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 3mka_1_M DATA FIRST_RESID 2 DATA SEQUENCE SFPYFISPEQ AMRERSELAR KGIARAKSVV ALAYAGGVLF VAENPSRSLQ DATA SEQUENCE KISELYDRVG FAAAGKFNEF DNLRRGGIQF ADTRGYAYDR RDVTGRQLAN DATA SEQUENCE VYAQTLGTIF TEQAKPYEVE LCVAEVAHYG ETKRPELYRI TYDGSIADEP DATA SEQUENCE HFVVMGGTTE PIANALKESY AENASLTDAL RIAVAALRAG SXXXXXXXXX DATA SEQUENCE XLGVASLEVA VLDANRPRRA FRRITGSALQ ALLV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.569 174.600 -0.052 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.231 63.200 0.052 0.000 0.593 3 F N 4.014 123.953 119.950 -0.019 0.000 2.450 3 F HA 0.622 5.148 4.527 -0.000 0.000 0.339 3 F C -1.406 174.339 175.800 -0.092 0.000 1.146 3 F CA -0.793 57.189 58.000 -0.030 0.000 1.267 3 F CB 0.217 39.221 39.000 0.006 0.000 1.178 3 F HN 0.447 nan 8.300 nan 0.000 0.585 4 P HA 0.295 nan 4.420 nan 0.000 0.285 4 P C -1.747 175.402 177.300 -0.253 0.000 1.269 4 P CA -0.306 62.638 63.100 -0.260 0.000 0.844 4 P CB 1.400 32.922 31.700 -0.297 0.000 1.094 5 Y N -1.027 119.103 120.300 -0.283 0.000 2.659 5 Y HA 0.808 5.358 4.550 -0.000 0.000 0.333 5 Y C -0.957 174.630 175.900 -0.523 0.000 1.064 5 Y CA -1.717 56.261 58.100 -0.205 0.000 1.141 5 Y CB 0.934 39.337 38.460 -0.096 0.000 1.316 5 Y HN 0.145 nan 8.280 nan 0.000 0.509 6 F N 0.455 120.577 119.950 0.287 0.000 2.619 6 F HA 0.655 5.182 4.527 -0.000 0.000 0.308 6 F C -0.800 175.094 175.800 0.157 0.000 1.097 6 F CA -1.075 57.034 58.000 0.182 0.000 0.953 6 F CB 2.060 41.111 39.000 0.085 0.000 1.287 6 F HN 0.355 nan 8.300 nan 0.000 0.446 7 I N 0.917 121.676 120.570 0.314 0.000 2.693 7 I HA 0.330 4.499 4.170 -0.000 0.000 0.303 7 I C -0.069 176.138 176.117 0.151 0.000 1.025 7 I CA -1.100 60.308 61.300 0.181 0.000 1.086 7 I CB 2.131 40.204 38.000 0.121 0.000 1.268 7 I HN 0.547 nan 8.210 nan 0.000 0.440 8 S N 4.989 120.749 115.700 0.100 0.000 2.525 8 S HA 0.129 4.599 4.470 -0.000 0.000 0.285 8 S C -1.679 172.965 174.600 0.074 0.000 1.283 8 S CA -0.700 57.546 58.200 0.077 0.000 1.072 8 S CB 0.682 63.914 63.200 0.054 0.000 0.867 8 S HN 0.358 nan 8.310 nan 0.000 0.492 9 P HA -0.023 nan 4.420 nan 0.000 0.216 9 P C 1.137 178.476 177.300 0.065 0.000 1.153 9 P CA 1.055 64.198 63.100 0.070 0.000 0.844 9 P CB 0.111 31.849 31.700 0.064 0.000 0.787 10 E N -0.548 119.686 120.200 0.057 0.000 2.077 10 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 10 E C 2.157 178.791 176.600 0.057 0.000 0.989 10 E CA 0.845 57.279 56.400 0.057 0.000 0.800 10 E CB -0.315 29.412 29.700 0.045 0.000 0.746 10 E HN 0.247 nan 8.360 nan 0.000 0.452 11 Q N 0.188 120.017 119.800 0.048 0.000 2.084 11 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 11 Q C 2.200 178.225 176.000 0.042 0.000 0.978 11 Q CA 1.407 57.235 55.803 0.042 0.000 0.844 11 Q CB -0.442 28.316 28.738 0.034 0.000 0.898 11 Q HN 0.264 nan 8.270 nan 0.000 0.426 12 A N 0.430 123.275 122.820 0.040 0.000 1.902 12 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 12 A C 2.144 179.747 177.584 0.032 0.000 1.181 12 A CA 1.727 53.779 52.037 0.025 0.000 0.623 12 A CB -0.416 18.596 19.000 0.019 0.000 0.818 12 A HN 0.280 nan 8.150 nan 0.000 0.443 13 M N -0.596 119.047 119.600 0.071 0.000 2.117 13 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 13 M C 2.112 178.511 176.300 0.165 0.000 1.065 13 M CA 1.799 57.184 55.300 0.141 0.000 1.114 13 M CB -0.448 32.256 32.600 0.172 0.000 1.361 13 M HN 0.476 nan 8.290 nan 0.000 0.408 14 R N -0.302 120.266 120.500 0.114 0.000 2.073 14 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 14 R C 1.931 178.284 176.300 0.088 0.000 1.134 14 R CA 1.992 58.155 56.100 0.104 0.000 0.952 14 R CB -0.195 30.148 30.300 0.072 0.000 0.850 14 R HN 0.489 nan 8.270 nan 0.000 0.433 15 E N -0.383 119.852 120.200 0.059 0.000 2.072 15 E HA -0.175 4.174 4.350 -0.000 0.000 0.191 15 E C 2.234 178.853 176.600 0.031 0.000 0.985 15 E CA 1.193 57.614 56.400 0.035 0.000 0.801 15 E CB 0.034 29.745 29.700 0.017 0.000 0.750 15 E HN 0.340 nan 8.360 nan 0.000 0.452 16 R N 0.355 120.874 120.500 0.032 0.000 2.057 16 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 16 R C 2.642 179.020 176.300 0.131 0.000 1.136 16 R CA 1.230 57.328 56.100 -0.003 0.000 0.952 16 R CB -0.521 29.688 30.300 -0.152 0.000 0.848 16 R HN 0.021 nan 8.270 nan 0.000 0.430 17 S N 0.680 116.562 115.700 0.304 0.000 2.402 17 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 17 S C 1.758 176.435 174.600 0.128 0.000 1.030 17 S CA 1.332 59.796 58.200 0.439 0.000 1.003 17 S CB -0.069 63.399 63.200 0.448 0.000 0.813 17 S HN 0.212 nan 8.310 nan 0.000 0.477 18 E N 0.995 121.242 120.200 0.079 0.000 2.107 18 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 18 E C 2.079 178.659 176.600 -0.032 0.000 0.982 18 E CA 0.548 56.960 56.400 0.020 0.000 0.809 18 E CB -0.726 28.993 29.700 0.032 0.000 0.756 18 E HN 0.552 nan 8.360 nan 0.000 0.459 19 L N 0.402 121.608 121.223 -0.028 0.000 2.081 19 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 19 L C 2.103 178.918 176.870 -0.092 0.000 1.080 19 L CA 1.687 56.501 54.840 -0.043 0.000 0.754 19 L CB -0.135 41.907 42.059 -0.028 0.000 0.893 19 L HN 0.081 nan 8.230 nan 0.000 0.433 20 A N -0.655 122.052 122.820 -0.189 0.000 1.861 20 A HA -0.148 4.171 4.320 -0.000 0.000 0.212 20 A C 2.374 179.735 177.584 -0.372 0.000 1.199 20 A CA 1.034 52.843 52.037 -0.380 0.000 0.613 20 A CB -0.566 17.898 19.000 -0.893 0.000 0.846 20 A HN 0.388 nan 8.150 nan 0.000 0.446 21 R N 0.282 120.574 120.500 -0.347 0.000 2.112 21 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 21 R C 2.139 178.399 176.300 -0.067 0.000 1.137 21 R CA 2.221 58.240 56.100 -0.135 0.000 0.944 21 R CB -0.297 29.993 30.300 -0.016 0.000 0.857 21 R HN 0.560 nan 8.270 nan 0.000 0.435 22 K N -1.026 119.340 120.400 -0.056 0.000 1.991 22 K HA -0.117 4.202 4.320 -0.000 0.000 0.212 22 K C 2.163 178.748 176.600 -0.025 0.000 1.049 22 K CA 1.504 57.775 56.287 -0.027 0.000 0.932 22 K CB -0.539 31.948 32.500 -0.022 0.000 0.717 22 K HN 0.363 nan 8.250 nan 0.000 0.441 23 G N 1.918 110.695 108.800 -0.039 0.000 2.513 23 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 23 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 23 G C 1.541 176.440 174.900 -0.001 0.000 1.160 23 G CA 1.276 46.364 45.100 -0.020 0.000 0.767 23 G HN 0.201 nan 8.290 nan 0.000 0.571 24 I N 1.395 121.959 120.570 -0.009 0.000 2.361 24 I HA -0.158 4.011 4.170 -0.000 0.000 0.251 24 I C 3.258 179.391 176.117 0.026 0.000 1.133 24 I CA 0.877 62.191 61.300 0.024 0.000 1.413 24 I CB -0.324 37.696 38.000 0.034 0.000 1.073 24 I HN 0.247 nan 8.210 nan 0.000 0.424 25 A N 0.933 123.762 122.820 0.015 0.000 1.902 25 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 25 A C 2.438 180.033 177.584 0.018 0.000 1.181 25 A CA 1.508 53.556 52.037 0.017 0.000 0.623 25 A CB -0.616 18.392 19.000 0.012 0.000 0.818 25 A HN 0.346 nan 8.150 nan 0.000 0.443 26 R N -0.467 120.043 120.500 0.016 0.000 2.316 26 R HA 0.154 4.494 4.340 -0.000 0.000 0.202 26 R C 0.782 177.099 176.300 0.028 0.000 1.029 26 R CA 0.516 56.627 56.100 0.018 0.000 1.018 26 R CB -0.302 30.006 30.300 0.013 0.000 0.888 26 R HN 0.517 nan 8.270 nan 0.000 0.471 27 A N 1.099 123.942 122.820 0.039 0.000 2.271 27 A HA 0.290 4.610 4.320 -0.000 0.000 0.288 27 A C -0.338 177.275 177.584 0.049 0.000 1.094 27 A CA -0.626 51.445 52.037 0.057 0.000 0.828 27 A CB 0.503 19.551 19.000 0.081 0.000 1.091 27 A HN 0.068 nan 8.150 nan 0.000 0.493 28 K N 0.536 120.971 120.400 0.059 0.000 2.286 28 K HA 0.264 4.584 4.320 -0.000 0.000 0.256 28 K C 0.123 176.744 176.600 0.035 0.000 0.999 28 K CA 0.262 56.577 56.287 0.046 0.000 0.908 28 K CB 0.294 32.829 32.500 0.058 0.000 0.981 28 K HN 0.596 nan 8.250 nan 0.000 0.500 29 S N -0.249 115.466 115.700 0.025 0.000 2.621 29 S HA 0.642 5.112 4.470 -0.000 0.000 0.302 29 S C -0.773 173.835 174.600 0.013 0.000 1.093 29 S CA -0.862 57.347 58.200 0.015 0.000 1.017 29 S CB 1.639 64.847 63.200 0.014 0.000 1.077 29 S HN 0.289 nan 8.310 nan 0.000 0.517 30 V N 1.561 121.480 119.914 0.008 0.000 2.888 30 V HA 0.750 4.870 4.120 -0.000 0.000 0.309 30 V C -0.702 175.416 176.094 0.041 0.000 1.114 30 V CA -0.941 61.373 62.300 0.023 0.000 0.940 30 V CB 1.454 33.273 31.823 -0.006 0.000 1.021 30 V HN 0.761 nan 8.190 nan 0.000 0.426 31 V N 0.004 119.956 119.914 0.063 0.000 2.823 31 V HA 1.074 5.194 4.120 -0.000 0.000 0.312 31 V C -0.190 175.940 176.094 0.060 0.000 1.072 31 V CA -0.841 61.491 62.300 0.054 0.000 0.937 31 V CB 1.736 33.565 31.823 0.011 0.000 1.013 31 V HN 1.550 nan 8.190 nan 0.000 0.430 32 A N 4.541 127.374 122.820 0.020 0.000 2.381 32 A HA 0.948 5.268 4.320 -0.000 0.000 0.299 32 A C -1.161 176.374 177.584 -0.082 0.000 1.049 32 A CA -0.580 51.374 52.037 -0.138 0.000 0.715 32 A CB 1.372 20.277 19.000 -0.158 0.000 1.222 32 A HN 1.837 nan 8.150 nan 0.000 0.428 33 L N -0.007 121.160 121.223 -0.094 0.000 2.445 33 L HA 0.956 5.296 4.340 -0.000 0.000 0.262 33 L C 0.128 177.065 176.870 0.112 0.000 0.974 33 L CA -1.017 53.844 54.840 0.035 0.000 0.822 33 L CB 0.985 43.118 42.059 0.124 0.000 1.339 33 L HN 0.883 nan 8.230 nan 0.000 0.409 34 A N 1.616 124.539 122.820 0.170 0.000 2.407 34 A HA 0.673 4.993 4.320 -0.000 0.000 0.248 34 A C -0.693 177.133 177.584 0.403 0.000 1.082 34 A CA 0.296 52.467 52.037 0.224 0.000 0.785 34 A CB -0.028 19.063 19.000 0.152 0.000 1.020 34 A HN 1.234 nan 8.150 nan 0.000 0.489 35 Y N -2.571 117.785 120.300 0.094 0.000 2.744 35 Y HA 0.594 5.144 4.550 -0.000 0.000 0.330 35 Y C 0.849 176.766 175.900 0.028 0.000 1.263 35 Y CA -0.388 57.749 58.100 0.062 0.000 1.065 35 Y CB 0.748 39.232 38.460 0.039 0.000 1.306 35 Y HN 0.727 nan 8.280 nan 0.000 0.459 36 A N 1.010 123.778 122.820 -0.087 0.000 1.940 36 A HA 0.004 4.323 4.320 -0.000 0.000 0.219 36 A C 1.968 179.263 177.584 -0.482 0.000 1.176 36 A CA 2.148 54.073 52.037 -0.186 0.000 0.631 36 A CB -1.696 17.291 19.000 -0.021 0.000 0.814 36 A HN 1.306 nan 8.150 nan 0.000 0.446 37 G N -2.045 106.109 108.800 -1.076 0.000 2.471 37 G HA2 0.320 4.280 3.960 -0.000 0.000 0.219 37 G HA3 0.320 4.280 3.960 -0.000 0.000 0.219 37 G C 1.089 175.377 174.900 -1.019 0.000 1.125 37 G CA 1.187 45.659 45.100 -1.047 0.000 0.775 37 G HN 1.620 nan 8.290 nan 0.000 0.548 38 G N -1.639 106.385 108.800 -1.293 0.000 2.145 38 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.203 38 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.203 38 G C -0.820 173.953 174.900 -0.212 0.000 1.096 38 G CA -0.086 44.718 45.100 -0.494 0.000 1.282 38 G HN 0.722 nan 8.290 nan 0.000 0.474 39 V N 1.336 121.282 119.914 0.054 0.000 2.540 39 V HA 0.751 4.871 4.120 -0.000 0.000 0.302 39 V C -0.506 175.645 176.094 0.094 0.000 1.035 39 V CA -0.489 61.863 62.300 0.087 0.000 0.873 39 V CB 1.482 33.247 31.823 -0.098 0.000 0.992 39 V HN 0.961 nan 8.190 nan 0.000 0.428 40 L N 4.972 126.161 121.223 -0.058 0.000 2.329 40 L HA 0.733 5.073 4.340 -0.000 0.000 0.279 40 L C -1.386 175.276 176.870 -0.347 0.000 1.014 40 L CA 0.089 54.827 54.840 -0.170 0.000 0.814 40 L CB 1.470 43.386 42.059 -0.238 0.000 1.257 40 L HN 0.456 nan 8.230 nan 0.000 0.424 41 F N 4.673 124.641 119.950 0.030 0.000 2.449 41 F HA 0.661 5.188 4.527 -0.000 0.000 0.342 41 F C -0.437 175.369 175.800 0.010 0.000 1.127 41 F CA -0.652 57.371 58.000 0.037 0.000 0.975 41 F CB 2.025 41.074 39.000 0.082 0.000 1.146 41 F HN 0.137 nan 8.300 nan 0.000 0.444 42 V N 2.896 122.911 119.914 0.170 0.000 2.577 42 V HA 0.898 5.018 4.120 -0.000 0.000 0.303 42 V C -0.575 175.573 176.094 0.090 0.000 1.042 42 V CA -0.877 61.481 62.300 0.098 0.000 0.872 42 V CB 1.551 33.394 31.823 0.033 0.000 0.998 42 V HN 0.865 nan 8.190 nan 0.000 0.423 43 A N 3.509 126.375 122.820 0.077 0.000 2.449 43 A HA 0.809 5.129 4.320 -0.000 0.000 0.302 43 A C -0.443 177.168 177.584 0.045 0.000 1.048 43 A CA -0.778 51.293 52.037 0.056 0.000 0.708 43 A CB 1.315 20.348 19.000 0.055 0.000 1.274 43 A HN 0.957 nan 8.150 nan 0.000 0.410 44 E N 1.832 122.053 120.200 0.035 0.000 2.223 44 E HA 0.403 4.753 4.350 -0.000 0.000 0.282 44 E C -0.748 175.877 176.600 0.040 0.000 1.046 44 E CA -0.571 55.847 56.400 0.031 0.000 0.857 44 E CB 0.803 30.517 29.700 0.023 0.000 1.055 44 E HN 0.399 nan 8.360 nan 0.000 0.409 45 N N 4.699 123.423 118.700 0.040 0.000 2.599 45 N HA 0.124 4.864 4.740 -0.000 0.000 0.283 45 N C -2.234 173.294 175.510 0.030 0.000 1.160 45 N CA -1.926 51.151 53.050 0.045 0.000 0.869 45 N CB 1.768 40.293 38.487 0.064 0.000 1.448 45 N HN 0.258 nan 8.380 nan 0.000 0.535 46 P HA -0.063 nan 4.420 nan 0.000 0.216 46 P C 0.659 177.960 177.300 0.002 0.000 1.153 46 P CA 0.652 63.757 63.100 0.009 0.000 0.844 46 P CB 0.227 31.929 31.700 0.003 0.000 0.787 47 S N -0.389 115.307 115.700 -0.006 0.000 2.568 47 S HA 0.051 4.521 4.470 -0.000 0.000 0.282 47 S C 1.239 175.837 174.600 -0.004 0.000 1.338 47 S CA -0.384 57.803 58.200 -0.022 0.000 1.045 47 S CB 0.467 63.630 63.200 -0.060 0.000 0.873 47 S HN 0.019 nan 8.310 nan 0.000 0.516 48 R N 2.068 122.564 120.500 -0.007 0.000 2.308 48 R HA 0.244 4.584 4.340 -0.000 0.000 0.202 48 R C 1.424 177.732 176.300 0.014 0.000 0.898 48 R CA 0.632 56.738 56.100 0.010 0.000 1.046 48 R CB -0.058 30.248 30.300 0.010 0.000 1.026 48 R HN 0.621 nan 8.270 nan 0.000 0.512 49 S N -0.108 115.587 115.700 -0.009 0.000 2.497 49 S HA 0.264 4.734 4.470 -0.000 0.000 0.218 49 S C 0.163 174.760 174.600 -0.004 0.000 1.023 49 S CA -0.122 58.075 58.200 -0.005 0.000 0.913 49 S CB 0.464 63.647 63.200 -0.029 0.000 0.800 49 S HN 0.143 nan 8.310 nan 0.000 0.505 50 L N 3.972 125.162 121.223 -0.056 0.000 2.262 50 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 50 L C 0.320 177.274 176.870 0.141 0.000 1.035 50 L CA -0.636 54.155 54.840 -0.082 0.000 0.820 50 L CB 0.741 42.501 42.059 -0.498 0.000 1.204 50 L HN 0.270 nan 8.230 nan 0.000 0.424 51 Q N 3.244 123.232 119.800 0.314 0.000 2.306 51 Q HA 0.303 4.643 4.340 -0.000 0.000 0.241 51 Q C -0.577 175.699 176.000 0.460 0.000 0.948 51 Q CA -0.469 55.526 55.803 0.322 0.000 0.886 51 Q CB 1.794 30.694 28.738 0.270 0.000 1.227 51 Q HN 0.606 nan 8.270 nan 0.000 0.457 52 K N 1.202 121.770 120.400 0.280 0.000 2.521 52 K HA 0.388 4.708 4.320 -0.000 0.000 0.213 52 K C -0.252 176.336 176.600 -0.020 0.000 1.223 52 K CA 0.003 56.366 56.287 0.126 0.000 1.013 52 K CB 0.993 33.516 32.500 0.039 0.000 1.017 52 K HN 0.550 nan 8.250 nan 0.000 0.591 53 I N 0.963 121.577 120.570 0.073 0.000 2.466 53 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 53 I C -0.692 175.485 176.117 0.100 0.000 1.026 53 I CA -0.540 60.757 61.300 -0.005 0.000 1.078 53 I CB 2.170 40.176 38.000 0.011 0.000 1.249 53 I HN -0.126 nan 8.210 nan 0.000 0.429 54 S N 3.454 119.137 115.700 -0.028 0.000 2.651 54 S HA 0.326 4.796 4.470 -0.000 0.000 0.279 54 S C -1.021 173.098 174.600 -0.802 0.000 1.148 54 S CA -0.740 57.252 58.200 -0.348 0.000 0.837 54 S CB 2.466 65.579 63.200 -0.144 0.000 1.138 54 S HN 0.680 nan 8.310 nan 0.000 0.478 55 E N 1.009 120.498 120.200 -1.185 0.000 2.283 55 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 55 E C -0.115 176.314 176.600 -0.285 0.000 1.027 55 E CA -0.329 55.570 56.400 -0.834 0.000 0.843 55 E CB 0.474 29.733 29.700 -0.735 0.000 1.062 55 E HN 0.541 nan 8.360 nan 0.000 0.401 56 L N 3.509 124.692 121.223 -0.067 0.000 2.347 56 L HA 0.228 4.568 4.340 -0.000 0.000 0.196 56 L C 0.208 177.192 176.870 0.191 0.000 1.072 56 L CA 0.176 55.042 54.840 0.044 0.000 0.817 56 L CB 0.271 42.407 42.059 0.129 0.000 1.029 56 L HN 0.617 nan 8.230 nan 0.000 0.478 57 Y N -0.766 119.556 120.300 0.038 0.000 2.896 57 Y HA 0.157 4.707 4.550 -0.000 0.000 0.317 57 Y C 0.686 176.642 175.900 0.093 0.000 1.444 57 Y CA -1.108 57.030 58.100 0.064 0.000 1.084 57 Y CB 0.532 39.044 38.460 0.087 0.000 1.382 57 Y HN -0.085 nan 8.280 nan 0.000 0.471 58 D N 0.369 120.650 120.400 -0.199 0.000 2.177 58 D HA -0.180 4.459 4.640 -0.000 0.000 0.189 58 D C 0.789 177.150 176.300 0.102 0.000 1.002 58 D CA 1.927 55.892 54.000 -0.058 0.000 0.845 58 D CB 0.050 40.833 40.800 -0.028 0.000 0.960 58 D HN 0.395 nan 8.370 nan 0.000 0.447 59 R N -0.074 120.509 120.500 0.139 0.000 2.633 59 R HA 0.290 4.630 4.340 -0.000 0.000 0.348 59 R C -0.544 175.860 176.300 0.172 0.000 1.100 59 R CA -0.059 56.106 56.100 0.109 0.000 1.068 59 R CB 1.439 31.699 30.300 -0.066 0.000 1.351 59 R HN -0.006 nan 8.270 nan 0.000 0.575 60 V N 0.458 120.513 119.914 0.235 0.000 2.483 60 V HA 0.553 4.673 4.120 -0.000 0.000 0.297 60 V C 0.335 176.597 176.094 0.280 0.000 1.027 60 V CA -0.903 61.555 62.300 0.264 0.000 0.855 60 V CB 1.808 33.788 31.823 0.261 0.000 0.995 60 V HN 0.339 nan 8.190 nan 0.000 0.424 61 G N 2.769 111.783 108.800 0.357 0.000 2.471 61 G HA2 0.753 4.713 3.960 -0.000 0.000 0.332 61 G HA3 0.753 4.713 3.960 -0.000 0.000 0.332 61 G C -1.655 173.418 174.900 0.289 0.000 1.176 61 G CA -0.555 44.743 45.100 0.329 0.000 0.949 61 G HN 0.550 nan 8.290 nan 0.000 0.488 62 F N 0.632 120.488 119.950 -0.157 0.000 2.556 62 F HA 0.732 5.259 4.527 -0.000 0.000 0.314 62 F C -0.334 175.244 175.800 -0.371 0.000 1.106 62 F CA -0.794 57.112 58.000 -0.157 0.000 0.911 62 F CB 2.130 41.076 39.000 -0.090 0.000 1.190 62 F HN 0.752 nan 8.300 nan 0.000 0.448 63 A N 4.074 126.402 122.820 -0.820 0.000 2.449 63 A HA 0.979 5.298 4.320 -0.000 0.000 0.302 63 A C -1.704 175.302 177.584 -0.964 0.000 1.048 63 A CA -0.107 51.502 52.037 -0.715 0.000 0.708 63 A CB 1.344 20.181 19.000 -0.272 0.000 1.274 63 A HN 1.588 nan 8.150 nan 0.000 0.410 64 A N 0.372 122.656 122.820 -0.894 0.000 2.566 64 A HA 1.018 5.338 4.320 -0.000 0.000 0.292 64 A C -0.476 176.643 177.584 -0.776 0.000 1.112 64 A CA -0.090 51.398 52.037 -0.914 0.000 0.707 64 A CB 1.456 19.760 19.000 -1.159 0.000 1.302 64 A HN 2.581 nan 8.150 nan 0.000 0.409 65 A N -0.508 122.024 122.820 -0.479 0.000 2.449 65 A HA 1.005 5.325 4.320 -0.000 0.000 0.302 65 A C 0.167 177.780 177.584 0.048 0.000 1.048 65 A CA 0.218 52.147 52.037 -0.181 0.000 0.708 65 A CB 1.272 20.224 19.000 -0.079 0.000 1.274 65 A HN 2.847 nan 8.150 nan 0.000 0.410 66 G N 0.443 109.388 108.800 0.242 0.000 2.278 66 G HA2 0.227 4.187 3.960 -0.000 0.000 0.265 66 G HA3 0.227 4.187 3.960 -0.000 0.000 0.265 66 G C -0.753 174.340 174.900 0.322 0.000 1.329 66 G CA -0.411 44.842 45.100 0.255 0.000 1.017 66 G HN 0.850 nan 8.290 nan 0.000 0.472 67 K N 0.419 120.912 120.400 0.155 0.000 2.378 67 K HA 0.403 4.723 4.320 -0.000 0.000 0.288 67 K C 1.239 177.691 176.600 -0.247 0.000 1.057 67 K CA -0.275 56.011 56.287 -0.002 0.000 0.971 67 K CB 0.166 32.610 32.500 -0.092 0.000 0.975 67 K HN 0.428 nan 8.250 nan 0.000 0.475 68 F N 5.260 124.895 119.950 -0.526 0.000 2.027 68 F HA -0.365 4.162 4.527 -0.000 0.000 0.297 68 F C 1.716 177.029 175.800 -0.812 0.000 1.129 68 F CA 2.700 60.055 58.000 -1.075 0.000 1.195 68 F CB -0.468 38.223 39.000 -0.515 0.000 0.960 68 F HN 0.860 nan 8.300 nan 0.000 0.485 69 N N -0.456 118.067 118.700 -0.296 0.000 2.132 69 N HA -0.272 4.468 4.740 -0.000 0.000 0.191 69 N C 1.523 176.788 175.510 -0.408 0.000 1.015 69 N CA 1.995 54.857 53.050 -0.314 0.000 0.864 69 N CB -0.742 37.681 38.487 -0.108 0.000 1.006 69 N HN 0.554 nan 8.380 nan 0.000 0.430 70 E N -0.479 119.451 120.200 -0.450 0.000 2.107 70 E HA -0.099 4.250 4.350 -0.000 0.000 0.191 70 E C 1.333 177.846 176.600 -0.146 0.000 0.982 70 E CA 1.191 57.303 56.400 -0.480 0.000 0.809 70 E CB -0.139 29.047 29.700 -0.856 0.000 0.756 70 E HN 0.749 nan 8.360 nan 0.000 0.459 71 F N -0.266 119.607 119.950 -0.127 0.000 2.664 71 F HA 0.231 4.758 4.527 -0.000 0.000 0.296 71 F C 1.461 177.222 175.800 -0.066 0.000 1.125 71 F CA 0.279 58.283 58.000 0.006 0.000 1.444 71 F CB -0.363 38.670 39.000 0.054 0.000 1.114 71 F HN -0.165 nan 8.300 nan 0.000 0.576 72 D N 0.743 120.907 120.400 -0.394 0.000 2.144 72 D HA -0.200 4.440 4.640 -0.000 0.000 0.200 72 D C 2.062 178.264 176.300 -0.164 0.000 0.978 72 D CA 1.277 55.041 54.000 -0.394 0.000 0.833 72 D CB -0.358 39.923 40.800 -0.865 0.000 0.961 72 D HN 0.200 nan 8.370 nan 0.000 0.470 73 N N -0.248 118.381 118.700 -0.118 0.000 2.104 73 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 73 N C 1.511 177.072 175.510 0.084 0.000 1.024 73 N CA 0.753 53.809 53.050 0.010 0.000 0.853 73 N CB -0.098 38.446 38.487 0.095 0.000 1.008 73 N HN 0.193 nan 8.380 nan 0.000 0.424 74 L N 1.360 122.685 121.223 0.170 0.000 2.313 74 L HA 0.041 4.381 4.340 -0.000 0.000 0.214 74 L C 2.421 179.351 176.870 0.100 0.000 1.119 74 L CA 0.880 55.867 54.840 0.244 0.000 0.809 74 L CB -0.848 41.397 42.059 0.309 0.000 0.933 74 L HN 0.148 nan 8.230 nan 0.000 0.449 75 R N -0.481 119.934 120.500 -0.141 0.000 2.062 75 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 75 R C 2.373 178.517 176.300 -0.261 0.000 1.128 75 R CA 0.956 56.718 56.100 -0.563 0.000 0.960 75 R CB 0.049 30.027 30.300 -0.537 0.000 0.855 75 R HN 0.234 nan 8.270 nan 0.000 0.432 76 R N -0.583 119.839 120.500 -0.130 0.000 2.082 76 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 76 R C 2.371 178.650 176.300 -0.035 0.000 1.136 76 R CA 1.600 57.657 56.100 -0.072 0.000 0.935 76 R CB -0.748 29.524 30.300 -0.046 0.000 0.842 76 R HN 0.374 nan 8.270 nan 0.000 0.430 77 G N -0.204 108.594 108.800 -0.003 0.000 2.462 77 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 77 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 77 G C 1.402 176.292 174.900 -0.017 0.000 1.121 77 G CA 0.899 46.004 45.100 0.008 0.000 0.758 77 G HN 0.485 nan 8.290 nan 0.000 0.559 78 G N 0.713 109.489 108.800 -0.041 0.000 2.408 78 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.215 78 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.215 78 G C 1.709 176.608 174.900 -0.001 0.000 1.156 78 G CA 0.432 45.468 45.100 -0.107 0.000 0.793 78 G HN 0.431 nan 8.290 nan 0.000 0.535 79 I N 0.325 120.882 120.570 -0.022 0.000 2.315 79 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 79 I C 2.974 179.112 176.117 0.035 0.000 1.117 79 I CA 1.000 62.307 61.300 0.013 0.000 1.404 79 I CB -0.120 37.864 38.000 -0.026 0.000 1.071 79 I HN 0.237 nan 8.210 nan 0.000 0.419 80 Q N -0.127 119.689 119.800 0.025 0.000 2.079 80 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 80 Q C 2.179 178.201 176.000 0.036 0.000 0.974 80 Q CA 1.708 57.524 55.803 0.022 0.000 0.840 80 Q CB -0.218 28.532 28.738 0.019 0.000 0.898 80 Q HN 0.471 nan 8.270 nan 0.000 0.430 81 F N 1.049 120.939 119.950 -0.099 0.000 2.146 81 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 81 F C 2.094 177.814 175.800 -0.133 0.000 1.096 81 F CA 1.301 59.231 58.000 -0.117 0.000 1.275 81 F CB -0.169 38.729 39.000 -0.169 0.000 1.008 81 F HN -0.001 nan 8.300 nan 0.000 0.480 82 A N -0.070 122.750 122.820 -0.000 0.000 1.873 82 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 82 A C 1.948 179.312 177.584 -0.366 0.000 1.186 82 A CA 1.815 53.696 52.037 -0.260 0.000 0.616 82 A CB -1.015 17.877 19.000 -0.180 0.000 0.823 82 A HN 0.404 nan 8.150 nan 0.000 0.442 83 D N -0.446 119.919 120.400 -0.059 0.000 2.123 83 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 83 D C 2.039 178.333 176.300 -0.010 0.000 0.992 83 D CA 1.875 55.928 54.000 0.087 0.000 0.833 83 D CB -0.604 40.249 40.800 0.089 0.000 0.954 83 D HN 0.387 nan 8.370 nan 0.000 0.455 84 T N 0.897 115.390 114.554 -0.103 0.000 2.708 84 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 84 T C 1.889 176.512 174.700 -0.128 0.000 1.037 84 T CA 0.877 62.913 62.100 -0.106 0.000 1.146 84 T CB 0.054 68.831 68.868 -0.153 0.000 0.865 84 T HN 0.117 nan 8.240 nan 0.000 0.435 85 R N 0.664 120.989 120.500 -0.291 0.000 2.115 85 R HA 0.055 4.395 4.340 -0.000 0.000 0.226 85 R C 2.760 179.042 176.300 -0.030 0.000 1.100 85 R CA 1.148 57.130 56.100 -0.197 0.000 0.980 85 R CB -0.898 29.163 30.300 -0.399 0.000 0.875 85 R HN 0.461 nan 8.270 nan 0.000 0.445 86 G N -0.389 108.360 108.800 -0.085 0.000 2.484 86 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 86 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 86 G C 1.209 176.196 174.900 0.145 0.000 1.130 86 G CA 0.082 45.223 45.100 0.070 0.000 0.784 86 G HN 0.280 nan 8.290 nan 0.000 0.543 87 Y N 1.593 121.879 120.300 -0.024 0.000 2.231 87 Y HA 0.300 4.850 4.550 -0.000 0.000 0.294 87 Y C 2.791 178.617 175.900 -0.122 0.000 1.120 87 Y CA 0.859 58.932 58.100 -0.045 0.000 1.141 87 Y CB -0.250 38.177 38.460 -0.054 0.000 1.022 87 Y HN 0.186 nan 8.280 nan 0.000 0.523 88 A N -1.224 121.485 122.820 -0.184 0.000 2.067 88 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 88 A C 0.650 177.784 177.584 -0.749 0.000 1.158 88 A CA 1.419 53.159 52.037 -0.495 0.000 0.661 88 A CB -0.623 18.035 19.000 -0.569 0.000 0.801 88 A HN 0.562 nan 8.150 nan 0.000 0.452 89 Y N -1.943 118.291 120.300 -0.110 0.000 2.443 89 Y HA 0.525 5.075 4.550 -0.000 0.000 0.140 89 Y C -0.032 175.825 175.900 -0.073 0.000 1.476 89 Y CA -0.551 57.497 58.100 -0.088 0.000 1.595 89 Y CB 0.087 38.504 38.460 -0.072 0.000 1.111 89 Y HN 0.152 nan 8.280 nan 0.000 0.340 90 D N -1.354 119.154 120.400 0.180 0.000 2.645 90 D HA 0.361 5.001 4.640 -0.000 0.000 0.228 90 D C 0.351 176.736 176.300 0.142 0.000 1.148 90 D CA -0.501 53.560 54.000 0.103 0.000 0.860 90 D CB 1.603 42.444 40.800 0.067 0.000 1.548 90 D HN 0.249 nan 8.370 nan 0.000 0.460 91 R N 0.868 121.476 120.500 0.179 0.000 2.133 91 R HA -0.169 4.171 4.340 -0.000 0.000 0.247 91 R C 1.435 177.909 176.300 0.291 0.000 1.151 91 R CA 1.107 57.401 56.100 0.322 0.000 0.971 91 R CB -0.111 30.347 30.300 0.264 0.000 0.866 91 R HN 0.242 nan 8.270 nan 0.000 0.447 92 R N 0.783 121.368 120.500 0.141 0.000 2.339 92 R HA -0.043 4.297 4.340 -0.000 0.000 0.199 92 R C 0.782 177.140 176.300 0.097 0.000 1.018 92 R CA 0.882 57.026 56.100 0.073 0.000 1.036 92 R CB 0.035 30.293 30.300 -0.069 0.000 0.899 92 R HN 0.237 nan 8.270 nan 0.000 0.473 93 D N -0.994 119.455 120.400 0.081 0.000 2.360 93 D HA 0.023 4.662 4.640 -0.000 0.000 0.210 93 D C -0.379 175.920 176.300 -0.001 0.000 1.047 93 D CA 0.261 54.269 54.000 0.013 0.000 0.854 93 D CB 0.608 41.380 40.800 -0.047 0.000 0.936 93 D HN -0.057 nan 8.370 nan 0.000 0.514 94 V N 2.061 121.992 119.914 0.028 0.000 2.488 94 V HA 0.190 4.310 4.120 -0.000 0.000 0.277 94 V C 0.726 176.861 176.094 0.069 0.000 1.046 94 V CA -0.014 62.257 62.300 -0.048 0.000 0.986 94 V CB 1.194 32.827 31.823 -0.317 0.000 0.989 94 V HN 0.133 nan 8.190 nan 0.000 0.475 95 T N 1.400 115.987 114.554 0.055 0.000 2.907 95 T HA 0.563 4.913 4.350 -0.000 0.000 0.292 95 T C 1.211 175.957 174.700 0.077 0.000 1.043 95 T CA -0.000 62.151 62.100 0.086 0.000 1.003 95 T CB 1.874 70.782 68.868 0.066 0.000 1.084 95 T HN 0.623 nan 8.240 nan 0.000 0.483 96 G N 0.798 109.665 108.800 0.111 0.000 2.446 96 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.217 96 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.217 96 G C 1.429 176.289 174.900 -0.066 0.000 1.168 96 G CA 0.775 45.946 45.100 0.119 0.000 0.771 96 G HN 0.865 nan 8.290 nan 0.000 0.551 97 R N 0.215 120.659 120.500 -0.094 0.000 2.119 97 R HA -0.175 4.165 4.340 -0.000 0.000 0.246 97 R C 2.665 178.812 176.300 -0.255 0.000 1.146 97 R CA 2.090 57.993 56.100 -0.329 0.000 0.962 97 R CB -0.301 29.944 30.300 -0.091 0.000 0.863 97 R HN 0.499 nan 8.270 nan 0.000 0.442 98 Q N -0.285 119.453 119.800 -0.103 0.000 2.079 98 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 98 Q C 2.145 178.039 176.000 -0.177 0.000 0.974 98 Q CA 0.920 56.685 55.803 -0.064 0.000 0.840 98 Q CB 0.021 28.814 28.738 0.091 0.000 0.898 98 Q HN 0.259 nan 8.270 nan 0.000 0.430 99 L N 0.311 121.452 121.223 -0.136 0.000 2.083 99 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 99 L C 2.303 179.015 176.870 -0.264 0.000 1.083 99 L CA 1.807 56.486 54.840 -0.268 0.000 0.752 99 L CB -1.517 40.517 42.059 -0.042 0.000 0.899 99 L HN 0.223 nan 8.230 nan 0.000 0.433 100 A N -0.233 122.482 122.820 -0.175 0.000 1.873 100 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 100 A C 2.155 179.648 177.584 -0.151 0.000 1.186 100 A CA 1.694 53.655 52.037 -0.127 0.000 0.616 100 A CB -0.645 18.069 19.000 -0.476 0.000 0.823 100 A HN 0.448 nan 8.150 nan 0.000 0.442 101 N N 0.378 118.936 118.700 -0.237 0.000 2.149 101 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 101 N C 1.650 177.036 175.510 -0.208 0.000 1.019 101 N CA 1.768 54.705 53.050 -0.189 0.000 0.857 101 N CB -0.284 38.099 38.487 -0.174 0.000 0.997 101 N HN 0.231 nan 8.380 nan 0.000 0.426 102 V N 0.319 120.016 119.914 -0.361 0.000 2.323 102 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 102 V C 1.855 177.770 176.094 -0.299 0.000 1.041 102 V CA 1.262 63.270 62.300 -0.487 0.000 1.025 102 V CB -0.855 30.347 31.823 -1.034 0.000 0.656 102 V HN 0.198 nan 8.190 nan 0.000 0.451 103 Y N 0.979 121.161 120.300 -0.198 0.000 2.165 103 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 103 Y C 2.564 178.414 175.900 -0.082 0.000 1.155 103 Y CA 1.074 59.115 58.100 -0.098 0.000 1.164 103 Y CB -1.253 37.189 38.460 -0.031 0.000 0.978 103 Y HN 0.189 nan 8.280 nan 0.000 0.513 104 A N -0.309 122.553 122.820 0.070 0.000 1.865 104 A HA -0.326 3.994 4.320 -0.000 0.000 0.217 104 A C 2.171 179.743 177.584 -0.020 0.000 1.191 104 A CA 2.168 54.206 52.037 0.001 0.000 0.623 104 A CB -0.917 18.063 19.000 -0.034 0.000 0.826 104 A HN 0.441 nan 8.150 nan 0.000 0.444 105 Q N -0.804 118.968 119.800 -0.047 0.000 2.096 105 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 105 Q C 2.232 178.213 176.000 -0.032 0.000 0.982 105 Q CA 2.415 58.190 55.803 -0.048 0.000 0.850 105 Q CB -0.439 28.253 28.738 -0.075 0.000 0.901 105 Q HN 0.748 nan 8.270 nan 0.000 0.422 106 T N 0.306 114.842 114.554 -0.030 0.000 2.701 106 T HA -0.115 4.234 4.350 -0.000 0.000 0.263 106 T C 1.763 176.452 174.700 -0.017 0.000 1.040 106 T CA 1.188 63.275 62.100 -0.023 0.000 1.147 106 T CB -0.380 68.492 68.868 0.005 0.000 0.865 106 T HN 0.173 nan 8.240 nan 0.000 0.426 107 L N 0.942 122.177 121.223 0.019 0.000 2.046 107 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 107 L C 3.065 179.970 176.870 0.058 0.000 1.077 107 L CA 1.388 56.247 54.840 0.031 0.000 0.747 107 L CB -1.088 41.006 42.059 0.058 0.000 0.896 107 L HN 0.406 nan 8.230 nan 0.000 0.432 108 G N -0.972 107.841 108.800 0.021 0.000 2.469 108 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 108 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 108 G C 1.577 176.534 174.900 0.094 0.000 1.150 108 G CA 1.511 46.632 45.100 0.035 0.000 0.763 108 G HN 0.311 nan 8.290 nan 0.000 0.561 109 T N 0.963 115.545 114.554 0.046 0.000 2.851 109 T HA 0.073 4.423 4.350 -0.000 0.000 0.262 109 T C 2.417 177.140 174.700 0.039 0.000 1.043 109 T CA 0.627 62.750 62.100 0.039 0.000 1.140 109 T CB -0.084 68.786 68.868 0.002 0.000 0.872 109 T HN 0.247 nan 8.240 nan 0.000 0.446 110 I N 0.571 121.142 120.570 0.003 0.000 2.163 110 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 110 I C 2.132 178.290 176.117 0.068 0.000 1.085 110 I CA 1.425 62.702 61.300 -0.038 0.000 1.347 110 I CB -0.429 37.437 38.000 -0.224 0.000 1.044 110 I HN 0.149 nan 8.210 nan 0.000 0.408 111 F N 1.718 121.678 119.950 0.017 0.000 2.120 111 F HA -0.296 4.231 4.527 -0.000 0.000 0.300 111 F C 2.528 178.365 175.800 0.062 0.000 1.095 111 F CA 2.232 60.278 58.000 0.077 0.000 1.249 111 F CB -0.455 38.596 39.000 0.085 0.000 0.995 111 F HN -0.034 nan 8.300 nan 0.000 0.480 112 T N -0.649 113.990 114.554 0.141 0.000 2.978 112 T HA -0.050 4.299 4.350 -0.000 0.000 0.262 112 T C 1.498 176.195 174.700 -0.005 0.000 1.063 112 T CA 1.288 63.423 62.100 0.057 0.000 1.140 112 T CB -0.020 68.921 68.868 0.122 0.000 0.886 112 T HN 0.237 nan 8.240 nan 0.000 0.470 113 E N 0.551 120.752 120.200 0.003 0.000 2.465 113 E HA 0.199 4.549 4.350 -0.000 0.000 0.209 113 E C 0.728 177.321 176.600 -0.011 0.000 0.951 113 E CA 0.096 56.494 56.400 -0.003 0.000 0.997 113 E CB 0.328 30.032 29.700 0.007 0.000 1.025 113 E HN 0.513 nan 8.360 nan 0.000 0.500 114 Q N 0.109 119.899 119.800 -0.016 0.000 2.256 114 Q HA 0.413 4.753 4.340 -0.000 0.000 0.232 114 Q C 1.049 177.044 176.000 -0.008 0.000 0.965 114 Q CA 0.072 55.876 55.803 0.001 0.000 0.908 114 Q CB 1.389 30.143 28.738 0.027 0.000 1.209 114 Q HN 0.034 nan 8.270 nan 0.000 0.489 115 A N 1.875 124.702 122.820 0.010 0.000 1.902 115 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 115 A C 0.803 178.382 177.584 -0.008 0.000 1.181 115 A CA 1.508 53.545 52.037 0.001 0.000 0.623 115 A CB 0.143 19.150 19.000 0.011 0.000 0.818 115 A HN 0.532 nan 8.150 nan 0.000 0.443 116 K N 0.175 120.587 120.400 0.021 0.000 2.507 116 K HA 0.370 4.690 4.320 -0.000 0.000 0.252 116 K C -2.983 173.667 176.600 0.084 0.000 0.943 116 K CA -2.353 53.949 56.287 0.024 0.000 0.808 116 K CB 2.056 34.575 32.500 0.032 0.000 1.142 116 K HN 0.060 nan 8.250 nan 0.000 0.426 117 P HA -0.044 nan 4.420 nan 0.000 0.272 117 P C -0.806 176.709 177.300 0.358 0.000 1.254 117 P CA -0.178 63.040 63.100 0.196 0.000 0.795 117 P CB 0.409 32.224 31.700 0.192 0.000 1.022 118 Y N -0.117 120.295 120.300 0.186 0.000 2.316 118 Y HA 0.129 4.679 4.550 -0.000 0.000 0.331 118 Y C 1.103 177.087 175.900 0.140 0.000 1.083 118 Y CA -0.346 57.842 58.100 0.147 0.000 1.206 118 Y CB 0.232 38.788 38.460 0.159 0.000 1.195 118 Y HN 0.343 nan 8.280 nan 0.000 0.497 119 E N 3.489 123.748 120.200 0.098 0.000 1.979 119 E HA 0.351 4.701 4.350 -0.000 0.000 0.285 119 E C -0.817 175.847 176.600 0.106 0.000 1.188 119 E CA -0.312 56.118 56.400 0.051 0.000 1.214 119 E CB 0.047 29.743 29.700 -0.007 0.000 1.210 119 E HN 0.384 nan 8.360 nan 0.000 0.477 120 V N -1.523 118.507 119.914 0.193 0.000 3.147 120 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 120 V C -0.992 175.201 176.094 0.165 0.000 1.209 120 V CA -1.051 61.366 62.300 0.194 0.000 1.023 120 V CB 2.450 34.428 31.823 0.258 0.000 1.059 120 V HN 0.283 nan 8.190 nan 0.000 0.435 121 E N 1.544 121.781 120.200 0.062 0.000 2.290 121 E HA 0.767 5.117 4.350 -0.000 0.000 0.274 121 E C -1.734 174.790 176.600 -0.127 0.000 0.889 121 E CA -0.756 55.651 56.400 0.012 0.000 0.760 121 E CB 2.110 31.828 29.700 0.029 0.000 1.206 121 E HN 0.891 nan 8.360 nan 0.000 0.419 122 L N 1.094 122.221 121.223 -0.161 0.000 2.359 122 L HA 0.769 5.109 4.340 -0.000 0.000 0.256 122 L C -1.121 175.615 176.870 -0.223 0.000 1.026 122 L CA -1.058 53.592 54.840 -0.318 0.000 0.828 122 L CB 1.511 43.261 42.059 -0.513 0.000 1.406 122 L HN 0.550 nan 8.230 nan 0.000 0.413 123 C N 1.284 120.412 119.300 -0.286 0.000 2.369 123 C HA 0.887 5.347 4.460 -0.000 0.000 0.322 123 C C -0.486 174.514 174.990 0.017 0.000 1.258 123 C CA -0.341 58.634 59.018 -0.072 0.000 1.487 123 C CB 0.963 28.716 27.740 0.023 0.000 2.165 123 C HN 0.653 nan 8.230 nan 0.000 0.483 124 V N 5.962 125.993 119.914 0.195 0.000 2.384 124 V HA 0.778 4.898 4.120 -0.000 0.000 0.287 124 V C 0.478 176.796 176.094 0.373 0.000 1.020 124 V CA -0.051 62.439 62.300 0.318 0.000 0.850 124 V CB 1.303 33.329 31.823 0.339 0.000 0.987 124 V HN 1.132 nan 8.190 nan 0.000 0.436 125 A N 4.261 127.321 122.820 0.400 0.000 2.365 125 A HA 0.876 5.196 4.320 -0.000 0.000 0.318 125 A C -0.595 177.170 177.584 0.301 0.000 1.091 125 A CA -0.609 51.630 52.037 0.336 0.000 0.763 125 A CB 1.507 20.727 19.000 0.366 0.000 1.248 125 A HN 0.810 nan 8.150 nan 0.000 0.442 126 E N 1.477 121.802 120.200 0.209 0.000 2.260 126 E HA 0.524 4.873 4.350 -0.000 0.000 0.266 126 E C -0.820 175.830 176.600 0.083 0.000 0.887 126 E CA -0.670 55.827 56.400 0.162 0.000 0.777 126 E CB 1.765 31.563 29.700 0.164 0.000 1.205 126 E HN 0.754 nan 8.360 nan 0.000 0.414 127 V N 1.083 121.033 119.914 0.060 0.000 3.234 127 V HA 0.893 5.013 4.120 -0.000 0.000 0.317 127 V C 0.424 176.488 176.094 -0.049 0.000 1.081 127 V CA -0.443 61.861 62.300 0.007 0.000 1.037 127 V CB 1.169 33.001 31.823 0.014 0.000 1.148 127 V HN 0.758 nan 8.190 nan 0.000 0.453 128 A N 0.177 122.968 122.820 -0.048 0.000 2.296 128 A HA 0.452 4.772 4.320 -0.000 0.000 0.264 128 A C 0.288 177.832 177.584 -0.066 0.000 1.097 128 A CA -0.463 51.539 52.037 -0.057 0.000 0.811 128 A CB -0.262 18.732 19.000 -0.010 0.000 1.072 128 A HN 1.001 nan 8.150 nan 0.000 0.495 129 H N -0.687 118.427 119.070 0.074 0.000 2.615 129 H HA 0.078 4.634 4.556 -0.000 0.000 0.363 129 H C -0.554 174.841 175.328 0.112 0.000 1.148 129 H CA 0.417 56.530 56.048 0.108 0.000 1.401 129 H CB 0.393 30.217 29.762 0.104 0.000 1.461 129 H HN 0.643 nan 8.280 nan 0.000 0.588 130 Y N 1.035 121.437 120.300 0.171 0.000 2.865 130 Y HA -0.052 4.498 4.550 -0.000 0.000 0.338 130 Y C 1.415 177.362 175.900 0.079 0.000 1.269 130 Y CA 1.761 59.918 58.100 0.095 0.000 1.585 130 Y CB -0.270 38.238 38.460 0.080 0.000 1.224 130 Y HN 0.976 nan 8.280 nan 0.000 0.554 131 G N 3.543 112.075 108.800 -0.447 0.000 2.299 131 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.237 131 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.237 131 G C 0.317 175.157 174.900 -0.099 0.000 1.027 131 G CA 0.221 45.155 45.100 -0.277 0.000 0.619 131 G HN 0.620 nan 8.290 nan 0.000 0.513 132 E N 0.673 120.864 120.200 -0.015 0.000 2.376 132 E HA 0.510 4.860 4.350 -0.000 0.000 0.254 132 E C 0.166 176.753 176.600 -0.022 0.000 1.213 132 E CA 0.426 56.833 56.400 0.012 0.000 0.945 132 E CB 0.446 30.191 29.700 0.074 0.000 1.057 132 E HN 0.489 nan 8.360 nan 0.000 0.479 133 T N -0.881 113.666 114.554 -0.011 0.000 3.038 133 T HA 0.443 4.793 4.350 -0.000 0.000 0.344 133 T C -0.642 174.052 174.700 -0.011 0.000 1.054 133 T CA -0.979 61.106 62.100 -0.024 0.000 1.092 133 T CB 0.581 69.433 68.868 -0.028 0.000 1.031 133 T HN 0.383 nan 8.240 nan 0.000 0.482 134 K N 2.437 122.830 120.400 -0.013 0.000 2.464 134 K HA 0.508 4.828 4.320 -0.000 0.000 0.253 134 K C -0.520 176.066 176.600 -0.023 0.000 0.933 134 K CA -0.914 55.368 56.287 -0.007 0.000 0.801 134 K CB 2.028 34.534 32.500 0.011 0.000 1.271 134 K HN 0.475 nan 8.250 nan 0.000 0.430 135 R N 3.151 123.634 120.500 -0.028 0.000 2.537 135 R HA 0.152 4.492 4.340 -0.000 0.000 0.280 135 R C -2.187 174.083 176.300 -0.051 0.000 1.058 135 R CA -1.445 54.629 56.100 -0.043 0.000 1.057 135 R CB 0.217 30.485 30.300 -0.054 0.000 0.973 135 R HN 0.416 nan 8.270 nan 0.000 0.438 136 P HA -0.030 nan 4.420 nan 0.000 0.269 136 P C -0.926 176.321 177.300 -0.088 0.000 1.209 136 P CA 0.350 63.417 63.100 -0.054 0.000 0.776 136 P CB 0.608 32.277 31.700 -0.051 0.000 0.876 137 E N 1.634 121.795 120.200 -0.065 0.000 2.199 137 E HA 0.533 4.883 4.350 -0.000 0.000 0.269 137 E C -0.801 175.694 176.600 -0.176 0.000 0.899 137 E CA -0.642 55.664 56.400 -0.156 0.000 0.772 137 E CB 1.340 31.006 29.700 -0.056 0.000 1.155 137 E HN 0.287 nan 8.360 nan 0.000 0.408 138 L N 2.812 123.805 121.223 -0.383 0.000 2.386 138 L HA 0.544 4.884 4.340 -0.000 0.000 0.271 138 L C -1.249 175.345 176.870 -0.459 0.000 0.993 138 L CA -0.869 53.819 54.840 -0.253 0.000 0.819 138 L CB 1.063 43.005 42.059 -0.195 0.000 1.294 138 L HN 0.521 nan 8.230 nan 0.000 0.414 139 Y N 1.083 121.385 120.300 0.003 0.000 2.512 139 Y HA 0.631 5.180 4.550 -0.000 0.000 0.348 139 Y C -0.346 175.545 175.900 -0.015 0.000 0.990 139 Y CA -0.753 57.344 58.100 -0.006 0.000 1.033 139 Y CB 2.385 40.859 38.460 0.024 0.000 1.259 139 Y HN 0.444 nan 8.280 nan 0.000 0.461 140 R N 2.677 123.251 120.500 0.124 0.000 2.534 140 R HA 0.758 5.098 4.340 -0.000 0.000 0.301 140 R C -2.123 174.197 176.300 0.033 0.000 0.961 140 R CA -0.676 55.448 56.100 0.040 0.000 0.871 140 R CB 0.822 31.117 30.300 -0.007 0.000 1.170 140 R HN 0.671 nan 8.270 nan 0.000 0.446 141 I N 3.387 123.956 120.570 -0.001 0.000 2.436 141 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 141 I C 0.495 176.586 176.117 -0.042 0.000 1.010 141 I CA -0.457 60.833 61.300 -0.018 0.000 1.098 141 I CB 2.003 40.004 38.000 0.002 0.000 1.266 141 I HN 0.668 nan 8.210 nan 0.000 0.434 142 T N 1.656 116.157 114.554 -0.087 0.000 2.816 142 T HA 0.251 4.600 4.350 -0.000 0.000 0.282 142 T C 1.284 175.900 174.700 -0.139 0.000 0.993 142 T CA -0.186 61.837 62.100 -0.127 0.000 0.994 142 T CB 0.517 69.212 68.868 -0.289 0.000 1.025 142 T HN 0.609 nan 8.240 nan 0.000 0.529 143 Y N -0.107 120.187 120.300 -0.010 0.000 2.274 143 Y HA -0.055 4.495 4.550 -0.000 0.000 0.290 143 Y C 2.086 177.942 175.900 -0.074 0.000 1.145 143 Y CA 1.484 59.616 58.100 0.054 0.000 1.203 143 Y CB -1.002 37.540 38.460 0.137 0.000 0.984 143 Y HN 0.717 nan 8.280 nan 0.000 0.533 144 D N 0.496 120.186 120.400 -1.183 0.000 2.178 144 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 144 D C 2.009 177.937 176.300 -0.620 0.000 0.980 144 D CA 2.266 55.510 54.000 -1.260 0.000 0.842 144 D CB -0.492 39.578 40.800 -1.216 0.000 0.948 144 D HN 0.653 nan 8.370 nan 0.000 0.472 145 G N -1.213 107.365 108.800 -0.369 0.000 2.184 145 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.206 145 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.206 145 G C 0.290 175.092 174.900 -0.163 0.000 0.995 145 G CA 0.220 45.209 45.100 -0.185 0.000 0.651 145 G HN 0.368 nan 8.290 nan 0.000 0.511 146 S N 0.055 115.623 115.700 -0.219 0.000 2.572 146 S HA 0.605 5.075 4.470 -0.000 0.000 0.279 146 S C 0.183 174.727 174.600 -0.094 0.000 1.341 146 S CA 0.308 58.416 58.200 -0.154 0.000 1.043 146 S CB 1.764 64.855 63.200 -0.180 0.000 0.887 146 S HN 0.774 nan 8.310 nan 0.000 0.516 147 I N 1.376 121.915 120.570 -0.050 0.000 2.608 147 I HA 0.730 4.900 4.170 -0.000 0.000 0.295 147 I C -0.859 175.271 176.117 0.023 0.000 1.049 147 I CA -0.720 60.580 61.300 0.000 0.000 1.063 147 I CB 1.492 39.501 38.000 0.015 0.000 1.248 147 I HN 0.691 nan 8.210 nan 0.000 0.424 148 A N 4.772 127.624 122.820 0.052 0.000 2.414 148 A HA 0.486 4.806 4.320 -0.000 0.000 0.306 148 A C -1.497 176.105 177.584 0.030 0.000 1.054 148 A CA -0.550 51.500 52.037 0.022 0.000 0.724 148 A CB 1.439 20.421 19.000 -0.030 0.000 1.267 148 A HN 0.662 nan 8.150 nan 0.000 0.418 149 D N 1.919 122.295 120.400 -0.040 0.000 2.456 149 D HA 0.281 4.921 4.640 -0.000 0.000 0.219 149 D C -0.563 175.584 176.300 -0.254 0.000 1.126 149 D CA 0.080 53.961 54.000 -0.198 0.000 0.890 149 D CB 0.560 41.294 40.800 -0.110 0.000 1.025 149 D HN 0.337 nan 8.370 nan 0.000 0.511 150 E N 3.653 123.662 120.200 -0.320 0.000 2.200 150 E HA 0.215 4.565 4.350 -0.000 0.000 0.283 150 E C -1.608 174.762 176.600 -0.383 0.000 1.015 150 E CA -2.020 54.186 56.400 -0.323 0.000 0.819 150 E CB 1.501 31.013 29.700 -0.314 0.000 1.081 150 E HN 0.297 nan 8.360 nan 0.000 0.397 151 P HA -0.025 nan 4.420 nan 0.000 0.218 151 P C 0.341 177.142 177.300 -0.833 0.000 1.152 151 P CA 1.290 64.049 63.100 -0.569 0.000 0.826 151 P CB 0.361 31.762 31.700 -0.497 0.000 0.790 152 H N -3.596 115.224 119.070 -0.416 0.000 3.067 152 H HA 0.322 4.877 4.556 -0.000 0.000 0.241 152 H C 0.256 175.286 175.328 -0.497 0.000 0.961 152 H CA -0.073 55.700 56.048 -0.457 0.000 1.123 152 H CB 0.416 29.801 29.762 -0.628 0.000 1.448 152 H HN 0.080 nan 8.280 nan 0.000 0.457 153 F N -1.609 118.144 119.950 -0.327 0.000 2.713 153 F HA 0.702 5.229 4.527 -0.000 0.000 0.311 153 F C -1.806 173.892 175.800 -0.171 0.000 1.141 153 F CA -1.517 56.318 58.000 -0.276 0.000 0.939 153 F CB 1.100 39.892 39.000 -0.346 0.000 1.325 153 F HN -0.271 nan 8.300 nan 0.000 0.453 154 V N 1.641 121.608 119.914 0.089 0.000 2.925 154 V HA 0.794 4.914 4.120 -0.000 0.000 0.311 154 V C -1.212 174.956 176.094 0.123 0.000 1.104 154 V CA -0.821 61.506 62.300 0.045 0.000 0.954 154 V CB 2.215 34.029 31.823 -0.015 0.000 1.022 154 V HN 0.833 nan 8.190 nan 0.000 0.427 155 V N 5.007 124.982 119.914 0.102 0.000 2.709 155 V HA 0.708 4.827 4.120 -0.000 0.000 0.308 155 V C -0.519 175.599 176.094 0.039 0.000 1.062 155 V CA -0.399 61.947 62.300 0.078 0.000 0.901 155 V CB 1.861 33.740 31.823 0.095 0.000 1.003 155 V HN 0.925 nan 8.190 nan 0.000 0.425 156 M N 2.390 122.002 119.600 0.019 0.000 2.578 156 M HA 0.837 5.317 4.480 -0.000 0.000 0.276 156 M C -0.037 176.263 176.300 0.000 0.000 1.245 156 M CA -0.303 54.998 55.300 0.003 0.000 0.871 156 M CB 2.529 35.111 32.600 -0.031 0.000 1.722 156 M HN 1.037 nan 8.290 nan 0.000 0.473 157 G N 0.496 109.302 108.800 0.010 0.000 2.785 157 G HA2 0.405 4.364 3.960 -0.000 0.000 0.686 157 G HA3 0.405 4.364 3.960 -0.000 0.000 0.686 157 G C 0.104 175.017 174.900 0.023 0.000 1.155 157 G CA -0.188 44.922 45.100 0.017 0.000 0.760 157 G HN 1.804 nan 8.290 nan 0.000 0.624 158 G N 0.544 109.360 108.800 0.027 0.000 2.596 158 G HA2 0.216 4.176 3.960 -0.000 0.000 0.295 158 G HA3 0.216 4.176 3.960 -0.000 0.000 0.295 158 G C 0.720 175.633 174.900 0.022 0.000 1.240 158 G CA 1.366 46.480 45.100 0.023 0.000 0.985 158 G HN 2.695 nan 8.290 nan 0.000 0.555 159 T N -1.731 112.835 114.554 0.019 0.000 2.727 159 T HA 0.547 4.897 4.350 -0.000 0.000 0.298 159 T C 1.274 175.986 174.700 0.020 0.000 0.942 159 T CA 0.708 62.819 62.100 0.019 0.000 0.997 159 T CB 1.306 70.183 68.868 0.015 0.000 0.917 159 T HN 1.511 nan 8.240 nan 0.000 0.487 160 T N -0.783 113.786 114.554 0.025 0.000 3.044 160 T HA 0.132 4.482 4.350 -0.000 0.000 0.250 160 T C 1.421 176.140 174.700 0.032 0.000 1.081 160 T CA -0.212 61.905 62.100 0.029 0.000 1.040 160 T CB 0.002 68.893 68.868 0.037 0.000 0.962 160 T HN 0.446 nan 8.240 nan 0.000 0.506 161 E N 2.060 122.276 120.200 0.028 0.000 2.077 161 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 161 E C -0.507 176.106 176.600 0.022 0.000 0.989 161 E CA 1.384 57.800 56.400 0.028 0.000 0.800 161 E CB -0.887 28.827 29.700 0.023 0.000 0.746 161 E HN 0.450 nan 8.360 nan 0.000 0.452 162 P HA -0.088 nan 4.420 nan 0.000 0.216 162 P C 1.821 179.119 177.300 -0.004 0.000 1.153 162 P CA 1.084 64.187 63.100 0.005 0.000 0.844 162 P CB -0.197 31.504 31.700 0.002 0.000 0.787 163 I N -0.258 120.310 120.570 -0.003 0.000 2.252 163 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 163 I C 2.486 178.584 176.117 -0.031 0.000 1.102 163 I CA 1.529 62.817 61.300 -0.021 0.000 1.385 163 I CB -1.214 36.780 38.000 -0.010 0.000 1.064 163 I HN -0.108 nan 8.210 nan 0.000 0.414 164 A N 1.516 124.351 122.820 0.026 0.000 1.902 164 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 164 A C 2.069 179.686 177.584 0.054 0.000 1.181 164 A CA 1.946 54.040 52.037 0.096 0.000 0.623 164 A CB -0.670 18.414 19.000 0.140 0.000 0.818 164 A HN 0.401 nan 8.150 nan 0.000 0.443 165 N N 0.554 119.272 118.700 0.030 0.000 2.120 165 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 165 N C 1.842 177.336 175.510 -0.026 0.000 1.024 165 N CA 1.622 54.683 53.050 0.018 0.000 0.852 165 N CB -0.641 37.855 38.487 0.016 0.000 1.003 165 N HN 0.460 nan 8.380 nan 0.000 0.424 166 A N 0.560 123.347 122.820 -0.055 0.000 1.933 166 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 166 A C 2.132 179.634 177.584 -0.137 0.000 1.175 166 A CA 0.973 52.964 52.037 -0.076 0.000 0.628 166 A CB -0.577 18.380 19.000 -0.071 0.000 0.814 166 A HN 0.154 nan 8.150 nan 0.000 0.444 167 L N -0.430 120.638 121.223 -0.258 0.000 2.056 167 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 167 L C 2.295 178.938 176.870 -0.379 0.000 1.078 167 L CA 2.067 56.600 54.840 -0.512 0.000 0.749 167 L CB -0.744 40.616 42.059 -1.164 0.000 0.901 167 L HN 0.377 nan 8.230 nan 0.000 0.433 168 K N -0.662 119.638 120.400 -0.168 0.000 2.063 168 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 168 K C 1.965 178.596 176.600 0.051 0.000 1.048 168 K CA 1.666 58.015 56.287 0.103 0.000 0.928 168 K CB 0.066 32.664 32.500 0.162 0.000 0.713 168 K HN 0.219 nan 8.250 nan 0.000 0.442 169 E N -0.387 119.812 120.200 -0.002 0.000 2.077 169 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 169 E C 1.674 178.267 176.600 -0.011 0.000 0.989 169 E CA 1.676 58.073 56.400 -0.004 0.000 0.800 169 E CB 0.129 29.820 29.700 -0.016 0.000 0.746 169 E HN 0.340 nan 8.360 nan 0.000 0.452 170 S N -1.179 114.504 115.700 -0.029 0.000 2.539 170 S HA 0.074 4.544 4.470 -0.000 0.000 0.221 170 S C 0.202 174.794 174.600 -0.013 0.000 0.987 170 S CA -0.626 57.554 58.200 -0.032 0.000 0.929 170 S CB -0.187 62.983 63.200 -0.050 0.000 0.832 170 S HN 0.211 nan 8.310 nan 0.000 0.492 171 Y N 3.102 123.337 120.300 -0.108 0.000 2.526 171 Y HA 0.476 5.026 4.550 -0.000 0.000 0.330 171 Y C 0.036 175.915 175.900 -0.036 0.000 1.156 171 Y CA -0.488 57.571 58.100 -0.068 0.000 1.419 171 Y CB 0.276 38.740 38.460 0.006 0.000 1.250 171 Y HN 0.359 nan 8.280 nan 0.000 0.540 172 A N 6.201 128.508 122.820 -0.856 0.000 2.374 172 A HA 0.443 4.763 4.320 -0.000 0.000 0.305 172 A C -0.772 176.312 177.584 -0.834 0.000 1.053 172 A CA -0.934 50.721 52.037 -0.637 0.000 0.726 172 A CB 0.729 19.545 19.000 -0.307 0.000 1.229 172 A HN 0.824 nan 8.150 nan 0.000 0.431 173 E N 1.328 121.244 120.200 -0.474 0.000 2.398 173 E HA 0.184 4.534 4.350 -0.000 0.000 0.263 173 E C -0.370 176.172 176.600 -0.097 0.000 1.046 173 E CA 0.033 56.324 56.400 -0.182 0.000 0.908 173 E CB 0.195 29.914 29.700 0.031 0.000 0.963 173 E HN 0.644 nan 8.360 nan 0.000 0.431 174 N N -0.286 118.411 118.700 -0.005 0.000 2.740 174 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 174 N C -0.935 174.586 175.510 0.019 0.000 1.062 174 N CA 0.847 53.903 53.050 0.009 0.000 0.704 174 N CB -1.629 36.853 38.487 -0.008 0.000 0.968 174 N HN 0.533 nan 8.380 nan 0.000 0.547 175 A N -0.147 122.696 122.820 0.038 0.000 2.366 175 A HA 0.598 4.918 4.320 -0.000 0.000 0.249 175 A C 1.012 178.679 177.584 0.137 0.000 1.084 175 A CA 0.186 52.246 52.037 0.037 0.000 0.794 175 A CB 0.356 19.346 19.000 -0.017 0.000 1.034 175 A HN 0.667 nan 8.150 nan 0.000 0.491 176 S N 0.748 116.491 115.700 0.072 0.000 2.600 176 S HA 0.196 4.666 4.470 -0.000 0.000 0.265 176 S C 1.037 175.667 174.600 0.050 0.000 1.325 176 S CA 0.070 58.325 58.200 0.090 0.000 1.002 176 S CB 0.467 63.686 63.200 0.032 0.000 0.921 176 S HN 1.216 nan 8.310 nan 0.000 0.554 177 L N 2.129 123.373 121.223 0.036 0.000 2.046 177 L HA -0.021 4.318 4.340 -0.000 0.000 0.208 177 L C 2.470 179.230 176.870 -0.184 0.000 1.077 177 L CA 2.398 57.106 54.840 -0.220 0.000 0.747 177 L CB -1.707 40.289 42.059 -0.105 0.000 0.896 177 L HN 0.969 nan 8.230 nan 0.000 0.432 178 T N -0.559 113.944 114.554 -0.084 0.000 2.746 178 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 178 T C 1.547 176.203 174.700 -0.074 0.000 1.039 178 T CA 1.511 63.569 62.100 -0.071 0.000 1.142 178 T CB -0.398 68.447 68.868 -0.039 0.000 0.866 178 T HN 0.411 nan 8.240 nan 0.000 0.444 179 D N 1.310 121.673 120.400 -0.062 0.000 2.117 179 D HA -0.027 4.613 4.640 -0.000 0.000 0.197 179 D C 2.422 178.679 176.300 -0.073 0.000 0.987 179 D CA 1.266 55.232 54.000 -0.057 0.000 0.829 179 D CB -0.359 40.414 40.800 -0.045 0.000 0.961 179 D HN 0.407 nan 8.370 nan 0.000 0.460 180 A N 0.920 123.677 122.820 -0.104 0.000 1.902 180 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 180 A C 2.178 179.692 177.584 -0.118 0.000 1.181 180 A CA 0.934 52.903 52.037 -0.113 0.000 0.623 180 A CB -0.695 18.170 19.000 -0.226 0.000 0.818 180 A HN 0.213 nan 8.150 nan 0.000 0.443 181 L N -0.010 121.127 121.223 -0.143 0.000 2.046 181 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 181 L C 2.497 179.324 176.870 -0.071 0.000 1.077 181 L CA 1.894 56.670 54.840 -0.107 0.000 0.747 181 L CB -0.575 41.422 42.059 -0.103 0.000 0.896 181 L HN 0.350 nan 8.230 nan 0.000 0.432 182 R N -0.635 119.827 120.500 -0.064 0.000 2.081 182 R HA -0.120 4.219 4.340 -0.000 0.000 0.235 182 R C 2.292 178.563 176.300 -0.050 0.000 1.131 182 R CA 1.826 57.896 56.100 -0.050 0.000 0.960 182 R CB -0.535 29.738 30.300 -0.045 0.000 0.856 182 R HN 0.404 nan 8.270 nan 0.000 0.436 183 I N 0.716 121.254 120.570 -0.053 0.000 2.226 183 I HA -0.270 3.899 4.170 -0.000 0.000 0.245 183 I C 2.648 178.727 176.117 -0.063 0.000 1.100 183 I CA 1.261 62.529 61.300 -0.054 0.000 1.374 183 I CB -0.459 37.517 38.000 -0.039 0.000 1.057 183 I HN 0.195 nan 8.210 nan 0.000 0.413 184 A N 0.493 123.278 122.820 -0.059 0.000 1.902 184 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 184 A C 2.435 179.991 177.584 -0.046 0.000 1.181 184 A CA 1.698 53.700 52.037 -0.057 0.000 0.623 184 A CB -0.968 18.004 19.000 -0.048 0.000 0.818 184 A HN 0.234 nan 8.150 nan 0.000 0.443 185 V N -0.077 119.813 119.914 -0.040 0.000 2.332 185 V HA -0.282 3.837 4.120 -0.000 0.000 0.248 185 V C 3.057 179.132 176.094 -0.032 0.000 1.055 185 V CA 2.042 64.323 62.300 -0.030 0.000 1.038 185 V CB -1.259 30.547 31.823 -0.027 0.000 0.651 185 V HN 0.628 nan 8.190 nan 0.000 0.450 186 A N -0.092 122.704 122.820 -0.039 0.000 1.902 186 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 186 A C 2.426 179.983 177.584 -0.045 0.000 1.181 186 A CA 2.073 54.087 52.037 -0.040 0.000 0.623 186 A CB -0.782 18.192 19.000 -0.043 0.000 0.818 186 A HN 0.580 nan 8.150 nan 0.000 0.443 187 A N -0.292 122.491 122.820 -0.062 0.000 1.933 187 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 187 A C 2.148 179.705 177.584 -0.045 0.000 1.175 187 A CA 1.430 53.424 52.037 -0.072 0.000 0.628 187 A CB -0.568 18.363 19.000 -0.116 0.000 0.814 187 A HN 0.475 nan 8.150 nan 0.000 0.444 188 L N -1.082 120.120 121.223 -0.035 0.000 2.083 188 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 188 L C 2.862 179.724 176.870 -0.014 0.000 1.083 188 L CA 1.332 56.161 54.840 -0.018 0.000 0.752 188 L CB -0.506 41.547 42.059 -0.011 0.000 0.899 188 L HN 0.406 nan 8.230 nan 0.000 0.433 189 R N -0.105 120.385 120.500 -0.017 0.000 2.081 189 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 189 R C 2.413 178.706 176.300 -0.012 0.000 1.131 189 R CA 1.347 57.439 56.100 -0.014 0.000 0.960 189 R CB -0.464 29.826 30.300 -0.016 0.000 0.856 189 R HN 0.349 nan 8.270 nan 0.000 0.436 190 A N 0.785 123.595 122.820 -0.017 0.000 1.902 190 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 190 A C 2.391 179.970 177.584 -0.008 0.000 1.181 190 A CA 1.788 53.817 52.037 -0.014 0.000 0.623 190 A CB -1.059 17.929 19.000 -0.020 0.000 0.818 190 A HN 0.473 nan 8.150 nan 0.000 0.443 191 G N -1.106 107.690 108.800 -0.007 0.000 2.422 191 G HA2 0.046 4.006 3.960 -0.000 0.000 0.218 191 G HA3 0.046 4.006 3.960 -0.000 0.000 0.218 191 G C 1.184 176.086 174.900 0.002 0.000 1.146 191 G CA 1.190 46.290 45.100 0.000 0.000 0.769 191 G HN 0.574 nan 8.290 nan 0.000 0.547 204 G N 0.905 109.707 108.800 0.002 0.000 2.600 204 G HA2 0.501 4.461 3.960 -0.000 0.000 0.293 204 G HA3 0.501 4.461 3.960 -0.000 0.000 0.293 204 G C 0.180 175.083 174.900 0.004 0.000 1.408 204 G CA -0.138 44.963 45.100 0.001 0.000 0.782 204 G HN 0.193 nan 8.290 nan 0.000 0.482 205 V N 0.903 120.819 119.914 0.003 0.000 2.469 205 V HA -0.154 3.966 4.120 -0.000 0.000 0.251 205 V C 3.139 179.239 176.094 0.009 0.000 1.064 205 V CA 3.139 65.442 62.300 0.006 0.000 1.066 205 V CB -0.687 31.139 31.823 0.005 0.000 0.667 205 V HN 0.943 nan 8.190 nan 0.000 0.461 206 A N 0.240 123.064 122.820 0.007 0.000 1.933 206 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 206 A C 2.191 179.781 177.584 0.010 0.000 1.175 206 A CA 2.061 54.103 52.037 0.008 0.000 0.628 206 A CB -0.369 18.634 19.000 0.005 0.000 0.814 206 A HN 0.722 nan 8.150 nan 0.000 0.444 207 S N -2.129 113.577 115.700 0.011 0.000 2.602 207 S HA 0.565 5.035 4.470 -0.000 0.000 0.240 207 S C -0.208 174.404 174.600 0.019 0.000 0.992 207 S CA -0.499 57.709 58.200 0.013 0.000 0.971 207 S CB -0.074 63.132 63.200 0.010 0.000 0.855 207 S HN 0.098 nan 8.310 nan 0.000 0.481 208 L N 1.738 122.974 121.223 0.021 0.000 2.333 208 L HA 0.631 4.971 4.340 -0.000 0.000 0.269 208 L C -0.360 176.533 176.870 0.038 0.000 1.010 208 L CA -0.712 54.144 54.840 0.027 0.000 0.818 208 L CB 1.763 43.834 42.059 0.019 0.000 1.306 208 L HN 0.350 nan 8.230 nan 0.000 0.430 209 E N 1.508 121.738 120.200 0.050 0.000 2.220 209 E HA 0.600 4.949 4.350 -0.000 0.000 0.256 209 E C -1.894 174.752 176.600 0.076 0.000 0.881 209 E CA -0.357 56.084 56.400 0.068 0.000 0.766 209 E CB 1.658 31.410 29.700 0.086 0.000 1.187 209 E HN 0.365 nan 8.360 nan 0.000 0.419 210 V N 2.515 122.468 119.914 0.065 0.000 2.656 210 V HA 0.899 5.019 4.120 -0.000 0.000 0.307 210 V C -0.563 175.556 176.094 0.041 0.000 1.051 210 V CA -0.473 61.864 62.300 0.061 0.000 0.893 210 V CB 1.619 33.456 31.823 0.023 0.000 0.999 210 V HN 0.798 nan 8.190 nan 0.000 0.426 211 A N 3.527 126.384 122.820 0.061 0.000 2.612 211 A HA 0.970 5.290 4.320 -0.000 0.000 0.293 211 A C -1.157 176.439 177.584 0.021 0.000 1.075 211 A CA -0.434 51.557 52.037 -0.077 0.000 0.680 211 A CB 2.153 21.010 19.000 -0.240 0.000 1.279 211 A HN 1.602 nan 8.150 nan 0.000 0.411 212 V N -1.473 118.377 119.914 -0.106 0.000 3.040 212 V HA 0.756 4.875 4.120 -0.000 0.000 0.312 212 V C -0.678 175.451 176.094 0.057 0.000 1.115 212 V CA -0.841 61.497 62.300 0.064 0.000 0.998 212 V CB 1.797 33.686 31.823 0.110 0.000 1.042 212 V HN 0.786 nan 8.190 nan 0.000 0.433 213 L N 2.335 123.684 121.223 0.210 0.000 2.314 213 L HA 0.414 4.753 4.340 -0.000 0.000 0.275 213 L C -0.253 176.699 176.870 0.137 0.000 1.068 213 L CA -0.179 54.797 54.840 0.228 0.000 0.894 213 L CB 0.735 42.967 42.059 0.289 0.000 1.275 213 L HN 0.780 nan 8.230 nan 0.000 0.432 214 D N 2.812 123.279 120.400 0.112 0.000 2.416 214 D HA 0.126 4.765 4.640 -0.000 0.000 0.240 214 D C 1.130 177.472 176.300 0.070 0.000 1.250 214 D CA -0.003 54.047 54.000 0.084 0.000 0.967 214 D CB 1.500 42.353 40.800 0.089 0.000 1.059 214 D HN 0.551 nan 8.370 nan 0.000 0.512 215 A N 4.064 126.893 122.820 0.015 0.000 2.186 215 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 215 A C 1.872 179.490 177.584 0.056 0.000 1.159 215 A CA 0.951 53.000 52.037 0.020 0.000 0.680 215 A CB -0.366 18.605 19.000 -0.048 0.000 0.787 215 A HN 0.550 nan 8.150 nan 0.000 0.467 216 N N -0.571 118.169 118.700 0.066 0.000 2.398 216 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 216 N C 0.346 176.035 175.510 0.298 0.000 1.122 216 N CA 0.025 53.147 53.050 0.121 0.000 0.866 216 N CB 0.032 38.560 38.487 0.069 0.000 0.970 216 N HN 0.140 nan 8.380 nan 0.000 0.462 217 R N 0.824 121.468 120.500 0.241 0.000 2.441 217 R HA 0.180 4.519 4.340 -0.000 0.000 0.284 217 R C -1.426 174.996 176.300 0.204 0.000 1.070 217 R CA -1.836 54.374 56.100 0.184 0.000 1.047 217 R CB 0.409 30.780 30.300 0.119 0.000 1.016 217 R HN 0.155 nan 8.270 nan 0.000 0.477 218 P HA -0.167 nan 4.420 nan 0.000 0.213 218 P C 0.777 178.031 177.300 -0.076 0.000 1.170 218 P CA 1.557 64.412 63.100 -0.410 0.000 0.898 218 P CB 0.569 32.018 31.700 -0.419 0.000 0.787 219 R N -1.261 119.231 120.500 -0.013 0.000 2.580 219 R HA 0.203 4.543 4.340 -0.000 0.000 0.169 219 R C 0.836 177.176 176.300 0.066 0.000 1.399 219 R CA -0.155 55.969 56.100 0.041 0.000 1.206 219 R CB 0.497 30.798 30.300 0.002 0.000 1.215 219 R HN -0.106 nan 8.270 nan 0.000 0.486 220 R N 1.248 121.777 120.500 0.047 0.000 2.309 220 R HA 0.186 4.526 4.340 -0.000 0.000 0.331 220 R C 0.556 176.932 176.300 0.126 0.000 1.116 220 R CA 0.138 56.283 56.100 0.075 0.000 0.970 220 R CB 1.291 31.629 30.300 0.064 0.000 1.024 220 R HN 0.389 nan 8.270 nan 0.000 0.472 221 A N 4.539 127.452 122.820 0.156 0.000 1.969 221 A HA -0.124 4.195 4.320 -0.000 0.000 0.218 221 A C 0.644 178.348 177.584 0.201 0.000 1.169 221 A CA 0.456 52.594 52.037 0.169 0.000 0.635 221 A CB -0.130 18.968 19.000 0.162 0.000 0.810 221 A HN 0.642 nan 8.150 nan 0.000 0.445 222 F N 1.522 121.539 119.950 0.111 0.000 2.578 222 F HA 0.343 4.870 4.527 -0.000 0.000 0.381 222 F C 0.561 176.425 175.800 0.107 0.000 1.069 222 F CA 0.410 58.486 58.000 0.126 0.000 1.231 222 F CB 0.322 39.387 39.000 0.108 0.000 1.086 222 F HN 0.138 nan 8.300 nan 0.000 0.564 223 R N 5.604 125.778 120.500 -0.544 0.000 2.548 223 R HA 0.385 4.725 4.340 -0.000 0.000 0.280 223 R C -1.086 174.955 176.300 -0.431 0.000 1.061 223 R CA -1.019 54.899 56.100 -0.304 0.000 0.915 223 R CB 1.964 32.203 30.300 -0.101 0.000 1.210 223 R HN 0.582 nan 8.270 nan 0.000 0.442 224 R N 2.646 123.016 120.500 -0.216 0.000 2.254 224 R HA 0.398 4.737 4.340 -0.000 0.000 0.318 224 R C -0.211 176.061 176.300 -0.047 0.000 1.031 224 R CA -0.419 55.614 56.100 -0.112 0.000 0.905 224 R CB 0.995 31.316 30.300 0.034 0.000 1.050 224 R HN 0.465 nan 8.270 nan 0.000 0.456 225 I N 2.460 123.008 120.570 -0.037 0.000 2.306 225 I HA 0.154 4.324 4.170 -0.000 0.000 0.288 225 I C 0.488 176.606 176.117 0.002 0.000 1.036 225 I CA -0.122 61.168 61.300 -0.016 0.000 1.221 225 I CB 1.503 39.490 38.000 -0.023 0.000 1.385 225 I HN 0.503 nan 8.210 nan 0.000 0.472 226 T N 3.558 118.118 114.554 0.009 0.000 2.916 226 T HA 0.697 5.047 4.350 -0.000 0.000 0.292 226 T C 0.685 175.393 174.700 0.013 0.000 1.055 226 T CA 0.473 62.584 62.100 0.017 0.000 1.009 226 T CB 1.644 70.528 68.868 0.027 0.000 1.118 226 T HN 0.926 nan 8.240 nan 0.000 0.497 227 G N 2.718 111.526 108.800 0.014 0.000 2.660 227 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.321 227 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.321 227 G C 1.349 176.254 174.900 0.007 0.000 1.246 227 G CA 1.101 46.207 45.100 0.011 0.000 1.000 227 G HN 1.231 nan 8.290 nan 0.000 0.550 228 S N 0.804 116.509 115.700 0.007 0.000 2.382 228 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 228 S C 2.811 177.413 174.600 0.003 0.000 1.027 228 S CA 2.331 60.534 58.200 0.005 0.000 0.991 228 S CB -0.667 62.537 63.200 0.006 0.000 0.823 228 S HN 1.545 nan 8.310 nan 0.000 0.469 229 A N 1.447 124.269 122.820 0.004 0.000 1.902 229 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 229 A C 2.112 179.694 177.584 -0.002 0.000 1.181 229 A CA 1.321 53.359 52.037 0.002 0.000 0.623 229 A CB -0.694 18.308 19.000 0.004 0.000 0.818 229 A HN 0.405 nan 8.150 nan 0.000 0.443 230 L N -0.517 120.705 121.223 -0.002 0.000 2.083 230 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 230 L C 2.443 179.309 176.870 -0.007 0.000 1.083 230 L CA 2.560 57.396 54.840 -0.006 0.000 0.752 230 L CB -0.776 41.283 42.059 -0.001 0.000 0.899 230 L HN 0.498 nan 8.230 nan 0.000 0.433 231 Q N -0.591 119.207 119.800 -0.003 0.000 2.124 231 Q HA -0.139 4.200 4.340 -0.000 0.000 0.202 231 Q C 2.183 178.180 176.000 -0.006 0.000 0.977 231 Q CA 1.962 57.763 55.803 -0.004 0.000 0.850 231 Q CB -0.332 28.405 28.738 -0.001 0.000 0.901 231 Q HN 0.607 nan 8.270 nan 0.000 0.429 232 A N 0.016 122.832 122.820 -0.005 0.000 1.902 232 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 232 A C 2.027 179.605 177.584 -0.010 0.000 1.181 232 A CA 1.400 53.433 52.037 -0.006 0.000 0.623 232 A CB -0.756 18.242 19.000 -0.003 0.000 0.818 232 A HN 0.450 nan 8.150 nan 0.000 0.443 233 L N -0.654 120.561 121.223 -0.014 0.000 2.046 233 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 233 L C 2.535 179.390 176.870 -0.024 0.000 1.077 233 L CA 1.065 55.892 54.840 -0.023 0.000 0.747 233 L CB -0.663 41.377 42.059 -0.032 0.000 0.896 233 L HN 0.378 nan 8.230 nan 0.000 0.432 234 L N -0.863 120.348 121.223 -0.020 0.000 2.046 234 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 234 L C 1.448 178.308 176.870 -0.017 0.000 1.077 234 L CA 0.506 55.335 54.840 -0.019 0.000 0.747 234 L CB -0.514 41.536 42.059 -0.015 0.000 0.896 234 L HN 0.126 nan 8.230 nan 0.000 0.432 235 V N 0.000 119.906 119.914 -0.013 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 235 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556