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 3i4y_1_A DATA FIRST_RESID 25 DATA SEQUENCE ATADTSPERL AAIAKDALGA LNDVILKHGV TYPEYRVFKQ WLIDVGEGGE DATA SEQUENCE WPLFLDVFIE HSVEEVLARS RKGTMGSIEG PYYIENSPEL PSKCTLPMRE DATA SEQUENCE EDEKITPLVF SGQVTDLDGN GLAGAKVELW HADNDGYYSQ FAPHLPEWNL DATA SEQUENCE RGTIIADEEG RYEITTIQPA PYQIPTDGPT GQFIEAQNGH PWRPAHLHLI DATA SEQUENCE VSAPGKESVT TQLYFKGGEW IDSDVASATK PELILDPKTG DDGKNYVTYN DATA SEQUENCE FVLDPA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.576 177.584 -0.014 0.000 1.274 25 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 25 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 26 T N -0.758 113.789 114.554 -0.011 0.000 2.896 26 T HA 1.016 5.310 4.350 -0.093 0.000 0.297 26 T C -0.265 174.428 174.700 -0.011 0.000 1.108 26 T CA -0.125 61.967 62.100 -0.012 0.000 1.004 26 T CB 1.794 70.656 68.868 -0.010 0.000 1.159 26 T HN 2.420 nan 8.240 nan 0.000 0.499 27 A N 0.559 123.372 122.820 -0.011 0.000 2.556 27 A HA 0.703 4.967 4.320 -0.093 0.000 0.294 27 A C 0.058 177.637 177.584 -0.008 0.000 1.091 27 A CA -0.699 51.332 52.037 -0.009 0.000 0.704 27 A CB 1.521 20.515 19.000 -0.011 0.000 1.300 27 A HN 0.825 nan 8.150 nan 0.000 0.406 28 D N 0.417 120.814 120.400 -0.006 0.000 2.347 28 D HA 0.069 4.653 4.640 -0.093 0.000 0.215 28 D C 0.456 176.753 176.300 -0.005 0.000 0.976 28 D CA 1.132 55.129 54.000 -0.005 0.000 0.884 28 D CB -0.127 40.672 40.800 -0.003 0.000 0.915 28 D HN 0.608 nan 8.370 nan 0.000 0.526 29 T N 0.739 115.289 114.554 -0.006 0.000 2.723 29 T HA -0.032 4.262 4.350 -0.093 0.000 0.260 29 T C 0.591 175.288 174.700 -0.006 0.000 1.019 29 T CA 0.104 62.200 62.100 -0.006 0.000 1.155 29 T CB 0.270 69.133 68.868 -0.008 0.000 1.024 29 T HN 0.145 nan 8.240 nan 0.000 0.491 30 S N 3.519 119.217 115.700 -0.004 0.000 2.603 30 S HA 0.266 4.680 4.470 -0.093 0.000 0.268 30 S C -1.649 172.948 174.600 -0.004 0.000 1.317 30 S CA -1.488 56.709 58.200 -0.004 0.000 1.012 30 S CB 0.947 64.146 63.200 -0.002 0.000 0.926 30 S HN 0.345 nan 8.310 nan 0.000 0.539 31 P HA -0.090 nan 4.420 nan 0.000 0.217 31 P C 0.893 178.191 177.300 -0.003 0.000 1.148 31 P CA 1.257 64.354 63.100 -0.004 0.000 0.828 31 P CB 0.016 31.714 31.700 -0.004 0.000 0.783 32 E N -1.048 119.151 120.200 -0.002 0.000 2.107 32 E HA -0.106 4.188 4.350 -0.093 0.000 0.191 32 E C 2.147 178.747 176.600 -0.000 0.000 0.982 32 E CA 0.757 57.157 56.400 -0.001 0.000 0.809 32 E CB -0.564 29.137 29.700 0.000 0.000 0.756 32 E HN 0.167 nan 8.360 nan 0.000 0.459 33 R N 0.391 120.891 120.500 -0.001 0.000 2.066 33 R HA -0.110 4.175 4.340 -0.093 0.000 0.232 33 R C 2.177 178.476 176.300 -0.001 0.000 1.131 33 R CA 1.024 57.124 56.100 -0.001 0.000 0.955 33 R CB -0.351 29.948 30.300 -0.001 0.000 0.851 33 R HN 0.220 nan 8.270 nan 0.000 0.432 34 L N 1.006 122.227 121.223 -0.003 0.000 2.012 34 L HA -0.087 4.197 4.340 -0.093 0.000 0.210 34 L C 2.325 179.193 176.870 -0.003 0.000 1.073 34 L CA 2.246 57.083 54.840 -0.005 0.000 0.748 34 L CB -0.858 41.196 42.059 -0.008 0.000 0.891 34 L HN 0.288 nan 8.230 nan 0.000 0.431 35 A N -0.382 122.437 122.820 -0.002 0.000 1.892 35 A HA -0.216 4.048 4.320 -0.093 0.000 0.218 35 A C 2.456 180.042 177.584 0.002 0.000 1.188 35 A CA 2.371 54.408 52.037 0.000 0.000 0.631 35 A CB -1.307 17.693 19.000 0.000 0.000 0.822 35 A HN 0.635 nan 8.150 nan 0.000 0.447 36 A N -0.459 122.363 122.820 0.003 0.000 1.898 36 A HA -0.002 4.262 4.320 -0.093 0.000 0.216 36 A C 2.138 179.725 177.584 0.006 0.000 1.181 36 A CA 1.408 53.447 52.037 0.004 0.000 0.620 36 A CB -0.547 18.455 19.000 0.004 0.000 0.819 36 A HN 0.496 nan 8.150 nan 0.000 0.442 37 I N -0.202 120.371 120.570 0.004 0.000 2.179 37 I HA -0.275 3.839 4.170 -0.093 0.000 0.242 37 I C 3.016 179.138 176.117 0.008 0.000 1.088 37 I CA 1.037 62.340 61.300 0.005 0.000 1.357 37 I CB -0.396 37.605 38.000 0.002 0.000 1.051 37 I HN 0.354 nan 8.210 nan 0.000 0.409 38 A N 0.789 123.612 122.820 0.005 0.000 1.873 38 A HA -0.313 3.951 4.320 -0.093 0.000 0.218 38 A C 2.399 179.991 177.584 0.013 0.000 1.193 38 A CA 2.252 54.294 52.037 0.007 0.000 0.629 38 A CB -0.720 18.282 19.000 0.003 0.000 0.826 38 A HN 0.357 nan 8.150 nan 0.000 0.447 39 K N -0.822 119.585 120.400 0.011 0.000 2.044 39 K HA -0.253 4.012 4.320 -0.093 0.000 0.210 39 K C 1.542 178.151 176.600 0.015 0.000 1.049 39 K CA 1.989 58.283 56.287 0.012 0.000 0.927 39 K CB -0.292 32.214 32.500 0.009 0.000 0.713 39 K HN 0.426 nan 8.250 nan 0.000 0.443 40 D N 0.065 120.474 120.400 0.015 0.000 2.084 40 D HA -0.128 4.456 4.640 -0.093 0.000 0.194 40 D C 1.802 178.116 176.300 0.023 0.000 0.990 40 D CA 1.505 55.515 54.000 0.018 0.000 0.826 40 D CB -0.355 40.455 40.800 0.016 0.000 0.971 40 D HN 0.350 nan 8.370 nan 0.000 0.453 41 A N 0.648 123.484 122.820 0.025 0.000 1.865 41 A HA -0.154 4.111 4.320 -0.093 0.000 0.217 41 A C 2.430 180.038 177.584 0.041 0.000 1.191 41 A CA 1.193 53.250 52.037 0.034 0.000 0.623 41 A CB -0.941 18.078 19.000 0.033 0.000 0.826 41 A HN 0.227 nan 8.150 nan 0.000 0.444 42 L N -0.791 120.454 121.223 0.037 0.000 2.083 42 L HA -0.109 4.175 4.340 -0.093 0.000 0.209 42 L C 2.850 179.743 176.870 0.038 0.000 1.083 42 L CA 1.007 55.873 54.840 0.044 0.000 0.752 42 L CB -0.832 41.249 42.059 0.037 0.000 0.899 42 L HN 0.517 nan 8.230 nan 0.000 0.433 43 G N -0.330 108.487 108.800 0.028 0.000 2.421 43 G HA2 -0.272 3.632 3.960 -0.093 0.000 0.216 43 G HA3 -0.272 3.632 3.960 -0.093 0.000 0.216 43 G C 1.794 176.709 174.900 0.024 0.000 1.171 43 G CA 0.862 45.976 45.100 0.022 0.000 0.775 43 G HN 0.456 nan 8.290 nan 0.000 0.543 44 A N 0.544 123.381 122.820 0.028 0.000 1.884 44 A HA -0.083 4.181 4.320 -0.093 0.000 0.219 44 A C 2.376 179.980 177.584 0.033 0.000 1.197 44 A CA 1.875 53.931 52.037 0.032 0.000 0.637 44 A CB -0.557 18.465 19.000 0.036 0.000 0.827 44 A HN 0.304 nan 8.150 nan 0.000 0.450 45 L N -0.118 121.130 121.223 0.040 0.000 2.093 45 L HA -0.119 4.166 4.340 -0.093 0.000 0.208 45 L C 2.043 178.930 176.870 0.028 0.000 1.085 45 L CA 2.010 56.872 54.840 0.037 0.000 0.755 45 L CB -1.823 40.278 42.059 0.071 0.000 0.904 45 L HN 0.494 nan 8.230 nan 0.000 0.435 46 N N -0.486 118.233 118.700 0.031 0.000 2.166 46 N HA -0.188 4.496 4.740 -0.093 0.000 0.186 46 N C 1.324 176.839 175.510 0.009 0.000 1.019 46 N CA 1.218 54.278 53.050 0.017 0.000 0.856 46 N CB -0.014 38.481 38.487 0.015 0.000 0.993 46 N HN 0.301 nan 8.380 nan 0.000 0.426 47 D N 0.079 120.488 120.400 0.015 0.000 2.144 47 D HA -0.092 4.492 4.640 -0.093 0.000 0.199 47 D C 1.967 178.282 176.300 0.026 0.000 0.984 47 D CA 0.645 54.654 54.000 0.014 0.000 0.834 47 D CB -0.324 40.486 40.800 0.016 0.000 0.955 47 D HN 0.053 nan 8.370 nan 0.000 0.465 48 V N 1.091 121.030 119.914 0.042 0.000 2.343 48 V HA -0.203 3.861 4.120 -0.093 0.000 0.247 48 V C 2.525 178.680 176.094 0.102 0.000 1.051 48 V CA 1.006 63.361 62.300 0.093 0.000 1.036 48 V CB -0.313 31.538 31.823 0.048 0.000 0.654 48 V HN 0.194 nan 8.190 nan 0.000 0.451 49 I N -0.397 120.188 120.570 0.025 0.000 2.208 49 I HA -0.287 3.827 4.170 -0.093 0.000 0.245 49 I C 2.298 178.421 176.117 0.008 0.000 1.097 49 I CA 1.707 63.008 61.300 0.002 0.000 1.363 49 I CB -0.275 37.706 38.000 -0.033 0.000 1.051 49 I HN 0.273 nan 8.210 nan 0.000 0.413 50 L N 0.362 121.584 121.223 -0.001 0.000 2.056 50 L HA -0.207 4.077 4.340 -0.093 0.000 0.207 50 L C 2.607 179.464 176.870 -0.023 0.000 1.078 50 L CA 1.260 56.092 54.840 -0.014 0.000 0.749 50 L CB -0.622 41.427 42.059 -0.016 0.000 0.901 50 L HN 0.213 nan 8.230 nan 0.000 0.433 51 K N 0.126 120.509 120.400 -0.028 0.000 2.009 51 K HA -0.232 4.033 4.320 -0.093 0.000 0.210 51 K C 1.862 178.349 176.600 -0.188 0.000 1.049 51 K CA 1.940 58.153 56.287 -0.122 0.000 0.929 51 K CB -0.136 32.267 32.500 -0.162 0.000 0.714 51 K HN 0.343 nan 8.250 nan 0.000 0.440 52 H N -1.332 117.718 119.070 -0.034 0.000 2.539 52 H HA 0.213 4.713 4.556 -0.093 0.000 0.267 52 H C 0.550 175.858 175.328 -0.033 0.000 0.982 52 H CA 0.665 56.692 56.048 -0.035 0.000 1.146 52 H CB 0.730 30.464 29.762 -0.047 0.000 1.382 52 H HN 0.579 nan 8.280 nan 0.000 0.577 53 G N 1.140 109.966 108.800 0.044 0.000 2.338 53 G HA2 -0.287 3.617 3.960 -0.093 0.000 0.296 53 G HA3 -0.287 3.617 3.960 -0.093 0.000 0.296 53 G C -0.014 174.899 174.900 0.021 0.000 1.040 53 G CA 0.254 45.365 45.100 0.018 0.000 1.004 53 G HN 0.263 nan 8.290 nan 0.000 0.509 54 V N 1.387 121.308 119.914 0.012 0.000 2.557 54 V HA 0.336 4.400 4.120 -0.093 0.000 0.301 54 V C 1.563 177.639 176.094 -0.030 0.000 1.026 54 V CA 0.868 63.162 62.300 -0.010 0.000 1.137 54 V CB 0.472 32.275 31.823 -0.034 0.000 0.917 54 V HN 0.910 nan 8.190 nan 0.000 0.484 55 T N 2.283 116.841 114.554 0.006 0.000 2.881 55 T HA 0.317 4.611 4.350 -0.093 0.000 0.278 55 T C 0.826 175.557 174.700 0.051 0.000 0.982 55 T CA -0.237 61.885 62.100 0.037 0.000 0.989 55 T CB 0.670 69.584 68.868 0.077 0.000 1.058 55 T HN 0.420 nan 8.240 nan 0.000 0.529 56 Y N 1.504 121.852 120.300 0.081 0.000 2.181 56 Y HA 0.066 4.560 4.550 -0.093 0.000 0.288 56 Y C -0.555 175.447 175.900 0.170 0.000 1.146 56 Y CA 1.472 59.652 58.100 0.133 0.000 1.164 56 Y CB -1.446 37.065 38.460 0.086 0.000 0.982 56 Y HN 0.563 nan 8.280 nan 0.000 0.515 57 P HA -0.180 nan 4.420 nan 0.000 0.216 57 P C 0.933 178.326 177.300 0.155 0.000 1.150 57 P CA 1.916 65.125 63.100 0.180 0.000 0.837 57 P CB 0.017 31.791 31.700 0.122 0.000 0.786 58 E N -1.973 118.309 120.200 0.137 0.000 2.106 58 E HA -0.209 4.085 4.350 -0.093 0.000 0.192 58 E C 1.944 178.654 176.600 0.183 0.000 0.984 58 E CA 0.739 57.205 56.400 0.110 0.000 0.806 58 E CB -0.583 29.152 29.700 0.059 0.000 0.750 58 E HN 0.268 nan 8.360 nan 0.000 0.458 59 Y N 1.776 122.113 120.300 0.062 0.000 2.181 59 Y HA -0.195 4.299 4.550 -0.093 0.000 0.288 59 Y C 2.027 178.022 175.900 0.159 0.000 1.146 59 Y CA 1.602 59.768 58.100 0.110 0.000 1.164 59 Y CB 0.017 38.454 38.460 -0.038 0.000 0.982 59 Y HN -0.156 nan 8.280 nan 0.000 0.515 60 R N -0.813 119.759 120.500 0.120 0.000 2.081 60 R HA -0.128 4.156 4.340 -0.093 0.000 0.235 60 R C 2.211 178.513 176.300 0.003 0.000 1.131 60 R CA 1.659 57.767 56.100 0.013 0.000 0.960 60 R CB -0.722 29.650 30.300 0.120 0.000 0.856 60 R HN 0.246 nan 8.270 nan 0.000 0.436 61 V N 0.940 120.897 119.914 0.071 0.000 2.343 61 V HA -0.270 3.794 4.120 -0.093 0.000 0.247 61 V C 1.955 178.136 176.094 0.145 0.000 1.051 61 V CA 1.871 64.224 62.300 0.090 0.000 1.036 61 V CB -0.582 31.291 31.823 0.083 0.000 0.654 61 V HN 0.290 nan 8.190 nan 0.000 0.451 62 F N 0.971 120.896 119.950 -0.042 0.000 2.126 62 F HA -0.268 4.203 4.527 -0.093 0.000 0.299 62 F C 2.558 178.358 175.800 0.000 0.000 1.096 62 F CA 2.237 60.220 58.000 -0.027 0.000 1.255 62 F CB -0.012 38.955 39.000 -0.054 0.000 0.997 62 F HN 0.034 nan 8.300 nan 0.000 0.479 63 K N 0.344 120.575 120.400 -0.281 0.000 2.025 63 K HA -0.259 4.005 4.320 -0.093 0.000 0.207 63 K C 2.237 178.715 176.600 -0.202 0.000 1.049 63 K CA 1.594 57.640 56.287 -0.401 0.000 0.933 63 K CB -0.352 31.876 32.500 -0.453 0.000 0.714 63 K HN 0.412 nan 8.250 nan 0.000 0.438 64 Q N -0.432 119.317 119.800 -0.086 0.000 2.061 64 Q HA -0.229 4.055 4.340 -0.093 0.000 0.204 64 Q C 1.851 177.842 176.000 -0.015 0.000 0.984 64 Q CA 2.126 57.908 55.803 -0.034 0.000 0.846 64 Q CB -0.306 28.443 28.738 0.018 0.000 0.902 64 Q HN 0.534 nan 8.270 nan 0.000 0.421 65 W N 0.684 121.898 121.300 -0.144 0.000 2.358 65 W HA -0.157 4.446 4.660 -0.095 0.000 0.303 65 W C 1.581 177.949 176.519 -0.251 0.000 1.208 65 W CA 1.408 58.660 57.345 -0.156 0.000 1.274 65 W CB -0.292 29.117 29.460 -0.085 0.000 1.138 65 W HN 0.158 nan 8.180 nan 0.000 0.515 66 L N 0.212 121.310 121.223 -0.210 0.000 2.012 66 L HA -0.272 4.013 4.340 -0.093 0.000 0.210 66 L C 2.455 179.119 176.870 -0.342 0.000 1.073 66 L CA 1.692 56.295 54.840 -0.395 0.000 0.748 66 L CB -0.900 40.992 42.059 -0.278 0.000 0.891 66 L HN 0.021 nan 8.230 nan 0.000 0.431 67 I N -0.254 120.173 120.570 -0.238 0.000 2.163 67 I HA -0.318 3.796 4.170 -0.093 0.000 0.243 67 I C 2.137 178.114 176.117 -0.233 0.000 1.085 67 I CA 1.320 62.515 61.300 -0.175 0.000 1.347 67 I CB -0.455 37.472 38.000 -0.122 0.000 1.044 67 I HN 0.284 nan 8.210 nan 0.000 0.408 68 D N 0.515 120.743 120.400 -0.286 0.000 2.149 68 D HA -0.144 4.440 4.640 -0.093 0.000 0.198 68 D C 2.377 178.394 176.300 -0.471 0.000 0.990 68 D CA 1.126 54.940 54.000 -0.311 0.000 0.839 68 D CB -0.468 40.177 40.800 -0.259 0.000 0.948 68 D HN 0.160 nan 8.370 nan 0.000 0.460 69 V N 1.213 120.637 119.914 -0.816 0.000 2.252 69 V HA -0.233 3.831 4.120 -0.093 0.000 0.249 69 V C 2.606 178.214 176.094 -0.810 0.000 1.056 69 V CA 2.246 63.888 62.300 -1.097 0.000 1.022 69 V CB -1.147 29.518 31.823 -1.930 0.000 0.641 69 V HN 0.272 nan 8.190 nan 0.000 0.445 70 G N -0.866 107.619 108.800 -0.525 0.000 2.421 70 G HA2 -0.244 3.661 3.960 -0.093 0.000 0.216 70 G HA3 -0.244 3.661 3.960 -0.093 0.000 0.216 70 G C 1.465 176.304 174.900 -0.102 0.000 1.171 70 G CA 0.899 45.934 45.100 -0.109 0.000 0.775 70 G HN 0.583 nan 8.290 nan 0.000 0.543 71 E N 0.006 120.125 120.200 -0.136 0.000 2.153 71 E HA -0.037 4.258 4.350 -0.093 0.000 0.194 71 E C 2.482 179.024 176.600 -0.096 0.000 0.988 71 E CA 0.589 56.932 56.400 -0.095 0.000 0.811 71 E CB -0.144 29.501 29.700 -0.092 0.000 0.746 71 E HN 0.411 nan 8.360 nan 0.000 0.466 72 G N -0.145 108.566 108.800 -0.147 0.000 3.141 72 G HA2 0.180 4.085 3.960 -0.093 0.000 0.218 72 G HA3 0.180 4.085 3.960 -0.093 0.000 0.218 72 G C 0.925 175.773 174.900 -0.088 0.000 1.170 72 G CA 0.108 45.141 45.100 -0.112 0.000 0.769 72 G HN 0.332 nan 8.290 nan 0.000 0.546 73 G N 0.331 109.079 108.800 -0.088 0.000 2.273 73 G HA2 -0.259 3.645 3.960 -0.093 0.000 0.280 73 G HA3 -0.259 3.645 3.960 -0.093 0.000 0.280 73 G C 0.477 175.355 174.900 -0.038 0.000 1.047 73 G CA 0.499 45.583 45.100 -0.028 0.000 0.869 73 G HN 0.545 nan 8.290 nan 0.000 0.502 74 E N -1.641 118.456 120.200 -0.172 0.000 2.501 74 E HA 0.191 4.485 4.350 -0.093 0.000 0.200 74 E C 1.598 178.098 176.600 -0.166 0.000 1.016 74 E CA -0.658 55.651 56.400 -0.152 0.000 0.921 74 E CB 0.091 29.681 29.700 -0.184 0.000 1.034 74 E HN 0.770 nan 8.360 nan 0.000 0.468 75 W N 1.253 122.542 121.300 -0.019 0.000 2.338 75 W HA -0.109 4.496 4.660 -0.093 0.000 0.304 75 W C -0.811 175.742 176.519 0.057 0.000 1.212 75 W CA 0.812 58.163 57.345 0.012 0.000 1.264 75 W CB -1.019 28.422 29.460 -0.032 0.000 1.142 75 W HN 0.215 nan 8.180 nan 0.000 0.512 76 P HA -0.219 nan 4.420 nan 0.000 0.215 76 P C 1.694 179.011 177.300 0.029 0.000 1.157 76 P CA 1.326 64.485 63.100 0.099 0.000 0.868 76 P CB -0.314 31.402 31.700 0.028 0.000 0.788 77 L N -1.133 120.095 121.223 0.008 0.000 1.970 77 L HA -0.166 4.119 4.340 -0.093 0.000 0.212 77 L C 2.277 179.187 176.870 0.067 0.000 1.071 77 L CA 1.903 56.731 54.840 -0.019 0.000 0.751 77 L CB -1.641 40.438 42.059 0.034 0.000 0.889 77 L HN -0.127 nan 8.230 nan 0.000 0.432 78 F N -0.601 119.386 119.950 0.062 0.000 2.102 78 F HA -0.208 4.263 4.527 -0.092 0.000 0.298 78 F C 2.136 178.110 175.800 0.290 0.000 1.105 78 F CA 1.770 59.899 58.000 0.215 0.000 1.239 78 F CB -0.198 38.850 39.000 0.081 0.000 0.991 78 F HN 0.061 nan 8.300 nan 0.000 0.474 79 L N -0.253 121.203 121.223 0.388 0.000 2.056 79 L HA -0.200 4.084 4.340 -0.093 0.000 0.207 79 L C 2.020 178.921 176.870 0.052 0.000 1.078 79 L CA 1.418 56.414 54.840 0.261 0.000 0.749 79 L CB -0.849 41.385 42.059 0.291 0.000 0.901 79 L HN 0.088 nan 8.230 nan 0.000 0.433 80 D N -0.371 120.026 120.400 -0.005 0.000 2.144 80 D HA -0.121 4.463 4.640 -0.093 0.000 0.200 80 D C 2.322 178.538 176.300 -0.140 0.000 0.978 80 D CA 0.872 54.829 54.000 -0.071 0.000 0.833 80 D CB -0.097 40.633 40.800 -0.117 0.000 0.961 80 D HN 0.072 nan 8.370 nan 0.000 0.470 81 V N 0.089 119.843 119.914 -0.267 0.000 2.307 81 V HA -0.189 3.875 4.120 -0.093 0.000 0.245 81 V C 1.730 177.474 176.094 -0.583 0.000 1.045 81 V CA 1.387 63.362 62.300 -0.541 0.000 1.024 81 V CB -0.376 30.933 31.823 -0.858 0.000 0.651 81 V HN 0.092 nan 8.190 nan 0.000 0.449 82 F N -1.773 118.065 119.950 -0.186 0.000 2.731 82 F HA 0.313 4.786 4.527 -0.091 0.000 0.298 82 F C 1.702 177.495 175.800 -0.011 0.000 1.106 82 F CA 0.288 58.209 58.000 -0.132 0.000 1.329 82 F CB 0.239 38.977 39.000 -0.438 0.000 1.100 82 F HN 0.034 nan 8.300 nan 0.000 0.592 83 I N -1.243 119.369 120.570 0.069 0.000 4.033 83 I HA 0.011 4.125 4.170 -0.093 0.000 0.296 83 I C 2.089 178.121 176.117 -0.141 0.000 1.210 83 I CA 0.485 61.766 61.300 -0.032 0.000 1.341 83 I CB -0.785 37.253 38.000 0.064 0.000 1.369 83 I HN 0.049 nan 8.210 nan 0.000 0.453 84 E N 1.706 121.880 120.200 -0.044 0.000 2.160 84 E HA -0.287 4.007 4.350 -0.093 0.000 0.195 84 E C 2.123 178.705 176.600 -0.029 0.000 0.991 84 E CA 1.891 58.272 56.400 -0.031 0.000 0.810 84 E CB -0.167 29.530 29.700 -0.005 0.000 0.742 84 E HN 0.717 nan 8.360 nan 0.000 0.466 85 H N -1.336 117.730 119.070 -0.007 0.000 2.426 85 H HA -0.002 4.499 4.556 -0.092 0.000 0.298 85 H C 2.032 177.369 175.328 0.015 0.000 1.107 85 H CA 1.680 57.728 56.048 -0.000 0.000 1.298 85 H CB -0.348 29.409 29.762 -0.009 0.000 1.377 85 H HN -0.062 nan 8.280 nan 0.000 0.519 86 S N -0.139 115.340 115.700 -0.369 0.000 2.395 86 S HA -0.033 4.382 4.470 -0.093 0.000 0.225 86 S C 2.234 176.787 174.600 -0.078 0.000 1.027 86 S CA 0.709 58.787 58.200 -0.202 0.000 0.965 86 S CB -0.086 62.963 63.200 -0.251 0.000 0.812 86 S HN 0.310 nan 8.310 nan 0.000 0.482 87 V N 2.112 121.982 119.914 -0.073 0.000 2.343 87 V HA -0.129 3.936 4.120 -0.093 0.000 0.247 87 V C 2.622 178.714 176.094 -0.003 0.000 1.051 87 V CA 1.640 63.923 62.300 -0.028 0.000 1.036 87 V CB -0.544 31.265 31.823 -0.023 0.000 0.654 87 V HN 0.430 nan 8.190 nan 0.000 0.451 88 E N 0.459 120.665 120.200 0.010 0.000 2.110 88 E HA -0.265 4.029 4.350 -0.093 0.000 0.193 88 E C 2.233 178.855 176.600 0.036 0.000 0.988 88 E CA 1.726 58.144 56.400 0.030 0.000 0.804 88 E CB 0.014 29.743 29.700 0.048 0.000 0.745 88 E HN 0.777 nan 8.360 nan 0.000 0.458 89 E N -0.100 120.124 120.200 0.040 0.000 2.051 89 E HA -0.141 4.153 4.350 -0.093 0.000 0.192 89 E C 2.211 178.829 176.600 0.031 0.000 0.991 89 E CA 1.445 57.873 56.400 0.046 0.000 0.799 89 E CB 0.090 29.825 29.700 0.058 0.000 0.748 89 E HN 0.070 nan 8.360 nan 0.000 0.449 90 V N 1.363 121.288 119.914 0.019 0.000 2.231 90 V HA -0.296 3.768 4.120 -0.093 0.000 0.248 90 V C 2.530 178.634 176.094 0.018 0.000 1.054 90 V CA 1.916 64.225 62.300 0.015 0.000 1.015 90 V CB -0.698 31.128 31.823 0.006 0.000 0.638 90 V HN 0.394 nan 8.190 nan 0.000 0.444 91 L N 0.946 122.179 121.223 0.018 0.000 2.042 91 L HA -0.138 4.146 4.340 -0.093 0.000 0.210 91 L C 2.459 179.345 176.870 0.026 0.000 1.076 91 L CA 2.370 57.222 54.840 0.020 0.000 0.749 91 L CB -1.036 41.034 42.059 0.018 0.000 0.893 91 L HN 0.246 nan 8.230 nan 0.000 0.432 92 A N -0.218 122.621 122.820 0.032 0.000 1.997 92 A HA -0.305 3.959 4.320 -0.093 0.000 0.221 92 A C 2.361 179.965 177.584 0.034 0.000 1.172 92 A CA 2.172 54.232 52.037 0.038 0.000 0.645 92 A CB -0.647 18.379 19.000 0.044 0.000 0.813 92 A HN 0.589 nan 8.150 nan 0.000 0.454 93 R N 0.243 120.760 120.500 0.029 0.000 2.105 93 R HA -0.101 4.183 4.340 -0.093 0.000 0.239 93 R C 2.080 178.395 176.300 0.023 0.000 1.135 93 R CA 1.610 57.725 56.100 0.025 0.000 0.967 93 R CB -0.396 29.917 30.300 0.021 0.000 0.861 93 R HN 0.683 nan 8.270 nan 0.000 0.442 94 S N 0.144 115.858 115.700 0.023 0.000 2.671 94 S HA 0.152 4.566 4.470 -0.093 0.000 0.220 94 S C 0.320 174.935 174.600 0.025 0.000 0.951 94 S CA -0.388 57.824 58.200 0.021 0.000 0.932 94 S CB 0.121 63.332 63.200 0.019 0.000 0.777 94 S HN 0.110 nan 8.310 nan 0.000 0.508 95 R N 0.703 121.221 120.500 0.030 0.000 2.599 95 R HA 0.472 4.756 4.340 -0.093 0.000 0.295 95 R C -0.206 176.116 176.300 0.037 0.000 0.963 95 R CA -0.611 55.510 56.100 0.036 0.000 0.883 95 R CB 1.488 31.814 30.300 0.043 0.000 1.171 95 R HN 0.202 nan 8.270 nan 0.000 0.450 96 K N 0.498 120.920 120.400 0.038 0.000 2.380 96 K HA 0.164 4.428 4.320 -0.093 0.000 0.198 96 K C 1.106 177.731 176.600 0.042 0.000 1.070 96 K CA -0.060 56.248 56.287 0.035 0.000 1.040 96 K CB 1.030 33.546 32.500 0.028 0.000 0.903 96 K HN 0.637 nan 8.250 nan 0.000 0.549 97 G N 1.490 110.323 108.800 0.055 0.000 2.489 97 G HA2 0.013 3.917 3.960 -0.093 0.000 0.271 97 G HA3 0.013 3.917 3.960 -0.093 0.000 0.271 97 G C -0.192 174.762 174.900 0.091 0.000 1.427 97 G CA -0.264 44.879 45.100 0.072 0.000 1.057 97 G HN 0.138 nan 8.290 nan 0.000 0.532 98 T N -0.281 114.354 114.554 0.135 0.000 2.932 98 T HA 0.253 4.547 4.350 -0.093 0.000 0.312 98 T C 0.881 175.681 174.700 0.167 0.000 1.071 98 T CA -0.531 61.670 62.100 0.169 0.000 1.128 98 T CB 0.135 69.168 68.868 0.274 0.000 0.984 98 T HN 0.210 nan 8.240 nan 0.000 0.549 99 M N 3.506 123.200 119.600 0.157 0.000 2.251 99 M HA 0.255 4.679 4.480 -0.093 0.000 0.343 99 M C 1.170 177.553 176.300 0.139 0.000 1.245 99 M CA -0.073 55.304 55.300 0.129 0.000 1.061 99 M CB -0.467 32.203 32.600 0.118 0.000 1.723 99 M HN 0.929 nan 8.290 nan 0.000 0.449 100 G N 1.341 110.203 108.800 0.103 0.000 2.557 100 G HA2 0.567 4.472 3.960 -0.093 0.000 0.292 100 G HA3 0.567 4.472 3.960 -0.093 0.000 0.292 100 G C -0.598 174.346 174.900 0.074 0.000 1.237 100 G CA -0.326 44.825 45.100 0.085 0.000 0.978 100 G HN 0.707 nan 8.290 nan 0.000 0.498 101 S N -1.917 113.816 115.700 0.055 0.000 2.727 101 S HA 0.515 4.929 4.470 -0.093 0.000 0.278 101 S C -0.327 174.301 174.600 0.046 0.000 1.186 101 S CA -0.641 57.593 58.200 0.057 0.000 0.836 101 S CB 0.741 63.975 63.200 0.056 0.000 1.186 101 S HN 1.015 nan 8.310 nan 0.000 0.499 102 I N 0.576 121.176 120.570 0.050 0.000 2.779 102 I HA 0.408 4.522 4.170 -0.093 0.000 0.285 102 I C 1.250 177.416 176.117 0.082 0.000 1.134 102 I CA -0.042 61.287 61.300 0.049 0.000 1.398 102 I CB 0.586 38.608 38.000 0.037 0.000 1.404 102 I HN 0.953 nan 8.210 nan 0.000 0.587 103 E N 3.744 123.991 120.200 0.078 0.000 2.107 103 E HA 0.125 4.419 4.350 -0.093 0.000 0.191 103 E C 1.098 177.786 176.600 0.146 0.000 0.982 103 E CA 0.881 57.370 56.400 0.148 0.000 0.809 103 E CB -0.110 29.621 29.700 0.051 0.000 0.756 103 E HN 1.090 nan 8.360 nan 0.000 0.459 104 G N 0.476 109.288 108.800 0.019 0.000 2.796 104 G HA2 -0.215 3.690 3.960 -0.093 0.000 0.226 104 G HA3 -0.215 3.690 3.960 -0.093 0.000 0.226 104 G C -2.024 172.714 174.900 -0.270 0.000 1.381 104 G CA -0.129 44.901 45.100 -0.118 0.000 0.867 104 G HN 0.244 nan 8.290 nan 0.000 0.552 105 P HA 0.159 nan 4.420 nan 0.000 0.251 105 P C 0.611 177.442 177.300 -0.781 0.000 1.223 105 P CA 1.059 63.725 63.100 -0.723 0.000 0.796 105 P CB 0.026 31.138 31.700 -0.980 0.000 1.068 106 Y N -2.368 117.625 120.300 -0.512 0.000 2.555 106 Y HA 0.207 4.701 4.550 -0.094 0.000 0.259 106 Y C 0.782 176.414 175.900 -0.448 0.000 1.179 106 Y CA -1.244 56.392 58.100 -0.773 0.000 1.230 106 Y CB -0.234 37.382 38.460 -1.406 0.000 1.146 106 Y HN -0.155 nan 8.280 nan 0.000 0.526 107 Y N 1.951 121.961 120.300 -0.484 0.000 2.511 107 Y HA 0.355 4.849 4.550 -0.095 0.000 0.332 107 Y C -0.728 174.881 175.900 -0.485 0.000 1.177 107 Y CA -1.033 56.471 58.100 -0.992 0.000 1.422 107 Y CB 0.262 38.228 38.460 -0.823 0.000 1.271 107 Y HN 0.035 nan 8.280 nan 0.000 0.550 108 I N 5.761 125.660 120.570 -1.118 0.000 2.466 108 I HA 0.217 4.331 4.170 -0.093 0.000 0.289 108 I C -0.282 175.249 176.117 -0.977 0.000 1.026 108 I CA -0.566 60.270 61.300 -0.772 0.000 1.078 108 I CB 1.747 39.585 38.000 -0.269 0.000 1.249 108 I HN 0.615 nan 8.210 nan 0.000 0.429 109 E N 5.187 124.932 120.200 -0.758 0.000 2.392 109 E HA 0.183 4.477 4.350 -0.093 0.000 0.259 109 E C -0.010 176.494 176.600 -0.161 0.000 1.108 109 E CA -0.029 56.112 56.400 -0.432 0.000 0.916 109 E CB 0.309 29.904 29.700 -0.175 0.000 0.989 109 E HN 0.537 nan 8.360 nan 0.000 0.432 110 N N 0.838 119.450 118.700 -0.147 0.000 2.747 110 N HA -0.170 4.514 4.740 -0.093 0.000 0.249 110 N C -0.637 174.571 175.510 -0.503 0.000 1.107 110 N CA 0.772 53.705 53.050 -0.196 0.000 0.707 110 N CB -1.466 36.958 38.487 -0.105 0.000 1.054 110 N HN 0.510 nan 8.380 nan 0.000 0.555 111 S N -0.096 115.255 115.700 -0.582 0.000 2.558 111 S HA 0.320 4.735 4.470 -0.093 0.000 0.288 111 S C -2.240 171.911 174.600 -0.747 0.000 1.318 111 S CA -0.857 56.727 58.200 -1.027 0.000 1.056 111 S CB 0.938 63.928 63.200 -0.350 0.000 0.853 111 S HN -0.000 nan 8.310 nan 0.000 0.505 112 P HA 0.140 nan 4.420 nan 0.000 0.266 112 P C -0.367 176.777 177.300 -0.260 0.000 1.195 112 P CA -0.102 62.701 63.100 -0.495 0.000 0.768 112 P CB 0.261 31.691 31.700 -0.451 0.000 0.838 113 E N 1.883 121.980 120.200 -0.172 0.000 2.338 113 E HA 0.302 4.596 4.350 -0.093 0.000 0.272 113 E C -0.269 176.300 176.600 -0.052 0.000 1.029 113 E CA -0.208 56.137 56.400 -0.091 0.000 0.872 113 E CB 0.343 30.003 29.700 -0.067 0.000 1.015 113 E HN 0.338 nan 8.360 nan 0.000 0.417 114 L N 3.268 124.481 121.223 -0.017 0.000 2.309 114 L HA 0.534 4.818 4.340 -0.093 0.000 0.261 114 L C -2.389 174.501 176.870 0.034 0.000 1.021 114 L CA -2.640 52.207 54.840 0.012 0.000 0.823 114 L CB 1.616 43.693 42.059 0.030 0.000 1.366 114 L HN 0.319 nan 8.230 nan 0.000 0.423 115 P HA 0.092 nan 4.420 nan 0.000 0.274 115 P C 0.444 177.798 177.300 0.089 0.000 1.246 115 P CA -0.488 62.647 63.100 0.059 0.000 0.795 115 P CB 0.742 32.473 31.700 0.052 0.000 1.006 116 S N 0.342 116.101 115.700 0.099 0.000 2.387 116 S HA -0.194 4.220 4.470 -0.093 0.000 0.230 116 S C 0.774 175.467 174.600 0.155 0.000 1.035 116 S CA 1.169 59.454 58.200 0.141 0.000 1.014 116 S CB -0.576 62.697 63.200 0.122 0.000 0.836 116 S HN 0.465 nan 8.310 nan 0.000 0.466 117 K N 1.195 121.663 120.400 0.114 0.000 2.389 117 K HA 0.491 4.756 4.320 -0.093 0.000 0.261 117 K C -1.034 175.626 176.600 0.100 0.000 1.014 117 K CA -0.590 55.764 56.287 0.111 0.000 0.920 117 K CB 0.760 33.311 32.500 0.085 0.000 1.149 117 K HN 0.616 nan 8.250 nan 0.000 0.444 118 C N 0.110 119.479 119.300 0.115 0.000 3.288 118 C HA 0.692 5.096 4.460 -0.093 0.000 0.318 118 C C -0.325 174.726 174.990 0.102 0.000 1.356 118 C CA -0.943 58.133 59.018 0.097 0.000 1.359 118 C CB 1.185 28.981 27.740 0.093 0.000 1.688 118 C HN 0.762 nan 8.230 nan 0.000 0.467 119 T N 1.436 116.040 114.554 0.084 0.000 2.807 119 T HA 0.547 4.841 4.350 -0.093 0.000 0.279 119 T C -0.218 174.529 174.700 0.079 0.000 0.993 119 T CA -0.463 61.687 62.100 0.084 0.000 0.970 119 T CB 0.377 69.286 68.868 0.069 0.000 0.950 119 T HN 0.799 nan 8.240 nan 0.000 0.441 120 L N 4.994 126.272 121.223 0.090 0.000 2.516 120 L HA 0.206 4.490 4.340 -0.093 0.000 0.288 120 L C -1.770 175.141 176.870 0.069 0.000 1.246 120 L CA -1.495 53.395 54.840 0.082 0.000 0.844 120 L CB -0.027 42.086 42.059 0.090 0.000 1.106 120 L HN 0.556 nan 8.230 nan 0.000 0.509 121 P HA 0.076 nan 4.420 nan 0.000 0.265 121 P C -0.663 176.672 177.300 0.059 0.000 1.193 121 P CA 0.274 63.417 63.100 0.071 0.000 0.765 121 P CB 0.607 32.368 31.700 0.103 0.000 0.823 122 M N 0.067 119.698 119.600 0.051 0.000 2.562 122 M HA 0.546 4.970 4.480 -0.093 0.000 0.281 122 M C -1.276 175.048 176.300 0.040 0.000 1.195 122 M CA -1.140 54.184 55.300 0.041 0.000 0.888 122 M CB 2.219 34.844 32.600 0.041 0.000 1.731 122 M HN -0.041 nan 8.290 nan 0.000 0.493 123 R N 0.989 121.512 120.500 0.038 0.000 2.615 123 R HA 0.277 4.561 4.340 -0.093 0.000 0.270 123 R C 0.583 176.906 176.300 0.038 0.000 1.081 123 R CA -0.366 55.758 56.100 0.039 0.000 1.154 123 R CB 0.455 30.782 30.300 0.046 0.000 1.063 123 R HN 0.792 nan 8.270 nan 0.000 0.519 124 E N 1.815 122.036 120.200 0.034 0.000 2.113 124 E HA -0.357 3.937 4.350 -0.093 0.000 0.210 124 E C 1.387 178.006 176.600 0.031 0.000 1.040 124 E CA 2.325 58.744 56.400 0.031 0.000 0.847 124 E CB -0.002 29.715 29.700 0.028 0.000 0.755 124 E HN 0.624 nan 8.360 nan 0.000 0.459 125 E N 0.702 120.925 120.200 0.037 0.000 2.085 125 E HA -0.225 4.069 4.350 -0.093 0.000 0.194 125 E C 1.735 178.357 176.600 0.037 0.000 0.994 125 E CA 1.229 57.652 56.400 0.039 0.000 0.801 125 E CB -0.235 29.497 29.700 0.052 0.000 0.743 125 E HN 0.332 nan 8.360 nan 0.000 0.453 126 D N 1.414 121.838 120.400 0.041 0.000 2.149 126 D HA -0.149 4.435 4.640 -0.093 0.000 0.198 126 D C 1.636 177.953 176.300 0.028 0.000 0.990 126 D CA 0.964 54.986 54.000 0.036 0.000 0.839 126 D CB -0.211 40.612 40.800 0.039 0.000 0.948 126 D HN 0.349 nan 8.370 nan 0.000 0.460 127 E N 0.194 120.410 120.200 0.028 0.000 2.401 127 E HA -0.143 4.151 4.350 -0.093 0.000 0.199 127 E C 1.384 177.994 176.600 0.017 0.000 1.023 127 E CA 0.505 56.919 56.400 0.024 0.000 0.859 127 E CB 0.106 29.822 29.700 0.026 0.000 0.780 127 E HN -0.027 nan 8.360 nan 0.000 0.523 128 K N 0.464 120.873 120.400 0.015 0.000 2.417 128 K HA 0.078 4.342 4.320 -0.093 0.000 0.196 128 K C -0.165 176.436 176.600 0.001 0.000 1.023 128 K CA 0.065 56.358 56.287 0.009 0.000 1.122 128 K CB 0.413 32.919 32.500 0.011 0.000 0.850 128 K HN -0.061 nan 8.250 nan 0.000 0.521 129 I N 0.967 121.536 120.570 -0.002 0.000 2.428 129 I HA 0.071 4.186 4.170 -0.093 0.000 0.296 129 I C 0.524 176.626 176.117 -0.024 0.000 0.985 129 I CA -0.626 60.664 61.300 -0.016 0.000 1.260 129 I CB 1.186 39.175 38.000 -0.019 0.000 1.389 129 I HN -0.006 nan 8.210 nan 0.000 0.484 130 T N 7.079 121.610 114.554 -0.038 0.000 2.871 130 T HA 0.132 4.426 4.350 -0.093 0.000 0.296 130 T C -2.330 172.338 174.700 -0.052 0.000 0.998 130 T CA -0.559 61.517 62.100 -0.039 0.000 1.162 130 T CB 0.060 68.904 68.868 -0.040 0.000 0.947 130 T HN 0.267 nan 8.240 nan 0.000 0.536 131 P HA 0.248 nan 4.420 nan 0.000 0.269 131 P C -0.974 176.266 177.300 -0.100 0.000 1.209 131 P CA -0.550 62.514 63.100 -0.059 0.000 0.776 131 P CB 0.378 32.044 31.700 -0.058 0.000 0.876 132 L N 4.154 125.330 121.223 -0.079 0.000 2.319 132 L HA 0.403 4.687 4.340 -0.093 0.000 0.281 132 L C -1.193 175.648 176.870 -0.049 0.000 1.005 132 L CA -0.456 54.341 54.840 -0.070 0.000 0.828 132 L CB 1.517 43.560 42.059 -0.027 0.000 1.227 132 L HN 0.023 nan 8.230 nan 0.000 0.415 133 V N 5.990 125.807 119.914 -0.162 0.000 2.328 133 V HA 0.357 4.421 4.120 -0.093 0.000 0.278 133 V C -0.615 175.547 176.094 0.115 0.000 1.021 133 V CA -0.361 61.881 62.300 -0.096 0.000 0.838 133 V CB 0.922 32.515 31.823 -0.382 0.000 0.999 133 V HN 0.633 nan 8.190 nan 0.000 0.447 134 F N 4.383 124.382 119.950 0.083 0.000 2.347 134 F HA 0.655 5.123 4.527 -0.097 0.000 0.366 134 F C 0.396 176.343 175.800 0.246 0.000 1.107 134 F CA 0.094 58.195 58.000 0.169 0.000 1.058 134 F CB 1.206 40.318 39.000 0.185 0.000 1.236 134 F HN 0.457 nan 8.300 nan 0.000 0.456 135 S N 3.182 118.783 115.700 -0.166 0.000 2.568 135 S HA 0.991 5.405 4.470 -0.093 0.000 0.302 135 S C -0.040 174.238 174.600 -0.537 0.000 1.082 135 S CA -0.307 57.747 58.200 -0.243 0.000 1.009 135 S CB 1.725 64.852 63.200 -0.122 0.000 1.069 135 S HN 1.102 nan 8.310 nan 0.000 0.500 136 G N 0.518 108.778 108.800 -0.900 0.000 2.323 136 G HA2 0.449 4.353 3.960 -0.093 0.000 0.291 136 G HA3 0.449 4.353 3.960 -0.093 0.000 0.291 136 G C -2.275 172.051 174.900 -0.955 0.000 1.278 136 G CA -0.622 44.017 45.100 -0.770 0.000 0.860 136 G HN 0.617 nan 8.290 nan 0.000 0.504 137 Q N -0.436 119.160 119.800 -0.341 0.000 2.305 137 Q HA 0.584 4.869 4.340 -0.093 0.000 0.271 137 Q C -1.161 174.986 176.000 0.246 0.000 1.046 137 Q CA -0.701 55.070 55.803 -0.054 0.000 0.798 137 Q CB 2.634 31.331 28.738 -0.068 0.000 1.286 137 Q HN 0.523 nan 8.270 nan 0.000 0.435 138 V N 3.362 123.499 119.914 0.372 0.000 2.432 138 V HA 0.438 4.502 4.120 -0.093 0.000 0.271 138 V C 0.381 176.580 176.094 0.176 0.000 1.046 138 V CA -0.032 62.465 62.300 0.327 0.000 0.945 138 V CB 0.702 32.703 31.823 0.297 0.000 0.992 138 V HN 0.909 nan 8.190 nan 0.000 0.471 139 T N 0.726 115.365 114.554 0.143 0.000 2.887 139 T HA 0.646 4.940 4.350 -0.093 0.000 0.292 139 T C -0.585 174.162 174.700 0.079 0.000 1.087 139 T CA -0.801 61.350 62.100 0.084 0.000 1.009 139 T CB 2.156 71.052 68.868 0.047 0.000 1.203 139 T HN 0.674 nan 8.240 nan 0.000 0.518 140 D N 0.528 120.961 120.400 0.054 0.000 2.478 140 D HA 0.317 4.902 4.640 -0.093 0.000 0.274 140 D C 1.169 177.492 176.300 0.038 0.000 1.234 140 D CA -0.849 53.180 54.000 0.047 0.000 1.069 140 D CB 0.153 40.975 40.800 0.037 0.000 1.113 140 D HN 0.297 nan 8.370 nan 0.000 0.571 141 L N -0.690 120.552 121.223 0.033 0.000 2.291 141 L HA 0.022 4.307 4.340 -0.093 0.000 0.214 141 L C 1.294 178.173 176.870 0.015 0.000 1.120 141 L CA 1.375 56.230 54.840 0.025 0.000 0.799 141 L CB -0.441 41.633 42.059 0.025 0.000 0.925 141 L HN 0.397 nan 8.230 nan 0.000 0.446 142 D N -1.138 119.271 120.400 0.014 0.000 2.354 142 D HA 0.197 4.781 4.640 -0.093 0.000 0.209 142 D C 1.657 177.959 176.300 0.004 0.000 1.015 142 D CA 0.999 55.004 54.000 0.008 0.000 0.867 142 D CB 0.689 41.494 40.800 0.008 0.000 0.933 142 D HN 0.252 nan 8.370 nan 0.000 0.520 143 G N 0.636 109.441 108.800 0.008 0.000 2.192 143 G HA2 -0.232 3.672 3.960 -0.093 0.000 0.193 143 G HA3 -0.232 3.672 3.960 -0.093 0.000 0.193 143 G C -0.130 174.774 174.900 0.007 0.000 0.999 143 G CA -0.549 44.553 45.100 0.003 0.000 0.659 143 G HN 0.314 nan 8.290 nan 0.000 0.503 144 N N 1.002 119.710 118.700 0.013 0.000 2.483 144 N HA 0.466 5.151 4.740 -0.093 0.000 0.264 144 N C 1.062 176.588 175.510 0.026 0.000 1.197 144 N CA 0.587 53.647 53.050 0.016 0.000 0.927 144 N CB 0.926 39.423 38.487 0.017 0.000 1.065 144 N HN 0.488 nan 8.380 nan 0.000 0.461 145 G N 1.122 109.937 108.800 0.025 0.000 2.699 145 G HA2 0.357 4.261 3.960 -0.093 0.000 0.246 145 G HA3 0.357 4.261 3.960 -0.093 0.000 0.246 145 G C -0.553 174.375 174.900 0.047 0.000 1.219 145 G CA -0.455 44.668 45.100 0.038 0.000 0.866 145 G HN 0.439 nan 8.290 nan 0.000 0.572 146 L N 0.719 121.980 121.223 0.064 0.000 2.404 146 L HA 0.512 4.796 4.340 -0.093 0.000 0.272 146 L C 0.579 177.487 176.870 0.064 0.000 0.980 146 L CA -0.942 53.935 54.840 0.062 0.000 0.836 146 L CB 1.784 43.885 42.059 0.070 0.000 1.238 146 L HN 0.677 nan 8.230 nan 0.000 0.408 147 A N 1.896 124.746 122.820 0.049 0.000 2.445 147 A HA 0.503 4.767 4.320 -0.093 0.000 0.242 147 A C 1.246 178.858 177.584 0.047 0.000 1.075 147 A CA 0.670 52.735 52.037 0.047 0.000 0.777 147 A CB 0.160 19.181 19.000 0.035 0.000 1.013 147 A HN 1.210 nan 8.150 nan 0.000 0.493 148 G N 0.055 108.884 108.800 0.048 0.000 2.249 148 G HA2 0.152 4.056 3.960 -0.093 0.000 0.273 148 G HA3 0.152 4.056 3.960 -0.093 0.000 0.273 148 G C 0.492 175.419 174.900 0.045 0.000 1.036 148 G CA 0.656 45.781 45.100 0.042 0.000 0.824 148 G HN 2.092 nan 8.290 nan 0.000 0.504 149 A N -0.523 122.335 122.820 0.062 0.000 2.340 149 A HA 0.725 4.990 4.320 -0.093 0.000 0.268 149 A C 0.502 178.116 177.584 0.051 0.000 1.100 149 A CA 0.063 52.136 52.037 0.061 0.000 0.803 149 A CB 0.659 19.714 19.000 0.092 0.000 1.043 149 A HN 0.425 nan 8.150 nan 0.000 0.488 150 K N 0.985 121.397 120.400 0.020 0.000 2.345 150 K HA 0.552 4.816 4.320 -0.093 0.000 0.255 150 K C -1.571 175.002 176.600 -0.046 0.000 0.934 150 K CA -0.626 55.662 56.287 0.002 0.000 0.801 150 K CB 2.355 34.858 32.500 0.004 0.000 1.137 150 K HN 0.356 nan 8.250 nan 0.000 0.424 151 V N 3.177 123.049 119.914 -0.070 0.000 2.313 151 V HA 0.151 4.215 4.120 -0.093 0.000 0.278 151 V C -0.383 175.690 176.094 -0.034 0.000 1.017 151 V CA -0.761 61.451 62.300 -0.145 0.000 0.823 151 V CB 1.024 32.673 31.823 -0.290 0.000 1.010 151 V HN 0.717 nan 8.190 nan 0.000 0.443 152 E N 4.100 124.320 120.200 0.033 0.000 2.180 152 E HA 0.390 4.684 4.350 -0.093 0.000 0.283 152 E C -0.763 176.005 176.600 0.280 0.000 1.061 152 E CA -0.417 56.095 56.400 0.186 0.000 0.861 152 E CB 1.549 31.421 29.700 0.287 0.000 1.056 152 E HN 0.427 nan 8.360 nan 0.000 0.407 153 L N 5.491 126.882 121.223 0.280 0.000 2.341 153 L HA 0.610 4.894 4.340 -0.093 0.000 0.278 153 L C -1.731 175.429 176.870 0.482 0.000 1.005 153 L CA -0.506 54.491 54.840 0.260 0.000 0.818 153 L CB 0.627 42.747 42.059 0.101 0.000 1.259 153 L HN 0.582 nan 8.230 nan 0.000 0.418 154 W N 5.407 126.848 121.300 0.234 0.000 3.138 154 W HA 0.795 5.402 4.660 -0.087 0.000 0.331 154 W C -1.422 175.348 176.519 0.418 0.000 1.166 154 W CA -0.542 56.966 57.345 0.272 0.000 1.212 154 W CB 0.734 30.376 29.460 0.303 0.000 1.399 154 W HN 0.897 nan 8.180 nan 0.000 0.514 155 H N 1.250 120.519 119.070 0.332 0.000 2.967 155 H HA 0.724 5.227 4.556 -0.088 0.000 0.318 155 H C -1.363 173.779 175.328 -0.310 0.000 1.375 155 H CA -0.887 55.201 56.048 0.066 0.000 1.132 155 H CB 0.857 30.555 29.762 -0.106 0.000 1.848 155 H HN 0.906 nan 8.280 nan 0.000 0.524 156 A N 1.118 123.585 122.820 -0.588 0.000 2.332 156 A HA 0.295 4.559 4.320 -0.093 0.000 0.258 156 A C 0.114 177.604 177.584 -0.155 0.000 1.087 156 A CA 0.129 51.765 52.037 -0.667 0.000 0.802 156 A CB 0.057 18.684 19.000 -0.621 0.000 1.042 156 A HN 0.772 nan 8.150 nan 0.000 0.489 157 D N 0.086 120.411 120.400 -0.126 0.000 2.398 157 D HA 0.005 4.589 4.640 -0.093 0.000 0.264 157 D C 0.666 176.946 176.300 -0.034 0.000 1.263 157 D CA -0.207 53.779 54.000 -0.023 0.000 1.037 157 D CB 0.096 40.908 40.800 0.019 0.000 1.101 157 D HN 0.422 nan 8.370 nan 0.000 0.551 158 N N -1.153 117.540 118.700 -0.012 0.000 2.453 158 N HA -0.105 4.579 4.740 -0.093 0.000 0.183 158 N C 0.416 175.897 175.510 -0.049 0.000 1.041 158 N CA 0.747 53.779 53.050 -0.030 0.000 0.900 158 N CB -0.026 38.452 38.487 -0.016 0.000 0.961 158 N HN 0.285 nan 8.380 nan 0.000 0.443 159 D N -0.960 119.402 120.400 -0.063 0.000 2.347 159 D HA 0.138 4.723 4.640 -0.093 0.000 0.213 159 D C 1.054 177.052 176.300 -0.504 0.000 0.985 159 D CA 0.849 54.750 54.000 -0.164 0.000 0.879 159 D CB -0.135 40.686 40.800 0.036 0.000 0.919 159 D HN 0.319 nan 8.370 nan 0.000 0.526 160 G N 0.429 109.009 108.800 -0.366 0.000 2.137 160 G HA2 -0.273 3.631 3.960 -0.093 0.000 0.237 160 G HA3 -0.273 3.631 3.960 -0.093 0.000 0.237 160 G C -0.235 174.395 174.900 -0.450 0.000 1.002 160 G CA -0.248 44.629 45.100 -0.372 0.000 0.702 160 G HN 0.358 nan 8.290 nan 0.000 0.515 161 Y N -1.079 119.233 120.300 0.021 0.000 2.420 161 Y HA 0.667 5.167 4.550 -0.083 0.000 0.334 161 Y C 0.425 176.288 175.900 -0.061 0.000 1.094 161 Y CA -1.381 56.753 58.100 0.056 0.000 1.126 161 Y CB 1.209 39.728 38.460 0.099 0.000 1.217 161 Y HN 0.132 nan 8.280 nan 0.000 0.462 162 Y N 0.734 121.145 120.300 0.185 0.000 2.342 162 Y HA 0.253 4.752 4.550 -0.086 0.000 0.334 162 Y C 0.480 176.436 175.900 0.093 0.000 1.067 162 Y CA -0.983 57.176 58.100 0.098 0.000 1.128 162 Y CB 1.498 39.937 38.460 -0.035 0.000 1.200 162 Y HN 0.594 nan 8.280 nan 0.000 0.464 163 S N 2.314 118.130 115.700 0.193 0.000 2.560 163 S HA 0.054 4.468 4.470 -0.093 0.000 0.284 163 S C 0.141 174.747 174.600 0.009 0.000 1.327 163 S CA -0.122 58.095 58.200 0.028 0.000 1.055 163 S CB 0.645 63.825 63.200 -0.034 0.000 0.868 163 S HN 0.905 nan 8.310 nan 0.000 0.506 164 Q N -0.242 119.440 119.800 -0.196 0.000 2.342 164 Q HA -0.198 4.086 4.340 -0.093 0.000 0.196 164 Q C -0.528 175.057 176.000 -0.692 0.000 0.629 164 Q CA 1.717 57.264 55.803 -0.426 0.000 1.365 164 Q CB -1.909 26.512 28.738 -0.528 0.000 1.406 164 Q HN 0.883 nan 8.270 nan 0.000 0.840 165 F N -0.706 119.181 119.950 -0.105 0.000 2.856 165 F HA 0.575 5.046 4.527 -0.092 0.000 0.333 165 F C 0.141 175.898 175.800 -0.071 0.000 1.200 165 F CA 0.185 58.137 58.000 -0.080 0.000 1.128 165 F CB 1.811 40.718 39.000 -0.156 0.000 1.172 165 F HN 0.093 nan 8.300 nan 0.000 0.511 166 A N 0.043 122.847 122.820 -0.027 0.000 2.522 166 A HA 0.533 4.798 4.320 -0.093 0.000 0.290 166 A C -2.368 175.097 177.584 -0.197 0.000 1.047 166 A CA -0.856 51.108 52.037 -0.121 0.000 0.935 166 A CB 0.688 19.572 19.000 -0.194 0.000 1.451 166 A HN -0.000 nan 8.150 nan 0.000 0.398 167 P HA -0.207 nan 4.420 nan 0.000 0.218 167 P C 1.346 178.604 177.300 -0.070 0.000 1.148 167 P CA 1.770 64.816 63.100 -0.091 0.000 0.822 167 P CB -0.151 31.521 31.700 -0.047 0.000 0.784 168 H N -0.970 118.042 119.070 -0.097 0.000 2.489 168 H HA 0.004 4.503 4.556 -0.095 0.000 0.293 168 H C 0.548 175.846 175.328 -0.049 0.000 1.066 168 H CA 0.406 56.411 56.048 -0.071 0.000 1.305 168 H CB -1.082 28.637 29.762 -0.072 0.000 1.386 168 H HN 0.146 nan 8.280 nan 0.000 0.551 169 L N 2.618 123.579 121.223 -0.437 0.000 2.326 169 L HA 0.292 4.576 4.340 -0.093 0.000 0.278 169 L C -1.998 174.773 176.870 -0.165 0.000 1.092 169 L CA -2.112 52.549 54.840 -0.298 0.000 0.810 169 L CB 0.873 42.730 42.059 -0.336 0.000 1.153 169 L HN 0.002 nan 8.230 nan 0.000 0.439 170 P HA -0.047 nan 4.420 nan 0.000 0.266 170 P C 0.365 177.589 177.300 -0.126 0.000 1.195 170 P CA -0.109 62.947 63.100 -0.074 0.000 0.768 170 P CB 0.456 32.150 31.700 -0.010 0.000 0.838 171 E N 1.564 121.636 120.200 -0.213 0.000 2.265 171 E HA -0.171 4.124 4.350 -0.093 0.000 0.196 171 E C 0.155 176.395 176.600 -0.600 0.000 0.996 171 E CA 1.003 57.126 56.400 -0.462 0.000 0.832 171 E CB -0.307 29.026 29.700 -0.612 0.000 0.756 171 E HN 0.535 nan 8.360 nan 0.000 0.491 172 W N 1.738 123.020 121.300 -0.031 0.000 2.926 172 W HA 0.309 4.912 4.660 -0.095 0.000 0.419 172 W C 0.162 176.677 176.519 -0.007 0.000 0.993 172 W CA -0.968 56.367 57.345 -0.017 0.000 2.025 172 W CB 0.120 29.569 29.460 -0.018 0.000 1.152 172 W HN -0.088 nan 8.180 nan 0.000 0.659 173 N N 2.284 121.049 118.700 0.108 0.000 2.365 173 N HA -0.066 4.619 4.740 -0.093 0.000 0.265 173 N C 0.763 176.298 175.510 0.042 0.000 1.288 173 N CA 0.700 53.785 53.050 0.058 0.000 0.869 173 N CB 0.372 38.858 38.487 -0.000 0.000 1.071 173 N HN 0.254 nan 8.380 nan 0.000 0.480 174 L N 0.908 122.132 121.223 0.002 0.000 3.839 174 L HA -0.302 3.982 4.340 -0.093 0.000 0.416 174 L C -0.289 176.576 176.870 -0.009 0.000 1.195 174 L CA 0.827 55.587 54.840 -0.134 0.000 0.946 174 L CB -1.502 40.288 42.059 -0.449 0.000 1.891 174 L HN 0.620 nan 8.230 nan 0.000 0.963 175 R N -0.205 120.387 120.500 0.154 0.000 2.621 175 R HA 0.821 5.105 4.340 -0.093 0.000 0.292 175 R C 0.244 176.655 176.300 0.184 0.000 0.969 175 R CA -0.088 56.174 56.100 0.271 0.000 0.887 175 R CB 2.164 32.734 30.300 0.450 0.000 1.180 175 R HN 0.124 nan 8.270 nan 0.000 0.450 176 G N -0.067 108.819 108.800 0.144 0.000 2.632 176 G HA2 0.340 4.244 3.960 -0.093 0.000 0.292 176 G HA3 0.340 4.244 3.960 -0.093 0.000 0.292 176 G C -1.504 173.416 174.900 0.032 0.000 1.465 176 G CA -0.452 44.669 45.100 0.035 0.000 0.824 176 G HN 0.346 nan 8.290 nan 0.000 0.509 177 T N 0.052 114.585 114.554 -0.035 0.000 2.809 177 T HA 0.598 4.892 4.350 -0.093 0.000 0.296 177 T C -0.548 174.151 174.700 -0.001 0.000 1.015 177 T CA -0.436 61.660 62.100 -0.008 0.000 0.954 177 T CB 0.284 69.137 68.868 -0.024 0.000 0.950 177 T HN 0.351 nan 8.240 nan 0.000 0.450 178 I N 6.157 126.740 120.570 0.021 0.000 2.342 178 I HA 0.343 4.457 4.170 -0.093 0.000 0.291 178 I C 0.263 176.407 176.117 0.045 0.000 1.010 178 I CA -0.712 60.615 61.300 0.045 0.000 1.308 178 I CB 1.162 39.204 38.000 0.071 0.000 1.400 178 I HN 0.563 nan 8.210 nan 0.000 0.488 179 I N 6.512 127.115 120.570 0.056 0.000 2.294 179 I HA 0.281 4.395 4.170 -0.093 0.000 0.295 179 I C 0.768 176.945 176.117 0.100 0.000 1.098 179 I CA -0.352 60.984 61.300 0.060 0.000 1.277 179 I CB -0.140 37.884 38.000 0.040 0.000 1.434 179 I HN 0.579 nan 8.210 nan 0.000 0.498 180 A N 5.981 128.877 122.820 0.128 0.000 2.488 180 A HA 0.278 4.542 4.320 -0.093 0.000 0.249 180 A C 0.519 178.176 177.584 0.122 0.000 1.083 180 A CA -0.509 51.637 52.037 0.183 0.000 0.768 180 A CB 0.055 19.208 19.000 0.255 0.000 1.017 180 A HN 0.770 nan 8.150 nan 0.000 0.496 181 D N 1.784 122.249 120.400 0.108 0.000 2.346 181 D HA 0.089 4.673 4.640 -0.093 0.000 0.249 181 D C 0.709 177.045 176.300 0.061 0.000 1.308 181 D CA 0.181 54.224 54.000 0.071 0.000 0.987 181 D CB 0.089 40.924 40.800 0.057 0.000 1.114 181 D HN 0.562 nan 8.370 nan 0.000 0.529 182 E N -0.831 119.396 120.200 0.044 0.000 2.187 182 E HA -0.208 4.086 4.350 -0.093 0.000 0.199 182 E C 1.433 178.056 176.600 0.037 0.000 1.004 182 E CA 1.444 57.867 56.400 0.037 0.000 0.813 182 E CB -0.117 29.600 29.700 0.028 0.000 0.736 182 E HN 0.450 nan 8.360 nan 0.000 0.468 183 E N -0.949 119.273 120.200 0.036 0.000 2.474 183 E HA 0.077 4.371 4.350 -0.093 0.000 0.194 183 E C 0.887 177.513 176.600 0.044 0.000 1.041 183 E CA 0.611 57.029 56.400 0.029 0.000 0.874 183 E CB 0.860 30.568 29.700 0.013 0.000 0.914 183 E HN 0.364 nan 8.360 nan 0.000 0.498 184 G N 2.395 111.239 108.800 0.073 0.000 2.130 184 G HA2 -0.263 3.641 3.960 -0.093 0.000 0.216 184 G HA3 -0.263 3.641 3.960 -0.093 0.000 0.216 184 G C 0.044 175.041 174.900 0.163 0.000 0.999 184 G CA 0.127 45.299 45.100 0.121 0.000 0.686 184 G HN 0.252 nan 8.290 nan 0.000 0.515 185 R N -0.717 119.842 120.500 0.098 0.000 2.778 185 R HA 0.838 5.122 4.340 -0.093 0.000 0.277 185 R C -0.317 176.029 176.300 0.077 0.000 0.977 185 R CA -1.062 55.021 56.100 -0.029 0.000 0.950 185 R CB 1.179 31.395 30.300 -0.140 0.000 1.165 185 R HN 0.606 nan 8.270 nan 0.000 0.474 186 Y N -2.068 118.286 120.300 0.090 0.000 2.588 186 Y HA 0.581 5.073 4.550 -0.096 0.000 0.343 186 Y C -0.928 175.035 175.900 0.106 0.000 1.065 186 Y CA -1.355 56.813 58.100 0.114 0.000 1.038 186 Y CB 2.085 40.649 38.460 0.173 0.000 1.297 186 Y HN 0.706 nan 8.280 nan 0.000 0.467 187 E N 2.734 123.085 120.200 0.252 0.000 2.409 187 E HA 0.437 4.732 4.350 -0.093 0.000 0.259 187 E C -1.980 174.775 176.600 0.257 0.000 0.932 187 E CA -0.388 56.136 56.400 0.207 0.000 0.809 187 E CB 1.024 30.794 29.700 0.117 0.000 1.341 187 E HN 0.808 nan 8.360 nan 0.000 0.405 188 I N 3.620 124.398 120.570 0.347 0.000 2.330 188 I HA 0.194 4.308 4.170 -0.093 0.000 0.289 188 I C 0.399 176.655 176.117 0.232 0.000 1.001 188 I CA -0.652 60.825 61.300 0.296 0.000 1.193 188 I CB 1.737 39.954 38.000 0.361 0.000 1.345 188 I HN 0.358 nan 8.210 nan 0.000 0.461 189 T N 3.135 117.781 114.554 0.153 0.000 2.799 189 T HA 0.567 4.862 4.350 -0.093 0.000 0.286 189 T C -0.274 174.487 174.700 0.102 0.000 0.973 189 T CA -0.123 62.038 62.100 0.101 0.000 1.035 189 T CB 1.689 70.588 68.868 0.052 0.000 0.932 189 T HN 0.756 nan 8.240 nan 0.000 0.469 190 T N 2.914 117.522 114.554 0.089 0.000 2.584 190 T HA 0.674 4.968 4.350 -0.093 0.000 0.273 190 T C -1.066 173.674 174.700 0.066 0.000 0.978 190 T CA -0.350 61.819 62.100 0.116 0.000 1.159 190 T CB 0.466 69.463 68.868 0.215 0.000 1.556 190 T HN 0.933 nan 8.240 nan 0.000 0.472 191 I N -0.042 120.583 120.570 0.091 0.000 2.957 191 I HA 0.676 4.791 4.170 -0.093 0.000 0.310 191 I C -0.354 175.682 176.117 -0.134 0.000 1.063 191 I CA -1.227 60.072 61.300 -0.001 0.000 1.033 191 I CB 1.944 39.959 38.000 0.025 0.000 1.230 191 I HN 0.655 nan 8.210 nan 0.000 0.447 192 Q N 4.069 123.727 119.800 -0.236 0.000 2.296 192 Q HA 0.387 4.671 4.340 -0.093 0.000 0.262 192 Q C -2.298 173.487 176.000 -0.358 0.000 0.981 192 Q CA -1.790 53.730 55.803 -0.472 0.000 0.905 192 Q CB 0.867 29.198 28.738 -0.678 0.000 1.186 192 Q HN 0.440 nan 8.270 nan 0.000 0.399 193 P HA 0.037 nan 4.420 nan 0.000 0.271 193 P C -1.193 176.017 177.300 -0.151 0.000 1.233 193 P CA -0.108 62.892 63.100 -0.166 0.000 0.789 193 P CB 0.645 32.246 31.700 -0.165 0.000 0.951 194 A N 2.618 125.396 122.820 -0.069 0.000 2.304 194 A HA 0.546 4.810 4.320 -0.093 0.000 0.271 194 A C -2.177 175.471 177.584 0.106 0.000 1.091 194 A CA -1.567 50.467 52.037 -0.004 0.000 0.812 194 A CB -1.267 17.734 19.000 0.002 0.000 1.056 194 A HN 0.396 nan 8.150 nan 0.000 0.489 195 P HA 0.099 nan 4.420 nan 0.000 0.268 195 P C -1.097 176.513 177.300 0.516 0.000 1.208 195 P CA 0.471 63.835 63.100 0.440 0.000 0.777 195 P CB 0.163 32.203 31.700 0.566 0.000 0.875 196 Y N 1.468 122.011 120.300 0.404 0.000 2.342 196 Y HA 0.312 4.804 4.550 -0.097 0.000 0.334 196 Y C 0.234 176.096 175.900 -0.063 0.000 1.067 196 Y CA -0.286 57.943 58.100 0.216 0.000 1.128 196 Y CB 1.316 39.967 38.460 0.318 0.000 1.200 196 Y HN 0.266 nan 8.280 nan 0.000 0.464 197 Q N 6.858 126.064 119.800 -0.989 0.000 2.322 197 Q HA 0.433 4.717 4.340 -0.093 0.000 0.265 197 Q C -0.910 174.653 176.000 -0.728 0.000 0.985 197 Q CA -0.855 54.165 55.803 -1.305 0.000 0.849 197 Q CB 0.898 28.402 28.738 -2.056 0.000 1.274 197 Q HN 0.759 nan 8.270 nan 0.000 0.449 198 I N 4.790 125.181 120.570 -0.298 0.000 2.664 198 I HA 0.114 4.228 4.170 -0.093 0.000 0.284 198 I C -1.986 174.064 176.117 -0.113 0.000 1.154 198 I CA -1.758 59.531 61.300 -0.018 0.000 1.402 198 I CB -0.330 37.707 38.000 0.062 0.000 1.395 198 I HN 0.391 nan 8.210 nan 0.000 0.545 199 P HA -0.032 nan 4.420 nan 0.000 0.260 199 P C 0.729 178.025 177.300 -0.006 0.000 1.172 199 P CA 0.467 63.547 63.100 -0.033 0.000 0.760 199 P CB 0.447 32.171 31.700 0.039 0.000 0.773 200 T N 0.370 114.909 114.554 -0.024 0.000 2.995 200 T HA -0.087 4.207 4.350 -0.093 0.000 0.269 200 T C 0.945 175.670 174.700 0.041 0.000 1.091 200 T CA 1.253 63.356 62.100 0.005 0.000 1.128 200 T CB -0.300 68.567 68.868 -0.003 0.000 0.891 200 T HN 0.403 nan 8.240 nan 0.000 0.492 201 D N 0.794 121.216 120.400 0.038 0.000 2.333 201 D HA 0.166 4.750 4.640 -0.093 0.000 0.208 201 D C 1.348 177.680 176.300 0.053 0.000 0.984 201 D CA 0.128 54.154 54.000 0.044 0.000 0.873 201 D CB -0.337 40.482 40.800 0.031 0.000 0.935 201 D HN 0.385 nan 8.370 nan 0.000 0.521 202 G N 1.059 109.894 108.800 0.059 0.000 2.651 202 G HA2 0.171 4.075 3.960 -0.093 0.000 0.260 202 G HA3 0.171 4.075 3.960 -0.093 0.000 0.260 202 G C -1.597 173.356 174.900 0.088 0.000 1.216 202 G CA -0.817 44.313 45.100 0.051 0.000 0.913 202 G HN -0.048 nan 8.290 nan 0.000 0.535 203 P HA -0.050 nan 4.420 nan 0.000 0.217 203 P C 1.990 179.528 177.300 0.396 0.000 1.150 203 P CA 1.459 64.613 63.100 0.090 0.000 0.832 203 P CB 0.079 31.541 31.700 -0.396 0.000 0.787 204 T N -0.885 113.848 114.554 0.298 0.000 2.737 204 T HA -0.081 4.214 4.350 -0.093 0.000 0.265 204 T C 2.052 177.050 174.700 0.496 0.000 1.038 204 T CA 1.834 64.265 62.100 0.552 0.000 1.144 204 T CB -1.293 67.865 68.868 0.483 0.000 0.866 204 T HN 0.171 nan 8.240 nan 0.000 0.434 205 G N 0.713 109.688 108.800 0.292 0.000 2.421 205 G HA2 -0.277 3.628 3.960 -0.093 0.000 0.216 205 G HA3 -0.277 3.628 3.960 -0.093 0.000 0.216 205 G C 1.439 176.449 174.900 0.184 0.000 1.171 205 G CA 1.020 46.233 45.100 0.189 0.000 0.775 205 G HN 0.522 nan 8.290 nan 0.000 0.543 206 Q N -0.776 119.154 119.800 0.216 0.000 2.096 206 Q HA -0.192 4.093 4.340 -0.093 0.000 0.204 206 Q C 2.225 178.352 176.000 0.213 0.000 0.982 206 Q CA 1.635 57.556 55.803 0.196 0.000 0.850 206 Q CB -0.327 28.549 28.738 0.231 0.000 0.901 206 Q HN 0.438 nan 8.270 nan 0.000 0.422 207 F N 0.887 120.931 119.950 0.157 0.000 2.095 207 F HA -0.213 4.258 4.527 -0.093 0.000 0.298 207 F C 1.755 177.541 175.800 -0.023 0.000 1.104 207 F CA 1.519 59.511 58.000 -0.015 0.000 1.232 207 F CB -0.386 38.679 39.000 0.108 0.000 0.987 207 F HN 0.084 nan 8.300 nan 0.000 0.475 208 I N 0.354 120.904 120.570 -0.032 0.000 2.142 208 I HA -0.282 3.832 4.170 -0.093 0.000 0.240 208 I C 2.472 178.488 176.117 -0.168 0.000 1.078 208 I CA 1.873 63.072 61.300 -0.168 0.000 1.343 208 I CB -0.654 37.383 38.000 0.063 0.000 1.046 208 I HN 0.179 nan 8.210 nan 0.000 0.405 209 E N 1.622 121.784 120.200 -0.064 0.000 2.118 209 E HA -0.253 4.042 4.350 -0.093 0.000 0.195 209 E C 2.028 178.578 176.600 -0.084 0.000 0.992 209 E CA 1.791 58.158 56.400 -0.054 0.000 0.804 209 E CB -0.186 29.513 29.700 -0.001 0.000 0.741 209 E HN 0.442 nan 8.360 nan 0.000 0.458 210 A N 0.568 123.327 122.820 -0.102 0.000 2.015 210 A HA -0.182 4.082 4.320 -0.093 0.000 0.219 210 A C 1.951 179.438 177.584 -0.162 0.000 1.163 210 A CA 1.518 53.488 52.037 -0.111 0.000 0.646 210 A CB -0.544 18.397 19.000 -0.098 0.000 0.806 210 A HN 0.569 nan 8.150 nan 0.000 0.448 211 Q N -1.638 118.016 119.800 -0.243 0.000 2.220 211 Q HA 0.167 4.451 4.340 -0.093 0.000 0.205 211 Q C -0.442 175.447 176.000 -0.185 0.000 0.865 211 Q CA -0.072 55.587 55.803 -0.239 0.000 0.960 211 Q CB -0.038 28.488 28.738 -0.354 0.000 1.097 211 Q HN 0.345 nan 8.270 nan 0.000 0.493 212 N N 0.630 119.235 118.700 -0.158 0.000 2.756 212 N HA -0.122 4.562 4.740 -0.093 0.000 0.248 212 N C -0.321 175.057 175.510 -0.221 0.000 1.062 212 N CA 1.178 54.140 53.050 -0.146 0.000 0.696 212 N CB -1.347 37.079 38.487 -0.101 0.000 0.946 212 N HN 0.648 nan 8.380 nan 0.000 0.548 213 G N -1.099 107.558 108.800 -0.239 0.000 2.531 213 G HA2 0.552 4.456 3.960 -0.093 0.000 0.313 213 G HA3 0.552 4.456 3.960 -0.093 0.000 0.313 213 G C -0.561 174.122 174.900 -0.363 0.000 1.238 213 G CA -0.460 44.468 45.100 -0.286 0.000 0.994 213 G HN 0.368 nan 8.290 nan 0.000 0.493 214 H N 0.343 119.445 119.070 0.053 0.000 2.476 214 H HA 0.277 4.780 4.556 -0.089 0.000 0.328 214 H C -1.901 173.395 175.328 -0.053 0.000 1.073 214 H CA -1.661 54.413 56.048 0.043 0.000 1.229 214 H CB 2.272 32.081 29.762 0.079 0.000 1.432 214 H HN 0.251 nan 8.280 nan 0.000 0.477 215 P HA 0.081 nan 4.420 nan 0.000 0.228 215 P C -0.792 176.236 177.300 -0.454 0.000 1.764 215 P CA -0.097 62.877 63.100 -0.209 0.000 0.929 215 P CB -0.466 31.069 31.700 -0.276 0.000 1.675 216 W N 0.594 121.652 121.300 -0.403 0.000 2.736 216 W HA 0.465 5.079 4.660 -0.077 0.000 0.335 216 W C 0.489 176.805 176.519 -0.338 0.000 1.059 216 W CA -0.660 56.299 57.345 -0.643 0.000 1.226 216 W CB 1.908 30.212 29.460 -1.927 0.000 1.416 216 W HN -0.263 nan 8.180 nan 0.000 0.505 217 R N 3.244 123.842 120.500 0.164 0.000 2.589 217 R HA 0.421 4.705 4.340 -0.093 0.000 0.293 217 R C -2.298 174.275 176.300 0.454 0.000 0.963 217 R CA -1.822 54.437 56.100 0.265 0.000 0.905 217 R CB 1.417 31.896 30.300 0.298 0.000 1.144 217 R HN 0.108 nan 8.270 nan 0.000 0.459 218 P HA -0.044 nan 4.420 nan 0.000 0.268 218 P C -0.504 177.167 177.300 0.617 0.000 1.208 218 P CA -0.074 63.340 63.100 0.525 0.000 0.777 218 P CB 0.511 32.428 31.700 0.363 0.000 0.875 219 A N 3.183 126.295 122.820 0.488 0.000 2.565 219 A HA 0.199 4.463 4.320 -0.093 0.000 0.237 219 A C 0.615 178.471 177.584 0.455 0.000 1.053 219 A CA 0.494 52.748 52.037 0.362 0.000 0.755 219 A CB -0.682 18.447 19.000 0.216 0.000 0.980 219 A HN 0.854 nan 8.150 nan 0.000 0.506 220 H N 0.507 119.685 119.070 0.181 0.000 3.085 220 H HA 0.445 4.946 4.556 -0.091 0.000 0.356 220 H C -1.749 173.426 175.328 -0.254 0.000 1.178 220 H CA -1.089 54.857 56.048 -0.171 0.000 1.214 220 H CB 0.073 29.581 29.762 -0.423 0.000 1.881 220 H HN 0.493 nan 8.280 nan 0.000 0.538 221 L N 3.053 124.049 121.223 -0.378 0.000 2.349 221 L HA 0.303 4.587 4.340 -0.093 0.000 0.275 221 L C 0.378 176.928 176.870 -0.532 0.000 1.115 221 L CA -0.506 54.092 54.840 -0.404 0.000 0.820 221 L CB 0.529 42.314 42.059 -0.458 0.000 1.135 221 L HN 0.495 nan 8.230 nan 0.000 0.445 222 H N 4.111 122.856 119.070 -0.540 0.000 2.457 222 H HA 0.619 5.120 4.556 -0.091 0.000 0.335 222 H C -0.836 173.937 175.328 -0.925 0.000 1.115 222 H CA -0.522 54.934 56.048 -0.988 0.000 1.219 222 H CB 2.118 30.549 29.762 -2.219 0.000 1.471 222 H HN 0.308 nan 8.280 nan 0.000 0.491 223 L N 3.987 124.903 121.223 -0.512 0.000 2.431 223 L HA 0.425 4.710 4.340 -0.093 0.000 0.266 223 L C -0.381 176.434 176.870 -0.091 0.000 0.978 223 L CA -0.228 54.467 54.840 -0.242 0.000 0.822 223 L CB 2.435 44.328 42.059 -0.277 0.000 1.310 223 L HN 0.483 nan 8.230 nan 0.000 0.409 224 I N 3.112 123.725 120.570 0.071 0.000 2.411 224 I HA 0.489 4.603 4.170 -0.093 0.000 0.284 224 I C -0.960 175.094 176.117 -0.105 0.000 1.012 224 I CA -0.751 60.552 61.300 0.004 0.000 1.119 224 I CB 1.845 39.868 38.000 0.038 0.000 1.261 224 I HN 0.206 nan 8.210 nan 0.000 0.448 225 V N 5.212 125.000 119.914 -0.210 0.000 2.417 225 V HA 0.617 4.681 4.120 -0.093 0.000 0.291 225 V C 0.019 176.051 176.094 -0.104 0.000 1.024 225 V CA -0.419 61.732 62.300 -0.249 0.000 0.861 225 V CB 1.603 33.109 31.823 -0.529 0.000 0.985 225 V HN 0.846 nan 8.190 nan 0.000 0.436 226 S N 2.874 118.540 115.700 -0.056 0.000 2.595 226 S HA 1.005 5.420 4.470 -0.093 0.000 0.281 226 S C -0.663 173.942 174.600 0.009 0.000 1.117 226 S CA -0.312 57.881 58.200 -0.013 0.000 0.873 226 S CB 2.469 65.665 63.200 -0.006 0.000 1.108 226 S HN 1.698 nan 8.310 nan 0.000 0.477 227 A N 0.852 123.684 122.820 0.021 0.000 2.604 227 A HA 0.851 5.115 4.320 -0.093 0.000 0.295 227 A C -3.395 174.205 177.584 0.026 0.000 1.067 227 A CA -1.552 50.503 52.037 0.031 0.000 0.683 227 A CB 0.539 19.566 19.000 0.045 0.000 1.281 227 A HN 0.605 nan 8.150 nan 0.000 0.407 228 P HA 0.357 nan 4.420 nan 0.000 0.264 228 P C 1.007 178.320 177.300 0.022 0.000 1.193 228 P CA 1.991 65.104 63.100 0.022 0.000 0.763 228 P CB 0.654 32.367 31.700 0.021 0.000 0.810 229 G N 1.141 109.952 108.800 0.018 0.000 2.162 229 G HA2 -0.213 3.691 3.960 -0.093 0.000 0.260 229 G HA3 -0.213 3.691 3.960 -0.093 0.000 0.260 229 G C 0.079 174.991 174.900 0.020 0.000 0.976 229 G CA -0.026 45.085 45.100 0.018 0.000 0.655 229 G HN 0.520 nan 8.290 nan 0.000 0.533 230 K N 0.437 120.850 120.400 0.022 0.000 2.259 230 K HA 0.422 4.686 4.320 -0.093 0.000 0.249 230 K C 0.019 176.632 176.600 0.021 0.000 0.942 230 K CA -0.815 55.487 56.287 0.025 0.000 0.816 230 K CB 1.930 34.449 32.500 0.032 0.000 1.155 230 K HN 0.433 nan 8.250 nan 0.000 0.428 231 E N 1.643 121.857 120.200 0.023 0.000 2.220 231 E HA 0.074 4.369 4.350 -0.093 0.000 0.272 231 E C -0.710 175.901 176.600 0.018 0.000 1.099 231 E CA -0.058 56.353 56.400 0.019 0.000 0.907 231 E CB 0.515 30.228 29.700 0.021 0.000 1.022 231 E HN 0.317 nan 8.360 nan 0.000 0.428 232 S N 2.772 118.476 115.700 0.007 0.000 2.563 232 S HA 0.047 4.462 4.470 -0.093 0.000 0.284 232 S C -0.418 174.180 174.600 -0.003 0.000 1.331 232 S CA -0.508 57.689 58.200 -0.005 0.000 1.047 232 S CB 1.318 64.508 63.200 -0.017 0.000 0.859 232 S HN 0.504 nan 8.310 nan 0.000 0.514 233 V N 3.692 123.597 119.914 -0.015 0.000 2.487 233 V HA 0.497 4.561 4.120 -0.093 0.000 0.298 233 V C -0.340 175.737 176.094 -0.027 0.000 1.028 233 V CA -0.392 61.909 62.300 0.003 0.000 0.860 233 V CB 1.942 33.798 31.823 0.056 0.000 0.991 233 V HN 0.907 nan 8.190 nan 0.000 0.427 234 T N 5.447 119.996 114.554 -0.008 0.000 2.767 234 T HA 0.582 4.876 4.350 -0.093 0.000 0.288 234 T C -0.174 174.532 174.700 0.011 0.000 0.963 234 T CA 0.005 62.103 62.100 -0.004 0.000 1.019 234 T CB 1.188 70.057 68.868 0.002 0.000 0.923 234 T HN 0.909 nan 8.240 nan 0.000 0.468 235 T N 2.538 117.079 114.554 -0.021 0.000 2.754 235 T HA 0.530 4.825 4.350 -0.093 0.000 0.296 235 T C -1.800 172.807 174.700 -0.155 0.000 1.205 235 T CA -0.676 61.409 62.100 -0.025 0.000 1.009 235 T CB 1.751 70.667 68.868 0.080 0.000 1.368 235 T HN 0.570 nan 8.240 nan 0.000 0.509 236 Q N 0.912 120.577 119.800 -0.225 0.000 2.389 236 Q HA 0.680 4.964 4.340 -0.093 0.000 0.277 236 Q C -1.430 174.164 176.000 -0.677 0.000 1.082 236 Q CA -0.830 54.664 55.803 -0.516 0.000 0.810 236 Q CB 2.839 31.220 28.738 -0.596 0.000 1.374 236 Q HN 0.496 nan 8.270 nan 0.000 0.422 237 L N 1.672 122.373 121.223 -0.869 0.000 2.381 237 L HA 0.615 4.899 4.340 -0.093 0.000 0.268 237 L C -1.296 174.918 176.870 -1.092 0.000 0.997 237 L CA -0.768 53.554 54.840 -0.864 0.000 0.818 237 L CB 1.232 42.875 42.059 -0.693 0.000 1.310 237 L HN 0.604 nan 8.230 nan 0.000 0.416 238 Y N 0.666 120.654 120.300 -0.521 0.000 2.686 238 Y HA 0.614 5.103 4.550 -0.102 0.000 0.330 238 Y C -0.817 174.645 175.900 -0.730 0.000 1.082 238 Y CA -0.883 56.939 58.100 -0.464 0.000 1.158 238 Y CB 1.497 39.864 38.460 -0.155 0.000 1.333 238 Y HN 0.180 nan 8.280 nan 0.000 0.519 239 F N 0.585 120.632 119.950 0.162 0.000 2.499 239 F HA 0.367 4.874 4.527 -0.034 0.000 0.333 239 F C -0.035 175.801 175.800 0.059 0.000 1.138 239 F CA -1.259 56.784 58.000 0.072 0.000 0.945 239 F CB 1.553 40.571 39.000 0.030 0.000 1.181 239 F HN 0.171 nan 8.300 nan 0.000 0.435 240 K N 1.894 122.398 120.400 0.172 0.000 2.511 240 K HA 0.257 4.521 4.320 -0.093 0.000 0.280 240 K C 1.254 177.907 176.600 0.088 0.000 1.008 240 K CA 1.398 57.745 56.287 0.100 0.000 1.050 240 K CB 0.196 32.742 32.500 0.078 0.000 0.889 240 K HN 0.984 nan 8.250 nan 0.000 0.484 241 G N 2.447 111.273 108.800 0.043 0.000 2.184 241 G HA2 -0.268 3.636 3.960 -0.093 0.000 0.264 241 G HA3 -0.268 3.636 3.960 -0.093 0.000 0.264 241 G C 0.424 175.321 174.900 -0.006 0.000 0.975 241 G CA 0.166 45.270 45.100 0.007 0.000 0.642 241 G HN 0.970 nan 8.290 nan 0.000 0.536 242 G N -0.367 108.461 108.800 0.047 0.000 2.569 242 G HA2 0.501 4.405 3.960 -0.093 0.000 0.249 242 G HA3 0.501 4.405 3.960 -0.093 0.000 0.249 242 G C -0.027 174.843 174.900 -0.049 0.000 1.216 242 G CA 0.176 45.297 45.100 0.035 0.000 0.845 242 G HN 0.395 nan 8.290 nan 0.000 0.568 243 E N -0.737 119.372 120.200 -0.151 0.000 2.366 243 E HA 0.284 4.578 4.350 -0.093 0.000 0.266 243 E C -0.452 176.005 176.600 -0.238 0.000 1.051 243 E CA 0.107 56.259 56.400 -0.414 0.000 0.884 243 E CB 0.309 29.542 29.700 -0.777 0.000 1.006 243 E HN 0.546 nan 8.360 nan 0.000 0.417 244 W N 1.103 122.363 121.300 -0.066 0.000 2.303 244 W HA -0.289 4.317 4.660 -0.090 0.000 0.267 244 W C 1.020 177.521 176.519 -0.029 0.000 1.054 244 W CA 0.150 57.476 57.345 -0.031 0.000 0.501 244 W CB -1.988 27.507 29.460 0.058 0.000 2.076 244 W HN 0.535 nan 8.180 nan 0.000 1.317 245 I N 1.278 121.902 120.570 0.090 0.000 2.361 245 I HA -0.229 3.885 4.170 -0.093 0.000 0.251 245 I C 1.799 177.892 176.117 -0.040 0.000 1.133 245 I CA 2.256 63.560 61.300 0.007 0.000 1.413 245 I CB -0.087 37.912 38.000 -0.001 0.000 1.073 245 I HN -0.040 nan 8.210 nan 0.000 0.424 246 D N -0.631 119.762 120.400 -0.012 0.000 2.349 246 D HA 0.134 4.719 4.640 -0.093 0.000 0.214 246 D C 0.550 176.859 176.300 0.016 0.000 1.063 246 D CA 0.663 54.651 54.000 -0.020 0.000 0.847 246 D CB 0.121 40.902 40.800 -0.030 0.000 0.933 246 D HN 0.410 nan 8.370 nan 0.000 0.513 247 S N 0.364 116.110 115.700 0.076 0.000 2.512 247 S HA 0.104 4.518 4.470 -0.093 0.000 0.161 247 S C -0.744 173.943 174.600 0.144 0.000 1.383 247 S CA -0.944 57.328 58.200 0.120 0.000 1.248 247 S CB 0.744 64.052 63.200 0.181 0.000 1.488 247 S HN -0.157 nan 8.310 nan 0.000 0.382 248 D N 1.393 121.820 120.400 0.046 0.000 2.383 248 D HA 0.107 4.691 4.640 -0.093 0.000 0.252 248 D C 1.180 177.473 176.300 -0.011 0.000 1.166 248 D CA -0.153 53.857 54.000 0.016 0.000 0.879 248 D CB 1.717 42.461 40.800 -0.092 0.000 1.164 248 D HN 0.156 nan 8.370 nan 0.000 0.462 249 V N 4.056 123.965 119.914 -0.009 0.000 2.720 249 V HA -0.134 3.930 4.120 -0.093 0.000 0.256 249 V C 1.752 177.727 176.094 -0.197 0.000 1.082 249 V CA 2.321 64.593 62.300 -0.048 0.000 1.101 249 V CB -0.422 31.376 31.823 -0.041 0.000 0.693 249 V HN 0.697 nan 8.190 nan 0.000 0.479 250 A N -1.321 121.376 122.820 -0.204 0.000 2.275 250 A HA 0.247 4.511 4.320 -0.093 0.000 0.212 250 A C 1.296 178.740 177.584 -0.233 0.000 1.201 250 A CA 0.800 52.691 52.037 -0.243 0.000 0.843 250 A CB -0.203 18.678 19.000 -0.198 0.000 0.873 250 A HN 0.904 nan 8.150 nan 0.000 0.492 251 S N -2.127 113.420 115.700 -0.255 0.000 3.641 251 S HA -0.230 4.185 4.470 -0.093 0.000 0.346 251 S C 0.878 175.319 174.600 -0.265 0.000 1.074 251 S CA 0.776 58.762 58.200 -0.356 0.000 1.026 251 S CB -1.790 60.922 63.200 -0.814 0.000 0.908 251 S HN 1.543 nan 8.310 nan 0.000 0.479 252 A N -0.011 122.710 122.820 -0.166 0.000 2.431 252 A HA 0.437 4.701 4.320 -0.093 0.000 0.239 252 A C 0.931 178.473 177.584 -0.071 0.000 1.230 252 A CA 0.645 52.643 52.037 -0.065 0.000 0.928 252 A CB 0.193 19.183 19.000 -0.016 0.000 1.006 252 A HN 0.802 nan 8.150 nan 0.000 0.520 253 T N -0.895 113.498 114.554 -0.269 0.000 2.909 253 T HA 0.621 4.916 4.350 -0.093 0.000 0.289 253 T C -0.443 174.133 174.700 -0.207 0.000 1.005 253 T CA -0.362 61.419 62.100 -0.532 0.000 1.084 253 T CB 1.378 69.772 68.868 -0.791 0.000 0.975 253 T HN 0.246 nan 8.240 nan 0.000 0.509 254 K N 2.760 123.104 120.400 -0.092 0.000 2.426 254 K HA 0.402 4.666 4.320 -0.093 0.000 0.251 254 K C -2.219 174.384 176.600 0.005 0.000 0.941 254 K CA -2.440 53.838 56.287 -0.015 0.000 0.808 254 K CB 2.233 34.763 32.500 0.049 0.000 1.265 254 K HN 0.165 nan 8.250 nan 0.000 0.432 255 P HA -0.185 nan 4.420 nan 0.000 0.216 255 P C 0.245 177.576 177.300 0.052 0.000 1.150 255 P CA 1.338 64.448 63.100 0.017 0.000 0.843 255 P CB 0.323 32.029 31.700 0.011 0.000 0.787 256 E N -1.101 119.141 120.200 0.071 0.000 2.347 256 E HA -0.029 4.265 4.350 -0.093 0.000 0.196 256 E C 1.368 178.065 176.600 0.162 0.000 1.008 256 E CA 0.618 57.080 56.400 0.103 0.000 0.852 256 E CB -0.640 29.119 29.700 0.099 0.000 0.783 256 E HN 0.280 nan 8.360 nan 0.000 0.505 257 L N 0.433 121.739 121.223 0.138 0.000 2.653 257 L HA 0.279 4.563 4.340 -0.093 0.000 0.231 257 L C 0.072 176.986 176.870 0.073 0.000 1.153 257 L CA -0.190 54.715 54.840 0.108 0.000 0.933 257 L CB 0.213 42.391 42.059 0.198 0.000 1.175 257 L HN 0.020 nan 8.230 nan 0.000 0.473 258 I N 1.165 121.786 120.570 0.084 0.000 2.321 258 I HA 0.224 4.339 4.170 -0.093 0.000 0.291 258 I C -0.193 175.925 176.117 0.002 0.000 0.998 258 I CA -0.407 60.918 61.300 0.041 0.000 1.227 258 I CB 1.459 39.491 38.000 0.053 0.000 1.368 258 I HN -0.017 nan 8.210 nan 0.000 0.466 259 L N 5.523 126.687 121.223 -0.099 0.000 2.375 259 L HA 0.325 4.609 4.340 -0.093 0.000 0.271 259 L C -0.081 176.821 176.870 0.053 0.000 1.107 259 L CA -0.255 54.563 54.840 -0.036 0.000 0.806 259 L CB 0.875 42.838 42.059 -0.160 0.000 1.146 259 L HN 0.532 nan 8.230 nan 0.000 0.447 260 D N 3.211 123.666 120.400 0.092 0.000 2.483 260 D HA 0.321 4.906 4.640 -0.093 0.000 0.281 260 D C -2.421 173.954 176.300 0.126 0.000 1.174 260 D CA -1.724 52.339 54.000 0.105 0.000 0.938 260 D CB 0.823 41.666 40.800 0.073 0.000 1.002 260 D HN 0.118 nan 8.370 nan 0.000 0.501 261 P HA 0.170 nan 4.420 nan 0.000 0.271 261 P C -0.529 176.851 177.300 0.132 0.000 1.216 261 P CA -0.320 62.882 63.100 0.169 0.000 0.776 261 P CB 0.662 32.483 31.700 0.203 0.000 0.881 262 K N 1.017 121.504 120.400 0.145 0.000 2.182 262 K HA 0.397 4.661 4.320 -0.093 0.000 0.262 262 K C 0.096 176.799 176.600 0.172 0.000 0.957 262 K CA -0.476 55.886 56.287 0.126 0.000 0.842 262 K CB 1.358 33.916 32.500 0.096 0.000 1.099 262 K HN 0.347 nan 8.250 nan 0.000 0.438 263 T N 0.377 115.007 114.554 0.126 0.000 2.817 263 T HA 0.464 4.758 4.350 -0.093 0.000 0.293 263 T C 0.400 175.190 174.700 0.151 0.000 0.964 263 T CA -0.462 61.725 62.100 0.147 0.000 1.085 263 T CB 0.626 69.544 68.868 0.084 0.000 0.921 263 T HN 0.582 nan 8.240 nan 0.000 0.502 264 G N 2.618 111.561 108.800 0.238 0.000 2.522 264 G HA2 0.321 4.225 3.960 -0.093 0.000 0.304 264 G HA3 0.321 4.225 3.960 -0.093 0.000 0.304 264 G C 0.438 175.397 174.900 0.098 0.000 1.210 264 G CA -0.638 44.544 45.100 0.138 0.000 0.960 264 G HN 0.764 nan 8.290 nan 0.000 0.497 265 D N -0.153 120.275 120.400 0.047 0.000 2.348 265 D HA -0.077 4.507 4.640 -0.093 0.000 0.216 265 D C 1.517 177.849 176.300 0.053 0.000 0.970 265 D CA 0.853 54.875 54.000 0.038 0.000 0.889 265 D CB 0.166 40.975 40.800 0.015 0.000 0.912 265 D HN 0.533 nan 8.370 nan 0.000 0.524 266 D N -0.385 120.064 120.400 0.083 0.000 2.352 266 D HA 0.043 4.628 4.640 -0.093 0.000 0.232 266 D C 1.573 177.923 176.300 0.083 0.000 1.055 266 D CA 0.600 54.652 54.000 0.086 0.000 0.891 266 D CB -0.580 40.291 40.800 0.118 0.000 0.897 266 D HN 0.134 nan 8.370 nan 0.000 0.529 267 G N 0.194 109.045 108.800 0.086 0.000 2.166 267 G HA2 -0.369 3.535 3.960 -0.093 0.000 0.260 267 G HA3 -0.369 3.535 3.960 -0.093 0.000 0.260 267 G C 0.166 175.106 174.900 0.067 0.000 0.986 267 G CA 0.408 45.548 45.100 0.067 0.000 0.683 267 G HN 0.471 nan 8.290 nan 0.000 0.527 268 K N 0.190 120.656 120.400 0.110 0.000 2.185 268 K HA 0.292 4.556 4.320 -0.093 0.000 0.271 268 K C 0.318 176.926 176.600 0.014 0.000 1.013 268 K CA -0.445 55.853 56.287 0.018 0.000 0.943 268 K CB 0.618 33.083 32.500 -0.060 0.000 0.998 268 K HN 0.351 nan 8.250 nan 0.000 0.468 269 N N 1.607 120.243 118.700 -0.106 0.000 2.455 269 N HA 0.180 4.864 4.740 -0.093 0.000 0.280 269 N C -1.373 174.034 175.510 -0.172 0.000 1.055 269 N CA -0.382 52.650 53.050 -0.030 0.000 0.961 269 N CB 0.628 39.111 38.487 -0.006 0.000 1.121 269 N HN 0.311 nan 8.380 nan 0.000 0.476 270 Y N 0.983 121.326 120.300 0.073 0.000 2.364 270 Y HA 0.542 5.038 4.550 -0.090 0.000 0.340 270 Y C -0.147 175.803 175.900 0.084 0.000 0.975 270 Y CA -0.741 57.404 58.100 0.075 0.000 1.089 270 Y CB 1.621 40.106 38.460 0.040 0.000 1.192 270 Y HN 0.128 nan 8.280 nan 0.000 0.454 271 V N 2.866 122.901 119.914 0.202 0.000 2.760 271 V HA 0.660 4.725 4.120 -0.093 0.000 0.309 271 V C -0.893 175.214 176.094 0.022 0.000 1.077 271 V CA -0.413 61.977 62.300 0.149 0.000 0.910 271 V CB 2.433 34.384 31.823 0.213 0.000 1.008 271 V HN 0.833 nan 8.190 nan 0.000 0.424 272 T N 4.667 119.201 114.554 -0.033 0.000 2.829 272 T HA 0.716 5.010 4.350 -0.093 0.000 0.280 272 T C -1.583 173.014 174.700 -0.171 0.000 0.999 272 T CA -0.338 61.656 62.100 -0.176 0.000 0.983 272 T CB 1.326 70.100 68.868 -0.157 0.000 0.968 272 T HN 0.811 nan 8.240 nan 0.000 0.446 273 Y N 3.232 123.242 120.300 -0.484 0.000 2.401 273 Y HA 0.476 4.972 4.550 -0.091 0.000 0.330 273 Y C -0.907 174.742 175.900 -0.419 0.000 1.071 273 Y CA -0.771 57.078 58.100 -0.418 0.000 1.049 273 Y CB 1.599 39.847 38.460 -0.353 0.000 1.239 273 Y HN 0.873 nan 8.280 nan 0.000 0.437 274 N N 4.764 123.060 118.700 -0.674 0.000 2.456 274 N HA 0.535 5.219 4.740 -0.093 0.000 0.296 274 N C -1.709 173.515 175.510 -0.477 0.000 1.102 274 N CA -0.573 52.250 53.050 -0.379 0.000 0.924 274 N CB 1.401 39.721 38.487 -0.278 0.000 1.186 274 N HN 0.302 nan 8.380 nan 0.000 0.492 275 F N 0.768 120.811 119.950 0.154 0.000 2.443 275 F HA 0.462 4.932 4.527 -0.095 0.000 0.335 275 F C -0.092 175.760 175.800 0.088 0.000 1.104 275 F CA -0.941 57.155 58.000 0.161 0.000 1.013 275 F CB 1.344 40.474 39.000 0.217 0.000 1.136 275 F HN 0.042 nan 8.300 nan 0.000 0.470 276 V N 5.277 125.333 119.914 0.238 0.000 2.350 276 V HA 0.374 4.438 4.120 -0.093 0.000 0.285 276 V C -0.248 175.934 176.094 0.145 0.000 1.014 276 V CA -0.694 61.690 62.300 0.140 0.000 0.831 276 V CB 1.317 33.180 31.823 0.066 0.000 1.000 276 V HN 0.546 nan 8.190 nan 0.000 0.433 277 L N 3.678 124.974 121.223 0.121 0.000 2.322 277 L HA 0.582 4.866 4.340 -0.093 0.000 0.279 277 L C -0.098 176.812 176.870 0.065 0.000 1.036 277 L CA -0.681 54.215 54.840 0.093 0.000 0.807 277 L CB 1.647 43.754 42.059 0.081 0.000 1.226 277 L HN 0.536 nan 8.230 nan 0.000 0.433 278 D N 2.833 123.266 120.400 0.055 0.000 2.358 278 D HA 0.247 4.832 4.640 -0.093 0.000 0.244 278 D C -2.296 174.025 176.300 0.034 0.000 1.163 278 D CA -0.687 53.338 54.000 0.041 0.000 0.945 278 D CB 0.507 41.329 40.800 0.037 0.000 1.152 278 D HN 0.311 nan 8.370 nan 0.000 0.451 279 P HA 0.207 nan 4.420 nan 0.000 0.277 279 P C -0.973 176.340 177.300 0.021 0.000 1.240 279 P CA -0.515 62.599 63.100 0.024 0.000 0.798 279 P CB 0.995 32.708 31.700 0.021 0.000 0.979 280 A N 0.000 122.831 122.820 0.019 0.000 2.254 280 A HA 0.000 4.264 4.320 -0.093 0.000 0.244 280 A CA 0.000 52.047 52.037 0.016 0.000 0.836 280 A CB 0.000 19.009 19.000 0.014 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486