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 2blc_1_A DATA FIRST_RESID 2 DATA SEQUENCE ENLSDVFDIY AICACCKVAP TSEGTKNEPF SPRTFRGLGN KGTLPWKCNS DATA SEQUENCE VDMKYFRSVT TYVDESKYEK LKWKRERYLR MEXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXKLQNVV VMGRSNWESI PKQYKPLPNR INVVLSKTLT KEDVKEKVFI DATA SEQUENCE IDSIDDLLLL LKKLKYYKCF IIGGAQVYRE CLSRNLIKQI YFTRINGAYP DATA SEQUENCE CDVFFPEFDE SEFRVTSVSE VYNSKGTTLD FLVYSKV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.634 176.600 0.057 0.000 1.382 2 E CA 0.000 56.460 56.400 0.100 0.000 0.976 2 E CB 0.000 29.793 29.700 0.154 0.000 0.812 3 N N 3.155 121.865 118.700 0.016 0.000 2.406 3 N HA 0.069 4.808 4.740 -0.002 0.000 0.269 3 N C 0.808 176.302 175.510 -0.028 0.000 1.210 3 N CA 0.365 53.417 53.050 0.003 0.000 0.966 3 N CB 0.166 38.650 38.487 -0.004 0.000 1.293 3 N HN 0.546 nan 8.380 nan 0.000 0.491 4 L N 1.868 123.094 121.223 0.004 0.000 2.187 4 L HA -0.224 4.115 4.340 -0.002 0.000 0.213 4 L C 2.277 179.194 176.870 0.079 0.000 1.100 4 L CA 1.205 56.062 54.840 0.029 0.000 0.765 4 L CB -0.415 41.707 42.059 0.106 0.000 0.904 4 L HN 0.563 nan 8.230 nan 0.000 0.437 5 S N -1.116 114.627 115.700 0.071 0.000 2.402 5 S HA -0.220 4.249 4.470 -0.002 0.000 0.229 5 S C 1.635 176.281 174.600 0.075 0.000 1.021 5 S CA 1.288 59.550 58.200 0.104 0.000 0.974 5 S CB -0.274 63.004 63.200 0.130 0.000 0.800 5 S HN 0.511 nan 8.310 nan 0.000 0.484 6 D N 1.197 121.605 120.400 0.013 0.000 2.137 6 D HA -0.011 4.628 4.640 -0.002 0.000 0.202 6 D C 1.858 178.075 176.300 -0.138 0.000 0.970 6 D CA 0.908 54.896 54.000 -0.019 0.000 0.837 6 D CB -0.385 40.400 40.800 -0.026 0.000 0.981 6 D HN 0.245 nan 8.370 nan 0.000 0.475 7 V N -0.316 119.435 119.914 -0.272 0.000 2.407 7 V HA -0.161 3.958 4.120 -0.002 0.000 0.248 7 V C 1.305 176.924 176.094 -0.793 0.000 1.055 7 V CA 1.342 63.286 62.300 -0.594 0.000 1.049 7 V CB -0.487 30.774 31.823 -0.936 0.000 0.662 7 V HN 0.214 nan 8.190 nan 0.000 0.455 8 F N -0.765 119.119 119.950 -0.109 0.000 2.639 8 F HA 0.334 4.887 4.527 0.043 0.000 0.302 8 F C 0.676 176.465 175.800 -0.018 0.000 1.097 8 F CA -0.882 57.108 58.000 -0.017 0.000 1.294 8 F CB -0.250 38.767 39.000 0.029 0.000 1.027 8 F HN 0.096 nan 8.300 nan 0.000 0.550 9 D N 1.949 122.328 120.400 -0.034 0.000 2.735 9 D HA -0.220 4.419 4.640 -0.002 0.000 0.235 9 D C -0.049 176.031 176.300 -0.367 0.000 1.175 9 D CA 0.632 54.506 54.000 -0.210 0.000 0.683 9 D CB -0.842 39.709 40.800 -0.416 0.000 1.008 9 D HN 0.294 nan 8.370 nan 0.000 0.416 10 I N 1.536 122.075 120.570 -0.051 0.000 2.308 10 I HA 0.150 4.319 4.170 -0.002 0.000 0.293 10 I C 0.786 177.040 176.117 0.229 0.000 1.078 10 I CA -0.219 61.077 61.300 -0.007 0.000 1.292 10 I CB 0.229 38.280 38.000 0.085 0.000 1.423 10 I HN 0.008 nan 8.210 nan 0.000 0.493 11 Y N 4.361 124.663 120.300 0.003 0.000 2.602 11 Y HA 0.779 5.325 4.550 -0.007 0.000 0.330 11 Y C 0.349 176.421 175.900 0.287 0.000 1.114 11 Y CA -1.536 56.655 58.100 0.150 0.000 1.182 11 Y CB 1.876 40.431 38.460 0.158 0.000 1.305 11 Y HN 0.510 nan 8.280 nan 0.000 0.502 12 A N 2.009 125.182 122.820 0.587 0.000 2.355 12 A HA 0.728 5.047 4.320 -0.002 0.000 0.317 12 A C -1.524 176.420 177.584 0.600 0.000 1.094 12 A CA -0.661 51.701 52.037 0.541 0.000 0.764 12 A CB 1.165 20.395 19.000 0.384 0.000 1.230 12 A HN 0.735 nan 8.150 nan 0.000 0.448 13 I N 2.575 123.495 120.570 0.584 0.000 2.569 13 I HA 0.667 4.836 4.170 -0.002 0.000 0.290 13 I C -0.596 175.755 176.117 0.390 0.000 1.088 13 I CA -0.397 61.197 61.300 0.489 0.000 1.047 13 I CB 1.474 39.717 38.000 0.406 0.000 1.237 13 I HN 1.107 nan 8.210 nan 0.000 0.421 14 C N 4.598 123.997 119.300 0.163 0.000 3.320 14 C HA 0.999 5.458 4.460 -0.002 0.000 0.335 14 C C -0.941 173.944 174.990 -0.175 0.000 1.430 14 C CA -0.355 58.651 59.018 -0.020 0.000 1.271 14 C CB 1.028 28.561 27.740 -0.345 0.000 1.609 14 C HN 1.049 nan 8.230 nan 0.000 0.457 15 A N 0.122 122.857 122.820 -0.141 0.000 2.398 15 A HA 0.876 5.195 4.320 -0.002 0.000 0.301 15 A C -0.872 176.701 177.584 -0.019 0.000 1.041 15 A CA -0.319 51.655 52.037 -0.105 0.000 0.711 15 A CB 0.994 20.076 19.000 0.136 0.000 1.240 15 A HN 1.463 nan 8.150 nan 0.000 0.420 16 C N 1.274 120.504 119.300 -0.117 0.000 2.797 16 C HA 0.810 5.269 4.460 -0.002 0.000 0.306 16 C C 0.417 175.601 174.990 0.323 0.000 1.207 16 C CA -0.850 58.270 59.018 0.170 0.000 1.507 16 C CB 0.489 28.314 27.740 0.141 0.000 2.028 16 C HN 1.189 nan 8.230 nan 0.000 0.475 17 C N 1.054 120.612 119.300 0.431 0.000 2.668 17 C HA 0.765 5.224 4.460 -0.002 0.000 0.355 17 C C -0.409 174.725 174.990 0.240 0.000 1.277 17 C CA -1.040 58.204 59.018 0.378 0.000 1.787 17 C CB 0.498 28.550 27.740 0.520 0.000 2.233 17 C HN 0.911 nan 8.230 nan 0.000 0.495 18 K N 0.865 121.272 120.400 0.013 0.000 2.237 18 K HA 0.529 4.848 4.320 -0.002 0.000 0.270 18 K C -0.681 175.959 176.600 0.067 0.000 1.015 18 K CA -0.299 55.916 56.287 -0.119 0.000 0.949 18 K CB 0.977 33.305 32.500 -0.287 0.000 0.976 18 K HN 0.512 nan 8.250 nan 0.000 0.472 19 V N 2.333 122.294 119.914 0.079 0.000 2.498 19 V HA 0.235 4.354 4.120 -0.002 0.000 0.279 19 V C 0.158 176.285 176.094 0.054 0.000 1.048 19 V CA -0.616 61.772 62.300 0.147 0.000 0.967 19 V CB 1.201 33.165 31.823 0.235 0.000 0.988 19 V HN 0.894 nan 8.190 nan 0.000 0.473 20 A N 7.988 130.848 122.820 0.067 0.000 2.354 20 A HA 0.714 5.033 4.320 -0.002 0.000 0.269 20 A C -1.679 175.911 177.584 0.010 0.000 1.109 20 A CA -1.274 50.768 52.037 0.008 0.000 0.800 20 A CB -0.027 18.979 19.000 0.009 0.000 1.045 20 A HN 0.732 nan 8.150 nan 0.000 0.489 21 P HA 0.157 nan 4.420 nan 0.000 0.273 21 P C 0.385 177.680 177.300 -0.009 0.000 1.258 21 P CA 0.481 63.560 63.100 -0.036 0.000 0.802 21 P CB 0.396 32.058 31.700 -0.064 0.000 1.040 22 T N -3.775 110.771 114.554 -0.013 0.000 2.541 22 T HA 0.479 4.828 4.350 -0.002 0.000 0.222 22 T C 0.796 175.493 174.700 -0.006 0.000 0.819 22 T CA -0.015 62.086 62.100 0.001 0.000 1.203 22 T CB 0.443 69.319 68.868 0.012 0.000 1.640 22 T HN 0.316 nan 8.240 nan 0.000 0.507 23 S N -0.376 115.324 115.700 -0.001 0.000 2.456 23 S HA 0.517 4.986 4.470 -0.002 0.000 0.282 23 S C -0.068 174.533 174.600 0.002 0.000 1.057 23 S CA 0.441 58.640 58.200 -0.001 0.000 1.321 23 S CB 0.510 63.711 63.200 0.001 0.000 1.117 23 S HN 1.246 nan 8.310 nan 0.000 0.584 24 E N 0.457 120.660 120.200 0.005 0.000 2.428 24 E HA 0.580 4.929 4.350 -0.002 0.000 0.307 24 E C -0.466 176.139 176.600 0.009 0.000 0.902 24 E CA -0.340 56.064 56.400 0.007 0.000 0.799 24 E CB 0.791 30.496 29.700 0.008 0.000 1.351 24 E HN 0.856 nan 8.360 nan 0.000 0.392 25 G N 0.399 109.203 108.800 0.008 0.000 2.380 25 G HA2 0.522 4.481 3.960 -0.002 0.000 0.305 25 G HA3 0.522 4.481 3.960 -0.002 0.000 0.305 25 G C 0.377 175.279 174.900 0.004 0.000 1.672 25 G CA 0.493 45.598 45.100 0.009 0.000 0.904 25 G HN 1.390 nan 8.290 nan 0.000 0.686 26 T N -1.385 113.171 114.554 0.004 0.000 3.380 26 T HA 0.258 4.607 4.350 -0.002 0.000 0.250 26 T C 1.103 175.797 174.700 -0.010 0.000 1.082 26 T CA 0.449 62.550 62.100 0.000 0.000 0.968 26 T CB 0.063 68.933 68.868 0.004 0.000 1.027 26 T HN 0.351 nan 8.240 nan 0.000 0.575 27 K N 0.713 121.103 120.400 -0.018 0.000 2.436 27 K HA 0.163 4.482 4.320 -0.002 0.000 0.198 27 K C 0.568 177.117 176.600 -0.085 0.000 1.174 27 K CA -0.119 56.139 56.287 -0.048 0.000 0.951 27 K CB 0.013 32.494 32.500 -0.032 0.000 1.040 27 K HN 0.379 nan 8.250 nan 0.000 0.536 28 N N 3.288 121.955 118.700 -0.055 0.000 2.394 28 N HA -0.122 4.617 4.740 -0.002 0.000 0.277 28 N C -0.678 174.779 175.510 -0.089 0.000 1.346 28 N CA 0.660 53.669 53.050 -0.069 0.000 0.910 28 N CB 0.183 38.644 38.487 -0.043 0.000 1.201 28 N HN 0.026 nan 8.380 nan 0.000 0.488 29 E N 4.820 124.944 120.200 -0.128 0.000 2.597 29 E HA 0.109 4.458 4.350 -0.002 0.000 0.235 29 E C -1.475 175.035 176.600 -0.150 0.000 1.155 29 E CA -1.558 54.776 56.400 -0.110 0.000 1.199 29 E CB 0.658 30.284 29.700 -0.124 0.000 1.409 29 E HN 0.686 nan 8.360 nan 0.000 0.453 30 P HA -0.136 nan 4.420 nan 0.000 0.225 30 P C 0.252 177.154 177.300 -0.664 0.000 1.148 30 P CA 1.046 63.843 63.100 -0.504 0.000 0.779 30 P CB 0.067 31.354 31.700 -0.689 0.000 0.780 31 F N -0.790 119.141 119.950 -0.030 0.000 2.791 31 F HA 0.267 4.792 4.527 -0.002 0.000 0.308 31 F C 1.171 176.956 175.800 -0.026 0.000 1.138 31 F CA -0.728 57.256 58.000 -0.026 0.000 1.294 31 F CB 0.079 39.066 39.000 -0.023 0.000 0.975 31 F HN -0.243 nan 8.300 nan 0.000 0.512 32 S N 1.934 117.669 115.700 0.058 0.000 2.546 32 S HA 0.032 4.501 4.470 -0.002 0.000 0.290 32 S C -1.148 173.483 174.600 0.052 0.000 1.290 32 S CA -0.871 57.352 58.200 0.039 0.000 1.069 32 S CB 0.789 63.989 63.200 -0.001 0.000 0.846 32 S HN 0.072 nan 8.310 nan 0.000 0.495 33 P HA -0.027 nan 4.420 nan 0.000 0.222 33 P C 0.072 177.395 177.300 0.039 0.000 1.147 33 P CA 0.766 63.888 63.100 0.036 0.000 0.790 33 P CB 0.142 31.851 31.700 0.014 0.000 0.780 34 R N -0.136 120.395 120.500 0.050 0.000 2.280 34 R HA 0.195 4.534 4.340 -0.002 0.000 0.326 34 R C 0.621 176.983 176.300 0.103 0.000 1.080 34 R CA 0.008 56.160 56.100 0.086 0.000 1.002 34 R CB 0.033 30.404 30.300 0.119 0.000 1.136 34 R HN -0.048 nan 8.270 nan 0.000 0.509 35 T N 3.791 118.398 114.554 0.090 0.000 2.635 35 T HA -0.162 4.187 4.350 -0.002 0.000 0.267 35 T C 0.380 175.025 174.700 -0.091 0.000 1.040 35 T CA 1.487 63.563 62.100 -0.039 0.000 1.156 35 T CB -0.156 68.665 68.868 -0.078 0.000 0.863 35 T HN 0.394 nan 8.240 nan 0.000 0.430 36 F N 2.560 122.586 119.950 0.128 0.000 2.423 36 F HA 0.359 4.885 4.527 -0.001 0.000 0.356 36 F C 1.396 177.388 175.800 0.320 0.000 1.170 36 F CA -0.718 57.413 58.000 0.218 0.000 1.163 36 F CB 0.290 39.448 39.000 0.263 0.000 1.318 36 F HN 0.110 nan 8.300 nan 0.000 0.569 37 R N 0.643 121.399 120.500 0.426 0.000 2.519 37 R HA 0.287 4.626 4.340 -0.002 0.000 0.375 37 R C 0.400 176.988 176.300 0.480 0.000 0.926 37 R CA -0.355 56.031 56.100 0.477 0.000 1.166 37 R CB 0.113 30.660 30.300 0.412 0.000 1.626 37 R HN 0.577 nan 8.270 nan 0.000 0.529 38 G N 1.245 110.282 108.800 0.396 0.000 2.351 38 G HA2 0.352 4.311 3.960 -0.002 0.000 0.287 38 G HA3 0.352 4.311 3.960 -0.002 0.000 0.287 38 G C 0.030 175.071 174.900 0.235 0.000 1.159 38 G CA -0.454 44.822 45.100 0.293 0.000 0.929 38 G HN 0.080 nan 8.290 nan 0.000 0.435 39 L N 2.623 123.879 121.223 0.055 0.000 2.445 39 L HA 0.538 4.877 4.340 -0.002 0.000 0.207 39 L C 1.282 178.065 176.870 -0.145 0.000 1.053 39 L CA 1.343 56.204 54.840 0.036 0.000 0.841 39 L CB 0.001 42.121 42.059 0.101 0.000 1.074 39 L HN 0.650 nan 8.230 nan 0.000 0.479 40 G N -1.119 107.536 108.800 -0.240 0.000 2.684 40 G HA2 0.363 4.322 3.960 -0.002 0.000 0.290 40 G HA3 0.363 4.322 3.960 -0.002 0.000 0.290 40 G C -1.764 172.967 174.900 -0.282 0.000 1.425 40 G CA -0.528 44.400 45.100 -0.287 0.000 0.822 40 G HN -0.027 nan 8.290 nan 0.000 0.482 41 N N 0.407 118.956 118.700 -0.252 0.000 2.572 41 N HA 0.193 4.932 4.740 -0.002 0.000 0.287 41 N C -0.450 174.967 175.510 -0.156 0.000 1.136 41 N CA -0.612 52.326 53.050 -0.185 0.000 0.900 41 N CB 0.724 39.118 38.487 -0.154 0.000 1.484 41 N HN 0.543 nan 8.380 nan 0.000 0.526 42 K N 2.064 122.393 120.400 -0.119 0.000 3.096 42 K HA -0.186 4.133 4.320 -0.002 0.000 0.266 42 K C 0.603 177.138 176.600 -0.109 0.000 1.043 42 K CA 0.994 57.224 56.287 -0.095 0.000 0.758 42 K CB -1.939 30.512 32.500 -0.080 0.000 1.260 42 K HN 1.064 nan 8.250 nan 0.000 0.481 43 G N -0.441 108.286 108.800 -0.121 0.000 2.155 43 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.257 43 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.257 43 G C 0.212 175.014 174.900 -0.163 0.000 0.983 43 G CA 1.579 46.604 45.100 -0.125 0.000 0.676 43 G HN 1.164 nan 8.290 nan 0.000 0.528 44 T N -2.443 111.990 114.554 -0.201 0.000 2.838 44 T HA 0.711 5.060 4.350 -0.002 0.000 0.292 44 T C 0.153 174.629 174.700 -0.374 0.000 1.113 44 T CA -0.949 60.994 62.100 -0.261 0.000 1.008 44 T CB 1.696 70.422 68.868 -0.237 0.000 1.259 44 T HN 0.625 nan 8.240 nan 0.000 0.520 45 L N 2.083 122.997 121.223 -0.515 0.000 2.416 45 L HA 0.255 4.594 4.340 -0.002 0.000 0.272 45 L C -1.361 174.963 176.870 -0.909 0.000 1.161 45 L CA -1.885 52.423 54.840 -0.886 0.000 0.845 45 L CB 0.683 42.027 42.059 -1.192 0.000 1.119 45 L HN 0.595 nan 8.230 nan 0.000 0.464 46 P HA -0.169 nan 4.420 nan 0.000 0.217 46 P C -0.366 176.577 177.300 -0.595 0.000 1.148 46 P CA 1.296 64.087 63.100 -0.515 0.000 0.834 46 P CB 0.058 31.631 31.700 -0.212 0.000 0.783 47 W N -1.394 119.529 121.300 -0.629 0.000 2.568 47 W HA 0.715 5.373 4.660 -0.003 0.000 0.396 47 W C 0.311 176.624 176.519 -0.343 0.000 1.554 47 W CA -1.018 55.846 57.345 -0.801 0.000 1.605 47 W CB -0.290 28.655 29.460 -0.858 0.000 1.543 47 W HN -0.344 nan 8.180 nan 0.000 0.692 48 K N 0.187 120.615 120.400 0.048 0.000 2.109 48 K HA 0.473 4.792 4.320 -0.002 0.000 0.243 48 K C -0.071 176.621 176.600 0.153 0.000 1.006 48 K CA -0.306 56.005 56.287 0.040 0.000 0.917 48 K CB 0.077 32.614 32.500 0.061 0.000 1.081 48 K HN 1.102 nan 8.250 nan 0.000 0.468 49 C N 2.855 122.194 119.300 0.066 0.000 2.262 49 C HA -0.001 4.458 4.460 -0.002 0.000 0.410 49 C C 0.245 175.315 174.990 0.134 0.000 1.495 49 C CA -0.073 58.994 59.018 0.082 0.000 1.410 49 C CB -2.352 25.416 27.740 0.046 0.000 2.542 49 C HN 0.740 nan 8.230 nan 0.000 0.624 50 N N 3.719 122.534 118.700 0.192 0.000 2.437 50 N HA 0.103 4.842 4.740 -0.002 0.000 0.243 50 N C 1.160 176.736 175.510 0.110 0.000 1.041 50 N CA 0.526 53.652 53.050 0.127 0.000 0.940 50 N CB 1.393 39.914 38.487 0.056 0.000 1.133 50 N HN 0.900 nan 8.380 nan 0.000 0.506 51 S N 2.327 118.085 115.700 0.096 0.000 2.402 51 S HA -0.098 4.371 4.470 -0.002 0.000 0.229 51 S C 1.844 176.509 174.600 0.107 0.000 1.021 51 S CA 0.740 58.999 58.200 0.099 0.000 0.974 51 S CB -0.252 63.002 63.200 0.089 0.000 0.800 51 S HN 0.270 nan 8.310 nan 0.000 0.484 52 V N 2.646 122.624 119.914 0.106 0.000 2.307 52 V HA -0.160 3.959 4.120 -0.002 0.000 0.245 52 V C 2.619 178.805 176.094 0.154 0.000 1.045 52 V CA 2.292 64.666 62.300 0.123 0.000 1.024 52 V CB -0.981 30.922 31.823 0.134 0.000 0.651 52 V HN 0.543 nan 8.190 nan 0.000 0.449 53 D N -0.657 119.842 120.400 0.164 0.000 2.144 53 D HA -0.210 4.429 4.640 -0.002 0.000 0.200 53 D C 2.170 178.622 176.300 0.253 0.000 0.978 53 D CA 1.409 55.555 54.000 0.243 0.000 0.833 53 D CB -0.147 40.745 40.800 0.154 0.000 0.961 53 D HN 0.327 nan 8.370 nan 0.000 0.470 54 M N -0.100 119.612 119.600 0.187 0.000 2.159 54 M HA -0.179 4.300 4.480 -0.002 0.000 0.263 54 M C 2.066 178.481 176.300 0.191 0.000 1.063 54 M CA 1.431 56.842 55.300 0.185 0.000 1.110 54 M CB -0.025 32.650 32.600 0.125 0.000 1.374 54 M HN -0.070 nan 8.290 nan 0.000 0.411 55 K N -0.818 119.667 120.400 0.141 0.000 2.025 55 K HA -0.234 4.085 4.320 -0.002 0.000 0.207 55 K C 1.956 178.581 176.600 0.042 0.000 1.049 55 K CA 1.749 58.087 56.287 0.085 0.000 0.933 55 K CB -0.476 32.067 32.500 0.072 0.000 0.714 55 K HN 0.372 nan 8.250 nan 0.000 0.438 56 Y N 0.783 121.015 120.300 -0.114 0.000 2.030 56 Y HA -0.328 4.221 4.550 -0.001 0.000 0.274 56 Y C 2.044 177.839 175.900 -0.175 0.000 1.153 56 Y CA 2.283 60.219 58.100 -0.272 0.000 1.115 56 Y CB -0.872 37.278 38.460 -0.518 0.000 0.969 56 Y HN 0.185 nan 8.280 nan 0.000 0.488 57 F N 1.101 121.022 119.950 -0.047 0.000 2.087 57 F HA -0.327 4.199 4.527 -0.001 0.000 0.299 57 F C 2.696 178.350 175.800 -0.244 0.000 1.100 57 F CA 2.558 60.465 58.000 -0.155 0.000 1.226 57 F CB -0.619 38.373 39.000 -0.013 0.000 0.983 57 F HN 0.082 nan 8.300 nan 0.000 0.479 58 R N 0.265 120.668 120.500 -0.162 0.000 2.092 58 R HA -0.140 4.199 4.340 -0.002 0.000 0.231 58 R C 2.594 178.708 176.300 -0.310 0.000 1.119 58 R CA 1.670 57.628 56.100 -0.236 0.000 0.970 58 R CB -0.535 29.765 30.300 -0.000 0.000 0.864 58 R HN 0.503 nan 8.270 nan 0.000 0.440 59 S N -0.304 115.226 115.700 -0.284 0.000 2.345 59 S HA -0.098 4.371 4.470 -0.002 0.000 0.220 59 S C 2.044 176.435 174.600 -0.348 0.000 1.031 59 S CA 1.358 59.404 58.200 -0.257 0.000 0.996 59 S CB -0.633 62.427 63.200 -0.234 0.000 0.882 59 S HN 0.153 nan 8.310 nan 0.000 0.445 60 V N 3.106 122.658 119.914 -0.603 0.000 2.255 60 V HA -0.179 3.940 4.120 -0.002 0.000 0.247 60 V C 3.188 178.822 176.094 -0.766 0.000 1.051 60 V CA 2.340 64.225 62.300 -0.690 0.000 1.018 60 V CB -1.707 29.488 31.823 -1.046 0.000 0.641 60 V HN 0.904 nan 8.190 nan 0.000 0.445 61 T N -3.654 110.254 114.554 -1.077 0.000 3.072 61 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 61 T C 1.552 176.020 174.700 -0.387 0.000 1.127 61 T CA 1.596 63.050 62.100 -1.076 0.000 1.107 61 T CB -0.244 67.881 68.868 -1.238 0.000 0.910 61 T HN 0.479 nan 8.240 nan 0.000 0.513 62 T N -0.096 114.289 114.554 -0.283 0.000 2.983 62 T HA 0.159 4.508 4.350 -0.002 0.000 0.250 62 T C 0.338 175.022 174.700 -0.026 0.000 1.037 62 T CA -0.297 61.737 62.100 -0.111 0.000 1.142 62 T CB -0.457 68.349 68.868 -0.104 0.000 0.876 62 T HN 0.523 nan 8.240 nan 0.000 0.455 63 Y N 4.199 124.441 120.300 -0.096 0.000 2.881 63 Y HA 0.199 4.747 4.550 -0.003 0.000 0.335 63 Y C -0.060 175.822 175.900 -0.031 0.000 1.263 63 Y CA -0.546 57.521 58.100 -0.055 0.000 1.572 63 Y CB 0.223 38.657 38.460 -0.044 0.000 1.237 63 Y HN 0.021 nan 8.280 nan 0.000 0.568 64 V N 3.174 122.489 119.914 -0.998 0.000 2.876 64 V HA 0.484 4.603 4.120 -0.002 0.000 0.312 64 V C -1.169 174.119 176.094 -1.343 0.000 1.085 64 V CA -1.041 60.573 62.300 -1.142 0.000 0.945 64 V CB 2.129 33.515 31.823 -0.729 0.000 1.017 64 V HN 0.707 nan 8.190 nan 0.000 0.428 65 D N 2.610 122.230 120.400 -1.300 0.000 2.446 65 D HA 0.315 4.954 4.640 -0.002 0.000 0.251 65 D C 1.092 177.153 176.300 -0.399 0.000 1.137 65 D CA -0.299 53.335 54.000 -0.611 0.000 0.890 65 D CB 1.536 42.229 40.800 -0.178 0.000 1.071 65 D HN 0.690 nan 8.370 nan 0.000 0.528 66 E N 1.260 121.275 120.200 -0.309 0.000 2.169 66 E HA -0.199 4.150 4.350 -0.002 0.000 0.202 66 E C 1.519 178.093 176.600 -0.045 0.000 1.016 66 E CA 1.161 57.459 56.400 -0.171 0.000 0.817 66 E CB -0.046 29.570 29.700 -0.139 0.000 0.736 66 E HN 0.406 nan 8.360 nan 0.000 0.462 67 S N 1.492 117.169 115.700 -0.038 0.000 2.343 67 S HA -0.138 4.331 4.470 -0.002 0.000 0.219 67 S C 1.760 176.383 174.600 0.038 0.000 1.033 67 S CA 1.252 59.454 58.200 0.003 0.000 1.014 67 S CB -0.234 62.976 63.200 0.017 0.000 0.915 67 S HN 0.279 nan 8.310 nan 0.000 0.435 68 K N 0.213 120.669 120.400 0.093 0.000 2.574 68 K HA -0.031 4.288 4.320 -0.002 0.000 0.193 68 K C 1.639 178.353 176.600 0.191 0.000 1.035 68 K CA 0.457 56.837 56.287 0.154 0.000 0.982 68 K CB -0.213 32.439 32.500 0.254 0.000 0.795 68 K HN 0.382 nan 8.250 nan 0.000 0.491 69 Y N 2.701 123.027 120.300 0.043 0.000 2.089 69 Y HA -0.238 4.321 4.550 0.015 0.000 0.282 69 Y C 2.064 177.892 175.900 -0.121 0.000 1.139 69 Y CA 1.533 59.641 58.100 0.013 0.000 1.123 69 Y CB -0.100 38.330 38.460 -0.051 0.000 0.980 69 Y HN -0.007 nan 8.280 nan 0.000 0.493 70 E N 0.763 120.735 120.200 -0.381 0.000 2.086 70 E HA -0.335 4.014 4.350 -0.002 0.000 0.205 70 E C 2.197 178.404 176.600 -0.654 0.000 1.027 70 E CA 1.964 57.935 56.400 -0.715 0.000 0.830 70 E CB -0.578 28.692 29.700 -0.717 0.000 0.751 70 E HN 0.527 nan 8.360 nan 0.000 0.456 71 K N 0.553 120.776 120.400 -0.296 0.000 2.152 71 K HA -0.131 4.188 4.320 -0.002 0.000 0.206 71 K C 2.313 178.855 176.600 -0.097 0.000 1.048 71 K CA 0.977 57.242 56.287 -0.036 0.000 0.933 71 K CB -0.094 32.431 32.500 0.041 0.000 0.721 71 K HN 0.076 nan 8.250 nan 0.000 0.447 72 L N 0.528 121.608 121.223 -0.238 0.000 2.072 72 L HA -0.116 4.223 4.340 -0.002 0.000 0.205 72 L C 2.683 179.333 176.870 -0.367 0.000 1.079 72 L CA 1.163 55.840 54.840 -0.272 0.000 0.752 72 L CB -0.536 41.367 42.059 -0.261 0.000 0.906 72 L HN 0.216 nan 8.230 nan 0.000 0.436 73 K N -0.086 119.918 120.400 -0.661 0.000 2.032 73 K HA -0.228 4.091 4.320 -0.002 0.000 0.209 73 K C 2.181 178.659 176.600 -0.204 0.000 1.048 73 K CA 1.677 57.607 56.287 -0.595 0.000 0.927 73 K CB -0.166 31.791 32.500 -0.904 0.000 0.712 73 K HN 0.235 nan 8.250 nan 0.000 0.441 74 W N 1.762 122.927 121.300 -0.225 0.000 2.363 74 W HA -0.137 4.511 4.660 -0.019 0.000 0.296 74 W C 2.178 178.628 176.519 -0.115 0.000 1.212 74 W CA 1.057 58.321 57.345 -0.135 0.000 1.260 74 W CB -0.666 28.729 29.460 -0.108 0.000 1.131 74 W HN 0.244 nan 8.180 nan 0.000 0.530 75 K N 0.567 121.019 120.400 0.086 0.000 2.057 75 K HA -0.197 4.122 4.320 -0.002 0.000 0.207 75 K C 2.173 178.749 176.600 -0.040 0.000 1.049 75 K CA 1.723 58.006 56.287 -0.007 0.000 0.931 75 K CB -0.118 32.333 32.500 -0.082 0.000 0.714 75 K HN 0.005 nan 8.250 nan 0.000 0.440 76 R N 0.512 120.958 120.500 -0.091 0.000 2.057 76 R HA -0.073 4.266 4.340 -0.002 0.000 0.229 76 R C 2.352 178.707 176.300 0.091 0.000 1.136 76 R CA 1.693 57.755 56.100 -0.064 0.000 0.952 76 R CB -0.221 30.032 30.300 -0.078 0.000 0.848 76 R HN 0.310 nan 8.270 nan 0.000 0.430 77 E N 0.280 120.528 120.200 0.079 0.000 2.086 77 E HA -0.296 4.053 4.350 -0.002 0.000 0.200 77 E C 2.057 178.709 176.600 0.087 0.000 1.012 77 E CA 1.506 57.967 56.400 0.102 0.000 0.812 77 E CB -0.068 29.709 29.700 0.128 0.000 0.743 77 E HN 0.127 nan 8.360 nan 0.000 0.453 78 R N 0.286 120.833 120.500 0.077 0.000 2.088 78 R HA -0.237 4.102 4.340 -0.002 0.000 0.232 78 R C 2.321 178.648 176.300 0.045 0.000 1.136 78 R CA 1.935 58.060 56.100 0.041 0.000 0.926 78 R CB -0.888 29.428 30.300 0.026 0.000 0.837 78 R HN 0.270 nan 8.270 nan 0.000 0.429 79 Y N 0.475 120.755 120.300 -0.034 0.000 2.151 79 Y HA -0.265 4.254 4.550 -0.051 0.000 0.284 79 Y C 1.716 177.634 175.900 0.031 0.000 1.166 79 Y CA 1.909 59.996 58.100 -0.022 0.000 1.163 79 Y CB -0.371 38.038 38.460 -0.084 0.000 0.974 79 Y HN 0.161 nan 8.280 nan 0.000 0.511 80 L N 0.551 121.820 121.223 0.077 0.000 2.042 80 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 80 L C 2.604 179.421 176.870 -0.089 0.000 1.076 80 L CA 1.929 56.782 54.840 0.021 0.000 0.749 80 L CB -0.792 41.354 42.059 0.146 0.000 0.893 80 L HN 0.175 nan 8.230 nan 0.000 0.432 81 R N -1.179 119.286 120.500 -0.060 0.000 2.070 81 R HA -0.151 4.188 4.340 -0.002 0.000 0.233 81 R C 2.217 178.454 176.300 -0.104 0.000 1.137 81 R CA 1.704 57.768 56.100 -0.060 0.000 0.945 81 R CB -0.455 29.825 30.300 -0.034 0.000 0.845 81 R HN 0.296 nan 8.270 nan 0.000 0.430 82 M N 0.540 120.055 119.600 -0.141 0.000 2.327 82 M HA -0.188 4.291 4.480 -0.002 0.000 0.258 82 M C 0.784 176.980 176.300 -0.173 0.000 1.079 82 M CA 1.409 56.617 55.300 -0.153 0.000 1.056 82 M CB -0.374 32.119 32.600 -0.178 0.000 1.387 82 M HN 0.209 nan 8.290 nan 0.000 0.423 107 L N 2.356 123.469 121.223 -0.184 0.000 2.281 107 L HA 0.361 4.700 4.340 -0.002 0.000 0.285 107 L C -0.552 176.221 176.870 -0.162 0.000 1.074 107 L CA 0.805 55.501 54.840 -0.241 0.000 0.817 107 L CB 0.569 42.409 42.059 -0.364 0.000 1.168 107 L HN 0.679 nan 8.230 nan 0.000 0.434 108 Q N 3.432 123.187 119.800 -0.076 0.000 2.501 108 Q HA 0.475 4.814 4.340 -0.002 0.000 0.288 108 Q C -1.071 174.993 176.000 0.107 0.000 1.051 108 Q CA -1.086 54.715 55.803 -0.004 0.000 0.788 108 Q CB 2.032 30.779 28.738 0.015 0.000 1.469 108 Q HN 0.573 nan 8.270 nan 0.000 0.416 109 N N -0.132 118.656 118.700 0.146 0.000 2.413 109 N HA 0.434 5.173 4.740 -0.002 0.000 0.266 109 N C -0.823 174.780 175.510 0.155 0.000 1.238 109 N CA -0.208 52.980 53.050 0.231 0.000 0.972 109 N CB 1.080 39.773 38.487 0.344 0.000 1.210 109 N HN 0.177 nan 8.380 nan 0.000 0.547 110 V N 0.705 120.676 119.914 0.095 0.000 2.547 110 V HA 0.442 4.561 4.120 -0.002 0.000 0.299 110 V C -0.015 176.128 176.094 0.081 0.000 1.040 110 V CA -0.794 61.504 62.300 -0.004 0.000 0.913 110 V CB 1.734 33.406 31.823 -0.252 0.000 0.992 110 V HN 0.470 nan 8.190 nan 0.000 0.449 111 V N 2.447 122.415 119.914 0.091 0.000 2.540 111 V HA 0.822 4.941 4.120 -0.002 0.000 0.302 111 V C -0.678 175.467 176.094 0.086 0.000 1.035 111 V CA -0.669 61.720 62.300 0.148 0.000 0.873 111 V CB 1.600 33.534 31.823 0.186 0.000 0.992 111 V HN 0.488 nan 8.190 nan 0.000 0.428 112 V N 6.490 126.454 119.914 0.083 0.000 2.495 112 V HA 0.722 4.841 4.120 -0.002 0.000 0.298 112 V C 0.037 176.149 176.094 0.030 0.000 1.031 112 V CA -0.381 61.932 62.300 0.022 0.000 0.871 112 V CB 1.575 33.388 31.823 -0.017 0.000 0.988 112 V HN 1.109 nan 8.190 nan 0.000 0.432 113 M N 2.977 122.584 119.600 0.012 0.000 2.550 113 M HA 0.837 5.316 4.480 -0.002 0.000 0.292 113 M C 0.009 176.306 176.300 -0.005 0.000 1.221 113 M CA -0.510 54.798 55.300 0.013 0.000 0.873 113 M CB 2.189 34.850 32.600 0.102 0.000 1.727 113 M HN 0.614 nan 8.290 nan 0.000 0.459 114 G N 1.065 109.849 108.800 -0.027 0.000 2.572 114 G HA2 0.241 4.200 3.960 -0.002 0.000 0.261 114 G HA3 0.241 4.200 3.960 -0.002 0.000 0.261 114 G C 0.460 175.395 174.900 0.057 0.000 1.197 114 G CA -0.529 44.561 45.100 -0.017 0.000 0.870 114 G HN 0.925 nan 8.290 nan 0.000 0.548 115 R N 0.294 120.827 120.500 0.055 0.000 2.103 115 R HA -0.116 4.223 4.340 -0.002 0.000 0.242 115 R C 2.614 178.999 176.300 0.142 0.000 1.142 115 R CA 1.959 58.135 56.100 0.127 0.000 0.960 115 R CB -0.699 29.645 30.300 0.073 0.000 0.858 115 R HN 0.505 nan 8.270 nan 0.000 0.439 116 S N 1.016 116.751 115.700 0.058 0.000 2.356 116 S HA -0.153 4.317 4.470 -0.002 0.000 0.223 116 S C 1.619 176.222 174.600 0.005 0.000 1.032 116 S CA 1.504 59.715 58.200 0.019 0.000 1.005 116 S CB -0.452 62.741 63.200 -0.012 0.000 0.867 116 S HN 0.435 nan 8.310 nan 0.000 0.449 117 N N 0.991 119.698 118.700 0.011 0.000 2.120 117 N HA -0.150 4.589 4.740 -0.002 0.000 0.188 117 N C 1.463 176.990 175.510 0.028 0.000 1.024 117 N CA 1.529 54.571 53.050 -0.013 0.000 0.852 117 N CB -0.498 37.976 38.487 -0.021 0.000 1.003 117 N HN 0.677 nan 8.380 nan 0.000 0.424 118 W N 1.456 122.718 121.300 -0.062 0.000 2.335 118 W HA -0.158 4.502 4.660 -0.001 0.000 0.311 118 W C 1.221 177.715 176.519 -0.042 0.000 1.213 118 W CA 1.424 58.743 57.345 -0.043 0.000 1.274 118 W CB -0.216 29.227 29.460 -0.029 0.000 1.148 118 W HN 0.203 nan 8.180 nan 0.000 0.498 119 E N 0.267 120.381 120.200 -0.143 0.000 2.268 119 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 119 E C 2.325 178.781 176.600 -0.241 0.000 0.995 119 E CA 1.618 57.868 56.400 -0.250 0.000 0.836 119 E CB -0.224 29.434 29.700 -0.069 0.000 0.763 119 E HN 0.244 nan 8.360 nan 0.000 0.491 120 S N 0.530 116.118 115.700 -0.187 0.000 2.453 120 S HA -0.048 4.421 4.470 -0.002 0.000 0.231 120 S C 0.959 175.424 174.600 -0.225 0.000 1.005 120 S CA 0.105 58.196 58.200 -0.182 0.000 0.949 120 S CB -0.262 62.843 63.200 -0.159 0.000 0.774 120 S HN 0.055 nan 8.310 nan 0.000 0.510 121 I N 3.246 123.648 120.570 -0.280 0.000 2.396 121 I HA 0.296 4.465 4.170 -0.002 0.000 0.289 121 I C -2.373 173.584 176.117 -0.266 0.000 1.056 121 I CA -2.524 58.601 61.300 -0.292 0.000 1.365 121 I CB 0.791 38.615 38.000 -0.293 0.000 1.407 121 I HN 0.031 nan 8.210 nan 0.000 0.509 122 P HA 0.005 nan 4.420 nan 0.000 0.266 122 P C 0.037 177.331 177.300 -0.009 0.000 1.193 122 P CA -0.058 63.016 63.100 -0.044 0.000 0.770 122 P CB 0.601 32.357 31.700 0.092 0.000 0.836 123 K N 1.657 122.024 120.400 -0.054 0.000 2.103 123 K HA -0.183 4.136 4.320 -0.002 0.000 0.207 123 K C 1.553 178.142 176.600 -0.018 0.000 1.048 123 K CA 1.302 57.549 56.287 -0.065 0.000 0.930 123 K CB -0.419 32.043 32.500 -0.064 0.000 0.716 123 K HN 0.536 nan 8.250 nan 0.000 0.444 124 Q N -0.050 119.743 119.800 -0.011 0.000 2.362 124 Q HA -0.119 4.220 4.340 -0.002 0.000 0.210 124 Q C -0.198 175.615 176.000 -0.310 0.000 0.924 124 Q CA 1.018 56.731 55.803 -0.150 0.000 0.982 124 Q CB -0.231 28.375 28.738 -0.220 0.000 1.028 124 Q HN 0.533 nan 8.270 nan 0.000 0.482 125 Y N -0.596 119.671 120.300 -0.054 0.000 2.506 125 Y HA 0.246 4.795 4.550 -0.002 0.000 0.290 125 Y C -0.013 175.881 175.900 -0.010 0.000 1.003 125 Y CA -0.603 57.479 58.100 -0.029 0.000 1.082 125 Y CB 0.893 39.327 38.460 -0.042 0.000 1.399 125 Y HN 0.003 nan 8.280 nan 0.000 0.586 126 K N 3.463 123.922 120.400 0.099 0.000 2.183 126 K HA 0.384 4.703 4.320 -0.002 0.000 0.274 126 K C -2.830 173.861 176.600 0.152 0.000 1.009 126 K CA -1.778 54.571 56.287 0.104 0.000 0.888 126 K CB 1.133 33.488 32.500 -0.242 0.000 1.078 126 K HN -0.115 nan 8.250 nan 0.000 0.459 127 P HA 0.152 nan 4.420 nan 0.000 0.278 127 P C -0.366 177.058 177.300 0.207 0.000 1.258 127 P CA -0.582 62.693 63.100 0.291 0.000 0.811 127 P CB 0.745 32.576 31.700 0.218 0.000 1.063 128 L N 2.866 124.228 121.223 0.231 0.000 2.500 128 L HA 0.139 4.478 4.340 -0.002 0.000 0.272 128 L C -1.593 175.354 176.870 0.129 0.000 1.149 128 L CA -1.538 53.416 54.840 0.190 0.000 0.897 128 L CB -0.255 41.932 42.059 0.214 0.000 1.178 128 L HN 0.231 nan 8.230 nan 0.000 0.473 129 P HA 0.050 nan 4.420 nan 0.000 0.271 129 P C -0.407 176.916 177.300 0.039 0.000 1.216 129 P CA -0.047 63.089 63.100 0.059 0.000 0.776 129 P CB 0.645 32.371 31.700 0.043 0.000 0.881 130 N N -0.483 118.231 118.700 0.023 0.000 2.901 130 N HA -0.163 4.576 4.740 -0.002 0.000 0.248 130 N C -0.405 175.112 175.510 0.011 0.000 1.044 130 N CA 0.397 53.449 53.050 0.004 0.000 0.847 130 N CB -0.866 37.614 38.487 -0.011 0.000 1.127 130 N HN 0.548 nan 8.380 nan 0.000 0.562 131 R N 0.191 120.713 120.500 0.036 0.000 2.584 131 R HA 0.479 4.818 4.340 -0.002 0.000 0.276 131 R C -0.924 175.421 176.300 0.075 0.000 1.046 131 R CA -0.684 55.450 56.100 0.056 0.000 0.906 131 R CB 1.662 31.998 30.300 0.060 0.000 1.215 131 R HN 0.046 nan 8.270 nan 0.000 0.449 132 I N 2.781 123.403 120.570 0.087 0.000 2.421 132 I HA 0.061 4.230 4.170 -0.002 0.000 0.291 132 I C 0.029 176.214 176.117 0.113 0.000 1.089 132 I CA 0.163 61.532 61.300 0.116 0.000 1.354 132 I CB 0.247 38.329 38.000 0.135 0.000 1.413 132 I HN 0.356 nan 8.210 nan 0.000 0.513 133 N N 6.219 124.982 118.700 0.105 0.000 2.444 133 N HA 0.347 5.086 4.740 -0.002 0.000 0.271 133 N C -0.922 174.610 175.510 0.038 0.000 1.069 133 N CA -0.322 52.768 53.050 0.066 0.000 0.965 133 N CB 2.183 40.698 38.487 0.046 0.000 1.092 133 N HN 0.237 nan 8.380 nan 0.000 0.476 134 V N 2.852 122.765 119.914 -0.003 0.000 2.588 134 V HA 0.343 4.462 4.120 -0.002 0.000 0.304 134 V C -0.116 175.903 176.094 -0.124 0.000 1.042 134 V CA -0.745 61.533 62.300 -0.037 0.000 0.877 134 V CB 2.196 33.995 31.823 -0.039 0.000 0.996 134 V HN 0.292 nan 8.190 nan 0.000 0.425 135 V N 5.838 125.627 119.914 -0.208 0.000 2.495 135 V HA 0.490 4.609 4.120 -0.002 0.000 0.298 135 V C -0.278 175.726 176.094 -0.149 0.000 1.031 135 V CA -0.592 61.561 62.300 -0.246 0.000 0.871 135 V CB 1.968 33.473 31.823 -0.530 0.000 0.988 135 V HN 0.647 nan 8.190 nan 0.000 0.432 136 L N 4.152 125.315 121.223 -0.099 0.000 2.264 136 L HA 0.705 5.044 4.340 -0.002 0.000 0.289 136 L C 0.095 176.930 176.870 -0.057 0.000 1.044 136 L CA 0.404 55.202 54.840 -0.071 0.000 0.807 136 L CB 1.521 43.545 42.059 -0.058 0.000 1.192 136 L HN 0.800 nan 8.230 nan 0.000 0.425 137 S N 2.591 118.260 115.700 -0.052 0.000 2.567 137 S HA 0.397 4.866 4.470 -0.002 0.000 0.270 137 S C -0.278 174.306 174.600 -0.027 0.000 1.152 137 S CA -0.621 57.559 58.200 -0.033 0.000 0.835 137 S CB 1.891 65.070 63.200 -0.035 0.000 1.115 137 S HN 0.614 nan 8.310 nan 0.000 0.459 138 K N 0.376 120.767 120.400 -0.016 0.000 2.402 138 K HA 0.251 4.570 4.320 -0.002 0.000 0.203 138 K C 1.506 178.101 176.600 -0.008 0.000 1.077 138 K CA 0.968 57.248 56.287 -0.013 0.000 1.051 138 K CB 0.409 32.904 32.500 -0.009 0.000 0.907 138 K HN 0.722 nan 8.250 nan 0.000 0.554 139 T N -2.123 112.428 114.554 -0.005 0.000 3.071 139 T HA 0.269 4.618 4.350 -0.002 0.000 0.239 139 T C 0.889 175.589 174.700 0.000 0.000 0.997 139 T CA -0.319 61.782 62.100 0.001 0.000 1.134 139 T CB -0.167 68.706 68.868 0.008 0.000 0.928 139 T HN -0.096 nan 8.240 nan 0.000 0.453 140 L N 1.814 123.036 121.223 -0.000 0.000 2.503 140 L HA 0.351 4.690 4.340 -0.002 0.000 0.287 140 L C 0.676 177.536 176.870 -0.016 0.000 1.252 140 L CA 0.357 55.195 54.840 -0.003 0.000 0.835 140 L CB 0.379 42.426 42.059 -0.019 0.000 1.099 140 L HN 0.372 nan 8.230 nan 0.000 0.516 141 T N -0.439 114.106 114.554 -0.015 0.000 2.816 141 T HA 0.206 4.555 4.350 -0.002 0.000 0.299 141 T C 0.510 175.195 174.700 -0.025 0.000 1.230 141 T CA -0.737 61.351 62.100 -0.020 0.000 1.007 141 T CB 1.623 70.485 68.868 -0.010 0.000 1.289 141 T HN 0.451 nan 8.240 nan 0.000 0.508 142 K N 1.039 121.421 120.400 -0.030 0.000 2.209 142 K HA -0.012 4.307 4.320 -0.002 0.000 0.204 142 K C 1.702 178.289 176.600 -0.021 0.000 1.048 142 K CA 1.535 57.800 56.287 -0.037 0.000 0.940 142 K CB -0.161 32.314 32.500 -0.042 0.000 0.729 142 K HN 0.590 nan 8.250 nan 0.000 0.451 143 E N 0.546 120.739 120.200 -0.012 0.000 2.072 143 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 143 E C 1.598 178.201 176.600 0.006 0.000 0.985 143 E CA 1.295 57.693 56.400 -0.004 0.000 0.801 143 E CB -0.113 29.585 29.700 -0.003 0.000 0.750 143 E HN 0.249 nan 8.360 nan 0.000 0.452 144 D N 0.590 120.996 120.400 0.011 0.000 2.077 144 D HA -0.094 4.545 4.640 -0.002 0.000 0.193 144 D C 0.408 176.737 176.300 0.049 0.000 0.989 144 D CA 0.802 54.819 54.000 0.028 0.000 0.831 144 D CB -0.449 40.370 40.800 0.032 0.000 0.979 144 D HN -0.007 nan 8.370 nan 0.000 0.449 145 V N 1.642 121.587 119.914 0.051 0.000 2.470 145 V HA 0.034 4.153 4.120 -0.002 0.000 0.276 145 V C 1.020 177.146 176.094 0.053 0.000 1.040 145 V CA 0.202 62.555 62.300 0.088 0.000 1.008 145 V CB 1.094 32.937 31.823 0.033 0.000 0.990 145 V HN 0.061 nan 8.190 nan 0.000 0.477 146 K N 2.109 122.557 120.400 0.081 0.000 2.367 146 K HA 0.187 4.506 4.320 -0.002 0.000 0.194 146 K C 0.439 177.069 176.600 0.050 0.000 1.027 146 K CA 0.043 56.358 56.287 0.046 0.000 1.075 146 K CB 0.301 32.826 32.500 0.041 0.000 0.845 146 K HN 0.650 nan 8.250 nan 0.000 0.529 147 E N 1.118 121.381 120.200 0.105 0.000 2.345 147 E HA 0.076 4.425 4.350 -0.002 0.000 0.259 147 E C -0.453 176.152 176.600 0.008 0.000 1.117 147 E CA -0.394 56.073 56.400 0.111 0.000 0.913 147 E CB 0.607 30.486 29.700 0.298 0.000 1.057 147 E HN -0.225 nan 8.360 nan 0.000 0.432 148 K N 1.925 122.317 120.400 -0.013 0.000 2.171 148 K HA 0.249 4.568 4.320 -0.002 0.000 0.274 148 K C -1.357 175.153 176.600 -0.149 0.000 1.110 148 K CA -0.296 55.930 56.287 -0.101 0.000 0.952 148 K CB -0.547 31.906 32.500 -0.078 0.000 1.309 148 K HN 0.343 nan 8.250 nan 0.000 0.414 149 V N 0.729 120.495 119.914 -0.247 0.000 3.048 149 V HA 0.588 4.707 4.120 -0.002 0.000 0.303 149 V C -0.979 174.928 176.094 -0.312 0.000 1.214 149 V CA -1.198 60.937 62.300 -0.276 0.000 0.984 149 V CB 1.090 32.675 31.823 -0.396 0.000 1.054 149 V HN 0.376 nan 8.190 nan 0.000 0.430 150 F N 3.167 123.015 119.950 -0.170 0.000 2.399 150 F HA 0.660 5.189 4.527 0.002 0.000 0.342 150 F C 0.539 176.226 175.800 -0.189 0.000 1.106 150 F CA -0.174 57.737 58.000 -0.149 0.000 1.196 150 F CB 1.204 40.130 39.000 -0.124 0.000 1.163 150 F HN 0.385 nan 8.300 nan 0.000 0.547 151 I N 4.998 125.583 120.570 0.025 0.000 2.404 151 I HA 0.467 4.636 4.170 -0.002 0.000 0.293 151 I C -0.515 175.590 176.117 -0.021 0.000 0.992 151 I CA -0.734 60.529 61.300 -0.061 0.000 1.149 151 I CB 1.478 39.424 38.000 -0.091 0.000 1.315 151 I HN 0.423 nan 8.210 nan 0.000 0.446 152 I N 2.104 122.644 120.570 -0.050 0.000 2.730 152 I HA 0.484 4.653 4.170 -0.002 0.000 0.298 152 I C -0.183 175.904 176.117 -0.050 0.000 1.089 152 I CA -0.730 60.541 61.300 -0.048 0.000 1.041 152 I CB 2.248 40.206 38.000 -0.069 0.000 1.235 152 I HN 0.500 nan 8.210 nan 0.000 0.423 153 D N 2.177 122.552 120.400 -0.041 0.000 2.369 153 D HA 0.126 4.765 4.640 -0.002 0.000 0.211 153 D C 0.149 176.430 176.300 -0.032 0.000 1.077 153 D CA 0.180 54.160 54.000 -0.033 0.000 0.842 153 D CB 0.347 41.132 40.800 -0.025 0.000 0.947 153 D HN 0.723 nan 8.370 nan 0.000 0.509 154 S N -1.061 114.616 115.700 -0.040 0.000 2.611 154 S HA 0.247 4.716 4.470 -0.002 0.000 0.270 154 S C 0.387 174.958 174.600 -0.047 0.000 1.131 154 S CA -0.846 57.333 58.200 -0.036 0.000 0.826 154 S CB 0.330 63.514 63.200 -0.027 0.000 1.095 154 S HN -0.160 nan 8.310 nan 0.000 0.461 155 I N 1.268 121.814 120.570 -0.040 0.000 2.361 155 I HA -0.104 4.065 4.170 -0.002 0.000 0.251 155 I C 1.889 177.970 176.117 -0.060 0.000 1.133 155 I CA 1.513 62.785 61.300 -0.047 0.000 1.413 155 I CB -1.659 36.326 38.000 -0.025 0.000 1.073 155 I HN 0.754 nan 8.210 nan 0.000 0.424 156 D N 1.188 121.561 120.400 -0.045 0.000 2.092 156 D HA -0.206 4.433 4.640 -0.002 0.000 0.193 156 D C 1.738 177.996 176.300 -0.069 0.000 0.994 156 D CA 1.459 55.431 54.000 -0.046 0.000 0.828 156 D CB -0.117 40.666 40.800 -0.028 0.000 0.963 156 D HN 0.241 nan 8.370 nan 0.000 0.450 157 D N -0.941 119.419 120.400 -0.067 0.000 2.264 157 D HA -0.081 4.558 4.640 -0.002 0.000 0.208 157 D C 1.742 177.967 176.300 -0.124 0.000 0.966 157 D CA 0.175 54.125 54.000 -0.082 0.000 0.864 157 D CB 0.033 40.794 40.800 -0.064 0.000 0.933 157 D HN 0.092 nan 8.370 nan 0.000 0.499 158 L N -0.023 121.122 121.223 -0.130 0.000 2.072 158 L HA -0.030 4.309 4.340 -0.002 0.000 0.205 158 L C 1.736 178.465 176.870 -0.235 0.000 1.079 158 L CA 1.417 56.150 54.840 -0.178 0.000 0.752 158 L CB -0.284 41.686 42.059 -0.148 0.000 0.906 158 L HN 0.072 nan 8.230 nan 0.000 0.436 159 L N -1.186 119.909 121.223 -0.212 0.000 2.056 159 L HA -0.220 4.119 4.340 -0.002 0.000 0.207 159 L C 2.525 179.213 176.870 -0.303 0.000 1.078 159 L CA 1.281 55.940 54.840 -0.301 0.000 0.749 159 L CB -0.611 41.322 42.059 -0.210 0.000 0.901 159 L HN 0.301 nan 8.230 nan 0.000 0.433 160 L N -0.687 120.422 121.223 -0.191 0.000 2.013 160 L HA -0.275 4.064 4.340 -0.002 0.000 0.212 160 L C 2.592 179.352 176.870 -0.182 0.000 1.073 160 L CA 1.051 55.802 54.840 -0.148 0.000 0.753 160 L CB -0.655 41.345 42.059 -0.098 0.000 0.890 160 L HN 0.234 nan 8.230 nan 0.000 0.432 161 L N -0.186 120.902 121.223 -0.225 0.000 2.012 161 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 161 L C 2.376 179.070 176.870 -0.292 0.000 1.073 161 L CA 1.742 56.408 54.840 -0.289 0.000 0.748 161 L CB -0.448 41.378 42.059 -0.388 0.000 0.891 161 L HN 0.099 nan 8.230 nan 0.000 0.431 162 L N -0.806 120.209 121.223 -0.347 0.000 2.079 162 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 162 L C 2.589 179.372 176.870 -0.145 0.000 1.081 162 L CA 1.444 56.100 54.840 -0.307 0.000 0.752 162 L CB -0.608 41.157 42.059 -0.490 0.000 0.896 162 L HN 0.241 nan 8.230 nan 0.000 0.433 163 K N 1.181 121.396 120.400 -0.308 0.000 2.160 163 K HA -0.180 4.139 4.320 -0.002 0.000 0.206 163 K C 1.138 177.772 176.600 0.058 0.000 1.047 163 K CA 1.343 57.569 56.287 -0.102 0.000 0.930 163 K CB 0.059 32.502 32.500 -0.095 0.000 0.720 163 K HN 0.346 nan 8.250 nan 0.000 0.450 164 K N -0.316 120.084 120.400 -0.001 0.000 3.167 164 K HA 0.244 4.563 4.320 -0.002 0.000 0.208 164 K C -1.008 175.604 176.600 0.019 0.000 1.159 164 K CA -0.535 55.768 56.287 0.027 0.000 1.018 164 K CB 0.413 32.916 32.500 0.004 0.000 0.927 164 K HN -0.083 nan 8.250 nan 0.000 0.476 165 L N 0.695 121.961 121.223 0.071 0.000 2.434 165 L HA 0.428 4.767 4.340 -0.002 0.000 0.260 165 L C -1.723 175.284 176.870 0.229 0.000 0.983 165 L CA -0.632 54.259 54.840 0.084 0.000 0.820 165 L CB 2.301 44.332 42.059 -0.047 0.000 1.361 165 L HN 0.265 nan 8.230 nan 0.000 0.410 166 K N 3.760 124.269 120.400 0.181 0.000 2.281 166 K HA 0.556 4.875 4.320 -0.002 0.000 0.272 166 K C -1.835 174.860 176.600 0.159 0.000 1.048 166 K CA -0.395 55.984 56.287 0.153 0.000 0.898 166 K CB 0.525 33.067 32.500 0.070 0.000 1.128 166 K HN 0.613 nan 8.250 nan 0.000 0.460 167 Y N 1.497 121.821 120.300 0.040 0.000 2.655 167 Y HA 0.281 4.833 4.550 0.003 0.000 0.336 167 Y C -0.492 175.468 175.900 0.099 0.000 1.154 167 Y CA -1.204 56.902 58.100 0.011 0.000 1.055 167 Y CB 0.314 38.777 38.460 0.005 0.000 1.295 167 Y HN 0.428 nan 8.280 nan 0.000 0.465 168 Y N 1.742 122.025 120.300 -0.028 0.000 2.226 168 Y HA 0.442 4.993 4.550 0.002 0.000 0.275 168 Y C 0.040 175.917 175.900 -0.038 0.000 1.087 168 Y CA 1.131 59.189 58.100 -0.070 0.000 1.086 168 Y CB -0.024 38.399 38.460 -0.061 0.000 1.026 168 Y HN 0.578 nan 8.280 nan 0.000 0.484 169 K N -0.614 119.775 120.400 -0.019 0.000 2.281 169 K HA 0.377 4.696 4.320 -0.002 0.000 0.242 169 K C -1.639 174.846 176.600 -0.191 0.000 0.971 169 K CA -0.638 55.420 56.287 -0.383 0.000 0.834 169 K CB 1.774 33.848 32.500 -0.709 0.000 1.181 169 K HN 0.259 nan 8.250 nan 0.000 0.435 170 C N 3.416 122.443 119.300 -0.454 0.000 2.293 170 C HA 0.638 5.097 4.460 -0.002 0.000 0.323 170 C C -1.249 173.513 174.990 -0.381 0.000 1.240 170 C CA -0.795 58.022 59.018 -0.334 0.000 1.497 170 C CB -1.389 26.166 27.740 -0.309 0.000 2.171 170 C HN 0.601 nan 8.230 nan 0.000 0.465 171 F N 6.636 126.567 119.950 -0.031 0.000 2.420 171 F HA 0.571 5.101 4.527 0.006 0.000 0.342 171 F C 0.555 176.419 175.800 0.107 0.000 1.113 171 F CA -0.829 57.212 58.000 0.068 0.000 1.059 171 F CB 1.029 40.057 39.000 0.046 0.000 1.128 171 F HN 0.323 nan 8.300 nan 0.000 0.475 172 I N 5.852 126.642 120.570 0.367 0.000 2.304 172 I HA 0.198 4.367 4.170 -0.002 0.000 0.291 172 I C 0.789 177.111 176.117 0.342 0.000 1.018 172 I CA -0.091 61.364 61.300 0.258 0.000 1.260 172 I CB 1.011 39.160 38.000 0.247 0.000 1.390 172 I HN 0.667 nan 8.210 nan 0.000 0.475 173 I N 2.698 123.398 120.570 0.216 0.000 3.927 173 I HA 0.635 4.804 4.170 -0.002 0.000 0.332 173 I C 0.607 176.732 176.117 0.013 0.000 1.485 173 I CA -0.343 61.106 61.300 0.248 0.000 1.131 173 I CB 0.323 38.523 38.000 0.332 0.000 1.092 173 I HN 0.657 nan 8.210 nan 0.000 0.410 174 G N 0.416 108.983 108.800 -0.387 0.000 2.555 174 G HA2 0.138 4.097 3.960 -0.002 0.000 0.686 174 G HA3 0.138 4.097 3.960 -0.002 0.000 0.686 174 G C -0.178 174.540 174.900 -0.304 0.000 1.275 174 G CA -0.605 44.133 45.100 -0.605 0.000 0.871 174 G HN 0.584 nan 8.290 nan 0.000 0.603 175 G N -0.770 107.886 108.800 -0.240 0.000 2.666 175 G HA2 0.698 4.657 3.960 -0.002 0.000 0.207 175 G HA3 0.698 4.657 3.960 -0.002 0.000 0.207 175 G C 1.734 176.481 174.900 -0.255 0.000 1.481 175 G CA 1.427 46.389 45.100 -0.230 0.000 1.071 175 G HN 2.059 nan 8.290 nan 0.000 0.572 176 A N -0.847 121.994 122.820 0.036 0.000 1.884 176 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 176 A C 2.322 179.943 177.584 0.061 0.000 1.197 176 A CA 2.409 54.536 52.037 0.150 0.000 0.637 176 A CB -0.853 18.212 19.000 0.109 0.000 0.827 176 A HN 0.647 nan 8.150 nan 0.000 0.450 177 Q N -0.702 119.100 119.800 0.003 0.000 2.170 177 Q HA -0.102 4.237 4.340 -0.002 0.000 0.203 177 Q C 2.112 178.099 176.000 -0.022 0.000 0.976 177 Q CA 1.576 57.377 55.803 -0.002 0.000 0.858 177 Q CB -0.350 28.383 28.738 -0.008 0.000 0.907 177 Q HN 0.544 nan 8.270 nan 0.000 0.433 178 V N -0.135 119.726 119.914 -0.087 0.000 2.453 178 V HA -0.225 3.894 4.120 -0.002 0.000 0.247 178 V C 1.686 177.751 176.094 -0.048 0.000 1.048 178 V CA 1.469 63.705 62.300 -0.106 0.000 1.049 178 V CB -0.641 31.063 31.823 -0.198 0.000 0.672 178 V HN 0.286 nan 8.190 nan 0.000 0.457 179 Y N 0.667 120.965 120.300 -0.003 0.000 2.145 179 Y HA -0.170 4.378 4.550 -0.003 0.000 0.286 179 Y C 2.692 178.541 175.900 -0.085 0.000 1.145 179 Y CA 1.686 59.763 58.100 -0.037 0.000 1.148 179 Y CB -0.728 37.660 38.460 -0.120 0.000 0.981 179 Y HN 0.094 nan 8.280 nan 0.000 0.507 180 R N 0.438 120.983 120.500 0.075 0.000 2.103 180 R HA -0.282 4.057 4.340 -0.002 0.000 0.234 180 R C 2.269 178.597 176.300 0.048 0.000 1.132 180 R CA 2.166 58.283 56.100 0.028 0.000 0.925 180 R CB -0.392 29.922 30.300 0.024 0.000 0.842 180 R HN 0.312 nan 8.270 nan 0.000 0.430 181 E N -0.013 120.212 120.200 0.041 0.000 2.070 181 E HA -0.228 4.121 4.350 -0.002 0.000 0.197 181 E C 1.884 178.517 176.600 0.055 0.000 1.004 181 E CA 2.231 58.654 56.400 0.039 0.000 0.805 181 E CB -0.414 29.299 29.700 0.021 0.000 0.744 181 E HN 0.487 nan 8.360 nan 0.000 0.451 182 C N -0.129 119.212 119.300 0.068 0.000 2.446 182 C HA 0.004 4.463 4.460 -0.002 0.000 0.277 182 C C 2.637 177.692 174.990 0.108 0.000 1.275 182 C CA 0.553 59.624 59.018 0.089 0.000 1.727 182 C CB -1.045 26.763 27.740 0.112 0.000 2.010 182 C HN 0.463 nan 8.230 nan 0.000 0.486 183 L N 0.210 121.495 121.223 0.103 0.000 2.217 183 L HA -0.092 4.247 4.340 -0.002 0.000 0.211 183 L C 2.666 179.618 176.870 0.136 0.000 1.107 183 L CA 1.090 55.998 54.840 0.114 0.000 0.783 183 L CB -0.525 41.566 42.059 0.052 0.000 0.919 183 L HN 0.305 nan 8.230 nan 0.000 0.442 184 S N -0.292 115.470 115.700 0.104 0.000 2.428 184 S HA -0.023 4.446 4.470 -0.002 0.000 0.230 184 S C 1.842 176.494 174.600 0.086 0.000 1.014 184 S CA 0.799 59.056 58.200 0.095 0.000 0.957 184 S CB 0.008 63.250 63.200 0.071 0.000 0.784 184 S HN 0.364 nan 8.310 nan 0.000 0.499 185 R N 0.997 121.546 120.500 0.082 0.000 2.359 185 R HA 0.254 4.593 4.340 -0.002 0.000 0.231 185 R C -0.193 176.156 176.300 0.082 0.000 0.913 185 R CA 0.025 56.168 56.100 0.071 0.000 1.075 185 R CB 0.013 30.348 30.300 0.058 0.000 1.087 185 R HN 0.277 nan 8.270 nan 0.000 0.515 186 N N 0.958 119.722 118.700 0.106 0.000 2.740 186 N HA -0.193 4.546 4.740 -0.002 0.000 0.248 186 N C 0.014 175.589 175.510 0.108 0.000 1.062 186 N CA 0.673 53.791 53.050 0.113 0.000 0.704 186 N CB -1.226 37.307 38.487 0.076 0.000 0.968 186 N HN 0.337 nan 8.380 nan 0.000 0.547 187 L N -0.488 120.809 121.223 0.123 0.000 2.667 187 L HA 0.236 4.575 4.340 -0.002 0.000 0.232 187 L C 0.249 177.216 176.870 0.162 0.000 1.138 187 L CA 0.113 55.024 54.840 0.119 0.000 0.921 187 L CB 0.238 42.351 42.059 0.090 0.000 1.180 187 L HN 0.100 nan 8.230 nan 0.000 0.487 188 I N 0.335 121.034 120.570 0.215 0.000 2.330 188 I HA 0.137 4.306 4.170 -0.002 0.000 0.289 188 I C 0.837 177.163 176.117 0.349 0.000 1.001 188 I CA -0.057 61.418 61.300 0.292 0.000 1.193 188 I CB 1.547 39.719 38.000 0.287 0.000 1.345 188 I HN -0.049 nan 8.210 nan 0.000 0.461 189 K N 5.292 125.894 120.400 0.337 0.000 2.128 189 K HA 0.148 4.467 4.320 -0.002 0.000 0.202 189 K C 0.251 177.011 176.600 0.267 0.000 1.050 189 K CA 1.379 57.833 56.287 0.277 0.000 0.966 189 K CB 0.562 33.248 32.500 0.311 0.000 0.759 189 K HN 0.624 nan 8.250 nan 0.000 0.454 190 Q N -0.318 119.608 119.800 0.209 0.000 2.416 190 Q HA 0.436 4.775 4.340 -0.002 0.000 0.281 190 Q C -1.186 174.881 176.000 0.110 0.000 1.067 190 Q CA -0.758 55.064 55.803 0.032 0.000 0.809 190 Q CB 2.624 31.091 28.738 -0.453 0.000 1.418 190 Q HN 0.023 nan 8.270 nan 0.000 0.411 191 I N 1.617 122.196 120.570 0.015 0.000 2.439 191 I HA 0.299 4.468 4.170 -0.002 0.000 0.285 191 I C -1.287 174.894 176.117 0.106 0.000 1.021 191 I CA -0.666 60.679 61.300 0.074 0.000 1.091 191 I CB 1.034 38.937 38.000 -0.161 0.000 1.242 191 I HN 0.509 nan 8.210 nan 0.000 0.439 192 Y N 6.048 126.501 120.300 0.255 0.000 2.477 192 Y HA 0.337 4.884 4.550 -0.004 0.000 0.349 192 Y C -0.360 175.709 175.900 0.283 0.000 0.977 192 Y CA -0.288 57.994 58.100 0.304 0.000 1.214 192 Y CB 0.633 39.288 38.460 0.326 0.000 1.124 192 Y HN 0.405 nan 8.280 nan 0.000 0.521 193 F N 2.847 122.915 119.950 0.197 0.000 2.402 193 F HA 0.411 4.936 4.527 -0.003 0.000 0.355 193 F C -0.008 175.811 175.800 0.032 0.000 1.123 193 F CA -0.768 57.262 58.000 0.051 0.000 1.021 193 F CB 0.981 39.978 39.000 -0.005 0.000 1.160 193 F HN 0.256 nan 8.300 nan 0.000 0.451 194 T N 6.068 120.645 114.554 0.039 0.000 2.845 194 T HA 0.433 4.782 4.350 -0.002 0.000 0.288 194 T C -0.109 174.494 174.700 -0.162 0.000 0.980 194 T CA -0.657 61.405 62.100 -0.063 0.000 1.071 194 T CB 0.758 69.599 68.868 -0.045 0.000 0.941 194 T HN 0.419 nan 8.240 nan 0.000 0.487 195 R N 2.653 122.962 120.500 -0.319 0.000 2.275 195 R HA 0.354 4.693 4.340 -0.002 0.000 0.326 195 R C -0.551 175.580 176.300 -0.283 0.000 0.973 195 R CA -0.791 55.039 56.100 -0.450 0.000 0.854 195 R CB 0.822 30.504 30.300 -1.029 0.000 1.156 195 R HN 0.458 nan 8.270 nan 0.000 0.487 196 I N 3.028 123.550 120.570 -0.079 0.000 2.308 196 I HA -0.004 4.165 4.170 -0.002 0.000 0.293 196 I C 0.762 177.000 176.117 0.203 0.000 1.078 196 I CA -0.052 61.152 61.300 -0.161 0.000 1.292 196 I CB 0.251 37.879 38.000 -0.620 0.000 1.423 196 I HN 0.568 nan 8.210 nan 0.000 0.493 197 N N 5.609 124.405 118.700 0.161 0.000 2.892 197 N HA 0.270 5.009 4.740 -0.002 0.000 0.300 197 N C 0.038 175.593 175.510 0.074 0.000 1.211 197 N CA -0.125 53.044 53.050 0.200 0.000 1.158 197 N CB 0.136 38.696 38.487 0.121 0.000 1.455 197 N HN 0.874 nan 8.380 nan 0.000 0.524 198 G N 0.160 108.995 108.800 0.059 0.000 2.702 198 G HA2 0.546 4.505 3.960 -0.002 0.000 0.296 198 G HA3 0.546 4.505 3.960 -0.002 0.000 0.296 198 G C -1.700 173.087 174.900 -0.188 0.000 1.463 198 G CA -0.597 44.460 45.100 -0.071 0.000 0.890 198 G HN 0.426 nan 8.290 nan 0.000 0.534 199 A N 0.355 122.909 122.820 -0.443 0.000 2.312 199 A HA 0.979 5.298 4.320 -0.002 0.000 0.328 199 A C -1.295 175.929 177.584 -0.601 0.000 1.158 199 A CA -0.524 51.323 52.037 -0.317 0.000 0.821 199 A CB 0.844 19.717 19.000 -0.213 0.000 1.170 199 A HN 0.934 nan 8.150 nan 0.000 0.490 200 Y N -0.350 119.996 120.300 0.078 0.000 2.656 200 Y HA 0.445 4.994 4.550 -0.002 0.000 0.334 200 Y C -2.646 173.291 175.900 0.062 0.000 1.179 200 Y CA -1.945 56.204 58.100 0.081 0.000 1.050 200 Y CB 1.689 40.231 38.460 0.137 0.000 1.308 200 Y HN 0.445 nan 8.280 nan 0.000 0.456 201 P HA 0.305 nan 4.420 nan 0.000 0.271 201 P C -1.150 176.202 177.300 0.086 0.000 1.218 201 P CA 0.031 63.202 63.100 0.119 0.000 0.780 201 P CB 0.516 32.262 31.700 0.078 0.000 0.901 202 C N 1.827 121.163 119.300 0.061 0.000 2.891 202 C HA 0.298 4.757 4.460 -0.002 0.000 0.342 202 C C 0.200 175.075 174.990 -0.191 0.000 1.126 202 C CA -0.313 58.640 59.018 -0.108 0.000 1.322 202 C CB 1.711 29.358 27.740 -0.154 0.000 1.763 202 C HN 0.666 nan 8.230 nan 0.000 0.491 203 D N 0.166 120.374 120.400 -0.320 0.000 2.469 203 D HA 0.262 4.901 4.640 -0.002 0.000 0.215 203 D C -0.179 175.879 176.300 -0.403 0.000 1.154 203 D CA 0.106 53.982 54.000 -0.206 0.000 0.832 203 D CB 0.305 41.063 40.800 -0.070 0.000 1.008 203 D HN 0.256 nan 8.370 nan 0.000 0.506 204 V N 0.683 120.100 119.914 -0.829 0.000 2.686 204 V HA 0.543 4.662 4.120 -0.002 0.000 0.306 204 V C -1.247 174.294 176.094 -0.921 0.000 1.065 204 V CA -0.844 61.092 62.300 -0.607 0.000 0.894 204 V CB 1.710 33.383 31.823 -0.250 0.000 1.004 204 V HN -0.035 nan 8.190 nan 0.000 0.424 205 F N 2.587 122.606 119.950 0.115 0.000 2.593 205 F HA 0.604 5.129 4.527 -0.002 0.000 0.320 205 F C -0.352 175.574 175.800 0.210 0.000 1.060 205 F CA -0.965 57.136 58.000 0.169 0.000 0.940 205 F CB 1.492 40.578 39.000 0.142 0.000 1.268 205 F HN 0.426 nan 8.300 nan 0.000 0.475 206 F N 5.421 125.551 119.950 0.299 0.000 2.543 206 F HA 0.300 4.825 4.527 -0.003 0.000 0.375 206 F C -1.849 174.101 175.800 0.251 0.000 1.075 206 F CA -2.335 55.797 58.000 0.220 0.000 1.225 206 F CB 0.204 39.325 39.000 0.201 0.000 1.099 206 F HN 0.155 nan 8.300 nan 0.000 0.561 207 P HA 0.000 nan 4.420 nan 0.000 0.269 207 P C -0.884 176.377 177.300 -0.065 0.000 1.209 207 P CA -0.128 62.856 63.100 -0.193 0.000 0.776 207 P CB 0.780 32.362 31.700 -0.196 0.000 0.876 208 E N 1.696 121.945 120.200 0.081 0.000 2.366 208 E HA 0.452 4.801 4.350 -0.002 0.000 0.266 208 E C -0.604 176.118 176.600 0.202 0.000 1.051 208 E CA 0.022 56.498 56.400 0.126 0.000 0.884 208 E CB 0.047 29.772 29.700 0.041 0.000 1.006 208 E HN 0.382 nan 8.360 nan 0.000 0.417 209 F N 0.061 120.042 119.950 0.052 0.000 2.686 209 F HA 0.387 4.914 4.527 -0.001 0.000 0.311 209 F C -0.785 175.073 175.800 0.095 0.000 1.128 209 F CA -1.566 56.478 58.000 0.073 0.000 0.946 209 F CB 0.703 39.755 39.000 0.087 0.000 1.336 209 F HN 0.199 nan 8.300 nan 0.000 0.457 210 D N 1.720 122.224 120.400 0.174 0.000 2.349 210 D HA 0.082 4.721 4.640 -0.002 0.000 0.266 210 D C 0.527 176.916 176.300 0.148 0.000 1.293 210 D CA 0.454 54.505 54.000 0.084 0.000 0.926 210 D CB 0.692 41.582 40.800 0.149 0.000 1.090 210 D HN 0.709 nan 8.370 nan 0.000 0.502 211 E N 1.471 121.587 120.200 -0.140 0.000 2.511 211 E HA -0.087 4.262 4.350 -0.002 0.000 0.196 211 E C 1.543 178.253 176.600 0.184 0.000 1.066 211 E CA 0.270 56.661 56.400 -0.014 0.000 0.871 211 E CB 0.167 29.728 29.700 -0.231 0.000 0.863 211 E HN 0.530 nan 8.360 nan 0.000 0.520 212 S N 0.941 116.722 115.700 0.134 0.000 2.470 212 S HA -0.121 4.348 4.470 -0.002 0.000 0.225 212 S C 1.734 176.402 174.600 0.115 0.000 1.006 212 S CA 0.516 58.781 58.200 0.108 0.000 0.934 212 S CB -0.198 63.038 63.200 0.059 0.000 0.778 212 S HN 0.374 nan 8.310 nan 0.000 0.517 213 E N -0.305 119.982 120.200 0.145 0.000 2.502 213 E HA 0.219 4.568 4.350 -0.002 0.000 0.194 213 E C -0.437 176.035 176.600 -0.213 0.000 1.062 213 E CA -0.084 56.293 56.400 -0.039 0.000 0.867 213 E CB -0.205 29.432 29.700 -0.105 0.000 0.888 213 E HN 0.564 nan 8.360 nan 0.000 0.510 214 F N 1.217 121.274 119.950 0.178 0.000 2.611 214 F HA 0.514 5.042 4.527 0.001 0.000 0.324 214 F C 0.018 175.940 175.800 0.203 0.000 1.061 214 F CA -1.237 56.887 58.000 0.206 0.000 0.954 214 F CB 1.826 41.003 39.000 0.295 0.000 1.301 214 F HN -0.158 nan 8.300 nan 0.000 0.482 215 R N 0.093 120.831 120.500 0.396 0.000 2.626 215 R HA 0.686 5.025 4.340 -0.002 0.000 0.274 215 R C -1.796 174.557 176.300 0.089 0.000 1.031 215 R CA -1.071 55.160 56.100 0.219 0.000 0.898 215 R CB 1.425 31.787 30.300 0.104 0.000 1.222 215 R HN 0.547 nan 8.270 nan 0.000 0.455 216 V N 0.643 120.492 119.914 -0.109 0.000 2.485 216 V HA 0.198 4.317 4.120 -0.002 0.000 0.287 216 V C 0.830 176.808 176.094 -0.194 0.000 1.022 216 V CA 0.585 62.658 62.300 -0.377 0.000 1.067 216 V CB 0.647 32.190 31.823 -0.466 0.000 0.967 216 V HN 1.033 nan 8.190 nan 0.000 0.479 217 T N 0.888 115.332 114.554 -0.183 0.000 2.990 217 T HA 0.296 4.645 4.350 -0.002 0.000 0.250 217 T C 0.693 175.335 174.700 -0.097 0.000 1.041 217 T CA 0.341 62.379 62.100 -0.104 0.000 1.010 217 T CB 0.150 68.975 68.868 -0.072 0.000 1.003 217 T HN 0.688 nan 8.240 nan 0.000 0.499 218 S N 0.727 116.348 115.700 -0.131 0.000 2.619 218 S HA 0.648 5.117 4.470 -0.002 0.000 0.280 218 S C -1.197 173.353 174.600 -0.083 0.000 1.150 218 S CA -0.696 57.461 58.200 -0.071 0.000 0.978 218 S CB 2.330 65.515 63.200 -0.025 0.000 1.041 218 S HN 0.212 nan 8.310 nan 0.000 0.485 219 V N 3.082 122.968 119.914 -0.046 0.000 2.398 219 V HA 0.465 4.584 4.120 -0.002 0.000 0.282 219 V C 0.431 176.535 176.094 0.017 0.000 1.014 219 V CA -0.801 61.470 62.300 -0.048 0.000 0.838 219 V CB 1.239 33.015 31.823 -0.078 0.000 1.018 219 V HN 0.947 nan 8.190 nan 0.000 0.432 220 S N 4.050 119.795 115.700 0.075 0.000 2.617 220 S HA 0.419 4.888 4.470 -0.002 0.000 0.259 220 S C 0.118 174.794 174.600 0.127 0.000 1.301 220 S CA -0.561 57.738 58.200 0.165 0.000 0.984 220 S CB 0.929 64.335 63.200 0.344 0.000 0.954 220 S HN 0.646 nan 8.310 nan 0.000 0.572 221 E N 0.011 120.312 120.200 0.169 0.000 2.391 221 E HA 0.257 4.606 4.350 -0.002 0.000 0.255 221 E C -0.220 176.428 176.600 0.079 0.000 1.187 221 E CA -0.457 55.977 56.400 0.056 0.000 0.941 221 E CB 0.530 30.209 29.700 -0.034 0.000 1.010 221 E HN 0.477 nan 8.360 nan 0.000 0.458 222 V N 1.591 121.481 119.914 -0.040 0.000 2.649 222 V HA 0.095 4.214 4.120 -0.002 0.000 0.292 222 V C -0.616 175.412 176.094 -0.111 0.000 1.055 222 V CA 0.056 62.342 62.300 -0.023 0.000 1.023 222 V CB 0.036 31.828 31.823 -0.052 0.000 0.992 222 V HN 0.432 nan 8.190 nan 0.000 0.480 223 Y N 1.920 122.156 120.300 -0.107 0.000 2.524 223 Y HA 0.410 4.959 4.550 -0.001 0.000 0.344 223 Y C 0.261 176.125 175.900 -0.061 0.000 1.012 223 Y CA -1.195 56.873 58.100 -0.054 0.000 1.068 223 Y CB 1.614 40.064 38.460 -0.016 0.000 1.249 223 Y HN 0.615 nan 8.280 nan 0.000 0.468 224 N N 0.629 119.392 118.700 0.106 0.000 2.524 224 N HA 0.296 5.035 4.740 -0.002 0.000 0.261 224 N C -1.481 174.075 175.510 0.077 0.000 0.998 224 N CA -0.139 52.946 53.050 0.057 0.000 0.915 224 N CB 0.612 39.112 38.487 0.022 0.000 1.187 224 N HN 0.500 nan 8.380 nan 0.000 0.507 225 S N 3.544 119.279 115.700 0.059 0.000 2.474 225 S HA 0.196 4.665 4.470 -0.002 0.000 0.320 225 S C 0.010 174.640 174.600 0.050 0.000 1.067 225 S CA -0.317 57.919 58.200 0.060 0.000 1.127 225 S CB -0.091 63.135 63.200 0.042 0.000 0.971 225 S HN 0.722 nan 8.310 nan 0.000 0.472 226 K N 3.237 123.668 120.400 0.051 0.000 3.069 226 K HA -0.241 4.078 4.320 -0.002 0.000 0.267 226 K C 0.986 177.612 176.600 0.044 0.000 1.082 226 K CA 0.715 57.031 56.287 0.048 0.000 0.782 226 K CB -1.857 30.676 32.500 0.056 0.000 1.230 226 K HN 1.232 nan 8.250 nan 0.000 0.488 227 G N -1.468 107.353 108.800 0.036 0.000 2.308 227 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.221 227 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.221 227 G C 0.219 175.135 174.900 0.027 0.000 1.032 227 G CA 0.117 45.234 45.100 0.029 0.000 0.623 227 G HN 0.291 nan 8.290 nan 0.000 0.506 228 T N 2.825 117.400 114.554 0.035 0.000 2.869 228 T HA 0.542 4.891 4.350 -0.002 0.000 0.295 228 T C 0.696 175.398 174.700 0.004 0.000 0.987 228 T CA 0.606 62.723 62.100 0.029 0.000 1.109 228 T CB 1.519 70.419 68.868 0.054 0.000 0.932 228 T HN 0.909 nan 8.240 nan 0.000 0.518 229 T N 1.264 115.815 114.554 -0.005 0.000 2.927 229 T HA 0.792 5.141 4.350 -0.002 0.000 0.281 229 T C -0.272 174.383 174.700 -0.075 0.000 0.998 229 T CA -1.052 61.034 62.100 -0.022 0.000 1.019 229 T CB 0.605 69.465 68.868 -0.013 0.000 1.061 229 T HN 0.729 nan 8.240 nan 0.000 0.518 230 L N -1.263 119.879 121.223 -0.135 0.000 2.653 230 L HA 0.862 5.201 4.340 -0.002 0.000 0.257 230 L C -2.089 174.504 176.870 -0.462 0.000 0.969 230 L CA -1.213 53.442 54.840 -0.308 0.000 0.869 230 L CB 2.263 44.084 42.059 -0.397 0.000 1.439 230 L HN 0.802 nan 8.230 nan 0.000 0.414 231 D N 0.154 120.164 120.400 -0.650 0.000 2.559 231 D HA 0.652 5.291 4.640 -0.002 0.000 0.250 231 D C -1.349 174.352 176.300 -0.999 0.000 1.135 231 D CA -0.421 53.142 54.000 -0.729 0.000 0.955 231 D CB 1.650 42.260 40.800 -0.317 0.000 1.442 231 D HN 0.427 nan 8.370 nan 0.000 0.471 232 F N -0.142 119.670 119.950 -0.229 0.000 2.445 232 F HA 0.446 4.972 4.527 -0.002 0.000 0.348 232 F C -0.302 175.436 175.800 -0.103 0.000 1.125 232 F CA -0.824 57.022 58.000 -0.256 0.000 0.983 232 F CB 1.385 40.068 39.000 -0.529 0.000 1.198 232 F HN 0.034 nan 8.300 nan 0.000 0.436 233 L N 3.830 125.102 121.223 0.082 0.000 2.331 233 L HA 0.823 5.162 4.340 -0.002 0.000 0.275 233 L C -0.674 176.198 176.870 0.003 0.000 1.022 233 L CA -1.190 53.634 54.840 -0.027 0.000 0.812 233 L CB 1.971 43.959 42.059 -0.118 0.000 1.257 233 L HN 0.247 nan 8.230 nan 0.000 0.435 234 V N 2.009 121.821 119.914 -0.170 0.000 2.483 234 V HA 0.401 4.520 4.120 -0.002 0.000 0.297 234 V C -1.039 174.888 176.094 -0.278 0.000 1.027 234 V CA -0.673 61.492 62.300 -0.225 0.000 0.855 234 V CB 1.543 33.179 31.823 -0.312 0.000 0.995 234 V HN 0.399 nan 8.190 nan 0.000 0.424 235 Y N 1.584 121.793 120.300 -0.151 0.000 2.420 235 Y HA 0.718 5.266 4.550 -0.004 0.000 0.334 235 Y C 0.693 176.622 175.900 0.048 0.000 1.094 235 Y CA -0.530 57.554 58.100 -0.027 0.000 1.126 235 Y CB 2.186 40.614 38.460 -0.054 0.000 1.217 235 Y HN 0.601 nan 8.280 nan 0.000 0.462 236 S N 1.489 117.373 115.700 0.307 0.000 2.542 236 S HA 0.424 4.893 4.470 -0.002 0.000 0.293 236 S C -0.903 173.842 174.600 0.241 0.000 1.089 236 S CA -1.278 57.057 58.200 0.224 0.000 0.961 236 S CB 1.791 65.022 63.200 0.051 0.000 1.062 236 S HN 0.512 nan 8.310 nan 0.000 0.483 237 K N 1.557 121.980 120.400 0.039 0.000 2.436 237 K HA 0.308 4.627 4.320 -0.002 0.000 0.275 237 K C -0.322 176.168 176.600 -0.182 0.000 0.999 237 K CA -0.039 56.040 56.287 -0.348 0.000 0.980 237 K CB 0.130 32.463 32.500 -0.279 0.000 0.919 237 K HN 0.394 nan 8.250 nan 0.000 0.484 238 V N 0.000 119.780 119.914 -0.223 0.000 2.409 238 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 238 V CA 0.000 62.240 62.300 -0.100 0.000 1.235 238 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 238 V HN 0.000 nan 8.190 nan 0.000 0.556