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 3pp7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH 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 0.000 174.639 174.600 0.065 0.000 1.055 1 S CA 0.000 58.226 58.200 0.044 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 Q N 0.708 120.527 119.800 0.032 0.000 2.084 2 Q HA 0.044 4.387 4.340 0.004 0.000 0.202 2 Q C 1.865 177.903 176.000 0.063 0.000 0.978 2 Q CA 2.212 58.048 55.803 0.056 0.000 0.844 2 Q CB -0.568 28.168 28.738 -0.003 0.000 0.898 2 Q HN 0.731 nan 8.270 nan 0.000 0.426 3 L N -0.422 120.812 121.223 0.018 0.000 2.042 3 L HA -0.182 4.160 4.340 0.004 0.000 0.210 3 L C 2.071 178.957 176.870 0.026 0.000 1.076 3 L CA 1.813 56.656 54.840 0.004 0.000 0.749 3 L CB -0.537 41.516 42.059 -0.011 0.000 0.893 3 L HN 0.322 nan 8.230 nan 0.000 0.432 4 A N -1.230 121.620 122.820 0.050 0.000 1.898 4 A HA -0.294 4.028 4.320 0.004 0.000 0.216 4 A C 2.059 179.694 177.584 0.086 0.000 1.181 4 A CA 1.692 53.763 52.037 0.056 0.000 0.620 4 A CB -0.959 18.077 19.000 0.060 0.000 0.819 4 A HN 0.702 nan 8.150 nan 0.000 0.442 5 H N 0.936 120.018 119.070 0.020 0.000 2.319 5 H HA -0.129 4.429 4.556 0.003 0.000 0.299 5 H C 1.955 177.292 175.328 0.014 0.000 1.092 5 H CA 2.150 58.216 56.048 0.031 0.000 1.302 5 H CB -0.141 29.655 29.762 0.057 0.000 1.373 5 H HN 0.422 nan 8.280 nan 0.000 0.497 6 N N 0.411 119.108 118.700 -0.005 0.000 2.137 6 N HA -0.161 4.581 4.740 0.004 0.000 0.190 6 N C 2.100 177.555 175.510 -0.092 0.000 1.017 6 N CA 1.389 54.394 53.050 -0.075 0.000 0.859 6 N CB -0.467 37.990 38.487 -0.050 0.000 1.002 6 N HN 0.424 nan 8.380 nan 0.000 0.428 7 L N 0.378 121.565 121.223 -0.060 0.000 2.127 7 L HA -0.137 4.206 4.340 0.004 0.000 0.211 7 L C 2.147 178.978 176.870 -0.065 0.000 1.089 7 L CA 1.612 56.423 54.840 -0.048 0.000 0.757 7 L CB -0.949 41.097 42.059 -0.023 0.000 0.899 7 L HN 0.342 nan 8.230 nan 0.000 0.434 8 T N -3.121 111.370 114.554 -0.105 0.000 3.081 8 T HA 0.215 4.567 4.350 0.004 0.000 0.250 8 T C 0.700 175.321 174.700 -0.130 0.000 1.100 8 T CA -0.215 61.823 62.100 -0.103 0.000 1.038 8 T CB -0.215 68.596 68.868 -0.096 0.000 0.962 8 T HN 0.036 nan 8.240 nan 0.000 0.516 9 L N 1.840 122.960 121.223 -0.171 0.000 2.436 9 L HA 0.527 4.869 4.340 0.004 0.000 0.265 9 L C 0.394 177.207 176.870 -0.095 0.000 1.168 9 L CA -0.590 54.160 54.840 -0.150 0.000 0.815 9 L CB 1.221 43.183 42.059 -0.162 0.000 1.109 9 L HN 0.147 nan 8.230 nan 0.000 0.462 10 S N 1.524 117.175 115.700 -0.081 0.000 2.647 10 S HA 0.347 4.819 4.470 0.004 0.000 0.300 10 S C 0.656 175.149 174.600 -0.178 0.000 1.129 10 S CA -0.845 57.299 58.200 -0.094 0.000 1.029 10 S CB 1.083 64.299 63.200 0.026 0.000 1.007 10 S HN 0.549 nan 8.310 nan 0.000 0.484 11 I N 1.768 122.104 120.570 -0.390 0.000 2.850 11 I HA 0.061 4.234 4.170 0.004 0.000 0.266 11 I C 0.701 176.575 176.117 -0.405 0.000 1.257 11 I CA 1.290 62.338 61.300 -0.421 0.000 1.465 11 I CB -0.448 37.261 38.000 -0.485 0.000 1.091 11 I HN 0.515 nan 8.210 nan 0.000 0.467 12 F N 0.861 120.819 119.950 0.013 0.000 2.743 12 F HA 0.225 4.753 4.527 0.002 0.000 0.297 12 F C 0.919 176.727 175.800 0.014 0.000 1.131 12 F CA -0.586 57.422 58.000 0.014 0.000 1.426 12 F CB -0.973 38.034 39.000 0.011 0.000 1.116 12 F HN -0.017 nan 8.300 nan 0.000 0.583 13 D N 2.185 122.656 120.400 0.119 0.000 2.449 13 D HA 0.083 4.725 4.640 0.004 0.000 0.236 13 D C -2.008 174.332 176.300 0.067 0.000 1.149 13 D CA -0.943 53.106 54.000 0.083 0.000 0.878 13 D CB 0.237 41.064 40.800 0.045 0.000 1.198 13 D HN 0.008 nan 8.370 nan 0.000 0.446 14 P HA 0.046 nan 4.420 nan 0.000 0.271 14 P C -0.259 177.065 177.300 0.040 0.000 1.218 14 P CA -0.561 62.571 63.100 0.053 0.000 0.780 14 P CB 0.531 32.262 31.700 0.052 0.000 0.901 15 V N -0.055 119.877 119.914 0.030 0.000 3.319 15 V HA 0.536 4.658 4.120 0.004 0.000 0.303 15 V C 0.465 176.564 176.094 0.008 0.000 1.094 15 V CA -0.902 61.404 62.300 0.010 0.000 1.106 15 V CB -0.397 31.424 31.823 -0.003 0.000 1.099 15 V HN 0.689 nan 8.190 nan 0.000 0.476 16 A N 2.344 125.144 122.820 -0.034 0.000 2.448 16 A HA 0.290 4.612 4.320 0.004 0.000 0.239 16 A C 1.053 178.647 177.584 0.017 0.000 1.080 16 A CA 0.205 52.216 52.037 -0.043 0.000 0.779 16 A CB -0.383 18.481 19.000 -0.226 0.000 1.026 16 A HN 1.309 nan 8.150 nan 0.000 0.499 17 N N -0.594 118.189 118.700 0.138 0.000 2.434 17 N HA 0.121 4.863 4.740 0.004 0.000 0.196 17 N C -0.497 175.229 175.510 0.359 0.000 1.183 17 N CA 0.700 53.888 53.050 0.229 0.000 0.849 17 N CB -0.483 38.163 38.487 0.264 0.000 0.992 17 N HN 0.722 nan 8.380 nan 0.000 0.460 18 Y N -3.121 117.222 120.300 0.072 0.000 2.521 18 Y HA 0.477 5.029 4.550 0.003 0.000 0.332 18 Y C -1.020 174.887 175.900 0.012 0.000 1.121 18 Y CA -1.581 56.554 58.100 0.059 0.000 1.037 18 Y CB 0.971 39.402 38.460 -0.049 0.000 1.330 18 Y HN -0.091 nan 8.280 nan 0.000 0.452 19 R N 2.835 123.338 120.500 0.005 0.000 2.207 19 R HA 0.725 5.067 4.340 0.004 0.000 0.334 19 R C 0.170 176.481 176.300 0.019 0.000 1.013 19 R CA 0.371 56.418 56.100 -0.089 0.000 0.858 19 R CB 1.390 31.676 30.300 -0.024 0.000 1.094 19 R HN 1.045 nan 8.270 nan 0.000 0.457 20 A N 4.486 127.262 122.820 -0.072 0.000 1.897 20 A HA 0.113 4.435 4.320 0.004 0.000 0.215 20 A C 0.994 178.582 177.584 0.006 0.000 1.181 20 A CA 1.059 53.130 52.037 0.056 0.000 0.620 20 A CB -0.302 18.718 19.000 0.033 0.000 0.821 20 A HN 0.785 nan 8.150 nan 0.000 0.443 21 A N 0.088 122.877 122.820 -0.051 0.000 2.406 21 A HA 0.530 4.852 4.320 0.004 0.000 0.243 21 A C 0.319 177.891 177.584 -0.019 0.000 1.082 21 A CA -0.216 51.790 52.037 -0.053 0.000 0.786 21 A CB 0.204 19.149 19.000 -0.091 0.000 1.029 21 A HN 0.406 nan 8.150 nan 0.000 0.495 22 R N 0.142 120.634 120.500 -0.014 0.000 2.740 22 R HA 0.592 4.935 4.340 0.004 0.000 0.282 22 R C -1.314 174.990 176.300 0.006 0.000 0.969 22 R CA -0.482 55.624 56.100 0.009 0.000 0.918 22 R CB 1.470 31.783 30.300 0.022 0.000 1.175 22 R HN 0.671 nan 8.270 nan 0.000 0.464 23 I N 3.551 124.134 120.570 0.021 0.000 2.362 23 I HA 0.400 4.572 4.170 0.004 0.000 0.289 23 I C 0.055 176.199 176.117 0.045 0.000 0.994 23 I CA -0.601 60.712 61.300 0.023 0.000 1.158 23 I CB 1.492 39.504 38.000 0.021 0.000 1.315 23 I HN 0.312 nan 8.210 nan 0.000 0.451 24 I N 5.515 126.117 120.570 0.053 0.000 2.359 24 I HA 0.355 4.527 4.170 0.004 0.000 0.294 24 I C -0.608 175.559 176.117 0.082 0.000 0.987 24 I CA -0.337 61.017 61.300 0.091 0.000 1.225 24 I CB 1.350 39.432 38.000 0.136 0.000 1.366 24 I HN 0.524 nan 8.210 nan 0.000 0.466 25 C N 3.817 123.170 119.300 0.087 0.000 2.369 25 C HA 0.419 4.882 4.460 0.004 0.000 0.322 25 C C 0.477 175.520 174.990 0.089 0.000 1.258 25 C CA -0.651 58.414 59.018 0.077 0.000 1.487 25 C CB 1.144 28.922 27.740 0.063 0.000 2.165 25 C HN 0.688 nan 8.230 nan 0.000 0.483 26 T N 4.999 119.607 114.554 0.090 0.000 2.814 26 T HA 0.297 4.649 4.350 0.004 0.000 0.297 26 T C 0.312 175.068 174.700 0.094 0.000 0.956 26 T CA -0.047 62.112 62.100 0.097 0.000 1.123 26 T CB 0.086 69.008 68.868 0.091 0.000 0.902 26 T HN 0.361 nan 8.240 nan 0.000 0.528 27 I N 3.252 123.887 120.570 0.108 0.000 2.428 27 I HA 0.586 4.758 4.170 0.004 0.000 0.289 27 I C 0.955 177.175 176.117 0.172 0.000 1.019 27 I CA -0.104 61.266 61.300 0.117 0.000 1.351 27 I CB 0.649 38.708 38.000 0.099 0.000 1.412 27 I HN 0.799 nan 8.210 nan 0.000 0.513 28 G N 6.246 115.152 108.800 0.177 0.000 2.911 28 G HA2 0.489 4.451 3.960 0.004 0.000 0.299 28 G HA3 0.489 4.451 3.960 0.004 0.000 0.299 28 G C -2.541 172.502 174.900 0.238 0.000 1.283 28 G CA -0.434 44.824 45.100 0.263 0.000 0.805 28 G HN 0.270 nan 8.290 nan 0.000 0.548 29 P HA -0.048 nan 4.420 nan 0.000 0.216 29 P C 2.030 179.388 177.300 0.098 0.000 1.150 29 P CA 1.844 65.042 63.100 0.163 0.000 0.843 29 P CB 0.154 31.923 31.700 0.114 0.000 0.787 30 S N -1.511 114.238 115.700 0.083 0.000 2.442 30 S HA -0.084 4.388 4.470 0.004 0.000 0.236 30 S C 1.418 176.045 174.600 0.044 0.000 1.007 30 S CA 1.824 60.054 58.200 0.050 0.000 0.965 30 S CB -0.869 62.354 63.200 0.038 0.000 0.773 30 S HN 0.400 nan 8.310 nan 0.000 0.504 31 T N -2.691 111.898 114.554 0.057 0.000 3.192 31 T HA 0.282 4.634 4.350 0.004 0.000 0.295 31 T C 0.977 175.695 174.700 0.030 0.000 0.947 31 T CA -0.386 61.740 62.100 0.044 0.000 0.916 31 T CB 0.024 68.922 68.868 0.050 0.000 1.169 31 T HN 0.148 nan 8.240 nan 0.000 0.540 32 Q N 2.202 122.015 119.800 0.022 0.000 2.297 32 Q HA 0.049 4.391 4.340 0.004 0.000 0.204 32 Q C 1.021 176.996 176.000 -0.042 0.000 0.962 32 Q CA 0.670 56.452 55.803 -0.034 0.000 0.879 32 Q CB 0.073 28.743 28.738 -0.113 0.000 0.947 32 Q HN 0.717 nan 8.270 nan 0.000 0.462 33 S N -0.933 114.756 115.700 -0.018 0.000 2.593 33 S HA 0.059 4.531 4.470 0.004 0.000 0.269 33 S C 1.453 176.047 174.600 -0.010 0.000 1.334 33 S CA -0.138 58.052 58.200 -0.017 0.000 1.015 33 S CB 1.340 64.536 63.200 -0.006 0.000 0.912 33 S HN 0.198 nan 8.310 nan 0.000 0.541 34 V N -0.649 119.259 119.914 -0.011 0.000 2.332 34 V HA -0.133 3.989 4.120 0.004 0.000 0.248 34 V C 2.298 178.393 176.094 0.002 0.000 1.055 34 V CA 1.840 64.137 62.300 -0.005 0.000 1.038 34 V CB -1.219 30.600 31.823 -0.006 0.000 0.651 34 V HN 0.840 nan 8.190 nan 0.000 0.450 35 E N 0.995 121.197 120.200 0.004 0.000 2.150 35 E HA -0.067 4.286 4.350 0.004 0.000 0.193 35 E C 2.398 179.006 176.600 0.013 0.000 0.985 35 E CA 1.586 57.991 56.400 0.009 0.000 0.814 35 E CB -0.483 29.222 29.700 0.008 0.000 0.752 35 E HN 0.725 nan 8.360 nan 0.000 0.466 36 A N 1.172 124.000 122.820 0.013 0.000 1.873 36 A HA -0.116 4.206 4.320 0.004 0.000 0.215 36 A C 2.384 179.981 177.584 0.022 0.000 1.186 36 A CA 0.964 53.012 52.037 0.018 0.000 0.616 36 A CB -0.742 18.268 19.000 0.018 0.000 0.823 36 A HN 0.175 nan 8.150 nan 0.000 0.442 37 L N -0.512 120.721 121.223 0.017 0.000 2.042 37 L HA -0.231 4.112 4.340 0.004 0.000 0.210 37 L C 2.623 179.505 176.870 0.021 0.000 1.076 37 L CA 1.655 56.506 54.840 0.018 0.000 0.749 37 L CB -0.451 41.614 42.059 0.010 0.000 0.893 37 L HN 0.361 nan 8.230 nan 0.000 0.432 38 K N -0.045 120.366 120.400 0.018 0.000 2.063 38 K HA -0.151 4.172 4.320 0.004 0.000 0.208 38 K C 2.136 178.751 176.600 0.025 0.000 1.048 38 K CA 1.445 57.744 56.287 0.020 0.000 0.928 38 K CB -0.528 31.982 32.500 0.016 0.000 0.713 38 K HN 0.435 nan 8.250 nan 0.000 0.442 39 G N 1.593 110.409 108.800 0.026 0.000 2.446 39 G HA2 -0.250 3.712 3.960 0.004 0.000 0.217 39 G HA3 -0.250 3.712 3.960 0.004 0.000 0.217 39 G C 1.438 176.360 174.900 0.037 0.000 1.168 39 G CA 0.521 45.640 45.100 0.032 0.000 0.771 39 G HN 0.071 nan 8.290 nan 0.000 0.551 40 L N 0.687 121.932 121.223 0.037 0.000 2.012 40 L HA -0.006 4.336 4.340 0.004 0.000 0.210 40 L C 2.877 179.771 176.870 0.041 0.000 1.073 40 L CA 1.176 56.041 54.840 0.042 0.000 0.748 40 L CB -0.647 41.436 42.059 0.041 0.000 0.891 40 L HN 0.256 nan 8.230 nan 0.000 0.431 41 I N -1.259 119.333 120.570 0.037 0.000 2.142 41 I HA -0.362 3.811 4.170 0.004 0.000 0.240 41 I C 2.444 178.586 176.117 0.043 0.000 1.078 41 I CA 1.297 62.620 61.300 0.039 0.000 1.343 41 I CB -0.343 37.677 38.000 0.033 0.000 1.046 41 I HN 0.351 nan 8.210 nan 0.000 0.405 42 Q N 0.014 119.838 119.800 0.040 0.000 2.226 42 Q HA -0.145 4.198 4.340 0.004 0.000 0.204 42 Q C 2.315 178.341 176.000 0.044 0.000 0.975 42 Q CA 1.448 57.276 55.803 0.041 0.000 0.866 42 Q CB -0.068 28.691 28.738 0.035 0.000 0.915 42 Q HN 0.422 nan 8.270 nan 0.000 0.440 43 S N -1.117 114.611 115.700 0.046 0.000 2.428 43 S HA 0.024 4.496 4.470 0.004 0.000 0.230 43 S C 1.250 175.880 174.600 0.051 0.000 1.014 43 S CA 0.972 59.202 58.200 0.050 0.000 0.957 43 S CB 0.410 63.643 63.200 0.054 0.000 0.784 43 S HN 0.653 nan 8.310 nan 0.000 0.499 44 G N 0.731 109.561 108.800 0.049 0.000 2.321 44 G HA2 -0.136 3.827 3.960 0.004 0.000 0.174 44 G HA3 -0.136 3.827 3.960 0.004 0.000 0.174 44 G C -0.007 174.921 174.900 0.047 0.000 1.008 44 G CA -0.273 44.856 45.100 0.049 0.000 0.739 44 G HN 0.374 nan 8.290 nan 0.000 0.502 45 M N 1.560 121.188 119.600 0.047 0.000 2.219 45 M HA 0.541 5.023 4.480 0.004 0.000 0.353 45 M C 0.994 177.322 176.300 0.047 0.000 1.304 45 M CA 0.631 55.959 55.300 0.047 0.000 1.115 45 M CB 0.959 33.587 32.600 0.046 0.000 1.664 45 M HN -0.033 nan 8.290 nan 0.000 0.459 46 S N 3.226 118.956 115.700 0.049 0.000 2.514 46 S HA 0.226 4.698 4.470 0.004 0.000 0.223 46 S C -0.178 174.450 174.600 0.046 0.000 1.046 46 S CA -0.275 57.954 58.200 0.048 0.000 0.914 46 S CB 0.574 63.804 63.200 0.051 0.000 0.807 46 S HN 0.647 nan 8.310 nan 0.000 0.497 47 V N 1.683 121.631 119.914 0.057 0.000 2.638 47 V HA 0.734 4.856 4.120 0.004 0.000 0.306 47 V C -0.558 175.571 176.094 0.059 0.000 1.052 47 V CA -1.260 61.077 62.300 0.061 0.000 0.885 47 V CB 1.392 33.281 31.823 0.110 0.000 0.999 47 V HN 0.243 nan 8.190 nan 0.000 0.424 48 A N 4.606 127.445 122.820 0.030 0.000 2.269 48 A HA 0.648 4.970 4.320 0.004 0.000 0.302 48 A C 0.158 177.752 177.584 0.017 0.000 1.266 48 A CA -0.371 51.686 52.037 0.032 0.000 0.894 48 A CB 0.143 19.155 19.000 0.021 0.000 1.147 48 A HN 0.870 nan 8.150 nan 0.000 0.537 49 R N 3.496 124.031 120.500 0.059 0.000 2.254 49 R HA 0.540 4.882 4.340 0.004 0.000 0.318 49 R C -0.803 175.542 176.300 0.075 0.000 1.031 49 R CA -0.251 55.880 56.100 0.051 0.000 0.905 49 R CB 0.497 30.901 30.300 0.173 0.000 1.050 49 R HN 0.763 nan 8.270 nan 0.000 0.456 50 M N 3.945 123.579 119.600 0.056 0.000 2.088 50 M HA 0.190 4.673 4.480 0.004 0.000 0.346 50 M C -0.320 176.067 176.300 0.145 0.000 1.111 50 M CA -0.763 54.626 55.300 0.148 0.000 1.017 50 M CB 1.512 34.244 32.600 0.220 0.000 1.568 50 M HN 0.438 nan 8.290 nan 0.000 0.445 51 N N 2.611 121.384 118.700 0.122 0.000 2.469 51 N HA 0.174 4.916 4.740 0.004 0.000 0.239 51 N C -0.481 175.074 175.510 0.075 0.000 1.053 51 N CA -0.119 52.983 53.050 0.087 0.000 0.937 51 N CB 0.277 38.761 38.487 -0.004 0.000 1.163 51 N HN 0.466 nan 8.380 nan 0.000 0.509 52 F N 1.315 121.185 119.950 -0.132 0.000 2.804 52 F HA 0.117 4.646 4.527 0.004 0.000 0.303 52 F C 2.083 177.908 175.800 0.041 0.000 1.154 52 F CA 0.106 58.056 58.000 -0.084 0.000 1.401 52 F CB -0.059 38.874 39.000 -0.112 0.000 1.106 52 F HN 0.452 nan 8.300 nan 0.000 0.568 53 S N -1.392 114.399 115.700 0.153 0.000 2.419 53 S HA -0.132 4.340 4.470 0.004 0.000 0.233 53 S C 0.631 175.318 174.600 0.146 0.000 1.016 53 S CA 0.766 59.041 58.200 0.125 0.000 0.974 53 S CB -0.607 62.651 63.200 0.097 0.000 0.786 53 S HN 0.613 nan 8.310 nan 0.000 0.492 54 H N -1.897 117.214 119.070 0.069 0.000 2.895 54 H HA 0.563 5.121 4.556 0.004 0.000 0.373 54 H C -0.241 175.047 175.328 -0.068 0.000 1.174 54 H CA -0.393 55.646 56.048 -0.016 0.000 1.144 54 H CB 1.502 31.232 29.762 -0.054 0.000 1.793 54 H HN 0.243 nan 8.280 nan 0.000 0.551 55 G N 1.409 110.270 108.800 0.101 0.000 2.712 55 G HA2 -0.078 3.884 3.960 0.004 0.000 0.686 55 G HA3 -0.078 3.884 3.960 0.004 0.000 0.686 55 G C -0.380 174.426 174.900 -0.156 0.000 1.181 55 G CA -0.298 44.673 45.100 -0.214 0.000 0.762 55 G HN 1.147 nan 8.290 nan 0.000 0.641 56 S N 0.410 116.018 115.700 -0.154 0.000 2.655 56 S HA 0.487 4.959 4.470 0.004 0.000 0.265 56 S C 1.228 175.815 174.600 -0.021 0.000 1.240 56 S CA 0.348 58.506 58.200 -0.070 0.000 0.986 56 S CB 1.050 64.214 63.200 -0.060 0.000 0.985 56 S HN 0.759 nan 8.310 nan 0.000 0.562 57 H N -0.095 118.841 119.070 -0.223 0.000 2.422 57 H HA -0.118 4.440 4.556 0.004 0.000 0.298 57 H C 2.142 177.362 175.328 -0.180 0.000 1.098 57 H CA 1.717 57.514 56.048 -0.419 0.000 1.315 57 H CB 0.103 29.457 29.762 -0.681 0.000 1.382 57 H HN 0.843 nan 8.280 nan 0.000 0.523 58 E N 0.536 120.756 120.200 0.034 0.000 2.077 58 E HA -0.219 4.133 4.350 0.004 0.000 0.193 58 E C 1.932 178.554 176.600 0.038 0.000 0.989 58 E CA 0.855 57.285 56.400 0.049 0.000 0.800 58 E CB -0.102 29.618 29.700 0.033 0.000 0.746 58 E HN 0.463 nan 8.360 nan 0.000 0.452 59 Y N 0.691 120.904 120.300 -0.146 0.000 2.181 59 Y HA -0.250 4.303 4.550 0.004 0.000 0.288 59 Y C 2.218 177.982 175.900 -0.227 0.000 1.146 59 Y CA 2.162 60.123 58.100 -0.232 0.000 1.164 59 Y CB -0.082 38.151 38.460 -0.379 0.000 0.982 59 Y HN 0.214 nan 8.280 nan 0.000 0.515 60 H N -1.195 117.915 119.070 0.067 0.000 2.436 60 H HA -0.089 4.469 4.556 0.004 0.000 0.294 60 H C 2.039 177.453 175.328 0.143 0.000 1.048 60 H CA 1.350 57.441 56.048 0.071 0.000 1.353 60 H CB -0.260 29.536 29.762 0.057 0.000 1.414 60 H HN 0.356 nan 8.280 nan 0.000 0.536 61 Q N 1.010 120.994 119.800 0.307 0.000 2.096 61 Q HA -0.109 4.233 4.340 0.004 0.000 0.204 61 Q C 2.040 178.086 176.000 0.076 0.000 0.982 61 Q CA 2.085 58.038 55.803 0.249 0.000 0.850 61 Q CB -0.305 28.595 28.738 0.269 0.000 0.901 61 Q HN 0.304 nan 8.270 nan 0.000 0.422 62 T N -0.417 114.125 114.554 -0.019 0.000 2.746 62 T HA -0.124 4.228 4.350 0.004 0.000 0.267 62 T C 1.706 176.338 174.700 -0.114 0.000 1.039 62 T CA 1.710 63.751 62.100 -0.099 0.000 1.142 62 T CB -0.582 68.169 68.868 -0.195 0.000 0.866 62 T HN 0.401 nan 8.240 nan 0.000 0.444 63 T N 2.312 116.780 114.554 -0.143 0.000 2.708 63 T HA -0.013 4.339 4.350 0.004 0.000 0.266 63 T C 1.989 176.686 174.700 -0.005 0.000 1.037 63 T CA 1.048 63.104 62.100 -0.073 0.000 1.146 63 T CB -0.481 68.382 68.868 -0.009 0.000 0.865 63 T HN 0.311 nan 8.240 nan 0.000 0.435 64 I N 1.593 122.184 120.570 0.036 0.000 2.091 64 I HA -0.256 3.917 4.170 0.004 0.000 0.239 64 I C 2.500 178.613 176.117 -0.007 0.000 1.061 64 I CA 1.207 62.517 61.300 0.017 0.000 1.317 64 I CB -0.482 37.529 38.000 0.019 0.000 1.031 64 I HN 0.174 nan 8.210 nan 0.000 0.401 65 N N 1.091 119.788 118.700 -0.004 0.000 2.069 65 N HA -0.182 4.560 4.740 0.004 0.000 0.191 65 N C 1.589 177.088 175.510 -0.018 0.000 1.031 65 N CA 1.486 54.529 53.050 -0.012 0.000 0.852 65 N CB -0.708 37.776 38.487 -0.006 0.000 1.018 65 N HN 0.333 nan 8.380 nan 0.000 0.423 66 N N 0.231 118.916 118.700 -0.025 0.000 2.188 66 N HA -0.053 4.689 4.740 0.004 0.000 0.184 66 N C 1.811 177.311 175.510 -0.017 0.000 1.018 66 N CA 0.384 53.419 53.050 -0.025 0.000 0.858 66 N CB -0.458 38.006 38.487 -0.039 0.000 0.989 66 N HN 0.032 nan 8.380 nan 0.000 0.426 67 V N 1.164 121.069 119.914 -0.015 0.000 2.261 67 V HA -0.208 3.914 4.120 0.004 0.000 0.246 67 V C 2.231 178.316 176.094 -0.015 0.000 1.047 67 V CA 1.587 63.880 62.300 -0.010 0.000 1.015 67 V CB -0.388 31.430 31.823 -0.008 0.000 0.642 67 V HN 0.246 nan 8.190 nan 0.000 0.446 68 R N -0.517 119.970 120.500 -0.022 0.000 2.105 68 R HA -0.214 4.128 4.340 0.004 0.000 0.239 68 R C 2.444 178.731 176.300 -0.021 0.000 1.135 68 R CA 1.740 57.824 56.100 -0.027 0.000 0.967 68 R CB -0.330 29.949 30.300 -0.035 0.000 0.861 68 R HN 0.592 nan 8.270 nan 0.000 0.442 69 Q N 0.116 119.906 119.800 -0.017 0.000 2.016 69 Q HA -0.128 4.214 4.340 0.004 0.000 0.200 69 Q C 2.140 178.136 176.000 -0.007 0.000 0.978 69 Q CA 1.554 57.350 55.803 -0.012 0.000 0.833 69 Q CB -0.089 28.642 28.738 -0.011 0.000 0.895 69 Q HN 0.382 nan 8.270 nan 0.000 0.427 70 A N 0.842 123.659 122.820 -0.005 0.000 1.917 70 A HA -0.204 4.118 4.320 0.004 0.000 0.219 70 A C 2.232 179.818 177.584 0.004 0.000 1.182 70 A CA 1.957 53.995 52.037 0.001 0.000 0.633 70 A CB -0.938 18.064 19.000 0.003 0.000 0.819 70 A HN 0.551 nan 8.150 nan 0.000 0.448 71 A N -0.276 122.544 122.820 -0.001 0.000 1.873 71 A HA 0.197 4.520 4.320 0.004 0.000 0.215 71 A C 2.553 180.137 177.584 -0.000 0.000 1.186 71 A CA 2.116 54.153 52.037 0.001 0.000 0.616 71 A CB -1.155 17.840 19.000 -0.008 0.000 0.823 71 A HN 1.117 nan 8.150 nan 0.000 0.442 72 A N -0.217 122.599 122.820 -0.008 0.000 1.883 72 A HA -0.228 4.094 4.320 0.004 0.000 0.217 72 A C 1.917 179.502 177.584 0.002 0.000 1.186 72 A CA 1.864 53.897 52.037 -0.007 0.000 0.624 72 A CB -0.652 18.340 19.000 -0.013 0.000 0.822 72 A HN 0.637 nan 8.150 nan 0.000 0.444 73 E N -0.594 119.607 120.200 0.003 0.000 2.160 73 E HA -0.118 4.234 4.350 0.004 0.000 0.195 73 E C 1.540 178.148 176.600 0.012 0.000 0.991 73 E CA 1.039 57.443 56.400 0.006 0.000 0.810 73 E CB -0.184 29.519 29.700 0.005 0.000 0.742 73 E HN 0.634 nan 8.360 nan 0.000 0.466 74 L N -0.706 120.526 121.223 0.015 0.000 2.592 74 L HA 0.176 4.518 4.340 0.004 0.000 0.227 74 L C 1.111 177.998 176.870 0.029 0.000 1.127 74 L CA 0.141 54.995 54.840 0.022 0.000 0.884 74 L CB 0.200 42.274 42.059 0.025 0.000 1.065 74 L HN 0.210 nan 8.230 nan 0.000 0.457 75 G N 1.481 110.296 108.800 0.025 0.000 2.273 75 G HA2 -0.232 3.731 3.960 0.004 0.000 0.280 75 G HA3 -0.232 3.731 3.960 0.004 0.000 0.280 75 G C 0.083 175.009 174.900 0.043 0.000 1.047 75 G CA 0.477 45.597 45.100 0.033 0.000 0.869 75 G HN 0.296 nan 8.290 nan 0.000 0.502 76 V N -4.131 115.802 119.914 0.033 0.000 3.158 76 V HA 0.852 4.974 4.120 0.004 0.000 0.315 76 V C -0.181 175.919 176.094 0.010 0.000 1.148 76 V CA -1.848 60.474 62.300 0.037 0.000 1.042 76 V CB 2.180 34.032 31.823 0.048 0.000 1.101 76 V HN 0.149 nan 8.190 nan 0.000 0.448 77 N N 1.783 120.487 118.700 0.007 0.000 2.443 77 N HA 0.569 5.311 4.740 0.004 0.000 0.269 77 N C -1.381 174.126 175.510 -0.006 0.000 0.985 77 N CA -0.289 52.750 53.050 -0.019 0.000 0.921 77 N CB 1.846 40.309 38.487 -0.039 0.000 1.195 77 N HN 0.562 nan 8.380 nan 0.000 0.492 78 I N 1.435 121.997 120.570 -0.013 0.000 2.404 78 I HA 0.371 4.543 4.170 0.004 0.000 0.293 78 I C 0.686 176.793 176.117 -0.018 0.000 0.992 78 I CA -1.117 60.180 61.300 -0.004 0.000 1.149 78 I CB 1.110 39.112 38.000 0.002 0.000 1.315 78 I HN 0.366 nan 8.210 nan 0.000 0.446 79 A N 7.429 130.243 122.820 -0.010 0.000 2.386 79 A HA 0.652 4.974 4.320 0.004 0.000 0.248 79 A C -0.134 177.425 177.584 -0.042 0.000 1.082 79 A CA -0.153 51.868 52.037 -0.026 0.000 0.789 79 A CB 0.304 19.300 19.000 -0.007 0.000 1.025 79 A HN 0.646 nan 8.150 nan 0.000 0.490 80 I N 1.324 121.848 120.570 -0.076 0.000 2.418 80 I HA 0.499 4.671 4.170 0.004 0.000 0.287 80 I C 0.315 176.322 176.117 -0.184 0.000 1.008 80 I CA -0.186 61.054 61.300 -0.100 0.000 1.104 80 I CB 1.811 39.760 38.000 -0.085 0.000 1.264 80 I HN 0.685 nan 8.210 nan 0.000 0.438 81 A N 7.344 130.005 122.820 -0.265 0.000 2.318 81 A HA 0.701 5.024 4.320 0.004 0.000 0.324 81 A C -0.986 176.311 177.584 -0.479 0.000 1.170 81 A CA -0.506 51.201 52.037 -0.550 0.000 0.810 81 A CB 1.231 19.608 19.000 -1.038 0.000 1.198 81 A HN 0.766 nan 8.150 nan 0.000 0.484 82 L N 2.722 123.648 121.223 -0.495 0.000 2.262 82 L HA 0.372 4.714 4.340 0.004 0.000 0.288 82 L C -0.899 175.739 176.870 -0.385 0.000 1.035 82 L CA -0.515 54.060 54.840 -0.442 0.000 0.820 82 L CB 0.824 42.554 42.059 -0.549 0.000 1.204 82 L HN 0.686 nan 8.230 nan 0.000 0.424 83 D N 3.986 124.265 120.400 -0.201 0.000 2.396 83 D HA 0.139 4.781 4.640 0.004 0.000 0.225 83 D C -0.059 176.255 176.300 0.024 0.000 1.121 83 D CA -0.155 53.847 54.000 0.003 0.000 0.853 83 D CB 1.279 42.177 40.800 0.164 0.000 1.043 83 D HN 0.577 nan 8.370 nan 0.000 0.500 84 T N 0.843 115.399 114.554 0.003 0.000 2.918 84 T HA 0.104 4.456 4.350 0.004 0.000 0.302 84 T C 1.330 176.089 174.700 0.098 0.000 1.045 84 T CA -0.463 61.652 62.100 0.024 0.000 1.114 84 T CB 1.901 70.772 68.868 0.006 0.000 0.965 84 T HN 0.378 nan 8.240 nan 0.000 0.540 85 K N 2.152 122.629 120.400 0.128 0.000 2.026 85 K HA 0.127 4.449 4.320 0.004 0.000 0.208 85 K C 1.180 177.831 176.600 0.086 0.000 1.048 85 K CA 1.235 57.590 56.287 0.114 0.000 0.929 85 K CB -1.017 31.559 32.500 0.128 0.000 0.713 85 K HN 1.199 nan 8.250 nan 0.000 0.439 86 G N 0.713 109.567 108.800 0.090 0.000 2.829 86 G HA2 -0.185 3.777 3.960 0.004 0.000 0.628 86 G HA3 -0.185 3.777 3.960 0.004 0.000 0.628 86 G C -2.700 172.252 174.900 0.087 0.000 1.412 86 G CA -0.435 44.725 45.100 0.099 0.000 0.864 86 G HN 0.221 nan 8.290 nan 0.000 0.544 87 P HA 0.342 nan 4.420 nan 0.000 0.271 87 P C -0.311 176.991 177.300 0.004 0.000 1.216 87 P CA 0.454 63.614 63.100 0.100 0.000 0.776 87 P CB 1.039 32.842 31.700 0.172 0.000 0.881 88 E N 1.582 121.769 120.200 -0.022 0.000 2.343 88 E HA 0.540 4.892 4.350 0.004 0.000 0.270 88 E C -0.591 175.970 176.600 -0.066 0.000 0.895 88 E CA -0.880 55.466 56.400 -0.090 0.000 0.767 88 E CB 2.022 31.695 29.700 -0.045 0.000 1.248 88 E HN 0.377 nan 8.360 nan 0.000 0.440 89 I N 2.325 122.836 120.570 -0.099 0.000 2.362 89 I HA 0.453 4.626 4.170 0.004 0.000 0.289 89 I C -0.134 175.981 176.117 -0.005 0.000 0.994 89 I CA -0.625 60.649 61.300 -0.043 0.000 1.158 89 I CB 1.040 38.998 38.000 -0.070 0.000 1.315 89 I HN 0.233 nan 8.210 nan 0.000 0.451 90 R N 2.873 123.387 120.500 0.024 0.000 2.837 90 R HA 0.554 4.897 4.340 0.004 0.000 0.271 90 R C -0.299 176.038 176.300 0.061 0.000 0.993 90 R CA -0.865 55.267 56.100 0.053 0.000 0.931 90 R CB 2.172 32.511 30.300 0.065 0.000 1.206 90 R HN 0.695 nan 8.270 nan 0.000 0.474 91 T N -1.387 113.239 114.554 0.121 0.000 2.726 91 T HA 0.334 4.686 4.350 0.004 0.000 0.294 91 T C 0.905 175.693 174.700 0.148 0.000 1.013 91 T CA -0.309 61.891 62.100 0.167 0.000 0.996 91 T CB 1.045 70.071 68.868 0.263 0.000 1.016 91 T HN 0.621 nan 8.240 nan 0.000 0.529 92 G N -0.347 108.554 108.800 0.169 0.000 2.531 92 G HA2 0.456 4.419 3.960 0.004 0.000 0.253 92 G HA3 0.456 4.419 3.960 0.004 0.000 0.253 92 G C -0.407 174.459 174.900 -0.057 0.000 1.439 92 G CA -0.816 44.395 45.100 0.186 0.000 1.056 92 G HN 0.846 nan 8.290 nan 0.000 0.555 93 Q N -1.323 118.426 119.800 -0.085 0.000 2.256 93 Q HA 0.513 4.856 4.340 0.004 0.000 0.232 93 Q C -1.397 174.420 176.000 -0.306 0.000 0.965 93 Q CA -0.068 55.686 55.803 -0.081 0.000 0.908 93 Q CB 1.505 30.243 28.738 0.001 0.000 1.209 93 Q HN 0.351 nan 8.270 nan 0.000 0.489 94 F N -0.424 119.560 119.950 0.057 0.000 2.551 94 F HA 0.285 4.815 4.527 0.004 0.000 0.316 94 F C -0.351 175.473 175.800 0.040 0.000 1.089 94 F CA -1.105 56.927 58.000 0.053 0.000 0.915 94 F CB 1.395 40.398 39.000 0.005 0.000 1.186 94 F HN 0.155 nan 8.300 nan 0.000 0.456 95 V N 3.145 123.196 119.914 0.228 0.000 2.441 95 V HA 0.259 4.382 4.120 0.004 0.000 0.279 95 V C 0.888 177.057 176.094 0.124 0.000 0.990 95 V CA 1.396 63.779 62.300 0.139 0.000 1.116 95 V CB -0.235 31.660 31.823 0.120 0.000 0.977 95 V HN 1.097 nan 8.190 nan 0.000 0.470 96 G N 4.091 112.943 108.800 0.087 0.000 2.141 96 G HA2 0.024 3.987 3.960 0.004 0.000 0.231 96 G HA3 0.024 3.987 3.960 0.004 0.000 0.231 96 G C 0.984 175.916 174.900 0.052 0.000 0.984 96 G CA 0.119 45.253 45.100 0.057 0.000 0.660 96 G HN 2.165 nan 8.290 nan 0.000 0.525 97 G N -1.192 107.662 108.800 0.089 0.000 2.166 97 G HA2 0.010 3.972 3.960 0.004 0.000 0.260 97 G HA3 0.010 3.972 3.960 0.004 0.000 0.260 97 G C -0.039 174.884 174.900 0.038 0.000 0.986 97 G CA 1.179 46.328 45.100 0.081 0.000 0.683 97 G HN 1.740 nan 8.290 nan 0.000 0.527 98 D N -1.248 119.155 120.400 0.004 0.000 2.706 98 D HA 0.709 5.351 4.640 0.004 0.000 0.225 98 D C -0.616 175.511 176.300 -0.289 0.000 1.241 98 D CA 0.696 54.597 54.000 -0.165 0.000 0.784 98 D CB 1.266 42.001 40.800 -0.108 0.000 1.521 98 D HN 1.076 nan 8.370 nan 0.000 0.461 99 A N 1.886 124.406 122.820 -0.499 0.000 2.476 99 A HA 0.511 4.833 4.320 0.004 0.000 0.280 99 A C -1.263 176.112 177.584 -0.347 0.000 1.081 99 A CA -0.598 51.158 52.037 -0.469 0.000 0.753 99 A CB 1.072 19.545 19.000 -0.878 0.000 1.248 99 A HN 0.333 nan 8.150 nan 0.000 0.424 100 V N 4.745 124.543 119.914 -0.192 0.000 2.370 100 V HA 0.197 4.319 4.120 0.004 0.000 0.257 100 V C 0.119 176.157 176.094 -0.094 0.000 1.064 100 V CA 0.034 62.247 62.300 -0.144 0.000 0.975 100 V CB 0.164 31.932 31.823 -0.091 0.000 1.067 100 V HN 0.808 nan 8.190 nan 0.000 0.485 101 M N 4.579 124.117 119.600 -0.103 0.000 2.233 101 M HA 0.504 4.986 4.480 0.004 0.000 0.355 101 M C 0.031 176.328 176.300 -0.005 0.000 1.191 101 M CA 0.032 55.315 55.300 -0.030 0.000 1.101 101 M CB 0.877 33.469 32.600 -0.013 0.000 1.592 101 M HN 0.568 nan 8.290 nan 0.000 0.461 102 E N 1.447 121.657 120.200 0.016 0.000 2.248 102 E HA 0.409 4.761 4.350 0.004 0.000 0.267 102 E C -0.746 175.869 176.600 0.024 0.000 0.877 102 E CA -0.918 55.491 56.400 0.016 0.000 0.759 102 E CB 2.766 32.474 29.700 0.012 0.000 1.182 102 E HN 0.482 nan 8.360 nan 0.000 0.418 103 R N 0.750 121.263 120.500 0.022 0.000 2.585 103 R HA 0.067 4.409 4.340 0.004 0.000 0.275 103 R C 0.961 177.273 176.300 0.020 0.000 1.018 103 R CA 1.823 57.936 56.100 0.022 0.000 1.072 103 R CB -0.033 30.277 30.300 0.017 0.000 0.953 103 R HN 0.873 nan 8.270 nan 0.000 0.419 104 G N 2.071 110.884 108.800 0.021 0.000 2.299 104 G HA2 -0.339 3.624 3.960 0.004 0.000 0.237 104 G HA3 -0.339 3.624 3.960 0.004 0.000 0.237 104 G C 0.219 175.128 174.900 0.015 0.000 1.027 104 G CA 0.055 45.165 45.100 0.017 0.000 0.619 104 G HN 0.966 nan 8.290 nan 0.000 0.513 105 A N 0.184 123.016 122.820 0.020 0.000 2.448 105 A HA 0.602 4.924 4.320 0.004 0.000 0.239 105 A C 0.640 178.228 177.584 0.007 0.000 1.080 105 A CA 1.580 53.631 52.037 0.023 0.000 0.779 105 A CB 0.239 19.261 19.000 0.037 0.000 1.026 105 A HN 0.924 nan 8.150 nan 0.000 0.499 106 T N 0.529 115.083 114.554 -0.001 0.000 2.823 106 T HA 0.548 4.900 4.350 0.004 0.000 0.279 106 T C -0.067 174.590 174.700 -0.072 0.000 0.998 106 T CA 0.016 62.073 62.100 -0.072 0.000 0.994 106 T CB 0.558 69.373 68.868 -0.088 0.000 0.960 106 T HN 1.234 nan 8.240 nan 0.000 0.448 107 C N 1.745 120.934 119.300 -0.184 0.000 3.213 107 C HA 0.892 5.354 4.460 0.004 0.000 0.319 107 C C -1.839 172.876 174.990 -0.458 0.000 1.386 107 C CA -1.184 57.767 59.018 -0.112 0.000 1.494 107 C CB 0.307 28.121 27.740 0.122 0.000 1.905 107 C HN 0.814 nan 8.230 nan 0.000 0.456 108 Y N 0.685 120.911 120.300 -0.123 0.000 2.346 108 Y HA 0.579 5.132 4.550 0.004 0.000 0.332 108 Y C 0.219 175.853 175.900 -0.443 0.000 0.985 108 Y CA -0.752 57.213 58.100 -0.225 0.000 1.112 108 Y CB 1.995 40.345 38.460 -0.184 0.000 1.170 108 Y HN 0.811 nan 8.280 nan 0.000 0.447 109 V N 0.342 120.045 119.914 -0.351 0.000 2.398 109 V HA 0.774 4.896 4.120 0.004 0.000 0.286 109 V C -0.323 175.615 176.094 -0.261 0.000 1.026 109 V CA -0.337 61.654 62.300 -0.515 0.000 0.868 109 V CB 1.378 32.914 31.823 -0.478 0.000 0.982 109 V HN 0.776 nan 8.190 nan 0.000 0.443 110 T N 2.683 117.101 114.554 -0.225 0.000 2.856 110 T HA 0.397 4.749 4.350 0.004 0.000 0.283 110 T C 0.846 175.560 174.700 0.024 0.000 1.008 110 T CA 0.239 62.279 62.100 -0.100 0.000 0.997 110 T CB 1.845 70.605 68.868 -0.180 0.000 0.992 110 T HN 0.885 nan 8.240 nan 0.000 0.454 111 T N 2.914 117.491 114.554 0.039 0.000 3.055 111 T HA 0.044 4.397 4.350 0.004 0.000 0.265 111 T C 0.432 175.301 174.700 0.282 0.000 1.111 111 T CA 0.379 62.536 62.100 0.094 0.000 1.118 111 T CB -0.312 68.565 68.868 0.015 0.000 0.909 111 T HN 0.686 nan 8.240 nan 0.000 0.501 112 D N 1.725 122.262 120.400 0.229 0.000 2.412 112 D HA 0.056 4.698 4.640 0.004 0.000 0.257 112 D C -1.706 174.713 176.300 0.198 0.000 1.217 112 D CA -1.897 52.230 54.000 0.211 0.000 0.897 112 D CB 1.340 42.252 40.800 0.186 0.000 1.132 112 D HN 0.065 nan 8.370 nan 0.000 0.493 113 P HA -0.066 nan 4.420 nan 0.000 0.222 113 P C 0.997 178.108 177.300 -0.315 0.000 1.147 113 P CA 0.946 63.824 63.100 -0.369 0.000 0.790 113 P CB 0.096 31.701 31.700 -0.159 0.000 0.780 114 A N -1.123 121.637 122.820 -0.100 0.000 2.032 114 A HA -0.185 4.137 4.320 0.004 0.000 0.221 114 A C 1.620 179.061 177.584 -0.239 0.000 1.165 114 A CA 1.464 53.416 52.037 -0.141 0.000 0.645 114 A CB -1.796 17.147 19.000 -0.095 0.000 0.807 114 A HN 0.188 nan 8.150 nan 0.000 0.453 115 F N -0.821 119.032 119.950 -0.163 0.000 2.732 115 F HA 0.300 4.829 4.527 0.004 0.000 0.303 115 F C 2.247 177.952 175.800 -0.158 0.000 1.110 115 F CA 0.194 58.135 58.000 -0.098 0.000 1.355 115 F CB 0.034 39.042 39.000 0.013 0.000 1.081 115 F HN 0.250 nan 8.300 nan 0.000 0.565 116 A N 0.573 123.221 122.820 -0.285 0.000 1.940 116 A HA -0.236 4.087 4.320 0.004 0.000 0.219 116 A C 1.733 179.256 177.584 -0.102 0.000 1.176 116 A CA 2.233 54.069 52.037 -0.335 0.000 0.631 116 A CB -0.548 18.115 19.000 -0.561 0.000 0.814 116 A HN 0.432 nan 8.150 nan 0.000 0.446 117 D N -1.553 118.778 120.400 -0.114 0.000 2.431 117 D HA 0.141 4.784 4.640 0.004 0.000 0.213 117 D C 0.102 176.365 176.300 -0.061 0.000 1.130 117 D CA 0.238 54.193 54.000 -0.075 0.000 0.834 117 D CB -0.068 40.688 40.800 -0.074 0.000 0.985 117 D HN 0.457 nan 8.370 nan 0.000 0.504 118 K N -0.307 120.059 120.400 -0.057 0.000 3.394 118 K HA 0.516 4.839 4.320 0.004 0.000 0.175 118 K C 0.308 176.973 176.600 0.107 0.000 1.047 118 K CA -0.726 55.554 56.287 -0.012 0.000 0.814 118 K CB 0.762 33.213 32.500 -0.083 0.000 0.803 118 K HN -0.011 nan 8.250 nan 0.000 0.522 119 G N 0.449 109.276 108.800 0.045 0.000 2.503 119 G HA2 0.482 4.444 3.960 0.004 0.000 0.257 119 G HA3 0.482 4.444 3.960 0.004 0.000 0.257 119 G C -0.350 174.772 174.900 0.371 0.000 1.214 119 G CA -0.027 45.145 45.100 0.120 0.000 0.839 119 G HN 0.470 nan 8.290 nan 0.000 0.559 120 T N -2.363 112.499 114.554 0.514 0.000 2.804 120 T HA 0.407 4.759 4.350 0.004 0.000 0.290 120 T C 1.302 176.309 174.700 0.512 0.000 1.099 120 T CA -0.334 62.051 62.100 0.476 0.000 1.011 120 T CB 1.736 70.782 68.868 0.296 0.000 1.291 120 T HN 0.590 nan 8.240 nan 0.000 0.523 121 K N 0.133 120.705 120.400 0.287 0.000 2.218 121 K HA -0.168 4.154 4.320 0.004 0.000 0.205 121 K C 0.867 177.658 176.600 0.319 0.000 1.046 121 K CA 1.939 58.361 56.287 0.225 0.000 0.933 121 K CB -0.318 32.241 32.500 0.099 0.000 0.728 121 K HN 0.477 nan 8.250 nan 0.000 0.454 122 D N 0.497 121.082 120.400 0.308 0.000 2.262 122 D HA 0.032 4.674 4.640 0.004 0.000 0.212 122 D C 0.057 176.549 176.300 0.319 0.000 0.964 122 D CA 0.810 54.982 54.000 0.286 0.000 0.875 122 D CB 0.414 41.347 40.800 0.222 0.000 0.996 122 D HN 0.203 nan 8.370 nan 0.000 0.497 123 K N 0.151 120.737 120.400 0.310 0.000 2.588 123 K HA 0.312 4.635 4.320 0.004 0.000 0.250 123 K C -1.729 175.017 176.600 0.244 0.000 0.972 123 K CA -0.528 55.838 56.287 0.132 0.000 0.821 123 K CB 1.192 33.643 32.500 -0.082 0.000 1.249 123 K HN -0.107 nan 8.250 nan 0.000 0.442 124 F N 0.950 120.951 119.950 0.085 0.000 2.664 124 F HA 0.510 5.039 4.527 0.004 0.000 0.317 124 F C -1.512 174.336 175.800 0.080 0.000 1.108 124 F CA -1.359 56.681 58.000 0.067 0.000 0.957 124 F CB 0.525 39.566 39.000 0.067 0.000 1.365 124 F HN 0.360 nan 8.300 nan 0.000 0.475 125 Y N 2.316 122.713 120.300 0.162 0.000 2.299 125 Y HA 0.710 5.262 4.550 0.004 0.000 0.326 125 Y C -0.900 175.103 175.900 0.172 0.000 1.164 125 Y CA -1.447 56.715 58.100 0.103 0.000 1.234 125 Y CB 0.864 39.381 38.460 0.096 0.000 1.219 125 Y HN 0.594 nan 8.280 nan 0.000 0.497 126 I N 5.509 125.761 120.570 -0.531 0.000 2.466 126 I HA 0.169 4.341 4.170 0.004 0.000 0.289 126 I C -0.260 175.332 176.117 -0.875 0.000 1.026 126 I CA -0.718 60.293 61.300 -0.480 0.000 1.078 126 I CB 1.990 39.916 38.000 -0.122 0.000 1.249 126 I HN 0.685 nan 8.210 nan 0.000 0.429 127 D N 4.251 124.276 120.400 -0.625 0.000 2.363 127 D HA -0.174 4.469 4.640 0.004 0.000 0.226 127 D C 0.189 176.494 176.300 0.008 0.000 1.020 127 D CA 0.355 54.141 54.000 -0.355 0.000 0.892 127 D CB -0.038 40.761 40.800 -0.001 0.000 0.900 127 D HN 0.320 nan 8.370 nan 0.000 0.531 128 Y N 1.938 122.166 120.300 -0.119 0.000 2.535 128 Y HA 0.261 4.813 4.550 0.004 0.000 0.349 128 Y C 1.054 176.947 175.900 -0.011 0.000 0.992 128 Y CA -0.881 57.204 58.100 -0.025 0.000 1.248 128 Y CB 0.544 39.001 38.460 -0.004 0.000 1.124 128 Y HN -0.156 nan 8.280 nan 0.000 0.520 129 Q N 2.756 122.487 119.800 -0.115 0.000 2.224 129 Q HA -0.143 4.200 4.340 0.004 0.000 0.203 129 Q C 0.644 176.455 176.000 -0.316 0.000 0.970 129 Q CA 1.194 56.908 55.803 -0.148 0.000 0.865 129 Q CB 0.191 28.916 28.738 -0.022 0.000 0.922 129 Q HN 0.649 nan 8.270 nan 0.000 0.445 130 N N 0.334 118.638 118.700 -0.659 0.000 2.370 130 N HA -0.019 4.724 4.740 0.004 0.000 0.198 130 N C 1.099 176.209 175.510 -0.667 0.000 1.156 130 N CA 0.059 52.745 53.050 -0.608 0.000 0.839 130 N CB 0.173 38.375 38.487 -0.475 0.000 0.989 130 N HN 0.153 nan 8.380 nan 0.000 0.468 131 L N 0.289 121.113 121.223 -0.664 0.000 2.013 131 L HA -0.168 4.174 4.340 0.004 0.000 0.212 131 L C 1.803 178.633 176.870 -0.067 0.000 1.073 131 L CA 1.787 56.476 54.840 -0.251 0.000 0.753 131 L CB -0.674 41.336 42.059 -0.082 0.000 0.890 131 L HN 0.036 nan 8.230 nan 0.000 0.432 132 S N -0.207 115.463 115.700 -0.051 0.000 2.387 132 S HA -0.141 4.332 4.470 0.004 0.000 0.226 132 S C 1.666 176.322 174.600 0.094 0.000 1.026 132 S CA 1.358 59.607 58.200 0.081 0.000 0.972 132 S CB -0.321 62.937 63.200 0.097 0.000 0.814 132 S HN 0.662 nan 8.310 nan 0.000 0.477 133 K N 0.791 121.181 120.400 -0.017 0.000 2.486 133 K HA 0.181 4.503 4.320 0.004 0.000 0.194 133 K C 1.291 177.900 176.600 0.016 0.000 1.033 133 K CA 0.520 56.793 56.287 -0.023 0.000 1.004 133 K CB -0.016 32.451 32.500 -0.055 0.000 0.798 133 K HN 0.177 nan 8.250 nan 0.000 0.495 134 V N 1.147 121.084 119.914 0.038 0.000 3.085 134 V HA 0.048 4.170 4.120 0.004 0.000 0.245 134 V C 0.665 176.811 176.094 0.087 0.000 1.114 134 V CA 0.129 62.480 62.300 0.083 0.000 1.108 134 V CB 1.050 32.970 31.823 0.161 0.000 0.798 134 V HN 0.063 nan 8.190 nan 0.000 0.471 135 V N 2.235 122.200 119.914 0.085 0.000 2.509 135 V HA 0.457 4.580 4.120 0.004 0.000 0.284 135 V C 0.121 176.249 176.094 0.057 0.000 1.047 135 V CA -0.578 61.752 62.300 0.051 0.000 0.952 135 V CB 1.399 33.234 31.823 0.019 0.000 0.988 135 V HN 0.316 nan 8.190 nan 0.000 0.469 136 R N 3.548 124.050 120.500 0.004 0.000 2.873 136 R HA 0.508 4.850 4.340 0.004 0.000 0.264 136 R C -2.799 173.446 176.300 -0.093 0.000 1.026 136 R CA -2.425 53.677 56.100 0.005 0.000 1.002 136 R CB 1.255 31.563 30.300 0.013 0.000 1.174 136 R HN 0.354 nan 8.270 nan 0.000 0.488 137 P HA 0.060 nan 4.420 nan 0.000 0.265 137 P C 0.672 177.889 177.300 -0.138 0.000 1.193 137 P CA 0.935 63.951 63.100 -0.141 0.000 0.765 137 P CB 0.478 32.120 31.700 -0.096 0.000 0.823 138 G N 2.129 110.809 108.800 -0.200 0.000 2.313 138 G HA2 -0.211 3.751 3.960 0.004 0.000 0.215 138 G HA3 -0.211 3.751 3.960 0.004 0.000 0.215 138 G C 0.477 175.133 174.900 -0.408 0.000 1.023 138 G CA -0.445 44.505 45.100 -0.250 0.000 0.626 138 G HN 0.517 nan 8.290 nan 0.000 0.503 139 N N 0.376 118.898 118.700 -0.297 0.000 2.340 139 N HA 0.484 5.227 4.740 0.004 0.000 0.236 139 N C -0.490 174.783 175.510 -0.396 0.000 1.296 139 N CA 0.387 53.277 53.050 -0.267 0.000 0.896 139 N CB 0.099 38.515 38.487 -0.119 0.000 1.127 139 N HN 0.342 nan 8.380 nan 0.000 0.442 140 Y N -0.061 120.210 120.300 -0.049 0.000 2.446 140 Y HA 0.532 5.085 4.550 0.004 0.000 0.338 140 Y C 0.240 176.117 175.900 -0.038 0.000 1.055 140 Y CA -0.630 57.465 58.100 -0.008 0.000 1.101 140 Y CB 1.226 39.715 38.460 0.049 0.000 1.221 140 Y HN 0.226 nan 8.280 nan 0.000 0.460 141 I N 3.485 124.200 120.570 0.242 0.000 2.406 141 I HA 0.256 4.428 4.170 0.004 0.000 0.290 141 I C -1.246 175.116 176.117 0.409 0.000 0.999 141 I CA -0.927 60.497 61.300 0.206 0.000 1.124 141 I CB 0.931 39.027 38.000 0.160 0.000 1.289 141 I HN 0.405 nan 8.210 nan 0.000 0.441 142 Y N 6.433 126.796 120.300 0.104 0.000 2.342 142 Y HA 0.614 5.166 4.550 0.004 0.000 0.334 142 Y C 0.098 176.041 175.900 0.072 0.000 1.067 142 Y CA -1.429 56.712 58.100 0.068 0.000 1.128 142 Y CB 1.358 39.839 38.460 0.034 0.000 1.200 142 Y HN 0.318 nan 8.280 nan 0.000 0.464 143 I N 2.291 122.981 120.570 0.200 0.000 2.582 143 I HA 0.204 4.376 4.170 0.004 0.000 0.292 143 I C -0.867 175.302 176.117 0.087 0.000 1.066 143 I CA -0.962 60.429 61.300 0.152 0.000 1.053 143 I CB 2.008 40.114 38.000 0.176 0.000 1.241 143 I HN 0.568 nan 8.210 nan 0.000 0.421 144 D N 5.339 125.788 120.400 0.082 0.000 3.241 144 D HA -0.185 4.457 4.640 0.004 0.000 0.248 144 D C -0.186 176.115 176.300 0.003 0.000 1.093 144 D CA 0.767 54.805 54.000 0.065 0.000 0.940 144 D CB -0.565 40.323 40.800 0.147 0.000 0.980 144 D HN 0.766 nan 8.370 nan 0.000 0.421 145 D N 0.480 120.888 120.400 0.014 0.000 2.811 145 D HA -0.184 4.459 4.640 0.004 0.000 0.231 145 D C 1.249 177.523 176.300 -0.044 0.000 1.157 145 D CA 2.100 56.097 54.000 -0.005 0.000 0.716 145 D CB -1.471 39.320 40.800 -0.014 0.000 1.077 145 D HN 1.282 nan 8.370 nan 0.000 0.428 146 G N -0.614 108.165 108.800 -0.035 0.000 2.168 146 G HA2 -0.394 3.568 3.960 0.004 0.000 0.257 146 G HA3 -0.394 3.568 3.960 0.004 0.000 0.257 146 G C 1.221 175.918 174.900 -0.339 0.000 0.997 146 G CA 0.622 45.609 45.100 -0.188 0.000 0.708 146 G HN 0.554 nan 8.290 nan 0.000 0.520 147 I N -0.880 119.513 120.570 -0.293 0.000 2.233 147 I HA 0.071 4.243 4.170 0.004 0.000 0.243 147 I C 1.516 177.377 176.117 -0.428 0.000 1.093 147 I CA 0.592 61.624 61.300 -0.446 0.000 1.380 147 I CB -0.150 37.423 38.000 -0.713 0.000 1.067 147 I HN 0.268 nan 8.210 nan 0.000 0.413 148 L N 2.233 123.291 121.223 -0.276 0.000 2.281 148 L HA 0.426 4.768 4.340 0.004 0.000 0.285 148 L C -0.532 176.315 176.870 -0.038 0.000 1.074 148 L CA 0.147 54.953 54.840 -0.057 0.000 0.817 148 L CB 0.400 42.546 42.059 0.145 0.000 1.168 148 L HN -0.014 nan 8.230 nan 0.000 0.434 149 I N 6.448 127.000 120.570 -0.031 0.000 2.362 149 I HA 0.362 4.534 4.170 0.004 0.000 0.289 149 I C -0.675 175.548 176.117 0.177 0.000 0.994 149 I CA -0.446 60.884 61.300 0.050 0.000 1.158 149 I CB 1.337 39.277 38.000 -0.100 0.000 1.315 149 I HN 0.471 nan 8.210 nan 0.000 0.451 150 L N 5.971 127.355 121.223 0.269 0.000 2.334 150 L HA 0.536 4.878 4.340 0.004 0.000 0.276 150 L C -0.355 176.660 176.870 0.243 0.000 1.014 150 L CA -0.638 54.331 54.840 0.214 0.000 0.815 150 L CB 1.870 44.031 42.059 0.170 0.000 1.268 150 L HN 0.585 nan 8.230 nan 0.000 0.428 151 Q N 1.394 121.261 119.800 0.112 0.000 2.282 151 Q HA 0.452 4.794 4.340 0.004 0.000 0.260 151 Q C -1.289 174.625 176.000 -0.144 0.000 0.964 151 Q CA -0.694 55.050 55.803 -0.099 0.000 0.880 151 Q CB 2.338 30.996 28.738 -0.134 0.000 1.286 151 Q HN 0.447 nan 8.270 nan 0.000 0.445 152 V N 4.968 124.756 119.914 -0.211 0.000 2.455 152 V HA 0.012 4.134 4.120 0.004 0.000 0.273 152 V C 0.600 176.572 176.094 -0.204 0.000 1.045 152 V CA -0.085 62.093 62.300 -0.203 0.000 0.976 152 V CB 1.277 32.971 31.823 -0.213 0.000 0.993 152 V HN 0.888 nan 8.190 nan 0.000 0.475 153 Q N 2.878 122.566 119.800 -0.186 0.000 2.200 153 Q HA 0.164 4.507 4.340 0.004 0.000 0.197 153 Q C 0.791 176.703 176.000 -0.146 0.000 0.953 153 Q CA 0.956 56.669 55.803 -0.149 0.000 0.851 153 Q CB 0.491 29.153 28.738 -0.127 0.000 0.938 153 Q HN 0.912 nan 8.270 nan 0.000 0.488 154 S N -1.139 114.455 115.700 -0.177 0.000 2.611 154 S HA 0.409 4.881 4.470 0.004 0.000 0.268 154 S C -1.330 173.138 174.600 -0.220 0.000 1.156 154 S CA -0.964 57.142 58.200 -0.157 0.000 0.817 154 S CB 0.709 63.884 63.200 -0.043 0.000 1.122 154 S HN 0.227 nan 8.310 nan 0.000 0.466 155 H N 0.834 119.893 119.070 -0.018 0.000 2.782 155 H HA 0.449 5.008 4.556 0.004 0.000 0.285 155 H C 0.854 176.189 175.328 0.012 0.000 1.093 155 H CA -0.321 55.721 56.048 -0.009 0.000 1.410 155 H CB 1.301 31.053 29.762 -0.016 0.000 1.439 155 H HN 0.781 nan 8.280 nan 0.000 0.469 156 E N 2.176 122.451 120.200 0.126 0.000 2.072 156 E HA -0.100 4.253 4.350 0.004 0.000 0.191 156 E C 0.064 176.705 176.600 0.068 0.000 0.985 156 E CA 1.573 58.038 56.400 0.108 0.000 0.801 156 E CB 0.350 30.137 29.700 0.145 0.000 0.750 156 E HN 0.900 nan 8.360 nan 0.000 0.452 157 D N -2.900 117.540 120.400 0.067 0.000 2.895 157 D HA 0.064 4.707 4.640 0.004 0.000 0.320 157 D C 0.662 176.986 176.300 0.040 0.000 1.249 157 D CA -0.394 53.629 54.000 0.038 0.000 0.997 157 D CB -0.318 40.488 40.800 0.010 0.000 1.430 157 D HN -0.056 nan 8.370 nan 0.000 0.558 158 E N -1.000 119.202 120.200 0.003 0.000 2.153 158 E HA -0.221 4.131 4.350 0.004 0.000 0.194 158 E C 1.107 177.708 176.600 0.002 0.000 0.988 158 E CA 1.356 57.744 56.400 -0.020 0.000 0.811 158 E CB 0.064 29.747 29.700 -0.028 0.000 0.746 158 E HN 0.453 nan 8.360 nan 0.000 0.466 159 Q N -0.500 119.308 119.800 0.014 0.000 2.217 159 Q HA 0.140 4.483 4.340 0.004 0.000 0.217 159 Q C -0.519 175.485 176.000 0.008 0.000 0.844 159 Q CA 0.199 56.010 55.803 0.013 0.000 0.957 159 Q CB 1.707 30.457 28.738 0.020 0.000 1.127 159 Q HN 0.022 nan 8.270 nan 0.000 0.503 160 T N 0.942 115.510 114.554 0.023 0.000 2.886 160 T HA 0.554 4.906 4.350 0.004 0.000 0.292 160 T C -0.775 173.948 174.700 0.038 0.000 1.012 160 T CA -0.509 61.595 62.100 0.006 0.000 0.982 160 T CB 1.557 70.415 68.868 -0.017 0.000 1.018 160 T HN 0.004 nan 8.240 nan 0.000 0.451 161 L N 2.082 123.293 121.223 -0.020 0.000 2.329 161 L HA 0.542 4.884 4.340 0.004 0.000 0.279 161 L C 0.391 177.186 176.870 -0.124 0.000 1.014 161 L CA -0.893 53.890 54.840 -0.096 0.000 0.814 161 L CB 1.799 43.760 42.059 -0.164 0.000 1.257 161 L HN 0.615 nan 8.230 nan 0.000 0.424 162 E N 2.271 122.366 120.200 -0.174 0.000 2.194 162 E HA 0.331 4.683 4.350 0.004 0.000 0.284 162 E C -1.482 174.912 176.600 -0.344 0.000 1.035 162 E CA -0.477 55.681 56.400 -0.405 0.000 0.836 162 E CB 0.998 30.546 29.700 -0.254 0.000 1.070 162 E HN 0.606 nan 8.360 nan 0.000 0.401 163 C N 3.358 122.425 119.300 -0.388 0.000 2.507 163 C HA 0.449 4.912 4.460 0.004 0.000 0.319 163 C C -0.046 174.842 174.990 -0.170 0.000 1.208 163 C CA -0.732 58.154 59.018 -0.220 0.000 1.619 163 C CB 1.592 29.245 27.740 -0.144 0.000 2.230 163 C HN 0.680 nan 8.230 nan 0.000 0.492 164 T N 2.084 116.582 114.554 -0.094 0.000 2.806 164 T HA 0.334 4.686 4.350 0.004 0.000 0.290 164 T C 0.010 174.720 174.700 0.016 0.000 0.966 164 T CA -0.258 61.817 62.100 -0.042 0.000 1.060 164 T CB 0.827 69.680 68.868 -0.025 0.000 0.927 164 T HN 0.457 nan 8.240 nan 0.000 0.485 165 V N 4.772 124.704 119.914 0.030 0.000 2.397 165 V HA 0.108 4.230 4.120 0.004 0.000 0.262 165 V C 1.816 177.944 176.094 0.056 0.000 1.047 165 V CA 0.009 62.346 62.300 0.061 0.000 1.003 165 V CB 0.120 31.981 31.823 0.063 0.000 1.037 165 V HN 1.173 nan 8.190 nan 0.000 0.480 166 T N 0.716 115.314 114.554 0.074 0.000 3.081 166 T HA 0.062 4.414 4.350 0.004 0.000 0.255 166 T C 0.591 175.311 174.700 0.033 0.000 1.113 166 T CA 0.235 62.375 62.100 0.066 0.000 1.082 166 T CB -0.183 68.752 68.868 0.111 0.000 0.939 166 T HN 0.722 nan 8.240 nan 0.000 0.506 167 N N -0.221 118.495 118.700 0.028 0.000 2.710 167 N HA 0.163 4.905 4.740 0.004 0.000 0.257 167 N C -1.925 173.603 175.510 0.031 0.000 1.327 167 N CA -0.654 52.403 53.050 0.012 0.000 0.861 167 N CB 1.515 39.989 38.487 -0.023 0.000 1.532 167 N HN -0.027 nan 8.380 nan 0.000 0.499 168 S N 0.702 116.419 115.700 0.029 0.000 2.448 168 S HA 0.268 4.740 4.470 0.004 0.000 0.279 168 S C -0.816 173.840 174.600 0.093 0.000 1.195 168 S CA -0.093 58.132 58.200 0.040 0.000 1.051 168 S CB -0.608 62.604 63.200 0.020 0.000 0.948 168 S HN 0.676 nan 8.310 nan 0.000 0.493 169 H N 1.227 120.269 119.070 -0.047 0.000 3.029 169 H HA 0.365 4.923 4.556 0.004 0.000 0.358 169 H C -1.108 174.168 175.328 -0.088 0.000 1.129 169 H CA -0.298 55.712 56.048 -0.063 0.000 1.230 169 H CB 1.107 30.831 29.762 -0.065 0.000 1.827 169 H HN 0.423 nan 8.280 nan 0.000 0.530 170 T N 6.608 120.777 114.554 -0.642 0.000 2.733 170 T HA 0.409 4.761 4.350 0.004 0.000 0.294 170 T C 0.364 174.632 174.700 -0.719 0.000 0.956 170 T CA -0.572 61.206 62.100 -0.536 0.000 0.987 170 T CB -0.436 68.241 68.868 -0.319 0.000 0.920 170 T HN 0.488 nan 8.240 nan 0.000 0.470 171 I N 0.954 121.191 120.570 -0.554 0.000 2.577 171 I HA 0.786 4.958 4.170 0.004 0.000 0.305 171 I C 0.419 176.283 176.117 -0.422 0.000 0.986 171 I CA -0.846 60.192 61.300 -0.438 0.000 1.189 171 I CB 1.685 39.463 38.000 -0.370 0.000 1.355 171 I HN 0.515 nan 8.210 nan 0.000 0.476 172 S N 1.915 117.478 115.700 -0.228 0.000 2.786 172 S HA 0.463 4.935 4.470 0.004 0.000 0.307 172 S C -0.622 174.024 174.600 0.076 0.000 1.121 172 S CA -0.928 57.203 58.200 -0.116 0.000 0.975 172 S CB 0.989 64.159 63.200 -0.050 0.000 1.220 172 S HN 0.643 nan 8.310 nan 0.000 0.550 173 D N 0.273 120.790 120.400 0.194 0.000 2.423 173 D HA 0.369 5.011 4.640 0.004 0.000 0.238 173 D C 0.309 176.713 176.300 0.174 0.000 1.142 173 D CA 0.417 54.584 54.000 0.279 0.000 0.884 173 D CB -0.015 40.897 40.800 0.186 0.000 1.199 173 D HN 0.601 nan 8.370 nan 0.000 0.438 174 R N -0.400 120.202 120.500 0.169 0.000 3.770 174 R HA -0.218 4.125 4.340 0.004 0.000 0.305 174 R C -0.498 175.865 176.300 0.106 0.000 1.184 174 R CA 0.479 56.652 56.100 0.122 0.000 0.823 174 R CB -1.404 28.952 30.300 0.092 0.000 1.285 174 R HN 0.258 nan 8.270 nan 0.000 0.499 175 R N -0.138 120.435 120.500 0.123 0.000 2.539 175 R HA 0.429 4.771 4.340 0.004 0.000 0.275 175 R C 0.870 177.223 176.300 0.088 0.000 1.077 175 R CA 0.699 56.855 56.100 0.094 0.000 1.097 175 R CB 0.724 31.078 30.300 0.089 0.000 1.018 175 R HN 0.287 nan 8.270 nan 0.000 0.483 176 G N 1.250 110.088 108.800 0.063 0.000 2.403 176 G HA2 0.395 4.357 3.960 0.004 0.000 0.259 176 G HA3 0.395 4.357 3.960 0.004 0.000 0.259 176 G C -0.799 174.136 174.900 0.058 0.000 1.244 176 G CA -0.311 44.814 45.100 0.041 0.000 0.849 176 G HN 0.498 nan 8.290 nan 0.000 0.532 177 V N 1.061 121.004 119.914 0.048 0.000 2.715 177 V HA 0.696 4.819 4.120 0.004 0.000 0.310 177 V C -0.588 175.529 176.094 0.038 0.000 1.054 177 V CA -1.352 60.996 62.300 0.080 0.000 0.928 177 V CB 2.024 33.920 31.823 0.122 0.000 1.007 177 V HN 0.715 nan 8.190 nan 0.000 0.437 178 N N 3.789 122.538 118.700 0.082 0.000 2.240 178 N HA 0.590 5.332 4.740 0.004 0.000 0.302 178 N C -1.796 173.712 175.510 -0.004 0.000 1.106 178 N CA -0.512 52.558 53.050 0.033 0.000 0.778 178 N CB 2.174 40.703 38.487 0.070 0.000 1.431 178 N HN 0.510 nan 8.380 nan 0.000 0.479 179 L N 3.146 124.358 121.223 -0.018 0.000 2.445 179 L HA 0.374 4.716 4.340 0.004 0.000 0.252 179 L C -1.689 175.146 176.870 -0.057 0.000 1.105 179 L CA -1.871 52.955 54.840 -0.025 0.000 0.943 179 L CB 0.949 43.048 42.059 0.066 0.000 1.277 179 L HN 0.331 nan 8.230 nan 0.000 0.465 180 P HA -0.125 nan 4.420 nan 0.000 0.215 180 P C 1.432 178.593 177.300 -0.231 0.000 1.157 180 P CA 1.339 64.293 63.100 -0.243 0.000 0.874 180 P CB 0.463 31.885 31.700 -0.464 0.000 0.790 181 G N -2.254 106.434 108.800 -0.187 0.000 2.712 181 G HA2 -0.044 3.918 3.960 0.004 0.000 0.212 181 G HA3 -0.044 3.918 3.960 0.004 0.000 0.212 181 G C 0.168 174.940 174.900 -0.213 0.000 1.142 181 G CA 0.100 45.059 45.100 -0.235 0.000 0.789 181 G HN 0.289 nan 8.290 nan 0.000 0.535 182 C N 1.252 120.544 119.300 -0.014 0.000 2.358 182 C HA 0.411 4.874 4.460 0.004 0.000 0.342 182 C C -0.477 174.703 174.990 0.316 0.000 1.234 182 C CA -1.358 57.739 59.018 0.132 0.000 1.969 182 C CB 1.479 29.292 27.740 0.120 0.000 2.346 182 C HN 0.295 nan 8.230 nan 0.000 0.525 183 D N 2.362 122.897 120.400 0.225 0.000 2.470 183 D HA 0.170 4.813 4.640 0.004 0.000 0.226 183 D C 0.129 176.494 176.300 0.109 0.000 1.196 183 D CA 0.212 54.296 54.000 0.140 0.000 0.979 183 D CB 0.462 41.318 40.800 0.092 0.000 1.059 183 D HN 0.256 nan 8.370 nan 0.000 0.515 184 V N 3.010 122.974 119.914 0.082 0.000 2.540 184 V HA -0.062 4.060 4.120 0.004 0.000 0.297 184 V C 1.176 177.273 176.094 0.006 0.000 1.024 184 V CA 0.199 62.526 62.300 0.046 0.000 1.105 184 V CB 0.707 32.550 31.823 0.033 0.000 0.938 184 V HN 0.455 nan 8.190 nan 0.000 0.482 185 D N 3.461 123.933 120.400 0.121 0.000 2.462 185 D HA 0.125 4.767 4.640 0.004 0.000 0.221 185 D C 0.355 176.725 176.300 0.116 0.000 1.173 185 D CA -0.390 53.671 54.000 0.102 0.000 0.831 185 D CB -0.070 40.811 40.800 0.135 0.000 1.001 185 D HN 0.407 nan 8.370 nan 0.000 0.499 186 L N 1.312 122.575 121.223 0.066 0.000 2.529 186 L HA 0.107 4.449 4.340 0.004 0.000 0.287 186 L C -1.423 175.481 176.870 0.057 0.000 1.241 186 L CA -0.962 53.927 54.840 0.082 0.000 0.857 186 L CB -0.015 42.067 42.059 0.038 0.000 1.113 186 L HN 0.010 nan 8.230 nan 0.000 0.504 187 P HA -0.028 nan 4.420 nan 0.000 0.270 187 P C -0.026 177.294 177.300 0.034 0.000 1.227 187 P CA -0.129 63.000 63.100 0.048 0.000 0.788 187 P CB 0.676 32.412 31.700 0.060 0.000 0.926 188 A N 2.378 125.205 122.820 0.012 0.000 1.858 188 A HA -0.033 4.290 4.320 0.004 0.000 0.216 188 A C 1.141 178.746 177.584 0.036 0.000 1.190 188 A CA 2.117 54.156 52.037 0.003 0.000 0.617 188 A CB -1.134 17.860 19.000 -0.010 0.000 0.827 188 A HN 0.557 nan 8.150 nan 0.000 0.443 189 V N -1.494 118.444 119.914 0.039 0.000 2.555 189 V HA 0.654 4.776 4.120 0.004 0.000 0.302 189 V C 0.074 176.203 176.094 0.059 0.000 1.038 189 V CA -0.480 61.849 62.300 0.049 0.000 0.887 189 V CB 1.062 32.907 31.823 0.036 0.000 0.991 189 V HN 0.642 nan 8.190 nan 0.000 0.434 190 S N 4.099 119.841 115.700 0.070 0.000 2.617 190 S HA 0.587 5.059 4.470 0.004 0.000 0.259 190 S C 1.487 176.127 174.600 0.067 0.000 1.301 190 S CA 0.119 58.362 58.200 0.073 0.000 0.984 190 S CB 1.241 64.488 63.200 0.079 0.000 0.954 190 S HN 1.904 nan 8.310 nan 0.000 0.572 191 A N 0.965 123.825 122.820 0.066 0.000 1.933 191 A HA -0.081 4.241 4.320 0.004 0.000 0.218 191 A C 2.189 179.815 177.584 0.071 0.000 1.175 191 A CA 1.723 53.798 52.037 0.063 0.000 0.628 191 A CB -0.928 18.106 19.000 0.057 0.000 0.814 191 A HN 0.932 nan 8.150 nan 0.000 0.444 192 K N -0.457 119.990 120.400 0.079 0.000 2.097 192 K HA -0.194 4.129 4.320 0.004 0.000 0.205 192 K C 1.188 177.861 176.600 0.122 0.000 1.050 192 K CA 1.582 57.929 56.287 0.099 0.000 0.938 192 K CB -0.235 32.327 32.500 0.103 0.000 0.718 192 K HN 0.365 nan 8.250 nan 0.000 0.442 193 D N 0.749 121.208 120.400 0.098 0.000 2.104 193 D HA -0.160 4.482 4.640 0.004 0.000 0.194 193 D C 2.046 178.388 176.300 0.070 0.000 0.994 193 D CA 1.157 55.204 54.000 0.077 0.000 0.830 193 D CB -0.132 40.702 40.800 0.057 0.000 0.959 193 D HN 0.256 nan 8.370 nan 0.000 0.452 194 R N 0.365 120.907 120.500 0.070 0.000 2.083 194 R HA -0.093 4.249 4.340 0.004 0.000 0.237 194 R C 2.450 178.807 176.300 0.095 0.000 1.137 194 R CA 0.851 56.991 56.100 0.066 0.000 0.951 194 R CB -0.565 29.770 30.300 0.059 0.000 0.851 194 R HN 0.105 nan 8.270 nan 0.000 0.434 195 V N 1.649 121.637 119.914 0.125 0.000 2.295 195 V HA -0.249 3.874 4.120 0.004 0.000 0.246 195 V C 1.627 177.895 176.094 0.291 0.000 1.049 195 V CA 1.998 64.410 62.300 0.188 0.000 1.024 195 V CB -0.450 31.465 31.823 0.153 0.000 0.648 195 V HN 0.267 nan 8.190 nan 0.000 0.447 196 D N -0.005 120.554 120.400 0.265 0.000 2.117 196 D HA -0.093 4.550 4.640 0.004 0.000 0.198 196 D C 2.177 178.496 176.300 0.033 0.000 0.982 196 D CA 1.116 55.253 54.000 0.228 0.000 0.828 196 D CB -0.263 40.640 40.800 0.172 0.000 0.967 196 D HN 0.323 nan 8.370 nan 0.000 0.464 197 L N 0.364 121.585 121.223 -0.003 0.000 2.046 197 L HA -0.213 4.129 4.340 0.004 0.000 0.208 197 L C 2.525 179.386 176.870 -0.016 0.000 1.077 197 L CA 0.958 55.767 54.840 -0.053 0.000 0.747 197 L CB -0.360 41.677 42.059 -0.037 0.000 0.896 197 L HN 0.016 nan 8.230 nan 0.000 0.432 198 Q N 0.199 120.031 119.800 0.054 0.000 2.096 198 Q HA -0.263 4.079 4.340 0.004 0.000 0.204 198 Q C 2.026 178.076 176.000 0.084 0.000 0.982 198 Q CA 1.900 57.743 55.803 0.067 0.000 0.850 198 Q CB -0.539 28.260 28.738 0.102 0.000 0.901 198 Q HN 0.415 nan 8.270 nan 0.000 0.422 199 F N -0.134 119.804 119.950 -0.020 0.000 2.126 199 F HA -0.036 4.493 4.527 0.004 0.000 0.299 199 F C 1.836 177.568 175.800 -0.112 0.000 1.096 199 F CA 2.007 59.962 58.000 -0.074 0.000 1.255 199 F CB -0.736 38.115 39.000 -0.249 0.000 0.997 199 F HN 0.161 nan 8.300 nan 0.000 0.479 200 G N -0.278 108.360 108.800 -0.269 0.000 2.408 200 G HA2 -0.166 3.796 3.960 0.004 0.000 0.217 200 G HA3 -0.166 3.796 3.960 0.004 0.000 0.217 200 G C 1.721 176.450 174.900 -0.285 0.000 1.150 200 G CA 1.035 45.914 45.100 -0.367 0.000 0.776 200 G HN 0.344 nan 8.290 nan 0.000 0.542 201 V N 0.668 120.471 119.914 -0.185 0.000 2.427 201 V HA -0.149 3.973 4.120 0.004 0.000 0.248 201 V C 2.615 178.624 176.094 -0.142 0.000 1.051 201 V CA 2.096 64.316 62.300 -0.133 0.000 1.048 201 V CB -0.449 31.328 31.823 -0.076 0.000 0.666 201 V HN 0.444 nan 8.190 nan 0.000 0.456 202 E N -0.359 119.744 120.200 -0.162 0.000 2.106 202 E HA -0.183 4.169 4.350 0.004 0.000 0.192 202 E C 2.026 178.500 176.600 -0.210 0.000 0.984 202 E CA 0.853 57.166 56.400 -0.144 0.000 0.806 202 E CB -0.049 29.598 29.700 -0.089 0.000 0.750 202 E HN 0.480 nan 8.360 nan 0.000 0.458 203 Q N -0.576 119.006 119.800 -0.362 0.000 2.320 203 Q HA 0.100 4.442 4.340 0.004 0.000 0.201 203 Q C 0.565 176.423 176.000 -0.237 0.000 0.910 203 Q CA 0.541 56.133 55.803 -0.352 0.000 0.946 203 Q CB 0.997 29.377 28.738 -0.597 0.000 1.062 203 Q HN 0.361 nan 8.270 nan 0.000 0.503 204 G N 1.541 110.223 108.800 -0.198 0.000 2.314 204 G HA2 -0.265 3.697 3.960 0.004 0.000 0.292 204 G HA3 -0.265 3.697 3.960 0.004 0.000 0.292 204 G C 0.388 175.198 174.900 -0.149 0.000 1.059 204 G CA 0.407 45.419 45.100 -0.146 0.000 0.982 204 G HN 0.348 nan 8.290 nan 0.000 0.505 205 V N -2.958 116.848 119.914 -0.181 0.000 2.963 205 V HA 0.449 4.572 4.120 0.004 0.000 0.306 205 V C 1.122 177.131 176.094 -0.142 0.000 1.077 205 V CA 0.511 62.708 62.300 -0.173 0.000 1.124 205 V CB 1.241 32.933 31.823 -0.219 0.000 0.987 205 V HN 0.187 nan 8.190 nan 0.000 0.487 206 D N 2.744 123.064 120.400 -0.133 0.000 2.271 206 D HA 0.165 4.807 4.640 0.004 0.000 0.206 206 D C 0.643 176.887 176.300 -0.095 0.000 0.967 206 D CA 1.483 55.423 54.000 -0.099 0.000 0.867 206 D CB 0.437 41.189 40.800 -0.080 0.000 0.960 206 D HN 0.830 nan 8.370 nan 0.000 0.509 207 M N -0.812 118.702 119.600 -0.144 0.000 2.603 207 M HA 0.408 4.890 4.480 0.004 0.000 0.275 207 M C -1.965 174.201 176.300 -0.224 0.000 1.226 207 M CA -0.881 54.342 55.300 -0.128 0.000 0.870 207 M CB 2.642 35.209 32.600 -0.054 0.000 1.716 207 M HN -0.413 nan 8.290 nan 0.000 0.482 208 I N 2.664 123.157 120.570 -0.128 0.000 2.378 208 I HA 0.415 4.587 4.170 0.004 0.000 0.291 208 I C -1.220 174.945 176.117 0.080 0.000 0.992 208 I CA -0.495 60.726 61.300 -0.131 0.000 1.154 208 I CB 1.283 39.235 38.000 -0.080 0.000 1.315 208 I HN 0.599 nan 8.210 nan 0.000 0.448 209 F N 4.770 124.688 119.950 -0.052 0.000 2.377 209 F HA 0.435 4.965 4.527 0.004 0.000 0.360 209 F C 0.956 176.743 175.800 -0.023 0.000 1.147 209 F CA -1.416 56.568 58.000 -0.028 0.000 1.170 209 F CB 0.150 39.142 39.000 -0.015 0.000 1.339 209 F HN 0.456 nan 8.300 nan 0.000 0.552 210 A N 2.670 125.587 122.820 0.163 0.000 2.302 210 A HA 0.484 4.807 4.320 0.004 0.000 0.295 210 A C 0.566 178.207 177.584 0.095 0.000 1.235 210 A CA -0.312 51.778 52.037 0.088 0.000 0.876 210 A CB 0.061 19.092 19.000 0.052 0.000 1.133 210 A HN 0.560 nan 8.150 nan 0.000 0.533 211 S N 1.411 117.175 115.700 0.107 0.000 2.576 211 S HA 0.371 4.843 4.470 0.004 0.000 0.276 211 S C 0.235 174.957 174.600 0.203 0.000 1.339 211 S CA 0.084 58.369 58.200 0.141 0.000 1.039 211 S CB -0.128 63.152 63.200 0.134 0.000 0.902 211 S HN 1.327 nan 8.310 nan 0.000 0.516 212 F N 1.490 121.439 119.950 -0.002 0.000 3.067 212 F HA -0.169 4.361 4.527 0.004 0.000 0.279 212 F C -0.556 175.226 175.800 -0.030 0.000 0.945 212 F CA -0.229 57.759 58.000 -0.020 0.000 0.948 212 F CB -1.344 37.643 39.000 -0.021 0.000 0.898 212 F HN 0.383 nan 8.300 nan 0.000 0.746 213 I N 1.959 122.493 120.570 -0.060 0.000 2.416 213 I HA 0.095 4.267 4.170 0.004 0.000 0.288 213 I C 1.412 177.394 176.117 -0.224 0.000 1.051 213 I CA 0.324 61.542 61.300 -0.138 0.000 1.375 213 I CB 1.204 39.169 38.000 -0.059 0.000 1.407 213 I HN 0.335 nan 8.210 nan 0.000 0.516 214 R N 2.956 123.288 120.500 -0.278 0.000 2.369 214 R HA 0.136 4.479 4.340 0.004 0.000 0.210 214 R C 0.032 176.214 176.300 -0.196 0.000 0.881 214 R CA 0.125 56.044 56.100 -0.303 0.000 1.031 214 R CB 0.631 30.666 30.300 -0.442 0.000 1.184 214 R HN 0.786 nan 8.270 nan 0.000 0.581 215 S N -1.833 113.778 115.700 -0.148 0.000 2.596 215 S HA 0.566 5.038 4.470 0.004 0.000 0.270 215 S C 0.467 175.022 174.600 -0.075 0.000 1.155 215 S CA -0.458 57.682 58.200 -0.101 0.000 0.827 215 S CB 1.733 64.878 63.200 -0.092 0.000 1.130 215 S HN -0.001 nan 8.310 nan 0.000 0.467 216 A N 0.874 123.660 122.820 -0.056 0.000 1.902 216 A HA -0.075 4.247 4.320 0.004 0.000 0.217 216 A C 1.912 179.474 177.584 -0.038 0.000 1.181 216 A CA 1.877 53.888 52.037 -0.043 0.000 0.623 216 A CB -1.174 17.804 19.000 -0.035 0.000 0.818 216 A HN 0.992 nan 8.150 nan 0.000 0.443 217 E N -0.257 119.920 120.200 -0.038 0.000 2.160 217 E HA -0.280 4.072 4.350 0.004 0.000 0.195 217 E C 2.045 178.627 176.600 -0.031 0.000 0.991 217 E CA 1.481 57.863 56.400 -0.031 0.000 0.810 217 E CB -0.153 29.529 29.700 -0.029 0.000 0.742 217 E HN 0.791 nan 8.360 nan 0.000 0.466 218 Q N -0.268 119.507 119.800 -0.043 0.000 2.230 218 Q HA -0.097 4.246 4.340 0.004 0.000 0.202 218 Q C 2.288 178.269 176.000 -0.030 0.000 0.963 218 Q CA 1.124 56.902 55.803 -0.042 0.000 0.866 218 Q CB 0.244 28.941 28.738 -0.069 0.000 0.931 218 Q HN 0.212 nan 8.270 nan 0.000 0.452 219 V N 0.426 120.321 119.914 -0.030 0.000 2.332 219 V HA -0.232 3.891 4.120 0.004 0.000 0.248 219 V C 2.217 178.303 176.094 -0.015 0.000 1.055 219 V CA 2.048 64.336 62.300 -0.020 0.000 1.038 219 V CB -1.137 30.674 31.823 -0.021 0.000 0.651 219 V HN 0.521 nan 8.190 nan 0.000 0.450 220 G N -0.385 108.405 108.800 -0.015 0.000 2.408 220 G HA2 -0.221 3.741 3.960 0.004 0.000 0.217 220 G HA3 -0.221 3.741 3.960 0.004 0.000 0.217 220 G C 1.231 176.126 174.900 -0.008 0.000 1.150 220 G CA 0.909 46.003 45.100 -0.011 0.000 0.776 220 G HN 0.518 nan 8.290 nan 0.000 0.542 221 D N 0.468 120.863 120.400 -0.008 0.000 2.144 221 D HA -0.095 4.547 4.640 0.004 0.000 0.199 221 D C 2.761 179.060 176.300 -0.001 0.000 0.984 221 D CA 0.799 54.797 54.000 -0.003 0.000 0.834 221 D CB -0.282 40.517 40.800 -0.002 0.000 0.955 221 D HN 0.235 nan 8.370 nan 0.000 0.465 222 V N 1.161 121.072 119.914 -0.004 0.000 2.343 222 V HA -0.247 3.876 4.120 0.004 0.000 0.247 222 V C 2.552 178.642 176.094 -0.007 0.000 1.051 222 V CA 1.540 63.838 62.300 -0.004 0.000 1.036 222 V CB -0.471 31.350 31.823 -0.004 0.000 0.654 222 V HN 0.040 nan 8.190 nan 0.000 0.451 223 R N 0.913 121.409 120.500 -0.008 0.000 2.080 223 R HA -0.148 4.194 4.340 0.004 0.000 0.236 223 R C 2.282 178.578 176.300 -0.007 0.000 1.137 223 R CA 1.628 57.722 56.100 -0.009 0.000 0.943 223 R CB -0.395 29.901 30.300 -0.008 0.000 0.846 223 R HN 0.353 nan 8.270 nan 0.000 0.431 224 K N 0.017 120.414 120.400 -0.004 0.000 2.211 224 K HA -0.077 4.245 4.320 0.004 0.000 0.204 224 K C 1.916 178.516 176.600 0.001 0.000 1.047 224 K CA 1.334 57.621 56.287 -0.001 0.000 0.935 224 K CB -0.251 32.250 32.500 0.002 0.000 0.728 224 K HN 0.339 nan 8.250 nan 0.000 0.452 225 A N 1.064 123.885 122.820 0.001 0.000 2.066 225 A HA -0.014 4.309 4.320 0.004 0.000 0.218 225 A C 2.149 179.733 177.584 -0.001 0.000 1.157 225 A CA 0.719 52.759 52.037 0.005 0.000 0.670 225 A CB -0.344 18.660 19.000 0.007 0.000 0.804 225 A HN 0.149 nan 8.150 nan 0.000 0.453 226 L N -1.219 119.997 121.223 -0.011 0.000 2.240 226 L HA 0.222 4.564 4.340 0.004 0.000 0.211 226 L C 1.501 178.362 176.870 -0.015 0.000 1.106 226 L CA 0.510 55.338 54.840 -0.020 0.000 0.793 226 L CB -0.816 41.225 42.059 -0.030 0.000 0.927 226 L HN 0.597 nan 8.230 nan 0.000 0.446 227 G N -0.115 108.680 108.800 -0.008 0.000 2.782 227 G HA2 -0.220 3.743 3.960 0.004 0.000 0.228 227 G HA3 -0.220 3.743 3.960 0.004 0.000 0.228 227 G C -2.139 172.756 174.900 -0.008 0.000 1.372 227 G CA -0.331 44.766 45.100 -0.005 0.000 0.862 227 G HN 0.038 nan 8.290 nan 0.000 0.547 228 P HA 0.026 nan 4.420 nan 0.000 0.218 228 P C 1.719 179.013 177.300 -0.009 0.000 1.149 228 P CA 1.563 64.659 63.100 -0.005 0.000 0.817 228 P CB 0.029 31.728 31.700 -0.002 0.000 0.785 229 K N -0.963 119.430 120.400 -0.011 0.000 2.362 229 K HA 0.041 4.363 4.320 0.004 0.000 0.200 229 K C 1.726 178.310 176.600 -0.026 0.000 1.046 229 K CA 1.215 57.491 56.287 -0.017 0.000 0.952 229 K CB -0.491 31.998 32.500 -0.018 0.000 0.753 229 K HN 0.170 nan 8.250 nan 0.000 0.466 230 G N 1.247 110.031 108.800 -0.027 0.000 3.605 230 G HA2 -0.041 3.921 3.960 0.004 0.000 0.277 230 G HA3 -0.041 3.921 3.960 0.004 0.000 0.277 230 G C 0.977 175.860 174.900 -0.029 0.000 1.093 230 G CA -0.435 44.643 45.100 -0.036 0.000 0.821 230 G HN 0.237 nan 8.290 nan 0.000 0.532 231 R N -0.500 119.987 120.500 -0.020 0.000 2.235 231 R HA 0.059 4.401 4.340 0.004 0.000 0.213 231 R C 0.509 176.801 176.300 -0.013 0.000 1.059 231 R CA 1.233 57.325 56.100 -0.014 0.000 0.997 231 R CB 0.020 30.315 30.300 -0.009 0.000 0.884 231 R HN 0.006 nan 8.270 nan 0.000 0.462 232 D N 0.768 121.158 120.400 -0.017 0.000 2.349 232 D HA 0.159 4.801 4.640 0.004 0.000 0.214 232 D C 0.264 176.551 176.300 -0.021 0.000 1.063 232 D CA 0.114 54.106 54.000 -0.014 0.000 0.847 232 D CB 0.268 41.061 40.800 -0.012 0.000 0.933 232 D HN 0.257 nan 8.370 nan 0.000 0.513 233 I N 1.595 122.146 120.570 -0.031 0.000 2.471 233 I HA 0.025 4.197 4.170 0.004 0.000 0.286 233 I C 0.839 176.941 176.117 -0.026 0.000 1.079 233 I CA -0.131 61.144 61.300 -0.041 0.000 1.398 233 I CB 0.593 38.556 38.000 -0.063 0.000 1.403 233 I HN -0.332 nan 8.210 nan 0.000 0.530 234 M N 6.989 126.579 119.600 -0.017 0.000 2.228 234 M HA 0.288 4.770 4.480 0.004 0.000 0.351 234 M C -0.422 175.887 176.300 0.014 0.000 1.233 234 M CA 0.366 55.670 55.300 0.006 0.000 1.129 234 M CB 0.467 33.083 32.600 0.025 0.000 1.604 234 M HN 0.401 nan 8.290 nan 0.000 0.457 235 I N 4.488 125.072 120.570 0.023 0.000 2.328 235 I HA 0.313 4.485 4.170 0.004 0.000 0.287 235 I C -0.570 175.584 176.117 0.061 0.000 1.012 235 I CA -0.578 60.743 61.300 0.037 0.000 1.195 235 I CB 0.893 38.901 38.000 0.015 0.000 1.350 235 I HN 0.464 nan 8.210 nan 0.000 0.464 236 I N 5.650 126.292 120.570 0.121 0.000 2.321 236 I HA 0.219 4.391 4.170 0.004 0.000 0.291 236 I C -0.047 176.112 176.117 0.069 0.000 0.998 236 I CA -0.587 60.775 61.300 0.103 0.000 1.227 236 I CB 1.233 39.341 38.000 0.180 0.000 1.368 236 I HN 0.543 nan 8.210 nan 0.000 0.466 237 C N 6.465 125.774 119.300 0.015 0.000 2.373 237 C HA 0.252 4.714 4.460 0.004 0.000 0.354 237 C C 0.936 175.918 174.990 -0.014 0.000 1.249 237 C CA -0.917 58.104 59.018 0.005 0.000 1.784 237 C CB -0.561 27.172 27.740 -0.012 0.000 2.408 237 C HN 0.599 nan 8.230 nan 0.000 0.542 238 K N 3.701 124.107 120.400 0.009 0.000 2.349 238 K HA 0.368 4.690 4.320 0.004 0.000 0.288 238 K C -0.197 176.414 176.600 0.020 0.000 1.058 238 K CA 0.082 56.372 56.287 0.005 0.000 0.953 238 K CB 0.412 32.938 32.500 0.044 0.000 0.997 238 K HN 0.537 nan 8.250 nan 0.000 0.477 239 I N 3.636 124.208 120.570 0.004 0.000 2.315 239 I HA 0.096 4.268 4.170 0.004 0.000 0.291 239 I C 0.660 176.803 176.117 0.043 0.000 1.006 239 I CA 0.206 61.511 61.300 0.009 0.000 1.265 239 I CB 1.195 39.188 38.000 -0.013 0.000 1.387 239 I HN 0.787 nan 8.210 nan 0.000 0.475 240 E N 4.125 124.379 120.200 0.090 0.000 2.639 240 E HA 0.073 4.425 4.350 0.004 0.000 0.225 240 E C -0.166 176.532 176.600 0.162 0.000 0.921 240 E CA -0.123 56.363 56.400 0.143 0.000 1.184 240 E CB 0.829 30.670 29.700 0.234 0.000 1.160 240 E HN 0.765 nan 8.360 nan 0.000 0.547 241 N N -0.580 118.192 118.700 0.120 0.000 3.243 241 N HA -0.030 4.713 4.740 0.004 0.000 0.280 241 N C 0.594 176.122 175.510 0.030 0.000 1.545 241 N CA -0.372 52.749 53.050 0.119 0.000 0.854 241 N CB 0.242 38.850 38.487 0.202 0.000 1.612 241 N HN -0.039 nan 8.380 nan 0.000 0.577 242 H N -1.356 117.730 119.070 0.027 0.000 2.421 242 H HA 0.030 4.588 4.556 0.004 0.000 0.298 242 H C 1.207 176.527 175.328 -0.013 0.000 1.087 242 H CA 1.886 57.938 56.048 0.006 0.000 1.330 242 H CB -0.064 29.701 29.762 0.005 0.000 1.388 242 H HN 0.584 nan 8.280 nan 0.000 0.526 243 Q N 0.631 120.015 119.800 -0.693 0.000 2.046 243 Q HA -0.054 4.288 4.340 0.004 0.000 0.200 243 Q C 2.852 178.717 176.000 -0.224 0.000 0.975 243 Q CA 1.177 56.712 55.803 -0.447 0.000 0.836 243 Q CB -0.301 28.142 28.738 -0.491 0.000 0.896 243 Q HN 0.690 nan 8.270 nan 0.000 0.428 244 G N 0.533 109.213 108.800 -0.201 0.000 2.476 244 G HA2 -0.262 3.701 3.960 0.004 0.000 0.218 244 G HA3 -0.262 3.701 3.960 0.004 0.000 0.218 244 G C 1.532 176.389 174.900 -0.072 0.000 1.164 244 G CA 1.154 46.181 45.100 -0.122 0.000 0.768 244 G HN 0.212 nan 8.290 nan 0.000 0.560 245 V N 0.394 120.280 119.914 -0.048 0.000 2.261 245 V HA -0.233 3.889 4.120 0.004 0.000 0.246 245 V C 2.770 178.855 176.094 -0.015 0.000 1.047 245 V CA 2.348 64.639 62.300 -0.015 0.000 1.015 245 V CB -0.617 31.217 31.823 0.018 0.000 0.642 245 V HN 0.406 nan 8.190 nan 0.000 0.446 246 Q N 0.630 120.421 119.800 -0.014 0.000 2.096 246 Q HA -0.151 4.191 4.340 0.004 0.000 0.204 246 Q C 1.668 177.653 176.000 -0.026 0.000 0.982 246 Q CA 1.739 57.538 55.803 -0.008 0.000 0.850 246 Q CB -0.232 28.512 28.738 0.009 0.000 0.901 246 Q HN 0.615 nan 8.270 nan 0.000 0.422 247 N N -0.135 118.536 118.700 -0.048 0.000 2.313 247 N HA 0.003 4.746 4.740 0.004 0.000 0.207 247 N C 0.872 176.355 175.510 -0.045 0.000 1.141 247 N CA 0.039 53.059 53.050 -0.050 0.000 0.830 247 N CB 0.183 38.628 38.487 -0.070 0.000 1.008 247 N HN 0.262 nan 8.380 nan 0.000 0.481 248 I N 1.450 121.998 120.570 -0.037 0.000 2.208 248 I HA -0.255 3.917 4.170 0.004 0.000 0.245 248 I C 1.320 177.420 176.117 -0.029 0.000 1.097 248 I CA 1.592 62.872 61.300 -0.033 0.000 1.363 248 I CB -0.035 37.950 38.000 -0.025 0.000 1.051 248 I HN -0.031 nan 8.210 nan 0.000 0.413 249 D N 0.073 120.457 120.400 -0.026 0.000 2.106 249 D HA -0.197 4.445 4.640 0.004 0.000 0.191 249 D C 2.494 178.778 176.300 -0.027 0.000 0.997 249 D CA 2.071 56.056 54.000 -0.025 0.000 0.834 249 D CB -0.585 40.200 40.800 -0.024 0.000 0.956 249 D HN 0.524 nan 8.370 nan 0.000 0.448 250 S N -0.022 115.661 115.700 -0.029 0.000 2.402 250 S HA -0.068 4.404 4.470 0.004 0.000 0.229 250 S C 2.267 176.848 174.600 -0.031 0.000 1.021 250 S CA 0.429 58.611 58.200 -0.029 0.000 0.974 250 S CB -0.549 62.632 63.200 -0.031 0.000 0.800 250 S HN 0.248 nan 8.310 nan 0.000 0.484 251 I N 1.333 121.882 120.570 -0.035 0.000 2.252 251 I HA -0.089 4.083 4.170 0.004 0.000 0.245 251 I C 2.398 178.498 176.117 -0.029 0.000 1.102 251 I CA 1.190 62.468 61.300 -0.036 0.000 1.385 251 I CB -0.354 37.619 38.000 -0.045 0.000 1.064 251 I HN 0.266 nan 8.210 nan 0.000 0.414 252 I N 0.595 121.149 120.570 -0.027 0.000 2.264 252 I HA -0.312 3.861 4.170 0.004 0.000 0.248 252 I C 2.535 178.640 176.117 -0.021 0.000 1.111 252 I CA 1.438 62.724 61.300 -0.023 0.000 1.382 252 I CB -0.302 37.684 38.000 -0.023 0.000 1.060 252 I HN 0.281 nan 8.210 nan 0.000 0.418 253 E N 0.739 120.926 120.200 -0.022 0.000 2.038 253 E HA -0.252 4.100 4.350 0.004 0.000 0.195 253 E C 2.022 178.612 176.600 -0.018 0.000 1.000 253 E CA 1.412 57.800 56.400 -0.020 0.000 0.803 253 E CB 0.162 29.849 29.700 -0.022 0.000 0.750 253 E HN 0.330 nan 8.360 nan 0.000 0.448 254 E N 0.423 120.611 120.200 -0.019 0.000 2.285 254 E HA -0.044 4.308 4.350 0.004 0.000 0.194 254 E C 1.090 177.682 176.600 -0.013 0.000 0.997 254 E CA 0.537 56.927 56.400 -0.017 0.000 0.845 254 E CB -0.028 29.660 29.700 -0.019 0.000 0.782 254 E HN 0.208 nan 8.360 nan 0.000 0.491 255 S N 0.488 116.180 115.700 -0.013 0.000 2.681 255 S HA 0.173 4.646 4.470 0.004 0.000 0.270 255 S C 0.555 175.154 174.600 -0.002 0.000 1.209 255 S CA -0.640 57.556 58.200 -0.006 0.000 0.988 255 S CB 1.273 64.469 63.200 -0.008 0.000 1.006 255 S HN -0.138 nan 8.310 nan 0.000 0.558 256 D N 0.114 120.517 120.400 0.006 0.000 2.369 256 D HA 0.352 4.994 4.640 0.004 0.000 0.211 256 D C 0.791 177.098 176.300 0.011 0.000 1.077 256 D CA 0.634 54.640 54.000 0.010 0.000 0.842 256 D CB 0.542 41.352 40.800 0.018 0.000 0.947 256 D HN 0.805 nan 8.370 nan 0.000 0.509 257 G N 0.369 109.172 108.800 0.005 0.000 2.320 257 G HA2 0.292 4.254 3.960 0.004 0.000 0.297 257 G HA3 0.292 4.254 3.960 0.004 0.000 0.297 257 G C -2.038 172.851 174.900 -0.020 0.000 1.344 257 G CA -0.767 44.330 45.100 -0.006 0.000 0.851 257 G HN -0.047 nan 8.290 nan 0.000 0.567 258 I N 0.724 121.268 120.570 -0.043 0.000 2.569 258 I HA 0.485 4.657 4.170 0.004 0.000 0.290 258 I C -0.201 175.853 176.117 -0.105 0.000 1.088 258 I CA -0.644 60.620 61.300 -0.059 0.000 1.047 258 I CB 1.847 39.821 38.000 -0.043 0.000 1.237 258 I HN 0.718 nan 8.210 nan 0.000 0.421 259 M N 6.576 126.096 119.600 -0.133 0.000 2.129 259 M HA 0.414 4.897 4.480 0.004 0.000 0.348 259 M C -1.183 175.060 176.300 -0.097 0.000 1.116 259 M CA -0.636 54.560 55.300 -0.174 0.000 1.022 259 M CB 1.230 33.660 32.600 -0.284 0.000 1.599 259 M HN 0.296 nan 8.290 nan 0.000 0.449 260 V N 5.630 125.497 119.914 -0.078 0.000 2.352 260 V HA 0.246 4.369 4.120 0.004 0.000 0.253 260 V C 0.587 176.659 176.094 -0.037 0.000 1.083 260 V CA -0.380 61.894 62.300 -0.042 0.000 0.993 260 V CB -0.033 31.772 31.823 -0.030 0.000 1.111 260 V HN 0.881 nan 8.190 nan 0.000 0.490 261 A N 5.274 128.082 122.820 -0.020 0.000 2.923 261 A HA 0.419 4.741 4.320 0.004 0.000 0.306 261 A C 1.411 178.999 177.584 0.008 0.000 1.542 261 A CA -0.472 51.560 52.037 -0.008 0.000 1.225 261 A CB -0.192 18.812 19.000 0.007 0.000 1.147 261 A HN 0.832 nan 8.150 nan 0.000 0.542 262 R N 1.521 122.023 120.500 0.004 0.000 2.091 262 R HA -0.145 4.197 4.340 0.004 0.000 0.238 262 R C 2.332 178.644 176.300 0.019 0.000 1.136 262 R CA 2.144 58.251 56.100 0.012 0.000 0.959 262 R CB -0.318 29.986 30.300 0.007 0.000 0.856 262 R HN 0.686 nan 8.270 nan 0.000 0.437 263 G N 0.636 109.446 108.800 0.018 0.000 2.421 263 G HA2 -0.281 3.681 3.960 0.004 0.000 0.216 263 G HA3 -0.281 3.681 3.960 0.004 0.000 0.216 263 G C 0.692 175.608 174.900 0.027 0.000 1.171 263 G CA 1.316 46.428 45.100 0.021 0.000 0.775 263 G HN 0.299 nan 8.290 nan 0.000 0.543 264 D N 0.354 120.771 120.400 0.029 0.000 2.144 264 D HA -0.051 4.592 4.640 0.004 0.000 0.199 264 D C 2.459 178.791 176.300 0.053 0.000 0.984 264 D CA 0.415 54.435 54.000 0.034 0.000 0.834 264 D CB -0.168 40.651 40.800 0.033 0.000 0.955 264 D HN 0.286 nan 8.370 nan 0.000 0.465 265 L N 0.445 121.700 121.223 0.054 0.000 2.083 265 L HA -0.047 4.295 4.340 0.004 0.000 0.209 265 L C 2.491 179.400 176.870 0.065 0.000 1.083 265 L CA 1.310 56.188 54.840 0.064 0.000 0.752 265 L CB -0.521 41.568 42.059 0.050 0.000 0.899 265 L HN 0.163 nan 8.230 nan 0.000 0.433 266 G N -1.047 107.783 108.800 0.051 0.000 2.471 266 G HA2 -0.129 3.833 3.960 0.004 0.000 0.219 266 G HA3 -0.129 3.833 3.960 0.004 0.000 0.219 266 G C 1.560 176.498 174.900 0.063 0.000 1.125 266 G CA 0.502 45.630 45.100 0.047 0.000 0.775 266 G HN 0.192 nan 8.290 nan 0.000 0.548 267 V N 0.414 120.373 119.914 0.076 0.000 2.407 267 V HA -0.146 3.977 4.120 0.004 0.000 0.248 267 V C 2.456 178.687 176.094 0.229 0.000 1.055 267 V CA 2.198 64.567 62.300 0.114 0.000 1.049 267 V CB -0.199 31.684 31.823 0.100 0.000 0.662 267 V HN 0.499 nan 8.190 nan 0.000 0.455 268 E N -1.335 118.968 120.200 0.172 0.000 2.434 268 E HA 0.320 4.672 4.350 0.004 0.000 0.207 268 E C 0.212 176.880 176.600 0.113 0.000 0.929 268 E CA 0.032 56.521 56.400 0.148 0.000 1.001 268 E CB 0.818 30.564 29.700 0.077 0.000 1.016 268 E HN 0.460 nan 8.360 nan 0.000 0.502 269 I N 2.240 122.868 120.570 0.097 0.000 2.509 269 I HA 0.289 4.461 4.170 0.004 0.000 0.293 269 I C -2.495 173.654 176.117 0.053 0.000 1.020 269 I CA -2.803 58.536 61.300 0.065 0.000 1.088 269 I CB 1.880 39.916 38.000 0.060 0.000 1.267 269 I HN -0.267 nan 8.210 nan 0.000 0.430 270 P HA 0.017 nan 4.420 nan 0.000 0.266 270 P C 0.391 177.703 177.300 0.019 0.000 1.195 270 P CA 0.024 63.137 63.100 0.022 0.000 0.768 270 P CB 0.807 32.514 31.700 0.012 0.000 0.838 271 A N 4.083 126.911 122.820 0.013 0.000 1.940 271 A HA -0.225 4.097 4.320 0.004 0.000 0.219 271 A C 1.917 179.508 177.584 0.012 0.000 1.176 271 A CA 1.701 53.746 52.037 0.013 0.000 0.631 271 A CB -0.965 18.039 19.000 0.007 0.000 0.814 271 A HN 0.690 nan 8.150 nan 0.000 0.446 272 E N 0.696 120.901 120.200 0.009 0.000 2.110 272 E HA -0.230 4.122 4.350 0.004 0.000 0.193 272 E C 1.622 178.229 176.600 0.011 0.000 0.988 272 E CA 1.584 57.989 56.400 0.009 0.000 0.804 272 E CB -0.447 29.257 29.700 0.005 0.000 0.745 272 E HN 0.656 nan 8.360 nan 0.000 0.458 273 K N 0.607 121.015 120.400 0.013 0.000 2.217 273 K HA 0.013 4.336 4.320 0.004 0.000 0.202 273 K C 2.289 178.900 176.600 0.019 0.000 1.051 273 K CA 0.939 57.235 56.287 0.016 0.000 0.952 273 K CB 0.104 32.615 32.500 0.018 0.000 0.736 273 K HN -0.018 nan 8.250 nan 0.000 0.453 274 V N 0.972 120.899 119.914 0.021 0.000 2.358 274 V HA -0.209 3.914 4.120 0.004 0.000 0.246 274 V C 2.221 178.326 176.094 0.018 0.000 1.047 274 V CA 1.339 63.652 62.300 0.022 0.000 1.035 274 V CB -0.237 31.601 31.823 0.024 0.000 0.658 274 V HN 0.060 nan 8.190 nan 0.000 0.452 275 V N -0.114 119.810 119.914 0.016 0.000 2.324 275 V HA -0.254 3.868 4.120 0.004 0.000 0.250 275 V C 2.398 178.502 176.094 0.017 0.000 1.060 275 V CA 2.146 64.456 62.300 0.017 0.000 1.042 275 V CB -0.482 31.350 31.823 0.016 0.000 0.650 275 V HN 0.428 nan 8.190 nan 0.000 0.450 276 V N 0.009 119.931 119.914 0.014 0.000 2.453 276 V HA -0.167 3.956 4.120 0.004 0.000 0.247 276 V C 2.651 178.752 176.094 0.011 0.000 1.048 276 V CA 1.701 64.007 62.300 0.011 0.000 1.049 276 V CB -1.008 30.820 31.823 0.008 0.000 0.672 276 V HN 0.553 nan 8.190 nan 0.000 0.457 277 A N -0.365 122.463 122.820 0.013 0.000 1.972 277 A HA -0.311 4.011 4.320 0.004 0.000 0.219 277 A C 2.254 179.845 177.584 0.010 0.000 1.169 277 A CA 2.117 54.161 52.037 0.013 0.000 0.635 277 A CB -0.521 18.490 19.000 0.018 0.000 0.810 277 A HN 0.638 nan 8.150 nan 0.000 0.446 278 Q N 0.009 119.817 119.800 0.012 0.000 2.050 278 Q HA -0.237 4.105 4.340 0.004 0.000 0.202 278 Q C 1.940 177.951 176.000 0.017 0.000 0.980 278 Q CA 2.026 57.836 55.803 0.012 0.000 0.840 278 Q CB -0.202 28.545 28.738 0.014 0.000 0.898 278 Q HN 0.666 nan 8.270 nan 0.000 0.424 279 K N 0.127 120.540 120.400 0.021 0.000 2.044 279 K HA -0.165 4.157 4.320 0.004 0.000 0.210 279 K C 2.126 178.736 176.600 0.016 0.000 1.049 279 K CA 1.807 58.108 56.287 0.024 0.000 0.927 279 K CB -0.212 32.298 32.500 0.017 0.000 0.713 279 K HN 0.319 nan 8.250 nan 0.000 0.443 280 I N 0.559 121.134 120.570 0.008 0.000 2.163 280 I HA -0.274 3.898 4.170 0.004 0.000 0.240 280 I C 2.047 178.165 176.117 0.001 0.000 1.081 280 I CA 0.925 62.225 61.300 0.002 0.000 1.353 280 I CB -0.231 37.769 38.000 -0.000 0.000 1.054 280 I HN 0.036 nan 8.210 nan 0.000 0.407 281 L N 0.382 121.606 121.223 0.001 0.000 2.083 281 L HA -0.180 4.162 4.340 0.004 0.000 0.209 281 L C 2.334 179.204 176.870 -0.000 0.000 1.083 281 L CA 1.815 56.653 54.840 -0.004 0.000 0.752 281 L CB -0.613 41.441 42.059 -0.008 0.000 0.899 281 L HN 0.177 nan 8.230 nan 0.000 0.433 282 I N -1.577 119.000 120.570 0.011 0.000 2.179 282 I HA -0.294 3.878 4.170 0.004 0.000 0.242 282 I C 2.396 178.536 176.117 0.039 0.000 1.088 282 I CA 1.185 62.499 61.300 0.024 0.000 1.357 282 I CB -0.283 37.742 38.000 0.042 0.000 1.051 282 I HN 0.158 nan 8.210 nan 0.000 0.409 283 S N 0.415 116.139 115.700 0.039 0.000 2.383 283 S HA -0.156 4.316 4.470 0.004 0.000 0.227 283 S C 1.931 176.538 174.600 0.011 0.000 1.026 283 S CA 1.158 59.380 58.200 0.036 0.000 0.981 283 S CB -0.138 63.067 63.200 0.009 0.000 0.818 283 S HN 0.340 nan 8.310 nan 0.000 0.472 284 K N 0.424 120.823 120.400 -0.001 0.000 2.057 284 K HA -0.085 4.238 4.320 0.004 0.000 0.207 284 K C 2.339 178.931 176.600 -0.013 0.000 1.049 284 K CA 1.488 57.768 56.287 -0.011 0.000 0.931 284 K CB -0.382 32.110 32.500 -0.014 0.000 0.714 284 K HN 0.355 nan 8.250 nan 0.000 0.440 285 C N 0.939 120.234 119.300 -0.009 0.000 2.429 285 C HA -0.075 4.387 4.460 0.004 0.000 0.277 285 C C 2.208 177.189 174.990 -0.016 0.000 1.262 285 C CA 0.713 59.723 59.018 -0.014 0.000 1.733 285 C CB -1.296 26.435 27.740 -0.015 0.000 2.010 285 C HN 0.546 nan 8.230 nan 0.000 0.483 286 N N 0.772 119.474 118.700 0.003 0.000 2.037 286 N HA -0.173 4.569 4.740 0.004 0.000 0.196 286 N C 1.541 177.028 175.510 -0.039 0.000 1.034 286 N CA 1.619 54.672 53.050 0.006 0.000 0.861 286 N CB -0.226 38.314 38.487 0.090 0.000 1.039 286 N HN 0.315 nan 8.380 nan 0.000 0.427 287 V N 1.140 121.033 119.914 -0.035 0.000 2.427 287 V HA -0.166 3.957 4.120 0.004 0.000 0.248 287 V C 2.199 178.253 176.094 -0.068 0.000 1.051 287 V CA 1.789 64.051 62.300 -0.063 0.000 1.048 287 V CB -0.745 31.052 31.823 -0.043 0.000 0.666 287 V HN 0.380 nan 8.190 nan 0.000 0.456 288 A N -0.335 122.457 122.820 -0.046 0.000 2.168 288 A HA 0.275 4.598 4.320 0.004 0.000 0.215 288 A C 1.963 179.519 177.584 -0.046 0.000 1.152 288 A CA 1.033 53.046 52.037 -0.039 0.000 0.716 288 A CB -0.775 18.208 19.000 -0.028 0.000 0.794 288 A HN 1.286 nan 8.150 nan 0.000 0.465 289 G N -0.546 108.216 108.800 -0.063 0.000 2.273 289 G HA2 -0.265 3.697 3.960 0.004 0.000 0.280 289 G HA3 -0.265 3.697 3.960 0.004 0.000 0.280 289 G C -0.007 174.875 174.900 -0.030 0.000 1.047 289 G CA 0.773 45.836 45.100 -0.061 0.000 0.869 289 G HN 0.612 nan 8.290 nan 0.000 0.502 290 K N 0.402 120.787 120.400 -0.025 0.000 2.259 290 K HA 0.525 4.847 4.320 0.004 0.000 0.249 290 K C -2.474 174.116 176.600 -0.016 0.000 0.942 290 K CA -2.209 54.069 56.287 -0.015 0.000 0.816 290 K CB 2.576 35.068 32.500 -0.014 0.000 1.155 290 K HN -0.020 nan 8.250 nan 0.000 0.428 291 P HA 0.023 nan 4.420 nan 0.000 0.271 291 P C -0.908 176.375 177.300 -0.030 0.000 1.216 291 P CA -0.288 62.802 63.100 -0.016 0.000 0.771 291 P CB 0.926 32.624 31.700 -0.002 0.000 0.864 292 V N 4.916 124.807 119.914 -0.038 0.000 2.656 292 V HA 0.513 4.636 4.120 0.004 0.000 0.307 292 V C -0.653 175.399 176.094 -0.069 0.000 1.051 292 V CA -1.052 61.217 62.300 -0.052 0.000 0.893 292 V CB 1.456 33.259 31.823 -0.034 0.000 0.999 292 V HN 0.306 nan 8.190 nan 0.000 0.426 293 I N 6.295 126.802 120.570 -0.105 0.000 2.404 293 I HA 0.425 4.597 4.170 0.004 0.000 0.293 293 I C -0.300 175.754 176.117 -0.105 0.000 0.992 293 I CA -0.402 60.822 61.300 -0.128 0.000 1.149 293 I CB 1.636 39.493 38.000 -0.239 0.000 1.315 293 I HN 0.657 nan 8.210 nan 0.000 0.446 294 C N 6.942 126.196 119.300 -0.078 0.000 2.246 294 C HA 0.844 5.306 4.460 0.004 0.000 0.329 294 C C 0.453 175.408 174.990 -0.059 0.000 1.221 294 C CA -0.157 58.826 59.018 -0.058 0.000 1.697 294 C CB -1.030 26.686 27.740 -0.040 0.000 2.312 294 C HN 0.845 nan 8.230 nan 0.000 0.509 295 A N 4.884 127.670 122.820 -0.057 0.000 2.423 295 A HA 0.921 5.243 4.320 0.004 0.000 0.304 295 A C -0.009 177.561 177.584 -0.023 0.000 1.104 295 A CA -0.151 51.856 52.037 -0.049 0.000 0.757 295 A CB 1.066 20.018 19.000 -0.081 0.000 1.313 295 A HN 1.297 nan 8.150 nan 0.000 0.423 296 T N 1.477 116.026 114.554 -0.008 0.000 0.544 296 T HA -0.079 4.273 4.350 0.004 0.000 0.774 296 T C -0.271 174.432 174.700 0.005 0.000 0.992 296 T CA 0.845 62.948 62.100 0.004 0.000 4.075 296 T CB -0.884 67.988 68.868 0.006 0.000 2.302 296 T HN 2.013 nan 8.240 nan 0.000 0.398 297 Q N 1.847 121.653 119.800 0.010 0.000 2.417 297 Q HA -0.266 4.076 4.340 0.004 0.000 0.350 297 Q C 0.870 176.873 176.000 0.006 0.000 1.364 297 Q CA 1.134 56.944 55.803 0.011 0.000 1.024 297 Q CB -1.011 27.735 28.738 0.013 0.000 1.235 297 Q HN 0.699 nan 8.270 nan 0.000 0.388 298 M N -0.280 119.322 119.600 0.003 0.000 2.398 298 M HA 0.117 4.599 4.480 0.004 0.000 0.261 298 M C 1.030 177.330 176.300 0.000 0.000 1.125 298 M CA 1.075 56.372 55.300 -0.004 0.000 1.183 298 M CB 0.346 32.939 32.600 -0.012 0.000 1.322 298 M HN 0.459 nan 8.290 nan 0.000 0.467 299 L N 0.037 121.266 121.223 0.010 0.000 2.913 299 L HA 0.221 4.563 4.340 0.004 0.000 0.283 299 L C 1.229 178.114 176.870 0.025 0.000 1.336 299 L CA -0.151 54.704 54.840 0.025 0.000 0.815 299 L CB 0.616 42.699 42.059 0.040 0.000 1.188 299 L HN 0.256 nan 8.230 nan 0.000 0.551 300 E N 0.796 121.006 120.200 0.018 0.000 2.077 300 E HA -0.213 4.140 4.350 0.004 0.000 0.193 300 E C 2.070 178.675 176.600 0.008 0.000 0.989 300 E CA 1.689 58.094 56.400 0.008 0.000 0.800 300 E CB 0.329 30.038 29.700 0.015 0.000 0.746 300 E HN 0.583 nan 8.360 nan 0.000 0.452 301 S N 0.082 115.801 115.700 0.032 0.000 2.469 301 S HA -0.159 4.313 4.470 0.004 0.000 0.238 301 S C 1.826 176.458 174.600 0.053 0.000 0.998 301 S CA 0.846 59.077 58.200 0.052 0.000 0.957 301 S CB -0.188 63.045 63.200 0.055 0.000 0.764 301 S HN 0.288 nan 8.310 nan 0.000 0.514 302 M N 1.594 121.218 119.600 0.039 0.000 2.618 302 M HA 0.062 4.544 4.480 0.004 0.000 0.240 302 M C 1.275 177.609 176.300 0.057 0.000 1.123 302 M CA 0.508 55.838 55.300 0.051 0.000 1.060 302 M CB -0.470 32.163 32.600 0.056 0.000 1.535 302 M HN 0.355 nan 8.290 nan 0.000 0.507 303 T N -0.347 114.164 114.554 -0.071 0.000 2.746 303 T HA -0.153 4.200 4.350 0.004 0.000 0.267 303 T C 0.609 175.074 174.700 -0.392 0.000 1.039 303 T CA 1.574 63.475 62.100 -0.331 0.000 1.142 303 T CB -0.156 68.340 68.868 -0.620 0.000 0.866 303 T HN 0.477 nan 8.240 nan 0.000 0.444 304 Y N 0.414 120.813 120.300 0.164 0.000 2.432 304 Y HA 0.402 4.955 4.550 0.004 0.000 0.252 304 Y C 0.564 176.622 175.900 0.264 0.000 1.097 304 Y CA -1.329 56.874 58.100 0.173 0.000 1.250 304 Y CB -0.096 38.418 38.460 0.091 0.000 1.245 304 Y HN 0.157 nan 8.280 nan 0.000 0.522 305 N N 2.519 121.401 118.700 0.303 0.000 2.466 305 N HA 0.205 4.947 4.740 0.004 0.000 0.294 305 N C -2.180 173.273 175.510 -0.095 0.000 1.129 305 N CA -1.742 51.404 53.050 0.160 0.000 0.931 305 N CB 1.286 39.818 38.487 0.075 0.000 1.193 305 N HN -0.197 nan 8.380 nan 0.000 0.500 306 P HA 0.020 nan 4.420 nan 0.000 0.241 306 P C -0.500 176.528 177.300 -0.453 0.000 1.191 306 P CA 0.892 63.479 63.100 -0.854 0.000 0.771 306 P CB 0.557 31.870 31.700 -0.645 0.000 0.929 307 R N -0.075 120.280 120.500 -0.241 0.000 2.698 307 R HA 0.489 4.832 4.340 0.004 0.000 0.275 307 R C -2.739 173.533 176.300 -0.046 0.000 1.001 307 R CA -1.986 54.014 56.100 -0.167 0.000 0.896 307 R CB 2.135 32.343 30.300 -0.153 0.000 1.218 307 R HN -0.065 nan 8.270 nan 0.000 0.462 308 P HA 0.129 nan 4.420 nan 0.000 0.281 308 P C -0.518 176.822 177.300 0.068 0.000 1.281 308 P CA -0.505 62.641 63.100 0.076 0.000 0.811 308 P CB 0.646 32.431 31.700 0.142 0.000 1.154 309 T N -2.709 111.879 114.554 0.057 0.000 2.860 309 T HA 0.152 4.505 4.350 0.004 0.000 0.299 309 T C 1.362 176.096 174.700 0.057 0.000 1.045 309 T CA -0.478 61.651 62.100 0.048 0.000 1.071 309 T CB 0.548 69.438 68.868 0.037 0.000 0.985 309 T HN 0.375 nan 8.240 nan 0.000 0.537 310 R N 0.931 121.460 120.500 0.049 0.000 2.127 310 R HA -0.104 4.238 4.340 0.004 0.000 0.238 310 R C 2.390 178.712 176.300 0.038 0.000 1.134 310 R CA 1.523 57.652 56.100 0.049 0.000 0.975 310 R CB -1.029 29.295 30.300 0.039 0.000 0.865 310 R HN 0.872 nan 8.270 nan 0.000 0.447 311 A N 0.900 123.739 122.820 0.032 0.000 1.930 311 A HA -0.137 4.185 4.320 0.004 0.000 0.217 311 A C 1.868 179.465 177.584 0.023 0.000 1.175 311 A CA 1.252 53.304 52.037 0.026 0.000 0.627 311 A CB -0.281 18.733 19.000 0.023 0.000 0.815 311 A HN 0.452 nan 8.150 nan 0.000 0.443 312 E N -0.307 119.908 120.200 0.025 0.000 2.110 312 E HA -0.123 4.229 4.350 0.004 0.000 0.193 312 E C 1.939 178.538 176.600 -0.001 0.000 0.988 312 E CA 1.256 57.667 56.400 0.018 0.000 0.804 312 E CB -0.228 29.490 29.700 0.030 0.000 0.745 312 E HN 0.418 nan 8.360 nan 0.000 0.458 313 V N 1.360 121.277 119.914 0.004 0.000 2.307 313 V HA -0.262 3.860 4.120 0.004 0.000 0.245 313 V C 2.551 178.622 176.094 -0.037 0.000 1.045 313 V CA 1.993 64.266 62.300 -0.045 0.000 1.024 313 V CB -0.591 31.221 31.823 -0.018 0.000 0.651 313 V HN 0.373 nan 8.190 nan 0.000 0.449 314 S N 0.146 115.850 115.700 0.006 0.000 2.399 314 S HA -0.262 4.210 4.470 0.004 0.000 0.231 314 S C 1.776 176.395 174.600 0.032 0.000 1.022 314 S CA 1.697 59.917 58.200 0.034 0.000 0.983 314 S CB -0.528 62.700 63.200 0.047 0.000 0.803 314 S HN 0.626 nan 8.310 nan 0.000 0.480 315 D N 1.518 121.926 120.400 0.013 0.000 2.097 315 D HA -0.089 4.553 4.640 0.004 0.000 0.195 315 D C 1.872 178.163 176.300 -0.015 0.000 0.989 315 D CA 1.409 55.414 54.000 0.009 0.000 0.827 315 D CB -0.470 40.333 40.800 0.005 0.000 0.966 315 D HN 0.294 nan 8.370 nan 0.000 0.456 316 V N 0.850 120.736 119.914 -0.047 0.000 2.343 316 V HA -0.224 3.898 4.120 0.004 0.000 0.247 316 V C 2.621 178.640 176.094 -0.124 0.000 1.051 316 V CA 1.868 64.116 62.300 -0.087 0.000 1.036 316 V CB -1.014 30.734 31.823 -0.124 0.000 0.654 316 V HN 0.342 nan 8.190 nan 0.000 0.451 317 A N 0.173 122.920 122.820 -0.121 0.000 1.933 317 A HA -0.213 4.110 4.320 0.004 0.000 0.218 317 A C 2.062 179.509 177.584 -0.228 0.000 1.175 317 A CA 1.955 53.861 52.037 -0.218 0.000 0.628 317 A CB -0.574 18.384 19.000 -0.069 0.000 0.814 317 A HN 0.593 nan 8.150 nan 0.000 0.444 318 N N 0.073 118.804 118.700 0.052 0.000 2.354 318 N HA 0.005 4.747 4.740 0.004 0.000 0.179 318 N C 1.849 177.422 175.510 0.105 0.000 1.021 318 N CA 1.123 54.303 53.050 0.218 0.000 0.887 318 N CB -0.352 38.252 38.487 0.195 0.000 0.974 318 N HN 0.462 nan 8.380 nan 0.000 0.437 319 A N 0.836 123.661 122.820 0.009 0.000 1.902 319 A HA -0.089 4.234 4.320 0.004 0.000 0.217 319 A C 2.467 180.027 177.584 -0.040 0.000 1.181 319 A CA 1.239 53.271 52.037 -0.009 0.000 0.623 319 A CB -0.704 18.274 19.000 -0.036 0.000 0.818 319 A HN 0.082 nan 8.150 nan 0.000 0.443 320 V N -1.019 118.805 119.914 -0.149 0.000 2.295 320 V HA -0.234 3.888 4.120 0.004 0.000 0.246 320 V C 2.320 178.337 176.094 -0.129 0.000 1.049 320 V CA 2.052 64.219 62.300 -0.222 0.000 1.024 320 V CB -1.085 30.511 31.823 -0.378 0.000 0.648 320 V HN 0.542 nan 8.190 nan 0.000 0.447 321 F N 0.993 120.977 119.950 0.058 0.000 2.161 321 F HA -0.159 4.370 4.527 0.004 0.000 0.300 321 F C 2.218 178.140 175.800 0.202 0.000 1.089 321 F CA 1.500 59.577 58.000 0.129 0.000 1.282 321 F CB -1.314 37.737 39.000 0.085 0.000 1.010 321 F HN 0.246 nan 8.300 nan 0.000 0.485 322 N N -0.821 118.056 118.700 0.296 0.000 2.223 322 N HA -0.034 4.708 4.740 0.004 0.000 0.185 322 N C 1.479 177.170 175.510 0.302 0.000 1.016 322 N CA 0.886 54.073 53.050 0.229 0.000 0.863 322 N CB -0.218 38.345 38.487 0.128 0.000 0.983 322 N HN 0.407 nan 8.380 nan 0.000 0.429 323 G N -0.276 108.668 108.800 0.239 0.000 2.164 323 G HA2 -0.133 3.829 3.960 0.004 0.000 0.154 323 G HA3 -0.133 3.829 3.960 0.004 0.000 0.154 323 G C 0.014 174.909 174.900 -0.007 0.000 1.014 323 G CA -0.120 45.056 45.100 0.128 0.000 0.683 323 G HN 0.480 nan 8.290 nan 0.000 0.500 324 A N 0.055 122.867 122.820 -0.012 0.000 2.531 324 A HA 0.515 4.837 4.320 0.004 0.000 0.236 324 A C 1.078 178.621 177.584 -0.068 0.000 1.062 324 A CA 1.294 53.308 52.037 -0.038 0.000 0.760 324 A CB 0.201 19.176 19.000 -0.040 0.000 0.995 324 A HN 0.306 nan 8.150 nan 0.000 0.501 325 D N 0.016 120.382 120.400 -0.057 0.000 2.137 325 D HA 0.062 4.705 4.640 0.004 0.000 0.202 325 D C 0.102 176.374 176.300 -0.046 0.000 0.970 325 D CA 1.368 55.336 54.000 -0.053 0.000 0.837 325 D CB 0.057 40.836 40.800 -0.036 0.000 0.981 325 D HN 0.561 nan 8.370 nan 0.000 0.475 326 C N 0.016 119.287 119.300 -0.048 0.000 2.802 326 C HA 0.745 5.207 4.460 0.004 0.000 0.307 326 C C -0.423 174.536 174.990 -0.052 0.000 1.222 326 C CA -1.187 57.806 59.018 -0.041 0.000 1.580 326 C CB 1.627 29.349 27.740 -0.031 0.000 2.119 326 C HN 0.120 nan 8.230 nan 0.000 0.479 327 V N 0.206 120.094 119.914 -0.043 0.000 2.680 327 V HA 0.761 4.884 4.120 0.004 0.000 0.309 327 V C -0.700 175.379 176.094 -0.025 0.000 1.052 327 V CA -0.621 61.652 62.300 -0.044 0.000 0.908 327 V CB 1.708 33.499 31.823 -0.054 0.000 1.001 327 V HN 0.993 nan 8.190 nan 0.000 0.431 328 M N 4.050 123.636 119.600 -0.023 0.000 2.465 328 M HA 0.702 5.184 4.480 0.004 0.000 0.316 328 M C -1.848 174.460 176.300 0.012 0.000 1.121 328 M CA -0.730 54.569 55.300 0.000 0.000 0.934 328 M CB 2.087 34.677 32.600 -0.016 0.000 1.692 328 M HN 0.754 nan 8.290 nan 0.000 0.444 329 L N 2.510 123.752 121.223 0.032 0.000 2.329 329 L HA 0.521 4.863 4.340 0.004 0.000 0.279 329 L C -0.021 176.878 176.870 0.047 0.000 1.014 329 L CA -0.326 54.534 54.840 0.034 0.000 0.814 329 L CB 2.048 44.129 42.059 0.037 0.000 1.257 329 L HN 0.800 nan 8.230 nan 0.000 0.424 330 S N 1.136 116.859 115.700 0.038 0.000 3.325 330 S HA 0.162 4.635 4.470 0.004 0.000 0.174 330 S C 1.579 176.203 174.600 0.040 0.000 0.791 330 S CA 0.346 58.574 58.200 0.046 0.000 1.138 330 S CB -0.232 62.993 63.200 0.042 0.000 0.696 330 S HN 0.871 nan 8.310 nan 0.000 0.698 331 G N 1.042 109.858 108.800 0.026 0.000 2.479 331 G HA2 -0.175 3.787 3.960 0.004 0.000 0.220 331 G HA3 -0.175 3.787 3.960 0.004 0.000 0.220 331 G C 0.996 175.873 174.900 -0.037 0.000 1.115 331 G CA 1.004 46.108 45.100 0.006 0.000 0.757 331 G HN 0.532 nan 8.290 nan 0.000 0.560 332 E N 0.094 120.275 120.200 -0.031 0.000 2.130 332 E HA -0.135 4.217 4.350 0.004 0.000 0.196 332 E C 2.753 179.352 176.600 -0.001 0.000 0.998 332 E CA 1.951 58.333 56.400 -0.030 0.000 0.806 332 E CB -0.168 29.535 29.700 0.005 0.000 0.738 332 E HN 0.628 nan 8.360 nan 0.000 0.459 333 T N -3.150 111.418 114.554 0.022 0.000 3.018 333 T HA 0.378 4.730 4.350 0.004 0.000 0.246 333 T C 1.976 176.706 174.700 0.050 0.000 1.026 333 T CA 0.224 62.348 62.100 0.040 0.000 1.081 333 T CB 0.062 68.961 68.868 0.052 0.000 0.970 333 T HN 0.134 nan 8.240 nan 0.000 0.475 334 A N 3.254 126.109 122.820 0.058 0.000 1.873 334 A HA 0.055 4.377 4.320 0.004 0.000 0.215 334 A C 2.185 179.824 177.584 0.091 0.000 1.186 334 A CA 1.614 53.706 52.037 0.091 0.000 0.616 334 A CB -0.362 18.700 19.000 0.104 0.000 0.823 334 A HN 0.692 nan 8.150 nan 0.000 0.442 335 K N -1.220 119.214 120.400 0.057 0.000 2.477 335 K HA 0.289 4.611 4.320 0.004 0.000 0.208 335 K C 0.695 177.298 176.600 0.005 0.000 1.117 335 K CA 0.296 56.619 56.287 0.059 0.000 1.039 335 K CB 0.087 32.642 32.500 0.092 0.000 0.937 335 K HN 0.258 nan 8.250 nan 0.000 0.570 336 G N 1.509 110.273 108.800 -0.060 0.000 2.634 336 G HA2 0.012 3.975 3.960 0.004 0.000 0.255 336 G HA3 0.012 3.975 3.960 0.004 0.000 0.255 336 G C 0.020 174.870 174.900 -0.084 0.000 1.205 336 G CA -0.489 44.524 45.100 -0.145 0.000 0.884 336 G HN 0.182 nan 8.290 nan 0.000 0.549 337 K N -0.842 119.477 120.400 -0.136 0.000 2.314 337 K HA 0.080 4.403 4.320 0.004 0.000 0.198 337 K C -0.188 176.106 176.600 -0.510 0.000 1.045 337 K CA 0.497 56.593 56.287 -0.319 0.000 0.988 337 K CB 0.091 32.325 32.500 -0.443 0.000 0.783 337 K HN 0.534 nan 8.250 nan 0.000 0.484 338 Y N 0.490 120.797 120.300 0.011 0.000 2.525 338 Y HA 0.251 4.804 4.550 0.004 0.000 0.365 338 Y C -2.010 173.898 175.900 0.013 0.000 0.929 338 Y CA -2.246 55.862 58.100 0.014 0.000 1.196 338 Y CB 1.008 39.474 38.460 0.010 0.000 1.232 338 Y HN 0.093 nan 8.280 nan 0.000 0.613 339 P HA -0.163 nan 4.420 nan 0.000 0.215 339 P C 0.832 178.185 177.300 0.088 0.000 1.153 339 P CA 1.584 64.731 63.100 0.078 0.000 0.853 339 P CB 0.601 32.330 31.700 0.049 0.000 0.788 340 N N 0.186 118.940 118.700 0.090 0.000 2.142 340 N HA -0.131 4.611 4.740 0.004 0.000 0.186 340 N C 1.749 177.314 175.510 0.091 0.000 1.023 340 N CA 1.252 54.351 53.050 0.081 0.000 0.852 340 N CB -0.734 37.796 38.487 0.071 0.000 0.998 340 N HN 0.207 nan 8.380 nan 0.000 0.424 341 E N 0.505 120.773 120.200 0.113 0.000 2.106 341 E HA -0.064 4.288 4.350 0.004 0.000 0.192 341 E C 1.965 178.628 176.600 0.105 0.000 0.984 341 E CA 0.281 56.733 56.400 0.088 0.000 0.806 341 E CB -0.427 29.311 29.700 0.063 0.000 0.750 341 E HN 0.052 nan 8.360 nan 0.000 0.458 342 V N 0.010 119.997 119.914 0.122 0.000 2.343 342 V HA -0.217 3.906 4.120 0.004 0.000 0.247 342 V C 1.958 178.122 176.094 0.117 0.000 1.051 342 V CA 1.452 63.829 62.300 0.127 0.000 1.036 342 V CB -0.077 31.809 31.823 0.105 0.000 0.654 342 V HN 0.145 nan 8.190 nan 0.000 0.451 343 V N -0.246 119.724 119.914 0.092 0.000 2.358 343 V HA -0.289 3.833 4.120 0.004 0.000 0.246 343 V C 2.439 178.580 176.094 0.078 0.000 1.047 343 V CA 2.356 64.698 62.300 0.071 0.000 1.035 343 V CB -0.784 31.076 31.823 0.061 0.000 0.658 343 V HN 0.596 nan 8.190 nan 0.000 0.452 344 Q N -1.424 118.434 119.800 0.096 0.000 2.124 344 Q HA -0.212 4.130 4.340 0.004 0.000 0.202 344 Q C 2.208 178.301 176.000 0.154 0.000 0.977 344 Q CA 1.891 57.755 55.803 0.101 0.000 0.850 344 Q CB -0.212 28.580 28.738 0.090 0.000 0.901 344 Q HN 0.720 nan 8.270 nan 0.000 0.429 345 Y N 0.613 120.914 120.300 0.002 0.000 2.243 345 Y HA -0.114 4.438 4.550 0.004 0.000 0.293 345 Y C 2.137 178.029 175.900 -0.012 0.000 1.124 345 Y CA 1.171 59.266 58.100 -0.008 0.000 1.159 345 Y CB -0.270 38.181 38.460 -0.015 0.000 1.008 345 Y HN 0.055 nan 8.280 nan 0.000 0.527 346 M N -0.204 119.384 119.600 -0.019 0.000 2.082 346 M HA -0.241 4.242 4.480 0.004 0.000 0.258 346 M C 2.244 178.485 176.300 -0.098 0.000 1.069 346 M CA 2.375 57.614 55.300 -0.100 0.000 1.102 346 M CB -0.314 32.267 32.600 -0.032 0.000 1.336 346 M HN 0.263 nan 8.290 nan 0.000 0.404 347 A N 0.258 123.059 122.820 -0.032 0.000 1.883 347 A HA -0.241 4.081 4.320 0.004 0.000 0.217 347 A C 2.212 179.766 177.584 -0.050 0.000 1.186 347 A CA 2.099 54.120 52.037 -0.027 0.000 0.624 347 A CB -0.876 18.133 19.000 0.015 0.000 0.822 347 A HN 0.655 nan 8.150 nan 0.000 0.444 348 R N -0.363 120.117 120.500 -0.033 0.000 2.096 348 R HA -0.079 4.264 4.340 0.004 0.000 0.235 348 R C 1.932 178.159 176.300 -0.122 0.000 1.127 348 R CA 1.657 57.738 56.100 -0.032 0.000 0.968 348 R CB -0.388 29.963 30.300 0.084 0.000 0.861 348 R HN 0.579 nan 8.270 nan 0.000 0.440 349 I N -0.034 120.388 120.570 -0.246 0.000 2.202 349 I HA -0.350 3.822 4.170 0.004 0.000 0.242 349 I C 2.501 178.491 176.117 -0.212 0.000 1.091 349 I CA 1.000 62.138 61.300 -0.271 0.000 1.368 349 I CB -0.369 37.410 38.000 -0.368 0.000 1.058 349 I HN 0.290 nan 8.210 nan 0.000 0.410 350 C N 0.363 119.547 119.300 -0.193 0.000 2.398 350 C HA -0.191 4.271 4.460 0.004 0.000 0.276 350 C C 2.761 177.640 174.990 -0.185 0.000 1.222 350 C CA 0.697 59.600 59.018 -0.191 0.000 1.746 350 C CB -0.996 26.657 27.740 -0.144 0.000 2.039 350 C HN 0.494 nan 8.230 nan 0.000 0.470 351 L N 1.229 122.367 121.223 -0.141 0.000 2.056 351 L HA -0.073 4.269 4.340 0.004 0.000 0.207 351 L C 2.463 179.264 176.870 -0.115 0.000 1.078 351 L CA 2.154 56.916 54.840 -0.130 0.000 0.749 351 L CB -0.957 41.051 42.059 -0.085 0.000 0.901 351 L HN 0.289 nan 8.230 nan 0.000 0.433 352 E N -0.271 119.871 120.200 -0.097 0.000 2.051 352 E HA -0.185 4.168 4.350 0.004 0.000 0.192 352 E C 2.129 178.690 176.600 -0.065 0.000 0.991 352 E CA 1.580 57.942 56.400 -0.062 0.000 0.799 352 E CB -0.353 29.318 29.700 -0.049 0.000 0.748 352 E HN 0.523 nan 8.360 nan 0.000 0.449 353 A N 0.563 123.280 122.820 -0.173 0.000 1.877 353 A HA -0.275 4.047 4.320 0.004 0.000 0.216 353 A C 2.252 179.705 177.584 -0.218 0.000 1.186 353 A CA 1.902 53.726 52.037 -0.356 0.000 0.620 353 A CB -0.821 17.723 19.000 -0.760 0.000 0.822 353 A HN 0.454 nan 8.150 nan 0.000 0.443 354 Q N -0.091 119.590 119.800 -0.198 0.000 2.096 354 Q HA -0.175 4.167 4.340 0.004 0.000 0.204 354 Q C 2.106 178.088 176.000 -0.031 0.000 0.982 354 Q CA 1.971 57.693 55.803 -0.134 0.000 0.850 354 Q CB -0.177 28.435 28.738 -0.211 0.000 0.901 354 Q HN 0.608 nan 8.270 nan 0.000 0.422 355 S N 0.030 115.718 115.700 -0.020 0.000 2.419 355 S HA -0.076 4.396 4.470 0.004 0.000 0.233 355 S C 1.730 176.423 174.600 0.156 0.000 1.016 355 S CA 0.923 59.149 58.200 0.043 0.000 0.974 355 S CB -0.059 63.150 63.200 0.015 0.000 0.786 355 S HN 0.546 nan 8.310 nan 0.000 0.492 356 A N 0.388 123.335 122.820 0.210 0.000 2.147 356 A HA 0.377 4.700 4.320 0.004 0.000 0.211 356 A C 0.816 178.676 177.584 0.460 0.000 1.160 356 A CA -0.131 52.094 52.037 0.313 0.000 0.781 356 A CB -0.149 19.047 19.000 0.325 0.000 0.842 356 A HN 0.464 nan 8.150 nan 0.000 0.475 357 L N 0.840 122.307 121.223 0.407 0.000 2.367 357 L HA 0.274 4.616 4.340 0.004 0.000 0.275 357 L C -0.327 176.639 176.870 0.161 0.000 1.129 357 L CA -0.587 54.483 54.840 0.384 0.000 0.839 357 L CB 0.532 42.777 42.059 0.311 0.000 1.133 357 L HN 0.221 nan 8.230 nan 0.000 0.453 358 N N 3.152 121.881 118.700 0.049 0.000 2.469 358 N HA 0.070 4.813 4.740 0.004 0.000 0.239 358 N C 0.542 176.158 175.510 0.178 0.000 1.053 358 N CA -0.150 52.794 53.050 -0.177 0.000 0.937 358 N CB 1.002 39.280 38.487 -0.349 0.000 1.163 358 N HN 0.617 nan 8.380 nan 0.000 0.509 359 E N 1.597 121.931 120.200 0.224 0.000 2.160 359 E HA -0.211 4.141 4.350 0.004 0.000 0.195 359 E C 0.825 177.679 176.600 0.423 0.000 0.991 359 E CA 1.122 57.729 56.400 0.346 0.000 0.810 359 E CB -0.307 29.576 29.700 0.305 0.000 0.742 359 E HN 0.675 nan 8.360 nan 0.000 0.466 360 Y N 0.617 121.025 120.300 0.180 0.000 2.256 360 Y HA -0.260 4.294 4.550 0.006 0.000 0.288 360 Y C 1.957 177.898 175.900 0.068 0.000 1.155 360 Y CA 1.069 59.142 58.100 -0.044 0.000 1.203 360 Y CB -0.164 38.145 38.460 -0.252 0.000 0.980 360 Y HN -0.108 nan 8.280 nan 0.000 0.530 361 V N -0.446 119.527 119.914 0.099 0.000 2.287 361 V HA -0.338 3.784 4.120 0.004 0.000 0.248 361 V C 2.112 178.144 176.094 -0.102 0.000 1.053 361 V CA 2.168 64.441 62.300 -0.046 0.000 1.027 361 V CB -0.985 30.802 31.823 -0.061 0.000 0.646 361 V HN 0.320 nan 8.190 nan 0.000 0.447 362 F N -0.527 119.419 119.950 -0.008 0.000 2.075 362 F HA -0.163 4.366 4.527 0.003 0.000 0.297 362 F C 2.217 178.014 175.800 -0.005 0.000 1.113 362 F CA 2.264 60.267 58.000 0.005 0.000 1.218 362 F CB -0.850 38.187 39.000 0.062 0.000 0.984 362 F HN 0.181 nan 8.300 nan 0.000 0.472 363 F N 1.171 121.185 119.950 0.106 0.000 2.065 363 F HA -0.299 4.230 4.527 0.003 0.000 0.298 363 F C 2.331 178.079 175.800 -0.086 0.000 1.112 363 F CA 2.183 60.210 58.000 0.044 0.000 1.212 363 F CB -1.023 37.949 39.000 -0.047 0.000 0.975 363 F HN 0.003 nan 8.300 nan 0.000 0.476 364 N N -0.436 117.914 118.700 -0.584 0.000 2.142 364 N HA -0.163 4.579 4.740 0.004 0.000 0.186 364 N C 1.897 177.161 175.510 -0.409 0.000 1.023 364 N CA 1.405 54.033 53.050 -0.703 0.000 0.852 364 N CB -0.068 38.039 38.487 -0.633 0.000 0.998 364 N HN 0.335 nan 8.380 nan 0.000 0.424 365 S N 0.963 116.498 115.700 -0.274 0.000 2.368 365 S HA -0.043 4.429 4.470 0.004 0.000 0.225 365 S C 2.037 176.541 174.600 -0.160 0.000 1.030 365 S CA 0.712 58.794 58.200 -0.197 0.000 0.999 365 S CB -0.086 62.996 63.200 -0.198 0.000 0.844 365 S HN 0.294 nan 8.310 nan 0.000 0.459 366 I N 1.148 121.633 120.570 -0.140 0.000 2.286 366 I HA -0.136 4.037 4.170 0.004 0.000 0.245 366 I C 2.583 178.663 176.117 -0.061 0.000 1.104 366 I CA 0.974 62.214 61.300 -0.100 0.000 1.397 366 I CB -0.198 37.732 38.000 -0.118 0.000 1.072 366 I HN 0.136 nan 8.210 nan 0.000 0.417 367 K N 1.193 121.514 120.400 -0.132 0.000 2.020 367 K HA -0.244 4.078 4.320 0.004 0.000 0.212 367 K C 2.080 178.600 176.600 -0.133 0.000 1.050 367 K CA 1.676 57.862 56.287 -0.168 0.000 0.929 367 K CB -0.257 31.892 32.500 -0.586 0.000 0.714 367 K HN 0.276 nan 8.250 nan 0.000 0.443 368 K N 0.505 120.803 120.400 -0.171 0.000 2.218 368 K HA -0.134 4.188 4.320 0.004 0.000 0.205 368 K C 1.998 178.558 176.600 -0.067 0.000 1.046 368 K CA 1.004 57.221 56.287 -0.116 0.000 0.933 368 K CB -0.077 32.351 32.500 -0.120 0.000 0.728 368 K HN 0.172 nan 8.250 nan 0.000 0.454 369 L N 0.587 121.778 121.223 -0.054 0.000 2.529 369 L HA -0.003 4.339 4.340 0.004 0.000 0.223 369 L C 0.490 177.367 176.870 0.011 0.000 1.113 369 L CA -0.036 54.789 54.840 -0.024 0.000 0.861 369 L CB 0.087 42.125 42.059 -0.034 0.000 1.012 369 L HN 0.043 nan 8.230 nan 0.000 0.461 370 Q N 0.854 120.668 119.800 0.023 0.000 2.289 370 Q HA 0.011 4.354 4.340 0.004 0.000 0.273 370 Q C -0.253 175.778 176.000 0.051 0.000 1.029 370 Q CA 0.259 56.096 55.803 0.056 0.000 0.896 370 Q CB 0.529 29.309 28.738 0.071 0.000 1.182 370 Q HN 0.246 nan 8.270 nan 0.000 0.385 371 H N 1.364 120.434 119.070 -0.000 0.000 2.707 371 H HA 0.366 4.925 4.556 0.004 0.000 0.359 371 H C -0.854 174.472 175.328 -0.004 0.000 1.113 371 H CA -0.080 55.964 56.048 -0.006 0.000 1.422 371 H CB 0.454 30.211 29.762 -0.008 0.000 1.443 371 H HN 0.520 nan 8.280 nan 0.000 0.591 372 I N 6.308 126.532 120.570 -0.576 0.000 2.433 372 I HA 0.270 4.443 4.170 0.004 0.000 0.292 372 I C -1.987 173.763 176.117 -0.611 0.000 1.001 372 I CA -2.167 58.815 61.300 -0.531 0.000 1.119 372 I CB 1.944 39.822 38.000 -0.202 0.000 1.289 372 I HN 0.705 nan 8.210 nan 0.000 0.438 373 P HA 0.225 nan 4.420 nan 0.000 0.276 373 P C -0.796 176.295 177.300 -0.348 0.000 1.230 373 P CA -0.309 62.611 63.100 -0.300 0.000 0.776 373 P CB 0.717 32.347 31.700 -0.116 0.000 0.888 374 M N 1.393 120.876 119.600 -0.196 0.000 2.241 374 M HA 0.147 4.629 4.480 0.004 0.000 0.335 374 M C 1.153 177.432 176.300 -0.036 0.000 1.122 374 M CA -0.120 55.124 55.300 -0.093 0.000 1.164 374 M CB 0.508 33.077 32.600 -0.052 0.000 1.459 374 M HN 0.403 nan 8.290 nan 0.000 0.461 375 S N 1.248 116.947 115.700 -0.001 0.000 2.603 375 S HA 0.400 4.872 4.470 0.004 0.000 0.268 375 S C 1.036 175.648 174.600 0.020 0.000 1.317 375 S CA -0.406 57.794 58.200 0.000 0.000 1.012 375 S CB 1.163 64.349 63.200 -0.024 0.000 0.926 375 S HN 0.759 nan 8.310 nan 0.000 0.539 376 A N 1.676 124.525 122.820 0.049 0.000 1.917 376 A HA -0.208 4.115 4.320 0.004 0.000 0.219 376 A C 1.894 179.581 177.584 0.172 0.000 1.182 376 A CA 1.986 54.093 52.037 0.117 0.000 0.633 376 A CB -1.269 17.849 19.000 0.197 0.000 0.819 376 A HN 0.999 nan 8.150 nan 0.000 0.448 377 D N -0.261 120.258 120.400 0.199 0.000 2.097 377 D HA -0.189 4.453 4.640 0.004 0.000 0.195 377 D C 1.667 178.053 176.300 0.144 0.000 0.989 377 D CA 1.602 55.753 54.000 0.252 0.000 0.827 377 D CB -0.836 40.027 40.800 0.105 0.000 0.966 377 D HN 0.437 nan 8.370 nan 0.000 0.456 378 E N 0.922 121.181 120.200 0.098 0.000 2.058 378 E HA -0.089 4.263 4.350 0.004 0.000 0.194 378 E C 2.138 178.758 176.600 0.033 0.000 0.997 378 E CA 1.829 58.297 56.400 0.114 0.000 0.801 378 E CB -0.605 29.156 29.700 0.102 0.000 0.746 378 E HN 0.343 nan 8.360 nan 0.000 0.450 379 A N -0.207 122.623 122.820 0.016 0.000 1.902 379 A HA -0.146 4.176 4.320 0.004 0.000 0.217 379 A C 2.495 180.058 177.584 -0.035 0.000 1.181 379 A CA 1.634 53.657 52.037 -0.024 0.000 0.623 379 A CB -0.735 18.259 19.000 -0.011 0.000 0.818 379 A HN 0.198 nan 8.150 nan 0.000 0.443 380 V N -1.020 118.895 119.914 0.003 0.000 2.358 380 V HA -0.289 3.833 4.120 0.004 0.000 0.246 380 V C 2.632 178.709 176.094 -0.028 0.000 1.047 380 V CA 2.032 64.325 62.300 -0.012 0.000 1.035 380 V CB -0.891 30.934 31.823 0.004 0.000 0.658 380 V HN 0.719 nan 8.190 nan 0.000 0.452 381 C N 0.352 119.651 119.300 -0.002 0.000 2.466 381 C HA -0.089 4.373 4.460 0.004 0.000 0.278 381 C C 3.252 178.156 174.990 -0.142 0.000 1.288 381 C CA 1.220 60.243 59.018 0.008 0.000 1.722 381 C CB -0.930 26.898 27.740 0.146 0.000 2.017 381 C HN 0.761 nan 8.230 nan 0.000 0.488 382 S N 0.760 116.210 115.700 -0.418 0.000 2.368 382 S HA -0.142 4.330 4.470 0.004 0.000 0.224 382 S C 1.782 176.294 174.600 -0.147 0.000 1.029 382 S CA 1.884 59.686 58.200 -0.663 0.000 0.988 382 S CB -0.677 61.944 63.200 -0.966 0.000 0.838 382 S HN 0.552 nan 8.310 nan 0.000 0.462 383 S N 2.461 118.101 115.700 -0.100 0.000 2.359 383 S HA -0.017 4.456 4.470 0.004 0.000 0.224 383 S C 2.342 176.915 174.600 -0.045 0.000 1.035 383 S CA 1.289 59.468 58.200 -0.036 0.000 1.018 383 S CB -0.937 62.238 63.200 -0.043 0.000 0.876 383 S HN 0.812 nan 8.310 nan 0.000 0.448 384 A N 0.853 123.635 122.820 -0.063 0.000 1.898 384 A HA -0.029 4.293 4.320 0.004 0.000 0.216 384 A C 2.337 179.870 177.584 -0.085 0.000 1.181 384 A CA 1.437 53.434 52.037 -0.067 0.000 0.620 384 A CB -0.825 18.142 19.000 -0.055 0.000 0.819 384 A HN 0.349 nan 8.150 nan 0.000 0.442 385 V N 1.136 120.998 119.914 -0.086 0.000 2.343 385 V HA -0.277 3.846 4.120 0.004 0.000 0.247 385 V C 2.474 178.405 176.094 -0.272 0.000 1.051 385 V CA 2.083 64.290 62.300 -0.156 0.000 1.036 385 V CB -0.997 30.789 31.823 -0.061 0.000 0.654 385 V HN 0.748 nan 8.190 nan 0.000 0.451 386 N N 0.156 118.716 118.700 -0.234 0.000 2.094 386 N HA -0.195 4.547 4.740 0.004 0.000 0.191 386 N C 1.942 177.446 175.510 -0.011 0.000 1.023 386 N CA 1.910 54.901 53.050 -0.098 0.000 0.857 386 N CB -0.000 38.584 38.487 0.163 0.000 1.013 386 N HN 0.450 nan 8.380 nan 0.000 0.426 387 S N 0.089 115.761 115.700 -0.047 0.000 2.382 387 S HA -0.068 4.404 4.470 0.004 0.000 0.228 387 S C 2.091 176.641 174.600 -0.083 0.000 1.027 387 S CA 0.668 58.831 58.200 -0.061 0.000 0.991 387 S CB -0.167 62.982 63.200 -0.085 0.000 0.823 387 S HN 0.184 nan 8.310 nan 0.000 0.469 388 V N 0.502 120.336 119.914 -0.134 0.000 2.287 388 V HA -0.208 3.915 4.120 0.004 0.000 0.248 388 V C 1.906 177.872 176.094 -0.213 0.000 1.053 388 V CA 1.723 63.901 62.300 -0.203 0.000 1.027 388 V CB -0.756 30.874 31.823 -0.323 0.000 0.646 388 V HN 0.492 nan 8.190 nan 0.000 0.447 389 Y N 0.422 120.659 120.300 -0.105 0.000 2.200 389 Y HA -0.151 4.401 4.550 0.003 0.000 0.290 389 Y C 2.580 178.453 175.900 -0.045 0.000 1.137 389 Y CA 1.649 59.708 58.100 -0.068 0.000 1.163 389 Y CB -0.250 38.187 38.460 -0.040 0.000 0.988 389 Y HN 0.306 nan 8.280 nan 0.000 0.518 390 E N -0.978 119.288 120.200 0.110 0.000 2.158 390 E HA -0.117 4.235 4.350 0.004 0.000 0.191 390 E C 1.737 178.361 176.600 0.040 0.000 0.982 390 E CA 1.536 57.976 56.400 0.066 0.000 0.823 390 E CB -0.070 29.662 29.700 0.053 0.000 0.766 390 E HN 0.480 nan 8.360 nan 0.000 0.468 391 T N -2.103 112.464 114.554 0.021 0.000 3.069 391 T HA 0.157 4.510 4.350 0.004 0.000 0.252 391 T C 0.392 175.169 174.700 0.129 0.000 1.053 391 T CA -0.360 61.778 62.100 0.064 0.000 0.964 391 T CB -0.010 68.827 68.868 -0.052 0.000 1.005 391 T HN -0.035 nan 8.240 nan 0.000 0.532 392 K N 1.200 121.633 120.400 0.056 0.000 3.156 392 K HA -0.137 4.185 4.320 0.004 0.000 0.266 392 K C 0.392 177.017 176.600 0.040 0.000 0.966 392 K CA 0.103 56.407 56.287 0.029 0.000 0.719 392 K CB -2.153 30.373 32.500 0.042 0.000 1.333 392 K HN 0.743 nan 8.250 nan 0.000 0.468 393 A N 1.102 123.937 122.820 0.026 0.000 2.425 393 A HA 0.118 4.440 4.320 0.004 0.000 0.242 393 A C 1.085 178.655 177.584 -0.023 0.000 1.077 393 A CA 0.080 52.146 52.037 0.049 0.000 0.781 393 A CB 0.357 19.366 19.000 0.015 0.000 1.020 393 A HN 0.306 nan 8.150 nan 0.000 0.494 394 K N -0.032 120.366 120.400 -0.003 0.000 2.358 394 K HA 0.436 4.758 4.320 0.004 0.000 0.200 394 K C 0.070 176.632 176.600 -0.063 0.000 1.030 394 K CA 0.953 57.222 56.287 -0.029 0.000 1.097 394 K CB 0.545 33.051 32.500 0.010 0.000 0.862 394 K HN 0.836 nan 8.250 nan 0.000 0.534 395 A N 0.892 123.681 122.820 -0.052 0.000 2.608 395 A HA 0.719 5.041 4.320 0.004 0.000 0.292 395 A C -1.314 176.238 177.584 -0.053 0.000 1.066 395 A CA -0.750 51.245 52.037 -0.069 0.000 0.676 395 A CB 1.234 20.251 19.000 0.028 0.000 1.277 395 A HN 0.054 nan 8.150 nan 0.000 0.413 396 M N 1.069 120.631 119.600 -0.063 0.000 2.528 396 M HA 0.587 5.070 4.480 0.004 0.000 0.321 396 M C -1.161 175.137 176.300 -0.003 0.000 1.153 396 M CA -0.921 54.356 55.300 -0.037 0.000 0.951 396 M CB 2.125 34.693 32.600 -0.054 0.000 1.705 396 M HN 0.354 nan 8.290 nan 0.000 0.451 397 V N 3.142 123.062 119.914 0.009 0.000 2.444 397 V HA 0.469 4.591 4.120 0.004 0.000 0.294 397 V C -0.734 175.370 176.094 0.016 0.000 1.022 397 V CA -0.679 61.633 62.300 0.021 0.000 0.850 397 V CB 2.043 33.884 31.823 0.031 0.000 0.992 397 V HN 0.638 nan 8.190 nan 0.000 0.426 398 V N 6.476 126.398 119.914 0.013 0.000 2.407 398 V HA 0.422 4.545 4.120 0.004 0.000 0.291 398 V C -0.437 175.668 176.094 0.018 0.000 1.018 398 V CA -0.660 61.652 62.300 0.021 0.000 0.842 398 V CB 1.580 33.416 31.823 0.022 0.000 0.996 398 V HN 0.585 nan 8.190 nan 0.000 0.426 399 L N 4.350 125.591 121.223 0.031 0.000 2.342 399 L HA 0.516 4.858 4.340 0.004 0.000 0.285 399 L C 0.475 177.361 176.870 0.027 0.000 1.095 399 L CA 0.825 55.671 54.840 0.010 0.000 0.843 399 L CB 1.005 43.059 42.059 -0.008 0.000 1.201 399 L HN 0.703 nan 8.230 nan 0.000 0.445 400 S N 2.496 118.212 115.700 0.026 0.000 2.677 400 S HA 0.436 4.908 4.470 0.004 0.000 0.283 400 S C 0.642 175.271 174.600 0.049 0.000 1.159 400 S CA -0.675 57.550 58.200 0.042 0.000 1.001 400 S CB 0.626 63.854 63.200 0.046 0.000 1.032 400 S HN 0.583 nan 8.310 nan 0.000 0.487 401 N N 2.102 120.834 118.700 0.053 0.000 2.251 401 N HA -0.042 4.700 4.740 0.004 0.000 0.181 401 N C 1.876 177.425 175.510 0.066 0.000 1.019 401 N CA 1.867 54.957 53.050 0.066 0.000 0.862 401 N CB -0.316 38.209 38.487 0.063 0.000 0.992 401 N HN 0.806 nan 8.380 nan 0.000 0.429 402 T N -3.422 111.166 114.554 0.057 0.000 3.081 402 T HA 0.291 4.644 4.350 0.004 0.000 0.255 402 T C 1.412 176.139 174.700 0.045 0.000 1.113 402 T CA 0.950 63.079 62.100 0.049 0.000 1.082 402 T CB 0.351 69.247 68.868 0.047 0.000 0.939 402 T HN 0.287 nan 8.240 nan 0.000 0.506 403 G N 1.604 110.433 108.800 0.048 0.000 2.213 403 G HA2 -0.338 3.624 3.960 0.004 0.000 0.236 403 G HA3 -0.338 3.624 3.960 0.004 0.000 0.236 403 G C 0.942 175.871 174.900 0.047 0.000 0.991 403 G CA 0.568 45.694 45.100 0.043 0.000 0.629 403 G HN 0.610 nan 8.290 nan 0.000 0.517 404 R N 1.371 121.903 120.500 0.054 0.000 2.094 404 R HA -0.158 4.184 4.340 0.004 0.000 0.239 404 R C 3.004 179.348 176.300 0.074 0.000 1.137 404 R CA 3.012 59.147 56.100 0.059 0.000 0.943 404 R CB -0.413 29.928 30.300 0.067 0.000 0.850 404 R HN 0.703 nan 8.270 nan 0.000 0.433 405 S N -0.120 115.633 115.700 0.088 0.000 2.402 405 S HA -0.026 4.446 4.470 0.004 0.000 0.229 405 S C 2.151 176.799 174.600 0.080 0.000 1.021 405 S CA 0.751 59.010 58.200 0.099 0.000 0.974 405 S CB -0.208 63.053 63.200 0.101 0.000 0.800 405 S HN 0.484 nan 8.310 nan 0.000 0.484 406 A N 2.444 125.300 122.820 0.061 0.000 1.902 406 A HA -0.050 4.273 4.320 0.004 0.000 0.217 406 A C 2.391 180.005 177.584 0.050 0.000 1.181 406 A CA 1.350 53.416 52.037 0.048 0.000 0.623 406 A CB -0.565 18.456 19.000 0.034 0.000 0.818 406 A HN 0.516 nan 8.150 nan 0.000 0.443 407 R N -1.455 119.074 120.500 0.048 0.000 2.092 407 R HA -0.031 4.311 4.340 0.004 0.000 0.231 407 R C 2.041 178.371 176.300 0.050 0.000 1.119 407 R CA 1.199 57.322 56.100 0.039 0.000 0.970 407 R CB -0.423 29.895 30.300 0.029 0.000 0.864 407 R HN 0.456 nan 8.270 nan 0.000 0.440 408 L N 0.473 121.743 121.223 0.078 0.000 2.083 408 L HA -0.135 4.208 4.340 0.004 0.000 0.209 408 L C 2.030 179.023 176.870 0.206 0.000 1.083 408 L CA 1.458 56.371 54.840 0.123 0.000 0.752 408 L CB -0.153 41.996 42.059 0.149 0.000 0.899 408 L HN -0.074 nan 8.230 nan 0.000 0.433 409 V N -0.587 119.430 119.914 0.170 0.000 2.379 409 V HA -0.215 3.908 4.120 0.004 0.000 0.245 409 V C 2.669 178.865 176.094 0.171 0.000 1.044 409 V CA 1.435 63.850 62.300 0.191 0.000 1.036 409 V CB -1.028 30.856 31.823 0.102 0.000 0.664 409 V HN 0.546 nan 8.190 nan 0.000 0.453 410 A N -0.025 122.852 122.820 0.095 0.000 1.972 410 A HA -0.253 4.069 4.320 0.004 0.000 0.219 410 A C 2.292 179.902 177.584 0.043 0.000 1.169 410 A CA 2.022 54.094 52.037 0.058 0.000 0.635 410 A CB -0.501 18.515 19.000 0.028 0.000 0.810 410 A HN 0.560 nan 8.150 nan 0.000 0.446 411 K N -1.428 118.979 120.400 0.013 0.000 2.113 411 K HA -0.212 4.110 4.320 0.004 0.000 0.208 411 K C 1.277 177.802 176.600 -0.125 0.000 1.047 411 K CA 1.926 58.149 56.287 -0.106 0.000 0.928 411 K CB -0.352 32.008 32.500 -0.233 0.000 0.716 411 K HN 0.536 nan 8.250 nan 0.000 0.446 412 Y N 0.774 121.165 120.300 0.153 0.000 2.529 412 Y HA 0.178 4.730 4.550 0.004 0.000 0.290 412 Y C -0.102 175.987 175.900 0.315 0.000 1.177 412 Y CA 0.149 58.417 58.100 0.280 0.000 1.305 412 Y CB 0.368 39.042 38.460 0.357 0.000 1.047 412 Y HN -0.016 nan 8.280 nan 0.000 0.522 413 R N -0.216 120.444 120.500 0.267 0.000 3.084 413 R HA -0.143 4.200 4.340 0.004 0.000 0.258 413 R C -2.987 173.462 176.300 0.249 0.000 0.914 413 R CA 0.231 56.448 56.100 0.195 0.000 0.646 413 R CB -1.953 28.447 30.300 0.165 0.000 1.330 413 R HN 0.254 nan 8.270 nan 0.000 0.465 414 P HA 0.008 nan 4.420 nan 0.000 0.272 414 P C 0.255 177.510 177.300 -0.075 0.000 1.230 414 P CA -0.198 62.856 63.100 -0.077 0.000 0.788 414 P CB 0.418 32.022 31.700 -0.160 0.000 0.949 415 N N 0.295 118.817 118.700 -0.296 0.000 2.466 415 N HA 0.086 4.828 4.740 0.004 0.000 0.251 415 N C -0.265 175.216 175.510 -0.048 0.000 1.164 415 N CA -0.514 52.501 53.050 -0.059 0.000 0.888 415 N CB -1.346 37.156 38.487 0.024 0.000 1.177 415 N HN 0.464 nan 8.380 nan 0.000 0.498 416 C N -3.268 115.957 119.300 -0.126 0.000 3.173 416 C HA 0.726 5.189 4.460 0.004 0.000 0.310 416 C C -3.022 171.652 174.990 -0.527 0.000 1.306 416 C CA -1.938 56.915 59.018 -0.275 0.000 1.426 416 C CB 1.348 28.940 27.740 -0.246 0.000 1.800 416 C HN 0.052 nan 8.230 nan 0.000 0.470 417 P HA 0.356 nan 4.420 nan 0.000 0.268 417 P C -0.819 176.239 177.300 -0.403 0.000 1.208 417 P CA 0.334 62.855 63.100 -0.966 0.000 0.777 417 P CB 0.257 31.112 31.700 -1.409 0.000 0.875 418 I N 1.686 122.117 120.570 -0.231 0.000 2.389 418 I HA 0.232 4.405 4.170 0.004 0.000 0.288 418 I C -0.466 175.637 176.117 -0.022 0.000 0.999 418 I CA -0.933 60.313 61.300 -0.091 0.000 1.129 418 I CB 1.757 39.728 38.000 -0.048 0.000 1.288 418 I HN -0.058 nan 8.210 nan 0.000 0.444 419 V N 5.836 125.760 119.914 0.018 0.000 2.350 419 V HA 0.180 4.302 4.120 0.004 0.000 0.276 419 V C -0.086 175.997 176.094 -0.018 0.000 1.028 419 V CA -0.547 61.770 62.300 0.029 0.000 0.860 419 V CB 1.431 33.329 31.823 0.125 0.000 0.990 419 V HN 0.860 nan 8.190 nan 0.000 0.453 420 C N 7.162 126.433 119.300 -0.049 0.000 2.285 420 C HA 0.685 5.148 4.460 0.004 0.000 0.335 420 C C 0.091 175.051 174.990 -0.049 0.000 1.267 420 C CA -0.297 58.702 59.018 -0.031 0.000 1.762 420 C CB 0.020 27.753 27.740 -0.011 0.000 2.365 420 C HN 0.692 nan 8.230 nan 0.000 0.527 421 V N 6.687 126.584 119.914 -0.028 0.000 2.370 421 V HA 0.614 4.737 4.120 0.004 0.000 0.279 421 V C 0.480 176.580 176.094 0.011 0.000 1.029 421 V CA 0.042 62.329 62.300 -0.022 0.000 0.870 421 V CB 1.361 33.151 31.823 -0.055 0.000 0.984 421 V HN 0.985 nan 8.190 nan 0.000 0.451 422 T N 1.936 116.532 114.554 0.070 0.000 2.903 422 T HA 0.408 4.761 4.350 0.004 0.000 0.299 422 T C 0.794 175.613 174.700 0.199 0.000 1.093 422 T CA 0.271 62.441 62.100 0.117 0.000 1.002 422 T CB 1.951 70.891 68.868 0.121 0.000 1.127 422 T HN 0.839 nan 8.240 nan 0.000 0.488 423 T N 0.923 115.594 114.554 0.194 0.000 3.086 423 T HA 0.363 4.715 4.350 0.004 0.000 0.250 423 T C 0.570 175.517 174.700 0.413 0.000 1.074 423 T CA -0.127 62.105 62.100 0.221 0.000 0.988 423 T CB -0.076 68.900 68.868 0.180 0.000 0.988 423 T HN 0.465 nan 8.240 nan 0.000 0.530 424 R N 0.459 121.171 120.500 0.354 0.000 2.393 424 R HA 0.554 4.896 4.340 0.004 0.000 0.315 424 R C 0.704 177.066 176.300 0.104 0.000 0.952 424 R CA -0.563 55.678 56.100 0.235 0.000 0.842 424 R CB 1.545 31.914 30.300 0.115 0.000 1.163 424 R HN 0.071 nan 8.270 nan 0.000 0.450 425 L N 1.971 123.077 121.223 -0.195 0.000 2.127 425 L HA -0.269 4.073 4.340 0.004 0.000 0.211 425 L C 2.496 179.271 176.870 -0.157 0.000 1.089 425 L CA 1.588 56.202 54.840 -0.377 0.000 0.757 425 L CB -0.165 41.553 42.059 -0.569 0.000 0.899 425 L HN 0.713 nan 8.230 nan 0.000 0.434 426 Q N -0.614 119.130 119.800 -0.094 0.000 2.170 426 Q HA -0.192 4.150 4.340 0.004 0.000 0.203 426 Q C 1.969 177.952 176.000 -0.029 0.000 0.976 426 Q CA 2.000 57.767 55.803 -0.059 0.000 0.858 426 Q CB 0.078 28.789 28.738 -0.045 0.000 0.907 426 Q HN 0.405 nan 8.270 nan 0.000 0.433 427 T N -0.342 114.211 114.554 -0.001 0.000 2.746 427 T HA -0.171 4.181 4.350 0.004 0.000 0.267 427 T C 1.892 176.599 174.700 0.012 0.000 1.039 427 T CA 1.230 63.342 62.100 0.019 0.000 1.142 427 T CB -0.498 68.399 68.868 0.049 0.000 0.866 427 T HN 0.432 nan 8.240 nan 0.000 0.444 428 C N 1.421 120.724 119.300 0.005 0.000 2.398 428 C HA -0.093 4.369 4.460 0.004 0.000 0.276 428 C C 2.901 177.882 174.990 -0.015 0.000 1.222 428 C CA 0.689 59.703 59.018 -0.006 0.000 1.746 428 C CB -1.006 26.718 27.740 -0.026 0.000 2.039 428 C HN 0.546 nan 8.230 nan 0.000 0.470 429 R N 0.148 120.629 120.500 -0.032 0.000 2.066 429 R HA -0.127 4.215 4.340 0.004 0.000 0.232 429 R C 2.329 178.624 176.300 -0.009 0.000 1.131 429 R CA 1.318 57.402 56.100 -0.027 0.000 0.955 429 R CB -0.401 29.870 30.300 -0.048 0.000 0.851 429 R HN 0.674 nan 8.270 nan 0.000 0.432 430 Q N 0.514 120.310 119.800 -0.007 0.000 2.167 430 Q HA -0.050 4.292 4.340 0.004 0.000 0.202 430 Q C 2.012 178.024 176.000 0.020 0.000 0.970 430 Q CA 0.861 56.669 55.803 0.007 0.000 0.855 430 Q CB 0.030 28.771 28.738 0.004 0.000 0.911 430 Q HN 0.339 nan 8.270 nan 0.000 0.438 431 L N 1.042 122.276 121.223 0.017 0.000 2.549 431 L HA -0.116 4.227 4.340 0.004 0.000 0.229 431 L C 1.192 178.078 176.870 0.026 0.000 1.158 431 L CA 0.092 54.945 54.840 0.021 0.000 0.842 431 L CB -0.249 41.821 42.059 0.018 0.000 0.952 431 L HN 0.209 nan 8.230 nan 0.000 0.452 432 N N 0.722 119.439 118.700 0.028 0.000 2.573 432 N HA -0.092 4.650 4.740 0.004 0.000 0.187 432 N C 1.458 176.995 175.510 0.045 0.000 1.107 432 N CA 0.905 53.977 53.050 0.037 0.000 0.918 432 N CB -0.057 38.451 38.487 0.036 0.000 0.966 432 N HN 0.562 nan 8.380 nan 0.000 0.448 433 I N -3.690 116.908 120.570 0.047 0.000 3.904 433 I HA 0.260 4.432 4.170 0.004 0.000 0.333 433 I C -0.392 175.740 176.117 0.024 0.000 1.361 433 I CA -0.058 61.270 61.300 0.047 0.000 1.116 433 I CB 0.126 38.172 38.000 0.076 0.000 1.028 433 I HN -0.304 nan 8.210 nan 0.000 0.398 434 T N 2.708 117.275 114.554 0.022 0.000 2.770 434 T HA 0.369 4.721 4.350 0.004 0.000 0.283 434 T C -0.208 174.499 174.700 0.012 0.000 0.988 434 T CA -0.481 61.626 62.100 0.012 0.000 0.957 434 T CB 1.398 70.276 68.868 0.016 0.000 0.930 434 T HN 0.390 nan 8.240 nan 0.000 0.443 435 Q N 1.777 121.575 119.800 -0.003 0.000 2.392 435 Q HA 0.492 4.835 4.340 0.004 0.000 0.262 435 Q C 1.185 177.196 176.000 0.019 0.000 1.003 435 Q CA 0.461 56.263 55.803 -0.002 0.000 0.888 435 Q CB -0.080 28.634 28.738 -0.040 0.000 1.260 435 Q HN 0.838 nan 8.270 nan 0.000 0.435 436 G N 0.087 108.920 108.800 0.056 0.000 2.179 436 G HA2 -0.204 3.758 3.960 0.004 0.000 0.260 436 G HA3 -0.204 3.758 3.960 0.004 0.000 0.260 436 G C -0.276 174.640 174.900 0.026 0.000 0.977 436 G CA 0.042 45.191 45.100 0.082 0.000 0.641 436 G HN 0.724 nan 8.290 nan 0.000 0.533 437 V N 0.335 120.270 119.914 0.035 0.000 2.555 437 V HA 0.674 4.796 4.120 0.004 0.000 0.302 437 V C -0.033 176.089 176.094 0.047 0.000 1.038 437 V CA -0.771 61.542 62.300 0.023 0.000 0.887 437 V CB 1.860 33.694 31.823 0.017 0.000 0.991 437 V HN 0.359 nan 8.190 nan 0.000 0.434 438 E N 1.723 121.951 120.200 0.047 0.000 2.238 438 E HA 0.624 4.976 4.350 0.004 0.000 0.267 438 E C -1.115 175.419 176.600 -0.111 0.000 0.887 438 E CA -0.546 55.876 56.400 0.037 0.000 0.769 438 E CB 2.234 32.058 29.700 0.207 0.000 1.187 438 E HN 0.631 nan 8.360 nan 0.000 0.416 439 S N 1.227 116.844 115.700 -0.139 0.000 2.475 439 S HA 0.449 4.921 4.470 0.004 0.000 0.298 439 S C -0.603 173.839 174.600 -0.263 0.000 1.119 439 S CA -0.742 57.364 58.200 -0.158 0.000 1.085 439 S CB 1.357 64.530 63.200 -0.045 0.000 1.028 439 S HN 0.223 nan 8.310 nan 0.000 0.489 440 V N 3.907 123.681 119.914 -0.234 0.000 2.417 440 V HA 0.438 4.561 4.120 0.004 0.000 0.291 440 V C -0.677 175.465 176.094 0.079 0.000 1.024 440 V CA -0.782 61.426 62.300 -0.153 0.000 0.861 440 V CB 1.135 32.828 31.823 -0.217 0.000 0.985 440 V HN 0.827 nan 8.190 nan 0.000 0.436 441 F N 5.948 125.888 119.950 -0.017 0.000 2.411 441 F HA 0.588 5.117 4.527 0.004 0.000 0.350 441 F C -0.757 175.105 175.800 0.103 0.000 1.114 441 F CA -1.351 56.669 58.000 0.034 0.000 1.135 441 F CB 0.882 39.884 39.000 0.003 0.000 1.120 441 F HN 0.419 nan 8.300 nan 0.000 0.495 442 F N 6.552 126.123 119.950 -0.630 0.000 2.375 442 F HA 0.269 4.798 4.527 0.004 0.000 0.361 442 F C -0.186 175.032 175.800 -0.970 0.000 1.117 442 F CA -0.816 56.806 58.000 -0.631 0.000 1.037 442 F CB 0.346 39.180 39.000 -0.277 0.000 1.192 442 F HN 0.389 nan 8.300 nan 0.000 0.452 443 D N 5.186 124.780 120.400 -1.342 0.000 2.383 443 D HA 0.210 4.852 4.640 0.004 0.000 0.245 443 D C 0.957 176.864 176.300 -0.655 0.000 1.263 443 D CA 0.368 53.827 54.000 -0.902 0.000 0.936 443 D CB 1.354 41.819 40.800 -0.558 0.000 1.053 443 D HN 0.719 nan 8.370 nan 0.000 0.507 444 A N 3.802 126.426 122.820 -0.325 0.000 1.969 444 A HA -0.153 4.169 4.320 0.004 0.000 0.218 444 A C 1.765 179.181 177.584 -0.281 0.000 1.169 444 A CA 0.946 52.876 52.037 -0.178 0.000 0.635 444 A CB 0.053 19.084 19.000 0.051 0.000 0.810 444 A HN 0.447 nan 8.150 nan 0.000 0.445 445 D N -0.617 119.662 120.400 -0.202 0.000 2.219 445 D HA -0.115 4.527 4.640 0.004 0.000 0.205 445 D C 1.859 178.054 176.300 -0.175 0.000 0.970 445 D CA 1.423 55.323 54.000 -0.167 0.000 0.851 445 D CB -0.031 40.727 40.800 -0.071 0.000 0.943 445 D HN 0.653 nan 8.370 nan 0.000 0.488 446 K N 0.065 120.337 120.400 -0.213 0.000 2.166 446 K HA 0.077 4.399 4.320 0.004 0.000 0.201 446 K C 1.693 178.143 176.600 -0.250 0.000 1.052 446 K CA 0.345 56.509 56.287 -0.206 0.000 0.969 446 K CB 0.334 32.713 32.500 -0.202 0.000 0.761 446 K HN 0.053 nan 8.250 nan 0.000 0.459 447 L N -0.144 120.867 121.223 -0.352 0.000 2.731 447 L HA 0.373 4.715 4.340 0.004 0.000 0.240 447 L C 0.406 177.137 176.870 -0.232 0.000 1.120 447 L CA -0.054 54.572 54.840 -0.356 0.000 0.913 447 L CB 1.208 42.890 42.059 -0.629 0.000 1.213 447 L HN 0.376 nan 8.230 nan 0.000 0.515 448 G N -0.726 107.946 108.800 -0.214 0.000 2.612 448 G HA2 -0.181 3.781 3.960 0.004 0.000 0.686 448 G HA3 -0.181 3.781 3.960 0.004 0.000 0.686 448 G C -0.216 174.647 174.900 -0.061 0.000 1.274 448 G CA -0.682 44.323 45.100 -0.159 0.000 0.849 448 G HN 0.081 nan 8.290 nan 0.000 0.595 449 H N 0.348 119.453 119.070 0.059 0.000 2.551 449 H HA 0.072 4.630 4.556 0.004 0.000 0.266 449 H C 1.538 176.895 175.328 0.049 0.000 0.977 449 H CA 1.345 57.432 56.048 0.065 0.000 1.163 449 H CB 0.134 29.913 29.762 0.027 0.000 1.381 449 H HN 0.800 nan 8.280 nan 0.000 0.581 450 D N 1.555 122.045 120.400 0.151 0.000 2.697 450 D HA -0.199 4.443 4.640 0.004 0.000 0.235 450 D C 1.339 177.645 176.300 0.010 0.000 1.167 450 D CA 0.892 54.939 54.000 0.079 0.000 0.656 450 D CB -0.823 39.942 40.800 -0.059 0.000 1.025 450 D HN 0.753 nan 8.370 nan 0.000 0.419 451 E N -1.107 119.116 120.200 0.037 0.000 2.204 451 E HA -0.111 4.242 4.350 0.004 0.000 0.195 451 E C 2.022 178.591 176.600 -0.052 0.000 0.990 451 E CA 1.143 57.538 56.400 -0.008 0.000 0.821 451 E CB -0.323 29.384 29.700 0.010 0.000 0.750 451 E HN 0.410 nan 8.360 nan 0.000 0.477 452 G N 0.294 109.070 108.800 -0.040 0.000 2.813 452 G HA2 -0.074 3.888 3.960 0.004 0.000 0.209 452 G HA3 -0.074 3.888 3.960 0.004 0.000 0.209 452 G C 0.500 175.311 174.900 -0.148 0.000 1.150 452 G CA 0.200 45.257 45.100 -0.072 0.000 0.785 452 G HN 0.171 nan 8.290 nan 0.000 0.535 453 K N -0.971 119.320 120.400 -0.182 0.000 3.584 453 K HA -0.217 4.105 4.320 0.004 0.000 0.300 453 K C 1.522 177.978 176.600 -0.240 0.000 1.285 453 K CA 1.539 57.654 56.287 -0.288 0.000 1.008 453 K CB -1.297 30.885 32.500 -0.530 0.000 1.271 453 K HN 0.572 nan 8.250 nan 0.000 0.447 454 E N -0.715 119.369 120.200 -0.194 0.000 2.058 454 E HA -0.204 4.148 4.350 0.004 0.000 0.194 454 E C 1.497 177.940 176.600 -0.262 0.000 0.997 454 E CA 1.735 57.994 56.400 -0.235 0.000 0.801 454 E CB -0.262 29.256 29.700 -0.304 0.000 0.746 454 E HN 0.594 nan 8.360 nan 0.000 0.450 455 H N 0.275 119.263 119.070 -0.136 0.000 2.357 455 H HA 0.022 4.581 4.556 0.004 0.000 0.301 455 H C 2.174 177.355 175.328 -0.244 0.000 1.082 455 H CA 1.269 57.257 56.048 -0.101 0.000 1.342 455 H CB 0.057 29.842 29.762 0.038 0.000 1.389 455 H HN -0.011 nan 8.280 nan 0.000 0.511 456 R N -0.040 120.208 120.500 -0.421 0.000 2.075 456 R HA -0.073 4.269 4.340 0.004 0.000 0.232 456 R C 2.260 178.440 176.300 -0.201 0.000 1.126 456 R CA 1.085 56.889 56.100 -0.494 0.000 0.963 456 R CB -0.237 29.686 30.300 -0.629 0.000 0.858 456 R HN 0.139 nan 8.270 nan 0.000 0.435 457 V N 1.052 120.868 119.914 -0.163 0.000 2.295 457 V HA -0.265 3.858 4.120 0.004 0.000 0.246 457 V C 2.431 178.504 176.094 -0.036 0.000 1.049 457 V CA 2.061 64.313 62.300 -0.080 0.000 1.024 457 V CB -0.698 31.081 31.823 -0.073 0.000 0.648 457 V HN 0.419 nan 8.190 nan 0.000 0.447 458 A N -0.096 122.698 122.820 -0.044 0.000 1.902 458 A HA -0.145 4.178 4.320 0.004 0.000 0.217 458 A C 2.436 180.046 177.584 0.044 0.000 1.181 458 A CA 2.138 54.173 52.037 -0.003 0.000 0.623 458 A CB -0.820 18.169 19.000 -0.018 0.000 0.818 458 A HN 0.591 nan 8.150 nan 0.000 0.443 459 A N -0.429 122.425 122.820 0.057 0.000 1.908 459 A HA 0.063 4.386 4.320 0.004 0.000 0.218 459 A C 2.421 180.072 177.584 0.113 0.000 1.181 459 A CA 2.116 54.217 52.037 0.107 0.000 0.627 459 A CB -1.436 17.650 19.000 0.144 0.000 0.818 459 A HN 0.733 nan 8.150 nan 0.000 0.445 460 G N -0.529 108.312 108.800 0.067 0.000 2.433 460 G HA2 -0.125 3.838 3.960 0.004 0.000 0.216 460 G HA3 -0.125 3.838 3.960 0.004 0.000 0.216 460 G C 1.530 176.519 174.900 0.148 0.000 1.186 460 G CA 1.364 46.520 45.100 0.094 0.000 0.779 460 G HN 0.346 nan 8.290 nan 0.000 0.543 461 V N 1.291 121.261 119.914 0.093 0.000 2.287 461 V HA -0.200 3.923 4.120 0.004 0.000 0.248 461 V C 2.672 178.817 176.094 0.085 0.000 1.053 461 V CA 2.423 64.773 62.300 0.083 0.000 1.027 461 V CB -0.522 31.329 31.823 0.047 0.000 0.646 461 V HN 0.538 nan 8.190 nan 0.000 0.447 462 E N 0.546 120.798 120.200 0.087 0.000 2.058 462 E HA -0.286 4.066 4.350 0.004 0.000 0.194 462 E C 1.938 178.587 176.600 0.082 0.000 0.997 462 E CA 1.946 58.390 56.400 0.072 0.000 0.801 462 E CB -0.607 29.142 29.700 0.082 0.000 0.746 462 E HN 0.518 nan 8.360 nan 0.000 0.450 463 F N 0.672 120.625 119.950 0.006 0.000 2.095 463 F HA -0.160 4.369 4.527 0.004 0.000 0.298 463 F C 2.158 177.928 175.800 -0.051 0.000 1.104 463 F CA 2.019 60.015 58.000 -0.006 0.000 1.232 463 F CB -0.760 38.259 39.000 0.031 0.000 0.987 463 F HN 0.150 nan 8.300 nan 0.000 0.475 464 A N 0.227 123.122 122.820 0.125 0.000 1.902 464 A HA -0.212 4.111 4.320 0.004 0.000 0.217 464 A C 2.258 179.749 177.584 -0.155 0.000 1.181 464 A CA 1.910 53.976 52.037 0.048 0.000 0.623 464 A CB -0.683 18.438 19.000 0.201 0.000 0.818 464 A HN 0.464 nan 8.150 nan 0.000 0.443 465 K N 0.177 120.522 120.400 -0.091 0.000 2.002 465 K HA -0.147 4.175 4.320 0.004 0.000 0.209 465 K C 2.478 178.963 176.600 -0.192 0.000 1.048 465 K CA 1.689 57.912 56.287 -0.106 0.000 0.930 465 K CB -0.345 32.124 32.500 -0.052 0.000 0.714 465 K HN 0.642 nan 8.250 nan 0.000 0.438 466 S N 1.245 116.808 115.700 -0.229 0.000 2.402 466 S HA -0.139 4.333 4.470 0.004 0.000 0.233 466 S C 1.742 176.107 174.600 -0.391 0.000 1.030 466 S CA 1.208 59.245 58.200 -0.270 0.000 1.003 466 S CB -0.068 62.970 63.200 -0.271 0.000 0.813 466 S HN 0.099 nan 8.310 nan 0.000 0.477 467 K N 0.608 120.638 120.400 -0.618 0.000 2.444 467 K HA 0.234 4.556 4.320 0.004 0.000 0.193 467 K C 1.464 177.666 176.600 -0.663 0.000 1.024 467 K CA 0.651 56.448 56.287 -0.817 0.000 1.077 467 K CB -0.272 31.346 32.500 -1.470 0.000 0.833 467 K HN 0.656 nan 8.250 nan 0.000 0.517 468 G N 1.137 109.695 108.800 -0.404 0.000 2.159 468 G HA2 -0.297 3.665 3.960 0.004 0.000 0.256 468 G HA3 -0.297 3.665 3.960 0.004 0.000 0.256 468 G C 0.604 175.488 174.900 -0.026 0.000 0.977 468 G CA 0.389 45.385 45.100 -0.172 0.000 0.652 468 G HN 0.217 nan 8.290 nan 0.000 0.531 469 Y N -0.110 120.156 120.300 -0.056 0.000 2.263 469 Y HA 0.326 4.878 4.550 0.003 0.000 0.292 469 Y C 1.874 177.751 175.900 -0.038 0.000 1.130 469 Y CA 0.640 58.711 58.100 -0.049 0.000 1.179 469 Y CB -0.560 37.853 38.460 -0.078 0.000 0.998 469 Y HN 0.781 nan 8.280 nan 0.000 0.532 470 V N -0.978 118.994 119.914 0.097 0.000 3.040 470 V HA 0.694 4.816 4.120 0.004 0.000 0.312 470 V C -0.785 175.312 176.094 0.006 0.000 1.115 470 V CA -1.087 61.240 62.300 0.046 0.000 0.998 470 V CB 2.142 33.995 31.823 0.050 0.000 1.042 470 V HN 0.242 nan 8.190 nan 0.000 0.433 471 Q N 0.279 120.077 119.800 -0.004 0.000 2.615 471 Q HA 0.483 4.826 4.340 0.004 0.000 0.298 471 Q C -0.852 175.133 176.000 -0.025 0.000 1.023 471 Q CA -0.768 55.024 55.803 -0.017 0.000 0.768 471 Q CB 1.587 30.314 28.738 -0.019 0.000 1.500 471 Q HN 0.698 nan 8.270 nan 0.000 0.441 472 T N 0.788 115.325 114.554 -0.027 0.000 2.891 472 T HA 0.276 4.629 4.350 0.004 0.000 0.296 472 T C 1.104 175.771 174.700 -0.056 0.000 1.025 472 T CA 1.596 63.676 62.100 -0.035 0.000 1.149 472 T CB -0.237 68.614 68.868 -0.029 0.000 1.007 472 T HN 1.046 nan 8.240 nan 0.000 0.528 473 G N 2.891 111.644 108.800 -0.077 0.000 2.195 473 G HA2 -0.202 3.760 3.960 0.004 0.000 0.246 473 G HA3 -0.202 3.760 3.960 0.004 0.000 0.246 473 G C -0.125 174.644 174.900 -0.218 0.000 0.984 473 G CA -0.164 44.856 45.100 -0.134 0.000 0.633 473 G HN 0.686 nan 8.290 nan 0.000 0.525 474 D N -0.241 120.070 120.400 -0.149 0.000 2.329 474 D HA 0.556 5.198 4.640 0.004 0.000 0.246 474 D C 0.103 176.329 176.300 -0.123 0.000 1.111 474 D CA -0.048 53.864 54.000 -0.146 0.000 0.941 474 D CB 0.434 41.206 40.800 -0.046 0.000 1.169 474 D HN 0.090 nan 8.370 nan 0.000 0.441 475 Y N 0.082 120.374 120.300 -0.014 0.000 2.310 475 Y HA 0.314 4.866 4.550 0.003 0.000 0.326 475 Y C 0.369 176.255 175.900 -0.024 0.000 1.151 475 Y CA -1.075 57.014 58.100 -0.019 0.000 1.195 475 Y CB 1.339 39.783 38.460 -0.025 0.000 1.210 475 Y HN 0.209 nan 8.280 nan 0.000 0.483 476 C N 4.180 123.582 119.300 0.171 0.000 2.431 476 C HA 0.744 5.206 4.460 0.004 0.000 0.321 476 C C -0.910 174.098 174.990 0.030 0.000 1.202 476 C CA -0.722 58.340 59.018 0.073 0.000 1.398 476 C CB -0.397 27.381 27.740 0.063 0.000 2.047 476 C HN 0.592 nan 8.230 nan 0.000 0.465 477 V N 7.036 126.944 119.914 -0.010 0.000 2.432 477 V HA 0.375 4.497 4.120 0.004 0.000 0.271 477 V C 0.184 176.265 176.094 -0.023 0.000 1.046 477 V CA -0.130 62.147 62.300 -0.038 0.000 0.945 477 V CB 1.209 32.992 31.823 -0.067 0.000 0.992 477 V HN 0.711 nan 8.190 nan 0.000 0.471 478 V N 6.702 126.604 119.914 -0.020 0.000 2.435 478 V HA 0.537 4.659 4.120 0.004 0.000 0.290 478 V C -0.156 175.925 176.094 -0.021 0.000 1.030 478 V CA -0.518 61.785 62.300 0.004 0.000 0.881 478 V CB 1.836 33.680 31.823 0.036 0.000 0.983 478 V HN 0.730 nan 8.190 nan 0.000 0.445 479 I N 6.050 126.616 120.570 -0.006 0.000 2.647 479 I HA 0.803 4.975 4.170 0.004 0.000 0.295 479 I C -0.931 175.197 176.117 0.018 0.000 1.078 479 I CA -0.180 61.089 61.300 -0.053 0.000 1.048 479 I CB 1.993 39.966 38.000 -0.045 0.000 1.239 479 I HN 1.062 nan 8.210 nan 0.000 0.421 480 H N 4.894 123.931 119.070 -0.054 0.000 2.883 480 H HA 0.835 5.393 4.556 0.004 0.000 0.277 480 H C -1.351 173.918 175.328 -0.100 0.000 1.451 480 H CA -0.315 55.692 56.048 -0.068 0.000 1.157 480 H CB 0.805 30.524 29.762 -0.071 0.000 1.851 480 H HN 0.681 nan 8.280 nan 0.000 0.566 489 A N 1.752 124.538 122.820 -0.057 0.000 2.363 489 A HA 0.528 4.850 4.320 0.004 0.000 0.270 489 A C 0.134 177.560 177.584 -0.263 0.000 1.121 489 A CA -0.023 51.924 52.037 -0.151 0.000 0.800 489 A CB -0.410 18.585 19.000 -0.008 0.000 1.052 489 A HN 1.177 nan 8.150 nan 0.000 0.493 490 N N 0.292 118.817 118.700 -0.292 0.000 1.986 490 N HA 0.118 4.860 4.740 0.004 0.000 0.227 490 N C -0.341 175.052 175.510 -0.196 0.000 1.387 490 N CA -0.268 52.650 53.050 -0.220 0.000 0.810 490 N CB 0.259 38.574 38.487 -0.286 0.000 1.140 490 N HN 0.609 nan 8.380 nan 0.000 0.504 491 Q N 1.230 120.859 119.800 -0.285 0.000 2.330 491 Q HA 0.438 4.780 4.340 0.004 0.000 0.269 491 Q C -1.519 174.250 176.000 -0.386 0.000 1.022 491 Q CA -0.401 55.178 55.803 -0.372 0.000 0.796 491 Q CB 2.000 30.384 28.738 -0.589 0.000 1.271 491 Q HN 0.146 nan 8.270 nan 0.000 0.450 492 T N 3.539 117.947 114.554 -0.244 0.000 2.863 492 T HA 0.615 4.967 4.350 0.004 0.000 0.285 492 T C -1.152 173.466 174.700 -0.137 0.000 1.009 492 T CA -0.718 61.278 62.100 -0.173 0.000 0.989 492 T CB 1.380 70.178 68.868 -0.117 0.000 1.004 492 T HN 0.545 nan 8.240 nan 0.000 0.455 493 R N 2.322 122.762 120.500 -0.100 0.000 2.574 493 R HA 0.559 4.901 4.340 0.004 0.000 0.288 493 R C -1.397 174.863 176.300 -0.068 0.000 1.004 493 R CA -0.667 55.393 56.100 -0.067 0.000 0.895 493 R CB 1.039 31.325 30.300 -0.023 0.000 1.191 493 R HN 0.621 nan 8.270 nan 0.000 0.444 494 I N 6.181 126.696 120.570 -0.092 0.000 2.297 494 I HA 0.266 4.438 4.170 0.004 0.000 0.291 494 I C -0.352 175.722 176.117 -0.073 0.000 1.033 494 I CA -0.639 60.581 61.300 -0.134 0.000 1.253 494 I CB 1.381 39.221 38.000 -0.266 0.000 1.396 494 I HN 0.446 nan 8.210 nan 0.000 0.476 495 L N 7.184 128.415 121.223 0.012 0.000 2.307 495 L HA 0.481 4.823 4.340 0.004 0.000 0.284 495 L C -0.803 176.189 176.870 0.203 0.000 1.023 495 L CA -0.871 54.015 54.840 0.078 0.000 0.810 495 L CB 1.636 43.726 42.059 0.052 0.000 1.231 495 L HN 0.447 nan 8.230 nan 0.000 0.423 496 L N 5.881 127.224 121.223 0.199 0.000 2.313 496 L HA 0.299 4.641 4.340 0.004 0.000 0.282 496 L C -0.360 176.551 176.870 0.068 0.000 1.092 496 L CA 0.207 55.147 54.840 0.167 0.000 0.831 496 L CB 1.298 43.431 42.059 0.124 0.000 1.159 496 L HN 0.359 nan 8.230 nan 0.000 0.442 497 V N 5.865 125.800 119.914 0.036 0.000 2.521 497 V HA 0.079 4.201 4.120 0.004 0.000 0.286 497 V C 0.785 176.877 176.094 -0.003 0.000 1.034 497 V CA -0.271 62.038 62.300 0.016 0.000 1.045 497 V CB 0.536 32.365 31.823 0.009 0.000 0.974 497 V HN 0.790 nan 8.190 nan 0.000 0.480 498 E N 0.000 120.201 120.200 0.001 0.000 2.725 498 E HA 0.000 4.352 4.350 0.004 0.000 0.291 498 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 498 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440