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 2xzn_1_G DATA FIRST_RESID 9 DATA SEQUENCE TQPKLFGKWN YDEVKIQDPC FQNYIACTTT KSQVFVPHTA GRYQVKKFRK DATA SEQUENCE TQCPIVERLI GTLMFHGRNA GKKALCIKVV KNAFEIIHLV TGRNPLEVFV DATA SEQUENCE GAVQNAGPRE DSTRIGTAGV VRKQAVDVAP MRRVNLAIYF IIKGCRESAF DATA SEQUENCE KSMRSIAETL ADEIINAEKN NTQSSWAIRK KDEIEKVAKG NR 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.705 174.700 0.008 0.000 1.109 9 T CA 0.000 62.105 62.100 0.008 0.000 1.349 9 T CB 0.000 68.875 68.868 0.012 0.000 0.612 10 Q N 2.802 122.610 119.800 0.012 0.000 2.262 10 Q HA 0.381 4.721 4.340 -0.000 0.000 0.272 10 Q C -2.071 173.940 176.000 0.018 0.000 1.076 10 Q CA -1.300 54.507 55.803 0.008 0.000 0.905 10 Q CB 0.395 29.145 28.738 0.021 0.000 1.182 10 Q HN 0.527 nan 8.270 nan 0.000 0.390 11 P HA 0.101 nan 4.420 nan 0.000 0.273 11 P C -0.967 176.353 177.300 0.033 0.000 1.428 11 P CA -0.080 63.044 63.100 0.041 0.000 0.995 11 P CB 0.356 32.066 31.700 0.017 0.000 1.286 12 K N 1.973 122.430 120.400 0.095 0.000 2.276 12 K HA 0.152 4.472 4.320 -0.000 0.000 0.259 12 K C 0.440 177.084 176.600 0.073 0.000 1.001 12 K CA -0.721 55.634 56.287 0.112 0.000 0.927 12 K CB 0.295 32.818 32.500 0.039 0.000 0.969 12 K HN 0.304 nan 8.250 nan 0.000 0.490 13 L N 3.217 124.549 121.223 0.182 0.000 2.380 13 L HA 0.064 4.404 4.340 -0.000 0.000 0.273 13 L C -0.158 176.619 176.870 -0.154 0.000 1.138 13 L CA 0.457 55.300 54.840 0.005 0.000 0.832 13 L CB -0.477 41.493 42.059 -0.149 0.000 1.124 13 L HN 0.661 nan 8.230 nan 0.000 0.454 14 F N 3.992 123.659 119.950 -0.471 0.000 3.059 14 F HA -0.219 4.308 4.527 -0.000 0.000 0.290 14 F C 1.620 176.920 175.800 -0.832 0.000 0.786 14 F CA 1.358 59.014 58.000 -0.574 0.000 1.060 14 F CB -2.144 36.852 39.000 -0.007 0.000 1.327 14 F HN 0.889 nan 8.300 nan 0.000 0.409 15 G N -0.163 108.110 108.800 -0.878 0.000 2.225 15 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 15 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 15 G C 0.511 175.290 174.900 -0.203 0.000 0.988 15 G CA 0.409 45.324 45.100 -0.308 0.000 0.625 15 G HN 0.889 nan 8.290 nan 0.000 0.527 16 K N -1.968 118.202 120.400 -0.384 0.000 3.262 16 K HA 0.523 4.843 4.320 -0.000 0.000 0.166 16 K C -1.158 174.905 176.600 -0.894 0.000 1.091 16 K CA -1.039 54.895 56.287 -0.589 0.000 0.798 16 K CB 0.599 32.642 32.500 -0.761 0.000 0.953 16 K HN 0.233 nan 8.250 nan 0.000 0.588 17 W N 2.090 123.325 121.300 -0.108 0.000 2.605 17 W HA 0.176 4.836 4.660 -0.000 0.000 0.290 17 W C -0.907 175.576 176.519 -0.060 0.000 1.069 17 W CA -1.145 56.114 57.345 -0.145 0.000 1.066 17 W CB 0.476 29.757 29.460 -0.299 0.000 0.859 17 W HN 0.329 nan 8.180 nan 0.000 0.280 18 N N 1.848 120.657 118.700 0.182 0.000 2.412 18 N HA -0.082 4.658 4.740 -0.000 0.000 0.258 18 N C 0.674 176.305 175.510 0.202 0.000 1.236 18 N CA 0.911 54.071 53.050 0.183 0.000 0.882 18 N CB 0.789 39.345 38.487 0.116 0.000 1.066 18 N HN 0.251 nan 8.380 nan 0.000 0.465 19 Y N 1.424 121.733 120.300 0.014 0.000 2.286 19 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 19 Y C 1.592 177.498 175.900 0.010 0.000 1.124 19 Y CA 0.796 58.896 58.100 0.000 0.000 1.178 19 Y CB 0.094 38.553 38.460 -0.000 0.000 1.010 19 Y HN 0.564 nan 8.280 nan 0.000 0.536 20 D N 0.077 120.586 120.400 0.182 0.000 2.392 20 D HA -0.126 4.514 4.640 -0.000 0.000 0.228 20 D C 1.281 177.625 176.300 0.073 0.000 1.003 20 D CA 0.573 54.637 54.000 0.106 0.000 0.917 20 D CB 0.005 40.855 40.800 0.084 0.000 0.890 20 D HN 0.412 nan 8.370 nan 0.000 0.532 21 E N 0.160 120.402 120.200 0.069 0.000 2.511 21 E HA -0.007 4.343 4.350 -0.000 0.000 0.196 21 E C -0.044 176.570 176.600 0.024 0.000 1.066 21 E CA 0.164 56.593 56.400 0.048 0.000 0.871 21 E CB 0.434 30.168 29.700 0.056 0.000 0.863 21 E HN -0.040 nan 8.360 nan 0.000 0.520 22 V N 0.142 120.067 119.914 0.018 0.000 3.102 22 V HA 0.514 4.634 4.120 -0.000 0.000 0.312 22 V C -0.738 175.365 176.094 0.014 0.000 1.135 22 V CA -1.125 61.176 62.300 0.001 0.000 1.022 22 V CB 2.225 34.031 31.823 -0.028 0.000 1.056 22 V HN 0.131 nan 8.190 nan 0.000 0.436 23 K N 0.988 121.390 120.400 0.003 0.000 2.551 23 K HA 0.691 5.011 4.320 -0.000 0.000 0.269 23 K C -1.711 174.887 176.600 -0.003 0.000 0.949 23 K CA -0.866 55.428 56.287 0.012 0.000 0.849 23 K CB 2.340 34.848 32.500 0.014 0.000 1.411 23 K HN 0.527 nan 8.250 nan 0.000 0.432 24 I N 2.677 123.254 120.570 0.011 0.000 2.287 24 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 24 I C 0.951 177.070 176.117 0.003 0.000 1.069 24 I CA -0.634 60.667 61.300 0.001 0.000 1.237 24 I CB 1.000 39.029 38.000 0.049 0.000 1.418 24 I HN 0.666 nan 8.210 nan 0.000 0.481 25 Q N 2.725 122.511 119.800 -0.024 0.000 2.046 25 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 25 Q C 0.892 176.889 176.000 -0.005 0.000 0.975 25 Q CA 1.091 56.884 55.803 -0.016 0.000 0.836 25 Q CB 0.063 28.782 28.738 -0.032 0.000 0.896 25 Q HN 0.706 nan 8.270 nan 0.000 0.428 26 D N 0.609 120.997 120.400 -0.019 0.000 2.382 26 D HA -0.024 4.616 4.640 -0.000 0.000 0.245 26 D C -1.680 174.664 176.300 0.074 0.000 1.120 26 D CA -1.508 52.502 54.000 0.016 0.000 0.890 26 D CB 1.416 42.211 40.800 -0.007 0.000 1.201 26 D HN -0.033 nan 8.370 nan 0.000 0.433 27 P HA -0.058 nan 4.420 nan 0.000 0.224 27 P C 1.804 179.170 177.300 0.110 0.000 1.157 27 P CA 0.110 63.260 63.100 0.083 0.000 0.799 27 P CB 0.046 31.778 31.700 0.054 0.000 0.809 28 C N 0.012 119.387 119.300 0.125 0.000 2.359 28 C HA -0.192 4.268 4.460 -0.000 0.000 0.279 28 C C 2.481 177.505 174.990 0.056 0.000 1.191 28 C CA 1.122 60.180 59.018 0.067 0.000 1.764 28 C CB -2.091 25.738 27.740 0.148 0.000 2.026 28 C HN 0.104 nan 8.230 nan 0.000 0.442 29 F N 0.935 120.863 119.950 -0.036 0.000 2.546 29 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 29 F C 2.386 178.250 175.800 0.107 0.000 1.120 29 F CA 1.273 59.288 58.000 0.024 0.000 1.456 29 F CB -1.059 37.935 39.000 -0.009 0.000 1.088 29 F HN 0.451 nan 8.300 nan 0.000 0.572 30 Q N 0.457 120.413 119.800 0.260 0.000 2.156 30 Q HA -0.247 4.093 4.340 -0.000 0.000 0.211 30 Q C 1.531 177.641 176.000 0.184 0.000 0.995 30 Q CA 1.954 57.870 55.803 0.187 0.000 0.877 30 Q CB -0.112 28.706 28.738 0.135 0.000 0.920 30 Q HN 0.472 nan 8.270 nan 0.000 0.416 31 N N -1.448 117.396 118.700 0.240 0.000 2.282 31 N HA -0.031 4.709 4.740 -0.000 0.000 0.185 31 N C -0.133 175.435 175.510 0.096 0.000 1.099 31 N CA 0.355 53.495 53.050 0.152 0.000 0.878 31 N CB 0.479 39.032 38.487 0.110 0.000 0.993 31 N HN 0.245 nan 8.380 nan 0.000 0.481 32 Y N 0.852 121.174 120.300 0.037 0.000 2.811 32 Y HA 0.442 4.992 4.550 -0.000 0.000 0.330 32 Y C 0.041 175.955 175.900 0.024 0.000 1.081 32 Y CA -0.430 57.668 58.100 -0.003 0.000 1.408 32 Y CB 0.020 38.403 38.460 -0.129 0.000 1.235 32 Y HN -0.093 nan 8.280 nan 0.000 0.529 33 I N -2.067 118.605 120.570 0.169 0.000 3.229 33 I HA 0.542 4.712 4.170 -0.000 0.000 0.313 33 I C 0.375 176.560 176.117 0.113 0.000 1.317 33 I CA -0.567 60.821 61.300 0.145 0.000 0.940 33 I CB 1.596 39.707 38.000 0.185 0.000 1.315 33 I HN -0.111 nan 8.210 nan 0.000 0.484 34 A N 0.682 123.568 122.820 0.110 0.000 2.127 34 A HA 0.079 4.399 4.320 -0.000 0.000 0.204 34 A C 1.982 179.653 177.584 0.146 0.000 1.243 34 A CA 0.883 52.993 52.037 0.121 0.000 0.887 34 A CB -0.889 18.186 19.000 0.124 0.000 0.933 34 A HN 0.850 nan 8.150 nan 0.000 0.479 35 C N 0.627 120.004 119.300 0.128 0.000 2.382 35 C HA -0.230 4.230 4.460 -0.000 0.000 0.274 35 C C 2.849 177.946 174.990 0.179 0.000 1.180 35 C CA 2.504 61.610 59.018 0.147 0.000 1.799 35 C CB -1.467 26.305 27.740 0.054 0.000 2.094 35 C HN 0.639 nan 8.230 nan 0.000 0.468 36 T N -0.363 114.265 114.554 0.124 0.000 2.849 36 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 36 T C 0.953 175.707 174.700 0.090 0.000 1.066 36 T CA 1.471 63.632 62.100 0.101 0.000 1.130 36 T CB -0.499 68.420 68.868 0.085 0.000 0.864 36 T HN 0.685 nan 8.240 nan 0.000 0.481 37 T N 1.800 116.410 114.554 0.093 0.000 2.899 37 T HA 0.226 4.576 4.350 -0.000 0.000 0.284 37 T C 1.476 176.200 174.700 0.039 0.000 1.004 37 T CA -0.402 61.736 62.100 0.064 0.000 1.043 37 T CB 1.431 70.338 68.868 0.064 0.000 1.013 37 T HN 0.101 nan 8.240 nan 0.000 0.518 38 T N 1.901 116.465 114.554 0.018 0.000 2.857 38 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 38 T C 1.879 176.565 174.700 -0.024 0.000 1.048 38 T CA 0.989 63.083 62.100 -0.010 0.000 1.139 38 T CB -0.031 68.834 68.868 -0.004 0.000 0.874 38 T HN 0.507 nan 8.240 nan 0.000 0.455 39 K N 1.289 121.691 120.400 0.003 0.000 2.217 39 K HA 0.057 4.377 4.320 -0.000 0.000 0.202 39 K C 2.620 179.232 176.600 0.019 0.000 1.051 39 K CA 0.932 57.225 56.287 0.010 0.000 0.952 39 K CB -0.178 32.337 32.500 0.025 0.000 0.736 39 K HN 0.192 nan 8.250 nan 0.000 0.453 40 S N 1.438 117.160 115.700 0.036 0.000 2.406 40 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 40 S C 0.765 175.357 174.600 -0.013 0.000 1.020 40 S CA 0.534 58.785 58.200 0.085 0.000 0.965 40 S CB -0.034 63.258 63.200 0.154 0.000 0.798 40 S HN 0.199 nan 8.310 nan 0.000 0.488 41 Q N 2.668 122.304 119.800 -0.273 0.000 2.546 41 Q HA 0.121 4.461 4.340 -0.000 0.000 0.237 41 Q C -0.487 175.190 176.000 -0.538 0.000 1.333 41 Q CA 0.148 55.403 55.803 -0.914 0.000 0.877 41 Q CB -0.591 27.779 28.738 -0.615 0.000 1.629 41 Q HN 0.285 nan 8.270 nan 0.000 0.549 42 V N 1.599 121.320 119.914 -0.322 0.000 2.769 42 V HA 0.234 4.354 4.120 -0.000 0.000 0.312 42 V C 0.770 176.941 176.094 0.127 0.000 1.058 42 V CA -0.750 61.554 62.300 0.007 0.000 0.952 42 V CB 1.252 33.154 31.823 0.132 0.000 1.019 42 V HN 0.580 nan 8.190 nan 0.000 0.445 43 F N 2.541 122.529 119.950 0.064 0.000 2.149 43 F HA 0.133 4.660 4.527 -0.000 0.000 0.294 43 F C 0.772 176.705 175.800 0.221 0.000 1.095 43 F CA 1.106 59.185 58.000 0.132 0.000 1.276 43 F CB 0.512 39.576 39.000 0.105 0.000 1.023 43 F HN 0.284 nan 8.300 nan 0.000 0.480 44 V N 1.534 121.736 119.914 0.481 0.000 2.581 44 V HA 0.294 4.414 4.120 -0.000 0.000 0.303 44 V C -1.729 174.559 176.094 0.323 0.000 1.041 44 V CA -1.466 61.101 62.300 0.444 0.000 0.907 44 V CB 1.129 33.212 31.823 0.434 0.000 0.994 44 V HN 0.033 nan 8.190 nan 0.000 0.442 45 P HA -0.010 nan 4.420 nan 0.000 0.253 45 P C 0.093 177.537 177.300 0.241 0.000 1.281 45 P CA 0.502 63.743 63.100 0.236 0.000 0.792 45 P CB 0.042 31.883 31.700 0.236 0.000 1.193 46 H N 0.499 119.684 119.070 0.192 0.000 2.541 46 H HA 0.328 4.884 4.556 -0.000 0.000 0.316 46 H C -0.058 175.366 175.328 0.161 0.000 1.043 46 H CA 0.155 56.302 56.048 0.165 0.000 1.232 46 H CB 1.090 30.941 29.762 0.149 0.000 1.406 46 H HN -0.192 nan 8.280 nan 0.000 0.469 47 T N 2.840 117.377 114.554 -0.029 0.000 2.986 47 T HA 0.153 4.503 4.350 -0.000 0.000 0.264 47 T C 1.125 175.829 174.700 0.005 0.000 0.964 47 T CA 0.359 62.509 62.100 0.083 0.000 0.895 47 T CB 0.296 69.267 68.868 0.173 0.000 1.163 47 T HN 0.713 nan 8.240 nan 0.000 0.517 48 A N 1.443 124.158 122.820 -0.175 0.000 2.744 48 A HA -0.052 4.268 4.320 -0.000 0.000 0.300 48 A C 1.150 178.726 177.584 -0.013 0.000 1.512 48 A CA 0.853 52.842 52.037 -0.079 0.000 0.851 48 A CB -2.184 16.840 19.000 0.041 0.000 0.987 48 A HN 0.757 nan 8.150 nan 0.000 0.507 49 G N -1.390 107.413 108.800 0.006 0.000 2.680 49 G HA2 0.270 4.230 3.960 -0.000 0.000 0.274 49 G HA3 0.270 4.230 3.960 -0.000 0.000 0.274 49 G C 0.542 175.293 174.900 -0.249 0.000 1.292 49 G CA 0.180 45.109 45.100 -0.285 0.000 1.007 49 G HN 0.798 nan 8.290 nan 0.000 0.578 50 R N -0.570 119.676 120.500 -0.424 0.000 2.700 50 R HA 0.260 4.600 4.340 -0.000 0.000 0.377 50 R C -0.392 175.821 176.300 -0.146 0.000 1.130 50 R CA -0.430 55.557 56.100 -0.189 0.000 1.055 50 R CB -0.145 30.072 30.300 -0.139 0.000 1.387 50 R HN 0.532 nan 8.270 nan 0.000 0.580 51 Y N 0.057 120.355 120.300 -0.004 0.000 2.142 51 Y HA -0.054 4.496 4.550 -0.000 0.000 0.367 51 Y C 1.334 177.228 175.900 -0.009 0.000 1.278 51 Y CA -0.060 58.036 58.100 -0.006 0.000 1.724 51 Y CB 0.192 38.646 38.460 -0.010 0.000 1.476 51 Y HN 0.177 nan 8.280 nan 0.000 0.685 52 Q N -1.669 118.232 119.800 0.169 0.000 2.481 52 Q HA -0.192 4.148 4.340 -0.000 0.000 0.258 52 Q C -0.372 175.660 176.000 0.053 0.000 0.961 52 Q CA 1.004 56.854 55.803 0.078 0.000 1.121 52 Q CB -1.549 27.233 28.738 0.074 0.000 1.503 52 Q HN 0.604 nan 8.270 nan 0.000 0.544 53 V N -0.941 119.003 119.914 0.050 0.000 2.602 53 V HA 0.123 4.243 4.120 -0.000 0.000 0.235 53 V C 1.471 177.584 176.094 0.031 0.000 1.087 53 V CA 1.304 63.622 62.300 0.030 0.000 1.117 53 V CB -0.100 31.731 31.823 0.014 0.000 0.820 53 V HN 0.373 nan 8.190 nan 0.000 0.490 54 K N 1.752 122.175 120.400 0.040 0.000 2.525 54 K HA 0.093 4.413 4.320 -0.000 0.000 0.262 54 K C 0.277 176.919 176.600 0.069 0.000 1.049 54 K CA -0.318 55.998 56.287 0.049 0.000 0.961 54 K CB 0.295 32.828 32.500 0.054 0.000 1.258 54 K HN 0.357 nan 8.250 nan 0.000 0.501 55 K N 0.828 121.291 120.400 0.106 0.000 3.016 55 K HA 0.229 4.549 4.320 -0.000 0.000 0.226 55 K C -0.664 176.118 176.600 0.305 0.000 1.245 55 K CA -0.236 56.136 56.287 0.140 0.000 1.174 55 K CB -0.009 32.573 32.500 0.137 0.000 1.572 55 K HN 0.492 nan 8.250 nan 0.000 0.462 56 F N -0.668 119.269 119.950 -0.020 0.000 3.519 56 F HA 0.046 4.573 4.527 -0.000 0.000 0.354 56 F C 1.181 176.960 175.800 -0.034 0.000 1.154 56 F CA -0.342 57.631 58.000 -0.045 0.000 0.636 56 F CB 0.138 39.097 39.000 -0.069 0.000 1.957 56 F HN 0.080 nan 8.300 nan 0.000 0.432 57 R N 1.147 121.720 120.500 0.121 0.000 2.083 57 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 57 R C 1.813 178.195 176.300 0.138 0.000 1.137 57 R CA 1.637 57.809 56.100 0.121 0.000 0.951 57 R CB -0.377 29.988 30.300 0.109 0.000 0.851 57 R HN 0.353 nan 8.270 nan 0.000 0.434 58 K N -0.259 120.180 120.400 0.066 0.000 2.227 58 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 58 K C 1.946 178.532 176.600 -0.023 0.000 1.045 58 K CA 2.296 58.580 56.287 -0.006 0.000 0.931 58 K CB -0.323 32.112 32.500 -0.110 0.000 0.721 58 K HN 0.284 nan 8.250 nan 0.000 0.469 59 T N 1.795 116.339 114.554 -0.017 0.000 2.544 59 T HA -0.198 4.152 4.350 -0.000 0.000 0.264 59 T C 1.391 176.118 174.700 0.044 0.000 1.096 59 T CA 1.477 63.564 62.100 -0.021 0.000 1.181 59 T CB -0.324 68.529 68.868 -0.024 0.000 0.864 59 T HN 0.296 nan 8.240 nan 0.000 0.415 60 Q N 0.410 120.279 119.800 0.116 0.000 2.656 60 Q HA 0.013 4.353 4.340 -0.000 0.000 0.221 60 Q C 0.819 176.990 176.000 0.286 0.000 0.974 60 Q CA 0.152 56.061 55.803 0.176 0.000 0.959 60 Q CB -1.725 27.115 28.738 0.171 0.000 0.989 60 Q HN 0.512 nan 8.270 nan 0.000 0.579 61 C N 3.678 123.047 119.300 0.114 0.000 2.325 61 C HA 0.298 4.758 4.460 -0.000 0.000 0.347 61 C C -2.017 172.952 174.990 -0.035 0.000 1.263 61 C CA -2.107 56.815 59.018 -0.161 0.000 1.806 61 C CB 0.297 27.593 27.740 -0.740 0.000 2.405 61 C HN 0.210 nan 8.230 nan 0.000 0.537 62 P HA -0.004 nan 4.420 nan 0.000 0.252 62 P C 1.239 178.582 177.300 0.071 0.000 1.183 62 P CA 0.823 63.987 63.100 0.107 0.000 0.973 62 P CB -0.106 31.686 31.700 0.153 0.000 0.990 63 I N 2.758 123.390 120.570 0.102 0.000 2.317 63 I HA -0.395 3.775 4.170 -0.000 0.000 0.244 63 I C 2.123 178.363 176.117 0.205 0.000 0.986 63 I CA 1.749 63.151 61.300 0.171 0.000 1.286 63 I CB -1.132 37.016 38.000 0.248 0.000 0.983 63 I HN 0.129 nan 8.210 nan 0.000 0.422 64 V N 0.263 120.251 119.914 0.124 0.000 2.548 64 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 64 V C 2.491 178.592 176.094 0.012 0.000 1.055 64 V CA 2.016 64.320 62.300 0.007 0.000 1.065 64 V CB -0.629 31.170 31.823 -0.041 0.000 0.681 64 V HN 0.475 nan 8.190 nan 0.000 0.462 65 E N 0.743 120.955 120.200 0.019 0.000 2.085 65 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 65 E C 2.370 178.945 176.600 -0.042 0.000 0.994 65 E CA 1.416 57.812 56.400 -0.006 0.000 0.801 65 E CB -0.142 29.526 29.700 -0.054 0.000 0.743 65 E HN 0.343 nan 8.360 nan 0.000 0.453 66 R N -0.082 120.385 120.500 -0.055 0.000 2.081 66 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 66 R C 2.413 178.718 176.300 0.008 0.000 1.131 66 R CA 1.170 57.241 56.100 -0.049 0.000 0.960 66 R CB -0.884 29.402 30.300 -0.024 0.000 0.856 66 R HN 0.310 nan 8.270 nan 0.000 0.436 67 L N 1.208 122.455 121.223 0.039 0.000 2.017 67 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 67 L C 2.180 179.052 176.870 0.003 0.000 1.073 67 L CA 1.543 56.394 54.840 0.018 0.000 0.745 67 L CB -0.439 41.519 42.059 -0.168 0.000 0.894 67 L HN 0.059 nan 8.230 nan 0.000 0.432 68 I N -0.722 119.853 120.570 0.008 0.000 2.179 68 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 68 I C 2.508 178.667 176.117 0.070 0.000 1.088 68 I CA 1.278 62.605 61.300 0.046 0.000 1.357 68 I CB -1.404 36.645 38.000 0.080 0.000 1.051 68 I HN 0.416 nan 8.210 nan 0.000 0.409 69 G N 0.965 109.798 108.800 0.054 0.000 2.545 69 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 69 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 69 G C 1.591 176.574 174.900 0.138 0.000 1.218 69 G CA 1.620 46.772 45.100 0.086 0.000 0.787 69 G HN 0.331 nan 8.290 nan 0.000 0.571 70 T N 1.103 115.679 114.554 0.037 0.000 2.897 70 T HA -0.129 4.221 4.350 -0.000 0.000 0.271 70 T C 2.105 176.867 174.700 0.103 0.000 1.084 70 T CA 1.156 63.237 62.100 -0.031 0.000 1.123 70 T CB -0.119 68.715 68.868 -0.056 0.000 0.865 70 T HN 0.146 nan 8.240 nan 0.000 0.496 71 L N 1.532 122.831 121.223 0.127 0.000 2.131 71 L HA 0.289 4.629 4.340 -0.000 0.000 0.206 71 L C 1.732 178.704 176.870 0.170 0.000 1.087 71 L CA 1.349 56.270 54.840 0.135 0.000 0.767 71 L CB -0.672 41.435 42.059 0.080 0.000 0.917 71 L HN 0.400 nan 8.230 nan 0.000 0.441 72 M N -3.006 116.700 119.600 0.178 0.000 2.866 72 M HA 0.140 4.620 4.480 -0.000 0.000 0.231 72 M C 0.261 176.626 176.300 0.109 0.000 1.302 72 M CA 0.427 55.803 55.300 0.127 0.000 1.083 72 M CB -0.551 32.101 32.600 0.085 0.000 1.499 72 M HN 0.029 nan 8.290 nan 0.000 0.451 73 F N -0.026 119.939 119.950 0.024 0.000 2.765 73 F HA 0.266 4.793 4.527 -0.000 0.000 0.302 73 F C 0.815 176.593 175.800 -0.037 0.000 1.111 73 F CA -0.041 57.946 58.000 -0.022 0.000 1.359 73 F CB 0.123 39.075 39.000 -0.079 0.000 1.097 73 F HN 0.362 nan 8.300 nan 0.000 0.577 74 H N -0.064 119.050 119.070 0.074 0.000 2.604 74 H HA 0.280 4.836 4.556 -0.000 0.000 0.306 74 H C 1.205 176.520 175.328 -0.021 0.000 1.075 74 H CA 0.216 56.299 56.048 0.058 0.000 1.357 74 H CB 0.795 30.623 29.762 0.111 0.000 1.426 74 H HN 0.362 nan 8.280 nan 0.000 0.470 75 G N 5.181 114.076 108.800 0.158 0.000 3.754 75 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.594 75 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.594 75 G C 1.586 176.503 174.900 0.027 0.000 0.877 75 G CA 0.954 46.090 45.100 0.059 0.000 0.725 75 G HN 0.670 nan 8.290 nan 0.000 1.358 76 R N 0.450 120.973 120.500 0.037 0.000 2.168 76 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 76 R C 2.277 178.584 176.300 0.012 0.000 1.123 76 R CA 1.908 58.018 56.100 0.016 0.000 0.928 76 R CB -1.655 28.656 30.300 0.017 0.000 0.873 76 R HN 0.644 nan 8.270 nan 0.000 0.434 77 N N 1.039 119.753 118.700 0.023 0.000 2.091 77 N HA -0.148 4.592 4.740 -0.000 0.000 0.193 77 N C 1.119 176.641 175.510 0.019 0.000 1.021 77 N CA 1.556 54.616 53.050 0.017 0.000 0.862 77 N CB -0.218 38.285 38.487 0.026 0.000 1.018 77 N HN 0.332 nan 8.380 nan 0.000 0.429 78 A N -1.185 121.649 122.820 0.022 0.000 2.326 78 A HA 0.630 4.950 4.320 -0.000 0.000 0.303 78 A C 1.164 178.723 177.584 -0.042 0.000 1.164 78 A CA 0.230 52.266 52.037 -0.002 0.000 0.929 78 A CB 0.791 19.794 19.000 0.004 0.000 1.363 78 A HN 0.375 nan 8.150 nan 0.000 0.498 79 G N -1.127 107.642 108.800 -0.052 0.000 2.175 79 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.182 79 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.182 79 G C -0.133 174.762 174.900 -0.007 0.000 1.003 79 G CA 0.193 45.258 45.100 -0.059 0.000 0.666 79 G HN 1.161 nan 8.290 nan 0.000 0.506 80 K N 0.583 120.993 120.400 0.016 0.000 2.579 80 K HA 0.542 4.862 4.320 -0.000 0.000 0.225 80 K C 0.824 177.462 176.600 0.064 0.000 0.992 80 K CA -0.520 55.790 56.287 0.039 0.000 1.018 80 K CB 2.026 34.542 32.500 0.028 0.000 1.249 80 K HN 0.123 nan 8.250 nan 0.000 0.489 81 K N 2.260 122.717 120.400 0.095 0.000 2.113 81 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 81 K C 1.733 178.415 176.600 0.136 0.000 1.047 81 K CA 1.870 58.238 56.287 0.134 0.000 0.928 81 K CB -0.234 32.383 32.500 0.194 0.000 0.716 81 K HN 0.667 nan 8.250 nan 0.000 0.446 82 A N 1.965 124.851 122.820 0.110 0.000 1.883 82 A HA -0.295 4.025 4.320 -0.000 0.000 0.222 82 A C 2.166 179.785 177.584 0.059 0.000 1.339 82 A CA 2.270 54.346 52.037 0.065 0.000 0.692 82 A CB -1.189 17.830 19.000 0.031 0.000 0.845 82 A HN 0.547 nan 8.150 nan 0.000 0.467 83 L N -0.863 120.388 121.223 0.047 0.000 1.989 83 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 83 L C 2.573 179.470 176.870 0.046 0.000 1.071 83 L CA 2.405 57.267 54.840 0.036 0.000 0.749 83 L CB -0.676 41.400 42.059 0.027 0.000 0.890 83 L HN 0.515 nan 8.230 nan 0.000 0.431 84 C N 0.402 119.739 119.300 0.062 0.000 2.398 84 C HA -0.224 4.236 4.460 -0.000 0.000 0.279 84 C C 2.666 177.706 174.990 0.083 0.000 1.250 84 C CA 1.149 60.208 59.018 0.069 0.000 1.786 84 C CB -1.098 26.691 27.740 0.082 0.000 2.018 84 C HN 0.615 nan 8.230 nan 0.000 0.494 85 I N 0.387 121.023 120.570 0.111 0.000 2.335 85 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 85 I C 2.419 178.587 176.117 0.086 0.000 1.129 85 I CA 1.518 62.910 61.300 0.154 0.000 1.402 85 I CB -0.472 37.638 38.000 0.184 0.000 1.069 85 I HN 0.479 nan 8.210 nan 0.000 0.424 86 K N 0.669 121.086 120.400 0.027 0.000 1.973 86 K HA -0.100 4.220 4.320 -0.000 0.000 0.210 86 K C 2.043 178.635 176.600 -0.012 0.000 1.045 86 K CA 1.347 57.618 56.287 -0.026 0.000 0.937 86 K CB -0.531 31.959 32.500 -0.016 0.000 0.721 86 K HN 0.065 nan 8.250 nan 0.000 0.438 87 V N 1.694 121.611 119.914 0.006 0.000 2.428 87 V HA -0.246 3.874 4.120 -0.000 0.000 0.255 87 V C 2.277 178.361 176.094 -0.018 0.000 1.080 87 V CA 1.650 63.950 62.300 -0.001 0.000 1.083 87 V CB -0.606 31.221 31.823 0.008 0.000 0.665 87 V HN 0.138 nan 8.190 nan 0.000 0.461 88 V N -0.573 119.346 119.914 0.007 0.000 2.591 88 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 88 V C 2.364 178.546 176.094 0.147 0.000 1.053 88 V CA 2.006 64.295 62.300 -0.018 0.000 1.068 88 V CB -0.422 31.430 31.823 0.049 0.000 0.689 88 V HN 0.576 nan 8.190 nan 0.000 0.462 89 K N 0.536 121.030 120.400 0.156 0.000 2.031 89 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 89 K C 2.019 178.723 176.600 0.175 0.000 1.049 89 K CA 1.604 57.937 56.287 0.075 0.000 0.939 89 K CB -0.149 31.903 32.500 -0.746 0.000 0.717 89 K HN 0.450 nan 8.250 nan 0.000 0.438 90 N N 1.227 119.959 118.700 0.054 0.000 2.069 90 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 90 N C 1.835 177.402 175.510 0.095 0.000 1.031 90 N CA 1.503 54.599 53.050 0.076 0.000 0.852 90 N CB -0.520 37.983 38.487 0.027 0.000 1.018 90 N HN 0.302 nan 8.380 nan 0.000 0.423 91 A N 0.760 123.589 122.820 0.016 0.000 1.978 91 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 91 A C 1.956 179.502 177.584 -0.063 0.000 1.170 91 A CA 1.078 53.073 52.037 -0.070 0.000 0.636 91 A CB -0.764 18.115 19.000 -0.202 0.000 0.810 91 A HN 0.147 nan 8.150 nan 0.000 0.448 92 F N 0.370 120.327 119.950 0.012 0.000 2.206 92 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 92 F C 2.466 178.301 175.800 0.058 0.000 1.090 92 F CA 1.208 59.119 58.000 -0.149 0.000 1.323 92 F CB -0.221 38.533 39.000 -0.410 0.000 1.028 92 F HN 0.255 nan 8.300 nan 0.000 0.492 93 E N 0.242 120.750 120.200 0.514 0.000 2.031 93 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 93 E C 2.543 179.365 176.600 0.371 0.000 0.994 93 E CA 1.313 58.037 56.400 0.541 0.000 0.800 93 E CB -0.652 29.259 29.700 0.352 0.000 0.752 93 E HN 0.386 nan 8.360 nan 0.000 0.447 94 I N 1.042 121.750 120.570 0.229 0.000 2.286 94 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 94 I C 2.581 178.777 176.117 0.132 0.000 1.115 94 I CA 0.767 62.156 61.300 0.147 0.000 1.392 94 I CB -0.109 37.941 38.000 0.083 0.000 1.065 94 I HN 0.064 nan 8.210 nan 0.000 0.418 95 I N -0.026 120.625 120.570 0.135 0.000 2.439 95 I HA -0.339 3.831 4.170 -0.000 0.000 0.251 95 I C 2.555 178.758 176.117 0.144 0.000 1.139 95 I CA 1.342 62.704 61.300 0.103 0.000 1.438 95 I CB -0.126 37.921 38.000 0.079 0.000 1.085 95 I HN 0.300 nan 8.210 nan 0.000 0.427 96 H N 1.037 120.204 119.070 0.162 0.000 2.326 96 H HA -0.097 4.459 4.556 -0.000 0.000 0.301 96 H C 1.993 177.414 175.328 0.155 0.000 1.081 96 H CA 1.673 57.844 56.048 0.205 0.000 1.334 96 H CB -0.183 29.815 29.762 0.393 0.000 1.385 96 H HN 0.224 nan 8.280 nan 0.000 0.504 97 L N 0.154 121.448 121.223 0.119 0.000 2.551 97 L HA -0.101 4.239 4.340 -0.000 0.000 0.230 97 L C 1.579 178.433 176.870 -0.027 0.000 1.163 97 L CA 0.514 55.374 54.840 0.033 0.000 0.826 97 L CB -0.150 41.980 42.059 0.118 0.000 0.943 97 L HN 0.305 nan 8.230 nan 0.000 0.452 98 V N -1.998 117.900 119.914 -0.025 0.000 2.908 98 V HA -0.013 4.107 4.120 -0.000 0.000 0.240 98 V C 1.694 177.763 176.094 -0.042 0.000 1.117 98 V CA 1.222 63.510 62.300 -0.020 0.000 1.133 98 V CB 0.690 32.517 31.823 0.006 0.000 0.857 98 V HN 0.278 nan 8.190 nan 0.000 0.478 99 T N -0.250 114.271 114.554 -0.055 0.000 3.091 99 T HA 0.280 4.630 4.350 -0.000 0.000 0.277 99 T C 1.417 176.064 174.700 -0.089 0.000 0.996 99 T CA 0.496 62.568 62.100 -0.047 0.000 0.897 99 T CB 0.536 69.399 68.868 -0.010 0.000 1.109 99 T HN 0.575 nan 8.240 nan 0.000 0.534 100 G N 2.857 111.507 108.800 -0.250 0.000 2.393 100 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.304 100 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.304 100 G C 0.333 175.205 174.900 -0.047 0.000 0.977 100 G CA 0.655 45.453 45.100 -0.503 0.000 0.803 100 G HN 0.445 nan 8.290 nan 0.000 0.511 101 R N -0.536 120.006 120.500 0.070 0.000 2.549 101 R HA 0.215 4.555 4.340 -0.000 0.000 0.267 101 R C 0.426 176.862 176.300 0.226 0.000 1.045 101 R CA -0.898 55.285 56.100 0.138 0.000 1.115 101 R CB 0.306 30.645 30.300 0.064 0.000 1.121 101 R HN 0.148 nan 8.270 nan 0.000 0.543 102 N N 4.005 122.799 118.700 0.157 0.000 2.399 102 N HA -0.025 4.715 4.740 -0.000 0.000 0.284 102 N C -1.610 173.839 175.510 -0.103 0.000 1.283 102 N CA -0.918 52.184 53.050 0.086 0.000 0.972 102 N CB 0.683 39.207 38.487 0.061 0.000 1.328 102 N HN 0.333 nan 8.380 nan 0.000 0.486 103 P HA -0.188 nan 4.420 nan 0.000 0.224 103 P C 1.198 178.447 177.300 -0.085 0.000 1.138 103 P CA 0.994 63.995 63.100 -0.165 0.000 0.780 103 P CB 0.359 31.913 31.700 -0.243 0.000 0.755 104 L N -0.444 120.590 121.223 -0.314 0.000 2.249 104 L HA 0.044 4.384 4.340 -0.000 0.000 0.207 104 L C 2.510 179.358 176.870 -0.037 0.000 1.090 104 L CA 0.836 55.569 54.840 -0.178 0.000 0.802 104 L CB -0.794 41.031 42.059 -0.391 0.000 0.947 104 L HN -0.004 nan 8.230 nan 0.000 0.453 105 E N 0.316 120.475 120.200 -0.067 0.000 2.512 105 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 105 E C 1.198 177.788 176.600 -0.017 0.000 1.083 105 E CA 0.165 56.541 56.400 -0.040 0.000 0.873 105 E CB 0.393 30.077 29.700 -0.027 0.000 0.897 105 E HN 0.296 nan 8.360 nan 0.000 0.514 106 V N -0.194 119.735 119.914 0.026 0.000 3.001 106 V HA -0.061 4.059 4.120 -0.000 0.000 0.228 106 V C 1.584 177.719 176.094 0.068 0.000 1.204 106 V CA 0.439 62.766 62.300 0.045 0.000 1.247 106 V CB -0.749 31.121 31.823 0.080 0.000 1.093 106 V HN 0.301 nan 8.190 nan 0.000 0.504 107 F N 1.641 121.600 119.950 0.015 0.000 2.120 107 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 107 F C 2.116 177.909 175.800 -0.011 0.000 1.095 107 F CA 1.918 59.927 58.000 0.014 0.000 1.249 107 F CB -0.570 38.493 39.000 0.105 0.000 0.995 107 F HN -0.061 nan 8.300 nan 0.000 0.480 108 V N 0.712 120.493 119.914 -0.222 0.000 2.255 108 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 108 V C 2.808 178.718 176.094 -0.306 0.000 1.051 108 V CA 2.162 64.272 62.300 -0.318 0.000 1.018 108 V CB -1.655 30.081 31.823 -0.146 0.000 0.641 108 V HN 0.559 nan 8.190 nan 0.000 0.445 109 G N -0.598 108.080 108.800 -0.202 0.000 2.491 109 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 109 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 109 G C 1.809 176.582 174.900 -0.211 0.000 1.180 109 G CA 1.283 46.265 45.100 -0.196 0.000 0.774 109 G HN 0.650 nan 8.290 nan 0.000 0.562 110 A N -0.013 122.702 122.820 -0.175 0.000 1.927 110 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 110 A C 2.637 180.111 177.584 -0.185 0.000 1.185 110 A CA 2.171 54.125 52.037 -0.139 0.000 0.639 110 A CB -0.849 18.107 19.000 -0.072 0.000 0.820 110 A HN 0.331 nan 8.150 nan 0.000 0.451 111 V N -0.059 119.657 119.914 -0.330 0.000 2.332 111 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 111 V C 2.673 178.691 176.094 -0.128 0.000 1.055 111 V CA 2.383 64.524 62.300 -0.265 0.000 1.038 111 V CB -0.822 30.757 31.823 -0.407 0.000 0.651 111 V HN 0.685 nan 8.190 nan 0.000 0.450 112 Q N -0.536 119.075 119.800 -0.314 0.000 2.167 112 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 112 Q C 2.079 177.940 176.000 -0.232 0.000 0.970 112 Q CA 1.339 56.803 55.803 -0.566 0.000 0.855 112 Q CB -0.204 28.024 28.738 -0.851 0.000 0.911 112 Q HN 0.659 nan 8.270 nan 0.000 0.438 113 N N 0.801 119.408 118.700 -0.156 0.000 2.197 113 N HA -0.032 4.708 4.740 -0.000 0.000 0.184 113 N C 1.564 177.062 175.510 -0.020 0.000 1.030 113 N CA 1.129 54.131 53.050 -0.080 0.000 0.851 113 N CB -0.219 38.221 38.487 -0.079 0.000 1.003 113 N HN 0.142 nan 8.380 nan 0.000 0.430 114 A N 0.794 123.610 122.820 -0.008 0.000 2.259 114 A HA 0.110 4.430 4.320 -0.000 0.000 0.212 114 A C 1.128 178.775 177.584 0.105 0.000 1.178 114 A CA 0.731 52.795 52.037 0.046 0.000 0.734 114 A CB -0.825 18.210 19.000 0.058 0.000 0.774 114 A HN 0.232 nan 8.150 nan 0.000 0.481 115 G N 0.718 109.566 108.800 0.080 0.000 2.356 115 G HA2 0.495 4.455 3.960 -0.000 0.000 0.312 115 G HA3 0.495 4.455 3.960 -0.000 0.000 0.312 115 G C -2.954 171.983 174.900 0.061 0.000 1.096 115 G CA -1.322 43.820 45.100 0.069 0.000 0.950 115 G HN 0.073 nan 8.290 nan 0.000 0.428 116 P HA 0.065 nan 4.420 nan 0.000 0.264 116 P C 0.510 177.816 177.300 0.010 0.000 1.183 116 P CA 0.025 63.153 63.100 0.045 0.000 0.763 116 P CB 0.863 32.608 31.700 0.074 0.000 0.807 117 R N 0.882 121.385 120.500 0.005 0.000 2.312 117 R HA 0.218 4.558 4.340 -0.000 0.000 0.205 117 R C 0.601 176.891 176.300 -0.015 0.000 0.904 117 R CA 0.357 56.453 56.100 -0.007 0.000 1.052 117 R CB 0.382 30.682 30.300 0.000 0.000 1.014 117 R HN 0.498 nan 8.270 nan 0.000 0.503 118 E N 0.173 120.367 120.200 -0.011 0.000 2.343 118 E HA 0.209 4.559 4.350 -0.000 0.000 0.278 118 E C -1.721 174.874 176.600 -0.009 0.000 0.910 118 E CA -0.569 55.824 56.400 -0.012 0.000 0.757 118 E CB 1.721 31.414 29.700 -0.011 0.000 1.218 118 E HN -0.127 nan 8.360 nan 0.000 0.435 119 D N 0.534 120.928 120.400 -0.010 0.000 2.579 119 D HA 0.424 5.064 4.640 -0.000 0.000 0.257 119 D C -1.441 174.855 176.300 -0.007 0.000 1.176 119 D CA -0.413 53.583 54.000 -0.006 0.000 0.914 119 D CB 2.434 43.229 40.800 -0.007 0.000 1.431 119 D HN 0.301 nan 8.370 nan 0.000 0.454 120 S N 0.120 115.817 115.700 -0.004 0.000 2.454 120 S HA 0.481 4.951 4.470 -0.000 0.000 0.306 120 S C -0.294 174.305 174.600 -0.002 0.000 1.100 120 S CA -0.581 57.616 58.200 -0.004 0.000 1.087 120 S CB 1.671 64.869 63.200 -0.003 0.000 1.019 120 S HN 0.303 nan 8.310 nan 0.000 0.480 121 T N 3.105 117.657 114.554 -0.002 0.000 2.743 121 T HA 0.261 4.611 4.350 -0.000 0.000 0.293 121 T C 0.287 174.988 174.700 0.001 0.000 0.945 121 T CA -0.350 61.749 62.100 -0.001 0.000 1.030 121 T CB 0.269 69.136 68.868 -0.002 0.000 0.912 121 T HN 0.411 nan 8.240 nan 0.000 0.483 122 R N 4.487 124.989 120.500 0.003 0.000 2.343 122 R HA 0.288 4.628 4.340 -0.000 0.000 0.326 122 R C -0.626 175.676 176.300 0.004 0.000 1.055 122 R CA 0.090 56.192 56.100 0.004 0.000 0.961 122 R CB -0.051 30.253 30.300 0.006 0.000 0.978 122 R HN 0.609 nan 8.270 nan 0.000 0.443 123 I N 4.555 125.127 120.570 0.003 0.000 2.537 123 I HA 0.244 4.414 4.170 -0.000 0.000 0.276 123 I C 0.311 176.429 176.117 0.003 0.000 1.063 123 I CA -0.616 60.685 61.300 0.003 0.000 1.144 123 I CB 1.784 39.785 38.000 0.002 0.000 1.252 123 I HN 0.683 nan 8.210 nan 0.000 0.480 124 G N 3.280 112.083 108.800 0.004 0.000 2.348 124 G HA2 0.560 4.520 3.960 -0.000 0.000 0.312 124 G HA3 0.560 4.520 3.960 -0.000 0.000 0.312 124 G C -0.428 174.474 174.900 0.003 0.000 1.126 124 G CA -0.138 44.964 45.100 0.004 0.000 0.865 124 G HN 0.393 nan 8.290 nan 0.000 0.474 125 T N 0.963 115.519 114.554 0.003 0.000 2.912 125 T HA 0.504 4.854 4.350 -0.000 0.000 0.326 125 T C 0.543 175.245 174.700 0.003 0.000 1.080 125 T CA 0.734 62.836 62.100 0.003 0.000 1.000 125 T CB 1.053 69.922 68.868 0.002 0.000 1.008 125 T HN 1.841 nan 8.240 nan 0.000 0.473 126 A N 2.104 124.925 122.820 0.003 0.000 2.800 126 A HA 0.126 4.446 4.320 -0.000 0.000 0.292 126 A C 1.630 179.216 177.584 0.003 0.000 1.474 126 A CA 1.117 53.156 52.037 0.003 0.000 0.744 126 A CB -1.890 17.112 19.000 0.003 0.000 1.044 126 A HN 2.222 nan 8.150 nan 0.000 0.489 127 G N -3.143 105.659 108.800 0.004 0.000 2.399 127 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.216 127 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.216 127 G C 0.582 175.484 174.900 0.004 0.000 1.096 127 G CA 0.164 45.266 45.100 0.004 0.000 0.650 127 G HN 1.856 nan 8.290 nan 0.000 0.512 128 V N 2.114 122.030 119.914 0.003 0.000 2.572 128 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 128 V C 0.894 176.990 176.094 0.003 0.000 1.039 128 V CA -0.005 62.297 62.300 0.003 0.000 1.055 128 V CB 1.638 33.462 31.823 0.002 0.000 0.969 128 V HN 0.455 nan 8.190 nan 0.000 0.482 129 V N 7.139 127.055 119.914 0.003 0.000 2.270 129 V HA 0.350 4.470 4.120 -0.000 0.000 0.263 129 V C 0.509 176.605 176.094 0.003 0.000 1.066 129 V CA -0.496 61.807 62.300 0.004 0.000 0.857 129 V CB 0.010 31.835 31.823 0.005 0.000 1.099 129 V HN 0.846 nan 8.190 nan 0.000 0.476 130 R N 3.349 123.850 120.500 0.002 0.000 2.553 130 R HA 0.795 5.135 4.340 -0.000 0.000 0.263 130 R C -0.503 175.797 176.300 0.001 0.000 1.066 130 R CA -0.777 55.324 56.100 0.001 0.000 1.135 130 R CB 1.487 31.788 30.300 0.001 0.000 1.148 130 R HN 0.482 nan 8.270 nan 0.000 0.558 131 K N 0.478 120.878 120.400 0.000 0.000 2.509 131 K HA 0.313 4.633 4.320 -0.000 0.000 0.266 131 K C -1.037 175.562 176.600 -0.002 0.000 0.987 131 K CA -0.833 55.454 56.287 -0.000 0.000 0.868 131 K CB 2.628 35.127 32.500 -0.001 0.000 1.421 131 K HN 0.468 nan 8.250 nan 0.000 0.444 132 Q N -0.108 119.691 119.800 -0.002 0.000 2.587 132 Q HA 0.621 4.961 4.340 -0.000 0.000 0.293 132 Q C -1.342 174.655 176.000 -0.004 0.000 1.083 132 Q CA -1.158 54.643 55.803 -0.003 0.000 0.792 132 Q CB 2.112 30.849 28.738 -0.003 0.000 1.484 132 Q HN 0.658 nan 8.270 nan 0.000 0.446 133 A N 0.946 123.763 122.820 -0.005 0.000 2.309 133 A HA 0.569 4.889 4.320 -0.000 0.000 0.290 133 A C -0.652 176.927 177.584 -0.008 0.000 1.206 133 A CA -0.264 51.769 52.037 -0.007 0.000 0.850 133 A CB 0.063 19.059 19.000 -0.007 0.000 1.118 133 A HN 0.341 nan 8.150 nan 0.000 0.523 134 V N 2.987 122.895 119.914 -0.009 0.000 2.709 134 V HA 0.348 4.468 4.120 -0.000 0.000 0.308 134 V C -0.846 175.239 176.094 -0.016 0.000 1.062 134 V CA -1.036 61.257 62.300 -0.012 0.000 0.901 134 V CB 2.086 33.902 31.823 -0.011 0.000 1.003 134 V HN 0.859 nan 8.190 nan 0.000 0.425 135 D N 2.782 123.170 120.400 -0.019 0.000 2.232 135 D HA 0.369 5.009 4.640 -0.000 0.000 0.242 135 D C -0.295 175.984 176.300 -0.035 0.000 1.093 135 D CA -0.178 53.807 54.000 -0.025 0.000 0.845 135 D CB 2.517 43.303 40.800 -0.024 0.000 1.124 135 D HN 0.306 nan 8.370 nan 0.000 0.467 136 V N 2.092 121.980 119.914 -0.042 0.000 2.508 136 V HA 0.273 4.393 4.120 -0.000 0.000 0.281 136 V C 1.074 177.114 176.094 -0.090 0.000 1.041 136 V CA -0.679 61.585 62.300 -0.060 0.000 1.016 136 V CB 0.790 32.578 31.823 -0.058 0.000 0.984 136 V HN 0.644 nan 8.190 nan 0.000 0.478 137 A N 8.637 131.399 122.820 -0.097 0.000 2.387 137 A HA 0.358 4.678 4.320 -0.000 0.000 0.251 137 A C -0.647 176.790 177.584 -0.245 0.000 1.113 137 A CA -0.430 51.525 52.037 -0.135 0.000 0.794 137 A CB -0.281 18.673 19.000 -0.076 0.000 1.069 137 A HN 0.706 nan 8.150 nan 0.000 0.506 138 P HA -0.138 nan 4.420 nan 0.000 0.213 138 P C 1.726 178.726 177.300 -0.501 0.000 1.169 138 P CA 1.724 64.396 63.100 -0.713 0.000 0.885 138 P CB -0.160 30.746 31.700 -1.323 0.000 0.779 139 M N 0.131 119.616 119.600 -0.193 0.000 2.106 139 M HA -0.192 4.288 4.480 -0.000 0.000 0.259 139 M C 2.481 178.715 176.300 -0.109 0.000 1.068 139 M CA 2.151 57.498 55.300 0.078 0.000 1.100 139 M CB -0.565 32.074 32.600 0.065 0.000 1.351 139 M HN -0.290 nan 8.290 nan 0.000 0.404 140 R N -0.024 120.395 120.500 -0.135 0.000 2.096 140 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 140 R C 2.294 178.494 176.300 -0.166 0.000 1.127 140 R CA 1.982 57.997 56.100 -0.142 0.000 0.968 140 R CB -0.535 29.695 30.300 -0.117 0.000 0.861 140 R HN 0.533 nan 8.270 nan 0.000 0.440 141 R N -0.402 119.981 120.500 -0.195 0.000 2.073 141 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 141 R C 1.914 178.132 176.300 -0.137 0.000 1.134 141 R CA 1.826 57.820 56.100 -0.177 0.000 0.952 141 R CB -0.193 29.965 30.300 -0.236 0.000 0.850 141 R HN 0.171 nan 8.270 nan 0.000 0.433 142 V N 1.439 121.256 119.914 -0.161 0.000 2.307 142 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 142 V C 1.769 177.819 176.094 -0.073 0.000 1.045 142 V CA 2.232 64.498 62.300 -0.056 0.000 1.024 142 V CB -0.856 30.941 31.823 -0.043 0.000 0.651 142 V HN 0.477 nan 8.190 nan 0.000 0.449 143 N N 0.369 119.004 118.700 -0.108 0.000 2.061 143 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 143 N C 1.903 177.323 175.510 -0.150 0.000 1.030 143 N CA 1.521 54.501 53.050 -0.117 0.000 0.856 143 N CB -0.297 38.107 38.487 -0.139 0.000 1.023 143 N HN 0.356 nan 8.380 nan 0.000 0.424 144 L N 0.868 121.938 121.223 -0.255 0.000 2.046 144 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 144 L C 2.636 179.161 176.870 -0.575 0.000 1.077 144 L CA 0.914 55.410 54.840 -0.575 0.000 0.747 144 L CB -0.519 41.176 42.059 -0.607 0.000 0.896 144 L HN 0.227 nan 8.230 nan 0.000 0.432 145 A N 0.564 123.252 122.820 -0.220 0.000 1.865 145 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 145 A C 2.155 179.752 177.584 0.022 0.000 1.191 145 A CA 2.027 54.041 52.037 -0.039 0.000 0.623 145 A CB -0.776 18.229 19.000 0.007 0.000 0.826 145 A HN 0.388 nan 8.150 nan 0.000 0.444 146 I N -2.005 118.579 120.570 0.023 0.000 2.163 146 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 146 I C 2.513 178.721 176.117 0.150 0.000 1.081 146 I CA 1.609 62.975 61.300 0.111 0.000 1.353 146 I CB -0.709 37.358 38.000 0.113 0.000 1.054 146 I HN 0.493 nan 8.210 nan 0.000 0.407 147 Y N 2.137 122.383 120.300 -0.090 0.000 2.069 147 Y HA -0.337 4.213 4.550 -0.000 0.000 0.278 147 Y C 2.382 178.325 175.900 0.072 0.000 1.175 147 Y CA 1.291 59.333 58.100 -0.098 0.000 1.134 147 Y CB -1.038 37.273 38.460 -0.247 0.000 0.965 147 Y HN 0.028 nan 8.280 nan 0.000 0.498 148 F N 0.011 119.866 119.950 -0.160 0.000 2.069 148 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 148 F C 2.680 178.422 175.800 -0.098 0.000 1.113 148 F CA 1.264 59.094 58.000 -0.284 0.000 1.214 148 F CB -1.450 37.381 39.000 -0.282 0.000 0.978 148 F HN 0.069 nan 8.300 nan 0.000 0.474 149 I N 0.057 120.749 120.570 0.204 0.000 2.068 149 I HA -0.382 3.788 4.170 -0.000 0.000 0.238 149 I C 2.468 178.686 176.117 0.168 0.000 1.046 149 I CA 1.768 63.161 61.300 0.156 0.000 1.306 149 I CB -0.642 37.456 38.000 0.163 0.000 1.023 149 I HN 0.046 nan 8.210 nan 0.000 0.399 150 I N 0.306 120.986 120.570 0.184 0.000 2.163 150 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 150 I C 2.602 178.855 176.117 0.227 0.000 1.085 150 I CA 1.272 62.681 61.300 0.183 0.000 1.347 150 I CB -0.497 37.609 38.000 0.176 0.000 1.044 150 I HN 0.208 nan 8.210 nan 0.000 0.408 151 K N 1.743 122.305 120.400 0.271 0.000 2.052 151 K HA -0.221 4.099 4.320 -0.000 0.000 0.215 151 K C 1.979 178.778 176.600 0.333 0.000 1.053 151 K CA 2.227 58.697 56.287 0.306 0.000 0.934 151 K CB -1.101 31.525 32.500 0.211 0.000 0.717 151 K HN 0.356 nan 8.250 nan 0.000 0.450 152 G N -0.074 108.943 108.800 0.362 0.000 2.446 152 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 152 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 152 G C 1.775 176.814 174.900 0.231 0.000 1.168 152 G CA 1.179 46.548 45.100 0.449 0.000 0.771 152 G HN 0.490 nan 8.290 nan 0.000 0.551 153 C N 0.356 119.766 119.300 0.185 0.000 2.363 153 C HA -0.166 4.294 4.460 -0.000 0.000 0.274 153 C C 2.942 178.010 174.990 0.130 0.000 1.183 153 C CA 1.236 60.333 59.018 0.130 0.000 1.771 153 C CB -1.160 26.647 27.740 0.111 0.000 2.059 153 C HN 0.494 nan 8.230 nan 0.000 0.455 154 R N 0.411 121.014 120.500 0.172 0.000 2.105 154 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 154 R C 2.237 178.635 176.300 0.164 0.000 1.135 154 R CA 1.120 57.335 56.100 0.192 0.000 0.967 154 R CB -0.339 30.123 30.300 0.270 0.000 0.861 154 R HN 0.613 nan 8.270 nan 0.000 0.442 155 E N 0.568 120.836 120.200 0.113 0.000 2.055 155 E HA -0.257 4.093 4.350 -0.000 0.000 0.209 155 E C 2.102 178.696 176.600 -0.010 0.000 1.036 155 E CA 2.345 58.739 56.400 -0.010 0.000 0.849 155 E CB -0.238 29.366 29.700 -0.159 0.000 0.767 155 E HN 0.417 nan 8.360 nan 0.000 0.461 156 S N 0.602 116.304 115.700 0.003 0.000 2.362 156 S HA 0.067 4.537 4.470 -0.000 0.000 0.221 156 S C 2.289 176.935 174.600 0.076 0.000 1.032 156 S CA 0.986 59.195 58.200 0.014 0.000 0.973 156 S CB -0.356 62.844 63.200 0.001 0.000 0.849 156 S HN 0.321 nan 8.310 nan 0.000 0.465 157 A N 1.426 124.297 122.820 0.085 0.000 2.117 157 A HA -0.066 4.254 4.320 -0.000 0.000 0.224 157 A C 1.384 179.029 177.584 0.102 0.000 1.167 157 A CA 1.433 53.520 52.037 0.082 0.000 0.664 157 A CB -1.212 17.837 19.000 0.082 0.000 0.811 157 A HN 0.510 nan 8.150 nan 0.000 0.470 158 F N 0.243 120.185 119.950 -0.013 0.000 2.066 158 F HA -0.128 4.399 4.527 -0.000 0.000 0.308 158 F C 1.542 177.329 175.800 -0.022 0.000 1.491 158 F CA 1.928 59.914 58.000 -0.022 0.000 1.217 158 F CB -0.140 38.839 39.000 -0.034 0.000 0.893 158 F HN 0.031 nan 8.300 nan 0.000 0.564 159 K N 0.762 121.328 120.400 0.276 0.000 3.414 159 K HA 0.042 4.362 4.320 -0.000 0.000 0.297 159 K C -0.479 176.152 176.600 0.052 0.000 0.885 159 K CA 0.069 56.415 56.287 0.098 0.000 1.051 159 K CB -0.629 32.001 32.500 0.216 0.000 1.158 159 K HN 0.167 nan 8.250 nan 0.000 0.365 160 S N -0.028 115.685 115.700 0.023 0.000 2.542 160 S HA 0.327 4.797 4.470 -0.000 0.000 0.293 160 S C 0.785 175.381 174.600 -0.008 0.000 1.089 160 S CA -0.838 57.371 58.200 0.015 0.000 0.961 160 S CB 1.108 64.325 63.200 0.029 0.000 1.062 160 S HN 0.245 nan 8.310 nan 0.000 0.483 161 M N 1.821 121.417 119.600 -0.006 0.000 2.619 161 M HA 0.136 4.616 4.480 -0.000 0.000 0.251 161 M C 0.896 177.193 176.300 -0.005 0.000 1.106 161 M CA 0.378 55.672 55.300 -0.010 0.000 1.086 161 M CB -0.210 32.386 32.600 -0.007 0.000 1.465 161 M HN 0.438 nan 8.290 nan 0.000 0.506 162 R N 1.132 121.633 120.500 0.002 0.000 2.491 162 R HA 0.157 4.497 4.340 -0.000 0.000 0.283 162 R C -0.191 176.111 176.300 0.004 0.000 1.072 162 R CA 0.193 56.297 56.100 0.006 0.000 1.048 162 R CB 0.631 30.938 30.300 0.012 0.000 0.983 162 R HN -0.009 nan 8.270 nan 0.000 0.450 163 S N 3.213 118.916 115.700 0.005 0.000 2.651 163 S HA 0.303 4.773 4.470 -0.000 0.000 0.291 163 S C 1.680 176.286 174.600 0.009 0.000 1.141 163 S CA -0.871 57.331 58.200 0.003 0.000 1.027 163 S CB 0.623 63.823 63.200 0.000 0.000 1.043 163 S HN 0.638 nan 8.310 nan 0.000 0.530 164 I N 2.674 123.250 120.570 0.011 0.000 2.194 164 I HA -0.224 3.946 4.170 -0.000 0.000 0.246 164 I C 2.611 178.729 176.117 0.001 0.000 1.093 164 I CA 1.728 63.039 61.300 0.017 0.000 1.355 164 I CB -0.765 37.250 38.000 0.025 0.000 1.046 164 I HN 0.806 nan 8.210 nan 0.000 0.413 165 A N 0.267 123.083 122.820 -0.005 0.000 2.125 165 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 165 A C 2.074 179.649 177.584 -0.014 0.000 1.156 165 A CA 1.579 53.605 52.037 -0.018 0.000 0.671 165 A CB -0.426 18.570 19.000 -0.006 0.000 0.794 165 A HN 0.574 nan 8.150 nan 0.000 0.459 166 E N -1.475 118.724 120.200 -0.001 0.000 2.110 166 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 166 E C 1.960 178.564 176.600 0.006 0.000 0.950 166 E CA 0.919 57.322 56.400 0.005 0.000 0.840 166 E CB -0.389 29.317 29.700 0.011 0.000 0.809 166 E HN 0.444 nan 8.360 nan 0.000 0.465 167 T N 2.801 117.363 114.554 0.013 0.000 2.635 167 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 167 T C 1.966 176.678 174.700 0.021 0.000 1.040 167 T CA 1.394 63.508 62.100 0.024 0.000 1.156 167 T CB -0.374 68.517 68.868 0.038 0.000 0.863 167 T HN 0.013 nan 8.240 nan 0.000 0.430 168 L N 1.558 122.786 121.223 0.007 0.000 2.012 168 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 168 L C 2.615 179.461 176.870 -0.039 0.000 1.073 168 L CA 2.120 56.952 54.840 -0.013 0.000 0.748 168 L CB -1.224 40.804 42.059 -0.052 0.000 0.891 168 L HN 0.241 nan 8.230 nan 0.000 0.431 169 A N -0.650 122.139 122.820 -0.052 0.000 1.859 169 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 169 A C 2.119 179.695 177.584 -0.013 0.000 1.198 169 A CA 2.122 54.129 52.037 -0.051 0.000 0.629 169 A CB -1.197 17.787 19.000 -0.025 0.000 0.830 169 A HN 0.608 nan 8.150 nan 0.000 0.446 170 D N -0.978 119.424 120.400 0.004 0.000 2.228 170 D HA -0.169 4.471 4.640 -0.000 0.000 0.203 170 D C 1.890 178.203 176.300 0.022 0.000 0.988 170 D CA 1.744 55.753 54.000 0.015 0.000 0.864 170 D CB -0.038 40.773 40.800 0.018 0.000 0.928 170 D HN 0.623 nan 8.370 nan 0.000 0.469 171 E N 1.090 121.306 120.200 0.027 0.000 2.021 171 E HA -0.060 4.290 4.350 -0.000 0.000 0.189 171 E C 2.232 178.858 176.600 0.042 0.000 0.980 171 E CA 0.538 56.964 56.400 0.044 0.000 0.803 171 E CB -0.445 29.292 29.700 0.062 0.000 0.766 171 E HN 0.207 nan 8.360 nan 0.000 0.449 172 I N 0.966 121.561 120.570 0.041 0.000 2.381 172 I HA -0.312 3.858 4.170 -0.000 0.000 0.255 172 I C 2.166 178.309 176.117 0.044 0.000 1.140 172 I CA 1.081 62.421 61.300 0.066 0.000 1.404 172 I CB -0.505 37.536 38.000 0.068 0.000 1.075 172 I HN 0.204 nan 8.210 nan 0.000 0.433 173 I N 0.555 121.142 120.570 0.028 0.000 2.133 173 I HA -0.254 3.916 4.170 -0.000 0.000 0.238 173 I C 2.236 178.360 176.117 0.013 0.000 1.074 173 I CA 1.417 62.729 61.300 0.020 0.000 1.342 173 I CB -0.651 37.359 38.000 0.017 0.000 1.053 173 I HN 0.250 nan 8.210 nan 0.000 0.404 174 N N 1.259 119.968 118.700 0.015 0.000 2.244 174 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 174 N C 1.893 177.406 175.510 0.005 0.000 1.016 174 N CA 1.439 54.495 53.050 0.010 0.000 0.866 174 N CB -0.197 38.301 38.487 0.017 0.000 0.980 174 N HN 0.361 nan 8.380 nan 0.000 0.430 175 A N 1.184 124.010 122.820 0.010 0.000 2.019 175 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 175 A C 2.110 179.682 177.584 -0.020 0.000 1.164 175 A CA 1.246 53.284 52.037 0.001 0.000 0.644 175 A CB -0.335 18.675 19.000 0.018 0.000 0.805 175 A HN 0.386 nan 8.150 nan 0.000 0.449 176 E N -0.313 119.875 120.200 -0.019 0.000 2.170 176 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 176 E C 1.884 178.463 176.600 -0.035 0.000 0.981 176 E CA 0.730 57.107 56.400 -0.038 0.000 0.830 176 E CB -0.083 29.600 29.700 -0.029 0.000 0.775 176 E HN 0.552 nan 8.360 nan 0.000 0.470 177 K N 0.084 120.471 120.400 -0.021 0.000 2.148 177 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 177 K C 0.658 177.245 176.600 -0.022 0.000 1.050 177 K CA 0.798 57.074 56.287 -0.019 0.000 0.942 177 K CB 0.133 32.627 32.500 -0.010 0.000 0.724 177 K HN 0.130 nan 8.250 nan 0.000 0.446 178 N N 0.642 119.329 118.700 -0.022 0.000 2.967 178 N HA -0.187 4.553 4.740 -0.000 0.000 0.241 178 N C -0.679 174.821 175.510 -0.017 0.000 0.983 178 N CA 0.208 53.244 53.050 -0.024 0.000 0.918 178 N CB -1.443 37.027 38.487 -0.028 0.000 1.109 178 N HN 0.241 nan 8.380 nan 0.000 0.567 179 N N 1.770 120.464 118.700 -0.010 0.000 2.380 179 N HA 0.006 4.746 4.740 -0.000 0.000 0.292 179 N C 0.540 176.049 175.510 -0.001 0.000 1.302 179 N CA 0.798 53.845 53.050 -0.004 0.000 1.007 179 N CB 0.101 38.588 38.487 0.001 0.000 1.408 179 N HN 0.121 nan 8.380 nan 0.000 0.487 180 T N 2.436 116.986 114.554 -0.006 0.000 3.118 180 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 180 T C 1.220 175.927 174.700 0.011 0.000 1.166 180 T CA 1.057 63.154 62.100 -0.005 0.000 1.073 180 T CB 0.108 68.969 68.868 -0.011 0.000 0.884 180 T HN 0.597 nan 8.240 nan 0.000 0.550 181 Q N -0.266 119.542 119.800 0.014 0.000 2.246 181 Q HA 0.241 4.581 4.340 -0.000 0.000 0.222 181 Q C 0.330 176.347 176.000 0.028 0.000 0.851 181 Q CA 0.012 55.827 55.803 0.021 0.000 0.945 181 Q CB 0.953 29.698 28.738 0.012 0.000 1.122 181 Q HN 0.183 nan 8.270 nan 0.000 0.508 182 S N 0.942 116.660 115.700 0.029 0.000 2.300 182 S HA 0.232 4.702 4.470 -0.000 0.000 0.172 182 S C -0.806 173.821 174.600 0.046 0.000 1.484 182 S CA -0.343 57.877 58.200 0.034 0.000 1.265 182 S CB 0.878 64.091 63.200 0.022 0.000 1.313 182 S HN 0.195 nan 8.310 nan 0.000 0.387 183 S N 0.127 115.871 115.700 0.073 0.000 2.508 183 S HA 0.057 4.527 4.470 -0.000 0.000 0.182 183 S C 0.132 174.808 174.600 0.127 0.000 0.683 183 S CA -0.855 57.395 58.200 0.083 0.000 0.912 183 S CB -0.982 62.237 63.200 0.032 0.000 1.441 183 S HN 0.682 nan 8.310 nan 0.000 0.414 184 W N 3.580 124.842 121.300 -0.064 0.000 2.303 184 W HA -0.277 4.383 4.660 -0.000 0.000 0.287 184 W C 1.544 177.963 176.519 -0.166 0.000 1.213 184 W CA 1.549 58.834 57.345 -0.100 0.000 1.203 184 W CB -0.277 29.137 29.460 -0.077 0.000 1.136 184 W HN 0.884 nan 8.180 nan 0.000 0.547 185 A N 1.098 123.852 122.820 -0.111 0.000 1.828 185 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 185 A C 1.856 179.236 177.584 -0.339 0.000 1.203 185 A CA 1.961 53.832 52.037 -0.278 0.000 0.614 185 A CB -1.291 17.682 19.000 -0.044 0.000 0.844 185 A HN 0.311 nan 8.150 nan 0.000 0.445 186 I N -0.709 119.766 120.570 -0.158 0.000 2.700 186 I HA -0.235 3.935 4.170 -0.000 0.000 0.261 186 I C 2.676 178.683 176.117 -0.183 0.000 1.219 186 I CA 0.792 62.010 61.300 -0.137 0.000 1.463 186 I CB -0.396 37.567 38.000 -0.062 0.000 1.092 186 I HN 0.334 nan 8.210 nan 0.000 0.452 187 R N 1.233 121.606 120.500 -0.211 0.000 2.080 187 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 187 R C 2.303 178.410 176.300 -0.322 0.000 1.137 187 R CA 1.621 57.606 56.100 -0.192 0.000 0.943 187 R CB -0.263 29.982 30.300 -0.092 0.000 0.846 187 R HN 0.363 nan 8.270 nan 0.000 0.431 188 K N 0.555 120.590 120.400 -0.608 0.000 2.026 188 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 188 K C 2.111 178.477 176.600 -0.389 0.000 1.048 188 K CA 0.820 56.727 56.287 -0.634 0.000 0.929 188 K CB -0.144 31.677 32.500 -1.132 0.000 0.713 188 K HN -0.050 nan 8.250 nan 0.000 0.439 189 K N 1.770 121.960 120.400 -0.351 0.000 2.107 189 K HA -0.251 4.069 4.320 -0.000 0.000 0.211 189 K C 1.289 177.836 176.600 -0.088 0.000 1.049 189 K CA 1.972 58.190 56.287 -0.116 0.000 0.927 189 K CB -0.280 32.180 32.500 -0.067 0.000 0.714 189 K HN 0.196 nan 8.250 nan 0.000 0.452 190 D N 0.084 120.417 120.400 -0.112 0.000 2.110 190 D HA -0.137 4.503 4.640 -0.000 0.000 0.202 190 D C 1.899 178.154 176.300 -0.075 0.000 0.975 190 D CA 0.751 54.706 54.000 -0.076 0.000 0.839 190 D CB -0.198 40.562 40.800 -0.066 0.000 0.996 190 D HN 0.447 nan 8.370 nan 0.000 0.464 191 E N 1.054 121.192 120.200 -0.104 0.000 2.070 191 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 191 E C 2.375 178.930 176.600 -0.075 0.000 1.004 191 E CA 0.851 57.198 56.400 -0.088 0.000 0.805 191 E CB -0.204 29.427 29.700 -0.114 0.000 0.744 191 E HN 0.218 nan 8.360 nan 0.000 0.451 192 I N 1.130 121.646 120.570 -0.091 0.000 2.208 192 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 192 I C 2.410 178.510 176.117 -0.029 0.000 1.097 192 I CA 1.605 62.874 61.300 -0.051 0.000 1.363 192 I CB -0.226 37.759 38.000 -0.025 0.000 1.051 192 I HN 0.190 nan 8.210 nan 0.000 0.413 193 E N 0.485 120.667 120.200 -0.030 0.000 2.047 193 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 193 E C 2.130 178.717 176.600 -0.022 0.000 0.987 193 E CA 0.987 57.374 56.400 -0.021 0.000 0.799 193 E CB -0.125 29.563 29.700 -0.020 0.000 0.752 193 E HN 0.382 nan 8.360 nan 0.000 0.449 194 K N 1.232 121.615 120.400 -0.028 0.000 1.991 194 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 194 K C 2.181 178.770 176.600 -0.019 0.000 1.049 194 K CA 1.684 57.958 56.287 -0.023 0.000 0.932 194 K CB -0.155 32.329 32.500 -0.027 0.000 0.717 194 K HN -0.046 nan 8.250 nan 0.000 0.441 195 V N 1.470 121.370 119.914 -0.022 0.000 2.287 195 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 195 V C 2.541 178.627 176.094 -0.013 0.000 1.053 195 V CA 2.086 64.376 62.300 -0.017 0.000 1.027 195 V CB -0.977 30.835 31.823 -0.019 0.000 0.646 195 V HN 0.556 nan 8.190 nan 0.000 0.447 196 A N -0.424 122.387 122.820 -0.014 0.000 1.933 196 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 196 A C 2.254 179.832 177.584 -0.010 0.000 1.175 196 A CA 1.748 53.779 52.037 -0.011 0.000 0.628 196 A CB -0.430 18.564 19.000 -0.011 0.000 0.814 196 A HN 0.536 nan 8.150 nan 0.000 0.444 197 K N -0.690 119.703 120.400 -0.012 0.000 2.439 197 K HA -0.043 4.277 4.320 -0.000 0.000 0.197 197 K C 1.883 178.477 176.600 -0.009 0.000 1.041 197 K CA 0.739 57.020 56.287 -0.010 0.000 0.970 197 K CB -0.150 32.343 32.500 -0.011 0.000 0.773 197 K HN 0.497 nan 8.250 nan 0.000 0.479 198 G N 1.439 110.233 108.800 -0.009 0.000 2.447 198 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.211 198 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.211 198 G C 1.280 176.177 174.900 -0.006 0.000 1.184 198 G CA -0.005 45.090 45.100 -0.007 0.000 0.813 198 G HN 0.182 nan 8.290 nan 0.000 0.540 199 N N 1.262 119.959 118.700 -0.006 0.000 2.223 199 N HA -0.062 4.678 4.740 -0.000 0.000 0.185 199 N C 1.549 177.056 175.510 -0.004 0.000 1.016 199 N CA 0.602 53.650 53.050 -0.004 0.000 0.863 199 N CB -0.215 38.269 38.487 -0.004 0.000 0.983 199 N HN 0.573 nan 8.380 nan 0.000 0.429 200 R N 0.000 120.497 120.500 -0.005 0.000 2.786 200 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 200 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 200 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 200 R HN 0.000 nan 8.270 nan 0.000 0.535