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 3djf_1_C DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GSGLGKLADG VKDKITIPYT DATA SEQUENCE KIPNFPQTSV VGHSGNLIFG TLSGRKVVVM QGRFHMYEGY SNDTVALPIR DATA SEQUENCE VMKLLGVKIL MVSNAAGGLN RSLKLGDFVI LKDHIYLPGL GLNNILVGPN DATA SEQUENCE QEAFGTRFPA LSNAYDRDLR KLAVQVAEEN GFGNLVHQGV YVMNGGPCYE DATA SEQUENCE TPAECTMLLN MGCDVVGMST IPEVVIARHC GIQVFAVSLV TNISVLDVES DATA SEQUENCE DLKPNHEEVL ATGAQRAELM QSWFEKIIEK LPKD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.559 174.600 -0.068 0.000 1.055 4 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 4 S CB 0.000 63.152 63.200 -0.079 0.000 0.593 5 V N 0.342 120.206 119.914 -0.084 0.000 2.715 5 V HA 0.559 4.667 4.120 -0.020 0.000 0.299 5 V C 0.560 176.600 176.094 -0.091 0.000 1.054 5 V CA -0.232 62.023 62.300 -0.076 0.000 1.077 5 V CB 0.050 31.829 31.823 -0.073 0.000 0.972 5 V HN 0.944 nan 8.190 nan 0.000 0.484 6 T N 4.069 118.583 114.554 -0.067 0.000 2.934 6 T HA 0.333 4.671 4.350 -0.020 0.000 0.306 6 T C 0.908 175.560 174.700 -0.079 0.000 1.042 6 T CA 0.513 62.573 62.100 -0.067 0.000 1.145 6 T CB 0.981 69.826 68.868 -0.039 0.000 0.982 6 T HN 1.316 nan 8.240 nan 0.000 0.544 7 A N 3.880 126.635 122.820 -0.108 0.000 3.033 7 A HA 0.224 4.532 4.320 -0.020 0.000 0.250 7 A C 0.835 178.395 177.584 -0.040 0.000 1.633 7 A CA -0.874 51.080 52.037 -0.138 0.000 1.290 7 A CB -1.038 17.819 19.000 -0.238 0.000 1.048 7 A HN 0.834 nan 8.150 nan 0.000 0.648 8 N N -0.755 117.969 118.700 0.041 0.000 2.458 8 N HA 0.254 4.982 4.740 -0.020 0.000 0.271 8 N C 0.641 176.295 175.510 0.240 0.000 1.210 8 N CA -0.931 52.209 53.050 0.149 0.000 0.978 8 N CB 0.275 38.803 38.487 0.069 0.000 1.206 8 N HN 0.018 nan 8.380 nan 0.000 0.536 9 I N -0.089 120.610 120.570 0.216 0.000 2.264 9 I HA -0.219 3.939 4.170 -0.020 0.000 0.248 9 I C 1.533 177.683 176.117 0.056 0.000 1.111 9 I CA 1.629 62.988 61.300 0.099 0.000 1.382 9 I CB -0.507 37.414 38.000 -0.132 0.000 1.060 9 I HN 0.619 nan 8.210 nan 0.000 0.418 10 E N 0.644 120.865 120.200 0.036 0.000 2.017 10 E HA -0.192 4.146 4.350 -0.020 0.000 0.193 10 E C 2.032 178.640 176.600 0.012 0.000 0.997 10 E CA 1.658 58.069 56.400 0.017 0.000 0.804 10 E CB -0.396 29.313 29.700 0.014 0.000 0.757 10 E HN 0.485 nan 8.360 nan 0.000 0.448 11 N N -0.012 118.696 118.700 0.014 0.000 2.120 11 N HA -0.110 4.618 4.740 -0.020 0.000 0.188 11 N C 1.855 177.357 175.510 -0.012 0.000 1.024 11 N CA 0.946 53.992 53.050 -0.006 0.000 0.852 11 N CB -0.395 38.078 38.487 -0.025 0.000 1.003 11 N HN 0.019 nan 8.380 nan 0.000 0.424 12 V N 1.662 121.589 119.914 0.022 0.000 2.343 12 V HA -0.180 3.928 4.120 -0.020 0.000 0.247 12 V C 2.323 178.405 176.094 -0.020 0.000 1.051 12 V CA 1.395 63.713 62.300 0.031 0.000 1.036 12 V CB -0.371 31.554 31.823 0.169 0.000 0.654 12 V HN 0.283 nan 8.190 nan 0.000 0.451 13 K N 0.019 120.382 120.400 -0.062 0.000 2.032 13 K HA -0.225 4.083 4.320 -0.020 0.000 0.209 13 K C 2.313 178.668 176.600 -0.409 0.000 1.048 13 K CA 1.671 57.785 56.287 -0.289 0.000 0.927 13 K CB -0.228 32.156 32.500 -0.195 0.000 0.712 13 K HN 0.405 nan 8.250 nan 0.000 0.441 14 K N 0.390 120.706 120.400 -0.139 0.000 2.032 14 K HA -0.149 4.159 4.320 -0.020 0.000 0.209 14 K C 2.083 178.691 176.600 0.013 0.000 1.048 14 K CA 1.457 57.729 56.287 -0.025 0.000 0.927 14 K CB -0.166 32.345 32.500 0.019 0.000 0.712 14 K HN -0.035 nan 8.250 nan 0.000 0.441 15 V N 1.163 121.080 119.914 0.005 0.000 2.358 15 V HA -0.245 3.863 4.120 -0.020 0.000 0.246 15 V C 2.329 178.481 176.094 0.097 0.000 1.047 15 V CA 1.971 64.313 62.300 0.071 0.000 1.035 15 V CB -0.624 31.251 31.823 0.086 0.000 0.658 15 V HN 0.373 nan 8.190 nan 0.000 0.452 16 A N -0.769 122.060 122.820 0.016 0.000 1.908 16 A HA -0.279 4.029 4.320 -0.020 0.000 0.218 16 A C 1.984 179.628 177.584 0.099 0.000 1.181 16 A CA 2.214 54.274 52.037 0.038 0.000 0.627 16 A CB -0.877 18.105 19.000 -0.030 0.000 0.818 16 A HN 0.747 nan 8.150 nan 0.000 0.445 17 H N -2.637 116.485 119.070 0.085 0.000 2.357 17 H HA -0.132 4.414 4.556 -0.018 0.000 0.301 17 H C 2.228 177.587 175.328 0.052 0.000 1.082 17 H CA 1.005 57.086 56.048 0.054 0.000 1.342 17 H CB -0.141 29.650 29.762 0.048 0.000 1.389 17 H HN 0.642 nan 8.280 nan 0.000 0.511 18 H N 1.227 120.371 119.070 0.123 0.000 2.319 18 H HA -0.135 4.410 4.556 -0.019 0.000 0.299 18 H C 2.242 177.581 175.328 0.019 0.000 1.092 18 H CA 1.745 57.830 56.048 0.060 0.000 1.302 18 H CB -0.094 29.699 29.762 0.051 0.000 1.373 18 H HN 0.316 nan 8.280 nan 0.000 0.497 19 I N 0.880 121.537 120.570 0.146 0.000 2.208 19 I HA -0.307 3.851 4.170 -0.020 0.000 0.245 19 I C 2.589 178.637 176.117 -0.115 0.000 1.097 19 I CA 1.363 62.675 61.300 0.021 0.000 1.363 19 I CB -0.314 37.724 38.000 0.063 0.000 1.051 19 I HN 0.328 nan 8.210 nan 0.000 0.413 20 Q N 0.273 120.042 119.800 -0.050 0.000 2.364 20 Q HA -0.221 4.107 4.340 -0.020 0.000 0.209 20 Q C 2.013 177.946 176.000 -0.111 0.000 0.977 20 Q CA 0.994 56.750 55.803 -0.079 0.000 0.885 20 Q CB -0.083 28.665 28.738 0.016 0.000 0.941 20 Q HN 0.398 nan 8.270 nan 0.000 0.464 21 K N 0.080 120.401 120.400 -0.132 0.000 2.418 21 K HA -0.048 4.260 4.320 -0.020 0.000 0.195 21 K C 0.863 177.359 176.600 -0.174 0.000 1.035 21 K CA 0.318 56.511 56.287 -0.158 0.000 1.003 21 K CB 0.420 32.796 32.500 -0.207 0.000 0.793 21 K HN 0.082 nan 8.250 nan 0.000 0.494 22 L N -0.241 120.866 121.223 -0.194 0.000 2.590 22 L HA 0.183 4.511 4.340 -0.020 0.000 0.227 22 L C 0.589 177.349 176.870 -0.185 0.000 1.099 22 L CA 0.469 55.206 54.840 -0.171 0.000 0.872 22 L CB 1.184 43.154 42.059 -0.148 0.000 1.088 22 L HN -0.024 nan 8.230 nan 0.000 0.479 23 T N -2.502 111.909 114.554 -0.238 0.000 2.853 23 T HA 0.344 4.681 4.350 -0.020 0.000 0.311 23 T C 0.428 175.005 174.700 -0.205 0.000 1.307 23 T CA 0.178 62.124 62.100 -0.257 0.000 1.019 23 T CB 1.388 69.966 68.868 -0.484 0.000 1.264 23 T HN -0.025 nan 8.240 nan 0.000 0.497 24 S N 2.094 117.713 115.700 -0.135 0.000 2.539 24 S HA 0.322 4.780 4.470 -0.020 0.000 0.221 24 S C 0.675 175.246 174.600 -0.048 0.000 0.987 24 S CA -0.405 57.747 58.200 -0.080 0.000 0.929 24 S CB -0.055 63.116 63.200 -0.050 0.000 0.832 24 S HN 0.646 nan 8.310 nan 0.000 0.492 25 I N 3.568 124.107 120.570 -0.052 0.000 2.581 25 I HA 0.139 4.297 4.170 -0.020 0.000 0.285 25 I C -0.145 176.024 176.117 0.087 0.000 1.129 25 I CA -0.153 61.174 61.300 0.046 0.000 1.397 25 I CB 0.386 38.475 38.000 0.150 0.000 1.399 25 I HN 0.048 nan 8.210 nan 0.000 0.537 26 V N 9.670 129.636 119.914 0.087 0.000 2.339 26 V HA 0.200 4.308 4.120 -0.020 0.000 0.261 26 V C -1.985 174.184 176.094 0.126 0.000 1.058 26 V CA -1.537 60.825 62.300 0.104 0.000 0.897 26 V CB 0.649 32.510 31.823 0.063 0.000 1.052 26 V HN 0.607 nan 8.190 nan 0.000 0.480 27 P HA 0.204 nan 4.420 nan 0.000 0.276 27 P C 0.433 177.776 177.300 0.072 0.000 1.230 27 P CA -0.256 62.918 63.100 0.124 0.000 0.776 27 P CB 0.863 32.633 31.700 0.117 0.000 0.888 28 E N 2.530 122.757 120.200 0.044 0.000 2.434 28 E HA 0.150 4.488 4.350 -0.020 0.000 0.207 28 E C -0.072 176.535 176.600 0.011 0.000 0.929 28 E CA 0.077 56.492 56.400 0.027 0.000 1.001 28 E CB 0.210 29.921 29.700 0.019 0.000 1.016 28 E HN 0.335 nan 8.360 nan 0.000 0.502 29 I N 1.559 122.133 120.570 0.006 0.000 2.465 29 I HA 0.454 4.612 4.170 -0.020 0.000 0.291 29 I C -0.075 176.037 176.117 -0.008 0.000 1.014 29 I CA -1.137 60.160 61.300 -0.004 0.000 1.093 29 I CB 2.174 40.167 38.000 -0.012 0.000 1.267 29 I HN 0.058 nan 8.210 nan 0.000 0.431 30 G N 6.808 115.606 108.800 -0.003 0.000 2.379 30 G HA2 0.779 4.727 3.960 -0.020 0.000 0.327 30 G HA3 0.779 4.727 3.960 -0.020 0.000 0.327 30 G C -0.803 174.110 174.900 0.021 0.000 1.145 30 G CA -0.412 44.682 45.100 -0.010 0.000 0.905 30 G HN 0.493 nan 8.290 nan 0.000 0.466 31 I N 2.425 123.007 120.570 0.020 0.000 2.447 31 I HA 0.307 4.465 4.170 -0.020 0.000 0.287 31 I C -0.457 175.690 176.117 0.050 0.000 1.023 31 I CA -0.586 60.756 61.300 0.071 0.000 1.083 31 I CB 2.261 40.316 38.000 0.092 0.000 1.245 31 I HN 0.230 nan 8.210 nan 0.000 0.434 32 I N 5.506 126.116 120.570 0.067 0.000 2.306 32 I HA 0.220 4.378 4.170 -0.020 0.000 0.288 32 I C -0.169 175.970 176.117 0.035 0.000 1.036 32 I CA -0.386 60.943 61.300 0.049 0.000 1.221 32 I CB 0.892 38.918 38.000 0.044 0.000 1.385 32 I HN 0.573 nan 8.210 nan 0.000 0.472 33 C N 6.070 125.376 119.300 0.010 0.000 2.624 33 C HA 0.383 4.831 4.460 -0.020 0.000 0.397 33 C C 1.416 176.404 174.990 -0.005 0.000 1.331 33 C CA -0.240 58.762 59.018 -0.028 0.000 1.716 33 C CB -0.753 26.965 27.740 -0.038 0.000 2.452 33 C HN 0.990 nan 8.230 nan 0.000 0.586 34 G N 2.130 110.925 108.800 -0.010 0.000 3.227 34 G HA2 0.389 4.337 3.960 -0.020 0.000 0.171 34 G HA3 0.389 4.337 3.960 -0.020 0.000 0.171 34 G C -0.074 174.845 174.900 0.031 0.000 1.463 34 G CA -0.063 45.062 45.100 0.040 0.000 1.016 34 G HN 0.675 nan 8.290 nan 0.000 0.594 35 S N -0.293 115.439 115.700 0.054 0.000 2.455 35 S HA 0.463 4.921 4.470 -0.020 0.000 0.278 35 S C 1.065 175.680 174.600 0.024 0.000 1.216 35 S CA 0.870 59.099 58.200 0.049 0.000 1.055 35 S CB 0.093 63.340 63.200 0.079 0.000 0.939 35 S HN 2.053 nan 8.310 nan 0.000 0.494 36 G N 3.871 112.671 108.800 0.001 0.000 2.238 36 G HA2 -0.162 3.786 3.960 -0.020 0.000 0.217 36 G HA3 -0.162 3.786 3.960 -0.020 0.000 0.217 36 G C 0.385 175.231 174.900 -0.089 0.000 0.996 36 G CA 0.102 45.195 45.100 -0.012 0.000 0.632 36 G HN 0.682 nan 8.290 nan 0.000 0.503 37 L N 2.001 123.149 121.223 -0.124 0.000 2.848 37 L HA 0.343 4.671 4.340 -0.020 0.000 0.240 37 L C 2.359 179.175 176.870 -0.089 0.000 1.232 37 L CA 0.562 55.301 54.840 -0.169 0.000 1.031 37 L CB 0.002 41.913 42.059 -0.247 0.000 1.338 37 L HN 0.287 nan 8.230 nan 0.000 0.509 38 G N 0.317 109.083 108.800 -0.057 0.000 2.421 38 G HA2 -0.218 3.730 3.960 -0.020 0.000 0.216 38 G HA3 -0.218 3.730 3.960 -0.020 0.000 0.216 38 G C 1.633 176.511 174.900 -0.037 0.000 1.171 38 G CA 0.382 45.457 45.100 -0.040 0.000 0.775 38 G HN 0.264 nan 8.290 nan 0.000 0.543 39 K N -0.522 119.857 120.400 -0.035 0.000 2.217 39 K HA 0.089 4.397 4.320 -0.020 0.000 0.202 39 K C 2.356 178.944 176.600 -0.019 0.000 1.051 39 K CA 0.341 56.614 56.287 -0.022 0.000 0.952 39 K CB -0.199 32.293 32.500 -0.014 0.000 0.736 39 K HN 0.245 nan 8.250 nan 0.000 0.453 40 L N 1.532 122.735 121.223 -0.033 0.000 2.043 40 L HA -0.219 4.109 4.340 -0.020 0.000 0.212 40 L C 2.178 179.042 176.870 -0.009 0.000 1.075 40 L CA 1.942 56.770 54.840 -0.021 0.000 0.752 40 L CB -0.748 41.281 42.059 -0.050 0.000 0.891 40 L HN 0.123 nan 8.230 nan 0.000 0.432 41 A N -0.725 122.083 122.820 -0.019 0.000 1.948 41 A HA -0.272 4.036 4.320 -0.020 0.000 0.220 41 A C 1.922 179.503 177.584 -0.005 0.000 1.177 41 A CA 2.144 54.172 52.037 -0.015 0.000 0.636 41 A CB -0.865 18.120 19.000 -0.024 0.000 0.815 41 A HN 0.602 nan 8.150 nan 0.000 0.449 42 D N -0.423 119.974 120.400 -0.005 0.000 2.091 42 D HA -0.037 4.591 4.640 -0.020 0.000 0.199 42 D C 2.079 178.384 176.300 0.009 0.000 0.980 42 D CA 1.404 55.404 54.000 0.001 0.000 0.831 42 D CB -1.092 39.707 40.800 -0.002 0.000 0.987 42 D HN 0.417 nan 8.370 nan 0.000 0.460 43 G N 0.879 109.686 108.800 0.012 0.000 2.516 43 G HA2 -0.158 3.790 3.960 -0.020 0.000 0.221 43 G HA3 -0.158 3.790 3.960 -0.020 0.000 0.221 43 G C 0.736 175.649 174.900 0.023 0.000 1.107 43 G CA 0.225 45.337 45.100 0.020 0.000 0.747 43 G HN 0.188 nan 8.290 nan 0.000 0.567 44 V N 1.060 120.987 119.914 0.021 0.000 2.540 44 V HA 0.094 4.202 4.120 -0.020 0.000 0.297 44 V C 0.458 176.569 176.094 0.028 0.000 1.024 44 V CA 0.383 62.698 62.300 0.025 0.000 1.105 44 V CB 0.764 32.600 31.823 0.022 0.000 0.938 44 V HN 0.269 nan 8.190 nan 0.000 0.482 45 K N 3.243 123.662 120.400 0.030 0.000 2.118 45 K HA 0.382 4.690 4.320 -0.020 0.000 0.254 45 K C -0.042 176.579 176.600 0.034 0.000 0.961 45 K CA -0.717 55.587 56.287 0.029 0.000 0.876 45 K CB 0.807 33.323 32.500 0.026 0.000 1.077 45 K HN 0.679 nan 8.250 nan 0.000 0.440 46 D N 1.411 121.829 120.400 0.030 0.000 2.772 46 D HA -0.168 4.460 4.640 -0.020 0.000 0.233 46 D C -0.630 175.696 176.300 0.044 0.000 1.143 46 D CA 1.098 55.117 54.000 0.032 0.000 0.700 46 D CB -0.968 39.850 40.800 0.031 0.000 1.076 46 D HN 0.589 nan 8.370 nan 0.000 0.430 47 K N 0.231 120.658 120.400 0.045 0.000 2.174 47 K HA 0.565 4.872 4.320 -0.020 0.000 0.275 47 K C 0.175 176.814 176.600 0.064 0.000 1.015 47 K CA -0.785 55.540 56.287 0.063 0.000 0.933 47 K CB 2.016 34.548 32.500 0.052 0.000 1.025 47 K HN 0.315 nan 8.250 nan 0.000 0.463 48 I N 1.464 122.092 120.570 0.096 0.000 2.404 48 I HA 0.248 4.406 4.170 -0.020 0.000 0.293 48 I C -1.216 174.973 176.117 0.121 0.000 0.992 48 I CA -0.375 60.974 61.300 0.082 0.000 1.149 48 I CB 2.119 40.148 38.000 0.047 0.000 1.315 48 I HN 0.696 nan 8.210 nan 0.000 0.446 49 T N 8.409 123.009 114.554 0.077 0.000 2.749 49 T HA 0.535 4.873 4.350 -0.020 0.000 0.287 49 T C -0.146 174.595 174.700 0.067 0.000 0.970 49 T CA -0.223 61.921 62.100 0.073 0.000 0.980 49 T CB 0.610 69.497 68.868 0.031 0.000 0.924 49 T HN 0.363 nan 8.240 nan 0.000 0.456 50 I N 5.888 126.516 120.570 0.098 0.000 2.382 50 I HA 0.329 4.487 4.170 -0.020 0.000 0.286 50 I C -2.457 173.686 176.117 0.042 0.000 1.002 50 I CA -2.788 58.558 61.300 0.076 0.000 1.135 50 I CB 1.955 40.020 38.000 0.109 0.000 1.288 50 I HN 0.279 nan 8.210 nan 0.000 0.448 51 P HA 0.106 nan 4.420 nan 0.000 0.276 51 P C 0.119 177.464 177.300 0.076 0.000 1.230 51 P CA -0.232 62.856 63.100 -0.020 0.000 0.776 51 P CB 0.408 32.105 31.700 -0.005 0.000 0.888 52 Y N 1.145 121.425 120.300 -0.033 0.000 2.241 52 Y HA -0.210 4.331 4.550 -0.016 0.000 0.286 52 Y C 2.430 178.355 175.900 0.042 0.000 1.166 52 Y CA 1.963 60.048 58.100 -0.025 0.000 1.203 52 Y CB -2.333 36.236 38.460 0.181 0.000 0.977 52 Y HN 0.355 nan 8.280 nan 0.000 0.529 53 T N -2.161 112.511 114.554 0.197 0.000 2.929 53 T HA -0.144 4.194 4.350 -0.020 0.000 0.271 53 T C 1.427 176.178 174.700 0.084 0.000 1.085 53 T CA 1.136 63.313 62.100 0.128 0.000 1.125 53 T CB -0.184 68.733 68.868 0.083 0.000 0.874 53 T HN 0.303 nan 8.240 nan 0.000 0.494 54 K N 0.586 121.034 120.400 0.079 0.000 2.404 54 K HA 0.304 4.612 4.320 -0.020 0.000 0.194 54 K C 0.056 176.688 176.600 0.053 0.000 1.023 54 K CA 0.108 56.439 56.287 0.073 0.000 1.094 54 K CB 0.220 32.771 32.500 0.085 0.000 0.841 54 K HN 0.486 nan 8.250 nan 0.000 0.523 55 I N 2.923 123.502 120.570 0.014 0.000 2.330 55 I HA 0.198 4.356 4.170 -0.020 0.000 0.286 55 I C -2.521 173.536 176.117 -0.100 0.000 1.025 55 I CA -2.629 58.623 61.300 -0.080 0.000 1.197 55 I CB 1.058 39.029 38.000 -0.048 0.000 1.358 55 I HN -0.310 nan 8.210 nan 0.000 0.467 56 P HA 0.034 nan 4.420 nan 0.000 0.261 56 P C 0.023 177.285 177.300 -0.064 0.000 1.183 56 P CA 0.601 63.597 63.100 -0.173 0.000 0.761 56 P CB 0.173 31.715 31.700 -0.263 0.000 0.785 57 N N -0.699 117.989 118.700 -0.019 0.000 2.936 57 N HA -0.244 4.484 4.740 -0.020 0.000 0.236 57 N C -0.181 175.313 175.510 -0.027 0.000 0.930 57 N CA 0.019 53.054 53.050 -0.025 0.000 0.966 57 N CB -1.511 36.951 38.487 -0.041 0.000 1.090 57 N HN 0.352 nan 8.380 nan 0.000 0.592 58 F N 2.278 122.154 119.950 -0.123 0.000 2.471 58 F HA 0.281 4.801 4.527 -0.013 0.000 0.353 58 F C -1.739 173.955 175.800 -0.178 0.000 1.113 58 F CA -1.683 56.213 58.000 -0.175 0.000 1.262 58 F CB 0.614 39.525 39.000 -0.149 0.000 1.146 58 F HN -0.151 nan 8.300 nan 0.000 0.578 59 P HA 0.021 nan 4.420 nan 0.000 0.267 59 P C -1.293 176.087 177.300 0.134 0.000 1.200 59 P CA -0.055 62.777 63.100 -0.447 0.000 0.772 59 P CB 0.474 31.380 31.700 -1.323 0.000 0.855 60 Q N 0.650 120.622 119.800 0.286 0.000 2.235 60 Q HA 0.411 4.739 4.340 -0.020 0.000 0.256 60 Q C 0.254 176.514 176.000 0.432 0.000 0.951 60 Q CA -0.197 55.843 55.803 0.394 0.000 0.890 60 Q CB 1.818 30.710 28.738 0.256 0.000 1.279 60 Q HN 0.346 nan 8.270 nan 0.000 0.444 61 T N -0.690 114.042 114.554 0.298 0.000 2.892 61 T HA 0.384 4.722 4.350 -0.020 0.000 0.280 61 T C 0.740 175.521 174.700 0.135 0.000 1.004 61 T CA -0.170 61.982 62.100 0.087 0.000 0.950 61 T CB 0.741 69.582 68.868 -0.046 0.000 1.309 61 T HN 0.497 nan 8.240 nan 0.000 0.592 62 S N -0.338 115.413 115.700 0.085 0.000 2.554 62 S HA 0.169 4.627 4.470 -0.020 0.000 0.227 62 S C 0.465 175.109 174.600 0.074 0.000 1.050 62 S CA -0.199 58.058 58.200 0.095 0.000 0.927 62 S CB 0.478 63.740 63.200 0.103 0.000 0.859 62 S HN 0.528 nan 8.310 nan 0.000 0.494 63 V N 3.601 123.551 119.914 0.060 0.000 2.516 63 V HA -0.028 4.080 4.120 -0.020 0.000 0.240 63 V C 1.074 177.227 176.094 0.099 0.000 1.084 63 V CA 0.404 62.745 62.300 0.069 0.000 1.254 63 V CB -0.962 30.887 31.823 0.043 0.000 1.224 63 V HN 0.397 nan 8.190 nan 0.000 0.480 64 V N 4.991 124.957 119.914 0.087 0.000 5.257 64 V HA -0.344 3.764 4.120 -0.020 0.000 0.265 64 V C 1.538 177.702 176.094 0.117 0.000 0.646 64 V CA 1.939 64.294 62.300 0.092 0.000 0.650 64 V CB -1.282 30.593 31.823 0.087 0.000 0.424 64 V HN 1.622 nan 8.190 nan 0.000 0.862 65 G N 0.522 109.372 108.800 0.084 0.000 2.490 65 G HA2 -0.274 3.674 3.960 -0.020 0.000 0.214 65 G HA3 -0.274 3.674 3.960 -0.020 0.000 0.214 65 G C -0.035 174.863 174.900 -0.003 0.000 1.151 65 G CA 0.340 45.461 45.100 0.034 0.000 0.684 65 G HN 1.173 nan 8.290 nan 0.000 0.518 66 H N 1.817 120.887 119.070 0.001 0.000 2.964 66 H HA 0.534 5.078 4.556 -0.021 0.000 0.328 66 H C 0.902 176.211 175.328 -0.032 0.000 1.030 66 H CA 1.101 57.139 56.048 -0.016 0.000 1.445 66 H CB 1.210 30.958 29.762 -0.024 0.000 1.449 66 H HN 0.435 nan 8.280 nan 0.000 0.581 67 S N 2.651 118.373 115.700 0.036 0.000 2.617 67 S HA 0.426 4.884 4.470 -0.020 0.000 0.269 67 S C 0.867 175.374 174.600 -0.154 0.000 1.292 67 S CA -0.435 57.751 58.200 -0.024 0.000 1.010 67 S CB 0.572 63.763 63.200 -0.014 0.000 0.944 67 S HN 0.800 nan 8.310 nan 0.000 0.536 68 G N 2.331 110.923 108.800 -0.346 0.000 2.606 68 G HA2 0.353 4.301 3.960 -0.020 0.000 0.252 68 G HA3 0.353 4.301 3.960 -0.020 0.000 0.252 68 G C -0.630 173.568 174.900 -1.171 0.000 1.206 68 G CA -0.567 44.034 45.100 -0.831 0.000 0.861 68 G HN 0.811 nan 8.290 nan 0.000 0.561 69 N N -0.818 117.324 118.700 -0.930 0.000 2.262 69 N HA 0.358 5.086 4.740 -0.020 0.000 0.295 69 N C -1.645 173.774 175.510 -0.153 0.000 1.161 69 N CA -0.639 52.127 53.050 -0.473 0.000 0.767 69 N CB 2.556 40.925 38.487 -0.197 0.000 1.499 69 N HN 0.185 nan 8.380 nan 0.000 0.476 70 L N 1.725 122.986 121.223 0.063 0.000 2.282 70 L HA 0.564 4.892 4.340 -0.020 0.000 0.288 70 L C -0.601 176.307 176.870 0.064 0.000 1.033 70 L CA -0.352 54.546 54.840 0.098 0.000 0.807 70 L CB 0.797 42.951 42.059 0.159 0.000 1.209 70 L HN 0.460 nan 8.230 nan 0.000 0.423 71 I N 4.814 125.340 120.570 -0.073 0.000 2.411 71 I HA 0.342 4.500 4.170 -0.020 0.000 0.284 71 I C -0.829 175.221 176.117 -0.112 0.000 1.012 71 I CA -0.317 60.980 61.300 -0.005 0.000 1.119 71 I CB 0.932 38.923 38.000 -0.015 0.000 1.261 71 I HN 0.312 nan 8.210 nan 0.000 0.448 72 F N 3.751 123.711 119.950 0.015 0.000 2.440 72 F HA 0.897 5.411 4.527 -0.022 0.000 0.328 72 F C 0.988 176.796 175.800 0.015 0.000 1.070 72 F CA -0.317 57.694 58.000 0.018 0.000 1.011 72 F CB 1.810 40.819 39.000 0.015 0.000 1.226 72 F HN 0.555 nan 8.300 nan 0.000 0.491 73 G N 0.084 108.997 108.800 0.189 0.000 2.350 73 G HA2 0.419 4.367 3.960 -0.020 0.000 0.276 73 G HA3 0.419 4.367 3.960 -0.020 0.000 0.276 73 G C -1.302 173.643 174.900 0.076 0.000 1.313 73 G CA -0.367 44.799 45.100 0.110 0.000 0.903 73 G HN 0.850 nan 8.290 nan 0.000 0.490 74 T N -2.425 112.161 114.554 0.053 0.000 2.930 74 T HA 0.812 5.150 4.350 -0.020 0.000 0.290 74 T C -1.286 173.434 174.700 0.033 0.000 1.052 74 T CA -0.794 61.331 62.100 0.041 0.000 1.017 74 T CB 2.172 71.061 68.868 0.036 0.000 1.137 74 T HN 1.667 nan 8.240 nan 0.000 0.511 75 L N 1.529 122.770 121.223 0.029 0.000 2.710 75 L HA 0.517 4.845 4.340 -0.020 0.000 0.262 75 L C 0.193 177.079 176.870 0.025 0.000 0.940 75 L CA 0.388 55.246 54.840 0.030 0.000 0.944 75 L CB 1.588 43.667 42.059 0.033 0.000 1.348 75 L HN 1.034 nan 8.230 nan 0.000 0.425 76 S N 3.069 118.785 115.700 0.027 0.000 3.587 76 S HA -0.121 4.337 4.470 -0.020 0.000 0.337 76 S C 1.201 175.810 174.600 0.015 0.000 1.119 76 S CA 1.710 59.923 58.200 0.021 0.000 0.976 76 S CB -1.714 61.497 63.200 0.018 0.000 0.922 76 S HN 2.124 nan 8.310 nan 0.000 0.503 77 G N -0.329 108.482 108.800 0.017 0.000 2.168 77 G HA2 -0.331 3.617 3.960 -0.020 0.000 0.263 77 G HA3 -0.331 3.617 3.960 -0.020 0.000 0.263 77 G C -0.056 174.852 174.900 0.014 0.000 0.977 77 G CA 0.520 45.629 45.100 0.015 0.000 0.659 77 G HN 0.604 nan 8.290 nan 0.000 0.533 78 R N 0.038 120.546 120.500 0.014 0.000 2.664 78 R HA 0.521 4.849 4.340 -0.020 0.000 0.286 78 R C 0.095 176.409 176.300 0.023 0.000 0.967 78 R CA -0.844 55.264 56.100 0.013 0.000 0.933 78 R CB 1.003 31.304 30.300 0.001 0.000 1.146 78 R HN 0.249 nan 8.270 nan 0.000 0.468 79 K N 1.617 122.034 120.400 0.029 0.000 2.276 79 K HA 0.272 4.580 4.320 -0.020 0.000 0.285 79 K C 0.144 176.768 176.600 0.039 0.000 1.062 79 K CA -0.352 55.963 56.287 0.047 0.000 0.918 79 K CB 0.999 33.535 32.500 0.060 0.000 1.055 79 K HN 0.435 nan 8.250 nan 0.000 0.477 80 V N 0.034 119.967 119.914 0.032 0.000 3.074 80 V HA 0.698 4.806 4.120 -0.020 0.000 0.314 80 V C -0.953 175.094 176.094 -0.078 0.000 1.117 80 V CA -0.956 61.339 62.300 -0.008 0.000 1.014 80 V CB 1.949 33.767 31.823 -0.007 0.000 1.057 80 V HN 0.415 nan 8.190 nan 0.000 0.438 81 V N 2.490 122.299 119.914 -0.176 0.000 2.656 81 V HA 0.796 4.904 4.120 -0.020 0.000 0.307 81 V C -0.932 175.007 176.094 -0.258 0.000 1.051 81 V CA -0.287 61.746 62.300 -0.444 0.000 0.893 81 V CB 2.046 33.448 31.823 -0.702 0.000 0.999 81 V HN 0.963 nan 8.190 nan 0.000 0.426 82 V N 7.638 127.406 119.914 -0.243 0.000 2.448 82 V HA 0.484 4.592 4.120 -0.020 0.000 0.295 82 V C 0.132 176.190 176.094 -0.060 0.000 1.025 82 V CA -0.496 61.744 62.300 -0.101 0.000 0.859 82 V CB 1.719 33.506 31.823 -0.060 0.000 0.988 82 V HN 0.911 nan 8.190 nan 0.000 0.431 83 M N 4.249 123.855 119.600 0.011 0.000 2.105 83 M HA 0.346 4.814 4.480 -0.020 0.000 0.350 83 M C -0.091 176.259 176.300 0.083 0.000 1.308 83 M CA 0.058 55.426 55.300 0.113 0.000 1.108 83 M CB 0.867 33.561 32.600 0.157 0.000 1.622 83 M HN 0.701 nan 8.290 nan 0.000 0.468 84 Q N 3.253 123.090 119.800 0.061 0.000 2.431 84 Q HA 0.515 4.843 4.340 -0.020 0.000 0.249 84 Q C -0.596 175.368 176.000 -0.061 0.000 1.025 84 Q CA -0.282 55.505 55.803 -0.027 0.000 0.835 84 Q CB 1.048 29.737 28.738 -0.083 0.000 1.207 84 Q HN 0.955 nan 8.270 nan 0.000 0.490 85 G N 3.536 112.321 108.800 -0.024 0.000 3.353 85 G HA2 -0.117 3.831 3.960 -0.020 0.000 0.682 85 G HA3 -0.117 3.831 3.960 -0.020 0.000 0.682 85 G C -1.013 173.819 174.900 -0.112 0.000 1.192 85 G CA -0.913 44.143 45.100 -0.074 0.000 1.111 85 G HN 0.594 nan 8.290 nan 0.000 0.493 86 R N 0.332 120.668 120.500 -0.273 0.000 2.700 86 R HA 0.816 5.144 4.340 -0.020 0.000 0.253 86 R C -0.659 175.194 176.300 -0.745 0.000 1.091 86 R CA -0.824 55.050 56.100 -0.377 0.000 1.104 86 R CB 1.087 31.170 30.300 -0.361 0.000 1.202 86 R HN 0.301 nan 8.270 nan 0.000 0.532 87 F N 0.519 120.203 119.950 -0.443 0.000 2.403 87 F HA 0.331 4.850 4.527 -0.013 0.000 0.355 87 F C -0.011 175.605 175.800 -0.307 0.000 1.119 87 F CA -0.657 57.063 58.000 -0.466 0.000 1.007 87 F CB 1.239 39.825 39.000 -0.690 0.000 1.194 87 F HN 0.335 nan 8.300 nan 0.000 0.443 88 H N 3.218 122.328 119.070 0.067 0.000 2.463 88 H HA 0.277 4.820 4.556 -0.021 0.000 0.332 88 H C 0.926 176.109 175.328 -0.242 0.000 1.127 88 H CA -0.973 54.929 56.048 -0.244 0.000 1.238 88 H CB 1.516 30.793 29.762 -0.808 0.000 1.478 88 H HN 0.528 nan 8.280 nan 0.000 0.499 89 M N 1.673 121.255 119.600 -0.030 0.000 2.159 89 M HA -0.155 4.313 4.480 -0.020 0.000 0.263 89 M C 1.788 178.069 176.300 -0.031 0.000 1.063 89 M CA 1.437 56.749 55.300 0.020 0.000 1.110 89 M CB -0.886 31.763 32.600 0.080 0.000 1.374 89 M HN 0.772 nan 8.290 nan 0.000 0.411 90 Y N 0.489 120.843 120.300 0.091 0.000 2.483 90 Y HA -0.043 4.496 4.550 -0.017 0.000 0.291 90 Y C 1.698 177.589 175.900 -0.016 0.000 1.143 90 Y CA 0.643 58.753 58.100 0.017 0.000 1.289 90 Y CB -1.340 37.107 38.460 -0.020 0.000 0.983 90 Y HN 0.193 nan 8.280 nan 0.000 0.556 91 E N 0.589 120.684 120.200 -0.175 0.000 2.427 91 E HA 0.077 4.415 4.350 -0.020 0.000 0.196 91 E C 1.786 178.198 176.600 -0.313 0.000 1.028 91 E CA 0.915 57.198 56.400 -0.196 0.000 0.864 91 E CB -0.205 29.280 29.700 -0.358 0.000 0.813 91 E HN 0.736 nan 8.360 nan 0.000 0.514 92 G N 0.558 109.229 108.800 -0.216 0.000 2.163 92 G HA2 -0.241 3.707 3.960 -0.020 0.000 0.213 92 G HA3 -0.241 3.707 3.960 -0.020 0.000 0.213 92 G C -0.164 174.657 174.900 -0.132 0.000 0.991 92 G CA -0.224 44.783 45.100 -0.156 0.000 0.653 92 G HN 0.130 nan 8.290 nan 0.000 0.518 93 Y N 2.302 122.599 120.300 -0.005 0.000 2.480 93 Y HA 0.448 4.983 4.550 -0.026 0.000 0.338 93 Y C 1.519 177.393 175.900 -0.042 0.000 1.220 93 Y CA -0.008 58.083 58.100 -0.014 0.000 1.430 93 Y CB 0.746 39.214 38.460 0.013 0.000 1.311 93 Y HN 0.408 nan 8.280 nan 0.000 0.575 94 S N 1.317 117.083 115.700 0.110 0.000 2.614 94 S HA 0.109 4.567 4.470 -0.020 0.000 0.265 94 S C 0.963 175.547 174.600 -0.026 0.000 1.303 94 S CA -0.750 57.460 58.200 0.017 0.000 1.000 94 S CB 0.722 63.912 63.200 -0.018 0.000 0.935 94 S HN 0.696 nan 8.310 nan 0.000 0.551 95 N N 1.589 120.266 118.700 -0.039 0.000 2.094 95 N HA -0.141 4.587 4.740 -0.020 0.000 0.191 95 N C 1.146 176.581 175.510 -0.124 0.000 1.023 95 N CA 1.674 54.685 53.050 -0.065 0.000 0.857 95 N CB -0.691 37.763 38.487 -0.055 0.000 1.013 95 N HN 0.679 nan 8.380 nan 0.000 0.426 96 D N -0.032 120.290 120.400 -0.131 0.000 2.117 96 D HA -0.064 4.564 4.640 -0.020 0.000 0.198 96 D C 1.619 177.760 176.300 -0.264 0.000 0.982 96 D CA 1.030 54.923 54.000 -0.178 0.000 0.828 96 D CB -0.251 40.464 40.800 -0.141 0.000 0.967 96 D HN 0.231 nan 8.370 nan 0.000 0.464 97 T N 0.837 115.230 114.554 -0.268 0.000 2.684 97 T HA -0.107 4.231 4.350 -0.020 0.000 0.267 97 T C 2.254 176.586 174.700 -0.612 0.000 1.036 97 T CA 0.859 62.690 62.100 -0.449 0.000 1.148 97 T CB -0.274 68.377 68.868 -0.362 0.000 0.863 97 T HN -0.033 nan 8.240 nan 0.000 0.436 98 V N 1.504 121.175 119.914 -0.405 0.000 2.490 98 V HA -0.122 3.986 4.120 -0.020 0.000 0.250 98 V C 2.765 178.657 176.094 -0.336 0.000 1.061 98 V CA 1.600 63.688 62.300 -0.354 0.000 1.064 98 V CB -1.076 30.656 31.823 -0.152 0.000 0.670 98 V HN 0.522 nan 8.190 nan 0.000 0.461 99 A N -0.386 122.250 122.820 -0.307 0.000 1.970 99 A HA -0.067 4.241 4.320 -0.020 0.000 0.216 99 A C 2.178 179.548 177.584 -0.358 0.000 1.170 99 A CA 1.445 53.307 52.037 -0.292 0.000 0.645 99 A CB -0.408 18.435 19.000 -0.262 0.000 0.816 99 A HN 0.488 nan 8.150 nan 0.000 0.447 100 L N 0.183 121.154 121.223 -0.421 0.000 2.012 100 L HA -0.096 4.232 4.340 -0.020 0.000 0.210 100 L C -0.768 175.858 176.870 -0.406 0.000 1.073 100 L CA 2.012 56.595 54.840 -0.429 0.000 0.748 100 L CB -0.797 40.985 42.059 -0.461 0.000 0.891 100 L HN 0.194 nan 8.230 nan 0.000 0.431 101 P HA -0.183 nan 4.420 nan 0.000 0.216 101 P C 1.785 179.003 177.300 -0.138 0.000 1.150 101 P CA 1.410 64.321 63.100 -0.315 0.000 0.837 101 P CB -0.101 31.389 31.700 -0.350 0.000 0.786 102 I N -0.814 119.649 120.570 -0.179 0.000 2.315 102 I HA -0.137 4.021 4.170 -0.020 0.000 0.248 102 I C 2.248 178.286 176.117 -0.130 0.000 1.117 102 I CA 1.455 62.682 61.300 -0.122 0.000 1.404 102 I CB -1.250 36.672 38.000 -0.131 0.000 1.071 102 I HN 0.004 nan 8.210 nan 0.000 0.419 103 R N 0.178 120.532 120.500 -0.244 0.000 2.115 103 R HA -0.063 4.265 4.340 -0.020 0.000 0.230 103 R C 2.360 178.611 176.300 -0.081 0.000 1.111 103 R CA 0.766 56.673 56.100 -0.322 0.000 0.976 103 R CB -0.243 29.530 30.300 -0.878 0.000 0.870 103 R HN 0.176 nan 8.270 nan 0.000 0.445 104 V N 1.277 121.156 119.914 -0.058 0.000 2.407 104 V HA -0.271 3.837 4.120 -0.020 0.000 0.248 104 V C 2.273 178.422 176.094 0.091 0.000 1.055 104 V CA 1.714 64.045 62.300 0.052 0.000 1.049 104 V CB -0.338 31.550 31.823 0.107 0.000 0.662 104 V HN 0.338 nan 8.190 nan 0.000 0.455 105 M N -0.392 119.247 119.600 0.064 0.000 2.117 105 M HA -0.218 4.250 4.480 -0.020 0.000 0.262 105 M C 2.320 178.667 176.300 0.078 0.000 1.065 105 M CA 2.028 57.370 55.300 0.070 0.000 1.114 105 M CB -0.509 32.111 32.600 0.032 0.000 1.361 105 M HN 0.204 nan 8.290 nan 0.000 0.408 106 K N 1.386 121.832 120.400 0.076 0.000 2.020 106 K HA -0.123 4.185 4.320 -0.020 0.000 0.212 106 K C 1.581 178.250 176.600 0.115 0.000 1.050 106 K CA 1.712 58.061 56.287 0.103 0.000 0.929 106 K CB -0.656 31.939 32.500 0.158 0.000 0.714 106 K HN 0.317 nan 8.250 nan 0.000 0.443 107 L N 0.366 121.675 121.223 0.143 0.000 2.191 107 L HA -0.112 4.216 4.340 -0.020 0.000 0.212 107 L C 2.182 179.114 176.870 0.103 0.000 1.103 107 L CA 0.844 55.752 54.840 0.114 0.000 0.769 107 L CB -0.378 41.748 42.059 0.111 0.000 0.908 107 L HN 0.208 nan 8.230 nan 0.000 0.438 108 L N -0.643 120.650 121.223 0.117 0.000 2.478 108 L HA 0.026 4.354 4.340 -0.020 0.000 0.223 108 L C 1.559 178.497 176.870 0.113 0.000 1.140 108 L CA 0.867 55.787 54.840 0.134 0.000 0.842 108 L CB -0.250 41.926 42.059 0.195 0.000 0.953 108 L HN 0.513 nan 8.230 nan 0.000 0.452 109 G N -1.051 107.803 108.800 0.090 0.000 2.260 109 G HA2 -0.204 3.744 3.960 -0.020 0.000 0.179 109 G HA3 -0.204 3.744 3.960 -0.020 0.000 0.179 109 G C 0.214 175.147 174.900 0.055 0.000 1.002 109 G CA -0.257 44.884 45.100 0.068 0.000 0.677 109 G HN -0.017 nan 8.290 nan 0.000 0.486 110 V N 2.179 122.128 119.914 0.057 0.000 2.617 110 V HA 0.197 4.305 4.120 -0.020 0.000 0.304 110 V C 1.367 177.476 176.094 0.026 0.000 1.040 110 V CA 0.975 63.297 62.300 0.037 0.000 1.149 110 V CB 1.311 33.153 31.823 0.031 0.000 0.914 110 V HN 0.311 nan 8.190 nan 0.000 0.487 111 K N 4.319 124.727 120.400 0.014 0.000 2.399 111 K HA 0.426 4.734 4.320 -0.020 0.000 0.196 111 K C 0.094 176.692 176.600 -0.003 0.000 1.117 111 K CA 0.540 56.830 56.287 0.006 0.000 0.965 111 K CB 0.974 33.474 32.500 0.001 0.000 0.983 111 K HN 0.504 nan 8.250 nan 0.000 0.531 112 I N 1.956 122.523 120.570 -0.005 0.000 2.533 112 I HA 0.222 4.380 4.170 -0.020 0.000 0.290 112 I C -1.302 174.815 176.117 0.001 0.000 1.056 112 I CA -1.211 60.083 61.300 -0.009 0.000 1.057 112 I CB 2.361 40.344 38.000 -0.029 0.000 1.240 112 I HN -0.164 nan 8.210 nan 0.000 0.423 113 L N 7.607 128.837 121.223 0.011 0.000 2.296 113 L HA 0.591 4.919 4.340 -0.020 0.000 0.286 113 L C -0.849 176.057 176.870 0.060 0.000 1.023 113 L CA 0.009 54.864 54.840 0.024 0.000 0.812 113 L CB 1.173 43.237 42.059 0.008 0.000 1.223 113 L HN 0.516 nan 8.230 nan 0.000 0.421 114 M N 6.207 125.860 119.600 0.088 0.000 2.227 114 M HA 0.585 5.053 4.480 -0.020 0.000 0.335 114 M C -1.118 175.312 176.300 0.218 0.000 1.053 114 M CA -0.776 54.623 55.300 0.165 0.000 0.973 114 M CB 2.061 34.741 32.600 0.133 0.000 1.623 114 M HN 0.460 nan 8.290 nan 0.000 0.434 115 V N 2.979 122.999 119.914 0.177 0.000 2.760 115 V HA 0.802 4.910 4.120 -0.020 0.000 0.309 115 V C -0.811 175.349 176.094 0.111 0.000 1.077 115 V CA -0.237 62.138 62.300 0.124 0.000 0.910 115 V CB 2.335 34.178 31.823 0.033 0.000 1.008 115 V HN 0.977 nan 8.190 nan 0.000 0.424 116 S N 4.608 120.353 115.700 0.076 0.000 2.621 116 S HA 0.891 5.349 4.470 -0.020 0.000 0.302 116 S C -0.656 173.961 174.600 0.029 0.000 1.093 116 S CA -0.398 57.819 58.200 0.029 0.000 1.017 116 S CB 1.917 65.063 63.200 -0.091 0.000 1.077 116 S HN 1.504 nan 8.310 nan 0.000 0.517 117 N N -0.229 118.505 118.700 0.057 0.000 2.934 117 N HA 0.675 5.402 4.740 -0.020 0.000 0.253 117 N C -1.397 174.196 175.510 0.139 0.000 1.466 117 N CA -0.834 52.275 53.050 0.099 0.000 0.858 117 N CB 1.031 39.580 38.487 0.102 0.000 1.459 117 N HN 0.919 nan 8.380 nan 0.000 0.532 118 A N -0.564 122.346 122.820 0.150 0.000 2.312 118 A HA 0.943 5.251 4.320 -0.020 0.000 0.328 118 A C -0.525 177.163 177.584 0.173 0.000 1.158 118 A CA -0.100 52.028 52.037 0.151 0.000 0.821 118 A CB 0.406 19.483 19.000 0.128 0.000 1.170 118 A HN 1.223 nan 8.150 nan 0.000 0.490 119 A N 0.706 123.618 122.820 0.154 0.000 2.606 119 A HA 0.778 5.086 4.320 -0.020 0.000 0.293 119 A C 0.042 177.675 177.584 0.081 0.000 1.082 119 A CA -0.058 52.055 52.037 0.127 0.000 0.685 119 A CB 0.914 20.012 19.000 0.163 0.000 1.284 119 A HN 1.938 nan 8.150 nan 0.000 0.408 120 G N -0.283 108.546 108.800 0.050 0.000 2.444 120 G HA2 0.529 4.477 3.960 -0.020 0.000 0.268 120 G HA3 0.529 4.477 3.960 -0.020 0.000 0.268 120 G C 0.320 175.220 174.900 -0.001 0.000 1.203 120 G CA 0.174 45.291 45.100 0.030 0.000 0.835 120 G HN 1.374 nan 8.290 nan 0.000 0.543 121 G N 0.589 109.382 108.800 -0.011 0.000 2.350 121 G HA2 0.429 4.377 3.960 -0.020 0.000 0.306 121 G HA3 0.429 4.377 3.960 -0.020 0.000 0.306 121 G C 0.745 175.627 174.900 -0.031 0.000 1.094 121 G CA -0.513 44.570 45.100 -0.027 0.000 0.953 121 G HN 0.495 nan 8.290 nan 0.000 0.420 122 L N 2.413 123.617 121.223 -0.031 0.000 2.189 122 L HA 0.123 4.450 4.340 -0.020 0.000 0.199 122 L C 1.583 178.437 176.870 -0.025 0.000 1.074 122 L CA -0.203 54.621 54.840 -0.027 0.000 0.783 122 L CB -0.254 41.789 42.059 -0.027 0.000 0.955 122 L HN 0.443 nan 8.230 nan 0.000 0.460 123 N N 1.509 120.193 118.700 -0.027 0.000 2.294 123 N HA -0.131 4.597 4.740 -0.020 0.000 0.263 123 N C 0.725 176.214 175.510 -0.035 0.000 1.281 123 N CA 0.361 53.396 53.050 -0.026 0.000 0.846 123 N CB 0.727 39.196 38.487 -0.030 0.000 1.061 123 N HN 0.077 nan 8.380 nan 0.000 0.478 124 R N 1.673 122.160 120.500 -0.021 0.000 2.316 124 R HA -0.037 4.290 4.340 -0.020 0.000 0.202 124 R C 1.457 177.744 176.300 -0.022 0.000 1.029 124 R CA 0.619 56.707 56.100 -0.021 0.000 1.018 124 R CB -0.462 29.832 30.300 -0.011 0.000 0.888 124 R HN 0.700 nan 8.270 nan 0.000 0.471 125 S N -0.675 115.011 115.700 -0.024 0.000 2.548 125 S HA 0.149 4.607 4.470 -0.020 0.000 0.215 125 S C 0.963 175.529 174.600 -0.057 0.000 0.976 125 S CA -0.306 57.886 58.200 -0.013 0.000 0.908 125 S CB 0.003 63.217 63.200 0.023 0.000 0.781 125 S HN 0.051 nan 8.310 nan 0.000 0.519 126 L N 1.808 122.962 121.223 -0.114 0.000 2.436 126 L HA 0.433 4.760 4.340 -0.020 0.000 0.265 126 L C 0.169 176.974 176.870 -0.107 0.000 1.168 126 L CA -0.261 54.462 54.840 -0.194 0.000 0.815 126 L CB 0.709 42.652 42.059 -0.194 0.000 1.109 126 L HN 0.146 nan 8.230 nan 0.000 0.462 127 K N 1.991 122.330 120.400 -0.101 0.000 2.328 127 K HA 0.444 4.752 4.320 -0.020 0.000 0.246 127 K C -1.104 175.455 176.600 -0.069 0.000 0.955 127 K CA -1.258 54.993 56.287 -0.061 0.000 0.817 127 K CB 2.204 34.684 32.500 -0.033 0.000 1.208 127 K HN 0.156 nan 8.250 nan 0.000 0.432 128 L N 1.727 122.914 121.223 -0.060 0.000 2.628 128 L HA -0.053 4.275 4.340 -0.020 0.000 0.292 128 L C 1.255 178.072 176.870 -0.089 0.000 1.250 128 L CA 2.355 57.157 54.840 -0.063 0.000 0.892 128 L CB -0.343 41.684 42.059 -0.055 0.000 1.138 128 L HN 1.019 nan 8.230 nan 0.000 0.502 129 G N 2.086 110.823 108.800 -0.105 0.000 2.205 129 G HA2 -0.266 3.682 3.960 -0.020 0.000 0.261 129 G HA3 -0.266 3.682 3.960 -0.020 0.000 0.261 129 G C 0.310 175.017 174.900 -0.321 0.000 0.980 129 G CA 0.221 45.212 45.100 -0.183 0.000 0.632 129 G HN 0.661 nan 8.290 nan 0.000 0.533 130 D N -0.143 120.136 120.400 -0.202 0.000 2.400 130 D HA 0.455 5.083 4.640 -0.020 0.000 0.238 130 D C 0.479 176.708 176.300 -0.118 0.000 1.157 130 D CA 0.299 54.201 54.000 -0.164 0.000 0.889 130 D CB 0.186 40.956 40.800 -0.050 0.000 1.199 130 D HN 0.210 nan 8.370 nan 0.000 0.436 131 F N 0.311 120.381 119.950 0.201 0.000 2.411 131 F HA 0.332 4.847 4.527 -0.020 0.000 0.352 131 F C 0.173 176.151 175.800 0.298 0.000 1.123 131 F CA -0.969 57.193 58.000 0.269 0.000 1.044 131 F CB 1.331 40.536 39.000 0.341 0.000 1.135 131 F HN -0.137 nan 8.300 nan 0.000 0.461 132 V N 5.795 125.965 119.914 0.428 0.000 2.293 132 V HA 0.263 4.371 4.120 -0.020 0.000 0.275 132 V C 0.263 176.503 176.094 0.243 0.000 1.021 132 V CA -0.741 61.742 62.300 0.305 0.000 0.815 132 V CB 0.996 32.928 31.823 0.183 0.000 1.025 132 V HN 0.583 nan 8.190 nan 0.000 0.448 133 I N 5.342 126.070 120.570 0.262 0.000 2.668 133 I HA 0.019 4.177 4.170 -0.020 0.000 0.285 133 I C -0.007 176.102 176.117 -0.014 0.000 1.168 133 I CA -0.114 61.255 61.300 0.115 0.000 1.424 133 I CB 0.630 38.769 38.000 0.230 0.000 1.377 133 I HN 0.374 nan 8.210 nan 0.000 0.560 134 L N 8.252 129.353 121.223 -0.203 0.000 2.410 134 L HA 0.028 4.356 4.340 -0.020 0.000 0.273 134 L C 1.299 177.925 176.870 -0.406 0.000 1.144 134 L CA 0.634 55.231 54.840 -0.405 0.000 0.863 134 L CB 0.272 41.824 42.059 -0.844 0.000 1.140 134 L HN 0.603 nan 8.230 nan 0.000 0.463 135 K N -0.118 120.136 120.400 -0.244 0.000 2.380 135 K HA 0.348 4.656 4.320 -0.020 0.000 0.198 135 K C -0.116 176.473 176.600 -0.019 0.000 1.070 135 K CA -0.190 56.056 56.287 -0.068 0.000 1.040 135 K CB 0.782 33.300 32.500 0.030 0.000 0.903 135 K HN 0.465 nan 8.250 nan 0.000 0.549 136 D N 0.063 120.369 120.400 -0.157 0.000 2.710 136 D HA 0.190 4.818 4.640 -0.020 0.000 0.276 136 D C -1.698 174.624 176.300 0.037 0.000 1.267 136 D CA -0.538 53.472 54.000 0.016 0.000 0.772 136 D CB 1.306 42.130 40.800 0.040 0.000 1.299 136 D HN 0.320 nan 8.370 nan 0.000 0.421 137 H N -0.908 118.279 119.070 0.195 0.000 3.008 137 H HA 0.664 5.208 4.556 -0.020 0.000 0.354 137 H C -1.008 174.438 175.328 0.197 0.000 1.252 137 H CA -0.965 55.208 56.048 0.209 0.000 1.117 137 H CB 1.357 31.286 29.762 0.278 0.000 1.857 137 H HN 0.256 nan 8.280 nan 0.000 0.547 138 I N 2.368 123.222 120.570 0.473 0.000 2.439 138 I HA 0.099 4.257 4.170 -0.020 0.000 0.283 138 I C -1.193 175.150 176.117 0.378 0.000 1.023 138 I CA -0.622 60.900 61.300 0.369 0.000 1.100 138 I CB 1.906 40.025 38.000 0.199 0.000 1.238 138 I HN 0.585 nan 8.210 nan 0.000 0.445 139 Y N 7.216 127.653 120.300 0.228 0.000 2.802 139 Y HA 0.303 4.839 4.550 -0.023 0.000 0.330 139 Y C 0.932 176.877 175.900 0.074 0.000 1.193 139 Y CA -0.663 57.490 58.100 0.089 0.000 1.427 139 Y CB 0.583 39.077 38.460 0.056 0.000 1.357 139 Y HN 0.639 nan 8.280 nan 0.000 0.501 140 L N 5.026 126.331 121.223 0.135 0.000 2.012 140 L HA -0.156 4.172 4.340 -0.020 0.000 0.210 140 L C -0.661 176.141 176.870 -0.114 0.000 1.073 140 L CA 1.116 55.964 54.840 0.012 0.000 0.748 140 L CB -1.708 40.370 42.059 0.031 0.000 0.891 140 L HN 0.479 nan 8.230 nan 0.000 0.431 141 P HA -0.131 nan 4.420 nan 0.000 0.216 141 P C 1.570 178.567 177.300 -0.506 0.000 1.150 141 P CA 1.647 64.592 63.100 -0.258 0.000 0.837 141 P CB -0.178 31.431 31.700 -0.152 0.000 0.786 142 G N -0.066 108.074 108.800 -1.099 0.000 2.402 142 G HA2 -0.199 3.749 3.960 -0.020 0.000 0.216 142 G HA3 -0.199 3.749 3.960 -0.020 0.000 0.216 142 G C 1.482 176.182 174.900 -0.334 0.000 1.162 142 G CA 0.346 44.869 45.100 -0.961 0.000 0.777 142 G HN 0.216 nan 8.290 nan 0.000 0.539 143 L N 0.721 121.816 121.223 -0.213 0.000 2.187 143 L HA -0.025 4.303 4.340 -0.020 0.000 0.213 143 L C 2.608 179.433 176.870 -0.075 0.000 1.100 143 L CA 0.923 55.718 54.840 -0.075 0.000 0.765 143 L CB -0.268 41.776 42.059 -0.024 0.000 0.904 143 L HN 0.356 nan 8.230 nan 0.000 0.437 144 G N -1.524 107.209 108.800 -0.112 0.000 3.434 144 G HA2 0.240 4.188 3.960 -0.020 0.000 0.258 144 G HA3 0.240 4.188 3.960 -0.020 0.000 0.258 144 G C 0.721 175.577 174.900 -0.073 0.000 1.128 144 G CA -0.323 44.731 45.100 -0.077 0.000 0.792 144 G HN 0.199 nan 8.290 nan 0.000 0.539 145 L N -0.326 120.848 121.223 -0.082 0.000 4.613 145 L HA -0.127 4.201 4.340 -0.020 0.000 0.409 145 L C 0.109 176.938 176.870 -0.068 0.000 1.100 145 L CA 0.278 55.082 54.840 -0.059 0.000 1.029 145 L CB -1.830 40.209 42.059 -0.034 0.000 2.137 145 L HN 0.316 nan 8.230 nan 0.000 0.713 146 N N -0.000 118.633 118.700 -0.110 0.000 2.401 146 N HA 0.159 4.887 4.740 -0.020 0.000 0.264 146 N C 0.320 175.759 175.510 -0.119 0.000 1.238 146 N CA -0.140 52.855 53.050 -0.092 0.000 0.889 146 N CB 0.142 38.585 38.487 -0.073 0.000 1.196 146 N HN 0.380 nan 8.380 nan 0.000 0.511 147 N N 1.545 120.163 118.700 -0.137 0.000 2.458 147 N HA -0.019 4.709 4.740 -0.020 0.000 0.258 147 N C 1.306 176.847 175.510 0.052 0.000 1.219 147 N CA -0.001 53.013 53.050 -0.060 0.000 0.902 147 N CB 0.996 39.475 38.487 -0.014 0.000 1.076 147 N HN 0.213 nan 8.380 nan 0.000 0.455 148 I N 3.758 124.424 120.570 0.160 0.000 2.530 148 I HA -0.222 3.936 4.170 -0.020 0.000 0.257 148 I C 1.360 177.461 176.117 -0.027 0.000 1.179 148 I CA 1.116 62.450 61.300 0.056 0.000 1.440 148 I CB 0.234 38.261 38.000 0.045 0.000 1.087 148 I HN 0.593 nan 8.210 nan 0.000 0.440 149 L N 0.144 121.352 121.223 -0.025 0.000 2.592 149 L HA 0.118 4.446 4.340 -0.020 0.000 0.227 149 L C 0.641 177.466 176.870 -0.075 0.000 1.127 149 L CA -0.388 54.391 54.840 -0.102 0.000 0.884 149 L CB 0.131 42.109 42.059 -0.136 0.000 1.065 149 L HN -0.079 nan 8.230 nan 0.000 0.457 150 V N 1.081 120.972 119.914 -0.039 0.000 2.694 150 V HA 0.393 4.501 4.120 -0.020 0.000 0.306 150 V C 0.846 176.914 176.094 -0.043 0.000 1.054 150 V CA 0.846 63.126 62.300 -0.033 0.000 1.161 150 V CB 0.149 31.958 31.823 -0.024 0.000 0.916 150 V HN 0.552 nan 8.190 nan 0.000 0.490 151 G N 6.010 114.786 108.800 -0.040 0.000 2.408 151 G HA2 0.003 3.951 3.960 -0.020 0.000 0.682 151 G HA3 0.003 3.951 3.960 -0.020 0.000 0.682 151 G C -3.057 171.815 174.900 -0.047 0.000 1.303 151 G CA -0.964 44.112 45.100 -0.039 0.000 0.966 151 G HN 0.676 nan 8.290 nan 0.000 0.560 152 P HA 0.249 nan 4.420 nan 0.000 0.264 152 P C 0.021 177.295 177.300 -0.042 0.000 1.183 152 P CA -0.107 62.971 63.100 -0.037 0.000 0.763 152 P CB 0.397 32.083 31.700 -0.023 0.000 0.807 153 N N 2.474 121.145 118.700 -0.048 0.000 2.520 153 N HA 0.002 4.729 4.740 -0.020 0.000 0.273 153 N C -0.338 175.191 175.510 0.032 0.000 1.155 153 N CA -0.042 52.992 53.050 -0.026 0.000 0.967 153 N CB 0.266 38.726 38.487 -0.045 0.000 1.092 153 N HN 0.167 nan 8.380 nan 0.000 0.457 154 Q N 2.704 122.563 119.800 0.098 0.000 2.441 154 Q HA 0.073 4.401 4.340 -0.020 0.000 0.234 154 Q C 0.259 176.370 176.000 0.185 0.000 1.078 154 Q CA -0.190 55.712 55.803 0.164 0.000 0.907 154 Q CB 0.893 29.795 28.738 0.273 0.000 1.269 154 Q HN 0.678 nan 8.270 nan 0.000 0.502 155 E N 1.500 121.743 120.200 0.071 0.000 2.204 155 E HA -0.145 4.193 4.350 -0.020 0.000 0.195 155 E C 1.445 178.020 176.600 -0.041 0.000 0.990 155 E CA 0.955 57.367 56.400 0.020 0.000 0.821 155 E CB 0.162 29.854 29.700 -0.012 0.000 0.750 155 E HN 0.615 nan 8.360 nan 0.000 0.477 156 A N 0.117 122.876 122.820 -0.102 0.000 2.024 156 A HA -0.142 4.166 4.320 -0.020 0.000 0.220 156 A C 1.714 179.034 177.584 -0.440 0.000 1.164 156 A CA 1.102 52.957 52.037 -0.303 0.000 0.643 156 A CB -0.466 18.265 19.000 -0.448 0.000 0.806 156 A HN 0.151 nan 8.150 nan 0.000 0.451 157 F N -1.480 118.456 119.950 -0.024 0.000 2.559 157 F HA 0.427 4.939 4.527 -0.025 0.000 0.286 157 F C 1.407 177.057 175.800 -0.251 0.000 1.108 157 F CA 0.671 58.640 58.000 -0.053 0.000 1.436 157 F CB 0.235 39.269 39.000 0.057 0.000 1.130 157 F HN 0.365 nan 8.300 nan 0.000 0.584 158 G N -1.165 107.515 108.800 -0.199 0.000 2.441 158 G HA2 0.348 4.296 3.960 -0.020 0.000 0.294 158 G HA3 0.348 4.296 3.960 -0.020 0.000 0.294 158 G C -1.331 173.413 174.900 -0.260 0.000 1.393 158 G CA -0.623 44.100 45.100 -0.629 0.000 0.796 158 G HN -0.155 nan 8.290 nan 0.000 0.494 159 T N -1.243 113.202 114.554 -0.182 0.000 2.816 159 T HA 0.372 4.710 4.350 -0.020 0.000 0.282 159 T C 1.774 176.513 174.700 0.064 0.000 0.993 159 T CA 0.083 62.176 62.100 -0.011 0.000 0.994 159 T CB 1.174 70.046 68.868 0.008 0.000 1.025 159 T HN 0.676 nan 8.240 nan 0.000 0.529 160 R N 0.966 121.408 120.500 -0.096 0.000 2.075 160 R HA 0.092 4.420 4.340 -0.020 0.000 0.232 160 R C -0.116 175.886 176.300 -0.496 0.000 1.126 160 R CA 1.627 57.498 56.100 -0.382 0.000 0.963 160 R CB -0.243 29.645 30.300 -0.686 0.000 0.858 160 R HN 0.534 nan 8.270 nan 0.000 0.435 161 F N 2.024 122.024 119.950 0.083 0.000 2.453 161 F HA 0.443 4.961 4.527 -0.014 0.000 0.358 161 F C -2.075 173.771 175.800 0.077 0.000 1.129 161 F CA -2.997 55.046 58.000 0.071 0.000 1.200 161 F CB 0.959 39.988 39.000 0.048 0.000 1.431 161 F HN -0.039 nan 8.300 nan 0.000 0.503 162 P HA 0.423 nan 4.420 nan 0.000 0.275 162 P C -0.439 176.948 177.300 0.146 0.000 1.227 162 P CA -0.346 62.860 63.100 0.176 0.000 0.781 162 P CB 1.166 32.988 31.700 0.204 0.000 0.906 163 A N 2.527 125.408 122.820 0.102 0.000 2.293 163 A HA 0.491 4.799 4.320 -0.020 0.000 0.302 163 A C 0.204 177.818 177.584 0.051 0.000 1.119 163 A CA -0.593 51.488 52.037 0.073 0.000 0.823 163 A CB 0.169 19.200 19.000 0.051 0.000 1.097 163 A HN 0.606 nan 8.150 nan 0.000 0.491 164 L N 2.189 123.433 121.223 0.035 0.000 3.154 164 L HA 0.129 4.457 4.340 -0.020 0.000 0.266 164 L C 1.839 178.696 176.870 -0.022 0.000 1.300 164 L CA 0.091 54.929 54.840 -0.003 0.000 1.028 164 L CB 0.152 42.206 42.059 -0.008 0.000 1.412 164 L HN 0.909 nan 8.230 nan 0.000 0.564 165 S N 1.561 117.260 115.700 -0.003 0.000 2.378 165 S HA -0.216 4.242 4.470 -0.020 0.000 0.221 165 S C 1.296 175.897 174.600 0.000 0.000 1.037 165 S CA 2.021 60.223 58.200 0.003 0.000 1.069 165 S CB -0.014 63.191 63.200 0.009 0.000 1.006 165 S HN 0.603 nan 8.310 nan 0.000 0.423 166 N N 0.273 118.969 118.700 -0.007 0.000 2.761 166 N HA 0.513 5.241 4.740 -0.020 0.000 0.317 166 N C 0.516 176.004 175.510 -0.037 0.000 1.546 166 N CA 0.506 53.557 53.050 0.002 0.000 1.015 166 N CB 0.347 38.839 38.487 0.009 0.000 1.343 166 N HN 0.353 nan 8.380 nan 0.000 0.504 167 A N 0.056 122.820 122.820 -0.094 0.000 1.917 167 A HA -0.147 4.161 4.320 -0.020 0.000 0.219 167 A C 0.129 177.445 177.584 -0.446 0.000 1.182 167 A CA 1.225 53.094 52.037 -0.281 0.000 0.633 167 A CB -0.591 18.176 19.000 -0.388 0.000 0.819 167 A HN 0.491 nan 8.150 nan 0.000 0.448 168 Y N 1.006 121.307 120.300 0.002 0.000 2.804 168 Y HA 0.228 4.766 4.550 -0.020 0.000 0.330 168 Y C 0.218 176.142 175.900 0.040 0.000 1.092 168 Y CA -1.306 56.806 58.100 0.019 0.000 1.315 168 Y CB 0.115 38.582 38.460 0.011 0.000 1.188 168 Y HN 0.279 nan 8.280 nan 0.000 0.512 169 D N 4.004 124.467 120.400 0.104 0.000 2.793 169 D HA -0.136 4.492 4.640 -0.020 0.000 0.230 169 D C 1.281 177.639 176.300 0.097 0.000 1.139 169 D CA 0.301 54.346 54.000 0.074 0.000 0.838 169 D CB 0.824 41.649 40.800 0.042 0.000 1.149 169 D HN 0.772 nan 8.370 nan 0.000 0.526 170 R N 3.358 123.902 120.500 0.074 0.000 2.120 170 R HA -0.164 4.164 4.340 -0.020 0.000 0.234 170 R C 0.916 177.245 176.300 0.049 0.000 1.123 170 R CA 1.019 57.161 56.100 0.071 0.000 0.975 170 R CB -0.076 30.256 30.300 0.054 0.000 0.866 170 R HN 0.331 nan 8.270 nan 0.000 0.446 171 D N 1.374 121.789 120.400 0.025 0.000 2.117 171 D HA -0.067 4.561 4.640 -0.020 0.000 0.198 171 D C 2.168 178.451 176.300 -0.027 0.000 0.982 171 D CA 1.072 55.071 54.000 -0.001 0.000 0.828 171 D CB -0.104 40.689 40.800 -0.013 0.000 0.967 171 D HN 0.256 nan 8.370 nan 0.000 0.464 172 L N 0.457 121.662 121.223 -0.030 0.000 2.083 172 L HA -0.113 4.215 4.340 -0.020 0.000 0.209 172 L C 2.593 179.403 176.870 -0.100 0.000 1.083 172 L CA 0.992 55.763 54.840 -0.117 0.000 0.752 172 L CB -0.280 41.723 42.059 -0.094 0.000 0.899 172 L HN -0.055 nan 8.230 nan 0.000 0.433 173 R N 0.200 120.745 120.500 0.075 0.000 2.073 173 R HA -0.179 4.149 4.340 -0.020 0.000 0.234 173 R C 2.366 178.718 176.300 0.087 0.000 1.134 173 R CA 1.313 57.506 56.100 0.155 0.000 0.952 173 R CB -0.266 30.143 30.300 0.183 0.000 0.850 173 R HN 0.256 nan 8.270 nan 0.000 0.433 174 K N 0.911 121.338 120.400 0.045 0.000 2.057 174 K HA -0.178 4.130 4.320 -0.020 0.000 0.207 174 K C 2.087 178.690 176.600 0.004 0.000 1.049 174 K CA 1.208 57.513 56.287 0.030 0.000 0.931 174 K CB -0.121 32.389 32.500 0.016 0.000 0.714 174 K HN 0.032 nan 8.250 nan 0.000 0.440 175 L N 1.122 122.319 121.223 -0.043 0.000 2.017 175 L HA -0.104 4.224 4.340 -0.020 0.000 0.208 175 L C 2.234 179.066 176.870 -0.063 0.000 1.073 175 L CA 2.218 57.012 54.840 -0.077 0.000 0.745 175 L CB -0.875 41.099 42.059 -0.141 0.000 0.894 175 L HN 0.214 nan 8.230 nan 0.000 0.432 176 A N -1.103 121.648 122.820 -0.116 0.000 1.933 176 A HA -0.140 4.168 4.320 -0.020 0.000 0.218 176 A C 2.274 180.056 177.584 0.329 0.000 1.175 176 A CA 1.952 53.986 52.037 -0.006 0.000 0.628 176 A CB -1.123 17.733 19.000 -0.239 0.000 0.814 176 A HN 0.340 nan 8.150 nan 0.000 0.444 177 V N -0.102 119.939 119.914 0.213 0.000 2.343 177 V HA -0.326 3.782 4.120 -0.020 0.000 0.247 177 V C 2.641 178.763 176.094 0.045 0.000 1.051 177 V CA 2.294 64.686 62.300 0.153 0.000 1.036 177 V CB -0.905 30.979 31.823 0.101 0.000 0.654 177 V HN 0.657 nan 8.190 nan 0.000 0.451 178 Q N -0.565 119.253 119.800 0.029 0.000 2.084 178 Q HA -0.171 4.157 4.340 -0.020 0.000 0.202 178 Q C 2.332 178.314 176.000 -0.029 0.000 0.978 178 Q CA 1.891 57.687 55.803 -0.012 0.000 0.844 178 Q CB -0.341 28.390 28.738 -0.012 0.000 0.898 178 Q HN 0.553 nan 8.270 nan 0.000 0.426 179 V N 1.003 120.932 119.914 0.026 0.000 2.295 179 V HA -0.288 3.820 4.120 -0.020 0.000 0.246 179 V C 2.302 178.316 176.094 -0.134 0.000 1.049 179 V CA 1.786 64.110 62.300 0.039 0.000 1.024 179 V CB -1.110 30.819 31.823 0.177 0.000 0.648 179 V HN 0.413 nan 8.190 nan 0.000 0.447 180 A N -0.289 122.368 122.820 -0.271 0.000 1.892 180 A HA -0.246 4.062 4.320 -0.020 0.000 0.218 180 A C 2.217 179.310 177.584 -0.818 0.000 1.188 180 A CA 1.909 53.272 52.037 -1.123 0.000 0.631 180 A CB -0.474 17.931 19.000 -0.991 0.000 0.822 180 A HN 0.556 nan 8.150 nan 0.000 0.447 181 E N -0.052 119.919 120.200 -0.381 0.000 2.051 181 E HA -0.219 4.119 4.350 -0.020 0.000 0.192 181 E C 2.020 178.506 176.600 -0.189 0.000 0.991 181 E CA 1.537 57.794 56.400 -0.240 0.000 0.799 181 E CB -0.428 29.193 29.700 -0.131 0.000 0.748 181 E HN 0.986 nan 8.360 nan 0.000 0.449 182 E N 0.346 120.454 120.200 -0.153 0.000 2.358 182 E HA -0.083 4.255 4.350 -0.020 0.000 0.195 182 E C 0.709 177.265 176.600 -0.073 0.000 1.010 182 E CA 0.630 56.978 56.400 -0.086 0.000 0.856 182 E CB -0.218 29.452 29.700 -0.049 0.000 0.795 182 E HN 0.120 nan 8.360 nan 0.000 0.504 183 N N 0.130 118.752 118.700 -0.130 0.000 2.235 183 N HA 0.173 4.901 4.740 -0.020 0.000 0.209 183 N C 0.339 175.857 175.510 0.014 0.000 1.122 183 N CA 0.468 53.503 53.050 -0.025 0.000 0.845 183 N CB 1.352 39.885 38.487 0.077 0.000 1.004 183 N HN 0.324 nan 8.380 nan 0.000 0.499 184 G N 1.044 109.793 108.800 -0.086 0.000 2.147 184 G HA2 -0.280 3.668 3.960 -0.020 0.000 0.244 184 G HA3 -0.280 3.668 3.960 -0.020 0.000 0.244 184 G C 0.200 175.141 174.900 0.070 0.000 1.005 184 G CA 0.532 45.627 45.100 -0.008 0.000 0.713 184 G HN 0.506 nan 8.290 nan 0.000 0.515 185 F N -1.805 118.106 119.950 -0.066 0.000 2.814 185 F HA 0.570 5.085 4.527 -0.020 0.000 0.326 185 F C 1.384 177.118 175.800 -0.110 0.000 1.159 185 F CA -0.171 57.779 58.000 -0.083 0.000 1.234 185 F CB -0.142 38.812 39.000 -0.077 0.000 1.016 185 F HN 0.080 nan 8.300 nan 0.000 0.510 186 G N 1.979 110.616 108.800 -0.271 0.000 2.499 186 G HA2 -0.348 3.600 3.960 -0.020 0.000 0.221 186 G HA3 -0.348 3.600 3.960 -0.020 0.000 0.221 186 G C 1.452 176.288 174.900 -0.108 0.000 1.109 186 G CA 1.196 46.165 45.100 -0.218 0.000 0.749 186 G HN 0.572 nan 8.290 nan 0.000 0.568 187 N N 0.695 119.364 118.700 -0.052 0.000 2.457 187 N HA 0.001 4.728 4.740 -0.020 0.000 0.180 187 N C 1.860 177.353 175.510 -0.028 0.000 1.050 187 N CA 0.399 53.421 53.050 -0.048 0.000 0.906 187 N CB -0.302 38.175 38.487 -0.017 0.000 0.968 187 N HN 0.383 nan 8.380 nan 0.000 0.445 188 L N 0.462 121.707 121.223 0.037 0.000 2.509 188 L HA 0.214 4.542 4.340 -0.020 0.000 0.222 188 L C 0.211 177.180 176.870 0.166 0.000 1.123 188 L CA 0.044 54.923 54.840 0.065 0.000 0.856 188 L CB 0.263 42.322 42.059 0.000 0.000 0.985 188 L HN -0.086 nan 8.230 nan 0.000 0.456 189 V N 0.594 120.558 119.914 0.083 0.000 2.370 189 V HA 0.293 4.401 4.120 -0.020 0.000 0.279 189 V C -0.087 176.008 176.094 0.002 0.000 1.029 189 V CA -0.542 61.865 62.300 0.180 0.000 0.870 189 V CB 1.004 32.896 31.823 0.114 0.000 0.984 189 V HN 0.176 nan 8.190 nan 0.000 0.451 190 H N 3.464 122.647 119.070 0.189 0.000 2.812 190 H HA 0.625 5.169 4.556 -0.020 0.000 0.355 190 H C -1.063 174.361 175.328 0.161 0.000 1.207 190 H CA -0.936 55.196 56.048 0.141 0.000 1.217 190 H CB 2.431 32.258 29.762 0.107 0.000 1.874 190 H HN 0.547 nan 8.280 nan 0.000 0.581 191 Q N 0.175 120.125 119.800 0.249 0.000 2.375 191 Q HA 0.597 4.925 4.340 -0.020 0.000 0.271 191 Q C -0.566 175.511 176.000 0.128 0.000 1.074 191 Q CA -1.030 54.875 55.803 0.169 0.000 0.808 191 Q CB 3.348 32.165 28.738 0.132 0.000 1.327 191 Q HN 0.882 nan 8.270 nan 0.000 0.441 192 G N 0.028 108.877 108.800 0.082 0.000 2.548 192 G HA2 0.466 4.414 3.960 -0.020 0.000 0.301 192 G HA3 0.466 4.414 3.960 -0.020 0.000 0.301 192 G C -1.589 173.331 174.900 0.034 0.000 1.349 192 G CA -0.527 44.610 45.100 0.062 0.000 0.792 192 G HN 0.331 nan 8.290 nan 0.000 0.481 193 V N 0.656 120.600 119.914 0.049 0.000 2.407 193 V HA 0.453 4.561 4.120 -0.020 0.000 0.278 193 V C -0.813 175.347 176.094 0.111 0.000 1.037 193 V CA -0.562 61.778 62.300 0.067 0.000 0.900 193 V CB 1.074 32.937 31.823 0.067 0.000 0.983 193 V HN 0.654 nan 8.190 nan 0.000 0.459 194 Y N 4.985 125.287 120.300 0.003 0.000 2.328 194 Y HA 0.656 5.194 4.550 -0.021 0.000 0.337 194 Y C -0.333 175.616 175.900 0.080 0.000 1.008 194 Y CA -0.656 57.459 58.100 0.025 0.000 1.129 194 Y CB 1.733 40.186 38.460 -0.013 0.000 1.185 194 Y HN 0.456 nan 8.280 nan 0.000 0.476 195 V N 8.829 128.611 119.914 -0.220 0.000 2.513 195 V HA 0.434 4.542 4.120 -0.020 0.000 0.299 195 V C -0.618 175.315 176.094 -0.269 0.000 1.035 195 V CA -0.928 61.316 62.300 -0.094 0.000 0.889 195 V CB 1.439 33.233 31.823 -0.048 0.000 0.988 195 V HN 0.956 nan 8.190 nan 0.000 0.440 196 M N 6.481 126.108 119.600 0.044 0.000 2.108 196 M HA 0.445 4.913 4.480 -0.020 0.000 0.354 196 M C -0.509 175.827 176.300 0.061 0.000 1.229 196 M CA -0.211 55.151 55.300 0.104 0.000 1.081 196 M CB 0.636 33.411 32.600 0.291 0.000 1.606 196 M HN 0.812 nan 8.290 nan 0.000 0.467 197 N N 3.626 122.332 118.700 0.010 0.000 2.426 197 N HA 0.346 5.074 4.740 -0.020 0.000 0.275 197 N C 0.882 176.420 175.510 0.047 0.000 1.019 197 N CA 0.093 53.149 53.050 0.010 0.000 0.941 197 N CB 1.631 40.097 38.487 -0.035 0.000 1.123 197 N HN 0.830 nan 8.380 nan 0.000 0.486 198 G N 2.215 111.049 108.800 0.057 0.000 2.475 198 G HA2 0.138 4.086 3.960 -0.020 0.000 0.220 198 G HA3 0.138 4.086 3.960 -0.020 0.000 0.220 198 G C 0.785 175.751 174.900 0.110 0.000 1.125 198 G CA 0.724 45.878 45.100 0.090 0.000 0.755 198 G HN 1.167 nan 8.290 nan 0.000 0.565 199 G N -0.580 108.233 108.800 0.022 0.000 2.760 199 G HA2 -0.004 3.944 3.960 -0.020 0.000 0.246 199 G HA3 -0.004 3.944 3.960 -0.020 0.000 0.246 199 G C -1.457 173.410 174.900 -0.055 0.000 1.359 199 G CA -0.003 45.054 45.100 -0.071 0.000 0.861 199 G HN 0.344 nan 8.290 nan 0.000 0.541 200 P HA 0.314 nan 4.420 nan 0.000 0.261 200 P C 0.525 177.573 177.300 -0.421 0.000 1.268 200 P CA 0.004 62.825 63.100 -0.465 0.000 0.833 200 P CB 0.113 31.502 31.700 -0.517 0.000 1.231 201 C N 0.414 119.562 119.300 -0.253 0.000 2.601 201 C HA 0.235 4.683 4.460 -0.020 0.000 0.409 201 C C 0.901 175.753 174.990 -0.230 0.000 1.293 201 C CA -0.500 58.401 59.018 -0.195 0.000 2.101 201 C CB -1.107 26.586 27.740 -0.078 0.000 2.639 201 C HN 0.222 nan 8.230 nan 0.000 0.592 202 Y N 0.838 121.086 120.300 -0.087 0.000 2.511 202 Y HA 0.165 4.704 4.550 -0.018 0.000 0.347 202 Y C 1.034 176.903 175.900 -0.052 0.000 1.257 202 Y CA 0.263 58.323 58.100 -0.065 0.000 1.469 202 Y CB 0.402 38.831 38.460 -0.051 0.000 1.353 202 Y HN 0.603 nan 8.280 nan 0.000 0.617 203 E N 0.429 120.704 120.200 0.126 0.000 2.373 203 E HA 0.119 4.457 4.350 -0.020 0.000 0.267 203 E C 0.003 176.632 176.600 0.048 0.000 1.032 203 E CA -0.288 56.144 56.400 0.053 0.000 0.889 203 E CB 0.322 30.040 29.700 0.031 0.000 0.984 203 E HN 0.537 nan 8.360 nan 0.000 0.425 204 T N -0.024 114.544 114.554 0.024 0.000 2.813 204 T HA 0.146 4.484 4.350 -0.020 0.000 0.297 204 T C -1.757 172.947 174.700 0.006 0.000 1.036 204 T CA -1.541 60.567 62.100 0.013 0.000 1.044 204 T CB 0.799 69.671 68.868 0.006 0.000 0.993 204 T HN 0.139 nan 8.240 nan 0.000 0.535 205 P HA -0.060 nan 4.420 nan 0.000 0.216 205 P C 1.649 178.946 177.300 -0.004 0.000 1.150 205 P CA 1.577 64.674 63.100 -0.005 0.000 0.837 205 P CB -0.324 31.371 31.700 -0.008 0.000 0.786 206 A N 0.014 122.832 122.820 -0.003 0.000 1.902 206 A HA -0.232 4.075 4.320 -0.020 0.000 0.217 206 A C 2.141 179.724 177.584 -0.002 0.000 1.181 206 A CA 1.687 53.722 52.037 -0.002 0.000 0.623 206 A CB -1.221 17.778 19.000 -0.002 0.000 0.818 206 A HN 0.186 nan 8.150 nan 0.000 0.443 207 E N -0.694 119.505 120.200 -0.001 0.000 2.085 207 E HA -0.210 4.128 4.350 -0.020 0.000 0.194 207 E C 2.099 178.697 176.600 -0.004 0.000 0.994 207 E CA 1.384 57.783 56.400 -0.002 0.000 0.801 207 E CB -0.461 29.239 29.700 -0.001 0.000 0.743 207 E HN 0.682 nan 8.360 nan 0.000 0.453 208 C N 0.558 119.856 119.300 -0.003 0.000 2.413 208 C HA -0.134 4.314 4.460 -0.020 0.000 0.276 208 C C 2.912 177.897 174.990 -0.007 0.000 1.236 208 C CA 1.252 60.266 59.018 -0.007 0.000 1.735 208 C CB -1.023 26.713 27.740 -0.006 0.000 2.031 208 C HN 0.521 nan 8.230 nan 0.000 0.474 209 T N 1.049 115.600 114.554 -0.006 0.000 2.684 209 T HA -0.277 4.060 4.350 -0.020 0.000 0.267 209 T C 1.794 176.492 174.700 -0.002 0.000 1.036 209 T CA 1.973 64.071 62.100 -0.004 0.000 1.148 209 T CB -0.398 68.468 68.868 -0.004 0.000 0.863 209 T HN 0.659 nan 8.240 nan 0.000 0.436 210 M N 0.652 120.251 119.600 -0.002 0.000 2.086 210 M HA -0.061 4.406 4.480 -0.020 0.000 0.261 210 M C 2.042 178.343 176.300 0.001 0.000 1.067 210 M CA 1.723 57.023 55.300 0.001 0.000 1.116 210 M CB -0.362 32.238 32.600 0.001 0.000 1.348 210 M HN 0.203 nan 8.290 nan 0.000 0.407 211 L N 0.351 121.573 121.223 -0.002 0.000 2.042 211 L HA -0.225 4.103 4.340 -0.020 0.000 0.210 211 L C 2.595 179.464 176.870 -0.002 0.000 1.076 211 L CA 0.859 55.697 54.840 -0.004 0.000 0.749 211 L CB -0.933 41.116 42.059 -0.015 0.000 0.893 211 L HN 0.424 nan 8.230 nan 0.000 0.432 212 L N 0.354 121.574 121.223 -0.004 0.000 2.017 212 L HA -0.205 4.123 4.340 -0.020 0.000 0.208 212 L C 2.195 179.068 176.870 0.004 0.000 1.073 212 L CA 1.843 56.682 54.840 -0.002 0.000 0.745 212 L CB -0.729 41.327 42.059 -0.005 0.000 0.894 212 L HN 0.240 nan 8.230 nan 0.000 0.432 213 N N -0.687 118.015 118.700 0.004 0.000 2.443 213 N HA -0.149 4.579 4.740 -0.020 0.000 0.184 213 N C 1.701 177.218 175.510 0.011 0.000 1.037 213 N CA 1.333 54.388 53.050 0.007 0.000 0.896 213 N CB -0.322 38.169 38.487 0.006 0.000 0.959 213 N HN 0.475 nan 8.380 nan 0.000 0.442 214 M N -0.848 118.760 119.600 0.013 0.000 2.557 214 M HA 0.049 4.517 4.480 -0.020 0.000 0.259 214 M C 0.808 177.122 176.300 0.024 0.000 1.086 214 M CA 0.598 55.910 55.300 0.019 0.000 1.096 214 M CB 0.196 32.809 32.600 0.022 0.000 1.424 214 M HN 0.273 nan 8.290 nan 0.000 0.488 215 G N 0.039 108.851 108.800 0.020 0.000 2.134 215 G HA2 -0.192 3.756 3.960 -0.020 0.000 0.209 215 G HA3 -0.192 3.756 3.960 -0.020 0.000 0.209 215 G C -0.138 174.778 174.900 0.027 0.000 0.993 215 G CA -0.443 44.671 45.100 0.025 0.000 0.669 215 G HN 0.456 nan 8.290 nan 0.000 0.519 216 C N 0.788 120.099 119.300 0.019 0.000 2.463 216 C HA 0.563 5.011 4.460 -0.020 0.000 0.380 216 C C 1.406 176.398 174.990 0.004 0.000 1.264 216 C CA -0.257 58.769 59.018 0.013 0.000 2.161 216 C CB 1.086 28.823 27.740 -0.005 0.000 2.515 216 C HN 0.476 nan 8.230 nan 0.000 0.565 217 D N 0.241 120.646 120.400 0.009 0.000 2.338 217 D HA 0.081 4.709 4.640 -0.020 0.000 0.224 217 D C 0.487 176.780 176.300 -0.013 0.000 0.967 217 D CA 1.189 55.191 54.000 0.004 0.000 0.896 217 D CB 0.565 41.379 40.800 0.024 0.000 1.028 217 D HN 0.551 nan 8.370 nan 0.000 0.493 218 V N -1.492 118.408 119.914 -0.022 0.000 3.130 218 V HA 0.738 4.846 4.120 -0.020 0.000 0.310 218 V C -0.680 175.290 176.094 -0.208 0.000 1.158 218 V CA -0.973 61.294 62.300 -0.055 0.000 1.029 218 V CB 2.630 34.471 31.823 0.031 0.000 1.057 218 V HN -0.167 nan 8.190 nan 0.000 0.436 219 V N 1.316 121.087 119.914 -0.238 0.000 2.760 219 V HA 1.024 5.132 4.120 -0.020 0.000 0.309 219 V C 0.134 176.033 176.094 -0.325 0.000 1.077 219 V CA 0.824 62.902 62.300 -0.370 0.000 0.910 219 V CB 1.465 33.181 31.823 -0.179 0.000 1.008 219 V HN 1.733 nan 8.190 nan 0.000 0.424 220 G N 4.344 112.864 108.800 -0.466 0.000 2.870 220 G HA2 0.538 4.486 3.960 -0.020 0.000 0.299 220 G HA3 0.538 4.486 3.960 -0.020 0.000 0.299 220 G C -0.619 174.289 174.900 0.013 0.000 1.324 220 G CA -0.498 44.548 45.100 -0.090 0.000 0.808 220 G HN 0.671 nan 8.290 nan 0.000 0.535 221 M N 0.825 120.495 119.600 0.117 0.000 2.416 221 M HA 0.296 4.764 4.480 -0.020 0.000 0.337 221 M C 0.461 176.873 176.300 0.186 0.000 1.074 221 M CA -0.169 55.205 55.300 0.123 0.000 0.968 221 M CB 1.021 33.658 32.600 0.062 0.000 1.472 221 M HN 0.559 nan 8.290 nan 0.000 0.539 222 S N -2.437 113.412 115.700 0.248 0.000 2.840 222 S HA 0.731 5.189 4.470 -0.020 0.000 0.307 222 S C 0.515 175.186 174.600 0.118 0.000 1.180 222 S CA 0.241 58.571 58.200 0.215 0.000 0.846 222 S CB 2.123 65.463 63.200 0.233 0.000 1.233 222 S HN 0.213 nan 8.310 nan 0.000 0.548 223 T N 0.804 115.385 114.554 0.045 0.000 13.126 223 T HA -0.232 4.106 4.350 -0.020 0.000 0.416 223 T C 1.303 175.906 174.700 -0.162 0.000 1.468 223 T CA 1.388 63.435 62.100 -0.087 0.000 2.402 223 T CB -2.228 66.493 68.868 -0.246 0.000 2.777 223 T HN 0.722 nan 8.240 nan 0.000 0.620 224 I N 2.422 122.849 120.570 -0.238 0.000 2.145 224 I HA -0.179 3.979 4.170 -0.020 0.000 0.244 224 I C -0.659 175.158 176.117 -0.501 0.000 1.075 224 I CA 2.350 63.369 61.300 -0.469 0.000 1.332 224 I CB -1.514 36.047 38.000 -0.731 0.000 1.033 224 I HN 0.374 nan 8.210 nan 0.000 0.410 225 P HA -0.151 nan 4.420 nan 0.000 0.215 225 P C 1.348 178.549 177.300 -0.164 0.000 1.153 225 P CA 1.441 64.407 63.100 -0.223 0.000 0.853 225 P CB 0.028 31.700 31.700 -0.048 0.000 0.788 226 E N -0.702 119.422 120.200 -0.126 0.000 2.077 226 E HA -0.123 4.215 4.350 -0.020 0.000 0.193 226 E C 2.033 178.567 176.600 -0.110 0.000 0.989 226 E CA 0.987 57.325 56.400 -0.104 0.000 0.800 226 E CB -1.234 28.425 29.700 -0.069 0.000 0.746 226 E HN -0.015 nan 8.360 nan 0.000 0.452 227 V N 0.313 120.148 119.914 -0.132 0.000 2.343 227 V HA -0.250 3.857 4.120 -0.020 0.000 0.247 227 V C 2.221 178.242 176.094 -0.122 0.000 1.051 227 V CA 1.425 63.645 62.300 -0.133 0.000 1.036 227 V CB -0.437 31.303 31.823 -0.137 0.000 0.654 227 V HN 0.151 nan 8.190 nan 0.000 0.451 228 V N -0.114 119.714 119.914 -0.144 0.000 2.287 228 V HA -0.254 3.854 4.120 -0.020 0.000 0.248 228 V C 2.300 178.371 176.094 -0.038 0.000 1.053 228 V CA 1.870 64.121 62.300 -0.082 0.000 1.027 228 V CB -0.514 31.238 31.823 -0.118 0.000 0.646 228 V HN 0.396 nan 8.190 nan 0.000 0.447 229 I N 0.372 120.898 120.570 -0.074 0.000 2.315 229 I HA -0.186 3.972 4.170 -0.020 0.000 0.248 229 I C 2.677 178.792 176.117 -0.003 0.000 1.117 229 I CA 1.826 63.092 61.300 -0.056 0.000 1.404 229 I CB -1.643 36.284 38.000 -0.121 0.000 1.071 229 I HN 0.312 nan 8.210 nan 0.000 0.419 230 A N 1.016 123.814 122.820 -0.036 0.000 1.858 230 A HA -0.193 4.115 4.320 -0.020 0.000 0.216 230 A C 2.387 179.967 177.584 -0.006 0.000 1.190 230 A CA 1.295 53.316 52.037 -0.027 0.000 0.617 230 A CB -0.438 18.533 19.000 -0.050 0.000 0.827 230 A HN 0.211 nan 8.150 nan 0.000 0.443 231 R N -0.675 119.813 120.500 -0.019 0.000 2.081 231 R HA -0.142 4.186 4.340 -0.020 0.000 0.235 231 R C 2.130 178.454 176.300 0.040 0.000 1.131 231 R CA 1.545 57.637 56.100 -0.013 0.000 0.960 231 R CB -1.379 28.897 30.300 -0.040 0.000 0.856 231 R HN 0.860 nan 8.270 nan 0.000 0.436 232 H N 0.523 119.580 119.070 -0.021 0.000 2.353 232 H HA -0.146 4.400 4.556 -0.016 0.000 0.298 232 H C 1.090 176.435 175.328 0.029 0.000 1.103 232 H CA 1.966 58.016 56.048 0.003 0.000 1.293 232 H CB 0.203 29.962 29.762 -0.004 0.000 1.372 232 H HN 0.352 nan 8.280 nan 0.000 0.501 233 C N -0.354 118.957 119.300 0.019 0.000 2.589 233 C HA 0.585 5.033 4.460 -0.020 0.000 0.307 233 C C 1.509 176.501 174.990 0.004 0.000 1.328 233 C CA 0.122 59.146 59.018 0.011 0.000 1.742 233 C CB -0.840 26.997 27.740 0.162 0.000 2.037 233 C HN 0.725 nan 8.230 nan 0.000 0.592 234 G N 1.622 110.410 108.800 -0.019 0.000 2.221 234 G HA2 -0.242 3.706 3.960 -0.020 0.000 0.265 234 G HA3 -0.242 3.706 3.960 -0.020 0.000 0.265 234 G C -0.223 174.672 174.900 -0.008 0.000 1.041 234 G CA 0.401 45.490 45.100 -0.018 0.000 0.807 234 G HN 0.769 nan 8.290 nan 0.000 0.502 235 I N 0.248 120.815 120.570 -0.006 0.000 2.365 235 I HA 0.228 4.386 4.170 -0.020 0.000 0.291 235 I C 0.979 177.082 176.117 -0.022 0.000 1.004 235 I CA -0.594 60.701 61.300 -0.008 0.000 1.311 235 I CB 1.151 39.149 38.000 -0.004 0.000 1.401 235 I HN 0.160 nan 8.210 nan 0.000 0.491 236 Q N 4.060 123.849 119.800 -0.018 0.000 2.352 236 Q HA 0.345 4.673 4.340 -0.020 0.000 0.260 236 Q C -0.960 175.032 176.000 -0.014 0.000 0.976 236 Q CA -0.150 55.641 55.803 -0.021 0.000 0.881 236 Q CB 1.626 30.355 28.738 -0.015 0.000 1.235 236 Q HN 0.410 nan 8.270 nan 0.000 0.419 237 V N 3.594 123.496 119.914 -0.020 0.000 2.604 237 V HA 0.490 4.598 4.120 -0.020 0.000 0.305 237 V C -1.059 175.106 176.094 0.118 0.000 1.043 237 V CA -0.718 61.581 62.300 -0.002 0.000 0.888 237 V CB 1.334 33.081 31.823 -0.126 0.000 0.995 237 V HN 0.648 nan 8.190 nan 0.000 0.429 238 F N 4.022 123.954 119.950 -0.029 0.000 2.518 238 F HA 0.847 5.362 4.527 -0.020 0.000 0.323 238 F C -0.157 175.644 175.800 0.002 0.000 1.129 238 F CA -0.332 57.649 58.000 -0.031 0.000 0.920 238 F CB 1.454 40.344 39.000 -0.182 0.000 1.160 238 F HN 0.614 nan 8.300 nan 0.000 0.440 239 A N 5.277 127.653 122.820 -0.739 0.000 2.455 239 A HA 0.821 5.129 4.320 -0.020 0.000 0.300 239 A C -2.022 175.161 177.584 -0.669 0.000 1.040 239 A CA -0.681 51.023 52.037 -0.556 0.000 0.697 239 A CB 1.678 20.593 19.000 -0.143 0.000 1.265 239 A HN 0.689 nan 8.150 nan 0.000 0.407 240 V N 0.743 120.416 119.914 -0.401 0.000 2.789 240 V HA 0.640 4.748 4.120 -0.020 0.000 0.311 240 V C 0.129 176.242 176.094 0.033 0.000 1.073 240 V CA -0.685 61.524 62.300 -0.150 0.000 0.921 240 V CB 1.998 33.815 31.823 -0.010 0.000 1.009 240 V HN 0.834 nan 8.190 nan 0.000 0.426 241 S N 3.887 119.666 115.700 0.131 0.000 2.462 241 S HA 0.577 5.035 4.470 -0.020 0.000 0.294 241 S C -0.476 174.301 174.600 0.296 0.000 1.144 241 S CA -0.452 57.871 58.200 0.204 0.000 1.088 241 S CB 1.203 64.547 63.200 0.239 0.000 1.009 241 S HN 0.648 nan 8.310 nan 0.000 0.484 242 L N 4.692 126.083 121.223 0.280 0.000 2.265 242 L HA 0.396 4.724 4.340 -0.020 0.000 0.288 242 L C -0.744 176.218 176.870 0.154 0.000 1.058 242 L CA -0.541 54.469 54.840 0.284 0.000 0.809 242 L CB 0.914 43.132 42.059 0.265 0.000 1.179 242 L HN 0.386 nan 8.230 nan 0.000 0.429 243 V N 4.826 124.797 119.914 0.095 0.000 2.390 243 V HA -0.001 4.107 4.120 -0.020 0.000 0.260 243 V C 1.486 177.590 176.094 0.017 0.000 1.043 243 V CA 0.408 62.733 62.300 0.041 0.000 1.047 243 V CB 0.489 32.308 31.823 -0.007 0.000 1.066 243 V HN 0.941 nan 8.190 nan 0.000 0.481 244 T N 0.458 115.034 114.554 0.036 0.000 3.086 244 T HA 0.159 4.497 4.350 -0.020 0.000 0.250 244 T C 0.470 175.168 174.700 -0.002 0.000 1.074 244 T CA -0.073 62.039 62.100 0.020 0.000 0.988 244 T CB -0.218 68.678 68.868 0.046 0.000 0.988 244 T HN 0.731 nan 8.240 nan 0.000 0.530 245 N N 0.290 118.986 118.700 -0.007 0.000 3.171 245 N HA 0.188 4.916 4.740 -0.020 0.000 0.239 245 N C -1.846 173.646 175.510 -0.030 0.000 1.275 245 N CA -0.819 52.213 53.050 -0.030 0.000 0.920 245 N CB 0.750 39.208 38.487 -0.048 0.000 1.554 245 N HN -0.060 nan 8.380 nan 0.000 0.504 246 I N 1.336 121.881 120.570 -0.042 0.000 2.325 246 I HA 0.175 4.333 4.170 -0.020 0.000 0.291 246 I C 0.767 176.860 176.117 -0.039 0.000 1.019 246 I CA -0.290 60.987 61.300 -0.039 0.000 1.302 246 I CB 0.731 38.707 38.000 -0.040 0.000 1.401 246 I HN 0.462 nan 8.210 nan 0.000 0.485 247 S N 5.203 120.885 115.700 -0.030 0.000 2.546 247 S HA 0.139 4.597 4.470 -0.020 0.000 0.290 247 S C 0.269 174.852 174.600 -0.029 0.000 1.290 247 S CA -0.449 57.736 58.200 -0.026 0.000 1.069 247 S CB 0.587 63.777 63.200 -0.017 0.000 0.846 247 S HN 0.342 nan 8.310 nan 0.000 0.495 248 V N 5.953 125.847 119.914 -0.032 0.000 2.432 248 V HA 0.164 4.272 4.120 -0.020 0.000 0.271 248 V C 0.910 176.992 176.094 -0.020 0.000 1.046 248 V CA -0.067 62.215 62.300 -0.030 0.000 0.945 248 V CB 0.809 32.610 31.823 -0.037 0.000 0.992 248 V HN 0.833 nan 8.190 nan 0.000 0.471 249 L N 2.321 123.534 121.223 -0.018 0.000 2.616 249 L HA 0.344 4.672 4.340 -0.020 0.000 0.229 249 L C 0.349 177.212 176.870 -0.012 0.000 1.110 249 L CA 0.282 55.115 54.840 -0.013 0.000 0.884 249 L CB 0.264 42.316 42.059 -0.012 0.000 1.115 249 L HN 0.619 nan 8.230 nan 0.000 0.481 250 D N -0.283 120.109 120.400 -0.014 0.000 2.408 250 D HA 0.218 4.846 4.640 -0.020 0.000 0.243 250 D C 1.060 177.352 176.300 -0.013 0.000 1.075 250 D CA -0.434 53.559 54.000 -0.012 0.000 0.832 250 D CB 2.159 42.951 40.800 -0.013 0.000 1.162 250 D HN -0.101 nan 8.370 nan 0.000 0.515 251 V N 2.319 122.227 119.914 -0.010 0.000 2.568 251 V HA -0.126 3.982 4.120 -0.020 0.000 0.253 251 V C 1.566 177.653 176.094 -0.011 0.000 1.072 251 V CA 1.209 63.503 62.300 -0.010 0.000 1.084 251 V CB -0.624 31.195 31.823 -0.008 0.000 0.676 251 V HN 0.504 nan 8.190 nan 0.000 0.469 252 E N 0.891 121.085 120.200 -0.011 0.000 2.427 252 E HA 0.094 4.432 4.350 -0.020 0.000 0.196 252 E C 1.220 177.812 176.600 -0.013 0.000 1.028 252 E CA 0.274 56.668 56.400 -0.011 0.000 0.864 252 E CB -0.158 29.536 29.700 -0.010 0.000 0.813 252 E HN 0.642 nan 8.360 nan 0.000 0.514 253 S N 1.387 117.077 115.700 -0.016 0.000 2.589 253 S HA 0.028 4.485 4.470 -0.020 0.000 0.265 253 S C 0.727 175.314 174.600 -0.021 0.000 1.342 253 S CA -0.177 58.011 58.200 -0.019 0.000 1.005 253 S CB 0.763 63.950 63.200 -0.022 0.000 0.909 253 S HN 0.086 nan 8.310 nan 0.000 0.555 254 D N -0.338 120.048 120.400 -0.023 0.000 2.433 254 D HA 0.163 4.791 4.640 -0.020 0.000 0.211 254 D C -0.256 176.025 176.300 -0.032 0.000 1.114 254 D CA -0.053 53.932 54.000 -0.025 0.000 0.837 254 D CB 0.067 40.854 40.800 -0.022 0.000 0.984 254 D HN 0.159 nan 8.370 nan 0.000 0.505 255 L N 1.717 122.919 121.223 -0.036 0.000 2.461 255 L HA 0.267 4.595 4.340 -0.020 0.000 0.272 255 L C 0.676 177.511 176.870 -0.058 0.000 1.197 255 L CA 0.498 55.310 54.840 -0.046 0.000 0.836 255 L CB -0.071 41.961 42.059 -0.045 0.000 1.105 255 L HN 0.109 nan 8.230 nan 0.000 0.477 256 K N 1.120 121.474 120.400 -0.077 0.000 2.551 256 K HA 0.679 4.987 4.320 -0.020 0.000 0.269 256 K C -2.917 173.583 176.600 -0.167 0.000 0.949 256 K CA -1.758 54.465 56.287 -0.106 0.000 0.849 256 K CB 0.890 33.338 32.500 -0.086 0.000 1.411 256 K HN 0.177 nan 8.250 nan 0.000 0.432 257 P HA 0.120 nan 4.420 nan 0.000 0.271 257 P C -1.250 175.787 177.300 -0.438 0.000 1.226 257 P CA -0.281 62.530 63.100 -0.481 0.000 0.765 257 P CB 0.385 31.508 31.700 -0.962 0.000 0.835 258 N N 1.726 120.253 118.700 -0.289 0.000 2.483 258 N HA 0.047 4.775 4.740 -0.020 0.000 0.267 258 N C 0.691 176.174 175.510 -0.044 0.000 0.998 258 N CA -0.366 52.602 53.050 -0.138 0.000 0.918 258 N CB 0.668 39.104 38.487 -0.086 0.000 1.215 258 N HN 0.411 nan 8.380 nan 0.000 0.500 259 H N 2.622 121.676 119.070 -0.026 0.000 2.457 259 H HA -0.071 4.473 4.556 -0.020 0.000 0.297 259 H C 1.112 176.462 175.328 0.036 0.000 1.092 259 H CA 2.034 58.128 56.048 0.076 0.000 1.309 259 H CB 0.604 30.447 29.762 0.135 0.000 1.382 259 H HN 0.610 nan 8.280 nan 0.000 0.535 260 E N 0.508 120.660 120.200 -0.079 0.000 2.107 260 E HA -0.109 4.229 4.350 -0.020 0.000 0.191 260 E C 1.982 178.510 176.600 -0.120 0.000 0.982 260 E CA 1.392 57.714 56.400 -0.129 0.000 0.809 260 E CB 0.023 29.695 29.700 -0.047 0.000 0.756 260 E HN 0.704 nan 8.360 nan 0.000 0.459 261 E N -0.522 119.627 120.200 -0.085 0.000 2.152 261 E HA -0.102 4.236 4.350 -0.020 0.000 0.192 261 E C 2.067 178.624 176.600 -0.072 0.000 0.983 261 E CA 0.910 57.266 56.400 -0.072 0.000 0.818 261 E CB 0.136 29.796 29.700 -0.066 0.000 0.758 261 E HN 0.113 nan 8.360 nan 0.000 0.467 262 V N 1.702 121.570 119.914 -0.076 0.000 2.307 262 V HA -0.243 3.865 4.120 -0.020 0.000 0.245 262 V C 2.334 178.383 176.094 -0.075 0.000 1.045 262 V CA 1.437 63.713 62.300 -0.040 0.000 1.024 262 V CB -0.418 31.438 31.823 0.055 0.000 0.651 262 V HN 0.249 nan 8.190 nan 0.000 0.449 263 L N 0.103 121.216 121.223 -0.185 0.000 2.079 263 L HA -0.190 4.137 4.340 -0.020 0.000 0.210 263 L C 2.685 179.504 176.870 -0.085 0.000 1.081 263 L CA 1.633 56.379 54.840 -0.158 0.000 0.752 263 L CB -0.775 41.134 42.059 -0.251 0.000 0.896 263 L HN 0.377 nan 8.230 nan 0.000 0.433 264 A N -0.665 122.106 122.820 -0.081 0.000 1.898 264 A HA -0.167 4.141 4.320 -0.020 0.000 0.216 264 A C 2.365 179.925 177.584 -0.040 0.000 1.181 264 A CA 2.132 54.136 52.037 -0.055 0.000 0.620 264 A CB -0.798 18.170 19.000 -0.054 0.000 0.819 264 A HN 0.357 nan 8.150 nan 0.000 0.442 265 T N -0.142 114.389 114.554 -0.038 0.000 2.708 265 T HA -0.043 4.295 4.350 -0.020 0.000 0.266 265 T C 2.005 176.698 174.700 -0.011 0.000 1.037 265 T CA 1.469 63.552 62.100 -0.028 0.000 1.146 265 T CB -0.702 68.150 68.868 -0.026 0.000 0.865 265 T HN 0.587 nan 8.240 nan 0.000 0.435 266 G N 1.329 110.129 108.800 0.000 0.000 2.491 266 G HA2 -0.176 3.772 3.960 -0.020 0.000 0.218 266 G HA3 -0.176 3.772 3.960 -0.020 0.000 0.218 266 G C 1.812 176.719 174.900 0.012 0.000 1.180 266 G CA 1.058 46.171 45.100 0.021 0.000 0.774 266 G HN 0.598 nan 8.290 nan 0.000 0.562 267 A N -0.293 122.522 122.820 -0.008 0.000 2.015 267 A HA -0.019 4.289 4.320 -0.020 0.000 0.219 267 A C 2.291 179.869 177.584 -0.010 0.000 1.163 267 A CA 2.180 54.210 52.037 -0.011 0.000 0.646 267 A CB -0.330 18.657 19.000 -0.022 0.000 0.806 267 A HN 0.423 nan 8.150 nan 0.000 0.448 268 Q N -0.331 119.461 119.800 -0.014 0.000 2.079 268 Q HA -0.028 4.300 4.340 -0.020 0.000 0.200 268 Q C 1.892 177.884 176.000 -0.013 0.000 0.974 268 Q CA 1.338 57.129 55.803 -0.019 0.000 0.840 268 Q CB -0.047 28.672 28.738 -0.031 0.000 0.898 268 Q HN 0.439 nan 8.270 nan 0.000 0.430 269 R N -0.642 119.861 120.500 0.005 0.000 2.317 269 R HA 0.279 4.607 4.340 -0.020 0.000 0.208 269 R C 1.578 177.934 176.300 0.093 0.000 0.914 269 R CA 0.632 56.757 56.100 0.041 0.000 1.060 269 R CB -0.054 30.276 30.300 0.051 0.000 1.015 269 R HN 0.296 nan 8.270 nan 0.000 0.498 270 A N 1.159 124.007 122.820 0.047 0.000 1.908 270 A HA -0.210 4.098 4.320 -0.020 0.000 0.218 270 A C 2.079 179.676 177.584 0.022 0.000 1.181 270 A CA 1.551 53.606 52.037 0.029 0.000 0.627 270 A CB -0.266 18.736 19.000 0.003 0.000 0.818 270 A HN 0.353 nan 8.150 nan 0.000 0.445 271 E N -0.826 119.384 120.200 0.018 0.000 2.072 271 E HA -0.173 4.165 4.350 -0.020 0.000 0.191 271 E C 1.906 178.519 176.600 0.021 0.000 0.985 271 E CA 1.123 57.532 56.400 0.014 0.000 0.801 271 E CB -0.170 29.533 29.700 0.005 0.000 0.750 271 E HN 0.413 nan 8.360 nan 0.000 0.452 272 L N 0.849 122.079 121.223 0.013 0.000 2.012 272 L HA -0.160 4.168 4.340 -0.020 0.000 0.210 272 L C 2.437 179.333 176.870 0.042 0.000 1.073 272 L CA 2.061 56.879 54.840 -0.037 0.000 0.748 272 L CB -0.588 41.425 42.059 -0.078 0.000 0.891 272 L HN 0.299 nan 8.230 nan 0.000 0.431 273 M N -1.282 118.394 119.600 0.127 0.000 2.132 273 M HA -0.241 4.227 4.480 -0.020 0.000 0.263 273 M C 2.316 178.669 176.300 0.089 0.000 1.065 273 M CA 1.962 57.324 55.300 0.104 0.000 1.122 273 M CB -0.336 32.289 32.600 0.042 0.000 1.365 273 M HN 0.472 nan 8.290 nan 0.000 0.411 274 Q N -0.745 119.071 119.800 0.027 0.000 2.050 274 Q HA -0.215 4.113 4.340 -0.020 0.000 0.202 274 Q C 2.084 178.171 176.000 0.144 0.000 0.980 274 Q CA 2.181 58.004 55.803 0.032 0.000 0.840 274 Q CB -0.318 28.428 28.738 0.012 0.000 0.898 274 Q HN 0.621 nan 8.270 nan 0.000 0.424 275 S N -0.400 115.389 115.700 0.149 0.000 2.370 275 S HA -0.171 4.287 4.470 -0.020 0.000 0.226 275 S C 1.425 176.224 174.600 0.331 0.000 1.033 275 S CA 1.288 59.600 58.200 0.188 0.000 1.011 275 S CB -0.548 62.734 63.200 0.138 0.000 0.852 275 S HN 0.672 nan 8.310 nan 0.000 0.457 276 W N 1.304 122.706 121.300 0.170 0.000 2.355 276 W HA -0.014 4.635 4.660 -0.019 0.000 0.309 276 W C 1.652 178.328 176.519 0.261 0.000 1.206 276 W CA 0.891 58.401 57.345 0.276 0.000 1.284 276 W CB -1.198 28.428 29.460 0.276 0.000 1.145 276 W HN 0.360 nan 8.180 nan 0.000 0.502 277 F N 1.009 120.990 119.950 0.053 0.000 2.171 277 F HA -0.148 4.366 4.527 -0.021 0.000 0.300 277 F C 2.390 178.164 175.800 -0.042 0.000 1.090 277 F CA 2.003 59.943 58.000 -0.100 0.000 1.293 277 F CB -1.069 37.898 39.000 -0.055 0.000 1.013 277 F HN -0.030 nan 8.300 nan 0.000 0.486 278 E N -0.033 120.297 120.200 0.217 0.000 2.077 278 E HA -0.210 4.128 4.350 -0.020 0.000 0.193 278 E C 2.042 178.693 176.600 0.086 0.000 0.989 278 E CA 1.237 57.713 56.400 0.126 0.000 0.800 278 E CB -0.144 29.628 29.700 0.120 0.000 0.746 278 E HN 0.404 nan 8.360 nan 0.000 0.452 279 K N 0.238 120.715 120.400 0.128 0.000 2.228 279 K HA -0.014 4.294 4.320 -0.020 0.000 0.202 279 K C 2.074 178.690 176.600 0.027 0.000 1.051 279 K CA 0.526 56.875 56.287 0.104 0.000 0.960 279 K CB 0.088 32.696 32.500 0.181 0.000 0.743 279 K HN 0.116 nan 8.250 nan 0.000 0.458 280 I N 1.175 121.712 120.570 -0.055 0.000 2.163 280 I HA -0.278 3.880 4.170 -0.020 0.000 0.240 280 I C 2.207 178.212 176.117 -0.188 0.000 1.081 280 I CA 1.333 62.502 61.300 -0.219 0.000 1.353 280 I CB -0.237 37.438 38.000 -0.541 0.000 1.054 280 I HN 0.073 nan 8.210 nan 0.000 0.407 281 I N 0.605 121.083 120.570 -0.153 0.000 2.264 281 I HA -0.319 3.838 4.170 -0.020 0.000 0.248 281 I C 2.566 178.644 176.117 -0.064 0.000 1.111 281 I CA 1.492 62.728 61.300 -0.107 0.000 1.382 281 I CB -0.416 37.552 38.000 -0.053 0.000 1.060 281 I HN 0.342 nan 8.210 nan 0.000 0.418 282 E N 1.372 121.550 120.200 -0.037 0.000 2.265 282 E HA -0.201 4.137 4.350 -0.020 0.000 0.196 282 E C 1.598 178.182 176.600 -0.028 0.000 0.996 282 E CA 1.018 57.407 56.400 -0.018 0.000 0.832 282 E CB 0.201 29.904 29.700 0.005 0.000 0.756 282 E HN 0.446 nan 8.360 nan 0.000 0.491 283 K N 0.053 120.424 120.400 -0.049 0.000 2.358 283 K HA 0.209 4.517 4.320 -0.020 0.000 0.200 283 K C 0.070 176.628 176.600 -0.069 0.000 1.030 283 K CA -0.283 55.973 56.287 -0.051 0.000 1.097 283 K CB 0.608 33.079 32.500 -0.049 0.000 0.862 283 K HN 0.121 nan 8.250 nan 0.000 0.534 284 L N 3.588 124.760 121.223 -0.085 0.000 2.540 284 L HA 0.038 4.366 4.340 -0.020 0.000 0.276 284 L C -2.092 174.742 176.870 -0.059 0.000 1.212 284 L CA -1.569 53.217 54.840 -0.090 0.000 0.893 284 L CB -0.223 41.778 42.059 -0.097 0.000 1.138 284 L HN -0.160 nan 8.230 nan 0.000 0.491 285 P HA 0.029 nan 4.420 nan 0.000 0.263 285 P C -0.820 176.460 177.300 -0.032 0.000 1.195 285 P CA -0.008 63.070 63.100 -0.038 0.000 0.762 285 P CB 0.416 32.094 31.700 -0.035 0.000 0.799 286 K N 3.543 123.929 120.400 -0.024 0.000 2.240 286 K HA 0.178 4.486 4.320 -0.020 0.000 0.271 286 K C 0.032 176.625 176.600 -0.013 0.000 1.018 286 K CA -0.624 55.653 56.287 -0.018 0.000 0.874 286 K CB 0.396 32.888 32.500 -0.013 0.000 1.098 286 K HN 0.331 nan 8.250 nan 0.000 0.458 287 D N 0.000 120.393 120.400 -0.011 0.000 6.856 287 D HA 0.000 4.628 4.640 -0.020 0.000 0.175 287 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 287 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683