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 1oyz_1_A DATA FIRST_RESID 5 DATA SEQUENCE YQKRKASKEY GLYNQCKKLN DDELFRLLDD HNSLKRISSA RVLQLRGGQD DATA SEQUENCE AVRLAIEFCS DKNYIRRDIG AFILGQIKIC KKCEDNVFNI LNNXALNDKS DATA SEQUENCE ACVRATAIES TAQRCKKNPI YSPKIVEQSQ ITAFDKSTNV RRATAFAISV DATA SEQUENCE IXXXATIPLL INLLKDPNGD VRNWAAFAIN INKYDNSDIR DCFVEXLQDK DATA SEQUENCE NEEVRIEAII GLSYRKDKRV LSVLCDELKK NTVYDDIIEA AGELGDKTLL DATA SEQUENCE PVLDTXLYKF DDNEIITSAI DKLKRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.898 175.900 -0.003 0.000 1.272 5 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 5 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 6 Q N 3.768 123.729 119.800 0.269 0.000 2.352 6 Q HA 0.332 4.671 4.340 -0.002 0.000 0.260 6 Q C -0.377 175.670 176.000 0.079 0.000 0.976 6 Q CA 0.325 56.229 55.803 0.169 0.000 0.881 6 Q CB 1.280 30.082 28.738 0.106 0.000 1.235 6 Q HN 0.602 nan 8.270 nan 0.000 0.419 7 K N 0.636 121.071 120.400 0.058 0.000 2.305 7 K HA 0.781 5.099 4.320 -0.002 0.000 0.268 7 K C -0.746 175.863 176.600 0.016 0.000 1.034 7 K CA -1.082 55.219 56.287 0.022 0.000 0.879 7 K CB 1.892 34.394 32.500 0.003 0.000 1.506 7 K HN 0.590 nan 8.250 nan 0.000 0.425 8 R N 0.262 120.762 120.500 0.000 0.000 2.629 8 R HA 0.429 4.767 4.340 -0.002 0.000 0.266 8 R C -1.538 174.751 176.300 -0.018 0.000 1.051 8 R CA -1.203 54.893 56.100 -0.007 0.000 0.895 8 R CB 1.661 31.954 30.300 -0.012 0.000 1.246 8 R HN 0.553 nan 8.270 nan 0.000 0.459 9 K N 1.099 121.488 120.400 -0.018 0.000 2.156 9 K HA 0.559 4.878 4.320 -0.002 0.000 0.250 9 K C -0.273 176.303 176.600 -0.041 0.000 0.955 9 K CA -0.779 55.494 56.287 -0.023 0.000 0.855 9 K CB 2.118 34.614 32.500 -0.007 0.000 1.101 9 K HN 0.700 nan 8.250 nan 0.000 0.434 10 A N 1.607 124.394 122.820 -0.055 0.000 2.511 10 A HA 0.047 4.366 4.320 -0.002 0.000 0.242 10 A C 0.430 177.992 177.584 -0.036 0.000 1.069 10 A CA 0.078 52.055 52.037 -0.099 0.000 0.763 10 A CB 0.232 19.155 19.000 -0.128 0.000 1.001 10 A HN 0.670 nan 8.150 nan 0.000 0.498 11 S N 0.970 116.643 115.700 -0.045 0.000 2.554 11 S HA -0.010 4.458 4.470 -0.002 0.000 0.290 11 S C 1.158 175.802 174.600 0.074 0.000 1.309 11 S CA 0.195 58.404 58.200 0.015 0.000 1.047 11 S CB 0.286 63.496 63.200 0.016 0.000 0.828 11 S HN 0.615 nan 8.310 nan 0.000 0.509 12 K N 2.467 122.902 120.400 0.057 0.000 2.283 12 K HA 0.014 4.333 4.320 -0.002 0.000 0.202 12 K C 1.736 178.389 176.600 0.087 0.000 1.048 12 K CA 1.453 57.780 56.287 0.066 0.000 0.948 12 K CB 0.003 32.528 32.500 0.041 0.000 0.742 12 K HN 0.718 nan 8.250 nan 0.000 0.458 13 E N -1.401 118.857 120.200 0.096 0.000 2.442 13 E HA -0.090 4.259 4.350 -0.002 0.000 0.195 13 E C 1.047 177.751 176.600 0.173 0.000 1.030 13 E CA 0.050 56.513 56.400 0.105 0.000 0.869 13 E CB -0.109 29.635 29.700 0.073 0.000 0.857 13 E HN 0.233 nan 8.360 nan 0.000 0.505 14 Y N 2.247 122.583 120.300 0.059 0.000 2.069 14 Y HA -0.273 4.275 4.550 -0.003 0.000 0.278 14 Y C 2.423 178.417 175.900 0.156 0.000 1.175 14 Y CA 1.980 60.151 58.100 0.118 0.000 1.134 14 Y CB -0.847 37.659 38.460 0.077 0.000 0.965 14 Y HN 0.037 nan 8.280 nan 0.000 0.498 15 G N 0.493 109.354 108.800 0.102 0.000 2.529 15 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.219 15 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.219 15 G C 1.743 176.619 174.900 -0.040 0.000 1.177 15 G CA 1.077 46.173 45.100 -0.007 0.000 0.773 15 G HN 0.475 nan 8.290 nan 0.000 0.573 16 L N -0.496 120.740 121.223 0.022 0.000 2.141 16 L HA -0.031 4.308 4.340 -0.002 0.000 0.209 16 L C 2.539 179.426 176.870 0.028 0.000 1.094 16 L CA 1.964 56.816 54.840 0.020 0.000 0.763 16 L CB -0.674 41.413 42.059 0.047 0.000 0.908 16 L HN 0.420 nan 8.230 nan 0.000 0.437 17 Y N 1.341 121.585 120.300 -0.093 0.000 2.181 17 Y HA -0.243 4.305 4.550 -0.003 0.000 0.288 17 Y C 2.263 178.060 175.900 -0.171 0.000 1.146 17 Y CA 2.279 60.318 58.100 -0.101 0.000 1.164 17 Y CB -0.549 37.872 38.460 -0.065 0.000 0.982 17 Y HN 0.317 nan 8.280 nan 0.000 0.515 18 N N -0.386 118.092 118.700 -0.370 0.000 2.166 18 N HA -0.200 4.539 4.740 -0.002 0.000 0.186 18 N C 1.810 177.147 175.510 -0.289 0.000 1.019 18 N CA 1.084 53.869 53.050 -0.443 0.000 0.856 18 N CB -0.159 38.087 38.487 -0.402 0.000 0.993 18 N HN 0.542 nan 8.380 nan 0.000 0.426 19 Q N 0.243 119.929 119.800 -0.190 0.000 2.084 19 Q HA -0.119 4.219 4.340 -0.002 0.000 0.202 19 Q C 2.226 178.140 176.000 -0.144 0.000 0.978 19 Q CA 1.095 56.818 55.803 -0.133 0.000 0.844 19 Q CB -0.108 28.581 28.738 -0.080 0.000 0.898 19 Q HN 0.494 nan 8.270 nan 0.000 0.426 20 C N 0.824 120.032 119.300 -0.153 0.000 2.413 20 C HA -0.135 4.323 4.460 -0.002 0.000 0.277 20 C C 2.332 177.205 174.990 -0.195 0.000 1.265 20 C CA 0.760 59.693 59.018 -0.142 0.000 1.752 20 C CB -0.668 27.014 27.740 -0.098 0.000 1.998 20 C HN 0.458 nan 8.230 nan 0.000 0.489 21 K N 0.688 120.912 120.400 -0.293 0.000 2.211 21 K HA -0.149 4.170 4.320 -0.002 0.000 0.204 21 K C 1.901 178.387 176.600 -0.189 0.000 1.047 21 K CA 1.137 57.254 56.287 -0.282 0.000 0.935 21 K CB -0.126 32.148 32.500 -0.376 0.000 0.728 21 K HN 0.554 nan 8.250 nan 0.000 0.452 22 K N 0.580 120.883 120.400 -0.162 0.000 2.365 22 K HA 0.000 4.319 4.320 -0.002 0.000 0.199 22 K C 0.471 177.006 176.600 -0.109 0.000 1.045 22 K CA 0.381 56.596 56.287 -0.120 0.000 0.962 22 K CB -0.043 32.396 32.500 -0.101 0.000 0.759 22 K HN 0.095 nan 8.250 nan 0.000 0.469 23 L N 2.325 123.476 121.223 -0.120 0.000 2.436 23 L HA 0.056 4.395 4.340 -0.002 0.000 0.265 23 L C 0.359 177.145 176.870 -0.139 0.000 1.168 23 L CA -0.793 53.976 54.840 -0.117 0.000 0.815 23 L CB 0.354 42.343 42.059 -0.116 0.000 1.109 23 L HN 0.186 nan 8.230 nan 0.000 0.462 24 N N -0.500 118.118 118.700 -0.136 0.000 2.434 24 N HA 0.075 4.813 4.740 -0.002 0.000 0.266 24 N C 0.198 175.547 175.510 -0.268 0.000 1.223 24 N CA -0.582 52.371 53.050 -0.162 0.000 0.972 24 N CB 0.556 38.973 38.487 -0.115 0.000 1.207 24 N HN 0.419 nan 8.380 nan 0.000 0.525 25 D N -0.407 119.782 120.400 -0.351 0.000 2.106 25 D HA -0.239 4.400 4.640 -0.002 0.000 0.191 25 D C 1.106 176.856 176.300 -0.916 0.000 0.997 25 D CA 1.717 55.258 54.000 -0.765 0.000 0.834 25 D CB -0.662 39.745 40.800 -0.656 0.000 0.956 25 D HN 0.872 nan 8.370 nan 0.000 0.448 26 D N 0.435 120.630 120.400 -0.342 0.000 2.149 26 D HA -0.199 4.439 4.640 -0.002 0.000 0.194 26 D C 1.675 177.941 176.300 -0.058 0.000 1.001 26 D CA 1.500 55.479 54.000 -0.036 0.000 0.849 26 D CB 0.016 40.830 40.800 0.023 0.000 0.939 26 D HN 0.302 nan 8.370 nan 0.000 0.449 27 E N -0.507 119.615 120.200 -0.131 0.000 2.107 27 E HA -0.051 4.297 4.350 -0.002 0.000 0.191 27 E C 2.379 178.922 176.600 -0.096 0.000 0.982 27 E CA 0.476 56.826 56.400 -0.084 0.000 0.809 27 E CB -0.022 29.628 29.700 -0.085 0.000 0.756 27 E HN 0.385 nan 8.360 nan 0.000 0.459 28 L N 0.157 121.253 121.223 -0.213 0.000 2.027 28 L HA -0.148 4.190 4.340 -0.002 0.000 0.206 28 L C 2.260 179.104 176.870 -0.044 0.000 1.074 28 L CA 0.828 55.562 54.840 -0.176 0.000 0.745 28 L CB -0.435 41.448 42.059 -0.292 0.000 0.898 28 L HN 0.101 nan 8.230 nan 0.000 0.433 29 F N 0.242 120.167 119.950 -0.041 0.000 2.120 29 F HA -0.232 4.293 4.527 -0.002 0.000 0.300 29 F C 2.807 178.609 175.800 0.003 0.000 1.095 29 F CA 1.321 59.288 58.000 -0.054 0.000 1.249 29 F CB -0.935 38.026 39.000 -0.065 0.000 0.995 29 F HN 0.056 nan 8.300 nan 0.000 0.480 30 R N 0.476 121.093 120.500 0.195 0.000 2.081 30 R HA -0.162 4.177 4.340 -0.002 0.000 0.235 30 R C 2.043 178.393 176.300 0.083 0.000 1.131 30 R CA 1.180 57.353 56.100 0.122 0.000 0.960 30 R CB -0.657 29.686 30.300 0.071 0.000 0.856 30 R HN 0.211 nan 8.270 nan 0.000 0.436 31 L N 1.421 122.679 121.223 0.058 0.000 2.261 31 L HA -0.113 4.225 4.340 -0.002 0.000 0.216 31 L C 2.195 179.102 176.870 0.062 0.000 1.114 31 L CA 1.208 56.070 54.840 0.036 0.000 0.777 31 L CB -0.577 41.492 42.059 0.017 0.000 0.910 31 L HN 0.233 nan 8.230 nan 0.000 0.440 32 L N -0.937 120.358 121.223 0.119 0.000 2.265 32 L HA -0.173 4.165 4.340 -0.002 0.000 0.215 32 L C 1.019 177.974 176.870 0.141 0.000 1.117 32 L CA 0.818 55.757 54.840 0.166 0.000 0.782 32 L CB -0.397 41.818 42.059 0.260 0.000 0.914 32 L HN 0.243 nan 8.230 nan 0.000 0.441 33 D N -0.772 119.683 120.400 0.091 0.000 2.388 33 D HA 0.046 4.684 4.640 -0.002 0.000 0.221 33 D C 0.184 176.412 176.300 -0.119 0.000 1.133 33 D CA 0.087 54.082 54.000 -0.008 0.000 0.831 33 D CB 0.031 40.826 40.800 -0.009 0.000 0.962 33 D HN 0.278 nan 8.370 nan 0.000 0.502 34 D N -0.614 119.737 120.400 -0.081 0.000 2.368 34 D HA -0.037 4.602 4.640 -0.002 0.000 0.240 34 D C 1.438 177.656 176.300 -0.137 0.000 1.169 34 D CA -0.060 53.863 54.000 -0.127 0.000 0.906 34 D CB 0.847 41.626 40.800 -0.036 0.000 1.187 34 D HN -0.017 nan 8.370 nan 0.000 0.435 35 H N 0.905 119.976 119.070 0.002 0.000 2.529 35 H HA 0.032 4.586 4.556 -0.003 0.000 0.277 35 H C 0.242 175.565 175.328 -0.007 0.000 0.999 35 H CA 0.436 56.480 56.048 -0.006 0.000 1.256 35 H CB -0.214 29.546 29.762 -0.003 0.000 1.402 35 H HN 0.332 nan 8.280 nan 0.000 0.566 36 N N 0.395 119.152 118.700 0.095 0.000 2.455 36 N HA -0.008 4.730 4.740 -0.002 0.000 0.280 36 N C 1.152 176.678 175.510 0.027 0.000 1.055 36 N CA -0.001 53.082 53.050 0.054 0.000 0.961 36 N CB 1.266 39.779 38.487 0.042 0.000 1.121 36 N HN -0.170 nan 8.380 nan 0.000 0.476 37 S N 2.965 118.673 115.700 0.014 0.000 2.353 37 S HA -0.150 4.319 4.470 -0.002 0.000 0.222 37 S C 1.641 176.232 174.600 -0.014 0.000 1.035 37 S CA 1.014 59.208 58.200 -0.011 0.000 1.025 37 S CB -0.388 62.799 63.200 -0.022 0.000 0.902 37 S HN 0.621 nan 8.310 nan 0.000 0.440 38 L N 1.821 123.042 121.223 -0.003 0.000 2.079 38 L HA -0.019 4.319 4.340 -0.002 0.000 0.210 38 L C 2.217 179.100 176.870 0.022 0.000 1.081 38 L CA 1.869 56.712 54.840 0.005 0.000 0.752 38 L CB -0.645 41.422 42.059 0.013 0.000 0.896 38 L HN 0.216 nan 8.230 nan 0.000 0.433 39 K N -0.942 119.471 120.400 0.023 0.000 2.057 39 K HA -0.141 4.177 4.320 -0.002 0.000 0.207 39 K C 2.210 178.831 176.600 0.036 0.000 1.049 39 K CA 1.417 57.721 56.287 0.028 0.000 0.931 39 K CB -0.091 32.422 32.500 0.021 0.000 0.714 39 K HN 0.362 nan 8.250 nan 0.000 0.440 40 R N 0.443 120.960 120.500 0.028 0.000 2.075 40 R HA -0.053 4.286 4.340 -0.002 0.000 0.232 40 R C 2.344 178.684 176.300 0.067 0.000 1.126 40 R CA 1.151 57.277 56.100 0.043 0.000 0.963 40 R CB -0.288 30.026 30.300 0.022 0.000 0.858 40 R HN 0.186 nan 8.270 nan 0.000 0.435 41 I N 0.263 120.853 120.570 0.033 0.000 2.202 41 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 41 I C 2.234 178.447 176.117 0.160 0.000 1.091 41 I CA 1.149 62.478 61.300 0.049 0.000 1.368 41 I CB -0.212 37.752 38.000 -0.061 0.000 1.058 41 I HN 0.074 nan 8.210 nan 0.000 0.410 42 S N 0.160 115.935 115.700 0.125 0.000 2.353 42 S HA -0.248 4.221 4.470 -0.002 0.000 0.222 42 S C 2.191 176.900 174.600 0.181 0.000 1.035 42 S CA 1.939 60.246 58.200 0.178 0.000 1.025 42 S CB -0.422 62.859 63.200 0.134 0.000 0.902 42 S HN 0.509 nan 8.310 nan 0.000 0.440 43 S N 1.657 117.425 115.700 0.112 0.000 2.353 43 S HA -0.157 4.311 4.470 -0.002 0.000 0.222 43 S C 2.089 176.752 174.600 0.104 0.000 1.035 43 S CA 1.487 59.730 58.200 0.072 0.000 1.025 43 S CB -0.630 62.601 63.200 0.051 0.000 0.902 43 S HN 0.529 nan 8.310 nan 0.000 0.440 44 A N 1.632 124.550 122.820 0.163 0.000 1.940 44 A HA -0.098 4.221 4.320 -0.002 0.000 0.219 44 A C 2.270 179.959 177.584 0.175 0.000 1.176 44 A CA 1.552 53.708 52.037 0.199 0.000 0.631 44 A CB -0.665 18.554 19.000 0.365 0.000 0.814 44 A HN 0.667 nan 8.150 nan 0.000 0.446 45 R N -0.707 119.943 120.500 0.249 0.000 2.081 45 R HA -0.090 4.248 4.340 -0.002 0.000 0.235 45 R C 2.008 178.448 176.300 0.234 0.000 1.131 45 R CA 1.493 57.727 56.100 0.223 0.000 0.960 45 R CB -0.581 29.877 30.300 0.263 0.000 0.856 45 R HN 0.415 nan 8.270 nan 0.000 0.436 46 V N 1.606 121.649 119.914 0.216 0.000 2.407 46 V HA -0.220 3.898 4.120 -0.002 0.000 0.248 46 V C 2.313 178.423 176.094 0.025 0.000 1.055 46 V CA 1.588 63.935 62.300 0.078 0.000 1.049 46 V CB -0.476 31.309 31.823 -0.065 0.000 0.662 46 V HN 0.289 nan 8.190 nan 0.000 0.455 47 L N -0.511 120.725 121.223 0.022 0.000 2.046 47 L HA -0.232 4.106 4.340 -0.002 0.000 0.208 47 L C 2.703 179.574 176.870 0.002 0.000 1.077 47 L CA 1.634 56.476 54.840 0.004 0.000 0.747 47 L CB -0.629 41.451 42.059 0.035 0.000 0.896 47 L HN 0.366 nan 8.230 nan 0.000 0.432 48 Q N -0.415 119.378 119.800 -0.011 0.000 2.170 48 Q HA -0.232 4.107 4.340 -0.002 0.000 0.203 48 Q C 2.177 178.170 176.000 -0.011 0.000 0.976 48 Q CA 1.303 57.076 55.803 -0.051 0.000 0.858 48 Q CB -0.143 28.513 28.738 -0.136 0.000 0.907 48 Q HN 0.362 nan 8.270 nan 0.000 0.433 49 L N 0.504 121.744 121.223 0.029 0.000 2.023 49 L HA -0.125 4.214 4.340 -0.002 0.000 0.205 49 L C 1.979 178.860 176.870 0.018 0.000 1.073 49 L CA 1.762 56.628 54.840 0.045 0.000 0.745 49 L CB -0.029 42.089 42.059 0.100 0.000 0.900 49 L HN -0.036 nan 8.230 nan 0.000 0.435 50 R N -0.201 120.300 120.500 0.001 0.000 2.156 50 R HA 0.239 4.578 4.340 -0.002 0.000 0.207 50 R C 0.889 177.184 176.300 -0.008 0.000 1.040 50 R CA 0.444 56.536 56.100 -0.013 0.000 1.013 50 R CB -0.695 29.582 30.300 -0.039 0.000 0.931 50 R HN 0.445 nan 8.270 nan 0.000 0.465 51 G N 1.537 110.335 108.800 -0.004 0.000 2.937 51 G HA2 -0.080 3.878 3.960 -0.002 0.000 0.313 51 G HA3 -0.080 3.878 3.960 -0.002 0.000 0.313 51 G C 0.099 175.010 174.900 0.017 0.000 0.257 51 G CA 0.716 45.823 45.100 0.011 0.000 1.209 51 G HN 0.388 nan 8.290 nan 0.000 0.211 52 G N 1.098 109.918 108.800 0.033 0.000 3.016 52 G HA2 0.483 4.442 3.960 -0.002 0.000 0.270 52 G HA3 0.483 4.442 3.960 -0.002 0.000 0.270 52 G C 0.751 175.674 174.900 0.038 0.000 1.352 52 G CA 0.447 45.565 45.100 0.030 0.000 1.060 52 G HN 0.671 nan 8.290 nan 0.000 0.538 53 Q N -0.430 119.387 119.800 0.028 0.000 2.133 53 Q HA -0.168 4.170 4.340 -0.002 0.000 0.208 53 Q C 1.750 177.760 176.000 0.016 0.000 0.991 53 Q CA 2.782 58.596 55.803 0.018 0.000 0.867 53 Q CB -0.325 28.421 28.738 0.013 0.000 0.911 53 Q HN 0.569 nan 8.270 nan 0.000 0.417 54 D N -0.485 119.943 120.400 0.047 0.000 2.144 54 D HA -0.125 4.514 4.640 -0.002 0.000 0.199 54 D C 1.617 177.927 176.300 0.017 0.000 0.984 54 D CA 1.590 55.616 54.000 0.043 0.000 0.834 54 D CB -0.474 40.416 40.800 0.150 0.000 0.955 54 D HN 0.443 nan 8.370 nan 0.000 0.465 55 A N 0.463 123.375 122.820 0.153 0.000 1.929 55 A HA -0.085 4.233 4.320 -0.002 0.000 0.216 55 A C 2.498 180.068 177.584 -0.024 0.000 1.176 55 A CA 0.940 53.068 52.037 0.152 0.000 0.628 55 A CB -0.641 18.494 19.000 0.226 0.000 0.816 55 A HN 0.129 nan 8.150 nan 0.000 0.444 56 V N 0.212 120.118 119.914 -0.013 0.000 2.255 56 V HA -0.306 3.812 4.120 -0.002 0.000 0.247 56 V C 2.642 178.697 176.094 -0.065 0.000 1.051 56 V CA 2.354 64.633 62.300 -0.033 0.000 1.018 56 V CB -0.872 30.943 31.823 -0.013 0.000 0.641 56 V HN 0.526 nan 8.190 nan 0.000 0.445 57 R N -0.516 119.940 120.500 -0.073 0.000 2.083 57 R HA -0.145 4.194 4.340 -0.002 0.000 0.237 57 R C 2.351 178.570 176.300 -0.135 0.000 1.137 57 R CA 1.536 57.585 56.100 -0.084 0.000 0.951 57 R CB -0.604 29.650 30.300 -0.076 0.000 0.851 57 R HN 0.349 nan 8.270 nan 0.000 0.434 58 L N 0.834 121.906 121.223 -0.253 0.000 2.079 58 L HA -0.144 4.194 4.340 -0.002 0.000 0.210 58 L C 2.177 178.831 176.870 -0.359 0.000 1.081 58 L CA 2.065 56.669 54.840 -0.393 0.000 0.752 58 L CB -1.040 40.556 42.059 -0.771 0.000 0.896 58 L HN 0.197 nan 8.230 nan 0.000 0.433 59 A N 0.166 122.823 122.820 -0.271 0.000 1.902 59 A HA -0.210 4.108 4.320 -0.002 0.000 0.217 59 A C 2.229 179.802 177.584 -0.017 0.000 1.181 59 A CA 1.756 53.699 52.037 -0.158 0.000 0.623 59 A CB -0.582 18.364 19.000 -0.091 0.000 0.818 59 A HN 0.476 nan 8.150 nan 0.000 0.443 60 I N -0.326 120.228 120.570 -0.026 0.000 2.127 60 I HA -0.293 3.875 4.170 -0.002 0.000 0.241 60 I C 2.564 178.708 176.117 0.045 0.000 1.075 60 I CA 1.832 63.136 61.300 0.007 0.000 1.334 60 I CB -0.503 37.492 38.000 -0.009 0.000 1.040 60 I HN 0.441 nan 8.210 nan 0.000 0.405 61 E N 0.318 120.546 120.200 0.046 0.000 2.058 61 E HA -0.245 4.103 4.350 -0.002 0.000 0.194 61 E C 2.191 178.908 176.600 0.195 0.000 0.997 61 E CA 1.402 57.859 56.400 0.094 0.000 0.801 61 E CB -0.240 29.512 29.700 0.087 0.000 0.746 61 E HN 0.319 nan 8.360 nan 0.000 0.450 62 F N 0.814 120.735 119.950 -0.047 0.000 2.192 62 F HA -0.224 4.302 4.527 -0.002 0.000 0.301 62 F C 2.347 178.135 175.800 -0.020 0.000 1.079 62 F CA 0.348 58.328 58.000 -0.035 0.000 1.303 62 F CB -0.758 38.224 39.000 -0.030 0.000 1.024 62 F HN 0.128 nan 8.300 nan 0.000 0.494 63 C N -1.061 118.341 119.300 0.170 0.000 2.419 63 C HA -0.117 4.341 4.460 -0.002 0.000 0.283 63 C C 2.523 177.540 174.990 0.045 0.000 1.373 63 C CA 1.385 60.454 59.018 0.085 0.000 1.781 63 C CB -1.356 26.415 27.740 0.052 0.000 1.886 63 C HN 0.294 nan 8.230 nan 0.000 0.520 64 S N -0.786 114.937 115.700 0.040 0.000 2.568 64 S HA 0.071 4.539 4.470 -0.002 0.000 0.232 64 S C 0.002 174.596 174.600 -0.009 0.000 0.975 64 S CA -0.225 57.983 58.200 0.014 0.000 0.949 64 S CB -0.110 63.098 63.200 0.014 0.000 0.829 64 S HN 0.687 nan 8.310 nan 0.000 0.479 65 D N 1.594 121.972 120.400 -0.037 0.000 2.362 65 D HA 0.119 4.758 4.640 -0.002 0.000 0.242 65 D C 1.184 177.447 176.300 -0.061 0.000 1.132 65 D CA 0.098 54.041 54.000 -0.095 0.000 0.907 65 D CB 0.650 41.304 40.800 -0.242 0.000 1.195 65 D HN -0.084 nan 8.370 nan 0.000 0.429 66 K N 1.780 122.145 120.400 -0.059 0.000 2.155 66 K HA -0.104 4.215 4.320 -0.002 0.000 0.203 66 K C 0.307 176.906 176.600 -0.003 0.000 1.052 66 K CA 0.311 56.584 56.287 -0.022 0.000 0.948 66 K CB -0.032 32.455 32.500 -0.022 0.000 0.728 66 K HN 0.497 nan 8.250 nan 0.000 0.448 67 N N 0.399 119.067 118.700 -0.054 0.000 2.442 67 N HA -0.062 4.676 4.740 -0.002 0.000 0.265 67 N C 0.816 176.292 175.510 -0.056 0.000 1.138 67 N CA -0.341 52.682 53.050 -0.046 0.000 0.956 67 N CB 0.482 38.885 38.487 -0.141 0.000 1.067 67 N HN 0.136 nan 8.380 nan 0.000 0.474 68 Y N 4.267 124.535 120.300 -0.053 0.000 2.421 68 Y HA -0.023 4.526 4.550 -0.001 0.000 0.292 68 Y C 1.421 177.304 175.900 -0.029 0.000 1.136 68 Y CA 0.593 58.671 58.100 -0.036 0.000 1.255 68 Y CB -0.326 38.119 38.460 -0.025 0.000 0.991 68 Y HN 0.526 nan 8.280 nan 0.000 0.552 69 I N 0.585 120.668 120.570 -0.812 0.000 2.252 69 I HA -0.228 3.940 4.170 -0.002 0.000 0.245 69 I C 2.578 178.548 176.117 -0.245 0.000 1.102 69 I CA 1.390 62.342 61.300 -0.581 0.000 1.385 69 I CB -0.417 37.277 38.000 -0.510 0.000 1.064 69 I HN 0.158 nan 8.210 nan 0.000 0.414 70 R N 0.460 120.811 120.500 -0.250 0.000 2.092 70 R HA -0.073 4.265 4.340 -0.002 0.000 0.231 70 R C 2.477 178.773 176.300 -0.007 0.000 1.119 70 R CA 1.011 56.978 56.100 -0.223 0.000 0.970 70 R CB -0.183 29.673 30.300 -0.741 0.000 0.864 70 R HN 0.352 nan 8.270 nan 0.000 0.440 71 R N 0.272 120.749 120.500 -0.038 0.000 2.075 71 R HA -0.136 4.202 4.340 -0.002 0.000 0.232 71 R C 1.823 178.170 176.300 0.077 0.000 1.126 71 R CA 1.665 57.792 56.100 0.046 0.000 0.963 71 R CB -0.340 29.984 30.300 0.040 0.000 0.858 71 R HN 0.214 nan 8.270 nan 0.000 0.435 72 D N 0.843 121.269 120.400 0.044 0.000 2.084 72 D HA -0.152 4.487 4.640 -0.002 0.000 0.194 72 D C 1.816 178.183 176.300 0.112 0.000 0.990 72 D CA 0.933 54.967 54.000 0.056 0.000 0.826 72 D CB 0.014 40.814 40.800 0.001 0.000 0.971 72 D HN -0.043 nan 8.370 nan 0.000 0.453 73 I N 0.680 121.322 120.570 0.120 0.000 2.264 73 I HA -0.133 4.036 4.170 -0.002 0.000 0.248 73 I C 2.335 178.606 176.117 0.256 0.000 1.111 73 I CA 1.542 62.969 61.300 0.211 0.000 1.382 73 I CB -1.369 36.765 38.000 0.224 0.000 1.060 73 I HN 0.195 nan 8.210 nan 0.000 0.418 74 G N 0.039 108.988 108.800 0.248 0.000 2.402 74 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.216 74 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.216 74 G C 1.815 176.783 174.900 0.113 0.000 1.162 74 G CA 0.822 46.026 45.100 0.173 0.000 0.777 74 G HN 0.497 nan 8.290 nan 0.000 0.539 75 A N 0.270 123.163 122.820 0.121 0.000 1.930 75 A HA 0.114 4.432 4.320 -0.002 0.000 0.217 75 A C 2.129 179.788 177.584 0.124 0.000 1.175 75 A CA 1.491 53.578 52.037 0.084 0.000 0.627 75 A CB -0.496 18.546 19.000 0.070 0.000 0.815 75 A HN 0.385 nan 8.150 nan 0.000 0.443 76 F N 0.839 120.798 119.950 0.016 0.000 2.075 76 F HA -0.152 4.373 4.527 -0.003 0.000 0.297 76 F C 1.949 177.759 175.800 0.016 0.000 1.113 76 F CA 1.579 59.587 58.000 0.013 0.000 1.218 76 F CB -0.436 38.574 39.000 0.017 0.000 0.984 76 F HN 0.180 nan 8.300 nan 0.000 0.472 77 I N -0.197 120.347 120.570 -0.043 0.000 2.151 77 I HA -0.329 3.840 4.170 -0.002 0.000 0.243 77 I C 2.246 178.273 176.117 -0.152 0.000 1.080 77 I CA 0.997 62.196 61.300 -0.167 0.000 1.339 77 I CB -0.595 37.387 38.000 -0.029 0.000 1.039 77 I HN 0.169 nan 8.210 nan 0.000 0.409 78 L N 0.852 122.033 121.223 -0.071 0.000 2.261 78 L HA -0.125 4.213 4.340 -0.002 0.000 0.216 78 L C 2.408 179.240 176.870 -0.064 0.000 1.114 78 L CA 1.747 56.554 54.840 -0.054 0.000 0.777 78 L CB -1.532 40.509 42.059 -0.030 0.000 0.910 78 L HN 0.230 nan 8.230 nan 0.000 0.440 79 G N -1.988 106.758 108.800 -0.091 0.000 2.484 79 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.218 79 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.218 79 G C 1.442 176.300 174.900 -0.069 0.000 1.130 79 G CA 0.401 45.462 45.100 -0.064 0.000 0.784 79 G HN 0.492 nan 8.290 nan 0.000 0.543 80 Q N -1.237 118.484 119.800 -0.130 0.000 2.179 80 Q HA 0.350 4.688 4.340 -0.002 0.000 0.244 80 Q C 0.565 176.526 176.000 -0.066 0.000 0.808 80 Q CA -0.498 55.249 55.803 -0.094 0.000 0.955 80 Q CB 1.125 29.777 28.738 -0.142 0.000 1.141 80 Q HN 0.416 nan 8.270 nan 0.000 0.485 81 I N 2.022 122.548 120.570 -0.074 0.000 2.813 81 I HA -0.033 4.135 4.170 -0.002 0.000 0.287 81 I C -0.166 175.943 176.117 -0.012 0.000 1.196 81 I CA 0.121 61.397 61.300 -0.041 0.000 1.421 81 I CB 0.611 38.587 38.000 -0.040 0.000 1.365 81 I HN -0.048 nan 8.210 nan 0.000 0.591 82 K N 7.854 128.253 120.400 -0.001 0.000 2.298 82 K HA 0.404 4.722 4.320 -0.002 0.000 0.280 82 K C -0.652 175.957 176.600 0.014 0.000 1.032 82 K CA -0.161 56.133 56.287 0.011 0.000 0.958 82 K CB 0.792 33.300 32.500 0.013 0.000 0.978 82 K HN 0.487 nan 8.250 nan 0.000 0.472 83 I N -0.604 119.980 120.570 0.024 0.000 2.686 83 I HA 0.318 4.486 4.170 -0.002 0.000 0.295 83 I C 0.201 176.338 176.117 0.032 0.000 1.114 83 I CA -1.354 59.962 61.300 0.026 0.000 1.038 83 I CB 1.189 39.208 38.000 0.031 0.000 1.238 83 I HN 0.665 nan 8.210 nan 0.000 0.420 84 C N 2.730 122.046 119.300 0.027 0.000 2.746 84 C HA 0.157 4.616 4.460 -0.002 0.000 0.403 84 C C 1.754 176.766 174.990 0.037 0.000 1.270 84 C CA -0.314 58.721 59.018 0.027 0.000 1.978 84 C CB -0.133 27.620 27.740 0.022 0.000 2.724 84 C HN 1.051 nan 8.230 nan 0.000 0.678 85 K N 0.236 120.655 120.400 0.032 0.000 2.283 85 K HA -0.030 4.288 4.320 -0.002 0.000 0.202 85 K C 1.584 178.208 176.600 0.040 0.000 1.048 85 K CA 1.377 57.686 56.287 0.035 0.000 0.948 85 K CB -0.106 32.406 32.500 0.021 0.000 0.742 85 K HN 0.634 nan 8.250 nan 0.000 0.458 86 K N -1.380 119.041 120.400 0.034 0.000 2.417 86 K HA 0.148 4.466 4.320 -0.002 0.000 0.196 86 K C 0.418 177.043 176.600 0.041 0.000 1.023 86 K CA 0.208 56.515 56.287 0.034 0.000 1.122 86 K CB 0.179 32.693 32.500 0.024 0.000 0.850 86 K HN 0.103 nan 8.250 nan 0.000 0.521 87 C N -1.203 118.126 119.300 0.048 0.000 3.757 87 C HA 0.203 4.662 4.460 -0.002 0.000 0.358 87 C C 2.041 177.072 174.990 0.068 0.000 1.484 87 C CA -0.645 58.402 59.018 0.048 0.000 1.862 87 C CB 0.226 27.985 27.740 0.032 0.000 2.654 87 C HN 0.550 nan 8.230 nan 0.000 0.699 88 E N 1.784 122.039 120.200 0.092 0.000 2.049 88 E HA -0.264 4.085 4.350 -0.002 0.000 0.198 88 E C 1.227 177.936 176.600 0.181 0.000 1.007 88 E CA 1.702 58.187 56.400 0.140 0.000 0.809 88 E CB 0.040 29.851 29.700 0.185 0.000 0.749 88 E HN 0.526 nan 8.360 nan 0.000 0.450 89 D N 0.014 120.542 120.400 0.213 0.000 2.123 89 D HA -0.152 4.487 4.640 -0.002 0.000 0.196 89 D C 1.635 178.032 176.300 0.161 0.000 0.992 89 D CA 0.990 55.134 54.000 0.239 0.000 0.833 89 D CB -0.492 40.426 40.800 0.196 0.000 0.954 89 D HN 0.313 nan 8.370 nan 0.000 0.455 90 N N 0.078 118.840 118.700 0.104 0.000 2.166 90 N HA -0.111 4.628 4.740 -0.002 0.000 0.186 90 N C 1.935 177.468 175.510 0.039 0.000 1.019 90 N CA 0.564 53.653 53.050 0.066 0.000 0.856 90 N CB 0.204 38.718 38.487 0.045 0.000 0.993 90 N HN 0.002 nan 8.380 nan 0.000 0.426 91 V N 1.024 120.959 119.914 0.035 0.000 2.358 91 V HA -0.202 3.917 4.120 -0.002 0.000 0.246 91 V C 1.863 177.921 176.094 -0.059 0.000 1.047 91 V CA 1.353 63.650 62.300 -0.006 0.000 1.035 91 V CB -0.609 31.216 31.823 0.003 0.000 0.658 91 V HN 0.237 nan 8.190 nan 0.000 0.452 92 F N 1.790 121.619 119.950 -0.202 0.000 2.095 92 F HA -0.237 4.289 4.527 -0.002 0.000 0.298 92 F C 2.167 177.853 175.800 -0.190 0.000 1.104 92 F CA 2.371 60.169 58.000 -0.337 0.000 1.232 92 F CB -0.549 37.985 39.000 -0.776 0.000 0.987 92 F HN 0.231 nan 8.300 nan 0.000 0.475 93 N N 0.386 119.085 118.700 -0.001 0.000 2.149 93 N HA -0.212 4.527 4.740 -0.002 0.000 0.188 93 N C 1.962 177.403 175.510 -0.116 0.000 1.019 93 N CA 1.595 54.631 53.050 -0.024 0.000 0.857 93 N CB -0.238 38.293 38.487 0.073 0.000 0.997 93 N HN 0.324 nan 8.380 nan 0.000 0.426 94 I N 0.420 120.931 120.570 -0.099 0.000 2.226 94 I HA -0.240 3.928 4.170 -0.002 0.000 0.245 94 I C 1.645 177.676 176.117 -0.143 0.000 1.100 94 I CA 0.782 62.029 61.300 -0.089 0.000 1.374 94 I CB -0.086 37.882 38.000 -0.054 0.000 1.057 94 I HN 0.148 nan 8.210 nan 0.000 0.413 95 L N 0.478 121.559 121.223 -0.236 0.000 2.056 95 L HA -0.205 4.133 4.340 -0.002 0.000 0.207 95 L C 2.265 178.954 176.870 -0.302 0.000 1.078 95 L CA 1.660 56.344 54.840 -0.260 0.000 0.749 95 L CB -1.754 40.108 42.059 -0.329 0.000 0.901 95 L HN 0.386 nan 8.230 nan 0.000 0.433 96 N N -0.016 118.402 118.700 -0.470 0.000 2.069 96 N HA -0.195 4.543 4.740 -0.002 0.000 0.191 96 N C 1.033 176.443 175.510 -0.167 0.000 1.031 96 N CA 0.620 53.449 53.050 -0.368 0.000 0.852 96 N CB 0.069 38.312 38.487 -0.408 0.000 1.018 96 N HN 0.380 nan 8.380 nan 0.000 0.423 100 L N 0.206 121.412 121.223 -0.029 0.000 2.357 100 L HA 0.252 4.591 4.340 -0.002 0.000 0.211 100 L C 1.429 178.296 176.870 -0.005 0.000 1.075 100 L CA 0.745 55.579 54.840 -0.010 0.000 0.830 100 L CB 0.053 42.108 42.059 -0.007 0.000 0.996 100 L HN 0.363 nan 8.230 nan 0.000 0.467 101 N N -1.618 117.076 118.700 -0.010 0.000 2.171 101 N HA 0.031 4.769 4.740 -0.002 0.000 0.212 101 N C -0.051 175.456 175.510 -0.004 0.000 1.184 101 N CA 0.059 53.106 53.050 -0.006 0.000 0.888 101 N CB 0.796 39.280 38.487 -0.006 0.000 1.038 101 N HN 0.184 nan 8.380 nan 0.000 0.517 102 D N 1.686 122.084 120.400 -0.004 0.000 2.424 102 D HA 0.030 4.669 4.640 -0.002 0.000 0.244 102 D C 0.787 177.086 176.300 -0.000 0.000 1.134 102 D CA 0.171 54.173 54.000 0.003 0.000 0.881 102 D CB 1.304 42.111 40.800 0.013 0.000 1.191 102 D HN -0.047 nan 8.370 nan 0.000 0.445 103 K N 1.033 121.431 120.400 -0.003 0.000 2.442 103 K HA -0.075 4.243 4.320 -0.002 0.000 0.198 103 K C 0.826 177.405 176.600 -0.034 0.000 1.042 103 K CA 0.297 56.573 56.287 -0.018 0.000 0.958 103 K CB 0.116 32.602 32.500 -0.022 0.000 0.766 103 K HN 0.159 nan 8.250 nan 0.000 0.474 104 S N -0.296 115.394 115.700 -0.018 0.000 2.442 104 S HA 0.398 4.867 4.470 -0.002 0.000 0.297 104 S C 0.814 175.410 174.600 -0.007 0.000 1.131 104 S CA -0.505 57.673 58.200 -0.037 0.000 1.092 104 S CB 1.690 64.900 63.200 0.017 0.000 0.998 104 S HN 0.213 nan 8.310 nan 0.000 0.478 105 A N 4.134 126.939 122.820 -0.024 0.000 1.972 105 A HA -0.022 4.297 4.320 -0.002 0.000 0.219 105 A C 2.291 179.882 177.584 0.012 0.000 1.169 105 A CA 1.533 53.565 52.037 -0.008 0.000 0.635 105 A CB -1.344 17.645 19.000 -0.017 0.000 0.810 105 A HN 0.957 nan 8.150 nan 0.000 0.446 106 C N -1.263 118.056 119.300 0.032 0.000 2.413 106 C HA -0.110 4.349 4.460 -0.002 0.000 0.277 106 C C 2.720 177.747 174.990 0.062 0.000 1.228 106 C CA 1.196 60.251 59.018 0.062 0.000 1.731 106 C CB -1.337 26.487 27.740 0.139 0.000 2.042 106 C HN 0.475 nan 8.230 nan 0.000 0.468 107 V N 0.963 120.930 119.914 0.089 0.000 2.287 107 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 107 V C 2.606 178.722 176.094 0.036 0.000 1.053 107 V CA 1.969 64.311 62.300 0.070 0.000 1.027 107 V CB -0.718 31.154 31.823 0.081 0.000 0.646 107 V HN 0.503 nan 8.190 nan 0.000 0.447 108 R N 0.042 120.556 120.500 0.022 0.000 2.083 108 R HA -0.173 4.166 4.340 -0.002 0.000 0.237 108 R C 2.477 178.778 176.300 0.001 0.000 1.137 108 R CA 1.591 57.694 56.100 0.004 0.000 0.951 108 R CB -0.727 29.573 30.300 -0.000 0.000 0.851 108 R HN 0.552 nan 8.270 nan 0.000 0.434 109 A N 0.616 123.438 122.820 0.004 0.000 1.865 109 A HA -0.186 4.132 4.320 -0.002 0.000 0.217 109 A C 2.275 179.865 177.584 0.010 0.000 1.191 109 A CA 2.167 54.202 52.037 -0.003 0.000 0.623 109 A CB -1.022 17.972 19.000 -0.010 0.000 0.826 109 A HN 0.306 nan 8.150 nan 0.000 0.444 110 T N 0.288 114.855 114.554 0.023 0.000 2.684 110 T HA -0.056 4.292 4.350 -0.002 0.000 0.267 110 T C 2.217 176.954 174.700 0.062 0.000 1.036 110 T CA 1.779 63.912 62.100 0.055 0.000 1.148 110 T CB -0.528 68.381 68.868 0.068 0.000 0.863 110 T HN 0.626 nan 8.240 nan 0.000 0.436 111 A N 1.090 123.928 122.820 0.030 0.000 1.908 111 A HA -0.055 4.264 4.320 -0.002 0.000 0.218 111 A C 2.291 179.859 177.584 -0.027 0.000 1.181 111 A CA 1.355 53.388 52.037 -0.007 0.000 0.627 111 A CB -0.825 18.155 19.000 -0.034 0.000 0.818 111 A HN 0.535 nan 8.150 nan 0.000 0.445 112 I N -0.556 120.006 120.570 -0.014 0.000 2.226 112 I HA -0.282 3.886 4.170 -0.002 0.000 0.245 112 I C 2.495 178.640 176.117 0.046 0.000 1.100 112 I CA 1.777 63.070 61.300 -0.011 0.000 1.374 112 I CB -0.460 37.534 38.000 -0.009 0.000 1.057 112 I HN 0.414 nan 8.210 nan 0.000 0.413 113 E N 0.374 120.630 120.200 0.094 0.000 2.110 113 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 113 E C 2.310 179.017 176.600 0.179 0.000 0.988 113 E CA 1.562 58.085 56.400 0.205 0.000 0.804 113 E CB -0.042 29.734 29.700 0.126 0.000 0.745 113 E HN 0.341 nan 8.360 nan 0.000 0.458 114 S N 0.085 115.842 115.700 0.096 0.000 2.383 114 S HA -0.145 4.323 4.470 -0.002 0.000 0.227 114 S C 2.230 176.842 174.600 0.021 0.000 1.026 114 S CA 1.554 59.785 58.200 0.053 0.000 0.981 114 S CB -0.409 62.802 63.200 0.017 0.000 0.818 114 S HN 0.527 nan 8.310 nan 0.000 0.472 115 T N 0.720 115.256 114.554 -0.031 0.000 2.915 115 T HA 0.089 4.438 4.350 -0.002 0.000 0.269 115 T C 1.843 176.608 174.700 0.108 0.000 1.071 115 T CA 1.002 63.078 62.100 -0.039 0.000 1.132 115 T CB -0.402 68.357 68.868 -0.182 0.000 0.878 115 T HN 0.318 nan 8.240 nan 0.000 0.479 116 A N 1.774 124.633 122.820 0.064 0.000 1.873 116 A HA -0.079 4.239 4.320 -0.002 0.000 0.215 116 A C 2.600 180.219 177.584 0.058 0.000 1.186 116 A CA 1.215 53.252 52.037 0.001 0.000 0.616 116 A CB -0.633 18.279 19.000 -0.145 0.000 0.823 116 A HN 0.468 nan 8.150 nan 0.000 0.442 117 Q N -0.037 119.838 119.800 0.125 0.000 2.045 117 Q HA -0.202 4.137 4.340 -0.002 0.000 0.206 117 Q C 2.214 178.276 176.000 0.103 0.000 0.991 117 Q CA 1.659 57.534 55.803 0.120 0.000 0.851 117 Q CB -0.501 28.295 28.738 0.096 0.000 0.911 117 Q HN 0.639 nan 8.270 nan 0.000 0.418 118 R N 0.030 120.600 120.500 0.117 0.000 2.096 118 R HA -0.099 4.239 4.340 -0.002 0.000 0.235 118 R C 2.479 178.914 176.300 0.225 0.000 1.127 118 R CA 1.152 57.347 56.100 0.158 0.000 0.968 118 R CB -0.903 29.493 30.300 0.160 0.000 0.861 118 R HN 0.334 nan 8.270 nan 0.000 0.440 119 C N 1.366 120.798 119.300 0.220 0.000 2.446 119 C HA -0.062 4.396 4.460 -0.002 0.000 0.277 119 C C 2.698 177.751 174.990 0.104 0.000 1.275 119 C CA 0.660 59.799 59.018 0.201 0.000 1.727 119 C CB -0.690 27.143 27.740 0.155 0.000 2.010 119 C HN 0.430 nan 8.230 nan 0.000 0.486 120 K N 0.452 120.895 120.400 0.072 0.000 2.063 120 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 120 K C 2.084 178.714 176.600 0.050 0.000 1.048 120 K CA 1.608 57.922 56.287 0.045 0.000 0.928 120 K CB -0.127 32.400 32.500 0.044 0.000 0.713 120 K HN 0.521 nan 8.250 nan 0.000 0.442 121 K N -0.222 120.221 120.400 0.071 0.000 2.365 121 K HA -0.064 4.255 4.320 -0.002 0.000 0.199 121 K C 0.361 176.991 176.600 0.051 0.000 1.045 121 K CA 0.670 56.994 56.287 0.061 0.000 0.962 121 K CB -0.070 32.472 32.500 0.071 0.000 0.759 121 K HN 0.221 nan 8.250 nan 0.000 0.469 122 N N 0.034 118.772 118.700 0.064 0.000 2.793 122 N HA 0.105 4.843 4.740 -0.002 0.000 0.251 122 N C -2.679 172.785 175.510 -0.077 0.000 1.308 122 N CA -1.122 51.919 53.050 -0.015 0.000 0.781 122 N CB 1.451 39.936 38.487 -0.004 0.000 1.439 122 N HN -0.289 nan 8.380 nan 0.000 0.562 123 P HA -0.132 nan 4.420 nan 0.000 0.224 123 P C 1.402 178.591 177.300 -0.186 0.000 1.142 123 P CA 0.787 63.834 63.100 -0.089 0.000 0.778 123 P CB -0.100 31.563 31.700 -0.063 0.000 0.764 124 I N -5.482 114.879 120.570 -0.348 0.000 2.530 124 I HA -0.250 3.919 4.170 -0.002 0.000 0.257 124 I C 1.148 176.976 176.117 -0.482 0.000 1.179 124 I CA 1.703 62.740 61.300 -0.438 0.000 1.440 124 I CB -1.074 36.575 38.000 -0.586 0.000 1.087 124 I HN -0.077 nan 8.210 nan 0.000 0.440 125 Y N 1.554 121.686 120.300 -0.280 0.000 2.490 125 Y HA 0.141 4.690 4.550 -0.002 0.000 0.281 125 Y C 2.661 178.433 175.900 -0.213 0.000 1.174 125 Y CA 0.185 58.012 58.100 -0.455 0.000 1.295 125 Y CB -0.708 37.223 38.460 -0.882 0.000 1.062 125 Y HN 0.168 nan 8.280 nan 0.000 0.522 126 S N 1.058 116.749 115.700 -0.016 0.000 2.359 126 S HA -0.189 4.280 4.470 -0.002 0.000 0.222 126 S C -0.297 174.321 174.600 0.030 0.000 1.038 126 S CA 1.801 60.011 58.200 0.017 0.000 1.051 126 S CB -1.376 61.819 63.200 -0.008 0.000 0.944 126 S HN 0.325 nan 8.310 nan 0.000 0.433 127 P HA -0.140 nan 4.420 nan 0.000 0.216 127 P C 1.165 178.500 177.300 0.058 0.000 1.157 127 P CA 1.381 64.494 63.100 0.022 0.000 0.880 127 P CB -0.014 31.687 31.700 0.002 0.000 0.791 128 K N -1.070 119.382 120.400 0.086 0.000 2.097 128 K HA -0.084 4.235 4.320 -0.002 0.000 0.206 128 K C 2.016 178.731 176.600 0.191 0.000 1.049 128 K CA 0.999 57.384 56.287 0.163 0.000 0.933 128 K CB -0.512 32.145 32.500 0.261 0.000 0.717 128 K HN 0.077 nan 8.250 nan 0.000 0.442 129 I N 0.786 121.472 120.570 0.193 0.000 2.286 129 I HA -0.228 3.940 4.170 -0.002 0.000 0.248 129 I C 2.147 178.312 176.117 0.081 0.000 1.115 129 I CA 1.301 62.693 61.300 0.155 0.000 1.392 129 I CB -0.651 37.422 38.000 0.122 0.000 1.065 129 I HN -0.034 nan 8.210 nan 0.000 0.418 130 V N 0.562 120.516 119.914 0.067 0.000 2.307 130 V HA -0.246 3.873 4.120 -0.002 0.000 0.245 130 V C 2.456 178.582 176.094 0.053 0.000 1.045 130 V CA 1.622 63.949 62.300 0.046 0.000 1.024 130 V CB -0.570 31.275 31.823 0.036 0.000 0.651 130 V HN 0.393 nan 8.190 nan 0.000 0.449 131 E N -0.444 119.794 120.200 0.063 0.000 2.110 131 E HA -0.296 4.053 4.350 -0.002 0.000 0.193 131 E C 2.315 178.954 176.600 0.066 0.000 0.988 131 E CA 1.467 57.905 56.400 0.063 0.000 0.804 131 E CB -0.073 29.666 29.700 0.066 0.000 0.745 131 E HN 0.634 nan 8.360 nan 0.000 0.458 132 Q N 0.186 120.027 119.800 0.069 0.000 2.084 132 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 132 Q C 2.058 178.082 176.000 0.040 0.000 0.978 132 Q CA 1.737 57.571 55.803 0.052 0.000 0.844 132 Q CB 0.090 28.857 28.738 0.049 0.000 0.898 132 Q HN 0.099 nan 8.270 nan 0.000 0.426 133 S N 0.659 116.379 115.700 0.032 0.000 2.428 133 S HA -0.124 4.345 4.470 -0.002 0.000 0.230 133 S C 1.668 176.287 174.600 0.033 0.000 1.014 133 S CA 0.876 59.081 58.200 0.008 0.000 0.957 133 S CB -0.096 63.098 63.200 -0.010 0.000 0.784 133 S HN 0.417 nan 8.310 nan 0.000 0.499 134 Q N 0.183 120.027 119.800 0.074 0.000 2.297 134 Q HA -0.097 4.242 4.340 -0.002 0.000 0.208 134 Q C 2.066 178.211 176.000 0.242 0.000 0.981 134 Q CA 1.318 57.209 55.803 0.145 0.000 0.876 134 Q CB -0.267 28.541 28.738 0.117 0.000 0.921 134 Q HN 0.769 nan 8.270 nan 0.000 0.446 135 I N -3.632 117.039 120.570 0.168 0.000 3.718 135 I HA 0.042 4.211 4.170 -0.002 0.000 0.297 135 I C 1.961 178.184 176.117 0.176 0.000 1.220 135 I CA 0.870 62.295 61.300 0.207 0.000 1.381 135 I CB -0.061 38.005 38.000 0.110 0.000 1.238 135 I HN -0.183 nan 8.210 nan 0.000 0.448 136 T N 0.437 115.037 114.554 0.077 0.000 2.995 136 T HA 0.107 4.456 4.350 -0.002 0.000 0.269 136 T C 1.901 176.581 174.700 -0.032 0.000 1.091 136 T CA 1.230 63.346 62.100 0.028 0.000 1.128 136 T CB -0.429 68.438 68.868 -0.002 0.000 0.891 136 T HN 0.512 nan 8.240 nan 0.000 0.492 137 A N -0.164 122.586 122.820 -0.117 0.000 2.125 137 A HA 0.140 4.458 4.320 -0.002 0.000 0.219 137 A C 1.333 178.635 177.584 -0.469 0.000 1.156 137 A CA 0.866 52.714 52.037 -0.315 0.000 0.671 137 A CB -0.679 18.052 19.000 -0.449 0.000 0.794 137 A HN 0.612 nan 8.150 nan 0.000 0.459 138 F N 0.003 119.957 119.950 0.007 0.000 2.641 138 F HA 0.187 4.712 4.527 -0.002 0.000 0.302 138 F C 0.764 176.567 175.800 0.004 0.000 1.098 138 F CA -1.143 56.862 58.000 0.008 0.000 1.318 138 F CB 0.112 39.117 39.000 0.007 0.000 1.035 138 F HN 0.119 nan 8.300 nan 0.000 0.551 139 D N 1.312 121.770 120.400 0.097 0.000 2.419 139 D HA -0.083 4.556 4.640 -0.002 0.000 0.236 139 D C 1.396 177.728 176.300 0.052 0.000 1.165 139 D CA 0.253 54.292 54.000 0.065 0.000 0.882 139 D CB 0.960 41.775 40.800 0.026 0.000 1.201 139 D HN -0.040 nan 8.370 nan 0.000 0.443 140 K N 1.129 121.554 120.400 0.042 0.000 2.288 140 K HA -0.074 4.244 4.320 -0.002 0.000 0.201 140 K C 0.471 177.081 176.600 0.018 0.000 1.048 140 K CA 0.125 56.431 56.287 0.033 0.000 0.956 140 K CB -0.162 32.352 32.500 0.024 0.000 0.746 140 K HN 0.283 nan 8.250 nan 0.000 0.461 141 S N 0.619 116.325 115.700 0.010 0.000 2.513 141 S HA 0.072 4.540 4.470 -0.002 0.000 0.276 141 S C 1.269 175.868 174.600 -0.002 0.000 1.254 141 S CA -0.071 58.130 58.200 0.001 0.000 1.053 141 S CB 1.225 64.423 63.200 -0.004 0.000 0.958 141 S HN 0.399 nan 8.310 nan 0.000 0.491 142 T N 2.969 117.523 114.554 -0.001 0.000 2.821 142 T HA -0.131 4.218 4.350 -0.002 0.000 0.267 142 T C 1.495 176.188 174.700 -0.011 0.000 1.046 142 T CA 1.318 63.417 62.100 -0.002 0.000 1.139 142 T CB -0.668 68.204 68.868 0.006 0.000 0.871 142 T HN 0.753 nan 8.240 nan 0.000 0.454 143 N N 1.325 120.018 118.700 -0.012 0.000 2.104 143 N HA -0.095 4.644 4.740 -0.002 0.000 0.190 143 N C 1.952 177.444 175.510 -0.030 0.000 1.024 143 N CA 1.440 54.478 53.050 -0.020 0.000 0.853 143 N CB -0.419 38.059 38.487 -0.015 0.000 1.008 143 N HN 0.265 nan 8.380 nan 0.000 0.424 144 V N 1.983 121.884 119.914 -0.023 0.000 2.307 144 V HA -0.187 3.932 4.120 -0.002 0.000 0.245 144 V C 2.416 178.484 176.094 -0.043 0.000 1.045 144 V CA 1.499 63.783 62.300 -0.027 0.000 1.024 144 V CB -0.463 31.351 31.823 -0.015 0.000 0.651 144 V HN 0.269 nan 8.190 nan 0.000 0.449 145 R N -0.365 120.109 120.500 -0.043 0.000 2.091 145 R HA -0.185 4.154 4.340 -0.002 0.000 0.238 145 R C 2.515 178.768 176.300 -0.079 0.000 1.136 145 R CA 1.713 57.774 56.100 -0.064 0.000 0.959 145 R CB -0.448 29.820 30.300 -0.053 0.000 0.856 145 R HN 0.430 nan 8.270 nan 0.000 0.437 146 R N 0.749 121.207 120.500 -0.070 0.000 2.080 146 R HA -0.141 4.197 4.340 -0.002 0.000 0.236 146 R C 2.198 178.378 176.300 -0.200 0.000 1.137 146 R CA 1.717 57.749 56.100 -0.114 0.000 0.943 146 R CB -0.303 29.954 30.300 -0.072 0.000 0.846 146 R HN 0.232 nan 8.270 nan 0.000 0.431 147 A N -0.200 122.542 122.820 -0.129 0.000 2.019 147 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 147 A C 2.090 179.623 177.584 -0.086 0.000 1.164 147 A CA 1.983 53.963 52.037 -0.095 0.000 0.644 147 A CB -0.660 18.316 19.000 -0.039 0.000 0.805 147 A HN 0.482 nan 8.150 nan 0.000 0.449 148 T N 0.129 114.621 114.554 -0.103 0.000 2.821 148 T HA 0.048 4.396 4.350 -0.002 0.000 0.267 148 T C 2.237 176.849 174.700 -0.147 0.000 1.046 148 T CA 1.298 63.336 62.100 -0.103 0.000 1.139 148 T CB -0.379 68.432 68.868 -0.095 0.000 0.871 148 T HN 0.598 nan 8.240 nan 0.000 0.454 149 A N 1.521 124.227 122.820 -0.191 0.000 1.883 149 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 149 A C 1.995 179.341 177.584 -0.395 0.000 1.186 149 A CA 1.501 53.412 52.037 -0.211 0.000 0.624 149 A CB -1.036 17.859 19.000 -0.175 0.000 0.822 149 A HN 0.464 nan 8.150 nan 0.000 0.444 150 F N 1.247 120.688 119.950 -0.849 0.000 2.095 150 F HA -0.138 4.388 4.527 -0.003 0.000 0.298 150 F C 2.509 178.087 175.800 -0.369 0.000 1.104 150 F CA 1.152 58.600 58.000 -0.920 0.000 1.232 150 F CB -0.847 37.703 39.000 -0.748 0.000 0.987 150 F HN 0.268 nan 8.300 nan 0.000 0.475 151 A N 1.108 123.660 122.820 -0.447 0.000 1.859 151 A HA -0.221 4.097 4.320 -0.002 0.000 0.217 151 A C 2.395 179.803 177.584 -0.293 0.000 1.198 151 A CA 2.367 54.163 52.037 -0.401 0.000 0.629 151 A CB -1.428 17.473 19.000 -0.165 0.000 0.830 151 A HN 0.513 nan 8.150 nan 0.000 0.446 152 I N 0.801 121.267 120.570 -0.173 0.000 2.151 152 I HA -0.315 3.853 4.170 -0.002 0.000 0.243 152 I C 2.876 178.965 176.117 -0.047 0.000 1.080 152 I CA 1.803 63.061 61.300 -0.069 0.000 1.339 152 I CB -0.404 37.588 38.000 -0.012 0.000 1.039 152 I HN 0.558 nan 8.210 nan 0.000 0.409 153 S N 0.387 116.051 115.700 -0.060 0.000 2.419 153 S HA -0.120 4.348 4.470 -0.002 0.000 0.235 153 S C 1.761 176.332 174.600 -0.049 0.000 1.019 153 S CA 1.098 59.317 58.200 0.031 0.000 0.982 153 S CB -0.902 62.429 63.200 0.218 0.000 0.789 153 S HN 0.287 nan 8.310 nan 0.000 0.490 154 V N 0.734 120.530 119.914 -0.197 0.000 3.444 154 V HA 0.339 4.458 4.120 -0.002 0.000 0.271 154 V C 0.712 176.765 176.094 -0.068 0.000 1.188 154 V CA 0.774 62.968 62.300 -0.175 0.000 1.168 154 V CB -1.150 30.483 31.823 -0.317 0.000 0.810 154 V HN 0.601 nan 8.190 nan 0.000 0.500 160 T N -0.808 113.721 114.554 -0.041 0.000 3.081 160 T HA 0.169 4.517 4.350 -0.002 0.000 0.255 160 T C 1.739 176.434 174.700 -0.008 0.000 1.113 160 T CA 1.128 63.227 62.100 -0.001 0.000 1.082 160 T CB -0.656 68.235 68.868 0.038 0.000 0.939 160 T HN 0.499 nan 8.240 nan 0.000 0.506 161 I N 2.273 122.794 120.570 -0.080 0.000 2.103 161 I HA -0.210 3.958 4.170 -0.002 0.000 0.241 161 I C -0.552 175.555 176.117 -0.018 0.000 1.036 161 I CA 1.931 63.181 61.300 -0.084 0.000 1.300 161 I CB -1.356 36.524 38.000 -0.199 0.000 1.010 161 I HN 0.244 nan 8.210 nan 0.000 0.406 162 P HA -0.173 nan 4.420 nan 0.000 0.216 162 P C 1.875 179.198 177.300 0.038 0.000 1.150 162 P CA 1.509 64.622 63.100 0.022 0.000 0.843 162 P CB -0.022 31.699 31.700 0.036 0.000 0.787 163 L N -1.893 119.342 121.223 0.020 0.000 2.005 163 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 163 L C 2.299 179.148 176.870 -0.034 0.000 1.072 163 L CA 1.117 55.933 54.840 -0.039 0.000 0.744 163 L CB -1.273 40.755 42.059 -0.051 0.000 0.895 163 L HN -0.024 nan 8.230 nan 0.000 0.433 164 L N 0.204 121.440 121.223 0.021 0.000 2.021 164 L HA -0.265 4.073 4.340 -0.002 0.000 0.215 164 L C 2.458 179.368 176.870 0.067 0.000 1.074 164 L CA 1.898 56.781 54.840 0.071 0.000 0.760 164 L CB -0.734 41.404 42.059 0.132 0.000 0.889 164 L HN 0.153 nan 8.230 nan 0.000 0.433 165 I N -0.928 119.671 120.570 0.048 0.000 2.163 165 I HA -0.343 3.825 4.170 -0.002 0.000 0.243 165 I C 2.182 178.328 176.117 0.049 0.000 1.085 165 I CA 1.556 62.884 61.300 0.046 0.000 1.347 165 I CB -0.356 37.660 38.000 0.027 0.000 1.044 165 I HN 0.357 nan 8.210 nan 0.000 0.408 166 N N 0.875 119.596 118.700 0.034 0.000 2.223 166 N HA -0.118 4.620 4.740 -0.002 0.000 0.185 166 N C 1.786 177.297 175.510 0.003 0.000 1.016 166 N CA 1.041 54.109 53.050 0.031 0.000 0.863 166 N CB -0.115 38.386 38.487 0.022 0.000 0.983 166 N HN 0.242 nan 8.380 nan 0.000 0.429 167 L N -0.143 121.071 121.223 -0.015 0.000 2.201 167 L HA -0.059 4.280 4.340 -0.002 0.000 0.212 167 L C 1.849 178.758 176.870 0.065 0.000 1.105 167 L CA 0.457 55.301 54.840 0.006 0.000 0.775 167 L CB -0.284 41.780 42.059 0.009 0.000 0.913 167 L HN 0.243 nan 8.230 nan 0.000 0.440 168 L N -0.143 121.135 121.223 0.091 0.000 2.191 168 L HA -0.190 4.149 4.340 -0.002 0.000 0.212 168 L C 1.888 178.816 176.870 0.096 0.000 1.103 168 L CA 1.280 56.195 54.840 0.125 0.000 0.769 168 L CB -0.313 41.843 42.059 0.162 0.000 0.908 168 L HN 0.253 nan 8.230 nan 0.000 0.438 169 K N -0.770 119.674 120.400 0.074 0.000 2.417 169 K HA 0.050 4.368 4.320 -0.002 0.000 0.196 169 K C 0.274 176.907 176.600 0.055 0.000 1.023 169 K CA -0.228 56.098 56.287 0.065 0.000 1.122 169 K CB -0.013 32.525 32.500 0.064 0.000 0.850 169 K HN 0.160 nan 8.250 nan 0.000 0.521 170 D N 1.623 122.053 120.400 0.051 0.000 2.423 170 D HA 0.005 4.643 4.640 -0.002 0.000 0.238 170 D C -1.786 174.539 176.300 0.042 0.000 1.142 170 D CA -1.533 52.491 54.000 0.041 0.000 0.884 170 D CB 1.367 42.188 40.800 0.036 0.000 1.199 170 D HN -0.121 nan 8.370 nan 0.000 0.438 171 P HA -0.033 nan 4.420 nan 0.000 0.223 171 P C -0.192 177.128 177.300 0.033 0.000 1.151 171 P CA 0.577 63.697 63.100 0.034 0.000 0.787 171 P CB 0.262 31.980 31.700 0.031 0.000 0.788 172 N N -0.741 117.980 118.700 0.035 0.000 2.434 172 N HA 0.254 4.993 4.740 -0.002 0.000 0.272 172 N C 1.492 177.030 175.510 0.048 0.000 1.040 172 N CA -0.117 52.956 53.050 0.038 0.000 0.956 172 N CB 0.578 39.087 38.487 0.037 0.000 1.108 172 N HN -0.190 nan 8.380 nan 0.000 0.481 173 G N 2.228 111.054 108.800 0.043 0.000 2.422 173 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.218 173 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.218 173 G C 1.089 176.027 174.900 0.064 0.000 1.146 173 G CA 0.388 45.514 45.100 0.044 0.000 0.769 173 G HN 0.713 nan 8.290 nan 0.000 0.547 174 D N 0.394 120.839 120.400 0.075 0.000 2.117 174 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 174 D C 2.707 179.119 176.300 0.186 0.000 0.987 174 D CA 0.926 54.997 54.000 0.118 0.000 0.829 174 D CB -0.095 40.770 40.800 0.108 0.000 0.961 174 D HN 0.179 nan 8.370 nan 0.000 0.460 175 V N 1.485 121.483 119.914 0.140 0.000 2.295 175 V HA -0.226 3.892 4.120 -0.002 0.000 0.246 175 V C 2.734 178.932 176.094 0.173 0.000 1.049 175 V CA 1.696 64.083 62.300 0.145 0.000 1.024 175 V CB -0.442 31.423 31.823 0.070 0.000 0.648 175 V HN 0.200 nan 8.190 nan 0.000 0.447 176 R N 0.200 120.775 120.500 0.125 0.000 2.091 176 R HA -0.199 4.139 4.340 -0.002 0.000 0.238 176 R C 2.311 178.694 176.300 0.140 0.000 1.136 176 R CA 1.748 57.920 56.100 0.120 0.000 0.959 176 R CB -0.755 29.593 30.300 0.080 0.000 0.856 176 R HN 0.623 nan 8.270 nan 0.000 0.437 177 N N 0.237 119.013 118.700 0.126 0.000 2.084 177 N HA -0.202 4.536 4.740 -0.002 0.000 0.190 177 N C 1.638 177.262 175.510 0.190 0.000 1.030 177 N CA 1.267 54.379 53.050 0.103 0.000 0.849 177 N CB -0.127 38.395 38.487 0.059 0.000 1.012 177 N HN 0.284 nan 8.380 nan 0.000 0.423 178 W N 1.386 122.750 121.300 0.107 0.000 2.358 178 W HA -0.067 4.592 4.660 -0.002 0.000 0.303 178 W C 2.665 179.269 176.519 0.142 0.000 1.208 178 W CA 1.656 59.059 57.345 0.097 0.000 1.274 178 W CB -0.236 29.244 29.460 0.034 0.000 1.138 178 W HN 0.182 nan 8.180 nan 0.000 0.515 179 A N 0.101 123.159 122.820 0.396 0.000 1.858 179 A HA -0.139 4.179 4.320 -0.002 0.000 0.216 179 A C 1.998 179.763 177.584 0.302 0.000 1.190 179 A CA 2.489 54.707 52.037 0.302 0.000 0.617 179 A CB -1.504 17.624 19.000 0.213 0.000 0.827 179 A HN 0.229 nan 8.150 nan 0.000 0.443 180 A N -1.454 121.529 122.820 0.273 0.000 1.908 180 A HA -0.091 4.227 4.320 -0.002 0.000 0.218 180 A C 2.047 179.745 177.584 0.189 0.000 1.181 180 A CA 1.764 53.961 52.037 0.266 0.000 0.627 180 A CB -0.765 18.248 19.000 0.021 0.000 0.818 180 A HN 0.564 nan 8.150 nan 0.000 0.445 181 F N 0.739 120.682 119.950 -0.011 0.000 2.095 181 F HA -0.132 4.393 4.527 -0.002 0.000 0.298 181 F C 2.601 178.372 175.800 -0.049 0.000 1.104 181 F CA 1.101 59.033 58.000 -0.114 0.000 1.232 181 F CB -0.541 38.285 39.000 -0.289 0.000 0.987 181 F HN 0.248 nan 8.300 nan 0.000 0.475 182 A N -0.229 122.816 122.820 0.375 0.000 1.968 182 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 182 A C 2.294 179.930 177.584 0.086 0.000 1.169 182 A CA 1.386 53.582 52.037 0.264 0.000 0.638 182 A CB -1.015 18.181 19.000 0.326 0.000 0.812 182 A HN 0.447 nan 8.150 nan 0.000 0.446 183 I N -0.054 120.601 120.570 0.142 0.000 2.252 183 I HA -0.276 3.892 4.170 -0.002 0.000 0.245 183 I C 2.239 178.348 176.117 -0.014 0.000 1.102 183 I CA 1.477 62.829 61.300 0.087 0.000 1.385 183 I CB -0.391 37.751 38.000 0.238 0.000 1.064 183 I HN 0.445 nan 8.210 nan 0.000 0.414 184 N N 0.538 119.256 118.700 0.030 0.000 2.106 184 N HA -0.167 4.572 4.740 -0.002 0.000 0.188 184 N C 1.885 177.300 175.510 -0.158 0.000 1.029 184 N CA 0.858 53.860 53.050 -0.080 0.000 0.848 184 N CB -0.019 38.349 38.487 -0.199 0.000 1.007 184 N HN 0.100 nan 8.380 nan 0.000 0.423 185 I N 1.703 122.204 120.570 -0.115 0.000 2.194 185 I HA -0.280 3.888 4.170 -0.002 0.000 0.246 185 I C 1.050 177.064 176.117 -0.172 0.000 1.093 185 I CA 1.630 62.875 61.300 -0.092 0.000 1.355 185 I CB -0.265 37.759 38.000 0.039 0.000 1.046 185 I HN 0.200 nan 8.210 nan 0.000 0.413 186 N N -0.002 118.491 118.700 -0.345 0.000 2.336 186 N HA 0.039 4.778 4.740 -0.002 0.000 0.189 186 N C -0.114 175.127 175.510 -0.448 0.000 1.113 186 N CA -0.042 52.671 53.050 -0.563 0.000 0.858 186 N CB 0.186 37.889 38.487 -1.307 0.000 0.970 186 N HN 0.155 nan 8.380 nan 0.000 0.471 187 K N 0.373 120.621 120.400 -0.253 0.000 3.035 187 K HA -0.234 4.084 4.320 -0.002 0.000 0.262 187 K C -1.041 175.600 176.600 0.069 0.000 1.024 187 K CA 0.478 56.726 56.287 -0.064 0.000 0.748 187 K CB -1.906 30.590 32.500 -0.008 0.000 1.247 187 K HN 0.450 nan 8.250 nan 0.000 0.482 188 Y N 0.475 120.780 120.300 0.009 0.000 2.411 188 Y HA 0.139 4.688 4.550 -0.003 0.000 0.333 188 Y C 0.852 176.725 175.900 -0.045 0.000 1.186 188 Y CA -0.761 57.332 58.100 -0.012 0.000 1.381 188 Y CB 0.810 39.264 38.460 -0.011 0.000 1.273 188 Y HN 0.110 nan 8.280 nan 0.000 0.546 189 D N 2.351 122.822 120.400 0.118 0.000 2.927 189 D HA 0.297 4.936 4.640 -0.002 0.000 0.219 189 D C -1.758 174.533 176.300 -0.014 0.000 1.248 189 D CA -0.565 53.445 54.000 0.017 0.000 0.861 189 D CB 1.309 42.127 40.800 0.029 0.000 1.677 189 D HN 0.693 nan 8.370 nan 0.000 0.511 190 N N 0.034 118.704 118.700 -0.050 0.000 3.348 190 N HA 0.173 4.912 4.740 -0.002 0.000 0.233 190 N C 0.021 175.497 175.510 -0.057 0.000 1.440 190 N CA -0.426 52.597 53.050 -0.045 0.000 0.887 190 N CB 0.681 39.140 38.487 -0.047 0.000 1.410 190 N HN 0.058 nan 8.380 nan 0.000 0.502 191 S N -0.323 115.354 115.700 -0.038 0.000 2.374 191 S HA -0.220 4.248 4.470 -0.002 0.000 0.227 191 S C 0.584 175.158 174.600 -0.044 0.000 1.037 191 S CA 2.267 60.448 58.200 -0.032 0.000 1.024 191 S CB -0.824 62.365 63.200 -0.018 0.000 0.861 191 S HN 0.612 nan 8.310 nan 0.000 0.456 192 D N 1.118 121.490 120.400 -0.047 0.000 2.117 192 D HA -0.082 4.556 4.640 -0.002 0.000 0.197 192 D C 1.932 178.180 176.300 -0.087 0.000 0.987 192 D CA 1.636 55.609 54.000 -0.046 0.000 0.829 192 D CB -0.388 40.392 40.800 -0.033 0.000 0.961 192 D HN 0.697 nan 8.370 nan 0.000 0.460 193 I N -0.972 119.505 120.570 -0.154 0.000 2.286 193 I HA -0.084 4.084 4.170 -0.002 0.000 0.245 193 I C 1.989 177.851 176.117 -0.425 0.000 1.104 193 I CA 1.147 62.246 61.300 -0.334 0.000 1.397 193 I CB -0.379 37.382 38.000 -0.397 0.000 1.072 193 I HN -0.197 nan 8.210 nan 0.000 0.417 194 R N 1.046 121.399 120.500 -0.246 0.000 2.083 194 R HA -0.150 4.189 4.340 -0.002 0.000 0.237 194 R C 1.999 178.290 176.300 -0.015 0.000 1.137 194 R CA 1.958 57.984 56.100 -0.122 0.000 0.951 194 R CB -0.662 29.610 30.300 -0.046 0.000 0.851 194 R HN 0.477 nan 8.270 nan 0.000 0.434 195 D N 0.121 120.511 120.400 -0.016 0.000 2.144 195 D HA -0.149 4.489 4.640 -0.002 0.000 0.199 195 D C 1.915 178.250 176.300 0.059 0.000 0.984 195 D CA 1.014 55.029 54.000 0.025 0.000 0.834 195 D CB -0.367 40.441 40.800 0.014 0.000 0.955 195 D HN 0.280 nan 8.370 nan 0.000 0.465 196 C N 0.540 119.868 119.300 0.046 0.000 2.440 196 C HA -0.091 4.368 4.460 -0.002 0.000 0.278 196 C C 2.541 177.698 174.990 0.278 0.000 1.295 196 C CA -0.087 59.005 59.018 0.123 0.000 1.738 196 C CB -1.108 26.696 27.740 0.106 0.000 1.987 196 C HN 0.193 nan 8.230 nan 0.000 0.492 197 F N 0.988 120.950 119.950 0.020 0.000 2.134 197 F HA -0.098 4.427 4.527 -0.003 0.000 0.299 197 F C 2.427 178.233 175.800 0.010 0.000 1.097 197 F CA 0.957 58.964 58.000 0.012 0.000 1.264 197 F CB -1.553 37.453 39.000 0.011 0.000 1.001 197 F HN 0.031 nan 8.300 nan 0.000 0.479 198 V N -0.413 119.625 119.914 0.207 0.000 2.324 198 V HA -0.231 3.888 4.120 -0.002 0.000 0.250 198 V C 1.408 177.552 176.094 0.083 0.000 1.060 198 V CA 1.333 63.700 62.300 0.112 0.000 1.042 198 V CB -0.531 31.340 31.823 0.081 0.000 0.650 198 V HN 0.159 nan 8.190 nan 0.000 0.450 202 Q N 0.578 120.382 119.800 0.008 0.000 2.246 202 Q HA 0.190 4.528 4.340 -0.002 0.000 0.202 202 Q C 0.040 176.044 176.000 0.007 0.000 0.883 202 Q CA 0.194 56.003 55.803 0.009 0.000 0.952 202 Q CB 0.411 29.159 28.738 0.017 0.000 1.078 202 Q HN 0.324 nan 8.270 nan 0.000 0.493 203 D N 2.160 122.559 120.400 -0.001 0.000 2.423 203 D HA -0.067 4.571 4.640 -0.002 0.000 0.238 203 D C 1.058 177.356 176.300 -0.003 0.000 1.142 203 D CA 0.264 54.264 54.000 -0.001 0.000 0.884 203 D CB 1.130 41.923 40.800 -0.012 0.000 1.199 203 D HN 0.177 nan 8.370 nan 0.000 0.438 204 K N 2.187 122.590 120.400 0.004 0.000 2.365 204 K HA -0.089 4.229 4.320 -0.002 0.000 0.199 204 K C 0.719 177.319 176.600 -0.000 0.000 1.045 204 K CA 0.218 56.508 56.287 0.005 0.000 0.962 204 K CB 0.167 32.672 32.500 0.010 0.000 0.759 204 K HN 0.103 nan 8.250 nan 0.000 0.469 205 N N 2.395 121.091 118.700 -0.007 0.000 2.420 205 N HA -0.026 4.712 4.740 -0.002 0.000 0.249 205 N C 0.335 175.822 175.510 -0.038 0.000 1.033 205 N CA -0.091 52.950 53.050 -0.015 0.000 0.944 205 N CB 1.300 39.781 38.487 -0.010 0.000 1.113 205 N HN 0.403 nan 8.380 nan 0.000 0.502 206 E N 2.999 123.176 120.200 -0.038 0.000 2.114 206 E HA -0.266 4.083 4.350 -0.002 0.000 0.199 206 E C 0.742 177.259 176.600 -0.139 0.000 1.008 206 E CA 1.583 57.939 56.400 -0.073 0.000 0.810 206 E CB -0.123 29.551 29.700 -0.043 0.000 0.739 206 E HN 0.655 nan 8.360 nan 0.000 0.456 207 E N 0.524 120.654 120.200 -0.116 0.000 2.110 207 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 207 E C 2.255 178.766 176.600 -0.149 0.000 0.988 207 E CA 1.399 57.715 56.400 -0.142 0.000 0.804 207 E CB 0.021 29.672 29.700 -0.082 0.000 0.745 207 E HN 0.196 nan 8.360 nan 0.000 0.458 208 V N 1.046 120.894 119.914 -0.110 0.000 2.379 208 V HA -0.224 3.895 4.120 -0.002 0.000 0.245 208 V C 2.210 178.200 176.094 -0.173 0.000 1.044 208 V CA 1.600 63.828 62.300 -0.120 0.000 1.036 208 V CB -0.422 31.364 31.823 -0.061 0.000 0.664 208 V HN 0.181 nan 8.190 nan 0.000 0.453 209 R N -0.300 120.114 120.500 -0.143 0.000 2.105 209 R HA -0.132 4.207 4.340 -0.002 0.000 0.239 209 R C 2.237 178.420 176.300 -0.195 0.000 1.135 209 R CA 1.706 57.720 56.100 -0.144 0.000 0.967 209 R CB -0.463 29.778 30.300 -0.098 0.000 0.861 209 R HN 0.439 nan 8.270 nan 0.000 0.442 210 I N 0.831 121.259 120.570 -0.237 0.000 2.179 210 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 210 I C 2.285 178.224 176.117 -0.296 0.000 1.088 210 I CA 1.231 62.364 61.300 -0.278 0.000 1.357 210 I CB -0.196 37.583 38.000 -0.369 0.000 1.051 210 I HN 0.127 nan 8.210 nan 0.000 0.409 211 E N 0.805 120.801 120.200 -0.340 0.000 2.110 211 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 211 E C 2.306 178.566 176.600 -0.568 0.000 0.988 211 E CA 1.380 57.518 56.400 -0.436 0.000 0.804 211 E CB -0.242 29.202 29.700 -0.426 0.000 0.745 211 E HN 0.515 nan 8.360 nan 0.000 0.458 212 A N 1.219 123.694 122.820 -0.575 0.000 1.898 212 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 212 A C 2.324 179.719 177.584 -0.315 0.000 1.181 212 A CA 1.027 52.657 52.037 -0.679 0.000 0.620 212 A CB -0.622 18.152 19.000 -0.376 0.000 0.819 212 A HN 0.155 nan 8.150 nan 0.000 0.442 213 I N -0.042 120.405 120.570 -0.205 0.000 2.179 213 I HA -0.264 3.904 4.170 -0.002 0.000 0.242 213 I C 2.471 178.558 176.117 -0.049 0.000 1.088 213 I CA 1.809 63.053 61.300 -0.093 0.000 1.357 213 I CB -0.366 37.583 38.000 -0.084 0.000 1.051 213 I HN 0.610 nan 8.210 nan 0.000 0.409 214 I N -0.119 120.391 120.570 -0.101 0.000 2.353 214 I HA -0.024 4.144 4.170 -0.002 0.000 0.248 214 I C 2.318 178.474 176.117 0.065 0.000 1.119 214 I CA 1.863 63.163 61.300 0.000 0.000 1.417 214 I CB -1.136 36.786 38.000 -0.130 0.000 1.078 214 I HN 0.048 nan 8.210 nan 0.000 0.421 215 G N 1.487 110.251 108.800 -0.059 0.000 2.421 215 G HA2 -0.153 3.805 3.960 -0.002 0.000 0.216 215 G HA3 -0.153 3.805 3.960 -0.002 0.000 0.216 215 G C 1.664 176.750 174.900 0.309 0.000 1.171 215 G CA 1.201 46.402 45.100 0.169 0.000 0.775 215 G HN 0.477 nan 8.290 nan 0.000 0.543 216 L N 0.793 122.166 121.223 0.250 0.000 2.093 216 L HA -0.061 4.277 4.340 -0.002 0.000 0.208 216 L C 3.220 180.180 176.870 0.150 0.000 1.085 216 L CA 1.175 56.143 54.840 0.213 0.000 0.755 216 L CB -0.290 41.864 42.059 0.158 0.000 0.904 216 L HN 0.185 nan 8.230 nan 0.000 0.435 217 S N -1.157 114.624 115.700 0.136 0.000 2.368 217 S HA -0.181 4.288 4.470 -0.002 0.000 0.224 217 S C 1.889 176.537 174.600 0.080 0.000 1.029 217 S CA 1.086 59.338 58.200 0.086 0.000 0.988 217 S CB -0.431 62.802 63.200 0.055 0.000 0.838 217 S HN 0.288 nan 8.310 nan 0.000 0.462 218 Y N 2.070 122.377 120.300 0.012 0.000 2.207 218 Y HA -0.043 4.505 4.550 -0.002 0.000 0.287 218 Y C 2.351 178.263 175.900 0.021 0.000 1.156 218 Y CA 0.881 58.987 58.100 0.010 0.000 1.182 218 Y CB -0.166 38.298 38.460 0.007 0.000 0.979 218 Y HN 0.097 nan 8.280 nan 0.000 0.521 219 R N 0.794 121.402 120.500 0.181 0.000 2.323 219 R HA -0.027 4.312 4.340 -0.002 0.000 0.198 219 R C 0.325 176.662 176.300 0.062 0.000 0.988 219 R CA 0.338 56.504 56.100 0.109 0.000 1.041 219 R CB -0.334 30.031 30.300 0.107 0.000 0.926 219 R HN 0.276 nan 8.270 nan 0.000 0.476 220 K N 1.194 121.619 120.400 0.042 0.000 3.069 220 K HA -0.162 4.157 4.320 -0.002 0.000 0.267 220 K C -0.392 176.223 176.600 0.025 0.000 1.082 220 K CA 0.758 57.054 56.287 0.016 0.000 0.782 220 K CB -1.484 31.019 32.500 0.004 0.000 1.230 220 K HN 0.252 nan 8.250 nan 0.000 0.488 221 D N 1.319 121.744 120.400 0.042 0.000 2.380 221 D HA 0.150 4.789 4.640 -0.002 0.000 0.230 221 D C 0.784 177.106 176.300 0.036 0.000 1.154 221 D CA -0.246 53.779 54.000 0.041 0.000 0.859 221 D CB 0.722 41.557 40.800 0.059 0.000 1.045 221 D HN 0.058 nan 8.370 nan 0.000 0.495 222 K N 2.189 122.604 120.400 0.025 0.000 2.519 222 K HA -0.082 4.236 4.320 -0.002 0.000 0.196 222 K C 1.486 178.100 176.600 0.024 0.000 1.041 222 K CA 0.591 56.890 56.287 0.021 0.000 0.954 222 K CB 0.308 32.816 32.500 0.014 0.000 0.774 222 K HN 0.237 nan 8.250 nan 0.000 0.480 223 R N -0.100 120.418 120.500 0.031 0.000 2.328 223 R HA -0.048 4.291 4.340 -0.002 0.000 0.207 223 R C 1.860 178.180 176.300 0.034 0.000 1.056 223 R CA 0.328 56.447 56.100 0.032 0.000 1.016 223 R CB -0.071 30.251 30.300 0.037 0.000 0.872 223 R HN 0.006 nan 8.270 nan 0.000 0.471 224 V N 0.297 120.232 119.914 0.035 0.000 3.235 224 V HA -0.072 4.047 4.120 -0.002 0.000 0.259 224 V C 1.646 177.752 176.094 0.021 0.000 1.133 224 V CA 0.665 62.983 62.300 0.030 0.000 1.128 224 V CB -0.152 31.691 31.823 0.034 0.000 0.757 224 V HN 0.252 nan 8.190 nan 0.000 0.469 225 L N 0.243 121.477 121.223 0.019 0.000 2.011 225 L HA -0.249 4.090 4.340 -0.002 0.000 0.225 225 L C 2.689 179.569 176.870 0.015 0.000 1.084 225 L CA 2.721 57.570 54.840 0.015 0.000 0.791 225 L CB -1.743 40.324 42.059 0.013 0.000 0.898 225 L HN 0.481 nan 8.230 nan 0.000 0.440 226 S N -1.123 114.587 115.700 0.016 0.000 2.359 226 S HA -0.176 4.292 4.470 -0.002 0.000 0.224 226 S C 2.020 176.630 174.600 0.017 0.000 1.035 226 S CA 1.732 59.942 58.200 0.016 0.000 1.018 226 S CB -0.304 62.906 63.200 0.016 0.000 0.876 226 S HN 0.326 nan 8.310 nan 0.000 0.448 227 V N 1.289 121.213 119.914 0.016 0.000 2.427 227 V HA -0.048 4.070 4.120 -0.002 0.000 0.248 227 V C 2.193 178.297 176.094 0.017 0.000 1.051 227 V CA 1.873 64.182 62.300 0.016 0.000 1.048 227 V CB -0.515 31.314 31.823 0.010 0.000 0.666 227 V HN 0.518 nan 8.190 nan 0.000 0.456 228 L N 0.563 121.795 121.223 0.015 0.000 2.012 228 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 228 L C 2.702 179.584 176.870 0.020 0.000 1.073 228 L CA 2.638 57.487 54.840 0.015 0.000 0.748 228 L CB -1.413 40.652 42.059 0.010 0.000 0.891 228 L HN 0.641 nan 8.230 nan 0.000 0.431 229 C N -0.037 119.275 119.300 0.020 0.000 2.398 229 C HA -0.213 4.245 4.460 -0.002 0.000 0.276 229 C C 2.496 177.503 174.990 0.029 0.000 1.222 229 C CA 1.411 60.443 59.018 0.023 0.000 1.746 229 C CB -1.143 26.609 27.740 0.020 0.000 2.039 229 C HN 0.643 nan 8.230 nan 0.000 0.470 230 D N 0.306 120.722 120.400 0.028 0.000 2.144 230 D HA -0.093 4.546 4.640 -0.002 0.000 0.199 230 D C 2.270 178.594 176.300 0.040 0.000 0.984 230 D CA 1.219 55.238 54.000 0.031 0.000 0.834 230 D CB -0.526 40.291 40.800 0.028 0.000 0.955 230 D HN 0.621 nan 8.370 nan 0.000 0.465 231 E N 0.310 120.536 120.200 0.043 0.000 2.106 231 E HA -0.050 4.298 4.350 -0.002 0.000 0.192 231 E C 2.389 179.022 176.600 0.055 0.000 0.984 231 E CA 0.233 56.668 56.400 0.059 0.000 0.806 231 E CB -0.208 29.531 29.700 0.065 0.000 0.750 231 E HN 0.360 nan 8.360 nan 0.000 0.458 232 L N 0.513 121.764 121.223 0.045 0.000 2.362 232 L HA -0.091 4.247 4.340 -0.002 0.000 0.219 232 L C 1.997 178.916 176.870 0.082 0.000 1.134 232 L CA 0.849 55.718 54.840 0.048 0.000 0.807 232 L CB -0.110 41.970 42.059 0.036 0.000 0.927 232 L HN -0.054 nan 8.230 nan 0.000 0.447 233 K N -0.109 120.333 120.400 0.070 0.000 2.404 233 K HA 0.077 4.395 4.320 -0.002 0.000 0.194 233 K C 0.316 176.961 176.600 0.075 0.000 1.023 233 K CA 0.017 56.348 56.287 0.074 0.000 1.094 233 K CB 0.253 32.782 32.500 0.049 0.000 0.841 233 K HN 0.254 nan 8.250 nan 0.000 0.523 234 K N 0.860 121.308 120.400 0.080 0.000 2.219 234 K HA 0.008 4.326 4.320 -0.002 0.000 0.258 234 K C 0.674 177.335 176.600 0.101 0.000 1.008 234 K CA -0.142 56.185 56.287 0.067 0.000 0.928 234 K CB 0.496 33.023 32.500 0.045 0.000 0.983 234 K HN -0.117 nan 8.250 nan 0.000 0.484 235 N N -0.018 118.715 118.700 0.054 0.000 2.142 235 N HA -0.081 4.658 4.740 -0.002 0.000 0.186 235 N C -0.414 175.160 175.510 0.106 0.000 1.023 235 N CA 1.109 54.180 53.050 0.036 0.000 0.852 235 N CB 0.370 38.854 38.487 -0.006 0.000 0.998 235 N HN 0.394 nan 8.380 nan 0.000 0.424 236 T N 0.713 115.303 114.554 0.059 0.000 2.772 236 T HA 0.489 4.837 4.350 -0.002 0.000 0.288 236 T C -0.817 173.840 174.700 -0.072 0.000 0.994 236 T CA -0.612 61.496 62.100 0.013 0.000 0.951 236 T CB 1.808 70.624 68.868 -0.087 0.000 0.933 236 T HN -0.235 nan 8.240 nan 0.000 0.447 237 V N 3.580 123.441 119.914 -0.088 0.000 2.667 237 V HA 0.430 4.549 4.120 -0.002 0.000 0.308 237 V C -0.870 175.060 176.094 -0.272 0.000 1.048 237 V CA -1.087 61.112 62.300 -0.167 0.000 0.928 237 V CB 1.489 33.209 31.823 -0.172 0.000 1.004 237 V HN 0.750 nan 8.190 nan 0.000 0.444 238 Y N 1.748 121.998 120.300 -0.083 0.000 2.335 238 Y HA 0.174 4.723 4.550 -0.002 0.000 0.331 238 Y C 1.339 177.171 175.900 -0.114 0.000 1.094 238 Y CA -0.230 57.818 58.100 -0.087 0.000 1.253 238 Y CB 0.636 39.056 38.460 -0.068 0.000 1.203 238 Y HN 0.680 nan 8.280 nan 0.000 0.508 239 D N 0.959 121.383 120.400 0.041 0.000 2.123 239 D HA -0.210 4.428 4.640 -0.002 0.000 0.196 239 D C 1.395 177.689 176.300 -0.009 0.000 0.992 239 D CA 1.627 55.609 54.000 -0.030 0.000 0.833 239 D CB 0.069 40.846 40.800 -0.039 0.000 0.954 239 D HN 0.659 nan 8.370 nan 0.000 0.455 240 D N -0.255 120.157 120.400 0.020 0.000 2.178 240 D HA -0.124 4.515 4.640 -0.002 0.000 0.201 240 D C 2.031 178.330 176.300 -0.001 0.000 0.980 240 D CA 0.503 54.497 54.000 -0.009 0.000 0.842 240 D CB 0.037 40.799 40.800 -0.064 0.000 0.948 240 D HN 0.185 nan 8.370 nan 0.000 0.472 241 I N 1.227 121.810 120.570 0.022 0.000 2.252 241 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 241 I C 2.437 178.548 176.117 -0.010 0.000 1.102 241 I CA 0.650 61.959 61.300 0.015 0.000 1.385 241 I CB -0.317 37.717 38.000 0.057 0.000 1.064 241 I HN -0.008 nan 8.210 nan 0.000 0.414 242 I N -0.031 120.519 120.570 -0.034 0.000 2.226 242 I HA -0.286 3.882 4.170 -0.002 0.000 0.245 242 I C 2.462 178.551 176.117 -0.047 0.000 1.100 242 I CA 1.455 62.718 61.300 -0.061 0.000 1.374 242 I CB -0.449 37.483 38.000 -0.113 0.000 1.057 242 I HN 0.237 nan 8.210 nan 0.000 0.413 243 E N 1.716 121.895 120.200 -0.034 0.000 2.077 243 E HA -0.190 4.158 4.350 -0.002 0.000 0.193 243 E C 2.116 178.700 176.600 -0.028 0.000 0.989 243 E CA 1.667 58.053 56.400 -0.024 0.000 0.800 243 E CB -0.158 29.546 29.700 0.006 0.000 0.746 243 E HN 0.399 nan 8.360 nan 0.000 0.452 244 A N 0.911 123.733 122.820 0.003 0.000 1.933 244 A HA -0.040 4.279 4.320 -0.002 0.000 0.218 244 A C 2.469 180.027 177.584 -0.043 0.000 1.175 244 A CA 1.981 54.020 52.037 0.004 0.000 0.628 244 A CB -1.073 17.948 19.000 0.035 0.000 0.814 244 A HN 0.416 nan 8.150 nan 0.000 0.444 245 A N -0.497 122.303 122.820 -0.033 0.000 1.940 245 A HA 0.049 4.367 4.320 -0.002 0.000 0.219 245 A C 2.363 179.915 177.584 -0.054 0.000 1.176 245 A CA 2.058 54.074 52.037 -0.035 0.000 0.631 245 A CB -1.278 17.707 19.000 -0.026 0.000 0.814 245 A HN 0.735 nan 8.150 nan 0.000 0.446 246 G N -1.061 107.698 108.800 -0.069 0.000 2.408 246 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.215 246 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.215 246 G C 1.406 176.232 174.900 -0.124 0.000 1.156 246 G CA 0.773 45.824 45.100 -0.082 0.000 0.793 246 G HN 0.451 nan 8.290 nan 0.000 0.535 247 E N 0.204 120.291 120.200 -0.189 0.000 2.106 247 E HA -0.068 4.281 4.350 -0.002 0.000 0.192 247 E C 2.461 178.934 176.600 -0.211 0.000 0.984 247 E CA 0.415 56.627 56.400 -0.313 0.000 0.806 247 E CB -0.393 28.915 29.700 -0.654 0.000 0.750 247 E HN 0.373 nan 8.360 nan 0.000 0.458 248 L N 0.658 121.803 121.223 -0.130 0.000 2.129 248 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 248 L C 1.354 178.189 176.870 -0.058 0.000 1.087 248 L CA 2.182 56.980 54.840 -0.070 0.000 0.757 248 L CB -0.636 41.402 42.059 -0.035 0.000 0.896 248 L HN 0.326 nan 8.230 nan 0.000 0.434 249 G N -0.627 108.136 108.800 -0.063 0.000 2.176 249 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.252 249 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.252 249 G C 0.046 174.929 174.900 -0.028 0.000 1.024 249 G CA 0.489 45.561 45.100 -0.047 0.000 0.755 249 G HN 0.547 nan 8.290 nan 0.000 0.507 250 D N 0.021 120.407 120.400 -0.023 0.000 2.392 250 D HA 0.343 4.981 4.640 -0.002 0.000 0.228 250 D C 1.361 177.656 176.300 -0.009 0.000 1.074 250 D CA -0.670 53.322 54.000 -0.012 0.000 0.838 250 D CB 0.564 41.359 40.800 -0.007 0.000 1.067 250 D HN 0.240 nan 8.370 nan 0.000 0.511 251 K N 1.552 121.948 120.400 -0.007 0.000 2.574 251 K HA -0.030 4.288 4.320 -0.002 0.000 0.193 251 K C 1.394 177.995 176.600 0.001 0.000 1.035 251 K CA 0.519 56.804 56.287 -0.003 0.000 0.982 251 K CB 0.214 32.713 32.500 -0.002 0.000 0.795 251 K HN 0.375 nan 8.250 nan 0.000 0.491 252 T N 1.281 115.836 114.554 0.002 0.000 2.929 252 T HA -0.067 4.281 4.350 -0.002 0.000 0.271 252 T C 1.288 175.993 174.700 0.008 0.000 1.085 252 T CA 0.888 62.991 62.100 0.006 0.000 1.125 252 T CB 0.004 68.876 68.868 0.006 0.000 0.874 252 T HN 0.078 nan 8.240 nan 0.000 0.494 253 L N 0.273 121.499 121.223 0.006 0.000 2.591 253 L HA 0.305 4.644 4.340 -0.002 0.000 0.228 253 L C 1.902 178.779 176.870 0.012 0.000 1.133 253 L CA 0.481 55.326 54.840 0.009 0.000 0.880 253 L CB -0.639 41.421 42.059 0.002 0.000 1.033 253 L HN 0.218 nan 8.230 nan 0.000 0.450 254 L N -0.002 121.228 121.223 0.011 0.000 2.017 254 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 254 L C -0.069 176.818 176.870 0.029 0.000 1.073 254 L CA 1.434 56.284 54.840 0.016 0.000 0.745 254 L CB -1.569 40.498 42.059 0.013 0.000 0.894 254 L HN 0.255 nan 8.230 nan 0.000 0.432 255 P HA -0.192 nan 4.420 nan 0.000 0.214 255 P C 1.875 179.205 177.300 0.051 0.000 1.163 255 P CA 1.923 65.045 63.100 0.037 0.000 0.889 255 P CB -0.150 31.566 31.700 0.027 0.000 0.790 256 V N -3.097 116.844 119.914 0.045 0.000 2.407 256 V HA -0.212 3.906 4.120 -0.002 0.000 0.248 256 V C 2.205 178.343 176.094 0.073 0.000 1.055 256 V CA 1.664 63.999 62.300 0.058 0.000 1.049 256 V CB -1.865 29.986 31.823 0.048 0.000 0.662 256 V HN 0.012 nan 8.190 nan 0.000 0.455 257 L N 0.598 121.853 121.223 0.055 0.000 2.017 257 L HA -0.156 4.182 4.340 -0.002 0.000 0.208 257 L C 2.603 179.517 176.870 0.073 0.000 1.073 257 L CA 2.361 57.231 54.840 0.049 0.000 0.745 257 L CB -0.827 41.244 42.059 0.019 0.000 0.894 257 L HN 0.428 nan 8.230 nan 0.000 0.432 258 D N -0.491 119.958 120.400 0.082 0.000 2.116 258 D HA -0.137 4.502 4.640 -0.002 0.000 0.193 258 D C 1.066 177.506 176.300 0.233 0.000 0.998 258 D CA 1.102 55.179 54.000 0.129 0.000 0.836 258 D CB 0.051 40.929 40.800 0.129 0.000 0.951 258 D HN 0.141 nan 8.370 nan 0.000 0.449 262 Y N 0.511 120.837 120.300 0.044 0.000 2.490 262 Y HA 0.128 4.677 4.550 -0.003 0.000 0.281 262 Y C 2.182 178.058 175.900 -0.040 0.000 1.174 262 Y CA 0.456 58.559 58.100 0.005 0.000 1.295 262 Y CB 0.060 38.516 38.460 -0.006 0.000 1.062 262 Y HN 0.081 nan 8.280 nan 0.000 0.522 263 K N -0.238 120.194 120.400 0.054 0.000 2.276 263 K HA 0.130 4.448 4.320 -0.002 0.000 0.198 263 K C -0.671 175.648 176.600 -0.468 0.000 1.052 263 K CA 0.325 56.479 56.287 -0.223 0.000 0.984 263 K CB 0.293 32.600 32.500 -0.322 0.000 0.836 263 K HN 0.061 nan 8.250 nan 0.000 0.490 264 F N 1.315 121.258 119.950 -0.010 0.000 2.458 264 F HA 0.211 4.736 4.527 -0.002 0.000 0.336 264 F C 0.831 176.609 175.800 -0.035 0.000 1.114 264 F CA -1.010 56.974 58.000 -0.027 0.000 0.987 264 F CB 1.639 40.617 39.000 -0.037 0.000 1.130 264 F HN -0.093 nan 8.300 nan 0.000 0.458 265 D N 0.830 121.297 120.400 0.112 0.000 2.116 265 D HA -0.157 4.481 4.640 -0.002 0.000 0.193 265 D C 0.294 176.623 176.300 0.048 0.000 0.998 265 D CA 1.703 55.736 54.000 0.055 0.000 0.836 265 D CB -0.106 40.716 40.800 0.037 0.000 0.951 265 D HN 0.551 nan 8.370 nan 0.000 0.449 266 D N 0.911 121.347 120.400 0.060 0.000 2.485 266 D HA 0.044 4.682 4.640 -0.002 0.000 0.221 266 D C -0.016 176.290 176.300 0.011 0.000 1.112 266 D CA -0.569 53.442 54.000 0.017 0.000 0.911 266 D CB -0.092 40.704 40.800 -0.007 0.000 1.019 266 D HN 0.005 nan 8.370 nan 0.000 0.516 267 N N 0.841 119.542 118.700 0.002 0.000 2.276 267 N HA -0.067 4.672 4.740 -0.002 0.000 0.212 267 N C 1.050 176.531 175.510 -0.048 0.000 1.127 267 N CA -0.370 52.669 53.050 -0.018 0.000 0.834 267 N CB 0.338 38.814 38.487 -0.019 0.000 1.014 267 N HN 0.568 nan 8.380 nan 0.000 0.491 268 E N 1.272 121.445 120.200 -0.044 0.000 2.038 268 E HA -0.227 4.121 4.350 -0.002 0.000 0.195 268 E C 1.536 178.105 176.600 -0.052 0.000 1.000 268 E CA 1.068 57.441 56.400 -0.044 0.000 0.803 268 E CB -0.183 29.496 29.700 -0.036 0.000 0.750 268 E HN 0.486 nan 8.360 nan 0.000 0.448 269 I N 0.677 121.209 120.570 -0.063 0.000 2.335 269 I HA -0.271 3.897 4.170 -0.002 0.000 0.251 269 I C 2.125 178.198 176.117 -0.073 0.000 1.129 269 I CA 1.054 62.312 61.300 -0.069 0.000 1.402 269 I CB -0.014 37.934 38.000 -0.087 0.000 1.069 269 I HN 0.272 nan 8.210 nan 0.000 0.424 270 I N 0.088 120.609 120.570 -0.081 0.000 2.202 270 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 270 I C 2.372 178.458 176.117 -0.050 0.000 1.091 270 I CA 1.622 62.880 61.300 -0.069 0.000 1.368 270 I CB -0.752 37.212 38.000 -0.060 0.000 1.058 270 I HN 0.173 nan 8.210 nan 0.000 0.410 271 T N 0.234 114.757 114.554 -0.050 0.000 2.788 271 T HA -0.146 4.203 4.350 -0.002 0.000 0.268 271 T C 2.131 176.808 174.700 -0.038 0.000 1.044 271 T CA 1.677 63.751 62.100 -0.043 0.000 1.139 271 T CB -0.156 68.685 68.868 -0.045 0.000 0.867 271 T HN 0.283 nan 8.240 nan 0.000 0.454 272 S N 1.413 117.088 115.700 -0.040 0.000 2.356 272 S HA -0.066 4.402 4.470 -0.002 0.000 0.223 272 S C 2.607 177.183 174.600 -0.041 0.000 1.032 272 S CA 1.040 59.218 58.200 -0.038 0.000 1.005 272 S CB -0.608 62.569 63.200 -0.038 0.000 0.867 272 S HN 0.612 nan 8.310 nan 0.000 0.449 273 A N 1.530 124.322 122.820 -0.045 0.000 1.902 273 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 273 A C 2.078 179.639 177.584 -0.038 0.000 1.181 273 A CA 1.280 53.289 52.037 -0.047 0.000 0.623 273 A CB -0.787 18.184 19.000 -0.048 0.000 0.818 273 A HN 0.492 nan 8.150 nan 0.000 0.443 274 I N -0.010 120.541 120.570 -0.031 0.000 2.286 274 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 274 I C 1.735 177.839 176.117 -0.022 0.000 1.115 274 I CA 1.492 62.779 61.300 -0.022 0.000 1.392 274 I CB -0.552 37.438 38.000 -0.016 0.000 1.065 274 I HN 0.305 nan 8.210 nan 0.000 0.418 275 D N 1.182 121.567 120.400 -0.025 0.000 2.144 275 D HA -0.153 4.485 4.640 -0.002 0.000 0.199 275 D C 2.140 178.424 176.300 -0.026 0.000 0.984 275 D CA 1.199 55.185 54.000 -0.023 0.000 0.834 275 D CB -0.129 40.657 40.800 -0.023 0.000 0.955 275 D HN 0.383 nan 8.370 nan 0.000 0.465 276 K N 0.367 120.746 120.400 -0.034 0.000 2.057 276 K HA -0.022 4.296 4.320 -0.002 0.000 0.206 276 K C 2.382 178.959 176.600 -0.038 0.000 1.050 276 K CA 0.468 56.730 56.287 -0.041 0.000 0.935 276 K CB -0.034 32.431 32.500 -0.059 0.000 0.715 276 K HN 0.127 nan 8.250 nan 0.000 0.439 277 L N 1.176 122.379 121.223 -0.034 0.000 2.027 277 L HA -0.184 4.154 4.340 -0.002 0.000 0.206 277 L C 2.140 178.999 176.870 -0.019 0.000 1.074 277 L CA 1.395 56.218 54.840 -0.027 0.000 0.745 277 L CB -0.349 41.697 42.059 -0.022 0.000 0.898 277 L HN 0.129 nan 8.230 nan 0.000 0.433 278 K N -0.264 120.127 120.400 -0.016 0.000 2.442 278 K HA -0.086 4.233 4.320 -0.002 0.000 0.199 278 K C 0.649 177.241 176.600 -0.012 0.000 1.044 278 K CA 0.572 56.853 56.287 -0.011 0.000 0.941 278 K CB -0.045 32.450 32.500 -0.008 0.000 0.759 278 K HN 0.266 nan 8.250 nan 0.000 0.472 279 R N 0.982 121.473 120.500 -0.016 0.000 2.459 279 R HA 0.105 4.444 4.340 -0.002 0.000 0.281 279 R C 0.160 176.450 176.300 -0.016 0.000 1.050 279 R CA 0.282 56.373 56.100 -0.016 0.000 1.055 279 R CB 1.388 31.676 30.300 -0.020 0.000 1.045 279 R HN 0.264 nan 8.270 nan 0.000 0.495 280 S N 0.000 115.692 115.700 -0.013 0.000 2.498 280 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 280 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 280 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 280 S HN 0.000 nan 8.310 nan 0.000 0.517