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 3ohz_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 0.000 176.083 176.300 -0.361 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.668 32.600 0.114 0.000 1.302 2 K N 1.627 121.531 120.400 -0.827 0.000 4.768 2 K HA -0.092 4.228 4.320 -0.000 0.000 0.286 2 K C 0.662 176.802 176.600 -0.766 0.000 0.770 2 K CA 0.782 56.410 56.287 -1.099 0.000 0.824 2 K CB -1.779 30.399 32.500 -0.537 0.000 1.900 2 K HN 0.518 nan 8.250 nan 0.000 0.407 3 G N 1.089 109.297 108.800 -0.986 0.000 2.588 3 G HA2 0.686 4.646 3.960 -0.000 0.000 0.281 3 G HA3 0.686 4.646 3.960 -0.000 0.000 0.281 3 G C -0.292 174.516 174.900 -0.153 0.000 1.236 3 G CA -0.513 44.420 45.100 -0.279 0.000 0.969 3 G HN 0.499 nan 8.290 nan 0.000 0.504 4 I N -1.258 119.303 120.570 -0.016 0.000 2.624 4 I HA 0.131 4.301 4.170 -0.000 0.000 0.293 4 I C -0.971 175.107 176.117 -0.064 0.000 1.774 4 I CA -0.747 60.532 61.300 -0.036 0.000 1.013 4 I CB 1.071 39.068 38.000 -0.005 0.000 1.557 4 I HN 0.389 nan 8.210 nan 0.000 0.509 5 L N 5.961 127.072 121.223 -0.187 0.000 2.439 5 L HA 0.868 5.208 4.340 -0.000 0.000 0.261 5 L C 0.632 177.283 176.870 -0.365 0.000 1.153 5 L CA -0.252 54.459 54.840 -0.214 0.000 0.808 5 L CB 1.037 42.966 42.059 -0.216 0.000 1.126 5 L HN 0.756 nan 8.230 nan 0.000 0.460 6 G N 0.074 108.879 108.800 0.009 0.000 2.576 6 G HA2 0.464 4.424 3.960 -0.000 0.000 0.290 6 G HA3 0.464 4.424 3.960 -0.000 0.000 0.290 6 G C -1.991 173.149 174.900 0.401 0.000 1.442 6 G CA -0.424 44.806 45.100 0.217 0.000 0.792 6 G HN 0.472 nan 8.290 nan 0.000 0.491 7 V N 0.126 120.234 119.914 0.323 0.000 2.444 7 V HA 0.724 4.844 4.120 -0.000 0.000 0.294 7 V C 0.244 176.389 176.094 0.084 0.000 1.022 7 V CA -0.999 61.392 62.300 0.152 0.000 0.850 7 V CB 1.276 33.140 31.823 0.067 0.000 0.992 7 V HN 0.911 nan 8.190 nan 0.000 0.426 8 K N 4.389 124.818 120.400 0.048 0.000 2.472 8 K HA 0.135 4.455 4.320 -0.000 0.000 0.280 8 K C 0.706 177.314 176.600 0.013 0.000 1.028 8 K CA 0.787 57.086 56.287 0.020 0.000 1.045 8 K CB 1.395 33.898 32.500 0.006 0.000 0.902 8 K HN 1.009 nan 8.250 nan 0.000 0.478 9 V N 1.520 121.440 119.914 0.009 0.000 3.379 9 V HA 0.427 4.547 4.120 -0.000 0.000 0.249 9 V C 0.557 176.648 176.094 -0.005 0.000 1.184 9 V CA 1.210 63.513 62.300 0.004 0.000 1.106 9 V CB -0.204 31.625 31.823 0.010 0.000 0.826 9 V HN 1.034 nan 8.190 nan 0.000 0.465 10 G N 0.649 109.443 108.800 -0.009 0.000 2.368 10 G HA2 0.325 4.285 3.960 -0.000 0.000 0.302 10 G HA3 0.325 4.285 3.960 -0.000 0.000 0.302 10 G C -1.060 173.828 174.900 -0.021 0.000 1.329 10 G CA -0.418 44.673 45.100 -0.015 0.000 0.935 10 G HN 0.955 nan 8.290 nan 0.000 0.590 11 M N -1.006 118.579 119.600 -0.025 0.000 2.761 11 M HA 0.963 5.443 4.480 -0.000 0.000 0.305 11 M C -0.121 176.157 176.300 -0.037 0.000 1.235 11 M CA -0.712 54.569 55.300 -0.033 0.000 0.850 11 M CB 2.220 34.798 32.600 -0.037 0.000 1.744 11 M HN 1.191 nan 8.290 nan 0.000 0.480 12 T N -1.290 113.234 114.554 -0.050 0.000 2.700 12 T HA 0.536 4.886 4.350 -0.000 0.000 0.307 12 T C -1.147 173.495 174.700 -0.096 0.000 1.580 12 T CA -1.346 60.717 62.100 -0.062 0.000 0.992 12 T CB 1.533 70.368 68.868 -0.053 0.000 1.577 12 T HN 1.006 nan 8.240 nan 0.000 0.496 13 R N 0.321 120.737 120.500 -0.140 0.000 2.782 13 R HA 0.935 5.275 4.340 -0.000 0.000 0.258 13 R C -0.263 175.860 176.300 -0.295 0.000 1.055 13 R CA -1.113 54.851 56.100 -0.227 0.000 1.065 13 R CB 1.203 31.328 30.300 -0.292 0.000 1.172 13 R HN 0.898 nan 8.270 nan 0.000 0.510 14 I N -3.152 117.189 120.570 -0.382 0.000 3.467 14 I HA 0.633 4.803 4.170 -0.000 0.000 0.314 14 I C -1.439 174.331 176.117 -0.579 0.000 1.177 14 I CA -1.506 59.574 61.300 -0.365 0.000 0.943 14 I CB 2.044 39.973 38.000 -0.120 0.000 1.338 14 I HN 0.447 nan 8.210 nan 0.000 0.482 15 F N 0.535 120.483 119.950 -0.003 0.000 2.532 15 F HA 0.684 5.211 4.527 -0.000 0.000 0.321 15 F C -0.072 175.727 175.800 -0.002 0.000 1.089 15 F CA -0.569 57.429 58.000 -0.002 0.000 0.926 15 F CB 1.942 40.941 39.000 -0.002 0.000 1.168 15 F HN 0.234 nan 8.300 nan 0.000 0.459 16 R N 1.946 122.553 120.500 0.179 0.000 2.500 16 R HA 0.248 4.588 4.340 -0.000 0.000 0.299 16 R C -0.593 175.757 176.300 0.083 0.000 1.038 16 R CA -0.421 55.737 56.100 0.097 0.000 0.903 16 R CB 1.598 31.928 30.300 0.050 0.000 1.177 16 R HN 0.900 nan 8.270 nan 0.000 0.455 17 D N 1.451 121.890 120.400 0.065 0.000 4.570 17 D HA -0.273 4.367 4.640 -0.000 0.000 0.219 17 D C -0.277 176.055 176.300 0.053 0.000 0.595 17 D CA 2.310 56.337 54.000 0.046 0.000 1.484 17 D CB -0.454 40.367 40.800 0.035 0.000 0.932 17 D HN 0.626 nan 8.370 nan 0.000 0.407 18 D N -0.425 120.014 120.400 0.065 0.000 3.118 18 D HA 0.234 4.874 4.640 -0.000 0.000 0.352 18 D C -0.729 175.634 176.300 0.105 0.000 1.498 18 D CA -0.140 53.898 54.000 0.065 0.000 0.759 18 D CB 0.259 41.074 40.800 0.025 0.000 1.251 18 D HN 0.545 nan 8.370 nan 0.000 0.504 19 R N -1.033 119.560 120.500 0.155 0.000 2.771 19 R HA 0.879 5.219 4.340 -0.000 0.000 0.274 19 R C -0.928 175.486 176.300 0.191 0.000 0.987 19 R CA -1.047 55.144 56.100 0.152 0.000 0.908 19 R CB 1.547 31.891 30.300 0.073 0.000 1.213 19 R HN -0.102 nan 8.270 nan 0.000 0.468 20 A N 1.681 124.569 122.820 0.114 0.000 2.310 20 A HA 0.583 4.903 4.320 -0.000 0.000 0.299 20 A C -0.065 177.431 177.584 -0.146 0.000 1.147 20 A CA -0.705 51.240 52.037 -0.153 0.000 0.818 20 A CB 1.135 20.019 19.000 -0.193 0.000 1.096 20 A HN 0.723 nan 8.150 nan 0.000 0.495 21 V N 0.442 120.225 119.914 -0.218 0.000 2.443 21 V HA 0.613 4.733 4.120 -0.000 0.000 0.293 21 V C -2.873 173.133 176.094 -0.146 0.000 1.021 21 V CA -2.437 59.782 62.300 -0.135 0.000 0.848 21 V CB 1.436 33.199 31.823 -0.101 0.000 0.998 21 V HN 0.711 nan 8.190 nan 0.000 0.424 22 P HA 0.326 nan 4.420 nan 0.000 0.271 22 P C -0.383 176.868 177.300 -0.081 0.000 1.226 22 P CA 0.209 63.252 63.100 -0.095 0.000 0.765 22 P CB 1.575 33.234 31.700 -0.069 0.000 0.835 23 V N 0.966 120.831 119.914 -0.081 0.000 2.876 23 V HA 0.793 4.913 4.120 -0.000 0.000 0.312 23 V C -0.715 175.346 176.094 -0.056 0.000 1.085 23 V CA -0.616 61.644 62.300 -0.067 0.000 0.945 23 V CB 2.135 33.917 31.823 -0.068 0.000 1.017 23 V HN 0.569 nan 8.190 nan 0.000 0.428 24 T N 2.907 117.430 114.554 -0.050 0.000 2.885 24 T HA 0.705 5.055 4.350 -0.000 0.000 0.285 24 T C -0.968 173.709 174.700 -0.038 0.000 1.019 24 T CA -0.417 61.658 62.100 -0.041 0.000 1.010 24 T CB 1.536 70.381 68.868 -0.039 0.000 1.022 24 T HN 1.009 nan 8.240 nan 0.000 0.466 25 V N 6.528 126.425 119.914 -0.027 0.000 2.311 25 V HA 0.422 4.542 4.120 -0.000 0.000 0.275 25 V C -0.000 176.089 176.094 -0.008 0.000 1.022 25 V CA -0.902 61.387 62.300 -0.018 0.000 0.830 25 V CB 0.773 32.590 31.823 -0.011 0.000 1.012 25 V HN 0.735 nan 8.190 nan 0.000 0.452 26 I N 5.480 126.044 120.570 -0.010 0.000 2.440 26 I HA 0.386 4.556 4.170 -0.000 0.000 0.294 26 I C -0.106 176.029 176.117 0.031 0.000 0.995 26 I CA -0.441 60.865 61.300 0.009 0.000 1.306 26 I CB 1.637 39.632 38.000 -0.008 0.000 1.407 26 I HN 0.482 nan 8.210 nan 0.000 0.501 27 L N 5.848 127.111 121.223 0.066 0.000 2.262 27 L HA 0.602 4.941 4.340 -0.000 0.000 0.288 27 L C 0.168 177.120 176.870 0.137 0.000 1.035 27 L CA -0.238 54.658 54.840 0.093 0.000 0.820 27 L CB 0.977 43.098 42.059 0.104 0.000 1.204 27 L HN 0.753 nan 8.230 nan 0.000 0.424 28 A N 4.834 127.695 122.820 0.069 0.000 3.079 28 A HA 0.590 4.910 4.320 -0.000 0.000 0.315 28 A C 0.723 178.266 177.584 -0.068 0.000 1.334 28 A CA -0.068 51.949 52.037 -0.033 0.000 1.048 28 A CB -0.302 18.683 19.000 -0.024 0.000 1.156 28 A HN 0.831 nan 8.150 nan 0.000 0.523 29 G N 1.559 110.381 108.800 0.036 0.000 2.855 29 G HA2 0.315 4.274 3.960 -0.000 0.000 0.248 29 G HA3 0.315 4.274 3.960 -0.000 0.000 0.248 29 G C -2.531 172.352 174.900 -0.029 0.000 1.243 29 G CA -0.729 44.437 45.100 0.110 0.000 0.881 29 G HN 0.413 nan 8.290 nan 0.000 0.598 30 P HA 0.187 nan 4.420 nan 0.000 0.264 30 P C -0.340 176.939 177.300 -0.035 0.000 1.236 30 P CA -0.234 62.858 63.100 -0.013 0.000 0.811 30 P CB 0.199 31.907 31.700 0.014 0.000 0.840 31 C N 7.845 127.082 119.300 -0.104 0.000 2.415 31 C HA 0.335 4.795 4.460 -0.000 0.000 0.369 31 C C -1.904 173.047 174.990 -0.064 0.000 1.279 31 C CA -1.229 57.724 59.018 -0.109 0.000 1.886 31 C CB 0.435 28.066 27.740 -0.181 0.000 2.468 31 C HN 0.459 nan 8.230 nan 0.000 0.553 32 P HA 0.126 nan 4.420 nan 0.000 0.238 32 P C -0.041 177.177 177.300 -0.137 0.000 1.758 32 P CA -0.133 62.911 63.100 -0.093 0.000 1.142 32 P CB 0.592 32.253 31.700 -0.066 0.000 1.722 33 V N 5.111 124.926 119.914 -0.164 0.000 2.810 33 V HA -0.125 3.995 4.120 -0.000 0.000 0.290 33 V C 1.158 177.062 176.094 -0.316 0.000 1.029 33 V CA 1.279 63.462 62.300 -0.194 0.000 1.219 33 V CB -0.139 31.554 31.823 -0.217 0.000 0.829 33 V HN 0.404 nan 8.190 nan 0.000 0.457 34 V N 5.355 125.180 119.914 -0.149 0.000 3.661 34 V HA 0.425 4.545 4.120 -0.000 0.000 0.271 34 V C 0.420 176.597 176.094 0.138 0.000 1.315 34 V CA 1.214 63.470 62.300 -0.073 0.000 1.072 34 V CB 0.064 31.894 31.823 0.012 0.000 0.830 34 V HN 1.009 nan 8.190 nan 0.000 0.443 35 Q N 0.893 120.755 119.800 0.103 0.000 2.352 35 Q HA 0.489 4.829 4.340 -0.000 0.000 0.270 35 Q C -1.396 174.649 176.000 0.076 0.000 1.006 35 Q CA -0.672 55.217 55.803 0.143 0.000 0.880 35 Q CB 1.931 30.748 28.738 0.132 0.000 1.392 35 Q HN 0.519 nan 8.270 nan 0.000 0.401 36 R N 2.554 123.093 120.500 0.065 0.000 2.445 36 R HA 0.546 4.886 4.340 -0.000 0.000 0.308 36 R C -0.747 175.526 176.300 -0.044 0.000 0.961 36 R CA -0.750 55.351 56.100 0.001 0.000 0.862 36 R CB 1.666 31.968 30.300 0.003 0.000 1.144 36 R HN 0.426 nan 8.270 nan 0.000 0.447 37 R N 2.176 122.619 120.500 -0.094 0.000 2.239 37 R HA 0.244 4.584 4.340 -0.000 0.000 0.332 37 R C -0.575 175.589 176.300 -0.227 0.000 0.988 37 R CA -0.482 55.489 56.100 -0.214 0.000 0.859 37 R CB 1.521 31.585 30.300 -0.394 0.000 1.148 37 R HN 0.471 nan 8.270 nan 0.000 0.482 38 T N 4.340 118.790 114.554 -0.173 0.000 2.909 38 T HA 0.130 4.480 4.350 -0.000 0.000 0.289 38 T C -1.410 173.210 174.700 -0.133 0.000 1.005 38 T CA -1.582 60.444 62.100 -0.122 0.000 1.084 38 T CB 1.393 70.212 68.868 -0.082 0.000 0.975 38 T HN 0.249 nan 8.240 nan 0.000 0.509 39 P HA -0.157 nan 4.420 nan 0.000 0.216 39 P C 1.335 178.607 177.300 -0.046 0.000 1.157 39 P CA 1.312 64.382 63.100 -0.049 0.000 0.880 39 P CB 0.191 31.881 31.700 -0.017 0.000 0.791 40 E N -0.192 119.982 120.200 -0.043 0.000 2.160 40 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 40 E C 1.864 178.439 176.600 -0.041 0.000 0.991 40 E CA 1.159 57.538 56.400 -0.035 0.000 0.810 40 E CB -0.173 29.508 29.700 -0.031 0.000 0.742 40 E HN 0.433 nan 8.360 nan 0.000 0.466 41 K N 0.170 120.532 120.400 -0.063 0.000 2.159 41 K HA 0.020 4.340 4.320 -0.000 0.000 0.210 41 K C 1.718 178.271 176.600 -0.077 0.000 1.026 41 K CA 0.629 56.878 56.287 -0.063 0.000 0.959 41 K CB 0.257 32.715 32.500 -0.071 0.000 0.890 41 K HN -0.043 nan 8.250 nan 0.000 0.459 42 D N -1.006 119.305 120.400 -0.149 0.000 2.346 42 D HA 0.041 4.681 4.640 -0.000 0.000 0.206 42 D C 1.079 177.283 176.300 -0.160 0.000 1.001 42 D CA 1.107 54.984 54.000 -0.205 0.000 0.871 42 D CB 1.206 41.745 40.800 -0.434 0.000 0.943 42 D HN 0.536 nan 8.370 nan 0.000 0.518 43 G N 0.653 109.379 108.800 -0.123 0.000 2.313 43 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 43 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 43 G C 0.311 175.263 174.900 0.087 0.000 1.023 43 G CA 0.320 45.430 45.100 0.018 0.000 0.626 43 G HN 0.398 nan 8.290 nan 0.000 0.503 44 Y N -0.330 119.979 120.300 0.014 0.000 2.833 44 Y HA 0.860 5.410 4.550 -0.000 0.000 0.323 44 Y C 0.158 176.067 175.900 0.014 0.000 1.220 44 Y CA -0.780 57.329 58.100 0.016 0.000 1.174 44 Y CB 0.398 38.870 38.460 0.020 0.000 1.404 44 Y HN 0.047 nan 8.280 nan 0.000 0.607 45 T N 1.343 116.006 114.554 0.180 0.000 2.833 45 T HA 0.807 5.157 4.350 -0.000 0.000 0.297 45 T C -0.870 173.933 174.700 0.171 0.000 1.015 45 T CA -0.342 61.800 62.100 0.070 0.000 0.963 45 T CB 0.451 69.353 68.868 0.057 0.000 0.955 45 T HN 0.981 nan 8.240 nan 0.000 0.449 46 A N 2.739 125.625 122.820 0.109 0.000 2.602 46 A HA 0.902 5.222 4.320 -0.000 0.000 0.290 46 A C -1.475 176.144 177.584 0.058 0.000 1.114 46 A CA -0.680 51.456 52.037 0.165 0.000 0.683 46 A CB 1.469 20.681 19.000 0.353 0.000 1.281 46 A HN 0.571 nan 8.150 nan 0.000 0.416 47 V N 0.969 120.923 119.914 0.066 0.000 2.540 47 V HA 0.437 4.557 4.120 -0.000 0.000 0.302 47 V C -0.141 175.994 176.094 0.068 0.000 1.035 47 V CA -0.355 61.949 62.300 0.007 0.000 0.873 47 V CB 1.655 33.407 31.823 -0.119 0.000 0.992 47 V HN 0.897 nan 8.190 nan 0.000 0.428 48 Q N 4.774 124.605 119.800 0.053 0.000 2.441 48 Q HA 0.329 4.669 4.340 -0.000 0.000 0.234 48 Q C -1.039 174.985 176.000 0.040 0.000 1.078 48 Q CA -0.675 55.168 55.803 0.067 0.000 0.907 48 Q CB 0.584 29.368 28.738 0.077 0.000 1.269 48 Q HN 0.487 nan 8.270 nan 0.000 0.502 49 L N 2.956 124.209 121.223 0.050 0.000 2.397 49 L HA 0.401 4.741 4.340 -0.000 0.000 0.271 49 L C 0.972 177.868 176.870 0.043 0.000 1.148 49 L CA 0.558 55.414 54.840 0.026 0.000 0.825 49 L CB 0.576 42.651 42.059 0.026 0.000 1.117 49 L HN 0.685 nan 8.230 nan 0.000 0.456 50 G N 1.506 110.328 108.800 0.037 0.000 2.511 50 G HA2 0.488 4.448 3.960 -0.000 0.000 0.316 50 G HA3 0.488 4.448 3.960 -0.000 0.000 0.316 50 G C -0.756 174.243 174.900 0.164 0.000 1.210 50 G CA -0.065 45.088 45.100 0.089 0.000 0.969 50 G HN 0.418 nan 8.290 nan 0.000 0.492 51 F N -0.989 118.968 119.950 0.012 0.000 3.457 51 F HA 0.583 5.110 4.527 -0.000 0.000 0.231 51 F C 0.116 175.921 175.800 0.009 0.000 1.591 51 F CA -1.367 56.640 58.000 0.012 0.000 0.950 51 F CB -0.320 38.690 39.000 0.017 0.000 1.843 51 F HN 0.296 nan 8.300 nan 0.000 0.332 52 L N 2.579 123.741 121.223 -0.101 0.000 2.558 52 L HA 0.011 4.351 4.340 -0.000 0.000 0.301 52 L C -2.099 174.750 176.870 -0.035 0.000 1.267 52 L CA -0.044 54.658 54.840 -0.231 0.000 0.854 52 L CB -0.345 41.426 42.059 -0.481 0.000 1.103 52 L HN 0.327 nan 8.230 nan 0.000 0.522 53 P HA 0.123 nan 4.420 nan 0.000 0.332 53 P C -1.453 175.842 177.300 -0.009 0.000 1.348 53 P CA -0.757 62.348 63.100 0.009 0.000 0.840 53 P CB 0.088 31.802 31.700 0.023 0.000 2.049 54 Q N -0.103 119.696 119.800 -0.001 0.000 3.095 54 Q HA -0.233 4.107 4.340 -0.000 0.000 0.057 54 Q C -1.400 174.597 176.000 -0.005 0.000 1.633 54 Q CA 0.884 56.685 55.803 -0.003 0.000 0.309 54 Q CB -1.949 26.785 28.738 -0.006 0.000 0.603 54 Q HN 0.301 nan 8.270 nan 0.000 0.328 55 N N 3.683 122.384 118.700 0.001 0.000 2.572 55 N HA 0.320 5.060 4.740 -0.000 0.000 0.287 55 N C -2.919 172.594 175.510 0.005 0.000 1.136 55 N CA -1.421 51.630 53.050 0.001 0.000 0.900 55 N CB 1.870 40.360 38.487 0.004 0.000 1.484 55 N HN 0.374 nan 8.380 nan 0.000 0.526 56 P HA 0.046 nan 4.420 nan 0.000 0.252 56 P C -0.120 177.183 177.300 0.005 0.000 1.635 56 P CA -0.017 63.085 63.100 0.003 0.000 1.206 56 P CB 0.096 31.797 31.700 0.001 0.000 1.911 57 K N 1.812 122.217 120.400 0.008 0.000 2.938 57 K HA -0.253 4.067 4.320 -0.000 0.000 0.250 57 K C -0.326 176.279 176.600 0.008 0.000 0.939 57 K CA 0.618 56.911 56.287 0.010 0.000 0.694 57 K CB -1.511 30.994 32.500 0.009 0.000 1.267 57 K HN 0.357 nan 8.250 nan 0.000 0.483 58 R N -0.116 120.388 120.500 0.007 0.000 3.206 58 R HA 0.134 4.473 4.340 -0.000 0.000 0.209 58 R C 0.909 177.215 176.300 0.009 0.000 1.632 58 R CA 0.384 56.488 56.100 0.006 0.000 1.234 58 R CB 0.434 30.736 30.300 0.003 0.000 1.270 58 R HN 0.163 nan 8.270 nan 0.000 0.665 59 V N 1.464 121.384 119.914 0.010 0.000 3.283 59 V HA -0.089 4.031 4.120 -0.000 0.000 0.265 59 V C 0.667 176.768 176.094 0.010 0.000 1.672 59 V CA 0.752 63.060 62.300 0.013 0.000 1.020 59 V CB -0.219 31.615 31.823 0.017 0.000 0.854 59 V HN 0.962 nan 8.190 nan 0.000 0.408 60 N N 2.774 121.479 118.700 0.007 0.000 2.217 60 N HA -0.470 4.270 4.740 -0.000 0.000 0.149 60 N C 1.306 176.817 175.510 0.002 0.000 0.269 60 N CA 2.861 55.914 53.050 0.005 0.000 1.535 60 N CB -1.039 37.450 38.487 0.004 0.000 1.260 60 N HN 0.652 nan 8.380 nan 0.000 0.415 61 R N -0.978 119.523 120.500 0.001 0.000 2.637 61 R HA 0.263 4.603 4.340 -0.000 0.000 0.262 61 R C -2.058 174.239 176.300 -0.006 0.000 0.959 61 R CA -0.072 56.025 56.100 -0.005 0.000 1.061 61 R CB -0.096 30.201 30.300 -0.005 0.000 1.610 61 R HN 0.328 nan 8.270 nan 0.000 0.548 62 P HA 0.048 nan 4.420 nan 0.000 0.254 62 P C 0.771 178.080 177.300 0.014 0.000 1.631 62 P CA 0.020 63.125 63.100 0.008 0.000 0.861 62 P CB 0.238 31.948 31.700 0.017 0.000 1.663 63 L N 0.655 121.881 121.223 0.006 0.000 1.932 63 L HA -0.151 4.189 4.340 -0.000 0.000 0.217 63 L C 1.513 178.398 176.870 0.025 0.000 1.077 63 L CA 1.574 56.423 54.840 0.015 0.000 0.765 63 L CB -0.537 41.526 42.059 0.006 0.000 0.888 63 L HN 0.108 nan 8.230 nan 0.000 0.433 64 K N 0.437 120.834 120.400 -0.007 0.000 3.100 64 K HA -0.209 4.111 4.320 -0.000 0.000 0.261 64 K C 0.433 177.110 176.600 0.129 0.000 0.920 64 K CA 0.525 56.808 56.287 -0.008 0.000 0.683 64 K CB -1.714 30.783 32.500 -0.005 0.000 1.349 64 K HN 0.638 nan 8.250 nan 0.000 0.473 65 G N 1.130 110.006 108.800 0.127 0.000 3.518 65 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.273 65 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.273 65 G C 0.358 175.396 174.900 0.230 0.000 1.199 65 G CA 0.085 45.284 45.100 0.166 0.000 0.899 65 G HN 0.789 nan 8.290 nan 0.000 0.533 66 H N -1.845 117.267 119.070 0.069 0.000 3.319 66 H HA 0.538 5.094 4.556 -0.000 0.000 0.213 66 H C -0.943 174.426 175.328 0.069 0.000 1.782 66 H CA -0.664 55.405 56.048 0.035 0.000 1.339 66 H CB -0.473 29.283 29.762 -0.011 0.000 1.651 66 H HN 0.173 nan 8.280 nan 0.000 0.622 67 F N -0.098 119.862 119.950 0.017 0.000 2.635 67 F HA 0.386 4.913 4.527 -0.000 0.000 0.314 67 F C 0.688 176.480 175.800 -0.013 0.000 1.119 67 F CA -0.812 57.153 58.000 -0.059 0.000 1.000 67 F CB 1.428 40.386 39.000 -0.069 0.000 1.278 67 F HN 0.257 nan 8.300 nan 0.000 0.446 68 A N 3.419 126.537 122.820 0.496 0.000 1.997 68 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 68 A C 1.804 179.450 177.584 0.104 0.000 1.172 68 A CA 2.025 54.194 52.037 0.219 0.000 0.645 68 A CB -0.369 18.745 19.000 0.190 0.000 0.813 68 A HN 0.717 nan 8.150 nan 0.000 0.454 69 K N -0.158 120.251 120.400 0.016 0.000 2.280 69 K HA 0.116 4.436 4.320 -0.000 0.000 0.202 69 K C 1.976 178.572 176.600 -0.007 0.000 1.047 69 K CA 0.860 57.093 56.287 -0.091 0.000 0.942 69 K CB -0.604 31.717 32.500 -0.298 0.000 0.739 69 K HN 0.474 nan 8.250 nan 0.000 0.457 70 A N 0.982 123.838 122.820 0.060 0.000 1.920 70 A HA -0.284 4.036 4.320 -0.000 0.000 0.229 70 A C 1.884 179.495 177.584 0.044 0.000 1.516 70 A CA 2.185 54.265 52.037 0.072 0.000 0.714 70 A CB -1.862 17.195 19.000 0.094 0.000 0.845 70 A HN 0.464 nan 8.150 nan 0.000 0.493 71 G N -1.484 107.339 108.800 0.038 0.000 2.386 71 G HA2 0.071 4.031 3.960 -0.000 0.000 0.286 71 G HA3 0.071 4.031 3.960 -0.000 0.000 0.286 71 G C 0.470 175.387 174.900 0.028 0.000 0.831 71 G CA 0.804 45.921 45.100 0.028 0.000 1.018 71 G HN 1.841 nan 8.290 nan 0.000 0.486 72 V N -2.342 117.591 119.914 0.032 0.000 3.584 72 V HA -0.211 3.909 4.120 -0.000 0.000 0.512 72 V C 0.797 176.910 176.094 0.033 0.000 0.682 72 V CA 1.032 63.350 62.300 0.030 0.000 2.064 72 V CB -0.652 31.184 31.823 0.022 0.000 2.486 72 V HN 0.983 nan 8.190 nan 0.000 0.511 73 E N 7.036 127.257 120.200 0.035 0.000 2.425 73 E HA 0.323 4.673 4.350 -0.000 0.000 0.258 73 E C -1.908 174.714 176.600 0.036 0.000 1.151 73 E CA -0.760 55.664 56.400 0.040 0.000 0.958 73 E CB 0.505 30.230 29.700 0.041 0.000 0.968 73 E HN 0.642 nan 8.360 nan 0.000 0.451 74 P HA -0.023 nan 4.420 nan 0.000 0.278 74 P C 0.172 177.486 177.300 0.024 0.000 1.238 74 P CA -0.100 63.029 63.100 0.049 0.000 0.794 74 P CB 1.097 32.856 31.700 0.099 0.000 0.955 75 V N 3.540 123.447 119.914 -0.012 0.000 2.232 75 V HA -0.129 3.991 4.120 -0.000 0.000 0.239 75 V C 2.314 178.396 176.094 -0.019 0.000 1.040 75 V CA 1.482 63.765 62.300 -0.028 0.000 0.996 75 V CB -1.547 30.236 31.823 -0.067 0.000 0.638 75 V HN 0.422 nan 8.190 nan 0.000 0.453 76 R N -0.355 120.108 120.500 -0.062 0.000 2.417 76 R HA 0.059 4.399 4.340 -0.000 0.000 0.220 76 R C 0.665 177.006 176.300 0.067 0.000 1.128 76 R CA 0.488 56.564 56.100 -0.039 0.000 1.048 76 R CB -1.289 28.898 30.300 -0.189 0.000 0.835 76 R HN 0.523 nan 8.270 nan 0.000 0.483 77 I N -1.731 118.882 120.570 0.071 0.000 9.351 77 I HA -0.360 3.810 4.170 -0.000 0.000 0.153 77 I C -0.850 175.330 176.117 0.105 0.000 1.871 77 I CA 0.187 61.532 61.300 0.075 0.000 2.042 77 I CB 0.056 38.088 38.000 0.053 0.000 3.998 77 I HN -0.027 nan 8.210 nan 0.000 0.172 78 L N 2.935 124.209 121.223 0.085 0.000 2.331 78 L HA 0.523 4.863 4.340 -0.000 0.000 0.278 78 L C -0.100 176.821 176.870 0.085 0.000 1.106 78 L CA -0.460 54.431 54.840 0.086 0.000 0.824 78 L CB 0.949 43.054 42.059 0.076 0.000 1.142 78 L HN 0.374 nan 8.230 nan 0.000 0.443 79 R N 1.313 121.866 120.500 0.089 0.000 2.892 79 R HA 0.507 4.847 4.340 -0.000 0.000 0.265 79 R C -0.823 175.529 176.300 0.086 0.000 1.025 79 R CA -0.686 55.463 56.100 0.082 0.000 0.982 79 R CB 1.844 32.192 30.300 0.080 0.000 1.185 79 R HN 0.564 nan 8.270 nan 0.000 0.484 80 E N 1.376 121.630 120.200 0.089 0.000 2.222 80 E HA 0.434 4.784 4.350 -0.000 0.000 0.272 80 E C -0.444 176.225 176.600 0.115 0.000 0.982 80 E CA -0.793 55.675 56.400 0.112 0.000 0.842 80 E CB 1.619 31.400 29.700 0.135 0.000 1.144 80 E HN 0.148 nan 8.360 nan 0.000 0.397 81 I N 2.538 123.203 120.570 0.159 0.000 2.436 81 I HA 0.206 4.376 4.170 -0.000 0.000 0.289 81 I C 0.890 177.133 176.117 0.209 0.000 1.010 81 I CA -0.646 60.762 61.300 0.180 0.000 1.098 81 I CB 1.344 39.501 38.000 0.262 0.000 1.266 81 I HN 0.494 nan 8.210 nan 0.000 0.434 82 R N 4.085 124.676 120.500 0.152 0.000 2.247 82 R HA -0.051 4.289 4.340 -0.000 0.000 0.179 82 R C 0.076 176.487 176.300 0.184 0.000 0.910 82 R CA 1.652 57.836 56.100 0.140 0.000 1.095 82 R CB -0.193 30.154 30.300 0.078 0.000 0.663 82 R HN 0.471 nan 8.270 nan 0.000 0.538 83 D N 0.380 120.876 120.400 0.161 0.000 2.619 83 D HA 0.129 4.769 4.640 -0.000 0.000 0.224 83 D C -0.995 175.437 176.300 0.219 0.000 1.133 83 D CA 0.229 54.324 54.000 0.158 0.000 1.017 83 D CB -0.579 40.289 40.800 0.114 0.000 1.077 83 D HN 0.152 nan 8.370 nan 0.000 0.503 84 F N 1.177 121.149 119.950 0.037 0.000 2.591 84 F HA 0.395 4.922 4.527 -0.000 0.000 0.309 84 F C -1.532 174.274 175.800 0.011 0.000 1.098 84 F CA -0.818 57.191 58.000 0.015 0.000 0.937 84 F CB 2.006 41.011 39.000 0.008 0.000 1.250 84 F HN -0.147 nan 8.300 nan 0.000 0.447 85 N N 6.575 124.866 118.700 -0.681 0.000 2.648 85 N HA 0.369 5.109 4.740 -0.000 0.000 0.272 85 N C -3.307 171.883 175.510 -0.533 0.000 1.118 85 N CA -0.788 51.889 53.050 -0.623 0.000 0.973 85 N CB 2.853 41.193 38.487 -0.246 0.000 1.565 85 N HN 0.541 nan 8.380 nan 0.000 0.542 86 P HA 0.379 nan 4.420 nan 0.000 0.332 86 P C -1.101 176.111 177.300 -0.147 0.000 1.256 86 P CA -0.408 62.536 63.100 -0.259 0.000 0.819 86 P CB 0.821 32.386 31.700 -0.225 0.000 1.377 87 E N -0.334 119.819 120.200 -0.078 0.000 2.168 87 E HA 0.238 4.588 4.350 -0.000 0.000 0.254 87 E C 0.708 177.269 176.600 -0.066 0.000 1.228 87 E CA -0.429 55.938 56.400 -0.055 0.000 0.956 87 E CB -0.960 28.720 29.700 -0.033 0.000 1.031 87 E HN 0.538 nan 8.360 nan 0.000 0.441 88 G N 3.852 112.616 108.800 -0.059 0.000 2.809 88 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.260 88 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.260 88 G C -0.290 174.568 174.900 -0.071 0.000 0.734 88 G CA 0.181 45.248 45.100 -0.055 0.000 2.020 88 G HN 0.721 nan 8.290 nan 0.000 0.578 89 D N -0.379 119.959 120.400 -0.103 0.000 3.361 89 D HA 0.269 4.909 4.640 -0.000 0.000 0.246 89 D C -0.301 175.939 176.300 -0.101 0.000 1.395 89 D CA -0.060 53.870 54.000 -0.116 0.000 0.839 89 D CB -0.144 40.624 40.800 -0.054 0.000 1.469 89 D HN 0.153 nan 8.370 nan 0.000 0.636 90 T N -0.648 113.834 114.554 -0.120 0.000 0.545 90 T HA -0.074 4.276 4.350 -0.000 0.000 0.773 90 T C -0.661 174.009 174.700 -0.049 0.000 0.992 90 T CA -0.397 61.653 62.100 -0.083 0.000 4.074 90 T CB -0.337 68.492 68.868 -0.064 0.000 2.301 90 T HN 0.091 nan 8.240 nan 0.000 0.398 91 V N 4.030 123.923 119.914 -0.035 0.000 2.483 91 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 91 V C 1.092 177.157 176.094 -0.049 0.000 1.035 91 V CA 0.176 62.469 62.300 -0.012 0.000 0.896 91 V CB 2.045 33.900 31.823 0.053 0.000 0.986 91 V HN 1.158 nan 8.190 nan 0.000 0.447 92 T N 2.501 117.020 114.554 -0.059 0.000 3.087 92 T HA 0.211 4.560 4.350 -0.000 0.000 0.237 92 T C 0.967 175.641 174.700 -0.044 0.000 0.990 92 T CA 1.106 63.177 62.100 -0.049 0.000 1.160 92 T CB 0.707 69.550 68.868 -0.040 0.000 0.923 92 T HN 0.457 nan 8.240 nan 0.000 0.442 93 V N -0.175 119.701 119.914 -0.063 0.000 0.353 93 V HA -0.145 3.975 4.120 -0.000 0.000 0.092 93 V C 1.109 177.190 176.094 -0.022 0.000 2.832 93 V CA 0.873 63.172 62.300 -0.002 0.000 3.861 93 V CB -0.828 31.020 31.823 0.041 0.000 1.105 93 V HN 0.394 nan 8.190 nan 0.000 1.165 94 E N 0.431 120.605 120.200 -0.044 0.000 2.510 94 E HA -0.122 4.228 4.350 -0.000 0.000 0.202 94 E C 1.644 178.176 176.600 -0.113 0.000 1.072 94 E CA 1.270 57.643 56.400 -0.045 0.000 0.883 94 E CB -0.080 29.602 29.700 -0.030 0.000 0.818 94 E HN 0.717 nan 8.360 nan 0.000 0.548 95 I N 0.351 120.772 120.570 -0.248 0.000 2.264 95 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 95 I C 0.655 176.456 176.117 -0.527 0.000 1.111 95 I CA 1.288 62.300 61.300 -0.480 0.000 1.382 95 I CB -0.194 37.280 38.000 -0.877 0.000 1.060 95 I HN -0.039 nan 8.210 nan 0.000 0.418 96 F N 0.586 120.507 119.950 -0.049 0.000 2.443 96 F HA 0.506 5.033 4.527 -0.000 0.000 0.335 96 F C 0.446 176.228 175.800 -0.031 0.000 1.104 96 F CA -1.007 56.966 58.000 -0.046 0.000 1.013 96 F CB 0.740 39.709 39.000 -0.053 0.000 1.136 96 F HN -0.283 nan 8.300 nan 0.000 0.470 97 K N 3.397 123.894 120.400 0.162 0.000 2.292 97 K HA 0.435 4.755 4.320 -0.000 0.000 0.257 97 K C -2.692 173.950 176.600 0.070 0.000 0.940 97 K CA -2.010 54.328 56.287 0.086 0.000 0.811 97 K CB 1.881 34.411 32.500 0.049 0.000 1.120 97 K HN 0.209 nan 8.250 nan 0.000 0.428 98 P HA -0.126 nan 4.420 nan 0.000 0.264 98 P C 0.642 177.953 177.300 0.018 0.000 1.179 98 P CA 1.129 64.243 63.100 0.023 0.000 0.763 98 P CB 0.465 32.175 31.700 0.017 0.000 0.806 99 G N 1.329 110.133 108.800 0.005 0.000 2.259 99 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 99 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 99 G C 0.019 174.921 174.900 0.004 0.000 1.001 99 G CA -0.405 44.698 45.100 0.004 0.000 0.627 99 G HN 0.555 nan 8.290 nan 0.000 0.501 100 E N 1.338 121.546 120.200 0.013 0.000 2.338 100 E HA 0.396 4.746 4.350 -0.000 0.000 0.272 100 E C 0.262 176.850 176.600 -0.020 0.000 1.029 100 E CA -0.506 55.906 56.400 0.019 0.000 0.872 100 E CB 0.598 30.345 29.700 0.077 0.000 1.015 100 E HN 0.100 nan 8.360 nan 0.000 0.417 101 R N 1.600 122.089 120.500 -0.018 0.000 2.357 101 R HA 0.291 4.630 4.340 -0.000 0.000 0.296 101 R C -0.148 176.113 176.300 -0.065 0.000 1.052 101 R CA -0.367 55.707 56.100 -0.043 0.000 0.988 101 R CB 0.944 31.228 30.300 -0.027 0.000 1.025 101 R HN 0.419 nan 8.270 nan 0.000 0.469 102 V N -1.059 118.787 119.914 -0.114 0.000 3.102 102 V HA 0.590 4.710 4.120 -0.000 0.000 0.312 102 V C -0.729 175.302 176.094 -0.105 0.000 1.135 102 V CA -1.122 61.092 62.300 -0.143 0.000 1.022 102 V CB 2.792 34.422 31.823 -0.321 0.000 1.056 102 V HN 0.492 nan 8.190 nan 0.000 0.436 103 D N 1.378 121.728 120.400 -0.084 0.000 2.185 103 D HA 0.689 5.329 4.640 -0.000 0.000 0.247 103 D C -0.806 175.452 176.300 -0.071 0.000 1.027 103 D CA -0.146 53.817 54.000 -0.061 0.000 0.861 103 D CB 2.131 42.910 40.800 -0.034 0.000 1.202 103 D HN 0.541 nan 8.370 nan 0.000 0.453 104 V N 2.041 121.919 119.914 -0.060 0.000 2.443 104 V HA 0.316 4.436 4.120 -0.000 0.000 0.293 104 V C 0.057 176.133 176.094 -0.031 0.000 1.021 104 V CA -0.494 61.772 62.300 -0.056 0.000 0.848 104 V CB 1.919 33.700 31.823 -0.069 0.000 0.998 104 V HN 0.518 nan 8.190 nan 0.000 0.424 105 T N 3.550 118.094 114.554 -0.018 0.000 2.902 105 T HA 0.844 5.194 4.350 -0.000 0.000 0.283 105 T C 0.357 175.057 174.700 0.000 0.000 1.009 105 T CA -0.033 62.064 62.100 -0.006 0.000 1.051 105 T CB 1.806 70.675 68.868 0.001 0.000 0.999 105 T HN 1.036 nan 8.240 nan 0.000 0.474 106 G N 0.384 109.185 108.800 0.002 0.000 2.619 106 G HA2 0.541 4.501 3.960 -0.000 0.000 0.305 106 G HA3 0.541 4.501 3.960 -0.000 0.000 0.305 106 G C -1.399 173.502 174.900 0.003 0.000 1.330 106 G CA -0.660 44.443 45.100 0.005 0.000 0.789 106 G HN 0.577 nan 8.290 nan 0.000 0.487 107 T N 1.508 116.062 114.554 0.001 0.000 2.821 107 T HA 0.541 4.891 4.350 -0.000 0.000 0.307 107 T C 0.676 175.367 174.700 -0.014 0.000 1.034 107 T CA -0.074 62.025 62.100 -0.003 0.000 0.953 107 T CB 0.696 69.565 68.868 0.002 0.000 0.968 107 T HN 1.040 nan 8.240 nan 0.000 0.462 108 S N 3.788 119.477 115.700 -0.019 0.000 2.566 108 S HA 0.189 4.659 4.470 -0.000 0.000 0.280 108 S C 0.280 174.845 174.600 -0.059 0.000 1.343 108 S CA -0.578 57.599 58.200 -0.040 0.000 1.036 108 S CB 0.271 63.446 63.200 -0.042 0.000 0.866 108 S HN 0.567 nan 8.310 nan 0.000 0.526 109 K N 1.108 121.459 120.400 -0.080 0.000 2.469 109 K HA 0.257 4.577 4.320 -0.000 0.000 0.274 109 K C 0.654 177.168 176.600 -0.143 0.000 0.983 109 K CA 0.606 56.834 56.287 -0.098 0.000 0.974 109 K CB 0.102 32.542 32.500 -0.101 0.000 0.913 109 K HN 0.798 nan 8.250 nan 0.000 0.493 110 G N 1.958 110.682 108.800 -0.126 0.000 2.428 110 G HA2 0.160 4.120 3.960 -0.000 0.000 0.320 110 G HA3 0.160 4.120 3.960 -0.000 0.000 0.320 110 G C 0.127 174.912 174.900 -0.191 0.000 1.098 110 G CA -0.560 44.456 45.100 -0.140 0.000 0.984 110 G HN 0.574 nan 8.290 nan 0.000 0.444 111 R N 1.953 122.294 120.500 -0.265 0.000 2.313 111 R HA 0.241 4.581 4.340 -0.000 0.000 0.199 111 R C 1.897 178.107 176.300 -0.150 0.000 0.958 111 R CA 0.682 56.636 56.100 -0.243 0.000 1.047 111 R CB 0.126 30.179 30.300 -0.413 0.000 0.955 111 R HN 0.859 nan 8.270 nan 0.000 0.481 112 G N 1.495 110.170 108.800 -0.207 0.000 2.574 112 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.282 112 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.282 112 G C -0.277 174.598 174.900 -0.041 0.000 1.257 112 G CA -0.138 44.821 45.100 -0.236 0.000 0.956 112 G HN 0.346 nan 8.290 nan 0.000 0.560 113 F N 2.745 122.649 119.950 -0.076 0.000 2.516 113 F HA 0.469 4.996 4.527 -0.000 0.000 0.351 113 F C 1.088 176.885 175.800 -0.005 0.000 1.208 113 F CA 0.463 58.460 58.000 -0.006 0.000 1.073 113 F CB -0.233 38.759 39.000 -0.012 0.000 1.203 113 F HN 0.764 nan 8.300 nan 0.000 0.602 114 A N 4.802 127.713 122.820 0.151 0.000 2.305 114 A HA 0.648 4.968 4.320 -0.000 0.000 0.322 114 A C 0.293 177.939 177.584 0.103 0.000 1.187 114 A CA -0.172 51.953 52.037 0.145 0.000 0.825 114 A CB 0.549 19.682 19.000 0.222 0.000 1.164 114 A HN 0.815 nan 8.150 nan 0.000 0.498 115 G N 0.457 109.309 108.800 0.087 0.000 2.503 115 G HA2 0.452 4.412 3.960 -0.000 0.000 0.257 115 G HA3 0.452 4.412 3.960 -0.000 0.000 0.257 115 G C 0.012 174.864 174.900 -0.078 0.000 1.214 115 G CA -0.381 44.739 45.100 0.033 0.000 0.839 115 G HN 0.801 nan 8.290 nan 0.000 0.559 116 V N 3.899 123.742 119.914 -0.117 0.000 2.644 116 V HA 0.095 4.215 4.120 -0.000 0.000 0.305 116 V C 0.780 176.764 176.094 -0.183 0.000 1.053 116 V CA 1.520 63.654 62.300 -0.277 0.000 1.186 116 V CB 0.387 31.947 31.823 -0.440 0.000 0.895 116 V HN 1.115 nan 8.190 nan 0.000 0.490 117 M N 5.824 125.342 119.600 -0.136 0.000 3.929 117 M HA -0.150 4.330 4.480 -0.000 0.000 0.159 117 M C 0.056 176.363 176.300 0.011 0.000 1.508 117 M CA 1.223 56.558 55.300 0.058 0.000 1.059 117 M CB -0.988 31.688 32.600 0.126 0.000 1.337 117 M HN 0.966 nan 8.290 nan 0.000 0.317 118 K N 0.385 120.778 120.400 -0.012 0.000 3.538 118 K HA -0.118 4.202 4.320 -0.000 0.000 0.444 118 K C 0.853 177.368 176.600 -0.143 0.000 0.405 118 K CA 0.609 56.898 56.287 0.005 0.000 1.963 118 K CB -0.865 31.663 32.500 0.046 0.000 0.483 118 K HN 0.664 nan 8.250 nan 0.000 0.418 119 R N 0.049 120.303 120.500 -0.410 0.000 2.091 119 R HA -0.077 4.263 4.340 -0.000 0.000 0.238 119 R C 1.047 176.630 176.300 -1.196 0.000 1.136 119 R CA 2.417 57.782 56.100 -1.225 0.000 0.959 119 R CB -0.137 29.436 30.300 -1.212 0.000 0.856 119 R HN 0.501 nan 8.270 nan 0.000 0.437 120 W N -1.614 119.533 121.300 -0.256 0.000 1.780 120 W HA 0.233 4.893 4.660 -0.000 0.000 0.256 120 W C -0.068 176.530 176.519 0.132 0.000 0.844 120 W CA -0.545 56.733 57.345 -0.112 0.000 1.227 120 W CB 0.180 29.524 29.460 -0.193 0.000 1.006 120 W HN 0.150 nan 8.180 nan 0.000 0.493 121 N N -0.369 118.488 118.700 0.261 0.000 2.782 121 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 121 N C -0.249 175.487 175.510 0.378 0.000 1.101 121 N CA 0.425 53.631 53.050 0.260 0.000 0.764 121 N CB -1.582 37.028 38.487 0.206 0.000 1.122 121 N HN -0.070 nan 8.380 nan 0.000 0.561 122 F N 0.593 120.615 119.950 0.121 0.000 2.586 122 F HA 0.166 4.693 4.527 -0.000 0.000 0.344 122 F C 1.901 177.745 175.800 0.073 0.000 1.188 122 F CA 0.066 58.123 58.000 0.094 0.000 1.359 122 F CB 0.150 39.213 39.000 0.104 0.000 1.129 122 F HN 0.138 nan 8.300 nan 0.000 0.609 123 A N 1.875 124.803 122.820 0.180 0.000 2.218 123 A HA 0.391 4.711 4.320 -0.000 0.000 0.209 123 A C 1.631 179.298 177.584 0.139 0.000 1.168 123 A CA 0.656 52.764 52.037 0.118 0.000 0.804 123 A CB -1.230 17.801 19.000 0.050 0.000 0.834 123 A HN 1.226 nan 8.150 nan 0.000 0.482 124 G N -0.929 107.987 108.800 0.193 0.000 2.582 124 G HA2 0.090 4.050 3.960 -0.000 0.000 0.300 124 G HA3 0.090 4.050 3.960 -0.000 0.000 0.300 124 G C 0.593 175.572 174.900 0.132 0.000 1.300 124 G CA 0.164 45.372 45.100 0.180 0.000 0.959 124 G HN 1.573 nan 8.290 nan 0.000 0.548 125 G N -1.165 107.713 108.800 0.130 0.000 2.816 125 G HA2 0.770 4.730 3.960 -0.000 0.000 0.288 125 G HA3 0.770 4.730 3.960 -0.000 0.000 0.288 125 G C -2.745 172.232 174.900 0.128 0.000 1.334 125 G CA -0.322 44.836 45.100 0.097 0.000 0.978 125 G HN 0.714 nan 8.290 nan 0.000 0.493 126 P HA 0.202 nan 4.420 nan 0.000 0.269 126 P C -0.337 177.125 177.300 0.270 0.000 1.217 126 P CA -0.065 63.132 63.100 0.163 0.000 0.783 126 P CB 0.939 32.730 31.700 0.152 0.000 0.898 127 D N -1.385 119.163 120.400 0.247 0.000 2.389 127 D HA 0.042 4.682 4.640 -0.000 0.000 0.206 127 D C 0.975 177.432 176.300 0.262 0.000 1.055 127 D CA 0.589 54.738 54.000 0.248 0.000 0.856 127 D CB 0.359 41.218 40.800 0.098 0.000 0.957 127 D HN 0.406 nan 8.370 nan 0.000 0.509 128 S N -2.498 113.334 115.700 0.220 0.000 3.359 128 S HA 0.393 4.863 4.470 -0.000 0.000 0.323 128 S C 0.491 175.210 174.600 0.198 0.000 1.143 128 S CA -0.028 58.263 58.200 0.152 0.000 0.989 128 S CB 1.929 65.111 63.200 -0.031 0.000 1.375 128 S HN 0.141 nan 8.310 nan 0.000 0.728 129 H N -0.028 119.088 119.070 0.077 0.000 1.544 129 H HA -0.209 4.347 4.556 -0.000 0.000 0.090 129 H C 1.030 176.391 175.328 0.054 0.000 0.587 129 H CA 1.849 57.930 56.048 0.054 0.000 1.892 129 H CB -1.750 28.041 29.762 0.048 0.000 2.244 129 H HN 1.035 nan 8.280 nan 0.000 0.960 130 G N 0.980 109.919 108.800 0.231 0.000 2.750 130 G HA2 0.355 4.315 3.960 -0.000 0.000 0.250 130 G HA3 0.355 4.315 3.960 -0.000 0.000 0.250 130 G C 0.488 175.458 174.900 0.116 0.000 1.230 130 G CA 0.206 45.379 45.100 0.122 0.000 0.883 130 G HN 0.808 nan 8.290 nan 0.000 0.573 131 A N -1.240 121.622 122.820 0.070 0.000 2.297 131 A HA 0.347 4.667 4.320 -0.000 0.000 0.279 131 A C 0.832 178.449 177.584 0.055 0.000 1.219 131 A CA 0.979 53.062 52.037 0.076 0.000 0.827 131 A CB 0.064 19.080 19.000 0.028 0.000 1.129 131 A HN 1.241 nan 8.150 nan 0.000 0.511 132 H N -1.783 117.205 119.070 -0.137 0.000 3.503 132 H HA 0.222 4.778 4.556 -0.000 0.000 0.258 132 H C -0.011 175.199 175.328 -0.196 0.000 1.201 132 H CA -0.013 55.922 56.048 -0.188 0.000 1.024 132 H CB -0.168 29.714 29.762 0.200 0.000 2.932 132 H HN 0.722 nan 8.280 nan 0.000 0.702 133 K N 1.130 121.372 120.400 -0.264 0.000 2.373 133 K HA 0.152 4.472 4.320 -0.000 0.000 0.200 133 K C 0.874 177.263 176.600 -0.350 0.000 1.054 133 K CA 0.101 56.240 56.287 -0.247 0.000 1.065 133 K CB 0.774 33.214 32.500 -0.101 0.000 0.886 133 K HN 0.194 nan 8.250 nan 0.000 0.546 134 I N -0.648 119.655 120.570 -0.445 0.000 3.004 134 I HA 0.202 4.372 4.170 -0.000 0.000 0.328 134 I C 0.378 176.398 176.117 -0.162 0.000 1.296 134 I CA -0.189 60.900 61.300 -0.352 0.000 1.005 134 I CB -0.870 36.939 38.000 -0.319 0.000 1.928 134 I HN 0.051 nan 8.210 nan 0.000 0.545 135 H N 4.075 123.168 119.070 0.037 0.000 2.284 135 H HA 0.071 4.627 4.556 -0.000 0.000 0.304 135 H C 0.542 175.926 175.328 0.093 0.000 1.069 135 H CA 1.716 57.780 56.048 0.027 0.000 1.327 135 H CB 0.206 29.931 29.762 -0.061 0.000 1.387 135 H HN 0.560 nan 8.280 nan 0.000 0.498 136 R N 0.937 121.584 120.500 0.245 0.000 3.130 136 R HA 0.260 4.600 4.340 -0.000 0.000 0.348 136 R C -0.106 176.263 176.300 0.114 0.000 1.241 136 R CA -0.152 56.044 56.100 0.160 0.000 1.141 136 R CB 0.167 30.526 30.300 0.099 0.000 1.453 136 R HN 0.296 nan 8.270 nan 0.000 0.590 137 H N 1.257 120.377 119.070 0.083 0.000 2.500 137 H HA 0.181 4.737 4.556 -0.000 0.000 0.351 137 H C -1.459 173.960 175.328 0.152 0.000 1.281 137 H CA -1.944 54.157 56.048 0.088 0.000 1.368 137 H CB 1.746 31.537 29.762 0.047 0.000 1.616 137 H HN 0.042 nan 8.280 nan 0.000 0.591 138 P HA 0.142 nan 4.420 nan 0.000 0.261 138 P C 0.677 178.157 177.300 0.300 0.000 1.268 138 P CA 0.759 64.081 63.100 0.369 0.000 0.833 138 P CB 1.032 32.898 31.700 0.277 0.000 1.231 139 G N 0.447 109.372 108.800 0.209 0.000 2.498 139 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.245 139 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.245 139 G C -0.342 174.617 174.900 0.098 0.000 1.204 139 G CA -0.061 45.110 45.100 0.118 0.000 0.933 139 G HN 0.474 nan 8.290 nan 0.000 0.574 140 S N -0.005 115.732 115.700 0.062 0.000 2.562 140 S HA 0.588 5.058 4.470 -0.000 0.000 0.275 140 S C 1.438 176.079 174.600 0.067 0.000 1.281 140 S CA 0.236 58.467 58.200 0.051 0.000 1.045 140 S CB 0.673 63.889 63.200 0.027 0.000 0.962 140 S HN 1.605 nan 8.310 nan 0.000 0.503 141 I N 1.577 122.183 120.570 0.060 0.000 4.154 141 I HA 0.603 4.773 4.170 -0.000 0.000 0.334 141 I C 0.612 176.749 176.117 0.034 0.000 1.371 141 I CA -0.503 60.837 61.300 0.066 0.000 1.110 141 I CB 0.022 38.058 38.000 0.060 0.000 1.085 141 I HN 0.630 nan 8.210 nan 0.000 0.398 142 G N 0.524 109.335 108.800 0.017 0.000 2.731 142 G HA2 0.419 4.379 3.960 -0.000 0.000 0.309 142 G HA3 0.419 4.379 3.960 -0.000 0.000 0.309 142 G C -1.292 173.603 174.900 -0.008 0.000 1.273 142 G CA -0.481 44.599 45.100 -0.034 0.000 0.798 142 G HN 0.201 nan 8.290 nan 0.000 0.509 143 N N -1.546 117.129 118.700 -0.040 0.000 2.262 143 N HA 0.524 5.264 4.740 -0.000 0.000 0.145 143 N C 0.725 176.223 175.510 -0.020 0.000 1.399 143 N CA -0.639 52.404 53.050 -0.012 0.000 1.086 143 N CB 0.799 39.285 38.487 -0.002 0.000 1.203 143 N HN 0.271 nan 8.380 nan 0.000 0.365 144 R N -0.162 120.323 120.500 -0.025 0.000 3.057 144 R HA 0.311 4.651 4.340 -0.000 0.000 0.108 144 R C 0.329 176.612 176.300 -0.029 0.000 0.620 144 R CA -0.498 55.588 56.100 -0.023 0.000 0.400 144 R CB -0.387 29.905 30.300 -0.013 0.000 0.615 144 R HN -0.024 nan 8.270 nan 0.000 0.330 145 K N 1.386 121.773 120.400 -0.021 0.000 2.160 145 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 145 K C 0.561 177.146 176.600 -0.024 0.000 1.047 145 K CA 1.635 57.910 56.287 -0.021 0.000 0.930 145 K CB -0.464 32.027 32.500 -0.014 0.000 0.720 145 K HN 0.671 nan 8.250 nan 0.000 0.450 146 T N -2.007 112.534 114.554 -0.022 0.000 2.848 146 T HA 0.355 4.705 4.350 -0.000 0.000 0.285 146 T C -1.973 172.710 174.700 -0.029 0.000 0.995 146 T CA -1.767 60.320 62.100 -0.022 0.000 0.970 146 T CB 2.489 71.353 68.868 -0.007 0.000 0.976 146 T HN -0.185 nan 8.240 nan 0.000 0.441 147 P HA 0.109 nan 4.420 nan 0.000 0.220 147 P C 1.237 178.491 177.300 -0.076 0.000 1.148 147 P CA 1.435 64.493 63.100 -0.070 0.000 0.803 147 P CB -0.435 31.186 31.700 -0.132 0.000 0.782 148 G N 0.941 109.688 108.800 -0.089 0.000 2.147 148 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 148 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 148 G C 0.154 175.001 174.900 -0.089 0.000 1.005 148 G CA 0.362 45.418 45.100 -0.072 0.000 0.713 148 G HN 0.725 nan 8.290 nan 0.000 0.515 149 R N -2.453 117.962 120.500 -0.142 0.000 2.844 149 R HA 0.803 5.143 4.340 -0.000 0.000 0.264 149 R C -1.512 174.644 176.300 -0.241 0.000 1.077 149 R CA -0.931 55.081 56.100 -0.146 0.000 0.953 149 R CB 1.208 31.436 30.300 -0.120 0.000 1.272 149 R HN 0.324 nan 8.270 nan 0.000 0.447 150 V N 1.688 121.480 119.914 -0.204 0.000 2.513 150 V HA 0.354 4.474 4.120 -0.000 0.000 0.299 150 V C -0.907 175.057 176.094 -0.215 0.000 1.035 150 V CA -0.735 61.423 62.300 -0.236 0.000 0.889 150 V CB 1.343 33.111 31.823 -0.091 0.000 0.988 150 V HN 0.522 nan 8.190 nan 0.000 0.440 151 Y N 3.040 123.330 120.300 -0.017 0.000 2.811 151 Y HA 0.021 4.571 4.550 -0.000 0.000 0.334 151 Y C 0.841 176.725 175.900 -0.027 0.000 1.247 151 Y CA 0.165 58.251 58.100 -0.024 0.000 1.526 151 Y CB 0.122 38.561 38.460 -0.034 0.000 1.284 151 Y HN 0.482 nan 8.280 nan 0.000 0.586 152 K N 1.892 122.368 120.400 0.126 0.000 2.363 152 K HA 0.348 4.668 4.320 -0.000 0.000 0.289 152 K C 0.823 177.450 176.600 0.044 0.000 1.063 152 K CA 0.956 57.279 56.287 0.060 0.000 0.967 152 K CB -0.393 32.132 32.500 0.042 0.000 0.987 152 K HN 0.943 nan 8.250 nan 0.000 0.473 153 G N 3.101 111.912 108.800 0.019 0.000 2.229 153 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.189 153 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.189 153 G C -0.236 174.625 174.900 -0.065 0.000 1.000 153 G CA -0.244 44.841 45.100 -0.024 0.000 0.663 153 G HN 0.560 nan 8.290 nan 0.000 0.493 154 K N 2.526 122.921 120.400 -0.008 0.000 2.466 154 K HA 0.222 4.542 4.320 -0.000 0.000 0.278 154 K C 0.911 177.439 176.600 -0.119 0.000 1.048 154 K CA 0.213 56.489 56.287 -0.019 0.000 1.088 154 K CB 0.239 32.776 32.500 0.061 0.000 0.884 154 K HN 0.323 nan 8.250 nan 0.000 0.478 155 K N 5.582 125.802 120.400 -0.300 0.000 2.491 155 K HA -0.032 4.288 4.320 -0.000 0.000 0.279 155 K C 0.035 176.503 176.600 -0.221 0.000 1.026 155 K CA 0.841 56.743 56.287 -0.642 0.000 1.070 155 K CB 0.131 31.830 32.500 -1.335 0.000 0.887 155 K HN 0.565 nan 8.250 nan 0.000 0.481 156 M N 0.796 120.417 119.600 0.034 0.000 2.716 156 M HA 0.345 4.825 4.480 -0.000 0.000 0.278 156 M C -0.635 175.761 176.300 0.160 0.000 1.281 156 M CA -1.107 54.241 55.300 0.080 0.000 0.814 156 M CB 1.953 34.592 32.600 0.066 0.000 1.719 156 M HN 0.603 nan 8.290 nan 0.000 0.457 157 A N 0.661 123.523 122.820 0.071 0.000 2.498 157 A HA 0.664 4.984 4.320 -0.000 0.000 0.239 157 A C 0.339 177.855 177.584 -0.113 0.000 1.068 157 A CA 0.768 52.834 52.037 0.048 0.000 0.766 157 A CB -0.373 18.746 19.000 0.198 0.000 1.003 157 A HN 1.004 nan 8.150 nan 0.000 0.497 158 G N -0.308 108.300 108.800 -0.320 0.000 2.338 158 G HA2 0.420 4.380 3.960 -0.000 0.000 0.295 158 G HA3 0.420 4.380 3.960 -0.000 0.000 0.295 158 G C -0.977 173.693 174.900 -0.382 0.000 1.461 158 G CA -0.616 44.121 45.100 -0.605 0.000 0.817 158 G HN 1.362 nan 8.290 nan 0.000 0.556 159 H N 0.180 118.976 119.070 -0.456 0.000 3.217 159 H HA 0.222 4.778 4.556 -0.000 0.000 0.272 159 H C -0.948 174.335 175.328 -0.076 0.000 0.929 159 H CA 0.469 56.395 56.048 -0.204 0.000 1.425 159 H CB -0.505 29.171 29.762 -0.143 0.000 1.505 159 H HN 0.570 nan 8.280 nan 0.000 0.542 160 Y N 5.289 125.642 120.300 0.090 0.000 2.409 160 Y HA 0.481 5.031 4.550 -0.000 0.000 0.343 160 Y C 0.367 176.272 175.900 0.009 0.000 0.973 160 Y CA -0.058 58.008 58.100 -0.057 0.000 1.064 160 Y CB 1.094 39.424 38.460 -0.216 0.000 1.207 160 Y HN 1.054 nan 8.280 nan 0.000 0.452 161 G N 2.564 111.373 108.800 0.015 0.000 2.796 161 G HA2 0.229 4.189 3.960 -0.000 0.000 0.571 161 G HA3 0.229 4.189 3.960 -0.000 0.000 0.571 161 G C 0.120 175.032 174.900 0.021 0.000 1.370 161 G CA -0.180 44.813 45.100 -0.178 0.000 0.856 161 G HN 2.206 nan 8.290 nan 0.000 0.538 162 A N -0.890 121.924 122.820 -0.010 0.000 2.914 162 A HA 0.231 4.551 4.320 -0.000 0.000 0.280 162 A C 0.425 178.035 177.584 0.044 0.000 1.447 162 A CA 3.071 55.137 52.037 0.048 0.000 0.759 162 A CB -1.991 17.103 19.000 0.156 0.000 1.034 162 A HN 2.351 nan 8.150 nan 0.000 0.529 163 E N -1.480 118.727 120.200 0.012 0.000 2.383 163 E HA 0.663 5.013 4.350 -0.000 0.000 0.275 163 E C -0.183 176.419 176.600 0.003 0.000 0.918 163 E CA -1.195 55.206 56.400 0.002 0.000 0.764 163 E CB 0.944 30.643 29.700 -0.000 0.000 1.252 163 E HN 0.571 nan 8.360 nan 0.000 0.449 164 R N 1.125 121.626 120.500 0.002 0.000 2.538 164 R HA 0.221 4.561 4.340 -0.000 0.000 0.282 164 R C -1.180 175.124 176.300 0.007 0.000 1.009 164 R CA 0.167 56.269 56.100 0.004 0.000 1.063 164 R CB 0.339 30.642 30.300 0.004 0.000 0.945 164 R HN 0.406 nan 8.270 nan 0.000 0.414 165 V N 4.165 124.082 119.914 0.005 0.000 2.653 165 V HA 0.203 4.323 4.120 -0.000 0.000 0.298 165 V C -0.721 175.374 176.094 0.001 0.000 1.097 165 V CA -0.830 61.474 62.300 0.006 0.000 0.908 165 V CB 2.162 33.989 31.823 0.007 0.000 1.024 165 V HN 0.886 nan 8.190 nan 0.000 0.435 166 T N 4.150 118.704 114.554 0.001 0.000 2.795 166 T HA 0.653 5.003 4.350 -0.000 0.000 0.282 166 T C -0.519 174.177 174.700 -0.007 0.000 0.980 166 T CA -0.331 61.766 62.100 -0.005 0.000 1.012 166 T CB 1.960 70.825 68.868 -0.005 0.000 0.936 166 T HN 0.440 nan 8.240 nan 0.000 0.457 167 V N 4.726 124.630 119.914 -0.015 0.000 2.769 167 V HA 0.670 4.790 4.120 -0.000 0.000 0.312 167 V C -0.940 175.139 176.094 -0.026 0.000 1.061 167 V CA -0.958 61.332 62.300 -0.017 0.000 0.931 167 V CB 1.885 33.697 31.823 -0.018 0.000 1.010 167 V HN 0.861 nan 8.190 nan 0.000 0.433 168 M N 4.209 123.795 119.600 -0.023 0.000 2.598 168 M HA 0.539 5.019 4.480 -0.000 0.000 0.317 168 M C 0.204 176.485 176.300 -0.032 0.000 1.179 168 M CA -0.682 54.601 55.300 -0.028 0.000 0.936 168 M CB 1.509 34.098 32.600 -0.018 0.000 1.713 168 M HN 0.703 nan 8.290 nan 0.000 0.460 169 N N 1.336 120.013 118.700 -0.038 0.000 2.816 169 N HA -0.118 4.622 4.740 -0.000 0.000 0.247 169 N C -2.086 173.397 175.510 -0.045 0.000 1.100 169 N CA 0.253 53.282 53.050 -0.036 0.000 0.687 169 N CB -0.954 37.518 38.487 -0.024 0.000 1.003 169 N HN 0.466 nan 8.380 nan 0.000 0.554 170 L N 0.947 122.131 121.223 -0.064 0.000 2.312 170 L HA 0.373 4.712 4.340 -0.000 0.000 0.281 170 L C 1.218 178.040 176.870 -0.080 0.000 1.070 170 L CA -0.145 54.654 54.840 -0.070 0.000 0.805 170 L CB 0.901 42.911 42.059 -0.082 0.000 1.174 170 L HN 0.111 nan 8.230 nan 0.000 0.434 171 E N 1.087 121.248 120.200 -0.064 0.000 2.413 171 E HA 0.100 4.450 4.350 -0.000 0.000 0.263 171 E C -0.842 175.709 176.600 -0.081 0.000 1.015 171 E CA -0.182 56.182 56.400 -0.059 0.000 0.916 171 E CB 1.035 30.709 29.700 -0.043 0.000 0.947 171 E HN 0.266 nan 8.360 nan 0.000 0.440 172 V N 4.834 124.698 119.914 -0.082 0.000 2.461 172 V HA -0.022 4.098 4.120 -0.000 0.000 0.275 172 V C 1.122 177.188 176.094 -0.047 0.000 1.047 172 V CA -0.039 62.208 62.300 -0.088 0.000 0.955 172 V CB 1.333 33.104 31.823 -0.087 0.000 0.988 172 V HN 0.577 nan 8.190 nan 0.000 0.471 173 V N 2.924 122.811 119.914 -0.045 0.000 2.492 173 V HA 0.155 4.275 4.120 -0.000 0.000 0.241 173 V C 0.557 176.642 176.094 -0.014 0.000 1.041 173 V CA 1.176 63.459 62.300 -0.029 0.000 1.057 173 V CB 0.084 31.885 31.823 -0.037 0.000 0.711 173 V HN 0.945 nan 8.190 nan 0.000 0.468 174 D N -1.615 118.778 120.400 -0.012 0.000 2.626 174 D HA 0.493 5.133 4.640 -0.000 0.000 0.278 174 D C -1.631 174.674 176.300 0.009 0.000 1.211 174 D CA -0.112 53.889 54.000 0.002 0.000 0.903 174 D CB 2.699 43.501 40.800 0.003 0.000 1.408 174 D HN 0.027 nan 8.370 nan 0.000 0.454 175 V N 0.625 120.552 119.914 0.022 0.000 2.777 175 V HA 0.609 4.729 4.120 -0.000 0.000 0.306 175 V C -1.424 174.687 176.094 0.029 0.000 1.112 175 V CA -0.546 61.774 62.300 0.033 0.000 0.917 175 V CB 1.615 33.476 31.823 0.063 0.000 1.018 175 V HN 0.564 nan 8.190 nan 0.000 0.426 176 I N 8.499 129.086 120.570 0.028 0.000 2.668 176 I HA 0.393 4.562 4.170 -0.000 0.000 0.276 176 I C -1.556 174.575 176.117 0.024 0.000 1.139 176 I CA -1.753 59.560 61.300 0.023 0.000 1.133 176 I CB 2.139 40.151 38.000 0.019 0.000 1.327 176 I HN 0.528 nan 8.210 nan 0.000 0.520 177 P HA -0.225 nan 4.420 nan 0.000 0.215 177 P C 1.389 178.699 177.300 0.018 0.000 1.153 177 P CA 1.372 64.483 63.100 0.019 0.000 0.853 177 P CB 0.511 32.220 31.700 0.014 0.000 0.788 178 E N 0.740 120.949 120.200 0.016 0.000 2.086 178 E HA -0.248 4.102 4.350 -0.000 0.000 0.205 178 E C 1.746 178.357 176.600 0.018 0.000 1.027 178 E CA 1.962 58.371 56.400 0.015 0.000 0.830 178 E CB -0.590 29.118 29.700 0.014 0.000 0.751 178 E HN 0.098 nan 8.360 nan 0.000 0.456 179 E N -1.228 118.985 120.200 0.021 0.000 2.526 179 E HA 0.170 4.520 4.350 -0.000 0.000 0.208 179 E C -0.364 176.255 176.600 0.031 0.000 0.997 179 E CA 0.220 56.635 56.400 0.024 0.000 0.961 179 E CB 0.435 30.147 29.700 0.021 0.000 1.030 179 E HN 0.288 nan 8.360 nan 0.000 0.483 180 N N -0.274 118.445 118.700 0.031 0.000 2.925 180 N HA -0.158 4.582 4.740 -0.000 0.000 0.244 180 N C -0.525 175.010 175.510 0.042 0.000 1.000 180 N CA 0.366 53.439 53.050 0.038 0.000 0.895 180 N CB -0.895 37.621 38.487 0.049 0.000 1.119 180 N HN 0.119 nan 8.380 nan 0.000 0.569 181 L N 0.459 121.703 121.223 0.035 0.000 2.598 181 L HA 0.634 4.974 4.340 -0.000 0.000 0.202 181 L C 0.634 177.521 176.870 0.030 0.000 1.190 181 L CA 0.004 54.862 54.840 0.031 0.000 0.869 181 L CB -0.071 42.001 42.059 0.021 0.000 1.529 181 L HN 0.264 nan 8.230 nan 0.000 0.520 182 L N 0.346 121.578 121.223 0.014 0.000 3.729 182 L HA 0.391 4.731 4.340 -0.000 0.000 0.263 182 L C -2.017 174.837 176.870 -0.027 0.000 0.992 182 L CA -0.328 54.513 54.840 0.001 0.000 1.118 182 L CB 0.485 42.547 42.059 0.006 0.000 1.885 182 L HN 0.226 nan 8.230 nan 0.000 0.531 183 L N 5.285 126.487 121.223 -0.035 0.000 2.329 183 L HA 0.941 5.281 4.340 -0.000 0.000 0.279 183 L C -0.194 176.636 176.870 -0.066 0.000 1.014 183 L CA -0.441 54.372 54.840 -0.045 0.000 0.814 183 L CB 2.030 44.068 42.059 -0.034 0.000 1.257 183 L HN 0.560 nan 8.230 nan 0.000 0.424 184 V N -0.584 119.287 119.914 -0.071 0.000 3.102 184 V HA 0.575 4.695 4.120 -0.000 0.000 0.312 184 V C 0.046 176.100 176.094 -0.067 0.000 1.135 184 V CA -1.282 60.969 62.300 -0.082 0.000 1.022 184 V CB 1.765 33.527 31.823 -0.101 0.000 1.056 184 V HN 0.453 nan 8.190 nan 0.000 0.436 185 K N 1.982 122.343 120.400 -0.064 0.000 2.024 185 K HA 0.185 4.505 4.320 -0.000 0.000 0.210 185 K C 1.399 177.968 176.600 -0.053 0.000 1.181 185 K CA 1.121 57.375 56.287 -0.056 0.000 1.234 185 K CB -0.821 31.649 32.500 -0.049 0.000 1.179 185 K HN 1.392 nan 8.250 nan 0.000 0.230 186 G N 1.706 110.473 108.800 -0.054 0.000 4.236 186 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.222 186 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.222 186 G C 0.254 175.129 174.900 -0.043 0.000 1.354 186 G CA 0.267 45.337 45.100 -0.049 0.000 0.966 186 G HN 0.716 nan 8.290 nan 0.000 0.624 187 A N 0.533 123.329 122.820 -0.040 0.000 2.322 187 A HA 0.772 5.092 4.320 -0.000 0.000 0.327 187 A C 0.123 177.687 177.584 -0.033 0.000 1.394 187 A CA 0.469 52.486 52.037 -0.033 0.000 0.921 187 A CB 0.869 19.853 19.000 -0.027 0.000 1.153 187 A HN 2.106 nan 8.150 nan 0.000 0.523 188 V N 0.937 120.832 119.914 -0.032 0.000 2.914 188 V HA 0.847 4.967 4.120 -0.000 0.000 0.314 188 V C -2.804 173.276 176.094 -0.024 0.000 1.084 188 V CA -2.374 59.908 62.300 -0.030 0.000 0.963 188 V CB 1.974 33.776 31.823 -0.033 0.000 1.025 188 V HN 0.635 nan 8.190 nan 0.000 0.432 189 P HA 0.504 nan 4.420 nan 0.000 0.269 189 P C 0.285 177.573 177.300 -0.020 0.000 1.209 189 P CA 1.447 64.535 63.100 -0.020 0.000 0.776 189 P CB 0.784 32.476 31.700 -0.014 0.000 0.876 190 G N 2.233 111.017 108.800 -0.026 0.000 2.662 190 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.686 190 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.686 190 G C -3.121 171.763 174.900 -0.026 0.000 1.271 190 G CA -0.835 44.250 45.100 -0.025 0.000 0.816 190 G HN 0.591 nan 8.290 nan 0.000 0.608 191 P HA 0.175 nan 4.420 nan 0.000 0.272 191 P C 0.260 177.548 177.300 -0.020 0.000 1.230 191 P CA -0.312 62.772 63.100 -0.027 0.000 0.788 191 P CB 0.466 32.149 31.700 -0.029 0.000 0.949 192 N N -0.273 118.415 118.700 -0.020 0.000 2.407 192 N HA 0.263 5.003 4.740 -0.000 0.000 0.250 192 N C 1.378 176.879 175.510 -0.015 0.000 1.236 192 N CA 1.207 54.248 53.050 -0.015 0.000 0.879 192 N CB -0.238 38.240 38.487 -0.016 0.000 1.088 192 N HN 0.778 nan 8.380 nan 0.000 0.450 193 G N 0.254 109.047 108.800 -0.011 0.000 2.195 193 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 193 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 193 G C 0.447 175.337 174.900 -0.017 0.000 0.984 193 G CA -0.131 44.958 45.100 -0.018 0.000 0.633 193 G HN 0.865 nan 8.290 nan 0.000 0.525 194 G N -0.161 108.634 108.800 -0.008 0.000 2.432 194 G HA2 0.575 4.535 3.960 -0.000 0.000 0.257 194 G HA3 0.575 4.535 3.960 -0.000 0.000 0.257 194 G C 0.315 175.227 174.900 0.019 0.000 1.238 194 G CA 0.054 45.153 45.100 -0.001 0.000 0.838 194 G HN 1.159 nan 8.290 nan 0.000 0.547 195 L N 2.633 123.872 121.223 0.027 0.000 2.426 195 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 195 L C 0.347 177.261 176.870 0.073 0.000 1.169 195 L CA -0.561 54.323 54.840 0.073 0.000 0.836 195 L CB 0.973 43.075 42.059 0.072 0.000 1.112 195 L HN 0.467 nan 8.230 nan 0.000 0.465 196 V N 4.280 124.253 119.914 0.098 0.000 3.167 196 V HA 0.684 4.804 4.120 -0.000 0.000 0.310 196 V C -0.663 175.467 176.094 0.061 0.000 1.207 196 V CA -0.743 61.592 62.300 0.058 0.000 1.059 196 V CB 1.885 33.727 31.823 0.032 0.000 1.079 196 V HN 0.923 nan 8.190 nan 0.000 0.446 197 I N 0.322 120.910 120.570 0.029 0.000 2.828 197 I HA 0.908 5.078 4.170 -0.000 0.000 0.302 197 I C -1.723 174.390 176.117 -0.007 0.000 1.101 197 I CA -1.051 60.259 61.300 0.018 0.000 1.031 197 I CB 2.516 40.532 38.000 0.028 0.000 1.231 197 I HN 0.541 nan 8.210 nan 0.000 0.427 198 V N 6.227 126.139 119.914 -0.003 0.000 2.524 198 V HA 0.538 4.658 4.120 -0.000 0.000 0.297 198 V C 0.173 176.297 176.094 0.049 0.000 1.035 198 V CA -0.422 61.855 62.300 -0.040 0.000 0.867 198 V CB 1.400 33.163 31.823 -0.101 0.000 1.004 198 V HN 0.909 nan 8.190 nan 0.000 0.426 199 R N 2.354 122.854 120.500 -0.000 0.000 1.933 199 R HA 0.490 4.830 4.340 -0.000 0.000 0.167 199 R C -0.300 176.061 176.300 0.101 0.000 1.823 199 R CA 0.201 56.330 56.100 0.049 0.000 1.418 199 R CB 0.445 30.746 30.300 0.002 0.000 1.174 199 R HN 0.805 nan 8.270 nan 0.000 0.476 200 E N 0.811 121.020 120.200 0.016 0.000 3.447 200 E HA -0.032 4.318 4.350 -0.000 0.000 0.317 200 E C -1.396 175.204 176.600 0.000 0.000 1.173 200 E CA -0.103 56.312 56.400 0.026 0.000 0.984 200 E CB -0.465 29.297 29.700 0.103 0.000 1.077 200 E HN 0.153 nan 8.360 nan 0.000 0.501 201 T N 2.818 117.366 114.554 -0.010 0.000 2.716 201 T HA 0.142 4.492 4.350 -0.000 0.000 0.335 201 T C 0.806 175.505 174.700 -0.002 0.000 1.081 201 T CA 0.200 62.293 62.100 -0.013 0.000 1.073 201 T CB 0.212 69.072 68.868 -0.014 0.000 0.993 201 T HN 0.385 nan 8.240 nan 0.000 0.547 202 K N 0.328 120.727 120.400 -0.003 0.000 2.576 202 K HA 0.167 4.487 4.320 -0.000 0.000 0.209 202 K C 1.458 178.059 176.600 0.002 0.000 1.049 202 K CA -0.174 56.114 56.287 0.002 0.000 1.140 202 K CB 0.225 32.727 32.500 0.002 0.000 0.871 202 K HN 0.456 nan 8.250 nan 0.000 0.479 203 K N 0.026 120.426 120.400 -0.000 0.000 2.281 203 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 203 K C 1.082 177.683 176.600 0.003 0.000 1.046 203 K CA 1.863 58.150 56.287 -0.000 0.000 0.938 203 K CB 0.171 32.669 32.500 -0.002 0.000 0.737 203 K HN 0.082 nan 8.250 nan 0.000 0.458 204 A N -1.597 121.226 122.820 0.005 0.000 1.570 204 A HA 0.689 5.009 4.320 -0.000 0.000 0.212 204 A C 0.202 177.792 177.584 0.009 0.000 1.855 204 A CA 0.244 52.285 52.037 0.007 0.000 1.415 204 A CB 0.244 19.248 19.000 0.007 0.000 1.376 204 A HN 0.561 nan 8.150 nan 0.000 0.370 205 A N 0.000 122.826 122.820 0.011 0.000 2.254 205 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486