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 3hqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH XXXXXXXYAN QTRILLVE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.017 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 Q N 0.350 120.153 119.800 0.004 0.000 2.124 2 Q HA 0.105 4.445 4.340 0.001 0.000 0.202 2 Q C 1.718 177.744 176.000 0.043 0.000 0.977 2 Q CA 1.896 57.715 55.803 0.026 0.000 0.850 2 Q CB -0.378 28.354 28.738 -0.009 0.000 0.901 2 Q HN 0.700 nan 8.270 nan 0.000 0.429 3 L N -0.476 120.755 121.223 0.014 0.000 2.093 3 L HA -0.112 4.228 4.340 0.001 0.000 0.208 3 L C 2.175 179.053 176.870 0.014 0.000 1.085 3 L CA 1.129 55.971 54.840 0.004 0.000 0.755 3 L CB -0.419 41.636 42.059 -0.007 0.000 0.904 3 L HN 0.419 nan 8.230 nan 0.000 0.435 4 A N -1.083 121.756 122.820 0.031 0.000 1.898 4 A HA -0.306 4.014 4.320 0.001 0.000 0.216 4 A C 2.024 179.641 177.584 0.056 0.000 1.181 4 A CA 1.767 53.826 52.037 0.036 0.000 0.620 4 A CB -0.810 18.214 19.000 0.040 0.000 0.819 4 A HN 0.615 nan 8.150 nan 0.000 0.442 5 H N 0.179 119.251 119.070 0.002 0.000 2.457 5 H HA -0.037 4.520 4.556 0.001 0.000 0.294 5 H C 1.751 177.086 175.328 0.011 0.000 1.064 5 H CA 1.689 57.746 56.048 0.016 0.000 1.330 5 H CB -0.085 29.693 29.762 0.027 0.000 1.395 5 H HN 0.389 nan 8.280 nan 0.000 0.541 6 N N 0.081 118.757 118.700 -0.040 0.000 2.309 6 N HA -0.090 4.651 4.740 0.001 0.000 0.182 6 N C 1.650 177.092 175.510 -0.112 0.000 1.018 6 N CA 0.950 53.945 53.050 -0.092 0.000 0.876 6 N CB -0.116 38.344 38.487 -0.044 0.000 0.972 6 N HN 0.432 nan 8.380 nan 0.000 0.434 7 L N 0.030 121.203 121.223 -0.084 0.000 2.313 7 L HA -0.013 4.327 4.340 0.001 0.000 0.214 7 L C 1.904 178.727 176.870 -0.079 0.000 1.119 7 L CA 1.128 55.929 54.840 -0.065 0.000 0.809 7 L CB -0.623 41.415 42.059 -0.035 0.000 0.933 7 L HN 0.255 nan 8.230 nan 0.000 0.449 8 T N -2.834 111.643 114.554 -0.127 0.000 3.100 8 T HA 0.181 4.532 4.350 0.001 0.000 0.253 8 T C 0.825 175.446 174.700 -0.132 0.000 1.118 8 T CA -0.134 61.897 62.100 -0.116 0.000 1.058 8 T CB -0.145 68.657 68.868 -0.110 0.000 0.953 8 T HN 0.033 nan 8.240 nan 0.000 0.515 9 L N 1.694 122.816 121.223 -0.169 0.000 2.475 9 L HA 0.580 4.920 4.340 0.001 0.000 0.253 9 L C 0.465 177.287 176.870 -0.080 0.000 1.198 9 L CA -0.605 54.162 54.840 -0.123 0.000 0.814 9 L CB 1.017 43.003 42.059 -0.122 0.000 1.134 9 L HN 0.293 nan 8.230 nan 0.000 0.478 10 S N -0.505 115.154 115.700 -0.069 0.000 2.535 10 S HA 0.310 4.780 4.470 0.001 0.000 0.272 10 S C 0.405 174.915 174.600 -0.149 0.000 1.149 10 S CA -0.820 57.318 58.200 -0.104 0.000 0.888 10 S CB 1.194 64.380 63.200 -0.024 0.000 1.110 10 S HN 0.555 nan 8.310 nan 0.000 0.463 11 I N 0.735 121.109 120.570 -0.326 0.000 2.454 11 I HA 0.089 4.260 4.170 0.001 0.000 0.254 11 I C 1.179 177.156 176.117 -0.233 0.000 1.156 11 I CA 1.294 62.394 61.300 -0.334 0.000 1.433 11 I CB -0.527 37.202 38.000 -0.452 0.000 1.082 11 I HN 0.498 nan 8.210 nan 0.000 0.432 12 F N 1.124 121.079 119.950 0.008 0.000 2.710 12 F HA 0.138 4.665 4.527 0.001 0.000 0.298 12 F C 0.726 176.532 175.800 0.010 0.000 1.137 12 F CA -0.602 57.403 58.000 0.008 0.000 1.444 12 F CB -1.096 37.908 39.000 0.006 0.000 1.111 12 F HN -0.018 nan 8.300 nan 0.000 0.580 13 D N 2.902 123.386 120.400 0.139 0.000 2.520 13 D HA 0.028 4.668 4.640 0.001 0.000 0.243 13 D C -2.026 174.323 176.300 0.082 0.000 1.160 13 D CA -0.699 53.359 54.000 0.097 0.000 0.877 13 D CB 0.183 41.019 40.800 0.060 0.000 1.150 13 D HN 0.047 nan 8.370 nan 0.000 0.494 14 P HA -0.002 nan 4.420 nan 0.000 0.268 14 P C -0.204 177.126 177.300 0.049 0.000 1.204 14 P CA -0.455 62.681 63.100 0.061 0.000 0.768 14 P CB 0.477 32.211 31.700 0.056 0.000 0.842 15 V N 0.405 120.341 119.914 0.036 0.000 2.924 15 V HA 0.507 4.627 4.120 0.001 0.000 0.305 15 V C 0.565 176.675 176.094 0.027 0.000 1.073 15 V CA -1.110 61.201 62.300 0.018 0.000 1.098 15 V CB -0.218 31.606 31.823 0.001 0.000 1.000 15 V HN 0.694 nan 8.190 nan 0.000 0.484 16 A N 2.880 125.703 122.820 0.005 0.000 2.448 16 A HA 0.190 4.510 4.320 0.001 0.000 0.239 16 A C 1.113 178.742 177.584 0.075 0.000 1.080 16 A CA 0.279 52.337 52.037 0.035 0.000 0.779 16 A CB -0.517 18.445 19.000 -0.064 0.000 1.026 16 A HN 1.190 nan 8.150 nan 0.000 0.499 17 N N -0.575 118.234 118.700 0.182 0.000 2.449 17 N HA 0.181 4.922 4.740 0.001 0.000 0.191 17 N C -0.389 175.315 175.510 0.323 0.000 1.161 17 N CA 0.248 53.427 53.050 0.215 0.000 0.863 17 N CB -0.118 38.495 38.487 0.211 0.000 0.980 17 N HN 0.750 nan 8.380 nan 0.000 0.458 18 Y N -2.193 118.122 120.300 0.026 0.000 2.552 18 Y HA 0.482 5.033 4.550 0.001 0.000 0.337 18 Y C -1.219 174.675 175.900 -0.011 0.000 1.094 18 Y CA -1.614 56.498 58.100 0.019 0.000 1.028 18 Y CB 1.126 39.518 38.460 -0.114 0.000 1.321 18 Y HN -0.256 nan 8.280 nan 0.000 0.456 19 R N 1.930 122.368 120.500 -0.104 0.000 2.428 19 R HA 0.740 5.080 4.340 0.001 0.000 0.294 19 R C -0.017 176.170 176.300 -0.190 0.000 1.000 19 R CA 0.345 56.320 56.100 -0.209 0.000 0.960 19 R CB 1.668 31.924 30.300 -0.074 0.000 1.076 19 R HN 1.044 nan 8.270 nan 0.000 0.475 20 A N 3.504 126.166 122.820 -0.263 0.000 1.938 20 A HA 0.305 4.626 4.320 0.001 0.000 0.207 20 A C 0.560 178.097 177.584 -0.078 0.000 1.292 20 A CA 0.555 52.508 52.037 -0.141 0.000 0.700 20 A CB -0.225 18.655 19.000 -0.199 0.000 0.947 20 A HN 0.728 nan 8.150 nan 0.000 0.476 21 A N 1.016 123.770 122.820 -0.111 0.000 2.498 21 A HA 0.455 4.776 4.320 0.001 0.000 0.239 21 A C 0.055 177.617 177.584 -0.036 0.000 1.068 21 A CA -0.051 51.939 52.037 -0.078 0.000 0.766 21 A CB 0.029 18.970 19.000 -0.098 0.000 1.003 21 A HN 0.358 nan 8.150 nan 0.000 0.497 22 R N 1.939 122.431 120.500 -0.014 0.000 2.338 22 R HA 0.413 4.753 4.340 0.001 0.000 0.317 22 R C -0.559 175.751 176.300 0.017 0.000 0.968 22 R CA -0.344 55.764 56.100 0.012 0.000 0.849 22 R CB 0.983 31.300 30.300 0.029 0.000 1.128 22 R HN 0.711 nan 8.270 nan 0.000 0.448 23 I N 4.508 125.093 120.570 0.025 0.000 2.474 23 I HA 0.311 4.482 4.170 0.001 0.000 0.287 23 I C 0.494 176.641 176.117 0.050 0.000 1.048 23 I CA -0.283 61.035 61.300 0.031 0.000 1.383 23 I CB 0.732 38.750 38.000 0.031 0.000 1.412 23 I HN 0.322 nan 8.210 nan 0.000 0.531 24 I N 5.404 126.008 120.570 0.057 0.000 2.436 24 I HA 0.354 4.524 4.170 0.001 0.000 0.289 24 I C -0.612 175.554 176.117 0.083 0.000 1.010 24 I CA -0.348 61.005 61.300 0.089 0.000 1.098 24 I CB 1.824 39.901 38.000 0.129 0.000 1.266 24 I HN 0.582 nan 8.210 nan 0.000 0.434 25 C N 3.167 122.519 119.300 0.087 0.000 2.454 25 C HA 0.600 5.060 4.460 0.001 0.000 0.336 25 C C 0.502 175.549 174.990 0.096 0.000 1.189 25 C CA -0.535 58.530 59.018 0.078 0.000 1.877 25 C CB 1.708 29.485 27.740 0.061 0.000 2.348 25 C HN 0.641 nan 8.230 nan 0.000 0.508 26 T N 3.509 118.116 114.554 0.088 0.000 2.749 26 T HA 0.395 4.745 4.350 0.001 0.000 0.287 26 T C 0.048 174.804 174.700 0.092 0.000 0.970 26 T CA -0.110 62.053 62.100 0.105 0.000 0.980 26 T CB 0.101 69.028 68.868 0.098 0.000 0.924 26 T HN 0.355 nan 8.240 nan 0.000 0.456 27 I N 3.785 124.424 120.570 0.115 0.000 2.416 27 I HA 0.496 4.667 4.170 0.001 0.000 0.288 27 I C 0.978 177.176 176.117 0.135 0.000 1.051 27 I CA 0.020 61.383 61.300 0.104 0.000 1.375 27 I CB 0.292 38.349 38.000 0.095 0.000 1.407 27 I HN 0.724 nan 8.210 nan 0.000 0.516 28 G N 6.616 115.478 108.800 0.104 0.000 2.975 28 G HA2 0.518 4.478 3.960 0.001 0.000 0.291 28 G HA3 0.518 4.478 3.960 0.001 0.000 0.291 28 G C -2.401 172.570 174.900 0.117 0.000 1.334 28 G CA -0.645 44.529 45.100 0.123 0.000 0.843 28 G HN 0.263 nan 8.290 nan 0.000 0.548 29 P HA -0.130 nan 4.420 nan 0.000 0.218 29 P C 1.938 179.258 177.300 0.034 0.000 1.152 29 P CA 1.897 65.040 63.100 0.072 0.000 0.857 29 P CB 0.202 31.916 31.700 0.023 0.000 0.787 30 S N -2.015 113.694 115.700 0.015 0.000 2.489 30 S HA -0.029 4.441 4.470 0.001 0.000 0.228 30 S C 1.261 175.863 174.600 0.004 0.000 0.995 30 S CA 1.598 59.796 58.200 -0.004 0.000 0.934 30 S CB -0.605 62.582 63.200 -0.021 0.000 0.771 30 S HN 0.372 nan 8.310 nan 0.000 0.522 31 T N -2.199 112.366 114.554 0.018 0.000 3.332 31 T HA 0.309 4.660 4.350 0.001 0.000 0.304 31 T C 0.817 175.523 174.700 0.010 0.000 0.971 31 T CA -0.435 61.675 62.100 0.017 0.000 0.954 31 T CB 0.166 69.048 68.868 0.025 0.000 1.175 31 T HN 0.138 nan 8.240 nan 0.000 0.519 32 Q N 2.127 121.928 119.800 0.002 0.000 2.212 32 Q HA 0.086 4.427 4.340 0.001 0.000 0.199 32 Q C 0.969 176.943 176.000 -0.045 0.000 0.950 32 Q CA 0.551 56.330 55.803 -0.041 0.000 0.863 32 Q CB 0.135 28.819 28.738 -0.090 0.000 0.944 32 Q HN 0.691 nan 8.270 nan 0.000 0.465 33 S N -0.352 115.333 115.700 -0.025 0.000 2.563 33 S HA -0.001 4.470 4.470 0.001 0.000 0.284 33 S C 1.409 176.000 174.600 -0.015 0.000 1.331 33 S CA -0.006 58.181 58.200 -0.021 0.000 1.047 33 S CB 1.200 64.393 63.200 -0.011 0.000 0.859 33 S HN 0.215 nan 8.310 nan 0.000 0.514 34 V N -0.289 119.617 119.914 -0.014 0.000 2.490 34 V HA -0.119 4.001 4.120 0.001 0.000 0.250 34 V C 2.438 178.531 176.094 -0.002 0.000 1.061 34 V CA 1.972 64.266 62.300 -0.009 0.000 1.064 34 V CB -1.530 30.288 31.823 -0.009 0.000 0.670 34 V HN 0.959 nan 8.190 nan 0.000 0.461 35 E N 1.695 121.894 120.200 -0.002 0.000 2.204 35 E HA -0.095 4.255 4.350 0.001 0.000 0.195 35 E C 1.956 178.560 176.600 0.006 0.000 0.990 35 E CA 1.636 58.037 56.400 0.003 0.000 0.821 35 E CB -0.397 29.304 29.700 0.002 0.000 0.750 35 E HN 0.667 nan 8.360 nan 0.000 0.477 36 A N -0.226 122.597 122.820 0.005 0.000 1.956 36 A HA 0.129 4.449 4.320 0.001 0.000 0.212 36 A C 2.125 179.717 177.584 0.013 0.000 1.188 36 A CA 0.370 52.413 52.037 0.009 0.000 0.675 36 A CB -0.410 18.595 19.000 0.007 0.000 0.845 36 A HN 0.301 nan 8.150 nan 0.000 0.455 37 L N -0.171 121.058 121.223 0.009 0.000 2.083 37 L HA -0.194 4.146 4.340 0.001 0.000 0.209 37 L C 2.518 179.398 176.870 0.015 0.000 1.083 37 L CA 1.428 56.275 54.840 0.012 0.000 0.752 37 L CB -0.248 41.815 42.059 0.006 0.000 0.899 37 L HN 0.345 nan 8.230 nan 0.000 0.433 38 K N -0.479 119.929 120.400 0.012 0.000 2.057 38 K HA -0.144 4.177 4.320 0.001 0.000 0.207 38 K C 2.097 178.709 176.600 0.020 0.000 1.049 38 K CA 1.294 57.590 56.287 0.015 0.000 0.931 38 K CB -0.534 31.972 32.500 0.011 0.000 0.714 38 K HN 0.428 nan 8.250 nan 0.000 0.440 39 G N 1.676 110.488 108.800 0.021 0.000 2.476 39 G HA2 -0.265 3.695 3.960 0.001 0.000 0.218 39 G HA3 -0.265 3.695 3.960 0.001 0.000 0.218 39 G C 1.412 176.331 174.900 0.032 0.000 1.164 39 G CA 0.752 45.868 45.100 0.027 0.000 0.768 39 G HN 0.064 nan 8.290 nan 0.000 0.560 40 L N 0.557 121.799 121.223 0.032 0.000 2.042 40 L HA 0.015 4.355 4.340 0.001 0.000 0.210 40 L C 2.853 179.745 176.870 0.036 0.000 1.076 40 L CA 1.136 55.998 54.840 0.036 0.000 0.749 40 L CB -0.520 41.560 42.059 0.036 0.000 0.893 40 L HN 0.256 nan 8.230 nan 0.000 0.432 41 I N -1.399 119.190 120.570 0.032 0.000 2.252 41 I HA -0.319 3.852 4.170 0.001 0.000 0.245 41 I C 2.396 178.534 176.117 0.035 0.000 1.102 41 I CA 1.135 62.455 61.300 0.033 0.000 1.385 41 I CB -0.296 37.721 38.000 0.028 0.000 1.064 41 I HN 0.348 nan 8.210 nan 0.000 0.414 42 Q N -0.154 119.665 119.800 0.032 0.000 2.230 42 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 42 Q C 2.347 178.366 176.000 0.031 0.000 0.963 42 Q CA 1.235 57.056 55.803 0.031 0.000 0.866 42 Q CB -0.001 28.752 28.738 0.026 0.000 0.931 42 Q HN 0.370 nan 8.270 nan 0.000 0.452 43 S N -1.168 114.552 115.700 0.035 0.000 2.436 43 S HA 0.024 4.494 4.470 0.001 0.000 0.228 43 S C 1.235 175.856 174.600 0.035 0.000 1.014 43 S CA 1.047 59.269 58.200 0.037 0.000 0.950 43 S CB 0.353 63.580 63.200 0.046 0.000 0.784 43 S HN 0.651 nan 8.310 nan 0.000 0.504 44 G N 0.265 109.088 108.800 0.038 0.000 2.870 44 G HA2 -0.109 3.851 3.960 0.001 0.000 0.216 44 G HA3 -0.109 3.851 3.960 0.001 0.000 0.216 44 G C 0.057 174.982 174.900 0.041 0.000 0.973 44 G CA -0.359 44.764 45.100 0.038 0.000 0.807 44 G HN 0.342 nan 8.290 nan 0.000 0.573 45 M N 1.860 121.486 119.600 0.043 0.000 2.252 45 M HA 0.433 4.914 4.480 0.001 0.000 0.348 45 M C 1.128 177.456 176.300 0.047 0.000 1.334 45 M CA 0.718 56.045 55.300 0.045 0.000 1.071 45 M CB 0.934 33.561 32.600 0.046 0.000 1.763 45 M HN 0.015 nan 8.290 nan 0.000 0.452 46 S N 3.175 118.905 115.700 0.050 0.000 2.502 46 S HA 0.209 4.679 4.470 0.001 0.000 0.228 46 S C -0.039 174.592 174.600 0.051 0.000 1.061 46 S CA -0.195 58.035 58.200 0.051 0.000 0.935 46 S CB 0.590 63.822 63.200 0.053 0.000 0.809 46 S HN 0.645 nan 8.310 nan 0.000 0.510 47 V N 1.391 121.342 119.914 0.063 0.000 2.789 47 V HA 0.782 4.902 4.120 0.001 0.000 0.311 47 V C -0.711 175.427 176.094 0.073 0.000 1.073 47 V CA -1.156 61.184 62.300 0.067 0.000 0.921 47 V CB 1.582 33.465 31.823 0.100 0.000 1.009 47 V HN 0.282 nan 8.190 nan 0.000 0.426 48 A N 4.189 127.042 122.820 0.054 0.000 2.260 48 A HA 0.752 5.073 4.320 0.001 0.000 0.314 48 A C -0.089 177.535 177.584 0.066 0.000 1.257 48 A CA -0.539 51.536 52.037 0.063 0.000 0.871 48 A CB 0.500 19.529 19.000 0.048 0.000 1.166 48 A HN 0.859 nan 8.150 nan 0.000 0.522 49 R N 3.195 123.765 120.500 0.115 0.000 2.312 49 R HA 0.633 4.973 4.340 0.001 0.000 0.311 49 R C -0.977 175.416 176.300 0.155 0.000 1.004 49 R CA -0.359 55.826 56.100 0.142 0.000 0.902 49 R CB 0.690 31.148 30.300 0.264 0.000 1.073 49 R HN 0.767 nan 8.270 nan 0.000 0.457 50 M N 3.548 123.239 119.600 0.151 0.000 2.167 50 M HA 0.239 4.720 4.480 0.001 0.000 0.333 50 M C -0.417 176.027 176.300 0.240 0.000 1.030 50 M CA -0.849 54.581 55.300 0.216 0.000 0.963 50 M CB 1.719 34.439 32.600 0.201 0.000 1.589 50 M HN 0.420 nan 8.290 nan 0.000 0.431 51 N N 2.301 121.181 118.700 0.300 0.000 2.437 51 N HA 0.211 4.952 4.740 0.001 0.000 0.243 51 N C -0.549 175.163 175.510 0.336 0.000 1.041 51 N CA -0.093 53.152 53.050 0.324 0.000 0.940 51 N CB 0.391 39.074 38.487 0.326 0.000 1.133 51 N HN 0.523 nan 8.380 nan 0.000 0.506 52 F N 1.071 121.048 119.950 0.044 0.000 2.804 52 F HA 0.100 4.627 4.527 0.001 0.000 0.303 52 F C 1.864 177.721 175.800 0.095 0.000 1.154 52 F CA 0.178 58.197 58.000 0.031 0.000 1.401 52 F CB 0.130 39.061 39.000 -0.115 0.000 1.106 52 F HN 0.435 nan 8.300 nan 0.000 0.568 53 S N -1.755 114.070 115.700 0.208 0.000 2.603 53 S HA 0.022 4.493 4.470 0.001 0.000 0.220 53 S C -0.179 174.204 174.600 -0.362 0.000 0.967 53 S CA 0.317 58.496 58.200 -0.035 0.000 0.920 53 S CB -0.421 62.749 63.200 -0.049 0.000 0.773 53 S HN 0.340 nan 8.310 nan 0.000 0.529 54 H N -0.360 118.760 119.070 0.084 0.000 2.851 54 H HA 0.596 5.153 4.556 0.001 0.000 0.372 54 H C 0.390 175.636 175.328 -0.137 0.000 1.158 54 H CA -0.010 56.023 56.048 -0.025 0.000 1.159 54 H CB 1.238 30.971 29.762 -0.048 0.000 1.757 54 H HN 0.220 nan 8.280 nan 0.000 0.546 55 G N 0.862 109.568 108.800 -0.157 0.000 2.787 55 G HA2 -0.070 3.890 3.960 0.001 0.000 0.685 55 G HA3 -0.070 3.890 3.960 0.001 0.000 0.685 55 G C -0.068 174.697 174.900 -0.224 0.000 1.437 55 G CA -0.374 44.495 45.100 -0.385 0.000 0.872 55 G HN 0.961 nan 8.290 nan 0.000 0.566 56 S N -0.471 115.135 115.700 -0.157 0.000 2.681 56 S HA 0.522 4.993 4.470 0.001 0.000 0.270 56 S C 1.181 175.761 174.600 -0.035 0.000 1.209 56 S CA 0.191 58.377 58.200 -0.024 0.000 0.988 56 S CB 1.187 64.389 63.200 0.003 0.000 1.006 56 S HN 0.729 nan 8.310 nan 0.000 0.558 57 H N -0.125 118.829 119.070 -0.194 0.000 2.456 57 H HA -0.094 4.463 4.556 0.001 0.000 0.296 57 H C 1.959 177.188 175.328 -0.165 0.000 1.079 57 H CA 1.701 57.520 56.048 -0.382 0.000 1.322 57 H CB 0.138 29.596 29.762 -0.507 0.000 1.388 57 H HN 0.836 nan 8.280 nan 0.000 0.538 58 E N 0.558 120.797 120.200 0.065 0.000 2.106 58 E HA -0.186 4.164 4.350 0.001 0.000 0.192 58 E C 1.918 178.553 176.600 0.058 0.000 0.984 58 E CA 0.625 57.070 56.400 0.074 0.000 0.806 58 E CB -0.042 29.693 29.700 0.058 0.000 0.750 58 E HN 0.427 nan 8.360 nan 0.000 0.458 59 Y N 0.279 120.503 120.300 -0.127 0.000 2.153 59 Y HA -0.191 4.359 4.550 0.001 0.000 0.289 59 Y C 2.184 177.968 175.900 -0.194 0.000 1.127 59 Y CA 2.001 59.977 58.100 -0.206 0.000 1.131 59 Y CB -0.169 38.076 38.460 -0.358 0.000 0.995 59 Y HN 0.176 nan 8.280 nan 0.000 0.505 60 H N -0.480 118.570 119.070 -0.034 0.000 2.491 60 H HA -0.130 4.426 4.556 0.001 0.000 0.290 60 H C 2.020 177.399 175.328 0.086 0.000 1.050 60 H CA 1.474 57.487 56.048 -0.057 0.000 1.309 60 H CB -0.137 29.499 29.762 -0.209 0.000 1.392 60 H HN 0.393 nan 8.280 nan 0.000 0.554 61 Q N 0.789 120.740 119.800 0.251 0.000 2.061 61 Q HA -0.111 4.230 4.340 0.001 0.000 0.204 61 Q C 2.116 178.166 176.000 0.083 0.000 0.984 61 Q CA 2.354 58.314 55.803 0.262 0.000 0.846 61 Q CB -0.408 28.483 28.738 0.255 0.000 0.902 61 Q HN 0.363 nan 8.270 nan 0.000 0.421 62 T N -0.309 114.227 114.554 -0.031 0.000 2.746 62 T HA -0.141 4.209 4.350 0.001 0.000 0.267 62 T C 1.783 176.415 174.700 -0.114 0.000 1.039 62 T CA 1.703 63.745 62.100 -0.097 0.000 1.142 62 T CB -0.729 68.032 68.868 -0.178 0.000 0.866 62 T HN 0.379 nan 8.240 nan 0.000 0.444 63 T N 2.349 116.805 114.554 -0.164 0.000 2.635 63 T HA -0.074 4.277 4.350 0.001 0.000 0.267 63 T C 1.984 176.682 174.700 -0.003 0.000 1.040 63 T CA 1.292 63.337 62.100 -0.091 0.000 1.156 63 T CB -0.561 68.291 68.868 -0.027 0.000 0.863 63 T HN 0.322 nan 8.240 nan 0.000 0.430 64 I N 1.535 122.135 120.570 0.049 0.000 2.163 64 I HA -0.221 3.949 4.170 0.001 0.000 0.243 64 I C 2.405 178.528 176.117 0.010 0.000 1.085 64 I CA 1.145 62.471 61.300 0.043 0.000 1.347 64 I CB -0.395 37.647 38.000 0.069 0.000 1.044 64 I HN 0.190 nan 8.210 nan 0.000 0.408 65 N N 0.836 119.540 118.700 0.007 0.000 2.309 65 N HA -0.132 4.608 4.740 0.001 0.000 0.182 65 N C 1.458 176.959 175.510 -0.015 0.000 1.018 65 N CA 1.134 54.180 53.050 -0.005 0.000 0.876 65 N CB -0.454 38.033 38.487 -0.001 0.000 0.972 65 N HN 0.409 nan 8.380 nan 0.000 0.434 66 N N -0.201 118.486 118.700 -0.022 0.000 2.336 66 N HA 0.025 4.765 4.740 0.001 0.000 0.177 66 N C 1.831 177.332 175.510 -0.015 0.000 1.018 66 N CA 0.213 53.248 53.050 -0.024 0.000 0.878 66 N CB -0.261 38.203 38.487 -0.038 0.000 0.997 66 N HN -0.088 nan 8.380 nan 0.000 0.433 67 V N 1.325 121.233 119.914 -0.010 0.000 2.287 67 V HA -0.234 3.887 4.120 0.001 0.000 0.248 67 V C 2.246 178.335 176.094 -0.009 0.000 1.053 67 V CA 1.682 63.980 62.300 -0.003 0.000 1.027 67 V CB -0.363 31.463 31.823 0.005 0.000 0.646 67 V HN 0.256 nan 8.190 nan 0.000 0.447 68 R N -0.672 119.819 120.500 -0.015 0.000 2.081 68 R HA -0.205 4.135 4.340 0.001 0.000 0.235 68 R C 2.463 178.750 176.300 -0.022 0.000 1.131 68 R CA 1.757 57.843 56.100 -0.024 0.000 0.960 68 R CB -0.331 29.951 30.300 -0.029 0.000 0.856 68 R HN 0.596 nan 8.270 nan 0.000 0.436 69 Q N 0.117 119.906 119.800 -0.018 0.000 2.050 69 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 69 Q C 2.001 177.994 176.000 -0.011 0.000 0.980 69 Q CA 1.710 57.504 55.803 -0.015 0.000 0.840 69 Q CB -0.065 28.664 28.738 -0.014 0.000 0.898 69 Q HN 0.384 nan 8.270 nan 0.000 0.424 70 A N 0.516 123.331 122.820 -0.008 0.000 1.972 70 A HA -0.088 4.232 4.320 0.001 0.000 0.219 70 A C 2.196 179.779 177.584 -0.001 0.000 1.169 70 A CA 1.526 53.562 52.037 -0.003 0.000 0.635 70 A CB -0.752 18.248 19.000 0.000 0.000 0.810 70 A HN 0.541 nan 8.150 nan 0.000 0.446 71 A N 0.002 122.819 122.820 -0.006 0.000 1.855 71 A HA 0.185 4.506 4.320 0.001 0.000 0.215 71 A C 2.518 180.096 177.584 -0.010 0.000 1.191 71 A CA 2.017 54.050 52.037 -0.007 0.000 0.613 71 A CB -1.102 17.889 19.000 -0.016 0.000 0.829 71 A HN 1.062 nan 8.150 nan 0.000 0.442 72 A N -0.361 122.448 122.820 -0.018 0.000 1.972 72 A HA -0.158 4.163 4.320 0.001 0.000 0.219 72 A C 1.879 179.458 177.584 -0.009 0.000 1.169 72 A CA 1.643 53.669 52.037 -0.019 0.000 0.635 72 A CB -0.491 18.493 19.000 -0.026 0.000 0.810 72 A HN 0.651 nan 8.150 nan 0.000 0.446 73 E N -0.715 119.482 120.200 -0.005 0.000 2.274 73 E HA 0.003 4.354 4.350 0.001 0.000 0.194 73 E C 1.495 178.098 176.600 0.005 0.000 0.996 73 E CA 0.602 57.001 56.400 -0.001 0.000 0.840 73 E CB -0.078 29.622 29.700 -0.001 0.000 0.772 73 E HN 0.611 nan 8.360 nan 0.000 0.491 74 L N -0.931 120.297 121.223 0.007 0.000 2.554 74 L HA 0.188 4.528 4.340 0.001 0.000 0.225 74 L C 1.164 178.046 176.870 0.020 0.000 1.104 74 L CA 0.291 55.140 54.840 0.014 0.000 0.866 74 L CB 0.484 42.553 42.059 0.017 0.000 1.047 74 L HN 0.227 nan 8.230 nan 0.000 0.468 75 G N 1.178 109.987 108.800 0.015 0.000 2.182 75 G HA2 -0.209 3.751 3.960 0.001 0.000 0.248 75 G HA3 -0.209 3.751 3.960 0.001 0.000 0.248 75 G C -0.003 174.916 174.900 0.032 0.000 1.042 75 G CA 0.235 45.348 45.100 0.022 0.000 0.775 75 G HN 0.257 nan 8.290 nan 0.000 0.501 76 V N -3.606 116.321 119.914 0.022 0.000 3.001 76 V HA 0.825 4.946 4.120 0.001 0.000 0.314 76 V C -0.245 175.849 176.094 0.001 0.000 1.099 76 V CA -1.908 60.408 62.300 0.028 0.000 0.989 76 V CB 2.095 33.944 31.823 0.044 0.000 1.040 76 V HN 0.140 nan 8.190 nan 0.000 0.434 77 N N 3.070 121.769 118.700 -0.002 0.000 2.439 77 N HA 0.503 5.243 4.740 0.001 0.000 0.249 77 N C -1.040 174.467 175.510 -0.006 0.000 1.003 77 N CA -0.240 52.795 53.050 -0.024 0.000 0.942 77 N CB 1.457 39.921 38.487 -0.039 0.000 1.115 77 N HN 0.575 nan 8.380 nan 0.000 0.505 78 I N 1.455 122.019 120.570 -0.011 0.000 2.378 78 I HA 0.354 4.524 4.170 0.001 0.000 0.291 78 I C 0.619 176.730 176.117 -0.009 0.000 0.992 78 I CA -1.210 60.091 61.300 0.001 0.000 1.154 78 I CB 1.003 39.008 38.000 0.008 0.000 1.315 78 I HN 0.337 nan 8.210 nan 0.000 0.448 79 A N 7.417 130.235 122.820 -0.003 0.000 2.351 79 A HA 0.752 5.072 4.320 0.001 0.000 0.257 79 A C -0.220 177.349 177.584 -0.025 0.000 1.087 79 A CA -0.223 51.803 52.037 -0.018 0.000 0.798 79 A CB 0.408 19.402 19.000 -0.010 0.000 1.033 79 A HN 0.621 nan 8.150 nan 0.000 0.488 80 I N 0.796 121.333 120.570 -0.054 0.000 2.436 80 I HA 0.563 4.733 4.170 0.001 0.000 0.289 80 I C 0.285 176.318 176.117 -0.140 0.000 1.010 80 I CA -0.101 61.161 61.300 -0.063 0.000 1.098 80 I CB 2.066 40.039 38.000 -0.044 0.000 1.266 80 I HN 0.674 nan 8.210 nan 0.000 0.434 81 A N 6.766 129.470 122.820 -0.194 0.000 2.355 81 A HA 0.778 5.098 4.320 0.001 0.000 0.317 81 A C -1.138 176.255 177.584 -0.318 0.000 1.094 81 A CA -0.554 51.223 52.037 -0.434 0.000 0.764 81 A CB 1.350 19.798 19.000 -0.920 0.000 1.230 81 A HN 0.750 nan 8.150 nan 0.000 0.448 82 L N 2.112 123.125 121.223 -0.350 0.000 2.289 82 L HA 0.418 4.758 4.340 0.001 0.000 0.285 82 L C -0.703 176.044 176.870 -0.205 0.000 1.049 82 L CA -0.432 54.242 54.840 -0.275 0.000 0.804 82 L CB 0.997 42.805 42.059 -0.418 0.000 1.195 82 L HN 0.733 nan 8.230 nan 0.000 0.428 83 D N 3.919 124.317 120.400 -0.005 0.000 2.441 83 D HA 0.153 4.794 4.640 0.001 0.000 0.231 83 D C -0.250 176.126 176.300 0.128 0.000 1.073 83 D CA -0.287 53.804 54.000 0.152 0.000 0.850 83 D CB 1.329 42.298 40.800 0.282 0.000 1.062 83 D HN 0.638 nan 8.370 nan 0.000 0.524 84 T N 1.009 115.611 114.554 0.080 0.000 2.795 84 T HA 0.101 4.452 4.350 0.001 0.000 0.314 84 T C 1.389 176.174 174.700 0.143 0.000 1.069 84 T CA -0.201 61.941 62.100 0.070 0.000 1.071 84 T CB 1.907 70.803 68.868 0.047 0.000 0.988 84 T HN 0.301 nan 8.240 nan 0.000 0.543 85 K N 1.345 121.826 120.400 0.135 0.000 1.973 85 K HA 0.260 4.581 4.320 0.001 0.000 0.210 85 K C 1.415 178.093 176.600 0.130 0.000 1.045 85 K CA 1.196 57.560 56.287 0.129 0.000 0.937 85 K CB -0.974 31.585 32.500 0.099 0.000 0.721 85 K HN 1.065 nan 8.250 nan 0.000 0.438 86 G N 0.053 108.911 108.800 0.096 0.000 2.615 86 G HA2 -0.169 3.791 3.960 0.001 0.000 0.218 86 G HA3 -0.169 3.791 3.960 0.001 0.000 0.218 86 G C -2.602 172.289 174.900 -0.015 0.000 1.339 86 G CA -0.500 44.652 45.100 0.087 0.000 0.884 86 G HN 0.095 nan 8.290 nan 0.000 0.559 87 P HA 0.236 nan 4.420 nan 0.000 0.237 87 P C 0.339 177.342 177.300 -0.495 0.000 1.723 87 P CA 0.508 63.476 63.100 -0.220 0.000 0.882 87 P CB -0.422 31.175 31.700 -0.172 0.000 1.810 88 E N 0.221 120.163 120.200 -0.430 0.000 2.322 88 E HA 0.509 4.860 4.350 0.001 0.000 0.257 88 E C -0.530 175.892 176.600 -0.296 0.000 1.155 88 E CA -0.920 55.179 56.400 -0.501 0.000 0.936 88 E CB 0.920 30.502 29.700 -0.197 0.000 1.130 88 E HN 0.029 nan 8.360 nan 0.000 0.465 89 I N 0.151 120.586 120.570 -0.225 0.000 2.582 89 I HA 0.449 4.619 4.170 0.001 0.000 0.292 89 I C -0.142 175.943 176.117 -0.052 0.000 1.066 89 I CA -1.164 60.058 61.300 -0.130 0.000 1.053 89 I CB 1.793 39.713 38.000 -0.133 0.000 1.241 89 I HN 0.332 nan 8.210 nan 0.000 0.421 90 R N 2.323 122.799 120.500 -0.041 0.000 2.787 90 R HA 0.596 4.937 4.340 0.001 0.000 0.271 90 R C 0.087 176.377 176.300 -0.017 0.000 0.993 90 R CA -0.587 55.505 56.100 -0.013 0.000 0.993 90 R CB 2.210 32.492 30.300 -0.030 0.000 1.155 90 R HN 0.837 nan 8.270 nan 0.000 0.486 91 T N -1.817 112.753 114.554 0.026 0.000 2.900 91 T HA 0.466 4.816 4.350 0.001 0.000 0.326 91 T C 0.823 175.518 174.700 -0.008 0.000 1.145 91 T CA -0.314 61.805 62.100 0.031 0.000 0.963 91 T CB 0.609 69.486 68.868 0.016 0.000 1.512 91 T HN 0.531 nan 8.240 nan 0.000 0.552 92 G N -1.149 107.625 108.800 -0.043 0.000 2.705 92 G HA2 0.533 4.493 3.960 0.001 0.000 0.299 92 G HA3 0.533 4.493 3.960 0.001 0.000 0.299 92 G C -0.597 174.099 174.900 -0.340 0.000 1.315 92 G CA -0.950 44.143 45.100 -0.013 0.000 1.045 92 G HN 0.815 nan 8.290 nan 0.000 0.517 93 Q N -1.216 118.451 119.800 -0.222 0.000 2.471 93 Q HA 0.378 4.719 4.340 0.001 0.000 0.223 93 Q C -1.280 174.430 176.000 -0.484 0.000 1.045 93 Q CA 0.463 56.138 55.803 -0.214 0.000 0.956 93 Q CB 0.966 29.669 28.738 -0.057 0.000 1.249 93 Q HN 0.356 nan 8.270 nan 0.000 0.549 94 F N -0.671 119.310 119.950 0.052 0.000 2.565 94 F HA 0.278 4.805 4.527 0.001 0.000 0.313 94 F C -0.182 175.645 175.800 0.045 0.000 1.091 94 F CA -1.016 57.019 58.000 0.058 0.000 0.915 94 F CB 1.344 40.358 39.000 0.024 0.000 1.208 94 F HN 0.192 nan 8.300 nan 0.000 0.453 95 V N 3.337 123.387 119.914 0.226 0.000 2.529 95 V HA 0.395 4.516 4.120 0.001 0.000 0.292 95 V C 0.801 176.969 176.094 0.124 0.000 1.028 95 V CA 1.396 63.778 62.300 0.136 0.000 1.074 95 V CB 0.394 32.282 31.823 0.109 0.000 0.958 95 V HN 1.086 nan 8.190 nan 0.000 0.481 96 G N 4.197 113.047 108.800 0.083 0.000 2.179 96 G HA2 -0.041 3.919 3.960 0.001 0.000 0.260 96 G HA3 -0.041 3.919 3.960 0.001 0.000 0.260 96 G C 1.382 176.314 174.900 0.055 0.000 0.977 96 G CA 0.721 45.855 45.100 0.057 0.000 0.641 96 G HN 2.364 nan 8.290 nan 0.000 0.533 97 G N -0.758 108.095 108.800 0.088 0.000 2.279 97 G HA2 0.163 4.123 3.960 0.001 0.000 0.223 97 G HA3 0.163 4.123 3.960 0.001 0.000 0.223 97 G C 0.111 175.064 174.900 0.088 0.000 1.015 97 G CA 1.112 46.260 45.100 0.080 0.000 0.621 97 G HN 2.153 nan 8.290 nan 0.000 0.506 98 D N -1.320 119.098 120.400 0.031 0.000 2.838 98 D HA 0.811 5.451 4.640 0.001 0.000 0.334 98 D C -0.383 175.740 176.300 -0.295 0.000 1.315 98 D CA 0.125 54.031 54.000 -0.156 0.000 0.917 98 D CB 0.888 41.600 40.800 -0.147 0.000 1.435 98 D HN 1.454 nan 8.370 nan 0.000 0.517 99 A N -0.322 122.213 122.820 -0.475 0.000 2.465 99 A HA 0.566 4.887 4.320 0.001 0.000 0.292 99 A C -1.424 175.991 177.584 -0.282 0.000 1.041 99 A CA -0.819 50.971 52.037 -0.412 0.000 0.718 99 A CB 1.760 20.315 19.000 -0.741 0.000 1.266 99 A HN 0.605 nan 8.150 nan 0.000 0.403 100 V N 4.369 124.190 119.914 -0.154 0.000 2.218 100 V HA 0.228 4.348 4.120 0.001 0.000 0.261 100 V C -0.034 176.019 176.094 -0.069 0.000 1.142 100 V CA -0.372 61.856 62.300 -0.120 0.000 0.965 100 V CB 0.137 31.908 31.823 -0.086 0.000 1.190 100 V HN 0.816 nan 8.190 nan 0.000 0.478 101 M N 2.693 122.254 119.600 -0.066 0.000 2.184 101 M HA 0.413 4.893 4.480 0.001 0.000 0.351 101 M C 0.150 176.450 176.300 -0.001 0.000 1.395 101 M CA 0.488 55.784 55.300 -0.007 0.000 1.117 101 M CB -0.155 32.459 32.600 0.024 0.000 1.708 101 M HN 0.526 nan 8.290 nan 0.000 0.468 102 E N 1.619 121.821 120.200 0.004 0.000 2.222 102 E HA 0.396 4.747 4.350 0.001 0.000 0.267 102 E C -0.332 176.270 176.600 0.003 0.000 0.963 102 E CA -0.868 55.533 56.400 0.001 0.000 0.837 102 E CB 2.105 31.803 29.700 -0.004 0.000 1.183 102 E HN 0.461 nan 8.360 nan 0.000 0.403 103 R N 0.549 121.049 120.500 -0.000 0.000 2.640 103 R HA 0.032 4.373 4.340 0.001 0.000 0.270 103 R C 0.744 177.041 176.300 -0.004 0.000 1.024 103 R CA 1.474 57.572 56.100 -0.003 0.000 1.085 103 R CB 0.004 30.301 30.300 -0.006 0.000 0.963 103 R HN 0.827 nan 8.270 nan 0.000 0.426 104 G N 1.822 110.618 108.800 -0.007 0.000 2.245 104 G HA2 -0.351 3.609 3.960 0.001 0.000 0.264 104 G HA3 -0.351 3.609 3.960 0.001 0.000 0.264 104 G C 0.112 175.004 174.900 -0.012 0.000 0.985 104 G CA 0.278 45.373 45.100 -0.008 0.000 0.625 104 G HN 0.929 nan 8.290 nan 0.000 0.536 105 A N 0.037 122.851 122.820 -0.010 0.000 2.351 105 A HA 0.711 5.032 4.320 0.001 0.000 0.257 105 A C 0.617 178.180 177.584 -0.035 0.000 1.087 105 A CA 1.093 53.123 52.037 -0.012 0.000 0.798 105 A CB 0.509 19.510 19.000 0.002 0.000 1.033 105 A HN 0.763 nan 8.150 nan 0.000 0.488 106 T N 0.655 115.178 114.554 -0.051 0.000 2.902 106 T HA 0.567 4.918 4.350 0.001 0.000 0.283 106 T C -0.086 174.515 174.700 -0.164 0.000 1.009 106 T CA -0.001 62.019 62.100 -0.134 0.000 1.051 106 T CB 0.512 69.293 68.868 -0.145 0.000 0.999 106 T HN 1.312 nan 8.240 nan 0.000 0.474 107 C N 1.382 120.488 119.300 -0.323 0.000 3.288 107 C HA 0.832 5.293 4.460 0.001 0.000 0.318 107 C C -1.993 172.648 174.990 -0.581 0.000 1.356 107 C CA -1.301 57.553 59.018 -0.272 0.000 1.359 107 C CB 0.068 27.774 27.740 -0.057 0.000 1.688 107 C HN 0.823 nan 8.230 nan 0.000 0.467 108 Y N 0.765 120.939 120.300 -0.209 0.000 2.391 108 Y HA 0.614 5.165 4.550 0.001 0.000 0.341 108 Y C 0.196 175.802 175.900 -0.490 0.000 0.965 108 Y CA -0.818 57.111 58.100 -0.287 0.000 1.067 108 Y CB 2.198 40.515 38.460 -0.239 0.000 1.199 108 Y HN 0.782 nan 8.280 nan 0.000 0.450 109 V N 0.464 120.196 119.914 -0.303 0.000 2.313 109 V HA 0.598 4.719 4.120 0.001 0.000 0.278 109 V C -0.235 175.741 176.094 -0.196 0.000 1.017 109 V CA -0.488 61.578 62.300 -0.391 0.000 0.823 109 V CB 0.888 32.511 31.823 -0.334 0.000 1.010 109 V HN 0.783 nan 8.190 nan 0.000 0.443 110 T N 2.834 117.287 114.554 -0.169 0.000 2.895 110 T HA 0.498 4.848 4.350 0.001 0.000 0.283 110 T C 0.927 175.678 174.700 0.085 0.000 1.014 110 T CA 0.375 62.428 62.100 -0.078 0.000 1.037 110 T CB 1.531 70.282 68.868 -0.196 0.000 1.006 110 T HN 1.077 nan 8.240 nan 0.000 0.468 111 T N 0.861 115.473 114.554 0.097 0.000 3.287 111 T HA 0.269 4.619 4.350 0.001 0.000 0.253 111 T C -0.059 174.817 174.700 0.293 0.000 0.975 111 T CA -0.561 61.645 62.100 0.177 0.000 0.912 111 T CB -0.464 68.438 68.868 0.058 0.000 1.071 111 T HN 0.498 nan 8.240 nan 0.000 0.578 112 D N 1.575 122.159 120.400 0.306 0.000 2.454 112 D HA 0.393 5.033 4.640 0.001 0.000 0.225 112 D C -1.555 174.790 176.300 0.076 0.000 1.081 112 D CA -2.467 51.659 54.000 0.210 0.000 0.864 112 D CB 1.638 42.579 40.800 0.236 0.000 1.040 112 D HN -0.101 nan 8.370 nan 0.000 0.517 113 P HA -0.307 nan 4.420 nan 0.000 0.224 113 P C 0.905 177.991 177.300 -0.356 0.000 1.154 113 P CA 1.522 64.386 63.100 -0.394 0.000 0.868 113 P CB 0.192 31.798 31.700 -0.158 0.000 0.782 114 A N -2.497 120.205 122.820 -0.197 0.000 2.067 114 A HA -0.103 4.217 4.320 0.001 0.000 0.219 114 A C 1.628 178.996 177.584 -0.360 0.000 1.158 114 A CA 1.066 52.945 52.037 -0.264 0.000 0.661 114 A CB -1.424 17.413 19.000 -0.272 0.000 0.801 114 A HN 0.177 nan 8.150 nan 0.000 0.452 115 F N -0.773 119.071 119.950 -0.177 0.000 2.732 115 F HA 0.306 4.833 4.527 0.001 0.000 0.303 115 F C 2.181 177.916 175.800 -0.108 0.000 1.110 115 F CA 0.243 58.191 58.000 -0.086 0.000 1.355 115 F CB 0.139 39.149 39.000 0.017 0.000 1.081 115 F HN 0.256 nan 8.300 nan 0.000 0.565 116 A N 0.077 122.755 122.820 -0.235 0.000 1.898 116 A HA -0.137 4.183 4.320 0.001 0.000 0.216 116 A C 1.896 179.432 177.584 -0.079 0.000 1.181 116 A CA 1.911 53.820 52.037 -0.214 0.000 0.620 116 A CB -0.349 18.351 19.000 -0.501 0.000 0.819 116 A HN 0.262 nan 8.150 nan 0.000 0.442 117 D N -0.053 120.281 120.400 -0.109 0.000 2.271 117 D HA -0.032 4.609 4.640 0.001 0.000 0.206 117 D C 1.005 177.279 176.300 -0.042 0.000 0.967 117 D CA 1.213 55.167 54.000 -0.077 0.000 0.867 117 D CB -0.202 40.543 40.800 -0.092 0.000 0.960 117 D HN 0.736 nan 8.370 nan 0.000 0.509 118 K N 1.078 121.458 120.400 -0.033 0.000 2.981 118 K HA 0.450 4.770 4.320 0.001 0.000 0.213 118 K C 0.601 177.295 176.600 0.157 0.000 1.154 118 K CA -0.562 55.741 56.287 0.025 0.000 1.111 118 K CB 0.678 33.147 32.500 -0.053 0.000 0.975 118 K HN -0.171 nan 8.250 nan 0.000 0.462 119 G N 1.220 110.099 108.800 0.132 0.000 2.441 119 G HA2 0.253 4.213 3.960 0.001 0.000 0.243 119 G HA3 0.253 4.213 3.960 0.001 0.000 0.243 119 G C -0.072 175.078 174.900 0.416 0.000 1.281 119 G CA -0.013 45.221 45.100 0.223 0.000 0.854 119 G HN 0.440 nan 8.290 nan 0.000 0.560 120 T N -1.411 113.453 114.554 0.517 0.000 2.773 120 T HA 0.444 4.795 4.350 0.001 0.000 0.278 120 T C 1.337 176.338 174.700 0.501 0.000 1.011 120 T CA -0.436 61.933 62.100 0.449 0.000 1.014 120 T CB 1.705 70.747 68.868 0.291 0.000 1.293 120 T HN 0.523 nan 8.240 nan 0.000 0.554 121 K N -0.013 120.562 120.400 0.291 0.000 2.288 121 K HA -0.023 4.297 4.320 0.001 0.000 0.201 121 K C 0.840 177.593 176.600 0.255 0.000 1.048 121 K CA 1.296 57.724 56.287 0.235 0.000 0.956 121 K CB -0.160 32.402 32.500 0.104 0.000 0.746 121 K HN 0.436 nan 8.250 nan 0.000 0.461 122 D N 0.677 121.218 120.400 0.234 0.000 2.240 122 D HA 0.017 4.658 4.640 0.001 0.000 0.206 122 D C 0.056 176.489 176.300 0.221 0.000 0.963 122 D CA 0.821 54.946 54.000 0.209 0.000 0.863 122 D CB 0.433 41.346 40.800 0.189 0.000 0.973 122 D HN 0.149 nan 8.370 nan 0.000 0.501 123 K N 0.078 120.606 120.400 0.213 0.000 2.588 123 K HA 0.306 4.626 4.320 0.001 0.000 0.250 123 K C -1.588 175.134 176.600 0.203 0.000 0.972 123 K CA -0.488 55.838 56.287 0.064 0.000 0.821 123 K CB 1.287 33.730 32.500 -0.094 0.000 1.249 123 K HN -0.092 nan 8.250 nan 0.000 0.442 124 F N 0.935 120.966 119.950 0.135 0.000 2.706 124 F HA 0.578 5.105 4.527 0.001 0.000 0.328 124 F C -1.418 174.466 175.800 0.141 0.000 1.123 124 F CA -1.289 56.794 58.000 0.138 0.000 0.978 124 F CB 0.594 39.688 39.000 0.158 0.000 1.404 124 F HN 0.353 nan 8.300 nan 0.000 0.497 125 Y N 1.604 122.094 120.300 0.318 0.000 2.376 125 Y HA 0.772 5.322 4.550 0.001 0.000 0.325 125 Y C -1.094 174.955 175.900 0.248 0.000 1.199 125 Y CA -2.129 56.085 58.100 0.191 0.000 1.206 125 Y CB 1.281 39.817 38.460 0.127 0.000 1.229 125 Y HN 0.580 nan 8.280 nan 0.000 0.480 126 I N 5.233 125.499 120.570 -0.507 0.000 2.529 126 I HA 0.140 4.310 4.170 0.001 0.000 0.284 126 I C -1.059 174.606 176.117 -0.752 0.000 1.088 126 I CA -0.762 60.272 61.300 -0.443 0.000 1.062 126 I CB 1.817 39.771 38.000 -0.077 0.000 1.218 126 I HN 0.653 nan 8.210 nan 0.000 0.442 127 D N 6.165 126.152 120.400 -0.688 0.000 3.085 127 D HA -0.060 4.580 4.640 0.001 0.000 0.243 127 D C -0.710 175.583 176.300 -0.012 0.000 1.232 127 D CA -0.010 53.760 54.000 -0.384 0.000 0.913 127 D CB 0.042 40.766 40.800 -0.127 0.000 1.108 127 D HN 0.244 nan 8.370 nan 0.000 0.468 128 Y N 1.504 121.712 120.300 -0.155 0.000 2.376 128 Y HA 0.184 4.734 4.550 0.001 0.000 0.326 128 Y C 1.164 177.041 175.900 -0.038 0.000 0.970 128 Y CA -1.048 57.010 58.100 -0.072 0.000 1.248 128 Y CB 1.434 39.856 38.460 -0.063 0.000 1.117 128 Y HN -0.113 nan 8.280 nan 0.000 0.476 129 Q N 2.968 122.629 119.800 -0.231 0.000 2.061 129 Q HA -0.253 4.088 4.340 0.001 0.000 0.204 129 Q C 1.228 177.014 176.000 -0.356 0.000 0.984 129 Q CA 1.692 57.367 55.803 -0.214 0.000 0.846 129 Q CB -0.173 28.491 28.738 -0.124 0.000 0.902 129 Q HN 0.796 nan 8.270 nan 0.000 0.421 130 N N 0.781 119.054 118.700 -0.712 0.000 2.609 130 N HA -0.110 4.631 4.740 0.001 0.000 0.190 130 N C 1.719 176.988 175.510 -0.401 0.000 1.157 130 N CA -0.231 52.477 53.050 -0.569 0.000 0.918 130 N CB 0.081 38.193 38.487 -0.626 0.000 0.978 130 N HN 0.062 nan 8.380 nan 0.000 0.448 131 L N 0.901 121.914 121.223 -0.350 0.000 2.034 131 L HA -0.259 4.082 4.340 0.001 0.000 0.217 131 L C 2.048 178.907 176.870 -0.017 0.000 1.077 131 L CA 1.857 56.662 54.840 -0.057 0.000 0.769 131 L CB -0.966 41.090 42.059 -0.004 0.000 0.890 131 L HN 0.031 nan 8.230 nan 0.000 0.435 132 S N -0.848 114.840 115.700 -0.020 0.000 2.419 132 S HA -0.148 4.323 4.470 0.001 0.000 0.233 132 S C 1.719 176.387 174.600 0.113 0.000 1.016 132 S CA 1.380 59.621 58.200 0.068 0.000 0.974 132 S CB -0.274 63.014 63.200 0.146 0.000 0.786 132 S HN 0.514 nan 8.310 nan 0.000 0.492 133 K N 0.633 121.057 120.400 0.040 0.000 2.444 133 K HA 0.158 4.479 4.320 0.001 0.000 0.193 133 K C 1.149 177.775 176.600 0.043 0.000 1.024 133 K CA 0.230 56.538 56.287 0.035 0.000 1.077 133 K CB 0.328 32.828 32.500 0.001 0.000 0.833 133 K HN 0.216 nan 8.250 nan 0.000 0.517 134 V N 0.768 120.714 119.914 0.053 0.000 3.125 134 V HA -0.012 4.108 4.120 0.001 0.000 0.249 134 V C 0.840 176.972 176.094 0.063 0.000 1.113 134 V CA 0.185 62.532 62.300 0.078 0.000 1.106 134 V CB 0.447 32.358 31.823 0.145 0.000 0.768 134 V HN 0.029 nan 8.190 nan 0.000 0.468 135 V N -0.998 118.947 119.914 0.052 0.000 2.815 135 V HA 0.685 4.805 4.120 0.001 0.000 0.314 135 V C -0.476 175.640 176.094 0.035 0.000 1.064 135 V CA -1.067 61.250 62.300 0.029 0.000 0.952 135 V CB 1.858 33.681 31.823 -0.000 0.000 1.020 135 V HN 0.284 nan 8.190 nan 0.000 0.439 136 R N 1.713 122.219 120.500 0.010 0.000 2.873 136 R HA 0.596 4.936 4.340 0.001 0.000 0.264 136 R C -2.864 173.418 176.300 -0.029 0.000 1.026 136 R CA -2.142 53.968 56.100 0.017 0.000 1.002 136 R CB 1.553 31.858 30.300 0.007 0.000 1.174 136 R HN 0.471 nan 8.270 nan 0.000 0.488 137 P HA -0.021 nan 4.420 nan 0.000 0.260 137 P C 0.432 177.682 177.300 -0.084 0.000 1.185 137 P CA 1.122 64.192 63.100 -0.049 0.000 0.763 137 P CB 0.540 32.232 31.700 -0.014 0.000 0.776 138 G N 2.858 111.572 108.800 -0.145 0.000 2.612 138 G HA2 -0.183 3.777 3.960 0.001 0.000 0.200 138 G HA3 -0.183 3.777 3.960 0.001 0.000 0.200 138 G C 0.225 174.888 174.900 -0.395 0.000 1.053 138 G CA -0.492 44.478 45.100 -0.217 0.000 0.707 138 G HN 0.554 nan 8.290 nan 0.000 0.497 139 N N 0.092 118.623 118.700 -0.282 0.000 2.444 139 N HA 0.500 5.240 4.740 0.001 0.000 0.255 139 N C -0.655 174.653 175.510 -0.337 0.000 1.255 139 N CA 0.039 52.921 53.050 -0.280 0.000 0.933 139 N CB 0.402 38.841 38.487 -0.080 0.000 1.143 139 N HN 0.287 nan 8.380 nan 0.000 0.453 140 Y N 0.360 120.685 120.300 0.041 0.000 2.453 140 Y HA 0.499 5.049 4.550 0.001 0.000 0.326 140 Y C 0.175 176.106 175.900 0.051 0.000 1.186 140 Y CA -0.647 57.433 58.100 -0.032 0.000 1.200 140 Y CB 1.012 39.359 38.460 -0.188 0.000 1.247 140 Y HN 0.220 nan 8.280 nan 0.000 0.482 141 I N 2.817 123.482 120.570 0.158 0.000 2.410 141 I HA 0.222 4.393 4.170 0.001 0.000 0.286 141 I C -1.466 174.732 176.117 0.135 0.000 1.009 141 I CA -0.862 60.553 61.300 0.190 0.000 1.111 141 I CB 0.917 38.995 38.000 0.130 0.000 1.262 141 I HN 0.453 nan 8.210 nan 0.000 0.443 142 Y N 6.530 126.889 120.300 0.098 0.000 2.367 142 Y HA 0.425 4.975 4.550 0.001 0.000 0.342 142 Y C 0.242 176.188 175.900 0.076 0.000 0.979 142 Y CA -0.741 57.400 58.100 0.068 0.000 1.161 142 Y CB 0.703 39.192 38.460 0.048 0.000 1.155 142 Y HN 0.256 nan 8.280 nan 0.000 0.503 143 I N 3.333 124.010 120.570 0.178 0.000 2.377 143 I HA 0.216 4.386 4.170 0.001 0.000 0.293 143 I C -0.226 175.959 176.117 0.112 0.000 0.987 143 I CA -0.849 60.540 61.300 0.148 0.000 1.185 143 I CB 1.376 39.458 38.000 0.137 0.000 1.341 143 I HN 0.649 nan 8.210 nan 0.000 0.455 144 D N 5.408 125.878 120.400 0.117 0.000 4.161 144 D HA -0.191 4.450 4.640 0.001 0.000 0.246 144 D C 0.019 176.363 176.300 0.073 0.000 1.064 144 D CA 0.416 54.478 54.000 0.103 0.000 1.187 144 D CB -0.506 40.366 40.800 0.120 0.000 0.871 144 D HN 0.742 nan 8.370 nan 0.000 0.413 145 D N 2.094 122.548 120.400 0.090 0.000 2.733 145 D HA -0.141 4.499 4.640 0.001 0.000 0.228 145 D C 1.166 177.500 176.300 0.057 0.000 1.182 145 D CA 2.336 56.377 54.000 0.068 0.000 0.620 145 D CB -1.413 39.415 40.800 0.048 0.000 1.027 145 D HN 1.286 nan 8.370 nan 0.000 0.415 146 G N -0.747 108.114 108.800 0.100 0.000 2.314 146 G HA2 -0.318 3.643 3.960 0.001 0.000 0.292 146 G HA3 -0.318 3.643 3.960 0.001 0.000 0.292 146 G C 1.018 175.955 174.900 0.062 0.000 1.059 146 G CA 0.453 45.646 45.100 0.155 0.000 0.982 146 G HN 0.552 nan 8.290 nan 0.000 0.505 147 I N -1.195 119.360 120.570 -0.026 0.000 2.962 147 I HA 0.289 4.459 4.170 0.001 0.000 0.246 147 I C 1.274 177.293 176.117 -0.163 0.000 1.091 147 I CA -0.067 61.133 61.300 -0.166 0.000 1.469 147 I CB 0.045 37.798 38.000 -0.412 0.000 1.324 147 I HN 0.269 nan 8.210 nan 0.000 0.461 148 L N 2.687 123.837 121.223 -0.122 0.000 2.265 148 L HA 0.446 4.786 4.340 0.001 0.000 0.288 148 L C -0.663 176.169 176.870 -0.064 0.000 1.058 148 L CA 0.193 55.002 54.840 -0.053 0.000 0.809 148 L CB 0.470 42.562 42.059 0.054 0.000 1.179 148 L HN 0.016 nan 8.230 nan 0.000 0.429 149 I N 6.564 127.053 120.570 -0.135 0.000 2.362 149 I HA 0.314 4.484 4.170 0.001 0.000 0.289 149 I C -0.645 175.405 176.117 -0.112 0.000 0.994 149 I CA -0.584 60.566 61.300 -0.250 0.000 1.158 149 I CB 1.346 39.036 38.000 -0.517 0.000 1.315 149 I HN 0.489 nan 8.210 nan 0.000 0.451 150 L N 6.132 127.334 121.223 -0.036 0.000 2.307 150 L HA 0.465 4.806 4.340 0.001 0.000 0.282 150 L C -0.070 176.858 176.870 0.097 0.000 1.051 150 L CA -0.515 54.343 54.840 0.029 0.000 0.804 150 L CB 1.300 43.386 42.059 0.045 0.000 1.197 150 L HN 0.599 nan 8.230 nan 0.000 0.431 151 Q N 2.433 122.283 119.800 0.083 0.000 2.394 151 Q HA 0.315 4.655 4.340 0.001 0.000 0.259 151 Q C -1.100 174.866 176.000 -0.058 0.000 1.021 151 Q CA -0.688 55.145 55.803 0.050 0.000 0.805 151 Q CB 1.884 30.683 28.738 0.103 0.000 1.226 151 Q HN 0.492 nan 8.270 nan 0.000 0.476 152 V N 5.488 125.344 119.914 -0.096 0.000 2.475 152 V HA -0.133 3.988 4.120 0.001 0.000 0.292 152 V C 1.252 177.283 176.094 -0.104 0.000 1.003 152 V CA 0.592 62.825 62.300 -0.112 0.000 1.120 152 V CB 0.794 32.545 31.823 -0.119 0.000 0.937 152 V HN 0.871 nan 8.190 nan 0.000 0.476 153 Q N 3.526 123.267 119.800 -0.100 0.000 2.033 153 Q HA 0.060 4.401 4.340 0.001 0.000 0.196 153 Q C 0.691 176.664 176.000 -0.045 0.000 0.970 153 Q CA 1.340 57.100 55.803 -0.071 0.000 0.828 153 Q CB 0.248 28.941 28.738 -0.074 0.000 0.895 153 Q HN 0.976 nan 8.270 nan 0.000 0.440 154 S N -1.556 114.116 115.700 -0.046 0.000 2.701 154 S HA 0.219 4.689 4.470 0.001 0.000 0.267 154 S C -0.840 173.762 174.600 0.004 0.000 1.034 154 S CA -0.964 57.245 58.200 0.016 0.000 0.867 154 S CB 0.774 64.004 63.200 0.049 0.000 1.123 154 S HN 0.256 nan 8.310 nan 0.000 0.470 155 H N 0.406 119.475 119.070 -0.002 0.000 2.671 155 H HA 0.391 4.947 4.556 0.001 0.000 0.372 155 H C 0.540 175.886 175.328 0.030 0.000 1.227 155 H CA -0.031 56.022 56.048 0.008 0.000 1.426 155 H CB 0.600 30.360 29.762 -0.002 0.000 1.480 155 H HN 0.663 nan 8.280 nan 0.000 0.611 156 E N 0.462 120.754 120.200 0.153 0.000 2.520 156 E HA 0.021 4.371 4.350 0.001 0.000 0.201 156 E C 0.069 176.705 176.600 0.059 0.000 0.894 156 E CA 0.502 56.958 56.400 0.093 0.000 1.161 156 E CB 0.341 30.079 29.700 0.064 0.000 1.137 156 E HN 0.726 nan 8.360 nan 0.000 0.510 157 D N -0.634 119.800 120.400 0.057 0.000 2.784 157 D HA 0.119 4.760 4.640 0.001 0.000 0.256 157 D C 0.045 176.394 176.300 0.082 0.000 1.129 157 D CA -0.590 53.436 54.000 0.043 0.000 1.102 157 D CB 0.160 40.965 40.800 0.009 0.000 1.330 157 D HN -0.188 nan 8.370 nan 0.000 0.626 158 E N -0.998 119.231 120.200 0.048 0.000 2.303 158 E HA 0.103 4.453 4.350 0.001 0.000 0.211 158 E C 0.098 176.732 176.600 0.056 0.000 1.223 158 E CA 0.290 56.722 56.400 0.054 0.000 1.344 158 E CB -0.065 29.645 29.700 0.015 0.000 1.299 158 E HN 0.356 nan 8.360 nan 0.000 0.441 159 Q N -1.645 118.191 119.800 0.060 0.000 2.038 159 Q HA 0.071 4.411 4.340 0.001 0.000 0.202 159 Q C -0.504 175.496 176.000 -0.001 0.000 0.690 159 Q CA 0.205 56.027 55.803 0.031 0.000 0.834 159 Q CB 1.324 30.079 28.738 0.028 0.000 1.250 159 Q HN 0.086 nan 8.270 nan 0.000 0.430 160 T N 1.204 115.754 114.554 -0.006 0.000 2.859 160 T HA 0.667 5.018 4.350 0.001 0.000 0.281 160 T C -0.553 174.126 174.700 -0.034 0.000 1.005 160 T CA -0.412 61.667 62.100 -0.037 0.000 1.025 160 T CB 1.490 70.319 68.868 -0.065 0.000 0.977 160 T HN 0.024 nan 8.240 nan 0.000 0.458 161 L N 1.785 122.969 121.223 -0.064 0.000 2.346 161 L HA 0.515 4.855 4.340 0.001 0.000 0.274 161 L C 0.309 177.125 176.870 -0.091 0.000 1.007 161 L CA -0.909 53.852 54.840 -0.132 0.000 0.818 161 L CB 1.991 43.917 42.059 -0.221 0.000 1.284 161 L HN 0.647 nan 8.230 nan 0.000 0.424 162 E N 1.617 121.745 120.200 -0.119 0.000 2.259 162 E HA 0.399 4.749 4.350 0.001 0.000 0.281 162 E C -1.589 174.842 176.600 -0.280 0.000 1.027 162 E CA -0.426 55.783 56.400 -0.318 0.000 0.838 162 E CB 1.154 30.771 29.700 -0.138 0.000 1.066 162 E HN 0.572 nan 8.360 nan 0.000 0.401 163 C N 3.450 122.540 119.300 -0.350 0.000 2.551 163 C HA 0.316 4.776 4.460 0.001 0.000 0.332 163 C C -0.158 174.734 174.990 -0.164 0.000 1.139 163 C CA -0.772 58.121 59.018 -0.207 0.000 1.328 163 C CB 1.453 29.090 27.740 -0.173 0.000 1.903 163 C HN 0.734 nan 8.230 nan 0.000 0.459 164 T N 2.215 116.712 114.554 -0.095 0.000 2.918 164 T HA 0.308 4.658 4.350 0.001 0.000 0.302 164 T C 0.090 174.773 174.700 -0.030 0.000 1.045 164 T CA -0.157 61.910 62.100 -0.056 0.000 1.114 164 T CB 0.613 69.466 68.868 -0.024 0.000 0.965 164 T HN 0.465 nan 8.240 nan 0.000 0.540 165 V N 3.999 123.901 119.914 -0.020 0.000 2.318 165 V HA 0.172 4.292 4.120 0.001 0.000 0.271 165 V C 1.711 177.802 176.094 -0.006 0.000 1.030 165 V CA -0.356 61.944 62.300 -0.001 0.000 0.844 165 V CB 0.526 32.358 31.823 0.014 0.000 1.015 165 V HN 1.201 nan 8.190 nan 0.000 0.460 166 T N 1.607 116.152 114.554 -0.015 0.000 3.023 166 T HA -0.010 4.341 4.350 0.001 0.000 0.266 166 T C 0.580 175.260 174.700 -0.032 0.000 1.093 166 T CA 0.871 62.956 62.100 -0.025 0.000 1.129 166 T CB -0.281 68.559 68.868 -0.047 0.000 0.899 166 T HN 0.776 nan 8.240 nan 0.000 0.491 167 N N -0.456 118.226 118.700 -0.030 0.000 2.329 167 N HA 0.462 5.203 4.740 0.001 0.000 0.282 167 N C -1.629 173.886 175.510 0.009 0.000 1.198 167 N CA -0.921 52.117 53.050 -0.021 0.000 0.790 167 N CB 1.935 40.396 38.487 -0.042 0.000 1.579 167 N HN -0.037 nan 8.380 nan 0.000 0.475 168 S N 0.359 116.071 115.700 0.019 0.000 2.537 168 S HA 0.428 4.898 4.470 0.001 0.000 0.275 168 S C -0.803 173.860 174.600 0.105 0.000 1.272 168 S CA -0.241 57.981 58.200 0.037 0.000 1.050 168 S CB 0.155 63.362 63.200 0.012 0.000 0.961 168 S HN 0.798 nan 8.310 nan 0.000 0.496 169 H N 0.000 119.046 119.070 -0.040 0.000 3.020 169 H HA 0.290 4.847 4.556 0.001 0.000 0.303 169 H C -1.543 173.748 175.328 -0.063 0.000 1.332 169 H CA -0.380 55.642 56.048 -0.044 0.000 1.282 169 H CB 0.496 30.239 29.762 -0.032 0.000 1.928 169 H HN 0.540 nan 8.280 nan 0.000 0.519 170 T N 4.965 119.028 114.554 -0.819 0.000 2.758 170 T HA 0.492 4.843 4.350 0.001 0.000 0.285 170 T C 0.212 174.541 174.700 -0.617 0.000 0.981 170 T CA -0.596 61.164 62.100 -0.566 0.000 0.965 170 T CB 0.019 68.660 68.868 -0.378 0.000 0.927 170 T HN 0.510 nan 8.240 nan 0.000 0.448 171 I N 0.098 120.442 120.570 -0.378 0.000 2.412 171 I HA 0.709 4.879 4.170 0.001 0.000 0.296 171 I C 0.148 176.074 176.117 -0.318 0.000 0.987 171 I CA -0.729 60.410 61.300 -0.269 0.000 1.180 171 I CB 1.616 39.461 38.000 -0.257 0.000 1.340 171 I HN 0.384 nan 8.210 nan 0.000 0.455 172 S N 3.052 118.683 115.700 -0.116 0.000 2.666 172 S HA 0.280 4.750 4.470 0.001 0.000 0.279 172 S C -0.505 174.208 174.600 0.188 0.000 1.149 172 S CA -0.647 57.544 58.200 -0.016 0.000 1.020 172 S CB 0.480 63.690 63.200 0.017 0.000 1.127 172 S HN 0.672 nan 8.310 nan 0.000 0.537 173 D N 0.948 121.508 120.400 0.267 0.000 2.399 173 D HA 0.260 4.901 4.640 0.001 0.000 0.241 173 D C -0.078 176.382 176.300 0.266 0.000 1.133 173 D CA 0.454 54.648 54.000 0.323 0.000 0.890 173 D CB 0.044 40.961 40.800 0.195 0.000 1.201 173 D HN 0.403 nan 8.370 nan 0.000 0.432 174 R N 0.410 121.023 120.500 0.187 0.000 3.209 174 R HA -0.191 4.150 4.340 0.001 0.000 0.252 174 R C -0.570 175.837 176.300 0.178 0.000 0.958 174 R CA 0.223 56.394 56.100 0.118 0.000 0.651 174 R CB -1.112 29.198 30.300 0.017 0.000 1.142 174 R HN 0.233 nan 8.270 nan 0.000 0.441 175 R N 0.269 120.872 120.500 0.171 0.000 2.539 175 R HA 0.260 4.600 4.340 0.001 0.000 0.275 175 R C 1.080 177.455 176.300 0.125 0.000 1.077 175 R CA -0.240 55.956 56.100 0.160 0.000 1.097 175 R CB 0.432 30.812 30.300 0.135 0.000 1.018 175 R HN 0.372 nan 8.270 nan 0.000 0.483 176 G N 0.627 109.509 108.800 0.136 0.000 2.334 176 G HA2 0.234 4.195 3.960 0.001 0.000 0.261 176 G HA3 0.234 4.195 3.960 0.001 0.000 0.261 176 G C -0.517 174.456 174.900 0.122 0.000 1.257 176 G CA -0.371 44.804 45.100 0.126 0.000 0.935 176 G HN 0.363 nan 8.290 nan 0.000 0.480 177 V N 4.576 124.549 119.914 0.098 0.000 2.350 177 V HA 0.364 4.485 4.120 0.001 0.000 0.276 177 V C -0.253 175.892 176.094 0.085 0.000 1.028 177 V CA -1.142 61.227 62.300 0.116 0.000 0.860 177 V CB 0.645 32.543 31.823 0.124 0.000 0.990 177 V HN 0.689 nan 8.190 nan 0.000 0.453 178 N N 6.606 125.380 118.700 0.123 0.000 2.424 178 N HA 0.458 5.198 4.740 0.001 0.000 0.271 178 N C -1.163 174.370 175.510 0.038 0.000 0.985 178 N CA -0.408 52.671 53.050 0.047 0.000 0.921 178 N CB 2.021 40.511 38.487 0.004 0.000 1.149 178 N HN 0.600 nan 8.380 nan 0.000 0.492 179 L N 4.428 125.648 121.223 -0.006 0.000 2.295 179 L HA 0.423 4.763 4.340 0.001 0.000 0.281 179 L C -2.248 174.592 176.870 -0.051 0.000 1.018 179 L CA -1.720 53.133 54.840 0.021 0.000 0.841 179 L CB 1.347 43.432 42.059 0.043 0.000 1.218 179 L HN 0.241 nan 8.230 nan 0.000 0.424 180 P HA 0.315 nan 4.420 nan 0.000 0.285 180 P C 0.833 178.106 177.300 -0.045 0.000 1.259 180 P CA 0.024 63.056 63.100 -0.114 0.000 0.794 180 P CB 1.632 33.206 31.700 -0.210 0.000 0.940 181 G N 1.884 110.647 108.800 -0.062 0.000 2.304 181 G HA2 -0.360 3.600 3.960 0.001 0.000 0.252 181 G HA3 -0.360 3.600 3.960 0.001 0.000 0.252 181 G C 1.060 175.940 174.900 -0.034 0.000 1.014 181 G CA 0.287 45.351 45.100 -0.059 0.000 0.619 181 G HN 0.560 nan 8.290 nan 0.000 0.525 182 C N 1.178 120.470 119.300 -0.014 0.000 2.511 182 C HA 0.333 4.793 4.460 0.001 0.000 0.277 182 C C 1.373 176.365 174.990 0.004 0.000 1.451 182 C CA 0.077 59.099 59.018 0.007 0.000 1.735 182 C CB -1.060 26.697 27.740 0.029 0.000 1.704 182 C HN 0.729 nan 8.230 nan 0.000 0.571 183 D N 0.685 121.075 120.400 -0.016 0.000 2.689 183 D HA -0.159 4.481 4.640 0.001 0.000 0.237 183 D C 0.166 176.459 176.300 -0.011 0.000 1.148 183 D CA 0.737 54.729 54.000 -0.014 0.000 0.656 183 D CB -0.970 39.828 40.800 -0.003 0.000 1.050 183 D HN 0.488 nan 8.370 nan 0.000 0.426 184 V N -0.302 119.584 119.914 -0.047 0.000 2.420 184 V HA 0.101 4.221 4.120 0.001 0.000 0.274 184 V C 0.820 176.855 176.094 -0.098 0.000 1.003 184 V CA -0.494 61.752 62.300 -0.088 0.000 1.092 184 V CB 0.892 32.546 31.823 -0.282 0.000 1.002 184 V HN 0.169 nan 8.190 nan 0.000 0.473 185 D N 5.451 125.863 120.400 0.019 0.000 2.368 185 D HA 0.310 4.951 4.640 0.001 0.000 0.268 185 D C -0.533 175.773 176.300 0.010 0.000 1.298 185 D CA 0.501 54.520 54.000 0.032 0.000 0.938 185 D CB 0.096 40.945 40.800 0.081 0.000 1.101 185 D HN 0.705 nan 8.370 nan 0.000 0.509 186 L N 5.378 126.569 121.223 -0.052 0.000 2.438 186 L HA 0.391 4.732 4.340 0.001 0.000 0.270 186 L C -2.001 174.850 176.870 -0.032 0.000 0.972 186 L CA -2.006 52.796 54.840 -0.063 0.000 0.831 186 L CB 2.399 44.350 42.059 -0.181 0.000 1.273 186 L HN 0.319 nan 8.230 nan 0.000 0.405 187 P HA -0.079 nan 4.420 nan 0.000 0.257 187 P C 0.401 177.702 177.300 0.002 0.000 1.162 187 P CA 0.171 63.276 63.100 0.008 0.000 0.762 187 P CB 0.835 32.546 31.700 0.018 0.000 0.753 188 A N 3.756 126.582 122.820 0.011 0.000 2.125 188 A HA -0.041 4.279 4.320 0.001 0.000 0.219 188 A C 1.011 178.612 177.584 0.028 0.000 1.156 188 A CA 1.219 53.268 52.037 0.020 0.000 0.671 188 A CB -0.122 18.892 19.000 0.025 0.000 0.794 188 A HN 0.480 nan 8.150 nan 0.000 0.459 189 V N 1.174 121.103 119.914 0.025 0.000 2.501 189 V HA 0.441 4.562 4.120 0.001 0.000 0.277 189 V C -0.054 176.057 176.094 0.028 0.000 1.004 189 V CA -0.143 62.175 62.300 0.029 0.000 0.862 189 V CB 0.914 32.754 31.823 0.028 0.000 1.035 189 V HN 0.537 nan 8.190 nan 0.000 0.448 190 S N 5.247 120.965 115.700 0.029 0.000 2.603 190 S HA 0.638 5.109 4.470 0.001 0.000 0.268 190 S C 1.563 176.187 174.600 0.040 0.000 1.317 190 S CA 0.167 58.386 58.200 0.031 0.000 1.012 190 S CB 1.830 65.046 63.200 0.026 0.000 0.926 190 S HN 1.619 nan 8.310 nan 0.000 0.539 191 A N 2.494 125.339 122.820 0.041 0.000 1.892 191 A HA -0.161 4.159 4.320 0.001 0.000 0.218 191 A C 2.083 179.701 177.584 0.057 0.000 1.188 191 A CA 1.926 53.990 52.037 0.045 0.000 0.631 191 A CB -1.067 17.958 19.000 0.042 0.000 0.822 191 A HN 0.967 nan 8.150 nan 0.000 0.447 192 K N -0.165 120.274 120.400 0.065 0.000 2.113 192 K HA -0.181 4.139 4.320 0.001 0.000 0.208 192 K C 1.386 178.050 176.600 0.107 0.000 1.047 192 K CA 1.584 57.925 56.287 0.089 0.000 0.928 192 K CB -0.288 32.265 32.500 0.089 0.000 0.716 192 K HN 0.467 nan 8.250 nan 0.000 0.446 193 D N 0.525 120.972 120.400 0.079 0.000 2.137 193 D HA -0.062 4.578 4.640 0.001 0.000 0.202 193 D C 1.953 178.286 176.300 0.056 0.000 0.970 193 D CA 0.844 54.882 54.000 0.063 0.000 0.837 193 D CB -0.108 40.720 40.800 0.047 0.000 0.981 193 D HN 0.141 nan 8.370 nan 0.000 0.475 194 R N 0.600 121.133 120.500 0.056 0.000 2.105 194 R HA -0.095 4.246 4.340 0.001 0.000 0.239 194 R C 2.336 178.683 176.300 0.079 0.000 1.135 194 R CA 0.649 56.781 56.100 0.053 0.000 0.967 194 R CB -0.323 30.004 30.300 0.045 0.000 0.861 194 R HN 0.093 nan 8.270 nan 0.000 0.442 195 V N 1.351 121.328 119.914 0.104 0.000 2.261 195 V HA -0.253 3.867 4.120 0.001 0.000 0.246 195 V C 1.719 177.974 176.094 0.269 0.000 1.047 195 V CA 1.960 64.355 62.300 0.158 0.000 1.015 195 V CB -0.413 31.489 31.823 0.131 0.000 0.642 195 V HN 0.271 nan 8.190 nan 0.000 0.446 196 D N 0.025 120.558 120.400 0.222 0.000 2.117 196 D HA -0.131 4.510 4.640 0.001 0.000 0.197 196 D C 2.171 178.452 176.300 -0.031 0.000 0.987 196 D CA 1.284 55.341 54.000 0.095 0.000 0.829 196 D CB -0.223 40.569 40.800 -0.014 0.000 0.961 196 D HN 0.334 nan 8.370 nan 0.000 0.460 197 L N 0.611 121.822 121.223 -0.020 0.000 2.017 197 L HA -0.174 4.167 4.340 0.001 0.000 0.208 197 L C 2.689 179.561 176.870 0.003 0.000 1.073 197 L CA 1.034 55.844 54.840 -0.049 0.000 0.745 197 L CB -0.492 41.549 42.059 -0.030 0.000 0.894 197 L HN 0.043 nan 8.230 nan 0.000 0.432 198 Q N 0.011 119.851 119.800 0.066 0.000 2.112 198 Q HA -0.289 4.051 4.340 0.001 0.000 0.206 198 Q C 2.271 178.335 176.000 0.107 0.000 0.987 198 Q CA 2.153 58.003 55.803 0.078 0.000 0.858 198 Q CB -0.236 28.564 28.738 0.103 0.000 0.905 198 Q HN 0.466 nan 8.270 nan 0.000 0.420 199 F N 0.320 120.298 119.950 0.047 0.000 2.216 199 F HA -0.048 4.480 4.527 0.001 0.000 0.300 199 F C 1.860 177.651 175.800 -0.014 0.000 1.085 199 F CA 1.733 59.780 58.000 0.078 0.000 1.326 199 F CB -0.540 38.571 39.000 0.185 0.000 1.027 199 F HN 0.099 nan 8.300 nan 0.000 0.497 200 G N -0.012 108.725 108.800 -0.105 0.000 2.402 200 G HA2 -0.185 3.775 3.960 0.001 0.000 0.216 200 G HA3 -0.185 3.775 3.960 0.001 0.000 0.216 200 G C 1.703 176.475 174.900 -0.214 0.000 1.162 200 G CA 1.084 46.047 45.100 -0.228 0.000 0.777 200 G HN 0.327 nan 8.290 nan 0.000 0.539 201 V N 0.705 120.536 119.914 -0.137 0.000 2.343 201 V HA -0.168 3.952 4.120 0.001 0.000 0.247 201 V C 2.653 178.674 176.094 -0.123 0.000 1.051 201 V CA 2.160 64.396 62.300 -0.106 0.000 1.036 201 V CB -0.500 31.288 31.823 -0.058 0.000 0.654 201 V HN 0.448 nan 8.190 nan 0.000 0.451 202 E N -0.284 119.830 120.200 -0.144 0.000 2.051 202 E HA -0.220 4.131 4.350 0.001 0.000 0.192 202 E C 2.375 178.857 176.600 -0.195 0.000 0.991 202 E CA 1.249 57.565 56.400 -0.140 0.000 0.799 202 E CB -0.127 29.509 29.700 -0.106 0.000 0.748 202 E HN 0.556 nan 8.360 nan 0.000 0.449 203 Q N -0.865 118.731 119.800 -0.340 0.000 2.245 203 Q HA 0.006 4.346 4.340 0.001 0.000 0.201 203 Q C 1.066 176.945 176.000 -0.201 0.000 0.955 203 Q CA 1.039 56.654 55.803 -0.312 0.000 0.870 203 Q CB 0.684 29.121 28.738 -0.503 0.000 0.945 203 Q HN 0.405 nan 8.270 nan 0.000 0.461 204 G N 1.468 110.155 108.800 -0.188 0.000 2.356 204 G HA2 -0.205 3.755 3.960 0.001 0.000 0.233 204 G HA3 -0.205 3.755 3.960 0.001 0.000 0.233 204 G C 0.180 175.006 174.900 -0.124 0.000 1.105 204 G CA 0.107 45.129 45.100 -0.131 0.000 0.861 204 G HN 0.301 nan 8.290 nan 0.000 0.493 205 V N -2.261 117.567 119.914 -0.145 0.000 2.872 205 V HA 0.398 4.519 4.120 0.001 0.000 0.307 205 V C 1.186 177.208 176.094 -0.120 0.000 1.072 205 V CA 0.688 62.908 62.300 -0.135 0.000 1.148 205 V CB 1.090 32.815 31.823 -0.164 0.000 0.954 205 V HN 0.211 nan 8.190 nan 0.000 0.490 206 D N 3.077 123.407 120.400 -0.116 0.000 2.213 206 D HA 0.113 4.753 4.640 0.001 0.000 0.205 206 D C 0.735 176.973 176.300 -0.104 0.000 0.961 206 D CA 1.678 55.621 54.000 -0.095 0.000 0.853 206 D CB 0.311 41.065 40.800 -0.077 0.000 0.967 206 D HN 0.836 nan 8.370 nan 0.000 0.496 207 M N -0.732 118.768 119.600 -0.166 0.000 2.520 207 M HA 0.409 4.890 4.480 0.001 0.000 0.280 207 M C -1.907 174.222 176.300 -0.284 0.000 1.232 207 M CA -0.861 54.330 55.300 -0.181 0.000 0.892 207 M CB 2.852 35.364 32.600 -0.148 0.000 1.728 207 M HN -0.405 nan 8.290 nan 0.000 0.475 208 I N 2.991 123.454 120.570 -0.179 0.000 2.362 208 I HA 0.375 4.545 4.170 0.001 0.000 0.289 208 I C -1.174 174.950 176.117 0.012 0.000 0.994 208 I CA -0.501 60.707 61.300 -0.152 0.000 1.158 208 I CB 1.058 39.014 38.000 -0.073 0.000 1.315 208 I HN 0.605 nan 8.210 nan 0.000 0.451 209 F N 4.979 124.916 119.950 -0.022 0.000 2.406 209 F HA 0.389 4.916 4.527 0.001 0.000 0.358 209 F C 1.058 176.856 175.800 -0.004 0.000 1.161 209 F CA -1.292 56.703 58.000 -0.008 0.000 1.185 209 F CB -0.016 38.986 39.000 0.004 0.000 1.421 209 F HN 0.468 nan 8.300 nan 0.000 0.576 210 A N 2.471 125.397 122.820 0.177 0.000 2.444 210 A HA 0.407 4.727 4.320 0.001 0.000 0.273 210 A C 0.689 178.333 177.584 0.100 0.000 1.136 210 A CA -0.130 51.971 52.037 0.108 0.000 0.799 210 A CB -0.062 18.983 19.000 0.076 0.000 1.081 210 A HN 0.538 nan 8.150 nan 0.000 0.509 211 S N 1.130 116.904 115.700 0.124 0.000 2.592 211 S HA 0.445 4.915 4.470 0.001 0.000 0.271 211 S C 0.113 174.837 174.600 0.207 0.000 1.326 211 S CA -0.130 58.155 58.200 0.141 0.000 1.024 211 S CB -0.214 63.134 63.200 0.246 0.000 0.921 211 S HN 0.736 nan 8.310 nan 0.000 0.527 212 F N 0.153 120.112 119.950 0.015 0.000 3.079 212 F HA -0.177 4.351 4.527 0.001 0.000 0.274 212 F C 0.339 176.142 175.800 0.004 0.000 0.940 212 F CA -0.129 57.873 58.000 0.004 0.000 0.932 212 F CB -1.363 37.636 39.000 -0.002 0.000 0.891 212 F HN 0.357 nan 8.300 nan 0.000 0.722 213 I N 1.178 121.809 120.570 0.102 0.000 2.710 213 I HA -0.011 4.160 4.170 0.001 0.000 0.286 213 I C 1.533 177.686 176.117 0.061 0.000 1.181 213 I CA 0.750 62.092 61.300 0.071 0.000 1.430 213 I CB 0.959 38.981 38.000 0.036 0.000 1.367 213 I HN 0.460 nan 8.210 nan 0.000 0.577 214 R N 3.136 123.672 120.500 0.059 0.000 2.568 214 R HA 0.234 4.574 4.340 0.001 0.000 0.254 214 R C 0.071 176.390 176.300 0.032 0.000 0.925 214 R CA -0.146 55.985 56.100 0.051 0.000 1.025 214 R CB 0.473 30.815 30.300 0.069 0.000 1.428 214 R HN 0.612 nan 8.270 nan 0.000 0.573 215 S N -1.175 114.542 115.700 0.029 0.000 2.638 215 S HA 0.687 5.158 4.470 0.001 0.000 0.274 215 S C 0.627 175.237 174.600 0.017 0.000 1.157 215 S CA -0.494 57.718 58.200 0.020 0.000 0.826 215 S CB 1.744 64.957 63.200 0.021 0.000 1.139 215 S HN 0.082 nan 8.310 nan 0.000 0.474 216 A N 0.867 123.694 122.820 0.012 0.000 1.873 216 A HA -0.025 4.295 4.320 0.001 0.000 0.215 216 A C 1.937 179.528 177.584 0.013 0.000 1.186 216 A CA 1.812 53.855 52.037 0.010 0.000 0.616 216 A CB -1.349 17.654 19.000 0.006 0.000 0.823 216 A HN 1.003 nan 8.150 nan 0.000 0.442 217 E N -0.514 119.694 120.200 0.013 0.000 2.147 217 E HA -0.338 4.013 4.350 0.001 0.000 0.199 217 E C 2.171 178.781 176.600 0.017 0.000 1.005 217 E CA 1.697 58.105 56.400 0.014 0.000 0.810 217 E CB -0.159 29.549 29.700 0.014 0.000 0.736 217 E HN 0.775 nan 8.360 nan 0.000 0.460 218 Q N -0.063 119.750 119.800 0.021 0.000 2.124 218 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 218 Q C 2.109 178.125 176.000 0.026 0.000 0.977 218 Q CA 1.783 57.602 55.803 0.026 0.000 0.850 218 Q CB 0.162 28.920 28.738 0.033 0.000 0.901 218 Q HN 0.244 nan 8.270 nan 0.000 0.429 219 V N 0.152 120.080 119.914 0.023 0.000 2.358 219 V HA -0.167 3.954 4.120 0.001 0.000 0.246 219 V C 2.309 178.414 176.094 0.019 0.000 1.047 219 V CA 1.719 64.033 62.300 0.023 0.000 1.035 219 V CB -1.325 30.509 31.823 0.020 0.000 0.658 219 V HN 0.601 nan 8.190 nan 0.000 0.452 220 G N -0.013 108.797 108.800 0.016 0.000 2.446 220 G HA2 -0.294 3.666 3.960 0.001 0.000 0.217 220 G HA3 -0.294 3.666 3.960 0.001 0.000 0.217 220 G C 1.245 176.154 174.900 0.014 0.000 1.168 220 G CA 1.128 46.236 45.100 0.014 0.000 0.771 220 G HN 0.478 nan 8.290 nan 0.000 0.551 221 D N 0.027 120.437 120.400 0.016 0.000 2.190 221 D HA -0.101 4.539 4.640 0.001 0.000 0.200 221 D C 2.709 179.019 176.300 0.017 0.000 0.992 221 D CA 0.786 54.797 54.000 0.017 0.000 0.854 221 D CB -0.159 40.653 40.800 0.020 0.000 0.936 221 D HN 0.261 nan 8.370 nan 0.000 0.462 222 V N 0.285 120.210 119.914 0.018 0.000 2.283 222 V HA -0.143 3.978 4.120 0.001 0.000 0.243 222 V C 2.539 178.638 176.094 0.008 0.000 1.039 222 V CA 1.326 63.635 62.300 0.015 0.000 1.016 222 V CB -0.384 31.450 31.823 0.019 0.000 0.650 222 V HN 0.074 nan 8.190 nan 0.000 0.449 223 R N 0.118 120.623 120.500 0.009 0.000 2.096 223 R HA -0.162 4.179 4.340 0.001 0.000 0.235 223 R C 2.423 178.726 176.300 0.005 0.000 1.127 223 R CA 1.570 57.673 56.100 0.005 0.000 0.968 223 R CB -0.172 30.132 30.300 0.007 0.000 0.861 223 R HN 0.415 nan 8.270 nan 0.000 0.440 224 K N -0.389 120.016 120.400 0.008 0.000 2.097 224 K HA -0.077 4.243 4.320 0.001 0.000 0.205 224 K C 1.754 178.359 176.600 0.009 0.000 1.050 224 K CA 1.277 57.570 56.287 0.009 0.000 0.938 224 K CB -0.010 32.497 32.500 0.011 0.000 0.718 224 K HN 0.219 nan 8.250 nan 0.000 0.442 225 A N 0.705 123.531 122.820 0.010 0.000 2.067 225 A HA -0.021 4.300 4.320 0.001 0.000 0.217 225 A C 1.892 179.480 177.584 0.008 0.000 1.156 225 A CA 0.702 52.746 52.037 0.012 0.000 0.683 225 A CB -0.281 18.729 19.000 0.016 0.000 0.808 225 A HN 0.243 nan 8.150 nan 0.000 0.455 226 L N -1.084 120.140 121.223 0.001 0.000 2.275 226 L HA 0.127 4.467 4.340 0.001 0.000 0.215 226 L C 1.491 178.358 176.870 -0.005 0.000 1.119 226 L CA 0.588 55.423 54.840 -0.008 0.000 0.790 226 L CB -0.793 41.257 42.059 -0.016 0.000 0.919 226 L HN 0.638 nan 8.230 nan 0.000 0.443 227 G N -0.483 108.318 108.800 0.001 0.000 2.760 227 G HA2 -0.206 3.755 3.960 0.001 0.000 0.246 227 G HA3 -0.206 3.755 3.960 0.001 0.000 0.246 227 G C -2.238 172.662 174.900 -0.000 0.000 1.359 227 G CA -0.334 44.767 45.100 0.002 0.000 0.861 227 G HN 0.034 nan 8.290 nan 0.000 0.541 228 P HA 0.106 nan 4.420 nan 0.000 0.227 228 P C 1.738 179.036 177.300 -0.003 0.000 1.161 228 P CA 0.883 63.984 63.100 0.001 0.000 0.788 228 P CB 0.153 31.855 31.700 0.003 0.000 0.822 229 K N -0.267 120.130 120.400 -0.005 0.000 2.148 229 K HA 0.033 4.354 4.320 0.001 0.000 0.204 229 K C 1.493 178.082 176.600 -0.018 0.000 1.050 229 K CA 1.246 57.527 56.287 -0.011 0.000 0.942 229 K CB -0.693 31.799 32.500 -0.012 0.000 0.724 229 K HN 0.153 nan 8.250 nan 0.000 0.446 230 G N 1.706 110.495 108.800 -0.019 0.000 4.804 230 G HA2 0.076 4.036 3.960 0.001 0.000 0.310 230 G HA3 0.076 4.036 3.960 0.001 0.000 0.310 230 G C 0.897 175.786 174.900 -0.018 0.000 1.389 230 G CA -0.503 44.582 45.100 -0.025 0.000 1.106 230 G HN 0.235 nan 8.290 nan 0.000 0.595 231 R N -0.946 119.547 120.500 -0.011 0.000 2.153 231 R HA 0.073 4.414 4.340 0.001 0.000 0.218 231 R C 0.632 176.930 176.300 -0.004 0.000 1.072 231 R CA 0.784 56.882 56.100 -0.005 0.000 0.990 231 R CB 0.060 30.360 30.300 0.001 0.000 0.889 231 R HN 0.035 nan 8.270 nan 0.000 0.452 232 D N 1.222 121.617 120.400 -0.008 0.000 2.317 232 D HA 0.111 4.751 4.640 0.001 0.000 0.211 232 D C 0.592 176.885 176.300 -0.012 0.000 0.966 232 D CA 0.464 54.460 54.000 -0.006 0.000 0.876 232 D CB 0.094 40.890 40.800 -0.006 0.000 0.927 232 D HN 0.236 nan 8.370 nan 0.000 0.519 233 I N 1.375 121.932 120.570 -0.022 0.000 2.588 233 I HA 0.002 4.173 4.170 0.001 0.000 0.283 233 I C 0.921 177.026 176.117 -0.020 0.000 1.119 233 I CA -0.120 61.160 61.300 -0.033 0.000 1.419 233 I CB 0.681 38.650 38.000 -0.053 0.000 1.394 233 I HN -0.284 nan 8.210 nan 0.000 0.562 234 M N 6.366 125.956 119.600 -0.017 0.000 2.242 234 M HA 0.337 4.818 4.480 0.001 0.000 0.344 234 M C -0.421 175.888 176.300 0.014 0.000 1.140 234 M CA 0.127 55.431 55.300 0.007 0.000 1.160 234 M CB 0.879 33.494 32.600 0.024 0.000 1.491 234 M HN 0.424 nan 8.290 nan 0.000 0.459 235 I N 3.938 124.529 120.570 0.036 0.000 2.428 235 I HA 0.246 4.416 4.170 0.001 0.000 0.279 235 I C -0.728 175.440 176.117 0.086 0.000 1.040 235 I CA -0.474 60.857 61.300 0.051 0.000 1.171 235 I CB 0.798 38.818 38.000 0.033 0.000 1.312 235 I HN 0.438 nan 8.210 nan 0.000 0.470 236 I N 5.224 125.890 120.570 0.161 0.000 2.301 236 I HA 0.145 4.315 4.170 0.001 0.000 0.292 236 I C 0.256 176.440 176.117 0.112 0.000 1.046 236 I CA -0.467 60.933 61.300 0.167 0.000 1.282 236 I CB 0.625 38.808 38.000 0.305 0.000 1.409 236 I HN 0.485 nan 8.210 nan 0.000 0.484 237 C N 6.756 126.082 119.300 0.044 0.000 2.566 237 C HA 0.172 4.632 4.460 0.001 0.000 0.393 237 C C 1.073 176.045 174.990 -0.031 0.000 1.309 237 C CA -0.804 58.225 59.018 0.017 0.000 1.801 237 C CB -0.737 27.009 27.740 0.009 0.000 2.493 237 C HN 0.581 nan 8.230 nan 0.000 0.575 238 K N 3.926 124.301 120.400 -0.041 0.000 2.273 238 K HA 0.315 4.635 4.320 0.001 0.000 0.287 238 K C -0.255 176.269 176.600 -0.127 0.000 1.089 238 K CA -0.148 56.074 56.287 -0.108 0.000 0.909 238 K CB 0.345 32.773 32.500 -0.120 0.000 1.123 238 K HN 0.519 nan 8.250 nan 0.000 0.473 239 I N 4.691 125.188 120.570 -0.122 0.000 2.347 239 I HA -0.014 4.156 4.170 0.001 0.000 0.294 239 I C 0.985 177.001 176.117 -0.168 0.000 1.090 239 I CA 0.510 61.740 61.300 -0.116 0.000 1.314 239 I CB -0.151 37.798 38.000 -0.085 0.000 1.423 239 I HN 0.765 nan 8.210 nan 0.000 0.503 240 E N 4.641 124.703 120.200 -0.230 0.000 2.945 240 E HA 0.158 4.509 4.350 0.001 0.000 0.196 240 E C -0.588 175.881 176.600 -0.218 0.000 0.965 240 E CA -0.536 55.675 56.400 -0.315 0.000 1.270 240 E CB 0.371 29.719 29.700 -0.587 0.000 1.045 240 E HN 0.607 nan 8.360 nan 0.000 0.474 241 N N -0.475 118.186 118.700 -0.064 0.000 2.774 241 N HA 0.097 4.837 4.740 0.001 0.000 0.264 241 N C 0.266 175.815 175.510 0.066 0.000 1.415 241 N CA -0.726 52.365 53.050 0.069 0.000 0.815 241 N CB 0.732 39.341 38.487 0.203 0.000 1.514 241 N HN -0.026 nan 8.380 nan 0.000 0.523 242 H N -0.378 118.700 119.070 0.013 0.000 2.289 242 H HA -0.155 4.402 4.556 0.001 0.000 0.296 242 H C 1.609 176.938 175.328 0.002 0.000 1.091 242 H CA 3.131 59.180 56.048 0.001 0.000 1.274 242 H CB 0.334 30.098 29.762 0.002 0.000 1.364 242 H HN 0.712 nan 8.280 nan 0.000 0.490 243 Q N -1.236 118.628 119.800 0.107 0.000 2.137 243 Q HA -0.005 4.335 4.340 0.001 0.000 0.198 243 Q C 2.629 178.626 176.000 -0.004 0.000 0.960 243 Q CA 0.960 56.792 55.803 0.048 0.000 0.847 243 Q CB -0.398 28.392 28.738 0.086 0.000 0.915 243 Q HN 0.478 nan 8.270 nan 0.000 0.448 244 G N 1.649 110.453 108.800 0.007 0.000 2.503 244 G HA2 -0.259 3.701 3.960 0.001 0.000 0.221 244 G HA3 -0.259 3.701 3.960 0.001 0.000 0.221 244 G C 1.534 176.409 174.900 -0.043 0.000 1.131 244 G CA 1.286 46.379 45.100 -0.012 0.000 0.756 244 G HN 0.256 nan 8.290 nan 0.000 0.572 245 V N 0.131 120.000 119.914 -0.073 0.000 2.379 245 V HA -0.182 3.938 4.120 0.001 0.000 0.245 245 V C 2.706 178.744 176.094 -0.092 0.000 1.044 245 V CA 2.098 64.342 62.300 -0.093 0.000 1.036 245 V CB -0.460 31.285 31.823 -0.129 0.000 0.664 245 V HN 0.453 nan 8.190 nan 0.000 0.453 246 Q N 0.227 119.961 119.800 -0.111 0.000 2.167 246 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 246 Q C 1.221 177.193 176.000 -0.046 0.000 0.970 246 Q CA 1.318 57.069 55.803 -0.086 0.000 0.855 246 Q CB 0.026 28.712 28.738 -0.086 0.000 0.911 246 Q HN 0.600 nan 8.270 nan 0.000 0.438 247 N N 0.469 119.149 118.700 -0.034 0.000 2.276 247 N HA 0.003 4.744 4.740 0.001 0.000 0.212 247 N C 1.071 176.568 175.510 -0.021 0.000 1.127 247 N CA -0.004 53.035 53.050 -0.019 0.000 0.834 247 N CB 0.250 38.733 38.487 -0.006 0.000 1.014 247 N HN 0.226 nan 8.380 nan 0.000 0.491 248 I N 1.381 121.933 120.570 -0.030 0.000 2.185 248 I HA -0.324 3.847 4.170 0.001 0.000 0.246 248 I C 1.438 177.542 176.117 -0.022 0.000 1.088 248 I CA 1.705 62.987 61.300 -0.029 0.000 1.347 248 I CB -0.028 37.950 38.000 -0.037 0.000 1.041 248 I HN 0.079 nan 8.210 nan 0.000 0.415 249 D N 0.168 120.555 120.400 -0.022 0.000 2.137 249 D HA -0.213 4.428 4.640 0.001 0.000 0.189 249 D C 2.370 178.662 176.300 -0.015 0.000 0.998 249 D CA 2.381 56.370 54.000 -0.019 0.000 0.839 249 D CB -0.517 40.271 40.800 -0.020 0.000 0.962 249 D HN 0.558 nan 8.370 nan 0.000 0.446 250 S N 0.168 115.860 115.700 -0.012 0.000 2.428 250 S HA -0.046 4.424 4.470 0.001 0.000 0.230 250 S C 2.311 176.909 174.600 -0.004 0.000 1.014 250 S CA 0.309 58.504 58.200 -0.008 0.000 0.957 250 S CB -0.461 62.736 63.200 -0.006 0.000 0.784 250 S HN 0.250 nan 8.310 nan 0.000 0.499 251 I N 1.386 121.953 120.570 -0.005 0.000 2.202 251 I HA -0.102 4.069 4.170 0.001 0.000 0.242 251 I C 2.404 178.520 176.117 -0.001 0.000 1.091 251 I CA 1.174 62.473 61.300 -0.002 0.000 1.368 251 I CB -0.387 37.610 38.000 -0.004 0.000 1.058 251 I HN 0.260 nan 8.210 nan 0.000 0.410 252 I N 0.715 121.282 120.570 -0.006 0.000 2.163 252 I HA -0.324 3.847 4.170 0.001 0.000 0.243 252 I C 2.623 178.740 176.117 0.000 0.000 1.085 252 I CA 1.489 62.787 61.300 -0.003 0.000 1.347 252 I CB -0.344 37.652 38.000 -0.008 0.000 1.044 252 I HN 0.254 nan 8.210 nan 0.000 0.408 253 E N 1.175 121.374 120.200 -0.002 0.000 2.097 253 E HA -0.256 4.094 4.350 0.001 0.000 0.196 253 E C 2.016 178.618 176.600 0.003 0.000 1.000 253 E CA 1.654 58.053 56.400 -0.001 0.000 0.804 253 E CB -0.016 29.681 29.700 -0.005 0.000 0.740 253 E HN 0.371 nan 8.360 nan 0.000 0.454 254 E N 0.202 120.405 120.200 0.004 0.000 2.170 254 E HA 0.012 4.362 4.350 0.001 0.000 0.191 254 E C 0.928 177.535 176.600 0.012 0.000 0.981 254 E CA 0.723 57.128 56.400 0.008 0.000 0.830 254 E CB -0.209 29.496 29.700 0.008 0.000 0.775 254 E HN 0.299 nan 8.360 nan 0.000 0.470 255 S N 0.886 116.593 115.700 0.013 0.000 2.645 255 S HA 0.160 4.630 4.470 0.001 0.000 0.266 255 S C 0.591 175.204 174.600 0.022 0.000 1.258 255 S CA -0.608 57.603 58.200 0.019 0.000 0.990 255 S CB 1.244 64.456 63.200 0.019 0.000 0.967 255 S HN -0.116 nan 8.310 nan 0.000 0.556 256 D N 0.355 120.774 120.400 0.031 0.000 2.367 256 D HA 0.305 4.945 4.640 0.001 0.000 0.207 256 D C 0.798 177.122 176.300 0.039 0.000 1.034 256 D CA 0.801 54.822 54.000 0.035 0.000 0.861 256 D CB 0.493 41.316 40.800 0.039 0.000 0.943 256 D HN 0.785 nan 8.370 nan 0.000 0.515 257 G N 0.022 108.845 108.800 0.038 0.000 2.451 257 G HA2 0.405 4.366 3.960 0.001 0.000 0.292 257 G HA3 0.405 4.366 3.960 0.001 0.000 0.292 257 G C -1.808 173.099 174.900 0.011 0.000 1.427 257 G CA -0.641 44.477 45.100 0.029 0.000 0.792 257 G HN -0.099 nan 8.290 nan 0.000 0.498 258 I N 0.734 121.296 120.570 -0.014 0.000 2.569 258 I HA 0.563 4.733 4.170 0.001 0.000 0.296 258 I C -0.147 175.915 176.117 -0.092 0.000 1.028 258 I CA -0.823 60.451 61.300 -0.043 0.000 1.082 258 I CB 1.868 39.844 38.000 -0.039 0.000 1.264 258 I HN 0.558 nan 8.210 nan 0.000 0.429 259 M N 5.567 125.086 119.600 -0.134 0.000 2.243 259 M HA 0.409 4.890 4.480 0.001 0.000 0.324 259 M C -1.204 175.008 176.300 -0.147 0.000 1.031 259 M CA -0.765 54.421 55.300 -0.190 0.000 0.949 259 M CB 1.768 34.170 32.600 -0.329 0.000 1.615 259 M HN 0.265 nan 8.290 nan 0.000 0.430 260 V N 4.993 124.832 119.914 -0.124 0.000 2.276 260 V HA 0.229 4.349 4.120 0.001 0.000 0.249 260 V C 0.656 176.679 176.094 -0.119 0.000 1.160 260 V CA -0.494 61.743 62.300 -0.106 0.000 1.042 260 V CB -0.395 31.383 31.823 -0.075 0.000 1.224 260 V HN 0.856 nan 8.190 nan 0.000 0.496 261 A N 5.375 128.108 122.820 -0.145 0.000 2.666 261 A HA 0.310 4.630 4.320 0.001 0.000 0.301 261 A C 1.435 178.942 177.584 -0.128 0.000 1.470 261 A CA -0.273 51.675 52.037 -0.148 0.000 1.159 261 A CB -0.261 18.624 19.000 -0.192 0.000 1.116 261 A HN 0.829 nan 8.150 nan 0.000 0.548 262 R N 2.106 122.553 120.500 -0.088 0.000 2.148 262 R HA -0.064 4.276 4.340 0.001 0.000 0.223 262 R C 2.299 178.567 176.300 -0.055 0.000 1.088 262 R CA 1.033 57.093 56.100 -0.066 0.000 0.985 262 R CB -0.075 30.197 30.300 -0.046 0.000 0.880 262 R HN 0.731 nan 8.270 nan 0.000 0.451 263 G N 1.861 110.632 108.800 -0.048 0.000 2.586 263 G HA2 -0.302 3.658 3.960 0.001 0.000 0.218 263 G HA3 -0.302 3.658 3.960 0.001 0.000 0.218 263 G C 1.005 175.891 174.900 -0.023 0.000 1.216 263 G CA 1.262 46.348 45.100 -0.022 0.000 0.786 263 G HN 0.234 nan 8.290 nan 0.000 0.583 264 D N -0.054 120.309 120.400 -0.061 0.000 2.183 264 D HA 0.005 4.646 4.640 0.001 0.000 0.203 264 D C 2.485 178.748 176.300 -0.061 0.000 0.969 264 D CA 0.089 54.060 54.000 -0.048 0.000 0.842 264 D CB 0.029 40.725 40.800 -0.173 0.000 0.957 264 D HN 0.204 nan 8.370 nan 0.000 0.484 265 L N 0.923 122.087 121.223 -0.097 0.000 2.017 265 L HA -0.082 4.258 4.340 0.001 0.000 0.208 265 L C 2.252 179.098 176.870 -0.040 0.000 1.073 265 L CA 1.468 56.264 54.840 -0.073 0.000 0.745 265 L CB -0.588 41.420 42.059 -0.084 0.000 0.894 265 L HN 0.033 nan 8.230 nan 0.000 0.432 266 G N -1.477 107.302 108.800 -0.035 0.000 2.586 266 G HA2 -0.101 3.859 3.960 0.001 0.000 0.215 266 G HA3 -0.101 3.859 3.960 0.001 0.000 0.215 266 G C 1.285 176.173 174.900 -0.020 0.000 1.128 266 G CA 0.886 45.973 45.100 -0.021 0.000 0.774 266 G HN 0.372 nan 8.290 nan 0.000 0.543 267 V N -0.618 119.274 119.914 -0.036 0.000 2.806 267 V HA 0.075 4.196 4.120 0.001 0.000 0.239 267 V C 2.351 178.368 176.094 -0.128 0.000 1.113 267 V CA 0.589 62.833 62.300 -0.094 0.000 1.137 267 V CB -0.076 31.684 31.823 -0.105 0.000 0.865 267 V HN 0.148 nan 8.190 nan 0.000 0.482 268 E N 1.263 121.427 120.200 -0.060 0.000 2.150 268 E HA -0.008 4.342 4.350 0.001 0.000 0.193 268 E C 0.769 177.382 176.600 0.022 0.000 0.985 268 E CA 1.076 57.465 56.400 -0.020 0.000 0.814 268 E CB 0.076 29.804 29.700 0.047 0.000 0.752 268 E HN 0.770 nan 8.360 nan 0.000 0.466 269 I N -2.711 117.872 120.570 0.021 0.000 2.846 269 I HA 0.446 4.617 4.170 0.001 0.000 0.307 269 I C -2.709 173.418 176.117 0.016 0.000 1.053 269 I CA -3.111 58.219 61.300 0.049 0.000 1.050 269 I CB 2.079 40.105 38.000 0.042 0.000 1.239 269 I HN -0.372 nan 8.210 nan 0.000 0.439 270 P HA 0.078 nan 4.420 nan 0.000 0.262 270 P C 0.539 177.844 177.300 0.008 0.000 1.199 270 P CA 0.126 63.236 63.100 0.017 0.000 0.763 270 P CB 1.094 32.809 31.700 0.024 0.000 0.790 271 A N 5.420 128.243 122.820 0.005 0.000 1.958 271 A HA -0.262 4.058 4.320 0.001 0.000 0.221 271 A C 1.942 179.525 177.584 -0.002 0.000 1.178 271 A CA 1.833 53.870 52.037 0.000 0.000 0.642 271 A CB -0.824 18.178 19.000 0.003 0.000 0.816 271 A HN 0.636 nan 8.150 nan 0.000 0.453 272 E N 0.650 120.850 120.200 0.000 0.000 2.153 272 E HA -0.216 4.135 4.350 0.001 0.000 0.194 272 E C 1.499 178.096 176.600 -0.005 0.000 0.988 272 E CA 1.540 57.939 56.400 -0.002 0.000 0.811 272 E CB -0.470 29.230 29.700 -0.000 0.000 0.746 272 E HN 0.707 nan 8.360 nan 0.000 0.466 273 K N 0.850 121.247 120.400 -0.004 0.000 2.366 273 K HA 0.055 4.376 4.320 0.001 0.000 0.198 273 K C 2.202 178.791 176.600 -0.017 0.000 1.044 273 K CA 0.628 56.909 56.287 -0.010 0.000 0.973 273 K CB 0.079 32.575 32.500 -0.006 0.000 0.767 273 K HN -0.054 nan 8.250 nan 0.000 0.475 274 V N 1.150 121.055 119.914 -0.016 0.000 2.324 274 V HA -0.265 3.856 4.120 0.001 0.000 0.250 274 V C 2.212 178.293 176.094 -0.021 0.000 1.060 274 V CA 1.583 63.870 62.300 -0.023 0.000 1.042 274 V CB -0.425 31.386 31.823 -0.021 0.000 0.650 274 V HN 0.096 nan 8.190 nan 0.000 0.450 275 V N -0.167 119.739 119.914 -0.014 0.000 2.332 275 V HA -0.238 3.882 4.120 0.001 0.000 0.248 275 V C 2.373 178.459 176.094 -0.013 0.000 1.055 275 V CA 2.121 64.414 62.300 -0.011 0.000 1.038 275 V CB -0.401 31.418 31.823 -0.007 0.000 0.651 275 V HN 0.453 nan 8.190 nan 0.000 0.450 276 V N 0.221 120.124 119.914 -0.017 0.000 2.307 276 V HA -0.202 3.918 4.120 0.001 0.000 0.245 276 V C 2.700 178.779 176.094 -0.026 0.000 1.045 276 V CA 1.800 64.088 62.300 -0.021 0.000 1.024 276 V CB -1.335 30.474 31.823 -0.022 0.000 0.651 276 V HN 0.535 nan 8.190 nan 0.000 0.449 277 A N -0.472 122.329 122.820 -0.032 0.000 1.892 277 A HA -0.361 3.960 4.320 0.001 0.000 0.218 277 A C 2.274 179.837 177.584 -0.034 0.000 1.188 277 A CA 2.476 54.489 52.037 -0.041 0.000 0.631 277 A CB -0.705 18.265 19.000 -0.050 0.000 0.822 277 A HN 0.605 nan 8.150 nan 0.000 0.447 278 Q N -0.268 119.515 119.800 -0.028 0.000 1.998 278 Q HA -0.294 4.046 4.340 0.001 0.000 0.209 278 Q C 2.090 178.084 176.000 -0.011 0.000 1.002 278 Q CA 2.469 58.260 55.803 -0.020 0.000 0.858 278 Q CB -0.209 28.522 28.738 -0.011 0.000 0.932 278 Q HN 0.702 nan 8.270 nan 0.000 0.416 279 K N -0.035 120.361 120.400 -0.006 0.000 2.034 279 K HA -0.207 4.114 4.320 0.001 0.000 0.214 279 K C 2.128 178.721 176.600 -0.012 0.000 1.051 279 K CA 1.977 58.262 56.287 -0.002 0.000 0.931 279 K CB -0.361 32.134 32.500 -0.008 0.000 0.715 279 K HN 0.312 nan 8.250 nan 0.000 0.446 280 I N 1.226 121.783 120.570 -0.022 0.000 2.127 280 I HA -0.323 3.847 4.170 0.001 0.000 0.241 280 I C 2.298 178.399 176.117 -0.026 0.000 1.075 280 I CA 1.349 62.632 61.300 -0.028 0.000 1.334 280 I CB -0.467 37.512 38.000 -0.036 0.000 1.040 280 I HN 0.117 nan 8.210 nan 0.000 0.405 281 L N 0.490 121.696 121.223 -0.028 0.000 1.955 281 L HA -0.250 4.091 4.340 0.001 0.000 0.213 281 L C 2.591 179.452 176.870 -0.015 0.000 1.072 281 L CA 1.669 56.493 54.840 -0.027 0.000 0.755 281 L CB -0.857 41.180 42.059 -0.037 0.000 0.888 281 L HN 0.184 nan 8.230 nan 0.000 0.432 282 I N -0.129 120.438 120.570 -0.006 0.000 2.074 282 I HA -0.402 3.768 4.170 0.001 0.000 0.238 282 I C 2.786 178.919 176.117 0.027 0.000 1.037 282 I CA 1.841 63.151 61.300 0.016 0.000 1.301 282 I CB -0.492 37.528 38.000 0.034 0.000 1.016 282 I HN 0.249 nan 8.210 nan 0.000 0.400 283 S N 0.089 115.798 115.700 0.015 0.000 2.370 283 S HA -0.211 4.260 4.470 0.001 0.000 0.226 283 S C 1.927 176.518 174.600 -0.015 0.000 1.033 283 S CA 1.376 59.574 58.200 -0.004 0.000 1.011 283 S CB -0.224 62.954 63.200 -0.036 0.000 0.852 283 S HN 0.346 nan 8.310 nan 0.000 0.457 284 K N 0.060 120.449 120.400 -0.018 0.000 2.147 284 K HA -0.056 4.265 4.320 0.001 0.000 0.205 284 K C 2.297 178.889 176.600 -0.012 0.000 1.049 284 K CA 1.159 57.434 56.287 -0.021 0.000 0.936 284 K CB -0.301 32.185 32.500 -0.023 0.000 0.722 284 K HN 0.388 nan 8.250 nan 0.000 0.446 285 C N 0.847 120.145 119.300 -0.003 0.000 2.453 285 C HA -0.048 4.412 4.460 0.001 0.000 0.277 285 C C 2.178 177.176 174.990 0.013 0.000 1.262 285 C CA 0.659 59.679 59.018 0.004 0.000 1.718 285 C CB -1.198 26.546 27.740 0.007 0.000 2.031 285 C HN 0.559 nan 8.230 nan 0.000 0.480 286 N N 0.810 119.528 118.700 0.030 0.000 2.137 286 N HA -0.154 4.586 4.740 0.001 0.000 0.190 286 N C 1.474 176.979 175.510 -0.007 0.000 1.017 286 N CA 1.445 54.526 53.050 0.052 0.000 0.859 286 N CB -0.150 38.413 38.487 0.127 0.000 1.002 286 N HN 0.340 nan 8.380 nan 0.000 0.428 287 V N 0.873 120.770 119.914 -0.029 0.000 2.453 287 V HA -0.130 3.990 4.120 0.001 0.000 0.247 287 V C 2.260 178.330 176.094 -0.041 0.000 1.048 287 V CA 1.801 64.068 62.300 -0.054 0.000 1.049 287 V CB -0.716 31.079 31.823 -0.047 0.000 0.672 287 V HN 0.360 nan 8.190 nan 0.000 0.457 288 A N -0.582 122.227 122.820 -0.019 0.000 1.970 288 A HA 0.320 4.640 4.320 0.001 0.000 0.216 288 A C 2.086 179.674 177.584 0.006 0.000 1.170 288 A CA 1.473 53.508 52.037 -0.004 0.000 0.645 288 A CB -0.441 18.559 19.000 0.000 0.000 0.816 288 A HN 1.260 nan 8.150 nan 0.000 0.447 289 G N -1.278 107.525 108.800 0.004 0.000 2.144 289 G HA2 -0.192 3.768 3.960 0.001 0.000 0.218 289 G HA3 -0.192 3.768 3.960 0.001 0.000 0.218 289 G C 0.005 174.925 174.900 0.032 0.000 0.988 289 G CA 0.257 45.370 45.100 0.021 0.000 0.659 289 G HN 0.528 nan 8.290 nan 0.000 0.522 290 K N 1.866 122.281 120.400 0.024 0.000 2.234 290 K HA 0.447 4.768 4.320 0.001 0.000 0.277 290 K C -2.195 174.419 176.600 0.024 0.000 1.038 290 K CA -1.904 54.398 56.287 0.026 0.000 0.888 290 K CB 1.856 34.368 32.500 0.020 0.000 1.091 290 K HN 0.072 nan 8.250 nan 0.000 0.467 291 P HA -0.075 nan 4.420 nan 0.000 0.267 291 P C -0.674 176.631 177.300 0.009 0.000 1.200 291 P CA -0.198 62.916 63.100 0.024 0.000 0.772 291 P CB 0.825 32.547 31.700 0.035 0.000 0.855 292 V N 4.348 124.261 119.914 -0.002 0.000 2.604 292 V HA 0.502 4.622 4.120 0.001 0.000 0.305 292 V C -0.511 175.558 176.094 -0.042 0.000 1.043 292 V CA -1.042 61.244 62.300 -0.022 0.000 0.888 292 V CB 1.382 33.198 31.823 -0.011 0.000 0.995 292 V HN 0.288 nan 8.190 nan 0.000 0.429 293 I N 6.537 127.058 120.570 -0.082 0.000 2.378 293 I HA 0.445 4.615 4.170 0.001 0.000 0.291 293 I C -0.119 175.937 176.117 -0.103 0.000 0.992 293 I CA -0.355 60.882 61.300 -0.106 0.000 1.154 293 I CB 1.531 39.415 38.000 -0.194 0.000 1.315 293 I HN 0.618 nan 8.210 nan 0.000 0.448 294 C N 6.243 125.500 119.300 -0.071 0.000 2.350 294 C HA 0.918 5.379 4.460 0.001 0.000 0.348 294 C C 0.339 175.291 174.990 -0.063 0.000 1.260 294 C CA 0.093 59.075 59.018 -0.060 0.000 1.966 294 C CB -0.177 27.543 27.740 -0.032 0.000 2.380 294 C HN 0.946 nan 8.230 nan 0.000 0.535 295 A N 3.885 126.666 122.820 -0.065 0.000 2.609 295 A HA 0.879 5.200 4.320 0.001 0.000 0.291 295 A C -0.270 177.288 177.584 -0.044 0.000 1.096 295 A CA -0.036 51.965 52.037 -0.060 0.000 0.684 295 A CB 0.879 19.824 19.000 -0.092 0.000 1.282 295 A HN 1.555 nan 8.150 nan 0.000 0.412 296 T N 1.087 115.625 114.554 -0.028 0.000 0.575 296 T HA -0.074 4.277 4.350 0.001 0.000 0.770 296 T C 0.129 174.823 174.700 -0.010 0.000 0.992 296 T CA 0.803 62.892 62.100 -0.017 0.000 4.059 296 T CB -1.230 67.625 68.868 -0.023 0.000 2.293 296 T HN 1.639 nan 8.240 nan 0.000 0.396 297 Q N 0.213 120.011 119.800 -0.003 0.000 2.468 297 Q HA -0.272 4.068 4.340 0.001 0.000 0.256 297 Q C 1.508 177.508 176.000 0.001 0.000 0.984 297 Q CA 1.497 57.300 55.803 0.001 0.000 1.110 297 Q CB -0.921 27.820 28.738 0.005 0.000 1.527 297 Q HN 0.821 nan 8.270 nan 0.000 0.535 298 M N -0.701 118.898 119.600 -0.001 0.000 2.229 298 M HA -0.086 4.395 4.480 0.001 0.000 0.264 298 M C 1.125 177.427 176.300 0.003 0.000 1.063 298 M CA 1.371 56.673 55.300 0.002 0.000 1.114 298 M CB 0.276 32.878 32.600 0.002 0.000 1.387 298 M HN 0.252 nan 8.290 nan 0.000 0.420 299 L N -0.994 120.227 121.223 -0.003 0.000 3.291 299 L HA 0.149 4.489 4.340 0.001 0.000 0.307 299 L C 1.181 178.037 176.870 -0.023 0.000 1.303 299 L CA -0.327 54.505 54.840 -0.013 0.000 0.949 299 L CB 0.337 42.389 42.059 -0.010 0.000 1.375 299 L HN 0.047 nan 8.230 nan 0.000 0.596 300 E N 1.448 121.641 120.200 -0.012 0.000 2.086 300 E HA -0.299 4.052 4.350 0.001 0.000 0.205 300 E C 2.130 178.713 176.600 -0.028 0.000 1.027 300 E CA 2.344 58.734 56.400 -0.016 0.000 0.830 300 E CB 0.114 29.826 29.700 0.019 0.000 0.751 300 E HN 0.493 nan 8.360 nan 0.000 0.456 301 S N -0.716 114.995 115.700 0.019 0.000 2.537 301 S HA -0.120 4.351 4.470 0.001 0.000 0.240 301 S C 1.651 176.265 174.600 0.022 0.000 0.981 301 S CA 0.957 59.200 58.200 0.072 0.000 0.948 301 S CB -0.231 63.011 63.200 0.070 0.000 0.759 301 S HN 0.300 nan 8.310 nan 0.000 0.531 302 M N 1.437 121.012 119.600 -0.042 0.000 2.568 302 M HA 0.101 4.581 4.480 0.001 0.000 0.226 302 M C 0.888 177.174 176.300 -0.024 0.000 1.148 302 M CA 0.296 55.577 55.300 -0.031 0.000 1.007 302 M CB -0.323 32.238 32.600 -0.065 0.000 1.651 302 M HN 0.353 nan 8.290 nan 0.000 0.488 303 T N -0.948 113.483 114.554 -0.204 0.000 3.067 303 T HA -0.005 4.345 4.350 0.001 0.000 0.261 303 T C 0.868 175.311 174.700 -0.429 0.000 1.110 303 T CA 1.031 62.890 62.100 -0.401 0.000 1.113 303 T CB 0.062 68.517 68.868 -0.688 0.000 0.917 303 T HN 0.455 nan 8.240 nan 0.000 0.499 304 Y N 0.324 120.689 120.300 0.109 0.000 2.769 304 Y HA 0.359 4.910 4.550 0.001 0.000 0.266 304 Y C 0.898 176.929 175.900 0.219 0.000 1.091 304 Y CA -0.977 57.192 58.100 0.116 0.000 1.272 304 Y CB 0.206 38.701 38.460 0.058 0.000 1.469 304 Y HN 0.021 nan 8.280 nan 0.000 0.475 305 N N 2.278 121.147 118.700 0.282 0.000 2.482 305 N HA 0.187 4.928 4.740 0.001 0.000 0.279 305 N C -2.373 173.030 175.510 -0.179 0.000 1.182 305 N CA -1.637 51.475 53.050 0.103 0.000 0.969 305 N CB 0.776 39.277 38.487 0.024 0.000 1.201 305 N HN -0.095 nan 8.380 nan 0.000 0.523 306 P HA 0.135 nan 4.420 nan 0.000 0.255 306 P C -0.654 176.329 177.300 -0.528 0.000 1.248 306 P CA 0.482 63.022 63.100 -0.933 0.000 0.807 306 P CB 0.545 31.648 31.700 -0.995 0.000 1.150 307 R N 0.678 120.941 120.500 -0.394 0.000 2.538 307 R HA 0.416 4.757 4.340 0.001 0.000 0.292 307 R C -2.697 173.414 176.300 -0.315 0.000 1.008 307 R CA -2.013 53.823 56.100 -0.440 0.000 0.896 307 R CB 2.150 32.290 30.300 -0.267 0.000 1.187 307 R HN -0.062 nan 8.270 nan 0.000 0.440 308 P HA 0.051 nan 4.420 nan 0.000 0.274 308 P C -0.332 176.907 177.300 -0.103 0.000 1.246 308 P CA -0.337 62.650 63.100 -0.188 0.000 0.795 308 P CB 0.766 32.360 31.700 -0.177 0.000 1.006 309 T N -0.957 113.567 114.554 -0.050 0.000 2.788 309 T HA 0.192 4.542 4.350 0.001 0.000 0.287 309 T C 1.432 176.127 174.700 -0.008 0.000 1.007 309 T CA -0.672 61.415 62.100 -0.022 0.000 1.005 309 T CB 0.501 69.365 68.868 -0.007 0.000 1.012 309 T HN 0.220 nan 8.240 nan 0.000 0.530 310 R N 0.804 121.305 120.500 0.001 0.000 2.189 310 R HA 0.049 4.390 4.340 0.001 0.000 0.223 310 R C 2.477 178.786 176.300 0.015 0.000 1.092 310 R CA 1.136 57.243 56.100 0.012 0.000 0.989 310 R CB -1.546 28.760 30.300 0.010 0.000 0.876 310 R HN 0.825 nan 8.270 nan 0.000 0.457 311 A N 1.549 124.375 122.820 0.011 0.000 1.854 311 A HA -0.142 4.179 4.320 0.001 0.000 0.214 311 A C 2.044 179.639 177.584 0.017 0.000 1.192 311 A CA 1.100 53.145 52.037 0.013 0.000 0.611 311 A CB -0.298 18.707 19.000 0.009 0.000 0.832 311 A HN 0.285 nan 8.150 nan 0.000 0.442 312 E N -0.309 119.898 120.200 0.012 0.000 2.077 312 E HA -0.126 4.225 4.350 0.001 0.000 0.193 312 E C 2.022 178.637 176.600 0.025 0.000 0.989 312 E CA 1.296 57.703 56.400 0.012 0.000 0.800 312 E CB -0.290 29.408 29.700 -0.003 0.000 0.746 312 E HN 0.373 nan 8.360 nan 0.000 0.452 313 V N 0.949 120.882 119.914 0.031 0.000 2.233 313 V HA -0.331 3.789 4.120 0.001 0.000 0.247 313 V C 2.451 178.583 176.094 0.062 0.000 1.050 313 V CA 2.042 64.376 62.300 0.056 0.000 1.010 313 V CB -0.867 30.996 31.823 0.067 0.000 0.637 313 V HN 0.332 nan 8.190 nan 0.000 0.444 314 S N -0.133 115.600 115.700 0.055 0.000 2.378 314 S HA -0.380 4.090 4.470 0.001 0.000 0.229 314 S C 1.913 176.558 174.600 0.075 0.000 1.052 314 S CA 2.544 60.783 58.200 0.065 0.000 1.084 314 S CB -0.673 62.552 63.200 0.041 0.000 0.950 314 S HN 0.727 nan 8.310 nan 0.000 0.440 315 D N 0.197 120.628 120.400 0.052 0.000 2.103 315 D HA -0.106 4.534 4.640 0.001 0.000 0.190 315 D C 2.037 178.370 176.300 0.054 0.000 0.997 315 D CA 1.845 55.873 54.000 0.047 0.000 0.833 315 D CB -0.692 40.125 40.800 0.028 0.000 0.961 315 D HN 0.323 nan 8.370 nan 0.000 0.447 316 V N 1.061 121.002 119.914 0.045 0.000 2.252 316 V HA -0.296 3.825 4.120 0.001 0.000 0.249 316 V C 2.622 178.735 176.094 0.032 0.000 1.056 316 V CA 2.283 64.602 62.300 0.031 0.000 1.022 316 V CB -1.198 30.643 31.823 0.031 0.000 0.641 316 V HN 0.360 nan 8.190 nan 0.000 0.445 317 A N 0.195 123.055 122.820 0.066 0.000 1.845 317 A HA -0.260 4.060 4.320 0.001 0.000 0.215 317 A C 2.111 179.831 177.584 0.227 0.000 1.195 317 A CA 2.112 54.201 52.037 0.087 0.000 0.616 317 A CB -0.873 18.247 19.000 0.201 0.000 0.832 317 A HN 0.573 nan 8.150 nan 0.000 0.443 318 N N 0.273 119.167 118.700 0.323 0.000 2.192 318 N HA -0.168 4.573 4.740 0.001 0.000 0.188 318 N C 1.856 177.509 175.510 0.238 0.000 1.013 318 N CA 1.460 54.725 53.050 0.358 0.000 0.863 318 N CB -0.457 38.130 38.487 0.168 0.000 0.990 318 N HN 0.502 nan 8.380 nan 0.000 0.430 319 A N 0.602 123.495 122.820 0.123 0.000 1.877 319 A HA -0.089 4.231 4.320 0.001 0.000 0.216 319 A C 2.521 180.129 177.584 0.041 0.000 1.186 319 A CA 1.310 53.386 52.037 0.066 0.000 0.620 319 A CB -0.743 18.273 19.000 0.026 0.000 0.822 319 A HN 0.115 nan 8.150 nan 0.000 0.443 320 V N -1.145 118.750 119.914 -0.031 0.000 2.407 320 V HA -0.238 3.882 4.120 0.001 0.000 0.248 320 V C 2.301 178.312 176.094 -0.139 0.000 1.055 320 V CA 1.953 64.164 62.300 -0.148 0.000 1.049 320 V CB -1.027 30.627 31.823 -0.282 0.000 0.662 320 V HN 0.543 nan 8.190 nan 0.000 0.455 321 F N 0.998 120.965 119.950 0.028 0.000 2.134 321 F HA -0.129 4.399 4.527 0.001 0.000 0.299 321 F C 2.178 178.066 175.800 0.147 0.000 1.097 321 F CA 1.791 59.838 58.000 0.078 0.000 1.264 321 F CB -1.002 38.037 39.000 0.065 0.000 1.001 321 F HN 0.227 nan 8.300 nan 0.000 0.479 322 N N -0.838 118.032 118.700 0.283 0.000 2.364 322 N HA -0.009 4.731 4.740 0.001 0.000 0.183 322 N C 1.431 177.098 175.510 0.262 0.000 1.022 322 N CA 0.811 53.987 53.050 0.211 0.000 0.883 322 N CB -0.195 38.367 38.487 0.125 0.000 0.965 322 N HN 0.405 nan 8.380 nan 0.000 0.438 323 G N -0.427 108.516 108.800 0.238 0.000 2.175 323 G HA2 -0.184 3.777 3.960 0.001 0.000 0.182 323 G HA3 -0.184 3.777 3.960 0.001 0.000 0.182 323 G C 0.114 175.049 174.900 0.059 0.000 1.003 323 G CA -0.165 45.075 45.100 0.234 0.000 0.666 323 G HN 0.489 nan 8.290 nan 0.000 0.506 324 A N 0.183 123.019 122.820 0.025 0.000 2.567 324 A HA 0.468 4.788 4.320 0.001 0.000 0.240 324 A C 1.134 178.693 177.584 -0.042 0.000 1.053 324 A CA 1.402 53.434 52.037 -0.008 0.000 0.755 324 A CB 0.163 19.154 19.000 -0.015 0.000 0.978 324 A HN 0.282 nan 8.150 nan 0.000 0.507 325 D N 0.394 120.777 120.400 -0.030 0.000 2.137 325 D HA 0.055 4.695 4.640 0.001 0.000 0.202 325 D C -0.013 176.269 176.300 -0.030 0.000 0.970 325 D CA 1.271 55.251 54.000 -0.032 0.000 0.837 325 D CB 0.078 40.872 40.800 -0.009 0.000 0.981 325 D HN 0.509 nan 8.370 nan 0.000 0.475 326 C N 0.384 119.669 119.300 -0.026 0.000 2.498 326 C HA 0.632 5.093 4.460 0.001 0.000 0.316 326 C C -0.435 174.537 174.990 -0.030 0.000 1.209 326 C CA -1.099 57.907 59.018 -0.020 0.000 1.518 326 C CB 1.279 29.016 27.740 -0.006 0.000 2.147 326 C HN 0.102 nan 8.230 nan 0.000 0.483 327 V N 2.343 122.244 119.914 -0.022 0.000 2.513 327 V HA 0.711 4.832 4.120 0.001 0.000 0.299 327 V C -0.420 175.669 176.094 -0.009 0.000 1.035 327 V CA -0.574 61.714 62.300 -0.020 0.000 0.889 327 V CB 1.577 33.390 31.823 -0.016 0.000 0.988 327 V HN 0.954 nan 8.190 nan 0.000 0.440 328 M N 5.289 124.880 119.600 -0.015 0.000 2.321 328 M HA 0.619 5.100 4.480 0.001 0.000 0.315 328 M C -1.964 174.340 176.300 0.007 0.000 1.052 328 M CA -0.706 54.594 55.300 -0.001 0.000 0.936 328 M CB 2.027 34.613 32.600 -0.024 0.000 1.639 328 M HN 0.742 nan 8.290 nan 0.000 0.433 329 L N 3.659 124.897 121.223 0.025 0.000 2.275 329 L HA 0.406 4.747 4.340 0.001 0.000 0.288 329 L C 0.377 177.265 176.870 0.030 0.000 1.046 329 L CA -0.284 54.570 54.840 0.023 0.000 0.805 329 L CB 1.694 43.770 42.059 0.028 0.000 1.193 329 L HN 0.843 nan 8.230 nan 0.000 0.426 330 S N 1.674 117.385 115.700 0.018 0.000 2.790 330 S HA 0.115 4.586 4.470 0.001 0.000 0.162 330 S C 1.680 176.285 174.600 0.008 0.000 0.792 330 S CA 0.358 58.572 58.200 0.024 0.000 1.089 330 S CB -0.349 62.863 63.200 0.021 0.000 0.666 330 S HN 0.854 nan 8.310 nan 0.000 0.521 331 G N 1.046 109.839 108.800 -0.011 0.000 2.470 331 G HA2 -0.150 3.811 3.960 0.001 0.000 0.220 331 G HA3 -0.150 3.811 3.960 0.001 0.000 0.220 331 G C 1.003 175.868 174.900 -0.059 0.000 1.121 331 G CA 0.820 45.897 45.100 -0.040 0.000 0.766 331 G HN 0.494 nan 8.290 nan 0.000 0.553 332 E N 0.101 120.273 120.200 -0.047 0.000 2.160 332 E HA -0.102 4.248 4.350 0.001 0.000 0.195 332 E C 2.725 179.309 176.600 -0.027 0.000 0.991 332 E CA 1.804 58.174 56.400 -0.050 0.000 0.810 332 E CB -0.133 29.552 29.700 -0.025 0.000 0.742 332 E HN 0.621 nan 8.360 nan 0.000 0.466 333 T N -3.418 111.131 114.554 -0.008 0.000 2.999 333 T HA 0.366 4.716 4.350 0.001 0.000 0.247 333 T C 2.023 176.724 174.700 0.001 0.000 1.012 333 T CA 0.234 62.338 62.100 0.006 0.000 1.048 333 T CB -0.061 68.823 68.868 0.027 0.000 1.020 333 T HN 0.108 nan 8.240 nan 0.000 0.478 334 A N 3.348 126.168 122.820 -0.001 0.000 1.908 334 A HA -0.036 4.284 4.320 0.001 0.000 0.218 334 A C 2.157 179.728 177.584 -0.021 0.000 1.181 334 A CA 1.864 53.901 52.037 -0.000 0.000 0.627 334 A CB -0.466 18.528 19.000 -0.010 0.000 0.818 334 A HN 0.776 nan 8.150 nan 0.000 0.445 335 K N -1.505 118.867 120.400 -0.047 0.000 2.520 335 K HA 0.326 4.646 4.320 0.001 0.000 0.206 335 K C 0.645 177.195 176.600 -0.083 0.000 1.122 335 K CA 0.208 56.460 56.287 -0.058 0.000 1.045 335 K CB -0.005 32.457 32.500 -0.063 0.000 0.932 335 K HN 0.246 nan 8.250 nan 0.000 0.571 336 G N 1.497 110.243 108.800 -0.089 0.000 2.594 336 G HA2 0.045 4.006 3.960 0.001 0.000 0.243 336 G HA3 0.045 4.006 3.960 0.001 0.000 0.243 336 G C 0.048 174.872 174.900 -0.126 0.000 1.229 336 G CA -0.514 44.517 45.100 -0.115 0.000 0.843 336 G HN 0.151 nan 8.290 nan 0.000 0.578 337 K N -0.389 119.898 120.400 -0.189 0.000 2.243 337 K HA 0.024 4.345 4.320 0.001 0.000 0.201 337 K C -0.334 175.932 176.600 -0.556 0.000 1.051 337 K CA 0.820 56.872 56.287 -0.392 0.000 0.970 337 K CB 0.164 32.336 32.500 -0.547 0.000 0.755 337 K HN 0.553 nan 8.250 nan 0.000 0.465 338 Y N 0.592 120.879 120.300 -0.022 0.000 2.837 338 Y HA 0.195 4.746 4.550 0.001 0.000 0.356 338 Y C -1.983 173.914 175.900 -0.005 0.000 1.035 338 Y CA -2.375 55.722 58.100 -0.006 0.000 1.165 338 Y CB 1.030 39.485 38.460 -0.007 0.000 1.147 338 Y HN 0.028 nan 8.280 nan 0.000 0.628 339 P HA 0.000 nan 4.420 nan 0.000 0.230 339 P C 0.705 178.052 177.300 0.077 0.000 1.168 339 P CA 1.059 64.195 63.100 0.060 0.000 0.793 339 P CB 0.781 32.496 31.700 0.025 0.000 0.851 340 N N 0.348 119.104 118.700 0.094 0.000 2.251 340 N HA -0.056 4.684 4.740 0.001 0.000 0.181 340 N C 1.641 177.220 175.510 0.115 0.000 1.019 340 N CA 0.963 54.067 53.050 0.090 0.000 0.862 340 N CB -0.329 38.206 38.487 0.079 0.000 0.992 340 N HN 0.109 nan 8.380 nan 0.000 0.429 341 E N 0.719 121.013 120.200 0.156 0.000 2.110 341 E HA -0.070 4.281 4.350 0.001 0.000 0.193 341 E C 1.879 178.590 176.600 0.185 0.000 0.988 341 E CA 0.309 56.815 56.400 0.177 0.000 0.804 341 E CB -0.227 29.563 29.700 0.151 0.000 0.745 341 E HN 0.013 nan 8.360 nan 0.000 0.458 342 V N -0.180 119.815 119.914 0.134 0.000 2.515 342 V HA -0.178 3.942 4.120 0.001 0.000 0.250 342 V C 1.831 177.991 176.094 0.110 0.000 1.058 342 V CA 1.216 63.575 62.300 0.098 0.000 1.064 342 V CB 0.060 31.919 31.823 0.060 0.000 0.675 342 V HN 0.136 nan 8.190 nan 0.000 0.461 343 V N -0.377 119.596 119.914 0.098 0.000 2.407 343 V HA -0.226 3.895 4.120 0.001 0.000 0.245 343 V C 2.403 178.545 176.094 0.079 0.000 1.041 343 V CA 2.071 64.417 62.300 0.077 0.000 1.040 343 V CB -0.644 31.216 31.823 0.061 0.000 0.671 343 V HN 0.559 nan 8.190 nan 0.000 0.455 344 Q N -0.961 118.892 119.800 0.089 0.000 2.061 344 Q HA -0.245 4.095 4.340 0.001 0.000 0.204 344 Q C 2.218 178.237 176.000 0.030 0.000 0.984 344 Q CA 2.326 58.158 55.803 0.049 0.000 0.846 344 Q CB -0.327 28.436 28.738 0.041 0.000 0.902 344 Q HN 0.679 nan 8.270 nan 0.000 0.421 345 Y N 0.275 120.575 120.300 0.001 0.000 2.207 345 Y HA -0.255 4.295 4.550 0.001 0.000 0.287 345 Y C 2.374 178.270 175.900 -0.007 0.000 1.156 345 Y CA 1.620 59.716 58.100 -0.006 0.000 1.182 345 Y CB -0.051 38.403 38.460 -0.011 0.000 0.979 345 Y HN 0.178 nan 8.280 nan 0.000 0.521 346 M N -0.786 118.900 119.600 0.144 0.000 2.156 346 M HA -0.132 4.349 4.480 0.001 0.000 0.264 346 M C 2.341 178.655 176.300 0.024 0.000 1.067 346 M CA 1.794 57.138 55.300 0.073 0.000 1.131 346 M CB -0.145 32.489 32.600 0.056 0.000 1.368 346 M HN 0.197 nan 8.290 nan 0.000 0.416 347 A N 0.524 123.353 122.820 0.015 0.000 1.908 347 A HA -0.218 4.103 4.320 0.001 0.000 0.218 347 A C 2.214 179.774 177.584 -0.039 0.000 1.181 347 A CA 1.960 53.989 52.037 -0.013 0.000 0.627 347 A CB -0.777 18.220 19.000 -0.005 0.000 0.818 347 A HN 0.604 nan 8.150 nan 0.000 0.445 348 R N -0.678 119.791 120.500 -0.052 0.000 2.073 348 R HA 0.016 4.356 4.340 0.001 0.000 0.229 348 R C 1.977 178.241 176.300 -0.060 0.000 1.120 348 R CA 1.418 57.468 56.100 -0.084 0.000 0.967 348 R CB -0.327 29.872 30.300 -0.169 0.000 0.862 348 R HN 0.587 nan 8.270 nan 0.000 0.436 349 I N -0.132 120.423 120.570 -0.025 0.000 2.361 349 I HA -0.343 3.828 4.170 0.001 0.000 0.251 349 I C 2.340 178.428 176.117 -0.050 0.000 1.133 349 I CA 0.761 62.058 61.300 -0.006 0.000 1.413 349 I CB -0.204 37.822 38.000 0.043 0.000 1.073 349 I HN 0.318 nan 8.210 nan 0.000 0.424 350 C N 0.442 119.703 119.300 -0.065 0.000 2.453 350 C HA -0.139 4.321 4.460 0.001 0.000 0.277 350 C C 2.755 177.658 174.990 -0.145 0.000 1.262 350 C CA 0.575 59.526 59.018 -0.112 0.000 1.718 350 C CB -0.850 26.834 27.740 -0.093 0.000 2.031 350 C HN 0.449 nan 8.230 nan 0.000 0.480 351 L N 0.573 121.726 121.223 -0.117 0.000 1.990 351 L HA -0.209 4.132 4.340 0.001 0.000 0.213 351 L C 2.734 179.536 176.870 -0.113 0.000 1.072 351 L CA 1.956 56.721 54.840 -0.126 0.000 0.755 351 L CB -0.584 41.420 42.059 -0.091 0.000 0.889 351 L HN 0.323 nan 8.230 nan 0.000 0.432 352 E N -0.019 120.134 120.200 -0.079 0.000 2.058 352 E HA -0.230 4.120 4.350 0.001 0.000 0.194 352 E C 2.019 178.587 176.600 -0.053 0.000 0.997 352 E CA 1.671 58.045 56.400 -0.042 0.000 0.801 352 E CB -0.182 29.511 29.700 -0.012 0.000 0.746 352 E HN 0.439 nan 8.360 nan 0.000 0.450 353 A N 0.557 123.294 122.820 -0.138 0.000 1.902 353 A HA -0.238 4.082 4.320 0.001 0.000 0.217 353 A C 2.249 179.572 177.584 -0.435 0.000 1.181 353 A CA 1.828 53.643 52.037 -0.370 0.000 0.623 353 A CB -0.713 17.930 19.000 -0.595 0.000 0.818 353 A HN 0.410 nan 8.150 nan 0.000 0.443 354 Q N -0.206 119.403 119.800 -0.318 0.000 2.119 354 Q HA -0.123 4.217 4.340 0.001 0.000 0.201 354 Q C 2.106 178.023 176.000 -0.137 0.000 0.972 354 Q CA 1.744 57.390 55.803 -0.262 0.000 0.847 354 Q CB -0.105 28.468 28.738 -0.274 0.000 0.903 354 Q HN 0.603 nan 8.270 nan 0.000 0.433 355 S N 0.286 115.933 115.700 -0.089 0.000 2.387 355 S HA 0.012 4.482 4.470 0.001 0.000 0.226 355 S C 1.548 176.191 174.600 0.070 0.000 1.026 355 S CA 0.845 59.039 58.200 -0.010 0.000 0.972 355 S CB 0.008 63.204 63.200 -0.007 0.000 0.814 355 S HN 0.486 nan 8.310 nan 0.000 0.477 356 A N 0.590 123.471 122.820 0.101 0.000 2.359 356 A HA 0.454 4.774 4.320 0.001 0.000 0.240 356 A C 0.186 177.998 177.584 0.380 0.000 1.306 356 A CA -0.133 52.035 52.037 0.217 0.000 0.898 356 A CB -0.328 18.805 19.000 0.222 0.000 0.956 356 A HN 0.334 nan 8.150 nan 0.000 0.497 357 L N -0.770 120.612 121.223 0.264 0.000 2.330 357 L HA 0.566 4.906 4.340 0.001 0.000 0.271 357 L C -0.583 176.380 176.870 0.156 0.000 1.013 357 L CA -0.676 54.322 54.840 0.264 0.000 0.816 357 L CB 1.686 43.799 42.059 0.090 0.000 1.287 357 L HN 0.145 nan 8.230 nan 0.000 0.435 358 N N 1.578 120.281 118.700 0.006 0.000 2.589 358 N HA 0.195 4.936 4.740 0.001 0.000 0.232 358 N C 0.241 175.806 175.510 0.090 0.000 1.015 358 N CA -0.110 52.908 53.050 -0.053 0.000 0.931 358 N CB 0.818 39.074 38.487 -0.386 0.000 1.150 358 N HN 0.644 nan 8.380 nan 0.000 0.512 359 E N 1.248 121.544 120.200 0.161 0.000 2.150 359 E HA -0.185 4.165 4.350 0.001 0.000 0.193 359 E C 0.832 177.615 176.600 0.305 0.000 0.985 359 E CA 0.847 57.392 56.400 0.241 0.000 0.814 359 E CB -0.207 29.652 29.700 0.264 0.000 0.752 359 E HN 0.604 nan 8.360 nan 0.000 0.466 360 Y N 1.009 121.272 120.300 -0.061 0.000 2.193 360 Y HA -0.248 4.302 4.550 0.001 0.000 0.285 360 Y C 1.862 177.741 175.900 -0.035 0.000 1.166 360 Y CA 0.936 58.828 58.100 -0.347 0.000 1.181 360 Y CB -0.476 37.695 38.460 -0.481 0.000 0.976 360 Y HN -0.107 nan 8.280 nan 0.000 0.520 361 V N -0.510 119.359 119.914 -0.076 0.000 2.307 361 V HA -0.292 3.829 4.120 0.001 0.000 0.245 361 V C 2.254 178.337 176.094 -0.017 0.000 1.045 361 V CA 2.016 64.223 62.300 -0.155 0.000 1.024 361 V CB -1.138 30.608 31.823 -0.129 0.000 0.651 361 V HN 0.328 nan 8.190 nan 0.000 0.449 362 F N -0.255 119.701 119.950 0.010 0.000 2.120 362 F HA -0.243 4.284 4.527 0.001 0.000 0.300 362 F C 2.178 178.044 175.800 0.111 0.000 1.095 362 F CA 2.243 60.275 58.000 0.054 0.000 1.249 362 F CB -0.398 38.658 39.000 0.094 0.000 0.995 362 F HN 0.198 nan 8.300 nan 0.000 0.480 363 F N 0.939 121.044 119.950 0.257 0.000 2.075 363 F HA -0.237 4.290 4.527 0.001 0.000 0.297 363 F C 2.375 178.267 175.800 0.153 0.000 1.113 363 F CA 1.912 60.073 58.000 0.268 0.000 1.218 363 F CB -1.003 38.244 39.000 0.412 0.000 0.984 363 F HN -0.110 nan 8.300 nan 0.000 0.472 364 N N -0.009 118.585 118.700 -0.176 0.000 2.120 364 N HA -0.160 4.580 4.740 0.001 0.000 0.188 364 N C 2.014 177.384 175.510 -0.233 0.000 1.024 364 N CA 1.584 54.447 53.050 -0.310 0.000 0.852 364 N CB -0.257 38.063 38.487 -0.278 0.000 1.003 364 N HN 0.288 nan 8.380 nan 0.000 0.424 365 S N 1.238 116.820 115.700 -0.196 0.000 2.356 365 S HA -0.043 4.427 4.470 0.001 0.000 0.223 365 S C 2.129 176.617 174.600 -0.188 0.000 1.032 365 S CA 0.716 58.793 58.200 -0.204 0.000 1.005 365 S CB -0.122 62.916 63.200 -0.269 0.000 0.867 365 S HN 0.265 nan 8.310 nan 0.000 0.449 366 I N 1.413 121.875 120.570 -0.180 0.000 2.179 366 I HA -0.197 3.974 4.170 0.001 0.000 0.242 366 I C 2.589 178.599 176.117 -0.179 0.000 1.088 366 I CA 1.179 62.367 61.300 -0.187 0.000 1.357 366 I CB -0.263 37.619 38.000 -0.196 0.000 1.051 366 I HN 0.231 nan 8.210 nan 0.000 0.409 367 K N 1.263 121.567 120.400 -0.160 0.000 2.074 367 K HA -0.279 4.041 4.320 0.001 0.000 0.209 367 K C 2.143 178.706 176.600 -0.060 0.000 1.048 367 K CA 1.774 58.033 56.287 -0.047 0.000 0.926 367 K CB -0.003 32.388 32.500 -0.181 0.000 0.713 367 K HN 0.026 nan 8.250 nan 0.000 0.444 368 K N 0.671 121.007 120.400 -0.107 0.000 2.063 368 K HA -0.063 4.257 4.320 0.001 0.000 0.208 368 K C 1.525 178.089 176.600 -0.060 0.000 1.048 368 K CA 1.147 57.383 56.287 -0.085 0.000 0.928 368 K CB -0.019 32.420 32.500 -0.102 0.000 0.713 368 K HN 0.191 nan 8.250 nan 0.000 0.442 369 L N 1.256 122.439 121.223 -0.067 0.000 2.715 369 L HA 0.078 4.418 4.340 0.001 0.000 0.238 369 L C -0.133 176.729 176.870 -0.014 0.000 1.212 369 L CA -0.266 54.546 54.840 -0.046 0.000 1.017 369 L CB -0.068 41.951 42.059 -0.067 0.000 1.269 369 L HN 0.106 nan 8.230 nan 0.000 0.452 370 Q N -0.180 119.624 119.800 0.007 0.000 2.256 370 Q HA 0.200 4.540 4.340 0.001 0.000 0.257 370 Q C -0.324 175.717 176.000 0.068 0.000 0.936 370 Q CA -0.308 55.528 55.803 0.053 0.000 0.903 370 Q CB 1.540 30.334 28.738 0.093 0.000 1.263 370 Q HN 0.159 nan 8.270 nan 0.000 0.440 371 H N 4.302 123.376 119.070 0.007 0.000 3.017 371 H HA 0.066 4.622 4.556 0.001 0.000 0.276 371 H C -0.376 174.957 175.328 0.008 0.000 1.062 371 H CA -0.215 55.834 56.048 0.003 0.000 1.486 371 H CB 0.419 30.181 29.762 -0.000 0.000 1.507 371 H HN 0.367 nan 8.280 nan 0.000 0.508 372 I N 8.475 128.809 120.570 -0.393 0.000 2.416 372 I HA 0.122 4.292 4.170 0.001 0.000 0.288 372 I C -1.984 173.814 176.117 -0.531 0.000 1.051 372 I CA -2.356 58.753 61.300 -0.318 0.000 1.375 372 I CB 0.423 38.304 38.000 -0.198 0.000 1.407 372 I HN 0.510 nan 8.210 nan 0.000 0.516 373 P HA 0.403 nan 4.420 nan 0.000 0.292 373 P C -0.205 177.081 177.300 -0.024 0.000 1.287 373 P CA -0.651 62.393 63.100 -0.093 0.000 0.800 373 P CB 0.878 32.553 31.700 -0.041 0.000 0.945 374 M N 1.015 120.609 119.600 -0.011 0.000 2.167 374 M HA 0.126 4.606 4.480 0.001 0.000 0.300 374 M C 1.146 177.457 176.300 0.018 0.000 1.171 374 M CA 0.111 55.426 55.300 0.025 0.000 1.171 374 M CB 0.223 32.837 32.600 0.024 0.000 1.396 374 M HN 0.446 nan 8.290 nan 0.000 0.466 375 S N 0.843 116.554 115.700 0.018 0.000 2.600 375 S HA 0.339 4.810 4.470 0.001 0.000 0.265 375 S C 0.991 175.583 174.600 -0.012 0.000 1.325 375 S CA -0.364 57.830 58.200 -0.011 0.000 1.002 375 S CB 1.019 64.198 63.200 -0.036 0.000 0.921 375 S HN 0.734 nan 8.310 nan 0.000 0.554 376 A N 1.924 124.732 122.820 -0.020 0.000 1.869 376 A HA -0.231 4.090 4.320 0.001 0.000 0.218 376 A C 1.927 179.536 177.584 0.042 0.000 1.203 376 A CA 2.046 54.097 52.037 0.023 0.000 0.638 376 A CB -1.372 17.669 19.000 0.067 0.000 0.831 376 A HN 1.011 nan 8.150 nan 0.000 0.450 377 D N -0.825 119.593 120.400 0.030 0.000 2.224 377 D HA -0.153 4.487 4.640 0.001 0.000 0.205 377 D C 1.714 178.031 176.300 0.029 0.000 0.965 377 D CA 1.281 55.330 54.000 0.082 0.000 0.852 377 D CB -0.590 40.294 40.800 0.141 0.000 0.947 377 D HN 0.726 nan 8.370 nan 0.000 0.494 378 E N 0.899 121.104 120.200 0.008 0.000 2.107 378 E HA -0.070 4.280 4.350 0.001 0.000 0.191 378 E C 2.146 178.705 176.600 -0.068 0.000 0.982 378 E CA 0.907 57.310 56.400 0.005 0.000 0.809 378 E CB -0.047 29.690 29.700 0.060 0.000 0.756 378 E HN 0.255 nan 8.360 nan 0.000 0.459 379 A N 0.536 123.332 122.820 -0.042 0.000 1.908 379 A HA -0.166 4.155 4.320 0.001 0.000 0.218 379 A C 2.398 179.936 177.584 -0.076 0.000 1.181 379 A CA 1.538 53.539 52.037 -0.060 0.000 0.627 379 A CB -0.812 18.173 19.000 -0.024 0.000 0.818 379 A HN 0.224 nan 8.150 nan 0.000 0.445 380 V N -0.574 119.313 119.914 -0.045 0.000 2.282 380 V HA -0.381 3.740 4.120 0.001 0.000 0.249 380 V C 2.698 178.748 176.094 -0.075 0.000 1.057 380 V CA 2.254 64.527 62.300 -0.044 0.000 1.032 380 V CB -1.204 30.610 31.823 -0.015 0.000 0.645 380 V HN 0.738 nan 8.190 nan 0.000 0.447 381 C N -0.821 118.420 119.300 -0.097 0.000 2.453 381 C HA -0.135 4.325 4.460 0.001 0.000 0.277 381 C C 3.219 178.069 174.990 -0.234 0.000 1.262 381 C CA 1.249 60.190 59.018 -0.127 0.000 1.718 381 C CB -1.009 26.677 27.740 -0.090 0.000 2.031 381 C HN 0.682 nan 8.230 nan 0.000 0.480 382 S N 1.265 116.687 115.700 -0.462 0.000 2.414 382 S HA -0.236 4.234 4.470 0.001 0.000 0.225 382 S C 2.033 176.615 174.600 -0.030 0.000 1.041 382 S CA 2.614 60.519 58.200 -0.493 0.000 1.114 382 S CB -0.598 62.319 63.200 -0.473 0.000 1.064 382 S HN 0.638 nan 8.310 nan 0.000 0.420 383 S N 1.685 117.368 115.700 -0.029 0.000 2.387 383 S HA -0.070 4.401 4.470 0.001 0.000 0.230 383 S C 2.199 176.805 174.600 0.010 0.000 1.035 383 S CA 1.245 59.465 58.200 0.034 0.000 1.014 383 S CB -0.869 62.331 63.200 -0.000 0.000 0.836 383 S HN 0.772 nan 8.310 nan 0.000 0.466 384 A N 0.681 123.476 122.820 -0.041 0.000 2.067 384 A HA 0.015 4.335 4.320 0.001 0.000 0.219 384 A C 2.206 179.725 177.584 -0.108 0.000 1.158 384 A CA 1.125 53.121 52.037 -0.069 0.000 0.661 384 A CB -0.499 18.456 19.000 -0.074 0.000 0.801 384 A HN 0.377 nan 8.150 nan 0.000 0.452 385 V N 0.524 120.371 119.914 -0.111 0.000 2.535 385 V HA -0.180 3.941 4.120 0.001 0.000 0.246 385 V C 2.334 178.200 176.094 -0.381 0.000 1.045 385 V CA 1.619 63.749 62.300 -0.283 0.000 1.058 385 V CB -0.901 30.768 31.823 -0.256 0.000 0.689 385 V HN 0.776 nan 8.190 nan 0.000 0.461 386 N N 0.642 119.335 118.700 -0.011 0.000 2.149 386 N HA -0.191 4.550 4.740 0.001 0.000 0.188 386 N C 1.849 177.383 175.510 0.040 0.000 1.019 386 N CA 1.783 54.957 53.050 0.207 0.000 0.857 386 N CB 0.083 38.806 38.487 0.392 0.000 0.997 386 N HN 0.477 nan 8.380 nan 0.000 0.426 387 S N 0.235 115.910 115.700 -0.042 0.000 2.368 387 S HA -0.078 4.392 4.470 0.001 0.000 0.225 387 S C 2.150 176.659 174.600 -0.152 0.000 1.030 387 S CA 0.956 59.103 58.200 -0.088 0.000 0.999 387 S CB -0.319 62.822 63.200 -0.097 0.000 0.844 387 S HN 0.184 nan 8.310 nan 0.000 0.459 388 V N 0.639 120.412 119.914 -0.234 0.000 2.343 388 V HA -0.197 3.923 4.120 0.001 0.000 0.247 388 V C 2.029 177.935 176.094 -0.314 0.000 1.051 388 V CA 1.661 63.772 62.300 -0.316 0.000 1.036 388 V CB -0.892 30.655 31.823 -0.461 0.000 0.654 388 V HN 0.431 nan 8.190 nan 0.000 0.451 389 Y N 0.809 120.978 120.300 -0.219 0.000 2.242 389 Y HA -0.147 4.404 4.550 0.001 0.000 0.291 389 Y C 2.561 178.339 175.900 -0.203 0.000 1.137 389 Y CA 1.414 59.372 58.100 -0.238 0.000 1.181 389 Y CB -0.438 37.834 38.460 -0.313 0.000 0.989 389 Y HN 0.366 nan 8.280 nan 0.000 0.527 390 E N -1.701 118.493 120.200 -0.010 0.000 2.208 390 E HA -0.129 4.221 4.350 0.001 0.000 0.193 390 E C 1.812 178.360 176.600 -0.087 0.000 0.988 390 E CA 1.373 57.745 56.400 -0.046 0.000 0.828 390 E CB -0.085 29.594 29.700 -0.034 0.000 0.763 390 E HN 0.189 nan 8.360 nan 0.000 0.478 391 T N -0.565 113.909 114.554 -0.133 0.000 3.069 391 T HA 0.058 4.408 4.350 0.001 0.000 0.252 391 T C 0.267 174.912 174.700 -0.092 0.000 1.053 391 T CA -0.034 61.939 62.100 -0.211 0.000 0.964 391 T CB -0.052 68.573 68.868 -0.405 0.000 1.005 391 T HN 0.010 nan 8.240 nan 0.000 0.532 392 K N 0.996 121.365 120.400 -0.051 0.000 3.012 392 K HA -0.162 4.158 4.320 0.001 0.000 0.259 392 K C 0.122 176.733 176.600 0.019 0.000 0.989 392 K CA 0.090 56.374 56.287 -0.004 0.000 0.728 392 K CB -1.666 30.855 32.500 0.035 0.000 1.260 392 K HN 0.548 nan 8.250 nan 0.000 0.480 393 A N 1.016 123.821 122.820 -0.024 0.000 2.520 393 A HA -0.001 4.320 4.320 0.001 0.000 0.245 393 A C 0.946 178.505 177.584 -0.043 0.000 1.072 393 A CA 0.362 52.408 52.037 0.014 0.000 0.761 393 A CB 0.273 19.250 19.000 -0.039 0.000 1.004 393 A HN 0.382 nan 8.150 nan 0.000 0.499 394 K N 0.727 121.117 120.400 -0.016 0.000 2.404 394 K HA 0.360 4.681 4.320 0.001 0.000 0.194 394 K C 0.299 176.824 176.600 -0.125 0.000 1.023 394 K CA 0.882 57.133 56.287 -0.060 0.000 1.094 394 K CB 0.193 32.686 32.500 -0.011 0.000 0.841 394 K HN 0.820 nan 8.250 nan 0.000 0.523 395 A N 0.678 123.439 122.820 -0.099 0.000 2.601 395 A HA 0.662 4.983 4.320 0.001 0.000 0.291 395 A C -1.798 175.737 177.584 -0.082 0.000 1.075 395 A CA -0.732 51.236 52.037 -0.115 0.000 0.671 395 A CB 1.391 20.392 19.000 0.001 0.000 1.277 395 A HN 0.081 nan 8.150 nan 0.000 0.417 396 M N 0.984 120.536 119.600 -0.079 0.000 2.446 396 M HA 0.623 5.104 4.480 0.001 0.000 0.294 396 M C -1.925 174.366 176.300 -0.014 0.000 1.158 396 M CA -0.690 54.577 55.300 -0.056 0.000 0.899 396 M CB 2.303 34.849 32.600 -0.091 0.000 1.687 396 M HN 0.512 nan 8.290 nan 0.000 0.455 397 V N 3.814 123.727 119.914 -0.001 0.000 2.444 397 V HA 0.605 4.725 4.120 0.001 0.000 0.294 397 V C -1.147 174.955 176.094 0.012 0.000 1.022 397 V CA -0.698 61.610 62.300 0.014 0.000 0.850 397 V CB 1.884 33.722 31.823 0.025 0.000 0.992 397 V HN 0.630 nan 8.190 nan 0.000 0.426 398 V N 7.217 127.136 119.914 0.009 0.000 2.604 398 V HA 0.606 4.726 4.120 0.001 0.000 0.305 398 V C -0.745 175.355 176.094 0.011 0.000 1.043 398 V CA -0.544 61.766 62.300 0.017 0.000 0.888 398 V CB 2.017 33.850 31.823 0.017 0.000 0.995 398 V HN 0.734 nan 8.190 nan 0.000 0.429 399 L N 6.024 127.261 121.223 0.025 0.000 2.272 399 L HA 0.589 4.929 4.340 0.001 0.000 0.284 399 L C 0.002 176.883 176.870 0.019 0.000 1.045 399 L CA 0.040 54.879 54.840 -0.001 0.000 0.842 399 L CB 1.253 43.297 42.059 -0.024 0.000 1.224 399 L HN 0.645 nan 8.230 nan 0.000 0.430 400 S N 1.639 117.348 115.700 0.016 0.000 2.647 400 S HA 0.388 4.859 4.470 0.001 0.000 0.300 400 S C 0.422 175.040 174.600 0.030 0.000 1.129 400 S CA -0.645 57.574 58.200 0.032 0.000 1.029 400 S CB 1.216 64.441 63.200 0.042 0.000 1.007 400 S HN 0.560 nan 8.310 nan 0.000 0.484 401 N N 2.052 120.772 118.700 0.033 0.000 2.197 401 N HA -0.055 4.685 4.740 0.001 0.000 0.184 401 N C 2.031 177.568 175.510 0.045 0.000 1.030 401 N CA 1.970 55.043 53.050 0.039 0.000 0.851 401 N CB -0.734 37.773 38.487 0.033 0.000 1.003 401 N HN 0.803 nan 8.380 nan 0.000 0.430 402 T N -3.036 111.546 114.554 0.045 0.000 2.821 402 T HA 0.127 4.477 4.350 0.001 0.000 0.267 402 T C 1.578 176.303 174.700 0.042 0.000 1.046 402 T CA 1.596 63.722 62.100 0.043 0.000 1.139 402 T CB -0.251 68.644 68.868 0.046 0.000 0.871 402 T HN 0.346 nan 8.240 nan 0.000 0.454 403 G N 0.855 109.682 108.800 0.045 0.000 2.253 403 G HA2 -0.227 3.733 3.960 0.001 0.000 0.209 403 G HA3 -0.227 3.733 3.960 0.001 0.000 0.209 403 G C 1.135 176.064 174.900 0.049 0.000 0.997 403 G CA 0.265 45.392 45.100 0.044 0.000 0.640 403 G HN 0.432 nan 8.290 nan 0.000 0.496 404 R N 1.118 121.649 120.500 0.052 0.000 2.094 404 R HA -0.108 4.233 4.340 0.001 0.000 0.239 404 R C 2.790 179.129 176.300 0.066 0.000 1.137 404 R CA 2.155 58.289 56.100 0.057 0.000 0.943 404 R CB -0.648 29.686 30.300 0.056 0.000 0.850 404 R HN 0.483 nan 8.270 nan 0.000 0.433 405 S N 0.941 116.682 115.700 0.070 0.000 2.383 405 S HA -0.172 4.298 4.470 0.001 0.000 0.229 405 S C 2.136 176.775 174.600 0.065 0.000 1.030 405 S CA 1.242 59.485 58.200 0.073 0.000 1.002 405 S CB -0.308 62.936 63.200 0.073 0.000 0.829 405 S HN 0.483 nan 8.310 nan 0.000 0.467 406 A N 2.334 125.187 122.820 0.056 0.000 1.858 406 A HA -0.133 4.188 4.320 0.001 0.000 0.216 406 A C 2.255 179.877 177.584 0.063 0.000 1.190 406 A CA 1.470 53.536 52.037 0.050 0.000 0.617 406 A CB -0.568 18.456 19.000 0.039 0.000 0.827 406 A HN 0.419 nan 8.150 nan 0.000 0.443 407 R N -1.283 119.257 120.500 0.066 0.000 2.083 407 R HA -0.126 4.214 4.340 0.001 0.000 0.237 407 R C 2.087 178.451 176.300 0.107 0.000 1.137 407 R CA 1.450 57.595 56.100 0.075 0.000 0.951 407 R CB -0.660 29.679 30.300 0.065 0.000 0.851 407 R HN 0.451 nan 8.270 nan 0.000 0.434 408 L N 0.877 122.170 121.223 0.117 0.000 2.189 408 L HA -0.171 4.169 4.340 0.001 0.000 0.214 408 L C 1.946 178.957 176.870 0.234 0.000 1.097 408 L CA 1.516 56.459 54.840 0.172 0.000 0.764 408 L CB -0.170 41.971 42.059 0.135 0.000 0.900 408 L HN -0.035 nan 8.230 nan 0.000 0.436 409 V N -0.664 119.345 119.914 0.158 0.000 2.302 409 V HA -0.162 3.959 4.120 0.001 0.000 0.243 409 V C 2.675 178.888 176.094 0.199 0.000 1.036 409 V CA 1.368 63.759 62.300 0.152 0.000 1.020 409 V CB -1.107 30.756 31.823 0.065 0.000 0.657 409 V HN 0.538 nan 8.190 nan 0.000 0.453 410 A N -0.158 122.743 122.820 0.136 0.000 2.084 410 A HA -0.303 4.017 4.320 0.001 0.000 0.221 410 A C 2.267 179.936 177.584 0.141 0.000 1.161 410 A CA 2.208 54.313 52.037 0.113 0.000 0.653 410 A CB -0.611 18.434 19.000 0.074 0.000 0.802 410 A HN 0.562 nan 8.150 nan 0.000 0.457 411 K N -1.430 119.078 120.400 0.181 0.000 2.103 411 K HA -0.180 4.141 4.320 0.001 0.000 0.207 411 K C 0.888 177.518 176.600 0.050 0.000 1.048 411 K CA 1.748 58.099 56.287 0.106 0.000 0.930 411 K CB -0.276 32.288 32.500 0.107 0.000 0.716 411 K HN 0.620 nan 8.250 nan 0.000 0.444 412 Y N 0.820 121.251 120.300 0.219 0.000 2.493 412 Y HA 0.229 4.780 4.550 0.001 0.000 0.275 412 Y C -0.324 175.832 175.900 0.425 0.000 1.183 412 Y CA -0.511 57.824 58.100 0.392 0.000 1.258 412 Y CB 0.506 39.258 38.460 0.487 0.000 1.108 412 Y HN -0.076 nan 8.280 nan 0.000 0.521 413 R N 0.402 121.095 120.500 0.322 0.000 2.974 413 R HA -0.156 4.185 4.340 0.001 0.000 0.258 413 R C -3.023 173.405 176.300 0.214 0.000 0.892 413 R CA 0.157 56.391 56.100 0.223 0.000 0.664 413 R CB -1.684 28.753 30.300 0.228 0.000 1.478 413 R HN 0.274 nan 8.270 nan 0.000 0.498 414 P HA 0.036 nan 4.420 nan 0.000 0.276 414 P C 0.323 177.567 177.300 -0.092 0.000 1.252 414 P CA -0.344 62.599 63.100 -0.262 0.000 0.802 414 P CB 0.458 31.968 31.700 -0.317 0.000 1.035 415 N N -0.204 118.372 118.700 -0.207 0.000 2.313 415 N HA 0.028 4.768 4.740 0.001 0.000 0.207 415 N C 0.052 175.578 175.510 0.027 0.000 1.141 415 N CA -0.337 52.748 53.050 0.060 0.000 0.830 415 N CB -1.164 37.449 38.487 0.209 0.000 1.008 415 N HN 0.437 nan 8.380 nan 0.000 0.481 416 C N -2.166 117.051 119.300 -0.139 0.000 2.971 416 C HA 0.774 5.234 4.460 0.001 0.000 0.310 416 C C -2.963 171.651 174.990 -0.627 0.000 1.285 416 C CA -2.180 56.601 59.018 -0.396 0.000 1.593 416 C CB 1.548 29.091 27.740 -0.328 0.000 2.076 416 C HN 0.006 nan 8.230 nan 0.000 0.472 417 P HA 0.367 nan 4.420 nan 0.000 0.271 417 P C -0.795 176.303 177.300 -0.337 0.000 1.216 417 P CA 0.248 62.839 63.100 -0.849 0.000 0.776 417 P CB 0.230 31.198 31.700 -1.220 0.000 0.881 418 I N 2.752 123.236 120.570 -0.143 0.000 2.306 418 I HA 0.159 4.329 4.170 0.001 0.000 0.288 418 I C -0.163 175.953 176.117 -0.001 0.000 1.036 418 I CA -0.856 60.410 61.300 -0.057 0.000 1.221 418 I CB 1.040 39.028 38.000 -0.021 0.000 1.385 418 I HN -0.025 nan 8.210 nan 0.000 0.472 419 V N 6.008 125.936 119.914 0.023 0.000 2.432 419 V HA 0.089 4.209 4.120 0.001 0.000 0.271 419 V C 0.100 176.187 176.094 -0.012 0.000 1.046 419 V CA -0.400 61.922 62.300 0.035 0.000 0.945 419 V CB 1.258 33.153 31.823 0.120 0.000 0.992 419 V HN 0.843 nan 8.190 nan 0.000 0.471 420 C N 6.988 126.261 119.300 -0.044 0.000 2.281 420 C HA 0.653 5.114 4.460 0.001 0.000 0.323 420 C C -0.007 174.954 174.990 -0.049 0.000 1.270 420 C CA -0.403 58.597 59.018 -0.031 0.000 1.559 420 C CB 0.136 27.870 27.740 -0.010 0.000 2.239 420 C HN 0.699 nan 8.230 nan 0.000 0.488 421 V N 6.651 126.540 119.914 -0.041 0.000 2.364 421 V HA 0.512 4.633 4.120 0.001 0.000 0.272 421 V C 0.606 176.684 176.094 -0.026 0.000 1.036 421 V CA 0.301 62.573 62.300 -0.046 0.000 0.880 421 V CB 1.328 33.101 31.823 -0.083 0.000 0.991 421 V HN 0.965 nan 8.190 nan 0.000 0.460 422 T N 2.319 116.885 114.554 0.021 0.000 2.900 422 T HA 0.350 4.700 4.350 0.001 0.000 0.295 422 T C 1.057 175.811 174.700 0.089 0.000 1.044 422 T CA 0.228 62.358 62.100 0.051 0.000 0.995 422 T CB 1.843 70.754 68.868 0.073 0.000 1.072 422 T HN 0.826 nan 8.240 nan 0.000 0.473 423 T N 1.710 116.309 114.554 0.075 0.000 3.043 423 T HA 0.233 4.583 4.350 0.001 0.000 0.263 423 T C 0.751 175.554 174.700 0.171 0.000 1.094 423 T CA 0.292 62.420 62.100 0.047 0.000 1.127 423 T CB -0.057 68.839 68.868 0.048 0.000 0.905 423 T HN 0.505 nan 8.240 nan 0.000 0.490 424 R N 0.678 121.305 120.500 0.211 0.000 2.229 424 R HA 0.484 4.825 4.340 0.001 0.000 0.328 424 R C 0.610 177.059 176.300 0.248 0.000 1.009 424 R CA -0.591 55.647 56.100 0.230 0.000 0.864 424 R CB 1.296 31.662 30.300 0.110 0.000 1.085 424 R HN 0.037 nan 8.270 nan 0.000 0.453 425 L N 2.980 124.298 121.223 0.159 0.000 2.141 425 L HA -0.170 4.170 4.340 0.001 0.000 0.209 425 L C 2.273 179.093 176.870 -0.083 0.000 1.094 425 L CA 1.828 56.576 54.840 -0.153 0.000 0.763 425 L CB -0.364 41.351 42.059 -0.574 0.000 0.908 425 L HN 0.682 nan 8.230 nan 0.000 0.437 426 Q N -1.177 118.600 119.800 -0.038 0.000 2.084 426 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 426 Q C 1.820 177.816 176.000 -0.007 0.000 0.978 426 Q CA 2.266 58.050 55.803 -0.032 0.000 0.844 426 Q CB -0.067 28.657 28.738 -0.022 0.000 0.898 426 Q HN 0.546 nan 8.270 nan 0.000 0.426 427 T N 0.122 114.689 114.554 0.022 0.000 2.849 427 T HA -0.172 4.178 4.350 0.001 0.000 0.270 427 T C 1.927 176.644 174.700 0.027 0.000 1.066 427 T CA 1.257 63.376 62.100 0.031 0.000 1.130 427 T CB -0.421 68.477 68.868 0.050 0.000 0.864 427 T HN 0.431 nan 8.240 nan 0.000 0.481 428 C N 1.423 120.739 119.300 0.026 0.000 2.446 428 C HA 0.008 4.469 4.460 0.001 0.000 0.277 428 C C 2.833 177.825 174.990 0.002 0.000 1.275 428 C CA 0.197 59.224 59.018 0.015 0.000 1.727 428 C CB -0.973 26.774 27.740 0.012 0.000 2.010 428 C HN 0.560 nan 8.230 nan 0.000 0.486 429 R N 0.609 121.102 120.500 -0.013 0.000 2.062 429 R HA -0.104 4.236 4.340 0.001 0.000 0.229 429 R C 2.273 178.574 176.300 0.001 0.000 1.128 429 R CA 1.034 57.126 56.100 -0.013 0.000 0.960 429 R CB -0.423 29.858 30.300 -0.033 0.000 0.855 429 R HN 0.633 nan 8.270 nan 0.000 0.432 430 Q N 0.518 120.318 119.800 0.001 0.000 2.364 430 Q HA -0.053 4.288 4.340 0.001 0.000 0.209 430 Q C 1.733 177.750 176.000 0.027 0.000 0.977 430 Q CA 0.779 56.589 55.803 0.011 0.000 0.885 430 Q CB 0.139 28.883 28.738 0.009 0.000 0.941 430 Q HN 0.398 nan 8.270 nan 0.000 0.464 431 L N 0.112 121.351 121.223 0.027 0.000 2.592 431 L HA 0.014 4.355 4.340 0.001 0.000 0.227 431 L C 0.811 177.704 176.870 0.038 0.000 1.127 431 L CA -0.109 54.752 54.840 0.034 0.000 0.884 431 L CB 0.065 42.142 42.059 0.030 0.000 1.065 431 L HN 0.094 nan 8.230 nan 0.000 0.457 432 N N 0.597 119.320 118.700 0.038 0.000 2.575 432 N HA -0.046 4.694 4.740 0.001 0.000 0.192 432 N C 1.351 176.895 175.510 0.056 0.000 1.200 432 N CA 0.640 53.717 53.050 0.045 0.000 0.897 432 N CB 0.072 38.584 38.487 0.041 0.000 0.990 432 N HN 0.528 nan 8.380 nan 0.000 0.449 433 I N -5.080 115.525 120.570 0.060 0.000 4.154 433 I HA 0.293 4.463 4.170 0.001 0.000 0.334 433 I C -0.485 175.661 176.117 0.049 0.000 1.371 433 I CA -0.179 61.162 61.300 0.068 0.000 1.110 433 I CB 0.463 38.525 38.000 0.104 0.000 1.085 433 I HN -0.281 nan 8.210 nan 0.000 0.398 434 T N 2.871 117.452 114.554 0.044 0.000 2.795 434 T HA 0.233 4.584 4.350 0.001 0.000 0.282 434 T C -0.181 174.538 174.700 0.032 0.000 0.980 434 T CA -0.362 61.761 62.100 0.037 0.000 1.012 434 T CB 1.597 70.491 68.868 0.043 0.000 0.936 434 T HN 0.260 nan 8.240 nan 0.000 0.457 435 Q N 1.928 121.738 119.800 0.016 0.000 2.361 435 Q HA 0.190 4.531 4.340 0.001 0.000 0.276 435 Q C 0.976 176.993 176.000 0.029 0.000 1.022 435 Q CA 1.023 56.828 55.803 0.003 0.000 0.898 435 Q CB 0.206 28.920 28.738 -0.040 0.000 1.246 435 Q HN 1.138 nan 8.270 nan 0.000 0.410 436 G N 2.384 111.213 108.800 0.049 0.000 2.249 436 G HA2 -0.198 3.763 3.960 0.001 0.000 0.273 436 G HA3 -0.198 3.763 3.960 0.001 0.000 0.273 436 G C -0.430 174.535 174.900 0.108 0.000 1.036 436 G CA 0.343 45.518 45.100 0.126 0.000 0.824 436 G HN 0.548 nan 8.290 nan 0.000 0.504 437 V N -0.811 119.155 119.914 0.086 0.000 2.735 437 V HA 0.696 4.816 4.120 0.001 0.000 0.310 437 V C -0.043 176.099 176.094 0.081 0.000 1.061 437 V CA -0.894 61.444 62.300 0.064 0.000 0.913 437 V CB 2.151 34.002 31.823 0.045 0.000 1.005 437 V HN 0.369 nan 8.190 nan 0.000 0.428 438 E N 1.408 121.652 120.200 0.074 0.000 2.222 438 E HA 0.635 4.986 4.350 0.001 0.000 0.267 438 E C -1.149 175.396 176.600 -0.091 0.000 0.884 438 E CA -0.442 55.990 56.400 0.054 0.000 0.764 438 E CB 2.180 32.012 29.700 0.221 0.000 1.169 438 E HN 0.716 nan 8.360 nan 0.000 0.413 439 S N 1.336 116.961 115.700 -0.125 0.000 2.475 439 S HA 0.504 4.974 4.470 0.001 0.000 0.298 439 S C -0.615 173.839 174.600 -0.242 0.000 1.119 439 S CA -0.812 57.309 58.200 -0.131 0.000 1.085 439 S CB 1.415 64.594 63.200 -0.035 0.000 1.028 439 S HN 0.231 nan 8.310 nan 0.000 0.489 440 V N 3.670 123.458 119.914 -0.209 0.000 2.444 440 V HA 0.372 4.493 4.120 0.001 0.000 0.294 440 V C -0.742 175.381 176.094 0.048 0.000 1.022 440 V CA -0.770 61.427 62.300 -0.172 0.000 0.850 440 V CB 1.020 32.677 31.823 -0.275 0.000 0.992 440 V HN 0.867 nan 8.190 nan 0.000 0.426 441 F N 6.364 126.292 119.950 -0.036 0.000 2.471 441 F HA 0.456 4.983 4.527 0.001 0.000 0.365 441 F C -0.453 175.388 175.800 0.069 0.000 1.095 441 F CA -1.053 56.955 58.000 0.013 0.000 1.174 441 F CB 0.432 39.425 39.000 -0.013 0.000 1.105 441 F HN 0.462 nan 8.300 nan 0.000 0.535 442 F N 7.048 126.644 119.950 -0.590 0.000 2.334 442 F HA 0.248 4.776 4.527 0.001 0.000 0.367 442 F C 0.134 175.380 175.800 -0.924 0.000 1.115 442 F CA -0.847 56.813 58.000 -0.566 0.000 1.116 442 F CB -0.004 38.820 39.000 -0.293 0.000 1.230 442 F HN 0.381 nan 8.300 nan 0.000 0.484 443 D N 5.076 124.682 120.400 -1.324 0.000 2.349 443 D HA 0.110 4.750 4.640 0.001 0.000 0.266 443 D C 0.887 176.738 176.300 -0.749 0.000 1.293 443 D CA 0.459 53.854 54.000 -1.009 0.000 0.926 443 D CB 1.507 41.999 40.800 -0.514 0.000 1.090 443 D HN 0.746 nan 8.370 nan 0.000 0.502 444 A N 3.879 126.436 122.820 -0.438 0.000 1.970 444 A HA -0.120 4.201 4.320 0.001 0.000 0.216 444 A C 1.496 178.963 177.584 -0.196 0.000 1.170 444 A CA 0.789 52.674 52.037 -0.253 0.000 0.645 444 A CB 0.170 19.077 19.000 -0.155 0.000 0.816 444 A HN 0.428 nan 8.150 nan 0.000 0.447 445 D N -0.822 119.490 120.400 -0.147 0.000 2.340 445 D HA 0.043 4.684 4.640 0.001 0.000 0.220 445 D C 1.268 177.516 176.300 -0.087 0.000 1.039 445 D CA 1.039 54.990 54.000 -0.081 0.000 0.866 445 D CB 0.200 40.982 40.800 -0.031 0.000 0.913 445 D HN 0.808 nan 8.370 nan 0.000 0.523 446 K N -0.736 119.575 120.400 -0.148 0.000 2.585 446 K HA 0.229 4.550 4.320 0.001 0.000 0.210 446 K C 0.548 177.034 176.600 -0.190 0.000 1.294 446 K CA -0.053 56.152 56.287 -0.136 0.000 1.025 446 K CB 0.260 32.695 32.500 -0.108 0.000 1.076 446 K HN -0.023 nan 8.250 nan 0.000 0.613 447 L N 0.987 122.045 121.223 -0.275 0.000 3.086 447 L HA 0.398 4.738 4.340 0.001 0.000 0.274 447 L C 0.326 177.098 176.870 -0.162 0.000 1.184 447 L CA 0.057 54.713 54.840 -0.307 0.000 1.002 447 L CB 1.390 43.079 42.059 -0.616 0.000 1.383 447 L HN 0.484 nan 8.230 nan 0.000 0.582 448 G N -0.726 108.021 108.800 -0.088 0.000 2.730 448 G HA2 -0.220 3.741 3.960 0.001 0.000 0.686 448 G HA3 -0.220 3.741 3.960 0.001 0.000 0.686 448 G C 0.219 175.194 174.900 0.126 0.000 1.343 448 G CA -0.267 44.857 45.100 0.039 0.000 0.826 448 G HN 0.165 nan 8.290 nan 0.000 0.582 449 H N 0.608 119.711 119.070 0.054 0.000 2.321 449 H HA -0.086 4.470 4.556 0.001 0.000 0.300 449 H C 1.598 176.977 175.328 0.087 0.000 1.087 449 H CA 2.292 58.381 56.048 0.068 0.000 1.319 449 H CB 0.087 29.868 29.762 0.032 0.000 1.379 449 H HN 0.841 nan 8.280 nan 0.000 0.501 450 D N 0.933 121.452 120.400 0.197 0.000 2.927 450 D HA -0.128 4.512 4.640 0.001 0.000 0.236 450 D C 0.989 177.313 176.300 0.041 0.000 1.163 450 D CA 0.687 54.758 54.000 0.117 0.000 0.801 450 D CB -0.656 40.209 40.800 0.107 0.000 0.975 450 D HN 0.641 nan 8.370 nan 0.000 0.413 451 E N 0.222 120.456 120.200 0.056 0.000 2.511 451 E HA 0.022 4.373 4.350 0.001 0.000 0.196 451 E C 1.692 178.278 176.600 -0.024 0.000 1.066 451 E CA 0.826 57.236 56.400 0.017 0.000 0.871 451 E CB -0.133 29.586 29.700 0.031 0.000 0.863 451 E HN 0.486 nan 8.360 nan 0.000 0.520 452 G N 1.517 110.299 108.800 -0.030 0.000 2.939 452 G HA2 -0.079 3.881 3.960 0.001 0.000 0.210 452 G HA3 -0.079 3.881 3.960 0.001 0.000 0.210 452 G C 0.735 175.550 174.900 -0.142 0.000 1.160 452 G CA -0.063 45.000 45.100 -0.061 0.000 0.770 452 G HN 0.104 nan 8.290 nan 0.000 0.543 453 K N -0.400 119.892 120.400 -0.181 0.000 3.572 453 K HA -0.281 4.040 4.320 0.001 0.000 0.306 453 K C 1.304 177.729 176.600 -0.291 0.000 1.286 453 K CA 1.736 57.836 56.287 -0.312 0.000 1.010 453 K CB -1.327 30.841 32.500 -0.554 0.000 1.268 453 K HN 0.589 nan 8.250 nan 0.000 0.438 454 E N 0.374 120.443 120.200 -0.219 0.000 2.058 454 E HA -0.178 4.172 4.350 0.001 0.000 0.194 454 E C 1.770 178.215 176.600 -0.259 0.000 0.997 454 E CA 1.812 58.063 56.400 -0.247 0.000 0.801 454 E CB -0.278 29.246 29.700 -0.294 0.000 0.746 454 E HN 0.603 nan 8.360 nan 0.000 0.450 455 H N -0.055 118.939 119.070 -0.126 0.000 2.428 455 H HA 0.093 4.649 4.556 0.001 0.000 0.296 455 H C 2.100 177.333 175.328 -0.159 0.000 1.062 455 H CA 0.956 56.962 56.048 -0.071 0.000 1.350 455 H CB 0.197 29.988 29.762 0.049 0.000 1.403 455 H HN -0.013 nan 8.280 nan 0.000 0.533 456 R N -0.033 120.278 120.500 -0.314 0.000 2.062 456 R HA -0.082 4.258 4.340 0.001 0.000 0.231 456 R C 2.269 178.434 176.300 -0.226 0.000 1.136 456 R CA 1.291 57.085 56.100 -0.509 0.000 0.948 456 R CB -0.470 29.377 30.300 -0.756 0.000 0.845 456 R HN 0.132 nan 8.270 nan 0.000 0.430 457 V N 1.326 121.120 119.914 -0.200 0.000 2.282 457 V HA -0.287 3.834 4.120 0.001 0.000 0.249 457 V C 2.410 178.472 176.094 -0.054 0.000 1.057 457 V CA 2.127 64.359 62.300 -0.114 0.000 1.032 457 V CB -0.711 31.040 31.823 -0.119 0.000 0.645 457 V HN 0.447 nan 8.190 nan 0.000 0.447 458 A N -0.622 122.165 122.820 -0.055 0.000 2.067 458 A HA 0.065 4.386 4.320 0.001 0.000 0.219 458 A C 2.336 179.939 177.584 0.031 0.000 1.158 458 A CA 1.643 53.672 52.037 -0.013 0.000 0.661 458 A CB -0.488 18.496 19.000 -0.027 0.000 0.801 458 A HN 0.565 nan 8.150 nan 0.000 0.452 459 A N -0.350 122.495 122.820 0.042 0.000 1.897 459 A HA 0.211 4.532 4.320 0.001 0.000 0.215 459 A C 2.369 180.015 177.584 0.103 0.000 1.181 459 A CA 1.615 53.709 52.037 0.094 0.000 0.620 459 A CB -1.268 17.819 19.000 0.144 0.000 0.821 459 A HN 0.650 nan 8.150 nan 0.000 0.443 460 G N -0.455 108.382 108.800 0.062 0.000 2.422 460 G HA2 -0.119 3.841 3.960 0.001 0.000 0.218 460 G HA3 -0.119 3.841 3.960 0.001 0.000 0.218 460 G C 1.451 176.435 174.900 0.141 0.000 1.146 460 G CA 1.288 46.440 45.100 0.087 0.000 0.769 460 G HN 0.317 nan 8.290 nan 0.000 0.547 461 V N 0.610 120.576 119.914 0.088 0.000 2.515 461 V HA -0.097 4.023 4.120 0.001 0.000 0.250 461 V C 2.614 178.752 176.094 0.074 0.000 1.058 461 V CA 2.065 64.410 62.300 0.075 0.000 1.064 461 V CB -0.051 31.795 31.823 0.037 0.000 0.675 461 V HN 0.420 nan 8.190 nan 0.000 0.461 462 E N 0.313 120.563 120.200 0.084 0.000 2.072 462 E HA -0.210 4.141 4.350 0.001 0.000 0.191 462 E C 1.892 178.533 176.600 0.069 0.000 0.985 462 E CA 1.340 57.778 56.400 0.063 0.000 0.801 462 E CB -0.452 29.291 29.700 0.071 0.000 0.750 462 E HN 0.514 nan 8.360 nan 0.000 0.452 463 F N 0.723 120.670 119.950 -0.005 0.000 2.095 463 F HA -0.181 4.346 4.527 0.001 0.000 0.298 463 F C 2.061 177.818 175.800 -0.071 0.000 1.104 463 F CA 1.897 59.885 58.000 -0.020 0.000 1.232 463 F CB -0.669 38.343 39.000 0.020 0.000 0.987 463 F HN 0.118 nan 8.300 nan 0.000 0.475 464 A N 0.327 123.212 122.820 0.108 0.000 1.883 464 A HA -0.222 4.098 4.320 0.001 0.000 0.217 464 A C 2.322 179.802 177.584 -0.172 0.000 1.186 464 A CA 1.847 53.895 52.037 0.019 0.000 0.624 464 A CB -0.752 18.353 19.000 0.176 0.000 0.822 464 A HN 0.390 nan 8.150 nan 0.000 0.444 465 K N 0.129 120.468 120.400 -0.102 0.000 2.097 465 K HA -0.132 4.188 4.320 0.001 0.000 0.206 465 K C 2.465 178.950 176.600 -0.192 0.000 1.049 465 K CA 1.646 57.864 56.287 -0.115 0.000 0.933 465 K CB -0.227 32.236 32.500 -0.061 0.000 0.717 465 K HN 0.717 nan 8.250 nan 0.000 0.442 466 S N 0.700 116.248 115.700 -0.253 0.000 2.387 466 S HA -0.016 4.454 4.470 0.001 0.000 0.226 466 S C 1.772 176.128 174.600 -0.408 0.000 1.026 466 S CA 0.663 58.693 58.200 -0.282 0.000 0.972 466 S CB 0.007 63.055 63.200 -0.253 0.000 0.814 466 S HN 0.039 nan 8.310 nan 0.000 0.477 467 K N 1.420 121.414 120.400 -0.676 0.000 2.525 467 K HA 0.150 4.470 4.320 0.001 0.000 0.192 467 K C 1.057 177.237 176.600 -0.700 0.000 1.029 467 K CA 0.578 56.370 56.287 -0.825 0.000 1.029 467 K CB -0.676 31.022 32.500 -1.336 0.000 0.814 467 K HN 0.666 nan 8.250 nan 0.000 0.503 468 G N 1.619 110.137 108.800 -0.470 0.000 2.298 468 G HA2 -0.258 3.702 3.960 0.001 0.000 0.287 468 G HA3 -0.258 3.702 3.960 0.001 0.000 0.287 468 G C 0.212 175.062 174.900 -0.084 0.000 1.075 468 G CA 0.247 45.212 45.100 -0.224 0.000 0.960 468 G HN 0.215 nan 8.290 nan 0.000 0.502 469 Y N -1.030 119.221 120.300 -0.083 0.000 2.353 469 Y HA 0.356 4.906 4.550 0.001 0.000 0.294 469 Y C 1.805 177.667 175.900 -0.064 0.000 1.135 469 Y CA 0.214 58.267 58.100 -0.079 0.000 1.176 469 Y CB -0.271 38.127 38.460 -0.104 0.000 1.124 469 Y HN 0.713 nan 8.280 nan 0.000 0.537 470 V N -0.893 119.079 119.914 0.096 0.000 2.715 470 V HA 0.562 4.682 4.120 0.001 0.000 0.310 470 V C -0.424 175.665 176.094 -0.009 0.000 1.054 470 V CA -1.181 61.138 62.300 0.031 0.000 0.928 470 V CB 1.932 33.770 31.823 0.025 0.000 1.007 470 V HN 0.149 nan 8.190 nan 0.000 0.437 471 Q N 1.011 120.798 119.800 -0.022 0.000 2.547 471 Q HA 0.475 4.815 4.340 0.001 0.000 0.181 471 Q C -0.452 175.520 176.000 -0.047 0.000 1.005 471 Q CA -0.823 54.959 55.803 -0.035 0.000 1.005 471 Q CB 0.952 29.671 28.738 -0.032 0.000 1.574 471 Q HN 0.831 nan 8.270 nan 0.000 0.499 472 T N 0.655 115.179 114.554 -0.049 0.000 2.723 472 T HA 0.408 4.759 4.350 0.001 0.000 0.297 472 T C 0.497 175.150 174.700 -0.078 0.000 0.925 472 T CA 0.517 62.583 62.100 -0.057 0.000 1.030 472 T CB 0.194 69.034 68.868 -0.046 0.000 0.905 472 T HN 0.870 nan 8.240 nan 0.000 0.502 473 G N 3.195 111.929 108.800 -0.111 0.000 2.154 473 G HA2 -0.147 3.814 3.960 0.001 0.000 0.186 473 G HA3 -0.147 3.814 3.960 0.001 0.000 0.186 473 G C -0.337 174.409 174.900 -0.257 0.000 1.000 473 G CA -0.701 44.297 45.100 -0.169 0.000 0.664 473 G HN 0.608 nan 8.290 nan 0.000 0.513 474 D N -0.569 119.706 120.400 -0.207 0.000 2.332 474 D HA 0.605 5.245 4.640 0.001 0.000 0.252 474 D C -0.056 176.094 176.300 -0.251 0.000 1.050 474 D CA -0.150 53.725 54.000 -0.209 0.000 0.970 474 D CB 0.609 41.365 40.800 -0.073 0.000 1.141 474 D HN 0.089 nan 8.370 nan 0.000 0.485 475 Y N -0.049 120.236 120.300 -0.024 0.000 2.308 475 Y HA 0.345 4.895 4.550 0.001 0.000 0.329 475 Y C 0.333 176.209 175.900 -0.039 0.000 1.111 475 Y CA -0.648 57.433 58.100 -0.032 0.000 1.179 475 Y CB 1.367 39.803 38.460 -0.039 0.000 1.201 475 Y HN 0.189 nan 8.280 nan 0.000 0.483 476 C N 4.346 123.732 119.300 0.144 0.000 2.482 476 C HA 0.826 5.286 4.460 0.001 0.000 0.317 476 C C -1.079 173.937 174.990 0.043 0.000 1.197 476 C CA -0.645 58.410 59.018 0.061 0.000 1.432 476 C CB -0.227 27.538 27.740 0.042 0.000 2.062 476 C HN 0.622 nan 8.230 nan 0.000 0.471 477 V N 6.373 126.287 119.914 -0.001 0.000 2.394 477 V HA 0.590 4.710 4.120 0.001 0.000 0.282 477 V C -0.165 175.921 176.094 -0.015 0.000 1.031 477 V CA -0.393 61.893 62.300 -0.023 0.000 0.881 477 V CB 1.411 33.194 31.823 -0.066 0.000 0.982 477 V HN 0.708 nan 8.190 nan 0.000 0.451 478 V N 6.440 126.351 119.914 -0.004 0.000 2.444 478 V HA 0.550 4.670 4.120 0.001 0.000 0.294 478 V C -0.326 175.769 176.094 0.001 0.000 1.022 478 V CA -0.334 61.981 62.300 0.025 0.000 0.850 478 V CB 1.658 33.522 31.823 0.067 0.000 0.992 478 V HN 0.719 nan 8.190 nan 0.000 0.426 479 I N 5.649 126.224 120.570 0.008 0.000 2.474 479 I HA 0.803 4.974 4.170 0.001 0.000 0.294 479 I C -0.253 175.877 176.117 0.021 0.000 1.005 479 I CA -0.327 60.940 61.300 -0.055 0.000 1.113 479 I CB 1.874 39.852 38.000 -0.037 0.000 1.289 479 I HN 1.005 nan 8.210 nan 0.000 0.436 489 A N 1.650 124.565 122.820 0.158 0.000 2.302 489 A HA 0.481 4.801 4.320 0.001 0.000 0.295 489 A C -0.110 177.509 177.584 0.058 0.000 1.235 489 A CA -0.009 52.056 52.037 0.047 0.000 0.876 489 A CB -1.052 17.980 19.000 0.054 0.000 1.133 489 A HN 0.959 nan 8.150 nan 0.000 0.533 490 N N 1.379 120.037 118.700 -0.070 0.000 2.232 490 N HA 0.155 4.896 4.740 0.001 0.000 0.240 490 N C -0.320 175.131 175.510 -0.099 0.000 1.307 490 N CA -0.361 52.665 53.050 -0.040 0.000 0.859 490 N CB 0.458 38.915 38.487 -0.049 0.000 1.260 490 N HN 0.635 nan 8.380 nan 0.000 0.501 491 Q N 1.079 120.771 119.800 -0.180 0.000 2.289 491 Q HA 0.318 4.659 4.340 0.001 0.000 0.270 491 Q C -1.855 173.961 176.000 -0.307 0.000 1.038 491 Q CA -0.523 55.132 55.803 -0.246 0.000 0.812 491 Q CB 2.513 31.058 28.738 -0.322 0.000 1.300 491 Q HN 0.132 nan 8.270 nan 0.000 0.427 492 T N 3.110 117.544 114.554 -0.201 0.000 2.886 492 T HA 0.747 5.097 4.350 0.001 0.000 0.292 492 T C -1.422 173.211 174.700 -0.111 0.000 1.012 492 T CA -0.458 61.549 62.100 -0.155 0.000 0.982 492 T CB 1.072 69.879 68.868 -0.102 0.000 1.018 492 T HN 0.698 nan 8.240 nan 0.000 0.451 493 R N 3.280 123.733 120.500 -0.080 0.000 2.673 493 R HA 0.639 4.980 4.340 0.001 0.000 0.281 493 R C -0.977 175.311 176.300 -0.019 0.000 0.991 493 R CA -0.790 55.287 56.100 -0.038 0.000 0.896 493 R CB 2.132 32.427 30.300 -0.009 0.000 1.201 493 R HN 0.552 nan 8.270 nan 0.000 0.457 494 I N 4.436 124.999 120.570 -0.012 0.000 2.355 494 I HA 0.336 4.507 4.170 0.001 0.000 0.288 494 I C -0.789 175.370 176.117 0.070 0.000 0.999 494 I CA -0.929 60.377 61.300 0.011 0.000 1.163 494 I CB 1.179 39.150 38.000 -0.049 0.000 1.316 494 I HN 0.390 nan 8.210 nan 0.000 0.454 495 L N 5.127 126.411 121.223 0.102 0.000 2.354 495 L HA 0.728 5.068 4.340 0.001 0.000 0.264 495 L C -0.957 175.977 176.870 0.108 0.000 1.008 495 L CA -0.838 54.060 54.840 0.097 0.000 0.819 495 L CB 1.012 43.099 42.059 0.047 0.000 1.339 495 L HN 0.257 nan 8.230 nan 0.000 0.420 496 L N 2.253 123.503 121.223 0.044 0.000 2.418 496 L HA 0.662 5.002 4.340 0.001 0.000 0.265 496 L C 0.043 176.882 176.870 -0.052 0.000 1.143 496 L CA -0.079 54.720 54.840 -0.067 0.000 0.809 496 L CB 1.626 43.629 42.059 -0.094 0.000 1.124 496 L HN 0.654 nan 8.230 nan 0.000 0.456 497 V N -0.985 118.881 119.914 -0.080 0.000 2.513 497 V HA 0.614 4.734 4.120 0.001 0.000 0.299 497 V C -0.133 175.929 176.094 -0.053 0.000 1.035 497 V CA -0.852 61.418 62.300 -0.050 0.000 0.889 497 V CB 1.319 33.119 31.823 -0.038 0.000 0.988 497 V HN 0.774 nan 8.190 nan 0.000 0.440 498 E N 0.000 120.178 120.200 -0.037 0.000 2.725 498 E HA 0.000 4.350 4.350 0.001 0.000 0.291 498 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 498 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440