1.006 216 Y CA 0.258 57.952 58.100 -0.677 0.000 1.277 216 Y CB 0.375 38.466 38.460 -0.616 0.000 1.136 216 Y HN 0.720 nan 8.280 nan 0.000 0.523 217 K N 4.192 124.172 120.400 -0.700 0.000 2.009 217 K HA -0.183 4.135 4.320 -0.004 0.000 0.210 217 K C 1.307 177.593 176.600 -0.523 0.000 1.049 217 K CA 1.990 57.993 56.287 -0.473 0.000 0.929 217 K CB -0.928 31.353 32.500 -0.366 0.000 0.714 217 K HN 0.717 nan 8.250 nan 0.000 0.440 218 L N 2.073 122.766 121.223 -0.883 0.000 2.651 218 L HA -0.002 4.335 4.340 -0.004 0.000 0.236 218 L C 0.547 177.248 176.870 -0.282 0.000 1.173 218 L CA 0.358 54.823 54.840 -0.625 0.000 0.843 218 L CB -1.276 40.342 42.059 -0.735 0.000 0.964 218 L HN 0.407 nan 8.230 nan 0.000 0.454 219 D N -0.170 120.109 120.400 -0.201 0.000 2.531 219 D HA 0.218 4.855 4.640 -0.004 0.000 0.239 219 D C 1.342 177.676 176.300 0.057 0.000 1.144 219 D CA 1.400 55.474 54.000 0.123 0.000 0.869 219 D CB 0.814 41.676 40.800 0.103 0.000 1.160 219 D HN 0.327 nan 8.370 nan 0.000 0.484 220 G N 2.391 111.254 108.800 0.105 0.000 2.490 220 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.214 220 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.214 220 G C 0.378 175.324 174.900 0.075 0.000 1.151 220 G CA 0.033 45.173 45.100 0.067 0.000 0.684 220 G HN 0.626 nan 8.290 nan 0.000 0.518 221 V N 2.908 122.852 119.914 0.051 0.000 2.539 221 V HA 0.416 4.533 4.120 -0.004 0.000 0.300 221 V C 1.081 177.281 176.094 0.177 0.000 1.019 221 V CA 1.522 63.839 62.300 0.029 0.000 1.160 221 V CB 0.157 31.884 31.823 -0.160 0.000 0.901 221 V HN 1.015 nan 8.190 nan 0.000 0.481 222 K N 6.820 127.304 120.400 0.139 0.000 2.095 222 K HA 0.694 5.011 4.320 -0.004 0.000 0.252 222 K C -2.481 174.251 176.600 0.219 0.000 0.977 222 K CA -2.020 54.373 56.287 0.177 0.000 0.900 222 K CB 0.291 32.849 32.500 0.096 0.000 1.060 222 K HN 0.581 nan 8.250 nan 0.000 0.449 223 P HA 0.124 nan 4.420 nan 0.000 0.267 223 P C -2.217 175.139 177.300 0.094 0.000 1.200 223 P CA -0.660 62.551 63.100 0.185 0.000 0.772 223 P CB 0.069 31.822 31.700 0.088 0.000 0.855 224 P HA 0.142 nan 4.420 nan 0.000 0.271 224 P C -0.439 176.849 177.300 -0.020 0.000 1.233 224 P CA 0.020 63.119 63.100 -0.001 0.000 0.789 224 P CB 0.278 31.952 31.700 -0.042 0.000 0.951 225 K N 0.304 120.689 120.400 -0.024 0.000 2.118 225 K HA 0.477 4.794 4.320 -0.004 0.000 0.267 225 K C 1.517 178.090 176.600 -0.044 0.000 0.991 225 K CA 0.102 56.377 56.287 -0.020 0.000 0.916 225 K CB -0.582 31.916 32.500 -0.002 0.000 1.041 225 K HN 0.521 nan 8.250 nan 0.000 0.455 226 K N 0.720 121.105 120.400 -0.024 0.000 2.173 226 K HA -0.160 4.157 4.320 -0.004 0.000 0.207 226 K C 2.392 179.000 176.600 0.013 0.000 1.046 226 K CA 2.696 58.977 56.287 -0.011 0.000 0.929 226 K CB -1.462 31.075 32.500 0.060 0.000 0.720 226 K HN 1.058 nan 8.250 nan 0.000 0.453 227 E N 0.621 120.831 120.200 0.017 0.000 2.031 227 E HA -0.170 4.177 4.350 -0.004 0.000 0.193 227 E C 2.457 179.067 176.600 0.018 0.000 0.994 227 E CA 2.049 58.467 56.400 0.030 0.000 0.800 227 E CB -1.575 28.139 29.700 0.024 0.000 0.752 227 E HN 0.707 nan 8.360 nan 0.000 0.447 228 T N 1.049 115.597 114.554 -0.010 0.000 2.622 228 T HA -0.190 4.158 4.350 -0.004 0.000 0.266 228 T C 2.153 176.829 174.700 -0.040 0.000 1.047 228 T CA 2.047 64.136 62.100 -0.019 0.000 1.159 228 T CB -0.307 68.541 68.868 -0.033 0.000 0.863 228 T HN 0.314 nan 8.240 nan 0.000 0.422 229 M N 1.011 120.528 119.600 -0.137 0.000 2.108 229 M HA -0.125 4.352 4.480 -0.004 0.000 0.257 229 M C 2.326 178.595 176.300 -0.052 0.000 1.071 229 M CA 1.541 56.668 55.300 -0.289 0.000 1.093 229 M CB -1.283 30.827 32.600 -0.818 0.000 1.345 229 M HN 0.202 nan 8.290 nan 0.000 0.403 230 E N 0.365 120.610 120.200 0.074 0.000 2.038 230 E HA -0.184 4.163 4.350 -0.004 0.000 0.195 230 E C 2.082 178.778 176.600 0.161 0.000 1.000 230 E CA 1.673 58.218 56.400 0.242 0.000 0.803 230 E CB -0.262 29.543 29.700 0.174 0.000 0.750 230 E HN 0.399 nan 8.360 nan 0.000 0.448 231 R N -0.263 120.292 120.500 0.093 0.000 2.097 231 R HA -0.168 4.170 4.340 -0.004 0.000 0.236 231 R C 2.256 178.603 176.300 0.077 0.000 1.135 231 R CA 2.030 58.175 56.100 0.075 0.000 0.934 231 R CB -0.636 29.695 30.300 0.052 0.000 0.846 231 R HN 0.152 nan 8.270 nan 0.000 0.431 232 V N 1.763 121.721 119.914 0.074 0.000 2.282 232 V HA -0.328 3.789 4.120 -0.004 0.000 0.249 232 V C 2.545 178.705 176.094 0.111 0.000 1.057 232 V CA 2.371 64.720 62.300 0.081 0.000 1.032 232 V CB -0.672 31.218 31.823 0.112 0.000 0.645 232 V HN 0.477 nan 8.190 nan 0.000 0.447 233 K N 0.031 120.538 120.400 0.177 0.000 2.034 233 K HA -0.233 4.084 4.320 -0.004 0.000 0.214 233 K C 2.154 178.839 176.600 0.142 0.000 1.051 233 K CA 2.076 58.491 56.287 0.212 0.000 0.931 233 K CB -0.741 31.956 32.500 0.329 0.000 0.715 233 K HN 0.517 nan 8.250 nan 0.000 0.446 234 G N 1.356 110.229 108.800 0.121 0.000 2.421 234 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.216 234 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.216 234 G C 1.544 176.506 174.900 0.103 0.000 1.171 234 G CA 1.084 46.241 45.100 0.096 0.000 0.775 234 G HN 0.319 nan 8.290 nan 0.000 0.543 235 I N 0.045 120.661 120.570 0.077 0.000 2.236 235 I HA -0.204 3.963 4.170 -0.004 0.000 0.249 235 I C 2.455 178.688 176.117 0.193 0.000 1.102 235 I CA 0.832 62.157 61.300 0.043 0.000 1.365 235 I CB -0.178 37.713 38.000 -0.182 0.000 1.051 235 I HN 0.110 nan 8.210 nan 0.000 0.420 236 L N -0.178 121.143 121.223 0.163 0.000 2.270 236 L HA -0.036 4.301 4.340 -0.004 0.000 0.210 236 L C 2.219 179.283 176.870 0.323 0.000 1.104 236 L CA 1.335 56.322 54.840 0.245 0.000 0.804 236 L CB -0.595 41.528 42.059 0.107 0.000 0.937 236 L HN 0.145 nan 8.230 nan 0.000 0.450 237 E N -0.517 119.805 120.200 0.203 0.000 2.478 237 E HA -0.167 4.180 4.350 -0.004 0.000 0.198 237 E C 1.784 178.450 176.600 0.110 0.000 1.046 237 E CA 0.280 56.767 56.400 0.144 0.000 0.870 237 E CB 0.077 29.828 29.700 0.085 0.000 0.818 237 E HN 0.613 nan 8.360 nan 0.000 0.527 238 Q N -0.450 119.430 119.800 0.133 0.000 2.172 238 Q HA -0.124 4.213 4.340 -0.004 0.000 0.200 238 Q C 0.915 176.824 176.000 -0.153 0.000 0.964 238 Q CA 0.969 56.749 55.803 -0.039 0.000 0.855 238 Q CB 0.033 28.694 28.738 -0.129 0.000 0.918 238 Q HN 0.432 nan 8.270 nan 0.000 0.444 239 Y N -0.358 119.957 120.300 0.024 0.000 2.471 239 Y HA 0.207 4.754 4.550 -0.006 0.000 0.286 239 Y C 1.261 177.014 175.900 -0.246 0.000 1.188 239 Y CA 0.433 58.505 58.100 -0.047 0.000 1.286 239 Y CB 0.254 38.751 38.460 0.062 0.000 1.072 239 Y HN 0.157 nan 8.280 nan 0.000 0.517 240 G N 0.428 109.190 108.800 -0.062 0.000 2.212 240 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.255 240 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.255 240 G C -0.422 174.346 174.900 -0.221 0.000 1.062 240 G CA -0.191 44.825 45.100 -0.140 0.000 0.815 240 G HN 0.556 nan 8.290 nan 0.000 0.497 241 H N -1.144 117.965 119.070 0.066 0.000 2.567 241 H HA 0.704 5.259 4.556 -0.002 0.000 0.345 241 H C 0.981 176.313 175.328 0.006 0.000 1.169 241 H CA 0.023 56.091 56.048 0.033 0.000 1.227 241 H CB 1.126 30.909 29.762 0.036 0.000 1.607 241 H HN 0.287 nan 8.280 nan 0.000 0.534 242 K N 1.469 121.936 120.400 0.112 0.000 3.025 242 K HA 0.158 4.475 4.320 -0.004 0.000 0.260 242 K C 0.246 176.839 176.600 -0.012 0.000 1.023 242 K CA -0.060 56.236 56.287 0.016 0.000 1.194 242 K CB -1.298 31.183 32.500 -0.031 0.000 1.094 242 K HN 0.470 nan 8.250 nan 0.000 0.460 243 V N 1.176 121.118 119.914 0.047 0.000 2.841 243 V HA -0.003 4.115 4.120 -0.004 0.000 0.252 243 V C 0.812 176.898 176.094 -0.013 0.000 0.951 243 V CA 1.416 63.739 62.300 0.038 0.000 1.170 243 V CB -1.522 30.359 31.823 0.097 0.000 0.936 243 V HN 0.726 nan 8.190 nan 0.000 0.473 244 M N 7.160 126.723 119.600 -0.062 0.000 2.072 244 M HA 0.778 5.255 4.480 -0.004 0.000 0.331 244 M C -0.640 175.644 176.300 -0.026 0.000 1.004 244 M CA -0.814 54.415 55.300 -0.119 0.000 0.952 244 M CB 0.686 33.192 32.600 -0.157 0.000 1.511 244 M HN 0.638 nan 8.290 nan 0.000 0.422 245 F N 0.000 119.948 119.950 -0.004 0.000 2.286 245 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 245 F CA 0.000 58.009 58.000 0.015 0.000 1.383 245 F CB 0.000 39.020 39.000 0.033 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574