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 2z50_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLXXXXXX XXXLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPXX XXXXSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ XXXXXXFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 0.000 0.000 1.341 5 K N 2.019 122.419 120.400 0.000 0.000 2.097 5 K HA 0.161 4.481 4.320 0.000 0.000 0.205 5 K C 1.904 178.504 176.600 0.000 0.000 1.050 5 K CA 1.099 57.386 56.287 0.000 0.000 0.938 5 K CB -0.160 32.340 32.500 0.000 0.000 0.718 5 K HN 0.189 nan 8.250 nan 0.000 0.442 6 M N 0.430 120.031 119.600 0.000 0.000 2.064 6 M HA -0.179 4.301 4.480 0.000 0.000 0.260 6 M C 2.058 178.359 176.300 0.001 0.000 1.073 6 M CA 2.132 57.433 55.300 0.001 0.000 1.124 6 M CB -0.378 32.222 32.600 0.001 0.000 1.326 6 M HN 0.357 nan 8.290 nan 0.000 0.410 7 E N -0.116 120.084 120.200 0.001 0.000 2.130 7 E HA -0.225 4.125 4.350 0.000 0.000 0.196 7 E C 1.698 178.299 176.600 0.001 0.000 0.998 7 E CA 1.586 57.987 56.400 0.001 0.000 0.806 7 E CB -0.075 29.626 29.700 0.000 0.000 0.738 7 E HN 0.634 nan 8.360 nan 0.000 0.459 8 A N 0.872 123.693 122.820 0.001 0.000 1.897 8 A HA -0.140 4.180 4.320 0.000 0.000 0.215 8 A C 2.010 179.595 177.584 0.001 0.000 1.181 8 A CA 1.350 53.388 52.037 0.001 0.000 0.620 8 A CB -0.233 18.768 19.000 0.001 0.000 0.821 8 A HN 0.117 nan 8.150 nan 0.000 0.443 9 K N -0.316 120.085 120.400 0.001 0.000 2.002 9 K HA -0.070 4.250 4.320 0.000 0.000 0.209 9 K C 1.814 178.416 176.600 0.003 0.000 1.048 9 K CA 1.339 57.627 56.287 0.002 0.000 0.930 9 K CB -0.342 32.159 32.500 0.002 0.000 0.714 9 K HN 0.352 nan 8.250 nan 0.000 0.438 10 I N 1.786 122.357 120.570 0.002 0.000 2.264 10 I HA -0.280 3.890 4.170 0.000 0.000 0.248 10 I C 2.025 178.143 176.117 0.002 0.000 1.111 10 I CA 1.692 62.993 61.300 0.002 0.000 1.382 10 I CB -0.999 37.002 38.000 0.002 0.000 1.060 10 I HN 0.257 nan 8.210 nan 0.000 0.418 11 D N 0.412 120.813 120.400 0.002 0.000 2.144 11 D HA -0.221 4.419 4.640 0.000 0.000 0.200 11 D C 2.245 178.546 176.300 0.002 0.000 0.978 11 D CA 0.950 54.951 54.000 0.001 0.000 0.833 11 D CB 0.103 40.903 40.800 0.001 0.000 0.961 11 D HN 0.338 nan 8.370 nan 0.000 0.470 12 E N -0.500 119.701 120.200 0.003 0.000 2.152 12 E HA -0.146 4.204 4.350 0.000 0.000 0.192 12 E C 2.038 178.641 176.600 0.005 0.000 0.983 12 E CA 0.288 56.690 56.400 0.004 0.000 0.818 12 E CB -0.012 29.691 29.700 0.004 0.000 0.758 12 E HN 0.288 nan 8.360 nan 0.000 0.467 13 L N 1.591 122.818 121.223 0.005 0.000 2.005 13 L HA -0.135 4.205 4.340 0.000 0.000 0.207 13 L C 2.398 179.272 176.870 0.006 0.000 1.072 13 L CA 1.720 56.565 54.840 0.008 0.000 0.744 13 L CB -0.414 41.649 42.059 0.007 0.000 0.895 13 L HN 0.348 nan 8.230 nan 0.000 0.433 14 I N -3.518 117.055 120.570 0.004 0.000 2.830 14 I HA -0.071 4.099 4.170 0.000 0.000 0.263 14 I C 1.290 177.408 176.117 0.001 0.000 1.230 14 I CA 1.082 62.382 61.300 0.001 0.000 1.480 14 I CB -0.598 37.401 38.000 -0.000 0.000 1.095 14 I HN 0.260 nan 8.210 nan 0.000 0.455 15 N N 1.703 120.404 118.700 0.002 0.000 2.322 15 N HA 0.150 4.890 4.740 0.000 0.000 0.194 15 N C -0.267 175.244 175.510 0.002 0.000 1.126 15 N CA 0.131 53.181 53.050 0.001 0.000 0.845 15 N CB 0.145 38.632 38.487 0.001 0.000 0.976 15 N HN 0.517 nan 8.380 nan 0.000 0.475 16 N N 0.308 119.010 118.700 0.004 0.000 2.545 16 N HA 0.195 4.935 4.740 0.000 0.000 0.289 16 N C -0.830 174.685 175.510 0.008 0.000 1.279 16 N CA -0.464 52.590 53.050 0.007 0.000 0.824 16 N CB 1.439 39.932 38.487 0.011 0.000 1.395 16 N HN -0.105 nan 8.380 nan 0.000 0.526 17 D N 1.084 121.491 120.400 0.011 0.000 2.357 17 D HA 0.236 4.876 4.640 0.000 0.000 0.242 17 D C -1.854 174.460 176.300 0.023 0.000 1.153 17 D CA -0.487 53.521 54.000 0.012 0.000 0.918 17 D CB 0.102 40.911 40.800 0.015 0.000 1.181 17 D HN 0.244 nan 8.370 nan 0.000 0.435 18 P HA 0.043 nan 4.420 nan 0.000 0.268 18 P C -0.465 176.887 177.300 0.088 0.000 1.205 18 P CA -0.268 62.857 63.100 0.041 0.000 0.771 18 P CB 0.456 32.166 31.700 0.016 0.000 0.858 19 V N 4.557 124.533 119.914 0.103 0.000 2.488 19 V HA 0.190 4.310 4.120 0.000 0.000 0.277 19 V C -0.053 176.188 176.094 0.246 0.000 1.046 19 V CA -0.038 62.338 62.300 0.127 0.000 0.986 19 V CB 0.289 32.156 31.823 0.072 0.000 0.989 19 V HN 0.632 nan 8.190 nan 0.000 0.475 20 W N 5.568 126.861 121.300 -0.012 0.000 2.968 20 W HA 0.501 5.161 4.660 -0.000 0.000 0.337 20 W C -0.142 176.372 176.519 -0.008 0.000 1.060 20 W CA -0.691 56.645 57.345 -0.015 0.000 1.240 20 W CB 2.307 31.759 29.460 -0.013 0.000 1.370 20 W HN 0.661 nan 8.180 nan 0.000 0.459 21 S N 1.677 117.087 115.700 -0.484 0.000 2.687 21 S HA 0.307 4.777 4.470 0.000 0.000 0.283 21 S C 1.098 175.444 174.600 -0.423 0.000 1.170 21 S CA 0.067 58.054 58.200 -0.355 0.000 1.008 21 S CB 1.755 64.787 63.200 -0.281 0.000 1.026 21 S HN 0.491 nan 8.310 nan 0.000 0.541 22 S N 0.841 116.420 115.700 -0.203 0.000 2.402 22 S HA -0.169 4.301 4.470 0.000 0.000 0.229 22 S C 1.620 176.114 174.600 -0.175 0.000 1.021 22 S CA 0.929 59.047 58.200 -0.136 0.000 0.974 22 S CB -0.727 62.441 63.200 -0.054 0.000 0.800 22 S HN 0.708 nan 8.310 nan 0.000 0.484 23 Q N 2.030 121.709 119.800 -0.202 0.000 2.084 23 Q HA 0.049 4.389 4.340 0.000 0.000 0.202 23 Q C 2.072 177.905 176.000 -0.279 0.000 0.978 23 Q CA 1.502 57.194 55.803 -0.187 0.000 0.844 23 Q CB -0.475 28.166 28.738 -0.162 0.000 0.898 23 Q HN 0.526 nan 8.270 nan 0.000 0.426 24 N N 0.228 118.619 118.700 -0.515 0.000 2.120 24 N HA -0.182 4.558 4.740 0.000 0.000 0.188 24 N C 1.648 176.837 175.510 -0.534 0.000 1.024 24 N CA 1.270 53.845 53.050 -0.791 0.000 0.852 24 N CB -0.239 37.160 38.487 -1.813 0.000 1.003 24 N HN 0.244 nan 8.380 nan 0.000 0.424 25 E N 0.941 120.896 120.200 -0.409 0.000 2.058 25 E HA -0.053 4.297 4.350 0.000 0.000 0.194 25 E C 1.811 178.465 176.600 0.089 0.000 0.997 25 E CA 1.332 57.812 56.400 0.134 0.000 0.801 25 E CB -0.253 29.573 29.700 0.209 0.000 0.746 25 E HN 0.157 nan 8.360 nan 0.000 0.450 26 S N 0.009 115.704 115.700 -0.008 0.000 2.368 26 S HA -0.106 4.364 4.470 0.000 0.000 0.225 26 S C 1.922 176.517 174.600 -0.008 0.000 1.030 26 S CA 1.175 59.379 58.200 0.006 0.000 0.999 26 S CB -0.332 62.858 63.200 -0.017 0.000 0.844 26 S HN 0.265 nan 8.310 nan 0.000 0.459 27 L N 1.432 122.629 121.223 -0.044 0.000 2.046 27 L HA -0.080 4.260 4.340 0.000 0.000 0.208 27 L C 2.279 179.135 176.870 -0.023 0.000 1.077 27 L CA 1.280 56.096 54.840 -0.040 0.000 0.747 27 L CB -0.706 41.320 42.059 -0.055 0.000 0.896 27 L HN 0.440 nan 8.230 nan 0.000 0.432 28 I N -4.557 116.030 120.570 0.030 0.000 3.564 28 I HA -0.005 4.165 4.170 0.000 0.000 0.294 28 I C 1.709 177.855 176.117 0.048 0.000 1.289 28 I CA 0.546 61.868 61.300 0.036 0.000 1.325 28 I CB -0.003 38.033 38.000 0.060 0.000 1.039 28 I HN -0.005 nan 8.210 nan 0.000 0.474 29 S N 0.950 116.688 115.700 0.065 0.000 2.575 29 S HA 0.127 4.597 4.470 0.000 0.000 0.215 29 S C 1.652 176.256 174.600 0.007 0.000 0.966 29 S CA -0.032 58.231 58.200 0.106 0.000 0.911 29 S CB -0.035 63.254 63.200 0.149 0.000 0.780 29 S HN 0.450 nan 8.310 nan 0.000 0.514 30 K N 1.784 122.088 120.400 -0.160 0.000 2.059 30 K HA -0.142 4.178 4.320 0.000 0.000 0.212 30 K C -0.990 175.252 176.600 -0.597 0.000 1.050 30 K CA 1.666 57.699 56.287 -0.423 0.000 0.927 30 K CB -1.199 30.858 32.500 -0.738 0.000 0.714 30 K HN 0.273 nan 8.250 nan 0.000 0.447 31 P HA -0.169 nan 4.420 nan 0.000 0.218 31 P C 0.987 178.331 177.300 0.072 0.000 1.149 31 P CA 1.088 64.060 63.100 -0.214 0.000 0.817 31 P CB 0.008 31.688 31.700 -0.033 0.000 0.785 32 Y N 0.648 120.938 120.300 -0.017 0.000 2.206 32 Y HA -0.094 4.456 4.550 -0.000 0.000 0.292 32 Y C 1.977 177.905 175.900 0.046 0.000 1.123 32 Y CA 1.397 59.516 58.100 0.032 0.000 1.142 32 Y CB -0.798 37.681 38.460 0.032 0.000 1.006 32 Y HN -0.159 nan 8.280 nan 0.000 0.518 33 N N -0.409 118.339 118.700 0.081 0.000 2.205 33 N HA -0.250 4.490 4.740 0.000 0.000 0.186 33 N C 1.705 177.222 175.510 0.013 0.000 1.015 33 N CA 1.767 54.836 53.050 0.032 0.000 0.862 33 N CB -0.750 37.784 38.487 0.078 0.000 0.986 33 N HN 0.557 nan 8.380 nan 0.000 0.429 34 H N 0.735 119.806 119.070 0.001 0.000 2.353 34 H HA 0.088 4.644 4.556 0.000 0.000 0.300 34 H C 2.047 177.371 175.328 -0.006 0.000 1.090 34 H CA 1.275 57.366 56.048 0.072 0.000 1.327 34 H CB -0.353 29.569 29.762 0.266 0.000 1.383 34 H HN 0.188 nan 8.280 nan 0.000 0.508 35 I N -0.186 120.291 120.570 -0.155 0.000 2.676 35 I HA -0.162 4.008 4.170 0.000 0.000 0.259 35 I C 1.636 177.593 176.117 -0.266 0.000 1.194 35 I CA 0.543 61.699 61.300 -0.240 0.000 1.473 35 I CB -0.030 37.871 38.000 -0.165 0.000 1.096 35 I HN 0.323 nan 8.210 nan 0.000 0.443 36 L N 0.498 121.548 121.223 -0.289 0.000 2.079 36 L HA -0.158 4.182 4.340 0.000 0.000 0.210 36 L C 1.282 178.071 176.870 -0.135 0.000 1.081 36 L CA 0.787 55.499 54.840 -0.214 0.000 0.752 36 L CB -0.544 41.411 42.059 -0.173 0.000 0.896 36 L HN 0.218 nan 8.230 nan 0.000 0.433 48 I N -0.205 120.336 120.570 -0.050 0.000 2.202 48 I HA -0.176 3.994 4.170 0.000 0.000 0.242 48 I C 2.183 178.293 176.117 -0.013 0.000 1.091 48 I CA 1.555 62.836 61.300 -0.033 0.000 1.368 48 I CB -0.269 37.708 38.000 -0.039 0.000 1.058 48 I HN 0.142 nan 8.210 nan 0.000 0.410 49 V N 0.412 120.320 119.914 -0.011 0.000 2.343 49 V HA -0.278 3.843 4.120 0.000 0.000 0.247 49 V C 2.526 178.621 176.094 0.002 0.000 1.051 49 V CA 1.619 63.917 62.300 -0.004 0.000 1.036 49 V CB -0.735 31.086 31.823 -0.003 0.000 0.654 49 V HN 0.427 nan 8.190 nan 0.000 0.451 50 Q N -0.159 119.644 119.800 0.006 0.000 1.956 50 Q HA -0.185 4.156 4.340 0.000 0.000 0.208 50 Q C 2.363 178.372 176.000 0.015 0.000 0.998 50 Q CA 1.891 57.702 55.803 0.015 0.000 0.855 50 Q CB -0.699 28.058 28.738 0.031 0.000 0.928 50 Q HN 0.500 nan 8.270 nan 0.000 0.418 51 I N 1.225 121.809 120.570 0.024 0.000 2.181 51 I HA -0.334 3.836 4.170 0.000 0.000 0.247 51 I C 2.069 178.192 176.117 0.011 0.000 1.081 51 I CA 1.370 62.686 61.300 0.026 0.000 1.340 51 I CB -1.689 36.332 38.000 0.035 0.000 1.036 51 I HN 0.428 nan 8.210 nan 0.000 0.417 52 N N 1.112 119.816 118.700 0.006 0.000 2.258 52 N HA -0.192 4.548 4.740 0.000 0.000 0.187 52 N C 1.166 176.677 175.510 0.000 0.000 1.012 52 N CA 0.506 53.558 53.050 0.003 0.000 0.870 52 N CB 0.033 38.521 38.487 0.002 0.000 0.977 52 N HN 0.408 nan 8.380 nan 0.000 0.434 53 R N 0.302 120.801 120.500 -0.002 0.000 3.385 53 R HA 0.057 4.397 4.340 0.000 0.000 0.236 53 R C 0.191 176.484 176.300 -0.011 0.000 1.663 53 R CA -0.096 56.000 56.100 -0.006 0.000 1.444 53 R CB 0.378 30.674 30.300 -0.007 0.000 1.218 53 R HN 0.187 nan 8.270 nan 0.000 0.575 54 V N -1.706 118.203 119.914 -0.008 0.000 3.163 54 V HA -0.054 4.066 4.120 0.000 0.000 0.217 54 V C 1.407 177.497 176.094 -0.005 0.000 1.540 54 V CA 0.043 62.336 62.300 -0.012 0.000 1.205 54 V CB 0.291 32.104 31.823 -0.016 0.000 1.110 54 V HN 0.179 nan 8.190 nan 0.000 0.482 55 M N 0.462 120.062 119.600 -0.000 0.000 2.435 55 M HA 0.237 4.717 4.480 0.000 0.000 0.265 55 M C 0.515 176.817 176.300 0.003 0.000 1.104 55 M CA 0.637 55.938 55.300 0.003 0.000 1.140 55 M CB -0.773 31.831 32.600 0.007 0.000 1.372 55 M HN 0.531 nan 8.290 nan 0.000 0.456 56 N N 1.896 120.596 118.700 0.001 0.000 2.714 56 N HA -0.161 4.579 4.740 0.000 0.000 0.253 56 N C -0.702 174.810 175.510 0.003 0.000 1.024 56 N CA 0.441 53.492 53.050 0.001 0.000 0.726 56 N CB -2.114 36.373 38.487 0.000 0.000 0.908 56 N HN 0.408 nan 8.380 nan 0.000 0.542 57 L N 0.630 121.856 121.223 0.005 0.000 2.436 57 L HA 0.371 4.711 4.340 0.000 0.000 0.265 57 L C -1.214 175.660 176.870 0.006 0.000 1.168 57 L CA -1.393 53.451 54.840 0.006 0.000 0.815 57 L CB 0.159 42.223 42.059 0.007 0.000 1.109 57 L HN -0.044 nan 8.230 nan 0.000 0.462 58 P HA 0.118 nan 4.420 nan 0.000 0.274 58 P C -0.309 176.995 177.300 0.007 0.000 1.231 58 P CA -0.459 62.645 63.100 0.007 0.000 0.790 58 P CB 0.885 32.590 31.700 0.007 0.000 0.951 59 K N 1.021 121.424 120.400 0.006 0.000 2.147 59 K HA -0.155 4.165 4.320 0.000 0.000 0.205 59 K C 1.089 177.694 176.600 0.008 0.000 1.049 59 K CA 1.814 58.105 56.287 0.007 0.000 0.936 59 K CB -0.297 32.207 32.500 0.006 0.000 0.722 59 K HN 0.440 nan 8.250 nan 0.000 0.446 60 D N 0.863 121.268 120.400 0.008 0.000 2.117 60 D HA -0.138 4.502 4.640 0.000 0.000 0.197 60 D C 1.967 178.274 176.300 0.011 0.000 0.987 60 D CA 1.089 55.094 54.000 0.010 0.000 0.829 60 D CB 0.015 40.820 40.800 0.009 0.000 0.961 60 D HN 0.201 nan 8.370 nan 0.000 0.460 61 Q N -0.431 119.376 119.800 0.012 0.000 2.083 61 Q HA -0.038 4.302 4.340 0.000 0.000 0.198 61 Q C 2.074 178.082 176.000 0.013 0.000 0.969 61 Q CA 0.346 56.158 55.803 0.014 0.000 0.838 61 Q CB -0.080 28.666 28.738 0.014 0.000 0.900 61 Q HN 0.203 nan 8.270 nan 0.000 0.436 62 L N 0.648 121.877 121.223 0.010 0.000 2.079 62 L HA -0.191 4.149 4.340 0.000 0.000 0.210 62 L C 2.132 179.007 176.870 0.009 0.000 1.081 62 L CA 1.963 56.808 54.840 0.008 0.000 0.752 62 L CB -0.538 41.525 42.059 0.005 0.000 0.896 62 L HN 0.136 nan 8.230 nan 0.000 0.433 63 A N -0.837 121.989 122.820 0.010 0.000 1.969 63 A HA -0.127 4.193 4.320 0.000 0.000 0.218 63 A C 2.223 179.817 177.584 0.016 0.000 1.169 63 A CA 1.786 53.831 52.037 0.013 0.000 0.635 63 A CB -0.715 18.293 19.000 0.013 0.000 0.810 63 A HN 0.498 nan 8.150 nan 0.000 0.445 64 I N -0.677 119.903 120.570 0.017 0.000 2.286 64 I HA -0.158 4.012 4.170 0.000 0.000 0.245 64 I C 2.274 178.404 176.117 0.023 0.000 1.104 64 I CA 0.761 62.073 61.300 0.020 0.000 1.397 64 I CB -0.273 37.739 38.000 0.019 0.000 1.072 64 I HN 0.121 nan 8.210 nan 0.000 0.417 65 V N 0.033 119.958 119.914 0.020 0.000 2.332 65 V HA -0.335 3.785 4.120 0.000 0.000 0.248 65 V C 2.607 178.711 176.094 0.017 0.000 1.055 65 V CA 2.301 64.614 62.300 0.020 0.000 1.038 65 V CB -0.700 31.131 31.823 0.012 0.000 0.651 65 V HN 0.450 nan 8.190 nan 0.000 0.450 66 S N -0.947 114.760 115.700 0.012 0.000 2.368 66 S HA -0.268 4.202 4.470 0.000 0.000 0.225 66 S C 2.044 176.660 174.600 0.026 0.000 1.030 66 S CA 1.921 60.127 58.200 0.008 0.000 0.999 66 S CB -0.174 63.029 63.200 0.005 0.000 0.844 66 S HN 0.718 nan 8.310 nan 0.000 0.459 67 Q N 0.138 119.958 119.800 0.034 0.000 2.119 67 Q HA 0.043 4.383 4.340 0.000 0.000 0.201 67 Q C 2.110 178.144 176.000 0.058 0.000 0.972 67 Q CA 1.485 57.317 55.803 0.048 0.000 0.847 67 Q CB -0.202 28.559 28.738 0.039 0.000 0.903 67 Q HN 0.572 nan 8.270 nan 0.000 0.433 68 I N -0.344 120.258 120.570 0.054 0.000 2.142 68 I HA -0.259 3.911 4.170 0.000 0.000 0.240 68 I C 2.057 178.223 176.117 0.082 0.000 1.078 68 I CA 0.906 62.253 61.300 0.078 0.000 1.343 68 I CB -0.209 37.846 38.000 0.092 0.000 1.046 68 I HN 0.040 nan 8.210 nan 0.000 0.405 69 V N 0.401 120.345 119.914 0.050 0.000 2.427 69 V HA -0.212 3.908 4.120 0.000 0.000 0.248 69 V C 2.470 178.603 176.094 0.065 0.000 1.051 69 V CA 1.580 63.895 62.300 0.025 0.000 1.048 69 V CB -0.630 31.173 31.823 -0.033 0.000 0.666 69 V HN 0.384 nan 8.190 nan 0.000 0.456 70 E N 0.031 120.279 120.200 0.080 0.000 2.072 70 E HA -0.137 4.213 4.350 0.000 0.000 0.191 70 E C 2.246 178.966 176.600 0.201 0.000 0.985 70 E CA 1.000 57.481 56.400 0.135 0.000 0.801 70 E CB -0.312 29.457 29.700 0.115 0.000 0.750 70 E HN 0.492 nan 8.360 nan 0.000 0.452 71 L N 0.422 121.748 121.223 0.171 0.000 2.012 71 L HA -0.203 4.137 4.340 0.000 0.000 0.210 71 L C 2.574 179.562 176.870 0.197 0.000 1.073 71 L CA 0.985 55.928 54.840 0.172 0.000 0.748 71 L CB -0.343 41.745 42.059 0.048 0.000 0.891 71 L HN 0.139 nan 8.230 nan 0.000 0.431 72 L N -1.381 119.942 121.223 0.166 0.000 2.046 72 L HA -0.269 4.072 4.340 0.000 0.000 0.208 72 L C 2.635 179.627 176.870 0.203 0.000 1.077 72 L CA 1.247 56.188 54.840 0.167 0.000 0.747 72 L CB -0.709 41.366 42.059 0.028 0.000 0.896 72 L HN 0.351 nan 8.230 nan 0.000 0.432 73 H N 0.475 119.587 119.070 0.071 0.000 2.293 73 H HA -0.128 4.428 4.556 0.000 0.000 0.300 73 H C 2.131 177.517 175.328 0.096 0.000 1.082 73 H CA 1.888 57.966 56.048 0.050 0.000 1.308 73 H CB 0.027 29.790 29.762 0.001 0.000 1.375 73 H HN 0.183 nan 8.280 nan 0.000 0.495 74 N N -0.116 118.621 118.700 0.062 0.000 2.166 74 N HA -0.111 4.629 4.740 0.000 0.000 0.186 74 N C 2.014 177.579 175.510 0.091 0.000 1.019 74 N CA 1.309 54.350 53.050 -0.016 0.000 0.856 74 N CB -0.307 38.198 38.487 0.030 0.000 0.993 74 N HN 0.310 nan 8.380 nan 0.000 0.426 75 S N 0.293 116.127 115.700 0.223 0.000 2.383 75 S HA -0.020 4.450 4.470 0.000 0.000 0.227 75 S C 2.158 176.818 174.600 0.099 0.000 1.026 75 S CA 0.671 58.960 58.200 0.149 0.000 0.981 75 S CB -0.154 63.077 63.200 0.052 0.000 0.818 75 S HN 0.275 nan 8.310 nan 0.000 0.472 76 S N 1.568 117.376 115.700 0.180 0.000 2.368 76 S HA 0.030 4.500 4.470 0.000 0.000 0.225 76 S C 1.761 176.383 174.600 0.037 0.000 1.030 76 S CA 0.898 59.184 58.200 0.144 0.000 0.999 76 S CB -0.388 62.869 63.200 0.095 0.000 0.844 76 S HN 0.382 nan 8.310 nan 0.000 0.459 77 L N 0.882 122.080 121.223 -0.042 0.000 2.056 77 L HA -0.094 4.246 4.340 0.000 0.000 0.207 77 L C 2.201 179.078 176.870 0.013 0.000 1.078 77 L CA 0.991 55.797 54.840 -0.056 0.000 0.749 77 L CB -0.642 41.321 42.059 -0.160 0.000 0.901 77 L HN 0.309 nan 8.230 nan 0.000 0.433 78 L N -0.401 120.842 121.223 0.033 0.000 2.042 78 L HA -0.249 4.091 4.340 0.000 0.000 0.210 78 L C 2.457 179.361 176.870 0.058 0.000 1.076 78 L CA 1.436 56.322 54.840 0.076 0.000 0.749 78 L CB -0.352 41.761 42.059 0.090 0.000 0.893 78 L HN 0.216 nan 8.230 nan 0.000 0.432 79 I N -0.337 120.253 120.570 0.033 0.000 2.333 79 I HA -0.255 3.915 4.170 0.000 0.000 0.246 79 I C 2.205 178.327 176.117 0.008 0.000 1.106 79 I CA 1.274 62.586 61.300 0.020 0.000 1.411 79 I CB -0.210 37.819 38.000 0.048 0.000 1.082 79 I HN 0.244 nan 8.210 nan 0.000 0.420 80 D N 0.976 121.388 120.400 0.020 0.000 2.123 80 D HA -0.256 4.384 4.640 0.000 0.000 0.196 80 D C 1.719 178.028 176.300 0.015 0.000 0.992 80 D CA 1.582 55.591 54.000 0.016 0.000 0.833 80 D CB 0.005 40.819 40.800 0.024 0.000 0.954 80 D HN 0.207 nan 8.370 nan 0.000 0.455 81 D N -0.513 119.908 120.400 0.035 0.000 2.178 81 D HA -0.071 4.569 4.640 0.000 0.000 0.202 81 D C 2.184 178.451 176.300 -0.056 0.000 0.974 81 D CA 0.487 54.529 54.000 0.071 0.000 0.841 81 D CB -0.079 40.825 40.800 0.173 0.000 0.953 81 D HN 0.402 nan 8.370 nan 0.000 0.478 82 I N 0.989 121.443 120.570 -0.194 0.000 2.233 82 I HA -0.194 3.976 4.170 0.000 0.000 0.243 82 I C 2.148 178.141 176.117 -0.206 0.000 1.093 82 I CA 0.984 62.020 61.300 -0.440 0.000 1.380 82 I CB -0.112 37.715 38.000 -0.288 0.000 1.067 82 I HN -0.097 nan 8.210 nan 0.000 0.413 83 E N 0.550 120.692 120.200 -0.097 0.000 2.204 83 E HA -0.220 4.131 4.350 0.000 0.000 0.195 83 E C 0.943 177.521 176.600 -0.035 0.000 0.990 83 E CA 1.106 57.477 56.400 -0.048 0.000 0.821 83 E CB 0.006 29.696 29.700 -0.016 0.000 0.750 83 E HN 0.471 nan 8.360 nan 0.000 0.477 84 D N -0.348 120.037 120.400 -0.024 0.000 2.369 84 D HA -0.016 4.624 4.640 0.000 0.000 0.211 84 D C 0.004 176.307 176.300 0.006 0.000 1.077 84 D CA 0.050 54.051 54.000 0.002 0.000 0.842 84 D CB -0.077 40.742 40.800 0.031 0.000 0.947 84 D HN 0.131 nan 8.370 nan 0.000 0.509 85 N N 0.307 119.001 118.700 -0.009 0.000 2.727 85 N HA -0.225 4.515 4.740 0.000 0.000 0.249 85 N C -0.510 175.060 175.510 0.100 0.000 1.048 85 N CA 0.068 53.141 53.050 0.039 0.000 0.714 85 N CB -0.556 37.937 38.487 0.010 0.000 0.959 85 N HN 0.148 nan 8.380 nan 0.000 0.544 86 A N 0.950 123.859 122.820 0.147 0.000 2.409 86 A HA 0.353 4.673 4.320 0.000 0.000 0.267 86 A C -0.761 176.888 177.584 0.110 0.000 1.127 86 A CA -0.960 51.148 52.037 0.119 0.000 0.795 86 A CB 0.587 19.662 19.000 0.126 0.000 1.061 86 A HN 0.344 nan 8.150 nan 0.000 0.502 87 P HA 0.102 nan 4.420 nan 0.000 0.230 87 P C -0.146 177.137 177.300 -0.029 0.000 1.168 87 P CA 0.732 63.805 63.100 -0.045 0.000 0.793 87 P CB 0.200 31.847 31.700 -0.089 0.000 0.851 88 L N -0.865 120.374 121.223 0.027 0.000 2.409 88 L HA 0.658 4.998 4.340 0.000 0.000 0.262 88 L C -0.264 176.675 176.870 0.114 0.000 0.992 88 L CA -1.091 53.794 54.840 0.076 0.000 0.817 88 L CB 2.543 44.672 42.059 0.118 0.000 1.350 88 L HN -0.290 nan 8.230 nan 0.000 0.411 89 R N 1.425 121.983 120.500 0.098 0.000 2.522 89 R HA 0.496 4.836 4.340 0.000 0.000 0.283 89 R C -0.741 175.589 176.300 0.050 0.000 1.074 89 R CA -0.738 55.411 56.100 0.082 0.000 0.925 89 R CB 1.062 31.405 30.300 0.072 0.000 1.205 89 R HN 0.539 nan 8.270 nan 0.000 0.436 90 R N 3.320 123.846 120.500 0.044 0.000 3.525 90 R HA -0.210 4.130 4.340 0.000 0.000 0.276 90 R C 0.604 176.917 176.300 0.021 0.000 1.116 90 R CA 1.116 57.228 56.100 0.020 0.000 0.745 90 R CB -1.788 28.503 30.300 -0.014 0.000 1.185 90 R HN 1.276 nan 8.270 nan 0.000 0.454 91 G N -0.732 108.098 108.800 0.050 0.000 2.184 91 G HA2 -0.382 3.578 3.960 0.000 0.000 0.264 91 G HA3 -0.382 3.578 3.960 0.000 0.000 0.264 91 G C 0.003 174.935 174.900 0.053 0.000 0.975 91 G CA 0.962 46.096 45.100 0.055 0.000 0.642 91 G HN 0.642 nan 8.290 nan 0.000 0.536 92 Q N -0.723 119.108 119.800 0.051 0.000 2.496 92 Q HA 0.724 5.064 4.340 0.000 0.000 0.286 92 Q C -0.356 175.697 176.000 0.090 0.000 1.103 92 Q CA -0.715 55.127 55.803 0.066 0.000 0.813 92 Q CB 0.854 29.627 28.738 0.059 0.000 1.444 92 Q HN 0.077 nan 8.270 nan 0.000 0.443 93 T N 2.461 117.067 114.554 0.086 0.000 2.946 93 T HA 0.093 4.443 4.350 0.000 0.000 0.311 93 T C 0.089 174.837 174.700 0.079 0.000 1.063 93 T CA 0.363 62.478 62.100 0.026 0.000 1.139 93 T CB 0.159 68.993 68.868 -0.056 0.000 0.994 93 T HN 0.662 nan 8.240 nan 0.000 0.547 94 T N 1.333 115.870 114.554 -0.029 0.000 2.918 94 T HA 0.130 4.480 4.350 0.000 0.000 0.302 94 T C 1.592 176.247 174.700 -0.075 0.000 1.045 94 T CA -0.821 61.275 62.100 -0.008 0.000 1.114 94 T CB 0.744 69.573 68.868 -0.066 0.000 0.965 94 T HN 0.410 nan 8.240 nan 0.000 0.540 95 S N 1.456 117.233 115.700 0.129 0.000 2.387 95 S HA -0.201 4.269 4.470 0.000 0.000 0.230 95 S C 1.790 176.456 174.600 0.109 0.000 1.035 95 S CA 1.867 60.163 58.200 0.160 0.000 1.014 95 S CB -0.743 62.681 63.200 0.373 0.000 0.836 95 S HN 1.066 nan 8.310 nan 0.000 0.466 96 H N 0.511 119.633 119.070 0.087 0.000 2.457 96 H HA 0.170 4.726 4.556 -0.000 0.000 0.294 96 H C 1.687 177.011 175.328 -0.006 0.000 1.064 96 H CA 0.944 57.029 56.048 0.062 0.000 1.330 96 H CB -0.459 29.334 29.762 0.052 0.000 1.395 96 H HN 0.296 nan 8.280 nan 0.000 0.541 97 L N -0.152 120.792 121.223 -0.464 0.000 2.313 97 L HA 0.028 4.368 4.340 0.000 0.000 0.214 97 L C 1.944 178.644 176.870 -0.284 0.000 1.119 97 L CA 0.620 55.262 54.840 -0.331 0.000 0.809 97 L CB -0.099 41.744 42.059 -0.360 0.000 0.933 97 L HN 0.355 nan 8.230 nan 0.000 0.449 98 I N -1.451 118.876 120.570 -0.404 0.000 2.385 98 I HA -0.143 4.027 4.170 0.000 0.000 0.244 98 I C 1.651 177.381 176.117 -0.644 0.000 1.089 98 I CA 1.198 62.109 61.300 -0.649 0.000 1.410 98 I CB -0.031 37.297 38.000 -1.120 0.000 1.117 98 I HN 0.040 nan 8.210 nan 0.000 0.429 99 F N 0.936 120.841 119.950 -0.074 0.000 2.749 99 F HA 0.422 4.950 4.527 0.000 0.000 0.300 99 F C 1.108 176.911 175.800 0.005 0.000 1.103 99 F CA 0.214 58.198 58.000 -0.027 0.000 1.342 99 F CB 0.023 39.017 39.000 -0.010 0.000 1.098 99 F HN 0.101 nan 8.300 nan 0.000 0.586 100 G N 0.209 109.088 108.800 0.132 0.000 2.697 100 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 100 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 100 G C 0.261 175.254 174.900 0.156 0.000 1.179 100 G CA -0.632 44.538 45.100 0.117 0.000 0.765 100 G HN -0.123 nan 8.290 nan 0.000 0.649 101 V N 2.584 122.581 119.914 0.138 0.000 2.332 101 V HA -0.135 3.985 4.120 0.000 0.000 0.248 101 V C 0.683 176.827 176.094 0.084 0.000 1.055 101 V CA 2.928 65.295 62.300 0.112 0.000 1.038 101 V CB -1.071 30.784 31.823 0.053 0.000 0.651 101 V HN 0.671 nan 8.190 nan 0.000 0.450 102 P HA -0.107 nan 4.420 nan 0.000 0.214 102 P C 2.026 179.365 177.300 0.065 0.000 1.163 102 P CA 1.814 64.950 63.100 0.059 0.000 0.883 102 P CB -0.129 31.601 31.700 0.050 0.000 0.788 103 S N -1.175 114.573 115.700 0.082 0.000 2.399 103 S HA -0.120 4.350 4.470 0.000 0.000 0.231 103 S C 1.874 176.520 174.600 0.077 0.000 1.022 103 S CA 1.765 60.009 58.200 0.073 0.000 0.983 103 S CB -1.336 61.915 63.200 0.085 0.000 0.803 103 S HN 0.291 nan 8.310 nan 0.000 0.480 104 T N 2.434 117.056 114.554 0.113 0.000 2.812 104 T HA 0.100 4.450 4.350 0.000 0.000 0.264 104 T C 1.743 176.488 174.700 0.074 0.000 1.042 104 T CA 0.843 63.015 62.100 0.120 0.000 1.140 104 T CB -0.315 68.666 68.868 0.188 0.000 0.870 104 T HN 0.306 nan 8.240 nan 0.000 0.445 105 I N 1.576 122.180 120.570 0.056 0.000 2.163 105 I HA -0.215 3.956 4.170 0.000 0.000 0.243 105 I C 2.591 178.724 176.117 0.026 0.000 1.085 105 I CA 1.325 62.643 61.300 0.030 0.000 1.347 105 I CB -0.394 37.626 38.000 0.033 0.000 1.044 105 I HN 0.235 nan 8.210 nan 0.000 0.408 106 N N 0.348 119.071 118.700 0.039 0.000 2.084 106 N HA -0.174 4.566 4.740 0.000 0.000 0.190 106 N C 1.731 177.277 175.510 0.060 0.000 1.030 106 N CA 2.121 55.196 53.050 0.041 0.000 0.849 106 N CB -0.084 38.416 38.487 0.022 0.000 1.012 106 N HN 0.165 nan 8.380 nan 0.000 0.423 107 T N -0.226 114.366 114.554 0.062 0.000 2.746 107 T HA -0.069 4.281 4.350 0.000 0.000 0.267 107 T C 1.836 176.585 174.700 0.081 0.000 1.039 107 T CA 1.291 63.457 62.100 0.111 0.000 1.142 107 T CB -0.621 68.305 68.868 0.096 0.000 0.866 107 T HN 0.432 nan 8.240 nan 0.000 0.444 108 A N 2.063 124.881 122.820 -0.003 0.000 1.883 108 A HA -0.175 4.145 4.320 0.000 0.000 0.217 108 A C 2.159 179.485 177.584 -0.429 0.000 1.186 108 A CA 1.915 53.852 52.037 -0.167 0.000 0.624 108 A CB -0.892 18.001 19.000 -0.178 0.000 0.822 108 A HN 0.624 nan 8.150 nan 0.000 0.444 109 N N -1.946 116.586 118.700 -0.280 0.000 2.120 109 N HA -0.193 4.547 4.740 0.000 0.000 0.188 109 N C 1.777 177.347 175.510 0.101 0.000 1.024 109 N CA 1.416 54.347 53.050 -0.199 0.000 0.852 109 N CB -0.309 38.224 38.487 0.078 0.000 1.003 109 N HN 0.608 nan 8.380 nan 0.000 0.424 110 Y N 1.850 122.163 120.300 0.022 0.000 2.114 110 Y HA -0.187 4.363 4.550 0.000 0.000 0.282 110 Y C 2.134 178.065 175.900 0.052 0.000 1.165 110 Y CA 1.459 59.608 58.100 0.082 0.000 1.148 110 Y CB -0.238 38.219 38.460 -0.005 0.000 0.972 110 Y HN 0.025 nan 8.280 nan 0.000 0.504 111 M N -0.937 118.548 119.600 -0.191 0.000 2.296 111 M HA -0.223 4.257 4.480 0.000 0.000 0.265 111 M C 2.034 178.266 176.300 -0.114 0.000 1.064 111 M CA 1.174 56.277 55.300 -0.328 0.000 1.109 111 M CB -1.632 30.736 32.600 -0.386 0.000 1.396 111 M HN 0.476 nan 8.290 nan 0.000 0.430 112 Y N -1.128 119.084 120.300 -0.147 0.000 2.181 112 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 112 Y C 2.136 177.903 175.900 -0.220 0.000 1.146 112 Y CA 0.739 58.710 58.100 -0.216 0.000 1.164 112 Y CB -0.363 37.856 38.460 -0.401 0.000 0.982 112 Y HN 0.071 nan 8.280 nan 0.000 0.515 113 F N -0.688 119.347 119.950 0.142 0.000 2.367 113 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 113 F C 2.187 177.940 175.800 -0.079 0.000 1.094 113 F CA 0.435 58.463 58.000 0.046 0.000 1.409 113 F CB -0.135 38.887 39.000 0.036 0.000 1.064 113 F HN -0.137 nan 8.300 nan 0.000 0.528 114 R N 0.474 120.925 120.500 -0.082 0.000 2.092 114 R HA -0.019 4.321 4.340 0.000 0.000 0.231 114 R C 2.357 178.611 176.300 -0.078 0.000 1.119 114 R CA 1.137 57.128 56.100 -0.181 0.000 0.970 114 R CB -1.133 28.930 30.300 -0.395 0.000 0.864 114 R HN 0.300 nan 8.270 nan 0.000 0.440 115 A N 1.317 124.128 122.820 -0.014 0.000 1.898 115 A HA -0.139 4.181 4.320 0.000 0.000 0.216 115 A C 2.240 179.830 177.584 0.009 0.000 1.181 115 A CA 1.358 53.433 52.037 0.063 0.000 0.620 115 A CB -0.450 18.659 19.000 0.182 0.000 0.819 115 A HN 0.279 nan 8.150 nan 0.000 0.442 116 M N -0.818 118.752 119.600 -0.049 0.000 2.080 116 M HA -0.277 4.203 4.480 0.000 0.000 0.260 116 M C 2.363 178.505 176.300 -0.263 0.000 1.068 116 M CA 2.392 57.413 55.300 -0.465 0.000 1.109 116 M CB -0.257 32.200 32.600 -0.239 0.000 1.342 116 M HN 0.598 nan 8.290 nan 0.000 0.405 117 Q N 0.314 120.055 119.800 -0.097 0.000 2.135 117 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 117 Q C 1.910 177.882 176.000 -0.046 0.000 0.981 117 Q CA 1.774 57.545 55.803 -0.053 0.000 0.856 117 Q CB -0.242 28.476 28.738 -0.034 0.000 0.902 117 Q HN 0.634 nan 8.270 nan 0.000 0.425 118 L N -0.413 120.780 121.223 -0.050 0.000 2.265 118 L HA -0.166 4.174 4.340 0.000 0.000 0.215 118 L C 2.194 179.055 176.870 -0.015 0.000 1.117 118 L CA 0.361 55.187 54.840 -0.024 0.000 0.782 118 L CB -0.246 41.807 42.059 -0.010 0.000 0.914 118 L HN 0.143 nan 8.230 nan 0.000 0.441 119 V N -0.254 119.627 119.914 -0.056 0.000 2.469 119 V HA -0.286 3.834 4.120 0.000 0.000 0.251 119 V C 2.538 178.699 176.094 0.113 0.000 1.064 119 V CA 2.027 64.307 62.300 -0.033 0.000 1.066 119 V CB -0.659 31.050 31.823 -0.191 0.000 0.667 119 V HN 0.676 nan 8.190 nan 0.000 0.461 120 S N -0.598 115.198 115.700 0.160 0.000 2.555 120 S HA -0.144 4.326 4.470 0.000 0.000 0.230 120 S C 1.619 176.245 174.600 0.042 0.000 0.978 120 S CA 0.764 59.054 58.200 0.149 0.000 0.934 120 S CB -0.340 62.844 63.200 -0.025 0.000 0.766 120 S HN 0.726 nan 8.310 nan 0.000 0.533 121 Q N 0.155 119.975 119.800 0.034 0.000 2.403 121 Q HA 0.305 4.645 4.340 0.000 0.000 0.203 121 Q C 1.492 177.509 176.000 0.029 0.000 0.932 121 Q CA 0.216 56.029 55.803 0.017 0.000 0.945 121 Q CB -0.184 28.560 28.738 0.010 0.000 1.045 121 Q HN 0.579 nan 8.270 nan 0.000 0.511 122 L N -0.356 120.898 121.223 0.051 0.000 2.341 122 L HA 0.048 4.388 4.340 0.000 0.000 0.214 122 L C 0.313 177.213 176.870 0.051 0.000 1.115 122 L CA 0.696 55.565 54.840 0.048 0.000 0.820 122 L CB 0.380 42.469 42.059 0.049 0.000 0.944 122 L HN 0.069 nan 8.230 nan 0.000 0.452 123 T N -3.227 111.366 114.554 0.065 0.000 2.775 123 T HA 0.177 4.527 4.350 0.000 0.000 0.320 123 T C 0.347 175.065 174.700 0.031 0.000 1.597 123 T CA -0.160 61.972 62.100 0.054 0.000 1.022 123 T CB 1.778 70.696 68.868 0.083 0.000 1.485 123 T HN -0.029 nan 8.240 nan 0.000 0.494 124 T N -2.076 112.485 114.554 0.012 0.000 3.040 124 T HA 0.289 4.639 4.350 0.000 0.000 0.266 124 T C 0.144 174.841 174.700 -0.004 0.000 1.005 124 T CA -0.316 61.773 62.100 -0.019 0.000 0.906 124 T CB -0.140 68.716 68.868 -0.020 0.000 1.082 124 T HN 0.409 nan 8.240 nan 0.000 0.531 125 K N 2.421 122.839 120.400 0.030 0.000 2.284 125 K HA 0.288 4.608 4.320 0.000 0.000 0.287 125 K C 0.711 177.360 176.600 0.082 0.000 1.081 125 K CA -0.503 55.809 56.287 0.043 0.000 0.910 125 K CB 1.108 33.635 32.500 0.044 0.000 1.088 125 K HN -0.018 nan 8.250 nan 0.000 0.478 126 E N 2.491 122.732 120.200 0.069 0.000 2.130 126 E HA -0.174 4.176 4.350 0.000 0.000 0.196 126 E C -0.932 175.772 176.600 0.172 0.000 0.998 126 E CA 1.643 58.113 56.400 0.117 0.000 0.806 126 E CB -0.982 28.761 29.700 0.072 0.000 0.738 126 E HN 0.535 nan 8.360 nan 0.000 0.459 127 P HA -0.090 nan 4.420 nan 0.000 0.217 127 P C 1.738 179.100 177.300 0.103 0.000 1.154 127 P CA 0.569 63.722 63.100 0.088 0.000 0.841 127 P CB -0.069 31.655 31.700 0.040 0.000 0.788 128 L N -1.194 120.088 121.223 0.097 0.000 2.056 128 L HA -0.145 4.195 4.340 0.000 0.000 0.207 128 L C 2.424 179.355 176.870 0.101 0.000 1.078 128 L CA 1.711 56.601 54.840 0.082 0.000 0.749 128 L CB -1.690 40.412 42.059 0.071 0.000 0.901 128 L HN -0.114 nan 8.230 nan 0.000 0.433 129 Y N -0.536 119.788 120.300 0.039 0.000 2.128 129 Y HA -0.332 4.218 4.550 0.000 0.000 0.284 129 Y C 2.866 178.794 175.900 0.046 0.000 1.154 129 Y CA 2.350 60.463 58.100 0.022 0.000 1.149 129 Y CB -0.628 37.835 38.460 0.004 0.000 0.976 129 Y HN 0.435 nan 8.280 nan 0.000 0.505 130 H N 0.358 119.400 119.070 -0.047 0.000 2.421 130 H HA -0.135 4.421 4.556 0.000 0.000 0.298 130 H C 1.565 176.816 175.328 -0.128 0.000 1.087 130 H CA 1.817 57.804 56.048 -0.101 0.000 1.330 130 H CB -0.136 29.636 29.762 0.017 0.000 1.388 130 H HN 0.409 nan 8.280 nan 0.000 0.526 131 N N 0.393 119.154 118.700 0.100 0.000 2.216 131 N HA -0.072 4.668 4.740 0.000 0.000 0.183 131 N C 2.384 177.883 175.510 -0.017 0.000 1.017 131 N CA 0.567 53.649 53.050 0.054 0.000 0.861 131 N CB -0.349 38.157 38.487 0.031 0.000 0.986 131 N HN 0.348 nan 8.380 nan 0.000 0.428 132 L N 0.365 121.535 121.223 -0.088 0.000 2.056 132 L HA -0.071 4.269 4.340 0.000 0.000 0.207 132 L C 1.947 178.728 176.870 -0.149 0.000 1.078 132 L CA 0.718 55.494 54.840 -0.107 0.000 0.749 132 L CB -0.324 41.658 42.059 -0.128 0.000 0.901 132 L HN 0.110 nan 8.230 nan 0.000 0.433 133 I N -0.136 120.236 120.570 -0.331 0.000 2.315 133 I HA -0.213 3.957 4.170 0.000 0.000 0.248 133 I C 2.519 178.578 176.117 -0.097 0.000 1.117 133 I CA 1.534 62.636 61.300 -0.329 0.000 1.404 133 I CB -1.149 36.512 38.000 -0.566 0.000 1.071 133 I HN 0.273 nan 8.210 nan 0.000 0.419 134 T N 1.375 115.890 114.554 -0.066 0.000 2.746 134 T HA -0.092 4.258 4.350 0.000 0.000 0.267 134 T C 2.071 176.796 174.700 0.042 0.000 1.039 134 T CA 1.186 63.298 62.100 0.019 0.000 1.142 134 T CB -0.153 68.761 68.868 0.078 0.000 0.866 134 T HN 0.203 nan 8.240 nan 0.000 0.444 135 I N 0.322 120.917 120.570 0.040 0.000 2.179 135 I HA -0.141 4.029 4.170 0.000 0.000 0.242 135 I C 2.102 178.263 176.117 0.073 0.000 1.088 135 I CA 1.384 62.711 61.300 0.044 0.000 1.357 135 I CB -0.416 37.605 38.000 0.036 0.000 1.051 135 I HN 0.168 nan 8.210 nan 0.000 0.409 136 F N 2.044 121.948 119.950 -0.078 0.000 2.065 136 F HA -0.360 4.167 4.527 0.000 0.000 0.298 136 F C 2.454 178.201 175.800 -0.089 0.000 1.112 136 F CA 2.179 60.127 58.000 -0.087 0.000 1.212 136 F CB -0.391 38.546 39.000 -0.105 0.000 0.975 136 F HN 0.076 nan 8.300 nan 0.000 0.476 137 N N 0.636 119.472 118.700 0.227 0.000 2.120 137 N HA -0.198 4.542 4.740 0.000 0.000 0.188 137 N C 1.771 177.266 175.510 -0.026 0.000 1.024 137 N CA 1.898 55.003 53.050 0.091 0.000 0.852 137 N CB -0.336 38.212 38.487 0.101 0.000 1.003 137 N HN 0.531 nan 8.380 nan 0.000 0.424 138 E N 0.027 120.221 120.200 -0.011 0.000 2.051 138 E HA -0.148 4.203 4.350 0.000 0.000 0.192 138 E C 1.591 178.157 176.600 -0.057 0.000 0.991 138 E CA 0.970 57.355 56.400 -0.025 0.000 0.799 138 E CB 0.004 29.700 29.700 -0.006 0.000 0.748 138 E HN 0.379 nan 8.360 nan 0.000 0.449 139 E N 0.439 120.589 120.200 -0.082 0.000 2.208 139 E HA -0.103 4.248 4.350 0.000 0.000 0.193 139 E C 2.205 178.712 176.600 -0.154 0.000 0.988 139 E CA 0.477 56.814 56.400 -0.104 0.000 0.828 139 E CB -0.035 29.607 29.700 -0.097 0.000 0.763 139 E HN 0.307 nan 8.360 nan 0.000 0.478 140 L N 0.362 121.442 121.223 -0.237 0.000 2.109 140 L HA -0.080 4.261 4.340 0.000 0.000 0.207 140 L C 2.443 179.287 176.870 -0.044 0.000 1.086 140 L CA 0.613 55.315 54.840 -0.230 0.000 0.760 140 L CB -0.211 41.581 42.059 -0.444 0.000 0.910 140 L HN 0.069 nan 8.230 nan 0.000 0.437 141 I N -0.027 120.497 120.570 -0.077 0.000 2.226 141 I HA -0.301 3.869 4.170 0.000 0.000 0.245 141 I C 2.124 178.236 176.117 -0.008 0.000 1.100 141 I CA 1.075 62.352 61.300 -0.038 0.000 1.374 141 I CB -0.279 37.694 38.000 -0.045 0.000 1.057 141 I HN 0.371 nan 8.210 nan 0.000 0.413 142 N N 0.676 119.356 118.700 -0.034 0.000 2.142 142 N HA -0.175 4.565 4.740 0.000 0.000 0.186 142 N C 1.798 177.277 175.510 -0.051 0.000 1.023 142 N CA 1.080 54.107 53.050 -0.039 0.000 0.852 142 N CB -0.569 37.892 38.487 -0.043 0.000 0.998 142 N HN 0.217 nan 8.380 nan 0.000 0.424 143 L N 1.490 122.671 121.223 -0.072 0.000 2.012 143 L HA -0.166 4.174 4.340 0.000 0.000 0.210 143 L C 2.066 178.832 176.870 -0.173 0.000 1.073 143 L CA 1.870 56.629 54.840 -0.134 0.000 0.748 143 L CB -0.873 41.066 42.059 -0.199 0.000 0.891 143 L HN 0.284 nan 8.230 nan 0.000 0.431 144 H N -0.496 118.508 119.070 -0.109 0.000 2.389 144 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 144 H C 2.390 177.670 175.328 -0.079 0.000 1.081 144 H CA 1.526 57.523 56.048 -0.085 0.000 1.345 144 H CB 0.106 29.817 29.762 -0.085 0.000 1.393 144 H HN 0.400 nan 8.280 nan 0.000 0.520 145 R N -0.002 120.508 120.500 0.017 0.000 2.073 145 R HA -0.085 4.255 4.340 0.000 0.000 0.234 145 R C 2.704 178.946 176.300 -0.097 0.000 1.134 145 R CA 1.081 57.158 56.100 -0.038 0.000 0.952 145 R CB -0.375 29.901 30.300 -0.039 0.000 0.850 145 R HN 0.264 nan 8.270 nan 0.000 0.433 146 G N 0.270 109.005 108.800 -0.108 0.000 2.402 146 G HA2 -0.319 3.641 3.960 0.000 0.000 0.216 146 G HA3 -0.319 3.641 3.960 0.000 0.000 0.216 146 G C 1.365 176.156 174.900 -0.182 0.000 1.162 146 G CA 0.570 45.577 45.100 -0.155 0.000 0.777 146 G HN 0.254 nan 8.290 nan 0.000 0.539 147 Q N 0.686 120.400 119.800 -0.142 0.000 2.170 147 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 147 Q C 2.484 178.418 176.000 -0.110 0.000 0.976 147 Q CA 1.938 57.667 55.803 -0.124 0.000 0.858 147 Q CB -0.828 27.832 28.738 -0.130 0.000 0.907 147 Q HN 0.307 nan 8.270 nan 0.000 0.433 148 G N 0.455 109.199 108.800 -0.094 0.000 2.418 148 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 148 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 148 G C 1.330 176.154 174.900 -0.128 0.000 1.158 148 G CA 0.902 45.966 45.100 -0.060 0.000 0.771 148 G HN 0.378 nan 8.290 nan 0.000 0.545 149 L N 0.011 121.055 121.223 -0.299 0.000 2.072 149 L HA -0.029 4.311 4.340 0.000 0.000 0.205 149 L C 2.565 178.934 176.870 -0.835 0.000 1.079 149 L CA 1.188 55.642 54.840 -0.643 0.000 0.752 149 L CB -0.367 41.189 42.059 -0.838 0.000 0.906 149 L HN 0.142 nan 8.230 nan 0.000 0.436 150 D N 0.578 120.653 120.400 -0.541 0.000 2.104 150 D HA -0.181 4.459 4.640 0.000 0.000 0.194 150 D C 2.189 178.457 176.300 -0.053 0.000 0.994 150 D CA 1.338 55.184 54.000 -0.256 0.000 0.830 150 D CB 0.018 40.750 40.800 -0.114 0.000 0.959 150 D HN 0.227 nan 8.370 nan 0.000 0.452 151 I N -0.542 120.003 120.570 -0.041 0.000 2.179 151 I HA -0.272 3.898 4.170 0.000 0.000 0.242 151 I C 2.162 178.343 176.117 0.106 0.000 1.088 151 I CA 0.839 62.161 61.300 0.036 0.000 1.357 151 I CB -0.348 37.675 38.000 0.039 0.000 1.051 151 I HN 0.072 nan 8.210 nan 0.000 0.409 152 Y N 1.053 121.378 120.300 0.042 0.000 2.097 152 Y HA -0.305 4.245 4.550 0.000 0.000 0.282 152 Y C 2.338 178.456 175.900 0.365 0.000 1.152 152 Y CA 1.830 60.065 58.100 0.225 0.000 1.136 152 Y CB -0.258 38.236 38.460 0.056 0.000 0.975 152 Y HN 0.110 nan 8.280 nan 0.000 0.498 153 W N 0.636 122.125 121.300 0.316 0.000 2.321 153 W HA -0.228 4.432 4.660 -0.000 0.000 0.306 153 W C 2.721 179.295 176.519 0.092 0.000 1.217 153 W CA 1.733 59.207 57.345 0.216 0.000 1.257 153 W CB -1.322 28.242 29.460 0.173 0.000 1.145 153 W HN 0.161 nan 8.180 nan 0.000 0.509 154 R N 0.514 121.180 120.500 0.275 0.000 2.066 154 R HA -0.138 4.202 4.340 0.000 0.000 0.232 154 R C 1.543 177.832 176.300 -0.019 0.000 1.131 154 R CA 2.014 58.183 56.100 0.115 0.000 0.955 154 R CB -0.481 29.872 30.300 0.088 0.000 0.851 154 R HN -0.070 nan 8.270 nan 0.000 0.432 155 D N -0.603 119.732 120.400 -0.108 0.000 2.269 155 D HA -0.079 4.561 4.640 0.000 0.000 0.208 155 D C 0.624 176.510 176.300 -0.690 0.000 0.963 155 D CA 0.982 54.753 54.000 -0.382 0.000 0.864 155 D CB 0.113 40.640 40.800 -0.455 0.000 0.936 155 D HN 0.246 nan 8.370 nan 0.000 0.505 156 F N -0.080 119.735 119.950 -0.224 0.000 2.654 156 F HA 0.245 4.772 4.527 0.000 0.000 0.303 156 F C 0.501 176.263 175.800 -0.063 0.000 1.099 156 F CA -0.779 57.091 58.000 -0.217 0.000 1.270 156 F CB 0.125 38.819 39.000 -0.509 0.000 1.024 156 F HN -0.180 nan 8.300 nan 0.000 0.548 157 L N 4.164 125.414 121.223 0.046 0.000 2.514 157 L HA 0.128 4.468 4.340 0.000 0.000 0.280 157 L C -1.336 175.553 176.870 0.031 0.000 1.223 157 L CA -0.723 54.151 54.840 0.057 0.000 0.864 157 L CB 0.252 42.325 42.059 0.024 0.000 1.118 157 L HN -0.103 nan 8.230 nan 0.000 0.494 158 P HA 0.032 nan 4.420 nan 0.000 0.249 158 P C 0.504 177.853 177.300 0.082 0.000 1.583 158 P CA -0.039 63.091 63.100 0.050 0.000 0.988 158 P CB 0.283 32.004 31.700 0.034 0.000 1.530 159 E N 0.753 121.029 120.200 0.128 0.000 2.085 159 E HA -0.104 4.246 4.350 0.000 0.000 0.194 159 E C 0.107 176.791 176.600 0.139 0.000 0.994 159 E CA 0.935 57.427 56.400 0.154 0.000 0.801 159 E CB 0.022 29.866 29.700 0.239 0.000 0.743 159 E HN 0.338 nan 8.360 nan 0.000 0.453 160 I N 1.618 122.278 120.570 0.149 0.000 2.499 160 I HA 0.229 4.399 4.170 0.000 0.000 0.288 160 I C -0.826 175.245 176.117 -0.076 0.000 1.048 160 I CA -0.812 60.523 61.300 0.059 0.000 1.062 160 I CB 2.137 40.224 38.000 0.144 0.000 1.238 160 I HN -0.038 nan 8.210 nan 0.000 0.426 161 I N 7.886 128.380 120.570 -0.127 0.000 2.330 161 I HA 0.323 4.493 4.170 0.000 0.000 0.286 161 I C -1.999 173.933 176.117 -0.308 0.000 1.025 161 I CA -2.228 58.967 61.300 -0.175 0.000 1.197 161 I CB 0.667 38.625 38.000 -0.070 0.000 1.358 161 I HN 0.268 nan 8.210 nan 0.000 0.467 162 P HA 0.201 nan 4.420 nan 0.000 0.274 162 P C 0.051 177.148 177.300 -0.340 0.000 1.231 162 P CA -0.062 62.656 63.100 -0.636 0.000 0.790 162 P CB 0.781 31.694 31.700 -1.312 0.000 0.951 163 T N -1.961 112.458 114.554 -0.225 0.000 2.824 163 T HA 0.094 4.444 4.350 0.000 0.000 0.277 163 T C 1.325 175.963 174.700 -0.104 0.000 0.975 163 T CA -0.399 61.614 62.100 -0.144 0.000 0.966 163 T CB 0.741 69.562 68.868 -0.077 0.000 1.054 163 T HN 0.506 nan 8.240 nan 0.000 0.533 164 Q N -0.072 119.666 119.800 -0.103 0.000 2.096 164 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 164 Q C 2.172 178.247 176.000 0.126 0.000 0.982 164 Q CA 2.067 57.831 55.803 -0.064 0.000 0.850 164 Q CB -0.201 28.492 28.738 -0.076 0.000 0.901 164 Q HN 0.921 nan 8.270 nan 0.000 0.422 165 E N -0.151 120.113 120.200 0.108 0.000 2.077 165 E HA -0.215 4.135 4.350 0.000 0.000 0.193 165 E C 1.972 178.669 176.600 0.161 0.000 0.989 165 E CA 1.387 57.873 56.400 0.143 0.000 0.800 165 E CB -0.088 29.672 29.700 0.100 0.000 0.746 165 E HN 0.448 nan 8.360 nan 0.000 0.452 166 M N -0.410 119.269 119.600 0.132 0.000 2.175 166 M HA -0.125 4.355 4.480 0.000 0.000 0.264 166 M C 2.126 178.637 176.300 0.352 0.000 1.063 166 M CA 1.367 56.784 55.300 0.196 0.000 1.119 166 M CB -0.303 32.344 32.600 0.077 0.000 1.377 166 M HN 0.248 nan 8.290 nan 0.000 0.415 167 Y N 1.258 121.662 120.300 0.173 0.000 2.145 167 Y HA -0.193 4.356 4.550 -0.000 0.000 0.286 167 Y C 1.864 177.922 175.900 0.263 0.000 1.145 167 Y CA 1.635 59.905 58.100 0.284 0.000 1.148 167 Y CB -0.206 38.339 38.460 0.141 0.000 0.981 167 Y HN 0.056 nan 8.280 nan 0.000 0.507 168 L N 0.314 121.749 121.223 0.353 0.000 2.083 168 L HA -0.261 4.079 4.340 0.000 0.000 0.209 168 L C 2.107 179.031 176.870 0.091 0.000 1.083 168 L CA 1.341 56.323 54.840 0.237 0.000 0.752 168 L CB -0.679 41.568 42.059 0.314 0.000 0.899 168 L HN 0.291 nan 8.230 nan 0.000 0.433 169 N N -0.329 118.439 118.700 0.114 0.000 2.188 169 N HA -0.178 4.562 4.740 0.000 0.000 0.184 169 N C 1.824 177.346 175.510 0.020 0.000 1.018 169 N CA 1.114 54.207 53.050 0.073 0.000 0.858 169 N CB -0.218 38.329 38.487 0.099 0.000 0.989 169 N HN 0.266 nan 8.380 nan 0.000 0.426 170 M N 0.781 120.394 119.600 0.021 0.000 2.132 170 M HA -0.056 4.424 4.480 0.000 0.000 0.263 170 M C 1.560 177.772 176.300 -0.147 0.000 1.065 170 M CA 1.180 56.427 55.300 -0.089 0.000 1.122 170 M CB -0.454 32.074 32.600 -0.120 0.000 1.365 170 M HN -0.131 nan 8.290 nan 0.000 0.411 171 V N 0.925 120.719 119.914 -0.201 0.000 2.407 171 V HA -0.291 3.830 4.120 0.000 0.000 0.248 171 V C 2.733 178.765 176.094 -0.103 0.000 1.055 171 V CA 1.407 63.597 62.300 -0.182 0.000 1.049 171 V CB -0.736 30.957 31.823 -0.216 0.000 0.662 171 V HN 0.464 nan 8.190 nan 0.000 0.455 172 M N -0.179 119.379 119.600 -0.070 0.000 2.202 172 M HA -0.160 4.320 4.480 0.000 0.000 0.262 172 M C 2.034 178.300 176.300 -0.056 0.000 1.063 172 M CA 1.599 56.866 55.300 -0.055 0.000 1.097 172 M CB -1.193 31.393 32.600 -0.023 0.000 1.382 172 M HN 0.485 nan 8.290 nan 0.000 0.413 173 N N -0.202 118.462 118.700 -0.060 0.000 2.197 173 N HA -0.109 4.631 4.740 0.000 0.000 0.184 173 N C 1.731 177.200 175.510 -0.069 0.000 1.030 173 N CA 0.916 53.930 53.050 -0.060 0.000 0.851 173 N CB -0.010 38.437 38.487 -0.067 0.000 1.003 173 N HN 0.380 nan 8.380 nan 0.000 0.430 174 K N 0.796 121.146 120.400 -0.084 0.000 1.968 174 K HA -0.042 4.278 4.320 0.000 0.000 0.215 174 K C 1.897 178.474 176.600 -0.038 0.000 1.040 174 K CA 1.619 57.860 56.287 -0.077 0.000 0.959 174 K CB -0.231 32.216 32.500 -0.089 0.000 0.740 174 K HN -0.037 nan 8.250 nan 0.000 0.443 175 T N 0.082 114.619 114.554 -0.027 0.000 2.821 175 T HA -0.066 4.284 4.350 0.000 0.000 0.267 175 T C 1.757 176.457 174.700 -0.000 0.000 1.046 175 T CA 1.211 63.322 62.100 0.018 0.000 1.139 175 T CB -0.536 68.331 68.868 -0.002 0.000 0.871 175 T HN 0.575 nan 8.240 nan 0.000 0.454 176 G N 1.071 109.825 108.800 -0.077 0.000 2.450 176 G HA2 -0.095 3.865 3.960 0.000 0.000 0.220 176 G HA3 -0.095 3.865 3.960 0.000 0.000 0.220 176 G C 1.700 176.610 174.900 0.017 0.000 1.130 176 G CA 0.999 46.057 45.100 -0.070 0.000 0.760 176 G HN 0.561 nan 8.290 nan 0.000 0.557 177 G N 0.827 109.626 108.800 -0.002 0.000 2.491 177 G HA2 -0.225 3.736 3.960 0.000 0.000 0.218 177 G HA3 -0.225 3.736 3.960 0.000 0.000 0.218 177 G C 1.692 176.587 174.900 -0.009 0.000 1.180 177 G CA 0.783 45.871 45.100 -0.021 0.000 0.774 177 G HN 0.381 nan 8.290 nan 0.000 0.562 178 L N -0.931 120.305 121.223 0.021 0.000 2.179 178 L HA 0.131 4.471 4.340 0.000 0.000 0.208 178 L C 2.777 179.636 176.870 -0.019 0.000 1.096 178 L CA 0.753 55.576 54.840 -0.028 0.000 0.779 178 L CB -0.412 41.605 42.059 -0.068 0.000 0.922 178 L HN 0.224 nan 8.230 nan 0.000 0.443 179 F N 0.297 120.172 119.950 -0.126 0.000 2.102 179 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 179 F C 2.793 178.545 175.800 -0.080 0.000 1.105 179 F CA 1.282 59.210 58.000 -0.120 0.000 1.239 179 F CB -0.206 38.715 39.000 -0.133 0.000 0.991 179 F HN -0.048 nan 8.300 nan 0.000 0.474 180 R N -0.146 120.433 120.500 0.131 0.000 2.092 180 R HA -0.153 4.187 4.340 0.000 0.000 0.231 180 R C 2.118 178.432 176.300 0.022 0.000 1.119 180 R CA 1.217 57.352 56.100 0.059 0.000 0.970 180 R CB -0.720 29.597 30.300 0.029 0.000 0.864 180 R HN 0.263 nan 8.270 nan 0.000 0.440 181 L N 0.830 122.051 121.223 -0.004 0.000 2.012 181 L HA -0.190 4.150 4.340 0.000 0.000 0.210 181 L C 1.923 178.784 176.870 -0.015 0.000 1.073 181 L CA 2.001 56.826 54.840 -0.025 0.000 0.748 181 L CB -0.722 41.294 42.059 -0.070 0.000 0.891 181 L HN 0.059 nan 8.230 nan 0.000 0.431 182 T N 0.069 114.602 114.554 -0.035 0.000 2.622 182 T HA -0.235 4.115 4.350 0.000 0.000 0.266 182 T C 1.791 176.487 174.700 -0.008 0.000 1.047 182 T CA 1.958 64.035 62.100 -0.039 0.000 1.159 182 T CB -0.585 68.227 68.868 -0.094 0.000 0.863 182 T HN 0.363 nan 8.240 nan 0.000 0.422 183 L N 1.215 122.444 121.223 0.010 0.000 2.012 183 L HA -0.061 4.279 4.340 0.000 0.000 0.210 183 L C 2.520 179.407 176.870 0.029 0.000 1.073 183 L CA 1.755 56.614 54.840 0.033 0.000 0.748 183 L CB -0.461 41.637 42.059 0.064 0.000 0.891 183 L HN 0.091 nan 8.230 nan 0.000 0.431 184 R N -0.764 119.752 120.500 0.027 0.000 2.091 184 R HA -0.140 4.200 4.340 0.000 0.000 0.238 184 R C 2.286 178.599 176.300 0.021 0.000 1.136 184 R CA 1.773 57.887 56.100 0.024 0.000 0.959 184 R CB -0.588 29.724 30.300 0.020 0.000 0.856 184 R HN 0.404 nan 8.270 nan 0.000 0.437 185 L N 0.058 121.293 121.223 0.020 0.000 2.093 185 L HA -0.159 4.181 4.340 0.000 0.000 0.208 185 L C 2.525 179.406 176.870 0.018 0.000 1.085 185 L CA 1.292 56.144 54.840 0.021 0.000 0.755 185 L CB -0.289 41.786 42.059 0.027 0.000 0.904 185 L HN 0.227 nan 8.230 nan 0.000 0.435 186 M N -0.868 118.741 119.600 0.016 0.000 2.132 186 M HA -0.183 4.297 4.480 0.000 0.000 0.263 186 M C 2.108 178.417 176.300 0.016 0.000 1.065 186 M CA 1.626 56.935 55.300 0.015 0.000 1.122 186 M CB -0.351 32.257 32.600 0.013 0.000 1.365 186 M HN 0.192 nan 8.290 nan 0.000 0.411 187 E N 0.501 120.712 120.200 0.019 0.000 2.106 187 E HA -0.138 4.212 4.350 0.000 0.000 0.192 187 E C 2.057 178.666 176.600 0.016 0.000 0.984 187 E CA 1.176 57.586 56.400 0.018 0.000 0.806 187 E CB -0.127 29.586 29.700 0.022 0.000 0.750 187 E HN 0.503 nan 8.360 nan 0.000 0.458 188 A N 0.773 123.603 122.820 0.016 0.000 2.067 188 A HA -0.082 4.238 4.320 0.000 0.000 0.219 188 A C 2.010 179.604 177.584 0.016 0.000 1.158 188 A CA 0.835 52.881 52.037 0.016 0.000 0.661 188 A CB -0.236 18.773 19.000 0.015 0.000 0.801 188 A HN 0.131 nan 8.150 nan 0.000 0.452 189 L N -1.017 120.216 121.223 0.016 0.000 2.554 189 L HA 0.115 4.456 4.340 0.000 0.000 0.225 189 L C 1.217 178.096 176.870 0.014 0.000 1.104 189 L CA -0.123 54.727 54.840 0.017 0.000 0.866 189 L CB -0.031 42.038 42.059 0.017 0.000 1.047 189 L HN 0.255 nan 8.230 nan 0.000 0.468 190 S N 1.104 116.811 115.700 0.012 0.000 2.549 190 S HA 0.204 4.674 4.470 0.000 0.000 0.286 190 S C -1.708 172.898 174.600 0.009 0.000 1.314 190 S CA -1.180 57.026 58.200 0.010 0.000 1.062 190 S CB 0.429 63.634 63.200 0.008 0.000 0.865 190 S HN 0.091 nan 8.310 nan 0.000 0.498 199 L N 3.977 125.238 121.223 0.064 0.000 2.607 199 L HA 0.186 4.526 4.340 0.000 0.000 0.228 199 L C 1.741 178.713 176.870 0.171 0.000 1.123 199 L CA 0.108 55.020 54.840 0.119 0.000 0.890 199 L CB 0.008 42.140 42.059 0.122 0.000 1.103 199 L HN 0.619 nan 8.230 nan 0.000 0.468 200 V N 0.872 120.849 119.914 0.105 0.000 2.287 200 V HA -0.191 3.929 4.120 0.000 0.000 0.248 200 V C -0.148 175.991 176.094 0.076 0.000 1.053 200 V CA 2.021 64.371 62.300 0.083 0.000 1.027 200 V CB -1.437 30.416 31.823 0.050 0.000 0.646 200 V HN 0.374 nan 8.190 nan 0.000 0.447 201 P HA -0.192 nan 4.420 nan 0.000 0.215 201 P C 1.745 179.094 177.300 0.083 0.000 1.153 201 P CA 1.485 64.624 63.100 0.064 0.000 0.853 201 P CB -0.150 31.591 31.700 0.068 0.000 0.788 202 F N -0.061 119.888 119.950 -0.001 0.000 2.134 202 F HA -0.162 4.366 4.527 0.000 0.000 0.299 202 F C 1.928 177.730 175.800 0.003 0.000 1.097 202 F CA 1.268 59.268 58.000 -0.000 0.000 1.264 202 F CB -0.875 38.129 39.000 0.008 0.000 1.001 202 F HN -0.245 nan 8.300 nan 0.000 0.479 203 I N 0.990 121.512 120.570 -0.079 0.000 2.493 203 I HA -0.247 3.923 4.170 0.000 0.000 0.254 203 I C 1.957 177.945 176.117 -0.216 0.000 1.160 203 I CA 1.359 62.573 61.300 -0.144 0.000 1.445 203 I CB -1.000 37.055 38.000 0.092 0.000 1.086 203 I HN 0.219 nan 8.210 nan 0.000 0.433 204 N N -0.445 118.165 118.700 -0.151 0.000 2.142 204 N HA -0.188 4.552 4.740 0.000 0.000 0.186 204 N C 1.757 177.133 175.510 -0.223 0.000 1.023 204 N CA 0.988 53.941 53.050 -0.162 0.000 0.852 204 N CB -0.111 38.331 38.487 -0.076 0.000 0.998 204 N HN 0.202 nan 8.380 nan 0.000 0.424 205 L N 0.866 121.959 121.223 -0.216 0.000 2.056 205 L HA 0.000 4.340 4.340 0.000 0.000 0.207 205 L C 1.906 178.599 176.870 -0.295 0.000 1.078 205 L CA 1.137 55.853 54.840 -0.207 0.000 0.749 205 L CB -0.548 41.423 42.059 -0.146 0.000 0.901 205 L HN 0.147 nan 8.230 nan 0.000 0.433 206 L N -0.177 120.770 121.223 -0.459 0.000 2.042 206 L HA -0.066 4.274 4.340 0.000 0.000 0.210 206 L C 2.328 178.936 176.870 -0.437 0.000 1.076 206 L CA 2.087 56.677 54.840 -0.417 0.000 0.749 206 L CB -1.309 40.461 42.059 -0.481 0.000 0.893 206 L HN 0.330 nan 8.230 nan 0.000 0.432 207 G N -0.498 107.848 108.800 -0.755 0.000 2.418 207 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 207 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 207 G C 1.630 176.282 174.900 -0.413 0.000 1.158 207 G CA 1.175 45.629 45.100 -1.077 0.000 0.771 207 G HN 0.470 nan 8.290 nan 0.000 0.545 208 I N 0.345 120.765 120.570 -0.250 0.000 2.252 208 I HA -0.093 4.077 4.170 0.000 0.000 0.245 208 I C 2.640 178.730 176.117 -0.045 0.000 1.102 208 I CA 0.676 61.925 61.300 -0.085 0.000 1.385 208 I CB -0.153 37.825 38.000 -0.036 0.000 1.064 208 I HN 0.142 nan 8.210 nan 0.000 0.414 209 I N -0.234 120.287 120.570 -0.081 0.000 2.226 209 I HA -0.354 3.816 4.170 0.000 0.000 0.245 209 I C 2.610 178.708 176.117 -0.032 0.000 1.100 209 I CA 1.645 62.905 61.300 -0.066 0.000 1.374 209 I CB -0.466 37.487 38.000 -0.077 0.000 1.057 209 I HN 0.214 nan 8.210 nan 0.000 0.413 210 Y N 1.543 121.780 120.300 -0.105 0.000 2.128 210 Y HA -0.378 4.172 4.550 0.000 0.000 0.284 210 Y C 2.714 178.622 175.900 0.014 0.000 1.154 210 Y CA 2.215 60.301 58.100 -0.024 0.000 1.149 210 Y CB -0.261 38.206 38.460 0.011 0.000 0.976 210 Y HN 0.127 nan 8.280 nan 0.000 0.505 211 Q N 0.588 120.452 119.800 0.107 0.000 2.046 211 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 211 Q C 2.083 178.117 176.000 0.057 0.000 0.975 211 Q CA 2.304 58.169 55.803 0.102 0.000 0.836 211 Q CB -0.515 28.315 28.738 0.153 0.000 0.896 211 Q HN 0.690 nan 8.270 nan 0.000 0.428 212 I N -0.202 120.384 120.570 0.026 0.000 2.315 212 I HA -0.234 3.936 4.170 0.000 0.000 0.248 212 I C 2.564 178.647 176.117 -0.056 0.000 1.117 212 I CA 1.095 62.367 61.300 -0.047 0.000 1.404 212 I CB -0.290 37.532 38.000 -0.296 0.000 1.071 212 I HN 0.210 nan 8.210 nan 0.000 0.419 213 R N 0.850 121.295 120.500 -0.093 0.000 2.075 213 R HA -0.215 4.125 4.340 0.000 0.000 0.232 213 R C 2.060 178.340 176.300 -0.033 0.000 1.126 213 R CA 1.914 57.978 56.100 -0.060 0.000 0.963 213 R CB -0.205 30.026 30.300 -0.115 0.000 0.858 213 R HN 0.244 nan 8.270 nan 0.000 0.435 214 D N 0.617 120.928 120.400 -0.149 0.000 2.104 214 D HA -0.179 4.461 4.640 0.000 0.000 0.194 214 D C 1.200 177.501 176.300 0.002 0.000 0.994 214 D CA 1.644 55.570 54.000 -0.124 0.000 0.830 214 D CB -0.255 40.433 40.800 -0.188 0.000 0.959 214 D HN 0.169 nan 8.370 nan 0.000 0.452 215 D N -1.041 119.395 120.400 0.061 0.000 2.104 215 D HA -0.190 4.450 4.640 0.000 0.000 0.194 215 D C 1.852 178.217 176.300 0.109 0.000 0.994 215 D CA 0.863 54.928 54.000 0.108 0.000 0.830 215 D CB -0.670 40.235 40.800 0.176 0.000 0.959 215 D HN 0.362 nan 8.370 nan 0.000 0.452 216 Y N 1.261 121.556 120.300 -0.010 0.000 2.145 216 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 216 Y C 2.121 178.009 175.900 -0.021 0.000 1.145 216 Y CA 1.391 59.482 58.100 -0.016 0.000 1.148 216 Y CB -0.412 38.025 38.460 -0.039 0.000 0.981 216 Y HN -0.077 nan 8.280 nan 0.000 0.507 217 L N 0.430 121.636 121.223 -0.028 0.000 2.141 217 L HA -0.233 4.108 4.340 0.000 0.000 0.209 217 L C 2.491 179.289 176.870 -0.120 0.000 1.094 217 L CA 1.429 56.194 54.840 -0.126 0.000 0.763 217 L CB -0.772 41.268 42.059 -0.032 0.000 0.908 217 L HN 0.399 nan 8.230 nan 0.000 0.437 218 N N 0.717 119.376 118.700 -0.069 0.000 2.205 218 N HA -0.181 4.559 4.740 0.000 0.000 0.186 218 N C 1.821 177.298 175.510 -0.056 0.000 1.015 218 N CA 1.306 54.324 53.050 -0.053 0.000 0.862 218 N CB 0.157 38.635 38.487 -0.016 0.000 0.986 218 N HN 0.355 nan 8.380 nan 0.000 0.429 219 L N 0.121 121.291 121.223 -0.090 0.000 2.145 219 L HA 0.005 4.345 4.340 0.000 0.000 0.201 219 L C 2.467 179.281 176.870 -0.094 0.000 1.075 219 L CA 0.477 55.273 54.840 -0.074 0.000 0.773 219 L CB -0.416 41.590 42.059 -0.089 0.000 0.936 219 L HN -0.026 nan 8.230 nan 0.000 0.451 220 K N 0.833 121.073 120.400 -0.266 0.000 2.063 220 K HA -0.197 4.123 4.320 0.000 0.000 0.208 220 K C 1.628 178.141 176.600 -0.144 0.000 1.048 220 K CA 1.659 57.766 56.287 -0.300 0.000 0.928 220 K CB -0.252 31.883 32.500 -0.609 0.000 0.713 220 K HN 0.153 nan 8.250 nan 0.000 0.442 221 D N -0.737 119.598 120.400 -0.109 0.000 2.123 221 D HA -0.163 4.477 4.640 0.000 0.000 0.196 221 D C 1.650 177.948 176.300 -0.002 0.000 0.992 221 D CA 0.940 54.905 54.000 -0.059 0.000 0.833 221 D CB -0.245 40.518 40.800 -0.061 0.000 0.954 221 D HN 0.185 nan 8.370 nan 0.000 0.455 222 F N 1.272 121.162 119.950 -0.099 0.000 2.113 222 F HA -0.033 4.494 4.527 0.000 0.000 0.297 222 F C 1.448 177.216 175.800 -0.053 0.000 1.103 222 F CA 0.871 58.836 58.000 -0.058 0.000 1.248 222 F CB -0.235 38.746 39.000 -0.032 0.000 0.999 222 F HN -0.137 nan 8.300 nan 0.000 0.475 231 A N 0.861 123.679 122.820 -0.003 0.000 2.640 231 A HA -0.323 3.997 4.320 0.000 0.000 0.300 231 A C 1.352 178.915 177.584 -0.035 0.000 1.499 231 A CA 1.449 53.395 52.037 -0.152 0.000 0.759 231 A CB -2.262 16.412 19.000 -0.543 0.000 1.048 231 A HN 0.720 nan 8.150 nan 0.000 0.450 232 E N 0.193 120.521 120.200 0.213 0.000 2.333 232 E HA -0.133 4.217 4.350 0.000 0.000 0.198 232 E C 1.223 177.858 176.600 0.058 0.000 1.007 232 E CA 1.479 57.974 56.400 0.158 0.000 0.845 232 E CB -0.060 29.829 29.700 0.315 0.000 0.766 232 E HN 0.676 nan 8.360 nan 0.000 0.507 233 D N -0.172 120.256 120.400 0.046 0.000 2.221 233 D HA -0.147 4.493 4.640 0.000 0.000 0.204 233 D C 1.707 178.008 176.300 0.003 0.000 0.982 233 D CA 0.883 54.903 54.000 0.034 0.000 0.857 233 D CB -0.053 40.771 40.800 0.040 0.000 0.934 233 D HN 0.363 nan 8.370 nan 0.000 0.475 234 I N 0.486 121.033 120.570 -0.038 0.000 2.233 234 I HA -0.205 3.965 4.170 0.000 0.000 0.243 234 I C 2.155 178.240 176.117 -0.052 0.000 1.093 234 I CA 0.976 62.241 61.300 -0.058 0.000 1.380 234 I CB -0.310 37.623 38.000 -0.111 0.000 1.067 234 I HN -0.051 nan 8.210 nan 0.000 0.413 235 T N -0.097 114.421 114.554 -0.060 0.000 2.803 235 T HA -0.247 4.103 4.350 0.000 0.000 0.269 235 T C 1.756 176.434 174.700 -0.037 0.000 1.052 235 T CA 1.445 63.511 62.100 -0.057 0.000 1.136 235 T CB -0.249 68.573 68.868 -0.075 0.000 0.864 235 T HN 0.429 nan 8.240 nan 0.000 0.467 236 E N 0.437 120.626 120.200 -0.017 0.000 2.358 236 E HA 0.054 4.404 4.350 0.000 0.000 0.195 236 E C 1.495 178.093 176.600 -0.003 0.000 1.010 236 E CA 0.525 56.922 56.400 -0.004 0.000 0.856 236 E CB -0.203 29.509 29.700 0.020 0.000 0.795 236 E HN 0.527 nan 8.360 nan 0.000 0.504 237 G N 2.255 111.052 108.800 -0.005 0.000 2.143 237 G HA2 -0.331 3.629 3.960 0.000 0.000 0.248 237 G HA3 -0.331 3.629 3.960 0.000 0.000 0.248 237 G C 0.132 175.050 174.900 0.030 0.000 0.991 237 G CA 0.558 45.657 45.100 -0.002 0.000 0.689 237 G HN 0.315 nan 8.290 nan 0.000 0.522 238 K N 0.208 120.638 120.400 0.049 0.000 2.382 238 K HA 0.343 4.664 4.320 0.000 0.000 0.275 238 K C 0.748 177.417 176.600 0.115 0.000 1.009 238 K CA -0.716 55.629 56.287 0.097 0.000 0.970 238 K CB 0.081 32.642 32.500 0.103 0.000 0.934 238 K HN -0.001 nan 8.250 nan 0.000 0.479 239 L N 5.178 126.513 121.223 0.186 0.000 2.423 239 L HA 0.054 4.394 4.340 0.000 0.000 0.249 239 L C 0.485 177.500 176.870 0.242 0.000 1.276 239 L CA 0.432 55.382 54.840 0.183 0.000 1.199 239 L CB -1.217 40.994 42.059 0.253 0.000 1.407 239 L HN 0.692 nan 8.230 nan 0.000 0.410 240 S N -0.232 115.560 115.700 0.154 0.000 2.596 240 S HA 0.095 4.565 4.470 0.000 0.000 0.260 240 S C 1.227 175.804 174.600 -0.039 0.000 1.336 240 S CA -0.359 57.942 58.200 0.168 0.000 0.993 240 S CB 0.679 63.952 63.200 0.120 0.000 0.923 240 S HN 0.387 nan 8.310 nan 0.000 0.567 241 F N 2.312 122.082 119.950 -0.300 0.000 2.102 241 F HA 0.105 4.632 4.527 0.000 0.000 0.298 241 F C -1.092 174.536 175.800 -0.287 0.000 1.105 241 F CA 1.224 58.844 58.000 -0.632 0.000 1.239 241 F CB -1.325 37.358 39.000 -0.529 0.000 0.991 241 F HN 0.460 nan 8.300 nan 0.000 0.474 242 P HA -0.161 nan 4.420 nan 0.000 0.218 242 P C 2.012 179.268 177.300 -0.074 0.000 1.149 242 P CA 1.307 64.416 63.100 0.015 0.000 0.817 242 P CB -0.064 31.692 31.700 0.093 0.000 0.785 243 I N -1.043 119.478 120.570 -0.081 0.000 2.315 243 I HA -0.137 4.033 4.170 0.000 0.000 0.248 243 I C 2.186 178.211 176.117 -0.153 0.000 1.117 243 I CA 1.346 62.593 61.300 -0.088 0.000 1.404 243 I CB -1.101 36.870 38.000 -0.049 0.000 1.071 243 I HN -0.131 nan 8.210 nan 0.000 0.419 244 V N 0.711 120.483 119.914 -0.236 0.000 2.343 244 V HA -0.298 3.822 4.120 0.000 0.000 0.247 244 V C 2.624 178.509 176.094 -0.349 0.000 1.051 244 V CA 1.982 64.098 62.300 -0.306 0.000 1.036 244 V CB -0.977 30.588 31.823 -0.429 0.000 0.654 244 V HN 0.493 nan 8.190 nan 0.000 0.451 245 H N 0.706 119.463 119.070 -0.521 0.000 2.321 245 H HA -0.148 4.408 4.556 0.000 0.000 0.300 245 H C 2.241 177.399 175.328 -0.285 0.000 1.087 245 H CA 2.043 57.781 56.048 -0.517 0.000 1.319 245 H CB -0.004 29.355 29.762 -0.671 0.000 1.379 245 H HN 0.378 nan 8.280 nan 0.000 0.501 246 A N 1.276 124.011 122.820 -0.141 0.000 1.902 246 A HA -0.110 4.210 4.320 0.000 0.000 0.217 246 A C 2.898 180.449 177.584 -0.055 0.000 1.181 246 A CA 1.429 53.421 52.037 -0.076 0.000 0.623 246 A CB -0.902 18.077 19.000 -0.034 0.000 0.818 246 A HN 0.428 nan 8.150 nan 0.000 0.443 247 L N -0.246 120.917 121.223 -0.099 0.000 2.056 247 L HA -0.174 4.166 4.340 0.000 0.000 0.207 247 L C 2.298 179.193 176.870 0.041 0.000 1.078 247 L CA 1.192 56.003 54.840 -0.048 0.000 0.749 247 L CB -0.534 41.442 42.059 -0.138 0.000 0.901 247 L HN 0.418 nan 8.230 nan 0.000 0.433 248 N N -0.444 118.195 118.700 -0.102 0.000 2.270 248 N HA -0.168 4.572 4.740 0.000 0.000 0.181 248 N C 1.823 177.253 175.510 -0.133 0.000 1.016 248 N CA 1.148 54.123 53.050 -0.125 0.000 0.870 248 N CB -0.105 38.261 38.487 -0.201 0.000 0.979 248 N HN 0.235 nan 8.380 nan 0.000 0.431 249 F N 2.499 122.245 119.950 -0.340 0.000 2.113 249 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 249 F C 2.651 178.362 175.800 -0.148 0.000 1.103 249 F CA 1.722 59.535 58.000 -0.311 0.000 1.248 249 F CB -0.580 38.160 39.000 -0.432 0.000 0.999 249 F HN 0.017 nan 8.300 nan 0.000 0.475 250 T N -1.601 113.014 114.554 0.103 0.000 2.821 250 T HA -0.229 4.121 4.350 0.000 0.000 0.267 250 T C 2.008 176.655 174.700 -0.088 0.000 1.046 250 T CA 1.509 63.641 62.100 0.052 0.000 1.139 250 T CB -0.588 68.393 68.868 0.187 0.000 0.871 250 T HN 0.374 nan 8.240 nan 0.000 0.454 251 K N 1.111 121.452 120.400 -0.098 0.000 2.002 251 K HA -0.123 4.197 4.320 0.000 0.000 0.209 251 K C 2.396 178.864 176.600 -0.221 0.000 1.048 251 K CA 1.836 57.977 56.287 -0.243 0.000 0.930 251 K CB -0.704 31.654 32.500 -0.238 0.000 0.714 251 K HN 0.308 nan 8.250 nan 0.000 0.438 252 T N 1.292 115.705 114.554 -0.235 0.000 2.759 252 T HA -0.066 4.284 4.350 0.000 0.000 0.269 252 T C 1.348 175.877 174.700 -0.286 0.000 1.042 252 T CA 1.249 63.199 62.100 -0.251 0.000 1.140 252 T CB -0.015 68.686 68.868 -0.279 0.000 0.864 252 T HN 0.186 nan 8.240 nan 0.000 0.455 253 K N 0.486 120.653 120.400 -0.389 0.000 2.444 253 K HA 0.237 4.557 4.320 0.000 0.000 0.193 253 K C 1.474 177.954 176.600 -0.201 0.000 1.024 253 K CA 0.386 56.465 56.287 -0.345 0.000 1.077 253 K CB -0.049 32.145 32.500 -0.510 0.000 0.833 253 K HN 0.463 nan 8.250 nan 0.000 0.517 254 G N 2.133 110.829 108.800 -0.173 0.000 2.179 254 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 254 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 254 G C -0.063 174.788 174.900 -0.082 0.000 1.010 254 G CA 0.119 45.146 45.100 -0.121 0.000 0.736 254 G HN 0.447 nan 8.290 nan 0.000 0.513 255 Q N 0.435 120.194 119.800 -0.069 0.000 3.027 255 Q HA 0.297 4.637 4.340 0.000 0.000 0.260 255 Q C 1.711 177.721 176.000 0.016 0.000 1.379 255 Q CA 0.289 56.087 55.803 -0.008 0.000 1.038 255 Q CB 0.087 28.845 28.738 0.034 0.000 1.578 255 Q HN 0.442 nan 8.270 nan 0.000 0.571 256 T N 0.489 115.039 114.554 -0.007 0.000 2.684 256 T HA -0.229 4.121 4.350 0.000 0.000 0.267 256 T C 1.595 176.328 174.700 0.055 0.000 1.036 256 T CA 1.591 63.695 62.100 0.007 0.000 1.148 256 T CB 0.077 68.935 68.868 -0.017 0.000 0.863 256 T HN 0.498 nan 8.240 nan 0.000 0.436 257 E N 1.184 121.409 120.200 0.040 0.000 2.058 257 E HA -0.188 4.162 4.350 0.000 0.000 0.194 257 E C 2.293 178.927 176.600 0.057 0.000 0.997 257 E CA 1.460 57.886 56.400 0.043 0.000 0.801 257 E CB -0.226 29.493 29.700 0.031 0.000 0.746 257 E HN 0.453 nan 8.360 nan 0.000 0.450 258 Q N -1.118 118.722 119.800 0.067 0.000 2.084 258 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 258 Q C 2.047 178.093 176.000 0.075 0.000 0.978 258 Q CA 1.832 57.676 55.803 0.070 0.000 0.844 258 Q CB -0.471 28.318 28.738 0.086 0.000 0.898 258 Q HN 0.522 nan 8.270 nan 0.000 0.426 259 H N 0.534 119.607 119.070 0.005 0.000 2.290 259 H HA -0.077 4.479 4.556 0.000 0.000 0.298 259 H C 1.391 176.713 175.328 -0.010 0.000 1.087 259 H CA 2.142 58.185 56.048 -0.009 0.000 1.291 259 H CB -0.082 29.665 29.762 -0.024 0.000 1.369 259 H HN 0.339 nan 8.280 nan 0.000 0.492 260 N N -0.680 118.083 118.700 0.105 0.000 2.223 260 N HA -0.159 4.581 4.740 0.000 0.000 0.185 260 N C 1.711 177.214 175.510 -0.011 0.000 1.016 260 N CA 0.871 53.944 53.050 0.039 0.000 0.863 260 N CB 0.013 38.538 38.487 0.064 0.000 0.983 260 N HN 0.411 nan 8.380 nan 0.000 0.429 261 E N 1.481 121.679 120.200 -0.003 0.000 2.107 261 E HA -0.029 4.321 4.350 0.000 0.000 0.191 261 E C 1.718 178.300 176.600 -0.030 0.000 0.982 261 E CA 0.752 57.147 56.400 -0.007 0.000 0.809 261 E CB -0.079 29.627 29.700 0.010 0.000 0.756 261 E HN 0.313 nan 8.360 nan 0.000 0.459 262 I N 0.230 120.767 120.570 -0.055 0.000 2.179 262 I HA -0.290 3.880 4.170 0.000 0.000 0.242 262 I C 2.257 178.317 176.117 -0.095 0.000 1.088 262 I CA 0.988 62.241 61.300 -0.079 0.000 1.357 262 I CB -0.280 37.652 38.000 -0.113 0.000 1.051 262 I HN 0.164 nan 8.210 nan 0.000 0.409 263 L N 0.122 121.266 121.223 -0.132 0.000 2.012 263 L HA -0.241 4.099 4.340 0.000 0.000 0.210 263 L C 2.798 179.631 176.870 -0.061 0.000 1.073 263 L CA 1.440 56.215 54.840 -0.108 0.000 0.748 263 L CB -0.678 41.311 42.059 -0.117 0.000 0.891 263 L HN 0.243 nan 8.230 nan 0.000 0.431 264 R N 0.716 121.189 120.500 -0.045 0.000 2.091 264 R HA -0.182 4.158 4.340 0.000 0.000 0.238 264 R C 2.300 178.582 176.300 -0.030 0.000 1.136 264 R CA 1.624 57.707 56.100 -0.029 0.000 0.959 264 R CB -0.257 30.033 30.300 -0.018 0.000 0.856 264 R HN 0.305 nan 8.270 nan 0.000 0.437 265 I N 0.802 121.353 120.570 -0.031 0.000 2.252 265 I HA -0.295 3.875 4.170 0.000 0.000 0.245 265 I C 2.176 178.272 176.117 -0.036 0.000 1.102 265 I CA 1.086 62.368 61.300 -0.029 0.000 1.385 265 I CB -0.146 37.839 38.000 -0.025 0.000 1.064 265 I HN 0.229 nan 8.210 nan 0.000 0.414 266 L N 0.064 121.263 121.223 -0.041 0.000 2.046 266 L HA -0.221 4.119 4.340 0.000 0.000 0.208 266 L C 2.386 179.233 176.870 -0.038 0.000 1.077 266 L CA 1.311 56.128 54.840 -0.038 0.000 0.747 266 L CB -0.485 41.551 42.059 -0.038 0.000 0.896 266 L HN 0.261 nan 8.230 nan 0.000 0.432 267 L N -0.633 120.566 121.223 -0.040 0.000 2.376 267 L HA -0.158 4.182 4.340 0.000 0.000 0.219 267 L C 2.324 179.170 176.870 -0.040 0.000 1.133 267 L CA 0.516 55.331 54.840 -0.042 0.000 0.816 267 L CB -0.277 41.758 42.059 -0.040 0.000 0.933 267 L HN 0.307 nan 8.230 nan 0.000 0.449 268 L N -0.563 120.639 121.223 -0.035 0.000 2.201 268 L HA -0.095 4.245 4.340 0.000 0.000 0.212 268 L C 0.710 177.558 176.870 -0.037 0.000 1.105 268 L CA 0.186 55.006 54.840 -0.033 0.000 0.775 268 L CB -0.228 41.814 42.059 -0.028 0.000 0.913 268 L HN 0.292 nan 8.230 nan 0.000 0.440 269 R N 0.402 120.878 120.500 -0.040 0.000 3.264 269 R HA -0.150 4.190 4.340 0.000 0.000 0.251 269 R C 0.205 176.478 176.300 -0.045 0.000 0.971 269 R CA 0.720 56.795 56.100 -0.043 0.000 0.658 269 R CB -3.001 27.273 30.300 -0.043 0.000 1.095 269 R HN 0.247 nan 8.270 nan 0.000 0.443 270 T N -1.365 113.161 114.554 -0.046 0.000 2.909 270 T HA 0.385 4.735 4.350 0.000 0.000 0.289 270 T C 0.992 175.656 174.700 -0.060 0.000 1.005 270 T CA -0.045 62.028 62.100 -0.045 0.000 1.084 270 T CB 1.001 69.849 68.868 -0.034 0.000 0.975 270 T HN 0.261 nan 8.240 nan 0.000 0.509 271 S N 2.591 118.258 115.700 -0.055 0.000 2.554 271 S HA 0.147 4.617 4.470 0.000 0.000 0.226 271 S C 0.281 174.864 174.600 -0.029 0.000 0.980 271 S CA -0.461 57.700 58.200 -0.065 0.000 0.939 271 S CB 0.032 63.187 63.200 -0.075 0.000 0.832 271 S HN 0.805 nan 8.310 nan 0.000 0.486 272 D N 2.661 123.053 120.400 -0.013 0.000 2.401 272 D HA 0.006 4.646 4.640 0.000 0.000 0.254 272 D C 1.120 177.453 176.300 0.055 0.000 1.192 272 D CA 0.189 54.201 54.000 0.020 0.000 0.885 272 D CB 0.938 41.747 40.800 0.015 0.000 1.147 272 D HN 0.332 nan 8.370 nan 0.000 0.478 273 K N 3.389 123.860 120.400 0.118 0.000 2.148 273 K HA -0.117 4.203 4.320 0.000 0.000 0.204 273 K C 0.895 177.641 176.600 0.244 0.000 1.050 273 K CA 0.978 57.424 56.287 0.265 0.000 0.942 273 K CB 0.251 32.942 32.500 0.318 0.000 0.724 273 K HN 0.292 nan 8.250 nan 0.000 0.446 274 D N 1.184 121.666 120.400 0.136 0.000 2.149 274 D HA -0.059 4.581 4.640 0.000 0.000 0.201 274 D C 2.076 178.433 176.300 0.094 0.000 0.972 274 D CA 1.134 55.199 54.000 0.108 0.000 0.835 274 D CB 0.023 40.863 40.800 0.067 0.000 0.966 274 D HN 0.296 nan 8.370 nan 0.000 0.476 275 I N 1.250 121.859 120.570 0.066 0.000 2.252 275 I HA -0.231 3.939 4.170 0.000 0.000 0.245 275 I C 2.413 178.550 176.117 0.033 0.000 1.102 275 I CA 1.043 62.366 61.300 0.038 0.000 1.385 275 I CB -0.086 37.923 38.000 0.014 0.000 1.064 275 I HN -0.108 nan 8.210 nan 0.000 0.414 276 K N 0.328 120.740 120.400 0.019 0.000 2.057 276 K HA -0.215 4.105 4.320 0.000 0.000 0.207 276 K C 2.079 178.721 176.600 0.069 0.000 1.049 276 K CA 1.306 57.565 56.287 -0.046 0.000 0.931 276 K CB -0.303 32.036 32.500 -0.269 0.000 0.714 276 K HN 0.136 nan 8.250 nan 0.000 0.440 277 L N 2.010 123.371 121.223 0.230 0.000 2.141 277 L HA -0.143 4.197 4.340 0.000 0.000 0.209 277 L C 2.234 179.184 176.870 0.133 0.000 1.094 277 L CA 1.708 56.696 54.840 0.247 0.000 0.763 277 L CB -0.375 41.827 42.059 0.238 0.000 0.908 277 L HN 0.040 nan 8.230 nan 0.000 0.437 278 K N -0.722 119.739 120.400 0.101 0.000 2.032 278 K HA -0.243 4.077 4.320 0.000 0.000 0.209 278 K C 2.152 178.791 176.600 0.064 0.000 1.048 278 K CA 2.036 58.370 56.287 0.079 0.000 0.927 278 K CB -0.402 32.133 32.500 0.058 0.000 0.712 278 K HN 0.322 nan 8.250 nan 0.000 0.441 279 L N 1.684 122.931 121.223 0.041 0.000 2.046 279 L HA -0.119 4.221 4.340 0.000 0.000 0.208 279 L C 2.058 178.936 176.870 0.014 0.000 1.077 279 L CA 1.544 56.394 54.840 0.018 0.000 0.747 279 L CB -0.309 41.745 42.059 -0.008 0.000 0.896 279 L HN 0.273 nan 8.230 nan 0.000 0.432 280 I N -0.685 119.899 120.570 0.023 0.000 2.286 280 I HA -0.282 3.888 4.170 0.000 0.000 0.248 280 I C 2.275 178.378 176.117 -0.024 0.000 1.115 280 I CA 0.916 62.218 61.300 0.004 0.000 1.392 280 I CB -0.411 37.617 38.000 0.047 0.000 1.065 280 I HN 0.388 nan 8.210 nan 0.000 0.418 281 Q N 0.225 120.040 119.800 0.026 0.000 2.297 281 Q HA -0.019 4.321 4.340 0.000 0.000 0.204 281 Q C 2.277 178.329 176.000 0.086 0.000 0.962 281 Q CA 1.149 56.975 55.803 0.038 0.000 0.879 281 Q CB -0.042 28.827 28.738 0.218 0.000 0.947 281 Q HN 0.587 nan 8.270 nan 0.000 0.462 282 I N 0.429 121.043 120.570 0.074 0.000 2.252 282 I HA -0.256 3.914 4.170 0.000 0.000 0.245 282 I C 2.065 178.192 176.117 0.016 0.000 1.102 282 I CA 0.930 62.274 61.300 0.073 0.000 1.385 282 I CB -0.175 37.855 38.000 0.051 0.000 1.064 282 I HN 0.143 nan 8.210 nan 0.000 0.414 283 L N 0.056 121.262 121.223 -0.028 0.000 2.141 283 L HA -0.180 4.160 4.340 0.000 0.000 0.209 283 L C 2.475 179.272 176.870 -0.121 0.000 1.094 283 L CA 1.011 55.815 54.840 -0.061 0.000 0.763 283 L CB -0.608 41.422 42.059 -0.050 0.000 0.908 283 L HN 0.255 nan 8.230 nan 0.000 0.437 284 E N 0.774 120.847 120.200 -0.211 0.000 2.028 284 E HA -0.152 4.198 4.350 0.000 0.000 0.190 284 E C 1.912 178.270 176.600 -0.403 0.000 0.984 284 E CA 1.744 57.898 56.400 -0.410 0.000 0.800 284 E CB -0.160 29.091 29.700 -0.748 0.000 0.758 284 E HN 0.417 nan 8.360 nan 0.000 0.448 285 F N -0.322 119.628 119.950 -0.001 0.000 2.505 285 F HA 0.168 4.695 4.527 -0.000 0.000 0.289 285 F C 2.220 178.024 175.800 0.007 0.000 1.101 285 F CA 0.592 58.595 58.000 0.005 0.000 1.446 285 F CB 0.201 39.209 39.000 0.013 0.000 1.123 285 F HN 0.104 nan 8.300 nan 0.000 0.564 286 D N 0.030 120.533 120.400 0.173 0.000 2.197 286 D HA -0.101 4.539 4.640 0.000 0.000 0.212 286 D C 1.888 178.229 176.300 0.068 0.000 0.963 286 D CA 1.888 55.967 54.000 0.132 0.000 0.864 286 D CB 0.249 41.126 40.800 0.129 0.000 1.009 286 D HN 0.316 nan 8.370 nan 0.000 0.479 287 T N -2.598 111.914 114.554 -0.070 0.000 3.010 287 T HA 0.074 4.425 4.350 0.000 0.000 0.257 287 T C 0.618 174.997 174.700 -0.535 0.000 1.020 287 T CA -0.167 61.691 62.100 -0.403 0.000 0.938 287 T CB 0.143 68.879 68.868 -0.220 0.000 1.049 287 T HN 0.029 nan 8.240 nan 0.000 0.522 288 N N 1.464 120.017 118.700 -0.244 0.000 2.710 288 N HA -0.163 4.577 4.740 0.000 0.000 0.249 288 N C 0.748 176.138 175.510 -0.200 0.000 1.059 288 N CA 0.898 53.840 53.050 -0.180 0.000 0.720 288 N CB -1.754 36.655 38.487 -0.130 0.000 0.983 288 N HN 0.466 nan 8.380 nan 0.000 0.544 289 S N -0.056 115.530 115.700 -0.190 0.000 2.423 289 S HA 0.061 4.531 4.470 0.000 0.000 0.231 289 S C 2.061 176.618 174.600 -0.072 0.000 1.014 289 S CA 0.442 58.508 58.200 -0.222 0.000 0.965 289 S CB 0.229 63.407 63.200 -0.037 0.000 0.785 289 S HN 0.388 nan 8.310 nan 0.000 0.495 290 L N 0.895 122.107 121.223 -0.017 0.000 2.072 290 L HA -0.028 4.312 4.340 0.000 0.000 0.205 290 L C 2.820 179.764 176.870 0.124 0.000 1.079 290 L CA 1.179 56.085 54.840 0.110 0.000 0.752 290 L CB -0.788 41.294 42.059 0.038 0.000 0.906 290 L HN 0.313 nan 8.230 nan 0.000 0.436 291 A N -0.503 122.334 122.820 0.027 0.000 1.898 291 A HA -0.278 4.042 4.320 0.000 0.000 0.216 291 A C 2.210 179.787 177.584 -0.012 0.000 1.181 291 A CA 1.379 53.421 52.037 0.009 0.000 0.620 291 A CB -0.887 18.111 19.000 -0.004 0.000 0.819 291 A HN 0.456 nan 8.150 nan 0.000 0.442 292 Y N 1.311 121.513 120.300 -0.164 0.000 2.128 292 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 292 Y C 2.644 178.504 175.900 -0.068 0.000 1.154 292 Y CA 2.494 60.483 58.100 -0.185 0.000 1.149 292 Y CB -0.611 37.514 38.460 -0.557 0.000 0.976 292 Y HN 0.313 nan 8.280 nan 0.000 0.505 293 T N 0.622 115.224 114.554 0.080 0.000 2.708 293 T HA -0.202 4.148 4.350 0.000 0.000 0.266 293 T C 1.880 176.417 174.700 -0.271 0.000 1.037 293 T CA 1.665 63.777 62.100 0.020 0.000 1.146 293 T CB -0.297 68.673 68.868 0.170 0.000 0.865 293 T HN 0.287 nan 8.240 nan 0.000 0.435 294 K N 1.276 121.449 120.400 -0.378 0.000 2.032 294 K HA -0.176 4.144 4.320 0.000 0.000 0.209 294 K C 2.344 178.773 176.600 -0.285 0.000 1.048 294 K CA 1.500 57.488 56.287 -0.499 0.000 0.927 294 K CB -0.277 32.029 32.500 -0.324 0.000 0.712 294 K HN 0.307 nan 8.250 nan 0.000 0.441 295 N N -0.238 118.339 118.700 -0.204 0.000 2.188 295 N HA -0.184 4.556 4.740 0.000 0.000 0.184 295 N C 1.923 177.318 175.510 -0.191 0.000 1.018 295 N CA 0.967 53.911 53.050 -0.176 0.000 0.858 295 N CB -0.111 38.283 38.487 -0.156 0.000 0.989 295 N HN 0.181 nan 8.380 nan 0.000 0.426 296 F N 1.772 121.491 119.950 -0.384 0.000 2.134 296 F HA -0.048 4.479 4.527 0.000 0.000 0.299 296 F C 2.223 177.835 175.800 -0.313 0.000 1.097 296 F CA 1.105 58.884 58.000 -0.367 0.000 1.264 296 F CB -0.157 38.590 39.000 -0.422 0.000 1.001 296 F HN -0.008 nan 8.300 nan 0.000 0.479 297 I N 0.262 120.748 120.570 -0.140 0.000 2.179 297 I HA -0.361 3.809 4.170 0.000 0.000 0.242 297 I C 1.941 177.940 176.117 -0.197 0.000 1.088 297 I CA 1.912 63.098 61.300 -0.190 0.000 1.357 297 I CB -0.717 37.133 38.000 -0.250 0.000 1.051 297 I HN 0.212 nan 8.210 nan 0.000 0.409 298 N N 0.293 118.879 118.700 -0.191 0.000 2.104 298 N HA -0.239 4.501 4.740 0.000 0.000 0.190 298 N C 1.784 177.197 175.510 -0.163 0.000 1.024 298 N CA 1.068 54.025 53.050 -0.154 0.000 0.853 298 N CB -0.090 38.316 38.487 -0.134 0.000 1.008 298 N HN 0.438 nan 8.380 nan 0.000 0.424 299 Q N 0.325 119.994 119.800 -0.218 0.000 2.224 299 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 299 Q C 1.875 177.731 176.000 -0.240 0.000 0.970 299 Q CA 0.757 56.420 55.803 -0.234 0.000 0.865 299 Q CB 0.039 28.592 28.738 -0.308 0.000 0.922 299 Q HN 0.475 nan 8.270 nan 0.000 0.445 300 L N -0.567 120.493 121.223 -0.271 0.000 2.162 300 L HA -0.079 4.261 4.340 0.000 0.000 0.205 300 L C 2.191 178.984 176.870 -0.129 0.000 1.086 300 L CA 0.371 55.080 54.840 -0.218 0.000 0.778 300 L CB -0.172 41.753 42.059 -0.224 0.000 0.928 300 L HN 0.044 nan 8.230 nan 0.000 0.446 301 V N 0.347 120.193 119.914 -0.115 0.000 2.515 301 V HA -0.208 3.912 4.120 0.000 0.000 0.250 301 V C 2.106 178.172 176.094 -0.047 0.000 1.058 301 V CA 1.471 63.731 62.300 -0.065 0.000 1.064 301 V CB -0.585 31.201 31.823 -0.063 0.000 0.675 301 V HN 0.476 nan 8.190 nan 0.000 0.461 302 N N -0.110 118.549 118.700 -0.069 0.000 2.216 302 N HA -0.056 4.684 4.740 0.000 0.000 0.183 302 N C 1.760 177.246 175.510 -0.040 0.000 1.017 302 N CA 1.247 54.266 53.050 -0.053 0.000 0.861 302 N CB -0.356 38.091 38.487 -0.067 0.000 0.986 302 N HN 0.389 nan 8.380 nan 0.000 0.428 303 M N 0.012 119.579 119.600 -0.055 0.000 2.267 303 M HA -0.108 4.372 4.480 0.000 0.000 0.263 303 M C 1.518 177.819 176.300 0.002 0.000 1.063 303 M CA 1.199 56.477 55.300 -0.036 0.000 1.090 303 M CB -0.073 32.494 32.600 -0.055 0.000 1.392 303 M HN 0.128 nan 8.290 nan 0.000 0.422 304 I N -0.756 119.825 120.570 0.018 0.000 2.956 304 I HA -0.181 3.989 4.170 0.000 0.000 0.233 304 I C 2.206 178.351 176.117 0.046 0.000 1.054 304 I CA 0.624 61.968 61.300 0.074 0.000 1.456 304 I CB -0.460 37.619 38.000 0.133 0.000 1.297 304 I HN 0.086 nan 8.210 nan 0.000 0.448 305 K N 0.718 121.139 120.400 0.035 0.000 2.127 305 K HA -0.221 4.099 4.320 0.000 0.000 0.212 305 K C 0.443 177.045 176.600 0.003 0.000 1.050 305 K CA 1.652 57.949 56.287 0.017 0.000 0.929 305 K CB -0.246 32.257 32.500 0.005 0.000 0.715 305 K HN 0.314 nan 8.250 nan 0.000 0.457 306 N N 0.000 118.698 118.700 -0.003 0.000 1.763 306 N HA 0.000 4.740 4.740 0.000 0.000 0.220 306 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 306 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 306 N HN 0.000 nan 8.380 nan 0.000 0.667