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 2v48_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.889 174.900 -0.019 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 N N 0.602 119.290 118.700 -0.020 0.000 2.272 3 N HA 0.027 4.767 4.740 -0.000 0.000 0.228 3 N C 0.184 175.671 175.510 -0.038 0.000 1.206 3 N CA -0.045 52.988 53.050 -0.028 0.000 0.855 3 N CB -0.011 38.459 38.487 -0.028 0.000 1.248 3 N HN 0.146 nan 8.380 nan 0.000 0.476 4 K N 3.645 124.027 120.400 -0.031 0.000 4.546 4 K HA -0.155 4.164 4.320 -0.000 0.000 0.278 4 K C 0.956 177.512 176.600 -0.073 0.000 0.746 4 K CA 0.200 56.461 56.287 -0.042 0.000 0.826 4 K CB -0.808 31.675 32.500 -0.028 0.000 1.996 4 K HN 0.437 nan 8.250 nan 0.000 0.387 5 I N -0.479 120.020 120.570 -0.118 0.000 3.279 5 I HA -0.161 4.008 4.170 -0.000 0.000 0.294 5 I C 0.620 176.714 176.117 -0.040 0.000 1.263 5 I CA 0.453 61.682 61.300 -0.117 0.000 1.389 5 I CB 0.005 37.834 38.000 -0.284 0.000 1.329 5 I HN 0.585 nan 8.210 nan 0.000 0.594 6 H N 6.786 125.814 119.070 -0.071 0.000 3.015 6 H HA 0.186 4.742 4.556 -0.000 0.000 0.268 6 H C -1.542 173.812 175.328 0.044 0.000 1.113 6 H CA -1.577 54.465 56.048 -0.011 0.000 1.479 6 H CB 0.775 30.578 29.762 0.068 0.000 1.493 6 H HN 0.469 nan 8.280 nan 0.000 0.486 7 P HA -0.272 nan 4.420 nan 0.000 0.217 7 P C 1.403 178.803 177.300 0.166 0.000 1.151 7 P CA 1.060 64.261 63.100 0.168 0.000 0.849 7 P CB 0.470 32.177 31.700 0.011 0.000 0.787 8 I N 0.539 121.167 120.570 0.097 0.000 2.087 8 I HA -0.095 4.075 4.170 -0.000 0.000 0.231 8 I C 2.840 178.752 176.117 -0.343 0.000 1.058 8 I CA 1.997 63.223 61.300 -0.123 0.000 1.328 8 I CB -2.367 35.599 38.000 -0.056 0.000 1.079 8 I HN 0.024 nan 8.210 nan 0.000 0.397 9 G N 0.251 108.594 108.800 -0.762 0.000 2.605 9 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.222 9 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.222 9 G C 1.597 176.402 174.900 -0.159 0.000 1.092 9 G CA 0.715 45.564 45.100 -0.419 0.000 0.730 9 G HN 0.290 nan 8.290 nan 0.000 0.588 10 F N 1.692 121.494 119.950 -0.247 0.000 2.053 10 F HA 0.100 4.627 4.527 -0.000 0.000 0.292 10 F C 2.640 178.351 175.800 -0.148 0.000 1.125 10 F CA 0.979 58.892 58.000 -0.146 0.000 1.193 10 F CB -0.281 38.663 39.000 -0.093 0.000 0.996 10 F HN -0.051 nan 8.300 nan 0.000 0.470 11 R N 0.933 121.284 120.500 -0.248 0.000 2.159 11 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 11 R C 2.264 178.363 176.300 -0.335 0.000 1.131 11 R CA 0.767 56.667 56.100 -0.332 0.000 0.982 11 R CB -1.460 28.746 30.300 -0.156 0.000 0.868 11 R HN 0.405 nan 8.270 nan 0.000 0.453 12 L N -0.166 120.847 121.223 -0.350 0.000 2.403 12 L HA -0.355 3.985 4.340 -0.000 0.000 0.237 12 L C 1.969 178.473 176.870 -0.610 0.000 1.138 12 L CA 2.777 57.307 54.840 -0.517 0.000 0.841 12 L CB -1.694 40.090 42.059 -0.459 0.000 0.979 12 L HN 0.394 nan 8.230 nan 0.000 0.435 13 G N -1.252 107.323 108.800 -0.376 0.000 2.404 13 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.213 13 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.213 13 G C 0.974 175.817 174.900 -0.095 0.000 1.189 13 G CA 0.521 45.522 45.100 -0.165 0.000 0.796 13 G HN 0.417 nan 8.290 nan 0.000 0.532 14 I N -0.074 120.411 120.570 -0.142 0.000 2.764 14 I HA 0.265 4.435 4.170 -0.000 0.000 0.294 14 I C 1.516 177.571 176.117 -0.103 0.000 1.045 14 I CA 0.435 61.675 61.300 -0.101 0.000 1.340 14 I CB 1.125 39.050 38.000 -0.126 0.000 1.436 14 I HN 0.434 nan 8.210 nan 0.000 0.567 15 T N 2.510 117.032 114.554 -0.052 0.000 13.157 15 T HA -0.329 4.020 4.350 -0.000 0.000 0.419 15 T C 0.472 175.153 174.700 -0.031 0.000 1.441 15 T CA 1.777 63.856 62.100 -0.035 0.000 2.364 15 T CB -0.917 67.925 68.868 -0.042 0.000 2.813 15 T HN 0.735 nan 8.240 nan 0.000 0.644 16 R N 3.630 124.082 120.500 -0.079 0.000 2.490 16 R HA 0.473 4.813 4.340 -0.000 0.000 0.278 16 R C -1.475 174.774 176.300 -0.085 0.000 1.069 16 R CA -0.147 55.901 56.100 -0.086 0.000 1.080 16 R CB 0.444 30.659 30.300 -0.142 0.000 1.030 16 R HN 0.389 nan 8.270 nan 0.000 0.491 17 D N 3.143 123.553 120.400 0.017 0.000 2.492 17 D HA 0.180 4.819 4.640 -0.000 0.000 0.248 17 D C -0.219 176.223 176.300 0.236 0.000 1.101 17 D CA -0.160 53.968 54.000 0.215 0.000 0.840 17 D CB 0.540 41.474 40.800 0.222 0.000 1.209 17 D HN 0.366 nan 8.370 nan 0.000 0.524 18 W N 1.425 122.703 121.300 -0.038 0.000 2.711 18 W HA -0.150 4.510 4.660 -0.000 0.000 0.323 18 W C 1.662 178.157 176.519 -0.040 0.000 1.012 18 W CA 0.311 57.624 57.345 -0.054 0.000 1.223 18 W CB 0.399 29.802 29.460 -0.096 0.000 1.120 18 W HN 0.623 nan 8.180 nan 0.000 0.550 19 E N 0.982 121.276 120.200 0.156 0.000 2.409 19 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 19 E C -0.067 176.608 176.600 0.124 0.000 1.024 19 E CA 0.770 57.228 56.400 0.097 0.000 0.861 19 E CB 0.204 29.936 29.700 0.053 0.000 0.788 19 E HN 0.162 nan 8.360 nan 0.000 0.521 20 S N 0.128 115.904 115.700 0.126 0.000 2.775 20 S HA 0.288 4.758 4.470 -0.000 0.000 0.277 20 S C -1.085 173.384 174.600 -0.218 0.000 1.156 20 S CA -0.857 57.379 58.200 0.061 0.000 1.081 20 S CB 1.141 64.403 63.200 0.102 0.000 1.054 20 S HN 0.221 nan 8.310 nan 0.000 0.482 21 R N 2.438 122.865 120.500 -0.121 0.000 2.358 21 R HA 0.668 5.008 4.340 -0.000 0.000 0.309 21 R C -1.158 175.101 176.300 -0.068 0.000 1.026 21 R CA -0.765 55.188 56.100 -0.246 0.000 0.909 21 R CB 0.878 31.119 30.300 -0.098 0.000 1.153 21 R HN 0.673 nan 8.270 nan 0.000 0.515 22 W N 2.329 123.621 121.300 -0.013 0.000 3.479 22 W HA 0.269 4.929 4.660 -0.000 0.000 0.304 22 W C -1.964 174.591 176.519 0.060 0.000 1.243 22 W CA -1.612 55.751 57.345 0.029 0.000 1.202 22 W CB 0.156 29.631 29.460 0.024 0.000 1.346 22 W HN 0.385 nan 8.180 nan 0.000 0.539 23 Y N 2.579 123.041 120.300 0.269 0.000 2.304 23 Y HA 0.570 5.120 4.550 -0.000 0.000 0.327 23 Y C -0.414 175.699 175.900 0.356 0.000 1.209 23 Y CA 0.164 58.386 58.100 0.203 0.000 1.299 23 Y CB 1.275 39.785 38.460 0.083 0.000 1.249 23 Y HN 0.572 nan 8.280 nan 0.000 0.519 24 A N 3.844 126.383 122.820 -0.469 0.000 2.437 24 A HA 0.557 4.877 4.320 -0.000 0.000 0.293 24 A C -0.368 177.042 177.584 -0.290 0.000 1.038 24 A CA -0.319 51.695 52.037 -0.038 0.000 0.708 24 A CB 0.422 19.688 19.000 0.443 0.000 1.251 24 A HN 1.140 nan 8.150 nan 0.000 0.409 25 G N 1.630 110.444 108.800 0.023 0.000 2.305 25 G HA2 0.293 4.253 3.960 -0.000 0.000 0.243 25 G HA3 0.293 4.253 3.960 -0.000 0.000 0.243 25 G C 0.919 175.835 174.900 0.025 0.000 1.288 25 G CA 0.296 45.448 45.100 0.086 0.000 0.901 25 G HN 1.163 nan 8.290 nan 0.000 0.516 26 K N 2.179 122.566 120.400 -0.021 0.000 2.163 26 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 26 K C 1.962 178.584 176.600 0.036 0.000 1.048 26 K CA 1.516 57.783 56.287 -0.034 0.000 0.928 26 K CB -0.066 32.413 32.500 -0.035 0.000 0.716 26 K HN 0.366 nan 8.250 nan 0.000 0.459 27 K N 0.856 121.293 120.400 0.063 0.000 2.009 27 K HA -0.091 4.229 4.320 -0.000 0.000 0.210 27 K C 0.503 177.180 176.600 0.128 0.000 1.049 27 K CA 1.466 57.806 56.287 0.087 0.000 0.929 27 K CB -0.011 32.543 32.500 0.089 0.000 0.714 27 K HN 0.469 nan 8.250 nan 0.000 0.440 28 Q N -1.018 118.871 119.800 0.147 0.000 2.381 28 Q HA 0.137 4.477 4.340 -0.000 0.000 0.263 28 Q C -0.692 175.422 176.000 0.191 0.000 1.030 28 Q CA -0.202 55.721 55.803 0.199 0.000 0.772 28 Q CB 1.436 30.305 28.738 0.218 0.000 1.232 28 Q HN 0.203 nan 8.270 nan 0.000 0.476 29 Y N 2.055 122.335 120.300 -0.033 0.000 2.557 29 Y HA 0.140 4.690 4.550 -0.000 0.000 0.275 29 Y C 1.753 177.658 175.900 0.009 0.000 1.163 29 Y CA 0.250 58.361 58.100 0.017 0.000 1.086 29 Y CB 0.500 38.931 38.460 -0.049 0.000 1.338 29 Y HN 0.462 nan 8.280 nan 0.000 0.534 30 R N -0.256 120.165 120.500 -0.132 0.000 2.090 30 R HA -0.109 4.231 4.340 -0.000 0.000 0.228 30 R C 1.553 177.717 176.300 -0.227 0.000 1.110 30 R CA 1.929 57.890 56.100 -0.231 0.000 0.973 30 R CB -0.301 29.826 30.300 -0.288 0.000 0.869 30 R HN 0.395 nan 8.270 nan 0.000 0.440 31 H N 0.410 119.477 119.070 -0.005 0.000 2.395 31 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 31 H C 2.107 177.388 175.328 -0.078 0.000 1.070 31 H CA 1.124 57.154 56.048 -0.030 0.000 1.356 31 H CB -0.184 29.565 29.762 -0.021 0.000 1.401 31 H HN 0.239 nan 8.280 nan 0.000 0.524 32 L N 0.469 121.683 121.223 -0.015 0.000 2.376 32 L HA -0.115 4.225 4.340 -0.000 0.000 0.219 32 L C 2.211 178.960 176.870 -0.202 0.000 1.133 32 L CA 0.245 54.952 54.840 -0.222 0.000 0.816 32 L CB 0.022 41.903 42.059 -0.296 0.000 0.933 32 L HN 0.131 nan 8.230 nan 0.000 0.449 33 L N -0.812 120.408 121.223 -0.006 0.000 2.189 33 L HA -0.071 4.269 4.340 -0.000 0.000 0.199 33 L C 2.111 179.005 176.870 0.040 0.000 1.074 33 L CA 1.279 56.180 54.840 0.102 0.000 0.783 33 L CB -0.446 41.550 42.059 -0.105 0.000 0.955 33 L HN 0.066 nan 8.230 nan 0.000 0.460 34 L N -0.179 121.044 121.223 0.001 0.000 1.997 34 L HA -0.301 4.039 4.340 -0.000 0.000 0.216 34 L C 2.533 179.410 176.870 0.011 0.000 1.074 34 L CA 2.309 57.157 54.840 0.013 0.000 0.763 34 L CB -0.362 41.712 42.059 0.025 0.000 0.890 34 L HN 0.580 nan 8.230 nan 0.000 0.434 35 E N -0.393 119.802 120.200 -0.009 0.000 2.077 35 E HA -0.332 4.018 4.350 -0.000 0.000 0.193 35 E C 1.867 178.449 176.600 -0.030 0.000 0.989 35 E CA 1.609 57.990 56.400 -0.033 0.000 0.800 35 E CB -0.175 29.482 29.700 -0.072 0.000 0.746 35 E HN 0.590 nan 8.360 nan 0.000 0.452 36 D N -0.280 120.104 120.400 -0.025 0.000 2.182 36 D HA -0.203 4.437 4.640 -0.000 0.000 0.201 36 D C 1.880 178.228 176.300 0.081 0.000 0.986 36 D CA 1.134 55.166 54.000 0.053 0.000 0.847 36 D CB 0.018 40.987 40.800 0.281 0.000 0.942 36 D HN 0.117 nan 8.370 nan 0.000 0.467 37 Q N 0.296 120.134 119.800 0.063 0.000 1.984 37 Q HA -0.012 4.328 4.340 -0.000 0.000 0.196 37 Q C 2.233 178.252 176.000 0.032 0.000 0.975 37 Q CA 1.874 57.708 55.803 0.051 0.000 0.827 37 Q CB -0.424 28.339 28.738 0.042 0.000 0.894 37 Q HN 0.471 nan 8.270 nan 0.000 0.438 38 R N 0.072 120.584 120.500 0.020 0.000 2.244 38 R HA -0.188 4.152 4.340 -0.000 0.000 0.252 38 R C 1.931 178.237 176.300 0.010 0.000 1.177 38 R CA 1.677 57.784 56.100 0.012 0.000 1.004 38 R CB -0.974 29.329 30.300 0.006 0.000 0.873 38 R HN 0.271 nan 8.270 nan 0.000 0.469 39 I N 1.065 121.642 120.570 0.013 0.000 2.090 39 I HA -0.242 3.928 4.170 -0.000 0.000 0.236 39 I C 2.719 178.848 176.117 0.019 0.000 1.064 39 I CA 1.524 62.832 61.300 0.012 0.000 1.324 39 I CB -0.375 37.634 38.000 0.016 0.000 1.044 39 I HN 0.160 nan 8.210 nan 0.000 0.399 40 R N 0.825 121.341 120.500 0.027 0.000 2.136 40 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 40 R C 2.288 178.598 176.300 0.017 0.000 1.131 40 R CA 1.827 57.942 56.100 0.026 0.000 0.937 40 R CB -1.328 28.990 30.300 0.030 0.000 0.863 40 R HN 0.550 nan 8.270 nan 0.000 0.435 41 G N 1.901 110.709 108.800 0.013 0.000 2.863 41 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.217 41 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.217 41 G C 1.289 176.192 174.900 0.006 0.000 1.315 41 G CA 1.202 46.305 45.100 0.005 0.000 0.796 41 G HN 0.286 nan 8.290 nan 0.000 0.669 42 L N 0.504 121.731 121.223 0.007 0.000 2.085 42 L HA -0.142 4.198 4.340 -0.000 0.000 0.218 42 L C 2.695 179.574 176.870 0.014 0.000 1.080 42 L CA 1.855 56.700 54.840 0.008 0.000 0.776 42 L CB -0.625 41.438 42.059 0.006 0.000 0.891 42 L HN 0.387 nan 8.230 nan 0.000 0.437 43 L N -0.801 120.433 121.223 0.017 0.000 1.925 43 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 43 L C 2.541 179.430 176.870 0.032 0.000 1.082 43 L CA 1.847 56.701 54.840 0.024 0.000 0.764 43 L CB -0.491 41.583 42.059 0.025 0.000 0.887 43 L HN 0.321 nan 8.230 nan 0.000 0.432 44 E N -0.245 119.973 120.200 0.031 0.000 2.208 44 E HA -0.317 4.032 4.350 -0.000 0.000 0.202 44 E C 1.980 178.614 176.600 0.055 0.000 1.014 44 E CA 1.596 58.021 56.400 0.041 0.000 0.819 44 E CB -0.101 29.608 29.700 0.015 0.000 0.735 44 E HN 0.477 nan 8.360 nan 0.000 0.469 45 K N 1.063 121.481 120.400 0.030 0.000 1.964 45 K HA -0.130 4.190 4.320 -0.000 0.000 0.218 45 K C 0.856 177.496 176.600 0.067 0.000 1.043 45 K CA 1.184 57.489 56.287 0.030 0.000 0.966 45 K CB -0.180 32.327 32.500 0.011 0.000 0.739 45 K HN 0.072 nan 8.250 nan 0.000 0.443 46 E N 1.094 121.322 120.200 0.046 0.000 2.148 46 E HA 0.047 4.397 4.350 -0.000 0.000 0.308 46 E C 0.129 176.755 176.600 0.044 0.000 1.278 46 E CA 0.004 56.430 56.400 0.043 0.000 1.368 46 E CB 0.243 29.958 29.700 0.026 0.000 1.229 46 E HN 0.193 nan 8.360 nan 0.000 0.494 47 L N -0.143 121.120 121.223 0.067 0.000 3.760 47 L HA -0.001 4.339 4.340 -0.000 0.000 0.405 47 L C 0.949 177.862 176.870 0.073 0.000 0.943 47 L CA 0.104 54.976 54.840 0.054 0.000 1.739 47 L CB -0.357 41.734 42.059 0.053 0.000 2.459 47 L HN 0.300 nan 8.230 nan 0.000 0.586 48 Y N 1.339 121.627 120.300 -0.020 0.000 2.298 48 Y HA -0.193 4.357 4.550 -0.000 0.000 0.287 48 Y C 2.238 178.122 175.900 -0.028 0.000 1.164 48 Y CA 1.916 59.999 58.100 -0.028 0.000 1.229 48 Y CB -0.535 37.904 38.460 -0.035 0.000 0.977 48 Y HN 0.323 nan 8.280 nan 0.000 0.538 49 S N 0.712 116.340 115.700 -0.120 0.000 2.389 49 S HA -0.382 4.088 4.470 -0.000 0.000 0.229 49 S C 2.307 176.762 174.600 -0.241 0.000 1.048 49 S CA 2.041 60.124 58.200 -0.195 0.000 1.117 49 S CB -1.257 61.900 63.200 -0.071 0.000 1.020 49 S HN 0.674 nan 8.310 nan 0.000 0.430 50 A N 0.614 123.350 122.820 -0.141 0.000 2.015 50 A HA 0.381 4.701 4.320 -0.000 0.000 0.219 50 A C 1.453 178.949 177.584 -0.146 0.000 1.163 50 A CA 1.061 53.029 52.037 -0.115 0.000 0.646 50 A CB -1.111 17.856 19.000 -0.055 0.000 0.806 50 A HN 1.474 nan 8.150 nan 0.000 0.448 51 G N -0.188 108.504 108.800 -0.180 0.000 2.738 51 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.262 51 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.262 51 G C 0.113 174.990 174.900 -0.037 0.000 1.032 51 G CA 0.086 45.095 45.100 -0.152 0.000 1.278 51 G HN 1.227 nan 8.290 nan 0.000 0.537 52 L N 0.117 121.349 121.223 0.015 0.000 2.491 52 L HA 0.711 5.051 4.340 -0.000 0.000 0.158 52 L C 1.620 178.501 176.870 0.019 0.000 1.029 52 L CA 0.513 55.368 54.840 0.024 0.000 1.656 52 L CB 0.033 42.112 42.059 0.034 0.000 2.075 52 L HN 1.663 nan 8.230 nan 0.000 0.484 53 A N -1.072 121.751 122.820 0.006 0.000 2.378 53 A HA 0.384 4.704 4.320 -0.000 0.000 0.220 53 A C 0.141 177.693 177.584 -0.053 0.000 2.858 53 A CA 0.025 52.055 52.037 -0.012 0.000 1.613 53 A CB -0.356 18.647 19.000 0.005 0.000 0.255 53 A HN 0.752 nan 8.150 nan 0.000 0.587 54 R N -1.507 118.947 120.500 -0.077 0.000 3.652 54 R HA 0.372 4.712 4.340 -0.000 0.000 0.274 54 R C -2.306 173.915 176.300 -0.132 0.000 0.967 54 R CA -0.040 55.977 56.100 -0.139 0.000 0.907 54 R CB 0.519 30.650 30.300 -0.282 0.000 1.311 54 R HN 0.440 nan 8.270 nan 0.000 0.552 55 V N 2.744 122.601 119.914 -0.095 0.000 2.763 55 V HA 0.151 4.271 4.120 -0.000 0.000 0.257 55 V C -0.610 175.488 176.094 0.006 0.000 0.906 55 V CA -0.680 61.600 62.300 -0.032 0.000 0.894 55 V CB 1.048 32.877 31.823 0.010 0.000 1.052 55 V HN 0.796 nan 8.190 nan 0.000 0.491 56 D N 3.067 123.468 120.400 0.002 0.000 2.378 56 D HA 0.425 5.065 4.640 -0.000 0.000 0.238 56 D C -0.381 175.991 176.300 0.119 0.000 1.180 56 D CA 0.563 54.607 54.000 0.074 0.000 0.895 56 D CB 0.796 41.662 40.800 0.109 0.000 1.192 56 D HN 0.443 nan 8.370 nan 0.000 0.438 57 I N 1.589 122.264 120.570 0.174 0.000 2.667 57 I HA 0.213 4.383 4.170 -0.000 0.000 0.288 57 I C -0.573 175.754 176.117 0.351 0.000 1.267 57 I CA -0.537 60.896 61.300 0.223 0.000 1.055 57 I CB 1.796 39.949 38.000 0.254 0.000 1.294 57 I HN 0.446 nan 8.210 nan 0.000 0.429 58 E N 5.294 125.650 120.200 0.259 0.000 2.378 58 E HA 0.727 5.077 4.350 -0.000 0.000 0.265 58 E C -1.036 175.641 176.600 0.129 0.000 0.932 58 E CA -0.912 55.674 56.400 0.310 0.000 0.795 58 E CB 3.069 32.889 29.700 0.199 0.000 1.296 58 E HN 0.453 nan 8.360 nan 0.000 0.438 59 R N -0.486 120.097 120.500 0.139 0.000 3.015 59 R HA 0.788 5.128 4.340 -0.000 0.000 0.258 59 R C -0.483 175.857 176.300 0.066 0.000 1.172 59 R CA -0.262 55.838 56.100 0.000 0.000 1.003 59 R CB 1.242 31.424 30.300 -0.197 0.000 1.326 59 R HN 0.518 nan 8.270 nan 0.000 0.449 60 A N -0.591 122.248 122.820 0.033 0.000 1.475 60 A HA 0.547 4.866 4.320 -0.000 0.000 0.201 60 A C -1.053 176.551 177.584 0.034 0.000 1.981 60 A CA 0.614 52.682 52.037 0.052 0.000 1.612 60 A CB 0.468 19.490 19.000 0.037 0.000 1.532 60 A HN 0.920 nan 8.150 nan 0.000 0.294 61 A N 0.209 123.029 122.820 0.001 0.000 1.677 61 A HA 0.502 4.822 4.320 -0.000 0.000 0.266 61 A C -0.656 176.912 177.584 -0.027 0.000 1.270 61 A CA 0.306 52.339 52.037 -0.007 0.000 0.989 61 A CB -0.956 18.050 19.000 0.009 0.000 1.101 61 A HN 1.098 nan 8.150 nan 0.000 0.456 62 D N 1.056 121.423 120.400 -0.054 0.000 2.897 62 D HA -0.110 4.530 4.640 -0.000 0.000 0.250 62 D C -0.225 176.044 176.300 -0.053 0.000 1.086 62 D CA 1.925 55.890 54.000 -0.059 0.000 0.799 62 D CB -1.034 39.742 40.800 -0.040 0.000 1.043 62 D HN 1.100 nan 8.370 nan 0.000 0.427 63 N N -1.720 116.938 118.700 -0.069 0.000 2.928 63 N HA 0.475 5.215 4.740 -0.000 0.000 0.247 63 N C -1.501 173.969 175.510 -0.067 0.000 1.141 63 N CA -0.797 52.223 53.050 -0.050 0.000 0.977 63 N CB 1.139 39.612 38.487 -0.024 0.000 1.663 63 N HN -0.014 nan 8.380 nan 0.000 0.509 64 V N 0.373 120.259 119.914 -0.046 0.000 2.569 64 V HA 0.609 4.729 4.120 -0.000 0.000 0.301 64 V C 1.381 177.480 176.094 0.008 0.000 1.044 64 V CA -0.360 61.917 62.300 -0.038 0.000 0.874 64 V CB 0.993 32.778 31.823 -0.063 0.000 1.002 64 V HN 1.000 nan 8.190 nan 0.000 0.424 65 A N 3.623 126.468 122.820 0.042 0.000 1.873 65 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 65 A C 1.427 179.046 177.584 0.059 0.000 1.193 65 A CA 1.807 53.881 52.037 0.061 0.000 0.629 65 A CB -0.443 18.613 19.000 0.093 0.000 0.826 65 A HN 1.774 nan 8.150 nan 0.000 0.447 66 V N 0.637 120.591 119.914 0.068 0.000 5.359 66 V HA -0.226 3.894 4.120 -0.000 0.000 0.278 66 V C 0.532 176.669 176.094 0.072 0.000 0.622 66 V CA 1.008 63.346 62.300 0.063 0.000 0.649 66 V CB -3.011 28.834 31.823 0.038 0.000 0.408 66 V HN 0.630 nan 8.190 nan 0.000 0.918 67 T N 0.511 115.124 114.554 0.099 0.000 2.904 67 T HA 0.569 4.919 4.350 -0.000 0.000 0.290 67 T C 0.096 174.889 174.700 0.155 0.000 1.018 67 T CA -0.316 61.861 62.100 0.128 0.000 1.075 67 T CB 2.111 71.079 68.868 0.168 0.000 0.986 67 T HN 0.320 nan 8.240 nan 0.000 0.523 68 V N 3.275 123.301 119.914 0.186 0.000 2.524 68 V HA 0.269 4.389 4.120 -0.000 0.000 0.297 68 V C -0.564 175.695 176.094 0.275 0.000 1.035 68 V CA -0.948 61.457 62.300 0.174 0.000 0.867 68 V CB 1.242 33.118 31.823 0.088 0.000 1.004 68 V HN 0.940 nan 8.190 nan 0.000 0.426 69 H N 3.347 122.429 119.070 0.021 0.000 2.604 69 H HA 0.709 5.265 4.556 -0.000 0.000 0.306 69 H C -0.731 174.602 175.328 0.009 0.000 1.075 69 H CA -0.775 55.282 56.048 0.015 0.000 1.357 69 H CB 1.846 31.618 29.762 0.017 0.000 1.426 69 H HN 0.418 nan 8.280 nan 0.000 0.470 70 V N 1.462 121.447 119.914 0.117 0.000 2.925 70 V HA 0.254 4.374 4.120 -0.000 0.000 0.311 70 V C 0.681 176.794 176.094 0.032 0.000 1.104 70 V CA -0.666 61.668 62.300 0.057 0.000 0.954 70 V CB 1.833 33.675 31.823 0.032 0.000 1.022 70 V HN 0.921 nan 8.190 nan 0.000 0.427 71 A N 2.326 125.154 122.820 0.013 0.000 2.119 71 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 71 A C 0.899 178.477 177.584 -0.009 0.000 1.152 71 A CA 0.956 52.994 52.037 0.002 0.000 0.708 71 A CB -0.007 18.990 19.000 -0.006 0.000 0.805 71 A HN 0.657 nan 8.150 nan 0.000 0.460 72 K N 0.047 120.439 120.400 -0.013 0.000 2.668 72 K HA 0.286 4.606 4.320 -0.000 0.000 0.246 72 K C -2.484 174.106 176.600 -0.016 0.000 0.976 72 K CA -1.561 54.714 56.287 -0.019 0.000 0.902 72 K CB 2.092 34.572 32.500 -0.032 0.000 1.172 72 K HN -0.021 nan 8.250 nan 0.000 0.452 73 P HA -0.004 nan 4.420 nan 0.000 0.240 73 P C 1.232 178.526 177.300 -0.010 0.000 1.190 73 P CA 0.412 63.508 63.100 -0.007 0.000 0.781 73 P CB 0.372 32.069 31.700 -0.004 0.000 0.931 74 G N 0.992 109.783 108.800 -0.014 0.000 2.785 74 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.225 74 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.225 74 G C 1.326 176.217 174.900 -0.014 0.000 1.093 74 G CA 1.466 46.557 45.100 -0.015 0.000 0.740 74 G HN 0.341 nan 8.290 nan 0.000 0.629 75 V N -0.036 119.869 119.914 -0.015 0.000 3.485 75 V HA 0.020 4.140 4.120 -0.000 0.000 0.280 75 V C 2.555 178.645 176.094 -0.006 0.000 1.495 75 V CA 0.647 62.940 62.300 -0.012 0.000 1.018 75 V CB 0.653 32.465 31.823 -0.018 0.000 0.818 75 V HN 0.350 nan 8.190 nan 0.000 0.436 76 V N 0.127 120.039 119.914 -0.004 0.000 2.252 76 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 76 V C 2.010 178.107 176.094 0.004 0.000 1.056 76 V CA 2.642 64.944 62.300 0.003 0.000 1.022 76 V CB -0.763 31.065 31.823 0.008 0.000 0.641 76 V HN 0.469 nan 8.190 nan 0.000 0.445 77 I N 0.496 121.068 120.570 0.002 0.000 2.400 77 I HA 0.483 4.653 4.170 -0.000 0.000 0.248 77 I C 1.650 177.767 176.117 0.000 0.000 1.109 77 I CA 0.965 62.266 61.300 0.002 0.000 1.425 77 I CB -0.696 37.305 38.000 0.000 0.000 1.094 77 I HN 0.721 nan 8.210 nan 0.000 0.425 78 G N 1.905 110.703 108.800 -0.002 0.000 2.460 78 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.207 78 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.207 78 G C -0.448 174.449 174.900 -0.004 0.000 1.170 78 G CA -0.343 44.755 45.100 -0.003 0.000 1.151 78 G HN 0.414 nan 8.290 nan 0.000 0.575 79 R N 0.792 121.290 120.500 -0.004 0.000 2.346 79 R HA 0.574 4.914 4.340 -0.000 0.000 0.309 79 R C 1.159 177.457 176.300 -0.003 0.000 1.119 79 R CA 0.405 56.502 56.100 -0.004 0.000 1.112 79 R CB 0.758 31.056 30.300 -0.004 0.000 1.132 79 R HN 2.534 nan 8.270 nan 0.000 0.538 80 G N 1.794 110.592 108.800 -0.003 0.000 2.708 80 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.229 80 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.229 80 G C 0.456 175.354 174.900 -0.002 0.000 1.236 80 G CA -0.074 45.025 45.100 -0.003 0.000 0.749 80 G HN 1.291 nan 8.290 nan 0.000 0.515 81 G N -0.923 107.876 108.800 -0.002 0.000 3.391 81 G HA2 0.569 4.529 3.960 -0.000 0.000 0.257 81 G HA3 0.569 4.529 3.960 -0.000 0.000 0.257 81 G C -0.297 174.602 174.900 -0.001 0.000 3.853 81 G CA 0.884 45.984 45.100 -0.001 0.000 0.453 81 G HN 0.533 nan 8.290 nan 0.000 0.287 82 E N -0.099 120.101 120.200 -0.000 0.000 2.661 82 E HA 0.079 4.429 4.350 -0.000 0.000 0.202 82 E C 2.088 178.688 176.600 0.001 0.000 0.911 82 E CA -0.367 56.033 56.400 -0.000 0.000 1.581 82 E CB 0.654 30.353 29.700 -0.001 0.000 1.667 82 E HN 0.239 nan 8.360 nan 0.000 0.911 83 R N 2.066 122.566 120.500 0.001 0.000 2.070 83 R HA 0.041 4.381 4.340 -0.000 0.000 0.227 83 R C 2.265 178.567 176.300 0.004 0.000 1.147 83 R CA 1.451 57.553 56.100 0.002 0.000 0.924 83 R CB -0.825 29.477 30.300 0.002 0.000 0.827 83 R HN 0.180 nan 8.270 nan 0.000 0.431 84 I N 0.464 121.037 120.570 0.004 0.000 2.229 84 I HA -0.419 3.751 4.170 -0.000 0.000 0.250 84 I C 1.785 177.905 176.117 0.004 0.000 1.096 84 I CA 1.652 62.955 61.300 0.006 0.000 1.358 84 I CB -0.061 37.943 38.000 0.006 0.000 1.047 84 I HN 0.142 nan 8.210 nan 0.000 0.422 85 R N 0.632 121.134 120.500 0.002 0.000 2.075 85 R HA -0.164 4.176 4.340 -0.000 0.000 0.230 85 R C 2.276 178.577 176.300 0.001 0.000 1.140 85 R CA 2.352 58.453 56.100 0.001 0.000 0.928 85 R CB -1.291 29.009 30.300 0.000 0.000 0.834 85 R HN 0.565 nan 8.270 nan 0.000 0.429 86 V N -0.783 119.132 119.914 0.001 0.000 2.594 86 V HA -0.169 3.951 4.120 -0.000 0.000 0.253 86 V C 1.999 178.095 176.094 0.002 0.000 1.069 86 V CA 1.632 63.933 62.300 0.001 0.000 1.082 86 V CB -0.760 31.064 31.823 0.001 0.000 0.680 86 V HN 0.203 nan 8.190 nan 0.000 0.469 87 L N -0.074 121.151 121.223 0.004 0.000 1.961 87 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 87 L C 3.149 180.021 176.870 0.004 0.000 1.072 87 L CA 2.334 57.177 54.840 0.005 0.000 0.749 87 L CB -0.730 41.334 42.059 0.008 0.000 0.889 87 L HN 0.188 nan 8.230 nan 0.000 0.432 88 R N -0.103 120.399 120.500 0.003 0.000 2.154 88 R HA -0.255 4.085 4.340 -0.000 0.000 0.248 88 R C 2.150 178.449 176.300 -0.002 0.000 1.155 88 R CA 1.751 57.852 56.100 0.001 0.000 0.979 88 R CB -0.407 29.893 30.300 0.001 0.000 0.869 88 R HN 0.376 nan 8.270 nan 0.000 0.452 89 E N 1.482 121.681 120.200 -0.002 0.000 2.007 89 E HA -0.201 4.148 4.350 -0.000 0.000 0.194 89 E C 1.707 178.305 176.600 -0.004 0.000 0.999 89 E CA 1.709 58.107 56.400 -0.003 0.000 0.811 89 E CB -0.144 29.555 29.700 -0.002 0.000 0.762 89 E HN 0.177 nan 8.360 nan 0.000 0.450 90 E N 0.867 121.066 120.200 -0.002 0.000 2.113 90 E HA -0.251 4.099 4.350 -0.000 0.000 0.210 90 E C 2.427 179.025 176.600 -0.004 0.000 1.040 90 E CA 1.675 58.075 56.400 -0.001 0.000 0.847 90 E CB -0.792 28.910 29.700 0.002 0.000 0.755 90 E HN 0.404 nan 8.360 nan 0.000 0.459 91 L N 0.437 121.658 121.223 -0.004 0.000 1.989 91 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 91 L C 2.627 179.488 176.870 -0.014 0.000 1.071 91 L CA 1.540 56.376 54.840 -0.008 0.000 0.749 91 L CB -0.636 41.419 42.059 -0.006 0.000 0.890 91 L HN 0.112 nan 8.230 nan 0.000 0.431 92 A N -0.431 122.381 122.820 -0.014 0.000 2.066 92 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 92 A C 2.276 179.850 177.584 -0.015 0.000 1.157 92 A CA 1.057 53.084 52.037 -0.017 0.000 0.670 92 A CB -0.430 18.561 19.000 -0.015 0.000 0.804 92 A HN 0.326 nan 8.150 nan 0.000 0.453 93 K N -0.256 120.137 120.400 -0.011 0.000 2.520 93 K HA -0.112 4.208 4.320 -0.000 0.000 0.197 93 K C 1.232 177.825 176.600 -0.012 0.000 1.043 93 K CA 1.566 57.847 56.287 -0.010 0.000 0.944 93 K CB -0.215 32.281 32.500 -0.007 0.000 0.770 93 K HN 0.612 nan 8.250 nan 0.000 0.480 94 L N -4.780 116.434 121.223 -0.015 0.000 2.658 94 L HA 0.293 4.633 4.340 -0.000 0.000 0.222 94 L C 0.167 177.023 176.870 -0.024 0.000 1.033 94 L CA -0.351 54.479 54.840 -0.017 0.000 0.949 94 L CB 0.228 42.278 42.059 -0.014 0.000 1.698 94 L HN -0.325 nan 8.230 nan 0.000 0.498 95 T N 2.046 116.583 114.554 -0.029 0.000 2.782 95 T HA 0.403 4.753 4.350 -0.000 0.000 0.298 95 T C 1.319 175.996 174.700 -0.037 0.000 0.944 95 T CA 0.282 62.358 62.100 -0.040 0.000 1.001 95 T CB 0.926 69.765 68.868 -0.049 0.000 0.932 95 T HN 0.474 nan 8.240 nan 0.000 0.524 96 G N 3.491 112.268 108.800 -0.038 0.000 2.537 96 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.220 96 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.220 96 G C 0.692 175.570 174.900 -0.036 0.000 1.111 96 G CA 0.506 45.586 45.100 -0.034 0.000 0.748 96 G HN 0.505 nan 8.290 nan 0.000 0.564 97 K N 0.033 120.406 120.400 -0.045 0.000 2.117 97 K HA 0.124 4.444 4.320 -0.000 0.000 0.240 97 K C 0.093 176.670 176.600 -0.039 0.000 1.031 97 K CA -0.739 55.520 56.287 -0.047 0.000 0.909 97 K CB 0.385 32.844 32.500 -0.068 0.000 1.097 97 K HN -0.012 nan 8.250 nan 0.000 0.492 98 N N 1.962 120.641 118.700 -0.036 0.000 2.508 98 N HA 0.015 4.755 4.740 -0.000 0.000 0.253 98 N C -0.903 174.589 175.510 -0.029 0.000 1.145 98 N CA -0.237 52.797 53.050 -0.027 0.000 0.973 98 N CB 0.275 38.750 38.487 -0.021 0.000 1.305 98 N HN 0.377 nan 8.380 nan 0.000 0.506 99 V N 2.023 121.922 119.914 -0.026 0.000 2.387 99 V HA 0.556 4.676 4.120 -0.000 0.000 0.260 99 V C 1.013 177.100 176.094 -0.011 0.000 1.054 99 V CA -1.243 61.042 62.300 -0.024 0.000 0.967 99 V CB -0.302 31.507 31.823 -0.023 0.000 1.036 99 V HN 0.552 nan 8.190 nan 0.000 0.481 100 A N 5.115 127.931 122.820 -0.007 0.000 2.310 100 A HA 0.736 5.056 4.320 -0.000 0.000 0.260 100 A C 0.111 177.700 177.584 0.008 0.000 1.112 100 A CA -0.558 51.480 52.037 0.002 0.000 0.804 100 A CB 0.717 19.721 19.000 0.007 0.000 1.081 100 A HN 1.232 nan 8.150 nan 0.000 0.499 101 L N 1.211 122.442 121.223 0.014 0.000 2.527 101 L HA 0.195 4.535 4.340 -0.000 0.000 0.261 101 L C -0.702 176.182 176.870 0.025 0.000 1.534 101 L CA -0.542 54.309 54.840 0.019 0.000 0.757 101 L CB -0.016 42.051 42.059 0.014 0.000 0.999 101 L HN 0.716 nan 8.230 nan 0.000 0.517 102 N N 0.638 119.357 118.700 0.032 0.000 2.381 102 N HA 0.321 5.061 4.740 -0.000 0.000 0.241 102 N C -0.592 174.944 175.510 0.044 0.000 1.279 102 N CA 0.104 53.175 53.050 0.035 0.000 0.896 102 N CB 1.923 40.436 38.487 0.043 0.000 1.118 102 N HN 0.088 nan 8.380 nan 0.000 0.438 103 V N 0.993 120.928 119.914 0.035 0.000 2.752 103 V HA 0.208 4.328 4.120 -0.000 0.000 0.302 103 V C -0.426 175.679 176.094 0.018 0.000 1.133 103 V CA -0.753 61.571 62.300 0.041 0.000 0.919 103 V CB 2.116 33.957 31.823 0.030 0.000 1.026 103 V HN 0.538 nan 8.190 nan 0.000 0.429 104 Q N 2.000 121.812 119.800 0.020 0.000 2.552 104 Q HA 0.626 4.966 4.340 -0.000 0.000 0.289 104 Q C -0.577 175.412 176.000 -0.018 0.000 1.097 104 Q CA -0.498 55.274 55.803 -0.050 0.000 0.812 104 Q CB 3.029 31.642 28.738 -0.208 0.000 1.460 104 Q HN 0.910 nan 8.270 nan 0.000 0.452 105 E N -0.685 119.489 120.200 -0.044 0.000 3.232 105 E HA 0.641 4.991 4.350 -0.000 0.000 0.248 105 E C -1.155 175.447 176.600 0.003 0.000 1.048 105 E CA -0.690 55.705 56.400 -0.008 0.000 1.204 105 E CB 1.393 31.084 29.700 -0.016 0.000 1.535 105 E HN 0.258 nan 8.360 nan 0.000 0.567 106 V N 2.192 122.113 119.914 0.012 0.000 2.567 106 V HA 0.046 4.166 4.120 -0.000 0.000 0.298 106 V C -0.413 175.686 176.094 0.008 0.000 1.047 106 V CA -0.649 61.666 62.300 0.025 0.000 0.880 106 V CB 1.441 33.292 31.823 0.047 0.000 1.009 106 V HN 0.612 nan 8.190 nan 0.000 0.429 107 Q N 2.320 122.121 119.800 0.003 0.000 2.585 107 Q HA -0.012 4.328 4.340 -0.000 0.000 0.219 107 Q C 0.679 176.679 176.000 -0.001 0.000 0.984 107 Q CA 1.023 56.824 55.803 -0.003 0.000 0.915 107 Q CB -0.219 28.516 28.738 -0.005 0.000 0.967 107 Q HN 0.675 nan 8.270 nan 0.000 0.530 108 N N -2.140 116.563 118.700 0.004 0.000 4.526 108 N HA -0.014 4.726 4.740 -0.000 0.000 0.186 108 N C -2.719 172.795 175.510 0.005 0.000 1.053 108 N CA -0.597 52.454 53.050 0.002 0.000 1.091 108 N CB 1.032 39.519 38.487 0.000 0.000 1.605 108 N HN -0.237 nan 8.380 nan 0.000 0.717 109 P HA 0.044 nan 4.420 nan 0.000 0.215 109 P C 0.661 177.961 177.300 -0.000 0.000 1.157 109 P CA 0.863 63.961 63.100 -0.003 0.000 0.869 109 P CB 0.516 32.209 31.700 -0.012 0.000 0.781 110 N N 0.329 119.028 118.700 -0.001 0.000 2.430 110 N HA -0.065 4.675 4.740 -0.000 0.000 0.186 110 N C 1.110 176.626 175.510 0.009 0.000 1.032 110 N CA 0.776 53.828 53.050 0.003 0.000 0.893 110 N CB -0.223 38.265 38.487 0.002 0.000 0.957 110 N HN 0.301 nan 8.380 nan 0.000 0.442 111 L N 0.403 121.631 121.223 0.009 0.000 3.073 111 L HA 0.215 4.555 4.340 -0.000 0.000 0.242 111 L C 0.047 176.931 176.870 0.022 0.000 1.317 111 L CA -0.196 54.652 54.840 0.013 0.000 1.081 111 L CB 0.266 42.327 42.059 0.003 0.000 1.456 111 L HN -0.136 nan 8.230 nan 0.000 0.525 112 S N -0.883 114.833 115.700 0.027 0.000 2.545 112 S HA 0.427 4.897 4.470 -0.000 0.000 0.259 112 S C 0.782 175.402 174.600 0.032 0.000 1.092 112 S CA 0.033 58.253 58.200 0.033 0.000 1.054 112 S CB 1.302 64.519 63.200 0.028 0.000 1.146 112 S HN 0.359 nan 8.310 nan 0.000 0.447 113 A N 6.700 129.552 122.820 0.054 0.000 1.896 113 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 113 A C -0.704 176.884 177.584 0.006 0.000 1.206 113 A CA 2.369 54.439 52.037 0.055 0.000 0.647 113 A CB -2.010 17.059 19.000 0.115 0.000 0.828 113 A HN 0.658 nan 8.150 nan 0.000 0.455 114 P HA -0.190 nan 4.420 nan 0.000 0.218 114 P C 1.300 178.585 177.300 -0.025 0.000 1.150 114 P CA 1.281 64.357 63.100 -0.040 0.000 0.841 114 P CB -0.159 31.522 31.700 -0.032 0.000 0.784 115 L N -1.646 119.571 121.223 -0.011 0.000 1.995 115 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 115 L C 2.332 179.189 176.870 -0.021 0.000 1.098 115 L CA 1.025 55.857 54.840 -0.014 0.000 0.762 115 L CB -1.671 40.382 42.059 -0.009 0.000 0.900 115 L HN -0.236 nan 8.230 nan 0.000 0.441 116 V N 0.787 120.693 119.914 -0.013 0.000 2.418 116 V HA -0.377 3.743 4.120 -0.000 0.000 0.258 116 V C 2.676 178.755 176.094 -0.025 0.000 1.088 116 V CA 1.905 64.195 62.300 -0.016 0.000 1.091 116 V CB -1.421 30.402 31.823 0.000 0.000 0.669 116 V HN 0.554 nan 8.190 nan 0.000 0.461 117 A N -0.188 122.617 122.820 -0.026 0.000 1.823 117 A HA -0.301 4.019 4.320 -0.000 0.000 0.214 117 A C 2.137 179.685 177.584 -0.061 0.000 1.227 117 A CA 2.023 54.034 52.037 -0.044 0.000 0.616 117 A CB -0.803 18.160 19.000 -0.061 0.000 0.874 117 A HN 0.557 nan 8.150 nan 0.000 0.455 118 Q N -0.757 119.009 119.800 -0.057 0.000 2.268 118 Q HA -0.262 4.078 4.340 -0.000 0.000 0.210 118 Q C 2.228 178.212 176.000 -0.026 0.000 0.988 118 Q CA 1.781 57.569 55.803 -0.025 0.000 0.883 118 Q CB -0.330 28.452 28.738 0.074 0.000 0.911 118 Q HN 0.662 nan 8.270 nan 0.000 0.430 119 R N 0.442 120.915 120.500 -0.045 0.000 2.096 119 R HA -0.171 4.169 4.340 -0.000 0.000 0.229 119 R C 2.210 178.449 176.300 -0.102 0.000 1.134 119 R CA 1.740 57.797 56.100 -0.072 0.000 0.917 119 R CB -0.689 29.574 30.300 -0.061 0.000 0.832 119 R HN 0.206 nan 8.270 nan 0.000 0.430 120 V N 1.250 121.112 119.914 -0.087 0.000 2.392 120 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 120 V C 2.446 178.479 176.094 -0.103 0.000 1.059 120 V CA 1.988 64.229 62.300 -0.098 0.000 1.051 120 V CB -0.555 31.239 31.823 -0.049 0.000 0.658 120 V HN 0.632 nan 8.190 nan 0.000 0.455 121 A N -0.390 122.382 122.820 -0.079 0.000 1.873 121 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 121 A C 2.016 179.553 177.584 -0.077 0.000 1.193 121 A CA 2.250 54.244 52.037 -0.072 0.000 0.629 121 A CB -0.706 18.240 19.000 -0.090 0.000 0.826 121 A HN 0.684 nan 8.150 nan 0.000 0.447 122 E N -0.359 119.793 120.200 -0.081 0.000 2.070 122 E HA -0.295 4.055 4.350 -0.000 0.000 0.197 122 E C 2.313 178.816 176.600 -0.163 0.000 1.004 122 E CA 1.659 58.008 56.400 -0.084 0.000 0.805 122 E CB -0.327 29.326 29.700 -0.078 0.000 0.744 122 E HN 0.769 nan 8.360 nan 0.000 0.451 123 Q N 0.249 119.861 119.800 -0.314 0.000 2.014 123 Q HA -0.224 4.116 4.340 -0.000 0.000 0.207 123 Q C 2.332 178.208 176.000 -0.206 0.000 0.993 123 Q CA 1.498 56.908 55.803 -0.655 0.000 0.850 123 Q CB -0.315 27.887 28.738 -0.893 0.000 0.916 123 Q HN 0.227 nan 8.270 nan 0.000 0.417 124 I N 1.318 121.854 120.570 -0.057 0.000 2.248 124 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 124 I C 2.055 178.218 176.117 0.077 0.000 1.107 124 I CA 1.516 62.868 61.300 0.086 0.000 1.373 124 I CB -0.419 37.624 38.000 0.072 0.000 1.055 124 I HN 0.206 nan 8.210 nan 0.000 0.418 125 E N -0.046 120.160 120.200 0.011 0.000 2.204 125 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 125 E C 1.462 178.073 176.600 0.018 0.000 0.989 125 E CA 0.622 57.015 56.400 -0.011 0.000 0.824 125 E CB -0.056 29.626 29.700 -0.030 0.000 0.756 125 E HN 0.433 nan 8.360 nan 0.000 0.477 126 R N 1.035 121.578 120.500 0.072 0.000 2.721 126 R HA 0.144 4.484 4.340 -0.000 0.000 0.296 126 R C -0.765 175.712 176.300 0.296 0.000 1.174 126 R CA -0.292 55.901 56.100 0.154 0.000 1.129 126 R CB 0.119 30.523 30.300 0.175 0.000 1.316 126 R HN -0.046 nan 8.270 nan 0.000 0.571 127 R N 0.064 120.694 120.500 0.216 0.000 2.386 127 R HA -0.221 4.119 4.340 -0.000 0.000 0.304 127 R C -1.138 175.347 176.300 0.309 0.000 1.063 127 R CA 0.712 56.942 56.100 0.216 0.000 0.959 127 R CB -1.347 29.021 30.300 0.113 0.000 2.634 127 R HN 0.097 nan 8.270 nan 0.000 0.513 128 F N 0.227 120.203 119.950 0.043 0.000 2.593 128 F HA 0.613 5.140 4.527 -0.000 0.000 0.320 128 F C 0.566 176.390 175.800 0.041 0.000 1.060 128 F CA -1.170 56.851 58.000 0.035 0.000 0.940 128 F CB 1.682 40.699 39.000 0.027 0.000 1.268 128 F HN 0.451 nan 8.300 nan 0.000 0.475 129 A N 2.380 125.274 122.820 0.124 0.000 2.897 129 A HA 0.327 4.647 4.320 -0.000 0.000 0.287 129 A C 1.060 178.723 177.584 0.132 0.000 1.748 129 A CA -0.019 52.071 52.037 0.089 0.000 1.397 129 A CB -1.215 17.806 19.000 0.036 0.000 1.049 129 A HN 0.694 nan 8.150 nan 0.000 0.592 130 V N 2.551 122.546 119.914 0.135 0.000 2.317 130 V HA -0.342 3.777 4.120 -0.000 0.000 0.251 130 V C 2.666 178.814 176.094 0.090 0.000 1.065 130 V CA 2.533 64.903 62.300 0.117 0.000 1.049 130 V CB -0.964 30.921 31.823 0.104 0.000 0.651 130 V HN 0.920 nan 8.190 nan 0.000 0.450 131 R N 0.394 120.939 120.500 0.076 0.000 2.096 131 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 131 R C 2.494 178.834 176.300 0.067 0.000 1.139 131 R CA 2.087 58.226 56.100 0.066 0.000 0.952 131 R CB -0.525 29.807 30.300 0.053 0.000 0.854 131 R HN 0.516 nan 8.270 nan 0.000 0.436 132 R N -0.583 119.960 120.500 0.071 0.000 2.080 132 R HA 0.038 4.378 4.340 -0.000 0.000 0.222 132 R C 2.010 178.361 176.300 0.085 0.000 1.107 132 R CA 1.134 57.276 56.100 0.071 0.000 0.980 132 R CB -0.362 29.978 30.300 0.066 0.000 0.879 132 R HN 0.285 nan 8.270 nan 0.000 0.439 133 A N 1.546 124.434 122.820 0.113 0.000 1.958 133 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 133 A C 2.113 179.736 177.584 0.065 0.000 1.178 133 A CA 1.805 53.912 52.037 0.117 0.000 0.642 133 A CB -0.537 18.550 19.000 0.144 0.000 0.816 133 A HN 0.404 nan 8.150 nan 0.000 0.453 134 I N -1.503 119.102 120.570 0.058 0.000 2.400 134 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 134 I C 2.264 178.401 176.117 0.033 0.000 1.109 134 I CA 0.817 62.139 61.300 0.037 0.000 1.425 134 I CB -0.309 37.715 38.000 0.040 0.000 1.094 134 I HN 0.076 nan 8.210 nan 0.000 0.425 135 K N 0.891 121.318 120.400 0.045 0.000 2.103 135 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 135 K C 2.027 178.649 176.600 0.036 0.000 1.048 135 K CA 1.489 57.800 56.287 0.041 0.000 0.930 135 K CB -0.325 32.203 32.500 0.048 0.000 0.716 135 K HN 0.438 nan 8.250 nan 0.000 0.444 136 Q N 0.123 119.949 119.800 0.042 0.000 1.965 136 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 136 Q C 2.015 178.031 176.000 0.027 0.000 0.981 136 Q CA 1.600 57.427 55.803 0.039 0.000 0.834 136 Q CB -0.179 28.591 28.738 0.054 0.000 0.900 136 Q HN 0.244 nan 8.270 nan 0.000 0.426 137 A N 0.163 122.996 122.820 0.022 0.000 1.883 137 A HA -0.319 4.001 4.320 -0.000 0.000 0.222 137 A C 2.213 179.803 177.584 0.011 0.000 1.339 137 A CA 2.598 54.641 52.037 0.010 0.000 0.692 137 A CB -1.514 17.488 19.000 0.004 0.000 0.845 137 A HN 0.358 nan 8.150 nan 0.000 0.467 138 V N -0.299 119.621 119.914 0.009 0.000 2.237 138 V HA -0.313 3.807 4.120 -0.000 0.000 0.245 138 V C 2.741 178.845 176.094 0.016 0.000 1.046 138 V CA 2.599 64.905 62.300 0.010 0.000 1.007 138 V CB -1.016 30.806 31.823 -0.002 0.000 0.638 138 V HN 0.782 nan 8.190 nan 0.000 0.445 139 Q N 0.869 120.679 119.800 0.018 0.000 2.133 139 Q HA -0.287 4.053 4.340 -0.000 0.000 0.208 139 Q C 2.254 178.265 176.000 0.019 0.000 0.991 139 Q CA 2.443 58.258 55.803 0.020 0.000 0.867 139 Q CB -0.603 28.149 28.738 0.023 0.000 0.911 139 Q HN 0.586 nan 8.270 nan 0.000 0.417 140 R N -0.837 119.673 120.500 0.017 0.000 2.152 140 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 140 R C 0.759 177.067 176.300 0.012 0.000 1.117 140 R CA 1.405 57.513 56.100 0.014 0.000 0.981 140 R CB 0.046 30.353 30.300 0.012 0.000 0.870 140 R HN 0.256 nan 8.270 nan 0.000 0.451 141 V N 1.078 121.002 119.914 0.015 0.000 3.415 141 V HA 0.054 4.174 4.120 -0.000 0.000 0.325 141 V C 1.284 177.389 176.094 0.017 0.000 1.313 141 V CA 0.276 62.586 62.300 0.017 0.000 1.228 141 V CB 0.586 32.423 31.823 0.024 0.000 1.131 141 V HN 0.322 nan 8.190 nan 0.000 0.433 142 M N -0.751 118.859 119.600 0.016 0.000 2.669 142 M HA 0.198 4.678 4.480 -0.000 0.000 0.248 142 M C 1.799 178.105 176.300 0.011 0.000 1.382 142 M CA 0.632 55.942 55.300 0.016 0.000 1.158 142 M CB -0.109 32.503 32.600 0.021 0.000 1.371 142 M HN 0.330 nan 8.290 nan 0.000 0.540 143 E N 1.006 121.213 120.200 0.011 0.000 2.511 143 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 143 E C 1.020 177.623 176.600 0.006 0.000 1.066 143 E CA 0.860 57.265 56.400 0.009 0.000 0.871 143 E CB 0.315 30.021 29.700 0.011 0.000 0.863 143 E HN 0.391 nan 8.360 nan 0.000 0.520 144 S N -1.144 114.559 115.700 0.005 0.000 2.603 144 S HA 0.301 4.771 4.470 -0.000 0.000 0.232 144 S C 0.636 175.234 174.600 -0.003 0.000 1.016 144 S CA 0.026 58.226 58.200 0.001 0.000 0.976 144 S CB 0.866 64.067 63.200 0.002 0.000 0.921 144 S HN 0.275 nan 8.310 nan 0.000 0.516 145 G N 0.640 109.438 108.800 -0.003 0.000 3.276 145 G HA2 0.412 4.372 3.960 -0.000 0.000 0.679 145 G HA3 0.412 4.372 3.960 -0.000 0.000 0.679 145 G C -0.262 174.626 174.900 -0.020 0.000 0.911 145 G CA -0.411 44.683 45.100 -0.010 0.000 0.797 145 G HN 1.753 nan 8.290 nan 0.000 0.503 146 A N 2.705 125.509 122.820 -0.026 0.000 2.594 146 A HA 0.715 5.034 4.320 -0.000 0.000 0.301 146 A C 0.662 178.218 177.584 -0.048 0.000 1.022 146 A CA 0.483 52.489 52.037 -0.052 0.000 0.738 146 A CB 0.496 19.482 19.000 -0.023 0.000 1.263 146 A HN 0.867 nan 8.150 nan 0.000 0.409 147 K N 0.514 120.827 120.400 -0.145 0.000 2.001 147 K HA 0.076 4.396 4.320 -0.000 0.000 0.208 147 K C 1.054 177.786 176.600 0.219 0.000 1.048 147 K CA 1.655 57.902 56.287 -0.068 0.000 0.932 147 K CB 0.085 32.317 32.500 -0.446 0.000 0.715 147 K HN 0.886 nan 8.250 nan 0.000 0.437 148 G N -0.526 108.460 108.800 0.310 0.000 2.563 148 G HA2 0.657 4.617 3.960 -0.000 0.000 0.302 148 G HA3 0.657 4.617 3.960 -0.000 0.000 0.302 148 G C -1.795 173.235 174.900 0.216 0.000 1.301 148 G CA -0.493 44.842 45.100 0.391 0.000 0.965 148 G HN 0.215 nan 8.290 nan 0.000 0.480 149 A N 1.064 123.966 122.820 0.137 0.000 2.513 149 A HA 0.802 5.122 4.320 -0.000 0.000 0.296 149 A C -0.915 176.700 177.584 0.051 0.000 1.052 149 A CA -0.666 51.433 52.037 0.103 0.000 0.714 149 A CB 1.872 20.912 19.000 0.067 0.000 1.279 149 A HN 0.728 nan 8.150 nan 0.000 0.397 150 K N 1.588 122.040 120.400 0.086 0.000 2.501 150 K HA 0.730 5.050 4.320 -0.000 0.000 0.252 150 K C -1.783 174.776 176.600 -0.068 0.000 0.934 150 K CA -0.494 55.784 56.287 -0.015 0.000 0.797 150 K CB 2.382 34.933 32.500 0.086 0.000 1.270 150 K HN 0.566 nan 8.250 nan 0.000 0.431 151 V N 4.842 124.662 119.914 -0.155 0.000 2.709 151 V HA 0.575 4.695 4.120 -0.000 0.000 0.308 151 V C -0.559 175.448 176.094 -0.144 0.000 1.062 151 V CA -0.818 61.400 62.300 -0.136 0.000 0.901 151 V CB 1.782 33.568 31.823 -0.062 0.000 1.003 151 V HN 0.706 nan 8.190 nan 0.000 0.425 152 I N 3.663 124.160 120.570 -0.122 0.000 2.582 152 I HA 0.644 4.814 4.170 -0.000 0.000 0.292 152 I C -0.822 175.305 176.117 0.016 0.000 1.066 152 I CA -0.733 60.537 61.300 -0.050 0.000 1.053 152 I CB 2.504 40.457 38.000 -0.078 0.000 1.241 152 I HN 0.342 nan 8.210 nan 0.000 0.421 153 V N 3.802 123.747 119.914 0.052 0.000 3.103 153 V HA 0.530 4.650 4.120 -0.000 0.000 0.318 153 V C 0.305 176.444 176.094 0.075 0.000 1.114 153 V CA -0.295 62.048 62.300 0.072 0.000 1.020 153 V CB 1.993 33.858 31.823 0.070 0.000 1.085 153 V HN 0.932 nan 8.190 nan 0.000 0.446 154 S N 0.794 116.543 115.700 0.080 0.000 4.041 154 S HA 0.709 5.179 4.470 -0.000 0.000 0.194 154 S C 0.373 175.002 174.600 0.049 0.000 0.942 154 S CA 0.189 58.428 58.200 0.065 0.000 1.642 154 S CB 0.444 63.689 63.200 0.076 0.000 0.665 154 S HN 1.215 nan 8.310 nan 0.000 0.698 155 G N -1.810 107.016 108.800 0.043 0.000 2.714 155 G HA2 0.591 4.551 3.960 -0.000 0.000 0.292 155 G HA3 0.591 4.551 3.960 -0.000 0.000 0.292 155 G C -0.415 174.484 174.900 -0.001 0.000 1.308 155 G CA -0.946 44.163 45.100 0.015 0.000 0.964 155 G HN 0.510 nan 8.290 nan 0.000 0.484 156 R N -1.555 118.901 120.500 -0.072 0.000 3.728 156 R HA -0.152 4.188 4.340 -0.000 0.000 0.478 156 R C 0.607 176.715 176.300 -0.319 0.000 0.932 156 R CA 0.574 56.544 56.100 -0.217 0.000 1.317 156 R CB -1.930 28.282 30.300 -0.145 0.000 1.987 156 R HN 0.623 nan 8.270 nan 0.000 0.509 157 I N 2.364 122.868 120.570 -0.110 0.000 3.446 157 I HA -0.130 4.040 4.170 -0.000 0.000 0.294 157 I C 1.264 177.328 176.117 -0.089 0.000 1.185 157 I CA 1.851 63.129 61.300 -0.036 0.000 1.617 157 I CB -0.799 37.208 38.000 0.011 0.000 1.576 157 I HN 0.485 nan 8.210 nan 0.000 0.741 158 G N 4.166 112.895 108.800 -0.119 0.000 2.756 158 G HA2 0.047 4.007 3.960 -0.000 0.000 0.272 158 G HA3 0.047 4.007 3.960 -0.000 0.000 0.272 158 G C 0.835 175.585 174.900 -0.248 0.000 1.128 158 G CA -0.097 44.964 45.100 -0.065 0.000 1.145 158 G HN 1.296 nan 8.290 nan 0.000 0.545 159 G N 0.393 108.788 108.800 -0.674 0.000 2.746 159 G HA2 0.055 4.015 3.960 -0.000 0.000 0.236 159 G HA3 0.055 4.015 3.960 -0.000 0.000 0.236 159 G C 1.695 176.386 174.900 -0.348 0.000 1.172 159 G CA 1.833 46.668 45.100 -0.441 0.000 0.736 159 G HN 2.608 nan 8.290 nan 0.000 0.519 160 A N 0.583 123.253 122.820 -0.250 0.000 2.608 160 A HA 0.227 4.546 4.320 -0.000 0.000 0.247 160 A C 1.158 178.651 177.584 -0.151 0.000 0.972 160 A CA 2.047 53.990 52.037 -0.157 0.000 0.838 160 A CB -0.091 18.832 19.000 -0.128 0.000 0.856 160 A HN 0.961 nan 8.150 nan 0.000 0.478 161 E N 0.430 120.577 120.200 -0.088 0.000 2.299 161 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 161 E C 0.596 177.166 176.600 -0.050 0.000 0.998 161 E CA 0.669 57.032 56.400 -0.062 0.000 0.851 161 E CB 0.144 29.823 29.700 -0.035 0.000 0.795 161 E HN 0.694 nan 8.360 nan 0.000 0.492 162 Q N 0.403 120.173 119.800 -0.050 0.000 2.340 162 Q HA 0.375 4.715 4.340 -0.000 0.000 0.259 162 Q C -1.330 174.645 176.000 -0.042 0.000 0.964 162 Q CA -0.377 55.403 55.803 -0.037 0.000 0.900 162 Q CB 1.487 30.207 28.738 -0.030 0.000 1.228 162 Q HN 0.189 nan 8.270 nan 0.000 0.449 163 A N 5.748 128.550 122.820 -0.031 0.000 2.535 163 A HA 0.147 4.467 4.320 -0.000 0.000 0.290 163 A C 0.338 177.913 177.584 -0.014 0.000 1.270 163 A CA 0.067 52.090 52.037 -0.024 0.000 0.937 163 A CB -0.225 18.770 19.000 -0.007 0.000 1.096 163 A HN 0.867 nan 8.150 nan 0.000 0.534 164 R N 0.718 121.209 120.500 -0.016 0.000 2.915 164 R HA 0.480 4.820 4.340 -0.000 0.000 0.148 164 R C -0.067 176.240 176.300 0.013 0.000 0.743 164 R CA 0.426 56.523 56.100 -0.004 0.000 1.502 164 R CB 0.108 30.407 30.300 -0.003 0.000 0.627 164 R HN 0.586 nan 8.270 nan 0.000 0.563 165 T N -0.127 114.444 114.554 0.028 0.000 3.289 165 T HA 0.147 4.497 4.350 -0.000 0.000 0.370 165 T C -2.028 172.723 174.700 0.085 0.000 1.546 165 T CA -0.597 61.535 62.100 0.053 0.000 1.144 165 T CB 1.408 70.305 68.868 0.049 0.000 1.379 165 T HN 0.295 nan 8.240 nan 0.000 0.478 166 E N 2.128 122.393 120.200 0.108 0.000 2.165 166 E HA 0.538 4.888 4.350 -0.000 0.000 0.266 166 E C -1.608 175.116 176.600 0.205 0.000 0.889 166 E CA -0.467 56.019 56.400 0.143 0.000 0.756 166 E CB 0.862 30.622 29.700 0.100 0.000 1.131 166 E HN 0.506 nan 8.360 nan 0.000 0.411 167 W N 3.036 124.340 121.300 0.006 0.000 2.438 167 W HA 0.689 5.349 4.660 -0.000 0.000 0.324 167 W C -0.687 175.843 176.519 0.017 0.000 1.119 167 W CA -0.362 56.988 57.345 0.009 0.000 1.221 167 W CB 1.498 30.962 29.460 0.008 0.000 1.253 167 W HN 0.533 nan 8.180 nan 0.000 0.555 168 A N 3.321 126.027 122.820 -0.191 0.000 2.511 168 A HA 0.787 5.107 4.320 -0.000 0.000 0.292 168 A C -1.377 176.048 177.584 -0.266 0.000 1.045 168 A CA 0.054 52.011 52.037 -0.134 0.000 0.870 168 A CB 0.258 19.234 19.000 -0.039 0.000 1.361 168 A HN 1.424 nan 8.150 nan 0.000 0.396 169 A N 1.565 124.248 122.820 -0.229 0.000 2.544 169 A HA 0.894 5.214 4.320 -0.000 0.000 0.291 169 A C -1.107 176.420 177.584 -0.095 0.000 1.055 169 A CA 0.086 52.005 52.037 -0.197 0.000 0.651 169 A CB 1.201 19.994 19.000 -0.346 0.000 1.296 169 A HN 1.829 nan 8.150 nan 0.000 0.431 170 Q N -0.087 119.685 119.800 -0.048 0.000 2.574 170 Q HA 0.493 4.833 4.340 -0.000 0.000 0.265 170 Q C -0.477 175.538 176.000 0.024 0.000 0.975 170 Q CA 0.330 56.132 55.803 -0.002 0.000 0.923 170 Q CB 1.775 30.523 28.738 0.016 0.000 1.518 170 Q HN 2.934 nan 8.270 nan 0.000 0.401 171 G N 3.817 112.638 108.800 0.035 0.000 3.421 171 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.656 171 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.656 171 G C -0.507 174.433 174.900 0.066 0.000 1.007 171 G CA -0.056 45.087 45.100 0.072 0.000 0.811 171 G HN 0.723 nan 8.290 nan 0.000 0.433 172 R N -0.258 120.249 120.500 0.011 0.000 2.375 172 R HA 0.018 4.358 4.340 -0.000 0.000 0.287 172 R C 0.814 176.945 176.300 -0.281 0.000 0.964 172 R CA 1.388 57.407 56.100 -0.135 0.000 1.057 172 R CB 0.097 30.282 30.300 -0.193 0.000 0.815 172 R HN 0.967 nan 8.270 nan 0.000 0.432 173 V N 1.675 121.371 119.914 -0.364 0.000 3.426 173 V HA 0.091 4.211 4.120 -0.000 0.000 0.461 173 V C -2.231 173.628 176.094 -0.392 0.000 1.576 173 V CA -0.753 61.313 62.300 -0.390 0.000 1.732 173 V CB 1.108 32.802 31.823 -0.215 0.000 1.199 173 V HN 0.675 nan 8.190 nan 0.000 0.603 174 P HA -0.072 nan 4.420 nan 0.000 0.169 174 P C 1.025 178.209 177.300 -0.194 0.000 0.959 174 P CA 0.724 63.663 63.100 -0.269 0.000 1.293 174 P CB -0.259 31.293 31.700 -0.246 0.000 1.566 175 L N -0.186 120.907 121.223 -0.215 0.000 2.549 175 L HA -0.150 4.190 4.340 -0.000 0.000 0.230 175 L C 2.027 178.926 176.870 0.048 0.000 1.162 175 L CA 1.411 56.156 54.840 -0.158 0.000 0.834 175 L CB -0.891 41.001 42.059 -0.277 0.000 0.947 175 L HN 0.496 nan 8.230 nan 0.000 0.452 176 H N -1.987 117.027 119.070 -0.094 0.000 2.553 176 H HA 0.134 4.690 4.556 -0.000 0.000 0.276 176 H C 0.441 175.816 175.328 0.078 0.000 0.979 176 H CA -0.122 55.906 56.048 -0.033 0.000 1.268 176 H CB 0.534 30.261 29.762 -0.059 0.000 1.450 176 H HN 0.177 nan 8.280 nan 0.000 0.527 177 T N 3.333 117.972 114.554 0.141 0.000 2.799 177 T HA -0.003 4.347 4.350 -0.000 0.000 0.296 177 T C 1.410 176.170 174.700 0.101 0.000 0.947 177 T CA -0.294 61.858 62.100 0.087 0.000 1.141 177 T CB 1.101 69.975 68.868 0.010 0.000 0.891 177 T HN 0.124 nan 8.240 nan 0.000 0.533 178 L N 3.560 124.830 121.223 0.079 0.000 2.023 178 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 178 L C 2.343 179.225 176.870 0.021 0.000 1.073 178 L CA 1.638 56.487 54.840 0.016 0.000 0.745 178 L CB -1.097 40.923 42.059 -0.065 0.000 0.900 178 L HN 0.731 nan 8.230 nan 0.000 0.435 179 R N 0.534 121.051 120.500 0.029 0.000 2.845 179 R HA 0.154 4.494 4.340 -0.000 0.000 0.220 179 R C 1.166 177.524 176.300 0.097 0.000 1.528 179 R CA 0.692 56.818 56.100 0.044 0.000 1.374 179 R CB -0.442 29.880 30.300 0.037 0.000 1.104 179 R HN 0.227 nan 8.270 nan 0.000 0.510 180 A N 1.395 124.291 122.820 0.127 0.000 2.013 180 A HA 0.015 4.335 4.320 -0.000 0.000 0.204 180 A C 0.363 178.117 177.584 0.283 0.000 1.262 180 A CA 0.217 52.418 52.037 0.273 0.000 0.800 180 A CB 0.006 19.115 19.000 0.181 0.000 0.909 180 A HN 0.668 nan 8.150 nan 0.000 0.472 181 N N -0.785 118.011 118.700 0.161 0.000 2.497 181 N HA -0.157 4.583 4.740 -0.000 0.000 0.289 181 N C -0.967 174.647 175.510 0.173 0.000 1.565 181 N CA 0.919 54.039 53.050 0.117 0.000 0.887 181 N CB -1.413 37.113 38.487 0.064 0.000 0.952 181 N HN 0.458 nan 8.380 nan 0.000 0.465 182 I N 1.174 121.839 120.570 0.159 0.000 2.548 182 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 182 I C -0.339 175.884 176.117 0.175 0.000 1.103 182 I CA -0.993 60.421 61.300 0.189 0.000 1.049 182 I CB 1.671 39.784 38.000 0.188 0.000 1.232 182 I HN 0.490 nan 8.210 nan 0.000 0.429 183 D N 5.086 125.589 120.400 0.172 0.000 2.345 183 D HA 0.192 4.832 4.640 -0.000 0.000 0.247 183 D C -1.445 175.044 176.300 0.315 0.000 1.108 183 D CA 0.632 54.743 54.000 0.185 0.000 0.894 183 D CB 0.900 41.772 40.800 0.121 0.000 1.203 183 D HN 0.371 nan 8.370 nan 0.000 0.430 184 Y N 1.902 122.322 120.300 0.201 0.000 2.362 184 Y HA 0.559 5.109 4.550 -0.000 0.000 0.326 184 Y C -0.893 175.136 175.900 0.214 0.000 1.083 184 Y CA -0.781 57.490 58.100 0.284 0.000 1.073 184 Y CB 1.366 40.081 38.460 0.426 0.000 1.211 184 Y HN 0.373 nan 8.280 nan 0.000 0.433 185 G N 4.248 112.751 108.800 -0.495 0.000 2.574 185 G HA2 0.549 4.509 3.960 -0.000 0.000 0.299 185 G HA3 0.549 4.509 3.960 -0.000 0.000 0.299 185 G C -2.513 172.149 174.900 -0.398 0.000 1.298 185 G CA -0.819 43.971 45.100 -0.518 0.000 0.952 185 G HN 0.584 nan 8.290 nan 0.000 0.477 186 F N 1.515 121.219 119.950 -0.410 0.000 2.493 186 F HA 0.811 5.338 4.527 -0.000 0.000 0.329 186 F C -0.080 175.654 175.800 -0.111 0.000 1.126 186 F CA -1.194 56.692 58.000 -0.190 0.000 0.937 186 F CB 1.711 40.637 39.000 -0.122 0.000 1.146 186 F HN 0.742 nan 8.300 nan 0.000 0.442 187 A N 5.754 128.070 122.820 -0.840 0.000 2.387 187 A HA 0.855 5.175 4.320 -0.000 0.000 0.303 187 A C -1.386 175.641 177.584 -0.928 0.000 1.145 187 A CA -0.708 50.857 52.037 -0.786 0.000 0.801 187 A CB 1.266 20.068 19.000 -0.330 0.000 1.342 187 A HN 0.724 nan 8.150 nan 0.000 0.440 188 L N -0.768 120.126 121.223 -0.549 0.000 2.790 188 L HA 0.965 5.305 4.340 -0.000 0.000 0.219 188 L C 0.468 177.252 176.870 -0.143 0.000 2.006 188 L CA 0.193 54.849 54.840 -0.307 0.000 2.500 188 L CB 0.055 41.977 42.059 -0.228 0.000 2.732 188 L HN 1.391 nan 8.230 nan 0.000 0.605 189 A N -0.345 122.423 122.820 -0.086 0.000 2.538 189 A HA 0.397 4.717 4.320 -0.000 0.000 0.306 189 A C -0.466 177.096 177.584 -0.038 0.000 0.999 189 A CA -0.573 51.435 52.037 -0.049 0.000 0.829 189 A CB 0.491 19.488 19.000 -0.004 0.000 1.143 189 A HN 0.603 nan 8.150 nan 0.000 0.378 190 R N 1.488 121.954 120.500 -0.057 0.000 2.552 190 R HA 0.201 4.541 4.340 -0.000 0.000 0.314 190 R C 0.512 176.756 176.300 -0.094 0.000 1.041 190 R CA 0.459 56.525 56.100 -0.057 0.000 1.076 190 R CB 0.359 30.624 30.300 -0.058 0.000 1.290 190 R HN 1.011 nan 8.270 nan 0.000 0.563 191 T N -1.550 112.917 114.554 -0.145 0.000 2.770 191 T HA -0.187 4.163 4.350 -0.000 0.000 0.308 191 T C 1.414 175.889 174.700 -0.376 0.000 1.027 191 T CA 0.616 62.507 62.100 -0.349 0.000 1.144 191 T CB 0.438 68.924 68.868 -0.636 0.000 1.087 191 T HN 0.115 nan 8.240 nan 0.000 0.484 192 T N 2.075 116.358 114.554 -0.452 0.000 2.653 192 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 192 T C 1.545 176.145 174.700 -0.167 0.000 1.035 192 T CA 2.374 64.317 62.100 -0.260 0.000 1.154 192 T CB -0.725 68.022 68.868 -0.201 0.000 0.862 192 T HN 0.943 nan 8.240 nan 0.000 0.441 193 Y N 1.185 121.494 120.300 0.015 0.000 2.509 193 Y HA 0.471 5.021 4.550 -0.000 0.000 0.293 193 Y C 1.415 177.324 175.900 0.014 0.000 1.133 193 Y CA -0.268 57.840 58.100 0.014 0.000 1.283 193 Y CB -0.718 37.751 38.460 0.016 0.000 1.001 193 Y HN 0.332 nan 8.280 nan 0.000 0.555 194 G N -0.620 108.291 108.800 0.184 0.000 2.563 194 G HA2 0.367 4.327 3.960 -0.000 0.000 0.068 194 G HA3 0.367 4.327 3.960 -0.000 0.000 0.068 194 G C -1.602 173.357 174.900 0.098 0.000 1.001 194 G CA -0.096 45.100 45.100 0.160 0.000 1.188 194 G HN 0.065 nan 8.290 nan 0.000 0.512 195 V N 1.286 121.278 119.914 0.130 0.000 2.888 195 V HA 0.720 4.840 4.120 -0.000 0.000 0.309 195 V C -0.932 175.238 176.094 0.125 0.000 1.114 195 V CA -0.700 61.657 62.300 0.095 0.000 0.940 195 V CB 1.938 33.807 31.823 0.077 0.000 1.021 195 V HN 0.641 nan 8.190 nan 0.000 0.426 196 L N 2.505 123.795 121.223 0.110 0.000 2.341 196 L HA 0.838 5.178 4.340 -0.000 0.000 0.267 196 L C 0.410 177.368 176.870 0.147 0.000 1.009 196 L CA -0.065 54.850 54.840 0.124 0.000 0.819 196 L CB 2.093 44.224 42.059 0.120 0.000 1.323 196 L HN 0.846 nan 8.230 nan 0.000 0.425 197 G N 1.545 110.457 108.800 0.186 0.000 2.487 197 G HA2 0.568 4.528 3.960 -0.000 0.000 0.314 197 G HA3 0.568 4.528 3.960 -0.000 0.000 0.314 197 G C -1.242 173.838 174.900 0.299 0.000 1.267 197 G CA -0.211 45.100 45.100 0.352 0.000 0.937 197 G HN 0.265 nan 8.290 nan 0.000 0.481 198 V N 3.016 123.143 119.914 0.355 0.000 2.409 198 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 198 V C -0.084 176.193 176.094 0.306 0.000 1.020 198 V CA -0.812 61.599 62.300 0.186 0.000 0.848 198 V CB 1.590 33.424 31.823 0.018 0.000 0.990 198 V HN 0.662 nan 8.190 nan 0.000 0.430 199 K N 3.044 123.535 120.400 0.153 0.000 2.259 199 K HA 0.870 5.190 4.320 -0.000 0.000 0.252 199 K C -0.604 175.953 176.600 -0.072 0.000 0.936 199 K CA -0.541 55.807 56.287 0.101 0.000 0.810 199 K CB 2.506 34.933 32.500 -0.121 0.000 1.143 199 K HN 0.776 nan 8.250 nan 0.000 0.427 200 A N 3.073 125.895 122.820 0.003 0.000 2.356 200 A HA 0.526 4.846 4.320 -0.000 0.000 0.310 200 A C -1.557 176.133 177.584 0.178 0.000 1.075 200 A CA -0.569 51.476 52.037 0.014 0.000 0.746 200 A CB 0.597 19.630 19.000 0.054 0.000 1.221 200 A HN 0.785 nan 8.150 nan 0.000 0.443 201 Y N 3.423 123.801 120.300 0.129 0.000 2.447 201 Y HA 0.306 4.856 4.550 -0.000 0.000 0.325 201 Y C -0.237 175.728 175.900 0.109 0.000 0.976 201 Y CA -0.892 57.282 58.100 0.124 0.000 1.280 201 Y CB 1.337 39.815 38.460 0.029 0.000 1.104 201 Y HN 0.433 nan 8.280 nan 0.000 0.486 202 I N 5.267 126.018 120.570 0.302 0.000 2.313 202 I HA 0.025 4.195 4.170 -0.000 0.000 0.286 202 I C -0.122 176.120 176.117 0.209 0.000 1.091 202 I CA -0.538 60.881 61.300 0.199 0.000 1.216 202 I CB -0.429 37.652 38.000 0.135 0.000 1.434 202 I HN 0.388 nan 8.210 nan 0.000 0.487 203 F N 7.106 127.084 119.950 0.047 0.000 2.471 203 F HA 0.379 4.905 4.527 -0.000 0.000 0.353 203 F C 0.004 175.818 175.800 0.023 0.000 1.113 203 F CA 0.152 58.163 58.000 0.019 0.000 1.262 203 F CB 0.816 39.815 39.000 -0.003 0.000 1.146 203 F HN 0.326 nan 8.300 nan 0.000 0.578 204 L N 3.295 124.200 121.223 -0.530 0.000 2.879 204 L HA 0.591 4.931 4.340 -0.000 0.000 0.209 204 L C 1.168 177.606 176.870 -0.720 0.000 1.461 204 L CA -0.203 54.321 54.840 -0.525 0.000 2.632 204 L CB -0.698 41.250 42.059 -0.185 0.000 2.474 204 L HN 0.696 nan 8.230 nan 0.000 0.919 205 G N -1.152 107.442 108.800 -0.343 0.000 2.568 205 G HA2 0.509 4.469 3.960 -0.000 0.000 0.293 205 G HA3 0.509 4.469 3.960 -0.000 0.000 0.293 205 G C -0.785 174.073 174.900 -0.071 0.000 1.347 205 G CA -0.209 44.761 45.100 -0.216 0.000 1.039 205 G HN 0.308 nan 8.290 nan 0.000 0.523 206 E N -1.915 118.288 120.200 0.004 0.000 2.678 206 E HA 0.327 4.677 4.350 -0.000 0.000 0.204 206 E C 0.356 176.986 176.600 0.050 0.000 0.743 206 E CA -0.808 55.639 56.400 0.079 0.000 1.082 206 E CB 1.200 30.959 29.700 0.099 0.000 1.721 206 E HN 0.098 nan 8.360 nan 0.000 0.390 207 V N 0.375 120.318 119.914 0.049 0.000 5.331 207 V HA -0.257 3.863 4.120 -0.000 0.000 0.159 207 V C 0.344 176.452 176.094 0.022 0.000 0.735 207 V CA 1.827 64.146 62.300 0.032 0.000 0.590 207 V CB -2.849 28.989 31.823 0.024 0.000 0.222 207 V HN 0.475 nan 8.190 nan 0.000 0.363 208 I N 0.000 120.584 120.570 0.024 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494