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 1hqf_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.581 176.600 -0.031 0.000 0.988 6 K CA 0.000 56.180 56.287 -0.179 0.000 0.838 6 K CB 0.000 32.337 32.500 -0.271 0.000 1.064 7 P HA 0.576 nan 4.420 nan 0.000 0.301 7 P C -0.984 176.409 177.300 0.155 0.000 1.361 7 P CA -0.768 62.395 63.100 0.105 0.000 0.994 7 P CB 1.650 33.386 31.700 0.060 0.000 1.234 8 I N 1.428 122.048 120.570 0.084 0.000 2.466 8 I HA 0.409 4.574 4.170 -0.010 0.000 0.289 8 I C 0.185 176.285 176.117 -0.027 0.000 1.026 8 I CA -0.593 60.705 61.300 -0.005 0.000 1.078 8 I CB 1.875 39.746 38.000 -0.215 0.000 1.249 8 I HN 0.439 nan 8.210 nan 0.000 0.429 9 E N 6.487 126.681 120.200 -0.009 0.000 2.199 9 E HA 0.555 4.899 4.350 -0.010 0.000 0.265 9 E C -1.289 175.306 176.600 -0.009 0.000 0.882 9 E CA -0.616 55.788 56.400 0.008 0.000 0.759 9 E CB 2.259 31.990 29.700 0.052 0.000 1.148 9 E HN 0.462 nan 8.360 nan 0.000 0.412 10 I N 4.997 125.561 120.570 -0.011 0.000 2.353 10 I HA 0.300 4.464 4.170 -0.010 0.000 0.293 10 I C -0.251 175.868 176.117 0.003 0.000 0.992 10 I CA -0.776 60.512 61.300 -0.019 0.000 1.268 10 I CB 1.013 38.989 38.000 -0.040 0.000 1.387 10 I HN 0.359 nan 8.210 nan 0.000 0.478 11 I N 4.893 125.447 120.570 -0.027 0.000 2.433 11 I HA 0.401 4.565 4.170 -0.010 0.000 0.292 11 I C 0.519 176.624 176.117 -0.020 0.000 1.001 11 I CA -0.419 60.837 61.300 -0.072 0.000 1.119 11 I CB 1.498 39.416 38.000 -0.137 0.000 1.289 11 I HN 0.569 nan 8.210 nan 0.000 0.438 12 G N 3.861 112.653 108.800 -0.013 0.000 2.335 12 G HA2 0.560 4.514 3.960 -0.010 0.000 0.316 12 G HA3 0.560 4.514 3.960 -0.010 0.000 0.316 12 G C -0.118 174.814 174.900 0.054 0.000 1.129 12 G CA -0.397 44.715 45.100 0.020 0.000 0.899 12 G HN 0.756 nan 8.290 nan 0.000 0.448 13 A N 4.651 127.557 122.820 0.142 0.000 3.106 13 A HA 0.523 4.837 4.320 -0.010 0.000 0.306 13 A C -1.813 176.018 177.584 0.411 0.000 1.192 13 A CA -1.160 51.071 52.037 0.323 0.000 0.994 13 A CB 0.215 19.378 19.000 0.272 0.000 1.107 13 A HN 0.501 nan 8.150 nan 0.000 0.585 14 P HA 0.007 nan 4.420 nan 0.000 0.237 14 P C -0.858 176.736 177.300 0.491 0.000 1.149 14 P CA 1.011 64.279 63.100 0.281 0.000 1.254 14 P CB -0.442 31.349 31.700 0.151 0.000 1.382 15 F N 2.510 122.594 119.950 0.222 0.000 2.650 15 F HA 0.516 5.037 4.527 -0.010 0.000 0.320 15 F C 0.644 176.503 175.800 0.098 0.000 1.091 15 F CA -0.636 57.460 58.000 0.159 0.000 0.962 15 F CB 2.137 41.157 39.000 0.033 0.000 1.363 15 F HN 0.175 nan 8.300 nan 0.000 0.482 16 S N 0.193 115.442 115.700 -0.752 0.000 2.423 16 S HA 0.114 4.579 4.470 -0.010 0.000 0.243 16 S C 0.708 174.936 174.600 -0.619 0.000 0.939 16 S CA -0.318 57.594 58.200 -0.480 0.000 1.552 16 S CB -0.156 62.928 63.200 -0.194 0.000 1.245 16 S HN 0.447 nan 8.310 nan 0.000 0.635 17 K N 2.542 122.273 120.400 -1.116 0.000 2.442 17 K HA 0.270 4.584 4.320 -0.010 0.000 0.198 17 K C 1.837 178.241 176.600 -0.327 0.000 1.044 17 K CA 1.142 57.081 56.287 -0.580 0.000 0.948 17 K CB -1.039 31.211 32.500 -0.416 0.000 0.762 17 K HN 0.581 nan 8.250 nan 0.000 0.472 18 G N 0.059 108.668 108.800 -0.318 0.000 2.498 18 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.219 18 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.219 18 G C 0.171 174.909 174.900 -0.271 0.000 1.119 18 G CA 0.883 45.935 45.100 -0.079 0.000 0.766 18 G HN 0.441 nan 8.290 nan 0.000 0.552 19 Q N -2.090 117.523 119.800 -0.312 0.000 2.630 19 Q HA 0.437 4.771 4.340 -0.010 0.000 0.295 19 Q C -2.469 173.410 176.000 -0.202 0.000 0.944 19 Q CA -1.495 54.070 55.803 -0.398 0.000 0.766 19 Q CB 1.304 29.687 28.738 -0.593 0.000 1.471 19 Q HN -0.037 nan 8.270 nan 0.000 0.416 20 P HA -0.150 nan 4.420 nan 0.000 0.213 20 P C -0.624 176.646 177.300 -0.050 0.000 1.170 20 P CA 1.033 64.086 63.100 -0.079 0.000 0.893 20 P CB 0.100 31.767 31.700 -0.056 0.000 0.784 21 R N 1.106 121.590 120.500 -0.026 0.000 2.486 21 R HA 0.310 4.644 4.340 -0.010 0.000 0.303 21 R C 0.994 177.288 176.300 -0.010 0.000 0.958 21 R CA 0.142 56.239 56.100 -0.004 0.000 1.077 21 R CB -0.513 29.800 30.300 0.022 0.000 0.921 21 R HN 0.171 nan 8.270 nan 0.000 0.406 22 G N 0.446 109.241 108.800 -0.009 0.000 2.400 22 G HA2 0.476 4.430 3.960 -0.010 0.000 0.301 22 G HA3 0.476 4.430 3.960 -0.010 0.000 0.301 22 G C 0.715 175.618 174.900 0.007 0.000 1.154 22 G CA 0.097 45.191 45.100 -0.009 0.000 0.852 22 G HN 0.664 nan 8.290 nan 0.000 0.511 23 G N -0.513 108.294 108.800 0.011 0.000 3.134 23 G HA2 -0.161 3.793 3.960 -0.010 0.000 0.195 23 G HA3 -0.161 3.793 3.960 -0.010 0.000 0.195 23 G C 1.483 176.403 174.900 0.033 0.000 1.054 23 G CA 0.811 45.924 45.100 0.023 0.000 0.828 23 G HN 1.570 nan 8.290 nan 0.000 0.462 24 V N 1.412 121.348 119.914 0.035 0.000 2.527 24 V HA -0.174 3.940 4.120 -0.010 0.000 0.255 24 V C 2.545 178.682 176.094 0.072 0.000 1.081 24 V CA 2.754 65.086 62.300 0.053 0.000 1.092 24 V CB -0.718 31.140 31.823 0.059 0.000 0.673 24 V HN 0.709 nan 8.190 nan 0.000 0.470 25 E N 1.698 121.942 120.200 0.074 0.000 2.358 25 E HA -0.191 4.153 4.350 -0.010 0.000 0.195 25 E C 1.778 178.431 176.600 0.088 0.000 1.010 25 E CA 1.073 57.543 56.400 0.117 0.000 0.856 25 E CB -0.386 29.397 29.700 0.137 0.000 0.795 25 E HN 0.677 nan 8.360 nan 0.000 0.504 26 K N 0.871 121.307 120.400 0.060 0.000 2.525 26 K HA 0.072 4.386 4.320 -0.010 0.000 0.192 26 K C 1.870 178.494 176.600 0.040 0.000 1.029 26 K CA 0.437 56.750 56.287 0.044 0.000 1.029 26 K CB -0.073 32.447 32.500 0.033 0.000 0.814 26 K HN 0.258 nan 8.250 nan 0.000 0.503 27 G N 2.999 111.829 108.800 0.050 0.000 2.628 27 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.217 27 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.217 27 G C -1.025 173.893 174.900 0.031 0.000 1.240 27 G CA 0.716 45.840 45.100 0.041 0.000 0.792 27 G HN 0.202 nan 8.290 nan 0.000 0.593 28 P HA 0.009 nan 4.420 nan 0.000 0.221 28 P C 1.932 179.241 177.300 0.015 0.000 1.145 28 P CA 1.627 64.742 63.100 0.024 0.000 0.795 28 P CB -0.093 31.627 31.700 0.034 0.000 0.775 29 A N -0.194 122.638 122.820 0.020 0.000 1.930 29 A HA -0.014 4.300 4.320 -0.010 0.000 0.217 29 A C 2.230 179.819 177.584 0.008 0.000 1.175 29 A CA 1.833 53.879 52.037 0.013 0.000 0.627 29 A CB -1.338 17.672 19.000 0.018 0.000 0.815 29 A HN 0.211 nan 8.150 nan 0.000 0.443 30 A N -0.610 122.215 122.820 0.009 0.000 1.935 30 A HA 0.203 4.517 4.320 -0.010 0.000 0.214 30 A C 2.085 179.668 177.584 -0.001 0.000 1.178 30 A CA 1.002 53.042 52.037 0.005 0.000 0.640 30 A CB -0.484 18.521 19.000 0.008 0.000 0.825 30 A HN 0.396 nan 8.150 nan 0.000 0.447 31 L N -0.596 120.625 121.223 -0.002 0.000 2.042 31 L HA -0.190 4.144 4.340 -0.010 0.000 0.210 31 L C 2.840 179.701 176.870 -0.015 0.000 1.076 31 L CA 1.494 56.327 54.840 -0.011 0.000 0.749 31 L CB -0.367 41.684 42.059 -0.014 0.000 0.893 31 L HN 0.321 nan 8.230 nan 0.000 0.432 32 R N -0.213 120.280 120.500 -0.012 0.000 2.092 32 R HA -0.181 4.153 4.340 -0.010 0.000 0.231 32 R C 2.286 178.577 176.300 -0.014 0.000 1.119 32 R CA 1.190 57.281 56.100 -0.016 0.000 0.970 32 R CB -0.226 30.067 30.300 -0.013 0.000 0.864 32 R HN 0.085 nan 8.270 nan 0.000 0.440 33 K N 1.194 121.589 120.400 -0.009 0.000 2.209 33 K HA -0.065 4.249 4.320 -0.010 0.000 0.204 33 K C 1.363 177.957 176.600 -0.009 0.000 1.048 33 K CA 1.555 57.837 56.287 -0.008 0.000 0.940 33 K CB -0.101 32.396 32.500 -0.004 0.000 0.729 33 K HN 0.138 nan 8.250 nan 0.000 0.451 34 A N -0.226 122.588 122.820 -0.010 0.000 2.276 34 A HA 0.329 4.644 4.320 -0.010 0.000 0.212 34 A C 1.228 178.803 177.584 -0.014 0.000 1.230 34 A CA 0.478 52.509 52.037 -0.011 0.000 0.844 34 A CB -0.868 18.126 19.000 -0.010 0.000 0.860 34 A HN 0.534 nan 8.150 nan 0.000 0.486 35 G N -0.961 107.829 108.800 -0.017 0.000 2.176 35 G HA2 -0.274 3.681 3.960 -0.010 0.000 0.252 35 G HA3 -0.274 3.681 3.960 -0.010 0.000 0.252 35 G C 0.746 175.628 174.900 -0.030 0.000 1.024 35 G CA 0.537 45.624 45.100 -0.021 0.000 0.755 35 G HN 0.892 nan 8.290 nan 0.000 0.507 36 L N 0.372 121.575 121.223 -0.034 0.000 2.043 36 L HA -0.090 4.244 4.340 -0.010 0.000 0.212 36 L C 2.845 179.675 176.870 -0.066 0.000 1.075 36 L CA 2.886 57.697 54.840 -0.048 0.000 0.752 36 L CB -0.809 41.222 42.059 -0.047 0.000 0.891 36 L HN 0.395 nan 8.230 nan 0.000 0.432 37 V N -0.274 119.605 119.914 -0.058 0.000 2.220 37 V HA -0.305 3.810 4.120 -0.010 0.000 0.246 37 V C 2.505 178.559 176.094 -0.066 0.000 1.049 37 V CA 1.986 64.246 62.300 -0.067 0.000 1.003 37 V CB -1.080 30.714 31.823 -0.049 0.000 0.634 37 V HN 0.394 nan 8.190 nan 0.000 0.444 38 E N 0.747 120.920 120.200 -0.046 0.000 2.049 38 E HA -0.237 4.107 4.350 -0.010 0.000 0.198 38 E C 2.151 178.727 176.600 -0.041 0.000 1.007 38 E CA 1.642 58.020 56.400 -0.037 0.000 0.809 38 E CB -0.471 29.214 29.700 -0.026 0.000 0.749 38 E HN 0.580 nan 8.360 nan 0.000 0.450 39 K N 0.345 120.720 120.400 -0.042 0.000 2.074 39 K HA -0.165 4.150 4.320 -0.010 0.000 0.209 39 K C 2.245 178.810 176.600 -0.059 0.000 1.048 39 K CA 1.223 57.486 56.287 -0.041 0.000 0.926 39 K CB -0.369 32.108 32.500 -0.038 0.000 0.713 39 K HN 0.095 nan 8.250 nan 0.000 0.444 40 L N 1.253 122.420 121.223 -0.094 0.000 2.042 40 L HA -0.239 4.095 4.340 -0.010 0.000 0.210 40 L C 2.231 179.039 176.870 -0.103 0.000 1.076 40 L CA 1.488 56.237 54.840 -0.152 0.000 0.749 40 L CB -0.258 41.654 42.059 -0.246 0.000 0.893 40 L HN 0.169 nan 8.230 nan 0.000 0.432 41 K N -0.150 120.208 120.400 -0.070 0.000 2.152 41 K HA -0.206 4.108 4.320 -0.010 0.000 0.206 41 K C 1.731 178.326 176.600 -0.008 0.000 1.048 41 K CA 1.228 57.495 56.287 -0.033 0.000 0.933 41 K CB -0.139 32.344 32.500 -0.028 0.000 0.721 41 K HN 0.363 nan 8.250 nan 0.000 0.447 42 E N 0.782 120.975 120.200 -0.012 0.000 2.463 42 E HA -0.102 4.243 4.350 -0.010 0.000 0.201 42 E C 0.802 177.414 176.600 0.021 0.000 1.045 42 E CA 0.899 57.301 56.400 0.004 0.000 0.872 42 E CB -0.134 29.564 29.700 -0.003 0.000 0.797 42 E HN 0.447 nan 8.360 nan 0.000 0.538 43 T N -1.639 112.936 114.554 0.034 0.000 2.891 43 T HA 0.099 4.443 4.350 -0.010 0.000 0.294 43 T C 1.018 175.795 174.700 0.128 0.000 1.065 43 T CA -0.639 61.516 62.100 0.091 0.000 0.936 43 T CB 0.728 69.677 68.868 0.134 0.000 1.415 43 T HN 0.079 nan 8.240 nan 0.000 0.572 44 E N -1.004 119.319 120.200 0.204 0.000 2.489 44 E HA 0.119 4.463 4.350 -0.010 0.000 0.193 44 E C -0.758 175.864 176.600 0.036 0.000 1.057 44 E CA -0.194 56.261 56.400 0.092 0.000 0.866 44 E CB -0.318 29.405 29.700 0.039 0.000 0.916 44 E HN 0.555 nan 8.360 nan 0.000 0.500 45 Y N 1.481 121.788 120.300 0.013 0.000 2.361 45 Y HA 0.292 4.836 4.550 -0.011 0.000 0.332 45 Y C 0.437 176.314 175.900 -0.038 0.000 1.101 45 Y CA -1.484 56.615 58.100 -0.001 0.000 1.137 45 Y CB 0.852 39.306 38.460 -0.010 0.000 1.207 45 Y HN -0.091 nan 8.280 nan 0.000 0.463 46 N N 1.667 120.428 118.700 0.101 0.000 2.479 46 N HA 0.404 5.138 4.740 -0.010 0.000 0.285 46 N C -1.203 174.323 175.510 0.026 0.000 1.075 46 N CA -0.270 52.804 53.050 0.040 0.000 0.967 46 N CB 1.844 40.342 38.487 0.019 0.000 1.137 46 N HN 0.264 nan 8.380 nan 0.000 0.472 47 V N 1.773 121.680 119.914 -0.013 0.000 2.495 47 V HA 0.488 4.602 4.120 -0.010 0.000 0.298 47 V C 0.246 176.319 176.094 -0.034 0.000 1.031 47 V CA -0.914 61.357 62.300 -0.048 0.000 0.871 47 V CB 2.029 33.793 31.823 -0.098 0.000 0.988 47 V HN 0.576 nan 8.190 nan 0.000 0.432 48 R N 2.543 123.027 120.500 -0.026 0.000 2.439 48 R HA 0.365 4.699 4.340 -0.010 0.000 0.310 48 R C -1.238 175.060 176.300 -0.002 0.000 0.955 48 R CA -0.521 55.573 56.100 -0.011 0.000 0.853 48 R CB 1.449 31.751 30.300 0.003 0.000 1.171 48 R HN 0.855 nan 8.270 nan 0.000 0.449 49 D N 2.417 122.814 120.400 -0.005 0.000 2.280 49 D HA 0.010 4.644 4.640 -0.010 0.000 0.243 49 D C 0.218 176.545 176.300 0.045 0.000 1.129 49 D CA -0.023 53.984 54.000 0.012 0.000 0.848 49 D CB 0.974 41.769 40.800 -0.009 0.000 1.107 49 D HN 0.690 nan 8.370 nan 0.000 0.471 50 H N 3.655 122.704 119.070 -0.034 0.000 2.551 50 H HA 0.144 4.694 4.556 -0.010 0.000 0.266 50 H C 0.895 176.197 175.328 -0.043 0.000 0.964 50 H CA 1.290 57.318 56.048 -0.034 0.000 1.180 50 H CB 0.379 30.125 29.762 -0.027 0.000 1.408 50 H HN 0.740 nan 8.280 nan 0.000 0.563 51 G N 0.795 109.671 108.800 0.127 0.000 2.660 51 G HA2 -0.212 3.742 3.960 -0.010 0.000 0.215 51 G HA3 -0.212 3.742 3.960 -0.010 0.000 0.215 51 G C -1.221 173.714 174.900 0.058 0.000 1.345 51 G CA -0.141 44.998 45.100 0.064 0.000 0.877 51 G HN 0.369 nan 8.290 nan 0.000 0.549 52 D N 1.180 121.577 120.400 -0.005 0.000 2.427 52 D HA 0.410 5.044 4.640 -0.010 0.000 0.226 52 D C 0.904 177.091 176.300 -0.189 0.000 1.076 52 D CA -0.269 53.687 54.000 -0.074 0.000 0.849 52 D CB 1.005 41.764 40.800 -0.069 0.000 1.052 52 D HN 0.494 nan 8.370 nan 0.000 0.515 53 L N 2.157 123.207 121.223 -0.288 0.000 2.791 53 L HA 0.006 4.340 4.340 -0.010 0.000 0.276 53 L C 1.038 177.321 176.870 -0.978 0.000 1.136 53 L CA -0.028 54.495 54.840 -0.528 0.000 1.008 53 L CB -0.307 41.429 42.059 -0.537 0.000 1.348 53 L HN 0.279 nan 8.230 nan 0.000 0.476 54 A N 5.074 127.565 122.820 -0.548 0.000 2.488 54 A HA 0.431 4.745 4.320 -0.010 0.000 0.249 54 A C -0.504 176.784 177.584 -0.494 0.000 1.083 54 A CA -0.049 51.730 52.037 -0.430 0.000 0.768 54 A CB -0.086 18.805 19.000 -0.183 0.000 1.017 54 A HN 0.477 nan 8.150 nan 0.000 0.496 55 F N 2.532 122.477 119.950 -0.009 0.000 2.402 55 F HA 0.382 4.903 4.527 -0.010 0.000 0.355 55 F C 0.580 176.376 175.800 -0.007 0.000 1.123 55 F CA -1.050 56.925 58.000 -0.042 0.000 1.021 55 F CB 1.375 40.323 39.000 -0.087 0.000 1.160 55 F HN 0.495 nan 8.300 nan 0.000 0.451 56 V N 0.244 120.249 119.914 0.152 0.000 2.599 56 V HA 0.127 4.241 4.120 -0.010 0.000 0.300 56 V C 0.217 176.372 176.094 0.102 0.000 1.034 56 V CA -0.417 61.937 62.300 0.090 0.000 1.115 56 V CB 0.648 32.499 31.823 0.047 0.000 0.934 56 V HN 0.657 nan 8.190 nan 0.000 0.485 57 D N 3.472 123.930 120.400 0.096 0.000 2.264 57 D HA 0.249 4.884 4.640 -0.010 0.000 0.250 57 D C -0.256 176.085 176.300 0.070 0.000 1.113 57 D CA -0.214 53.846 54.000 0.100 0.000 0.871 57 D CB 1.944 42.805 40.800 0.102 0.000 1.167 57 D HN 0.564 nan 8.370 nan 0.000 0.447 58 V N 7.315 127.270 119.914 0.069 0.000 2.364 58 V HA 0.096 4.210 4.120 -0.010 0.000 0.252 58 V C -1.617 174.510 176.094 0.055 0.000 1.075 58 V CA -1.081 61.251 62.300 0.053 0.000 1.033 58 V CB 0.260 32.112 31.823 0.049 0.000 1.116 58 V HN 0.454 nan 8.190 nan 0.000 0.488 59 P HA -0.016 nan 4.420 nan 0.000 0.265 59 P C 0.191 177.518 177.300 0.046 0.000 1.193 59 P CA 0.141 63.268 63.100 0.044 0.000 0.765 59 P CB 0.208 31.930 31.700 0.036 0.000 0.823 60 N N 1.246 119.973 118.700 0.046 0.000 2.573 60 N HA -0.204 4.530 4.740 -0.010 0.000 0.280 60 N C -0.901 174.645 175.510 0.059 0.000 1.187 60 N CA 0.637 53.716 53.050 0.048 0.000 0.717 60 N CB -1.184 37.329 38.487 0.043 0.000 0.899 60 N HN 0.403 nan 8.380 nan 0.000 0.546 61 D N 1.032 121.472 120.400 0.066 0.000 2.317 61 D HA 0.298 4.932 4.640 -0.010 0.000 0.234 61 D C -0.660 175.694 176.300 0.090 0.000 1.112 61 D CA -0.084 53.965 54.000 0.082 0.000 0.840 61 D CB 0.715 41.569 40.800 0.089 0.000 1.078 61 D HN 0.361 nan 8.370 nan 0.000 0.486 62 S N 4.007 119.770 115.700 0.105 0.000 2.554 62 S HA 0.366 4.830 4.470 -0.010 0.000 0.278 62 S C -2.291 172.398 174.600 0.149 0.000 1.242 62 S CA -1.229 57.038 58.200 0.112 0.000 1.051 62 S CB 1.508 64.774 63.200 0.110 0.000 0.986 62 S HN 0.347 nan 8.310 nan 0.000 0.502 63 P HA 0.099 nan 4.420 nan 0.000 0.259 63 P C -0.363 177.043 177.300 0.177 0.000 1.635 63 P CA -0.309 62.876 63.100 0.141 0.000 1.199 63 P CB -0.631 31.120 31.700 0.084 0.000 1.850 64 F N 4.156 124.154 119.950 0.080 0.000 2.321 64 F HA -0.204 4.317 4.527 -0.010 0.000 0.296 64 F C 1.370 177.206 175.800 0.060 0.000 1.210 64 F CA 1.117 59.164 58.000 0.078 0.000 0.870 64 F CB -0.918 38.147 39.000 0.108 0.000 1.105 64 F HN 0.474 nan 8.300 nan 0.000 0.580 65 Q N 1.248 120.937 119.800 -0.185 0.000 2.061 65 Q HA -0.362 3.972 4.340 -0.010 0.000 0.228 65 Q C 0.874 176.838 176.000 -0.059 0.000 2.768 65 Q CA 1.897 57.580 55.803 -0.199 0.000 0.546 65 Q CB -1.508 27.018 28.738 -0.354 0.000 1.082 65 Q HN 0.577 nan 8.270 nan 0.000 0.476 66 I N -0.006 120.554 120.570 -0.017 0.000 3.565 66 I HA 0.089 4.253 4.170 -0.010 0.000 0.287 66 I C 0.229 176.390 176.117 0.073 0.000 1.193 66 I CA 0.358 61.672 61.300 0.023 0.000 1.402 66 I CB 1.142 39.149 38.000 0.013 0.000 1.284 66 I HN 0.155 nan 8.210 nan 0.000 0.454 67 V N 3.571 123.568 119.914 0.140 0.000 2.557 67 V HA -0.065 4.050 4.120 -0.010 0.000 0.301 67 V C 0.405 176.604 176.094 0.174 0.000 1.026 67 V CA 0.338 62.748 62.300 0.183 0.000 1.137 67 V CB -0.658 31.345 31.823 0.300 0.000 0.917 67 V HN 0.205 nan 8.190 nan 0.000 0.484 68 K N 3.523 123.996 120.400 0.123 0.000 2.210 68 K HA 0.419 4.734 4.320 -0.010 0.000 0.236 68 K C 0.597 177.274 176.600 0.129 0.000 1.016 68 K CA -0.963 55.388 56.287 0.107 0.000 0.913 68 K CB 0.495 33.027 32.500 0.053 0.000 1.141 68 K HN 0.616 nan 8.250 nan 0.000 0.462 69 N N 1.214 119.982 118.700 0.114 0.000 2.704 69 N HA -0.165 4.569 4.740 -0.010 0.000 0.259 69 N C -1.820 173.810 175.510 0.199 0.000 0.957 69 N CA 0.281 53.409 53.050 0.129 0.000 0.804 69 N CB -0.855 37.683 38.487 0.084 0.000 0.917 69 N HN 0.520 nan 8.380 nan 0.000 0.545 70 P HA -0.197 nan 4.420 nan 0.000 0.211 70 P C 1.292 178.737 177.300 0.241 0.000 1.179 70 P CA 1.309 64.637 63.100 0.380 0.000 0.910 70 P CB -0.000 31.907 31.700 0.345 0.000 0.785 71 R N 0.030 120.608 120.500 0.130 0.000 2.117 71 R HA -0.096 4.238 4.340 -0.010 0.000 0.243 71 R C 2.733 179.014 176.300 -0.032 0.000 1.143 71 R CA 1.837 57.947 56.100 0.015 0.000 0.968 71 R CB -1.020 29.308 30.300 0.048 0.000 0.863 71 R HN 0.250 nan 8.270 nan 0.000 0.444 72 S N 0.525 116.261 115.700 0.061 0.000 2.378 72 S HA -0.137 4.327 4.470 -0.010 0.000 0.221 72 S C 2.093 176.700 174.600 0.010 0.000 1.037 72 S CA 1.642 59.902 58.200 0.100 0.000 1.069 72 S CB -0.338 63.011 63.200 0.248 0.000 1.006 72 S HN 0.096 nan 8.310 nan 0.000 0.423 73 V N 1.703 121.710 119.914 0.156 0.000 2.828 73 V HA -0.116 3.998 4.120 -0.010 0.000 0.260 73 V C 2.385 178.295 176.094 -0.307 0.000 1.101 73 V CA 1.682 64.047 62.300 0.108 0.000 1.123 73 V CB -1.449 30.627 31.823 0.422 0.000 0.704 73 V HN 0.607 nan 8.190 nan 0.000 0.493 74 G N -0.087 108.295 108.800 -0.696 0.000 2.411 74 G HA2 -0.190 3.764 3.960 -0.010 0.000 0.213 74 G HA3 -0.190 3.764 3.960 -0.010 0.000 0.213 74 G C 1.585 176.392 174.900 -0.155 0.000 1.166 74 G CA 0.734 45.278 45.100 -0.927 0.000 0.802 74 G HN 0.474 nan 8.290 nan 0.000 0.533 75 K N 1.119 121.371 120.400 -0.246 0.000 2.186 75 K HA 0.343 4.657 4.320 -0.010 0.000 0.202 75 K C 2.503 178.869 176.600 -0.390 0.000 1.052 75 K CA 1.222 57.343 56.287 -0.276 0.000 0.965 75 K CB -0.466 31.929 32.500 -0.174 0.000 0.746 75 K HN 0.116 nan 8.250 nan 0.000 0.457 76 A N 0.935 123.434 122.820 -0.535 0.000 1.930 76 A HA -0.099 4.215 4.320 -0.010 0.000 0.217 76 A C 1.911 179.036 177.584 -0.765 0.000 1.175 76 A CA 1.566 53.016 52.037 -0.979 0.000 0.627 76 A CB -0.539 17.347 19.000 -1.856 0.000 0.815 76 A HN 0.391 nan 8.150 nan 0.000 0.443 77 N N -0.722 117.697 118.700 -0.468 0.000 2.409 77 N HA -0.102 4.633 4.740 -0.010 0.000 0.179 77 N C 1.715 176.980 175.510 -0.408 0.000 1.032 77 N CA 1.111 54.060 53.050 -0.170 0.000 0.898 77 N CB 0.001 38.620 38.487 0.220 0.000 0.971 77 N HN 0.792 nan 8.380 nan 0.000 0.441 78 E N 1.251 120.893 120.200 -0.930 0.000 2.076 78 E HA -0.171 4.173 4.350 -0.010 0.000 0.190 78 E C 1.909 178.050 176.600 -0.765 0.000 0.979 78 E CA 0.651 56.015 56.400 -1.727 0.000 0.807 78 E CB 0.048 28.619 29.700 -1.883 0.000 0.761 78 E HN 0.270 nan 8.360 nan 0.000 0.454 79 Q N 0.305 119.833 119.800 -0.454 0.000 2.124 79 Q HA -0.190 4.144 4.340 -0.010 0.000 0.202 79 Q C 2.250 178.182 176.000 -0.114 0.000 0.977 79 Q CA 1.301 56.986 55.803 -0.198 0.000 0.850 79 Q CB -0.053 28.678 28.738 -0.011 0.000 0.901 79 Q HN 0.349 nan 8.270 nan 0.000 0.429 80 L N 0.641 121.802 121.223 -0.104 0.000 2.007 80 L HA 0.008 4.343 4.340 -0.010 0.000 0.205 80 L C 2.331 179.178 176.870 -0.039 0.000 1.073 80 L CA 2.266 57.089 54.840 -0.027 0.000 0.744 80 L CB -1.234 40.831 42.059 0.010 0.000 0.898 80 L HN 0.227 nan 8.230 nan 0.000 0.435 81 A N 0.018 122.811 122.820 -0.045 0.000 1.915 81 A HA -0.316 3.998 4.320 -0.010 0.000 0.220 81 A C 2.470 180.055 177.584 0.003 0.000 1.198 81 A CA 2.894 54.948 52.037 0.029 0.000 0.647 81 A CB -1.533 17.523 19.000 0.095 0.000 0.825 81 A HN 0.708 nan 8.150 nan 0.000 0.456 82 A N -0.676 122.105 122.820 -0.066 0.000 1.859 82 A HA -0.138 4.176 4.320 -0.010 0.000 0.218 82 A C 2.244 179.821 177.584 -0.012 0.000 1.209 82 A CA 2.540 54.550 52.037 -0.045 0.000 0.639 82 A CB -1.370 17.577 19.000 -0.088 0.000 0.835 82 A HN 0.714 nan 8.150 nan 0.000 0.450 83 V N -0.238 119.659 119.914 -0.029 0.000 2.324 83 V HA -0.278 3.836 4.120 -0.010 0.000 0.250 83 V C 2.546 178.631 176.094 -0.014 0.000 1.060 83 V CA 2.066 64.347 62.300 -0.031 0.000 1.042 83 V CB -1.146 30.588 31.823 -0.147 0.000 0.650 83 V HN 0.386 nan 8.190 nan 0.000 0.450 84 V N 0.492 120.404 119.914 -0.004 0.000 2.255 84 V HA -0.280 3.834 4.120 -0.010 0.000 0.247 84 V C 2.756 178.888 176.094 0.063 0.000 1.051 84 V CA 2.209 64.526 62.300 0.028 0.000 1.018 84 V CB -1.278 30.581 31.823 0.059 0.000 0.641 84 V HN 0.570 nan 8.190 nan 0.000 0.445 85 A N -0.515 122.351 122.820 0.077 0.000 1.972 85 A HA -0.236 4.079 4.320 -0.010 0.000 0.219 85 A C 2.149 179.781 177.584 0.080 0.000 1.169 85 A CA 1.898 53.995 52.037 0.099 0.000 0.635 85 A CB -0.509 18.544 19.000 0.087 0.000 0.810 85 A HN 0.522 nan 8.150 nan 0.000 0.446 86 E N -0.115 120.120 120.200 0.058 0.000 2.085 86 E HA -0.118 4.226 4.350 -0.010 0.000 0.194 86 E C 2.114 178.753 176.600 0.066 0.000 0.994 86 E CA 2.071 58.505 56.400 0.056 0.000 0.801 86 E CB -0.440 29.293 29.700 0.055 0.000 0.743 86 E HN 0.618 nan 8.360 nan 0.000 0.453 87 T N 0.412 115.007 114.554 0.068 0.000 2.770 87 T HA -0.075 4.269 4.350 -0.010 0.000 0.258 87 T C 1.652 176.402 174.700 0.083 0.000 1.039 87 T CA 0.784 62.927 62.100 0.071 0.000 1.143 87 T CB -0.274 68.629 68.868 0.058 0.000 0.866 87 T HN 0.050 nan 8.240 nan 0.000 0.428 88 Q N 1.193 121.050 119.800 0.095 0.000 2.224 88 Q HA -0.198 4.137 4.340 -0.010 0.000 0.213 88 Q C 2.173 178.288 176.000 0.192 0.000 0.998 88 Q CA 1.607 57.507 55.803 0.161 0.000 0.895 88 Q CB -0.357 28.518 28.738 0.228 0.000 0.926 88 Q HN 0.530 nan 8.270 nan 0.000 0.417 89 K N 0.139 120.613 120.400 0.123 0.000 2.103 89 K HA -0.055 4.259 4.320 -0.010 0.000 0.204 89 K C 1.459 178.103 176.600 0.074 0.000 1.052 89 K CA 0.821 57.158 56.287 0.083 0.000 0.945 89 K CB 0.110 32.643 32.500 0.055 0.000 0.722 89 K HN 0.180 nan 8.250 nan 0.000 0.443 90 N N -0.096 118.647 118.700 0.072 0.000 2.520 90 N HA -0.081 4.653 4.740 -0.010 0.000 0.185 90 N C 1.074 176.625 175.510 0.069 0.000 1.068 90 N CA 1.340 54.426 53.050 0.059 0.000 0.911 90 N CB 0.501 39.020 38.487 0.054 0.000 0.961 90 N HN 0.522 nan 8.380 nan 0.000 0.446 91 G N 0.383 109.242 108.800 0.098 0.000 2.194 91 G HA2 -0.282 3.672 3.960 -0.010 0.000 0.236 91 G HA3 -0.282 3.672 3.960 -0.010 0.000 0.236 91 G C 0.415 175.375 174.900 0.100 0.000 0.987 91 G CA 0.609 45.776 45.100 0.111 0.000 0.635 91 G HN 0.557 nan 8.290 nan 0.000 0.520 92 T N -0.034 114.573 114.554 0.087 0.000 2.868 92 T HA 0.623 4.967 4.350 -0.010 0.000 0.292 92 T C 0.640 175.391 174.700 0.084 0.000 1.028 92 T CA -0.656 61.496 62.100 0.087 0.000 1.059 92 T CB 0.996 69.906 68.868 0.071 0.000 0.991 92 T HN 0.405 nan 8.240 nan 0.000 0.531 93 I N 3.612 124.251 120.570 0.115 0.000 2.371 93 I HA 0.203 4.367 4.170 -0.010 0.000 0.290 93 I C 1.038 177.200 176.117 0.076 0.000 1.028 93 I CA -0.269 61.099 61.300 0.112 0.000 1.345 93 I CB 0.558 38.711 38.000 0.255 0.000 1.407 93 I HN 0.905 nan 8.210 nan 0.000 0.501 94 S N 6.240 121.950 115.700 0.018 0.000 2.513 94 S HA 0.604 5.068 4.470 -0.010 0.000 0.276 94 S C -0.291 174.339 174.600 0.050 0.000 1.254 94 S CA -0.692 57.517 58.200 0.015 0.000 1.053 94 S CB 1.423 64.612 63.200 -0.018 0.000 0.958 94 S HN 0.329 nan 8.310 nan 0.000 0.491 95 V N 3.577 123.518 119.914 0.045 0.000 2.385 95 V HA 0.256 4.370 4.120 -0.010 0.000 0.277 95 V C -0.381 175.729 176.094 0.026 0.000 1.012 95 V CA -0.856 61.480 62.300 0.061 0.000 0.832 95 V CB 1.223 33.089 31.823 0.072 0.000 1.028 95 V HN 0.823 nan 8.190 nan 0.000 0.436 96 V N 6.209 126.144 119.914 0.034 0.000 2.338 96 V HA 0.249 4.363 4.120 -0.010 0.000 0.255 96 V C 0.451 176.561 176.094 0.026 0.000 1.082 96 V CA -0.144 62.178 62.300 0.036 0.000 0.951 96 V CB 0.472 32.338 31.823 0.072 0.000 1.102 96 V HN 0.628 nan 8.190 nan 0.000 0.489 97 L N 4.562 125.797 121.223 0.020 0.000 2.426 97 L HA 0.575 4.909 4.340 -0.010 0.000 0.271 97 L C 0.987 177.885 176.870 0.046 0.000 1.169 97 L CA 0.470 55.320 54.840 0.016 0.000 0.836 97 L CB 0.477 42.543 42.059 0.012 0.000 1.112 97 L HN 0.715 nan 8.230 nan 0.000 0.465 98 G N 1.136 109.963 108.800 0.045 0.000 3.022 98 G HA2 0.690 4.644 3.960 -0.010 0.000 0.284 98 G HA3 0.690 4.644 3.960 -0.010 0.000 0.284 98 G C -0.527 174.436 174.900 0.105 0.000 1.375 98 G CA -0.004 45.150 45.100 0.090 0.000 0.902 98 G HN 0.740 nan 8.290 nan 0.000 0.538 99 G N -1.087 107.807 108.800 0.157 0.000 3.175 99 G HA2 0.497 4.451 3.960 -0.010 0.000 0.153 99 G HA3 0.497 4.451 3.960 -0.010 0.000 0.153 99 G C -0.357 174.634 174.900 0.152 0.000 1.216 99 G CA 0.347 45.540 45.100 0.154 0.000 0.943 99 G HN 0.921 nan 8.290 nan 0.000 0.611 100 D N -2.159 118.338 120.400 0.162 0.000 2.406 100 D HA -0.085 4.549 4.640 -0.010 0.000 0.234 100 D C 0.737 177.210 176.300 0.288 0.000 1.196 100 D CA 0.239 54.373 54.000 0.224 0.000 0.881 100 D CB 0.286 41.221 40.800 0.226 0.000 1.205 100 D HN 0.547 nan 8.370 nan 0.000 0.453 101 H N -0.519 118.667 119.070 0.195 0.000 2.568 101 H HA -0.023 4.527 4.556 -0.009 0.000 0.275 101 H C 1.141 176.627 175.328 0.264 0.000 1.028 101 H CA 0.361 56.517 56.048 0.181 0.000 1.173 101 H CB 0.285 30.133 29.762 0.143 0.000 1.335 101 H HN 0.473 nan 8.280 nan 0.000 0.614 102 S N -0.531 115.416 115.700 0.412 0.000 2.593 102 S HA -0.019 4.445 4.470 -0.010 0.000 0.217 102 S C 1.475 176.258 174.600 0.306 0.000 0.966 102 S CA -0.119 58.282 58.200 0.336 0.000 0.914 102 S CB 0.069 63.451 63.200 0.303 0.000 0.776 102 S HN 0.287 nan 8.310 nan 0.000 0.523 103 M N 1.299 121.087 119.600 0.313 0.000 2.563 103 M HA 0.398 4.872 4.480 -0.010 0.000 0.231 103 M C 1.924 178.382 176.300 0.264 0.000 1.136 103 M CA 0.014 55.450 55.300 0.227 0.000 1.026 103 M CB -1.337 31.380 32.600 0.194 0.000 1.597 103 M HN 0.547 nan 8.290 nan 0.000 0.495 104 A N 1.218 124.254 122.820 0.360 0.000 1.897 104 A HA -0.079 4.235 4.320 -0.010 0.000 0.215 104 A C 2.096 179.890 177.584 0.349 0.000 1.181 104 A CA 0.967 53.257 52.037 0.422 0.000 0.620 104 A CB -0.508 18.858 19.000 0.609 0.000 0.821 104 A HN 0.513 nan 8.150 nan 0.000 0.443 105 I N -0.524 120.227 120.570 0.301 0.000 2.091 105 I HA -0.187 3.978 4.170 -0.010 0.000 0.239 105 I C 2.599 178.892 176.117 0.293 0.000 1.061 105 I CA 1.418 62.877 61.300 0.265 0.000 1.317 105 I CB -1.644 36.480 38.000 0.206 0.000 1.031 105 I HN 0.250 nan 8.210 nan 0.000 0.401 106 G N 0.833 109.814 108.800 0.301 0.000 2.628 106 G HA2 -0.397 3.557 3.960 -0.010 0.000 0.217 106 G HA3 -0.397 3.557 3.960 -0.010 0.000 0.217 106 G C 1.762 176.779 174.900 0.194 0.000 1.240 106 G CA 1.942 47.190 45.100 0.247 0.000 0.792 106 G HN 0.477 nan 8.290 nan 0.000 0.593 107 S N 0.442 116.253 115.700 0.185 0.000 2.389 107 S HA -0.194 4.270 4.470 -0.010 0.000 0.229 107 S C 2.462 177.134 174.600 0.120 0.000 1.048 107 S CA 1.836 60.147 58.200 0.185 0.000 1.117 107 S CB -0.449 62.917 63.200 0.276 0.000 1.020 107 S HN 0.363 nan 8.310 nan 0.000 0.430 108 I N 0.868 121.480 120.570 0.070 0.000 2.151 108 I HA -0.195 3.969 4.170 -0.010 0.000 0.243 108 I C 2.743 178.876 176.117 0.027 0.000 1.080 108 I CA 1.493 62.719 61.300 -0.123 0.000 1.339 108 I CB -0.849 37.163 38.000 0.020 0.000 1.039 108 I HN 0.328 nan 8.210 nan 0.000 0.409 109 S N 0.881 116.662 115.700 0.134 0.000 2.365 109 S HA -0.182 4.283 4.470 -0.010 0.000 0.221 109 S C 2.171 176.867 174.600 0.161 0.000 1.037 109 S CA 1.658 59.962 58.200 0.172 0.000 1.060 109 S CB -1.004 62.374 63.200 0.298 0.000 0.974 109 S HN 0.652 nan 8.310 nan 0.000 0.427 110 G N 0.493 109.393 108.800 0.165 0.000 2.547 110 G HA2 -0.339 3.615 3.960 -0.010 0.000 0.221 110 G HA3 -0.339 3.615 3.960 -0.010 0.000 0.221 110 G C 1.167 176.178 174.900 0.185 0.000 1.140 110 G CA 1.585 46.770 45.100 0.142 0.000 0.760 110 G HN 0.711 nan 8.290 nan 0.000 0.583 111 H N 0.553 119.651 119.070 0.047 0.000 2.321 111 H HA 0.040 4.591 4.556 -0.010 0.000 0.300 111 H C 2.866 178.253 175.328 0.098 0.000 1.087 111 H CA 0.916 56.999 56.048 0.058 0.000 1.319 111 H CB 0.026 29.756 29.762 -0.055 0.000 1.379 111 H HN 0.357 nan 8.280 nan 0.000 0.501 112 A N 1.076 123.941 122.820 0.075 0.000 2.076 112 A HA -0.186 4.128 4.320 -0.010 0.000 0.220 112 A C 2.371 179.994 177.584 0.066 0.000 1.160 112 A CA 1.318 53.360 52.037 0.009 0.000 0.653 112 A CB -0.465 18.538 19.000 0.006 0.000 0.801 112 A HN 0.466 nan 8.150 nan 0.000 0.455 113 R N -0.933 119.630 120.500 0.104 0.000 2.081 113 R HA -0.087 4.248 4.340 -0.010 0.000 0.235 113 R C 1.837 178.176 176.300 0.065 0.000 1.131 113 R CA 1.677 57.828 56.100 0.085 0.000 0.960 113 R CB -0.322 30.035 30.300 0.095 0.000 0.856 113 R HN 0.427 nan 8.270 nan 0.000 0.436 114 V N -0.861 119.122 119.914 0.114 0.000 2.992 114 V HA -0.050 4.064 4.120 -0.010 0.000 0.250 114 V C -0.084 175.894 176.094 -0.194 0.000 1.090 114 V CA 1.022 63.333 62.300 0.018 0.000 1.101 114 V CB -0.222 31.687 31.823 0.144 0.000 0.743 114 V HN 0.303 nan 8.190 nan 0.000 0.468 115 H N 0.329 119.435 119.070 0.059 0.000 2.607 115 H HA 0.277 4.828 4.556 -0.009 0.000 0.248 115 H C -2.130 173.152 175.328 -0.076 0.000 1.355 115 H CA -1.530 54.517 56.048 -0.000 0.000 1.524 115 H CB 0.953 30.725 29.762 0.017 0.000 1.563 115 H HN 0.085 nan 8.280 nan 0.000 0.509 116 P HA -0.078 nan 4.420 nan 0.000 0.242 116 P C 0.161 177.459 177.300 -0.004 0.000 1.197 116 P CA 0.738 63.840 63.100 0.002 0.000 0.765 116 P CB 0.526 32.228 31.700 0.004 0.000 0.936 117 D N -0.514 119.892 120.400 0.010 0.000 2.369 117 D HA 0.026 4.661 4.640 -0.010 0.000 0.211 117 D C 0.967 177.264 176.300 -0.005 0.000 1.077 117 D CA -0.260 53.744 54.000 0.006 0.000 0.842 117 D CB -0.530 40.281 40.800 0.018 0.000 0.947 117 D HN 0.108 nan 8.370 nan 0.000 0.509 118 L N 1.060 122.259 121.223 -0.039 0.000 2.482 118 L HA 0.289 4.624 4.340 -0.010 0.000 0.273 118 L C 0.456 177.316 176.870 -0.016 0.000 1.228 118 L CA -1.444 53.356 54.840 -0.067 0.000 0.827 118 L CB -0.153 41.752 42.059 -0.257 0.000 1.099 118 L HN 0.176 nan 8.230 nan 0.000 0.494 119 C N -0.781 118.537 119.300 0.030 0.000 2.656 119 C HA 0.976 5.431 4.460 -0.010 0.000 0.404 119 C C -0.020 175.047 174.990 0.129 0.000 1.423 119 C CA -0.958 58.105 59.018 0.076 0.000 1.784 119 C CB 1.194 28.990 27.740 0.094 0.000 2.093 119 C HN 0.786 nan 8.230 nan 0.000 0.492 120 V N 1.095 121.105 119.914 0.160 0.000 2.752 120 V HA 0.390 4.504 4.120 -0.010 0.000 0.302 120 V C -1.327 174.885 176.094 0.196 0.000 1.133 120 V CA -0.028 62.403 62.300 0.219 0.000 0.919 120 V CB 1.486 33.456 31.823 0.245 0.000 1.026 120 V HN 0.715 nan 8.190 nan 0.000 0.429 121 I N 4.739 125.423 120.570 0.189 0.000 2.312 121 I HA 0.326 4.490 4.170 -0.010 0.000 0.290 121 I C -0.451 175.764 176.117 0.164 0.000 1.008 121 I CA -0.425 60.967 61.300 0.154 0.000 1.226 121 I CB 1.173 39.243 38.000 0.116 0.000 1.371 121 I HN 0.685 nan 8.210 nan 0.000 0.468 122 W N 8.231 129.500 121.300 -0.051 0.000 2.322 122 W HA 0.487 5.142 4.660 -0.009 0.000 0.321 122 W C -1.293 175.234 176.519 0.013 0.000 0.991 122 W CA -0.751 56.577 57.345 -0.027 0.000 1.448 122 W CB 1.450 30.794 29.460 -0.193 0.000 1.239 122 W HN 0.108 nan 8.180 nan 0.000 0.399 123 V N 6.611 126.399 119.914 -0.210 0.000 2.339 123 V HA 0.215 4.329 4.120 -0.010 0.000 0.261 123 V C 0.009 175.919 176.094 -0.306 0.000 1.058 123 V CA 0.235 62.307 62.300 -0.380 0.000 0.897 123 V CB 0.757 31.926 31.823 -1.089 0.000 1.052 123 V HN 0.418 nan 8.190 nan 0.000 0.480 124 D N 3.180 123.596 120.400 0.026 0.000 2.609 124 D HA 0.525 5.159 4.640 -0.010 0.000 0.239 124 D C 0.559 176.895 176.300 0.060 0.000 1.229 124 D CA -0.015 54.067 54.000 0.137 0.000 0.808 124 D CB 2.780 43.872 40.800 0.487 0.000 1.448 124 D HN 0.337 nan 8.370 nan 0.000 0.433 125 A N 1.373 124.120 122.820 -0.123 0.000 1.970 125 A HA 0.034 4.348 4.320 -0.010 0.000 0.216 125 A C 0.425 177.731 177.584 -0.464 0.000 1.170 125 A CA 1.145 52.965 52.037 -0.363 0.000 0.645 125 A CB -0.463 18.193 19.000 -0.574 0.000 0.816 125 A HN 0.610 nan 8.150 nan 0.000 0.447 126 H N -1.781 117.340 119.070 0.085 0.000 2.502 126 H HA 0.427 4.977 4.556 -0.009 0.000 0.338 126 H C 1.413 176.758 175.328 0.028 0.000 1.155 126 H CA 0.108 56.170 56.048 0.023 0.000 1.237 126 H CB 0.997 30.779 29.762 0.034 0.000 1.534 126 H HN 0.152 nan 8.280 nan 0.000 0.523 127 T N -2.203 112.283 114.554 -0.114 0.000 2.896 127 T HA -0.093 4.251 4.350 -0.010 0.000 0.263 127 T C 0.329 174.956 174.700 -0.121 0.000 1.050 127 T CA 0.690 62.491 62.100 -0.499 0.000 1.140 127 T CB -0.145 68.353 68.868 -0.616 0.000 0.877 127 T HN 0.734 nan 8.240 nan 0.000 0.457 128 D N 0.068 120.462 120.400 -0.010 0.000 3.012 128 D HA -0.137 4.498 4.640 -0.010 0.000 0.222 128 D C 0.216 176.478 176.300 -0.064 0.000 1.167 128 D CA 0.488 54.493 54.000 0.008 0.000 0.854 128 D CB -1.583 39.279 40.800 0.102 0.000 1.107 128 D HN 0.474 nan 8.370 nan 0.000 0.421 129 I N 0.192 120.712 120.570 -0.084 0.000 3.812 129 I HA 0.059 4.223 4.170 -0.010 0.000 0.319 129 I C 0.189 176.254 176.117 -0.087 0.000 1.353 129 I CA -0.371 60.879 61.300 -0.082 0.000 1.170 129 I CB -0.192 37.781 38.000 -0.044 0.000 1.057 129 I HN -0.081 nan 8.210 nan 0.000 0.411 130 N N 0.828 119.486 118.700 -0.070 0.000 2.513 130 N HA 0.282 5.016 4.740 -0.010 0.000 0.274 130 N C 0.251 175.670 175.510 -0.152 0.000 1.189 130 N CA 0.252 53.253 53.050 -0.082 0.000 0.975 130 N CB 0.991 39.457 38.487 -0.036 0.000 1.157 130 N HN 0.327 nan 8.380 nan 0.000 0.465 131 T N -2.435 111.989 114.554 -0.216 0.000 2.949 131 T HA 0.426 4.771 4.350 -0.010 0.000 0.287 131 T C -2.042 172.558 174.700 -0.168 0.000 1.034 131 T CA -1.854 60.008 62.100 -0.396 0.000 1.018 131 T CB 1.854 70.372 68.868 -0.584 0.000 1.135 131 T HN 0.096 nan 8.240 nan 0.000 0.532 132 P HA 0.000 nan 4.420 nan 0.000 0.222 132 P C 1.281 178.619 177.300 0.062 0.000 1.142 132 P CA 0.860 64.024 63.100 0.108 0.000 0.788 132 P CB -0.120 31.781 31.700 0.334 0.000 0.767 133 L N -1.709 119.522 121.223 0.013 0.000 2.102 133 L HA -0.047 4.287 4.340 -0.010 0.000 0.202 133 L C 2.573 179.427 176.870 -0.027 0.000 1.076 133 L CA 1.921 56.761 54.840 -0.001 0.000 0.761 133 L CB -1.894 40.166 42.059 0.002 0.000 0.921 133 L HN 0.089 nan 8.230 nan 0.000 0.444 134 T N -2.536 111.989 114.554 -0.048 0.000 2.668 134 T HA -0.090 4.254 4.350 -0.010 0.000 0.258 134 T C 1.121 175.805 174.700 -0.027 0.000 1.051 134 T CA 0.699 62.772 62.100 -0.045 0.000 1.155 134 T CB -1.342 67.493 68.868 -0.055 0.000 0.864 134 T HN 0.393 nan 8.240 nan 0.000 0.413 135 T N 1.600 116.142 114.554 -0.019 0.000 2.781 135 T HA -0.017 4.327 4.350 -0.010 0.000 0.270 135 T C 0.532 175.234 174.700 0.002 0.000 1.022 135 T CA 0.209 62.310 62.100 0.001 0.000 1.144 135 T CB 0.003 68.884 68.868 0.021 0.000 1.039 135 T HN 0.269 nan 8.240 nan 0.000 0.494 136 S N 2.331 118.033 115.700 0.004 0.000 2.602 136 S HA 0.424 4.888 4.470 -0.010 0.000 0.246 136 S C 0.209 174.813 174.600 0.007 0.000 1.009 136 S CA -0.224 57.977 58.200 0.002 0.000 1.052 136 S CB -0.593 62.607 63.200 -0.000 0.000 0.778 136 S HN 1.122 nan 8.310 nan 0.000 0.455 137 S N -1.435 114.272 115.700 0.013 0.000 2.580 137 S HA 0.467 4.931 4.470 -0.010 0.000 0.281 137 S C 0.232 174.846 174.600 0.024 0.000 1.129 137 S CA -0.582 57.625 58.200 0.012 0.000 0.862 137 S CB 0.774 63.977 63.200 0.006 0.000 1.090 137 S HN 0.118 nan 8.310 nan 0.000 0.451 138 G N 0.659 109.474 108.800 0.024 0.000 3.262 138 G HA2 0.156 4.110 3.960 -0.010 0.000 0.228 138 G HA3 0.156 4.110 3.960 -0.010 0.000 0.228 138 G C -0.263 174.655 174.900 0.030 0.000 1.197 138 G CA -0.556 44.575 45.100 0.052 0.000 0.819 138 G HN 0.691 nan 8.290 nan 0.000 0.531 139 N N 1.204 119.892 118.700 -0.019 0.000 2.434 139 N HA 0.149 4.883 4.740 -0.010 0.000 0.273 139 N C 1.260 176.774 175.510 0.007 0.000 1.210 139 N CA -0.160 52.820 53.050 -0.117 0.000 0.992 139 N CB 1.087 39.404 38.487 -0.284 0.000 1.355 139 N HN 0.103 nan 8.380 nan 0.000 0.495 140 L N 0.860 122.108 121.223 0.041 0.000 2.551 140 L HA -0.199 4.135 4.340 -0.010 0.000 0.230 140 L C 1.920 178.897 176.870 0.177 0.000 1.163 140 L CA 0.957 55.846 54.840 0.082 0.000 0.826 140 L CB -0.617 41.462 42.059 0.034 0.000 0.943 140 L HN 0.749 nan 8.230 nan 0.000 0.452 141 H N -2.464 116.654 119.070 0.080 0.000 2.563 141 H HA 0.068 4.618 4.556 -0.009 0.000 0.272 141 H C 1.451 176.845 175.328 0.110 0.000 1.005 141 H CA 0.311 56.433 56.048 0.123 0.000 1.171 141 H CB 0.085 29.922 29.762 0.125 0.000 1.351 141 H HN 0.224 nan 8.280 nan 0.000 0.602 142 G N 0.214 109.239 108.800 0.375 0.000 3.993 142 G HA2 0.150 4.104 3.960 -0.010 0.000 0.294 142 G HA3 0.150 4.104 3.960 -0.010 0.000 0.294 142 G C 0.410 175.369 174.900 0.098 0.000 1.043 142 G CA -0.298 44.904 45.100 0.170 0.000 0.839 142 G HN 0.447 nan 8.290 nan 0.000 0.516 143 Q N -0.972 118.895 119.800 0.112 0.000 2.063 143 Q HA 0.070 4.404 4.340 -0.010 0.000 0.234 143 Q C -1.295 174.801 176.000 0.161 0.000 0.748 143 Q CA -0.453 55.416 55.803 0.109 0.000 0.915 143 Q CB 0.763 29.616 28.738 0.193 0.000 1.188 143 Q HN 0.136 nan 8.270 nan 0.000 0.456 144 P HA -0.287 nan 4.420 nan 0.000 0.225 144 P C 1.262 178.635 177.300 0.121 0.000 1.154 144 P CA 1.642 64.830 63.100 0.148 0.000 0.885 144 P CB 0.068 31.915 31.700 0.245 0.000 0.785 145 V N -0.954 118.920 119.914 -0.067 0.000 2.591 145 V HA -0.140 3.974 4.120 -0.010 0.000 0.249 145 V C 2.365 178.450 176.094 -0.015 0.000 1.053 145 V CA 1.823 64.046 62.300 -0.129 0.000 1.068 145 V CB -1.674 29.959 31.823 -0.318 0.000 0.689 145 V HN 0.123 nan 8.190 nan 0.000 0.462 146 A N -0.673 122.138 122.820 -0.014 0.000 2.125 146 A HA -0.124 4.190 4.320 -0.010 0.000 0.219 146 A C 1.910 179.442 177.584 -0.086 0.000 1.156 146 A CA 1.568 53.516 52.037 -0.150 0.000 0.671 146 A CB -0.568 18.194 19.000 -0.397 0.000 0.794 146 A HN 0.506 nan 8.150 nan 0.000 0.459 147 F N -0.951 119.002 119.950 0.006 0.000 2.530 147 F HA 0.209 4.731 4.527 -0.010 0.000 0.292 147 F C 1.817 177.644 175.800 0.045 0.000 1.109 147 F CA 0.564 58.613 58.000 0.081 0.000 1.450 147 F CB -0.020 38.995 39.000 0.024 0.000 1.114 147 F HN 0.068 nan 8.300 nan 0.000 0.560 148 L N -0.686 120.660 121.223 0.205 0.000 2.375 148 L HA 0.084 4.419 4.340 -0.010 0.000 0.215 148 L C 0.619 177.529 176.870 0.066 0.000 1.108 148 L CA 0.195 55.109 54.840 0.123 0.000 0.830 148 L CB -0.191 41.937 42.059 0.115 0.000 0.959 148 L HN -0.049 nan 8.230 nan 0.000 0.457 149 L N 0.647 121.898 121.223 0.047 0.000 2.397 149 L HA 0.061 4.395 4.340 -0.010 0.000 0.271 149 L C 1.203 178.091 176.870 0.031 0.000 1.148 149 L CA 0.122 54.977 54.840 0.024 0.000 0.825 149 L CB 1.337 43.397 42.059 0.002 0.000 1.117 149 L HN 0.099 nan 8.230 nan 0.000 0.456 150 K N 1.620 122.032 120.400 0.021 0.000 2.067 150 K HA -0.076 4.238 4.320 -0.010 0.000 0.203 150 K C 1.301 177.912 176.600 0.017 0.000 1.048 150 K CA 0.918 57.214 56.287 0.016 0.000 0.954 150 K CB 0.121 32.627 32.500 0.009 0.000 0.737 150 K HN 0.499 nan 8.250 nan 0.000 0.444 151 E N 0.685 120.894 120.200 0.015 0.000 2.501 151 E HA -0.129 4.215 4.350 -0.010 0.000 0.203 151 E C 0.765 177.380 176.600 0.025 0.000 1.072 151 E CA 0.589 56.997 56.400 0.013 0.000 0.885 151 E CB 0.073 29.776 29.700 0.005 0.000 0.813 151 E HN 0.046 nan 8.360 nan 0.000 0.556 152 L N -0.336 120.914 121.223 0.045 0.000 2.817 152 L HA 0.188 4.523 4.340 -0.010 0.000 0.248 152 L C 0.426 177.416 176.870 0.201 0.000 1.133 152 L CA 0.119 55.013 54.840 0.091 0.000 0.935 152 L CB 0.251 42.327 42.059 0.029 0.000 1.266 152 L HN -0.151 nan 8.230 nan 0.000 0.535 153 K N 0.029 120.481 120.400 0.087 0.000 2.436 153 K HA 0.285 4.599 4.320 -0.010 0.000 0.275 153 K C 1.129 177.700 176.600 -0.048 0.000 0.999 153 K CA 0.902 57.183 56.287 -0.010 0.000 0.980 153 K CB 0.230 32.706 32.500 -0.041 0.000 0.919 153 K HN 0.251 nan 8.250 nan 0.000 0.484 154 G N 3.184 111.869 108.800 -0.192 0.000 2.233 154 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.270 154 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.270 154 G C 0.382 175.258 174.900 -0.039 0.000 1.011 154 G CA 0.507 45.516 45.100 -0.152 0.000 0.762 154 G HN 0.643 nan 8.290 nan 0.000 0.511 155 K N -0.856 119.600 120.400 0.093 0.000 2.372 155 K HA 0.370 4.684 4.320 -0.010 0.000 0.200 155 K C 0.263 177.086 176.600 0.371 0.000 1.022 155 K CA 0.458 56.876 56.287 0.219 0.000 1.125 155 K CB 0.207 32.841 32.500 0.223 0.000 0.855 155 K HN 0.820 nan 8.250 nan 0.000 0.524 156 F N -0.783 119.123 119.950 -0.073 0.000 2.703 156 F HA 0.405 4.927 4.527 -0.010 0.000 0.308 156 F C -3.031 172.754 175.800 -0.024 0.000 1.126 156 F CA -3.208 54.761 58.000 -0.052 0.000 0.959 156 F CB 0.062 39.008 39.000 -0.089 0.000 1.297 156 F HN -0.244 nan 8.300 nan 0.000 0.441 157 P HA 0.041 nan 4.420 nan 0.000 0.261 157 P C -0.584 176.697 177.300 -0.032 0.000 1.203 157 P CA 0.224 63.392 63.100 0.113 0.000 0.767 157 P CB 0.525 32.439 31.700 0.357 0.000 0.785 158 D N 2.147 122.419 120.400 -0.213 0.000 2.730 158 D HA -0.035 4.600 4.640 -0.010 0.000 0.225 158 D C 0.458 176.532 176.300 -0.377 0.000 1.107 158 D CA 0.513 54.325 54.000 -0.314 0.000 0.837 158 D CB 0.572 41.255 40.800 -0.195 0.000 1.171 158 D HN 0.099 nan 8.370 nan 0.000 0.498 159 V N 4.313 123.990 119.914 -0.395 0.000 2.481 159 V HA 0.181 4.296 4.120 -0.010 0.000 0.286 159 V C -1.978 174.050 176.094 -0.109 0.000 1.042 159 V CA -1.732 60.237 62.300 -0.551 0.000 0.928 159 V CB 1.442 33.056 31.823 -0.347 0.000 0.986 159 V HN 0.355 nan 8.190 nan 0.000 0.462 160 P HA 0.205 nan 4.420 nan 0.000 0.257 160 P C 0.853 178.238 177.300 0.142 0.000 1.269 160 P CA 1.229 64.341 63.100 0.021 0.000 1.122 160 P CB -0.060 31.657 31.700 0.028 0.000 1.285 161 G N 1.341 110.195 108.800 0.090 0.000 2.367 161 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.181 161 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.181 161 G C 0.282 175.016 174.900 -0.277 0.000 1.000 161 G CA -0.513 44.520 45.100 -0.112 0.000 0.693 161 G HN 0.342 nan 8.290 nan 0.000 0.480 162 F N 2.419 122.317 119.950 -0.087 0.000 2.708 162 F HA 0.413 4.934 4.527 -0.010 0.000 0.300 162 F C 1.965 177.413 175.800 -0.586 0.000 1.118 162 F CA 0.414 58.138 58.000 -0.459 0.000 1.307 162 F CB 0.489 39.396 39.000 -0.155 0.000 0.986 162 F HN 0.078 nan 8.300 nan 0.000 0.522 163 S N 1.081 116.672 115.700 -0.182 0.000 2.359 163 S HA -0.233 4.231 4.470 -0.010 0.000 0.222 163 S C 1.948 176.460 174.600 -0.147 0.000 1.038 163 S CA 1.874 60.017 58.200 -0.095 0.000 1.051 163 S CB -0.710 62.512 63.200 0.037 0.000 0.944 163 S HN 0.754 nan 8.310 nan 0.000 0.433 164 W N 2.336 123.661 121.300 0.042 0.000 2.389 164 W HA 0.024 4.679 4.660 -0.010 0.000 0.267 164 W C -0.081 176.478 176.519 0.066 0.000 1.219 164 W CA 0.116 57.482 57.345 0.035 0.000 1.189 164 W CB -1.480 27.983 29.460 0.005 0.000 1.129 164 W HN -0.026 nan 8.180 nan 0.000 0.581 165 V N 3.122 122.619 119.914 -0.694 0.000 2.572 165 V HA 0.129 4.243 4.120 -0.010 0.000 0.291 165 V C 0.389 176.405 176.094 -0.130 0.000 1.039 165 V CA 0.594 62.589 62.300 -0.507 0.000 1.055 165 V CB 0.959 32.440 31.823 -0.570 0.000 0.969 165 V HN -0.018 nan 8.190 nan 0.000 0.482 166 T N 6.830 121.377 114.554 -0.012 0.000 2.864 166 T HA 0.339 4.684 4.350 -0.010 0.000 0.299 166 T C -2.602 172.116 174.700 0.030 0.000 1.011 166 T CA -1.252 60.857 62.100 0.014 0.000 0.975 166 T CB 1.461 70.358 68.868 0.047 0.000 0.962 166 T HN 0.420 nan 8.240 nan 0.000 0.448 167 P HA 0.012 nan 4.420 nan 0.000 0.253 167 P C 0.892 178.211 177.300 0.031 0.000 1.170 167 P CA -0.068 63.051 63.100 0.031 0.000 0.806 167 P CB -0.196 31.511 31.700 0.013 0.000 0.775 168 C N 3.782 123.107 119.300 0.041 0.000 2.735 168 C HA 0.358 4.812 4.460 -0.010 0.000 0.271 168 C C 0.851 175.853 174.990 0.020 0.000 1.281 168 C CA -0.330 58.707 59.018 0.032 0.000 1.719 168 C CB -0.823 26.941 27.740 0.040 0.000 2.024 168 C HN 0.473 nan 8.230 nan 0.000 0.566 169 I N 0.666 121.249 120.570 0.022 0.000 2.802 169 I HA 0.629 4.793 4.170 -0.010 0.000 0.298 169 I C -0.305 175.822 176.117 0.016 0.000 1.176 169 I CA -0.751 60.559 61.300 0.016 0.000 1.025 169 I CB 1.218 39.228 38.000 0.017 0.000 1.243 169 I HN 0.207 nan 8.210 nan 0.000 0.424 170 S N 2.976 118.685 115.700 0.015 0.000 2.681 170 S HA 0.693 5.157 4.470 -0.010 0.000 0.270 170 S C 1.138 175.755 174.600 0.027 0.000 1.209 170 S CA -0.115 58.095 58.200 0.016 0.000 0.988 170 S CB 1.340 64.547 63.200 0.012 0.000 1.006 170 S HN 1.108 nan 8.310 nan 0.000 0.558 171 A N -0.306 122.534 122.820 0.033 0.000 2.239 171 A HA 0.099 4.413 4.320 -0.010 0.000 0.209 171 A C 1.597 179.245 177.584 0.106 0.000 1.171 171 A CA 0.805 52.875 52.037 0.054 0.000 0.768 171 A CB -0.623 18.405 19.000 0.046 0.000 0.790 171 A HN 0.598 nan 8.150 nan 0.000 0.478 172 K N 0.192 120.644 120.400 0.087 0.000 2.444 172 K HA 0.068 4.382 4.320 -0.010 0.000 0.193 172 K C 0.205 176.858 176.600 0.087 0.000 1.024 172 K CA 0.702 57.049 56.287 0.100 0.000 1.077 172 K CB 0.250 32.756 32.500 0.010 0.000 0.833 172 K HN 0.437 nan 8.250 nan 0.000 0.517 173 D N -0.885 119.574 120.400 0.098 0.000 2.474 173 D HA 0.054 4.688 4.640 -0.010 0.000 0.213 173 D C -0.192 176.188 176.300 0.134 0.000 1.120 173 D CA -0.164 53.892 54.000 0.094 0.000 0.836 173 D CB 0.627 41.453 40.800 0.043 0.000 1.019 173 D HN 0.055 nan 8.370 nan 0.000 0.507 174 I N 1.337 121.980 120.570 0.121 0.000 2.428 174 I HA 0.277 4.441 4.170 -0.010 0.000 0.296 174 I C -1.031 175.137 176.117 0.084 0.000 0.985 174 I CA -0.772 60.561 61.300 0.055 0.000 1.260 174 I CB 1.604 39.556 38.000 -0.081 0.000 1.389 174 I HN -0.352 nan 8.210 nan 0.000 0.484 175 V N 7.988 127.939 119.914 0.062 0.000 2.612 175 V HA 0.346 4.460 4.120 -0.010 0.000 0.301 175 V C -1.199 174.987 176.094 0.154 0.000 1.059 175 V CA -0.619 61.761 62.300 0.133 0.000 0.886 175 V CB 1.335 33.278 31.823 0.199 0.000 1.007 175 V HN 0.529 nan 8.190 nan 0.000 0.426 176 Y N 4.926 125.370 120.300 0.239 0.000 2.323 176 Y HA 0.713 5.258 4.550 -0.010 0.000 0.331 176 Y C 0.314 176.363 175.900 0.249 0.000 1.092 176 Y CA -0.618 57.636 58.100 0.257 0.000 1.150 176 Y CB 1.516 40.092 38.460 0.192 0.000 1.200 176 Y HN 0.454 nan 8.280 nan 0.000 0.472 177 I N 1.547 122.322 120.570 0.342 0.000 2.534 177 I HA 0.530 4.695 4.170 -0.010 0.000 0.288 177 I C 0.505 176.671 176.117 0.081 0.000 1.077 177 I CA -0.803 60.595 61.300 0.162 0.000 1.051 177 I CB 2.025 40.016 38.000 -0.016 0.000 1.234 177 I HN 0.768 nan 8.210 nan 0.000 0.425 178 G N 4.906 113.742 108.800 0.059 0.000 2.163 178 G HA2 -0.171 3.783 3.960 -0.010 0.000 0.213 178 G HA3 -0.171 3.783 3.960 -0.010 0.000 0.213 178 G C 0.011 174.892 174.900 -0.032 0.000 0.991 178 G CA -0.691 44.409 45.100 -0.000 0.000 0.653 178 G HN 0.498 nan 8.290 nan 0.000 0.518 179 L N 0.450 121.648 121.223 -0.042 0.000 2.499 179 L HA 0.399 4.733 4.340 -0.010 0.000 0.273 179 L C 1.666 178.438 176.870 -0.164 0.000 1.195 179 L CA 1.076 55.826 54.840 -0.151 0.000 0.882 179 L CB 0.510 42.407 42.059 -0.270 0.000 1.133 179 L HN 0.552 nan 8.230 nan 0.000 0.483 180 R N 0.731 121.123 120.500 -0.179 0.000 2.471 180 R HA 0.124 4.458 4.340 -0.010 0.000 0.326 180 R C -0.578 175.644 176.300 -0.129 0.000 0.875 180 R CA -0.303 55.711 56.100 -0.143 0.000 1.102 180 R CB 0.353 30.593 30.300 -0.099 0.000 1.749 180 R HN 0.549 nan 8.270 nan 0.000 0.487 181 D N 1.344 121.659 120.400 -0.142 0.000 2.621 181 D HA 0.217 4.851 4.640 -0.010 0.000 0.274 181 D C -1.515 174.782 176.300 -0.005 0.000 1.215 181 D CA -0.330 53.645 54.000 -0.041 0.000 0.810 181 D CB 1.557 42.386 40.800 0.050 0.000 1.248 181 D HN 0.017 nan 8.370 nan 0.000 0.517 182 V N 2.544 122.400 119.914 -0.097 0.000 2.398 182 V HA 0.319 4.433 4.120 -0.010 0.000 0.286 182 V C 0.266 176.318 176.094 -0.070 0.000 1.026 182 V CA -0.780 61.452 62.300 -0.114 0.000 0.868 182 V CB 1.674 33.346 31.823 -0.251 0.000 0.982 182 V HN 0.397 nan 8.190 nan 0.000 0.443 183 D N 6.288 126.670 120.400 -0.030 0.000 2.362 183 D HA 0.153 4.788 4.640 -0.010 0.000 0.242 183 D C -1.487 174.823 176.300 0.017 0.000 1.132 183 D CA -1.096 52.900 54.000 -0.006 0.000 0.907 183 D CB 1.631 42.429 40.800 -0.002 0.000 1.195 183 D HN 0.262 nan 8.370 nan 0.000 0.429 184 P HA -0.195 nan 4.420 nan 0.000 0.209 184 P C 1.421 178.767 177.300 0.077 0.000 1.167 184 P CA 1.738 64.872 63.100 0.058 0.000 0.941 184 P CB -0.019 31.690 31.700 0.015 0.000 0.787 185 G N -0.439 108.376 108.800 0.025 0.000 2.606 185 G HA2 -0.364 3.591 3.960 -0.010 0.000 0.221 185 G HA3 -0.364 3.591 3.960 -0.010 0.000 0.221 185 G C 1.506 176.463 174.900 0.094 0.000 1.152 185 G CA 1.493 46.612 45.100 0.031 0.000 0.765 185 G HN 0.333 nan 8.290 nan 0.000 0.595 186 E N -0.904 119.326 120.200 0.050 0.000 2.085 186 E HA -0.160 4.184 4.350 -0.010 0.000 0.194 186 E C 2.091 178.744 176.600 0.088 0.000 0.994 186 E CA 0.938 57.355 56.400 0.028 0.000 0.801 186 E CB -0.301 29.377 29.700 -0.037 0.000 0.743 186 E HN 0.758 nan 8.360 nan 0.000 0.453 187 H N -1.079 117.983 119.070 -0.014 0.000 2.352 187 H HA -0.214 4.336 4.556 -0.009 0.000 0.299 187 H C 2.101 177.459 175.328 0.050 0.000 1.097 187 H CA 1.369 57.407 56.048 -0.015 0.000 1.311 187 H CB 0.031 29.784 29.762 -0.016 0.000 1.377 187 H HN 0.192 nan 8.280 nan 0.000 0.504 188 Y N 1.435 121.744 120.300 0.016 0.000 2.030 188 Y HA -0.321 4.223 4.550 -0.010 0.000 0.274 188 Y C 2.457 178.343 175.900 -0.023 0.000 1.153 188 Y CA 2.205 60.271 58.100 -0.057 0.000 1.115 188 Y CB -0.719 37.715 38.460 -0.043 0.000 0.969 188 Y HN 0.172 nan 8.280 nan 0.000 0.488 189 I N 0.621 121.246 120.570 0.091 0.000 2.087 189 I HA -0.399 3.765 4.170 -0.010 0.000 0.240 189 I C 2.507 178.609 176.117 -0.024 0.000 1.054 189 I CA 2.410 63.709 61.300 -0.001 0.000 1.311 189 I CB -0.937 37.088 38.000 0.042 0.000 1.024 189 I HN 0.420 nan 8.210 nan 0.000 0.402 190 I N -1.007 119.590 120.570 0.046 0.000 2.286 190 I HA -0.227 3.937 4.170 -0.010 0.000 0.248 190 I C 2.417 178.589 176.117 0.091 0.000 1.115 190 I CA 1.446 62.810 61.300 0.107 0.000 1.392 190 I CB -0.656 37.454 38.000 0.184 0.000 1.065 190 I HN 0.147 nan 8.210 nan 0.000 0.418 191 K N 1.420 121.846 120.400 0.043 0.000 1.991 191 K HA -0.021 4.293 4.320 -0.010 0.000 0.207 191 K C 2.217 178.744 176.600 -0.122 0.000 1.045 191 K CA 1.844 58.114 56.287 -0.028 0.000 0.937 191 K CB -1.042 31.385 32.500 -0.121 0.000 0.720 191 K HN 0.333 nan 8.250 nan 0.000 0.438 192 T N 2.464 116.874 114.554 -0.240 0.000 2.580 192 T HA -0.141 4.203 4.350 -0.010 0.000 0.265 192 T C 1.641 176.251 174.700 -0.150 0.000 1.063 192 T CA 1.435 63.368 62.100 -0.278 0.000 1.170 192 T CB -0.268 68.309 68.868 -0.484 0.000 0.863 192 T HN -0.011 nan 8.240 nan 0.000 0.418 193 L N 1.065 122.222 121.223 -0.109 0.000 2.675 193 L HA 0.279 4.614 4.340 -0.010 0.000 0.238 193 L C 1.491 178.345 176.870 -0.028 0.000 1.155 193 L CA 0.263 55.072 54.840 -0.052 0.000 0.881 193 L CB -1.455 40.589 42.059 -0.026 0.000 1.008 193 L HN 0.426 nan 8.230 nan 0.000 0.443 194 G N 1.070 109.845 108.800 -0.042 0.000 2.247 194 G HA2 -0.287 3.668 3.960 -0.010 0.000 0.260 194 G HA3 -0.287 3.668 3.960 -0.010 0.000 0.260 194 G C -0.035 174.856 174.900 -0.014 0.000 0.852 194 G CA 0.005 45.081 45.100 -0.040 0.000 1.281 194 G HN 0.310 nan 8.290 nan 0.000 0.378 195 I N 1.129 121.695 120.570 -0.007 0.000 2.339 195 I HA 0.270 4.434 4.170 -0.010 0.000 0.290 195 I C 0.507 176.564 176.117 -0.101 0.000 0.994 195 I CA -1.137 60.185 61.300 0.037 0.000 1.191 195 I CB 1.614 39.715 38.000 0.168 0.000 1.343 195 I HN 0.229 nan 8.210 nan 0.000 0.458 196 K N 7.638 127.932 120.400 -0.176 0.000 2.416 196 K HA 0.193 4.508 4.320 -0.010 0.000 0.283 196 K C -1.165 175.326 176.600 -0.182 0.000 1.037 196 K CA 0.386 56.401 56.287 -0.452 0.000 0.995 196 K CB 0.193 32.145 32.500 -0.913 0.000 0.938 196 K HN 0.422 nan 8.250 nan 0.000 0.475 197 Y N 1.623 121.819 120.300 -0.174 0.000 2.715 197 Y HA 0.702 5.246 4.550 -0.010 0.000 0.331 197 Y C -1.359 174.402 175.900 -0.231 0.000 1.197 197 Y CA -2.084 56.022 58.100 0.009 0.000 1.079 197 Y CB 0.927 39.405 38.460 0.029 0.000 1.298 197 Y HN 0.287 nan 8.280 nan 0.000 0.477 198 F N 1.372 121.536 119.950 0.358 0.000 3.094 198 F HA 0.455 4.977 4.527 -0.009 0.000 0.385 198 F C -0.062 175.785 175.800 0.078 0.000 1.231 198 F CA -0.788 57.327 58.000 0.191 0.000 1.207 198 F CB 1.261 40.303 39.000 0.069 0.000 1.703 198 F HN 0.702 nan 8.300 nan 0.000 0.610 199 S N 1.701 117.469 115.700 0.115 0.000 2.589 199 S HA 0.136 4.601 4.470 -0.010 0.000 0.265 199 S C 1.603 176.218 174.600 0.026 0.000 1.342 199 S CA -0.766 57.411 58.200 -0.039 0.000 1.005 199 S CB 0.792 63.879 63.200 -0.189 0.000 0.909 199 S HN 0.476 nan 8.310 nan 0.000 0.555 200 M N 1.537 121.128 119.600 -0.015 0.000 2.146 200 M HA -0.148 4.326 4.480 -0.010 0.000 0.256 200 M C 2.579 178.886 176.300 0.012 0.000 1.075 200 M CA 2.393 57.693 55.300 -0.000 0.000 1.082 200 M CB -2.505 30.084 32.600 -0.019 0.000 1.355 200 M HN 1.071 nan 8.290 nan 0.000 0.402 201 T N -1.295 113.258 114.554 -0.002 0.000 2.833 201 T HA -0.163 4.181 4.350 -0.010 0.000 0.269 201 T C 1.653 176.375 174.700 0.037 0.000 1.054 201 T CA 1.804 63.908 62.100 0.007 0.000 1.135 201 T CB 0.036 68.898 68.868 -0.010 0.000 0.869 201 T HN 0.268 nan 8.240 nan 0.000 0.466 202 E N 0.496 120.739 120.200 0.073 0.000 2.107 202 E HA 0.061 4.405 4.350 -0.010 0.000 0.191 202 E C 2.392 179.081 176.600 0.148 0.000 0.982 202 E CA 0.835 57.314 56.400 0.131 0.000 0.809 202 E CB -0.532 29.294 29.700 0.210 0.000 0.756 202 E HN 0.441 nan 8.360 nan 0.000 0.459 203 V N 1.472 121.458 119.914 0.119 0.000 2.233 203 V HA -0.302 3.812 4.120 -0.010 0.000 0.247 203 V C 1.618 177.727 176.094 0.025 0.000 1.050 203 V CA 2.191 64.523 62.300 0.054 0.000 1.010 203 V CB -0.659 31.177 31.823 0.021 0.000 0.637 203 V HN 0.197 nan 8.190 nan 0.000 0.444 204 D N -0.273 120.141 120.400 0.024 0.000 2.149 204 D HA -0.208 4.426 4.640 -0.010 0.000 0.194 204 D C 2.151 178.458 176.300 0.012 0.000 1.001 204 D CA 1.795 55.802 54.000 0.012 0.000 0.849 204 D CB -0.219 40.588 40.800 0.011 0.000 0.939 204 D HN 0.475 nan 8.370 nan 0.000 0.449 205 K N -0.007 120.409 120.400 0.027 0.000 1.973 205 K HA -0.045 4.269 4.320 -0.010 0.000 0.210 205 K C 2.162 178.775 176.600 0.022 0.000 1.045 205 K CA 0.830 57.132 56.287 0.025 0.000 0.937 205 K CB -0.099 32.421 32.500 0.033 0.000 0.721 205 K HN 0.101 nan 8.250 nan 0.000 0.438 206 L N -0.346 120.901 121.223 0.040 0.000 2.095 206 L HA 0.150 4.485 4.340 -0.010 0.000 0.204 206 L C 0.827 177.685 176.870 -0.020 0.000 1.080 206 L CA 0.449 55.305 54.840 0.027 0.000 0.759 206 L CB -0.494 41.608 42.059 0.072 0.000 0.914 206 L HN 0.528 nan 8.230 nan 0.000 0.439 207 G N 0.169 108.946 108.800 -0.039 0.000 3.209 207 G HA2 -0.163 3.791 3.960 -0.010 0.000 0.686 207 G HA3 -0.163 3.791 3.960 -0.010 0.000 0.686 207 G C 0.339 175.146 174.900 -0.154 0.000 1.065 207 G CA -0.496 44.547 45.100 -0.094 0.000 0.812 207 G HN -0.073 nan 8.290 nan 0.000 0.573 208 I N 2.152 122.604 120.570 -0.196 0.000 2.191 208 I HA -0.271 3.893 4.170 -0.010 0.000 0.248 208 I C 2.777 178.713 176.117 -0.302 0.000 1.061 208 I CA 3.209 64.360 61.300 -0.248 0.000 1.329 208 I CB -1.175 36.666 38.000 -0.265 0.000 1.024 208 I HN 0.938 nan 8.210 nan 0.000 0.423 209 G N 0.268 108.815 108.800 -0.421 0.000 2.514 209 G HA2 -0.383 3.572 3.960 -0.010 0.000 0.217 209 G HA3 -0.383 3.572 3.960 -0.010 0.000 0.217 209 G C 1.693 176.520 174.900 -0.122 0.000 1.198 209 G CA 1.328 46.252 45.100 -0.293 0.000 0.780 209 G HN 0.342 nan 8.290 nan 0.000 0.565 210 K N 0.352 120.683 120.400 -0.114 0.000 2.097 210 K HA 0.011 4.325 4.320 -0.010 0.000 0.206 210 K C 2.483 179.009 176.600 -0.124 0.000 1.049 210 K CA 1.328 57.573 56.287 -0.070 0.000 0.933 210 K CB -0.724 31.761 32.500 -0.025 0.000 0.717 210 K HN 0.187 nan 8.250 nan 0.000 0.442 211 V N 0.902 120.692 119.914 -0.206 0.000 2.332 211 V HA -0.295 3.819 4.120 -0.010 0.000 0.248 211 V C 2.400 178.112 176.094 -0.637 0.000 1.055 211 V CA 1.919 63.926 62.300 -0.489 0.000 1.038 211 V CB -0.481 31.056 31.823 -0.477 0.000 0.651 211 V HN 0.357 nan 8.190 nan 0.000 0.450 212 M N -0.734 118.596 119.600 -0.450 0.000 2.123 212 M HA -0.099 4.375 4.480 -0.010 0.000 0.263 212 M C 2.192 178.082 176.300 -0.683 0.000 1.069 212 M CA 1.505 56.430 55.300 -0.625 0.000 1.133 212 M CB -1.227 31.100 32.600 -0.454 0.000 1.356 212 M HN 0.463 nan 8.290 nan 0.000 0.415 213 E N 0.596 120.602 120.200 -0.324 0.000 2.065 213 E HA -0.236 4.108 4.350 -0.010 0.000 0.201 213 E C 1.815 178.383 176.600 -0.053 0.000 1.016 213 E CA 1.751 58.075 56.400 -0.126 0.000 0.818 213 E CB 0.123 29.806 29.700 -0.028 0.000 0.749 213 E HN 0.522 nan 8.360 nan 0.000 0.453 214 E N -0.650 119.521 120.200 -0.049 0.000 1.996 214 E HA -0.195 4.150 4.350 -0.010 0.000 0.197 214 E C 2.199 178.879 176.600 0.135 0.000 1.002 214 E CA 2.014 58.469 56.400 0.091 0.000 0.840 214 E CB -0.337 29.490 29.700 0.211 0.000 0.786 214 E HN 0.468 nan 8.360 nan 0.000 0.469 215 T N 0.237 114.812 114.554 0.036 0.000 2.771 215 T HA -0.278 4.066 4.350 -0.010 0.000 0.262 215 T C 1.681 176.579 174.700 0.330 0.000 1.027 215 T CA 1.707 63.883 62.100 0.127 0.000 1.159 215 T CB -0.605 68.182 68.868 -0.135 0.000 0.844 215 T HN -0.001 nan 8.240 nan 0.000 0.478 216 F N 2.726 122.735 119.950 0.098 0.000 2.022 216 F HA -0.005 4.515 4.527 -0.011 0.000 0.293 216 F C 3.166 179.027 175.800 0.102 0.000 1.142 216 F CA 0.534 58.584 58.000 0.083 0.000 1.177 216 F CB -1.626 37.398 39.000 0.039 0.000 0.982 216 F HN 0.422 nan 8.300 nan 0.000 0.473 217 S N 0.217 116.105 115.700 0.313 0.000 2.380 217 S HA -0.408 4.056 4.470 -0.010 0.000 0.229 217 S C 2.069 176.778 174.600 0.182 0.000 1.050 217 S CA 1.787 60.103 58.200 0.194 0.000 1.100 217 S CB -2.034 61.262 63.200 0.161 0.000 0.984 217 S HN 0.474 nan 8.310 nan 0.000 0.434 218 Y N 1.953 122.328 120.300 0.124 0.000 2.283 218 Y HA -0.127 4.417 4.550 -0.010 0.000 0.285 218 Y C 1.887 177.843 175.900 0.093 0.000 1.176 218 Y CA 1.910 60.071 58.100 0.102 0.000 1.229 218 Y CB -0.204 38.331 38.460 0.124 0.000 0.975 218 Y HN 0.313 nan 8.280 nan 0.000 0.537 219 L N -1.361 119.946 121.223 0.141 0.000 2.445 219 L HA 0.075 4.409 4.340 -0.010 0.000 0.207 219 L C 1.236 178.108 176.870 0.004 0.000 1.053 219 L CA 0.223 55.093 54.840 0.048 0.000 0.841 219 L CB 0.105 42.292 42.059 0.214 0.000 1.074 219 L HN 0.071 nan 8.230 nan 0.000 0.479 220 L N -0.833 120.413 121.223 0.038 0.000 2.818 220 L HA 0.322 4.657 4.340 -0.010 0.000 0.243 220 L C 1.981 178.850 176.870 -0.003 0.000 1.185 220 L CA -0.009 54.826 54.840 -0.009 0.000 0.988 220 L CB -0.205 41.820 42.059 -0.058 0.000 1.292 220 L HN 0.109 nan 8.230 nan 0.000 0.519 221 G N 0.886 109.689 108.800 0.004 0.000 2.433 221 G HA2 -0.173 3.781 3.960 -0.010 0.000 0.216 221 G HA3 -0.173 3.781 3.960 -0.010 0.000 0.216 221 G C 1.725 176.618 174.900 -0.012 0.000 1.186 221 G CA 0.534 45.638 45.100 0.006 0.000 0.779 221 G HN 0.266 nan 8.290 nan 0.000 0.543 222 R N -0.364 120.118 120.500 -0.030 0.000 2.009 222 R HA 0.199 4.533 4.340 -0.010 0.000 0.213 222 R C 0.222 176.507 176.300 -0.025 0.000 1.297 222 R CA 0.441 56.523 56.100 -0.029 0.000 1.008 222 R CB -0.108 30.168 30.300 -0.040 0.000 0.852 222 R HN -0.023 nan 8.270 nan 0.000 0.475 223 K N 2.499 122.882 120.400 -0.029 0.000 2.253 223 K HA 0.173 4.487 4.320 -0.010 0.000 0.277 223 K C -0.804 175.781 176.600 -0.025 0.000 1.053 223 K CA -0.468 55.805 56.287 -0.023 0.000 0.892 223 K CB 1.549 34.037 32.500 -0.020 0.000 1.102 223 K HN -0.081 nan 8.250 nan 0.000 0.469 224 K N 3.761 124.145 120.400 -0.025 0.000 2.402 224 K HA 0.010 4.324 4.320 -0.010 0.000 0.285 224 K C 0.729 177.316 176.600 -0.022 0.000 1.054 224 K CA 0.096 56.362 56.287 -0.035 0.000 1.001 224 K CB 0.368 32.843 32.500 -0.042 0.000 0.946 224 K HN 0.507 nan 8.250 nan 0.000 0.473 225 R N 3.144 123.631 120.500 -0.022 0.000 3.029 225 R HA 0.638 4.972 4.340 -0.010 0.000 0.239 225 R C -2.736 173.561 176.300 -0.005 0.000 1.351 225 R CA -2.348 53.753 56.100 0.000 0.000 1.052 225 R CB -0.632 29.671 30.300 0.005 0.000 1.354 225 R HN 0.194 nan 8.270 nan 0.000 0.499 226 P HA 0.360 nan 4.420 nan 0.000 0.281 226 P C -0.678 176.642 177.300 0.034 0.000 1.249 226 P CA -0.459 62.644 63.100 0.005 0.000 0.810 226 P CB 0.574 32.254 31.700 -0.034 0.000 1.008 227 I N 1.718 122.326 120.570 0.064 0.000 2.525 227 I HA 0.313 4.477 4.170 -0.010 0.000 0.301 227 I C 0.027 176.289 176.117 0.241 0.000 0.992 227 I CA -0.282 61.081 61.300 0.105 0.000 1.162 227 I CB 1.076 39.093 38.000 0.027 0.000 1.332 227 I HN 0.355 nan 8.210 nan 0.000 0.458 228 H N 5.684 124.849 119.070 0.157 0.000 2.866 228 H HA 0.491 5.042 4.556 -0.009 0.000 0.287 228 H C -1.396 174.020 175.328 0.146 0.000 1.106 228 H CA -0.719 55.457 56.048 0.214 0.000 1.396 228 H CB 0.955 30.898 29.762 0.301 0.000 1.469 228 H HN 0.448 nan 8.280 nan 0.000 0.500 229 L N 4.363 125.472 121.223 -0.189 0.000 2.312 229 L HA 0.363 4.697 4.340 -0.010 0.000 0.287 229 L C -0.376 176.347 176.870 -0.246 0.000 1.091 229 L CA 0.208 54.970 54.840 -0.131 0.000 0.846 229 L CB 0.695 42.717 42.059 -0.062 0.000 1.219 229 L HN 0.537 nan 8.230 nan 0.000 0.439 230 S N 5.421 121.012 115.700 -0.182 0.000 2.409 230 S HA 0.367 4.831 4.470 -0.010 0.000 0.308 230 S C -0.644 173.774 174.600 -0.303 0.000 1.080 230 S CA -0.445 57.614 58.200 -0.235 0.000 1.081 230 S CB -0.355 62.745 63.200 -0.167 0.000 1.009 230 S HN 0.441 nan 8.310 nan 0.000 0.502 231 F N 4.186 123.937 119.950 -0.332 0.000 2.410 231 F HA 0.397 4.918 4.527 -0.009 0.000 0.349 231 F C 0.113 175.694 175.800 -0.365 0.000 1.117 231 F CA -1.473 56.356 58.000 -0.286 0.000 1.104 231 F CB 1.141 40.028 39.000 -0.189 0.000 1.122 231 F HN 0.399 nan 8.300 nan 0.000 0.483 232 D N 5.580 126.018 120.400 0.063 0.000 2.485 232 D HA 0.063 4.698 4.640 -0.010 0.000 0.229 232 D C 1.179 177.630 176.300 0.251 0.000 1.101 232 D CA -0.055 53.942 54.000 -0.004 0.000 0.906 232 D CB 1.048 41.845 40.800 -0.006 0.000 1.019 232 D HN 0.461 nan 8.370 nan 0.000 0.516 233 V N 3.911 123.942 119.914 0.195 0.000 2.467 233 V HA -0.368 3.746 4.120 -0.010 0.000 0.266 233 V C 1.509 177.708 176.094 0.176 0.000 1.124 233 V CA 2.964 65.347 62.300 0.138 0.000 1.121 233 V CB -0.341 31.501 31.823 0.032 0.000 0.695 233 V HN 0.713 nan 8.190 nan 0.000 0.466 234 D N -0.757 119.740 120.400 0.161 0.000 2.323 234 D HA 0.071 4.705 4.640 -0.010 0.000 0.209 234 D C 1.939 178.310 176.300 0.118 0.000 0.973 234 D CA 1.015 55.104 54.000 0.148 0.000 0.874 234 D CB -0.800 40.103 40.800 0.173 0.000 0.930 234 D HN 0.426 nan 8.370 nan 0.000 0.521 235 G N -0.192 108.680 108.800 0.119 0.000 2.653 235 G HA2 0.016 3.970 3.960 -0.010 0.000 0.212 235 G HA3 0.016 3.970 3.960 -0.010 0.000 0.212 235 G C 0.429 175.382 174.900 0.090 0.000 1.138 235 G CA 0.180 45.310 45.100 0.051 0.000 0.782 235 G HN 0.185 nan 8.290 nan 0.000 0.535 236 L N -0.087 121.236 121.223 0.167 0.000 2.416 236 L HA 0.381 4.715 4.340 -0.010 0.000 0.263 236 L C 0.400 177.392 176.870 0.204 0.000 1.065 236 L CA -1.103 53.843 54.840 0.176 0.000 0.798 236 L CB 1.240 43.421 42.059 0.204 0.000 1.267 236 L HN -0.013 nan 8.230 nan 0.000 0.467 237 D N 0.725 121.317 120.400 0.319 0.000 2.372 237 D HA 0.064 4.698 4.640 -0.010 0.000 0.243 237 D C -1.870 174.569 176.300 0.232 0.000 1.121 237 D CA -1.271 52.902 54.000 0.287 0.000 0.898 237 D CB 1.878 42.890 40.800 0.354 0.000 1.202 237 D HN 0.256 nan 8.370 nan 0.000 0.428 238 P HA -0.132 nan 4.420 nan 0.000 0.221 238 P C 1.427 178.730 177.300 0.005 0.000 1.145 238 P CA 0.368 63.507 63.100 0.066 0.000 0.795 238 P CB 0.306 32.030 31.700 0.039 0.000 0.775 239 V N -2.007 117.850 119.914 -0.096 0.000 2.626 239 V HA -0.199 3.915 4.120 -0.010 0.000 0.252 239 V C 1.609 177.504 176.094 -0.332 0.000 1.067 239 V CA 1.764 63.894 62.300 -0.284 0.000 1.081 239 V CB -0.864 30.657 31.823 -0.504 0.000 0.686 239 V HN -0.013 nan 8.190 nan 0.000 0.468 240 F N 0.479 120.439 119.950 0.018 0.000 2.317 240 F HA 0.113 4.634 4.527 -0.011 0.000 0.290 240 F C 1.668 177.482 175.800 0.023 0.000 1.075 240 F CA 1.134 59.145 58.000 0.017 0.000 1.380 240 F CB -0.365 38.682 39.000 0.078 0.000 1.093 240 F HN 0.227 nan 8.300 nan 0.000 0.524 241 T N -2.020 112.671 114.554 0.228 0.000 3.514 241 T HA 0.272 4.616 4.350 -0.010 0.000 0.259 241 T C -1.985 172.772 174.700 0.095 0.000 1.466 241 T CA -1.723 60.462 62.100 0.142 0.000 1.562 241 T CB 0.506 69.461 68.868 0.146 0.000 0.924 241 T HN -0.115 nan 8.240 nan 0.000 0.678 242 P HA -0.045 nan 4.420 nan 0.000 0.216 242 P C 0.853 178.179 177.300 0.043 0.000 1.150 242 P CA 0.759 63.883 63.100 0.040 0.000 0.837 242 P CB -0.154 31.553 31.700 0.012 0.000 0.786 243 A N 0.673 123.517 122.820 0.040 0.000 2.981 243 A HA 0.336 4.650 4.320 -0.010 0.000 0.280 243 A C 0.230 177.844 177.584 0.050 0.000 1.797 243 A CA 0.451 52.511 52.037 0.038 0.000 1.456 243 A CB -1.168 17.850 19.000 0.030 0.000 1.057 243 A HN 0.187 nan 8.150 nan 0.000 0.602 244 T N -0.624 113.966 114.554 0.060 0.000 2.804 244 T HA 0.599 4.943 4.350 -0.010 0.000 0.290 244 T C 1.424 176.171 174.700 0.079 0.000 1.099 244 T CA -0.060 62.085 62.100 0.076 0.000 1.011 244 T CB 1.485 70.410 68.868 0.096 0.000 1.291 244 T HN 0.385 nan 8.240 nan 0.000 0.523 245 G N 0.804 109.663 108.800 0.097 0.000 2.499 245 G HA2 0.162 4.116 3.960 -0.010 0.000 0.213 245 G HA3 0.162 4.116 3.960 -0.010 0.000 0.213 245 G C 0.183 175.144 174.900 0.101 0.000 1.230 245 G CA 0.379 45.540 45.100 0.102 0.000 0.813 245 G HN 0.717 nan 8.290 nan 0.000 0.542 246 T N 3.125 117.751 114.554 0.121 0.000 2.753 246 T HA 0.548 4.892 4.350 -0.010 0.000 0.297 246 T C -2.632 172.172 174.700 0.172 0.000 0.981 246 T CA -1.142 61.041 62.100 0.137 0.000 0.956 246 T CB 2.198 71.147 68.868 0.135 0.000 0.936 246 T HN 0.150 nan 8.240 nan 0.000 0.463 247 P HA 0.609 nan 4.420 nan 0.000 0.287 247 P C -1.225 176.134 177.300 0.097 0.000 1.270 247 P CA -0.789 62.374 63.100 0.104 0.000 0.844 247 P CB 1.575 33.318 31.700 0.073 0.000 1.068 248 V N 2.109 122.064 119.914 0.068 0.000 2.509 248 V HA 0.119 4.233 4.120 -0.010 0.000 0.289 248 V C 0.655 176.765 176.094 0.026 0.000 1.026 248 V CA -0.917 61.407 62.300 0.040 0.000 0.872 248 V CB 1.492 33.316 31.823 0.001 0.000 1.017 248 V HN 0.531 nan 8.190 nan 0.000 0.436 249 V N 1.794 121.723 119.914 0.025 0.000 3.209 249 V HA 0.607 4.721 4.120 -0.010 0.000 0.305 249 V C 1.253 177.360 176.094 0.021 0.000 1.127 249 V CA 0.759 63.073 62.300 0.024 0.000 1.235 249 V CB 0.214 32.046 31.823 0.015 0.000 0.987 249 V HN 2.076 nan 8.190 nan 0.000 0.499 250 G N 1.601 110.421 108.800 0.033 0.000 2.298 250 G HA2 0.124 4.078 3.960 -0.010 0.000 0.287 250 G HA3 0.124 4.078 3.960 -0.010 0.000 0.287 250 G C 0.308 175.228 174.900 0.033 0.000 1.075 250 G CA 0.267 45.387 45.100 0.033 0.000 0.960 250 G HN 1.942 nan 8.290 nan 0.000 0.502 251 G N -1.335 107.503 108.800 0.063 0.000 2.932 251 G HA2 0.754 4.709 3.960 -0.010 0.000 0.283 251 G HA3 0.754 4.709 3.960 -0.010 0.000 0.283 251 G C 0.358 175.307 174.900 0.082 0.000 1.336 251 G CA -1.240 43.894 45.100 0.056 0.000 1.056 251 G HN 0.746 nan 8.290 nan 0.000 0.522 252 L N 1.047 122.301 121.223 0.052 0.000 2.573 252 L HA 0.106 4.441 4.340 -0.010 0.000 0.290 252 L C 1.213 178.082 176.870 -0.002 0.000 1.247 252 L CA -0.101 54.752 54.840 0.023 0.000 0.876 252 L CB 0.265 42.331 42.059 0.012 0.000 1.123 252 L HN 0.592 nan 8.230 nan 0.000 0.505 253 S N 1.617 117.263 115.700 -0.090 0.000 2.652 253 S HA 0.138 4.602 4.470 -0.010 0.000 0.270 253 S C 0.705 174.959 174.600 -0.577 0.000 1.243 253 S CA -0.700 57.281 58.200 -0.366 0.000 0.999 253 S CB 0.864 63.980 63.200 -0.139 0.000 0.973 253 S HN 0.554 nan 8.310 nan 0.000 0.544 254 Y N 2.003 121.464 120.300 -1.398 0.000 2.053 254 Y HA -0.242 4.301 4.550 -0.012 0.000 0.277 254 Y C 2.553 178.250 175.900 -0.337 0.000 1.159 254 Y CA 2.153 59.799 58.100 -0.756 0.000 1.125 254 Y CB -0.487 37.597 38.460 -0.628 0.000 0.969 254 Y HN 0.726 nan 8.280 nan 0.000 0.492 255 R N 0.176 120.588 120.500 -0.147 0.000 2.115 255 R HA -0.255 4.079 4.340 -0.010 0.000 0.239 255 R C 2.253 178.504 176.300 -0.081 0.000 1.133 255 R CA 2.355 58.403 56.100 -0.087 0.000 0.935 255 R CB -0.520 29.777 30.300 -0.005 0.000 0.853 255 R HN 0.526 nan 8.270 nan 0.000 0.433 256 E N -0.927 119.221 120.200 -0.086 0.000 2.118 256 E HA -0.175 4.169 4.350 -0.010 0.000 0.195 256 E C 2.028 178.626 176.600 -0.004 0.000 0.992 256 E CA 1.161 57.533 56.400 -0.047 0.000 0.804 256 E CB -0.206 29.454 29.700 -0.067 0.000 0.741 256 E HN 0.559 nan 8.360 nan 0.000 0.458 257 G N 0.884 109.654 108.800 -0.051 0.000 2.403 257 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.216 257 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.216 257 G C 1.531 176.419 174.900 -0.020 0.000 1.154 257 G CA 0.150 45.274 45.100 0.040 0.000 0.784 257 G HN 0.094 nan 8.290 nan 0.000 0.538 258 L N -1.012 120.099 121.223 -0.187 0.000 2.217 258 L HA 0.058 4.392 4.340 -0.010 0.000 0.211 258 L C 2.479 179.300 176.870 -0.081 0.000 1.107 258 L CA 0.570 55.273 54.840 -0.227 0.000 0.783 258 L CB -0.259 41.558 42.059 -0.402 0.000 0.919 258 L HN 0.299 nan 8.230 nan 0.000 0.442 259 Y N 0.724 120.950 120.300 -0.123 0.000 2.242 259 Y HA -0.207 4.337 4.550 -0.011 0.000 0.291 259 Y C 2.327 178.191 175.900 -0.059 0.000 1.137 259 Y CA 1.310 59.361 58.100 -0.081 0.000 1.181 259 Y CB 0.070 38.481 38.460 -0.082 0.000 0.989 259 Y HN 0.001 nan 8.280 nan 0.000 0.527 260 I N -0.321 120.310 120.570 0.101 0.000 2.058 260 I HA -0.391 3.773 4.170 -0.010 0.000 0.235 260 I C 2.552 178.669 176.117 0.000 0.000 1.053 260 I CA 2.195 63.517 61.300 0.037 0.000 1.313 260 I CB -1.026 36.998 38.000 0.039 0.000 1.039 260 I HN 0.306 nan 8.210 nan 0.000 0.396 261 T N -1.380 113.191 114.554 0.029 0.000 2.760 261 T HA -0.262 4.082 4.350 -0.010 0.000 0.269 261 T C 1.577 176.252 174.700 -0.042 0.000 1.047 261 T CA 1.732 63.827 62.100 -0.009 0.000 1.139 261 T CB -0.626 68.206 68.868 -0.061 0.000 0.855 261 T HN 0.433 nan 8.240 nan 0.000 0.471 262 E N 0.634 120.772 120.200 -0.103 0.000 2.047 262 E HA -0.114 4.230 4.350 -0.010 0.000 0.191 262 E C 2.542 179.088 176.600 -0.091 0.000 0.987 262 E CA 1.095 57.422 56.400 -0.121 0.000 0.799 262 E CB -0.061 29.488 29.700 -0.253 0.000 0.752 262 E HN 0.497 nan 8.360 nan 0.000 0.449 263 E N 0.506 120.591 120.200 -0.191 0.000 2.274 263 E HA -0.115 4.229 4.350 -0.010 0.000 0.194 263 E C 2.052 178.781 176.600 0.216 0.000 0.996 263 E CA 0.336 56.717 56.400 -0.033 0.000 0.840 263 E CB 0.046 29.689 29.700 -0.095 0.000 0.772 263 E HN 0.243 nan 8.360 nan 0.000 0.491 264 I N 0.413 121.092 120.570 0.182 0.000 2.163 264 I HA -0.276 3.888 4.170 -0.010 0.000 0.240 264 I C 2.375 178.490 176.117 -0.003 0.000 1.081 264 I CA 1.105 62.497 61.300 0.153 0.000 1.353 264 I CB -1.262 36.788 38.000 0.083 0.000 1.054 264 I HN 0.131 nan 8.210 nan 0.000 0.407 265 Y N 2.541 122.784 120.300 -0.096 0.000 2.097 265 Y HA -0.254 4.291 4.550 -0.009 0.000 0.282 265 Y C 2.332 178.194 175.900 -0.064 0.000 1.152 265 Y CA 1.838 59.870 58.100 -0.112 0.000 1.136 265 Y CB -0.526 37.857 38.460 -0.128 0.000 0.975 265 Y HN 0.066 nan 8.280 nan 0.000 0.498 266 K N -0.224 120.011 120.400 -0.275 0.000 2.589 266 K HA -0.106 4.208 4.320 -0.010 0.000 0.195 266 K C 1.317 177.756 176.600 -0.268 0.000 1.040 266 K CA 1.311 57.419 56.287 -0.299 0.000 0.950 266 K CB -0.376 32.081 32.500 -0.072 0.000 0.781 266 K HN 0.600 nan 8.250 nan 0.000 0.486 267 T N -4.636 109.743 114.554 -0.292 0.000 3.044 267 T HA 0.175 4.519 4.350 -0.010 0.000 0.260 267 T C 1.415 175.960 174.700 -0.259 0.000 1.019 267 T CA 0.226 62.156 62.100 -0.284 0.000 0.921 267 T CB 0.608 69.215 68.868 -0.434 0.000 1.053 267 T HN 0.220 nan 8.240 nan 0.000 0.533 268 G N 2.044 110.667 108.800 -0.294 0.000 2.219 268 G HA2 -0.271 3.683 3.960 -0.010 0.000 0.271 268 G HA3 -0.271 3.683 3.960 -0.010 0.000 0.271 268 G C 0.607 175.435 174.900 -0.119 0.000 0.991 268 G CA 0.873 45.852 45.100 -0.201 0.000 0.685 268 G HN 0.620 nan 8.290 nan 0.000 0.531 269 L N -0.474 120.661 121.223 -0.147 0.000 2.685 269 L HA 0.396 4.730 4.340 -0.010 0.000 0.233 269 L C 1.052 177.883 176.870 -0.065 0.000 1.173 269 L CA -0.614 54.163 54.840 -0.104 0.000 0.961 269 L CB 0.127 42.099 42.059 -0.146 0.000 1.217 269 L HN 0.247 nan 8.230 nan 0.000 0.478 270 L N -1.059 120.130 121.223 -0.056 0.000 2.360 270 L HA 0.097 4.431 4.340 -0.010 0.000 0.276 270 L C 0.956 177.827 176.870 0.003 0.000 1.121 270 L CA 0.881 55.695 54.840 -0.043 0.000 0.845 270 L CB 1.474 43.464 42.059 -0.116 0.000 1.143 270 L HN -0.075 nan 8.230 nan 0.000 0.452 271 S N 2.195 117.909 115.700 0.023 0.000 2.830 271 S HA 0.476 4.940 4.470 -0.010 0.000 0.249 271 S C 0.337 174.855 174.600 -0.135 0.000 1.084 271 S CA 0.315 58.501 58.200 -0.025 0.000 0.852 271 S CB 0.236 63.467 63.200 0.053 0.000 0.802 271 S HN 0.818 nan 8.310 nan 0.000 0.481 272 G N 1.326 110.096 108.800 -0.050 0.000 2.617 272 G HA2 0.649 4.603 3.960 -0.010 0.000 0.306 272 G HA3 0.649 4.603 3.960 -0.010 0.000 0.306 272 G C -1.850 172.943 174.900 -0.178 0.000 1.360 272 G CA -0.347 44.731 45.100 -0.038 0.000 0.983 272 G HN 0.331 nan 8.290 nan 0.000 0.496 273 L N 1.987 123.136 121.223 -0.125 0.000 2.386 273 L HA 0.551 4.885 4.340 -0.010 0.000 0.271 273 L C -1.361 175.443 176.870 -0.109 0.000 0.993 273 L CA -0.884 53.865 54.840 -0.152 0.000 0.819 273 L CB 2.392 44.433 42.059 -0.030 0.000 1.294 273 L HN 0.383 nan 8.230 nan 0.000 0.414 274 D N 5.209 125.522 120.400 -0.144 0.000 2.492 274 D HA 0.396 5.030 4.640 -0.010 0.000 0.248 274 D C -0.695 175.550 176.300 -0.091 0.000 1.101 274 D CA -0.116 53.830 54.000 -0.090 0.000 0.840 274 D CB 2.671 43.416 40.800 -0.093 0.000 1.209 274 D HN 0.217 nan 8.370 nan 0.000 0.524 275 I N 3.770 124.292 120.570 -0.079 0.000 2.503 275 I HA 0.161 4.325 4.170 -0.010 0.000 0.277 275 I C -0.168 175.891 176.117 -0.097 0.000 1.078 275 I CA -0.270 60.972 61.300 -0.097 0.000 1.184 275 I CB 0.326 38.271 38.000 -0.093 0.000 1.353 275 I HN 0.112 nan 8.210 nan 0.000 0.490 276 M N 2.804 122.302 119.600 -0.170 0.000 2.753 276 M HA 0.515 4.989 4.480 -0.010 0.000 0.299 276 M C 0.864 177.109 176.300 -0.092 0.000 1.219 276 M CA -0.541 54.658 55.300 -0.167 0.000 0.900 276 M CB 0.633 32.990 32.600 -0.406 0.000 1.628 276 M HN 0.285 nan 8.290 nan 0.000 0.502 277 E N -1.054 119.138 120.200 -0.013 0.000 3.070 277 E HA -0.121 4.224 4.350 -0.010 0.000 0.285 277 E C -0.975 175.656 176.600 0.053 0.000 0.972 277 E CA 0.309 56.740 56.400 0.051 0.000 0.915 277 E CB -2.245 27.499 29.700 0.074 0.000 1.466 277 E HN 0.484 nan 8.360 nan 0.000 0.432 278 V N 1.925 121.860 119.914 0.035 0.000 2.408 278 V HA 0.204 4.318 4.120 -0.010 0.000 0.267 278 V C 0.769 176.887 176.094 0.041 0.000 1.047 278 V CA -0.336 61.985 62.300 0.034 0.000 0.937 278 V CB 1.341 33.174 31.823 0.016 0.000 0.999 278 V HN 0.089 nan 8.190 nan 0.000 0.472 279 N N 7.030 125.757 118.700 0.043 0.000 3.044 279 N HA 0.338 5.072 4.740 -0.010 0.000 0.254 279 N C -2.018 173.511 175.510 0.031 0.000 1.253 279 N CA -2.005 51.069 53.050 0.040 0.000 0.944 279 N CB 1.630 40.145 38.487 0.046 0.000 1.217 279 N HN 0.274 nan 8.380 nan 0.000 0.498 280 P HA -0.126 nan 4.420 nan 0.000 0.228 280 P C 0.673 177.984 177.300 0.018 0.000 1.143 280 P CA 1.439 64.551 63.100 0.020 0.000 0.771 280 P CB 0.243 31.954 31.700 0.019 0.000 0.764 281 T N -5.792 108.774 114.554 0.020 0.000 2.978 281 T HA 0.144 4.488 4.350 -0.010 0.000 0.248 281 T C 0.933 175.643 174.700 0.018 0.000 1.018 281 T CA -0.118 61.992 62.100 0.017 0.000 1.026 281 T CB -0.447 68.431 68.868 0.017 0.000 1.032 281 T HN -0.005 nan 8.240 nan 0.000 0.485 282 L N 2.876 124.112 121.223 0.023 0.000 2.533 282 L HA 0.459 4.794 4.340 -0.010 0.000 0.239 282 L C 0.541 177.424 176.870 0.022 0.000 1.376 282 L CA -0.527 54.327 54.840 0.025 0.000 1.240 282 L CB -0.593 41.486 42.059 0.034 0.000 1.487 282 L HN 0.366 nan 8.230 nan 0.000 0.419 283 G N -0.186 108.623 108.800 0.016 0.000 2.487 283 G HA2 0.284 4.239 3.960 -0.010 0.000 0.314 283 G HA3 0.284 4.239 3.960 -0.010 0.000 0.314 283 G C 0.459 175.363 174.900 0.007 0.000 1.267 283 G CA -0.479 44.628 45.100 0.011 0.000 0.937 283 G HN 0.180 nan 8.290 nan 0.000 0.481 284 K N 0.701 121.103 120.400 0.004 0.000 2.103 284 K HA -0.029 4.286 4.320 -0.010 0.000 0.207 284 K C 1.410 178.009 176.600 -0.002 0.000 1.048 284 K CA 1.751 58.038 56.287 0.000 0.000 0.930 284 K CB 0.069 32.567 32.500 -0.003 0.000 0.716 284 K HN 0.701 nan 8.250 nan 0.000 0.444 285 T N -5.256 109.295 114.554 -0.004 0.000 2.894 285 T HA 0.338 4.683 4.350 -0.010 0.000 0.309 285 T C -2.461 172.236 174.700 -0.005 0.000 1.208 285 T CA -1.926 60.170 62.100 -0.006 0.000 1.016 285 T CB 1.784 70.645 68.868 -0.011 0.000 1.192 285 T HN -0.290 nan 8.240 nan 0.000 0.491 286 P HA -0.200 nan 4.420 nan 0.000 0.216 286 P C 1.457 178.753 177.300 -0.007 0.000 1.154 286 P CA 1.719 64.817 63.100 -0.004 0.000 0.865 286 P CB 0.165 31.862 31.700 -0.005 0.000 0.789 287 E N 0.854 121.048 120.200 -0.011 0.000 2.023 287 E HA -0.249 4.095 4.350 -0.010 0.000 0.196 287 E C 1.815 178.406 176.600 -0.015 0.000 1.003 287 E CA 1.834 58.225 56.400 -0.015 0.000 0.809 287 E CB -1.263 28.424 29.700 -0.022 0.000 0.755 287 E HN 0.246 nan 8.360 nan 0.000 0.449 288 E N 0.060 120.251 120.200 -0.015 0.000 2.136 288 E HA -0.258 4.087 4.350 -0.010 0.000 0.202 288 E C 2.196 178.796 176.600 0.000 0.000 1.019 288 E CA 1.875 58.269 56.400 -0.011 0.000 0.819 288 E CB -0.296 29.400 29.700 -0.008 0.000 0.739 288 E HN 0.238 nan 8.360 nan 0.000 0.458 289 V N 1.010 120.925 119.914 0.002 0.000 2.216 289 V HA -0.275 3.840 4.120 -0.010 0.000 0.242 289 V C 2.387 178.484 176.094 0.005 0.000 1.042 289 V CA 2.343 64.647 62.300 0.008 0.000 0.991 289 V CB -1.088 30.739 31.823 0.007 0.000 0.633 289 V HN 0.310 nan 8.190 nan 0.000 0.449 290 T N -0.167 114.387 114.554 -0.000 0.000 2.668 290 T HA -0.380 3.964 4.350 -0.010 0.000 0.265 290 T C 1.959 176.657 174.700 -0.003 0.000 1.041 290 T CA 2.491 64.590 62.100 -0.003 0.000 1.160 290 T CB -0.413 68.451 68.868 -0.008 0.000 0.857 290 T HN 0.415 nan 8.240 nan 0.000 0.455 291 R N 0.300 120.796 120.500 -0.007 0.000 2.113 291 R HA -0.167 4.167 4.340 -0.010 0.000 0.231 291 R C 2.574 178.883 176.300 0.015 0.000 1.129 291 R CA 2.279 58.373 56.100 -0.009 0.000 0.915 291 R CB -0.878 29.413 30.300 -0.015 0.000 0.837 291 R HN 0.353 nan 8.270 nan 0.000 0.430 292 T N 0.552 115.121 114.554 0.026 0.000 2.680 292 T HA -0.183 4.162 4.350 -0.010 0.000 0.268 292 T C 1.842 176.557 174.700 0.026 0.000 1.033 292 T CA 1.685 63.808 62.100 0.040 0.000 1.152 292 T CB -0.316 68.573 68.868 0.035 0.000 0.859 292 T HN 0.090 nan 8.240 nan 0.000 0.452 293 V N 2.356 122.278 119.914 0.014 0.000 2.270 293 V HA -0.181 3.934 4.120 -0.010 0.000 0.245 293 V C 2.458 178.556 176.094 0.005 0.000 1.043 293 V CA 1.642 63.945 62.300 0.005 0.000 1.014 293 V CB -0.535 31.290 31.823 0.002 0.000 0.645 293 V HN 0.509 nan 8.190 nan 0.000 0.447 294 N N -0.198 118.510 118.700 0.013 0.000 2.084 294 N HA -0.175 4.559 4.740 -0.010 0.000 0.190 294 N C 2.028 177.574 175.510 0.060 0.000 1.030 294 N CA 2.017 55.081 53.050 0.023 0.000 0.849 294 N CB -0.755 37.742 38.487 0.017 0.000 1.012 294 N HN 0.485 nan 8.380 nan 0.000 0.423 295 T N 0.986 115.602 114.554 0.102 0.000 2.737 295 T HA -0.141 4.203 4.350 -0.010 0.000 0.269 295 T C 1.886 176.625 174.700 0.064 0.000 1.040 295 T CA 1.702 63.953 62.100 0.252 0.000 1.142 295 T CB -0.224 68.809 68.868 0.276 0.000 0.861 295 T HN 0.300 nan 8.240 nan 0.000 0.456 296 A N 0.549 123.361 122.820 -0.013 0.000 1.845 296 A HA 0.010 4.325 4.320 -0.010 0.000 0.215 296 A C 2.618 180.135 177.584 -0.112 0.000 1.195 296 A CA 1.917 53.885 52.037 -0.114 0.000 0.616 296 A CB -1.224 17.727 19.000 -0.082 0.000 0.832 296 A HN 0.419 nan 8.150 nan 0.000 0.443 297 V N 0.123 120.005 119.914 -0.054 0.000 2.278 297 V HA -0.358 3.756 4.120 -0.010 0.000 0.251 297 V C 3.080 179.145 176.094 -0.048 0.000 1.062 297 V CA 2.368 64.642 62.300 -0.044 0.000 1.038 297 V CB -1.390 30.421 31.823 -0.021 0.000 0.646 297 V HN 0.657 nan 8.190 nan 0.000 0.447 298 A N -0.571 122.235 122.820 -0.024 0.000 1.908 298 A HA -0.197 4.117 4.320 -0.010 0.000 0.218 298 A C 2.202 179.715 177.584 -0.119 0.000 1.181 298 A CA 2.000 54.018 52.037 -0.032 0.000 0.627 298 A CB -0.613 18.426 19.000 0.066 0.000 0.818 298 A HN 0.522 nan 8.150 nan 0.000 0.445 299 L N -0.441 120.670 121.223 -0.186 0.000 2.191 299 L HA -0.172 4.162 4.340 -0.010 0.000 0.212 299 L C 2.662 179.409 176.870 -0.205 0.000 1.103 299 L CA 1.617 56.289 54.840 -0.281 0.000 0.769 299 L CB -0.825 40.931 42.059 -0.504 0.000 0.908 299 L HN 0.450 nan 8.230 nan 0.000 0.438 300 T N 0.076 114.558 114.554 -0.120 0.000 2.668 300 T HA -0.117 4.228 4.350 -0.010 0.000 0.258 300 T C 1.857 176.628 174.700 0.118 0.000 1.051 300 T CA 0.834 62.944 62.100 0.016 0.000 1.155 300 T CB -0.407 68.492 68.868 0.052 0.000 0.864 300 T HN 0.184 nan 8.240 nan 0.000 0.413 301 L N 1.501 122.757 121.223 0.056 0.000 2.456 301 L HA -0.137 4.197 4.340 -0.010 0.000 0.225 301 L C 2.698 179.527 176.870 -0.069 0.000 1.142 301 L CA 0.626 55.484 54.840 0.029 0.000 0.796 301 L CB -0.644 41.394 42.059 -0.035 0.000 0.920 301 L HN 0.273 nan 8.230 nan 0.000 0.446 302 S N -0.704 114.922 115.700 -0.122 0.000 2.348 302 S HA -0.141 4.323 4.470 -0.010 0.000 0.219 302 S C 2.025 176.462 174.600 -0.272 0.000 1.033 302 S CA 1.060 59.142 58.200 -0.197 0.000 0.974 302 S CB -0.174 62.915 63.200 -0.185 0.000 0.868 302 S HN 0.577 nan 8.310 nan 0.000 0.459 303 C N 1.129 120.243 119.300 -0.311 0.000 2.413 303 C HA 0.065 4.520 4.460 -0.010 0.000 0.292 303 C C 1.087 175.619 174.990 -0.763 0.000 1.435 303 C CA 0.186 58.902 59.018 -0.503 0.000 1.791 303 C CB -1.972 25.329 27.740 -0.732 0.000 1.784 303 C HN 0.574 nan 8.230 nan 0.000 0.548 304 F N 0.225 119.967 119.950 -0.347 0.000 2.855 304 F HA 0.489 5.010 4.527 -0.011 0.000 0.317 304 F C 1.399 176.817 175.800 -0.636 0.000 1.169 304 F CA 0.496 58.165 58.000 -0.552 0.000 1.299 304 F CB -0.112 38.505 39.000 -0.638 0.000 0.962 304 F HN 0.267 nan 8.300 nan 0.000 0.506 305 G N -0.422 107.666 108.800 -1.187 0.000 2.981 305 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.198 305 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.198 305 G C 0.281 174.782 174.900 -0.666 0.000 1.806 305 G CA -0.376 44.019 45.100 -1.175 0.000 1.374 305 G HN 0.127 nan 8.290 nan 0.000 0.555 306 T N 3.162 117.517 114.554 -0.331 0.000 2.723 306 T HA 0.338 4.682 4.350 -0.010 0.000 0.260 306 T C 0.202 174.792 174.700 -0.183 0.000 1.019 306 T CA 1.312 63.301 62.100 -0.186 0.000 1.155 306 T CB 0.330 69.122 68.868 -0.126 0.000 1.024 306 T HN 0.673 nan 8.240 nan 0.000 0.491 307 K N 2.305 122.645 120.400 -0.099 0.000 2.281 307 K HA 0.441 4.755 4.320 -0.010 0.000 0.242 307 K C 0.828 177.409 176.600 -0.033 0.000 0.971 307 K CA -1.061 55.193 56.287 -0.056 0.000 0.834 307 K CB 1.702 34.200 32.500 -0.004 0.000 1.181 307 K HN 0.299 nan 8.250 nan 0.000 0.435 308 R N 1.189 121.676 120.500 -0.022 0.000 2.325 308 R HA -0.055 4.279 4.340 -0.010 0.000 0.214 308 R C 0.625 176.932 176.300 0.012 0.000 0.961 308 R CA 0.593 56.691 56.100 -0.003 0.000 1.086 308 R CB 0.102 30.405 30.300 0.005 0.000 1.037 308 R HN 0.690 nan 8.270 nan 0.000 0.493 309 E N -1.415 118.794 120.200 0.014 0.000 2.490 309 E HA 0.227 4.571 4.350 -0.010 0.000 0.209 309 E C 0.533 177.144 176.600 0.019 0.000 0.971 309 E CA 0.129 56.542 56.400 0.021 0.000 0.988 309 E CB 0.889 30.608 29.700 0.031 0.000 1.029 309 E HN 0.097 nan 8.360 nan 0.000 0.496 310 G N 0.304 109.115 108.800 0.018 0.000 2.381 310 G HA2 0.004 3.958 3.960 -0.010 0.000 0.672 310 G HA3 0.004 3.958 3.960 -0.010 0.000 0.672 310 G C -1.801 173.130 174.900 0.052 0.000 1.324 310 G CA -0.626 44.487 45.100 0.023 0.000 0.975 310 G HN 0.097 nan 8.290 nan 0.000 0.593 311 N N 0.456 119.196 118.700 0.067 0.000 2.431 311 N HA 0.521 5.255 4.740 -0.010 0.000 0.275 311 N C -1.506 174.088 175.510 0.140 0.000 1.091 311 N CA -0.527 52.576 53.050 0.088 0.000 0.922 311 N CB 1.926 40.429 38.487 0.026 0.000 1.666 311 N HN 1.009 nan 8.380 nan 0.000 0.484 312 H N -0.846 118.258 119.070 0.058 0.000 2.966 312 H HA 0.315 4.867 4.556 -0.006 0.000 0.347 312 H C -0.987 174.481 175.328 0.232 0.000 1.048 312 H CA -0.584 55.550 56.048 0.143 0.000 1.295 312 H CB 1.188 31.017 29.762 0.113 0.000 1.744 312 H HN 0.253 nan 8.280 nan 0.000 0.513 313 K N 4.399 124.926 120.400 0.211 0.000 2.466 313 K HA 0.086 4.400 4.320 -0.010 0.000 0.278 313 K C -2.335 174.260 176.600 -0.008 0.000 1.048 313 K CA -0.878 55.443 56.287 0.055 0.000 1.088 313 K CB 0.029 32.575 32.500 0.077 0.000 0.884 313 K HN 0.399 nan 8.250 nan 0.000 0.478 314 P HA -0.027 nan 4.420 nan 0.000 0.271 314 P C -0.493 176.795 177.300 -0.020 0.000 1.244 314 P CA -0.109 62.953 63.100 -0.063 0.000 0.793 314 P CB 0.459 32.116 31.700 -0.071 0.000 0.984 315 E N -3.066 117.138 120.200 0.006 0.000 3.547 315 E HA -0.184 4.160 4.350 -0.010 0.000 0.300 315 E C -0.548 176.025 176.600 -0.045 0.000 0.857 315 E CA 1.006 57.399 56.400 -0.011 0.000 1.039 315 E CB -1.831 27.857 29.700 -0.021 0.000 1.524 315 E HN 0.434 nan 8.360 nan 0.000 0.457 316 T N 0.665 115.171 114.554 -0.080 0.000 2.797 316 T HA 0.294 4.638 4.350 -0.010 0.000 0.279 316 T C -0.606 173.968 174.700 -0.210 0.000 0.991 316 T CA -0.655 61.319 62.100 -0.210 0.000 0.979 316 T CB 1.431 70.050 68.868 -0.414 0.000 0.943 316 T HN 0.074 nan 8.240 nan 0.000 0.444 317 D N 1.567 121.871 120.400 -0.161 0.000 2.411 317 D HA 0.181 4.815 4.640 -0.010 0.000 0.225 317 D C -0.049 176.201 176.300 -0.084 0.000 1.156 317 D CA -0.367 53.593 54.000 -0.067 0.000 0.874 317 D CB 0.276 41.060 40.800 -0.027 0.000 1.034 317 D HN 0.470 nan 8.370 nan 0.000 0.502 318 Y N 2.578 122.893 120.300 0.024 0.000 2.553 318 Y HA 0.178 4.729 4.550 0.002 0.000 0.303 318 Y C 0.547 176.449 175.900 0.003 0.000 1.194 318 Y CA 0.124 58.233 58.100 0.015 0.000 1.305 318 Y CB -0.105 38.360 38.460 0.009 0.000 1.045 318 Y HN 0.334 nan 8.280 nan 0.000 0.514 319 L N 0.000 121.292 121.223 0.114 0.000 2.949 319 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 319 L CA 0.000 54.881 54.840 0.068 0.000 0.813 319 L CB 0.000 42.088 42.059 0.048 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502