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 2vv5_1_D DATA FIRST_RESID 25 DATA SEQUENCE LSYAVNIVAA LAIIIVGLII ARMISNAVNR LMISRKIDAT VADFLSALVR DATA SEQUENCE YGIIAFTLIA ALGRVGVQTA SVIAVLGAAG LVVGLALQGS LSNLAAGVLL DATA SEQUENCE VMFRPFRAGE YVDLGGVAGT VLSVQIFSTT MRTADGKIIV IPNGKIIAGN DATA SEQUENCE IINFSREPVR RNEFIIGVAY DSDIDQVKQI LTNIIQSEDR ILKDREMTVR DATA SEQUENCE LNELGASSIN FVVRVWSNSG DLQNVYWDVL ERIKREFDAA GISFPYPQMD DATA SEQUENCE VNFKRVK 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.851 176.870 -0.032 0.000 1.165 25 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 25 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 26 S N -0.550 115.180 115.700 0.049 0.000 2.561 26 S HA -0.076 4.394 4.470 0.000 0.000 0.225 26 S C 1.266 175.932 174.600 0.111 0.000 0.977 26 S CA 0.550 58.786 58.200 0.060 0.000 0.926 26 S CB -0.272 62.968 63.200 0.067 0.000 0.769 26 S HN 0.688 nan 8.310 nan 0.000 0.533 27 Y N 0.091 120.393 120.300 0.003 0.000 2.470 27 Y HA 0.694 5.244 4.550 0.000 0.000 0.284 27 Y C 1.246 177.148 175.900 0.003 0.000 1.188 27 Y CA -0.413 57.689 58.100 0.003 0.000 1.269 27 Y CB -0.368 38.094 38.460 0.003 0.000 1.094 27 Y HN 0.126 nan 8.280 nan 0.000 0.518 28 A N 0.041 122.742 122.820 -0.199 0.000 2.415 28 A HA 0.336 4.656 4.320 0.000 0.000 0.248 28 A C 1.392 178.939 177.584 -0.063 0.000 1.299 28 A CA 0.383 52.317 52.037 -0.171 0.000 0.899 28 A CB -0.675 18.209 19.000 -0.194 0.000 0.997 28 A HN 0.367 nan 8.150 nan 0.000 0.506 29 V N 0.026 119.930 119.914 -0.017 0.000 2.788 29 V HA -0.128 3.992 4.120 0.000 0.000 0.251 29 V C 2.033 178.135 176.094 0.013 0.000 1.068 29 V CA 1.701 64.003 62.300 0.003 0.000 1.090 29 V CB -0.678 31.156 31.823 0.018 0.000 0.710 29 V HN 0.537 nan 8.190 nan 0.000 0.467 30 N N 0.388 119.105 118.700 0.028 0.000 2.289 30 N HA -0.082 4.658 4.740 0.000 0.000 0.184 30 N C 1.652 177.174 175.510 0.020 0.000 1.016 30 N CA 1.025 54.097 53.050 0.036 0.000 0.872 30 N CB -0.195 38.331 38.487 0.066 0.000 0.973 30 N HN 0.285 nan 8.380 nan 0.000 0.433 31 I N -0.009 120.562 120.570 0.003 0.000 2.179 31 I HA -0.195 3.976 4.170 0.000 0.000 0.242 31 I C 1.846 177.963 176.117 0.000 0.000 1.088 31 I CA 0.967 62.264 61.300 -0.004 0.000 1.357 31 I CB -0.763 37.223 38.000 -0.023 0.000 1.051 31 I HN -0.019 nan 8.210 nan 0.000 0.409 32 V N 1.233 121.146 119.914 -0.002 0.000 2.343 32 V HA -0.234 3.886 4.120 0.000 0.000 0.247 32 V C 2.779 178.878 176.094 0.008 0.000 1.051 32 V CA 1.720 64.021 62.300 0.002 0.000 1.036 32 V CB -1.007 30.816 31.823 -0.000 0.000 0.654 32 V HN 0.455 nan 8.190 nan 0.000 0.451 33 A N -0.038 122.789 122.820 0.012 0.000 1.933 33 A HA -0.094 4.226 4.320 0.000 0.000 0.218 33 A C 2.434 180.029 177.584 0.017 0.000 1.175 33 A CA 1.939 53.985 52.037 0.015 0.000 0.628 33 A CB -0.714 18.297 19.000 0.019 0.000 0.814 33 A HN 0.561 nan 8.150 nan 0.000 0.444 34 A N 0.016 122.847 122.820 0.018 0.000 1.883 34 A HA -0.101 4.219 4.320 0.000 0.000 0.217 34 A C 2.179 179.774 177.584 0.018 0.000 1.186 34 A CA 1.589 53.639 52.037 0.020 0.000 0.624 34 A CB -0.644 18.367 19.000 0.019 0.000 0.822 34 A HN 0.486 nan 8.150 nan 0.000 0.444 35 L N -0.888 120.343 121.223 0.014 0.000 1.994 35 L HA -0.224 4.116 4.340 0.000 0.000 0.208 35 L C 3.170 180.049 176.870 0.015 0.000 1.071 35 L CA 1.191 56.039 54.840 0.013 0.000 0.745 35 L CB -0.824 41.240 42.059 0.009 0.000 0.892 35 L HN 0.456 nan 8.230 nan 0.000 0.431 36 A N 0.567 123.395 122.820 0.014 0.000 1.903 36 A HA -0.259 4.061 4.320 0.000 0.000 0.219 36 A C 2.206 179.801 177.584 0.018 0.000 1.191 36 A CA 2.067 54.112 52.037 0.014 0.000 0.638 36 A CB -0.872 18.136 19.000 0.013 0.000 0.823 36 A HN 0.385 nan 8.150 nan 0.000 0.451 37 I N -0.418 120.165 120.570 0.021 0.000 2.208 37 I HA -0.269 3.901 4.170 0.000 0.000 0.245 37 I C 2.350 178.486 176.117 0.031 0.000 1.097 37 I CA 1.290 62.605 61.300 0.026 0.000 1.363 37 I CB -0.264 37.753 38.000 0.029 0.000 1.051 37 I HN 0.352 nan 8.210 nan 0.000 0.413 38 I N 0.467 121.054 120.570 0.029 0.000 2.202 38 I HA -0.293 3.877 4.170 0.000 0.000 0.242 38 I C 2.477 178.611 176.117 0.029 0.000 1.091 38 I CA 1.657 62.976 61.300 0.031 0.000 1.368 38 I CB -0.233 37.783 38.000 0.026 0.000 1.058 38 I HN 0.174 nan 8.210 nan 0.000 0.410 39 I N 0.121 120.705 120.570 0.024 0.000 2.202 39 I HA -0.244 3.926 4.170 0.000 0.000 0.242 39 I C 2.561 178.692 176.117 0.022 0.000 1.091 39 I CA 1.204 62.517 61.300 0.021 0.000 1.368 39 I CB -0.364 37.645 38.000 0.017 0.000 1.058 39 I HN 0.019 nan 8.210 nan 0.000 0.410 40 V N 1.211 121.138 119.914 0.021 0.000 2.392 40 V HA -0.230 3.891 4.120 0.000 0.000 0.249 40 V C 2.580 178.690 176.094 0.027 0.000 1.059 40 V CA 2.200 64.512 62.300 0.021 0.000 1.051 40 V CB -1.416 30.418 31.823 0.018 0.000 0.658 40 V HN 0.585 nan 8.190 nan 0.000 0.455 41 G N -0.531 108.289 108.800 0.034 0.000 2.404 41 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 41 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 41 G C 1.612 176.539 174.900 0.045 0.000 1.174 41 G CA 0.795 45.923 45.100 0.046 0.000 0.780 41 G HN 0.439 nan 8.290 nan 0.000 0.537 42 L N 0.059 121.306 121.223 0.041 0.000 2.042 42 L HA -0.056 4.285 4.340 0.000 0.000 0.210 42 L C 2.889 179.777 176.870 0.029 0.000 1.076 42 L CA 0.888 55.752 54.840 0.039 0.000 0.749 42 L CB -0.272 41.809 42.059 0.038 0.000 0.893 42 L HN 0.222 nan 8.230 nan 0.000 0.432 43 I N -0.584 120.000 120.570 0.024 0.000 2.202 43 I HA -0.318 3.853 4.170 0.000 0.000 0.242 43 I C 2.470 178.596 176.117 0.015 0.000 1.091 43 I CA 1.342 62.652 61.300 0.017 0.000 1.368 43 I CB -0.097 37.911 38.000 0.014 0.000 1.058 43 I HN 0.215 nan 8.210 nan 0.000 0.410 44 I N 0.680 121.262 120.570 0.020 0.000 2.286 44 I HA -0.304 3.866 4.170 0.000 0.000 0.248 44 I C 2.630 178.759 176.117 0.020 0.000 1.115 44 I CA 1.398 62.710 61.300 0.019 0.000 1.392 44 I CB -0.013 38.002 38.000 0.024 0.000 1.065 44 I HN 0.185 nan 8.210 nan 0.000 0.418 45 A N 0.446 123.282 122.820 0.026 0.000 1.855 45 A HA -0.193 4.127 4.320 0.000 0.000 0.215 45 A C 2.371 179.951 177.584 -0.007 0.000 1.191 45 A CA 1.261 53.310 52.037 0.019 0.000 0.613 45 A CB -0.599 18.420 19.000 0.032 0.000 0.829 45 A HN 0.331 nan 8.150 nan 0.000 0.442 46 R N -1.414 119.083 120.500 -0.005 0.000 2.127 46 R HA -0.088 4.252 4.340 0.000 0.000 0.238 46 R C 2.176 178.465 176.300 -0.018 0.000 1.134 46 R CA 1.594 57.684 56.100 -0.018 0.000 0.975 46 R CB -0.234 30.063 30.300 -0.005 0.000 0.865 46 R HN 0.635 nan 8.270 nan 0.000 0.447 47 M N -0.054 119.541 119.600 -0.009 0.000 2.394 47 M HA -0.018 4.462 4.480 0.000 0.000 0.266 47 M C 1.860 178.153 176.300 -0.011 0.000 1.098 47 M CA 1.070 56.365 55.300 -0.008 0.000 1.149 47 M CB 0.254 32.852 32.600 -0.002 0.000 1.369 47 M HN 0.116 nan 8.290 nan 0.000 0.450 48 I N 0.368 120.933 120.570 -0.009 0.000 2.163 48 I HA -0.285 3.886 4.170 0.000 0.000 0.240 48 I C 2.596 178.700 176.117 -0.022 0.000 1.081 48 I CA 1.731 63.025 61.300 -0.010 0.000 1.353 48 I CB -0.310 37.691 38.000 0.000 0.000 1.054 48 I HN 0.420 nan 8.210 nan 0.000 0.407 49 S N 0.834 116.513 115.700 -0.035 0.000 2.356 49 S HA -0.241 4.229 4.470 0.000 0.000 0.223 49 S C 1.821 176.392 174.600 -0.048 0.000 1.032 49 S CA 1.749 59.915 58.200 -0.056 0.000 1.005 49 S CB -0.721 62.423 63.200 -0.093 0.000 0.867 49 S HN 0.360 nan 8.310 nan 0.000 0.449 50 N N 2.550 121.226 118.700 -0.040 0.000 2.061 50 N HA 0.006 4.746 4.740 0.000 0.000 0.193 50 N C 1.689 177.185 175.510 -0.023 0.000 1.030 50 N CA 1.745 54.777 53.050 -0.030 0.000 0.856 50 N CB -0.776 37.697 38.487 -0.022 0.000 1.023 50 N HN 0.632 nan 8.380 nan 0.000 0.424 51 A N -0.818 121.990 122.820 -0.020 0.000 2.206 51 A HA 0.096 4.416 4.320 0.000 0.000 0.211 51 A C 2.061 179.635 177.584 -0.017 0.000 1.158 51 A CA 0.518 52.545 52.037 -0.016 0.000 0.761 51 A CB -0.069 18.924 19.000 -0.012 0.000 0.801 51 A HN 0.148 nan 8.150 nan 0.000 0.473 52 V N 0.968 120.869 119.914 -0.023 0.000 2.374 52 V HA -0.158 3.962 4.120 0.000 0.000 0.241 52 V C 2.081 178.161 176.094 -0.023 0.000 1.034 52 V CA 1.853 64.139 62.300 -0.023 0.000 1.037 52 V CB -0.798 31.007 31.823 -0.030 0.000 0.682 52 V HN 0.903 nan 8.190 nan 0.000 0.463 53 N N -0.100 118.584 118.700 -0.027 0.000 2.521 53 N HA -0.098 4.642 4.740 0.000 0.000 0.188 53 N C 1.755 177.256 175.510 -0.016 0.000 1.146 53 N CA 0.364 53.402 53.050 -0.021 0.000 0.893 53 N CB -0.108 38.366 38.487 -0.022 0.000 0.975 53 N HN 0.116 nan 8.380 nan 0.000 0.451 54 R N 0.427 120.917 120.500 -0.016 0.000 2.066 54 R HA -0.014 4.326 4.340 0.000 0.000 0.232 54 R C 1.747 178.040 176.300 -0.012 0.000 1.131 54 R CA 0.821 56.914 56.100 -0.013 0.000 0.955 54 R CB -0.747 29.546 30.300 -0.012 0.000 0.851 54 R HN 0.403 nan 8.270 nan 0.000 0.432 55 L N 0.761 121.976 121.223 -0.013 0.000 2.017 55 L HA -0.137 4.203 4.340 0.000 0.000 0.208 55 L C 2.408 179.272 176.870 -0.011 0.000 1.073 55 L CA 1.716 56.549 54.840 -0.011 0.000 0.745 55 L CB -0.308 41.744 42.059 -0.012 0.000 0.894 55 L HN 0.147 nan 8.230 nan 0.000 0.432 56 M N -1.189 118.404 119.600 -0.012 0.000 2.086 56 M HA -0.224 4.256 4.480 0.000 0.000 0.261 56 M C 2.249 178.543 176.300 -0.010 0.000 1.067 56 M CA 1.939 57.233 55.300 -0.010 0.000 1.116 56 M CB -0.381 32.213 32.600 -0.010 0.000 1.348 56 M HN 0.233 nan 8.290 nan 0.000 0.407 57 I N 0.005 120.569 120.570 -0.010 0.000 2.361 57 I HA -0.275 3.895 4.170 0.000 0.000 0.251 57 I C 2.447 178.557 176.117 -0.012 0.000 1.133 57 I CA 1.499 62.792 61.300 -0.011 0.000 1.413 57 I CB -0.300 37.693 38.000 -0.010 0.000 1.073 57 I HN 0.361 nan 8.210 nan 0.000 0.424 58 S N 0.269 115.963 115.700 -0.011 0.000 2.453 58 S HA -0.022 4.449 4.470 0.000 0.000 0.231 58 S C 2.023 176.616 174.600 -0.011 0.000 1.005 58 S CA 0.249 58.443 58.200 -0.011 0.000 0.949 58 S CB -0.179 63.016 63.200 -0.010 0.000 0.774 58 S HN 0.338 nan 8.310 nan 0.000 0.510 59 R N 1.273 121.766 120.500 -0.011 0.000 2.051 59 R HA 0.253 4.593 4.340 0.000 0.000 0.225 59 R C 1.455 177.746 176.300 -0.015 0.000 1.155 59 R CA 1.291 57.384 56.100 -0.012 0.000 0.945 59 R CB -0.295 29.999 30.300 -0.011 0.000 0.840 59 R HN 0.459 nan 8.270 nan 0.000 0.432 60 K N -2.665 117.725 120.400 -0.016 0.000 1.520 60 K HA -0.041 4.279 4.320 0.000 0.000 0.095 60 K C 1.528 178.115 176.600 -0.022 0.000 2.416 60 K CA 0.693 56.967 56.287 -0.021 0.000 1.084 60 K CB -0.847 31.638 32.500 -0.025 0.000 2.691 60 K HN 0.064 nan 8.250 nan 0.000 0.366 61 I N 0.879 121.439 120.570 -0.017 0.000 3.622 61 I HA -0.362 3.808 4.170 0.000 0.000 0.171 61 I C 0.345 176.450 176.117 -0.021 0.000 0.765 61 I CA 2.205 63.496 61.300 -0.015 0.000 1.020 61 I CB -0.597 37.401 38.000 -0.003 0.000 0.803 61 I HN 0.410 nan 8.210 nan 0.000 0.300 62 D N -2.265 118.127 120.400 -0.014 0.000 2.289 62 D HA 0.412 5.052 4.640 0.000 0.000 0.128 62 D C 0.385 176.683 176.300 -0.004 0.000 0.893 62 D CA 0.408 54.398 54.000 -0.017 0.000 1.186 62 D CB 0.387 41.176 40.800 -0.018 0.000 4.254 62 D HN 0.529 nan 8.370 nan 0.000 0.630 63 A N 2.453 125.266 122.820 -0.011 0.000 1.915 63 A HA -0.266 4.054 4.320 0.000 0.000 0.220 63 A C 1.930 179.518 177.584 0.007 0.000 1.198 63 A CA 2.744 54.777 52.037 -0.006 0.000 0.647 63 A CB -0.861 18.130 19.000 -0.014 0.000 0.825 63 A HN 0.656 nan 8.150 nan 0.000 0.456 64 T N -0.622 113.935 114.554 0.005 0.000 2.770 64 T HA -0.055 4.295 4.350 0.000 0.000 0.263 64 T C 1.864 176.611 174.700 0.078 0.000 1.039 64 T CA 1.395 63.505 62.100 0.018 0.000 1.142 64 T CB -0.558 68.298 68.868 -0.019 0.000 0.868 64 T HN 0.194 nan 8.240 nan 0.000 0.435 65 V N 2.061 122.022 119.914 0.079 0.000 2.469 65 V HA -0.168 3.952 4.120 0.000 0.000 0.251 65 V C 2.904 179.072 176.094 0.124 0.000 1.064 65 V CA 1.529 63.915 62.300 0.143 0.000 1.066 65 V CB -1.419 30.465 31.823 0.101 0.000 0.667 65 V HN 0.529 nan 8.190 nan 0.000 0.461 66 A N 0.340 123.198 122.820 0.063 0.000 1.835 66 A HA -0.264 4.056 4.320 0.000 0.000 0.215 66 A C 2.056 179.661 177.584 0.035 0.000 1.199 66 A CA 2.099 54.154 52.037 0.031 0.000 0.615 66 A CB -0.822 18.185 19.000 0.012 0.000 0.838 66 A HN 0.489 nan 8.150 nan 0.000 0.444 67 D N -1.211 119.220 120.400 0.051 0.000 2.133 67 D HA -0.151 4.489 4.640 0.000 0.000 0.195 67 D C 1.595 177.955 176.300 0.101 0.000 0.997 67 D CA 1.396 55.426 54.000 0.051 0.000 0.840 67 D CB -0.399 40.431 40.800 0.050 0.000 0.947 67 D HN 0.419 nan 8.370 nan 0.000 0.452 68 F N 1.221 121.160 119.950 -0.018 0.000 2.039 68 F HA -0.062 4.465 4.527 0.000 0.000 0.294 68 F C 2.232 178.026 175.800 -0.011 0.000 1.130 68 F CA 1.017 59.014 58.000 -0.004 0.000 1.189 68 F CB -0.799 38.208 39.000 0.011 0.000 0.983 68 F HN -0.124 nan 8.300 nan 0.000 0.471 69 L N -0.321 120.766 121.223 -0.226 0.000 2.051 69 L HA -0.314 4.026 4.340 0.000 0.000 0.214 69 L C 2.802 179.542 176.870 -0.218 0.000 1.076 69 L CA 1.839 56.496 54.840 -0.305 0.000 0.758 69 L CB -0.987 40.996 42.059 -0.125 0.000 0.890 69 L HN 0.360 nan 8.230 nan 0.000 0.433 70 S N -0.268 115.355 115.700 -0.129 0.000 2.348 70 S HA -0.193 4.278 4.470 0.000 0.000 0.221 70 S C 2.019 176.517 174.600 -0.170 0.000 1.033 70 S CA 1.292 59.423 58.200 -0.116 0.000 1.010 70 S CB -0.156 62.999 63.200 -0.075 0.000 0.891 70 S HN 0.453 nan 8.310 nan 0.000 0.442 71 A N 0.564 123.273 122.820 -0.186 0.000 2.172 71 A HA 0.175 4.495 4.320 0.000 0.000 0.216 71 A C 2.080 179.463 177.584 -0.335 0.000 1.154 71 A CA 0.848 52.698 52.037 -0.311 0.000 0.701 71 A CB -0.561 18.316 19.000 -0.206 0.000 0.789 71 A HN 0.595 nan 8.150 nan 0.000 0.465 72 L N -1.210 119.864 121.223 -0.248 0.000 2.095 72 L HA -0.087 4.253 4.340 0.000 0.000 0.204 72 L C 2.462 179.253 176.870 -0.131 0.000 1.080 72 L CA 0.644 55.377 54.840 -0.178 0.000 0.759 72 L CB -0.332 41.564 42.059 -0.273 0.000 0.914 72 L HN 0.230 nan 8.230 nan 0.000 0.439 73 V N -0.206 119.625 119.914 -0.137 0.000 2.261 73 V HA -0.326 3.794 4.120 0.000 0.000 0.246 73 V C 2.636 178.680 176.094 -0.084 0.000 1.047 73 V CA 1.860 64.111 62.300 -0.082 0.000 1.015 73 V CB -0.675 31.108 31.823 -0.065 0.000 0.642 73 V HN 0.437 nan 8.190 nan 0.000 0.446 74 R N -0.660 119.746 120.500 -0.157 0.000 2.122 74 R HA -0.233 4.107 4.340 0.000 0.000 0.236 74 R C 2.348 178.583 176.300 -0.108 0.000 1.129 74 R CA 2.615 58.600 56.100 -0.190 0.000 0.925 74 R CB -0.566 29.508 30.300 -0.376 0.000 0.850 74 R HN 0.625 nan 8.270 nan 0.000 0.431 75 Y N -0.962 119.308 120.300 -0.049 0.000 2.497 75 Y HA -0.055 4.495 4.550 0.000 0.000 0.292 75 Y C 2.330 178.160 175.900 -0.117 0.000 1.137 75 Y CA 0.067 58.130 58.100 -0.063 0.000 1.285 75 Y CB -0.056 38.374 38.460 -0.050 0.000 0.991 75 Y HN 0.371 nan 8.280 nan 0.000 0.556 76 G N 0.357 109.146 108.800 -0.017 0.000 2.395 76 G HA2 -0.176 3.785 3.960 0.000 0.000 0.214 76 G HA3 -0.176 3.785 3.960 0.000 0.000 0.214 76 G C 1.538 176.273 174.900 -0.275 0.000 1.177 76 G CA 0.626 45.606 45.100 -0.200 0.000 0.794 76 G HN 0.339 nan 8.290 nan 0.000 0.532 77 I N 1.537 122.087 120.570 -0.033 0.000 2.315 77 I HA -0.103 4.067 4.170 0.000 0.000 0.248 77 I C 2.640 178.817 176.117 0.100 0.000 1.117 77 I CA 1.000 62.381 61.300 0.134 0.000 1.404 77 I CB -0.122 37.956 38.000 0.129 0.000 1.071 77 I HN 0.337 nan 8.210 nan 0.000 0.419 78 I N -1.175 119.426 120.570 0.052 0.000 3.111 78 I HA -0.010 4.160 4.170 0.000 0.000 0.272 78 I C 2.428 178.559 176.117 0.023 0.000 1.268 78 I CA 1.035 62.372 61.300 0.063 0.000 1.467 78 I CB -0.310 37.742 38.000 0.088 0.000 1.087 78 I HN 0.011 nan 8.210 nan 0.000 0.467 79 A N 1.612 124.394 122.820 -0.064 0.000 1.897 79 A HA -0.027 4.294 4.320 0.000 0.000 0.215 79 A C 2.029 179.562 177.584 -0.086 0.000 1.181 79 A CA 1.261 53.219 52.037 -0.132 0.000 0.620 79 A CB -1.098 17.741 19.000 -0.267 0.000 0.821 79 A HN 0.528 nan 8.150 nan 0.000 0.443 80 F N 0.379 120.344 119.950 0.024 0.000 2.146 80 F HA -0.155 4.372 4.527 0.000 0.000 0.298 80 F C 2.792 178.602 175.800 0.016 0.000 1.096 80 F CA 1.405 59.415 58.000 0.017 0.000 1.275 80 F CB -0.566 38.442 39.000 0.013 0.000 1.008 80 F HN 0.130 nan 8.300 nan 0.000 0.480 81 T N 0.848 115.527 114.554 0.208 0.000 2.746 81 T HA -0.177 4.174 4.350 0.000 0.000 0.267 81 T C 2.065 176.817 174.700 0.086 0.000 1.039 81 T CA 1.134 63.307 62.100 0.123 0.000 1.142 81 T CB -0.498 68.425 68.868 0.093 0.000 0.866 81 T HN 0.176 nan 8.240 nan 0.000 0.444 82 L N 0.078 121.342 121.223 0.068 0.000 2.131 82 L HA -0.029 4.311 4.340 0.000 0.000 0.210 82 L C 2.357 179.257 176.870 0.050 0.000 1.092 82 L CA 1.026 55.893 54.840 0.045 0.000 0.759 82 L CB -0.460 41.613 42.059 0.023 0.000 0.903 82 L HN 0.294 nan 8.230 nan 0.000 0.435 83 I N -0.449 120.164 120.570 0.072 0.000 2.202 83 I HA -0.264 3.906 4.170 0.000 0.000 0.242 83 I C 2.681 178.839 176.117 0.067 0.000 1.091 83 I CA 1.305 62.650 61.300 0.075 0.000 1.368 83 I CB -0.354 37.715 38.000 0.114 0.000 1.058 83 I HN 0.180 nan 8.210 nan 0.000 0.410 84 A N 0.308 123.174 122.820 0.076 0.000 1.970 84 A HA 0.049 4.369 4.320 0.000 0.000 0.216 84 A C 2.454 180.064 177.584 0.044 0.000 1.170 84 A CA 1.354 53.423 52.037 0.055 0.000 0.645 84 A CB -0.590 18.441 19.000 0.051 0.000 0.816 84 A HN 0.403 nan 8.150 nan 0.000 0.447 85 A N -0.080 122.767 122.820 0.046 0.000 1.872 85 A HA 0.059 4.379 4.320 0.000 0.000 0.214 85 A C 2.120 179.724 177.584 0.033 0.000 1.187 85 A CA 1.303 53.362 52.037 0.037 0.000 0.614 85 A CB -0.586 18.436 19.000 0.036 0.000 0.826 85 A HN 0.424 nan 8.150 nan 0.000 0.442 86 L N -0.466 120.777 121.223 0.033 0.000 2.083 86 L HA -0.110 4.231 4.340 0.000 0.000 0.209 86 L C 2.807 179.696 176.870 0.032 0.000 1.083 86 L CA 0.985 55.843 54.840 0.030 0.000 0.752 86 L CB -0.789 41.286 42.059 0.026 0.000 0.899 86 L HN 0.494 nan 8.230 nan 0.000 0.433 87 G N -0.031 108.790 108.800 0.034 0.000 2.475 87 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 87 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 87 G C 1.625 176.544 174.900 0.032 0.000 1.125 87 G CA 0.439 45.558 45.100 0.032 0.000 0.755 87 G HN 0.248 nan 8.290 nan 0.000 0.565 88 R N -0.077 120.443 120.500 0.033 0.000 2.299 88 R HA 0.074 4.414 4.340 0.000 0.000 0.197 88 R C 0.902 177.229 176.300 0.046 0.000 0.971 88 R CA 0.249 56.370 56.100 0.036 0.000 1.030 88 R CB 0.002 30.322 30.300 0.032 0.000 0.932 88 R HN 0.374 nan 8.270 nan 0.000 0.477 89 V N 0.377 120.318 119.914 0.044 0.000 2.993 89 V HA 0.264 4.385 4.120 0.000 0.000 0.377 89 V C 0.796 176.923 176.094 0.055 0.000 1.318 89 V CA 0.038 62.370 62.300 0.054 0.000 1.312 89 V CB 0.017 31.864 31.823 0.040 0.000 1.342 89 V HN 0.460 nan 8.190 nan 0.000 0.544 90 G N 1.140 109.969 108.800 0.049 0.000 2.371 90 G HA2 -0.210 3.750 3.960 0.000 0.000 0.299 90 G HA3 -0.210 3.750 3.960 0.000 0.000 0.299 90 G C 0.120 175.040 174.900 0.033 0.000 1.014 90 G CA 0.466 45.590 45.100 0.040 0.000 1.097 90 G HN 0.642 nan 8.290 nan 0.000 0.512 91 V N 0.543 120.475 119.914 0.030 0.000 2.622 91 V HA 0.314 4.434 4.120 0.000 0.000 0.296 91 V C 1.237 177.345 176.094 0.022 0.000 1.174 91 V CA 0.600 62.915 62.300 0.025 0.000 1.391 91 V CB 0.553 32.390 31.823 0.024 0.000 1.553 91 V HN 0.772 nan 8.190 nan 0.000 0.581 92 Q N 1.186 120.999 119.800 0.020 0.000 2.251 92 Q HA -0.407 3.933 4.340 0.000 0.000 0.218 92 Q C 1.326 177.338 176.000 0.019 0.000 0.840 92 Q CA 2.297 58.110 55.803 0.017 0.000 1.339 92 Q CB -1.504 27.243 28.738 0.014 0.000 1.907 92 Q HN 0.998 nan 8.270 nan 0.000 0.572 93 T N -3.574 110.994 114.554 0.024 0.000 12.353 93 T HA -0.426 3.924 4.350 0.000 0.000 0.419 93 T C 0.874 175.591 174.700 0.027 0.000 1.442 93 T CA 3.584 65.702 62.100 0.029 0.000 2.386 93 T CB -1.668 67.219 68.868 0.031 0.000 2.853 93 T HN 1.345 nan 8.240 nan 0.000 0.824 94 A N 0.780 123.614 122.820 0.022 0.000 2.255 94 A HA 0.361 4.681 4.320 0.000 0.000 0.206 94 A C 2.211 179.804 177.584 0.015 0.000 1.193 94 A CA 1.880 53.928 52.037 0.019 0.000 0.794 94 A CB -0.565 18.445 19.000 0.017 0.000 0.794 94 A HN 1.193 nan 8.150 nan 0.000 0.481 95 S N -1.833 113.876 115.700 0.015 0.000 2.497 95 S HA 0.044 4.514 4.470 0.000 0.000 0.221 95 S C 1.492 176.098 174.600 0.010 0.000 1.037 95 S CA 0.791 58.998 58.200 0.011 0.000 0.920 95 S CB -0.265 62.942 63.200 0.011 0.000 0.800 95 S HN 0.169 nan 8.310 nan 0.000 0.505 96 V N 3.535 123.457 119.914 0.014 0.000 2.379 96 V HA -0.094 4.027 4.120 0.000 0.000 0.245 96 V C 2.511 178.609 176.094 0.007 0.000 1.044 96 V CA 1.645 63.952 62.300 0.012 0.000 1.036 96 V CB -0.932 30.903 31.823 0.021 0.000 0.664 96 V HN 0.688 nan 8.190 nan 0.000 0.453 97 I N 0.447 121.025 120.570 0.014 0.000 2.248 97 I HA -0.175 3.995 4.170 0.000 0.000 0.248 97 I C 2.319 178.437 176.117 0.001 0.000 1.107 97 I CA 2.170 63.474 61.300 0.008 0.000 1.373 97 I CB -0.791 37.221 38.000 0.019 0.000 1.055 97 I HN 0.113 nan 8.210 nan 0.000 0.418 98 A N 1.006 123.827 122.820 0.003 0.000 1.855 98 A HA 0.026 4.346 4.320 0.000 0.000 0.213 98 A C 2.398 179.979 177.584 -0.004 0.000 1.195 98 A CA 1.633 53.670 52.037 0.000 0.000 0.610 98 A CB -1.131 17.871 19.000 0.003 0.000 0.837 98 A HN 0.284 nan 8.150 nan 0.000 0.444 99 V N 0.470 120.382 119.914 -0.004 0.000 2.255 99 V HA -0.264 3.857 4.120 0.000 0.000 0.247 99 V C 2.599 178.684 176.094 -0.015 0.000 1.051 99 V CA 2.024 64.320 62.300 -0.008 0.000 1.018 99 V CB -0.744 31.075 31.823 -0.006 0.000 0.641 99 V HN 0.551 nan 8.190 nan 0.000 0.445 100 L N 0.047 121.260 121.223 -0.018 0.000 2.083 100 L HA -0.109 4.231 4.340 0.000 0.000 0.209 100 L C 2.639 179.490 176.870 -0.031 0.000 1.083 100 L CA 1.649 56.471 54.840 -0.030 0.000 0.752 100 L CB -1.271 40.766 42.059 -0.036 0.000 0.899 100 L HN 0.507 nan 8.230 nan 0.000 0.433 101 G N -0.086 108.700 108.800 -0.022 0.000 2.491 101 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 101 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 101 G C 1.755 176.644 174.900 -0.018 0.000 1.180 101 G CA 1.022 46.111 45.100 -0.018 0.000 0.774 101 G HN 0.489 nan 8.290 nan 0.000 0.562 102 A N 1.143 123.953 122.820 -0.016 0.000 1.877 102 A HA 0.267 4.587 4.320 0.000 0.000 0.216 102 A C 2.880 180.452 177.584 -0.021 0.000 1.186 102 A CA 2.464 54.492 52.037 -0.015 0.000 0.620 102 A CB -1.015 17.978 19.000 -0.012 0.000 0.822 102 A HN 0.937 nan 8.150 nan 0.000 0.443 103 A N -0.366 122.438 122.820 -0.026 0.000 1.859 103 A HA -0.007 4.313 4.320 0.000 0.000 0.217 103 A C 2.515 180.074 177.584 -0.040 0.000 1.198 103 A CA 2.387 54.403 52.037 -0.035 0.000 0.629 103 A CB -1.661 17.314 19.000 -0.042 0.000 0.830 103 A HN 0.887 nan 8.150 nan 0.000 0.446 104 G N -0.479 108.295 108.800 -0.043 0.000 2.476 104 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 104 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 104 G C 1.503 176.388 174.900 -0.025 0.000 1.164 104 G CA 1.361 46.436 45.100 -0.041 0.000 0.768 104 G HN 0.500 nan 8.290 nan 0.000 0.560 105 L N 0.646 121.858 121.223 -0.019 0.000 2.012 105 L HA -0.053 4.287 4.340 0.000 0.000 0.210 105 L C 3.003 179.865 176.870 -0.015 0.000 1.073 105 L CA 1.503 56.335 54.840 -0.012 0.000 0.748 105 L CB -0.624 41.429 42.059 -0.010 0.000 0.891 105 L HN 0.102 nan 8.230 nan 0.000 0.431 106 V N -1.376 118.527 119.914 -0.019 0.000 2.295 106 V HA -0.288 3.832 4.120 0.000 0.000 0.246 106 V C 2.492 178.573 176.094 -0.023 0.000 1.049 106 V CA 1.600 63.888 62.300 -0.020 0.000 1.024 106 V CB -0.418 31.393 31.823 -0.021 0.000 0.648 106 V HN 0.333 nan 8.190 nan 0.000 0.447 107 V N 0.812 120.709 119.914 -0.028 0.000 2.233 107 V HA -0.257 3.863 4.120 0.000 0.000 0.247 107 V C 2.695 178.778 176.094 -0.017 0.000 1.050 107 V CA 2.393 64.676 62.300 -0.029 0.000 1.010 107 V CB -1.593 30.204 31.823 -0.042 0.000 0.637 107 V HN 0.618 nan 8.190 nan 0.000 0.444 108 G N -0.181 108.613 108.800 -0.010 0.000 2.556 108 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 108 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 108 G C 1.536 176.433 174.900 -0.005 0.000 1.156 108 G CA 1.548 46.649 45.100 0.003 0.000 0.766 108 G HN 0.460 nan 8.290 nan 0.000 0.583 109 L N 0.415 121.631 121.223 -0.011 0.000 2.005 109 L HA -0.062 4.278 4.340 0.000 0.000 0.207 109 L C 3.496 180.351 176.870 -0.025 0.000 1.072 109 L CA 1.195 56.025 54.840 -0.016 0.000 0.744 109 L CB -0.787 41.262 42.059 -0.016 0.000 0.895 109 L HN 0.341 nan 8.230 nan 0.000 0.433 110 A N 0.071 122.874 122.820 -0.028 0.000 1.917 110 A HA -0.191 4.129 4.320 0.000 0.000 0.219 110 A C 2.240 179.793 177.584 -0.051 0.000 1.182 110 A CA 1.593 53.608 52.037 -0.037 0.000 0.633 110 A CB -0.604 18.375 19.000 -0.033 0.000 0.819 110 A HN 0.329 nan 8.150 nan 0.000 0.448 111 L N -2.096 119.102 121.223 -0.041 0.000 2.004 111 L HA -0.182 4.158 4.340 0.000 0.000 0.205 111 L C 2.466 179.297 176.870 -0.065 0.000 1.089 111 L CA 1.606 56.414 54.840 -0.053 0.000 0.756 111 L CB -0.924 41.127 42.059 -0.014 0.000 0.900 111 L HN 0.672 nan 8.230 nan 0.000 0.440 112 Q N -0.433 119.348 119.800 -0.031 0.000 2.755 112 Q HA -0.418 3.923 4.340 0.000 0.000 0.292 112 Q C 1.688 177.662 176.000 -0.043 0.000 1.270 112 Q CA 2.829 58.617 55.803 -0.025 0.000 1.027 112 Q CB -1.272 27.456 28.738 -0.018 0.000 0.943 112 Q HN 0.659 nan 8.270 nan 0.000 0.713 113 G N -0.603 108.160 108.800 -0.062 0.000 2.679 113 G HA2 -0.402 3.559 3.960 0.000 0.000 0.222 113 G HA3 -0.402 3.559 3.960 0.000 0.000 0.222 113 G C 1.387 176.224 174.900 -0.106 0.000 1.164 113 G CA 1.962 47.016 45.100 -0.077 0.000 0.769 113 G HN 0.539 nan 8.290 nan 0.000 0.610 114 S N 0.438 116.017 115.700 -0.203 0.000 2.359 114 S HA -0.168 4.302 4.470 0.000 0.000 0.222 114 S C 2.231 176.858 174.600 0.045 0.000 1.038 114 S CA 1.400 59.423 58.200 -0.295 0.000 1.051 114 S CB -0.550 62.365 63.200 -0.474 0.000 0.944 114 S HN 0.335 nan 8.310 nan 0.000 0.433 115 L N 1.582 122.815 121.223 0.016 0.000 2.021 115 L HA -0.190 4.150 4.340 0.000 0.000 0.215 115 L C 2.508 179.372 176.870 -0.009 0.000 1.074 115 L CA 2.195 57.033 54.840 -0.003 0.000 0.760 115 L CB -0.733 41.314 42.059 -0.020 0.000 0.889 115 L HN 0.348 nan 8.230 nan 0.000 0.433 116 S N -0.569 115.133 115.700 0.003 0.000 2.359 116 S HA -0.207 4.264 4.470 0.000 0.000 0.224 116 S C 1.881 176.502 174.600 0.035 0.000 1.035 116 S CA 1.676 59.880 58.200 0.008 0.000 1.018 116 S CB -0.461 62.740 63.200 0.002 0.000 0.876 116 S HN 0.643 nan 8.310 nan 0.000 0.448 117 N N 1.439 120.188 118.700 0.081 0.000 2.166 117 N HA -0.041 4.699 4.740 0.000 0.000 0.186 117 N C 1.797 177.399 175.510 0.153 0.000 1.019 117 N CA 1.070 54.208 53.050 0.147 0.000 0.856 117 N CB -0.682 37.950 38.487 0.241 0.000 0.993 117 N HN 0.453 nan 8.380 nan 0.000 0.426 118 L N 0.714 122.039 121.223 0.171 0.000 2.046 118 L HA -0.116 4.225 4.340 0.000 0.000 0.208 118 L C 2.156 178.990 176.870 -0.061 0.000 1.077 118 L CA 1.261 56.104 54.840 0.006 0.000 0.747 118 L CB -0.261 41.780 42.059 -0.031 0.000 0.896 118 L HN 0.095 nan 8.230 nan 0.000 0.432 119 A N -0.285 122.502 122.820 -0.056 0.000 1.873 119 A HA -0.136 4.185 4.320 0.000 0.000 0.215 119 A C 2.450 180.028 177.584 -0.010 0.000 1.186 119 A CA 1.526 53.532 52.037 -0.051 0.000 0.616 119 A CB -0.989 17.984 19.000 -0.044 0.000 0.823 119 A HN 0.551 nan 8.150 nan 0.000 0.442 120 A N -0.292 122.531 122.820 0.006 0.000 1.908 120 A HA 0.058 4.379 4.320 0.000 0.000 0.218 120 A C 2.429 180.019 177.584 0.010 0.000 1.181 120 A CA 2.117 54.163 52.037 0.014 0.000 0.627 120 A CB -1.535 17.483 19.000 0.029 0.000 0.818 120 A HN 0.783 nan 8.150 nan 0.000 0.445 121 G N -0.173 108.628 108.800 0.002 0.000 2.586 121 G HA2 -0.246 3.715 3.960 0.000 0.000 0.218 121 G HA3 -0.246 3.715 3.960 0.000 0.000 0.218 121 G C 1.554 176.439 174.900 -0.025 0.000 1.216 121 G CA 1.780 46.868 45.100 -0.020 0.000 0.786 121 G HN 0.372 nan 8.290 nan 0.000 0.583 122 V N 1.308 121.208 119.914 -0.025 0.000 2.220 122 V HA -0.262 3.858 4.120 0.000 0.000 0.250 122 V C 2.958 179.073 176.094 0.035 0.000 1.056 122 V CA 2.088 64.383 62.300 -0.008 0.000 1.016 122 V CB -0.850 30.974 31.823 0.001 0.000 0.639 122 V HN 0.396 nan 8.190 nan 0.000 0.446 123 L N -0.855 120.416 121.223 0.081 0.000 2.034 123 L HA -0.287 4.053 4.340 0.000 0.000 0.217 123 L C 2.499 179.471 176.870 0.170 0.000 1.077 123 L CA 1.860 56.818 54.840 0.197 0.000 0.769 123 L CB -0.720 41.396 42.059 0.095 0.000 0.890 123 L HN 0.325 nan 8.230 nan 0.000 0.435 124 L N -0.502 120.730 121.223 0.015 0.000 2.042 124 L HA -0.193 4.147 4.340 0.000 0.000 0.210 124 L C 2.561 179.348 176.870 -0.139 0.000 1.076 124 L CA 1.395 56.165 54.840 -0.116 0.000 0.749 124 L CB -0.606 41.343 42.059 -0.183 0.000 0.893 124 L HN 0.295 nan 8.230 nan 0.000 0.432 125 V N -2.329 117.535 119.914 -0.084 0.000 2.719 125 V HA -0.152 3.968 4.120 0.000 0.000 0.252 125 V C 1.822 177.864 176.094 -0.086 0.000 1.065 125 V CA 1.347 63.595 62.300 -0.088 0.000 1.086 125 V CB -0.505 31.279 31.823 -0.065 0.000 0.700 125 V HN 0.622 nan 8.190 nan 0.000 0.467 126 M N -3.023 116.532 119.600 -0.076 0.000 2.475 126 M HA 0.525 5.005 4.480 0.000 0.000 0.261 126 M C 0.753 176.808 176.300 -0.409 0.000 1.177 126 M CA 0.710 55.886 55.300 -0.206 0.000 0.979 126 M CB 0.162 32.632 32.600 -0.217 0.000 1.482 126 M HN 0.144 nan 8.290 nan 0.000 0.484 127 F N 0.187 120.081 119.950 -0.093 0.000 2.964 127 F HA 0.409 4.936 4.527 0.000 0.000 0.371 127 F C 0.236 175.971 175.800 -0.108 0.000 1.026 127 F CA -0.628 57.321 58.000 -0.085 0.000 1.106 127 F CB 0.642 39.595 39.000 -0.077 0.000 1.135 127 F HN 0.061 nan 8.300 nan 0.000 0.557 128 R N 0.438 120.929 120.500 -0.014 0.000 3.301 128 R HA -0.192 4.148 4.340 0.000 0.000 0.249 128 R C -2.215 174.046 176.300 -0.065 0.000 0.964 128 R CA 0.419 56.460 56.100 -0.098 0.000 0.653 128 R CB -1.542 28.726 30.300 -0.053 0.000 1.043 128 R HN 0.241 nan 8.270 nan 0.000 0.454 129 P HA -0.169 nan 4.420 nan 0.000 0.220 129 P C 0.205 177.555 177.300 0.083 0.000 1.148 129 P CA 1.447 64.541 63.100 -0.010 0.000 0.803 129 P CB 0.012 31.700 31.700 -0.020 0.000 0.782 130 F N -0.528 119.442 119.950 0.035 0.000 2.576 130 F HA 0.681 5.208 4.527 0.000 0.000 0.313 130 F C -0.044 175.777 175.800 0.035 0.000 1.078 130 F CA -1.837 56.183 58.000 0.032 0.000 0.921 130 F CB 1.369 40.383 39.000 0.022 0.000 1.232 130 F HN -0.280 nan 8.300 nan 0.000 0.459 131 R N 2.286 122.921 120.500 0.224 0.000 2.828 131 R HA 0.878 5.218 4.340 0.000 0.000 0.264 131 R C -0.709 175.730 176.300 0.233 0.000 1.022 131 R CA -0.882 55.306 56.100 0.147 0.000 1.021 131 R CB 1.476 31.821 30.300 0.076 0.000 1.163 131 R HN 0.998 nan 8.270 nan 0.000 0.494 132 A N 0.552 123.472 122.820 0.166 0.000 2.566 132 A HA 0.360 4.680 4.320 0.000 0.000 0.245 132 A C 1.313 178.965 177.584 0.113 0.000 1.056 132 A CA 0.956 53.078 52.037 0.141 0.000 0.757 132 A CB -0.861 18.194 19.000 0.092 0.000 0.979 132 A HN 1.301 nan 8.150 nan 0.000 0.508 133 G N 1.770 110.633 108.800 0.105 0.000 2.213 133 G HA2 -0.176 3.784 3.960 0.000 0.000 0.226 133 G HA3 -0.176 3.784 3.960 0.000 0.000 0.226 133 G C 0.045 175.010 174.900 0.109 0.000 0.992 133 G CA 0.279 45.433 45.100 0.090 0.000 0.632 133 G HN 0.841 nan 8.290 nan 0.000 0.511 134 E N -0.221 120.059 120.200 0.133 0.000 2.343 134 E HA 0.482 4.832 4.350 0.000 0.000 0.269 134 E C -0.679 176.014 176.600 0.154 0.000 1.047 134 E CA -0.806 55.687 56.400 0.155 0.000 0.874 134 E CB 1.129 30.935 29.700 0.177 0.000 1.033 134 E HN 0.274 nan 8.360 nan 0.000 0.409 135 Y N 2.795 123.131 120.300 0.060 0.000 2.313 135 Y HA 0.331 4.882 4.550 0.000 0.000 0.332 135 Y C -0.458 175.534 175.900 0.153 0.000 1.071 135 Y CA -0.478 57.644 58.100 0.037 0.000 1.169 135 Y CB 0.551 38.994 38.460 -0.030 0.000 1.192 135 Y HN 0.255 nan 8.280 nan 0.000 0.487 136 V N 2.915 122.628 119.914 -0.336 0.000 3.114 136 V HA 0.506 4.627 4.120 0.000 0.000 0.308 136 V C -1.470 174.476 176.094 -0.247 0.000 1.168 136 V CA -1.023 61.184 62.300 -0.155 0.000 1.015 136 V CB 2.157 33.830 31.823 -0.251 0.000 1.050 136 V HN 0.727 nan 8.190 nan 0.000 0.433 137 D N 2.595 122.955 120.400 -0.066 0.000 2.414 137 D HA 0.428 5.068 4.640 0.000 0.000 0.232 137 D C -0.585 175.659 176.300 -0.094 0.000 1.070 137 D CA -0.289 53.672 54.000 -0.065 0.000 0.839 137 D CB 1.647 42.489 40.800 0.071 0.000 1.079 137 D HN 0.707 nan 8.370 nan 0.000 0.521 138 L N 3.669 124.820 121.223 -0.121 0.000 2.701 138 L HA 0.385 4.725 4.340 0.000 0.000 0.237 138 L C 0.995 177.832 176.870 -0.054 0.000 1.204 138 L CA -0.719 54.066 54.840 -0.091 0.000 1.109 138 L CB 0.603 42.584 42.059 -0.130 0.000 1.409 138 L HN 0.683 nan 8.230 nan 0.000 0.428 139 G N 0.364 109.140 108.800 -0.039 0.000 2.473 139 G HA2 -0.001 3.959 3.960 0.000 0.000 0.289 139 G HA3 -0.001 3.959 3.960 0.000 0.000 0.289 139 G C 0.813 175.698 174.900 -0.025 0.000 1.084 139 G CA 0.262 45.346 45.100 -0.026 0.000 1.215 139 G HN 0.959 nan 8.290 nan 0.000 0.527 140 G N -2.091 106.697 108.800 -0.021 0.000 2.420 140 G HA2 0.045 4.005 3.960 0.000 0.000 0.221 140 G HA3 0.045 4.005 3.960 0.000 0.000 0.221 140 G C 1.106 175.992 174.900 -0.024 0.000 1.117 140 G CA 1.157 46.247 45.100 -0.016 0.000 0.657 140 G HN 2.358 nan 8.290 nan 0.000 0.512 141 V N -0.897 118.992 119.914 -0.042 0.000 2.617 141 V HA 0.953 5.073 4.120 0.000 0.000 0.298 141 V C 0.196 176.228 176.094 -0.103 0.000 1.048 141 V CA -0.014 62.250 62.300 -0.059 0.000 0.964 141 V CB 1.470 33.258 31.823 -0.059 0.000 1.004 141 V HN 2.105 nan 8.190 nan 0.000 0.466 142 A N 2.560 125.297 122.820 -0.137 0.000 2.486 142 A HA 1.051 5.371 4.320 0.000 0.000 0.300 142 A C -0.056 177.307 177.584 -0.367 0.000 1.048 142 A CA -0.002 51.855 52.037 -0.300 0.000 0.696 142 A CB 1.688 20.509 19.000 -0.299 0.000 1.278 142 A HN 2.117 nan 8.150 nan 0.000 0.405 143 G N -0.402 108.056 108.800 -0.570 0.000 2.550 143 G HA2 0.575 4.536 3.960 0.000 0.000 0.293 143 G HA3 0.575 4.536 3.960 0.000 0.000 0.293 143 G C -0.928 173.816 174.900 -0.261 0.000 1.402 143 G CA -0.258 44.674 45.100 -0.281 0.000 0.784 143 G HN 0.846 nan 8.290 nan 0.000 0.482 144 T N 0.788 115.381 114.554 0.064 0.000 2.780 144 T HA 0.450 4.801 4.350 0.000 0.000 0.294 144 T C 0.557 175.253 174.700 -0.007 0.000 0.949 144 T CA -0.272 61.884 62.100 0.093 0.000 1.074 144 T CB 1.562 70.518 68.868 0.146 0.000 0.910 144 T HN 0.448 nan 8.240 nan 0.000 0.501 145 V N 4.995 124.888 119.914 -0.035 0.000 2.655 145 V HA 0.112 4.232 4.120 0.000 0.000 0.300 145 V C 1.133 177.250 176.094 0.038 0.000 1.044 145 V CA 0.258 62.535 62.300 -0.037 0.000 1.095 145 V CB 0.586 32.400 31.823 -0.014 0.000 0.952 145 V HN 0.822 nan 8.190 nan 0.000 0.485 146 L N 3.232 124.479 121.223 0.040 0.000 2.453 146 L HA 0.300 4.640 4.340 0.000 0.000 0.190 146 L C 0.566 177.475 176.870 0.065 0.000 1.093 146 L CA 0.575 55.444 54.840 0.048 0.000 0.834 146 L CB 0.372 42.450 42.059 0.032 0.000 1.090 146 L HN 0.792 nan 8.230 nan 0.000 0.489 147 S N -0.992 114.753 115.700 0.075 0.000 2.563 147 S HA 0.478 4.948 4.470 0.000 0.000 0.279 147 S C -1.004 173.651 174.600 0.092 0.000 1.155 147 S CA -0.825 57.420 58.200 0.074 0.000 0.928 147 S CB 1.711 64.937 63.200 0.044 0.000 1.107 147 S HN -0.168 nan 8.310 nan 0.000 0.462 148 V N 3.306 123.278 119.914 0.097 0.000 2.364 148 V HA 0.481 4.601 4.120 0.000 0.000 0.272 148 V C -0.120 175.989 176.094 0.026 0.000 1.036 148 V CA -0.104 62.250 62.300 0.089 0.000 0.880 148 V CB 0.767 32.636 31.823 0.077 0.000 0.991 148 V HN 0.944 nan 8.190 nan 0.000 0.460 149 Q N 2.256 122.065 119.800 0.014 0.000 2.418 149 Q HA 0.527 4.867 4.340 0.000 0.000 0.276 149 Q C 1.284 177.222 176.000 -0.102 0.000 1.081 149 Q CA -0.864 54.915 55.803 -0.040 0.000 0.864 149 Q CB 2.041 30.761 28.738 -0.029 0.000 1.384 149 Q HN 0.592 nan 8.270 nan 0.000 0.467 150 I N -0.159 120.272 120.570 -0.231 0.000 2.267 150 I HA -0.424 3.746 4.170 0.000 0.000 0.239 150 I C 0.462 176.291 176.117 -0.479 0.000 0.984 150 I CA 2.043 63.046 61.300 -0.496 0.000 1.272 150 I CB 0.080 37.560 38.000 -0.866 0.000 0.976 150 I HN 0.661 nan 8.210 nan 0.000 0.407 151 F N -0.194 119.754 119.950 -0.004 0.000 2.752 151 F HA 0.271 4.798 4.527 0.000 0.000 0.310 151 F C 0.768 176.572 175.800 0.007 0.000 1.097 151 F CA 0.171 58.168 58.000 -0.005 0.000 1.238 151 F CB -0.130 38.866 39.000 -0.008 0.000 1.061 151 F HN 0.043 nan 8.300 nan 0.000 0.591 152 S N -1.174 114.623 115.700 0.163 0.000 2.541 152 S HA 0.676 5.146 4.470 0.000 0.000 0.271 152 S C -0.613 174.039 174.600 0.086 0.000 1.133 152 S CA -0.706 57.566 58.200 0.119 0.000 0.876 152 S CB 2.068 65.339 63.200 0.119 0.000 1.105 152 S HN -0.106 nan 8.310 nan 0.000 0.470 153 T N 2.296 116.901 114.554 0.085 0.000 2.895 153 T HA 0.712 5.062 4.350 0.000 0.000 0.283 153 T C -0.614 174.113 174.700 0.045 0.000 1.014 153 T CA -0.478 61.675 62.100 0.090 0.000 1.037 153 T CB 1.529 70.487 68.868 0.149 0.000 1.006 153 T HN 0.708 nan 8.240 nan 0.000 0.468 154 T N 3.997 118.574 114.554 0.038 0.000 2.812 154 T HA 0.650 5.000 4.350 0.000 0.000 0.282 154 T C -0.142 174.553 174.700 -0.009 0.000 0.990 154 T CA -0.796 61.312 62.100 0.014 0.000 0.960 154 T CB 0.680 69.562 68.868 0.023 0.000 0.948 154 T HN 0.646 nan 8.240 nan 0.000 0.438 155 M N 1.251 120.830 119.600 -0.035 0.000 2.690 155 M HA 0.704 5.185 4.480 0.000 0.000 0.302 155 M C -0.790 175.493 176.300 -0.028 0.000 1.234 155 M CA -1.168 54.099 55.300 -0.055 0.000 0.853 155 M CB 2.602 35.126 32.600 -0.127 0.000 1.748 155 M HN 0.259 nan 8.290 nan 0.000 0.469 156 R N 1.621 122.114 120.500 -0.011 0.000 2.409 156 R HA 0.422 4.762 4.340 0.000 0.000 0.313 156 R C -0.967 175.352 176.300 0.031 0.000 0.953 156 R CA -0.262 55.844 56.100 0.010 0.000 0.849 156 R CB 1.683 31.996 30.300 0.021 0.000 1.171 156 R HN 1.009 nan 8.270 nan 0.000 0.458 157 T N 1.241 115.809 114.554 0.023 0.000 2.919 157 T HA 0.136 4.486 4.350 0.000 0.000 0.302 157 T C 1.621 176.357 174.700 0.060 0.000 1.031 157 T CA 0.032 62.160 62.100 0.046 0.000 1.127 157 T CB 1.581 70.461 68.868 0.020 0.000 0.952 157 T HN 0.636 nan 8.240 nan 0.000 0.540 158 A N 2.672 125.547 122.820 0.092 0.000 2.009 158 A HA -0.223 4.097 4.320 0.000 0.000 0.222 158 A C 1.852 179.438 177.584 0.003 0.000 1.175 158 A CA 2.384 54.434 52.037 0.022 0.000 0.651 158 A CB -1.157 17.817 19.000 -0.043 0.000 0.815 158 A HN 1.083 nan 8.150 nan 0.000 0.459 159 D N -4.388 116.017 120.400 0.009 0.000 2.350 159 D HA 0.369 5.009 4.640 0.000 0.000 0.213 159 D C 1.045 177.348 176.300 0.005 0.000 1.031 159 D CA 1.038 55.040 54.000 0.003 0.000 0.861 159 D CB 0.111 40.912 40.800 0.001 0.000 0.926 159 D HN 0.735 nan 8.370 nan 0.000 0.520 160 G N -0.139 108.666 108.800 0.009 0.000 2.205 160 G HA2 -0.221 3.739 3.960 0.000 0.000 0.180 160 G HA3 -0.221 3.739 3.960 0.000 0.000 0.180 160 G C -0.002 174.902 174.900 0.006 0.000 1.004 160 G CA -0.360 44.745 45.100 0.008 0.000 0.670 160 G HN 0.323 nan 8.290 nan 0.000 0.496 161 K N 0.537 120.940 120.400 0.005 0.000 2.355 161 K HA 0.493 4.813 4.320 0.000 0.000 0.270 161 K C 0.086 176.687 176.600 0.001 0.000 1.003 161 K CA -0.159 56.129 56.287 0.002 0.000 0.957 161 K CB 1.064 33.564 32.500 -0.000 0.000 0.939 161 K HN 0.061 nan 8.250 nan 0.000 0.482 162 I N 3.688 124.258 120.570 0.000 0.000 2.377 162 I HA 0.326 4.496 4.170 0.000 0.000 0.293 162 I C 0.126 176.239 176.117 -0.006 0.000 0.987 162 I CA -0.595 60.704 61.300 -0.002 0.000 1.185 162 I CB 1.108 39.109 38.000 0.003 0.000 1.341 162 I HN 0.494 nan 8.210 nan 0.000 0.455 163 I N 6.123 126.685 120.570 -0.014 0.000 2.474 163 I HA 0.402 4.572 4.170 0.000 0.000 0.294 163 I C -0.549 175.560 176.117 -0.013 0.000 1.005 163 I CA -0.869 60.420 61.300 -0.018 0.000 1.113 163 I CB 2.403 40.384 38.000 -0.033 0.000 1.289 163 I HN 0.080 nan 8.210 nan 0.000 0.436 164 V N 7.253 127.165 119.914 -0.004 0.000 2.326 164 V HA 0.447 4.567 4.120 0.000 0.000 0.281 164 V C -0.059 176.040 176.094 0.009 0.000 1.015 164 V CA -0.352 61.954 62.300 0.009 0.000 0.823 164 V CB 1.291 33.125 31.823 0.018 0.000 1.009 164 V HN 0.453 nan 8.190 nan 0.000 0.436 165 I N 7.017 127.594 120.570 0.012 0.000 2.412 165 I HA 0.435 4.605 4.170 0.000 0.000 0.296 165 I C -2.436 173.705 176.117 0.041 0.000 0.987 165 I CA -2.316 58.993 61.300 0.014 0.000 1.180 165 I CB 2.424 40.423 38.000 -0.002 0.000 1.340 165 I HN 0.383 nan 8.210 nan 0.000 0.455 166 P HA 0.159 nan 4.420 nan 0.000 0.271 166 P C -0.088 177.255 177.300 0.071 0.000 1.220 166 P CA -0.200 62.935 63.100 0.059 0.000 0.768 166 P CB 0.488 32.209 31.700 0.035 0.000 0.848 167 N N 2.653 121.410 118.700 0.095 0.000 2.132 167 N HA -0.161 4.579 4.740 0.000 0.000 0.191 167 N C 2.057 177.608 175.510 0.068 0.000 1.015 167 N CA 2.007 55.112 53.050 0.092 0.000 0.864 167 N CB -0.981 37.559 38.487 0.088 0.000 1.006 167 N HN 0.571 nan 8.380 nan 0.000 0.430 168 G N 0.853 109.688 108.800 0.058 0.000 2.421 168 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 168 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 168 G C 1.531 176.448 174.900 0.028 0.000 1.171 168 G CA 0.803 45.924 45.100 0.036 0.000 0.775 168 G HN 0.325 nan 8.290 nan 0.000 0.543 169 K N 0.075 120.492 120.400 0.028 0.000 2.057 169 K HA 0.013 4.333 4.320 0.000 0.000 0.207 169 K C 2.529 179.144 176.600 0.026 0.000 1.049 169 K CA 0.887 57.186 56.287 0.019 0.000 0.931 169 K CB -0.249 32.259 32.500 0.014 0.000 0.714 169 K HN 0.363 nan 8.250 nan 0.000 0.440 170 I N 0.762 121.360 120.570 0.046 0.000 2.163 170 I HA -0.298 3.872 4.170 0.000 0.000 0.243 170 I C 2.340 178.496 176.117 0.064 0.000 1.085 170 I CA 0.990 62.333 61.300 0.071 0.000 1.347 170 I CB -0.246 37.838 38.000 0.140 0.000 1.044 170 I HN 0.192 nan 8.210 nan 0.000 0.408 171 I N 0.723 121.321 120.570 0.047 0.000 2.676 171 I HA -0.111 4.059 4.170 0.000 0.000 0.259 171 I C 2.053 178.168 176.117 -0.003 0.000 1.194 171 I CA 0.996 62.306 61.300 0.017 0.000 1.473 171 I CB -0.238 37.764 38.000 0.003 0.000 1.096 171 I HN 0.109 nan 8.210 nan 0.000 0.443 172 A N -0.677 122.144 122.820 0.002 0.000 2.430 172 A HA 0.667 4.987 4.320 0.000 0.000 0.243 172 A C 1.102 178.682 177.584 -0.006 0.000 1.254 172 A CA 0.270 52.303 52.037 -0.008 0.000 0.914 172 A CB -0.668 18.328 19.000 -0.006 0.000 0.998 172 A HN 0.338 nan 8.150 nan 0.000 0.515 173 G N -0.518 108.283 108.800 0.001 0.000 2.568 173 G HA2 0.459 4.419 3.960 0.000 0.000 0.313 173 G HA3 0.459 4.419 3.960 0.000 0.000 0.313 173 G C -0.818 174.081 174.900 -0.002 0.000 1.227 173 G CA -0.760 44.339 45.100 -0.002 0.000 0.979 173 G HN 0.135 nan 8.290 nan 0.000 0.486 174 N N -0.454 118.240 118.700 -0.009 0.000 2.479 174 N HA 0.165 4.905 4.740 0.000 0.000 0.257 174 N C -0.216 175.292 175.510 -0.004 0.000 1.232 174 N CA 0.227 53.269 53.050 -0.013 0.000 0.920 174 N CB 1.078 39.551 38.487 -0.024 0.000 1.105 174 N HN 0.273 nan 8.380 nan 0.000 0.444 175 I N 2.725 123.298 120.570 0.005 0.000 2.390 175 I HA 0.310 4.480 4.170 0.000 0.000 0.283 175 I C -0.078 176.029 176.117 -0.016 0.000 1.016 175 I CA -0.495 60.822 61.300 0.028 0.000 1.151 175 I CB 0.735 38.804 38.000 0.115 0.000 1.293 175 I HN 0.226 nan 8.210 nan 0.000 0.458 176 I N 6.214 126.743 120.570 -0.069 0.000 2.325 176 I HA 0.194 4.365 4.170 0.000 0.000 0.291 176 I C 0.193 176.207 176.117 -0.171 0.000 1.019 176 I CA -0.114 61.085 61.300 -0.168 0.000 1.302 176 I CB 0.733 38.585 38.000 -0.247 0.000 1.401 176 I HN 0.525 nan 8.210 nan 0.000 0.485 177 N N 6.545 125.151 118.700 -0.156 0.000 2.518 177 N HA 0.240 4.980 4.740 0.000 0.000 0.254 177 N C 0.257 175.732 175.510 -0.059 0.000 0.979 177 N CA -0.343 52.689 53.050 -0.030 0.000 0.930 177 N CB 0.855 39.377 38.487 0.057 0.000 1.152 177 N HN 0.348 nan 8.380 nan 0.000 0.505 178 F N 1.111 121.103 119.950 0.071 0.000 2.407 178 F HA 0.001 4.529 4.527 0.000 0.000 0.299 178 F C 2.008 177.860 175.800 0.087 0.000 1.097 178 F CA 0.711 58.770 58.000 0.099 0.000 1.422 178 F CB 0.432 39.555 39.000 0.205 0.000 1.067 178 F HN 0.428 nan 8.300 nan 0.000 0.539 179 S N -1.494 114.352 115.700 0.245 0.000 2.526 179 S HA 0.106 4.576 4.470 0.000 0.000 0.220 179 S C 1.772 176.446 174.600 0.124 0.000 1.017 179 S CA -0.335 57.972 58.200 0.178 0.000 0.930 179 S CB 0.238 63.546 63.200 0.179 0.000 0.856 179 S HN 0.203 nan 8.310 nan 0.000 0.497 180 R N 1.529 122.095 120.500 0.110 0.000 2.115 180 R HA 0.100 4.440 4.340 0.000 0.000 0.226 180 R C 0.410 176.754 176.300 0.074 0.000 1.100 180 R CA 0.784 56.935 56.100 0.086 0.000 0.980 180 R CB 0.139 30.486 30.300 0.078 0.000 0.875 180 R HN 0.159 nan 8.270 nan 0.000 0.445 181 E N 0.228 120.476 120.200 0.080 0.000 2.338 181 E HA 0.047 4.398 4.350 0.000 0.000 0.272 181 E C -1.744 174.912 176.600 0.093 0.000 1.029 181 E CA -1.846 54.604 56.400 0.083 0.000 0.872 181 E CB 1.325 31.084 29.700 0.097 0.000 1.015 181 E HN 0.003 nan 8.360 nan 0.000 0.417 182 P HA 0.034 nan 4.420 nan 0.000 0.239 182 P C -0.341 177.021 177.300 0.103 0.000 1.188 182 P CA 0.210 63.357 63.100 0.079 0.000 0.794 182 P CB 0.563 32.297 31.700 0.057 0.000 0.937 183 V N 0.120 120.122 119.914 0.146 0.000 2.686 183 V HA 0.533 4.653 4.120 0.000 0.000 0.306 183 V C -0.844 175.482 176.094 0.387 0.000 1.065 183 V CA -0.868 61.567 62.300 0.225 0.000 0.894 183 V CB 2.528 34.464 31.823 0.188 0.000 1.004 183 V HN -0.092 nan 8.190 nan 0.000 0.424 184 R N 4.127 124.822 120.500 0.326 0.000 2.885 184 R HA 0.680 5.020 4.340 0.000 0.000 0.260 184 R C -1.236 174.904 176.300 -0.266 0.000 1.107 184 R CA -1.085 55.081 56.100 0.110 0.000 0.978 184 R CB 2.035 32.349 30.300 0.023 0.000 1.227 184 R HN 0.610 nan 8.270 nan 0.000 0.473 185 R N 1.799 121.888 120.500 -0.686 0.000 2.483 185 R HA 0.283 4.623 4.340 0.000 0.000 0.303 185 R C -1.359 174.603 176.300 -0.565 0.000 0.987 185 R CA -0.481 55.025 56.100 -0.990 0.000 0.881 185 R CB 1.019 30.071 30.300 -2.081 0.000 1.177 185 R HN 0.669 nan 8.270 nan 0.000 0.451 186 N N 2.348 120.795 118.700 -0.422 0.000 2.503 186 N HA 0.058 4.798 4.740 0.000 0.000 0.267 186 N C -0.668 174.574 175.510 -0.446 0.000 1.214 186 N CA 0.168 52.970 53.050 -0.414 0.000 0.959 186 N CB 1.358 39.575 38.487 -0.451 0.000 1.142 186 N HN 0.552 nan 8.380 nan 0.000 0.455 187 E N 1.839 121.773 120.200 -0.444 0.000 2.244 187 E HA 0.253 4.604 4.350 0.000 0.000 0.260 187 E C -1.286 175.113 176.600 -0.334 0.000 0.884 187 E CA -0.449 55.770 56.400 -0.302 0.000 0.777 187 E CB 0.616 30.221 29.700 -0.158 0.000 1.197 187 E HN 0.284 nan 8.360 nan 0.000 0.416 188 F N 3.903 123.865 119.950 0.020 0.000 2.385 188 F HA 0.463 4.990 4.527 -0.000 0.000 0.336 188 F C 0.486 176.306 175.800 0.032 0.000 1.100 188 F CA -0.666 57.338 58.000 0.006 0.000 1.116 188 F CB 1.050 39.987 39.000 -0.104 0.000 1.166 188 F HN 0.335 nan 8.300 nan 0.000 0.511 189 I N 4.320 125.021 120.570 0.217 0.000 2.411 189 I HA 0.321 4.491 4.170 0.000 0.000 0.284 189 I C -1.155 175.055 176.117 0.156 0.000 1.012 189 I CA -0.555 60.844 61.300 0.166 0.000 1.119 189 I CB 1.250 39.318 38.000 0.112 0.000 1.261 189 I HN 0.380 nan 8.210 nan 0.000 0.448 190 I N 5.802 126.483 120.570 0.186 0.000 2.378 190 I HA 0.463 4.633 4.170 0.000 0.000 0.291 190 I C 0.596 176.890 176.117 0.295 0.000 0.992 190 I CA -0.170 61.244 61.300 0.190 0.000 1.154 190 I CB 1.812 39.899 38.000 0.145 0.000 1.315 190 I HN 0.472 nan 8.210 nan 0.000 0.448 191 G N 5.777 114.747 108.800 0.283 0.000 2.368 191 G HA2 0.638 4.598 3.960 0.000 0.000 0.320 191 G HA3 0.638 4.598 3.960 0.000 0.000 0.320 191 G C -0.662 174.468 174.900 0.383 0.000 1.158 191 G CA -0.477 44.794 45.100 0.285 0.000 0.912 191 G HN 0.586 nan 8.290 nan 0.000 0.456 192 V N 0.004 120.112 119.914 0.323 0.000 3.113 192 V HA 0.937 5.057 4.120 0.000 0.000 0.316 192 V C 0.539 176.715 176.094 0.136 0.000 1.125 192 V CA -0.961 61.476 62.300 0.228 0.000 1.026 192 V CB 1.319 33.253 31.823 0.184 0.000 1.080 192 V HN 1.246 nan 8.190 nan 0.000 0.444 193 A N 0.458 123.328 122.820 0.083 0.000 2.425 193 A HA 0.467 4.787 4.320 0.000 0.000 0.242 193 A C 0.405 178.058 177.584 0.115 0.000 1.077 193 A CA 0.038 52.144 52.037 0.114 0.000 0.781 193 A CB -0.345 18.696 19.000 0.069 0.000 1.020 193 A HN 1.002 nan 8.150 nan 0.000 0.494 194 Y N 0.492 120.815 120.300 0.038 0.000 2.274 194 Y HA -0.169 4.382 4.550 0.001 0.000 0.290 194 Y C 1.952 177.865 175.900 0.021 0.000 1.145 194 Y CA 2.284 60.403 58.100 0.032 0.000 1.203 194 Y CB 0.072 38.545 38.460 0.021 0.000 0.984 194 Y HN 0.792 nan 8.280 nan 0.000 0.533 195 D N -1.362 119.126 120.400 0.148 0.000 2.325 195 D HA 0.018 4.658 4.640 0.000 0.000 0.234 195 D C 0.025 176.336 176.300 0.017 0.000 1.122 195 D CA 0.142 54.184 54.000 0.071 0.000 0.850 195 D CB -0.300 40.530 40.800 0.049 0.000 0.921 195 D HN 0.024 nan 8.370 nan 0.000 0.513 196 S N 0.673 116.377 115.700 0.006 0.000 2.584 196 S HA 0.049 4.519 4.470 0.000 0.000 0.273 196 S C -0.041 174.536 174.600 -0.038 0.000 1.311 196 S CA -0.657 57.513 58.200 -0.050 0.000 1.034 196 S CB 1.484 64.634 63.200 -0.082 0.000 0.939 196 S HN 0.194 nan 8.310 nan 0.000 0.513 197 D N 2.218 122.570 120.400 -0.080 0.000 2.358 197 D HA 0.032 4.672 4.640 0.000 0.000 0.258 197 D C 1.246 177.516 176.300 -0.050 0.000 1.223 197 D CA -0.358 53.606 54.000 -0.060 0.000 0.886 197 D CB 0.366 41.117 40.800 -0.081 0.000 1.120 197 D HN 0.239 nan 8.370 nan 0.000 0.482 198 I N 3.402 123.989 120.570 0.028 0.000 2.163 198 I HA -0.251 3.920 4.170 0.000 0.000 0.243 198 I C 1.749 177.892 176.117 0.042 0.000 1.085 198 I CA 1.046 62.422 61.300 0.126 0.000 1.347 198 I CB -0.850 37.231 38.000 0.134 0.000 1.044 198 I HN 0.423 nan 8.210 nan 0.000 0.408 199 D N 0.410 120.811 120.400 0.001 0.000 2.144 199 D HA -0.204 4.437 4.640 0.000 0.000 0.199 199 D C 2.214 178.466 176.300 -0.080 0.000 0.984 199 D CA 1.009 54.996 54.000 -0.023 0.000 0.834 199 D CB -0.130 40.659 40.800 -0.018 0.000 0.955 199 D HN 0.462 nan 8.370 nan 0.000 0.465 200 Q N 0.418 120.147 119.800 -0.118 0.000 2.079 200 Q HA -0.113 4.228 4.340 0.000 0.000 0.200 200 Q C 2.214 178.056 176.000 -0.263 0.000 0.974 200 Q CA 0.911 56.610 55.803 -0.173 0.000 0.840 200 Q CB 0.163 28.787 28.738 -0.190 0.000 0.898 200 Q HN 0.063 nan 8.270 nan 0.000 0.430 201 V N 1.458 121.154 119.914 -0.364 0.000 2.255 201 V HA -0.302 3.818 4.120 0.000 0.000 0.247 201 V C 2.254 178.118 176.094 -0.384 0.000 1.051 201 V CA 2.059 64.022 62.300 -0.562 0.000 1.018 201 V CB -0.493 30.763 31.823 -0.944 0.000 0.641 201 V HN 0.354 nan 8.190 nan 0.000 0.445 202 K N -0.427 119.801 120.400 -0.285 0.000 2.063 202 K HA -0.292 4.028 4.320 0.000 0.000 0.208 202 K C 2.250 178.808 176.600 -0.069 0.000 1.048 202 K CA 1.956 58.173 56.287 -0.116 0.000 0.928 202 K CB -0.203 32.295 32.500 -0.003 0.000 0.713 202 K HN 0.404 nan 8.250 nan 0.000 0.442 203 Q N 1.255 121.007 119.800 -0.080 0.000 2.046 203 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 203 Q C 1.860 177.834 176.000 -0.044 0.000 0.975 203 Q CA 1.313 57.085 55.803 -0.052 0.000 0.836 203 Q CB -0.068 28.635 28.738 -0.058 0.000 0.896 203 Q HN 0.287 nan 8.270 nan 0.000 0.428 204 I N -0.219 120.314 120.570 -0.062 0.000 2.142 204 I HA -0.287 3.883 4.170 0.000 0.000 0.240 204 I C 2.098 178.237 176.117 0.037 0.000 1.078 204 I CA 0.979 62.275 61.300 -0.007 0.000 1.343 204 I CB -0.338 37.662 38.000 0.000 0.000 1.046 204 I HN 0.218 nan 8.210 nan 0.000 0.405 205 L N -0.003 121.252 121.223 0.054 0.000 2.012 205 L HA -0.247 4.093 4.340 0.000 0.000 0.210 205 L C 2.660 179.526 176.870 -0.008 0.000 1.073 205 L CA 1.759 56.608 54.840 0.015 0.000 0.748 205 L CB -0.967 41.095 42.059 0.007 0.000 0.891 205 L HN 0.235 nan 8.230 nan 0.000 0.431 206 T N -0.572 113.982 114.554 0.001 0.000 2.759 206 T HA -0.143 4.207 4.350 0.000 0.000 0.269 206 T C 1.677 176.380 174.700 0.005 0.000 1.042 206 T CA 1.342 63.448 62.100 0.010 0.000 1.140 206 T CB -0.214 68.662 68.868 0.013 0.000 0.864 206 T HN 0.284 nan 8.240 nan 0.000 0.455 207 N N 0.694 119.392 118.700 -0.002 0.000 2.457 207 N HA 0.144 4.884 4.740 0.000 0.000 0.180 207 N C 1.725 177.231 175.510 -0.007 0.000 1.050 207 N CA 0.432 53.480 53.050 -0.003 0.000 0.906 207 N CB -0.118 38.364 38.487 -0.007 0.000 0.968 207 N HN 0.423 nan 8.380 nan 0.000 0.445 208 I N 1.120 121.680 120.570 -0.016 0.000 2.193 208 I HA -0.183 3.987 4.170 0.000 0.000 0.240 208 I C 2.197 178.296 176.117 -0.030 0.000 1.084 208 I CA 0.806 62.084 61.300 -0.036 0.000 1.365 208 I CB -0.177 37.775 38.000 -0.080 0.000 1.064 208 I HN 0.050 nan 8.210 nan 0.000 0.410 209 I N -1.631 118.925 120.570 -0.024 0.000 2.439 209 I HA -0.193 3.977 4.170 0.000 0.000 0.251 209 I C 2.422 178.554 176.117 0.024 0.000 1.139 209 I CA 1.139 62.442 61.300 0.005 0.000 1.438 209 I CB -0.582 37.436 38.000 0.029 0.000 1.085 209 I HN 0.205 nan 8.210 nan 0.000 0.427 210 Q N 1.811 121.622 119.800 0.019 0.000 2.135 210 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 210 Q C 2.565 178.576 176.000 0.020 0.000 0.981 210 Q CA 2.400 58.217 55.803 0.022 0.000 0.856 210 Q CB -0.254 28.494 28.738 0.016 0.000 0.902 210 Q HN 0.813 nan 8.270 nan 0.000 0.425 211 S N -0.588 115.119 115.700 0.012 0.000 2.478 211 S HA -0.012 4.458 4.470 0.000 0.000 0.222 211 S C 0.785 175.395 174.600 0.015 0.000 1.008 211 S CA -0.076 58.130 58.200 0.011 0.000 0.928 211 S CB 0.110 63.313 63.200 0.004 0.000 0.781 211 S HN 0.103 nan 8.310 nan 0.000 0.518 212 E N 2.660 122.871 120.200 0.017 0.000 2.292 212 E HA 0.109 4.459 4.350 0.000 0.000 0.265 212 E C 0.002 176.624 176.600 0.036 0.000 1.093 212 E CA -0.037 56.378 56.400 0.026 0.000 0.922 212 E CB 0.214 29.931 29.700 0.028 0.000 1.001 212 E HN 0.144 nan 8.360 nan 0.000 0.444 213 D N 4.349 124.770 120.400 0.034 0.000 2.178 213 D HA -0.116 4.524 4.640 0.000 0.000 0.202 213 D C 1.162 177.489 176.300 0.046 0.000 0.974 213 D CA 0.919 54.941 54.000 0.036 0.000 0.841 213 D CB 0.085 40.903 40.800 0.031 0.000 0.953 213 D HN 0.461 nan 8.370 nan 0.000 0.478 214 R N -0.022 120.508 120.500 0.051 0.000 2.280 214 R HA 0.120 4.460 4.340 0.000 0.000 0.207 214 R C 0.669 177.015 176.300 0.076 0.000 1.043 214 R CA 0.118 56.254 56.100 0.060 0.000 1.006 214 R CB 0.130 30.466 30.300 0.061 0.000 0.885 214 R HN 0.184 nan 8.270 nan 0.000 0.467 215 I N 2.112 122.730 120.570 0.081 0.000 2.396 215 I HA -0.007 4.163 4.170 0.000 0.000 0.289 215 I C -0.234 175.944 176.117 0.102 0.000 1.056 215 I CA -0.488 60.875 61.300 0.104 0.000 1.365 215 I CB 0.864 38.927 38.000 0.104 0.000 1.407 215 I HN -0.070 nan 8.210 nan 0.000 0.509 216 L N 9.187 130.487 121.223 0.129 0.000 2.530 216 L HA 0.043 4.383 4.340 0.000 0.000 0.273 216 L C 1.442 178.368 176.870 0.092 0.000 1.141 216 L CA 0.423 55.325 54.840 0.103 0.000 0.905 216 L CB 0.103 42.229 42.059 0.111 0.000 1.202 216 L HN 0.477 nan 8.230 nan 0.000 0.473 217 K N 1.777 122.213 120.400 0.061 0.000 2.365 217 K HA -0.028 4.293 4.320 0.000 0.000 0.197 217 K C 0.893 177.513 176.600 0.033 0.000 1.042 217 K CA 0.478 56.796 56.287 0.052 0.000 0.987 217 K CB 0.050 32.574 32.500 0.040 0.000 0.779 217 K HN 0.702 nan 8.250 nan 0.000 0.484 218 D N 0.593 121.002 120.400 0.014 0.000 2.349 218 D HA -0.037 4.603 4.640 0.000 0.000 0.224 218 D C 0.525 176.800 176.300 -0.043 0.000 1.029 218 D CA 0.111 54.105 54.000 -0.012 0.000 0.879 218 D CB 0.209 40.998 40.800 -0.019 0.000 0.906 218 D HN 0.007 nan 8.370 nan 0.000 0.528 219 R N 0.006 120.483 120.500 -0.038 0.000 2.960 219 R HA 0.309 4.649 4.340 0.000 0.000 0.249 219 R C -0.086 176.219 176.300 0.009 0.000 1.192 219 R CA -0.979 55.052 56.100 -0.116 0.000 1.035 219 R CB 1.169 31.290 30.300 -0.298 0.000 1.234 219 R HN 0.009 nan 8.270 nan 0.000 0.493 220 E N 1.158 121.371 120.200 0.022 0.000 2.760 220 E HA -0.178 4.173 4.350 0.000 0.000 0.268 220 E C -0.710 176.043 176.600 0.253 0.000 0.935 220 E CA 0.987 57.506 56.400 0.199 0.000 0.960 220 E CB 0.419 30.349 29.700 0.383 0.000 0.931 220 E HN 0.295 nan 8.360 nan 0.000 0.483 221 M N 3.901 123.603 119.600 0.170 0.000 2.400 221 M HA 0.111 4.592 4.480 0.000 0.000 0.241 221 M C -1.223 175.151 176.300 0.123 0.000 1.158 221 M CA -0.216 55.173 55.300 0.148 0.000 0.613 221 M CB 1.464 34.131 32.600 0.113 0.000 1.615 221 M HN 0.276 nan 8.290 nan 0.000 0.371 222 T N 1.272 115.906 114.554 0.134 0.000 2.729 222 T HA 0.429 4.779 4.350 0.000 0.000 0.296 222 T C -0.142 174.632 174.700 0.123 0.000 0.928 222 T CA -0.205 61.965 62.100 0.117 0.000 1.045 222 T CB 0.957 69.893 68.868 0.113 0.000 0.902 222 T HN 0.182 nan 8.240 nan 0.000 0.500 223 V N 5.717 125.702 119.914 0.118 0.000 2.407 223 V HA 0.642 4.763 4.120 0.000 0.000 0.291 223 V C 0.115 176.309 176.094 0.167 0.000 1.018 223 V CA -0.696 61.688 62.300 0.140 0.000 0.842 223 V CB 1.417 33.303 31.823 0.105 0.000 0.996 223 V HN 0.754 nan 8.190 nan 0.000 0.426 224 R N 2.798 123.432 120.500 0.224 0.000 2.663 224 R HA 0.477 4.818 4.340 0.000 0.000 0.267 224 R C -1.541 174.861 176.300 0.170 0.000 1.038 224 R CA -1.006 55.216 56.100 0.204 0.000 0.886 224 R CB 2.080 32.443 30.300 0.104 0.000 1.249 224 R HN 0.594 nan 8.270 nan 0.000 0.463 225 L N 2.532 123.755 121.223 -0.001 0.000 2.500 225 L HA 0.175 4.516 4.340 0.000 0.000 0.272 225 L C 0.284 177.007 176.870 -0.245 0.000 1.149 225 L CA 0.770 55.331 54.840 -0.463 0.000 0.897 225 L CB 0.404 42.203 42.059 -0.432 0.000 1.178 225 L HN 0.696 nan 8.230 nan 0.000 0.473 226 N N 2.920 121.470 118.700 -0.251 0.000 2.516 226 N HA 0.109 4.849 4.740 0.000 0.000 0.197 226 N C -0.576 174.871 175.510 -0.104 0.000 1.064 226 N CA 0.379 53.361 53.050 -0.113 0.000 0.866 226 N CB 0.484 38.943 38.487 -0.047 0.000 1.255 226 N HN 0.741 nan 8.380 nan 0.000 0.447 227 E N 0.327 120.442 120.200 -0.142 0.000 2.278 227 E HA 0.239 4.589 4.350 0.000 0.000 0.272 227 E C -1.340 175.188 176.600 -0.121 0.000 0.890 227 E CA -0.495 55.850 56.400 -0.091 0.000 0.770 227 E CB 1.052 30.727 29.700 -0.041 0.000 1.212 227 E HN 0.081 nan 8.360 nan 0.000 0.415 228 L N 4.309 125.489 121.223 -0.072 0.000 2.325 228 L HA 0.416 4.756 4.340 0.000 0.000 0.284 228 L C 0.749 177.665 176.870 0.077 0.000 1.089 228 L CA -0.207 54.617 54.840 -0.026 0.000 0.836 228 L CB 0.611 42.696 42.059 0.043 0.000 1.184 228 L HN 0.608 nan 8.230 nan 0.000 0.444 229 G N 1.362 110.235 108.800 0.121 0.000 2.642 229 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 229 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 229 G C 0.744 175.774 174.900 0.216 0.000 1.345 229 G CA 0.155 45.340 45.100 0.141 0.000 1.043 229 G HN 0.641 nan 8.290 nan 0.000 0.528 230 A N -0.578 122.330 122.820 0.147 0.000 1.845 230 A HA 0.115 4.435 4.320 0.000 0.000 0.215 230 A C 1.926 179.585 177.584 0.125 0.000 1.195 230 A CA 2.446 54.549 52.037 0.110 0.000 0.616 230 A CB -0.345 18.704 19.000 0.083 0.000 0.832 230 A HN 0.771 nan 8.150 nan 0.000 0.443 231 S N -1.353 114.453 115.700 0.177 0.000 3.009 231 S HA 0.343 4.814 4.470 0.000 0.000 0.254 231 S C -0.207 174.575 174.600 0.303 0.000 1.004 231 S CA 0.180 58.493 58.200 0.187 0.000 1.119 231 S CB 0.277 63.556 63.200 0.132 0.000 1.075 231 S HN 0.866 nan 8.310 nan 0.000 0.618 232 S N 0.570 116.482 115.700 0.353 0.000 2.537 232 S HA 0.682 5.152 4.470 0.000 0.000 0.270 232 S C -0.911 173.693 174.600 0.006 0.000 1.142 232 S CA -0.808 57.526 58.200 0.223 0.000 0.870 232 S CB 0.988 64.289 63.200 0.169 0.000 1.112 232 S HN 0.213 nan 8.310 nan 0.000 0.466 233 I N 2.592 123.016 120.570 -0.243 0.000 2.441 233 I HA 0.271 4.441 4.170 0.000 0.000 0.287 233 I C -0.520 175.517 176.117 -0.133 0.000 1.049 233 I CA -0.414 60.656 61.300 -0.383 0.000 1.381 233 I CB 0.649 38.384 38.000 -0.443 0.000 1.409 233 I HN 0.580 nan 8.210 nan 0.000 0.523 234 N N 7.132 125.716 118.700 -0.194 0.000 2.446 234 N HA 0.380 5.121 4.740 0.000 0.000 0.265 234 N C -1.058 174.343 175.510 -0.182 0.000 0.975 234 N CA -0.325 52.689 53.050 -0.060 0.000 0.928 234 N CB 1.242 39.720 38.487 -0.016 0.000 1.160 234 N HN 0.251 nan 8.380 nan 0.000 0.495 235 F N 0.523 120.509 119.950 0.060 0.000 2.404 235 F HA 0.368 4.895 4.527 -0.000 0.000 0.339 235 F C 0.709 176.555 175.800 0.078 0.000 1.105 235 F CA -0.855 57.185 58.000 0.067 0.000 1.087 235 F CB 1.448 40.506 39.000 0.096 0.000 1.143 235 F HN 0.009 nan 8.300 nan 0.000 0.491 236 V N 5.284 125.328 119.914 0.216 0.000 2.398 236 V HA 0.637 4.757 4.120 0.000 0.000 0.286 236 V C -1.048 175.164 176.094 0.196 0.000 1.026 236 V CA -0.502 61.901 62.300 0.172 0.000 0.868 236 V CB 1.605 33.487 31.823 0.097 0.000 0.982 236 V HN 0.507 nan 8.190 nan 0.000 0.443 237 V N 7.880 127.924 119.914 0.217 0.000 2.495 237 V HA 0.649 4.769 4.120 0.000 0.000 0.298 237 V C -0.157 176.064 176.094 0.212 0.000 1.031 237 V CA -0.702 61.734 62.300 0.227 0.000 0.871 237 V CB 1.948 33.925 31.823 0.256 0.000 0.988 237 V HN 0.889 nan 8.190 nan 0.000 0.432 238 R N 3.218 123.804 120.500 0.142 0.000 2.502 238 R HA 0.779 5.119 4.340 0.000 0.000 0.300 238 R C -1.357 174.989 176.300 0.076 0.000 0.984 238 R CA -0.559 55.571 56.100 0.049 0.000 0.882 238 R CB 2.320 32.632 30.300 0.019 0.000 1.180 238 R HN 0.653 nan 8.270 nan 0.000 0.444 239 V N -0.785 119.139 119.914 0.016 0.000 2.888 239 V HA 0.663 4.783 4.120 0.000 0.000 0.309 239 V C -1.260 174.835 176.094 0.002 0.000 1.114 239 V CA -1.216 61.147 62.300 0.105 0.000 0.940 239 V CB 1.658 33.582 31.823 0.168 0.000 1.021 239 V HN 0.639 nan 8.190 nan 0.000 0.426 240 W N 1.930 123.255 121.300 0.043 0.000 2.449 240 W HA 0.827 5.488 4.660 0.001 0.000 0.331 240 W C 0.449 176.987 176.519 0.032 0.000 1.119 240 W CA 0.130 57.492 57.345 0.029 0.000 1.240 240 W CB 2.030 31.504 29.460 0.023 0.000 1.251 240 W HN 0.856 nan 8.180 nan 0.000 0.576 241 S N 1.106 116.958 115.700 0.254 0.000 2.638 241 S HA 0.344 4.814 4.470 0.000 0.000 0.274 241 S C -0.777 173.914 174.600 0.153 0.000 1.157 241 S CA -1.205 57.092 58.200 0.161 0.000 0.826 241 S CB 1.171 64.427 63.200 0.093 0.000 1.139 241 S HN 0.352 nan 8.310 nan 0.000 0.474 242 N N 1.237 120.001 118.700 0.108 0.000 2.416 242 N HA 0.105 4.845 4.740 0.000 0.000 0.246 242 N C 1.201 176.755 175.510 0.073 0.000 1.260 242 N CA 0.064 53.168 53.050 0.090 0.000 0.897 242 N CB 0.655 39.181 38.487 0.065 0.000 1.110 242 N HN 0.564 nan 8.380 nan 0.000 0.439 243 S N 1.007 116.749 115.700 0.071 0.000 2.383 243 S HA -0.107 4.363 4.470 0.000 0.000 0.229 243 S C 1.837 176.447 174.600 0.017 0.000 1.030 243 S CA 1.736 59.966 58.200 0.051 0.000 1.002 243 S CB -0.460 62.779 63.200 0.066 0.000 0.829 243 S HN 0.739 nan 8.310 nan 0.000 0.467 244 G N 0.894 109.707 108.800 0.021 0.000 2.422 244 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 244 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 244 G C 1.116 176.016 174.900 0.000 0.000 1.146 244 G CA 1.074 46.179 45.100 0.007 0.000 0.769 244 G HN 0.505 nan 8.290 nan 0.000 0.547 245 D N 0.059 120.468 120.400 0.015 0.000 2.234 245 D HA -0.029 4.611 4.640 0.000 0.000 0.205 245 D C 2.390 178.687 176.300 -0.005 0.000 0.962 245 D CA 0.048 54.060 54.000 0.020 0.000 0.855 245 D CB -0.160 40.665 40.800 0.042 0.000 0.951 245 D HN 0.287 nan 8.370 nan 0.000 0.500 246 L N 0.761 121.966 121.223 -0.029 0.000 2.064 246 L HA -0.341 3.999 4.340 0.000 0.000 0.216 246 L C 2.362 179.155 176.870 -0.128 0.000 1.077 246 L CA 1.693 56.492 54.840 -0.068 0.000 0.766 246 L CB -0.037 41.965 42.059 -0.095 0.000 0.890 246 L HN -0.052 nan 8.230 nan 0.000 0.435 247 Q N -0.058 119.622 119.800 -0.199 0.000 2.049 247 Q HA -0.182 4.158 4.340 0.000 0.000 0.198 247 Q C 1.902 177.699 176.000 -0.338 0.000 0.971 247 Q CA 2.313 57.873 55.803 -0.406 0.000 0.833 247 Q CB -0.238 28.223 28.738 -0.462 0.000 0.896 247 Q HN 0.571 nan 8.270 nan 0.000 0.434 248 N N -1.025 117.637 118.700 -0.064 0.000 2.188 248 N HA -0.097 4.643 4.740 0.000 0.000 0.184 248 N C 1.557 177.166 175.510 0.166 0.000 1.018 248 N CA 1.224 54.368 53.050 0.157 0.000 0.858 248 N CB -0.098 38.487 38.487 0.163 0.000 0.989 248 N HN 0.043 nan 8.380 nan 0.000 0.426 249 V N 0.277 120.252 119.914 0.101 0.000 2.343 249 V HA -0.275 3.845 4.120 0.000 0.000 0.247 249 V C 1.796 178.016 176.094 0.209 0.000 1.051 249 V CA 1.555 63.934 62.300 0.131 0.000 1.036 249 V CB -0.668 31.219 31.823 0.107 0.000 0.654 249 V HN 0.385 nan 8.190 nan 0.000 0.451 250 Y N -0.629 119.702 120.300 0.051 0.000 2.097 250 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 250 Y C 2.390 178.437 175.900 0.245 0.000 1.152 250 Y CA 2.191 60.382 58.100 0.151 0.000 1.136 250 Y CB -0.261 38.080 38.460 -0.199 0.000 0.975 250 Y HN 0.215 nan 8.280 nan 0.000 0.498 251 W N 1.296 122.809 121.300 0.354 0.000 2.358 251 W HA -0.204 4.456 4.660 0.000 0.000 0.303 251 W C 2.239 178.784 176.519 0.044 0.000 1.208 251 W CA 1.517 58.990 57.345 0.213 0.000 1.274 251 W CB -1.054 28.497 29.460 0.153 0.000 1.138 251 W HN 0.279 nan 8.180 nan 0.000 0.515 252 D N -0.257 120.311 120.400 0.280 0.000 2.117 252 D HA -0.131 4.509 4.640 0.000 0.000 0.198 252 D C 2.207 178.510 176.300 0.005 0.000 0.982 252 D CA 1.476 55.548 54.000 0.119 0.000 0.828 252 D CB -0.318 40.547 40.800 0.107 0.000 0.967 252 D HN -0.048 nan 8.370 nan 0.000 0.464 253 V N 1.354 121.241 119.914 -0.045 0.000 2.594 253 V HA -0.195 3.925 4.120 0.000 0.000 0.253 253 V C 2.299 178.152 176.094 -0.402 0.000 1.069 253 V CA 0.844 62.997 62.300 -0.245 0.000 1.082 253 V CB -0.249 31.355 31.823 -0.365 0.000 0.680 253 V HN 0.115 nan 8.190 nan 0.000 0.469 254 L N 0.440 121.472 121.223 -0.318 0.000 2.034 254 L HA -0.047 4.293 4.340 0.000 0.000 0.203 254 L C 2.453 179.207 176.870 -0.194 0.000 1.074 254 L CA 2.273 56.918 54.840 -0.325 0.000 0.748 254 L CB -0.891 41.042 42.059 -0.209 0.000 0.905 254 L HN 0.412 nan 8.230 nan 0.000 0.439 255 E N -0.542 119.608 120.200 -0.083 0.000 2.136 255 E HA -0.378 3.972 4.350 0.000 0.000 0.202 255 E C 2.339 178.893 176.600 -0.076 0.000 1.019 255 E CA 1.915 58.279 56.400 -0.059 0.000 0.819 255 E CB -0.105 29.582 29.700 -0.022 0.000 0.739 255 E HN 0.356 nan 8.360 nan 0.000 0.458 256 R N 0.318 120.759 120.500 -0.099 0.000 2.075 256 R HA -0.096 4.245 4.340 0.000 0.000 0.230 256 R C 2.442 178.670 176.300 -0.120 0.000 1.140 256 R CA 1.920 57.964 56.100 -0.094 0.000 0.928 256 R CB -0.488 29.748 30.300 -0.106 0.000 0.834 256 R HN 0.271 nan 8.270 nan 0.000 0.429 257 I N 0.844 121.269 120.570 -0.241 0.000 2.145 257 I HA -0.389 3.781 4.170 0.000 0.000 0.244 257 I C 2.325 178.307 176.117 -0.225 0.000 1.075 257 I CA 1.828 62.903 61.300 -0.376 0.000 1.332 257 I CB -0.426 37.209 38.000 -0.610 0.000 1.033 257 I HN 0.220 nan 8.210 nan 0.000 0.410 258 K N 1.467 121.806 120.400 -0.101 0.000 2.032 258 K HA -0.184 4.136 4.320 0.000 0.000 0.209 258 K C 2.125 178.830 176.600 0.175 0.000 1.048 258 K CA 1.655 58.019 56.287 0.127 0.000 0.927 258 K CB -0.283 32.194 32.500 -0.037 0.000 0.712 258 K HN 0.168 nan 8.250 nan 0.000 0.441 259 R N 0.255 120.796 120.500 0.068 0.000 2.070 259 R HA -0.070 4.270 4.340 0.000 0.000 0.233 259 R C 2.340 178.691 176.300 0.085 0.000 1.137 259 R CA 1.613 57.752 56.100 0.064 0.000 0.945 259 R CB -0.340 29.975 30.300 0.024 0.000 0.845 259 R HN 0.306 nan 8.270 nan 0.000 0.430 260 E N 0.276 120.531 120.200 0.093 0.000 2.038 260 E HA -0.184 4.166 4.350 0.000 0.000 0.195 260 E C 1.965 178.672 176.600 0.178 0.000 1.000 260 E CA 1.192 57.662 56.400 0.116 0.000 0.803 260 E CB -0.288 29.489 29.700 0.129 0.000 0.750 260 E HN 0.199 nan 8.360 nan 0.000 0.448 261 F N 2.010 121.918 119.950 -0.070 0.000 2.161 261 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 261 F C 2.085 177.764 175.800 -0.202 0.000 1.089 261 F CA 1.202 59.090 58.000 -0.186 0.000 1.282 261 F CB -0.616 38.188 39.000 -0.327 0.000 1.010 261 F HN -0.017 nan 8.300 nan 0.000 0.485 262 D N -0.297 120.156 120.400 0.088 0.000 2.084 262 D HA -0.100 4.540 4.640 0.000 0.000 0.196 262 D C 2.372 178.667 176.300 -0.008 0.000 0.985 262 D CA 1.554 55.567 54.000 0.021 0.000 0.826 262 D CB -0.701 40.143 40.800 0.074 0.000 0.978 262 D HN 0.173 nan 8.370 nan 0.000 0.456 263 A N 0.501 123.327 122.820 0.010 0.000 2.019 263 A HA 0.022 4.342 4.320 0.000 0.000 0.219 263 A C 2.109 179.672 177.584 -0.035 0.000 1.164 263 A CA 1.887 53.920 52.037 -0.008 0.000 0.644 263 A CB -0.426 18.576 19.000 0.003 0.000 0.805 263 A HN 0.228 nan 8.150 nan 0.000 0.449 264 A N -2.201 120.584 122.820 -0.057 0.000 2.218 264 A HA 0.430 4.750 4.320 0.000 0.000 0.209 264 A C 1.732 179.233 177.584 -0.139 0.000 1.168 264 A CA 1.179 53.154 52.037 -0.103 0.000 0.804 264 A CB -0.580 18.338 19.000 -0.137 0.000 0.834 264 A HN 1.816 nan 8.150 nan 0.000 0.482 265 G N -0.917 107.802 108.800 -0.136 0.000 2.141 265 G HA2 -0.179 3.781 3.960 0.000 0.000 0.231 265 G HA3 -0.179 3.781 3.960 0.000 0.000 0.231 265 G C 0.050 174.831 174.900 -0.199 0.000 0.984 265 G CA 0.094 45.111 45.100 -0.139 0.000 0.660 265 G HN 0.409 nan 8.290 nan 0.000 0.525 266 I N 1.581 121.969 120.570 -0.303 0.000 2.395 266 I HA 0.430 4.601 4.170 0.000 0.000 0.289 266 I C 0.582 176.457 176.117 -0.402 0.000 1.023 266 I CA -0.210 60.843 61.300 -0.411 0.000 1.350 266 I CB 1.674 39.214 38.000 -0.767 0.000 1.409 266 I HN 0.131 nan 8.210 nan 0.000 0.507 267 S N 6.459 121.978 115.700 -0.302 0.000 2.429 267 S HA 0.496 4.966 4.470 0.000 0.000 0.302 267 S C -0.470 174.005 174.600 -0.208 0.000 1.115 267 S CA -0.606 57.444 58.200 -0.251 0.000 1.095 267 S CB 0.238 63.365 63.200 -0.122 0.000 0.987 267 S HN 0.300 nan 8.310 nan 0.000 0.474 268 F N 6.575 126.538 119.950 0.022 0.000 2.466 268 F HA 0.292 4.819 4.527 0.000 0.000 0.363 268 F C -1.374 174.378 175.800 -0.081 0.000 1.109 268 F CA -1.577 56.431 58.000 0.013 0.000 1.161 268 F CB 0.444 39.443 39.000 -0.002 0.000 1.117 268 F HN 0.400 nan 8.300 nan 0.000 0.539 269 P HA 0.138 nan 4.420 nan 0.000 0.284 269 P C -0.937 176.409 177.300 0.077 0.000 1.253 269 P CA -0.350 62.783 63.100 0.055 0.000 0.800 269 P CB 0.824 32.599 31.700 0.125 0.000 0.961 270 Y N 1.762 122.133 120.300 0.117 0.000 2.296 270 Y HA 0.222 4.772 4.550 0.001 0.000 0.343 270 Y C -1.407 174.543 175.900 0.084 0.000 1.292 270 Y CA -1.913 56.242 58.100 0.091 0.000 1.490 270 Y CB -1.339 37.164 38.460 0.073 0.000 1.359 270 Y HN 0.308 nan 8.280 nan 0.000 0.599 271 P HA 0.074 nan 4.420 nan 0.000 0.271 271 P C -0.732 176.645 177.300 0.129 0.000 1.216 271 P CA -0.089 63.103 63.100 0.153 0.000 0.771 271 P CB 0.567 32.331 31.700 0.108 0.000 0.864 272 Q N 1.980 121.840 119.800 0.099 0.000 2.195 272 Q HA 0.773 5.113 4.340 0.000 0.000 0.250 272 Q C -0.451 175.576 176.000 0.045 0.000 0.988 272 Q CA -0.594 55.252 55.803 0.071 0.000 0.911 272 Q CB 1.857 30.625 28.738 0.052 0.000 1.258 272 Q HN 0.417 nan 8.270 nan 0.000 0.475 273 M N 1.110 120.728 119.600 0.031 0.000 2.362 273 M HA 0.206 4.686 4.480 0.000 0.000 0.242 273 M C -2.249 174.058 176.300 0.012 0.000 0.995 273 M CA -0.220 55.094 55.300 0.024 0.000 0.904 273 M CB 1.597 34.220 32.600 0.038 0.000 2.202 273 M HN 0.268 nan 8.290 nan 0.000 0.464 274 D N 3.789 124.187 120.400 -0.004 0.000 2.280 274 D HA 0.491 5.131 4.640 0.000 0.000 0.243 274 D C -0.715 175.585 176.300 0.001 0.000 1.129 274 D CA 0.106 54.095 54.000 -0.019 0.000 0.848 274 D CB 1.650 42.429 40.800 -0.035 0.000 1.107 274 D HN 0.427 nan 8.370 nan 0.000 0.471 275 V N 3.696 123.612 119.914 0.003 0.000 2.483 275 V HA 0.311 4.431 4.120 0.000 0.000 0.295 275 V C 0.193 176.296 176.094 0.016 0.000 1.035 275 V CA -0.843 61.497 62.300 0.067 0.000 0.896 275 V CB 1.536 33.473 31.823 0.190 0.000 0.986 275 V HN 0.410 nan 8.190 nan 0.000 0.447 276 N N 4.870 123.627 118.700 0.095 0.000 2.706 276 N HA 0.391 5.131 4.740 0.000 0.000 0.240 276 N C -0.543 175.100 175.510 0.223 0.000 1.039 276 N CA -0.211 52.879 53.050 0.065 0.000 0.888 276 N CB 1.109 39.616 38.487 0.033 0.000 1.128 276 N HN 0.535 nan 8.380 nan 0.000 0.512 277 F N 1.272 121.222 119.950 -0.000 0.000 2.595 277 F HA 0.032 4.559 4.527 0.000 0.000 0.359 277 F C 1.020 176.820 175.800 -0.000 0.000 1.147 277 F CA -0.058 57.942 58.000 0.000 0.000 1.341 277 F CB 0.761 39.762 39.000 0.001 0.000 1.104 277 F HN 0.063 nan 8.300 nan 0.000 0.603 278 K N 3.149 123.645 120.400 0.160 0.000 2.716 278 K HA 0.187 4.507 4.320 0.000 0.000 0.249 278 K C -0.816 175.795 176.600 0.019 0.000 1.004 278 K CA -0.828 55.506 56.287 0.078 0.000 0.968 278 K CB 1.367 33.899 32.500 0.054 0.000 1.214 278 K HN 0.438 nan 8.250 nan 0.000 0.476 279 R N 1.351 121.864 120.500 0.021 0.000 2.638 279 R HA 0.091 4.431 4.340 0.000 0.000 0.268 279 R C 0.076 176.375 176.300 -0.001 0.000 1.006 279 R CA 0.061 56.158 56.100 -0.004 0.000 1.088 279 R CB 0.681 30.986 30.300 0.009 0.000 0.950 279 R HN 0.285 nan 8.270 nan 0.000 0.419 280 V N 0.736 120.643 119.914 -0.011 0.000 3.181 280 V HA 0.842 4.962 4.120 0.000 0.000 0.314 280 V C -0.246 175.844 176.094 -0.007 0.000 1.173 280 V CA 0.144 62.440 62.300 -0.007 0.000 1.052 280 V CB 1.987 33.804 31.823 -0.009 0.000 1.123 280 V HN 0.970 nan 8.190 nan 0.000 0.454 281 K N 0.000 120.397 120.400 -0.005 0.000 2.780 281 K HA 0.000 4.320 4.320 0.000 0.000 0.191 281 K CA 0.000 nan 56.287 nan 0.000 0.838 281 K CB 0.000 nan 32.500 nan 0.000 1.064 281 K HN 0.000 nan 8.250 nan 0.000 0.543