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 1nqv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 Q N 4.444 124.243 119.800 -0.002 0.000 2.288 2 Q HA 0.566 4.906 4.340 -0.000 0.000 0.258 2 Q C -1.083 174.907 176.000 -0.017 0.000 0.957 2 Q CA 0.167 55.947 55.803 -0.037 0.000 0.919 2 Q CB 1.303 30.051 28.738 0.017 0.000 1.185 2 Q HN 0.555 nan 8.270 nan 0.000 0.408 3 I N 2.959 123.463 120.570 -0.110 0.000 2.436 3 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 3 I C -1.179 174.861 176.117 -0.129 0.000 1.010 3 I CA -0.876 60.400 61.300 -0.039 0.000 1.098 3 I CB 1.092 39.077 38.000 -0.026 0.000 1.266 3 I HN 0.527 nan 8.210 nan 0.000 0.434 4 Y N 4.690 124.991 120.300 0.001 0.000 2.364 4 Y HA 0.510 5.060 4.550 -0.000 0.000 0.340 4 Y C 0.007 175.917 175.900 0.017 0.000 0.975 4 Y CA -0.632 57.470 58.100 0.003 0.000 1.089 4 Y CB 1.787 40.241 38.460 -0.010 0.000 1.192 4 Y HN 0.550 nan 8.280 nan 0.000 0.454 5 E N 0.736 121.036 120.200 0.167 0.000 2.430 5 E HA 0.748 5.098 4.350 -0.000 0.000 0.279 5 E C -1.200 175.467 176.600 0.111 0.000 1.003 5 E CA -1.517 54.957 56.400 0.123 0.000 0.801 5 E CB 1.895 31.642 29.700 0.079 0.000 1.313 5 E HN 0.702 nan 8.360 nan 0.000 0.459 6 G N 1.216 110.074 108.800 0.097 0.000 2.372 6 G HA2 0.413 4.373 3.960 -0.000 0.000 0.323 6 G HA3 0.413 4.373 3.960 -0.000 0.000 0.323 6 G C -0.378 174.559 174.900 0.061 0.000 1.152 6 G CA -0.831 44.320 45.100 0.085 0.000 0.906 6 G HN 0.578 nan 8.290 nan 0.000 0.460 7 K N 1.011 121.445 120.400 0.057 0.000 2.132 7 K HA 0.330 4.650 4.320 -0.000 0.000 0.240 7 K C 0.024 176.651 176.600 0.045 0.000 1.036 7 K CA -0.643 55.675 56.287 0.051 0.000 0.888 7 K CB 0.993 33.524 32.500 0.052 0.000 1.071 7 K HN 0.319 nan 8.250 nan 0.000 0.502 8 L N 0.701 121.957 121.223 0.055 0.000 2.769 8 L HA 0.098 4.438 4.340 -0.000 0.000 0.240 8 L C 0.115 177.055 176.870 0.116 0.000 1.163 8 L CA -0.450 54.412 54.840 0.038 0.000 0.962 8 L CB 0.426 42.518 42.059 0.055 0.000 1.258 8 L HN 0.765 nan 8.230 nan 0.000 0.513 9 T N -2.201 112.420 114.554 0.112 0.000 2.806 9 T HA 0.530 4.880 4.350 -0.000 0.000 0.290 9 T C 0.698 175.464 174.700 0.109 0.000 0.966 9 T CA -0.335 61.840 62.100 0.126 0.000 1.060 9 T CB 2.506 71.427 68.868 0.087 0.000 0.927 9 T HN 0.126 nan 8.240 nan 0.000 0.485 10 A N 1.761 124.660 122.820 0.132 0.000 2.500 10 A HA 0.318 4.638 4.320 -0.000 0.000 0.267 10 A C 0.670 178.328 177.584 0.125 0.000 1.290 10 A CA -0.518 51.612 52.037 0.156 0.000 0.928 10 A CB -0.497 18.624 19.000 0.202 0.000 1.066 10 A HN 0.945 nan 8.150 nan 0.000 0.516 11 E N 0.206 120.456 120.200 0.084 0.000 2.558 11 E HA 0.236 4.586 4.350 -0.000 0.000 0.255 11 E C 1.297 177.918 176.600 0.035 0.000 0.968 11 E CA 0.928 57.362 56.400 0.057 0.000 0.939 11 E CB -0.111 29.614 29.700 0.042 0.000 0.921 11 E HN 0.822 nan 8.360 nan 0.000 0.477 12 G N 3.791 112.604 108.800 0.023 0.000 2.212 12 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.266 12 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.266 12 G C 0.253 175.121 174.900 -0.054 0.000 0.978 12 G CA 0.344 45.439 45.100 -0.009 0.000 0.632 12 G HN 0.495 nan 8.290 nan 0.000 0.537 13 L N 0.159 121.343 121.223 -0.066 0.000 2.417 13 L HA 0.595 4.935 4.340 -0.000 0.000 0.268 13 L C 0.934 177.563 176.870 -0.402 0.000 1.158 13 L CA -0.466 54.217 54.840 -0.262 0.000 0.819 13 L CB 0.845 42.743 42.059 -0.268 0.000 1.112 13 L HN 0.143 nan 8.230 nan 0.000 0.458 14 R N 2.568 122.705 120.500 -0.605 0.000 2.480 14 R HA 0.574 4.914 4.340 -0.000 0.000 0.306 14 R C -1.493 174.408 176.300 -0.666 0.000 0.958 14 R CA -0.392 55.443 56.100 -0.442 0.000 0.861 14 R CB 1.526 31.695 30.300 -0.219 0.000 1.171 14 R HN 0.271 nan 8.270 nan 0.000 0.445 15 F N 0.224 120.154 119.950 -0.033 0.000 2.532 15 F HA 0.570 5.097 4.527 0.000 0.000 0.321 15 F C 0.955 176.734 175.800 -0.035 0.000 1.089 15 F CA -0.958 57.016 58.000 -0.043 0.000 0.926 15 F CB 2.218 41.186 39.000 -0.054 0.000 1.168 15 F HN 0.528 nan 8.300 nan 0.000 0.459 16 G N 2.837 111.724 108.800 0.144 0.000 2.343 16 G HA2 0.688 4.648 3.960 -0.000 0.000 0.319 16 G HA3 0.688 4.648 3.960 -0.000 0.000 0.319 16 G C -1.105 173.839 174.900 0.074 0.000 1.126 16 G CA -0.515 44.631 45.100 0.078 0.000 0.889 16 G HN 0.579 nan 8.290 nan 0.000 0.457 17 I N 1.931 122.529 120.570 0.046 0.000 2.406 17 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 17 I C -0.569 175.556 176.117 0.014 0.000 0.999 17 I CA -0.972 60.341 61.300 0.020 0.000 1.124 17 I CB 2.432 40.437 38.000 0.008 0.000 1.289 17 I HN 0.055 nan 8.210 nan 0.000 0.441 18 V N 5.633 125.551 119.914 0.006 0.000 2.357 18 V HA 0.697 4.817 4.120 -0.000 0.000 0.284 18 V C 0.066 176.163 176.094 0.005 0.000 1.018 18 V CA -0.440 61.864 62.300 0.007 0.000 0.841 18 V CB 1.399 33.223 31.823 0.002 0.000 0.991 18 V HN 0.815 nan 8.190 nan 0.000 0.437 19 A N 3.888 126.717 122.820 0.016 0.000 2.330 19 A HA 0.821 5.141 4.320 -0.000 0.000 0.313 19 A C 0.139 177.748 177.584 0.043 0.000 1.124 19 A CA -0.530 51.521 52.037 0.023 0.000 0.774 19 A CB 1.403 20.418 19.000 0.026 0.000 1.198 19 A HN 0.886 nan 8.150 nan 0.000 0.465 20 S N 1.915 117.648 115.700 0.055 0.000 2.617 20 S HA 0.423 4.893 4.470 -0.000 0.000 0.269 20 S C 0.712 175.385 174.600 0.121 0.000 1.292 20 S CA -0.674 57.581 58.200 0.092 0.000 1.010 20 S CB 1.237 64.500 63.200 0.105 0.000 0.944 20 S HN 0.710 nan 8.310 nan 0.000 0.536 21 R N -0.629 119.956 120.500 0.142 0.000 2.223 21 R HA 0.231 4.571 4.340 -0.000 0.000 0.198 21 R C -0.045 176.373 176.300 0.196 0.000 0.984 21 R CA -0.091 56.092 56.100 0.138 0.000 1.018 21 R CB -0.060 30.283 30.300 0.072 0.000 0.945 21 R HN 0.625 nan 8.270 nan 0.000 0.479 22 F N 3.203 123.211 119.950 0.096 0.000 2.608 22 F HA -0.095 4.432 4.527 -0.000 0.000 0.380 22 F C 0.464 176.324 175.800 0.099 0.000 1.083 22 F CA 0.540 58.601 58.000 0.103 0.000 1.266 22 F CB 0.379 39.435 39.000 0.094 0.000 1.076 22 F HN 0.183 nan 8.300 nan 0.000 0.574 23 N N 3.443 122.230 118.700 0.145 0.000 2.740 23 N HA -0.299 4.441 4.740 -0.000 0.000 0.248 23 N C 1.179 176.721 175.510 0.054 0.000 1.062 23 N CA 1.144 54.261 53.050 0.113 0.000 0.704 23 N CB -1.460 37.161 38.487 0.223 0.000 0.968 23 N HN 0.852 nan 8.380 nan 0.000 0.547 24 H N -1.081 118.000 119.070 0.018 0.000 2.457 24 H HA 0.004 4.560 4.556 -0.000 0.000 0.297 24 H C 1.697 177.033 175.328 0.014 0.000 1.092 24 H CA 1.485 57.544 56.048 0.019 0.000 1.309 24 H CB -0.157 29.606 29.762 0.002 0.000 1.382 24 H HN 0.374 nan 8.280 nan 0.000 0.535 25 A N 1.524 123.903 122.820 -0.735 0.000 2.019 25 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 25 A C 2.700 180.182 177.584 -0.170 0.000 1.164 25 A CA 1.185 52.933 52.037 -0.481 0.000 0.644 25 A CB -0.528 18.228 19.000 -0.406 0.000 0.805 25 A HN 0.431 nan 8.150 nan 0.000 0.449 26 L N -1.509 119.652 121.223 -0.103 0.000 2.286 26 L HA -0.006 4.334 4.340 -0.000 0.000 0.203 26 L C 2.378 179.249 176.870 0.002 0.000 1.068 26 L CA 0.374 55.195 54.840 -0.032 0.000 0.811 26 L CB -0.473 41.580 42.059 -0.010 0.000 0.989 26 L HN 0.159 nan 8.230 nan 0.000 0.467 27 V N 0.279 120.209 119.914 0.026 0.000 2.392 27 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 27 V C 2.013 178.136 176.094 0.048 0.000 1.059 27 V CA 1.919 64.246 62.300 0.046 0.000 1.051 27 V CB -0.563 31.308 31.823 0.080 0.000 0.658 27 V HN 0.424 nan 8.190 nan 0.000 0.455 28 D N -0.244 120.191 120.400 0.059 0.000 2.178 28 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 28 D C 2.383 178.709 176.300 0.044 0.000 0.980 28 D CA 0.816 54.855 54.000 0.065 0.000 0.842 28 D CB -0.235 40.623 40.800 0.096 0.000 0.948 28 D HN 0.336 nan 8.370 nan 0.000 0.472 29 R N 0.247 120.764 120.500 0.029 0.000 2.090 29 R HA 0.042 4.382 4.340 -0.000 0.000 0.228 29 R C 2.529 178.854 176.300 0.042 0.000 1.110 29 R CA 0.241 56.358 56.100 0.029 0.000 0.973 29 R CB -0.874 29.436 30.300 0.015 0.000 0.869 29 R HN 0.316 nan 8.270 nan 0.000 0.440 30 L N 0.395 121.639 121.223 0.036 0.000 2.083 30 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 30 L C 2.456 179.349 176.870 0.038 0.000 1.083 30 L CA 0.937 55.799 54.840 0.038 0.000 0.752 30 L CB -0.628 41.441 42.059 0.015 0.000 0.899 30 L HN -0.090 nan 8.230 nan 0.000 0.433 31 V N -0.011 119.923 119.914 0.032 0.000 2.358 31 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 31 V C 2.367 178.482 176.094 0.034 0.000 1.047 31 V CA 1.711 64.026 62.300 0.025 0.000 1.035 31 V CB -0.477 31.363 31.823 0.029 0.000 0.658 31 V HN 0.442 nan 8.190 nan 0.000 0.452 32 E N 0.435 120.664 120.200 0.048 0.000 2.070 32 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 32 E C 2.317 178.975 176.600 0.097 0.000 1.004 32 E CA 1.467 57.903 56.400 0.061 0.000 0.805 32 E CB -0.557 29.178 29.700 0.058 0.000 0.744 32 E HN 0.646 nan 8.360 nan 0.000 0.451 33 G N 0.833 109.711 108.800 0.131 0.000 2.402 33 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 33 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 33 G C 1.671 176.680 174.900 0.182 0.000 1.162 33 G CA 0.806 46.072 45.100 0.277 0.000 0.777 33 G HN 0.354 nan 8.290 nan 0.000 0.539 34 A N 0.806 123.646 122.820 0.034 0.000 1.877 34 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 34 A C 2.402 179.894 177.584 -0.154 0.000 1.186 34 A CA 1.288 53.257 52.037 -0.114 0.000 0.620 34 A CB -0.356 18.587 19.000 -0.096 0.000 0.822 34 A HN 0.369 nan 8.150 nan 0.000 0.443 35 I N -0.397 120.136 120.570 -0.061 0.000 2.252 35 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 35 I C 2.312 178.407 176.117 -0.036 0.000 1.102 35 I CA 1.814 63.084 61.300 -0.050 0.000 1.385 35 I CB -0.435 37.563 38.000 -0.004 0.000 1.064 35 I HN 0.389 nan 8.210 nan 0.000 0.414 36 D N 0.407 120.825 120.400 0.029 0.000 2.104 36 D HA -0.247 4.393 4.640 -0.000 0.000 0.194 36 D C 2.327 178.653 176.300 0.044 0.000 0.994 36 D CA 1.403 55.458 54.000 0.093 0.000 0.830 36 D CB -0.207 40.723 40.800 0.217 0.000 0.959 36 D HN 0.382 nan 8.370 nan 0.000 0.452 37 C N -0.264 118.927 119.300 -0.183 0.000 2.413 37 C HA -0.119 4.341 4.460 -0.000 0.000 0.276 37 C C 2.789 177.633 174.990 -0.242 0.000 1.236 37 C CA 0.708 59.395 59.018 -0.551 0.000 1.735 37 C CB -1.421 25.490 27.740 -1.383 0.000 2.031 37 C HN 0.437 nan 8.230 nan 0.000 0.474 38 I N 0.268 120.661 120.570 -0.295 0.000 2.142 38 I HA -0.174 3.996 4.170 -0.000 0.000 0.240 38 I C 2.536 178.628 176.117 -0.042 0.000 1.078 38 I CA 1.760 62.915 61.300 -0.242 0.000 1.343 38 I CB -0.536 37.278 38.000 -0.310 0.000 1.046 38 I HN 0.199 nan 8.210 nan 0.000 0.405 39 V N 0.682 120.586 119.914 -0.018 0.000 2.295 39 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 39 V C 2.389 178.501 176.094 0.031 0.000 1.049 39 V CA 1.817 64.131 62.300 0.023 0.000 1.024 39 V CB -0.696 31.142 31.823 0.024 0.000 0.648 39 V HN 0.362 nan 8.190 nan 0.000 0.447 40 R N -1.062 119.456 120.500 0.029 0.000 2.307 40 R HA -0.019 4.321 4.340 -0.000 0.000 0.199 40 R C 1.592 177.829 176.300 -0.104 0.000 1.000 40 R CA 0.525 56.618 56.100 -0.012 0.000 1.023 40 R CB -0.184 30.122 30.300 0.011 0.000 0.908 40 R HN 0.623 nan 8.270 nan 0.000 0.473 41 H N -1.024 118.026 119.070 -0.032 0.000 2.533 41 H HA 0.148 4.704 4.556 -0.000 0.000 0.271 41 H C 1.165 176.493 175.328 0.000 0.000 1.000 41 H CA 0.729 56.759 56.048 -0.030 0.000 1.149 41 H CB 0.796 30.505 29.762 -0.089 0.000 1.375 41 H HN 0.419 nan 8.280 nan 0.000 0.582 42 G N -0.437 108.413 108.800 0.084 0.000 2.176 42 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.232 42 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.232 42 G C 0.790 175.741 174.900 0.085 0.000 0.986 42 G CA -0.108 45.034 45.100 0.070 0.000 0.643 42 G HN 0.707 nan 8.290 nan 0.000 0.522 43 G N -0.126 108.740 108.800 0.110 0.000 2.503 43 G HA2 0.537 4.497 3.960 -0.000 0.000 0.257 43 G HA3 0.537 4.497 3.960 -0.000 0.000 0.257 43 G C 0.198 175.155 174.900 0.095 0.000 1.214 43 G CA -0.487 44.698 45.100 0.141 0.000 0.839 43 G HN 0.490 nan 8.290 nan 0.000 0.559 44 R N 0.580 121.131 120.500 0.086 0.000 2.410 44 R HA 0.176 4.516 4.340 -0.000 0.000 0.288 44 R C 1.081 177.421 176.300 0.066 0.000 1.051 44 R CA -0.329 55.807 56.100 0.060 0.000 1.021 44 R CB 1.422 31.747 30.300 0.042 0.000 1.032 44 R HN 0.807 nan 8.270 nan 0.000 0.481 45 E N 1.488 121.718 120.200 0.049 0.000 2.204 45 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 45 E C 0.576 177.202 176.600 0.043 0.000 0.989 45 E CA 1.394 57.822 56.400 0.046 0.000 0.824 45 E CB -0.010 29.710 29.700 0.033 0.000 0.756 45 E HN 0.593 nan 8.360 nan 0.000 0.477 46 E N 0.689 120.911 120.200 0.036 0.000 2.268 46 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 46 E C 0.760 177.377 176.600 0.029 0.000 0.995 46 E CA 1.200 57.617 56.400 0.028 0.000 0.836 46 E CB -0.050 29.662 29.700 0.020 0.000 0.763 46 E HN 0.309 nan 8.360 nan 0.000 0.491 47 D N -0.193 120.231 120.400 0.040 0.000 2.328 47 D HA 0.103 4.743 4.640 -0.000 0.000 0.221 47 D C -0.063 176.275 176.300 0.063 0.000 1.072 47 D CA 0.168 54.187 54.000 0.033 0.000 0.850 47 D CB 0.285 41.099 40.800 0.024 0.000 0.922 47 D HN 0.193 nan 8.370 nan 0.000 0.516 48 I N 0.598 121.216 120.570 0.081 0.000 2.359 48 I HA 0.140 4.310 4.170 -0.000 0.000 0.294 48 I C 0.154 176.306 176.117 0.059 0.000 0.987 48 I CA -0.146 61.215 61.300 0.101 0.000 1.225 48 I CB 1.791 39.845 38.000 0.090 0.000 1.366 48 I HN -0.355 nan 8.210 nan 0.000 0.466 49 T N 7.161 121.749 114.554 0.056 0.000 2.770 49 T HA 0.437 4.787 4.350 -0.000 0.000 0.283 49 T C -0.585 174.136 174.700 0.035 0.000 0.988 49 T CA -0.368 61.753 62.100 0.035 0.000 0.957 49 T CB 1.209 70.091 68.868 0.023 0.000 0.930 49 T HN 0.219 nan 8.240 nan 0.000 0.443 50 L N 5.501 126.740 121.223 0.027 0.000 2.296 50 L HA 0.733 5.073 4.340 -0.000 0.000 0.286 50 L C -1.043 175.838 176.870 0.019 0.000 1.023 50 L CA -0.445 54.409 54.840 0.023 0.000 0.812 50 L CB 1.183 43.255 42.059 0.022 0.000 1.223 50 L HN 0.408 nan 8.230 nan 0.000 0.421 51 V N 5.968 125.893 119.914 0.018 0.000 2.409 51 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 51 V C -0.020 176.086 176.094 0.020 0.000 1.020 51 V CA -0.665 61.645 62.300 0.017 0.000 0.848 51 V CB 1.587 33.418 31.823 0.014 0.000 0.990 51 V HN 0.712 nan 8.190 nan 0.000 0.430 52 R N 3.183 123.696 120.500 0.022 0.000 2.368 52 R HA 0.804 5.144 4.340 -0.000 0.000 0.302 52 R C -0.681 175.640 176.300 0.035 0.000 1.002 52 R CA -0.539 55.578 56.100 0.028 0.000 0.929 52 R CB 2.033 32.348 30.300 0.025 0.000 1.073 52 R HN 0.650 nan 8.270 nan 0.000 0.464 53 V N 0.002 119.945 119.914 0.047 0.000 3.102 53 V HA 0.462 4.582 4.120 -0.000 0.000 0.312 53 V C -2.462 173.684 176.094 0.087 0.000 1.135 53 V CA -2.279 60.057 62.300 0.060 0.000 1.022 53 V CB 2.349 34.205 31.823 0.056 0.000 1.056 53 V HN 0.450 nan 8.190 nan 0.000 0.436 54 P HA 0.156 nan 4.420 nan 0.000 0.214 54 P C 0.624 178.044 177.300 0.201 0.000 1.163 54 P CA 2.084 65.269 63.100 0.142 0.000 0.883 54 P CB 0.011 31.797 31.700 0.144 0.000 0.788 55 G N -2.890 106.025 108.800 0.192 0.000 2.766 55 G HA2 0.328 4.288 3.960 -0.000 0.000 0.288 55 G HA3 0.328 4.288 3.960 -0.000 0.000 0.288 55 G C 0.560 175.537 174.900 0.128 0.000 1.408 55 G CA -0.129 45.085 45.100 0.190 0.000 0.852 55 G HN -0.202 nan 8.290 nan 0.000 0.487 56 S N -0.623 115.119 115.700 0.070 0.000 2.400 56 S HA -0.126 4.344 4.470 -0.000 0.000 0.232 56 S C 1.598 176.233 174.600 0.060 0.000 1.025 56 S CA 1.340 59.559 58.200 0.031 0.000 0.993 56 S CB -0.298 62.882 63.200 -0.032 0.000 0.808 56 S HN 0.586 nan 8.310 nan 0.000 0.478 57 W N 2.268 123.527 121.300 -0.068 0.000 2.325 57 W HA -0.185 4.475 4.660 -0.000 0.000 0.299 57 W C 1.023 177.532 176.519 -0.017 0.000 1.215 57 W CA 1.563 58.878 57.345 -0.050 0.000 1.244 57 W CB -0.150 29.283 29.460 -0.045 0.000 1.140 57 W HN 0.321 nan 8.180 nan 0.000 0.523 58 E N 0.094 120.347 120.200 0.089 0.000 2.478 58 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 58 E C 1.908 178.486 176.600 -0.037 0.000 1.045 58 E CA 0.348 56.762 56.400 0.024 0.000 0.868 58 E CB -0.392 29.384 29.700 0.126 0.000 0.885 58 E HN 0.298 nan 8.360 nan 0.000 0.505 59 I N 1.244 121.787 120.570 -0.045 0.000 2.179 59 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 59 I C -0.810 175.267 176.117 -0.068 0.000 1.088 59 I CA 1.097 62.373 61.300 -0.040 0.000 1.357 59 I CB -1.068 36.915 38.000 -0.028 0.000 1.051 59 I HN 0.120 nan 8.210 nan 0.000 0.409 60 P HA -0.179 nan 4.420 nan 0.000 0.214 60 P C 2.014 179.253 177.300 -0.100 0.000 1.163 60 P CA 1.218 64.245 63.100 -0.121 0.000 0.883 60 P CB -0.003 31.581 31.700 -0.192 0.000 0.788 61 V N -0.314 119.532 119.914 -0.114 0.000 2.407 61 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 61 V C 2.140 178.210 176.094 -0.040 0.000 1.055 61 V CA 2.389 64.646 62.300 -0.072 0.000 1.049 61 V CB -1.355 30.431 31.823 -0.063 0.000 0.662 61 V HN 0.053 nan 8.190 nan 0.000 0.455 62 A N -0.431 122.370 122.820 -0.031 0.000 1.897 62 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 62 A C 2.406 179.980 177.584 -0.016 0.000 1.181 62 A CA 1.752 53.781 52.037 -0.014 0.000 0.620 62 A CB -0.873 18.125 19.000 -0.004 0.000 0.821 62 A HN 0.751 nan 8.150 nan 0.000 0.443 63 A N -0.308 122.497 122.820 -0.024 0.000 1.933 63 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 63 A C 2.362 179.932 177.584 -0.023 0.000 1.175 63 A CA 1.874 53.899 52.037 -0.020 0.000 0.628 63 A CB -1.324 17.663 19.000 -0.022 0.000 0.814 63 A HN 0.713 nan 8.150 nan 0.000 0.444 64 G N -0.477 108.304 108.800 -0.031 0.000 2.422 64 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 64 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 64 G C 1.395 176.282 174.900 -0.021 0.000 1.146 64 G CA 1.020 46.103 45.100 -0.030 0.000 0.769 64 G HN 0.489 nan 8.290 nan 0.000 0.547 65 E N 0.331 120.520 120.200 -0.017 0.000 2.072 65 E HA 0.039 4.389 4.350 -0.000 0.000 0.190 65 E C 2.708 179.301 176.600 -0.011 0.000 0.982 65 E CA 0.249 56.642 56.400 -0.012 0.000 0.803 65 E CB -0.330 29.365 29.700 -0.008 0.000 0.755 65 E HN 0.411 nan 8.360 nan 0.000 0.453 66 L N 0.465 121.681 121.223 -0.011 0.000 2.027 66 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 66 L C 2.449 179.310 176.870 -0.015 0.000 1.074 66 L CA 1.094 55.928 54.840 -0.009 0.000 0.745 66 L CB -0.496 41.560 42.059 -0.004 0.000 0.898 66 L HN 0.059 nan 8.230 nan 0.000 0.433 67 A N -0.185 122.624 122.820 -0.018 0.000 2.070 67 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 67 A C 2.259 179.830 177.584 -0.021 0.000 1.159 67 A CA 1.220 53.243 52.037 -0.024 0.000 0.656 67 A CB -0.467 18.517 19.000 -0.027 0.000 0.800 67 A HN 0.342 nan 8.150 nan 0.000 0.453 68 R N -0.149 120.340 120.500 -0.017 0.000 2.276 68 R HA 0.031 4.371 4.340 -0.000 0.000 0.203 68 R C -0.034 176.258 176.300 -0.014 0.000 1.017 68 R CA 0.366 56.458 56.100 -0.014 0.000 1.010 68 R CB -0.023 30.269 30.300 -0.012 0.000 0.900 68 R HN 0.395 nan 8.270 nan 0.000 0.469 69 K N 1.205 121.595 120.400 -0.017 0.000 2.379 69 K HA -0.044 4.276 4.320 -0.000 0.000 0.284 69 K C 0.713 177.300 176.600 -0.022 0.000 1.044 69 K CA 0.013 56.289 56.287 -0.018 0.000 0.974 69 K CB 1.043 33.532 32.500 -0.018 0.000 0.962 69 K HN 0.094 nan 8.250 nan 0.000 0.474 70 E N 2.411 122.600 120.200 -0.019 0.000 2.268 70 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 70 E C 0.358 176.940 176.600 -0.030 0.000 0.995 70 E CA 1.308 57.696 56.400 -0.020 0.000 0.836 70 E CB 0.270 29.962 29.700 -0.014 0.000 0.763 70 E HN 0.606 nan 8.360 nan 0.000 0.491 71 D N 0.098 120.477 120.400 -0.034 0.000 2.395 71 D HA 0.032 4.672 4.640 -0.000 0.000 0.226 71 D C 0.122 176.381 176.300 -0.068 0.000 1.146 71 D CA -0.119 53.853 54.000 -0.047 0.000 0.830 71 D CB 0.025 40.803 40.800 -0.037 0.000 0.958 71 D HN 0.043 nan 8.370 nan 0.000 0.501 72 I N 1.417 121.946 120.570 -0.070 0.000 2.362 72 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 72 I C 0.420 176.465 176.117 -0.120 0.000 0.994 72 I CA -0.493 60.750 61.300 -0.095 0.000 1.158 72 I CB 1.988 39.954 38.000 -0.057 0.000 1.315 72 I HN -0.186 nan 8.210 nan 0.000 0.451 73 D N 4.693 124.968 120.400 -0.208 0.000 2.271 73 D HA 0.201 4.841 4.640 -0.000 0.000 0.206 73 D C 0.647 176.846 176.300 -0.168 0.000 0.967 73 D CA 0.754 54.634 54.000 -0.201 0.000 0.867 73 D CB 1.116 41.734 40.800 -0.303 0.000 0.960 73 D HN 0.611 nan 8.370 nan 0.000 0.509 74 A N -0.083 122.653 122.820 -0.141 0.000 2.612 74 A HA 0.535 4.855 4.320 -0.000 0.000 0.293 74 A C -1.383 176.232 177.584 0.051 0.000 1.075 74 A CA -0.574 51.441 52.037 -0.038 0.000 0.680 74 A CB 1.549 20.572 19.000 0.039 0.000 1.279 74 A HN -0.112 nan 8.150 nan 0.000 0.411 75 V N 1.450 121.380 119.914 0.026 0.000 2.555 75 V HA 0.535 4.655 4.120 -0.000 0.000 0.302 75 V C -0.614 175.498 176.094 0.031 0.000 1.038 75 V CA -0.288 62.035 62.300 0.037 0.000 0.887 75 V CB 1.634 33.460 31.823 0.005 0.000 0.991 75 V HN 0.673 nan 8.190 nan 0.000 0.434 76 I N 3.728 124.313 120.570 0.026 0.000 2.355 76 I HA 0.637 4.807 4.170 -0.000 0.000 0.288 76 I C 0.392 176.501 176.117 -0.013 0.000 0.999 76 I CA -0.410 60.885 61.300 -0.009 0.000 1.163 76 I CB 1.672 39.642 38.000 -0.050 0.000 1.316 76 I HN 0.675 nan 8.210 nan 0.000 0.454 77 A N 8.295 131.108 122.820 -0.012 0.000 2.276 77 A HA 0.783 5.103 4.320 -0.000 0.000 0.300 77 A C -0.405 177.131 177.584 -0.080 0.000 1.235 77 A CA -0.274 51.747 52.037 -0.026 0.000 0.867 77 A CB 0.205 19.211 19.000 0.010 0.000 1.137 77 A HN 0.695 nan 8.150 nan 0.000 0.527 78 I N 2.530 123.061 120.570 -0.066 0.000 2.447 78 I HA 0.651 4.821 4.170 -0.000 0.000 0.287 78 I C 0.462 176.547 176.117 -0.054 0.000 1.023 78 I CA -0.260 60.995 61.300 -0.075 0.000 1.083 78 I CB 2.276 40.253 38.000 -0.038 0.000 1.245 78 I HN 0.793 nan 8.210 nan 0.000 0.434 79 G N 4.467 113.220 108.800 -0.079 0.000 2.623 79 G HA2 0.633 4.593 3.960 -0.000 0.000 0.290 79 G HA3 0.633 4.593 3.960 -0.000 0.000 0.290 79 G C -1.981 172.898 174.900 -0.036 0.000 1.437 79 G CA -0.426 44.654 45.100 -0.033 0.000 0.798 79 G HN 0.248 nan 8.290 nan 0.000 0.488 80 V N 0.767 120.696 119.914 0.025 0.000 2.447 80 V HA 0.492 4.612 4.120 -0.000 0.000 0.292 80 V C -0.465 175.677 176.094 0.080 0.000 1.021 80 V CA -0.442 61.887 62.300 0.048 0.000 0.850 80 V CB 1.271 33.139 31.823 0.076 0.000 1.005 80 V HN 0.605 nan 8.190 nan 0.000 0.426 81 L N 6.169 127.432 121.223 0.067 0.000 2.296 81 L HA 0.656 4.996 4.340 -0.000 0.000 0.286 81 L C -0.672 176.395 176.870 0.328 0.000 1.023 81 L CA -0.241 54.669 54.840 0.117 0.000 0.812 81 L CB 1.761 43.770 42.059 -0.083 0.000 1.223 81 L HN 0.491 nan 8.230 nan 0.000 0.421 82 I N 3.275 124.041 120.570 0.327 0.000 2.498 82 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 82 I C 0.042 176.224 176.117 0.107 0.000 1.032 82 I CA -0.726 60.698 61.300 0.206 0.000 1.073 82 I CB 2.032 40.110 38.000 0.129 0.000 1.251 82 I HN 0.557 nan 8.210 nan 0.000 0.426 83 R N 3.516 123.798 120.500 -0.363 0.000 2.522 83 R HA 0.279 4.619 4.340 -0.000 0.000 0.284 83 R C 0.333 176.545 176.300 -0.147 0.000 1.032 83 R CA 0.260 56.015 56.100 -0.575 0.000 1.049 83 R CB 0.633 30.384 30.300 -0.915 0.000 0.956 83 R HN 0.901 nan 8.270 nan 0.000 0.422 84 G N 1.432 110.224 108.800 -0.013 0.000 2.641 84 G HA2 0.357 4.317 3.960 -0.000 0.000 0.239 84 G HA3 0.357 4.317 3.960 -0.000 0.000 0.239 84 G C 0.394 175.295 174.900 0.001 0.000 1.402 84 G CA 0.177 45.297 45.100 0.034 0.000 1.046 84 G HN 0.692 nan 8.290 nan 0.000 0.565 85 A N -1.295 121.538 122.820 0.022 0.000 2.067 85 A HA 0.309 4.629 4.320 -0.000 0.000 0.217 85 A C 1.641 179.240 177.584 0.026 0.000 1.156 85 A CA 1.901 53.945 52.037 0.011 0.000 0.683 85 A CB -0.748 18.259 19.000 0.012 0.000 0.808 85 A HN 1.010 nan 8.150 nan 0.000 0.455 86 T N -4.375 110.214 114.554 0.059 0.000 2.937 86 T HA 0.528 4.878 4.350 -0.000 0.000 0.283 86 T C -2.374 172.402 174.700 0.127 0.000 1.012 86 T CA -1.595 60.558 62.100 0.087 0.000 0.997 86 T CB 1.343 70.269 68.868 0.096 0.000 1.136 86 T HN -0.034 nan 8.240 nan 0.000 0.551 87 P HA 0.059 nan 4.420 nan 0.000 0.249 87 P C 1.130 178.544 177.300 0.190 0.000 1.241 87 P CA 0.337 63.505 63.100 0.113 0.000 0.781 87 P CB -0.515 31.243 31.700 0.097 0.000 1.088 88 H N -0.328 118.847 119.070 0.174 0.000 2.321 88 H HA -0.227 4.329 4.556 -0.000 0.000 0.295 88 H C 1.620 177.037 175.328 0.147 0.000 1.102 88 H CA 1.668 57.822 56.048 0.177 0.000 1.266 88 H CB -0.468 29.352 29.762 0.098 0.000 1.363 88 H HN 0.136 nan 8.280 nan 0.000 0.492 89 F N 1.993 121.920 119.950 -0.039 0.000 2.091 89 F HA -0.253 4.274 4.527 0.000 0.000 0.299 89 F C 2.253 177.971 175.800 -0.138 0.000 1.103 89 F CA 2.069 60.000 58.000 -0.115 0.000 1.228 89 F CB -0.369 38.600 39.000 -0.051 0.000 0.984 89 F HN 0.200 nan 8.300 nan 0.000 0.477 90 D N -0.457 119.966 120.400 0.038 0.000 2.104 90 D HA -0.243 4.397 4.640 -0.000 0.000 0.194 90 D C 2.093 178.192 176.300 -0.336 0.000 0.994 90 D CA 2.040 55.907 54.000 -0.221 0.000 0.830 90 D CB -0.646 39.941 40.800 -0.355 0.000 0.959 90 D HN 0.391 nan 8.370 nan 0.000 0.452 91 Y N 1.152 121.450 120.300 -0.005 0.000 2.242 91 Y HA -0.059 4.491 4.550 -0.000 0.000 0.291 91 Y C 2.481 178.401 175.900 0.032 0.000 1.137 91 Y CA 0.328 58.439 58.100 0.019 0.000 1.181 91 Y CB -0.536 37.946 38.460 0.037 0.000 0.989 91 Y HN -0.018 nan 8.280 nan 0.000 0.527 92 I N -0.588 120.002 120.570 0.032 0.000 2.233 92 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 92 I C 2.592 178.666 176.117 -0.071 0.000 1.093 92 I CA 1.061 62.398 61.300 0.062 0.000 1.380 92 I CB -0.689 37.231 38.000 -0.133 0.000 1.067 92 I HN 0.150 nan 8.210 nan 0.000 0.413 93 A N 0.364 123.013 122.820 -0.285 0.000 1.908 93 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 93 A C 2.497 180.001 177.584 -0.133 0.000 1.181 93 A CA 2.360 54.216 52.037 -0.302 0.000 0.627 93 A CB -0.787 17.848 19.000 -0.608 0.000 0.818 93 A HN 0.393 nan 8.150 nan 0.000 0.445 94 S N -0.325 115.313 115.700 -0.104 0.000 2.356 94 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 94 S C 1.898 176.478 174.600 -0.032 0.000 1.032 94 S CA 1.404 59.576 58.200 -0.047 0.000 1.005 94 S CB -0.269 62.928 63.200 -0.004 0.000 0.867 94 S HN 0.592 nan 8.310 nan 0.000 0.449 95 E N 0.648 120.846 120.200 -0.002 0.000 2.158 95 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 95 E C 2.197 178.706 176.600 -0.150 0.000 0.982 95 E CA 0.371 56.729 56.400 -0.070 0.000 0.823 95 E CB -0.711 28.947 29.700 -0.070 0.000 0.766 95 E HN 0.347 nan 8.360 nan 0.000 0.468 96 V N 1.593 121.442 119.914 -0.107 0.000 2.358 96 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 96 V C 2.333 178.417 176.094 -0.017 0.000 1.047 96 V CA 2.457 64.705 62.300 -0.086 0.000 1.035 96 V CB -0.423 31.380 31.823 -0.033 0.000 0.658 96 V HN 0.350 nan 8.190 nan 0.000 0.452 97 S N -0.222 115.477 115.700 -0.001 0.000 2.368 97 S HA -0.265 4.205 4.470 -0.000 0.000 0.224 97 S C 2.111 176.628 174.600 -0.140 0.000 1.029 97 S CA 1.721 59.866 58.200 -0.092 0.000 0.988 97 S CB -0.634 62.435 63.200 -0.219 0.000 0.838 97 S HN 0.697 nan 8.310 nan 0.000 0.462 98 K N 1.732 122.065 120.400 -0.111 0.000 2.057 98 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 98 K C 2.307 178.848 176.600 -0.098 0.000 1.049 98 K CA 1.467 57.693 56.287 -0.101 0.000 0.931 98 K CB -0.999 31.455 32.500 -0.077 0.000 0.714 98 K HN 0.457 nan 8.250 nan 0.000 0.440 99 G N 1.478 110.211 108.800 -0.112 0.000 2.421 99 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 99 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 99 G C 1.540 176.388 174.900 -0.086 0.000 1.171 99 G CA 0.815 45.845 45.100 -0.115 0.000 0.775 99 G HN 0.225 nan 8.290 nan 0.000 0.543 100 L N 0.703 121.885 121.223 -0.067 0.000 2.017 100 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 100 L C 3.435 180.272 176.870 -0.055 0.000 1.073 100 L CA 1.164 55.982 54.840 -0.038 0.000 0.745 100 L CB -0.462 41.613 42.059 0.027 0.000 0.894 100 L HN 0.310 nan 8.230 nan 0.000 0.432 101 A N 0.204 122.973 122.820 -0.084 0.000 1.902 101 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 101 A C 2.023 179.568 177.584 -0.064 0.000 1.181 101 A CA 2.136 54.120 52.037 -0.088 0.000 0.623 101 A CB -0.858 18.071 19.000 -0.119 0.000 0.818 101 A HN 0.530 nan 8.150 nan 0.000 0.443 102 N N -0.251 118.411 118.700 -0.063 0.000 2.120 102 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 102 N C 1.660 177.145 175.510 -0.042 0.000 1.024 102 N CA 1.309 54.328 53.050 -0.050 0.000 0.852 102 N CB -0.289 38.166 38.487 -0.053 0.000 1.003 102 N HN 0.422 nan 8.380 nan 0.000 0.424 103 L N 0.228 121.423 121.223 -0.047 0.000 2.083 103 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 103 L C 2.624 179.474 176.870 -0.032 0.000 1.083 103 L CA 0.787 55.603 54.840 -0.039 0.000 0.752 103 L CB -0.456 41.577 42.059 -0.043 0.000 0.899 103 L HN 0.190 nan 8.230 nan 0.000 0.433 104 S N -0.004 115.673 115.700 -0.038 0.000 2.370 104 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 104 S C 1.959 176.550 174.600 -0.016 0.000 1.033 104 S CA 1.214 59.391 58.200 -0.038 0.000 1.011 104 S CB -0.146 63.023 63.200 -0.052 0.000 0.852 104 S HN 0.314 nan 8.310 nan 0.000 0.457 105 L N 0.888 122.103 121.223 -0.014 0.000 2.072 105 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 105 L C 2.763 179.635 176.870 0.004 0.000 1.079 105 L CA 1.691 56.532 54.840 0.002 0.000 0.752 105 L CB -0.651 41.403 42.059 -0.009 0.000 0.906 105 L HN 0.476 nan 8.230 nan 0.000 0.436 106 E N 0.986 121.181 120.200 -0.008 0.000 2.077 106 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 106 E C 2.050 178.649 176.600 -0.000 0.000 0.989 106 E CA 1.082 57.477 56.400 -0.007 0.000 0.800 106 E CB 0.049 29.739 29.700 -0.015 0.000 0.746 106 E HN 0.485 nan 8.360 nan 0.000 0.452 107 L N 0.141 121.364 121.223 -0.000 0.000 2.592 107 L HA 0.237 4.577 4.340 -0.000 0.000 0.227 107 L C 0.319 177.206 176.870 0.028 0.000 1.127 107 L CA -0.080 54.763 54.840 0.005 0.000 0.884 107 L CB -0.015 42.039 42.059 -0.007 0.000 1.065 107 L HN 0.067 nan 8.230 nan 0.000 0.457 108 R N 0.940 121.468 120.500 0.047 0.000 3.322 108 R HA -0.200 4.140 4.340 -0.000 0.000 0.253 108 R C -0.052 176.348 176.300 0.168 0.000 0.987 108 R CA 0.665 56.837 56.100 0.120 0.000 0.666 108 R CB -1.585 28.778 30.300 0.105 0.000 1.072 108 R HN 0.294 nan 8.270 nan 0.000 0.447 109 K N 0.383 120.800 120.400 0.029 0.000 2.501 109 K HA 0.412 4.732 4.320 -0.000 0.000 0.252 109 K C -2.816 173.636 176.600 -0.246 0.000 0.934 109 K CA -2.328 53.895 56.287 -0.107 0.000 0.797 109 K CB 2.233 34.698 32.500 -0.059 0.000 1.270 109 K HN -0.287 nan 8.250 nan 0.000 0.431 110 P HA 0.162 nan 4.420 nan 0.000 0.271 110 P C -0.977 176.222 177.300 -0.168 0.000 1.220 110 P CA 0.087 62.971 63.100 -0.360 0.000 0.768 110 P CB 0.411 31.843 31.700 -0.446 0.000 0.848 111 I N 2.530 123.037 120.570 -0.105 0.000 2.468 111 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 111 I C 0.541 176.654 176.117 -0.007 0.000 1.039 111 I CA -0.583 60.691 61.300 -0.042 0.000 1.074 111 I CB 2.041 40.023 38.000 -0.029 0.000 1.228 111 I HN 0.287 nan 8.210 nan 0.000 0.436 112 T N 1.941 116.503 114.554 0.014 0.000 2.927 112 T HA 0.531 4.881 4.350 -0.000 0.000 0.281 112 T C -0.698 174.078 174.700 0.128 0.000 0.998 112 T CA -0.521 61.610 62.100 0.051 0.000 1.019 112 T CB 2.093 70.966 68.868 0.009 0.000 1.061 112 T HN 0.265 nan 8.240 nan 0.000 0.518 113 F N 1.443 121.371 119.950 -0.037 0.000 2.359 113 F HA 0.633 5.160 4.527 -0.000 0.000 0.369 113 F C 0.505 176.296 175.800 -0.016 0.000 1.084 113 F CA -1.220 56.763 58.000 -0.029 0.000 1.096 113 F CB 0.689 39.672 39.000 -0.028 0.000 1.335 113 F HN 0.853 nan 8.300 nan 0.000 0.457 114 G N 4.956 113.588 108.800 -0.280 0.000 4.098 114 G HA2 0.414 4.374 3.960 -0.000 0.000 0.300 114 G HA3 0.414 4.374 3.960 -0.000 0.000 0.300 114 G C -1.031 173.636 174.900 -0.389 0.000 1.187 114 G CA -0.169 44.772 45.100 -0.264 0.000 0.964 114 G HN 0.357 nan 8.290 nan 0.000 0.559 115 V N 1.752 121.183 119.914 -0.805 0.000 2.370 115 V HA 0.354 4.474 4.120 -0.000 0.000 0.279 115 V C 0.292 176.104 176.094 -0.471 0.000 1.029 115 V CA -0.727 61.198 62.300 -0.625 0.000 0.870 115 V CB 1.437 32.831 31.823 -0.716 0.000 0.984 115 V HN 0.255 nan 8.190 nan 0.000 0.451 116 I N 4.738 125.188 120.570 -0.199 0.000 2.474 116 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 116 I C 0.540 176.656 176.117 -0.002 0.000 1.048 116 I CA 0.255 61.513 61.300 -0.071 0.000 1.383 116 I CB 1.597 39.589 38.000 -0.012 0.000 1.412 116 I HN 0.754 nan 8.210 nan 0.000 0.531 117 T N 3.305 117.911 114.554 0.085 0.000 3.150 117 T HA 0.724 5.074 4.350 -0.000 0.000 0.383 117 T C -0.444 174.462 174.700 0.343 0.000 1.313 117 T CA -0.745 61.484 62.100 0.216 0.000 1.235 117 T CB 0.851 69.804 68.868 0.142 0.000 1.088 117 T HN 0.583 nan 8.240 nan 0.000 0.556 118 A N 1.938 124.948 122.820 0.316 0.000 2.312 118 A HA 0.642 4.962 4.320 -0.000 0.000 0.326 118 A C 0.819 178.375 177.584 -0.047 0.000 1.172 118 A CA -0.728 51.384 52.037 0.126 0.000 0.821 118 A CB 0.752 19.793 19.000 0.067 0.000 1.166 118 A HN 0.613 nan 8.150 nan 0.000 0.493 119 D N 0.460 120.790 120.400 -0.117 0.000 2.183 119 D HA 0.002 4.642 4.640 -0.000 0.000 0.203 119 D C 0.970 177.168 176.300 -0.171 0.000 0.969 119 D CA 2.152 56.010 54.000 -0.236 0.000 0.842 119 D CB 0.160 40.869 40.800 -0.151 0.000 0.957 119 D HN 0.739 nan 8.370 nan 0.000 0.484 120 T N -2.584 111.915 114.554 -0.092 0.000 2.906 120 T HA 0.320 4.670 4.350 -0.000 0.000 0.295 120 T C 0.832 175.512 174.700 -0.033 0.000 1.075 120 T CA -0.873 61.189 62.100 -0.063 0.000 1.005 120 T CB 1.987 70.821 68.868 -0.056 0.000 1.136 120 T HN -0.160 nan 8.240 nan 0.000 0.498 121 L N 0.966 122.176 121.223 -0.022 0.000 2.042 121 L HA 0.062 4.402 4.340 -0.000 0.000 0.210 121 L C 2.515 179.372 176.870 -0.021 0.000 1.076 121 L CA 2.294 57.129 54.840 -0.008 0.000 0.749 121 L CB -0.923 41.133 42.059 -0.004 0.000 0.893 121 L HN 0.991 nan 8.230 nan 0.000 0.432 122 E N -0.889 119.291 120.200 -0.033 0.000 2.085 122 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 122 E C 2.153 178.715 176.600 -0.063 0.000 0.994 122 E CA 1.636 58.008 56.400 -0.046 0.000 0.801 122 E CB -0.176 29.493 29.700 -0.051 0.000 0.743 122 E HN 0.705 nan 8.360 nan 0.000 0.453 123 Q N -0.198 119.563 119.800 -0.064 0.000 2.124 123 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 123 Q C 2.141 178.115 176.000 -0.045 0.000 0.977 123 Q CA 1.433 57.190 55.803 -0.076 0.000 0.850 123 Q CB -0.139 28.568 28.738 -0.053 0.000 0.901 123 Q HN 0.378 nan 8.270 nan 0.000 0.429 124 A N 0.747 123.558 122.820 -0.016 0.000 1.873 124 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 124 A C 2.025 179.604 177.584 -0.008 0.000 1.186 124 A CA 1.098 53.138 52.037 0.004 0.000 0.616 124 A CB -0.589 18.426 19.000 0.025 0.000 0.823 124 A HN 0.306 nan 8.150 nan 0.000 0.442 125 I N -0.293 120.265 120.570 -0.020 0.000 2.163 125 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 125 I C 2.445 178.547 176.117 -0.025 0.000 1.085 125 I CA 1.698 62.985 61.300 -0.023 0.000 1.347 125 I CB -0.536 37.447 38.000 -0.028 0.000 1.044 125 I HN 0.421 nan 8.210 nan 0.000 0.408 126 E N 0.615 120.784 120.200 -0.051 0.000 2.130 126 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 126 E C 1.984 178.590 176.600 0.009 0.000 0.998 126 E CA 1.259 57.621 56.400 -0.064 0.000 0.806 126 E CB -0.077 29.491 29.700 -0.220 0.000 0.738 126 E HN 0.483 nan 8.360 nan 0.000 0.459 127 R N -0.683 119.824 120.500 0.012 0.000 2.362 127 R HA 0.233 4.573 4.340 -0.000 0.000 0.227 127 R C 0.403 176.722 176.300 0.031 0.000 0.905 127 R CA 0.210 56.338 56.100 0.047 0.000 1.067 127 R CB 0.919 31.248 30.300 0.048 0.000 1.078 127 R HN -0.075 nan 8.270 nan 0.000 0.516 128 A N 0.615 123.445 122.820 0.016 0.000 3.106 128 A HA 0.502 4.822 4.320 -0.000 0.000 0.306 128 A C 0.784 178.373 177.584 0.009 0.000 1.192 128 A CA 0.008 52.053 52.037 0.013 0.000 0.994 128 A CB -0.030 18.973 19.000 0.006 0.000 1.107 128 A HN 0.309 nan 8.150 nan 0.000 0.585 129 G N -0.388 108.416 108.800 0.008 0.000 2.138 129 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.193 129 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.193 129 G C 0.505 175.397 174.900 -0.014 0.000 0.998 129 G CA 0.845 45.941 45.100 -0.008 0.000 0.668 129 G HN 1.515 nan 8.290 nan 0.000 0.516 130 T N -2.366 112.188 114.554 -0.002 0.000 2.412 130 T HA 0.548 4.898 4.350 -0.000 0.000 0.202 130 T C 1.792 176.507 174.700 0.025 0.000 0.848 130 T CA 0.648 62.749 62.100 0.001 0.000 1.196 130 T CB 0.163 69.029 68.868 -0.003 0.000 2.323 130 T HN 0.337 nan 8.240 nan 0.000 0.482 131 K N 0.421 120.853 120.400 0.054 0.000 2.209 131 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 131 K C 1.466 178.199 176.600 0.223 0.000 1.048 131 K CA 1.379 57.735 56.287 0.116 0.000 0.940 131 K CB -0.491 32.091 32.500 0.137 0.000 0.729 131 K HN 0.633 nan 8.250 nan 0.000 0.451 132 H N 0.824 119.881 119.070 -0.021 0.000 2.524 132 H HA 0.196 4.752 4.556 -0.000 0.000 0.299 132 H C 0.580 175.897 175.328 -0.019 0.000 1.074 132 H CA -0.307 55.732 56.048 -0.015 0.000 1.115 132 H CB 0.421 30.181 29.762 -0.003 0.000 1.522 132 H HN 0.501 nan 8.280 nan 0.000 0.543 133 G N 1.870 110.700 108.800 0.049 0.000 2.584 133 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.229 133 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.229 133 G C -0.589 174.317 174.900 0.010 0.000 1.320 133 G CA -0.458 44.635 45.100 -0.011 0.000 0.891 133 G HN 0.443 nan 8.290 nan 0.000 0.573 134 N N 0.273 118.983 118.700 0.016 0.000 2.519 134 N HA 0.303 5.043 4.740 -0.000 0.000 0.286 134 N C 1.061 176.637 175.510 0.110 0.000 1.079 134 N CA -0.688 52.397 53.050 0.057 0.000 0.878 134 N CB 1.330 39.853 38.487 0.060 0.000 1.375 134 N HN 0.435 nan 8.380 nan 0.000 0.514 135 K N 1.894 122.335 120.400 0.069 0.000 2.283 135 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 135 K C 1.589 178.217 176.600 0.045 0.000 1.048 135 K CA 0.897 57.214 56.287 0.050 0.000 0.948 135 K CB -0.287 32.210 32.500 -0.005 0.000 0.742 135 K HN 0.683 nan 8.250 nan 0.000 0.458 136 G N -0.108 108.727 108.800 0.058 0.000 2.404 136 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 136 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 136 G C 1.503 176.442 174.900 0.065 0.000 1.174 136 G CA 0.334 45.456 45.100 0.036 0.000 0.780 136 G HN 0.345 nan 8.290 nan 0.000 0.537 137 W N 1.403 122.676 121.300 -0.046 0.000 2.338 137 W HA -0.039 4.621 4.660 0.000 0.000 0.304 137 W C 2.694 179.179 176.519 -0.057 0.000 1.212 137 W CA 1.714 59.032 57.345 -0.045 0.000 1.264 137 W CB 0.127 29.577 29.460 -0.018 0.000 1.142 137 W HN 0.331 nan 8.180 nan 0.000 0.512 138 E N -0.468 119.908 120.200 0.292 0.000 2.051 138 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 138 E C 2.275 178.883 176.600 0.013 0.000 0.991 138 E CA 1.404 57.910 56.400 0.176 0.000 0.799 138 E CB -0.612 29.180 29.700 0.153 0.000 0.748 138 E HN 0.283 nan 8.360 nan 0.000 0.449 139 A N 1.298 124.112 122.820 -0.011 0.000 1.969 139 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 139 A C 2.338 179.840 177.584 -0.135 0.000 1.169 139 A CA 1.539 53.547 52.037 -0.048 0.000 0.635 139 A CB -0.525 18.449 19.000 -0.044 0.000 0.810 139 A HN 0.289 nan 8.150 nan 0.000 0.445 140 A N -0.461 122.226 122.820 -0.220 0.000 1.873 140 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 140 A C 2.099 179.407 177.584 -0.460 0.000 1.186 140 A CA 1.622 53.425 52.037 -0.391 0.000 0.616 140 A CB -0.629 18.080 19.000 -0.485 0.000 0.823 140 A HN 0.587 nan 8.150 nan 0.000 0.442 141 L N -0.018 120.921 121.223 -0.472 0.000 2.042 141 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 141 L C 2.685 179.399 176.870 -0.260 0.000 1.076 141 L CA 2.473 57.028 54.840 -0.474 0.000 0.749 141 L CB -0.610 41.206 42.059 -0.405 0.000 0.893 141 L HN 0.393 nan 8.230 nan 0.000 0.432 142 S N -1.033 114.573 115.700 -0.156 0.000 2.368 142 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 142 S C 2.143 176.698 174.600 -0.075 0.000 1.030 142 S CA 1.173 59.325 58.200 -0.080 0.000 0.999 142 S CB -0.397 62.782 63.200 -0.034 0.000 0.844 142 S HN 0.603 nan 8.310 nan 0.000 0.459 143 A N 1.181 123.943 122.820 -0.097 0.000 1.930 143 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 143 A C 2.098 179.746 177.584 0.107 0.000 1.175 143 A CA 1.313 53.346 52.037 -0.007 0.000 0.627 143 A CB -0.706 18.299 19.000 0.010 0.000 0.815 143 A HN 0.628 nan 8.150 nan 0.000 0.443 144 I N -0.619 119.937 120.570 -0.024 0.000 2.127 144 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 144 I C 2.587 178.732 176.117 0.046 0.000 1.075 144 I CA 1.947 63.286 61.300 0.064 0.000 1.334 144 I CB -0.308 37.589 38.000 -0.171 0.000 1.040 144 I HN 0.538 nan 8.210 nan 0.000 0.405 145 E N 0.687 120.876 120.200 -0.020 0.000 2.051 145 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 145 E C 2.366 178.994 176.600 0.046 0.000 0.991 145 E CA 1.349 57.755 56.400 0.010 0.000 0.799 145 E CB 0.093 29.790 29.700 -0.005 0.000 0.748 145 E HN 0.270 nan 8.360 nan 0.000 0.449 146 M N 0.308 119.919 119.600 0.018 0.000 2.132 146 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 146 M C 2.441 178.742 176.300 0.001 0.000 1.065 146 M CA 1.402 56.696 55.300 -0.009 0.000 1.122 146 M CB -1.065 31.456 32.600 -0.133 0.000 1.365 146 M HN 0.243 nan 8.290 nan 0.000 0.411 147 A N 0.841 123.664 122.820 0.004 0.000 1.902 147 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 147 A C 2.042 179.677 177.584 0.084 0.000 1.181 147 A CA 1.761 53.805 52.037 0.013 0.000 0.623 147 A CB -0.740 18.243 19.000 -0.029 0.000 0.818 147 A HN 0.473 nan 8.150 nan 0.000 0.443 148 N N -0.227 118.526 118.700 0.088 0.000 2.120 148 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 148 N C 1.661 177.251 175.510 0.135 0.000 1.024 148 N CA 1.536 54.642 53.050 0.093 0.000 0.852 148 N CB -0.551 37.983 38.487 0.078 0.000 1.003 148 N HN 0.447 nan 8.380 nan 0.000 0.424 149 L N 0.220 121.547 121.223 0.174 0.000 2.042 149 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 149 L C 1.773 178.796 176.870 0.254 0.000 1.076 149 L CA 1.544 56.517 54.840 0.221 0.000 0.749 149 L CB -0.810 41.404 42.059 0.258 0.000 0.893 149 L HN -0.060 nan 8.230 nan 0.000 0.432 150 F N 0.390 120.347 119.950 0.012 0.000 2.365 150 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 150 F C 2.309 178.110 175.800 0.002 0.000 1.090 150 F CA 0.954 58.949 58.000 -0.007 0.000 1.408 150 F CB -0.671 38.318 39.000 -0.020 0.000 1.060 150 F HN 0.142 nan 8.300 nan 0.000 0.534 151 K N -0.203 120.284 120.400 0.146 0.000 2.113 151 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 151 K C 2.099 178.732 176.600 0.056 0.000 1.047 151 K CA 1.892 58.226 56.287 0.079 0.000 0.928 151 K CB -0.268 32.272 32.500 0.066 0.000 0.716 151 K HN 0.319 nan 8.250 nan 0.000 0.446 152 S N 0.152 115.900 115.700 0.080 0.000 2.475 152 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 152 S C 1.790 176.413 174.600 0.037 0.000 1.042 152 S CA -0.098 58.174 58.200 0.120 0.000 0.935 152 S CB -0.116 63.226 63.200 0.237 0.000 0.801 152 S HN 0.090 nan 8.310 nan 0.000 0.509 153 L N 1.668 122.809 121.223 -0.137 0.000 2.131 153 L HA 0.364 4.704 4.340 -0.000 0.000 0.206 153 L C 1.096 177.671 176.870 -0.492 0.000 1.087 153 L CA 1.129 55.692 54.840 -0.462 0.000 0.767 153 L CB -0.576 41.112 42.059 -0.617 0.000 0.917 153 L HN 0.210 nan 8.230 nan 0.000 0.441 154 R N 0.000 120.220 120.500 -0.467 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.877 56.100 -0.372 0.000 0.921 154 R CB 0.000 30.167 30.300 -0.222 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535