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 2a4w_1_A DATA FIRST_RESID 2 DATA SEQUENCE SARISLFAVV VEDMAKSLEF YRKLGVEIPA EADSAPHTEA VLDGGIRLAW DATA SEQUENCE DTVETVRSYD PEWQAPTGGH RFAIAFEFPD TASVDKKYAE LVDAGYEGHL DATA SEQUENCE KPWNAVWGQR YAIVKDPDGN VVDLFAPL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.583 174.600 -0.028 0.000 1.055 2 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 3 A N 4.095 126.896 122.820 -0.031 0.000 2.520 3 A HA 0.579 4.799 4.320 -0.166 0.000 0.245 3 A C 0.196 177.753 177.584 -0.045 0.000 1.072 3 A CA 0.272 52.285 52.037 -0.040 0.000 0.761 3 A CB 0.113 19.088 19.000 -0.040 0.000 1.004 3 A HN 0.612 nan 8.150 nan 0.000 0.499 4 R N 2.434 122.900 120.500 -0.057 0.000 2.673 4 R HA 0.413 4.654 4.340 -0.166 0.000 0.281 4 R C -1.209 175.031 176.300 -0.100 0.000 0.991 4 R CA -0.745 55.316 56.100 -0.064 0.000 0.896 4 R CB 1.587 31.856 30.300 -0.051 0.000 1.201 4 R HN 0.685 nan 8.270 nan 0.000 0.457 5 I N 1.687 122.181 120.570 -0.126 0.000 2.517 5 I HA -0.060 4.011 4.170 -0.166 0.000 0.285 5 I C 1.031 177.019 176.117 -0.214 0.000 1.106 5 I CA 0.612 61.775 61.300 -0.228 0.000 1.402 5 I CB 0.994 38.806 38.000 -0.312 0.000 1.399 5 I HN 0.659 nan 8.210 nan 0.000 0.535 6 S N 6.059 121.627 115.700 -0.220 0.000 2.499 6 S HA 0.339 4.709 4.470 -0.166 0.000 0.225 6 S C 0.081 174.574 174.600 -0.179 0.000 1.050 6 S CA 0.216 58.321 58.200 -0.157 0.000 0.928 6 S CB 0.297 63.431 63.200 -0.110 0.000 0.803 6 S HN 0.363 nan 8.310 nan 0.000 0.506 7 L N 0.043 121.102 121.223 -0.273 0.000 2.465 7 L HA 0.566 4.806 4.340 -0.166 0.000 0.257 7 L C -1.602 175.022 176.870 -0.410 0.000 0.988 7 L CA -0.453 54.242 54.840 -0.242 0.000 0.827 7 L CB 1.533 43.517 42.059 -0.124 0.000 1.397 7 L HN -0.018 nan 8.230 nan 0.000 0.410 8 F N 1.145 121.006 119.950 -0.149 0.000 2.467 8 F HA 0.829 5.253 4.527 -0.172 0.000 0.336 8 F C 0.211 175.857 175.800 -0.257 0.000 1.123 8 F CA -0.544 57.346 58.000 -0.184 0.000 0.964 8 F CB 2.069 40.961 39.000 -0.181 0.000 1.136 8 F HN 0.485 nan 8.300 nan 0.000 0.447 9 A N 2.668 125.435 122.820 -0.089 0.000 2.401 9 A HA 0.902 5.122 4.320 -0.166 0.000 0.310 9 A C -1.252 176.196 177.584 -0.226 0.000 1.075 9 A CA -0.779 51.144 52.037 -0.189 0.000 0.746 9 A CB 1.508 20.445 19.000 -0.106 0.000 1.277 9 A HN 0.767 nan 8.150 nan 0.000 0.425 10 V N -0.110 119.640 119.914 -0.274 0.000 2.680 10 V HA 0.790 4.811 4.120 -0.166 0.000 0.309 10 V C -0.334 175.722 176.094 -0.063 0.000 1.052 10 V CA -0.852 61.349 62.300 -0.166 0.000 0.908 10 V CB 1.265 33.017 31.823 -0.119 0.000 1.001 10 V HN 0.638 nan 8.190 nan 0.000 0.431 11 V N 4.859 124.763 119.914 -0.016 0.000 2.432 11 V HA 0.567 4.588 4.120 -0.166 0.000 0.275 11 V C 0.292 176.412 176.094 0.043 0.000 1.043 11 V CA -0.073 62.188 62.300 -0.065 0.000 0.925 11 V CB 1.232 32.926 31.823 -0.214 0.000 0.985 11 V HN 1.050 nan 8.190 nan 0.000 0.466 12 V N 1.833 121.775 119.914 0.046 0.000 2.604 12 V HA 0.551 4.571 4.120 -0.166 0.000 0.305 12 V C 0.726 176.857 176.094 0.063 0.000 1.043 12 V CA -0.486 61.884 62.300 0.117 0.000 0.888 12 V CB 1.841 33.788 31.823 0.207 0.000 0.995 12 V HN 0.842 nan 8.190 nan 0.000 0.429 13 E N 2.140 122.396 120.200 0.093 0.000 2.107 13 E HA -0.093 4.157 4.350 -0.166 0.000 0.191 13 E C 0.166 176.804 176.600 0.064 0.000 0.982 13 E CA 1.080 57.528 56.400 0.080 0.000 0.809 13 E CB 0.354 30.117 29.700 0.105 0.000 0.756 13 E HN 0.912 nan 8.360 nan 0.000 0.459 14 D N -0.231 120.213 120.400 0.074 0.000 2.575 14 D HA 0.045 4.586 4.640 -0.166 0.000 0.250 14 D C 0.499 176.835 176.300 0.058 0.000 1.279 14 D CA -0.304 53.731 54.000 0.058 0.000 0.925 14 D CB 1.509 42.343 40.800 0.057 0.000 1.261 14 D HN 0.018 nan 8.370 nan 0.000 0.567 15 M N 4.380 124.001 119.600 0.036 0.000 2.065 15 M HA -0.111 4.270 4.480 -0.166 0.000 0.259 15 M C 1.867 178.146 176.300 -0.035 0.000 1.069 15 M CA 2.334 57.634 55.300 0.001 0.000 1.110 15 M CB -0.569 32.025 32.600 -0.012 0.000 1.328 15 M HN 0.494 nan 8.290 nan 0.000 0.405 16 A N 0.231 123.040 122.820 -0.017 0.000 1.892 16 A HA -0.226 3.994 4.320 -0.166 0.000 0.218 16 A C 2.145 179.737 177.584 0.013 0.000 1.188 16 A CA 2.134 54.160 52.037 -0.018 0.000 0.631 16 A CB -0.793 18.205 19.000 -0.003 0.000 0.822 16 A HN 0.577 nan 8.150 nan 0.000 0.447 17 K N -0.367 120.062 120.400 0.047 0.000 2.057 17 K HA -0.101 4.120 4.320 -0.166 0.000 0.207 17 K C 2.415 179.095 176.600 0.134 0.000 1.049 17 K CA 1.366 57.710 56.287 0.095 0.000 0.931 17 K CB -0.584 31.974 32.500 0.096 0.000 0.714 17 K HN 0.477 nan 8.250 nan 0.000 0.440 18 S N 1.339 117.113 115.700 0.123 0.000 2.355 18 S HA -0.041 4.330 4.470 -0.166 0.000 0.222 18 S C 2.077 176.811 174.600 0.223 0.000 1.031 18 S CA 0.676 59.011 58.200 0.225 0.000 0.993 18 S CB -0.180 63.194 63.200 0.290 0.000 0.859 18 S HN 0.195 nan 8.310 nan 0.000 0.453 19 L N 1.205 122.392 121.223 -0.061 0.000 2.131 19 L HA -0.103 4.137 4.340 -0.166 0.000 0.210 19 L C 2.707 179.569 176.870 -0.013 0.000 1.092 19 L CA 1.762 56.486 54.840 -0.192 0.000 0.759 19 L CB -0.664 41.191 42.059 -0.338 0.000 0.903 19 L HN 0.513 nan 8.230 nan 0.000 0.435 20 E N 0.458 120.681 120.200 0.039 0.000 2.077 20 E HA -0.280 3.970 4.350 -0.166 0.000 0.193 20 E C 2.153 178.795 176.600 0.069 0.000 0.989 20 E CA 1.422 57.862 56.400 0.066 0.000 0.800 20 E CB -0.135 29.634 29.700 0.116 0.000 0.746 20 E HN 0.409 nan 8.360 nan 0.000 0.452 21 F N -0.078 119.807 119.950 -0.109 0.000 2.113 21 F HA -0.181 4.238 4.527 -0.180 0.000 0.297 21 F C 1.644 177.180 175.800 -0.441 0.000 1.103 21 F CA 1.404 59.143 58.000 -0.435 0.000 1.248 21 F CB -0.314 38.263 39.000 -0.706 0.000 0.999 21 F HN 0.047 nan 8.300 nan 0.000 0.475 22 Y N 0.492 120.819 120.300 0.045 0.000 2.421 22 Y HA -0.026 4.418 4.550 -0.177 0.000 0.292 22 Y C 2.435 178.274 175.900 -0.101 0.000 1.136 22 Y CA 1.120 59.220 58.100 0.001 0.000 1.255 22 Y CB -0.542 38.137 38.460 0.365 0.000 0.991 22 Y HN -0.020 nan 8.280 nan 0.000 0.552 23 R N 0.178 120.676 120.500 -0.002 0.000 2.189 23 R HA -0.102 4.138 4.340 -0.166 0.000 0.223 23 R C 1.556 177.793 176.300 -0.105 0.000 1.092 23 R CA 0.973 57.054 56.100 -0.032 0.000 0.989 23 R CB -0.131 30.148 30.300 -0.036 0.000 0.876 23 R HN 0.300 nan 8.270 nan 0.000 0.457 24 K N 0.315 120.581 120.400 -0.223 0.000 2.487 24 K HA 0.056 4.277 4.320 -0.166 0.000 0.192 24 K C 0.783 177.185 176.600 -0.329 0.000 1.027 24 K CA 0.455 56.583 56.287 -0.264 0.000 1.054 24 K CB 0.383 32.684 32.500 -0.331 0.000 0.824 24 K HN 0.120 nan 8.250 nan 0.000 0.510 25 L N -0.128 120.877 121.223 -0.363 0.000 3.141 25 L HA 0.234 4.474 4.340 -0.166 0.000 0.267 25 L C 0.682 177.461 176.870 -0.152 0.000 1.281 25 L CA -0.254 54.338 54.840 -0.412 0.000 1.037 25 L CB 0.807 42.310 42.059 -0.927 0.000 1.407 25 L HN 0.328 nan 8.230 nan 0.000 0.566 26 G N -0.043 108.707 108.800 -0.083 0.000 2.184 26 G HA2 -0.270 3.591 3.960 -0.166 0.000 0.264 26 G HA3 -0.270 3.591 3.960 -0.166 0.000 0.264 26 G C 0.329 175.263 174.900 0.058 0.000 0.975 26 G CA 0.208 45.297 45.100 -0.017 0.000 0.642 26 G HN 0.153 nan 8.290 nan 0.000 0.536 27 V N 2.112 122.101 119.914 0.125 0.000 2.470 27 V HA 0.273 4.294 4.120 -0.166 0.000 0.276 27 V C 0.606 176.763 176.094 0.105 0.000 1.040 27 V CA -0.359 62.051 62.300 0.185 0.000 1.008 27 V CB 1.278 33.310 31.823 0.349 0.000 0.990 27 V HN 0.343 nan 8.190 nan 0.000 0.477 28 E N 6.129 126.379 120.200 0.083 0.000 2.180 28 E HA 0.431 4.682 4.350 -0.166 0.000 0.283 28 E C -0.709 175.913 176.600 0.037 0.000 1.061 28 E CA 0.019 56.445 56.400 0.044 0.000 0.861 28 E CB 1.327 31.048 29.700 0.036 0.000 1.056 28 E HN 0.548 nan 8.360 nan 0.000 0.407 29 I N 4.597 125.164 120.570 -0.004 0.000 2.534 29 I HA 0.205 4.276 4.170 -0.166 0.000 0.286 29 I C -2.299 173.787 176.117 -0.052 0.000 1.094 29 I CA -2.329 58.942 61.300 -0.049 0.000 1.055 29 I CB 2.106 40.012 38.000 -0.156 0.000 1.225 29 I HN 0.194 nan 8.210 nan 0.000 0.435 30 P HA 0.047 nan 4.420 nan 0.000 0.267 30 P C 0.672 177.946 177.300 -0.044 0.000 1.200 30 P CA -0.114 62.968 63.100 -0.030 0.000 0.772 30 P CB 1.080 32.770 31.700 -0.016 0.000 0.855 31 A N 3.288 126.088 122.820 -0.033 0.000 1.940 31 A HA -0.213 4.008 4.320 -0.166 0.000 0.219 31 A C 1.894 179.458 177.584 -0.034 0.000 1.176 31 A CA 1.620 53.637 52.037 -0.034 0.000 0.631 31 A CB -1.010 17.977 19.000 -0.022 0.000 0.814 31 A HN 0.712 nan 8.150 nan 0.000 0.446 32 E N 0.326 120.511 120.200 -0.025 0.000 2.265 32 E HA -0.113 4.138 4.350 -0.166 0.000 0.196 32 E C 1.825 178.410 176.600 -0.024 0.000 0.996 32 E CA 1.108 57.497 56.400 -0.018 0.000 0.832 32 E CB -0.598 29.097 29.700 -0.008 0.000 0.756 32 E HN 0.542 nan 8.360 nan 0.000 0.491 33 A N 1.855 124.649 122.820 -0.042 0.000 2.070 33 A HA -0.179 4.041 4.320 -0.166 0.000 0.220 33 A C 1.536 179.078 177.584 -0.071 0.000 1.159 33 A CA 1.504 53.506 52.037 -0.059 0.000 0.656 33 A CB -0.348 18.589 19.000 -0.106 0.000 0.800 33 A HN 0.076 nan 8.150 nan 0.000 0.453 34 D N -0.144 120.217 120.400 -0.065 0.000 2.221 34 D HA -0.059 4.481 4.640 -0.166 0.000 0.204 34 D C 1.584 177.867 176.300 -0.028 0.000 0.982 34 D CA 1.488 55.455 54.000 -0.055 0.000 0.857 34 D CB -0.072 40.704 40.800 -0.040 0.000 0.934 34 D HN 0.374 nan 8.370 nan 0.000 0.475 35 S N -0.556 115.134 115.700 -0.017 0.000 2.557 35 S HA 0.375 4.746 4.470 -0.166 0.000 0.223 35 S C 0.574 175.179 174.600 0.009 0.000 0.969 35 S CA -0.351 57.848 58.200 -0.002 0.000 0.927 35 S CB 0.651 63.852 63.200 0.001 0.000 0.806 35 S HN 0.273 nan 8.310 nan 0.000 0.489 36 A N 2.700 125.525 122.820 0.009 0.000 2.293 36 A HA 0.598 4.819 4.320 -0.166 0.000 0.302 36 A C -1.529 176.086 177.584 0.051 0.000 1.119 36 A CA -1.490 50.567 52.037 0.034 0.000 0.823 36 A CB 0.489 19.514 19.000 0.042 0.000 1.097 36 A HN 0.119 nan 8.150 nan 0.000 0.491 37 P HA 0.039 nan 4.420 nan 0.000 0.240 37 P C -0.118 177.280 177.300 0.163 0.000 1.190 37 P CA 1.158 64.312 63.100 0.090 0.000 0.781 37 P CB 0.033 31.779 31.700 0.076 0.000 0.931 38 H N -1.586 117.518 119.070 0.057 0.000 3.029 38 H HA 0.548 5.019 4.556 -0.142 0.000 0.358 38 H C -1.383 174.008 175.328 0.106 0.000 1.129 38 H CA -0.255 55.847 56.048 0.089 0.000 1.230 38 H CB 1.432 31.235 29.762 0.068 0.000 1.827 38 H HN -0.349 nan 8.280 nan 0.000 0.530 39 T N 4.010 118.412 114.554 -0.253 0.000 2.909 39 T HA 0.395 4.646 4.350 -0.166 0.000 0.299 39 T C -1.122 173.561 174.700 -0.028 0.000 1.073 39 T CA -0.896 61.165 62.100 -0.065 0.000 0.999 39 T CB 1.799 70.663 68.868 -0.007 0.000 1.098 39 T HN 0.630 nan 8.240 nan 0.000 0.477 40 E N 0.517 120.774 120.200 0.096 0.000 2.314 40 E HA 0.676 4.926 4.350 -0.166 0.000 0.272 40 E C -1.255 175.479 176.600 0.223 0.000 0.884 40 E CA -1.087 55.401 56.400 0.145 0.000 0.753 40 E CB 2.384 32.136 29.700 0.087 0.000 1.213 40 E HN 0.679 nan 8.360 nan 0.000 0.432 41 A N 2.149 125.127 122.820 0.264 0.000 2.343 41 A HA 0.530 4.750 4.320 -0.166 0.000 0.308 41 A C -0.653 177.001 177.584 0.117 0.000 1.092 41 A CA -0.634 51.538 52.037 0.225 0.000 0.751 41 A CB 1.099 20.326 19.000 0.378 0.000 1.203 41 A HN 0.351 nan 8.150 nan 0.000 0.452 42 V N 4.276 124.241 119.914 0.085 0.000 2.488 42 V HA 0.292 4.313 4.120 -0.166 0.000 0.277 42 V C 0.392 176.515 176.094 0.048 0.000 1.046 42 V CA 0.219 62.552 62.300 0.054 0.000 0.986 42 V CB 0.417 32.265 31.823 0.042 0.000 0.989 42 V HN 0.786 nan 8.190 nan 0.000 0.475 43 L N 2.609 123.853 121.223 0.036 0.000 2.585 43 L HA 0.624 4.865 4.340 -0.166 0.000 0.260 43 L C 0.049 176.930 176.870 0.020 0.000 1.085 43 L CA -1.197 53.658 54.840 0.025 0.000 0.913 43 L CB 0.497 42.564 42.059 0.013 0.000 1.638 43 L HN 0.390 nan 8.230 nan 0.000 0.531 44 D N 0.416 120.823 120.400 0.011 0.000 2.399 44 D HA 0.254 4.795 4.640 -0.166 0.000 0.241 44 D C 0.958 177.268 176.300 0.017 0.000 1.133 44 D CA 1.358 55.364 54.000 0.011 0.000 0.890 44 D CB 1.053 41.856 40.800 0.004 0.000 1.201 44 D HN 0.793 nan 8.370 nan 0.000 0.432 45 G N 1.131 109.939 108.800 0.014 0.000 2.168 45 G HA2 -0.217 3.643 3.960 -0.166 0.000 0.263 45 G HA3 -0.217 3.643 3.960 -0.166 0.000 0.263 45 G C 1.082 175.989 174.900 0.011 0.000 0.977 45 G CA 0.529 45.637 45.100 0.013 0.000 0.659 45 G HN 1.295 nan 8.290 nan 0.000 0.533 46 G N -0.974 107.833 108.800 0.012 0.000 2.225 46 G HA2 -0.266 3.595 3.960 -0.166 0.000 0.254 46 G HA3 -0.266 3.595 3.960 -0.166 0.000 0.254 46 G C 0.572 175.477 174.900 0.008 0.000 0.988 46 G CA 0.417 45.523 45.100 0.009 0.000 0.625 46 G HN 1.386 nan 8.290 nan 0.000 0.527 47 I N 1.248 121.828 120.570 0.016 0.000 2.752 47 I HA 0.268 4.338 4.170 -0.166 0.000 0.287 47 I C 1.123 177.257 176.117 0.029 0.000 1.188 47 I CA 0.269 61.581 61.300 0.020 0.000 1.427 47 I CB 0.452 38.499 38.000 0.079 0.000 1.365 47 I HN 0.124 nan 8.210 nan 0.000 0.585 48 R N 4.566 125.072 120.500 0.010 0.000 2.711 48 R HA 0.604 4.845 4.340 -0.166 0.000 0.284 48 R C -1.180 175.108 176.300 -0.021 0.000 0.968 48 R CA -1.008 55.096 56.100 0.006 0.000 0.924 48 R CB 1.835 32.138 30.300 0.005 0.000 1.162 48 R HN 0.351 nan 8.270 nan 0.000 0.465 49 L N 1.704 122.872 121.223 -0.090 0.000 2.295 49 L HA 0.701 4.942 4.340 -0.166 0.000 0.285 49 L C -0.985 175.612 176.870 -0.456 0.000 1.035 49 L CA -0.129 54.528 54.840 -0.305 0.000 0.806 49 L CB 1.464 43.252 42.059 -0.451 0.000 1.214 49 L HN 0.785 nan 8.230 nan 0.000 0.426 50 A N 5.024 127.541 122.820 -0.505 0.000 2.380 50 A HA 0.779 5.000 4.320 -0.166 0.000 0.315 50 A C -1.594 175.680 177.584 -0.516 0.000 1.101 50 A CA -0.622 51.183 52.037 -0.387 0.000 0.771 50 A CB 1.027 19.918 19.000 -0.183 0.000 1.287 50 A HN 0.749 nan 8.150 nan 0.000 0.436 51 W N 1.255 122.411 121.300 -0.239 0.000 2.600 51 W HA 0.405 5.074 4.660 0.015 0.000 0.325 51 W C -1.327 175.109 176.519 -0.138 0.000 1.034 51 W CA -0.469 56.787 57.345 -0.148 0.000 1.226 51 W CB 2.126 31.522 29.460 -0.107 0.000 1.379 51 W HN 0.632 nan 8.180 nan 0.000 0.466 52 D N 1.832 122.307 120.400 0.124 0.000 2.649 52 D HA 0.173 4.713 4.640 -0.166 0.000 0.249 52 D C 0.332 176.650 176.300 0.030 0.000 1.112 52 D CA -0.069 53.998 54.000 0.111 0.000 0.850 52 D CB 2.711 43.569 40.800 0.097 0.000 1.399 52 D HN 0.160 nan 8.370 nan 0.000 0.503 53 T N -1.642 112.930 114.554 0.030 0.000 2.860 53 T HA 0.108 4.358 4.350 -0.166 0.000 0.299 53 T C 1.671 176.289 174.700 -0.138 0.000 1.045 53 T CA -0.672 61.415 62.100 -0.022 0.000 1.071 53 T CB 0.978 69.849 68.868 0.005 0.000 0.985 53 T HN 0.062 nan 8.240 nan 0.000 0.537 54 V N 1.218 121.026 119.914 -0.177 0.000 2.392 54 V HA -0.160 3.861 4.120 -0.166 0.000 0.249 54 V C 2.852 178.817 176.094 -0.216 0.000 1.059 54 V CA 2.243 64.353 62.300 -0.318 0.000 1.051 54 V CB -0.986 30.751 31.823 -0.144 0.000 0.658 54 V HN 1.039 nan 8.190 nan 0.000 0.455 55 E N -0.161 119.978 120.200 -0.102 0.000 2.077 55 E HA -0.220 4.031 4.350 -0.166 0.000 0.193 55 E C 2.303 178.849 176.600 -0.090 0.000 0.989 55 E CA 1.865 58.226 56.400 -0.066 0.000 0.800 55 E CB -0.109 29.578 29.700 -0.021 0.000 0.746 55 E HN 0.611 nan 8.360 nan 0.000 0.452 56 T N 0.596 115.105 114.554 -0.075 0.000 2.684 56 T HA -0.146 4.105 4.350 -0.166 0.000 0.267 56 T C 1.958 176.555 174.700 -0.171 0.000 1.036 56 T CA 1.419 63.498 62.100 -0.036 0.000 1.148 56 T CB -0.235 68.659 68.868 0.044 0.000 0.863 56 T HN 0.016 nan 8.240 nan 0.000 0.436 57 V N 1.451 121.169 119.914 -0.326 0.000 2.287 57 V HA -0.190 3.831 4.120 -0.166 0.000 0.248 57 V C 2.505 178.154 176.094 -0.741 0.000 1.053 57 V CA 1.710 63.617 62.300 -0.655 0.000 1.027 57 V CB -0.547 30.841 31.823 -0.725 0.000 0.646 57 V HN 0.402 nan 8.190 nan 0.000 0.447 58 R N 0.610 120.879 120.500 -0.385 0.000 2.285 58 R HA -0.091 4.149 4.340 -0.166 0.000 0.213 58 R C 2.443 178.631 176.300 -0.187 0.000 1.068 58 R CA 1.215 57.188 56.100 -0.211 0.000 1.004 58 R CB -0.402 29.863 30.300 -0.059 0.000 0.873 58 R HN 0.733 nan 8.270 nan 0.000 0.467 59 S N 0.290 115.868 115.700 -0.203 0.000 2.423 59 S HA -0.175 4.195 4.470 -0.166 0.000 0.231 59 S C 1.534 176.150 174.600 0.026 0.000 1.014 59 S CA 0.961 59.132 58.200 -0.048 0.000 0.965 59 S CB -0.210 63.012 63.200 0.037 0.000 0.785 59 S HN 0.645 nan 8.310 nan 0.000 0.495 60 Y N -1.355 118.943 120.300 -0.003 0.000 2.499 60 Y HA 0.589 5.035 4.550 -0.172 0.000 0.253 60 Y C 0.136 176.048 175.900 0.019 0.000 1.105 60 Y CA -0.627 57.474 58.100 0.001 0.000 1.240 60 Y CB 0.168 38.620 38.460 -0.013 0.000 1.289 60 Y HN 0.201 nan 8.280 nan 0.000 0.534 61 D N 2.725 122.947 120.400 -0.296 0.000 2.613 61 D HA 0.276 4.816 4.640 -0.166 0.000 0.312 61 D C -1.982 174.292 176.300 -0.043 0.000 1.202 61 D CA -2.443 51.490 54.000 -0.112 0.000 0.825 61 D CB 1.064 41.761 40.800 -0.171 0.000 1.113 61 D HN 0.018 nan 8.370 nan 0.000 0.502 62 P HA -0.143 nan 4.420 nan 0.000 0.218 62 P C 0.681 178.018 177.300 0.063 0.000 1.146 62 P CA 0.963 64.077 63.100 0.024 0.000 0.813 62 P CB 0.540 32.254 31.700 0.023 0.000 0.778 63 E N -1.738 118.504 120.200 0.070 0.000 2.489 63 E HA -0.039 4.211 4.350 -0.166 0.000 0.193 63 E C 0.369 177.017 176.600 0.079 0.000 1.057 63 E CA -0.384 56.051 56.400 0.059 0.000 0.866 63 E CB -0.408 29.312 29.700 0.032 0.000 0.916 63 E HN 0.367 nan 8.360 nan 0.000 0.500 64 W N 2.735 124.009 121.300 -0.044 0.000 2.257 64 W HA -0.058 4.513 4.660 -0.150 0.000 0.337 64 W C 0.050 176.556 176.519 -0.022 0.000 1.321 64 W CA 0.742 58.064 57.345 -0.038 0.000 1.267 64 W CB 0.518 29.937 29.460 -0.067 0.000 1.187 64 W HN -0.148 nan 8.180 nan 0.000 0.565 65 Q N 4.890 124.143 119.800 -0.912 0.000 2.305 65 Q HA 0.427 4.667 4.340 -0.166 0.000 0.271 65 Q C -0.450 174.695 176.000 -1.425 0.000 1.046 65 Q CA -0.808 54.482 55.803 -0.855 0.000 0.798 65 Q CB 1.886 30.386 28.738 -0.397 0.000 1.286 65 Q HN 0.640 nan 8.270 nan 0.000 0.435 66 A N 4.288 126.398 122.820 -1.183 0.000 2.567 66 A HA 0.290 4.511 4.320 -0.166 0.000 0.240 66 A C -1.721 175.632 177.584 -0.385 0.000 1.053 66 A CA -0.429 51.188 52.037 -0.699 0.000 0.755 66 A CB -0.598 18.323 19.000 -0.131 0.000 0.978 66 A HN 0.372 nan 8.150 nan 0.000 0.507 67 P HA 0.321 nan 4.420 nan 0.000 0.274 67 P C -0.551 176.720 177.300 -0.049 0.000 1.237 67 P CA -0.046 62.982 63.100 -0.119 0.000 0.793 67 P CB 0.806 32.486 31.700 -0.033 0.000 0.977 68 T N 0.423 114.953 114.554 -0.040 0.000 2.812 68 T HA 0.668 4.918 4.350 -0.166 0.000 0.282 68 T C 0.015 174.715 174.700 0.001 0.000 0.990 68 T CA 0.160 62.252 62.100 -0.015 0.000 0.960 68 T CB 1.313 70.166 68.868 -0.025 0.000 0.948 68 T HN 0.898 nan 8.240 nan 0.000 0.438 69 G N 1.971 110.782 108.800 0.019 0.000 2.293 69 G HA2 0.381 4.241 3.960 -0.166 0.000 0.282 69 G HA3 0.381 4.241 3.960 -0.166 0.000 0.282 69 G C -0.080 174.844 174.900 0.039 0.000 1.299 69 G CA -0.475 44.638 45.100 0.022 0.000 1.018 69 G HN 0.902 nan 8.290 nan 0.000 0.478 70 G N -0.162 108.654 108.800 0.025 0.000 2.636 70 G HA2 0.534 4.395 3.960 -0.166 0.000 0.246 70 G HA3 0.534 4.395 3.960 -0.166 0.000 0.246 70 G C 0.544 175.458 174.900 0.024 0.000 1.216 70 G CA 0.461 45.576 45.100 0.026 0.000 0.854 70 G HN 1.372 nan 8.290 nan 0.000 0.572 71 H N -0.184 118.890 119.070 0.006 0.000 2.815 71 H HA 0.207 4.663 4.556 -0.166 0.000 0.350 71 H C 0.612 175.985 175.328 0.075 0.000 1.080 71 H CA -0.141 55.916 56.048 0.014 0.000 1.433 71 H CB 1.205 30.903 29.762 -0.106 0.000 1.432 71 H HN 0.528 nan 8.280 nan 0.000 0.592 72 R N 1.624 122.252 120.500 0.213 0.000 2.254 72 R HA 0.099 4.340 4.340 -0.166 0.000 0.195 72 R C -0.264 176.234 176.300 0.329 0.000 0.957 72 R CA 0.436 56.651 56.100 0.192 0.000 1.024 72 R CB 0.252 30.689 30.300 0.229 0.000 0.952 72 R HN 0.574 nan 8.270 nan 0.000 0.484 73 F N -1.975 118.074 119.950 0.166 0.000 2.789 73 F HA 0.769 5.193 4.527 -0.171 0.000 0.319 73 F C -1.950 173.996 175.800 0.243 0.000 1.168 73 F CA -2.041 56.062 58.000 0.172 0.000 0.934 73 F CB 0.958 40.017 39.000 0.099 0.000 1.375 73 F HN -0.220 nan 8.300 nan 0.000 0.480 74 A N 1.156 123.910 122.820 -0.110 0.000 2.566 74 A HA 0.738 4.959 4.320 -0.166 0.000 0.297 74 A C -1.835 175.752 177.584 0.006 0.000 1.059 74 A CA -0.653 51.240 52.037 -0.240 0.000 0.691 74 A CB 1.153 20.113 19.000 -0.066 0.000 1.282 74 A HN 0.822 nan 8.150 nan 0.000 0.401 75 I N 1.725 122.324 120.570 0.049 0.000 2.354 75 I HA 0.571 4.642 4.170 -0.166 0.000 0.292 75 I C 0.555 176.771 176.117 0.164 0.000 0.989 75 I CA -0.438 60.920 61.300 0.097 0.000 1.188 75 I CB 1.890 40.014 38.000 0.207 0.000 1.342 75 I HN 0.751 nan 8.210 nan 0.000 0.457 76 A N 6.955 129.816 122.820 0.069 0.000 2.288 76 A HA 0.753 4.973 4.320 -0.166 0.000 0.320 76 A C -1.033 176.645 177.584 0.156 0.000 1.217 76 A CA -0.293 51.899 52.037 0.258 0.000 0.840 76 A CB 0.303 19.486 19.000 0.304 0.000 1.179 76 A HN 0.523 nan 8.150 nan 0.000 0.504 77 F N 0.916 120.975 119.950 0.182 0.000 2.420 77 F HA 0.429 4.852 4.527 -0.174 0.000 0.342 77 F C 0.675 176.206 175.800 -0.447 0.000 1.113 77 F CA -0.277 57.682 58.000 -0.069 0.000 1.059 77 F CB 1.787 40.741 39.000 -0.076 0.000 1.128 77 F HN 0.696 nan 8.300 nan 0.000 0.475 78 E N 3.169 123.027 120.200 -0.569 0.000 2.216 78 E HA 0.459 4.710 4.350 -0.166 0.000 0.279 78 E C -1.504 174.702 176.600 -0.657 0.000 0.997 78 E CA -0.391 55.414 56.400 -0.991 0.000 0.817 78 E CB 0.827 30.114 29.700 -0.687 0.000 1.096 78 E HN 0.389 nan 8.360 nan 0.000 0.393 79 F N 3.909 123.604 119.950 -0.424 0.000 2.541 79 F HA 0.352 4.779 4.527 -0.166 0.000 0.331 79 F C -1.232 174.484 175.800 -0.140 0.000 1.057 79 F CA -2.041 55.836 58.000 -0.205 0.000 0.975 79 F CB 1.278 40.179 39.000 -0.165 0.000 1.246 79 F HN 0.451 nan 8.300 nan 0.000 0.484 80 P HA -0.028 nan 4.420 nan 0.000 0.221 80 P C -0.831 176.502 177.300 0.056 0.000 1.150 80 P CA 1.267 64.394 63.100 0.045 0.000 0.800 80 P CB 0.077 31.796 31.700 0.033 0.000 0.787 81 D N -3.725 116.719 120.400 0.074 0.000 2.615 81 D HA 0.129 4.670 4.640 -0.166 0.000 0.267 81 D C 0.856 177.169 176.300 0.021 0.000 1.236 81 D CA -0.464 53.561 54.000 0.043 0.000 0.839 81 D CB -0.067 40.750 40.800 0.028 0.000 1.380 81 D HN -0.231 nan 8.370 nan 0.000 0.433 82 T N -2.661 111.892 114.554 -0.001 0.000 2.746 82 T HA -0.125 4.126 4.350 -0.166 0.000 0.267 82 T C 1.998 176.659 174.700 -0.064 0.000 1.039 82 T CA 1.427 63.504 62.100 -0.037 0.000 1.142 82 T CB -0.789 68.058 68.868 -0.035 0.000 0.866 82 T HN 0.575 nan 8.240 nan 0.000 0.444 83 A N 2.400 125.196 122.820 -0.040 0.000 1.908 83 A HA -0.094 4.127 4.320 -0.166 0.000 0.218 83 A C 2.759 180.304 177.584 -0.066 0.000 1.181 83 A CA 2.564 54.575 52.037 -0.043 0.000 0.627 83 A CB -1.250 17.738 19.000 -0.019 0.000 0.818 83 A HN 0.822 nan 8.150 nan 0.000 0.445 84 S N -0.590 115.078 115.700 -0.054 0.000 2.423 84 S HA -0.074 4.296 4.470 -0.166 0.000 0.231 84 S C 1.676 176.074 174.600 -0.337 0.000 1.014 84 S CA 1.223 59.385 58.200 -0.064 0.000 0.965 84 S CB -0.697 62.570 63.200 0.112 0.000 0.785 84 S HN 0.247 nan 8.310 nan 0.000 0.495 85 V N 2.663 122.317 119.914 -0.432 0.000 2.283 85 V HA -0.147 3.873 4.120 -0.166 0.000 0.243 85 V C 2.332 178.207 176.094 -0.365 0.000 1.039 85 V CA 2.216 64.108 62.300 -0.681 0.000 1.016 85 V CB -0.990 30.579 31.823 -0.423 0.000 0.650 85 V HN 0.381 nan 8.190 nan 0.000 0.449 86 D N -0.067 120.216 120.400 -0.196 0.000 2.123 86 D HA -0.161 4.380 4.640 -0.166 0.000 0.196 86 D C 2.262 178.541 176.300 -0.036 0.000 0.992 86 D CA 1.223 55.173 54.000 -0.084 0.000 0.833 86 D CB -0.192 40.571 40.800 -0.061 0.000 0.954 86 D HN 0.366 nan 8.370 nan 0.000 0.455 87 K N 0.028 120.383 120.400 -0.075 0.000 2.057 87 K HA -0.154 4.066 4.320 -0.166 0.000 0.207 87 K C 1.963 178.530 176.600 -0.055 0.000 1.049 87 K CA 0.953 57.213 56.287 -0.045 0.000 0.931 87 K CB -0.012 32.464 32.500 -0.040 0.000 0.714 87 K HN -0.074 nan 8.250 nan 0.000 0.440 88 K N 0.662 120.982 120.400 -0.134 0.000 2.062 88 K HA -0.159 4.061 4.320 -0.166 0.000 0.205 88 K C 1.913 178.468 176.600 -0.075 0.000 1.051 88 K CA 1.218 57.429 56.287 -0.126 0.000 0.941 88 K CB -0.529 31.822 32.500 -0.249 0.000 0.719 88 K HN 0.134 nan 8.250 nan 0.000 0.440 89 Y N 0.381 120.580 120.300 -0.169 0.000 2.128 89 Y HA -0.214 4.238 4.550 -0.164 0.000 0.284 89 Y C 1.945 177.828 175.900 -0.027 0.000 1.154 89 Y CA 2.204 60.257 58.100 -0.079 0.000 1.149 89 Y CB -0.579 37.841 38.460 -0.066 0.000 0.976 89 Y HN 0.126 nan 8.280 nan 0.000 0.505 90 A N 0.217 123.099 122.820 0.103 0.000 1.883 90 A HA -0.270 3.951 4.320 -0.166 0.000 0.217 90 A C 2.261 179.820 177.584 -0.042 0.000 1.186 90 A CA 1.974 54.034 52.037 0.038 0.000 0.624 90 A CB -1.025 18.012 19.000 0.062 0.000 0.822 90 A HN 0.673 nan 8.150 nan 0.000 0.444 91 E N -0.054 120.124 120.200 -0.037 0.000 2.038 91 E HA -0.197 4.054 4.350 -0.166 0.000 0.195 91 E C 2.011 178.594 176.600 -0.028 0.000 1.000 91 E CA 1.427 57.807 56.400 -0.034 0.000 0.803 91 E CB -0.253 29.427 29.700 -0.033 0.000 0.750 91 E HN 0.627 nan 8.360 nan 0.000 0.448 92 L N 0.495 121.692 121.223 -0.043 0.000 2.046 92 L HA -0.171 4.069 4.340 -0.166 0.000 0.208 92 L C 2.654 179.564 176.870 0.067 0.000 1.077 92 L CA 0.737 55.623 54.840 0.077 0.000 0.747 92 L CB -0.368 41.686 42.059 -0.007 0.000 0.896 92 L HN 0.105 nan 8.230 nan 0.000 0.432 93 V N -0.255 119.576 119.914 -0.138 0.000 2.343 93 V HA -0.279 3.741 4.120 -0.166 0.000 0.247 93 V C 2.075 178.114 176.094 -0.091 0.000 1.051 93 V CA 1.844 64.049 62.300 -0.157 0.000 1.036 93 V CB -0.508 31.139 31.823 -0.293 0.000 0.654 93 V HN 0.424 nan 8.190 nan 0.000 0.451 94 D N 0.613 120.969 120.400 -0.074 0.000 2.178 94 D HA -0.091 4.450 4.640 -0.166 0.000 0.201 94 D C 2.040 178.290 176.300 -0.082 0.000 0.980 94 D CA 1.510 55.474 54.000 -0.060 0.000 0.842 94 D CB -0.246 40.529 40.800 -0.040 0.000 0.948 94 D HN 0.464 nan 8.370 nan 0.000 0.472 95 A N -0.389 122.380 122.820 -0.086 0.000 2.239 95 A HA 0.340 4.560 4.320 -0.166 0.000 0.209 95 A C 1.802 179.159 177.584 -0.378 0.000 1.171 95 A CA 1.280 53.218 52.037 -0.166 0.000 0.768 95 A CB -0.304 18.664 19.000 -0.053 0.000 0.790 95 A HN 0.282 nan 8.150 nan 0.000 0.478 96 G N -2.780 105.850 108.800 -0.283 0.000 2.176 96 G HA2 -0.260 3.601 3.960 -0.166 0.000 0.232 96 G HA3 -0.260 3.601 3.960 -0.166 0.000 0.232 96 G C -0.018 174.701 174.900 -0.301 0.000 0.986 96 G CA 0.189 45.111 45.100 -0.297 0.000 0.643 96 G HN 0.402 nan 8.290 nan 0.000 0.522 97 Y N 0.933 121.224 120.300 -0.015 0.000 2.301 97 Y HA 0.529 4.977 4.550 -0.169 0.000 0.328 97 Y C 0.997 176.874 175.900 -0.038 0.000 1.242 97 Y CA -0.804 57.294 58.100 -0.005 0.000 1.323 97 Y CB 0.616 39.129 38.460 0.089 0.000 1.266 97 Y HN 0.202 nan 8.280 nan 0.000 0.527 98 E N 0.967 121.250 120.200 0.139 0.000 2.299 98 E HA 0.217 4.468 4.350 -0.166 0.000 0.272 98 E C -0.115 176.532 176.600 0.078 0.000 1.043 98 E CA -0.317 56.130 56.400 0.078 0.000 0.895 98 E CB 0.401 30.145 29.700 0.073 0.000 1.011 98 E HN 0.873 nan 8.360 nan 0.000 0.432 99 G N 2.976 111.807 108.800 0.050 0.000 2.327 99 G HA2 0.031 3.892 3.960 -0.166 0.000 0.302 99 G HA3 0.031 3.892 3.960 -0.166 0.000 0.302 99 G C 0.112 175.173 174.900 0.270 0.000 1.113 99 G CA -0.232 44.924 45.100 0.095 0.000 0.921 99 G HN 0.704 nan 8.290 nan 0.000 0.425 100 H N 2.623 121.835 119.070 0.237 0.000 2.370 100 H HA 0.305 4.763 4.556 -0.164 0.000 0.304 100 H C 0.404 175.842 175.328 0.183 0.000 1.055 100 H CA 0.943 57.096 56.048 0.175 0.000 1.373 100 H CB 0.211 30.055 29.762 0.137 0.000 1.423 100 H HN 0.310 nan 8.280 nan 0.000 0.533 101 L N 2.406 123.746 121.223 0.195 0.000 2.476 101 L HA 0.253 4.494 4.340 -0.166 0.000 0.269 101 L C -0.678 176.211 176.870 0.032 0.000 0.965 101 L CA -1.072 53.789 54.840 0.035 0.000 0.845 101 L CB 2.278 44.353 42.059 0.026 0.000 1.259 101 L HN 0.283 nan 8.230 nan 0.000 0.403 102 K N 2.377 122.687 120.400 -0.150 0.000 2.286 102 K HA 0.350 4.570 4.320 -0.166 0.000 0.256 102 K C -2.549 173.899 176.600 -0.253 0.000 0.999 102 K CA -1.462 54.490 56.287 -0.557 0.000 0.908 102 K CB -0.137 32.212 32.500 -0.251 0.000 0.981 102 K HN 0.099 nan 8.250 nan 0.000 0.500 103 P HA -0.045 nan 4.420 nan 0.000 0.264 103 P C -1.287 176.103 177.300 0.151 0.000 1.183 103 P CA 0.239 63.282 63.100 -0.095 0.000 0.763 103 P CB 0.073 31.665 31.700 -0.180 0.000 0.807 104 W N 2.042 123.277 121.300 -0.110 0.000 3.025 104 W HA 0.449 5.009 4.660 -0.167 0.000 0.343 104 W C -1.509 174.943 176.519 -0.111 0.000 1.246 104 W CA -0.803 56.478 57.345 -0.106 0.000 1.178 104 W CB 0.665 30.059 29.460 -0.110 0.000 1.463 104 W HN 0.026 nan 8.180 nan 0.000 0.578 105 N N 2.450 121.109 118.700 -0.068 0.000 2.645 105 N HA 0.419 5.060 4.740 -0.166 0.000 0.233 105 N C -0.047 175.257 175.510 -0.344 0.000 1.058 105 N CA -0.107 52.797 53.050 -0.243 0.000 0.942 105 N CB 1.181 39.611 38.487 -0.096 0.000 1.210 105 N HN 0.706 nan 8.380 nan 0.000 0.512 106 A N 1.178 123.463 122.820 -0.892 0.000 2.466 106 A HA 0.081 4.302 4.320 -0.166 0.000 0.238 106 A C 1.555 178.707 177.584 -0.720 0.000 1.074 106 A CA -0.372 51.004 52.037 -1.102 0.000 0.774 106 A CB 0.420 17.930 19.000 -2.483 0.000 1.015 106 A HN 0.420 nan 8.150 nan 0.000 0.498 107 V N 0.594 120.227 119.914 -0.469 0.000 2.688 107 V HA -0.234 3.786 4.120 -0.166 0.000 0.256 107 V C 1.681 177.748 176.094 -0.046 0.000 1.084 107 V CA 2.235 64.454 62.300 -0.136 0.000 1.103 107 V CB -1.107 30.747 31.823 0.052 0.000 0.688 107 V HN 1.055 nan 8.190 nan 0.000 0.480 108 W N -0.139 121.119 121.300 -0.070 0.000 3.405 108 W HA 0.540 5.100 4.660 -0.166 0.000 0.300 108 W C 1.208 177.684 176.519 -0.071 0.000 1.286 108 W CA -0.051 57.243 57.345 -0.085 0.000 1.762 108 W CB -0.895 28.482 29.460 -0.138 0.000 1.087 108 W HN 0.156 nan 8.180 nan 0.000 0.703 109 G N 0.861 109.580 108.800 -0.135 0.000 2.160 109 G HA2 -0.264 3.596 3.960 -0.166 0.000 0.244 109 G HA3 -0.264 3.596 3.960 -0.166 0.000 0.244 109 G C -0.131 174.728 174.900 -0.068 0.000 1.022 109 G CA 0.044 45.095 45.100 -0.081 0.000 0.741 109 G HN 0.499 nan 8.290 nan 0.000 0.508 110 Q N -1.547 118.131 119.800 -0.204 0.000 2.421 110 Q HA 0.623 4.863 4.340 -0.166 0.000 0.280 110 Q C -0.096 175.799 176.000 -0.176 0.000 1.085 110 Q CA -1.303 54.476 55.803 -0.040 0.000 0.807 110 Q CB 1.765 30.648 28.738 0.241 0.000 1.405 110 Q HN 0.179 nan 8.270 nan 0.000 0.419 111 R N 1.302 121.764 120.500 -0.063 0.000 2.401 111 R HA 0.254 4.495 4.340 -0.166 0.000 0.299 111 R C -1.895 174.337 176.300 -0.114 0.000 1.064 111 R CA 0.515 56.527 56.100 -0.146 0.000 1.000 111 R CB 0.073 30.320 30.300 -0.088 0.000 0.973 111 R HN 0.613 nan 8.270 nan 0.000 0.438 112 Y N 2.116 122.082 120.300 -0.556 0.000 2.512 112 Y HA 0.691 5.143 4.550 -0.164 0.000 0.348 112 Y C -0.906 174.733 175.900 -0.435 0.000 0.990 112 Y CA -0.362 57.402 58.100 -0.560 0.000 1.033 112 Y CB 2.416 40.239 38.460 -1.062 0.000 1.259 112 Y HN 0.809 nan 8.280 nan 0.000 0.461 113 A N 4.564 127.282 122.820 -0.171 0.000 2.594 113 A HA 0.818 5.039 4.320 -0.166 0.000 0.295 113 A C -2.033 175.684 177.584 0.221 0.000 1.071 113 A CA -0.589 51.497 52.037 0.082 0.000 0.685 113 A CB 1.220 20.163 19.000 -0.095 0.000 1.285 113 A HN 0.624 nan 8.150 nan 0.000 0.405 114 I N 1.635 122.458 120.570 0.422 0.000 2.533 114 I HA 0.611 4.682 4.170 -0.166 0.000 0.290 114 I C -0.224 176.165 176.117 0.452 0.000 1.056 114 I CA -1.008 60.546 61.300 0.423 0.000 1.057 114 I CB 2.106 40.426 38.000 0.533 0.000 1.240 114 I HN 0.688 nan 8.210 nan 0.000 0.423 115 V N 2.303 122.394 119.914 0.295 0.000 3.164 115 V HA 0.692 4.713 4.120 -0.166 0.000 0.313 115 V C -0.927 175.216 176.094 0.082 0.000 1.188 115 V CA -0.875 61.551 62.300 0.209 0.000 1.058 115 V CB 2.326 34.243 31.823 0.157 0.000 1.110 115 V HN 0.598 nan 8.190 nan 0.000 0.453 116 K N 1.521 121.923 120.400 0.003 0.000 2.316 116 K HA 0.457 4.678 4.320 -0.166 0.000 0.251 116 K C -1.212 175.142 176.600 -0.410 0.000 0.934 116 K CA -0.501 55.699 56.287 -0.146 0.000 0.802 116 K CB 2.175 34.623 32.500 -0.087 0.000 1.171 116 K HN 1.058 nan 8.250 nan 0.000 0.426 117 D N 1.656 121.663 120.400 -0.656 0.000 2.414 117 D HA 0.112 4.653 4.640 -0.166 0.000 0.251 117 D C -1.796 174.189 176.300 -0.526 0.000 1.252 117 D CA -1.692 51.542 54.000 -1.277 0.000 0.999 117 D CB 0.089 40.232 40.800 -1.095 0.000 1.093 117 D HN 0.083 nan 8.370 nan 0.000 0.515 118 P HA -0.073 nan 4.420 nan 0.000 0.221 118 P C 0.169 177.475 177.300 0.010 0.000 1.145 118 P CA 1.129 64.203 63.100 -0.043 0.000 0.795 118 P CB 0.128 31.863 31.700 0.059 0.000 0.775 119 D N -1.899 118.512 120.400 0.018 0.000 2.368 119 D HA 0.155 4.695 4.640 -0.166 0.000 0.218 119 D C 1.269 177.613 176.300 0.074 0.000 1.112 119 D CA 0.464 54.516 54.000 0.087 0.000 0.834 119 D CB 0.116 41.010 40.800 0.156 0.000 0.953 119 D HN 0.125 nan 8.370 nan 0.000 0.505 120 G N 1.622 110.426 108.800 0.006 0.000 2.159 120 G HA2 -0.247 3.614 3.960 -0.166 0.000 0.256 120 G HA3 -0.247 3.614 3.960 -0.166 0.000 0.256 120 G C 0.282 175.163 174.900 -0.032 0.000 0.977 120 G CA -0.396 44.702 45.100 -0.004 0.000 0.652 120 G HN 0.208 nan 8.290 nan 0.000 0.531 121 N N 0.072 118.750 118.700 -0.036 0.000 2.530 121 N HA 0.365 5.006 4.740 -0.166 0.000 0.273 121 N C 0.455 175.825 175.510 -0.233 0.000 1.173 121 N CA -0.098 52.888 53.050 -0.107 0.000 0.967 121 N CB 1.724 40.235 38.487 0.039 0.000 1.109 121 N HN 0.076 nan 8.380 nan 0.000 0.453 122 V N 2.262 121.939 119.914 -0.395 0.000 2.488 122 V HA 0.150 4.171 4.120 -0.166 0.000 0.277 122 V C 0.288 176.255 176.094 -0.211 0.000 1.046 122 V CA -0.324 61.740 62.300 -0.394 0.000 0.986 122 V CB 1.158 32.528 31.823 -0.755 0.000 0.989 122 V HN 0.282 nan 8.190 nan 0.000 0.475 123 V N 4.688 124.589 119.914 -0.022 0.000 2.444 123 V HA 0.425 4.445 4.120 -0.166 0.000 0.294 123 V C -0.656 175.562 176.094 0.206 0.000 1.022 123 V CA -0.853 61.553 62.300 0.178 0.000 0.850 123 V CB 1.951 33.951 31.823 0.295 0.000 0.992 123 V HN 0.821 nan 8.190 nan 0.000 0.426 124 D N 4.759 125.308 120.400 0.248 0.000 2.175 124 D HA 0.637 5.178 4.640 -0.166 0.000 0.248 124 D C -0.455 175.961 176.300 0.193 0.000 1.047 124 D CA -0.051 54.046 54.000 0.161 0.000 0.883 124 D CB 1.992 42.902 40.800 0.183 0.000 1.180 124 D HN 0.317 nan 8.370 nan 0.000 0.438 125 L N 2.577 123.791 121.223 -0.014 0.000 2.356 125 L HA 0.630 4.871 4.340 -0.166 0.000 0.277 125 L C -0.592 176.212 176.870 -0.109 0.000 0.996 125 L CA -1.068 53.832 54.840 0.098 0.000 0.822 125 L CB 0.727 42.758 42.059 -0.046 0.000 1.256 125 L HN 0.352 nan 8.230 nan 0.000 0.413 126 F N 1.417 121.378 119.950 0.018 0.000 2.686 126 F HA 0.980 5.407 4.527 -0.166 0.000 0.311 126 F C -1.178 174.727 175.800 0.176 0.000 1.128 126 F CA -1.007 56.978 58.000 -0.024 0.000 0.946 126 F CB 1.832 40.848 39.000 0.027 0.000 1.336 126 F HN 0.502 nan 8.300 nan 0.000 0.457 127 A N 1.590 124.587 122.820 0.294 0.000 2.566 127 A HA 0.822 5.042 4.320 -0.166 0.000 0.297 127 A C -3.343 174.394 177.584 0.256 0.000 1.059 127 A CA -1.877 50.277 52.037 0.194 0.000 0.691 127 A CB 1.477 20.530 19.000 0.088 0.000 1.282 127 A HN 0.500 nan 8.150 nan 0.000 0.401 128 P HA 0.346 nan 4.420 nan 0.000 0.269 128 P C -0.096 177.256 177.300 0.087 0.000 1.209 128 P CA -0.042 63.158 63.100 0.168 0.000 0.776 128 P CB 0.437 32.223 31.700 0.144 0.000 0.876 129 L N 0.000 121.252 121.223 0.049 0.000 2.949 129 L HA 0.000 4.241 4.340 -0.166 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502