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 2f16_1_S DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.388 175.510 -0.204 0.000 1.280 2 N CA 0.000 52.657 53.050 -0.656 0.000 0.885 2 N CB 0.000 38.111 38.487 -0.627 0.000 1.341 5 R N 1.115 121.313 120.500 -0.504 0.000 2.270 5 R HA -0.354 3.986 4.340 0.000 0.000 0.260 5 R C 1.583 177.622 176.300 -0.436 0.000 1.127 5 R CA 2.795 58.415 56.100 -0.801 0.000 0.969 5 R CB -1.026 28.830 30.300 -0.739 0.000 0.918 5 R HN 0.599 nan 8.270 nan 0.000 0.455 6 N N 0.102 118.673 118.700 -0.216 0.000 2.258 6 N HA -0.158 4.582 4.740 0.000 0.000 0.187 6 N C 0.772 176.166 175.510 -0.193 0.000 1.012 6 N CA 1.971 54.932 53.050 -0.149 0.000 0.870 6 N CB -0.178 38.262 38.487 -0.077 0.000 0.977 6 N HN 0.419 nan 8.380 nan 0.000 0.434 7 N N -1.911 116.607 118.700 -0.304 0.000 2.336 7 N HA 0.058 4.798 4.740 0.000 0.000 0.189 7 N C -0.246 174.818 175.510 -0.743 0.000 1.113 7 N CA 0.182 52.913 53.050 -0.531 0.000 0.858 7 N CB 0.306 38.368 38.487 -0.709 0.000 0.970 7 N HN 0.337 nan 8.380 nan 0.000 0.471 8 Y N -1.096 119.107 120.300 -0.161 0.000 2.672 8 Y HA 0.174 4.724 4.550 -0.000 0.000 0.252 8 Y C 0.252 176.125 175.900 -0.045 0.000 1.132 8 Y CA -0.573 57.477 58.100 -0.084 0.000 1.228 8 Y CB 0.367 38.788 38.460 -0.064 0.000 1.310 8 Y HN 0.052 nan 8.280 nan 0.000 0.549 9 D N -1.367 119.007 120.400 -0.043 0.000 2.462 9 D HA 0.155 4.795 4.640 0.000 0.000 0.221 9 D C 1.738 178.002 176.300 -0.059 0.000 1.173 9 D CA 0.296 54.243 54.000 -0.088 0.000 0.831 9 D CB -0.148 40.504 40.800 -0.247 0.000 1.001 9 D HN 0.246 nan 8.370 nan 0.000 0.499 10 G N 0.626 109.406 108.800 -0.033 0.000 2.418 10 G HA2 -0.025 3.935 3.960 0.000 0.000 0.217 10 G HA3 -0.025 3.935 3.960 0.000 0.000 0.217 10 G C 0.019 174.912 174.900 -0.012 0.000 1.158 10 G CA 1.077 46.167 45.100 -0.016 0.000 0.771 10 G HN 0.539 nan 8.290 nan 0.000 0.545 11 D N -3.946 116.448 120.400 -0.011 0.000 2.622 11 D HA 0.329 4.969 4.640 0.000 0.000 0.255 11 D C 0.539 176.811 176.300 -0.045 0.000 1.246 11 D CA -0.290 53.694 54.000 -0.027 0.000 0.795 11 D CB 0.321 41.128 40.800 0.011 0.000 1.369 11 D HN -0.140 nan 8.370 nan 0.000 0.425 12 T N -0.706 113.803 114.554 -0.074 0.000 2.881 12 T HA -0.142 4.208 4.350 0.000 0.000 0.270 12 T C 1.696 176.312 174.700 -0.139 0.000 1.068 12 T CA 0.808 62.839 62.100 -0.114 0.000 1.131 12 T CB -0.128 68.675 68.868 -0.109 0.000 0.871 12 T HN 0.312 nan 8.240 nan 0.000 0.479 13 V N 1.733 121.610 119.914 -0.062 0.000 3.241 13 V HA -0.005 4.115 4.120 0.000 0.000 0.269 13 V C 0.599 176.632 176.094 -0.101 0.000 1.151 13 V CA 1.001 63.264 62.300 -0.061 0.000 1.158 13 V CB -0.800 31.065 31.823 0.069 0.000 0.764 13 V HN 0.460 nan 8.190 nan 0.000 0.508 14 T N 0.975 115.481 114.554 -0.080 0.000 2.795 14 T HA 0.422 4.772 4.350 0.000 0.000 0.282 14 T C -0.723 173.951 174.700 -0.043 0.000 0.980 14 T CA -0.156 61.939 62.100 -0.009 0.000 1.012 14 T CB 0.968 69.889 68.868 0.088 0.000 0.936 14 T HN 0.085 nan 8.240 nan 0.000 0.457 15 F N 2.631 122.605 119.950 0.040 0.000 2.379 15 F HA 0.451 4.978 4.527 0.000 0.000 0.332 15 F C 1.289 177.058 175.800 -0.053 0.000 1.096 15 F CA -0.791 57.196 58.000 -0.022 0.000 1.105 15 F CB 1.144 40.122 39.000 -0.037 0.000 1.189 15 F HN 0.577 nan 8.300 nan 0.000 0.515 16 S N 2.853 118.623 115.700 0.117 0.000 2.681 16 S HA 0.403 4.873 4.470 0.000 0.000 0.270 16 S C -2.128 172.310 174.600 -0.270 0.000 1.209 16 S CA -1.192 56.861 58.200 -0.244 0.000 0.988 16 S CB 1.231 64.395 63.200 -0.060 0.000 1.006 16 S HN 0.381 nan 8.310 nan 0.000 0.558 17 P HA 0.087 nan 4.420 nan 0.000 0.242 17 P C 0.600 177.882 177.300 -0.030 0.000 1.198 17 P CA 0.504 63.514 63.100 -0.149 0.000 0.756 17 P CB -0.363 31.312 31.700 -0.041 0.000 0.911 18 I N -4.487 116.081 120.570 -0.003 0.000 4.471 18 I HA -0.269 3.901 4.170 0.000 0.000 0.057 18 I C 1.558 177.675 176.117 -0.000 0.000 0.605 18 I CA 1.447 62.743 61.300 -0.006 0.000 1.033 18 I CB -2.571 35.425 38.000 -0.008 0.000 0.926 18 I HN 0.273 nan 8.210 nan 0.000 0.163 19 G N 3.461 112.209 108.800 -0.086 0.000 2.352 19 G HA2 -0.356 3.604 3.960 0.000 0.000 0.295 19 G HA3 -0.356 3.604 3.960 0.000 0.000 0.295 19 G C 0.488 175.404 174.900 0.026 0.000 0.991 19 G CA 1.447 46.458 45.100 -0.150 0.000 0.796 19 G HN 0.683 nan 8.290 nan 0.000 0.511 20 R N -1.323 119.158 120.500 -0.032 0.000 2.643 20 R HA 0.731 5.071 4.340 0.000 0.000 0.272 20 R C 0.084 176.243 176.300 -0.234 0.000 0.995 20 R CA -0.889 55.079 56.100 -0.220 0.000 1.032 20 R CB 1.130 31.066 30.300 -0.606 0.000 1.126 20 R HN 0.142 nan 8.270 nan 0.000 0.505 21 L N 2.908 123.940 121.223 -0.319 0.000 2.408 21 L HA 0.281 4.621 4.340 0.000 0.000 0.257 21 L C 0.167 176.832 176.870 -0.341 0.000 1.053 21 L CA -0.336 54.330 54.840 -0.289 0.000 0.922 21 L CB 0.603 42.513 42.059 -0.247 0.000 1.261 21 L HN 0.654 nan 8.230 nan 0.000 0.458 22 F N 0.132 119.939 119.950 -0.240 0.000 2.120 22 F HA -0.239 4.288 4.527 -0.000 0.000 0.300 22 F C 2.512 177.894 175.800 -0.696 0.000 1.095 22 F CA 1.330 59.049 58.000 -0.467 0.000 1.249 22 F CB -0.141 38.505 39.000 -0.590 0.000 0.995 22 F HN 0.531 nan 8.300 nan 0.000 0.480 23 Q N 0.241 119.834 119.800 -0.345 0.000 2.112 23 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 23 Q C 2.596 178.534 176.000 -0.104 0.000 0.987 23 Q CA 1.532 57.186 55.803 -0.249 0.000 0.858 23 Q CB -0.924 27.731 28.738 -0.138 0.000 0.905 23 Q HN 0.329 nan 8.270 nan 0.000 0.420 24 V N 0.955 120.804 119.914 -0.109 0.000 2.307 24 V HA -0.229 3.891 4.120 0.000 0.000 0.245 24 V C 2.143 178.236 176.094 -0.003 0.000 1.045 24 V CA 1.807 64.074 62.300 -0.054 0.000 1.024 24 V CB -0.495 31.279 31.823 -0.082 0.000 0.651 24 V HN 0.379 nan 8.190 nan 0.000 0.449 25 E N -0.730 119.463 120.200 -0.011 0.000 2.118 25 E HA -0.223 4.127 4.350 0.000 0.000 0.195 25 E C 2.248 179.014 176.600 0.277 0.000 0.992 25 E CA 1.550 58.011 56.400 0.102 0.000 0.804 25 E CB -0.193 29.573 29.700 0.109 0.000 0.741 25 E HN 0.628 nan 8.360 nan 0.000 0.458 26 Y N 0.338 120.682 120.300 0.073 0.000 2.224 26 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 26 Y C 2.350 178.270 175.900 0.032 0.000 1.146 26 Y CA 0.621 58.757 58.100 0.060 0.000 1.182 26 Y CB -1.121 37.375 38.460 0.061 0.000 0.983 26 Y HN 0.037 nan 8.280 nan 0.000 0.524 27 A N 0.027 122.960 122.820 0.188 0.000 1.877 27 A HA -0.163 4.157 4.320 0.000 0.000 0.216 27 A C 2.225 179.855 177.584 0.077 0.000 1.186 27 A CA 1.518 53.617 52.037 0.104 0.000 0.620 27 A CB -1.073 17.967 19.000 0.067 0.000 0.822 27 A HN 0.309 nan 8.150 nan 0.000 0.443 28 L N -0.192 121.070 121.223 0.065 0.000 2.129 28 L HA -0.196 4.144 4.340 0.000 0.000 0.212 28 L C 2.356 179.255 176.870 0.048 0.000 1.087 28 L CA 2.221 57.083 54.840 0.036 0.000 0.757 28 L CB -0.847 41.228 42.059 0.028 0.000 0.896 28 L HN 0.491 nan 8.230 nan 0.000 0.434 29 E N -0.567 119.677 120.200 0.072 0.000 2.204 29 E HA -0.146 4.204 4.350 0.000 0.000 0.195 29 E C 2.225 178.846 176.600 0.034 0.000 0.990 29 E CA 1.106 57.535 56.400 0.049 0.000 0.821 29 E CB -0.155 29.569 29.700 0.039 0.000 0.750 29 E HN 0.421 nan 8.360 nan 0.000 0.477 30 A N 0.109 122.955 122.820 0.042 0.000 1.969 30 A HA -0.117 4.203 4.320 0.000 0.000 0.218 30 A C 2.195 179.800 177.584 0.036 0.000 1.169 30 A CA 1.175 53.233 52.037 0.036 0.000 0.635 30 A CB -0.536 18.491 19.000 0.045 0.000 0.810 30 A HN 0.322 nan 8.150 nan 0.000 0.445 31 I N -0.899 119.693 120.570 0.037 0.000 2.202 31 I HA -0.235 3.935 4.170 0.000 0.000 0.242 31 I C 2.421 178.556 176.117 0.031 0.000 1.091 31 I CA 1.538 62.859 61.300 0.035 0.000 1.368 31 I CB -0.227 37.788 38.000 0.025 0.000 1.058 31 I HN 0.117 nan 8.210 nan 0.000 0.410 32 K N 0.618 121.034 120.400 0.027 0.000 2.074 32 K HA -0.249 4.071 4.320 0.000 0.000 0.209 32 K C 2.041 178.654 176.600 0.023 0.000 1.048 32 K CA 1.301 57.603 56.287 0.025 0.000 0.926 32 K CB -0.288 32.226 32.500 0.023 0.000 0.713 32 K HN 0.274 nan 8.250 nan 0.000 0.444 33 Q N -0.203 119.609 119.800 0.020 0.000 2.515 33 Q HA 0.011 4.351 4.340 0.000 0.000 0.212 33 Q C 0.103 176.114 176.000 0.020 0.000 0.970 33 Q CA 0.189 56.001 55.803 0.016 0.000 0.941 33 Q CB 0.095 28.839 28.738 0.010 0.000 0.998 33 Q HN 0.275 nan 8.270 nan 0.000 0.518 34 G N -0.036 108.780 108.800 0.027 0.000 2.400 34 G HA2 0.240 4.200 3.960 0.000 0.000 0.301 34 G HA3 0.240 4.200 3.960 0.000 0.000 0.301 34 G C -0.940 173.980 174.900 0.034 0.000 1.154 34 G CA -0.504 44.615 45.100 0.032 0.000 0.852 34 G HN 0.153 nan 8.290 nan 0.000 0.511 35 S N 0.139 115.861 115.700 0.037 0.000 2.552 35 S HA 0.022 4.492 4.470 0.000 0.000 0.289 35 S C 0.785 175.412 174.600 0.045 0.000 1.304 35 S CA -0.506 57.719 58.200 0.042 0.000 1.063 35 S CB 0.605 63.836 63.200 0.052 0.000 0.848 35 S HN 0.800 nan 8.310 nan 0.000 0.499 36 V N 4.892 124.831 119.914 0.042 0.000 2.901 36 V HA 0.421 4.541 4.120 0.000 0.000 0.307 36 V C 0.521 176.642 176.094 0.044 0.000 1.084 36 V CA 0.978 63.302 62.300 0.041 0.000 1.184 36 V CB 1.259 33.103 31.823 0.035 0.000 0.941 36 V HN 1.049 nan 8.190 nan 0.000 0.493 37 T N 4.463 119.045 114.554 0.046 0.000 2.923 37 T HA 0.637 4.987 4.350 0.000 0.000 0.311 37 T C -1.271 173.460 174.700 0.052 0.000 1.183 37 T CA -0.361 61.769 62.100 0.049 0.000 1.020 37 T CB 1.453 70.354 68.868 0.056 0.000 1.165 37 T HN 0.640 nan 8.240 nan 0.000 0.482 38 V N 1.856 121.801 119.914 0.051 0.000 2.960 38 V HA 0.988 5.108 4.120 0.000 0.000 0.315 38 V C 0.523 176.657 176.094 0.066 0.000 1.087 38 V CA -0.701 61.636 62.300 0.061 0.000 0.982 38 V CB 2.148 34.008 31.823 0.062 0.000 1.039 38 V HN 1.148 nan 8.190 nan 0.000 0.437 39 G N 2.195 111.042 108.800 0.078 0.000 2.740 39 G HA2 0.766 4.726 3.960 0.000 0.000 0.296 39 G HA3 0.766 4.726 3.960 0.000 0.000 0.296 39 G C -1.489 173.468 174.900 0.094 0.000 1.439 39 G CA -0.512 44.638 45.100 0.083 0.000 1.066 39 G HN 1.109 nan 8.290 nan 0.000 0.527 40 L N 0.012 121.293 121.223 0.097 0.000 2.582 40 L HA 0.985 5.325 4.340 0.000 0.000 0.257 40 L C -0.963 175.975 176.870 0.113 0.000 0.974 40 L CA -1.457 53.448 54.840 0.109 0.000 0.851 40 L CB 2.513 44.633 42.059 0.102 0.000 1.424 40 L HN 0.837 nan 8.230 nan 0.000 0.412 41 R N 0.464 121.042 120.500 0.129 0.000 2.774 41 R HA 0.813 5.153 4.340 0.000 0.000 0.272 41 R C -0.798 175.579 176.300 0.127 0.000 1.000 41 R CA -0.050 56.131 56.100 0.135 0.000 0.906 41 R CB 1.925 32.309 30.300 0.140 0.000 1.227 41 R HN 0.913 nan 8.270 nan 0.000 0.468 42 S N 0.509 116.284 115.700 0.126 0.000 4.213 42 S HA 0.322 4.792 4.470 0.000 0.000 0.198 42 S C 0.338 175.007 174.600 0.115 0.000 0.970 42 S CA -0.553 57.706 58.200 0.099 0.000 1.707 42 S CB 0.130 63.384 63.200 0.090 0.000 0.685 42 S HN 0.732 nan 8.310 nan 0.000 0.736 43 N N 0.545 119.318 118.700 0.121 0.000 2.143 43 N HA 0.180 4.920 4.740 0.000 0.000 0.222 43 N C 0.802 176.423 175.510 0.185 0.000 1.264 43 N CA 1.019 54.142 53.050 0.122 0.000 0.897 43 N CB 1.038 39.578 38.487 0.088 0.000 1.092 43 N HN 0.804 nan 8.380 nan 0.000 0.516 44 T N -2.948 111.726 114.554 0.200 0.000 2.987 44 T HA 0.226 4.576 4.350 0.000 0.000 0.248 44 T C 0.363 175.010 174.700 -0.087 0.000 0.997 44 T CA 0.482 62.669 62.100 0.145 0.000 1.013 44 T CB 0.468 69.498 68.868 0.270 0.000 1.077 44 T HN -0.028 nan 8.240 nan 0.000 0.483 45 H N 0.633 119.716 119.070 0.021 0.000 2.907 45 H HA 0.865 5.421 4.556 0.000 0.000 0.361 45 H C -0.937 174.435 175.328 0.073 0.000 1.194 45 H CA -0.663 55.393 56.048 0.014 0.000 1.152 45 H CB 1.857 31.612 29.762 -0.011 0.000 1.867 45 H HN 0.461 nan 8.280 nan 0.000 0.561 46 A N 0.997 123.935 122.820 0.196 0.000 2.408 46 A HA 0.647 4.967 4.320 0.000 0.000 0.295 46 A C -1.417 176.238 177.584 0.117 0.000 1.040 46 A CA -0.552 51.577 52.037 0.154 0.000 0.707 46 A CB 0.958 20.057 19.000 0.165 0.000 1.235 46 A HN 0.371 nan 8.150 nan 0.000 0.418 47 V N 2.636 122.604 119.914 0.091 0.000 2.769 47 V HA 0.584 4.704 4.120 0.000 0.000 0.312 47 V C -0.461 175.658 176.094 0.042 0.000 1.061 47 V CA -0.516 61.809 62.300 0.042 0.000 0.931 47 V CB 1.842 33.678 31.823 0.021 0.000 1.010 47 V HN 0.780 nan 8.190 nan 0.000 0.433 48 L N 3.963 125.191 121.223 0.010 0.000 2.372 48 L HA 0.624 4.964 4.340 0.000 0.000 0.274 48 L C -1.091 175.777 176.870 -0.004 0.000 0.988 48 L CA -0.627 54.231 54.840 0.030 0.000 0.833 48 L CB 2.043 44.142 42.059 0.066 0.000 1.236 48 L HN 0.390 nan 8.230 nan 0.000 0.410 49 V N 2.739 122.657 119.914 0.006 0.000 2.378 49 V HA 0.728 4.848 4.120 0.000 0.000 0.288 49 V C 0.056 176.157 176.094 0.012 0.000 1.016 49 V CA -0.485 61.808 62.300 -0.012 0.000 0.840 49 V CB 1.507 33.317 31.823 -0.020 0.000 0.994 49 V HN 0.796 nan 8.190 nan 0.000 0.431 50 A N 4.972 127.799 122.820 0.013 0.000 2.343 50 A HA 0.819 5.139 4.320 0.000 0.000 0.316 50 A C -1.040 176.564 177.584 0.032 0.000 1.104 50 A CA -0.639 51.417 52.037 0.032 0.000 0.768 50 A CB 1.405 20.432 19.000 0.045 0.000 1.213 50 A HN 0.807 nan 8.150 nan 0.000 0.456 51 L N 2.573 123.821 121.223 0.042 0.000 2.325 51 L HA 0.352 4.692 4.340 0.000 0.000 0.284 51 L C 0.112 177.035 176.870 0.089 0.000 1.089 51 L CA 0.229 55.101 54.840 0.053 0.000 0.836 51 L CB 0.039 42.129 42.059 0.050 0.000 1.184 51 L HN 0.632 nan 8.230 nan 0.000 0.444 52 K N 5.253 125.726 120.400 0.123 0.000 2.218 52 K HA 0.366 4.686 4.320 0.000 0.000 0.276 52 K C -0.335 176.446 176.600 0.302 0.000 1.022 52 K CA -0.543 55.859 56.287 0.191 0.000 0.946 52 K CB 1.221 33.853 32.500 0.220 0.000 1.000 52 K HN 0.540 nan 8.250 nan 0.000 0.468 53 R N 2.553 123.151 120.500 0.163 0.000 2.460 53 R HA 0.142 4.482 4.340 0.000 0.000 0.303 53 R C -0.746 175.441 176.300 -0.188 0.000 0.968 53 R CA -0.679 55.446 56.100 0.042 0.000 0.889 53 R CB 0.769 31.076 30.300 0.013 0.000 1.123 53 R HN 0.803 nan 8.270 nan 0.000 0.455 54 N N 3.326 121.714 118.700 -0.520 0.000 2.361 54 N HA 0.214 4.954 4.740 0.000 0.000 0.302 54 N C -0.150 175.162 175.510 -0.330 0.000 1.074 54 N CA -0.417 52.218 53.050 -0.690 0.000 0.850 54 N CB 1.987 39.585 38.487 -1.481 0.000 1.228 54 N HN 0.566 nan 8.380 nan 0.000 0.491 55 A N 2.387 125.074 122.820 -0.221 0.000 1.823 55 A HA -0.010 4.310 4.320 0.000 0.000 0.214 55 A C 0.206 177.721 177.584 -0.116 0.000 1.225 55 A CA 1.354 53.315 52.037 -0.127 0.000 0.604 55 A CB -0.715 18.233 19.000 -0.085 0.000 0.878 55 A HN 0.797 nan 8.150 nan 0.000 0.450 56 D N -2.691 117.646 120.400 -0.105 0.000 2.588 56 D HA 0.498 5.138 4.640 0.000 0.000 0.268 56 D C 0.268 176.519 176.300 -0.081 0.000 1.176 56 D CA -0.402 53.555 54.000 -0.072 0.000 1.080 56 D CB 0.503 41.277 40.800 -0.043 0.000 1.186 56 D HN 0.123 nan 8.370 nan 0.000 0.619 57 E N -0.661 119.519 120.200 -0.034 0.000 2.474 57 E HA 0.179 4.529 4.350 0.000 0.000 0.195 57 E C 0.362 176.971 176.600 0.014 0.000 1.039 57 E CA 0.254 56.654 56.400 0.000 0.000 0.881 57 E CB 0.198 29.910 29.700 0.021 0.000 0.970 57 E HN 0.189 nan 8.360 nan 0.000 0.486 58 L N -0.713 120.507 121.223 -0.005 0.000 2.731 58 L HA 0.240 4.580 4.340 0.000 0.000 0.240 58 L C 0.902 177.772 176.870 -0.001 0.000 1.120 58 L CA 0.016 54.859 54.840 0.006 0.000 0.913 58 L CB 0.054 42.114 42.059 0.001 0.000 1.213 58 L HN -0.038 nan 8.230 nan 0.000 0.515 59 S N -1.154 114.527 115.700 -0.031 0.000 2.713 59 S HA 0.674 5.144 4.470 0.000 0.000 0.277 59 S C 0.468 175.047 174.600 -0.035 0.000 1.168 59 S CA -0.074 58.097 58.200 -0.047 0.000 0.994 59 S CB 1.434 64.579 63.200 -0.093 0.000 1.054 59 S HN 0.218 nan 8.310 nan 0.000 0.555 64 Q N 3.388 123.236 119.800 0.080 0.000 3.237 64 Q HA -0.142 4.198 4.340 0.000 0.000 0.397 64 Q C 0.241 176.290 176.000 0.081 0.000 1.085 64 Q CA 0.671 56.513 55.803 0.064 0.000 1.207 64 Q CB 0.678 29.435 28.738 0.032 0.000 1.109 64 Q HN 0.618 nan 8.270 nan 0.000 0.476 65 K N 3.864 124.305 120.400 0.069 0.000 2.448 65 K HA -0.006 4.314 4.320 0.000 0.000 0.278 65 K C -0.329 176.308 176.600 0.062 0.000 1.009 65 K CA 0.246 56.572 56.287 0.066 0.000 0.995 65 K CB 0.760 33.294 32.500 0.056 0.000 0.917 65 K HN 0.510 nan 8.250 nan 0.000 0.481 66 K N 3.297 123.736 120.400 0.065 0.000 2.447 66 K HA 0.249 4.569 4.320 0.000 0.000 0.205 66 K C -0.297 176.345 176.600 0.070 0.000 1.059 66 K CA -0.162 56.163 56.287 0.064 0.000 1.065 66 K CB 0.416 32.956 32.500 0.066 0.000 0.885 66 K HN 0.596 nan 8.250 nan 0.000 0.545 67 I N 2.189 122.805 120.570 0.077 0.000 2.418 67 I HA 0.396 4.566 4.170 0.000 0.000 0.287 67 I C -0.589 175.596 176.117 0.114 0.000 1.008 67 I CA -0.848 60.519 61.300 0.111 0.000 1.104 67 I CB 1.575 39.648 38.000 0.121 0.000 1.264 67 I HN -0.152 nan 8.210 nan 0.000 0.438 68 I N 5.602 126.224 120.570 0.087 0.000 2.569 68 I HA 0.417 4.587 4.170 0.000 0.000 0.296 68 I C -0.330 175.712 176.117 -0.126 0.000 1.028 68 I CA -0.863 60.445 61.300 0.013 0.000 1.082 68 I CB 2.067 40.050 38.000 -0.028 0.000 1.264 68 I HN 0.473 nan 8.210 nan 0.000 0.429 69 K N 3.966 124.268 120.400 -0.162 0.000 2.211 69 K HA 0.386 4.706 4.320 0.000 0.000 0.275 69 K C -0.119 176.276 176.600 -0.343 0.000 1.024 69 K CA -0.508 55.498 56.287 -0.468 0.000 0.887 69 K CB 1.475 33.881 32.500 -0.156 0.000 1.084 69 K HN 0.850 nan 8.250 nan 0.000 0.463 70 C N 2.831 121.867 119.300 -0.439 0.000 2.524 70 C HA 0.223 4.683 4.460 0.000 0.000 0.284 70 C C 0.724 175.592 174.990 -0.203 0.000 1.346 70 C CA 0.058 58.910 59.018 -0.277 0.000 1.739 70 C CB -0.394 27.170 27.740 -0.293 0.000 2.119 70 C HN 0.889 nan 8.230 nan 0.000 0.501 71 D N -1.307 118.952 120.400 -0.235 0.000 2.812 71 D HA 0.178 4.818 4.640 0.000 0.000 0.318 71 D C 0.220 176.505 176.300 -0.025 0.000 1.234 71 D CA -0.344 53.611 54.000 -0.073 0.000 0.989 71 D CB 0.751 41.571 40.800 0.032 0.000 1.442 71 D HN -0.161 nan 8.370 nan 0.000 0.537 72 E N -0.701 119.568 120.200 0.115 0.000 2.347 72 E HA -0.103 4.247 4.350 0.000 0.000 0.196 72 E C 0.905 177.640 176.600 0.224 0.000 1.008 72 E CA 0.872 57.361 56.400 0.147 0.000 0.852 72 E CB -0.232 29.545 29.700 0.128 0.000 0.783 72 E HN 0.551 nan 8.360 nan 0.000 0.505 73 H N -2.838 116.266 119.070 0.058 0.000 2.784 73 H HA 0.514 5.070 4.556 0.000 0.000 0.273 73 H C 0.495 175.869 175.328 0.076 0.000 1.112 73 H CA -0.312 55.799 56.048 0.105 0.000 1.162 73 H CB 0.476 30.295 29.762 0.095 0.000 1.586 73 H HN -0.139 nan 8.280 nan 0.000 0.548 74 M N 0.862 120.212 119.600 -0.416 0.000 2.531 74 M HA 0.566 5.046 4.480 0.000 0.000 0.286 74 M C -1.273 174.530 176.300 -0.829 0.000 1.232 74 M CA -0.517 54.473 55.300 -0.516 0.000 0.877 74 M CB 2.855 35.074 32.600 -0.635 0.000 1.726 74 M HN 0.480 nan 8.290 nan 0.000 0.463 75 G N 2.201 110.530 108.800 -0.785 0.000 2.523 75 G HA2 0.682 4.642 3.960 0.000 0.000 0.291 75 G HA3 0.682 4.642 3.960 0.000 0.000 0.291 75 G C -2.343 172.385 174.900 -0.286 0.000 1.450 75 G CA -0.812 43.619 45.100 -1.114 0.000 0.790 75 G HN 0.933 nan 8.290 nan 0.000 0.496 76 L N -1.641 119.507 121.223 -0.124 0.000 2.479 76 L HA 0.959 5.299 4.340 0.000 0.000 0.255 76 L C -0.495 176.422 176.870 0.079 0.000 1.026 76 L CA -0.983 53.867 54.840 0.016 0.000 0.842 76 L CB 1.865 43.898 42.059 -0.044 0.000 1.444 76 L HN 0.890 nan 8.230 nan 0.000 0.409 77 S N 1.639 117.390 115.700 0.086 0.000 2.501 77 S HA 0.822 5.292 4.470 0.000 0.000 0.301 77 S C -0.558 174.087 174.600 0.075 0.000 1.096 77 S CA -0.750 57.501 58.200 0.085 0.000 1.063 77 S CB 1.770 65.022 63.200 0.085 0.000 1.042 77 S HN 0.806 nan 8.310 nan 0.000 0.494 78 L N -0.464 120.801 121.223 0.071 0.000 2.342 78 L HA 1.048 5.388 4.340 0.000 0.000 0.271 78 L C -0.546 176.368 176.870 0.073 0.000 1.008 78 L CA -1.173 53.713 54.840 0.076 0.000 0.818 78 L CB 1.612 43.712 42.059 0.068 0.000 1.296 78 L HN 0.909 nan 8.230 nan 0.000 0.427 79 A N 1.362 124.229 122.820 0.078 0.000 2.499 79 A HA 0.920 5.240 4.320 0.000 0.000 0.280 79 A C 0.078 177.703 177.584 0.067 0.000 1.135 79 A CA 0.309 52.385 52.037 0.065 0.000 0.744 79 A CB 0.397 19.432 19.000 0.059 0.000 1.213 79 A HN 1.775 nan 8.150 nan 0.000 0.434 80 G N 0.534 109.371 108.800 0.061 0.000 2.240 80 G HA2 0.190 4.150 3.960 0.000 0.000 0.199 80 G HA3 0.190 4.150 3.960 0.000 0.000 0.199 80 G C -0.999 173.937 174.900 0.061 0.000 1.342 80 G CA -0.668 44.469 45.100 0.062 0.000 1.145 80 G HN 0.961 nan 8.290 nan 0.000 0.477 81 L N 2.054 123.320 121.223 0.071 0.000 2.485 81 L HA 0.421 4.761 4.340 0.000 0.000 0.279 81 L C 2.131 179.044 176.870 0.071 0.000 1.124 81 L CA 0.212 55.090 54.840 0.064 0.000 0.888 81 L CB 0.937 43.036 42.059 0.066 0.000 1.217 81 L HN 0.901 nan 8.230 nan 0.000 0.464 82 A N 6.270 129.123 122.820 0.054 0.000 1.892 82 A HA -0.134 4.186 4.320 0.000 0.000 0.218 82 A C -0.243 177.374 177.584 0.056 0.000 1.188 82 A CA 1.626 53.694 52.037 0.052 0.000 0.631 82 A CB -1.402 17.621 19.000 0.039 0.000 0.822 82 A HN 0.637 nan 8.150 nan 0.000 0.447 83 P HA -0.138 nan 4.420 nan 0.000 0.216 83 P C 0.406 177.756 177.300 0.082 0.000 1.153 83 P CA 1.613 64.744 63.100 0.052 0.000 0.858 83 P CB -0.140 31.582 31.700 0.036 0.000 0.789 84 D N -1.069 119.400 120.400 0.114 0.000 2.178 84 D HA -0.073 4.567 4.640 0.000 0.000 0.202 84 D C 1.990 178.390 176.300 0.167 0.000 0.974 84 D CA 1.298 55.426 54.000 0.213 0.000 0.841 84 D CB -0.811 40.160 40.800 0.286 0.000 0.953 84 D HN 0.070 nan 8.370 nan 0.000 0.478 85 A N 0.644 123.528 122.820 0.107 0.000 1.930 85 A HA -0.152 4.168 4.320 0.000 0.000 0.217 85 A C 2.154 179.756 177.584 0.030 0.000 1.175 85 A CA 1.398 53.471 52.037 0.059 0.000 0.627 85 A CB -0.428 18.607 19.000 0.059 0.000 0.815 85 A HN 0.126 nan 8.150 nan 0.000 0.443 86 R N -0.355 120.172 120.500 0.044 0.000 2.073 86 R HA -0.096 4.244 4.340 0.000 0.000 0.234 86 R C 1.924 178.246 176.300 0.038 0.000 1.134 86 R CA 1.829 57.949 56.100 0.033 0.000 0.952 86 R CB -0.477 29.845 30.300 0.036 0.000 0.850 86 R HN 0.258 nan 8.270 nan 0.000 0.433 87 V N 1.404 121.359 119.914 0.069 0.000 2.255 87 V HA -0.272 3.848 4.120 0.000 0.000 0.247 87 V C 2.384 178.509 176.094 0.052 0.000 1.051 87 V CA 1.922 64.276 62.300 0.090 0.000 1.018 87 V CB -0.402 31.527 31.823 0.177 0.000 0.641 87 V HN 0.360 nan 8.190 nan 0.000 0.445 88 L N 0.611 121.822 121.223 -0.020 0.000 2.093 88 L HA -0.140 4.200 4.340 0.000 0.000 0.208 88 L C 2.705 179.527 176.870 -0.079 0.000 1.085 88 L CA 1.756 56.507 54.840 -0.150 0.000 0.755 88 L CB -0.689 41.159 42.059 -0.352 0.000 0.904 88 L HN 0.566 nan 8.230 nan 0.000 0.435 89 S N -0.785 114.878 115.700 -0.062 0.000 2.387 89 S HA -0.200 4.270 4.470 0.000 0.000 0.226 89 S C 1.843 176.415 174.600 -0.047 0.000 1.026 89 S CA 1.175 59.332 58.200 -0.071 0.000 0.972 89 S CB -0.574 62.590 63.200 -0.060 0.000 0.814 89 S HN 0.454 nan 8.310 nan 0.000 0.477 90 N N 0.351 119.048 118.700 -0.005 0.000 2.244 90 N HA -0.162 4.578 4.740 0.000 0.000 0.183 90 N C 1.664 177.186 175.510 0.020 0.000 1.016 90 N CA 1.384 54.437 53.050 0.005 0.000 0.866 90 N CB -0.352 38.152 38.487 0.028 0.000 0.980 90 N HN 0.675 nan 8.380 nan 0.000 0.430 91 Y N 0.939 121.192 120.300 -0.078 0.000 2.200 91 Y HA -0.159 4.391 4.550 0.000 0.000 0.290 91 Y C 2.300 178.143 175.900 -0.095 0.000 1.137 91 Y CA 0.964 59.014 58.100 -0.083 0.000 1.163 91 Y CB -0.339 38.055 38.460 -0.109 0.000 0.988 91 Y HN 0.008 nan 8.280 nan 0.000 0.518 92 L N 1.091 122.232 121.223 -0.136 0.000 2.083 92 L HA -0.144 4.196 4.340 0.000 0.000 0.209 92 L C 2.326 179.069 176.870 -0.211 0.000 1.083 92 L CA 1.618 56.325 54.840 -0.222 0.000 0.752 92 L CB -0.739 41.227 42.059 -0.156 0.000 0.899 92 L HN 0.150 nan 8.230 nan 0.000 0.433 93 R N -1.045 119.364 120.500 -0.152 0.000 2.105 93 R HA -0.181 4.159 4.340 0.000 0.000 0.239 93 R C 2.195 178.431 176.300 -0.107 0.000 1.135 93 R CA 1.808 57.838 56.100 -0.116 0.000 0.967 93 R CB -0.281 29.971 30.300 -0.081 0.000 0.861 93 R HN 0.586 nan 8.270 nan 0.000 0.442 94 Q N -0.179 119.534 119.800 -0.146 0.000 2.049 94 Q HA -0.136 4.204 4.340 0.000 0.000 0.198 94 Q C 2.170 178.089 176.000 -0.136 0.000 0.971 94 Q CA 0.865 56.594 55.803 -0.125 0.000 0.833 94 Q CB 0.041 28.690 28.738 -0.149 0.000 0.896 94 Q HN 0.282 nan 8.270 nan 0.000 0.434 95 Q N 0.233 119.857 119.800 -0.294 0.000 2.084 95 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 95 Q C 2.285 178.254 176.000 -0.053 0.000 0.978 95 Q CA 1.058 56.727 55.803 -0.223 0.000 0.844 95 Q CB -0.692 27.819 28.738 -0.378 0.000 0.898 95 Q HN 0.421 nan 8.270 nan 0.000 0.426 96 C N 1.084 120.340 119.300 -0.073 0.000 2.413 96 C HA -0.115 4.345 4.460 0.000 0.000 0.277 96 C C 2.528 177.545 174.990 0.045 0.000 1.265 96 C CA 0.802 59.823 59.018 0.004 0.000 1.752 96 C CB -1.277 26.448 27.740 -0.025 0.000 1.998 96 C HN 0.608 nan 8.230 nan 0.000 0.489 97 N N -1.216 117.500 118.700 0.025 0.000 2.216 97 N HA -0.155 4.585 4.740 0.000 0.000 0.183 97 N C 1.775 177.332 175.510 0.079 0.000 1.017 97 N CA 0.875 53.949 53.050 0.039 0.000 0.861 97 N CB -0.190 38.309 38.487 0.018 0.000 0.986 97 N HN 0.675 nan 8.380 nan 0.000 0.428 98 Y N 1.118 121.405 120.300 -0.022 0.000 2.242 98 Y HA -0.103 4.447 4.550 0.000 0.000 0.291 98 Y C 2.790 178.731 175.900 0.068 0.000 1.137 98 Y CA 1.458 59.560 58.100 0.005 0.000 1.181 98 Y CB -0.503 37.955 38.460 -0.003 0.000 0.989 98 Y HN -0.026 nan 8.280 nan 0.000 0.527 99 S N -0.952 114.894 115.700 0.243 0.000 2.368 99 S HA -0.195 4.275 4.470 0.000 0.000 0.225 99 S C 2.186 176.859 174.600 0.121 0.000 1.030 99 S CA 1.757 60.090 58.200 0.222 0.000 0.999 99 S CB -0.523 62.763 63.200 0.143 0.000 0.844 99 S HN 0.592 nan 8.310 nan 0.000 0.459 100 S N 1.426 117.155 115.700 0.047 0.000 2.357 100 S HA 0.090 4.560 4.470 0.000 0.000 0.221 100 S C 1.826 176.401 174.600 -0.042 0.000 1.031 100 S CA 1.156 59.360 58.200 0.007 0.000 0.982 100 S CB -0.478 62.723 63.200 0.001 0.000 0.853 100 S HN 0.431 nan 8.310 nan 0.000 0.458 101 L N 1.002 122.171 121.223 -0.090 0.000 1.994 101 L HA -0.070 4.270 4.340 0.000 0.000 0.208 101 L C 2.321 179.038 176.870 -0.254 0.000 1.071 101 L CA 1.044 55.792 54.840 -0.153 0.000 0.745 101 L CB -0.613 41.351 42.059 -0.159 0.000 0.892 101 L HN 0.195 nan 8.230 nan 0.000 0.431 102 V N -1.640 118.018 119.914 -0.427 0.000 2.649 102 V HA -0.143 3.977 4.120 0.000 0.000 0.248 102 V C 1.466 177.148 176.094 -0.687 0.000 1.054 102 V CA 1.496 63.401 62.300 -0.658 0.000 1.073 102 V CB -0.215 30.952 31.823 -1.094 0.000 0.699 102 V HN 0.293 nan 8.190 nan 0.000 0.463 103 F N -0.940 118.912 119.950 -0.162 0.000 2.706 103 F HA 0.343 4.870 4.527 0.000 0.000 0.313 103 F C 1.182 176.938 175.800 -0.073 0.000 1.096 103 F CA 0.082 58.026 58.000 -0.093 0.000 1.219 103 F CB -0.242 38.721 39.000 -0.062 0.000 1.051 103 F HN 0.130 nan 8.300 nan 0.000 0.568 104 N N 1.887 120.620 118.700 0.056 0.000 2.721 104 N HA -0.265 4.475 4.740 0.000 0.000 0.249 104 N C 0.022 175.551 175.510 0.031 0.000 1.072 104 N CA 0.124 53.185 53.050 0.019 0.000 0.710 104 N CB -0.310 38.178 38.487 0.002 0.000 0.993 104 N HN 0.391 nan 8.380 nan 0.000 0.547 105 R N 1.069 121.599 120.500 0.050 0.000 2.628 105 R HA 0.307 4.647 4.340 0.000 0.000 0.288 105 R C -1.023 175.258 176.300 -0.032 0.000 0.980 105 R CA -0.723 55.381 56.100 0.007 0.000 0.891 105 R CB 1.065 31.377 30.300 0.020 0.000 1.188 105 R HN 0.049 nan 8.270 nan 0.000 0.450 106 K N 3.054 123.387 120.400 -0.112 0.000 2.298 106 K HA 0.112 4.432 4.320 0.000 0.000 0.280 106 K C -0.248 176.284 176.600 -0.113 0.000 1.032 106 K CA -0.516 55.638 56.287 -0.221 0.000 0.958 106 K CB 0.763 32.934 32.500 -0.549 0.000 0.978 106 K HN 0.325 nan 8.250 nan 0.000 0.472 107 L N 3.174 124.416 121.223 0.032 0.000 2.462 107 L HA 0.093 4.433 4.340 0.000 0.000 0.272 107 L C -0.265 176.676 176.870 0.119 0.000 1.166 107 L CA 0.478 55.362 54.840 0.074 0.000 0.880 107 L CB 0.270 42.378 42.059 0.082 0.000 1.142 107 L HN 0.732 nan 8.230 nan 0.000 0.473 108 A N 4.875 127.699 122.820 0.007 0.000 2.520 108 A HA 0.237 4.557 4.320 0.000 0.000 0.245 108 A C 1.363 178.887 177.584 -0.099 0.000 1.072 108 A CA 0.053 52.062 52.037 -0.046 0.000 0.761 108 A CB 0.164 19.110 19.000 -0.089 0.000 1.004 108 A HN 0.811 nan 8.150 nan 0.000 0.499 109 V N 2.625 122.440 119.914 -0.165 0.000 2.317 109 V HA -0.313 3.807 4.120 0.000 0.000 0.251 109 V C 2.462 178.392 176.094 -0.273 0.000 1.065 109 V CA 2.625 64.790 62.300 -0.224 0.000 1.049 109 V CB -1.023 30.634 31.823 -0.276 0.000 0.651 109 V HN 1.109 nan 8.190 nan 0.000 0.450 110 E N 0.301 120.288 120.200 -0.355 0.000 2.118 110 E HA -0.296 4.054 4.350 0.000 0.000 0.195 110 E C 2.346 178.697 176.600 -0.415 0.000 0.992 110 E CA 1.623 57.804 56.400 -0.365 0.000 0.804 110 E CB -0.127 29.398 29.700 -0.293 0.000 0.741 110 E HN 0.533 nan 8.360 nan 0.000 0.458 111 R N -0.207 120.179 120.500 -0.191 0.000 2.115 111 R HA 0.007 4.347 4.340 0.000 0.000 0.226 111 R C 2.069 178.340 176.300 -0.047 0.000 1.100 111 R CA 1.160 57.243 56.100 -0.028 0.000 0.980 111 R CB -0.192 30.114 30.300 0.011 0.000 0.875 111 R HN 0.217 nan 8.270 nan 0.000 0.445 112 A N -0.293 122.463 122.820 -0.106 0.000 2.014 112 A HA 0.041 4.361 4.320 0.000 0.000 0.218 112 A C 2.193 179.716 177.584 -0.102 0.000 1.163 112 A CA 1.301 53.280 52.037 -0.097 0.000 0.652 112 A CB -0.826 18.098 19.000 -0.127 0.000 0.808 112 A HN 0.527 nan 8.150 nan 0.000 0.449 113 G N -1.273 107.429 108.800 -0.164 0.000 2.394 113 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 113 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 113 G C 1.459 176.325 174.900 -0.057 0.000 1.165 113 G CA 0.955 45.971 45.100 -0.139 0.000 0.784 113 G HN 0.607 nan 8.290 nan 0.000 0.535 114 H N 0.562 119.625 119.070 -0.012 0.000 2.387 114 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 114 H C 2.704 178.039 175.328 0.012 0.000 1.099 114 H CA 0.949 56.997 56.048 0.000 0.000 1.315 114 H CB -0.396 29.358 29.762 -0.013 0.000 1.380 114 H HN 0.271 nan 8.280 nan 0.000 0.513 115 L N 0.004 121.310 121.223 0.138 0.000 2.027 115 L HA -0.154 4.186 4.340 0.000 0.000 0.206 115 L C 2.686 179.621 176.870 0.108 0.000 1.074 115 L CA 0.740 55.666 54.840 0.143 0.000 0.745 115 L CB -0.485 41.663 42.059 0.149 0.000 0.898 115 L HN 0.156 nan 8.230 nan 0.000 0.433 116 L N -0.745 120.485 121.223 0.012 0.000 2.046 116 L HA -0.294 4.046 4.340 0.000 0.000 0.208 116 L C 2.963 179.811 176.870 -0.035 0.000 1.077 116 L CA 1.323 56.058 54.840 -0.174 0.000 0.747 116 L CB -0.649 41.154 42.059 -0.425 0.000 0.896 116 L HN 0.521 nan 8.230 nan 0.000 0.432 117 C N 0.557 119.919 119.300 0.103 0.000 2.413 117 C HA -0.212 4.248 4.460 0.000 0.000 0.276 117 C C 2.443 177.490 174.990 0.094 0.000 1.236 117 C CA 1.424 60.544 59.018 0.169 0.000 1.735 117 C CB -0.737 27.096 27.740 0.155 0.000 2.031 117 C HN 0.533 nan 8.230 nan 0.000 0.474 118 D N 0.168 120.603 120.400 0.057 0.000 2.178 118 D HA -0.121 4.519 4.640 0.000 0.000 0.201 118 D C 2.240 178.527 176.300 -0.022 0.000 0.980 118 D CA 1.144 55.159 54.000 0.024 0.000 0.842 118 D CB -0.491 40.325 40.800 0.026 0.000 0.948 118 D HN 0.658 nan 8.370 nan 0.000 0.472 119 K N 0.502 120.843 120.400 -0.100 0.000 2.057 119 K HA -0.034 4.286 4.320 0.000 0.000 0.206 119 K C 2.020 178.585 176.600 -0.059 0.000 1.050 119 K CA 1.033 57.194 56.287 -0.210 0.000 0.935 119 K CB 0.024 32.193 32.500 -0.550 0.000 0.715 119 K HN 0.004 nan 8.250 nan 0.000 0.439 120 A N 1.316 124.125 122.820 -0.018 0.000 1.902 120 A HA -0.214 4.106 4.320 0.000 0.000 0.217 120 A C 2.122 179.798 177.584 0.152 0.000 1.181 120 A CA 1.423 53.551 52.037 0.153 0.000 0.623 120 A CB -0.636 18.537 19.000 0.289 0.000 0.818 120 A HN 0.410 nan 8.150 nan 0.000 0.443 121 Q N 0.374 120.226 119.800 0.085 0.000 2.096 121 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 121 Q C 1.831 177.853 176.000 0.037 0.000 0.982 121 Q CA 2.077 57.911 55.803 0.052 0.000 0.850 121 Q CB -0.256 28.504 28.738 0.037 0.000 0.901 121 Q HN 0.734 nan 8.270 nan 0.000 0.422 122 K N 0.181 120.602 120.400 0.035 0.000 2.211 122 K HA -0.082 4.238 4.320 0.000 0.000 0.204 122 K C 1.485 178.096 176.600 0.019 0.000 1.047 122 K CA 1.209 57.508 56.287 0.020 0.000 0.935 122 K CB -0.103 32.402 32.500 0.008 0.000 0.728 122 K HN 0.328 nan 8.250 nan 0.000 0.452 123 N N 0.623 119.353 118.700 0.051 0.000 2.370 123 N HA -0.042 4.698 4.740 0.000 0.000 0.198 123 N C 0.529 176.029 175.510 -0.017 0.000 1.156 123 N CA 0.870 53.925 53.050 0.009 0.000 0.839 123 N CB 0.494 38.990 38.487 0.016 0.000 0.989 123 N HN 0.268 nan 8.380 nan 0.000 0.468 124 T N -3.735 110.809 114.554 -0.016 0.000 3.170 124 T HA 0.144 4.494 4.350 0.000 0.000 0.288 124 T C 0.905 175.555 174.700 -0.084 0.000 0.992 124 T CA -0.349 61.719 62.100 -0.054 0.000 0.909 124 T CB 0.615 69.455 68.868 -0.047 0.000 1.133 124 T HN -0.010 nan 8.240 nan 0.000 0.530 125 Q N 0.201 119.969 119.800 -0.054 0.000 2.126 125 Q HA 0.411 4.751 4.340 0.000 0.000 0.233 125 Q C -0.522 175.464 176.000 -0.024 0.000 0.788 125 Q CA -0.110 55.660 55.803 -0.055 0.000 0.968 125 Q CB 1.128 29.849 28.738 -0.029 0.000 1.163 125 Q HN 0.381 nan 8.270 nan 0.000 0.471 126 S N 0.021 115.715 115.700 -0.011 0.000 2.532 126 S HA 0.338 4.808 4.470 0.000 0.000 0.301 126 S C -1.299 173.332 174.600 0.051 0.000 1.083 126 S CA -0.570 57.646 58.200 0.026 0.000 1.025 126 S CB 0.998 64.207 63.200 0.016 0.000 1.056 126 S HN 0.283 nan 8.310 nan 0.000 0.494 127 Y N 1.662 121.935 120.300 -0.045 0.000 2.397 127 Y HA 0.429 4.979 4.550 -0.000 0.000 0.335 127 Y C 1.367 177.241 175.900 -0.042 0.000 1.213 127 Y CA 1.517 59.591 58.100 -0.044 0.000 1.391 127 Y CB 0.225 38.665 38.460 -0.034 0.000 1.293 127 Y HN 0.929 nan 8.280 nan 0.000 0.557 128 G N 2.448 110.801 108.800 -0.744 0.000 2.336 128 G HA2 -0.255 3.705 3.960 0.000 0.000 0.233 128 G HA3 -0.255 3.705 3.960 0.000 0.000 0.233 128 G C 0.551 175.278 174.900 -0.289 0.000 1.053 128 G CA 0.122 44.899 45.100 -0.538 0.000 0.625 128 G HN 1.272 nan 8.290 nan 0.000 0.511 129 G N -0.027 108.652 108.800 -0.202 0.000 2.547 129 G HA2 0.732 4.692 3.960 0.000 0.000 0.291 129 G HA3 0.732 4.692 3.960 0.000 0.000 0.291 129 G C 0.005 174.807 174.900 -0.163 0.000 1.211 129 G CA 0.091 45.093 45.100 -0.164 0.000 0.950 129 G HN 1.154 nan 8.290 nan 0.000 0.504 130 R N -0.408 119.989 120.500 -0.172 0.000 2.795 130 R HA 0.629 4.969 4.340 0.000 0.000 0.275 130 R C -3.058 173.138 176.300 -0.174 0.000 0.981 130 R CA -1.633 54.377 56.100 -0.150 0.000 0.917 130 R CB 1.512 31.731 30.300 -0.135 0.000 1.202 130 R HN 0.243 nan 8.270 nan 0.000 0.469 131 P HA 0.083 nan 4.420 nan 0.000 0.273 131 P C -1.152 176.106 177.300 -0.070 0.000 1.250 131 P CA -0.274 62.800 63.100 -0.044 0.000 0.793 131 P CB 0.229 31.931 31.700 0.003 0.000 1.011 132 Y N -0.663 119.656 120.300 0.031 0.000 2.304 132 Y HA 0.436 4.986 4.550 -0.000 0.000 0.327 132 Y C 1.668 177.598 175.900 0.049 0.000 1.209 132 Y CA 0.475 58.610 58.100 0.058 0.000 1.299 132 Y CB 0.343 38.882 38.460 0.131 0.000 1.249 132 Y HN 0.367 nan 8.280 nan 0.000 0.519 133 G N 1.686 110.596 108.800 0.184 0.000 4.699 133 G HA2 0.461 4.421 3.960 0.000 0.000 0.308 133 G HA3 0.461 4.421 3.960 0.000 0.000 0.308 133 G C -1.525 173.453 174.900 0.128 0.000 1.399 133 G CA -0.216 44.955 45.100 0.120 0.000 1.221 133 G HN 0.506 nan 8.290 nan 0.000 0.596 134 V N -0.063 119.949 119.914 0.163 0.000 3.000 134 V HA 0.836 4.956 4.120 0.000 0.000 0.300 134 V C -0.147 176.042 176.094 0.160 0.000 1.251 134 V CA -0.193 62.199 62.300 0.152 0.000 0.972 134 V CB 2.101 34.029 31.823 0.174 0.000 1.065 134 V HN 0.548 nan 8.190 nan 0.000 0.431 135 G N 4.814 113.684 108.800 0.117 0.000 2.389 135 G HA2 0.749 4.709 3.960 0.000 0.000 0.328 135 G HA3 0.749 4.709 3.960 0.000 0.000 0.328 135 G C -1.460 173.555 174.900 0.193 0.000 1.133 135 G CA -0.663 44.499 45.100 0.103 0.000 0.891 135 G HN 0.833 nan 8.290 nan 0.000 0.485 136 L N 0.925 122.317 121.223 0.281 0.000 2.431 136 L HA 0.493 4.833 4.340 0.000 0.000 0.266 136 L C -0.656 176.313 176.870 0.165 0.000 0.978 136 L CA -0.706 54.266 54.840 0.219 0.000 0.822 136 L CB 2.469 44.653 42.059 0.207 0.000 1.310 136 L HN 0.224 nan 8.230 nan 0.000 0.409 137 L N 4.205 125.491 121.223 0.106 0.000 2.298 137 L HA 0.551 4.891 4.340 0.000 0.000 0.284 137 L C -1.009 175.903 176.870 0.070 0.000 1.013 137 L CA -0.533 54.360 54.840 0.088 0.000 0.824 137 L CB 1.746 43.855 42.059 0.084 0.000 1.221 137 L HN 0.414 nan 8.230 nan 0.000 0.418 138 I N 4.874 125.475 120.570 0.053 0.000 2.378 138 I HA 0.455 4.625 4.170 0.000 0.000 0.291 138 I C 0.050 176.199 176.117 0.053 0.000 0.992 138 I CA -0.325 60.988 61.300 0.021 0.000 1.154 138 I CB 1.646 39.622 38.000 -0.039 0.000 1.315 138 I HN 0.400 nan 8.210 nan 0.000 0.448 139 I N 2.147 122.770 120.570 0.088 0.000 2.693 139 I HA 1.085 5.255 4.170 0.000 0.000 0.303 139 I C 0.025 176.220 176.117 0.130 0.000 1.025 139 I CA -0.434 60.949 61.300 0.138 0.000 1.086 139 I CB 2.240 40.353 38.000 0.188 0.000 1.268 139 I HN 0.642 nan 8.210 nan 0.000 0.440 140 G N 2.622 111.523 108.800 0.168 0.000 2.547 140 G HA2 0.449 4.409 3.960 0.000 0.000 0.291 140 G HA3 0.449 4.409 3.960 0.000 0.000 0.291 140 G C -2.658 172.421 174.900 0.299 0.000 1.471 140 G CA -0.583 44.616 45.100 0.164 0.000 0.798 140 G HN 0.666 nan 8.290 nan 0.000 0.504 141 Y N 1.950 122.359 120.300 0.182 0.000 2.326 141 Y HA 0.537 5.087 4.550 -0.000 0.000 0.331 141 Y C -0.425 175.622 175.900 0.245 0.000 0.962 141 Y CA -0.733 57.472 58.100 0.175 0.000 1.167 141 Y CB 1.467 39.975 38.460 0.080 0.000 1.148 141 Y HN 0.865 nan 8.280 nan 0.000 0.463 142 D N 2.158 122.510 120.400 -0.079 0.000 2.808 142 D HA 0.260 4.900 4.640 0.000 0.000 0.249 142 D C 0.211 176.395 176.300 -0.192 0.000 1.151 142 D CA -0.564 53.414 54.000 -0.037 0.000 1.089 142 D CB 0.651 41.480 40.800 0.048 0.000 1.295 142 D HN 0.317 nan 8.370 nan 0.000 0.631 143 K N -0.900 119.439 120.400 -0.102 0.000 2.555 143 K HA 0.030 4.350 4.320 0.000 0.000 0.193 143 K C 0.631 177.182 176.600 -0.082 0.000 1.032 143 K CA 0.865 57.097 56.287 -0.092 0.000 1.004 143 K CB -0.131 32.334 32.500 -0.059 0.000 0.804 143 K HN 0.442 nan 8.250 nan 0.000 0.496 144 S N -1.111 114.556 115.700 -0.055 0.000 2.843 144 S HA 0.352 4.822 4.470 0.000 0.000 0.249 144 S C 0.485 175.019 174.600 -0.109 0.000 1.047 144 S CA -0.104 58.091 58.200 -0.007 0.000 1.042 144 S CB 0.750 64.010 63.200 0.100 0.000 0.936 144 S HN 0.385 nan 8.310 nan 0.000 0.531 145 G N 1.273 109.847 108.800 -0.377 0.000 2.512 145 G HA2 0.288 4.248 3.960 0.000 0.000 0.210 145 G HA3 0.288 4.248 3.960 0.000 0.000 0.210 145 G C -0.046 174.470 174.900 -0.641 0.000 1.295 145 G CA -0.400 44.353 45.100 -0.580 0.000 0.934 145 G HN 1.453 nan 8.290 nan 0.000 0.554 146 A N 0.174 122.841 122.820 -0.256 0.000 2.340 146 A HA 0.770 5.090 4.320 0.000 0.000 0.268 146 A C 0.027 177.369 177.584 -0.404 0.000 1.100 146 A CA 0.103 52.129 52.037 -0.019 0.000 0.803 146 A CB 0.466 19.571 19.000 0.176 0.000 1.043 146 A HN 1.120 nan 8.150 nan 0.000 0.488 147 H N 0.263 119.385 119.070 0.087 0.000 2.996 147 H HA 0.545 5.101 4.556 0.000 0.000 0.368 147 H C -1.784 173.572 175.328 0.047 0.000 1.185 147 H CA -0.560 55.509 56.048 0.036 0.000 1.160 147 H CB 1.768 31.526 29.762 -0.007 0.000 1.820 147 H HN 0.575 nan 8.280 nan 0.000 0.547 148 L N 2.850 124.161 121.223 0.147 0.000 2.436 148 L HA 0.491 4.831 4.340 0.000 0.000 0.268 148 L C -1.948 174.959 176.870 0.060 0.000 0.974 148 L CA -0.561 54.338 54.840 0.098 0.000 0.826 148 L CB 1.524 43.636 42.059 0.089 0.000 1.291 148 L HN 0.351 nan 8.230 nan 0.000 0.406 149 L N 3.676 124.929 121.223 0.050 0.000 2.370 149 L HA 0.619 4.959 4.340 0.000 0.000 0.266 149 L C -0.566 176.337 176.870 0.055 0.000 1.002 149 L CA -0.260 54.599 54.840 0.031 0.000 0.818 149 L CB 2.039 44.100 42.059 0.004 0.000 1.325 149 L HN 0.700 nan 8.230 nan 0.000 0.418 150 E N 1.917 122.152 120.200 0.057 0.000 2.165 150 E HA 0.332 4.682 4.350 0.000 0.000 0.266 150 E C -1.831 174.835 176.600 0.110 0.000 0.889 150 E CA -0.599 55.846 56.400 0.075 0.000 0.756 150 E CB 1.403 31.127 29.700 0.040 0.000 1.131 150 E HN 0.386 nan 8.360 nan 0.000 0.411 151 F N 4.193 124.134 119.950 -0.014 0.000 2.427 151 F HA 0.376 4.903 4.527 0.000 0.000 0.346 151 F C -0.879 174.914 175.800 -0.011 0.000 1.120 151 F CA -0.490 57.496 58.000 -0.023 0.000 1.033 151 F CB 1.200 40.176 39.000 -0.040 0.000 1.126 151 F HN 0.304 nan 8.300 nan 0.000 0.462 152 Q N 7.430 126.681 119.800 -0.916 0.000 2.333 152 Q HA 0.310 4.650 4.340 0.000 0.000 0.267 152 Q C -2.097 173.278 176.000 -1.041 0.000 1.012 152 Q CA -2.246 53.099 55.803 -0.764 0.000 0.824 152 Q CB 1.827 30.366 28.738 -0.331 0.000 1.290 152 Q HN 0.421 nan 8.270 nan 0.000 0.449 153 P HA -0.212 nan 4.420 nan 0.000 0.219 153 P C 1.073 178.286 177.300 -0.145 0.000 1.144 153 P CA 1.591 64.518 63.100 -0.289 0.000 0.806 153 P CB 0.322 31.991 31.700 -0.052 0.000 0.771 154 S N -2.336 113.255 115.700 -0.182 0.000 2.474 154 S HA 0.085 4.555 4.470 0.000 0.000 0.235 154 S C 1.757 176.317 174.600 -0.066 0.000 0.997 154 S CA 0.942 59.086 58.200 -0.094 0.000 0.949 154 S CB -1.103 62.043 63.200 -0.090 0.000 0.766 154 S HN 0.300 nan 8.310 nan 0.000 0.517 155 G N 0.967 109.693 108.800 -0.124 0.000 2.184 155 G HA2 -0.182 3.778 3.960 0.000 0.000 0.206 155 G HA3 -0.182 3.778 3.960 0.000 0.000 0.206 155 G C -0.326 174.580 174.900 0.010 0.000 0.995 155 G CA -0.300 44.807 45.100 0.012 0.000 0.651 155 G HN 0.471 nan 8.290 nan 0.000 0.511 156 N N 0.717 119.367 118.700 -0.082 0.000 2.430 156 N HA 0.449 5.189 4.740 0.000 0.000 0.265 156 N C -0.334 175.163 175.510 -0.023 0.000 1.100 156 N CA 0.247 53.274 53.050 -0.038 0.000 0.961 156 N CB 2.014 40.468 38.487 -0.056 0.000 1.075 156 N HN 0.129 nan 8.380 nan 0.000 0.478 157 V N 2.327 122.271 119.914 0.050 0.000 2.487 157 V HA 0.412 4.532 4.120 0.000 0.000 0.298 157 V C 0.116 176.226 176.094 0.027 0.000 1.028 157 V CA -0.511 61.835 62.300 0.076 0.000 0.860 157 V CB 1.898 33.794 31.823 0.122 0.000 0.991 157 V HN 0.557 nan 8.190 nan 0.000 0.427 158 T N 3.716 118.278 114.554 0.014 0.000 2.876 158 T HA 0.417 4.767 4.350 0.000 0.000 0.289 158 T C -0.628 174.062 174.700 -0.016 0.000 1.014 158 T CA -0.520 61.577 62.100 -0.006 0.000 0.986 158 T CB 2.082 70.946 68.868 -0.007 0.000 1.021 158 T HN 0.776 nan 8.240 nan 0.000 0.458 159 E N 3.010 123.187 120.200 -0.038 0.000 2.174 159 E HA 0.580 4.930 4.350 0.000 0.000 0.282 159 E C -1.003 175.539 176.600 -0.097 0.000 0.992 159 E CA -0.446 55.924 56.400 -0.050 0.000 0.803 159 E CB 0.493 30.164 29.700 -0.048 0.000 1.090 159 E HN 0.449 nan 8.360 nan 0.000 0.396 160 L N 3.076 124.244 121.223 -0.092 0.000 2.250 160 L HA 0.353 4.693 4.340 0.000 0.000 0.252 160 L C -0.087 176.694 176.870 -0.148 0.000 1.054 160 L CA -0.983 53.774 54.840 -0.138 0.000 0.856 160 L CB 0.630 42.675 42.059 -0.022 0.000 1.443 160 L HN 0.596 nan 8.230 nan 0.000 0.427 161 Y N -0.191 120.129 120.300 0.032 0.000 2.476 161 Y HA 0.415 4.965 4.550 0.000 0.000 0.283 161 Y C 1.110 177.032 175.900 0.035 0.000 1.109 161 Y CA 0.266 58.383 58.100 0.028 0.000 1.246 161 Y CB 0.533 39.002 38.460 0.015 0.000 1.068 161 Y HN 0.575 nan 8.280 nan 0.000 0.552 162 G N -1.796 107.113 108.800 0.182 0.000 2.601 162 G HA2 0.489 4.449 3.960 0.000 0.000 0.291 162 G HA3 0.489 4.449 3.960 0.000 0.000 0.291 162 G C -1.296 173.664 174.900 0.099 0.000 1.456 162 G CA -0.068 45.109 45.100 0.129 0.000 0.804 162 G HN -0.066 nan 8.290 nan 0.000 0.499 163 T N -1.905 112.703 114.554 0.090 0.000 2.636 163 T HA 0.768 5.118 4.350 0.000 0.000 0.298 163 T C -1.688 173.057 174.700 0.076 0.000 1.849 163 T CA 0.765 62.911 62.100 0.076 0.000 0.963 163 T CB 0.872 69.776 68.868 0.060 0.000 1.907 163 T HN 2.456 nan 8.240 nan 0.000 0.496 164 A N 1.200 124.060 122.820 0.066 0.000 2.594 164 A HA 0.870 5.190 4.320 0.000 0.000 0.295 164 A C -1.336 176.279 177.584 0.051 0.000 1.071 164 A CA -0.617 51.457 52.037 0.062 0.000 0.685 164 A CB 1.073 20.112 19.000 0.065 0.000 1.285 164 A HN 1.473 nan 8.150 nan 0.000 0.405 165 I N -1.395 119.205 120.570 0.049 0.000 2.865 165 I HA 0.966 5.136 4.170 0.000 0.000 0.302 165 I C 0.253 176.395 176.117 0.042 0.000 1.140 165 I CA -0.290 61.035 61.300 0.042 0.000 1.021 165 I CB 2.150 40.175 38.000 0.041 0.000 1.233 165 I HN 2.041 nan 8.210 nan 0.000 0.427 166 G N 2.447 111.268 108.800 0.036 0.000 2.362 166 G HA2 0.376 4.336 3.960 0.000 0.000 0.517 166 G HA3 0.376 4.336 3.960 0.000 0.000 0.517 166 G C -0.698 174.221 174.900 0.031 0.000 1.256 166 G CA -0.410 44.712 45.100 0.035 0.000 1.027 166 G HN 1.474 nan 8.290 nan 0.000 0.491 167 A N -0.212 122.626 122.820 0.030 0.000 2.488 167 A HA 0.643 4.963 4.320 0.000 0.000 0.249 167 A C 1.484 179.084 177.584 0.027 0.000 1.083 167 A CA 1.428 53.480 52.037 0.026 0.000 0.768 167 A CB -0.374 18.640 19.000 0.024 0.000 1.017 167 A HN 1.940 nan 8.150 nan 0.000 0.496 168 R N 0.877 121.392 120.500 0.025 0.000 4.016 168 R HA -0.246 4.094 4.340 0.000 0.000 0.385 168 R C 1.524 177.842 176.300 0.030 0.000 1.158 168 R CA 1.156 57.271 56.100 0.026 0.000 1.117 168 R CB -2.633 27.680 30.300 0.022 0.000 1.635 168 R HN 1.122 nan 8.270 nan 0.000 0.560 169 S N 0.225 115.945 115.700 0.033 0.000 2.440 169 S HA -0.303 4.167 4.470 0.000 0.000 0.240 169 S C 1.728 176.355 174.600 0.045 0.000 1.014 169 S CA 1.533 59.757 58.200 0.039 0.000 0.980 169 S CB -0.054 63.170 63.200 0.040 0.000 0.775 169 S HN 0.426 nan 8.310 nan 0.000 0.499 170 Q N 2.094 121.918 119.800 0.041 0.000 2.226 170 Q HA 0.086 4.426 4.340 0.000 0.000 0.204 170 Q C 1.943 177.976 176.000 0.054 0.000 0.975 170 Q CA 1.623 57.453 55.803 0.045 0.000 0.866 170 Q CB -1.259 27.501 28.738 0.037 0.000 0.915 170 Q HN 0.621 nan 8.270 nan 0.000 0.440 171 G N 0.067 108.897 108.800 0.049 0.000 2.524 171 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 171 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 171 G C 1.476 176.429 174.900 0.087 0.000 1.239 171 G CA 1.320 46.453 45.100 0.055 0.000 0.798 171 G HN 0.534 nan 8.290 nan 0.000 0.557 172 A N 0.691 123.557 122.820 0.077 0.000 1.892 172 A HA -0.151 4.169 4.320 0.000 0.000 0.218 172 A C 2.248 179.936 177.584 0.173 0.000 1.188 172 A CA 2.459 54.569 52.037 0.123 0.000 0.631 172 A CB -0.561 18.488 19.000 0.083 0.000 0.822 172 A HN 0.435 nan 8.150 nan 0.000 0.447 173 K N -1.084 119.384 120.400 0.114 0.000 2.103 173 K HA -0.147 4.173 4.320 0.000 0.000 0.207 173 K C 1.996 178.652 176.600 0.092 0.000 1.048 173 K CA 1.920 58.264 56.287 0.097 0.000 0.930 173 K CB -0.270 32.271 32.500 0.069 0.000 0.716 173 K HN 0.545 nan 8.250 nan 0.000 0.444 174 T N -0.165 114.448 114.554 0.099 0.000 2.770 174 T HA -0.171 4.179 4.350 0.000 0.000 0.263 174 T C 1.432 176.186 174.700 0.090 0.000 1.039 174 T CA 1.343 63.492 62.100 0.081 0.000 1.142 174 T CB -0.567 68.348 68.868 0.079 0.000 0.868 174 T HN 0.362 nan 8.240 nan 0.000 0.435 175 Y N 2.127 122.440 120.300 0.021 0.000 2.114 175 Y HA -0.186 4.364 4.550 -0.000 0.000 0.282 175 Y C 1.975 177.888 175.900 0.021 0.000 1.165 175 Y CA 1.240 59.352 58.100 0.019 0.000 1.148 175 Y CB -0.673 37.798 38.460 0.019 0.000 0.972 175 Y HN 0.122 nan 8.280 nan 0.000 0.504 176 L N 0.128 121.317 121.223 -0.056 0.000 2.027 176 L HA -0.200 4.140 4.340 0.000 0.000 0.206 176 L C 2.511 179.309 176.870 -0.119 0.000 1.074 176 L CA 1.890 56.651 54.840 -0.132 0.000 0.745 176 L CB -0.626 41.466 42.059 0.055 0.000 0.898 176 L HN 0.268 nan 8.230 nan 0.000 0.433 177 E N -0.394 119.781 120.200 -0.041 0.000 2.463 177 E HA -0.212 4.138 4.350 0.000 0.000 0.201 177 E C 2.215 178.779 176.600 -0.061 0.000 1.045 177 E CA 0.452 56.839 56.400 -0.022 0.000 0.872 177 E CB 0.245 29.952 29.700 0.012 0.000 0.797 177 E HN 0.183 nan 8.360 nan 0.000 0.538 178 R N -0.657 119.770 120.500 -0.121 0.000 2.102 178 R HA 0.069 4.409 4.340 0.000 0.000 0.208 178 R C 1.689 177.872 176.300 -0.195 0.000 1.131 178 R CA 1.264 57.284 56.100 -0.132 0.000 1.054 178 R CB -0.449 29.780 30.300 -0.118 0.000 0.954 178 R HN 0.051 nan 8.270 nan 0.000 0.465 179 T N 2.649 116.992 114.554 -0.352 0.000 3.163 179 T HA -0.018 4.332 4.350 0.000 0.000 0.260 179 T C 1.008 175.578 174.700 -0.217 0.000 1.156 179 T CA -0.139 61.749 62.100 -0.354 0.000 1.072 179 T CB -0.388 68.079 68.868 -0.668 0.000 0.937 179 T HN -0.028 nan 8.240 nan 0.000 0.528 184 G N 1.436 110.269 108.800 0.055 0.000 2.186 184 G HA2 -0.329 3.631 3.960 0.000 0.000 0.266 184 G HA3 -0.329 3.631 3.960 0.000 0.000 0.266 184 G C 0.238 175.101 174.900 -0.061 0.000 0.982 184 G CA 0.822 45.939 45.100 0.029 0.000 0.670 184 G HN 0.626 nan 8.290 nan 0.000 0.533 185 N N 0.005 118.620 118.700 -0.143 0.000 2.690 185 N HA 0.366 5.106 4.740 0.000 0.000 0.255 185 N C -0.962 174.404 175.510 -0.240 0.000 1.195 185 N CA -1.361 51.598 53.050 -0.151 0.000 0.790 185 N CB 1.475 39.917 38.487 -0.074 0.000 1.216 185 N HN 0.013 nan 8.380 nan 0.000 0.528 186 P HA -0.167 nan 4.420 nan 0.000 0.214 186 P C 0.395 177.640 177.300 -0.092 0.000 1.163 186 P CA 1.292 64.183 63.100 -0.347 0.000 0.883 186 P CB 0.347 31.870 31.700 -0.294 0.000 0.788 187 D N -0.152 120.240 120.400 -0.013 0.000 2.190 187 D HA -0.176 4.464 4.640 0.000 0.000 0.200 187 D C 1.908 178.272 176.300 0.107 0.000 0.992 187 D CA 1.065 55.136 54.000 0.118 0.000 0.854 187 D CB -0.211 40.617 40.800 0.046 0.000 0.936 187 D HN 0.249 nan 8.370 nan 0.000 0.462 188 E N 0.526 120.738 120.200 0.020 0.000 2.107 188 E HA -0.022 4.328 4.350 0.000 0.000 0.191 188 E C 2.392 179.011 176.600 0.031 0.000 0.982 188 E CA -0.019 56.395 56.400 0.023 0.000 0.809 188 E CB -0.223 29.474 29.700 -0.006 0.000 0.756 188 E HN 0.348 nan 8.360 nan 0.000 0.459 189 L N 0.388 121.611 121.223 0.001 0.000 2.056 189 L HA -0.109 4.231 4.340 0.000 0.000 0.207 189 L C 2.349 179.234 176.870 0.025 0.000 1.078 189 L CA 0.759 55.606 54.840 0.012 0.000 0.749 189 L CB -0.169 41.883 42.059 -0.011 0.000 0.901 189 L HN 0.106 nan 8.230 nan 0.000 0.433 190 I N -0.300 120.275 120.570 0.009 0.000 2.226 190 I HA -0.350 3.820 4.170 0.000 0.000 0.245 190 I C 2.495 178.616 176.117 0.007 0.000 1.100 190 I CA 1.366 62.630 61.300 -0.059 0.000 1.374 190 I CB -0.289 37.566 38.000 -0.242 0.000 1.057 190 I HN 0.193 nan 8.210 nan 0.000 0.413 191 K N 0.857 121.338 120.400 0.136 0.000 2.032 191 K HA -0.177 4.143 4.320 0.000 0.000 0.209 191 K C 2.277 178.935 176.600 0.097 0.000 1.048 191 K CA 1.614 57.995 56.287 0.158 0.000 0.927 191 K CB -0.311 32.274 32.500 0.142 0.000 0.712 191 K HN 0.326 nan 8.250 nan 0.000 0.441 192 A N 0.974 123.855 122.820 0.101 0.000 1.978 192 A HA -0.119 4.201 4.320 0.000 0.000 0.220 192 A C 2.341 180.016 177.584 0.151 0.000 1.170 192 A CA 1.978 54.105 52.037 0.150 0.000 0.636 192 A CB -1.065 18.013 19.000 0.130 0.000 0.810 192 A HN 0.467 nan 8.150 nan 0.000 0.448 193 G N -0.816 108.034 108.800 0.083 0.000 2.408 193 G HA2 -0.051 3.909 3.960 0.000 0.000 0.217 193 G HA3 -0.051 3.909 3.960 0.000 0.000 0.217 193 G C 1.433 176.345 174.900 0.019 0.000 1.150 193 G CA 1.184 46.318 45.100 0.057 0.000 0.776 193 G HN 0.333 nan 8.290 nan 0.000 0.542 194 V N 0.433 120.347 119.914 0.000 0.000 2.488 194 V HA -0.063 4.057 4.120 0.000 0.000 0.246 194 V C 2.449 178.500 176.094 -0.071 0.000 1.046 194 V CA 1.890 64.177 62.300 -0.022 0.000 1.053 194 V CB -0.103 31.727 31.823 0.012 0.000 0.679 194 V HN 0.535 nan 8.190 nan 0.000 0.458 195 E N 0.242 120.386 120.200 -0.093 0.000 2.268 195 E HA -0.133 4.217 4.350 0.000 0.000 0.195 195 E C 2.121 178.354 176.600 -0.612 0.000 0.995 195 E CA 1.028 57.268 56.400 -0.266 0.000 0.836 195 E CB -0.057 29.536 29.700 -0.178 0.000 0.763 195 E HN 0.598 nan 8.360 nan 0.000 0.491 196 A N 0.880 123.477 122.820 -0.372 0.000 1.903 196 A HA -0.019 4.301 4.320 0.000 0.000 0.213 196 A C 2.096 179.602 177.584 -0.131 0.000 1.185 196 A CA 0.514 52.389 52.037 -0.270 0.000 0.628 196 A CB -0.360 18.776 19.000 0.227 0.000 0.830 196 A HN 0.400 nan 8.150 nan 0.000 0.446 197 I N 0.870 121.397 120.570 -0.070 0.000 2.756 197 I HA -0.178 3.992 4.170 0.000 0.000 0.262 197 I C 2.119 178.203 176.117 -0.055 0.000 1.225 197 I CA 1.490 62.769 61.300 -0.035 0.000 1.472 197 I CB 0.104 38.096 38.000 -0.014 0.000 1.094 197 I HN 0.427 nan 8.210 nan 0.000 0.454 198 S N -0.774 114.864 115.700 -0.102 0.000 2.496 198 S HA -0.115 4.355 4.470 0.000 0.000 0.224 198 S C 1.716 176.260 174.600 -0.092 0.000 0.996 198 S CA 0.139 58.287 58.200 -0.088 0.000 0.927 198 S CB -0.096 63.045 63.200 -0.100 0.000 0.774 198 S HN 0.389 nan 8.310 nan 0.000 0.524 199 Q N 1.474 121.196 119.800 -0.129 0.000 2.515 199 Q HA 0.262 4.602 4.340 0.000 0.000 0.212 199 Q C 0.802 176.787 176.000 -0.025 0.000 0.970 199 Q CA 0.428 56.178 55.803 -0.088 0.000 0.941 199 Q CB -0.238 28.439 28.738 -0.101 0.000 0.998 199 Q HN 0.514 nan 8.270 nan 0.000 0.518 200 S N -1.145 114.543 115.700 -0.020 0.000 2.819 200 S HA 0.310 4.780 4.470 0.000 0.000 0.249 200 S C -0.000 174.602 174.600 0.004 0.000 1.030 200 S CA -0.348 57.854 58.200 0.003 0.000 1.052 200 S CB 0.484 63.693 63.200 0.015 0.000 1.017 200 S HN 0.202 nan 8.310 nan 0.000 0.576 201 L N 0.926 122.145 121.223 -0.006 0.000 2.543 201 L HA 0.537 4.877 4.340 0.000 0.000 0.231 201 L C 1.394 178.267 176.870 0.005 0.000 1.194 201 L CA -0.191 54.650 54.840 0.001 0.000 0.823 201 L CB 0.434 42.488 42.059 -0.007 0.000 1.374 201 L HN 0.194 nan 8.230 nan 0.000 0.507 202 R N -1.000 119.505 120.500 0.009 0.000 2.433 202 R HA -0.121 4.219 4.340 0.000 0.000 0.029 202 R C 1.053 177.360 176.300 0.013 0.000 0.820 202 R CA 0.637 56.743 56.100 0.009 0.000 3.313 202 R CB -0.880 29.427 30.300 0.011 0.000 0.894 202 R HN 0.731 nan 8.270 nan 0.000 0.556 203 D N 0.742 121.152 120.400 0.018 0.000 2.106 203 D HA -0.138 4.502 4.640 0.000 0.000 0.194 203 D C 0.454 176.768 176.300 0.023 0.000 0.988 203 D CA 2.153 56.166 54.000 0.021 0.000 0.845 203 D CB 0.146 40.963 40.800 0.028 0.000 0.990 203 D HN 0.496 nan 8.370 nan 0.000 0.448 211 S N 4.549 120.242 115.700 -0.010 0.000 2.619 211 S HA 0.938 5.408 4.470 0.000 0.000 0.280 211 S C -1.508 173.082 174.600 -0.017 0.000 1.150 211 S CA -0.552 57.649 58.200 0.001 0.000 0.978 211 S CB 0.858 64.071 63.200 0.021 0.000 1.041 211 S HN 0.491 nan 8.310 nan 0.000 0.485 212 I N 2.933 123.488 120.570 -0.025 0.000 2.730 212 I HA 0.782 4.952 4.170 0.000 0.000 0.298 212 I C -0.058 175.997 176.117 -0.104 0.000 1.089 212 I CA -0.873 60.390 61.300 -0.061 0.000 1.041 212 I CB 1.450 39.379 38.000 -0.120 0.000 1.235 212 I HN 0.762 nan 8.210 nan 0.000 0.423 213 A N 6.149 128.869 122.820 -0.168 0.000 2.414 213 A HA 0.868 5.188 4.320 0.000 0.000 0.306 213 A C -1.311 176.077 177.584 -0.327 0.000 1.054 213 A CA -0.506 51.295 52.037 -0.393 0.000 0.724 213 A CB 2.345 21.055 19.000 -0.483 0.000 1.267 213 A HN 0.611 nan 8.150 nan 0.000 0.418 214 I N 1.830 122.149 120.570 -0.418 0.000 2.865 214 I HA 0.836 5.006 4.170 0.000 0.000 0.302 214 I C -1.708 174.289 176.117 -0.200 0.000 1.140 214 I CA -0.763 60.431 61.300 -0.176 0.000 1.021 214 I CB 1.864 39.879 38.000 0.024 0.000 1.233 214 I HN 0.752 nan 8.210 nan 0.000 0.427 215 V N 5.641 125.539 119.914 -0.026 0.000 3.077 215 V HA 0.992 5.112 4.120 0.000 0.000 0.299 215 V C -0.625 175.411 176.094 -0.096 0.000 1.276 215 V CA 0.584 62.891 62.300 0.010 0.000 0.993 215 V CB 1.918 33.849 31.823 0.181 0.000 1.076 215 V HN 1.252 nan 8.190 nan 0.000 0.434 216 G N 3.176 111.794 108.800 -0.304 0.000 2.316 216 G HA2 0.284 4.244 3.960 0.000 0.000 0.296 216 G HA3 0.284 4.244 3.960 0.000 0.000 0.296 216 G C -0.061 174.118 174.900 -1.202 0.000 1.399 216 G CA 0.122 44.687 45.100 -0.891 0.000 0.833 216 G HN 1.052 nan 8.290 nan 0.000 0.565 217 K N -1.075 118.157 120.400 -1.947 0.000 2.413 217 K HA -0.284 4.036 4.320 0.000 0.000 0.205 217 K C 0.337 176.675 176.600 -0.437 0.000 0.830 217 K CA 2.735 58.367 56.287 -1.092 0.000 0.991 217 K CB -0.141 32.057 32.500 -0.503 0.000 1.171 217 K HN 0.402 nan 8.250 nan 0.000 0.553 218 D N -0.425 119.787 120.400 -0.313 0.000 2.963 218 D HA 0.196 4.836 4.640 0.000 0.000 0.361 218 D C -1.285 174.962 176.300 -0.088 0.000 1.317 218 D CA 0.095 54.020 54.000 -0.124 0.000 0.832 218 D CB 1.357 42.127 40.800 -0.051 0.000 1.135 218 D HN 0.099 nan 8.370 nan 0.000 0.476 219 T N 1.711 116.187 114.554 -0.129 0.000 3.187 219 T HA 0.275 4.625 4.350 0.000 0.000 0.328 219 T C -2.791 171.902 174.700 -0.012 0.000 0.951 219 T CA -1.173 60.897 62.100 -0.050 0.000 1.049 219 T CB 2.552 71.395 68.868 -0.040 0.000 1.015 219 T HN -0.070 nan 8.240 nan 0.000 0.461 220 P HA 0.133 nan 4.420 nan 0.000 0.267 220 P C 0.118 177.478 177.300 0.101 0.000 1.205 220 P CA -0.539 62.614 63.100 0.089 0.000 0.765 220 P CB 0.432 32.180 31.700 0.080 0.000 0.828 221 F N 4.612 124.562 119.950 -0.000 0.000 2.460 221 F HA -0.023 4.504 4.527 0.000 0.000 0.413 221 F C 0.199 175.954 175.800 -0.076 0.000 0.967 221 F CA 1.148 59.129 58.000 -0.032 0.000 1.122 221 F CB -0.171 38.810 39.000 -0.032 0.000 0.927 221 F HN 0.368 nan 8.300 nan 0.000 0.527 222 T N 5.714 119.951 114.554 -0.528 0.000 2.903 222 T HA 0.709 5.059 4.350 0.000 0.000 0.299 222 T C -0.867 173.338 174.700 -0.824 0.000 1.093 222 T CA -1.137 60.669 62.100 -0.491 0.000 1.002 222 T CB 1.875 70.502 68.868 -0.401 0.000 1.127 222 T HN 0.349 nan 8.240 nan 0.000 0.488 223 I N 2.063 122.262 120.570 -0.619 0.000 2.441 223 I HA 0.486 4.656 4.170 0.000 0.000 0.295 223 I C -1.068 174.712 176.117 -0.561 0.000 0.994 223 I CA -1.668 59.316 61.300 -0.526 0.000 1.144 223 I CB 1.219 39.110 38.000 -0.182 0.000 1.314 223 I HN 0.710 nan 8.210 nan 0.000 0.445 224 Y N 3.391 123.638 120.300 -0.088 0.000 2.364 224 Y HA 0.577 5.127 4.550 0.000 0.000 0.340 224 Y C -0.047 175.828 175.900 -0.042 0.000 0.975 224 Y CA -0.942 57.125 58.100 -0.055 0.000 1.089 224 Y CB 1.559 39.979 38.460 -0.066 0.000 1.192 224 Y HN 0.430 nan 8.280 nan 0.000 0.454 225 D N 0.945 121.430 120.400 0.142 0.000 2.756 225 D HA 0.483 5.123 4.640 0.000 0.000 0.226 225 D C 0.491 176.826 176.300 0.060 0.000 1.186 225 D CA 0.403 54.446 54.000 0.072 0.000 0.845 225 D CB 2.587 43.415 40.800 0.047 0.000 1.610 225 D HN 0.732 nan 8.370 nan 0.000 0.465 226 G N 2.672 111.487 108.800 0.025 0.000 2.583 226 G HA2 -0.404 3.556 3.960 0.000 0.000 0.292 226 G HA3 -0.404 3.556 3.960 0.000 0.000 0.292 226 G C 1.088 176.001 174.900 0.021 0.000 1.203 226 G CA 1.179 46.285 45.100 0.009 0.000 0.987 226 G HN 0.537 nan 8.290 nan 0.000 0.554 227 E N 0.300 120.510 120.200 0.018 0.000 2.149 227 E HA -0.134 4.216 4.350 0.000 0.000 0.215 227 E C 2.818 179.429 176.600 0.019 0.000 1.055 227 E CA 3.243 59.651 56.400 0.013 0.000 0.870 227 E CB -1.228 28.479 29.700 0.012 0.000 0.764 227 E HN 1.625 nan 8.360 nan 0.000 0.463 228 A N 0.661 123.503 122.820 0.036 0.000 2.139 228 A HA -0.113 4.207 4.320 0.000 0.000 0.221 228 A C 2.241 179.848 177.584 0.038 0.000 1.159 228 A CA 1.851 53.900 52.037 0.021 0.000 0.662 228 A CB -0.658 18.396 19.000 0.089 0.000 0.796 228 A HN 0.398 nan 8.150 nan 0.000 0.463 229 V N -4.860 115.106 119.914 0.086 0.000 3.528 229 V HA 0.563 4.683 4.120 0.000 0.000 0.294 229 V C 1.892 178.092 176.094 0.177 0.000 1.404 229 V CA 0.641 63.046 62.300 0.175 0.000 1.065 229 V CB -0.620 31.250 31.823 0.078 0.000 0.904 229 V HN 0.402 nan 8.190 nan 0.000 0.435 230 A N 2.508 125.369 122.820 0.069 0.000 1.908 230 A HA -0.189 4.131 4.320 0.000 0.000 0.218 230 A C 2.064 179.639 177.584 -0.014 0.000 1.181 230 A CA 2.121 54.169 52.037 0.019 0.000 0.627 230 A CB -0.517 18.477 19.000 -0.011 0.000 0.818 230 A HN 0.693 nan 8.150 nan 0.000 0.445 231 K N -1.053 119.299 120.400 -0.080 0.000 2.632 231 K HA -0.038 4.282 4.320 0.000 0.000 0.196 231 K C -0.083 176.246 176.600 -0.452 0.000 1.023 231 K CA 0.783 56.913 56.287 -0.262 0.000 1.098 231 K CB -0.528 31.751 32.500 -0.367 0.000 0.862 231 K HN 0.621 nan 8.250 nan 0.000 0.504 232 Y N -0.216 120.049 120.300 -0.057 0.000 2.448 232 Y HA 0.355 4.905 4.550 -0.000 0.000 0.257 232 Y C 0.959 176.834 175.900 -0.042 0.000 1.089 232 Y CA -0.761 57.310 58.100 -0.049 0.000 1.245 232 Y CB 0.572 39.004 38.460 -0.048 0.000 1.282 232 Y HN -0.124 nan 8.280 nan 0.000 0.529 233 I N 0.000 120.618 120.570 0.079 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.319 61.300 0.032 0.000 1.566 233 I CB 0.000 38.007 38.000 0.012 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494