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 3ktx_1_B 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 AXXXXXXYAN 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 0.000 174.642 174.600 0.070 0.000 1.055 1 S CA 0.000 58.227 58.200 0.045 0.000 1.107 1 S CB 0.000 63.238 63.200 0.064 0.000 0.593 2 Q N 1.907 121.732 119.800 0.043 0.000 2.135 2 Q HA 0.038 4.373 4.340 -0.008 0.000 0.204 2 Q C 1.815 177.852 176.000 0.062 0.000 0.981 2 Q CA 2.125 57.966 55.803 0.063 0.000 0.856 2 Q CB -0.502 28.239 28.738 0.006 0.000 0.902 2 Q HN 0.708 nan 8.270 nan 0.000 0.425 3 L N -0.592 120.646 121.223 0.023 0.000 1.994 3 L HA -0.163 4.172 4.340 -0.008 0.000 0.208 3 L C 2.092 178.977 176.870 0.025 0.000 1.071 3 L CA 1.678 56.522 54.840 0.007 0.000 0.745 3 L CB -0.575 41.480 42.059 -0.005 0.000 0.892 3 L HN 0.323 nan 8.230 nan 0.000 0.431 4 A N -1.223 121.624 122.820 0.045 0.000 1.933 4 A HA -0.322 3.993 4.320 -0.008 0.000 0.218 4 A C 2.061 179.690 177.584 0.075 0.000 1.175 4 A CA 1.916 53.982 52.037 0.049 0.000 0.628 4 A CB -0.991 18.041 19.000 0.053 0.000 0.814 4 A HN 0.701 nan 8.150 nan 0.000 0.444 5 H N 0.653 119.731 119.070 0.013 0.000 2.387 5 H HA -0.084 4.467 4.556 -0.008 0.000 0.299 5 H C 1.915 177.248 175.328 0.009 0.000 1.090 5 H CA 1.872 57.935 56.048 0.024 0.000 1.332 5 H CB -0.101 29.692 29.762 0.051 0.000 1.386 5 H HN 0.418 nan 8.280 nan 0.000 0.516 6 N N 0.359 119.059 118.700 0.001 0.000 2.192 6 N HA -0.150 4.585 4.740 -0.008 0.000 0.188 6 N C 1.954 177.410 175.510 -0.090 0.000 1.013 6 N CA 1.189 54.198 53.050 -0.068 0.000 0.863 6 N CB -0.333 38.123 38.487 -0.052 0.000 0.990 6 N HN 0.428 nan 8.380 nan 0.000 0.430 7 L N 0.420 121.604 121.223 -0.064 0.000 2.201 7 L HA -0.094 4.242 4.340 -0.008 0.000 0.212 7 L C 2.032 178.863 176.870 -0.066 0.000 1.105 7 L CA 1.414 56.224 54.840 -0.050 0.000 0.775 7 L CB -0.730 41.313 42.059 -0.027 0.000 0.913 7 L HN 0.321 nan 8.230 nan 0.000 0.440 8 T N -3.230 111.258 114.554 -0.110 0.000 3.107 8 T HA 0.225 4.570 4.350 -0.008 0.000 0.249 8 T C 0.675 175.297 174.700 -0.130 0.000 1.096 8 T CA -0.201 61.832 62.100 -0.110 0.000 1.012 8 T CB -0.133 68.655 68.868 -0.133 0.000 0.977 8 T HN 0.022 nan 8.240 nan 0.000 0.527 9 L N 1.568 122.700 121.223 -0.151 0.000 2.399 9 L HA 0.607 4.942 4.340 -0.008 0.000 0.266 9 L C 0.305 177.125 176.870 -0.084 0.000 1.114 9 L CA -0.751 54.010 54.840 -0.132 0.000 0.804 9 L CB 1.435 43.413 42.059 -0.136 0.000 1.146 9 L HN 0.127 nan 8.230 nan 0.000 0.451 10 S N 0.906 116.561 115.700 -0.076 0.000 2.614 10 S HA 0.378 4.843 4.470 -0.008 0.000 0.288 10 S C 0.574 175.058 174.600 -0.193 0.000 1.137 10 S CA -0.819 57.324 58.200 -0.095 0.000 0.992 10 S CB 1.175 64.386 63.200 0.020 0.000 1.026 10 S HN 0.547 nan 8.310 nan 0.000 0.486 11 I N 1.408 121.723 120.570 -0.425 0.000 3.083 11 I HA 0.141 4.306 4.170 -0.008 0.000 0.273 11 I C 0.426 176.234 176.117 -0.514 0.000 1.297 11 I CA 1.040 62.053 61.300 -0.478 0.000 1.452 11 I CB -0.449 37.215 38.000 -0.559 0.000 1.078 11 I HN 0.469 nan 8.210 nan 0.000 0.484 12 F N 0.871 120.831 119.950 0.017 0.000 2.765 12 F HA 0.277 4.799 4.527 -0.008 0.000 0.302 12 F C 0.753 176.563 175.800 0.016 0.000 1.111 12 F CA -0.693 57.316 58.000 0.016 0.000 1.359 12 F CB -0.809 38.198 39.000 0.012 0.000 1.097 12 F HN 0.009 nan 8.300 nan 0.000 0.577 13 D N 1.843 122.296 120.400 0.087 0.000 2.344 13 D HA 0.180 4.815 4.640 -0.008 0.000 0.244 13 D C -1.937 174.397 176.300 0.057 0.000 1.134 13 D CA -1.225 52.817 54.000 0.070 0.000 0.930 13 D CB 0.300 41.124 40.800 0.039 0.000 1.175 13 D HN -0.026 nan 8.370 nan 0.000 0.437 14 P HA 0.074 nan 4.420 nan 0.000 0.272 14 P C -0.316 177.007 177.300 0.038 0.000 1.223 14 P CA -0.582 62.547 63.100 0.049 0.000 0.784 14 P CB 0.374 32.104 31.700 0.050 0.000 0.923 15 V N -0.815 119.117 119.914 0.030 0.000 3.096 15 V HA 0.482 4.597 4.120 -0.008 0.000 0.306 15 V C 0.623 176.725 176.094 0.014 0.000 1.088 15 V CA -1.001 61.307 62.300 0.014 0.000 1.129 15 V CB -0.680 31.145 31.823 0.003 0.000 1.014 15 V HN 0.774 nan 8.190 nan 0.000 0.486 16 A N 2.596 125.406 122.820 -0.018 0.000 2.577 16 A HA 0.079 4.394 4.320 -0.008 0.000 0.233 16 A C 1.138 178.737 177.584 0.024 0.000 1.076 16 A CA 0.527 52.550 52.037 -0.025 0.000 0.767 16 A CB -0.664 18.218 19.000 -0.196 0.000 1.017 16 A HN 1.258 nan 8.150 nan 0.000 0.511 17 N N -0.497 118.283 118.700 0.133 0.000 2.383 17 N HA 0.220 4.955 4.740 -0.008 0.000 0.192 17 N C -0.344 175.368 175.510 0.338 0.000 1.141 17 N CA 0.248 53.427 53.050 0.214 0.000 0.851 17 N CB -0.109 38.522 38.487 0.241 0.000 0.976 17 N HN 0.758 nan 8.380 nan 0.000 0.465 18 Y N -2.033 118.301 120.300 0.057 0.000 2.581 18 Y HA 0.494 5.038 4.550 -0.009 0.000 0.337 18 Y C -1.285 174.626 175.900 0.017 0.000 1.108 18 Y CA -1.704 56.429 58.100 0.055 0.000 1.033 18 Y CB 1.115 39.525 38.460 -0.084 0.000 1.318 18 Y HN -0.177 nan 8.280 nan 0.000 0.459 19 R N 2.015 122.503 120.500 -0.019 0.000 2.387 19 R HA 0.785 5.120 4.340 -0.008 0.000 0.314 19 R C -0.368 175.907 176.300 -0.041 0.000 0.958 19 R CA 0.065 56.083 56.100 -0.137 0.000 0.846 19 R CB 1.782 32.059 30.300 -0.039 0.000 1.147 19 R HN 1.040 nan 8.270 nan 0.000 0.447 20 A N 4.206 126.946 122.820 -0.133 0.000 1.911 20 A HA 0.258 4.573 4.320 -0.008 0.000 0.212 20 A C 0.905 178.482 177.584 -0.012 0.000 1.189 20 A CA 0.766 52.812 52.037 0.015 0.000 0.639 20 A CB -0.261 18.730 19.000 -0.016 0.000 0.839 20 A HN 0.792 nan 8.150 nan 0.000 0.449 21 A N 0.469 123.249 122.820 -0.067 0.000 2.466 21 A HA 0.501 4.816 4.320 -0.008 0.000 0.238 21 A C 0.205 177.776 177.584 -0.023 0.000 1.074 21 A CA -0.123 51.879 52.037 -0.058 0.000 0.774 21 A CB 0.151 19.094 19.000 -0.094 0.000 1.015 21 A HN 0.387 nan 8.150 nan 0.000 0.498 22 R N 0.373 120.864 120.500 -0.014 0.000 2.637 22 R HA 0.585 4.920 4.340 -0.008 0.000 0.291 22 R C -1.231 175.073 176.300 0.006 0.000 0.963 22 R CA -0.482 55.623 56.100 0.009 0.000 0.901 22 R CB 1.306 31.620 30.300 0.024 0.000 1.160 22 R HN 0.663 nan 8.270 nan 0.000 0.457 23 I N 3.576 124.159 120.570 0.021 0.000 2.378 23 I HA 0.396 4.561 4.170 -0.008 0.000 0.291 23 I C 0.060 176.203 176.117 0.045 0.000 0.992 23 I CA -0.520 60.793 61.300 0.022 0.000 1.154 23 I CB 1.406 39.418 38.000 0.020 0.000 1.315 23 I HN 0.309 nan 8.210 nan 0.000 0.448 24 I N 5.693 126.295 120.570 0.054 0.000 2.377 24 I HA 0.384 4.549 4.170 -0.008 0.000 0.293 24 I C -0.697 175.472 176.117 0.086 0.000 0.987 24 I CA -0.367 60.988 61.300 0.093 0.000 1.185 24 I CB 1.399 39.482 38.000 0.138 0.000 1.341 24 I HN 0.529 nan 8.210 nan 0.000 0.455 25 C N 3.531 122.884 119.300 0.089 0.000 2.455 25 C HA 0.480 4.935 4.460 -0.008 0.000 0.320 25 C C 0.425 175.474 174.990 0.098 0.000 1.226 25 C CA -0.679 58.389 59.018 0.082 0.000 1.569 25 C CB 1.350 29.129 27.740 0.066 0.000 2.200 25 C HN 0.669 nan 8.230 nan 0.000 0.491 26 T N 4.571 119.187 114.554 0.105 0.000 2.794 26 T HA 0.337 4.682 4.350 -0.008 0.000 0.296 26 T C 0.270 175.042 174.700 0.120 0.000 0.949 26 T CA -0.137 62.038 62.100 0.125 0.000 1.101 26 T CB 0.110 69.058 68.868 0.133 0.000 0.905 26 T HN 0.357 nan 8.240 nan 0.000 0.516 27 I N 3.196 123.849 120.570 0.137 0.000 2.428 27 I HA 0.590 4.755 4.170 -0.008 0.000 0.289 27 I C 0.983 177.215 176.117 0.192 0.000 1.019 27 I CA -0.115 61.266 61.300 0.135 0.000 1.351 27 I CB 0.540 38.608 38.000 0.113 0.000 1.412 27 I HN 0.815 nan 8.210 nan 0.000 0.513 28 G N 6.204 115.106 108.800 0.170 0.000 2.846 28 G HA2 0.478 4.433 3.960 -0.008 0.000 0.299 28 G HA3 0.478 4.433 3.960 -0.008 0.000 0.299 28 G C -2.604 172.410 174.900 0.190 0.000 1.242 28 G CA -0.362 44.873 45.100 0.225 0.000 0.800 28 G HN 0.278 nan 8.290 nan 0.000 0.538 29 P HA 0.041 nan 4.420 nan 0.000 0.220 29 P C 1.954 179.299 177.300 0.075 0.000 1.148 29 P CA 1.467 64.641 63.100 0.124 0.000 0.803 29 P CB 0.248 31.995 31.700 0.078 0.000 0.782 30 S N -1.314 114.423 115.700 0.062 0.000 2.442 30 S HA -0.077 4.388 4.470 -0.008 0.000 0.236 30 S C 1.433 176.056 174.600 0.039 0.000 1.007 30 S CA 1.819 60.043 58.200 0.039 0.000 0.965 30 S CB -0.841 62.377 63.200 0.029 0.000 0.773 30 S HN 0.370 nan 8.310 nan 0.000 0.504 31 T N -2.168 112.418 114.554 0.053 0.000 3.058 31 T HA 0.280 4.625 4.350 -0.008 0.000 0.278 31 T C 1.042 175.762 174.700 0.033 0.000 0.974 31 T CA -0.355 61.771 62.100 0.043 0.000 0.893 31 T CB 0.121 69.020 68.868 0.051 0.000 1.138 31 T HN 0.185 nan 8.240 nan 0.000 0.529 32 Q N 2.262 122.080 119.800 0.028 0.000 2.369 32 Q HA 0.056 4.391 4.340 -0.008 0.000 0.206 32 Q C 0.940 176.925 176.000 -0.025 0.000 0.963 32 Q CA 0.468 56.263 55.803 -0.014 0.000 0.894 32 Q CB 0.094 28.797 28.738 -0.059 0.000 0.965 32 Q HN 0.684 nan 8.270 nan 0.000 0.475 33 S N -1.117 114.579 115.700 -0.006 0.000 2.592 33 S HA 0.053 4.518 4.470 -0.008 0.000 0.271 33 S C 1.180 175.776 174.600 -0.006 0.000 1.326 33 S CA -0.178 58.017 58.200 -0.009 0.000 1.024 33 S CB 1.536 64.736 63.200 0.000 0.000 0.921 33 S HN 0.202 nan 8.310 nan 0.000 0.527 34 V N 1.330 121.239 119.914 -0.008 0.000 2.324 34 V HA -0.178 3.937 4.120 -0.008 0.000 0.250 34 V C 2.200 178.295 176.094 0.002 0.000 1.060 34 V CA 2.352 64.649 62.300 -0.005 0.000 1.042 34 V CB -1.018 30.801 31.823 -0.007 0.000 0.650 34 V HN 0.907 nan 8.190 nan 0.000 0.450 35 E N 0.695 120.898 120.200 0.004 0.000 2.106 35 E HA -0.085 4.260 4.350 -0.008 0.000 0.192 35 E C 2.342 178.949 176.600 0.012 0.000 0.984 35 E CA 1.577 57.982 56.400 0.008 0.000 0.806 35 E CB -0.626 29.078 29.700 0.008 0.000 0.750 35 E HN 0.773 nan 8.360 nan 0.000 0.458 36 A N 0.902 123.730 122.820 0.012 0.000 1.968 36 A HA -0.043 4.272 4.320 -0.008 0.000 0.217 36 A C 2.340 179.936 177.584 0.021 0.000 1.169 36 A CA 0.608 52.656 52.037 0.018 0.000 0.638 36 A CB -0.514 18.497 19.000 0.019 0.000 0.812 36 A HN 0.145 nan 8.150 nan 0.000 0.446 37 L N -0.412 120.821 121.223 0.016 0.000 2.093 37 L HA -0.188 4.147 4.340 -0.008 0.000 0.208 37 L C 2.524 179.406 176.870 0.019 0.000 1.085 37 L CA 1.441 56.291 54.840 0.018 0.000 0.755 37 L CB -0.356 41.709 42.059 0.010 0.000 0.904 37 L HN 0.340 nan 8.230 nan 0.000 0.435 38 K N -0.088 120.322 120.400 0.016 0.000 2.057 38 K HA -0.114 4.201 4.320 -0.008 0.000 0.207 38 K C 2.149 178.764 176.600 0.024 0.000 1.049 38 K CA 1.388 57.685 56.287 0.018 0.000 0.931 38 K CB -0.550 31.959 32.500 0.014 0.000 0.714 38 K HN 0.398 nan 8.250 nan 0.000 0.440 39 G N 1.845 110.660 108.800 0.025 0.000 2.418 39 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.217 39 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.217 39 G C 1.449 176.371 174.900 0.036 0.000 1.158 39 G CA 0.428 45.546 45.100 0.030 0.000 0.771 39 G HN 0.026 nan 8.290 nan 0.000 0.545 40 L N 0.791 122.036 121.223 0.036 0.000 2.012 40 L HA -0.024 4.311 4.340 -0.008 0.000 0.210 40 L C 2.920 179.814 176.870 0.040 0.000 1.073 40 L CA 1.137 56.001 54.840 0.040 0.000 0.748 40 L CB -0.956 41.127 42.059 0.040 0.000 0.891 40 L HN 0.247 nan 8.230 nan 0.000 0.431 41 I N -1.001 119.590 120.570 0.035 0.000 2.127 41 I HA -0.380 3.786 4.170 -0.008 0.000 0.241 41 I C 2.499 178.640 176.117 0.040 0.000 1.075 41 I CA 1.335 62.657 61.300 0.036 0.000 1.334 41 I CB -0.351 37.667 38.000 0.031 0.000 1.040 41 I HN 0.357 nan 8.210 nan 0.000 0.405 42 Q N 0.137 119.959 119.800 0.037 0.000 2.170 42 Q HA -0.146 4.189 4.340 -0.008 0.000 0.203 42 Q C 2.239 178.265 176.000 0.042 0.000 0.976 42 Q CA 1.654 57.480 55.803 0.039 0.000 0.858 42 Q CB -0.147 28.611 28.738 0.033 0.000 0.907 42 Q HN 0.422 nan 8.270 nan 0.000 0.433 43 S N -0.995 114.731 115.700 0.044 0.000 2.489 43 S HA 0.075 4.540 4.470 -0.008 0.000 0.228 43 S C 1.228 175.858 174.600 0.050 0.000 0.995 43 S CA 0.798 59.027 58.200 0.049 0.000 0.934 43 S CB 0.491 63.723 63.200 0.053 0.000 0.771 43 S HN 0.653 nan 8.310 nan 0.000 0.522 44 G N 1.021 109.850 108.800 0.048 0.000 2.321 44 G HA2 -0.157 3.798 3.960 -0.008 0.000 0.174 44 G HA3 -0.157 3.798 3.960 -0.008 0.000 0.174 44 G C -0.024 174.903 174.900 0.045 0.000 1.008 44 G CA -0.256 44.873 45.100 0.048 0.000 0.739 44 G HN 0.400 nan 8.290 nan 0.000 0.502 45 M N 1.488 121.115 119.600 0.045 0.000 2.219 45 M HA 0.584 5.059 4.480 -0.008 0.000 0.353 45 M C 0.993 177.320 176.300 0.046 0.000 1.304 45 M CA 0.638 55.965 55.300 0.045 0.000 1.115 45 M CB 0.980 33.606 32.600 0.045 0.000 1.664 45 M HN -0.043 nan 8.290 nan 0.000 0.459 46 S N 3.204 118.932 115.700 0.047 0.000 2.514 46 S HA 0.238 4.703 4.470 -0.008 0.000 0.223 46 S C -0.164 174.462 174.600 0.043 0.000 1.046 46 S CA -0.297 57.931 58.200 0.046 0.000 0.914 46 S CB 0.593 63.823 63.200 0.049 0.000 0.807 46 S HN 0.637 nan 8.310 nan 0.000 0.497 47 V N 1.688 121.634 119.914 0.053 0.000 2.638 47 V HA 0.745 4.860 4.120 -0.008 0.000 0.306 47 V C -0.639 175.486 176.094 0.053 0.000 1.052 47 V CA -1.172 61.161 62.300 0.055 0.000 0.885 47 V CB 1.453 33.338 31.823 0.103 0.000 0.999 47 V HN 0.243 nan 8.190 nan 0.000 0.424 48 A N 4.734 127.569 122.820 0.024 0.000 2.252 48 A HA 0.673 4.988 4.320 -0.008 0.000 0.309 48 A C 0.091 177.680 177.584 0.008 0.000 1.285 48 A CA -0.454 51.600 52.037 0.028 0.000 0.900 48 A CB 0.254 19.266 19.000 0.019 0.000 1.157 48 A HN 0.852 nan 8.150 nan 0.000 0.536 49 R N 3.617 124.146 120.500 0.050 0.000 2.254 49 R HA 0.534 4.869 4.340 -0.008 0.000 0.318 49 R C -0.858 175.494 176.300 0.086 0.000 1.031 49 R CA -0.318 55.799 56.100 0.028 0.000 0.905 49 R CB 0.529 30.920 30.300 0.151 0.000 1.050 49 R HN 0.768 nan 8.270 nan 0.000 0.456 50 M N 3.933 123.574 119.600 0.069 0.000 2.080 50 M HA 0.151 4.626 4.480 -0.008 0.000 0.350 50 M C -0.174 176.257 176.300 0.219 0.000 1.173 50 M CA -0.616 54.808 55.300 0.208 0.000 1.052 50 M CB 1.283 34.041 32.600 0.263 0.000 1.577 50 M HN 0.442 nan 8.290 nan 0.000 0.455 51 N N 2.784 121.646 118.700 0.270 0.000 2.439 51 N HA 0.133 4.868 4.740 -0.008 0.000 0.243 51 N C -0.356 175.295 175.510 0.234 0.000 1.088 51 N CA -0.074 53.108 53.050 0.220 0.000 0.940 51 N CB 0.234 38.826 38.487 0.174 0.000 1.180 51 N HN 0.451 nan 8.380 nan 0.000 0.505 52 F N 1.339 121.222 119.950 -0.111 0.000 2.816 52 F HA 0.074 4.597 4.527 -0.008 0.000 0.302 52 F C 2.075 177.861 175.800 -0.024 0.000 1.178 52 F CA 0.158 58.105 58.000 -0.089 0.000 1.421 52 F CB -0.216 38.711 39.000 -0.122 0.000 1.114 52 F HN 0.451 nan 8.300 nan 0.000 0.573 53 S N -1.599 114.103 115.700 0.004 0.000 2.447 53 S HA -0.084 4.381 4.470 -0.008 0.000 0.233 53 S C 0.288 174.709 174.600 -0.298 0.000 1.006 53 S CA 0.850 58.926 58.200 -0.206 0.000 0.957 53 S CB -0.415 62.544 63.200 -0.401 0.000 0.773 53 S HN 0.455 nan 8.310 nan 0.000 0.507 54 H N -1.316 117.802 119.070 0.080 0.000 2.865 54 H HA 0.585 5.136 4.556 -0.008 0.000 0.372 54 H C 0.335 175.626 175.328 -0.062 0.000 1.173 54 H CA -0.380 55.658 56.048 -0.016 0.000 1.147 54 H CB 1.526 31.256 29.762 -0.053 0.000 1.805 54 H HN 0.238 nan 8.280 nan 0.000 0.553 55 G N 0.609 109.342 108.800 -0.111 0.000 2.755 55 G HA2 -0.104 3.851 3.960 -0.008 0.000 0.686 55 G HA3 -0.104 3.851 3.960 -0.008 0.000 0.686 55 G C -0.208 174.537 174.900 -0.259 0.000 1.427 55 G CA -0.345 44.514 45.100 -0.402 0.000 0.873 55 G HN 0.899 nan 8.290 nan 0.000 0.580 56 S N -0.706 114.850 115.700 -0.239 0.000 2.713 56 S HA 0.582 5.047 4.470 -0.008 0.000 0.283 56 S C 1.127 175.667 174.600 -0.101 0.000 1.161 56 S CA 0.288 58.397 58.200 -0.151 0.000 0.999 56 S CB 1.417 64.549 63.200 -0.113 0.000 1.039 56 S HN 0.773 nan 8.310 nan 0.000 0.548 57 H N 0.110 119.004 119.070 -0.293 0.000 2.353 57 H HA -0.141 4.410 4.556 -0.008 0.000 0.298 57 H C 2.120 177.310 175.328 -0.230 0.000 1.103 57 H CA 1.767 57.511 56.048 -0.506 0.000 1.293 57 H CB 0.090 29.340 29.762 -0.853 0.000 1.372 57 H HN 0.859 nan 8.280 nan 0.000 0.501 58 E N 0.594 120.799 120.200 0.007 0.000 2.077 58 E HA -0.234 4.111 4.350 -0.008 0.000 0.193 58 E C 1.984 178.600 176.600 0.028 0.000 0.989 58 E CA 0.985 57.411 56.400 0.043 0.000 0.800 58 E CB -0.135 29.580 29.700 0.026 0.000 0.746 58 E HN 0.484 nan 8.360 nan 0.000 0.452 59 Y N 0.897 121.106 120.300 -0.152 0.000 2.145 59 Y HA -0.263 4.282 4.550 -0.008 0.000 0.286 59 Y C 2.252 178.028 175.900 -0.206 0.000 1.145 59 Y CA 2.237 60.203 58.100 -0.223 0.000 1.148 59 Y CB -0.267 37.965 38.460 -0.379 0.000 0.981 59 Y HN 0.204 nan 8.280 nan 0.000 0.507 60 H N -0.690 118.388 119.070 0.014 0.000 2.389 60 H HA -0.135 4.416 4.556 -0.008 0.000 0.299 60 H C 2.124 177.530 175.328 0.131 0.000 1.081 60 H CA 1.573 57.647 56.048 0.042 0.000 1.345 60 H CB -0.455 29.338 29.762 0.052 0.000 1.393 60 H HN 0.384 nan 8.280 nan 0.000 0.520 61 Q N 0.783 120.772 119.800 0.315 0.000 2.077 61 Q HA -0.127 4.208 4.340 -0.008 0.000 0.206 61 Q C 2.123 178.164 176.000 0.069 0.000 0.989 61 Q CA 2.363 58.320 55.803 0.257 0.000 0.853 61 Q CB -0.362 28.550 28.738 0.290 0.000 0.907 61 Q HN 0.329 nan 8.270 nan 0.000 0.418 62 T N -0.432 114.104 114.554 -0.031 0.000 2.788 62 T HA -0.134 4.212 4.350 -0.008 0.000 0.268 62 T C 1.726 176.356 174.700 -0.116 0.000 1.044 62 T CA 1.660 63.702 62.100 -0.097 0.000 1.139 62 T CB -0.571 68.192 68.868 -0.175 0.000 0.867 62 T HN 0.402 nan 8.240 nan 0.000 0.454 63 T N 2.127 116.586 114.554 -0.158 0.000 2.708 63 T HA 0.008 4.353 4.350 -0.008 0.000 0.266 63 T C 1.969 176.661 174.700 -0.013 0.000 1.037 63 T CA 0.939 62.987 62.100 -0.087 0.000 1.146 63 T CB -0.426 68.428 68.868 -0.023 0.000 0.865 63 T HN 0.323 nan 8.240 nan 0.000 0.435 64 I N 1.542 122.126 120.570 0.024 0.000 2.163 64 I HA -0.229 3.936 4.170 -0.008 0.000 0.243 64 I C 2.392 178.500 176.117 -0.015 0.000 1.085 64 I CA 1.111 62.416 61.300 0.009 0.000 1.347 64 I CB -0.366 37.643 38.000 0.014 0.000 1.044 64 I HN 0.187 nan 8.210 nan 0.000 0.408 65 N N 0.861 119.553 118.700 -0.013 0.000 2.142 65 N HA -0.136 4.599 4.740 -0.008 0.000 0.186 65 N C 1.584 177.080 175.510 -0.024 0.000 1.023 65 N CA 1.181 54.219 53.050 -0.019 0.000 0.852 65 N CB -0.574 37.905 38.487 -0.013 0.000 0.998 65 N HN 0.315 nan 8.380 nan 0.000 0.424 66 N N 0.349 119.032 118.700 -0.029 0.000 2.216 66 N HA -0.030 4.705 4.740 -0.008 0.000 0.183 66 N C 1.822 177.320 175.510 -0.020 0.000 1.017 66 N CA 0.307 53.341 53.050 -0.026 0.000 0.861 66 N CB -0.415 38.050 38.487 -0.036 0.000 0.986 66 N HN -0.007 nan 8.380 nan 0.000 0.428 67 V N 1.461 121.364 119.914 -0.018 0.000 2.255 67 V HA -0.232 3.883 4.120 -0.008 0.000 0.247 67 V C 2.266 178.348 176.094 -0.020 0.000 1.051 67 V CA 1.618 63.910 62.300 -0.014 0.000 1.018 67 V CB -0.356 31.460 31.823 -0.012 0.000 0.641 67 V HN 0.267 nan 8.190 nan 0.000 0.445 68 R N -0.387 120.097 120.500 -0.027 0.000 2.091 68 R HA -0.260 4.075 4.340 -0.008 0.000 0.238 68 R C 2.399 178.682 176.300 -0.029 0.000 1.136 68 R CA 2.010 58.089 56.100 -0.035 0.000 0.959 68 R CB -0.389 29.885 30.300 -0.042 0.000 0.856 68 R HN 0.510 nan 8.270 nan 0.000 0.437 69 Q N 0.529 120.316 119.800 -0.023 0.000 2.046 69 Q HA -0.082 4.253 4.340 -0.008 0.000 0.200 69 Q C 1.966 177.958 176.000 -0.013 0.000 0.975 69 Q CA 1.947 57.740 55.803 -0.018 0.000 0.836 69 Q CB -0.221 28.507 28.738 -0.016 0.000 0.896 69 Q HN 0.336 nan 8.270 nan 0.000 0.428 70 A N 0.434 123.248 122.820 -0.010 0.000 1.877 70 A HA -0.075 4.240 4.320 -0.008 0.000 0.216 70 A C 2.318 179.900 177.584 -0.002 0.000 1.186 70 A CA 1.962 53.997 52.037 -0.003 0.000 0.620 70 A CB -1.287 17.713 19.000 0.000 0.000 0.822 70 A HN 0.545 nan 8.150 nan 0.000 0.443 71 A N -0.191 122.625 122.820 -0.007 0.000 1.902 71 A HA 0.154 4.469 4.320 -0.008 0.000 0.217 71 A C 2.505 180.083 177.584 -0.010 0.000 1.181 71 A CA 2.135 54.167 52.037 -0.008 0.000 0.623 71 A CB -1.020 17.970 19.000 -0.018 0.000 0.818 71 A HN 1.088 nan 8.150 nan 0.000 0.443 72 A N -0.335 122.475 122.820 -0.018 0.000 1.933 72 A HA -0.165 4.150 4.320 -0.008 0.000 0.218 72 A C 1.909 179.488 177.584 -0.008 0.000 1.175 72 A CA 1.653 53.679 52.037 -0.019 0.000 0.628 72 A CB -0.473 18.512 19.000 -0.025 0.000 0.814 72 A HN 0.640 nan 8.150 nan 0.000 0.444 73 E N -0.497 119.701 120.200 -0.004 0.000 2.208 73 E HA -0.004 4.341 4.350 -0.008 0.000 0.193 73 E C 1.449 178.052 176.600 0.006 0.000 0.988 73 E CA 0.610 57.010 56.400 0.000 0.000 0.828 73 E CB -0.116 29.584 29.700 0.001 0.000 0.763 73 E HN 0.613 nan 8.360 nan 0.000 0.478 74 L N -0.431 120.798 121.223 0.009 0.000 2.592 74 L HA 0.178 4.513 4.340 -0.008 0.000 0.227 74 L C 1.053 177.937 176.870 0.023 0.000 1.127 74 L CA 0.136 54.986 54.840 0.017 0.000 0.884 74 L CB 0.074 42.145 42.059 0.020 0.000 1.065 74 L HN 0.176 nan 8.230 nan 0.000 0.457 75 G N 1.608 110.418 108.800 0.017 0.000 2.314 75 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.292 75 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.292 75 G C -0.029 174.891 174.900 0.033 0.000 1.059 75 G CA 0.438 45.553 45.100 0.024 0.000 0.982 75 G HN 0.306 nan 8.290 nan 0.000 0.505 76 V N -4.044 115.882 119.914 0.019 0.000 3.160 76 V HA 0.867 4.982 4.120 -0.008 0.000 0.310 76 V C -0.411 175.680 176.094 -0.004 0.000 1.181 76 V CA -1.878 60.437 62.300 0.025 0.000 1.047 76 V CB 2.278 34.124 31.823 0.039 0.000 1.068 76 V HN 0.172 nan 8.190 nan 0.000 0.441 77 N N 1.654 120.349 118.700 -0.008 0.000 2.372 77 N HA 0.646 5.381 4.740 -0.008 0.000 0.285 77 N C -1.412 174.088 175.510 -0.016 0.000 1.008 77 N CA -0.311 52.719 53.050 -0.033 0.000 0.880 77 N CB 2.050 40.507 38.487 -0.051 0.000 1.239 77 N HN 0.615 nan 8.380 nan 0.000 0.484 78 I N 1.264 121.821 120.570 -0.023 0.000 2.465 78 I HA 0.384 4.549 4.170 -0.008 0.000 0.291 78 I C 0.457 176.561 176.117 -0.021 0.000 1.014 78 I CA -0.935 60.359 61.300 -0.009 0.000 1.093 78 I CB 1.437 39.435 38.000 -0.003 0.000 1.267 78 I HN 0.397 nan 8.210 nan 0.000 0.431 79 A N 7.217 130.031 122.820 -0.011 0.000 2.351 79 A HA 0.657 4.972 4.320 -0.008 0.000 0.257 79 A C -0.215 177.342 177.584 -0.045 0.000 1.087 79 A CA -0.142 51.879 52.037 -0.027 0.000 0.798 79 A CB 0.318 19.313 19.000 -0.007 0.000 1.033 79 A HN 0.631 nan 8.150 nan 0.000 0.488 80 I N 1.320 121.842 120.570 -0.080 0.000 2.389 80 I HA 0.510 4.675 4.170 -0.008 0.000 0.288 80 I C 0.357 176.356 176.117 -0.196 0.000 0.999 80 I CA -0.109 61.126 61.300 -0.109 0.000 1.129 80 I CB 1.800 39.745 38.000 -0.091 0.000 1.288 80 I HN 0.687 nan 8.210 nan 0.000 0.444 81 A N 7.283 129.930 122.820 -0.288 0.000 2.330 81 A HA 0.735 5.050 4.320 -0.008 0.000 0.327 81 A C -1.047 176.233 177.584 -0.507 0.000 1.155 81 A CA -0.536 51.163 52.037 -0.564 0.000 0.803 81 A CB 1.333 19.644 19.000 -1.149 0.000 1.208 81 A HN 0.758 nan 8.150 nan 0.000 0.477 82 L N 2.589 123.492 121.223 -0.533 0.000 2.276 82 L HA 0.388 4.723 4.340 -0.008 0.000 0.286 82 L C -0.959 175.648 176.870 -0.439 0.000 1.024 82 L CA -0.546 53.979 54.840 -0.525 0.000 0.826 82 L CB 0.932 42.600 42.059 -0.652 0.000 1.211 82 L HN 0.728 nan 8.230 nan 0.000 0.422 83 D N 3.966 124.213 120.400 -0.255 0.000 2.329 83 D HA 0.161 4.796 4.640 -0.008 0.000 0.232 83 D C -0.215 176.077 176.300 -0.013 0.000 1.088 83 D CA -0.171 53.815 54.000 -0.024 0.000 0.835 83 D CB 1.475 42.361 40.800 0.143 0.000 1.078 83 D HN 0.571 nan 8.370 nan 0.000 0.495 84 T N 0.999 115.546 114.554 -0.011 0.000 2.913 84 T HA 0.129 4.474 4.350 -0.008 0.000 0.297 84 T C 1.325 176.061 174.700 0.060 0.000 1.029 84 T CA -0.554 61.552 62.100 0.011 0.000 1.104 84 T CB 1.970 70.843 68.868 0.008 0.000 0.964 84 T HN 0.408 nan 8.240 nan 0.000 0.532 85 K N 2.344 122.795 120.400 0.084 0.000 2.032 85 K HA 0.116 4.431 4.320 -0.008 0.000 0.209 85 K C 1.193 177.804 176.600 0.018 0.000 1.048 85 K CA 1.365 57.677 56.287 0.042 0.000 0.927 85 K CB -1.005 31.528 32.500 0.054 0.000 0.712 85 K HN 1.217 nan 8.250 nan 0.000 0.441 86 G N 0.322 109.144 108.800 0.037 0.000 2.828 86 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.463 86 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.463 86 G C -2.731 172.175 174.900 0.009 0.000 1.394 86 G CA -0.403 44.721 45.100 0.040 0.000 0.862 86 G HN 0.249 nan 8.290 nan 0.000 0.540 87 P HA 0.542 nan 4.420 nan 0.000 0.277 87 P C -0.335 176.894 177.300 -0.119 0.000 1.240 87 P CA 0.038 63.134 63.100 -0.006 0.000 0.798 87 P CB 1.534 33.269 31.700 0.059 0.000 0.979 88 E N 0.286 120.424 120.200 -0.103 0.000 2.429 88 E HA 0.517 4.863 4.350 -0.008 0.000 0.276 88 E C -0.880 175.657 176.600 -0.104 0.000 0.953 88 E CA -0.755 55.553 56.400 -0.154 0.000 0.787 88 E CB 1.842 31.475 29.700 -0.112 0.000 1.307 88 E HN 0.325 nan 8.360 nan 0.000 0.458 89 I N 2.231 122.731 120.570 -0.117 0.000 2.371 89 I HA 0.362 4.527 4.170 -0.008 0.000 0.282 89 I C -0.245 175.863 176.117 -0.015 0.000 1.031 89 I CA -0.580 60.690 61.300 -0.050 0.000 1.180 89 I CB 0.679 38.648 38.000 -0.051 0.000 1.336 89 I HN 0.123 nan 8.210 nan 0.000 0.467 90 R N 3.997 124.500 120.500 0.004 0.000 2.297 90 R HA 0.381 4.716 4.340 -0.008 0.000 0.308 90 R C 0.219 176.533 176.300 0.023 0.000 1.029 90 R CA -0.546 55.570 56.100 0.026 0.000 0.929 90 R CB 1.528 31.851 30.300 0.039 0.000 1.046 90 R HN 0.616 nan 8.270 nan 0.000 0.461 91 T N -0.382 114.207 114.554 0.059 0.000 2.855 91 T HA 0.171 4.516 4.350 -0.008 0.000 0.314 91 T C 1.126 175.853 174.700 0.046 0.000 1.077 91 T CA -0.425 61.720 62.100 0.074 0.000 1.095 91 T CB 1.102 70.070 68.868 0.167 0.000 0.987 91 T HN 0.627 nan 8.240 nan 0.000 0.546 92 G N 0.501 109.362 108.800 0.101 0.000 3.022 92 G HA2 0.426 4.381 3.960 -0.008 0.000 0.157 92 G HA3 0.426 4.381 3.960 -0.008 0.000 0.157 92 G C -0.313 174.447 174.900 -0.233 0.000 1.691 92 G CA -0.604 44.569 45.100 0.121 0.000 1.079 92 G HN 0.806 nan 8.290 nan 0.000 0.549 93 Q N -1.161 118.490 119.800 -0.248 0.000 2.241 93 Q HA 0.584 4.919 4.340 -0.008 0.000 0.262 93 Q C -1.265 174.467 176.000 -0.447 0.000 1.014 93 Q CA -0.526 55.084 55.803 -0.320 0.000 0.885 93 Q CB 2.173 30.849 28.738 -0.104 0.000 1.311 93 Q HN 0.391 nan 8.270 nan 0.000 0.461 94 F N -0.920 119.077 119.950 0.078 0.000 2.780 94 F HA 0.428 4.950 4.527 -0.008 0.000 0.394 94 F C -0.078 175.755 175.800 0.056 0.000 1.244 94 F CA -1.104 56.940 58.000 0.074 0.000 1.133 94 F CB 0.438 39.452 39.000 0.024 0.000 1.528 94 F HN 0.134 nan 8.300 nan 0.000 0.496 95 V N 1.458 121.550 119.914 0.297 0.000 2.405 95 V HA 0.346 4.461 4.120 -0.008 0.000 0.264 95 V C 0.789 176.957 176.094 0.123 0.000 1.048 95 V CA 0.675 63.069 62.300 0.157 0.000 0.966 95 V CB 0.081 31.978 31.823 0.122 0.000 1.015 95 V HN 0.949 nan 8.190 nan 0.000 0.477 96 G N 4.433 113.288 108.800 0.091 0.000 2.205 96 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.269 96 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.269 96 G C 1.197 176.149 174.900 0.086 0.000 0.977 96 G CA 0.827 45.967 45.100 0.067 0.000 0.652 96 G HN 2.157 nan 8.290 nan 0.000 0.539 97 G N -1.210 107.685 108.800 0.158 0.000 2.218 97 G HA2 -0.050 3.905 3.960 -0.008 0.000 0.216 97 G HA3 -0.050 3.905 3.960 -0.008 0.000 0.216 97 G C -0.003 175.026 174.900 0.216 0.000 0.994 97 G CA 0.906 46.138 45.100 0.220 0.000 0.637 97 G HN 1.220 nan 8.290 nan 0.000 0.505 98 D N -0.533 119.897 120.400 0.051 0.000 2.687 98 D HA 0.928 5.563 4.640 -0.008 0.000 0.264 98 D C 0.124 176.264 176.300 -0.267 0.000 1.091 98 D CA 0.725 54.629 54.000 -0.160 0.000 1.123 98 D CB 1.794 42.532 40.800 -0.103 0.000 1.407 98 D HN 1.205 nan 8.370 nan 0.000 0.591 99 A N -0.645 121.986 122.820 -0.315 0.000 2.490 99 A HA 0.516 4.831 4.320 -0.008 0.000 0.292 99 A C -1.978 175.465 177.584 -0.234 0.000 1.047 99 A CA -0.637 51.249 52.037 -0.252 0.000 0.632 99 A CB 0.715 19.563 19.000 -0.253 0.000 1.323 99 A HN 0.390 nan 8.150 nan 0.000 0.448 100 V N 1.548 121.366 119.914 -0.161 0.000 2.407 100 V HA 0.551 4.666 4.120 -0.008 0.000 0.291 100 V C -0.451 175.582 176.094 -0.100 0.000 1.018 100 V CA -0.596 61.622 62.300 -0.136 0.000 0.842 100 V CB 1.410 33.178 31.823 -0.091 0.000 0.996 100 V HN 0.781 nan 8.190 nan 0.000 0.426 101 M N 4.016 123.556 119.600 -0.100 0.000 2.233 101 M HA 0.606 5.081 4.480 -0.008 0.000 0.355 101 M C -0.227 176.065 176.300 -0.013 0.000 1.191 101 M CA -0.350 54.925 55.300 -0.041 0.000 1.101 101 M CB 0.911 33.494 32.600 -0.028 0.000 1.592 101 M HN 0.674 nan 8.290 nan 0.000 0.461 102 E N 0.476 120.676 120.200 0.000 0.000 2.392 102 E HA 0.588 4.933 4.350 -0.008 0.000 0.269 102 E C -0.798 175.806 176.600 0.008 0.000 0.924 102 E CA -0.979 55.423 56.400 0.003 0.000 0.784 102 E CB 1.531 31.230 29.700 -0.000 0.000 1.292 102 E HN 0.415 nan 8.360 nan 0.000 0.447 103 R N 0.239 120.742 120.500 0.005 0.000 2.697 103 R HA 0.217 4.552 4.340 -0.008 0.000 0.265 103 R C 1.112 177.415 176.300 0.004 0.000 1.009 103 R CA 1.875 57.977 56.100 0.003 0.000 1.099 103 R CB -0.202 30.099 30.300 0.001 0.000 0.965 103 R HN 0.724 nan 8.270 nan 0.000 0.428 104 G N 2.306 111.107 108.800 0.002 0.000 3.548 104 G HA2 -0.415 3.540 3.960 -0.008 0.000 0.224 104 G HA3 -0.415 3.540 3.960 -0.008 0.000 0.224 104 G C 0.240 175.142 174.900 0.004 0.000 1.351 104 G CA 0.201 45.301 45.100 0.001 0.000 0.905 104 G HN 1.061 nan 8.290 nan 0.000 0.561 105 A N 1.195 124.022 122.820 0.012 0.000 2.598 105 A HA 0.450 4.765 4.320 -0.008 0.000 0.239 105 A C 0.859 178.457 177.584 0.022 0.000 1.032 105 A CA 1.692 53.743 52.037 0.024 0.000 0.760 105 A CB -0.084 18.934 19.000 0.030 0.000 0.946 105 A HN 1.215 nan 8.150 nan 0.000 0.512 106 T N 2.543 117.116 114.554 0.033 0.000 2.794 106 T HA 0.430 4.775 4.350 -0.008 0.000 0.296 106 T C 0.271 174.989 174.700 0.031 0.000 0.949 106 T CA 0.307 62.405 62.100 -0.003 0.000 1.101 106 T CB -0.033 68.856 68.868 0.035 0.000 0.905 106 T HN 1.179 nan 8.240 nan 0.000 0.516 107 C N 3.637 122.888 119.300 -0.082 0.000 2.561 107 C HA 0.812 5.267 4.460 -0.008 0.000 0.319 107 C C -1.407 173.421 174.990 -0.271 0.000 1.198 107 C CA -1.248 57.781 59.018 0.019 0.000 1.665 107 C CB -0.087 27.770 27.740 0.195 0.000 2.258 107 C HN 0.824 nan 8.230 nan 0.000 0.493 108 Y N 2.917 123.171 120.300 -0.076 0.000 2.338 108 Y HA 0.530 5.075 4.550 -0.008 0.000 0.328 108 Y C 0.490 176.132 175.900 -0.430 0.000 0.965 108 Y CA -0.678 57.307 58.100 -0.192 0.000 1.208 108 Y CB 1.741 40.116 38.460 -0.142 0.000 1.132 108 Y HN 0.868 nan 8.280 nan 0.000 0.469 109 V N 0.456 120.154 119.914 -0.359 0.000 2.567 109 V HA 0.735 4.850 4.120 -0.008 0.000 0.289 109 V C -0.151 175.794 176.094 -0.248 0.000 1.049 109 V CA -0.237 61.751 62.300 -0.520 0.000 0.969 109 V CB 1.621 33.185 31.823 -0.431 0.000 0.995 109 V HN 0.725 nan 8.190 nan 0.000 0.471 110 T N 2.673 117.108 114.554 -0.197 0.000 2.856 110 T HA 0.534 4.879 4.350 -0.008 0.000 0.283 110 T C 0.860 175.567 174.700 0.010 0.000 1.008 110 T CA 0.280 62.342 62.100 -0.063 0.000 0.997 110 T CB 1.491 70.319 68.868 -0.067 0.000 0.992 110 T HN 1.054 nan 8.240 nan 0.000 0.454 111 T N 1.087 115.658 114.554 0.029 0.000 3.086 111 T HA 0.171 4.516 4.350 -0.008 0.000 0.250 111 T C 0.491 175.306 174.700 0.191 0.000 1.074 111 T CA -0.335 61.803 62.100 0.064 0.000 0.988 111 T CB -0.224 68.642 68.868 -0.005 0.000 0.988 111 T HN 0.664 nan 8.240 nan 0.000 0.530 112 D N 2.614 123.127 120.400 0.188 0.000 2.390 112 D HA 0.153 4.789 4.640 -0.008 0.000 0.249 112 D C -1.483 174.954 176.300 0.228 0.000 1.144 112 D CA -1.901 52.208 54.000 0.182 0.000 0.880 112 D CB 1.381 42.258 40.800 0.128 0.000 1.182 112 D HN -0.053 nan 8.370 nan 0.000 0.451 113 P HA 0.037 nan 4.420 nan 0.000 0.224 113 P C 0.938 178.145 177.300 -0.155 0.000 1.157 113 P CA 0.565 63.634 63.100 -0.052 0.000 0.799 113 P CB 0.078 31.784 31.700 0.010 0.000 0.809 114 A N -0.817 121.992 122.820 -0.019 0.000 2.019 114 A HA -0.112 4.203 4.320 -0.008 0.000 0.219 114 A C 1.529 179.010 177.584 -0.172 0.000 1.164 114 A CA 1.060 53.053 52.037 -0.074 0.000 0.644 114 A CB -1.773 17.211 19.000 -0.027 0.000 0.805 114 A HN 0.151 nan 8.150 nan 0.000 0.449 115 F N -0.367 119.480 119.950 -0.172 0.000 2.676 115 F HA 0.294 4.816 4.527 -0.008 0.000 0.300 115 F C 2.082 177.709 175.800 -0.289 0.000 1.160 115 F CA 0.156 58.075 58.000 -0.134 0.000 1.401 115 F CB -0.003 38.999 39.000 0.003 0.000 1.037 115 F HN 0.266 nan 8.300 nan 0.000 0.522 116 A N 0.327 122.888 122.820 -0.431 0.000 1.933 116 A HA -0.210 4.105 4.320 -0.008 0.000 0.218 116 A C 1.794 179.258 177.584 -0.201 0.000 1.175 116 A CA 2.216 53.914 52.037 -0.565 0.000 0.628 116 A CB -0.486 18.209 19.000 -0.509 0.000 0.814 116 A HN 0.463 nan 8.150 nan 0.000 0.444 117 D N 0.417 120.723 120.400 -0.157 0.000 2.355 117 D HA -0.031 4.604 4.640 -0.008 0.000 0.233 117 D C 0.960 177.231 176.300 -0.048 0.000 0.997 117 D CA 0.972 54.915 54.000 -0.096 0.000 0.920 117 D CB -0.674 40.065 40.800 -0.101 0.000 1.063 117 D HN 0.518 nan 8.370 nan 0.000 0.465 118 K N 1.076 121.431 120.400 -0.075 0.000 2.110 118 K HA 0.487 4.802 4.320 -0.008 0.000 0.260 118 K C 0.216 176.925 176.600 0.182 0.000 1.126 118 K CA -0.522 55.755 56.287 -0.018 0.000 1.005 118 K CB 0.558 32.957 32.500 -0.167 0.000 1.336 118 K HN 0.180 nan 8.250 nan 0.000 0.369 119 G N 1.501 110.448 108.800 0.245 0.000 2.597 119 G HA2 0.638 4.593 3.960 -0.008 0.000 0.317 119 G HA3 0.638 4.593 3.960 -0.008 0.000 0.317 119 G C -0.682 174.479 174.900 0.434 0.000 1.230 119 G CA -0.558 44.800 45.100 0.429 0.000 0.996 119 G HN 0.610 nan 8.290 nan 0.000 0.490 120 T N -3.131 111.721 114.554 0.497 0.000 2.647 120 T HA 0.387 4.732 4.350 -0.008 0.000 0.295 120 T C 0.915 175.759 174.700 0.239 0.000 1.126 120 T CA -0.345 61.945 62.100 0.317 0.000 1.040 120 T CB 1.460 70.482 68.868 0.257 0.000 1.472 120 T HN 0.552 nan 8.240 nan 0.000 0.500 121 K N 0.195 120.669 120.400 0.123 0.000 2.296 121 K HA 0.112 4.427 4.320 -0.008 0.000 0.200 121 K C 0.993 177.715 176.600 0.204 0.000 1.048 121 K CA 0.836 57.166 56.287 0.072 0.000 0.966 121 K CB -0.082 32.424 32.500 0.009 0.000 0.754 121 K HN 0.441 nan 8.250 nan 0.000 0.466 122 D N 1.294 121.839 120.400 0.242 0.000 2.121 122 D HA -0.060 4.576 4.640 -0.008 0.000 0.209 122 D C 0.249 176.776 176.300 0.378 0.000 0.981 122 D CA 1.007 55.171 54.000 0.273 0.000 0.875 122 D CB 0.245 41.166 40.800 0.201 0.000 1.016 122 D HN 0.061 nan 8.370 nan 0.000 0.452 123 K N 0.185 120.797 120.400 0.354 0.000 2.426 123 K HA 0.348 4.663 4.320 -0.008 0.000 0.254 123 K C -1.314 175.516 176.600 0.383 0.000 0.936 123 K CA -0.336 56.096 56.287 0.242 0.000 0.801 123 K CB 1.506 34.033 32.500 0.045 0.000 1.139 123 K HN -0.021 nan 8.250 nan 0.000 0.424 124 F N 1.485 121.568 119.950 0.221 0.000 3.205 124 F HA 0.575 5.097 4.527 -0.008 0.000 0.336 124 F C -1.646 174.317 175.800 0.272 0.000 1.255 124 F CA -1.151 57.026 58.000 0.295 0.000 0.998 124 F CB 0.536 39.797 39.000 0.436 0.000 1.531 124 F HN 0.360 nan 8.300 nan 0.000 0.521 125 Y N 0.718 121.218 120.300 0.332 0.000 2.512 125 Y HA 0.807 5.353 4.550 -0.008 0.000 0.348 125 Y C -1.677 174.333 175.900 0.183 0.000 0.990 125 Y CA -2.024 56.168 58.100 0.153 0.000 1.033 125 Y CB 1.883 40.422 38.460 0.131 0.000 1.259 125 Y HN 0.606 nan 8.280 nan 0.000 0.461 126 I N 4.356 124.425 120.570 -0.835 0.000 2.610 126 I HA 0.207 4.372 4.170 -0.008 0.000 0.289 126 I C -0.732 174.891 176.117 -0.822 0.000 1.163 126 I CA -0.640 60.311 61.300 -0.582 0.000 1.044 126 I CB 2.243 40.147 38.000 -0.161 0.000 1.251 126 I HN 0.725 nan 8.210 nan 0.000 0.424 127 D N 4.072 124.188 120.400 -0.474 0.000 2.349 127 D HA -0.133 4.502 4.640 -0.008 0.000 0.224 127 D C 0.237 176.564 176.300 0.045 0.000 1.029 127 D CA 0.298 54.193 54.000 -0.175 0.000 0.879 127 D CB -0.032 40.794 40.800 0.044 0.000 0.906 127 D HN 0.290 nan 8.370 nan 0.000 0.528 128 Y N 2.220 122.463 120.300 -0.095 0.000 2.585 128 Y HA 0.204 4.749 4.550 -0.009 0.000 0.354 128 Y C 1.129 177.019 175.900 -0.016 0.000 1.024 128 Y CA -0.731 57.354 58.100 -0.025 0.000 1.321 128 Y CB 0.400 38.858 38.460 -0.004 0.000 1.151 128 Y HN -0.144 nan 8.280 nan 0.000 0.525 129 Q N 2.739 122.454 119.800 -0.141 0.000 2.167 129 Q HA -0.163 4.172 4.340 -0.008 0.000 0.202 129 Q C 1.055 176.838 176.000 -0.362 0.000 0.970 129 Q CA 1.258 56.950 55.803 -0.186 0.000 0.855 129 Q CB 0.108 28.807 28.738 -0.065 0.000 0.911 129 Q HN 0.615 nan 8.270 nan 0.000 0.438 130 N N 0.429 118.681 118.700 -0.746 0.000 2.515 130 N HA -0.056 4.679 4.740 -0.008 0.000 0.191 130 N C 1.149 176.270 175.510 -0.649 0.000 1.182 130 N CA 0.085 52.718 53.050 -0.696 0.000 0.879 130 N CB 0.056 38.156 38.487 -0.645 0.000 0.984 130 N HN 0.164 nan 8.380 nan 0.000 0.453 131 L N 0.239 121.102 121.223 -0.601 0.000 1.971 131 L HA -0.193 4.142 4.340 -0.008 0.000 0.215 131 L C 1.998 178.846 176.870 -0.037 0.000 1.072 131 L CA 1.862 56.602 54.840 -0.166 0.000 0.758 131 L CB -1.125 40.911 42.059 -0.039 0.000 0.889 131 L HN 0.032 nan 8.230 nan 0.000 0.433 132 S N -0.314 115.371 115.700 -0.025 0.000 2.368 132 S HA -0.198 4.267 4.470 -0.008 0.000 0.225 132 S C 1.643 176.337 174.600 0.158 0.000 1.030 132 S CA 1.683 59.948 58.200 0.108 0.000 0.999 132 S CB -0.352 62.921 63.200 0.121 0.000 0.844 132 S HN 0.689 nan 8.310 nan 0.000 0.459 133 K N 0.594 121.001 120.400 0.011 0.000 2.525 133 K HA 0.144 4.459 4.320 -0.008 0.000 0.192 133 K C 1.258 177.877 176.600 0.031 0.000 1.029 133 K CA 0.504 56.786 56.287 -0.008 0.000 1.029 133 K CB 0.055 32.518 32.500 -0.061 0.000 0.814 133 K HN 0.199 nan 8.250 nan 0.000 0.503 134 V N 0.897 120.843 119.914 0.054 0.000 2.627 134 V HA -0.000 4.115 4.120 -0.008 0.000 0.239 134 V C 0.820 176.979 176.094 0.108 0.000 1.077 134 V CA -0.006 62.350 62.300 0.094 0.000 1.103 134 V CB 0.724 32.641 31.823 0.157 0.000 0.802 134 V HN 0.060 nan 8.190 nan 0.000 0.482 135 V N 3.580 123.559 119.914 0.109 0.000 2.450 135 V HA 0.180 4.296 4.120 -0.008 0.000 0.281 135 V C 0.618 176.733 176.094 0.035 0.000 1.019 135 V CA -0.046 62.296 62.300 0.070 0.000 1.062 135 V CB -0.031 31.822 31.823 0.049 0.000 0.979 135 V HN 0.309 nan 8.190 nan 0.000 0.477 136 R N 5.335 125.842 120.500 0.012 0.000 2.546 136 R HA 0.392 4.728 4.340 -0.008 0.000 0.266 136 R C -2.506 173.738 176.300 -0.094 0.000 1.086 136 R CA -2.717 53.381 56.100 -0.004 0.000 1.160 136 R CB 0.107 30.413 30.300 0.010 0.000 1.138 136 R HN 0.350 nan 8.270 nan 0.000 0.567 137 P HA 0.114 nan 4.420 nan 0.000 0.264 137 P C 0.357 177.580 177.300 -0.128 0.000 1.236 137 P CA 0.752 63.775 63.100 -0.128 0.000 0.811 137 P CB 0.216 31.871 31.700 -0.074 0.000 0.840 138 G N 2.430 111.127 108.800 -0.172 0.000 2.231 138 G HA2 -0.196 3.760 3.960 -0.008 0.000 0.206 138 G HA3 -0.196 3.760 3.960 -0.008 0.000 0.206 138 G C 0.513 175.206 174.900 -0.345 0.000 0.996 138 G CA -0.561 44.406 45.100 -0.222 0.000 0.645 138 G HN 0.435 nan 8.290 nan 0.000 0.498 139 N N -0.118 118.428 118.700 -0.256 0.000 2.235 139 N HA 0.446 5.181 4.740 -0.008 0.000 0.231 139 N C -0.496 174.827 175.510 -0.311 0.000 1.330 139 N CA 0.373 53.279 53.050 -0.241 0.000 0.898 139 N CB 0.021 38.471 38.487 -0.062 0.000 1.151 139 N HN 0.216 nan 8.380 nan 0.000 0.472 140 Y N -0.039 120.296 120.300 0.058 0.000 2.352 140 Y HA 0.469 5.014 4.550 -0.009 0.000 0.339 140 Y C 0.201 176.178 175.900 0.128 0.000 0.992 140 Y CA -0.442 57.690 58.100 0.054 0.000 1.100 140 Y CB 0.997 39.517 38.460 0.100 0.000 1.192 140 Y HN 0.249 nan 8.280 nan 0.000 0.458 141 I N 4.939 125.641 120.570 0.220 0.000 2.306 141 I HA 0.191 4.356 4.170 -0.008 0.000 0.288 141 I C -1.006 175.214 176.117 0.172 0.000 1.036 141 I CA -0.690 60.740 61.300 0.217 0.000 1.221 141 I CB 0.305 38.394 38.000 0.148 0.000 1.385 141 I HN 0.514 nan 8.210 nan 0.000 0.472 142 Y N 6.963 127.319 120.300 0.092 0.000 2.309 142 Y HA 0.465 5.010 4.550 -0.008 0.000 0.327 142 Y C 0.363 176.295 175.900 0.053 0.000 1.172 142 Y CA -0.585 57.539 58.100 0.040 0.000 1.280 142 Y CB 0.795 39.261 38.460 0.009 0.000 1.234 142 Y HN 0.316 nan 8.280 nan 0.000 0.512 143 I N 3.187 123.853 120.570 0.162 0.000 2.603 143 I HA 0.214 4.379 4.170 -0.008 0.000 0.276 143 I C -1.236 174.947 176.117 0.109 0.000 1.133 143 I CA -0.375 61.011 61.300 0.143 0.000 1.070 143 I CB 1.296 39.396 38.000 0.168 0.000 1.215 143 I HN 0.565 nan 8.210 nan 0.000 0.487 144 D N 4.907 125.368 120.400 0.102 0.000 2.687 144 D HA -0.119 4.516 4.640 -0.008 0.000 0.117 144 D C 0.028 176.364 176.300 0.059 0.000 0.999 144 D CA 0.377 54.438 54.000 0.102 0.000 0.910 144 D CB -0.354 40.562 40.800 0.193 0.000 0.704 144 D HN 0.755 nan 8.370 nan 0.000 0.428 145 D N 0.351 120.785 120.400 0.056 0.000 3.039 145 D HA -0.209 4.426 4.640 -0.008 0.000 0.222 145 D C 1.163 177.491 176.300 0.048 0.000 1.179 145 D CA 2.308 56.332 54.000 0.040 0.000 0.880 145 D CB -1.264 39.561 40.800 0.042 0.000 1.115 145 D HN 1.228 nan 8.370 nan 0.000 0.416 146 G N -0.484 108.378 108.800 0.103 0.000 2.176 146 G HA2 -0.379 3.576 3.960 -0.008 0.000 0.253 146 G HA3 -0.379 3.576 3.960 -0.008 0.000 0.253 146 G C 1.136 176.114 174.900 0.131 0.000 0.979 146 G CA 0.469 45.745 45.100 0.293 0.000 0.641 146 G HN 0.500 nan 8.290 nan 0.000 0.530 147 I N -0.367 120.147 120.570 -0.093 0.000 2.286 147 I HA 0.132 4.297 4.170 -0.008 0.000 0.245 147 I C 1.436 177.206 176.117 -0.577 0.000 1.104 147 I CA 0.525 61.636 61.300 -0.314 0.000 1.397 147 I CB -0.107 37.692 38.000 -0.335 0.000 1.072 147 I HN 0.244 nan 8.210 nan 0.000 0.417 148 L N 2.318 123.147 121.223 -0.657 0.000 2.281 148 L HA 0.425 4.760 4.340 -0.008 0.000 0.285 148 L C -0.414 176.321 176.870 -0.224 0.000 1.074 148 L CA 0.127 54.756 54.840 -0.352 0.000 0.817 148 L CB 0.300 42.308 42.059 -0.085 0.000 1.168 148 L HN -0.032 nan 8.230 nan 0.000 0.434 149 I N 5.928 126.340 120.570 -0.264 0.000 2.437 149 I HA 0.426 4.591 4.170 -0.008 0.000 0.298 149 I C -0.589 175.458 176.117 -0.118 0.000 0.984 149 I CA -0.525 60.564 61.300 -0.351 0.000 1.214 149 I CB 1.430 39.103 38.000 -0.545 0.000 1.365 149 I HN 0.500 nan 8.210 nan 0.000 0.469 150 L N 5.077 126.277 121.223 -0.039 0.000 2.401 150 L HA 0.496 4.831 4.340 -0.008 0.000 0.266 150 L C -0.737 176.165 176.870 0.052 0.000 0.991 150 L CA -0.690 54.167 54.840 0.028 0.000 0.818 150 L CB 2.105 44.204 42.059 0.067 0.000 1.321 150 L HN 0.522 nan 8.230 nan 0.000 0.413 151 Q N 1.672 121.476 119.800 0.007 0.000 2.347 151 Q HA 0.407 4.742 4.340 -0.008 0.000 0.262 151 Q C -1.143 174.785 176.000 -0.119 0.000 0.980 151 Q CA -0.628 55.128 55.803 -0.077 0.000 0.867 151 Q CB 1.912 30.577 28.738 -0.122 0.000 1.242 151 Q HN 0.479 nan 8.270 nan 0.000 0.453 152 V N 5.796 125.627 119.914 -0.138 0.000 2.434 152 V HA -0.100 4.015 4.120 -0.008 0.000 0.281 152 V C 0.743 176.726 176.094 -0.185 0.000 1.005 152 V CA 0.335 62.537 62.300 -0.164 0.000 1.089 152 V CB 0.645 32.372 31.823 -0.160 0.000 0.978 152 V HN 0.905 nan 8.190 nan 0.000 0.474 153 Q N 3.498 123.190 119.800 -0.180 0.000 1.994 153 Q HA 0.145 4.480 4.340 -0.008 0.000 0.197 153 Q C 0.919 176.822 176.000 -0.162 0.000 0.981 153 Q CA 1.109 56.820 55.803 -0.154 0.000 0.838 153 Q CB -0.044 28.613 28.738 -0.134 0.000 0.904 153 Q HN 0.869 nan 8.270 nan 0.000 0.460 154 S N -0.871 114.731 115.700 -0.163 0.000 2.667 154 S HA 0.455 4.920 4.470 -0.008 0.000 0.292 154 S C -0.959 173.527 174.600 -0.191 0.000 1.126 154 S CA -0.886 57.221 58.200 -0.155 0.000 0.881 154 S CB 0.820 63.992 63.200 -0.047 0.000 1.132 154 S HN 0.294 nan 8.310 nan 0.000 0.492 155 H N 1.177 120.231 119.070 -0.028 0.000 3.160 155 H HA 0.226 4.777 4.556 -0.008 0.000 0.257 155 H C 1.038 176.366 175.328 0.000 0.000 1.140 155 H CA 0.043 56.079 56.048 -0.019 0.000 1.492 155 H CB 0.544 30.294 29.762 -0.019 0.000 1.529 155 H HN 0.806 nan 8.280 nan 0.000 0.490 156 E N 2.557 122.814 120.200 0.095 0.000 2.118 156 E HA -0.168 4.177 4.350 -0.008 0.000 0.195 156 E C 0.028 176.680 176.600 0.088 0.000 0.992 156 E CA 2.009 58.480 56.400 0.117 0.000 0.804 156 E CB 0.276 30.105 29.700 0.215 0.000 0.741 156 E HN 0.933 nan 8.360 nan 0.000 0.458 157 D N -3.553 116.896 120.400 0.082 0.000 3.236 157 D HA 0.166 4.801 4.640 -0.008 0.000 0.325 157 D C 0.683 177.008 176.300 0.043 0.000 1.352 157 D CA -0.557 53.472 54.000 0.048 0.000 0.979 157 D CB -0.217 40.593 40.800 0.018 0.000 1.410 157 D HN -0.118 nan 8.370 nan 0.000 0.588 158 E N -0.818 119.383 120.200 0.002 0.000 2.031 158 E HA -0.175 4.170 4.350 -0.008 0.000 0.193 158 E C 0.983 177.580 176.600 -0.005 0.000 0.994 158 E CA 1.347 57.731 56.400 -0.027 0.000 0.800 158 E CB 0.025 29.707 29.700 -0.029 0.000 0.752 158 E HN 0.382 nan 8.360 nan 0.000 0.447 159 Q N -0.217 119.585 119.800 0.003 0.000 2.201 159 Q HA 0.139 4.474 4.340 -0.008 0.000 0.217 159 Q C -0.851 175.151 176.000 0.003 0.000 0.860 159 Q CA 0.043 55.848 55.803 0.004 0.000 0.984 159 Q CB 1.424 30.166 28.738 0.007 0.000 1.095 159 Q HN 0.014 nan 8.270 nan 0.000 0.477 160 T N 0.032 114.600 114.554 0.024 0.000 2.903 160 T HA 0.599 4.945 4.350 -0.008 0.000 0.299 160 T C -0.933 173.789 174.700 0.037 0.000 1.093 160 T CA -0.602 61.508 62.100 0.017 0.000 1.002 160 T CB 1.635 70.518 68.868 0.026 0.000 1.127 160 T HN 0.034 nan 8.240 nan 0.000 0.488 161 L N 1.461 122.673 121.223 -0.020 0.000 2.410 161 L HA 0.501 4.836 4.340 -0.008 0.000 0.270 161 L C -0.052 176.720 176.870 -0.163 0.000 0.983 161 L CA -0.845 53.939 54.840 -0.093 0.000 0.822 161 L CB 2.045 44.028 42.059 -0.126 0.000 1.285 161 L HN 0.544 nan 8.230 nan 0.000 0.409 162 E N 2.290 122.370 120.200 -0.200 0.000 2.152 162 E HA 0.261 4.606 4.350 -0.008 0.000 0.285 162 E C -1.546 174.855 176.600 -0.332 0.000 1.043 162 E CA -0.184 55.994 56.400 -0.370 0.000 0.839 162 E CB 1.308 30.881 29.700 -0.211 0.000 1.069 162 E HN 0.560 nan 8.360 nan 0.000 0.399 163 C N 3.404 122.464 119.300 -0.399 0.000 2.441 163 C HA 0.345 4.800 4.460 -0.008 0.000 0.318 163 C C 0.076 174.964 174.990 -0.171 0.000 1.222 163 C CA -0.589 58.291 59.018 -0.229 0.000 1.474 163 C CB 1.413 29.059 27.740 -0.156 0.000 2.125 163 C HN 0.660 nan 8.230 nan 0.000 0.479 164 T N 3.056 117.543 114.554 -0.112 0.000 2.888 164 T HA 0.213 4.558 4.350 -0.008 0.000 0.301 164 T C 0.137 174.819 174.700 -0.030 0.000 1.001 164 T CA -0.188 61.874 62.100 -0.063 0.000 1.147 164 T CB 0.418 69.258 68.868 -0.047 0.000 0.931 164 T HN 0.469 nan 8.240 nan 0.000 0.541 165 V N 4.800 124.709 119.914 -0.008 0.000 2.405 165 V HA 0.131 4.247 4.120 -0.008 0.000 0.264 165 V C 1.671 177.767 176.094 0.002 0.000 1.048 165 V CA -0.235 62.072 62.300 0.012 0.000 0.966 165 V CB 0.284 32.123 31.823 0.027 0.000 1.015 165 V HN 1.165 nan 8.190 nan 0.000 0.477 166 T N 0.888 115.442 114.554 -0.000 0.000 3.169 166 T HA 0.128 4.473 4.350 -0.008 0.000 0.250 166 T C 0.491 175.180 174.700 -0.018 0.000 1.111 166 T CA -0.014 62.086 62.100 -0.000 0.000 1.010 166 T CB -0.516 68.372 68.868 0.034 0.000 0.984 166 T HN 0.806 nan 8.240 nan 0.000 0.537 167 N N -1.039 117.650 118.700 -0.018 0.000 3.116 167 N HA 0.129 4.864 4.740 -0.008 0.000 0.244 167 N C -1.801 173.714 175.510 0.009 0.000 1.485 167 N CA -0.836 52.206 53.050 -0.014 0.000 0.884 167 N CB 1.260 39.724 38.487 -0.037 0.000 1.415 167 N HN -0.092 nan 8.380 nan 0.000 0.524 168 S N 0.188 115.899 115.700 0.019 0.000 2.473 168 S HA 0.195 4.660 4.470 -0.008 0.000 0.312 168 S C -1.103 173.547 174.600 0.084 0.000 1.087 168 S CA -0.221 57.998 58.200 0.031 0.000 1.077 168 S CB -0.998 62.210 63.200 0.013 0.000 1.065 168 S HN 0.486 nan 8.310 nan 0.000 0.510 169 H N 1.550 120.590 119.070 -0.050 0.000 2.572 169 H HA 0.485 5.036 4.556 -0.008 0.000 0.359 169 H C -0.559 174.719 175.328 -0.084 0.000 1.134 169 H CA -0.396 55.618 56.048 -0.058 0.000 1.187 169 H CB 1.284 31.014 29.762 -0.054 0.000 1.597 169 H HN 0.319 nan 8.280 nan 0.000 0.524 170 T N 6.902 121.206 114.554 -0.416 0.000 3.042 170 T HA 0.325 4.670 4.350 -0.008 0.000 0.356 170 T C 0.611 175.044 174.700 -0.445 0.000 1.233 170 T CA -0.593 61.300 62.100 -0.344 0.000 1.038 170 T CB -0.817 67.908 68.868 -0.238 0.000 1.089 170 T HN 0.494 nan 8.240 nan 0.000 0.531 171 I N 0.216 120.549 120.570 -0.394 0.000 3.244 171 I HA 0.808 4.973 4.170 -0.008 0.000 0.314 171 I C 0.403 176.344 176.117 -0.293 0.000 1.043 171 I CA -0.844 60.270 61.300 -0.310 0.000 1.099 171 I CB 0.917 38.811 38.000 -0.177 0.000 1.449 171 I HN 0.500 nan 8.210 nan 0.000 0.625 172 S N -0.474 115.173 115.700 -0.087 0.000 2.625 172 S HA 0.331 4.796 4.470 -0.008 0.000 0.271 172 S C -1.250 173.564 174.600 0.357 0.000 1.161 172 S CA -1.061 57.195 58.200 0.094 0.000 0.820 172 S CB 1.045 64.267 63.200 0.036 0.000 1.137 172 S HN 0.639 nan 8.310 nan 0.000 0.470 173 D N 1.067 121.688 120.400 0.369 0.000 2.730 173 D HA 0.241 4.876 4.640 -0.008 0.000 0.225 173 D C -0.032 176.346 176.300 0.130 0.000 1.107 173 D CA 1.557 55.682 54.000 0.209 0.000 0.837 173 D CB -0.128 40.735 40.800 0.106 0.000 1.171 173 D HN 0.603 nan 8.370 nan 0.000 0.498 174 R N 0.262 120.801 120.500 0.065 0.000 2.717 174 R HA -0.213 4.122 4.340 -0.008 0.000 0.298 174 R C -0.675 175.676 176.300 0.085 0.000 0.971 174 R CA 0.423 56.560 56.100 0.061 0.000 0.773 174 R CB -0.911 29.418 30.300 0.047 0.000 2.073 174 R HN 0.341 nan 8.270 nan 0.000 0.494 175 R N 0.216 120.779 120.500 0.105 0.000 2.720 175 R HA 0.614 4.949 4.340 -0.008 0.000 0.272 175 R C 0.381 176.724 176.300 0.071 0.000 0.991 175 R CA 0.010 56.173 56.100 0.106 0.000 1.010 175 R CB 1.328 31.716 30.300 0.147 0.000 1.141 175 R HN 0.463 nan 8.270 nan 0.000 0.494 176 G N 2.069 110.902 108.800 0.055 0.000 2.469 176 G HA2 0.288 4.244 3.960 -0.008 0.000 0.293 176 G HA3 0.288 4.244 3.960 -0.008 0.000 0.293 176 G C -0.289 174.641 174.900 0.049 0.000 0.982 176 G CA -0.172 44.940 45.100 0.020 0.000 1.401 176 G HN 0.458 nan 8.290 nan 0.000 0.453 177 V N 1.458 121.401 119.914 0.049 0.000 2.567 177 V HA 0.599 4.714 4.120 -0.008 0.000 0.289 177 V C -0.380 175.755 176.094 0.068 0.000 1.049 177 V CA -1.305 61.051 62.300 0.093 0.000 0.969 177 V CB 1.668 33.561 31.823 0.117 0.000 0.995 177 V HN 0.521 nan 8.190 nan 0.000 0.471 178 N N 4.592 123.370 118.700 0.131 0.000 2.480 178 N HA 0.446 5.181 4.740 -0.008 0.000 0.289 178 N C -1.688 173.923 175.510 0.168 0.000 1.073 178 N CA -0.355 52.752 53.050 0.095 0.000 0.885 178 N CB 1.879 40.373 38.487 0.012 0.000 1.421 178 N HN 0.552 nan 8.380 nan 0.000 0.503 179 L N 4.333 125.642 121.223 0.144 0.000 2.360 179 L HA 0.417 4.752 4.340 -0.008 0.000 0.265 179 L C -1.624 175.350 176.870 0.173 0.000 1.066 179 L CA -1.684 53.271 54.840 0.190 0.000 0.929 179 L CB 1.072 43.245 42.059 0.191 0.000 1.306 179 L HN 0.304 nan 8.230 nan 0.000 0.434 180 P HA 0.012 nan 4.420 nan 0.000 0.221 180 P C 1.325 178.613 177.300 -0.020 0.000 1.155 180 P CA 0.639 63.770 63.100 0.052 0.000 0.812 180 P CB 0.526 32.176 31.700 -0.083 0.000 0.801 181 G N -1.925 106.886 108.800 0.020 0.000 3.141 181 G HA2 0.042 3.997 3.960 -0.008 0.000 0.218 181 G HA3 0.042 3.997 3.960 -0.008 0.000 0.218 181 G C -0.179 174.711 174.900 -0.016 0.000 1.170 181 G CA 0.062 45.103 45.100 -0.098 0.000 0.769 181 G HN 0.255 nan 8.290 nan 0.000 0.546 182 C N 1.827 121.204 119.300 0.129 0.000 2.303 182 C HA 0.355 4.810 4.460 -0.008 0.000 0.326 182 C C -0.637 174.531 174.990 0.296 0.000 1.285 182 C CA -1.304 57.832 59.018 0.196 0.000 1.675 182 C CB 0.955 28.810 27.740 0.192 0.000 2.289 182 C HN 0.360 nan 8.230 nan 0.000 0.512 183 D N 3.504 124.040 120.400 0.226 0.000 2.416 183 D HA 0.130 4.765 4.640 -0.008 0.000 0.240 183 D C 0.247 176.622 176.300 0.124 0.000 1.250 183 D CA 0.153 54.239 54.000 0.143 0.000 0.967 183 D CB 0.429 41.294 40.800 0.108 0.000 1.059 183 D HN 0.272 nan 8.370 nan 0.000 0.512 184 V N 3.036 123.008 119.914 0.097 0.000 2.557 184 V HA -0.053 4.062 4.120 -0.008 0.000 0.301 184 V C 1.263 177.395 176.094 0.064 0.000 1.026 184 V CA 0.271 62.620 62.300 0.081 0.000 1.137 184 V CB 0.540 32.403 31.823 0.067 0.000 0.917 184 V HN 0.495 nan 8.190 nan 0.000 0.484 185 D N 3.956 124.469 120.400 0.189 0.000 2.538 185 D HA 0.115 4.750 4.640 -0.008 0.000 0.231 185 D C 0.332 176.738 176.300 0.177 0.000 1.229 185 D CA -0.484 53.608 54.000 0.154 0.000 0.828 185 D CB -0.003 40.885 40.800 0.147 0.000 1.035 185 D HN 0.434 nan 8.370 nan 0.000 0.495 186 L N 1.388 122.688 121.223 0.129 0.000 2.581 186 L HA 0.016 4.351 4.340 -0.008 0.000 0.299 186 L C -1.356 175.574 176.870 0.100 0.000 1.261 186 L CA -0.513 54.394 54.840 0.112 0.000 0.866 186 L CB -0.160 41.912 42.059 0.021 0.000 1.113 186 L HN 0.050 nan 8.230 nan 0.000 0.514 187 P HA 0.028 nan 4.420 nan 0.000 0.274 187 P C 0.031 177.370 177.300 0.065 0.000 1.260 187 P CA -0.196 62.945 63.100 0.070 0.000 0.793 187 P CB 0.680 32.419 31.700 0.066 0.000 1.048 188 A N 1.180 124.026 122.820 0.043 0.000 1.865 188 A HA -0.049 4.266 4.320 -0.008 0.000 0.217 188 A C 1.180 178.799 177.584 0.058 0.000 1.191 188 A CA 2.405 54.465 52.037 0.037 0.000 0.623 188 A CB -1.319 17.692 19.000 0.018 0.000 0.826 188 A HN 0.552 nan 8.150 nan 0.000 0.444 189 V N -2.467 117.479 119.914 0.052 0.000 2.735 189 V HA 0.672 4.787 4.120 -0.008 0.000 0.310 189 V C -0.001 176.127 176.094 0.056 0.000 1.061 189 V CA -0.486 61.846 62.300 0.054 0.000 0.913 189 V CB 1.260 33.107 31.823 0.041 0.000 1.005 189 V HN 0.662 nan 8.190 nan 0.000 0.428 190 S N 3.364 119.099 115.700 0.058 0.000 2.634 190 S HA 0.647 5.112 4.470 -0.008 0.000 0.261 190 S C 1.470 176.105 174.600 0.057 0.000 1.271 190 S CA 0.099 58.333 58.200 0.057 0.000 0.985 190 S CB 1.257 64.488 63.200 0.053 0.000 0.968 190 S HN 1.911 nan 8.310 nan 0.000 0.568 191 A N 1.037 123.890 122.820 0.056 0.000 1.877 191 A HA -0.098 4.218 4.320 -0.008 0.000 0.216 191 A C 2.191 179.815 177.584 0.067 0.000 1.186 191 A CA 1.856 53.926 52.037 0.056 0.000 0.620 191 A CB -1.150 17.879 19.000 0.048 0.000 0.822 191 A HN 0.946 nan 8.150 nan 0.000 0.443 192 K N -0.510 119.931 120.400 0.068 0.000 2.059 192 K HA -0.263 4.052 4.320 -0.008 0.000 0.212 192 K C 1.541 178.215 176.600 0.123 0.000 1.050 192 K CA 2.027 58.369 56.287 0.092 0.000 0.927 192 K CB -0.299 32.252 32.500 0.086 0.000 0.714 192 K HN 0.457 nan 8.250 nan 0.000 0.447 193 D N 0.057 120.514 120.400 0.096 0.000 2.104 193 D HA -0.160 4.475 4.640 -0.008 0.000 0.194 193 D C 2.066 178.412 176.300 0.076 0.000 0.994 193 D CA 1.209 55.259 54.000 0.082 0.000 0.830 193 D CB -0.201 40.633 40.800 0.056 0.000 0.959 193 D HN 0.270 nan 8.370 nan 0.000 0.452 194 R N 0.380 120.922 120.500 0.070 0.000 2.105 194 R HA -0.076 4.259 4.340 -0.008 0.000 0.239 194 R C 2.386 178.741 176.300 0.092 0.000 1.135 194 R CA 0.614 56.752 56.100 0.065 0.000 0.967 194 R CB -0.316 30.018 30.300 0.056 0.000 0.861 194 R HN 0.117 nan 8.270 nan 0.000 0.442 195 V N 1.276 121.264 119.914 0.123 0.000 2.323 195 V HA -0.192 3.923 4.120 -0.008 0.000 0.244 195 V C 1.585 177.839 176.094 0.266 0.000 1.041 195 V CA 1.800 64.207 62.300 0.178 0.000 1.025 195 V CB -0.346 31.573 31.823 0.161 0.000 0.656 195 V HN 0.221 nan 8.190 nan 0.000 0.451 196 D N 0.236 120.803 120.400 0.278 0.000 2.117 196 D HA -0.131 4.504 4.640 -0.008 0.000 0.197 196 D C 2.143 178.509 176.300 0.110 0.000 0.987 196 D CA 1.214 55.405 54.000 0.318 0.000 0.829 196 D CB -0.232 40.777 40.800 0.347 0.000 0.961 196 D HN 0.326 nan 8.370 nan 0.000 0.460 197 L N 0.292 121.537 121.223 0.036 0.000 2.046 197 L HA -0.207 4.128 4.340 -0.008 0.000 0.208 197 L C 2.515 179.381 176.870 -0.006 0.000 1.077 197 L CA 0.916 55.735 54.840 -0.035 0.000 0.747 197 L CB -0.323 41.721 42.059 -0.025 0.000 0.896 197 L HN -0.023 nan 8.230 nan 0.000 0.432 198 Q N -0.135 119.700 119.800 0.058 0.000 2.124 198 Q HA -0.244 4.091 4.340 -0.008 0.000 0.202 198 Q C 1.980 178.028 176.000 0.080 0.000 0.977 198 Q CA 1.778 57.619 55.803 0.063 0.000 0.850 198 Q CB -0.434 28.358 28.738 0.089 0.000 0.901 198 Q HN 0.435 nan 8.270 nan 0.000 0.429 199 F N -0.309 119.620 119.950 -0.035 0.000 2.134 199 F HA -0.014 4.508 4.527 -0.008 0.000 0.299 199 F C 1.854 177.589 175.800 -0.108 0.000 1.097 199 F CA 1.870 59.817 58.000 -0.089 0.000 1.264 199 F CB -0.785 38.040 39.000 -0.292 0.000 1.001 199 F HN 0.132 nan 8.300 nan 0.000 0.479 200 G N 0.159 108.843 108.800 -0.194 0.000 2.446 200 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.217 200 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.217 200 G C 1.769 176.503 174.900 -0.277 0.000 1.168 200 G CA 1.392 46.304 45.100 -0.313 0.000 0.771 200 G HN 0.353 nan 8.290 nan 0.000 0.551 201 V N 0.546 120.353 119.914 -0.179 0.000 2.295 201 V HA -0.165 3.950 4.120 -0.008 0.000 0.246 201 V C 2.617 178.619 176.094 -0.152 0.000 1.049 201 V CA 2.274 64.493 62.300 -0.135 0.000 1.024 201 V CB -0.633 31.144 31.823 -0.076 0.000 0.648 201 V HN 0.440 nan 8.190 nan 0.000 0.447 202 E N -0.304 119.802 120.200 -0.157 0.000 2.097 202 E HA -0.256 4.089 4.350 -0.008 0.000 0.196 202 E C 2.168 178.632 176.600 -0.227 0.000 1.000 202 E CA 1.344 57.653 56.400 -0.153 0.000 0.804 202 E CB -0.065 29.564 29.700 -0.118 0.000 0.740 202 E HN 0.497 nan 8.360 nan 0.000 0.454 203 Q N -1.040 118.528 119.800 -0.388 0.000 2.403 203 Q HA 0.094 4.429 4.340 -0.008 0.000 0.203 203 Q C 0.685 176.536 176.000 -0.248 0.000 0.932 203 Q CA 0.746 56.319 55.803 -0.384 0.000 0.945 203 Q CB 1.049 29.387 28.738 -0.666 0.000 1.045 203 Q HN 0.375 nan 8.270 nan 0.000 0.511 204 G N 1.416 110.093 108.800 -0.206 0.000 2.272 204 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.280 204 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.280 204 G C 0.345 175.155 174.900 -0.151 0.000 1.067 204 G CA 0.324 45.334 45.100 -0.150 0.000 0.902 204 G HN 0.322 nan 8.290 nan 0.000 0.500 205 V N -2.914 116.892 119.914 -0.180 0.000 3.096 205 V HA 0.472 4.587 4.120 -0.008 0.000 0.306 205 V C 1.135 177.144 176.094 -0.142 0.000 1.088 205 V CA 0.481 62.676 62.300 -0.175 0.000 1.129 205 V CB 1.186 32.875 31.823 -0.223 0.000 1.014 205 V HN 0.170 nan 8.190 nan 0.000 0.486 206 D N 2.449 122.769 120.400 -0.133 0.000 2.271 206 D HA 0.177 4.812 4.640 -0.008 0.000 0.206 206 D C 0.606 176.852 176.300 -0.090 0.000 0.967 206 D CA 1.393 55.335 54.000 -0.096 0.000 0.867 206 D CB 0.435 41.190 40.800 -0.076 0.000 0.960 206 D HN 0.824 nan 8.370 nan 0.000 0.509 207 M N -0.864 118.653 119.600 -0.139 0.000 2.643 207 M HA 0.400 4.875 4.480 -0.008 0.000 0.276 207 M C -1.977 174.195 176.300 -0.213 0.000 1.200 207 M CA -0.896 54.335 55.300 -0.115 0.000 0.863 207 M CB 2.419 35.001 32.600 -0.031 0.000 1.711 207 M HN -0.420 nan 8.290 nan 0.000 0.492 208 I N 2.344 122.847 120.570 -0.112 0.000 2.441 208 I HA 0.506 4.671 4.170 -0.008 0.000 0.295 208 I C -1.251 174.937 176.117 0.118 0.000 0.994 208 I CA -0.680 60.551 61.300 -0.116 0.000 1.144 208 I CB 1.410 39.370 38.000 -0.068 0.000 1.314 208 I HN 0.579 nan 8.210 nan 0.000 0.445 209 F N 4.421 124.329 119.950 -0.069 0.000 2.334 209 F HA 0.555 5.077 4.527 -0.008 0.000 0.367 209 F C 0.714 176.492 175.800 -0.038 0.000 1.115 209 F CA -1.614 56.361 58.000 -0.042 0.000 1.116 209 F CB 0.863 39.846 39.000 -0.028 0.000 1.230 209 F HN 0.454 nan 8.300 nan 0.000 0.484 210 A N 2.685 125.592 122.820 0.146 0.000 2.252 210 A HA 0.557 4.872 4.320 -0.008 0.000 0.309 210 A C 0.371 178.004 177.584 0.083 0.000 1.285 210 A CA -0.402 51.683 52.037 0.079 0.000 0.900 210 A CB 0.186 19.214 19.000 0.047 0.000 1.157 210 A HN 0.587 nan 8.150 nan 0.000 0.536 211 S N 1.292 117.049 115.700 0.094 0.000 2.562 211 S HA 0.357 4.822 4.470 -0.008 0.000 0.281 211 S C 0.220 174.941 174.600 0.201 0.000 1.333 211 S CA 0.189 58.465 58.200 0.126 0.000 1.052 211 S CB -0.214 63.047 63.200 0.101 0.000 0.884 211 S HN 1.319 nan 8.310 nan 0.000 0.506 212 F N 1.279 121.213 119.950 -0.026 0.000 3.080 212 F HA -0.166 4.357 4.527 -0.007 0.000 0.292 212 F C -0.450 175.322 175.800 -0.048 0.000 0.891 212 F CA -0.230 57.745 58.000 -0.042 0.000 1.086 212 F CB -1.340 37.634 39.000 -0.044 0.000 1.095 212 F HN 0.395 nan 8.300 nan 0.000 0.633 213 I N 1.571 122.093 120.570 -0.080 0.000 2.533 213 I HA 0.057 4.222 4.170 -0.008 0.000 0.284 213 I C 1.463 177.426 176.117 -0.256 0.000 1.109 213 I CA 0.523 61.737 61.300 -0.143 0.000 1.412 213 I CB 1.045 39.001 38.000 -0.074 0.000 1.396 213 I HN 0.324 nan 8.210 nan 0.000 0.543 214 R N 2.912 123.237 120.500 -0.291 0.000 2.369 214 R HA 0.139 4.474 4.340 -0.008 0.000 0.210 214 R C 0.128 176.309 176.300 -0.199 0.000 0.881 214 R CA 0.160 56.067 56.100 -0.322 0.000 1.031 214 R CB 0.586 30.633 30.300 -0.423 0.000 1.184 214 R HN 0.803 nan 8.270 nan 0.000 0.581 215 S N -1.932 113.682 115.700 -0.143 0.000 2.625 215 S HA 0.571 5.036 4.470 -0.008 0.000 0.271 215 S C 0.410 174.969 174.600 -0.069 0.000 1.161 215 S CA -0.437 57.706 58.200 -0.096 0.000 0.820 215 S CB 1.629 64.781 63.200 -0.080 0.000 1.137 215 S HN -0.008 nan 8.310 nan 0.000 0.470 216 A N 0.860 123.648 122.820 -0.053 0.000 1.898 216 A HA -0.025 4.290 4.320 -0.008 0.000 0.216 216 A C 1.955 179.520 177.584 -0.032 0.000 1.181 216 A CA 1.719 53.732 52.037 -0.040 0.000 0.620 216 A CB -1.210 17.770 19.000 -0.034 0.000 0.819 216 A HN 1.002 nan 8.150 nan 0.000 0.442 217 E N 0.018 120.200 120.200 -0.029 0.000 2.130 217 E HA -0.305 4.040 4.350 -0.008 0.000 0.196 217 E C 1.990 178.578 176.600 -0.019 0.000 0.998 217 E CA 1.596 57.983 56.400 -0.021 0.000 0.806 217 E CB -0.245 29.445 29.700 -0.017 0.000 0.738 217 E HN 0.773 nan 8.360 nan 0.000 0.459 218 Q N -0.009 119.775 119.800 -0.028 0.000 2.170 218 Q HA -0.132 4.203 4.340 -0.008 0.000 0.203 218 Q C 2.342 178.332 176.000 -0.017 0.000 0.976 218 Q CA 1.504 57.293 55.803 -0.024 0.000 0.858 218 Q CB 0.089 28.802 28.738 -0.041 0.000 0.907 218 Q HN 0.246 nan 8.270 nan 0.000 0.433 219 V N 0.357 120.258 119.914 -0.022 0.000 2.407 219 V HA -0.215 3.900 4.120 -0.008 0.000 0.248 219 V C 2.222 178.311 176.094 -0.009 0.000 1.055 219 V CA 1.916 64.207 62.300 -0.015 0.000 1.049 219 V CB -1.182 30.630 31.823 -0.018 0.000 0.662 219 V HN 0.513 nan 8.190 nan 0.000 0.455 220 G N -0.066 108.729 108.800 -0.009 0.000 2.418 220 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.217 220 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.217 220 G C 1.218 176.117 174.900 -0.001 0.000 1.158 220 G CA 1.016 46.113 45.100 -0.005 0.000 0.771 220 G HN 0.509 nan 8.290 nan 0.000 0.545 221 D N 0.384 120.785 120.400 0.000 0.000 2.123 221 D HA -0.113 4.522 4.640 -0.008 0.000 0.196 221 D C 2.759 179.063 176.300 0.007 0.000 0.992 221 D CA 0.939 54.942 54.000 0.006 0.000 0.833 221 D CB -0.538 40.269 40.800 0.010 0.000 0.954 221 D HN 0.226 nan 8.370 nan 0.000 0.455 222 V N 0.887 120.804 119.914 0.004 0.000 2.295 222 V HA -0.249 3.866 4.120 -0.008 0.000 0.246 222 V C 2.559 178.651 176.094 -0.003 0.000 1.049 222 V CA 1.754 64.055 62.300 0.002 0.000 1.024 222 V CB -0.452 31.372 31.823 0.001 0.000 0.648 222 V HN 0.066 nan 8.190 nan 0.000 0.447 223 R N 0.671 121.169 120.500 -0.003 0.000 2.081 223 R HA -0.169 4.166 4.340 -0.008 0.000 0.235 223 R C 2.227 178.525 176.300 -0.003 0.000 1.131 223 R CA 1.732 57.828 56.100 -0.005 0.000 0.960 223 R CB -0.309 29.988 30.300 -0.005 0.000 0.856 223 R HN 0.500 nan 8.270 nan 0.000 0.436 224 K N -0.299 120.102 120.400 0.001 0.000 2.057 224 K HA -0.026 4.289 4.320 -0.008 0.000 0.206 224 K C 2.090 178.693 176.600 0.006 0.000 1.050 224 K CA 1.317 57.607 56.287 0.004 0.000 0.935 224 K CB -0.187 32.316 32.500 0.007 0.000 0.715 224 K HN 0.255 nan 8.250 nan 0.000 0.439 225 A N 1.262 124.087 122.820 0.007 0.000 2.019 225 A HA -0.105 4.210 4.320 -0.008 0.000 0.219 225 A C 2.025 179.612 177.584 0.004 0.000 1.164 225 A CA 1.187 53.230 52.037 0.011 0.000 0.644 225 A CB -0.530 18.479 19.000 0.015 0.000 0.805 225 A HN 0.174 nan 8.150 nan 0.000 0.449 226 L N -1.326 119.894 121.223 -0.006 0.000 2.313 226 L HA 0.171 4.506 4.340 -0.008 0.000 0.214 226 L C 1.532 178.395 176.870 -0.012 0.000 1.119 226 L CA 0.400 55.230 54.840 -0.017 0.000 0.809 226 L CB -0.870 41.173 42.059 -0.026 0.000 0.933 226 L HN 0.625 nan 8.230 nan 0.000 0.449 227 G N 0.041 108.839 108.800 -0.005 0.000 2.894 227 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.247 227 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.247 227 G C -1.910 172.986 174.900 -0.005 0.000 1.442 227 G CA -0.343 44.756 45.100 -0.002 0.000 0.897 227 G HN 0.067 nan 8.290 nan 0.000 0.550 228 P HA -0.084 nan 4.420 nan 0.000 0.217 228 P C 1.676 178.972 177.300 -0.007 0.000 1.151 228 P CA 2.078 65.177 63.100 -0.003 0.000 0.849 228 P CB -0.031 31.669 31.700 0.000 0.000 0.787 229 K N -1.595 118.799 120.400 -0.010 0.000 2.418 229 K HA 0.136 4.451 4.320 -0.008 0.000 0.195 229 K C 1.784 178.369 176.600 -0.026 0.000 1.035 229 K CA 0.947 57.225 56.287 -0.016 0.000 1.003 229 K CB -0.300 32.190 32.500 -0.018 0.000 0.793 229 K HN 0.145 nan 8.250 nan 0.000 0.494 230 G N 2.209 110.993 108.800 -0.025 0.000 3.434 230 G HA2 -0.074 3.881 3.960 -0.008 0.000 0.258 230 G HA3 -0.074 3.881 3.960 -0.008 0.000 0.258 230 G C 1.207 176.091 174.900 -0.027 0.000 1.128 230 G CA -0.431 44.648 45.100 -0.034 0.000 0.792 230 G HN 0.237 nan 8.290 nan 0.000 0.539 231 R N -0.180 120.309 120.500 -0.018 0.000 2.148 231 R HA 0.023 4.358 4.340 -0.008 0.000 0.223 231 R C 0.458 176.751 176.300 -0.011 0.000 1.088 231 R CA 1.170 57.263 56.100 -0.011 0.000 0.985 231 R CB -0.130 30.166 30.300 -0.006 0.000 0.880 231 R HN -0.003 nan 8.270 nan 0.000 0.451 232 D N 1.002 121.393 120.400 -0.014 0.000 2.349 232 D HA 0.172 4.807 4.640 -0.008 0.000 0.224 232 D C 0.327 176.615 176.300 -0.019 0.000 1.029 232 D CA 0.340 54.333 54.000 -0.012 0.000 0.879 232 D CB 0.146 40.940 40.800 -0.010 0.000 0.906 232 D HN 0.275 nan 8.370 nan 0.000 0.528 233 I N 1.080 121.633 120.570 -0.028 0.000 2.365 233 I HA 0.125 4.290 4.170 -0.008 0.000 0.291 233 I C 0.619 176.723 176.117 -0.022 0.000 1.004 233 I CA -0.499 60.779 61.300 -0.038 0.000 1.311 233 I CB 1.050 39.014 38.000 -0.059 0.000 1.401 233 I HN -0.354 nan 8.210 nan 0.000 0.491 234 M N 6.613 126.205 119.600 -0.013 0.000 2.217 234 M HA 0.331 4.806 4.480 -0.008 0.000 0.354 234 M C -0.511 175.801 176.300 0.020 0.000 1.225 234 M CA 0.225 55.532 55.300 0.011 0.000 1.137 234 M CB 0.636 33.255 32.600 0.031 0.000 1.576 234 M HN 0.375 nan 8.290 nan 0.000 0.461 235 I N 4.385 124.970 120.570 0.025 0.000 2.330 235 I HA 0.292 4.457 4.170 -0.008 0.000 0.289 235 I C -0.592 175.557 176.117 0.054 0.000 1.001 235 I CA -0.553 60.769 61.300 0.037 0.000 1.193 235 I CB 0.853 38.862 38.000 0.015 0.000 1.345 235 I HN 0.468 nan 8.210 nan 0.000 0.461 236 I N 5.886 126.520 120.570 0.107 0.000 2.312 236 I HA 0.222 4.387 4.170 -0.008 0.000 0.290 236 I C -0.013 176.124 176.117 0.032 0.000 1.008 236 I CA -0.535 60.805 61.300 0.068 0.000 1.226 236 I CB 1.009 39.064 38.000 0.092 0.000 1.371 236 I HN 0.524 nan 8.210 nan 0.000 0.468 237 C N 6.333 125.626 119.300 -0.011 0.000 2.415 237 C HA 0.281 4.737 4.460 -0.008 0.000 0.369 237 C C 0.922 175.888 174.990 -0.040 0.000 1.279 237 C CA -0.848 58.161 59.018 -0.016 0.000 1.886 237 C CB -0.186 27.537 27.740 -0.029 0.000 2.468 237 C HN 0.603 nan 8.230 nan 0.000 0.553 238 K N 3.551 123.940 120.400 -0.018 0.000 2.276 238 K HA 0.426 4.741 4.320 -0.008 0.000 0.285 238 K C -0.384 176.205 176.600 -0.018 0.000 1.062 238 K CA -0.115 56.158 56.287 -0.024 0.000 0.918 238 K CB 0.505 33.015 32.500 0.018 0.000 1.055 238 K HN 0.491 nan 8.250 nan 0.000 0.477 239 I N 3.695 124.243 120.570 -0.036 0.000 2.304 239 I HA 0.095 4.260 4.170 -0.008 0.000 0.291 239 I C 0.676 176.783 176.117 -0.015 0.000 1.018 239 I CA 0.258 61.531 61.300 -0.045 0.000 1.260 239 I CB 0.995 38.962 38.000 -0.055 0.000 1.390 239 I HN 0.792 nan 8.210 nan 0.000 0.475 240 E N 4.040 124.241 120.200 0.002 0.000 2.603 240 E HA 0.069 4.415 4.350 -0.008 0.000 0.224 240 E C -0.055 176.589 176.600 0.073 0.000 0.896 240 E CA -0.103 56.343 56.400 0.077 0.000 1.224 240 E CB 0.837 30.673 29.700 0.227 0.000 1.206 240 E HN 0.742 nan 8.360 nan 0.000 0.576 241 N N -0.486 118.201 118.700 -0.022 0.000 2.972 241 N HA -0.017 4.718 4.740 -0.008 0.000 0.262 241 N C 0.692 176.140 175.510 -0.104 0.000 1.478 241 N CA -0.348 52.683 53.050 -0.032 0.000 0.841 241 N CB 0.422 38.899 38.487 -0.016 0.000 1.512 241 N HN -0.062 nan 8.380 nan 0.000 0.548 242 H N -0.975 118.070 119.070 -0.041 0.000 2.390 242 H HA -0.093 4.457 4.556 -0.009 0.000 0.298 242 H C 1.142 176.436 175.328 -0.057 0.000 1.106 242 H CA 2.280 58.304 56.048 -0.041 0.000 1.297 242 H CB -0.184 29.562 29.762 -0.026 0.000 1.375 242 H HN 0.634 nan 8.280 nan 0.000 0.509 243 Q N 0.412 119.753 119.800 -0.766 0.000 2.079 243 Q HA -0.010 4.325 4.340 -0.008 0.000 0.200 243 Q C 2.836 178.681 176.000 -0.258 0.000 0.974 243 Q CA 1.052 56.579 55.803 -0.460 0.000 0.840 243 Q CB -0.174 28.276 28.738 -0.481 0.000 0.898 243 Q HN 0.693 nan 8.270 nan 0.000 0.430 244 G N 0.510 109.150 108.800 -0.267 0.000 2.422 244 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.218 244 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.218 244 G C 1.517 176.350 174.900 -0.113 0.000 1.146 244 G CA 0.840 45.831 45.100 -0.180 0.000 0.769 244 G HN 0.195 nan 8.290 nan 0.000 0.547 245 V N 0.172 120.031 119.914 -0.093 0.000 2.307 245 V HA -0.205 3.910 4.120 -0.008 0.000 0.245 245 V C 2.819 178.891 176.094 -0.036 0.000 1.045 245 V CA 2.147 64.418 62.300 -0.047 0.000 1.024 245 V CB -0.639 31.173 31.823 -0.019 0.000 0.651 245 V HN 0.364 nan 8.190 nan 0.000 0.449 246 Q N 0.183 119.964 119.800 -0.031 0.000 2.061 246 Q HA -0.192 4.143 4.340 -0.008 0.000 0.204 246 Q C 1.691 177.670 176.000 -0.034 0.000 0.984 246 Q CA 1.744 57.538 55.803 -0.015 0.000 0.846 246 Q CB -0.147 28.595 28.738 0.005 0.000 0.902 246 Q HN 0.562 nan 8.270 nan 0.000 0.421 247 N N 0.131 118.796 118.700 -0.058 0.000 2.370 247 N HA -0.020 4.715 4.740 -0.008 0.000 0.198 247 N C 1.081 176.559 175.510 -0.054 0.000 1.156 247 N CA 0.081 53.097 53.050 -0.057 0.000 0.839 247 N CB 0.172 38.613 38.487 -0.076 0.000 0.989 247 N HN 0.211 nan 8.380 nan 0.000 0.468 248 I N 1.331 121.871 120.570 -0.049 0.000 2.248 248 I HA -0.288 3.877 4.170 -0.008 0.000 0.248 248 I C 1.341 177.434 176.117 -0.040 0.000 1.107 248 I CA 1.659 62.931 61.300 -0.047 0.000 1.373 248 I CB 0.008 37.983 38.000 -0.040 0.000 1.055 248 I HN 0.010 nan 8.210 nan 0.000 0.418 249 D N -0.168 120.211 120.400 -0.036 0.000 2.097 249 D HA -0.149 4.486 4.640 -0.008 0.000 0.195 249 D C 2.470 178.750 176.300 -0.033 0.000 0.989 249 D CA 1.853 55.834 54.000 -0.033 0.000 0.827 249 D CB -0.374 40.408 40.800 -0.030 0.000 0.966 249 D HN 0.540 nan 8.370 nan 0.000 0.456 250 S N 0.254 115.934 115.700 -0.034 0.000 2.387 250 S HA -0.053 4.412 4.470 -0.008 0.000 0.226 250 S C 2.306 176.885 174.600 -0.035 0.000 1.026 250 S CA 0.287 58.467 58.200 -0.033 0.000 0.972 250 S CB -0.565 62.616 63.200 -0.033 0.000 0.814 250 S HN 0.207 nan 8.310 nan 0.000 0.477 251 I N 1.709 122.254 120.570 -0.042 0.000 2.127 251 I HA -0.175 3.990 4.170 -0.008 0.000 0.241 251 I C 2.451 178.547 176.117 -0.036 0.000 1.075 251 I CA 1.500 62.774 61.300 -0.043 0.000 1.334 251 I CB -0.479 37.487 38.000 -0.055 0.000 1.040 251 I HN 0.258 nan 8.210 nan 0.000 0.405 252 I N 0.537 121.086 120.570 -0.036 0.000 2.163 252 I HA -0.340 3.825 4.170 -0.008 0.000 0.243 252 I C 2.632 178.733 176.117 -0.027 0.000 1.085 252 I CA 1.670 62.952 61.300 -0.031 0.000 1.347 252 I CB -0.395 37.586 38.000 -0.031 0.000 1.044 252 I HN 0.300 nan 8.210 nan 0.000 0.408 253 E N 0.797 120.981 120.200 -0.027 0.000 2.097 253 E HA -0.263 4.082 4.350 -0.008 0.000 0.196 253 E C 1.953 178.541 176.600 -0.021 0.000 1.000 253 E CA 1.422 57.808 56.400 -0.024 0.000 0.804 253 E CB 0.137 29.822 29.700 -0.025 0.000 0.740 253 E HN 0.368 nan 8.360 nan 0.000 0.454 254 E N 0.398 120.585 120.200 -0.021 0.000 2.285 254 E HA -0.027 4.318 4.350 -0.008 0.000 0.194 254 E C 1.059 177.650 176.600 -0.015 0.000 0.997 254 E CA 0.607 56.997 56.400 -0.018 0.000 0.845 254 E CB 0.188 29.876 29.700 -0.020 0.000 0.782 254 E HN 0.246 nan 8.360 nan 0.000 0.491 255 S N 0.258 115.948 115.700 -0.016 0.000 2.730 255 S HA 0.237 4.702 4.470 -0.008 0.000 0.284 255 S C 0.515 175.110 174.600 -0.007 0.000 1.153 255 S CA -0.711 57.482 58.200 -0.011 0.000 0.995 255 S CB 1.413 64.604 63.200 -0.015 0.000 1.058 255 S HN -0.179 nan 8.310 nan 0.000 0.552 256 D N 0.105 120.505 120.400 0.000 0.000 2.369 256 D HA 0.363 4.998 4.640 -0.008 0.000 0.211 256 D C 0.763 177.064 176.300 0.002 0.000 1.077 256 D CA 0.676 54.679 54.000 0.004 0.000 0.842 256 D CB 0.550 41.358 40.800 0.014 0.000 0.947 256 D HN 0.815 nan 8.370 nan 0.000 0.509 257 G N 0.231 109.027 108.800 -0.007 0.000 2.320 257 G HA2 0.303 4.258 3.960 -0.008 0.000 0.297 257 G HA3 0.303 4.258 3.960 -0.008 0.000 0.297 257 G C -1.985 172.891 174.900 -0.040 0.000 1.344 257 G CA -0.755 44.332 45.100 -0.022 0.000 0.851 257 G HN -0.055 nan 8.290 nan 0.000 0.567 258 I N 0.555 121.086 120.570 -0.065 0.000 2.686 258 I HA 0.555 4.720 4.170 -0.008 0.000 0.295 258 I C -0.251 175.787 176.117 -0.131 0.000 1.114 258 I CA -0.716 60.535 61.300 -0.082 0.000 1.038 258 I CB 1.981 39.944 38.000 -0.061 0.000 1.238 258 I HN 0.751 nan 8.210 nan 0.000 0.420 259 M N 6.011 125.518 119.600 -0.155 0.000 2.227 259 M HA 0.486 4.961 4.480 -0.008 0.000 0.335 259 M C -1.492 174.741 176.300 -0.112 0.000 1.053 259 M CA -0.661 54.528 55.300 -0.184 0.000 0.973 259 M CB 1.576 34.000 32.600 -0.293 0.000 1.623 259 M HN 0.279 nan 8.290 nan 0.000 0.434 260 V N 5.218 125.078 119.914 -0.090 0.000 2.372 260 V HA 0.349 4.464 4.120 -0.008 0.000 0.261 260 V C 0.522 176.587 176.094 -0.049 0.000 1.055 260 V CA -0.451 61.815 62.300 -0.057 0.000 0.930 260 V CB 0.420 32.217 31.823 -0.043 0.000 1.031 260 V HN 0.895 nan 8.190 nan 0.000 0.479 261 A N 5.327 128.127 122.820 -0.034 0.000 3.015 261 A HA 0.419 4.734 4.320 -0.008 0.000 0.293 261 A C 1.433 179.012 177.584 -0.008 0.000 1.572 261 A CA -0.502 51.524 52.037 -0.018 0.000 1.274 261 A CB -0.272 18.728 19.000 0.001 0.000 1.156 261 A HN 0.863 nan 8.150 nan 0.000 0.562 262 R N 1.241 121.734 120.500 -0.011 0.000 2.113 262 R HA -0.197 4.138 4.340 -0.008 0.000 0.244 262 R C 2.313 178.613 176.300 -0.001 0.000 1.142 262 R CA 2.252 58.348 56.100 -0.006 0.000 0.953 262 R CB -0.487 29.809 30.300 -0.007 0.000 0.860 262 R HN 0.665 nan 8.270 nan 0.000 0.438 263 G N 0.393 109.195 108.800 0.003 0.000 2.440 263 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.218 263 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.218 263 G C 0.694 175.595 174.900 0.003 0.000 1.154 263 G CA 1.485 46.588 45.100 0.006 0.000 0.767 263 G HN 0.343 nan 8.290 nan 0.000 0.552 264 D N 0.165 120.569 120.400 0.007 0.000 2.103 264 D HA 0.009 4.644 4.640 -0.008 0.000 0.199 264 D C 2.543 178.849 176.300 0.011 0.000 0.978 264 D CA 0.300 54.307 54.000 0.012 0.000 0.829 264 D CB -0.157 40.662 40.800 0.032 0.000 0.981 264 D HN 0.247 nan 8.370 nan 0.000 0.464 265 L N 0.813 122.043 121.223 0.012 0.000 2.021 265 L HA -0.167 4.168 4.340 -0.008 0.000 0.215 265 L C 2.510 179.374 176.870 -0.010 0.000 1.074 265 L CA 1.528 56.371 54.840 0.006 0.000 0.760 265 L CB -0.779 41.281 42.059 0.002 0.000 0.889 265 L HN 0.186 nan 8.230 nan 0.000 0.433 266 G N -1.059 107.733 108.800 -0.013 0.000 2.535 266 G HA2 -0.110 3.845 3.960 -0.008 0.000 0.218 266 G HA3 -0.110 3.845 3.960 -0.008 0.000 0.218 266 G C 1.509 176.380 174.900 -0.047 0.000 1.122 266 G CA 0.617 45.704 45.100 -0.022 0.000 0.769 266 G HN 0.232 nan 8.290 nan 0.000 0.549 267 V N 1.180 121.054 119.914 -0.067 0.000 2.427 267 V HA -0.117 3.998 4.120 -0.008 0.000 0.248 267 V C 2.523 178.453 176.094 -0.272 0.000 1.051 267 V CA 2.324 64.545 62.300 -0.131 0.000 1.048 267 V CB -0.221 31.535 31.823 -0.111 0.000 0.666 267 V HN 0.787 nan 8.190 nan 0.000 0.456 268 E N -0.769 119.301 120.200 -0.217 0.000 2.539 268 E HA 0.267 4.612 4.350 -0.008 0.000 0.215 268 E C 0.389 176.922 176.600 -0.111 0.000 0.965 268 E CA -0.068 56.177 56.400 -0.259 0.000 1.019 268 E CB 0.346 29.936 29.700 -0.184 0.000 1.059 268 E HN 0.510 nan 8.360 nan 0.000 0.496 269 I N 2.737 123.272 120.570 -0.059 0.000 2.378 269 I HA 0.342 4.507 4.170 -0.008 0.000 0.291 269 I C -2.386 173.718 176.117 -0.021 0.000 0.992 269 I CA -3.058 58.228 61.300 -0.023 0.000 1.154 269 I CB 1.554 39.553 38.000 -0.001 0.000 1.315 269 I HN -0.193 nan 8.210 nan 0.000 0.448 270 P HA -0.033 nan 4.420 nan 0.000 0.265 270 P C 0.485 177.782 177.300 -0.005 0.000 1.187 270 P CA 0.074 63.170 63.100 -0.007 0.000 0.766 270 P CB 0.763 32.461 31.700 -0.003 0.000 0.820 271 A N 4.042 126.861 122.820 -0.003 0.000 1.940 271 A HA -0.230 4.085 4.320 -0.008 0.000 0.219 271 A C 1.904 179.489 177.584 0.001 0.000 1.176 271 A CA 1.763 53.800 52.037 -0.000 0.000 0.631 271 A CB -0.966 18.035 19.000 0.002 0.000 0.814 271 A HN 0.689 nan 8.150 nan 0.000 0.446 272 E N 0.656 120.857 120.200 0.002 0.000 2.150 272 E HA -0.211 4.134 4.350 -0.008 0.000 0.193 272 E C 1.625 178.226 176.600 0.002 0.000 0.985 272 E CA 1.522 57.924 56.400 0.003 0.000 0.814 272 E CB -0.431 29.271 29.700 0.003 0.000 0.752 272 E HN 0.664 nan 8.360 nan 0.000 0.466 273 K N 0.692 121.092 120.400 0.001 0.000 2.155 273 K HA 0.011 4.326 4.320 -0.008 0.000 0.203 273 K C 2.318 178.919 176.600 0.001 0.000 1.052 273 K CA 1.024 57.312 56.287 0.001 0.000 0.948 273 K CB 0.044 32.545 32.500 0.001 0.000 0.728 273 K HN -0.024 nan 8.250 nan 0.000 0.448 274 V N 1.188 121.102 119.914 0.000 0.000 2.407 274 V HA -0.225 3.890 4.120 -0.008 0.000 0.248 274 V C 2.256 178.350 176.094 0.000 0.000 1.055 274 V CA 1.424 63.724 62.300 -0.000 0.000 1.049 274 V CB -0.399 31.423 31.823 -0.002 0.000 0.662 274 V HN 0.067 nan 8.190 nan 0.000 0.455 275 V N -0.117 119.799 119.914 0.003 0.000 2.332 275 V HA -0.246 3.869 4.120 -0.008 0.000 0.248 275 V C 2.392 178.490 176.094 0.006 0.000 1.055 275 V CA 2.113 64.416 62.300 0.006 0.000 1.038 275 V CB -0.505 31.323 31.823 0.008 0.000 0.651 275 V HN 0.439 nan 8.190 nan 0.000 0.450 276 V N 0.086 120.001 119.914 0.003 0.000 2.379 276 V HA -0.163 3.952 4.120 -0.008 0.000 0.245 276 V C 2.692 178.785 176.094 -0.001 0.000 1.044 276 V CA 1.671 63.971 62.300 0.001 0.000 1.036 276 V CB -1.108 30.715 31.823 -0.001 0.000 0.664 276 V HN 0.543 nan 8.190 nan 0.000 0.453 277 A N -0.364 122.454 122.820 -0.002 0.000 1.940 277 A HA -0.344 3.971 4.320 -0.008 0.000 0.219 277 A C 2.269 179.849 177.584 -0.006 0.000 1.176 277 A CA 2.314 54.348 52.037 -0.005 0.000 0.631 277 A CB -0.582 18.415 19.000 -0.004 0.000 0.814 277 A HN 0.632 nan 8.150 nan 0.000 0.446 278 Q N -0.135 119.663 119.800 -0.003 0.000 2.050 278 Q HA -0.233 4.102 4.340 -0.008 0.000 0.202 278 Q C 1.959 177.962 176.000 0.004 0.000 0.980 278 Q CA 1.996 57.797 55.803 -0.002 0.000 0.840 278 Q CB -0.168 28.571 28.738 0.001 0.000 0.898 278 Q HN 0.697 nan 8.270 nan 0.000 0.424 279 K N 0.113 120.518 120.400 0.008 0.000 2.063 279 K HA -0.140 4.175 4.320 -0.008 0.000 0.208 279 K C 2.118 178.719 176.600 0.002 0.000 1.048 279 K CA 1.612 57.906 56.287 0.012 0.000 0.928 279 K CB -0.165 32.340 32.500 0.007 0.000 0.713 279 K HN 0.298 nan 8.250 nan 0.000 0.442 280 I N 0.638 121.204 120.570 -0.006 0.000 2.202 280 I HA -0.276 3.889 4.170 -0.008 0.000 0.242 280 I C 2.037 178.147 176.117 -0.013 0.000 1.091 280 I CA 0.936 62.228 61.300 -0.012 0.000 1.368 280 I CB -0.177 37.815 38.000 -0.014 0.000 1.058 280 I HN 0.046 nan 8.210 nan 0.000 0.410 281 L N 0.263 121.479 121.223 -0.013 0.000 2.093 281 L HA -0.153 4.182 4.340 -0.008 0.000 0.208 281 L C 2.304 179.168 176.870 -0.011 0.000 1.085 281 L CA 1.762 56.592 54.840 -0.017 0.000 0.755 281 L CB -0.544 41.501 42.059 -0.024 0.000 0.904 281 L HN 0.155 nan 8.230 nan 0.000 0.435 282 I N -1.563 119.008 120.570 0.001 0.000 2.179 282 I HA -0.310 3.855 4.170 -0.008 0.000 0.242 282 I C 2.444 178.579 176.117 0.030 0.000 1.088 282 I CA 1.192 62.502 61.300 0.018 0.000 1.357 282 I CB -0.290 37.733 38.000 0.038 0.000 1.051 282 I HN 0.154 nan 8.210 nan 0.000 0.409 283 S N 0.509 116.224 115.700 0.024 0.000 2.370 283 S HA -0.205 4.260 4.470 -0.008 0.000 0.226 283 S C 1.936 176.532 174.600 -0.006 0.000 1.033 283 S CA 1.368 59.575 58.200 0.012 0.000 1.011 283 S CB -0.201 62.987 63.200 -0.020 0.000 0.852 283 S HN 0.345 nan 8.310 nan 0.000 0.457 284 K N 0.319 120.711 120.400 -0.015 0.000 2.063 284 K HA -0.091 4.225 4.320 -0.008 0.000 0.208 284 K C 2.316 178.903 176.600 -0.022 0.000 1.048 284 K CA 1.520 57.793 56.287 -0.023 0.000 0.928 284 K CB -0.387 32.098 32.500 -0.025 0.000 0.713 284 K HN 0.375 nan 8.250 nan 0.000 0.442 285 C N 0.859 120.149 119.300 -0.016 0.000 2.440 285 C HA -0.042 4.413 4.460 -0.008 0.000 0.278 285 C C 2.147 177.128 174.990 -0.015 0.000 1.295 285 C CA 0.552 59.559 59.018 -0.018 0.000 1.738 285 C CB -1.277 26.451 27.740 -0.019 0.000 1.987 285 C HN 0.528 nan 8.230 nan 0.000 0.492 286 N N 0.953 119.658 118.700 0.008 0.000 2.104 286 N HA -0.143 4.592 4.740 -0.008 0.000 0.190 286 N C 1.559 177.049 175.510 -0.032 0.000 1.024 286 N CA 1.404 54.467 53.050 0.021 0.000 0.853 286 N CB -0.159 38.398 38.487 0.117 0.000 1.008 286 N HN 0.316 nan 8.380 nan 0.000 0.424 287 V N 1.279 121.170 119.914 -0.038 0.000 2.358 287 V HA -0.158 3.957 4.120 -0.008 0.000 0.246 287 V C 2.291 178.342 176.094 -0.071 0.000 1.047 287 V CA 1.749 64.008 62.300 -0.069 0.000 1.035 287 V CB -0.831 30.959 31.823 -0.056 0.000 0.658 287 V HN 0.352 nan 8.190 nan 0.000 0.452 288 A N -0.165 122.625 122.820 -0.050 0.000 2.125 288 A HA 0.160 4.475 4.320 -0.008 0.000 0.219 288 A C 2.029 179.585 177.584 -0.047 0.000 1.156 288 A CA 1.250 53.261 52.037 -0.042 0.000 0.671 288 A CB -0.930 18.051 19.000 -0.032 0.000 0.794 288 A HN 1.365 nan 8.150 nan 0.000 0.459 289 G N -1.007 107.756 108.800 -0.061 0.000 2.221 289 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.265 289 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.265 289 G C -0.007 174.876 174.900 -0.028 0.000 1.041 289 G CA 0.776 45.842 45.100 -0.056 0.000 0.807 289 G HN 0.640 nan 8.290 nan 0.000 0.502 290 K N 0.365 120.750 120.400 -0.025 0.000 2.316 290 K HA 0.541 4.856 4.320 -0.008 0.000 0.251 290 K C -2.494 174.095 176.600 -0.018 0.000 0.934 290 K CA -2.283 53.994 56.287 -0.017 0.000 0.802 290 K CB 2.567 35.056 32.500 -0.018 0.000 1.171 290 K HN -0.057 nan 8.250 nan 0.000 0.426 291 P HA 0.014 nan 4.420 nan 0.000 0.269 291 P C -1.039 176.240 177.300 -0.036 0.000 1.209 291 P CA -0.331 62.758 63.100 -0.019 0.000 0.776 291 P CB 0.810 32.506 31.700 -0.006 0.000 0.876 292 V N 4.501 124.390 119.914 -0.043 0.000 2.686 292 V HA 0.498 4.613 4.120 -0.008 0.000 0.306 292 V C -0.821 175.230 176.094 -0.073 0.000 1.065 292 V CA -0.899 61.367 62.300 -0.057 0.000 0.894 292 V CB 1.517 33.318 31.823 -0.037 0.000 1.004 292 V HN 0.291 nan 8.190 nan 0.000 0.424 293 I N 6.278 126.783 120.570 -0.109 0.000 2.404 293 I HA 0.435 4.600 4.170 -0.008 0.000 0.293 293 I C -0.235 175.818 176.117 -0.105 0.000 0.992 293 I CA -0.411 60.812 61.300 -0.127 0.000 1.149 293 I CB 1.646 39.505 38.000 -0.235 0.000 1.315 293 I HN 0.653 nan 8.210 nan 0.000 0.446 294 C N 6.881 126.134 119.300 -0.078 0.000 2.265 294 C HA 0.851 5.306 4.460 -0.008 0.000 0.332 294 C C 0.443 175.397 174.990 -0.061 0.000 1.248 294 C CA -0.124 58.857 59.018 -0.062 0.000 1.727 294 C CB -0.967 26.746 27.740 -0.046 0.000 2.348 294 C HN 0.854 nan 8.230 nan 0.000 0.519 295 A N 4.997 127.782 122.820 -0.058 0.000 2.469 295 A HA 0.968 5.283 4.320 -0.008 0.000 0.299 295 A C 0.069 177.639 177.584 -0.023 0.000 1.098 295 A CA 0.430 52.440 52.037 -0.045 0.000 0.737 295 A CB 1.029 19.987 19.000 -0.069 0.000 1.312 295 A HN 2.434 nan 8.150 nan 0.000 0.414 296 T N -1.007 113.543 114.554 -0.006 0.000 0.541 296 T HA -0.150 4.196 4.350 -0.008 0.000 0.774 296 T C -0.043 174.659 174.700 0.002 0.000 0.992 296 T CA 0.919 63.023 62.100 0.006 0.000 4.077 296 T CB -1.733 67.140 68.868 0.008 0.000 2.303 296 T HN 2.264 nan 8.240 nan 0.000 0.398 297 Q N 1.218 121.023 119.800 0.009 0.000 2.451 297 Q HA -0.237 4.098 4.340 -0.008 0.000 0.305 297 Q C 0.990 176.988 176.000 -0.002 0.000 1.345 297 Q CA 1.196 57.003 55.803 0.007 0.000 0.854 297 Q CB -1.012 27.731 28.738 0.009 0.000 1.162 297 Q HN 0.717 nan 8.270 nan 0.000 0.440 298 M N -0.699 118.897 119.600 -0.006 0.000 2.369 298 M HA 0.085 4.560 4.480 -0.008 0.000 0.254 298 M C 1.188 177.473 176.300 -0.025 0.000 1.136 298 M CA 1.256 56.544 55.300 -0.020 0.000 1.190 298 M CB 0.208 32.794 32.600 -0.024 0.000 1.289 298 M HN 0.360 nan 8.290 nan 0.000 0.468 299 L N 0.000 121.213 121.223 -0.018 0.000 3.083 299 L HA 0.211 4.546 4.340 -0.008 0.000 0.286 299 L C 1.362 178.234 176.870 0.003 0.000 1.307 299 L CA -0.160 54.673 54.840 -0.013 0.000 0.897 299 L CB 0.514 42.561 42.059 -0.019 0.000 1.306 299 L HN 0.312 nan 8.230 nan 0.000 0.569 300 E N 0.808 121.010 120.200 0.004 0.000 2.130 300 E HA -0.257 4.088 4.350 -0.008 0.000 0.196 300 E C 2.056 178.659 176.600 0.005 0.000 0.998 300 E CA 1.879 58.281 56.400 0.003 0.000 0.806 300 E CB 0.299 30.009 29.700 0.015 0.000 0.738 300 E HN 0.593 nan 8.360 nan 0.000 0.459 301 S N -0.163 115.553 115.700 0.026 0.000 2.474 301 S HA -0.105 4.360 4.470 -0.008 0.000 0.235 301 S C 1.793 176.422 174.600 0.049 0.000 0.997 301 S CA 0.589 58.818 58.200 0.049 0.000 0.949 301 S CB -0.103 63.128 63.200 0.053 0.000 0.766 301 S HN 0.242 nan 8.310 nan 0.000 0.517 302 M N 1.550 121.168 119.600 0.031 0.000 2.618 302 M HA 0.062 4.537 4.480 -0.008 0.000 0.240 302 M C 1.262 177.589 176.300 0.046 0.000 1.123 302 M CA 0.456 55.782 55.300 0.043 0.000 1.060 302 M CB -0.433 32.196 32.600 0.049 0.000 1.535 302 M HN 0.366 nan 8.290 nan 0.000 0.507 303 T N -0.499 114.008 114.554 -0.079 0.000 2.746 303 T HA -0.143 4.202 4.350 -0.008 0.000 0.267 303 T C 0.598 175.029 174.700 -0.447 0.000 1.039 303 T CA 1.500 63.394 62.100 -0.344 0.000 1.142 303 T CB -0.084 68.431 68.868 -0.589 0.000 0.866 303 T HN 0.461 nan 8.240 nan 0.000 0.444 304 Y N 0.247 120.654 120.300 0.178 0.000 2.432 304 Y HA 0.400 4.945 4.550 -0.008 0.000 0.252 304 Y C 0.480 176.558 175.900 0.296 0.000 1.097 304 Y CA -1.272 56.945 58.100 0.195 0.000 1.250 304 Y CB -0.023 38.498 38.460 0.102 0.000 1.245 304 Y HN 0.133 nan 8.280 nan 0.000 0.522 305 N N 2.635 121.517 118.700 0.304 0.000 2.417 305 N HA 0.197 4.932 4.740 -0.008 0.000 0.300 305 N C -2.124 173.281 175.510 -0.174 0.000 1.102 305 N CA -1.769 51.374 53.050 0.155 0.000 0.886 305 N CB 1.325 39.857 38.487 0.074 0.000 1.203 305 N HN -0.196 nan 8.380 nan 0.000 0.496 306 P HA -0.068 nan 4.420 nan 0.000 0.226 306 P C -0.439 176.584 177.300 -0.461 0.000 1.153 306 P CA 1.169 63.697 63.100 -0.953 0.000 0.777 306 P CB 0.533 31.903 31.700 -0.549 0.000 0.794 307 R N -0.474 119.893 120.500 -0.220 0.000 2.771 307 R HA 0.512 4.847 4.340 -0.008 0.000 0.274 307 R C -2.676 173.629 176.300 0.008 0.000 0.987 307 R CA -2.016 54.029 56.100 -0.091 0.000 0.908 307 R CB 2.007 32.259 30.300 -0.080 0.000 1.213 307 R HN -0.053 nan 8.270 nan 0.000 0.468 308 P HA 0.165 nan 4.420 nan 0.000 0.287 308 P C -0.610 176.732 177.300 0.071 0.000 1.296 308 P CA -0.521 62.629 63.100 0.082 0.000 0.811 308 P CB 0.677 32.434 31.700 0.095 0.000 1.211 309 T N -3.000 111.584 114.554 0.050 0.000 2.828 309 T HA 0.211 4.556 4.350 -0.008 0.000 0.290 309 T C 1.354 176.081 174.700 0.046 0.000 1.019 309 T CA -0.496 61.630 62.100 0.044 0.000 1.031 309 T CB 0.612 69.500 68.868 0.033 0.000 1.001 309 T HN 0.334 nan 8.240 nan 0.000 0.531 310 R N 0.518 121.044 120.500 0.043 0.000 2.096 310 R HA -0.073 4.262 4.340 -0.008 0.000 0.235 310 R C 2.444 178.760 176.300 0.027 0.000 1.127 310 R CA 1.412 57.537 56.100 0.041 0.000 0.968 310 R CB -0.957 29.366 30.300 0.039 0.000 0.861 310 R HN 0.863 nan 8.270 nan 0.000 0.440 311 A N 0.775 123.609 122.820 0.023 0.000 1.968 311 A HA -0.130 4.185 4.320 -0.008 0.000 0.217 311 A C 1.820 179.408 177.584 0.007 0.000 1.169 311 A CA 1.125 53.173 52.037 0.017 0.000 0.638 311 A CB -0.221 18.790 19.000 0.018 0.000 0.812 311 A HN 0.416 nan 8.150 nan 0.000 0.446 312 E N -0.263 119.940 120.200 0.005 0.000 2.077 312 E HA -0.139 4.206 4.350 -0.008 0.000 0.193 312 E C 1.934 178.509 176.600 -0.042 0.000 0.989 312 E CA 1.356 57.749 56.400 -0.012 0.000 0.800 312 E CB -0.283 29.414 29.700 -0.006 0.000 0.746 312 E HN 0.391 nan 8.360 nan 0.000 0.452 313 V N 1.425 121.312 119.914 -0.045 0.000 2.343 313 V HA -0.286 3.829 4.120 -0.008 0.000 0.247 313 V C 2.567 178.620 176.094 -0.068 0.000 1.051 313 V CA 2.041 64.280 62.300 -0.101 0.000 1.036 313 V CB -0.674 31.108 31.823 -0.068 0.000 0.654 313 V HN 0.393 nan 8.190 nan 0.000 0.451 314 S N -0.001 115.689 115.700 -0.016 0.000 2.402 314 S HA -0.262 4.203 4.470 -0.008 0.000 0.229 314 S C 1.809 176.416 174.600 0.012 0.000 1.021 314 S CA 1.686 59.897 58.200 0.017 0.000 0.974 314 S CB -0.525 62.697 63.200 0.037 0.000 0.800 314 S HN 0.621 nan 8.310 nan 0.000 0.484 315 D N 1.454 121.850 120.400 -0.006 0.000 2.092 315 D HA -0.099 4.536 4.640 -0.008 0.000 0.193 315 D C 1.892 178.171 176.300 -0.035 0.000 0.994 315 D CA 1.557 55.551 54.000 -0.010 0.000 0.828 315 D CB -0.503 40.288 40.800 -0.014 0.000 0.963 315 D HN 0.313 nan 8.370 nan 0.000 0.450 316 V N 0.891 120.763 119.914 -0.070 0.000 2.295 316 V HA -0.198 3.917 4.120 -0.008 0.000 0.246 316 V C 2.650 178.660 176.094 -0.141 0.000 1.049 316 V CA 1.875 64.111 62.300 -0.107 0.000 1.024 316 V CB -1.061 30.674 31.823 -0.147 0.000 0.648 316 V HN 0.332 nan 8.190 nan 0.000 0.447 317 A N 0.261 122.990 122.820 -0.151 0.000 1.940 317 A HA -0.244 4.071 4.320 -0.008 0.000 0.219 317 A C 2.062 179.484 177.584 -0.271 0.000 1.176 317 A CA 2.069 53.948 52.037 -0.263 0.000 0.631 317 A CB -0.664 18.249 19.000 -0.145 0.000 0.814 317 A HN 0.602 nan 8.150 nan 0.000 0.446 318 N N 0.098 118.802 118.700 0.006 0.000 2.331 318 N HA -0.039 4.697 4.740 -0.008 0.000 0.180 318 N C 1.881 177.435 175.510 0.074 0.000 1.019 318 N CA 1.136 54.283 53.050 0.163 0.000 0.881 318 N CB -0.360 38.227 38.487 0.166 0.000 0.972 318 N HN 0.486 nan 8.380 nan 0.000 0.435 319 A N 0.910 123.722 122.820 -0.014 0.000 1.883 319 A HA -0.111 4.204 4.320 -0.008 0.000 0.217 319 A C 2.491 180.050 177.584 -0.041 0.000 1.186 319 A CA 1.401 53.424 52.037 -0.023 0.000 0.624 319 A CB -0.796 18.173 19.000 -0.052 0.000 0.822 319 A HN 0.092 nan 8.150 nan 0.000 0.444 320 V N -1.130 118.700 119.914 -0.141 0.000 2.295 320 V HA -0.234 3.881 4.120 -0.008 0.000 0.246 320 V C 2.333 178.366 176.094 -0.100 0.000 1.049 320 V CA 2.043 64.223 62.300 -0.201 0.000 1.024 320 V CB -1.075 30.527 31.823 -0.367 0.000 0.648 320 V HN 0.532 nan 8.190 nan 0.000 0.447 321 F N 0.916 120.897 119.950 0.052 0.000 2.216 321 F HA -0.100 4.422 4.527 -0.009 0.000 0.300 321 F C 2.206 178.128 175.800 0.202 0.000 1.085 321 F CA 1.287 59.360 58.000 0.122 0.000 1.326 321 F CB -1.216 37.835 39.000 0.085 0.000 1.027 321 F HN 0.237 nan 8.300 nan 0.000 0.497 322 N N -0.737 118.137 118.700 0.289 0.000 2.289 322 N HA -0.024 4.711 4.740 -0.008 0.000 0.184 322 N C 1.469 177.161 175.510 0.303 0.000 1.016 322 N CA 0.819 54.002 53.050 0.222 0.000 0.872 322 N CB -0.181 38.377 38.487 0.120 0.000 0.973 322 N HN 0.405 nan 8.380 nan 0.000 0.433 323 G N -0.170 108.794 108.800 0.275 0.000 2.159 323 G HA2 -0.147 3.809 3.960 -0.008 0.000 0.170 323 G HA3 -0.147 3.809 3.960 -0.008 0.000 0.170 323 G C 0.052 174.975 174.900 0.038 0.000 1.007 323 G CA -0.127 45.105 45.100 0.220 0.000 0.672 323 G HN 0.473 nan 8.290 nan 0.000 0.507 324 A N 0.313 123.137 122.820 0.007 0.000 2.531 324 A HA 0.476 4.791 4.320 -0.008 0.000 0.236 324 A C 1.242 178.791 177.584 -0.057 0.000 1.062 324 A CA 0.982 53.003 52.037 -0.027 0.000 0.760 324 A CB 0.248 19.225 19.000 -0.040 0.000 0.995 324 A HN 0.281 nan 8.150 nan 0.000 0.501 325 D N 0.205 120.575 120.400 -0.050 0.000 2.149 325 D HA -0.009 4.626 4.640 -0.008 0.000 0.201 325 D C 0.005 176.278 176.300 -0.045 0.000 0.972 325 D CA 1.283 55.254 54.000 -0.050 0.000 0.835 325 D CB 0.111 40.891 40.800 -0.034 0.000 0.966 325 D HN 0.533 nan 8.370 nan 0.000 0.476 326 C N 0.566 119.838 119.300 -0.047 0.000 2.698 326 C HA 0.490 4.945 4.460 -0.008 0.000 0.309 326 C C -0.149 174.810 174.990 -0.051 0.000 1.186 326 C CA -1.067 57.927 59.018 -0.040 0.000 1.474 326 C CB 1.747 29.467 27.740 -0.033 0.000 2.020 326 C HN 0.062 nan 8.230 nan 0.000 0.474 327 V N 1.189 121.076 119.914 -0.044 0.000 2.667 327 V HA 0.787 4.902 4.120 -0.008 0.000 0.308 327 V C -0.544 175.536 176.094 -0.023 0.000 1.048 327 V CA -0.633 61.640 62.300 -0.045 0.000 0.928 327 V CB 1.739 33.527 31.823 -0.058 0.000 1.004 327 V HN 0.983 nan 8.190 nan 0.000 0.444 328 M N 4.160 123.748 119.600 -0.020 0.000 2.395 328 M HA 0.661 5.136 4.480 -0.008 0.000 0.307 328 M C -1.936 174.373 176.300 0.014 0.000 1.091 328 M CA -0.686 54.618 55.300 0.008 0.000 0.919 328 M CB 2.103 34.703 32.600 -0.000 0.000 1.662 328 M HN 0.750 nan 8.290 nan 0.000 0.440 329 L N 2.830 124.073 121.223 0.034 0.000 2.309 329 L HA 0.503 4.838 4.340 -0.008 0.000 0.282 329 L C 0.070 176.973 176.870 0.054 0.000 1.036 329 L CA -0.267 54.594 54.840 0.035 0.000 0.806 329 L CB 1.975 44.056 42.059 0.036 0.000 1.220 329 L HN 0.837 nan 8.230 nan 0.000 0.429 330 S N 1.145 116.873 115.700 0.047 0.000 3.096 330 S HA 0.172 4.637 4.470 -0.008 0.000 0.169 330 S C 1.554 176.187 174.600 0.055 0.000 0.736 330 S CA 0.350 58.589 58.200 0.064 0.000 0.976 330 S CB -0.131 63.104 63.200 0.059 0.000 0.705 330 S HN 0.871 nan 8.310 nan 0.000 0.666 331 G N 1.120 109.943 108.800 0.038 0.000 2.462 331 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.220 331 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.220 331 G C 0.982 175.860 174.900 -0.036 0.000 1.121 331 G CA 1.065 46.171 45.100 0.009 0.000 0.758 331 G HN 0.541 nan 8.290 nan 0.000 0.559 332 E N 0.160 120.342 120.200 -0.030 0.000 2.160 332 E HA -0.097 4.248 4.350 -0.008 0.000 0.195 332 E C 2.669 179.266 176.600 -0.006 0.000 0.991 332 E CA 1.766 58.144 56.400 -0.037 0.000 0.810 332 E CB -0.214 29.483 29.700 -0.005 0.000 0.742 332 E HN 0.615 nan 8.360 nan 0.000 0.466 333 T N -3.179 111.387 114.554 0.020 0.000 2.990 333 T HA 0.408 4.753 4.350 -0.008 0.000 0.249 333 T C 1.912 176.639 174.700 0.045 0.000 1.039 333 T CA 0.187 62.309 62.100 0.036 0.000 1.036 333 T CB 0.231 69.130 68.868 0.052 0.000 0.994 333 T HN 0.137 nan 8.240 nan 0.000 0.489 334 A N 3.254 126.106 122.820 0.054 0.000 1.872 334 A HA 0.095 4.410 4.320 -0.008 0.000 0.214 334 A C 2.045 179.667 177.584 0.063 0.000 1.187 334 A CA 1.345 53.431 52.037 0.081 0.000 0.614 334 A CB -0.294 18.772 19.000 0.109 0.000 0.826 334 A HN 0.689 nan 8.150 nan 0.000 0.442 335 K N -1.295 119.124 120.400 0.032 0.000 2.589 335 K HA 0.340 4.655 4.320 -0.008 0.000 0.198 335 K C 0.533 177.126 176.600 -0.011 0.000 1.114 335 K CA 0.174 56.480 56.287 0.032 0.000 1.070 335 K CB 0.179 32.713 32.500 0.055 0.000 0.860 335 K HN 0.240 nan 8.250 nan 0.000 0.536 336 G N 1.035 109.793 108.800 -0.070 0.000 2.547 336 G HA2 0.144 4.099 3.960 -0.008 0.000 0.291 336 G HA3 0.144 4.099 3.960 -0.008 0.000 0.291 336 G C -0.032 174.815 174.900 -0.088 0.000 1.211 336 G CA -0.622 44.381 45.100 -0.163 0.000 0.950 336 G HN 0.088 nan 8.290 nan 0.000 0.504 337 K N -1.177 119.141 120.400 -0.136 0.000 2.356 337 K HA 0.081 4.396 4.320 -0.008 0.000 0.195 337 K C -0.266 176.029 176.600 -0.510 0.000 1.037 337 K CA 0.550 56.645 56.287 -0.320 0.000 1.014 337 K CB 0.168 32.381 32.500 -0.479 0.000 0.815 337 K HN 0.518 nan 8.250 nan 0.000 0.507 338 Y N 0.188 120.495 120.300 0.011 0.000 2.516 338 Y HA 0.193 4.738 4.550 -0.008 0.000 0.341 338 Y C -1.942 173.967 175.900 0.016 0.000 0.912 338 Y CA -2.095 56.016 58.100 0.018 0.000 1.167 338 Y CB 0.767 39.240 38.460 0.021 0.000 1.195 338 Y HN 0.041 nan 8.280 nan 0.000 0.610 339 P HA -0.146 nan 4.420 nan 0.000 0.217 339 P C 0.840 178.193 177.300 0.088 0.000 1.150 339 P CA 1.531 64.678 63.100 0.078 0.000 0.832 339 P CB 0.609 32.337 31.700 0.047 0.000 0.787 340 N N 0.253 119.007 118.700 0.090 0.000 2.142 340 N HA -0.123 4.612 4.740 -0.008 0.000 0.186 340 N C 1.725 177.292 175.510 0.094 0.000 1.023 340 N CA 1.231 54.330 53.050 0.081 0.000 0.852 340 N CB -0.640 37.888 38.487 0.068 0.000 0.998 340 N HN 0.223 nan 8.380 nan 0.000 0.424 341 E N 0.412 120.685 120.200 0.122 0.000 2.107 341 E HA -0.048 4.297 4.350 -0.008 0.000 0.191 341 E C 1.942 178.616 176.600 0.123 0.000 0.982 341 E CA 0.225 56.687 56.400 0.103 0.000 0.809 341 E CB -0.335 29.418 29.700 0.089 0.000 0.756 341 E HN 0.052 nan 8.360 nan 0.000 0.459 342 V N 0.078 120.072 119.914 0.132 0.000 2.358 342 V HA -0.212 3.903 4.120 -0.008 0.000 0.246 342 V C 1.944 178.099 176.094 0.102 0.000 1.047 342 V CA 1.404 63.779 62.300 0.126 0.000 1.035 342 V CB -0.089 31.792 31.823 0.098 0.000 0.658 342 V HN 0.142 nan 8.190 nan 0.000 0.452 343 V N -0.094 119.870 119.914 0.084 0.000 2.295 343 V HA -0.317 3.798 4.120 -0.008 0.000 0.246 343 V C 2.477 178.616 176.094 0.075 0.000 1.049 343 V CA 2.533 64.872 62.300 0.065 0.000 1.024 343 V CB -0.837 31.021 31.823 0.058 0.000 0.648 343 V HN 0.596 nan 8.190 nan 0.000 0.447 344 Q N -1.492 118.365 119.800 0.095 0.000 2.124 344 Q HA -0.209 4.127 4.340 -0.008 0.000 0.202 344 Q C 2.243 178.342 176.000 0.166 0.000 0.977 344 Q CA 1.877 57.741 55.803 0.102 0.000 0.850 344 Q CB -0.246 28.543 28.738 0.085 0.000 0.901 344 Q HN 0.714 nan 8.270 nan 0.000 0.429 345 Y N 0.735 121.035 120.300 -0.000 0.000 2.220 345 Y HA -0.151 4.394 4.550 -0.008 0.000 0.291 345 Y C 2.106 177.997 175.900 -0.015 0.000 1.129 345 Y CA 1.230 59.324 58.100 -0.010 0.000 1.161 345 Y CB -0.417 38.032 38.460 -0.017 0.000 0.997 345 Y HN 0.077 nan 8.280 nan 0.000 0.522 346 M N -0.270 119.304 119.600 -0.043 0.000 2.089 346 M HA -0.287 4.189 4.480 -0.008 0.000 0.257 346 M C 2.248 178.501 176.300 -0.078 0.000 1.071 346 M CA 2.476 57.709 55.300 -0.111 0.000 1.096 346 M CB -0.322 32.246 32.600 -0.053 0.000 1.330 346 M HN 0.286 nan 8.290 nan 0.000 0.403 347 A N -0.032 122.781 122.820 -0.012 0.000 1.902 347 A HA -0.229 4.086 4.320 -0.008 0.000 0.217 347 A C 2.158 179.734 177.584 -0.013 0.000 1.181 347 A CA 2.037 54.071 52.037 -0.006 0.000 0.623 347 A CB -0.783 18.232 19.000 0.026 0.000 0.818 347 A HN 0.648 nan 8.150 nan 0.000 0.443 348 R N -0.458 120.059 120.500 0.029 0.000 2.090 348 R HA 0.005 4.340 4.340 -0.008 0.000 0.228 348 R C 1.854 178.138 176.300 -0.025 0.000 1.110 348 R CA 1.343 57.471 56.100 0.046 0.000 0.973 348 R CB -0.341 30.060 30.300 0.168 0.000 0.869 348 R HN 0.548 nan 8.270 nan 0.000 0.440 349 I N -0.035 120.462 120.570 -0.122 0.000 2.252 349 I HA -0.343 3.822 4.170 -0.008 0.000 0.245 349 I C 2.408 178.423 176.117 -0.170 0.000 1.102 349 I CA 0.893 62.083 61.300 -0.182 0.000 1.385 349 I CB -0.277 37.537 38.000 -0.310 0.000 1.064 349 I HN 0.289 nan 8.210 nan 0.000 0.414 350 C N 0.261 119.464 119.300 -0.161 0.000 2.413 350 C HA -0.181 4.274 4.460 -0.008 0.000 0.277 350 C C 2.767 177.657 174.990 -0.167 0.000 1.228 350 C CA 0.717 59.632 59.018 -0.173 0.000 1.731 350 C CB -0.953 26.708 27.740 -0.132 0.000 2.042 350 C HN 0.501 nan 8.230 nan 0.000 0.468 351 L N 1.507 122.658 121.223 -0.120 0.000 2.046 351 L HA -0.113 4.222 4.340 -0.008 0.000 0.208 351 L C 2.466 179.279 176.870 -0.096 0.000 1.077 351 L CA 2.347 57.119 54.840 -0.113 0.000 0.747 351 L CB -1.004 41.014 42.059 -0.067 0.000 0.896 351 L HN 0.336 nan 8.230 nan 0.000 0.432 352 E N -0.053 120.104 120.200 -0.071 0.000 2.058 352 E HA -0.223 4.122 4.350 -0.008 0.000 0.194 352 E C 2.094 178.664 176.600 -0.051 0.000 0.997 352 E CA 1.841 58.215 56.400 -0.042 0.000 0.801 352 E CB -0.472 29.214 29.700 -0.023 0.000 0.746 352 E HN 0.544 nan 8.360 nan 0.000 0.450 353 A N 0.440 123.163 122.820 -0.162 0.000 1.898 353 A HA -0.232 4.083 4.320 -0.008 0.000 0.216 353 A C 2.257 179.734 177.584 -0.178 0.000 1.181 353 A CA 1.773 53.605 52.037 -0.343 0.000 0.620 353 A CB -0.744 17.742 19.000 -0.856 0.000 0.819 353 A HN 0.464 nan 8.150 nan 0.000 0.442 354 Q N -0.003 119.693 119.800 -0.173 0.000 2.124 354 Q HA -0.146 4.189 4.340 -0.008 0.000 0.202 354 Q C 1.914 177.910 176.000 -0.007 0.000 0.977 354 Q CA 1.776 57.511 55.803 -0.113 0.000 0.850 354 Q CB -0.147 28.473 28.738 -0.196 0.000 0.901 354 Q HN 0.599 nan 8.270 nan 0.000 0.429 355 S N -0.059 115.641 115.700 -0.000 0.000 2.474 355 S HA -0.028 4.437 4.470 -0.008 0.000 0.235 355 S C 1.577 176.268 174.600 0.153 0.000 0.997 355 S CA 0.779 59.010 58.200 0.051 0.000 0.949 355 S CB 0.087 63.298 63.200 0.019 0.000 0.766 355 S HN 0.514 nan 8.310 nan 0.000 0.517 356 A N 0.349 123.305 122.820 0.227 0.000 2.169 356 A HA 0.425 4.741 4.320 -0.008 0.000 0.210 356 A C 0.704 178.545 177.584 0.430 0.000 1.168 356 A CA -0.232 51.994 52.037 0.315 0.000 0.813 356 A CB -0.039 19.169 19.000 0.347 0.000 0.861 356 A HN 0.460 nan 8.150 nan 0.000 0.481 357 L N 0.833 122.307 121.223 0.418 0.000 2.331 357 L HA 0.315 4.650 4.340 -0.008 0.000 0.278 357 L C -0.368 176.613 176.870 0.185 0.000 1.106 357 L CA -0.665 54.407 54.840 0.387 0.000 0.824 357 L CB 0.635 42.898 42.059 0.340 0.000 1.142 357 L HN 0.212 nan 8.230 nan 0.000 0.443 358 N N 3.294 122.049 118.700 0.092 0.000 2.439 358 N HA 0.057 4.792 4.740 -0.008 0.000 0.243 358 N C 0.483 176.091 175.510 0.164 0.000 1.088 358 N CA -0.099 52.843 53.050 -0.181 0.000 0.940 358 N CB 1.081 39.386 38.487 -0.302 0.000 1.180 358 N HN 0.642 nan 8.380 nan 0.000 0.505 359 E N 1.816 122.135 120.200 0.199 0.000 2.204 359 E HA -0.184 4.161 4.350 -0.008 0.000 0.195 359 E C 0.829 177.678 176.600 0.416 0.000 0.990 359 E CA 1.000 57.592 56.400 0.321 0.000 0.821 359 E CB -0.256 29.614 29.700 0.283 0.000 0.750 359 E HN 0.670 nan 8.360 nan 0.000 0.477 360 Y N 0.319 120.730 120.300 0.186 0.000 2.256 360 Y HA -0.244 4.301 4.550 -0.008 0.000 0.288 360 Y C 1.953 177.907 175.900 0.090 0.000 1.155 360 Y CA 1.038 59.126 58.100 -0.021 0.000 1.203 360 Y CB -0.022 38.272 38.460 -0.276 0.000 0.980 360 Y HN -0.104 nan 8.280 nan 0.000 0.530 361 V N -0.541 119.469 119.914 0.159 0.000 2.358 361 V HA -0.301 3.815 4.120 -0.008 0.000 0.246 361 V C 2.026 178.088 176.094 -0.053 0.000 1.047 361 V CA 1.945 64.259 62.300 0.023 0.000 1.035 361 V CB -0.847 30.970 31.823 -0.010 0.000 0.658 361 V HN 0.315 nan 8.190 nan 0.000 0.452 362 F N -0.465 119.487 119.950 0.004 0.000 2.046 362 F HA -0.191 4.331 4.527 -0.008 0.000 0.297 362 F C 2.208 177.999 175.800 -0.014 0.000 1.123 362 F CA 2.327 60.332 58.000 0.008 0.000 1.199 362 F CB -0.977 38.058 39.000 0.060 0.000 0.972 362 F HN 0.190 nan 8.300 nan 0.000 0.474 363 F N 1.145 121.141 119.950 0.077 0.000 2.063 363 F HA -0.308 4.215 4.527 -0.006 0.000 0.298 363 F C 2.339 178.059 175.800 -0.133 0.000 1.109 363 F CA 2.201 60.196 58.000 -0.008 0.000 1.212 363 F CB -1.008 37.905 39.000 -0.145 0.000 0.973 363 F HN 0.013 nan 8.300 nan 0.000 0.480 364 N N -0.480 117.843 118.700 -0.627 0.000 2.106 364 N HA -0.169 4.566 4.740 -0.008 0.000 0.188 364 N C 1.939 177.228 175.510 -0.369 0.000 1.029 364 N CA 1.467 54.131 53.050 -0.643 0.000 0.848 364 N CB -0.092 38.118 38.487 -0.461 0.000 1.007 364 N HN 0.319 nan 8.380 nan 0.000 0.423 365 S N 1.080 116.631 115.700 -0.249 0.000 2.368 365 S HA -0.082 4.383 4.470 -0.008 0.000 0.225 365 S C 2.057 176.558 174.600 -0.164 0.000 1.030 365 S CA 0.849 58.937 58.200 -0.187 0.000 0.999 365 S CB -0.165 62.919 63.200 -0.194 0.000 0.844 365 S HN 0.289 nan 8.310 nan 0.000 0.459 366 I N 1.320 121.796 120.570 -0.156 0.000 2.163 366 I HA -0.179 3.986 4.170 -0.008 0.000 0.240 366 I C 2.551 178.622 176.117 -0.076 0.000 1.081 366 I CA 1.159 62.383 61.300 -0.127 0.000 1.353 366 I CB -0.288 37.611 38.000 -0.168 0.000 1.054 366 I HN 0.192 nan 8.210 nan 0.000 0.407 367 K N 1.362 121.692 120.400 -0.116 0.000 2.044 367 K HA -0.250 4.065 4.320 -0.008 0.000 0.210 367 K C 2.095 178.624 176.600 -0.118 0.000 1.049 367 K CA 1.727 57.941 56.287 -0.121 0.000 0.927 367 K CB -0.057 32.115 32.500 -0.545 0.000 0.713 367 K HN 0.206 nan 8.250 nan 0.000 0.443 368 K N 0.336 120.642 120.400 -0.158 0.000 2.281 368 K HA -0.118 4.197 4.320 -0.008 0.000 0.203 368 K C 1.827 178.390 176.600 -0.062 0.000 1.046 368 K CA 0.896 57.120 56.287 -0.105 0.000 0.938 368 K CB -0.018 32.417 32.500 -0.108 0.000 0.737 368 K HN 0.229 nan 8.250 nan 0.000 0.458 369 L N 0.887 122.078 121.223 -0.054 0.000 2.558 369 L HA -0.017 4.318 4.340 -0.008 0.000 0.225 369 L C 0.427 177.300 176.870 0.005 0.000 1.128 369 L CA 0.004 54.827 54.840 -0.029 0.000 0.868 369 L CB 0.048 42.081 42.059 -0.042 0.000 1.006 369 L HN 0.065 nan 8.230 nan 0.000 0.454 370 Q N 0.363 120.171 119.800 0.014 0.000 2.311 370 Q HA 0.007 4.342 4.340 -0.008 0.000 0.272 370 Q C -0.303 175.727 176.000 0.050 0.000 1.012 370 Q CA 0.177 56.008 55.803 0.046 0.000 0.891 370 Q CB 0.472 29.244 28.738 0.058 0.000 1.201 370 Q HN 0.136 nan 8.270 nan 0.000 0.391 371 H N 1.903 120.968 119.070 -0.008 0.000 2.848 371 H HA 0.229 4.781 4.556 -0.006 0.000 0.317 371 H C -0.703 174.620 175.328 -0.010 0.000 1.046 371 H CA 0.026 56.067 56.048 -0.012 0.000 1.470 371 H CB 0.129 29.883 29.762 -0.013 0.000 1.483 371 H HN 0.476 nan 8.280 nan 0.000 0.548 372 I N 8.772 128.995 120.570 -0.578 0.000 2.331 372 I HA 0.234 4.399 4.170 -0.008 0.000 0.292 372 I C -1.757 173.937 176.117 -0.706 0.000 0.998 372 I CA -1.832 59.173 61.300 -0.490 0.000 1.267 372 I CB 1.371 39.241 38.000 -0.216 0.000 1.386 372 I HN 0.672 nan 8.210 nan 0.000 0.476 373 P HA 0.303 nan 4.420 nan 0.000 0.277 373 P C -0.945 176.248 177.300 -0.179 0.000 1.240 373 P CA -0.528 62.438 63.100 -0.223 0.000 0.798 373 P CB 0.933 32.572 31.700 -0.103 0.000 0.979 374 M N 0.903 120.444 119.600 -0.097 0.000 2.288 374 M HA 0.232 4.707 4.480 -0.008 0.000 0.334 374 M C 1.115 177.406 176.300 -0.017 0.000 1.150 374 M CA -0.437 54.841 55.300 -0.036 0.000 1.118 374 M CB 1.012 33.597 32.600 -0.025 0.000 1.501 374 M HN 0.405 nan 8.290 nan 0.000 0.462 375 S N 1.117 116.813 115.700 -0.007 0.000 2.614 375 S HA 0.404 4.869 4.470 -0.008 0.000 0.265 375 S C 1.038 175.629 174.600 -0.015 0.000 1.303 375 S CA -0.317 57.867 58.200 -0.027 0.000 1.000 375 S CB 1.067 64.226 63.200 -0.068 0.000 0.935 375 S HN 0.758 nan 8.310 nan 0.000 0.551 376 A N 1.550 124.370 122.820 -0.001 0.000 1.908 376 A HA -0.181 4.134 4.320 -0.008 0.000 0.218 376 A C 1.940 179.599 177.584 0.125 0.000 1.181 376 A CA 1.909 53.998 52.037 0.086 0.000 0.627 376 A CB -1.336 17.790 19.000 0.210 0.000 0.818 376 A HN 1.009 nan 8.150 nan 0.000 0.445 377 D N -0.154 120.277 120.400 0.051 0.000 2.097 377 D HA -0.216 4.419 4.640 -0.008 0.000 0.195 377 D C 1.657 178.010 176.300 0.088 0.000 0.989 377 D CA 1.712 55.783 54.000 0.118 0.000 0.827 377 D CB -0.807 39.964 40.800 -0.049 0.000 0.966 377 D HN 0.438 nan 8.370 nan 0.000 0.456 378 E N 0.885 121.117 120.200 0.054 0.000 2.077 378 E HA -0.067 4.278 4.350 -0.008 0.000 0.193 378 E C 2.127 178.739 176.600 0.021 0.000 0.989 378 E CA 1.816 58.270 56.400 0.090 0.000 0.800 378 E CB -0.581 29.171 29.700 0.086 0.000 0.746 378 E HN 0.362 nan 8.360 nan 0.000 0.452 379 A N -0.259 122.564 122.820 0.006 0.000 1.898 379 A HA -0.105 4.211 4.320 -0.008 0.000 0.216 379 A C 2.478 180.042 177.584 -0.034 0.000 1.181 379 A CA 1.441 53.462 52.037 -0.027 0.000 0.620 379 A CB -0.632 18.360 19.000 -0.012 0.000 0.819 379 A HN 0.194 nan 8.150 nan 0.000 0.442 380 V N -0.897 119.020 119.914 0.005 0.000 2.358 380 V HA -0.296 3.820 4.120 -0.008 0.000 0.246 380 V C 2.650 178.729 176.094 -0.024 0.000 1.047 380 V CA 2.079 64.377 62.300 -0.004 0.000 1.035 380 V CB -0.875 30.964 31.823 0.026 0.000 0.658 380 V HN 0.720 nan 8.190 nan 0.000 0.452 381 C N 0.416 119.713 119.300 -0.005 0.000 2.453 381 C HA -0.105 4.350 4.460 -0.008 0.000 0.277 381 C C 3.254 178.153 174.990 -0.152 0.000 1.262 381 C CA 1.241 60.261 59.018 0.003 0.000 1.718 381 C CB -1.042 26.778 27.740 0.134 0.000 2.031 381 C HN 0.757 nan 8.230 nan 0.000 0.480 382 S N 0.910 116.331 115.700 -0.464 0.000 2.383 382 S HA -0.172 4.293 4.470 -0.008 0.000 0.229 382 S C 1.728 176.245 174.600 -0.138 0.000 1.030 382 S CA 2.037 59.825 58.200 -0.686 0.000 1.002 382 S CB -0.639 61.993 63.200 -0.947 0.000 0.829 382 S HN 0.578 nan 8.310 nan 0.000 0.467 383 S N 2.072 117.713 115.700 -0.098 0.000 2.387 383 S HA 0.197 4.662 4.470 -0.008 0.000 0.226 383 S C 2.346 176.920 174.600 -0.043 0.000 1.026 383 S CA 0.862 59.043 58.200 -0.032 0.000 0.972 383 S CB -0.749 62.430 63.200 -0.036 0.000 0.814 383 S HN 0.775 nan 8.310 nan 0.000 0.477 384 A N 1.065 123.850 122.820 -0.059 0.000 1.902 384 A HA -0.043 4.272 4.320 -0.008 0.000 0.217 384 A C 2.307 179.839 177.584 -0.088 0.000 1.181 384 A CA 1.451 53.449 52.037 -0.064 0.000 0.623 384 A CB -0.865 18.106 19.000 -0.048 0.000 0.818 384 A HN 0.341 nan 8.150 nan 0.000 0.443 385 V N 1.078 120.936 119.914 -0.092 0.000 2.358 385 V HA -0.264 3.851 4.120 -0.008 0.000 0.246 385 V C 2.478 178.391 176.094 -0.302 0.000 1.047 385 V CA 2.038 64.235 62.300 -0.171 0.000 1.035 385 V CB -0.983 30.801 31.823 -0.065 0.000 0.658 385 V HN 0.736 nan 8.190 nan 0.000 0.452 386 N N 0.322 118.852 118.700 -0.285 0.000 2.061 386 N HA -0.204 4.531 4.740 -0.008 0.000 0.193 386 N C 1.938 177.441 175.510 -0.012 0.000 1.030 386 N CA 2.045 55.013 53.050 -0.136 0.000 0.856 386 N CB -0.035 38.543 38.487 0.152 0.000 1.023 386 N HN 0.456 nan 8.380 nan 0.000 0.424 387 S N 0.166 115.840 115.700 -0.044 0.000 2.400 387 S HA -0.083 4.382 4.470 -0.008 0.000 0.232 387 S C 2.122 176.672 174.600 -0.082 0.000 1.025 387 S CA 0.806 58.971 58.200 -0.059 0.000 0.993 387 S CB -0.229 62.919 63.200 -0.086 0.000 0.808 387 S HN 0.191 nan 8.310 nan 0.000 0.478 388 V N 0.508 120.344 119.914 -0.130 0.000 2.261 388 V HA -0.211 3.904 4.120 -0.008 0.000 0.246 388 V C 1.931 177.918 176.094 -0.177 0.000 1.047 388 V CA 1.744 63.927 62.300 -0.194 0.000 1.015 388 V CB -0.821 30.803 31.823 -0.332 0.000 0.642 388 V HN 0.474 nan 8.190 nan 0.000 0.446 389 Y N 0.549 120.791 120.300 -0.097 0.000 2.181 389 Y HA -0.191 4.354 4.550 -0.008 0.000 0.288 389 Y C 2.576 178.461 175.900 -0.026 0.000 1.146 389 Y CA 1.764 59.839 58.100 -0.041 0.000 1.164 389 Y CB -0.360 38.108 38.460 0.013 0.000 0.982 389 Y HN 0.317 nan 8.280 nan 0.000 0.515 390 E N -0.887 119.392 120.200 0.131 0.000 2.106 390 E HA -0.149 4.196 4.350 -0.008 0.000 0.192 390 E C 1.811 178.434 176.600 0.038 0.000 0.984 390 E CA 1.723 58.164 56.400 0.069 0.000 0.806 390 E CB -0.117 29.607 29.700 0.041 0.000 0.750 390 E HN 0.502 nan 8.360 nan 0.000 0.458 391 T N -2.108 112.451 114.554 0.009 0.000 3.069 391 T HA 0.170 4.516 4.350 -0.008 0.000 0.252 391 T C 0.285 175.053 174.700 0.113 0.000 1.053 391 T CA -0.350 61.769 62.100 0.032 0.000 0.964 391 T CB -0.046 68.747 68.868 -0.124 0.000 1.005 391 T HN -0.015 nan 8.240 nan 0.000 0.532 392 K N 1.346 121.782 120.400 0.060 0.000 3.311 392 K HA -0.131 4.184 4.320 -0.008 0.000 0.270 392 K C 0.412 177.044 176.600 0.055 0.000 0.927 392 K CA 0.028 56.340 56.287 0.042 0.000 0.706 392 K CB -2.210 30.326 32.500 0.061 0.000 1.418 392 K HN 0.729 nan 8.250 nan 0.000 0.459 393 A N 1.192 124.029 122.820 0.028 0.000 2.466 393 A HA 0.065 4.380 4.320 -0.008 0.000 0.238 393 A C 1.108 178.681 177.584 -0.018 0.000 1.074 393 A CA 0.170 52.236 52.037 0.048 0.000 0.774 393 A CB 0.353 19.350 19.000 -0.005 0.000 1.015 393 A HN 0.321 nan 8.150 nan 0.000 0.498 394 K N 0.055 120.456 120.400 0.002 0.000 2.355 394 K HA 0.410 4.725 4.320 -0.008 0.000 0.198 394 K C 0.238 176.791 176.600 -0.078 0.000 1.039 394 K CA 1.030 57.297 56.287 -0.033 0.000 1.075 394 K CB 0.442 32.947 32.500 0.010 0.000 0.870 394 K HN 0.824 nan 8.250 nan 0.000 0.540 395 A N 0.815 123.601 122.820 -0.057 0.000 2.606 395 A HA 0.750 5.065 4.320 -0.008 0.000 0.293 395 A C -1.257 176.293 177.584 -0.057 0.000 1.082 395 A CA -0.730 51.260 52.037 -0.078 0.000 0.685 395 A CB 1.311 20.324 19.000 0.021 0.000 1.284 395 A HN 0.049 nan 8.150 nan 0.000 0.408 396 M N 0.988 120.548 119.600 -0.066 0.000 2.528 396 M HA 0.573 5.049 4.480 -0.008 0.000 0.321 396 M C -1.183 175.118 176.300 0.002 0.000 1.153 396 M CA -0.884 54.395 55.300 -0.036 0.000 0.951 396 M CB 2.115 34.683 32.600 -0.055 0.000 1.705 396 M HN 0.360 nan 8.290 nan 0.000 0.451 397 V N 3.096 123.020 119.914 0.017 0.000 2.444 397 V HA 0.520 4.635 4.120 -0.008 0.000 0.294 397 V C -0.644 175.464 176.094 0.024 0.000 1.022 397 V CA -0.735 61.581 62.300 0.027 0.000 0.850 397 V CB 1.953 33.798 31.823 0.036 0.000 0.992 397 V HN 0.636 nan 8.190 nan 0.000 0.426 398 V N 6.096 126.021 119.914 0.019 0.000 2.487 398 V HA 0.482 4.597 4.120 -0.008 0.000 0.298 398 V C -0.537 175.570 176.094 0.022 0.000 1.028 398 V CA -0.694 61.623 62.300 0.028 0.000 0.860 398 V CB 1.732 33.572 31.823 0.028 0.000 0.991 398 V HN 0.580 nan 8.190 nan 0.000 0.427 399 L N 4.010 125.256 121.223 0.037 0.000 2.265 399 L HA 0.674 5.009 4.340 -0.008 0.000 0.288 399 L C 0.293 177.181 176.870 0.030 0.000 1.058 399 L CA 0.654 55.501 54.840 0.012 0.000 0.809 399 L CB 1.351 43.406 42.059 -0.005 0.000 1.179 399 L HN 0.757 nan 8.230 nan 0.000 0.429 400 S N 2.621 118.335 115.700 0.023 0.000 2.652 400 S HA 0.400 4.865 4.470 -0.008 0.000 0.273 400 S C 0.376 175.001 174.600 0.042 0.000 1.172 400 S CA -0.649 57.575 58.200 0.039 0.000 1.009 400 S CB 0.535 63.761 63.200 0.042 0.000 1.094 400 S HN 0.596 nan 8.310 nan 0.000 0.471 401 N N 2.135 120.863 118.700 0.047 0.000 2.220 401 N HA -0.037 4.698 4.740 -0.008 0.000 0.182 401 N C 1.900 177.443 175.510 0.056 0.000 1.023 401 N CA 1.972 55.054 53.050 0.055 0.000 0.856 401 N CB -0.309 38.211 38.487 0.055 0.000 0.997 401 N HN 0.817 nan 8.380 nan 0.000 0.429 402 T N -3.311 111.273 114.554 0.051 0.000 3.100 402 T HA 0.285 4.630 4.350 -0.008 0.000 0.253 402 T C 1.385 176.109 174.700 0.040 0.000 1.118 402 T CA 0.860 62.987 62.100 0.044 0.000 1.058 402 T CB 0.278 69.173 68.868 0.044 0.000 0.953 402 T HN 0.293 nan 8.240 nan 0.000 0.515 403 G N 1.789 110.615 108.800 0.043 0.000 2.199 403 G HA2 -0.364 3.592 3.960 -0.008 0.000 0.254 403 G HA3 -0.364 3.592 3.960 -0.008 0.000 0.254 403 G C 0.962 175.888 174.900 0.043 0.000 0.982 403 G CA 0.580 45.703 45.100 0.039 0.000 0.632 403 G HN 0.622 nan 8.290 nan 0.000 0.529 404 R N 1.248 121.777 120.500 0.048 0.000 2.096 404 R HA -0.139 4.196 4.340 -0.008 0.000 0.240 404 R C 2.959 179.297 176.300 0.063 0.000 1.139 404 R CA 2.805 58.936 56.100 0.052 0.000 0.952 404 R CB -0.375 29.959 30.300 0.057 0.000 0.854 404 R HN 0.750 nan 8.270 nan 0.000 0.436 405 S N -0.272 115.473 115.700 0.075 0.000 2.414 405 S HA 0.047 4.512 4.470 -0.008 0.000 0.227 405 S C 2.183 176.827 174.600 0.074 0.000 1.022 405 S CA 0.575 58.828 58.200 0.087 0.000 0.958 405 S CB -0.080 63.178 63.200 0.096 0.000 0.797 405 S HN 0.449 nan 8.310 nan 0.000 0.493 406 A N 2.766 125.620 122.820 0.057 0.000 1.892 406 A HA -0.136 4.179 4.320 -0.008 0.000 0.218 406 A C 2.407 180.020 177.584 0.049 0.000 1.188 406 A CA 1.653 53.718 52.037 0.046 0.000 0.631 406 A CB -0.681 18.338 19.000 0.033 0.000 0.822 406 A HN 0.576 nan 8.150 nan 0.000 0.447 407 R N -1.530 118.998 120.500 0.046 0.000 2.148 407 R HA -0.007 4.328 4.340 -0.008 0.000 0.223 407 R C 2.003 178.333 176.300 0.050 0.000 1.088 407 R CA 1.065 57.188 56.100 0.038 0.000 0.985 407 R CB -0.363 29.954 30.300 0.028 0.000 0.880 407 R HN 0.480 nan 8.270 nan 0.000 0.451 408 L N 0.470 121.739 121.223 0.075 0.000 2.109 408 L HA -0.082 4.253 4.340 -0.008 0.000 0.207 408 L C 1.985 178.973 176.870 0.196 0.000 1.086 408 L CA 1.421 56.330 54.840 0.114 0.000 0.760 408 L CB -0.178 41.957 42.059 0.128 0.000 0.910 408 L HN -0.130 nan 8.230 nan 0.000 0.437 409 V N -0.012 120.002 119.914 0.167 0.000 2.343 409 V HA -0.271 3.844 4.120 -0.008 0.000 0.247 409 V C 2.772 178.968 176.094 0.169 0.000 1.051 409 V CA 1.584 63.996 62.300 0.186 0.000 1.036 409 V CB -1.322 30.563 31.823 0.103 0.000 0.654 409 V HN 0.567 nan 8.190 nan 0.000 0.451 410 A N -0.121 122.756 122.820 0.095 0.000 1.933 410 A HA -0.265 4.050 4.320 -0.008 0.000 0.218 410 A C 2.334 179.949 177.584 0.053 0.000 1.175 410 A CA 2.063 54.138 52.037 0.062 0.000 0.628 410 A CB -0.551 18.468 19.000 0.031 0.000 0.814 410 A HN 0.542 nan 8.150 nan 0.000 0.444 411 K N -1.464 118.948 120.400 0.020 0.000 2.127 411 K HA -0.224 4.091 4.320 -0.008 0.000 0.208 411 K C 1.255 177.782 176.600 -0.121 0.000 1.047 411 K CA 1.955 58.186 56.287 -0.093 0.000 0.927 411 K CB -0.331 32.045 32.500 -0.206 0.000 0.716 411 K HN 0.556 nan 8.250 nan 0.000 0.450 412 Y N 0.686 121.077 120.300 0.151 0.000 2.490 412 Y HA 0.171 4.715 4.550 -0.009 0.000 0.281 412 Y C -0.007 176.082 175.900 0.314 0.000 1.174 412 Y CA 0.091 58.356 58.100 0.275 0.000 1.295 412 Y CB 0.405 39.082 38.460 0.363 0.000 1.062 412 Y HN -0.005 nan 8.280 nan 0.000 0.522 413 R N -0.198 120.461 120.500 0.265 0.000 3.152 413 R HA -0.149 4.186 4.340 -0.008 0.000 0.252 413 R C -2.913 173.534 176.300 0.245 0.000 0.930 413 R CA 0.307 56.525 56.100 0.196 0.000 0.642 413 R CB -2.057 28.351 30.300 0.180 0.000 1.205 413 R HN 0.276 nan 8.270 nan 0.000 0.452 414 P HA -0.031 nan 4.420 nan 0.000 0.270 414 P C 0.226 177.464 177.300 -0.105 0.000 1.223 414 P CA -0.005 63.020 63.100 -0.125 0.000 0.785 414 P CB 0.434 32.028 31.700 -0.176 0.000 0.923 415 N N 0.695 119.205 118.700 -0.317 0.000 2.455 415 N HA 0.111 4.846 4.740 -0.008 0.000 0.258 415 N C -0.168 175.310 175.510 -0.053 0.000 1.158 415 N CA -0.550 52.463 53.050 -0.062 0.000 0.893 415 N CB -1.279 37.218 38.487 0.018 0.000 1.173 415 N HN 0.463 nan 8.380 nan 0.000 0.503 416 C N -3.064 116.145 119.300 -0.152 0.000 3.171 416 C HA 0.747 5.203 4.460 -0.008 0.000 0.308 416 C C -2.956 171.679 174.990 -0.592 0.000 1.334 416 C CA -1.981 56.843 59.018 -0.325 0.000 1.473 416 C CB 1.636 29.210 27.740 -0.276 0.000 1.866 416 C HN 0.059 nan 8.230 nan 0.000 0.465 417 P HA 0.376 nan 4.420 nan 0.000 0.269 417 P C -0.818 176.238 177.300 -0.406 0.000 1.209 417 P CA 0.383 62.889 63.100 -0.991 0.000 0.776 417 P CB 0.278 31.154 31.700 -1.374 0.000 0.876 418 I N 1.918 122.359 120.570 -0.214 0.000 2.354 418 I HA 0.237 4.402 4.170 -0.008 0.000 0.292 418 I C -0.220 175.889 176.117 -0.013 0.000 0.989 418 I CA -0.907 60.344 61.300 -0.082 0.000 1.188 418 I CB 1.649 39.624 38.000 -0.042 0.000 1.342 418 I HN -0.049 nan 8.210 nan 0.000 0.457 419 V N 5.932 125.858 119.914 0.020 0.000 2.311 419 V HA 0.169 4.284 4.120 -0.008 0.000 0.275 419 V C -0.057 176.024 176.094 -0.021 0.000 1.022 419 V CA -0.619 61.694 62.300 0.021 0.000 0.830 419 V CB 1.300 33.194 31.823 0.118 0.000 1.012 419 V HN 0.876 nan 8.190 nan 0.000 0.452 420 C N 6.967 126.238 119.300 -0.048 0.000 2.415 420 C HA 0.652 5.107 4.460 -0.008 0.000 0.369 420 C C 0.220 175.179 174.990 -0.052 0.000 1.279 420 C CA -0.173 58.826 59.018 -0.032 0.000 1.886 420 C CB 0.039 27.772 27.740 -0.011 0.000 2.468 420 C HN 0.687 nan 8.230 nan 0.000 0.553 421 V N 6.788 126.684 119.914 -0.030 0.000 2.370 421 V HA 0.603 4.718 4.120 -0.008 0.000 0.283 421 V C 0.438 176.530 176.094 -0.002 0.000 1.023 421 V CA 0.009 62.293 62.300 -0.027 0.000 0.857 421 V CB 1.342 33.131 31.823 -0.056 0.000 0.985 421 V HN 1.003 nan 8.190 nan 0.000 0.443 422 T N 1.845 116.428 114.554 0.048 0.000 2.903 422 T HA 0.398 4.743 4.350 -0.008 0.000 0.299 422 T C 0.810 175.595 174.700 0.141 0.000 1.093 422 T CA 0.271 62.421 62.100 0.083 0.000 1.002 422 T CB 1.952 70.878 68.868 0.096 0.000 1.127 422 T HN 0.830 nan 8.240 nan 0.000 0.488 423 T N 1.045 115.680 114.554 0.135 0.000 3.107 423 T HA 0.345 4.690 4.350 -0.008 0.000 0.249 423 T C 0.492 175.374 174.700 0.303 0.000 1.096 423 T CA -0.192 61.999 62.100 0.153 0.000 1.012 423 T CB -0.138 68.795 68.868 0.108 0.000 0.977 423 T HN 0.537 nan 8.240 nan 0.000 0.527 424 R N 0.399 121.071 120.500 0.286 0.000 2.439 424 R HA 0.539 4.874 4.340 -0.008 0.000 0.310 424 R C 0.464 176.849 176.300 0.142 0.000 0.955 424 R CA -0.628 55.596 56.100 0.208 0.000 0.853 424 R CB 1.747 32.110 30.300 0.105 0.000 1.171 424 R HN 0.065 nan 8.270 nan 0.000 0.449 425 L N 1.706 122.899 121.223 -0.050 0.000 2.141 425 L HA -0.194 4.141 4.340 -0.008 0.000 0.209 425 L C 2.487 179.290 176.870 -0.112 0.000 1.094 425 L CA 1.478 56.170 54.840 -0.247 0.000 0.763 425 L CB -0.139 41.617 42.059 -0.505 0.000 0.908 425 L HN 0.706 nan 8.230 nan 0.000 0.437 426 Q N -0.648 119.113 119.800 -0.065 0.000 2.224 426 Q HA -0.164 4.171 4.340 -0.008 0.000 0.203 426 Q C 1.954 177.943 176.000 -0.018 0.000 0.970 426 Q CA 1.630 57.406 55.803 -0.046 0.000 0.865 426 Q CB 0.159 28.874 28.738 -0.038 0.000 0.922 426 Q HN 0.402 nan 8.270 nan 0.000 0.445 427 T N -0.422 114.137 114.554 0.008 0.000 2.737 427 T HA -0.155 4.190 4.350 -0.008 0.000 0.265 427 T C 1.870 176.580 174.700 0.017 0.000 1.038 427 T CA 1.202 63.315 62.100 0.022 0.000 1.144 427 T CB -0.422 68.474 68.868 0.046 0.000 0.866 427 T HN 0.429 nan 8.240 nan 0.000 0.434 428 C N 1.461 120.771 119.300 0.018 0.000 2.391 428 C HA -0.105 4.350 4.460 -0.008 0.000 0.276 428 C C 2.872 177.856 174.990 -0.010 0.000 1.217 428 C CA 0.757 59.778 59.018 0.004 0.000 1.766 428 C CB -1.031 26.705 27.740 -0.005 0.000 2.046 428 C HN 0.538 nan 8.230 nan 0.000 0.475 429 R N -0.084 120.402 120.500 -0.024 0.000 2.075 429 R HA -0.082 4.253 4.340 -0.008 0.000 0.226 429 R C 2.318 178.614 176.300 -0.006 0.000 1.114 429 R CA 1.032 57.118 56.100 -0.022 0.000 0.972 429 R CB -0.367 29.907 30.300 -0.044 0.000 0.869 429 R HN 0.645 nan 8.270 nan 0.000 0.437 430 Q N 0.574 120.372 119.800 -0.004 0.000 2.224 430 Q HA -0.046 4.289 4.340 -0.008 0.000 0.203 430 Q C 1.936 177.948 176.000 0.021 0.000 0.970 430 Q CA 0.894 56.702 55.803 0.008 0.000 0.865 430 Q CB 0.069 28.811 28.738 0.007 0.000 0.922 430 Q HN 0.320 nan 8.270 nan 0.000 0.445 431 L N 0.824 122.058 121.223 0.018 0.000 2.551 431 L HA -0.103 4.232 4.340 -0.008 0.000 0.228 431 L C 1.271 178.157 176.870 0.027 0.000 1.153 431 L CA 0.033 54.886 54.840 0.022 0.000 0.851 431 L CB -0.179 41.891 42.059 0.018 0.000 0.959 431 L HN 0.215 nan 8.230 nan 0.000 0.451 432 N N 0.720 119.438 118.700 0.029 0.000 2.443 432 N HA -0.131 4.604 4.740 -0.008 0.000 0.184 432 N C 1.551 177.088 175.510 0.045 0.000 1.037 432 N CA 0.999 54.072 53.050 0.037 0.000 0.896 432 N CB -0.104 38.404 38.487 0.035 0.000 0.959 432 N HN 0.552 nan 8.380 nan 0.000 0.442 433 I N -3.417 117.181 120.570 0.047 0.000 3.875 433 I HA 0.211 4.376 4.170 -0.008 0.000 0.329 433 I C -0.434 175.697 176.117 0.023 0.000 1.295 433 I CA 0.096 61.423 61.300 0.046 0.000 1.129 433 I CB 0.014 38.057 38.000 0.073 0.000 1.008 433 I HN -0.284 nan 8.210 nan 0.000 0.413 434 T N 2.896 117.463 114.554 0.022 0.000 2.772 434 T HA 0.343 4.688 4.350 -0.008 0.000 0.288 434 T C -0.235 174.473 174.700 0.013 0.000 0.994 434 T CA -0.486 61.622 62.100 0.013 0.000 0.951 434 T CB 1.288 70.166 68.868 0.017 0.000 0.933 434 T HN 0.391 nan 8.240 nan 0.000 0.447 435 Q N 1.804 121.603 119.800 -0.002 0.000 2.349 435 Q HA 0.441 4.776 4.340 -0.008 0.000 0.287 435 Q C 1.165 177.180 176.000 0.025 0.000 1.044 435 Q CA 0.569 56.372 55.803 -0.001 0.000 0.918 435 Q CB -0.165 28.547 28.738 -0.043 0.000 1.242 435 Q HN 0.858 nan 8.270 nan 0.000 0.405 436 G N 0.498 109.337 108.800 0.065 0.000 2.157 436 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.248 436 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.248 436 G C -0.303 174.632 174.900 0.058 0.000 0.979 436 G CA -0.070 45.099 45.100 0.115 0.000 0.650 436 G HN 0.722 nan 8.290 nan 0.000 0.529 437 V N 0.586 120.532 119.914 0.052 0.000 2.459 437 V HA 0.612 4.727 4.120 -0.008 0.000 0.295 437 V C 0.087 176.214 176.094 0.055 0.000 1.029 437 V CA -0.707 61.614 62.300 0.035 0.000 0.874 437 V CB 1.750 33.586 31.823 0.023 0.000 0.985 437 V HN 0.364 nan 8.190 nan 0.000 0.438 438 E N 2.101 122.334 120.200 0.054 0.000 2.183 438 E HA 0.599 4.944 4.350 -0.008 0.000 0.271 438 E C -0.936 175.577 176.600 -0.145 0.000 0.919 438 E CA -0.466 55.946 56.400 0.020 0.000 0.781 438 E CB 2.035 31.843 29.700 0.181 0.000 1.140 438 E HN 0.644 nan 8.360 nan 0.000 0.402 439 S N 1.308 116.912 115.700 -0.159 0.000 2.509 439 S HA 0.459 4.924 4.470 -0.008 0.000 0.297 439 S C -0.610 173.843 174.600 -0.245 0.000 1.118 439 S CA -0.751 57.355 58.200 -0.156 0.000 1.074 439 S CB 1.455 64.626 63.200 -0.047 0.000 1.038 439 S HN 0.218 nan 8.310 nan 0.000 0.498 440 V N 3.743 123.535 119.914 -0.204 0.000 2.448 440 V HA 0.431 4.546 4.120 -0.008 0.000 0.295 440 V C -0.750 175.383 176.094 0.064 0.000 1.025 440 V CA -0.767 61.446 62.300 -0.145 0.000 0.859 440 V CB 1.188 32.897 31.823 -0.191 0.000 0.988 440 V HN 0.831 nan 8.190 nan 0.000 0.431 441 F N 6.356 126.289 119.950 -0.028 0.000 2.410 441 F HA 0.599 5.121 4.527 -0.008 0.000 0.348 441 F C -0.802 175.038 175.800 0.067 0.000 1.106 441 F CA -1.300 56.708 58.000 0.012 0.000 1.163 441 F CB 0.907 39.897 39.000 -0.018 0.000 1.129 441 F HN 0.428 nan 8.300 nan 0.000 0.516 442 F N 6.871 126.422 119.950 -0.665 0.000 2.375 442 F HA 0.278 4.800 4.527 -0.008 0.000 0.361 442 F C -0.323 174.888 175.800 -0.981 0.000 1.117 442 F CA -0.837 56.786 58.000 -0.629 0.000 1.037 442 F CB 0.365 39.190 39.000 -0.293 0.000 1.192 442 F HN 0.439 nan 8.300 nan 0.000 0.452 443 D N 5.386 124.920 120.400 -1.443 0.000 2.435 443 D HA 0.214 4.849 4.640 -0.008 0.000 0.230 443 D C 1.008 176.897 176.300 -0.685 0.000 1.215 443 D CA 0.388 53.771 54.000 -1.028 0.000 0.947 443 D CB 1.276 41.714 40.800 -0.603 0.000 1.048 443 D HN 0.716 nan 8.370 nan 0.000 0.512 444 A N 3.971 126.560 122.820 -0.385 0.000 1.933 444 A HA -0.183 4.132 4.320 -0.008 0.000 0.218 444 A C 1.771 179.203 177.584 -0.254 0.000 1.175 444 A CA 1.101 53.001 52.037 -0.228 0.000 0.628 444 A CB -0.061 18.861 19.000 -0.130 0.000 0.814 444 A HN 0.467 nan 8.150 nan 0.000 0.444 445 D N -0.378 119.910 120.400 -0.186 0.000 2.116 445 D HA -0.182 4.453 4.640 -0.008 0.000 0.193 445 D C 1.820 178.038 176.300 -0.137 0.000 0.998 445 D CA 1.881 55.804 54.000 -0.129 0.000 0.836 445 D CB -0.196 40.566 40.800 -0.063 0.000 0.951 445 D HN 0.635 nan 8.370 nan 0.000 0.449 446 K N -0.415 119.877 120.400 -0.180 0.000 2.379 446 K HA 0.142 4.457 4.320 -0.008 0.000 0.194 446 K C 1.419 177.877 176.600 -0.237 0.000 1.031 446 K CA 0.207 56.388 56.287 -0.177 0.000 1.037 446 K CB 0.382 32.784 32.500 -0.163 0.000 0.824 446 K HN 0.078 nan 8.250 nan 0.000 0.516 447 L N -0.655 120.375 121.223 -0.323 0.000 3.039 447 L HA 0.368 4.703 4.340 -0.008 0.000 0.269 447 L C 0.385 177.145 176.870 -0.184 0.000 1.169 447 L CA -0.105 54.520 54.840 -0.358 0.000 0.986 447 L CB 1.375 42.999 42.059 -0.724 0.000 1.377 447 L HN 0.315 nan 8.230 nan 0.000 0.575 448 G N -0.552 108.174 108.800 -0.124 0.000 2.592 448 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.684 448 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.684 448 G C -0.155 174.766 174.900 0.033 0.000 1.291 448 G CA -0.491 44.602 45.100 -0.011 0.000 0.891 448 G HN 0.135 nan 8.290 nan 0.000 0.544 449 H N 0.313 119.443 119.070 0.099 0.000 2.548 449 H HA 0.057 4.608 4.556 -0.008 0.000 0.265 449 H C 1.441 176.814 175.328 0.076 0.000 0.969 449 H CA 1.127 57.229 56.048 0.090 0.000 1.155 449 H CB 0.260 30.049 29.762 0.045 0.000 1.394 449 H HN 0.712 nan 8.280 nan 0.000 0.570 450 D N 2.133 122.655 120.400 0.203 0.000 2.740 450 D HA -0.164 4.471 4.640 -0.008 0.000 0.231 450 D C 1.492 177.803 176.300 0.018 0.000 1.194 450 D CA 0.653 54.718 54.000 0.109 0.000 0.673 450 D CB -0.393 40.355 40.800 -0.087 0.000 0.995 450 D HN 0.567 nan 8.370 nan 0.000 0.411 451 E N -0.742 119.488 120.200 0.050 0.000 2.209 451 E HA -0.151 4.194 4.350 -0.008 0.000 0.196 451 E C 2.137 178.709 176.600 -0.048 0.000 0.993 451 E CA 1.462 57.864 56.400 0.003 0.000 0.819 451 E CB -0.716 28.988 29.700 0.006 0.000 0.745 451 E HN 0.525 nan 8.360 nan 0.000 0.477 452 G N 0.784 109.549 108.800 -0.059 0.000 2.650 452 G HA2 -0.120 3.836 3.960 -0.008 0.000 0.214 452 G HA3 -0.120 3.836 3.960 -0.008 0.000 0.214 452 G C 0.700 175.491 174.900 -0.182 0.000 1.136 452 G CA 0.391 45.430 45.100 -0.102 0.000 0.789 452 G HN 0.148 nan 8.290 nan 0.000 0.536 453 K N -1.123 119.147 120.400 -0.217 0.000 3.610 453 K HA -0.197 4.118 4.320 -0.008 0.000 0.283 453 K C 1.599 178.012 176.600 -0.313 0.000 1.210 453 K CA 1.735 57.825 56.287 -0.328 0.000 1.026 453 K CB -1.296 30.888 32.500 -0.528 0.000 1.295 453 K HN 0.535 nan 8.250 nan 0.000 0.468 454 E N -0.891 119.143 120.200 -0.277 0.000 2.106 454 E HA -0.112 4.233 4.350 -0.008 0.000 0.192 454 E C 1.580 178.011 176.600 -0.281 0.000 0.984 454 E CA 1.782 58.015 56.400 -0.279 0.000 0.806 454 E CB -0.327 29.192 29.700 -0.302 0.000 0.750 454 E HN 0.649 nan 8.360 nan 0.000 0.458 455 H N 0.368 119.349 119.070 -0.149 0.000 2.357 455 H HA 0.095 4.646 4.556 -0.008 0.000 0.301 455 H C 2.044 177.232 175.328 -0.235 0.000 1.082 455 H CA 1.428 57.415 56.048 -0.101 0.000 1.342 455 H CB 0.046 29.844 29.762 0.060 0.000 1.389 455 H HN -0.012 nan 8.280 nan 0.000 0.511 456 R N 0.147 120.374 120.500 -0.455 0.000 2.081 456 R HA -0.108 4.227 4.340 -0.008 0.000 0.235 456 R C 2.317 178.495 176.300 -0.204 0.000 1.131 456 R CA 1.315 57.117 56.100 -0.496 0.000 0.960 456 R CB -0.359 29.555 30.300 -0.643 0.000 0.856 456 R HN 0.139 nan 8.270 nan 0.000 0.436 457 V N 1.020 120.822 119.914 -0.188 0.000 2.255 457 V HA -0.279 3.836 4.120 -0.008 0.000 0.247 457 V C 2.437 178.507 176.094 -0.040 0.000 1.051 457 V CA 2.101 64.339 62.300 -0.103 0.000 1.018 457 V CB -0.772 30.982 31.823 -0.114 0.000 0.641 457 V HN 0.439 nan 8.190 nan 0.000 0.445 458 A N -0.171 122.628 122.820 -0.034 0.000 1.933 458 A HA -0.079 4.236 4.320 -0.008 0.000 0.218 458 A C 2.424 180.046 177.584 0.064 0.000 1.175 458 A CA 1.963 54.012 52.037 0.020 0.000 0.628 458 A CB -0.764 18.253 19.000 0.028 0.000 0.814 458 A HN 0.586 nan 8.150 nan 0.000 0.444 459 A N -0.317 122.553 122.820 0.084 0.000 1.908 459 A HA 0.068 4.383 4.320 -0.008 0.000 0.218 459 A C 2.408 180.068 177.584 0.127 0.000 1.181 459 A CA 2.039 54.154 52.037 0.129 0.000 0.627 459 A CB -1.413 17.702 19.000 0.192 0.000 0.818 459 A HN 0.720 nan 8.150 nan 0.000 0.445 460 G N -0.579 108.268 108.800 0.079 0.000 2.433 460 G HA2 -0.141 3.814 3.960 -0.008 0.000 0.216 460 G HA3 -0.141 3.814 3.960 -0.008 0.000 0.216 460 G C 1.529 176.520 174.900 0.153 0.000 1.186 460 G CA 1.324 46.482 45.100 0.096 0.000 0.779 460 G HN 0.334 nan 8.290 nan 0.000 0.543 461 V N 0.855 120.829 119.914 0.101 0.000 2.343 461 V HA -0.140 3.975 4.120 -0.008 0.000 0.247 461 V C 2.679 178.829 176.094 0.094 0.000 1.051 461 V CA 2.282 64.637 62.300 0.091 0.000 1.036 461 V CB -0.292 31.564 31.823 0.054 0.000 0.654 461 V HN 0.462 nan 8.190 nan 0.000 0.451 462 E N 0.370 120.628 120.200 0.096 0.000 2.051 462 E HA -0.259 4.086 4.350 -0.008 0.000 0.192 462 E C 1.935 178.582 176.600 0.078 0.000 0.991 462 E CA 1.758 58.203 56.400 0.074 0.000 0.799 462 E CB -0.563 29.187 29.700 0.083 0.000 0.748 462 E HN 0.515 nan 8.360 nan 0.000 0.449 463 F N 0.806 120.758 119.950 0.003 0.000 2.065 463 F HA -0.239 4.283 4.527 -0.008 0.000 0.298 463 F C 2.120 177.882 175.800 -0.065 0.000 1.112 463 F CA 2.231 60.222 58.000 -0.015 0.000 1.212 463 F CB -0.790 38.223 39.000 0.022 0.000 0.975 463 F HN 0.120 nan 8.300 nan 0.000 0.476 464 A N 0.266 123.157 122.820 0.118 0.000 1.940 464 A HA -0.240 4.075 4.320 -0.008 0.000 0.219 464 A C 2.257 179.744 177.584 -0.161 0.000 1.176 464 A CA 2.034 54.095 52.037 0.039 0.000 0.631 464 A CB -0.741 18.392 19.000 0.222 0.000 0.814 464 A HN 0.516 nan 8.150 nan 0.000 0.446 465 K N 0.173 120.516 120.400 -0.096 0.000 2.026 465 K HA -0.128 4.187 4.320 -0.008 0.000 0.208 465 K C 2.422 178.905 176.600 -0.195 0.000 1.048 465 K CA 1.656 57.878 56.287 -0.108 0.000 0.929 465 K CB -0.282 32.188 32.500 -0.049 0.000 0.713 465 K HN 0.680 nan 8.250 nan 0.000 0.439 466 S N 1.176 116.727 115.700 -0.249 0.000 2.419 466 S HA -0.066 4.399 4.470 -0.008 0.000 0.233 466 S C 1.589 175.945 174.600 -0.407 0.000 1.016 466 S CA 0.921 58.952 58.200 -0.282 0.000 0.974 466 S CB -0.040 63.009 63.200 -0.251 0.000 0.786 466 S HN 0.103 nan 8.310 nan 0.000 0.492 467 K N 0.987 120.986 120.400 -0.669 0.000 2.444 467 K HA 0.222 4.537 4.320 -0.008 0.000 0.193 467 K C 1.420 177.665 176.600 -0.591 0.000 1.024 467 K CA 0.612 56.403 56.287 -0.825 0.000 1.077 467 K CB -0.574 30.949 32.500 -1.627 0.000 0.833 467 K HN 0.613 nan 8.250 nan 0.000 0.517 468 G N 1.439 110.024 108.800 -0.359 0.000 2.153 468 G HA2 -0.307 3.648 3.960 -0.008 0.000 0.252 468 G HA3 -0.307 3.648 3.960 -0.008 0.000 0.252 468 G C 0.589 175.497 174.900 0.013 0.000 0.994 468 G CA 0.465 45.483 45.100 -0.136 0.000 0.698 468 G HN 0.208 nan 8.290 nan 0.000 0.521 469 Y N -0.361 119.901 120.300 -0.064 0.000 2.200 469 Y HA 0.256 4.801 4.550 -0.008 0.000 0.290 469 Y C 1.916 177.793 175.900 -0.039 0.000 1.137 469 Y CA 0.847 58.915 58.100 -0.053 0.000 1.163 469 Y CB -0.590 37.822 38.460 -0.081 0.000 0.988 469 Y HN 0.789 nan 8.280 nan 0.000 0.518 470 V N -0.756 119.224 119.914 0.110 0.000 2.876 470 V HA 0.659 4.774 4.120 -0.008 0.000 0.312 470 V C -0.833 175.269 176.094 0.014 0.000 1.085 470 V CA -1.123 61.209 62.300 0.054 0.000 0.945 470 V CB 1.929 33.785 31.823 0.055 0.000 1.017 470 V HN 0.265 nan 8.190 nan 0.000 0.428 471 Q N 0.881 120.680 119.800 -0.000 0.000 2.587 471 Q HA 0.545 4.880 4.340 -0.008 0.000 0.293 471 Q C -0.614 175.372 176.000 -0.024 0.000 1.083 471 Q CA -0.824 54.970 55.803 -0.014 0.000 0.792 471 Q CB 1.612 30.341 28.738 -0.016 0.000 1.484 471 Q HN 0.686 nan 8.270 nan 0.000 0.446 472 T N 1.200 115.738 114.554 -0.026 0.000 2.517 472 T HA 0.113 4.458 4.350 -0.008 0.000 0.229 472 T C 1.103 175.768 174.700 -0.059 0.000 1.039 472 T CA 1.908 63.987 62.100 -0.036 0.000 1.186 472 T CB -0.713 68.138 68.868 -0.029 0.000 1.016 472 T HN 1.102 nan 8.240 nan 0.000 0.475 473 G N 3.088 111.838 108.800 -0.083 0.000 2.159 473 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.256 473 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.256 473 G C -0.116 174.648 174.900 -0.227 0.000 0.977 473 G CA -0.032 44.978 45.100 -0.150 0.000 0.652 473 G HN 0.710 nan 8.290 nan 0.000 0.531 474 D N -0.627 119.681 120.400 -0.152 0.000 2.348 474 D HA 0.552 5.187 4.640 -0.008 0.000 0.249 474 D C 0.224 176.441 176.300 -0.139 0.000 1.110 474 D CA -0.092 53.821 54.000 -0.144 0.000 0.967 474 D CB 0.458 41.236 40.800 -0.038 0.000 1.139 474 D HN 0.071 nan 8.370 nan 0.000 0.466 475 Y N -0.009 120.286 120.300 -0.009 0.000 2.320 475 Y HA 0.308 4.853 4.550 -0.008 0.000 0.324 475 Y C 0.427 176.316 175.900 -0.018 0.000 1.190 475 Y CA -0.980 57.112 58.100 -0.013 0.000 1.215 475 Y CB 1.300 39.748 38.460 -0.019 0.000 1.221 475 Y HN 0.207 nan 8.280 nan 0.000 0.486 476 C N 3.825 123.234 119.300 0.182 0.000 2.482 476 C HA 0.788 5.243 4.460 -0.008 0.000 0.317 476 C C -0.994 174.020 174.990 0.040 0.000 1.197 476 C CA -0.692 58.375 59.018 0.082 0.000 1.432 476 C CB -0.228 27.554 27.740 0.071 0.000 2.062 476 C HN 0.587 nan 8.230 nan 0.000 0.471 477 V N 6.831 126.743 119.914 -0.003 0.000 2.406 477 V HA 0.445 4.560 4.120 -0.008 0.000 0.272 477 V C 0.097 176.185 176.094 -0.010 0.000 1.043 477 V CA -0.159 62.124 62.300 -0.029 0.000 0.915 477 V CB 1.251 33.037 31.823 -0.062 0.000 0.988 477 V HN 0.740 nan 8.190 nan 0.000 0.466 478 V N 6.586 126.501 119.914 0.002 0.000 2.459 478 V HA 0.568 4.683 4.120 -0.008 0.000 0.295 478 V C -0.188 175.921 176.094 0.027 0.000 1.029 478 V CA -0.564 61.758 62.300 0.036 0.000 0.874 478 V CB 1.959 33.825 31.823 0.071 0.000 0.985 478 V HN 0.741 nan 8.190 nan 0.000 0.438 479 I N 5.517 126.111 120.570 0.040 0.000 2.730 479 I HA 0.834 4.999 4.170 -0.008 0.000 0.298 479 I C -1.047 175.104 176.117 0.057 0.000 1.089 479 I CA -0.230 61.060 61.300 -0.017 0.000 1.041 479 I CB 2.232 40.215 38.000 -0.029 0.000 1.235 479 I HN 1.099 nan 8.210 nan 0.000 0.423 480 H N 4.092 123.137 119.070 -0.041 0.000 2.904 480 H HA 0.751 5.302 4.556 -0.008 0.000 0.290 480 H C -1.249 174.027 175.328 -0.086 0.000 1.437 480 H CA -0.422 55.592 56.048 -0.057 0.000 1.147 480 H CB 0.656 30.378 29.762 -0.067 0.000 1.824 480 H HN 0.710 nan 8.280 nan 0.000 0.505 489 A N 1.028 123.915 122.820 0.111 0.000 2.277 489 A HA 0.572 4.887 4.320 -0.008 0.000 0.318 489 A C -0.499 177.049 177.584 -0.060 0.000 1.339 489 A CA -0.076 51.951 52.037 -0.015 0.000 0.875 489 A CB -0.920 18.119 19.000 0.065 0.000 1.158 489 A HN 0.929 nan 8.150 nan 0.000 0.514 490 N N 1.331 119.880 118.700 -0.252 0.000 2.145 490 N HA 0.120 4.855 4.740 -0.008 0.000 0.219 490 N C 0.122 175.523 175.510 -0.181 0.000 1.266 490 N CA -0.259 52.677 53.050 -0.190 0.000 0.902 490 N CB 0.263 38.555 38.487 -0.324 0.000 1.078 490 N HN 0.570 nan 8.380 nan 0.000 0.513 491 Q N 1.087 120.716 119.800 -0.285 0.000 2.282 491 Q HA 0.443 4.778 4.340 -0.008 0.000 0.260 491 Q C -1.360 174.410 176.000 -0.383 0.000 0.964 491 Q CA -0.405 55.176 55.803 -0.370 0.000 0.880 491 Q CB 1.731 30.107 28.738 -0.604 0.000 1.286 491 Q HN 0.132 nan 8.270 nan 0.000 0.445 492 T N 3.827 118.240 114.554 -0.236 0.000 2.900 492 T HA 0.693 5.038 4.350 -0.008 0.000 0.295 492 T C -1.092 173.546 174.700 -0.103 0.000 1.044 492 T CA -0.854 61.154 62.100 -0.153 0.000 0.995 492 T CB 1.198 70.006 68.868 -0.101 0.000 1.072 492 T HN 0.606 nan 8.240 nan 0.000 0.473 493 R N 1.354 121.818 120.500 -0.059 0.000 2.698 493 R HA 0.637 4.973 4.340 -0.008 0.000 0.275 493 R C -1.185 175.091 176.300 -0.040 0.000 1.001 493 R CA -0.913 55.167 56.100 -0.033 0.000 0.896 493 R CB 2.079 32.386 30.300 0.012 0.000 1.218 493 R HN 0.495 nan 8.270 nan 0.000 0.462 494 I N 3.623 124.156 120.570 -0.062 0.000 2.354 494 I HA 0.316 4.482 4.170 -0.008 0.000 0.286 494 I C -0.595 175.504 176.117 -0.030 0.000 1.007 494 I CA -0.705 60.535 61.300 -0.098 0.000 1.167 494 I CB 1.532 39.399 38.000 -0.223 0.000 1.320 494 I HN 0.394 nan 8.210 nan 0.000 0.458 495 L N 6.979 128.234 121.223 0.053 0.000 2.329 495 L HA 0.534 4.869 4.340 -0.008 0.000 0.279 495 L C -1.044 175.961 176.870 0.225 0.000 1.014 495 L CA -0.851 54.052 54.840 0.104 0.000 0.814 495 L CB 1.974 44.073 42.059 0.067 0.000 1.257 495 L HN 0.435 nan 8.230 nan 0.000 0.424 496 L N 5.369 126.714 121.223 0.204 0.000 2.290 496 L HA 0.361 4.696 4.340 -0.008 0.000 0.284 496 L C -0.436 176.469 176.870 0.057 0.000 1.078 496 L CA 0.095 55.026 54.840 0.152 0.000 0.815 496 L CB 1.446 43.559 42.059 0.090 0.000 1.162 496 L HN 0.372 nan 8.230 nan 0.000 0.435 497 V N 5.840 125.765 119.914 0.018 0.000 2.572 497 V HA 0.143 4.258 4.120 -0.008 0.000 0.291 497 V C 0.750 176.839 176.094 -0.009 0.000 1.039 497 V CA -0.444 61.862 62.300 0.010 0.000 1.055 497 V CB 0.536 32.363 31.823 0.006 0.000 0.969 497 V HN 0.782 nan 8.190 nan 0.000 0.482 498 E N 0.000 120.200 120.200 -0.001 0.000 2.725 498 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 498 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 498 E CB 0.000 29.700 29.700 0.000 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440