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 2z4y_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLKPGXXX RLNLIVQINR 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 XXXXKGFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKND 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 1.072 121.472 120.400 -0.000 0.000 2.335 5 K HA 0.338 4.659 4.320 0.000 0.000 0.195 5 K C 1.748 178.348 176.600 0.000 0.000 1.058 5 K CA 0.393 56.680 56.287 -0.000 0.000 0.988 5 K CB 0.311 32.811 32.500 -0.000 0.000 0.880 5 K HN 0.088 nan 8.250 nan 0.000 0.513 6 M N 0.171 119.771 119.600 0.000 0.000 2.156 6 M HA -0.077 4.403 4.480 0.000 0.000 0.264 6 M C 1.675 177.975 176.300 0.001 0.000 1.067 6 M CA 1.694 56.995 55.300 0.000 0.000 1.131 6 M CB -0.050 32.550 32.600 0.000 0.000 1.368 6 M HN 0.256 nan 8.290 nan 0.000 0.416 7 E N 0.195 120.395 120.200 0.000 0.000 2.097 7 E HA -0.214 4.136 4.350 0.000 0.000 0.196 7 E C 1.844 178.444 176.600 0.000 0.000 1.000 7 E CA 1.707 58.107 56.400 0.000 0.000 0.804 7 E CB -0.073 29.627 29.700 0.000 0.000 0.740 7 E HN 0.639 nan 8.360 nan 0.000 0.454 8 A N 1.083 123.903 122.820 0.000 0.000 1.877 8 A HA -0.231 4.089 4.320 0.000 0.000 0.216 8 A C 1.952 179.537 177.584 0.001 0.000 1.186 8 A CA 1.811 53.848 52.037 0.001 0.000 0.620 8 A CB -0.364 18.636 19.000 0.000 0.000 0.822 8 A HN 0.130 nan 8.150 nan 0.000 0.443 9 K N -0.377 120.024 120.400 0.001 0.000 2.009 9 K HA -0.105 4.215 4.320 0.000 0.000 0.210 9 K C 1.780 178.382 176.600 0.002 0.000 1.049 9 K CA 1.460 57.748 56.287 0.002 0.000 0.929 9 K CB -0.408 32.092 32.500 0.001 0.000 0.714 9 K HN 0.351 nan 8.250 nan 0.000 0.440 10 I N 2.112 122.684 120.570 0.002 0.000 2.208 10 I HA -0.250 3.920 4.170 0.000 0.000 0.245 10 I C 1.639 177.757 176.117 0.002 0.000 1.097 10 I CA 1.664 62.965 61.300 0.002 0.000 1.363 10 I CB -1.079 36.922 38.000 0.001 0.000 1.051 10 I HN 0.161 nan 8.210 nan 0.000 0.413 11 D N 0.308 120.709 120.400 0.001 0.000 2.117 11 D HA -0.212 4.428 4.640 0.000 0.000 0.198 11 D C 2.221 178.522 176.300 0.002 0.000 0.982 11 D CA 1.082 55.083 54.000 0.001 0.000 0.828 11 D CB 0.015 40.815 40.800 0.001 0.000 0.967 11 D HN 0.401 nan 8.370 nan 0.000 0.464 12 E N -0.413 119.789 120.200 0.003 0.000 2.204 12 E HA -0.148 4.202 4.350 0.000 0.000 0.194 12 E C 1.896 178.500 176.600 0.005 0.000 0.989 12 E CA 0.382 56.784 56.400 0.004 0.000 0.824 12 E CB -0.010 29.692 29.700 0.004 0.000 0.756 12 E HN 0.150 nan 8.360 nan 0.000 0.477 13 L N 1.353 122.579 121.223 0.006 0.000 1.988 13 L HA -0.112 4.228 4.340 0.000 0.000 0.207 13 L C 2.342 179.216 176.870 0.007 0.000 1.071 13 L CA 1.884 56.728 54.840 0.008 0.000 0.744 13 L CB -0.500 41.564 42.059 0.008 0.000 0.893 13 L HN 0.430 nan 8.230 nan 0.000 0.433 14 I N -3.266 117.306 120.570 0.004 0.000 2.830 14 I HA -0.091 4.079 4.170 0.000 0.000 0.263 14 I C 1.204 177.321 176.117 0.001 0.000 1.230 14 I CA 1.190 62.491 61.300 0.002 0.000 1.480 14 I CB -0.581 37.419 38.000 -0.000 0.000 1.095 14 I HN 0.277 nan 8.210 nan 0.000 0.455 15 N N 1.648 120.349 118.700 0.002 0.000 2.270 15 N HA 0.172 4.913 4.740 0.000 0.000 0.198 15 N C -0.361 175.151 175.510 0.002 0.000 1.117 15 N CA 0.110 53.160 53.050 0.001 0.000 0.845 15 N CB 0.149 38.637 38.487 0.001 0.000 0.980 15 N HN 0.502 nan 8.380 nan 0.000 0.486 16 N N 0.355 119.058 118.700 0.005 0.000 2.453 16 N HA 0.193 4.933 4.740 0.000 0.000 0.290 16 N C -0.907 174.609 175.510 0.010 0.000 1.250 16 N CA -0.462 52.593 53.050 0.008 0.000 0.815 16 N CB 1.678 40.172 38.487 0.011 0.000 1.381 16 N HN -0.095 nan 8.380 nan 0.000 0.510 17 D N 1.222 121.630 120.400 0.014 0.000 2.368 17 D HA 0.196 4.836 4.640 0.000 0.000 0.240 17 D C -1.838 174.479 176.300 0.028 0.000 1.169 17 D CA -0.477 53.532 54.000 0.016 0.000 0.906 17 D CB 0.233 41.045 40.800 0.019 0.000 1.187 17 D HN 0.253 nan 8.370 nan 0.000 0.435 18 P HA 0.010 nan 4.420 nan 0.000 0.268 18 P C -0.358 177.001 177.300 0.099 0.000 1.205 18 P CA -0.227 62.903 63.100 0.050 0.000 0.771 18 P CB 0.497 32.214 31.700 0.028 0.000 0.858 19 V N 4.662 124.643 119.914 0.112 0.000 2.555 19 V HA 0.160 4.280 4.120 0.000 0.000 0.286 19 V C 0.091 176.342 176.094 0.261 0.000 1.044 19 V CA 0.090 62.469 62.300 0.132 0.000 1.026 19 V CB 0.353 32.219 31.823 0.072 0.000 0.981 19 V HN 0.660 nan 8.190 nan 0.000 0.480 20 W N 5.481 126.774 121.300 -0.012 0.000 3.036 20 W HA 0.466 5.126 4.660 0.000 0.000 0.337 20 W C -0.154 176.361 176.519 -0.007 0.000 1.055 20 W CA -0.672 56.665 57.345 -0.015 0.000 1.248 20 W CB 2.212 31.665 29.460 -0.012 0.000 1.335 20 W HN 0.683 nan 8.180 nan 0.000 0.446 21 S N 1.726 117.098 115.700 -0.548 0.000 2.672 21 S HA 0.311 4.781 4.470 0.000 0.000 0.276 21 S C 1.113 175.444 174.600 -0.448 0.000 1.207 21 S CA 0.117 58.087 58.200 -0.383 0.000 1.002 21 S CB 1.772 64.790 63.200 -0.303 0.000 0.998 21 S HN 0.491 nan 8.310 nan 0.000 0.542 22 S N 0.693 116.266 115.700 -0.212 0.000 2.428 22 S HA -0.136 4.335 4.470 0.000 0.000 0.230 22 S C 1.647 176.145 174.600 -0.171 0.000 1.014 22 S CA 0.754 58.873 58.200 -0.135 0.000 0.957 22 S CB -0.684 62.485 63.200 -0.052 0.000 0.784 22 S HN 0.728 nan 8.310 nan 0.000 0.499 23 Q N 1.902 121.580 119.800 -0.204 0.000 2.050 23 Q HA 0.012 4.352 4.340 0.000 0.000 0.202 23 Q C 2.076 177.917 176.000 -0.266 0.000 0.980 23 Q CA 1.600 57.294 55.803 -0.181 0.000 0.840 23 Q CB -0.359 28.282 28.738 -0.163 0.000 0.898 23 Q HN 0.494 nan 8.270 nan 0.000 0.424 24 N N 0.230 118.631 118.700 -0.499 0.000 2.069 24 N HA -0.201 4.539 4.740 0.000 0.000 0.191 24 N C 1.634 176.865 175.510 -0.464 0.000 1.031 24 N CA 1.379 53.967 53.050 -0.770 0.000 0.852 24 N CB -0.275 37.103 38.487 -1.848 0.000 1.018 24 N HN 0.227 nan 8.380 nan 0.000 0.423 25 E N 0.769 120.764 120.200 -0.342 0.000 2.058 25 E HA -0.044 4.306 4.350 0.000 0.000 0.194 25 E C 1.820 178.486 176.600 0.111 0.000 0.997 25 E CA 1.396 57.901 56.400 0.176 0.000 0.801 25 E CB -0.309 29.533 29.700 0.237 0.000 0.746 25 E HN 0.179 nan 8.360 nan 0.000 0.450 26 S N 0.146 115.851 115.700 0.009 0.000 2.368 26 S HA -0.121 4.350 4.470 0.000 0.000 0.225 26 S C 1.939 176.541 174.600 0.003 0.000 1.030 26 S CA 1.210 59.420 58.200 0.017 0.000 0.999 26 S CB -0.363 62.832 63.200 -0.008 0.000 0.844 26 S HN 0.260 nan 8.310 nan 0.000 0.459 27 L N 1.353 122.559 121.223 -0.030 0.000 2.012 27 L HA -0.110 4.230 4.340 0.000 0.000 0.210 27 L C 2.360 179.220 176.870 -0.016 0.000 1.073 27 L CA 1.467 56.290 54.840 -0.029 0.000 0.748 27 L CB -0.733 41.298 42.059 -0.046 0.000 0.891 27 L HN 0.440 nan 8.230 nan 0.000 0.431 28 I N -4.377 116.216 120.570 0.039 0.000 3.428 28 I HA -0.029 4.141 4.170 0.000 0.000 0.286 28 I C 1.854 177.999 176.117 0.046 0.000 1.287 28 I CA 0.648 61.974 61.300 0.043 0.000 1.396 28 I CB -0.035 38.014 38.000 0.082 0.000 1.062 28 I HN -0.000 nan 8.210 nan 0.000 0.471 29 S N 1.017 116.758 115.700 0.069 0.000 2.558 29 S HA 0.092 4.563 4.470 0.000 0.000 0.217 29 S C 1.664 176.265 174.600 0.003 0.000 0.975 29 S CA 0.111 58.374 58.200 0.104 0.000 0.912 29 S CB -0.110 63.180 63.200 0.150 0.000 0.776 29 S HN 0.460 nan 8.310 nan 0.000 0.526 30 K N 1.710 122.008 120.400 -0.170 0.000 2.059 30 K HA -0.158 4.162 4.320 0.000 0.000 0.212 30 K C -0.969 175.250 176.600 -0.635 0.000 1.050 30 K CA 1.746 57.762 56.287 -0.452 0.000 0.927 30 K CB -1.233 30.774 32.500 -0.822 0.000 0.714 30 K HN 0.281 nan 8.250 nan 0.000 0.447 31 P HA -0.174 nan 4.420 nan 0.000 0.217 31 P C 1.007 178.342 177.300 0.058 0.000 1.150 31 P CA 1.096 64.058 63.100 -0.230 0.000 0.832 31 P CB -0.003 31.675 31.700 -0.037 0.000 0.787 32 Y N 0.606 120.889 120.300 -0.027 0.000 2.184 32 Y HA -0.124 4.426 4.550 0.000 0.000 0.290 32 Y C 2.050 177.973 175.900 0.039 0.000 1.129 32 Y CA 1.485 59.600 58.100 0.025 0.000 1.144 32 Y CB -0.867 37.609 38.460 0.027 0.000 0.995 32 Y HN -0.165 nan 8.280 nan 0.000 0.513 33 N N -0.430 118.328 118.700 0.097 0.000 2.137 33 N HA -0.263 4.478 4.740 0.000 0.000 0.190 33 N C 2.015 177.527 175.510 0.004 0.000 1.017 33 N CA 1.703 54.780 53.050 0.046 0.000 0.859 33 N CB -0.874 37.664 38.487 0.085 0.000 1.002 33 N HN 0.573 nan 8.380 nan 0.000 0.428 34 H N 0.639 119.709 119.070 0.000 0.000 2.353 34 H HA -0.027 4.529 4.556 0.001 0.000 0.300 34 H C 2.108 177.433 175.328 -0.005 0.000 1.090 34 H CA 1.026 57.121 56.048 0.080 0.000 1.327 34 H CB -0.223 29.716 29.762 0.296 0.000 1.383 34 H HN 0.204 nan 8.280 nan 0.000 0.508 35 I N 0.717 121.186 120.570 -0.168 0.000 2.676 35 I HA -0.193 3.977 4.170 0.000 0.000 0.259 35 I C 1.927 177.876 176.117 -0.280 0.000 1.194 35 I CA 0.419 61.566 61.300 -0.254 0.000 1.473 35 I CB -0.012 37.877 38.000 -0.185 0.000 1.096 35 I HN 0.231 nan 8.210 nan 0.000 0.443 36 L N 0.016 121.061 121.223 -0.296 0.000 2.291 36 L HA -0.149 4.191 4.340 0.000 0.000 0.214 36 L C 2.304 179.097 176.870 -0.129 0.000 1.120 36 L CA 0.612 55.331 54.840 -0.202 0.000 0.799 36 L CB -0.395 41.570 42.059 -0.157 0.000 0.925 36 L HN 0.296 nan 8.230 nan 0.000 0.446 37 L N -0.469 120.663 121.223 -0.153 0.000 2.129 37 L HA -0.174 4.166 4.340 0.000 0.000 0.212 37 L C 0.678 177.493 176.870 -0.091 0.000 1.087 37 L CA 1.186 55.960 54.840 -0.110 0.000 0.757 37 L CB -0.321 41.655 42.059 -0.138 0.000 0.896 37 L HN 0.118 nan 8.230 nan 0.000 0.434 38 K N -0.095 120.237 120.400 -0.114 0.000 2.182 38 K HA 0.339 4.660 4.320 0.000 0.000 0.262 38 K C -2.225 174.348 176.600 -0.045 0.000 0.957 38 K CA -2.505 53.741 56.287 -0.067 0.000 0.842 38 K CB 0.785 33.245 32.500 -0.067 0.000 1.099 38 K HN -0.236 nan 8.250 nan 0.000 0.438 39 P HA 0.096 nan 4.420 nan 0.000 0.269 39 P C -0.091 177.215 177.300 0.011 0.000 1.209 39 P CA -0.241 62.857 63.100 -0.003 0.000 0.776 39 P CB 0.875 32.578 31.700 0.005 0.000 0.876 45 L N 2.930 124.118 121.223 -0.058 0.000 2.197 45 L HA -0.173 4.168 4.340 0.000 0.000 0.215 45 L C 1.637 178.488 176.870 -0.031 0.000 1.095 45 L CA 1.906 56.724 54.840 -0.035 0.000 0.764 45 L CB -0.663 41.386 42.059 -0.016 0.000 0.897 45 L HN 0.239 nan 8.230 nan 0.000 0.436 46 N N -0.185 118.496 118.700 -0.031 0.000 2.025 46 N HA -0.232 4.508 4.740 0.000 0.000 0.194 46 N C 1.893 177.390 175.510 -0.022 0.000 1.069 46 N CA 1.895 54.934 53.050 -0.018 0.000 0.855 46 N CB -0.758 37.722 38.487 -0.012 0.000 1.054 46 N HN 0.356 nan 8.380 nan 0.000 0.427 47 L N 1.427 122.627 121.223 -0.038 0.000 2.082 47 L HA -0.212 4.129 4.340 0.000 0.000 0.223 47 L C 2.135 178.988 176.870 -0.028 0.000 1.086 47 L CA 1.724 56.542 54.840 -0.036 0.000 0.793 47 L CB -0.855 41.140 42.059 -0.107 0.000 0.896 47 L HN 0.388 nan 8.230 nan 0.000 0.441 48 I N -1.612 118.929 120.570 -0.049 0.000 2.286 48 I HA -0.271 3.899 4.170 0.000 0.000 0.248 48 I C 2.249 178.359 176.117 -0.012 0.000 1.115 48 I CA 1.338 62.618 61.300 -0.034 0.000 1.392 48 I CB -0.417 37.558 38.000 -0.042 0.000 1.065 48 I HN 0.185 nan 8.210 nan 0.000 0.418 49 V N 0.256 120.164 119.914 -0.010 0.000 2.548 49 V HA -0.189 3.931 4.120 0.000 0.000 0.249 49 V C 2.457 178.553 176.094 0.003 0.000 1.055 49 V CA 1.285 63.584 62.300 -0.002 0.000 1.065 49 V CB -0.603 31.219 31.823 -0.002 0.000 0.681 49 V HN 0.414 nan 8.190 nan 0.000 0.462 50 Q N 0.104 119.909 119.800 0.009 0.000 2.016 50 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 50 Q C 2.271 178.279 176.000 0.015 0.000 0.978 50 Q CA 1.652 57.465 55.803 0.016 0.000 0.833 50 Q CB -0.432 28.326 28.738 0.034 0.000 0.895 50 Q HN 0.574 nan 8.270 nan 0.000 0.427 51 I N 1.330 121.915 120.570 0.025 0.000 2.423 51 I HA -0.247 3.923 4.170 0.000 0.000 0.254 51 I C 2.106 178.228 176.117 0.009 0.000 1.151 51 I CA 0.799 62.115 61.300 0.027 0.000 1.421 51 I CB -0.426 37.599 38.000 0.043 0.000 1.079 51 I HN 0.292 nan 8.210 nan 0.000 0.431 52 N N 1.239 119.942 118.700 0.005 0.000 2.512 52 N HA -0.113 4.627 4.740 0.000 0.000 0.183 52 N C 1.834 177.342 175.510 -0.003 0.000 1.073 52 N CA 0.320 53.371 53.050 0.002 0.000 0.911 52 N CB 0.173 38.661 38.487 0.001 0.000 0.964 52 N HN 0.402 nan 8.380 nan 0.000 0.447 53 R N -0.066 120.431 120.500 -0.006 0.000 2.115 53 R HA -0.040 4.300 4.340 0.000 0.000 0.230 53 R C 1.967 178.258 176.300 -0.016 0.000 1.111 53 R CA 0.877 56.970 56.100 -0.011 0.000 0.976 53 R CB -0.039 30.252 30.300 -0.015 0.000 0.870 53 R HN 0.117 nan 8.270 nan 0.000 0.445 54 V N 0.530 120.433 119.914 -0.019 0.000 2.500 54 V HA -0.095 4.025 4.120 0.000 0.000 0.243 54 V C 2.180 178.267 176.094 -0.012 0.000 1.039 54 V CA 1.165 63.451 62.300 -0.023 0.000 1.053 54 V CB -0.141 31.662 31.823 -0.033 0.000 0.695 54 V HN 0.194 nan 8.190 nan 0.000 0.463 55 M N -0.474 119.123 119.600 -0.005 0.000 2.334 55 M HA 0.117 4.598 4.480 0.000 0.000 0.266 55 M C 0.756 177.057 176.300 0.001 0.000 1.082 55 M CA 0.613 55.914 55.300 0.001 0.000 1.141 55 M CB -1.019 31.584 32.600 0.006 0.000 1.380 55 M HN 0.432 nan 8.290 nan 0.000 0.440 56 N N 1.543 120.243 118.700 -0.000 0.000 2.740 56 N HA -0.146 4.594 4.740 0.000 0.000 0.248 56 N C -0.741 174.771 175.510 0.003 0.000 1.062 56 N CA 0.384 53.434 53.050 0.000 0.000 0.704 56 N CB -1.815 36.671 38.487 -0.001 0.000 0.968 56 N HN 0.380 nan 8.380 nan 0.000 0.547 57 L N 1.039 122.265 121.223 0.005 0.000 2.417 57 L HA 0.307 4.648 4.340 0.000 0.000 0.268 57 L C -1.238 175.635 176.870 0.006 0.000 1.158 57 L CA -1.196 53.648 54.840 0.007 0.000 0.819 57 L CB 0.099 42.163 42.059 0.008 0.000 1.112 57 L HN -0.091 nan 8.230 nan 0.000 0.458 58 P HA 0.072 nan 4.420 nan 0.000 0.269 58 P C -0.112 177.192 177.300 0.007 0.000 1.215 58 P CA -0.323 62.781 63.100 0.006 0.000 0.780 58 P CB 0.883 32.587 31.700 0.007 0.000 0.898 59 K N 0.966 121.369 120.400 0.006 0.000 2.113 59 K HA -0.176 4.145 4.320 0.000 0.000 0.208 59 K C 1.223 177.827 176.600 0.008 0.000 1.047 59 K CA 1.923 58.214 56.287 0.006 0.000 0.928 59 K CB -0.315 32.188 32.500 0.006 0.000 0.716 59 K HN 0.442 nan 8.250 nan 0.000 0.446 60 D N 0.470 120.875 120.400 0.008 0.000 2.178 60 D HA -0.139 4.501 4.640 0.000 0.000 0.201 60 D C 1.835 178.142 176.300 0.011 0.000 0.980 60 D CA 1.067 55.073 54.000 0.009 0.000 0.842 60 D CB 0.021 40.826 40.800 0.008 0.000 0.948 60 D HN 0.241 nan 8.370 nan 0.000 0.472 61 Q N -0.594 119.213 119.800 0.012 0.000 2.204 61 Q HA 0.026 4.366 4.340 0.000 0.000 0.198 61 Q C 1.948 177.957 176.000 0.014 0.000 0.946 61 Q CA 0.054 55.865 55.803 0.014 0.000 0.859 61 Q CB 0.066 28.813 28.738 0.016 0.000 0.946 61 Q HN 0.147 nan 8.270 nan 0.000 0.474 62 L N 0.673 121.902 121.223 0.011 0.000 2.079 62 L HA -0.170 4.171 4.340 0.000 0.000 0.210 62 L C 2.108 178.984 176.870 0.009 0.000 1.081 62 L CA 2.026 56.871 54.840 0.008 0.000 0.752 62 L CB -0.620 41.443 42.059 0.005 0.000 0.896 62 L HN 0.150 nan 8.230 nan 0.000 0.433 63 A N -0.621 122.206 122.820 0.010 0.000 1.933 63 A HA -0.171 4.149 4.320 0.000 0.000 0.218 63 A C 2.248 179.842 177.584 0.016 0.000 1.175 63 A CA 1.997 54.042 52.037 0.012 0.000 0.628 63 A CB -0.770 18.238 19.000 0.013 0.000 0.814 63 A HN 0.493 nan 8.150 nan 0.000 0.444 64 I N -0.698 119.882 120.570 0.017 0.000 2.286 64 I HA -0.170 4.000 4.170 0.000 0.000 0.245 64 I C 2.292 178.424 176.117 0.024 0.000 1.104 64 I CA 0.792 62.104 61.300 0.020 0.000 1.397 64 I CB -0.261 37.751 38.000 0.020 0.000 1.072 64 I HN 0.132 nan 8.210 nan 0.000 0.417 65 V N 0.028 119.955 119.914 0.022 0.000 2.343 65 V HA -0.312 3.808 4.120 0.000 0.000 0.247 65 V C 2.633 178.738 176.094 0.018 0.000 1.051 65 V CA 2.271 64.585 62.300 0.023 0.000 1.036 65 V CB -0.541 31.290 31.823 0.015 0.000 0.654 65 V HN 0.476 nan 8.190 nan 0.000 0.451 66 S N -0.686 115.021 115.700 0.012 0.000 2.368 66 S HA -0.272 4.198 4.470 0.000 0.000 0.225 66 S C 2.012 176.627 174.600 0.024 0.000 1.030 66 S CA 1.948 60.152 58.200 0.007 0.000 0.999 66 S CB -0.204 62.999 63.200 0.004 0.000 0.844 66 S HN 0.738 nan 8.310 nan 0.000 0.459 67 Q N -0.003 119.816 119.800 0.032 0.000 2.167 67 Q HA 0.013 4.354 4.340 0.000 0.000 0.202 67 Q C 2.175 178.208 176.000 0.055 0.000 0.970 67 Q CA 1.420 57.250 55.803 0.045 0.000 0.855 67 Q CB -0.253 28.506 28.738 0.036 0.000 0.911 67 Q HN 0.580 nan 8.270 nan 0.000 0.438 68 I N 0.046 120.647 120.570 0.053 0.000 2.179 68 I HA -0.254 3.916 4.170 0.000 0.000 0.242 68 I C 2.181 178.347 176.117 0.081 0.000 1.088 68 I CA 0.917 62.264 61.300 0.078 0.000 1.357 68 I CB -0.214 37.843 38.000 0.096 0.000 1.051 68 I HN 0.016 nan 8.210 nan 0.000 0.409 69 V N 0.362 120.304 119.914 0.048 0.000 2.407 69 V HA -0.224 3.897 4.120 0.000 0.000 0.248 69 V C 2.506 178.638 176.094 0.064 0.000 1.055 69 V CA 1.591 63.903 62.300 0.019 0.000 1.049 69 V CB -0.612 31.186 31.823 -0.041 0.000 0.662 69 V HN 0.379 nan 8.190 nan 0.000 0.455 70 E N 0.083 120.330 120.200 0.079 0.000 2.031 70 E HA -0.178 4.173 4.350 0.000 0.000 0.193 70 E C 2.253 178.974 176.600 0.203 0.000 0.994 70 E CA 1.238 57.719 56.400 0.134 0.000 0.800 70 E CB -0.435 29.334 29.700 0.115 0.000 0.752 70 E HN 0.479 nan 8.360 nan 0.000 0.447 71 L N 0.405 121.733 121.223 0.174 0.000 2.012 71 L HA -0.216 4.124 4.340 0.000 0.000 0.210 71 L C 2.599 179.591 176.870 0.202 0.000 1.073 71 L CA 1.016 55.961 54.840 0.174 0.000 0.748 71 L CB -0.328 41.755 42.059 0.041 0.000 0.891 71 L HN 0.155 nan 8.230 nan 0.000 0.431 72 L N -1.445 119.876 121.223 0.163 0.000 2.056 72 L HA -0.261 4.079 4.340 0.000 0.000 0.207 72 L C 2.610 179.589 176.870 0.181 0.000 1.078 72 L CA 1.194 56.126 54.840 0.153 0.000 0.749 72 L CB -0.697 41.366 42.059 0.007 0.000 0.901 72 L HN 0.362 nan 8.230 nan 0.000 0.433 73 H N 0.375 119.484 119.070 0.064 0.000 2.299 73 H HA -0.117 4.439 4.556 0.001 0.000 0.302 73 H C 2.145 177.526 175.328 0.088 0.000 1.078 73 H CA 1.851 57.923 56.048 0.040 0.000 1.323 73 H CB 0.017 29.772 29.762 -0.012 0.000 1.381 73 H HN 0.151 nan 8.280 nan 0.000 0.498 74 N N -0.005 118.698 118.700 0.004 0.000 2.104 74 N HA -0.130 4.610 4.740 0.000 0.000 0.190 74 N C 2.090 177.632 175.510 0.053 0.000 1.024 74 N CA 1.481 54.493 53.050 -0.065 0.000 0.853 74 N CB -0.495 38.002 38.487 0.017 0.000 1.008 74 N HN 0.304 nan 8.380 nan 0.000 0.424 75 S N 0.179 116.016 115.700 0.229 0.000 2.382 75 S HA -0.043 4.427 4.470 0.000 0.000 0.228 75 S C 2.152 176.830 174.600 0.130 0.000 1.027 75 S CA 0.768 59.081 58.200 0.188 0.000 0.991 75 S CB -0.202 63.096 63.200 0.164 0.000 0.823 75 S HN 0.287 nan 8.310 nan 0.000 0.469 76 S N 1.412 117.220 115.700 0.180 0.000 2.368 76 S HA 0.042 4.512 4.470 0.000 0.000 0.225 76 S C 1.748 176.366 174.600 0.029 0.000 1.030 76 S CA 0.915 59.195 58.200 0.132 0.000 0.999 76 S CB -0.350 62.890 63.200 0.066 0.000 0.844 76 S HN 0.400 nan 8.310 nan 0.000 0.459 77 L N 0.919 122.110 121.223 -0.053 0.000 2.093 77 L HA -0.063 4.277 4.340 0.000 0.000 0.208 77 L C 2.192 179.065 176.870 0.005 0.000 1.085 77 L CA 0.827 55.632 54.840 -0.059 0.000 0.755 77 L CB -0.633 41.333 42.059 -0.153 0.000 0.904 77 L HN 0.295 nan 8.230 nan 0.000 0.435 78 L N -0.451 120.786 121.223 0.024 0.000 2.012 78 L HA -0.251 4.089 4.340 0.000 0.000 0.210 78 L C 2.594 179.490 176.870 0.043 0.000 1.073 78 L CA 1.119 55.998 54.840 0.065 0.000 0.748 78 L CB -0.428 41.679 42.059 0.080 0.000 0.891 78 L HN 0.238 nan 8.230 nan 0.000 0.431 79 I N -0.070 120.513 120.570 0.022 0.000 2.202 79 I HA -0.272 3.898 4.170 0.000 0.000 0.242 79 I C 2.254 178.367 176.117 -0.007 0.000 1.091 79 I CA 1.571 62.876 61.300 0.008 0.000 1.368 79 I CB -1.077 36.951 38.000 0.047 0.000 1.058 79 I HN 0.312 nan 8.210 nan 0.000 0.410 80 D N 1.200 121.604 120.400 0.006 0.000 2.123 80 D HA -0.233 4.407 4.640 0.000 0.000 0.196 80 D C 1.657 177.955 176.300 -0.003 0.000 0.992 80 D CA 1.517 55.518 54.000 0.003 0.000 0.833 80 D CB 0.075 40.886 40.800 0.017 0.000 0.954 80 D HN 0.198 nan 8.370 nan 0.000 0.455 81 D N -0.501 119.908 120.400 0.015 0.000 2.178 81 D HA -0.078 4.562 4.640 0.000 0.000 0.202 81 D C 2.181 178.417 176.300 -0.107 0.000 0.974 81 D CA 0.462 54.489 54.000 0.044 0.000 0.841 81 D CB -0.122 40.772 40.800 0.156 0.000 0.953 81 D HN 0.393 nan 8.370 nan 0.000 0.478 82 I N 0.900 121.317 120.570 -0.255 0.000 2.286 82 I HA -0.188 3.983 4.170 0.000 0.000 0.245 82 I C 2.140 178.109 176.117 -0.247 0.000 1.104 82 I CA 0.979 61.971 61.300 -0.515 0.000 1.397 82 I CB -0.055 37.757 38.000 -0.313 0.000 1.072 82 I HN -0.076 nan 8.210 nan 0.000 0.417 83 E N 0.501 120.628 120.200 -0.121 0.000 2.204 83 E HA -0.197 4.153 4.350 0.000 0.000 0.194 83 E C 0.932 177.501 176.600 -0.051 0.000 0.989 83 E CA 1.022 57.383 56.400 -0.064 0.000 0.824 83 E CB 0.055 29.738 29.700 -0.029 0.000 0.756 83 E HN 0.462 nan 8.360 nan 0.000 0.477 84 D N -0.167 120.208 120.400 -0.041 0.000 2.349 84 D HA -0.025 4.615 4.640 0.000 0.000 0.214 84 D C -0.098 176.197 176.300 -0.009 0.000 1.063 84 D CA 0.037 54.028 54.000 -0.015 0.000 0.847 84 D CB -0.213 40.594 40.800 0.011 0.000 0.933 84 D HN 0.132 nan 8.370 nan 0.000 0.513 85 N N 0.515 119.199 118.700 -0.027 0.000 2.705 85 N HA -0.239 4.501 4.740 0.000 0.000 0.255 85 N C -0.422 175.154 175.510 0.111 0.000 1.008 85 N CA -0.045 53.031 53.050 0.044 0.000 0.742 85 N CB -0.445 38.061 38.487 0.031 0.000 0.906 85 N HN 0.153 nan 8.380 nan 0.000 0.541 86 A N 1.189 124.096 122.820 0.146 0.000 2.450 86 A HA 0.296 4.616 4.320 0.000 0.000 0.255 86 A C -0.801 176.831 177.584 0.081 0.000 1.096 86 A CA -0.896 51.199 52.037 0.095 0.000 0.778 86 A CB 0.522 19.579 19.000 0.095 0.000 1.031 86 A HN 0.399 nan 8.150 nan 0.000 0.494 87 P HA 0.135 nan 4.420 nan 0.000 0.239 87 P C -0.158 177.089 177.300 -0.088 0.000 1.188 87 P CA 0.666 63.709 63.100 -0.094 0.000 0.794 87 P CB 0.267 31.881 31.700 -0.144 0.000 0.937 88 L N -0.556 120.636 121.223 -0.052 0.000 2.422 88 L HA 0.624 4.964 4.340 0.000 0.000 0.264 88 L C -0.300 176.603 176.870 0.056 0.000 0.984 88 L CA -1.048 53.792 54.840 -0.001 0.000 0.819 88 L CB 2.705 44.760 42.059 -0.007 0.000 1.330 88 L HN -0.272 nan 8.230 nan 0.000 0.410 89 R N 1.832 122.375 120.500 0.072 0.000 2.564 89 R HA 0.489 4.829 4.340 0.000 0.000 0.284 89 R C -0.708 175.627 176.300 0.058 0.000 1.031 89 R CA -0.750 55.394 56.100 0.073 0.000 0.904 89 R CB 1.111 31.453 30.300 0.069 0.000 1.199 89 R HN 0.523 nan 8.270 nan 0.000 0.443 90 R N 3.313 123.850 120.500 0.061 0.000 3.416 90 R HA -0.215 4.125 4.340 0.000 0.000 0.263 90 R C 0.550 176.879 176.300 0.048 0.000 1.053 90 R CA 1.052 57.179 56.100 0.045 0.000 0.705 90 R CB -1.905 28.399 30.300 0.008 0.000 1.124 90 R HN 1.229 nan 8.270 nan 0.000 0.444 91 G N -0.614 108.236 108.800 0.083 0.000 2.155 91 G HA2 -0.392 3.568 3.960 0.000 0.000 0.257 91 G HA3 -0.392 3.568 3.960 0.000 0.000 0.257 91 G C -0.069 174.876 174.900 0.074 0.000 0.983 91 G CA 0.956 46.111 45.100 0.091 0.000 0.676 91 G HN 0.602 nan 8.290 nan 0.000 0.528 92 Q N -0.432 119.407 119.800 0.066 0.000 2.495 92 Q HA 0.703 5.043 4.340 0.000 0.000 0.287 92 Q C 0.207 176.260 176.000 0.088 0.000 1.078 92 Q CA -0.020 55.828 55.803 0.075 0.000 0.793 92 Q CB 0.796 29.579 28.738 0.076 0.000 1.459 92 Q HN 0.187 nan 8.270 nan 0.000 0.422 93 T N 1.930 116.530 114.554 0.076 0.000 2.934 93 T HA 0.079 4.429 4.350 0.000 0.000 0.306 93 T C -0.094 174.644 174.700 0.064 0.000 1.042 93 T CA 0.491 62.594 62.100 0.004 0.000 1.145 93 T CB 0.207 69.030 68.868 -0.076 0.000 0.982 93 T HN 0.572 nan 8.240 nan 0.000 0.544 94 T N 3.050 117.581 114.554 -0.038 0.000 2.916 94 T HA 0.045 4.395 4.350 0.000 0.000 0.303 94 T C 1.659 176.309 174.700 -0.084 0.000 1.025 94 T CA -0.245 61.847 62.100 -0.013 0.000 1.142 94 T CB 0.384 69.201 68.868 -0.085 0.000 0.947 94 T HN 0.643 nan 8.240 nan 0.000 0.544 95 S N 2.720 118.492 115.700 0.120 0.000 2.387 95 S HA -0.223 4.248 4.470 0.000 0.000 0.230 95 S C 1.684 176.356 174.600 0.119 0.000 1.035 95 S CA 2.119 60.410 58.200 0.152 0.000 1.014 95 S CB -0.507 62.910 63.200 0.362 0.000 0.836 95 S HN 0.996 nan 8.310 nan 0.000 0.466 96 H N 0.456 119.571 119.070 0.075 0.000 2.457 96 H HA 0.159 4.715 4.556 0.000 0.000 0.294 96 H C 1.719 177.041 175.328 -0.009 0.000 1.064 96 H CA 0.983 57.064 56.048 0.054 0.000 1.330 96 H CB -0.450 29.337 29.762 0.041 0.000 1.395 96 H HN 0.291 nan 8.280 nan 0.000 0.541 97 L N -0.177 120.762 121.223 -0.474 0.000 2.313 97 L HA 0.017 4.357 4.340 0.000 0.000 0.214 97 L C 1.823 178.516 176.870 -0.296 0.000 1.119 97 L CA 0.644 55.268 54.840 -0.360 0.000 0.809 97 L CB -0.089 41.717 42.059 -0.422 0.000 0.933 97 L HN 0.368 nan 8.230 nan 0.000 0.449 98 I N -1.660 118.673 120.570 -0.395 0.000 2.499 98 I HA -0.122 4.048 4.170 0.000 0.000 0.243 98 I C 1.565 177.319 176.117 -0.606 0.000 1.085 98 I CA 1.015 61.935 61.300 -0.633 0.000 1.422 98 I CB 0.008 37.338 38.000 -1.116 0.000 1.165 98 I HN 0.002 nan 8.210 nan 0.000 0.440 99 F N 1.025 120.926 119.950 -0.082 0.000 2.776 99 F HA 0.427 4.954 4.527 0.001 0.000 0.300 99 F C 1.141 176.941 175.800 0.000 0.000 1.116 99 F CA 0.207 58.189 58.000 -0.030 0.000 1.375 99 F CB -0.112 38.881 39.000 -0.011 0.000 1.109 99 F HN 0.098 nan 8.300 nan 0.000 0.585 100 G N 0.235 109.109 108.800 0.123 0.000 2.719 100 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 100 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 100 G C 0.303 175.298 174.900 0.158 0.000 1.201 100 G CA -0.618 44.551 45.100 0.115 0.000 0.768 100 G HN -0.102 nan 8.290 nan 0.000 0.629 101 V N 2.436 122.433 119.914 0.138 0.000 2.332 101 V HA -0.126 3.994 4.120 0.000 0.000 0.248 101 V C 0.626 176.766 176.094 0.077 0.000 1.055 101 V CA 2.889 65.253 62.300 0.106 0.000 1.038 101 V CB -1.100 30.756 31.823 0.054 0.000 0.651 101 V HN 0.668 nan 8.190 nan 0.000 0.450 102 P HA -0.100 nan 4.420 nan 0.000 0.214 102 P C 2.023 179.359 177.300 0.059 0.000 1.163 102 P CA 1.742 64.875 63.100 0.054 0.000 0.883 102 P CB -0.095 31.633 31.700 0.048 0.000 0.788 103 S N -1.255 114.492 115.700 0.079 0.000 2.383 103 S HA -0.110 4.361 4.470 0.000 0.000 0.227 103 S C 1.883 176.525 174.600 0.071 0.000 1.026 103 S CA 1.722 59.964 58.200 0.070 0.000 0.981 103 S CB -1.297 61.956 63.200 0.090 0.000 0.818 103 S HN 0.273 nan 8.310 nan 0.000 0.472 104 T N 2.460 117.077 114.554 0.106 0.000 2.777 104 T HA 0.086 4.436 4.350 0.000 0.000 0.266 104 T C 1.737 176.475 174.700 0.063 0.000 1.040 104 T CA 0.888 63.054 62.100 0.111 0.000 1.141 104 T CB -0.317 68.657 68.868 0.176 0.000 0.868 104 T HN 0.305 nan 8.240 nan 0.000 0.444 105 I N 1.553 122.151 120.570 0.046 0.000 2.142 105 I HA -0.209 3.961 4.170 0.000 0.000 0.240 105 I C 2.585 178.710 176.117 0.012 0.000 1.078 105 I CA 1.333 62.644 61.300 0.019 0.000 1.343 105 I CB -0.408 37.607 38.000 0.024 0.000 1.046 105 I HN 0.229 nan 8.210 nan 0.000 0.405 106 N N 0.336 119.053 118.700 0.029 0.000 2.120 106 N HA -0.171 4.569 4.740 0.000 0.000 0.188 106 N C 1.726 177.266 175.510 0.049 0.000 1.024 106 N CA 2.053 55.121 53.050 0.030 0.000 0.852 106 N CB -0.061 38.433 38.487 0.013 0.000 1.003 106 N HN 0.176 nan 8.380 nan 0.000 0.424 107 T N -0.300 114.287 114.554 0.055 0.000 2.777 107 T HA -0.043 4.307 4.350 0.000 0.000 0.266 107 T C 1.838 176.587 174.700 0.081 0.000 1.040 107 T CA 1.242 63.408 62.100 0.109 0.000 1.141 107 T CB -0.596 68.331 68.868 0.098 0.000 0.868 107 T HN 0.424 nan 8.240 nan 0.000 0.444 108 A N 2.067 124.883 122.820 -0.007 0.000 1.883 108 A HA -0.175 4.146 4.320 0.000 0.000 0.217 108 A C 2.153 179.465 177.584 -0.453 0.000 1.186 108 A CA 1.906 53.845 52.037 -0.164 0.000 0.624 108 A CB -0.874 18.023 19.000 -0.173 0.000 0.822 108 A HN 0.619 nan 8.150 nan 0.000 0.444 109 N N -2.042 116.469 118.700 -0.316 0.000 2.188 109 N HA -0.173 4.567 4.740 0.000 0.000 0.184 109 N C 1.769 177.335 175.510 0.094 0.000 1.018 109 N CA 1.348 54.242 53.050 -0.259 0.000 0.858 109 N CB -0.286 38.227 38.487 0.043 0.000 0.989 109 N HN 0.613 nan 8.380 nan 0.000 0.426 110 Y N 1.828 122.134 120.300 0.010 0.000 2.165 110 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 110 Y C 2.113 178.046 175.900 0.056 0.000 1.155 110 Y CA 1.427 59.578 58.100 0.085 0.000 1.164 110 Y CB -0.192 38.264 38.460 -0.008 0.000 0.978 110 Y HN 0.022 nan 8.280 nan 0.000 0.513 111 M N -0.983 118.525 119.600 -0.154 0.000 2.374 111 M HA -0.217 4.263 4.480 0.000 0.000 0.264 111 M C 1.996 178.249 176.300 -0.079 0.000 1.067 111 M CA 1.168 56.288 55.300 -0.299 0.000 1.103 111 M CB -1.570 30.821 32.600 -0.347 0.000 1.402 111 M HN 0.475 nan 8.290 nan 0.000 0.444 112 Y N -0.908 119.305 120.300 -0.144 0.000 2.181 112 Y HA -0.251 4.299 4.550 0.000 0.000 0.288 112 Y C 2.182 177.932 175.900 -0.250 0.000 1.146 112 Y CA 0.804 58.767 58.100 -0.228 0.000 1.164 112 Y CB -0.409 37.782 38.460 -0.447 0.000 0.982 112 Y HN 0.070 nan 8.280 nan 0.000 0.515 113 F N -0.606 119.443 119.950 0.164 0.000 2.367 113 F HA -0.095 4.432 4.527 0.000 0.000 0.298 113 F C 2.200 177.953 175.800 -0.079 0.000 1.094 113 F CA 0.471 58.503 58.000 0.054 0.000 1.409 113 F CB -0.133 38.893 39.000 0.044 0.000 1.064 113 F HN -0.126 nan 8.300 nan 0.000 0.528 114 R N 0.425 120.882 120.500 -0.071 0.000 2.115 114 R HA -0.000 4.340 4.340 0.000 0.000 0.226 114 R C 2.350 178.600 176.300 -0.083 0.000 1.100 114 R CA 1.102 57.094 56.100 -0.180 0.000 0.980 114 R CB -1.114 28.946 30.300 -0.399 0.000 0.875 114 R HN 0.299 nan 8.270 nan 0.000 0.445 115 A N 1.399 124.209 122.820 -0.018 0.000 1.873 115 A HA -0.136 4.184 4.320 0.000 0.000 0.215 115 A C 2.237 179.813 177.584 -0.013 0.000 1.186 115 A CA 1.365 53.438 52.037 0.060 0.000 0.616 115 A CB -0.473 18.645 19.000 0.197 0.000 0.823 115 A HN 0.254 nan 8.150 nan 0.000 0.442 116 M N -0.749 118.783 119.600 -0.114 0.000 2.108 116 M HA -0.263 4.218 4.480 0.000 0.000 0.261 116 M C 2.374 178.489 176.300 -0.308 0.000 1.066 116 M CA 2.361 57.284 55.300 -0.628 0.000 1.107 116 M CB -0.261 32.082 32.600 -0.429 0.000 1.356 116 M HN 0.638 nan 8.290 nan 0.000 0.406 117 Q N 0.310 120.037 119.800 -0.121 0.000 2.170 117 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 117 Q C 1.901 177.870 176.000 -0.053 0.000 0.976 117 Q CA 1.383 57.148 55.803 -0.063 0.000 0.858 117 Q CB -0.161 28.553 28.738 -0.040 0.000 0.907 117 Q HN 0.624 nan 8.270 nan 0.000 0.433 118 L N -0.326 120.862 121.223 -0.058 0.000 2.201 118 L HA -0.156 4.184 4.340 0.000 0.000 0.212 118 L C 2.248 179.112 176.870 -0.010 0.000 1.105 118 L CA 0.391 55.215 54.840 -0.026 0.000 0.775 118 L CB -0.253 41.798 42.059 -0.012 0.000 0.913 118 L HN 0.148 nan 8.230 nan 0.000 0.440 119 V N -0.000 119.887 119.914 -0.045 0.000 2.439 119 V HA -0.320 3.800 4.120 0.000 0.000 0.253 119 V C 2.489 178.666 176.094 0.139 0.000 1.074 119 V CA 2.140 64.436 62.300 -0.006 0.000 1.076 119 V CB -0.727 31.010 31.823 -0.145 0.000 0.664 119 V HN 0.673 nan 8.190 nan 0.000 0.461 120 S N -1.105 114.696 115.700 0.169 0.000 2.603 120 S HA -0.110 4.360 4.470 0.000 0.000 0.229 120 S C 1.585 176.194 174.600 0.014 0.000 0.972 120 S CA 0.693 58.957 58.200 0.107 0.000 0.935 120 S CB -0.257 62.886 63.200 -0.095 0.000 0.769 120 S HN 0.711 nan 8.310 nan 0.000 0.536 121 Q N 0.007 119.821 119.800 0.024 0.000 2.360 121 Q HA 0.334 4.674 4.340 0.000 0.000 0.202 121 Q C 1.423 177.438 176.000 0.024 0.000 0.915 121 Q CA 0.102 55.911 55.803 0.009 0.000 0.943 121 Q CB -0.044 28.697 28.738 0.005 0.000 1.064 121 Q HN 0.597 nan 8.270 nan 0.000 0.511 122 L N -0.652 120.601 121.223 0.050 0.000 2.307 122 L HA 0.087 4.427 4.340 0.000 0.000 0.211 122 L C 0.347 177.250 176.870 0.055 0.000 1.099 122 L CA 0.723 55.594 54.840 0.052 0.000 0.816 122 L CB 0.460 42.555 42.059 0.059 0.000 0.952 122 L HN 0.044 nan 8.230 nan 0.000 0.455 123 T N -3.069 111.527 114.554 0.069 0.000 2.786 123 T HA 0.186 4.536 4.350 0.000 0.000 0.316 123 T C 0.362 175.077 174.700 0.024 0.000 1.503 123 T CA -0.083 62.051 62.100 0.057 0.000 1.019 123 T CB 1.859 70.783 68.868 0.093 0.000 1.415 123 T HN 0.005 nan 8.240 nan 0.000 0.496 124 T N -2.289 112.268 114.554 0.006 0.000 2.975 124 T HA 0.289 4.639 4.350 0.000 0.000 0.257 124 T C 0.279 174.976 174.700 -0.005 0.000 1.003 124 T CA -0.252 61.828 62.100 -0.034 0.000 0.932 124 T CB -0.118 68.730 68.868 -0.034 0.000 1.087 124 T HN 0.390 nan 8.240 nan 0.000 0.512 125 K N 2.529 122.950 120.400 0.035 0.000 2.382 125 K HA 0.151 4.471 4.320 0.000 0.000 0.286 125 K C 0.959 177.617 176.600 0.098 0.000 1.062 125 K CA -0.290 56.028 56.287 0.053 0.000 1.000 125 K CB 0.740 33.274 32.500 0.056 0.000 0.954 125 K HN 0.132 nan 8.250 nan 0.000 0.470 126 E N 3.149 123.400 120.200 0.086 0.000 2.070 126 E HA -0.183 4.167 4.350 0.000 0.000 0.197 126 E C -0.928 175.784 176.600 0.186 0.000 1.004 126 E CA 1.764 58.246 56.400 0.138 0.000 0.805 126 E CB -0.924 28.832 29.700 0.093 0.000 0.744 126 E HN 0.525 nan 8.360 nan 0.000 0.451 127 P HA -0.139 nan 4.420 nan 0.000 0.214 127 P C 1.812 179.177 177.300 0.109 0.000 1.162 127 P CA 0.797 63.956 63.100 0.098 0.000 0.879 127 P CB -0.164 31.566 31.700 0.050 0.000 0.786 128 L N -1.512 119.769 121.223 0.096 0.000 2.046 128 L HA -0.183 4.158 4.340 0.000 0.000 0.208 128 L C 2.416 179.343 176.870 0.095 0.000 1.077 128 L CA 1.773 56.661 54.840 0.080 0.000 0.747 128 L CB -1.647 40.455 42.059 0.072 0.000 0.896 128 L HN -0.103 nan 8.230 nan 0.000 0.432 129 Y N -0.414 119.912 120.300 0.043 0.000 2.097 129 Y HA -0.329 4.221 4.550 0.000 0.000 0.282 129 Y C 2.867 178.794 175.900 0.045 0.000 1.152 129 Y CA 2.334 60.447 58.100 0.021 0.000 1.136 129 Y CB -0.766 37.694 38.460 -0.001 0.000 0.975 129 Y HN 0.440 nan 8.280 nan 0.000 0.498 130 H N 0.550 119.554 119.070 -0.111 0.000 2.352 130 H HA -0.160 4.397 4.556 0.000 0.000 0.299 130 H C 1.716 176.952 175.328 -0.153 0.000 1.097 130 H CA 1.979 57.936 56.048 -0.151 0.000 1.311 130 H CB -0.273 29.477 29.762 -0.020 0.000 1.377 130 H HN 0.411 nan 8.280 nan 0.000 0.504 131 N N 0.515 119.277 118.700 0.103 0.000 2.188 131 N HA -0.097 4.644 4.740 0.000 0.000 0.184 131 N C 2.412 177.920 175.510 -0.004 0.000 1.018 131 N CA 0.736 53.817 53.050 0.053 0.000 0.858 131 N CB -0.404 38.098 38.487 0.025 0.000 0.989 131 N HN 0.365 nan 8.380 nan 0.000 0.426 132 L N 0.422 121.602 121.223 -0.072 0.000 2.056 132 L HA -0.073 4.267 4.340 0.000 0.000 0.207 132 L C 2.010 178.809 176.870 -0.119 0.000 1.078 132 L CA 0.670 55.460 54.840 -0.084 0.000 0.749 132 L CB -0.319 41.678 42.059 -0.103 0.000 0.901 132 L HN 0.090 nan 8.230 nan 0.000 0.433 133 I N -0.153 120.238 120.570 -0.298 0.000 2.315 133 I HA -0.215 3.955 4.170 0.000 0.000 0.248 133 I C 2.515 178.597 176.117 -0.059 0.000 1.117 133 I CA 1.558 62.684 61.300 -0.290 0.000 1.404 133 I CB -1.204 36.485 38.000 -0.520 0.000 1.071 133 I HN 0.264 nan 8.210 nan 0.000 0.419 134 T N 1.298 115.842 114.554 -0.018 0.000 2.777 134 T HA -0.073 4.277 4.350 0.000 0.000 0.266 134 T C 2.075 176.812 174.700 0.062 0.000 1.040 134 T CA 1.111 63.245 62.100 0.057 0.000 1.141 134 T CB -0.132 68.803 68.868 0.113 0.000 0.868 134 T HN 0.202 nan 8.240 nan 0.000 0.444 135 I N 0.343 120.947 120.570 0.056 0.000 2.179 135 I HA -0.138 4.033 4.170 0.000 0.000 0.242 135 I C 2.085 178.245 176.117 0.072 0.000 1.088 135 I CA 1.345 62.676 61.300 0.051 0.000 1.357 135 I CB -0.389 37.637 38.000 0.043 0.000 1.051 135 I HN 0.172 nan 8.210 nan 0.000 0.409 136 F N 2.026 121.935 119.950 -0.069 0.000 2.065 136 F HA -0.349 4.178 4.527 0.000 0.000 0.298 136 F C 2.449 178.199 175.800 -0.083 0.000 1.112 136 F CA 2.175 60.127 58.000 -0.080 0.000 1.212 136 F CB -0.404 38.538 39.000 -0.097 0.000 0.975 136 F HN 0.073 nan 8.300 nan 0.000 0.476 137 N N 0.674 119.518 118.700 0.240 0.000 2.084 137 N HA -0.207 4.534 4.740 0.000 0.000 0.190 137 N C 1.771 177.270 175.510 -0.017 0.000 1.030 137 N CA 2.043 55.160 53.050 0.113 0.000 0.849 137 N CB -0.389 38.169 38.487 0.119 0.000 1.012 137 N HN 0.522 nan 8.380 nan 0.000 0.423 138 E N -0.018 120.179 120.200 -0.004 0.000 2.058 138 E HA -0.160 4.190 4.350 0.000 0.000 0.194 138 E C 1.588 178.154 176.600 -0.057 0.000 0.997 138 E CA 1.023 57.409 56.400 -0.023 0.000 0.801 138 E CB -0.018 29.679 29.700 -0.005 0.000 0.746 138 E HN 0.402 nan 8.360 nan 0.000 0.450 139 E N 0.363 120.510 120.200 -0.088 0.000 2.216 139 E HA -0.082 4.269 4.350 0.000 0.000 0.192 139 E C 2.169 178.673 176.600 -0.160 0.000 0.988 139 E CA 0.426 56.761 56.400 -0.109 0.000 0.834 139 E CB 0.007 29.645 29.700 -0.104 0.000 0.772 139 E HN 0.302 nan 8.360 nan 0.000 0.479 140 L N 0.360 121.435 121.223 -0.247 0.000 2.109 140 L HA -0.063 4.277 4.340 0.000 0.000 0.207 140 L C 2.404 179.249 176.870 -0.043 0.000 1.086 140 L CA 0.584 55.276 54.840 -0.247 0.000 0.760 140 L CB -0.174 41.598 42.059 -0.478 0.000 0.910 140 L HN 0.067 nan 8.230 nan 0.000 0.437 141 I N -0.093 120.430 120.570 -0.079 0.000 2.226 141 I HA -0.302 3.868 4.170 0.000 0.000 0.245 141 I C 2.103 178.217 176.117 -0.005 0.000 1.100 141 I CA 1.083 62.360 61.300 -0.039 0.000 1.374 141 I CB -0.279 37.695 38.000 -0.043 0.000 1.057 141 I HN 0.363 nan 8.210 nan 0.000 0.413 142 N N 0.653 119.336 118.700 -0.030 0.000 2.142 142 N HA -0.172 4.568 4.740 0.000 0.000 0.186 142 N C 1.774 177.259 175.510 -0.042 0.000 1.023 142 N CA 1.066 54.096 53.050 -0.033 0.000 0.852 142 N CB -0.522 37.942 38.487 -0.039 0.000 0.998 142 N HN 0.201 nan 8.380 nan 0.000 0.424 143 L N 1.291 122.480 121.223 -0.058 0.000 2.012 143 L HA -0.154 4.186 4.340 0.000 0.000 0.210 143 L C 2.041 178.819 176.870 -0.154 0.000 1.073 143 L CA 1.830 56.600 54.840 -0.116 0.000 0.748 143 L CB -0.695 41.258 42.059 -0.177 0.000 0.891 143 L HN 0.312 nan 8.230 nan 0.000 0.431 144 H N -0.857 118.149 119.070 -0.107 0.000 2.428 144 H HA -0.026 4.530 4.556 0.000 0.000 0.296 144 H C 2.342 177.624 175.328 -0.077 0.000 1.062 144 H CA 1.194 57.194 56.048 -0.080 0.000 1.350 144 H CB 0.178 29.896 29.762 -0.073 0.000 1.403 144 H HN 0.387 nan 8.280 nan 0.000 0.533 145 R N 0.150 120.665 120.500 0.025 0.000 2.073 145 R HA -0.088 4.252 4.340 0.000 0.000 0.234 145 R C 2.706 178.949 176.300 -0.096 0.000 1.134 145 R CA 1.117 57.197 56.100 -0.035 0.000 0.952 145 R CB -0.412 29.865 30.300 -0.038 0.000 0.850 145 R HN 0.257 nan 8.270 nan 0.000 0.433 146 G N 0.377 109.114 108.800 -0.105 0.000 2.402 146 G HA2 -0.327 3.633 3.960 0.000 0.000 0.216 146 G HA3 -0.327 3.633 3.960 0.000 0.000 0.216 146 G C 1.368 176.159 174.900 -0.181 0.000 1.162 146 G CA 0.629 45.636 45.100 -0.155 0.000 0.777 146 G HN 0.247 nan 8.290 nan 0.000 0.539 147 Q N 0.754 120.470 119.800 -0.140 0.000 2.135 147 Q HA 0.040 4.380 4.340 0.000 0.000 0.204 147 Q C 2.520 178.452 176.000 -0.113 0.000 0.981 147 Q CA 2.086 57.814 55.803 -0.125 0.000 0.856 147 Q CB -0.957 27.697 28.738 -0.140 0.000 0.902 147 Q HN 0.310 nan 8.270 nan 0.000 0.425 148 G N 0.552 109.297 108.800 -0.092 0.000 2.446 148 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 148 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 148 G C 1.376 176.197 174.900 -0.132 0.000 1.168 148 G CA 0.980 46.045 45.100 -0.058 0.000 0.771 148 G HN 0.384 nan 8.290 nan 0.000 0.551 149 L N 0.034 121.075 121.223 -0.304 0.000 2.017 149 L HA -0.073 4.268 4.340 0.000 0.000 0.208 149 L C 2.616 178.950 176.870 -0.893 0.000 1.073 149 L CA 1.440 55.877 54.840 -0.673 0.000 0.745 149 L CB -0.409 41.160 42.059 -0.817 0.000 0.894 149 L HN 0.167 nan 8.230 nan 0.000 0.432 150 D N 0.360 120.421 120.400 -0.564 0.000 2.123 150 D HA -0.185 4.456 4.640 0.000 0.000 0.196 150 D C 2.174 178.441 176.300 -0.055 0.000 0.992 150 D CA 1.307 55.145 54.000 -0.270 0.000 0.833 150 D CB 0.025 40.755 40.800 -0.117 0.000 0.954 150 D HN 0.249 nan 8.370 nan 0.000 0.455 151 I N -0.655 119.886 120.570 -0.048 0.000 2.286 151 I HA -0.245 3.926 4.170 0.000 0.000 0.245 151 I C 2.094 178.271 176.117 0.101 0.000 1.104 151 I CA 0.653 61.972 61.300 0.031 0.000 1.397 151 I CB -0.282 37.739 38.000 0.035 0.000 1.072 151 I HN 0.064 nan 8.210 nan 0.000 0.417 152 Y N 1.048 121.366 120.300 0.031 0.000 2.114 152 Y HA -0.299 4.251 4.550 0.001 0.000 0.284 152 Y C 2.331 178.451 175.900 0.366 0.000 1.143 152 Y CA 1.817 60.047 58.100 0.217 0.000 1.135 152 Y CB -0.234 38.241 38.460 0.024 0.000 0.980 152 Y HN 0.106 nan 8.280 nan 0.000 0.499 153 W N 0.681 122.178 121.300 0.327 0.000 2.338 153 W HA -0.201 4.459 4.660 -0.000 0.000 0.304 153 W C 2.718 179.294 176.519 0.096 0.000 1.212 153 W CA 1.678 59.156 57.345 0.223 0.000 1.264 153 W CB -1.264 28.300 29.460 0.174 0.000 1.142 153 W HN 0.155 nan 8.180 nan 0.000 0.512 154 R N 0.509 121.190 120.500 0.301 0.000 2.066 154 R HA -0.141 4.199 4.340 0.000 0.000 0.232 154 R C 1.571 177.859 176.300 -0.020 0.000 1.131 154 R CA 2.023 58.198 56.100 0.124 0.000 0.955 154 R CB -0.472 29.881 30.300 0.088 0.000 0.851 154 R HN -0.068 nan 8.270 nan 0.000 0.432 155 D N -0.562 119.771 120.400 -0.111 0.000 2.234 155 D HA -0.083 4.557 4.640 0.000 0.000 0.205 155 D C 0.714 176.566 176.300 -0.747 0.000 0.962 155 D CA 0.991 54.743 54.000 -0.412 0.000 0.855 155 D CB 0.092 40.590 40.800 -0.503 0.000 0.951 155 D HN 0.248 nan 8.370 nan 0.000 0.500 156 F N 0.067 119.882 119.950 -0.225 0.000 2.639 156 F HA 0.231 4.758 4.527 0.000 0.000 0.302 156 F C 0.562 176.332 175.800 -0.049 0.000 1.097 156 F CA -0.800 57.078 58.000 -0.203 0.000 1.294 156 F CB 0.041 38.770 39.000 -0.453 0.000 1.027 156 F HN -0.180 nan 8.300 nan 0.000 0.550 157 L N 4.176 125.428 121.223 0.049 0.000 2.514 157 L HA 0.105 4.446 4.340 0.000 0.000 0.280 157 L C -1.496 175.394 176.870 0.033 0.000 1.223 157 L CA -0.814 54.062 54.840 0.060 0.000 0.864 157 L CB 0.259 42.332 42.059 0.024 0.000 1.118 157 L HN -0.114 nan 8.230 nan 0.000 0.494 158 P HA 0.048 nan 4.420 nan 0.000 0.243 158 P C 0.448 177.800 177.300 0.086 0.000 1.672 158 P CA -0.080 63.051 63.100 0.053 0.000 1.000 158 P CB 0.281 32.004 31.700 0.038 0.000 1.562 159 E N 0.710 120.991 120.200 0.136 0.000 2.118 159 E HA -0.090 4.260 4.350 0.000 0.000 0.195 159 E C 0.100 176.790 176.600 0.150 0.000 0.992 159 E CA 0.913 57.412 56.400 0.164 0.000 0.804 159 E CB 0.055 29.906 29.700 0.252 0.000 0.741 159 E HN 0.330 nan 8.360 nan 0.000 0.458 160 I N 1.758 122.425 120.570 0.161 0.000 2.499 160 I HA 0.235 4.405 4.170 0.000 0.000 0.288 160 I C -0.793 175.268 176.117 -0.093 0.000 1.048 160 I CA -0.843 60.495 61.300 0.063 0.000 1.062 160 I CB 2.103 40.205 38.000 0.169 0.000 1.238 160 I HN -0.044 nan 8.210 nan 0.000 0.426 161 I N 7.760 128.244 120.570 -0.144 0.000 2.354 161 I HA 0.337 4.508 4.170 0.000 0.000 0.286 161 I C -2.078 173.832 176.117 -0.345 0.000 1.007 161 I CA -2.361 58.818 61.300 -0.201 0.000 1.167 161 I CB 0.781 38.729 38.000 -0.086 0.000 1.320 161 I HN 0.228 nan 8.210 nan 0.000 0.458 162 P HA 0.171 nan 4.420 nan 0.000 0.272 162 P C 0.074 177.160 177.300 -0.357 0.000 1.223 162 P CA -0.034 62.654 63.100 -0.688 0.000 0.784 162 P CB 0.584 31.489 31.700 -1.324 0.000 0.923 163 T N -2.043 112.367 114.554 -0.240 0.000 2.824 163 T HA 0.112 4.462 4.350 0.000 0.000 0.277 163 T C 1.306 175.939 174.700 -0.112 0.000 0.975 163 T CA -0.441 61.568 62.100 -0.152 0.000 0.966 163 T CB 0.823 69.642 68.868 -0.082 0.000 1.054 163 T HN 0.478 nan 8.240 nan 0.000 0.533 164 Q N -0.063 119.670 119.800 -0.113 0.000 2.096 164 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 164 Q C 2.164 178.237 176.000 0.122 0.000 0.982 164 Q CA 2.056 57.815 55.803 -0.074 0.000 0.850 164 Q CB -0.183 28.507 28.738 -0.079 0.000 0.901 164 Q HN 0.915 nan 8.270 nan 0.000 0.422 165 E N -0.182 120.080 120.200 0.104 0.000 2.058 165 E HA -0.229 4.121 4.350 0.000 0.000 0.194 165 E C 2.004 178.700 176.600 0.162 0.000 0.997 165 E CA 1.550 58.034 56.400 0.141 0.000 0.801 165 E CB -0.100 29.659 29.700 0.098 0.000 0.746 165 E HN 0.467 nan 8.360 nan 0.000 0.450 166 M N -0.419 119.259 119.600 0.131 0.000 2.117 166 M HA -0.154 4.326 4.480 0.000 0.000 0.262 166 M C 2.263 178.783 176.300 0.367 0.000 1.065 166 M CA 1.448 56.873 55.300 0.209 0.000 1.114 166 M CB -0.489 32.174 32.600 0.105 0.000 1.361 166 M HN 0.227 nan 8.290 nan 0.000 0.408 167 Y N 1.554 121.958 120.300 0.173 0.000 2.128 167 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 167 Y C 1.943 177.999 175.900 0.260 0.000 1.154 167 Y CA 1.724 59.992 58.100 0.280 0.000 1.149 167 Y CB -0.269 38.260 38.460 0.114 0.000 0.976 167 Y HN 0.067 nan 8.280 nan 0.000 0.505 168 L N 0.246 121.674 121.223 0.342 0.000 2.131 168 L HA -0.252 4.088 4.340 0.000 0.000 0.210 168 L C 2.058 178.982 176.870 0.091 0.000 1.092 168 L CA 1.253 56.230 54.840 0.229 0.000 0.759 168 L CB -0.609 41.630 42.059 0.300 0.000 0.903 168 L HN 0.304 nan 8.230 nan 0.000 0.435 169 N N -0.426 118.341 118.700 0.112 0.000 2.270 169 N HA -0.165 4.576 4.740 0.000 0.000 0.181 169 N C 1.823 177.343 175.510 0.016 0.000 1.016 169 N CA 1.013 54.105 53.050 0.070 0.000 0.870 169 N CB -0.192 38.354 38.487 0.097 0.000 0.979 169 N HN 0.260 nan 8.380 nan 0.000 0.431 170 M N 0.903 120.513 119.600 0.015 0.000 2.086 170 M HA -0.076 4.404 4.480 0.000 0.000 0.261 170 M C 1.634 177.845 176.300 -0.150 0.000 1.067 170 M CA 1.243 56.483 55.300 -0.100 0.000 1.116 170 M CB -0.477 32.041 32.600 -0.137 0.000 1.348 170 M HN -0.132 nan 8.290 nan 0.000 0.407 171 V N 1.018 120.806 119.914 -0.209 0.000 2.343 171 V HA -0.313 3.807 4.120 0.000 0.000 0.247 171 V C 2.756 178.795 176.094 -0.092 0.000 1.051 171 V CA 1.525 63.718 62.300 -0.178 0.000 1.036 171 V CB -0.743 30.953 31.823 -0.213 0.000 0.654 171 V HN 0.474 nan 8.190 nan 0.000 0.451 172 M N -0.190 119.374 119.600 -0.061 0.000 2.108 172 M HA -0.171 4.309 4.480 0.000 0.000 0.261 172 M C 2.100 178.374 176.300 -0.044 0.000 1.066 172 M CA 1.691 56.966 55.300 -0.042 0.000 1.107 172 M CB -1.363 31.229 32.600 -0.012 0.000 1.356 172 M HN 0.480 nan 8.290 nan 0.000 0.406 173 N N -0.115 118.555 118.700 -0.050 0.000 2.109 173 N HA -0.142 4.598 4.740 0.000 0.000 0.188 173 N C 1.778 177.253 175.510 -0.059 0.000 1.034 173 N CA 1.086 54.104 53.050 -0.053 0.000 0.846 173 N CB -0.114 38.336 38.487 -0.063 0.000 1.010 173 N HN 0.403 nan 8.380 nan 0.000 0.425 174 K N 0.740 121.095 120.400 -0.074 0.000 1.974 174 K HA -0.044 4.276 4.320 0.000 0.000 0.211 174 K C 1.894 178.482 176.600 -0.019 0.000 1.039 174 K CA 1.582 57.829 56.287 -0.066 0.000 0.947 174 K CB -0.177 32.275 32.500 -0.080 0.000 0.735 174 K HN 0.005 nan 8.250 nan 0.000 0.441 175 T N 0.075 114.628 114.554 -0.002 0.000 2.812 175 T HA -0.048 4.302 4.350 0.000 0.000 0.264 175 T C 1.828 176.550 174.700 0.037 0.000 1.042 175 T CA 1.122 63.257 62.100 0.058 0.000 1.140 175 T CB -0.559 68.335 68.868 0.044 0.000 0.870 175 T HN 0.545 nan 8.240 nan 0.000 0.445 176 G N 1.285 110.059 108.800 -0.044 0.000 2.469 176 G HA2 -0.125 3.835 3.960 0.000 0.000 0.220 176 G HA3 -0.125 3.835 3.960 0.000 0.000 0.220 176 G C 1.697 176.616 174.900 0.032 0.000 1.136 176 G CA 1.047 46.122 45.100 -0.042 0.000 0.759 176 G HN 0.566 nan 8.290 nan 0.000 0.562 177 G N 0.854 109.662 108.800 0.012 0.000 2.553 177 G HA2 -0.237 3.724 3.960 0.000 0.000 0.218 177 G HA3 -0.237 3.724 3.960 0.000 0.000 0.218 177 G C 1.667 176.567 174.900 0.000 0.000 1.195 177 G CA 0.841 45.935 45.100 -0.011 0.000 0.779 177 G HN 0.344 nan 8.290 nan 0.000 0.577 178 L N -0.725 120.517 121.223 0.032 0.000 2.156 178 L HA 0.107 4.448 4.340 0.000 0.000 0.208 178 L C 2.808 179.666 176.870 -0.021 0.000 1.095 178 L CA 1.083 55.907 54.840 -0.026 0.000 0.770 178 L CB -0.663 41.354 42.059 -0.070 0.000 0.914 178 L HN 0.232 nan 8.230 nan 0.000 0.439 179 F N 0.229 120.111 119.950 -0.113 0.000 2.113 179 F HA -0.168 4.359 4.527 0.000 0.000 0.297 179 F C 2.792 178.551 175.800 -0.067 0.000 1.103 179 F CA 1.160 59.096 58.000 -0.105 0.000 1.248 179 F CB -0.216 38.714 39.000 -0.117 0.000 0.999 179 F HN -0.025 nan 8.300 nan 0.000 0.475 180 R N -0.040 120.542 120.500 0.137 0.000 2.092 180 R HA -0.144 4.196 4.340 0.000 0.000 0.231 180 R C 2.150 178.467 176.300 0.028 0.000 1.119 180 R CA 1.261 57.400 56.100 0.065 0.000 0.970 180 R CB -0.733 29.588 30.300 0.035 0.000 0.864 180 R HN 0.287 nan 8.270 nan 0.000 0.440 181 L N 0.780 122.002 121.223 -0.002 0.000 2.012 181 L HA -0.188 4.153 4.340 0.000 0.000 0.210 181 L C 1.967 178.830 176.870 -0.013 0.000 1.073 181 L CA 1.957 56.782 54.840 -0.026 0.000 0.748 181 L CB -0.594 41.417 42.059 -0.079 0.000 0.891 181 L HN 0.068 nan 8.230 nan 0.000 0.431 182 T N 0.053 114.588 114.554 -0.032 0.000 2.684 182 T HA -0.217 4.133 4.350 0.000 0.000 0.267 182 T C 1.765 176.463 174.700 -0.003 0.000 1.036 182 T CA 1.850 63.928 62.100 -0.037 0.000 1.148 182 T CB -0.497 68.313 68.868 -0.097 0.000 0.863 182 T HN 0.328 nan 8.240 nan 0.000 0.436 183 L N 1.179 122.414 121.223 0.020 0.000 2.027 183 L HA 0.010 4.350 4.340 0.000 0.000 0.206 183 L C 2.516 179.408 176.870 0.036 0.000 1.074 183 L CA 1.683 56.549 54.840 0.044 0.000 0.745 183 L CB -0.454 41.654 42.059 0.081 0.000 0.898 183 L HN 0.061 nan 8.230 nan 0.000 0.433 184 R N -0.738 119.782 120.500 0.033 0.000 2.091 184 R HA -0.145 4.195 4.340 0.000 0.000 0.238 184 R C 2.296 178.611 176.300 0.025 0.000 1.136 184 R CA 1.736 57.853 56.100 0.028 0.000 0.959 184 R CB -0.621 29.693 30.300 0.024 0.000 0.856 184 R HN 0.391 nan 8.270 nan 0.000 0.437 185 L N 0.194 121.432 121.223 0.025 0.000 2.017 185 L HA -0.209 4.131 4.340 0.000 0.000 0.208 185 L C 2.580 179.464 176.870 0.023 0.000 1.073 185 L CA 1.499 56.355 54.840 0.027 0.000 0.745 185 L CB -0.338 41.741 42.059 0.034 0.000 0.894 185 L HN 0.253 nan 8.230 nan 0.000 0.432 186 M N -0.855 118.757 119.600 0.020 0.000 2.117 186 M HA -0.213 4.267 4.480 0.000 0.000 0.262 186 M C 2.098 178.409 176.300 0.018 0.000 1.065 186 M CA 1.689 57.000 55.300 0.018 0.000 1.114 186 M CB -0.380 32.229 32.600 0.015 0.000 1.361 186 M HN 0.189 nan 8.290 nan 0.000 0.408 187 E N 0.318 120.531 120.200 0.021 0.000 2.150 187 E HA -0.136 4.214 4.350 0.000 0.000 0.193 187 E C 1.998 178.609 176.600 0.017 0.000 0.985 187 E CA 1.138 57.550 56.400 0.019 0.000 0.814 187 E CB -0.094 29.620 29.700 0.023 0.000 0.752 187 E HN 0.506 nan 8.360 nan 0.000 0.466 188 A N 0.441 123.272 122.820 0.019 0.000 2.066 188 A HA -0.042 4.278 4.320 0.000 0.000 0.218 188 A C 1.981 179.577 177.584 0.019 0.000 1.157 188 A CA 0.672 52.720 52.037 0.018 0.000 0.670 188 A CB -0.135 18.876 19.000 0.019 0.000 0.804 188 A HN 0.128 nan 8.150 nan 0.000 0.453 189 L N -0.937 120.297 121.223 0.019 0.000 2.298 189 L HA 0.064 4.404 4.340 0.000 0.000 0.209 189 L C 1.464 178.343 176.870 0.016 0.000 1.084 189 L CA 0.195 55.047 54.840 0.020 0.000 0.816 189 L CB -0.173 41.899 42.059 0.021 0.000 0.967 189 L HN 0.355 nan 8.230 nan 0.000 0.460 190 S N 1.455 117.163 115.700 0.014 0.000 2.642 190 S HA 0.027 4.498 4.470 0.000 0.000 0.308 190 S C -1.702 172.903 174.600 0.009 0.000 1.255 190 S CA -1.139 57.067 58.200 0.010 0.000 1.057 190 S CB 0.060 63.265 63.200 0.009 0.000 0.785 190 S HN 0.098 nan 8.310 nan 0.000 0.500 199 L N 4.679 125.941 121.223 0.065 0.000 2.685 199 L HA 0.229 4.569 4.340 0.000 0.000 0.233 199 L C 1.754 178.730 176.870 0.176 0.000 1.173 199 L CA -0.034 54.878 54.840 0.120 0.000 0.961 199 L CB -0.112 42.013 42.059 0.110 0.000 1.217 199 L HN 0.556 nan 8.230 nan 0.000 0.478 200 V N 1.284 121.263 119.914 0.109 0.000 2.287 200 V HA -0.190 3.930 4.120 0.000 0.000 0.248 200 V C -0.033 176.111 176.094 0.082 0.000 1.053 200 V CA 2.182 64.534 62.300 0.088 0.000 1.027 200 V CB -1.081 30.774 31.823 0.054 0.000 0.646 200 V HN 0.386 nan 8.190 nan 0.000 0.447 201 P HA -0.197 nan 4.420 nan 0.000 0.215 201 P C 1.725 179.075 177.300 0.083 0.000 1.153 201 P CA 1.530 64.671 63.100 0.068 0.000 0.853 201 P CB -0.151 31.592 31.700 0.071 0.000 0.788 202 F N -0.093 119.857 119.950 0.001 0.000 2.102 202 F HA -0.176 4.351 4.527 0.001 0.000 0.298 202 F C 1.962 177.765 175.800 0.005 0.000 1.105 202 F CA 1.317 59.318 58.000 0.001 0.000 1.239 202 F CB -0.913 38.092 39.000 0.009 0.000 0.991 202 F HN -0.240 nan 8.300 nan 0.000 0.474 203 I N 0.946 121.499 120.570 -0.029 0.000 2.394 203 I HA -0.254 3.917 4.170 0.000 0.000 0.251 203 I C 1.981 177.975 176.117 -0.206 0.000 1.136 203 I CA 1.409 62.633 61.300 -0.126 0.000 1.425 203 I CB -0.940 37.129 38.000 0.115 0.000 1.079 203 I HN 0.216 nan 8.210 nan 0.000 0.425 204 N N -0.312 118.307 118.700 -0.133 0.000 2.084 204 N HA -0.214 4.526 4.740 0.000 0.000 0.190 204 N C 1.790 177.175 175.510 -0.209 0.000 1.030 204 N CA 1.172 54.136 53.050 -0.144 0.000 0.849 204 N CB -0.209 38.240 38.487 -0.064 0.000 1.012 204 N HN 0.200 nan 8.380 nan 0.000 0.423 205 L N 1.054 122.154 121.223 -0.205 0.000 2.046 205 L HA -0.076 4.264 4.340 0.000 0.000 0.208 205 L C 1.935 178.624 176.870 -0.301 0.000 1.077 205 L CA 1.253 55.967 54.840 -0.210 0.000 0.747 205 L CB -0.630 41.329 42.059 -0.167 0.000 0.896 205 L HN 0.192 nan 8.230 nan 0.000 0.432 206 L N -0.314 120.629 121.223 -0.467 0.000 2.046 206 L HA -0.049 4.292 4.340 0.000 0.000 0.208 206 L C 2.329 178.920 176.870 -0.465 0.000 1.077 206 L CA 2.088 56.666 54.840 -0.438 0.000 0.747 206 L CB -1.334 40.422 42.059 -0.506 0.000 0.896 206 L HN 0.320 nan 8.230 nan 0.000 0.432 207 G N -0.620 107.730 108.800 -0.750 0.000 2.408 207 G HA2 -0.213 3.748 3.960 0.000 0.000 0.217 207 G HA3 -0.213 3.748 3.960 0.000 0.000 0.217 207 G C 1.621 176.307 174.900 -0.358 0.000 1.150 207 G CA 1.035 45.530 45.100 -1.008 0.000 0.776 207 G HN 0.465 nan 8.290 nan 0.000 0.542 208 I N 0.396 120.831 120.570 -0.225 0.000 2.252 208 I HA -0.098 4.072 4.170 0.000 0.000 0.245 208 I C 2.628 178.717 176.117 -0.047 0.000 1.102 208 I CA 0.696 61.954 61.300 -0.070 0.000 1.385 208 I CB -0.177 37.811 38.000 -0.020 0.000 1.064 208 I HN 0.138 nan 8.210 nan 0.000 0.414 209 I N -0.101 120.417 120.570 -0.088 0.000 2.179 209 I HA -0.358 3.812 4.170 0.000 0.000 0.242 209 I C 2.665 178.752 176.117 -0.051 0.000 1.088 209 I CA 1.711 62.965 61.300 -0.077 0.000 1.357 209 I CB -0.540 37.408 38.000 -0.087 0.000 1.051 209 I HN 0.212 nan 8.210 nan 0.000 0.409 210 Y N 1.682 121.907 120.300 -0.125 0.000 2.114 210 Y HA -0.386 4.164 4.550 0.000 0.000 0.282 210 Y C 2.701 178.605 175.900 0.007 0.000 1.165 210 Y CA 2.267 60.342 58.100 -0.041 0.000 1.148 210 Y CB -0.372 38.072 38.460 -0.026 0.000 0.972 210 Y HN 0.132 nan 8.280 nan 0.000 0.504 211 Q N 0.609 120.392 119.800 -0.027 0.000 2.079 211 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 211 Q C 2.093 178.085 176.000 -0.013 0.000 0.974 211 Q CA 2.339 58.130 55.803 -0.020 0.000 0.840 211 Q CB -0.525 28.287 28.738 0.122 0.000 0.898 211 Q HN 0.707 nan 8.270 nan 0.000 0.430 212 I N -0.309 120.256 120.570 -0.008 0.000 2.394 212 I HA -0.216 3.954 4.170 0.000 0.000 0.251 212 I C 2.533 178.607 176.117 -0.071 0.000 1.136 212 I CA 1.019 62.283 61.300 -0.061 0.000 1.425 212 I CB -0.269 37.553 38.000 -0.296 0.000 1.079 212 I HN 0.196 nan 8.210 nan 0.000 0.425 213 R N 0.909 121.343 120.500 -0.111 0.000 2.090 213 R HA -0.208 4.132 4.340 0.000 0.000 0.228 213 R C 1.971 178.250 176.300 -0.035 0.000 1.110 213 R CA 1.916 57.980 56.100 -0.061 0.000 0.973 213 R CB -0.155 30.086 30.300 -0.098 0.000 0.869 213 R HN 0.260 nan 8.270 nan 0.000 0.440 214 D N 0.370 120.661 120.400 -0.181 0.000 2.097 214 D HA -0.173 4.467 4.640 0.000 0.000 0.195 214 D C 1.205 177.495 176.300 -0.017 0.000 0.989 214 D CA 1.665 55.566 54.000 -0.166 0.000 0.827 214 D CB -0.107 40.506 40.800 -0.311 0.000 0.966 214 D HN 0.174 nan 8.370 nan 0.000 0.456 215 D N -1.037 119.388 120.400 0.042 0.000 2.117 215 D HA -0.177 4.463 4.640 0.000 0.000 0.197 215 D C 1.740 178.097 176.300 0.095 0.000 0.987 215 D CA 0.778 54.836 54.000 0.096 0.000 0.829 215 D CB -0.637 40.261 40.800 0.164 0.000 0.961 215 D HN 0.342 nan 8.370 nan 0.000 0.460 216 Y N 1.342 121.630 120.300 -0.019 0.000 2.128 216 Y HA -0.161 4.390 4.550 0.001 0.000 0.284 216 Y C 2.099 177.986 175.900 -0.021 0.000 1.154 216 Y CA 1.442 59.528 58.100 -0.024 0.000 1.149 216 Y CB -0.369 38.061 38.460 -0.050 0.000 0.976 216 Y HN -0.070 nan 8.280 nan 0.000 0.505 217 L N 0.273 121.478 121.223 -0.029 0.000 2.217 217 L HA -0.197 4.143 4.340 0.000 0.000 0.211 217 L C 2.423 179.236 176.870 -0.096 0.000 1.107 217 L CA 1.172 55.948 54.840 -0.107 0.000 0.783 217 L CB -0.700 41.358 42.059 -0.003 0.000 0.919 217 L HN 0.376 nan 8.230 nan 0.000 0.442 218 N N 0.770 119.438 118.700 -0.053 0.000 2.223 218 N HA -0.162 4.578 4.740 0.000 0.000 0.185 218 N C 1.782 177.261 175.510 -0.051 0.000 1.016 218 N CA 1.245 54.279 53.050 -0.027 0.000 0.863 218 N CB 0.206 38.692 38.487 -0.003 0.000 0.983 218 N HN 0.369 nan 8.380 nan 0.000 0.429 219 L N -0.010 121.151 121.223 -0.104 0.000 2.221 219 L HA 0.025 4.365 4.340 0.000 0.000 0.202 219 L C 2.414 179.216 176.870 -0.112 0.000 1.074 219 L CA 0.471 55.251 54.840 -0.100 0.000 0.795 219 L CB -0.349 41.635 42.059 -0.126 0.000 0.960 219 L HN -0.039 nan 8.230 nan 0.000 0.458 220 K N 0.712 120.941 120.400 -0.286 0.000 2.097 220 K HA -0.158 4.162 4.320 0.000 0.000 0.206 220 K C 1.578 178.096 176.600 -0.138 0.000 1.049 220 K CA 1.391 57.492 56.287 -0.308 0.000 0.933 220 K CB -0.150 31.976 32.500 -0.623 0.000 0.717 220 K HN 0.136 nan 8.250 nan 0.000 0.442 221 D N -0.864 119.481 120.400 -0.092 0.000 2.264 221 D HA -0.129 4.511 4.640 0.000 0.000 0.208 221 D C 1.456 177.764 176.300 0.013 0.000 0.966 221 D CA 0.706 54.681 54.000 -0.041 0.000 0.864 221 D CB -0.062 40.719 40.800 -0.032 0.000 0.933 221 D HN 0.174 nan 8.370 nan 0.000 0.499 222 F N 1.033 120.916 119.950 -0.112 0.000 2.179 222 F HA 0.071 4.598 4.527 0.000 0.000 0.292 222 F C 1.429 177.184 175.800 -0.074 0.000 1.089 222 F CA 0.399 58.347 58.000 -0.087 0.000 1.295 222 F CB -0.088 38.878 39.000 -0.057 0.000 1.041 222 F HN -0.199 nan 8.300 nan 0.000 0.487 229 G N -0.488 108.187 108.800 -0.210 0.000 2.682 229 G HA2 0.509 4.470 3.960 0.000 0.000 0.290 229 G HA3 0.509 4.470 3.960 0.000 0.000 0.290 229 G C -0.890 173.917 174.900 -0.154 0.000 1.425 229 G CA -0.839 44.094 45.100 -0.278 0.000 0.807 229 G HN -0.029 nan 8.290 nan 0.000 0.482 230 F N 0.992 121.045 119.950 0.171 0.000 2.639 230 F HA 0.472 5.000 4.527 0.001 0.000 0.300 230 F C 1.762 177.360 175.800 -0.336 0.000 1.109 230 F CA 0.148 58.218 58.000 0.117 0.000 1.335 230 F CB 0.434 39.462 39.000 0.048 0.000 1.014 230 F HN 0.721 nan 8.300 nan 0.000 0.537 231 A N 0.600 123.322 122.820 -0.165 0.000 2.665 231 A HA -0.365 3.956 4.320 0.000 0.000 0.301 231 A C 1.627 179.094 177.584 -0.196 0.000 1.509 231 A CA 1.046 52.894 52.037 -0.315 0.000 0.789 231 A CB -2.116 16.421 19.000 -0.773 0.000 1.024 231 A HN 0.446 nan 8.150 nan 0.000 0.460 232 E N 0.268 120.451 120.200 -0.027 0.000 2.267 232 E HA -0.138 4.212 4.350 0.000 0.000 0.197 232 E C 1.260 177.845 176.600 -0.026 0.000 0.998 232 E CA 1.570 57.963 56.400 -0.012 0.000 0.830 232 E CB -0.121 29.613 29.700 0.057 0.000 0.751 232 E HN 0.705 nan 8.360 nan 0.000 0.491 233 D N -0.438 119.951 120.400 -0.019 0.000 2.182 233 D HA -0.144 4.496 4.640 0.000 0.000 0.201 233 D C 1.820 178.104 176.300 -0.027 0.000 0.986 233 D CA 0.845 54.843 54.000 -0.004 0.000 0.847 233 D CB -0.107 40.701 40.800 0.013 0.000 0.942 233 D HN 0.326 nan 8.370 nan 0.000 0.467 234 I N 0.545 121.073 120.570 -0.069 0.000 2.202 234 I HA -0.222 3.948 4.170 0.000 0.000 0.242 234 I C 2.182 178.260 176.117 -0.065 0.000 1.091 234 I CA 1.042 62.296 61.300 -0.076 0.000 1.368 234 I CB -0.314 37.612 38.000 -0.122 0.000 1.058 234 I HN -0.044 nan 8.210 nan 0.000 0.410 235 T N 0.140 114.649 114.554 -0.075 0.000 2.803 235 T HA -0.191 4.159 4.350 0.000 0.000 0.269 235 T C 1.571 176.246 174.700 -0.042 0.000 1.052 235 T CA 1.307 63.372 62.100 -0.060 0.000 1.136 235 T CB -0.285 68.543 68.868 -0.066 0.000 0.864 235 T HN 0.429 nan 8.240 nan 0.000 0.467 236 E N 0.116 120.298 120.200 -0.030 0.000 2.435 236 E HA 0.234 4.584 4.350 0.000 0.000 0.195 236 E C 1.536 178.129 176.600 -0.012 0.000 1.029 236 E CA 0.183 56.573 56.400 -0.016 0.000 0.865 236 E CB -0.014 29.687 29.700 0.002 0.000 0.833 236 E HN 0.501 nan 8.360 nan 0.000 0.510 237 G N 2.626 111.417 108.800 -0.015 0.000 2.160 237 G HA2 -0.365 3.595 3.960 0.000 0.000 0.251 237 G HA3 -0.365 3.595 3.960 0.000 0.000 0.251 237 G C 0.193 175.107 174.900 0.024 0.000 1.008 237 G CA 0.484 45.579 45.100 -0.009 0.000 0.724 237 G HN 0.226 nan 8.290 nan 0.000 0.514 238 K N 0.123 120.548 120.400 0.040 0.000 2.448 238 K HA 0.299 4.619 4.320 0.000 0.000 0.278 238 K C 0.731 177.398 176.600 0.112 0.000 1.009 238 K CA -0.640 55.701 56.287 0.090 0.000 0.995 238 K CB 0.064 32.620 32.500 0.093 0.000 0.917 238 K HN 0.010 nan 8.250 nan 0.000 0.481 239 L N 5.236 126.573 121.223 0.190 0.000 2.423 239 L HA 0.061 4.401 4.340 0.000 0.000 0.249 239 L C 0.476 177.495 176.870 0.247 0.000 1.276 239 L CA 0.394 55.346 54.840 0.187 0.000 1.199 239 L CB -1.085 41.137 42.059 0.272 0.000 1.407 239 L HN 0.689 nan 8.230 nan 0.000 0.410 240 S N -0.186 115.603 115.700 0.148 0.000 2.617 240 S HA 0.127 4.598 4.470 0.000 0.000 0.259 240 S C 1.237 175.791 174.600 -0.076 0.000 1.301 240 S CA -0.400 57.900 58.200 0.165 0.000 0.984 240 S CB 0.720 63.987 63.200 0.111 0.000 0.954 240 S HN 0.385 nan 8.310 nan 0.000 0.572 241 F N 2.342 122.066 119.950 -0.377 0.000 2.095 241 F HA 0.076 4.604 4.527 0.000 0.000 0.298 241 F C -1.079 174.535 175.800 -0.309 0.000 1.104 241 F CA 1.451 59.024 58.000 -0.712 0.000 1.232 241 F CB -1.336 37.311 39.000 -0.588 0.000 0.987 241 F HN 0.458 nan 8.300 nan 0.000 0.475 242 P HA -0.173 nan 4.420 nan 0.000 0.217 242 P C 2.015 179.271 177.300 -0.073 0.000 1.150 242 P CA 1.381 64.499 63.100 0.031 0.000 0.832 242 P CB -0.096 31.660 31.700 0.094 0.000 0.787 243 I N -1.024 119.493 120.570 -0.088 0.000 2.315 243 I HA -0.145 4.025 4.170 0.000 0.000 0.248 243 I C 2.223 178.240 176.117 -0.166 0.000 1.117 243 I CA 1.417 62.657 61.300 -0.099 0.000 1.404 243 I CB -1.233 36.731 38.000 -0.059 0.000 1.071 243 I HN -0.128 nan 8.210 nan 0.000 0.419 244 V N 0.667 120.428 119.914 -0.255 0.000 2.343 244 V HA -0.291 3.830 4.120 0.000 0.000 0.247 244 V C 2.627 178.503 176.094 -0.364 0.000 1.051 244 V CA 1.939 64.043 62.300 -0.326 0.000 1.036 244 V CB -0.967 30.587 31.823 -0.447 0.000 0.654 244 V HN 0.492 nan 8.190 nan 0.000 0.451 245 H N 0.792 119.549 119.070 -0.521 0.000 2.321 245 H HA -0.167 4.389 4.556 0.000 0.000 0.300 245 H C 2.236 177.399 175.328 -0.276 0.000 1.087 245 H CA 2.113 57.860 56.048 -0.502 0.000 1.319 245 H CB -0.008 29.386 29.762 -0.612 0.000 1.379 245 H HN 0.379 nan 8.280 nan 0.000 0.501 246 A N 1.242 123.963 122.820 -0.164 0.000 1.902 246 A HA -0.093 4.227 4.320 0.000 0.000 0.217 246 A C 2.906 180.446 177.584 -0.073 0.000 1.181 246 A CA 1.301 53.280 52.037 -0.096 0.000 0.623 246 A CB -0.841 18.132 19.000 -0.045 0.000 0.818 246 A HN 0.434 nan 8.150 nan 0.000 0.443 247 L N -0.296 120.854 121.223 -0.121 0.000 2.093 247 L HA -0.166 4.174 4.340 0.000 0.000 0.208 247 L C 2.259 179.151 176.870 0.037 0.000 1.085 247 L CA 1.139 55.937 54.840 -0.071 0.000 0.755 247 L CB -0.497 41.468 42.059 -0.157 0.000 0.904 247 L HN 0.419 nan 8.230 nan 0.000 0.435 248 N N -0.486 118.146 118.700 -0.112 0.000 2.300 248 N HA -0.151 4.589 4.740 0.000 0.000 0.179 248 N C 1.804 177.227 175.510 -0.145 0.000 1.016 248 N CA 1.031 54.000 53.050 -0.136 0.000 0.876 248 N CB -0.111 38.249 38.487 -0.212 0.000 0.979 248 N HN 0.211 nan 8.380 nan 0.000 0.432 249 F N 2.575 122.295 119.950 -0.383 0.000 2.102 249 F HA -0.206 4.321 4.527 0.000 0.000 0.298 249 F C 2.647 178.354 175.800 -0.156 0.000 1.105 249 F CA 1.840 59.635 58.000 -0.342 0.000 1.239 249 F CB -0.587 38.140 39.000 -0.455 0.000 0.991 249 F HN 0.036 nan 8.300 nan 0.000 0.474 250 T N -1.805 112.839 114.554 0.150 0.000 2.821 250 T HA -0.201 4.149 4.350 0.000 0.000 0.267 250 T C 1.948 176.615 174.700 -0.055 0.000 1.046 250 T CA 1.438 63.600 62.100 0.104 0.000 1.139 250 T CB -0.435 68.565 68.868 0.221 0.000 0.871 250 T HN 0.096 nan 8.240 nan 0.000 0.454 251 K N 1.453 121.807 120.400 -0.077 0.000 2.002 251 K HA -0.029 4.291 4.320 0.000 0.000 0.209 251 K C 2.459 178.931 176.600 -0.214 0.000 1.048 251 K CA 1.968 58.107 56.287 -0.246 0.000 0.930 251 K CB -1.267 31.079 32.500 -0.257 0.000 0.714 251 K HN 0.380 nan 8.250 nan 0.000 0.438 252 T N 1.256 115.674 114.554 -0.225 0.000 2.720 252 T HA -0.091 4.259 4.350 0.000 0.000 0.268 252 T C 1.271 175.804 174.700 -0.277 0.000 1.037 252 T CA 1.445 63.397 62.100 -0.247 0.000 1.144 252 T CB -0.083 68.615 68.868 -0.284 0.000 0.864 252 T HN 0.151 nan 8.240 nan 0.000 0.444 253 K N 0.320 120.500 120.400 -0.368 0.000 2.444 253 K HA 0.250 4.570 4.320 0.000 0.000 0.193 253 K C 1.437 177.927 176.600 -0.185 0.000 1.024 253 K CA 0.441 56.532 56.287 -0.326 0.000 1.077 253 K CB 0.028 32.234 32.500 -0.490 0.000 0.833 253 K HN 0.464 nan 8.250 nan 0.000 0.517 254 G N 2.142 110.847 108.800 -0.159 0.000 2.176 254 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 254 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 254 G C -0.122 174.737 174.900 -0.069 0.000 1.024 254 G CA -0.012 45.022 45.100 -0.109 0.000 0.755 254 G HN 0.421 nan 8.290 nan 0.000 0.507 255 Q N 0.441 120.210 119.800 -0.051 0.000 3.027 255 Q HA 0.294 4.634 4.340 0.000 0.000 0.260 255 Q C 1.671 177.691 176.000 0.033 0.000 1.379 255 Q CA 0.275 56.085 55.803 0.012 0.000 1.038 255 Q CB 0.132 28.909 28.738 0.065 0.000 1.578 255 Q HN 0.435 nan 8.270 nan 0.000 0.571 256 T N 0.466 115.022 114.554 0.004 0.000 2.684 256 T HA -0.223 4.127 4.350 0.000 0.000 0.267 256 T C 1.615 176.353 174.700 0.063 0.000 1.036 256 T CA 1.610 63.718 62.100 0.013 0.000 1.148 256 T CB 0.093 68.954 68.868 -0.012 0.000 0.863 256 T HN 0.486 nan 8.240 nan 0.000 0.436 257 E N 1.148 121.376 120.200 0.047 0.000 2.077 257 E HA -0.168 4.182 4.350 0.000 0.000 0.193 257 E C 2.250 178.887 176.600 0.062 0.000 0.989 257 E CA 1.357 57.786 56.400 0.048 0.000 0.800 257 E CB -0.187 29.534 29.700 0.034 0.000 0.746 257 E HN 0.450 nan 8.360 nan 0.000 0.452 258 Q N -1.255 118.590 119.800 0.074 0.000 2.119 258 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 258 Q C 1.956 178.000 176.000 0.073 0.000 0.972 258 Q CA 1.660 57.506 55.803 0.072 0.000 0.847 258 Q CB -0.400 28.391 28.738 0.088 0.000 0.903 258 Q HN 0.522 nan 8.270 nan 0.000 0.433 259 H N 0.654 119.728 119.070 0.008 0.000 2.290 259 H HA -0.069 4.487 4.556 0.000 0.000 0.298 259 H C 1.364 176.686 175.328 -0.011 0.000 1.087 259 H CA 2.145 58.189 56.048 -0.008 0.000 1.291 259 H CB -0.040 29.709 29.762 -0.021 0.000 1.369 259 H HN 0.327 nan 8.280 nan 0.000 0.492 260 N N -0.668 118.097 118.700 0.110 0.000 2.244 260 N HA -0.157 4.583 4.740 0.000 0.000 0.183 260 N C 1.719 177.222 175.510 -0.011 0.000 1.016 260 N CA 0.853 53.930 53.050 0.044 0.000 0.866 260 N CB 0.020 38.550 38.487 0.071 0.000 0.980 260 N HN 0.423 nan 8.380 nan 0.000 0.430 261 E N 1.562 121.760 120.200 -0.002 0.000 2.107 261 E HA -0.035 4.315 4.350 0.000 0.000 0.191 261 E C 1.725 178.304 176.600 -0.034 0.000 0.982 261 E CA 0.783 57.178 56.400 -0.008 0.000 0.809 261 E CB -0.094 29.611 29.700 0.009 0.000 0.756 261 E HN 0.311 nan 8.360 nan 0.000 0.459 262 I N 0.261 120.794 120.570 -0.062 0.000 2.226 262 I HA -0.283 3.887 4.170 0.000 0.000 0.245 262 I C 2.248 178.303 176.117 -0.103 0.000 1.100 262 I CA 0.955 62.203 61.300 -0.087 0.000 1.374 262 I CB -0.266 37.659 38.000 -0.125 0.000 1.057 262 I HN 0.165 nan 8.210 nan 0.000 0.413 263 L N 0.110 121.249 121.223 -0.140 0.000 2.017 263 L HA -0.228 4.112 4.340 0.000 0.000 0.208 263 L C 2.790 179.623 176.870 -0.062 0.000 1.073 263 L CA 1.404 56.176 54.840 -0.113 0.000 0.745 263 L CB -0.641 41.346 42.059 -0.120 0.000 0.894 263 L HN 0.223 nan 8.230 nan 0.000 0.432 264 R N 0.677 121.149 120.500 -0.045 0.000 2.081 264 R HA -0.171 4.169 4.340 0.000 0.000 0.235 264 R C 2.302 178.584 176.300 -0.030 0.000 1.131 264 R CA 1.536 57.618 56.100 -0.029 0.000 0.960 264 R CB -0.234 30.056 30.300 -0.017 0.000 0.856 264 R HN 0.305 nan 8.270 nan 0.000 0.436 265 I N 0.795 121.346 120.570 -0.032 0.000 2.226 265 I HA -0.305 3.865 4.170 0.000 0.000 0.245 265 I C 2.203 178.298 176.117 -0.036 0.000 1.100 265 I CA 1.129 62.412 61.300 -0.029 0.000 1.374 265 I CB -0.193 37.792 38.000 -0.026 0.000 1.057 265 I HN 0.230 nan 8.210 nan 0.000 0.413 266 L N 0.161 121.358 121.223 -0.043 0.000 2.042 266 L HA -0.237 4.104 4.340 0.000 0.000 0.210 266 L C 2.408 179.254 176.870 -0.041 0.000 1.076 266 L CA 1.402 56.217 54.840 -0.042 0.000 0.749 266 L CB -0.520 41.513 42.059 -0.043 0.000 0.893 266 L HN 0.269 nan 8.230 nan 0.000 0.432 267 L N -0.602 120.596 121.223 -0.042 0.000 2.456 267 L HA -0.166 4.174 4.340 0.000 0.000 0.224 267 L C 2.292 179.137 176.870 -0.041 0.000 1.148 267 L CA 0.510 55.323 54.840 -0.045 0.000 0.825 267 L CB -0.284 41.750 42.059 -0.042 0.000 0.937 267 L HN 0.317 nan 8.230 nan 0.000 0.450 268 L N -0.713 120.489 121.223 -0.035 0.000 2.217 268 L HA -0.051 4.289 4.340 0.000 0.000 0.211 268 L C 0.718 177.568 176.870 -0.035 0.000 1.107 268 L CA 0.084 54.905 54.840 -0.031 0.000 0.783 268 L CB -0.157 41.887 42.059 -0.025 0.000 0.919 268 L HN 0.263 nan 8.230 nan 0.000 0.442 269 R N 0.589 121.066 120.500 -0.039 0.000 3.264 269 R HA -0.150 4.190 4.340 0.000 0.000 0.251 269 R C 0.186 176.463 176.300 -0.038 0.000 0.971 269 R CA 0.747 56.823 56.100 -0.041 0.000 0.658 269 R CB -2.933 27.342 30.300 -0.043 0.000 1.095 269 R HN 0.266 nan 8.270 nan 0.000 0.443 270 T N -1.639 112.892 114.554 -0.037 0.000 2.909 270 T HA 0.410 4.760 4.350 0.000 0.000 0.286 270 T C 1.039 175.717 174.700 -0.037 0.000 1.002 270 T CA -0.090 61.991 62.100 -0.031 0.000 1.074 270 T CB 1.156 70.012 68.868 -0.020 0.000 0.984 270 T HN 0.240 nan 8.240 nan 0.000 0.495 271 S N 2.357 118.042 115.700 -0.026 0.000 2.540 271 S HA 0.137 4.607 4.470 0.000 0.000 0.218 271 S C 0.392 175.002 174.600 0.016 0.000 0.977 271 S CA -0.423 57.764 58.200 -0.022 0.000 0.918 271 S CB -0.005 63.178 63.200 -0.028 0.000 0.806 271 S HN 0.809 nan 8.310 nan 0.000 0.496 272 D N 2.747 123.158 120.400 0.019 0.000 2.434 272 D HA -0.017 4.623 4.640 0.000 0.000 0.252 272 D C 1.149 177.503 176.300 0.090 0.000 1.185 272 D CA 0.245 54.275 54.000 0.049 0.000 0.886 272 D CB 0.883 41.704 40.800 0.035 0.000 1.148 272 D HN 0.358 nan 8.370 nan 0.000 0.483 273 K N 3.483 123.979 120.400 0.159 0.000 2.057 273 K HA -0.157 4.163 4.320 0.000 0.000 0.207 273 K C 0.964 177.722 176.600 0.263 0.000 1.049 273 K CA 1.033 57.508 56.287 0.313 0.000 0.931 273 K CB 0.148 32.831 32.500 0.305 0.000 0.714 273 K HN 0.321 nan 8.250 nan 0.000 0.440 274 D N 1.182 121.671 120.400 0.147 0.000 2.144 274 D HA -0.070 4.570 4.640 0.000 0.000 0.200 274 D C 2.099 178.458 176.300 0.100 0.000 0.978 274 D CA 1.169 55.236 54.000 0.113 0.000 0.833 274 D CB -0.021 40.821 40.800 0.070 0.000 0.961 274 D HN 0.311 nan 8.370 nan 0.000 0.470 275 I N 1.103 121.719 120.570 0.076 0.000 2.315 275 I HA -0.204 3.966 4.170 0.000 0.000 0.248 275 I C 2.367 178.510 176.117 0.044 0.000 1.117 275 I CA 0.927 62.256 61.300 0.048 0.000 1.404 275 I CB -0.060 37.955 38.000 0.024 0.000 1.071 275 I HN -0.112 nan 8.210 nan 0.000 0.419 276 K N 0.402 120.830 120.400 0.046 0.000 2.057 276 K HA -0.157 4.164 4.320 0.000 0.000 0.206 276 K C 2.104 178.751 176.600 0.078 0.000 1.050 276 K CA 1.129 57.407 56.287 -0.016 0.000 0.935 276 K CB -0.190 32.188 32.500 -0.203 0.000 0.715 276 K HN 0.133 nan 8.250 nan 0.000 0.439 277 L N 2.025 123.382 121.223 0.224 0.000 2.093 277 L HA -0.161 4.179 4.340 0.000 0.000 0.208 277 L C 2.368 179.315 176.870 0.129 0.000 1.085 277 L CA 1.630 56.610 54.840 0.233 0.000 0.755 277 L CB -0.265 41.925 42.059 0.219 0.000 0.904 277 L HN 0.053 nan 8.230 nan 0.000 0.435 278 K N -0.777 119.682 120.400 0.099 0.000 2.026 278 K HA -0.233 4.087 4.320 0.000 0.000 0.208 278 K C 2.139 178.777 176.600 0.063 0.000 1.048 278 K CA 1.879 58.213 56.287 0.078 0.000 0.929 278 K CB -0.335 32.200 32.500 0.057 0.000 0.713 278 K HN 0.259 nan 8.250 nan 0.000 0.439 279 L N 1.687 122.934 121.223 0.040 0.000 2.046 279 L HA -0.095 4.245 4.340 0.000 0.000 0.208 279 L C 2.009 178.885 176.870 0.010 0.000 1.077 279 L CA 1.498 56.347 54.840 0.015 0.000 0.747 279 L CB -0.276 41.777 42.059 -0.011 0.000 0.896 279 L HN 0.266 nan 8.230 nan 0.000 0.432 280 I N -0.720 119.861 120.570 0.019 0.000 2.286 280 I HA -0.274 3.897 4.170 0.000 0.000 0.248 280 I C 2.284 178.390 176.117 -0.018 0.000 1.115 280 I CA 0.908 62.208 61.300 0.000 0.000 1.392 280 I CB -0.395 37.631 38.000 0.043 0.000 1.065 280 I HN 0.383 nan 8.210 nan 0.000 0.418 281 Q N 0.262 120.087 119.800 0.041 0.000 2.245 281 Q HA -0.016 4.324 4.340 0.000 0.000 0.201 281 Q C 2.294 178.361 176.000 0.111 0.000 0.955 281 Q CA 1.149 57.002 55.803 0.083 0.000 0.870 281 Q CB -0.030 28.858 28.738 0.250 0.000 0.945 281 Q HN 0.581 nan 8.270 nan 0.000 0.461 282 I N 0.544 121.162 120.570 0.080 0.000 2.226 282 I HA -0.266 3.904 4.170 0.000 0.000 0.245 282 I C 2.123 178.243 176.117 0.006 0.000 1.100 282 I CA 0.964 62.306 61.300 0.069 0.000 1.374 282 I CB -0.224 37.803 38.000 0.044 0.000 1.057 282 I HN 0.149 nan 8.210 nan 0.000 0.413 283 L N 0.116 121.317 121.223 -0.038 0.000 2.141 283 L HA -0.197 4.143 4.340 0.000 0.000 0.209 283 L C 2.510 179.294 176.870 -0.143 0.000 1.094 283 L CA 1.203 55.997 54.840 -0.077 0.000 0.763 283 L CB -0.654 41.367 42.059 -0.062 0.000 0.908 283 L HN 0.273 nan 8.230 nan 0.000 0.437 284 E N 0.649 120.712 120.200 -0.229 0.000 2.028 284 E HA -0.160 4.190 4.350 0.000 0.000 0.190 284 E C 1.855 178.133 176.600 -0.537 0.000 0.984 284 E CA 1.756 57.876 56.400 -0.467 0.000 0.800 284 E CB -0.113 29.101 29.700 -0.810 0.000 0.758 284 E HN 0.424 nan 8.360 nan 0.000 0.448 285 F N -0.572 119.371 119.950 -0.011 0.000 2.622 285 F HA 0.208 4.736 4.527 0.000 0.000 0.288 285 F C 2.112 177.908 175.800 -0.006 0.000 1.120 285 F CA 0.443 58.440 58.000 -0.005 0.000 1.423 285 F CB 0.313 39.316 39.000 0.006 0.000 1.127 285 F HN 0.089 nan 8.300 nan 0.000 0.588 286 D N -0.023 120.469 120.400 0.153 0.000 2.262 286 D HA -0.087 4.553 4.640 0.000 0.000 0.212 286 D C 1.809 178.126 176.300 0.028 0.000 0.964 286 D CA 1.831 55.900 54.000 0.114 0.000 0.875 286 D CB 0.314 41.185 40.800 0.118 0.000 0.996 286 D HN 0.322 nan 8.370 nan 0.000 0.497 287 T N -2.660 111.819 114.554 -0.125 0.000 3.010 287 T HA 0.081 4.431 4.350 0.000 0.000 0.257 287 T C 0.595 174.925 174.700 -0.617 0.000 1.020 287 T CA -0.177 61.624 62.100 -0.498 0.000 0.938 287 T CB 0.151 68.848 68.868 -0.285 0.000 1.049 287 T HN -0.008 nan 8.240 nan 0.000 0.522 288 N N 1.458 119.983 118.700 -0.293 0.000 2.721 288 N HA -0.160 4.580 4.740 0.000 0.000 0.249 288 N C 0.767 176.124 175.510 -0.254 0.000 1.072 288 N CA 0.933 53.850 53.050 -0.221 0.000 0.710 288 N CB -1.808 36.583 38.487 -0.159 0.000 0.993 288 N HN 0.490 nan 8.380 nan 0.000 0.547 289 S N -0.122 115.436 115.700 -0.236 0.000 2.428 289 S HA 0.088 4.559 4.470 0.000 0.000 0.230 289 S C 2.060 176.613 174.600 -0.078 0.000 1.014 289 S CA 0.420 58.462 58.200 -0.262 0.000 0.957 289 S CB 0.253 63.440 63.200 -0.022 0.000 0.784 289 S HN 0.386 nan 8.310 nan 0.000 0.499 290 L N 1.043 122.247 121.223 -0.031 0.000 2.072 290 L HA -0.036 4.304 4.340 0.000 0.000 0.205 290 L C 2.811 179.756 176.870 0.126 0.000 1.079 290 L CA 1.175 56.081 54.840 0.109 0.000 0.752 290 L CB -0.725 41.355 42.059 0.035 0.000 0.906 290 L HN 0.316 nan 8.230 nan 0.000 0.436 291 A N -0.617 122.212 122.820 0.015 0.000 1.898 291 A HA -0.271 4.049 4.320 0.000 0.000 0.216 291 A C 2.204 179.776 177.584 -0.021 0.000 1.181 291 A CA 1.292 53.327 52.037 -0.003 0.000 0.620 291 A CB -0.863 18.127 19.000 -0.017 0.000 0.819 291 A HN 0.458 nan 8.150 nan 0.000 0.442 292 Y N 1.267 121.461 120.300 -0.177 0.000 2.165 292 Y HA -0.224 4.326 4.550 0.001 0.000 0.286 292 Y C 2.613 178.475 175.900 -0.063 0.000 1.155 292 Y CA 2.459 60.448 58.100 -0.186 0.000 1.164 292 Y CB -0.498 37.626 38.460 -0.560 0.000 0.978 292 Y HN 0.311 nan 8.280 nan 0.000 0.513 293 T N 0.476 115.078 114.554 0.079 0.000 2.812 293 T HA -0.172 4.179 4.350 0.000 0.000 0.264 293 T C 1.860 176.380 174.700 -0.300 0.000 1.042 293 T CA 1.542 63.651 62.100 0.014 0.000 1.140 293 T CB -0.261 68.717 68.868 0.182 0.000 0.870 293 T HN 0.292 nan 8.240 nan 0.000 0.445 294 K N 1.400 121.562 120.400 -0.397 0.000 2.063 294 K HA -0.165 4.155 4.320 0.000 0.000 0.208 294 K C 2.311 178.719 176.600 -0.320 0.000 1.048 294 K CA 1.437 57.393 56.287 -0.552 0.000 0.928 294 K CB -0.233 32.061 32.500 -0.343 0.000 0.713 294 K HN 0.292 nan 8.250 nan 0.000 0.442 295 N N -0.218 118.344 118.700 -0.230 0.000 2.188 295 N HA -0.172 4.568 4.740 0.000 0.000 0.184 295 N C 1.908 177.292 175.510 -0.210 0.000 1.018 295 N CA 0.908 53.839 53.050 -0.198 0.000 0.858 295 N CB -0.125 38.257 38.487 -0.175 0.000 0.989 295 N HN 0.184 nan 8.380 nan 0.000 0.426 296 F N 1.873 121.568 119.950 -0.425 0.000 2.134 296 F HA -0.059 4.468 4.527 0.001 0.000 0.299 296 F C 2.239 177.835 175.800 -0.339 0.000 1.097 296 F CA 1.101 58.861 58.000 -0.399 0.000 1.264 296 F CB -0.118 38.605 39.000 -0.462 0.000 1.001 296 F HN 0.010 nan 8.300 nan 0.000 0.479 297 I N 0.107 120.584 120.570 -0.155 0.000 2.179 297 I HA -0.362 3.808 4.170 0.000 0.000 0.242 297 I C 1.946 177.945 176.117 -0.197 0.000 1.088 297 I CA 1.917 63.097 61.300 -0.200 0.000 1.357 297 I CB -0.719 37.113 38.000 -0.281 0.000 1.051 297 I HN 0.206 nan 8.210 nan 0.000 0.409 298 N N 0.260 118.841 118.700 -0.197 0.000 2.104 298 N HA -0.239 4.501 4.740 0.000 0.000 0.190 298 N C 1.852 177.263 175.510 -0.165 0.000 1.024 298 N CA 1.088 54.043 53.050 -0.159 0.000 0.853 298 N CB -0.088 38.315 38.487 -0.140 0.000 1.008 298 N HN 0.413 nan 8.380 nan 0.000 0.424 299 Q N 0.537 120.206 119.800 -0.218 0.000 2.124 299 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 299 Q C 2.070 177.925 176.000 -0.242 0.000 0.977 299 Q CA 0.925 56.584 55.803 -0.239 0.000 0.850 299 Q CB -0.034 28.507 28.738 -0.328 0.000 0.901 299 Q HN 0.428 nan 8.270 nan 0.000 0.429 300 L N -0.393 120.660 121.223 -0.282 0.000 2.056 300 L HA -0.156 4.184 4.340 0.000 0.000 0.207 300 L C 2.309 179.098 176.870 -0.136 0.000 1.078 300 L CA 0.648 55.355 54.840 -0.222 0.000 0.749 300 L CB -0.465 41.471 42.059 -0.205 0.000 0.901 300 L HN 0.086 nan 8.230 nan 0.000 0.433 301 V N 0.334 120.175 119.914 -0.122 0.000 2.407 301 V HA -0.270 3.851 4.120 0.000 0.000 0.248 301 V C 2.235 178.295 176.094 -0.056 0.000 1.055 301 V CA 1.750 64.005 62.300 -0.075 0.000 1.049 301 V CB -0.665 31.115 31.823 -0.071 0.000 0.662 301 V HN 0.489 nan 8.190 nan 0.000 0.455 302 N N -0.178 118.475 118.700 -0.078 0.000 2.166 302 N HA -0.119 4.621 4.740 0.000 0.000 0.186 302 N C 1.783 177.264 175.510 -0.048 0.000 1.019 302 N CA 1.461 54.475 53.050 -0.061 0.000 0.856 302 N CB -0.382 38.060 38.487 -0.075 0.000 0.993 302 N HN 0.421 nan 8.380 nan 0.000 0.426 303 M N 0.094 119.657 119.600 -0.063 0.000 2.144 303 M HA -0.138 4.342 4.480 0.000 0.000 0.260 303 M C 1.615 177.914 176.300 -0.001 0.000 1.067 303 M CA 1.272 56.547 55.300 -0.042 0.000 1.095 303 M CB -0.180 32.384 32.600 -0.061 0.000 1.365 303 M HN 0.107 nan 8.290 nan 0.000 0.406 304 I N -0.408 120.172 120.570 0.016 0.000 2.479 304 I HA -0.222 3.948 4.170 0.000 0.000 0.226 304 I C 2.209 178.356 176.117 0.051 0.000 1.060 304 I CA 0.837 62.182 61.300 0.077 0.000 1.380 304 I CB -0.613 37.464 38.000 0.127 0.000 1.192 304 I HN 0.102 nan 8.210 nan 0.000 0.411 305 K N 0.688 121.113 120.400 0.042 0.000 2.169 305 K HA -0.229 4.091 4.320 0.000 0.000 0.213 305 K C 0.402 177.007 176.600 0.007 0.000 1.050 305 K CA 1.543 57.843 56.287 0.023 0.000 0.935 305 K CB -0.481 32.025 32.500 0.010 0.000 0.722 305 K HN 0.324 nan 8.250 nan 0.000 0.468 306 N N 1.639 120.339 118.700 -0.000 0.000 2.767 306 N HA 0.067 4.808 4.740 0.000 0.000 0.238 306 N C -1.131 174.377 175.510 -0.004 0.000 1.083 306 N CA 0.175 53.221 53.050 -0.007 0.000 0.964 306 N CB 0.932 39.409 38.487 -0.017 0.000 1.252 306 N HN 0.265 nan 8.380 nan 0.000 0.512 307 D N 0.000 120.399 120.400 -0.002 0.000 6.856 307 D HA 0.000 4.640 4.640 0.000 0.000 0.175 307 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 307 D CB 0.000 40.807 40.800 0.012 0.000 0.688 307 D HN 0.000 nan 8.370 nan 0.000 0.683