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 3l1u_1_A DATA FIRST_RESID 24 DATA SEQUENCE SVPAIFLDRD GTINVDHGYV HEIDNFEFID GVIDAMRELK KMGFALVVVT DATA SEQUENCE NQSGIARGKF TEAQFETLTE WMDWSLADRD VDLDGIYYCP HHPQGSVEEF DATA SEQUENCE RQVCDCRKPH PGMLLSARDY LHIDMAASYM VGDKLEDMQA AVAANVGTKV DATA SEQUENCE LVRTGKPITP EAENAADWVL NSLADLPQAI KK 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.706 174.600 0.176 0.000 1.055 24 S CA 0.000 58.496 58.200 0.494 0.000 1.107 24 S CB 0.000 63.399 63.200 0.332 0.000 0.593 25 V N -0.520 119.481 119.914 0.145 0.000 2.483 25 V HA 0.902 5.007 4.120 -0.025 0.000 0.295 25 V C -2.630 173.504 176.094 0.065 0.000 1.035 25 V CA -2.454 59.884 62.300 0.063 0.000 0.896 25 V CB 1.189 33.036 31.823 0.039 0.000 0.986 25 V HN 0.832 nan 8.190 nan 0.000 0.447 26 P HA 0.561 nan 4.420 nan 0.000 0.274 26 P C -0.579 176.838 177.300 0.195 0.000 1.231 26 P CA 0.001 63.180 63.100 0.132 0.000 0.790 26 P CB 1.640 33.414 31.700 0.123 0.000 0.951 27 A N 2.496 125.439 122.820 0.206 0.000 2.515 27 A HA 0.687 4.992 4.320 -0.025 0.000 0.296 27 A C -0.871 176.722 177.584 0.015 0.000 1.094 27 A CA -0.708 51.344 52.037 0.026 0.000 0.718 27 A CB 1.175 19.929 19.000 -0.411 0.000 1.307 27 A HN 0.365 nan 8.150 nan 0.000 0.408 28 I N 1.756 122.259 120.570 -0.111 0.000 2.330 28 I HA 0.293 4.448 4.170 -0.025 0.000 0.286 28 I C -1.026 174.997 176.117 -0.157 0.000 1.025 28 I CA -0.203 61.022 61.300 -0.125 0.000 1.197 28 I CB -0.148 37.727 38.000 -0.208 0.000 1.358 28 I HN 0.445 nan 8.210 nan 0.000 0.467 29 F N 6.641 126.624 119.950 0.056 0.000 2.456 29 F HA 0.384 4.884 4.527 -0.045 0.000 0.358 29 F C 0.397 176.226 175.800 0.049 0.000 1.095 29 F CA -0.162 57.870 58.000 0.053 0.000 1.216 29 F CB 0.731 39.749 39.000 0.029 0.000 1.125 29 F HN 0.201 nan 8.300 nan 0.000 0.549 30 L N 3.060 124.420 121.223 0.228 0.000 2.376 30 L HA 0.326 4.652 4.340 -0.025 0.000 0.275 30 L C -0.522 176.448 176.870 0.167 0.000 0.987 30 L CA -1.029 53.907 54.840 0.159 0.000 0.828 30 L CB 1.778 43.913 42.059 0.126 0.000 1.249 30 L HN 0.491 nan 8.230 nan 0.000 0.409 31 D N 1.820 122.298 120.400 0.131 0.000 2.368 31 D HA 0.104 4.729 4.640 -0.025 0.000 0.240 31 D C 0.700 177.071 176.300 0.118 0.000 1.169 31 D CA 0.247 54.316 54.000 0.115 0.000 0.906 31 D CB 1.431 42.276 40.800 0.076 0.000 1.187 31 D HN 0.456 nan 8.370 nan 0.000 0.435 32 R N 0.995 121.568 120.500 0.121 0.000 1.970 32 R HA 0.079 4.404 4.340 -0.025 0.000 0.200 32 R C -0.232 176.085 176.300 0.029 0.000 1.457 32 R CA -0.199 55.973 56.100 0.120 0.000 1.139 32 R CB -0.056 30.361 30.300 0.195 0.000 0.977 32 R HN 0.599 nan 8.270 nan 0.000 0.477 33 D N 0.289 120.695 120.400 0.009 0.000 2.487 33 D HA 0.075 4.701 4.640 -0.025 0.000 0.243 33 D C 0.600 176.856 176.300 -0.072 0.000 1.154 33 D CA 1.497 55.451 54.000 -0.077 0.000 0.876 33 D CB 0.920 41.687 40.800 -0.056 0.000 1.161 33 D HN 0.768 nan 8.370 nan 0.000 0.478 34 G N 2.240 110.969 108.800 -0.117 0.000 2.176 34 G HA2 -0.308 3.637 3.960 -0.025 0.000 0.253 34 G HA3 -0.308 3.637 3.960 -0.025 0.000 0.253 34 G C 0.985 175.858 174.900 -0.045 0.000 0.979 34 G CA 0.718 45.768 45.100 -0.084 0.000 0.641 34 G HN 0.557 nan 8.290 nan 0.000 0.530 35 T N -0.992 113.545 114.554 -0.029 0.000 3.176 35 T HA 0.375 4.710 4.350 -0.025 0.000 0.259 35 T C 2.205 176.923 174.700 0.031 0.000 0.978 35 T CA 0.895 63.002 62.100 0.012 0.000 1.050 35 T CB 0.249 69.140 68.868 0.038 0.000 1.136 35 T HN 0.184 nan 8.240 nan 0.000 0.465 36 I N 1.832 122.422 120.570 0.035 0.000 2.947 36 I HA 0.200 4.355 4.170 -0.025 0.000 0.263 36 I C 0.603 176.708 176.117 -0.019 0.000 1.130 36 I CA 0.208 61.568 61.300 0.100 0.000 1.448 36 I CB 0.276 38.392 38.000 0.193 0.000 1.222 36 I HN 0.274 nan 8.210 nan 0.000 0.453 37 N N 0.835 119.375 118.700 -0.267 0.000 2.362 37 N HA 0.252 4.978 4.740 -0.025 0.000 0.299 37 N C -0.710 174.544 175.510 -0.425 0.000 1.170 37 N CA -0.453 52.242 53.050 -0.592 0.000 0.825 37 N CB 2.139 39.734 38.487 -1.486 0.000 1.299 37 N HN -0.230 nan 8.380 nan 0.000 0.502 38 V N 0.939 120.587 119.914 -0.442 0.000 2.585 38 V HA -0.047 4.058 4.120 -0.025 0.000 0.296 38 V C 0.441 176.169 176.094 -0.609 0.000 1.035 38 V CA 0.060 62.088 62.300 -0.453 0.000 1.084 38 V CB 0.165 31.714 31.823 -0.458 0.000 0.953 38 V HN 0.708 nan 8.190 nan 0.000 0.483 39 D N 3.797 123.945 120.400 -0.419 0.000 2.402 39 D HA 0.087 4.712 4.640 -0.025 0.000 0.235 39 D C 0.788 176.918 176.300 -0.283 0.000 1.226 39 D CA -0.124 53.694 54.000 -0.303 0.000 0.918 39 D CB 0.236 40.936 40.800 -0.167 0.000 1.043 39 D HN 0.548 nan 8.370 nan 0.000 0.506 40 H N 2.553 121.571 119.070 -0.087 0.000 2.526 40 H HA 0.295 4.837 4.556 -0.024 0.000 0.274 40 H C 1.064 176.370 175.328 -0.037 0.000 0.999 40 H CA 0.478 56.490 56.048 -0.059 0.000 1.157 40 H CB 0.200 29.925 29.762 -0.062 0.000 1.407 40 H HN 0.609 nan 8.280 nan 0.000 0.568 41 G N 0.846 109.657 108.800 0.018 0.000 3.285 41 G HA2 -0.264 3.681 3.960 -0.025 0.000 0.685 41 G HA3 -0.264 3.681 3.960 -0.025 0.000 0.685 41 G C -0.750 174.207 174.900 0.095 0.000 0.938 41 G CA -0.451 44.620 45.100 -0.048 0.000 0.778 41 G HN 0.346 nan 8.290 nan 0.000 0.515 42 Y N -2.258 118.136 120.300 0.157 0.000 3.108 42 Y HA -0.206 4.329 4.550 -0.025 0.000 0.208 42 Y C 1.560 177.580 175.900 0.200 0.000 1.245 42 Y CA 0.498 58.769 58.100 0.286 0.000 1.171 42 Y CB -1.925 36.726 38.460 0.318 0.000 1.331 42 Y HN 0.933 nan 8.280 nan 0.000 0.534 43 V N 2.861 122.881 119.914 0.177 0.000 2.470 43 V HA 0.067 4.172 4.120 -0.025 0.000 0.276 43 V C 1.205 177.214 176.094 -0.142 0.000 1.040 43 V CA 0.883 63.191 62.300 0.014 0.000 1.008 43 V CB 0.687 32.495 31.823 -0.026 0.000 0.990 43 V HN 0.684 nan 8.190 nan 0.000 0.477 44 H N 2.311 121.159 119.070 -0.371 0.000 3.650 44 H HA 0.359 4.900 4.556 -0.025 0.000 0.260 44 H C -0.206 174.933 175.328 -0.315 0.000 1.194 44 H CA -0.507 55.195 56.048 -0.576 0.000 1.135 44 H CB 0.890 29.870 29.762 -1.304 0.000 1.612 44 H HN 0.517 nan 8.280 nan 0.000 0.703 45 E N 1.494 121.338 120.200 -0.593 0.000 2.179 45 E HA 0.261 4.596 4.350 -0.025 0.000 0.275 45 E C 1.099 177.477 176.600 -0.372 0.000 0.945 45 E CA -0.670 55.456 56.400 -0.457 0.000 0.792 45 E CB 2.861 32.282 29.700 -0.465 0.000 1.125 45 E HN 0.161 nan 8.360 nan 0.000 0.397 46 I N 1.458 121.743 120.570 -0.475 0.000 2.194 46 I HA -0.328 3.827 4.170 -0.025 0.000 0.246 46 I C 1.742 177.562 176.117 -0.494 0.000 1.093 46 I CA 1.663 62.506 61.300 -0.761 0.000 1.355 46 I CB -0.127 37.293 38.000 -0.967 0.000 1.046 46 I HN 0.484 nan 8.210 nan 0.000 0.413 47 D N -0.536 119.675 120.400 -0.315 0.000 2.363 47 D HA -0.133 4.492 4.640 -0.025 0.000 0.226 47 D C 1.199 177.423 176.300 -0.128 0.000 1.020 47 D CA 0.673 54.563 54.000 -0.184 0.000 0.892 47 D CB -0.526 40.189 40.800 -0.142 0.000 0.900 47 D HN 0.289 nan 8.370 nan 0.000 0.531 48 N N -0.645 117.970 118.700 -0.141 0.000 2.184 48 N HA 0.084 4.809 4.740 -0.025 0.000 0.206 48 N C -0.814 174.705 175.510 0.014 0.000 1.151 48 N CA -0.321 52.691 53.050 -0.064 0.000 0.878 48 N CB 0.299 38.724 38.487 -0.104 0.000 1.014 48 N HN 0.177 nan 8.380 nan 0.000 0.512 49 F N 2.236 122.065 119.950 -0.203 0.000 2.413 49 F HA 0.194 4.705 4.527 -0.026 0.000 0.359 49 F C 0.344 176.072 175.800 -0.120 0.000 1.122 49 F CA -0.524 57.352 58.000 -0.207 0.000 1.160 49 F CB 0.606 39.401 39.000 -0.342 0.000 1.146 49 F HN -0.133 nan 8.300 nan 0.000 0.514 50 E N 7.078 127.125 120.200 -0.255 0.000 2.235 50 E HA 0.224 4.559 4.350 -0.025 0.000 0.252 50 E C -1.310 175.200 176.600 -0.150 0.000 0.886 50 E CA -0.778 55.595 56.400 -0.044 0.000 0.767 50 E CB 0.681 30.394 29.700 0.022 0.000 1.205 50 E HN 0.469 nan 8.360 nan 0.000 0.421 51 F N 4.108 124.138 119.950 0.134 0.000 2.578 51 F HA 0.118 4.629 4.527 -0.026 0.000 0.381 51 F C 0.991 176.806 175.800 0.025 0.000 1.069 51 F CA 0.129 58.189 58.000 0.101 0.000 1.231 51 F CB 0.299 39.410 39.000 0.184 0.000 1.086 51 F HN 0.433 nan 8.300 nan 0.000 0.564 52 I N 3.992 124.659 120.570 0.162 0.000 2.752 52 I HA -0.092 4.063 4.170 -0.025 0.000 0.287 52 I C 0.279 176.464 176.117 0.113 0.000 1.188 52 I CA -0.103 61.249 61.300 0.088 0.000 1.427 52 I CB 0.146 38.171 38.000 0.041 0.000 1.365 52 I HN 0.446 nan 8.210 nan 0.000 0.585 53 D N 5.457 125.901 120.400 0.073 0.000 2.531 53 D HA 0.094 4.719 4.640 -0.025 0.000 0.239 53 D C 1.099 177.426 176.300 0.045 0.000 1.144 53 D CA 1.284 55.319 54.000 0.059 0.000 0.869 53 D CB 0.773 41.597 40.800 0.040 0.000 1.160 53 D HN 0.891 nan 8.370 nan 0.000 0.484 54 G N 1.112 109.931 108.800 0.033 0.000 2.205 54 G HA2 -0.369 3.577 3.960 -0.025 0.000 0.261 54 G HA3 -0.369 3.577 3.960 -0.025 0.000 0.261 54 G C 1.198 176.106 174.900 0.013 0.000 0.980 54 G CA 0.648 45.757 45.100 0.014 0.000 0.632 54 G HN 0.625 nan 8.290 nan 0.000 0.533 55 V N -1.044 118.893 119.914 0.038 0.000 2.453 55 V HA 0.116 4.221 4.120 -0.025 0.000 0.247 55 V C 2.524 178.623 176.094 0.008 0.000 1.048 55 V CA 1.987 64.316 62.300 0.047 0.000 1.049 55 V CB -0.614 31.278 31.823 0.116 0.000 0.672 55 V HN 0.465 nan 8.190 nan 0.000 0.457 56 I N 0.893 121.432 120.570 -0.052 0.000 2.179 56 I HA -0.172 3.983 4.170 -0.025 0.000 0.242 56 I C 2.482 178.549 176.117 -0.084 0.000 1.088 56 I CA 2.078 63.296 61.300 -0.137 0.000 1.357 56 I CB -0.585 37.237 38.000 -0.296 0.000 1.051 56 I HN 0.296 nan 8.210 nan 0.000 0.409 57 D N 1.183 121.547 120.400 -0.061 0.000 2.117 57 D HA -0.146 4.479 4.640 -0.025 0.000 0.197 57 D C 2.252 178.537 176.300 -0.025 0.000 0.987 57 D CA 1.523 55.499 54.000 -0.040 0.000 0.829 57 D CB -0.270 40.512 40.800 -0.029 0.000 0.961 57 D HN 0.332 nan 8.370 nan 0.000 0.460 58 A N 0.700 123.509 122.820 -0.019 0.000 1.883 58 A HA -0.202 4.103 4.320 -0.025 0.000 0.217 58 A C 2.284 179.859 177.584 -0.017 0.000 1.186 58 A CA 1.616 53.644 52.037 -0.015 0.000 0.624 58 A CB -0.640 18.354 19.000 -0.010 0.000 0.822 58 A HN 0.158 nan 8.150 nan 0.000 0.444 59 M N -1.588 118.003 119.600 -0.015 0.000 2.159 59 M HA -0.149 4.317 4.480 -0.025 0.000 0.263 59 M C 2.389 178.686 176.300 -0.004 0.000 1.063 59 M CA 1.869 57.163 55.300 -0.010 0.000 1.110 59 M CB -0.254 32.345 32.600 -0.002 0.000 1.374 59 M HN 0.523 nan 8.290 nan 0.000 0.411 60 R N 0.313 120.804 120.500 -0.016 0.000 2.081 60 R HA -0.221 4.104 4.340 -0.025 0.000 0.235 60 R C 1.965 178.270 176.300 0.007 0.000 1.131 60 R CA 1.878 57.971 56.100 -0.012 0.000 0.960 60 R CB -0.084 30.200 30.300 -0.027 0.000 0.856 60 R HN 0.185 nan 8.270 nan 0.000 0.436 61 E N 0.508 120.713 120.200 0.009 0.000 2.106 61 E HA -0.111 4.224 4.350 -0.025 0.000 0.192 61 E C 1.902 178.537 176.600 0.060 0.000 0.984 61 E CA 1.126 57.540 56.400 0.024 0.000 0.806 61 E CB -0.160 29.549 29.700 0.015 0.000 0.750 61 E HN 0.420 nan 8.360 nan 0.000 0.458 62 L N 0.247 121.504 121.223 0.057 0.000 2.083 62 L HA -0.159 4.167 4.340 -0.025 0.000 0.209 62 L C 2.347 179.345 176.870 0.213 0.000 1.083 62 L CA 1.030 55.946 54.840 0.127 0.000 0.752 62 L CB -0.401 41.654 42.059 -0.008 0.000 0.899 62 L HN 0.038 nan 8.230 nan 0.000 0.433 63 K N 0.384 120.849 120.400 0.108 0.000 2.057 63 K HA -0.184 4.121 4.320 -0.025 0.000 0.206 63 K C 2.052 178.687 176.600 0.059 0.000 1.050 63 K CA 1.166 57.502 56.287 0.082 0.000 0.935 63 K CB -0.242 32.280 32.500 0.038 0.000 0.715 63 K HN 0.234 nan 8.250 nan 0.000 0.439 64 K N 0.668 121.097 120.400 0.048 0.000 2.097 64 K HA -0.032 4.273 4.320 -0.025 0.000 0.206 64 K C 1.959 178.574 176.600 0.025 0.000 1.049 64 K CA 1.130 57.434 56.287 0.028 0.000 0.933 64 K CB 0.005 32.519 32.500 0.023 0.000 0.717 64 K HN 0.050 nan 8.250 nan 0.000 0.442 65 M N -0.840 118.800 119.600 0.068 0.000 2.659 65 M HA 0.034 4.499 4.480 -0.025 0.000 0.243 65 M C 0.868 177.090 176.300 -0.130 0.000 1.111 65 M CA 0.979 56.304 55.300 0.043 0.000 1.070 65 M CB 0.708 33.434 32.600 0.210 0.000 1.525 65 M HN 0.466 nan 8.290 nan 0.000 0.517 66 G N 0.024 108.765 108.800 -0.097 0.000 2.159 66 G HA2 -0.219 3.726 3.960 -0.025 0.000 0.227 66 G HA3 -0.219 3.726 3.960 -0.025 0.000 0.227 66 G C -0.148 174.605 174.900 -0.245 0.000 0.986 66 G CA -0.712 44.276 45.100 -0.187 0.000 0.651 66 G HN 0.349 nan 8.290 nan 0.000 0.523 67 F N 1.585 121.534 119.950 -0.002 0.000 2.384 67 F HA 0.688 5.190 4.527 -0.042 0.000 0.338 67 F C 0.988 176.772 175.800 -0.026 0.000 1.103 67 F CA -0.086 57.909 58.000 -0.008 0.000 1.157 67 F CB 1.296 40.287 39.000 -0.015 0.000 1.167 67 F HN 0.287 nan 8.300 nan 0.000 0.529 68 A N 4.016 126.923 122.820 0.145 0.000 2.371 68 A HA 0.642 4.948 4.320 -0.025 0.000 0.257 68 A C -0.696 176.904 177.584 0.025 0.000 1.089 68 A CA -0.466 51.605 52.037 0.057 0.000 0.794 68 A CB 0.201 19.210 19.000 0.014 0.000 1.029 68 A HN 0.778 nan 8.150 nan 0.000 0.488 69 L N 2.253 123.481 121.223 0.008 0.000 2.333 69 L HA 0.574 4.899 4.340 -0.025 0.000 0.280 69 L C -1.068 175.800 176.870 -0.004 0.000 1.004 69 L CA -0.725 54.108 54.840 -0.012 0.000 0.820 69 L CB 1.835 43.906 42.059 0.019 0.000 1.247 69 L HN 0.398 nan 8.230 nan 0.000 0.416 70 V N 3.938 123.831 119.914 -0.034 0.000 2.524 70 V HA 0.302 4.407 4.120 -0.025 0.000 0.297 70 V C -0.017 176.187 176.094 0.184 0.000 1.035 70 V CA -0.670 61.676 62.300 0.077 0.000 0.867 70 V CB 2.238 34.054 31.823 -0.012 0.000 1.004 70 V HN 0.408 nan 8.190 nan 0.000 0.426 71 V N 5.763 125.820 119.914 0.239 0.000 2.530 71 V HA 0.406 4.511 4.120 -0.025 0.000 0.282 71 V C 0.085 176.387 176.094 0.346 0.000 1.048 71 V CA -0.186 62.272 62.300 0.263 0.000 0.997 71 V CB 1.652 33.618 31.823 0.239 0.000 0.987 71 V HN 0.775 nan 8.190 nan 0.000 0.477 72 V N 1.898 121.992 119.914 0.301 0.000 2.419 72 V HA 0.769 4.874 4.120 -0.025 0.000 0.287 72 V C -0.445 175.782 176.094 0.221 0.000 1.017 72 V CA -0.256 62.211 62.300 0.278 0.000 0.844 72 V CB 1.425 33.369 31.823 0.202 0.000 1.011 72 V HN 0.840 nan 8.190 nan 0.000 0.429 73 T N 3.540 118.243 114.554 0.248 0.000 2.928 73 T HA 0.494 4.829 4.350 -0.025 0.000 0.296 73 T C -0.584 174.218 174.700 0.170 0.000 1.000 73 T CA -0.444 61.782 62.100 0.211 0.000 0.989 73 T CB 1.271 70.299 68.868 0.267 0.000 1.005 73 T HN 0.761 nan 8.240 nan 0.000 0.442 74 N N 4.115 122.886 118.700 0.119 0.000 2.497 74 N HA 0.268 4.994 4.740 -0.025 0.000 0.268 74 N C -0.296 175.265 175.510 0.086 0.000 1.171 74 N CA -0.089 53.015 53.050 0.090 0.000 0.948 74 N CB 0.819 39.354 38.487 0.079 0.000 1.069 74 N HN 0.530 nan 8.380 nan 0.000 0.460 75 Q N 0.631 120.448 119.800 0.029 0.000 3.075 75 Q HA 0.125 4.450 4.340 -0.025 0.000 0.318 75 Q C 0.324 176.289 176.000 -0.059 0.000 0.907 75 Q CA -0.130 55.679 55.803 0.011 0.000 0.882 75 Q CB 0.352 28.959 28.738 -0.218 0.000 1.386 75 Q HN 0.698 nan 8.270 nan 0.000 0.408 76 S N -1.809 113.925 115.700 0.057 0.000 2.515 76 S HA -0.057 4.398 4.470 -0.025 0.000 0.231 76 S C 1.707 176.262 174.600 -0.075 0.000 0.987 76 S CA 0.872 59.101 58.200 0.048 0.000 0.936 76 S CB 0.012 63.343 63.200 0.218 0.000 0.766 76 S HN 0.530 nan 8.310 nan 0.000 0.528 77 G N 2.062 110.824 108.800 -0.062 0.000 2.462 77 G HA2 -0.083 3.863 3.960 -0.025 0.000 0.220 77 G HA3 -0.083 3.863 3.960 -0.025 0.000 0.220 77 G C 1.264 175.561 174.900 -1.006 0.000 1.121 77 G CA 0.908 45.670 45.100 -0.562 0.000 0.758 77 G HN 0.595 nan 8.290 nan 0.000 0.559 78 I N 1.232 121.231 120.570 -0.951 0.000 2.133 78 I HA -0.161 3.994 4.170 -0.025 0.000 0.238 78 I C 3.284 179.121 176.117 -0.466 0.000 1.074 78 I CA 1.070 61.877 61.300 -0.822 0.000 1.342 78 I CB -0.310 37.187 38.000 -0.838 0.000 1.053 78 I HN 0.224 nan 8.210 nan 0.000 0.404 79 A N 0.650 123.281 122.820 -0.315 0.000 1.978 79 A HA -0.260 4.046 4.320 -0.025 0.000 0.220 79 A C 2.307 179.835 177.584 -0.094 0.000 1.170 79 A CA 2.005 54.019 52.037 -0.038 0.000 0.636 79 A CB -0.575 18.479 19.000 0.090 0.000 0.810 79 A HN 0.345 nan 8.150 nan 0.000 0.448 80 R N -1.073 119.286 120.500 -0.235 0.000 2.193 80 R HA 0.147 4.472 4.340 -0.025 0.000 0.213 80 R C 1.298 177.446 176.300 -0.254 0.000 1.055 80 R CA 1.318 57.262 56.100 -0.259 0.000 0.995 80 R CB -0.426 29.656 30.300 -0.362 0.000 0.893 80 R HN 0.864 nan 8.270 nan 0.000 0.459 81 G N 0.136 108.761 108.800 -0.292 0.000 2.157 81 G HA2 -0.261 3.685 3.960 -0.025 0.000 0.248 81 G HA3 -0.261 3.685 3.960 -0.025 0.000 0.248 81 G C 0.733 175.460 174.900 -0.289 0.000 0.979 81 G CA 0.428 45.389 45.100 -0.232 0.000 0.650 81 G HN 0.262 nan 8.290 nan 0.000 0.529 82 K N -0.605 119.521 120.400 -0.457 0.000 2.148 82 K HA 0.147 4.452 4.320 -0.025 0.000 0.204 82 K C 0.950 177.392 176.600 -0.263 0.000 1.050 82 K CA 1.752 57.798 56.287 -0.401 0.000 0.942 82 K CB -0.250 31.852 32.500 -0.663 0.000 0.724 82 K HN 1.042 nan 8.250 nan 0.000 0.446 83 F N -1.993 117.719 119.950 -0.396 0.000 2.719 83 F HA 0.300 4.811 4.527 -0.026 0.000 0.309 83 F C -0.342 175.333 175.800 -0.209 0.000 1.138 83 F CA -1.532 56.221 58.000 -0.412 0.000 0.943 83 F CB 0.564 39.081 39.000 -0.805 0.000 1.304 83 F HN -0.161 nan 8.300 nan 0.000 0.445 84 T N -2.625 111.973 114.554 0.072 0.000 2.847 84 T HA 0.284 4.619 4.350 -0.025 0.000 0.279 84 T C 0.634 175.408 174.700 0.124 0.000 0.984 84 T CA 0.097 62.227 62.100 0.049 0.000 0.988 84 T CB 1.660 70.581 68.868 0.089 0.000 1.040 84 T HN 0.953 nan 8.240 nan 0.000 0.528 85 E N 0.148 120.396 120.200 0.079 0.000 2.150 85 E HA -0.066 4.269 4.350 -0.025 0.000 0.193 85 E C 2.309 179.019 176.600 0.183 0.000 0.985 85 E CA 0.917 57.384 56.400 0.111 0.000 0.814 85 E CB -0.495 29.294 29.700 0.147 0.000 0.752 85 E HN 0.780 nan 8.360 nan 0.000 0.466 86 A N 0.795 123.707 122.820 0.153 0.000 1.877 86 A HA -0.267 4.038 4.320 -0.025 0.000 0.216 86 A C 2.053 179.705 177.584 0.114 0.000 1.186 86 A CA 1.644 53.754 52.037 0.121 0.000 0.620 86 A CB -0.541 18.518 19.000 0.099 0.000 0.822 86 A HN 0.291 nan 8.150 nan 0.000 0.443 87 Q N -1.988 117.903 119.800 0.152 0.000 2.124 87 Q HA -0.158 4.168 4.340 -0.025 0.000 0.202 87 Q C 1.893 177.969 176.000 0.127 0.000 0.977 87 Q CA 1.599 57.489 55.803 0.146 0.000 0.850 87 Q CB -0.283 28.584 28.738 0.215 0.000 0.901 87 Q HN 0.762 nan 8.270 nan 0.000 0.429 88 F N 1.779 121.771 119.950 0.071 0.000 2.186 88 F HA -0.151 4.360 4.527 -0.026 0.000 0.299 88 F C 1.779 177.523 175.800 -0.093 0.000 1.090 88 F CA 1.380 59.369 58.000 -0.018 0.000 1.307 88 F CB 0.088 39.063 39.000 -0.042 0.000 1.019 88 F HN 0.018 nan 8.300 nan 0.000 0.489 89 E N -0.569 119.554 120.200 -0.130 0.000 2.072 89 E HA -0.163 4.173 4.350 -0.025 0.000 0.191 89 E C 2.157 178.656 176.600 -0.168 0.000 0.985 89 E CA 1.680 57.962 56.400 -0.197 0.000 0.801 89 E CB -0.501 29.192 29.700 -0.013 0.000 0.750 89 E HN 0.351 nan 8.360 nan 0.000 0.452 90 T N 2.022 116.528 114.554 -0.080 0.000 2.684 90 T HA -0.175 4.160 4.350 -0.025 0.000 0.267 90 T C 1.880 176.539 174.700 -0.069 0.000 1.036 90 T CA 1.165 63.241 62.100 -0.039 0.000 1.148 90 T CB -0.287 68.570 68.868 -0.019 0.000 0.863 90 T HN 0.041 nan 8.240 nan 0.000 0.436 91 L N 0.830 121.953 121.223 -0.167 0.000 2.056 91 L HA -0.038 4.287 4.340 -0.025 0.000 0.207 91 L C 2.458 179.206 176.870 -0.202 0.000 1.078 91 L CA 1.867 56.583 54.840 -0.207 0.000 0.749 91 L CB -1.172 40.735 42.059 -0.253 0.000 0.901 91 L HN 0.176 nan 8.230 nan 0.000 0.433 92 T N -0.665 113.644 114.554 -0.408 0.000 2.777 92 T HA -0.195 4.140 4.350 -0.025 0.000 0.266 92 T C 1.709 176.294 174.700 -0.192 0.000 1.040 92 T CA 1.452 63.304 62.100 -0.414 0.000 1.141 92 T CB -0.154 68.276 68.868 -0.729 0.000 0.868 92 T HN 0.521 nan 8.240 nan 0.000 0.444 93 E N -0.260 119.869 120.200 -0.118 0.000 2.058 93 E HA -0.207 4.128 4.350 -0.025 0.000 0.194 93 E C 2.031 178.710 176.600 0.130 0.000 0.997 93 E CA 1.367 57.759 56.400 -0.013 0.000 0.801 93 E CB -0.255 29.493 29.700 0.079 0.000 0.746 93 E HN 0.688 nan 8.360 nan 0.000 0.450 94 W N 1.157 122.446 121.300 -0.018 0.000 2.338 94 W HA -0.221 4.424 4.660 -0.025 0.000 0.304 94 W C 2.323 178.822 176.519 -0.034 0.000 1.212 94 W CA 2.158 59.515 57.345 0.020 0.000 1.264 94 W CB -0.258 29.144 29.460 -0.096 0.000 1.142 94 W HN 0.089 nan 8.180 nan 0.000 0.512 95 M N 0.418 120.022 119.600 0.008 0.000 2.117 95 M HA -0.222 4.243 4.480 -0.025 0.000 0.262 95 M C 1.809 178.005 176.300 -0.173 0.000 1.065 95 M CA 2.594 57.763 55.300 -0.218 0.000 1.114 95 M CB -0.667 31.815 32.600 -0.196 0.000 1.361 95 M HN 0.014 nan 8.290 nan 0.000 0.408 96 D N -0.677 119.628 120.400 -0.159 0.000 2.097 96 D HA -0.196 4.429 4.640 -0.025 0.000 0.195 96 D C 1.560 177.708 176.300 -0.253 0.000 0.989 96 D CA 1.795 55.666 54.000 -0.216 0.000 0.827 96 D CB -0.347 40.270 40.800 -0.305 0.000 0.966 96 D HN 0.536 nan 8.370 nan 0.000 0.456 97 W N 0.635 121.816 121.300 -0.198 0.000 2.355 97 W HA -0.106 4.541 4.660 -0.022 0.000 0.309 97 W C 2.976 179.326 176.519 -0.281 0.000 1.206 97 W CA 1.124 58.343 57.345 -0.211 0.000 1.284 97 W CB -0.379 28.955 29.460 -0.210 0.000 1.145 97 W HN -0.112 nan 8.180 nan 0.000 0.502 98 S N 0.735 116.310 115.700 -0.207 0.000 2.370 98 S HA -0.196 4.259 4.470 -0.025 0.000 0.226 98 S C 1.773 176.232 174.600 -0.235 0.000 1.033 98 S CA 1.357 59.352 58.200 -0.341 0.000 1.011 98 S CB -0.721 62.079 63.200 -0.667 0.000 0.852 98 S HN 0.193 nan 8.310 nan 0.000 0.457 99 L N 1.101 122.208 121.223 -0.192 0.000 2.027 99 L HA -0.076 4.250 4.340 -0.025 0.000 0.206 99 L C 2.870 179.675 176.870 -0.109 0.000 1.074 99 L CA 1.165 55.909 54.840 -0.162 0.000 0.745 99 L CB -0.769 41.236 42.059 -0.089 0.000 0.898 99 L HN 0.327 nan 8.230 nan 0.000 0.433 100 A N -0.032 122.736 122.820 -0.087 0.000 1.940 100 A HA -0.319 3.987 4.320 -0.025 0.000 0.219 100 A C 1.930 179.511 177.584 -0.006 0.000 1.176 100 A CA 2.308 54.313 52.037 -0.054 0.000 0.631 100 A CB -0.735 18.211 19.000 -0.090 0.000 0.814 100 A HN 0.498 nan 8.150 nan 0.000 0.446 101 D N -1.460 118.948 120.400 0.013 0.000 2.312 101 D HA -0.061 4.565 4.640 -0.025 0.000 0.211 101 D C 1.634 177.911 176.300 -0.039 0.000 0.964 101 D CA 0.588 54.594 54.000 0.010 0.000 0.877 101 D CB 0.066 40.869 40.800 0.005 0.000 0.924 101 D HN 0.155 nan 8.370 nan 0.000 0.515 102 R N 0.601 121.056 120.500 -0.075 0.000 2.515 102 R HA 0.089 4.414 4.340 -0.025 0.000 0.294 102 R C -0.298 175.962 176.300 -0.066 0.000 1.021 102 R CA 0.010 56.057 56.100 -0.087 0.000 1.081 102 R CB -0.090 30.123 30.300 -0.144 0.000 1.263 102 R HN 0.229 nan 8.270 nan 0.000 0.557 103 D N 0.573 120.946 120.400 -0.046 0.000 2.772 103 D HA -0.138 4.487 4.640 -0.025 0.000 0.233 103 D C -0.825 175.452 176.300 -0.038 0.000 1.143 103 D CA 0.740 54.720 54.000 -0.034 0.000 0.700 103 D CB -0.831 39.953 40.800 -0.025 0.000 1.076 103 D HN -0.022 nan 8.370 nan 0.000 0.430 104 V N 1.372 121.255 119.914 -0.052 0.000 2.326 104 V HA 0.196 4.301 4.120 -0.025 0.000 0.281 104 V C 0.080 176.147 176.094 -0.046 0.000 1.015 104 V CA -0.616 61.657 62.300 -0.045 0.000 0.823 104 V CB 1.954 33.743 31.823 -0.057 0.000 1.009 104 V HN 0.010 nan 8.190 nan 0.000 0.436 105 D N 5.153 125.533 120.400 -0.034 0.000 2.473 105 D HA 0.355 4.980 4.640 -0.025 0.000 0.226 105 D C 0.002 176.288 176.300 -0.025 0.000 1.089 105 D CA -0.269 53.705 54.000 -0.044 0.000 0.883 105 D CB 0.847 41.623 40.800 -0.039 0.000 1.029 105 D HN 0.391 nan 8.370 nan 0.000 0.517 106 L N 3.393 124.599 121.223 -0.027 0.000 2.499 106 L HA 0.080 4.405 4.340 -0.025 0.000 0.273 106 L C 1.461 178.340 176.870 0.015 0.000 1.195 106 L CA 0.075 54.918 54.840 0.004 0.000 0.882 106 L CB 0.688 42.754 42.059 0.012 0.000 1.133 106 L HN 0.393 nan 8.230 nan 0.000 0.483 107 D N 2.177 122.603 120.400 0.045 0.000 2.289 107 D HA 0.084 4.709 4.640 -0.025 0.000 0.207 107 D C 0.740 177.119 176.300 0.131 0.000 0.966 107 D CA 0.623 54.668 54.000 0.075 0.000 0.868 107 D CB 0.781 41.624 40.800 0.072 0.000 0.943 107 D HN 0.723 nan 8.370 nan 0.000 0.514 108 G N 0.402 109.286 108.800 0.141 0.000 2.702 108 G HA2 0.517 4.463 3.960 -0.025 0.000 0.296 108 G HA3 0.517 4.463 3.960 -0.025 0.000 0.296 108 G C -1.666 173.346 174.900 0.187 0.000 1.463 108 G CA -0.643 44.571 45.100 0.190 0.000 0.890 108 G HN -0.010 nan 8.290 nan 0.000 0.534 109 I N 1.273 121.867 120.570 0.041 0.000 2.468 109 I HA 0.389 4.544 4.170 -0.025 0.000 0.284 109 I C -1.253 174.883 176.117 0.032 0.000 1.038 109 I CA -0.576 60.803 61.300 0.130 0.000 1.083 109 I CB 1.724 39.778 38.000 0.089 0.000 1.223 109 I HN 0.458 nan 8.210 nan 0.000 0.443 110 Y N 5.968 126.408 120.300 0.234 0.000 2.468 110 Y HA 0.676 5.215 4.550 -0.018 0.000 0.342 110 Y C -0.541 175.535 175.900 0.293 0.000 1.021 110 Y CA -0.856 57.364 58.100 0.200 0.000 1.079 110 Y CB 1.993 40.524 38.460 0.118 0.000 1.226 110 Y HN 0.493 nan 8.280 nan 0.000 0.460 111 Y N -0.398 120.025 120.300 0.205 0.000 2.571 111 Y HA 0.637 5.172 4.550 -0.025 0.000 0.341 111 Y C -1.406 174.476 175.900 -0.031 0.000 1.076 111 Y CA -2.032 56.105 58.100 0.062 0.000 1.029 111 Y CB 1.004 39.414 38.460 -0.083 0.000 1.308 111 Y HN 0.738 nan 8.280 nan 0.000 0.461 112 C N 5.719 125.007 119.300 -0.021 0.000 2.293 112 C HA 0.602 5.047 4.460 -0.025 0.000 0.323 112 C C -2.017 172.870 174.990 -0.173 0.000 1.240 112 C CA -2.196 56.746 59.018 -0.128 0.000 1.497 112 C CB 0.968 28.732 27.740 0.040 0.000 2.171 112 C HN 0.766 nan 8.230 nan 0.000 0.465 113 P HA 0.137 nan 4.420 nan 0.000 0.257 113 P C -0.122 176.943 177.300 -0.392 0.000 1.281 113 P CA 0.382 63.190 63.100 -0.487 0.000 0.826 113 P CB -0.207 31.037 31.700 -0.760 0.000 1.237 114 H N -0.407 118.662 119.070 -0.001 0.000 2.488 114 H HA 0.515 5.055 4.556 -0.026 0.000 0.347 114 H C 0.192 175.603 175.328 0.138 0.000 1.174 114 H CA -0.081 56.022 56.048 0.092 0.000 1.307 114 H CB 0.843 30.653 29.762 0.080 0.000 1.517 114 H HN 0.037 nan 8.280 nan 0.000 0.554 115 H N 0.879 120.063 119.070 0.190 0.000 3.129 115 H HA 0.082 4.623 4.556 -0.024 0.000 0.342 115 H C -2.368 173.016 175.328 0.094 0.000 1.092 115 H CA -1.848 54.267 56.048 0.113 0.000 1.310 115 H CB 2.325 32.130 29.762 0.071 0.000 1.932 115 H HN 0.449 nan 8.280 nan 0.000 0.507 116 P HA -0.107 nan 4.420 nan 0.000 0.217 116 P C 0.516 177.894 177.300 0.129 0.000 1.148 116 P CA 1.357 64.469 63.100 0.020 0.000 0.828 116 P CB 0.358 32.020 31.700 -0.064 0.000 0.783 117 Q N -0.814 119.171 119.800 0.309 0.000 2.188 117 Q HA 0.250 4.575 4.340 -0.025 0.000 0.212 117 Q C 0.810 176.906 176.000 0.160 0.000 0.846 117 Q CA -0.435 55.501 55.803 0.220 0.000 0.989 117 Q CB 0.269 29.139 28.738 0.219 0.000 1.114 117 Q HN 0.116 nan 8.270 nan 0.000 0.488 118 G N 0.445 109.357 108.800 0.187 0.000 2.224 118 G HA2 -0.061 3.884 3.960 -0.025 0.000 0.239 118 G HA3 -0.061 3.884 3.960 -0.025 0.000 0.239 118 G C 0.550 175.482 174.900 0.054 0.000 1.240 118 G CA -0.161 45.004 45.100 0.108 0.000 0.896 118 G HN 0.197 nan 8.290 nan 0.000 0.496 119 S N 0.719 116.424 115.700 0.008 0.000 2.461 119 S HA -0.015 4.440 4.470 -0.025 0.000 0.228 119 S C 1.051 175.656 174.600 0.009 0.000 1.005 119 S CA 0.102 58.300 58.200 -0.003 0.000 0.942 119 S CB 0.307 63.487 63.200 -0.034 0.000 0.776 119 S HN 0.393 nan 8.310 nan 0.000 0.514 120 V N 2.963 122.899 119.914 0.036 0.000 2.385 120 V HA 0.229 4.334 4.120 -0.025 0.000 0.269 120 V C 1.315 177.437 176.094 0.046 0.000 1.043 120 V CA -0.330 62.005 62.300 0.058 0.000 0.906 120 V CB 1.280 33.187 31.823 0.140 0.000 0.995 120 V HN 0.141 nan 8.190 nan 0.000 0.467 121 E N 3.850 124.041 120.200 -0.015 0.000 2.049 121 E HA -0.248 4.087 4.350 -0.025 0.000 0.198 121 E C 1.984 178.523 176.600 -0.102 0.000 1.007 121 E CA 2.074 58.449 56.400 -0.041 0.000 0.809 121 E CB -0.107 29.561 29.700 -0.053 0.000 0.749 121 E HN 0.780 nan 8.360 nan 0.000 0.450 122 E N -1.689 118.364 120.200 -0.245 0.000 2.233 122 E HA -0.212 4.123 4.350 -0.025 0.000 0.199 122 E C 0.696 176.960 176.600 -0.560 0.000 1.004 122 E CA 1.238 57.338 56.400 -0.501 0.000 0.819 122 E CB -0.101 29.095 29.700 -0.839 0.000 0.738 122 E HN 0.325 nan 8.360 nan 0.000 0.478 123 F N -0.603 119.385 119.950 0.064 0.000 2.706 123 F HA 0.254 4.766 4.527 -0.025 0.000 0.313 123 F C 0.797 176.691 175.800 0.157 0.000 1.096 123 F CA -0.382 57.699 58.000 0.135 0.000 1.219 123 F CB 0.365 39.386 39.000 0.034 0.000 1.051 123 F HN -0.234 nan 8.300 nan 0.000 0.568 124 R N 3.184 123.802 120.500 0.195 0.000 2.291 124 R HA 0.316 4.641 4.340 -0.025 0.000 0.333 124 R C -0.623 175.729 176.300 0.086 0.000 1.082 124 R CA 0.312 56.496 56.100 0.141 0.000 0.948 124 R CB -0.149 30.199 30.300 0.080 0.000 1.009 124 R HN 0.498 nan 8.270 nan 0.000 0.460 125 Q N 1.211 121.059 119.800 0.080 0.000 2.903 125 Q HA 0.145 4.470 4.340 -0.025 0.000 0.277 125 Q C -1.635 174.340 176.000 -0.042 0.000 0.933 125 Q CA -1.028 54.767 55.803 -0.013 0.000 0.822 125 Q CB 0.768 29.454 28.738 -0.086 0.000 1.693 125 Q HN 0.222 nan 8.270 nan 0.000 0.447 126 V N 0.954 120.827 119.914 -0.068 0.000 3.051 126 V HA 0.500 4.605 4.120 -0.025 0.000 0.306 126 V C 0.579 176.572 176.094 -0.168 0.000 1.083 126 V CA 0.556 62.808 62.300 -0.081 0.000 1.104 126 V CB 0.815 32.601 31.823 -0.062 0.000 1.027 126 V HN 1.055 nan 8.190 nan 0.000 0.483 127 C N 1.274 120.468 119.300 -0.177 0.000 3.314 127 C HA 0.522 4.967 4.460 -0.025 0.000 0.344 127 C C 0.604 175.380 174.990 -0.358 0.000 1.461 127 C CA -0.677 58.180 59.018 -0.267 0.000 1.249 127 C CB 1.277 28.817 27.740 -0.334 0.000 1.632 127 C HN 0.684 nan 8.230 nan 0.000 0.452 128 D N -0.300 119.925 120.400 -0.292 0.000 2.354 128 D HA 0.076 4.702 4.640 -0.025 0.000 0.209 128 D C 1.677 177.905 176.300 -0.121 0.000 1.015 128 D CA 1.223 55.028 54.000 -0.325 0.000 0.867 128 D CB 0.169 40.857 40.800 -0.187 0.000 0.933 128 D HN 0.811 nan 8.370 nan 0.000 0.520 129 C N -0.546 118.754 119.300 0.001 0.000 3.070 129 C HA 0.386 4.832 4.460 -0.025 0.000 0.280 129 C C 1.230 176.303 174.990 0.138 0.000 1.264 129 C CA -0.855 58.212 59.018 0.081 0.000 1.690 129 C CB -0.884 26.909 27.740 0.089 0.000 2.049 129 C HN -0.080 nan 8.230 nan 0.000 0.636 130 R N 2.810 123.436 120.500 0.209 0.000 2.296 130 R HA 0.252 4.577 4.340 -0.025 0.000 0.323 130 R C -0.222 176.148 176.300 0.116 0.000 1.067 130 R CA 0.008 56.212 56.100 0.173 0.000 0.946 130 R CB 0.371 30.774 30.300 0.171 0.000 0.991 130 R HN 0.483 nan 8.270 nan 0.000 0.448 131 K N 5.830 126.258 120.400 0.046 0.000 2.527 131 K HA -0.006 4.299 4.320 -0.025 0.000 0.278 131 K C -1.611 174.931 176.600 -0.097 0.000 0.981 131 K CA -0.946 55.328 56.287 -0.021 0.000 1.009 131 K CB 0.551 33.046 32.500 -0.007 0.000 0.895 131 K HN 0.511 nan 8.250 nan 0.000 0.493 132 P HA -0.055 nan 4.420 nan 0.000 0.253 132 P C -0.568 176.640 177.300 -0.154 0.000 1.260 132 P CA 0.379 63.387 63.100 -0.153 0.000 0.800 132 P CB 0.202 31.808 31.700 -0.157 0.000 1.162 133 H N 2.323 121.368 119.070 -0.041 0.000 2.928 133 H HA 0.044 4.585 4.556 -0.027 0.000 0.338 133 H C -1.320 173.970 175.328 -0.064 0.000 1.047 133 H CA -0.949 55.070 56.048 -0.049 0.000 1.435 133 H CB 0.199 29.937 29.762 -0.040 0.000 1.428 133 H HN 0.172 nan 8.280 nan 0.000 0.590 134 P HA 0.032 nan 4.420 nan 0.000 0.257 134 P C 1.416 178.675 177.300 -0.070 0.000 1.281 134 P CA 0.356 63.424 63.100 -0.054 0.000 0.826 134 P CB 0.018 31.668 31.700 -0.082 0.000 1.237 135 G N 1.354 110.142 108.800 -0.020 0.000 2.529 135 G HA2 -0.307 3.638 3.960 -0.025 0.000 0.219 135 G HA3 -0.307 3.638 3.960 -0.025 0.000 0.219 135 G C 1.537 176.393 174.900 -0.073 0.000 1.177 135 G CA 1.014 46.090 45.100 -0.040 0.000 0.773 135 G HN 0.198 nan 8.290 nan 0.000 0.573 136 M N -0.493 119.067 119.600 -0.068 0.000 2.108 136 M HA -0.028 4.438 4.480 -0.025 0.000 0.261 136 M C 2.562 178.679 176.300 -0.306 0.000 1.066 136 M CA 1.070 56.292 55.300 -0.131 0.000 1.107 136 M CB -0.374 32.217 32.600 -0.014 0.000 1.356 136 M HN 0.167 nan 8.290 nan 0.000 0.406 137 L N -0.043 121.016 121.223 -0.273 0.000 2.093 137 L HA -0.157 4.168 4.340 -0.025 0.000 0.208 137 L C 2.210 178.916 176.870 -0.274 0.000 1.085 137 L CA 1.408 55.994 54.840 -0.423 0.000 0.755 137 L CB -0.762 40.902 42.059 -0.657 0.000 0.904 137 L HN 0.282 nan 8.230 nan 0.000 0.435 138 L N -1.843 119.265 121.223 -0.193 0.000 2.093 138 L HA -0.145 4.180 4.340 -0.025 0.000 0.208 138 L C 2.538 179.367 176.870 -0.068 0.000 1.085 138 L CA 0.853 55.628 54.840 -0.108 0.000 0.755 138 L CB -0.635 41.375 42.059 -0.081 0.000 0.904 138 L HN 0.182 nan 8.230 nan 0.000 0.435 139 S N 0.141 115.775 115.700 -0.111 0.000 2.368 139 S HA -0.131 4.324 4.470 -0.025 0.000 0.224 139 S C 2.236 176.819 174.600 -0.029 0.000 1.029 139 S CA 1.222 59.396 58.200 -0.044 0.000 0.988 139 S CB -0.225 62.968 63.200 -0.012 0.000 0.838 139 S HN 0.484 nan 8.310 nan 0.000 0.462 140 A N 1.928 124.569 122.820 -0.298 0.000 1.902 140 A HA -0.127 4.178 4.320 -0.025 0.000 0.217 140 A C 2.074 179.762 177.584 0.174 0.000 1.181 140 A CA 1.552 53.548 52.037 -0.069 0.000 0.623 140 A CB -0.590 18.354 19.000 -0.092 0.000 0.818 140 A HN 0.434 nan 8.150 nan 0.000 0.443 141 R N -0.262 120.320 120.500 0.137 0.000 2.083 141 R HA -0.197 4.128 4.340 -0.025 0.000 0.237 141 R C 1.329 177.683 176.300 0.090 0.000 1.137 141 R CA 2.086 58.262 56.100 0.127 0.000 0.951 141 R CB -0.441 29.893 30.300 0.056 0.000 0.851 141 R HN 0.457 nan 8.270 nan 0.000 0.434 142 D N -0.718 119.739 120.400 0.095 0.000 2.178 142 D HA -0.169 4.457 4.640 -0.025 0.000 0.202 142 D C 1.573 177.978 176.300 0.175 0.000 0.974 142 D CA 0.997 55.060 54.000 0.105 0.000 0.841 142 D CB -0.310 40.552 40.800 0.102 0.000 0.953 142 D HN 0.299 nan 8.370 nan 0.000 0.478 143 Y N 0.670 121.035 120.300 0.109 0.000 2.206 143 Y HA 0.043 4.577 4.550 -0.027 0.000 0.292 143 Y C 1.903 177.884 175.900 0.135 0.000 1.123 143 Y CA 1.115 59.297 58.100 0.137 0.000 1.142 143 Y CB -0.079 38.504 38.460 0.206 0.000 1.006 143 Y HN -0.136 nan 8.280 nan 0.000 0.518 144 L N -0.571 120.741 121.223 0.150 0.000 2.640 144 L HA 0.056 4.382 4.340 -0.025 0.000 0.230 144 L C 0.135 177.083 176.870 0.130 0.000 1.123 144 L CA 0.316 55.201 54.840 0.075 0.000 0.900 144 L CB -0.305 41.844 42.059 0.151 0.000 1.146 144 L HN 0.278 nan 8.230 nan 0.000 0.484 145 H N 1.220 120.301 119.070 0.018 0.000 2.680 145 H HA -0.157 4.389 4.556 -0.018 0.000 0.328 145 H C -0.270 175.080 175.328 0.036 0.000 1.139 145 H CA 0.197 56.256 56.048 0.019 0.000 1.124 145 H CB -1.058 28.697 29.762 -0.011 0.000 1.584 145 H HN 0.238 nan 8.280 nan 0.000 0.410 146 I N 1.880 122.464 120.570 0.023 0.000 2.472 146 I HA 0.009 4.164 4.170 -0.025 0.000 0.290 146 I C 1.021 177.147 176.117 0.015 0.000 1.016 146 I CA -0.179 61.159 61.300 0.063 0.000 1.348 146 I CB 0.886 38.968 38.000 0.137 0.000 1.417 146 I HN 0.250 nan 8.210 nan 0.000 0.521 147 D N 7.157 127.588 120.400 0.051 0.000 2.453 147 D HA 0.091 4.717 4.640 -0.025 0.000 0.223 147 D C 0.972 177.311 176.300 0.066 0.000 1.183 147 D CA -0.262 53.760 54.000 0.036 0.000 0.933 147 D CB 0.749 41.578 40.800 0.048 0.000 1.038 147 D HN 0.344 nan 8.370 nan 0.000 0.513 148 M N 2.319 121.952 119.600 0.054 0.000 2.108 148 M HA -0.143 4.322 4.480 -0.025 0.000 0.261 148 M C 2.053 178.364 176.300 0.018 0.000 1.066 148 M CA 0.974 56.316 55.300 0.071 0.000 1.107 148 M CB -1.433 31.174 32.600 0.012 0.000 1.356 148 M HN 0.458 nan 8.290 nan 0.000 0.406 149 A N 0.035 122.849 122.820 -0.011 0.000 1.972 149 A HA 0.061 4.366 4.320 -0.025 0.000 0.219 149 A C 2.151 179.702 177.584 -0.056 0.000 1.169 149 A CA 1.847 53.859 52.037 -0.042 0.000 0.635 149 A CB -0.726 18.256 19.000 -0.030 0.000 0.810 149 A HN 0.504 nan 8.150 nan 0.000 0.446 150 A N -0.757 122.060 122.820 -0.006 0.000 2.302 150 A HA 0.503 4.808 4.320 -0.025 0.000 0.219 150 A C 0.842 178.464 177.584 0.064 0.000 1.243 150 A CA 0.312 52.362 52.037 0.022 0.000 0.856 150 A CB -0.206 18.834 19.000 0.067 0.000 0.893 150 A HN 0.312 nan 8.150 nan 0.000 0.491 151 S N -1.542 114.159 115.700 0.002 0.000 2.704 151 S HA 0.745 5.200 4.470 -0.025 0.000 0.305 151 S C -1.020 173.486 174.600 -0.157 0.000 1.107 151 S CA -0.298 57.969 58.200 0.113 0.000 0.993 151 S CB 0.735 64.105 63.200 0.283 0.000 1.110 151 S HN 0.353 nan 8.310 nan 0.000 0.534 152 Y N 0.546 120.877 120.300 0.051 0.000 2.524 152 Y HA 0.674 5.232 4.550 0.014 0.000 0.344 152 Y C -0.179 175.770 175.900 0.083 0.000 1.012 152 Y CA -1.098 56.974 58.100 -0.046 0.000 1.068 152 Y CB 1.660 40.011 38.460 -0.183 0.000 1.249 152 Y HN 0.503 nan 8.280 nan 0.000 0.468 153 M N 2.547 122.240 119.600 0.155 0.000 2.321 153 M HA 0.716 5.181 4.480 -0.025 0.000 0.315 153 M C -2.212 174.141 176.300 0.088 0.000 1.052 153 M CA -0.690 54.697 55.300 0.145 0.000 0.936 153 M CB 1.478 34.101 32.600 0.038 0.000 1.639 153 M HN 0.320 nan 8.290 nan 0.000 0.433 154 V N 4.490 124.462 119.914 0.097 0.000 2.487 154 V HA 1.023 5.128 4.120 -0.025 0.000 0.298 154 V C 0.207 176.339 176.094 0.064 0.000 1.028 154 V CA -0.262 62.078 62.300 0.068 0.000 0.860 154 V CB 1.098 32.955 31.823 0.057 0.000 0.991 154 V HN 1.034 nan 8.190 nan 0.000 0.427 155 G N 2.542 111.370 108.800 0.048 0.000 2.608 155 G HA2 0.543 4.488 3.960 -0.025 0.000 0.291 155 G HA3 0.543 4.488 3.960 -0.025 0.000 0.291 155 G C -0.667 174.249 174.900 0.027 0.000 1.425 155 G CA 0.019 45.142 45.100 0.038 0.000 0.787 155 G HN 0.588 nan 8.290 nan 0.000 0.484 156 D N -1.028 119.382 120.400 0.017 0.000 2.398 156 D HA 0.168 4.794 4.640 -0.025 0.000 0.210 156 D C 0.411 176.713 176.300 0.003 0.000 1.094 156 D CA 0.272 54.278 54.000 0.009 0.000 0.839 156 D CB 0.680 41.479 40.800 -0.002 0.000 0.963 156 D HN 0.301 nan 8.370 nan 0.000 0.506 157 K N -0.084 120.318 120.400 0.003 0.000 2.395 157 K HA 0.279 4.584 4.320 -0.025 0.000 0.247 157 K C 0.393 176.988 176.600 -0.007 0.000 0.973 157 K CA -0.958 55.327 56.287 -0.004 0.000 0.828 157 K CB 2.726 35.222 32.500 -0.007 0.000 1.272 157 K HN -0.167 nan 8.250 nan 0.000 0.439 158 L N 2.593 123.808 121.223 -0.012 0.000 2.013 158 L HA -0.226 4.099 4.340 -0.025 0.000 0.212 158 L C 2.197 179.049 176.870 -0.029 0.000 1.073 158 L CA 2.049 56.877 54.840 -0.019 0.000 0.753 158 L CB -0.545 41.502 42.059 -0.021 0.000 0.890 158 L HN 0.847 nan 8.230 nan 0.000 0.432 159 E N -1.494 118.687 120.200 -0.032 0.000 2.171 159 E HA -0.288 4.047 4.350 -0.025 0.000 0.197 159 E C 1.483 178.060 176.600 -0.039 0.000 0.997 159 E CA 1.615 57.989 56.400 -0.044 0.000 0.810 159 E CB -0.725 28.952 29.700 -0.039 0.000 0.738 159 E HN 0.581 nan 8.360 nan 0.000 0.467 160 D N 0.763 121.150 120.400 -0.022 0.000 2.097 160 D HA -0.126 4.499 4.640 -0.025 0.000 0.195 160 D C 2.079 178.358 176.300 -0.034 0.000 0.989 160 D CA 1.283 55.273 54.000 -0.018 0.000 0.827 160 D CB -0.133 40.669 40.800 0.003 0.000 0.966 160 D HN 0.258 nan 8.370 nan 0.000 0.456 161 M N 0.635 120.216 119.600 -0.032 0.000 2.132 161 M HA -0.092 4.373 4.480 -0.025 0.000 0.263 161 M C 2.146 178.413 176.300 -0.056 0.000 1.065 161 M CA 1.259 56.534 55.300 -0.041 0.000 1.122 161 M CB -1.053 31.530 32.600 -0.029 0.000 1.365 161 M HN 0.067 nan 8.290 nan 0.000 0.411 162 Q N -0.177 119.590 119.800 -0.055 0.000 2.079 162 Q HA -0.047 4.278 4.340 -0.025 0.000 0.200 162 Q C 2.273 178.228 176.000 -0.076 0.000 0.974 162 Q CA 1.573 57.337 55.803 -0.064 0.000 0.840 162 Q CB -0.247 28.450 28.738 -0.068 0.000 0.898 162 Q HN 0.569 nan 8.270 nan 0.000 0.430 163 A N 1.207 123.980 122.820 -0.080 0.000 1.908 163 A HA -0.194 4.111 4.320 -0.025 0.000 0.218 163 A C 2.288 179.796 177.584 -0.125 0.000 1.181 163 A CA 1.759 53.740 52.037 -0.092 0.000 0.627 163 A CB -0.832 18.117 19.000 -0.085 0.000 0.818 163 A HN 0.413 nan 8.150 nan 0.000 0.445 164 A N -0.699 122.046 122.820 -0.125 0.000 1.877 164 A HA 0.008 4.313 4.320 -0.025 0.000 0.216 164 A C 2.244 179.750 177.584 -0.131 0.000 1.186 164 A CA 1.735 53.681 52.037 -0.152 0.000 0.620 164 A CB -1.009 17.920 19.000 -0.118 0.000 0.822 164 A HN 0.394 nan 8.150 nan 0.000 0.443 165 V N -0.066 119.788 119.914 -0.100 0.000 2.287 165 V HA -0.303 3.802 4.120 -0.025 0.000 0.248 165 V C 3.075 179.120 176.094 -0.081 0.000 1.053 165 V CA 2.147 64.397 62.300 -0.084 0.000 1.027 165 V CB -1.198 30.585 31.823 -0.066 0.000 0.646 165 V HN 0.631 nan 8.190 nan 0.000 0.447 166 A N -0.307 122.465 122.820 -0.080 0.000 1.902 166 A HA -0.049 4.256 4.320 -0.025 0.000 0.217 166 A C 2.189 179.722 177.584 -0.084 0.000 1.181 166 A CA 1.899 53.895 52.037 -0.069 0.000 0.623 166 A CB -0.600 18.366 19.000 -0.055 0.000 0.818 166 A HN 0.630 nan 8.150 nan 0.000 0.443 167 A N -1.488 121.260 122.820 -0.120 0.000 2.251 167 A HA 0.284 4.589 4.320 -0.025 0.000 0.209 167 A C 0.869 178.376 177.584 -0.129 0.000 1.187 167 A CA 0.725 52.674 52.037 -0.146 0.000 0.823 167 A CB -0.600 18.258 19.000 -0.237 0.000 0.846 167 A HN 0.696 nan 8.150 nan 0.000 0.486 168 N N -1.219 117.416 118.700 -0.108 0.000 2.754 168 N HA -0.138 4.588 4.740 -0.025 0.000 0.248 168 N C -0.566 174.887 175.510 -0.096 0.000 1.093 168 N CA 0.803 53.799 53.050 -0.089 0.000 0.699 168 N CB -1.951 36.495 38.487 -0.069 0.000 1.016 168 N HN 0.161 nan 8.380 nan 0.000 0.552 169 V N 0.130 119.972 119.914 -0.121 0.000 2.572 169 V HA 0.280 4.385 4.120 -0.025 0.000 0.291 169 V C 2.166 178.174 176.094 -0.144 0.000 1.039 169 V CA 0.559 62.792 62.300 -0.111 0.000 1.055 169 V CB 0.932 32.680 31.823 -0.125 0.000 0.969 169 V HN 0.496 nan 8.190 nan 0.000 0.482 170 G N 4.543 113.240 108.800 -0.171 0.000 2.491 170 G HA2 -0.131 3.814 3.960 -0.025 0.000 0.218 170 G HA3 -0.131 3.814 3.960 -0.025 0.000 0.218 170 G C 0.617 175.324 174.900 -0.323 0.000 1.180 170 G CA 1.023 45.983 45.100 -0.233 0.000 0.774 170 G HN 0.641 nan 8.290 nan 0.000 0.562 171 T N 0.549 114.815 114.554 -0.479 0.000 2.841 171 T HA 0.515 4.850 4.350 -0.025 0.000 0.285 171 T C -0.867 173.593 174.700 -0.400 0.000 0.991 171 T CA -0.601 61.150 62.100 -0.581 0.000 0.966 171 T CB 2.118 70.383 68.868 -1.004 0.000 0.962 171 T HN 0.102 nan 8.240 nan 0.000 0.438 172 K N 2.419 122.626 120.400 -0.321 0.000 2.293 172 K HA 0.609 4.914 4.320 -0.025 0.000 0.267 172 K C -0.898 175.615 176.600 -0.146 0.000 1.010 172 K CA -0.741 55.441 56.287 -0.174 0.000 0.875 172 K CB 1.610 34.040 32.500 -0.117 0.000 1.106 172 K HN 0.297 nan 8.250 nan 0.000 0.450 173 V N 4.796 124.675 119.914 -0.059 0.000 2.384 173 V HA 0.277 4.382 4.120 -0.025 0.000 0.287 173 V C -0.497 175.636 176.094 0.066 0.000 1.020 173 V CA -0.971 61.355 62.300 0.045 0.000 0.850 173 V CB 1.158 33.042 31.823 0.102 0.000 0.987 173 V HN 0.574 nan 8.190 nan 0.000 0.436 174 L N 6.967 128.242 121.223 0.086 0.000 2.343 174 L HA 0.817 5.143 4.340 -0.025 0.000 0.275 174 L C -0.122 176.792 176.870 0.073 0.000 1.056 174 L CA 0.113 54.992 54.840 0.064 0.000 0.804 174 L CB 1.859 43.951 42.059 0.054 0.000 1.203 174 L HN 0.607 nan 8.230 nan 0.000 0.440 175 V N 2.052 121.996 119.914 0.051 0.000 3.046 175 V HA 0.641 4.746 4.120 -0.025 0.000 0.316 175 V C 0.363 176.473 176.094 0.027 0.000 1.104 175 V CA -0.778 61.548 62.300 0.044 0.000 1.006 175 V CB 1.866 33.713 31.823 0.039 0.000 1.058 175 V HN 0.773 nan 8.190 nan 0.000 0.440 176 R N 0.188 120.701 120.500 0.022 0.000 2.393 176 R HA 0.142 4.468 4.340 -0.025 0.000 0.244 176 R C 1.408 177.709 176.300 0.002 0.000 0.920 176 R CA 0.692 56.800 56.100 0.012 0.000 1.076 176 R CB 0.171 30.479 30.300 0.013 0.000 1.119 176 R HN 0.976 nan 8.270 nan 0.000 0.524 177 T N -2.996 111.558 114.554 -0.000 0.000 3.113 177 T HA 0.119 4.454 4.350 -0.025 0.000 0.256 177 T C 1.228 175.909 174.700 -0.032 0.000 1.131 177 T CA 0.590 62.683 62.100 -0.013 0.000 1.074 177 T CB 0.522 69.384 68.868 -0.010 0.000 0.944 177 T HN 0.251 nan 8.240 nan 0.000 0.516 178 G N 0.836 109.619 108.800 -0.028 0.000 3.110 178 G HA2 0.383 4.328 3.960 -0.025 0.000 0.207 178 G HA3 0.383 4.328 3.960 -0.025 0.000 0.207 178 G C -0.641 174.240 174.900 -0.030 0.000 1.841 178 G CA -0.893 44.182 45.100 -0.043 0.000 0.751 178 G HN 0.287 nan 8.290 nan 0.000 0.771 179 K N 2.028 122.412 120.400 -0.026 0.000 2.447 179 K HA 0.186 4.491 4.320 -0.025 0.000 0.281 179 K C -2.279 174.315 176.600 -0.010 0.000 1.031 179 K CA -0.988 55.288 56.287 -0.019 0.000 1.019 179 K CB 0.722 33.212 32.500 -0.017 0.000 0.918 179 K HN 0.036 nan 8.250 nan 0.000 0.476 180 P HA -0.118 nan 4.420 nan 0.000 0.255 180 P C -0.263 177.036 177.300 -0.001 0.000 1.173 180 P CA 0.265 63.364 63.100 -0.002 0.000 0.780 180 P CB -0.190 31.509 31.700 -0.002 0.000 0.758 181 I N 0.937 121.509 120.570 0.003 0.000 2.710 181 I HA 0.158 4.313 4.170 -0.025 0.000 0.286 181 I C 0.790 176.910 176.117 0.005 0.000 1.181 181 I CA -0.405 60.898 61.300 0.005 0.000 1.430 181 I CB 0.137 38.144 38.000 0.012 0.000 1.367 181 I HN 0.241 nan 8.210 nan 0.000 0.577 182 T N 2.498 117.053 114.554 0.003 0.000 2.868 182 T HA 0.379 4.714 4.350 -0.025 0.000 0.292 182 T C -1.708 172.994 174.700 0.004 0.000 1.028 182 T CA -1.528 60.573 62.100 0.002 0.000 1.059 182 T CB 1.186 70.053 68.868 -0.002 0.000 0.991 182 T HN 0.532 nan 8.240 nan 0.000 0.531 183 P HA 0.046 nan 4.420 nan 0.000 0.221 183 P C 1.062 178.365 177.300 0.004 0.000 1.150 183 P CA 0.691 63.794 63.100 0.005 0.000 0.800 183 P CB 0.114 31.817 31.700 0.004 0.000 0.787 184 E N 0.167 120.367 120.200 0.000 0.000 2.047 184 E HA -0.083 4.252 4.350 -0.025 0.000 0.191 184 E C 2.220 178.818 176.600 -0.003 0.000 0.987 184 E CA 1.442 57.840 56.400 -0.003 0.000 0.799 184 E CB -1.293 28.403 29.700 -0.007 0.000 0.752 184 E HN 0.097 nan 8.360 nan 0.000 0.449 185 A N 1.012 123.831 122.820 -0.002 0.000 1.883 185 A HA -0.319 3.986 4.320 -0.025 0.000 0.217 185 A C 2.206 179.794 177.584 0.008 0.000 1.186 185 A CA 2.043 54.080 52.037 -0.000 0.000 0.624 185 A CB -0.690 18.311 19.000 0.001 0.000 0.822 185 A HN 0.330 nan 8.150 nan 0.000 0.444 186 E N -0.117 120.091 120.200 0.013 0.000 2.077 186 E HA -0.242 4.093 4.350 -0.025 0.000 0.193 186 E C 1.800 178.413 176.600 0.023 0.000 0.989 186 E CA 1.504 57.918 56.400 0.023 0.000 0.800 186 E CB -0.166 29.547 29.700 0.022 0.000 0.746 186 E HN 0.566 nan 8.360 nan 0.000 0.452 187 N N 0.460 119.168 118.700 0.014 0.000 2.069 187 N HA -0.172 4.553 4.740 -0.025 0.000 0.191 187 N C 1.582 177.097 175.510 0.008 0.000 1.031 187 N CA 1.636 54.693 53.050 0.011 0.000 0.852 187 N CB -0.574 37.915 38.487 0.004 0.000 1.018 187 N HN 0.311 nan 8.380 nan 0.000 0.423 188 A N 0.208 123.028 122.820 0.000 0.000 2.066 188 A HA 0.328 4.633 4.320 -0.025 0.000 0.218 188 A C 1.131 178.708 177.584 -0.011 0.000 1.157 188 A CA 0.734 52.764 52.037 -0.010 0.000 0.670 188 A CB -0.444 18.545 19.000 -0.019 0.000 0.804 188 A HN 0.329 nan 8.150 nan 0.000 0.453 189 A N -0.141 122.682 122.820 0.005 0.000 2.322 189 A HA 0.433 4.738 4.320 -0.025 0.000 0.269 189 A C 0.513 178.111 177.584 0.024 0.000 1.094 189 A CA -0.077 51.966 52.037 0.010 0.000 0.807 189 A CB 0.334 19.357 19.000 0.039 0.000 1.047 189 A HN 0.290 nan 8.150 nan 0.000 0.487 190 D N 0.136 120.530 120.400 -0.011 0.000 2.144 190 D HA 0.008 4.633 4.640 -0.025 0.000 0.207 190 D C -0.141 176.327 176.300 0.280 0.000 0.970 190 D CA 1.215 55.230 54.000 0.025 0.000 0.853 190 D CB 0.035 40.717 40.800 -0.197 0.000 1.007 190 D HN 0.622 nan 8.370 nan 0.000 0.469 191 W N 0.635 121.957 121.300 0.037 0.000 2.719 191 W HA 0.534 5.189 4.660 -0.008 0.000 0.352 191 W C -0.544 175.991 176.519 0.028 0.000 1.085 191 W CA -1.024 56.343 57.345 0.037 0.000 1.187 191 W CB 0.707 30.199 29.460 0.053 0.000 1.417 191 W HN -0.457 nan 8.180 nan 0.000 0.557 192 V N 3.965 124.034 119.914 0.259 0.000 2.444 192 V HA 0.478 4.583 4.120 -0.025 0.000 0.294 192 V C -0.183 175.982 176.094 0.118 0.000 1.022 192 V CA -0.814 61.576 62.300 0.151 0.000 0.850 192 V CB 1.160 33.038 31.823 0.091 0.000 0.992 192 V HN 0.351 nan 8.190 nan 0.000 0.426 193 L N 3.254 124.545 121.223 0.112 0.000 2.333 193 L HA 0.590 4.915 4.340 -0.025 0.000 0.269 193 L C 1.084 177.982 176.870 0.047 0.000 1.010 193 L CA -0.841 54.042 54.840 0.072 0.000 0.818 193 L CB 1.958 44.074 42.059 0.094 0.000 1.306 193 L HN 0.445 nan 8.230 nan 0.000 0.430 194 N N 0.083 118.799 118.700 0.027 0.000 2.149 194 N HA -0.098 4.627 4.740 -0.025 0.000 0.188 194 N C 0.353 175.875 175.510 0.021 0.000 1.019 194 N CA 0.853 53.914 53.050 0.019 0.000 0.857 194 N CB 0.191 38.684 38.487 0.010 0.000 0.997 194 N HN 0.564 nan 8.380 nan 0.000 0.426 195 S N -1.665 114.051 115.700 0.026 0.000 2.567 195 S HA 0.240 4.695 4.470 -0.025 0.000 0.270 195 S C 0.258 174.876 174.600 0.030 0.000 1.152 195 S CA -0.713 57.502 58.200 0.025 0.000 0.835 195 S CB 0.550 63.761 63.200 0.019 0.000 1.115 195 S HN -0.030 nan 8.310 nan 0.000 0.459 196 L N 3.865 125.106 121.223 0.030 0.000 2.187 196 L HA 0.145 4.470 4.340 -0.025 0.000 0.213 196 L C 2.339 179.216 176.870 0.012 0.000 1.100 196 L CA 2.867 57.721 54.840 0.025 0.000 0.765 196 L CB -1.071 41.008 42.059 0.033 0.000 0.904 196 L HN 0.864 nan 8.230 nan 0.000 0.437 197 A N -1.039 121.791 122.820 0.016 0.000 2.019 197 A HA -0.194 4.111 4.320 -0.025 0.000 0.219 197 A C 1.884 179.468 177.584 -0.000 0.000 1.164 197 A CA 1.828 53.870 52.037 0.008 0.000 0.644 197 A CB -0.623 18.384 19.000 0.012 0.000 0.805 197 A HN 0.586 nan 8.150 nan 0.000 0.449 198 D N -0.766 119.636 120.400 0.004 0.000 2.355 198 D HA -0.001 4.624 4.640 -0.025 0.000 0.218 198 D C 1.650 177.948 176.300 -0.005 0.000 1.004 198 D CA 0.289 54.287 54.000 -0.003 0.000 0.880 198 D CB 0.082 40.882 40.800 -0.001 0.000 0.911 198 D HN 0.383 nan 8.370 nan 0.000 0.528 199 L N 1.722 122.944 121.223 -0.002 0.000 2.017 199 L HA -0.051 4.274 4.340 -0.025 0.000 0.208 199 L C -0.958 175.884 176.870 -0.045 0.000 1.073 199 L CA 2.000 56.836 54.840 -0.008 0.000 0.745 199 L CB -1.293 40.731 42.059 -0.057 0.000 0.894 199 L HN -0.094 nan 8.230 nan 0.000 0.432 200 P HA -0.177 nan 4.420 nan 0.000 0.215 200 P C 1.493 178.787 177.300 -0.010 0.000 1.153 200 P CA 1.291 64.369 63.100 -0.037 0.000 0.853 200 P CB -0.104 31.586 31.700 -0.016 0.000 0.788 201 Q N -0.744 119.046 119.800 -0.016 0.000 2.119 201 Q HA -0.078 4.247 4.340 -0.025 0.000 0.201 201 Q C 2.227 178.204 176.000 -0.038 0.000 0.972 201 Q CA 1.797 57.587 55.803 -0.020 0.000 0.847 201 Q CB -1.117 27.605 28.738 -0.027 0.000 0.903 201 Q HN 0.169 nan 8.270 nan 0.000 0.433 202 A N 0.464 123.249 122.820 -0.059 0.000 1.933 202 A HA -0.134 4.171 4.320 -0.025 0.000 0.218 202 A C 2.120 179.660 177.584 -0.072 0.000 1.175 202 A CA 1.077 53.023 52.037 -0.150 0.000 0.628 202 A CB -0.535 18.346 19.000 -0.198 0.000 0.814 202 A HN 0.330 nan 8.150 nan 0.000 0.444 203 I N -1.143 119.465 120.570 0.062 0.000 2.406 203 I HA -0.178 3.977 4.170 -0.025 0.000 0.249 203 I C 2.402 178.605 176.117 0.143 0.000 1.122 203 I CA 1.128 62.532 61.300 0.174 0.000 1.431 203 I CB -0.197 37.830 38.000 0.045 0.000 1.087 203 I HN 0.247 nan 8.210 nan 0.000 0.424 204 K N 0.946 121.394 120.400 0.079 0.000 2.063 204 K HA -0.118 4.187 4.320 -0.025 0.000 0.208 204 K C 0.903 177.533 176.600 0.050 0.000 1.048 204 K CA 1.130 57.457 56.287 0.066 0.000 0.928 204 K CB 0.005 32.527 32.500 0.037 0.000 0.713 204 K HN 0.240 nan 8.250 nan 0.000 0.442 205 K N 0.000 120.410 120.400 0.017 0.000 2.780 205 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 205 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 205 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543