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 1znn_1_B DATA FIRST_RESID 18 DATA SEQUENCE KGGVIMDVVN AEQAKIAEAA GAVAVMALEX XXXXXXXXGG VARMADPTVI DATA SEQUENCE EEVMNAVSIP VMAKVRIGHY VEARVLEALG VDYIDESEVL TPADEEFHID DATA SEQUENCE KRQFTVPFVC GCRDLGEAAR RIAEGASMLR TKGEPGTGNI VEAVRHMRKV DATA SEQUENCE NAQIRKVVNM SEDELVAEAK QLGAPVEVLR EIKRLGRLPV VNFAAGGVTT DATA SEQUENCE PADAALMMHL GADGVFVGSG IFKSENPEKY ARAIVEATTH YEDYELIAHL DATA SEQUENCE SKGL 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.580 176.600 -0.034 0.000 0.988 18 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 18 K CB 0.000 32.515 32.500 0.025 0.000 1.064 19 G N 1.858 110.580 108.800 -0.129 0.000 2.165 19 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.226 19 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.226 19 G C 0.202 174.991 174.900 -0.185 0.000 1.035 19 G CA -0.044 44.957 45.100 -0.164 0.000 0.744 19 G HN 0.836 nan 8.290 nan 0.000 0.501 20 G N -1.363 107.311 108.800 -0.210 0.000 2.507 20 G HA2 0.670 4.629 3.960 -0.001 0.000 0.271 20 G HA3 0.670 4.629 3.960 -0.001 0.000 0.271 20 G C -0.180 174.616 174.900 -0.174 0.000 1.189 20 G CA -0.070 44.965 45.100 -0.108 0.000 0.859 20 G HN 0.999 nan 8.290 nan 0.000 0.542 21 V N 1.835 121.702 119.914 -0.078 0.000 2.495 21 V HA 0.430 4.549 4.120 -0.001 0.000 0.298 21 V C -0.095 175.964 176.094 -0.059 0.000 1.031 21 V CA -0.537 61.714 62.300 -0.083 0.000 0.871 21 V CB 1.583 33.361 31.823 -0.075 0.000 0.988 21 V HN 0.576 nan 8.190 nan 0.000 0.432 22 I N 5.163 125.664 120.570 -0.115 0.000 2.404 22 I HA 0.519 4.688 4.170 -0.001 0.000 0.293 22 I C -0.336 175.775 176.117 -0.011 0.000 0.992 22 I CA -0.368 60.836 61.300 -0.160 0.000 1.149 22 I CB 1.789 39.468 38.000 -0.535 0.000 1.315 22 I HN 0.414 nan 8.210 nan 0.000 0.446 23 M N 4.614 124.240 119.600 0.043 0.000 2.311 23 M HA 0.348 4.827 4.480 -0.001 0.000 0.325 23 M C -1.165 175.221 176.300 0.143 0.000 1.061 23 M CA -0.869 54.494 55.300 0.104 0.000 0.957 23 M CB 1.827 34.497 32.600 0.117 0.000 1.646 23 M HN 0.363 nan 8.290 nan 0.000 0.434 24 D N 2.843 123.341 120.400 0.163 0.000 2.390 24 D HA 0.391 5.031 4.640 -0.001 0.000 0.249 24 D C -0.580 175.791 176.300 0.118 0.000 1.144 24 D CA 0.166 54.244 54.000 0.129 0.000 0.880 24 D CB 1.126 41.995 40.800 0.115 0.000 1.182 24 D HN 0.408 nan 8.370 nan 0.000 0.451 25 V N -0.312 119.615 119.914 0.021 0.000 2.971 25 V HA 0.539 4.659 4.120 -0.001 0.000 0.309 25 V C 0.407 176.436 176.094 -0.108 0.000 1.130 25 V CA -0.905 61.329 62.300 -0.110 0.000 0.964 25 V CB 1.766 33.507 31.823 -0.137 0.000 1.029 25 V HN 0.292 nan 8.190 nan 0.000 0.427 26 V N -0.312 119.505 119.914 -0.161 0.000 3.528 26 V HA 0.539 4.658 4.120 -0.001 0.000 0.294 26 V C 0.154 176.184 176.094 -0.106 0.000 1.404 26 V CA 0.967 63.205 62.300 -0.102 0.000 1.065 26 V CB -1.102 30.674 31.823 -0.078 0.000 0.904 26 V HN 1.314 nan 8.190 nan 0.000 0.435 27 N N -1.233 117.381 118.700 -0.144 0.000 3.179 27 N HA 0.606 5.345 4.740 -0.001 0.000 0.250 27 N C 0.539 175.977 175.510 -0.120 0.000 1.507 27 N CA -0.058 52.924 53.050 -0.113 0.000 0.883 27 N CB 0.967 39.391 38.487 -0.104 0.000 1.435 27 N HN 0.062 nan 8.380 nan 0.000 0.532 28 A N -0.142 122.628 122.820 -0.084 0.000 1.902 28 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 28 A C 1.817 179.355 177.584 -0.077 0.000 1.181 28 A CA 2.128 54.125 52.037 -0.067 0.000 0.623 28 A CB -1.173 17.801 19.000 -0.043 0.000 0.818 28 A HN 0.876 nan 8.150 nan 0.000 0.443 29 E N -0.110 120.038 120.200 -0.086 0.000 2.058 29 E HA -0.292 4.057 4.350 -0.001 0.000 0.194 29 E C 2.096 178.623 176.600 -0.121 0.000 0.997 29 E CA 1.721 58.074 56.400 -0.078 0.000 0.801 29 E CB -0.272 29.390 29.700 -0.063 0.000 0.746 29 E HN 0.754 nan 8.360 nan 0.000 0.450 30 Q N -0.054 119.579 119.800 -0.279 0.000 2.079 30 Q HA -0.115 4.224 4.340 -0.001 0.000 0.200 30 Q C 2.313 178.164 176.000 -0.248 0.000 0.974 30 Q CA 1.200 56.661 55.803 -0.568 0.000 0.840 30 Q CB -0.168 27.880 28.738 -1.151 0.000 0.898 30 Q HN 0.421 nan 8.270 nan 0.000 0.430 31 A N 1.794 124.519 122.820 -0.160 0.000 1.908 31 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 31 A C 1.944 179.527 177.584 -0.002 0.000 1.181 31 A CA 1.616 53.620 52.037 -0.054 0.000 0.627 31 A CB -0.319 18.651 19.000 -0.050 0.000 0.818 31 A HN 0.194 nan 8.150 nan 0.000 0.445 32 K N -0.529 119.866 120.400 -0.008 0.000 2.097 32 K HA -0.029 4.290 4.320 -0.001 0.000 0.206 32 K C 1.788 178.418 176.600 0.050 0.000 1.049 32 K CA 1.417 57.714 56.287 0.017 0.000 0.933 32 K CB -0.371 32.134 32.500 0.007 0.000 0.717 32 K HN 0.526 nan 8.250 nan 0.000 0.442 33 I N 1.211 121.832 120.570 0.085 0.000 2.163 33 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 33 I C 2.538 178.739 176.117 0.141 0.000 1.085 33 I CA 1.268 62.656 61.300 0.146 0.000 1.347 33 I CB -0.388 37.786 38.000 0.289 0.000 1.044 33 I HN 0.170 nan 8.210 nan 0.000 0.408 34 A N 0.137 123.062 122.820 0.176 0.000 1.877 34 A HA -0.278 4.041 4.320 -0.001 0.000 0.216 34 A C 2.320 179.943 177.584 0.066 0.000 1.186 34 A CA 2.022 54.141 52.037 0.138 0.000 0.620 34 A CB -0.689 18.407 19.000 0.160 0.000 0.822 34 A HN 0.511 nan 8.150 nan 0.000 0.443 35 E N -0.142 120.089 120.200 0.051 0.000 2.031 35 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 35 E C 2.127 178.744 176.600 0.029 0.000 0.994 35 E CA 1.145 57.563 56.400 0.030 0.000 0.800 35 E CB -0.297 29.416 29.700 0.022 0.000 0.752 35 E HN 0.504 nan 8.360 nan 0.000 0.447 36 A N 0.814 123.655 122.820 0.035 0.000 2.019 36 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 36 A C 2.232 179.834 177.584 0.031 0.000 1.164 36 A CA 1.661 53.718 52.037 0.032 0.000 0.644 36 A CB -0.522 18.499 19.000 0.035 0.000 0.805 36 A HN 0.405 nan 8.150 nan 0.000 0.449 37 A N -2.177 120.663 122.820 0.034 0.000 2.169 37 A HA 0.418 4.738 4.320 -0.001 0.000 0.212 37 A C 1.691 179.285 177.584 0.016 0.000 1.153 37 A CA 1.275 53.327 52.037 0.025 0.000 0.756 37 A CB -0.556 18.455 19.000 0.019 0.000 0.813 37 A HN 1.813 nan 8.150 nan 0.000 0.471 38 G N -2.210 106.598 108.800 0.014 0.000 2.154 38 G HA2 0.201 4.160 3.960 -0.001 0.000 0.186 38 G HA3 0.201 4.160 3.960 -0.001 0.000 0.186 38 G C 0.362 175.259 174.900 -0.005 0.000 1.000 38 G CA 0.050 45.152 45.100 0.004 0.000 0.664 38 G HN 1.441 nan 8.290 nan 0.000 0.513 39 A N 0.129 122.949 122.820 -0.000 0.000 2.483 39 A HA 0.599 4.919 4.320 -0.001 0.000 0.238 39 A C 1.878 179.455 177.584 -0.011 0.000 1.070 39 A CA 0.812 52.844 52.037 -0.008 0.000 0.770 39 A CB 0.574 19.578 19.000 0.006 0.000 1.008 39 A HN 1.598 nan 8.150 nan 0.000 0.497 40 V N -1.017 118.886 119.914 -0.019 0.000 3.129 40 V HA 0.494 4.613 4.120 -0.001 0.000 0.259 40 V C 0.790 176.860 176.094 -0.040 0.000 1.116 40 V CA 1.174 63.462 62.300 -0.020 0.000 1.127 40 V CB -1.572 30.249 31.823 -0.002 0.000 0.742 40 V HN 1.803 nan 8.190 nan 0.000 0.474 41 A N -0.150 122.637 122.820 -0.056 0.000 2.601 41 A HA 0.781 5.100 4.320 -0.001 0.000 0.291 41 A C -0.891 176.674 177.584 -0.033 0.000 1.075 41 A CA 0.023 52.026 52.037 -0.057 0.000 0.671 41 A CB 1.664 20.590 19.000 -0.122 0.000 1.277 41 A HN 1.293 nan 8.150 nan 0.000 0.417 42 V N -1.713 118.198 119.914 -0.006 0.000 2.864 42 V HA 0.904 5.023 4.120 -0.001 0.000 0.314 42 V C -0.374 175.742 176.094 0.037 0.000 1.073 42 V CA -0.758 61.555 62.300 0.023 0.000 0.956 42 V CB 1.655 33.491 31.823 0.021 0.000 1.023 42 V HN 1.327 nan 8.190 nan 0.000 0.435 43 M N 4.279 123.921 119.600 0.070 0.000 2.066 43 M HA 0.815 5.295 4.480 -0.001 0.000 0.340 43 M C -0.075 176.247 176.300 0.038 0.000 1.053 43 M CA -0.455 54.891 55.300 0.076 0.000 0.983 43 M CB 0.554 33.239 32.600 0.142 0.000 1.520 43 M HN 1.180 nan 8.290 nan 0.000 0.428 44 A N 6.612 129.439 122.820 0.012 0.000 2.404 44 A HA 0.642 4.961 4.320 -0.001 0.000 0.273 44 A C -0.948 176.630 177.584 -0.011 0.000 1.144 44 A CA -0.351 51.680 52.037 -0.009 0.000 0.806 44 A CB -0.143 18.846 19.000 -0.018 0.000 1.080 44 A HN 0.927 nan 8.150 nan 0.000 0.509 45 L N 1.844 123.058 121.223 -0.016 0.000 2.354 45 L HA 0.543 4.882 4.340 -0.001 0.000 0.269 45 L C 0.349 177.206 176.870 -0.022 0.000 1.005 45 L CA -0.558 54.273 54.840 -0.014 0.000 0.819 45 L CB 2.030 44.087 42.059 -0.004 0.000 1.311 45 L HN 0.933 nan 8.230 nan 0.000 0.423 57 G N -0.203 108.600 108.800 0.005 0.000 2.667 57 G HA2 0.474 4.433 3.960 -0.001 0.000 0.250 57 G HA3 0.474 4.433 3.960 -0.001 0.000 0.250 57 G C 0.219 175.123 174.900 0.007 0.000 1.212 57 G CA -0.306 44.798 45.100 0.006 0.000 0.874 57 G HN 0.826 nan 8.290 nan 0.000 0.561 58 V N 0.704 120.623 119.914 0.008 0.000 2.488 58 V HA 0.474 4.593 4.120 -0.001 0.000 0.277 58 V C 0.804 176.902 176.094 0.008 0.000 1.046 58 V CA -0.282 62.024 62.300 0.011 0.000 0.986 58 V CB 0.937 32.770 31.823 0.017 0.000 0.989 58 V HN 0.944 nan 8.190 nan 0.000 0.475 59 A N 6.842 129.666 122.820 0.006 0.000 2.253 59 A HA 0.688 5.007 4.320 -0.001 0.000 0.316 59 A C 0.213 177.797 177.584 -0.001 0.000 1.327 59 A CA -0.587 51.450 52.037 0.001 0.000 0.917 59 A CB 0.280 19.279 19.000 -0.002 0.000 1.162 59 A HN 0.880 nan 8.150 nan 0.000 0.535 60 R N 1.641 122.136 120.500 -0.009 0.000 2.810 60 R HA 0.542 4.881 4.340 -0.001 0.000 0.245 60 R C 0.433 176.707 176.300 -0.043 0.000 1.168 60 R CA -1.033 55.052 56.100 -0.024 0.000 1.096 60 R CB 0.937 31.221 30.300 -0.027 0.000 1.259 60 R HN 0.873 nan 8.270 nan 0.000 0.518 61 M N 1.337 120.891 119.600 -0.077 0.000 2.246 61 M HA 0.076 4.555 4.480 -0.001 0.000 0.327 61 M C -0.268 175.997 176.300 -0.058 0.000 1.090 61 M CA 0.366 55.618 55.300 -0.079 0.000 1.087 61 M CB 0.597 33.124 32.600 -0.121 0.000 1.587 61 M HN 0.709 nan 8.290 nan 0.000 0.444 62 A N 3.630 126.421 122.820 -0.048 0.000 2.406 62 A HA 0.073 4.393 4.320 -0.001 0.000 0.243 62 A C -0.092 177.469 177.584 -0.038 0.000 1.082 62 A CA -0.333 51.682 52.037 -0.038 0.000 0.786 62 A CB 0.084 19.064 19.000 -0.034 0.000 1.029 62 A HN 0.912 nan 8.150 nan 0.000 0.495 63 D N 1.263 121.644 120.400 -0.031 0.000 2.450 63 D HA 0.084 4.724 4.640 -0.001 0.000 0.247 63 D C -1.486 174.797 176.300 -0.029 0.000 1.162 63 D CA -1.220 52.763 54.000 -0.028 0.000 0.879 63 D CB 0.936 41.723 40.800 -0.022 0.000 1.163 63 D HN 0.112 nan 8.370 nan 0.000 0.472 64 P HA -0.143 nan 4.420 nan 0.000 0.217 64 P C 1.154 178.439 177.300 -0.024 0.000 1.148 64 P CA 1.363 64.447 63.100 -0.027 0.000 0.834 64 P CB 0.236 31.922 31.700 -0.024 0.000 0.783 65 T N -1.439 113.102 114.554 -0.022 0.000 2.821 65 T HA -0.073 4.276 4.350 -0.001 0.000 0.267 65 T C 1.791 176.477 174.700 -0.024 0.000 1.046 65 T CA 0.929 63.017 62.100 -0.021 0.000 1.139 65 T CB -0.809 68.048 68.868 -0.018 0.000 0.871 65 T HN -0.076 nan 8.240 nan 0.000 0.454 66 V N 1.277 121.176 119.914 -0.026 0.000 2.343 66 V HA -0.117 4.002 4.120 -0.001 0.000 0.247 66 V C 2.320 178.396 176.094 -0.030 0.000 1.051 66 V CA 1.443 63.725 62.300 -0.029 0.000 1.036 66 V CB -0.510 31.295 31.823 -0.030 0.000 0.654 66 V HN 0.465 nan 8.190 nan 0.000 0.451 67 I N -0.232 120.321 120.570 -0.029 0.000 2.315 67 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 67 I C 2.493 178.595 176.117 -0.025 0.000 1.117 67 I CA 1.536 62.819 61.300 -0.028 0.000 1.404 67 I CB -0.354 37.627 38.000 -0.031 0.000 1.071 67 I HN 0.369 nan 8.210 nan 0.000 0.419 68 E N 0.418 120.604 120.200 -0.024 0.000 2.072 68 E HA -0.287 4.062 4.350 -0.001 0.000 0.191 68 E C 2.054 178.641 176.600 -0.021 0.000 0.985 68 E CA 1.301 57.689 56.400 -0.020 0.000 0.801 68 E CB -0.157 29.532 29.700 -0.018 0.000 0.750 68 E HN 0.503 nan 8.360 nan 0.000 0.452 69 E N 0.898 121.084 120.200 -0.024 0.000 2.085 69 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 69 E C 2.053 178.636 176.600 -0.029 0.000 0.994 69 E CA 1.416 57.800 56.400 -0.026 0.000 0.801 69 E CB 0.123 29.805 29.700 -0.031 0.000 0.743 69 E HN 0.047 nan 8.360 nan 0.000 0.453 70 V N 0.934 120.830 119.914 -0.031 0.000 2.379 70 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 70 V C 2.497 178.578 176.094 -0.021 0.000 1.044 70 V CA 1.848 64.129 62.300 -0.031 0.000 1.036 70 V CB -0.441 31.362 31.823 -0.033 0.000 0.664 70 V HN 0.380 nan 8.190 nan 0.000 0.453 71 M N 0.481 120.070 119.600 -0.018 0.000 2.106 71 M HA -0.222 4.257 4.480 -0.001 0.000 0.259 71 M C 1.902 178.195 176.300 -0.012 0.000 1.068 71 M CA 1.844 57.136 55.300 -0.013 0.000 1.100 71 M CB -0.585 32.006 32.600 -0.014 0.000 1.351 71 M HN 0.388 nan 8.290 nan 0.000 0.404 72 N N 0.171 118.863 118.700 -0.014 0.000 2.494 72 N HA 0.032 4.771 4.740 -0.001 0.000 0.182 72 N C 1.425 176.928 175.510 -0.011 0.000 1.076 72 N CA 1.086 54.129 53.050 -0.012 0.000 0.908 72 N CB -0.225 38.254 38.487 -0.012 0.000 0.967 72 N HN 0.319 nan 8.380 nan 0.000 0.449 73 A N 0.164 122.975 122.820 -0.015 0.000 2.021 73 A HA 0.165 4.484 4.320 -0.001 0.000 0.216 73 A C 1.010 178.589 177.584 -0.009 0.000 1.163 73 A CA 0.656 52.684 52.037 -0.015 0.000 0.676 73 A CB 0.042 19.027 19.000 -0.024 0.000 0.818 73 A HN 0.099 nan 8.150 nan 0.000 0.453 74 V N -5.157 114.753 119.914 -0.006 0.000 3.160 74 V HA 0.692 4.812 4.120 -0.001 0.000 0.310 74 V C 0.376 176.470 176.094 0.000 0.000 1.181 74 V CA 0.065 62.364 62.300 -0.001 0.000 1.047 74 V CB 1.459 33.282 31.823 0.000 0.000 1.068 74 V HN -0.049 nan 8.190 nan 0.000 0.441 75 S N 0.854 116.556 115.700 0.003 0.000 2.502 75 S HA 0.382 4.851 4.470 -0.001 0.000 0.215 75 S C 0.753 175.356 174.600 0.006 0.000 1.009 75 S CA 0.400 58.603 58.200 0.005 0.000 0.908 75 S CB -0.302 62.901 63.200 0.006 0.000 0.801 75 S HN 0.817 nan 8.310 nan 0.000 0.505 76 I N 0.506 121.080 120.570 0.006 0.000 2.945 76 I HA 0.390 4.559 4.170 -0.001 0.000 0.292 76 I C -2.841 173.281 176.117 0.008 0.000 1.093 76 I CA -2.506 58.797 61.300 0.006 0.000 1.336 76 I CB -0.342 37.660 38.000 0.003 0.000 1.435 76 I HN -0.202 nan 8.210 nan 0.000 0.593 77 P HA 0.089 nan 4.420 nan 0.000 0.265 77 P C -0.874 176.436 177.300 0.016 0.000 1.187 77 P CA -0.025 63.090 63.100 0.024 0.000 0.766 77 P CB 0.621 32.344 31.700 0.039 0.000 0.820 78 V N 4.564 124.492 119.914 0.024 0.000 2.448 78 V HA 0.392 4.511 4.120 -0.001 0.000 0.295 78 V C 0.267 176.380 176.094 0.032 0.000 1.025 78 V CA -0.346 61.965 62.300 0.017 0.000 0.859 78 V CB 1.246 33.071 31.823 0.004 0.000 0.988 78 V HN 0.477 nan 8.190 nan 0.000 0.431 79 M N 3.691 123.313 119.600 0.036 0.000 2.598 79 M HA 0.913 5.392 4.480 -0.001 0.000 0.317 79 M C -0.131 176.178 176.300 0.015 0.000 1.201 79 M CA -0.500 54.829 55.300 0.049 0.000 0.971 79 M CB 2.108 34.752 32.600 0.075 0.000 1.657 79 M HN 0.704 nan 8.290 nan 0.000 0.470 80 A N 1.148 123.960 122.820 -0.012 0.000 2.602 80 A HA 0.767 5.086 4.320 -0.001 0.000 0.290 80 A C -1.519 176.035 177.584 -0.050 0.000 1.114 80 A CA -0.967 51.052 52.037 -0.030 0.000 0.683 80 A CB 1.791 20.765 19.000 -0.044 0.000 1.281 80 A HN 0.786 nan 8.150 nan 0.000 0.416 81 K N 0.072 120.444 120.400 -0.046 0.000 2.156 81 K HA 0.681 5.000 4.320 -0.001 0.000 0.254 81 K C -0.662 175.909 176.600 -0.049 0.000 0.950 81 K CA -0.680 55.581 56.287 -0.044 0.000 0.849 81 K CB 2.095 34.574 32.500 -0.035 0.000 1.100 81 K HN 0.867 nan 8.250 nan 0.000 0.434 82 V N -1.299 118.598 119.914 -0.030 0.000 3.102 82 V HA 0.551 4.670 4.120 -0.001 0.000 0.312 82 V C -0.532 175.572 176.094 0.016 0.000 1.135 82 V CA -1.388 60.900 62.300 -0.020 0.000 1.022 82 V CB 1.722 33.542 31.823 -0.005 0.000 1.056 82 V HN 0.677 nan 8.190 nan 0.000 0.436 83 R N 1.341 121.862 120.500 0.035 0.000 2.543 83 R HA 0.489 4.828 4.340 -0.001 0.000 0.277 83 R C -0.200 176.141 176.300 0.068 0.000 1.074 83 R CA -0.369 55.767 56.100 0.061 0.000 1.076 83 R CB 0.649 31.017 30.300 0.114 0.000 0.993 83 R HN 0.690 nan 8.270 nan 0.000 0.459 84 I N 1.952 122.517 120.570 -0.008 0.000 2.752 84 I HA -0.147 4.023 4.170 -0.001 0.000 0.289 84 I C 1.472 177.553 176.117 -0.061 0.000 1.197 84 I CA 1.423 62.662 61.300 -0.103 0.000 1.432 84 I CB 0.432 38.264 38.000 -0.279 0.000 1.359 84 I HN 1.013 nan 8.210 nan 0.000 0.571 85 G N 4.185 112.964 108.800 -0.036 0.000 2.184 85 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.264 85 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.264 85 G C 0.483 175.454 174.900 0.118 0.000 0.975 85 G CA -0.151 44.975 45.100 0.043 0.000 0.642 85 G HN 0.758 nan 8.290 nan 0.000 0.536 86 H N 0.126 119.245 119.070 0.081 0.000 2.982 86 H HA 0.308 4.863 4.556 -0.001 0.000 0.261 86 H C 1.263 176.697 175.328 0.177 0.000 1.603 86 H CA -0.211 55.906 56.048 0.115 0.000 1.398 86 H CB -0.363 29.440 29.762 0.068 0.000 1.693 86 H HN 0.404 nan 8.280 nan 0.000 0.535 87 Y N 3.753 124.206 120.300 0.255 0.000 2.165 87 Y HA -0.266 4.284 4.550 -0.001 0.000 0.286 87 Y C 1.632 177.773 175.900 0.403 0.000 1.155 87 Y CA 1.958 60.253 58.100 0.325 0.000 1.164 87 Y CB -0.080 38.514 38.460 0.224 0.000 0.978 87 Y HN 0.341 nan 8.280 nan 0.000 0.513 88 V N 0.343 120.518 119.914 0.436 0.000 2.488 88 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 88 V C 2.137 178.311 176.094 0.133 0.000 1.046 88 V CA 1.934 64.385 62.300 0.253 0.000 1.053 88 V CB -0.542 31.474 31.823 0.321 0.000 0.679 88 V HN 0.373 nan 8.190 nan 0.000 0.458 89 E N 0.483 120.735 120.200 0.088 0.000 2.130 89 E HA -0.259 4.090 4.350 -0.001 0.000 0.196 89 E C 2.307 178.884 176.600 -0.038 0.000 0.998 89 E CA 1.492 57.801 56.400 -0.151 0.000 0.806 89 E CB -0.256 29.203 29.700 -0.402 0.000 0.738 89 E HN 0.615 nan 8.360 nan 0.000 0.459 90 A N 1.372 124.215 122.820 0.038 0.000 1.897 90 A HA -0.145 4.175 4.320 -0.001 0.000 0.215 90 A C 2.020 179.683 177.584 0.131 0.000 1.181 90 A CA 0.885 52.928 52.037 0.009 0.000 0.620 90 A CB -0.265 18.712 19.000 -0.037 0.000 0.821 90 A HN 0.070 nan 8.150 nan 0.000 0.443 91 R N -0.366 120.244 120.500 0.183 0.000 2.105 91 R HA -0.113 4.227 4.340 -0.001 0.000 0.239 91 R C 2.042 178.359 176.300 0.028 0.000 1.135 91 R CA 1.507 57.661 56.100 0.089 0.000 0.967 91 R CB -0.920 29.316 30.300 -0.107 0.000 0.861 91 R HN 0.415 nan 8.270 nan 0.000 0.442 92 V N 1.885 121.803 119.914 0.006 0.000 2.295 92 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 92 V C 2.490 178.570 176.094 -0.023 0.000 1.049 92 V CA 1.668 63.961 62.300 -0.013 0.000 1.024 92 V CB -0.436 31.371 31.823 -0.027 0.000 0.648 92 V HN 0.267 nan 8.190 nan 0.000 0.447 93 L N -0.325 120.875 121.223 -0.039 0.000 2.093 93 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 93 L C 2.585 179.423 176.870 -0.054 0.000 1.085 93 L CA 1.842 56.646 54.840 -0.061 0.000 0.755 93 L CB -0.586 41.411 42.059 -0.102 0.000 0.904 93 L HN 0.474 nan 8.230 nan 0.000 0.435 94 E N 0.667 120.851 120.200 -0.028 0.000 2.058 94 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 94 E C 2.192 178.786 176.600 -0.009 0.000 0.997 94 E CA 1.382 57.779 56.400 -0.004 0.000 0.801 94 E CB -0.005 29.751 29.700 0.094 0.000 0.746 94 E HN 0.442 nan 8.360 nan 0.000 0.450 95 A N 0.779 123.595 122.820 -0.007 0.000 2.019 95 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 95 A C 2.107 179.682 177.584 -0.016 0.000 1.164 95 A CA 0.918 52.947 52.037 -0.012 0.000 0.644 95 A CB -0.454 18.539 19.000 -0.011 0.000 0.805 95 A HN 0.326 nan 8.150 nan 0.000 0.449 96 L N -1.677 119.533 121.223 -0.022 0.000 2.478 96 L HA 0.144 4.483 4.340 -0.001 0.000 0.223 96 L C 1.666 178.523 176.870 -0.023 0.000 1.140 96 L CA 0.643 55.469 54.840 -0.023 0.000 0.842 96 L CB -0.177 41.865 42.059 -0.028 0.000 0.953 96 L HN 0.592 nan 8.230 nan 0.000 0.452 97 G N 0.390 109.174 108.800 -0.026 0.000 2.134 97 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.209 97 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.209 97 G C 0.297 175.179 174.900 -0.029 0.000 0.993 97 G CA 0.019 45.104 45.100 -0.025 0.000 0.669 97 G HN 0.185 nan 8.290 nan 0.000 0.519 98 V N -2.067 117.822 119.914 -0.042 0.000 3.096 98 V HA 0.510 4.629 4.120 -0.001 0.000 0.306 98 V C 1.137 177.205 176.094 -0.044 0.000 1.088 98 V CA 0.668 62.943 62.300 -0.041 0.000 1.129 98 V CB 1.165 32.954 31.823 -0.057 0.000 1.014 98 V HN 0.109 nan 8.190 nan 0.000 0.486 99 D N 0.702 121.098 120.400 -0.007 0.000 2.305 99 D HA 0.121 4.760 4.640 -0.001 0.000 0.206 99 D C -0.355 175.948 176.300 0.004 0.000 0.974 99 D CA 1.522 55.530 54.000 0.013 0.000 0.871 99 D CB 0.328 41.171 40.800 0.072 0.000 0.947 99 D HN 0.713 nan 8.370 nan 0.000 0.516 100 Y N -0.564 119.665 120.300 -0.118 0.000 2.558 100 Y HA 0.334 4.883 4.550 -0.001 0.000 0.333 100 Y C -1.155 174.603 175.900 -0.237 0.000 1.125 100 Y CA -0.786 57.219 58.100 -0.158 0.000 1.039 100 Y CB 1.841 40.247 38.460 -0.091 0.000 1.331 100 Y HN -0.332 nan 8.280 nan 0.000 0.456 101 I N 3.227 123.652 120.570 -0.242 0.000 2.433 101 I HA 0.248 4.418 4.170 -0.001 0.000 0.292 101 I C -1.100 174.942 176.117 -0.124 0.000 1.001 101 I CA -0.752 60.331 61.300 -0.363 0.000 1.119 101 I CB 1.559 38.985 38.000 -0.956 0.000 1.289 101 I HN 0.493 nan 8.210 nan 0.000 0.438 102 D N 6.437 126.814 120.400 -0.038 0.000 2.359 102 D HA 0.062 4.701 4.640 -0.001 0.000 0.230 102 D C -0.250 176.074 176.300 0.041 0.000 1.118 102 D CA -0.177 53.833 54.000 0.016 0.000 0.844 102 D CB 0.948 41.721 40.800 -0.044 0.000 1.059 102 D HN 0.470 nan 8.370 nan 0.000 0.493 103 E N 2.905 123.189 120.200 0.140 0.000 1.996 103 E HA 0.196 4.546 4.350 -0.001 0.000 0.280 103 E C -1.097 175.544 176.600 0.070 0.000 1.092 103 E CA -0.299 56.188 56.400 0.144 0.000 0.862 103 E CB 0.390 30.224 29.700 0.223 0.000 1.066 103 E HN 0.210 nan 8.360 nan 0.000 0.396 104 S N 3.702 119.416 115.700 0.024 0.000 2.478 104 S HA 0.080 4.549 4.470 -0.001 0.000 0.312 104 S C 0.841 175.434 174.600 -0.011 0.000 1.094 104 S CA -0.783 57.413 58.200 -0.007 0.000 1.081 104 S CB 1.232 64.414 63.200 -0.030 0.000 1.007 104 S HN 0.654 nan 8.310 nan 0.000 0.475 105 E N 4.161 124.354 120.200 -0.011 0.000 2.418 105 E HA -0.080 4.269 4.350 -0.001 0.000 0.197 105 E C 1.552 178.144 176.600 -0.012 0.000 1.026 105 E CA 1.164 57.557 56.400 -0.011 0.000 0.862 105 E CB -0.579 29.121 29.700 -0.001 0.000 0.799 105 E HN 0.584 nan 8.360 nan 0.000 0.518 106 V N -1.501 118.403 119.914 -0.016 0.000 3.406 106 V HA 0.126 4.245 4.120 -0.001 0.000 0.263 106 V C 0.979 177.067 176.094 -0.010 0.000 1.172 106 V CA -0.105 62.187 62.300 -0.012 0.000 1.140 106 V CB -0.468 31.346 31.823 -0.016 0.000 0.784 106 V HN -0.054 nan 8.190 nan 0.000 0.467 107 L N 0.962 122.178 121.223 -0.011 0.000 2.479 107 L HA 0.440 4.779 4.340 -0.001 0.000 0.249 107 L C 0.861 177.730 176.870 -0.001 0.000 1.178 107 L CA 0.505 55.342 54.840 -0.006 0.000 0.811 107 L CB 0.573 42.629 42.059 -0.006 0.000 1.187 107 L HN 0.114 nan 8.230 nan 0.000 0.480 108 T N 2.544 117.101 114.554 0.006 0.000 2.752 108 T HA 0.244 4.593 4.350 -0.001 0.000 0.295 108 T C -2.339 172.369 174.700 0.012 0.000 0.923 108 T CA -0.882 61.223 62.100 0.009 0.000 1.112 108 T CB 0.411 69.288 68.868 0.015 0.000 0.884 108 T HN 0.306 nan 8.240 nan 0.000 0.525 109 P HA 0.148 nan 4.420 nan 0.000 0.265 109 P C 0.140 177.440 177.300 0.001 0.000 1.193 109 P CA -0.075 63.013 63.100 -0.020 0.000 0.765 109 P CB 0.532 32.202 31.700 -0.051 0.000 0.823 110 A N 2.406 125.235 122.820 0.014 0.000 2.063 110 A HA 0.060 4.379 4.320 -0.001 0.000 0.211 110 A C 0.669 178.241 177.584 -0.022 0.000 1.177 110 A CA 0.936 52.981 52.037 0.013 0.000 0.759 110 A CB -0.022 18.997 19.000 0.032 0.000 0.857 110 A HN 0.485 nan 8.150 nan 0.000 0.468 111 D N -0.544 119.837 120.400 -0.031 0.000 2.542 111 D HA 0.287 4.927 4.640 -0.001 0.000 0.252 111 D C -0.093 176.163 176.300 -0.072 0.000 1.222 111 D CA -0.214 53.776 54.000 -0.017 0.000 0.895 111 D CB 1.258 42.084 40.800 0.044 0.000 1.207 111 D HN 0.267 nan 8.370 nan 0.000 0.558 112 E N 1.404 121.558 120.200 -0.076 0.000 2.427 112 E HA -0.052 4.298 4.350 -0.001 0.000 0.196 112 E C 0.606 177.104 176.600 -0.169 0.000 1.028 112 E CA 0.732 57.069 56.400 -0.106 0.000 0.864 112 E CB 0.724 30.378 29.700 -0.076 0.000 0.813 112 E HN 0.541 nan 8.360 nan 0.000 0.514 113 E N -0.798 119.236 120.200 -0.276 0.000 2.364 113 E HA 0.099 4.448 4.350 -0.001 0.000 0.203 113 E C -0.426 175.767 176.600 -0.679 0.000 0.888 113 E CA 0.103 56.148 56.400 -0.592 0.000 0.989 113 E CB 0.588 29.648 29.700 -1.066 0.000 0.985 113 E HN -0.000 nan 8.360 nan 0.000 0.499 114 F N 0.970 120.941 119.950 0.034 0.000 2.507 114 F HA 0.353 4.880 4.527 -0.001 0.000 0.328 114 F C 0.403 176.244 175.800 0.068 0.000 1.136 114 F CA -0.954 57.087 58.000 0.069 0.000 0.930 114 F CB 1.047 40.063 39.000 0.026 0.000 1.166 114 F HN -0.112 nan 8.300 nan 0.000 0.436 115 H N 2.449 121.599 119.070 0.133 0.000 2.597 115 H HA 0.395 4.950 4.556 -0.002 0.000 0.370 115 H C 0.173 175.540 175.328 0.066 0.000 1.281 115 H CA -0.579 55.508 56.048 0.066 0.000 1.422 115 H CB 1.446 31.213 29.762 0.009 0.000 1.524 115 H HN 0.444 nan 8.280 nan 0.000 0.607 116 I N 1.264 121.908 120.570 0.123 0.000 2.752 116 I HA -0.168 4.001 4.170 -0.001 0.000 0.287 116 I C 0.821 176.944 176.117 0.011 0.000 1.188 116 I CA 0.347 61.688 61.300 0.068 0.000 1.427 116 I CB 0.154 38.098 38.000 -0.093 0.000 1.365 116 I HN 0.473 nan 8.210 nan 0.000 0.585 117 D N 6.093 126.565 120.400 0.119 0.000 2.455 117 D HA 0.045 4.684 4.640 -0.001 0.000 0.234 117 D C 0.836 177.195 176.300 0.098 0.000 1.224 117 D CA 0.133 54.184 54.000 0.085 0.000 0.999 117 D CB 0.456 41.317 40.800 0.101 0.000 1.072 117 D HN 0.343 nan 8.370 nan 0.000 0.514 118 K N 1.653 121.950 120.400 -0.172 0.000 2.365 118 K HA -0.004 4.315 4.320 -0.001 0.000 0.199 118 K C 1.779 178.398 176.600 0.032 0.000 1.045 118 K CA 0.461 56.497 56.287 -0.418 0.000 0.962 118 K CB 0.366 32.331 32.500 -0.893 0.000 0.759 118 K HN 0.268 nan 8.250 nan 0.000 0.469 119 R N 0.612 121.150 120.500 0.063 0.000 2.193 119 R HA -0.084 4.255 4.340 -0.001 0.000 0.229 119 R C 1.551 177.934 176.300 0.139 0.000 1.110 119 R CA 0.840 56.994 56.100 0.090 0.000 0.988 119 R CB 0.003 30.333 30.300 0.050 0.000 0.871 119 R HN 0.179 nan 8.270 nan 0.000 0.458 120 Q N -0.443 119.480 119.800 0.206 0.000 2.444 120 Q HA 0.085 4.424 4.340 -0.001 0.000 0.206 120 Q C -0.189 175.823 176.000 0.020 0.000 0.948 120 Q CA 0.619 56.482 55.803 0.101 0.000 0.946 120 Q CB 0.229 29.014 28.738 0.079 0.000 1.027 120 Q HN 0.208 nan 8.270 nan 0.000 0.513 121 F N -0.382 119.622 119.950 0.092 0.000 2.470 121 F HA 0.145 4.672 4.527 -0.001 0.000 0.329 121 F C 1.781 177.629 175.800 0.081 0.000 1.072 121 F CA -0.363 57.712 58.000 0.125 0.000 0.989 121 F CB 1.567 40.758 39.000 0.317 0.000 1.193 121 F HN -0.177 nan 8.300 nan 0.000 0.481 122 T N 0.428 115.093 114.554 0.186 0.000 2.937 122 T HA -0.012 4.337 4.350 -0.001 0.000 0.260 122 T C 0.673 175.423 174.700 0.084 0.000 1.051 122 T CA 0.449 62.612 62.100 0.105 0.000 1.141 122 T CB -0.149 68.742 68.868 0.037 0.000 0.879 122 T HN 0.291 nan 8.240 nan 0.000 0.459 123 V N 4.641 124.611 119.914 0.094 0.000 2.655 123 V HA 0.343 4.462 4.120 -0.001 0.000 0.300 123 V C -2.136 173.888 176.094 -0.116 0.000 1.044 123 V CA -2.029 60.228 62.300 -0.072 0.000 1.095 123 V CB 0.909 32.643 31.823 -0.147 0.000 0.952 123 V HN 0.422 nan 8.190 nan 0.000 0.485 124 P HA 0.317 nan 4.420 nan 0.000 0.276 124 P C -1.256 175.736 177.300 -0.514 0.000 1.244 124 P CA -0.061 62.774 63.100 -0.442 0.000 0.801 124 P CB 0.574 31.742 31.700 -0.887 0.000 1.006 125 F N -0.240 119.579 119.950 -0.218 0.000 2.532 125 F HA 0.430 4.956 4.527 -0.001 0.000 0.321 125 F C 0.307 176.251 175.800 0.240 0.000 1.089 125 F CA -1.084 56.923 58.000 0.011 0.000 0.926 125 F CB 2.205 41.167 39.000 -0.063 0.000 1.168 125 F HN 0.028 nan 8.300 nan 0.000 0.459 126 V N 3.026 123.191 119.914 0.419 0.000 2.547 126 V HA 0.667 4.786 4.120 -0.001 0.000 0.299 126 V C -0.990 175.202 176.094 0.164 0.000 1.040 126 V CA -0.388 62.059 62.300 0.245 0.000 0.913 126 V CB 1.197 33.089 31.823 0.115 0.000 0.992 126 V HN 0.921 nan 8.190 nan 0.000 0.449 127 C N 3.965 123.327 119.300 0.104 0.000 2.889 127 C HA 0.863 5.322 4.460 -0.001 0.000 0.307 127 C C 0.650 175.651 174.990 0.020 0.000 1.251 127 C CA -0.524 58.535 59.018 0.068 0.000 1.593 127 C CB 1.469 29.248 27.740 0.065 0.000 2.104 127 C HN 1.138 nan 8.230 nan 0.000 0.476 128 G N -0.282 108.522 108.800 0.006 0.000 2.451 128 G HA2 0.672 4.631 3.960 -0.001 0.000 0.303 128 G HA3 0.672 4.631 3.960 -0.001 0.000 0.303 128 G C -0.528 174.354 174.900 -0.030 0.000 1.166 128 G CA -0.094 44.995 45.100 -0.018 0.000 0.884 128 G HN 1.426 nan 8.290 nan 0.000 0.514 129 C N -0.450 118.817 119.300 -0.054 0.000 3.307 129 C HA 0.741 5.200 4.460 -0.001 0.000 0.333 129 C C 0.532 175.408 174.990 -0.189 0.000 1.291 129 C CA -1.038 57.923 59.018 -0.096 0.000 1.273 129 C CB 1.487 29.195 27.740 -0.054 0.000 1.580 129 C HN 0.830 nan 8.230 nan 0.000 0.481 130 R N 0.492 120.838 120.500 -0.258 0.000 2.469 130 R HA 0.358 4.697 4.340 -0.001 0.000 0.250 130 R C -0.699 175.526 176.300 -0.125 0.000 0.909 130 R CA 0.581 56.425 56.100 -0.426 0.000 1.050 130 R CB 0.461 30.434 30.300 -0.544 0.000 1.256 130 R HN 0.964 nan 8.270 nan 0.000 0.550 131 D N -2.032 118.324 120.400 -0.075 0.000 2.665 131 D HA 0.008 4.647 4.640 -0.001 0.000 0.287 131 D C 0.124 176.410 176.300 -0.022 0.000 1.266 131 D CA -0.805 53.180 54.000 -0.024 0.000 0.830 131 D CB 0.460 41.248 40.800 -0.020 0.000 1.356 131 D HN -0.223 nan 8.370 nan 0.000 0.437 132 L N 0.737 121.955 121.223 -0.009 0.000 2.141 132 L HA 0.241 4.580 4.340 -0.001 0.000 0.209 132 L C 2.108 178.968 176.870 -0.017 0.000 1.094 132 L CA 2.424 57.259 54.840 -0.008 0.000 0.763 132 L CB -0.917 41.141 42.059 -0.001 0.000 0.908 132 L HN 0.751 nan 8.230 nan 0.000 0.437 133 G N -1.165 107.622 108.800 -0.021 0.000 2.459 133 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 133 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 133 G C 1.511 176.385 174.900 -0.043 0.000 1.183 133 G CA 0.773 45.856 45.100 -0.028 0.000 0.776 133 G HN 0.465 nan 8.290 nan 0.000 0.552 134 E N 0.303 120.471 120.200 -0.054 0.000 2.051 134 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 134 E C 2.993 179.549 176.600 -0.074 0.000 0.991 134 E CA 0.786 57.140 56.400 -0.077 0.000 0.799 134 E CB -0.193 29.456 29.700 -0.084 0.000 0.748 134 E HN 0.375 nan 8.360 nan 0.000 0.449 135 A N 1.333 124.124 122.820 -0.048 0.000 1.883 135 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 135 A C 2.356 179.922 177.584 -0.029 0.000 1.186 135 A CA 2.007 54.026 52.037 -0.030 0.000 0.624 135 A CB -0.654 18.341 19.000 -0.008 0.000 0.822 135 A HN 0.333 nan 8.150 nan 0.000 0.444 136 A N -0.555 122.249 122.820 -0.028 0.000 1.930 136 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 136 A C 2.236 179.797 177.584 -0.037 0.000 1.175 136 A CA 1.364 53.387 52.037 -0.023 0.000 0.627 136 A CB -0.414 18.576 19.000 -0.017 0.000 0.815 136 A HN 0.554 nan 8.150 nan 0.000 0.443 137 R N -0.900 119.566 120.500 -0.058 0.000 2.092 137 R HA -0.044 4.295 4.340 -0.001 0.000 0.231 137 R C 2.305 178.545 176.300 -0.100 0.000 1.119 137 R CA 1.078 57.131 56.100 -0.077 0.000 0.970 137 R CB -0.236 30.003 30.300 -0.102 0.000 0.864 137 R HN 0.318 nan 8.270 nan 0.000 0.440 138 R N 0.783 121.213 120.500 -0.116 0.000 2.075 138 R HA -0.046 4.293 4.340 -0.001 0.000 0.232 138 R C 2.258 178.524 176.300 -0.057 0.000 1.126 138 R CA 1.152 57.183 56.100 -0.115 0.000 0.963 138 R CB -0.627 29.616 30.300 -0.095 0.000 0.858 138 R HN 0.280 nan 8.270 nan 0.000 0.435 139 I N 0.868 121.419 120.570 -0.031 0.000 2.163 139 I HA -0.264 3.905 4.170 -0.001 0.000 0.243 139 I C 2.447 178.555 176.117 -0.015 0.000 1.085 139 I CA 1.546 62.840 61.300 -0.010 0.000 1.347 139 I CB -0.434 37.567 38.000 0.002 0.000 1.044 139 I HN 0.089 nan 8.210 nan 0.000 0.408 140 A N 0.166 122.973 122.820 -0.022 0.000 2.070 140 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 140 A C 2.075 179.647 177.584 -0.020 0.000 1.159 140 A CA 1.441 53.468 52.037 -0.017 0.000 0.656 140 A CB -0.545 18.445 19.000 -0.016 0.000 0.800 140 A HN 0.489 nan 8.150 nan 0.000 0.453 141 E N -1.654 118.524 120.200 -0.038 0.000 2.427 141 E HA 0.230 4.580 4.350 -0.001 0.000 0.196 141 E C 1.120 177.686 176.600 -0.057 0.000 1.028 141 E CA 0.373 56.747 56.400 -0.043 0.000 0.864 141 E CB -0.049 29.613 29.700 -0.065 0.000 0.813 141 E HN 0.731 nan 8.360 nan 0.000 0.514 142 G N 0.710 109.485 108.800 -0.041 0.000 2.154 142 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.186 142 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.186 142 G C 0.335 175.224 174.900 -0.018 0.000 1.000 142 G CA -0.248 44.836 45.100 -0.027 0.000 0.664 142 G HN 0.438 nan 8.290 nan 0.000 0.513 143 A N 0.172 122.982 122.820 -0.016 0.000 2.520 143 A HA 0.638 4.957 4.320 -0.001 0.000 0.235 143 A C 1.380 179.021 177.584 0.095 0.000 1.065 143 A CA 1.398 53.469 52.037 0.056 0.000 0.764 143 A CB 0.441 19.474 19.000 0.054 0.000 1.002 143 A HN 0.955 nan 8.150 nan 0.000 0.502 144 S N 0.372 116.169 115.700 0.161 0.000 2.523 144 S HA 0.314 4.784 4.470 -0.001 0.000 0.217 144 S C 0.250 174.970 174.600 0.200 0.000 0.996 144 S CA 0.226 58.521 58.200 0.158 0.000 0.921 144 S CB -0.176 63.107 63.200 0.138 0.000 0.829 144 S HN 0.763 nan 8.310 nan 0.000 0.495 145 M N 0.986 120.709 119.600 0.205 0.000 2.534 145 M HA 0.466 4.945 4.480 -0.001 0.000 0.280 145 M C -2.449 173.911 176.300 0.101 0.000 1.217 145 M CA -0.553 54.823 55.300 0.126 0.000 0.893 145 M CB 1.452 34.089 32.600 0.062 0.000 1.730 145 M HN 0.006 nan 8.290 nan 0.000 0.483 146 L N 2.530 123.800 121.223 0.078 0.000 2.333 146 L HA 0.761 5.100 4.340 -0.001 0.000 0.263 146 L C -0.852 176.094 176.870 0.127 0.000 1.014 146 L CA -0.870 54.020 54.840 0.084 0.000 0.820 146 L CB 2.537 44.639 42.059 0.072 0.000 1.352 146 L HN 0.781 nan 8.230 nan 0.000 0.421 147 R N -1.259 119.301 120.500 0.100 0.000 2.799 147 R HA 0.637 4.976 4.340 -0.001 0.000 0.270 147 R C -0.862 175.491 176.300 0.089 0.000 1.010 147 R CA -0.835 55.351 56.100 0.144 0.000 0.916 147 R CB 1.318 31.645 30.300 0.044 0.000 1.228 147 R HN 0.571 nan 8.270 nan 0.000 0.469 148 T N -0.994 113.637 114.554 0.130 0.000 2.900 148 T HA 0.157 4.506 4.350 -0.001 0.000 0.307 148 T C 0.774 175.542 174.700 0.113 0.000 1.065 148 T CA -0.627 61.562 62.100 0.149 0.000 1.105 148 T CB 0.995 69.995 68.868 0.219 0.000 0.979 148 T HN 0.653 nan 8.240 nan 0.000 0.544 149 K N 1.633 122.108 120.400 0.125 0.000 2.097 149 K HA 0.116 4.435 4.320 -0.001 0.000 0.205 149 K C 1.660 178.375 176.600 0.190 0.000 1.050 149 K CA 0.718 57.066 56.287 0.101 0.000 0.938 149 K CB -0.999 31.501 32.500 -0.000 0.000 0.718 149 K HN 0.992 nan 8.250 nan 0.000 0.442 150 G N 1.958 110.966 108.800 0.347 0.000 2.591 150 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.278 150 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.278 150 G C -0.485 174.465 174.900 0.084 0.000 1.293 150 G CA 0.097 45.254 45.100 0.094 0.000 0.930 150 G HN 0.404 nan 8.290 nan 0.000 0.562 151 E N 0.841 121.056 120.200 0.026 0.000 2.873 151 E HA 0.420 4.769 4.350 -0.001 0.000 0.232 151 E C -2.563 174.049 176.600 0.021 0.000 1.123 151 E CA -1.757 54.659 56.400 0.027 0.000 0.809 151 E CB 1.269 30.974 29.700 0.008 0.000 1.366 151 E HN 0.266 nan 8.360 nan 0.000 0.400 152 P HA 0.077 nan 4.420 nan 0.000 0.267 152 P C 0.685 177.997 177.300 0.019 0.000 1.200 152 P CA 0.887 63.998 63.100 0.018 0.000 0.772 152 P CB 0.822 32.527 31.700 0.009 0.000 0.855 153 G N 1.572 110.385 108.800 0.023 0.000 2.225 153 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.254 153 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.254 153 G C 0.944 175.857 174.900 0.023 0.000 0.988 153 G CA 0.684 45.798 45.100 0.023 0.000 0.625 153 G HN 0.655 nan 8.290 nan 0.000 0.527 154 T N -2.179 112.387 114.554 0.020 0.000 3.037 154 T HA 0.429 4.778 4.350 -0.001 0.000 0.252 154 T C 2.503 177.215 174.700 0.020 0.000 1.073 154 T CA 1.672 63.782 62.100 0.017 0.000 1.091 154 T CB 0.269 69.144 68.868 0.012 0.000 0.935 154 T HN 2.192 nan 8.240 nan 0.000 0.488 155 G N 1.672 110.487 108.800 0.026 0.000 2.155 155 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.257 155 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.257 155 G C -0.063 174.850 174.900 0.021 0.000 0.983 155 G CA 0.128 45.246 45.100 0.030 0.000 0.676 155 G HN 0.788 nan 8.290 nan 0.000 0.528 156 N N 0.371 119.079 118.700 0.012 0.000 2.446 156 N HA 0.489 5.228 4.740 -0.001 0.000 0.265 156 N C 1.501 177.007 175.510 -0.006 0.000 0.975 156 N CA -0.610 52.441 53.050 0.002 0.000 0.928 156 N CB 0.756 39.241 38.487 -0.003 0.000 1.160 156 N HN 0.468 nan 8.380 nan 0.000 0.495 157 I N 1.245 121.810 120.570 -0.007 0.000 3.564 157 I HA 0.065 4.234 4.170 -0.001 0.000 0.294 157 I C 1.557 177.647 176.117 -0.045 0.000 1.289 157 I CA 0.006 61.296 61.300 -0.017 0.000 1.325 157 I CB 0.028 38.025 38.000 -0.005 0.000 1.039 157 I HN 0.209 nan 8.210 nan 0.000 0.474 158 V N 2.004 121.890 119.914 -0.047 0.000 2.324 158 V HA -0.256 3.864 4.120 -0.001 0.000 0.250 158 V C 2.662 178.679 176.094 -0.127 0.000 1.060 158 V CA 2.295 64.556 62.300 -0.064 0.000 1.042 158 V CB -0.314 31.483 31.823 -0.044 0.000 0.650 158 V HN 0.516 nan 8.190 nan 0.000 0.450 159 E N 0.000 120.098 120.200 -0.170 0.000 2.107 159 E HA -0.047 4.302 4.350 -0.001 0.000 0.191 159 E C 2.281 178.525 176.600 -0.594 0.000 0.982 159 E CA 1.319 57.494 56.400 -0.374 0.000 0.809 159 E CB -0.657 28.883 29.700 -0.267 0.000 0.756 159 E HN 0.663 nan 8.360 nan 0.000 0.459 160 A N 1.150 123.809 122.820 -0.269 0.000 1.908 160 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 160 A C 2.605 180.128 177.584 -0.103 0.000 1.181 160 A CA 1.457 53.413 52.037 -0.136 0.000 0.627 160 A CB -0.700 18.289 19.000 -0.018 0.000 0.818 160 A HN 0.131 nan 8.150 nan 0.000 0.445 161 V N 0.089 119.945 119.914 -0.097 0.000 2.295 161 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 161 V C 2.672 178.734 176.094 -0.054 0.000 1.049 161 V CA 2.410 64.680 62.300 -0.050 0.000 1.024 161 V CB -0.821 30.982 31.823 -0.034 0.000 0.648 161 V HN 0.749 nan 8.190 nan 0.000 0.447 162 R N -0.301 120.129 120.500 -0.117 0.000 2.083 162 R HA -0.206 4.133 4.340 -0.001 0.000 0.237 162 R C 2.247 178.569 176.300 0.037 0.000 1.137 162 R CA 2.263 58.320 56.100 -0.071 0.000 0.951 162 R CB -0.512 29.716 30.300 -0.120 0.000 0.851 162 R HN 0.708 nan 8.270 nan 0.000 0.434 163 H N -1.083 117.995 119.070 0.013 0.000 2.357 163 H HA -0.096 4.460 4.556 -0.001 0.000 0.301 163 H C 1.978 177.314 175.328 0.015 0.000 1.082 163 H CA 1.251 57.307 56.048 0.014 0.000 1.342 163 H CB -0.024 29.748 29.762 0.016 0.000 1.389 163 H HN 0.195 nan 8.280 nan 0.000 0.511 164 M N 0.737 120.410 119.600 0.120 0.000 2.156 164 M HA -0.087 4.392 4.480 -0.001 0.000 0.264 164 M C 2.011 178.337 176.300 0.043 0.000 1.067 164 M CA 1.295 56.637 55.300 0.070 0.000 1.131 164 M CB -0.003 32.622 32.600 0.040 0.000 1.368 164 M HN -0.029 nan 8.290 nan 0.000 0.416 165 R N 0.117 120.637 120.500 0.034 0.000 2.103 165 R HA -0.184 4.155 4.340 -0.001 0.000 0.242 165 R C 2.247 178.565 176.300 0.030 0.000 1.142 165 R CA 1.687 57.800 56.100 0.023 0.000 0.960 165 R CB -0.829 29.482 30.300 0.018 0.000 0.858 165 R HN 0.330 nan 8.270 nan 0.000 0.439 166 K N 0.522 120.952 120.400 0.050 0.000 2.007 166 K HA -0.025 4.294 4.320 -0.001 0.000 0.206 166 K C 2.019 178.640 176.600 0.035 0.000 1.047 166 K CA 1.044 57.359 56.287 0.046 0.000 0.937 166 K CB -0.458 32.083 32.500 0.067 0.000 0.718 166 K HN -0.090 nan 8.250 nan 0.000 0.438 167 V N 1.948 121.888 119.914 0.043 0.000 2.287 167 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 167 V C 1.858 177.966 176.094 0.023 0.000 1.053 167 V CA 2.170 64.488 62.300 0.030 0.000 1.027 167 V CB -0.668 31.178 31.823 0.039 0.000 0.646 167 V HN 0.403 nan 8.190 nan 0.000 0.447 168 N N 0.113 118.826 118.700 0.021 0.000 2.270 168 N HA -0.023 4.716 4.740 -0.001 0.000 0.181 168 N C 1.821 177.335 175.510 0.006 0.000 1.016 168 N CA 1.414 54.470 53.050 0.010 0.000 0.870 168 N CB -0.442 38.044 38.487 -0.000 0.000 0.979 168 N HN 0.476 nan 8.380 nan 0.000 0.431 169 A N 1.057 123.882 122.820 0.008 0.000 1.902 169 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 169 A C 2.122 179.710 177.584 0.008 0.000 1.181 169 A CA 1.227 53.268 52.037 0.006 0.000 0.623 169 A CB -0.518 18.488 19.000 0.009 0.000 0.818 169 A HN 0.308 nan 8.150 nan 0.000 0.443 170 Q N -0.640 119.166 119.800 0.010 0.000 2.119 170 Q HA -0.070 4.269 4.340 -0.001 0.000 0.201 170 Q C 2.001 178.006 176.000 0.008 0.000 0.972 170 Q CA 1.337 57.145 55.803 0.008 0.000 0.847 170 Q CB -0.285 28.458 28.738 0.009 0.000 0.903 170 Q HN 0.742 nan 8.270 nan 0.000 0.433 171 I N 0.442 121.017 120.570 0.009 0.000 2.179 171 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 171 I C 2.336 178.457 176.117 0.007 0.000 1.088 171 I CA 1.276 62.582 61.300 0.009 0.000 1.357 171 I CB -0.219 37.788 38.000 0.012 0.000 1.051 171 I HN 0.143 nan 8.210 nan 0.000 0.409 172 R N 0.626 121.130 120.500 0.006 0.000 2.105 172 R HA -0.241 4.098 4.340 -0.001 0.000 0.239 172 R C 2.309 178.612 176.300 0.005 0.000 1.135 172 R CA 1.614 57.717 56.100 0.004 0.000 0.967 172 R CB -0.391 29.910 30.300 0.002 0.000 0.861 172 R HN 0.358 nan 8.270 nan 0.000 0.442 173 K N 0.849 121.252 120.400 0.005 0.000 2.025 173 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 173 K C 1.986 178.589 176.600 0.005 0.000 1.049 173 K CA 1.168 57.458 56.287 0.005 0.000 0.933 173 K CB 0.033 32.536 32.500 0.005 0.000 0.714 173 K HN -0.039 nan 8.250 nan 0.000 0.438 174 V N 1.010 120.927 119.914 0.006 0.000 2.332 174 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 174 V C 2.335 178.433 176.094 0.006 0.000 1.055 174 V CA 1.662 63.965 62.300 0.006 0.000 1.038 174 V CB -0.210 31.616 31.823 0.006 0.000 0.651 174 V HN 0.204 nan 8.190 nan 0.000 0.450 175 V N 0.365 120.283 119.914 0.007 0.000 2.407 175 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 175 V C 2.058 178.156 176.094 0.007 0.000 1.055 175 V CA 2.319 64.623 62.300 0.008 0.000 1.049 175 V CB -0.711 31.117 31.823 0.008 0.000 0.662 175 V HN 0.595 nan 8.190 nan 0.000 0.455 176 N N -0.426 118.277 118.700 0.006 0.000 2.236 176 N HA 0.131 4.870 4.740 -0.001 0.000 0.196 176 N C 0.534 176.047 175.510 0.005 0.000 1.114 176 N CA -0.069 52.984 53.050 0.006 0.000 0.859 176 N CB 0.017 38.507 38.487 0.006 0.000 0.982 176 N HN 0.652 nan 8.380 nan 0.000 0.493 177 M N -0.764 118.839 119.600 0.005 0.000 2.227 177 M HA 0.412 4.891 4.480 -0.001 0.000 0.316 177 M C 0.089 176.392 176.300 0.004 0.000 1.144 177 M CA -0.396 54.907 55.300 0.005 0.000 1.121 177 M CB 0.808 33.411 32.600 0.004 0.000 1.440 177 M HN -0.235 nan 8.290 nan 0.000 0.473 178 S N 1.800 117.502 115.700 0.004 0.000 2.563 178 S HA -0.052 4.417 4.470 -0.001 0.000 0.294 178 S C 0.852 175.454 174.600 0.004 0.000 1.279 178 S CA -0.034 58.169 58.200 0.004 0.000 1.069 178 S CB 0.743 63.946 63.200 0.003 0.000 0.828 178 S HN 0.887 nan 8.310 nan 0.000 0.497 179 E N 2.934 123.136 120.200 0.004 0.000 2.085 179 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 179 E C 1.354 177.956 176.600 0.003 0.000 0.994 179 E CA 1.950 58.352 56.400 0.004 0.000 0.801 179 E CB -0.171 29.532 29.700 0.004 0.000 0.743 179 E HN 0.788 nan 8.360 nan 0.000 0.453 180 D N -0.187 120.215 120.400 0.003 0.000 2.378 180 D HA -0.154 4.486 4.640 -0.001 0.000 0.222 180 D C 0.915 177.217 176.300 0.003 0.000 0.980 180 D CA 0.742 54.744 54.000 0.003 0.000 0.907 180 D CB -0.299 40.503 40.800 0.003 0.000 0.899 180 D HN 0.429 nan 8.370 nan 0.000 0.527 181 E N -0.414 119.788 120.200 0.003 0.000 2.472 181 E HA 0.176 4.525 4.350 -0.001 0.000 0.196 181 E C 1.939 178.540 176.600 0.002 0.000 1.033 181 E CA -0.227 56.175 56.400 0.002 0.000 0.886 181 E CB 0.270 29.972 29.700 0.003 0.000 0.944 181 E HN 0.279 nan 8.360 nan 0.000 0.492 182 L N 0.445 121.669 121.223 0.003 0.000 2.141 182 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 182 L C 2.288 179.159 176.870 0.002 0.000 1.094 182 L CA 0.692 55.534 54.840 0.002 0.000 0.763 182 L CB -0.270 41.790 42.059 0.003 0.000 0.908 182 L HN 0.075 nan 8.230 nan 0.000 0.437 183 V N 0.175 120.089 119.914 0.002 0.000 2.307 183 V HA -0.268 3.851 4.120 -0.001 0.000 0.245 183 V C 2.746 178.840 176.094 0.001 0.000 1.045 183 V CA 1.830 64.130 62.300 0.001 0.000 1.024 183 V CB -0.685 31.139 31.823 0.001 0.000 0.651 183 V HN 0.473 nan 8.190 nan 0.000 0.449 184 A N -0.229 122.592 122.820 0.001 0.000 1.933 184 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 184 A C 2.161 179.745 177.584 0.000 0.000 1.175 184 A CA 1.997 54.034 52.037 0.001 0.000 0.628 184 A CB -0.469 18.531 19.000 0.001 0.000 0.814 184 A HN 0.566 nan 8.150 nan 0.000 0.444 185 E N 0.320 120.521 120.200 0.001 0.000 2.077 185 E HA -0.056 4.293 4.350 -0.001 0.000 0.193 185 E C 1.982 178.581 176.600 -0.001 0.000 0.989 185 E CA 1.535 57.935 56.400 0.000 0.000 0.800 185 E CB -0.429 29.272 29.700 0.001 0.000 0.746 185 E HN 0.471 nan 8.360 nan 0.000 0.452 186 A N 0.875 123.694 122.820 -0.001 0.000 1.930 186 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 186 A C 2.160 179.742 177.584 -0.004 0.000 1.175 186 A CA 1.692 53.727 52.037 -0.003 0.000 0.627 186 A CB -0.551 18.448 19.000 -0.002 0.000 0.815 186 A HN 0.231 nan 8.150 nan 0.000 0.443 187 K N -0.548 119.850 120.400 -0.002 0.000 2.032 187 K HA -0.284 4.035 4.320 -0.001 0.000 0.209 187 K C 2.339 178.937 176.600 -0.004 0.000 1.048 187 K CA 2.014 58.300 56.287 -0.003 0.000 0.927 187 K CB -0.172 32.327 32.500 -0.001 0.000 0.712 187 K HN 0.495 nan 8.250 nan 0.000 0.441 188 Q N 1.042 120.840 119.800 -0.003 0.000 2.084 188 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 188 Q C 1.833 177.830 176.000 -0.005 0.000 0.978 188 Q CA 1.653 57.454 55.803 -0.003 0.000 0.844 188 Q CB -0.247 28.490 28.738 -0.002 0.000 0.898 188 Q HN 0.439 nan 8.270 nan 0.000 0.426 189 L N -0.680 120.540 121.223 -0.006 0.000 2.465 189 L HA 0.146 4.486 4.340 -0.001 0.000 0.224 189 L C 1.332 178.194 176.870 -0.013 0.000 1.145 189 L CA 0.446 55.281 54.840 -0.008 0.000 0.834 189 L CB -0.619 41.435 42.059 -0.008 0.000 0.944 189 L HN 0.595 nan 8.230 nan 0.000 0.451 190 G N 0.641 109.434 108.800 -0.012 0.000 2.225 190 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.267 190 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.267 190 G C 0.286 175.175 174.900 -0.018 0.000 1.024 190 G CA 0.286 45.378 45.100 -0.015 0.000 0.784 190 G HN 0.536 nan 8.290 nan 0.000 0.507 191 A N -0.105 122.707 122.820 -0.014 0.000 2.304 191 A HA 0.817 5.136 4.320 -0.001 0.000 0.301 191 A C -1.881 175.697 177.584 -0.010 0.000 1.132 191 A CA -1.543 50.486 52.037 -0.015 0.000 0.819 191 A CB 0.895 19.888 19.000 -0.011 0.000 1.094 191 A HN 0.133 nan 8.150 nan 0.000 0.492 192 P HA 0.062 nan 4.420 nan 0.000 0.266 192 P C 0.928 178.226 177.300 -0.003 0.000 1.215 192 P CA -0.043 63.053 63.100 -0.006 0.000 0.763 192 P CB 0.854 32.550 31.700 -0.007 0.000 0.806 193 V N 3.339 123.252 119.914 -0.002 0.000 2.490 193 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 193 V C 2.119 178.214 176.094 0.001 0.000 1.061 193 V CA 2.173 64.473 62.300 0.000 0.000 1.064 193 V CB -0.697 31.127 31.823 0.001 0.000 0.670 193 V HN 0.475 nan 8.190 nan 0.000 0.461 194 E N -0.076 120.125 120.200 0.002 0.000 2.150 194 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 194 E C 1.957 178.560 176.600 0.004 0.000 0.985 194 E CA 1.761 58.163 56.400 0.003 0.000 0.814 194 E CB -0.387 29.316 29.700 0.003 0.000 0.752 194 E HN 0.493 nan 8.360 nan 0.000 0.466 195 V N 0.691 120.606 119.914 0.003 0.000 2.427 195 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 195 V C 2.442 178.539 176.094 0.005 0.000 1.051 195 V CA 1.453 63.756 62.300 0.004 0.000 1.048 195 V CB -0.485 31.339 31.823 0.001 0.000 0.666 195 V HN 0.291 nan 8.190 nan 0.000 0.456 196 L N -0.532 120.693 121.223 0.003 0.000 2.093 196 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 196 L C 2.774 179.647 176.870 0.006 0.000 1.085 196 L CA 1.564 56.406 54.840 0.004 0.000 0.755 196 L CB -0.603 41.458 42.059 0.003 0.000 0.904 196 L HN 0.254 nan 8.230 nan 0.000 0.435 197 R N -0.104 120.400 120.500 0.006 0.000 2.092 197 R HA -0.188 4.152 4.340 -0.001 0.000 0.231 197 R C 2.224 178.529 176.300 0.008 0.000 1.119 197 R CA 1.215 57.319 56.100 0.006 0.000 0.970 197 R CB -0.116 30.187 30.300 0.006 0.000 0.864 197 R HN 0.197 nan 8.270 nan 0.000 0.440 198 E N 1.131 121.337 120.200 0.009 0.000 2.072 198 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 198 E C 1.689 178.297 176.600 0.013 0.000 0.985 198 E CA 1.128 57.535 56.400 0.012 0.000 0.801 198 E CB -0.111 29.597 29.700 0.013 0.000 0.750 198 E HN 0.245 nan 8.360 nan 0.000 0.452 199 I N 0.532 121.110 120.570 0.013 0.000 2.208 199 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 199 I C 2.527 178.652 176.117 0.012 0.000 1.097 199 I CA 1.575 62.883 61.300 0.014 0.000 1.363 199 I CB -0.291 37.717 38.000 0.012 0.000 1.051 199 I HN 0.122 nan 8.210 nan 0.000 0.413 200 K N 0.983 121.390 120.400 0.010 0.000 2.057 200 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 200 K C 2.382 178.988 176.600 0.010 0.000 1.050 200 K CA 1.237 57.530 56.287 0.010 0.000 0.935 200 K CB -0.067 32.437 32.500 0.008 0.000 0.715 200 K HN 0.100 nan 8.250 nan 0.000 0.439 201 R N 0.394 120.901 120.500 0.011 0.000 2.081 201 R HA -0.062 4.277 4.340 -0.001 0.000 0.235 201 R C 2.138 178.445 176.300 0.013 0.000 1.131 201 R CA 1.438 57.545 56.100 0.011 0.000 0.960 201 R CB -0.125 30.182 30.300 0.011 0.000 0.856 201 R HN 0.239 nan 8.270 nan 0.000 0.436 202 L N -1.173 120.059 121.223 0.015 0.000 2.341 202 L HA 0.139 4.478 4.340 -0.001 0.000 0.214 202 L C 1.443 178.323 176.870 0.017 0.000 1.115 202 L CA 0.728 55.579 54.840 0.017 0.000 0.820 202 L CB 0.080 42.151 42.059 0.020 0.000 0.944 202 L HN 0.622 nan 8.230 nan 0.000 0.452 203 G N 1.134 109.943 108.800 0.015 0.000 2.179 203 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.260 203 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.260 203 G C 0.330 175.239 174.900 0.016 0.000 0.977 203 G CA 0.546 45.654 45.100 0.014 0.000 0.641 203 G HN 0.559 nan 8.290 nan 0.000 0.533 204 R N -2.026 118.485 120.500 0.018 0.000 2.789 204 R HA 0.644 4.983 4.340 -0.001 0.000 0.279 204 R C -0.505 175.810 176.300 0.025 0.000 1.010 204 R CA -1.248 54.864 56.100 0.021 0.000 0.855 204 R CB 0.267 30.582 30.300 0.024 0.000 1.312 204 R HN 0.204 nan 8.270 nan 0.000 0.479 205 L N 1.721 122.962 121.223 0.030 0.000 2.483 205 L HA 0.181 4.520 4.340 -0.001 0.000 0.276 205 L C -1.241 175.651 176.870 0.037 0.000 1.213 205 L CA -1.488 53.372 54.840 0.034 0.000 0.843 205 L CB 0.672 42.756 42.059 0.042 0.000 1.107 205 L HN 0.642 nan 8.230 nan 0.000 0.487 206 P HA -0.005 nan 4.420 nan 0.000 0.245 206 P C -0.325 177.003 177.300 0.048 0.000 1.212 206 P CA 0.509 63.632 63.100 0.038 0.000 0.774 206 P CB 0.040 31.759 31.700 0.032 0.000 0.999 207 V N -3.343 116.605 119.914 0.056 0.000 3.130 207 V HA 0.609 4.728 4.120 -0.001 0.000 0.310 207 V C 0.151 176.292 176.094 0.079 0.000 1.158 207 V CA -1.564 60.778 62.300 0.069 0.000 1.029 207 V CB 1.749 33.616 31.823 0.074 0.000 1.057 207 V HN -0.122 nan 8.190 nan 0.000 0.436 208 V N 0.373 120.339 119.914 0.086 0.000 3.051 208 V HA 0.629 4.748 4.120 -0.001 0.000 0.306 208 V C -0.157 176.029 176.094 0.154 0.000 1.083 208 V CA 0.057 62.435 62.300 0.129 0.000 1.104 208 V CB 1.128 33.053 31.823 0.171 0.000 1.027 208 V HN 1.188 nan 8.190 nan 0.000 0.483 209 N N 2.418 121.265 118.700 0.246 0.000 2.504 209 N HA 0.477 5.216 4.740 -0.001 0.000 0.280 209 N C -1.590 174.168 175.510 0.414 0.000 1.052 209 N CA -0.501 52.699 53.050 0.250 0.000 0.887 209 N CB 0.961 39.534 38.487 0.143 0.000 1.323 209 N HN 0.617 nan 8.380 nan 0.000 0.509 210 F N 1.275 121.291 119.950 0.110 0.000 2.432 210 F HA 0.706 5.232 4.527 -0.001 0.000 0.329 210 F C 0.961 176.856 175.800 0.158 0.000 1.076 210 F CA -1.341 56.730 58.000 0.119 0.000 1.018 210 F CB 1.413 40.511 39.000 0.164 0.000 1.201 210 F HN 0.456 nan 8.300 nan 0.000 0.489 211 A N 1.681 124.632 122.820 0.219 0.000 2.388 211 A HA 0.764 5.083 4.320 -0.001 0.000 0.257 211 A C -0.661 177.082 177.584 0.265 0.000 1.095 211 A CA 0.080 52.221 52.037 0.174 0.000 0.791 211 A CB 0.014 19.051 19.000 0.062 0.000 1.029 211 A HN 1.038 nan 8.150 nan 0.000 0.489 212 A N 0.873 123.808 122.820 0.192 0.000 2.517 212 A HA 0.813 5.133 4.320 -0.001 0.000 0.297 212 A C -0.032 177.601 177.584 0.080 0.000 1.050 212 A CA 0.093 52.224 52.037 0.156 0.000 0.694 212 A CB 0.993 20.012 19.000 0.031 0.000 1.277 212 A HN 2.774 nan 8.150 nan 0.000 0.400 213 G N 0.350 109.190 108.800 0.066 0.000 3.306 213 G HA2 0.541 4.500 3.960 -0.001 0.000 0.672 213 G HA3 0.541 4.500 3.960 -0.001 0.000 0.672 213 G C 1.061 175.981 174.900 0.034 0.000 1.212 213 G CA 0.850 45.974 45.100 0.040 0.000 1.150 213 G HN 2.816 nan 8.290 nan 0.000 0.509 214 G N -0.644 108.176 108.800 0.035 0.000 2.199 214 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.254 214 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.254 214 G C 0.762 175.684 174.900 0.037 0.000 0.982 214 G CA 0.552 45.670 45.100 0.030 0.000 0.632 214 G HN 1.979 nan 8.290 nan 0.000 0.529 215 V N 2.037 121.978 119.914 0.045 0.000 2.425 215 V HA 0.385 4.504 4.120 -0.001 0.000 0.276 215 V C 1.376 177.505 176.094 0.058 0.000 1.017 215 V CA 1.474 63.802 62.300 0.047 0.000 1.062 215 V CB 0.759 32.610 31.823 0.047 0.000 0.997 215 V HN 0.425 nan 8.190 nan 0.000 0.476 216 T N 2.144 116.744 114.554 0.076 0.000 3.138 216 T HA 0.101 4.450 4.350 -0.001 0.000 0.245 216 T C 0.871 175.684 174.700 0.188 0.000 0.982 216 T CA 0.639 62.816 62.100 0.128 0.000 1.134 216 T CB 0.497 69.423 68.868 0.096 0.000 1.032 216 T HN 0.745 nan 8.240 nan 0.000 0.442 217 T N 0.530 115.151 114.554 0.111 0.000 2.927 217 T HA 0.396 4.745 4.350 -0.001 0.000 0.281 217 T C -2.212 172.547 174.700 0.099 0.000 0.998 217 T CA -1.808 60.347 62.100 0.092 0.000 1.019 217 T CB 1.563 70.448 68.868 0.028 0.000 1.061 217 T HN -0.194 nan 8.240 nan 0.000 0.518 218 P HA -0.112 nan 4.420 nan 0.000 0.216 218 P C 1.707 179.052 177.300 0.075 0.000 1.153 218 P CA 1.765 64.916 63.100 0.085 0.000 0.858 218 P CB -0.314 31.430 31.700 0.074 0.000 0.789 219 A N -0.242 122.615 122.820 0.061 0.000 1.940 219 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 219 A C 1.999 179.613 177.584 0.050 0.000 1.176 219 A CA 2.202 54.274 52.037 0.058 0.000 0.631 219 A CB -1.461 17.557 19.000 0.030 0.000 0.814 219 A HN 0.112 nan 8.150 nan 0.000 0.446 220 D N 0.055 120.481 120.400 0.042 0.000 2.123 220 D HA -0.076 4.563 4.640 -0.001 0.000 0.196 220 D C 2.242 178.561 176.300 0.031 0.000 0.992 220 D CA 1.644 55.665 54.000 0.034 0.000 0.833 220 D CB -0.456 40.366 40.800 0.037 0.000 0.954 220 D HN 0.441 nan 8.370 nan 0.000 0.455 221 A N 0.909 123.750 122.820 0.035 0.000 1.898 221 A HA 0.027 4.346 4.320 -0.001 0.000 0.216 221 A C 2.300 179.885 177.584 0.002 0.000 1.181 221 A CA 2.058 54.100 52.037 0.008 0.000 0.620 221 A CB -0.683 18.325 19.000 0.012 0.000 0.819 221 A HN 0.228 nan 8.150 nan 0.000 0.442 222 A N -0.486 122.370 122.820 0.060 0.000 1.933 222 A HA -0.017 4.303 4.320 -0.001 0.000 0.218 222 A C 2.109 179.755 177.584 0.103 0.000 1.175 222 A CA 1.646 53.755 52.037 0.121 0.000 0.628 222 A CB -0.588 18.536 19.000 0.207 0.000 0.814 222 A HN 0.692 nan 8.150 nan 0.000 0.444 223 L N -0.905 120.366 121.223 0.079 0.000 2.083 223 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 223 L C 2.245 179.149 176.870 0.056 0.000 1.083 223 L CA 1.967 56.857 54.840 0.082 0.000 0.752 223 L CB -0.429 41.657 42.059 0.046 0.000 0.899 223 L HN 0.287 nan 8.230 nan 0.000 0.433 224 M N -1.401 118.194 119.600 -0.008 0.000 2.175 224 M HA -0.143 4.336 4.480 -0.001 0.000 0.264 224 M C 2.145 178.362 176.300 -0.139 0.000 1.063 224 M CA 1.405 56.675 55.300 -0.051 0.000 1.119 224 M CB -1.110 31.454 32.600 -0.061 0.000 1.377 224 M HN 0.296 nan 8.290 nan 0.000 0.415 225 M N -1.099 118.352 119.600 -0.248 0.000 2.086 225 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 225 M C 2.233 178.248 176.300 -0.475 0.000 1.067 225 M CA 1.752 56.709 55.300 -0.573 0.000 1.116 225 M CB -1.909 30.044 32.600 -1.078 0.000 1.348 225 M HN 0.341 nan 8.290 nan 0.000 0.407 226 H N 0.737 119.652 119.070 -0.258 0.000 2.390 226 H HA -0.087 4.468 4.556 -0.001 0.000 0.298 226 H C 1.686 176.995 175.328 -0.032 0.000 1.106 226 H CA 1.698 57.733 56.048 -0.021 0.000 1.297 226 H CB -0.162 29.654 29.762 0.090 0.000 1.375 226 H HN 0.329 nan 8.280 nan 0.000 0.509 227 L N -1.096 120.081 121.223 -0.078 0.000 2.599 227 L HA 0.165 4.504 4.340 -0.001 0.000 0.230 227 L C 1.567 178.370 176.870 -0.111 0.000 1.141 227 L CA 0.570 55.347 54.840 -0.104 0.000 0.877 227 L CB 0.204 42.251 42.059 -0.021 0.000 1.009 227 L HN 0.665 nan 8.230 nan 0.000 0.447 228 G N -0.371 108.343 108.800 -0.144 0.000 2.148 228 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.203 228 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.203 228 G C 0.365 175.206 174.900 -0.099 0.000 0.993 228 G CA -0.163 44.870 45.100 -0.112 0.000 0.661 228 G HN 0.437 nan 8.290 nan 0.000 0.518 229 A N 0.029 122.770 122.820 -0.131 0.000 2.406 229 A HA 0.543 4.863 4.320 -0.001 0.000 0.243 229 A C 1.113 178.587 177.584 -0.183 0.000 1.082 229 A CA 0.764 52.729 52.037 -0.121 0.000 0.786 229 A CB 0.328 19.236 19.000 -0.153 0.000 1.029 229 A HN 0.180 nan 8.150 nan 0.000 0.495 230 D N 0.084 120.400 120.400 -0.141 0.000 2.348 230 D HA 0.296 4.935 4.640 -0.001 0.000 0.211 230 D C 0.836 176.775 176.300 -0.602 0.000 0.998 230 D CA 1.550 55.446 54.000 -0.173 0.000 0.873 230 D CB 0.531 41.408 40.800 0.127 0.000 0.925 230 D HN 0.806 nan 8.370 nan 0.000 0.524 231 G N -0.656 107.482 108.800 -1.103 0.000 2.321 231 G HA2 0.350 4.309 3.960 -0.001 0.000 0.296 231 G HA3 0.350 4.309 3.960 -0.001 0.000 0.296 231 G C -1.986 172.166 174.900 -1.248 0.000 1.287 231 G CA -0.511 43.618 45.100 -1.618 0.000 0.846 231 G HN -0.023 nan 8.290 nan 0.000 0.508 232 V N -0.123 119.300 119.914 -0.818 0.000 2.841 232 V HA 0.686 4.806 4.120 -0.001 0.000 0.310 232 V C -1.245 174.872 176.094 0.038 0.000 1.090 232 V CA -0.707 61.482 62.300 -0.185 0.000 0.930 232 V CB 1.936 33.667 31.823 -0.152 0.000 1.014 232 V HN 0.618 nan 8.190 nan 0.000 0.425 233 F N 4.211 124.252 119.950 0.152 0.000 2.408 233 F HA 0.698 5.224 4.527 -0.001 0.000 0.344 233 F C 0.264 176.091 175.800 0.045 0.000 1.112 233 F CA -0.543 57.525 58.000 0.114 0.000 1.096 233 F CB 1.863 40.921 39.000 0.097 0.000 1.129 233 F HN 0.378 nan 8.300 nan 0.000 0.486 234 V N 0.449 120.477 119.914 0.189 0.000 2.864 234 V HA 0.995 5.115 4.120 -0.001 0.000 0.314 234 V C -0.061 176.087 176.094 0.090 0.000 1.073 234 V CA -0.620 61.734 62.300 0.090 0.000 0.956 234 V CB 1.149 32.961 31.823 -0.018 0.000 1.023 234 V HN 0.814 nan 8.190 nan 0.000 0.435 235 G N 0.899 109.731 108.800 0.053 0.000 2.606 235 G HA2 0.430 4.389 3.960 -0.001 0.000 0.262 235 G HA3 0.430 4.389 3.960 -0.001 0.000 0.262 235 G C 0.590 175.530 174.900 0.067 0.000 1.394 235 G CA 0.081 45.221 45.100 0.067 0.000 1.044 235 G HN 0.901 nan 8.290 nan 0.000 0.553 236 S N -0.382 115.375 115.700 0.095 0.000 2.555 236 S HA -0.008 4.462 4.470 -0.001 0.000 0.230 236 S C 2.366 177.035 174.600 0.115 0.000 0.978 236 S CA 0.810 59.107 58.200 0.161 0.000 0.934 236 S CB -0.166 63.114 63.200 0.133 0.000 0.766 236 S HN 0.784 nan 8.310 nan 0.000 0.533 237 G N 2.729 111.550 108.800 0.034 0.000 2.469 237 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.220 237 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.220 237 G C 1.265 176.128 174.900 -0.062 0.000 1.136 237 G CA 0.671 45.790 45.100 0.032 0.000 0.759 237 G HN 0.438 nan 8.290 nan 0.000 0.562 238 I N 0.463 120.785 120.570 -0.413 0.000 2.151 238 I HA -0.152 4.018 4.170 -0.001 0.000 0.243 238 I C 2.304 178.100 176.117 -0.534 0.000 1.080 238 I CA 1.208 61.996 61.300 -0.853 0.000 1.339 238 I CB -1.195 36.092 38.000 -1.188 0.000 1.039 238 I HN 0.135 nan 8.210 nan 0.000 0.409 239 F N 0.646 120.575 119.950 -0.036 0.000 2.797 239 F HA 0.057 4.583 4.527 -0.001 0.000 0.302 239 F C 2.165 177.987 175.800 0.038 0.000 1.130 239 F CA 0.345 58.350 58.000 0.008 0.000 1.387 239 F CB -0.516 38.480 39.000 -0.007 0.000 1.107 239 F HN -0.013 nan 8.300 nan 0.000 0.577 240 K N -0.247 120.248 120.400 0.157 0.000 2.400 240 K HA 0.050 4.369 4.320 -0.001 0.000 0.194 240 K C 1.159 177.825 176.600 0.111 0.000 1.033 240 K CA 0.065 56.426 56.287 0.125 0.000 1.021 240 K CB 0.183 32.747 32.500 0.107 0.000 0.808 240 K HN 0.093 nan 8.250 nan 0.000 0.505 241 S N 0.736 116.515 115.700 0.133 0.000 2.593 241 S HA 0.008 4.477 4.470 -0.001 0.000 0.269 241 S C 1.155 175.806 174.600 0.084 0.000 1.334 241 S CA -0.458 57.822 58.200 0.133 0.000 1.015 241 S CB 0.926 64.305 63.200 0.298 0.000 0.912 241 S HN 0.075 nan 8.310 nan 0.000 0.541 242 E N 1.442 121.668 120.200 0.044 0.000 2.153 242 E HA -0.067 4.282 4.350 -0.001 0.000 0.194 242 E C 0.219 176.843 176.600 0.039 0.000 0.988 242 E CA 0.864 57.283 56.400 0.031 0.000 0.811 242 E CB -0.152 29.551 29.700 0.005 0.000 0.746 242 E HN 0.604 nan 8.360 nan 0.000 0.466 243 N N -0.435 118.292 118.700 0.044 0.000 2.727 243 N HA 0.113 4.853 4.740 -0.001 0.000 0.252 243 N C -2.351 173.203 175.510 0.073 0.000 1.283 243 N CA -1.784 51.295 53.050 0.048 0.000 0.782 243 N CB 1.277 39.779 38.487 0.025 0.000 1.199 243 N HN -0.247 nan 8.380 nan 0.000 0.520 244 P HA -0.109 nan 4.420 nan 0.000 0.217 244 P C 1.044 178.317 177.300 -0.044 0.000 1.150 244 P CA 1.198 64.281 63.100 -0.029 0.000 0.832 244 P CB 0.440 32.138 31.700 -0.003 0.000 0.787 245 E N 0.995 121.211 120.200 0.028 0.000 2.072 245 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 245 E C 1.966 178.585 176.600 0.031 0.000 0.985 245 E CA 1.221 57.639 56.400 0.031 0.000 0.801 245 E CB -0.865 28.866 29.700 0.051 0.000 0.750 245 E HN 0.314 nan 8.360 nan 0.000 0.452 246 K N -0.089 120.339 120.400 0.046 0.000 2.057 246 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 246 K C 2.248 178.908 176.600 0.100 0.000 1.050 246 K CA 0.928 57.246 56.287 0.053 0.000 0.935 246 K CB -0.244 32.275 32.500 0.032 0.000 0.715 246 K HN 0.024 nan 8.250 nan 0.000 0.439 247 Y N 1.215 121.470 120.300 -0.075 0.000 2.200 247 Y HA -0.046 4.503 4.550 -0.001 0.000 0.290 247 Y C 2.034 177.871 175.900 -0.106 0.000 1.137 247 Y CA 0.845 58.889 58.100 -0.093 0.000 1.163 247 Y CB -0.893 37.495 38.460 -0.121 0.000 0.988 247 Y HN 0.174 nan 8.280 nan 0.000 0.518 248 A N 0.655 123.422 122.820 -0.087 0.000 1.883 248 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 248 A C 2.513 180.072 177.584 -0.042 0.000 1.186 248 A CA 2.079 54.017 52.037 -0.166 0.000 0.624 248 A CB -0.872 18.032 19.000 -0.159 0.000 0.822 248 A HN 0.475 nan 8.150 nan 0.000 0.444 249 R N -0.503 120.002 120.500 0.008 0.000 2.096 249 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 249 R C 2.279 178.613 176.300 0.057 0.000 1.127 249 R CA 1.372 57.492 56.100 0.033 0.000 0.968 249 R CB -0.419 29.906 30.300 0.042 0.000 0.861 249 R HN 0.448 nan 8.270 nan 0.000 0.440 250 A N 1.216 124.085 122.820 0.083 0.000 1.940 250 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 250 A C 2.021 179.661 177.584 0.094 0.000 1.176 250 A CA 1.296 53.392 52.037 0.099 0.000 0.631 250 A CB -0.389 18.678 19.000 0.112 0.000 0.814 250 A HN 0.284 nan 8.150 nan 0.000 0.446 251 I N -0.409 120.208 120.570 0.079 0.000 2.286 251 I HA -0.134 4.035 4.170 -0.001 0.000 0.245 251 I C 2.534 178.654 176.117 0.005 0.000 1.104 251 I CA 0.973 62.296 61.300 0.038 0.000 1.397 251 I CB -1.393 36.592 38.000 -0.025 0.000 1.072 251 I HN 0.132 nan 8.210 nan 0.000 0.417 252 V N 0.898 120.807 119.914 -0.008 0.000 2.287 252 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 252 V C 2.601 178.681 176.094 -0.022 0.000 1.053 252 V CA 1.719 64.005 62.300 -0.024 0.000 1.027 252 V CB -0.555 31.257 31.823 -0.018 0.000 0.646 252 V HN 0.387 nan 8.190 nan 0.000 0.447 253 E N -0.159 120.062 120.200 0.034 0.000 2.150 253 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 253 E C 2.304 178.970 176.600 0.111 0.000 0.985 253 E CA 1.352 57.813 56.400 0.102 0.000 0.814 253 E CB -0.237 29.589 29.700 0.211 0.000 0.752 253 E HN 0.579 nan 8.360 nan 0.000 0.466 254 A N 0.503 123.378 122.820 0.090 0.000 1.929 254 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 254 A C 2.355 179.995 177.584 0.092 0.000 1.176 254 A CA 1.625 53.726 52.037 0.106 0.000 0.628 254 A CB -0.515 18.543 19.000 0.097 0.000 0.816 254 A HN 0.177 nan 8.150 nan 0.000 0.444 255 T N -1.194 113.376 114.554 0.026 0.000 2.857 255 T HA -0.088 4.261 4.350 -0.001 0.000 0.266 255 T C 2.045 176.763 174.700 0.030 0.000 1.048 255 T CA 1.810 63.906 62.100 -0.007 0.000 1.139 255 T CB -0.331 68.483 68.868 -0.091 0.000 0.874 255 T HN 0.550 nan 8.240 nan 0.000 0.455 256 T N 1.032 115.536 114.554 -0.083 0.000 2.851 256 T HA -0.075 4.274 4.350 -0.001 0.000 0.262 256 T C 0.759 175.324 174.700 -0.226 0.000 1.043 256 T CA 0.535 62.520 62.100 -0.190 0.000 1.140 256 T CB -0.224 68.419 68.868 -0.374 0.000 0.872 256 T HN 0.388 nan 8.240 nan 0.000 0.446 257 H N 1.543 120.624 119.070 0.017 0.000 2.498 257 H HA 0.186 4.741 4.556 -0.001 0.000 0.239 257 H C 0.422 175.689 175.328 -0.101 0.000 1.586 257 H CA -0.378 55.615 56.048 -0.092 0.000 1.164 257 H CB -0.811 28.901 29.762 -0.082 0.000 1.597 257 H HN 0.680 nan 8.280 nan 0.000 0.516 258 Y N -0.427 119.869 120.300 -0.006 0.000 2.578 258 Y HA 0.153 4.703 4.550 -0.001 0.000 0.297 258 Y C 0.829 176.691 175.900 -0.064 0.000 1.176 258 Y CA 0.064 58.162 58.100 -0.003 0.000 1.315 258 Y CB 0.158 38.627 38.460 0.015 0.000 1.031 258 Y HN 0.124 nan 8.280 nan 0.000 0.524 259 E N 0.108 120.046 120.200 -0.436 0.000 2.548 259 E HA -0.002 4.347 4.350 -0.001 0.000 0.206 259 E C -0.321 175.675 176.600 -1.007 0.000 1.005 259 E CA -0.012 55.959 56.400 -0.715 0.000 0.951 259 E CB 0.264 29.687 29.700 -0.462 0.000 1.035 259 E HN 0.240 nan 8.360 nan 0.000 0.470 260 D N 0.137 120.198 120.400 -0.565 0.000 2.522 260 D HA 0.012 4.651 4.640 -0.001 0.000 0.218 260 D C 0.209 176.342 176.300 -0.279 0.000 1.149 260 D CA -0.318 53.449 54.000 -0.389 0.000 0.981 260 D CB 0.011 40.687 40.800 -0.208 0.000 1.041 260 D HN 0.044 nan 8.370 nan 0.000 0.518 261 Y N 1.242 121.538 120.300 -0.006 0.000 2.293 261 Y HA -0.057 4.492 4.550 -0.001 0.000 0.291 261 Y C 2.275 178.178 175.900 0.005 0.000 1.137 261 Y CA 0.646 58.747 58.100 0.002 0.000 1.202 261 Y CB -0.275 38.180 38.460 -0.009 0.000 0.990 261 Y HN 0.372 nan 8.280 nan 0.000 0.537 262 E N 0.173 120.430 120.200 0.096 0.000 2.077 262 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 262 E C 2.062 178.695 176.600 0.054 0.000 0.989 262 E CA 1.014 57.449 56.400 0.059 0.000 0.800 262 E CB -0.311 29.395 29.700 0.010 0.000 0.746 262 E HN 0.318 nan 8.360 nan 0.000 0.452 263 L N 0.580 121.812 121.223 0.015 0.000 2.027 263 L HA -0.085 4.255 4.340 -0.001 0.000 0.206 263 L C 1.972 178.904 176.870 0.102 0.000 1.074 263 L CA 1.576 56.434 54.840 0.031 0.000 0.745 263 L CB -0.369 41.665 42.059 -0.042 0.000 0.898 263 L HN 0.241 nan 8.230 nan 0.000 0.433 264 I N -0.228 120.400 120.570 0.097 0.000 2.208 264 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 264 I C 2.605 178.783 176.117 0.102 0.000 1.097 264 I CA 1.179 62.549 61.300 0.117 0.000 1.363 264 I CB -0.697 37.398 38.000 0.158 0.000 1.051 264 I HN 0.379 nan 8.210 nan 0.000 0.413 265 A N 0.066 122.951 122.820 0.109 0.000 1.883 265 A HA -0.299 4.020 4.320 -0.001 0.000 0.217 265 A C 2.369 180.001 177.584 0.079 0.000 1.186 265 A CA 1.909 53.994 52.037 0.081 0.000 0.624 265 A CB -1.102 17.947 19.000 0.081 0.000 0.822 265 A HN 0.540 nan 8.150 nan 0.000 0.444 266 H N 0.019 119.096 119.070 0.012 0.000 2.321 266 H HA -0.049 4.506 4.556 -0.001 0.000 0.300 266 H C 1.911 177.240 175.328 0.002 0.000 1.087 266 H CA 1.859 57.908 56.048 0.002 0.000 1.319 266 H CB -0.154 29.606 29.762 -0.004 0.000 1.379 266 H HN 0.424 nan 8.280 nan 0.000 0.501 267 L N 0.278 121.516 121.223 0.025 0.000 2.131 267 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 267 L C 2.740 179.569 176.870 -0.069 0.000 1.092 267 L CA 1.010 55.832 54.840 -0.031 0.000 0.759 267 L CB -0.339 41.755 42.059 0.058 0.000 0.903 267 L HN 0.169 nan 8.230 nan 0.000 0.435 268 S N -0.853 114.822 115.700 -0.042 0.000 2.442 268 S HA -0.085 4.384 4.470 -0.001 0.000 0.236 268 S C 0.813 175.354 174.600 -0.100 0.000 1.007 268 S CA 0.869 59.033 58.200 -0.060 0.000 0.965 268 S CB -0.233 62.951 63.200 -0.026 0.000 0.773 268 S HN 0.325 nan 8.310 nan 0.000 0.504 269 K N 1.422 121.746 120.400 -0.128 0.000 2.412 269 K HA 0.248 4.567 4.320 -0.001 0.000 0.281 269 K C 0.856 177.371 176.600 -0.143 0.000 1.027 269 K CA 0.400 56.607 56.287 -0.133 0.000 0.989 269 K CB 0.274 32.679 32.500 -0.158 0.000 0.935 269 K HN 0.287 nan 8.250 nan 0.000 0.475 270 G N 3.609 112.341 108.800 -0.113 0.000 2.393 270 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.299 270 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.299 270 G C -0.085 174.729 174.900 -0.143 0.000 0.990 270 G CA 0.423 45.457 45.100 -0.111 0.000 1.118 270 G HN 0.653 nan 8.290 nan 0.000 0.513 271 L N 0.000 121.116 121.223 -0.178 0.000 2.949 271 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 271 L CA 0.000 54.666 54.840 -0.290 0.000 0.813 271 L CB 0.000 41.858 42.059 -0.336 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502