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 3dcl_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHXRTNKDRL VRISVVGEIA PAKXRSPYSV TTEGTVRVIP VLGGITYNVK DATA SEQUENCE VGDSAYGWAG DHVEPGVSVX ARRKEEEIPL XTLSCIGNEV IVXSGDAKGS DATA SEQUENCE RGFVTGKHGG VNHVLVHFEE EVLGKLXVGD KILIKAWGQG LKLLDHPDVK DATA SEQUENCE VXNIDPDLFE KLGIQEKNGK IHVPVVAKIP AHXXGSGIGA SSSASTDYDI DATA SEQUENCE XASNPEDLGV ADLKLGDIVA IQDHDNSYGV GKYRKGAVSI GVVVHSACVS DATA SEQUENCE AGHGPGVVVI XTGDESKILP EEVERANISD YLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 -1 G C 0.000 174.974 174.900 0.123 0.000 0.946 -1 G CA 0.000 45.149 45.100 0.082 0.000 0.502 3 T N -1.402 113.094 114.554 -0.096 0.000 2.888 3 T HA 0.304 4.651 4.350 -0.004 0.000 0.288 3 T C 0.516 175.193 174.700 -0.037 0.000 1.063 3 T CA -0.887 61.162 62.100 -0.085 0.000 1.010 3 T CB 1.436 70.224 68.868 -0.134 0.000 1.214 3 T HN 0.557 nan 8.240 nan 0.000 0.533 4 N N -0.062 118.605 118.700 -0.055 0.000 2.322 4 N HA 0.029 4.766 4.740 -0.004 0.000 0.216 4 N C 1.110 176.617 175.510 -0.006 0.000 1.144 4 N CA -0.362 52.674 53.050 -0.023 0.000 0.830 4 N CB -0.036 38.431 38.487 -0.033 0.000 1.034 4 N HN 0.809 nan 8.380 nan 0.000 0.484 5 K N 0.856 121.252 120.400 -0.006 0.000 2.107 5 K HA -0.217 4.100 4.320 -0.004 0.000 0.211 5 K C 0.128 176.815 176.600 0.145 0.000 1.049 5 K CA 1.927 58.236 56.287 0.037 0.000 0.927 5 K CB -0.005 32.541 32.500 0.075 0.000 0.714 5 K HN 0.106 nan 8.250 nan 0.000 0.452 6 D N -0.173 120.299 120.400 0.119 0.000 2.347 6 D HA -0.060 4.577 4.640 -0.004 0.000 0.215 6 D C 1.407 177.768 176.300 0.100 0.000 0.976 6 D CA 0.701 54.774 54.000 0.122 0.000 0.884 6 D CB 0.053 40.907 40.800 0.089 0.000 0.915 6 D HN 0.309 nan 8.370 nan 0.000 0.526 7 R N -0.209 120.338 120.500 0.079 0.000 2.317 7 R HA 0.104 4.442 4.340 -0.004 0.000 0.208 7 R C 0.008 176.357 176.300 0.082 0.000 0.914 7 R CA -0.353 55.785 56.100 0.063 0.000 1.060 7 R CB 0.350 30.670 30.300 0.035 0.000 1.015 7 R HN 0.003 nan 8.270 nan 0.000 0.498 8 L N 1.075 122.376 121.223 0.130 0.000 2.397 8 L HA 0.119 4.456 4.340 -0.004 0.000 0.271 8 L C 0.070 177.082 176.870 0.236 0.000 1.148 8 L CA -0.128 54.812 54.840 0.166 0.000 0.825 8 L CB 1.282 43.439 42.059 0.162 0.000 1.117 8 L HN -0.226 nan 8.230 nan 0.000 0.456 9 V N 4.481 124.511 119.914 0.194 0.000 2.439 9 V HA 0.455 4.573 4.120 -0.004 0.000 0.282 9 V C 0.296 176.531 176.094 0.234 0.000 1.039 9 V CA -0.769 61.628 62.300 0.162 0.000 0.913 9 V CB 1.388 33.269 31.823 0.096 0.000 0.983 9 V HN 0.664 nan 8.190 nan 0.000 0.460 10 R N 4.698 125.281 120.500 0.138 0.000 2.387 10 R HA 0.756 5.093 4.340 -0.004 0.000 0.314 10 R C -1.329 174.992 176.300 0.035 0.000 0.958 10 R CA -0.454 55.692 56.100 0.077 0.000 0.846 10 R CB 1.276 31.459 30.300 -0.195 0.000 1.147 10 R HN 0.785 nan 8.270 nan 0.000 0.447 11 I N 2.495 123.100 120.570 0.059 0.000 2.802 11 I HA 0.233 4.400 4.170 -0.004 0.000 0.298 11 I C -0.661 175.479 176.117 0.038 0.000 1.176 11 I CA -0.682 60.642 61.300 0.041 0.000 1.025 11 I CB 2.524 40.554 38.000 0.049 0.000 1.243 11 I HN 0.813 nan 8.210 nan 0.000 0.424 12 S N 5.889 121.603 115.700 0.023 0.000 2.465 12 S HA 0.432 4.899 4.470 -0.004 0.000 0.280 12 S C -0.623 173.995 174.600 0.029 0.000 1.232 12 S CA -0.555 57.659 58.200 0.022 0.000 1.066 12 S CB 0.682 63.889 63.200 0.013 0.000 0.929 12 S HN 0.342 nan 8.310 nan 0.000 0.494 13 V N 4.978 124.914 119.914 0.036 0.000 2.384 13 V HA 0.500 4.617 4.120 -0.004 0.000 0.287 13 V C 0.025 176.139 176.094 0.035 0.000 1.020 13 V CA -0.762 61.561 62.300 0.038 0.000 0.850 13 V CB 1.452 33.303 31.823 0.047 0.000 0.987 13 V HN 0.848 nan 8.190 nan 0.000 0.436 14 V N 5.127 125.059 119.914 0.029 0.000 2.630 14 V HA 1.040 5.158 4.120 -0.004 0.000 0.305 14 V C 0.399 176.510 176.094 0.028 0.000 1.046 14 V CA 0.686 63.002 62.300 0.026 0.000 0.934 14 V CB 1.593 33.427 31.823 0.019 0.000 1.003 14 V HN 1.010 nan 8.190 nan 0.000 0.451 15 G N 4.595 113.411 108.800 0.026 0.000 2.731 15 G HA2 0.688 4.646 3.960 -0.004 0.000 0.309 15 G HA3 0.688 4.646 3.960 -0.004 0.000 0.309 15 G C -1.341 173.567 174.900 0.013 0.000 1.273 15 G CA -0.084 45.030 45.100 0.023 0.000 0.798 15 G HN 1.012 nan 8.290 nan 0.000 0.509 16 E N -1.241 118.961 120.200 0.003 0.000 2.413 16 E HA 0.548 4.895 4.350 -0.004 0.000 0.277 16 E C -1.151 175.431 176.600 -0.030 0.000 0.958 16 E CA -0.999 55.395 56.400 -0.010 0.000 0.779 16 E CB 2.065 31.757 29.700 -0.013 0.000 1.278 16 E HN 0.410 nan 8.360 nan 0.000 0.456 17 I N 1.784 122.330 120.570 -0.039 0.000 2.668 17 I HA 0.161 4.328 4.170 -0.004 0.000 0.285 17 I C 0.457 176.516 176.117 -0.095 0.000 1.168 17 I CA 0.084 61.345 61.300 -0.066 0.000 1.424 17 I CB 0.615 38.577 38.000 -0.064 0.000 1.377 17 I HN 0.630 nan 8.210 nan 0.000 0.560 18 A N 9.756 132.476 122.820 -0.167 0.000 2.340 18 A HA 0.569 4.886 4.320 -0.004 0.000 0.268 18 A C -2.184 175.316 177.584 -0.139 0.000 1.100 18 A CA -1.347 50.571 52.037 -0.199 0.000 0.803 18 A CB -0.056 18.641 19.000 -0.504 0.000 1.043 18 A HN 0.482 nan 8.150 nan 0.000 0.488 19 P HA 0.283 nan 4.420 nan 0.000 0.274 19 P C -0.162 177.113 177.300 -0.042 0.000 1.246 19 P CA -0.043 63.028 63.100 -0.050 0.000 0.795 19 P CB 0.621 32.308 31.700 -0.021 0.000 1.006 20 A N 2.211 125.012 122.820 -0.032 0.000 2.546 20 A HA 0.140 4.458 4.320 -0.004 0.000 0.243 20 A C 0.499 178.086 177.584 0.005 0.000 1.063 20 A CA 0.488 52.516 52.037 -0.015 0.000 0.757 20 A CB -0.539 18.451 19.000 -0.016 0.000 0.991 20 A HN 0.469 nan 8.150 nan 0.000 0.503 24 S N 0.312 116.008 115.700 -0.007 0.000 2.556 24 S HA 0.444 4.912 4.470 -0.004 0.000 0.271 24 S C -2.109 172.458 174.600 -0.055 0.000 1.135 24 S CA -1.144 57.052 58.200 -0.006 0.000 0.858 24 S CB 1.793 65.028 63.200 0.059 0.000 1.114 24 S HN -0.073 nan 8.310 nan 0.000 0.468 25 P HA 0.029 nan 4.420 nan 0.000 0.220 25 P C -0.401 176.752 177.300 -0.244 0.000 1.148 25 P CA 1.052 63.993 63.100 -0.265 0.000 0.803 25 P CB -0.150 31.274 31.700 -0.460 0.000 0.782 26 Y N 0.159 120.466 120.300 0.012 0.000 2.310 26 Y HA 0.341 4.888 4.550 -0.004 0.000 0.326 26 Y C 0.954 176.863 175.900 0.015 0.000 1.151 26 Y CA -0.708 57.401 58.100 0.016 0.000 1.195 26 Y CB 0.934 39.404 38.460 0.016 0.000 1.210 26 Y HN -0.226 nan 8.280 nan 0.000 0.483 27 S N 2.015 117.834 115.700 0.198 0.000 2.451 27 S HA 0.548 5.015 4.470 -0.004 0.000 0.301 27 S C -0.702 173.965 174.600 0.112 0.000 1.116 27 S CA -0.908 57.366 58.200 0.122 0.000 1.093 27 S CB 1.161 64.417 63.200 0.094 0.000 1.017 27 S HN 0.348 nan 8.310 nan 0.000 0.482 28 V N 3.633 123.597 119.914 0.083 0.000 2.432 28 V HA 0.378 4.496 4.120 -0.004 0.000 0.275 28 V C 1.035 177.167 176.094 0.063 0.000 1.043 28 V CA -0.719 61.616 62.300 0.058 0.000 0.925 28 V CB 0.847 32.699 31.823 0.048 0.000 0.985 28 V HN 1.032 nan 8.190 nan 0.000 0.466 29 T N 0.726 115.311 114.554 0.052 0.000 2.788 29 T HA 0.149 4.497 4.350 -0.004 0.000 0.280 29 T C 1.462 176.196 174.700 0.057 0.000 0.984 29 T CA 0.226 62.360 62.100 0.058 0.000 0.972 29 T CB 1.083 69.980 68.868 0.048 0.000 1.039 29 T HN 0.835 nan 8.240 nan 0.000 0.530 30 T N -1.609 112.981 114.554 0.061 0.000 2.962 30 T HA -0.041 4.306 4.350 -0.004 0.000 0.270 30 T C 1.210 175.933 174.700 0.039 0.000 1.088 30 T CA 1.007 63.140 62.100 0.056 0.000 1.127 30 T CB -0.467 68.436 68.868 0.058 0.000 0.883 30 T HN 0.655 nan 8.240 nan 0.000 0.493 31 E N 1.108 121.328 120.200 0.033 0.000 2.489 31 E HA 0.376 4.723 4.350 -0.004 0.000 0.193 31 E C 1.456 178.065 176.600 0.015 0.000 1.057 31 E CA 0.406 56.819 56.400 0.022 0.000 0.866 31 E CB -0.450 29.261 29.700 0.019 0.000 0.916 31 E HN 0.634 nan 8.360 nan 0.000 0.500 32 G N 1.271 110.081 108.800 0.017 0.000 2.176 32 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.252 32 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.252 32 G C 0.436 175.330 174.900 -0.010 0.000 1.024 32 G CA 0.668 45.772 45.100 0.006 0.000 0.755 32 G HN 0.401 nan 8.290 nan 0.000 0.507 33 T N -2.920 111.630 114.554 -0.006 0.000 2.950 33 T HA 0.833 5.180 4.350 -0.004 0.000 0.288 33 T C 0.223 174.909 174.700 -0.025 0.000 1.035 33 T CA -0.270 61.817 62.100 -0.022 0.000 1.028 33 T CB 2.596 71.460 68.868 -0.005 0.000 1.109 33 T HN 1.620 nan 8.240 nan 0.000 0.514 34 V N -0.593 119.285 119.914 -0.060 0.000 2.581 34 V HA 0.846 4.963 4.120 -0.004 0.000 0.303 34 V C -0.543 175.589 176.094 0.064 0.000 1.041 34 V CA -1.229 61.044 62.300 -0.044 0.000 0.907 34 V CB 1.232 32.862 31.823 -0.322 0.000 0.994 34 V HN 1.036 nan 8.190 nan 0.000 0.442 35 R N 2.300 122.894 120.500 0.156 0.000 2.744 35 R HA 0.757 5.094 4.340 -0.004 0.000 0.279 35 R C -1.645 174.782 176.300 0.212 0.000 0.977 35 R CA -0.863 55.337 56.100 0.166 0.000 0.906 35 R CB 2.743 33.108 30.300 0.108 0.000 1.197 35 R HN 0.645 nan 8.270 nan 0.000 0.463 36 V N 5.136 125.145 119.914 0.159 0.000 2.294 36 V HA 0.410 4.528 4.120 -0.004 0.000 0.272 36 V C -0.062 176.065 176.094 0.054 0.000 1.027 36 V CA -0.294 62.050 62.300 0.075 0.000 0.823 36 V CB 0.199 32.032 31.823 0.017 0.000 1.030 36 V HN 0.570 nan 8.190 nan 0.000 0.457 37 I N 2.653 123.254 120.570 0.050 0.000 2.994 37 I HA 0.744 4.912 4.170 -0.004 0.000 0.306 37 I C -2.842 173.298 176.117 0.038 0.000 1.195 37 I CA -2.767 58.565 61.300 0.053 0.000 1.001 37 I CB 2.175 40.219 38.000 0.073 0.000 1.244 37 I HN 0.248 nan 8.210 nan 0.000 0.437 38 P HA 0.269 nan 4.420 nan 0.000 0.269 38 P C -0.311 177.001 177.300 0.020 0.000 1.209 38 P CA -0.184 62.929 63.100 0.021 0.000 0.776 38 P CB 1.026 32.737 31.700 0.018 0.000 0.876 39 V N 1.169 121.086 119.914 0.006 0.000 6.149 39 V HA 0.384 4.501 4.120 -0.004 0.000 0.279 39 V C 0.412 176.501 176.094 -0.009 0.000 1.601 39 V CA -0.622 61.683 62.300 0.008 0.000 0.658 39 V CB -0.455 31.367 31.823 -0.002 0.000 1.462 39 V HN 0.375 nan 8.190 nan 0.000 0.397 40 L N 0.056 121.272 121.223 -0.012 0.000 2.448 40 L HA 1.024 5.361 4.340 -0.004 0.000 0.258 40 L C 0.407 177.311 176.870 0.056 0.000 1.104 40 L CA 0.400 55.244 54.840 0.007 0.000 0.800 40 L CB -0.135 41.912 42.059 -0.021 0.000 1.241 40 L HN 1.272 nan 8.230 nan 0.000 0.472 41 G N -1.868 107.001 108.800 0.114 0.000 2.698 41 G HA2 0.434 4.391 3.960 -0.004 0.000 0.225 41 G HA3 0.434 4.391 3.960 -0.004 0.000 0.225 41 G C 0.204 175.057 174.900 -0.077 0.000 1.345 41 G CA -0.294 44.823 45.100 0.029 0.000 0.871 41 G HN 2.635 nan 8.290 nan 0.000 0.540 42 G N -1.703 107.021 108.800 -0.128 0.000 2.752 42 G HA2 0.177 4.134 3.960 -0.004 0.000 0.234 42 G HA3 0.177 4.134 3.960 -0.004 0.000 0.234 42 G C -0.087 174.706 174.900 -0.178 0.000 1.367 42 G CA 0.247 45.266 45.100 -0.135 0.000 0.879 42 G HN 1.766 nan 8.290 nan 0.000 0.563 43 I N 1.144 121.562 120.570 -0.253 0.000 2.297 43 I HA 0.370 4.537 4.170 -0.004 0.000 0.291 43 I C 0.618 176.371 176.117 -0.607 0.000 1.033 43 I CA -0.164 60.889 61.300 -0.412 0.000 1.253 43 I CB 1.526 39.211 38.000 -0.526 0.000 1.396 43 I HN 0.437 nan 8.210 nan 0.000 0.476 44 T N 6.139 120.442 114.554 -0.418 0.000 2.733 44 T HA 0.216 4.564 4.350 -0.004 0.000 0.294 44 T C 0.692 175.199 174.700 -0.322 0.000 0.956 44 T CA -0.132 61.766 62.100 -0.337 0.000 0.987 44 T CB 0.390 69.123 68.868 -0.224 0.000 0.920 44 T HN 0.316 nan 8.240 nan 0.000 0.470 45 Y N 2.078 122.340 120.300 -0.064 0.000 2.475 45 Y HA 0.036 4.584 4.550 -0.005 0.000 0.289 45 Y C 2.078 177.952 175.900 -0.043 0.000 1.121 45 Y CA 0.279 58.355 58.100 -0.040 0.000 1.257 45 Y CB 0.105 38.550 38.460 -0.025 0.000 1.026 45 Y HN 0.592 nan 8.280 nan 0.000 0.555 46 N N -1.049 117.670 118.700 0.031 0.000 2.241 46 N HA 0.142 4.879 4.740 -0.004 0.000 0.238 46 N C -1.107 174.281 175.510 -0.204 0.000 1.244 46 N CA 0.164 53.214 53.050 -0.001 0.000 0.880 46 N CB 0.086 38.616 38.487 0.071 0.000 1.179 46 N HN -0.033 nan 8.380 nan 0.000 0.513 47 V N 1.297 121.035 119.914 -0.292 0.000 2.525 47 V HA 0.481 4.598 4.120 -0.004 0.000 0.299 47 V C -0.518 175.483 176.094 -0.155 0.000 1.034 47 V CA -0.797 61.249 62.300 -0.423 0.000 0.863 47 V CB 1.822 33.185 31.823 -0.766 0.000 0.999 47 V HN 0.385 nan 8.190 nan 0.000 0.423 48 K N 2.809 123.187 120.400 -0.037 0.000 2.512 48 K HA 0.763 5.081 4.320 -0.004 0.000 0.263 48 K C -0.954 175.677 176.600 0.052 0.000 0.966 48 K CA -0.927 55.392 56.287 0.053 0.000 0.851 48 K CB 2.426 35.005 32.500 0.131 0.000 1.395 48 K HN 0.299 nan 8.250 nan 0.000 0.440 49 V N 1.745 121.690 119.914 0.051 0.000 2.644 49 V HA 0.201 4.319 4.120 -0.004 0.000 0.305 49 V C 1.118 177.199 176.094 -0.022 0.000 1.053 49 V CA 2.677 64.976 62.300 -0.001 0.000 1.186 49 V CB -0.159 31.639 31.823 -0.042 0.000 0.895 49 V HN 1.142 nan 8.190 nan 0.000 0.490 50 G N 4.460 113.255 108.800 -0.007 0.000 2.279 50 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.223 50 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.223 50 G C 0.018 174.947 174.900 0.049 0.000 1.015 50 G CA 0.133 45.230 45.100 -0.005 0.000 0.621 50 G HN 0.745 nan 8.290 nan 0.000 0.506 51 D N 0.958 121.417 120.400 0.100 0.000 2.357 51 D HA 0.475 5.112 4.640 -0.004 0.000 0.242 51 D C 0.869 177.287 176.300 0.197 0.000 1.153 51 D CA 0.625 54.741 54.000 0.193 0.000 0.918 51 D CB 1.225 42.218 40.800 0.322 0.000 1.181 51 D HN 0.244 nan 8.370 nan 0.000 0.435 52 S N -0.171 115.662 115.700 0.221 0.000 2.558 52 S HA 0.176 4.643 4.470 -0.004 0.000 0.288 52 S C 1.033 175.803 174.600 0.283 0.000 1.318 52 S CA -0.071 58.247 58.200 0.197 0.000 1.056 52 S CB 0.711 63.978 63.200 0.111 0.000 0.853 52 S HN 0.430 nan 8.310 nan 0.000 0.505 53 A N 4.301 127.213 122.820 0.154 0.000 2.119 53 A HA 0.230 4.548 4.320 -0.004 0.000 0.216 53 A C 0.188 177.681 177.584 -0.152 0.000 1.152 53 A CA 0.624 52.648 52.037 -0.021 0.000 0.708 53 A CB -0.240 18.626 19.000 -0.224 0.000 0.805 53 A HN 0.812 nan 8.150 nan 0.000 0.460 54 Y N -2.163 118.202 120.300 0.109 0.000 2.596 54 Y HA 0.505 5.053 4.550 -0.003 0.000 0.326 54 Y C 1.502 177.315 175.900 -0.146 0.000 1.167 54 Y CA -0.285 57.831 58.100 0.028 0.000 1.246 54 Y CB 0.860 39.307 38.460 -0.022 0.000 1.347 54 Y HN 0.243 nan 8.280 nan 0.000 0.515 55 G N -0.558 108.259 108.800 0.027 0.000 2.160 55 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.251 55 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.251 55 G C -0.883 173.758 174.900 -0.433 0.000 1.008 55 G CA -0.250 44.715 45.100 -0.223 0.000 0.724 55 G HN 0.512 nan 8.290 nan 0.000 0.514 56 W N -0.536 120.792 121.300 0.047 0.000 2.573 56 W HA 0.686 5.345 4.660 -0.002 0.000 0.326 56 W C 0.415 176.954 176.519 0.032 0.000 1.049 56 W CA -0.725 56.639 57.345 0.031 0.000 1.220 56 W CB 1.710 31.179 29.460 0.015 0.000 1.373 56 W HN 0.474 nan 8.180 nan 0.000 0.507 57 A N 3.122 126.106 122.820 0.273 0.000 2.981 57 A HA 0.630 4.947 4.320 -0.004 0.000 0.280 57 A C 0.289 177.974 177.584 0.169 0.000 1.743 57 A CA 0.423 52.565 52.037 0.175 0.000 1.430 57 A CB -0.906 18.175 19.000 0.134 0.000 1.085 57 A HN 0.787 nan 8.150 nan 0.000 0.597 58 G N 0.018 108.914 108.800 0.159 0.000 2.559 58 G HA2 0.492 4.450 3.960 -0.004 0.000 0.291 58 G HA3 0.492 4.450 3.960 -0.004 0.000 0.291 58 G C -2.100 172.854 174.900 0.090 0.000 1.424 58 G CA -0.436 44.731 45.100 0.113 0.000 0.786 58 G HN 0.432 nan 8.290 nan 0.000 0.485 59 D N -2.076 118.363 120.400 0.066 0.000 2.896 59 D HA 0.525 5.163 4.640 -0.004 0.000 0.241 59 D C 0.219 176.568 176.300 0.081 0.000 1.188 59 D CA -0.390 53.646 54.000 0.060 0.000 0.879 59 D CB 0.917 41.776 40.800 0.098 0.000 1.553 59 D HN 0.701 nan 8.370 nan 0.000 0.515 60 H N 0.558 119.586 119.070 -0.071 0.000 2.861 60 H HA -0.157 4.397 4.556 -0.004 0.000 0.289 60 H C -0.267 174.936 175.328 -0.209 0.000 1.176 60 H CA 0.714 56.622 56.048 -0.234 0.000 1.146 60 H CB -1.303 28.257 29.762 -0.336 0.000 1.330 60 H HN 0.113 nan 8.280 nan 0.000 0.379 61 V N 1.079 120.979 119.914 -0.023 0.000 2.540 61 V HA -0.029 4.089 4.120 -0.004 0.000 0.297 61 V C 0.971 177.018 176.094 -0.077 0.000 1.024 61 V CA 0.632 62.889 62.300 -0.073 0.000 1.105 61 V CB 0.907 32.648 31.823 -0.136 0.000 0.938 61 V HN 0.311 nan 8.190 nan 0.000 0.482 62 E N 7.441 127.596 120.200 -0.075 0.000 2.134 62 E HA 0.324 4.671 4.350 -0.004 0.000 0.278 62 E C -2.371 174.188 176.600 -0.068 0.000 0.959 62 E CA -1.829 54.549 56.400 -0.038 0.000 0.783 62 E CB 1.370 31.075 29.700 0.009 0.000 1.095 62 E HN 0.521 nan 8.360 nan 0.000 0.399 63 P HA 0.012 nan 4.420 nan 0.000 0.271 63 P C 0.749 178.031 177.300 -0.030 0.000 1.218 63 P CA 0.413 63.474 63.100 -0.065 0.000 0.780 63 P CB 1.005 32.693 31.700 -0.021 0.000 0.901 64 G N 1.905 110.680 108.800 -0.041 0.000 2.591 64 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.298 64 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.298 64 G C -0.677 174.197 174.900 -0.044 0.000 1.195 64 G CA 0.213 45.303 45.100 -0.016 0.000 0.989 64 G HN 0.589 nan 8.290 nan 0.000 0.551 65 V N 1.200 121.126 119.914 0.020 0.000 2.370 65 V HA 0.592 4.710 4.120 -0.004 0.000 0.283 65 V C 0.324 176.420 176.094 0.002 0.000 1.023 65 V CA 0.033 62.349 62.300 0.027 0.000 0.857 65 V CB 1.475 33.419 31.823 0.201 0.000 0.985 65 V HN 0.811 nan 8.190 nan 0.000 0.443 66 S N 4.061 119.721 115.700 -0.067 0.000 2.475 66 S HA 0.655 5.122 4.470 -0.004 0.000 0.281 66 S C -0.043 174.449 174.600 -0.180 0.000 1.198 66 S CA -0.418 57.707 58.200 -0.125 0.000 1.063 66 S CB 1.508 64.561 63.200 -0.245 0.000 0.972 66 S HN 0.471 nan 8.310 nan 0.000 0.486 70 R N -0.016 120.495 120.500 0.019 0.000 2.148 70 R HA -0.015 4.322 4.340 -0.004 0.000 0.227 70 R C 0.726 177.034 176.300 0.012 0.000 1.103 70 R CA 1.781 57.888 56.100 0.012 0.000 0.983 70 R CB -0.132 30.174 30.300 0.009 0.000 0.874 70 R HN 0.737 nan 8.270 nan 0.000 0.451 71 R N -1.652 118.857 120.500 0.015 0.000 2.728 71 R HA 0.215 4.553 4.340 -0.004 0.000 0.274 71 R C -0.287 176.021 176.300 0.014 0.000 1.030 71 R CA -0.903 55.204 56.100 0.013 0.000 0.876 71 R CB 0.721 31.027 30.300 0.009 0.000 1.259 71 R HN -0.283 nan 8.270 nan 0.000 0.468 72 K N 0.734 121.141 120.400 0.011 0.000 2.063 72 K HA -0.192 4.126 4.320 -0.004 0.000 0.208 72 K C 0.822 177.427 176.600 0.009 0.000 1.048 72 K CA 2.409 58.701 56.287 0.009 0.000 0.928 72 K CB -0.015 32.488 32.500 0.005 0.000 0.713 72 K HN 0.604 nan 8.250 nan 0.000 0.442 73 E N 0.594 120.799 120.200 0.008 0.000 2.267 73 E HA -0.159 4.189 4.350 -0.004 0.000 0.197 73 E C 1.031 177.637 176.600 0.011 0.000 0.998 73 E CA 1.225 57.630 56.400 0.008 0.000 0.830 73 E CB 0.099 29.804 29.700 0.007 0.000 0.751 73 E HN 0.438 nan 8.360 nan 0.000 0.491 74 E N -0.004 120.204 120.200 0.013 0.000 2.474 74 E HA 0.006 4.354 4.350 -0.004 0.000 0.195 74 E C 1.130 177.742 176.600 0.021 0.000 1.039 74 E CA -0.068 56.343 56.400 0.017 0.000 0.881 74 E CB 0.268 29.979 29.700 0.018 0.000 0.970 74 E HN 0.336 nan 8.360 nan 0.000 0.486 75 E N 0.837 121.048 120.200 0.019 0.000 2.046 75 E HA -0.139 4.209 4.350 -0.004 0.000 0.190 75 E C 1.971 178.583 176.600 0.019 0.000 0.982 75 E CA 0.744 57.157 56.400 0.021 0.000 0.800 75 E CB 0.044 29.752 29.700 0.013 0.000 0.756 75 E HN 0.262 nan 8.360 nan 0.000 0.449 76 I N 1.643 122.221 120.570 0.014 0.000 2.127 76 I HA -0.217 3.950 4.170 -0.004 0.000 0.241 76 I C -0.610 175.518 176.117 0.019 0.000 1.075 76 I CA 1.153 62.461 61.300 0.013 0.000 1.334 76 I CB -1.250 36.755 38.000 0.010 0.000 1.040 76 I HN 0.131 nan 8.210 nan 0.000 0.405 77 P HA -0.098 nan 4.420 nan 0.000 0.217 77 P C 1.034 178.353 177.300 0.033 0.000 1.151 77 P CA 0.848 63.964 63.100 0.026 0.000 0.828 77 P CB -0.096 31.619 31.700 0.025 0.000 0.788 81 L N 1.696 122.941 121.223 0.036 0.000 2.375 81 L HA 0.283 4.620 4.340 -0.004 0.000 0.215 81 L C 0.518 177.422 176.870 0.058 0.000 1.108 81 L CA 0.498 55.366 54.840 0.045 0.000 0.830 81 L CB -0.110 41.980 42.059 0.053 0.000 0.959 81 L HN 0.123 nan 8.230 nan 0.000 0.457 82 S N -0.042 115.693 115.700 0.059 0.000 2.488 82 S HA 0.141 4.608 4.470 -0.004 0.000 0.278 82 S C -0.144 174.496 174.600 0.066 0.000 1.259 82 S CA -0.396 57.846 58.200 0.070 0.000 1.061 82 S CB 0.384 63.625 63.200 0.068 0.000 0.910 82 S HN 0.188 nan 8.310 nan 0.000 0.491 83 C N 4.070 123.416 119.300 0.077 0.000 2.456 83 C HA 0.481 4.938 4.460 -0.004 0.000 0.325 83 C C 0.716 175.756 174.990 0.084 0.000 1.217 83 C CA -1.090 57.965 59.018 0.062 0.000 1.687 83 C CB 0.239 27.997 27.740 0.031 0.000 2.270 83 C HN 0.778 nan 8.230 nan 0.000 0.499 84 I N 3.123 123.737 120.570 0.073 0.000 2.741 84 I HA 0.258 4.425 4.170 -0.004 0.000 0.288 84 I C 1.419 177.597 176.117 0.103 0.000 1.192 84 I CA 1.851 63.202 61.300 0.085 0.000 1.426 84 I CB -0.077 37.964 38.000 0.068 0.000 1.367 84 I HN 1.107 nan 8.210 nan 0.000 0.563 85 G N 4.334 113.219 108.800 0.142 0.000 2.194 85 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.236 85 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.236 85 G C 0.197 175.292 174.900 0.324 0.000 0.987 85 G CA -0.279 44.937 45.100 0.193 0.000 0.635 85 G HN 0.682 nan 8.290 nan 0.000 0.520 86 N N 1.035 119.885 118.700 0.250 0.000 2.479 86 N HA 0.359 5.096 4.740 -0.004 0.000 0.257 86 N C 0.199 175.823 175.510 0.190 0.000 1.232 86 N CA 0.043 53.239 53.050 0.244 0.000 0.920 86 N CB 0.557 39.155 38.487 0.186 0.000 1.105 86 N HN 0.492 nan 8.380 nan 0.000 0.444 87 E N 1.364 121.635 120.200 0.118 0.000 2.384 87 E HA 0.126 4.474 4.350 -0.004 0.000 0.266 87 E C -1.220 175.340 176.600 -0.066 0.000 1.012 87 E CA -0.320 56.043 56.400 -0.061 0.000 0.901 87 E CB 0.610 30.276 29.700 -0.057 0.000 0.967 87 E HN 0.147 nan 8.360 nan 0.000 0.435 88 V N 6.415 126.239 119.914 -0.151 0.000 2.588 88 V HA 0.412 4.529 4.120 -0.004 0.000 0.304 88 V C -0.219 175.885 176.094 0.017 0.000 1.042 88 V CA -0.700 61.563 62.300 -0.063 0.000 0.877 88 V CB 1.520 33.272 31.823 -0.118 0.000 0.996 88 V HN 0.572 nan 8.190 nan 0.000 0.425 89 I N 4.296 124.907 120.570 0.069 0.000 2.465 89 I HA 0.520 4.687 4.170 -0.004 0.000 0.291 89 I C 0.007 176.178 176.117 0.091 0.000 1.014 89 I CA -0.873 60.477 61.300 0.083 0.000 1.093 89 I CB 1.978 39.992 38.000 0.023 0.000 1.267 89 I HN 0.284 nan 8.210 nan 0.000 0.431 93 G N 1.289 110.061 108.800 -0.046 0.000 2.698 93 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.225 93 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.225 93 G C -0.200 174.666 174.900 -0.056 0.000 1.345 93 G CA 0.410 45.479 45.100 -0.052 0.000 0.871 93 G HN 0.874 nan 8.290 nan 0.000 0.540 94 D N 0.236 120.601 120.400 -0.058 0.000 2.269 94 D HA 0.176 4.813 4.640 -0.004 0.000 0.208 94 D C 2.239 178.497 176.300 -0.069 0.000 0.963 94 D CA 1.601 55.569 54.000 -0.055 0.000 0.864 94 D CB -0.192 40.580 40.800 -0.047 0.000 0.936 94 D HN 0.970 nan 8.370 nan 0.000 0.505 95 A N 0.327 123.087 122.820 -0.100 0.000 2.460 95 A HA 0.029 4.346 4.320 -0.004 0.000 0.258 95 A C 0.877 178.388 177.584 -0.123 0.000 1.300 95 A CA -0.367 51.592 52.037 -0.129 0.000 0.913 95 A CB -0.202 18.674 19.000 -0.206 0.000 1.031 95 A HN -0.105 nan 8.150 nan 0.000 0.512 96 K N 0.444 120.791 120.400 -0.088 0.000 2.504 96 K HA 0.164 4.482 4.320 -0.004 0.000 0.278 96 K C 1.214 177.782 176.600 -0.052 0.000 1.025 96 K CA 1.345 57.593 56.287 -0.066 0.000 1.093 96 K CB -0.104 32.367 32.500 -0.047 0.000 0.873 96 K HN 0.863 nan 8.250 nan 0.000 0.483 97 G N 2.357 111.132 108.800 -0.042 0.000 2.213 97 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.236 97 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.236 97 G C -0.014 174.876 174.900 -0.017 0.000 0.991 97 G CA 0.181 45.266 45.100 -0.025 0.000 0.629 97 G HN 0.629 nan 8.290 nan 0.000 0.517 98 S N 1.232 116.910 115.700 -0.037 0.000 2.560 98 S HA 0.522 4.989 4.470 -0.004 0.000 0.284 98 S C 0.618 175.277 174.600 0.097 0.000 1.327 98 S CA 0.125 58.320 58.200 -0.009 0.000 1.055 98 S CB 0.714 63.843 63.200 -0.118 0.000 0.868 98 S HN 0.573 nan 8.310 nan 0.000 0.506 99 R N 0.966 121.545 120.500 0.133 0.000 2.670 99 R HA 0.721 5.058 4.340 -0.004 0.000 0.289 99 R C 0.313 176.634 176.300 0.036 0.000 0.965 99 R CA -0.769 55.377 56.100 0.078 0.000 0.899 99 R CB 1.977 32.239 30.300 -0.063 0.000 1.173 99 R HN 0.705 nan 8.270 nan 0.000 0.456 100 G N 1.221 109.859 108.800 -0.270 0.000 3.021 100 G HA2 0.698 4.655 3.960 -0.004 0.000 0.290 100 G HA3 0.698 4.655 3.960 -0.004 0.000 0.290 100 G C -1.567 172.853 174.900 -0.800 0.000 1.291 100 G CA -0.520 44.198 45.100 -0.637 0.000 0.834 100 G HN 0.298 nan 8.290 nan 0.000 0.564 101 F N -0.641 119.181 119.950 -0.213 0.000 2.576 101 F HA 0.501 5.025 4.527 -0.004 0.000 0.313 101 F C 0.244 175.985 175.800 -0.099 0.000 1.078 101 F CA -0.876 57.076 58.000 -0.081 0.000 0.921 101 F CB 2.414 41.417 39.000 0.006 0.000 1.232 101 F HN 0.212 nan 8.300 nan 0.000 0.459 102 V N 1.619 121.618 119.914 0.142 0.000 2.529 102 V HA 0.089 4.206 4.120 -0.004 0.000 0.292 102 V C 0.886 177.049 176.094 0.115 0.000 1.028 102 V CA 0.681 63.038 62.300 0.095 0.000 1.074 102 V CB 0.680 32.560 31.823 0.095 0.000 0.958 102 V HN 1.039 nan 8.190 nan 0.000 0.481 103 T N 0.783 115.390 114.554 0.088 0.000 3.014 103 T HA 0.509 4.857 4.350 -0.004 0.000 0.250 103 T C 0.699 175.443 174.700 0.072 0.000 1.060 103 T CA 0.454 62.598 62.100 0.074 0.000 1.040 103 T CB 0.599 69.506 68.868 0.066 0.000 0.971 103 T HN 1.178 nan 8.240 nan 0.000 0.497 104 G N 0.770 109.621 108.800 0.085 0.000 2.320 104 G HA2 0.510 4.468 3.960 -0.004 0.000 0.296 104 G HA3 0.510 4.468 3.960 -0.004 0.000 0.296 104 G C -2.334 172.637 174.900 0.120 0.000 1.306 104 G CA -0.819 44.340 45.100 0.100 0.000 0.836 104 G HN 0.578 nan 8.290 nan 0.000 0.517 105 K N -1.031 119.457 120.400 0.148 0.000 2.568 105 K HA 0.679 4.996 4.320 -0.004 0.000 0.273 105 K C -1.965 174.775 176.600 0.234 0.000 0.951 105 K CA -1.126 55.262 56.287 0.167 0.000 0.854 105 K CB 2.453 35.025 32.500 0.120 0.000 1.424 105 K HN 0.771 nan 8.250 nan 0.000 0.427 106 H N 0.197 119.329 119.070 0.103 0.000 2.924 106 H HA 0.429 4.983 4.556 -0.004 0.000 0.333 106 H C -0.600 174.739 175.328 0.017 0.000 0.979 106 H CA -0.075 56.024 56.048 0.086 0.000 1.326 106 H CB 1.648 31.443 29.762 0.056 0.000 1.600 106 H HN 0.920 nan 8.280 nan 0.000 0.520 107 G N 1.788 110.369 108.800 -0.364 0.000 2.572 107 G HA2 0.461 4.418 3.960 -0.004 0.000 0.261 107 G HA3 0.461 4.418 3.960 -0.004 0.000 0.261 107 G C 0.697 175.303 174.900 -0.490 0.000 1.197 107 G CA 0.158 45.071 45.100 -0.312 0.000 0.870 107 G HN 1.289 nan 8.290 nan 0.000 0.548 108 G N -0.980 107.655 108.800 -0.275 0.000 4.794 108 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.275 108 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.275 108 G C 1.618 176.381 174.900 -0.229 0.000 1.648 108 G CA 1.428 46.391 45.100 -0.229 0.000 1.154 108 G HN 1.929 nan 8.290 nan 0.000 0.680 109 V N -1.141 118.575 119.914 -0.330 0.000 2.759 109 V HA 0.150 4.267 4.120 -0.004 0.000 0.256 109 V C 1.052 176.947 176.094 -0.332 0.000 1.080 109 V CA 1.874 63.958 62.300 -0.361 0.000 1.101 109 V CB -0.996 30.477 31.823 -0.583 0.000 0.698 109 V HN 1.328 nan 8.190 nan 0.000 0.477 110 N N 1.096 119.616 118.700 -0.300 0.000 2.663 110 N HA -0.178 4.559 4.740 -0.004 0.000 0.263 110 N C -0.383 175.165 175.510 0.062 0.000 1.109 110 N CA 1.099 54.086 53.050 -0.105 0.000 0.701 110 N CB -1.978 36.483 38.487 -0.043 0.000 0.879 110 N HN 0.911 nan 8.380 nan 0.000 0.550 111 H N -1.184 117.904 119.070 0.029 0.000 2.469 111 H HA 0.565 5.118 4.556 -0.004 0.000 0.342 111 H C 0.012 175.384 175.328 0.073 0.000 1.115 111 H CA -1.085 54.996 56.048 0.056 0.000 1.204 111 H CB 1.640 31.446 29.762 0.074 0.000 1.492 111 H HN -0.055 nan 8.280 nan 0.000 0.499 112 V N 5.018 125.044 119.914 0.186 0.000 2.472 112 V HA 0.209 4.326 4.120 -0.004 0.000 0.290 112 V C -0.056 176.102 176.094 0.106 0.000 1.037 112 V CA -0.622 61.755 62.300 0.128 0.000 0.908 112 V CB 1.308 33.186 31.823 0.091 0.000 0.985 112 V HN 0.486 nan 8.190 nan 0.000 0.454 113 L N 5.248 126.531 121.223 0.099 0.000 2.317 113 L HA 0.766 5.103 4.340 -0.004 0.000 0.281 113 L C -0.764 176.130 176.870 0.040 0.000 1.024 113 L CA -0.752 54.132 54.840 0.073 0.000 0.810 113 L CB 1.810 43.922 42.059 0.089 0.000 1.240 113 L HN 0.316 nan 8.230 nan 0.000 0.427 114 V N 0.780 120.696 119.914 0.003 0.000 2.638 114 V HA 0.272 4.389 4.120 -0.004 0.000 0.306 114 V C -0.939 175.078 176.094 -0.128 0.000 1.052 114 V CA -0.689 61.546 62.300 -0.109 0.000 0.885 114 V CB 1.971 33.664 31.823 -0.215 0.000 0.999 114 V HN 0.709 nan 8.190 nan 0.000 0.424 115 H N 4.018 122.952 119.070 -0.226 0.000 2.552 115 H HA 0.683 5.236 4.556 -0.004 0.000 0.311 115 H C -1.385 173.732 175.328 -0.352 0.000 1.071 115 H CA -0.231 55.727 56.048 -0.150 0.000 1.307 115 H CB 0.662 30.426 29.762 0.002 0.000 1.416 115 H HN 0.433 nan 8.280 nan 0.000 0.464 116 F N 2.056 121.694 119.950 -0.520 0.000 2.556 116 F HA 0.271 4.796 4.527 -0.004 0.000 0.327 116 F C 0.418 175.870 175.800 -0.579 0.000 1.059 116 F CA -1.168 56.591 58.000 -0.401 0.000 0.953 116 F CB 1.156 40.039 39.000 -0.195 0.000 1.227 116 F HN 0.459 nan 8.300 nan 0.000 0.478 117 E N 1.070 121.254 120.200 -0.026 0.000 2.437 117 E HA -0.082 4.265 4.350 -0.004 0.000 0.263 117 E C 1.046 177.664 176.600 0.030 0.000 1.030 117 E CA 0.268 56.688 56.400 0.034 0.000 0.934 117 E CB 0.541 30.304 29.700 0.105 0.000 0.943 117 E HN 0.768 nan 8.360 nan 0.000 0.444 118 E N 2.054 122.286 120.200 0.055 0.000 2.130 118 E HA -0.259 4.088 4.350 -0.004 0.000 0.196 118 E C 0.955 177.588 176.600 0.054 0.000 0.998 118 E CA 1.635 58.073 56.400 0.063 0.000 0.806 118 E CB 0.243 29.993 29.700 0.082 0.000 0.738 118 E HN 0.400 nan 8.360 nan 0.000 0.459 119 E N -0.131 120.094 120.200 0.043 0.000 2.118 119 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 119 E C 2.047 178.650 176.600 0.005 0.000 0.992 119 E CA 1.269 57.683 56.400 0.024 0.000 0.804 119 E CB -0.229 29.483 29.700 0.021 0.000 0.741 119 E HN 0.139 nan 8.360 nan 0.000 0.458 120 V N 0.857 120.767 119.914 -0.006 0.000 2.515 120 V HA -0.206 3.912 4.120 -0.004 0.000 0.250 120 V C 2.086 178.128 176.094 -0.086 0.000 1.058 120 V CA 1.333 63.588 62.300 -0.075 0.000 1.064 120 V CB -0.459 31.291 31.823 -0.123 0.000 0.675 120 V HN 0.265 nan 8.190 nan 0.000 0.461 121 L N 0.508 121.726 121.223 -0.009 0.000 2.141 121 L HA -0.049 4.288 4.340 -0.004 0.000 0.209 121 L C 2.507 179.464 176.870 0.145 0.000 1.094 121 L CA 1.574 56.440 54.840 0.044 0.000 0.763 121 L CB -0.991 41.140 42.059 0.121 0.000 0.908 121 L HN 0.462 nan 8.230 nan 0.000 0.437 122 G N -0.357 108.506 108.800 0.106 0.000 2.679 122 G HA2 -0.134 3.823 3.960 -0.004 0.000 0.212 122 G HA3 -0.134 3.823 3.960 -0.004 0.000 0.212 122 G C 1.587 176.499 174.900 0.020 0.000 1.137 122 G CA 0.166 45.304 45.100 0.064 0.000 0.787 122 G HN 0.324 nan 8.290 nan 0.000 0.534 123 K N -0.689 119.705 120.400 -0.009 0.000 2.354 123 K HA 0.318 4.636 4.320 -0.004 0.000 0.194 123 K C 0.672 177.238 176.600 -0.057 0.000 1.038 123 K CA -0.320 55.944 56.287 -0.040 0.000 1.052 123 K CB 0.388 32.852 32.500 -0.060 0.000 0.861 123 K HN 0.220 nan 8.250 nan 0.000 0.535 127 G N 3.211 111.987 108.800 -0.040 0.000 2.213 127 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.236 127 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.236 127 G C -0.131 174.750 174.900 -0.031 0.000 0.991 127 G CA 0.161 45.243 45.100 -0.030 0.000 0.629 127 G HN 0.709 nan 8.290 nan 0.000 0.517 128 D N 1.730 122.105 120.400 -0.041 0.000 2.443 128 D HA 0.387 5.024 4.640 -0.004 0.000 0.239 128 D C 0.874 177.153 176.300 -0.034 0.000 1.136 128 D CA 0.394 54.367 54.000 -0.046 0.000 0.879 128 D CB 0.647 41.404 40.800 -0.071 0.000 1.195 128 D HN 0.417 nan 8.370 nan 0.000 0.443 129 K N 1.869 122.253 120.400 -0.027 0.000 2.270 129 K HA 0.333 4.650 4.320 -0.004 0.000 0.276 129 K C -0.158 176.441 176.600 -0.001 0.000 1.023 129 K CA -0.296 55.983 56.287 -0.012 0.000 0.955 129 K CB 1.108 33.602 32.500 -0.010 0.000 0.975 129 K HN 0.290 nan 8.250 nan 0.000 0.471 130 I N 3.708 124.288 120.570 0.018 0.000 2.499 130 I HA 0.225 4.392 4.170 -0.004 0.000 0.288 130 I C -0.980 175.163 176.117 0.042 0.000 1.048 130 I CA -0.905 60.424 61.300 0.048 0.000 1.062 130 I CB 1.489 39.535 38.000 0.076 0.000 1.238 130 I HN 0.465 nan 8.210 nan 0.000 0.426 131 L N 7.937 129.188 121.223 0.046 0.000 2.305 131 L HA 0.613 4.951 4.340 -0.004 0.000 0.284 131 L C -0.876 176.017 176.870 0.038 0.000 1.013 131 L CA -0.002 54.858 54.840 0.034 0.000 0.819 131 L CB 1.078 43.150 42.059 0.021 0.000 1.227 131 L HN 0.391 nan 8.230 nan 0.000 0.417 132 I N 5.089 125.682 120.570 0.039 0.000 2.321 132 I HA 0.307 4.474 4.170 -0.004 0.000 0.291 132 I C 0.118 176.261 176.117 0.044 0.000 0.998 132 I CA -0.394 60.931 61.300 0.042 0.000 1.227 132 I CB 1.013 39.045 38.000 0.052 0.000 1.368 132 I HN 0.485 nan 8.210 nan 0.000 0.466 133 K N 6.463 126.888 120.400 0.041 0.000 2.150 133 K HA 0.468 4.785 4.320 -0.004 0.000 0.261 133 K C -0.074 176.589 176.600 0.104 0.000 1.127 133 K CA -0.345 55.967 56.287 0.042 0.000 0.989 133 K CB 0.577 33.079 32.500 0.003 0.000 1.475 133 K HN 0.692 nan 8.250 nan 0.000 0.391 134 A N 2.673 125.561 122.820 0.114 0.000 2.450 134 A HA 0.292 4.609 4.320 -0.004 0.000 0.255 134 A C -1.103 176.649 177.584 0.280 0.000 1.096 134 A CA -0.043 52.090 52.037 0.161 0.000 0.778 134 A CB 0.026 19.093 19.000 0.112 0.000 1.031 134 A HN 0.778 nan 8.150 nan 0.000 0.494 135 W N 1.504 122.818 121.300 0.023 0.000 4.000 135 W HA 0.500 5.157 4.660 -0.004 0.000 0.302 135 W C 0.242 176.770 176.519 0.015 0.000 1.206 135 W CA 0.080 57.437 57.345 0.019 0.000 1.286 135 W CB 0.895 30.370 29.460 0.025 0.000 1.234 135 W HN 1.505 nan 8.180 nan 0.000 0.477 136 G N 2.907 111.555 108.800 -0.253 0.000 3.302 136 G HA2 -0.105 3.852 3.960 -0.004 0.000 0.216 136 G HA3 -0.105 3.852 3.960 -0.004 0.000 0.216 136 G C -0.138 174.622 174.900 -0.233 0.000 1.008 136 G CA -0.660 44.209 45.100 -0.385 0.000 0.852 136 G HN 0.273 nan 8.290 nan 0.000 0.485 137 Q N 0.817 120.550 119.800 -0.112 0.000 2.297 137 Q HA 0.477 4.814 4.340 -0.004 0.000 0.267 137 Q C 1.203 177.157 176.000 -0.076 0.000 1.006 137 Q CA 1.153 56.909 55.803 -0.079 0.000 0.896 137 Q CB 1.063 29.783 28.738 -0.030 0.000 1.186 137 Q HN 1.437 nan 8.270 nan 0.000 0.392 138 G N 1.585 110.333 108.800 -0.088 0.000 2.218 138 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.216 138 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.216 138 G C -0.165 174.668 174.900 -0.113 0.000 0.994 138 G CA -0.108 44.947 45.100 -0.075 0.000 0.637 138 G HN 0.483 nan 8.290 nan 0.000 0.505 139 L N 1.725 122.843 121.223 -0.176 0.000 2.540 139 L HA 0.577 4.914 4.340 -0.004 0.000 0.276 139 L C 0.307 177.054 176.870 -0.205 0.000 1.212 139 L CA 0.577 55.277 54.840 -0.234 0.000 0.893 139 L CB 0.279 42.127 42.059 -0.352 0.000 1.138 139 L HN 0.253 nan 8.230 nan 0.000 0.491 140 K N 5.504 125.798 120.400 -0.178 0.000 2.422 140 K HA 0.512 4.829 4.320 -0.004 0.000 0.251 140 K C -1.332 175.186 176.600 -0.138 0.000 0.933 140 K CA -0.771 55.432 56.287 -0.139 0.000 0.798 140 K CB 1.777 34.226 32.500 -0.085 0.000 1.238 140 K HN 0.514 nan 8.250 nan 0.000 0.428 141 L N 4.901 126.066 121.223 -0.097 0.000 2.268 141 L HA 0.231 4.568 4.340 -0.004 0.000 0.289 141 L C 1.099 177.964 176.870 -0.008 0.000 1.064 141 L CA -0.295 54.530 54.840 -0.026 0.000 0.824 141 L CB 0.272 42.374 42.059 0.072 0.000 1.202 141 L HN 0.578 nan 8.230 nan 0.000 0.433 142 L N 1.802 123.002 121.223 -0.038 0.000 2.275 142 L HA -0.094 4.244 4.340 -0.004 0.000 0.215 142 L C 1.172 177.985 176.870 -0.095 0.000 1.119 142 L CA 0.835 55.643 54.840 -0.054 0.000 0.790 142 L CB -0.149 41.883 42.059 -0.045 0.000 0.919 142 L HN 0.675 nan 8.230 nan 0.000 0.443 143 D N -1.736 118.564 120.400 -0.166 0.000 2.349 143 D HA 0.046 4.684 4.640 -0.004 0.000 0.214 143 D C 0.419 176.321 176.300 -0.663 0.000 1.063 143 D CA 0.541 54.310 54.000 -0.385 0.000 0.847 143 D CB 0.324 40.850 40.800 -0.456 0.000 0.933 143 D HN 0.371 nan 8.370 nan 0.000 0.513 144 H N -0.072 118.985 119.070 -0.021 0.000 2.514 144 H HA 0.152 4.706 4.556 -0.004 0.000 0.226 144 H C -1.780 173.532 175.328 -0.026 0.000 1.421 144 H CA -1.087 54.950 56.048 -0.018 0.000 1.394 144 H CB 1.406 31.162 29.762 -0.010 0.000 1.701 144 H HN -0.008 nan 8.280 nan 0.000 0.515 145 P HA -0.117 nan 4.420 nan 0.000 0.220 145 P C 0.693 178.001 177.300 0.015 0.000 1.148 145 P CA 1.045 64.150 63.100 0.008 0.000 0.803 145 P CB 0.550 32.245 31.700 -0.008 0.000 0.782 146 D N -0.705 119.712 120.400 0.029 0.000 2.339 146 D HA 0.052 4.690 4.640 -0.004 0.000 0.217 146 D C 0.288 176.594 176.300 0.011 0.000 1.050 146 D CA 0.270 54.281 54.000 0.018 0.000 0.856 146 D CB 0.397 41.209 40.800 0.020 0.000 0.922 146 D HN 0.068 nan 8.370 nan 0.000 0.518 147 V N 2.767 122.696 119.914 0.025 0.000 2.318 147 V HA 0.115 4.233 4.120 -0.004 0.000 0.271 147 V C 0.284 176.364 176.094 -0.023 0.000 1.030 147 V CA -0.688 61.613 62.300 0.003 0.000 0.844 147 V CB 1.245 33.075 31.823 0.012 0.000 1.015 147 V HN -0.170 nan 8.190 nan 0.000 0.460 148 K N 4.352 124.720 120.400 -0.053 0.000 2.174 148 K HA 0.648 4.965 4.320 -0.004 0.000 0.275 148 K C -0.121 176.427 176.600 -0.086 0.000 1.015 148 K CA -0.256 55.978 56.287 -0.089 0.000 0.933 148 K CB 1.984 34.403 32.500 -0.136 0.000 1.025 148 K HN 0.551 nan 8.250 nan 0.000 0.463 152 I N 1.250 121.799 120.570 -0.035 0.000 2.512 152 I HA 0.249 4.416 4.170 -0.004 0.000 0.287 152 I C -0.651 175.416 176.117 -0.083 0.000 1.069 152 I CA -0.757 60.537 61.300 -0.010 0.000 1.056 152 I CB 1.547 39.587 38.000 0.066 0.000 1.229 152 I HN -0.046 nan 8.210 nan 0.000 0.429 153 D N 8.998 129.381 120.400 -0.028 0.000 2.487 153 D HA 0.036 4.673 4.640 -0.004 0.000 0.243 153 D C -1.800 174.404 176.300 -0.161 0.000 1.154 153 D CA -0.870 53.088 54.000 -0.070 0.000 0.876 153 D CB 1.814 42.688 40.800 0.124 0.000 1.161 153 D HN 0.321 nan 8.370 nan 0.000 0.478 154 P HA -0.125 nan 4.420 nan 0.000 0.216 154 P C 0.694 177.966 177.300 -0.047 0.000 1.150 154 P CA 0.889 63.765 63.100 -0.374 0.000 0.837 154 P CB 0.328 31.581 31.700 -0.744 0.000 0.786 155 D N -1.021 119.416 120.400 0.062 0.000 2.117 155 D HA -0.105 4.533 4.640 -0.004 0.000 0.198 155 D C 1.858 178.208 176.300 0.085 0.000 0.982 155 D CA 0.841 54.937 54.000 0.159 0.000 0.828 155 D CB -0.758 40.203 40.800 0.268 0.000 0.967 155 D HN 0.060 nan 8.370 nan 0.000 0.464 156 L N 0.284 121.550 121.223 0.073 0.000 2.083 156 L HA -0.081 4.256 4.340 -0.004 0.000 0.209 156 L C 2.057 178.902 176.870 -0.042 0.000 1.083 156 L CA 1.233 56.070 54.840 -0.004 0.000 0.752 156 L CB -0.812 41.260 42.059 0.022 0.000 0.899 156 L HN -0.065 nan 8.230 nan 0.000 0.433 157 F N 0.838 120.716 119.950 -0.120 0.000 2.161 157 F HA -0.241 4.283 4.527 -0.004 0.000 0.300 157 F C 2.232 177.949 175.800 -0.138 0.000 1.089 157 F CA 1.997 59.919 58.000 -0.129 0.000 1.282 157 F CB -0.178 38.744 39.000 -0.130 0.000 1.010 157 F HN 0.250 nan 8.300 nan 0.000 0.485 158 E N -0.098 120.112 120.200 0.016 0.000 2.409 158 E HA -0.156 4.192 4.350 -0.004 0.000 0.198 158 E C 1.416 177.890 176.600 -0.210 0.000 1.024 158 E CA 0.758 57.118 56.400 -0.066 0.000 0.861 158 E CB -0.102 29.631 29.700 0.054 0.000 0.788 158 E HN 0.512 nan 8.360 nan 0.000 0.521 159 K N 0.218 120.423 120.400 -0.326 0.000 2.358 159 K HA 0.145 4.462 4.320 -0.004 0.000 0.197 159 K C 1.229 177.382 176.600 -0.746 0.000 1.025 159 K CA 0.012 55.979 56.287 -0.533 0.000 1.104 159 K CB 0.535 32.624 32.500 -0.685 0.000 0.855 159 K HN 0.135 nan 8.250 nan 0.000 0.531 160 L N 0.470 121.367 121.223 -0.544 0.000 2.612 160 L HA 0.096 4.434 4.340 -0.004 0.000 0.230 160 L C 0.949 177.655 176.870 -0.273 0.000 1.140 160 L CA 0.266 54.855 54.840 -0.418 0.000 0.896 160 L CB -0.301 41.523 42.059 -0.392 0.000 1.065 160 L HN 0.400 nan 8.230 nan 0.000 0.447 161 G N 0.995 109.643 108.800 -0.253 0.000 2.153 161 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.252 161 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.252 161 G C 0.266 175.076 174.900 -0.150 0.000 0.994 161 G CA -0.107 44.903 45.100 -0.151 0.000 0.698 161 G HN 0.329 nan 8.290 nan 0.000 0.521 162 I N 0.369 120.800 120.570 -0.230 0.000 2.529 162 I HA 0.319 4.486 4.170 -0.004 0.000 0.284 162 I C 0.702 176.739 176.117 -0.133 0.000 1.082 162 I CA 0.299 61.475 61.300 -0.208 0.000 1.406 162 I CB 0.953 38.731 38.000 -0.370 0.000 1.405 162 I HN 0.167 nan 8.210 nan 0.000 0.548 163 Q N 5.199 124.962 119.800 -0.063 0.000 2.359 163 Q HA 0.368 4.706 4.340 -0.004 0.000 0.274 163 Q C -1.268 174.743 176.000 0.019 0.000 1.074 163 Q CA -0.845 54.935 55.803 -0.038 0.000 0.810 163 Q CB 2.814 31.507 28.738 -0.076 0.000 1.342 163 Q HN 0.525 nan 8.270 nan 0.000 0.427 164 E N 2.058 122.268 120.200 0.018 0.000 2.289 164 E HA 0.296 4.643 4.350 -0.004 0.000 0.278 164 E C -0.710 175.933 176.600 0.071 0.000 1.032 164 E CA -0.024 56.416 56.400 0.068 0.000 0.854 164 E CB 1.041 30.816 29.700 0.124 0.000 1.046 164 E HN 0.239 nan 8.360 nan 0.000 0.409 165 K N 2.957 123.438 120.400 0.134 0.000 2.570 165 K HA 0.121 4.438 4.320 -0.004 0.000 0.256 165 K C -0.952 175.737 176.600 0.149 0.000 0.939 165 K CA -0.548 55.797 56.287 0.096 0.000 0.833 165 K CB 0.781 33.266 32.500 -0.024 0.000 1.318 165 K HN 0.423 nan 8.250 nan 0.000 0.433 166 N N 2.525 121.284 118.700 0.099 0.000 2.747 166 N HA -0.190 4.547 4.740 -0.004 0.000 0.249 166 N C 0.411 175.977 175.510 0.093 0.000 1.107 166 N CA 1.786 54.887 53.050 0.085 0.000 0.707 166 N CB -1.244 37.294 38.487 0.085 0.000 1.054 166 N HN 1.184 nan 8.380 nan 0.000 0.555 167 G N -1.142 107.732 108.800 0.124 0.000 2.153 167 G HA2 -0.351 3.606 3.960 -0.004 0.000 0.252 167 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.252 167 G C -0.039 174.965 174.900 0.173 0.000 0.994 167 G CA 1.073 46.267 45.100 0.158 0.000 0.698 167 G HN 0.566 nan 8.290 nan 0.000 0.521 168 K N -0.397 120.079 120.400 0.128 0.000 2.328 168 K HA 0.710 5.028 4.320 -0.004 0.000 0.246 168 K C -0.285 176.306 176.600 -0.016 0.000 0.955 168 K CA -1.170 55.126 56.287 0.015 0.000 0.817 168 K CB 1.843 34.312 32.500 -0.053 0.000 1.208 168 K HN 0.008 nan 8.250 nan 0.000 0.432 169 I N 2.983 123.464 120.570 -0.148 0.000 2.330 169 I HA 0.196 4.364 4.170 -0.004 0.000 0.289 169 I C 0.029 176.060 176.117 -0.143 0.000 1.001 169 I CA -0.414 60.806 61.300 -0.134 0.000 1.193 169 I CB 0.765 38.631 38.000 -0.224 0.000 1.345 169 I HN 0.469 nan 8.210 nan 0.000 0.461 170 H N 5.411 124.425 119.070 -0.093 0.000 2.489 170 H HA 0.520 5.073 4.556 -0.005 0.000 0.322 170 H C -0.686 174.586 175.328 -0.092 0.000 1.091 170 H CA -0.625 55.378 56.048 -0.075 0.000 1.291 170 H CB 2.419 32.146 29.762 -0.059 0.000 1.436 170 H HN 0.238 nan 8.280 nan 0.000 0.480 171 V N 5.369 125.283 119.914 -0.001 0.000 2.482 171 V HA 0.191 4.308 4.120 -0.004 0.000 0.295 171 V C -2.353 173.722 176.094 -0.032 0.000 1.026 171 V CA -2.026 60.247 62.300 -0.045 0.000 0.856 171 V CB 1.680 33.463 31.823 -0.066 0.000 1.001 171 V HN 0.637 nan 8.190 nan 0.000 0.424 172 P HA 0.289 nan 4.420 nan 0.000 0.271 172 P C -0.662 176.624 177.300 -0.025 0.000 1.220 172 P CA 0.143 63.229 63.100 -0.023 0.000 0.768 172 P CB 0.947 32.635 31.700 -0.021 0.000 0.848 173 V N 1.163 121.065 119.914 -0.019 0.000 3.007 173 V HA 0.413 4.530 4.120 -0.004 0.000 0.311 173 V C 0.903 176.987 176.094 -0.016 0.000 1.120 173 V CA -0.658 61.631 62.300 -0.019 0.000 0.980 173 V CB 1.726 33.534 31.823 -0.026 0.000 1.033 173 V HN 0.319 nan 8.190 nan 0.000 0.429 174 V N -0.690 119.215 119.914 -0.015 0.000 2.951 174 V HA 0.742 4.860 4.120 -0.004 0.000 0.255 174 V C 0.795 176.877 176.094 -0.019 0.000 1.088 174 V CA 1.179 63.471 62.300 -0.014 0.000 1.109 174 V CB -0.364 31.453 31.823 -0.010 0.000 0.724 174 V HN 2.126 nan 8.190 nan 0.000 0.471 175 A N -0.199 122.606 122.820 -0.025 0.000 2.604 175 A HA 0.737 5.054 4.320 -0.004 0.000 0.295 175 A C -1.041 176.518 177.584 -0.041 0.000 1.067 175 A CA -0.963 51.054 52.037 -0.033 0.000 0.683 175 A CB 1.363 20.343 19.000 -0.034 0.000 1.281 175 A HN 0.323 nan 8.150 nan 0.000 0.407 176 K N 1.564 121.936 120.400 -0.047 0.000 2.394 176 K HA 0.632 4.949 4.320 -0.004 0.000 0.260 176 K C -1.347 175.207 176.600 -0.076 0.000 0.967 176 K CA -0.157 56.096 56.287 -0.056 0.000 0.855 176 K CB 1.901 34.373 32.500 -0.045 0.000 1.101 176 K HN 0.564 nan 8.250 nan 0.000 0.433 177 I N 4.646 125.153 120.570 -0.104 0.000 2.354 177 I HA 0.266 4.434 4.170 -0.004 0.000 0.292 177 I C -2.263 173.735 176.117 -0.197 0.000 0.989 177 I CA -2.645 58.565 61.300 -0.150 0.000 1.188 177 I CB 1.505 39.404 38.000 -0.169 0.000 1.342 177 I HN 0.266 nan 8.210 nan 0.000 0.457 178 P HA 0.068 nan 4.420 nan 0.000 0.271 178 P C 0.481 177.554 177.300 -0.378 0.000 1.218 178 P CA -0.111 62.803 63.100 -0.312 0.000 0.780 178 P CB 0.955 32.354 31.700 -0.501 0.000 0.901 179 A N 3.307 125.998 122.820 -0.216 0.000 1.927 179 A HA -0.210 4.108 4.320 -0.004 0.000 0.220 179 A C 1.310 178.824 177.584 -0.117 0.000 1.185 179 A CA 1.442 53.358 52.037 -0.201 0.000 0.639 179 A CB -1.809 17.380 19.000 0.316 0.000 0.820 179 A HN 0.790 nan 8.150 nan 0.000 0.451 184 S N 0.923 116.606 115.700 -0.027 0.000 2.626 184 S HA 0.397 4.864 4.470 -0.004 0.000 0.303 184 S C 1.459 176.156 174.600 0.161 0.000 1.256 184 S CA 1.894 60.081 58.200 -0.022 0.000 1.069 184 S CB -0.143 62.892 63.200 -0.276 0.000 0.807 184 S HN 2.473 nan 8.310 nan 0.000 0.500 185 G N 4.170 113.060 108.800 0.151 0.000 2.238 185 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.217 185 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.217 185 G C 0.219 175.178 174.900 0.097 0.000 0.996 185 G CA -0.147 45.049 45.100 0.161 0.000 0.632 185 G HN 0.764 nan 8.290 nan 0.000 0.503 186 I N 1.603 122.266 120.570 0.155 0.000 2.752 186 I HA 0.311 4.479 4.170 -0.004 0.000 0.289 186 I C 1.776 177.889 176.117 -0.006 0.000 1.197 186 I CA 2.048 63.376 61.300 0.047 0.000 1.432 186 I CB 0.523 38.607 38.000 0.139 0.000 1.359 186 I HN 1.086 nan 8.210 nan 0.000 0.571 187 G N 4.035 112.798 108.800 -0.063 0.000 2.194 187 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.236 187 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.236 187 G C 0.445 175.322 174.900 -0.038 0.000 0.987 187 G CA -0.105 44.970 45.100 -0.041 0.000 0.635 187 G HN 1.029 nan 8.290 nan 0.000 0.520 188 A N 0.600 123.390 122.820 -0.049 0.000 2.520 188 A HA 0.627 4.945 4.320 -0.004 0.000 0.235 188 A C 1.768 179.329 177.584 -0.039 0.000 1.065 188 A CA 1.343 53.357 52.037 -0.039 0.000 0.764 188 A CB 0.202 19.177 19.000 -0.041 0.000 1.002 188 A HN 1.052 nan 8.150 nan 0.000 0.502 189 S N 0.193 115.880 115.700 -0.022 0.000 2.374 189 S HA -0.059 4.408 4.470 -0.004 0.000 0.227 189 S C 1.058 175.658 174.600 -0.001 0.000 1.037 189 S CA 1.794 59.988 58.200 -0.009 0.000 1.024 189 S CB -0.158 63.040 63.200 -0.003 0.000 0.861 189 S HN 0.983 nan 8.310 nan 0.000 0.456 190 S N -0.244 115.449 115.700 -0.013 0.000 2.619 190 S HA 0.355 4.823 4.470 -0.004 0.000 0.280 190 S C 0.791 175.369 174.600 -0.037 0.000 1.150 190 S CA -0.332 57.861 58.200 -0.011 0.000 0.978 190 S CB 1.569 64.772 63.200 0.004 0.000 1.041 190 S HN 0.278 nan 8.310 nan 0.000 0.485 191 S N 3.764 119.427 115.700 -0.062 0.000 2.469 191 S HA -0.048 4.419 4.470 -0.004 0.000 0.238 191 S C 1.742 176.322 174.600 -0.034 0.000 0.998 191 S CA 0.816 58.973 58.200 -0.072 0.000 0.957 191 S CB -0.417 62.725 63.200 -0.097 0.000 0.764 191 S HN 0.961 nan 8.310 nan 0.000 0.514 192 A N 1.488 124.290 122.820 -0.030 0.000 2.167 192 A HA 0.198 4.516 4.320 -0.004 0.000 0.214 192 A C 2.064 179.650 177.584 0.003 0.000 1.151 192 A CA 0.991 53.019 52.037 -0.016 0.000 0.735 192 A CB -0.413 18.576 19.000 -0.019 0.000 0.802 192 A HN 0.821 nan 8.150 nan 0.000 0.467 193 S N -2.859 112.843 115.700 0.003 0.000 2.819 193 S HA 0.399 4.866 4.470 -0.004 0.000 0.249 193 S C 0.151 174.758 174.600 0.012 0.000 1.030 193 S CA 0.427 58.633 58.200 0.010 0.000 1.052 193 S CB 0.052 63.255 63.200 0.005 0.000 1.017 193 S HN 0.356 nan 8.310 nan 0.000 0.576 194 T N 1.874 116.442 114.554 0.023 0.000 2.749 194 T HA 0.462 4.810 4.350 -0.004 0.000 0.310 194 T C -2.419 172.340 174.700 0.099 0.000 1.496 194 T CA -0.517 61.608 62.100 0.041 0.000 1.006 194 T CB 1.597 70.473 68.868 0.014 0.000 1.457 194 T HN 0.373 nan 8.240 nan 0.000 0.497 195 D N 0.769 121.267 120.400 0.164 0.000 2.385 195 D HA 0.499 5.136 4.640 -0.004 0.000 0.254 195 D C -0.574 175.937 176.300 0.351 0.000 1.053 195 D CA -0.467 53.692 54.000 0.265 0.000 0.992 195 D CB 0.834 41.827 40.800 0.322 0.000 1.145 195 D HN 0.789 nan 8.370 nan 0.000 0.523 196 Y N -2.615 117.762 120.300 0.128 0.000 2.581 196 Y HA 0.577 5.125 4.550 -0.004 0.000 0.345 196 Y C -1.374 174.592 175.900 0.110 0.000 1.036 196 Y CA -1.414 56.763 58.100 0.129 0.000 1.042 196 Y CB 1.601 40.122 38.460 0.102 0.000 1.289 196 Y HN 0.015 nan 8.280 nan 0.000 0.471 197 D N 2.564 123.029 120.400 0.109 0.000 2.210 197 D HA 0.414 5.051 4.640 -0.004 0.000 0.249 197 D C 0.030 176.240 176.300 -0.150 0.000 1.078 197 D CA -0.055 53.942 54.000 -0.004 0.000 0.875 197 D CB 1.761 42.625 40.800 0.107 0.000 1.175 197 D HN 0.550 nan 8.370 nan 0.000 0.440 201 S N 1.328 117.096 115.700 0.113 0.000 2.406 201 S HA 0.014 4.481 4.470 -0.004 0.000 0.228 201 S C 0.757 175.437 174.600 0.134 0.000 1.020 201 S CA 1.061 59.346 58.200 0.142 0.000 0.965 201 S CB -0.148 63.097 63.200 0.075 0.000 0.798 201 S HN 0.737 nan 8.310 nan 0.000 0.488 202 N N -0.109 118.551 118.700 -0.066 0.000 2.242 202 N HA 0.280 5.017 4.740 -0.004 0.000 0.292 202 N C -2.500 172.695 175.510 -0.525 0.000 1.125 202 N CA -1.611 51.219 53.050 -0.368 0.000 0.783 202 N CB 1.842 40.206 38.487 -0.205 0.000 1.558 202 N HN -0.123 nan 8.380 nan 0.000 0.472 203 P HA -0.078 nan 4.420 nan 0.000 0.220 203 P C 0.439 177.599 177.300 -0.233 0.000 1.148 203 P CA 1.308 64.107 63.100 -0.503 0.000 0.803 203 P CB 0.558 31.975 31.700 -0.471 0.000 0.782 204 E N 0.389 120.463 120.200 -0.211 0.000 2.209 204 E HA -0.168 4.180 4.350 -0.004 0.000 0.196 204 E C 1.549 178.096 176.600 -0.088 0.000 0.993 204 E CA 1.108 57.434 56.400 -0.124 0.000 0.819 204 E CB -1.009 28.626 29.700 -0.107 0.000 0.745 204 E HN 0.317 nan 8.360 nan 0.000 0.477 205 D N 0.009 120.354 120.400 -0.092 0.000 2.309 205 D HA -0.119 4.518 4.640 -0.004 0.000 0.212 205 D C 1.192 177.469 176.300 -0.037 0.000 0.968 205 D CA 0.814 54.786 54.000 -0.047 0.000 0.882 205 D CB 0.048 40.830 40.800 -0.030 0.000 0.918 205 D HN 0.275 nan 8.370 nan 0.000 0.503 206 L N -0.918 120.271 121.223 -0.057 0.000 2.667 206 L HA 0.272 4.610 4.340 -0.004 0.000 0.232 206 L C 1.323 178.165 176.870 -0.046 0.000 1.138 206 L CA 0.066 54.876 54.840 -0.049 0.000 0.921 206 L CB 0.242 42.273 42.059 -0.046 0.000 1.180 206 L HN 0.023 nan 8.230 nan 0.000 0.487 207 G N 1.245 110.017 108.800 -0.047 0.000 2.143 207 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.248 207 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.248 207 G C 0.120 174.994 174.900 -0.043 0.000 0.991 207 G CA 0.301 45.377 45.100 -0.040 0.000 0.689 207 G HN 0.288 nan 8.290 nan 0.000 0.522 208 V N -4.118 115.763 119.914 -0.055 0.000 2.914 208 V HA 0.933 5.051 4.120 -0.004 0.000 0.314 208 V C 1.083 177.135 176.094 -0.071 0.000 1.084 208 V CA -0.088 62.181 62.300 -0.052 0.000 0.963 208 V CB 1.298 33.097 31.823 -0.039 0.000 1.025 208 V HN 1.273 nan 8.190 nan 0.000 0.432 209 A N 1.268 124.053 122.820 -0.059 0.000 2.014 209 A HA 0.190 4.507 4.320 -0.004 0.000 0.218 209 A C 0.724 178.262 177.584 -0.076 0.000 1.163 209 A CA 1.891 53.888 52.037 -0.067 0.000 0.652 209 A CB -0.527 18.444 19.000 -0.048 0.000 0.808 209 A HN 1.077 nan 8.150 nan 0.000 0.449 210 D N -2.860 117.510 120.400 -0.050 0.000 2.654 210 D HA 0.522 5.160 4.640 -0.004 0.000 0.231 210 D C -1.761 174.559 176.300 0.033 0.000 1.239 210 D CA -0.375 53.617 54.000 -0.014 0.000 0.790 210 D CB 1.414 42.219 40.800 0.008 0.000 1.480 210 D HN 0.015 nan 8.370 nan 0.000 0.442 211 L N 1.826 123.127 121.223 0.130 0.000 2.381 211 L HA 0.572 4.909 4.340 -0.004 0.000 0.274 211 L C -1.031 175.925 176.870 0.143 0.000 0.988 211 L CA -0.310 54.615 54.840 0.140 0.000 0.824 211 L CB 1.442 43.624 42.059 0.205 0.000 1.263 211 L HN 0.319 nan 8.230 nan 0.000 0.410 212 K N 4.903 125.347 120.400 0.074 0.000 2.156 212 K HA 0.559 4.877 4.320 -0.004 0.000 0.250 212 K C -1.003 175.615 176.600 0.031 0.000 0.955 212 K CA -0.887 55.438 56.287 0.063 0.000 0.855 212 K CB 1.727 34.254 32.500 0.044 0.000 1.101 212 K HN 0.515 nan 8.250 nan 0.000 0.434 213 L N 1.585 122.829 121.223 0.035 0.000 2.559 213 L HA 0.009 4.347 4.340 -0.004 0.000 0.274 213 L C 1.304 178.176 176.870 0.004 0.000 1.205 213 L CA 0.893 55.739 54.840 0.011 0.000 0.907 213 L CB -0.096 41.976 42.059 0.022 0.000 1.153 213 L HN 1.122 nan 8.230 nan 0.000 0.490 214 G N 1.550 110.349 108.800 -0.003 0.000 2.194 214 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.236 214 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.236 214 G C 0.063 174.962 174.900 -0.001 0.000 0.987 214 G CA -0.321 44.776 45.100 -0.005 0.000 0.635 214 G HN 0.605 nan 8.290 nan 0.000 0.520 215 D N 0.441 120.839 120.400 -0.002 0.000 2.414 215 D HA 0.457 5.094 4.640 -0.004 0.000 0.242 215 D C 0.781 177.080 176.300 -0.001 0.000 1.129 215 D CA 0.113 54.113 54.000 -0.001 0.000 0.885 215 D CB 0.796 41.596 40.800 -0.000 0.000 1.198 215 D HN 0.259 nan 8.370 nan 0.000 0.437 216 I N 2.171 122.743 120.570 0.002 0.000 2.342 216 I HA 0.191 4.358 4.170 -0.004 0.000 0.291 216 I C 0.279 176.388 176.117 -0.014 0.000 1.010 216 I CA -0.444 60.853 61.300 -0.004 0.000 1.308 216 I CB 1.042 39.039 38.000 -0.005 0.000 1.400 216 I HN 0.072 nan 8.210 nan 0.000 0.488 217 V N 2.854 122.756 119.914 -0.019 0.000 3.074 217 V HA 0.993 5.110 4.120 -0.004 0.000 0.314 217 V C -0.269 175.806 176.094 -0.031 0.000 1.117 217 V CA -0.972 61.309 62.300 -0.031 0.000 1.014 217 V CB 1.668 33.465 31.823 -0.044 0.000 1.057 217 V HN 0.774 nan 8.190 nan 0.000 0.438 218 A N 2.696 125.492 122.820 -0.040 0.000 2.324 218 A HA 0.901 5.218 4.320 -0.004 0.000 0.330 218 A C -0.539 177.009 177.584 -0.060 0.000 1.165 218 A CA -0.751 51.262 52.037 -0.040 0.000 0.813 218 A CB 0.720 19.696 19.000 -0.040 0.000 1.197 218 A HN 0.900 nan 8.150 nan 0.000 0.484 219 I N 2.133 122.673 120.570 -0.049 0.000 2.355 219 I HA 0.201 4.368 4.170 -0.004 0.000 0.288 219 I C -0.070 176.011 176.117 -0.060 0.000 0.999 219 I CA -0.209 61.038 61.300 -0.088 0.000 1.163 219 I CB 1.612 39.566 38.000 -0.077 0.000 1.316 219 I HN 0.700 nan 8.210 nan 0.000 0.454 220 Q N 5.277 125.024 119.800 -0.088 0.000 2.288 220 Q HA 0.154 4.491 4.340 -0.004 0.000 0.254 220 Q C -0.399 175.589 176.000 -0.019 0.000 0.932 220 Q CA -0.306 55.469 55.803 -0.048 0.000 0.902 220 Q CB 0.786 29.498 28.738 -0.044 0.000 1.203 220 Q HN 0.531 nan 8.270 nan 0.000 0.415 221 D N 0.862 121.256 120.400 -0.010 0.000 2.981 221 D HA -0.181 4.456 4.640 -0.004 0.000 0.223 221 D C -0.804 175.535 176.300 0.065 0.000 1.151 221 D CA 1.145 55.101 54.000 -0.074 0.000 0.827 221 D CB -1.238 39.497 40.800 -0.109 0.000 1.101 221 D HN 0.620 nan 8.370 nan 0.000 0.426 222 H N 0.420 119.462 119.070 -0.046 0.000 2.547 222 H HA 0.232 4.786 4.556 -0.004 0.000 0.342 222 H C -0.357 174.968 175.328 -0.004 0.000 1.048 222 H CA -0.747 55.313 56.048 0.020 0.000 1.204 222 H CB 1.784 31.637 29.762 0.152 0.000 1.493 222 H HN -0.031 nan 8.280 nan 0.000 0.511 223 D N 2.825 123.235 120.400 0.017 0.000 2.232 223 D HA 0.038 4.676 4.640 -0.004 0.000 0.242 223 D C -0.257 176.019 176.300 -0.041 0.000 1.093 223 D CA -0.340 53.651 54.000 -0.016 0.000 0.845 223 D CB 0.962 41.741 40.800 -0.035 0.000 1.124 223 D HN 0.589 nan 8.370 nan 0.000 0.467 224 N N 2.217 120.890 118.700 -0.045 0.000 2.351 224 N HA 0.038 4.775 4.740 -0.004 0.000 0.254 224 N C 0.728 176.149 175.510 -0.150 0.000 1.241 224 N CA -0.183 52.814 53.050 -0.089 0.000 0.883 224 N CB 0.994 39.453 38.487 -0.048 0.000 1.202 224 N HN 0.266 nan 8.380 nan 0.000 0.512 225 S N -0.078 115.506 115.700 -0.194 0.000 2.383 225 S HA -0.030 4.437 4.470 -0.004 0.000 0.227 225 S C 0.705 174.809 174.600 -0.827 0.000 1.026 225 S CA 1.309 59.238 58.200 -0.451 0.000 0.981 225 S CB 0.126 63.072 63.200 -0.423 0.000 0.818 225 S HN 0.412 nan 8.310 nan 0.000 0.472 226 Y N 0.237 120.508 120.300 -0.049 0.000 2.888 226 Y HA 0.509 5.056 4.550 -0.004 0.000 0.125 226 Y C 1.677 177.538 175.900 -0.064 0.000 0.880 226 Y CA -0.540 57.531 58.100 -0.049 0.000 1.860 226 Y CB -0.817 37.618 38.460 -0.042 0.000 1.224 226 Y HN 0.178 nan 8.280 nan 0.000 0.288 227 G N 0.770 109.628 108.800 0.098 0.000 2.684 227 G HA2 0.384 4.342 3.960 -0.004 0.000 0.255 227 G HA3 0.384 4.342 3.960 -0.004 0.000 0.255 227 G C -0.937 173.906 174.900 -0.095 0.000 1.219 227 G CA -0.323 44.771 45.100 -0.010 0.000 0.901 227 G HN 0.083 nan 8.290 nan 0.000 0.548 228 V N 0.692 120.510 119.914 -0.161 0.000 2.461 228 V HA 0.543 4.660 4.120 -0.004 0.000 0.275 228 V C 1.213 177.091 176.094 -0.359 0.000 1.047 228 V CA 0.963 63.062 62.300 -0.335 0.000 0.955 228 V CB 0.476 32.044 31.823 -0.425 0.000 0.988 228 V HN 1.768 nan 8.190 nan 0.000 0.471 229 G N 3.756 112.303 108.800 -0.422 0.000 2.171 229 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.238 229 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.238 229 G C 0.007 174.618 174.900 -0.482 0.000 1.039 229 G CA 0.175 45.040 45.100 -0.392 0.000 0.759 229 G HN 0.852 nan 8.290 nan 0.000 0.501 230 K N 0.355 120.572 120.400 -0.304 0.000 2.383 230 K HA 0.386 4.703 4.320 -0.004 0.000 0.286 230 K C 0.308 176.759 176.600 -0.248 0.000 1.051 230 K CA -0.800 55.370 56.287 -0.195 0.000 0.974 230 K CB -0.121 32.326 32.500 -0.088 0.000 0.968 230 K HN 0.362 nan 8.250 nan 0.000 0.475 231 Y N 4.921 125.072 120.300 -0.247 0.000 2.496 231 Y HA 0.168 4.716 4.550 -0.004 0.000 0.334 231 Y C -0.288 175.613 175.900 0.001 0.000 1.080 231 Y CA 0.298 58.361 58.100 -0.061 0.000 1.355 231 Y CB 0.427 38.911 38.460 0.039 0.000 1.193 231 Y HN 0.643 nan 8.280 nan 0.000 0.523 232 R N 5.776 125.889 120.500 -0.645 0.000 2.510 232 R HA 0.243 4.580 4.340 -0.004 0.000 0.287 232 R C -1.462 174.489 176.300 -0.582 0.000 1.084 232 R CA -1.075 54.729 56.100 -0.492 0.000 0.934 232 R CB 0.941 31.125 30.300 -0.192 0.000 1.201 232 R HN 0.635 nan 8.270 nan 0.000 0.431 233 K N 2.519 122.620 120.400 -0.498 0.000 2.419 233 K HA 0.180 4.497 4.320 -0.004 0.000 0.282 233 K C 0.785 177.303 176.600 -0.137 0.000 1.056 233 K CA 1.833 57.967 56.287 -0.256 0.000 1.035 233 K CB 0.388 32.862 32.500 -0.044 0.000 0.921 233 K HN 0.781 nan 8.250 nan 0.000 0.472 234 G N 2.104 110.839 108.800 -0.108 0.000 2.213 234 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.226 234 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.226 234 G C 0.218 175.079 174.900 -0.065 0.000 0.992 234 G CA -0.087 44.974 45.100 -0.065 0.000 0.632 234 G HN 0.947 nan 8.290 nan 0.000 0.511 235 A N -0.488 122.279 122.820 -0.087 0.000 2.351 235 A HA 0.798 5.115 4.320 -0.004 0.000 0.257 235 A C 0.196 177.759 177.584 -0.035 0.000 1.087 235 A CA 0.502 52.504 52.037 -0.058 0.000 0.798 235 A CB 1.561 20.522 19.000 -0.065 0.000 1.033 235 A HN 1.670 nan 8.150 nan 0.000 0.488 236 V N 1.193 121.096 119.914 -0.018 0.000 2.888 236 V HA 0.677 4.794 4.120 -0.004 0.000 0.309 236 V C -0.410 175.689 176.094 0.009 0.000 1.114 236 V CA -0.240 62.055 62.300 -0.008 0.000 0.940 236 V CB 2.490 34.297 31.823 -0.028 0.000 1.021 236 V HN 1.043 nan 8.190 nan 0.000 0.426 237 S N 6.335 122.053 115.700 0.030 0.000 2.536 237 S HA 0.744 5.211 4.470 -0.004 0.000 0.298 237 S C -1.050 173.566 174.600 0.026 0.000 1.083 237 S CA -0.572 57.655 58.200 0.045 0.000 0.995 237 S CB 1.658 64.924 63.200 0.110 0.000 1.058 237 S HN 0.600 nan 8.310 nan 0.000 0.488 238 I N 2.001 122.586 120.570 0.026 0.000 2.441 238 I HA 0.723 4.890 4.170 -0.004 0.000 0.295 238 I C 0.664 176.802 176.117 0.035 0.000 0.994 238 I CA -0.243 61.067 61.300 0.016 0.000 1.144 238 I CB 1.022 39.026 38.000 0.006 0.000 1.314 238 I HN 0.803 nan 8.210 nan 0.000 0.445 239 G N 4.393 113.208 108.800 0.026 0.000 2.727 239 G HA2 0.680 4.638 3.960 -0.004 0.000 0.289 239 G HA3 0.680 4.638 3.960 -0.004 0.000 0.289 239 G C -1.762 173.150 174.900 0.020 0.000 1.418 239 G CA -0.426 44.697 45.100 0.039 0.000 0.818 239 G HN 0.291 nan 8.290 nan 0.000 0.486 240 V N 0.081 120.012 119.914 0.029 0.000 2.604 240 V HA 0.468 4.586 4.120 -0.004 0.000 0.305 240 V C 0.062 176.160 176.094 0.007 0.000 1.043 240 V CA -0.761 61.551 62.300 0.019 0.000 0.888 240 V CB 1.700 33.543 31.823 0.032 0.000 0.995 240 V HN 0.581 nan 8.190 nan 0.000 0.429 241 V N 5.359 125.265 119.914 -0.013 0.000 2.508 241 V HA 0.161 4.278 4.120 -0.004 0.000 0.281 241 V C 0.939 177.016 176.094 -0.027 0.000 1.041 241 V CA 0.625 62.898 62.300 -0.046 0.000 1.016 241 V CB 1.297 33.086 31.823 -0.058 0.000 0.984 241 V HN 0.867 nan 8.190 nan 0.000 0.478 242 V N 1.537 121.430 119.914 -0.036 0.000 3.562 242 V HA 0.391 4.508 4.120 -0.004 0.000 0.270 242 V C 0.513 176.650 176.094 0.071 0.000 1.418 242 V CA 0.551 62.873 62.300 0.036 0.000 1.033 242 V CB -0.301 31.586 31.823 0.106 0.000 0.820 242 V HN 0.977 nan 8.190 nan 0.000 0.441 243 H N 0.122 119.165 119.070 -0.045 0.000 2.960 243 H HA 0.691 5.245 4.556 -0.004 0.000 0.338 243 H C -0.504 174.744 175.328 -0.132 0.000 1.261 243 H CA 0.155 56.145 56.048 -0.098 0.000 1.136 243 H CB 1.593 31.260 29.762 -0.159 0.000 1.875 243 H HN 0.279 nan 8.280 nan 0.000 0.550 244 S N 0.742 116.494 115.700 0.086 0.000 2.624 244 S HA 0.551 5.019 4.470 -0.004 0.000 0.263 244 S C 0.627 175.163 174.600 -0.107 0.000 1.287 244 S CA -0.236 57.939 58.200 -0.042 0.000 0.990 244 S CB 0.704 63.903 63.200 -0.002 0.000 0.950 244 S HN 0.932 nan 8.310 nan 0.000 0.561 245 A N 0.226 122.875 122.820 -0.285 0.000 2.492 245 A HA 0.456 4.773 4.320 -0.004 0.000 0.236 245 A C 0.309 177.817 177.584 -0.126 0.000 1.078 245 A CA -0.310 51.536 52.037 -0.318 0.000 0.773 245 A CB -0.888 17.814 19.000 -0.496 0.000 1.023 245 A HN 0.980 nan 8.150 nan 0.000 0.504 246 C N -0.361 118.885 119.300 -0.089 0.000 2.889 246 C HA 0.555 5.013 4.460 -0.004 0.000 0.307 246 C C 1.582 176.585 174.990 0.021 0.000 1.251 246 C CA 0.061 59.024 59.018 -0.091 0.000 1.593 246 C CB 1.465 29.077 27.740 -0.212 0.000 2.104 246 C HN 1.064 nan 8.230 nan 0.000 0.476 247 V N -0.521 119.419 119.914 0.044 0.000 3.471 247 V HA 0.196 4.314 4.120 -0.004 0.000 0.258 247 V C 0.690 176.840 176.094 0.094 0.000 1.192 247 V CA 0.715 63.059 62.300 0.074 0.000 1.116 247 V CB -0.246 31.621 31.823 0.073 0.000 0.792 247 V HN 0.691 nan 8.190 nan 0.000 0.459 248 S N 1.589 117.362 115.700 0.121 0.000 2.616 248 S HA 0.777 5.244 4.470 -0.004 0.000 0.277 248 S C 0.477 175.213 174.600 0.228 0.000 1.234 248 S CA 0.080 58.381 58.200 0.168 0.000 1.028 248 S CB 1.363 64.672 63.200 0.181 0.000 0.988 248 S HN 0.935 nan 8.310 nan 0.000 0.522 249 A N 1.192 124.116 122.820 0.174 0.000 2.566 249 A HA 0.456 4.774 4.320 -0.004 0.000 0.245 249 A C 1.489 179.148 177.584 0.125 0.000 1.056 249 A CA 0.459 52.574 52.037 0.129 0.000 0.757 249 A CB -1.220 17.834 19.000 0.089 0.000 0.979 249 A HN 1.830 nan 8.150 nan 0.000 0.508 250 G N 1.835 110.663 108.800 0.048 0.000 2.175 250 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.244 250 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.244 250 G C 0.061 174.833 174.900 -0.214 0.000 0.982 250 G CA 0.739 45.792 45.100 -0.078 0.000 0.641 250 G HN 1.175 nan 8.290 nan 0.000 0.527 251 H N -0.483 118.634 119.070 0.079 0.000 2.710 251 H HA 0.727 5.281 4.556 -0.005 0.000 0.361 251 H C 0.662 175.994 175.328 0.008 0.000 1.175 251 H CA 0.401 56.489 56.048 0.067 0.000 1.206 251 H CB 2.044 31.851 29.762 0.076 0.000 1.750 251 H HN 0.882 nan 8.280 nan 0.000 0.553 252 G N 0.092 108.957 108.800 0.109 0.000 2.321 252 G HA2 0.195 4.152 3.960 -0.004 0.000 0.296 252 G HA3 0.195 4.152 3.960 -0.004 0.000 0.296 252 G C -3.087 171.718 174.900 -0.158 0.000 1.287 252 G CA -1.216 43.872 45.100 -0.021 0.000 0.846 252 G HN 0.361 nan 8.290 nan 0.000 0.508 253 P HA 0.292 nan 4.420 nan 0.000 0.262 253 P C 0.638 177.593 177.300 -0.575 0.000 1.182 253 P CA 0.746 63.535 63.100 -0.519 0.000 0.761 253 P CB 0.703 32.193 31.700 -0.351 0.000 0.795 254 G N 2.256 110.402 108.800 -1.090 0.000 2.444 254 G HA2 0.457 4.414 3.960 -0.004 0.000 0.268 254 G HA3 0.457 4.414 3.960 -0.004 0.000 0.268 254 G C -0.946 173.849 174.900 -0.176 0.000 1.203 254 G CA -0.251 44.576 45.100 -0.454 0.000 0.835 254 G HN 0.358 nan 8.290 nan 0.000 0.543 255 V N 1.836 121.733 119.914 -0.028 0.000 2.531 255 V HA 0.330 4.447 4.120 -0.004 0.000 0.301 255 V C -0.198 175.981 176.094 0.141 0.000 1.034 255 V CA -0.722 61.586 62.300 0.013 0.000 0.865 255 V CB 1.815 33.596 31.823 -0.071 0.000 0.995 255 V HN 0.540 nan 8.190 nan 0.000 0.424 256 V N 5.519 125.504 119.914 0.118 0.000 2.370 256 V HA 0.345 4.462 4.120 -0.004 0.000 0.279 256 V C 0.172 176.333 176.094 0.112 0.000 1.029 256 V CA -0.554 61.825 62.300 0.132 0.000 0.870 256 V CB 1.829 33.716 31.823 0.106 0.000 0.984 256 V HN 0.642 nan 8.190 nan 0.000 0.451 257 V N 7.097 127.086 119.914 0.126 0.000 2.572 257 V HA 0.299 4.416 4.120 -0.004 0.000 0.291 257 V C 0.314 176.441 176.094 0.055 0.000 1.039 257 V CA 0.172 62.531 62.300 0.098 0.000 1.055 257 V CB 0.817 32.698 31.823 0.096 0.000 0.969 257 V HN 0.791 nan 8.190 nan 0.000 0.482 261 G N 2.639 111.423 108.800 -0.028 0.000 2.435 261 G HA2 0.446 4.403 3.960 -0.004 0.000 0.228 261 G HA3 0.446 4.403 3.960 -0.004 0.000 0.228 261 G C -1.789 173.095 174.900 -0.026 0.000 1.198 261 G CA -0.274 44.809 45.100 -0.027 0.000 0.948 261 G HN 0.822 nan 8.290 nan 0.000 0.487 262 D N -0.311 120.074 120.400 -0.025 0.000 2.193 262 D HA 0.418 5.056 4.640 -0.004 0.000 0.249 262 D C 1.685 177.963 176.300 -0.037 0.000 1.034 262 D CA 0.080 54.063 54.000 -0.029 0.000 0.902 262 D CB 1.534 42.322 40.800 -0.021 0.000 1.182 262 D HN 0.541 nan 8.370 nan 0.000 0.436 263 E N 0.836 121.012 120.200 -0.039 0.000 2.267 263 E HA -0.229 4.118 4.350 -0.004 0.000 0.197 263 E C 1.306 177.876 176.600 -0.050 0.000 0.998 263 E CA 1.142 57.514 56.400 -0.046 0.000 0.830 263 E CB -0.207 29.469 29.700 -0.040 0.000 0.751 263 E HN 0.355 nan 8.360 nan 0.000 0.491 264 S N 0.233 115.910 115.700 -0.038 0.000 2.507 264 S HA -0.011 4.457 4.470 -0.004 0.000 0.235 264 S C 1.614 176.191 174.600 -0.039 0.000 0.988 264 S CA 0.453 58.633 58.200 -0.033 0.000 0.944 264 S CB 0.138 63.328 63.200 -0.017 0.000 0.762 264 S HN 0.143 nan 8.310 nan 0.000 0.526 265 K N 0.201 120.573 120.400 -0.046 0.000 2.436 265 K HA 0.438 4.755 4.320 -0.004 0.000 0.198 265 K C 0.104 176.646 176.600 -0.097 0.000 1.174 265 K CA 0.194 56.452 56.287 -0.047 0.000 0.951 265 K CB 0.547 33.039 32.500 -0.013 0.000 1.040 265 K HN 0.413 nan 8.250 nan 0.000 0.536 266 I N 2.907 123.418 120.570 -0.100 0.000 2.362 266 I HA 0.270 4.437 4.170 -0.004 0.000 0.289 266 I C -0.460 175.571 176.117 -0.144 0.000 0.994 266 I CA -0.558 60.670 61.300 -0.119 0.000 1.158 266 I CB 1.362 39.316 38.000 -0.077 0.000 1.315 266 I HN -0.234 nan 8.210 nan 0.000 0.451 267 L N 8.202 129.297 121.223 -0.214 0.000 2.356 267 L HA 0.436 4.773 4.340 -0.004 0.000 0.264 267 L C -2.493 174.294 176.870 -0.138 0.000 1.029 267 L CA -1.811 52.898 54.840 -0.219 0.000 0.897 267 L CB 0.863 42.668 42.059 -0.424 0.000 1.256 267 L HN 0.241 nan 8.230 nan 0.000 0.444 268 P HA 0.166 nan 4.420 nan 0.000 0.271 268 P C -0.841 176.439 177.300 -0.033 0.000 1.216 268 P CA 0.015 63.084 63.100 -0.052 0.000 0.771 268 P CB 0.774 32.447 31.700 -0.046 0.000 0.864 269 E N 1.245 121.436 120.200 -0.015 0.000 2.218 269 E HA 0.190 4.538 4.350 -0.004 0.000 0.263 269 E C -0.787 175.810 176.600 -0.005 0.000 0.879 269 E CA -0.739 55.661 56.400 0.001 0.000 0.762 269 E CB 1.722 31.441 29.700 0.032 0.000 1.166 269 E HN 0.410 nan 8.360 nan 0.000 0.415 270 E N 2.940 123.135 120.200 -0.008 0.000 2.299 270 E HA 0.189 4.537 4.350 -0.004 0.000 0.272 270 E C -0.521 176.074 176.600 -0.009 0.000 1.043 270 E CA -0.432 55.961 56.400 -0.012 0.000 0.895 270 E CB 0.604 30.296 29.700 -0.014 0.000 1.011 270 E HN 0.319 nan 8.360 nan 0.000 0.432 271 V N 1.030 120.939 119.914 -0.009 0.000 3.158 271 V HA 0.371 4.488 4.120 -0.004 0.000 0.315 271 V C 1.025 177.113 176.094 -0.010 0.000 1.148 271 V CA -0.735 61.560 62.300 -0.008 0.000 1.042 271 V CB 1.763 33.583 31.823 -0.006 0.000 1.101 271 V HN 0.835 nan 8.190 nan 0.000 0.448 272 E N 0.240 120.434 120.200 -0.010 0.000 2.072 272 E HA -0.021 4.327 4.350 -0.004 0.000 0.191 272 E C 1.004 177.597 176.600 -0.013 0.000 0.985 272 E CA 0.961 57.354 56.400 -0.012 0.000 0.801 272 E CB 0.262 29.954 29.700 -0.013 0.000 0.750 272 E HN 0.606 nan 8.360 nan 0.000 0.452 273 R N -0.905 119.588 120.500 -0.012 0.000 2.538 273 R HA 0.554 4.891 4.340 -0.004 0.000 0.292 273 R C -1.994 174.303 176.300 -0.005 0.000 1.008 273 R CA -0.184 55.908 56.100 -0.015 0.000 0.896 273 R CB 1.967 32.252 30.300 -0.025 0.000 1.187 273 R HN 0.019 nan 8.270 nan 0.000 0.440 274 A N 4.545 127.364 122.820 -0.002 0.000 2.684 274 A HA 0.346 4.663 4.320 -0.004 0.000 0.289 274 A C -1.655 175.941 177.584 0.019 0.000 1.139 274 A CA -0.730 51.320 52.037 0.022 0.000 0.793 274 A CB 0.911 19.921 19.000 0.017 0.000 1.334 274 A HN 0.662 nan 8.150 nan 0.000 0.408 275 N N 2.537 121.243 118.700 0.010 0.000 2.336 275 N HA 0.284 5.021 4.740 -0.004 0.000 0.290 275 N C 0.851 176.337 175.510 -0.041 0.000 1.058 275 N CA -0.440 52.597 53.050 -0.022 0.000 0.865 275 N CB 1.805 40.255 38.487 -0.062 0.000 1.581 275 N HN 0.656 nan 8.380 nan 0.000 0.480 276 I N 0.970 121.549 120.570 0.014 0.000 2.614 276 I HA -0.120 4.048 4.170 -0.004 0.000 0.258 276 I C 1.762 177.817 176.117 -0.103 0.000 1.189 276 I CA 1.102 62.447 61.300 0.075 0.000 1.462 276 I CB -0.216 37.824 38.000 0.067 0.000 1.092 276 I HN 0.405 nan 8.210 nan 0.000 0.442 277 S N 1.017 116.612 115.700 -0.174 0.000 2.419 277 S HA -0.220 4.248 4.470 -0.004 0.000 0.235 277 S C 1.469 175.870 174.600 -0.332 0.000 1.019 277 S CA 1.452 59.507 58.200 -0.242 0.000 0.982 277 S CB -0.682 62.404 63.200 -0.191 0.000 0.789 277 S HN 0.485 nan 8.310 nan 0.000 0.490 278 D N 0.881 120.984 120.400 -0.495 0.000 2.263 278 D HA -0.045 4.593 4.640 -0.004 0.000 0.208 278 D C 0.283 176.100 176.300 -0.805 0.000 0.971 278 D CA 1.006 54.584 54.000 -0.703 0.000 0.867 278 D CB -0.232 39.987 40.800 -0.969 0.000 0.929 278 D HN 0.719 nan 8.370 nan 0.000 0.492 279 Y N -1.149 119.063 120.300 -0.146 0.000 2.720 279 Y HA 0.371 4.918 4.550 -0.004 0.000 0.268 279 Y C 0.925 176.644 175.900 -0.302 0.000 1.142 279 Y CA -0.242 57.754 58.100 -0.173 0.000 1.193 279 Y CB 0.602 38.974 38.460 -0.147 0.000 1.176 279 Y HN -0.206 nan 8.280 nan 0.000 0.542 280 L N -2.226 118.827 121.223 -0.284 0.000 4.127 280 L HA 0.238 4.575 4.340 -0.004 0.000 0.417 280 L C 0.096 176.794 176.870 -0.286 0.000 0.966 280 L CA 0.266 54.816 54.840 -0.483 0.000 1.651 280 L CB 0.602 42.405 42.059 -0.426 0.000 2.127 280 L HN -0.114 nan 8.230 nan 0.000 0.623 281 V N 0.000 119.768 119.914 -0.243 0.000 2.409 281 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 281 V CA 0.000 62.204 62.300 -0.160 0.000 1.235 281 V CB 0.000 31.660 31.823 -0.272 0.000 1.184 281 V HN 0.000 nan 8.190 nan 0.000 0.556