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 3f91_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFSRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKFRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.079 176.094 -0.025 0.000 1.182 1 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 1 V CB 0.000 31.800 31.823 -0.037 0.000 1.184 2 G N 1.878 110.660 108.800 -0.031 0.000 2.783 2 G HA2 0.534 4.496 3.960 0.004 0.000 0.182 2 G HA3 0.534 4.496 3.960 0.004 0.000 0.182 2 G C 0.487 175.343 174.900 -0.073 0.000 1.516 2 G CA 0.310 45.389 45.100 -0.035 0.000 1.079 2 G HN 1.283 nan 8.290 nan 0.000 0.573 3 S N -1.058 114.577 115.700 -0.108 0.000 2.579 3 S HA 0.345 4.818 4.470 0.004 0.000 0.275 3 S C -0.284 174.169 174.600 -0.245 0.000 1.345 3 S CA -0.429 57.660 58.200 -0.185 0.000 1.031 3 S CB 1.201 64.275 63.200 -0.210 0.000 0.892 3 S HN 0.549 nan 8.310 nan 0.000 0.529 4 L N 2.509 123.591 121.223 -0.236 0.000 2.295 4 L HA 0.582 4.924 4.340 0.004 0.000 0.285 4 L C -0.698 176.020 176.870 -0.253 0.000 1.035 4 L CA -0.080 54.629 54.840 -0.219 0.000 0.806 4 L CB 0.681 42.677 42.059 -0.105 0.000 1.214 4 L HN 0.844 nan 8.230 nan 0.000 0.426 5 N N 3.377 121.884 118.700 -0.323 0.000 2.331 5 N HA 0.439 5.181 4.740 0.004 0.000 0.280 5 N C -1.630 173.888 175.510 0.013 0.000 1.155 5 N CA -0.477 52.403 53.050 -0.283 0.000 0.822 5 N CB 1.824 39.698 38.487 -1.022 0.000 1.619 5 N HN 0.450 nan 8.380 nan 0.000 0.476 6 C N 1.191 120.650 119.300 0.265 0.000 2.435 6 C HA 0.688 5.151 4.460 0.004 0.000 0.333 6 C C 0.393 175.750 174.990 0.611 0.000 1.202 6 C CA -0.614 58.689 59.018 0.475 0.000 1.830 6 C CB 0.453 28.471 27.740 0.464 0.000 2.326 6 C HN 0.690 nan 8.230 nan 0.000 0.507 7 I N 2.278 123.255 120.570 0.678 0.000 2.619 7 I HA 0.815 4.987 4.170 0.004 0.000 0.292 7 I C -1.264 175.129 176.117 0.460 0.000 1.100 7 I CA -0.214 61.435 61.300 0.582 0.000 1.043 7 I CB 1.509 39.830 38.000 0.535 0.000 1.239 7 I HN 0.501 nan 8.210 nan 0.000 0.420 8 V N 6.288 126.343 119.914 0.234 0.000 3.147 8 V HA 0.867 4.989 4.120 0.004 0.000 0.299 8 V C -1.311 174.810 176.094 0.045 0.000 1.302 8 V CA -0.184 62.146 62.300 0.050 0.000 1.015 8 V CB 2.178 33.685 31.823 -0.527 0.000 1.086 8 V HN 0.886 nan 8.190 nan 0.000 0.437 9 A N 3.979 126.857 122.820 0.097 0.000 2.342 9 A HA 0.909 5.232 4.320 0.004 0.000 0.323 9 A C -1.180 176.495 177.584 0.151 0.000 1.125 9 A CA -0.469 51.615 52.037 0.078 0.000 0.785 9 A CB 1.747 20.826 19.000 0.131 0.000 1.221 9 A HN 1.609 nan 8.150 nan 0.000 0.463 10 V N 2.925 122.811 119.914 -0.046 0.000 2.733 10 V HA 0.630 4.753 4.120 0.004 0.000 0.306 10 V C 0.303 176.363 176.094 -0.056 0.000 1.084 10 V CA 0.095 62.421 62.300 0.044 0.000 0.905 10 V CB 2.152 33.915 31.823 -0.100 0.000 1.010 10 V HN 1.461 nan 8.190 nan 0.000 0.424 11 S N 4.566 120.343 115.700 0.130 0.000 2.617 11 S HA 0.240 4.712 4.470 0.004 0.000 0.259 11 S C 0.867 175.534 174.600 0.113 0.000 1.301 11 S CA 0.065 58.338 58.200 0.121 0.000 0.984 11 S CB 0.941 64.399 63.200 0.430 0.000 0.954 11 S HN 0.821 nan 8.310 nan 0.000 0.572 12 Q N 1.123 120.976 119.800 0.088 0.000 2.181 12 Q HA -0.143 4.199 4.340 0.004 0.000 0.205 12 Q C 1.062 177.128 176.000 0.109 0.000 0.980 12 Q CA 1.492 57.336 55.803 0.067 0.000 0.862 12 Q CB -0.446 28.309 28.738 0.028 0.000 0.905 12 Q HN 0.879 nan 8.270 nan 0.000 0.429 13 N N -0.138 118.661 118.700 0.165 0.000 2.322 13 N HA -0.013 4.729 4.740 0.004 0.000 0.216 13 N C -0.017 175.702 175.510 0.349 0.000 1.144 13 N CA 0.202 53.383 53.050 0.218 0.000 0.830 13 N CB 0.391 39.019 38.487 0.235 0.000 1.034 13 N HN 0.095 nan 8.380 nan 0.000 0.484 14 M N -1.846 117.934 119.600 0.302 0.000 2.899 14 M HA -0.116 4.366 4.480 0.004 0.000 0.195 14 M C 0.401 176.964 176.300 0.438 0.000 0.603 14 M CA 0.618 56.141 55.300 0.371 0.000 0.712 14 M CB -2.369 30.451 32.600 0.366 0.000 2.569 14 M HN 0.366 nan 8.290 nan 0.000 0.406 15 G N 1.105 110.078 108.800 0.288 0.000 2.390 15 G HA2 0.586 4.548 3.960 0.004 0.000 0.270 15 G HA3 0.586 4.548 3.960 0.004 0.000 0.270 15 G C 0.973 175.925 174.900 0.085 0.000 1.211 15 G CA -0.095 44.967 45.100 -0.064 0.000 0.842 15 G HN 0.722 nan 8.290 nan 0.000 0.519 16 I N -0.233 120.284 120.570 -0.089 0.000 4.526 16 I HA 0.561 4.733 4.170 0.004 0.000 0.330 16 I C 0.594 176.565 176.117 -0.243 0.000 1.323 16 I CA -0.242 61.044 61.300 -0.022 0.000 1.218 16 I CB 0.989 39.084 38.000 0.159 0.000 1.233 16 I HN 0.587 nan 8.210 nan 0.000 0.430 17 G N 1.334 109.953 108.800 -0.301 0.000 2.673 17 G HA2 0.529 4.491 3.960 0.004 0.000 0.292 17 G HA3 0.529 4.491 3.960 0.004 0.000 0.292 17 G C -2.078 172.660 174.900 -0.269 0.000 1.450 17 G CA -0.673 44.251 45.100 -0.294 0.000 0.837 17 G HN 0.106 nan 8.290 nan 0.000 0.505 18 K N 0.835 121.101 120.400 -0.222 0.000 2.588 18 K HA 0.330 4.652 4.320 0.004 0.000 0.250 18 K C -0.168 176.366 176.600 -0.109 0.000 0.972 18 K CA -0.686 55.513 56.287 -0.147 0.000 0.821 18 K CB 0.789 33.209 32.500 -0.133 0.000 1.249 18 K HN 0.485 nan 8.250 nan 0.000 0.442 19 N N 2.424 121.084 118.700 -0.066 0.000 2.721 19 N HA -0.213 4.530 4.740 0.004 0.000 0.249 19 N C 0.432 175.908 175.510 -0.055 0.000 1.072 19 N CA 1.681 54.703 53.050 -0.048 0.000 0.710 19 N CB -1.341 37.122 38.487 -0.040 0.000 0.993 19 N HN 1.108 nan 8.380 nan 0.000 0.547 20 G N -1.502 107.261 108.800 -0.061 0.000 2.143 20 G HA2 -0.302 3.661 3.960 0.004 0.000 0.248 20 G HA3 -0.302 3.661 3.960 0.004 0.000 0.248 20 G C -0.300 174.550 174.900 -0.082 0.000 0.991 20 G CA 0.642 45.711 45.100 -0.052 0.000 0.689 20 G HN 0.713 nan 8.290 nan 0.000 0.522 21 D N -1.122 119.202 120.400 -0.126 0.000 2.636 21 D HA 0.610 5.252 4.640 0.004 0.000 0.275 21 D C 0.737 176.866 176.300 -0.284 0.000 1.130 21 D CA -0.819 53.078 54.000 -0.171 0.000 1.031 21 D CB 0.845 41.558 40.800 -0.145 0.000 1.451 21 D HN 0.090 nan 8.370 nan 0.000 0.505 22 L N 1.569 122.558 121.223 -0.390 0.000 2.461 22 L HA 0.212 4.555 4.340 0.004 0.000 0.272 22 L C -1.317 175.042 176.870 -0.851 0.000 1.197 22 L CA -1.225 53.151 54.840 -0.773 0.000 0.836 22 L CB 0.483 41.947 42.059 -0.991 0.000 1.105 22 L HN 0.353 nan 8.230 nan 0.000 0.477 23 P HA -0.071 nan 4.420 nan 0.000 0.226 23 P C -0.863 176.093 177.300 -0.574 0.000 1.153 23 P CA 0.757 63.493 63.100 -0.606 0.000 0.777 23 P CB 0.122 31.622 31.700 -0.334 0.000 0.794 24 W N -1.678 119.243 121.300 -0.632 0.000 2.736 24 W HA 0.688 5.349 4.660 0.001 0.000 0.355 24 W C -2.802 173.472 176.519 -0.409 0.000 1.102 24 W CA -3.183 53.639 57.345 -0.872 0.000 1.164 24 W CB -1.154 27.509 29.460 -1.328 0.000 1.422 24 W HN -0.377 nan 8.180 nan 0.000 0.572 25 P HA 0.146 nan 4.420 nan 0.000 0.269 25 P C -2.301 175.010 177.300 0.019 0.000 1.217 25 P CA -0.827 62.274 63.100 0.001 0.000 0.783 25 P CB -0.194 31.534 31.700 0.047 0.000 0.898 26 P HA 0.061 nan 4.420 nan 0.000 0.264 26 P C -0.761 176.493 177.300 -0.077 0.000 1.193 26 P CA 0.723 63.846 63.100 0.038 0.000 0.763 26 P CB 0.160 31.999 31.700 0.231 0.000 0.810 27 L N 4.556 125.569 121.223 -0.351 0.000 2.337 27 L HA 0.364 4.707 4.340 0.004 0.000 0.269 27 L C 1.393 178.115 176.870 -0.247 0.000 1.018 27 L CA -0.667 54.008 54.840 -0.275 0.000 0.876 27 L CB 1.181 42.992 42.059 -0.413 0.000 1.236 27 L HN 0.219 nan 8.230 nan 0.000 0.436 28 R N 0.872 121.379 120.500 0.011 0.000 2.096 28 R HA -0.163 4.180 4.340 0.004 0.000 0.240 28 R C 1.757 178.152 176.300 0.159 0.000 1.139 28 R CA 1.660 57.852 56.100 0.154 0.000 0.952 28 R CB -0.286 30.096 30.300 0.136 0.000 0.854 28 R HN 0.547 nan 8.270 nan 0.000 0.436 29 N N 0.254 119.040 118.700 0.142 0.000 2.270 29 N HA -0.132 4.610 4.740 0.004 0.000 0.181 29 N C 1.512 177.186 175.510 0.272 0.000 1.016 29 N CA 0.712 53.887 53.050 0.207 0.000 0.870 29 N CB -0.114 38.506 38.487 0.221 0.000 0.979 29 N HN 0.244 nan 8.380 nan 0.000 0.431 30 E N 0.370 120.660 120.200 0.149 0.000 2.072 30 E HA -0.073 4.279 4.350 0.004 0.000 0.191 30 E C 1.459 178.175 176.600 0.194 0.000 0.985 30 E CA 0.617 57.073 56.400 0.093 0.000 0.801 30 E CB -0.121 29.296 29.700 -0.471 0.000 0.750 30 E HN 0.176 nan 8.360 nan 0.000 0.452 31 F N 1.236 121.245 119.950 0.098 0.000 2.161 31 F HA -0.106 4.428 4.527 0.010 0.000 0.300 31 F C 2.590 178.457 175.800 0.112 0.000 1.089 31 F CA 0.984 59.022 58.000 0.063 0.000 1.282 31 F CB -0.559 38.407 39.000 -0.057 0.000 1.010 31 F HN -0.009 nan 8.300 nan 0.000 0.485 32 R N -1.288 119.388 120.500 0.293 0.000 2.081 32 R HA -0.231 4.111 4.340 0.004 0.000 0.235 32 R C 2.195 178.576 176.300 0.135 0.000 1.131 32 R CA 1.767 57.972 56.100 0.175 0.000 0.960 32 R CB -0.942 29.448 30.300 0.151 0.000 0.856 32 R HN 0.357 nan 8.270 nan 0.000 0.436 33 Y N 0.637 120.982 120.300 0.074 0.000 2.128 33 Y HA -0.319 4.232 4.550 0.001 0.000 0.284 33 Y C 2.099 177.953 175.900 -0.077 0.000 1.154 33 Y CA 1.802 59.872 58.100 -0.049 0.000 1.149 33 Y CB -0.478 37.932 38.460 -0.083 0.000 0.976 33 Y HN 0.028 nan 8.280 nan 0.000 0.505 34 F N 0.601 120.516 119.950 -0.058 0.000 2.091 34 F HA -0.296 4.231 4.527 0.001 0.000 0.299 34 F C 2.393 177.991 175.800 -0.336 0.000 1.103 34 F CA 2.306 60.187 58.000 -0.198 0.000 1.228 34 F CB -0.856 38.157 39.000 0.021 0.000 0.984 34 F HN 0.036 nan 8.300 nan 0.000 0.477 35 S N 0.353 115.929 115.700 -0.207 0.000 2.356 35 S HA -0.213 4.260 4.470 0.004 0.000 0.223 35 S C 2.041 176.385 174.600 -0.427 0.000 1.032 35 S CA 1.331 59.348 58.200 -0.306 0.000 1.005 35 S CB -0.486 62.667 63.200 -0.078 0.000 0.867 35 S HN 0.431 nan 8.310 nan 0.000 0.449 36 R N 0.700 120.983 120.500 -0.361 0.000 2.080 36 R HA -0.081 4.261 4.340 0.004 0.000 0.236 36 R C 2.251 178.238 176.300 -0.523 0.000 1.137 36 R CA 1.590 57.476 56.100 -0.356 0.000 0.943 36 R CB -0.254 29.884 30.300 -0.271 0.000 0.846 36 R HN 0.262 nan 8.270 nan 0.000 0.431 37 M N 0.298 119.419 119.600 -0.798 0.000 2.086 37 M HA -0.120 4.362 4.480 0.004 0.000 0.261 37 M C 2.450 177.980 176.300 -1.284 0.000 1.067 37 M CA 2.379 57.073 55.300 -1.009 0.000 1.116 37 M CB -1.386 30.415 32.600 -1.332 0.000 1.348 37 M HN 0.361 nan 8.290 nan 0.000 0.407 38 T N -3.061 110.579 114.554 -1.523 0.000 2.904 38 T HA -0.038 4.314 4.350 0.004 0.000 0.267 38 T C 1.717 175.956 174.700 -0.769 0.000 1.059 38 T CA 1.697 62.812 62.100 -1.643 0.000 1.137 38 T CB -0.679 67.301 68.868 -1.481 0.000 0.879 38 T HN 0.296 nan 8.240 nan 0.000 0.467 39 T N 1.852 116.081 114.554 -0.542 0.000 2.937 39 T HA 0.069 4.422 4.350 0.004 0.000 0.260 39 T C 0.856 175.455 174.700 -0.168 0.000 1.051 39 T CA 0.709 62.647 62.100 -0.271 0.000 1.141 39 T CB -0.406 68.335 68.868 -0.211 0.000 0.879 39 T HN 0.426 nan 8.240 nan 0.000 0.459 40 T N 3.182 117.620 114.554 -0.192 0.000 2.761 40 T HA 0.279 4.632 4.350 0.004 0.000 0.287 40 T C 0.029 174.716 174.700 -0.021 0.000 0.931 40 T CA -0.090 61.951 62.100 -0.099 0.000 1.164 40 T CB 0.421 69.223 68.868 -0.110 0.000 0.876 40 T HN 0.139 nan 8.240 nan 0.000 0.534 41 S N 2.243 117.941 115.700 -0.004 0.000 2.437 41 S HA 0.305 4.777 4.470 0.004 0.000 0.305 41 S C 1.394 176.006 174.600 0.020 0.000 1.109 41 S CA -0.914 57.302 58.200 0.026 0.000 1.099 41 S CB 0.751 63.965 63.200 0.024 0.000 1.004 41 S HN 0.659 nan 8.310 nan 0.000 0.475 42 S N 3.312 119.031 115.700 0.032 0.000 2.481 42 S HA 0.060 4.533 4.470 0.004 0.000 0.231 42 S C 0.446 175.057 174.600 0.018 0.000 0.996 42 S CA 0.058 58.274 58.200 0.026 0.000 0.942 42 S CB -0.260 62.963 63.200 0.038 0.000 0.768 42 S HN 0.534 nan 8.310 nan 0.000 0.520 43 V N 2.682 122.606 119.914 0.017 0.000 2.378 43 V HA 0.279 4.401 4.120 0.004 0.000 0.288 43 V C -0.087 176.012 176.094 0.009 0.000 1.016 43 V CA -0.989 61.319 62.300 0.013 0.000 0.840 43 V CB 1.376 33.207 31.823 0.013 0.000 0.994 43 V HN 0.304 nan 8.190 nan 0.000 0.431 44 E N 3.008 123.212 120.200 0.007 0.000 2.442 44 E HA 0.327 4.679 4.350 0.004 0.000 0.262 44 E C 1.278 177.881 176.600 0.004 0.000 1.004 44 E CA 0.822 57.224 56.400 0.004 0.000 0.928 44 E CB 0.488 30.189 29.700 0.003 0.000 0.937 44 E HN 1.089 nan 8.360 nan 0.000 0.446 45 G N 2.477 111.279 108.800 0.003 0.000 2.155 45 G HA2 -0.323 3.640 3.960 0.004 0.000 0.257 45 G HA3 -0.323 3.640 3.960 0.004 0.000 0.257 45 G C -0.006 174.896 174.900 0.003 0.000 0.983 45 G CA 0.512 45.613 45.100 0.002 0.000 0.676 45 G HN 0.409 nan 8.290 nan 0.000 0.528 46 K N -0.557 119.846 120.400 0.005 0.000 2.340 46 K HA 0.647 4.970 4.320 0.004 0.000 0.244 46 K C -0.103 176.504 176.600 0.012 0.000 0.973 46 K CA -0.765 55.526 56.287 0.008 0.000 0.828 46 K CB 1.685 34.191 32.500 0.009 0.000 1.226 46 K HN 0.220 nan 8.250 nan 0.000 0.437 47 Q N 0.823 120.633 119.800 0.018 0.000 2.399 47 Q HA 0.336 4.678 4.340 0.004 0.000 0.276 47 Q C -0.872 175.156 176.000 0.046 0.000 1.098 47 Q CA -1.153 54.666 55.803 0.027 0.000 0.827 47 Q CB 1.779 30.533 28.738 0.027 0.000 1.386 47 Q HN 0.432 nan 8.270 nan 0.000 0.443 48 N N 1.054 119.794 118.700 0.066 0.000 2.503 48 N HA 0.250 4.992 4.740 0.004 0.000 0.267 48 N C -0.904 174.681 175.510 0.125 0.000 1.214 48 N CA -0.258 52.866 53.050 0.122 0.000 0.959 48 N CB 0.547 39.157 38.487 0.206 0.000 1.142 48 N HN 0.361 nan 8.380 nan 0.000 0.455 49 L N 1.534 122.841 121.223 0.140 0.000 2.295 49 L HA 0.472 4.815 4.340 0.004 0.000 0.285 49 L C -0.671 176.314 176.870 0.191 0.000 1.035 49 L CA -0.827 54.094 54.840 0.136 0.000 0.806 49 L CB 1.280 43.377 42.059 0.065 0.000 1.214 49 L HN 0.344 nan 8.230 nan 0.000 0.426 50 V N 3.552 123.581 119.914 0.192 0.000 2.398 50 V HA 0.618 4.740 4.120 0.004 0.000 0.286 50 V C -0.131 176.069 176.094 0.176 0.000 1.026 50 V CA -0.581 61.847 62.300 0.213 0.000 0.868 50 V CB 1.193 33.141 31.823 0.208 0.000 0.982 50 V HN 0.686 nan 8.190 nan 0.000 0.443 51 I N 6.788 127.452 120.570 0.158 0.000 2.378 51 I HA 0.682 4.854 4.170 0.004 0.000 0.291 51 I C -0.028 176.145 176.117 0.095 0.000 0.992 51 I CA -0.491 60.870 61.300 0.101 0.000 1.154 51 I CB 1.786 39.822 38.000 0.060 0.000 1.315 51 I HN 0.876 nan 8.210 nan 0.000 0.448 52 M N 4.267 123.910 119.600 0.072 0.000 2.520 52 M HA 0.670 5.152 4.480 0.004 0.000 0.283 52 M C -0.454 175.866 176.300 0.035 0.000 1.237 52 M CA -0.678 54.654 55.300 0.054 0.000 0.885 52 M CB 1.851 34.521 32.600 0.118 0.000 1.727 52 M HN 0.493 nan 8.290 nan 0.000 0.468 53 G N 1.375 110.183 108.800 0.013 0.000 2.664 53 G HA2 0.153 4.115 3.960 0.004 0.000 0.242 53 G HA3 0.153 4.115 3.960 0.004 0.000 0.242 53 G C 0.252 175.205 174.900 0.087 0.000 1.225 53 G CA -0.259 44.860 45.100 0.032 0.000 0.849 53 G HN 1.044 nan 8.290 nan 0.000 0.581 54 K N 0.069 120.533 120.400 0.106 0.000 2.057 54 K HA -0.120 4.203 4.320 0.004 0.000 0.207 54 K C 2.295 179.092 176.600 0.327 0.000 1.049 54 K CA 1.633 58.039 56.287 0.198 0.000 0.931 54 K CB -0.146 32.477 32.500 0.204 0.000 0.714 54 K HN 0.505 nan 8.250 nan 0.000 0.440 55 K N -0.148 120.390 120.400 0.230 0.000 2.097 55 K HA -0.103 4.219 4.320 0.004 0.000 0.205 55 K C 1.813 178.515 176.600 0.170 0.000 1.050 55 K CA 1.784 58.203 56.287 0.220 0.000 0.938 55 K CB -0.033 32.540 32.500 0.121 0.000 0.718 55 K HN 0.140 nan 8.250 nan 0.000 0.442 56 T N 1.042 115.664 114.554 0.114 0.000 2.652 56 T HA -0.216 4.136 4.350 0.004 0.000 0.267 56 T C 1.199 175.932 174.700 0.056 0.000 1.039 56 T CA 1.399 63.535 62.100 0.060 0.000 1.153 56 T CB -0.461 68.428 68.868 0.036 0.000 0.863 56 T HN 0.482 nan 8.240 nan 0.000 0.428 57 W N 1.393 122.631 121.300 -0.104 0.000 2.290 57 W HA -0.270 4.401 4.660 0.018 0.000 0.328 57 W C 1.646 177.994 176.519 -0.286 0.000 1.272 57 W CA 1.407 58.605 57.345 -0.245 0.000 1.262 57 W CB -0.853 28.367 29.460 -0.399 0.000 1.151 57 W HN 0.313 nan 8.180 nan 0.000 0.473 58 F N 1.574 121.548 119.950 0.038 0.000 2.451 58 F HA -0.188 4.340 4.527 0.001 0.000 0.299 58 F C 2.866 178.586 175.800 -0.134 0.000 1.101 58 F CA 1.631 59.583 58.000 -0.080 0.000 1.436 58 F CB -0.687 38.351 39.000 0.064 0.000 1.074 58 F HN -0.101 nan 8.300 nan 0.000 0.553 59 S N 0.019 115.727 115.700 0.014 0.000 2.489 59 S HA 0.012 4.485 4.470 0.004 0.000 0.228 59 S C 0.667 175.185 174.600 -0.137 0.000 0.995 59 S CA 0.063 58.233 58.200 -0.050 0.000 0.934 59 S CB -0.793 62.379 63.200 -0.046 0.000 0.771 59 S HN 0.223 nan 8.310 nan 0.000 0.522 60 I N 3.201 123.631 120.570 -0.234 0.000 2.416 60 I HA 0.300 4.473 4.170 0.004 0.000 0.288 60 I C -2.418 173.563 176.117 -0.227 0.000 1.051 60 I CA -2.626 58.513 61.300 -0.267 0.000 1.375 60 I CB 0.794 38.571 38.000 -0.371 0.000 1.407 60 I HN 0.022 nan 8.210 nan 0.000 0.516 61 P HA -0.026 nan 4.420 nan 0.000 0.265 61 P C 0.612 177.813 177.300 -0.165 0.000 1.193 61 P CA 0.055 63.105 63.100 -0.082 0.000 0.765 61 P CB 0.593 32.309 31.700 0.026 0.000 0.823 62 E N 3.281 123.366 120.200 -0.191 0.000 2.147 62 E HA -0.314 4.038 4.350 0.004 0.000 0.199 62 E C 1.557 178.007 176.600 -0.250 0.000 1.005 62 E CA 1.875 58.148 56.400 -0.212 0.000 0.810 62 E CB 0.003 29.625 29.700 -0.131 0.000 0.736 62 E HN 0.475 nan 8.360 nan 0.000 0.460 63 K N -0.688 119.504 120.400 -0.346 0.000 2.283 63 K HA -0.124 4.198 4.320 0.004 0.000 0.202 63 K C 1.093 177.349 176.600 -0.574 0.000 1.048 63 K CA 1.353 57.348 56.287 -0.486 0.000 0.948 63 K CB -0.104 32.013 32.500 -0.638 0.000 0.742 63 K HN 0.076 nan 8.250 nan 0.000 0.458 64 F N 1.500 121.342 119.950 -0.181 0.000 2.727 64 F HA 0.295 4.809 4.527 -0.020 0.000 0.302 64 F C 0.230 175.897 175.800 -0.220 0.000 1.097 64 F CA -0.548 57.342 58.000 -0.185 0.000 1.330 64 F CB 0.253 39.124 39.000 -0.215 0.000 1.084 64 F HN -0.203 nan 8.300 nan 0.000 0.578 65 R N 1.959 122.354 120.500 -0.175 0.000 2.407 65 R HA 0.349 4.691 4.340 0.004 0.000 0.303 65 R C -2.375 173.866 176.300 -0.099 0.000 0.981 65 R CA -1.795 54.121 56.100 -0.307 0.000 0.905 65 R CB 0.460 30.322 30.300 -0.731 0.000 1.099 65 R HN -0.109 nan 8.270 nan 0.000 0.459 66 P HA 0.025 nan 4.420 nan 0.000 0.272 66 P C -0.224 177.109 177.300 0.055 0.000 1.230 66 P CA -0.272 62.875 63.100 0.078 0.000 0.788 66 P CB 0.722 32.424 31.700 0.002 0.000 0.949 67 L N 1.840 123.113 121.223 0.083 0.000 2.654 67 L HA -0.030 4.312 4.340 0.004 0.000 0.271 67 L C 1.517 178.446 176.870 0.099 0.000 1.169 67 L CA 0.040 54.934 54.840 0.090 0.000 0.947 67 L CB -0.687 41.441 42.059 0.115 0.000 1.232 67 L HN 0.438 nan 8.230 nan 0.000 0.486 68 K N 2.555 123.004 120.400 0.082 0.000 2.436 68 K HA 0.237 4.559 4.320 0.004 0.000 0.275 68 K C 1.003 177.634 176.600 0.052 0.000 0.999 68 K CA 0.182 56.516 56.287 0.077 0.000 0.980 68 K CB 0.421 32.959 32.500 0.064 0.000 0.919 68 K HN 0.727 nan 8.250 nan 0.000 0.484 69 G N 1.909 110.746 108.800 0.061 0.000 2.168 69 G HA2 -0.319 3.643 3.960 0.004 0.000 0.263 69 G HA3 -0.319 3.643 3.960 0.004 0.000 0.263 69 G C -0.296 174.626 174.900 0.037 0.000 0.977 69 G CA 0.550 45.670 45.100 0.033 0.000 0.659 69 G HN 0.688 nan 8.290 nan 0.000 0.533 70 R N -0.949 119.599 120.500 0.081 0.000 2.750 70 R HA 0.685 5.028 4.340 0.004 0.000 0.281 70 R C 0.025 176.448 176.300 0.206 0.000 0.972 70 R CA -1.028 55.133 56.100 0.102 0.000 0.912 70 R CB 1.553 31.893 30.300 0.068 0.000 1.187 70 R HN 0.175 nan 8.270 nan 0.000 0.464 71 I N 1.978 122.671 120.570 0.204 0.000 2.416 71 I HA 0.104 4.277 4.170 0.004 0.000 0.288 71 I C -0.030 176.325 176.117 0.398 0.000 1.051 71 I CA 0.089 61.590 61.300 0.335 0.000 1.375 71 I CB 0.577 38.712 38.000 0.226 0.000 1.407 71 I HN 0.361 nan 8.210 nan 0.000 0.516 72 N N 7.902 126.935 118.700 0.555 0.000 2.469 72 N HA 0.390 5.132 4.740 0.004 0.000 0.253 72 N C -1.086 174.530 175.510 0.176 0.000 0.970 72 N CA -0.506 52.697 53.050 0.254 0.000 0.940 72 N CB 2.182 40.748 38.487 0.130 0.000 1.128 72 N HN 0.423 nan 8.380 nan 0.000 0.503 73 L N 3.429 124.745 121.223 0.154 0.000 2.313 73 L HA 0.487 4.829 4.340 0.004 0.000 0.283 73 L C -0.930 175.936 176.870 -0.007 0.000 1.013 73 L CA -0.711 54.190 54.840 0.102 0.000 0.816 73 L CB 1.381 43.508 42.059 0.114 0.000 1.236 73 L HN 0.122 nan 8.230 nan 0.000 0.419 74 V N 5.926 125.770 119.914 -0.117 0.000 2.472 74 V HA 0.373 4.495 4.120 0.004 0.000 0.290 74 V C 0.099 176.151 176.094 -0.071 0.000 1.037 74 V CA -0.584 61.627 62.300 -0.147 0.000 0.908 74 V CB 1.706 33.295 31.823 -0.389 0.000 0.985 74 V HN 0.593 nan 8.190 nan 0.000 0.454 75 L N 4.091 125.295 121.223 -0.031 0.000 2.275 75 L HA 0.705 5.047 4.340 0.004 0.000 0.288 75 L C 0.114 176.982 176.870 -0.003 0.000 1.046 75 L CA 0.256 55.089 54.840 -0.013 0.000 0.805 75 L CB 1.450 43.507 42.059 -0.003 0.000 1.193 75 L HN 0.747 nan 8.230 nan 0.000 0.426 76 S N 2.354 118.053 115.700 -0.002 0.000 2.560 76 S HA 0.387 4.860 4.470 0.004 0.000 0.283 76 S C 0.072 174.678 174.600 0.009 0.000 1.141 76 S CA -0.743 57.465 58.200 0.013 0.000 0.902 76 S CB 1.508 64.721 63.200 0.021 0.000 1.104 76 S HN 0.718 nan 8.310 nan 0.000 0.454 77 R N 1.913 122.422 120.500 0.014 0.000 2.265 77 R HA 0.224 4.567 4.340 0.004 0.000 0.194 77 R C 1.372 177.679 176.300 0.012 0.000 0.931 77 R CA 0.366 56.473 56.100 0.011 0.000 1.032 77 R CB 0.176 30.483 30.300 0.012 0.000 0.980 77 R HN 0.662 nan 8.270 nan 0.000 0.497 78 E N 0.814 121.024 120.200 0.016 0.000 2.086 78 E HA 0.031 4.383 4.350 0.004 0.000 0.190 78 E C 0.286 176.894 176.600 0.014 0.000 0.975 78 E CA 0.296 56.705 56.400 0.015 0.000 0.813 78 E CB 0.199 29.909 29.700 0.018 0.000 0.768 78 E HN 0.153 nan 8.360 nan 0.000 0.457 79 L N 1.693 122.927 121.223 0.018 0.000 2.461 79 L HA 0.017 4.359 4.340 0.004 0.000 0.272 79 L C 1.396 178.267 176.870 0.002 0.000 1.197 79 L CA 0.155 55.003 54.840 0.014 0.000 0.836 79 L CB 0.420 42.487 42.059 0.014 0.000 1.105 79 L HN -0.021 nan 8.230 nan 0.000 0.477 80 K N 1.519 121.918 120.400 -0.001 0.000 2.360 80 K HA 0.132 4.455 4.320 0.004 0.000 0.196 80 K C -0.073 176.520 176.600 -0.012 0.000 1.049 80 K CA 0.299 56.584 56.287 -0.004 0.000 1.049 80 K CB 0.753 33.252 32.500 -0.002 0.000 0.881 80 K HN 0.740 nan 8.250 nan 0.000 0.542 81 E N 0.361 120.547 120.200 -0.022 0.000 2.430 81 E HA 0.371 4.723 4.350 0.004 0.000 0.279 81 E C -3.088 173.467 176.600 -0.074 0.000 1.003 81 E CA -2.418 53.957 56.400 -0.041 0.000 0.801 81 E CB 1.360 31.037 29.700 -0.037 0.000 1.313 81 E HN -0.310 nan 8.360 nan 0.000 0.459 82 P HA 0.135 nan 4.420 nan 0.000 0.265 82 P C -2.395 174.777 177.300 -0.214 0.000 1.193 82 P CA -0.596 62.374 63.100 -0.216 0.000 0.765 82 P CB -0.296 31.252 31.700 -0.253 0.000 0.823 83 P HA -0.058 nan 4.420 nan 0.000 0.269 83 P C -0.214 177.016 177.300 -0.118 0.000 1.211 83 P CA 0.049 63.044 63.100 -0.175 0.000 0.781 83 P CB 0.214 31.643 31.700 -0.452 0.000 0.877 84 Q N 1.160 120.998 119.800 0.063 0.000 2.308 84 Q HA 0.113 4.456 4.340 0.004 0.000 0.313 84 Q C 1.132 177.223 176.000 0.153 0.000 1.075 84 Q CA 1.285 57.139 55.803 0.084 0.000 0.995 84 Q CB -0.733 28.079 28.738 0.123 0.000 1.107 84 Q HN 0.809 nan 8.270 nan 0.000 0.380 85 G N 2.194 111.038 108.800 0.072 0.000 2.268 85 G HA2 -0.307 3.655 3.960 0.004 0.000 0.240 85 G HA3 -0.307 3.655 3.960 0.004 0.000 0.240 85 G C 0.134 175.020 174.900 -0.024 0.000 1.010 85 G CA 0.011 45.180 45.100 0.114 0.000 0.618 85 G HN 1.030 nan 8.290 nan 0.000 0.516 86 A N -0.071 122.569 122.820 -0.301 0.000 2.322 86 A HA 0.698 5.020 4.320 0.004 0.000 0.269 86 A C 1.054 178.345 177.584 -0.488 0.000 1.094 86 A CA 0.534 52.141 52.037 -0.717 0.000 0.807 86 A CB 0.290 18.558 19.000 -1.220 0.000 1.047 86 A HN 0.387 nan 8.150 nan 0.000 0.487 87 H N 0.239 119.152 119.070 -0.262 0.000 2.476 87 H HA 0.266 4.825 4.556 0.004 0.000 0.292 87 H C -0.577 174.282 175.328 -0.782 0.000 1.019 87 H CA 0.858 56.654 56.048 -0.419 0.000 1.330 87 H CB 0.139 29.754 29.762 -0.246 0.000 1.451 87 H HN 0.571 nan 8.280 nan 0.000 0.535 88 F N -0.135 119.797 119.950 -0.030 0.000 2.613 88 F HA 0.413 4.942 4.527 0.004 0.000 0.314 88 F C -0.798 174.928 175.800 -0.124 0.000 1.075 88 F CA -1.181 56.786 58.000 -0.055 0.000 0.945 88 F CB 2.328 41.318 39.000 -0.017 0.000 1.310 88 F HN -0.222 nan 8.300 nan 0.000 0.467 89 L N 1.337 122.628 121.223 0.114 0.000 2.409 89 L HA 0.807 5.150 4.340 0.004 0.000 0.272 89 L C -1.052 175.843 176.870 0.042 0.000 0.980 89 L CA -0.040 54.808 54.840 0.013 0.000 0.826 89 L CB 1.838 43.875 42.059 -0.036 0.000 1.268 89 L HN 0.522 nan 8.230 nan 0.000 0.407 90 S N 3.813 119.521 115.700 0.014 0.000 2.568 90 S HA 0.567 5.039 4.470 0.004 0.000 0.293 90 S C 0.533 175.132 174.600 -0.002 0.000 1.089 90 S CA -0.788 57.416 58.200 0.006 0.000 0.945 90 S CB 2.241 65.438 63.200 -0.006 0.000 1.077 90 S HN 0.661 nan 8.310 nan 0.000 0.485 91 R N 0.774 121.273 120.500 -0.000 0.000 2.317 91 R HA 0.200 4.542 4.340 0.004 0.000 0.208 91 R C 0.212 176.512 176.300 0.000 0.000 0.914 91 R CA 0.216 56.317 56.100 0.001 0.000 1.060 91 R CB 0.215 30.517 30.300 0.003 0.000 1.015 91 R HN 0.729 nan 8.270 nan 0.000 0.498 92 S N -1.860 113.838 115.700 -0.005 0.000 2.595 92 S HA 0.097 4.569 4.470 0.004 0.000 0.270 92 S C 0.128 174.718 174.600 -0.017 0.000 1.145 92 S CA -0.916 57.280 58.200 -0.006 0.000 0.825 92 S CB 0.903 64.102 63.200 -0.003 0.000 1.107 92 S HN -0.038 nan 8.310 nan 0.000 0.461 93 L N 1.369 122.579 121.223 -0.022 0.000 2.046 93 L HA 0.061 4.403 4.340 0.004 0.000 0.208 93 L C 1.832 178.663 176.870 -0.065 0.000 1.077 93 L CA 2.254 57.070 54.840 -0.040 0.000 0.747 93 L CB -1.123 40.910 42.059 -0.042 0.000 0.896 93 L HN 0.857 nan 8.230 nan 0.000 0.432 94 D N -0.364 119.998 120.400 -0.064 0.000 2.117 94 D HA -0.179 4.464 4.640 0.004 0.000 0.197 94 D C 1.783 178.051 176.300 -0.053 0.000 0.987 94 D CA 1.391 55.348 54.000 -0.073 0.000 0.829 94 D CB -0.161 40.617 40.800 -0.038 0.000 0.961 94 D HN 0.386 nan 8.370 nan 0.000 0.460 95 D N 0.478 120.857 120.400 -0.036 0.000 2.104 95 D HA -0.112 4.531 4.640 0.004 0.000 0.194 95 D C 2.024 178.295 176.300 -0.048 0.000 0.994 95 D CA 1.409 55.389 54.000 -0.033 0.000 0.830 95 D CB -0.408 40.380 40.800 -0.019 0.000 0.959 95 D HN 0.141 nan 8.370 nan 0.000 0.452 96 A N 0.648 123.438 122.820 -0.049 0.000 1.883 96 A HA -0.165 4.157 4.320 0.004 0.000 0.217 96 A C 2.383 179.917 177.584 -0.083 0.000 1.186 96 A CA 1.186 53.184 52.037 -0.064 0.000 0.624 96 A CB -0.883 18.090 19.000 -0.044 0.000 0.822 96 A HN 0.236 nan 8.150 nan 0.000 0.444 97 L N -0.875 120.301 121.223 -0.077 0.000 2.093 97 L HA -0.192 4.150 4.340 0.004 0.000 0.208 97 L C 2.610 179.434 176.870 -0.076 0.000 1.085 97 L CA 1.569 56.361 54.840 -0.081 0.000 0.755 97 L CB -0.519 41.484 42.059 -0.093 0.000 0.904 97 L HN 0.373 nan 8.230 nan 0.000 0.435 98 K N 0.202 120.563 120.400 -0.066 0.000 2.032 98 K HA -0.201 4.121 4.320 0.004 0.000 0.209 98 K C 2.134 178.691 176.600 -0.071 0.000 1.048 98 K CA 1.258 57.512 56.287 -0.055 0.000 0.927 98 K CB -0.292 32.183 32.500 -0.041 0.000 0.712 98 K HN 0.277 nan 8.250 nan 0.000 0.441 99 L N 0.974 122.141 121.223 -0.094 0.000 2.079 99 L HA -0.202 4.141 4.340 0.004 0.000 0.210 99 L C 2.376 179.144 176.870 -0.169 0.000 1.081 99 L CA 1.403 56.162 54.840 -0.135 0.000 0.752 99 L CB -0.428 41.522 42.059 -0.181 0.000 0.896 99 L HN 0.246 nan 8.230 nan 0.000 0.433 100 T N -0.684 113.776 114.554 -0.156 0.000 2.897 100 T HA -0.147 4.205 4.350 0.004 0.000 0.271 100 T C 1.509 176.148 174.700 -0.101 0.000 1.084 100 T CA 1.180 63.194 62.100 -0.144 0.000 1.123 100 T CB -0.037 68.764 68.868 -0.112 0.000 0.865 100 T HN 0.382 nan 8.240 nan 0.000 0.496 101 E N 0.439 120.591 120.200 -0.080 0.000 2.400 101 E HA 0.109 4.462 4.350 0.004 0.000 0.195 101 E C 0.848 177.417 176.600 -0.050 0.000 1.012 101 E CA 0.090 56.457 56.400 -0.055 0.000 0.875 101 E CB 0.001 29.677 29.700 -0.040 0.000 0.859 101 E HN 0.523 nan 8.360 nan 0.000 0.498 102 Q N 1.017 120.780 119.800 -0.063 0.000 2.479 102 Q HA 0.010 4.352 4.340 0.004 0.000 0.267 102 Q C -1.522 174.454 176.000 -0.041 0.000 1.071 102 Q CA -1.286 54.488 55.803 -0.049 0.000 0.935 102 Q CB -0.319 28.386 28.738 -0.055 0.000 1.295 102 Q HN -0.105 nan 8.270 nan 0.000 0.476 103 P HA -0.266 nan 4.420 nan 0.000 0.218 103 P C 1.006 178.301 177.300 -0.009 0.000 1.154 103 P CA 2.044 65.137 63.100 -0.012 0.000 0.872 103 P CB 0.107 31.805 31.700 -0.003 0.000 0.790 104 E N -0.887 119.310 120.200 -0.005 0.000 2.268 104 E HA -0.111 4.241 4.350 0.004 0.000 0.195 104 E C 1.551 178.148 176.600 -0.006 0.000 0.995 104 E CA 1.043 57.454 56.400 0.019 0.000 0.836 104 E CB -0.595 29.147 29.700 0.071 0.000 0.763 104 E HN 0.301 nan 8.360 nan 0.000 0.491 105 L N -0.651 120.536 121.223 -0.060 0.000 3.076 105 L HA 0.323 4.666 4.340 0.004 0.000 0.271 105 L C 2.315 179.147 176.870 -0.064 0.000 1.152 105 L CA 0.406 55.192 54.840 -0.090 0.000 0.996 105 L CB 0.214 42.146 42.059 -0.212 0.000 1.453 105 L HN 0.093 nan 8.230 nan 0.000 0.571 106 A N 2.041 124.830 122.820 -0.052 0.000 1.927 106 A HA -0.260 4.063 4.320 0.004 0.000 0.220 106 A C 1.851 179.420 177.584 -0.025 0.000 1.185 106 A CA 2.485 54.499 52.037 -0.037 0.000 0.639 106 A CB -0.636 18.347 19.000 -0.028 0.000 0.820 106 A HN 0.663 nan 8.150 nan 0.000 0.451 107 N N -1.180 117.509 118.700 -0.018 0.000 2.422 107 N HA 0.011 4.753 4.740 0.004 0.000 0.181 107 N C 1.098 176.603 175.510 -0.008 0.000 1.080 107 N CA 1.033 54.077 53.050 -0.010 0.000 0.893 107 N CB -0.052 38.431 38.487 -0.006 0.000 0.973 107 N HN 0.560 nan 8.380 nan 0.000 0.456 108 K N -0.119 120.274 120.400 -0.011 0.000 2.365 108 K HA 0.248 4.570 4.320 0.004 0.000 0.195 108 K C -0.212 176.387 176.600 -0.003 0.000 1.079 108 K CA 0.054 56.339 56.287 -0.004 0.000 0.979 108 K CB 1.140 33.640 32.500 0.001 0.000 0.929 108 K HN -0.070 nan 8.250 nan 0.000 0.523 109 V N 2.298 122.204 119.914 -0.013 0.000 2.407 109 V HA 0.027 4.150 4.120 0.004 0.000 0.278 109 V C 0.340 176.431 176.094 -0.004 0.000 1.037 109 V CA -0.255 62.040 62.300 -0.009 0.000 0.900 109 V CB 1.358 33.163 31.823 -0.030 0.000 0.983 109 V HN 0.140 nan 8.190 nan 0.000 0.459 110 D N 3.985 124.391 120.400 0.011 0.000 2.230 110 D HA 0.194 4.837 4.640 0.004 0.000 0.274 110 D C 0.761 177.059 176.300 -0.003 0.000 1.222 110 D CA 0.443 54.450 54.000 0.011 0.000 0.943 110 D CB 0.161 40.977 40.800 0.027 0.000 0.920 110 D HN 0.438 nan 8.370 nan 0.000 0.300 111 M N 0.586 120.195 119.600 0.014 0.000 2.241 111 M HA 0.242 4.725 4.480 0.004 0.000 0.335 111 M C -0.163 176.094 176.300 -0.072 0.000 1.122 111 M CA -0.642 54.615 55.300 -0.072 0.000 1.164 111 M CB 1.958 34.514 32.600 -0.073 0.000 1.459 111 M HN 0.036 nan 8.290 nan 0.000 0.461 112 V N 2.167 121.958 119.914 -0.205 0.000 2.459 112 V HA 0.529 4.651 4.120 0.004 0.000 0.295 112 V C -2.142 173.773 176.094 -0.298 0.000 1.029 112 V CA -0.398 61.824 62.300 -0.130 0.000 0.874 112 V CB 1.159 32.947 31.823 -0.059 0.000 0.985 112 V HN 0.851 nan 8.190 nan 0.000 0.438 113 W N 6.060 127.363 121.300 0.004 0.000 2.362 113 W HA 0.631 5.297 4.660 0.010 0.000 0.316 113 W C -0.141 176.430 176.519 0.088 0.000 1.024 113 W CA -0.628 56.734 57.345 0.029 0.000 1.270 113 W CB 1.511 30.946 29.460 -0.043 0.000 1.273 113 W HN 0.462 nan 8.180 nan 0.000 0.424 114 I N 4.742 125.496 120.570 0.306 0.000 2.379 114 I HA 0.015 4.188 4.170 0.004 0.000 0.290 114 I C 1.136 177.495 176.117 0.404 0.000 1.063 114 I CA -0.104 61.358 61.300 0.270 0.000 1.351 114 I CB 0.572 38.705 38.000 0.221 0.000 1.410 114 I HN 0.412 nan 8.210 nan 0.000 0.505 115 V N 2.943 123.023 119.914 0.278 0.000 3.319 115 V HA 0.713 4.836 4.120 0.004 0.000 0.317 115 V C 0.573 176.711 176.094 0.073 0.000 1.411 115 V CA 0.278 62.789 62.300 0.351 0.000 1.112 115 V CB -0.548 31.530 31.823 0.425 0.000 1.031 115 V HN 1.032 nan 8.190 nan 0.000 0.448 116 G N -0.872 107.688 108.800 -0.399 0.000 2.408 116 G HA2 0.392 4.355 3.960 0.004 0.000 0.682 116 G HA3 0.392 4.355 3.960 0.004 0.000 0.682 116 G C -0.044 174.650 174.900 -0.344 0.000 1.303 116 G CA -0.149 44.465 45.100 -0.809 0.000 0.966 116 G HN 1.055 nan 8.290 nan 0.000 0.560 117 G N -1.170 107.492 108.800 -0.229 0.000 2.882 117 G HA2 0.587 4.550 3.960 0.004 0.000 0.164 117 G HA3 0.587 4.550 3.960 0.004 0.000 0.164 117 G C 1.606 176.439 174.900 -0.111 0.000 1.429 117 G CA 1.254 46.253 45.100 -0.167 0.000 1.059 117 G HN 1.508 nan 8.290 nan 0.000 0.581 118 S N 0.348 116.116 115.700 0.113 0.000 2.359 118 S HA -0.227 4.245 4.470 0.004 0.000 0.223 118 S C 2.752 177.408 174.600 0.094 0.000 1.039 118 S CA 2.329 60.641 58.200 0.188 0.000 1.042 118 S CB -0.622 62.675 63.200 0.161 0.000 0.915 118 S HN 0.787 nan 8.310 nan 0.000 0.439 119 S N 1.413 117.140 115.700 0.045 0.000 2.402 119 S HA -0.041 4.432 4.470 0.004 0.000 0.229 119 S C 1.867 176.477 174.600 0.016 0.000 1.021 119 S CA 1.077 59.294 58.200 0.030 0.000 0.974 119 S CB -0.701 62.516 63.200 0.027 0.000 0.800 119 S HN 0.313 nan 8.310 nan 0.000 0.484 120 V N 0.600 120.497 119.914 -0.028 0.000 2.379 120 V HA -0.097 4.025 4.120 0.004 0.000 0.245 120 V C 2.253 178.364 176.094 0.028 0.000 1.044 120 V CA 1.604 63.881 62.300 -0.039 0.000 1.036 120 V CB -1.275 30.480 31.823 -0.112 0.000 0.664 120 V HN 0.507 nan 8.190 nan 0.000 0.453 121 Y N 0.724 121.047 120.300 0.038 0.000 2.097 121 Y HA -0.318 4.234 4.550 0.002 0.000 0.282 121 Y C 2.755 178.602 175.900 -0.089 0.000 1.152 121 Y CA 2.052 60.147 58.100 -0.008 0.000 1.136 121 Y CB -0.231 38.177 38.460 -0.087 0.000 0.975 121 Y HN 0.132 nan 8.280 nan 0.000 0.498 122 K N 0.668 121.101 120.400 0.055 0.000 2.032 122 K HA -0.292 4.030 4.320 0.004 0.000 0.209 122 K C 2.087 178.716 176.600 0.048 0.000 1.048 122 K CA 2.021 58.306 56.287 -0.004 0.000 0.927 122 K CB -0.224 32.270 32.500 -0.009 0.000 0.712 122 K HN 0.341 nan 8.250 nan 0.000 0.441 123 E N -0.336 119.902 120.200 0.063 0.000 2.051 123 E HA -0.198 4.155 4.350 0.004 0.000 0.192 123 E C 1.827 178.497 176.600 0.117 0.000 0.991 123 E CA 1.030 57.479 56.400 0.082 0.000 0.799 123 E CB -0.139 29.597 29.700 0.060 0.000 0.748 123 E HN 0.440 nan 8.360 nan 0.000 0.449 124 A N 0.845 123.731 122.820 0.111 0.000 1.908 124 A HA -0.205 4.117 4.320 0.004 0.000 0.218 124 A C 2.149 179.848 177.584 0.192 0.000 1.181 124 A CA 1.877 53.995 52.037 0.135 0.000 0.627 124 A CB -0.525 18.563 19.000 0.147 0.000 0.818 124 A HN 0.309 nan 8.150 nan 0.000 0.445 125 M N -0.695 119.014 119.600 0.182 0.000 2.476 125 M HA -0.035 4.448 4.480 0.004 0.000 0.262 125 M C 0.812 177.270 176.300 0.264 0.000 1.079 125 M CA 0.874 56.325 55.300 0.253 0.000 1.104 125 M CB -0.136 32.522 32.600 0.097 0.000 1.409 125 M HN 0.343 nan 8.290 nan 0.000 0.467 126 N N -1.266 117.539 118.700 0.175 0.000 2.205 126 N HA 0.041 4.783 4.740 0.004 0.000 0.201 126 N C -0.213 175.365 175.510 0.113 0.000 1.128 126 N CA 0.112 53.236 53.050 0.123 0.000 0.867 126 N CB 0.017 38.554 38.487 0.083 0.000 0.996 126 N HN 0.275 nan 8.380 nan 0.000 0.503 127 H N 1.153 120.263 119.070 0.066 0.000 2.562 127 H HA 0.312 4.871 4.556 0.004 0.000 0.314 127 H C -2.304 173.047 175.328 0.038 0.000 1.079 127 H CA -1.860 54.215 56.048 0.046 0.000 1.349 127 H CB 0.797 30.587 29.762 0.047 0.000 1.432 127 H HN -0.059 nan 8.280 nan 0.000 0.479 128 P HA 0.254 nan 4.420 nan 0.000 0.267 128 P C -0.168 177.171 177.300 0.065 0.000 1.200 128 P CA 0.546 63.595 63.100 -0.085 0.000 0.772 128 P CB 0.935 32.545 31.700 -0.151 0.000 0.855 129 G N 0.229 109.068 108.800 0.065 0.000 2.347 129 G HA2 0.059 4.021 3.960 0.004 0.000 0.341 129 G HA3 0.059 4.021 3.960 0.004 0.000 0.341 129 G C -1.772 173.213 174.900 0.142 0.000 1.287 129 G CA -0.828 44.340 45.100 0.113 0.000 0.984 129 G HN 0.668 nan 8.290 nan 0.000 0.526 130 H N -0.271 118.819 119.070 0.033 0.000 2.723 130 H HA 0.769 5.328 4.556 0.005 0.000 0.294 130 H C -0.584 174.771 175.328 0.045 0.000 1.079 130 H CA -0.369 55.694 56.048 0.025 0.000 1.411 130 H CB 1.004 30.779 29.762 0.020 0.000 1.439 130 H HN 0.887 nan 8.280 nan 0.000 0.474 131 L N 4.747 126.068 121.223 0.163 0.000 2.482 131 L HA 0.452 4.795 4.340 0.004 0.000 0.263 131 L C -1.490 175.473 176.870 0.156 0.000 0.957 131 L CA -0.526 54.371 54.840 0.096 0.000 0.836 131 L CB 1.721 43.902 42.059 0.203 0.000 1.324 131 L HN 0.590 nan 8.230 nan 0.000 0.406 132 K N 4.357 124.800 120.400 0.072 0.000 2.203 132 K HA 0.712 5.035 4.320 0.004 0.000 0.251 132 K C -1.606 175.075 176.600 0.135 0.000 0.944 132 K CA -0.913 55.419 56.287 0.075 0.000 0.829 132 K CB 1.898 34.366 32.500 -0.053 0.000 1.125 132 K HN 0.301 nan 8.250 nan 0.000 0.430 133 L N 3.192 124.464 121.223 0.082 0.000 2.319 133 L HA 0.402 4.745 4.340 0.004 0.000 0.281 133 L C -0.922 175.976 176.870 0.047 0.000 1.005 133 L CA -0.414 54.503 54.840 0.128 0.000 0.828 133 L CB 0.383 42.441 42.059 -0.001 0.000 1.227 133 L HN 0.487 nan 8.230 nan 0.000 0.415 134 F N 3.554 123.631 119.950 0.212 0.000 2.375 134 F HA 0.438 4.968 4.527 0.005 0.000 0.362 134 F C 0.380 176.307 175.800 0.212 0.000 1.129 134 F CA -0.607 57.547 58.000 0.257 0.000 1.154 134 F CB 1.032 40.252 39.000 0.368 0.000 1.205 134 F HN 0.044 nan 8.300 nan 0.000 0.513 135 V N 2.944 123.019 119.914 0.268 0.000 2.378 135 V HA 0.340 4.463 4.120 0.004 0.000 0.288 135 V C -0.060 176.127 176.094 0.156 0.000 1.016 135 V CA -0.729 61.637 62.300 0.110 0.000 0.840 135 V CB 1.730 33.572 31.823 0.033 0.000 0.994 135 V HN 0.658 nan 8.190 nan 0.000 0.431 136 T N 5.841 120.465 114.554 0.116 0.000 2.728 136 T HA 0.353 4.706 4.350 0.004 0.000 0.296 136 T C 0.219 174.862 174.700 -0.095 0.000 0.940 136 T CA -0.586 61.545 62.100 0.052 0.000 1.013 136 T CB 0.335 69.234 68.868 0.052 0.000 0.912 136 T HN 0.384 nan 8.240 nan 0.000 0.484 137 R N 3.559 124.001 120.500 -0.096 0.000 2.248 137 R HA 0.239 4.581 4.340 0.004 0.000 0.337 137 R C -0.164 176.035 176.300 -0.169 0.000 1.106 137 R CA -0.588 55.444 56.100 -0.113 0.000 0.959 137 R CB 0.117 30.382 30.300 -0.059 0.000 1.075 137 R HN 0.516 nan 8.270 nan 0.000 0.480 138 I N 5.218 125.617 120.570 -0.286 0.000 2.421 138 I HA 0.057 4.229 4.170 0.004 0.000 0.291 138 I C 1.285 177.312 176.117 -0.150 0.000 1.089 138 I CA -0.009 61.078 61.300 -0.356 0.000 1.354 138 I CB 0.266 37.754 38.000 -0.852 0.000 1.413 138 I HN 0.410 nan 8.210 nan 0.000 0.513 139 M N 6.543 126.089 119.600 -0.090 0.000 3.376 139 M HA 0.222 4.704 4.480 0.004 0.000 0.218 139 M C 0.025 176.293 176.300 -0.053 0.000 1.295 139 M CA 0.222 55.484 55.300 -0.062 0.000 1.386 139 M CB -0.421 32.137 32.600 -0.069 0.000 1.205 139 M HN 0.535 nan 8.290 nan 0.000 0.496 140 Q N -0.459 119.314 119.800 -0.045 0.000 2.501 140 Q HA 0.367 4.709 4.340 0.004 0.000 0.288 140 Q C -1.338 174.584 176.000 -0.131 0.000 1.051 140 Q CA -1.096 54.624 55.803 -0.138 0.000 0.788 140 Q CB 2.389 30.959 28.738 -0.279 0.000 1.469 140 Q HN 0.151 nan 8.270 nan 0.000 0.416 141 D N 0.594 120.867 120.400 -0.213 0.000 2.304 141 D HA 0.458 5.101 4.640 0.004 0.000 0.247 141 D C -1.074 175.039 176.300 -0.313 0.000 1.089 141 D CA 0.497 54.429 54.000 -0.113 0.000 0.910 141 D CB 0.605 41.367 40.800 -0.062 0.000 1.199 141 D HN 0.188 nan 8.370 nan 0.000 0.426 142 F N 0.227 120.257 119.950 0.133 0.000 2.569 142 F HA 0.137 4.670 4.527 0.009 0.000 0.312 142 F C 0.593 176.460 175.800 0.112 0.000 1.109 142 F CA -1.000 57.087 58.000 0.145 0.000 0.919 142 F CB 1.619 40.775 39.000 0.260 0.000 1.211 142 F HN 0.149 nan 8.300 nan 0.000 0.446 143 E N 2.148 122.504 120.200 0.259 0.000 2.480 143 E HA 0.326 4.679 4.350 0.004 0.000 0.258 143 E C -0.953 175.712 176.600 0.109 0.000 0.984 143 E CA 0.423 56.924 56.400 0.169 0.000 0.930 143 E CB 0.543 30.319 29.700 0.126 0.000 0.936 143 E HN 0.611 nan 8.360 nan 0.000 0.466 144 S N 2.894 118.625 115.700 0.053 0.000 2.595 144 S HA 0.178 4.650 4.470 0.004 0.000 0.281 144 S C -0.651 173.862 174.600 -0.145 0.000 1.117 144 S CA -0.738 57.352 58.200 -0.183 0.000 0.873 144 S CB 1.440 64.327 63.200 -0.521 0.000 1.108 144 S HN 0.736 nan 8.310 nan 0.000 0.477 145 D N -0.562 119.717 120.400 -0.202 0.000 2.500 145 D HA 0.155 4.797 4.640 0.004 0.000 0.217 145 D C 0.230 176.527 176.300 -0.006 0.000 1.159 145 D CA 0.059 54.059 54.000 -0.001 0.000 0.828 145 D CB 0.456 41.275 40.800 0.033 0.000 1.039 145 D HN 0.412 nan 8.370 nan 0.000 0.512 146 T N -0.935 113.433 114.554 -0.309 0.000 2.933 146 T HA 0.621 4.973 4.350 0.004 0.000 0.305 146 T C -1.930 172.532 174.700 -0.396 0.000 1.092 146 T CA -0.627 61.401 62.100 -0.120 0.000 1.008 146 T CB 0.846 69.710 68.868 -0.008 0.000 1.102 146 T HN -0.085 nan 8.240 nan 0.000 0.469 147 F N 2.640 122.669 119.950 0.132 0.000 2.576 147 F HA 0.639 5.170 4.527 0.007 0.000 0.313 147 F C -0.344 175.586 175.800 0.216 0.000 1.078 147 F CA -1.273 56.826 58.000 0.166 0.000 0.921 147 F CB 1.522 40.593 39.000 0.118 0.000 1.232 147 F HN 0.584 nan 8.300 nan 0.000 0.459 148 F N 4.476 124.564 119.950 0.230 0.000 2.471 148 F HA 0.426 4.956 4.527 0.004 0.000 0.353 148 F C -2.035 173.834 175.800 0.114 0.000 1.113 148 F CA -2.273 55.802 58.000 0.125 0.000 1.262 148 F CB 0.389 39.392 39.000 0.005 0.000 1.146 148 F HN 0.201 nan 8.300 nan 0.000 0.578 149 P HA 0.037 nan 4.420 nan 0.000 0.272 149 P C -1.086 176.072 177.300 -0.238 0.000 1.240 149 P CA -0.469 62.438 63.100 -0.323 0.000 0.791 149 P CB 0.364 31.855 31.700 -0.347 0.000 0.978 150 E N 0.857 121.000 120.200 -0.094 0.000 2.529 150 E HA 0.004 4.356 4.350 0.004 0.000 0.259 150 E C -0.498 176.061 176.600 -0.067 0.000 0.966 150 E CA 0.006 56.383 56.400 -0.037 0.000 0.937 150 E CB -0.031 29.661 29.700 -0.013 0.000 0.923 150 E HN 0.283 nan 8.360 nan 0.000 0.468 151 I N 4.445 124.985 120.570 -0.050 0.000 2.312 151 I HA 0.021 4.194 4.170 0.004 0.000 0.291 151 I C 0.094 176.215 176.117 0.006 0.000 1.031 151 I CA -0.403 60.829 61.300 -0.114 0.000 1.293 151 I CB 0.811 38.641 38.000 -0.284 0.000 1.403 151 I HN 0.482 nan 8.210 nan 0.000 0.484 152 D N 7.333 127.812 120.400 0.131 0.000 2.352 152 D HA 0.115 4.758 4.640 0.004 0.000 0.245 152 D C 0.803 177.224 176.300 0.203 0.000 1.224 152 D CA 0.007 54.096 54.000 0.150 0.000 0.879 152 D CB 0.915 41.800 40.800 0.141 0.000 1.057 152 D HN 0.447 nan 8.370 nan 0.000 0.491 153 L N 2.818 124.121 121.223 0.133 0.000 2.551 153 L HA -0.011 4.331 4.340 0.004 0.000 0.228 153 L C 1.925 178.867 176.870 0.119 0.000 1.153 153 L CA 0.296 55.229 54.840 0.155 0.000 0.851 153 L CB -0.146 41.993 42.059 0.133 0.000 0.959 153 L HN 0.386 nan 8.230 nan 0.000 0.451 154 E N 0.895 121.144 120.200 0.081 0.000 2.106 154 E HA -0.177 4.175 4.350 0.004 0.000 0.192 154 E C 2.075 178.687 176.600 0.020 0.000 0.984 154 E CA 1.412 57.839 56.400 0.045 0.000 0.806 154 E CB 0.201 29.917 29.700 0.027 0.000 0.750 154 E HN 0.281 nan 8.360 nan 0.000 0.458 155 K N -1.263 119.137 120.400 0.001 0.000 2.099 155 K HA 0.027 4.349 4.320 0.004 0.000 0.203 155 K C -0.055 176.438 176.600 -0.179 0.000 1.047 155 K CA 0.315 56.519 56.287 -0.137 0.000 0.963 155 K CB 0.151 32.484 32.500 -0.278 0.000 0.759 155 K HN 0.096 nan 8.250 nan 0.000 0.451 156 Y N 2.461 122.809 120.300 0.079 0.000 2.477 156 Y HA 0.115 4.668 4.550 0.005 0.000 0.349 156 Y C -0.036 175.996 175.900 0.221 0.000 0.977 156 Y CA -0.528 57.655 58.100 0.139 0.000 1.214 156 Y CB 0.673 39.188 38.460 0.090 0.000 1.124 156 Y HN -0.290 nan 8.280 nan 0.000 0.521 157 K N 3.938 124.505 120.400 0.278 0.000 2.258 157 K HA 0.178 4.501 4.320 0.004 0.000 0.284 157 K C -0.631 176.058 176.600 0.148 0.000 1.051 157 K CA -0.859 55.541 56.287 0.189 0.000 0.923 157 K CB 1.694 34.249 32.500 0.091 0.000 1.046 157 K HN 0.504 nan 8.250 nan 0.000 0.474 158 L N 5.065 126.308 121.223 0.033 0.000 2.361 158 L HA 0.135 4.478 4.340 0.004 0.000 0.278 158 L C -0.467 176.290 176.870 -0.188 0.000 1.113 158 L CA 0.138 54.773 54.840 -0.341 0.000 0.849 158 L CB 0.027 41.865 42.059 -0.368 0.000 1.155 158 L HN 0.433 nan 8.230 nan 0.000 0.452 159 L N 7.982 129.082 121.223 -0.205 0.000 2.380 159 L HA 0.289 4.631 4.340 0.004 0.000 0.273 159 L C -0.937 175.902 176.870 -0.053 0.000 1.138 159 L CA -1.328 53.468 54.840 -0.073 0.000 0.832 159 L CB 0.299 42.344 42.059 -0.022 0.000 1.124 159 L HN 0.585 nan 8.230 nan 0.000 0.454 160 P HA -0.045 nan 4.420 nan 0.000 0.233 160 P C -0.356 176.957 177.300 0.021 0.000 1.167 160 P CA 0.780 63.879 63.100 -0.002 0.000 0.770 160 P CB 0.333 32.037 31.700 0.006 0.000 0.837 161 E N -2.153 118.080 120.200 0.055 0.000 2.396 161 E HA 0.433 4.785 4.350 0.004 0.000 0.280 161 E C -1.909 174.798 176.600 0.178 0.000 1.065 161 E CA -0.990 55.461 56.400 0.085 0.000 0.831 161 E CB 0.967 30.697 29.700 0.049 0.000 1.272 161 E HN -0.137 nan 8.360 nan 0.000 0.443 162 Y N 0.709 121.036 120.300 0.044 0.000 2.399 162 Y HA 0.347 4.898 4.550 0.003 0.000 0.327 162 Y C -2.784 173.174 175.900 0.096 0.000 1.111 162 Y CA -1.788 56.357 58.100 0.074 0.000 1.047 162 Y CB 2.303 40.818 38.460 0.091 0.000 1.259 162 Y HN 0.427 nan 8.280 nan 0.000 0.434 163 P HA 0.225 nan 4.420 nan 0.000 0.263 163 P C 0.480 177.778 177.300 -0.004 0.000 1.195 163 P CA 1.969 64.968 63.100 -0.169 0.000 0.762 163 P CB 0.547 32.089 31.700 -0.263 0.000 0.799 164 G N 1.540 110.374 108.800 0.057 0.000 2.157 164 G HA2 -0.186 3.777 3.960 0.004 0.000 0.248 164 G HA3 -0.186 3.777 3.960 0.004 0.000 0.248 164 G C -0.085 174.915 174.900 0.166 0.000 0.979 164 G CA -0.175 44.982 45.100 0.094 0.000 0.650 164 G HN 0.530 nan 8.290 nan 0.000 0.529 165 V N 1.976 122.019 119.914 0.215 0.000 2.350 165 V HA 0.562 4.684 4.120 0.004 0.000 0.285 165 V C 0.529 176.727 176.094 0.174 0.000 1.014 165 V CA -1.102 61.337 62.300 0.231 0.000 0.831 165 V CB 1.436 33.475 31.823 0.360 0.000 1.000 165 V HN 0.248 nan 8.190 nan 0.000 0.433 166 L N 3.968 125.288 121.223 0.162 0.000 2.540 166 L HA 0.135 4.477 4.340 0.004 0.000 0.276 166 L C 1.485 178.487 176.870 0.219 0.000 1.212 166 L CA 0.923 55.882 54.840 0.198 0.000 0.893 166 L CB 0.685 42.897 42.059 0.254 0.000 1.138 166 L HN 0.707 nan 8.230 nan 0.000 0.491 167 S N -0.025 115.743 115.700 0.113 0.000 2.503 167 S HA 0.014 4.487 4.470 0.004 0.000 0.217 167 S C 0.383 174.986 174.600 0.005 0.000 0.999 167 S CA -0.113 58.126 58.200 0.064 0.000 0.914 167 S CB -0.180 63.046 63.200 0.043 0.000 0.782 167 S HN 0.858 nan 8.310 nan 0.000 0.520 168 D N 0.993 121.384 120.400 -0.015 0.000 2.423 168 D HA 0.223 4.865 4.640 0.004 0.000 0.255 168 D C -0.040 176.170 176.300 -0.150 0.000 1.174 168 D CA -0.572 53.387 54.000 -0.067 0.000 1.008 168 D CB 0.390 41.156 40.800 -0.056 0.000 1.101 168 D HN -0.124 nan 8.370 nan 0.000 0.516 169 V N 1.215 121.025 119.914 -0.174 0.000 2.555 169 V HA 0.072 4.194 4.120 0.004 0.000 0.286 169 V C 0.530 176.413 176.094 -0.352 0.000 1.044 169 V CA -0.296 61.846 62.300 -0.265 0.000 1.026 169 V CB 0.693 32.397 31.823 -0.198 0.000 0.981 169 V HN 0.406 nan 8.190 nan 0.000 0.480 170 Q N 3.503 122.931 119.800 -0.620 0.000 2.193 170 Q HA 0.630 4.973 4.340 0.004 0.000 0.246 170 Q C -0.417 175.145 176.000 -0.731 0.000 0.959 170 Q CA -0.473 54.861 55.803 -0.781 0.000 0.904 170 Q CB 2.352 30.211 28.738 -1.464 0.000 1.238 170 Q HN 0.830 nan 8.270 nan 0.000 0.469 171 E N 0.661 120.581 120.200 -0.467 0.000 2.311 171 E HA 0.330 4.683 4.350 0.004 0.000 0.281 171 E C -1.514 175.054 176.600 -0.053 0.000 0.905 171 E CA -0.068 56.200 56.400 -0.220 0.000 0.778 171 E CB 1.437 31.055 29.700 -0.138 0.000 1.240 171 E HN 0.492 nan 8.360 nan 0.000 0.410 172 E N 3.054 123.301 120.200 0.079 0.000 2.292 172 E HA 0.287 4.640 4.350 0.004 0.000 0.272 172 E C -0.994 175.646 176.600 0.067 0.000 0.881 172 E CA -0.891 55.564 56.400 0.090 0.000 0.754 172 E CB 1.861 31.647 29.700 0.144 0.000 1.201 172 E HN 0.471 nan 8.360 nan 0.000 0.425 173 K N 0.944 121.374 120.400 0.050 0.000 3.035 173 K HA -0.277 4.045 4.320 0.004 0.000 0.262 173 K C 0.607 177.241 176.600 0.055 0.000 1.024 173 K CA 0.618 56.935 56.287 0.051 0.000 0.748 173 K CB -1.567 30.966 32.500 0.055 0.000 1.247 173 K HN 1.101 nan 8.250 nan 0.000 0.482 174 G N -0.085 108.738 108.800 0.038 0.000 2.155 174 G HA2 -0.309 3.653 3.960 0.004 0.000 0.257 174 G HA3 -0.309 3.653 3.960 0.004 0.000 0.257 174 G C 0.146 175.069 174.900 0.039 0.000 0.983 174 G CA 0.624 45.742 45.100 0.030 0.000 0.676 174 G HN 0.434 nan 8.290 nan 0.000 0.528 175 I N 0.703 121.307 120.570 0.057 0.000 2.355 175 I HA 0.337 4.509 4.170 0.004 0.000 0.288 175 I C 0.444 176.592 176.117 0.052 0.000 0.999 175 I CA -0.703 60.641 61.300 0.073 0.000 1.163 175 I CB 1.481 39.540 38.000 0.098 0.000 1.316 175 I HN -0.081 nan 8.210 nan 0.000 0.454 176 K N 6.496 126.891 120.400 -0.007 0.000 2.249 176 K HA 0.476 4.798 4.320 0.004 0.000 0.280 176 K C -1.162 175.406 176.600 -0.053 0.000 1.033 176 K CA -0.332 55.902 56.287 -0.089 0.000 0.946 176 K CB 1.097 33.532 32.500 -0.107 0.000 1.005 176 K HN 0.518 nan 8.250 nan 0.000 0.469 177 Y N -0.742 119.393 120.300 -0.275 0.000 2.625 177 Y HA 0.530 5.083 4.550 0.004 0.000 0.338 177 Y C -1.382 174.251 175.900 -0.445 0.000 1.123 177 Y CA -1.463 56.419 58.100 -0.365 0.000 1.046 177 Y CB 1.270 39.461 38.460 -0.449 0.000 1.299 177 Y HN 0.482 nan 8.280 nan 0.000 0.464 178 K N 1.044 121.255 120.400 -0.316 0.000 2.508 178 K HA 0.653 4.975 4.320 0.004 0.000 0.260 178 K C -2.100 174.273 176.600 -0.378 0.000 0.949 178 K CA -0.749 55.280 56.287 -0.431 0.000 0.834 178 K CB 2.373 34.736 32.500 -0.230 0.000 1.365 178 K HN 0.613 nan 8.250 nan 0.000 0.437 179 F N 1.008 120.901 119.950 -0.094 0.000 2.399 179 F HA 0.405 4.933 4.527 0.001 0.000 0.334 179 F C 0.155 175.923 175.800 -0.053 0.000 1.097 179 F CA -0.520 57.416 58.000 -0.106 0.000 1.076 179 F CB 1.717 40.572 39.000 -0.243 0.000 1.162 179 F HN 0.452 nan 8.300 nan 0.000 0.495 180 E N 1.137 121.442 120.200 0.176 0.000 2.367 180 E HA 0.641 4.993 4.350 0.004 0.000 0.273 180 E C -1.608 174.944 176.600 -0.080 0.000 0.903 180 E CA -1.035 55.362 56.400 -0.005 0.000 0.764 180 E CB 3.201 32.870 29.700 -0.051 0.000 1.252 180 E HN 0.251 nan 8.360 nan 0.000 0.446 181 V N 2.326 122.054 119.914 -0.309 0.000 2.531 181 V HA 0.389 4.511 4.120 0.004 0.000 0.301 181 V C -1.348 174.447 176.094 -0.498 0.000 1.034 181 V CA -0.831 61.159 62.300 -0.517 0.000 0.865 181 V CB 0.666 32.030 31.823 -0.765 0.000 0.995 181 V HN 0.571 nan 8.190 nan 0.000 0.424 182 Y N 2.021 122.179 120.300 -0.237 0.000 2.446 182 Y HA 0.690 5.242 4.550 0.003 0.000 0.338 182 Y C 0.215 176.120 175.900 0.009 0.000 1.055 182 Y CA -0.754 57.319 58.100 -0.044 0.000 1.101 182 Y CB 1.956 40.433 38.460 0.028 0.000 1.221 182 Y HN 0.660 nan 8.280 nan 0.000 0.460 183 E N 2.772 123.131 120.200 0.266 0.000 2.263 183 E HA 0.410 4.762 4.350 0.004 0.000 0.268 183 E C -1.598 175.113 176.600 0.186 0.000 0.884 183 E CA -0.960 55.573 56.400 0.222 0.000 0.766 183 E CB 1.364 31.146 29.700 0.136 0.000 1.196 183 E HN 0.680 nan 8.360 nan 0.000 0.416 184 K N 2.616 123.076 120.400 0.099 0.000 2.295 184 K HA 0.530 4.852 4.320 0.004 0.000 0.239 184 K C -0.936 175.670 176.600 0.009 0.000 0.991 184 K CA -0.891 55.312 56.287 -0.141 0.000 0.845 184 K CB 1.851 33.950 32.500 -0.668 0.000 1.197 184 K HN 0.371 nan 8.250 nan 0.000 0.441 185 N N 1.366 120.028 118.700 -0.063 0.000 2.747 185 N HA 0.097 4.839 4.740 0.004 0.000 0.262 185 N C -2.170 173.299 175.510 -0.068 0.000 1.261 185 N CA -0.389 52.632 53.050 -0.048 0.000 0.809 185 N CB 0.918 39.307 38.487 -0.163 0.000 1.450 185 N HN 0.856 nan 8.380 nan 0.000 0.560 186 D N 0.000 120.370 120.400 -0.049 0.000 6.856 186 D HA 0.000 4.642 4.640 0.004 0.000 0.175 186 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 186 D CB 0.000 40.754 40.800 -0.077 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683