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 1z2w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLVLVLGDLH IPHRCNSLPA KFKKLLVPGK IQHILCTGNL CTKESYDYLK DATA SEQUENCE TLAGDVHIVR GDFDENLNYP EQKVVTVGQF KIGLIHGHQV IPWGDMASLA DATA SEQUENCE LLQRQFDVDI LISGHTHKFE AFEHENKFYI NPGSATGAYN ALETNIIPSF DATA SEQUENCE VLMDIQASTV VTYVYQLIGD DVKVERIEYK KS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.356 55.300 0.094 0.000 0.988 1 M CB 0.000 32.698 32.600 0.163 0.000 1.302 2 L N 4.748 126.008 121.223 0.061 0.000 2.296 2 L HA 0.899 5.239 4.340 0.000 0.000 0.286 2 L C -1.423 175.491 176.870 0.073 0.000 1.023 2 L CA -0.431 54.446 54.840 0.061 0.000 0.812 2 L CB 1.591 43.665 42.059 0.024 0.000 1.223 2 L HN 0.537 nan 8.230 nan 0.000 0.421 3 V N 5.951 125.926 119.914 0.101 0.000 2.444 3 V HA 0.392 4.512 4.120 0.000 0.000 0.294 3 V C -0.438 175.719 176.094 0.104 0.000 1.022 3 V CA -0.754 61.617 62.300 0.118 0.000 0.850 3 V CB 1.631 33.530 31.823 0.127 0.000 0.992 3 V HN 0.624 nan 8.190 nan 0.000 0.426 4 L N 6.915 128.183 121.223 0.076 0.000 2.305 4 L HA 0.657 4.998 4.340 0.000 0.000 0.281 4 L C -0.394 176.528 176.870 0.086 0.000 1.085 4 L CA 0.363 55.248 54.840 0.075 0.000 0.813 4 L CB 1.437 43.479 42.059 -0.028 0.000 1.157 4 L HN 0.458 nan 8.230 nan 0.000 0.436 5 V N 7.082 127.076 119.914 0.134 0.000 2.483 5 V HA 0.624 4.745 4.120 0.000 0.000 0.297 5 V C -0.216 175.967 176.094 0.149 0.000 1.027 5 V CA -0.518 61.855 62.300 0.121 0.000 0.855 5 V CB 1.265 33.162 31.823 0.123 0.000 0.995 5 V HN 0.866 nan 8.190 nan 0.000 0.424 6 L N 3.124 124.412 121.223 0.107 0.000 2.838 6 L HA 1.126 5.466 4.340 0.000 0.000 0.266 6 L C -0.347 176.581 176.870 0.097 0.000 1.040 6 L CA -0.323 54.587 54.840 0.117 0.000 0.906 6 L CB 2.078 44.179 42.059 0.070 0.000 1.501 6 L HN 0.800 nan 8.230 nan 0.000 0.407 7 G N -0.930 107.932 108.800 0.103 0.000 2.348 7 G HA2 0.359 4.319 3.960 0.000 0.000 0.296 7 G HA3 0.359 4.319 3.960 0.000 0.000 0.296 7 G C -1.370 173.569 174.900 0.066 0.000 1.258 7 G CA 0.103 45.260 45.100 0.095 0.000 0.868 7 G HN 0.889 nan 8.290 nan 0.000 0.488 8 D N -0.303 120.129 120.400 0.054 0.000 2.800 8 D HA -0.140 4.500 4.640 0.000 0.000 0.232 8 D C 1.851 178.129 176.300 -0.036 0.000 1.137 8 D CA 0.978 54.957 54.000 -0.035 0.000 0.718 8 D CB -0.802 39.908 40.800 -0.149 0.000 1.084 8 D HN 0.362 nan 8.370 nan 0.000 0.432 9 L N -0.517 120.699 121.223 -0.011 0.000 2.109 9 L HA -0.083 4.257 4.340 0.000 0.000 0.207 9 L C 1.035 177.997 176.870 0.154 0.000 1.086 9 L CA 0.831 55.710 54.840 0.066 0.000 0.760 9 L CB -0.398 41.697 42.059 0.061 0.000 0.910 9 L HN 0.344 nan 8.230 nan 0.000 0.437 10 H N 0.138 119.286 119.070 0.130 0.000 2.692 10 H HA -0.105 4.452 4.556 0.000 0.000 0.316 10 H C 0.017 175.403 175.328 0.097 0.000 1.176 10 H CA 0.499 56.642 56.048 0.159 0.000 1.142 10 H CB -1.819 28.079 29.762 0.226 0.000 1.475 10 H HN 0.312 nan 8.280 nan 0.000 0.423 11 I N 2.387 123.017 120.570 0.099 0.000 2.331 11 I HA 0.114 4.284 4.170 0.000 0.000 0.292 11 I C -1.199 174.871 176.117 -0.078 0.000 0.998 11 I CA -1.565 59.747 61.300 0.020 0.000 1.267 11 I CB 1.722 39.726 38.000 0.008 0.000 1.386 11 I HN -0.052 nan 8.210 nan 0.000 0.476 12 P HA 0.161 nan 4.420 nan 0.000 0.275 12 P C 0.753 177.995 177.300 -0.096 0.000 1.310 12 P CA 0.459 63.471 63.100 -0.147 0.000 0.904 12 P CB 0.166 31.765 31.700 -0.168 0.000 1.381 13 H N 0.456 119.581 119.070 0.092 0.000 2.395 13 H HA 0.127 4.683 4.556 0.000 0.000 0.299 13 H C 1.927 177.297 175.328 0.070 0.000 1.070 13 H CA 1.219 57.313 56.048 0.076 0.000 1.356 13 H CB 0.273 30.087 29.762 0.088 0.000 1.401 13 H HN 0.063 nan 8.280 nan 0.000 0.524 14 R N -1.149 119.480 120.500 0.216 0.000 2.342 14 R HA 0.266 4.606 4.340 0.000 0.000 0.204 14 R C -0.193 176.186 176.300 0.132 0.000 0.882 14 R CA 0.266 56.464 56.100 0.164 0.000 1.041 14 R CB 1.032 31.449 30.300 0.195 0.000 1.188 14 R HN 0.090 nan 8.270 nan 0.000 0.598 15 C N 1.099 120.475 119.300 0.127 0.000 3.090 15 C HA 0.254 4.714 4.460 0.000 0.000 0.305 15 C C 0.865 175.882 174.990 0.045 0.000 1.292 15 C CA -1.116 57.951 59.018 0.081 0.000 1.482 15 C CB 2.014 29.808 27.740 0.091 0.000 1.897 15 C HN 0.502 nan 8.230 nan 0.000 0.469 16 N N 0.395 119.106 118.700 0.018 0.000 2.356 16 N HA 0.014 4.754 4.740 0.000 0.000 0.178 16 N C 0.101 175.598 175.510 -0.022 0.000 1.075 16 N CA 0.691 53.738 53.050 -0.006 0.000 0.889 16 N CB 0.518 38.999 38.487 -0.010 0.000 0.999 16 N HN 0.871 nan 8.380 nan 0.000 0.464 17 S N -0.681 115.007 115.700 -0.019 0.000 2.595 17 S HA 0.364 4.835 4.470 0.000 0.000 0.270 17 S C -1.095 173.486 174.600 -0.031 0.000 1.145 17 S CA -0.992 57.180 58.200 -0.047 0.000 0.825 17 S CB 0.721 63.880 63.200 -0.068 0.000 1.107 17 S HN -0.038 nan 8.310 nan 0.000 0.461 18 L N 2.366 123.557 121.223 -0.053 0.000 2.514 18 L HA 0.372 4.712 4.340 0.000 0.000 0.280 18 L C -2.037 174.819 176.870 -0.024 0.000 1.223 18 L CA -0.780 54.057 54.840 -0.005 0.000 0.864 18 L CB -0.601 41.439 42.059 -0.031 0.000 1.118 18 L HN 0.581 nan 8.230 nan 0.000 0.494 19 P HA 0.021 nan 4.420 nan 0.000 0.265 19 P C 0.047 177.310 177.300 -0.063 0.000 1.193 19 P CA 0.112 63.141 63.100 -0.118 0.000 0.765 19 P CB 0.465 31.965 31.700 -0.333 0.000 0.823 20 A N 4.668 127.452 122.820 -0.059 0.000 1.948 20 A HA -0.244 4.076 4.320 0.000 0.000 0.220 20 A C 1.850 179.439 177.584 0.008 0.000 1.177 20 A CA 1.608 53.629 52.037 -0.028 0.000 0.636 20 A CB -0.902 18.079 19.000 -0.031 0.000 0.815 20 A HN 0.534 nan 8.150 nan 0.000 0.449 21 K N -1.495 118.899 120.400 -0.010 0.000 2.365 21 K HA 0.044 4.364 4.320 0.000 0.000 0.199 21 K C 1.511 178.251 176.600 0.234 0.000 1.045 21 K CA 0.900 57.222 56.287 0.058 0.000 0.962 21 K CB -0.209 32.298 32.500 0.012 0.000 0.759 21 K HN 0.683 nan 8.250 nan 0.000 0.469 22 F N 1.069 121.049 119.950 0.050 0.000 2.262 22 F HA -0.037 4.490 4.527 0.000 0.000 0.292 22 F C 2.171 177.941 175.800 -0.051 0.000 1.081 22 F CA 0.219 58.254 58.000 0.059 0.000 1.355 22 F CB 0.182 39.236 39.000 0.089 0.000 1.069 22 F HN -0.099 nan 8.300 nan 0.000 0.506 23 K N 0.892 121.374 120.400 0.138 0.000 2.152 23 K HA -0.204 4.116 4.320 0.000 0.000 0.206 23 K C 1.657 178.284 176.600 0.044 0.000 1.048 23 K CA 1.277 57.595 56.287 0.052 0.000 0.933 23 K CB -0.224 32.266 32.500 -0.016 0.000 0.721 23 K HN 0.261 nan 8.250 nan 0.000 0.447 24 K N 0.600 121.033 120.400 0.054 0.000 2.283 24 K HA -0.043 4.277 4.320 0.000 0.000 0.202 24 K C 1.785 178.399 176.600 0.024 0.000 1.048 24 K CA 0.701 57.010 56.287 0.037 0.000 0.948 24 K CB 0.068 32.593 32.500 0.043 0.000 0.742 24 K HN 0.101 nan 8.250 nan 0.000 0.458 25 L N 0.681 121.918 121.223 0.023 0.000 2.509 25 L HA 0.099 4.439 4.340 0.000 0.000 0.222 25 L C 0.210 177.025 176.870 -0.091 0.000 1.123 25 L CA 0.064 54.886 54.840 -0.029 0.000 0.856 25 L CB 0.148 42.185 42.059 -0.036 0.000 0.985 25 L HN 0.052 nan 8.230 nan 0.000 0.456 26 L N 0.255 121.424 121.223 -0.089 0.000 2.305 26 L HA 0.549 4.889 4.340 0.000 0.000 0.284 26 L C -0.695 176.136 176.870 -0.065 0.000 1.013 26 L CA -0.368 54.400 54.840 -0.121 0.000 0.819 26 L CB 2.232 44.197 42.059 -0.157 0.000 1.227 26 L HN -0.270 nan 8.230 nan 0.000 0.417 27 V N 4.795 124.658 119.914 -0.086 0.000 2.925 27 V HA 0.603 4.723 4.120 0.000 0.000 0.311 27 V C -2.296 173.741 176.094 -0.095 0.000 1.104 27 V CA -1.964 60.296 62.300 -0.067 0.000 0.954 27 V CB 3.134 34.930 31.823 -0.046 0.000 1.022 27 V HN 0.530 nan 8.190 nan 0.000 0.427 28 P HA 0.374 nan 4.420 nan 0.000 0.267 28 P C 0.539 177.789 177.300 -0.082 0.000 1.200 28 P CA 1.387 64.427 63.100 -0.100 0.000 0.772 28 P CB 0.729 32.379 31.700 -0.083 0.000 0.855 29 G N 1.152 109.898 108.800 -0.089 0.000 2.141 29 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 29 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 29 G C 0.897 175.756 174.900 -0.069 0.000 0.982 29 G CA 0.052 45.108 45.100 -0.073 0.000 0.662 29 G HN 0.524 nan 8.290 nan 0.000 0.527 30 K N -0.824 119.529 120.400 -0.079 0.000 2.443 30 K HA 0.341 4.661 4.320 0.000 0.000 0.200 30 K C 1.089 177.644 176.600 -0.074 0.000 1.278 30 K CA 0.113 56.359 56.287 -0.068 0.000 0.925 30 K CB 0.759 33.221 32.500 -0.063 0.000 1.225 30 K HN 0.444 nan 8.250 nan 0.000 0.514 31 I N 2.488 123.001 120.570 -0.095 0.000 2.371 31 I HA 0.039 4.209 4.170 0.000 0.000 0.290 31 I C 1.066 177.096 176.117 -0.144 0.000 1.028 31 I CA -0.092 61.148 61.300 -0.099 0.000 1.345 31 I CB 1.502 39.436 38.000 -0.110 0.000 1.407 31 I HN -0.026 nan 8.210 nan 0.000 0.501 32 Q N 3.867 123.559 119.800 -0.181 0.000 2.163 32 Q HA 0.112 4.452 4.340 0.000 0.000 0.198 32 Q C -0.252 175.351 176.000 -0.661 0.000 0.954 32 Q CA 1.327 56.891 55.803 -0.399 0.000 0.851 32 Q CB 0.256 28.734 28.738 -0.434 0.000 0.928 32 Q HN 0.507 nan 8.270 nan 0.000 0.459 33 H N -1.204 117.871 119.070 0.008 0.000 2.717 33 H HA 0.459 5.015 4.556 0.000 0.000 0.366 33 H C -0.795 174.543 175.328 0.017 0.000 1.132 33 H CA -0.728 55.343 56.048 0.038 0.000 1.180 33 H CB 1.481 31.297 29.762 0.091 0.000 1.678 33 H HN -0.002 nan 8.280 nan 0.000 0.537 34 I N 3.413 124.054 120.570 0.119 0.000 2.406 34 I HA 0.207 4.378 4.170 0.000 0.000 0.290 34 I C -0.320 175.869 176.117 0.121 0.000 0.999 34 I CA -0.568 60.768 61.300 0.060 0.000 1.124 34 I CB 1.832 39.799 38.000 -0.055 0.000 1.289 34 I HN 0.200 nan 8.210 nan 0.000 0.441 35 L N 6.334 127.619 121.223 0.103 0.000 2.277 35 L HA 0.422 4.762 4.340 0.000 0.000 0.284 35 L C -0.565 176.346 176.870 0.068 0.000 1.028 35 L CA -0.418 54.480 54.840 0.097 0.000 0.835 35 L CB 1.425 43.523 42.059 0.065 0.000 1.215 35 L HN 0.610 nan 8.230 nan 0.000 0.425 36 C N 2.495 121.830 119.300 0.059 0.000 2.295 36 C HA 0.351 4.811 4.460 0.000 0.000 0.331 36 C C 1.791 176.823 174.990 0.071 0.000 1.280 36 C CA -0.245 58.805 59.018 0.052 0.000 1.746 36 C CB 0.876 28.632 27.740 0.026 0.000 2.328 36 C HN 0.953 nan 8.230 nan 0.000 0.521 37 T N 2.275 116.897 114.554 0.113 0.000 3.160 37 T HA 0.419 4.769 4.350 0.000 0.000 0.257 37 T C 1.005 175.890 174.700 0.308 0.000 1.147 37 T CA 0.841 63.052 62.100 0.184 0.000 1.064 37 T CB -0.485 68.493 68.868 0.184 0.000 0.949 37 T HN 2.047 nan 8.240 nan 0.000 0.526 38 G N 1.900 110.804 108.800 0.173 0.000 2.627 38 G HA2 -0.188 3.772 3.960 0.000 0.000 0.214 38 G HA3 -0.188 3.772 3.960 0.000 0.000 0.214 38 G C -0.182 174.747 174.900 0.048 0.000 1.331 38 G CA -0.509 44.649 45.100 0.097 0.000 0.891 38 G HN 0.530 nan 8.290 nan 0.000 0.539 39 N N -0.745 117.889 118.700 -0.109 0.000 2.714 39 N HA -0.190 4.550 4.740 0.000 0.000 0.252 39 N C 1.516 176.908 175.510 -0.196 0.000 1.014 39 N CA 0.533 53.465 53.050 -0.197 0.000 0.735 39 N CB -0.623 37.704 38.487 -0.267 0.000 0.924 39 N HN 0.577 nan 8.380 nan 0.000 0.540 40 L N -1.482 119.724 121.223 -0.028 0.000 2.131 40 L HA -0.077 4.263 4.340 0.000 0.000 0.206 40 L C 1.596 178.475 176.870 0.016 0.000 1.087 40 L CA 1.214 56.066 54.840 0.019 0.000 0.767 40 L CB -0.002 42.120 42.059 0.105 0.000 0.917 40 L HN 0.681 nan 8.230 nan 0.000 0.441 41 C N -2.335 116.987 119.300 0.037 0.000 5.989 41 C HA -0.182 4.278 4.460 0.000 0.000 0.282 41 C C 0.915 175.949 174.990 0.074 0.000 1.997 41 C CA 0.419 59.481 59.018 0.072 0.000 1.777 41 C CB -1.532 26.290 27.740 0.137 0.000 2.861 41 C HN 0.566 nan 8.230 nan 0.000 0.490 42 T N -1.156 113.441 114.554 0.071 0.000 2.883 42 T HA 0.448 4.798 4.350 0.000 0.000 0.296 42 T C 0.529 175.292 174.700 0.104 0.000 1.117 42 T CA 0.086 62.222 62.100 0.060 0.000 1.006 42 T CB 1.846 70.727 68.868 0.022 0.000 1.191 42 T HN 0.362 nan 8.240 nan 0.000 0.508 43 K N 0.801 121.250 120.400 0.081 0.000 2.020 43 K HA -0.161 4.159 4.320 0.000 0.000 0.212 43 K C 1.728 178.427 176.600 0.165 0.000 1.050 43 K CA 2.284 58.644 56.287 0.122 0.000 0.929 43 K CB -0.063 32.480 32.500 0.071 0.000 0.714 43 K HN 0.621 nan 8.250 nan 0.000 0.443 44 E N -0.304 119.960 120.200 0.106 0.000 2.209 44 E HA -0.151 4.200 4.350 0.000 0.000 0.196 44 E C 1.930 178.608 176.600 0.131 0.000 0.993 44 E CA 1.373 57.833 56.400 0.100 0.000 0.819 44 E CB 0.083 29.813 29.700 0.049 0.000 0.745 44 E HN 0.230 nan 8.360 nan 0.000 0.477 45 S N -0.211 115.573 115.700 0.141 0.000 2.395 45 S HA -0.117 4.353 4.470 0.000 0.000 0.225 45 S C 1.613 176.337 174.600 0.206 0.000 1.027 45 S CA 0.530 58.831 58.200 0.168 0.000 0.965 45 S CB -0.226 63.050 63.200 0.127 0.000 0.812 45 S HN 0.371 nan 8.310 nan 0.000 0.482 46 Y N 2.880 123.237 120.300 0.094 0.000 2.145 46 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 46 Y C 1.807 177.737 175.900 0.049 0.000 1.145 46 Y CA 1.730 59.871 58.100 0.069 0.000 1.148 46 Y CB -0.375 38.149 38.460 0.106 0.000 0.981 46 Y HN 0.155 nan 8.280 nan 0.000 0.507 47 D N -0.696 119.807 120.400 0.171 0.000 2.149 47 D HA -0.254 4.386 4.640 0.000 0.000 0.198 47 D C 1.890 178.175 176.300 -0.026 0.000 0.990 47 D CA 1.647 55.672 54.000 0.042 0.000 0.839 47 D CB -0.864 40.000 40.800 0.106 0.000 0.948 47 D HN 0.494 nan 8.370 nan 0.000 0.460 48 Y N 1.680 121.933 120.300 -0.078 0.000 2.128 48 Y HA -0.177 4.373 4.550 0.000 0.000 0.284 48 Y C 2.169 177.979 175.900 -0.151 0.000 1.154 48 Y CA 1.248 59.292 58.100 -0.093 0.000 1.149 48 Y CB -0.631 37.789 38.460 -0.066 0.000 0.976 48 Y HN -0.077 nan 8.280 nan 0.000 0.505 49 L N 0.151 121.145 121.223 -0.382 0.000 2.083 49 L HA -0.240 4.100 4.340 0.000 0.000 0.209 49 L C 2.467 179.047 176.870 -0.483 0.000 1.083 49 L CA 1.639 56.172 54.840 -0.511 0.000 0.752 49 L CB -0.596 41.238 42.059 -0.374 0.000 0.899 49 L HN 0.147 nan 8.230 nan 0.000 0.433 50 K N -0.232 119.881 120.400 -0.478 0.000 2.209 50 K HA -0.142 4.178 4.320 0.000 0.000 0.204 50 K C 2.125 178.569 176.600 -0.261 0.000 1.048 50 K CA 1.802 57.865 56.287 -0.373 0.000 0.940 50 K CB -0.270 32.021 32.500 -0.348 0.000 0.729 50 K HN 0.506 nan 8.250 nan 0.000 0.451 51 T N -0.665 113.737 114.554 -0.253 0.000 2.962 51 T HA -0.042 4.308 4.350 0.000 0.000 0.270 51 T C 1.891 176.452 174.700 -0.232 0.000 1.088 51 T CA 0.684 62.667 62.100 -0.195 0.000 1.127 51 T CB -0.180 68.606 68.868 -0.137 0.000 0.883 51 T HN 0.090 nan 8.240 nan 0.000 0.493 52 L N 0.398 121.421 121.223 -0.334 0.000 2.270 52 L HA 0.485 4.825 4.340 0.000 0.000 0.210 52 L C 1.385 178.118 176.870 -0.228 0.000 1.104 52 L CA 0.381 55.038 54.840 -0.304 0.000 0.804 52 L CB -0.337 41.473 42.059 -0.414 0.000 0.937 52 L HN 0.463 nan 8.230 nan 0.000 0.450 53 A N -1.304 121.381 122.820 -0.224 0.000 2.609 53 A HA 0.610 4.930 4.320 0.000 0.000 0.291 53 A C 0.460 177.942 177.584 -0.169 0.000 1.096 53 A CA 0.089 52.015 52.037 -0.185 0.000 0.684 53 A CB 0.804 19.698 19.000 -0.177 0.000 1.282 53 A HN 0.025 nan 8.150 nan 0.000 0.412 54 G N -0.895 107.817 108.800 -0.147 0.000 2.603 54 G HA2 0.284 4.244 3.960 0.000 0.000 0.214 54 G HA3 0.284 4.244 3.960 0.000 0.000 0.214 54 G C -0.103 174.735 174.900 -0.103 0.000 1.140 54 G CA 1.121 46.152 45.100 -0.116 0.000 0.800 54 G HN 0.677 nan 8.290 nan 0.000 0.533 55 D N 0.482 120.820 120.400 -0.103 0.000 2.438 55 D HA 0.414 5.054 4.640 0.000 0.000 0.257 55 D C -0.795 175.424 176.300 -0.136 0.000 1.148 55 D CA -0.379 53.578 54.000 -0.072 0.000 0.902 55 D CB 1.367 42.255 40.800 0.147 0.000 1.062 55 D HN -0.123 nan 8.370 nan 0.000 0.518 56 V N 4.819 124.583 119.914 -0.249 0.000 2.370 56 V HA 0.340 4.460 4.120 0.000 0.000 0.279 56 V C -0.138 175.768 176.094 -0.313 0.000 1.029 56 V CA -0.663 61.502 62.300 -0.225 0.000 0.870 56 V CB 1.347 33.023 31.823 -0.245 0.000 0.984 56 V HN 0.529 nan 8.190 nan 0.000 0.451 57 H N 5.419 124.491 119.070 0.004 0.000 2.511 57 H HA 0.604 5.160 4.556 0.000 0.000 0.328 57 H C -0.615 174.684 175.328 -0.048 0.000 1.044 57 H CA -0.287 55.756 56.048 -0.010 0.000 1.212 57 H CB 2.501 32.260 29.762 -0.005 0.000 1.428 57 H HN 0.580 nan 8.280 nan 0.000 0.483 58 I N 3.507 124.055 120.570 -0.037 0.000 2.730 58 I HA 0.384 4.554 4.170 0.000 0.000 0.298 58 I C -0.632 175.367 176.117 -0.196 0.000 1.089 58 I CA -0.986 60.206 61.300 -0.179 0.000 1.041 58 I CB 1.833 39.589 38.000 -0.408 0.000 1.235 58 I HN 0.323 nan 8.210 nan 0.000 0.423 59 V N 3.445 123.309 119.914 -0.084 0.000 2.994 59 V HA 0.631 4.751 4.120 0.000 0.000 0.318 59 V C -0.296 175.857 176.094 0.099 0.000 1.085 59 V CA -0.978 61.334 62.300 0.021 0.000 0.998 59 V CB 1.623 33.488 31.823 0.069 0.000 1.063 59 V HN 0.881 nan 8.190 nan 0.000 0.447 60 R N 1.139 121.748 120.500 0.182 0.000 2.216 60 R HA 0.596 4.937 4.340 0.000 0.000 0.332 60 R C 0.323 176.672 176.300 0.082 0.000 1.056 60 R CA 0.332 56.546 56.100 0.191 0.000 0.901 60 R CB 0.521 30.911 30.300 0.150 0.000 1.039 60 R HN 1.192 nan 8.270 nan 0.000 0.456 61 G N 2.188 110.928 108.800 -0.101 0.000 2.537 61 G HA2 0.098 4.058 3.960 0.000 0.000 0.297 61 G HA3 0.098 4.058 3.960 0.000 0.000 0.297 61 G C -0.884 173.778 174.900 -0.395 0.000 1.310 61 G CA -0.778 44.044 45.100 -0.463 0.000 1.027 61 G HN 0.808 nan 8.290 nan 0.000 0.505 62 D N -1.471 118.553 120.400 -0.626 0.000 2.425 62 D HA 0.085 4.725 4.640 0.000 0.000 0.247 62 D C 0.141 176.289 176.300 -0.253 0.000 1.147 62 D CA -0.443 53.133 54.000 -0.707 0.000 0.879 62 D CB 0.442 40.720 40.800 -0.870 0.000 1.179 62 D HN 0.448 nan 8.370 nan 0.000 0.456 63 F N -1.360 118.516 119.950 -0.125 0.000 3.069 63 F HA -0.248 4.279 4.527 0.000 0.000 0.285 63 F C 0.025 175.808 175.800 -0.027 0.000 0.827 63 F CA 0.585 58.557 58.000 -0.046 0.000 1.108 63 F CB -1.566 37.436 39.000 0.003 0.000 1.252 63 F HN 0.278 nan 8.300 nan 0.000 0.483 64 D N 0.785 121.209 120.400 0.041 0.000 2.350 64 D HA 0.179 4.819 4.640 0.000 0.000 0.249 64 D C 1.307 177.598 176.300 -0.014 0.000 1.119 64 D CA -0.124 53.894 54.000 0.029 0.000 0.886 64 D CB 0.884 41.693 40.800 0.014 0.000 1.195 64 D HN 0.320 nan 8.370 nan 0.000 0.437 65 E N 1.017 121.203 120.200 -0.022 0.000 2.013 65 E HA -0.183 4.167 4.350 0.000 0.000 0.202 65 E C 0.579 177.069 176.600 -0.183 0.000 1.018 65 E CA 0.777 57.133 56.400 -0.074 0.000 0.834 65 E CB 0.032 29.692 29.700 -0.068 0.000 0.770 65 E HN 0.334 nan 8.360 nan 0.000 0.459 66 N N 1.080 119.563 118.700 -0.361 0.000 2.429 66 N HA -0.059 4.681 4.740 0.000 0.000 0.271 66 N C 0.129 175.347 175.510 -0.486 0.000 1.272 66 N CA 0.306 52.997 53.050 -0.598 0.000 0.921 66 N CB 0.558 38.279 38.487 -1.275 0.000 1.128 66 N HN 0.120 nan 8.380 nan 0.000 0.481 67 L N 2.383 123.439 121.223 -0.277 0.000 2.592 67 L HA 0.157 4.498 4.340 0.000 0.000 0.227 67 L C 0.808 177.607 176.870 -0.119 0.000 1.127 67 L CA -0.002 54.746 54.840 -0.153 0.000 0.884 67 L CB -0.099 41.902 42.059 -0.096 0.000 1.065 67 L HN 0.287 nan 8.230 nan 0.000 0.457 68 N N -0.720 117.873 118.700 -0.179 0.000 2.336 68 N HA 0.032 4.772 4.740 0.000 0.000 0.189 68 N C -0.049 175.498 175.510 0.062 0.000 1.113 68 N CA 0.197 53.201 53.050 -0.076 0.000 0.858 68 N CB 0.002 38.436 38.487 -0.088 0.000 0.970 68 N HN 0.346 nan 8.380 nan 0.000 0.471 69 Y N 1.717 121.987 120.300 -0.050 0.000 2.299 69 Y HA 0.236 4.786 4.550 0.000 0.000 0.326 69 Y C -1.650 174.244 175.900 -0.010 0.000 1.164 69 Y CA -2.368 55.713 58.100 -0.032 0.000 1.234 69 Y CB 0.691 39.130 38.460 -0.034 0.000 1.219 69 Y HN -0.073 nan 8.280 nan 0.000 0.497 70 P HA 0.013 nan 4.420 nan 0.000 0.274 70 P C -0.015 177.335 177.300 0.084 0.000 1.237 70 P CA -0.128 63.027 63.100 0.091 0.000 0.793 70 P CB 1.201 32.940 31.700 0.065 0.000 0.977 71 E N 0.296 120.527 120.200 0.052 0.000 2.106 71 E HA -0.131 4.219 4.350 0.000 0.000 0.192 71 E C 0.667 177.280 176.600 0.021 0.000 0.984 71 E CA 1.369 57.794 56.400 0.041 0.000 0.806 71 E CB 0.356 30.063 29.700 0.011 0.000 0.750 71 E HN 0.623 nan 8.360 nan 0.000 0.458 72 Q N -0.188 119.615 119.800 0.004 0.000 2.462 72 Q HA 0.509 4.849 4.340 0.000 0.000 0.285 72 Q C -1.148 174.844 176.000 -0.014 0.000 1.035 72 Q CA -1.027 54.764 55.803 -0.020 0.000 0.799 72 Q CB 2.109 30.814 28.738 -0.055 0.000 1.452 72 Q HN -0.164 nan 8.270 nan 0.000 0.404 73 K N -0.404 119.978 120.400 -0.030 0.000 2.555 73 K HA 0.762 5.082 4.320 0.000 0.000 0.279 73 K C -1.440 175.119 176.600 -0.067 0.000 0.986 73 K CA -1.038 55.227 56.287 -0.037 0.000 0.880 73 K CB 2.088 34.577 32.500 -0.019 0.000 1.474 73 K HN 0.342 nan 8.250 nan 0.000 0.433 74 V N 1.379 121.249 119.914 -0.072 0.000 2.444 74 V HA 0.431 4.551 4.120 0.000 0.000 0.294 74 V C -0.998 175.025 176.094 -0.118 0.000 1.022 74 V CA -0.772 61.477 62.300 -0.085 0.000 0.850 74 V CB 1.674 33.462 31.823 -0.058 0.000 0.992 74 V HN 0.574 nan 8.190 nan 0.000 0.426 75 V N 3.454 123.272 119.914 -0.161 0.000 2.588 75 V HA 0.508 4.628 4.120 0.000 0.000 0.304 75 V C 0.048 176.041 176.094 -0.169 0.000 1.042 75 V CA -0.374 61.777 62.300 -0.248 0.000 0.877 75 V CB 2.584 34.122 31.823 -0.475 0.000 0.996 75 V HN 0.889 nan 8.190 nan 0.000 0.425 76 T N 4.258 118.726 114.554 -0.144 0.000 2.767 76 T HA 0.616 4.966 4.350 0.000 0.000 0.284 76 T C -0.517 174.108 174.700 -0.126 0.000 0.973 76 T CA -0.280 61.767 62.100 -0.088 0.000 0.996 76 T CB 1.294 70.128 68.868 -0.057 0.000 0.927 76 T HN 0.374 nan 8.240 nan 0.000 0.456 77 V N 3.523 123.397 119.914 -0.066 0.000 2.482 77 V HA 0.688 4.808 4.120 0.000 0.000 0.295 77 V C 0.946 177.091 176.094 0.086 0.000 1.026 77 V CA -0.038 62.219 62.300 -0.072 0.000 0.856 77 V CB 0.828 32.582 31.823 -0.115 0.000 1.001 77 V HN 1.203 nan 8.190 nan 0.000 0.424 78 G N 4.793 113.637 108.800 0.072 0.000 2.611 78 G HA2 -0.326 3.634 3.960 0.000 0.000 0.301 78 G HA3 -0.326 3.634 3.960 0.000 0.000 0.301 78 G C 0.603 175.505 174.900 0.002 0.000 1.233 78 G CA 0.914 46.062 45.100 0.081 0.000 0.993 78 G HN 0.675 nan 8.290 nan 0.000 0.553 79 Q N -0.073 119.674 119.800 -0.089 0.000 2.444 79 Q HA 0.319 4.659 4.340 0.000 0.000 0.206 79 Q C -0.135 175.562 176.000 -0.505 0.000 0.948 79 Q CA 0.274 55.877 55.803 -0.333 0.000 0.946 79 Q CB 0.190 28.622 28.738 -0.509 0.000 1.027 79 Q HN 0.353 nan 8.270 nan 0.000 0.513 80 F N 0.923 120.858 119.950 -0.024 0.000 2.444 80 F HA 0.324 4.851 4.527 0.000 0.000 0.342 80 F C 0.183 175.962 175.800 -0.035 0.000 1.121 80 F CA -0.996 56.997 58.000 -0.012 0.000 0.997 80 F CB 1.245 40.251 39.000 0.010 0.000 1.130 80 F HN -0.342 nan 8.300 nan 0.000 0.454 81 K N 4.824 125.294 120.400 0.115 0.000 2.234 81 K HA 0.600 4.920 4.320 0.000 0.000 0.282 81 K C -0.768 175.865 176.600 0.055 0.000 1.039 81 K CA -0.224 56.091 56.287 0.047 0.000 0.928 81 K CB 1.272 33.781 32.500 0.014 0.000 1.039 81 K HN 0.553 nan 8.250 nan 0.000 0.470 82 I N 1.468 122.032 120.570 -0.010 0.000 2.466 82 I HA 0.279 4.449 4.170 0.000 0.000 0.289 82 I C 0.227 176.296 176.117 -0.080 0.000 1.026 82 I CA -0.865 60.410 61.300 -0.042 0.000 1.078 82 I CB 2.167 40.134 38.000 -0.055 0.000 1.249 82 I HN 0.632 nan 8.210 nan 0.000 0.429 83 G N 5.693 114.437 108.800 -0.093 0.000 2.389 83 G HA2 0.707 4.667 3.960 0.000 0.000 0.328 83 G HA3 0.707 4.667 3.960 0.000 0.000 0.328 83 G C -1.569 173.269 174.900 -0.103 0.000 1.133 83 G CA -0.385 44.652 45.100 -0.106 0.000 0.891 83 G HN 0.395 nan 8.290 nan 0.000 0.485 84 L N 2.027 123.197 121.223 -0.088 0.000 2.470 84 L HA 0.840 5.180 4.340 0.000 0.000 0.268 84 L C -1.113 175.730 176.870 -0.045 0.000 0.964 84 L CA -0.832 53.974 54.840 -0.057 0.000 0.839 84 L CB 1.761 43.798 42.059 -0.037 0.000 1.276 84 L HN 0.601 nan 8.230 nan 0.000 0.403 85 I N 2.380 122.931 120.570 -0.032 0.000 2.785 85 I HA 0.259 4.429 4.170 0.000 0.000 0.293 85 I C 0.016 176.151 176.117 0.029 0.000 1.446 85 I CA -0.485 60.802 61.300 -0.022 0.000 1.028 85 I CB 2.047 39.987 38.000 -0.100 0.000 1.349 85 I HN 0.902 nan 8.210 nan 0.000 0.438 86 H N 5.477 124.549 119.070 0.005 0.000 2.321 86 H HA 0.082 4.638 4.556 0.000 0.000 0.300 86 H C 1.284 176.669 175.328 0.095 0.000 1.087 86 H CA 2.799 58.904 56.048 0.095 0.000 1.319 86 H CB 0.205 30.099 29.762 0.219 0.000 1.379 86 H HN 0.847 nan 8.280 nan 0.000 0.501 87 G N -1.103 107.611 108.800 -0.143 0.000 2.175 87 G HA2 -0.253 3.707 3.960 0.000 0.000 0.182 87 G HA3 -0.253 3.707 3.960 0.000 0.000 0.182 87 G C 1.020 175.812 174.900 -0.181 0.000 1.003 87 G CA 0.364 45.356 45.100 -0.179 0.000 0.666 87 G HN 0.755 nan 8.290 nan 0.000 0.506 88 H N 0.002 118.870 119.070 -0.338 0.000 2.529 88 H HA 0.181 4.737 4.556 0.000 0.000 0.277 88 H C 0.876 176.071 175.328 -0.222 0.000 0.999 88 H CA 0.993 56.665 56.048 -0.626 0.000 1.256 88 H CB 0.170 29.440 29.762 -0.819 0.000 1.402 88 H HN 0.440 nan 8.280 nan 0.000 0.566 89 Q N 1.925 121.370 119.800 -0.592 0.000 2.300 89 Q HA 0.220 4.560 4.340 0.000 0.000 0.280 89 Q C -0.397 175.504 176.000 -0.165 0.000 1.033 89 Q CA -0.042 55.541 55.803 -0.367 0.000 0.903 89 Q CB 1.679 30.180 28.738 -0.395 0.000 1.195 89 Q HN 0.124 nan 8.270 nan 0.000 0.386 90 V N 4.021 123.880 119.914 -0.091 0.000 2.649 90 V HA 0.125 4.245 4.120 0.000 0.000 0.292 90 V C 0.309 176.352 176.094 -0.086 0.000 1.055 90 V CA -0.725 61.551 62.300 -0.040 0.000 1.023 90 V CB 0.847 32.675 31.823 0.008 0.000 0.992 90 V HN 0.681 nan 8.190 nan 0.000 0.480 91 I N 6.809 127.323 120.570 -0.093 0.000 2.742 91 I HA 0.101 4.272 4.170 0.000 0.000 0.287 91 I C -1.752 174.188 176.117 -0.295 0.000 1.186 91 I CA -1.877 59.266 61.300 -0.261 0.000 1.417 91 I CB 0.205 37.992 38.000 -0.356 0.000 1.377 91 I HN 0.476 nan 8.210 nan 0.000 0.556 92 P HA 0.021 nan 4.420 nan 0.000 0.225 92 P C 0.973 178.238 177.300 -0.058 0.000 1.768 92 P CA 0.019 63.038 63.100 -0.135 0.000 0.943 92 P CB -0.122 31.509 31.700 -0.115 0.000 1.936 93 W N 2.013 123.328 121.300 0.024 0.000 2.292 93 W HA -0.166 4.494 4.660 0.000 0.000 0.330 93 W C 2.401 178.932 176.519 0.020 0.000 1.264 93 W CA 1.895 59.255 57.345 0.025 0.000 1.235 93 W CB -0.858 28.614 29.460 0.020 0.000 1.164 93 W HN 0.191 nan 8.180 nan 0.000 0.461 94 G N -1.345 107.672 108.800 0.363 0.000 3.088 94 G HA2 -0.065 3.896 3.960 0.000 0.000 0.212 94 G HA3 -0.065 3.896 3.960 0.000 0.000 0.212 94 G C -0.284 174.702 174.900 0.144 0.000 1.173 94 G CA -0.070 45.176 45.100 0.242 0.000 0.779 94 G HN 0.016 nan 8.290 nan 0.000 0.540 95 D N 1.171 121.638 120.400 0.111 0.000 2.470 95 D HA 0.138 4.778 4.640 0.000 0.000 0.226 95 D C 1.758 178.082 176.300 0.040 0.000 1.196 95 D CA -0.433 53.601 54.000 0.057 0.000 0.979 95 D CB 0.298 41.115 40.800 0.028 0.000 1.059 95 D HN -0.093 nan 8.370 nan 0.000 0.515 96 M N 2.003 121.637 119.600 0.056 0.000 2.175 96 M HA -0.038 4.442 4.480 0.000 0.000 0.264 96 M C 2.071 178.386 176.300 0.024 0.000 1.063 96 M CA 0.705 56.040 55.300 0.060 0.000 1.119 96 M CB -1.382 31.260 32.600 0.070 0.000 1.377 96 M HN 0.426 nan 8.290 nan 0.000 0.415 97 A N 0.058 122.888 122.820 0.017 0.000 1.883 97 A HA -0.147 4.173 4.320 0.000 0.000 0.217 97 A C 2.547 180.126 177.584 -0.009 0.000 1.186 97 A CA 2.329 54.370 52.037 0.006 0.000 0.624 97 A CB -0.955 18.049 19.000 0.006 0.000 0.822 97 A HN 0.485 nan 8.150 nan 0.000 0.444 98 S N -0.733 114.956 115.700 -0.019 0.000 2.382 98 S HA -0.112 4.358 4.470 0.000 0.000 0.228 98 S C 1.823 176.384 174.600 -0.063 0.000 1.027 98 S CA 1.339 59.513 58.200 -0.042 0.000 0.991 98 S CB -0.380 62.790 63.200 -0.051 0.000 0.823 98 S HN 0.426 nan 8.310 nan 0.000 0.469 99 L N 1.833 123.013 121.223 -0.072 0.000 2.017 99 L HA -0.042 4.298 4.340 0.000 0.000 0.208 99 L C 2.461 179.307 176.870 -0.040 0.000 1.073 99 L CA 1.814 56.589 54.840 -0.109 0.000 0.745 99 L CB -0.981 41.010 42.059 -0.113 0.000 0.894 99 L HN 0.273 nan 8.230 nan 0.000 0.432 100 A N -0.843 121.971 122.820 -0.010 0.000 1.948 100 A HA -0.214 4.106 4.320 0.000 0.000 0.220 100 A C 2.246 179.836 177.584 0.009 0.000 1.177 100 A CA 2.046 54.089 52.037 0.010 0.000 0.636 100 A CB -0.899 18.110 19.000 0.014 0.000 0.815 100 A HN 0.486 nan 8.150 nan 0.000 0.449 101 L N -1.267 119.951 121.223 -0.008 0.000 2.313 101 L HA -0.061 4.279 4.340 0.000 0.000 0.214 101 L C 1.918 178.772 176.870 -0.026 0.000 1.119 101 L CA 0.222 55.052 54.840 -0.016 0.000 0.809 101 L CB -0.256 41.788 42.059 -0.026 0.000 0.933 101 L HN 0.279 nan 8.230 nan 0.000 0.449 102 L N -0.655 120.551 121.223 -0.028 0.000 2.418 102 L HA -0.065 4.275 4.340 0.000 0.000 0.218 102 L C 2.505 179.413 176.870 0.062 0.000 1.125 102 L CA 1.136 55.949 54.840 -0.046 0.000 0.835 102 L CB -0.768 41.249 42.059 -0.070 0.000 0.953 102 L HN 0.229 nan 8.230 nan 0.000 0.454 103 Q N -0.295 119.577 119.800 0.119 0.000 2.133 103 Q HA -0.288 4.052 4.340 0.000 0.000 0.208 103 Q C 2.259 178.344 176.000 0.142 0.000 0.991 103 Q CA 1.748 57.660 55.803 0.183 0.000 0.867 103 Q CB -0.360 28.437 28.738 0.099 0.000 0.911 103 Q HN 0.513 nan 8.270 nan 0.000 0.417 104 R N 0.388 120.920 120.500 0.054 0.000 2.096 104 R HA -0.152 4.189 4.340 0.000 0.000 0.235 104 R C 1.965 178.256 176.300 -0.015 0.000 1.127 104 R CA 1.165 57.275 56.100 0.017 0.000 0.968 104 R CB 0.132 30.427 30.300 -0.008 0.000 0.861 104 R HN 0.188 nan 8.270 nan 0.000 0.440 105 Q N -0.485 119.270 119.800 -0.075 0.000 2.230 105 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 105 Q C 1.767 177.641 176.000 -0.209 0.000 0.963 105 Q CA 1.206 56.898 55.803 -0.185 0.000 0.866 105 Q CB -0.023 28.535 28.738 -0.301 0.000 0.931 105 Q HN 0.422 nan 8.270 nan 0.000 0.452 106 F N 0.453 120.386 119.950 -0.028 0.000 2.416 106 F HA -0.062 4.465 4.527 0.000 0.000 0.296 106 F C 1.185 176.979 175.800 -0.010 0.000 1.099 106 F CA 0.403 58.398 58.000 -0.008 0.000 1.427 106 F CB 0.332 39.344 39.000 0.020 0.000 1.079 106 F HN -0.035 nan 8.300 nan 0.000 0.536 107 D N 1.190 121.689 120.400 0.165 0.000 3.168 107 D HA 0.162 4.802 4.640 0.000 0.000 0.255 107 D C -0.246 176.083 176.300 0.048 0.000 1.314 107 D CA 0.032 54.093 54.000 0.101 0.000 0.900 107 D CB -0.144 40.706 40.800 0.083 0.000 1.072 107 D HN 0.020 nan 8.370 nan 0.000 0.487 108 V N -2.488 117.442 119.914 0.027 0.000 3.158 108 V HA 0.532 4.652 4.120 0.000 0.000 0.315 108 V C 0.776 176.884 176.094 0.024 0.000 1.148 108 V CA -0.683 61.621 62.300 0.006 0.000 1.042 108 V CB 1.927 33.727 31.823 -0.039 0.000 1.101 108 V HN -0.151 nan 8.190 nan 0.000 0.448 109 D N 0.238 120.684 120.400 0.076 0.000 2.183 109 D HA 0.244 4.884 4.640 0.000 0.000 0.205 109 D C 0.459 176.800 176.300 0.068 0.000 0.962 109 D CA 1.590 55.694 54.000 0.172 0.000 0.849 109 D CB 0.492 41.532 40.800 0.400 0.000 0.978 109 D HN 0.530 nan 8.370 nan 0.000 0.488 110 I N 2.132 122.697 120.570 -0.007 0.000 2.439 110 I HA 0.171 4.341 4.170 0.000 0.000 0.285 110 I C -0.678 175.320 176.117 -0.198 0.000 1.021 110 I CA -0.505 60.725 61.300 -0.116 0.000 1.091 110 I CB 2.305 40.280 38.000 -0.041 0.000 1.242 110 I HN -0.302 nan 8.210 nan 0.000 0.439 111 L N 7.128 128.122 121.223 -0.382 0.000 2.289 111 L HA 0.610 4.950 4.340 0.000 0.000 0.285 111 L C -0.375 176.357 176.870 -0.229 0.000 1.049 111 L CA -0.520 54.120 54.840 -0.334 0.000 0.804 111 L CB 1.559 43.341 42.059 -0.462 0.000 1.195 111 L HN 0.517 nan 8.230 nan 0.000 0.428 112 I N 2.047 122.533 120.570 -0.139 0.000 2.498 112 I HA 0.454 4.624 4.170 0.000 0.000 0.290 112 I C -0.080 176.002 176.117 -0.058 0.000 1.032 112 I CA -0.037 61.217 61.300 -0.076 0.000 1.073 112 I CB 2.246 40.224 38.000 -0.037 0.000 1.251 112 I HN 0.577 nan 8.210 nan 0.000 0.426 113 S N 2.465 118.144 115.700 -0.035 0.000 2.671 113 S HA 0.888 5.358 4.470 0.000 0.000 0.277 113 S C -0.257 174.339 174.600 -0.007 0.000 1.165 113 S CA -0.066 58.115 58.200 -0.031 0.000 0.822 113 S CB 1.945 65.112 63.200 -0.054 0.000 1.150 113 S HN 0.815 nan 8.310 nan 0.000 0.479 114 G N -0.248 108.523 108.800 -0.048 0.000 3.359 114 G HA2 0.433 4.393 3.960 0.000 0.000 0.187 114 G HA3 0.433 4.393 3.960 0.000 0.000 0.187 114 G C 0.255 175.129 174.900 -0.042 0.000 1.294 114 G CA 1.232 46.317 45.100 -0.025 0.000 0.769 114 G HN 1.194 nan 8.290 nan 0.000 0.733 115 H N -1.276 117.643 119.070 -0.251 0.000 5.008 115 H HA -0.340 4.216 4.556 0.000 0.000 0.076 115 H C 2.000 177.419 175.328 0.152 0.000 0.562 115 H CA 4.099 60.086 56.048 -0.102 0.000 1.089 115 H CB -1.524 28.086 29.762 -0.254 0.000 0.500 115 H HN 0.771 nan 8.280 nan 0.000 0.725 116 T N -3.209 111.337 114.554 -0.014 0.000 3.023 116 T HA -0.037 4.313 4.350 0.000 0.000 0.266 116 T C 0.990 175.726 174.700 0.061 0.000 1.093 116 T CA 1.345 63.400 62.100 -0.075 0.000 1.129 116 T CB -0.374 68.486 68.868 -0.013 0.000 0.899 116 T HN 0.869 nan 8.240 nan 0.000 0.491 117 H N 0.456 119.526 119.070 -0.001 0.000 3.022 117 H HA -0.087 4.469 4.556 0.000 0.000 0.258 117 H C -0.677 174.696 175.328 0.074 0.000 1.212 117 H CA 0.449 56.532 56.048 0.058 0.000 1.126 117 H CB -1.171 28.612 29.762 0.035 0.000 1.267 117 H HN 0.410 nan 8.280 nan 0.000 0.345 118 K N 1.221 121.722 120.400 0.169 0.000 2.450 118 K HA 0.204 4.524 4.320 0.000 0.000 0.257 118 K C -0.064 176.611 176.600 0.124 0.000 0.953 118 K CA -0.674 55.692 56.287 0.132 0.000 0.844 118 K CB 1.458 33.986 32.500 0.046 0.000 1.103 118 K HN 0.093 nan 8.250 nan 0.000 0.429 119 F N 1.942 121.936 119.950 0.072 0.000 2.506 119 F HA 0.211 4.738 4.527 0.000 0.000 0.351 119 F C -0.289 175.545 175.800 0.057 0.000 1.136 119 F CA 0.119 58.156 58.000 0.063 0.000 1.298 119 F CB 0.727 39.765 39.000 0.063 0.000 1.145 119 F HN 0.442 nan 8.300 nan 0.000 0.593 120 E N 2.727 122.628 120.200 -0.499 0.000 2.356 120 E HA 0.726 5.076 4.350 0.000 0.000 0.275 120 E C -1.633 174.838 176.600 -0.215 0.000 0.904 120 E CA -1.423 54.678 56.400 -0.499 0.000 0.757 120 E CB 2.092 31.715 29.700 -0.127 0.000 1.232 120 E HN 0.867 nan 8.360 nan 0.000 0.442 121 A N 2.603 125.341 122.820 -0.135 0.000 2.509 121 A HA 0.657 4.977 4.320 0.000 0.000 0.282 121 A C -1.369 176.099 177.584 -0.194 0.000 1.054 121 A CA -0.675 51.261 52.037 -0.168 0.000 0.820 121 A CB -0.001 19.136 19.000 0.228 0.000 1.333 121 A HN 0.572 nan 8.150 nan 0.000 0.409 122 F N -0.268 119.237 119.950 -0.742 0.000 2.711 122 F HA 0.810 5.337 4.527 0.000 0.000 0.313 122 F C -0.657 174.778 175.800 -0.609 0.000 1.141 122 F CA -0.879 56.844 58.000 -0.461 0.000 0.941 122 F CB 1.131 39.989 39.000 -0.238 0.000 1.349 122 F HN 0.498 nan 8.300 nan 0.000 0.464 123 E N 0.913 121.237 120.200 0.206 0.000 2.204 123 E HA 0.320 4.670 4.350 0.000 0.000 0.276 123 E C -1.757 175.117 176.600 0.457 0.000 0.974 123 E CA -0.624 55.962 56.400 0.310 0.000 0.815 123 E CB 1.077 31.032 29.700 0.425 0.000 1.119 123 E HN 0.785 nan 8.360 nan 0.000 0.393 124 H N 4.309 123.566 119.070 0.311 0.000 3.149 124 H HA 0.062 4.618 4.556 0.000 0.000 0.334 124 H C -0.941 174.545 175.328 0.263 0.000 1.000 124 H CA -0.318 55.895 56.048 0.275 0.000 1.415 124 H CB 0.858 30.768 29.762 0.247 0.000 1.819 124 H HN 0.743 nan 8.280 nan 0.000 0.486 125 E N 3.425 123.487 120.200 -0.230 0.000 2.252 125 E HA -0.306 4.044 4.350 0.000 0.000 0.218 125 E C 0.363 177.001 176.600 0.062 0.000 1.253 125 E CA 1.062 57.369 56.400 -0.155 0.000 0.705 125 E CB -1.284 28.231 29.700 -0.309 0.000 1.172 125 E HN 0.889 nan 8.360 nan 0.000 0.369 126 N N -0.916 117.876 118.700 0.154 0.000 2.828 126 N HA -0.211 4.529 4.740 0.000 0.000 0.248 126 N C -0.748 174.960 175.510 0.330 0.000 1.044 126 N CA 2.110 55.318 53.050 0.263 0.000 0.851 126 N CB -0.285 38.307 38.487 0.175 0.000 1.136 126 N HN 0.479 nan 8.380 nan 0.000 0.572 127 K N -0.689 119.848 120.400 0.229 0.000 2.238 127 K HA 0.539 4.859 4.320 0.000 0.000 0.239 127 K C -0.829 175.697 176.600 -0.124 0.000 0.987 127 K CA -0.699 55.629 56.287 0.069 0.000 0.857 127 K CB 1.288 33.789 32.500 0.002 0.000 1.154 127 K HN 0.012 nan 8.250 nan 0.000 0.439 128 F N 1.156 120.722 119.950 -0.639 0.000 2.546 128 F HA 0.430 4.957 4.527 0.000 0.000 0.320 128 F C -1.333 174.071 175.800 -0.661 0.000 1.076 128 F CA -0.647 56.936 58.000 -0.694 0.000 0.928 128 F CB 1.143 39.510 39.000 -1.054 0.000 1.189 128 F HN 0.345 nan 8.300 nan 0.000 0.465 129 Y N 5.349 124.926 120.300 -1.205 0.000 2.361 129 Y HA 0.677 5.227 4.550 0.000 0.000 0.337 129 Y C -0.739 174.618 175.900 -0.906 0.000 0.965 129 Y CA -0.911 56.605 58.100 -0.974 0.000 1.091 129 Y CB 1.768 39.396 38.460 -1.387 0.000 1.182 129 Y HN 0.318 nan 8.280 nan 0.000 0.450 130 I N 3.531 123.910 120.570 -0.319 0.000 2.569 130 I HA 0.314 4.484 4.170 0.000 0.000 0.290 130 I C -1.051 175.036 176.117 -0.051 0.000 1.088 130 I CA -0.760 60.456 61.300 -0.140 0.000 1.047 130 I CB 1.935 39.940 38.000 0.010 0.000 1.237 130 I HN 0.524 nan 8.210 nan 0.000 0.421 131 N N 7.974 126.674 118.700 -0.000 0.000 2.442 131 N HA 0.412 5.153 4.740 0.000 0.000 0.274 131 N C -2.302 173.298 175.510 0.150 0.000 1.002 131 N CA -2.209 50.874 53.050 0.054 0.000 0.910 131 N CB 2.705 41.212 38.487 0.033 0.000 1.244 131 N HN 0.228 nan 8.380 nan 0.000 0.492 132 P HA 0.149 nan 4.420 nan 0.000 0.245 132 P C 0.699 178.139 177.300 0.233 0.000 1.212 132 P CA 0.512 63.739 63.100 0.211 0.000 0.774 132 P CB 0.052 31.855 31.700 0.172 0.000 0.999 133 G N 0.532 109.463 108.800 0.218 0.000 2.645 133 G HA2 -0.201 3.759 3.960 0.000 0.000 0.239 133 G HA3 -0.201 3.759 3.960 0.000 0.000 0.239 133 G C -0.578 174.392 174.900 0.118 0.000 1.331 133 G CA -0.085 45.136 45.100 0.202 0.000 0.890 133 G HN 0.467 nan 8.290 nan 0.000 0.572 134 S N -0.252 115.489 115.700 0.068 0.000 2.437 134 S HA 0.685 5.155 4.470 0.000 0.000 0.305 134 S C 1.283 175.974 174.600 0.152 0.000 1.109 134 S CA 0.513 58.696 58.200 -0.029 0.000 1.099 134 S CB 1.319 64.360 63.200 -0.265 0.000 1.004 134 S HN 2.148 nan 8.310 nan 0.000 0.475 135 A N 3.579 126.514 122.820 0.191 0.000 2.121 135 A HA 0.043 4.363 4.320 0.000 0.000 0.218 135 A C 1.923 179.724 177.584 0.361 0.000 1.154 135 A CA 1.644 53.889 52.037 0.347 0.000 0.679 135 A CB -0.868 18.285 19.000 0.255 0.000 0.795 135 A HN 1.014 nan 8.150 nan 0.000 0.458 136 T N -4.762 109.911 114.554 0.199 0.000 3.060 136 T HA 0.406 4.756 4.350 0.000 0.000 0.249 136 T C 1.301 176.070 174.700 0.115 0.000 1.079 136 T CA 0.926 63.109 62.100 0.138 0.000 1.013 136 T CB 0.103 69.041 68.868 0.116 0.000 0.975 136 T HN 1.577 nan 8.240 nan 0.000 0.518 137 G N 1.723 110.605 108.800 0.137 0.000 2.198 137 G HA2 -0.017 3.943 3.960 0.000 0.000 0.257 137 G HA3 -0.017 3.943 3.960 0.000 0.000 0.257 137 G C 0.260 175.262 174.900 0.170 0.000 1.042 137 G CA -0.146 45.035 45.100 0.136 0.000 0.791 137 G HN 1.148 nan 8.290 nan 0.000 0.502 138 A N -0.436 122.502 122.820 0.197 0.000 2.498 138 A HA 0.516 4.836 4.320 0.000 0.000 0.239 138 A C 0.486 178.288 177.584 0.363 0.000 1.068 138 A CA 0.118 52.323 52.037 0.280 0.000 0.766 138 A CB 0.207 19.417 19.000 0.351 0.000 1.003 138 A HN 1.641 nan 8.150 nan 0.000 0.497 139 Y N 2.863 123.241 120.300 0.131 0.000 2.904 139 Y HA 0.058 4.608 4.550 0.000 0.000 0.336 139 Y C 0.421 176.291 175.900 -0.050 0.000 1.263 139 Y CA 1.114 59.240 58.100 0.043 0.000 1.547 139 Y CB 0.328 38.782 38.460 -0.011 0.000 1.272 139 Y HN 0.736 nan 8.280 nan 0.000 0.596 140 N N 4.231 122.411 118.700 -0.866 0.000 2.295 140 N HA 0.362 5.102 4.740 0.000 0.000 0.293 140 N C -0.049 174.744 175.510 -1.195 0.000 1.040 140 N CA 0.186 52.593 53.050 -1.070 0.000 0.840 140 N CB 2.068 40.050 38.487 -0.842 0.000 1.468 140 N HN 0.870 nan 8.380 nan 0.000 0.478 141 A N 3.588 125.819 122.820 -0.981 0.000 1.933 141 A HA -0.030 4.290 4.320 0.000 0.000 0.218 141 A C 1.645 179.087 177.584 -0.237 0.000 1.175 141 A CA 1.156 52.916 52.037 -0.461 0.000 0.628 141 A CB -0.306 18.611 19.000 -0.139 0.000 0.814 141 A HN 0.691 nan 8.150 nan 0.000 0.444 142 L N -0.482 120.595 121.223 -0.243 0.000 2.653 142 L HA 0.208 4.548 4.340 0.000 0.000 0.231 142 L C -0.442 176.351 176.870 -0.127 0.000 1.153 142 L CA -0.042 54.718 54.840 -0.135 0.000 0.933 142 L CB -0.019 41.976 42.059 -0.107 0.000 1.175 142 L HN 0.206 nan 8.230 nan 0.000 0.473 143 E N -0.093 120.007 120.200 -0.167 0.000 2.352 143 E HA 0.417 4.767 4.350 0.000 0.000 0.280 143 E C -0.877 175.673 176.600 -0.084 0.000 0.930 143 E CA -0.229 56.100 56.400 -0.118 0.000 0.765 143 E CB 2.646 32.265 29.700 -0.135 0.000 1.219 143 E HN -0.098 nan 8.360 nan 0.000 0.434 144 T N 0.164 114.703 114.554 -0.025 0.000 2.906 144 T HA 0.472 4.822 4.350 0.000 0.000 0.295 144 T C -0.578 174.142 174.700 0.032 0.000 1.061 144 T CA -0.435 61.672 62.100 0.012 0.000 1.000 144 T CB 0.586 69.465 68.868 0.019 0.000 1.103 144 T HN 0.416 nan 8.240 nan 0.000 0.486 145 N N 1.277 120.007 118.700 0.050 0.000 2.771 145 N HA -0.101 4.639 4.740 0.000 0.000 0.249 145 N C -0.575 174.980 175.510 0.075 0.000 1.069 145 N CA 0.357 53.441 53.050 0.058 0.000 0.688 145 N CB -1.501 37.015 38.487 0.048 0.000 0.928 145 N HN 0.671 nan 8.380 nan 0.000 0.551 146 I N 0.958 121.581 120.570 0.089 0.000 2.517 146 I HA 0.112 4.283 4.170 0.000 0.000 0.285 146 I C 1.238 177.425 176.117 0.117 0.000 1.106 146 I CA -0.150 61.220 61.300 0.118 0.000 1.402 146 I CB -0.152 37.937 38.000 0.148 0.000 1.399 146 I HN 0.147 nan 8.210 nan 0.000 0.535 147 I N 8.883 129.531 120.570 0.131 0.000 2.331 147 I HA 0.236 4.406 4.170 0.000 0.000 0.292 147 I C -2.032 174.178 176.117 0.155 0.000 0.998 147 I CA -1.850 59.523 61.300 0.122 0.000 1.267 147 I CB 1.213 39.286 38.000 0.121 0.000 1.386 147 I HN 0.311 nan 8.210 nan 0.000 0.476 148 P HA 0.053 nan 4.420 nan 0.000 0.263 148 P C -0.928 176.634 177.300 0.438 0.000 1.195 148 P CA 0.060 63.304 63.100 0.239 0.000 0.762 148 P CB 0.478 32.198 31.700 0.034 0.000 0.799 149 S N 2.594 118.564 115.700 0.450 0.000 2.579 149 S HA 0.885 5.356 4.470 0.000 0.000 0.272 149 S C -1.003 173.726 174.600 0.215 0.000 1.141 149 S CA -0.803 57.565 58.200 0.280 0.000 0.843 149 S CB 1.469 64.706 63.200 0.062 0.000 1.122 149 S HN 0.390 nan 8.310 nan 0.000 0.468 150 F N -0.996 118.884 119.950 -0.118 0.000 2.711 150 F HA 0.904 5.431 4.527 0.000 0.000 0.313 150 F C -1.990 173.813 175.800 0.005 0.000 1.141 150 F CA -1.216 56.725 58.000 -0.098 0.000 0.941 150 F CB 0.840 39.695 39.000 -0.242 0.000 1.349 150 F HN 0.541 nan 8.300 nan 0.000 0.464 151 V N 2.390 122.417 119.914 0.188 0.000 2.769 151 V HA 0.610 4.730 4.120 0.000 0.000 0.312 151 V C -0.765 175.512 176.094 0.305 0.000 1.061 151 V CA -0.848 61.539 62.300 0.144 0.000 0.931 151 V CB 2.039 33.953 31.823 0.151 0.000 1.010 151 V HN 0.787 nan 8.190 nan 0.000 0.433 152 L N 4.207 125.617 121.223 0.312 0.000 2.365 152 L HA 0.636 4.976 4.340 0.000 0.000 0.273 152 L C -0.618 176.412 176.870 0.266 0.000 1.000 152 L CA -0.357 54.667 54.840 0.307 0.000 0.819 152 L CB 2.003 44.276 42.059 0.356 0.000 1.284 152 L HN 0.488 nan 8.230 nan 0.000 0.418 153 M N 2.961 122.666 119.600 0.176 0.000 2.311 153 M HA 0.311 4.791 4.480 0.000 0.000 0.325 153 M C -1.240 175.125 176.300 0.107 0.000 1.061 153 M CA -0.540 54.819 55.300 0.098 0.000 0.957 153 M CB 1.965 34.574 32.600 0.015 0.000 1.646 153 M HN 0.345 nan 8.290 nan 0.000 0.434 154 D N 4.742 125.202 120.400 0.101 0.000 2.441 154 D HA 0.462 5.102 4.640 0.000 0.000 0.231 154 D C -1.273 175.044 176.300 0.027 0.000 1.073 154 D CA -0.192 53.874 54.000 0.110 0.000 0.850 154 D CB 0.721 41.650 40.800 0.215 0.000 1.062 154 D HN 0.518 nan 8.370 nan 0.000 0.524 155 I N 3.110 123.699 120.570 0.031 0.000 2.339 155 I HA 0.282 4.452 4.170 0.000 0.000 0.290 155 I C -0.034 176.128 176.117 0.075 0.000 0.994 155 I CA -0.562 60.749 61.300 0.018 0.000 1.191 155 I CB 1.669 39.688 38.000 0.032 0.000 1.343 155 I HN 0.193 nan 8.210 nan 0.000 0.458 156 Q N 5.601 125.449 119.800 0.081 0.000 2.295 156 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 156 Q C -0.018 176.034 176.000 0.088 0.000 0.966 156 Q CA 0.031 55.879 55.803 0.075 0.000 0.763 156 Q CB 1.849 30.613 28.738 0.044 0.000 1.283 156 Q HN 0.915 nan 8.270 nan 0.000 0.445 157 A N 2.080 124.948 122.820 0.081 0.000 5.277 157 A HA -0.297 4.023 4.320 0.000 0.000 0.304 157 A C 0.651 178.268 177.584 0.055 0.000 1.976 157 A CA 1.466 53.525 52.037 0.037 0.000 0.715 157 A CB -2.176 16.829 19.000 0.009 0.000 1.275 157 A HN 1.323 nan 8.150 nan 0.000 0.367 158 S N -0.468 115.238 115.700 0.009 0.000 2.583 158 S HA 0.515 4.985 4.470 0.000 0.000 0.239 158 S C 0.259 174.930 174.600 0.118 0.000 0.966 158 S CA 1.001 59.192 58.200 -0.015 0.000 0.973 158 S CB -0.261 62.870 63.200 -0.115 0.000 0.794 158 S HN 1.277 nan 8.310 nan 0.000 0.463 159 T N 1.849 116.476 114.554 0.122 0.000 2.841 159 T HA 0.628 4.978 4.350 0.000 0.000 0.283 159 T C -0.912 173.734 174.700 -0.090 0.000 1.000 159 T CA -0.486 61.597 62.100 -0.029 0.000 0.977 159 T CB 1.797 70.638 68.868 -0.046 0.000 0.979 159 T HN 0.129 nan 8.240 nan 0.000 0.446 160 V N 3.262 123.023 119.914 -0.255 0.000 2.540 160 V HA 0.541 4.661 4.120 0.000 0.000 0.302 160 V C -0.426 175.512 176.094 -0.260 0.000 1.035 160 V CA -0.839 61.281 62.300 -0.300 0.000 0.873 160 V CB 1.951 33.509 31.823 -0.442 0.000 0.992 160 V HN 0.703 nan 8.190 nan 0.000 0.428 161 V N 3.267 123.053 119.914 -0.213 0.000 2.334 161 V HA 0.400 4.520 4.120 0.000 0.000 0.281 161 V C 0.269 176.155 176.094 -0.347 0.000 1.016 161 V CA -0.281 61.840 62.300 -0.298 0.000 0.832 161 V CB 1.577 33.236 31.823 -0.274 0.000 0.999 161 V HN 0.941 nan 8.190 nan 0.000 0.439 162 T N 5.293 119.613 114.554 -0.391 0.000 2.767 162 T HA 0.548 4.898 4.350 0.000 0.000 0.288 162 T C -0.753 173.735 174.700 -0.354 0.000 0.963 162 T CA 0.002 61.959 62.100 -0.238 0.000 1.019 162 T CB 0.295 69.106 68.868 -0.095 0.000 0.923 162 T HN 0.449 nan 8.240 nan 0.000 0.468 163 Y N 1.818 122.081 120.300 -0.061 0.000 2.331 163 Y HA 0.470 5.020 4.550 0.000 0.000 0.338 163 Y C 0.059 175.785 175.900 -0.290 0.000 0.976 163 Y CA -1.052 56.926 58.100 -0.203 0.000 1.137 163 Y CB 1.085 39.432 38.460 -0.188 0.000 1.172 163 Y HN 0.302 nan 8.280 nan 0.000 0.478 164 V N 4.920 124.672 119.914 -0.271 0.000 2.350 164 V HA 0.224 4.345 4.120 0.000 0.000 0.276 164 V C -0.785 174.936 176.094 -0.623 0.000 1.028 164 V CA -1.078 60.985 62.300 -0.395 0.000 0.860 164 V CB -0.055 31.502 31.823 -0.444 0.000 0.990 164 V HN 0.544 nan 8.190 nan 0.000 0.453 165 Y N 3.594 123.536 120.300 -0.598 0.000 2.328 165 Y HA 0.576 5.126 4.550 0.000 0.000 0.337 165 Y C 0.529 176.234 175.900 -0.324 0.000 1.008 165 Y CA -0.346 57.411 58.100 -0.571 0.000 1.129 165 Y CB 1.262 39.035 38.460 -1.146 0.000 1.185 165 Y HN 0.572 nan 8.280 nan 0.000 0.476 166 Q N 2.739 122.573 119.800 0.056 0.000 2.372 166 Q HA 0.428 4.769 4.340 0.000 0.000 0.273 166 Q C -1.608 174.535 176.000 0.238 0.000 1.078 166 Q CA -1.306 54.594 55.803 0.162 0.000 0.806 166 Q CB 3.002 31.721 28.738 -0.032 0.000 1.332 166 Q HN 0.512 nan 8.270 nan 0.000 0.435 167 L N 3.819 125.150 121.223 0.180 0.000 2.270 167 L HA 0.441 4.781 4.340 0.000 0.000 0.286 167 L C -1.356 175.522 176.870 0.012 0.000 1.059 167 L CA 0.194 55.034 54.840 -0.001 0.000 0.839 167 L CB 0.294 42.190 42.059 -0.272 0.000 1.221 167 L HN 0.541 nan 8.230 nan 0.000 0.431 168 I N 5.709 126.295 120.570 0.026 0.000 2.382 168 I HA 0.562 4.732 4.170 0.000 0.000 0.286 168 I C 1.083 177.209 176.117 0.015 0.000 1.002 168 I CA -0.162 61.152 61.300 0.024 0.000 1.135 168 I CB 1.088 39.106 38.000 0.030 0.000 1.288 168 I HN 0.783 nan 8.210 nan 0.000 0.448 169 G N 5.614 114.419 108.800 0.008 0.000 2.583 169 G HA2 -0.310 3.650 3.960 0.000 0.000 0.292 169 G HA3 -0.310 3.650 3.960 0.000 0.000 0.292 169 G C 0.612 175.510 174.900 -0.002 0.000 1.203 169 G CA 0.456 45.559 45.100 0.005 0.000 0.987 169 G HN 0.581 nan 8.290 nan 0.000 0.554 170 D N 1.890 122.292 120.400 0.003 0.000 2.264 170 D HA 0.110 4.750 4.640 0.000 0.000 0.208 170 D C 0.483 176.788 176.300 0.008 0.000 0.966 170 D CA 1.498 55.499 54.000 0.003 0.000 0.864 170 D CB -0.005 40.799 40.800 0.008 0.000 0.933 170 D HN 0.419 nan 8.370 nan 0.000 0.499 171 D N -0.742 119.667 120.400 0.016 0.000 2.601 171 D HA 0.226 4.867 4.640 0.000 0.000 0.230 171 D C -0.449 175.885 176.300 0.057 0.000 1.106 171 D CA -0.658 53.363 54.000 0.035 0.000 0.873 171 D CB 2.941 43.762 40.800 0.034 0.000 1.515 171 D HN -0.324 nan 8.370 nan 0.000 0.468 172 V N 2.021 121.993 119.914 0.098 0.000 2.408 172 V HA 0.177 4.297 4.120 0.000 0.000 0.267 172 V C 0.596 176.757 176.094 0.112 0.000 1.047 172 V CA -0.165 62.236 62.300 0.169 0.000 0.937 172 V CB 0.475 32.461 31.823 0.270 0.000 0.999 172 V HN 0.208 nan 8.190 nan 0.000 0.472 173 K N 3.533 123.976 120.400 0.072 0.000 2.138 173 K HA 0.705 5.025 4.320 0.000 0.000 0.263 173 K C -1.111 175.439 176.600 -0.084 0.000 0.965 173 K CA -0.629 55.660 56.287 0.004 0.000 0.868 173 K CB 2.253 34.748 32.500 -0.008 0.000 1.083 173 K HN 0.459 nan 8.250 nan 0.000 0.443 174 V N 2.703 122.533 119.914 -0.139 0.000 2.444 174 V HA 0.267 4.387 4.120 0.000 0.000 0.294 174 V C -0.257 175.727 176.094 -0.183 0.000 1.022 174 V CA -0.884 61.234 62.300 -0.304 0.000 0.850 174 V CB 1.546 33.165 31.823 -0.340 0.000 0.992 174 V HN 0.721 nan 8.190 nan 0.000 0.426 175 E N 3.399 123.478 120.200 -0.201 0.000 2.214 175 E HA 0.570 4.920 4.350 0.000 0.000 0.274 175 E C -0.552 175.975 176.600 -0.122 0.000 0.977 175 E CA -0.826 55.510 56.400 -0.105 0.000 0.827 175 E CB 2.571 32.238 29.700 -0.055 0.000 1.130 175 E HN 0.566 nan 8.360 nan 0.000 0.394 176 R N 3.284 123.719 120.500 -0.109 0.000 2.480 176 R HA 0.486 4.826 4.340 0.000 0.000 0.306 176 R C -1.415 174.776 176.300 -0.182 0.000 0.958 176 R CA -0.452 55.499 56.100 -0.248 0.000 0.861 176 R CB 0.678 30.850 30.300 -0.214 0.000 1.171 176 R HN 0.470 nan 8.270 nan 0.000 0.445 177 I N 2.767 123.209 120.570 -0.215 0.000 2.499 177 I HA 0.286 4.456 4.170 0.000 0.000 0.288 177 I C -0.558 175.458 176.117 -0.169 0.000 1.048 177 I CA -0.728 60.527 61.300 -0.075 0.000 1.062 177 I CB 2.234 40.306 38.000 0.120 0.000 1.238 177 I HN 0.625 nan 8.210 nan 0.000 0.426 178 E N 5.305 125.443 120.200 -0.103 0.000 2.216 178 E HA 0.375 4.726 4.350 0.000 0.000 0.279 178 E C -1.820 174.747 176.600 -0.055 0.000 0.997 178 E CA -0.576 55.752 56.400 -0.119 0.000 0.817 178 E CB 1.427 31.085 29.700 -0.070 0.000 1.096 178 E HN 0.477 nan 8.360 nan 0.000 0.393 179 Y N 3.457 123.581 120.300 -0.295 0.000 2.354 179 Y HA 0.404 4.954 4.550 0.000 0.000 0.330 179 Y C -1.608 174.221 175.900 -0.119 0.000 1.011 179 Y CA -0.989 56.964 58.100 -0.244 0.000 1.099 179 Y CB 1.137 39.243 38.460 -0.590 0.000 1.179 179 Y HN 0.376 nan 8.280 nan 0.000 0.442 180 K N 5.764 125.923 120.400 -0.402 0.000 2.323 180 K HA 0.303 4.623 4.320 0.000 0.000 0.259 180 K C -0.972 175.331 176.600 -0.494 0.000 0.947 180 K CA -1.101 54.947 56.287 -0.398 0.000 0.819 180 K CB 2.047 34.457 32.500 -0.150 0.000 1.109 180 K HN 0.588 nan 8.250 nan 0.000 0.429 181 K N 2.850 122.979 120.400 -0.452 0.000 2.316 181 K HA 0.067 4.387 4.320 0.000 0.000 0.289 181 K C 0.261 176.800 176.600 -0.101 0.000 1.070 181 K CA -0.111 56.041 56.287 -0.224 0.000 0.928 181 K CB 0.663 33.100 32.500 -0.105 0.000 1.039 181 K HN 0.753 nan 8.250 nan 0.000 0.480 182 S N 0.000 115.684 115.700 -0.027 0.000 2.498 182 S HA 0.000 4.470 4.470 0.000 0.000 0.327 182 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 182 S CB 0.000 63.209 63.200 0.015 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517