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 1ryd_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATLPAGASQV PTTPAGRPMP YAIRPMPEDR RFGYAIVGLG KYALNQILPG DATA SEQUENCE FAGCQHSRIE ALVSGNAEKA KIVAAEYGVD PRKIYDYSNF DKIAKDPKID DATA SEQUENCE AVYIILPNSL HAEFAIRAFK AGKHVMCEKP MATSVADCQR MIDAAKAANK DATA SEQUENCE KLMIGYRCHY DPMNRAAVKL IRENQLGKLG MVTTDNSDVM DQNDPAQQWR DATA SEQUENCE LRRELAGGGS LMDIGIYGLN GTRYLLGEEP IEVRAYTYSD PNDERFVEVE DATA SEQUENCE DRIIWQMRFR SGALSHGASS YSTTTTSRFS VQGDKAVLLM DPATGYYQNL DATA SEQUENCE ISVQTPGHAN QSMMPQFIMP ANNQFSAQLD HLAEAVINNK PVRSPGEEGM DATA SEQUENCE QDVRLIQAIY EAARTGRPVN TDWGYVRQGG Y 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 T N -1.058 113.494 114.554 -0.003 0.000 2.933 2 T HA 0.682 5.032 4.350 -0.000 0.000 0.305 2 T C -0.298 174.399 174.700 -0.004 0.000 1.092 2 T CA -0.628 61.470 62.100 -0.003 0.000 1.008 2 T CB 1.131 69.997 68.868 -0.002 0.000 1.102 2 T HN 0.419 nan 8.240 nan 0.000 0.469 3 L N 3.175 124.394 121.223 -0.006 0.000 2.483 3 L HA 0.341 4.681 4.340 -0.000 0.000 0.275 3 L C -1.315 175.551 176.870 -0.006 0.000 1.220 3 L CA -1.555 53.280 54.840 -0.007 0.000 0.833 3 L CB -0.036 42.017 42.059 -0.009 0.000 1.102 3 L HN 0.591 nan 8.230 nan 0.000 0.490 4 P HA 0.078 nan 4.420 nan 0.000 0.274 4 P C 0.032 177.329 177.300 -0.006 0.000 1.246 4 P CA -0.410 62.687 63.100 -0.005 0.000 0.795 4 P CB 0.899 32.595 31.700 -0.007 0.000 1.006 5 A N 1.931 124.749 122.820 -0.003 0.000 1.940 5 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 5 A C 2.321 179.902 177.584 -0.004 0.000 1.176 5 A CA 2.211 54.247 52.037 -0.002 0.000 0.631 5 A CB -1.803 17.198 19.000 0.001 0.000 0.814 5 A HN 0.684 nan 8.150 nan 0.000 0.446 6 G N -0.698 108.099 108.800 -0.006 0.000 2.422 6 G HA2 0.005 3.965 3.960 -0.000 0.000 0.218 6 G HA3 0.005 3.965 3.960 -0.000 0.000 0.218 6 G C 1.699 176.589 174.900 -0.016 0.000 1.146 6 G CA 1.475 46.569 45.100 -0.010 0.000 0.769 6 G HN 0.789 nan 8.290 nan 0.000 0.547 7 A N 1.347 124.156 122.820 -0.017 0.000 1.854 7 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 7 A C 2.740 180.316 177.584 -0.014 0.000 1.192 7 A CA 2.411 54.436 52.037 -0.019 0.000 0.611 7 A CB -0.857 18.131 19.000 -0.020 0.000 0.832 7 A HN 0.733 nan 8.150 nan 0.000 0.442 8 S N -0.307 115.387 115.700 -0.011 0.000 2.442 8 S HA -0.203 4.267 4.470 -0.000 0.000 0.236 8 S C 1.686 176.282 174.600 -0.007 0.000 1.007 8 S CA 1.394 59.589 58.200 -0.008 0.000 0.965 8 S CB -0.465 62.732 63.200 -0.006 0.000 0.773 8 S HN 0.674 nan 8.310 nan 0.000 0.504 9 Q N 0.634 120.430 119.800 -0.007 0.000 2.389 9 Q HA 0.188 4.528 4.340 -0.000 0.000 0.204 9 Q C -0.142 175.855 176.000 -0.006 0.000 0.944 9 Q CA 0.140 55.940 55.803 -0.005 0.000 0.908 9 Q CB 0.019 28.755 28.738 -0.003 0.000 1.002 9 Q HN 0.415 nan 8.270 nan 0.000 0.493 10 V N 4.778 124.687 119.914 -0.009 0.000 2.485 10 V HA 0.037 4.157 4.120 -0.000 0.000 0.287 10 V C -1.600 174.489 176.094 -0.008 0.000 1.022 10 V CA -0.964 61.330 62.300 -0.010 0.000 1.067 10 V CB -0.123 31.691 31.823 -0.015 0.000 0.967 10 V HN 0.204 nan 8.190 nan 0.000 0.479 11 P HA 0.113 nan 4.420 nan 0.000 0.270 11 P C 0.657 177.954 177.300 -0.006 0.000 1.223 11 P CA -0.105 62.992 63.100 -0.005 0.000 0.785 11 P CB 0.651 32.349 31.700 -0.003 0.000 0.923 12 T N -3.427 111.124 114.554 -0.005 0.000 3.086 12 T HA 0.095 4.445 4.350 -0.000 0.000 0.250 12 T C 0.831 175.528 174.700 -0.005 0.000 1.074 12 T CA 0.078 62.175 62.100 -0.006 0.000 0.988 12 T CB -0.681 68.184 68.868 -0.005 0.000 0.988 12 T HN 0.600 nan 8.240 nan 0.000 0.530 13 T N -0.321 114.230 114.554 -0.004 0.000 2.949 13 T HA 0.626 4.976 4.350 -0.000 0.000 0.287 13 T C -3.096 171.602 174.700 -0.002 0.000 1.034 13 T CA -2.185 59.914 62.100 -0.003 0.000 1.018 13 T CB 0.692 69.559 68.868 -0.002 0.000 1.135 13 T HN -0.172 nan 8.240 nan 0.000 0.532 14 P HA 0.442 nan 4.420 nan 0.000 0.260 14 P C -1.100 176.200 177.300 -0.000 0.000 1.185 14 P CA 0.103 63.203 63.100 -0.001 0.000 0.763 14 P CB -0.021 31.679 31.700 -0.000 0.000 0.776 15 A N 3.155 125.974 122.820 -0.000 0.000 2.549 15 A HA 0.695 5.014 4.320 -0.000 0.000 0.297 15 A C 0.094 177.679 177.584 0.002 0.000 1.061 15 A CA -0.401 51.637 52.037 0.001 0.000 0.690 15 A CB 1.311 20.311 19.000 -0.000 0.000 1.287 15 A HN 0.537 nan 8.150 nan 0.000 0.402 16 G N 0.779 109.581 108.800 0.004 0.000 2.491 16 G HA2 0.507 4.467 3.960 -0.000 0.000 0.242 16 G HA3 0.507 4.467 3.960 -0.000 0.000 0.242 16 G C -0.080 174.823 174.900 0.006 0.000 1.266 16 G CA -0.257 44.846 45.100 0.006 0.000 0.844 16 G HN 0.739 nan 8.290 nan 0.000 0.571 17 R N 0.744 121.249 120.500 0.008 0.000 2.888 17 R HA 0.457 4.797 4.340 -0.000 0.000 0.264 17 R C -1.884 174.425 176.300 0.015 0.000 1.045 17 R CA -1.266 54.839 56.100 0.008 0.000 0.962 17 R CB 1.349 31.651 30.300 0.003 0.000 1.210 17 R HN 0.566 nan 8.270 nan 0.000 0.479 18 P HA 0.226 nan 4.420 nan 0.000 0.277 18 P C -0.385 176.938 177.300 0.039 0.000 1.276 18 P CA -0.450 62.669 63.100 0.031 0.000 0.788 18 P CB 0.488 32.212 31.700 0.038 0.000 1.114 19 M N 1.305 120.933 119.600 0.047 0.000 2.238 19 M HA 0.175 4.655 4.480 -0.000 0.000 0.350 19 M C -1.566 174.784 176.300 0.084 0.000 1.321 19 M CA -1.248 54.085 55.300 0.054 0.000 1.097 19 M CB -0.566 32.063 32.600 0.049 0.000 1.713 19 M HN 0.334 nan 8.290 nan 0.000 0.455 20 P HA 0.167 nan 4.420 nan 0.000 0.274 20 P C -0.914 176.515 177.300 0.215 0.000 1.256 20 P CA -0.363 62.812 63.100 0.125 0.000 0.795 20 P CB 0.440 32.185 31.700 0.076 0.000 1.038 21 Y N -0.136 120.169 120.300 0.008 0.000 2.597 21 Y HA 0.262 4.812 4.550 -0.000 0.000 0.336 21 Y C 1.053 176.961 175.900 0.014 0.000 1.216 21 Y CA -0.475 57.631 58.100 0.010 0.000 1.463 21 Y CB -0.123 38.341 38.460 0.007 0.000 1.303 21 Y HN 0.377 nan 8.280 nan 0.000 0.576 22 A N 5.263 128.140 122.820 0.095 0.000 2.260 22 A HA 0.537 4.857 4.320 -0.000 0.000 0.314 22 A C 0.393 178.015 177.584 0.063 0.000 1.257 22 A CA -0.643 51.434 52.037 0.066 0.000 0.871 22 A CB -0.420 18.598 19.000 0.028 0.000 1.166 22 A HN 0.824 nan 8.150 nan 0.000 0.522 23 I N 0.056 120.674 120.570 0.081 0.000 3.927 23 I HA 0.457 4.627 4.170 -0.000 0.000 0.332 23 I C 0.402 176.562 176.117 0.072 0.000 1.485 23 I CA -0.219 61.131 61.300 0.082 0.000 1.131 23 I CB -0.143 37.917 38.000 0.101 0.000 1.092 23 I HN 0.500 nan 8.210 nan 0.000 0.410 24 R N 2.292 122.827 120.500 0.059 0.000 2.634 24 R HA 0.407 4.747 4.340 -0.000 0.000 0.263 24 R C -3.291 173.034 176.300 0.041 0.000 1.060 24 R CA -1.197 54.935 56.100 0.054 0.000 0.898 24 R CB 1.487 31.823 30.300 0.061 0.000 1.253 24 R HN -0.180 nan 8.270 nan 0.000 0.461 25 P HA 0.064 nan 4.420 nan 0.000 0.260 25 P C -0.263 177.047 177.300 0.018 0.000 1.185 25 P CA 0.257 63.371 63.100 0.023 0.000 0.763 25 P CB 0.279 31.993 31.700 0.023 0.000 0.776 26 M N 5.750 125.355 119.600 0.010 0.000 2.314 26 M HA 0.335 4.815 4.480 -0.000 0.000 0.342 26 M C -2.093 174.199 176.300 -0.013 0.000 1.171 26 M CA -2.665 52.639 55.300 0.008 0.000 1.098 26 M CB 0.556 33.163 32.600 0.013 0.000 1.559 26 M HN 0.143 nan 8.290 nan 0.000 0.459 27 P HA 0.177 nan 4.420 nan 0.000 0.271 27 P C -0.622 176.656 177.300 -0.035 0.000 1.216 27 P CA 0.189 63.274 63.100 -0.024 0.000 0.776 27 P CB 1.361 33.065 31.700 0.006 0.000 0.881 28 E N 1.230 121.381 120.200 -0.081 0.000 2.870 28 E HA 0.067 4.417 4.350 -0.000 0.000 0.185 28 E C -0.238 176.356 176.600 -0.010 0.000 1.084 28 E CA 0.181 56.548 56.400 -0.055 0.000 1.246 28 E CB 0.204 29.846 29.700 -0.097 0.000 1.382 28 E HN 0.651 nan 8.360 nan 0.000 0.492 29 D N -1.412 118.976 120.400 -0.020 0.000 2.592 29 D HA 0.365 5.005 4.640 -0.000 0.000 0.263 29 D C -0.241 176.119 176.300 0.100 0.000 1.132 29 D CA -0.816 53.229 54.000 0.075 0.000 0.996 29 D CB 1.256 42.149 40.800 0.155 0.000 1.442 29 D HN -0.219 nan 8.370 nan 0.000 0.486 30 R N 0.249 120.828 120.500 0.132 0.000 2.734 30 R HA 0.253 4.593 4.340 -0.000 0.000 0.395 30 R C 0.902 177.309 176.300 0.179 0.000 1.096 30 R CA -0.289 55.909 56.100 0.164 0.000 1.071 30 R CB 0.076 30.455 30.300 0.131 0.000 1.348 30 R HN 0.578 nan 8.270 nan 0.000 0.600 31 R N -0.287 120.335 120.500 0.202 0.000 2.092 31 R HA 0.052 4.392 4.340 -0.000 0.000 0.231 31 R C -0.107 176.332 176.300 0.232 0.000 1.119 31 R CA 1.029 57.241 56.100 0.187 0.000 0.970 31 R CB 0.152 30.558 30.300 0.176 0.000 0.864 31 R HN -0.052 nan 8.270 nan 0.000 0.440 32 F N 1.212 121.223 119.950 0.101 0.000 2.375 32 F HA 0.372 4.899 4.527 -0.000 0.000 0.362 32 F C 0.219 176.084 175.800 0.109 0.000 1.129 32 F CA -0.565 57.472 58.000 0.060 0.000 1.154 32 F CB 1.006 40.030 39.000 0.041 0.000 1.205 32 F HN -0.028 nan 8.300 nan 0.000 0.513 33 G N 5.387 114.057 108.800 -0.217 0.000 2.353 33 G HA2 0.303 4.263 3.960 -0.000 0.000 0.284 33 G HA3 0.303 4.263 3.960 -0.000 0.000 0.284 33 G C -1.695 173.056 174.900 -0.248 0.000 1.172 33 G CA -0.181 44.846 45.100 -0.121 0.000 0.854 33 G HN 0.585 nan 8.290 nan 0.000 0.485 34 Y N 0.449 120.722 120.300 -0.046 0.000 2.487 34 Y HA 0.578 5.128 4.550 -0.000 0.000 0.337 34 Y C 0.468 176.338 175.900 -0.050 0.000 1.076 34 Y CA -0.511 57.596 58.100 0.011 0.000 1.115 34 Y CB 2.583 41.197 38.460 0.257 0.000 1.235 34 Y HN 0.704 nan 8.280 nan 0.000 0.468 35 A N 3.521 126.445 122.820 0.172 0.000 2.291 35 A HA 0.672 4.992 4.320 -0.000 0.000 0.311 35 A C -1.296 176.373 177.584 0.141 0.000 1.224 35 A CA -0.556 51.527 52.037 0.075 0.000 0.821 35 A CB -0.129 18.867 19.000 -0.006 0.000 1.172 35 A HN 0.599 nan 8.150 nan 0.000 0.494 36 I N 2.303 122.902 120.570 0.049 0.000 2.395 36 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 36 I C -0.055 176.053 176.117 -0.016 0.000 1.023 36 I CA -0.040 61.266 61.300 0.010 0.000 1.350 36 I CB 1.658 39.584 38.000 -0.123 0.000 1.409 36 I HN 0.296 nan 8.210 nan 0.000 0.507 37 V N 5.692 125.588 119.914 -0.029 0.000 2.334 37 V HA 0.771 4.891 4.120 -0.000 0.000 0.281 37 V C 0.386 176.408 176.094 -0.120 0.000 1.016 37 V CA -0.508 61.742 62.300 -0.083 0.000 0.832 37 V CB 0.663 32.396 31.823 -0.150 0.000 0.999 37 V HN 1.042 nan 8.190 nan 0.000 0.439 38 G N 5.147 113.905 108.800 -0.071 0.000 3.055 38 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.654 38 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.654 38 G C -0.690 174.170 174.900 -0.066 0.000 1.134 38 G CA -0.860 44.210 45.100 -0.050 0.000 1.049 38 G HN 0.712 nan 8.290 nan 0.000 0.458 39 L N 2.751 123.947 121.223 -0.045 0.000 2.423 39 L HA 0.520 4.860 4.340 -0.000 0.000 0.249 39 L C 1.400 178.263 176.870 -0.013 0.000 1.276 39 L CA 0.253 55.063 54.840 -0.049 0.000 1.199 39 L CB -0.153 41.880 42.059 -0.043 0.000 1.407 39 L HN 0.652 nan 8.230 nan 0.000 0.410 40 G N 0.201 109.000 108.800 -0.002 0.000 2.990 40 G HA2 0.220 4.180 3.960 -0.000 0.000 0.208 40 G HA3 0.220 4.180 3.960 -0.000 0.000 0.208 40 G C 0.534 175.473 174.900 0.066 0.000 1.334 40 G CA -0.426 44.703 45.100 0.050 0.000 1.024 40 G HN 0.323 nan 8.290 nan 0.000 0.574 41 K N -1.586 118.889 120.400 0.126 0.000 1.991 41 K HA -0.168 4.151 4.320 -0.000 0.000 0.212 41 K C 2.134 178.832 176.600 0.163 0.000 1.049 41 K CA 1.619 57.992 56.287 0.143 0.000 0.932 41 K CB -0.442 32.165 32.500 0.179 0.000 0.717 41 K HN 0.385 nan 8.250 nan 0.000 0.441 42 Y N 0.860 121.190 120.300 0.051 0.000 2.181 42 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 42 Y C 1.987 177.824 175.900 -0.105 0.000 1.146 42 Y CA 1.144 59.244 58.100 0.000 0.000 1.164 42 Y CB -0.744 37.742 38.460 0.043 0.000 0.982 42 Y HN 0.205 nan 8.280 nan 0.000 0.515 43 A N -0.215 122.519 122.820 -0.142 0.000 1.851 43 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 43 A C 2.100 179.534 177.584 -0.251 0.000 1.195 43 A CA 2.087 53.956 52.037 -0.280 0.000 0.622 43 A CB -1.161 17.720 19.000 -0.199 0.000 0.831 43 A HN 0.401 nan 8.150 nan 0.000 0.444 44 L N 0.243 121.388 121.223 -0.131 0.000 2.156 44 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 44 L C 2.099 178.931 176.870 -0.063 0.000 1.095 44 L CA 1.370 56.167 54.840 -0.070 0.000 0.770 44 L CB -0.862 41.195 42.059 -0.002 0.000 0.914 44 L HN 0.399 nan 8.230 nan 0.000 0.439 45 N N -1.299 117.350 118.700 -0.085 0.000 2.305 45 N HA -0.064 4.676 4.740 -0.000 0.000 0.179 45 N C 1.532 176.897 175.510 -0.243 0.000 1.019 45 N CA 0.820 53.824 53.050 -0.077 0.000 0.869 45 N CB 0.307 38.809 38.487 0.023 0.000 1.000 45 N HN 0.352 nan 8.380 nan 0.000 0.431 46 Q N -0.073 119.440 119.800 -0.479 0.000 2.581 46 Q HA 0.221 4.561 4.340 -0.000 0.000 0.222 46 Q C 2.131 177.649 176.000 -0.803 0.000 0.904 46 Q CA 0.080 55.346 55.803 -0.895 0.000 0.923 46 Q CB -0.075 27.831 28.738 -1.387 0.000 1.117 46 Q HN 0.154 nan 8.270 nan 0.000 0.618 47 I N 1.195 121.316 120.570 -0.749 0.000 2.163 47 I HA -0.175 3.994 4.170 -0.000 0.000 0.240 47 I C 2.316 178.333 176.117 -0.167 0.000 1.081 47 I CA 0.901 61.924 61.300 -0.461 0.000 1.353 47 I CB -1.129 36.563 38.000 -0.515 0.000 1.054 47 I HN 0.124 nan 8.210 nan 0.000 0.407 48 L N 0.931 122.023 121.223 -0.219 0.000 2.013 48 L HA -0.155 4.184 4.340 -0.000 0.000 0.212 48 L C -0.249 176.579 176.870 -0.071 0.000 1.073 48 L CA 2.512 57.177 54.840 -0.292 0.000 0.753 48 L CB -2.256 39.364 42.059 -0.733 0.000 0.890 48 L HN 0.137 nan 8.230 nan 0.000 0.432 49 P HA -0.075 nan 4.420 nan 0.000 0.220 49 P C 1.518 178.849 177.300 0.051 0.000 1.148 49 P CA 1.478 64.637 63.100 0.098 0.000 0.803 49 P CB -0.160 31.549 31.700 0.015 0.000 0.782 50 G N -1.720 107.045 108.800 -0.057 0.000 2.509 50 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 50 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 50 G C 1.142 176.009 174.900 -0.055 0.000 1.124 50 G CA 0.130 45.197 45.100 -0.056 0.000 0.776 50 G HN 0.179 nan 8.290 nan 0.000 0.547 51 F N 1.650 121.576 119.950 -0.040 0.000 2.171 51 F HA 0.037 4.564 4.527 -0.000 0.000 0.300 51 F C 2.956 178.779 175.800 0.038 0.000 1.090 51 F CA 0.878 58.872 58.000 -0.010 0.000 1.293 51 F CB -0.085 38.891 39.000 -0.041 0.000 1.013 51 F HN 0.229 nan 8.300 nan 0.000 0.486 52 A N 0.086 123.033 122.820 0.212 0.000 1.948 52 A HA -0.175 4.144 4.320 -0.000 0.000 0.220 52 A C 2.451 180.092 177.584 0.095 0.000 1.177 52 A CA 1.880 54.008 52.037 0.151 0.000 0.636 52 A CB -1.584 17.493 19.000 0.128 0.000 0.815 52 A HN 0.398 nan 8.150 nan 0.000 0.449 53 G N -1.719 107.123 108.800 0.071 0.000 2.848 53 G HA2 0.147 4.107 3.960 -0.000 0.000 0.208 53 G HA3 0.147 4.107 3.960 -0.000 0.000 0.208 53 G C 0.547 175.457 174.900 0.017 0.000 1.152 53 G CA 0.464 45.593 45.100 0.047 0.000 0.789 53 G HN 0.484 nan 8.290 nan 0.000 0.531 54 C N 0.182 119.488 119.300 0.008 0.000 2.689 54 C HA 0.204 4.664 4.460 -0.000 0.000 0.409 54 C C 1.623 176.586 174.990 -0.044 0.000 1.293 54 C CA 0.057 59.063 59.018 -0.020 0.000 2.136 54 C CB 0.912 28.648 27.740 -0.005 0.000 2.719 54 C HN 0.562 nan 8.230 nan 0.000 0.644 55 Q N -0.298 119.417 119.800 -0.141 0.000 2.246 55 Q HA 0.125 4.465 4.340 -0.000 0.000 0.222 55 Q C 0.419 176.020 176.000 -0.665 0.000 0.851 55 Q CA 0.619 56.198 55.803 -0.374 0.000 0.945 55 Q CB 0.402 28.866 28.738 -0.456 0.000 1.122 55 Q HN 0.793 nan 8.270 nan 0.000 0.508 56 H N -1.678 117.435 119.070 0.073 0.000 3.566 56 H HA 0.331 4.887 4.556 -0.000 0.000 0.259 56 H C -0.291 175.153 175.328 0.194 0.000 1.184 56 H CA -0.031 56.074 56.048 0.095 0.000 1.107 56 H CB 1.168 30.947 29.762 0.028 0.000 1.726 56 H HN -0.077 nan 8.280 nan 0.000 0.743 57 S N 1.448 117.333 115.700 0.309 0.000 2.600 57 S HA 0.757 5.227 4.470 -0.000 0.000 0.300 57 S C 0.101 175.009 174.600 0.512 0.000 1.087 57 S CA -0.956 57.535 58.200 0.486 0.000 0.965 57 S CB 2.861 66.371 63.200 0.516 0.000 1.089 57 S HN 0.478 nan 8.310 nan 0.000 0.496 58 R N 0.029 120.882 120.500 0.589 0.000 2.739 58 R HA 0.623 4.963 4.340 -0.000 0.000 0.271 58 R C -1.833 174.532 176.300 0.109 0.000 1.010 58 R CA -0.881 55.428 56.100 0.347 0.000 0.897 58 R CB 0.660 31.075 30.300 0.192 0.000 1.236 58 R HN 0.537 nan 8.270 nan 0.000 0.466 59 I N 2.075 122.462 120.570 -0.304 0.000 2.325 59 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 59 I C 0.609 176.635 176.117 -0.153 0.000 1.019 59 I CA -0.064 60.955 61.300 -0.469 0.000 1.302 59 I CB 1.645 39.240 38.000 -0.674 0.000 1.401 59 I HN 0.854 nan 8.210 nan 0.000 0.485 60 E N 5.068 125.222 120.200 -0.076 0.000 2.330 60 E HA 0.359 4.709 4.350 -0.000 0.000 0.200 60 E C -0.058 176.539 176.600 -0.005 0.000 0.922 60 E CA 0.267 56.651 56.400 -0.027 0.000 0.935 60 E CB 0.707 30.394 29.700 -0.022 0.000 0.917 60 E HN 0.706 nan 8.360 nan 0.000 0.491 61 A N -0.360 122.455 122.820 -0.008 0.000 2.602 61 A HA 0.709 5.029 4.320 -0.000 0.000 0.290 61 A C -1.726 175.870 177.584 0.021 0.000 1.114 61 A CA -0.738 51.329 52.037 0.050 0.000 0.683 61 A CB 0.962 20.029 19.000 0.110 0.000 1.281 61 A HN 0.081 nan 8.150 nan 0.000 0.416 62 L N 0.072 121.340 121.223 0.075 0.000 2.388 62 L HA 0.718 5.058 4.340 -0.000 0.000 0.264 62 L C -1.283 175.633 176.870 0.077 0.000 0.998 62 L CA -1.044 53.813 54.840 0.028 0.000 0.817 62 L CB 2.373 44.427 42.059 -0.008 0.000 1.338 62 L HN 0.445 nan 8.230 nan 0.000 0.414 63 V N 1.155 121.070 119.914 0.003 0.000 2.447 63 V HA 0.620 4.739 4.120 -0.000 0.000 0.292 63 V C -0.431 175.510 176.094 -0.256 0.000 1.021 63 V CA -0.322 61.944 62.300 -0.057 0.000 0.850 63 V CB 1.513 33.347 31.823 0.019 0.000 1.005 63 V HN 0.792 nan 8.190 nan 0.000 0.426 64 S N 2.985 118.453 115.700 -0.386 0.000 2.579 64 S HA 0.718 5.188 4.470 -0.000 0.000 0.272 64 S C 0.737 175.007 174.600 -0.550 0.000 1.141 64 S CA 0.251 58.202 58.200 -0.416 0.000 0.843 64 S CB 2.123 65.229 63.200 -0.156 0.000 1.122 64 S HN 0.941 nan 8.310 nan 0.000 0.468 65 G N 1.597 110.210 108.800 -0.312 0.000 3.189 65 G HA2 0.148 4.108 3.960 -0.000 0.000 0.225 65 G HA3 0.148 4.108 3.960 -0.000 0.000 0.225 65 G C 0.130 175.019 174.900 -0.019 0.000 1.159 65 G CA -0.206 44.838 45.100 -0.094 0.000 0.763 65 G HN 0.561 nan 8.290 nan 0.000 0.549 66 N N 0.884 119.560 118.700 -0.040 0.000 2.851 66 N HA 0.384 5.124 4.740 -0.000 0.000 0.248 66 N C 1.355 176.847 175.510 -0.029 0.000 1.221 66 N CA 0.113 53.154 53.050 -0.015 0.000 0.847 66 N CB 1.144 39.632 38.487 0.002 0.000 1.150 66 N HN -0.024 nan 8.380 nan 0.000 0.507 67 A N 2.258 125.060 122.820 -0.031 0.000 1.927 67 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 67 A C 1.933 179.504 177.584 -0.021 0.000 1.185 67 A CA 1.734 53.752 52.037 -0.032 0.000 0.639 67 A CB -0.315 18.668 19.000 -0.028 0.000 0.820 67 A HN 0.652 nan 8.150 nan 0.000 0.451 68 E N -0.500 119.692 120.200 -0.013 0.000 2.038 68 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 68 E C 2.090 178.687 176.600 -0.006 0.000 1.000 68 E CA 1.801 58.197 56.400 -0.008 0.000 0.803 68 E CB -0.155 29.544 29.700 -0.003 0.000 0.750 68 E HN 0.673 nan 8.360 nan 0.000 0.448 69 K N -0.253 120.145 120.400 -0.004 0.000 2.057 69 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 69 K C 2.039 178.638 176.600 -0.002 0.000 1.049 69 K CA 1.309 57.596 56.287 0.000 0.000 0.931 69 K CB -0.204 32.297 32.500 0.002 0.000 0.714 69 K HN 0.152 nan 8.250 nan 0.000 0.440 70 A N 1.805 124.616 122.820 -0.014 0.000 1.908 70 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 70 A C 2.077 179.659 177.584 -0.005 0.000 1.181 70 A CA 1.892 53.919 52.037 -0.016 0.000 0.627 70 A CB -0.593 18.387 19.000 -0.034 0.000 0.818 70 A HN 0.437 nan 8.150 nan 0.000 0.445 71 K N -0.291 120.103 120.400 -0.009 0.000 2.063 71 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 71 K C 1.867 178.468 176.600 0.001 0.000 1.048 71 K CA 1.746 58.029 56.287 -0.007 0.000 0.928 71 K CB -0.312 32.181 32.500 -0.011 0.000 0.713 71 K HN 0.503 nan 8.250 nan 0.000 0.442 72 I N 0.751 121.323 120.570 0.004 0.000 2.252 72 I HA -0.247 3.922 4.170 -0.000 0.000 0.245 72 I C 2.223 178.354 176.117 0.023 0.000 1.102 72 I CA 0.812 62.116 61.300 0.006 0.000 1.385 72 I CB -0.015 37.988 38.000 0.006 0.000 1.064 72 I HN -0.001 nan 8.210 nan 0.000 0.414 73 V N 0.880 120.822 119.914 0.046 0.000 2.358 73 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 73 V C 2.686 178.868 176.094 0.147 0.000 1.047 73 V CA 1.794 64.163 62.300 0.115 0.000 1.035 73 V CB -1.017 30.862 31.823 0.092 0.000 0.658 73 V HN 0.472 nan 8.190 nan 0.000 0.452 74 A N 0.302 123.166 122.820 0.073 0.000 1.908 74 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 74 A C 2.428 180.043 177.584 0.052 0.000 1.181 74 A CA 2.264 54.338 52.037 0.062 0.000 0.627 74 A CB -0.831 18.183 19.000 0.023 0.000 0.818 74 A HN 0.582 nan 8.150 nan 0.000 0.445 75 A N -0.297 122.535 122.820 0.020 0.000 1.972 75 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 75 A C 1.867 179.425 177.584 -0.044 0.000 1.169 75 A CA 1.624 53.655 52.037 -0.009 0.000 0.635 75 A CB -0.494 18.495 19.000 -0.018 0.000 0.810 75 A HN 0.661 nan 8.150 nan 0.000 0.446 76 E N -1.861 118.297 120.200 -0.070 0.000 2.204 76 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 76 E C 0.276 176.611 176.600 -0.442 0.000 0.989 76 E CA 1.016 57.263 56.400 -0.255 0.000 0.824 76 E CB -0.129 29.379 29.700 -0.319 0.000 0.756 76 E HN 0.836 nan 8.360 nan 0.000 0.477 77 Y N -0.614 119.662 120.300 -0.040 0.000 2.696 77 Y HA 0.304 4.854 4.550 -0.000 0.000 0.260 77 Y C 1.233 177.106 175.900 -0.045 0.000 1.165 77 Y CA -0.015 58.056 58.100 -0.048 0.000 1.189 77 Y CB 1.086 39.498 38.460 -0.080 0.000 1.180 77 Y HN 0.038 nan 8.280 nan 0.000 0.538 78 G N 0.452 109.280 108.800 0.048 0.000 2.187 78 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.261 78 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.261 78 G C 0.096 175.015 174.900 0.033 0.000 1.000 78 G CA 0.436 45.554 45.100 0.030 0.000 0.718 78 G HN 0.181 nan 8.290 nan 0.000 0.519 79 V N 0.842 120.782 119.914 0.043 0.000 2.614 79 V HA 0.300 4.420 4.120 -0.000 0.000 0.291 79 V C 0.823 176.926 176.094 0.015 0.000 1.049 79 V CA -0.129 62.185 62.300 0.023 0.000 1.038 79 V CB 1.543 33.377 31.823 0.018 0.000 0.980 79 V HN 0.439 nan 8.190 nan 0.000 0.481 80 D N 7.644 128.051 120.400 0.010 0.000 2.382 80 D HA 0.088 4.728 4.640 -0.000 0.000 0.259 80 D C -0.895 175.402 176.300 -0.005 0.000 1.224 80 D CA -1.702 52.300 54.000 0.002 0.000 0.894 80 D CB 1.319 42.120 40.800 0.002 0.000 1.127 80 D HN 0.280 nan 8.370 nan 0.000 0.487 81 P HA -0.210 nan 4.420 nan 0.000 0.219 81 P C 0.891 178.164 177.300 -0.046 0.000 1.144 81 P CA 1.030 64.116 63.100 -0.024 0.000 0.806 81 P CB 0.219 31.905 31.700 -0.024 0.000 0.771 82 R N 0.084 120.555 120.500 -0.048 0.000 2.235 82 R HA 0.039 4.379 4.340 -0.000 0.000 0.213 82 R C 1.454 177.681 176.300 -0.121 0.000 1.059 82 R CA 0.698 56.749 56.100 -0.082 0.000 0.997 82 R CB -0.122 30.142 30.300 -0.061 0.000 0.884 82 R HN 0.293 nan 8.270 nan 0.000 0.462 83 K N 0.873 121.242 120.400 -0.052 0.000 2.811 83 K HA 0.258 4.578 4.320 -0.000 0.000 0.217 83 K C -0.348 176.311 176.600 0.098 0.000 1.115 83 K CA 0.013 56.316 56.287 0.027 0.000 1.179 83 K CB 0.516 33.087 32.500 0.118 0.000 0.994 83 K HN 0.066 nan 8.250 nan 0.000 0.464 84 I N 1.649 122.192 120.570 -0.045 0.000 2.321 84 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 84 I C -0.584 175.507 176.117 -0.044 0.000 0.998 84 I CA -0.794 60.519 61.300 0.020 0.000 1.227 84 I CB 0.471 38.452 38.000 -0.031 0.000 1.368 84 I HN 0.029 nan 8.210 nan 0.000 0.466 85 Y N 3.848 124.132 120.300 -0.028 0.000 2.567 85 Y HA 0.411 4.960 4.550 -0.000 0.000 0.333 85 Y C 0.049 175.898 175.900 -0.085 0.000 1.106 85 Y CA -1.104 56.990 58.100 -0.009 0.000 1.157 85 Y CB 1.148 39.654 38.460 0.076 0.000 1.277 85 Y HN 0.581 nan 8.280 nan 0.000 0.490 86 D N -1.864 118.591 120.400 0.091 0.000 2.621 86 D HA 0.198 4.838 4.640 -0.000 0.000 0.255 86 D C -0.265 176.013 176.300 -0.036 0.000 1.122 86 D CA -0.609 53.312 54.000 -0.132 0.000 1.096 86 D CB 0.289 41.047 40.800 -0.070 0.000 1.282 86 D HN 0.384 nan 8.370 nan 0.000 0.619 87 Y N -0.650 119.749 120.300 0.165 0.000 2.571 87 Y HA 0.068 4.617 4.550 -0.000 0.000 0.294 87 Y C 2.252 178.295 175.900 0.238 0.000 1.141 87 Y CA 0.489 58.731 58.100 0.236 0.000 1.308 87 Y CB -0.296 38.291 38.460 0.210 0.000 1.002 87 Y HN 0.232 nan 8.280 nan 0.000 0.551 88 S N 0.175 116.043 115.700 0.281 0.000 2.387 88 S HA -0.091 4.379 4.470 -0.000 0.000 0.221 88 S C 1.495 176.221 174.600 0.209 0.000 1.041 88 S CA 1.019 59.343 58.200 0.206 0.000 0.959 88 S CB -0.313 62.969 63.200 0.136 0.000 0.843 88 S HN 0.672 nan 8.310 nan 0.000 0.488 89 N N 1.376 120.206 118.700 0.217 0.000 2.314 89 N HA 0.090 4.830 4.740 -0.000 0.000 0.200 89 N C 0.924 176.653 175.510 0.365 0.000 1.135 89 N CA -0.148 53.035 53.050 0.222 0.000 0.835 89 N CB -0.686 37.888 38.487 0.144 0.000 0.989 89 N HN 0.277 nan 8.380 nan 0.000 0.478 90 F N 2.142 122.222 119.950 0.216 0.000 2.063 90 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 90 F C 1.343 177.178 175.800 0.057 0.000 1.109 90 F CA 1.785 59.882 58.000 0.162 0.000 1.212 90 F CB -0.406 38.734 39.000 0.232 0.000 0.973 90 F HN 0.072 nan 8.300 nan 0.000 0.480 91 D N 0.376 120.753 120.400 -0.038 0.000 2.315 91 D HA -0.210 4.430 4.640 -0.000 0.000 0.211 91 D C 1.858 178.064 176.300 -0.157 0.000 0.977 91 D CA 1.131 55.007 54.000 -0.207 0.000 0.894 91 D CB -0.355 40.422 40.800 -0.038 0.000 0.910 91 D HN 0.489 nan 8.370 nan 0.000 0.490 92 K N 0.789 121.186 120.400 -0.004 0.000 2.365 92 K HA -0.042 4.278 4.320 -0.000 0.000 0.199 92 K C 2.332 178.971 176.600 0.065 0.000 1.045 92 K CA 0.190 56.530 56.287 0.089 0.000 0.962 92 K CB -0.106 32.522 32.500 0.214 0.000 0.759 92 K HN 0.366 nan 8.250 nan 0.000 0.469 93 I N -2.003 118.450 120.570 -0.195 0.000 2.530 93 I HA -0.178 3.992 4.170 -0.000 0.000 0.257 93 I C 2.122 178.117 176.117 -0.202 0.000 1.179 93 I CA 1.170 62.266 61.300 -0.339 0.000 1.440 93 I CB -0.488 37.084 38.000 -0.713 0.000 1.087 93 I HN -0.095 nan 8.210 nan 0.000 0.440 94 A N 1.608 124.311 122.820 -0.195 0.000 2.076 94 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 94 A C 2.437 179.974 177.584 -0.078 0.000 1.160 94 A CA 1.903 53.857 52.037 -0.138 0.000 0.653 94 A CB -0.619 18.309 19.000 -0.119 0.000 0.801 94 A HN 0.626 nan 8.150 nan 0.000 0.455 95 K N -0.579 119.795 120.400 -0.043 0.000 2.426 95 K HA -0.046 4.274 4.320 -0.000 0.000 0.193 95 K C -0.536 176.058 176.600 -0.010 0.000 1.028 95 K CA 0.346 56.623 56.287 -0.016 0.000 1.047 95 K CB 0.126 32.631 32.500 0.007 0.000 0.821 95 K HN 0.307 nan 8.250 nan 0.000 0.513 96 D N 1.157 121.547 120.400 -0.016 0.000 2.392 96 D HA 0.116 4.756 4.640 -0.000 0.000 0.228 96 D C -1.787 174.487 176.300 -0.044 0.000 1.074 96 D CA -2.480 51.513 54.000 -0.011 0.000 0.838 96 D CB 1.921 42.736 40.800 0.025 0.000 1.067 96 D HN -0.009 nan 8.370 nan 0.000 0.511 97 P HA -0.070 nan 4.420 nan 0.000 0.229 97 P C 0.802 178.068 177.300 -0.057 0.000 1.160 97 P CA 0.345 63.417 63.100 -0.046 0.000 0.777 97 P CB 0.564 32.248 31.700 -0.028 0.000 0.814 98 K N -0.131 120.240 120.400 -0.048 0.000 2.432 98 K HA 0.127 4.446 4.320 -0.000 0.000 0.196 98 K C 1.073 177.614 176.600 -0.099 0.000 1.038 98 K CA 0.099 56.354 56.287 -0.054 0.000 0.986 98 K CB -0.155 32.331 32.500 -0.024 0.000 0.782 98 K HN 0.349 nan 8.250 nan 0.000 0.485 99 I N 2.115 122.614 120.570 -0.118 0.000 2.291 99 I HA 0.027 4.197 4.170 -0.000 0.000 0.290 99 I C 0.676 176.647 176.117 -0.243 0.000 1.050 99 I CA -0.127 61.069 61.300 -0.174 0.000 1.245 99 I CB 0.975 38.877 38.000 -0.165 0.000 1.405 99 I HN -0.070 nan 8.210 nan 0.000 0.478 100 D N 5.164 125.320 120.400 -0.406 0.000 2.277 100 D HA 0.195 4.835 4.640 -0.000 0.000 0.209 100 D C 0.634 176.680 176.300 -0.423 0.000 0.970 100 D CA 0.633 54.331 54.000 -0.504 0.000 0.874 100 D CB 0.902 41.079 40.800 -1.040 0.000 0.982 100 D HN 0.593 nan 8.370 nan 0.000 0.504 101 A N 0.259 122.773 122.820 -0.510 0.000 2.588 101 A HA 0.576 4.896 4.320 -0.000 0.000 0.290 101 A C -1.119 176.393 177.584 -0.120 0.000 1.136 101 A CA -0.625 51.254 52.037 -0.263 0.000 0.681 101 A CB 1.507 20.355 19.000 -0.253 0.000 1.282 101 A HN -0.034 nan 8.150 nan 0.000 0.421 102 V N -2.307 117.632 119.914 0.042 0.000 2.960 102 V HA 0.856 4.976 4.120 -0.000 0.000 0.315 102 V C -1.297 175.005 176.094 0.348 0.000 1.087 102 V CA -0.763 61.652 62.300 0.192 0.000 0.982 102 V CB 1.836 33.770 31.823 0.185 0.000 1.039 102 V HN 1.262 nan 8.190 nan 0.000 0.437 103 Y N 3.850 124.286 120.300 0.227 0.000 2.363 103 Y HA 0.626 5.176 4.550 -0.000 0.000 0.325 103 Y C -0.361 175.565 175.900 0.044 0.000 0.984 103 Y CA -2.198 56.007 58.100 0.175 0.000 1.248 103 Y CB 1.176 39.746 38.460 0.184 0.000 1.116 103 Y HN 0.734 nan 8.280 nan 0.000 0.470 104 I N 7.746 128.512 120.570 0.328 0.000 2.363 104 I HA 0.188 4.358 4.170 -0.000 0.000 0.292 104 I C 0.189 176.280 176.117 -0.043 0.000 1.075 104 I CA 0.339 61.656 61.300 0.028 0.000 1.333 104 I CB 0.548 38.494 38.000 -0.091 0.000 1.415 104 I HN 0.537 nan 8.210 nan 0.000 0.502 105 I N 7.587 128.084 120.570 -0.123 0.000 3.176 105 I HA 0.255 4.425 4.170 -0.000 0.000 0.339 105 I C -0.112 175.947 176.117 -0.097 0.000 1.505 105 I CA -0.051 61.193 61.300 -0.093 0.000 0.969 105 I CB -0.049 37.856 38.000 -0.158 0.000 1.636 105 I HN 0.412 nan 8.210 nan 0.000 0.523 106 L N 2.262 123.399 121.223 -0.142 0.000 2.400 106 L HA 0.571 4.911 4.340 -0.000 0.000 0.264 106 L C -1.993 174.706 176.870 -0.286 0.000 1.061 106 L CA -1.933 52.758 54.840 -0.248 0.000 0.799 106 L CB 0.536 42.381 42.059 -0.357 0.000 1.240 106 L HN -0.060 nan 8.230 nan 0.000 0.461 107 P HA 0.039 nan 4.420 nan 0.000 0.269 107 P C -0.274 176.563 177.300 -0.773 0.000 1.217 107 P CA -0.180 62.129 63.100 -1.319 0.000 0.783 107 P CB 0.399 31.058 31.700 -1.735 0.000 0.898 108 N N 0.885 119.125 118.700 -0.768 0.000 2.049 108 N HA -0.193 4.547 4.740 -0.000 0.000 0.198 108 N C 1.692 176.866 175.510 -0.559 0.000 1.030 108 N CA 2.267 54.843 53.050 -0.789 0.000 0.870 108 N CB -1.317 37.033 38.487 -0.229 0.000 1.045 108 N HN 0.549 nan 8.380 nan 0.000 0.434 109 S N -0.416 115.120 115.700 -0.273 0.000 2.507 109 S HA 0.008 4.477 4.470 -0.000 0.000 0.235 109 S C 1.519 176.064 174.600 -0.091 0.000 0.988 109 S CA 0.452 58.571 58.200 -0.135 0.000 0.944 109 S CB -0.075 63.083 63.200 -0.071 0.000 0.762 109 S HN 0.079 nan 8.310 nan 0.000 0.526 110 L N 0.882 122.035 121.223 -0.116 0.000 2.585 110 L HA 0.348 4.688 4.340 -0.000 0.000 0.226 110 L C 2.025 179.010 176.870 0.193 0.000 1.113 110 L CA 0.464 55.315 54.840 0.019 0.000 0.876 110 L CB -1.062 40.932 42.059 -0.107 0.000 1.072 110 L HN 0.432 nan 8.230 nan 0.000 0.468 111 H N -0.493 118.572 119.070 -0.008 0.000 2.251 111 H HA -0.212 4.344 4.556 -0.000 0.000 0.294 111 H C 2.141 177.523 175.328 0.089 0.000 1.078 111 H CA 1.137 57.205 56.048 0.034 0.000 1.246 111 H CB 0.207 29.979 29.762 0.017 0.000 1.358 111 H HN 0.383 nan 8.280 nan 0.000 0.488 112 A N 1.288 124.238 122.820 0.216 0.000 1.903 112 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 112 A C 2.146 179.799 177.584 0.116 0.000 1.191 112 A CA 2.167 54.293 52.037 0.149 0.000 0.638 112 A CB -0.680 18.381 19.000 0.101 0.000 0.823 112 A HN 0.524 nan 8.150 nan 0.000 0.451 113 E N -1.221 119.027 120.200 0.080 0.000 2.048 113 E HA -0.231 4.119 4.350 -0.000 0.000 0.202 113 E C 1.703 178.228 176.600 -0.124 0.000 1.021 113 E CA 1.849 58.219 56.400 -0.050 0.000 0.825 113 E CB -0.367 29.246 29.700 -0.144 0.000 0.756 113 E HN 0.706 nan 8.360 nan 0.000 0.454 114 F N 0.342 120.269 119.950 -0.038 0.000 2.325 114 F HA -0.062 4.464 4.527 -0.000 0.000 0.299 114 F C 2.279 178.097 175.800 0.029 0.000 1.090 114 F CA 0.808 58.767 58.000 -0.068 0.000 1.392 114 F CB -0.430 38.401 39.000 -0.281 0.000 1.053 114 F HN 0.031 nan 8.300 nan 0.000 0.521 115 A N 0.579 123.486 122.820 0.145 0.000 1.877 115 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 115 A C 2.251 179.840 177.584 0.007 0.000 1.186 115 A CA 1.639 53.675 52.037 -0.001 0.000 0.620 115 A CB -1.035 18.014 19.000 0.081 0.000 0.822 115 A HN 0.356 nan 8.150 nan 0.000 0.443 116 I N -1.007 119.660 120.570 0.161 0.000 2.179 116 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 116 I C 2.784 178.999 176.117 0.162 0.000 1.088 116 I CA 1.483 62.919 61.300 0.228 0.000 1.357 116 I CB -0.358 37.727 38.000 0.142 0.000 1.051 116 I HN 0.281 nan 8.210 nan 0.000 0.409 117 R N 0.671 121.238 120.500 0.112 0.000 2.096 117 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 117 R C 2.453 178.814 176.300 0.102 0.000 1.127 117 R CA 1.380 57.556 56.100 0.126 0.000 0.968 117 R CB -0.419 29.996 30.300 0.191 0.000 0.861 117 R HN 0.378 nan 8.270 nan 0.000 0.440 118 A N 0.567 123.472 122.820 0.142 0.000 1.902 118 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 118 A C 1.783 179.310 177.584 -0.096 0.000 1.181 118 A CA 1.190 53.198 52.037 -0.048 0.000 0.623 118 A CB -0.517 18.455 19.000 -0.047 0.000 0.818 118 A HN 0.183 nan 8.150 nan 0.000 0.443 119 F N 0.172 120.135 119.950 0.022 0.000 2.186 119 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 119 F C 2.191 177.964 175.800 -0.045 0.000 1.090 119 F CA 1.494 59.483 58.000 -0.019 0.000 1.307 119 F CB -0.342 38.662 39.000 0.006 0.000 1.019 119 F HN 0.143 nan 8.300 nan 0.000 0.489 120 K N -0.330 120.160 120.400 0.149 0.000 2.283 120 K HA 0.027 4.347 4.320 -0.000 0.000 0.202 120 K C 1.811 178.407 176.600 -0.007 0.000 1.048 120 K CA 0.865 57.187 56.287 0.057 0.000 0.948 120 K CB -0.232 32.291 32.500 0.039 0.000 0.742 120 K HN 0.163 nan 8.250 nan 0.000 0.458 121 A N 0.514 123.303 122.820 -0.053 0.000 2.278 121 A HA 0.234 4.554 4.320 -0.000 0.000 0.212 121 A C 1.048 178.569 177.584 -0.105 0.000 1.213 121 A CA 0.490 52.453 52.037 -0.124 0.000 0.840 121 A CB -0.348 18.495 19.000 -0.262 0.000 0.866 121 A HN 0.334 nan 8.150 nan 0.000 0.489 122 G N 0.022 108.792 108.800 -0.051 0.000 2.246 122 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.273 122 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.273 122 G C -0.122 174.709 174.900 -0.114 0.000 1.055 122 G CA 0.548 45.612 45.100 -0.061 0.000 0.851 122 G HN 0.428 nan 8.290 nan 0.000 0.500 123 K N -0.524 119.813 120.400 -0.104 0.000 2.340 123 K HA 0.583 4.903 4.320 -0.000 0.000 0.244 123 K C 0.126 176.651 176.600 -0.125 0.000 0.973 123 K CA -0.971 55.218 56.287 -0.165 0.000 0.828 123 K CB 1.192 33.588 32.500 -0.173 0.000 1.226 123 K HN 0.397 nan 8.250 nan 0.000 0.437 124 H N -0.821 118.262 119.070 0.022 0.000 2.544 124 H HA 0.414 4.970 4.556 -0.000 0.000 0.365 124 H C -0.284 175.016 175.328 -0.047 0.000 1.268 124 H CA -0.401 55.720 56.048 0.122 0.000 1.400 124 H CB 0.975 30.842 29.762 0.174 0.000 1.538 124 H HN 0.038 nan 8.280 nan 0.000 0.597 125 V N 1.943 121.924 119.914 0.113 0.000 2.638 125 V HA 0.215 4.335 4.120 -0.000 0.000 0.306 125 V C -0.731 175.401 176.094 0.062 0.000 1.052 125 V CA -0.795 61.469 62.300 -0.060 0.000 0.885 125 V CB 1.683 33.245 31.823 -0.435 0.000 0.999 125 V HN 0.604 nan 8.190 nan 0.000 0.424 126 M N 5.598 125.221 119.600 0.037 0.000 2.125 126 M HA 0.665 5.145 4.480 -0.000 0.000 0.321 126 M C -1.074 175.185 176.300 -0.067 0.000 0.983 126 M CA 0.056 55.298 55.300 -0.097 0.000 0.934 126 M CB 1.083 33.474 32.600 -0.348 0.000 1.542 126 M HN 0.794 nan 8.290 nan 0.000 0.424 127 C N 4.796 124.074 119.300 -0.037 0.000 2.455 127 C HA 0.667 5.127 4.460 -0.000 0.000 0.320 127 C C 0.024 174.998 174.990 -0.027 0.000 1.226 127 C CA -0.540 58.455 59.018 -0.037 0.000 1.569 127 C CB 1.237 28.938 27.740 -0.065 0.000 2.200 127 C HN 0.905 nan 8.230 nan 0.000 0.491 128 E N 2.477 122.658 120.200 -0.032 0.000 2.409 128 E HA 0.243 4.593 4.350 -0.000 0.000 0.257 128 E C -0.246 176.356 176.600 0.003 0.000 1.150 128 E CA 0.177 56.611 56.400 0.058 0.000 0.942 128 E CB 0.891 30.664 29.700 0.122 0.000 0.979 128 E HN 0.751 nan 8.360 nan 0.000 0.447 129 K N 1.173 121.538 120.400 -0.058 0.000 2.087 129 K HA 0.479 4.799 4.320 -0.000 0.000 0.255 129 K C -2.462 174.168 176.600 0.050 0.000 0.988 129 K CA -1.678 54.532 56.287 -0.129 0.000 0.915 129 K CB 0.015 32.189 32.500 -0.544 0.000 1.043 129 K HN 0.090 nan 8.250 nan 0.000 0.457 130 P HA -0.015 nan 4.420 nan 0.000 0.276 130 P C 0.501 177.872 177.300 0.119 0.000 1.230 130 P CA -0.409 62.701 63.100 0.017 0.000 0.776 130 P CB 1.112 32.824 31.700 0.020 0.000 0.888 131 M N 2.824 122.487 119.600 0.105 0.000 2.405 131 M HA -0.264 4.215 4.480 -0.000 0.000 0.256 131 M C 0.508 176.964 176.300 0.259 0.000 1.067 131 M CA 2.767 58.177 55.300 0.183 0.000 1.073 131 M CB -0.363 32.318 32.600 0.135 0.000 1.273 131 M HN 0.582 nan 8.290 nan 0.000 0.443 132 A N -2.234 120.656 122.820 0.117 0.000 2.529 132 A HA 0.503 4.823 4.320 -0.000 0.000 0.296 132 A C 0.326 177.913 177.584 0.006 0.000 1.205 132 A CA -0.024 52.044 52.037 0.052 0.000 0.671 132 A CB 0.426 19.471 19.000 0.076 0.000 1.301 132 A HN 0.447 nan 8.150 nan 0.000 0.450 133 T N -1.540 113.009 114.554 -0.008 0.000 3.145 133 T HA 0.477 4.827 4.350 -0.000 0.000 0.255 133 T C 0.288 174.998 174.700 0.016 0.000 1.039 133 T CA 0.633 62.736 62.100 0.006 0.000 0.928 133 T CB -0.952 67.912 68.868 -0.006 0.000 1.029 133 T HN 1.882 nan 8.240 nan 0.000 0.554 134 S N -0.782 114.927 115.700 0.014 0.000 2.537 134 S HA 0.484 4.954 4.470 -0.000 0.000 0.271 134 S C 0.604 175.203 174.600 -0.001 0.000 1.148 134 S CA -0.605 57.599 58.200 0.007 0.000 0.868 134 S CB 1.462 64.664 63.200 0.003 0.000 1.115 134 S HN -0.110 nan 8.310 nan 0.000 0.461 135 V N 2.213 122.114 119.914 -0.022 0.000 2.295 135 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 135 V C 3.095 179.169 176.094 -0.033 0.000 1.049 135 V CA 2.588 64.859 62.300 -0.048 0.000 1.024 135 V CB -1.681 30.085 31.823 -0.096 0.000 0.648 135 V HN 1.070 nan 8.190 nan 0.000 0.447 136 A N 0.050 122.854 122.820 -0.027 0.000 1.892 136 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 136 A C 2.019 179.604 177.584 0.002 0.000 1.188 136 A CA 2.336 54.363 52.037 -0.017 0.000 0.631 136 A CB -0.782 18.209 19.000 -0.014 0.000 0.822 136 A HN 0.537 nan 8.150 nan 0.000 0.447 137 D N -0.690 119.717 120.400 0.012 0.000 2.144 137 D HA -0.115 4.524 4.640 -0.000 0.000 0.199 137 D C 2.020 178.351 176.300 0.051 0.000 0.984 137 D CA 1.274 55.293 54.000 0.033 0.000 0.834 137 D CB -0.564 40.257 40.800 0.036 0.000 0.955 137 D HN 0.472 nan 8.370 nan 0.000 0.465 138 C N 0.172 119.497 119.300 0.042 0.000 2.429 138 C HA -0.119 4.340 4.460 -0.000 0.000 0.277 138 C C 2.685 177.706 174.990 0.050 0.000 1.262 138 C CA 0.488 59.541 59.018 0.057 0.000 1.733 138 C CB -0.779 26.983 27.740 0.036 0.000 2.010 138 C HN 0.328 nan 8.230 nan 0.000 0.483 139 Q N 0.893 120.705 119.800 0.021 0.000 2.124 139 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 139 Q C 2.293 178.306 176.000 0.021 0.000 0.977 139 Q CA 1.612 57.422 55.803 0.011 0.000 0.850 139 Q CB -0.321 28.410 28.738 -0.011 0.000 0.901 139 Q HN 0.554 nan 8.270 nan 0.000 0.429 140 R N -0.840 119.678 120.500 0.030 0.000 2.096 140 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 140 R C 2.330 178.669 176.300 0.065 0.000 1.127 140 R CA 1.741 57.863 56.100 0.037 0.000 0.968 140 R CB -0.257 30.067 30.300 0.040 0.000 0.861 140 R HN 0.381 nan 8.270 nan 0.000 0.440 141 M N 0.032 119.695 119.600 0.105 0.000 2.099 141 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 141 M C 2.215 178.589 176.300 0.123 0.000 1.067 141 M CA 1.643 57.058 55.300 0.191 0.000 1.124 141 M CB -0.246 32.485 32.600 0.218 0.000 1.353 141 M HN 0.088 nan 8.290 nan 0.000 0.410 142 I N 0.295 120.905 120.570 0.067 0.000 2.226 142 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 142 I C 1.906 177.978 176.117 -0.075 0.000 1.100 142 I CA 1.117 62.420 61.300 0.005 0.000 1.374 142 I CB -0.605 37.409 38.000 0.024 0.000 1.057 142 I HN 0.299 nan 8.210 nan 0.000 0.413 143 D N 1.146 121.517 120.400 -0.049 0.000 2.097 143 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 143 D C 2.295 178.516 176.300 -0.131 0.000 0.989 143 D CA 1.662 55.620 54.000 -0.071 0.000 0.827 143 D CB -0.194 40.586 40.800 -0.033 0.000 0.966 143 D HN 0.343 nan 8.370 nan 0.000 0.456 144 A N 1.295 124.045 122.820 -0.116 0.000 1.940 144 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 144 A C 2.331 179.561 177.584 -0.591 0.000 1.176 144 A CA 2.321 54.263 52.037 -0.158 0.000 0.631 144 A CB -0.657 18.406 19.000 0.106 0.000 0.814 144 A HN 0.250 nan 8.150 nan 0.000 0.446 145 A N -0.078 122.143 122.820 -0.998 0.000 1.858 145 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 145 A C 2.109 179.328 177.584 -0.607 0.000 1.190 145 A CA 1.866 53.014 52.037 -1.482 0.000 0.617 145 A CB -0.485 17.971 19.000 -0.905 0.000 0.827 145 A HN 0.534 nan 8.150 nan 0.000 0.443 146 K N -0.362 119.836 120.400 -0.337 0.000 2.147 146 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 146 K C 2.134 178.642 176.600 -0.153 0.000 1.049 146 K CA 1.000 57.178 56.287 -0.183 0.000 0.936 146 K CB -0.260 32.172 32.500 -0.114 0.000 0.722 146 K HN 0.459 nan 8.250 nan 0.000 0.446 147 A N 1.025 123.745 122.820 -0.167 0.000 1.968 147 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 147 A C 2.165 179.689 177.584 -0.101 0.000 1.169 147 A CA 1.452 53.425 52.037 -0.107 0.000 0.638 147 A CB -0.266 18.684 19.000 -0.083 0.000 0.812 147 A HN 0.290 nan 8.150 nan 0.000 0.446 148 A N -1.112 121.618 122.820 -0.149 0.000 2.218 148 A HA 0.183 4.503 4.320 -0.000 0.000 0.209 148 A C 0.899 178.431 177.584 -0.087 0.000 1.168 148 A CA 0.635 52.616 52.037 -0.093 0.000 0.804 148 A CB -0.677 18.297 19.000 -0.044 0.000 0.834 148 A HN 0.734 nan 8.150 nan 0.000 0.482 149 N N -0.765 117.870 118.700 -0.107 0.000 2.727 149 N HA -0.144 4.596 4.740 -0.000 0.000 0.251 149 N C -0.983 174.507 175.510 -0.033 0.000 1.040 149 N CA 0.510 53.524 53.050 -0.060 0.000 0.712 149 N CB -0.461 38.005 38.487 -0.035 0.000 0.912 149 N HN 0.295 nan 8.380 nan 0.000 0.545 150 K N 0.834 121.210 120.400 -0.040 0.000 2.433 150 K HA 0.465 4.785 4.320 -0.000 0.000 0.252 150 K C -0.307 176.452 176.600 0.266 0.000 1.015 150 K CA -0.559 55.776 56.287 0.080 0.000 0.860 150 K CB 1.231 33.770 32.500 0.065 0.000 1.359 150 K HN 0.125 nan 8.250 nan 0.000 0.452 151 K N 1.002 121.769 120.400 0.610 0.000 2.098 151 K HA 0.453 4.773 4.320 -0.000 0.000 0.258 151 K C -0.363 176.509 176.600 0.454 0.000 0.973 151 K CA -0.741 55.771 56.287 0.376 0.000 0.898 151 K CB 1.178 33.807 32.500 0.214 0.000 1.057 151 K HN 0.340 nan 8.250 nan 0.000 0.447 152 L N 3.906 125.333 121.223 0.340 0.000 2.342 152 L HA 0.437 4.776 4.340 -0.000 0.000 0.276 152 L C -1.289 175.725 176.870 0.240 0.000 0.997 152 L CA -0.518 54.553 54.840 0.386 0.000 0.838 152 L CB 1.317 43.614 42.059 0.397 0.000 1.224 152 L HN 0.702 nan 8.230 nan 0.000 0.416 153 M N 5.212 124.929 119.600 0.194 0.000 2.393 153 M HA 0.504 4.984 4.480 -0.000 0.000 0.316 153 M C -1.354 175.027 176.300 0.135 0.000 1.087 153 M CA -0.739 54.664 55.300 0.172 0.000 0.937 153 M CB 1.960 34.641 32.600 0.135 0.000 1.668 153 M HN 0.361 nan 8.290 nan 0.000 0.438 154 I N 3.319 124.004 120.570 0.192 0.000 2.359 154 I HA 0.280 4.450 4.170 -0.000 0.000 0.294 154 I C 1.110 177.269 176.117 0.070 0.000 0.987 154 I CA -0.461 60.907 61.300 0.114 0.000 1.225 154 I CB 1.063 39.171 38.000 0.180 0.000 1.366 154 I HN 0.919 nan 8.210 nan 0.000 0.466 155 G N 6.427 115.199 108.800 -0.047 0.000 2.894 155 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.265 155 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.265 155 G C -0.241 174.621 174.900 -0.064 0.000 0.735 155 G CA -0.004 45.107 45.100 0.019 0.000 2.064 155 G HN 0.477 nan 8.290 nan 0.000 0.590 156 Y N 0.901 121.233 120.300 0.054 0.000 2.724 156 Y HA 0.147 4.697 4.550 -0.000 0.000 0.332 156 Y C 2.113 177.996 175.900 -0.028 0.000 1.276 156 Y CA -0.960 57.042 58.100 -0.163 0.000 1.597 156 Y CB 0.341 38.382 38.460 -0.699 0.000 1.584 156 Y HN 0.595 nan 8.280 nan 0.000 0.478 157 R N -1.372 119.262 120.500 0.224 0.000 2.170 157 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 157 R C 1.258 177.637 176.300 0.131 0.000 1.145 157 R CA 1.899 58.125 56.100 0.210 0.000 0.984 157 R CB -1.148 29.214 30.300 0.104 0.000 0.869 157 R HN 0.498 nan 8.270 nan 0.000 0.455 158 C N 0.699 120.087 119.300 0.147 0.000 2.456 158 C HA 0.036 4.496 4.460 -0.000 0.000 0.279 158 C C 1.782 176.747 174.990 -0.041 0.000 1.427 158 C CA 0.312 59.407 59.018 0.129 0.000 1.778 158 C CB -1.396 26.567 27.740 0.371 0.000 1.842 158 C HN 0.575 nan 8.230 nan 0.000 0.531 159 H N -2.220 116.650 119.070 -0.334 0.000 2.547 159 H HA -0.013 4.542 4.556 -0.000 0.000 0.266 159 H C 0.501 175.148 175.328 -1.136 0.000 0.988 159 H CA 0.737 56.307 56.048 -0.797 0.000 1.147 159 H CB 0.194 29.422 29.762 -0.890 0.000 1.365 159 H HN 0.583 nan 8.280 nan 0.000 0.589 160 Y N -0.521 119.765 120.300 -0.022 0.000 2.707 160 Y HA 0.136 4.686 4.550 -0.000 0.000 0.249 160 Y C -0.211 175.647 175.900 -0.071 0.000 1.166 160 Y CA -0.869 57.186 58.100 -0.074 0.000 1.184 160 Y CB 0.375 38.784 38.460 -0.084 0.000 1.240 160 Y HN 0.023 nan 8.280 nan 0.000 0.547 161 D N 1.378 121.763 120.400 -0.024 0.000 2.295 161 D HA 0.205 4.845 4.640 -0.000 0.000 0.248 161 D C -1.857 174.435 176.300 -0.014 0.000 1.154 161 D CA -2.135 51.853 54.000 -0.021 0.000 0.857 161 D CB 1.629 42.420 40.800 -0.016 0.000 1.117 161 D HN -0.085 nan 8.370 nan 0.000 0.468 162 P HA -0.214 nan 4.420 nan 0.000 0.216 162 P C 1.399 178.707 177.300 0.013 0.000 1.157 162 P CA 1.358 64.465 63.100 0.012 0.000 0.880 162 P CB 0.094 31.809 31.700 0.025 0.000 0.791 163 M N -1.751 117.861 119.600 0.021 0.000 2.254 163 M HA -0.057 4.423 4.480 -0.000 0.000 0.265 163 M C 1.741 178.066 176.300 0.042 0.000 1.066 163 M CA 1.285 56.603 55.300 0.029 0.000 1.123 163 M CB -1.595 31.023 32.600 0.031 0.000 1.388 163 M HN 0.039 nan 8.290 nan 0.000 0.425 164 N N 0.067 118.794 118.700 0.045 0.000 2.216 164 N HA -0.091 4.648 4.740 -0.000 0.000 0.183 164 N C 1.676 177.197 175.510 0.019 0.000 1.017 164 N CA 0.857 53.958 53.050 0.085 0.000 0.861 164 N CB 0.076 38.620 38.487 0.096 0.000 0.986 164 N HN 0.245 nan 8.380 nan 0.000 0.428 165 R N 1.182 121.658 120.500 -0.040 0.000 2.115 165 R HA 0.044 4.384 4.340 -0.000 0.000 0.230 165 R C 2.034 178.324 176.300 -0.017 0.000 1.111 165 R CA 0.664 56.726 56.100 -0.063 0.000 0.976 165 R CB -0.978 29.279 30.300 -0.072 0.000 0.870 165 R HN 0.199 nan 8.270 nan 0.000 0.445 166 A N 1.188 124.010 122.820 0.005 0.000 1.930 166 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 166 A C 2.356 179.954 177.584 0.024 0.000 1.175 166 A CA 1.658 53.703 52.037 0.014 0.000 0.627 166 A CB -0.472 18.539 19.000 0.019 0.000 0.815 166 A HN 0.317 nan 8.150 nan 0.000 0.443 167 A N -0.696 122.151 122.820 0.046 0.000 1.930 167 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 167 A C 2.180 179.797 177.584 0.055 0.000 1.175 167 A CA 1.607 53.681 52.037 0.063 0.000 0.627 167 A CB -0.759 18.308 19.000 0.112 0.000 0.815 167 A HN 0.347 nan 8.150 nan 0.000 0.443 168 V N 0.098 120.045 119.914 0.056 0.000 2.427 168 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 168 V C 2.513 178.612 176.094 0.008 0.000 1.051 168 V CA 2.317 64.641 62.300 0.039 0.000 1.048 168 V CB -0.522 31.311 31.823 0.016 0.000 0.666 168 V HN 0.692 nan 8.190 nan 0.000 0.456 169 K N 0.509 120.911 120.400 0.003 0.000 2.057 169 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 169 K C 2.062 178.660 176.600 -0.003 0.000 1.050 169 K CA 1.668 57.953 56.287 -0.003 0.000 0.935 169 K CB -0.165 32.333 32.500 -0.003 0.000 0.715 169 K HN 0.515 nan 8.250 nan 0.000 0.439 170 L N -0.820 120.404 121.223 0.002 0.000 2.291 170 L HA 0.051 4.391 4.340 -0.000 0.000 0.214 170 L C 1.763 178.628 176.870 -0.008 0.000 1.120 170 L CA 1.325 56.164 54.840 -0.002 0.000 0.799 170 L CB -0.332 41.728 42.059 0.002 0.000 0.925 170 L HN 0.093 nan 8.230 nan 0.000 0.446 171 I N -0.655 119.909 120.570 -0.010 0.000 2.277 171 I HA -0.107 4.063 4.170 -0.000 0.000 0.243 171 I C 2.612 178.711 176.117 -0.030 0.000 1.094 171 I CA 0.559 61.844 61.300 -0.025 0.000 1.393 171 I CB -0.155 37.825 38.000 -0.034 0.000 1.078 171 I HN 0.205 nan 8.210 nan 0.000 0.417 172 R N 1.349 121.835 120.500 -0.024 0.000 2.120 172 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 172 R C 1.442 177.731 176.300 -0.018 0.000 1.123 172 R CA 1.129 57.215 56.100 -0.023 0.000 0.975 172 R CB -0.431 29.861 30.300 -0.013 0.000 0.866 172 R HN 0.412 nan 8.270 nan 0.000 0.446 173 E N 0.068 120.259 120.200 -0.015 0.000 2.416 173 E HA -0.010 4.340 4.350 -0.000 0.000 0.189 173 E C -0.209 176.382 176.600 -0.016 0.000 1.091 173 E CA -0.075 56.318 56.400 -0.013 0.000 0.889 173 E CB -0.234 29.460 29.700 -0.010 0.000 1.015 173 E HN 0.205 nan 8.360 nan 0.000 0.479 174 N N 1.377 120.065 118.700 -0.020 0.000 2.721 174 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 174 N C 0.484 175.982 175.510 -0.020 0.000 1.072 174 N CA 0.654 53.691 53.050 -0.022 0.000 0.710 174 N CB -0.881 37.594 38.487 -0.020 0.000 0.993 174 N HN 0.312 nan 8.380 nan 0.000 0.547 175 Q N -0.654 119.135 119.800 -0.018 0.000 2.369 175 Q HA 0.046 4.386 4.340 -0.000 0.000 0.206 175 Q C 1.248 177.239 176.000 -0.016 0.000 0.963 175 Q CA 0.924 56.718 55.803 -0.016 0.000 0.894 175 Q CB 0.186 28.916 28.738 -0.013 0.000 0.965 175 Q HN 0.631 nan 8.270 nan 0.000 0.475 176 L N -1.046 120.164 121.223 -0.021 0.000 2.640 176 L HA 0.259 4.599 4.340 -0.000 0.000 0.230 176 L C 1.007 177.862 176.870 -0.024 0.000 1.123 176 L CA 0.089 54.916 54.840 -0.022 0.000 0.900 176 L CB 0.081 42.123 42.059 -0.028 0.000 1.146 176 L HN 0.217 nan 8.230 nan 0.000 0.484 177 G N 1.387 110.173 108.800 -0.024 0.000 2.553 177 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.242 177 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.242 177 G C -0.191 174.690 174.900 -0.031 0.000 1.277 177 G CA -0.280 44.805 45.100 -0.024 0.000 0.910 177 G HN 0.210 nan 8.290 nan 0.000 0.576 178 K N 0.246 120.628 120.400 -0.030 0.000 2.368 178 K HA 0.454 4.774 4.320 -0.000 0.000 0.282 178 K C 0.541 177.113 176.600 -0.046 0.000 1.035 178 K CA -0.421 55.843 56.287 -0.037 0.000 0.973 178 K CB 0.014 32.497 32.500 -0.029 0.000 0.957 178 K HN 0.439 nan 8.250 nan 0.000 0.474 179 L N 3.920 125.104 121.223 -0.065 0.000 2.319 179 L HA 0.234 4.573 4.340 -0.000 0.000 0.280 179 L C 1.194 178.016 176.870 -0.079 0.000 1.099 179 L CA -0.164 54.624 54.840 -0.086 0.000 0.828 179 L CB 1.209 43.191 42.059 -0.129 0.000 1.150 179 L HN 0.991 nan 8.230 nan 0.000 0.442 180 G N 3.088 111.849 108.800 -0.065 0.000 2.695 180 G HA2 0.251 4.211 3.960 -0.000 0.000 0.205 180 G HA3 0.251 4.211 3.960 -0.000 0.000 0.205 180 G C -0.135 174.743 174.900 -0.037 0.000 1.068 180 G CA 0.056 45.130 45.100 -0.044 0.000 0.842 180 G HN 0.433 nan 8.290 nan 0.000 0.628 181 M N 1.596 121.167 119.600 -0.049 0.000 2.238 181 M HA 0.620 5.100 4.480 -0.000 0.000 0.278 181 M C -1.964 174.291 176.300 -0.075 0.000 1.040 181 M CA -0.623 54.659 55.300 -0.031 0.000 0.969 181 M CB 2.219 34.826 32.600 0.011 0.000 1.694 181 M HN -0.180 nan 8.290 nan 0.000 0.472 182 V N 3.802 123.648 119.914 -0.113 0.000 2.495 182 V HA 0.804 4.924 4.120 -0.000 0.000 0.298 182 V C -0.420 175.509 176.094 -0.276 0.000 1.031 182 V CA -0.465 61.725 62.300 -0.183 0.000 0.871 182 V CB 2.233 33.915 31.823 -0.235 0.000 0.988 182 V HN 0.882 nan 8.190 nan 0.000 0.432 183 T N 2.815 117.183 114.554 -0.310 0.000 2.841 183 T HA 0.715 5.065 4.350 -0.000 0.000 0.283 183 T C -0.164 174.378 174.700 -0.264 0.000 1.000 183 T CA -0.602 61.203 62.100 -0.491 0.000 0.977 183 T CB 1.738 70.322 68.868 -0.473 0.000 0.979 183 T HN 0.908 nan 8.240 nan 0.000 0.446 184 T N -0.292 114.097 114.554 -0.276 0.000 2.903 184 T HA 0.756 5.106 4.350 -0.000 0.000 0.299 184 T C -1.852 172.813 174.700 -0.057 0.000 1.093 184 T CA -0.838 61.242 62.100 -0.034 0.000 1.002 184 T CB 2.244 71.068 68.868 -0.074 0.000 1.127 184 T HN 0.396 nan 8.240 nan 0.000 0.488 185 D N 1.431 121.891 120.400 0.101 0.000 2.970 185 D HA 0.401 5.041 4.640 -0.000 0.000 0.230 185 D C -1.388 174.977 176.300 0.108 0.000 1.276 185 D CA -0.456 53.569 54.000 0.042 0.000 0.910 185 D CB 2.084 42.884 40.800 0.000 0.000 1.590 185 D HN 0.681 nan 8.370 nan 0.000 0.551 186 N N 0.486 119.260 118.700 0.124 0.000 2.519 186 N HA 0.504 5.243 4.740 -0.000 0.000 0.286 186 N C -1.445 174.119 175.510 0.089 0.000 1.079 186 N CA -0.434 52.689 53.050 0.120 0.000 0.878 186 N CB 1.810 40.435 38.487 0.231 0.000 1.375 186 N HN 0.071 nan 8.380 nan 0.000 0.514 187 S N 0.855 116.585 115.700 0.050 0.000 2.588 187 S HA 0.693 5.162 4.470 -0.000 0.000 0.275 187 S C -1.698 172.937 174.600 0.058 0.000 1.130 187 S CA -0.833 57.406 58.200 0.064 0.000 0.855 187 S CB 2.440 65.673 63.200 0.054 0.000 1.116 187 S HN 0.388 nan 8.310 nan 0.000 0.472 188 D N 0.568 121.030 120.400 0.103 0.000 2.734 188 D HA 0.182 4.822 4.640 -0.000 0.000 0.224 188 D C -1.251 175.122 176.300 0.121 0.000 1.222 188 D CA -0.352 53.699 54.000 0.083 0.000 0.761 188 D CB 2.080 42.915 40.800 0.058 0.000 1.569 188 D HN 0.319 nan 8.370 nan 0.000 0.477 189 V N 3.028 122.988 119.914 0.077 0.000 2.450 189 V HA 0.068 4.188 4.120 -0.000 0.000 0.281 189 V C 1.065 177.175 176.094 0.027 0.000 1.019 189 V CA 0.254 62.598 62.300 0.074 0.000 1.062 189 V CB 0.542 32.393 31.823 0.046 0.000 0.979 189 V HN 0.515 nan 8.190 nan 0.000 0.477 190 M N 5.143 124.750 119.600 0.012 0.000 2.188 190 M HA 0.231 4.711 4.480 -0.000 0.000 0.354 190 M C -0.349 175.873 176.300 -0.130 0.000 1.342 190 M CA -0.049 55.162 55.300 -0.148 0.000 1.117 190 M CB 0.437 32.837 32.600 -0.333 0.000 1.670 190 M HN 0.710 nan 8.290 nan 0.000 0.466 191 D N 4.705 125.023 120.400 -0.137 0.000 2.441 191 D HA 0.096 4.735 4.640 -0.000 0.000 0.231 191 D C 0.803 177.021 176.300 -0.137 0.000 1.073 191 D CA -0.303 53.631 54.000 -0.110 0.000 0.850 191 D CB 1.149 41.908 40.800 -0.068 0.000 1.062 191 D HN 0.711 nan 8.370 nan 0.000 0.524 192 Q N 2.899 122.610 119.800 -0.148 0.000 2.500 192 Q HA -0.099 4.240 4.340 -0.000 0.000 0.213 192 Q C 0.029 175.970 176.000 -0.100 0.000 0.974 192 Q CA 0.701 56.415 55.803 -0.148 0.000 0.918 192 Q CB 0.002 28.645 28.738 -0.158 0.000 0.980 192 Q HN 0.368 nan 8.270 nan 0.000 0.505 193 N N 1.201 119.854 118.700 -0.077 0.000 2.422 193 N HA -0.027 4.712 4.740 -0.000 0.000 0.181 193 N C -0.315 175.172 175.510 -0.038 0.000 1.080 193 N CA 0.261 53.281 53.050 -0.050 0.000 0.893 193 N CB 0.169 38.633 38.487 -0.038 0.000 0.973 193 N HN 0.297 nan 8.380 nan 0.000 0.456 194 D N 1.277 121.647 120.400 -0.049 0.000 2.317 194 D HA 0.114 4.754 4.640 -0.000 0.000 0.252 194 D C -1.647 174.639 176.300 -0.024 0.000 1.174 194 D CA -1.964 52.018 54.000 -0.031 0.000 0.866 194 D CB 1.853 42.628 40.800 -0.041 0.000 1.127 194 D HN -0.043 nan 8.370 nan 0.000 0.467 195 P HA -0.154 nan 4.420 nan 0.000 0.216 195 P C 0.879 178.226 177.300 0.079 0.000 1.150 195 P CA 1.570 64.696 63.100 0.043 0.000 0.843 195 P CB 0.236 31.971 31.700 0.058 0.000 0.787 196 A N -0.587 122.276 122.820 0.073 0.000 1.969 196 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 196 A C 2.090 179.573 177.584 -0.170 0.000 1.169 196 A CA 1.318 53.426 52.037 0.118 0.000 0.635 196 A CB -0.923 18.154 19.000 0.128 0.000 0.810 196 A HN 0.125 nan 8.150 nan 0.000 0.445 197 Q N -0.169 119.499 119.800 -0.220 0.000 2.389 197 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 197 Q C 1.903 177.668 176.000 -0.391 0.000 0.944 197 Q CA 0.901 56.472 55.803 -0.387 0.000 0.908 197 Q CB -0.346 28.221 28.738 -0.286 0.000 1.002 197 Q HN 0.819 nan 8.270 nan 0.000 0.493 198 Q N 0.163 119.834 119.800 -0.216 0.000 2.061 198 Q HA -0.148 4.191 4.340 -0.000 0.000 0.204 198 Q C 1.998 177.952 176.000 -0.076 0.000 0.984 198 Q CA 1.561 57.296 55.803 -0.113 0.000 0.846 198 Q CB -0.359 28.373 28.738 -0.009 0.000 0.902 198 Q HN 0.638 nan 8.270 nan 0.000 0.421 199 W N 0.772 122.058 121.300 -0.024 0.000 2.519 199 W HA 0.005 4.665 4.660 -0.000 0.000 0.266 199 W C 1.064 177.578 176.519 -0.009 0.000 1.253 199 W CA 0.242 57.575 57.345 -0.019 0.000 1.274 199 W CB -0.423 29.026 29.460 -0.018 0.000 1.114 199 W HN 0.038 nan 8.180 nan 0.000 0.596 200 R N 0.889 120.933 120.500 -0.761 0.000 2.235 200 R HA 0.037 4.377 4.340 -0.000 0.000 0.213 200 R C 2.248 178.417 176.300 -0.219 0.000 1.059 200 R CA 0.820 56.527 56.100 -0.655 0.000 0.997 200 R CB -0.273 29.513 30.300 -0.857 0.000 0.884 200 R HN 0.271 nan 8.270 nan 0.000 0.462 201 L N 0.418 121.529 121.223 -0.186 0.000 2.492 201 L HA 0.026 4.366 4.340 -0.000 0.000 0.223 201 L C 0.458 177.319 176.870 -0.014 0.000 1.132 201 L CA 0.408 55.190 54.840 -0.096 0.000 0.850 201 L CB 0.011 41.989 42.059 -0.135 0.000 0.966 201 L HN -0.018 nan 8.230 nan 0.000 0.454 202 R N 0.444 120.958 120.500 0.024 0.000 2.229 202 R HA 0.163 4.503 4.340 -0.000 0.000 0.332 202 R C 0.834 177.179 176.300 0.075 0.000 0.989 202 R CA -0.208 55.925 56.100 0.054 0.000 0.842 202 R CB 1.193 31.541 30.300 0.081 0.000 1.119 202 R HN 0.087 nan 8.270 nan 0.000 0.456 203 R N 2.232 122.758 120.500 0.044 0.000 2.117 203 R HA -0.231 4.108 4.340 -0.000 0.000 0.243 203 R C 1.634 177.958 176.300 0.039 0.000 1.143 203 R CA 2.203 58.322 56.100 0.031 0.000 0.968 203 R CB 0.126 30.422 30.300 -0.007 0.000 0.863 203 R HN 0.692 nan 8.270 nan 0.000 0.444 204 E N -0.052 120.170 120.200 0.037 0.000 2.110 204 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 204 E C 1.789 178.416 176.600 0.045 0.000 0.988 204 E CA 1.194 57.612 56.400 0.030 0.000 0.804 204 E CB 0.029 29.741 29.700 0.021 0.000 0.745 204 E HN 0.413 nan 8.360 nan 0.000 0.458 205 L N -0.361 120.918 121.223 0.094 0.000 2.202 205 L HA 0.129 4.469 4.340 -0.000 0.000 0.205 205 L C 2.369 179.366 176.870 0.212 0.000 1.083 205 L CA 0.819 55.732 54.840 0.122 0.000 0.790 205 L CB -0.038 42.142 42.059 0.202 0.000 0.942 205 L HN 0.166 nan 8.230 nan 0.000 0.452 206 A N -0.844 122.154 122.820 0.298 0.000 1.943 206 A HA 0.280 4.600 4.320 -0.000 0.000 0.213 206 A C 1.898 179.594 177.584 0.186 0.000 1.181 206 A CA 1.085 53.336 52.037 0.357 0.000 0.653 206 A CB -0.388 18.765 19.000 0.254 0.000 0.833 206 A HN 0.457 nan 8.150 nan 0.000 0.451 207 G N -2.897 105.967 108.800 0.106 0.000 2.175 207 G HA2 0.302 4.261 3.960 -0.000 0.000 0.244 207 G HA3 0.302 4.261 3.960 -0.000 0.000 0.244 207 G C 1.035 175.977 174.900 0.070 0.000 0.982 207 G CA 0.544 45.685 45.100 0.068 0.000 0.641 207 G HN 2.235 nan 8.290 nan 0.000 0.527 208 G N -2.078 106.769 108.800 0.078 0.000 2.341 208 G HA2 0.632 4.592 3.960 -0.000 0.000 0.293 208 G HA3 0.632 4.592 3.960 -0.000 0.000 0.293 208 G C 0.393 175.369 174.900 0.126 0.000 1.298 208 G CA 0.813 45.944 45.100 0.052 0.000 0.868 208 G HN 1.555 nan 8.290 nan 0.000 0.540 209 G N -0.826 108.050 108.800 0.127 0.000 3.022 209 G HA2 0.533 4.493 3.960 -0.000 0.000 0.157 209 G HA3 0.533 4.493 3.960 -0.000 0.000 0.157 209 G C 1.908 176.695 174.900 -0.189 0.000 1.468 209 G CA 1.513 46.682 45.100 0.114 0.000 1.058 209 G HN 1.922 nan 8.290 nan 0.000 0.581 210 S N -0.630 114.612 115.700 -0.764 0.000 2.420 210 S HA -0.167 4.303 4.470 -0.000 0.000 0.237 210 S C 2.314 176.729 174.600 -0.309 0.000 1.023 210 S CA 1.701 59.327 58.200 -0.955 0.000 0.991 210 S CB -0.333 62.333 63.200 -0.890 0.000 0.792 210 S HN 0.408 nan 8.310 nan 0.000 0.488 211 L N 0.855 121.975 121.223 -0.171 0.000 2.005 211 L HA 0.126 4.466 4.340 -0.000 0.000 0.207 211 L C 2.542 179.306 176.870 -0.178 0.000 1.072 211 L CA 1.829 56.535 54.840 -0.223 0.000 0.744 211 L CB -0.740 41.077 42.059 -0.404 0.000 0.895 211 L HN 0.232 nan 8.230 nan 0.000 0.433 212 M N -0.688 118.879 119.600 -0.054 0.000 2.117 212 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 212 M C 2.014 178.329 176.300 0.026 0.000 1.065 212 M CA 1.852 57.155 55.300 0.005 0.000 1.114 212 M CB -1.173 31.497 32.600 0.117 0.000 1.361 212 M HN 0.402 nan 8.290 nan 0.000 0.408 213 D N 0.217 120.645 120.400 0.047 0.000 2.085 213 D HA -0.065 4.574 4.640 -0.000 0.000 0.199 213 D C 1.780 178.171 176.300 0.152 0.000 0.981 213 D CA 1.417 55.489 54.000 0.119 0.000 0.834 213 D CB 0.215 41.139 40.800 0.206 0.000 0.992 213 D HN 0.487 nan 8.370 nan 0.000 0.457 214 I N -4.513 116.136 120.570 0.132 0.000 4.592 214 I HA 0.461 4.631 4.170 -0.000 0.000 0.329 214 I C 2.002 178.297 176.117 0.298 0.000 1.309 214 I CA 0.097 61.580 61.300 0.306 0.000 1.243 214 I CB 0.061 38.207 38.000 0.243 0.000 1.241 214 I HN -0.005 nan 8.210 nan 0.000 0.434 215 G N 2.406 111.282 108.800 0.127 0.000 2.450 215 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 215 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 215 G C 1.589 176.531 174.900 0.070 0.000 1.130 215 G CA 1.067 46.268 45.100 0.168 0.000 0.760 215 G HN 0.500 nan 8.290 nan 0.000 0.557 216 I N -0.668 119.874 120.570 -0.045 0.000 2.315 216 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 216 I C 2.346 178.449 176.117 -0.022 0.000 1.125 216 I CA 1.333 62.569 61.300 -0.106 0.000 1.392 216 I CB 0.000 37.907 38.000 -0.156 0.000 1.065 216 I HN 0.281 nan 8.210 nan 0.000 0.424 217 Y N 0.550 120.970 120.300 0.199 0.000 2.181 217 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 217 Y C 2.576 178.647 175.900 0.285 0.000 1.146 217 Y CA 1.566 59.850 58.100 0.306 0.000 1.164 217 Y CB -1.122 37.547 38.460 0.349 0.000 0.982 217 Y HN 0.190 nan 8.280 nan 0.000 0.515 218 G N -0.393 108.672 108.800 0.442 0.000 2.408 218 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 218 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 218 G C 1.626 176.554 174.900 0.046 0.000 1.150 218 G CA 0.939 46.152 45.100 0.189 0.000 0.776 218 G HN 0.313 nan 8.290 nan 0.000 0.542 219 L N 1.131 122.454 121.223 0.167 0.000 1.988 219 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 219 L C 2.330 179.172 176.870 -0.047 0.000 1.071 219 L CA 2.252 57.125 54.840 0.054 0.000 0.744 219 L CB -0.774 41.201 42.059 -0.140 0.000 0.893 219 L HN 0.236 nan 8.230 nan 0.000 0.433 220 N N -0.263 118.412 118.700 -0.042 0.000 2.104 220 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 220 N C 1.793 177.115 175.510 -0.314 0.000 1.024 220 N CA 1.581 54.612 53.050 -0.031 0.000 0.853 220 N CB -0.309 38.236 38.487 0.096 0.000 1.008 220 N HN 0.543 nan 8.380 nan 0.000 0.424 221 G N -0.371 108.104 108.800 -0.541 0.000 2.422 221 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 221 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 221 G C 1.541 175.808 174.900 -1.055 0.000 1.146 221 G CA 1.335 45.650 45.100 -1.309 0.000 0.769 221 G HN 0.345 nan 8.290 nan 0.000 0.547 222 T N 0.531 114.699 114.554 -0.643 0.000 2.788 222 T HA -0.064 4.285 4.350 -0.000 0.000 0.268 222 T C 2.529 177.009 174.700 -0.366 0.000 1.044 222 T CA 1.132 62.967 62.100 -0.441 0.000 1.139 222 T CB -0.099 68.661 68.868 -0.180 0.000 0.867 222 T HN 0.284 nan 8.240 nan 0.000 0.454 223 R N 0.428 120.795 120.500 -0.223 0.000 2.062 223 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 223 R C 2.482 178.651 176.300 -0.218 0.000 1.136 223 R CA 1.761 57.809 56.100 -0.085 0.000 0.948 223 R CB -0.522 29.855 30.300 0.129 0.000 0.845 223 R HN 0.653 nan 8.270 nan 0.000 0.430 224 Y N -0.252 119.995 120.300 -0.089 0.000 2.439 224 Y HA 0.070 4.620 4.550 -0.000 0.000 0.292 224 Y C 1.659 177.425 175.900 -0.223 0.000 1.130 224 Y CA 0.409 58.437 58.100 -0.120 0.000 1.254 224 Y CB -0.651 37.814 38.460 0.009 0.000 1.000 224 Y HN -0.081 nan 8.280 nan 0.000 0.554 225 L N -0.042 121.082 121.223 -0.165 0.000 2.049 225 L HA -0.082 4.258 4.340 -0.000 0.000 0.203 225 L C 2.413 179.142 176.870 -0.235 0.000 1.074 225 L CA 0.978 55.743 54.840 -0.126 0.000 0.749 225 L CB -0.515 41.420 42.059 -0.207 0.000 0.907 225 L HN 0.234 nan 8.230 nan 0.000 0.439 226 L N -0.222 120.775 121.223 -0.377 0.000 2.201 226 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 226 L C 1.406 178.022 176.870 -0.423 0.000 1.105 226 L CA 0.829 55.410 54.840 -0.432 0.000 0.775 226 L CB -0.755 40.892 42.059 -0.688 0.000 0.913 226 L HN 0.574 nan 8.230 nan 0.000 0.440 227 G N 0.981 109.422 108.800 -0.599 0.000 2.198 227 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.257 227 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.257 227 G C 0.009 174.447 174.900 -0.771 0.000 1.042 227 G CA 0.588 45.153 45.100 -0.892 0.000 0.791 227 G HN 0.594 nan 8.290 nan 0.000 0.502 228 E N -1.625 118.233 120.200 -0.569 0.000 2.429 228 E HA 0.639 4.989 4.350 -0.000 0.000 0.280 228 E C -1.270 175.473 176.600 0.239 0.000 1.068 228 E CA -1.276 55.094 56.400 -0.051 0.000 0.837 228 E CB 0.968 30.679 29.700 0.018 0.000 1.357 228 E HN -0.023 nan 8.360 nan 0.000 0.455 229 E N 1.407 121.802 120.200 0.326 0.000 2.242 229 E HA 0.364 4.714 4.350 -0.000 0.000 0.275 229 E C -2.219 174.371 176.600 -0.016 0.000 1.002 229 E CA -2.235 54.322 56.400 0.261 0.000 0.841 229 E CB 1.239 31.060 29.700 0.203 0.000 1.109 229 E HN 0.351 nan 8.360 nan 0.000 0.394 230 P HA 0.159 nan 4.420 nan 0.000 0.275 230 P C 0.548 177.484 177.300 -0.608 0.000 1.227 230 P CA 0.019 62.471 63.100 -1.079 0.000 0.781 230 P CB 0.671 31.825 31.700 -0.911 0.000 0.906 231 I N -1.433 118.825 120.570 -0.520 0.000 4.018 231 I HA 0.435 4.605 4.170 -0.000 0.000 0.337 231 I C 0.371 176.284 176.117 -0.340 0.000 1.327 231 I CA 0.077 61.151 61.300 -0.376 0.000 1.100 231 I CB 0.367 38.230 38.000 -0.229 0.000 1.025 231 I HN 0.281 nan 8.210 nan 0.000 0.396 232 E N 1.753 121.745 120.200 -0.347 0.000 2.400 232 E HA 0.501 4.851 4.350 -0.000 0.000 0.285 232 E C -1.648 174.830 176.600 -0.202 0.000 1.005 232 E CA -0.737 55.523 56.400 -0.234 0.000 0.816 232 E CB 2.992 32.597 29.700 -0.157 0.000 1.220 232 E HN 0.100 nan 8.360 nan 0.000 0.426 233 V N 0.552 120.389 119.914 -0.127 0.000 2.925 233 V HA 0.816 4.936 4.120 -0.000 0.000 0.311 233 V C -1.047 175.049 176.094 0.004 0.000 1.104 233 V CA -0.800 61.467 62.300 -0.056 0.000 0.954 233 V CB 1.967 33.756 31.823 -0.057 0.000 1.022 233 V HN 0.748 nan 8.190 nan 0.000 0.427 234 R N 1.847 122.380 120.500 0.055 0.000 2.837 234 R HA 0.987 5.327 4.340 -0.000 0.000 0.271 234 R C -0.749 175.634 176.300 0.140 0.000 0.993 234 R CA -0.269 55.877 56.100 0.077 0.000 0.931 234 R CB 2.390 32.724 30.300 0.057 0.000 1.206 234 R HN 1.379 nan 8.270 nan 0.000 0.474 235 A N 1.114 124.027 122.820 0.156 0.000 2.586 235 A HA 0.609 4.929 4.320 -0.000 0.000 0.291 235 A C -2.278 175.461 177.584 0.258 0.000 1.062 235 A CA -0.565 51.602 52.037 0.216 0.000 0.666 235 A CB 1.696 20.819 19.000 0.206 0.000 1.281 235 A HN 0.665 nan 8.150 nan 0.000 0.421 236 Y N -0.116 120.261 120.300 0.128 0.000 2.436 236 Y HA 0.668 5.218 4.550 -0.000 0.000 0.327 236 Y C -0.598 175.384 175.900 0.135 0.000 1.138 236 Y CA 0.181 58.348 58.100 0.112 0.000 1.042 236 Y CB 1.891 40.398 38.460 0.079 0.000 1.302 236 Y HN 1.124 nan 8.280 nan 0.000 0.439 237 T N 5.208 119.316 114.554 -0.744 0.000 2.907 237 T HA 0.670 5.020 4.350 -0.000 0.000 0.292 237 T C -2.389 171.900 174.700 -0.685 0.000 1.043 237 T CA -0.330 61.464 62.100 -0.510 0.000 1.003 237 T CB 1.116 69.880 68.868 -0.174 0.000 1.084 237 T HN 0.629 nan 8.240 nan 0.000 0.483 238 Y N 1.294 121.331 120.300 -0.437 0.000 2.519 238 Y HA 0.605 5.155 4.550 -0.000 0.000 0.336 238 Y C -1.458 174.341 175.900 -0.168 0.000 1.089 238 Y CA -0.538 57.410 58.100 -0.253 0.000 1.025 238 Y CB 1.901 40.301 38.460 -0.100 0.000 1.318 238 Y HN 0.696 nan 8.280 nan 0.000 0.452 239 S N 4.061 119.179 115.700 -0.971 0.000 2.546 239 S HA 0.179 4.649 4.470 -0.000 0.000 0.272 239 S C -1.863 172.328 174.600 -0.682 0.000 1.140 239 S CA -0.923 56.900 58.200 -0.628 0.000 0.920 239 S CB 1.534 64.506 63.200 -0.381 0.000 1.083 239 S HN 0.721 nan 8.310 nan 0.000 0.476 240 D N 3.746 124.038 120.400 -0.180 0.000 2.472 240 D HA 0.058 4.698 4.640 -0.000 0.000 0.248 240 D C -0.979 175.330 176.300 0.016 0.000 1.174 240 D CA -1.338 52.675 54.000 0.021 0.000 0.883 240 D CB 0.932 41.849 40.800 0.195 0.000 1.149 240 D HN 0.158 nan 8.370 nan 0.000 0.488 241 P HA -0.092 nan 4.420 nan 0.000 0.226 241 P C 0.302 177.615 177.300 0.021 0.000 1.153 241 P CA 0.599 63.694 63.100 -0.007 0.000 0.777 241 P CB 0.416 32.113 31.700 -0.006 0.000 0.794 242 N N -0.218 118.505 118.700 0.039 0.000 2.280 242 N HA -0.000 4.740 4.740 -0.000 0.000 0.192 242 N C 0.254 175.769 175.510 0.009 0.000 1.109 242 N CA 0.306 53.371 53.050 0.025 0.000 0.855 242 N CB 0.022 38.528 38.487 0.032 0.000 0.974 242 N HN 0.198 nan 8.380 nan 0.000 0.482 243 D N 1.592 122.005 120.400 0.022 0.000 2.313 243 D HA 0.008 4.647 4.640 -0.000 0.000 0.239 243 D C 1.121 177.325 176.300 -0.160 0.000 1.142 243 D CA -0.174 53.795 54.000 -0.052 0.000 0.847 243 D CB 1.281 42.092 40.800 0.018 0.000 1.082 243 D HN 0.289 nan 8.370 nan 0.000 0.480 244 E N 3.297 123.393 120.200 -0.173 0.000 2.267 244 E HA -0.222 4.127 4.350 -0.000 0.000 0.197 244 E C 1.213 177.643 176.600 -0.283 0.000 0.998 244 E CA 0.855 57.148 56.400 -0.178 0.000 0.830 244 E CB 0.050 29.668 29.700 -0.137 0.000 0.751 244 E HN 0.387 nan 8.360 nan 0.000 0.491 245 R N -0.201 119.977 120.500 -0.536 0.000 2.115 245 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 245 R C 0.520 176.421 176.300 -0.664 0.000 1.100 245 R CA 1.035 56.683 56.100 -0.755 0.000 0.980 245 R CB -0.017 29.540 30.300 -1.240 0.000 0.875 245 R HN 0.233 nan 8.270 nan 0.000 0.445 246 F N -0.478 119.453 119.950 -0.032 0.000 2.837 246 F HA 0.181 4.708 4.527 -0.000 0.000 0.298 246 F C 1.383 177.158 175.800 -0.042 0.000 1.161 246 F CA -0.723 57.263 58.000 -0.024 0.000 1.353 246 F CB -0.079 38.907 39.000 -0.022 0.000 0.951 246 F HN -0.279 nan 8.300 nan 0.000 0.508 247 V N 0.030 119.964 119.914 0.033 0.000 2.343 247 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 247 V C 1.797 177.902 176.094 0.019 0.000 1.051 247 V CA 2.142 64.449 62.300 0.012 0.000 1.036 247 V CB -0.251 31.559 31.823 -0.021 0.000 0.654 247 V HN 0.417 nan 8.190 nan 0.000 0.451 248 E N -0.792 119.425 120.200 0.028 0.000 2.399 248 E HA 0.163 4.513 4.350 -0.000 0.000 0.205 248 E C 0.304 176.918 176.600 0.023 0.000 0.906 248 E CA 0.228 56.636 56.400 0.015 0.000 0.998 248 E CB 1.231 30.935 29.700 0.007 0.000 1.002 248 E HN 0.558 nan 8.360 nan 0.000 0.501 249 V N 0.220 120.186 119.914 0.087 0.000 2.919 249 V HA 0.391 4.511 4.120 -0.000 0.000 0.316 249 V C -0.227 175.953 176.094 0.142 0.000 1.077 249 V CA -1.191 61.171 62.300 0.103 0.000 0.977 249 V CB 1.932 33.865 31.823 0.182 0.000 1.039 249 V HN 0.038 nan 8.190 nan 0.000 0.441 250 E N 1.582 121.810 120.200 0.046 0.000 2.343 250 E HA 0.199 4.549 4.350 -0.000 0.000 0.269 250 E C -0.270 176.248 176.600 -0.136 0.000 1.047 250 E CA 0.022 56.389 56.400 -0.054 0.000 0.874 250 E CB 1.878 31.536 29.700 -0.069 0.000 1.033 250 E HN 0.851 nan 8.360 nan 0.000 0.409 251 D N 2.546 122.648 120.400 -0.495 0.000 2.429 251 D HA -0.005 4.635 4.640 -0.000 0.000 0.242 251 D C -0.181 175.904 176.300 -0.359 0.000 1.076 251 D CA 0.752 54.279 54.000 -0.787 0.000 0.955 251 D CB 0.364 40.071 40.800 -1.822 0.000 1.076 251 D HN 0.338 nan 8.370 nan 0.000 0.448 252 R N -0.140 120.202 120.500 -0.262 0.000 2.460 252 R HA 0.675 5.014 4.340 -0.000 0.000 0.303 252 R C -0.801 175.475 176.300 -0.040 0.000 0.968 252 R CA -0.505 55.540 56.100 -0.090 0.000 0.889 252 R CB 2.289 32.582 30.300 -0.011 0.000 1.123 252 R HN 0.265 nan 8.270 nan 0.000 0.455 253 I N 3.035 123.635 120.570 0.050 0.000 2.692 253 I HA 0.459 4.629 4.170 -0.000 0.000 0.293 253 I C -1.538 174.735 176.117 0.260 0.000 1.200 253 I CA -0.727 60.650 61.300 0.128 0.000 1.036 253 I CB 1.510 39.602 38.000 0.153 0.000 1.258 253 I HN 0.575 nan 8.210 nan 0.000 0.421 254 I N 6.597 127.311 120.570 0.239 0.000 2.509 254 I HA 0.505 4.675 4.170 -0.000 0.000 0.293 254 I C -1.505 174.785 176.117 0.288 0.000 1.020 254 I CA -0.436 60.944 61.300 0.135 0.000 1.088 254 I CB 1.796 39.841 38.000 0.076 0.000 1.267 254 I HN 0.638 nan 8.210 nan 0.000 0.430 255 W N 5.437 126.762 121.300 0.042 0.000 3.032 255 W HA 0.672 5.332 4.660 -0.000 0.000 0.335 255 W C -1.512 175.033 176.519 0.045 0.000 1.154 255 W CA -0.727 56.634 57.345 0.025 0.000 1.204 255 W CB 0.827 30.273 29.460 -0.023 0.000 1.416 255 W HN 0.334 nan 8.180 nan 0.000 0.521 256 Q N 3.848 123.761 119.800 0.189 0.000 2.365 256 Q HA 0.658 4.998 4.340 -0.000 0.000 0.269 256 Q C -1.339 174.734 176.000 0.121 0.000 1.061 256 Q CA -0.624 55.246 55.803 0.112 0.000 0.816 256 Q CB 2.202 30.980 28.738 0.066 0.000 1.325 256 Q HN 0.918 nan 8.270 nan 0.000 0.446 257 M N 2.302 121.965 119.600 0.106 0.000 2.531 257 M HA 0.553 5.033 4.480 -0.000 0.000 0.286 257 M C -0.805 175.498 176.300 0.004 0.000 1.232 257 M CA -0.800 54.496 55.300 -0.006 0.000 0.877 257 M CB 3.243 35.814 32.600 -0.050 0.000 1.726 257 M HN 0.522 nan 8.290 nan 0.000 0.463 258 R N 0.981 121.381 120.500 -0.167 0.000 2.621 258 R HA 0.777 5.117 4.340 -0.000 0.000 0.292 258 R C -2.020 174.134 176.300 -0.245 0.000 0.969 258 R CA -0.320 55.752 56.100 -0.046 0.000 0.887 258 R CB 1.647 31.922 30.300 -0.043 0.000 1.180 258 R HN 0.540 nan 8.270 nan 0.000 0.450 259 F N 1.717 121.636 119.950 -0.052 0.000 2.523 259 F HA 0.430 4.957 4.527 -0.000 0.000 0.329 259 F C 1.541 177.310 175.800 -0.051 0.000 1.061 259 F CA -1.135 56.829 58.000 -0.060 0.000 0.967 259 F CB 1.357 40.317 39.000 -0.067 0.000 1.218 259 F HN 0.533 nan 8.300 nan 0.000 0.480 260 R N 0.705 121.271 120.500 0.110 0.000 2.133 260 R HA -0.183 4.156 4.340 -0.000 0.000 0.247 260 R C 2.039 178.372 176.300 0.056 0.000 1.151 260 R CA 2.143 58.273 56.100 0.051 0.000 0.971 260 R CB -0.454 29.869 30.300 0.039 0.000 0.866 260 R HN 0.733 nan 8.270 nan 0.000 0.447 261 S N -2.107 113.639 115.700 0.076 0.000 2.474 261 S HA 0.083 4.553 4.470 -0.000 0.000 0.235 261 S C 1.539 176.158 174.600 0.031 0.000 0.997 261 S CA 0.790 59.010 58.200 0.034 0.000 0.949 261 S CB 0.133 63.335 63.200 0.004 0.000 0.766 261 S HN 0.632 nan 8.310 nan 0.000 0.517 262 G N 0.526 109.364 108.800 0.062 0.000 2.218 262 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.216 262 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.216 262 G C 0.294 175.230 174.900 0.060 0.000 0.994 262 G CA -0.090 45.038 45.100 0.048 0.000 0.637 262 G HN 1.212 nan 8.290 nan 0.000 0.505 263 A N 0.185 123.042 122.820 0.062 0.000 2.448 263 A HA 0.678 4.998 4.320 -0.000 0.000 0.239 263 A C 0.458 178.123 177.584 0.136 0.000 1.080 263 A CA 0.629 52.681 52.037 0.026 0.000 0.779 263 A CB 0.278 19.201 19.000 -0.127 0.000 1.026 263 A HN 0.971 nan 8.150 nan 0.000 0.499 264 L N 0.502 121.776 121.223 0.085 0.000 2.309 264 L HA 0.719 5.058 4.340 -0.000 0.000 0.261 264 L C 0.214 177.153 176.870 0.114 0.000 1.021 264 L CA -0.528 54.397 54.840 0.141 0.000 0.823 264 L CB 2.412 44.523 42.059 0.087 0.000 1.366 264 L HN 0.940 nan 8.230 nan 0.000 0.423 265 S N -0.576 115.221 115.700 0.161 0.000 2.556 265 S HA 0.741 5.210 4.470 -0.000 0.000 0.271 265 S C -1.362 173.287 174.600 0.082 0.000 1.135 265 S CA -0.804 57.443 58.200 0.078 0.000 0.858 265 S CB 1.956 65.227 63.200 0.119 0.000 1.114 265 S HN 0.824 nan 8.310 nan 0.000 0.468 266 H N -1.064 117.927 119.070 -0.132 0.000 3.083 266 H HA 0.804 5.360 4.556 -0.000 0.000 0.339 266 H C -0.372 174.720 175.328 -0.393 0.000 1.020 266 H CA -0.583 55.320 56.048 -0.241 0.000 1.360 266 H CB 1.001 30.670 29.762 -0.156 0.000 1.811 266 H HN 1.028 nan 8.280 nan 0.000 0.493 267 G N 1.012 109.351 108.800 -0.769 0.000 2.725 267 G HA2 0.839 4.799 3.960 -0.000 0.000 0.288 267 G HA3 0.839 4.799 3.960 -0.000 0.000 0.288 267 G C -1.593 172.504 174.900 -1.338 0.000 1.399 267 G CA -0.698 43.827 45.100 -0.959 0.000 0.859 267 G HN 1.088 nan 8.290 nan 0.000 0.479 268 A N -0.635 121.636 122.820 -0.915 0.000 2.609 268 A HA 0.926 5.245 4.320 -0.000 0.000 0.291 268 A C -0.420 177.137 177.584 -0.045 0.000 1.096 268 A CA 0.082 51.807 52.037 -0.520 0.000 0.684 268 A CB 1.444 20.325 19.000 -0.199 0.000 1.282 268 A HN 2.085 nan 8.150 nan 0.000 0.412 269 S N -0.267 115.551 115.700 0.197 0.000 2.548 269 S HA 0.858 5.327 4.470 -0.000 0.000 0.286 269 S C -0.604 174.023 174.600 0.044 0.000 1.098 269 S CA -0.369 57.932 58.200 0.170 0.000 0.930 269 S CB 1.658 64.994 63.200 0.227 0.000 1.070 269 S HN 1.820 nan 8.310 nan 0.000 0.480 270 S N 0.627 116.338 115.700 0.018 0.000 2.547 270 S HA 0.598 5.068 4.470 -0.000 0.000 0.281 270 S C -1.282 173.383 174.600 0.109 0.000 1.118 270 S CA -0.506 57.703 58.200 0.016 0.000 0.947 270 S CB 0.883 64.109 63.200 0.044 0.000 1.053 270 S HN 0.698 nan 8.310 nan 0.000 0.482 271 Y N 2.509 122.814 120.300 0.009 0.000 2.458 271 Y HA 0.261 4.811 4.550 -0.000 0.000 0.256 271 Y C 2.038 178.042 175.900 0.172 0.000 1.159 271 Y CA 0.132 58.290 58.100 0.096 0.000 1.261 271 Y CB 0.372 38.940 38.460 0.181 0.000 1.119 271 Y HN 0.755 nan 8.280 nan 0.000 0.524 272 S N -2.269 113.582 115.700 0.252 0.000 2.666 272 S HA 0.208 4.678 4.470 -0.000 0.000 0.239 272 S C 0.497 175.181 174.600 0.139 0.000 1.031 272 S CA -0.024 58.313 58.200 0.228 0.000 1.015 272 S CB -0.200 63.136 63.200 0.227 0.000 0.981 272 S HN 0.136 nan 8.310 nan 0.000 0.547 273 T N -0.250 114.371 114.554 0.112 0.000 2.916 273 T HA 0.637 4.987 4.350 -0.000 0.000 0.292 273 T C -0.195 174.543 174.700 0.063 0.000 1.064 273 T CA -0.627 61.518 62.100 0.075 0.000 1.011 273 T CB 1.155 70.058 68.868 0.057 0.000 1.152 273 T HN 0.090 nan 8.240 nan 0.000 0.510 274 T N 1.668 116.248 114.554 0.043 0.000 2.860 274 T HA 0.271 4.620 4.350 -0.000 0.000 0.299 274 T C 0.385 175.096 174.700 0.018 0.000 1.045 274 T CA -0.569 61.548 62.100 0.029 0.000 1.071 274 T CB -0.042 68.837 68.868 0.019 0.000 0.985 274 T HN 0.773 nan 8.240 nan 0.000 0.537 275 T N 3.587 118.144 114.554 0.005 0.000 2.525 275 T HA 0.070 4.420 4.350 -0.000 0.000 0.239 275 T C 0.161 174.845 174.700 -0.026 0.000 1.047 275 T CA 0.581 62.670 62.100 -0.018 0.000 1.215 275 T CB -0.624 68.225 68.868 -0.032 0.000 1.025 275 T HN 0.659 nan 8.240 nan 0.000 0.487 276 T N 2.752 117.288 114.554 -0.031 0.000 2.916 276 T HA 0.563 4.912 4.350 -0.000 0.000 0.298 276 T C -0.358 174.300 174.700 -0.069 0.000 1.031 276 T CA -0.772 61.304 62.100 -0.039 0.000 0.993 276 T CB 1.875 70.735 68.868 -0.013 0.000 1.045 276 T HN 0.405 nan 8.240 nan 0.000 0.454 277 S N 2.655 118.286 115.700 -0.115 0.000 2.397 277 S HA 0.461 4.931 4.470 -0.000 0.000 0.190 277 S C -1.008 173.432 174.600 -0.267 0.000 1.100 277 S CA -0.725 57.347 58.200 -0.212 0.000 1.150 277 S CB 0.149 63.191 63.200 -0.265 0.000 1.302 277 S HN 0.693 nan 8.310 nan 0.000 0.417 278 R N 3.484 123.870 120.500 -0.190 0.000 2.514 278 R HA 0.599 4.939 4.340 -0.000 0.000 0.296 278 R C -1.896 174.458 176.300 0.091 0.000 1.012 278 R CA -0.459 55.570 56.100 -0.119 0.000 0.897 278 R CB 0.655 30.930 30.300 -0.042 0.000 1.184 278 R HN 0.372 nan 8.270 nan 0.000 0.440 279 F N 1.373 121.301 119.950 -0.037 0.000 2.458 279 F HA 0.473 5.000 4.527 -0.000 0.000 0.336 279 F C 0.289 176.051 175.800 -0.064 0.000 1.114 279 F CA -1.026 56.940 58.000 -0.057 0.000 0.987 279 F CB 2.237 41.214 39.000 -0.039 0.000 1.130 279 F HN 0.310 nan 8.300 nan 0.000 0.458 280 S N 2.283 118.039 115.700 0.094 0.000 2.502 280 S HA 0.773 5.243 4.470 -0.000 0.000 0.304 280 S C -1.403 173.172 174.600 -0.043 0.000 1.097 280 S CA -0.444 57.764 58.200 0.013 0.000 1.045 280 S CB 1.112 64.299 63.200 -0.022 0.000 1.019 280 S HN 0.312 nan 8.310 nan 0.000 0.481 281 V N 6.137 126.031 119.914 -0.034 0.000 2.357 281 V HA 0.390 4.510 4.120 -0.000 0.000 0.281 281 V C -0.367 175.696 176.094 -0.051 0.000 1.015 281 V CA -0.641 61.618 62.300 -0.069 0.000 0.827 281 V CB 1.252 33.032 31.823 -0.071 0.000 1.018 281 V HN 0.861 nan 8.190 nan 0.000 0.432 282 Q N 2.759 122.526 119.800 -0.054 0.000 2.294 282 Q HA 0.582 4.922 4.340 -0.000 0.000 0.257 282 Q C 0.514 176.488 176.000 -0.042 0.000 0.955 282 Q CA -0.043 55.738 55.803 -0.036 0.000 0.936 282 Q CB 1.970 30.694 28.738 -0.025 0.000 1.188 282 Q HN 0.876 nan 8.270 nan 0.000 0.420 283 G N 1.011 109.791 108.800 -0.033 0.000 2.597 283 G HA2 0.170 4.130 3.960 -0.000 0.000 0.317 283 G HA3 0.170 4.130 3.960 -0.000 0.000 0.317 283 G C 0.018 174.904 174.900 -0.023 0.000 1.230 283 G CA -0.608 44.472 45.100 -0.034 0.000 0.996 283 G HN 0.741 nan 8.290 nan 0.000 0.490 284 D N -1.302 119.085 120.400 -0.021 0.000 2.349 284 D HA -0.018 4.621 4.640 -0.000 0.000 0.224 284 D C 1.281 177.575 176.300 -0.010 0.000 1.029 284 D CA 0.492 54.483 54.000 -0.015 0.000 0.879 284 D CB 0.508 41.299 40.800 -0.015 0.000 0.906 284 D HN 0.455 nan 8.370 nan 0.000 0.528 285 K N -0.506 119.887 120.400 -0.011 0.000 2.436 285 K HA 0.416 4.736 4.320 -0.000 0.000 0.198 285 K C -0.058 176.541 176.600 -0.003 0.000 1.174 285 K CA 0.267 56.550 56.287 -0.007 0.000 0.951 285 K CB 0.948 33.442 32.500 -0.010 0.000 1.040 285 K HN 0.122 nan 8.250 nan 0.000 0.536 286 A N 0.075 122.892 122.820 -0.006 0.000 2.586 286 A HA 0.562 4.882 4.320 -0.000 0.000 0.290 286 A C -1.721 175.861 177.584 -0.004 0.000 1.086 286 A CA -0.677 51.359 52.037 -0.000 0.000 0.665 286 A CB 1.719 20.718 19.000 -0.001 0.000 1.279 286 A HN -0.098 nan 8.150 nan 0.000 0.423 287 V N 0.874 120.789 119.914 0.002 0.000 2.540 287 V HA 0.602 4.722 4.120 -0.000 0.000 0.302 287 V C -0.853 175.244 176.094 0.004 0.000 1.035 287 V CA -0.465 61.834 62.300 -0.001 0.000 0.873 287 V CB 1.382 33.206 31.823 0.002 0.000 0.992 287 V HN 0.944 nan 8.190 nan 0.000 0.428 288 L N 6.002 127.227 121.223 0.002 0.000 2.296 288 L HA 0.733 5.073 4.340 -0.000 0.000 0.286 288 L C -0.959 175.925 176.870 0.024 0.000 1.023 288 L CA -0.224 54.625 54.840 0.014 0.000 0.812 288 L CB 1.340 43.407 42.059 0.015 0.000 1.223 288 L HN 0.639 nan 8.230 nan 0.000 0.421 289 L N 6.215 127.454 121.223 0.027 0.000 2.319 289 L HA 0.600 4.940 4.340 -0.000 0.000 0.281 289 L C -0.972 175.916 176.870 0.029 0.000 1.005 289 L CA -0.200 54.657 54.840 0.028 0.000 0.828 289 L CB 1.329 43.397 42.059 0.015 0.000 1.227 289 L HN 0.694 nan 8.230 nan 0.000 0.415 290 M N 4.881 124.506 119.600 0.041 0.000 2.066 290 M HA 0.413 4.893 4.480 -0.000 0.000 0.340 290 M C -1.177 175.083 176.300 -0.067 0.000 1.053 290 M CA -0.272 55.032 55.300 0.006 0.000 0.983 290 M CB 1.160 33.793 32.600 0.054 0.000 1.520 290 M HN 0.487 nan 8.290 nan 0.000 0.428 291 D N 5.081 125.443 120.400 -0.063 0.000 2.419 291 D HA 0.364 5.004 4.640 -0.000 0.000 0.219 291 D C -2.808 173.459 176.300 -0.055 0.000 1.349 291 D CA -1.023 52.930 54.000 -0.078 0.000 0.964 291 D CB 2.090 42.861 40.800 -0.048 0.000 1.463 291 D HN 0.136 nan 8.370 nan 0.000 0.573 292 P HA 0.290 nan 4.420 nan 0.000 0.269 292 P C -0.141 177.059 177.300 -0.167 0.000 1.209 292 P CA -0.178 62.851 63.100 -0.118 0.000 0.776 292 P CB 1.289 32.936 31.700 -0.088 0.000 0.876 293 A N 2.232 124.864 122.820 -0.314 0.000 1.901 293 A HA 0.047 4.367 4.320 -0.000 0.000 0.210 293 A C 1.244 178.612 177.584 -0.360 0.000 1.208 293 A CA 1.574 53.330 52.037 -0.468 0.000 0.644 293 A CB -0.788 17.501 19.000 -1.185 0.000 0.863 293 A HN 0.546 nan 8.150 nan 0.000 0.454 294 T N -2.439 111.890 114.554 -0.374 0.000 3.415 294 T HA 0.502 4.852 4.350 -0.000 0.000 0.282 294 T C 0.569 175.139 174.700 -0.216 0.000 1.007 294 T CA 0.261 62.224 62.100 -0.229 0.000 0.958 294 T CB 0.009 68.709 68.868 -0.281 0.000 1.171 294 T HN 0.475 nan 8.240 nan 0.000 0.500 295 G N 0.107 108.812 108.800 -0.159 0.000 2.606 295 G HA2 0.379 4.339 3.960 -0.000 0.000 0.252 295 G HA3 0.379 4.339 3.960 -0.000 0.000 0.252 295 G C 0.254 175.141 174.900 -0.023 0.000 1.206 295 G CA -0.494 44.525 45.100 -0.135 0.000 0.861 295 G HN 0.235 nan 8.290 nan 0.000 0.561 296 Y N -0.220 119.953 120.300 -0.211 0.000 2.293 296 Y HA 0.072 4.622 4.550 -0.000 0.000 0.291 296 Y C 0.551 176.117 175.900 -0.556 0.000 1.137 296 Y CA 0.218 58.110 58.100 -0.347 0.000 1.202 296 Y CB -0.439 37.615 38.460 -0.677 0.000 0.990 296 Y HN 0.442 nan 8.280 nan 0.000 0.537 297 Y N -2.473 117.995 120.300 0.281 0.000 2.677 297 Y HA 0.360 4.910 4.550 -0.000 0.000 0.334 297 Y C 0.512 176.462 175.900 0.082 0.000 1.154 297 Y CA -2.323 55.879 58.100 0.169 0.000 1.070 297 Y CB 0.254 38.809 38.460 0.157 0.000 1.294 297 Y HN -0.314 nan 8.280 nan 0.000 0.475 298 Q N -0.279 119.667 119.800 0.244 0.000 2.437 298 Q HA -0.234 4.106 4.340 -0.000 0.000 0.274 298 Q C -0.912 175.126 176.000 0.064 0.000 1.165 298 Q CA 0.486 56.364 55.803 0.124 0.000 0.925 298 Q CB -1.674 27.131 28.738 0.111 0.000 1.327 298 Q HN 0.702 nan 8.270 nan 0.000 0.505 299 N N 0.572 119.304 118.700 0.053 0.000 2.416 299 N HA 0.404 5.143 4.740 -0.000 0.000 0.246 299 N C -0.041 175.476 175.510 0.012 0.000 1.260 299 N CA 0.009 53.066 53.050 0.011 0.000 0.897 299 N CB 0.566 39.057 38.487 0.007 0.000 1.110 299 N HN 0.297 nan 8.380 nan 0.000 0.439 300 L N 1.940 123.161 121.223 -0.004 0.000 2.526 300 L HA 0.578 4.918 4.340 -0.000 0.000 0.263 300 L C -1.078 175.793 176.870 0.001 0.000 0.943 300 L CA -0.635 54.207 54.840 0.003 0.000 0.859 300 L CB 1.364 43.424 42.059 0.001 0.000 1.313 300 L HN 0.565 nan 8.230 nan 0.000 0.406 301 I N 0.552 121.130 120.570 0.012 0.000 2.892 301 I HA 0.910 5.080 4.170 -0.000 0.000 0.306 301 I C -0.974 175.154 176.117 0.019 0.000 1.078 301 I CA -0.552 60.760 61.300 0.019 0.000 1.032 301 I CB 2.316 40.335 38.000 0.032 0.000 1.229 301 I HN 0.635 nan 8.210 nan 0.000 0.435 302 S N 3.171 118.884 115.700 0.021 0.000 2.572 302 S HA 0.594 5.064 4.470 -0.000 0.000 0.274 302 S C -1.243 173.370 174.600 0.022 0.000 1.150 302 S CA -0.463 57.749 58.200 0.020 0.000 0.944 302 S CB 1.789 65.000 63.200 0.018 0.000 1.071 302 S HN 0.545 nan 8.310 nan 0.000 0.479 303 V N 5.860 125.787 119.914 0.022 0.000 2.333 303 V HA 0.443 4.562 4.120 -0.000 0.000 0.274 303 V C -0.139 175.973 176.094 0.031 0.000 1.028 303 V CA -0.475 61.837 62.300 0.020 0.000 0.851 303 V CB 1.021 32.852 31.823 0.012 0.000 1.000 303 V HN 0.849 nan 8.190 nan 0.000 0.456 304 Q N 3.153 122.971 119.800 0.031 0.000 2.245 304 Q HA 0.760 5.100 4.340 -0.000 0.000 0.256 304 Q C -0.130 175.898 176.000 0.047 0.000 0.942 304 Q CA -0.624 55.205 55.803 0.043 0.000 0.896 304 Q CB 2.408 31.163 28.738 0.029 0.000 1.272 304 Q HN 0.868 nan 8.270 nan 0.000 0.442 305 T N -1.926 112.673 114.554 0.076 0.000 2.883 305 T HA 0.489 4.839 4.350 -0.000 0.000 0.301 305 T C -2.845 171.901 174.700 0.077 0.000 1.158 305 T CA -2.388 59.759 62.100 0.078 0.000 1.007 305 T CB 1.241 70.170 68.868 0.101 0.000 1.186 305 T HN 0.182 nan 8.240 nan 0.000 0.499 306 P HA 0.303 nan 4.420 nan 0.000 0.258 306 P C 1.122 178.395 177.300 -0.046 0.000 1.187 306 P CA 1.537 64.641 63.100 0.005 0.000 0.767 306 P CB -0.148 31.556 31.700 0.008 0.000 0.770 307 G N 1.649 110.365 108.800 -0.140 0.000 2.176 307 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.253 307 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.253 307 G C 0.043 174.528 174.900 -0.691 0.000 0.979 307 G CA -0.402 44.471 45.100 -0.379 0.000 0.641 307 G HN 0.698 nan 8.290 nan 0.000 0.530 308 H N -0.876 118.195 119.070 0.000 0.000 3.012 308 H HA 0.703 5.259 4.556 -0.000 0.000 0.367 308 H C -0.369 174.960 175.328 0.001 0.000 1.211 308 H CA -0.099 55.950 56.048 0.001 0.000 1.139 308 H CB 1.923 31.686 29.762 0.001 0.000 1.838 308 H HN 0.923 nan 8.280 nan 0.000 0.550 309 A N 2.618 125.518 122.820 0.133 0.000 2.768 309 A HA 0.260 4.579 4.320 -0.000 0.000 0.299 309 A C -0.946 176.675 177.584 0.062 0.000 1.171 309 A CA -0.848 51.232 52.037 0.072 0.000 0.759 309 A CB 0.071 19.096 19.000 0.041 0.000 1.267 309 A HN 0.532 nan 8.150 nan 0.000 0.421 310 N N 2.428 121.159 118.700 0.051 0.000 2.437 310 N HA 0.257 4.997 4.740 -0.000 0.000 0.243 310 N C -0.326 175.199 175.510 0.025 0.000 1.041 310 N CA 0.155 53.224 53.050 0.032 0.000 0.940 310 N CB 0.997 39.493 38.487 0.015 0.000 1.133 310 N HN 0.722 nan 8.380 nan 0.000 0.506 311 Q N 0.595 120.409 119.800 0.024 0.000 2.230 311 Q HA 0.565 4.905 4.340 -0.000 0.000 0.248 311 Q C -0.493 175.518 176.000 0.018 0.000 0.915 311 Q CA -0.321 55.493 55.803 0.019 0.000 0.900 311 Q CB 1.334 30.083 28.738 0.018 0.000 1.229 311 Q HN 0.363 nan 8.270 nan 0.000 0.439 312 S N 2.679 118.390 115.700 0.018 0.000 2.548 312 S HA 0.741 5.211 4.470 -0.000 0.000 0.276 312 S C -0.823 173.788 174.600 0.019 0.000 1.129 312 S CA -0.816 57.395 58.200 0.018 0.000 0.931 312 S CB 1.379 64.590 63.200 0.019 0.000 1.068 312 S HN 0.610 nan 8.310 nan 0.000 0.480 313 M N 0.481 120.093 119.600 0.019 0.000 2.880 313 M HA 0.607 5.086 4.480 -0.000 0.000 0.269 313 M C -1.610 174.704 176.300 0.023 0.000 1.248 313 M CA -0.954 54.358 55.300 0.021 0.000 0.821 313 M CB 0.500 33.110 32.600 0.016 0.000 1.650 313 M HN 0.389 nan 8.290 nan 0.000 0.479 314 M N 1.866 121.483 119.600 0.028 0.000 2.249 314 M HA 0.349 4.829 4.480 -0.000 0.000 0.340 314 M C -2.098 174.213 176.300 0.017 0.000 1.166 314 M CA -1.179 54.140 55.300 0.031 0.000 1.115 314 M CB -1.072 31.554 32.600 0.043 0.000 1.606 314 M HN 0.437 nan 8.290 nan 0.000 0.448 315 P HA 0.027 nan 4.420 nan 0.000 0.271 315 P C 0.546 177.828 177.300 -0.030 0.000 1.244 315 P CA -0.193 62.916 63.100 0.016 0.000 0.793 315 P CB 0.379 32.110 31.700 0.051 0.000 0.984 316 Q N -0.071 119.671 119.800 -0.095 0.000 2.376 316 Q HA 0.036 4.376 4.340 -0.000 0.000 0.206 316 Q C 0.597 176.338 176.000 -0.432 0.000 0.921 316 Q CA 1.641 57.267 55.803 -0.295 0.000 0.911 316 Q CB -0.212 28.256 28.738 -0.451 0.000 1.032 316 Q HN 0.415 nan 8.270 nan 0.000 0.510 317 F N 1.213 121.180 119.950 0.028 0.000 2.640 317 F HA 0.350 4.877 4.527 -0.000 0.000 0.285 317 F C 1.243 177.063 175.800 0.033 0.000 1.031 317 F CA -0.708 57.309 58.000 0.028 0.000 1.240 317 F CB 0.475 39.491 39.000 0.027 0.000 1.011 317 F HN -0.030 nan 8.300 nan 0.000 0.656 318 I N -0.981 119.718 120.570 0.216 0.000 2.664 318 I HA 0.500 4.670 4.170 -0.000 0.000 0.308 318 I C -0.321 175.853 176.117 0.094 0.000 0.984 318 I CA -0.838 60.546 61.300 0.140 0.000 1.213 318 I CB 2.001 40.073 38.000 0.119 0.000 1.379 318 I HN 0.072 nan 8.210 nan 0.000 0.501 319 M N 5.243 124.891 119.600 0.079 0.000 1.986 319 M HA 0.401 4.880 4.480 -0.000 0.000 0.247 319 M C -2.322 174.011 176.300 0.055 0.000 0.851 319 M CA -1.607 53.732 55.300 0.065 0.000 0.785 319 M CB 1.295 33.934 32.600 0.066 0.000 1.554 319 M HN 0.380 nan 8.290 nan 0.000 0.361 320 P HA -0.031 nan 4.420 nan 0.000 0.217 320 P C -0.283 177.039 177.300 0.037 0.000 1.148 320 P CA 0.904 64.028 63.100 0.040 0.000 0.828 320 P CB 0.250 31.972 31.700 0.037 0.000 0.783 321 A N -1.741 121.103 122.820 0.041 0.000 2.515 321 A HA 0.519 4.838 4.320 -0.000 0.000 0.296 321 A C -0.516 177.095 177.584 0.046 0.000 1.094 321 A CA -0.592 51.469 52.037 0.041 0.000 0.718 321 A CB 0.787 19.809 19.000 0.038 0.000 1.307 321 A HN -0.179 nan 8.150 nan 0.000 0.408 322 N N 0.707 119.435 118.700 0.046 0.000 2.415 322 N HA 0.141 4.881 4.740 -0.000 0.000 0.248 322 N C 0.164 175.705 175.510 0.051 0.000 1.271 322 N CA 0.123 53.202 53.050 0.048 0.000 0.913 322 N CB 0.291 38.801 38.487 0.039 0.000 1.129 322 N HN 0.860 nan 8.380 nan 0.000 0.444 323 N N -0.298 118.441 118.700 0.065 0.000 2.415 323 N HA -0.032 4.708 4.740 -0.000 0.000 0.248 323 N C 1.052 176.556 175.510 -0.011 0.000 1.271 323 N CA -0.165 52.920 53.050 0.060 0.000 0.913 323 N CB 0.355 38.936 38.487 0.157 0.000 1.129 323 N HN 0.595 nan 8.380 nan 0.000 0.444 324 Q N -0.128 119.585 119.800 -0.145 0.000 2.135 324 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 324 Q C 0.829 176.668 176.000 -0.269 0.000 0.981 324 Q CA 1.458 57.126 55.803 -0.226 0.000 0.856 324 Q CB -0.532 27.980 28.738 -0.378 0.000 0.902 324 Q HN 0.681 nan 8.270 nan 0.000 0.425 325 F N 1.907 121.861 119.950 0.006 0.000 2.084 325 F HA -0.074 4.453 4.527 -0.000 0.000 0.296 325 F C 2.708 178.429 175.800 -0.131 0.000 1.111 325 F CA 1.303 59.263 58.000 -0.066 0.000 1.224 325 F CB -0.701 38.223 39.000 -0.126 0.000 0.991 325 F HN 0.006 nan 8.300 nan 0.000 0.471 326 S N 0.200 115.936 115.700 0.059 0.000 2.368 326 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 326 S C 2.362 176.917 174.600 -0.075 0.000 1.029 326 S CA 1.015 59.185 58.200 -0.051 0.000 0.988 326 S CB -0.817 62.382 63.200 -0.001 0.000 0.838 326 S HN 0.353 nan 8.310 nan 0.000 0.462 327 A N 1.495 124.292 122.820 -0.039 0.000 1.877 327 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 327 A C 2.135 179.605 177.584 -0.191 0.000 1.186 327 A CA 1.826 53.838 52.037 -0.043 0.000 0.620 327 A CB -0.846 18.179 19.000 0.042 0.000 0.822 327 A HN 0.563 nan 8.150 nan 0.000 0.443 328 Q N -0.330 119.314 119.800 -0.260 0.000 2.077 328 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 328 Q C 2.047 177.853 176.000 -0.322 0.000 0.989 328 Q CA 1.863 57.364 55.803 -0.505 0.000 0.853 328 Q CB -0.281 28.340 28.738 -0.194 0.000 0.907 328 Q HN 0.687 nan 8.270 nan 0.000 0.418 329 L N 0.642 121.724 121.223 -0.236 0.000 2.017 329 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 329 L C 2.070 178.899 176.870 -0.068 0.000 1.073 329 L CA 1.286 55.985 54.840 -0.235 0.000 0.745 329 L CB -0.415 41.337 42.059 -0.512 0.000 0.894 329 L HN 0.242 nan 8.230 nan 0.000 0.432 330 D N -1.593 118.761 120.400 -0.075 0.000 2.269 330 D HA -0.171 4.469 4.640 -0.000 0.000 0.208 330 D C 1.921 178.172 176.300 -0.082 0.000 0.963 330 D CA 0.852 54.850 54.000 -0.004 0.000 0.864 330 D CB -0.035 40.813 40.800 0.079 0.000 0.936 330 D HN 0.368 nan 8.370 nan 0.000 0.505 331 H N 0.528 119.457 119.070 -0.235 0.000 2.321 331 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 331 H C 1.949 177.125 175.328 -0.255 0.000 1.087 331 H CA 1.161 57.051 56.048 -0.263 0.000 1.319 331 H CB -0.260 29.206 29.762 -0.494 0.000 1.379 331 H HN 0.051 nan 8.280 nan 0.000 0.501 332 L N 0.358 121.403 121.223 -0.297 0.000 2.017 332 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 332 L C 2.453 178.904 176.870 -0.698 0.000 1.073 332 L CA 1.988 56.605 54.840 -0.372 0.000 0.745 332 L CB -1.388 40.587 42.059 -0.140 0.000 0.894 332 L HN 0.370 nan 8.230 nan 0.000 0.432 333 A N -0.492 121.831 122.820 -0.828 0.000 1.859 333 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 333 A C 2.186 179.321 177.584 -0.749 0.000 1.198 333 A CA 2.141 53.422 52.037 -1.260 0.000 0.629 333 A CB -0.859 17.776 19.000 -0.610 0.000 0.830 333 A HN 0.620 nan 8.150 nan 0.000 0.446 334 E N -0.480 119.419 120.200 -0.501 0.000 2.118 334 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 334 E C 2.315 178.685 176.600 -0.383 0.000 0.992 334 E CA 0.918 57.068 56.400 -0.416 0.000 0.804 334 E CB -0.312 29.203 29.700 -0.309 0.000 0.741 334 E HN 0.635 nan 8.360 nan 0.000 0.458 335 A N 0.868 123.417 122.820 -0.451 0.000 1.883 335 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 335 A C 2.503 179.906 177.584 -0.301 0.000 1.186 335 A CA 1.346 53.163 52.037 -0.366 0.000 0.624 335 A CB -0.693 18.067 19.000 -0.400 0.000 0.822 335 A HN 0.124 nan 8.150 nan 0.000 0.444 336 V N 0.272 119.947 119.914 -0.398 0.000 2.295 336 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 336 V C 2.425 178.416 176.094 -0.172 0.000 1.049 336 V CA 2.064 64.179 62.300 -0.308 0.000 1.024 336 V CB -0.711 30.871 31.823 -0.402 0.000 0.648 336 V HN 0.580 nan 8.190 nan 0.000 0.447 337 I N 0.494 120.939 120.570 -0.209 0.000 2.286 337 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 337 I C 1.744 177.791 176.117 -0.117 0.000 1.115 337 I CA 1.876 63.095 61.300 -0.135 0.000 1.392 337 I CB -0.493 37.402 38.000 -0.176 0.000 1.065 337 I HN 0.413 nan 8.210 nan 0.000 0.418 338 N N 0.677 119.289 118.700 -0.146 0.000 2.280 338 N HA 0.013 4.753 4.740 -0.000 0.000 0.192 338 N C -0.093 175.368 175.510 -0.083 0.000 1.109 338 N CA -0.071 52.914 53.050 -0.108 0.000 0.855 338 N CB 0.086 38.501 38.487 -0.120 0.000 0.974 338 N HN 0.278 nan 8.380 nan 0.000 0.482 339 N N 1.207 119.857 118.700 -0.083 0.000 2.696 339 N HA -0.170 4.570 4.740 -0.000 0.000 0.256 339 N C -1.423 174.053 175.510 -0.056 0.000 1.031 339 N CA 0.507 53.525 53.050 -0.054 0.000 0.730 339 N CB -0.250 38.219 38.487 -0.030 0.000 0.894 339 N HN 0.103 nan 8.380 nan 0.000 0.544 340 K N 0.730 121.082 120.400 -0.081 0.000 2.477 340 K HA 0.525 4.844 4.320 -0.000 0.000 0.255 340 K C -2.497 174.060 176.600 -0.071 0.000 0.952 340 K CA -1.456 54.789 56.287 -0.070 0.000 0.826 340 K CB 1.959 34.410 32.500 -0.081 0.000 1.331 340 K HN 0.075 nan 8.250 nan 0.000 0.437 341 P HA 0.092 nan 4.420 nan 0.000 0.272 341 P C 0.028 177.331 177.300 0.005 0.000 1.223 341 P CA -0.444 62.652 63.100 -0.007 0.000 0.784 341 P CB 0.886 32.593 31.700 0.011 0.000 0.923 342 V N 2.997 122.941 119.914 0.050 0.000 3.083 342 V HA 0.137 4.257 4.120 -0.000 0.000 0.306 342 V C 2.102 178.379 176.094 0.305 0.000 1.077 342 V CA -0.255 62.144 62.300 0.165 0.000 1.073 342 V CB 0.813 32.739 31.823 0.171 0.000 1.081 342 V HN 0.643 nan 8.190 nan 0.000 0.474 343 R N 1.563 122.405 120.500 0.569 0.000 2.246 343 R HA 0.155 4.495 4.340 -0.000 0.000 0.199 343 R C 0.354 176.782 176.300 0.215 0.000 0.984 343 R CA 0.816 57.071 56.100 0.258 0.000 1.015 343 R CB 0.273 30.627 30.300 0.091 0.000 0.930 343 R HN 0.657 nan 8.270 nan 0.000 0.475 344 S N 3.085 119.001 115.700 0.361 0.000 2.078 344 S HA 0.324 4.794 4.470 -0.000 0.000 0.168 344 S C -2.548 172.244 174.600 0.321 0.000 1.542 344 S CA -1.193 57.238 58.200 0.386 0.000 1.223 344 S CB 1.592 65.127 63.200 0.559 0.000 1.152 344 S HN 0.274 nan 8.310 nan 0.000 0.452 345 P HA 0.183 nan 4.420 nan 0.000 0.274 345 P C 1.236 178.665 177.300 0.214 0.000 1.256 345 P CA -0.182 63.041 63.100 0.206 0.000 0.795 345 P CB 0.589 32.383 31.700 0.156 0.000 1.038 346 G N 1.090 110.003 108.800 0.189 0.000 2.469 346 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 346 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 346 G C 1.244 176.237 174.900 0.155 0.000 1.136 346 G CA 0.824 46.030 45.100 0.176 0.000 0.759 346 G HN 0.466 nan 8.290 nan 0.000 0.562 347 E N 0.141 120.435 120.200 0.156 0.000 2.110 347 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 347 E C 2.270 178.962 176.600 0.153 0.000 0.988 347 E CA 1.273 57.779 56.400 0.176 0.000 0.804 347 E CB -0.163 29.686 29.700 0.249 0.000 0.745 347 E HN 0.561 nan 8.360 nan 0.000 0.458 348 E N 0.002 120.315 120.200 0.188 0.000 2.047 348 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 348 E C 2.114 178.764 176.600 0.082 0.000 0.987 348 E CA 1.537 58.002 56.400 0.109 0.000 0.799 348 E CB -0.736 29.050 29.700 0.143 0.000 0.752 348 E HN 0.229 nan 8.360 nan 0.000 0.449 349 G N 0.499 109.449 108.800 0.249 0.000 2.432 349 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 349 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 349 G C 1.665 176.645 174.900 0.133 0.000 1.135 349 G CA 0.988 46.278 45.100 0.316 0.000 0.767 349 G HN 0.368 nan 8.290 nan 0.000 0.550 350 M N -0.281 119.353 119.600 0.056 0.000 2.200 350 M HA 0.007 4.486 4.480 -0.000 0.000 0.265 350 M C 2.595 178.837 176.300 -0.097 0.000 1.066 350 M CA 1.784 57.076 55.300 -0.014 0.000 1.127 350 M CB -0.003 32.586 32.600 -0.018 0.000 1.379 350 M HN 0.290 nan 8.290 nan 0.000 0.420 351 Q N 0.926 120.600 119.800 -0.210 0.000 2.096 351 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 351 Q C 1.318 177.261 176.000 -0.096 0.000 0.982 351 Q CA 2.442 58.065 55.803 -0.300 0.000 0.850 351 Q CB -0.375 27.831 28.738 -0.886 0.000 0.901 351 Q HN 0.519 nan 8.270 nan 0.000 0.422 352 D N -0.982 119.381 120.400 -0.062 0.000 2.097 352 D HA -0.112 4.527 4.640 -0.000 0.000 0.197 352 D C 1.915 178.201 176.300 -0.024 0.000 0.984 352 D CA 1.458 55.449 54.000 -0.015 0.000 0.826 352 D CB -0.202 40.641 40.800 0.071 0.000 0.973 352 D HN 0.185 nan 8.370 nan 0.000 0.460 353 V N 0.856 120.766 119.914 -0.007 0.000 2.392 353 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 353 V C 2.552 178.627 176.094 -0.030 0.000 1.059 353 V CA 1.567 63.858 62.300 -0.016 0.000 1.051 353 V CB -0.393 31.430 31.823 0.001 0.000 0.658 353 V HN 0.123 nan 8.190 nan 0.000 0.455 354 R N -0.535 119.937 120.500 -0.047 0.000 2.075 354 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 354 R C 2.293 178.669 176.300 0.128 0.000 1.126 354 R CA 1.417 57.472 56.100 -0.074 0.000 0.963 354 R CB -0.221 29.915 30.300 -0.274 0.000 0.858 354 R HN 0.439 nan 8.270 nan 0.000 0.435 355 L N 0.096 121.421 121.223 0.169 0.000 2.056 355 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 355 L C 2.313 179.139 176.870 -0.073 0.000 1.078 355 L CA 1.119 56.031 54.840 0.120 0.000 0.749 355 L CB -0.286 41.779 42.059 0.009 0.000 0.901 355 L HN 0.230 nan 8.230 nan 0.000 0.433 356 I N -0.490 119.981 120.570 -0.165 0.000 2.361 356 I HA -0.330 3.840 4.170 -0.000 0.000 0.251 356 I C 2.725 178.682 176.117 -0.267 0.000 1.133 356 I CA 1.207 62.292 61.300 -0.358 0.000 1.413 356 I CB -0.204 37.590 38.000 -0.343 0.000 1.073 356 I HN 0.382 nan 8.210 nan 0.000 0.424 357 Q N 0.867 120.639 119.800 -0.047 0.000 2.050 357 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 357 Q C 2.368 178.415 176.000 0.078 0.000 0.980 357 Q CA 1.965 57.809 55.803 0.069 0.000 0.840 357 Q CB -0.114 28.655 28.738 0.051 0.000 0.898 357 Q HN 0.557 nan 8.270 nan 0.000 0.424 358 A N 0.724 123.595 122.820 0.084 0.000 1.883 358 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 358 A C 1.992 179.591 177.584 0.026 0.000 1.186 358 A CA 1.479 53.574 52.037 0.096 0.000 0.624 358 A CB -0.735 18.347 19.000 0.137 0.000 0.822 358 A HN 0.485 nan 8.150 nan 0.000 0.444 359 I N -1.905 118.619 120.570 -0.076 0.000 2.226 359 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 359 I C 2.344 178.446 176.117 -0.026 0.000 1.100 359 I CA 1.325 62.553 61.300 -0.120 0.000 1.374 359 I CB -0.357 37.430 38.000 -0.356 0.000 1.057 359 I HN 0.364 nan 8.210 nan 0.000 0.413 360 Y N 0.660 120.940 120.300 -0.033 0.000 2.242 360 Y HA -0.235 4.315 4.550 -0.000 0.000 0.291 360 Y C 2.570 178.470 175.900 0.001 0.000 1.137 360 Y CA 1.373 59.459 58.100 -0.024 0.000 1.181 360 Y CB -0.688 37.752 38.460 -0.033 0.000 0.989 360 Y HN 0.184 nan 8.280 nan 0.000 0.527 361 E N 0.272 120.578 120.200 0.176 0.000 2.077 361 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 361 E C 2.300 178.958 176.600 0.097 0.000 0.989 361 E CA 1.445 57.913 56.400 0.113 0.000 0.800 361 E CB -0.411 29.346 29.700 0.095 0.000 0.746 361 E HN 0.285 nan 8.360 nan 0.000 0.452 362 A N 0.677 123.552 122.820 0.091 0.000 1.902 362 A HA -0.018 4.301 4.320 -0.000 0.000 0.217 362 A C 2.428 180.078 177.584 0.109 0.000 1.181 362 A CA 2.051 54.140 52.037 0.086 0.000 0.623 362 A CB -0.967 18.077 19.000 0.073 0.000 0.818 362 A HN 0.389 nan 8.150 nan 0.000 0.443 363 A N -0.563 122.334 122.820 0.128 0.000 1.969 363 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 363 A C 2.229 179.884 177.584 0.118 0.000 1.169 363 A CA 1.529 53.651 52.037 0.141 0.000 0.635 363 A CB -0.436 18.642 19.000 0.130 0.000 0.810 363 A HN 0.551 nan 8.150 nan 0.000 0.445 364 R N -0.231 120.327 120.500 0.098 0.000 2.075 364 R HA -0.116 4.223 4.340 -0.000 0.000 0.232 364 R C 2.186 178.529 176.300 0.072 0.000 1.126 364 R CA 2.087 58.229 56.100 0.070 0.000 0.963 364 R CB -0.349 29.983 30.300 0.053 0.000 0.858 364 R HN 0.618 nan 8.270 nan 0.000 0.435 365 T N -3.811 110.787 114.554 0.073 0.000 3.057 365 T HA 0.177 4.527 4.350 -0.000 0.000 0.254 365 T C 1.219 175.961 174.700 0.070 0.000 1.094 365 T CA 0.521 62.659 62.100 0.063 0.000 1.088 365 T CB 0.520 69.420 68.868 0.054 0.000 0.934 365 T HN 0.420 nan 8.240 nan 0.000 0.497 366 G N 1.761 110.615 108.800 0.090 0.000 2.176 366 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.252 366 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.252 366 G C -0.015 174.924 174.900 0.065 0.000 1.024 366 G CA -0.106 45.050 45.100 0.093 0.000 0.755 366 G HN 0.644 nan 8.290 nan 0.000 0.507 367 R N -0.413 120.123 120.500 0.060 0.000 2.837 367 R HA 0.563 4.903 4.340 -0.000 0.000 0.271 367 R C -2.682 173.642 176.300 0.040 0.000 0.993 367 R CA -1.916 54.209 56.100 0.042 0.000 0.931 367 R CB 1.955 32.276 30.300 0.035 0.000 1.206 367 R HN 0.140 nan 8.270 nan 0.000 0.474 368 P HA 0.176 nan 4.420 nan 0.000 0.279 368 P C -0.531 176.774 177.300 0.009 0.000 1.239 368 P CA -0.272 62.836 63.100 0.013 0.000 0.789 368 P CB 1.008 32.708 31.700 -0.001 0.000 0.933 369 V N 3.876 123.791 119.914 0.002 0.000 2.417 369 V HA 0.232 4.352 4.120 -0.000 0.000 0.291 369 V C 0.771 176.841 176.094 -0.041 0.000 1.024 369 V CA -0.836 61.468 62.300 0.006 0.000 0.861 369 V CB 1.278 33.123 31.823 0.036 0.000 0.985 369 V HN 0.629 nan 8.190 nan 0.000 0.436 370 N N 3.088 121.767 118.700 -0.034 0.000 2.475 370 N HA 0.062 4.801 4.740 -0.000 0.000 0.267 370 N C 0.598 176.006 175.510 -0.171 0.000 1.169 370 N CA 0.458 53.455 53.050 -0.089 0.000 0.947 370 N CB 1.622 40.086 38.487 -0.037 0.000 1.061 370 N HN 0.864 nan 8.380 nan 0.000 0.466 371 T N -0.637 113.671 114.554 -0.409 0.000 3.252 371 T HA 0.057 4.407 4.350 -0.000 0.000 0.286 371 T C 0.222 174.286 174.700 -1.061 0.000 1.013 371 T CA -0.551 60.940 62.100 -1.015 0.000 0.914 371 T CB -0.087 68.090 68.868 -1.151 0.000 1.131 371 T HN 0.296 nan 8.240 nan 0.000 0.529 372 D N 2.115 122.233 120.400 -0.470 0.000 2.885 372 D HA 0.101 4.741 4.640 -0.000 0.000 0.234 372 D C 0.285 176.531 176.300 -0.091 0.000 1.129 372 D CA -0.803 53.029 54.000 -0.280 0.000 0.991 372 D CB -0.558 40.158 40.800 -0.140 0.000 1.137 372 D HN 0.761 nan 8.370 nan 0.000 0.459 373 W N 0.409 121.723 121.300 0.022 0.000 3.330 373 W HA 0.441 5.101 4.660 -0.000 0.000 0.348 373 W C 1.116 177.669 176.519 0.057 0.000 1.205 373 W CA -0.699 56.667 57.345 0.034 0.000 1.841 373 W CB -0.829 28.649 29.460 0.030 0.000 1.084 373 W HN 0.158 nan 8.180 nan 0.000 0.665 374 G N 0.924 109.876 108.800 0.254 0.000 2.246 374 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.273 374 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.273 374 G C -0.223 174.845 174.900 0.281 0.000 1.055 374 G CA 0.091 45.320 45.100 0.216 0.000 0.851 374 G HN 0.596 nan 8.290 nan 0.000 0.500 375 Y N 0.112 120.580 120.300 0.279 0.000 2.411 375 Y HA 0.478 5.028 4.550 -0.000 0.000 0.333 375 Y C 0.156 176.133 175.900 0.128 0.000 1.186 375 Y CA -0.380 57.856 58.100 0.227 0.000 1.381 375 Y CB 1.155 39.797 38.460 0.303 0.000 1.273 375 Y HN 0.258 nan 8.280 nan 0.000 0.546 376 V N 7.595 127.098 119.914 -0.685 0.000 2.483 376 V HA 0.317 4.437 4.120 -0.000 0.000 0.297 376 V C -0.507 175.063 176.094 -0.872 0.000 1.027 376 V CA -1.105 60.863 62.300 -0.554 0.000 0.855 376 V CB 1.319 32.990 31.823 -0.253 0.000 0.995 376 V HN 0.638 nan 8.190 nan 0.000 0.424 377 R N 3.444 123.522 120.500 -0.703 0.000 2.413 377 R HA 0.163 4.503 4.340 -0.000 0.000 0.333 377 R C 0.124 176.180 176.300 -0.406 0.000 1.074 377 R CA -0.036 55.678 56.100 -0.642 0.000 0.982 377 R CB -0.105 29.581 30.300 -1.022 0.000 0.981 377 R HN 0.729 nan 8.270 nan 0.000 0.452 378 Q N 3.099 122.725 119.800 -0.291 0.000 2.281 378 Q HA 0.302 4.642 4.340 -0.000 0.000 0.267 378 Q C 0.746 176.665 176.000 -0.135 0.000 1.053 378 Q CA 1.327 57.029 55.803 -0.167 0.000 0.905 378 Q CB 0.558 29.235 28.738 -0.101 0.000 1.195 378 Q HN 0.802 nan 8.270 nan 0.000 0.398 379 G N 2.782 111.513 108.800 -0.114 0.000 2.141 379 G HA2 0.034 3.994 3.960 -0.000 0.000 0.231 379 G HA3 0.034 3.994 3.960 -0.000 0.000 0.231 379 G C 0.520 175.355 174.900 -0.108 0.000 0.984 379 G CA 0.033 45.084 45.100 -0.083 0.000 0.660 379 G HN 1.640 nan 8.290 nan 0.000 0.525 380 G N -1.737 106.969 108.800 -0.155 0.000 2.855 380 G HA2 0.117 4.077 3.960 -0.000 0.000 0.352 380 G HA3 0.117 4.077 3.960 -0.000 0.000 0.352 380 G C -0.096 174.665 174.900 -0.233 0.000 1.415 380 G CA 0.062 45.090 45.100 -0.120 0.000 0.871 380 G HN 1.232 nan 8.290 nan 0.000 0.543 381 Y N 0.000 120.242 120.300 -0.097 0.000 2.660 381 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 381 Y CA 0.000 58.009 58.100 -0.151 0.000 1.940 381 Y CB 0.000 38.425 38.460 -0.058 0.000 1.050 381 Y HN 0.000 nan 8.280 nan 0.000 0.758