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 3m8n_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLYKLYSXQR SGNSYKVRLA LALLDAPYRA VEVDILRGES RTPDFLAKNP DATA SEQUENCE SGQVPLLETA PGRYLAESNA ILWYLAVGTS LAPDTRXDRA EALQWXFFEQ DATA SEQUENCE HALEPNIGSA YFWLCLVKGG RDLQTHALED WLERGYAALQ VXENHLKTND DATA SEQUENCE YFAAGQLTIA DIALYGYTHV ADQCDFDLST FPAVNAWLRR VEQTPGFITX DATA SEQUENCE DWTP 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.570 174.600 -0.049 0.000 1.055 0 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 0 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 1 L N 0.702 121.855 121.223 -0.117 0.000 2.131 1 L HA 0.243 4.583 4.340 0.000 0.000 0.206 1 L C -0.218 176.441 176.870 -0.351 0.000 1.087 1 L CA 1.208 55.824 54.840 -0.373 0.000 0.767 1 L CB -0.099 41.508 42.059 -0.753 0.000 0.917 1 L HN 0.383 nan 8.230 nan 0.000 0.441 2 Y N -2.113 118.257 120.300 0.117 0.000 2.588 2 Y HA 0.453 5.003 4.550 0.000 0.000 0.343 2 Y C -0.349 175.640 175.900 0.149 0.000 1.065 2 Y CA -1.271 56.903 58.100 0.123 0.000 1.038 2 Y CB 1.348 39.883 38.460 0.124 0.000 1.297 2 Y HN -0.289 nan 8.280 nan 0.000 0.467 3 K N 1.948 122.525 120.400 0.295 0.000 2.307 3 K HA 0.581 4.901 4.320 0.000 0.000 0.263 3 K C -1.923 174.790 176.600 0.189 0.000 0.973 3 K CA -0.770 55.628 56.287 0.185 0.000 0.846 3 K CB 1.255 33.809 32.500 0.090 0.000 1.100 3 K HN 0.660 nan 8.250 nan 0.000 0.438 4 L N 5.397 126.729 121.223 0.182 0.000 2.287 4 L HA 0.367 4.707 4.340 0.000 0.000 0.287 4 L C -1.533 175.390 176.870 0.087 0.000 1.022 4 L CA -0.353 54.584 54.840 0.162 0.000 0.814 4 L CB 0.666 42.794 42.059 0.114 0.000 1.217 4 L HN 0.508 nan 8.230 nan 0.000 0.420 5 Y N 4.000 124.419 120.300 0.198 0.000 2.365 5 Y HA 0.571 5.121 4.550 0.000 0.000 0.340 5 Y C 0.755 176.750 175.900 0.159 0.000 1.016 5 Y CA 0.340 58.563 58.100 0.205 0.000 1.196 5 Y CB 1.497 40.141 38.460 0.306 0.000 1.167 5 Y HN 0.708 nan 8.280 nan 0.000 0.509 9 R N 0.258 120.823 120.500 0.107 0.000 2.359 9 R HA 0.369 4.709 4.340 0.000 0.000 0.231 9 R C -0.031 176.421 176.300 0.252 0.000 0.913 9 R CA 0.507 56.697 56.100 0.151 0.000 1.075 9 R CB 0.964 31.331 30.300 0.113 0.000 1.087 9 R HN 0.067 nan 8.270 nan 0.000 0.515 10 S N -0.313 115.515 115.700 0.213 0.000 2.528 10 S HA 0.173 4.643 4.470 0.000 0.000 0.277 10 S C 1.399 176.100 174.600 0.168 0.000 1.297 10 S CA -0.466 57.885 58.200 0.251 0.000 1.052 10 S CB 1.443 64.754 63.200 0.186 0.000 0.917 10 S HN 0.361 nan 8.310 nan 0.000 0.492 11 G N 4.416 113.279 108.800 0.105 0.000 2.408 11 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 11 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 11 G C 1.388 176.133 174.900 -0.257 0.000 1.150 11 G CA 0.251 45.197 45.100 -0.257 0.000 0.776 11 G HN 0.722 nan 8.290 nan 0.000 0.542 12 N N 0.908 119.560 118.700 -0.080 0.000 2.166 12 N HA -0.069 4.671 4.740 0.000 0.000 0.186 12 N C 2.460 177.964 175.510 -0.009 0.000 1.019 12 N CA 1.208 54.238 53.050 -0.033 0.000 0.856 12 N CB -0.254 38.275 38.487 0.070 0.000 0.993 12 N HN 0.190 nan 8.380 nan 0.000 0.426 13 S N 0.130 115.861 115.700 0.052 0.000 2.371 13 S HA -0.103 4.367 4.470 0.000 0.000 0.224 13 S C 1.762 176.404 174.600 0.070 0.000 1.029 13 S CA 0.381 58.622 58.200 0.069 0.000 0.978 13 S CB -0.284 62.984 63.200 0.114 0.000 0.833 13 S HN 0.447 nan 8.310 nan 0.000 0.466 14 Y N 2.677 122.954 120.300 -0.038 0.000 2.224 14 Y HA -0.135 4.415 4.550 0.000 0.000 0.289 14 Y C 1.822 177.661 175.900 -0.101 0.000 1.146 14 Y CA 1.429 59.496 58.100 -0.054 0.000 1.182 14 Y CB -0.447 37.982 38.460 -0.051 0.000 0.983 14 Y HN 0.081 nan 8.280 nan 0.000 0.524 15 K N -0.400 119.802 120.400 -0.329 0.000 2.059 15 K HA -0.204 4.116 4.320 0.000 0.000 0.212 15 K C 1.993 178.399 176.600 -0.323 0.000 1.050 15 K CA 2.298 58.358 56.287 -0.379 0.000 0.927 15 K CB -0.553 31.820 32.500 -0.212 0.000 0.714 15 K HN 0.244 nan 8.250 nan 0.000 0.447 16 V N 0.889 120.672 119.914 -0.217 0.000 2.379 16 V HA -0.189 3.931 4.120 0.000 0.000 0.245 16 V C 2.167 178.098 176.094 -0.272 0.000 1.044 16 V CA 1.522 63.694 62.300 -0.213 0.000 1.036 16 V CB -0.452 31.278 31.823 -0.155 0.000 0.664 16 V HN 0.261 nan 8.190 nan 0.000 0.453 17 R N -0.468 119.907 120.500 -0.209 0.000 2.105 17 R HA -0.187 4.153 4.340 0.000 0.000 0.239 17 R C 2.237 178.388 176.300 -0.247 0.000 1.135 17 R CA 1.576 57.585 56.100 -0.151 0.000 0.967 17 R CB -0.545 29.807 30.300 0.085 0.000 0.861 17 R HN 0.370 nan 8.270 nan 0.000 0.442 18 L N 0.659 121.626 121.223 -0.427 0.000 2.027 18 L HA -0.070 4.270 4.340 0.000 0.000 0.206 18 L C 2.266 178.913 176.870 -0.373 0.000 1.074 18 L CA 1.981 56.503 54.840 -0.529 0.000 0.745 18 L CB -0.832 40.739 42.059 -0.814 0.000 0.898 18 L HN 0.110 nan 8.230 nan 0.000 0.433 19 A N -0.357 122.272 122.820 -0.319 0.000 1.892 19 A HA -0.223 4.097 4.320 0.000 0.000 0.218 19 A C 2.285 179.737 177.584 -0.220 0.000 1.188 19 A CA 2.241 54.133 52.037 -0.241 0.000 0.631 19 A CB -1.055 17.818 19.000 -0.213 0.000 0.822 19 A HN 0.519 nan 8.150 nan 0.000 0.447 20 L N -0.922 120.150 121.223 -0.251 0.000 2.083 20 L HA -0.211 4.130 4.340 0.000 0.000 0.209 20 L C 3.085 179.901 176.870 -0.091 0.000 1.083 20 L CA 1.062 55.783 54.840 -0.199 0.000 0.752 20 L CB -0.559 41.262 42.059 -0.396 0.000 0.899 20 L HN 0.457 nan 8.230 nan 0.000 0.433 21 A N 0.164 122.890 122.820 -0.155 0.000 1.873 21 A HA -0.135 4.185 4.320 0.000 0.000 0.215 21 A C 2.234 179.709 177.584 -0.180 0.000 1.186 21 A CA 1.336 53.248 52.037 -0.208 0.000 0.616 21 A CB -0.661 18.095 19.000 -0.406 0.000 0.823 21 A HN 0.357 nan 8.150 nan 0.000 0.442 22 L N -0.702 120.406 121.223 -0.191 0.000 2.141 22 L HA -0.091 4.249 4.340 0.000 0.000 0.209 22 L C 2.145 178.948 176.870 -0.111 0.000 1.094 22 L CA 0.734 55.483 54.840 -0.151 0.000 0.763 22 L CB -0.425 41.541 42.059 -0.155 0.000 0.908 22 L HN 0.335 nan 8.230 nan 0.000 0.437 23 L N -0.597 120.565 121.223 -0.102 0.000 2.554 23 L HA -0.052 4.288 4.340 0.000 0.000 0.226 23 L C 0.495 177.343 176.870 -0.036 0.000 1.137 23 L CA 0.083 54.880 54.840 -0.071 0.000 0.863 23 L CB -0.417 41.599 42.059 -0.072 0.000 0.985 23 L HN 0.277 nan 8.230 nan 0.000 0.451 24 D N 0.819 121.199 120.400 -0.034 0.000 2.708 24 D HA -0.191 4.449 4.640 0.000 0.000 0.236 24 D C 0.137 176.466 176.300 0.049 0.000 1.146 24 D CA 0.739 54.737 54.000 -0.002 0.000 0.662 24 D CB -0.412 40.380 40.800 -0.014 0.000 1.059 24 D HN 0.343 nan 8.370 nan 0.000 0.428 25 A N 1.097 123.973 122.820 0.093 0.000 2.301 25 A HA 0.628 4.948 4.320 0.000 0.000 0.298 25 A C -2.146 175.610 177.584 0.287 0.000 1.185 25 A CA -1.073 51.071 52.037 0.178 0.000 0.830 25 A CB 0.909 20.043 19.000 0.224 0.000 1.112 25 A HN 0.218 nan 8.150 nan 0.000 0.508 26 P HA 0.403 nan 4.420 nan 0.000 0.276 26 P C -1.260 176.236 177.300 0.326 0.000 1.235 26 P CA 0.446 63.665 63.100 0.199 0.000 0.772 26 P CB 0.239 31.983 31.700 0.074 0.000 0.871 27 Y N 0.131 120.509 120.300 0.129 0.000 2.689 27 Y HA 0.632 5.182 4.550 0.000 0.000 0.333 27 Y C -1.360 174.596 175.900 0.094 0.000 1.208 27 Y CA -1.482 56.714 58.100 0.159 0.000 1.055 27 Y CB 1.487 40.094 38.460 0.245 0.000 1.304 27 Y HN 0.309 nan 8.280 nan 0.000 0.455 28 R N 2.181 122.723 120.500 0.070 0.000 2.480 28 R HA 0.850 5.190 4.340 0.000 0.000 0.306 28 R C -1.441 174.877 176.300 0.030 0.000 0.958 28 R CA -0.735 55.325 56.100 -0.067 0.000 0.861 28 R CB 1.649 31.941 30.300 -0.014 0.000 1.171 28 R HN 1.049 nan 8.270 nan 0.000 0.445 29 A N 3.891 126.679 122.820 -0.053 0.000 2.301 29 A HA 0.526 4.846 4.320 0.000 0.000 0.312 29 A C -0.753 176.807 177.584 -0.040 0.000 1.182 29 A CA -0.572 51.497 52.037 0.052 0.000 0.826 29 A CB 1.381 20.424 19.000 0.072 0.000 1.134 29 A HN 0.457 nan 8.150 nan 0.000 0.501 30 V N 2.546 122.406 119.914 -0.089 0.000 2.409 30 V HA 0.317 4.437 4.120 0.000 0.000 0.291 30 V C -0.029 176.080 176.094 0.025 0.000 1.020 30 V CA -0.610 61.626 62.300 -0.107 0.000 0.848 30 V CB 1.232 32.845 31.823 -0.350 0.000 0.990 30 V HN 1.008 nan 8.190 nan 0.000 0.430 31 E N 3.966 124.193 120.200 0.044 0.000 2.316 31 E HA 0.461 4.811 4.350 0.000 0.000 0.275 31 E C -1.041 175.606 176.600 0.077 0.000 1.029 31 E CA -0.005 56.433 56.400 0.062 0.000 0.871 31 E CB 1.351 31.071 29.700 0.033 0.000 1.022 31 E HN 0.462 nan 8.360 nan 0.000 0.418 32 V N 5.044 124.997 119.914 0.065 0.000 2.447 32 V HA 0.175 4.295 4.120 0.000 0.000 0.292 32 V C -0.857 175.217 176.094 -0.033 0.000 1.021 32 V CA -0.955 61.344 62.300 -0.002 0.000 0.850 32 V CB 1.677 33.455 31.823 -0.075 0.000 1.005 32 V HN 0.688 nan 8.190 nan 0.000 0.426 33 D N 4.710 125.086 120.400 -0.040 0.000 2.441 33 D HA 0.273 4.913 4.640 0.000 0.000 0.221 33 D C 1.133 177.405 176.300 -0.048 0.000 1.156 33 D CA -0.433 53.549 54.000 -0.030 0.000 0.896 33 D CB 1.029 41.819 40.800 -0.018 0.000 1.028 33 D HN 0.248 nan 8.370 nan 0.000 0.509 34 I N 3.647 124.195 120.570 -0.037 0.000 2.185 34 I HA -0.293 3.877 4.170 0.000 0.000 0.246 34 I C 2.109 178.225 176.117 -0.001 0.000 1.088 34 I CA 1.143 62.426 61.300 -0.029 0.000 1.347 34 I CB -0.676 37.338 38.000 0.023 0.000 1.041 34 I HN 0.570 nan 8.210 nan 0.000 0.415 35 L N -0.455 120.772 121.223 0.006 0.000 2.376 35 L HA -0.093 4.247 4.340 0.000 0.000 0.219 35 L C 1.670 178.531 176.870 -0.015 0.000 1.133 35 L CA 0.695 55.531 54.840 -0.007 0.000 0.816 35 L CB -0.374 41.653 42.059 -0.053 0.000 0.933 35 L HN 0.175 nan 8.230 nan 0.000 0.449 36 R N -0.130 120.357 120.500 -0.020 0.000 2.515 36 R HA 0.238 4.578 4.340 0.000 0.000 0.294 36 R C 1.087 177.374 176.300 -0.021 0.000 1.021 36 R CA 0.456 56.545 56.100 -0.018 0.000 1.081 36 R CB 0.484 30.772 30.300 -0.019 0.000 1.263 36 R HN 0.249 nan 8.270 nan 0.000 0.557 37 G N 1.334 110.119 108.800 -0.026 0.000 2.168 37 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 37 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 37 G C 0.608 175.472 174.900 -0.060 0.000 0.997 37 G CA 0.458 45.539 45.100 -0.032 0.000 0.708 37 G HN 0.490 nan 8.290 nan 0.000 0.520 38 E N 0.153 120.298 120.200 -0.091 0.000 2.358 38 E HA -0.015 4.335 4.350 0.000 0.000 0.195 38 E C 2.434 178.881 176.600 -0.255 0.000 1.010 38 E CA 0.940 57.270 56.400 -0.117 0.000 0.856 38 E CB -0.056 29.584 29.700 -0.099 0.000 0.795 38 E HN 0.729 nan 8.360 nan 0.000 0.504 39 S N 0.272 115.750 115.700 -0.370 0.000 2.603 39 S HA 0.084 4.554 4.470 0.000 0.000 0.220 39 S C 1.474 175.963 174.600 -0.184 0.000 0.967 39 S CA -0.019 57.773 58.200 -0.680 0.000 0.920 39 S CB 0.123 62.919 63.200 -0.672 0.000 0.773 39 S HN 0.120 nan 8.310 nan 0.000 0.529 40 R N 1.804 122.264 120.500 -0.067 0.000 2.472 40 R HA 0.139 4.479 4.340 0.000 0.000 0.279 40 R C 0.186 176.510 176.300 0.040 0.000 0.953 40 R CA 0.346 56.456 56.100 0.017 0.000 1.088 40 R CB 0.494 30.796 30.300 0.003 0.000 1.197 40 R HN 0.614 nan 8.270 nan 0.000 0.536 41 T N -1.434 113.151 114.554 0.051 0.000 2.899 41 T HA 0.164 4.514 4.350 0.000 0.000 0.295 41 T C -1.773 172.966 174.700 0.067 0.000 1.033 41 T CA -1.532 60.601 62.100 0.055 0.000 1.084 41 T CB 1.438 70.340 68.868 0.057 0.000 0.979 41 T HN -0.236 nan 8.240 nan 0.000 0.532 42 P HA -0.190 nan 4.420 nan 0.000 0.216 42 P C 0.999 178.310 177.300 0.019 0.000 1.167 42 P CA 1.660 64.774 63.100 0.024 0.000 0.933 42 P CB -0.196 31.515 31.700 0.019 0.000 0.793 43 D N -1.723 118.697 120.400 0.033 0.000 2.149 43 D HA -0.210 4.430 4.640 0.000 0.000 0.194 43 D C 1.753 178.044 176.300 -0.014 0.000 1.001 43 D CA 1.097 55.109 54.000 0.021 0.000 0.849 43 D CB -1.048 39.784 40.800 0.054 0.000 0.939 43 D HN 0.180 nan 8.370 nan 0.000 0.449 44 F N 0.585 120.474 119.950 -0.101 0.000 2.163 44 F HA 0.046 4.573 4.527 0.000 0.000 0.297 44 F C 1.889 177.569 175.800 -0.201 0.000 1.094 44 F CA 0.851 58.742 58.000 -0.181 0.000 1.290 44 F CB -0.030 38.884 39.000 -0.145 0.000 1.017 44 F HN -0.106 nan 8.300 nan 0.000 0.483 45 L N -0.224 121.004 121.223 0.007 0.000 2.265 45 L HA -0.188 4.152 4.340 0.000 0.000 0.215 45 L C 2.672 179.437 176.870 -0.175 0.000 1.117 45 L CA 0.831 55.637 54.840 -0.056 0.000 0.782 45 L CB -1.018 41.050 42.059 0.015 0.000 0.914 45 L HN 0.239 nan 8.230 nan 0.000 0.441 46 A N 0.675 123.385 122.820 -0.184 0.000 1.940 46 A HA -0.236 4.084 4.320 0.000 0.000 0.219 46 A C 2.283 179.683 177.584 -0.306 0.000 1.176 46 A CA 1.901 53.827 52.037 -0.184 0.000 0.631 46 A CB -0.215 18.708 19.000 -0.127 0.000 0.814 46 A HN 0.410 nan 8.150 nan 0.000 0.446 47 K N -1.124 118.912 120.400 -0.606 0.000 2.166 47 K HA 0.075 4.395 4.320 0.000 0.000 0.201 47 K C 0.639 176.750 176.600 -0.815 0.000 1.052 47 K CA 0.716 56.404 56.287 -0.999 0.000 0.969 47 K CB 0.169 31.579 32.500 -1.816 0.000 0.761 47 K HN 0.392 nan 8.250 nan 0.000 0.459 48 N N 0.598 118.833 118.700 -0.776 0.000 2.504 48 N HA 0.160 4.900 4.740 0.000 0.000 0.280 48 N C -2.586 172.802 175.510 -0.203 0.000 1.052 48 N CA -1.824 50.991 53.050 -0.392 0.000 0.887 48 N CB 1.861 40.172 38.487 -0.294 0.000 1.323 48 N HN -0.238 nan 8.380 nan 0.000 0.509 49 P HA 0.034 nan 4.420 nan 0.000 0.223 49 P C 0.554 177.849 177.300 -0.009 0.000 1.151 49 P CA 0.846 63.913 63.100 -0.055 0.000 0.787 49 P CB 0.337 32.012 31.700 -0.042 0.000 0.788 50 S N -1.295 114.407 115.700 0.003 0.000 2.575 50 S HA 0.320 4.790 4.470 0.000 0.000 0.215 50 S C 1.567 176.205 174.600 0.063 0.000 0.966 50 S CA 0.427 58.644 58.200 0.028 0.000 0.911 50 S CB -0.762 62.450 63.200 0.021 0.000 0.780 50 S HN 0.317 nan 8.310 nan 0.000 0.514 51 G N 1.947 110.825 108.800 0.130 0.000 2.160 51 G HA2 -0.257 3.703 3.960 0.000 0.000 0.251 51 G HA3 -0.257 3.703 3.960 0.000 0.000 0.251 51 G C -0.190 174.817 174.900 0.179 0.000 1.008 51 G CA -0.240 44.976 45.100 0.194 0.000 0.724 51 G HN 0.532 nan 8.290 nan 0.000 0.514 52 Q N -0.307 119.619 119.800 0.210 0.000 2.296 52 Q HA 0.491 4.831 4.340 0.000 0.000 0.262 52 Q C -0.121 176.007 176.000 0.214 0.000 0.981 52 Q CA -0.094 55.793 55.803 0.140 0.000 0.905 52 Q CB 2.197 30.988 28.738 0.089 0.000 1.186 52 Q HN 0.222 nan 8.270 nan 0.000 0.399 53 V N 5.082 125.063 119.914 0.112 0.000 2.540 53 V HA 0.384 4.504 4.120 0.000 0.000 0.302 53 V C -1.969 174.185 176.094 0.100 0.000 1.035 53 V CA -1.722 60.654 62.300 0.127 0.000 0.873 53 V CB 1.730 33.569 31.823 0.028 0.000 0.992 53 V HN 0.731 nan 8.190 nan 0.000 0.428 54 P HA 0.480 nan 4.420 nan 0.000 0.276 54 P C -1.315 176.088 177.300 0.171 0.000 1.244 54 P CA -0.488 62.702 63.100 0.149 0.000 0.801 54 P CB 1.802 33.559 31.700 0.094 0.000 1.006 55 L N 1.821 123.192 121.223 0.247 0.000 2.436 55 L HA 0.454 4.795 4.340 0.000 0.000 0.268 55 L C -1.248 175.806 176.870 0.308 0.000 0.974 55 L CA -0.857 54.123 54.840 0.234 0.000 0.826 55 L CB 1.820 43.975 42.059 0.161 0.000 1.291 55 L HN 0.195 nan 8.230 nan 0.000 0.406 56 L N 4.173 125.522 121.223 0.209 0.000 2.276 56 L HA 0.449 4.789 4.340 0.000 0.000 0.286 56 L C -0.138 176.841 176.870 0.182 0.000 1.024 56 L CA 0.084 55.026 54.840 0.171 0.000 0.826 56 L CB 1.052 43.127 42.059 0.027 0.000 1.211 56 L HN 0.576 nan 8.230 nan 0.000 0.422 57 E N 3.486 123.838 120.200 0.252 0.000 2.220 57 E HA 0.062 4.412 4.350 0.000 0.000 0.272 57 E C 0.175 176.796 176.600 0.034 0.000 1.099 57 E CA 0.027 56.439 56.400 0.020 0.000 0.907 57 E CB 0.824 30.575 29.700 0.085 0.000 1.022 57 E HN 0.743 nan 8.360 nan 0.000 0.428 58 T N 2.271 116.785 114.554 -0.066 0.000 2.975 58 T HA 0.037 4.387 4.350 0.000 0.000 0.220 58 T C 0.810 175.497 174.700 -0.022 0.000 1.011 58 T CA 0.384 62.489 62.100 0.009 0.000 1.880 58 T CB -0.041 68.785 68.868 -0.070 0.000 1.348 58 T HN 0.600 nan 8.240 nan 0.000 0.415 59 A N 2.476 125.255 122.820 -0.069 0.000 2.409 59 A HA 0.386 4.706 4.320 0.000 0.000 0.246 59 A C -2.371 175.139 177.584 -0.124 0.000 1.099 59 A CA -0.915 51.078 52.037 -0.073 0.000 0.789 59 A CB -0.747 18.212 19.000 -0.068 0.000 1.053 59 A HN 0.307 nan 8.150 nan 0.000 0.503 60 P HA 0.329 nan 4.420 nan 0.000 0.276 60 P C 0.702 177.929 177.300 -0.121 0.000 1.235 60 P CA 1.475 64.526 63.100 -0.082 0.000 0.772 60 P CB 0.739 32.424 31.700 -0.026 0.000 0.871 61 G N 2.352 111.045 108.800 -0.178 0.000 2.225 61 G HA2 -0.302 3.658 3.960 0.000 0.000 0.267 61 G HA3 -0.302 3.658 3.960 0.000 0.000 0.267 61 G C 0.168 174.884 174.900 -0.307 0.000 1.024 61 G CA -0.096 44.912 45.100 -0.153 0.000 0.784 61 G HN 0.676 nan 8.290 nan 0.000 0.507 62 R N -0.433 119.712 120.500 -0.592 0.000 2.451 62 R HA 0.596 4.936 4.340 0.000 0.000 0.307 62 R C -1.108 174.812 176.300 -0.633 0.000 0.965 62 R CA -0.778 55.067 56.100 -0.426 0.000 0.865 62 R CB 0.803 30.980 30.300 -0.206 0.000 1.174 62 R HN 0.157 nan 8.270 nan 0.000 0.455 63 Y N 3.945 124.211 120.300 -0.056 0.000 2.364 63 Y HA 0.365 4.915 4.550 0.000 0.000 0.340 63 Y C -0.336 175.518 175.900 -0.076 0.000 0.975 63 Y CA -1.004 57.058 58.100 -0.062 0.000 1.089 63 Y CB 1.790 40.183 38.460 -0.111 0.000 1.192 63 Y HN 0.411 nan 8.280 nan 0.000 0.454 64 L N 3.407 124.658 121.223 0.047 0.000 2.295 64 L HA 0.915 5.255 4.340 0.000 0.000 0.285 64 L C -0.352 176.542 176.870 0.040 0.000 1.035 64 L CA -0.277 54.559 54.840 -0.007 0.000 0.806 64 L CB 0.740 42.725 42.059 -0.123 0.000 1.214 64 L HN 0.739 nan 8.230 nan 0.000 0.426 65 A N 3.232 126.072 122.820 0.032 0.000 2.282 65 A HA 0.866 5.186 4.320 0.000 0.000 0.324 65 A C -0.817 176.787 177.584 0.032 0.000 1.119 65 A CA -0.357 51.704 52.037 0.041 0.000 0.880 65 A CB 0.630 19.650 19.000 0.033 0.000 1.294 65 A HN 0.743 nan 8.150 nan 0.000 0.493 66 E N -0.380 119.842 120.200 0.037 0.000 7.393 66 E HA -0.141 4.209 4.350 0.000 0.000 0.240 66 E C 0.886 177.498 176.600 0.021 0.000 0.908 66 E CA 0.760 57.176 56.400 0.028 0.000 1.573 66 E CB -1.644 28.067 29.700 0.020 0.000 0.911 66 E HN 1.160 nan 8.360 nan 0.000 0.268 67 S N 1.720 117.431 115.700 0.018 0.000 2.402 67 S HA -0.247 4.223 4.470 0.000 0.000 0.233 67 S C 1.263 175.857 174.600 -0.009 0.000 1.030 67 S CA 1.661 59.861 58.200 -0.000 0.000 1.003 67 S CB 0.034 63.228 63.200 -0.010 0.000 0.813 67 S HN 0.421 nan 8.310 nan 0.000 0.477 68 N N 2.048 120.738 118.700 -0.017 0.000 2.376 68 N HA 0.310 5.050 4.740 0.000 0.000 0.177 68 N C 1.845 177.357 175.510 0.003 0.000 1.024 68 N CA 1.104 54.133 53.050 -0.035 0.000 0.893 68 N CB -0.756 37.666 38.487 -0.108 0.000 0.980 68 N HN 0.593 nan 8.380 nan 0.000 0.439 69 A N 0.827 123.654 122.820 0.012 0.000 1.929 69 A HA 0.005 4.325 4.320 0.000 0.000 0.216 69 A C 2.168 179.858 177.584 0.176 0.000 1.176 69 A CA 0.717 52.800 52.037 0.076 0.000 0.628 69 A CB -0.584 18.433 19.000 0.027 0.000 0.816 69 A HN 0.181 nan 8.150 nan 0.000 0.444 70 I N -0.134 120.496 120.570 0.101 0.000 2.163 70 I HA -0.295 3.875 4.170 0.000 0.000 0.243 70 I C 2.404 178.583 176.117 0.103 0.000 1.085 70 I CA 1.217 62.573 61.300 0.093 0.000 1.347 70 I CB -0.376 37.631 38.000 0.012 0.000 1.044 70 I HN 0.298 nan 8.210 nan 0.000 0.408 71 L N -0.831 120.429 121.223 0.061 0.000 2.017 71 L HA -0.248 4.092 4.340 0.000 0.000 0.208 71 L C 2.523 179.438 176.870 0.075 0.000 1.073 71 L CA 1.777 56.629 54.840 0.020 0.000 0.745 71 L CB -0.721 41.337 42.059 -0.002 0.000 0.894 71 L HN 0.437 nan 8.230 nan 0.000 0.432 72 W N 0.014 121.304 121.300 -0.017 0.000 2.335 72 W HA -0.333 4.327 4.660 0.000 0.000 0.311 72 W C 2.713 179.249 176.519 0.028 0.000 1.213 72 W CA 1.810 59.156 57.345 0.002 0.000 1.274 72 W CB -0.475 28.991 29.460 0.011 0.000 1.148 72 W HN 0.138 nan 8.180 nan 0.000 0.498 73 Y N 0.613 121.048 120.300 0.225 0.000 2.165 73 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 73 Y C 2.159 177.962 175.900 -0.161 0.000 1.155 73 Y CA 2.457 60.593 58.100 0.060 0.000 1.164 73 Y CB -0.779 37.781 38.460 0.166 0.000 0.978 73 Y HN -0.050 nan 8.280 nan 0.000 0.513 74 L N -0.722 120.396 121.223 -0.175 0.000 2.291 74 L HA -0.074 4.266 4.340 0.000 0.000 0.214 74 L C 2.418 179.108 176.870 -0.300 0.000 1.120 74 L CA 0.934 55.613 54.840 -0.267 0.000 0.799 74 L CB -0.561 41.366 42.059 -0.219 0.000 0.925 74 L HN 0.304 nan 8.230 nan 0.000 0.446 75 A N -0.866 121.751 122.820 -0.338 0.000 2.220 75 A HA 0.185 4.505 4.320 0.000 0.000 0.211 75 A C 0.943 178.287 177.584 -0.400 0.000 1.176 75 A CA -0.165 51.681 52.037 -0.318 0.000 0.834 75 A CB -0.009 18.838 19.000 -0.254 0.000 0.868 75 A HN 0.051 nan 8.150 nan 0.000 0.488 76 V N 0.537 120.097 119.914 -0.591 0.000 2.694 76 V HA 0.363 4.483 4.120 0.000 0.000 0.306 76 V C 1.665 177.555 176.094 -0.339 0.000 1.054 76 V CA 1.386 63.343 62.300 -0.572 0.000 1.161 76 V CB 0.205 31.589 31.823 -0.732 0.000 0.916 76 V HN 1.129 nan 8.190 nan 0.000 0.490 77 G N 3.474 112.129 108.800 -0.241 0.000 2.153 77 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 77 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 77 G C 0.276 175.091 174.900 -0.141 0.000 0.994 77 G CA 0.592 45.593 45.100 -0.165 0.000 0.698 77 G HN 1.287 nan 8.290 nan 0.000 0.521 78 T N -3.482 110.979 114.554 -0.155 0.000 2.910 78 T HA 0.716 5.067 4.350 0.000 0.000 0.287 78 T C 1.623 176.255 174.700 -0.112 0.000 1.050 78 T CA 0.754 62.778 62.100 -0.128 0.000 1.011 78 T CB 1.443 70.228 68.868 -0.138 0.000 1.195 78 T HN 0.963 nan 8.240 nan 0.000 0.540 79 S N 0.228 115.870 115.700 -0.098 0.000 2.474 79 S HA 0.004 4.474 4.470 0.000 0.000 0.235 79 S C 1.772 176.312 174.600 -0.101 0.000 0.997 79 S CA 0.325 58.471 58.200 -0.091 0.000 0.949 79 S CB -0.885 62.264 63.200 -0.085 0.000 0.766 79 S HN 0.630 nan 8.310 nan 0.000 0.517 80 L N 0.997 122.154 121.223 -0.109 0.000 2.552 80 L HA 0.268 4.608 4.340 0.000 0.000 0.227 80 L C 1.152 177.967 176.870 -0.092 0.000 1.146 80 L CA 0.150 54.928 54.840 -0.104 0.000 0.858 80 L CB -0.541 41.453 42.059 -0.109 0.000 0.969 80 L HN 0.362 nan 8.230 nan 0.000 0.451 81 A N 0.950 123.706 122.820 -0.106 0.000 2.276 81 A HA 0.605 4.925 4.320 0.000 0.000 0.316 81 A C -2.154 175.399 177.584 -0.052 0.000 1.229 81 A CA -1.362 50.619 52.037 -0.093 0.000 0.851 81 A CB 0.292 19.193 19.000 -0.165 0.000 1.165 81 A HN -0.119 nan 8.150 nan 0.000 0.513 82 P HA 0.275 nan 4.420 nan 0.000 0.286 82 P C -0.403 176.902 177.300 0.008 0.000 1.293 82 P CA -0.160 62.943 63.100 0.004 0.000 0.770 82 P CB 0.979 32.703 31.700 0.040 0.000 1.206 83 D N -1.613 118.796 120.400 0.014 0.000 2.369 83 D HA -0.005 4.635 4.640 0.000 0.000 0.231 83 D C 0.824 177.140 176.300 0.028 0.000 0.967 83 D CA 1.183 55.190 54.000 0.012 0.000 0.905 83 D CB -0.549 40.255 40.800 0.006 0.000 1.044 83 D HN 0.467 nan 8.370 nan 0.000 0.487 84 T N -0.902 113.674 114.554 0.037 0.000 2.882 84 T HA 0.313 4.663 4.350 0.000 0.000 0.287 84 T C 0.576 175.312 174.700 0.060 0.000 1.014 84 T CA -0.777 61.349 62.100 0.044 0.000 1.049 84 T CB 2.201 71.094 68.868 0.043 0.000 1.001 84 T HN -0.099 nan 8.240 nan 0.000 0.525 88 R N 1.400 121.973 120.500 0.122 0.000 2.103 88 R HA -0.013 4.327 4.340 0.000 0.000 0.242 88 R C 2.090 178.496 176.300 0.176 0.000 1.142 88 R CA 1.842 58.035 56.100 0.155 0.000 0.960 88 R CB -0.213 30.185 30.300 0.163 0.000 0.858 88 R HN 0.162 nan 8.270 nan 0.000 0.439 89 A N 1.166 124.073 122.820 0.145 0.000 1.968 89 A HA -0.152 4.168 4.320 0.000 0.000 0.217 89 A C 1.853 179.519 177.584 0.137 0.000 1.169 89 A CA 1.150 53.268 52.037 0.134 0.000 0.638 89 A CB -0.212 18.844 19.000 0.094 0.000 0.812 89 A HN 0.324 nan 8.150 nan 0.000 0.446 90 E N -0.019 120.269 120.200 0.146 0.000 2.106 90 E HA -0.087 4.263 4.350 0.000 0.000 0.192 90 E C 2.297 179.068 176.600 0.285 0.000 0.984 90 E CA 0.816 57.325 56.400 0.182 0.000 0.806 90 E CB -0.293 29.548 29.700 0.234 0.000 0.750 90 E HN 0.615 nan 8.360 nan 0.000 0.458 91 A N 1.365 124.345 122.820 0.267 0.000 1.908 91 A HA -0.185 4.135 4.320 0.000 0.000 0.218 91 A C 2.200 179.925 177.584 0.235 0.000 1.181 91 A CA 1.188 53.389 52.037 0.273 0.000 0.627 91 A CB -0.653 18.471 19.000 0.207 0.000 0.818 91 A HN 0.136 nan 8.150 nan 0.000 0.445 92 L N -0.901 120.440 121.223 0.196 0.000 2.093 92 L HA -0.226 4.114 4.340 0.000 0.000 0.208 92 L C 2.876 179.875 176.870 0.214 0.000 1.085 92 L CA 1.637 56.566 54.840 0.148 0.000 0.755 92 L CB -0.506 41.679 42.059 0.210 0.000 0.904 92 L HN 0.616 nan 8.230 nan 0.000 0.435 93 Q N 0.023 119.933 119.800 0.184 0.000 2.045 93 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 93 Q C 0.737 176.710 176.000 -0.045 0.000 0.991 93 Q CA 1.618 57.447 55.803 0.042 0.000 0.851 93 Q CB -0.183 28.450 28.738 -0.176 0.000 0.911 93 Q HN 0.349 nan 8.270 nan 0.000 0.418 97 F N 2.179 122.193 119.950 0.106 0.000 2.102 97 F HA -0.119 4.408 4.527 0.000 0.000 0.298 97 F C 2.441 178.103 175.800 -0.231 0.000 1.105 97 F CA 2.446 60.364 58.000 -0.136 0.000 1.239 97 F CB -0.159 38.753 39.000 -0.147 0.000 0.991 97 F HN 0.011 nan 8.300 nan 0.000 0.474 98 E N 0.250 120.458 120.200 0.015 0.000 2.118 98 E HA -0.287 4.063 4.350 0.000 0.000 0.195 98 E C 2.106 178.605 176.600 -0.168 0.000 0.992 98 E CA 1.439 57.769 56.400 -0.117 0.000 0.804 98 E CB -0.303 29.413 29.700 0.026 0.000 0.741 98 E HN 0.445 nan 8.360 nan 0.000 0.458 99 Q N -0.008 119.751 119.800 -0.068 0.000 2.084 99 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 99 Q C 2.008 178.000 176.000 -0.012 0.000 0.978 99 Q CA 2.394 58.197 55.803 0.000 0.000 0.844 99 Q CB -0.479 28.320 28.738 0.103 0.000 0.898 99 Q HN 0.694 nan 8.270 nan 0.000 0.426 100 H N -3.117 115.920 119.070 -0.054 0.000 2.547 100 H HA 0.507 5.064 4.556 0.000 0.000 0.272 100 H C 1.222 176.452 175.328 -0.162 0.000 0.971 100 H CA 0.815 56.816 56.048 -0.078 0.000 1.245 100 H CB 0.137 29.876 29.762 -0.038 0.000 1.440 100 H HN 0.162 nan 8.280 nan 0.000 0.540 101 A N 0.339 122.684 122.820 -0.792 0.000 1.993 101 A HA 0.253 4.573 4.320 0.000 0.000 0.207 101 A C 1.739 179.037 177.584 -0.476 0.000 1.224 101 A CA 0.312 51.934 52.037 -0.691 0.000 0.749 101 A CB -0.126 18.156 19.000 -1.196 0.000 0.884 101 A HN 0.278 nan 8.150 nan 0.000 0.467 102 L N -0.437 120.516 121.223 -0.450 0.000 2.189 102 L HA 0.130 4.470 4.340 0.000 0.000 0.199 102 L C 2.283 178.984 176.870 -0.281 0.000 1.074 102 L CA 1.966 56.633 54.840 -0.290 0.000 0.783 102 L CB -0.638 41.322 42.059 -0.166 0.000 0.955 102 L HN 0.543 nan 8.230 nan 0.000 0.460 103 E N 0.520 120.589 120.200 -0.218 0.000 2.048 103 E HA -0.223 4.127 4.350 0.000 0.000 0.202 103 E C -0.883 175.512 176.600 -0.341 0.000 1.021 103 E CA 2.148 58.372 56.400 -0.295 0.000 0.825 103 E CB -1.118 28.526 29.700 -0.093 0.000 0.756 103 E HN 0.259 nan 8.360 nan 0.000 0.454 104 P HA 0.026 nan 4.420 nan 0.000 0.230 104 P C -0.182 176.973 177.300 -0.241 0.000 1.158 104 P CA 1.365 64.369 63.100 -0.160 0.000 0.769 104 P CB 0.161 31.839 31.700 -0.036 0.000 0.807 105 N N -1.722 116.810 118.700 -0.281 0.000 2.909 105 N HA 0.195 4.935 4.740 0.000 0.000 0.243 105 N C 1.467 176.799 175.510 -0.296 0.000 1.018 105 N CA -0.156 52.754 53.050 -0.233 0.000 1.068 105 N CB -0.145 38.354 38.487 0.022 0.000 1.651 105 N HN -0.113 nan 8.380 nan 0.000 0.509 106 I N 1.063 121.459 120.570 -0.290 0.000 2.353 106 I HA -0.045 4.125 4.170 0.000 0.000 0.248 106 I C 2.304 178.186 176.117 -0.392 0.000 1.119 106 I CA 1.126 62.237 61.300 -0.315 0.000 1.417 106 I CB -0.546 37.177 38.000 -0.462 0.000 1.078 106 I HN 0.258 nan 8.210 nan 0.000 0.421 107 G N 0.718 109.093 108.800 -0.708 0.000 2.402 107 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 107 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 107 G C 1.756 176.359 174.900 -0.496 0.000 1.162 107 G CA 0.895 45.364 45.100 -1.052 0.000 0.777 107 G HN 0.389 nan 8.290 nan 0.000 0.539 108 S N 1.523 116.880 115.700 -0.571 0.000 2.368 108 S HA -0.005 4.465 4.470 0.000 0.000 0.225 108 S C 2.792 177.048 174.600 -0.574 0.000 1.030 108 S CA 1.182 59.024 58.200 -0.596 0.000 0.999 108 S CB -0.544 62.005 63.200 -1.085 0.000 0.844 108 S HN 0.592 nan 8.310 nan 0.000 0.459 109 A N 1.401 123.823 122.820 -0.663 0.000 1.884 109 A HA -0.219 4.101 4.320 0.000 0.000 0.219 109 A C 1.997 179.628 177.584 0.078 0.000 1.197 109 A CA 2.082 54.079 52.037 -0.068 0.000 0.637 109 A CB -1.301 17.839 19.000 0.235 0.000 0.827 109 A HN 0.577 nan 8.150 nan 0.000 0.450 110 Y N -0.912 119.357 120.300 -0.053 0.000 2.128 110 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 110 Y C 2.052 177.942 175.900 -0.016 0.000 1.154 110 Y CA 2.146 60.242 58.100 -0.008 0.000 1.149 110 Y CB -0.601 37.871 38.460 0.021 0.000 0.976 110 Y HN 0.339 nan 8.280 nan 0.000 0.505 111 F N -0.841 118.950 119.950 -0.265 0.000 2.084 111 F HA -0.173 4.354 4.527 0.000 0.000 0.296 111 F C 1.629 177.126 175.800 -0.505 0.000 1.111 111 F CA 1.969 59.690 58.000 -0.466 0.000 1.224 111 F CB -0.755 37.946 39.000 -0.498 0.000 0.991 111 F HN 0.099 nan 8.300 nan 0.000 0.471 112 W N 0.252 121.517 121.300 -0.059 0.000 2.443 112 W HA 0.016 4.676 4.660 0.000 0.000 0.296 112 W C 2.176 178.644 176.519 -0.085 0.000 1.202 112 W CA 0.881 58.211 57.345 -0.025 0.000 1.312 112 W CB -0.446 29.159 29.460 0.242 0.000 1.120 112 W HN -0.073 nan 8.180 nan 0.000 0.536 113 L N -1.278 120.034 121.223 0.148 0.000 2.270 113 L HA -0.064 4.276 4.340 0.000 0.000 0.210 113 L C 1.592 178.421 176.870 -0.068 0.000 1.104 113 L CA 0.592 55.477 54.840 0.075 0.000 0.804 113 L CB -0.544 41.591 42.059 0.127 0.000 0.937 113 L HN 0.095 nan 8.230 nan 0.000 0.450 114 C N -1.825 117.336 119.300 -0.232 0.000 2.800 114 C HA 0.191 4.651 4.460 0.000 0.000 0.379 114 C C 2.152 176.886 174.990 -0.428 0.000 1.304 114 C CA -0.358 58.474 59.018 -0.311 0.000 1.960 114 C CB 0.352 27.884 27.740 -0.346 0.000 2.599 114 C HN 0.354 nan 8.230 nan 0.000 0.578 115 L N 0.569 121.419 121.223 -0.622 0.000 2.362 115 L HA 0.385 4.725 4.340 0.000 0.000 0.204 115 L C 0.723 177.249 176.870 -0.575 0.000 1.060 115 L CA 1.381 55.842 54.840 -0.632 0.000 0.827 115 L CB -0.139 41.429 42.059 -0.818 0.000 1.027 115 L HN 0.037 nan 8.230 nan 0.000 0.474 116 V N 2.266 121.759 119.914 -0.702 0.000 2.455 116 V HA 0.083 4.203 4.120 0.000 0.000 0.273 116 V C 0.629 176.590 176.094 -0.221 0.000 1.045 116 V CA -0.541 61.454 62.300 -0.509 0.000 0.976 116 V CB 0.556 32.043 31.823 -0.560 0.000 0.993 116 V HN 0.151 nan 8.190 nan 0.000 0.475 117 K N 3.962 124.269 120.400 -0.154 0.000 2.447 117 K HA 0.140 4.460 4.320 0.000 0.000 0.281 117 K C 1.159 177.745 176.600 -0.022 0.000 1.031 117 K CA 0.937 57.177 56.287 -0.079 0.000 1.019 117 K CB 0.250 32.711 32.500 -0.064 0.000 0.918 117 K HN 1.108 nan 8.250 nan 0.000 0.476 118 G N 3.303 112.098 108.800 -0.007 0.000 2.341 118 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 118 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 118 G C 0.686 175.630 174.900 0.073 0.000 1.021 118 G CA 0.509 45.623 45.100 0.024 0.000 0.905 118 G HN 0.850 nan 8.290 nan 0.000 0.508 119 G N -0.769 108.096 108.800 0.108 0.000 2.683 119 G HA2 0.064 4.024 3.960 0.000 0.000 0.213 119 G HA3 0.064 4.024 3.960 0.000 0.000 0.213 119 G C 1.442 176.486 174.900 0.240 0.000 1.142 119 G CA 1.082 46.348 45.100 0.277 0.000 0.793 119 G HN 0.684 nan 8.290 nan 0.000 0.534 120 R N 0.558 121.139 120.500 0.134 0.000 2.091 120 R HA -0.098 4.242 4.340 0.000 0.000 0.238 120 R C 1.735 178.040 176.300 0.009 0.000 1.136 120 R CA 1.941 58.092 56.100 0.085 0.000 0.959 120 R CB -0.282 30.047 30.300 0.049 0.000 0.856 120 R HN 0.211 nan 8.270 nan 0.000 0.437 121 D N 0.090 120.490 120.400 0.000 0.000 2.219 121 D HA -0.089 4.551 4.640 0.000 0.000 0.205 121 D C 1.606 177.861 176.300 -0.075 0.000 0.970 121 D CA 0.829 54.803 54.000 -0.044 0.000 0.851 121 D CB 0.106 40.890 40.800 -0.026 0.000 0.943 121 D HN 0.266 nan 8.370 nan 0.000 0.488 122 L N -0.052 121.145 121.223 -0.044 0.000 2.395 122 L HA -0.003 4.337 4.340 0.000 0.000 0.218 122 L C 1.048 177.773 176.870 -0.242 0.000 1.130 122 L CA 0.762 55.539 54.840 -0.105 0.000 0.826 122 L CB 0.121 42.159 42.059 -0.034 0.000 0.941 122 L HN -0.014 nan 8.230 nan 0.000 0.451 123 Q N -1.045 118.616 119.800 -0.232 0.000 2.106 123 Q HA 0.100 4.440 4.340 0.000 0.000 0.273 123 Q C 1.497 177.284 176.000 -0.354 0.000 0.853 123 Q CA 0.347 55.947 55.803 -0.339 0.000 1.118 123 Q CB 0.743 29.261 28.738 -0.367 0.000 1.240 123 Q HN 0.410 nan 8.270 nan 0.000 0.445 124 T N -2.677 111.667 114.554 -0.351 0.000 2.833 124 T HA -0.155 4.195 4.350 0.000 0.000 0.269 124 T C 1.375 175.836 174.700 -0.398 0.000 1.054 124 T CA 1.218 63.101 62.100 -0.363 0.000 1.135 124 T CB -0.168 68.469 68.868 -0.385 0.000 0.869 124 T HN 0.317 nan 8.240 nan 0.000 0.466 125 H N 0.959 119.880 119.070 -0.249 0.000 2.495 125 H HA 0.420 4.976 4.556 0.000 0.000 0.287 125 H C 2.491 177.589 175.328 -0.383 0.000 1.033 125 H CA 0.998 56.893 56.048 -0.255 0.000 1.307 125 H CB -0.309 29.330 29.762 -0.205 0.000 1.401 125 H HN 0.617 nan 8.280 nan 0.000 0.555 126 A N 0.585 123.089 122.820 -0.526 0.000 1.997 126 A HA 0.059 4.379 4.320 0.000 0.000 0.212 126 A C 2.429 179.289 177.584 -1.207 0.000 1.178 126 A CA -0.014 51.434 52.037 -0.982 0.000 0.698 126 A CB -0.439 17.688 19.000 -1.455 0.000 0.842 126 A HN 0.180 nan 8.150 nan 0.000 0.458 127 L N 0.506 121.218 121.223 -0.853 0.000 2.030 127 L HA -0.291 4.049 4.340 0.000 0.000 0.222 127 L C 2.660 179.407 176.870 -0.204 0.000 1.082 127 L CA 2.466 57.064 54.840 -0.404 0.000 0.785 127 L CB -0.248 41.698 42.059 -0.188 0.000 0.895 127 L HN 0.652 nan 8.230 nan 0.000 0.439 128 E N -1.016 119.077 120.200 -0.178 0.000 2.358 128 E HA -0.193 4.157 4.350 0.000 0.000 0.195 128 E C 1.321 177.914 176.600 -0.010 0.000 1.010 128 E CA 1.043 57.407 56.400 -0.059 0.000 0.856 128 E CB -0.133 29.541 29.700 -0.042 0.000 0.795 128 E HN 0.555 nan 8.360 nan 0.000 0.504 129 D N 0.258 120.610 120.400 -0.080 0.000 2.123 129 D HA -0.130 4.510 4.640 0.000 0.000 0.200 129 D C 1.591 177.999 176.300 0.180 0.000 0.976 129 D CA 0.708 54.712 54.000 0.007 0.000 0.831 129 D CB -0.362 40.391 40.800 -0.080 0.000 0.974 129 D HN 0.318 nan 8.370 nan 0.000 0.469 130 W N 1.646 122.982 121.300 0.059 0.000 2.335 130 W HA -0.071 4.589 4.660 0.000 0.000 0.311 130 W C 2.413 179.019 176.519 0.145 0.000 1.213 130 W CA 0.286 57.691 57.345 0.100 0.000 1.274 130 W CB -1.259 28.258 29.460 0.096 0.000 1.148 130 W HN 0.023 nan 8.180 nan 0.000 0.498 131 L N -0.122 121.247 121.223 0.242 0.000 1.994 131 L HA -0.241 4.100 4.340 0.000 0.000 0.208 131 L C 2.532 179.597 176.870 0.326 0.000 1.071 131 L CA 2.155 57.020 54.840 0.042 0.000 0.745 131 L CB -1.227 40.806 42.059 -0.044 0.000 0.892 131 L HN -0.036 nan 8.230 nan 0.000 0.431 132 E N 0.763 121.124 120.200 0.268 0.000 2.070 132 E HA -0.243 4.107 4.350 0.000 0.000 0.197 132 E C 2.194 178.968 176.600 0.291 0.000 1.004 132 E CA 1.638 58.202 56.400 0.275 0.000 0.805 132 E CB -0.105 29.693 29.700 0.163 0.000 0.744 132 E HN 0.236 nan 8.360 nan 0.000 0.451 133 R N -0.345 120.308 120.500 0.256 0.000 2.127 133 R HA 0.142 4.482 4.340 0.000 0.000 0.217 133 R C 2.518 178.925 176.300 0.178 0.000 1.074 133 R CA 0.908 57.130 56.100 0.204 0.000 0.991 133 R CB -0.681 29.726 30.300 0.179 0.000 0.895 133 R HN 0.403 nan 8.270 nan 0.000 0.450 134 G N 0.194 109.126 108.800 0.221 0.000 2.422 134 G HA2 -0.264 3.697 3.960 0.000 0.000 0.218 134 G HA3 -0.264 3.697 3.960 0.000 0.000 0.218 134 G C 1.016 175.950 174.900 0.057 0.000 1.146 134 G CA 0.530 45.674 45.100 0.074 0.000 0.769 134 G HN 0.234 nan 8.290 nan 0.000 0.547 135 Y N 1.024 121.510 120.300 0.311 0.000 2.337 135 Y HA 0.216 4.766 4.550 0.000 0.000 0.293 135 Y C 3.018 179.042 175.900 0.207 0.000 1.123 135 Y CA 0.269 58.527 58.100 0.263 0.000 1.201 135 Y CB -0.339 38.328 38.460 0.346 0.000 1.011 135 Y HN 0.252 nan 8.280 nan 0.000 0.545 136 A N -0.139 122.887 122.820 0.343 0.000 1.933 136 A HA -0.093 4.227 4.320 0.000 0.000 0.218 136 A C 2.429 180.162 177.584 0.248 0.000 1.175 136 A CA 1.677 53.876 52.037 0.270 0.000 0.628 136 A CB -1.061 18.071 19.000 0.220 0.000 0.814 136 A HN 0.372 nan 8.150 nan 0.000 0.444 137 A N -0.080 122.850 122.820 0.184 0.000 1.855 137 A HA -0.007 4.313 4.320 0.000 0.000 0.215 137 A C 2.090 179.808 177.584 0.224 0.000 1.191 137 A CA 1.391 53.561 52.037 0.223 0.000 0.613 137 A CB -0.689 18.286 19.000 -0.041 0.000 0.829 137 A HN 0.450 nan 8.150 nan 0.000 0.442 138 L N -0.883 120.344 121.223 0.007 0.000 2.189 138 L HA -0.252 4.088 4.340 0.000 0.000 0.214 138 L C 2.780 179.646 176.870 -0.006 0.000 1.097 138 L CA 1.602 56.328 54.840 -0.190 0.000 0.764 138 L CB -0.341 41.319 42.059 -0.665 0.000 0.900 138 L HN 0.451 nan 8.230 nan 0.000 0.436 139 Q N -0.426 119.509 119.800 0.224 0.000 2.137 139 Q HA 0.002 4.342 4.340 0.000 0.000 0.198 139 Q C 0.963 177.126 176.000 0.272 0.000 0.960 139 Q CA 0.579 56.599 55.803 0.363 0.000 0.847 139 Q CB 0.077 29.036 28.738 0.369 0.000 0.915 139 Q HN 0.217 nan 8.270 nan 0.000 0.448 143 N N 0.606 119.393 118.700 0.146 0.000 2.205 143 N HA -0.255 4.485 4.740 0.000 0.000 0.186 143 N C 1.653 177.207 175.510 0.073 0.000 1.015 143 N CA 1.801 54.918 53.050 0.111 0.000 0.862 143 N CB -0.351 38.218 38.487 0.137 0.000 0.986 143 N HN 0.430 nan 8.380 nan 0.000 0.429 144 H N 0.508 119.563 119.070 -0.026 0.000 2.403 144 H HA 0.089 4.645 4.556 0.000 0.000 0.298 144 H C 1.850 177.026 175.328 -0.254 0.000 1.059 144 H CA 0.549 56.533 56.048 -0.106 0.000 1.363 144 H CB 0.182 29.864 29.762 -0.133 0.000 1.410 144 H HN 0.209 nan 8.280 nan 0.000 0.528 145 L N 0.835 121.853 121.223 -0.342 0.000 2.610 145 L HA -0.057 4.284 4.340 0.000 0.000 0.232 145 L C 2.312 179.034 176.870 -0.247 0.000 1.149 145 L CA 0.307 54.897 54.840 -0.416 0.000 0.872 145 L CB 0.026 41.868 42.059 -0.361 0.000 0.992 145 L HN 0.156 nan 8.230 nan 0.000 0.447 146 K N -0.068 120.227 120.400 -0.176 0.000 2.007 146 K HA -0.080 4.240 4.320 0.000 0.000 0.206 146 K C 1.655 178.173 176.600 -0.137 0.000 1.047 146 K CA 1.797 58.018 56.287 -0.109 0.000 0.937 146 K CB -0.013 32.455 32.500 -0.055 0.000 0.718 146 K HN 0.287 nan 8.250 nan 0.000 0.438 147 T N -0.996 113.450 114.554 -0.180 0.000 3.223 147 T HA 0.236 4.586 4.350 0.000 0.000 0.259 147 T C -0.096 174.467 174.700 -0.228 0.000 1.015 147 T CA -0.641 61.361 62.100 -0.164 0.000 0.908 147 T CB -0.129 68.668 68.868 -0.119 0.000 1.054 147 T HN -0.068 nan 8.240 nan 0.000 0.567 148 N N 0.676 119.181 118.700 -0.325 0.000 2.264 148 N HA 0.268 5.008 4.740 0.000 0.000 0.288 148 N C -0.774 174.538 175.510 -0.330 0.000 1.094 148 N CA -0.456 52.384 53.050 -0.351 0.000 0.817 148 N CB 2.522 40.638 38.487 -0.619 0.000 1.604 148 N HN -0.063 nan 8.380 nan 0.000 0.473 149 D N 0.131 120.387 120.400 -0.240 0.000 2.271 149 D HA 0.083 4.723 4.640 0.000 0.000 0.206 149 D C -0.384 175.586 176.300 -0.549 0.000 0.967 149 D CA 1.473 55.261 54.000 -0.354 0.000 0.867 149 D CB 0.335 40.940 40.800 -0.325 0.000 0.960 149 D HN 0.449 nan 8.370 nan 0.000 0.509 150 Y N -1.897 118.339 120.300 -0.108 0.000 2.581 150 Y HA 0.264 4.814 4.550 0.000 0.000 0.345 150 Y C 0.452 176.219 175.900 -0.222 0.000 1.036 150 Y CA -1.094 56.980 58.100 -0.044 0.000 1.042 150 Y CB 0.906 39.414 38.460 0.081 0.000 1.289 150 Y HN -0.321 nan 8.280 nan 0.000 0.471 151 F N 0.737 120.713 119.950 0.043 0.000 2.186 151 F HA 0.153 4.680 4.527 0.000 0.000 0.299 151 F C 1.128 176.893 175.800 -0.057 0.000 1.090 151 F CA 1.254 59.065 58.000 -0.315 0.000 1.307 151 F CB 0.055 38.555 39.000 -0.833 0.000 1.019 151 F HN 0.429 nan 8.300 nan 0.000 0.489 152 A N -1.389 121.579 122.820 0.247 0.000 2.449 152 A HA 0.705 5.025 4.320 0.000 0.000 0.302 152 A C 0.660 178.353 177.584 0.181 0.000 1.048 152 A CA -0.299 51.895 52.037 0.262 0.000 0.708 152 A CB 1.136 20.311 19.000 0.292 0.000 1.274 152 A HN 0.757 nan 8.150 nan 0.000 0.410 153 A N 0.572 123.485 122.820 0.156 0.000 2.899 153 A HA 0.223 4.543 4.320 0.000 0.000 0.257 153 A C 2.140 179.766 177.584 0.070 0.000 1.335 153 A CA 1.896 53.992 52.037 0.098 0.000 0.924 153 A CB -1.878 17.165 19.000 0.072 0.000 1.105 153 A HN 3.131 nan 8.150 nan 0.000 0.765 154 G N -1.992 106.869 108.800 0.102 0.000 2.203 154 G HA2 -0.038 3.922 3.960 0.000 0.000 0.263 154 G HA3 -0.038 3.922 3.960 0.000 0.000 0.263 154 G C -0.032 174.916 174.900 0.081 0.000 1.012 154 G CA 1.779 46.949 45.100 0.116 0.000 0.749 154 G HN 2.494 nan 8.290 nan 0.000 0.512 155 Q N -2.193 117.560 119.800 -0.078 0.000 2.590 155 Q HA 0.724 5.064 4.340 0.000 0.000 0.295 155 Q C -0.576 174.978 176.000 -0.743 0.000 0.973 155 Q CA -1.391 54.130 55.803 -0.471 0.000 0.768 155 Q CB 1.134 29.726 28.738 -0.242 0.000 1.479 155 Q HN 0.609 nan 8.270 nan 0.000 0.419 156 L N 2.327 122.927 121.223 -1.039 0.000 2.534 156 L HA 0.382 4.722 4.340 0.000 0.000 0.271 156 L C -0.499 176.249 176.870 -0.204 0.000 1.178 156 L CA 1.291 55.795 54.840 -0.560 0.000 0.907 156 L CB 0.697 42.518 42.059 -0.397 0.000 1.164 156 L HN 0.903 nan 8.230 nan 0.000 0.482 157 T N 1.286 115.814 114.554 -0.042 0.000 2.804 157 T HA 0.401 4.751 4.350 0.000 0.000 0.290 157 T C 1.281 176.005 174.700 0.039 0.000 1.099 157 T CA -0.174 61.926 62.100 0.000 0.000 1.011 157 T CB 0.529 69.426 68.868 0.048 0.000 1.291 157 T HN 0.549 nan 8.240 nan 0.000 0.523 158 I N -0.433 120.154 120.570 0.028 0.000 2.567 158 I HA 0.155 4.325 4.170 0.000 0.000 0.257 158 I C 2.623 178.790 176.117 0.083 0.000 1.184 158 I CA 1.114 62.432 61.300 0.030 0.000 1.451 158 I CB -0.952 37.054 38.000 0.010 0.000 1.089 158 I HN 0.673 nan 8.210 nan 0.000 0.441 159 A N 1.806 124.706 122.820 0.133 0.000 1.908 159 A HA -0.224 4.096 4.320 0.000 0.000 0.218 159 A C 2.042 179.740 177.584 0.190 0.000 1.181 159 A CA 2.196 54.331 52.037 0.163 0.000 0.627 159 A CB -0.708 18.428 19.000 0.227 0.000 0.818 159 A HN 0.534 nan 8.150 nan 0.000 0.445 160 D N -0.070 120.521 120.400 0.318 0.000 2.097 160 D HA -0.106 4.534 4.640 0.000 0.000 0.197 160 D C 1.948 178.516 176.300 0.447 0.000 0.984 160 D CA 1.428 55.788 54.000 0.600 0.000 0.826 160 D CB -0.282 40.897 40.800 0.631 0.000 0.973 160 D HN 0.533 nan 8.370 nan 0.000 0.460 161 I N 1.700 122.386 120.570 0.195 0.000 2.226 161 I HA -0.254 3.916 4.170 0.000 0.000 0.245 161 I C 2.691 178.856 176.117 0.081 0.000 1.100 161 I CA 1.028 62.366 61.300 0.063 0.000 1.374 161 I CB -0.272 37.691 38.000 -0.062 0.000 1.057 161 I HN -0.091 nan 8.210 nan 0.000 0.413 162 A N 0.993 123.858 122.820 0.076 0.000 1.877 162 A HA -0.157 4.163 4.320 0.000 0.000 0.216 162 A C 2.300 179.934 177.584 0.084 0.000 1.186 162 A CA 1.495 53.556 52.037 0.041 0.000 0.620 162 A CB -0.909 18.108 19.000 0.029 0.000 0.822 162 A HN 0.385 nan 8.150 nan 0.000 0.443 163 L N -2.334 118.978 121.223 0.147 0.000 2.141 163 L HA -0.171 4.169 4.340 0.000 0.000 0.209 163 L C 2.533 179.627 176.870 0.373 0.000 1.094 163 L CA 1.472 56.407 54.840 0.158 0.000 0.763 163 L CB -0.560 41.431 42.059 -0.113 0.000 0.908 163 L HN 0.580 nan 8.230 nan 0.000 0.437 164 Y N 0.926 121.452 120.300 0.377 0.000 2.224 164 Y HA -0.206 4.344 4.550 0.000 0.000 0.289 164 Y C 2.329 178.336 175.900 0.179 0.000 1.146 164 Y CA 1.323 59.570 58.100 0.245 0.000 1.182 164 Y CB -0.525 37.926 38.460 -0.015 0.000 0.983 164 Y HN 0.111 nan 8.280 nan 0.000 0.524 165 G N -0.448 108.423 108.800 0.118 0.000 2.599 165 G HA2 -0.356 3.604 3.960 0.000 0.000 0.219 165 G HA3 -0.356 3.604 3.960 0.000 0.000 0.219 165 G C 1.212 176.014 174.900 -0.163 0.000 1.193 165 G CA 1.788 46.864 45.100 -0.039 0.000 0.778 165 G HN 0.492 nan 8.290 nan 0.000 0.589 166 Y N 0.563 120.865 120.300 0.004 0.000 2.347 166 Y HA 0.109 4.659 4.550 0.000 0.000 0.294 166 Y C 3.304 179.087 175.900 -0.195 0.000 1.117 166 Y CA 1.052 59.058 58.100 -0.156 0.000 1.184 166 Y CB -0.819 37.537 38.460 -0.173 0.000 1.047 166 Y HN 0.114 nan 8.280 nan 0.000 0.546 167 T N 0.044 114.603 114.554 0.007 0.000 2.760 167 T HA -0.255 4.095 4.350 0.000 0.000 0.269 167 T C 1.665 176.291 174.700 -0.123 0.000 1.047 167 T CA 2.008 64.084 62.100 -0.040 0.000 1.139 167 T CB -0.497 68.461 68.868 0.151 0.000 0.855 167 T HN 0.616 nan 8.240 nan 0.000 0.471 168 H N 0.796 119.638 119.070 -0.380 0.000 2.535 168 H HA 0.145 4.701 4.556 0.000 0.000 0.273 168 H C 1.793 177.000 175.328 -0.200 0.000 0.983 168 H CA 1.240 57.023 56.048 -0.442 0.000 1.238 168 H CB -0.413 28.767 29.762 -0.970 0.000 1.412 168 H HN 0.426 nan 8.280 nan 0.000 0.562 169 V N -2.302 117.190 119.914 -0.703 0.000 3.621 169 V HA 0.491 4.612 4.120 0.000 0.000 0.285 169 V C 2.503 178.517 176.094 -0.133 0.000 1.346 169 V CA 0.273 62.289 62.300 -0.473 0.000 1.104 169 V CB -0.098 31.412 31.823 -0.523 0.000 0.913 169 V HN 0.416 nan 8.190 nan 0.000 0.432 170 A N 2.762 125.503 122.820 -0.131 0.000 1.865 170 A HA -0.282 4.038 4.320 0.000 0.000 0.217 170 A C 1.900 179.568 177.584 0.140 0.000 1.191 170 A CA 2.345 54.338 52.037 -0.074 0.000 0.623 170 A CB -1.067 17.737 19.000 -0.326 0.000 0.826 170 A HN 0.786 nan 8.150 nan 0.000 0.444 171 D N -0.636 119.831 120.400 0.111 0.000 2.315 171 D HA -0.203 4.437 4.640 0.000 0.000 0.211 171 D C 1.589 177.969 176.300 0.133 0.000 0.977 171 D CA 1.629 55.724 54.000 0.158 0.000 0.894 171 D CB -0.493 40.388 40.800 0.135 0.000 0.910 171 D HN 0.635 nan 8.370 nan 0.000 0.490 172 Q N -0.945 118.919 119.800 0.107 0.000 2.425 172 Q HA 0.145 4.485 4.340 0.000 0.000 0.204 172 Q C 0.711 176.788 176.000 0.128 0.000 0.933 172 Q CA 0.686 56.549 55.803 0.100 0.000 0.939 172 Q CB 0.526 29.312 28.738 0.080 0.000 1.044 172 Q HN 0.666 nan 8.270 nan 0.000 0.513 173 C N -1.965 117.446 119.300 0.185 0.000 2.913 173 C HA 0.475 4.935 4.460 0.000 0.000 0.246 173 C C -0.444 174.659 174.990 0.188 0.000 1.857 173 C CA -0.745 58.392 59.018 0.198 0.000 1.690 173 C CB -0.251 27.637 27.740 0.248 0.000 3.235 173 C HN 0.327 nan 8.230 nan 0.000 0.475 174 D N -0.943 119.533 120.400 0.127 0.000 2.926 174 D HA -0.119 4.522 4.640 0.000 0.000 0.199 174 D C -0.426 175.816 176.300 -0.097 0.000 0.996 174 D CA 1.035 55.038 54.000 0.006 0.000 1.001 174 D CB -1.736 39.020 40.800 -0.073 0.000 1.060 174 D HN 0.614 nan 8.370 nan 0.000 0.444 175 F N 0.870 120.852 119.950 0.054 0.000 2.397 175 F HA 0.464 4.991 4.527 0.000 0.000 0.331 175 F C 0.775 176.688 175.800 0.187 0.000 1.090 175 F CA -0.747 57.278 58.000 0.042 0.000 1.065 175 F CB 1.199 40.099 39.000 -0.167 0.000 1.184 175 F HN -0.298 nan 8.300 nan 0.000 0.499 176 D N 2.490 123.211 120.400 0.536 0.000 2.425 176 D HA 0.300 4.940 4.640 0.000 0.000 0.240 176 D C -0.300 176.317 176.300 0.528 0.000 1.080 176 D CA -0.305 53.942 54.000 0.410 0.000 0.836 176 D CB 1.322 42.306 40.800 0.307 0.000 1.125 176 D HN 0.360 nan 8.370 nan 0.000 0.525 177 L N 2.894 124.364 121.223 0.412 0.000 2.628 177 L HA 0.094 4.434 4.340 0.000 0.000 0.229 177 L C 2.153 179.266 176.870 0.405 0.000 1.137 177 L CA 0.298 55.440 54.840 0.504 0.000 0.909 177 L CB -0.162 42.087 42.059 0.316 0.000 1.137 177 L HN 0.505 nan 8.230 nan 0.000 0.470 178 S N -2.422 113.429 115.700 0.252 0.000 2.419 178 S HA -0.207 4.263 4.470 0.000 0.000 0.233 178 S C 1.941 176.566 174.600 0.041 0.000 1.016 178 S CA 1.478 59.757 58.200 0.131 0.000 0.974 178 S CB -0.678 62.576 63.200 0.090 0.000 0.786 178 S HN 0.477 nan 8.310 nan 0.000 0.492 179 T N -0.383 114.133 114.554 -0.065 0.000 3.129 179 T HA 0.267 4.617 4.350 0.000 0.000 0.251 179 T C -0.341 173.985 174.700 -0.624 0.000 1.117 179 T CA -0.312 61.560 62.100 -0.381 0.000 1.034 179 T CB -0.617 67.937 68.868 -0.523 0.000 0.968 179 T HN 0.349 nan 8.240 nan 0.000 0.526 180 F N 1.632 121.648 119.950 0.109 0.000 2.622 180 F HA 0.416 4.943 4.527 0.000 0.000 0.338 180 F C -1.873 173.983 175.800 0.095 0.000 1.334 180 F CA -2.505 55.561 58.000 0.110 0.000 1.179 180 F CB 1.675 40.762 39.000 0.146 0.000 1.471 180 F HN -0.046 nan 8.300 nan 0.000 0.576 181 P HA -0.184 nan 4.420 nan 0.000 0.216 181 P C 1.610 178.983 177.300 0.122 0.000 1.153 181 P CA 1.598 64.769 63.100 0.119 0.000 0.848 181 P CB 0.351 32.086 31.700 0.058 0.000 0.787 182 A N -0.012 122.875 122.820 0.113 0.000 1.933 182 A HA -0.111 4.209 4.320 0.000 0.000 0.218 182 A C 2.483 180.148 177.584 0.134 0.000 1.175 182 A CA 1.731 53.814 52.037 0.077 0.000 0.628 182 A CB -1.680 17.339 19.000 0.031 0.000 0.814 182 A HN 0.054 nan 8.150 nan 0.000 0.444 183 V N 0.592 120.628 119.914 0.205 0.000 2.343 183 V HA -0.292 3.828 4.120 0.000 0.000 0.247 183 V C 2.143 178.441 176.094 0.340 0.000 1.051 183 V CA 2.387 64.852 62.300 0.274 0.000 1.036 183 V CB -1.078 30.883 31.823 0.231 0.000 0.654 183 V HN 0.664 nan 8.190 nan 0.000 0.451 184 N N 0.094 118.944 118.700 0.250 0.000 2.270 184 N HA -0.050 4.690 4.740 0.000 0.000 0.181 184 N C 1.838 177.433 175.510 0.141 0.000 1.016 184 N CA 1.083 54.251 53.050 0.197 0.000 0.870 184 N CB -0.286 38.298 38.487 0.162 0.000 0.979 184 N HN 0.475 nan 8.380 nan 0.000 0.431 185 A N 0.197 123.091 122.820 0.124 0.000 1.930 185 A HA -0.154 4.166 4.320 0.000 0.000 0.217 185 A C 1.918 179.531 177.584 0.049 0.000 1.175 185 A CA 0.928 52.999 52.037 0.057 0.000 0.627 185 A CB -1.000 18.017 19.000 0.029 0.000 0.815 185 A HN 0.607 nan 8.150 nan 0.000 0.443 186 W N 0.922 122.182 121.300 -0.067 0.000 2.335 186 W HA -0.200 4.461 4.660 0.000 0.000 0.311 186 W C 1.661 178.195 176.519 0.024 0.000 1.213 186 W CA 2.046 59.342 57.345 -0.083 0.000 1.274 186 W CB -0.429 28.985 29.460 -0.076 0.000 1.148 186 W HN 0.254 nan 8.180 nan 0.000 0.498 187 L N 0.518 121.701 121.223 -0.066 0.000 2.012 187 L HA -0.240 4.100 4.340 0.000 0.000 0.210 187 L C 2.758 179.514 176.870 -0.191 0.000 1.073 187 L CA 1.895 56.641 54.840 -0.157 0.000 0.748 187 L CB -0.989 41.131 42.059 0.101 0.000 0.891 187 L HN -0.054 nan 8.230 nan 0.000 0.431 188 R N -0.572 119.848 120.500 -0.134 0.000 2.092 188 R HA -0.138 4.202 4.340 0.000 0.000 0.231 188 R C 2.455 178.604 176.300 -0.252 0.000 1.119 188 R CA 1.073 57.070 56.100 -0.171 0.000 0.970 188 R CB -0.278 29.967 30.300 -0.092 0.000 0.864 188 R HN 0.279 nan 8.270 nan 0.000 0.440 189 R N 0.584 120.930 120.500 -0.257 0.000 2.081 189 R HA -0.116 4.224 4.340 0.000 0.000 0.235 189 R C 2.094 178.217 176.300 -0.295 0.000 1.131 189 R CA 1.328 57.279 56.100 -0.249 0.000 0.960 189 R CB -0.132 30.000 30.300 -0.280 0.000 0.856 189 R HN 0.043 nan 8.270 nan 0.000 0.436 190 V N 1.372 121.005 119.914 -0.470 0.000 2.295 190 V HA -0.246 3.874 4.120 0.000 0.000 0.246 190 V C 1.800 177.464 176.094 -0.716 0.000 1.049 190 V CA 2.146 64.120 62.300 -0.543 0.000 1.024 190 V CB -0.509 30.828 31.823 -0.810 0.000 0.648 190 V HN 0.436 nan 8.190 nan 0.000 0.447 191 E N 0.142 119.756 120.200 -0.977 0.000 2.331 191 E HA -0.214 4.136 4.350 0.000 0.000 0.199 191 E C 1.887 178.020 176.600 -0.779 0.000 1.008 191 E CA 0.955 56.474 56.400 -1.468 0.000 0.843 191 E CB -0.113 28.950 29.700 -1.062 0.000 0.761 191 E HN 0.671 nan 8.360 nan 0.000 0.507 192 Q N 0.103 119.650 119.800 -0.422 0.000 2.282 192 Q HA 0.092 4.432 4.340 0.000 0.000 0.206 192 Q C 0.191 176.103 176.000 -0.145 0.000 0.878 192 Q CA 0.229 55.895 55.803 -0.229 0.000 0.944 192 Q CB 0.615 29.260 28.738 -0.155 0.000 1.100 192 Q HN 0.080 nan 8.270 nan 0.000 0.509 193 T N 4.275 118.738 114.554 -0.151 0.000 2.928 193 T HA 0.161 4.511 4.350 0.000 0.000 0.305 193 T C -2.346 172.329 174.700 -0.041 0.000 1.035 193 T CA -0.744 61.311 62.100 -0.075 0.000 1.145 193 T CB 0.518 69.345 68.868 -0.068 0.000 0.963 193 T HN 0.024 nan 8.240 nan 0.000 0.545 194 P HA 0.283 nan 4.420 nan 0.000 0.268 194 P C 0.967 178.241 177.300 -0.043 0.000 1.204 194 P CA 0.469 63.548 63.100 -0.036 0.000 0.768 194 P CB 0.411 32.087 31.700 -0.040 0.000 0.842 195 G N 1.996 110.766 108.800 -0.049 0.000 2.157 195 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 195 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 195 G C 0.044 174.858 174.900 -0.144 0.000 0.979 195 G CA -0.450 44.587 45.100 -0.104 0.000 0.650 195 G HN 0.541 nan 8.290 nan 0.000 0.529 196 F N 2.032 121.850 119.950 -0.220 0.000 2.563 196 F HA 0.557 5.084 4.527 0.000 0.000 0.363 196 F C 0.808 176.442 175.800 -0.277 0.000 1.123 196 F CA 0.060 57.907 58.000 -0.254 0.000 1.307 196 F CB 0.375 39.232 39.000 -0.239 0.000 1.115 196 F HN 0.388 nan 8.300 nan 0.000 0.592 197 I N 2.544 122.453 120.570 -1.102 0.000 2.785 197 I HA 0.601 4.771 4.170 0.000 0.000 0.302 197 I C -0.234 175.374 176.117 -0.848 0.000 1.069 197 I CA -0.736 60.052 61.300 -0.853 0.000 1.045 197 I CB 1.978 39.437 38.000 -0.901 0.000 1.236 197 I HN 0.669 nan 8.210 nan 0.000 0.429 201 W N 3.730 125.013 121.300 -0.028 0.000 2.257 201 W HA 0.391 5.051 4.660 0.000 0.000 0.337 201 W C 0.231 176.755 176.519 0.008 0.000 1.321 201 W CA 1.092 58.432 57.345 -0.008 0.000 1.267 201 W CB 0.817 30.268 29.460 -0.014 0.000 1.187 201 W HN -0.004 nan 8.180 nan 0.000 0.565 202 T N 5.210 119.330 114.554 -0.724 0.000 2.859 202 T HA 0.617 4.967 4.350 0.000 0.000 0.281 202 T C -2.269 171.750 174.700 -1.135 0.000 1.005 202 T CA -1.846 59.870 62.100 -0.640 0.000 1.025 202 T CB 1.530 70.148 68.868 -0.418 0.000 0.977 202 T HN 0.247 nan 8.240 nan 0.000 0.458 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 62.869 63.100 -0.385 0.000 0.800 203 P CB 0.000 31.646 31.700 -0.090 0.000 0.726