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 2riv_1_A DATA FIRST_RESID 17 DATA SEQUENCE ATLYKMSSIN ADFAFNLYRR FTVETPDKNI FFSPVSISAA LVMLSFGACC DATA SEQUENCE STQTEIVETL GFNLTDTPMV EIQHGFQHLI CSLNFPKKEL ELQIGNALFI DATA SEQUENCE GKHLKPLAKF LNDVKTLYET EVFSTDFSNI SAAKQEINSH VEMQTKGKVV DATA SEQUENCE GLIQDLKPNT IMVLVNYIHF KAQWANPFDP SKTEDSSSFL IDKTTTVQVP DATA SEQUENCE MMHQMEQYYH LVDMELNCTV LQMDYSKNAL ALFVLPKEGQ MESVEAAMSS DATA SEQUENCE KTLKKWNRLL QKGWVDLFVP KFSISATYDL GATLLKMGIQ HAYSENADFS DATA SEQUENCE GLTEDNGLKL SNAAHKAVLH IGEKGTEAAG AMFLEAIPR 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.129 177.584 -0.759 0.000 1.274 17 A CA 0.000 51.350 52.037 -1.145 0.000 0.836 17 A CB 0.000 18.678 19.000 -0.537 0.000 0.831 18 T N -0.700 113.648 114.554 -0.344 0.000 3.007 18 T HA 0.104 4.453 4.350 -0.002 0.000 0.270 18 T C 1.499 176.130 174.700 -0.114 0.000 1.107 18 T CA 1.569 63.580 62.100 -0.149 0.000 1.118 18 T CB -0.418 68.437 68.868 -0.021 0.000 0.889 18 T HN 0.307 nan 8.240 nan 0.000 0.506 19 L N -0.988 120.111 121.223 -0.206 0.000 2.567 19 L HA 0.226 4.565 4.340 -0.002 0.000 0.225 19 L C 1.978 178.859 176.870 0.019 0.000 1.119 19 L CA 0.023 54.788 54.840 -0.126 0.000 0.871 19 L CB -0.330 41.592 42.059 -0.229 0.000 1.036 19 L HN 0.148 nan 8.230 nan 0.000 0.459 20 Y N 0.771 121.050 120.300 -0.036 0.000 2.224 20 Y HA -0.216 4.334 4.550 -0.000 0.000 0.289 20 Y C 2.447 178.336 175.900 -0.019 0.000 1.146 20 Y CA 0.624 58.706 58.100 -0.030 0.000 1.182 20 Y CB -0.658 37.792 38.460 -0.017 0.000 0.983 20 Y HN 0.107 nan 8.280 nan 0.000 0.524 21 K N -0.306 120.187 120.400 0.155 0.000 2.097 21 K HA -0.199 4.120 4.320 -0.002 0.000 0.205 21 K C 2.250 178.903 176.600 0.088 0.000 1.050 21 K CA 1.612 57.961 56.287 0.103 0.000 0.938 21 K CB -0.298 32.257 32.500 0.092 0.000 0.718 21 K HN 0.307 nan 8.250 nan 0.000 0.442 22 M N 0.551 120.210 119.600 0.098 0.000 2.099 22 M HA -0.161 4.318 4.480 -0.002 0.000 0.262 22 M C 1.922 178.234 176.300 0.018 0.000 1.067 22 M CA 1.670 57.042 55.300 0.119 0.000 1.124 22 M CB 0.060 32.686 32.600 0.043 0.000 1.353 22 M HN -0.070 nan 8.290 nan 0.000 0.410 23 S N -0.043 115.654 115.700 -0.005 0.000 2.399 23 S HA -0.149 4.320 4.470 -0.002 0.000 0.231 23 S C 1.959 176.546 174.600 -0.022 0.000 1.022 23 S CA 1.530 59.716 58.200 -0.024 0.000 0.983 23 S CB -0.391 62.811 63.200 0.003 0.000 0.803 23 S HN 0.680 nan 8.310 nan 0.000 0.480 24 S N 1.028 116.727 115.700 -0.002 0.000 2.368 24 S HA 0.016 4.484 4.470 -0.002 0.000 0.224 24 S C 1.752 176.328 174.600 -0.040 0.000 1.029 24 S CA 0.792 58.985 58.200 -0.012 0.000 0.988 24 S CB -0.329 62.873 63.200 0.003 0.000 0.838 24 S HN 0.463 nan 8.310 nan 0.000 0.462 25 I N 1.946 122.461 120.570 -0.092 0.000 2.252 25 I HA -0.152 4.017 4.170 -0.002 0.000 0.245 25 I C 2.172 178.187 176.117 -0.170 0.000 1.102 25 I CA 0.963 62.130 61.300 -0.223 0.000 1.385 25 I CB -0.416 37.257 38.000 -0.544 0.000 1.064 25 I HN 0.274 nan 8.210 nan 0.000 0.414 26 N N 1.128 119.768 118.700 -0.099 0.000 2.166 26 N HA -0.146 4.592 4.740 -0.002 0.000 0.186 26 N C 1.870 177.396 175.510 0.027 0.000 1.019 26 N CA 1.584 54.654 53.050 0.032 0.000 0.856 26 N CB -0.414 38.109 38.487 0.061 0.000 0.993 26 N HN 0.373 nan 8.380 nan 0.000 0.426 27 A N 1.042 123.827 122.820 -0.059 0.000 1.898 27 A HA -0.129 4.189 4.320 -0.002 0.000 0.216 27 A C 1.843 179.329 177.584 -0.163 0.000 1.181 27 A CA 1.501 53.426 52.037 -0.185 0.000 0.620 27 A CB -0.402 18.537 19.000 -0.101 0.000 0.819 27 A HN 0.103 nan 8.150 nan 0.000 0.442 28 D N -1.270 119.149 120.400 0.031 0.000 2.178 28 D HA -0.105 4.534 4.640 -0.002 0.000 0.202 28 D C 1.575 177.927 176.300 0.087 0.000 0.974 28 D CA 1.013 55.091 54.000 0.129 0.000 0.841 28 D CB -0.313 40.535 40.800 0.080 0.000 0.953 28 D HN 0.467 nan 8.370 nan 0.000 0.478 29 F N 1.861 121.767 119.950 -0.073 0.000 2.134 29 F HA -0.143 4.383 4.527 -0.002 0.000 0.299 29 F C 2.173 177.942 175.800 -0.052 0.000 1.097 29 F CA 1.480 59.444 58.000 -0.060 0.000 1.264 29 F CB -0.329 38.638 39.000 -0.055 0.000 1.001 29 F HN -0.071 nan 8.300 nan 0.000 0.479 30 A N 0.372 123.095 122.820 -0.162 0.000 1.892 30 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 30 A C 2.084 179.545 177.584 -0.205 0.000 1.188 30 A CA 2.119 54.001 52.037 -0.259 0.000 0.631 30 A CB -1.582 17.145 19.000 -0.456 0.000 0.822 30 A HN 0.431 nan 8.150 nan 0.000 0.447 31 F N 0.483 120.404 119.950 -0.047 0.000 2.186 31 F HA -0.091 4.434 4.527 -0.003 0.000 0.299 31 F C 2.309 178.091 175.800 -0.031 0.000 1.090 31 F CA 1.151 59.135 58.000 -0.028 0.000 1.307 31 F CB -0.623 38.332 39.000 -0.075 0.000 1.019 31 F HN 0.211 nan 8.300 nan 0.000 0.489 32 N N 0.225 118.942 118.700 0.029 0.000 2.142 32 N HA -0.119 4.619 4.740 -0.002 0.000 0.186 32 N C 1.995 177.342 175.510 -0.273 0.000 1.023 32 N CA 0.784 53.783 53.050 -0.084 0.000 0.852 32 N CB -0.642 37.794 38.487 -0.084 0.000 0.998 32 N HN 0.208 nan 8.380 nan 0.000 0.424 33 L N 0.432 121.331 121.223 -0.540 0.000 2.056 33 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 33 L C 2.175 178.468 176.870 -0.962 0.000 1.078 33 L CA 1.430 55.728 54.840 -0.904 0.000 0.749 33 L CB -1.043 40.272 42.059 -1.240 0.000 0.901 33 L HN 0.154 nan 8.230 nan 0.000 0.433 34 Y N 0.424 120.430 120.300 -0.490 0.000 2.114 34 Y HA -0.329 4.220 4.550 -0.002 0.000 0.282 34 Y C 2.689 178.537 175.900 -0.086 0.000 1.165 34 Y CA 2.164 60.202 58.100 -0.104 0.000 1.148 34 Y CB -0.158 38.462 38.460 0.267 0.000 0.972 34 Y HN 0.139 nan 8.280 nan 0.000 0.504 35 R N -0.240 120.296 120.500 0.060 0.000 2.120 35 R HA -0.128 4.211 4.340 -0.002 0.000 0.234 35 R C 2.378 178.607 176.300 -0.119 0.000 1.123 35 R CA 1.205 57.313 56.100 0.013 0.000 0.975 35 R CB -0.183 30.167 30.300 0.084 0.000 0.866 35 R HN 0.344 nan 8.270 nan 0.000 0.446 36 R N -0.094 120.262 120.500 -0.240 0.000 2.081 36 R HA -0.110 4.228 4.340 -0.002 0.000 0.235 36 R C 2.076 178.317 176.300 -0.098 0.000 1.131 36 R CA 1.274 57.246 56.100 -0.214 0.000 0.960 36 R CB -0.415 29.681 30.300 -0.339 0.000 0.856 36 R HN 0.186 nan 8.270 nan 0.000 0.436 37 F N 1.059 120.863 119.950 -0.243 0.000 2.171 37 F HA -0.144 4.382 4.527 -0.002 0.000 0.300 37 F C 2.728 178.422 175.800 -0.178 0.000 1.090 37 F CA 1.548 59.416 58.000 -0.221 0.000 1.293 37 F CB -1.493 37.300 39.000 -0.345 0.000 1.013 37 F HN 0.143 nan 8.300 nan 0.000 0.486 38 T N -2.780 111.724 114.554 -0.083 0.000 2.915 38 T HA -0.073 4.276 4.350 -0.002 0.000 0.269 38 T C 2.015 176.716 174.700 0.001 0.000 1.071 38 T CA 1.209 63.265 62.100 -0.073 0.000 1.132 38 T CB -0.947 67.862 68.868 -0.097 0.000 0.878 38 T HN 0.094 nan 8.240 nan 0.000 0.479 39 V N 1.626 121.544 119.914 0.007 0.000 2.379 39 V HA -0.072 4.047 4.120 -0.002 0.000 0.245 39 V C 2.755 178.871 176.094 0.038 0.000 1.044 39 V CA 1.723 64.035 62.300 0.020 0.000 1.036 39 V CB -0.557 31.271 31.823 0.009 0.000 0.664 39 V HN 0.544 nan 8.190 nan 0.000 0.453 40 E N 0.599 120.838 120.200 0.066 0.000 2.072 40 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 40 E C 0.989 177.625 176.600 0.060 0.000 0.985 40 E CA 1.656 58.103 56.400 0.079 0.000 0.801 40 E CB -0.066 29.719 29.700 0.142 0.000 0.750 40 E HN 0.696 nan 8.360 nan 0.000 0.452 41 T N -0.057 114.536 114.554 0.064 0.000 3.317 41 T HA 0.350 4.698 4.350 -0.002 0.000 0.361 41 T C -2.892 171.834 174.700 0.044 0.000 1.499 41 T CA -2.101 60.026 62.100 0.045 0.000 1.529 41 T CB 1.233 70.123 68.868 0.038 0.000 0.997 41 T HN -0.236 nan 8.240 nan 0.000 0.624 42 P HA 0.298 nan 4.420 nan 0.000 0.271 42 P C -0.000 177.328 177.300 0.048 0.000 1.216 42 P CA 0.351 63.475 63.100 0.040 0.000 0.776 42 P CB 0.272 31.993 31.700 0.035 0.000 0.881 43 D N -0.023 120.413 120.400 0.061 0.000 2.708 43 D HA -0.163 4.476 4.640 -0.002 0.000 0.236 43 D C -0.159 176.185 176.300 0.073 0.000 1.146 43 D CA 1.421 55.463 54.000 0.070 0.000 0.662 43 D CB -0.772 40.063 40.800 0.058 0.000 1.059 43 D HN 0.389 nan 8.370 nan 0.000 0.428 44 K N 0.089 120.537 120.400 0.081 0.000 2.477 44 K HA 0.290 4.609 4.320 -0.002 0.000 0.255 44 K C 0.025 176.694 176.600 0.115 0.000 0.952 44 K CA -0.918 55.416 56.287 0.079 0.000 0.826 44 K CB 1.378 33.911 32.500 0.055 0.000 1.331 44 K HN -0.140 nan 8.250 nan 0.000 0.437 45 N N 1.560 120.330 118.700 0.116 0.000 2.293 45 N HA -0.016 4.723 4.740 -0.002 0.000 0.253 45 N C -0.255 175.388 175.510 0.222 0.000 1.248 45 N CA 0.735 53.886 53.050 0.168 0.000 0.845 45 N CB 0.134 38.703 38.487 0.137 0.000 1.073 45 N HN 0.379 nan 8.380 nan 0.000 0.464 46 I N 2.020 122.792 120.570 0.336 0.000 2.498 46 I HA 0.438 4.606 4.170 -0.002 0.000 0.290 46 I C -0.968 175.530 176.117 0.634 0.000 1.032 46 I CA -0.756 60.819 61.300 0.459 0.000 1.073 46 I CB 1.471 39.717 38.000 0.409 0.000 1.251 46 I HN 0.282 nan 8.210 nan 0.000 0.426 47 F N 8.479 128.744 119.950 0.525 0.000 2.651 47 F HA 0.615 5.141 4.527 -0.002 0.000 0.329 47 F C -1.610 174.566 175.800 0.626 0.000 1.186 47 F CA -0.812 57.460 58.000 0.453 0.000 1.046 47 F CB 1.362 40.535 39.000 0.289 0.000 1.296 47 F HN 0.314 nan 8.300 nan 0.000 0.497 48 F N 2.074 121.777 119.950 -0.411 0.000 2.686 48 F HA 0.678 5.203 4.527 -0.002 0.000 0.311 48 F C -1.390 174.271 175.800 -0.232 0.000 1.128 48 F CA -1.400 56.562 58.000 -0.064 0.000 0.946 48 F CB 1.227 40.291 39.000 0.108 0.000 1.336 48 F HN 0.284 nan 8.300 nan 0.000 0.457 49 S N 2.827 118.646 115.700 0.198 0.000 2.434 49 S HA 0.437 4.906 4.470 -0.002 0.000 0.318 49 S C -1.746 172.874 174.600 0.033 0.000 1.062 49 S CA -1.645 56.539 58.200 -0.028 0.000 1.116 49 S CB 0.603 63.894 63.200 0.151 0.000 0.977 49 S HN 0.547 nan 8.310 nan 0.000 0.480 50 P HA -0.079 nan 4.420 nan 0.000 0.219 50 P C 1.572 178.975 177.300 0.172 0.000 1.150 50 P CA 0.573 63.761 63.100 0.146 0.000 0.814 50 P CB 0.039 31.745 31.700 0.010 0.000 0.787 51 V N 0.187 120.152 119.914 0.086 0.000 2.515 51 V HA -0.187 3.932 4.120 -0.002 0.000 0.250 51 V C 2.734 178.933 176.094 0.174 0.000 1.058 51 V CA 2.531 64.916 62.300 0.142 0.000 1.064 51 V CB -1.179 30.695 31.823 0.085 0.000 0.675 51 V HN 0.180 nan 8.190 nan 0.000 0.461 52 S N -0.371 115.422 115.700 0.156 0.000 2.356 52 S HA -0.152 4.317 4.470 -0.002 0.000 0.223 52 S C 1.858 176.548 174.600 0.150 0.000 1.032 52 S CA 1.995 60.302 58.200 0.177 0.000 1.005 52 S CB -0.457 62.908 63.200 0.274 0.000 0.867 52 S HN 0.624 nan 8.310 nan 0.000 0.449 53 I N 1.174 121.818 120.570 0.124 0.000 2.179 53 I HA -0.140 4.029 4.170 -0.002 0.000 0.242 53 I C 2.679 178.848 176.117 0.087 0.000 1.088 53 I CA 1.270 62.639 61.300 0.114 0.000 1.357 53 I CB -0.571 37.516 38.000 0.146 0.000 1.051 53 I HN 0.288 nan 8.210 nan 0.000 0.409 54 S N 0.818 116.585 115.700 0.112 0.000 2.368 54 S HA -0.172 4.296 4.470 -0.002 0.000 0.225 54 S C 2.259 176.778 174.600 -0.135 0.000 1.030 54 S CA 1.429 59.615 58.200 -0.024 0.000 0.999 54 S CB -0.396 62.926 63.200 0.204 0.000 0.844 54 S HN 0.551 nan 8.310 nan 0.000 0.459 55 A N 1.418 124.254 122.820 0.028 0.000 1.930 55 A HA 0.183 4.502 4.320 -0.002 0.000 0.217 55 A C 2.333 179.854 177.584 -0.104 0.000 1.175 55 A CA 1.595 53.609 52.037 -0.038 0.000 0.627 55 A CB -0.986 18.110 19.000 0.160 0.000 0.815 55 A HN 0.505 nan 8.150 nan 0.000 0.443 56 A N -0.330 122.467 122.820 -0.039 0.000 1.898 56 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 56 A C 2.154 179.687 177.584 -0.085 0.000 1.181 56 A CA 1.444 53.459 52.037 -0.038 0.000 0.620 56 A CB -0.538 18.482 19.000 0.032 0.000 0.819 56 A HN 0.452 nan 8.150 nan 0.000 0.442 57 L N 0.041 121.201 121.223 -0.104 0.000 2.109 57 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 57 L C 2.687 179.462 176.870 -0.157 0.000 1.086 57 L CA 1.249 56.022 54.840 -0.111 0.000 0.760 57 L CB -0.519 41.475 42.059 -0.108 0.000 0.910 57 L HN 0.448 nan 8.230 nan 0.000 0.437 58 V N -2.472 117.263 119.914 -0.298 0.000 2.407 58 V HA -0.322 3.797 4.120 -0.002 0.000 0.248 58 V C 2.291 178.279 176.094 -0.177 0.000 1.055 58 V CA 1.865 63.962 62.300 -0.340 0.000 1.049 58 V CB -0.616 30.709 31.823 -0.830 0.000 0.662 58 V HN 0.473 nan 8.190 nan 0.000 0.455 59 M N -0.258 119.208 119.600 -0.224 0.000 2.117 59 M HA -0.105 4.374 4.480 -0.002 0.000 0.262 59 M C 2.128 178.377 176.300 -0.086 0.000 1.065 59 M CA 2.454 57.547 55.300 -0.346 0.000 1.114 59 M CB -0.208 32.149 32.600 -0.405 0.000 1.361 59 M HN 0.499 nan 8.290 nan 0.000 0.408 60 L N 0.489 121.690 121.223 -0.035 0.000 2.042 60 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 60 L C 2.598 179.569 176.870 0.169 0.000 1.076 60 L CA 2.418 57.280 54.840 0.037 0.000 0.749 60 L CB -0.807 41.237 42.059 -0.025 0.000 0.893 60 L HN 0.560 nan 8.230 nan 0.000 0.432 61 S N -1.443 114.326 115.700 0.115 0.000 2.442 61 S HA -0.252 4.217 4.470 -0.002 0.000 0.236 61 S C 2.055 176.742 174.600 0.146 0.000 1.007 61 S CA 1.049 59.314 58.200 0.109 0.000 0.965 61 S CB -1.278 61.933 63.200 0.018 0.000 0.773 61 S HN 0.481 nan 8.310 nan 0.000 0.504 62 F N 2.864 122.849 119.950 0.058 0.000 2.269 62 F HA 0.165 4.690 4.527 -0.004 0.000 0.301 62 F C 2.089 178.024 175.800 0.226 0.000 1.082 62 F CA 1.133 59.208 58.000 0.125 0.000 1.360 62 F CB -0.567 38.464 39.000 0.051 0.000 1.041 62 F HN 0.372 nan 8.300 nan 0.000 0.512 63 G N -0.689 108.290 108.800 0.298 0.000 3.126 63 G HA2 0.410 4.369 3.960 -0.002 0.000 0.224 63 G HA3 0.410 4.369 3.960 -0.002 0.000 0.224 63 G C 0.317 175.260 174.900 0.072 0.000 1.142 63 G CA 0.329 45.450 45.100 0.036 0.000 0.759 63 G HN 0.510 nan 8.290 nan 0.000 0.550 64 A N -0.764 122.105 122.820 0.082 0.000 2.264 64 A HA 0.709 5.028 4.320 -0.002 0.000 0.304 64 A C -0.310 177.168 177.584 -0.178 0.000 1.100 64 A CA -0.313 51.637 52.037 -0.145 0.000 0.839 64 A CB 0.933 19.778 19.000 -0.258 0.000 1.121 64 A HN 0.291 nan 8.150 nan 0.000 0.496 65 C N -1.318 117.837 119.300 -0.243 0.000 2.971 65 C HA 0.684 5.143 4.460 -0.002 0.000 0.310 65 C C 0.912 175.781 174.990 -0.201 0.000 1.285 65 C CA -0.189 58.718 59.018 -0.185 0.000 1.593 65 C CB 0.278 27.927 27.740 -0.151 0.000 2.076 65 C HN 1.316 nan 8.230 nan 0.000 0.472 66 C N 0.851 120.056 119.300 -0.157 0.000 0.168 66 C HA -0.239 4.220 4.460 -0.002 0.000 0.017 66 C C 2.562 177.445 174.990 -0.179 0.000 0.171 66 C CA 1.390 60.313 59.018 -0.157 0.000 0.499 66 C CB -2.054 25.588 27.740 -0.164 0.000 3.212 66 C HN 1.244 nan 8.230 nan 0.000 1.118 67 S N 0.356 115.918 115.700 -0.229 0.000 2.442 67 S HA -0.145 4.324 4.470 -0.002 0.000 0.236 67 S C 1.149 175.625 174.600 -0.207 0.000 1.007 67 S CA 2.324 60.385 58.200 -0.232 0.000 0.965 67 S CB -0.733 62.253 63.200 -0.357 0.000 0.773 67 S HN 0.853 nan 8.310 nan 0.000 0.504 68 T N 1.990 116.385 114.554 -0.265 0.000 2.746 68 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 68 T C 1.907 176.469 174.700 -0.230 0.000 1.039 68 T CA 1.670 63.608 62.100 -0.269 0.000 1.142 68 T CB -0.354 68.209 68.868 -0.508 0.000 0.866 68 T HN 0.598 nan 8.240 nan 0.000 0.444 69 Q N 0.373 120.043 119.800 -0.217 0.000 2.049 69 Q HA -0.123 4.216 4.340 -0.002 0.000 0.198 69 Q C 2.618 178.571 176.000 -0.078 0.000 0.971 69 Q CA 1.750 57.470 55.803 -0.138 0.000 0.833 69 Q CB -0.169 28.490 28.738 -0.132 0.000 0.896 69 Q HN 0.694 nan 8.270 nan 0.000 0.434 70 T N -1.946 112.562 114.554 -0.076 0.000 2.821 70 T HA -0.131 4.218 4.350 -0.002 0.000 0.267 70 T C 1.424 176.120 174.700 -0.006 0.000 1.046 70 T CA 1.401 63.481 62.100 -0.034 0.000 1.139 70 T CB -0.268 68.579 68.868 -0.036 0.000 0.871 70 T HN 0.337 nan 8.240 nan 0.000 0.454 71 E N 0.854 121.048 120.200 -0.011 0.000 2.118 71 E HA -0.040 4.309 4.350 -0.002 0.000 0.195 71 E C 2.128 178.746 176.600 0.030 0.000 0.992 71 E CA 1.352 57.768 56.400 0.025 0.000 0.804 71 E CB -0.379 29.350 29.700 0.048 0.000 0.741 71 E HN 0.588 nan 8.360 nan 0.000 0.458 72 I N 0.624 121.197 120.570 0.005 0.000 2.163 72 I HA -0.237 3.932 4.170 -0.002 0.000 0.240 72 I C 2.589 178.714 176.117 0.013 0.000 1.081 72 I CA 1.029 62.330 61.300 0.002 0.000 1.353 72 I CB -0.403 37.589 38.000 -0.013 0.000 1.054 72 I HN 0.094 nan 8.210 nan 0.000 0.407 73 V N -1.587 118.344 119.914 0.028 0.000 2.548 73 V HA -0.167 3.951 4.120 -0.002 0.000 0.249 73 V C 2.021 178.236 176.094 0.201 0.000 1.055 73 V CA 1.448 63.811 62.300 0.105 0.000 1.065 73 V CB -0.886 30.962 31.823 0.042 0.000 0.681 73 V HN 0.408 nan 8.190 nan 0.000 0.462 74 E N 0.822 121.095 120.200 0.122 0.000 2.106 74 E HA -0.133 4.215 4.350 -0.002 0.000 0.192 74 E C 2.318 178.973 176.600 0.093 0.000 0.984 74 E CA 1.787 58.255 56.400 0.113 0.000 0.806 74 E CB -0.377 29.369 29.700 0.077 0.000 0.750 74 E HN 0.668 nan 8.360 nan 0.000 0.458 75 T N 1.509 116.110 114.554 0.079 0.000 2.833 75 T HA -0.091 4.258 4.350 -0.002 0.000 0.269 75 T C 1.750 176.493 174.700 0.071 0.000 1.054 75 T CA 0.718 62.874 62.100 0.093 0.000 1.135 75 T CB -0.071 68.854 68.868 0.094 0.000 0.869 75 T HN 0.108 nan 8.240 nan 0.000 0.466 76 L N 0.214 121.404 121.223 -0.054 0.000 2.551 76 L HA 0.176 4.514 4.340 -0.002 0.000 0.228 76 L C 2.014 178.774 176.870 -0.183 0.000 1.153 76 L CA 0.628 55.278 54.840 -0.317 0.000 0.851 76 L CB -0.368 41.620 42.059 -0.117 0.000 0.959 76 L HN 0.532 nan 8.230 nan 0.000 0.451 77 G N -1.109 107.655 108.800 -0.061 0.000 2.184 77 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.206 77 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.206 77 G C 0.085 174.827 174.900 -0.264 0.000 0.995 77 G CA -0.656 44.350 45.100 -0.156 0.000 0.651 77 G HN 0.121 nan 8.290 nan 0.000 0.511 78 F N 1.270 121.249 119.950 0.048 0.000 2.389 78 F HA 0.563 5.088 4.527 -0.005 0.000 0.337 78 F C 0.716 176.541 175.800 0.041 0.000 1.112 78 F CA -0.839 57.193 58.000 0.052 0.000 1.192 78 F CB 0.957 39.995 39.000 0.063 0.000 1.185 78 F HN 0.035 nan 8.300 nan 0.000 0.552 79 N N 3.156 121.989 118.700 0.222 0.000 2.446 79 N HA 0.213 4.952 4.740 -0.002 0.000 0.265 79 N C 0.264 175.853 175.510 0.132 0.000 0.975 79 N CA -0.238 52.892 53.050 0.134 0.000 0.928 79 N CB 1.241 39.779 38.487 0.085 0.000 1.160 79 N HN 0.689 nan 8.380 nan 0.000 0.495 80 L N 2.240 123.521 121.223 0.097 0.000 2.376 80 L HA -0.045 4.294 4.340 -0.002 0.000 0.219 80 L C 1.836 178.737 176.870 0.051 0.000 1.133 80 L CA 0.918 55.800 54.840 0.070 0.000 0.816 80 L CB -0.065 42.021 42.059 0.045 0.000 0.933 80 L HN 0.538 nan 8.230 nan 0.000 0.449 81 T N -1.456 113.127 114.554 0.048 0.000 2.851 81 T HA -0.109 4.239 4.350 -0.002 0.000 0.262 81 T C 1.342 176.067 174.700 0.043 0.000 1.043 81 T CA 1.041 63.163 62.100 0.036 0.000 1.140 81 T CB -0.092 68.794 68.868 0.029 0.000 0.872 81 T HN 0.268 nan 8.240 nan 0.000 0.446 82 D N 1.790 122.225 120.400 0.058 0.000 2.084 82 D HA -0.028 4.611 4.640 -0.002 0.000 0.196 82 D C 1.296 177.639 176.300 0.072 0.000 0.985 82 D CA 1.267 55.306 54.000 0.064 0.000 0.826 82 D CB -0.277 40.570 40.800 0.078 0.000 0.978 82 D HN 0.502 nan 8.370 nan 0.000 0.456 83 T N -0.881 113.731 114.554 0.096 0.000 2.892 83 T HA 0.515 4.864 4.350 -0.002 0.000 0.311 83 T C -2.977 171.759 174.700 0.060 0.000 1.033 83 T CA -2.151 60.002 62.100 0.089 0.000 0.991 83 T CB 2.294 71.245 68.868 0.139 0.000 0.981 83 T HN -0.305 nan 8.240 nan 0.000 0.457 84 P HA 0.042 nan 4.420 nan 0.000 0.267 84 P C 1.199 178.502 177.300 0.005 0.000 1.201 84 P CA -0.465 62.644 63.100 0.016 0.000 0.775 84 P CB 0.447 32.152 31.700 0.007 0.000 0.854 85 M N 4.174 123.772 119.600 -0.005 0.000 2.089 85 M HA -0.197 4.282 4.480 -0.002 0.000 0.257 85 M C 1.471 177.773 176.300 0.004 0.000 1.071 85 M CA 2.131 57.422 55.300 -0.016 0.000 1.096 85 M CB -1.330 31.256 32.600 -0.025 0.000 1.330 85 M HN 0.227 nan 8.290 nan 0.000 0.403 86 V N -2.370 117.552 119.914 0.012 0.000 2.626 86 V HA -0.164 3.954 4.120 -0.002 0.000 0.252 86 V C 2.044 178.178 176.094 0.067 0.000 1.067 86 V CA 2.122 64.448 62.300 0.043 0.000 1.081 86 V CB -1.354 30.479 31.823 0.017 0.000 0.686 86 V HN 0.691 nan 8.190 nan 0.000 0.468 87 E N 0.672 120.895 120.200 0.039 0.000 2.106 87 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 87 E C 2.118 178.752 176.600 0.057 0.000 0.984 87 E CA 1.769 58.203 56.400 0.057 0.000 0.806 87 E CB -0.220 29.502 29.700 0.037 0.000 0.750 87 E HN 0.731 nan 8.360 nan 0.000 0.458 88 I N 0.871 121.430 120.570 -0.018 0.000 2.179 88 I HA -0.307 3.861 4.170 -0.002 0.000 0.242 88 I C 2.602 178.748 176.117 0.047 0.000 1.088 88 I CA 1.268 62.490 61.300 -0.130 0.000 1.357 88 I CB -0.331 37.451 38.000 -0.364 0.000 1.051 88 I HN 0.183 nan 8.210 nan 0.000 0.409 89 Q N -0.267 119.600 119.800 0.113 0.000 2.050 89 Q HA -0.282 4.057 4.340 -0.002 0.000 0.202 89 Q C 2.250 178.361 176.000 0.185 0.000 0.980 89 Q CA 1.974 57.916 55.803 0.232 0.000 0.840 89 Q CB -0.332 28.621 28.738 0.358 0.000 0.898 89 Q HN 0.519 nan 8.270 nan 0.000 0.424 90 H N -0.251 118.858 119.070 0.065 0.000 2.387 90 H HA -0.065 4.489 4.556 -0.003 0.000 0.299 90 H C 1.946 177.285 175.328 0.018 0.000 1.090 90 H CA 1.729 57.785 56.048 0.013 0.000 1.332 90 H CB -0.393 29.371 29.762 0.003 0.000 1.386 90 H HN 0.313 nan 8.280 nan 0.000 0.516 91 G N -0.842 108.005 108.800 0.078 0.000 2.421 91 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.216 91 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.216 91 G C 1.482 176.339 174.900 -0.072 0.000 1.171 91 G CA 0.713 45.818 45.100 0.009 0.000 0.775 91 G HN 0.405 nan 8.290 nan 0.000 0.543 92 F N 1.074 120.979 119.950 -0.075 0.000 2.216 92 F HA -0.032 4.494 4.527 -0.001 0.000 0.300 92 F C 3.109 178.816 175.800 -0.155 0.000 1.085 92 F CA 1.578 59.536 58.000 -0.071 0.000 1.326 92 F CB -0.057 38.933 39.000 -0.017 0.000 1.027 92 F HN 0.176 nan 8.300 nan 0.000 0.497 93 Q N -1.359 118.377 119.800 -0.106 0.000 2.079 93 Q HA -0.249 4.089 4.340 -0.002 0.000 0.200 93 Q C 2.167 178.060 176.000 -0.179 0.000 0.974 93 Q CA 1.728 57.344 55.803 -0.312 0.000 0.840 93 Q CB -0.498 27.947 28.738 -0.487 0.000 0.898 93 Q HN 0.574 nan 8.270 nan 0.000 0.430 94 H N 0.127 119.015 119.070 -0.302 0.000 2.353 94 H HA -0.141 4.413 4.556 -0.004 0.000 0.300 94 H C 2.172 177.401 175.328 -0.166 0.000 1.090 94 H CA 0.969 56.868 56.048 -0.249 0.000 1.327 94 H CB 0.194 29.796 29.762 -0.267 0.000 1.383 94 H HN 0.196 nan 8.280 nan 0.000 0.508 95 L N 1.078 122.163 121.223 -0.230 0.000 1.989 95 L HA -0.212 4.127 4.340 -0.002 0.000 0.211 95 L C 2.184 178.975 176.870 -0.130 0.000 1.071 95 L CA 1.393 56.074 54.840 -0.266 0.000 0.749 95 L CB -0.723 41.138 42.059 -0.330 0.000 0.890 95 L HN 0.306 nan 8.230 nan 0.000 0.431 96 I N -0.733 119.807 120.570 -0.050 0.000 2.226 96 I HA -0.327 3.841 4.170 -0.002 0.000 0.245 96 I C 2.891 179.012 176.117 0.006 0.000 1.100 96 I CA 1.467 62.774 61.300 0.011 0.000 1.374 96 I CB -1.936 36.092 38.000 0.047 0.000 1.057 96 I HN 0.539 nan 8.210 nan 0.000 0.413 97 C N 0.514 119.805 119.300 -0.015 0.000 2.413 97 C HA -0.163 4.296 4.460 -0.002 0.000 0.276 97 C C 3.269 178.295 174.990 0.060 0.000 1.248 97 C CA 1.661 60.696 59.018 0.027 0.000 1.742 97 C CB -0.880 26.872 27.740 0.021 0.000 2.017 97 C HN 0.505 nan 8.230 nan 0.000 0.481 98 S N 0.648 116.339 115.700 -0.014 0.000 2.368 98 S HA -0.061 4.408 4.470 -0.002 0.000 0.224 98 S C 1.667 176.303 174.600 0.060 0.000 1.029 98 S CA 1.549 59.737 58.200 -0.019 0.000 0.988 98 S CB -0.371 62.723 63.200 -0.177 0.000 0.838 98 S HN 0.657 nan 8.310 nan 0.000 0.462 99 L N 1.628 122.871 121.223 0.032 0.000 2.079 99 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 99 L C 1.760 178.693 176.870 0.104 0.000 1.081 99 L CA 0.926 55.805 54.840 0.066 0.000 0.752 99 L CB -0.568 41.522 42.059 0.051 0.000 0.896 99 L HN 0.264 nan 8.230 nan 0.000 0.433 100 N N -0.524 118.241 118.700 0.110 0.000 2.467 100 N HA -0.038 4.701 4.740 -0.002 0.000 0.184 100 N C 0.248 175.833 175.510 0.124 0.000 1.106 100 N CA 0.146 53.260 53.050 0.107 0.000 0.892 100 N CB -0.054 38.489 38.487 0.092 0.000 0.969 100 N HN 0.079 nan 8.380 nan 0.000 0.454 101 F N 3.180 123.141 119.950 0.018 0.000 2.541 101 F HA 0.170 4.698 4.527 0.001 0.000 0.378 101 F C -1.866 173.946 175.800 0.019 0.000 1.068 101 F CA -2.262 55.747 58.000 0.016 0.000 1.199 101 F CB 0.464 39.473 39.000 0.014 0.000 1.091 101 F HN -0.086 nan 8.300 nan 0.000 0.555 102 P HA 0.012 nan 4.420 nan 0.000 0.261 102 P C -1.442 175.705 177.300 -0.256 0.000 1.183 102 P CA 0.401 63.283 63.100 -0.364 0.000 0.761 102 P CB 0.295 31.736 31.700 -0.432 0.000 0.785 103 K N 1.512 121.859 120.400 -0.088 0.000 2.507 103 K HA 0.494 4.813 4.320 -0.002 0.000 0.252 103 K C 0.031 176.616 176.600 -0.025 0.000 0.943 103 K CA -1.006 55.273 56.287 -0.014 0.000 0.808 103 K CB 1.451 33.983 32.500 0.053 0.000 1.142 103 K HN 0.212 nan 8.250 nan 0.000 0.426 104 K N 2.263 122.652 120.400 -0.019 0.000 2.511 104 K HA -0.053 4.266 4.320 -0.002 0.000 0.280 104 K C 0.502 177.094 176.600 -0.014 0.000 1.008 104 K CA 0.932 57.207 56.287 -0.020 0.000 1.050 104 K CB -0.609 31.886 32.500 -0.009 0.000 0.889 104 K HN 0.894 nan 8.250 nan 0.000 0.484 105 E N -2.146 118.036 120.200 -0.029 0.000 4.153 105 E HA -0.189 4.160 4.350 -0.002 0.000 0.376 105 E C -0.157 176.396 176.600 -0.078 0.000 0.598 105 E CA 1.067 57.445 56.400 -0.037 0.000 1.343 105 E CB -1.348 28.348 29.700 -0.008 0.000 1.793 105 E HN 0.560 nan 8.360 nan 0.000 0.392 106 L N 2.065 123.239 121.223 -0.081 0.000 2.305 106 L HA 0.351 4.690 4.340 -0.002 0.000 0.284 106 L C -0.486 176.301 176.870 -0.139 0.000 1.013 106 L CA -0.122 54.633 54.840 -0.143 0.000 0.819 106 L CB 1.364 43.379 42.059 -0.074 0.000 1.227 106 L HN -0.029 nan 8.230 nan 0.000 0.417 107 E N 5.339 125.409 120.200 -0.216 0.000 2.115 107 E HA 0.476 4.824 4.350 -0.002 0.000 0.282 107 E C -1.439 175.084 176.600 -0.129 0.000 0.987 107 E CA -0.484 55.844 56.400 -0.120 0.000 0.797 107 E CB 1.572 31.238 29.700 -0.058 0.000 1.086 107 E HN 0.432 nan 8.360 nan 0.000 0.397 108 L N 3.533 124.759 121.223 0.005 0.000 2.541 108 L HA 0.282 4.621 4.340 -0.002 0.000 0.266 108 L C -1.778 175.163 176.870 0.118 0.000 0.966 108 L CA -0.339 54.555 54.840 0.090 0.000 0.871 108 L CB 1.619 43.759 42.059 0.134 0.000 1.232 108 L HN 0.337 nan 8.230 nan 0.000 0.408 109 Q N 5.167 125.066 119.800 0.165 0.000 2.305 109 Q HA 0.562 4.900 4.340 -0.002 0.000 0.271 109 Q C -1.427 174.691 176.000 0.196 0.000 1.046 109 Q CA -0.247 55.656 55.803 0.167 0.000 0.798 109 Q CB 3.241 32.081 28.738 0.170 0.000 1.286 109 Q HN 0.816 nan 8.270 nan 0.000 0.435 110 I N 0.773 121.438 120.570 0.159 0.000 2.447 110 I HA 0.786 4.955 4.170 -0.002 0.000 0.287 110 I C -0.678 175.493 176.117 0.089 0.000 1.023 110 I CA -0.351 61.033 61.300 0.139 0.000 1.083 110 I CB 1.420 39.488 38.000 0.113 0.000 1.245 110 I HN 0.613 nan 8.210 nan 0.000 0.434 111 G N 5.505 114.302 108.800 -0.004 0.000 2.766 111 G HA2 0.527 4.486 3.960 -0.002 0.000 0.288 111 G HA3 0.527 4.486 3.960 -0.002 0.000 0.288 111 G C -1.786 172.757 174.900 -0.595 0.000 1.408 111 G CA -0.706 44.322 45.100 -0.119 0.000 0.852 111 G HN 0.547 nan 8.290 nan 0.000 0.487 112 N N -0.910 117.579 118.700 -0.352 0.000 2.329 112 N HA 0.704 5.443 4.740 -0.002 0.000 0.282 112 N C -1.067 174.454 175.510 0.017 0.000 1.198 112 N CA -0.327 52.559 53.050 -0.274 0.000 0.790 112 N CB 2.511 40.933 38.487 -0.108 0.000 1.579 112 N HN 0.871 nan 8.380 nan 0.000 0.475 113 A N 0.870 123.782 122.820 0.153 0.000 2.486 113 A HA 0.680 4.999 4.320 -0.002 0.000 0.300 113 A C -1.726 175.909 177.584 0.086 0.000 1.048 113 A CA -0.469 51.665 52.037 0.163 0.000 0.696 113 A CB 1.421 20.632 19.000 0.351 0.000 1.278 113 A HN 0.446 nan 8.150 nan 0.000 0.405 114 L N 1.603 122.770 121.223 -0.093 0.000 2.325 114 L HA 0.738 5.076 4.340 -0.002 0.000 0.281 114 L C -1.623 175.179 176.870 -0.114 0.000 1.004 114 L CA -0.439 54.406 54.840 0.009 0.000 0.823 114 L CB 0.835 42.904 42.059 0.017 0.000 1.236 114 L HN 0.555 nan 8.230 nan 0.000 0.415 115 F N 5.876 125.978 119.950 0.253 0.000 2.361 115 F HA 0.463 4.989 4.527 -0.002 0.000 0.364 115 F C 0.039 176.028 175.800 0.315 0.000 1.117 115 F CA -0.617 57.546 58.000 0.273 0.000 1.071 115 F CB 0.985 40.154 39.000 0.282 0.000 1.188 115 F HN 0.145 nan 8.300 nan 0.000 0.464 116 I N 3.191 123.952 120.570 0.318 0.000 2.321 116 I HA 0.261 4.430 4.170 -0.002 0.000 0.291 116 I C 0.934 177.221 176.117 0.284 0.000 0.998 116 I CA -0.469 60.988 61.300 0.261 0.000 1.227 116 I CB 0.791 38.866 38.000 0.125 0.000 1.368 116 I HN 0.593 nan 8.210 nan 0.000 0.466 117 G N 5.717 114.766 108.800 0.414 0.000 2.559 117 G HA2 0.018 3.977 3.960 -0.002 0.000 0.235 117 G HA3 0.018 3.977 3.960 -0.002 0.000 0.235 117 G C 0.961 175.923 174.900 0.104 0.000 1.266 117 G CA -0.356 44.972 45.100 0.380 0.000 0.847 117 G HN 0.582 nan 8.290 nan 0.000 0.583 118 K N 0.048 120.417 120.400 -0.052 0.000 2.281 118 K HA -0.088 4.231 4.320 -0.002 0.000 0.203 118 K C 1.286 177.656 176.600 -0.384 0.000 1.046 118 K CA 1.143 57.257 56.287 -0.288 0.000 0.938 118 K CB 0.018 32.227 32.500 -0.486 0.000 0.737 118 K HN 0.675 nan 8.250 nan 0.000 0.458 119 H N -1.001 118.122 119.070 0.088 0.000 2.755 119 H HA 0.139 4.694 4.556 -0.002 0.000 0.273 119 H C 0.300 175.661 175.328 0.056 0.000 1.055 119 H CA -0.640 55.446 56.048 0.063 0.000 1.191 119 H CB 0.170 29.966 29.762 0.058 0.000 1.536 119 H HN -0.015 nan 8.280 nan 0.000 0.529 120 L N 1.663 122.964 121.223 0.130 0.000 2.467 120 L HA 0.051 4.390 4.340 -0.002 0.000 0.270 120 L C 0.463 177.374 176.870 0.068 0.000 1.205 120 L CA 0.537 55.431 54.840 0.092 0.000 0.828 120 L CB 0.565 42.675 42.059 0.085 0.000 1.101 120 L HN -0.073 nan 8.230 nan 0.000 0.479 121 K N 4.724 125.152 120.400 0.047 0.000 2.901 121 K HA 0.321 4.640 4.320 -0.002 0.000 0.199 121 K C -2.405 174.210 176.600 0.026 0.000 1.140 121 K CA -1.483 54.827 56.287 0.038 0.000 1.030 121 K CB 0.349 32.870 32.500 0.034 0.000 1.437 121 K HN 0.403 nan 8.250 nan 0.000 0.552 122 P HA 0.014 nan 4.420 nan 0.000 0.271 122 P C -0.250 177.090 177.300 0.067 0.000 1.218 122 P CA -0.149 62.977 63.100 0.043 0.000 0.780 122 P CB 0.884 32.637 31.700 0.088 0.000 0.901 123 L N 2.239 123.512 121.223 0.082 0.000 2.367 123 L HA 0.144 4.483 4.340 -0.002 0.000 0.275 123 L C 1.972 178.932 176.870 0.151 0.000 1.129 123 L CA -0.363 54.540 54.840 0.105 0.000 0.839 123 L CB 0.424 42.545 42.059 0.103 0.000 1.133 123 L HN 0.433 nan 8.230 nan 0.000 0.453 124 A N 4.024 126.903 122.820 0.099 0.000 1.940 124 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 124 A C 2.288 179.929 177.584 0.095 0.000 1.176 124 A CA 1.792 53.879 52.037 0.082 0.000 0.631 124 A CB -0.372 18.659 19.000 0.051 0.000 0.814 124 A HN 0.897 nan 8.150 nan 0.000 0.446 125 K N -1.413 119.055 120.400 0.112 0.000 2.032 125 K HA -0.208 4.111 4.320 -0.002 0.000 0.209 125 K C 1.863 178.571 176.600 0.180 0.000 1.048 125 K CA 1.873 58.235 56.287 0.125 0.000 0.927 125 K CB -0.387 32.185 32.500 0.120 0.000 0.712 125 K HN 0.418 nan 8.250 nan 0.000 0.441 126 F N 1.907 121.916 119.950 0.098 0.000 2.095 126 F HA -0.196 4.329 4.527 -0.002 0.000 0.298 126 F C 1.864 177.723 175.800 0.099 0.000 1.104 126 F CA 1.474 59.561 58.000 0.146 0.000 1.232 126 F CB -0.254 38.808 39.000 0.103 0.000 0.987 126 F HN -0.022 nan 8.300 nan 0.000 0.475 127 L N 0.134 121.401 121.223 0.072 0.000 2.046 127 L HA -0.264 4.074 4.340 -0.002 0.000 0.208 127 L C 2.498 179.296 176.870 -0.120 0.000 1.077 127 L CA 1.796 56.597 54.840 -0.065 0.000 0.747 127 L CB -1.013 41.067 42.059 0.036 0.000 0.896 127 L HN 0.336 nan 8.230 nan 0.000 0.432 128 N N 0.026 118.697 118.700 -0.048 0.000 2.166 128 N HA -0.206 4.533 4.740 -0.002 0.000 0.186 128 N C 1.334 176.804 175.510 -0.067 0.000 1.019 128 N CA 1.522 54.544 53.050 -0.046 0.000 0.856 128 N CB 0.090 38.573 38.487 -0.007 0.000 0.993 128 N HN 0.272 nan 8.380 nan 0.000 0.426 129 D N 0.396 120.760 120.400 -0.061 0.000 2.097 129 D HA -0.140 4.499 4.640 -0.002 0.000 0.195 129 D C 2.105 178.301 176.300 -0.174 0.000 0.989 129 D CA 1.399 55.363 54.000 -0.060 0.000 0.827 129 D CB -0.324 40.544 40.800 0.115 0.000 0.966 129 D HN 0.320 nan 8.370 nan 0.000 0.456 130 V N -0.907 118.804 119.914 -0.339 0.000 2.427 130 V HA -0.139 3.980 4.120 -0.002 0.000 0.248 130 V C 1.955 177.967 176.094 -0.135 0.000 1.051 130 V CA 1.298 63.417 62.300 -0.301 0.000 1.048 130 V CB -0.609 30.824 31.823 -0.650 0.000 0.666 130 V HN -0.004 nan 8.190 nan 0.000 0.456 131 K N 1.412 121.721 120.400 -0.152 0.000 2.057 131 K HA -0.107 4.212 4.320 -0.002 0.000 0.207 131 K C 2.403 178.958 176.600 -0.075 0.000 1.049 131 K CA 2.186 58.410 56.287 -0.106 0.000 0.931 131 K CB -0.526 31.908 32.500 -0.109 0.000 0.714 131 K HN 0.796 nan 8.250 nan 0.000 0.440 132 T N -0.995 113.514 114.554 -0.076 0.000 2.937 132 T HA 0.030 4.379 4.350 -0.002 0.000 0.260 132 T C 1.791 176.437 174.700 -0.089 0.000 1.051 132 T CA 0.643 62.703 62.100 -0.066 0.000 1.141 132 T CB -0.079 68.758 68.868 -0.052 0.000 0.879 132 T HN 0.051 nan 8.240 nan 0.000 0.459 133 L N -1.901 119.245 121.223 -0.128 0.000 2.556 133 L HA 0.367 4.705 4.340 -0.002 0.000 0.226 133 L C 1.018 177.646 176.870 -0.404 0.000 1.089 133 L CA 0.395 55.076 54.840 -0.264 0.000 0.864 133 L CB 0.189 42.034 42.059 -0.357 0.000 1.067 133 L HN 0.187 nan 8.230 nan 0.000 0.477 134 Y N -0.084 120.094 120.300 -0.204 0.000 2.682 134 Y HA 0.092 4.641 4.550 -0.001 0.000 0.251 134 Y C 0.432 176.261 175.900 -0.120 0.000 1.172 134 Y CA -1.175 56.817 58.100 -0.179 0.000 1.186 134 Y CB 0.090 38.394 38.460 -0.260 0.000 1.216 134 Y HN 0.192 nan 8.280 nan 0.000 0.540 135 E N 0.053 120.259 120.200 0.011 0.000 1.580 135 E HA -0.225 4.123 4.350 -0.002 0.000 0.174 135 E C -0.903 175.708 176.600 0.019 0.000 1.177 135 E CA 0.714 57.121 56.400 0.012 0.000 0.512 135 E CB -1.512 28.203 29.700 0.025 0.000 1.034 135 E HN 0.139 nan 8.360 nan 0.000 0.266 136 T N 2.469 117.013 114.554 -0.017 0.000 2.837 136 T HA 0.251 4.600 4.350 -0.002 0.000 0.285 136 T C -0.018 174.628 174.700 -0.091 0.000 0.984 136 T CA -0.698 61.370 62.100 -0.053 0.000 1.049 136 T CB 1.170 69.969 68.868 -0.115 0.000 0.947 136 T HN 0.342 nan 8.240 nan 0.000 0.472 137 E N 1.553 121.698 120.200 -0.092 0.000 2.216 137 E HA 0.505 4.854 4.350 -0.002 0.000 0.279 137 E C -0.881 175.410 176.600 -0.515 0.000 0.997 137 E CA -0.726 55.495 56.400 -0.298 0.000 0.817 137 E CB 1.547 31.125 29.700 -0.205 0.000 1.096 137 E HN 0.245 nan 8.360 nan 0.000 0.393 138 V N 4.158 123.669 119.914 -0.671 0.000 2.448 138 V HA 0.420 4.538 4.120 -0.002 0.000 0.295 138 V C -0.893 174.721 176.094 -0.800 0.000 1.025 138 V CA -0.671 61.298 62.300 -0.552 0.000 0.859 138 V CB 0.522 32.179 31.823 -0.276 0.000 0.988 138 V HN 0.514 nan 8.190 nan 0.000 0.431 139 F N 1.745 121.494 119.950 -0.335 0.000 2.540 139 F HA 0.529 5.055 4.527 -0.002 0.000 0.317 139 F C 0.504 176.231 175.800 -0.121 0.000 1.104 139 F CA -0.587 57.257 58.000 -0.259 0.000 0.913 139 F CB 2.189 40.947 39.000 -0.404 0.000 1.170 139 F HN 0.391 nan 8.300 nan 0.000 0.450 140 S N 1.586 117.351 115.700 0.107 0.000 2.465 140 S HA 0.584 5.052 4.470 -0.002 0.000 0.279 140 S C -0.493 174.129 174.600 0.036 0.000 1.201 140 S CA -0.115 58.118 58.200 0.056 0.000 1.053 140 S CB 0.146 63.355 63.200 0.015 0.000 0.953 140 S HN 0.648 nan 8.310 nan 0.000 0.488 141 T N 4.011 118.537 114.554 -0.045 0.000 2.848 141 T HA 0.261 4.610 4.350 -0.002 0.000 0.285 141 T C -1.111 173.352 174.700 -0.395 0.000 0.995 141 T CA -0.658 61.287 62.100 -0.258 0.000 0.970 141 T CB 1.352 69.957 68.868 -0.439 0.000 0.976 141 T HN 0.586 nan 8.240 nan 0.000 0.441 142 D N 2.291 122.502 120.400 -0.315 0.000 2.453 142 D HA 0.203 4.842 4.640 -0.002 0.000 0.223 142 D C 0.182 176.353 176.300 -0.215 0.000 1.183 142 D CA -0.713 53.166 54.000 -0.200 0.000 0.933 142 D CB 0.036 40.775 40.800 -0.101 0.000 1.038 142 D HN 0.362 nan 8.370 nan 0.000 0.513 143 F N 1.094 121.066 119.950 0.037 0.000 2.748 143 F HA -0.075 4.450 4.527 -0.002 0.000 0.299 143 F C 2.636 178.461 175.800 0.042 0.000 1.154 143 F CA 0.341 58.365 58.000 0.040 0.000 1.446 143 F CB -0.268 38.765 39.000 0.055 0.000 1.112 143 F HN 0.348 nan 8.300 nan 0.000 0.584 144 S N -0.601 115.209 115.700 0.183 0.000 2.469 144 S HA -0.161 4.308 4.470 -0.002 0.000 0.238 144 S C 1.109 175.761 174.600 0.086 0.000 0.998 144 S CA 0.820 59.099 58.200 0.132 0.000 0.957 144 S CB -0.462 62.809 63.200 0.118 0.000 0.764 144 S HN 0.308 nan 8.310 nan 0.000 0.514 145 N N 0.703 119.439 118.700 0.059 0.000 2.936 145 N HA 0.285 5.023 4.740 -0.002 0.000 0.243 145 N C 0.255 175.789 175.510 0.040 0.000 1.149 145 N CA -0.422 52.648 53.050 0.032 0.000 0.914 145 N CB 0.437 38.924 38.487 0.001 0.000 1.179 145 N HN 0.238 nan 8.380 nan 0.000 0.502 146 I N 1.353 121.968 120.570 0.075 0.000 2.286 146 I HA -0.176 3.993 4.170 -0.002 0.000 0.248 146 I C 2.162 178.310 176.117 0.052 0.000 1.115 146 I CA 1.205 62.569 61.300 0.106 0.000 1.392 146 I CB -0.208 37.856 38.000 0.107 0.000 1.065 146 I HN 0.473 nan 8.210 nan 0.000 0.418 147 S N 0.011 115.724 115.700 0.021 0.000 2.356 147 S HA -0.160 4.309 4.470 -0.002 0.000 0.223 147 S C 2.272 176.856 174.600 -0.027 0.000 1.032 147 S CA 1.379 59.576 58.200 -0.005 0.000 1.005 147 S CB -0.481 62.715 63.200 -0.007 0.000 0.867 147 S HN 0.549 nan 8.310 nan 0.000 0.449 148 A N 1.108 123.909 122.820 -0.031 0.000 1.929 148 A HA 0.327 4.646 4.320 -0.002 0.000 0.216 148 A C 2.433 179.962 177.584 -0.091 0.000 1.176 148 A CA 1.627 53.630 52.037 -0.056 0.000 0.628 148 A CB -1.246 17.723 19.000 -0.052 0.000 0.816 148 A HN 0.739 nan 8.150 nan 0.000 0.444 149 A N -0.028 122.737 122.820 -0.091 0.000 1.902 149 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 149 A C 2.133 179.635 177.584 -0.137 0.000 1.181 149 A CA 1.958 53.900 52.037 -0.158 0.000 0.623 149 A CB -0.459 18.460 19.000 -0.135 0.000 0.818 149 A HN 0.530 nan 8.150 nan 0.000 0.443 150 K N -0.956 119.406 120.400 -0.064 0.000 2.057 150 K HA -0.251 4.067 4.320 -0.002 0.000 0.207 150 K C 2.319 178.834 176.600 -0.142 0.000 1.049 150 K CA 1.824 58.053 56.287 -0.098 0.000 0.931 150 K CB -0.135 32.324 32.500 -0.069 0.000 0.714 150 K HN 0.419 nan 8.250 nan 0.000 0.440 151 Q N 1.354 121.085 119.800 -0.114 0.000 2.119 151 Q HA -0.180 4.158 4.340 -0.002 0.000 0.201 151 Q C 1.731 177.651 176.000 -0.134 0.000 0.972 151 Q CA 1.900 57.638 55.803 -0.110 0.000 0.847 151 Q CB -0.106 28.584 28.738 -0.081 0.000 0.903 151 Q HN 0.428 nan 8.270 nan 0.000 0.433 152 E N -0.404 119.698 120.200 -0.164 0.000 2.058 152 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 152 E C 1.879 178.319 176.600 -0.268 0.000 0.997 152 E CA 1.584 57.869 56.400 -0.192 0.000 0.801 152 E CB -0.226 29.348 29.700 -0.210 0.000 0.746 152 E HN 0.534 nan 8.360 nan 0.000 0.450 153 I N 1.203 121.510 120.570 -0.439 0.000 2.202 153 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 153 I C 2.254 178.247 176.117 -0.207 0.000 1.091 153 I CA 0.773 61.722 61.300 -0.586 0.000 1.368 153 I CB -0.394 37.172 38.000 -0.723 0.000 1.058 153 I HN 0.120 nan 8.210 nan 0.000 0.410 154 N N 0.637 119.230 118.700 -0.177 0.000 2.120 154 N HA -0.139 4.600 4.740 -0.002 0.000 0.188 154 N C 2.029 177.490 175.510 -0.082 0.000 1.024 154 N CA 1.522 54.504 53.050 -0.114 0.000 0.852 154 N CB -0.344 38.071 38.487 -0.120 0.000 1.003 154 N HN 0.197 nan 8.380 nan 0.000 0.424 155 S N -0.296 115.353 115.700 -0.083 0.000 2.402 155 S HA -0.143 4.325 4.470 -0.002 0.000 0.229 155 S C 1.713 176.276 174.600 -0.063 0.000 1.021 155 S CA 0.888 59.045 58.200 -0.071 0.000 0.974 155 S CB -0.269 62.891 63.200 -0.067 0.000 0.800 155 S HN 0.516 nan 8.310 nan 0.000 0.484 156 H N 1.273 120.270 119.070 -0.121 0.000 2.321 156 H HA 0.005 4.560 4.556 -0.002 0.000 0.300 156 H C 1.881 177.107 175.328 -0.169 0.000 1.087 156 H CA 1.770 57.755 56.048 -0.104 0.000 1.319 156 H CB -0.403 29.368 29.762 0.015 0.000 1.379 156 H HN 0.131 nan 8.280 nan 0.000 0.501 157 V N 0.704 120.551 119.914 -0.112 0.000 2.343 157 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 157 V C 2.412 178.373 176.094 -0.222 0.000 1.051 157 V CA 2.198 64.381 62.300 -0.194 0.000 1.036 157 V CB -0.557 31.293 31.823 0.044 0.000 0.654 157 V HN 0.552 nan 8.190 nan 0.000 0.451 158 E N -0.275 119.836 120.200 -0.147 0.000 2.058 158 E HA -0.289 4.060 4.350 -0.002 0.000 0.194 158 E C 2.279 178.773 176.600 -0.176 0.000 0.997 158 E CA 1.840 58.164 56.400 -0.127 0.000 0.801 158 E CB -0.202 29.440 29.700 -0.095 0.000 0.746 158 E HN 0.465 nan 8.360 nan 0.000 0.450 159 M N 0.475 119.942 119.600 -0.222 0.000 2.086 159 M HA -0.189 4.290 4.480 -0.002 0.000 0.261 159 M C 1.812 177.932 176.300 -0.300 0.000 1.067 159 M CA 1.650 56.809 55.300 -0.234 0.000 1.116 159 M CB -0.354 32.115 32.600 -0.218 0.000 1.348 159 M HN 0.116 nan 8.290 nan 0.000 0.407 160 Q N -0.166 119.355 119.800 -0.465 0.000 2.291 160 Q HA -0.051 4.288 4.340 -0.002 0.000 0.205 160 Q C 1.535 177.372 176.000 -0.271 0.000 0.970 160 Q CA 1.821 57.336 55.803 -0.481 0.000 0.876 160 Q CB -0.630 27.474 28.738 -1.056 0.000 0.935 160 Q HN 0.740 nan 8.270 nan 0.000 0.455 161 T N -2.215 112.211 114.554 -0.213 0.000 3.223 161 T HA 0.177 4.526 4.350 -0.002 0.000 0.259 161 T C 0.176 174.755 174.700 -0.202 0.000 1.015 161 T CA -0.478 61.578 62.100 -0.074 0.000 0.908 161 T CB 0.243 69.140 68.868 0.048 0.000 1.054 161 T HN -0.040 nan 8.240 nan 0.000 0.567 162 K N 0.751 120.968 120.400 -0.305 0.000 3.071 162 K HA -0.200 4.119 4.320 -0.002 0.000 0.265 162 K C 1.222 177.726 176.600 -0.161 0.000 1.060 162 K CA 0.800 56.904 56.287 -0.305 0.000 0.767 162 K CB -2.439 29.732 32.500 -0.548 0.000 1.241 162 K HN 1.173 nan 8.250 nan 0.000 0.486 163 G N -0.426 108.299 108.800 -0.124 0.000 2.179 163 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.260 163 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.260 163 G C 0.893 175.766 174.900 -0.045 0.000 0.977 163 G CA 0.649 45.701 45.100 -0.081 0.000 0.641 163 G HN 0.285 nan 8.290 nan 0.000 0.533 164 K N -0.346 120.044 120.400 -0.015 0.000 2.262 164 K HA 0.280 4.599 4.320 -0.002 0.000 0.200 164 K C 1.036 177.655 176.600 0.032 0.000 1.049 164 K CA 0.688 56.993 56.287 0.029 0.000 0.979 164 K CB 0.422 32.983 32.500 0.102 0.000 0.773 164 K HN 0.406 nan 8.250 nan 0.000 0.474 165 V N 2.765 122.694 119.914 0.024 0.000 2.293 165 V HA 0.206 4.325 4.120 -0.002 0.000 0.275 165 V C -0.290 175.797 176.094 -0.012 0.000 1.021 165 V CA -0.732 61.580 62.300 0.021 0.000 0.815 165 V CB 1.454 33.306 31.823 0.049 0.000 1.025 165 V HN -0.230 nan 8.190 nan 0.000 0.448 166 V N 3.381 123.283 119.914 -0.020 0.000 2.483 166 V HA 0.730 4.849 4.120 -0.002 0.000 0.295 166 V C 1.083 177.151 176.094 -0.043 0.000 1.035 166 V CA 0.240 62.518 62.300 -0.037 0.000 0.896 166 V CB 1.313 33.114 31.823 -0.037 0.000 0.986 166 V HN 1.078 nan 8.190 nan 0.000 0.447 167 G N 3.598 112.363 108.800 -0.058 0.000 2.295 167 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.287 167 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.287 167 G C 0.512 175.362 174.900 -0.084 0.000 1.055 167 G CA 0.550 45.606 45.100 -0.074 0.000 0.922 167 G HN 0.951 nan 8.290 nan 0.000 0.503 168 L N -0.220 120.954 121.223 -0.082 0.000 2.013 168 L HA 0.134 4.473 4.340 -0.002 0.000 0.212 168 L C 1.632 178.396 176.870 -0.176 0.000 1.073 168 L CA 1.865 56.655 54.840 -0.082 0.000 0.753 168 L CB -0.077 41.961 42.059 -0.034 0.000 0.890 168 L HN 0.468 nan 8.230 nan 0.000 0.432 169 I N 0.252 120.650 120.570 -0.286 0.000 2.304 169 I HA 0.121 4.289 4.170 -0.002 0.000 0.291 169 I C 0.849 176.817 176.117 -0.248 0.000 1.018 169 I CA -0.408 60.623 61.300 -0.449 0.000 1.260 169 I CB 1.180 38.773 38.000 -0.677 0.000 1.390 169 I HN 0.226 nan 8.210 nan 0.000 0.475 170 Q N 3.375 123.067 119.800 -0.180 0.000 2.165 170 Q HA 0.161 4.499 4.340 -0.002 0.000 0.197 170 Q C -0.171 175.781 176.000 -0.080 0.000 0.952 170 Q CA 1.170 56.912 55.803 -0.101 0.000 0.848 170 Q CB 0.438 29.139 28.738 -0.062 0.000 0.931 170 Q HN 0.607 nan 8.270 nan 0.000 0.470 171 D N -0.078 120.279 120.400 -0.070 0.000 2.738 171 D HA 0.381 5.020 4.640 -0.002 0.000 0.237 171 D C -1.094 175.205 176.300 -0.002 0.000 1.123 171 D CA -0.544 53.441 54.000 -0.025 0.000 0.856 171 D CB 2.412 43.218 40.800 0.010 0.000 1.552 171 D HN -0.087 nan 8.370 nan 0.000 0.480 172 L N 1.555 122.792 121.223 0.025 0.000 2.356 172 L HA 0.307 4.646 4.340 -0.002 0.000 0.277 172 L C -0.293 176.623 176.870 0.075 0.000 0.996 172 L CA -0.552 54.338 54.840 0.083 0.000 0.822 172 L CB 1.473 43.575 42.059 0.072 0.000 1.256 172 L HN 0.146 nan 8.230 nan 0.000 0.413 173 K N 6.399 126.846 120.400 0.078 0.000 2.436 173 K HA 0.135 4.453 4.320 -0.002 0.000 0.275 173 K C -1.650 174.967 176.600 0.028 0.000 0.999 173 K CA -1.059 55.253 56.287 0.042 0.000 0.980 173 K CB 0.506 33.022 32.500 0.026 0.000 0.919 173 K HN 0.461 nan 8.250 nan 0.000 0.484 174 P HA -0.148 nan 4.420 nan 0.000 0.222 174 P C 0.124 177.446 177.300 0.037 0.000 1.147 174 P CA 1.295 64.421 63.100 0.044 0.000 0.790 174 P CB 0.118 31.840 31.700 0.038 0.000 0.780 175 N N -1.295 117.410 118.700 0.008 0.000 2.251 175 N HA 0.016 4.755 4.740 -0.002 0.000 0.217 175 N C -0.159 175.309 175.510 -0.069 0.000 1.124 175 N CA 0.011 53.057 53.050 -0.005 0.000 0.843 175 N CB -1.190 37.297 38.487 -0.001 0.000 1.024 175 N HN -0.151 nan 8.380 nan 0.000 0.501 176 T N 1.907 116.374 114.554 -0.144 0.000 2.934 176 T HA 0.122 4.470 4.350 -0.002 0.000 0.306 176 T C 1.549 175.926 174.700 -0.540 0.000 1.042 176 T CA 0.014 61.886 62.100 -0.379 0.000 1.145 176 T CB 0.539 69.082 68.868 -0.541 0.000 0.982 176 T HN 0.451 nan 8.240 nan 0.000 0.544 177 I N -0.278 120.019 120.570 -0.456 0.000 4.403 177 I HA 0.534 4.702 4.170 -0.002 0.000 0.331 177 I C 0.099 176.120 176.117 -0.160 0.000 1.327 177 I CA -0.261 60.902 61.300 -0.229 0.000 1.175 177 I CB 0.494 38.468 38.000 -0.043 0.000 1.165 177 I HN 0.453 nan 8.210 nan 0.000 0.413 178 M N 1.840 121.259 119.600 -0.302 0.000 2.426 178 M HA 0.547 5.025 4.480 -0.002 0.000 0.289 178 M C -2.281 173.992 176.300 -0.045 0.000 1.168 178 M CA -0.491 54.789 55.300 -0.033 0.000 0.933 178 M CB 2.931 35.519 32.600 -0.021 0.000 1.750 178 M HN -0.122 nan 8.290 nan 0.000 0.494 179 V N 4.553 124.609 119.914 0.236 0.000 2.588 179 V HA 0.577 4.696 4.120 -0.002 0.000 0.304 179 V C -1.080 175.216 176.094 0.337 0.000 1.042 179 V CA -0.720 61.739 62.300 0.265 0.000 0.877 179 V CB 2.061 34.150 31.823 0.443 0.000 0.996 179 V HN 0.817 nan 8.190 nan 0.000 0.425 180 L N 6.504 127.843 121.223 0.193 0.000 2.313 180 L HA 0.837 5.176 4.340 -0.002 0.000 0.283 180 L C -0.691 176.338 176.870 0.264 0.000 1.013 180 L CA -0.536 54.423 54.840 0.199 0.000 0.816 180 L CB 1.611 43.703 42.059 0.054 0.000 1.236 180 L HN 0.633 nan 8.230 nan 0.000 0.419 181 V N 1.987 122.115 119.914 0.357 0.000 2.680 181 V HA 0.616 4.735 4.120 -0.002 0.000 0.309 181 V C -0.836 175.369 176.094 0.185 0.000 1.052 181 V CA -0.730 61.795 62.300 0.375 0.000 0.908 181 V CB 1.692 33.852 31.823 0.562 0.000 1.001 181 V HN 0.859 nan 8.190 nan 0.000 0.431 182 N N 2.293 121.067 118.700 0.123 0.000 2.314 182 N HA 0.593 5.332 4.740 -0.002 0.000 0.304 182 N C -1.735 173.779 175.510 0.007 0.000 1.073 182 N CA -0.332 52.655 53.050 -0.105 0.000 0.822 182 N CB 2.594 41.087 38.487 0.011 0.000 1.280 182 N HN 0.897 nan 8.380 nan 0.000 0.489 183 Y N 0.881 121.306 120.300 0.208 0.000 2.553 183 Y HA 0.672 5.221 4.550 -0.002 0.000 0.347 183 Y C -0.796 175.212 175.900 0.180 0.000 1.019 183 Y CA -1.150 57.064 58.100 0.190 0.000 1.032 183 Y CB 1.385 39.941 38.460 0.160 0.000 1.284 183 Y HN 0.346 nan 8.280 nan 0.000 0.466 184 I N 2.535 123.317 120.570 0.353 0.000 2.619 184 I HA 0.444 4.612 4.170 -0.002 0.000 0.292 184 I C -1.670 174.631 176.117 0.308 0.000 1.100 184 I CA -0.557 60.913 61.300 0.283 0.000 1.043 184 I CB 1.897 40.020 38.000 0.204 0.000 1.239 184 I HN 0.959 nan 8.210 nan 0.000 0.420 185 H N 7.347 126.532 119.070 0.192 0.000 2.679 185 H HA 0.422 4.977 4.556 -0.002 0.000 0.360 185 H C -2.347 173.093 175.328 0.187 0.000 1.105 185 H CA -0.556 55.589 56.048 0.161 0.000 1.196 185 H CB 2.188 32.007 29.762 0.095 0.000 1.636 185 H HN 0.603 nan 8.280 nan 0.000 0.531 186 F N 5.245 124.777 119.950 -0.696 0.000 2.557 186 F HA 0.427 4.953 4.527 -0.002 0.000 0.316 186 F C -1.596 173.838 175.800 -0.611 0.000 1.141 186 F CA -0.588 57.121 58.000 -0.484 0.000 0.922 186 F CB 1.238 40.080 39.000 -0.262 0.000 1.194 186 F HN 0.489 nan 8.300 nan 0.000 0.443 187 K N 5.366 125.154 120.400 -1.021 0.000 2.565 187 K HA 0.847 5.166 4.320 -0.002 0.000 0.249 187 K C -2.046 174.003 176.600 -0.918 0.000 0.958 187 K CA -0.601 55.214 56.287 -0.787 0.000 0.806 187 K CB 1.710 34.021 32.500 -0.315 0.000 1.194 187 K HN 0.832 nan 8.250 nan 0.000 0.434 188 A N 3.273 125.524 122.820 -0.948 0.000 2.539 188 A HA 0.571 4.890 4.320 -0.002 0.000 0.296 188 A C -1.696 175.648 177.584 -0.401 0.000 1.073 188 A CA -0.790 50.803 52.037 -0.740 0.000 0.700 188 A CB 1.847 20.166 19.000 -1.135 0.000 1.296 188 A HN 0.608 nan 8.150 nan 0.000 0.405 189 Q N 0.191 119.901 119.800 -0.149 0.000 2.245 189 Q HA 0.462 4.801 4.340 -0.002 0.000 0.256 189 Q C -1.156 174.940 176.000 0.159 0.000 0.942 189 Q CA 0.085 55.869 55.803 -0.032 0.000 0.896 189 Q CB 0.948 29.698 28.738 0.021 0.000 1.272 189 Q HN 0.684 nan 8.270 nan 0.000 0.442 190 W N 0.848 122.318 121.300 0.282 0.000 2.170 190 W HA 0.173 4.831 4.660 -0.003 0.000 0.342 190 W C 1.232 177.806 176.519 0.092 0.000 1.294 190 W CA -0.084 57.362 57.345 0.168 0.000 1.246 190 W CB 0.512 30.034 29.460 0.103 0.000 1.156 190 W HN 0.847 nan 8.180 nan 0.000 0.572 191 A N 2.622 125.638 122.820 0.328 0.000 1.933 191 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 191 A C 0.861 178.498 177.584 0.087 0.000 1.175 191 A CA 1.151 53.284 52.037 0.160 0.000 0.628 191 A CB -0.329 18.732 19.000 0.102 0.000 0.814 191 A HN 0.663 nan 8.150 nan 0.000 0.444 192 N N 0.602 119.336 118.700 0.057 0.000 2.706 192 N HA 0.320 5.059 4.740 -0.002 0.000 0.240 192 N C -3.103 172.364 175.510 -0.072 0.000 1.039 192 N CA -1.155 51.855 53.050 -0.065 0.000 0.888 192 N CB 1.186 39.535 38.487 -0.230 0.000 1.128 192 N HN 0.127 nan 8.380 nan 0.000 0.512 193 P HA 0.099 nan 4.420 nan 0.000 0.270 193 P C -0.313 176.965 177.300 -0.037 0.000 1.223 193 P CA 0.147 63.360 63.100 0.188 0.000 0.785 193 P CB 0.465 32.303 31.700 0.231 0.000 0.923 194 F N 0.140 120.160 119.950 0.116 0.000 2.389 194 F HA 0.161 4.687 4.527 -0.002 0.000 0.337 194 F C 1.323 177.159 175.800 0.059 0.000 1.112 194 F CA 0.115 58.138 58.000 0.037 0.000 1.192 194 F CB 0.287 39.300 39.000 0.023 0.000 1.185 194 F HN 0.193 nan 8.300 nan 0.000 0.552 195 D N 4.563 125.083 120.400 0.200 0.000 2.316 195 D HA 0.148 4.787 4.640 -0.002 0.000 0.245 195 D C -1.589 174.799 176.300 0.146 0.000 1.171 195 D CA -2.442 51.638 54.000 0.134 0.000 0.856 195 D CB 1.342 42.182 40.800 0.068 0.000 1.090 195 D HN 0.122 nan 8.370 nan 0.000 0.476 196 P HA -0.145 nan 4.420 nan 0.000 0.225 196 P C 1.146 178.499 177.300 0.089 0.000 1.148 196 P CA 0.703 63.870 63.100 0.112 0.000 0.779 196 P CB 0.078 31.838 31.700 0.101 0.000 0.780 197 S N -0.223 115.524 115.700 0.078 0.000 2.474 197 S HA -0.054 4.415 4.470 -0.002 0.000 0.235 197 S C 1.610 176.254 174.600 0.072 0.000 0.997 197 S CA 0.711 58.950 58.200 0.064 0.000 0.949 197 S CB -0.748 62.482 63.200 0.050 0.000 0.766 197 S HN 0.211 nan 8.310 nan 0.000 0.517 198 K N 0.775 121.227 120.400 0.087 0.000 2.358 198 K HA 0.181 4.500 4.320 -0.002 0.000 0.197 198 K C -0.224 176.461 176.600 0.143 0.000 1.025 198 K CA 0.028 56.380 56.287 0.107 0.000 1.104 198 K CB 0.454 32.996 32.500 0.071 0.000 0.855 198 K HN 0.221 nan 8.250 nan 0.000 0.531 199 T N 2.164 116.787 114.554 0.115 0.000 2.814 199 T HA 0.038 4.387 4.350 -0.002 0.000 0.297 199 T C -0.158 174.599 174.700 0.095 0.000 0.956 199 T CA -0.163 61.996 62.100 0.098 0.000 1.123 199 T CB 0.954 69.864 68.868 0.069 0.000 0.902 199 T HN 0.070 nan 8.240 nan 0.000 0.528 200 E N 2.807 123.069 120.200 0.103 0.000 2.290 200 E HA 0.080 4.429 4.350 -0.002 0.000 0.277 200 E C 0.526 177.164 176.600 0.063 0.000 1.035 200 E CA -0.294 56.155 56.400 0.082 0.000 0.873 200 E CB 0.426 30.176 29.700 0.083 0.000 1.029 200 E HN 0.395 nan 8.360 nan 0.000 0.419 201 D N 2.233 122.665 120.400 0.052 0.000 2.123 201 D HA -0.116 4.523 4.640 -0.002 0.000 0.196 201 D C -0.094 176.231 176.300 0.042 0.000 0.992 201 D CA 1.242 55.270 54.000 0.046 0.000 0.833 201 D CB 0.148 40.971 40.800 0.038 0.000 0.954 201 D HN 0.271 nan 8.370 nan 0.000 0.455 202 S N -0.474 115.248 115.700 0.037 0.000 2.737 202 S HA 0.456 4.925 4.470 -0.002 0.000 0.269 202 S C -1.125 173.490 174.600 0.025 0.000 1.150 202 S CA -0.499 57.720 58.200 0.031 0.000 1.077 202 S CB 0.784 63.998 63.200 0.024 0.000 1.075 202 S HN -0.095 nan 8.310 nan 0.000 0.476 203 S N 2.317 118.036 115.700 0.031 0.000 2.570 203 S HA 0.615 5.084 4.470 -0.002 0.000 0.286 203 S C -0.631 173.989 174.600 0.034 0.000 1.099 203 S CA -0.662 57.548 58.200 0.017 0.000 0.913 203 S CB 1.987 65.194 63.200 0.011 0.000 1.085 203 S HN 0.651 nan 8.310 nan 0.000 0.480 204 S N 1.707 117.412 115.700 0.009 0.000 2.545 204 S HA 0.511 4.980 4.470 -0.002 0.000 0.275 204 S C -0.934 173.702 174.600 0.061 0.000 1.299 204 S CA -0.277 57.939 58.200 0.027 0.000 1.048 204 S CB 0.048 63.238 63.200 -0.017 0.000 0.938 204 S HN 0.520 nan 8.310 nan 0.000 0.496 205 F N 3.343 123.260 119.950 -0.055 0.000 2.518 205 F HA 0.507 5.032 4.527 -0.002 0.000 0.323 205 F C -0.833 174.937 175.800 -0.050 0.000 1.129 205 F CA -1.152 56.810 58.000 -0.062 0.000 0.920 205 F CB 0.851 39.805 39.000 -0.076 0.000 1.160 205 F HN 0.382 nan 8.300 nan 0.000 0.440 206 L N 8.136 129.203 121.223 -0.260 0.000 2.315 206 L HA 0.299 4.637 4.340 -0.002 0.000 0.283 206 L C 0.696 177.587 176.870 0.035 0.000 1.089 206 L CA 0.329 55.106 54.840 -0.106 0.000 0.833 206 L CB 0.569 42.519 42.059 -0.183 0.000 1.170 206 L HN 0.740 nan 8.230 nan 0.000 0.442 207 I N 0.177 120.830 120.570 0.138 0.000 3.645 207 I HA 0.386 4.554 4.170 -0.002 0.000 0.300 207 I C -0.385 175.786 176.117 0.090 0.000 1.260 207 I CA 0.025 61.427 61.300 0.170 0.000 1.365 207 I CB 0.110 38.200 38.000 0.150 0.000 1.077 207 I HN 0.603 nan 8.210 nan 0.000 0.439 208 D N -0.430 120.000 120.400 0.050 0.000 2.768 208 D HA 0.131 4.769 4.640 -0.002 0.000 0.327 208 D C 0.428 176.734 176.300 0.010 0.000 1.302 208 D CA -0.843 53.176 54.000 0.031 0.000 0.897 208 D CB 0.946 41.766 40.800 0.033 0.000 1.420 208 D HN -0.147 nan 8.370 nan 0.000 0.494 209 K N -1.339 119.065 120.400 0.006 0.000 2.113 209 K HA -0.130 4.189 4.320 -0.002 0.000 0.208 209 K C 0.957 177.552 176.600 -0.009 0.000 1.047 209 K CA 2.085 58.369 56.287 -0.005 0.000 0.928 209 K CB -0.301 32.198 32.500 -0.002 0.000 0.716 209 K HN 0.602 nan 8.250 nan 0.000 0.446 210 T N -2.820 111.733 114.554 -0.001 0.000 3.145 210 T HA 0.187 4.536 4.350 -0.002 0.000 0.281 210 T C -0.198 174.503 174.700 0.002 0.000 1.003 210 T CA -0.650 61.448 62.100 -0.003 0.000 0.901 210 T CB 0.725 69.593 68.868 -0.000 0.000 1.112 210 T HN -0.106 nan 8.240 nan 0.000 0.535 211 T N 2.755 117.313 114.554 0.008 0.000 2.928 211 T HA 0.606 4.955 4.350 -0.002 0.000 0.296 211 T C -0.382 174.335 174.700 0.028 0.000 1.000 211 T CA -0.693 61.418 62.100 0.018 0.000 0.989 211 T CB 1.885 70.768 68.868 0.025 0.000 1.005 211 T HN 0.458 nan 8.240 nan 0.000 0.442 212 T N -0.458 114.114 114.554 0.029 0.000 2.940 212 T HA 0.857 5.206 4.350 -0.002 0.000 0.288 212 T C 0.104 174.840 174.700 0.060 0.000 1.033 212 T CA -0.859 61.271 62.100 0.050 0.000 1.033 212 T CB 1.409 70.293 68.868 0.026 0.000 1.079 212 T HN 0.632 nan 8.240 nan 0.000 0.496 213 V N -0.769 119.201 119.914 0.093 0.000 2.960 213 V HA 0.697 4.815 4.120 -0.002 0.000 0.315 213 V C -0.890 175.245 176.094 0.068 0.000 1.087 213 V CA -1.174 61.163 62.300 0.062 0.000 0.982 213 V CB 1.876 33.721 31.823 0.037 0.000 1.039 213 V HN 0.884 nan 8.190 nan 0.000 0.437 214 Q N 1.847 121.672 119.800 0.040 0.000 2.241 214 Q HA 0.726 5.064 4.340 -0.002 0.000 0.254 214 Q C -0.391 175.628 176.000 0.033 0.000 0.917 214 Q CA -0.338 55.489 55.803 0.041 0.000 0.919 214 Q CB 1.936 30.691 28.738 0.029 0.000 1.237 214 Q HN 1.194 nan 8.270 nan 0.000 0.434 215 V N -0.933 119.008 119.914 0.045 0.000 3.049 215 V HA 0.678 4.797 4.120 -0.002 0.000 0.309 215 V C -2.816 173.311 176.094 0.055 0.000 1.148 215 V CA -2.947 59.377 62.300 0.039 0.000 0.990 215 V CB 1.999 33.829 31.823 0.012 0.000 1.039 215 V HN 0.475 nan 8.190 nan 0.000 0.430 216 P HA 0.434 nan 4.420 nan 0.000 0.271 216 P C -0.846 176.488 177.300 0.058 0.000 1.216 216 P CA -0.010 63.125 63.100 0.059 0.000 0.771 216 P CB 0.512 32.249 31.700 0.062 0.000 0.864 217 M N 4.681 124.318 119.600 0.060 0.000 2.078 217 M HA 0.363 4.841 4.480 -0.002 0.000 0.320 217 M C -0.796 175.535 176.300 0.051 0.000 0.969 217 M CA -0.462 54.880 55.300 0.069 0.000 0.929 217 M CB 0.545 33.211 32.600 0.110 0.000 1.504 217 M HN 0.227 nan 8.290 nan 0.000 0.419 218 M N 3.312 122.850 119.600 -0.103 0.000 2.241 218 M HA 0.296 4.775 4.480 -0.002 0.000 0.335 218 M C -0.310 175.950 176.300 -0.067 0.000 1.122 218 M CA -0.035 55.119 55.300 -0.243 0.000 1.164 218 M CB 0.771 32.822 32.600 -0.915 0.000 1.459 218 M HN 0.621 nan 8.290 nan 0.000 0.461 219 H N 1.660 120.735 119.070 0.007 0.000 2.966 219 H HA 0.383 4.938 4.556 -0.002 0.000 0.347 219 H C -1.853 173.503 175.328 0.047 0.000 1.048 219 H CA -0.662 55.309 56.048 -0.129 0.000 1.295 219 H CB 1.645 31.245 29.762 -0.270 0.000 1.744 219 H HN 0.828 nan 8.280 nan 0.000 0.513 220 Q N 4.739 124.426 119.800 -0.188 0.000 2.511 220 Q HA 0.368 4.707 4.340 -0.002 0.000 0.289 220 Q C -1.724 174.111 176.000 -0.274 0.000 1.021 220 Q CA -1.260 54.339 55.803 -0.341 0.000 0.785 220 Q CB 3.159 31.707 28.738 -0.317 0.000 1.472 220 Q HN 0.554 nan 8.270 nan 0.000 0.411 221 M N 1.999 121.489 119.600 -0.184 0.000 2.046 221 M HA 0.440 4.919 4.480 -0.002 0.000 0.309 221 M C -1.649 174.760 176.300 0.181 0.000 0.935 221 M CA -0.018 55.288 55.300 0.010 0.000 0.915 221 M CB 1.220 33.795 32.600 -0.043 0.000 1.474 221 M HN 0.698 nan 8.290 nan 0.000 0.415 222 E N 2.816 123.168 120.200 0.252 0.000 2.433 222 E HA 0.342 4.691 4.350 -0.002 0.000 0.273 222 E C -1.481 174.963 176.600 -0.260 0.000 0.950 222 E CA -0.801 55.585 56.400 -0.023 0.000 0.796 222 E CB 1.716 31.141 29.700 -0.458 0.000 1.330 222 E HN 0.640 nan 8.360 nan 0.000 0.455 223 Q N 0.846 120.168 119.800 -0.798 0.000 2.294 223 Q HA 0.365 4.703 4.340 -0.002 0.000 0.257 223 Q C -1.087 174.467 176.000 -0.744 0.000 0.955 223 Q CA 0.089 55.408 55.803 -0.806 0.000 0.936 223 Q CB 0.569 28.713 28.738 -0.991 0.000 1.188 223 Q HN 0.323 nan 8.270 nan 0.000 0.420 224 Y N 0.641 120.799 120.300 -0.238 0.000 2.477 224 Y HA 0.265 4.813 4.550 -0.003 0.000 0.347 224 Y C -0.802 175.071 175.900 -0.045 0.000 0.981 224 Y CA -1.071 56.964 58.100 -0.110 0.000 1.033 224 Y CB 1.210 39.626 38.460 -0.073 0.000 1.245 224 Y HN 0.485 nan 8.280 nan 0.000 0.455 225 Y N 2.916 123.309 120.300 0.155 0.000 2.544 225 Y HA 0.273 4.822 4.550 -0.001 0.000 0.330 225 Y C 0.416 176.420 175.900 0.173 0.000 1.136 225 Y CA 0.606 58.766 58.100 0.099 0.000 1.417 225 Y CB -0.213 38.280 38.460 0.055 0.000 1.229 225 Y HN 0.675 nan 8.280 nan 0.000 0.532 226 H N 1.107 120.251 119.070 0.123 0.000 2.981 226 H HA 0.789 5.344 4.556 -0.002 0.000 0.327 226 H C -1.897 173.426 175.328 -0.009 0.000 1.342 226 H CA -1.538 54.529 56.048 0.033 0.000 1.123 226 H CB 1.159 30.921 29.762 -0.000 0.000 1.851 226 H HN 0.412 nan 8.280 nan 0.000 0.531 227 L N -1.410 119.782 121.223 -0.051 0.000 2.671 227 L HA 0.778 5.117 4.340 -0.002 0.000 0.259 227 L C -1.764 175.064 176.870 -0.070 0.000 1.021 227 L CA -1.193 53.573 54.840 -0.123 0.000 0.871 227 L CB 1.506 43.475 42.059 -0.150 0.000 1.472 227 L HN 0.559 nan 8.230 nan 0.000 0.410 228 V N 1.094 120.977 119.914 -0.052 0.000 2.384 228 V HA 0.410 4.528 4.120 -0.002 0.000 0.287 228 V C -0.767 175.302 176.094 -0.043 0.000 1.020 228 V CA -0.225 62.048 62.300 -0.044 0.000 0.850 228 V CB 1.287 33.110 31.823 -0.001 0.000 0.987 228 V HN 0.870 nan 8.190 nan 0.000 0.436 229 D N 4.642 125.013 120.400 -0.048 0.000 2.325 229 D HA 0.233 4.872 4.640 -0.002 0.000 0.251 229 D C 0.844 177.180 176.300 0.059 0.000 1.196 229 D CA -0.118 53.911 54.000 0.049 0.000 0.866 229 D CB 1.515 42.414 40.800 0.165 0.000 1.101 229 D HN 0.490 nan 8.370 nan 0.000 0.476 230 M N 2.365 122.000 119.600 0.058 0.000 2.394 230 M HA -0.051 4.428 4.480 -0.002 0.000 0.264 230 M C 1.809 178.138 176.300 0.047 0.000 1.073 230 M CA 0.792 56.117 55.300 0.042 0.000 1.111 230 M CB 0.208 32.828 32.600 0.034 0.000 1.401 230 M HN 0.480 nan 8.290 nan 0.000 0.448 231 E N 1.041 121.280 120.200 0.065 0.000 2.102 231 E HA -0.062 4.287 4.350 -0.002 0.000 0.190 231 E C 1.645 178.281 176.600 0.061 0.000 0.971 231 E CA 0.724 57.157 56.400 0.056 0.000 0.821 231 E CB 0.242 29.975 29.700 0.055 0.000 0.777 231 E HN 0.479 nan 8.360 nan 0.000 0.460 232 L N 0.743 122.022 121.223 0.093 0.000 2.585 232 L HA 0.142 4.481 4.340 -0.002 0.000 0.226 232 L C -0.025 176.892 176.870 0.079 0.000 1.113 232 L CA -0.178 54.721 54.840 0.098 0.000 0.876 232 L CB -0.108 42.050 42.059 0.164 0.000 1.072 232 L HN 0.069 nan 8.230 nan 0.000 0.468 233 N N 1.349 120.086 118.700 0.061 0.000 2.671 233 N HA -0.165 4.574 4.740 -0.002 0.000 0.261 233 N C -0.526 175.004 175.510 0.033 0.000 1.053 233 N CA 1.131 54.203 53.050 0.037 0.000 0.732 233 N CB -1.496 37.009 38.487 0.030 0.000 0.887 233 N HN 0.540 nan 8.380 nan 0.000 0.546 234 C N -2.558 116.756 119.300 0.023 0.000 2.985 234 C HA 0.675 5.134 4.460 -0.002 0.000 0.314 234 C C 0.486 175.434 174.990 -0.069 0.000 1.215 234 C CA -0.803 58.212 59.018 -0.005 0.000 1.414 234 C CB 1.684 29.441 27.740 0.028 0.000 1.842 234 C HN 0.331 nan 8.230 nan 0.000 0.477 235 T N 2.061 116.571 114.554 -0.073 0.000 2.845 235 T HA 0.610 4.958 4.350 -0.002 0.000 0.288 235 T C -0.233 174.364 174.700 -0.170 0.000 0.980 235 T CA -0.172 61.871 62.100 -0.095 0.000 1.071 235 T CB 1.146 69.986 68.868 -0.047 0.000 0.941 235 T HN 0.750 nan 8.240 nan 0.000 0.487 236 V N 4.521 124.290 119.914 -0.241 0.000 2.531 236 V HA 0.578 4.697 4.120 -0.002 0.000 0.301 236 V C -0.718 175.322 176.094 -0.091 0.000 1.034 236 V CA -0.891 61.225 62.300 -0.306 0.000 0.865 236 V CB 1.629 32.980 31.823 -0.787 0.000 0.995 236 V HN 0.687 nan 8.190 nan 0.000 0.424 237 L N 4.249 125.477 121.223 0.009 0.000 2.356 237 L HA 0.610 4.949 4.340 -0.002 0.000 0.277 237 L C -0.424 176.545 176.870 0.165 0.000 0.996 237 L CA 0.026 54.906 54.840 0.067 0.000 0.822 237 L CB 1.854 43.879 42.059 -0.057 0.000 1.256 237 L HN 0.801 nan 8.230 nan 0.000 0.413 238 Q N 5.334 125.251 119.800 0.194 0.000 2.314 238 Q HA 0.554 4.893 4.340 -0.002 0.000 0.259 238 Q C -1.519 174.647 176.000 0.278 0.000 0.951 238 Q CA -0.469 55.477 55.803 0.240 0.000 0.909 238 Q CB 1.249 30.122 28.738 0.225 0.000 1.236 238 Q HN 0.782 nan 8.270 nan 0.000 0.444 239 M N 3.898 123.662 119.600 0.272 0.000 2.114 239 M HA 0.327 4.806 4.480 -0.002 0.000 0.332 239 M C -1.120 175.305 176.300 0.209 0.000 1.014 239 M CA -0.752 54.694 55.300 0.244 0.000 0.956 239 M CB 1.527 34.151 32.600 0.042 0.000 1.551 239 M HN 0.517 nan 8.290 nan 0.000 0.427 240 D N 2.723 123.245 120.400 0.204 0.000 2.345 240 D HA 0.208 4.847 4.640 -0.002 0.000 0.247 240 D C -0.692 175.694 176.300 0.143 0.000 1.108 240 D CA 0.357 54.453 54.000 0.161 0.000 0.894 240 D CB 0.984 41.881 40.800 0.161 0.000 1.203 240 D HN 0.383 nan 8.370 nan 0.000 0.430 241 Y N 0.088 120.590 120.300 0.338 0.000 2.340 241 Y HA 0.003 4.552 4.550 -0.003 0.000 0.327 241 Y C 2.157 178.153 175.900 0.159 0.000 1.321 241 Y CA -0.521 57.719 58.100 0.234 0.000 1.433 241 Y CB 0.722 39.266 38.460 0.141 0.000 1.373 241 Y HN 0.327 nan 8.280 nan 0.000 0.538 242 S N -0.372 115.494 115.700 0.277 0.000 2.453 242 S HA -0.040 4.429 4.470 -0.002 0.000 0.231 242 S C 0.327 175.006 174.600 0.131 0.000 1.005 242 S CA 0.756 59.054 58.200 0.162 0.000 0.949 242 S CB -0.076 63.192 63.200 0.113 0.000 0.774 242 S HN 0.499 nan 8.310 nan 0.000 0.510 243 K N 1.001 121.488 120.400 0.145 0.000 2.615 243 K HA 0.378 4.696 4.320 -0.002 0.000 0.249 243 K C -0.482 176.201 176.600 0.138 0.000 0.977 243 K CA 0.029 56.384 56.287 0.113 0.000 0.833 243 K CB 0.466 33.006 32.500 0.067 0.000 1.208 243 K HN -0.023 nan 8.250 nan 0.000 0.443 244 N N 1.770 120.554 118.700 0.140 0.000 2.741 244 N HA -0.236 4.502 4.740 -0.002 0.000 0.251 244 N C -1.719 173.900 175.510 0.183 0.000 1.112 244 N CA 1.510 54.644 53.050 0.140 0.000 0.750 244 N CB -0.907 37.652 38.487 0.121 0.000 1.119 244 N HN 0.808 nan 8.380 nan 0.000 0.561 245 A N -1.044 121.930 122.820 0.257 0.000 2.612 245 A HA 0.765 5.083 4.320 -0.002 0.000 0.293 245 A C -1.240 176.638 177.584 0.490 0.000 1.075 245 A CA -0.325 51.926 52.037 0.357 0.000 0.680 245 A CB 1.020 20.286 19.000 0.443 0.000 1.279 245 A HN 0.905 nan 8.150 nan 0.000 0.411 246 L N -2.009 119.490 121.223 0.461 0.000 2.469 246 L HA 1.040 5.379 4.340 -0.002 0.000 0.256 246 L C -0.339 176.753 176.870 0.371 0.000 1.006 246 L CA -0.645 54.408 54.840 0.356 0.000 0.832 246 L CB 1.566 43.748 42.059 0.205 0.000 1.421 246 L HN 1.512 nan 8.230 nan 0.000 0.410 247 A N 1.565 124.548 122.820 0.272 0.000 2.330 247 A HA 0.860 5.178 4.320 -0.002 0.000 0.327 247 A C -1.270 176.443 177.584 0.214 0.000 1.155 247 A CA -0.466 51.730 52.037 0.266 0.000 0.803 247 A CB 1.327 20.561 19.000 0.390 0.000 1.208 247 A HN 0.828 nan 8.150 nan 0.000 0.477 248 L N 2.262 123.544 121.223 0.098 0.000 2.305 248 L HA 0.700 5.039 4.340 -0.002 0.000 0.284 248 L C -1.542 175.342 176.870 0.024 0.000 1.013 248 L CA -0.158 54.765 54.840 0.139 0.000 0.819 248 L CB 0.722 42.876 42.059 0.159 0.000 1.227 248 L HN 0.573 nan 8.230 nan 0.000 0.417 249 F N 4.523 124.523 119.950 0.083 0.000 2.420 249 F HA 0.564 5.090 4.527 -0.002 0.000 0.342 249 F C -0.040 175.770 175.800 0.016 0.000 1.113 249 F CA -0.633 57.412 58.000 0.075 0.000 1.059 249 F CB 1.728 40.756 39.000 0.047 0.000 1.128 249 F HN 0.043 nan 8.300 nan 0.000 0.475 250 V N 5.348 125.372 119.914 0.182 0.000 2.378 250 V HA 0.353 4.472 4.120 -0.002 0.000 0.288 250 V C -0.871 175.287 176.094 0.106 0.000 1.016 250 V CA -0.639 61.712 62.300 0.086 0.000 0.840 250 V CB 1.617 33.516 31.823 0.126 0.000 0.994 250 V HN 0.501 nan 8.190 nan 0.000 0.431 251 L N 9.159 130.413 121.223 0.052 0.000 2.337 251 L HA 0.647 4.985 4.340 -0.002 0.000 0.269 251 L C -2.516 174.366 176.870 0.021 0.000 1.018 251 L CA -1.650 53.218 54.840 0.046 0.000 0.876 251 L CB 1.455 43.528 42.059 0.022 0.000 1.236 251 L HN 0.381 nan 8.230 nan 0.000 0.436 252 P HA 0.183 nan 4.420 nan 0.000 0.272 252 P C -0.740 176.567 177.300 0.013 0.000 1.223 252 P CA -0.434 62.687 63.100 0.036 0.000 0.784 252 P CB 0.563 32.298 31.700 0.058 0.000 0.923 253 K N 1.141 121.547 120.400 0.010 0.000 2.286 253 K HA 0.001 4.319 4.320 -0.002 0.000 0.256 253 K C 0.400 177.000 176.600 0.000 0.000 0.999 253 K CA 0.070 56.357 56.287 -0.001 0.000 0.908 253 K CB -0.061 32.441 32.500 0.003 0.000 0.981 253 K HN 0.418 nan 8.250 nan 0.000 0.500 254 E N 0.390 120.584 120.200 -0.011 0.000 2.558 254 E HA -0.037 4.312 4.350 -0.002 0.000 0.255 254 E C 0.433 177.035 176.600 0.003 0.000 0.968 254 E CA 1.030 57.424 56.400 -0.010 0.000 0.939 254 E CB -0.188 29.501 29.700 -0.018 0.000 0.921 254 E HN 0.701 nan 8.360 nan 0.000 0.477 255 G N 4.063 112.869 108.800 0.010 0.000 2.162 255 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.260 255 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.260 255 G C 0.639 175.556 174.900 0.027 0.000 0.976 255 G CA 0.437 45.548 45.100 0.018 0.000 0.655 255 G HN 0.572 nan 8.290 nan 0.000 0.533 256 Q N -1.106 118.713 119.800 0.032 0.000 2.247 256 Q HA 0.362 4.701 4.340 -0.002 0.000 0.211 256 Q C 2.165 178.200 176.000 0.058 0.000 0.861 256 Q CA 0.655 56.483 55.803 0.041 0.000 0.949 256 Q CB 0.118 28.879 28.738 0.038 0.000 1.115 256 Q HN 0.620 nan 8.270 nan 0.000 0.507 257 M N 1.384 121.024 119.600 0.065 0.000 2.080 257 M HA -0.167 4.312 4.480 -0.002 0.000 0.260 257 M C 1.560 177.921 176.300 0.102 0.000 1.068 257 M CA 1.887 57.242 55.300 0.093 0.000 1.109 257 M CB -0.085 32.578 32.600 0.105 0.000 1.342 257 M HN 0.113 nan 8.290 nan 0.000 0.405 258 E N -0.438 119.814 120.200 0.086 0.000 2.085 258 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 258 E C 1.921 178.564 176.600 0.072 0.000 0.994 258 E CA 1.814 58.265 56.400 0.084 0.000 0.801 258 E CB -0.268 29.471 29.700 0.064 0.000 0.743 258 E HN 0.769 nan 8.360 nan 0.000 0.453 259 S N 0.293 116.027 115.700 0.057 0.000 2.406 259 S HA -0.084 4.385 4.470 -0.002 0.000 0.228 259 S C 2.196 176.823 174.600 0.044 0.000 1.020 259 S CA 0.777 59.003 58.200 0.043 0.000 0.965 259 S CB -0.342 62.880 63.200 0.036 0.000 0.798 259 S HN 0.023 nan 8.310 nan 0.000 0.488 260 V N 2.465 122.417 119.914 0.064 0.000 2.358 260 V HA -0.143 3.976 4.120 -0.002 0.000 0.246 260 V C 2.695 178.811 176.094 0.037 0.000 1.047 260 V CA 1.981 64.323 62.300 0.070 0.000 1.035 260 V CB -0.911 30.978 31.823 0.110 0.000 0.658 260 V HN 0.513 nan 8.190 nan 0.000 0.452 261 E N 0.611 120.859 120.200 0.080 0.000 2.097 261 E HA -0.249 4.100 4.350 -0.002 0.000 0.196 261 E C 2.297 178.927 176.600 0.050 0.000 1.000 261 E CA 1.456 57.923 56.400 0.112 0.000 0.804 261 E CB -0.374 29.487 29.700 0.268 0.000 0.740 261 E HN 0.605 nan 8.360 nan 0.000 0.454 262 A N 1.078 123.920 122.820 0.038 0.000 1.972 262 A HA -0.048 4.271 4.320 -0.002 0.000 0.219 262 A C 2.250 179.799 177.584 -0.058 0.000 1.169 262 A CA 1.544 53.584 52.037 0.006 0.000 0.635 262 A CB -0.321 18.686 19.000 0.012 0.000 0.810 262 A HN 0.281 nan 8.150 nan 0.000 0.446 263 A N -1.519 121.248 122.820 -0.089 0.000 2.218 263 A HA 0.371 4.690 4.320 -0.002 0.000 0.209 263 A C 0.910 178.304 177.584 -0.317 0.000 1.168 263 A CA -0.022 51.922 52.037 -0.156 0.000 0.804 263 A CB -0.225 18.711 19.000 -0.106 0.000 0.834 263 A HN 0.367 nan 8.150 nan 0.000 0.482 264 M N 1.538 120.894 119.600 -0.407 0.000 2.246 264 M HA 0.286 4.765 4.480 -0.002 0.000 0.350 264 M C 0.243 175.928 176.300 -1.025 0.000 1.406 264 M CA 0.383 55.166 55.300 -0.861 0.000 1.089 264 M CB -0.213 31.787 32.600 -1.000 0.000 1.782 264 M HN 0.507 nan 8.290 nan 0.000 0.457 265 S N 1.229 116.302 115.700 -1.046 0.000 2.615 265 S HA 0.416 4.884 4.470 -0.002 0.000 0.268 265 S C 0.428 174.883 174.600 -0.242 0.000 1.146 265 S CA -0.693 57.233 58.200 -0.457 0.000 0.818 265 S CB 0.917 63.964 63.200 -0.255 0.000 1.111 265 S HN 0.488 nan 8.310 nan 0.000 0.465 266 S N 0.681 116.395 115.700 0.024 0.000 2.382 266 S HA -0.094 4.375 4.470 -0.002 0.000 0.228 266 S C 1.735 176.272 174.600 -0.106 0.000 1.027 266 S CA 1.561 59.767 58.200 0.010 0.000 0.991 266 S CB -0.538 62.678 63.200 0.028 0.000 0.823 266 S HN 0.730 nan 8.310 nan 0.000 0.469 267 K N 0.876 121.196 120.400 -0.133 0.000 2.032 267 K HA -0.140 4.178 4.320 -0.002 0.000 0.209 267 K C 2.012 178.458 176.600 -0.257 0.000 1.048 267 K CA 1.761 57.955 56.287 -0.156 0.000 0.927 267 K CB -0.377 32.043 32.500 -0.134 0.000 0.712 267 K HN 0.256 nan 8.250 nan 0.000 0.441 268 T N 1.897 116.213 114.554 -0.397 0.000 2.746 268 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 268 T C 1.769 175.981 174.700 -0.813 0.000 1.039 268 T CA 1.385 63.072 62.100 -0.688 0.000 1.142 268 T CB -0.136 68.204 68.868 -0.880 0.000 0.866 268 T HN 0.174 nan 8.240 nan 0.000 0.444 269 L N 0.690 121.594 121.223 -0.531 0.000 2.079 269 L HA -0.119 4.220 4.340 -0.002 0.000 0.210 269 L C 2.678 179.477 176.870 -0.117 0.000 1.081 269 L CA 1.402 56.088 54.840 -0.256 0.000 0.752 269 L CB -0.512 41.515 42.059 -0.054 0.000 0.896 269 L HN 0.238 nan 8.230 nan 0.000 0.433 270 K N 0.823 121.142 120.400 -0.135 0.000 2.057 270 K HA -0.230 4.089 4.320 -0.002 0.000 0.206 270 K C 2.262 178.833 176.600 -0.048 0.000 1.050 270 K CA 1.364 57.605 56.287 -0.077 0.000 0.935 270 K CB 0.028 32.482 32.500 -0.077 0.000 0.715 270 K HN 0.112 nan 8.250 nan 0.000 0.439 271 K N -0.223 120.118 120.400 -0.099 0.000 2.032 271 K HA -0.175 4.144 4.320 -0.002 0.000 0.209 271 K C 1.787 178.466 176.600 0.132 0.000 1.048 271 K CA 1.641 57.912 56.287 -0.027 0.000 0.927 271 K CB -0.160 32.280 32.500 -0.099 0.000 0.712 271 K HN 0.231 nan 8.250 nan 0.000 0.441 272 W N 1.690 122.974 121.300 -0.025 0.000 2.374 272 W HA -0.063 4.596 4.660 -0.002 0.000 0.288 272 W C 1.778 178.284 176.519 -0.021 0.000 1.218 272 W CA 0.469 57.805 57.345 -0.016 0.000 1.245 272 W CB -1.171 28.285 29.460 -0.008 0.000 1.126 272 W HN 0.247 nan 8.180 nan 0.000 0.545 273 N N 0.129 118.940 118.700 0.185 0.000 2.309 273 N HA -0.113 4.626 4.740 -0.002 0.000 0.182 273 N C 1.738 177.269 175.510 0.035 0.000 1.018 273 N CA 1.027 54.118 53.050 0.069 0.000 0.876 273 N CB -0.420 38.070 38.487 0.005 0.000 0.972 273 N HN 0.240 nan 8.380 nan 0.000 0.434 274 R N 0.087 120.618 120.500 0.052 0.000 2.090 274 R HA 0.106 4.445 4.340 -0.002 0.000 0.228 274 R C 1.908 178.242 176.300 0.056 0.000 1.110 274 R CA 0.700 56.824 56.100 0.040 0.000 0.973 274 R CB -0.140 30.181 30.300 0.035 0.000 0.869 274 R HN 0.198 nan 8.270 nan 0.000 0.440 275 L N 0.756 122.032 121.223 0.087 0.000 2.341 275 L HA 0.074 4.412 4.340 -0.002 0.000 0.214 275 L C 0.628 177.528 176.870 0.050 0.000 1.115 275 L CA -0.066 54.817 54.840 0.072 0.000 0.820 275 L CB -0.082 42.037 42.059 0.100 0.000 0.944 275 L HN 0.099 nan 8.230 nan 0.000 0.452 276 L N 1.127 122.392 121.223 0.070 0.000 2.540 276 L HA -0.029 4.310 4.340 -0.002 0.000 0.276 276 L C 0.213 177.195 176.870 0.187 0.000 1.212 276 L CA 0.715 55.613 54.840 0.096 0.000 0.893 276 L CB 0.238 42.366 42.059 0.115 0.000 1.138 276 L HN 0.235 nan 8.230 nan 0.000 0.491 277 Q N 3.636 123.485 119.800 0.082 0.000 2.347 277 Q HA 0.297 4.636 4.340 -0.002 0.000 0.271 277 Q C -1.051 174.827 176.000 -0.203 0.000 1.064 277 Q CA -0.934 54.870 55.803 0.001 0.000 0.800 277 Q CB 2.245 30.925 28.738 -0.097 0.000 1.304 277 Q HN 0.425 nan 8.270 nan 0.000 0.438 278 K N 1.662 121.770 120.400 -0.486 0.000 2.258 278 K HA 0.635 4.954 4.320 -0.002 0.000 0.284 278 K C -0.736 175.642 176.600 -0.369 0.000 1.051 278 K CA 0.004 55.888 56.287 -0.672 0.000 0.923 278 K CB 0.761 32.547 32.500 -1.190 0.000 1.046 278 K HN 0.729 nan 8.250 nan 0.000 0.474 279 G N 3.243 111.912 108.800 -0.219 0.000 2.608 279 G HA2 0.246 4.205 3.960 -0.002 0.000 0.291 279 G HA3 0.246 4.205 3.960 -0.002 0.000 0.291 279 G C -1.826 173.003 174.900 -0.118 0.000 1.425 279 G CA -1.135 43.862 45.100 -0.172 0.000 0.787 279 G HN 0.594 nan 8.290 nan 0.000 0.484 280 W N -0.099 121.218 121.300 0.028 0.000 2.223 280 W HA 0.444 5.103 4.660 -0.001 0.000 0.334 280 W C 0.166 176.691 176.519 0.011 0.000 1.334 280 W CA 0.029 57.378 57.345 0.007 0.000 1.246 280 W CB 0.960 30.411 29.460 -0.014 0.000 1.184 280 W HN 0.194 nan 8.180 nan 0.000 0.563 281 V N 3.030 123.104 119.914 0.266 0.000 2.686 281 V HA 0.088 4.207 4.120 -0.002 0.000 0.306 281 V C -0.796 175.361 176.094 0.105 0.000 1.065 281 V CA -0.970 61.374 62.300 0.073 0.000 0.894 281 V CB 1.963 33.730 31.823 -0.094 0.000 1.004 281 V HN 0.326 nan 8.190 nan 0.000 0.424 282 D N 3.816 124.253 120.400 0.061 0.000 2.380 282 D HA 0.426 5.064 4.640 -0.002 0.000 0.230 282 D C -0.827 175.479 176.300 0.010 0.000 1.154 282 D CA -0.031 54.009 54.000 0.066 0.000 0.859 282 D CB 1.170 42.059 40.800 0.149 0.000 1.045 282 D HN 0.364 nan 8.370 nan 0.000 0.495 283 L N 4.948 126.099 121.223 -0.120 0.000 2.341 283 L HA 0.595 4.933 4.340 -0.002 0.000 0.278 283 L C -1.657 175.068 176.870 -0.241 0.000 1.005 283 L CA -0.543 54.203 54.840 -0.158 0.000 0.818 283 L CB 1.017 42.904 42.059 -0.288 0.000 1.259 283 L HN 0.147 nan 8.230 nan 0.000 0.418 284 F N 4.877 124.814 119.950 -0.021 0.000 2.477 284 F HA 0.686 5.212 4.527 -0.002 0.000 0.335 284 F C -0.361 175.359 175.800 -0.134 0.000 1.130 284 F CA -0.797 57.178 58.000 -0.042 0.000 0.948 284 F CB 2.066 41.005 39.000 -0.101 0.000 1.154 284 F HN 0.127 nan 8.300 nan 0.000 0.439 285 V N 4.754 124.625 119.914 -0.072 0.000 2.638 285 V HA 0.482 4.601 4.120 -0.002 0.000 0.306 285 V C -2.277 173.761 176.094 -0.093 0.000 1.052 285 V CA -2.075 60.128 62.300 -0.162 0.000 0.885 285 V CB 2.427 34.030 31.823 -0.367 0.000 0.999 285 V HN 0.452 nan 8.190 nan 0.000 0.424 286 P HA 0.215 nan 4.420 nan 0.000 0.275 286 P C -1.114 176.328 177.300 0.238 0.000 1.228 286 P CA -0.503 62.675 63.100 0.129 0.000 0.786 286 P CB 1.095 32.846 31.700 0.084 0.000 0.927 287 K N 3.609 124.109 120.400 0.166 0.000 2.234 287 K HA 0.518 4.837 4.320 -0.002 0.000 0.277 287 K C -0.847 175.911 176.600 0.263 0.000 1.038 287 K CA -0.492 55.878 56.287 0.138 0.000 0.888 287 K CB 0.119 32.658 32.500 0.064 0.000 1.091 287 K HN 0.547 nan 8.250 nan 0.000 0.467 288 F N -0.751 119.163 119.950 -0.060 0.000 2.807 288 F HA 0.501 5.027 4.527 -0.002 0.000 0.316 288 F C -1.710 174.105 175.800 0.024 0.000 1.162 288 F CA -1.014 56.974 58.000 -0.021 0.000 0.910 288 F CB 1.191 40.138 39.000 -0.088 0.000 1.314 288 F HN 0.232 nan 8.300 nan 0.000 0.454 289 S N 1.580 117.331 115.700 0.086 0.000 2.547 289 S HA 0.858 5.327 4.470 -0.002 0.000 0.281 289 S C -0.921 173.731 174.600 0.087 0.000 1.118 289 S CA -0.638 57.557 58.200 -0.008 0.000 0.947 289 S CB 1.757 65.012 63.200 0.091 0.000 1.053 289 S HN 0.889 nan 8.310 nan 0.000 0.482 290 I N -0.965 119.607 120.570 0.003 0.000 3.074 290 I HA 0.931 5.100 4.170 -0.002 0.000 0.310 290 I C -0.661 175.453 176.117 -0.005 0.000 1.153 290 I CA -0.724 60.602 61.300 0.045 0.000 0.993 290 I CB 2.229 40.299 38.000 0.117 0.000 1.237 290 I HN 0.538 nan 8.210 nan 0.000 0.443 291 S N 1.780 117.505 115.700 0.043 0.000 2.549 291 S HA 0.937 5.406 4.470 -0.002 0.000 0.280 291 S C -1.156 173.492 174.600 0.080 0.000 1.109 291 S CA -0.146 58.094 58.200 0.067 0.000 0.905 291 S CB 1.854 65.071 63.200 0.030 0.000 1.081 291 S HN 1.236 nan 8.310 nan 0.000 0.477 292 A N 1.997 124.880 122.820 0.105 0.000 2.549 292 A HA 0.857 5.176 4.320 -0.002 0.000 0.297 292 A C -0.446 177.036 177.584 -0.171 0.000 1.061 292 A CA -0.587 51.427 52.037 -0.038 0.000 0.690 292 A CB 1.569 20.626 19.000 0.095 0.000 1.287 292 A HN 1.151 nan 8.150 nan 0.000 0.402 293 T N -1.227 113.057 114.554 -0.449 0.000 2.893 293 T HA 0.776 5.125 4.350 -0.002 0.000 0.291 293 T C -1.223 172.990 174.700 -0.812 0.000 1.028 293 T CA -0.498 61.362 62.100 -0.401 0.000 0.995 293 T CB 1.109 69.865 68.868 -0.187 0.000 1.051 293 T HN 0.525 nan 8.240 nan 0.000 0.470 294 Y N 0.324 120.613 120.300 -0.020 0.000 2.386 294 Y HA 0.444 4.993 4.550 -0.001 0.000 0.334 294 Y C -0.400 175.538 175.900 0.063 0.000 1.002 294 Y CA -1.151 56.915 58.100 -0.057 0.000 1.068 294 Y CB 1.865 40.228 38.460 -0.161 0.000 1.203 294 Y HN 0.710 nan 8.280 nan 0.000 0.443 295 D N 3.886 124.389 120.400 0.171 0.000 2.339 295 D HA 0.198 4.836 4.640 -0.002 0.000 0.241 295 D C 0.059 176.481 176.300 0.203 0.000 1.183 295 D CA 0.222 54.327 54.000 0.174 0.000 0.859 295 D CB 1.031 41.897 40.800 0.110 0.000 1.067 295 D HN 0.709 nan 8.370 nan 0.000 0.484 296 L N 3.164 124.522 121.223 0.225 0.000 2.640 296 L HA 0.235 4.573 4.340 -0.002 0.000 0.230 296 L C 2.269 179.248 176.870 0.182 0.000 1.123 296 L CA -0.017 54.954 54.840 0.218 0.000 0.900 296 L CB 0.357 42.556 42.059 0.233 0.000 1.146 296 L HN 0.492 nan 8.230 nan 0.000 0.484 297 G N 0.674 109.571 108.800 0.162 0.000 2.545 297 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.217 297 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.217 297 G C 1.696 176.605 174.900 0.016 0.000 1.218 297 G CA 1.001 46.187 45.100 0.144 0.000 0.787 297 G HN 0.429 nan 8.290 nan 0.000 0.571 298 A N -0.343 122.465 122.820 -0.021 0.000 1.969 298 A HA 0.060 4.378 4.320 -0.002 0.000 0.218 298 A C 2.521 180.104 177.584 -0.001 0.000 1.169 298 A CA 2.353 54.354 52.037 -0.060 0.000 0.635 298 A CB -0.807 18.169 19.000 -0.040 0.000 0.810 298 A HN 0.327 nan 8.150 nan 0.000 0.445 299 T N 0.665 115.251 114.554 0.054 0.000 2.708 299 T HA -0.116 4.232 4.350 -0.002 0.000 0.266 299 T C 1.794 176.532 174.700 0.065 0.000 1.037 299 T CA 1.561 63.694 62.100 0.056 0.000 1.146 299 T CB -0.399 68.521 68.868 0.086 0.000 0.865 299 T HN 0.383 nan 8.240 nan 0.000 0.435 300 L N 0.338 121.634 121.223 0.122 0.000 2.083 300 L HA -0.046 4.293 4.340 -0.002 0.000 0.209 300 L C 2.445 179.427 176.870 0.188 0.000 1.083 300 L CA 0.650 55.595 54.840 0.174 0.000 0.752 300 L CB -0.557 41.646 42.059 0.239 0.000 0.899 300 L HN 0.221 nan 8.230 nan 0.000 0.433 301 L N 0.205 121.519 121.223 0.151 0.000 1.994 301 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 301 L C 2.511 179.410 176.870 0.048 0.000 1.071 301 L CA 1.876 56.764 54.840 0.080 0.000 0.745 301 L CB -0.432 41.535 42.059 -0.153 0.000 0.892 301 L HN 0.067 nan 8.230 nan 0.000 0.431 302 K N -0.996 119.416 120.400 0.021 0.000 2.152 302 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 302 K C 1.965 178.583 176.600 0.030 0.000 1.048 302 K CA 1.893 58.189 56.287 0.015 0.000 0.933 302 K CB -0.267 32.234 32.500 0.002 0.000 0.721 302 K HN 0.398 nan 8.250 nan 0.000 0.447 303 M N -1.004 118.626 119.600 0.049 0.000 2.562 303 M HA 0.006 4.484 4.480 -0.002 0.000 0.257 303 M C 1.002 177.350 176.300 0.080 0.000 1.099 303 M CA 1.072 56.409 55.300 0.061 0.000 1.099 303 M CB 0.634 33.282 32.600 0.081 0.000 1.427 303 M HN 0.487 nan 8.290 nan 0.000 0.489 304 G N 0.632 109.483 108.800 0.085 0.000 2.273 304 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.162 304 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.162 304 G C 0.060 175.023 174.900 0.105 0.000 1.006 304 G CA -0.752 44.399 45.100 0.085 0.000 0.704 304 G HN 0.341 nan 8.290 nan 0.000 0.487 305 I N 2.108 122.761 120.570 0.138 0.000 2.278 305 I HA 0.262 4.431 4.170 -0.002 0.000 0.296 305 I C 1.291 177.554 176.117 0.244 0.000 1.121 305 I CA 0.149 61.543 61.300 0.157 0.000 1.267 305 I CB 0.931 39.016 38.000 0.142 0.000 1.447 305 I HN 0.225 nan 8.210 nan 0.000 0.509 306 Q N 2.285 122.189 119.800 0.174 0.000 2.606 306 Q HA 0.021 4.360 4.340 -0.002 0.000 0.215 306 Q C 1.512 177.556 176.000 0.073 0.000 0.908 306 Q CA 0.366 56.249 55.803 0.134 0.000 0.908 306 Q CB 0.247 28.996 28.738 0.018 0.000 1.120 306 Q HN 0.648 nan 8.270 nan 0.000 0.628 307 H N 0.905 120.000 119.070 0.042 0.000 2.456 307 H HA -0.016 4.539 4.556 -0.002 0.000 0.296 307 H C 1.878 177.185 175.328 -0.035 0.000 1.079 307 H CA 1.313 57.354 56.048 -0.012 0.000 1.322 307 H CB 0.025 29.740 29.762 -0.078 0.000 1.388 307 H HN 0.351 nan 8.280 nan 0.000 0.538 308 A N 0.020 122.857 122.820 0.028 0.000 2.024 308 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 308 A C 1.325 178.918 177.584 0.014 0.000 1.164 308 A CA 1.436 53.476 52.037 0.005 0.000 0.643 308 A CB -0.617 18.352 19.000 -0.052 0.000 0.806 308 A HN 0.481 nan 8.150 nan 0.000 0.451 309 Y N 0.501 120.848 120.300 0.078 0.000 2.482 309 Y HA 0.122 4.670 4.550 -0.002 0.000 0.270 309 Y C 1.647 177.558 175.900 0.018 0.000 1.152 309 Y CA 0.235 58.360 58.100 0.041 0.000 1.292 309 Y CB -0.009 38.456 38.460 0.009 0.000 1.070 309 Y HN 0.361 nan 8.280 nan 0.000 0.528 310 S N 0.028 115.811 115.700 0.137 0.000 2.672 310 S HA 0.082 4.551 4.470 -0.002 0.000 0.276 310 S C 1.087 175.727 174.600 0.066 0.000 1.207 310 S CA -0.465 57.772 58.200 0.063 0.000 1.002 310 S CB 1.292 64.476 63.200 -0.027 0.000 0.998 310 S HN 0.501 nan 8.310 nan 0.000 0.542 311 E N 0.595 120.822 120.200 0.044 0.000 2.409 311 E HA -0.117 4.231 4.350 -0.002 0.000 0.198 311 E C 0.321 176.948 176.600 0.045 0.000 1.024 311 E CA 0.649 57.074 56.400 0.041 0.000 0.861 311 E CB -0.401 29.315 29.700 0.027 0.000 0.788 311 E HN 0.525 nan 8.360 nan 0.000 0.521 312 N N 0.917 119.651 118.700 0.057 0.000 2.273 312 N HA 0.191 4.930 4.740 -0.002 0.000 0.231 312 N C -0.532 175.021 175.510 0.072 0.000 1.134 312 N CA 0.244 53.335 53.050 0.068 0.000 0.856 312 N CB 0.940 39.483 38.487 0.093 0.000 1.068 312 N HN 0.210 nan 8.380 nan 0.000 0.510 313 A N 0.736 123.594 122.820 0.063 0.000 2.587 313 A HA -0.055 4.264 4.320 -0.002 0.000 0.235 313 A C 0.237 177.758 177.584 -0.105 0.000 1.044 313 A CA 0.488 52.522 52.037 -0.005 0.000 0.754 313 A CB 0.112 19.191 19.000 0.130 0.000 0.968 313 A HN 0.117 nan 8.150 nan 0.000 0.509 314 D N 2.287 122.489 120.400 -0.330 0.000 2.477 314 D HA 0.422 5.060 4.640 -0.002 0.000 0.239 314 D C -1.098 174.893 176.300 -0.516 0.000 1.102 314 D CA -0.116 53.702 54.000 -0.305 0.000 0.901 314 D CB -0.118 40.527 40.800 -0.258 0.000 1.026 314 D HN 0.348 nan 8.370 nan 0.000 0.515 315 F N 1.558 121.448 119.950 -0.100 0.000 2.893 315 F HA 0.145 4.671 4.527 -0.002 0.000 0.340 315 F C 1.859 177.568 175.800 -0.152 0.000 1.300 315 F CA -0.385 57.529 58.000 -0.143 0.000 1.227 315 F CB 0.714 39.616 39.000 -0.164 0.000 1.044 315 F HN 0.153 nan 8.300 nan 0.000 0.512 316 S N 0.033 115.717 115.700 -0.026 0.000 2.469 316 S HA -0.129 4.340 4.470 -0.002 0.000 0.238 316 S C 2.288 176.857 174.600 -0.052 0.000 0.998 316 S CA 1.148 59.324 58.200 -0.040 0.000 0.957 316 S CB -0.149 63.017 63.200 -0.057 0.000 0.764 316 S HN 0.664 nan 8.310 nan 0.000 0.514 317 G N 0.106 108.864 108.800 -0.070 0.000 2.985 317 G HA2 0.197 4.155 3.960 -0.002 0.000 0.209 317 G HA3 0.197 4.155 3.960 -0.002 0.000 0.209 317 G C 1.076 175.884 174.900 -0.154 0.000 1.165 317 G CA -0.049 45.005 45.100 -0.077 0.000 0.776 317 G HN 0.434 nan 8.290 nan 0.000 0.541 318 L N -0.052 121.011 121.223 -0.265 0.000 2.433 318 L HA 0.302 4.641 4.340 -0.002 0.000 0.200 318 L C 1.203 177.890 176.870 -0.305 0.000 1.059 318 L CA 1.032 55.509 54.840 -0.606 0.000 0.835 318 L CB 0.721 42.383 42.059 -0.663 0.000 1.076 318 L HN 0.252 nan 8.230 nan 0.000 0.481 319 T N -4.825 109.639 114.554 -0.151 0.000 2.916 319 T HA 0.262 4.611 4.350 -0.002 0.000 0.292 319 T C 0.559 175.241 174.700 -0.029 0.000 1.055 319 T CA -0.711 61.347 62.100 -0.070 0.000 1.009 319 T CB 1.733 70.567 68.868 -0.056 0.000 1.118 319 T HN 0.092 nan 8.240 nan 0.000 0.497 320 E N 0.758 120.954 120.200 -0.007 0.000 2.097 320 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 320 E C 1.018 177.618 176.600 -0.001 0.000 1.000 320 E CA 1.746 58.147 56.400 0.002 0.000 0.804 320 E CB -0.016 29.691 29.700 0.012 0.000 0.740 320 E HN 0.844 nan 8.360 nan 0.000 0.454 321 D N -0.730 119.670 120.400 0.000 0.000 2.395 321 D HA -0.035 4.604 4.640 -0.002 0.000 0.213 321 D C -0.052 176.250 176.300 0.003 0.000 1.110 321 D CA -0.234 53.767 54.000 0.003 0.000 0.835 321 D CB -0.293 40.511 40.800 0.008 0.000 0.965 321 D HN -0.076 nan 8.370 nan 0.000 0.505 322 N N 0.441 119.141 118.700 0.001 0.000 2.705 322 N HA -0.161 4.578 4.740 -0.002 0.000 0.255 322 N C 0.873 176.397 175.510 0.024 0.000 1.008 322 N CA 0.868 53.928 53.050 0.016 0.000 0.742 322 N CB -1.319 37.175 38.487 0.012 0.000 0.906 322 N HN 0.422 nan 8.380 nan 0.000 0.541 323 G N -1.012 107.794 108.800 0.009 0.000 3.042 323 G HA2 0.341 4.299 3.960 -0.002 0.000 0.212 323 G HA3 0.341 4.299 3.960 -0.002 0.000 0.212 323 G C 0.376 175.276 174.900 -0.001 0.000 1.166 323 G CA 0.640 45.744 45.100 0.007 0.000 0.767 323 G HN 0.510 nan 8.290 nan 0.000 0.546 324 L N -2.032 119.188 121.223 -0.004 0.000 2.333 324 L HA 0.914 5.253 4.340 -0.002 0.000 0.263 324 L C -0.659 176.222 176.870 0.018 0.000 1.014 324 L CA -1.568 53.248 54.840 -0.041 0.000 0.820 324 L CB 1.949 43.924 42.059 -0.140 0.000 1.352 324 L HN 0.049 nan 8.230 nan 0.000 0.421 325 K N 1.033 121.424 120.400 -0.015 0.000 2.482 325 K HA 0.688 5.006 4.320 -0.002 0.000 0.257 325 K C -1.304 175.256 176.600 -0.067 0.000 0.969 325 K CA -0.977 55.339 56.287 0.047 0.000 0.842 325 K CB 2.168 34.724 32.500 0.092 0.000 1.359 325 K HN 0.629 nan 8.250 nan 0.000 0.441 326 L N 2.156 123.327 121.223 -0.087 0.000 2.453 326 L HA 0.100 4.439 4.340 -0.002 0.000 0.272 326 L C 0.739 177.601 176.870 -0.012 0.000 1.182 326 L CA 0.959 55.678 54.840 -0.202 0.000 0.858 326 L CB 1.107 42.895 42.059 -0.453 0.000 1.120 326 L HN 0.970 nan 8.230 nan 0.000 0.474 327 S N 2.202 117.909 115.700 0.013 0.000 2.665 327 S HA 0.414 4.883 4.470 -0.002 0.000 0.240 327 S C 0.457 175.160 174.600 0.172 0.000 1.081 327 S CA -0.442 57.834 58.200 0.127 0.000 0.887 327 S CB 0.189 63.409 63.200 0.033 0.000 0.805 327 S HN 0.663 nan 8.310 nan 0.000 0.486 328 N N 0.324 119.062 118.700 0.063 0.000 2.591 328 N HA 0.713 5.452 4.740 -0.002 0.000 0.263 328 N C -1.921 173.544 175.510 -0.074 0.000 1.308 328 N CA -0.079 53.010 53.050 0.066 0.000 0.837 328 N CB 2.168 40.706 38.487 0.086 0.000 1.548 328 N HN 0.442 nan 8.380 nan 0.000 0.493 329 A N 0.072 122.923 122.820 0.050 0.000 2.547 329 A HA 0.913 5.232 4.320 -0.002 0.000 0.297 329 A C -1.537 176.188 177.584 0.235 0.000 1.056 329 A CA -0.390 51.677 52.037 0.049 0.000 0.688 329 A CB 1.506 20.567 19.000 0.103 0.000 1.282 329 A HN 0.786 nan 8.150 nan 0.000 0.400 330 A N 0.991 124.025 122.820 0.358 0.000 2.606 330 A HA 0.842 5.161 4.320 -0.002 0.000 0.293 330 A C -1.353 176.497 177.584 0.444 0.000 1.082 330 A CA -0.382 51.897 52.037 0.403 0.000 0.685 330 A CB 1.361 20.610 19.000 0.414 0.000 1.284 330 A HN 1.770 nan 8.150 nan 0.000 0.408 331 H N 0.292 119.534 119.070 0.287 0.000 2.806 331 H HA 0.724 5.279 4.556 -0.002 0.000 0.367 331 H C -0.946 174.539 175.328 0.263 0.000 1.136 331 H CA -0.322 55.903 56.048 0.294 0.000 1.178 331 H CB 1.605 31.565 29.762 0.329 0.000 1.718 331 H HN 0.741 nan 8.280 nan 0.000 0.540 332 K N 3.321 123.552 120.400 -0.282 0.000 2.422 332 K HA 0.837 5.156 4.320 -0.002 0.000 0.251 332 K C -1.908 174.524 176.600 -0.280 0.000 0.933 332 K CA -0.788 55.389 56.287 -0.183 0.000 0.798 332 K CB 1.690 34.156 32.500 -0.058 0.000 1.238 332 K HN 0.661 nan 8.250 nan 0.000 0.428 333 A N 2.196 125.016 122.820 -0.000 0.000 2.549 333 A HA 0.689 5.008 4.320 -0.002 0.000 0.297 333 A C -1.371 176.433 177.584 0.368 0.000 1.061 333 A CA -0.658 51.499 52.037 0.201 0.000 0.690 333 A CB 1.561 20.735 19.000 0.290 0.000 1.287 333 A HN 0.623 nan 8.150 nan 0.000 0.402 334 V N -0.564 119.569 119.914 0.365 0.000 2.925 334 V HA 0.934 5.053 4.120 -0.002 0.000 0.311 334 V C -1.249 174.878 176.094 0.055 0.000 1.104 334 V CA -0.845 61.559 62.300 0.174 0.000 0.954 334 V CB 1.503 33.383 31.823 0.095 0.000 1.022 334 V HN 1.504 nan 8.190 nan 0.000 0.427 335 L N 2.989 124.059 121.223 -0.255 0.000 2.436 335 L HA 0.832 5.171 4.340 -0.002 0.000 0.268 335 L C -1.212 175.493 176.870 -0.274 0.000 0.974 335 L CA -0.242 54.336 54.840 -0.436 0.000 0.826 335 L CB 1.942 43.344 42.059 -1.096 0.000 1.291 335 L HN 1.112 nan 8.230 nan 0.000 0.406 336 H N 4.465 123.366 119.070 -0.283 0.000 2.589 336 H HA 0.729 5.283 4.556 -0.002 0.000 0.351 336 H C -1.572 173.595 175.328 -0.268 0.000 1.074 336 H CA -0.490 55.379 56.048 -0.298 0.000 1.203 336 H CB 1.409 31.078 29.762 -0.156 0.000 1.558 336 H HN 0.634 nan 8.280 nan 0.000 0.522 337 I N 5.023 124.957 120.570 -1.060 0.000 2.436 337 I HA 0.591 4.760 4.170 -0.002 0.000 0.289 337 I C 0.310 176.061 176.117 -0.611 0.000 1.010 337 I CA -0.374 60.584 61.300 -0.570 0.000 1.098 337 I CB 1.868 39.731 38.000 -0.227 0.000 1.266 337 I HN 0.776 nan 8.210 nan 0.000 0.434 338 G N 3.608 112.302 108.800 -0.177 0.000 2.870 338 G HA2 0.343 4.302 3.960 -0.002 0.000 0.299 338 G HA3 0.343 4.302 3.960 -0.002 0.000 0.299 338 G C -0.120 174.974 174.900 0.322 0.000 1.324 338 G CA -0.209 44.915 45.100 0.040 0.000 0.808 338 G HN 0.507 nan 8.290 nan 0.000 0.535 339 E N -0.196 120.177 120.200 0.288 0.000 2.153 339 E HA -0.024 4.324 4.350 -0.002 0.000 0.194 339 E C 2.179 179.130 176.600 0.585 0.000 0.988 339 E CA 1.202 57.864 56.400 0.438 0.000 0.811 339 E CB 0.090 29.972 29.700 0.303 0.000 0.746 339 E HN 0.462 nan 8.360 nan 0.000 0.466 340 K N -0.903 119.723 120.400 0.377 0.000 2.167 340 K HA 0.163 4.482 4.320 -0.002 0.000 0.203 340 K C 1.014 177.695 176.600 0.136 0.000 1.052 340 K CA 0.793 57.242 56.287 0.269 0.000 0.956 340 K CB 0.500 33.085 32.500 0.141 0.000 0.735 340 K HN 0.186 nan 8.250 nan 0.000 0.451 341 G N -0.550 108.203 108.800 -0.080 0.000 2.512 341 G HA2 0.070 4.029 3.960 -0.002 0.000 0.181 341 G HA3 0.070 4.029 3.960 -0.002 0.000 0.181 341 G C -1.357 173.248 174.900 -0.491 0.000 1.173 341 G CA -0.725 43.912 45.100 -0.772 0.000 0.988 341 G HN -0.048 nan 8.290 nan 0.000 0.485 342 T N 0.405 114.726 114.554 -0.388 0.000 2.912 342 T HA 0.648 4.996 4.350 -0.002 0.000 0.299 342 T C -1.312 173.298 174.700 -0.148 0.000 1.052 342 T CA -0.408 61.590 62.100 -0.170 0.000 0.996 342 T CB 2.365 71.229 68.868 -0.007 0.000 1.070 342 T HN 0.660 nan 8.240 nan 0.000 0.465 343 E N 1.101 121.286 120.200 -0.024 0.000 2.234 343 E HA 0.714 5.063 4.350 -0.002 0.000 0.266 343 E C -1.460 175.179 176.600 0.065 0.000 0.877 343 E CA -0.766 55.622 56.400 -0.021 0.000 0.758 343 E CB 1.312 31.022 29.700 0.016 0.000 1.170 343 E HN 0.809 nan 8.360 nan 0.000 0.415 344 A N 2.569 125.457 122.820 0.113 0.000 2.539 344 A HA 0.941 5.259 4.320 -0.002 0.000 0.296 344 A C -1.474 176.211 177.584 0.170 0.000 1.073 344 A CA -0.101 52.045 52.037 0.182 0.000 0.700 344 A CB 1.856 21.021 19.000 0.275 0.000 1.296 344 A HN 0.700 nan 8.150 nan 0.000 0.405 345 A N -0.061 122.902 122.820 0.237 0.000 2.587 345 A HA 0.986 5.305 4.320 -0.002 0.000 0.293 345 A C -0.215 177.510 177.584 0.236 0.000 1.087 345 A CA -0.096 52.082 52.037 0.235 0.000 0.692 345 A CB 1.538 20.697 19.000 0.264 0.000 1.291 345 A HN 2.442 nan 8.150 nan 0.000 0.407 346 G N -1.256 107.676 108.800 0.219 0.000 2.684 346 G HA2 0.900 4.859 3.960 -0.002 0.000 0.290 346 G HA3 0.900 4.859 3.960 -0.002 0.000 0.290 346 G C -1.003 174.021 174.900 0.207 0.000 1.425 346 G CA 0.184 45.383 45.100 0.165 0.000 0.822 346 G HN 2.113 nan 8.290 nan 0.000 0.482 347 A N -0.247 122.646 122.820 0.121 0.000 2.574 347 A HA 0.786 5.105 4.320 -0.002 0.000 0.297 347 A C -1.183 176.610 177.584 0.349 0.000 1.062 347 A CA -0.572 51.624 52.037 0.266 0.000 0.686 347 A CB 2.132 21.284 19.000 0.253 0.000 1.285 347 A HN 1.258 nan 8.150 nan 0.000 0.403 348 M N 1.875 121.725 119.600 0.416 0.000 2.456 348 M HA 0.759 5.238 4.480 -0.002 0.000 0.324 348 M C -1.568 174.971 176.300 0.399 0.000 1.124 348 M CA -0.970 54.595 55.300 0.441 0.000 0.959 348 M CB 1.188 33.990 32.600 0.337 0.000 1.692 348 M HN 0.722 nan 8.290 nan 0.000 0.444 349 F N 5.918 125.992 119.950 0.206 0.000 2.493 349 F HA 0.771 5.297 4.527 -0.002 0.000 0.329 349 F C -2.154 173.722 175.800 0.127 0.000 1.126 349 F CA -0.798 57.297 58.000 0.159 0.000 0.937 349 F CB 1.085 40.166 39.000 0.134 0.000 1.146 349 F HN 0.509 nan 8.300 nan 0.000 0.442 350 L N 5.881 126.887 121.223 -0.362 0.000 2.381 350 L HA 0.462 4.801 4.340 -0.002 0.000 0.274 350 L C -0.818 175.660 176.870 -0.653 0.000 0.988 350 L CA -0.641 53.900 54.840 -0.498 0.000 0.824 350 L CB 2.073 44.005 42.059 -0.212 0.000 1.263 350 L HN 0.649 nan 8.230 nan 0.000 0.410 351 E N 2.340 122.104 120.200 -0.727 0.000 2.183 351 E HA 0.766 5.115 4.350 -0.002 0.000 0.271 351 E C -1.330 175.101 176.600 -0.281 0.000 0.919 351 E CA -0.624 55.488 56.400 -0.480 0.000 0.781 351 E CB 2.124 31.573 29.700 -0.419 0.000 1.140 351 E HN 0.670 nan 8.360 nan 0.000 0.402 352 A N 4.675 127.353 122.820 -0.236 0.000 2.386 352 A HA 0.709 5.028 4.320 -0.002 0.000 0.311 352 A C -0.621 176.857 177.584 -0.176 0.000 1.068 352 A CA -0.778 51.134 52.037 -0.209 0.000 0.743 352 A CB 0.681 19.531 19.000 -0.250 0.000 1.258 352 A HN 0.656 nan 8.150 nan 0.000 0.429 353 I N -1.382 119.118 120.570 -0.118 0.000 3.206 353 I HA 0.741 4.909 4.170 -0.002 0.000 0.313 353 I C -2.916 173.170 176.117 -0.053 0.000 1.103 353 I CA -3.271 57.979 61.300 -0.084 0.000 0.985 353 I CB 2.082 40.053 38.000 -0.048 0.000 1.240 353 I HN 0.246 nan 8.210 nan 0.000 0.464 354 P HA 0.127 nan 4.420 nan 0.000 0.267 354 P C -0.711 176.590 177.300 0.002 0.000 1.200 354 P CA -0.057 63.036 63.100 -0.011 0.000 0.772 354 P CB 0.493 32.192 31.700 -0.002 0.000 0.855 355 R N 0.000 120.507 120.500 0.012 0.000 2.786 355 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 355 R CA 0.000 56.117 56.100 0.029 0.000 0.921 355 R CB 0.000 30.325 30.300 0.041 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535