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 3m5u_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKINFSAGPS TLPLEILEQA QKELCDYQGR GYSIXEISHR TKVFEEVHFG DATA SEQUENCE AQEKAKKLYE LNDDYEVLFL QGGASLQFAX IPXNLALNGV CEYANTGVWT DATA SEQUENCE KKAIKEAQIL GVNVKTVASS EESNFDHIPR VEFSDNADYA YICSNNTIYG DATA SEQUENCE TQYQNYPKTK TPLIVDASSD FFSRKVDFSN IALFYGGVQK NAGISGLSCI DATA SEQUENCE FIRKDXLERS KNKQIPSXLN YLTHAENQSL FNTPPTFAIY XFNLEXDWLL DATA SEQUENCE NQGGLDKVHE KNSQKATXLY ECIDLSNGFY KGHADKKDRS LXNVSFNIAK DATA SEQUENCE NKDLEPLFVK EAEEAGXIGL KGHRILGGIR ASIYNALNLD QVKTLCEFXK DATA SEQUENCE EFQGKYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.280 176.300 -0.034 0.000 0.893 2 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 2 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 3 K N 1.879 122.257 120.400 -0.037 0.000 2.380 3 K HA 0.247 4.567 4.320 0.001 0.000 0.267 3 K C -0.016 176.533 176.600 -0.085 0.000 0.990 3 K CA 0.173 56.432 56.287 -0.047 0.000 0.946 3 K CB 0.336 32.814 32.500 -0.037 0.000 0.937 3 K HN 0.365 nan 8.250 nan 0.000 0.491 4 I N 2.657 123.164 120.570 -0.105 0.000 2.396 4 I HA 0.051 4.221 4.170 0.001 0.000 0.289 4 I C 0.177 176.108 176.117 -0.309 0.000 1.056 4 I CA -0.381 60.782 61.300 -0.228 0.000 1.365 4 I CB 0.618 38.481 38.000 -0.228 0.000 1.407 4 I HN 0.418 nan 8.210 nan 0.000 0.509 5 N N 6.599 125.067 118.700 -0.386 0.000 2.479 5 N HA 0.296 5.037 4.740 0.001 0.000 0.261 5 N C -0.445 174.876 175.510 -0.316 0.000 0.979 5 N CA -0.463 52.440 53.050 -0.245 0.000 0.930 5 N CB 0.674 39.094 38.487 -0.112 0.000 1.172 5 N HN 0.312 nan 8.380 nan 0.000 0.499 6 F N 0.555 120.511 119.950 0.010 0.000 2.645 6 F HA 0.296 4.823 4.527 0.001 0.000 0.300 6 F C 1.062 176.876 175.800 0.022 0.000 1.115 6 F CA -0.391 57.611 58.000 0.004 0.000 1.355 6 F CB -0.054 38.940 39.000 -0.011 0.000 1.026 6 F HN 0.220 nan 8.300 nan 0.000 0.536 7 S N 0.784 116.588 115.700 0.173 0.000 2.558 7 S HA 0.137 4.607 4.470 0.001 0.000 0.291 7 S C 1.394 176.141 174.600 0.244 0.000 1.306 7 S CA 0.233 58.534 58.200 0.169 0.000 1.056 7 S CB 1.157 64.435 63.200 0.130 0.000 0.836 7 S HN 0.413 nan 8.310 nan 0.000 0.504 8 A N 2.090 125.052 122.820 0.237 0.000 2.208 8 A HA 0.519 4.840 4.320 0.001 0.000 0.209 8 A C 1.037 178.839 177.584 0.363 0.000 1.161 8 A CA 0.450 52.689 52.037 0.336 0.000 0.782 8 A CB -0.529 18.613 19.000 0.236 0.000 0.816 8 A HN 1.494 nan 8.150 nan 0.000 0.477 9 G N -0.111 108.830 108.800 0.235 0.000 2.542 9 G HA2 0.339 4.299 3.960 0.001 0.000 0.391 9 G HA3 0.339 4.299 3.960 0.001 0.000 0.391 9 G C -3.025 171.931 174.900 0.093 0.000 1.551 9 G CA -0.777 44.399 45.100 0.126 0.000 0.946 9 G HN 0.129 nan 8.290 nan 0.000 0.662 10 P HA 0.487 nan 4.420 nan 0.000 0.269 10 P C 0.337 177.676 177.300 0.066 0.000 1.217 10 P CA -0.050 63.074 63.100 0.039 0.000 0.783 10 P CB 0.873 32.590 31.700 0.029 0.000 0.898 11 S N -0.954 114.773 115.700 0.045 0.000 2.715 11 S HA 0.526 4.997 4.470 0.001 0.000 0.307 11 S C -0.183 174.442 174.600 0.042 0.000 1.119 11 S CA -0.802 57.459 58.200 0.103 0.000 0.937 11 S CB 1.110 64.415 63.200 0.176 0.000 1.150 11 S HN 0.453 nan 8.310 nan 0.000 0.521 12 T N 0.820 115.404 114.554 0.049 0.000 2.926 12 T HA 0.394 4.744 4.350 0.001 0.000 0.307 12 T C -0.451 174.207 174.700 -0.070 0.000 1.059 12 T CA -0.172 61.915 62.100 -0.022 0.000 1.122 12 T CB -0.688 68.148 68.868 -0.053 0.000 0.972 12 T HN 0.449 nan 8.240 nan 0.000 0.545 13 L N 5.597 126.750 121.223 -0.115 0.000 2.334 13 L HA 0.470 4.811 4.340 0.001 0.000 0.272 13 L C -2.009 174.696 176.870 -0.275 0.000 1.020 13 L CA -2.588 52.129 54.840 -0.205 0.000 0.812 13 L CB 1.558 43.510 42.059 -0.179 0.000 1.264 13 L HN 0.499 nan 8.230 nan 0.000 0.439 14 P HA -0.049 nan 4.420 nan 0.000 0.264 14 P C 0.417 177.520 177.300 -0.329 0.000 1.193 14 P CA -0.222 62.553 63.100 -0.543 0.000 0.763 14 P CB 0.605 31.554 31.700 -1.251 0.000 0.810 15 L N 4.998 126.109 121.223 -0.187 0.000 2.079 15 L HA -0.204 4.137 4.340 0.001 0.000 0.210 15 L C 2.004 178.814 176.870 -0.099 0.000 1.081 15 L CA 1.878 56.650 54.840 -0.112 0.000 0.752 15 L CB -1.097 40.926 42.059 -0.060 0.000 0.896 15 L HN 0.501 nan 8.230 nan 0.000 0.433 16 E N -0.945 119.196 120.200 -0.099 0.000 2.204 16 E HA -0.225 4.125 4.350 0.001 0.000 0.194 16 E C 2.214 178.762 176.600 -0.087 0.000 0.989 16 E CA 1.546 57.914 56.400 -0.052 0.000 0.824 16 E CB -0.571 29.140 29.700 0.019 0.000 0.756 16 E HN 0.612 nan 8.360 nan 0.000 0.477 17 I N 1.051 121.506 120.570 -0.191 0.000 2.286 17 I HA -0.214 3.956 4.170 0.001 0.000 0.245 17 I C 2.566 178.617 176.117 -0.110 0.000 1.104 17 I CA 0.747 61.929 61.300 -0.196 0.000 1.397 17 I CB -0.126 37.672 38.000 -0.337 0.000 1.072 17 I HN 0.163 nan 8.210 nan 0.000 0.417 18 L N 0.378 121.540 121.223 -0.101 0.000 2.046 18 L HA -0.245 4.096 4.340 0.001 0.000 0.208 18 L C 2.461 179.339 176.870 0.013 0.000 1.077 18 L CA 1.658 56.480 54.840 -0.029 0.000 0.747 18 L CB -0.451 41.584 42.059 -0.040 0.000 0.896 18 L HN 0.266 nan 8.230 nan 0.000 0.432 19 E N -0.560 119.637 120.200 -0.006 0.000 2.077 19 E HA -0.307 4.043 4.350 0.001 0.000 0.193 19 E C 2.043 178.666 176.600 0.039 0.000 0.989 19 E CA 1.390 57.799 56.400 0.014 0.000 0.800 19 E CB 0.049 29.750 29.700 0.003 0.000 0.746 19 E HN 0.341 nan 8.360 nan 0.000 0.452 20 Q N 0.546 120.368 119.800 0.037 0.000 2.079 20 Q HA -0.118 4.223 4.340 0.001 0.000 0.200 20 Q C 1.887 177.978 176.000 0.152 0.000 0.974 20 Q CA 1.924 57.769 55.803 0.070 0.000 0.840 20 Q CB -0.293 28.468 28.738 0.038 0.000 0.898 20 Q HN 0.216 nan 8.270 nan 0.000 0.430 21 A N 0.254 123.183 122.820 0.181 0.000 1.930 21 A HA -0.208 4.112 4.320 0.001 0.000 0.217 21 A C 2.096 179.815 177.584 0.225 0.000 1.175 21 A CA 1.477 53.708 52.037 0.322 0.000 0.627 21 A CB -0.716 18.500 19.000 0.360 0.000 0.815 21 A HN 0.630 nan 8.150 nan 0.000 0.443 22 Q N 0.526 120.410 119.800 0.141 0.000 1.993 22 Q HA -0.234 4.106 4.340 0.001 0.000 0.202 22 Q C 2.054 178.099 176.000 0.075 0.000 0.984 22 Q CA 2.036 57.893 55.803 0.091 0.000 0.837 22 Q CB -0.257 28.515 28.738 0.057 0.000 0.902 22 Q HN 0.763 nan 8.270 nan 0.000 0.423 23 K N 0.192 120.634 120.400 0.070 0.000 2.281 23 K HA -0.183 4.138 4.320 0.001 0.000 0.203 23 K C 0.889 177.521 176.600 0.054 0.000 1.046 23 K CA 1.810 58.127 56.287 0.050 0.000 0.938 23 K CB -0.082 32.441 32.500 0.038 0.000 0.737 23 K HN 0.475 nan 8.250 nan 0.000 0.458 24 E N 0.360 120.615 120.200 0.092 0.000 2.812 24 E HA 0.066 4.416 4.350 0.001 0.000 0.211 24 E C 1.293 177.951 176.600 0.097 0.000 0.986 24 E CA -0.289 56.166 56.400 0.093 0.000 1.119 24 E CB 0.138 29.912 29.700 0.124 0.000 1.046 24 E HN 0.065 nan 8.360 nan 0.000 0.474 25 L N 0.594 121.861 121.223 0.074 0.000 2.131 25 L HA -0.080 4.260 4.340 0.001 0.000 0.210 25 L C 1.697 178.565 176.870 -0.003 0.000 1.092 25 L CA 1.671 56.530 54.840 0.032 0.000 0.759 25 L CB -0.101 41.967 42.059 0.014 0.000 0.903 25 L HN 0.449 nan 8.230 nan 0.000 0.435 26 C N -1.584 117.719 119.300 0.005 0.000 2.735 26 C HA 0.274 4.735 4.460 0.001 0.000 0.271 26 C C 0.619 175.609 174.990 0.001 0.000 1.281 26 C CA -0.287 58.731 59.018 -0.000 0.000 1.719 26 C CB -0.542 27.196 27.740 -0.003 0.000 2.024 26 C HN 0.524 nan 8.230 nan 0.000 0.566 27 D N -0.210 120.187 120.400 -0.004 0.000 2.668 27 D HA 0.132 4.772 4.640 0.001 0.000 0.247 27 D C -0.896 175.377 176.300 -0.044 0.000 1.268 27 D CA -0.327 53.645 54.000 -0.047 0.000 0.842 27 D CB -0.161 40.613 40.800 -0.042 0.000 1.399 27 D HN 0.306 nan 8.370 nan 0.000 0.530 28 Y N 3.106 123.273 120.300 -0.222 0.000 2.650 28 Y HA 0.159 4.710 4.550 0.001 0.000 0.342 28 Y C 0.985 176.782 175.900 -0.172 0.000 1.110 28 Y CA 0.799 58.797 58.100 -0.170 0.000 1.438 28 Y CB 0.149 38.499 38.460 -0.182 0.000 1.181 28 Y HN 0.473 nan 8.280 nan 0.000 0.526 29 Q N 4.201 123.750 119.800 -0.419 0.000 2.480 29 Q HA -0.266 4.075 4.340 0.001 0.000 0.265 29 Q C 1.102 176.956 176.000 -0.245 0.000 1.072 29 Q CA 0.896 56.451 55.803 -0.413 0.000 1.018 29 Q CB -1.736 26.606 28.738 -0.661 0.000 1.433 29 Q HN 1.348 nan 8.270 nan 0.000 0.513 30 G N -0.051 108.642 108.800 -0.179 0.000 2.166 30 G HA2 -0.386 3.575 3.960 0.001 0.000 0.260 30 G HA3 -0.386 3.575 3.960 0.001 0.000 0.260 30 G C 0.710 175.526 174.900 -0.139 0.000 0.986 30 G CA 0.649 45.673 45.100 -0.127 0.000 0.683 30 G HN 0.331 nan 8.290 nan 0.000 0.527 31 R N 0.360 120.719 120.500 -0.234 0.000 2.280 31 R HA 0.208 4.548 4.340 0.001 0.000 0.207 31 R C 1.970 178.134 176.300 -0.227 0.000 1.043 31 R CA 1.111 57.064 56.100 -0.244 0.000 1.006 31 R CB -0.650 29.413 30.300 -0.395 0.000 0.885 31 R HN 1.565 nan 8.270 nan 0.000 0.467 32 G N 0.787 109.445 108.800 -0.236 0.000 2.140 32 G HA2 -0.267 3.694 3.960 0.001 0.000 0.211 32 G HA3 -0.267 3.694 3.960 0.001 0.000 0.211 32 G C -0.337 174.603 174.900 0.066 0.000 1.013 32 G CA 0.349 45.421 45.100 -0.047 0.000 0.705 32 G HN 0.484 nan 8.290 nan 0.000 0.508 33 Y N -2.664 117.671 120.300 0.058 0.000 2.702 33 Y HA 0.784 5.335 4.550 0.001 0.000 0.336 33 Y C -0.158 175.775 175.900 0.055 0.000 1.203 33 Y CA -1.146 56.978 58.100 0.040 0.000 1.072 33 Y CB 0.425 38.903 38.460 0.030 0.000 1.327 33 Y HN 0.576 nan 8.280 nan 0.000 0.456 34 S N 1.551 117.377 115.700 0.210 0.000 2.565 34 S HA 0.412 4.883 4.470 0.001 0.000 0.276 34 S C 0.099 174.773 174.600 0.125 0.000 1.326 34 S CA -0.446 57.811 58.200 0.095 0.000 1.045 34 S CB 0.165 63.367 63.200 0.003 0.000 0.918 34 S HN 0.693 nan 8.310 nan 0.000 0.505 38 I N -2.057 118.438 120.570 -0.125 0.000 3.436 38 I HA 0.549 4.719 4.170 0.001 0.000 0.296 38 I C 0.410 176.440 176.117 -0.145 0.000 1.143 38 I CA -1.367 59.815 61.300 -0.197 0.000 1.009 38 I CB 0.671 38.484 38.000 -0.312 0.000 1.301 38 I HN -0.181 nan 8.210 nan 0.000 0.503 39 S N 0.328 115.939 115.700 -0.147 0.000 2.576 39 S HA 0.173 4.644 4.470 0.001 0.000 0.276 39 S C 1.231 175.733 174.600 -0.163 0.000 1.339 39 S CA -0.142 57.973 58.200 -0.142 0.000 1.039 39 S CB 0.065 63.146 63.200 -0.199 0.000 0.902 39 S HN 0.851 nan 8.310 nan 0.000 0.516 40 H N 3.994 122.861 119.070 -0.337 0.000 2.491 40 H HA 0.094 4.650 4.556 0.001 0.000 0.290 40 H C 0.200 175.507 175.328 -0.035 0.000 1.050 40 H CA 0.511 56.273 56.048 -0.477 0.000 1.309 40 H CB -0.177 29.219 29.762 -0.609 0.000 1.392 40 H HN 0.426 nan 8.280 nan 0.000 0.554 41 R N 2.540 122.798 120.500 -0.402 0.000 4.306 41 R HA 0.189 4.529 4.340 0.001 0.000 0.266 41 R C -0.148 176.116 176.300 -0.061 0.000 1.624 41 R CA 0.080 56.054 56.100 -0.210 0.000 1.487 41 R CB -0.448 29.653 30.300 -0.332 0.000 1.441 41 R HN 0.416 nan 8.270 nan 0.000 0.750 42 T N -3.720 110.869 114.554 0.057 0.000 2.906 42 T HA 0.250 4.601 4.350 0.001 0.000 0.295 42 T C 0.950 175.747 174.700 0.162 0.000 1.075 42 T CA -1.058 61.093 62.100 0.085 0.000 1.005 42 T CB 2.893 71.810 68.868 0.082 0.000 1.136 42 T HN 0.092 nan 8.240 nan 0.000 0.498 43 K N 0.545 121.030 120.400 0.142 0.000 2.097 43 K HA -0.090 4.231 4.320 0.001 0.000 0.206 43 K C 1.736 178.454 176.600 0.197 0.000 1.049 43 K CA 1.479 57.862 56.287 0.160 0.000 0.933 43 K CB -0.484 32.090 32.500 0.124 0.000 0.717 43 K HN 0.477 nan 8.250 nan 0.000 0.442 44 V N 1.137 121.181 119.914 0.218 0.000 2.261 44 V HA -0.228 3.893 4.120 0.001 0.000 0.246 44 V C 2.177 178.432 176.094 0.267 0.000 1.047 44 V CA 2.007 64.471 62.300 0.273 0.000 1.015 44 V CB -0.672 31.366 31.823 0.357 0.000 0.642 44 V HN 0.349 nan 8.190 nan 0.000 0.446 45 F N 1.053 121.089 119.950 0.144 0.000 2.171 45 F HA -0.145 4.383 4.527 0.001 0.000 0.300 45 F C 2.363 178.253 175.800 0.149 0.000 1.090 45 F CA 1.893 59.962 58.000 0.114 0.000 1.293 45 F CB -0.234 38.802 39.000 0.060 0.000 1.013 45 F HN 0.212 nan 8.300 nan 0.000 0.486 46 E N 0.013 120.306 120.200 0.156 0.000 2.085 46 E HA -0.295 4.055 4.350 0.001 0.000 0.194 46 E C 2.148 178.881 176.600 0.222 0.000 0.994 46 E CA 1.505 58.029 56.400 0.207 0.000 0.801 46 E CB -0.311 29.678 29.700 0.481 0.000 0.743 46 E HN 0.563 nan 8.360 nan 0.000 0.453 47 E N 0.293 120.604 120.200 0.186 0.000 2.070 47 E HA -0.224 4.127 4.350 0.001 0.000 0.197 47 E C 2.064 178.715 176.600 0.086 0.000 1.004 47 E CA 1.561 58.062 56.400 0.168 0.000 0.805 47 E CB 0.132 29.926 29.700 0.156 0.000 0.744 47 E HN 0.054 nan 8.360 nan 0.000 0.451 48 V N -0.079 119.815 119.914 -0.033 0.000 2.358 48 V HA -0.238 3.882 4.120 0.001 0.000 0.246 48 V C 2.203 178.169 176.094 -0.215 0.000 1.047 48 V CA 2.259 64.492 62.300 -0.112 0.000 1.035 48 V CB -0.703 31.025 31.823 -0.158 0.000 0.658 48 V HN 0.403 nan 8.190 nan 0.000 0.452 49 H N -0.187 118.524 119.070 -0.598 0.000 2.293 49 H HA -0.152 4.405 4.556 0.001 0.000 0.300 49 H C 1.893 177.082 175.328 -0.231 0.000 1.082 49 H CA 2.291 57.993 56.048 -0.575 0.000 1.308 49 H CB -0.184 29.034 29.762 -0.907 0.000 1.375 49 H HN 0.388 nan 8.280 nan 0.000 0.495 50 F N -0.714 119.297 119.950 0.102 0.000 2.416 50 F HA 0.177 4.704 4.527 0.001 0.000 0.296 50 F C 2.663 178.507 175.800 0.073 0.000 1.099 50 F CA 0.775 58.829 58.000 0.091 0.000 1.427 50 F CB -0.581 38.491 39.000 0.121 0.000 1.079 50 F HN 0.275 nan 8.300 nan 0.000 0.536 51 G N -0.023 108.900 108.800 0.205 0.000 2.402 51 G HA2 -0.172 3.789 3.960 0.001 0.000 0.216 51 G HA3 -0.172 3.789 3.960 0.001 0.000 0.216 51 G C 1.935 176.915 174.900 0.133 0.000 1.162 51 G CA 0.826 46.009 45.100 0.138 0.000 0.777 51 G HN 0.401 nan 8.290 nan 0.000 0.539 52 A N 0.394 123.302 122.820 0.147 0.000 1.902 52 A HA -0.092 4.228 4.320 0.001 0.000 0.217 52 A C 2.317 180.167 177.584 0.444 0.000 1.181 52 A CA 1.935 54.136 52.037 0.275 0.000 0.623 52 A CB -0.441 18.731 19.000 0.287 0.000 0.818 52 A HN 0.448 nan 8.150 nan 0.000 0.443 53 Q N -1.013 118.988 119.800 0.336 0.000 2.084 53 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 53 Q C 2.166 178.293 176.000 0.211 0.000 0.978 53 Q CA 1.710 57.616 55.803 0.172 0.000 0.844 53 Q CB -0.141 28.597 28.738 0.000 0.000 0.898 53 Q HN 0.861 nan 8.270 nan 0.000 0.426 54 E N 0.897 121.209 120.200 0.186 0.000 2.072 54 E HA -0.179 4.172 4.350 0.001 0.000 0.190 54 E C 1.654 178.333 176.600 0.131 0.000 0.982 54 E CA 0.913 57.398 56.400 0.143 0.000 0.803 54 E CB 0.209 29.979 29.700 0.116 0.000 0.755 54 E HN 0.176 nan 8.360 nan 0.000 0.453 55 K N 0.267 120.742 120.400 0.124 0.000 2.097 55 K HA -0.075 4.245 4.320 0.001 0.000 0.205 55 K C 2.111 178.784 176.600 0.122 0.000 1.050 55 K CA 1.019 57.347 56.287 0.069 0.000 0.938 55 K CB -0.104 32.394 32.500 -0.004 0.000 0.718 55 K HN 0.109 nan 8.250 nan 0.000 0.442 56 A N 1.766 124.750 122.820 0.273 0.000 1.902 56 A HA -0.221 4.100 4.320 0.001 0.000 0.217 56 A C 1.935 179.790 177.584 0.452 0.000 1.181 56 A CA 1.680 54.050 52.037 0.555 0.000 0.623 56 A CB -0.320 19.228 19.000 0.914 0.000 0.818 56 A HN 0.159 nan 8.150 nan 0.000 0.443 57 K N -0.206 120.373 120.400 0.299 0.000 2.097 57 K HA -0.096 4.225 4.320 0.001 0.000 0.205 57 K C 2.043 178.656 176.600 0.021 0.000 1.050 57 K CA 1.577 57.925 56.287 0.100 0.000 0.938 57 K CB -0.097 32.455 32.500 0.087 0.000 0.718 57 K HN 0.466 nan 8.250 nan 0.000 0.442 58 K N 0.499 120.927 120.400 0.047 0.000 2.097 58 K HA -0.094 4.227 4.320 0.001 0.000 0.205 58 K C 2.008 178.595 176.600 -0.023 0.000 1.050 58 K CA 1.048 57.336 56.287 0.001 0.000 0.938 58 K CB -0.096 32.404 32.500 -0.000 0.000 0.718 58 K HN 0.057 nan 8.250 nan 0.000 0.442 59 L N -0.392 120.831 121.223 0.000 0.000 2.046 59 L HA -0.197 4.143 4.340 0.001 0.000 0.208 59 L C 1.867 178.636 176.870 -0.168 0.000 1.077 59 L CA 1.317 56.115 54.840 -0.070 0.000 0.747 59 L CB -0.248 41.805 42.059 -0.009 0.000 0.896 59 L HN 0.175 nan 8.230 nan 0.000 0.432 60 Y N -0.238 119.996 120.300 -0.110 0.000 2.490 60 Y HA 0.002 4.552 4.550 0.001 0.000 0.281 60 Y C 0.751 176.459 175.900 -0.320 0.000 1.174 60 Y CA -0.351 57.581 58.100 -0.281 0.000 1.295 60 Y CB -0.238 37.847 38.460 -0.625 0.000 1.062 60 Y HN 0.186 nan 8.280 nan 0.000 0.522 61 E N 0.013 120.150 120.200 -0.106 0.000 2.476 61 E HA -0.243 4.108 4.350 0.001 0.000 0.251 61 E C -0.635 175.843 176.600 -0.204 0.000 1.130 61 E CA 0.050 56.381 56.400 -0.114 0.000 0.736 61 E CB -1.732 27.926 29.700 -0.070 0.000 1.298 61 E HN 0.382 nan 8.360 nan 0.000 0.400 62 L N 1.354 122.391 121.223 -0.311 0.000 2.426 62 L HA 0.169 4.509 4.340 0.001 0.000 0.271 62 L C 1.097 177.894 176.870 -0.122 0.000 1.169 62 L CA -0.105 54.508 54.840 -0.379 0.000 0.836 62 L CB 0.321 42.040 42.059 -0.567 0.000 1.112 62 L HN 0.249 nan 8.230 nan 0.000 0.465 63 N N 0.159 118.845 118.700 -0.023 0.000 2.566 63 N HA 0.101 4.842 4.740 0.001 0.000 0.299 63 N C 0.062 175.607 175.510 0.057 0.000 1.277 63 N CA -0.755 52.307 53.050 0.020 0.000 0.965 63 N CB 0.456 38.954 38.487 0.019 0.000 1.142 63 N HN 0.390 nan 8.380 nan 0.000 0.596 64 D N -1.161 119.255 120.400 0.025 0.000 2.378 64 D HA -0.057 4.583 4.640 0.001 0.000 0.227 64 D C -0.018 176.272 176.300 -0.015 0.000 1.012 64 D CA 0.545 54.557 54.000 0.019 0.000 0.905 64 D CB -0.198 40.605 40.800 0.005 0.000 0.895 64 D HN 0.473 nan 8.370 nan 0.000 0.532 65 D N -0.220 120.145 120.400 -0.058 0.000 2.312 65 D HA -0.072 4.569 4.640 0.001 0.000 0.211 65 D C 0.144 176.220 176.300 -0.373 0.000 0.964 65 D CA 0.667 54.527 54.000 -0.233 0.000 0.877 65 D CB 0.107 40.697 40.800 -0.351 0.000 0.924 65 D HN 0.335 nan 8.370 nan 0.000 0.515 66 Y N 0.534 120.812 120.300 -0.036 0.000 2.409 66 Y HA 0.328 4.879 4.550 0.001 0.000 0.339 66 Y C 0.763 176.676 175.900 0.020 0.000 1.033 66 Y CA -0.970 57.125 58.100 -0.009 0.000 1.094 66 Y CB 1.366 39.809 38.460 -0.029 0.000 1.210 66 Y HN -0.351 nan 8.280 nan 0.000 0.456 67 E N 1.765 122.076 120.200 0.184 0.000 2.204 67 E HA 0.368 4.718 4.350 0.001 0.000 0.276 67 E C -1.084 175.583 176.600 0.110 0.000 0.974 67 E CA -0.659 55.808 56.400 0.113 0.000 0.815 67 E CB 2.249 31.982 29.700 0.055 0.000 1.119 67 E HN 0.332 nan 8.360 nan 0.000 0.393 68 V N 4.615 124.540 119.914 0.018 0.000 2.348 68 V HA 0.257 4.378 4.120 0.001 0.000 0.270 68 V C 0.284 176.118 176.094 -0.433 0.000 1.037 68 V CA -0.473 61.708 62.300 -0.198 0.000 0.872 68 V CB 0.278 31.981 31.823 -0.200 0.000 1.002 68 V HN 0.399 nan 8.190 nan 0.000 0.464 69 L N 5.169 126.154 121.223 -0.396 0.000 2.309 69 L HA 0.591 4.932 4.340 0.001 0.000 0.282 69 L C -0.868 175.771 176.870 -0.385 0.000 1.036 69 L CA -0.379 54.262 54.840 -0.332 0.000 0.806 69 L CB 1.346 43.333 42.059 -0.120 0.000 1.220 69 L HN 0.412 nan 8.230 nan 0.000 0.429 70 F N 3.900 123.787 119.950 -0.105 0.000 2.347 70 F HA 0.568 5.096 4.527 0.001 0.000 0.366 70 F C 0.050 175.799 175.800 -0.085 0.000 1.107 70 F CA -0.634 57.277 58.000 -0.148 0.000 1.058 70 F CB 0.934 39.840 39.000 -0.158 0.000 1.236 70 F HN 0.172 nan 8.300 nan 0.000 0.456 71 L N 2.341 123.595 121.223 0.052 0.000 2.279 71 L HA 0.588 4.928 4.340 0.001 0.000 0.262 71 L C -0.234 176.620 176.870 -0.028 0.000 1.019 71 L CA -1.166 53.643 54.840 -0.051 0.000 0.823 71 L CB 1.863 43.811 42.059 -0.184 0.000 1.358 71 L HN 0.413 nan 8.230 nan 0.000 0.432 72 Q N -0.261 119.517 119.800 -0.037 0.000 2.193 72 Q HA 0.535 4.875 4.340 0.001 0.000 0.246 72 Q C 0.465 176.432 176.000 -0.055 0.000 0.959 72 Q CA -0.010 55.773 55.803 -0.032 0.000 0.904 72 Q CB 1.614 30.343 28.738 -0.015 0.000 1.238 72 Q HN 0.914 nan 8.270 nan 0.000 0.469 73 G N -0.284 108.484 108.800 -0.053 0.000 2.168 73 G HA2 -0.054 3.907 3.960 0.001 0.000 0.197 73 G HA3 -0.054 3.907 3.960 0.001 0.000 0.197 73 G C 0.473 175.314 174.900 -0.099 0.000 0.997 73 G CA -0.031 45.027 45.100 -0.069 0.000 0.658 73 G HN 1.216 nan 8.290 nan 0.000 0.513 74 G N -0.624 108.123 108.800 -0.090 0.000 2.806 74 G HA2 0.234 4.195 3.960 0.001 0.000 0.236 74 G HA3 0.234 4.195 3.960 0.001 0.000 0.236 74 G C 1.308 176.106 174.900 -0.169 0.000 1.387 74 G CA 1.247 46.279 45.100 -0.113 0.000 0.884 74 G HN 1.877 nan 8.290 nan 0.000 0.560 75 A N -0.772 121.925 122.820 -0.204 0.000 1.972 75 A HA 0.134 4.454 4.320 0.001 0.000 0.219 75 A C 2.771 179.969 177.584 -0.642 0.000 1.169 75 A CA 2.759 54.668 52.037 -0.213 0.000 0.635 75 A CB -0.634 18.265 19.000 -0.168 0.000 0.810 75 A HN 1.520 nan 8.150 nan 0.000 0.446 76 S N -0.514 114.769 115.700 -0.695 0.000 2.383 76 S HA -0.153 4.318 4.470 0.001 0.000 0.229 76 S C 1.790 176.079 174.600 -0.519 0.000 1.030 76 S CA 1.423 59.100 58.200 -0.871 0.000 1.002 76 S CB -0.373 62.628 63.200 -0.331 0.000 0.829 76 S HN 0.492 nan 8.310 nan 0.000 0.467 77 L N 1.983 123.018 121.223 -0.314 0.000 2.083 77 L HA -0.082 4.258 4.340 0.001 0.000 0.209 77 L C 2.240 178.993 176.870 -0.195 0.000 1.083 77 L CA 1.652 56.376 54.840 -0.193 0.000 0.752 77 L CB -0.704 41.264 42.059 -0.152 0.000 0.899 77 L HN 0.132 nan 8.230 nan 0.000 0.433 78 Q N -0.753 118.880 119.800 -0.279 0.000 2.135 78 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 78 Q C 2.199 178.200 176.000 0.002 0.000 0.981 78 Q CA 1.512 57.158 55.803 -0.262 0.000 0.856 78 Q CB -0.741 27.595 28.738 -0.669 0.000 0.902 78 Q HN 0.461 nan 8.270 nan 0.000 0.425 79 F N 0.405 120.360 119.950 0.008 0.000 2.192 79 F HA -0.110 4.417 4.527 0.001 0.000 0.301 79 F C 1.570 177.380 175.800 0.017 0.000 1.079 79 F CA 0.396 58.428 58.000 0.053 0.000 1.303 79 F CB -1.292 37.748 39.000 0.067 0.000 1.024 79 F HN -0.068 nan 8.300 nan 0.000 0.494 86 L N 1.486 122.788 121.223 0.132 0.000 2.616 86 L HA 0.473 4.813 4.340 0.001 0.000 0.229 86 L C 0.844 177.871 176.870 0.261 0.000 1.110 86 L CA -0.004 54.916 54.840 0.132 0.000 0.884 86 L CB 0.282 42.330 42.059 -0.018 0.000 1.115 86 L HN 0.045 nan 8.230 nan 0.000 0.481 87 A N 0.977 123.968 122.820 0.284 0.000 2.407 87 A HA 0.571 4.891 4.320 0.001 0.000 0.248 87 A C 0.060 177.725 177.584 0.135 0.000 1.082 87 A CA 0.037 52.229 52.037 0.257 0.000 0.785 87 A CB 0.479 19.608 19.000 0.216 0.000 1.020 87 A HN 0.217 nan 8.150 nan 0.000 0.489 88 L N 0.441 121.718 121.223 0.091 0.000 2.563 88 L HA 0.355 4.695 4.340 0.001 0.000 0.255 88 L C 0.925 177.815 176.870 0.032 0.000 1.444 88 L CA -0.820 54.053 54.840 0.054 0.000 1.526 88 L CB 0.457 42.543 42.059 0.046 0.000 1.929 88 L HN 0.741 nan 8.230 nan 0.000 0.563 89 N N -0.230 118.483 118.700 0.022 0.000 2.550 89 N HA 0.025 4.765 4.740 0.001 0.000 0.186 89 N C 0.601 176.114 175.510 0.004 0.000 1.110 89 N CA 0.520 53.577 53.050 0.013 0.000 0.912 89 N CB -0.309 38.185 38.487 0.012 0.000 0.968 89 N HN 0.577 nan 8.380 nan 0.000 0.448 90 G N 0.014 108.813 108.800 -0.000 0.000 2.508 90 G HA2 0.387 4.348 3.960 0.001 0.000 0.278 90 G HA3 0.387 4.348 3.960 0.001 0.000 0.278 90 G C -0.412 174.469 174.900 -0.030 0.000 1.389 90 G CA -0.588 44.505 45.100 -0.013 0.000 1.050 90 G HN 0.012 nan 8.290 nan 0.000 0.522 91 V N -0.693 119.198 119.914 -0.039 0.000 2.607 91 V HA 0.262 4.382 4.120 0.001 0.000 0.289 91 V C -0.045 175.968 176.094 -0.136 0.000 1.053 91 V CA -0.495 61.774 62.300 -0.053 0.000 0.996 91 V CB 1.078 32.890 31.823 -0.018 0.000 0.995 91 V HN 0.681 nan 8.190 nan 0.000 0.476 92 C N 4.679 123.876 119.300 -0.172 0.000 2.264 92 C HA 0.462 4.923 4.460 0.001 0.000 0.324 92 C C 0.324 175.253 174.990 -0.100 0.000 1.267 92 C CA -0.933 57.851 59.018 -0.390 0.000 1.618 92 C CB -0.567 26.855 27.740 -0.529 0.000 2.278 92 C HN 0.860 nan 8.230 nan 0.000 0.499 93 E N 1.742 121.861 120.200 -0.135 0.000 2.175 93 E HA 0.480 4.830 4.350 0.001 0.000 0.278 93 E C -1.418 175.310 176.600 0.213 0.000 0.969 93 E CA -0.281 56.211 56.400 0.154 0.000 0.796 93 E CB 1.437 31.299 29.700 0.271 0.000 1.104 93 E HN 0.600 nan 8.360 nan 0.000 0.395 94 Y N 0.273 120.750 120.300 0.296 0.000 2.462 94 Y HA 0.484 5.034 4.550 0.001 0.000 0.346 94 Y C -0.232 175.874 175.900 0.343 0.000 0.976 94 Y CA -0.931 57.377 58.100 0.346 0.000 1.044 94 Y CB 2.138 40.680 38.460 0.136 0.000 1.230 94 Y HN 0.549 nan 8.280 nan 0.000 0.455 95 A N 2.957 126.092 122.820 0.524 0.000 2.271 95 A HA 0.352 4.673 4.320 0.001 0.000 0.317 95 A C -0.552 177.222 177.584 0.317 0.000 1.245 95 A CA -0.780 51.448 52.037 0.319 0.000 0.857 95 A CB 0.147 19.310 19.000 0.273 0.000 1.175 95 A HN 0.885 nan 8.150 nan 0.000 0.512 96 N N 2.349 121.188 118.700 0.232 0.000 2.415 96 N HA 0.199 4.939 4.740 0.001 0.000 0.246 96 N C 0.726 176.392 175.510 0.261 0.000 1.078 96 N CA 0.434 53.624 53.050 0.233 0.000 0.942 96 N CB 0.546 39.166 38.487 0.222 0.000 1.140 96 N HN 0.692 nan 8.380 nan 0.000 0.501 97 T N -0.449 114.194 114.554 0.149 0.000 3.043 97 T HA 0.424 4.774 4.350 0.001 0.000 0.272 97 T C 0.635 175.147 174.700 -0.313 0.000 0.990 97 T CA -0.246 61.903 62.100 0.082 0.000 0.897 97 T CB 0.816 69.740 68.868 0.093 0.000 1.111 97 T HN 0.485 nan 8.240 nan 0.000 0.529 98 G N 0.366 108.641 108.800 -0.874 0.000 2.335 98 G HA2 0.359 4.320 3.960 0.001 0.000 0.291 98 G HA3 0.359 4.320 3.960 0.001 0.000 0.291 98 G C 0.113 174.515 174.900 -0.829 0.000 1.261 98 G CA -0.040 44.325 45.100 -1.225 0.000 0.871 98 G HN -0.039 nan 8.290 nan 0.000 0.491 99 V N -0.400 119.176 119.914 -0.564 0.000 2.343 99 V HA -0.104 4.017 4.120 0.001 0.000 0.247 99 V C 2.321 178.099 176.094 -0.527 0.000 1.051 99 V CA 2.539 64.467 62.300 -0.621 0.000 1.036 99 V CB -0.797 30.419 31.823 -1.011 0.000 0.654 99 V HN 0.614 nan 8.190 nan 0.000 0.451 100 W N 0.399 121.642 121.300 -0.096 0.000 2.467 100 W HA -0.101 4.560 4.660 0.001 0.000 0.275 100 W C 2.713 179.111 176.519 -0.201 0.000 1.239 100 W CA 1.141 58.458 57.345 -0.046 0.000 1.266 100 W CB -0.830 28.691 29.460 0.102 0.000 1.112 100 W HN 0.343 nan 8.180 nan 0.000 0.576 101 T N -1.814 112.766 114.554 0.045 0.000 2.896 101 T HA -0.033 4.318 4.350 0.001 0.000 0.263 101 T C 1.658 176.281 174.700 -0.129 0.000 1.050 101 T CA 0.740 62.848 62.100 0.014 0.000 1.140 101 T CB -0.270 68.706 68.868 0.180 0.000 0.877 101 T HN -0.000 nan 8.240 nan 0.000 0.457 102 K N 1.554 121.875 120.400 -0.132 0.000 2.044 102 K HA -0.106 4.214 4.320 0.001 0.000 0.210 102 K C 2.440 178.935 176.600 -0.176 0.000 1.049 102 K CA 1.475 57.692 56.287 -0.116 0.000 0.927 102 K CB -0.206 32.253 32.500 -0.070 0.000 0.713 102 K HN 0.471 nan 8.250 nan 0.000 0.443 103 K N 0.413 120.693 120.400 -0.199 0.000 2.057 103 K HA -0.077 4.243 4.320 0.001 0.000 0.206 103 K C 2.309 178.685 176.600 -0.372 0.000 1.050 103 K CA 1.152 57.336 56.287 -0.171 0.000 0.935 103 K CB -0.171 32.351 32.500 0.038 0.000 0.715 103 K HN 0.109 nan 8.250 nan 0.000 0.439 104 A N 1.774 124.137 122.820 -0.761 0.000 1.902 104 A HA -0.140 4.180 4.320 0.001 0.000 0.217 104 A C 2.162 179.405 177.584 -0.568 0.000 1.181 104 A CA 1.224 52.753 52.037 -0.848 0.000 0.623 104 A CB -0.623 17.799 19.000 -0.963 0.000 0.818 104 A HN 0.166 nan 8.150 nan 0.000 0.443 105 I N -0.490 119.714 120.570 -0.611 0.000 2.208 105 I HA -0.302 3.868 4.170 0.001 0.000 0.245 105 I C 2.601 178.490 176.117 -0.380 0.000 1.097 105 I CA 1.940 62.837 61.300 -0.672 0.000 1.363 105 I CB -0.252 37.471 38.000 -0.462 0.000 1.051 105 I HN 0.387 nan 8.210 nan 0.000 0.413 106 K N 0.714 120.970 120.400 -0.241 0.000 2.026 106 K HA -0.212 4.109 4.320 0.001 0.000 0.208 106 K C 2.048 178.591 176.600 -0.095 0.000 1.048 106 K CA 1.428 57.636 56.287 -0.132 0.000 0.929 106 K CB 0.050 32.504 32.500 -0.076 0.000 0.713 106 K HN 0.205 nan 8.250 nan 0.000 0.439 107 E N 0.416 120.571 120.200 -0.073 0.000 2.077 107 E HA -0.184 4.167 4.350 0.001 0.000 0.193 107 E C 1.970 178.558 176.600 -0.021 0.000 0.989 107 E CA 1.264 57.663 56.400 -0.002 0.000 0.800 107 E CB -0.376 29.383 29.700 0.099 0.000 0.746 107 E HN 0.420 nan 8.360 nan 0.000 0.452 108 A N 1.450 124.225 122.820 -0.074 0.000 1.902 108 A HA -0.250 4.070 4.320 0.001 0.000 0.217 108 A C 2.180 179.735 177.584 -0.047 0.000 1.181 108 A CA 1.708 53.724 52.037 -0.034 0.000 0.623 108 A CB -0.581 18.378 19.000 -0.068 0.000 0.818 108 A HN 0.242 nan 8.150 nan 0.000 0.443 109 Q N -0.641 119.101 119.800 -0.097 0.000 2.084 109 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 109 Q C 2.036 178.014 176.000 -0.036 0.000 0.978 109 Q CA 1.535 57.296 55.803 -0.069 0.000 0.844 109 Q CB -0.352 28.333 28.738 -0.088 0.000 0.898 109 Q HN 0.741 nan 8.270 nan 0.000 0.426 110 I N 0.644 121.196 120.570 -0.030 0.000 2.208 110 I HA -0.299 3.871 4.170 0.001 0.000 0.245 110 I C 1.874 177.990 176.117 -0.002 0.000 1.097 110 I CA 1.158 62.451 61.300 -0.011 0.000 1.363 110 I CB -0.137 37.862 38.000 -0.002 0.000 1.051 110 I HN 0.209 nan 8.210 nan 0.000 0.413 111 L N 0.472 121.697 121.223 0.004 0.000 2.622 111 L HA 0.031 4.372 4.340 0.001 0.000 0.233 111 L C 1.518 178.395 176.870 0.011 0.000 1.156 111 L CA 0.627 55.474 54.840 0.013 0.000 0.866 111 L CB -0.673 41.403 42.059 0.028 0.000 0.980 111 L HN 0.541 nan 8.230 nan 0.000 0.448 112 G N -0.034 108.768 108.800 0.002 0.000 2.147 112 G HA2 -0.253 3.707 3.960 0.001 0.000 0.244 112 G HA3 -0.253 3.707 3.960 0.001 0.000 0.244 112 G C 0.266 175.169 174.900 0.005 0.000 1.005 112 G CA 0.114 45.214 45.100 0.000 0.000 0.713 112 G HN 0.118 nan 8.290 nan 0.000 0.515 113 V N 0.745 120.665 119.914 0.010 0.000 2.740 113 V HA 0.204 4.324 4.120 0.001 0.000 0.303 113 V C 1.108 177.199 176.094 -0.004 0.000 1.054 113 V CA -0.095 62.215 62.300 0.017 0.000 1.106 113 V CB 1.410 33.262 31.823 0.049 0.000 0.957 113 V HN 0.477 nan 8.190 nan 0.000 0.486 114 N N 4.535 123.231 118.700 -0.006 0.000 2.406 114 N HA 0.077 4.818 4.740 0.001 0.000 0.269 114 N C -0.750 174.752 175.510 -0.013 0.000 1.210 114 N CA 0.137 53.180 53.050 -0.011 0.000 0.966 114 N CB 0.312 38.793 38.487 -0.009 0.000 1.293 114 N HN 0.383 nan 8.380 nan 0.000 0.491 115 V N 3.959 123.863 119.914 -0.017 0.000 2.439 115 V HA 0.299 4.419 4.120 0.001 0.000 0.282 115 V C 0.451 176.556 176.094 0.018 0.000 1.039 115 V CA -0.726 61.571 62.300 -0.005 0.000 0.913 115 V CB 1.247 33.010 31.823 -0.100 0.000 0.983 115 V HN 0.480 nan 8.190 nan 0.000 0.460 116 K N 2.756 123.200 120.400 0.075 0.000 2.358 116 K HA 0.432 4.753 4.320 0.001 0.000 0.260 116 K C -0.507 176.178 176.600 0.142 0.000 0.956 116 K CA -0.410 55.925 56.287 0.081 0.000 0.834 116 K CB 1.353 33.898 32.500 0.075 0.000 1.102 116 K HN 0.702 nan 8.250 nan 0.000 0.431 117 T N 4.067 118.680 114.554 0.099 0.000 2.863 117 T HA 0.047 4.398 4.350 0.001 0.000 0.299 117 T C 1.405 176.160 174.700 0.092 0.000 0.973 117 T CA -0.450 61.723 62.100 0.122 0.000 0.994 117 T CB 0.336 69.246 68.868 0.069 0.000 0.961 117 T HN 0.530 nan 8.240 nan 0.000 0.552 118 V N 0.539 120.518 119.914 0.108 0.000 3.141 118 V HA 0.521 4.642 4.120 0.001 0.000 0.265 118 V C 0.766 176.844 176.094 -0.026 0.000 1.126 118 V CA 0.689 63.006 62.300 0.028 0.000 1.141 118 V CB -1.123 30.697 31.823 -0.005 0.000 0.743 118 V HN 0.871 nan 8.190 nan 0.000 0.492 119 A N -1.071 121.747 122.820 -0.003 0.000 2.586 119 A HA 0.785 5.105 4.320 0.001 0.000 0.291 119 A C -0.596 177.002 177.584 0.024 0.000 1.062 119 A CA 0.206 52.234 52.037 -0.015 0.000 0.666 119 A CB 1.382 20.345 19.000 -0.063 0.000 1.281 119 A HN 0.927 nan 8.150 nan 0.000 0.421 120 S N -0.572 115.129 115.700 0.001 0.000 2.560 120 S HA 0.535 5.006 4.470 0.001 0.000 0.283 120 S C -0.066 174.483 174.600 -0.084 0.000 1.141 120 S CA 0.385 58.589 58.200 0.007 0.000 0.902 120 S CB 1.082 64.287 63.200 0.009 0.000 1.104 120 S HN 2.026 nan 8.310 nan 0.000 0.454 121 S N 2.617 118.234 115.700 -0.138 0.000 2.574 121 S HA 0.241 4.711 4.470 0.001 0.000 0.242 121 S C 1.025 175.266 174.600 -0.599 0.000 0.982 121 S CA 0.063 58.064 58.200 -0.332 0.000 0.977 121 S CB 0.258 63.098 63.200 -0.601 0.000 0.814 121 S HN 0.785 nan 8.310 nan 0.000 0.464 122 E N 1.919 121.630 120.200 -0.815 0.000 2.118 122 E HA -0.205 4.145 4.350 0.001 0.000 0.195 122 E C 1.465 177.642 176.600 -0.706 0.000 0.992 122 E CA 1.368 56.947 56.400 -1.369 0.000 0.804 122 E CB 0.003 29.238 29.700 -0.776 0.000 0.741 122 E HN 0.421 nan 8.360 nan 0.000 0.458 123 E N 0.257 120.232 120.200 -0.375 0.000 2.085 123 E HA -0.170 4.180 4.350 0.001 0.000 0.194 123 E C 1.996 178.484 176.600 -0.186 0.000 0.994 123 E CA 1.269 57.539 56.400 -0.216 0.000 0.801 123 E CB -0.560 29.064 29.700 -0.126 0.000 0.743 123 E HN 0.162 nan 8.360 nan 0.000 0.453 124 S N 0.676 116.272 115.700 -0.174 0.000 2.660 124 S HA -0.093 4.377 4.470 0.001 0.000 0.223 124 S C 0.538 175.068 174.600 -0.117 0.000 0.963 124 S CA 0.572 58.717 58.200 -0.092 0.000 0.932 124 S CB -0.405 62.818 63.200 0.037 0.000 0.775 124 S HN 0.217 nan 8.310 nan 0.000 0.531 125 N N 0.163 118.713 118.700 -0.249 0.000 2.747 125 N HA -0.227 4.514 4.740 0.001 0.000 0.249 125 N C -0.520 174.861 175.510 -0.214 0.000 1.107 125 N CA 0.924 53.855 53.050 -0.199 0.000 0.707 125 N CB -2.465 36.077 38.487 0.091 0.000 1.054 125 N HN 0.464 nan 8.380 nan 0.000 0.555 126 F N -2.111 117.656 119.950 -0.305 0.000 3.071 126 F HA -0.249 4.278 4.527 0.001 0.000 0.295 126 F C 0.998 176.659 175.800 -0.232 0.000 0.919 126 F CA 1.007 58.717 58.000 -0.484 0.000 1.050 126 F CB -1.912 36.357 39.000 -1.219 0.000 1.040 126 F HN 0.422 nan 8.300 nan 0.000 0.692 127 D N -0.201 120.200 120.400 0.002 0.000 2.342 127 D HA 0.090 4.730 4.640 0.001 0.000 0.221 127 D C 0.566 176.899 176.300 0.056 0.000 1.101 127 D CA 0.826 54.776 54.000 -0.084 0.000 0.837 127 D CB -0.090 40.480 40.800 -0.383 0.000 0.938 127 D HN 0.612 nan 8.370 nan 0.000 0.508 128 H N -1.888 117.152 119.070 -0.051 0.000 2.987 128 H HA 0.264 4.820 4.556 0.001 0.000 0.316 128 H C -1.446 173.844 175.328 -0.063 0.000 1.380 128 H CA -1.052 54.961 56.048 -0.059 0.000 1.160 128 H CB 0.085 29.799 29.762 -0.080 0.000 1.865 128 H HN -0.228 nan 8.280 nan 0.000 0.521 129 I N 3.456 123.917 120.570 -0.182 0.000 2.312 129 I HA 0.198 4.369 4.170 0.001 0.000 0.291 129 I C -2.015 173.999 176.117 -0.171 0.000 1.031 129 I CA -1.837 59.273 61.300 -0.318 0.000 1.293 129 I CB 0.615 38.347 38.000 -0.447 0.000 1.403 129 I HN 0.380 nan 8.210 nan 0.000 0.484 130 P HA 0.161 nan 4.420 nan 0.000 0.277 130 P C -0.256 177.047 177.300 0.005 0.000 1.271 130 P CA -0.796 62.303 63.100 -0.001 0.000 0.795 130 P CB 0.845 32.523 31.700 -0.036 0.000 1.101 131 R N 0.478 120.996 120.500 0.030 0.000 2.458 131 R HA 0.233 4.573 4.340 0.001 0.000 0.303 131 R C -1.019 175.264 176.300 -0.029 0.000 1.013 131 R CA -0.056 56.049 56.100 0.008 0.000 1.026 131 R CB -0.313 29.991 30.300 0.007 0.000 0.948 131 R HN 0.208 nan 8.270 nan 0.000 0.417 132 V N 5.615 125.506 119.914 -0.038 0.000 2.357 132 V HA 0.235 4.355 4.120 0.001 0.000 0.284 132 V C -0.341 175.627 176.094 -0.209 0.000 1.018 132 V CA -0.502 61.699 62.300 -0.166 0.000 0.841 132 V CB 1.445 33.170 31.823 -0.163 0.000 0.991 132 V HN 0.826 nan 8.190 nan 0.000 0.437 133 E N 4.646 124.698 120.200 -0.246 0.000 2.145 133 E HA 0.461 4.811 4.350 0.001 0.000 0.262 133 E C -1.295 175.195 176.600 -0.183 0.000 0.883 133 E CA -0.462 55.848 56.400 -0.150 0.000 0.748 133 E CB 1.810 31.479 29.700 -0.051 0.000 1.140 133 E HN 0.465 nan 8.360 nan 0.000 0.417 134 F N 1.345 121.322 119.950 0.046 0.000 2.370 134 F HA 0.143 4.670 4.527 0.001 0.000 0.324 134 F C 1.396 177.211 175.800 0.026 0.000 1.116 134 F CA -0.545 57.476 58.000 0.035 0.000 1.123 134 F CB 1.122 40.139 39.000 0.027 0.000 1.238 134 F HN 0.267 nan 8.300 nan 0.000 0.536 135 S N 0.202 116.045 115.700 0.237 0.000 2.614 135 S HA 0.154 4.625 4.470 0.001 0.000 0.265 135 S C 0.390 175.056 174.600 0.111 0.000 1.303 135 S CA -0.675 57.603 58.200 0.131 0.000 1.000 135 S CB 0.909 64.164 63.200 0.091 0.000 0.935 135 S HN 0.578 nan 8.310 nan 0.000 0.551 136 D N 0.785 121.229 120.400 0.074 0.000 2.349 136 D HA 0.105 4.745 4.640 0.001 0.000 0.215 136 D C 0.360 176.682 176.300 0.036 0.000 1.016 136 D CA 0.696 54.729 54.000 0.055 0.000 0.870 136 D CB -0.329 40.499 40.800 0.046 0.000 0.917 136 D HN 0.753 nan 8.370 nan 0.000 0.524 137 N N -0.261 118.458 118.700 0.033 0.000 2.282 137 N HA 0.278 5.019 4.740 0.001 0.000 0.240 137 N C -0.046 175.469 175.510 0.009 0.000 1.182 137 N CA -0.279 52.782 53.050 0.020 0.000 0.874 137 N CB 1.332 39.830 38.487 0.019 0.000 1.126 137 N HN -0.067 nan 8.380 nan 0.000 0.516 138 A N 0.311 123.133 122.820 0.003 0.000 2.313 138 A HA 0.184 4.505 4.320 0.001 0.000 0.261 138 A C 0.616 178.177 177.584 -0.038 0.000 1.090 138 A CA -0.285 51.735 52.037 -0.028 0.000 0.807 138 A CB 0.471 19.443 19.000 -0.048 0.000 1.055 138 A HN 0.037 nan 8.150 nan 0.000 0.492 139 D N -1.168 119.191 120.400 -0.068 0.000 2.117 139 D HA 0.055 4.695 4.640 0.001 0.000 0.197 139 D C 0.131 176.464 176.300 0.056 0.000 0.987 139 D CA 2.683 56.670 54.000 -0.021 0.000 0.829 139 D CB -0.163 40.609 40.800 -0.046 0.000 0.961 139 D HN 0.621 nan 8.370 nan 0.000 0.460 140 Y N -2.715 117.545 120.300 -0.067 0.000 2.713 140 Y HA 0.645 5.195 4.550 0.000 0.000 0.335 140 Y C -1.810 173.931 175.900 -0.264 0.000 1.222 140 Y CA -2.010 56.005 58.100 -0.143 0.000 1.061 140 Y CB 0.890 39.286 38.460 -0.106 0.000 1.314 140 Y HN -0.151 nan 8.280 nan 0.000 0.453 141 A N 1.629 124.340 122.820 -0.181 0.000 2.356 141 A HA 0.690 5.010 4.320 0.001 0.000 0.310 141 A C -2.387 174.892 177.584 -0.508 0.000 1.075 141 A CA -0.740 50.845 52.037 -0.752 0.000 0.746 141 A CB 0.834 18.910 19.000 -1.540 0.000 1.221 141 A HN 0.934 nan 8.150 nan 0.000 0.443 142 Y N 3.261 123.244 120.300 -0.528 0.000 2.376 142 Y HA 0.701 5.251 4.550 0.001 0.000 0.340 142 Y C -0.495 175.357 175.900 -0.080 0.000 0.965 142 Y CA -0.867 57.028 58.100 -0.342 0.000 1.078 142 Y CB 1.359 39.394 38.460 -0.709 0.000 1.193 142 Y HN 0.804 nan 8.280 nan 0.000 0.452 143 I N 3.186 123.515 120.570 -0.401 0.000 2.969 143 I HA 0.635 4.806 4.170 0.001 0.000 0.307 143 I C -1.598 174.278 176.117 -0.402 0.000 1.149 143 I CA -1.005 60.179 61.300 -0.192 0.000 1.008 143 I CB 2.073 39.828 38.000 -0.408 0.000 1.232 143 I HN 0.685 nan 8.210 nan 0.000 0.435 144 C N 3.100 122.384 119.300 -0.028 0.000 2.264 144 C HA 0.459 4.920 4.460 0.001 0.000 0.324 144 C C 1.817 176.848 174.990 0.068 0.000 1.267 144 C CA 0.179 59.185 59.018 -0.020 0.000 1.618 144 C CB 0.659 28.514 27.740 0.192 0.000 2.278 144 C HN 0.970 nan 8.230 nan 0.000 0.499 145 S N 3.648 119.290 115.700 -0.097 0.000 2.382 145 S HA -0.068 4.402 4.470 0.001 0.000 0.228 145 S C 0.738 175.530 174.600 0.320 0.000 1.027 145 S CA 1.318 59.568 58.200 0.084 0.000 0.991 145 S CB -0.309 62.889 63.200 -0.003 0.000 0.823 145 S HN 0.901 nan 8.310 nan 0.000 0.469 146 N N 1.016 119.839 118.700 0.204 0.000 2.500 146 N HA 0.145 4.885 4.740 0.001 0.000 0.291 146 N C -2.150 173.496 175.510 0.226 0.000 1.092 146 N CA -0.376 52.810 53.050 0.227 0.000 0.890 146 N CB 0.898 39.513 38.487 0.214 0.000 1.466 146 N HN 0.221 nan 8.380 nan 0.000 0.507 147 N N 2.777 121.630 118.700 0.255 0.000 2.469 147 N HA 0.090 4.831 4.740 0.001 0.000 0.239 147 N C 0.812 176.496 175.510 0.289 0.000 1.053 147 N CA -0.092 53.137 53.050 0.298 0.000 0.937 147 N CB 1.246 39.892 38.487 0.265 0.000 1.163 147 N HN 0.518 nan 8.380 nan 0.000 0.509 148 T N 1.126 115.889 114.554 0.348 0.000 2.881 148 T HA -0.040 4.310 4.350 0.001 0.000 0.270 148 T C 1.931 176.723 174.700 0.153 0.000 1.068 148 T CA 0.905 63.180 62.100 0.292 0.000 1.131 148 T CB 0.260 69.356 68.868 0.380 0.000 0.871 148 T HN 0.431 nan 8.240 nan 0.000 0.479 149 I N -0.763 119.804 120.570 -0.005 0.000 2.429 149 I HA 0.003 4.173 4.170 0.001 0.000 0.247 149 I C 1.776 177.683 176.117 -0.351 0.000 1.099 149 I CA 0.923 62.023 61.300 -0.333 0.000 1.422 149 I CB -0.064 37.447 38.000 -0.815 0.000 1.112 149 I HN 0.156 nan 8.210 nan 0.000 0.430 150 Y N 0.889 121.194 120.300 0.008 0.000 2.516 150 Y HA 0.171 4.721 4.550 0.001 0.000 0.291 150 Y C 1.869 177.900 175.900 0.218 0.000 1.131 150 Y CA 0.525 58.683 58.100 0.097 0.000 1.281 150 Y CB -0.577 37.988 38.460 0.176 0.000 1.013 150 Y HN 0.273 nan 8.280 nan 0.000 0.554 151 G N 1.064 110.037 108.800 0.289 0.000 2.182 151 G HA2 -0.263 3.697 3.960 0.001 0.000 0.248 151 G HA3 -0.263 3.697 3.960 0.001 0.000 0.248 151 G C 0.152 175.219 174.900 0.279 0.000 1.042 151 G CA 0.407 45.672 45.100 0.276 0.000 0.775 151 G HN 0.505 nan 8.290 nan 0.000 0.501 152 T N -3.134 111.575 114.554 0.258 0.000 2.918 152 T HA 0.771 5.122 4.350 0.001 0.000 0.286 152 T C -0.567 174.235 174.700 0.169 0.000 1.026 152 T CA -0.204 62.005 62.100 0.180 0.000 1.031 152 T CB 2.777 71.726 68.868 0.134 0.000 1.046 152 T HN 0.747 nan 8.240 nan 0.000 0.479 153 Q N 1.036 120.914 119.800 0.130 0.000 2.327 153 Q HA 0.300 4.640 4.340 0.001 0.000 0.265 153 Q C -1.725 174.372 176.000 0.161 0.000 0.993 153 Q CA -0.765 55.152 55.803 0.190 0.000 0.885 153 Q CB 1.762 30.630 28.738 0.216 0.000 1.379 153 Q HN 0.808 nan 8.270 nan 0.000 0.408 154 Y N 2.612 123.013 120.300 0.169 0.000 2.717 154 Y HA -0.124 4.427 4.550 0.001 0.000 0.330 154 Y C 1.480 177.449 175.900 0.116 0.000 1.217 154 Y CA 0.492 58.697 58.100 0.175 0.000 1.506 154 Y CB 0.708 39.355 38.460 0.311 0.000 1.268 154 Y HN 0.620 nan 8.280 nan 0.000 0.561 155 Q N 2.161 122.078 119.800 0.194 0.000 2.123 155 Q HA 0.037 4.377 4.340 0.001 0.000 0.196 155 Q C -0.358 175.657 176.000 0.026 0.000 0.958 155 Q CA 0.959 56.817 55.803 0.092 0.000 0.841 155 Q CB -0.063 28.715 28.738 0.065 0.000 0.915 155 Q HN 0.727 nan 8.270 nan 0.000 0.455 156 N N -0.514 118.240 118.700 0.090 0.000 2.225 156 N HA 0.302 5.042 4.740 0.001 0.000 0.298 156 N C -1.463 174.149 175.510 0.170 0.000 1.076 156 N CA -0.576 52.477 53.050 0.005 0.000 0.792 156 N CB 1.247 39.755 38.487 0.034 0.000 1.498 156 N HN -0.145 nan 8.380 nan 0.000 0.474 157 Y N 0.531 120.851 120.300 0.033 0.000 2.304 157 Y HA 0.359 4.910 4.550 0.001 0.000 0.327 157 Y C -1.779 174.144 175.900 0.039 0.000 1.209 157 Y CA -2.481 55.600 58.100 -0.032 0.000 1.299 157 Y CB -0.312 38.066 38.460 -0.137 0.000 1.249 157 Y HN 0.389 nan 8.280 nan 0.000 0.519 158 P HA 0.137 nan 4.420 nan 0.000 0.269 158 P C -0.943 176.472 177.300 0.191 0.000 1.209 158 P CA -0.286 62.950 63.100 0.227 0.000 0.776 158 P CB 0.569 32.458 31.700 0.314 0.000 0.876 159 K N 1.207 121.697 120.400 0.150 0.000 2.183 159 K HA 0.633 4.953 4.320 0.001 0.000 0.274 159 K C -0.106 176.570 176.600 0.126 0.000 1.009 159 K CA -0.350 56.006 56.287 0.114 0.000 0.888 159 K CB 1.304 33.852 32.500 0.081 0.000 1.078 159 K HN 0.406 nan 8.250 nan 0.000 0.459 160 T N 0.634 115.249 114.554 0.101 0.000 2.886 160 T HA 0.173 4.524 4.350 0.001 0.000 0.330 160 T C 0.009 174.741 174.700 0.054 0.000 1.488 160 T CA -0.757 61.402 62.100 0.098 0.000 1.054 160 T CB 1.089 70.045 68.868 0.146 0.000 1.348 160 T HN 0.580 nan 8.240 nan 0.000 0.489 161 K N 1.008 121.436 120.400 0.047 0.000 2.288 161 K HA 0.056 4.376 4.320 0.001 0.000 0.201 161 K C 0.594 177.202 176.600 0.014 0.000 1.048 161 K CA 0.677 56.981 56.287 0.029 0.000 0.956 161 K CB -0.097 32.420 32.500 0.029 0.000 0.746 161 K HN 0.526 nan 8.250 nan 0.000 0.461 162 T N 3.632 118.190 114.554 0.007 0.000 2.870 162 T HA 0.102 4.453 4.350 0.001 0.000 0.300 162 T C -2.545 172.124 174.700 -0.052 0.000 0.989 162 T CA -1.259 60.826 62.100 -0.025 0.000 1.139 162 T CB 0.909 69.745 68.868 -0.054 0.000 0.920 162 T HN -0.076 nan 8.240 nan 0.000 0.537 163 P HA 0.013 nan 4.420 nan 0.000 0.255 163 P C -0.582 176.667 177.300 -0.084 0.000 1.161 163 P CA -0.224 62.861 63.100 -0.026 0.000 0.768 163 P CB 0.164 31.873 31.700 0.015 0.000 0.746 164 L N 6.206 127.364 121.223 -0.109 0.000 2.292 164 L HA 0.349 4.690 4.340 0.001 0.000 0.284 164 L C -0.478 176.275 176.870 -0.194 0.000 1.065 164 L CA 0.016 54.735 54.840 -0.201 0.000 0.806 164 L CB 0.257 42.210 42.059 -0.177 0.000 1.175 164 L HN 0.210 nan 8.230 nan 0.000 0.431 165 I N 6.393 126.795 120.570 -0.281 0.000 2.378 165 I HA 0.382 4.553 4.170 0.001 0.000 0.291 165 I C -0.621 175.179 176.117 -0.527 0.000 0.992 165 I CA -0.583 60.531 61.300 -0.310 0.000 1.154 165 I CB 1.630 39.455 38.000 -0.292 0.000 1.315 165 I HN 0.220 nan 8.210 nan 0.000 0.448 166 V N 4.790 124.417 119.914 -0.479 0.000 2.407 166 V HA 0.233 4.353 4.120 0.001 0.000 0.291 166 V C -0.245 175.349 176.094 -0.834 0.000 1.018 166 V CA -0.701 61.178 62.300 -0.702 0.000 0.842 166 V CB 2.107 33.525 31.823 -0.676 0.000 0.996 166 V HN 0.661 nan 8.190 nan 0.000 0.426 167 D N 4.512 124.381 120.400 -0.884 0.000 2.352 167 D HA 0.415 5.055 4.640 0.001 0.000 0.245 167 D C 0.583 176.352 176.300 -0.886 0.000 1.224 167 D CA -0.066 53.279 54.000 -1.091 0.000 0.879 167 D CB 1.616 42.138 40.800 -0.463 0.000 1.057 167 D HN 0.646 nan 8.370 nan 0.000 0.491 168 A N 3.148 125.268 122.820 -1.167 0.000 2.545 168 A HA 0.183 4.503 4.320 0.001 0.000 0.277 168 A C 1.969 179.132 177.584 -0.702 0.000 1.301 168 A CA -0.235 51.293 52.037 -0.848 0.000 0.935 168 A CB -0.050 18.258 19.000 -1.154 0.000 1.093 168 A HN 0.495 nan 8.150 nan 0.000 0.519 169 S N 1.193 116.457 115.700 -0.728 0.000 2.393 169 S HA -0.248 4.223 4.470 0.001 0.000 0.235 169 S C 2.106 176.591 174.600 -0.192 0.000 1.061 169 S CA 2.313 60.222 58.200 -0.484 0.000 1.129 169 S CB -0.382 62.558 63.200 -0.433 0.000 1.011 169 S HN 0.989 nan 8.310 nan 0.000 0.436 170 S N 1.169 116.809 115.700 -0.100 0.000 2.575 170 S HA 0.072 4.542 4.470 0.001 0.000 0.215 170 S C 0.435 175.179 174.600 0.240 0.000 0.966 170 S CA 0.453 58.708 58.200 0.092 0.000 0.911 170 S CB -0.095 63.226 63.200 0.202 0.000 0.780 170 S HN 0.654 nan 8.310 nan 0.000 0.514 171 D N -0.171 120.343 120.400 0.191 0.000 2.599 171 D HA 0.191 4.832 4.640 0.001 0.000 0.249 171 D C -0.196 176.344 176.300 0.399 0.000 1.313 171 D CA -0.918 53.262 54.000 0.299 0.000 0.815 171 D CB -1.055 39.914 40.800 0.282 0.000 1.077 171 D HN 0.431 nan 8.370 nan 0.000 0.492 172 F N 0.895 120.956 119.950 0.184 0.000 2.608 172 F HA 0.046 4.573 4.527 0.001 0.000 0.380 172 F C 0.295 176.340 175.800 0.408 0.000 1.083 172 F CA -0.354 57.804 58.000 0.265 0.000 1.266 172 F CB 0.175 39.321 39.000 0.243 0.000 1.076 172 F HN -0.138 nan 8.300 nan 0.000 0.574 173 F N 2.178 122.448 119.950 0.533 0.000 3.093 173 F HA -0.325 4.202 4.527 0.001 0.000 0.287 173 F C 1.625 177.491 175.800 0.109 0.000 0.882 173 F CA 1.025 59.082 58.000 0.094 0.000 1.063 173 F CB -1.997 36.965 39.000 -0.064 0.000 1.097 173 F HN 0.477 nan 8.300 nan 0.000 0.604 174 S N -0.578 115.315 115.700 0.322 0.000 2.511 174 S HA 0.328 4.799 4.470 0.001 0.000 0.214 174 S C 0.593 175.298 174.600 0.176 0.000 0.997 174 S CA 0.333 58.693 58.200 0.266 0.000 0.908 174 S CB 0.588 63.974 63.200 0.309 0.000 0.803 174 S HN 0.676 nan 8.310 nan 0.000 0.504 175 R N -0.355 120.201 120.500 0.092 0.000 2.753 175 R HA 0.413 4.753 4.340 0.001 0.000 0.272 175 R C -1.868 174.410 176.300 -0.035 0.000 1.034 175 R CA -1.060 55.002 56.100 -0.062 0.000 0.869 175 R CB 0.534 30.619 30.300 -0.358 0.000 1.264 175 R HN -0.088 nan 8.270 nan 0.000 0.481 176 K N 0.851 121.204 120.400 -0.079 0.000 2.319 176 K HA 0.373 4.694 4.320 0.001 0.000 0.265 176 K C -0.656 175.937 176.600 -0.011 0.000 1.000 176 K CA -0.270 56.013 56.287 -0.007 0.000 0.943 176 K CB 1.210 33.697 32.500 -0.022 0.000 0.950 176 K HN 0.286 nan 8.250 nan 0.000 0.485 177 V N 1.734 121.679 119.914 0.053 0.000 2.841 177 V HA 0.044 4.164 4.120 0.001 0.000 0.310 177 V C -1.074 174.928 176.094 -0.153 0.000 1.090 177 V CA -0.890 61.305 62.300 -0.174 0.000 0.930 177 V CB 2.107 33.670 31.823 -0.434 0.000 1.014 177 V HN 0.752 nan 8.190 nan 0.000 0.425 178 D N 2.770 123.029 120.400 -0.234 0.000 2.393 178 D HA 0.255 4.895 4.640 0.001 0.000 0.232 178 D C 0.398 176.606 176.300 -0.153 0.000 1.192 178 D CA -0.004 53.931 54.000 -0.108 0.000 0.882 178 D CB 0.456 41.206 40.800 -0.083 0.000 1.038 178 D HN 0.374 nan 8.370 nan 0.000 0.499 179 F N 1.750 121.625 119.950 -0.125 0.000 2.811 179 F HA -0.017 4.511 4.527 0.001 0.000 0.301 179 F C 2.448 178.261 175.800 0.022 0.000 1.151 179 F CA -0.176 57.763 58.000 -0.103 0.000 1.412 179 F CB 0.074 38.929 39.000 -0.242 0.000 1.113 179 F HN 0.299 nan 8.300 nan 0.000 0.579 180 S N 0.657 116.444 115.700 0.145 0.000 2.390 180 S HA -0.265 4.206 4.470 0.001 0.000 0.234 180 S C 1.604 176.264 174.600 0.100 0.000 1.063 180 S CA 1.943 60.208 58.200 0.108 0.000 1.108 180 S CB -0.258 62.980 63.200 0.062 0.000 0.975 180 S HN 0.458 nan 8.310 nan 0.000 0.442 181 N N 0.133 118.880 118.700 0.078 0.000 2.187 181 N HA 0.289 5.030 4.740 0.001 0.000 0.212 181 N C -0.346 175.197 175.510 0.055 0.000 1.152 181 N CA 0.060 53.144 53.050 0.056 0.000 0.872 181 N CB 0.350 38.859 38.487 0.036 0.000 1.025 181 N HN 0.379 nan 8.380 nan 0.000 0.514 182 I N 1.191 121.823 120.570 0.103 0.000 2.352 182 I HA 0.138 4.309 4.170 0.001 0.000 0.290 182 I C 1.129 177.391 176.117 0.241 0.000 1.036 182 I CA -0.267 61.093 61.300 0.101 0.000 1.336 182 I CB 1.415 39.401 38.000 -0.024 0.000 1.407 182 I HN 0.005 nan 8.210 nan 0.000 0.497 183 A N 7.290 130.184 122.820 0.124 0.000 2.115 183 A HA 0.363 4.684 4.320 0.001 0.000 0.211 183 A C 0.459 178.129 177.584 0.143 0.000 1.169 183 A CA 0.468 52.570 52.037 0.109 0.000 0.787 183 A CB 0.428 19.431 19.000 0.005 0.000 0.858 183 A HN 0.625 nan 8.150 nan 0.000 0.474 184 L N -1.209 120.089 121.223 0.125 0.000 2.588 184 L HA 0.588 4.928 4.340 0.001 0.000 0.263 184 L C -2.115 174.857 176.870 0.169 0.000 0.935 184 L CA -0.722 54.186 54.840 0.113 0.000 0.891 184 L CB 1.993 44.006 42.059 -0.077 0.000 1.318 184 L HN 0.203 nan 8.230 nan 0.000 0.409 185 F N 6.215 126.234 119.950 0.115 0.000 2.536 185 F HA 0.668 5.196 4.527 0.001 0.000 0.322 185 F C -1.374 174.531 175.800 0.173 0.000 1.144 185 F CA -0.379 57.659 58.000 0.063 0.000 0.924 185 F CB 1.215 40.271 39.000 0.093 0.000 1.181 185 F HN 0.429 nan 8.300 nan 0.000 0.438 186 Y N 3.229 123.164 120.300 -0.609 0.000 2.615 186 Y HA 0.949 5.500 4.550 0.001 0.000 0.341 186 Y C -1.069 174.173 175.900 -1.097 0.000 1.089 186 Y CA -1.664 56.089 58.100 -0.580 0.000 1.049 186 Y CB 1.782 40.052 38.460 -0.316 0.000 1.296 186 Y HN 0.802 nan 8.280 nan 0.000 0.470 187 G N 0.106 108.263 108.800 -1.072 0.000 2.766 187 G HA2 0.492 4.452 3.960 0.001 0.000 0.297 187 G HA3 0.492 4.452 3.960 0.001 0.000 0.297 187 G C -0.745 174.015 174.900 -0.233 0.000 1.431 187 G CA -0.440 43.996 45.100 -1.107 0.000 1.042 187 G HN 1.127 nan 8.290 nan 0.000 0.542 188 G N -0.074 108.620 108.800 -0.178 0.000 2.305 188 G HA2 0.353 4.313 3.960 0.001 0.000 0.243 188 G HA3 0.353 4.313 3.960 0.001 0.000 0.243 188 G C 1.012 175.955 174.900 0.072 0.000 1.288 188 G CA -0.039 45.027 45.100 -0.057 0.000 0.901 188 G HN 0.793 nan 8.290 nan 0.000 0.516 189 V N 2.414 122.416 119.914 0.146 0.000 2.871 189 V HA -0.097 4.024 4.120 0.001 0.000 0.256 189 V C 2.691 178.864 176.094 0.133 0.000 1.082 189 V CA 1.912 64.370 62.300 0.264 0.000 1.105 189 V CB -0.050 31.904 31.823 0.218 0.000 0.713 189 V HN 0.912 nan 8.190 nan 0.000 0.473 190 Q N -0.663 119.154 119.800 0.028 0.000 2.466 190 Q HA -0.111 4.229 4.340 0.001 0.000 0.210 190 Q C 1.419 177.346 176.000 -0.121 0.000 0.961 190 Q CA 0.872 56.656 55.803 -0.031 0.000 0.953 190 Q CB 0.096 28.818 28.738 -0.026 0.000 1.011 190 Q HN 0.422 nan 8.270 nan 0.000 0.516 191 K N 0.420 120.702 120.400 -0.197 0.000 2.225 191 K HA 0.134 4.454 4.320 0.001 0.000 0.204 191 K C 0.979 177.208 176.600 -0.619 0.000 1.047 191 K CA 0.912 56.852 56.287 -0.578 0.000 0.970 191 K CB 0.514 32.649 32.500 -0.608 0.000 0.939 191 K HN 0.056 nan 8.250 nan 0.000 0.472 192 N N -1.500 117.077 118.700 -0.206 0.000 2.167 192 N HA 0.288 5.028 4.740 0.001 0.000 0.234 192 N C -1.211 174.356 175.510 0.097 0.000 1.312 192 N CA 0.170 53.204 53.050 -0.027 0.000 0.861 192 N CB 1.868 40.434 38.487 0.131 0.000 1.217 192 N HN 0.087 nan 8.380 nan 0.000 0.504 193 A N -0.885 121.987 122.820 0.088 0.000 2.579 193 A HA 0.708 5.029 4.320 0.001 0.000 0.254 193 A C 0.787 178.405 177.584 0.057 0.000 0.873 193 A CA 0.209 52.279 52.037 0.056 0.000 1.106 193 A CB -0.217 18.959 19.000 0.293 0.000 1.222 193 A HN 0.284 nan 8.150 nan 0.000 0.470 194 G N 0.125 108.909 108.800 -0.028 0.000 2.254 194 G HA2 0.185 4.146 3.960 0.001 0.000 0.193 194 G HA3 0.185 4.146 3.960 0.001 0.000 0.193 194 G C -0.360 174.521 174.900 -0.030 0.000 1.233 194 G CA 0.019 45.093 45.100 -0.044 0.000 1.290 194 G HN 1.582 nan 8.290 nan 0.000 0.517 195 I N -0.770 119.797 120.570 -0.006 0.000 3.002 195 I HA 0.826 4.996 4.170 0.001 0.000 0.310 195 I C 0.455 176.581 176.117 0.015 0.000 1.087 195 I CA -0.338 60.964 61.300 0.004 0.000 1.017 195 I CB 2.252 40.266 38.000 0.023 0.000 1.226 195 I HN 0.960 nan 8.210 nan 0.000 0.443 196 S N 1.679 117.390 115.700 0.018 0.000 2.593 196 S HA 0.618 5.089 4.470 0.001 0.000 0.269 196 S C 0.930 175.537 174.600 0.011 0.000 1.334 196 S CA 0.147 58.352 58.200 0.008 0.000 1.015 196 S CB 0.904 64.107 63.200 0.005 0.000 0.912 196 S HN 1.969 nan 8.310 nan 0.000 0.541 197 G N -0.732 108.066 108.800 -0.004 0.000 2.195 197 G HA2 -0.168 3.793 3.960 0.001 0.000 0.224 197 G HA3 -0.168 3.793 3.960 0.001 0.000 0.224 197 G C -0.490 174.400 174.900 -0.016 0.000 0.990 197 G CA 0.112 45.208 45.100 -0.006 0.000 0.639 197 G HN 1.052 nan 8.290 nan 0.000 0.514 198 L N 2.064 123.275 121.223 -0.020 0.000 2.385 198 L HA 0.860 5.201 4.340 0.001 0.000 0.273 198 L C 0.125 176.986 176.870 -0.014 0.000 0.990 198 L CA -0.294 54.523 54.840 -0.040 0.000 0.821 198 L CB 2.167 44.169 42.059 -0.095 0.000 1.279 198 L HN 0.702 nan 8.230 nan 0.000 0.412 199 S N 3.541 119.239 115.700 -0.003 0.000 2.532 199 S HA 0.665 5.135 4.470 0.001 0.000 0.301 199 S C -0.692 173.962 174.600 0.089 0.000 1.083 199 S CA -0.747 57.481 58.200 0.047 0.000 1.025 199 S CB 1.420 64.626 63.200 0.010 0.000 1.056 199 S HN 0.893 nan 8.310 nan 0.000 0.494 200 C N 3.927 123.352 119.300 0.208 0.000 2.298 200 C HA 0.787 5.247 4.460 0.001 0.000 0.323 200 C C -1.100 173.940 174.990 0.083 0.000 1.284 200 C CA -0.652 58.469 59.018 0.173 0.000 1.577 200 C CB -1.271 26.642 27.740 0.289 0.000 2.249 200 C HN 0.819 nan 8.230 nan 0.000 0.497 201 I N 6.836 127.328 120.570 -0.130 0.000 2.382 201 I HA 0.420 4.591 4.170 0.001 0.000 0.286 201 I C -0.493 175.476 176.117 -0.246 0.000 1.002 201 I CA -0.192 61.030 61.300 -0.130 0.000 1.135 201 I CB 0.894 38.807 38.000 -0.145 0.000 1.288 201 I HN 0.466 nan 8.210 nan 0.000 0.448 202 F N 7.181 127.233 119.950 0.171 0.000 2.404 202 F HA 0.504 5.031 4.527 0.001 0.000 0.358 202 F C 0.297 176.184 175.800 0.144 0.000 1.120 202 F CA -0.436 57.638 58.000 0.124 0.000 1.144 202 F CB 0.668 39.705 39.000 0.062 0.000 1.133 202 F HN 0.277 nan 8.300 nan 0.000 0.495 203 I N 4.064 124.790 120.570 0.261 0.000 2.465 203 I HA 0.452 4.622 4.170 0.001 0.000 0.291 203 I C -0.393 175.809 176.117 0.141 0.000 1.014 203 I CA -0.880 60.490 61.300 0.116 0.000 1.093 203 I CB 1.289 39.184 38.000 -0.175 0.000 1.267 203 I HN 0.559 nan 8.210 nan 0.000 0.431 204 R N 5.211 125.723 120.500 0.019 0.000 2.531 204 R HA 0.270 4.610 4.340 0.001 0.000 0.273 204 R C 0.739 176.929 176.300 -0.183 0.000 1.070 204 R CA -0.242 55.673 56.100 -0.309 0.000 1.112 204 R CB 1.113 31.181 30.300 -0.388 0.000 1.049 204 R HN 0.650 nan 8.270 nan 0.000 0.508 205 K N 0.985 121.262 120.400 -0.205 0.000 2.147 205 K HA -0.124 4.197 4.320 0.001 0.000 0.205 205 K C 0.435 176.991 176.600 -0.075 0.000 1.049 205 K CA 1.308 57.531 56.287 -0.108 0.000 0.936 205 K CB -0.133 32.309 32.500 -0.097 0.000 0.722 205 K HN 0.664 nan 8.250 nan 0.000 0.446 209 E N 1.607 121.814 120.200 0.011 0.000 2.130 209 E HA -0.183 4.168 4.350 0.001 0.000 0.196 209 E C 1.910 178.523 176.600 0.022 0.000 0.998 209 E CA 1.402 57.809 56.400 0.012 0.000 0.806 209 E CB -0.020 29.681 29.700 0.002 0.000 0.738 209 E HN 0.385 nan 8.360 nan 0.000 0.459 210 R N -0.064 120.455 120.500 0.031 0.000 2.115 210 R HA 0.006 4.347 4.340 0.001 0.000 0.226 210 R C 2.496 178.826 176.300 0.049 0.000 1.100 210 R CA 0.988 57.114 56.100 0.043 0.000 0.980 210 R CB -0.065 30.269 30.300 0.056 0.000 0.875 210 R HN 0.006 nan 8.270 nan 0.000 0.445 211 S N 0.929 116.666 115.700 0.062 0.000 2.368 211 S HA -0.097 4.374 4.470 0.001 0.000 0.224 211 S C 1.742 176.357 174.600 0.026 0.000 1.029 211 S CA 0.807 59.042 58.200 0.059 0.000 0.988 211 S CB -0.053 63.208 63.200 0.100 0.000 0.838 211 S HN 0.255 nan 8.310 nan 0.000 0.462 212 K N 1.523 121.937 120.400 0.024 0.000 2.113 212 K HA -0.115 4.206 4.320 0.001 0.000 0.208 212 K C 0.793 177.398 176.600 0.007 0.000 1.047 212 K CA 1.221 57.514 56.287 0.011 0.000 0.928 212 K CB -0.215 32.292 32.500 0.012 0.000 0.716 212 K HN 0.290 nan 8.250 nan 0.000 0.446 213 N N 0.967 119.675 118.700 0.012 0.000 2.336 213 N HA -0.019 4.722 4.740 0.001 0.000 0.189 213 N C -0.233 175.282 175.510 0.008 0.000 1.113 213 N CA 0.345 53.401 53.050 0.010 0.000 0.858 213 N CB 0.478 38.974 38.487 0.014 0.000 0.970 213 N HN -0.002 nan 8.380 nan 0.000 0.471 214 K N 0.852 121.255 120.400 0.006 0.000 2.130 214 K HA 0.189 4.509 4.320 0.001 0.000 0.268 214 K C -0.037 176.556 176.600 -0.012 0.000 0.983 214 K CA -0.277 56.011 56.287 0.001 0.000 0.893 214 K CB 1.366 33.867 32.500 0.001 0.000 1.066 214 K HN -0.085 nan 8.250 nan 0.000 0.450 215 Q N 4.831 124.623 119.800 -0.012 0.000 2.626 215 Q HA 0.310 4.650 4.340 0.001 0.000 0.239 215 Q C -0.964 175.021 176.000 -0.026 0.000 1.101 215 Q CA -0.342 55.450 55.803 -0.019 0.000 0.918 215 Q CB -0.011 28.720 28.738 -0.012 0.000 1.151 215 Q HN 0.638 nan 8.270 nan 0.000 0.531 216 I N -1.095 119.450 120.570 -0.041 0.000 3.002 216 I HA 0.715 4.885 4.170 0.001 0.000 0.310 216 I C -2.384 173.693 176.117 -0.067 0.000 1.087 216 I CA -3.171 58.098 61.300 -0.050 0.000 1.017 216 I CB 1.242 39.205 38.000 -0.062 0.000 1.226 216 I HN 0.225 nan 8.210 nan 0.000 0.443 217 P HA 0.068 nan 4.420 nan 0.000 0.263 217 P C -0.109 177.115 177.300 -0.127 0.000 1.175 217 P CA 0.322 63.382 63.100 -0.067 0.000 0.761 217 P CB 0.414 32.088 31.700 -0.044 0.000 0.794 221 N N 0.316 118.924 118.700 -0.154 0.000 2.439 221 N HA 0.163 4.903 4.740 0.001 0.000 0.249 221 N C 0.597 176.108 175.510 0.002 0.000 1.003 221 N CA -0.112 52.848 53.050 -0.151 0.000 0.942 221 N CB 0.917 39.309 38.487 -0.159 0.000 1.115 221 N HN 0.006 nan 8.380 nan 0.000 0.505 222 Y N 2.364 122.696 120.300 0.053 0.000 2.114 222 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 222 Y C 2.048 177.983 175.900 0.058 0.000 1.165 222 Y CA 1.001 59.139 58.100 0.064 0.000 1.148 222 Y CB -0.427 38.031 38.460 -0.003 0.000 0.972 222 Y HN 0.518 nan 8.280 nan 0.000 0.504 223 L N -0.350 120.971 121.223 0.164 0.000 2.042 223 L HA -0.218 4.122 4.340 0.001 0.000 0.210 223 L C 2.168 179.053 176.870 0.024 0.000 1.076 223 L CA 2.297 57.184 54.840 0.079 0.000 0.749 223 L CB -1.273 40.810 42.059 0.040 0.000 0.893 223 L HN 0.213 nan 8.230 nan 0.000 0.432 224 T N -1.129 113.384 114.554 -0.069 0.000 2.720 224 T HA -0.195 4.155 4.350 0.001 0.000 0.268 224 T C 1.743 176.320 174.700 -0.204 0.000 1.037 224 T CA 1.727 63.687 62.100 -0.233 0.000 1.144 224 T CB -0.425 68.128 68.868 -0.524 0.000 0.864 224 T HN 0.525 nan 8.240 nan 0.000 0.444 225 H N 0.591 119.643 119.070 -0.030 0.000 2.395 225 H HA 0.171 4.727 4.556 0.001 0.000 0.299 225 H C 2.643 178.028 175.328 0.095 0.000 1.070 225 H CA 1.153 57.239 56.048 0.063 0.000 1.356 225 H CB -0.405 29.402 29.762 0.075 0.000 1.401 225 H HN 0.392 nan 8.280 nan 0.000 0.524 226 A N 1.620 124.552 122.820 0.187 0.000 1.851 226 A HA -0.211 4.109 4.320 0.001 0.000 0.216 226 A C 2.247 179.906 177.584 0.125 0.000 1.195 226 A CA 1.833 53.950 52.037 0.133 0.000 0.622 226 A CB -0.553 18.504 19.000 0.096 0.000 0.831 226 A HN 0.432 nan 8.150 nan 0.000 0.444 227 E N -0.510 119.747 120.200 0.095 0.000 2.204 227 E HA -0.165 4.186 4.350 0.001 0.000 0.195 227 E C 0.875 177.548 176.600 0.122 0.000 0.990 227 E CA 1.263 57.716 56.400 0.088 0.000 0.821 227 E CB -0.206 29.529 29.700 0.057 0.000 0.750 227 E HN 0.716 nan 8.360 nan 0.000 0.477 228 N N 0.203 118.993 118.700 0.151 0.000 2.230 228 N HA 0.026 4.767 4.740 0.001 0.000 0.202 228 N C -0.837 174.826 175.510 0.255 0.000 1.119 228 N CA -0.065 53.103 53.050 0.197 0.000 0.851 228 N CB 0.642 39.268 38.487 0.232 0.000 0.990 228 N HN -0.065 nan 8.380 nan 0.000 0.497 229 Q N -0.176 119.784 119.800 0.266 0.000 2.451 229 Q HA -0.216 4.125 4.340 0.001 0.000 0.305 229 Q C -0.369 175.866 176.000 0.391 0.000 1.345 229 Q CA 0.711 56.725 55.803 0.352 0.000 0.854 229 Q CB -2.403 26.675 28.738 0.567 0.000 1.162 229 Q HN 0.223 nan 8.270 nan 0.000 0.440 230 S N -1.956 113.945 115.700 0.336 0.000 3.521 230 S HA -0.227 4.243 4.470 0.001 0.000 0.328 230 S C 0.293 175.097 174.600 0.340 0.000 1.165 230 S CA 1.264 59.696 58.200 0.386 0.000 0.941 230 S CB -0.942 62.464 63.200 0.343 0.000 0.951 230 S HN 0.557 nan 8.310 nan 0.000 0.539 231 L N -0.380 120.998 121.223 0.259 0.000 3.291 231 L HA 0.382 4.722 4.340 0.001 0.000 0.307 231 L C 1.137 178.122 176.870 0.191 0.000 1.303 231 L CA -0.254 54.690 54.840 0.172 0.000 0.949 231 L CB -0.019 42.123 42.059 0.139 0.000 1.375 231 L HN 0.357 nan 8.230 nan 0.000 0.596 232 F N 1.736 121.724 119.950 0.063 0.000 2.102 232 F HA -0.117 4.410 4.527 0.000 0.000 0.298 232 F C 1.495 177.295 175.800 -0.000 0.000 1.105 232 F CA 1.247 59.240 58.000 -0.012 0.000 1.239 232 F CB 0.362 39.264 39.000 -0.164 0.000 0.991 232 F HN 0.460 nan 8.300 nan 0.000 0.474 233 N N -0.789 117.849 118.700 -0.104 0.000 3.100 233 N HA 0.145 4.886 4.740 0.001 0.000 0.344 233 N C -1.006 174.349 175.510 -0.258 0.000 1.413 233 N CA -0.334 52.583 53.050 -0.223 0.000 0.752 233 N CB 0.061 38.453 38.487 -0.158 0.000 1.519 233 N HN -0.124 nan 8.380 nan 0.000 0.620 234 T N 2.308 116.630 114.554 -0.386 0.000 2.867 234 T HA 0.236 4.586 4.350 0.001 0.000 0.297 234 T C -2.026 172.441 174.700 -0.388 0.000 0.989 234 T CA -0.346 61.331 62.100 -0.705 0.000 1.159 234 T CB 0.409 69.003 68.868 -0.457 0.000 0.928 234 T HN 0.473 nan 8.240 nan 0.000 0.538 235 P HA 0.377 nan 4.420 nan 0.000 0.279 235 P C -2.934 174.289 177.300 -0.127 0.000 1.276 235 P CA -2.289 60.739 63.100 -0.121 0.000 0.801 235 P CB -0.036 31.688 31.700 0.039 0.000 1.127 236 P HA 0.110 nan 4.420 nan 0.000 0.256 236 P C 1.139 178.464 177.300 0.041 0.000 1.689 236 P CA -0.029 63.065 63.100 -0.011 0.000 1.124 236 P CB -0.477 31.227 31.700 0.007 0.000 1.766 237 T N -0.175 114.362 114.554 -0.029 0.000 2.665 237 T HA -0.284 4.067 4.350 0.001 0.000 0.268 237 T C 1.501 176.370 174.700 0.281 0.000 1.035 237 T CA 1.083 63.210 62.100 0.045 0.000 1.151 237 T CB -1.279 67.427 68.868 -0.271 0.000 0.862 237 T HN 0.113 nan 8.240 nan 0.000 0.438 238 F N 3.016 122.995 119.950 0.049 0.000 2.069 238 F HA 0.100 4.627 4.527 0.001 0.000 0.298 238 F C 2.780 178.679 175.800 0.165 0.000 1.113 238 F CA 0.852 58.901 58.000 0.080 0.000 1.214 238 F CB -1.149 37.855 39.000 0.007 0.000 0.978 238 F HN 0.282 nan 8.300 nan 0.000 0.474 239 A N 0.708 123.562 122.820 0.056 0.000 1.903 239 A HA -0.238 4.083 4.320 0.001 0.000 0.219 239 A C 2.370 179.885 177.584 -0.115 0.000 1.191 239 A CA 2.301 54.304 52.037 -0.057 0.000 0.638 239 A CB -1.354 17.640 19.000 -0.010 0.000 0.823 239 A HN 0.519 nan 8.150 nan 0.000 0.451 240 I N -2.047 118.478 120.570 -0.076 0.000 2.315 240 I HA -0.134 4.036 4.170 0.001 0.000 0.248 240 I C 1.716 177.781 176.117 -0.087 0.000 1.117 240 I CA 0.570 61.752 61.300 -0.196 0.000 1.404 240 I CB -0.428 37.529 38.000 -0.072 0.000 1.071 240 I HN 0.580 nan 8.210 nan 0.000 0.419 244 N N 1.411 120.010 118.700 -0.170 0.000 2.120 244 N HA -0.079 4.661 4.740 0.001 0.000 0.188 244 N C 1.717 177.058 175.510 -0.282 0.000 1.024 244 N CA 2.295 55.224 53.050 -0.202 0.000 0.852 244 N CB -0.249 38.158 38.487 -0.134 0.000 1.003 244 N HN 0.490 nan 8.380 nan 0.000 0.424 245 L N 0.102 121.103 121.223 -0.371 0.000 2.131 245 L HA -0.077 4.263 4.340 0.001 0.000 0.210 245 L C 1.331 178.059 176.870 -0.237 0.000 1.092 245 L CA 0.829 55.479 54.840 -0.317 0.000 0.759 245 L CB -0.524 41.284 42.059 -0.418 0.000 0.903 245 L HN 0.325 nan 8.230 nan 0.000 0.435 249 W N 3.051 124.230 121.300 -0.201 0.000 2.363 249 W HA 0.044 4.704 4.660 0.001 0.000 0.296 249 W C 1.810 178.234 176.519 -0.159 0.000 1.212 249 W CA 1.551 58.797 57.345 -0.166 0.000 1.260 249 W CB -0.305 29.051 29.460 -0.172 0.000 1.131 249 W HN -0.050 nan 8.180 nan 0.000 0.530 250 L N -0.072 121.048 121.223 -0.171 0.000 2.056 250 L HA -0.222 4.118 4.340 0.001 0.000 0.207 250 L C 2.543 179.230 176.870 -0.306 0.000 1.078 250 L CA 1.104 55.743 54.840 -0.335 0.000 0.749 250 L CB -1.045 40.868 42.059 -0.244 0.000 0.901 250 L HN 0.019 nan 8.230 nan 0.000 0.433 251 L N -0.089 121.001 121.223 -0.223 0.000 1.989 251 L HA -0.232 4.108 4.340 0.001 0.000 0.211 251 L C 2.124 178.880 176.870 -0.191 0.000 1.071 251 L CA 1.210 55.945 54.840 -0.175 0.000 0.749 251 L CB -0.698 41.286 42.059 -0.126 0.000 0.890 251 L HN 0.387 nan 8.230 nan 0.000 0.431 252 N N -0.234 118.340 118.700 -0.211 0.000 2.573 252 N HA -0.168 4.572 4.740 0.001 0.000 0.187 252 N C 1.597 176.957 175.510 -0.250 0.000 1.107 252 N CA 0.793 53.727 53.050 -0.193 0.000 0.918 252 N CB -0.069 38.329 38.487 -0.149 0.000 0.966 252 N HN 0.513 nan 8.380 nan 0.000 0.448 253 Q N -0.921 118.670 119.800 -0.347 0.000 2.408 253 Q HA 0.163 4.504 4.340 0.001 0.000 0.205 253 Q C 0.534 176.396 176.000 -0.231 0.000 0.919 253 Q CA 0.329 55.916 55.803 -0.359 0.000 0.932 253 Q CB 0.569 28.969 28.738 -0.562 0.000 1.058 253 Q HN 0.438 nan 8.270 nan 0.000 0.517 254 G N -0.817 107.870 108.800 -0.188 0.000 2.192 254 G HA2 -0.087 3.873 3.960 0.001 0.000 0.193 254 G HA3 -0.087 3.873 3.960 0.001 0.000 0.193 254 G C 0.387 175.216 174.900 -0.118 0.000 0.999 254 G CA -0.337 44.685 45.100 -0.130 0.000 0.659 254 G HN 0.735 nan 8.290 nan 0.000 0.503 255 G N -1.000 107.712 108.800 -0.147 0.000 2.728 255 G HA2 -0.021 3.940 3.960 0.001 0.000 0.294 255 G HA3 -0.021 3.940 3.960 0.001 0.000 0.294 255 G C 0.846 175.683 174.900 -0.104 0.000 1.342 255 G CA -0.088 44.938 45.100 -0.125 0.000 0.866 255 G HN 1.055 nan 8.290 nan 0.000 0.534 256 L N -0.274 120.893 121.223 -0.095 0.000 2.131 256 L HA -0.048 4.293 4.340 0.001 0.000 0.210 256 L C 2.525 179.399 176.870 0.006 0.000 1.092 256 L CA 1.791 56.593 54.840 -0.063 0.000 0.759 256 L CB -0.489 41.490 42.059 -0.134 0.000 0.903 256 L HN 0.575 nan 8.230 nan 0.000 0.435 257 D N 0.113 120.515 120.400 0.003 0.000 2.117 257 D HA -0.166 4.474 4.640 0.001 0.000 0.197 257 D C 2.188 178.516 176.300 0.046 0.000 0.987 257 D CA 0.985 55.017 54.000 0.053 0.000 0.829 257 D CB 0.043 40.857 40.800 0.024 0.000 0.961 257 D HN 0.007 nan 8.370 nan 0.000 0.460 258 K N 0.978 121.372 120.400 -0.009 0.000 2.057 258 K HA -0.061 4.260 4.320 0.001 0.000 0.207 258 K C 2.094 178.680 176.600 -0.022 0.000 1.049 258 K CA 0.455 56.722 56.287 -0.033 0.000 0.931 258 K CB -0.724 31.730 32.500 -0.077 0.000 0.714 258 K HN 0.019 nan 8.250 nan 0.000 0.440 259 V N 0.406 120.311 119.914 -0.016 0.000 2.343 259 V HA -0.240 3.880 4.120 0.001 0.000 0.247 259 V C 2.395 178.548 176.094 0.099 0.000 1.051 259 V CA 2.229 64.537 62.300 0.013 0.000 1.036 259 V CB -0.663 31.167 31.823 0.011 0.000 0.654 259 V HN 0.441 nan 8.190 nan 0.000 0.451 260 H N 0.528 119.611 119.070 0.021 0.000 2.387 260 H HA -0.137 4.419 4.556 0.001 0.000 0.299 260 H C 2.251 177.603 175.328 0.039 0.000 1.090 260 H CA 2.121 58.196 56.048 0.044 0.000 1.332 260 H CB -0.005 29.779 29.762 0.037 0.000 1.386 260 H HN 0.530 nan 8.280 nan 0.000 0.516 261 E N 0.064 120.211 120.200 -0.088 0.000 2.106 261 E HA -0.128 4.223 4.350 0.001 0.000 0.192 261 E C 2.090 178.639 176.600 -0.086 0.000 0.984 261 E CA 0.866 57.185 56.400 -0.136 0.000 0.806 261 E CB 0.121 29.783 29.700 -0.064 0.000 0.750 261 E HN 0.477 nan 8.360 nan 0.000 0.458 262 K N 0.527 120.907 120.400 -0.034 0.000 2.097 262 K HA -0.077 4.243 4.320 0.001 0.000 0.205 262 K C 1.843 178.453 176.600 0.017 0.000 1.050 262 K CA 0.828 57.113 56.287 -0.003 0.000 0.938 262 K CB -0.042 32.465 32.500 0.011 0.000 0.718 262 K HN 0.038 nan 8.250 nan 0.000 0.442 263 N N 0.744 119.464 118.700 0.032 0.000 2.142 263 N HA -0.084 4.656 4.740 0.001 0.000 0.186 263 N C 1.798 177.332 175.510 0.039 0.000 1.023 263 N CA 1.127 54.223 53.050 0.077 0.000 0.852 263 N CB -0.340 38.246 38.487 0.165 0.000 0.998 263 N HN 0.003 nan 8.380 nan 0.000 0.424 264 S N 1.025 116.689 115.700 -0.060 0.000 2.383 264 S HA -0.180 4.291 4.470 0.001 0.000 0.229 264 S C 1.887 176.483 174.600 -0.005 0.000 1.030 264 S CA 0.931 59.096 58.200 -0.058 0.000 1.002 264 S CB -0.223 62.862 63.200 -0.193 0.000 0.829 264 S HN 0.433 nan 8.310 nan 0.000 0.467 265 Q N 0.902 120.694 119.800 -0.014 0.000 2.084 265 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 265 Q C 1.926 177.942 176.000 0.026 0.000 0.978 265 Q CA 1.286 57.093 55.803 0.006 0.000 0.844 265 Q CB -0.011 28.727 28.738 0.001 0.000 0.898 265 Q HN 0.449 nan 8.270 nan 0.000 0.426 266 K N -0.211 120.209 120.400 0.034 0.000 2.025 266 K HA -0.096 4.225 4.320 0.001 0.000 0.207 266 K C 2.041 178.653 176.600 0.020 0.000 1.049 266 K CA 1.198 57.508 56.287 0.039 0.000 0.933 266 K CB -0.178 32.358 32.500 0.060 0.000 0.714 266 K HN 0.208 nan 8.250 nan 0.000 0.438 267 A N 1.123 123.969 122.820 0.043 0.000 1.877 267 A HA -0.082 4.238 4.320 0.001 0.000 0.216 267 A C 1.410 179.064 177.584 0.118 0.000 1.186 267 A CA 1.405 53.471 52.037 0.048 0.000 0.620 267 A CB -0.889 18.228 19.000 0.195 0.000 0.822 267 A HN 0.277 nan 8.150 nan 0.000 0.443 271 Y N 1.472 121.733 120.300 -0.066 0.000 2.224 271 Y HA -0.098 4.452 4.550 0.001 0.000 0.289 271 Y C 2.369 178.239 175.900 -0.050 0.000 1.146 271 Y CA 2.118 60.181 58.100 -0.061 0.000 1.182 271 Y CB -0.284 38.166 38.460 -0.016 0.000 0.983 271 Y HN 0.350 nan 8.280 nan 0.000 0.524 272 E N -1.411 118.853 120.200 0.106 0.000 2.110 272 E HA -0.244 4.107 4.350 0.001 0.000 0.193 272 E C 2.344 178.962 176.600 0.030 0.000 0.988 272 E CA 1.267 57.704 56.400 0.062 0.000 0.804 272 E CB -0.447 29.282 29.700 0.048 0.000 0.745 272 E HN 0.449 nan 8.360 nan 0.000 0.458 273 C N 0.532 119.820 119.300 -0.020 0.000 2.413 273 C HA -0.135 4.325 4.460 0.001 0.000 0.277 273 C C 2.498 177.472 174.990 -0.026 0.000 1.265 273 C CA 0.600 59.593 59.018 -0.041 0.000 1.752 273 C CB -0.853 26.819 27.740 -0.113 0.000 1.998 273 C HN 0.354 nan 8.230 nan 0.000 0.489 274 I N 0.724 121.245 120.570 -0.082 0.000 2.202 274 I HA -0.136 4.034 4.170 0.001 0.000 0.242 274 I C 2.107 178.287 176.117 0.105 0.000 1.091 274 I CA 1.797 63.088 61.300 -0.015 0.000 1.368 274 I CB -0.545 37.405 38.000 -0.084 0.000 1.058 274 I HN 0.271 nan 8.210 nan 0.000 0.410 275 D N 0.605 121.056 120.400 0.086 0.000 2.224 275 D HA -0.038 4.602 4.640 0.001 0.000 0.205 275 D C 1.902 178.250 176.300 0.081 0.000 0.965 275 D CA 1.109 55.159 54.000 0.083 0.000 0.852 275 D CB 0.010 40.851 40.800 0.068 0.000 0.947 275 D HN 0.316 nan 8.370 nan 0.000 0.494 276 L N 0.657 121.928 121.223 0.081 0.000 2.653 276 L HA 0.093 4.433 4.340 0.001 0.000 0.231 276 L C 1.477 178.404 176.870 0.096 0.000 1.153 276 L CA 0.041 54.925 54.840 0.073 0.000 0.933 276 L CB 0.054 42.146 42.059 0.055 0.000 1.175 276 L HN -0.065 nan 8.230 nan 0.000 0.473 277 S N -1.257 114.531 115.700 0.146 0.000 2.754 277 S HA -0.043 4.428 4.470 0.001 0.000 0.223 277 S C 1.025 175.716 174.600 0.152 0.000 0.951 277 S CA -0.000 58.319 58.200 0.199 0.000 0.954 277 S CB -0.528 62.915 63.200 0.404 0.000 0.780 277 S HN 0.571 nan 8.310 nan 0.000 0.509 278 N N 1.132 119.896 118.700 0.106 0.000 2.727 278 N HA -0.197 4.544 4.740 0.001 0.000 0.249 278 N C 0.847 176.420 175.510 0.106 0.000 1.048 278 N CA 1.246 54.346 53.050 0.083 0.000 0.714 278 N CB -1.750 36.772 38.487 0.057 0.000 0.959 278 N HN 1.210 nan 8.380 nan 0.000 0.544 279 G N -1.221 107.649 108.800 0.117 0.000 2.168 279 G HA2 -0.392 3.569 3.960 0.001 0.000 0.263 279 G HA3 -0.392 3.569 3.960 0.001 0.000 0.263 279 G C 0.651 175.618 174.900 0.112 0.000 0.977 279 G CA 0.619 45.782 45.100 0.104 0.000 0.659 279 G HN 0.640 nan 8.290 nan 0.000 0.533 280 F N 0.502 120.425 119.950 -0.045 0.000 2.163 280 F HA 0.357 4.885 4.527 0.001 0.000 0.297 280 F C 1.151 176.772 175.800 -0.299 0.000 1.094 280 F CA 0.692 58.584 58.000 -0.180 0.000 1.290 280 F CB 0.091 38.937 39.000 -0.257 0.000 1.017 280 F HN 0.179 nan 8.300 nan 0.000 0.483 281 Y N 1.162 121.580 120.300 0.197 0.000 2.361 281 Y HA 0.491 5.041 4.550 0.001 0.000 0.332 281 Y C -0.156 175.791 175.900 0.078 0.000 1.101 281 Y CA -0.981 57.174 58.100 0.092 0.000 1.137 281 Y CB 1.105 39.601 38.460 0.060 0.000 1.207 281 Y HN -0.228 nan 8.280 nan 0.000 0.463 282 K N 1.009 121.569 120.400 0.266 0.000 2.513 282 K HA 0.611 4.932 4.320 0.001 0.000 0.251 282 K C -0.418 176.336 176.600 0.257 0.000 0.939 282 K CA -0.660 55.746 56.287 0.197 0.000 0.793 282 K CB 1.507 34.078 32.500 0.118 0.000 1.241 282 K HN 0.910 nan 8.250 nan 0.000 0.431 283 G N 1.345 110.283 108.800 0.230 0.000 2.444 283 G HA2 0.039 3.999 3.960 0.001 0.000 0.268 283 G HA3 0.039 3.999 3.960 0.001 0.000 0.268 283 G C 0.330 175.375 174.900 0.242 0.000 1.203 283 G CA -0.064 45.208 45.100 0.287 0.000 0.835 283 G HN 0.899 nan 8.290 nan 0.000 0.543 284 H N 1.587 120.773 119.070 0.193 0.000 2.389 284 H HA 0.196 4.753 4.556 0.001 0.000 0.299 284 H C 1.732 177.150 175.328 0.150 0.000 1.081 284 H CA 1.358 57.503 56.048 0.163 0.000 1.345 284 H CB 0.050 29.924 29.762 0.185 0.000 1.393 284 H HN 0.579 nan 8.280 nan 0.000 0.520 285 A N 0.508 123.393 122.820 0.108 0.000 2.363 285 A HA 0.169 4.489 4.320 0.001 0.000 0.270 285 A C -0.373 177.195 177.584 -0.027 0.000 1.121 285 A CA -0.297 51.755 52.037 0.026 0.000 0.800 285 A CB -0.031 19.047 19.000 0.129 0.000 1.052 285 A HN 0.605 nan 8.150 nan 0.000 0.493 286 D N 1.097 121.469 120.400 -0.046 0.000 2.629 286 D HA -0.020 4.620 4.640 0.001 0.000 0.228 286 D C 1.167 177.432 176.300 -0.059 0.000 1.127 286 D CA 1.023 54.996 54.000 -0.045 0.000 0.855 286 D CB 0.586 41.378 40.800 -0.014 0.000 1.180 286 D HN 0.574 nan 8.370 nan 0.000 0.484 287 K N 2.251 122.603 120.400 -0.079 0.000 2.097 287 K HA -0.196 4.125 4.320 0.001 0.000 0.206 287 K C 1.903 178.435 176.600 -0.114 0.000 1.049 287 K CA 1.231 57.442 56.287 -0.125 0.000 0.933 287 K CB 0.006 32.445 32.500 -0.102 0.000 0.717 287 K HN 0.472 nan 8.250 nan 0.000 0.442 288 K N 0.269 120.629 120.400 -0.066 0.000 2.280 288 K HA -0.129 4.191 4.320 0.001 0.000 0.202 288 K C 0.480 177.061 176.600 -0.031 0.000 1.047 288 K CA 1.617 57.878 56.287 -0.043 0.000 0.942 288 K CB 0.169 32.653 32.500 -0.027 0.000 0.739 288 K HN 0.015 nan 8.250 nan 0.000 0.457 289 D N 0.855 121.238 120.400 -0.029 0.000 2.440 289 D HA 0.071 4.711 4.640 0.001 0.000 0.216 289 D C -0.324 175.984 176.300 0.013 0.000 1.150 289 D CA -0.138 53.860 54.000 -0.002 0.000 0.832 289 D CB 0.303 41.109 40.800 0.009 0.000 0.992 289 D HN 0.124 nan 8.370 nan 0.000 0.502 290 R N 1.314 121.777 120.500 -0.061 0.000 2.486 290 R HA 0.042 4.382 4.340 0.001 0.000 0.303 290 R C 0.636 176.994 176.300 0.097 0.000 0.958 290 R CA 0.218 56.264 56.100 -0.090 0.000 1.077 290 R CB 0.373 30.306 30.300 -0.612 0.000 0.921 290 R HN -0.090 nan 8.270 nan 0.000 0.406 291 S N 3.549 119.391 115.700 0.237 0.000 2.572 291 S HA 0.169 4.639 4.470 0.001 0.000 0.279 291 S C 0.534 175.338 174.600 0.340 0.000 1.341 291 S CA -0.682 57.678 58.200 0.267 0.000 1.043 291 S CB 0.476 63.830 63.200 0.257 0.000 0.887 291 S HN 0.378 nan 8.310 nan 0.000 0.516 295 V N 1.563 121.504 119.914 0.046 0.000 2.294 295 V HA 0.341 4.461 4.120 0.001 0.000 0.272 295 V C 0.284 176.488 176.094 0.182 0.000 1.027 295 V CA -0.349 62.006 62.300 0.092 0.000 0.823 295 V CB 1.021 32.754 31.823 -0.150 0.000 1.030 295 V HN 0.551 nan 8.190 nan 0.000 0.457 296 S N 6.395 122.230 115.700 0.226 0.000 2.438 296 S HA 0.813 5.284 4.470 0.001 0.000 0.293 296 S C -0.471 174.299 174.600 0.283 0.000 1.141 296 S CA -0.427 57.862 58.200 0.149 0.000 1.080 296 S CB 0.425 63.698 63.200 0.123 0.000 0.978 296 S HN 0.659 nan 8.310 nan 0.000 0.479 297 F N 0.716 120.671 119.950 0.009 0.000 2.685 297 F HA 0.688 5.216 4.527 0.001 0.000 0.315 297 F C -0.752 175.030 175.800 -0.030 0.000 1.126 297 F CA -1.169 56.846 58.000 0.025 0.000 0.950 297 F CB 1.282 40.289 39.000 0.012 0.000 1.360 297 F HN 0.277 nan 8.300 nan 0.000 0.469 298 N N 0.693 119.483 118.700 0.149 0.000 2.312 298 N HA 0.502 5.242 4.740 0.001 0.000 0.296 298 N C -1.424 174.124 175.510 0.063 0.000 1.193 298 N CA -0.619 52.426 53.050 -0.008 0.000 0.773 298 N CB 2.940 41.429 38.487 0.003 0.000 1.435 298 N HN 0.582 nan 8.380 nan 0.000 0.484 299 I N 1.917 122.420 120.570 -0.113 0.000 2.294 299 I HA 0.108 4.278 4.170 0.001 0.000 0.295 299 I C 1.567 177.513 176.117 -0.284 0.000 1.098 299 I CA -0.203 60.895 61.300 -0.338 0.000 1.277 299 I CB 0.742 38.504 38.000 -0.397 0.000 1.434 299 I HN 0.634 nan 8.210 nan 0.000 0.498 300 A N 7.394 130.069 122.820 -0.242 0.000 1.883 300 A HA -0.223 4.098 4.320 0.001 0.000 0.217 300 A C 2.296 179.816 177.584 -0.107 0.000 1.186 300 A CA 1.865 53.834 52.037 -0.113 0.000 0.624 300 A CB -0.296 18.671 19.000 -0.055 0.000 0.822 300 A HN 0.833 nan 8.150 nan 0.000 0.444 301 K N -1.697 118.616 120.400 -0.146 0.000 2.097 301 K HA -0.066 4.254 4.320 0.001 0.000 0.205 301 K C 0.342 176.904 176.600 -0.063 0.000 1.050 301 K CA 1.418 57.661 56.287 -0.074 0.000 0.938 301 K CB -0.099 32.377 32.500 -0.039 0.000 0.718 301 K HN 0.299 nan 8.250 nan 0.000 0.442 302 N N 0.299 118.939 118.700 -0.101 0.000 2.607 302 N HA 0.128 4.869 4.740 0.001 0.000 0.271 302 N C -0.418 175.054 175.510 -0.064 0.000 1.142 302 N CA -0.318 52.699 53.050 -0.056 0.000 0.810 302 N CB 1.361 39.836 38.487 -0.019 0.000 1.306 302 N HN -0.061 nan 8.380 nan 0.000 0.536 303 K N 0.750 121.120 120.400 -0.050 0.000 2.147 303 K HA -0.046 4.274 4.320 0.001 0.000 0.205 303 K C 0.458 177.041 176.600 -0.028 0.000 1.049 303 K CA 1.027 57.285 56.287 -0.049 0.000 0.936 303 K CB 0.147 32.624 32.500 -0.039 0.000 0.722 303 K HN 0.504 nan 8.250 nan 0.000 0.446 304 D N 0.973 121.365 120.400 -0.014 0.000 2.263 304 D HA -0.112 4.529 4.640 0.001 0.000 0.208 304 D C 1.807 178.116 176.300 0.015 0.000 0.971 304 D CA 0.561 54.561 54.000 -0.001 0.000 0.867 304 D CB -0.135 40.666 40.800 0.002 0.000 0.929 304 D HN 0.174 nan 8.370 nan 0.000 0.492 305 L N 0.654 121.893 121.223 0.027 0.000 2.362 305 L HA -0.118 4.223 4.340 0.001 0.000 0.219 305 L C 2.113 179.078 176.870 0.158 0.000 1.134 305 L CA 0.806 55.713 54.840 0.112 0.000 0.807 305 L CB -0.348 41.828 42.059 0.196 0.000 0.927 305 L HN 0.033 nan 8.230 nan 0.000 0.447 306 E N 0.422 120.648 120.200 0.042 0.000 2.047 306 E HA -0.184 4.166 4.350 0.001 0.000 0.191 306 E C -0.627 176.005 176.600 0.053 0.000 0.987 306 E CA 1.019 57.415 56.400 -0.006 0.000 0.799 306 E CB -0.891 28.749 29.700 -0.100 0.000 0.752 306 E HN 0.445 nan 8.360 nan 0.000 0.449 307 P HA -0.118 nan 4.420 nan 0.000 0.220 307 P C 1.172 178.534 177.300 0.103 0.000 1.148 307 P CA 1.014 64.147 63.100 0.055 0.000 0.803 307 P CB 0.050 31.769 31.700 0.032 0.000 0.782 308 L N -2.497 118.811 121.223 0.140 0.000 2.072 308 L HA -0.105 4.235 4.340 0.001 0.000 0.205 308 L C 2.358 179.414 176.870 0.309 0.000 1.079 308 L CA 1.154 56.120 54.840 0.211 0.000 0.752 308 L CB -0.892 41.262 42.059 0.158 0.000 0.906 308 L HN -0.069 nan 8.230 nan 0.000 0.436 309 F N 0.555 120.491 119.950 -0.024 0.000 2.065 309 F HA -0.273 4.254 4.527 0.001 0.000 0.298 309 F C 2.320 178.084 175.800 -0.059 0.000 1.112 309 F CA 1.819 59.572 58.000 -0.412 0.000 1.212 309 F CB -0.176 38.474 39.000 -0.583 0.000 0.975 309 F HN -0.259 nan 8.300 nan 0.000 0.476 310 V N 1.145 121.200 119.914 0.236 0.000 2.332 310 V HA -0.326 3.795 4.120 0.001 0.000 0.248 310 V C 2.570 178.673 176.094 0.015 0.000 1.055 310 V CA 2.293 64.660 62.300 0.112 0.000 1.038 310 V CB -0.815 31.060 31.823 0.087 0.000 0.651 310 V HN 0.347 nan 8.190 nan 0.000 0.450 311 K N 0.368 120.805 120.400 0.062 0.000 2.057 311 K HA -0.194 4.127 4.320 0.001 0.000 0.206 311 K C 2.029 178.666 176.600 0.062 0.000 1.050 311 K CA 1.846 58.168 56.287 0.059 0.000 0.935 311 K CB -0.168 32.384 32.500 0.087 0.000 0.715 311 K HN 0.591 nan 8.250 nan 0.000 0.439 312 E N 0.232 120.517 120.200 0.142 0.000 2.106 312 E HA -0.141 4.209 4.350 0.001 0.000 0.192 312 E C 2.033 178.619 176.600 -0.024 0.000 0.984 312 E CA 0.912 57.451 56.400 0.231 0.000 0.806 312 E CB -0.121 29.912 29.700 0.555 0.000 0.750 312 E HN 0.412 nan 8.360 nan 0.000 0.458 313 A N 1.587 124.129 122.820 -0.464 0.000 1.892 313 A HA -0.293 4.028 4.320 0.001 0.000 0.218 313 A C 2.019 179.375 177.584 -0.380 0.000 1.188 313 A CA 1.816 53.289 52.037 -0.939 0.000 0.631 313 A CB -0.512 17.970 19.000 -0.864 0.000 0.822 313 A HN 0.193 nan 8.150 nan 0.000 0.447 314 E N -0.542 119.548 120.200 -0.184 0.000 2.051 314 E HA -0.191 4.159 4.350 0.001 0.000 0.192 314 E C 1.997 178.566 176.600 -0.051 0.000 0.991 314 E CA 1.313 57.665 56.400 -0.080 0.000 0.799 314 E CB -0.114 29.568 29.700 -0.030 0.000 0.748 314 E HN 0.730 nan 8.360 nan 0.000 0.449 315 E N -0.512 119.673 120.200 -0.025 0.000 2.265 315 E HA -0.127 4.223 4.350 0.001 0.000 0.196 315 E C 1.157 177.762 176.600 0.008 0.000 0.996 315 E CA 0.686 57.094 56.400 0.014 0.000 0.832 315 E CB 0.090 29.824 29.700 0.057 0.000 0.756 315 E HN 0.168 nan 8.360 nan 0.000 0.491 316 A N 0.941 123.742 122.820 -0.033 0.000 2.462 316 A HA 0.434 4.755 4.320 0.001 0.000 0.261 316 A C 0.811 178.365 177.584 -0.050 0.000 1.323 316 A CA 0.516 52.538 52.037 -0.024 0.000 0.913 316 A CB -0.239 18.758 19.000 -0.005 0.000 1.028 316 A HN 0.227 nan 8.150 nan 0.000 0.511 320 G N 1.889 110.752 108.800 0.105 0.000 2.141 320 G HA2 -0.202 3.758 3.960 0.001 0.000 0.242 320 G HA3 -0.202 3.758 3.960 0.001 0.000 0.242 320 G C 0.187 175.156 174.900 0.115 0.000 0.982 320 G CA 0.414 45.585 45.100 0.119 0.000 0.662 320 G HN 0.721 nan 8.290 nan 0.000 0.527 321 L N -0.207 121.064 121.223 0.080 0.000 2.477 321 L HA 0.281 4.622 4.340 0.001 0.000 0.220 321 L C 1.658 178.502 176.870 -0.045 0.000 1.106 321 L CA 0.373 55.222 54.840 0.015 0.000 0.851 321 L CB 0.105 42.184 42.059 0.034 0.000 0.994 321 L HN 0.241 nan 8.230 nan 0.000 0.462 322 K N 1.283 121.670 120.400 -0.022 0.000 2.484 322 K HA 0.123 4.443 4.320 0.001 0.000 0.280 322 K C 0.578 177.131 176.600 -0.078 0.000 1.013 322 K CA -0.023 56.230 56.287 -0.057 0.000 1.029 322 K CB 0.592 33.071 32.500 -0.035 0.000 0.902 322 K HN 0.077 nan 8.250 nan 0.000 0.481 323 G N 2.681 111.403 108.800 -0.130 0.000 2.554 323 G HA2 -0.076 3.884 3.960 0.001 0.000 0.238 323 G HA3 -0.076 3.884 3.960 0.001 0.000 0.238 323 G C -0.493 174.373 174.900 -0.057 0.000 1.259 323 G CA -0.386 44.645 45.100 -0.115 0.000 0.843 323 G HN 0.817 nan 8.290 nan 0.000 0.582 324 H N 1.111 120.109 119.070 -0.119 0.000 2.972 324 H HA -0.015 4.541 4.556 0.001 0.000 0.343 324 H C 1.847 177.104 175.328 -0.118 0.000 1.054 324 H CA 0.328 56.310 56.048 -0.110 0.000 1.412 324 H CB 0.645 30.319 29.762 -0.147 0.000 1.385 324 H HN 0.717 nan 8.280 nan 0.000 0.600 325 R N 3.575 123.714 120.500 -0.600 0.000 2.113 325 R HA -0.186 4.155 4.340 0.001 0.000 0.244 325 R C 1.614 177.850 176.300 -0.107 0.000 1.142 325 R CA 2.113 58.010 56.100 -0.339 0.000 0.953 325 R CB -0.224 29.837 30.300 -0.397 0.000 0.860 325 R HN 0.603 nan 8.270 nan 0.000 0.438 326 I N 0.550 121.187 120.570 0.112 0.000 2.657 326 I HA -0.200 3.970 4.170 0.001 0.000 0.261 326 I C 1.889 178.039 176.117 0.054 0.000 1.212 326 I CA 0.930 62.316 61.300 0.144 0.000 1.453 326 I CB -0.005 38.089 38.000 0.157 0.000 1.092 326 I HN 0.321 nan 8.210 nan 0.000 0.452 327 L N -1.544 119.685 121.223 0.010 0.000 2.766 327 L HA 0.483 4.823 4.340 0.001 0.000 0.241 327 L C 1.071 177.900 176.870 -0.068 0.000 1.080 327 L CA 0.936 55.737 54.840 -0.066 0.000 0.909 327 L CB -0.096 41.842 42.059 -0.202 0.000 1.277 327 L HN 0.265 nan 8.230 nan 0.000 0.510 328 G N -0.561 108.195 108.800 -0.074 0.000 2.642 328 G HA2 0.231 4.191 3.960 0.001 0.000 0.231 328 G HA3 0.231 4.191 3.960 0.001 0.000 0.231 328 G C 0.741 175.563 174.900 -0.130 0.000 1.338 328 G CA -0.262 44.784 45.100 -0.090 0.000 0.883 328 G HN 1.362 nan 8.290 nan 0.000 0.570 329 G N -1.185 107.527 108.800 -0.146 0.000 2.574 329 G HA2 0.027 3.988 3.960 0.001 0.000 0.286 329 G HA3 0.027 3.988 3.960 0.001 0.000 0.286 329 G C 0.315 175.008 174.900 -0.347 0.000 1.212 329 G CA 1.030 45.992 45.100 -0.231 0.000 0.979 329 G HN 1.819 nan 8.290 nan 0.000 0.557 330 I N 0.236 120.451 120.570 -0.591 0.000 2.603 330 I HA 0.691 4.861 4.170 0.001 0.000 0.300 330 I C 0.362 176.092 176.117 -0.645 0.000 1.017 330 I CA -0.715 60.114 61.300 -0.785 0.000 1.098 330 I CB 2.246 39.358 38.000 -1.480 0.000 1.279 330 I HN 0.636 nan 8.210 nan 0.000 0.437 331 R N 3.892 124.162 120.500 -0.383 0.000 2.500 331 R HA 0.696 5.037 4.340 0.001 0.000 0.299 331 R C -1.515 174.715 176.300 -0.116 0.000 1.038 331 R CA -0.447 55.542 56.100 -0.185 0.000 0.903 331 R CB 1.616 31.867 30.300 -0.082 0.000 1.177 331 R HN 0.805 nan 8.270 nan 0.000 0.455 332 A N 3.073 125.848 122.820 -0.075 0.000 2.253 332 A HA 0.446 4.766 4.320 0.001 0.000 0.316 332 A C -0.581 176.979 177.584 -0.041 0.000 1.327 332 A CA -0.450 51.510 52.037 -0.129 0.000 0.917 332 A CB 1.146 19.979 19.000 -0.279 0.000 1.162 332 A HN 0.643 nan 8.150 nan 0.000 0.535 333 S N 2.032 117.741 115.700 0.016 0.000 2.475 333 S HA 0.481 4.952 4.470 0.001 0.000 0.281 333 S C 0.272 174.804 174.600 -0.114 0.000 1.198 333 S CA -0.327 57.742 58.200 -0.219 0.000 1.063 333 S CB 0.224 63.203 63.200 -0.368 0.000 0.972 333 S HN 0.733 nan 8.310 nan 0.000 0.486 334 I N 0.129 120.575 120.570 -0.207 0.000 2.976 334 I HA 0.426 4.597 4.170 0.001 0.000 0.328 334 I C -0.893 175.237 176.117 0.021 0.000 1.396 334 I CA -0.886 60.421 61.300 0.011 0.000 0.869 334 I CB -0.217 37.835 38.000 0.085 0.000 2.156 334 I HN 0.318 nan 8.210 nan 0.000 0.595 335 Y N 1.250 121.638 120.300 0.147 0.000 2.245 335 Y HA 0.084 4.634 4.550 0.001 0.000 0.355 335 Y C 1.842 177.830 175.900 0.147 0.000 1.278 335 Y CA 0.206 58.393 58.100 0.144 0.000 1.593 335 Y CB 0.019 38.550 38.460 0.119 0.000 1.393 335 Y HN 0.317 nan 8.280 nan 0.000 0.662 336 N N 0.290 119.219 118.700 0.381 0.000 2.094 336 N HA -0.205 4.535 4.740 0.001 0.000 0.191 336 N C 1.667 177.395 175.510 0.363 0.000 1.023 336 N CA 1.680 54.940 53.050 0.351 0.000 0.857 336 N CB -0.663 38.072 38.487 0.413 0.000 1.013 336 N HN 0.690 nan 8.380 nan 0.000 0.426 337 A N 0.362 123.322 122.820 0.233 0.000 2.168 337 A HA 0.080 4.400 4.320 0.001 0.000 0.215 337 A C 0.955 178.590 177.584 0.084 0.000 1.152 337 A CA 0.198 52.287 52.037 0.087 0.000 0.716 337 A CB -0.261 18.663 19.000 -0.127 0.000 0.794 337 A HN 0.189 nan 8.150 nan 0.000 0.465 338 L N 1.456 122.740 121.223 0.101 0.000 2.349 338 L HA 0.242 4.582 4.340 0.001 0.000 0.275 338 L C 0.046 176.966 176.870 0.083 0.000 1.115 338 L CA -0.701 54.161 54.840 0.038 0.000 0.820 338 L CB 0.970 43.034 42.059 0.008 0.000 1.135 338 L HN 0.564 nan 8.230 nan 0.000 0.445 339 N N 2.085 120.818 118.700 0.056 0.000 2.483 339 N HA 0.224 4.964 4.740 0.001 0.000 0.285 339 N C 0.386 175.936 175.510 0.066 0.000 1.210 339 N CA -0.882 52.211 53.050 0.072 0.000 0.931 339 N CB 0.834 39.362 38.487 0.068 0.000 1.220 339 N HN 0.391 nan 8.380 nan 0.000 0.542 340 L N -0.046 121.213 121.223 0.060 0.000 2.042 340 L HA -0.097 4.244 4.340 0.001 0.000 0.210 340 L C 1.457 178.362 176.870 0.057 0.000 1.076 340 L CA 1.965 56.838 54.840 0.056 0.000 0.749 340 L CB -0.977 41.106 42.059 0.041 0.000 0.893 340 L HN 0.872 nan 8.230 nan 0.000 0.432 341 D N -1.613 118.817 120.400 0.050 0.000 2.178 341 D HA -0.212 4.428 4.640 0.001 0.000 0.201 341 D C 2.125 178.462 176.300 0.062 0.000 0.980 341 D CA 1.091 55.121 54.000 0.049 0.000 0.842 341 D CB 0.077 40.899 40.800 0.038 0.000 0.948 341 D HN 0.528 nan 8.370 nan 0.000 0.472 342 Q N -0.617 119.219 119.800 0.060 0.000 2.123 342 Q HA -0.060 4.280 4.340 0.001 0.000 0.199 342 Q C 2.227 178.341 176.000 0.189 0.000 0.966 342 Q CA 0.789 56.635 55.803 0.072 0.000 0.845 342 Q CB 0.239 28.962 28.738 -0.024 0.000 0.907 342 Q HN 0.232 nan 8.270 nan 0.000 0.439 343 V N 1.216 121.239 119.914 0.182 0.000 2.548 343 V HA -0.229 3.892 4.120 0.001 0.000 0.249 343 V C 2.186 178.352 176.094 0.121 0.000 1.055 343 V CA 1.644 64.062 62.300 0.196 0.000 1.065 343 V CB -0.380 31.522 31.823 0.130 0.000 0.681 343 V HN 0.298 nan 8.190 nan 0.000 0.462 344 K N 0.004 120.462 120.400 0.097 0.000 2.062 344 K HA -0.156 4.164 4.320 0.001 0.000 0.205 344 K C 2.158 178.815 176.600 0.096 0.000 1.051 344 K CA 1.766 58.099 56.287 0.075 0.000 0.941 344 K CB -0.242 32.293 32.500 0.059 0.000 0.719 344 K HN 0.454 nan 8.250 nan 0.000 0.440 345 T N 2.111 116.733 114.554 0.114 0.000 2.720 345 T HA -0.187 4.164 4.350 0.001 0.000 0.268 345 T C 1.674 176.473 174.700 0.166 0.000 1.037 345 T CA 1.469 63.646 62.100 0.129 0.000 1.144 345 T CB -0.234 68.704 68.868 0.117 0.000 0.864 345 T HN 0.203 nan 8.240 nan 0.000 0.444 346 L N 0.707 122.039 121.223 0.181 0.000 2.046 346 L HA -0.043 4.297 4.340 0.001 0.000 0.208 346 L C 2.502 179.463 176.870 0.151 0.000 1.077 346 L CA 1.556 56.480 54.840 0.140 0.000 0.747 346 L CB -0.918 41.142 42.059 0.000 0.000 0.896 346 L HN 0.299 nan 8.230 nan 0.000 0.432 347 C N 0.041 119.393 119.300 0.087 0.000 2.432 347 C HA -0.150 4.310 4.460 0.001 0.000 0.277 347 C C 2.561 177.606 174.990 0.091 0.000 1.249 347 C CA 1.117 60.166 59.018 0.052 0.000 1.725 347 C CB -0.995 26.758 27.740 0.021 0.000 2.028 347 C HN 0.614 nan 8.230 nan 0.000 0.477 348 E N -0.442 119.822 120.200 0.107 0.000 2.118 348 E HA -0.161 4.190 4.350 0.001 0.000 0.195 348 E C 0.950 177.631 176.600 0.134 0.000 0.992 348 E CA 0.758 57.221 56.400 0.104 0.000 0.804 348 E CB -0.202 29.557 29.700 0.098 0.000 0.741 348 E HN 0.702 nan 8.360 nan 0.000 0.458 352 E N 1.106 121.283 120.200 -0.039 0.000 2.107 352 E HA -0.051 4.299 4.350 0.001 0.000 0.191 352 E C 1.663 178.179 176.600 -0.140 0.000 0.982 352 E CA 0.928 57.266 56.400 -0.102 0.000 0.809 352 E CB -0.015 29.621 29.700 -0.107 0.000 0.756 352 E HN 0.205 nan 8.360 nan 0.000 0.459 353 F N 1.621 121.382 119.950 -0.314 0.000 2.146 353 F HA -0.150 4.378 4.527 0.001 0.000 0.298 353 F C 2.481 178.274 175.800 -0.012 0.000 1.096 353 F CA 1.899 59.800 58.000 -0.166 0.000 1.275 353 F CB -0.149 38.722 39.000 -0.214 0.000 1.008 353 F HN 0.040 nan 8.300 nan 0.000 0.480 354 Q N 0.053 119.881 119.800 0.047 0.000 2.084 354 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 354 Q C 2.385 178.118 176.000 -0.445 0.000 0.978 354 Q CA 1.662 57.125 55.803 -0.568 0.000 0.844 354 Q CB -0.758 27.547 28.738 -0.723 0.000 0.898 354 Q HN 0.504 nan 8.270 nan 0.000 0.426 355 G N 0.988 109.626 108.800 -0.270 0.000 2.462 355 G HA2 -0.278 3.683 3.960 0.001 0.000 0.220 355 G HA3 -0.278 3.683 3.960 0.001 0.000 0.220 355 G C 1.413 176.144 174.900 -0.283 0.000 1.121 355 G CA 0.911 45.873 45.100 -0.231 0.000 0.758 355 G HN 0.320 nan 8.290 nan 0.000 0.559 356 K N -1.043 119.124 120.400 -0.387 0.000 2.098 356 K HA 0.068 4.388 4.320 0.001 0.000 0.203 356 K C 1.473 177.670 176.600 -0.672 0.000 1.051 356 K CA 0.518 56.454 56.287 -0.585 0.000 0.957 356 K CB 0.015 32.018 32.500 -0.829 0.000 0.738 356 K HN 0.383 nan 8.250 nan 0.000 0.447 357 Y N 0.076 120.155 120.300 -0.368 0.000 2.467 357 Y HA 0.368 4.918 4.550 0.001 0.000 0.250 357 Y C 0.697 176.546 175.900 -0.086 0.000 1.155 357 Y CA -0.357 57.593 58.100 -0.250 0.000 1.249 357 Y CB 0.398 38.644 38.460 -0.356 0.000 1.146 357 Y HN 0.039 nan 8.280 nan 0.000 0.524 358 A N 0.000 122.770 122.820 -0.083 0.000 2.254 358 A HA 0.000 4.320 4.320 0.001 0.000 0.244 358 A CA 0.000 52.026 52.037 -0.017 0.000 0.836 358 A CB 0.000 18.859 19.000 -0.235 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486