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 1aw2_1_H DATA FIRST_RESID 2 DATA SEQUENCE RHPVVMGNWK LNGSKEMVVD LLNGLNAELE GVTGVDVAVA PPALFVDLAE DATA SEQUENCE RTLTEAGSAI ILGAQNTDLN NSGAFTGDMS PAMLKEFGAT HIIIGHSERR DATA SEQUENCE EYHAESDEFV AKKFAFLKEN GLTPVLCIGE SDAQNEAGET MAVCARQLDA DATA SEQUENCE VINTQGVEAL EGAIIAYEPI WAIGTGKAAT AEDAQRIHAQ IRAHIAEKSE DATA SEQUENCE AVAKNVVIQY GGSVKPENAA AYFAQPDIDG ALVGGAALDA KSFAAIAKAA DATA SEQUENCE AEAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.352 176.300 0.086 0.000 0.893 2 R CA 0.000 56.150 56.100 0.083 0.000 0.921 2 R CB 0.000 30.347 30.300 0.079 0.000 0.687 3 H N 5.294 124.376 119.070 0.020 0.000 2.975 3 H HA 0.120 4.676 4.556 -0.000 0.000 0.303 3 H C -2.012 173.315 175.328 -0.001 0.000 1.023 3 H CA -0.862 55.190 56.048 0.005 0.000 1.473 3 H CB 0.963 30.729 29.762 0.007 0.000 1.498 3 H HN 0.300 nan 8.280 nan 0.000 0.549 4 P HA -0.016 nan 4.420 nan 0.000 0.269 4 P C -0.824 176.458 177.300 -0.030 0.000 1.209 4 P CA -0.166 62.844 63.100 -0.151 0.000 0.776 4 P CB 1.228 32.745 31.700 -0.304 0.000 0.876 5 V N 3.187 123.110 119.914 0.014 0.000 2.525 5 V HA 0.233 4.353 4.120 -0.000 0.000 0.299 5 V C 0.050 176.163 176.094 0.031 0.000 1.034 5 V CA -0.679 61.664 62.300 0.072 0.000 0.863 5 V CB 2.230 34.138 31.823 0.142 0.000 0.999 5 V HN 0.273 nan 8.190 nan 0.000 0.423 6 V N 6.015 125.937 119.914 0.014 0.000 2.378 6 V HA 0.537 4.657 4.120 -0.000 0.000 0.288 6 V C -0.156 176.062 176.094 0.207 0.000 1.016 6 V CA -0.337 61.998 62.300 0.058 0.000 0.840 6 V CB 1.597 33.365 31.823 -0.092 0.000 0.994 6 V HN 0.919 nan 8.190 nan 0.000 0.431 7 M N 3.997 123.758 119.600 0.268 0.000 2.364 7 M HA 0.780 5.260 4.480 -0.000 0.000 0.334 7 M C 0.188 176.666 176.300 0.297 0.000 1.107 7 M CA -0.320 55.143 55.300 0.273 0.000 0.988 7 M CB 1.806 34.502 32.600 0.161 0.000 1.673 7 M HN 0.727 nan 8.290 nan 0.000 0.441 8 G N 2.763 111.650 108.800 0.145 0.000 2.347 8 G HA2 0.261 4.221 3.960 -0.000 0.000 0.314 8 G HA3 0.261 4.221 3.960 -0.000 0.000 0.314 8 G C -1.128 173.780 174.900 0.014 0.000 1.126 8 G CA -0.481 44.537 45.100 -0.136 0.000 0.929 8 G HN 0.733 nan 8.290 nan 0.000 0.441 9 N N 2.514 121.244 118.700 0.050 0.000 2.500 9 N HA 0.135 4.875 4.740 -0.000 0.000 0.236 9 N C 0.495 176.093 175.510 0.146 0.000 1.022 9 N CA -1.135 51.935 53.050 0.033 0.000 0.935 9 N CB 0.523 39.012 38.487 0.002 0.000 1.147 9 N HN 0.494 nan 8.380 nan 0.000 0.512 10 W N 3.732 124.942 121.300 -0.149 0.000 2.595 10 W HA 0.168 4.828 4.660 -0.000 0.000 0.257 10 W C 1.241 177.697 176.519 -0.106 0.000 1.267 10 W CA -0.293 56.968 57.345 -0.139 0.000 1.300 10 W CB -0.623 28.758 29.460 -0.132 0.000 1.120 10 W HN 0.568 nan 8.180 nan 0.000 0.618 11 K N -1.543 118.915 120.400 0.096 0.000 1.957 11 K HA -0.306 4.014 4.320 -0.000 0.000 0.155 11 K C -0.173 176.459 176.600 0.054 0.000 1.342 11 K CA 1.448 57.745 56.287 0.017 0.000 0.382 11 K CB -1.743 30.752 32.500 -0.009 0.000 0.664 11 K HN -0.120 nan 8.250 nan 0.000 0.799 12 L N 3.118 124.368 121.223 0.044 0.000 2.783 12 L HA 0.306 4.646 4.340 -0.000 0.000 0.235 12 L C -1.177 175.731 176.870 0.064 0.000 1.260 12 L CA 0.297 55.171 54.840 0.056 0.000 1.184 12 L CB -0.507 41.568 42.059 0.027 0.000 1.472 12 L HN 0.302 nan 8.230 nan 0.000 0.426 13 N N 1.424 120.182 118.700 0.097 0.000 2.369 13 N HA 0.814 5.554 4.740 -0.000 0.000 0.287 13 N C -0.633 174.924 175.510 0.079 0.000 1.067 13 N CA -0.398 52.684 53.050 0.053 0.000 0.888 13 N CB 2.523 41.007 38.487 -0.005 0.000 1.616 13 N HN 0.292 nan 8.380 nan 0.000 0.482 14 G N -0.081 108.704 108.800 -0.025 0.000 2.358 14 G HA2 0.413 4.373 3.960 -0.000 0.000 0.301 14 G HA3 0.413 4.373 3.960 -0.000 0.000 0.301 14 G C -1.549 173.124 174.900 -0.379 0.000 1.539 14 G CA -0.371 44.574 45.100 -0.258 0.000 0.893 14 G HN 0.699 nan 8.290 nan 0.000 0.636 15 S N -0.585 114.707 115.700 -0.680 0.000 2.611 15 S HA 0.573 5.043 4.470 -0.000 0.000 0.268 15 S C 0.657 174.998 174.600 -0.433 0.000 1.156 15 S CA -0.261 57.724 58.200 -0.358 0.000 0.817 15 S CB 1.596 64.716 63.200 -0.133 0.000 1.122 15 S HN 0.678 nan 8.310 nan 0.000 0.466 16 K N 0.807 121.172 120.400 -0.058 0.000 2.097 16 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 16 K C 1.935 178.511 176.600 -0.039 0.000 1.050 16 K CA 1.847 58.148 56.287 0.023 0.000 0.938 16 K CB -0.237 32.339 32.500 0.127 0.000 0.718 16 K HN 0.836 nan 8.250 nan 0.000 0.442 17 E N 1.427 121.595 120.200 -0.053 0.000 2.028 17 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 17 E C 2.195 178.743 176.600 -0.087 0.000 0.984 17 E CA 0.810 57.179 56.400 -0.051 0.000 0.800 17 E CB -0.424 29.251 29.700 -0.042 0.000 0.758 17 E HN 0.110 nan 8.360 nan 0.000 0.448 18 M N 1.670 121.190 119.600 -0.134 0.000 2.073 18 M HA -0.200 4.280 4.480 -0.000 0.000 0.258 18 M C 2.197 178.388 176.300 -0.181 0.000 1.070 18 M CA 1.868 57.061 55.300 -0.177 0.000 1.103 18 M CB -0.204 32.258 32.600 -0.230 0.000 1.321 18 M HN 0.167 nan 8.290 nan 0.000 0.405 19 V N 0.343 120.146 119.914 -0.186 0.000 2.324 19 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 19 V C 2.452 178.557 176.094 0.019 0.000 1.060 19 V CA 1.959 64.234 62.300 -0.041 0.000 1.042 19 V CB -0.939 30.844 31.823 -0.066 0.000 0.650 19 V HN 0.474 nan 8.190 nan 0.000 0.450 20 V N -0.112 119.796 119.914 -0.010 0.000 2.323 20 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 20 V C 2.280 178.372 176.094 -0.003 0.000 1.041 20 V CA 2.037 64.346 62.300 0.014 0.000 1.025 20 V CB -0.716 31.114 31.823 0.012 0.000 0.656 20 V HN 0.521 nan 8.190 nan 0.000 0.451 21 D N 0.238 120.616 120.400 -0.035 0.000 2.108 21 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 21 D C 2.029 178.300 176.300 -0.049 0.000 0.995 21 D CA 1.550 55.524 54.000 -0.044 0.000 0.834 21 D CB -0.615 40.145 40.800 -0.067 0.000 0.967 21 D HN 0.277 nan 8.370 nan 0.000 0.446 22 L N 0.900 122.063 121.223 -0.100 0.000 2.021 22 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 22 L C 2.282 179.137 176.870 -0.025 0.000 1.074 22 L CA 1.573 56.334 54.840 -0.132 0.000 0.760 22 L CB -0.745 41.108 42.059 -0.343 0.000 0.889 22 L HN 0.087 nan 8.230 nan 0.000 0.433 23 L N -0.740 120.513 121.223 0.050 0.000 2.201 23 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 23 L C 2.215 179.129 176.870 0.073 0.000 1.105 23 L CA 0.857 55.768 54.840 0.118 0.000 0.775 23 L CB -0.657 41.496 42.059 0.157 0.000 0.913 23 L HN 0.409 nan 8.230 nan 0.000 0.440 24 N N 0.248 118.973 118.700 0.042 0.000 2.173 24 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 24 N C 1.867 177.393 175.510 0.026 0.000 1.025 24 N CA 1.375 54.444 53.050 0.031 0.000 0.852 24 N CB -0.514 37.984 38.487 0.019 0.000 0.998 24 N HN 0.256 nan 8.380 nan 0.000 0.427 25 G N 2.546 111.354 108.800 0.014 0.000 2.514 25 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 25 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 25 G C 1.470 176.389 174.900 0.033 0.000 1.198 25 G CA 0.396 45.503 45.100 0.012 0.000 0.780 25 G HN 0.169 nan 8.290 nan 0.000 0.565 26 L N 1.238 122.493 121.223 0.053 0.000 2.051 26 L HA -0.155 4.185 4.340 -0.000 0.000 0.214 26 L C 2.474 179.390 176.870 0.077 0.000 1.076 26 L CA 2.231 57.128 54.840 0.095 0.000 0.758 26 L CB -1.272 40.878 42.059 0.152 0.000 0.890 26 L HN 0.275 nan 8.230 nan 0.000 0.433 27 N N -0.553 118.185 118.700 0.064 0.000 2.188 27 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 27 N C 1.755 177.286 175.510 0.034 0.000 1.018 27 N CA 1.415 54.495 53.050 0.050 0.000 0.858 27 N CB 0.029 38.544 38.487 0.045 0.000 0.989 27 N HN 0.362 nan 8.380 nan 0.000 0.426 28 A N 1.165 124.002 122.820 0.029 0.000 1.841 28 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 28 A C 1.995 179.589 177.584 0.017 0.000 1.199 28 A CA 1.573 53.621 52.037 0.019 0.000 0.621 28 A CB -0.789 18.220 19.000 0.015 0.000 0.835 28 A HN 0.324 nan 8.150 nan 0.000 0.445 29 E N 0.221 120.433 120.200 0.020 0.000 2.114 29 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 29 E C 1.700 178.305 176.600 0.008 0.000 1.008 29 E CA 1.176 57.585 56.400 0.014 0.000 0.810 29 E CB -0.533 29.179 29.700 0.019 0.000 0.739 29 E HN 0.675 nan 8.360 nan 0.000 0.456 30 L N 1.393 122.624 121.223 0.014 0.000 2.627 30 L HA 0.082 4.421 4.340 -0.000 0.000 0.232 30 L C 1.116 177.990 176.870 0.007 0.000 1.150 30 L CA -0.215 54.628 54.840 0.004 0.000 0.917 30 L CB -0.190 41.875 42.059 0.009 0.000 1.104 30 L HN -0.018 nan 8.230 nan 0.000 0.445 31 E N 2.043 122.249 120.200 0.010 0.000 2.491 31 E HA -0.030 4.320 4.350 -0.000 0.000 0.250 31 E C 0.821 177.424 176.600 0.005 0.000 1.061 31 E CA 0.672 57.077 56.400 0.009 0.000 0.942 31 E CB 0.351 30.056 29.700 0.009 0.000 0.957 31 E HN 0.423 nan 8.360 nan 0.000 0.480 32 G N 3.701 112.504 108.800 0.006 0.000 2.338 32 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.296 32 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.296 32 G C 0.246 175.146 174.900 0.000 0.000 1.040 32 G CA 0.303 45.405 45.100 0.004 0.000 1.004 32 G HN 0.460 nan 8.290 nan 0.000 0.509 33 V N 1.559 121.471 119.914 -0.003 0.000 2.908 33 V HA 0.174 4.294 4.120 -0.000 0.000 0.369 33 V C 1.440 177.526 176.094 -0.013 0.000 1.259 33 V CA 0.232 62.524 62.300 -0.013 0.000 1.406 33 V CB -0.366 31.443 31.823 -0.023 0.000 1.475 33 V HN 0.550 nan 8.190 nan 0.000 0.587 34 T N 1.247 115.801 114.554 -0.000 0.000 2.848 34 T HA 0.280 4.630 4.350 -0.000 0.000 0.340 34 T C 1.480 176.181 174.700 0.002 0.000 1.091 34 T CA 1.261 63.370 62.100 0.015 0.000 1.123 34 T CB 0.470 69.349 68.868 0.018 0.000 1.042 34 T HN 0.933 nan 8.240 nan 0.000 0.544 35 G N -0.000 108.822 108.800 0.037 0.000 2.307 35 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.210 35 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.210 35 G C 0.025 174.765 174.900 -0.267 0.000 1.005 35 G CA -0.124 44.941 45.100 -0.060 0.000 0.634 35 G HN 1.240 nan 8.290 nan 0.000 0.496 36 V N -1.412 118.445 119.914 -0.096 0.000 3.126 36 V HA 0.861 4.981 4.120 -0.000 0.000 0.314 36 V C -1.143 175.083 176.094 0.220 0.000 1.138 36 V CA -1.340 60.907 62.300 -0.088 0.000 1.034 36 V CB 2.071 33.809 31.823 -0.141 0.000 1.075 36 V HN 0.016 nan 8.190 nan 0.000 0.442 37 D N 1.096 121.625 120.400 0.215 0.000 2.381 37 D HA 0.598 5.238 4.640 -0.000 0.000 0.235 37 D C -0.782 175.540 176.300 0.035 0.000 1.068 37 D CA 0.005 54.077 54.000 0.121 0.000 0.832 37 D CB 1.865 42.732 40.800 0.112 0.000 1.101 37 D HN 0.437 nan 8.370 nan 0.000 0.515 38 V N 1.911 121.835 119.914 0.017 0.000 2.394 38 V HA 0.769 4.889 4.120 -0.000 0.000 0.282 38 V C 0.172 176.296 176.094 0.050 0.000 1.031 38 V CA -0.595 61.735 62.300 0.049 0.000 0.881 38 V CB 1.347 33.202 31.823 0.054 0.000 0.982 38 V HN 0.664 nan 8.190 nan 0.000 0.451 39 A N 4.669 127.543 122.820 0.091 0.000 2.401 39 A HA 0.938 5.258 4.320 -0.000 0.000 0.310 39 A C -0.706 176.913 177.584 0.059 0.000 1.075 39 A CA -0.611 51.424 52.037 -0.004 0.000 0.746 39 A CB 2.092 20.993 19.000 -0.166 0.000 1.277 39 A HN 1.266 nan 8.150 nan 0.000 0.425 40 V N -1.325 118.559 119.914 -0.050 0.000 2.628 40 V HA 0.926 5.046 4.120 -0.000 0.000 0.306 40 V C 0.016 175.880 176.094 -0.383 0.000 1.045 40 V CA -0.340 61.847 62.300 -0.189 0.000 0.905 40 V CB 1.418 33.142 31.823 -0.166 0.000 0.997 40 V HN 1.778 nan 8.190 nan 0.000 0.436 41 A N 5.544 128.026 122.820 -0.563 0.000 2.709 41 A HA 0.843 5.163 4.320 -0.000 0.000 0.332 41 A C -2.580 174.583 177.584 -0.702 0.000 1.241 41 A CA -1.518 50.238 52.037 -0.469 0.000 0.782 41 A CB 0.623 19.478 19.000 -0.241 0.000 1.109 41 A HN 0.759 nan 8.150 nan 0.000 0.472 42 P HA 0.474 nan 4.420 nan 0.000 0.280 42 P C -2.952 174.223 177.300 -0.208 0.000 1.272 42 P CA -2.031 60.675 63.100 -0.658 0.000 0.819 42 P CB 0.438 31.661 31.700 -0.794 0.000 1.122 43 P HA -0.023 nan 4.420 nan 0.000 0.267 43 P C 0.908 178.174 177.300 -0.056 0.000 1.200 43 P CA 0.434 63.556 63.100 0.035 0.000 0.772 43 P CB 0.040 31.858 31.700 0.196 0.000 0.855 44 A N 3.509 126.260 122.820 -0.115 0.000 1.927 44 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 44 A C 1.989 179.418 177.584 -0.259 0.000 1.185 44 A CA 1.776 53.706 52.037 -0.178 0.000 0.639 44 A CB -1.601 17.311 19.000 -0.147 0.000 0.820 44 A HN 0.587 nan 8.150 nan 0.000 0.451 45 L N -2.270 118.768 121.223 -0.309 0.000 2.189 45 L HA -0.184 4.156 4.340 -0.000 0.000 0.214 45 L C 1.505 177.957 176.870 -0.695 0.000 1.097 45 L CA 1.071 55.595 54.840 -0.526 0.000 0.764 45 L CB -0.397 41.250 42.059 -0.687 0.000 0.900 45 L HN 0.446 nan 8.230 nan 0.000 0.436 46 F N -2.501 117.366 119.950 -0.138 0.000 2.641 46 F HA 0.109 4.636 4.527 -0.000 0.000 0.302 46 F C 1.744 177.417 175.800 -0.212 0.000 1.098 46 F CA -0.130 57.790 58.000 -0.134 0.000 1.318 46 F CB -0.411 38.555 39.000 -0.057 0.000 1.035 46 F HN -0.259 nan 8.300 nan 0.000 0.551 47 V N 0.022 119.801 119.914 -0.226 0.000 2.427 47 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 47 V C 2.435 178.313 176.094 -0.360 0.000 1.051 47 V CA 2.145 64.246 62.300 -0.332 0.000 1.048 47 V CB -0.269 31.264 31.823 -0.484 0.000 0.666 47 V HN 0.355 nan 8.190 nan 0.000 0.456 48 D N 0.117 120.239 120.400 -0.464 0.000 2.092 48 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 48 D C 2.244 178.566 176.300 0.037 0.000 0.994 48 D CA 1.542 55.444 54.000 -0.163 0.000 0.828 48 D CB -0.109 40.665 40.800 -0.045 0.000 0.963 48 D HN 0.357 nan 8.370 nan 0.000 0.450 49 L N 0.454 121.706 121.223 0.049 0.000 2.012 49 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 49 L C 2.707 179.628 176.870 0.085 0.000 1.073 49 L CA 1.567 56.471 54.840 0.107 0.000 0.748 49 L CB -0.489 41.688 42.059 0.197 0.000 0.891 49 L HN 0.063 nan 8.230 nan 0.000 0.431 50 A N -0.397 122.456 122.820 0.056 0.000 1.873 50 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 50 A C 2.195 179.800 177.584 0.035 0.000 1.193 50 A CA 2.154 54.205 52.037 0.023 0.000 0.629 50 A CB -0.795 18.158 19.000 -0.078 0.000 0.826 50 A HN 0.578 nan 8.150 nan 0.000 0.447 51 E N -0.410 119.818 120.200 0.046 0.000 2.070 51 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 51 E C 2.312 178.959 176.600 0.077 0.000 1.004 51 E CA 1.420 57.868 56.400 0.081 0.000 0.805 51 E CB -0.182 29.619 29.700 0.169 0.000 0.744 51 E HN 0.594 nan 8.360 nan 0.000 0.451 52 R N -0.381 120.171 120.500 0.087 0.000 2.081 52 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 52 R C 2.525 178.859 176.300 0.057 0.000 1.131 52 R CA 1.876 58.019 56.100 0.072 0.000 0.960 52 R CB -0.365 29.982 30.300 0.077 0.000 0.856 52 R HN 0.241 nan 8.270 nan 0.000 0.436 53 T N 1.608 116.199 114.554 0.060 0.000 2.708 53 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 53 T C 1.916 176.645 174.700 0.049 0.000 1.037 53 T CA 1.063 63.197 62.100 0.055 0.000 1.146 53 T CB -0.158 68.750 68.868 0.066 0.000 0.865 53 T HN 0.121 nan 8.240 nan 0.000 0.435 54 L N 0.577 121.830 121.223 0.050 0.000 2.046 54 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 54 L C 2.969 179.860 176.870 0.035 0.000 1.077 54 L CA 1.206 56.072 54.840 0.043 0.000 0.747 54 L CB -1.112 40.970 42.059 0.038 0.000 0.896 54 L HN 0.267 nan 8.230 nan 0.000 0.432 55 T N -1.013 113.562 114.554 0.035 0.000 2.746 55 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 55 T C 1.846 176.561 174.700 0.025 0.000 1.039 55 T CA 1.128 63.245 62.100 0.028 0.000 1.142 55 T CB -0.098 68.787 68.868 0.029 0.000 0.866 55 T HN 0.251 nan 8.240 nan 0.000 0.444 56 E N 1.218 121.435 120.200 0.029 0.000 2.023 56 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 56 E C 2.521 179.135 176.600 0.023 0.000 1.003 56 E CA 1.298 57.713 56.400 0.025 0.000 0.809 56 E CB -0.568 29.149 29.700 0.027 0.000 0.755 56 E HN 0.449 nan 8.360 nan 0.000 0.449 57 A N 0.083 122.919 122.820 0.026 0.000 2.194 57 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 57 A C 1.792 179.389 177.584 0.021 0.000 1.162 57 A CA 1.746 53.798 52.037 0.025 0.000 0.674 57 A CB -0.906 18.113 19.000 0.031 0.000 0.789 57 A HN 0.428 nan 8.150 nan 0.000 0.470 58 G N -0.742 108.070 108.800 0.020 0.000 2.187 58 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.261 58 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.261 58 G C 0.534 175.444 174.900 0.016 0.000 1.000 58 G CA 1.095 46.204 45.100 0.016 0.000 0.718 58 G HN 1.370 nan 8.290 nan 0.000 0.519 59 S N -0.719 114.994 115.700 0.021 0.000 2.563 59 S HA 0.486 4.956 4.470 -0.000 0.000 0.269 59 S C 1.593 176.203 174.600 0.017 0.000 1.364 59 S CA 0.855 59.069 58.200 0.024 0.000 1.010 59 S CB 0.901 64.121 63.200 0.034 0.000 0.877 59 S HN 1.658 nan 8.310 nan 0.000 0.549 60 A N 3.211 126.041 122.820 0.017 0.000 2.431 60 A HA 0.397 4.717 4.320 -0.000 0.000 0.239 60 A C 0.663 178.249 177.584 0.004 0.000 1.230 60 A CA -0.418 51.623 52.037 0.008 0.000 0.928 60 A CB -0.229 18.776 19.000 0.007 0.000 1.006 60 A HN 0.771 nan 8.150 nan 0.000 0.520 61 I N 1.535 122.116 120.570 0.018 0.000 2.775 61 I HA -0.018 4.152 4.170 -0.000 0.000 0.290 61 I C -0.059 176.048 176.117 -0.018 0.000 1.203 61 I CA 0.603 61.916 61.300 0.022 0.000 1.433 61 I CB 0.528 38.564 38.000 0.061 0.000 1.354 61 I HN 0.189 nan 8.210 nan 0.000 0.579 62 I N 6.203 126.735 120.570 -0.063 0.000 2.472 62 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 62 I C -0.142 175.906 176.117 -0.116 0.000 1.016 62 I CA -0.519 60.703 61.300 -0.130 0.000 1.348 62 I CB 1.257 39.067 38.000 -0.316 0.000 1.417 62 I HN 0.341 nan 8.210 nan 0.000 0.521 63 L N 5.232 126.401 121.223 -0.091 0.000 2.295 63 L HA 0.732 5.071 4.340 -0.000 0.000 0.285 63 L C 0.126 176.950 176.870 -0.077 0.000 1.035 63 L CA 0.399 55.184 54.840 -0.091 0.000 0.806 63 L CB 1.072 43.099 42.059 -0.053 0.000 1.214 63 L HN 0.678 nan 8.230 nan 0.000 0.426 64 G N 2.758 111.491 108.800 -0.113 0.000 3.105 64 G HA2 0.898 4.858 3.960 -0.000 0.000 0.277 64 G HA3 0.898 4.858 3.960 -0.000 0.000 0.277 64 G C -1.865 172.962 174.900 -0.122 0.000 1.375 64 G CA -0.211 44.851 45.100 -0.062 0.000 0.962 64 G HN 0.969 nan 8.290 nan 0.000 0.541 65 A N -1.378 121.383 122.820 -0.097 0.000 2.587 65 A HA 0.626 4.946 4.320 -0.000 0.000 0.293 65 A C -0.004 177.520 177.584 -0.100 0.000 1.087 65 A CA -0.504 51.461 52.037 -0.121 0.000 0.692 65 A CB 1.377 20.315 19.000 -0.103 0.000 1.291 65 A HN 0.523 nan 8.150 nan 0.000 0.407 66 Q N 0.263 119.998 119.800 -0.107 0.000 2.415 66 Q HA 0.145 4.485 4.340 -0.000 0.000 0.206 66 Q C -0.014 175.944 176.000 -0.071 0.000 0.946 66 Q CA 0.517 56.264 55.803 -0.092 0.000 0.951 66 Q CB 0.019 28.695 28.738 -0.103 0.000 1.026 66 Q HN 0.596 nan 8.270 nan 0.000 0.510 67 N N -1.279 117.379 118.700 -0.070 0.000 4.200 67 N HA 0.088 4.828 4.740 -0.000 0.000 0.224 67 N C -1.880 173.589 175.510 -0.069 0.000 1.298 67 N CA -0.154 52.854 53.050 -0.070 0.000 0.795 67 N CB 0.878 39.320 38.487 -0.074 0.000 1.495 67 N HN -0.053 nan 8.380 nan 0.000 0.442 68 T N -0.338 114.172 114.554 -0.073 0.000 2.821 68 T HA 0.530 4.880 4.350 -0.000 0.000 0.306 68 T C -1.873 172.805 174.700 -0.036 0.000 1.313 68 T CA -0.470 61.607 62.100 -0.039 0.000 1.012 68 T CB 1.088 69.943 68.868 -0.022 0.000 1.298 68 T HN 0.408 nan 8.240 nan 0.000 0.502 69 D N 0.667 121.080 120.400 0.021 0.000 2.616 69 D HA 0.449 5.089 4.640 -0.000 0.000 0.260 69 D C 0.621 176.947 176.300 0.044 0.000 1.158 69 D CA -0.473 53.542 54.000 0.025 0.000 1.085 69 D CB 1.424 42.237 40.800 0.022 0.000 1.222 69 D HN 0.433 nan 8.370 nan 0.000 0.626 70 L N 0.378 121.552 121.223 -0.081 0.000 2.653 70 L HA 0.217 4.557 4.340 -0.000 0.000 0.231 70 L C -0.377 176.057 176.870 -0.727 0.000 1.153 70 L CA 0.183 54.816 54.840 -0.344 0.000 0.933 70 L CB -0.359 41.549 42.059 -0.251 0.000 1.175 70 L HN 0.114 nan 8.230 nan 0.000 0.473 71 N N -2.052 116.434 118.700 -0.356 0.000 2.329 71 N HA 0.269 5.009 4.740 -0.000 0.000 0.282 71 N C 0.072 175.659 175.510 0.130 0.000 1.198 71 N CA -0.724 52.161 53.050 -0.276 0.000 0.790 71 N CB 0.728 38.845 38.487 -0.617 0.000 1.579 71 N HN -0.239 nan 8.380 nan 0.000 0.475 72 N N -0.337 118.502 118.700 0.232 0.000 2.395 72 N HA 0.075 4.815 4.740 -0.000 0.000 0.175 72 N C -0.511 175.091 175.510 0.155 0.000 1.029 72 N CA 0.580 53.752 53.050 0.203 0.000 0.897 72 N CB 0.129 38.732 38.487 0.192 0.000 0.991 72 N HN 0.675 nan 8.380 nan 0.000 0.441 73 S N -2.270 113.542 115.700 0.185 0.000 2.595 73 S HA 0.749 5.219 4.470 -0.000 0.000 0.270 73 S C -0.165 174.620 174.600 0.309 0.000 1.145 73 S CA -0.124 58.196 58.200 0.200 0.000 0.825 73 S CB 2.039 65.315 63.200 0.127 0.000 1.107 73 S HN 0.432 nan 8.310 nan 0.000 0.461 74 G N 0.125 109.064 108.800 0.231 0.000 2.315 74 G HA2 0.527 4.487 3.960 -0.000 0.000 0.296 74 G HA3 0.527 4.487 3.960 -0.000 0.000 0.296 74 G C -0.410 174.372 174.900 -0.197 0.000 1.289 74 G CA -0.175 44.982 45.100 0.096 0.000 0.996 74 G HN 1.943 nan 8.290 nan 0.000 0.487 75 A N -0.082 122.321 122.820 -0.695 0.000 3.004 75 A HA 0.683 5.003 4.320 -0.000 0.000 0.286 75 A C -0.673 176.283 177.584 -1.047 0.000 1.632 75 A CA 0.032 51.670 52.037 -0.665 0.000 1.339 75 A CB -1.141 17.551 19.000 -0.513 0.000 1.136 75 A HN 1.118 nan 8.150 nan 0.000 0.577 76 F N 0.531 120.484 119.950 0.005 0.000 2.769 76 F HA 0.204 4.731 4.527 -0.000 0.000 0.358 76 F C 0.580 176.384 175.800 0.007 0.000 1.285 76 F CA -0.607 57.397 58.000 0.005 0.000 1.199 76 F CB 0.827 39.832 39.000 0.010 0.000 1.558 76 F HN 0.164 nan 8.300 nan 0.000 0.583 77 T N 1.445 116.045 114.554 0.075 0.000 2.831 77 T HA 0.365 4.715 4.350 -0.000 0.000 0.291 77 T C 1.138 175.881 174.700 0.071 0.000 0.981 77 T CA 1.569 63.700 62.100 0.052 0.000 1.174 77 T CB 0.393 69.270 68.868 0.014 0.000 0.929 77 T HN 1.025 nan 8.240 nan 0.000 0.532 78 G N 3.620 112.455 108.800 0.059 0.000 2.175 78 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 78 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 78 G C -0.122 174.807 174.900 0.048 0.000 0.982 78 G CA -0.273 44.852 45.100 0.043 0.000 0.641 78 G HN 0.656 nan 8.290 nan 0.000 0.527 79 D N 0.390 120.840 120.400 0.084 0.000 2.329 79 D HA 0.562 5.202 4.640 -0.000 0.000 0.246 79 D C 0.868 177.198 176.300 0.050 0.000 1.111 79 D CA -0.010 54.033 54.000 0.072 0.000 0.941 79 D CB 0.462 41.322 40.800 0.101 0.000 1.169 79 D HN 0.011 nan 8.370 nan 0.000 0.441 80 M N 1.005 120.623 119.600 0.031 0.000 2.129 80 M HA 0.163 4.643 4.480 -0.000 0.000 0.348 80 M C -0.202 176.125 176.300 0.046 0.000 1.116 80 M CA -0.388 54.924 55.300 0.020 0.000 1.022 80 M CB 0.981 33.575 32.600 -0.010 0.000 1.599 80 M HN 0.243 nan 8.290 nan 0.000 0.449 81 S N 5.102 120.836 115.700 0.057 0.000 2.437 81 S HA 0.473 4.943 4.470 -0.000 0.000 0.305 81 S C -2.035 172.590 174.600 0.042 0.000 1.109 81 S CA -1.444 56.805 58.200 0.081 0.000 1.099 81 S CB 1.487 64.744 63.200 0.094 0.000 1.004 81 S HN 0.379 nan 8.310 nan 0.000 0.475 82 P HA -0.050 nan 4.420 nan 0.000 0.215 82 P C 1.415 178.675 177.300 -0.068 0.000 1.153 82 P CA 1.640 64.684 63.100 -0.092 0.000 0.853 82 P CB 0.047 31.573 31.700 -0.290 0.000 0.788 83 A N -1.322 121.470 122.820 -0.046 0.000 1.933 83 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 83 A C 2.166 179.754 177.584 0.007 0.000 1.175 83 A CA 1.704 53.726 52.037 -0.026 0.000 0.628 83 A CB -1.340 17.658 19.000 -0.003 0.000 0.814 83 A HN 0.125 nan 8.150 nan 0.000 0.444 84 M N -0.956 118.671 119.600 0.045 0.000 2.156 84 M HA -0.013 4.467 4.480 -0.000 0.000 0.264 84 M C 2.081 178.488 176.300 0.177 0.000 1.067 84 M CA 1.101 56.458 55.300 0.095 0.000 1.131 84 M CB -0.376 32.294 32.600 0.116 0.000 1.368 84 M HN 0.370 nan 8.290 nan 0.000 0.416 85 L N 0.058 121.357 121.223 0.127 0.000 2.042 85 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 85 L C 2.328 179.283 176.870 0.141 0.000 1.076 85 L CA 1.421 56.346 54.840 0.141 0.000 0.749 85 L CB -0.512 41.565 42.059 0.030 0.000 0.893 85 L HN 0.251 nan 8.230 nan 0.000 0.432 86 K N -0.296 120.133 120.400 0.048 0.000 2.211 86 K HA -0.219 4.101 4.320 -0.000 0.000 0.204 86 K C 1.902 178.493 176.600 -0.015 0.000 1.047 86 K CA 1.073 57.364 56.287 0.006 0.000 0.935 86 K CB -0.042 32.437 32.500 -0.035 0.000 0.728 86 K HN 0.307 nan 8.250 nan 0.000 0.452 87 E N -0.627 119.542 120.200 -0.050 0.000 2.347 87 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 87 E C 0.403 176.771 176.600 -0.386 0.000 1.008 87 E CA 0.630 56.887 56.400 -0.239 0.000 0.852 87 E CB 0.201 29.681 29.700 -0.367 0.000 0.783 87 E HN 0.242 nan 8.360 nan 0.000 0.505 88 F N -1.313 118.619 119.950 -0.029 0.000 2.653 88 F HA 0.301 4.828 4.527 -0.000 0.000 0.304 88 F C 1.468 177.250 175.800 -0.030 0.000 1.092 88 F CA 0.365 58.349 58.000 -0.028 0.000 1.279 88 F CB 1.309 40.290 39.000 -0.033 0.000 1.044 88 F HN 0.044 nan 8.300 nan 0.000 0.564 89 G N 0.562 109.421 108.800 0.099 0.000 2.205 89 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.261 89 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.261 89 G C 0.637 175.568 174.900 0.051 0.000 0.980 89 G CA -0.098 45.034 45.100 0.054 0.000 0.632 89 G HN 0.643 nan 8.290 nan 0.000 0.533 90 A N -0.046 122.816 122.820 0.069 0.000 2.555 90 A HA 0.591 4.911 4.320 -0.000 0.000 0.233 90 A C 1.458 179.061 177.584 0.033 0.000 1.060 90 A CA 2.100 54.156 52.037 0.031 0.000 0.759 90 A CB 0.205 19.214 19.000 0.014 0.000 0.995 90 A HN 1.785 nan 8.150 nan 0.000 0.506 91 T N -2.243 112.350 114.554 0.065 0.000 3.177 91 T HA 0.195 4.545 4.350 -0.000 0.000 0.267 91 T C 0.150 174.891 174.700 0.068 0.000 0.858 91 T CA 0.132 62.277 62.100 0.075 0.000 0.846 91 T CB -0.217 68.738 68.868 0.144 0.000 1.256 91 T HN 0.719 nan 8.240 nan 0.000 0.601 92 H N 1.864 120.894 119.070 -0.067 0.000 2.638 92 H HA 0.477 5.033 4.556 -0.000 0.000 0.303 92 H C -0.914 174.369 175.328 -0.076 0.000 1.034 92 H CA -0.811 55.198 56.048 -0.065 0.000 1.225 92 H CB 1.119 30.856 29.762 -0.042 0.000 1.394 92 H HN 0.184 nan 8.280 nan 0.000 0.477 93 I N 5.482 126.023 120.570 -0.050 0.000 2.354 93 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 93 I C 0.635 176.722 176.117 -0.050 0.000 1.007 93 I CA -0.771 60.494 61.300 -0.058 0.000 1.167 93 I CB 0.831 38.777 38.000 -0.091 0.000 1.320 93 I HN 0.459 nan 8.210 nan 0.000 0.458 94 I N 7.372 127.927 120.570 -0.025 0.000 2.587 94 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 94 I C 0.448 176.563 176.117 -0.004 0.000 1.134 94 I CA 0.353 61.656 61.300 0.005 0.000 1.410 94 I CB 0.151 38.159 38.000 0.014 0.000 1.392 94 I HN 0.499 nan 8.210 nan 0.000 0.545 95 I N 2.151 122.728 120.570 0.013 0.000 2.730 95 I HA 0.770 4.940 4.170 -0.000 0.000 0.298 95 I C 0.727 176.864 176.117 0.034 0.000 1.089 95 I CA -0.776 60.523 61.300 -0.001 0.000 1.041 95 I CB 2.091 40.075 38.000 -0.027 0.000 1.235 95 I HN 0.729 nan 8.210 nan 0.000 0.423 96 G N 2.684 111.494 108.800 0.017 0.000 2.184 96 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 96 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 96 G C 0.450 175.376 174.900 0.045 0.000 0.975 96 G CA 0.547 45.663 45.100 0.026 0.000 0.642 96 G HN 1.106 nan 8.290 nan 0.000 0.536 97 H N 1.526 120.590 119.070 -0.010 0.000 3.092 97 H HA 0.141 4.697 4.556 -0.000 0.000 0.332 97 H C 2.172 177.490 175.328 -0.016 0.000 1.029 97 H CA 1.387 57.426 56.048 -0.014 0.000 1.376 97 H CB 0.805 30.567 29.762 0.001 0.000 1.329 97 H HN 0.474 nan 8.280 nan 0.000 0.598 98 S N 2.945 118.413 115.700 -0.386 0.000 2.420 98 S HA -0.193 4.277 4.470 -0.000 0.000 0.237 98 S C 1.449 176.021 174.600 -0.047 0.000 1.023 98 S CA 1.676 59.752 58.200 -0.206 0.000 0.991 98 S CB -0.094 62.920 63.200 -0.310 0.000 0.792 98 S HN 0.779 nan 8.310 nan 0.000 0.488 99 E N 0.600 120.937 120.200 0.229 0.000 2.112 99 E HA 0.025 4.375 4.350 -0.000 0.000 0.190 99 E C 2.521 179.270 176.600 0.248 0.000 0.979 99 E CA 0.586 57.115 56.400 0.214 0.000 0.814 99 E CB -0.004 29.945 29.700 0.414 0.000 0.762 99 E HN 0.419 nan 8.360 nan 0.000 0.460 100 R N 0.797 121.469 120.500 0.287 0.000 2.075 100 R HA 0.040 4.380 4.340 -0.000 0.000 0.226 100 R C 2.213 178.645 176.300 0.219 0.000 1.114 100 R CA 0.735 57.042 56.100 0.345 0.000 0.972 100 R CB -0.416 30.033 30.300 0.249 0.000 0.869 100 R HN 0.144 nan 8.270 nan 0.000 0.437 101 R N 0.686 121.252 120.500 0.109 0.000 2.083 101 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 101 R C 2.260 178.560 176.300 0.001 0.000 1.137 101 R CA 1.223 57.358 56.100 0.059 0.000 0.951 101 R CB -0.155 30.151 30.300 0.010 0.000 0.851 101 R HN 0.330 nan 8.270 nan 0.000 0.434 102 E N -0.167 119.965 120.200 -0.115 0.000 2.016 102 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 102 E C 1.888 178.362 176.600 -0.211 0.000 0.985 102 E CA 1.309 57.562 56.400 -0.245 0.000 0.802 102 E CB 0.013 29.406 29.700 -0.512 0.000 0.762 102 E HN 0.287 nan 8.360 nan 0.000 0.448 103 Y N -0.338 119.921 120.300 -0.069 0.000 2.243 103 Y HA -0.073 4.477 4.550 -0.000 0.000 0.293 103 Y C 2.221 177.940 175.900 -0.300 0.000 1.124 103 Y CA 1.022 58.993 58.100 -0.215 0.000 1.159 103 Y CB -0.331 37.923 38.460 -0.342 0.000 1.008 103 Y HN 0.209 nan 8.280 nan 0.000 0.527 104 H N -0.496 118.703 119.070 0.214 0.000 2.529 104 H HA 0.484 5.040 4.556 -0.000 0.000 0.277 104 H C 1.273 176.684 175.328 0.138 0.000 1.004 104 H CA 0.437 56.583 56.048 0.163 0.000 1.167 104 H CB -0.047 29.815 29.762 0.167 0.000 1.445 104 H HN 0.214 nan 8.280 nan 0.000 0.554 105 A N 1.653 124.571 122.820 0.163 0.000 2.745 105 A HA -0.245 4.075 4.320 -0.000 0.000 0.296 105 A C 0.287 177.980 177.584 0.182 0.000 1.500 105 A CA 0.631 52.743 52.037 0.125 0.000 0.766 105 A CB -1.985 17.068 19.000 0.088 0.000 1.030 105 A HN 0.533 nan 8.150 nan 0.000 0.489 106 E N 0.963 121.305 120.200 0.237 0.000 2.316 106 E HA 0.379 4.729 4.350 -0.000 0.000 0.275 106 E C 0.815 177.550 176.600 0.225 0.000 1.029 106 E CA 0.440 57.044 56.400 0.339 0.000 0.871 106 E CB 0.836 30.686 29.700 0.250 0.000 1.022 106 E HN 0.851 nan 8.360 nan 0.000 0.418 107 S N 2.074 117.936 115.700 0.270 0.000 2.713 107 S HA 0.166 4.636 4.470 -0.000 0.000 0.283 107 S C 0.565 175.254 174.600 0.148 0.000 1.161 107 S CA -0.797 57.501 58.200 0.164 0.000 0.999 107 S CB 1.367 64.646 63.200 0.132 0.000 1.039 107 S HN 0.344 nan 8.310 nan 0.000 0.548 108 D N 1.158 121.612 120.400 0.089 0.000 2.104 108 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 108 D C 1.980 178.328 176.300 0.080 0.000 0.994 108 D CA 1.599 55.635 54.000 0.061 0.000 0.830 108 D CB -0.183 40.637 40.800 0.033 0.000 0.959 108 D HN 0.765 nan 8.370 nan 0.000 0.452 109 E N 0.309 120.567 120.200 0.098 0.000 2.107 109 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 109 E C 2.137 178.851 176.600 0.189 0.000 0.982 109 E CA 0.303 56.766 56.400 0.106 0.000 0.809 109 E CB -0.746 29.001 29.700 0.077 0.000 0.756 109 E HN 0.267 nan 8.360 nan 0.000 0.459 110 F N 2.742 122.705 119.950 0.020 0.000 2.051 110 F HA -0.144 4.383 4.527 0.000 0.000 0.296 110 F C 2.299 178.125 175.800 0.042 0.000 1.122 110 F CA 0.717 58.731 58.000 0.023 0.000 1.201 110 F CB -0.690 38.324 39.000 0.023 0.000 0.978 110 F HN -0.204 nan 8.300 nan 0.000 0.472 111 V N 0.711 120.632 119.914 0.011 0.000 2.469 111 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 111 V C 2.750 178.866 176.094 0.038 0.000 1.064 111 V CA 1.719 63.970 62.300 -0.082 0.000 1.066 111 V CB -1.689 30.125 31.823 -0.015 0.000 0.667 111 V HN 0.469 nan 8.190 nan 0.000 0.461 112 A N -0.506 122.359 122.820 0.076 0.000 1.930 112 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 112 A C 2.309 179.983 177.584 0.150 0.000 1.175 112 A CA 1.690 53.783 52.037 0.093 0.000 0.627 112 A CB -0.355 18.667 19.000 0.036 0.000 0.815 112 A HN 0.532 nan 8.150 nan 0.000 0.443 113 K N -0.078 120.401 120.400 0.132 0.000 2.057 113 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 113 K C 2.041 178.724 176.600 0.138 0.000 1.050 113 K CA 1.485 57.853 56.287 0.135 0.000 0.935 113 K CB -0.140 32.452 32.500 0.153 0.000 0.715 113 K HN 0.409 nan 8.250 nan 0.000 0.439 114 K N 0.195 120.633 120.400 0.064 0.000 2.032 114 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 114 K C 1.996 178.658 176.600 0.104 0.000 1.048 114 K CA 1.472 57.782 56.287 0.039 0.000 0.927 114 K CB -0.302 32.118 32.500 -0.135 0.000 0.712 114 K HN 0.046 nan 8.250 nan 0.000 0.441 115 F N 1.809 121.756 119.950 -0.006 0.000 2.065 115 F HA -0.312 4.215 4.527 -0.000 0.000 0.298 115 F C 2.254 178.067 175.800 0.021 0.000 1.112 115 F CA 1.783 59.782 58.000 -0.003 0.000 1.212 115 F CB -0.488 38.510 39.000 -0.003 0.000 0.975 115 F HN 0.016 nan 8.300 nan 0.000 0.476 116 A N -0.434 122.601 122.820 0.358 0.000 1.902 116 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 116 A C 2.137 179.830 177.584 0.183 0.000 1.181 116 A CA 1.564 53.759 52.037 0.262 0.000 0.623 116 A CB -1.510 17.626 19.000 0.226 0.000 0.818 116 A HN 0.498 nan 8.150 nan 0.000 0.443 117 F N 0.495 120.448 119.950 0.006 0.000 2.146 117 F HA -0.064 4.463 4.527 0.000 0.000 0.298 117 F C 1.928 177.687 175.800 -0.067 0.000 1.096 117 F CA 1.107 59.090 58.000 -0.028 0.000 1.275 117 F CB -0.451 38.530 39.000 -0.032 0.000 1.008 117 F HN 0.129 nan 8.300 nan 0.000 0.480 118 L N 0.050 121.185 121.223 -0.148 0.000 2.012 118 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 118 L C 2.509 179.210 176.870 -0.282 0.000 1.073 118 L CA 1.706 56.375 54.840 -0.285 0.000 0.748 118 L CB -0.659 41.236 42.059 -0.273 0.000 0.891 118 L HN 0.061 nan 8.230 nan 0.000 0.431 119 K N -0.274 119.981 120.400 -0.240 0.000 2.147 119 K HA -0.230 4.090 4.320 -0.000 0.000 0.205 119 K C 1.952 178.476 176.600 -0.128 0.000 1.049 119 K CA 1.278 57.454 56.287 -0.185 0.000 0.936 119 K CB -0.101 32.325 32.500 -0.122 0.000 0.722 119 K HN 0.316 nan 8.250 nan 0.000 0.446 120 E N 0.701 120.834 120.200 -0.112 0.000 2.268 120 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 120 E C 1.106 177.606 176.600 -0.167 0.000 0.995 120 E CA 0.575 56.925 56.400 -0.083 0.000 0.836 120 E CB 0.228 29.932 29.700 0.006 0.000 0.763 120 E HN 0.228 nan 8.360 nan 0.000 0.491 121 N N -0.697 117.835 118.700 -0.280 0.000 2.230 121 N HA 0.031 4.771 4.740 -0.000 0.000 0.202 121 N C 0.478 175.873 175.510 -0.192 0.000 1.119 121 N CA 0.724 53.602 53.050 -0.287 0.000 0.851 121 N CB 1.391 39.600 38.487 -0.463 0.000 0.990 121 N HN 0.237 nan 8.380 nan 0.000 0.497 122 G N 0.755 109.461 108.800 -0.158 0.000 2.143 122 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.248 122 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.248 122 G C -0.053 174.767 174.900 -0.134 0.000 0.991 122 G CA 0.026 45.053 45.100 -0.122 0.000 0.689 122 G HN 0.141 nan 8.290 nan 0.000 0.522 123 L N 0.058 121.174 121.223 -0.177 0.000 2.365 123 L HA 0.691 5.031 4.340 -0.000 0.000 0.267 123 L C 0.730 177.456 176.870 -0.239 0.000 1.033 123 L CA -0.128 54.601 54.840 -0.184 0.000 0.802 123 L CB 1.051 42.996 42.059 -0.191 0.000 1.267 123 L HN 0.068 nan 8.230 nan 0.000 0.457 124 T N 3.127 117.510 114.554 -0.286 0.000 2.770 124 T HA 0.389 4.739 4.350 -0.000 0.000 0.297 124 T C -2.435 172.037 174.700 -0.379 0.000 0.997 124 T CA -1.116 60.752 62.100 -0.387 0.000 0.949 124 T CB 1.344 69.840 68.868 -0.620 0.000 0.941 124 T HN 0.324 nan 8.240 nan 0.000 0.457 125 P HA 0.324 nan 4.420 nan 0.000 0.278 125 P C -0.752 176.433 177.300 -0.193 0.000 1.238 125 P CA -0.490 62.394 63.100 -0.361 0.000 0.794 125 P CB 1.044 32.314 31.700 -0.716 0.000 0.955 126 V N 4.014 123.880 119.914 -0.080 0.000 2.315 126 V HA 0.092 4.212 4.120 -0.000 0.000 0.265 126 V C 0.246 176.374 176.094 0.057 0.000 1.019 126 V CA -0.715 61.593 62.300 0.013 0.000 0.824 126 V CB 0.703 32.549 31.823 0.038 0.000 1.072 126 V HN 0.398 nan 8.190 nan 0.000 0.448 127 L N 4.822 126.116 121.223 0.118 0.000 2.500 127 L HA 0.324 4.664 4.340 -0.000 0.000 0.272 127 L C 0.094 177.015 176.870 0.085 0.000 1.149 127 L CA 0.649 55.580 54.840 0.153 0.000 0.897 127 L CB 0.124 42.352 42.059 0.282 0.000 1.178 127 L HN 0.600 nan 8.230 nan 0.000 0.473 128 C N 6.929 126.256 119.300 0.045 0.000 2.330 128 C HA 0.652 5.112 4.460 -0.000 0.000 0.344 128 C C 0.457 175.429 174.990 -0.031 0.000 1.273 128 C CA -0.990 58.018 59.018 -0.016 0.000 1.879 128 C CB -0.413 27.281 27.740 -0.078 0.000 2.376 128 C HN 0.833 nan 8.230 nan 0.000 0.534 129 I N 0.709 121.258 120.570 -0.035 0.000 3.108 129 I HA 1.041 5.211 4.170 -0.000 0.000 0.312 129 I C -0.092 175.994 176.117 -0.052 0.000 1.095 129 I CA -0.572 60.723 61.300 -0.009 0.000 1.000 129 I CB 2.292 40.321 38.000 0.049 0.000 1.229 129 I HN 0.801 nan 8.210 nan 0.000 0.454 130 G N 2.180 110.983 108.800 0.005 0.000 2.368 130 G HA2 0.266 4.226 3.960 -0.000 0.000 0.301 130 G HA3 0.266 4.226 3.960 -0.000 0.000 0.301 130 G C -1.819 173.115 174.900 0.056 0.000 1.640 130 G CA -0.669 44.411 45.100 -0.035 0.000 0.941 130 G HN 1.022 nan 8.290 nan 0.000 0.695 131 E N 0.857 121.170 120.200 0.188 0.000 2.222 131 E HA 0.710 5.060 4.350 -0.000 0.000 0.272 131 E C 0.257 176.988 176.600 0.218 0.000 0.982 131 E CA -0.285 56.229 56.400 0.189 0.000 0.842 131 E CB 1.835 31.662 29.700 0.212 0.000 1.144 131 E HN 0.586 nan 8.360 nan 0.000 0.397 132 S N 0.623 116.407 115.700 0.140 0.000 2.626 132 S HA -0.030 4.440 4.470 -0.000 0.000 0.257 132 S C 0.810 175.532 174.600 0.204 0.000 1.288 132 S CA 0.412 58.689 58.200 0.129 0.000 0.980 132 S CB 0.699 63.936 63.200 0.062 0.000 0.975 132 S HN 0.638 nan 8.310 nan 0.000 0.577 133 D N 0.518 121.023 120.400 0.175 0.000 2.117 133 D HA 0.030 4.670 4.640 -0.000 0.000 0.198 133 D C 1.871 178.221 176.300 0.084 0.000 0.982 133 D CA 1.740 55.853 54.000 0.189 0.000 0.828 133 D CB -0.441 40.443 40.800 0.140 0.000 0.967 133 D HN 0.524 nan 8.370 nan 0.000 0.464 134 A N -0.192 122.661 122.820 0.055 0.000 2.016 134 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 134 A C 2.067 179.655 177.584 0.006 0.000 1.162 134 A CA 0.889 52.939 52.037 0.021 0.000 0.662 134 A CB -0.417 18.594 19.000 0.019 0.000 0.812 134 A HN 0.296 nan 8.150 nan 0.000 0.450 135 Q N -0.719 119.093 119.800 0.019 0.000 2.297 135 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 135 Q C 1.803 177.786 176.000 -0.029 0.000 0.962 135 Q CA 1.293 57.100 55.803 0.006 0.000 0.879 135 Q CB -0.196 28.559 28.738 0.029 0.000 0.947 135 Q HN 0.764 nan 8.270 nan 0.000 0.462 136 N N 0.418 119.083 118.700 -0.058 0.000 2.251 136 N HA -0.134 4.605 4.740 -0.000 0.000 0.181 136 N C 1.558 176.952 175.510 -0.194 0.000 1.019 136 N CA 0.793 53.719 53.050 -0.208 0.000 0.862 136 N CB 0.283 38.502 38.487 -0.447 0.000 0.992 136 N HN 0.027 nan 8.380 nan 0.000 0.429 137 E N 0.424 120.553 120.200 -0.118 0.000 2.077 137 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 137 E C 1.589 178.146 176.600 -0.072 0.000 0.989 137 E CA 1.071 57.419 56.400 -0.088 0.000 0.800 137 E CB -0.584 29.091 29.700 -0.042 0.000 0.746 137 E HN 0.494 nan 8.360 nan 0.000 0.452 138 A N 0.190 122.977 122.820 -0.055 0.000 2.239 138 A HA 0.181 4.501 4.320 -0.000 0.000 0.209 138 A C 1.555 179.108 177.584 -0.051 0.000 1.171 138 A CA 1.028 53.040 52.037 -0.042 0.000 0.768 138 A CB -0.583 18.401 19.000 -0.027 0.000 0.790 138 A HN 0.263 nan 8.150 nan 0.000 0.478 139 G N -0.318 108.436 108.800 -0.076 0.000 2.273 139 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 139 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 139 G C 0.139 175.006 174.900 -0.055 0.000 1.047 139 G CA 0.570 45.625 45.100 -0.076 0.000 0.869 139 G HN 0.689 nan 8.290 nan 0.000 0.502 140 E N -0.778 119.394 120.200 -0.047 0.000 2.501 140 E HA 0.112 4.462 4.350 -0.000 0.000 0.200 140 E C 2.049 178.640 176.600 -0.015 0.000 1.016 140 E CA 0.353 56.737 56.400 -0.027 0.000 0.921 140 E CB 0.158 29.849 29.700 -0.015 0.000 1.034 140 E HN 0.385 nan 8.360 nan 0.000 0.468 141 T N 1.555 116.096 114.554 -0.021 0.000 2.649 141 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 141 T C 1.678 176.385 174.700 0.011 0.000 1.036 141 T CA 1.290 63.401 62.100 0.018 0.000 1.157 141 T CB -0.038 68.832 68.868 0.003 0.000 0.861 141 T HN 0.169 nan 8.240 nan 0.000 0.445 142 M N 0.280 119.865 119.600 -0.026 0.000 2.447 142 M HA 0.243 4.723 4.480 -0.000 0.000 0.264 142 M C 2.686 178.948 176.300 -0.063 0.000 1.095 142 M CA 0.538 55.807 55.300 -0.052 0.000 1.125 142 M CB -1.310 31.260 32.600 -0.050 0.000 1.389 142 M HN 0.316 nan 8.290 nan 0.000 0.459 143 A N 0.195 122.993 122.820 -0.037 0.000 1.858 143 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 143 A C 2.372 179.933 177.584 -0.038 0.000 1.190 143 A CA 1.783 53.800 52.037 -0.034 0.000 0.617 143 A CB -0.968 18.021 19.000 -0.018 0.000 0.827 143 A HN 0.244 nan 8.150 nan 0.000 0.443 144 V N -0.502 119.403 119.914 -0.015 0.000 2.255 144 V HA -0.357 3.763 4.120 -0.000 0.000 0.247 144 V C 2.691 178.776 176.094 -0.015 0.000 1.051 144 V CA 2.220 64.520 62.300 -0.000 0.000 1.018 144 V CB -1.185 30.658 31.823 0.034 0.000 0.641 144 V HN 0.715 nan 8.190 nan 0.000 0.445 145 C N 0.190 119.482 119.300 -0.013 0.000 2.422 145 C HA -0.015 4.445 4.460 -0.000 0.000 0.279 145 C C 3.051 177.949 174.990 -0.153 0.000 1.305 145 C CA 0.534 59.531 59.018 -0.035 0.000 1.757 145 C CB -1.439 26.290 27.740 -0.019 0.000 1.962 145 C HN 0.639 nan 8.230 nan 0.000 0.499 146 A N 0.447 123.124 122.820 -0.238 0.000 1.898 146 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 146 A C 2.316 179.764 177.584 -0.227 0.000 1.181 146 A CA 1.477 53.234 52.037 -0.467 0.000 0.620 146 A CB -0.589 18.160 19.000 -0.418 0.000 0.819 146 A HN 0.627 nan 8.150 nan 0.000 0.442 147 R N -0.276 120.157 120.500 -0.111 0.000 2.070 147 R HA -0.191 4.149 4.340 -0.000 0.000 0.232 147 R C 2.354 178.629 176.300 -0.040 0.000 1.138 147 R CA 2.021 58.092 56.100 -0.049 0.000 0.936 147 R CB -0.422 29.863 30.300 -0.026 0.000 0.839 147 R HN 0.677 nan 8.270 nan 0.000 0.429 148 Q N 0.000 119.778 119.800 -0.038 0.000 2.234 148 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 148 Q C 1.973 177.946 176.000 -0.046 0.000 0.980 148 Q CA 1.144 56.930 55.803 -0.028 0.000 0.869 148 Q CB -0.029 28.701 28.738 -0.013 0.000 0.912 148 Q HN 0.237 nan 8.270 nan 0.000 0.436 149 L N 0.518 121.703 121.223 -0.064 0.000 2.162 149 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 149 L C 1.345 178.188 176.870 -0.047 0.000 1.086 149 L CA 1.556 56.357 54.840 -0.065 0.000 0.778 149 L CB -0.078 41.947 42.059 -0.057 0.000 0.928 149 L HN 0.042 nan 8.230 nan 0.000 0.446 150 D N -0.420 119.975 120.400 -0.007 0.000 2.264 150 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 150 D C 2.145 178.434 176.300 -0.018 0.000 0.966 150 D CA 1.061 55.075 54.000 0.025 0.000 0.864 150 D CB 0.123 40.961 40.800 0.063 0.000 0.933 150 D HN 0.362 nan 8.370 nan 0.000 0.499 151 A N 0.209 123.008 122.820 -0.035 0.000 2.070 151 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 151 A C 2.314 179.858 177.584 -0.067 0.000 1.159 151 A CA 1.005 53.022 52.037 -0.033 0.000 0.656 151 A CB -0.125 18.863 19.000 -0.020 0.000 0.800 151 A HN 0.166 nan 8.150 nan 0.000 0.453 152 V N -0.518 119.315 119.914 -0.135 0.000 2.521 152 V HA -0.046 4.074 4.120 -0.000 0.000 0.239 152 V C 2.294 178.293 176.094 -0.159 0.000 1.053 152 V CA 1.072 63.233 62.300 -0.232 0.000 1.073 152 V CB -0.528 30.958 31.823 -0.561 0.000 0.746 152 V HN 0.515 nan 8.190 nan 0.000 0.476 153 I N 1.031 121.524 120.570 -0.127 0.000 2.163 153 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 153 I C 1.704 177.798 176.117 -0.038 0.000 1.085 153 I CA 2.018 63.276 61.300 -0.068 0.000 1.347 153 I CB -0.606 37.379 38.000 -0.025 0.000 1.044 153 I HN 0.397 nan 8.210 nan 0.000 0.408 154 N N -0.335 118.351 118.700 -0.023 0.000 2.567 154 N HA -0.040 4.700 4.740 -0.000 0.000 0.195 154 N C 0.899 176.403 175.510 -0.010 0.000 1.242 154 N CA 0.346 53.390 53.050 -0.011 0.000 0.884 154 N CB 0.246 38.733 38.487 0.001 0.000 1.007 154 N HN 0.366 nan 8.380 nan 0.000 0.450 155 T N -0.655 113.889 114.554 -0.017 0.000 3.358 155 T HA 0.041 4.391 4.350 -0.000 0.000 0.263 155 T C 1.447 176.147 174.700 0.001 0.000 0.998 155 T CA 0.054 62.151 62.100 -0.004 0.000 1.130 155 T CB 0.344 69.211 68.868 -0.000 0.000 1.165 155 T HN 0.044 nan 8.240 nan 0.000 0.426 156 Q N 0.702 120.497 119.800 -0.008 0.000 2.354 156 Q HA 0.418 4.758 4.340 -0.000 0.000 0.203 156 Q C 0.805 176.808 176.000 0.006 0.000 0.933 156 Q CA 0.441 56.251 55.803 0.011 0.000 0.901 156 Q CB 0.514 29.266 28.738 0.023 0.000 1.007 156 Q HN 0.560 nan 8.270 nan 0.000 0.495 157 G N 0.226 109.016 108.800 -0.015 0.000 2.785 157 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 157 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 157 G C 0.511 175.402 174.900 -0.015 0.000 1.155 157 G CA -0.467 44.626 45.100 -0.012 0.000 0.760 157 G HN 0.070 nan 8.290 nan 0.000 0.624 158 V N 0.667 120.570 119.914 -0.018 0.000 2.257 158 V HA -0.342 3.778 4.120 -0.000 0.000 0.257 158 V C 2.745 178.844 176.094 0.008 0.000 1.077 158 V CA 2.919 65.211 62.300 -0.014 0.000 1.063 158 V CB -0.863 30.950 31.823 -0.015 0.000 0.664 158 V HN 0.873 nan 8.190 nan 0.000 0.450 159 E N 1.368 121.577 120.200 0.016 0.000 2.108 159 E HA -0.330 4.020 4.350 -0.000 0.000 0.203 159 E C 2.426 179.061 176.600 0.058 0.000 1.022 159 E CA 1.925 58.344 56.400 0.032 0.000 0.823 159 E CB -0.970 28.747 29.700 0.029 0.000 0.744 159 E HN 0.707 nan 8.360 nan 0.000 0.456 160 A N 1.532 124.392 122.820 0.066 0.000 2.023 160 A HA -0.209 4.111 4.320 -0.000 0.000 0.223 160 A C 2.307 180.034 177.584 0.239 0.000 1.180 160 A CA 1.578 53.700 52.037 0.142 0.000 0.659 160 A CB -0.935 18.133 19.000 0.113 0.000 0.817 160 A HN 0.262 nan 8.150 nan 0.000 0.466 161 L N 0.537 121.847 121.223 0.145 0.000 2.610 161 L HA -0.030 4.310 4.340 -0.000 0.000 0.232 161 L C 0.639 177.606 176.870 0.161 0.000 1.149 161 L CA -0.013 54.951 54.840 0.206 0.000 0.872 161 L CB -0.727 41.390 42.059 0.097 0.000 0.992 161 L HN 0.586 nan 8.230 nan 0.000 0.447 162 E N 1.304 121.575 120.200 0.119 0.000 2.491 162 E HA 0.107 4.457 4.350 -0.000 0.000 0.250 162 E C 0.818 177.452 176.600 0.056 0.000 1.061 162 E CA 0.408 56.852 56.400 0.073 0.000 0.942 162 E CB 0.006 29.740 29.700 0.056 0.000 0.957 162 E HN 0.278 nan 8.360 nan 0.000 0.480 163 G N 2.255 111.080 108.800 0.042 0.000 2.272 163 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.280 163 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.280 163 G C 0.021 174.906 174.900 -0.025 0.000 1.067 163 G CA 0.083 45.187 45.100 0.007 0.000 0.902 163 G HN 0.973 nan 8.290 nan 0.000 0.500 164 A N -0.908 121.926 122.820 0.024 0.000 2.479 164 A HA 0.939 5.259 4.320 -0.000 0.000 0.296 164 A C -0.295 177.320 177.584 0.052 0.000 1.121 164 A CA -0.822 51.219 52.037 0.007 0.000 0.743 164 A CB 1.520 20.622 19.000 0.169 0.000 1.323 164 A HN 0.758 nan 8.150 nan 0.000 0.415 165 I N 0.503 121.099 120.570 0.044 0.000 2.603 165 I HA 0.485 4.655 4.170 -0.000 0.000 0.300 165 I C -0.870 175.317 176.117 0.115 0.000 1.017 165 I CA -0.461 60.889 61.300 0.084 0.000 1.098 165 I CB 1.941 39.987 38.000 0.077 0.000 1.279 165 I HN 0.480 nan 8.210 nan 0.000 0.437 166 I N 4.184 124.825 120.570 0.118 0.000 2.569 166 I HA 0.666 4.836 4.170 -0.000 0.000 0.296 166 I C -0.368 175.806 176.117 0.095 0.000 1.028 166 I CA -0.585 60.779 61.300 0.106 0.000 1.082 166 I CB 2.071 40.123 38.000 0.086 0.000 1.264 166 I HN 0.583 nan 8.210 nan 0.000 0.429 167 A N 5.136 128.000 122.820 0.073 0.000 2.353 167 A HA 0.492 4.812 4.320 -0.000 0.000 0.299 167 A C -1.491 176.103 177.584 0.017 0.000 1.089 167 A CA -0.395 51.678 52.037 0.060 0.000 0.736 167 A CB 0.741 19.767 19.000 0.044 0.000 1.195 167 A HN 0.616 nan 8.150 nan 0.000 0.447 168 Y N 2.173 122.427 120.300 -0.077 0.000 2.383 168 Y HA 0.437 4.987 4.550 -0.000 0.000 0.344 168 Y C -0.023 175.813 175.900 -0.107 0.000 0.986 168 Y CA -0.265 57.784 58.100 -0.085 0.000 1.175 168 Y CB 0.726 39.114 38.460 -0.121 0.000 1.152 168 Y HN 0.671 nan 8.280 nan 0.000 0.511 169 E N 9.046 128.715 120.200 -0.884 0.000 2.055 169 E HA 0.206 4.556 4.350 -0.000 0.000 0.274 169 E C -2.483 173.536 176.600 -0.968 0.000 0.949 169 E CA -2.245 53.663 56.400 -0.820 0.000 0.775 169 E CB 0.885 30.264 29.700 -0.535 0.000 1.097 169 E HN 0.473 nan 8.360 nan 0.000 0.404 170 P HA 0.093 nan 4.420 nan 0.000 0.244 170 P C 0.385 177.217 177.300 -0.780 0.000 1.769 170 P CA 0.051 62.694 63.100 -0.762 0.000 1.102 170 P CB -0.069 31.221 31.700 -0.682 0.000 1.937 171 I N 1.526 121.838 120.570 -0.429 0.000 2.335 171 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 171 I C 2.421 178.436 176.117 -0.170 0.000 1.129 171 I CA 1.273 62.415 61.300 -0.262 0.000 1.402 171 I CB -0.824 37.098 38.000 -0.131 0.000 1.069 171 I HN 0.322 nan 8.210 nan 0.000 0.424 172 W N 2.313 123.598 121.300 -0.026 0.000 2.321 172 W HA -0.055 4.605 4.660 -0.000 0.000 0.306 172 W C 1.489 178.016 176.519 0.013 0.000 1.217 172 W CA 0.542 57.889 57.345 0.004 0.000 1.257 172 W CB -1.416 28.063 29.460 0.032 0.000 1.145 172 W HN 0.097 nan 8.180 nan 0.000 0.509 173 A N 1.374 123.862 122.820 -0.554 0.000 2.296 173 A HA 0.482 4.802 4.320 -0.000 0.000 0.276 173 A C 0.401 177.845 177.584 -0.234 0.000 1.356 173 A CA 0.582 52.374 52.037 -0.409 0.000 0.825 173 A CB -0.081 18.425 19.000 -0.824 0.000 1.308 173 A HN 0.438 nan 8.150 nan 0.000 0.515 174 I N -2.117 118.357 120.570 -0.160 0.000 5.918 174 I HA -0.118 4.052 4.170 -0.000 0.000 0.126 174 I C 0.975 177.069 176.117 -0.038 0.000 1.819 174 I CA 0.430 61.668 61.300 -0.103 0.000 2.037 174 I CB -1.629 36.303 38.000 -0.114 0.000 3.410 174 I HN 1.816 nan 8.210 nan 0.000 0.169 175 G N 3.613 112.400 108.800 -0.021 0.000 2.343 175 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.264 175 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.264 175 G C 0.812 175.723 174.900 0.017 0.000 0.989 175 G CA 1.459 46.559 45.100 0.001 0.000 0.627 175 G HN 1.312 nan 8.290 nan 0.000 0.549 176 T N -1.195 113.373 114.554 0.025 0.000 3.565 176 T HA 0.431 4.781 4.350 -0.000 0.000 0.248 176 T C 2.271 177.009 174.700 0.064 0.000 1.033 176 T CA 1.285 63.414 62.100 0.047 0.000 0.952 176 T CB -0.450 68.456 68.868 0.064 0.000 1.072 176 T HN 2.226 nan 8.240 nan 0.000 0.609 177 G N 1.186 110.017 108.800 0.052 0.000 2.322 177 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 177 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 177 G C 0.235 175.186 174.900 0.086 0.000 0.992 177 G CA 0.385 45.520 45.100 0.059 0.000 0.624 177 G HN 0.638 nan 8.290 nan 0.000 0.543 178 K N 0.987 121.457 120.400 0.117 0.000 2.185 178 K HA 0.797 5.117 4.320 -0.000 0.000 0.271 178 K C 0.313 177.008 176.600 0.158 0.000 1.013 178 K CA 0.349 56.755 56.287 0.199 0.000 0.943 178 K CB 1.487 34.193 32.500 0.342 0.000 0.998 178 K HN 0.939 nan 8.250 nan 0.000 0.468 179 A N 0.800 123.762 122.820 0.236 0.000 2.475 179 A HA 0.757 5.077 4.320 -0.000 0.000 0.301 179 A C -1.116 176.651 177.584 0.305 0.000 1.059 179 A CA -0.686 51.450 52.037 0.166 0.000 0.710 179 A CB 1.581 20.659 19.000 0.131 0.000 1.288 179 A HN 0.629 nan 8.150 nan 0.000 0.408 180 A N 0.910 123.849 122.820 0.198 0.000 2.312 180 A HA 0.850 5.170 4.320 -0.000 0.000 0.328 180 A C 0.461 178.208 177.584 0.272 0.000 1.158 180 A CA 0.222 52.476 52.037 0.361 0.000 0.821 180 A CB 0.532 19.708 19.000 0.294 0.000 1.170 180 A HN 1.812 nan 8.150 nan 0.000 0.490 181 T N -1.909 112.771 114.554 0.209 0.000 2.938 181 T HA 0.610 4.960 4.350 -0.000 0.000 0.285 181 T C 1.082 175.738 174.700 -0.074 0.000 1.028 181 T CA 0.022 62.153 62.100 0.052 0.000 1.005 181 T CB 1.401 70.272 68.868 0.006 0.000 1.157 181 T HN 1.279 nan 8.240 nan 0.000 0.550 182 A N 0.131 122.689 122.820 -0.436 0.000 2.070 182 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 182 A C 2.150 179.579 177.584 -0.259 0.000 1.159 182 A CA 1.008 52.666 52.037 -0.631 0.000 0.656 182 A CB -0.767 17.705 19.000 -0.879 0.000 0.800 182 A HN 0.840 nan 8.150 nan 0.000 0.453 183 E N 0.499 120.605 120.200 -0.157 0.000 2.076 183 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 183 E C 1.322 177.908 176.600 -0.022 0.000 0.979 183 E CA 1.114 57.466 56.400 -0.080 0.000 0.807 183 E CB -0.437 29.228 29.700 -0.059 0.000 0.761 183 E HN 0.548 nan 8.360 nan 0.000 0.454 184 D N 1.273 121.691 120.400 0.031 0.000 2.087 184 D HA -0.132 4.508 4.640 -0.000 0.000 0.192 184 D C 1.929 178.301 176.300 0.119 0.000 0.993 184 D CA 1.792 55.859 54.000 0.112 0.000 0.828 184 D CB -0.453 40.496 40.800 0.250 0.000 0.968 184 D HN 0.136 nan 8.370 nan 0.000 0.448 185 A N 0.759 123.638 122.820 0.098 0.000 1.884 185 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 185 A C 2.186 179.774 177.584 0.007 0.000 1.197 185 A CA 2.701 54.770 52.037 0.054 0.000 0.637 185 A CB -0.946 17.863 19.000 -0.319 0.000 0.827 185 A HN 0.263 nan 8.150 nan 0.000 0.450 186 Q N -0.128 119.626 119.800 -0.076 0.000 2.124 186 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 186 Q C 2.150 178.157 176.000 0.013 0.000 0.977 186 Q CA 2.057 57.823 55.803 -0.061 0.000 0.850 186 Q CB -0.363 28.331 28.738 -0.074 0.000 0.901 186 Q HN 0.663 nan 8.270 nan 0.000 0.429 187 R N 0.069 120.576 120.500 0.012 0.000 2.088 187 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 187 R C 2.224 178.534 176.300 0.016 0.000 1.136 187 R CA 2.136 58.243 56.100 0.012 0.000 0.926 187 R CB -0.648 29.657 30.300 0.009 0.000 0.837 187 R HN 0.459 nan 8.270 nan 0.000 0.429 188 I N 0.073 120.647 120.570 0.007 0.000 2.151 188 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 188 I C 2.422 178.514 176.117 -0.041 0.000 1.080 188 I CA 1.659 62.909 61.300 -0.084 0.000 1.339 188 I CB -0.713 37.133 38.000 -0.256 0.000 1.039 188 I HN 0.402 nan 8.210 nan 0.000 0.409 189 H N 0.348 119.363 119.070 -0.091 0.000 2.489 189 H HA -0.062 4.494 4.556 -0.000 0.000 0.293 189 H C 2.303 177.634 175.328 0.005 0.000 1.066 189 H CA 0.976 57.016 56.048 -0.015 0.000 1.305 189 H CB 0.220 30.020 29.762 0.063 0.000 1.386 189 H HN 0.418 nan 8.280 nan 0.000 0.551 190 A N 0.983 123.877 122.820 0.123 0.000 1.930 190 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 190 A C 2.313 179.928 177.584 0.052 0.000 1.176 190 A CA 0.673 52.755 52.037 0.076 0.000 0.632 190 A CB -0.110 18.920 19.000 0.049 0.000 0.819 190 A HN 0.371 nan 8.150 nan 0.000 0.445 191 Q N -0.232 119.585 119.800 0.029 0.000 2.050 191 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 191 Q C 2.114 178.136 176.000 0.037 0.000 0.980 191 Q CA 1.520 57.335 55.803 0.020 0.000 0.840 191 Q CB -0.405 28.326 28.738 -0.012 0.000 0.898 191 Q HN 0.728 nan 8.270 nan 0.000 0.424 192 I N 0.654 121.227 120.570 0.005 0.000 2.142 192 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 192 I C 2.789 178.953 176.117 0.078 0.000 1.078 192 I CA 1.239 62.547 61.300 0.014 0.000 1.343 192 I CB -0.336 37.634 38.000 -0.049 0.000 1.046 192 I HN 0.129 nan 8.210 nan 0.000 0.405 193 R N 0.967 121.508 120.500 0.069 0.000 2.083 193 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 193 R C 2.385 178.728 176.300 0.071 0.000 1.137 193 R CA 1.764 57.910 56.100 0.076 0.000 0.951 193 R CB -0.343 30.006 30.300 0.082 0.000 0.851 193 R HN 0.407 nan 8.270 nan 0.000 0.434 194 A N 0.347 123.208 122.820 0.069 0.000 1.940 194 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 194 A C 2.109 179.728 177.584 0.058 0.000 1.176 194 A CA 1.741 53.810 52.037 0.054 0.000 0.631 194 A CB -1.018 18.012 19.000 0.050 0.000 0.814 194 A HN 0.591 nan 8.150 nan 0.000 0.446 195 H N -0.171 118.899 119.070 -0.001 0.000 2.421 195 H HA -0.043 4.513 4.556 -0.000 0.000 0.298 195 H C 1.791 177.116 175.328 -0.005 0.000 1.087 195 H CA 1.813 57.858 56.048 -0.005 0.000 1.330 195 H CB -0.014 29.742 29.762 -0.010 0.000 1.388 195 H HN 0.519 nan 8.280 nan 0.000 0.526 196 I N 0.278 120.868 120.570 0.034 0.000 2.480 196 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 196 I C 2.843 178.937 176.117 -0.037 0.000 1.124 196 I CA 0.714 62.011 61.300 -0.006 0.000 1.444 196 I CB -0.342 37.690 38.000 0.054 0.000 1.098 196 I HN 0.162 nan 8.210 nan 0.000 0.428 197 A N 0.321 123.133 122.820 -0.013 0.000 2.125 197 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 197 A C 2.257 179.819 177.584 -0.036 0.000 1.156 197 A CA 1.469 53.498 52.037 -0.013 0.000 0.671 197 A CB -0.603 18.401 19.000 0.005 0.000 0.794 197 A HN 0.497 nan 8.150 nan 0.000 0.459 198 E N -0.192 119.963 120.200 -0.075 0.000 2.158 198 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 198 E C 1.463 178.010 176.600 -0.089 0.000 0.982 198 E CA 0.958 57.303 56.400 -0.091 0.000 0.823 198 E CB 0.068 29.678 29.700 -0.151 0.000 0.766 198 E HN 0.491 nan 8.360 nan 0.000 0.468 199 K N -0.327 120.012 120.400 -0.101 0.000 2.202 199 K HA 0.102 4.422 4.320 -0.000 0.000 0.201 199 K C 0.798 177.373 176.600 -0.042 0.000 1.051 199 K CA 0.297 56.539 56.287 -0.074 0.000 0.977 199 K CB 0.946 33.396 32.500 -0.084 0.000 0.792 199 K HN -0.067 nan 8.250 nan 0.000 0.469 200 S N 0.221 115.901 115.700 -0.034 0.000 2.592 200 S HA 0.254 4.724 4.470 -0.000 0.000 0.275 200 S C -0.353 174.244 174.600 -0.006 0.000 1.169 200 S CA -0.573 57.618 58.200 -0.014 0.000 0.958 200 S CB 1.876 65.072 63.200 -0.006 0.000 1.095 200 S HN 0.113 nan 8.310 nan 0.000 0.471 201 E N 2.688 122.888 120.200 -0.001 0.000 2.250 201 E HA 0.188 4.538 4.350 -0.000 0.000 0.192 201 E C 2.061 178.670 176.600 0.015 0.000 0.986 201 E CA 0.936 57.340 56.400 0.007 0.000 0.849 201 E CB 0.008 29.711 29.700 0.006 0.000 0.797 201 E HN 0.750 nan 8.360 nan 0.000 0.482 202 A N 0.541 123.369 122.820 0.014 0.000 1.858 202 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 202 A C 2.373 179.972 177.584 0.025 0.000 1.190 202 A CA 1.197 53.245 52.037 0.018 0.000 0.617 202 A CB -0.768 18.241 19.000 0.015 0.000 0.827 202 A HN 0.124 nan 8.150 nan 0.000 0.443 203 V N 0.035 119.963 119.914 0.023 0.000 2.233 203 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 203 V C 3.108 179.225 176.094 0.039 0.000 1.050 203 V CA 2.214 64.533 62.300 0.031 0.000 1.010 203 V CB -1.416 30.423 31.823 0.027 0.000 0.637 203 V HN 0.640 nan 8.190 nan 0.000 0.444 204 A N 1.095 123.935 122.820 0.033 0.000 1.903 204 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 204 A C 2.234 179.848 177.584 0.050 0.000 1.191 204 A CA 2.649 54.711 52.037 0.042 0.000 0.638 204 A CB -0.628 18.391 19.000 0.033 0.000 0.823 204 A HN 0.771 nan 8.150 nan 0.000 0.451 205 K N -0.711 119.714 120.400 0.042 0.000 2.283 205 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 205 K C 1.277 177.909 176.600 0.053 0.000 1.048 205 K CA 1.664 57.979 56.287 0.046 0.000 0.948 205 K CB -0.406 32.115 32.500 0.036 0.000 0.742 205 K HN 0.598 nan 8.250 nan 0.000 0.458 206 N N 0.721 119.452 118.700 0.052 0.000 2.409 206 N HA -0.007 4.733 4.740 -0.000 0.000 0.174 206 N C -0.124 175.427 175.510 0.069 0.000 1.037 206 N CA -0.074 53.010 53.050 0.057 0.000 0.898 206 N CB 0.684 39.199 38.487 0.048 0.000 1.010 206 N HN -0.029 nan 8.380 nan 0.000 0.445 207 V N 2.513 122.471 119.914 0.073 0.000 2.485 207 V HA 0.038 4.158 4.120 -0.000 0.000 0.287 207 V C 0.010 176.165 176.094 0.102 0.000 1.022 207 V CA -0.119 62.232 62.300 0.085 0.000 1.067 207 V CB 0.463 32.337 31.823 0.085 0.000 0.967 207 V HN -0.140 nan 8.190 nan 0.000 0.479 208 V N 8.834 128.813 119.914 0.108 0.000 2.521 208 V HA 0.257 4.377 4.120 -0.000 0.000 0.286 208 V C 0.413 176.595 176.094 0.146 0.000 1.034 208 V CA 0.177 62.555 62.300 0.129 0.000 1.045 208 V CB 0.960 32.860 31.823 0.128 0.000 0.974 208 V HN 0.699 nan 8.190 nan 0.000 0.480 209 I N 5.730 126.414 120.570 0.190 0.000 2.466 209 I HA 0.326 4.496 4.170 -0.000 0.000 0.279 209 I C 0.057 176.384 176.117 0.350 0.000 1.033 209 I CA -0.402 61.025 61.300 0.211 0.000 1.123 209 I CB 1.342 39.466 38.000 0.207 0.000 1.237 209 I HN 0.654 nan 8.210 nan 0.000 0.460 210 Q N 3.913 123.891 119.800 0.298 0.000 2.312 210 Q HA 0.276 4.616 4.340 -0.000 0.000 0.236 210 Q C -1.019 175.290 176.000 0.515 0.000 0.965 210 Q CA -0.489 55.536 55.803 0.371 0.000 0.894 210 Q CB 1.655 30.538 28.738 0.242 0.000 1.225 210 Q HN 0.465 nan 8.270 nan 0.000 0.478 211 Y N -0.316 120.226 120.300 0.404 0.000 2.328 211 Y HA 0.445 4.995 4.550 -0.000 0.000 0.337 211 Y C 0.583 176.565 175.900 0.137 0.000 1.008 211 Y CA -0.775 57.545 58.100 0.366 0.000 1.129 211 Y CB 1.210 39.778 38.460 0.179 0.000 1.185 211 Y HN 0.732 nan 8.280 nan 0.000 0.476 212 G N 3.883 112.325 108.800 -0.597 0.000 3.434 212 G HA2 0.287 4.247 3.960 -0.000 0.000 0.258 212 G HA3 0.287 4.247 3.960 -0.000 0.000 0.258 212 G C 0.527 174.942 174.900 -0.809 0.000 1.128 212 G CA 0.162 44.922 45.100 -0.566 0.000 0.792 212 G HN 0.981 nan 8.290 nan 0.000 0.539 213 G N 0.015 107.870 108.800 -1.575 0.000 2.508 213 G HA2 0.354 4.314 3.960 -0.000 0.000 0.278 213 G HA3 0.354 4.314 3.960 -0.000 0.000 0.278 213 G C 0.186 174.842 174.900 -0.407 0.000 1.389 213 G CA -0.082 44.504 45.100 -0.858 0.000 1.050 213 G HN 0.245 nan 8.290 nan 0.000 0.522 214 S N -0.839 114.757 115.700 -0.173 0.000 2.414 214 S HA 0.388 4.858 4.470 -0.000 0.000 0.290 214 S C -0.256 174.320 174.600 -0.040 0.000 1.160 214 S CA -0.616 57.533 58.200 -0.084 0.000 1.069 214 S CB -0.387 62.785 63.200 -0.047 0.000 1.012 214 S HN 0.434 nan 8.310 nan 0.000 0.510 215 V N 6.796 126.677 119.914 -0.055 0.000 2.495 215 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 215 V C -0.125 175.987 176.094 0.030 0.000 1.031 215 V CA -0.811 61.458 62.300 -0.053 0.000 0.871 215 V CB 1.774 33.522 31.823 -0.125 0.000 0.988 215 V HN 0.826 nan 8.190 nan 0.000 0.432 216 K N 3.870 124.303 120.400 0.056 0.000 2.395 216 K HA 0.521 4.841 4.320 -0.000 0.000 0.245 216 K C -2.209 174.433 176.600 0.070 0.000 1.017 216 K CA -1.871 54.455 56.287 0.064 0.000 0.852 216 K CB 1.678 34.211 32.500 0.054 0.000 1.311 216 K HN 0.126 nan 8.250 nan 0.000 0.452 217 P HA -0.256 nan 4.420 nan 0.000 0.218 217 P C 0.183 177.515 177.300 0.053 0.000 1.154 217 P CA 1.567 64.703 63.100 0.060 0.000 0.872 217 P CB 0.155 31.882 31.700 0.046 0.000 0.790 218 E N -1.353 118.874 120.200 0.044 0.000 2.338 218 E HA 0.146 4.496 4.350 -0.000 0.000 0.231 218 E C 0.175 176.796 176.600 0.036 0.000 1.231 218 E CA -0.001 56.419 56.400 0.033 0.000 1.490 218 E CB -0.904 28.810 29.700 0.023 0.000 1.360 218 E HN 0.382 nan 8.360 nan 0.000 0.435 219 N N 0.085 118.821 118.700 0.060 0.000 2.765 219 N HA 0.127 4.867 4.740 -0.000 0.000 0.256 219 N C 1.560 177.126 175.510 0.093 0.000 0.985 219 N CA 0.400 53.518 53.050 0.114 0.000 0.980 219 N CB -0.029 38.605 38.487 0.246 0.000 1.701 219 N HN 0.131 nan 8.380 nan 0.000 0.683 220 A N 1.683 124.527 122.820 0.040 0.000 1.913 220 A HA -0.353 3.967 4.320 -0.000 0.000 0.236 220 A C 2.157 179.611 177.584 -0.216 0.000 1.760 220 A CA 2.832 54.784 52.037 -0.142 0.000 0.740 220 A CB -1.341 17.727 19.000 0.113 0.000 0.847 220 A HN 0.450 nan 8.150 nan 0.000 0.508 221 A N -1.518 121.306 122.820 0.006 0.000 2.067 221 A HA 0.370 4.690 4.320 -0.000 0.000 0.217 221 A C 2.402 179.954 177.584 -0.053 0.000 1.156 221 A CA 1.697 53.764 52.037 0.049 0.000 0.683 221 A CB -0.797 18.243 19.000 0.068 0.000 0.808 221 A HN 1.357 nan 8.150 nan 0.000 0.455 222 A N -1.168 121.566 122.820 -0.144 0.000 1.930 222 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 222 A C 2.024 179.380 177.584 -0.380 0.000 1.175 222 A CA 1.384 53.265 52.037 -0.261 0.000 0.627 222 A CB -0.638 18.151 19.000 -0.350 0.000 0.815 222 A HN 0.543 nan 8.150 nan 0.000 0.443 223 Y N -1.337 118.767 120.300 -0.326 0.000 2.176 223 Y HA -0.044 4.506 4.550 -0.000 0.000 0.291 223 Y C 1.847 177.570 175.900 -0.295 0.000 1.122 223 Y CA 1.299 59.142 58.100 -0.427 0.000 1.128 223 Y CB -0.614 37.447 38.460 -0.665 0.000 1.005 223 Y HN 0.309 nan 8.280 nan 0.000 0.509 224 F N -0.413 119.611 119.950 0.123 0.000 2.664 224 F HA -0.018 4.509 4.527 -0.000 0.000 0.297 224 F C 2.035 177.840 175.800 0.008 0.000 1.164 224 F CA 0.331 58.364 58.000 0.055 0.000 1.472 224 F CB -1.355 37.673 39.000 0.047 0.000 1.108 224 F HN 0.034 nan 8.300 nan 0.000 0.596 225 A N -1.321 121.557 122.820 0.096 0.000 1.943 225 A HA -0.002 4.318 4.320 -0.000 0.000 0.213 225 A C 1.429 179.020 177.584 0.012 0.000 1.181 225 A CA 0.136 52.194 52.037 0.034 0.000 0.653 225 A CB -0.239 18.744 19.000 -0.027 0.000 0.833 225 A HN 0.077 nan 8.150 nan 0.000 0.451 226 Q N 0.326 120.117 119.800 -0.014 0.000 2.315 226 Q HA 0.075 4.415 4.340 -0.000 0.000 0.289 226 Q C -1.703 174.305 176.000 0.013 0.000 1.044 226 Q CA -1.582 54.205 55.803 -0.027 0.000 0.920 226 Q CB 0.259 28.951 28.738 -0.076 0.000 1.214 226 Q HN 0.334 nan 8.270 nan 0.000 0.392 227 P HA -0.105 nan 4.420 nan 0.000 0.223 227 P C -0.089 177.243 177.300 0.053 0.000 1.151 227 P CA 1.133 64.252 63.100 0.032 0.000 0.787 227 P CB 0.545 32.259 31.700 0.024 0.000 0.788 228 D N -0.609 119.821 120.400 0.050 0.000 2.398 228 D HA 0.174 4.814 4.640 -0.000 0.000 0.210 228 D C 0.724 177.111 176.300 0.146 0.000 1.094 228 D CA 0.063 54.126 54.000 0.105 0.000 0.839 228 D CB 0.905 41.781 40.800 0.126 0.000 0.963 228 D HN 0.270 nan 8.370 nan 0.000 0.506 229 I N 2.078 122.665 120.570 0.029 0.000 2.297 229 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 229 I C 0.107 176.349 176.117 0.208 0.000 1.033 229 I CA -0.212 61.098 61.300 0.016 0.000 1.253 229 I CB 1.243 39.197 38.000 -0.076 0.000 1.396 229 I HN -0.312 nan 8.210 nan 0.000 0.476 230 D N 5.459 126.013 120.400 0.258 0.000 2.424 230 D HA 0.357 4.997 4.640 -0.000 0.000 0.220 230 D C 0.697 177.067 176.300 0.116 0.000 1.150 230 D CA 0.244 54.346 54.000 0.172 0.000 0.831 230 D CB 1.255 42.144 40.800 0.149 0.000 0.981 230 D HN 0.808 nan 8.370 nan 0.000 0.500 231 G N -0.191 108.742 108.800 0.222 0.000 2.352 231 G HA2 0.493 4.453 3.960 -0.000 0.000 0.283 231 G HA3 0.493 4.453 3.960 -0.000 0.000 0.283 231 G C -1.782 173.393 174.900 0.459 0.000 1.308 231 G CA -0.203 44.948 45.100 0.084 0.000 0.892 231 G HN 0.297 nan 8.290 nan 0.000 0.504 232 A N -1.165 121.862 122.820 0.345 0.000 2.549 232 A HA 0.783 5.103 4.320 -0.000 0.000 0.297 232 A C -1.513 176.214 177.584 0.239 0.000 1.061 232 A CA -0.460 51.796 52.037 0.364 0.000 0.690 232 A CB 1.912 21.207 19.000 0.492 0.000 1.287 232 A HN 1.947 nan 8.150 nan 0.000 0.402 233 L N 2.909 124.223 121.223 0.152 0.000 2.272 233 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 233 L C -0.873 176.061 176.870 0.107 0.000 1.045 233 L CA -0.208 54.710 54.840 0.130 0.000 0.842 233 L CB 1.006 43.114 42.059 0.082 0.000 1.224 233 L HN 0.459 nan 8.230 nan 0.000 0.430 234 V N 5.509 125.535 119.914 0.187 0.000 2.465 234 V HA 0.536 4.656 4.120 -0.000 0.000 0.279 234 V C 0.957 177.097 176.094 0.078 0.000 1.045 234 V CA 0.249 62.650 62.300 0.169 0.000 0.938 234 V CB 0.820 32.870 31.823 0.379 0.000 0.986 234 V HN 0.862 nan 8.190 nan 0.000 0.467 235 G N 3.082 111.907 108.800 0.041 0.000 2.722 235 G HA2 0.280 4.240 3.960 -0.000 0.000 0.201 235 G HA3 0.280 4.240 3.960 -0.000 0.000 0.201 235 G C 1.406 176.299 174.900 -0.011 0.000 1.926 235 G CA 0.506 45.615 45.100 0.015 0.000 0.872 235 G HN 0.891 nan 8.290 nan 0.000 0.581 236 G N 0.946 109.738 108.800 -0.014 0.000 2.469 236 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.219 236 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.219 236 G C 2.003 176.882 174.900 -0.035 0.000 1.150 236 G CA 1.945 47.025 45.100 -0.032 0.000 0.763 236 G HN 0.846 nan 8.290 nan 0.000 0.561 237 A N 0.916 123.748 122.820 0.020 0.000 2.070 237 A HA 0.296 4.616 4.320 -0.000 0.000 0.220 237 A C 2.692 180.315 177.584 0.065 0.000 1.159 237 A CA 1.968 54.049 52.037 0.073 0.000 0.656 237 A CB -0.531 18.563 19.000 0.157 0.000 0.800 237 A HN 0.870 nan 8.150 nan 0.000 0.453 238 A N -1.085 121.679 122.820 -0.092 0.000 2.121 238 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 238 A C 1.610 178.871 177.584 -0.538 0.000 1.154 238 A CA 1.150 52.873 52.037 -0.523 0.000 0.679 238 A CB -0.278 18.407 19.000 -0.525 0.000 0.795 238 A HN 0.368 nan 8.150 nan 0.000 0.458 239 L N -0.678 120.318 121.223 -0.379 0.000 2.558 239 L HA 0.206 4.546 4.340 -0.000 0.000 0.225 239 L C 0.115 176.796 176.870 -0.314 0.000 1.128 239 L CA 0.611 55.177 54.840 -0.458 0.000 0.868 239 L CB -0.615 41.247 42.059 -0.327 0.000 1.006 239 L HN 0.405 nan 8.230 nan 0.000 0.454 240 D N -1.572 118.726 120.400 -0.170 0.000 2.492 240 D HA 0.477 5.117 4.640 -0.000 0.000 0.248 240 D C 1.093 177.392 176.300 -0.001 0.000 1.101 240 D CA 0.161 54.110 54.000 -0.085 0.000 0.840 240 D CB 1.655 42.432 40.800 -0.039 0.000 1.209 240 D HN 0.014 nan 8.370 nan 0.000 0.524 241 A N 4.606 127.416 122.820 -0.017 0.000 1.917 241 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 241 A C 1.980 179.607 177.584 0.071 0.000 1.182 241 A CA 1.262 53.327 52.037 0.047 0.000 0.633 241 A CB -0.326 18.681 19.000 0.010 0.000 0.819 241 A HN 0.536 nan 8.150 nan 0.000 0.448 242 K N 0.246 120.668 120.400 0.037 0.000 1.973 242 K HA -0.075 4.245 4.320 -0.000 0.000 0.212 242 K C 2.355 178.983 176.600 0.047 0.000 1.047 242 K CA 1.651 57.957 56.287 0.032 0.000 0.937 242 K CB -1.035 31.475 32.500 0.016 0.000 0.721 242 K HN 0.513 nan 8.250 nan 0.000 0.440 243 S N 1.322 117.058 115.700 0.059 0.000 2.365 243 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 243 S C 1.855 176.528 174.600 0.120 0.000 1.039 243 S CA 1.365 59.612 58.200 0.078 0.000 1.033 243 S CB -0.482 62.766 63.200 0.080 0.000 0.887 243 S HN 0.262 nan 8.310 nan 0.000 0.447 244 F N 2.474 122.429 119.950 0.009 0.000 2.186 244 F HA 0.078 4.605 4.527 -0.000 0.000 0.299 244 F C 2.384 178.209 175.800 0.042 0.000 1.090 244 F CA 0.531 58.548 58.000 0.029 0.000 1.307 244 F CB -0.814 38.196 39.000 0.017 0.000 1.019 244 F HN 0.173 nan 8.300 nan 0.000 0.489 245 A N 0.301 123.086 122.820 -0.058 0.000 1.898 245 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 245 A C 2.457 179.968 177.584 -0.121 0.000 1.181 245 A CA 1.667 53.633 52.037 -0.118 0.000 0.620 245 A CB -1.523 17.466 19.000 -0.018 0.000 0.819 245 A HN 0.453 nan 8.150 nan 0.000 0.442 246 A N 0.521 123.310 122.820 -0.052 0.000 1.849 246 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 246 A C 2.091 179.666 177.584 -0.016 0.000 1.202 246 A CA 1.821 53.848 52.037 -0.017 0.000 0.629 246 A CB -0.876 18.135 19.000 0.017 0.000 0.834 246 A HN 0.529 nan 8.150 nan 0.000 0.447 247 I N -0.266 120.293 120.570 -0.017 0.000 2.248 247 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 247 I C 2.897 178.995 176.117 -0.032 0.000 1.107 247 I CA 1.155 62.495 61.300 0.067 0.000 1.373 247 I CB -0.470 37.581 38.000 0.085 0.000 1.055 247 I HN 0.403 nan 8.210 nan 0.000 0.418 248 A N 1.046 123.714 122.820 -0.253 0.000 1.873 248 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 248 A C 2.347 179.822 177.584 -0.182 0.000 1.186 248 A CA 1.478 53.340 52.037 -0.291 0.000 0.616 248 A CB -0.386 18.397 19.000 -0.362 0.000 0.823 248 A HN 0.309 nan 8.150 nan 0.000 0.442 249 K N -0.121 120.211 120.400 -0.113 0.000 2.009 249 K HA -0.096 4.224 4.320 -0.000 0.000 0.210 249 K C 2.348 178.927 176.600 -0.036 0.000 1.049 249 K CA 1.229 57.476 56.287 -0.066 0.000 0.929 249 K CB -0.432 32.047 32.500 -0.036 0.000 0.714 249 K HN 0.416 nan 8.250 nan 0.000 0.440 250 A N 1.677 124.513 122.820 0.028 0.000 1.903 250 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 250 A C 2.406 180.057 177.584 0.112 0.000 1.191 250 A CA 2.302 54.410 52.037 0.118 0.000 0.638 250 A CB -0.938 18.203 19.000 0.236 0.000 0.823 250 A HN 0.395 nan 8.150 nan 0.000 0.451 251 A N -0.614 122.164 122.820 -0.069 0.000 1.969 251 A HA 0.230 4.550 4.320 -0.000 0.000 0.218 251 A C 2.471 179.895 177.584 -0.267 0.000 1.169 251 A CA 1.921 53.686 52.037 -0.453 0.000 0.635 251 A CB -0.915 17.301 19.000 -1.307 0.000 0.810 251 A HN 1.071 nan 8.150 nan 0.000 0.445 252 A N 0.997 123.696 122.820 -0.202 0.000 1.845 252 A HA -0.182 4.137 4.320 -0.000 0.000 0.215 252 A C 1.954 179.474 177.584 -0.107 0.000 1.195 252 A CA 1.940 53.877 52.037 -0.166 0.000 0.616 252 A CB -0.706 18.220 19.000 -0.124 0.000 0.832 252 A HN 0.742 nan 8.150 nan 0.000 0.443 253 E N 0.061 120.225 120.200 -0.059 0.000 2.015 253 E HA 0.060 4.410 4.350 -0.000 0.000 0.191 253 E C 2.030 178.622 176.600 -0.014 0.000 0.991 253 E CA 1.177 57.560 56.400 -0.029 0.000 0.802 253 E CB -0.744 28.951 29.700 -0.009 0.000 0.759 253 E HN 0.417 nan 8.360 nan 0.000 0.447 254 A N 0.918 123.746 122.820 0.014 0.000 2.009 254 A HA -0.197 4.123 4.320 -0.000 0.000 0.222 254 A C 1.370 178.968 177.584 0.025 0.000 1.175 254 A CA 1.658 53.723 52.037 0.047 0.000 0.651 254 A CB -0.457 18.623 19.000 0.134 0.000 0.815 254 A HN 0.092 nan 8.150 nan 0.000 0.459 255 K N 0.000 120.390 120.400 -0.017 0.000 2.780 255 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 255 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 255 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 255 K HN 0.000 nan 8.250 nan 0.000 0.543