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_B 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 0.000 176.278 176.300 -0.037 0.000 0.893 2 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 2 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 3 K N 4.176 124.551 120.400 -0.042 0.000 2.202 3 K HA 0.325 4.644 4.320 -0.001 0.000 0.264 3 K C 0.179 176.724 176.600 -0.091 0.000 1.010 3 K CA -0.361 55.894 56.287 -0.052 0.000 0.940 3 K CB 0.787 33.263 32.500 -0.040 0.000 0.983 3 K HN 0.478 nan 8.250 nan 0.000 0.475 4 I N 2.433 122.933 120.570 -0.117 0.000 2.396 4 I HA -0.022 4.148 4.170 -0.001 0.000 0.289 4 I C 0.392 176.319 176.117 -0.317 0.000 1.056 4 I CA -0.255 60.898 61.300 -0.243 0.000 1.365 4 I CB 0.165 38.024 38.000 -0.235 0.000 1.407 4 I HN 0.413 nan 8.210 nan 0.000 0.509 5 N N 6.860 125.328 118.700 -0.387 0.000 2.518 5 N HA 0.290 5.030 4.740 -0.001 0.000 0.254 5 N C -0.495 174.844 175.510 -0.286 0.000 0.979 5 N CA -0.474 52.439 53.050 -0.229 0.000 0.930 5 N CB 0.645 39.066 38.487 -0.110 0.000 1.152 5 N HN 0.334 nan 8.380 nan 0.000 0.505 6 F N 0.626 120.574 119.950 -0.004 0.000 2.645 6 F HA 0.292 4.818 4.527 -0.001 0.000 0.300 6 F C 1.056 176.854 175.800 -0.004 0.000 1.115 6 F CA -0.401 57.589 58.000 -0.017 0.000 1.355 6 F CB 0.135 39.119 39.000 -0.026 0.000 1.026 6 F HN 0.221 nan 8.300 nan 0.000 0.536 7 S N 0.701 116.495 115.700 0.156 0.000 2.558 7 S HA 0.135 4.604 4.470 -0.001 0.000 0.287 7 S C 1.354 176.080 174.600 0.210 0.000 1.321 7 S CA 0.212 58.503 58.200 0.152 0.000 1.048 7 S CB 1.205 64.477 63.200 0.119 0.000 0.844 7 S HN 0.408 nan 8.310 nan 0.000 0.512 8 A N 1.859 124.806 122.820 0.212 0.000 2.251 8 A HA 0.529 4.849 4.320 -0.001 0.000 0.209 8 A C 1.012 178.816 177.584 0.367 0.000 1.187 8 A CA 0.426 52.645 52.037 0.304 0.000 0.823 8 A CB -0.530 18.603 19.000 0.222 0.000 0.846 8 A HN 1.486 nan 8.150 nan 0.000 0.486 9 G N -0.044 108.902 108.800 0.243 0.000 2.621 9 G HA2 0.330 4.290 3.960 -0.001 0.000 0.355 9 G HA3 0.330 4.290 3.960 -0.001 0.000 0.355 9 G C -2.986 171.970 174.900 0.093 0.000 1.509 9 G CA -0.810 44.372 45.100 0.136 0.000 1.000 9 G HN 0.121 nan 8.290 nan 0.000 0.646 10 P HA 0.462 nan 4.420 nan 0.000 0.269 10 P C 0.388 177.734 177.300 0.077 0.000 1.217 10 P CA 0.036 63.163 63.100 0.045 0.000 0.783 10 P CB 0.808 32.527 31.700 0.032 0.000 0.898 11 S N -0.953 114.785 115.700 0.063 0.000 2.715 11 S HA 0.532 5.002 4.470 -0.001 0.000 0.307 11 S C -0.199 174.431 174.600 0.049 0.000 1.119 11 S CA -0.793 57.481 58.200 0.122 0.000 0.937 11 S CB 1.146 64.479 63.200 0.221 0.000 1.150 11 S HN 0.440 nan 8.310 nan 0.000 0.521 12 T N 0.742 115.326 114.554 0.051 0.000 2.926 12 T HA 0.451 4.801 4.350 -0.001 0.000 0.307 12 T C -0.546 174.109 174.700 -0.076 0.000 1.059 12 T CA -0.235 61.849 62.100 -0.026 0.000 1.122 12 T CB -0.657 68.176 68.868 -0.058 0.000 0.972 12 T HN 0.451 nan 8.240 nan 0.000 0.545 13 L N 5.372 126.519 121.223 -0.128 0.000 2.330 13 L HA 0.472 4.811 4.340 -0.001 0.000 0.271 13 L C -2.100 174.592 176.870 -0.298 0.000 1.013 13 L CA -2.643 52.060 54.840 -0.227 0.000 0.816 13 L CB 1.699 43.637 42.059 -0.202 0.000 1.287 13 L HN 0.479 nan 8.230 nan 0.000 0.435 14 P HA -0.054 nan 4.420 nan 0.000 0.260 14 P C 0.482 177.583 177.300 -0.331 0.000 1.185 14 P CA -0.148 62.608 63.100 -0.573 0.000 0.763 14 P CB 0.519 31.442 31.700 -1.296 0.000 0.776 15 L N 5.067 126.179 121.223 -0.184 0.000 2.261 15 L HA -0.202 4.138 4.340 -0.001 0.000 0.216 15 L C 1.971 178.785 176.870 -0.093 0.000 1.114 15 L CA 1.829 56.603 54.840 -0.110 0.000 0.777 15 L CB -0.910 41.113 42.059 -0.061 0.000 0.910 15 L HN 0.472 nan 8.230 nan 0.000 0.440 16 E N -1.114 119.025 120.200 -0.101 0.000 2.158 16 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 16 E C 2.205 178.755 176.600 -0.084 0.000 0.982 16 E CA 1.221 57.589 56.400 -0.052 0.000 0.823 16 E CB -0.499 29.213 29.700 0.020 0.000 0.766 16 E HN 0.577 nan 8.360 nan 0.000 0.468 17 I N 1.247 121.710 120.570 -0.178 0.000 2.202 17 I HA -0.255 3.915 4.170 -0.001 0.000 0.242 17 I C 2.577 178.631 176.117 -0.105 0.000 1.091 17 I CA 1.004 62.194 61.300 -0.184 0.000 1.368 17 I CB -0.200 37.615 38.000 -0.308 0.000 1.058 17 I HN 0.159 nan 8.210 nan 0.000 0.410 18 L N 0.290 121.455 121.223 -0.098 0.000 2.042 18 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 18 L C 2.443 179.319 176.870 0.009 0.000 1.076 18 L CA 1.570 56.393 54.840 -0.029 0.000 0.749 18 L CB -0.538 41.498 42.059 -0.039 0.000 0.893 18 L HN 0.272 nan 8.230 nan 0.000 0.432 19 E N -0.599 119.597 120.200 -0.008 0.000 2.106 19 E HA -0.273 4.077 4.350 -0.001 0.000 0.192 19 E C 2.163 178.782 176.600 0.031 0.000 0.984 19 E CA 0.984 57.390 56.400 0.011 0.000 0.806 19 E CB 0.041 29.741 29.700 0.000 0.000 0.750 19 E HN 0.427 nan 8.360 nan 0.000 0.458 20 Q N 0.319 120.135 119.800 0.026 0.000 2.046 20 Q HA -0.168 4.172 4.340 -0.001 0.000 0.200 20 Q C 2.120 178.199 176.000 0.132 0.000 0.975 20 Q CA 1.473 57.310 55.803 0.057 0.000 0.836 20 Q CB -0.128 28.627 28.738 0.029 0.000 0.896 20 Q HN 0.245 nan 8.270 nan 0.000 0.428 21 A N 0.825 123.742 122.820 0.162 0.000 1.883 21 A HA -0.302 4.017 4.320 -0.001 0.000 0.217 21 A C 2.040 179.758 177.584 0.223 0.000 1.186 21 A CA 1.798 54.014 52.037 0.299 0.000 0.624 21 A CB -0.955 18.236 19.000 0.319 0.000 0.822 21 A HN 0.651 nan 8.150 nan 0.000 0.444 22 Q N -0.502 119.383 119.800 0.141 0.000 2.014 22 Q HA -0.278 4.062 4.340 -0.001 0.000 0.207 22 Q C 2.229 178.276 176.000 0.077 0.000 0.993 22 Q CA 2.166 58.025 55.803 0.092 0.000 0.850 22 Q CB -0.212 28.560 28.738 0.057 0.000 0.916 22 Q HN 0.500 nan 8.270 nan 0.000 0.417 23 K N 0.507 120.949 120.400 0.071 0.000 2.059 23 K HA -0.219 4.101 4.320 -0.001 0.000 0.212 23 K C 1.342 177.976 176.600 0.057 0.000 1.050 23 K CA 2.057 58.374 56.287 0.051 0.000 0.927 23 K CB -0.124 32.403 32.500 0.044 0.000 0.714 23 K HN 0.627 nan 8.250 nan 0.000 0.447 24 E N 0.206 120.464 120.200 0.096 0.000 2.569 24 E HA 0.002 4.351 4.350 -0.001 0.000 0.205 24 E C 1.450 178.115 176.600 0.109 0.000 1.006 24 E CA -0.158 56.300 56.400 0.096 0.000 0.985 24 E CB 0.006 29.781 29.700 0.125 0.000 1.060 24 E HN 0.022 nan 8.360 nan 0.000 0.460 25 L N 0.427 121.704 121.223 0.090 0.000 2.191 25 L HA -0.094 4.246 4.340 -0.001 0.000 0.212 25 L C 1.710 178.590 176.870 0.017 0.000 1.103 25 L CA 1.520 56.394 54.840 0.056 0.000 0.769 25 L CB -0.065 42.016 42.059 0.035 0.000 0.908 25 L HN 0.410 nan 8.230 nan 0.000 0.438 26 C N -1.435 117.876 119.300 0.019 0.000 2.912 26 C HA 0.285 4.745 4.460 -0.001 0.000 0.274 26 C C 0.527 175.523 174.990 0.011 0.000 1.248 26 C CA -0.334 58.690 59.018 0.011 0.000 1.694 26 C CB -0.539 27.204 27.740 0.006 0.000 2.024 26 C HN 0.509 nan 8.230 nan 0.000 0.605 27 D N -0.247 120.156 120.400 0.005 0.000 2.752 27 D HA 0.110 4.749 4.640 -0.001 0.000 0.242 27 D C -0.939 175.336 176.300 -0.041 0.000 1.295 27 D CA -0.329 53.646 54.000 -0.041 0.000 0.846 27 D CB -0.219 40.559 40.800 -0.036 0.000 1.454 27 D HN 0.290 nan 8.370 nan 0.000 0.535 28 Y N 3.117 123.288 120.300 -0.214 0.000 2.650 28 Y HA 0.120 4.669 4.550 -0.001 0.000 0.331 28 Y C 1.130 176.927 175.900 -0.173 0.000 1.165 28 Y CA 0.915 58.911 58.100 -0.174 0.000 1.473 28 Y CB 0.281 38.616 38.460 -0.208 0.000 1.224 28 Y HN 0.433 nan 8.280 nan 0.000 0.533 29 Q N 4.126 123.600 119.800 -0.543 0.000 2.437 29 Q HA -0.282 4.057 4.340 -0.001 0.000 0.274 29 Q C 1.129 176.975 176.000 -0.258 0.000 1.165 29 Q CA 0.889 56.412 55.803 -0.466 0.000 0.925 29 Q CB -1.873 26.454 28.738 -0.685 0.000 1.327 29 Q HN 1.334 nan 8.270 nan 0.000 0.505 30 G N -0.202 108.487 108.800 -0.186 0.000 2.180 30 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.263 30 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.263 30 G C 0.626 175.449 174.900 -0.129 0.000 0.989 30 G CA 0.806 45.831 45.100 -0.124 0.000 0.692 30 G HN 0.531 nan 8.290 nan 0.000 0.526 31 R N -0.046 120.326 120.500 -0.214 0.000 2.307 31 R HA 0.361 4.701 4.340 -0.001 0.000 0.199 31 R C 2.022 178.211 176.300 -0.185 0.000 1.000 31 R CA 0.769 56.741 56.100 -0.214 0.000 1.023 31 R CB 0.066 30.176 30.300 -0.316 0.000 0.908 31 R HN 1.289 nan 8.270 nan 0.000 0.473 32 G N 0.400 109.096 108.800 -0.172 0.000 2.131 32 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.223 32 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.223 32 G C -0.320 174.654 174.900 0.123 0.000 0.990 32 G CA 0.236 45.338 45.100 0.002 0.000 0.671 32 G HN 0.455 nan 8.290 nan 0.000 0.521 33 Y N -2.372 117.964 120.300 0.060 0.000 2.713 33 Y HA 0.790 5.339 4.550 -0.001 0.000 0.335 33 Y C -0.194 175.741 175.900 0.060 0.000 1.222 33 Y CA -1.065 57.061 58.100 0.043 0.000 1.061 33 Y CB 0.465 38.944 38.460 0.031 0.000 1.314 33 Y HN 0.608 nan 8.280 nan 0.000 0.453 34 S N 1.345 117.173 115.700 0.214 0.000 2.586 34 S HA 0.477 4.947 4.470 -0.001 0.000 0.274 34 S C -0.012 174.650 174.600 0.103 0.000 1.281 34 S CA -0.464 57.790 58.200 0.090 0.000 1.035 34 S CB 0.388 63.595 63.200 0.012 0.000 0.962 34 S HN 0.755 nan 8.310 nan 0.000 0.512 38 I N -2.143 118.368 120.570 -0.097 0.000 3.023 38 I HA 0.604 4.773 4.170 -0.001 0.000 0.312 38 I C 0.369 176.398 176.117 -0.146 0.000 1.056 38 I CA -0.992 60.194 61.300 -0.189 0.000 1.033 38 I CB 1.824 39.626 38.000 -0.331 0.000 1.233 38 I HN -0.203 nan 8.210 nan 0.000 0.462 39 S N 0.229 115.834 115.700 -0.159 0.000 2.568 39 S HA 0.061 4.531 4.470 -0.001 0.000 0.282 39 S C 0.983 175.468 174.600 -0.192 0.000 1.338 39 S CA 0.164 58.262 58.200 -0.170 0.000 1.045 39 S CB 0.060 63.135 63.200 -0.208 0.000 0.873 39 S HN 0.889 nan 8.310 nan 0.000 0.516 40 H N 2.830 121.689 119.070 -0.353 0.000 2.524 40 H HA 0.200 4.756 4.556 -0.001 0.000 0.282 40 H C 1.134 176.438 175.328 -0.041 0.000 1.016 40 H CA 0.622 56.373 56.048 -0.495 0.000 1.270 40 H CB -0.002 29.378 29.762 -0.636 0.000 1.394 40 H HN 0.412 nan 8.280 nan 0.000 0.568 41 R N 2.067 122.361 120.500 -0.342 0.000 3.039 41 R HA 0.149 4.488 4.340 -0.001 0.000 0.336 41 R C -0.345 175.930 176.300 -0.041 0.000 1.258 41 R CA 0.129 56.140 56.100 -0.148 0.000 1.125 41 R CB 0.440 30.591 30.300 -0.249 0.000 1.427 41 R HN 0.436 nan 8.270 nan 0.000 0.588 42 T N -3.208 111.369 114.554 0.040 0.000 2.944 42 T HA 0.302 4.651 4.350 -0.001 0.000 0.284 42 T C 0.972 175.763 174.700 0.152 0.000 1.010 42 T CA -0.941 61.203 62.100 0.074 0.000 1.025 42 T CB 2.184 71.091 68.868 0.065 0.000 1.079 42 T HN -0.087 nan 8.240 nan 0.000 0.516 43 K N 0.100 120.582 120.400 0.138 0.000 2.288 43 K HA 0.065 4.385 4.320 -0.001 0.000 0.201 43 K C 1.974 178.690 176.600 0.194 0.000 1.048 43 K CA 0.495 56.877 56.287 0.159 0.000 0.956 43 K CB -0.345 32.227 32.500 0.121 0.000 0.746 43 K HN 0.441 nan 8.250 nan 0.000 0.461 44 V N 0.282 120.326 119.914 0.217 0.000 2.323 44 V HA -0.188 3.931 4.120 -0.001 0.000 0.244 44 V C 1.810 178.057 176.094 0.257 0.000 1.041 44 V CA 1.483 63.945 62.300 0.270 0.000 1.025 44 V CB -0.457 31.577 31.823 0.351 0.000 0.656 44 V HN 0.227 nan 8.190 nan 0.000 0.451 45 F N 1.137 121.161 119.950 0.124 0.000 2.234 45 F HA -0.113 4.414 4.527 -0.001 0.000 0.299 45 F C 2.336 178.227 175.800 0.151 0.000 1.087 45 F CA 1.766 59.826 58.000 0.100 0.000 1.340 45 F CB -0.127 38.907 39.000 0.056 0.000 1.031 45 F HN 0.185 nan 8.300 nan 0.000 0.500 46 E N -0.091 120.233 120.200 0.207 0.000 2.110 46 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 46 E C 2.132 178.897 176.600 0.276 0.000 0.988 46 E CA 1.235 57.792 56.400 0.260 0.000 0.804 46 E CB -0.207 29.766 29.700 0.455 0.000 0.745 46 E HN 0.553 nan 8.360 nan 0.000 0.458 47 E N 0.218 120.537 120.200 0.198 0.000 2.051 47 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 47 E C 2.077 178.739 176.600 0.103 0.000 0.991 47 E CA 1.115 57.622 56.400 0.178 0.000 0.799 47 E CB 0.206 30.003 29.700 0.163 0.000 0.748 47 E HN 0.049 nan 8.360 nan 0.000 0.449 48 V N 1.058 120.972 119.914 -0.001 0.000 2.261 48 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 48 V C 2.474 178.466 176.094 -0.171 0.000 1.047 48 V CA 2.161 64.413 62.300 -0.080 0.000 1.015 48 V CB -0.755 30.992 31.823 -0.127 0.000 0.642 48 V HN 0.491 nan 8.190 nan 0.000 0.446 49 H N -0.564 118.191 119.070 -0.524 0.000 2.319 49 H HA -0.181 4.375 4.556 -0.001 0.000 0.299 49 H C 2.206 177.411 175.328 -0.205 0.000 1.092 49 H CA 2.435 58.175 56.048 -0.513 0.000 1.302 49 H CB -0.181 29.096 29.762 -0.809 0.000 1.373 49 H HN 0.464 nan 8.280 nan 0.000 0.497 50 F N -0.140 119.883 119.950 0.123 0.000 2.416 50 F HA 0.100 4.627 4.527 -0.001 0.000 0.296 50 F C 2.847 178.689 175.800 0.070 0.000 1.099 50 F CA 0.498 58.562 58.000 0.107 0.000 1.427 50 F CB -0.228 38.856 39.000 0.141 0.000 1.079 50 F HN 0.202 nan 8.300 nan 0.000 0.536 51 G N 0.185 109.112 108.800 0.211 0.000 2.418 51 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 51 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 51 G C 1.911 176.891 174.900 0.132 0.000 1.158 51 G CA 0.884 46.068 45.100 0.139 0.000 0.771 51 G HN 0.402 nan 8.290 nan 0.000 0.545 52 A N 0.393 123.294 122.820 0.134 0.000 1.902 52 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 52 A C 2.345 180.158 177.584 0.383 0.000 1.181 52 A CA 1.971 54.153 52.037 0.243 0.000 0.623 52 A CB -0.448 18.683 19.000 0.218 0.000 0.818 52 A HN 0.476 nan 8.150 nan 0.000 0.443 53 Q N -0.698 119.266 119.800 0.274 0.000 2.030 53 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 53 Q C 2.055 178.162 176.000 0.178 0.000 0.986 53 Q CA 1.465 57.337 55.803 0.114 0.000 0.843 53 Q CB -0.244 28.461 28.738 -0.055 0.000 0.904 53 Q HN 0.609 nan 8.270 nan 0.000 0.420 54 E N 1.159 121.459 120.200 0.167 0.000 2.051 54 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 54 E C 1.875 178.560 176.600 0.142 0.000 0.991 54 E CA 1.257 57.742 56.400 0.141 0.000 0.799 54 E CB -0.066 29.702 29.700 0.113 0.000 0.748 54 E HN 0.323 nan 8.360 nan 0.000 0.449 55 K N 0.660 121.142 120.400 0.136 0.000 2.097 55 K HA -0.037 4.282 4.320 -0.001 0.000 0.205 55 K C 2.177 178.872 176.600 0.158 0.000 1.050 55 K CA 1.058 57.404 56.287 0.098 0.000 0.938 55 K CB -0.145 32.377 32.500 0.036 0.000 0.718 55 K HN 0.046 nan 8.250 nan 0.000 0.442 56 A N 2.025 125.022 122.820 0.294 0.000 1.883 56 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 56 A C 1.918 179.818 177.584 0.527 0.000 1.186 56 A CA 1.688 54.067 52.037 0.569 0.000 0.624 56 A CB -0.343 19.137 19.000 0.800 0.000 0.822 56 A HN 0.188 nan 8.150 nan 0.000 0.444 57 K N -0.298 120.331 120.400 0.382 0.000 2.097 57 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 57 K C 2.099 178.748 176.600 0.082 0.000 1.049 57 K CA 1.644 58.052 56.287 0.201 0.000 0.933 57 K CB -0.155 32.439 32.500 0.157 0.000 0.717 57 K HN 0.438 nan 8.250 nan 0.000 0.442 58 K N 0.798 121.250 120.400 0.087 0.000 2.057 58 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 58 K C 2.043 178.643 176.600 0.001 0.000 1.049 58 K CA 1.205 57.511 56.287 0.031 0.000 0.931 58 K CB -0.138 32.378 32.500 0.026 0.000 0.714 58 K HN 0.048 nan 8.250 nan 0.000 0.440 59 L N -0.573 120.660 121.223 0.016 0.000 2.083 59 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 59 L C 1.717 178.479 176.870 -0.180 0.000 1.083 59 L CA 1.143 55.939 54.840 -0.073 0.000 0.752 59 L CB -0.200 41.840 42.059 -0.031 0.000 0.899 59 L HN 0.188 nan 8.230 nan 0.000 0.433 60 Y N -0.325 119.917 120.300 -0.096 0.000 2.466 60 Y HA 0.043 4.592 4.550 -0.001 0.000 0.272 60 Y C 0.693 176.424 175.900 -0.281 0.000 1.169 60 Y CA -0.525 57.421 58.100 -0.257 0.000 1.285 60 Y CB -0.275 37.839 38.460 -0.577 0.000 1.078 60 Y HN 0.148 nan 8.280 nan 0.000 0.523 61 E N 0.285 120.443 120.200 -0.069 0.000 2.297 61 E HA -0.232 4.118 4.350 -0.001 0.000 0.228 61 E C -0.829 175.675 176.600 -0.160 0.000 1.213 61 E CA 0.093 56.444 56.400 -0.081 0.000 0.712 61 E CB -1.455 28.216 29.700 -0.049 0.000 1.202 61 E HN 0.376 nan 8.360 nan 0.000 0.376 62 L N 0.805 121.890 121.223 -0.231 0.000 2.379 62 L HA 0.348 4.687 4.340 -0.001 0.000 0.269 62 L C 1.093 177.908 176.870 -0.092 0.000 1.084 62 L CA -0.780 53.873 54.840 -0.311 0.000 0.802 62 L CB 0.648 42.390 42.059 -0.529 0.000 1.175 62 L HN 0.230 nan 8.230 nan 0.000 0.448 63 N N -0.242 118.454 118.700 -0.006 0.000 2.752 63 N HA 0.109 4.848 4.740 -0.001 0.000 0.316 63 N C -0.002 175.559 175.510 0.085 0.000 1.343 63 N CA -0.592 52.482 53.050 0.039 0.000 0.875 63 N CB 0.224 38.731 38.487 0.033 0.000 1.120 63 N HN 0.410 nan 8.380 nan 0.000 0.562 64 D N -0.936 119.495 120.400 0.052 0.000 2.349 64 D HA -0.002 4.638 4.640 -0.001 0.000 0.224 64 D C -0.043 176.261 176.300 0.006 0.000 1.029 64 D CA 0.255 54.279 54.000 0.040 0.000 0.879 64 D CB -0.034 40.778 40.800 0.020 0.000 0.906 64 D HN 0.429 nan 8.370 nan 0.000 0.528 65 D N 0.035 120.426 120.400 -0.015 0.000 2.263 65 D HA -0.099 4.540 4.640 -0.001 0.000 0.208 65 D C 0.101 176.178 176.300 -0.372 0.000 0.971 65 D CA 0.870 54.752 54.000 -0.196 0.000 0.867 65 D CB 0.094 40.729 40.800 -0.274 0.000 0.929 65 D HN 0.348 nan 8.370 nan 0.000 0.492 66 Y N 0.462 120.744 120.300 -0.031 0.000 2.409 66 Y HA 0.310 4.860 4.550 -0.001 0.000 0.339 66 Y C 0.788 176.701 175.900 0.020 0.000 1.033 66 Y CA -0.928 57.169 58.100 -0.005 0.000 1.094 66 Y CB 1.476 39.926 38.460 -0.016 0.000 1.210 66 Y HN -0.335 nan 8.280 nan 0.000 0.456 67 E N 1.814 122.102 120.200 0.147 0.000 2.214 67 E HA 0.429 4.778 4.350 -0.001 0.000 0.274 67 E C -1.125 175.511 176.600 0.059 0.000 0.977 67 E CA -0.743 55.705 56.400 0.080 0.000 0.827 67 E CB 2.619 32.335 29.700 0.027 0.000 1.130 67 E HN 0.305 nan 8.360 nan 0.000 0.394 68 V N 3.965 123.841 119.914 -0.062 0.000 2.370 68 V HA 0.300 4.420 4.120 -0.001 0.000 0.279 68 V C 0.130 175.939 176.094 -0.476 0.000 1.029 68 V CA -0.519 61.589 62.300 -0.320 0.000 0.870 68 V CB 0.658 32.241 31.823 -0.401 0.000 0.984 68 V HN 0.400 nan 8.190 nan 0.000 0.451 69 L N 4.980 125.936 121.223 -0.446 0.000 2.325 69 L HA 0.623 4.963 4.340 -0.001 0.000 0.278 69 L C -1.052 175.572 176.870 -0.410 0.000 1.023 69 L CA -0.440 54.186 54.840 -0.357 0.000 0.811 69 L CB 1.681 43.656 42.059 -0.140 0.000 1.249 69 L HN 0.423 nan 8.230 nan 0.000 0.431 70 F N 3.670 123.539 119.950 -0.135 0.000 2.375 70 F HA 0.577 5.104 4.527 -0.001 0.000 0.361 70 F C 0.008 175.741 175.800 -0.112 0.000 1.117 70 F CA -0.647 57.246 58.000 -0.178 0.000 1.037 70 F CB 1.034 39.902 39.000 -0.219 0.000 1.192 70 F HN 0.151 nan 8.300 nan 0.000 0.452 71 L N 2.299 123.551 121.223 0.047 0.000 2.301 71 L HA 0.604 4.943 4.340 -0.001 0.000 0.264 71 L C -0.286 176.568 176.870 -0.026 0.000 1.016 71 L CA -1.176 53.629 54.840 -0.060 0.000 0.821 71 L CB 1.832 43.791 42.059 -0.166 0.000 1.346 71 L HN 0.415 nan 8.230 nan 0.000 0.429 72 Q N -0.228 119.551 119.800 -0.035 0.000 2.193 72 Q HA 0.536 4.876 4.340 -0.001 0.000 0.246 72 Q C 0.503 176.479 176.000 -0.040 0.000 0.959 72 Q CA 0.034 55.823 55.803 -0.024 0.000 0.904 72 Q CB 1.682 30.415 28.738 -0.008 0.000 1.238 72 Q HN 0.923 nan 8.270 nan 0.000 0.469 73 G N -0.121 108.656 108.800 -0.038 0.000 2.184 73 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.206 73 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.206 73 G C 0.461 175.312 174.900 -0.082 0.000 0.995 73 G CA -0.074 44.993 45.100 -0.054 0.000 0.651 73 G HN 1.252 nan 8.290 nan 0.000 0.511 74 G N -0.664 108.094 108.800 -0.069 0.000 2.804 74 G HA2 0.254 4.214 3.960 -0.001 0.000 0.230 74 G HA3 0.254 4.214 3.960 -0.001 0.000 0.230 74 G C 1.308 176.134 174.900 -0.124 0.000 1.386 74 G CA 1.281 46.326 45.100 -0.091 0.000 0.875 74 G HN 1.879 nan 8.290 nan 0.000 0.557 75 A N -0.807 121.918 122.820 -0.157 0.000 1.940 75 A HA 0.074 4.393 4.320 -0.001 0.000 0.219 75 A C 2.828 180.080 177.584 -0.554 0.000 1.176 75 A CA 3.030 54.977 52.037 -0.150 0.000 0.631 75 A CB -0.773 18.110 19.000 -0.196 0.000 0.814 75 A HN 1.573 nan 8.150 nan 0.000 0.446 76 S N -0.697 114.604 115.700 -0.664 0.000 2.370 76 S HA -0.157 4.313 4.470 -0.001 0.000 0.226 76 S C 1.816 176.103 174.600 -0.522 0.000 1.033 76 S CA 1.463 59.128 58.200 -0.892 0.000 1.011 76 S CB -0.401 62.588 63.200 -0.353 0.000 0.852 76 S HN 0.489 nan 8.310 nan 0.000 0.457 77 L N 1.939 122.992 121.223 -0.283 0.000 2.083 77 L HA -0.091 4.249 4.340 -0.001 0.000 0.209 77 L C 2.166 178.946 176.870 -0.150 0.000 1.083 77 L CA 1.659 56.403 54.840 -0.159 0.000 0.752 77 L CB -0.660 41.328 42.059 -0.118 0.000 0.899 77 L HN 0.152 nan 8.230 nan 0.000 0.433 78 Q N -1.077 118.596 119.800 -0.211 0.000 2.226 78 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 78 Q C 2.099 178.129 176.000 0.050 0.000 0.975 78 Q CA 1.143 56.830 55.803 -0.192 0.000 0.866 78 Q CB -0.514 27.881 28.738 -0.571 0.000 0.915 78 Q HN 0.464 nan 8.270 nan 0.000 0.440 79 F N 0.141 120.105 119.950 0.023 0.000 2.333 79 F HA -0.012 4.515 4.527 -0.001 0.000 0.300 79 F C 1.452 177.262 175.800 0.017 0.000 1.083 79 F CA 0.141 58.173 58.000 0.053 0.000 1.395 79 F CB -1.036 38.008 39.000 0.074 0.000 1.056 79 F HN -0.108 nan 8.300 nan 0.000 0.529 86 L N 1.592 122.906 121.223 0.151 0.000 2.513 86 L HA 0.423 4.763 4.340 -0.001 0.000 0.222 86 L C 1.002 178.035 176.870 0.272 0.000 1.096 86 L CA 0.114 55.054 54.840 0.167 0.000 0.857 86 L CB 0.052 42.146 42.059 0.058 0.000 1.026 86 L HN 0.061 nan 8.230 nan 0.000 0.469 87 A N 1.070 124.077 122.820 0.311 0.000 2.462 87 A HA 0.462 4.782 4.320 -0.001 0.000 0.243 87 A C 0.006 177.669 177.584 0.131 0.000 1.076 87 A CA 0.179 52.376 52.037 0.266 0.000 0.773 87 A CB 0.303 19.440 19.000 0.228 0.000 1.010 87 A HN 0.207 nan 8.150 nan 0.000 0.493 88 L N 0.799 122.069 121.223 0.077 0.000 2.242 88 L HA 0.347 4.687 4.340 -0.001 0.000 0.261 88 L C 1.027 177.910 176.870 0.022 0.000 1.052 88 L CA -0.858 54.009 54.840 0.045 0.000 0.972 88 L CB 0.854 42.936 42.059 0.039 0.000 1.562 88 L HN 0.832 nan 8.230 nan 0.000 0.509 89 N N -0.541 118.168 118.700 0.015 0.000 2.609 89 N HA -0.029 4.711 4.740 -0.001 0.000 0.190 89 N C 0.559 176.068 175.510 -0.001 0.000 1.157 89 N CA 0.269 53.323 53.050 0.007 0.000 0.918 89 N CB 0.015 38.507 38.487 0.008 0.000 0.978 89 N HN 0.632 nan 8.380 nan 0.000 0.448 90 G N 0.164 108.960 108.800 -0.008 0.000 2.509 90 G HA2 0.351 4.311 3.960 -0.001 0.000 0.269 90 G HA3 0.351 4.311 3.960 -0.001 0.000 0.269 90 G C -0.667 174.211 174.900 -0.037 0.000 1.416 90 G CA -0.421 44.668 45.100 -0.019 0.000 1.052 90 G HN 0.037 nan 8.290 nan 0.000 0.542 91 V N -1.194 118.692 119.914 -0.046 0.000 2.472 91 V HA 0.501 4.621 4.120 -0.001 0.000 0.290 91 V C -0.538 175.476 176.094 -0.133 0.000 1.037 91 V CA -0.835 61.431 62.300 -0.057 0.000 0.908 91 V CB 0.892 32.704 31.823 -0.019 0.000 0.985 91 V HN 0.705 nan 8.190 nan 0.000 0.454 92 C N 6.057 125.253 119.300 -0.173 0.000 2.264 92 C HA 0.527 4.986 4.460 -0.001 0.000 0.324 92 C C 0.095 175.045 174.990 -0.066 0.000 1.267 92 C CA -0.788 57.998 59.018 -0.385 0.000 1.618 92 C CB -0.240 27.122 27.740 -0.631 0.000 2.278 92 C HN 0.903 nan 8.230 nan 0.000 0.499 93 E N 1.617 121.771 120.200 -0.076 0.000 2.227 93 E HA 0.405 4.755 4.350 -0.001 0.000 0.282 93 E C -1.308 175.463 176.600 0.285 0.000 1.015 93 E CA -0.096 56.426 56.400 0.203 0.000 0.823 93 E CB 1.133 31.024 29.700 0.319 0.000 1.081 93 E HN 0.637 nan 8.360 nan 0.000 0.396 94 Y N 0.419 120.901 120.300 0.304 0.000 2.446 94 Y HA 0.491 5.041 4.550 -0.000 0.000 0.345 94 Y C -0.079 176.006 175.900 0.308 0.000 0.984 94 Y CA -1.109 57.195 58.100 0.341 0.000 1.058 94 Y CB 2.022 40.568 38.460 0.144 0.000 1.220 94 Y HN 0.520 nan 8.280 nan 0.000 0.455 95 A N 3.265 126.370 122.820 0.475 0.000 2.249 95 A HA 0.303 4.622 4.320 -0.001 0.000 0.314 95 A C -0.640 177.108 177.584 0.274 0.000 1.290 95 A CA -0.728 51.475 52.037 0.276 0.000 0.893 95 A CB 0.065 19.211 19.000 0.244 0.000 1.165 95 A HN 0.908 nan 8.150 nan 0.000 0.530 96 N N 2.213 121.028 118.700 0.192 0.000 2.406 96 N HA 0.254 4.993 4.740 -0.001 0.000 0.251 96 N C 0.588 176.180 175.510 0.136 0.000 1.069 96 N CA 0.408 53.557 53.050 0.165 0.000 0.947 96 N CB 0.577 39.176 38.487 0.188 0.000 1.111 96 N HN 0.681 nan 8.380 nan 0.000 0.497 97 T N -0.469 114.067 114.554 -0.031 0.000 3.144 97 T HA 0.419 4.768 4.350 -0.001 0.000 0.290 97 T C 0.464 174.806 174.700 -0.596 0.000 0.966 97 T CA -0.403 61.618 62.100 -0.132 0.000 0.907 97 T CB 0.729 69.595 68.868 -0.003 0.000 1.152 97 T HN 0.506 nan 8.240 nan 0.000 0.532 98 G N 0.617 108.725 108.800 -1.154 0.000 2.321 98 G HA2 0.371 4.331 3.960 -0.001 0.000 0.296 98 G HA3 0.371 4.331 3.960 -0.001 0.000 0.296 98 G C 0.405 174.846 174.900 -0.765 0.000 1.287 98 G CA 0.009 44.457 45.100 -1.086 0.000 0.846 98 G HN 0.564 nan 8.290 nan 0.000 0.508 99 V N -1.222 118.395 119.914 -0.494 0.000 2.515 99 V HA 0.015 4.134 4.120 -0.001 0.000 0.250 99 V C 1.896 177.696 176.094 -0.489 0.000 1.058 99 V CA 2.404 64.380 62.300 -0.540 0.000 1.064 99 V CB -0.778 30.590 31.823 -0.758 0.000 0.675 99 V HN 0.695 nan 8.190 nan 0.000 0.461 100 W N 1.435 122.696 121.300 -0.065 0.000 2.476 100 W HA 0.002 4.662 4.660 -0.000 0.000 0.281 100 W C 2.908 179.313 176.519 -0.191 0.000 1.230 100 W CA 1.514 58.850 57.345 -0.015 0.000 1.287 100 W CB -0.730 28.812 29.460 0.137 0.000 1.108 100 W HN 0.420 nan 8.180 nan 0.000 0.567 101 T N -1.353 113.219 114.554 0.029 0.000 2.812 101 T HA -0.074 4.276 4.350 -0.001 0.000 0.264 101 T C 1.595 176.213 174.700 -0.137 0.000 1.042 101 T CA 1.078 63.181 62.100 0.004 0.000 1.140 101 T CB -0.364 68.576 68.868 0.121 0.000 0.870 101 T HN 0.053 nan 8.240 nan 0.000 0.445 102 K N 1.077 121.387 120.400 -0.150 0.000 2.063 102 K HA -0.054 4.266 4.320 -0.001 0.000 0.208 102 K C 2.547 179.046 176.600 -0.169 0.000 1.048 102 K CA 1.424 57.637 56.287 -0.123 0.000 0.928 102 K CB -0.117 32.346 32.500 -0.062 0.000 0.713 102 K HN 0.341 nan 8.250 nan 0.000 0.442 103 K N 0.271 120.560 120.400 -0.185 0.000 2.002 103 K HA -0.115 4.204 4.320 -0.001 0.000 0.209 103 K C 2.154 178.534 176.600 -0.366 0.000 1.048 103 K CA 1.338 57.534 56.287 -0.151 0.000 0.930 103 K CB -0.182 32.367 32.500 0.081 0.000 0.714 103 K HN 0.137 nan 8.250 nan 0.000 0.438 104 A N 1.277 123.606 122.820 -0.818 0.000 1.917 104 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 104 A C 2.127 179.371 177.584 -0.567 0.000 1.182 104 A CA 1.601 53.121 52.037 -0.861 0.000 0.633 104 A CB -0.772 17.648 19.000 -0.967 0.000 0.819 104 A HN 0.243 nan 8.150 nan 0.000 0.448 105 I N -0.633 119.585 120.570 -0.586 0.000 2.163 105 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 105 I C 2.590 178.472 176.117 -0.392 0.000 1.085 105 I CA 1.940 62.835 61.300 -0.674 0.000 1.347 105 I CB -0.299 37.432 38.000 -0.448 0.000 1.044 105 I HN 0.378 nan 8.210 nan 0.000 0.408 106 K N 0.778 121.032 120.400 -0.243 0.000 2.063 106 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 106 K C 2.024 178.563 176.600 -0.102 0.000 1.048 106 K CA 1.447 57.653 56.287 -0.135 0.000 0.928 106 K CB 0.046 32.502 32.500 -0.073 0.000 0.713 106 K HN 0.225 nan 8.250 nan 0.000 0.442 107 E N 0.236 120.386 120.200 -0.083 0.000 2.106 107 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 107 E C 1.911 178.497 176.600 -0.024 0.000 0.984 107 E CA 1.100 57.497 56.400 -0.004 0.000 0.806 107 E CB -0.211 29.551 29.700 0.103 0.000 0.750 107 E HN 0.411 nan 8.360 nan 0.000 0.458 108 A N 1.346 124.113 122.820 -0.089 0.000 1.898 108 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 108 A C 2.163 179.713 177.584 -0.057 0.000 1.181 108 A CA 1.459 53.466 52.037 -0.050 0.000 0.620 108 A CB -0.499 18.450 19.000 -0.086 0.000 0.819 108 A HN 0.208 nan 8.150 nan 0.000 0.442 109 Q N -0.446 119.291 119.800 -0.104 0.000 2.096 109 Q HA -0.141 4.199 4.340 -0.001 0.000 0.204 109 Q C 1.992 177.970 176.000 -0.038 0.000 0.982 109 Q CA 1.634 57.393 55.803 -0.072 0.000 0.850 109 Q CB -0.400 28.285 28.738 -0.089 0.000 0.901 109 Q HN 0.737 nan 8.270 nan 0.000 0.422 110 I N 0.519 121.071 120.570 -0.030 0.000 2.248 110 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 110 I C 1.669 177.784 176.117 -0.003 0.000 1.107 110 I CA 1.150 62.444 61.300 -0.011 0.000 1.373 110 I CB -0.132 37.868 38.000 0.000 0.000 1.055 110 I HN 0.192 nan 8.210 nan 0.000 0.418 111 L N 0.543 121.767 121.223 0.002 0.000 2.627 111 L HA 0.171 4.511 4.340 -0.001 0.000 0.233 111 L C 1.435 178.310 176.870 0.008 0.000 1.144 111 L CA 0.369 55.216 54.840 0.010 0.000 0.892 111 L CB -0.460 41.613 42.059 0.024 0.000 1.039 111 L HN 0.454 nan 8.230 nan 0.000 0.442 112 G N 0.155 108.954 108.800 -0.001 0.000 2.198 112 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.260 112 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.260 112 G C 0.261 175.162 174.900 0.002 0.000 1.025 112 G CA 0.171 45.270 45.100 -0.003 0.000 0.769 112 G HN 0.138 nan 8.290 nan 0.000 0.507 113 V N 0.588 120.505 119.914 0.005 0.000 2.715 113 V HA 0.224 4.344 4.120 -0.001 0.000 0.299 113 V C 1.064 177.153 176.094 -0.007 0.000 1.054 113 V CA -0.314 61.994 62.300 0.013 0.000 1.077 113 V CB 1.521 33.371 31.823 0.046 0.000 0.972 113 V HN 0.454 nan 8.190 nan 0.000 0.484 114 N N 4.437 123.131 118.700 -0.010 0.000 2.466 114 N HA 0.064 4.803 4.740 -0.001 0.000 0.263 114 N C -0.660 174.841 175.510 -0.015 0.000 1.178 114 N CA 0.081 53.122 53.050 -0.015 0.000 0.983 114 N CB 0.224 38.703 38.487 -0.014 0.000 1.331 114 N HN 0.389 nan 8.380 nan 0.000 0.500 115 V N 3.651 123.553 119.914 -0.020 0.000 2.461 115 V HA 0.215 4.335 4.120 -0.001 0.000 0.275 115 V C 0.592 176.697 176.094 0.019 0.000 1.047 115 V CA -0.536 61.759 62.300 -0.008 0.000 0.955 115 V CB 0.898 32.644 31.823 -0.129 0.000 0.988 115 V HN 0.454 nan 8.190 nan 0.000 0.471 116 K N 2.927 123.375 120.400 0.081 0.000 2.274 116 K HA 0.463 4.782 4.320 -0.001 0.000 0.262 116 K C -0.503 176.183 176.600 0.143 0.000 0.961 116 K CA -0.403 55.934 56.287 0.084 0.000 0.833 116 K CB 1.334 33.881 32.500 0.078 0.000 1.102 116 K HN 0.693 nan 8.250 nan 0.000 0.436 117 T N 3.986 118.598 114.554 0.097 0.000 2.794 117 T HA 0.080 4.430 4.350 -0.001 0.000 0.304 117 T C 1.214 175.965 174.700 0.086 0.000 0.973 117 T CA -0.574 61.597 62.100 0.118 0.000 0.972 117 T CB 0.693 69.602 68.868 0.069 0.000 0.952 117 T HN 0.531 nan 8.240 nan 0.000 0.509 118 V N 0.692 120.661 119.914 0.092 0.000 3.129 118 V HA 0.637 4.756 4.120 -0.001 0.000 0.259 118 V C 0.714 176.787 176.094 -0.035 0.000 1.116 118 V CA 0.443 62.753 62.300 0.016 0.000 1.127 118 V CB -0.835 30.977 31.823 -0.019 0.000 0.742 118 V HN 0.857 nan 8.190 nan 0.000 0.474 119 A N -0.781 122.028 122.820 -0.018 0.000 2.605 119 A HA 0.795 5.114 4.320 -0.001 0.000 0.294 119 A C -0.653 176.943 177.584 0.020 0.000 1.062 119 A CA 0.241 52.262 52.037 -0.026 0.000 0.682 119 A CB 1.630 20.581 19.000 -0.082 0.000 1.278 119 A HN 0.715 nan 8.150 nan 0.000 0.410 120 S N -0.228 115.479 115.700 0.012 0.000 2.535 120 S HA 0.611 5.081 4.470 -0.001 0.000 0.272 120 S C -0.003 174.582 174.600 -0.025 0.000 1.149 120 S CA 0.445 58.668 58.200 0.038 0.000 0.888 120 S CB 1.888 65.115 63.200 0.044 0.000 1.110 120 S HN 1.429 nan 8.310 nan 0.000 0.463 121 S N 2.119 117.813 115.700 -0.009 0.000 2.539 121 S HA 0.202 4.672 4.470 -0.001 0.000 0.221 121 S C 1.294 175.657 174.600 -0.395 0.000 0.987 121 S CA 0.367 58.460 58.200 -0.178 0.000 0.929 121 S CB -0.152 62.970 63.200 -0.130 0.000 0.832 121 S HN 0.781 nan 8.310 nan 0.000 0.492 122 E N 1.076 120.930 120.200 -0.577 0.000 2.118 122 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 122 E C 1.673 177.876 176.600 -0.663 0.000 0.992 122 E CA 1.288 56.952 56.400 -1.227 0.000 0.804 122 E CB -0.030 29.292 29.700 -0.629 0.000 0.741 122 E HN 0.329 nan 8.360 nan 0.000 0.458 123 E N 0.122 120.121 120.200 -0.335 0.000 2.153 123 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 123 E C 1.409 177.908 176.600 -0.169 0.000 0.988 123 E CA 1.344 57.626 56.400 -0.197 0.000 0.811 123 E CB -0.009 29.627 29.700 -0.107 0.000 0.746 123 E HN 0.232 nan 8.360 nan 0.000 0.466 124 S N -0.445 115.161 115.700 -0.156 0.000 2.573 124 S HA 0.158 4.628 4.470 -0.001 0.000 0.244 124 S C 0.264 174.791 174.600 -0.121 0.000 0.984 124 S CA 0.120 58.270 58.200 -0.083 0.000 1.001 124 S CB -0.274 62.941 63.200 0.026 0.000 0.788 124 S HN 0.248 nan 8.310 nan 0.000 0.456 125 N N 1.113 119.646 118.700 -0.277 0.000 2.735 125 N HA -0.232 4.508 4.740 -0.001 0.000 0.248 125 N C -0.699 174.648 175.510 -0.271 0.000 1.083 125 N CA 0.723 53.607 53.050 -0.276 0.000 0.703 125 N CB -2.554 35.954 38.487 0.036 0.000 1.005 125 N HN 0.585 nan 8.380 nan 0.000 0.550 126 F N -1.992 117.780 119.950 -0.297 0.000 3.027 126 F HA -0.266 4.261 4.527 -0.001 0.000 0.276 126 F C 1.023 176.709 175.800 -0.189 0.000 0.967 126 F CA 1.051 58.788 58.000 -0.437 0.000 0.929 126 F CB -1.897 36.514 39.000 -0.980 0.000 0.873 126 F HN 0.417 nan 8.300 nan 0.000 0.787 127 D N -0.596 119.836 120.400 0.054 0.000 2.340 127 D HA 0.076 4.716 4.640 -0.001 0.000 0.217 127 D C 0.617 176.975 176.300 0.096 0.000 1.081 127 D CA 0.707 54.683 54.000 -0.040 0.000 0.842 127 D CB -0.091 40.498 40.800 -0.352 0.000 0.934 127 D HN 0.616 nan 8.370 nan 0.000 0.511 128 H N -1.804 117.246 119.070 -0.034 0.000 3.014 128 H HA 0.293 4.849 4.556 -0.001 0.000 0.337 128 H C -1.244 174.050 175.328 -0.056 0.000 1.320 128 H CA -1.133 54.886 56.048 -0.048 0.000 1.128 128 H CB 0.199 29.919 29.762 -0.069 0.000 1.862 128 H HN -0.255 nan 8.280 nan 0.000 0.536 129 I N 3.619 124.069 120.570 -0.201 0.000 2.379 129 I HA 0.159 4.328 4.170 -0.001 0.000 0.290 129 I C -1.915 174.062 176.117 -0.234 0.000 1.063 129 I CA -1.993 59.103 61.300 -0.340 0.000 1.351 129 I CB 0.192 37.914 38.000 -0.463 0.000 1.410 129 I HN 0.394 nan 8.210 nan 0.000 0.505 130 P HA 0.133 nan 4.420 nan 0.000 0.277 130 P C -0.204 177.083 177.300 -0.021 0.000 1.276 130 P CA -0.733 62.327 63.100 -0.067 0.000 0.788 130 P CB 0.829 32.480 31.700 -0.081 0.000 1.114 131 R N 0.153 120.663 120.500 0.016 0.000 2.347 131 R HA 0.314 4.653 4.340 -0.001 0.000 0.304 131 R C -1.116 175.160 176.300 -0.039 0.000 1.072 131 R CA -0.263 55.837 56.100 -0.001 0.000 0.980 131 R CB -0.066 30.237 30.300 0.006 0.000 0.986 131 R HN 0.212 nan 8.270 nan 0.000 0.448 132 V N 5.333 125.218 119.914 -0.047 0.000 2.334 132 V HA 0.221 4.341 4.120 -0.001 0.000 0.281 132 V C -0.533 175.441 176.094 -0.199 0.000 1.016 132 V CA -0.607 61.594 62.300 -0.164 0.000 0.832 132 V CB 1.432 33.163 31.823 -0.153 0.000 0.999 132 V HN 0.755 nan 8.190 nan 0.000 0.439 133 E N 4.480 124.543 120.200 -0.227 0.000 2.101 133 E HA 0.421 4.771 4.350 -0.001 0.000 0.260 133 E C -0.945 175.561 176.600 -0.157 0.000 0.897 133 E CA -0.336 55.986 56.400 -0.130 0.000 0.744 133 E CB 1.457 31.128 29.700 -0.048 0.000 1.140 133 E HN 0.419 nan 8.360 nan 0.000 0.419 134 F N 1.203 121.180 119.950 0.044 0.000 2.384 134 F HA 0.133 4.659 4.527 -0.001 0.000 0.338 134 F C 1.558 177.374 175.800 0.026 0.000 1.103 134 F CA -0.569 57.451 58.000 0.034 0.000 1.157 134 F CB 0.842 39.858 39.000 0.028 0.000 1.167 134 F HN 0.145 nan 8.300 nan 0.000 0.529 135 S N 0.556 116.396 115.700 0.235 0.000 2.608 135 S HA 0.139 4.609 4.470 -0.001 0.000 0.261 135 S C 0.348 175.015 174.600 0.110 0.000 1.314 135 S CA -0.687 57.591 58.200 0.130 0.000 0.992 135 S CB 0.862 64.115 63.200 0.089 0.000 0.935 135 S HN 0.587 nan 8.310 nan 0.000 0.564 136 D N 0.131 120.574 120.400 0.071 0.000 2.350 136 D HA 0.117 4.757 4.640 -0.001 0.000 0.213 136 D C 0.138 176.456 176.300 0.031 0.000 1.031 136 D CA 0.335 54.365 54.000 0.050 0.000 0.861 136 D CB -0.136 40.690 40.800 0.044 0.000 0.926 136 D HN 0.553 nan 8.370 nan 0.000 0.520 137 N N 0.285 119.002 118.700 0.029 0.000 2.291 137 N HA 0.196 4.936 4.740 -0.001 0.000 0.244 137 N C 0.143 175.656 175.510 0.006 0.000 1.216 137 N CA -0.134 52.925 53.050 0.016 0.000 0.879 137 N CB 1.356 39.853 38.487 0.016 0.000 1.167 137 N HN -0.042 nan 8.380 nan 0.000 0.515 138 A N 0.480 123.299 122.820 -0.002 0.000 2.272 138 A HA 0.284 4.603 4.320 -0.001 0.000 0.275 138 A C 0.801 178.357 177.584 -0.046 0.000 1.096 138 A CA -0.226 51.792 52.037 -0.032 0.000 0.822 138 A CB 0.757 19.729 19.000 -0.047 0.000 1.088 138 A HN -0.080 nan 8.150 nan 0.000 0.495 139 D N -1.303 119.046 120.400 -0.085 0.000 2.117 139 D HA 0.062 4.702 4.640 -0.001 0.000 0.197 139 D C 0.057 176.373 176.300 0.028 0.000 0.987 139 D CA 2.639 56.609 54.000 -0.049 0.000 0.829 139 D CB -0.160 40.584 40.800 -0.093 0.000 0.961 139 D HN 0.593 nan 8.370 nan 0.000 0.460 140 Y N -2.632 117.630 120.300 -0.064 0.000 2.677 140 Y HA 0.649 5.198 4.550 -0.001 0.000 0.334 140 Y C -1.788 173.958 175.900 -0.257 0.000 1.196 140 Y CA -2.106 55.910 58.100 -0.140 0.000 1.059 140 Y CB 0.862 39.262 38.460 -0.100 0.000 1.315 140 Y HN -0.144 nan 8.280 nan 0.000 0.455 141 A N 1.845 124.542 122.820 -0.206 0.000 2.343 141 A HA 0.668 4.987 4.320 -0.001 0.000 0.316 141 A C -2.325 174.979 177.584 -0.467 0.000 1.104 141 A CA -0.744 50.852 52.037 -0.735 0.000 0.768 141 A CB 0.716 18.549 19.000 -1.945 0.000 1.213 141 A HN 0.891 nan 8.150 nan 0.000 0.456 142 Y N 3.301 123.335 120.300 -0.444 0.000 2.352 142 Y HA 0.687 5.237 4.550 -0.000 0.000 0.339 142 Y C -0.311 175.535 175.900 -0.090 0.000 0.992 142 Y CA -0.800 57.090 58.100 -0.350 0.000 1.100 142 Y CB 1.220 39.218 38.460 -0.770 0.000 1.192 142 Y HN 0.762 nan 8.280 nan 0.000 0.458 143 I N 3.264 123.594 120.570 -0.400 0.000 2.934 143 I HA 0.598 4.768 4.170 -0.001 0.000 0.306 143 I C -1.526 174.344 176.117 -0.411 0.000 1.110 143 I CA -0.984 60.173 61.300 -0.237 0.000 1.019 143 I CB 2.006 39.721 38.000 -0.474 0.000 1.227 143 I HN 0.664 nan 8.210 nan 0.000 0.434 144 C N 3.576 122.845 119.300 -0.053 0.000 2.251 144 C HA 0.423 4.882 4.460 -0.001 0.000 0.323 144 C C 1.836 176.856 174.990 0.049 0.000 1.241 144 C CA 0.118 59.117 59.018 -0.032 0.000 1.601 144 C CB 0.397 28.244 27.740 0.179 0.000 2.251 144 C HN 0.987 nan 8.230 nan 0.000 0.488 145 S N 3.672 119.294 115.700 -0.130 0.000 2.370 145 S HA -0.104 4.366 4.470 -0.001 0.000 0.226 145 S C 0.790 175.571 174.600 0.301 0.000 1.033 145 S CA 1.448 59.682 58.200 0.056 0.000 1.011 145 S CB -0.281 62.912 63.200 -0.012 0.000 0.852 145 S HN 0.900 nan 8.310 nan 0.000 0.457 146 N N 1.042 119.854 118.700 0.186 0.000 2.480 146 N HA 0.162 4.901 4.740 -0.001 0.000 0.289 146 N C -2.125 173.519 175.510 0.223 0.000 1.073 146 N CA -0.368 52.814 53.050 0.220 0.000 0.885 146 N CB 0.912 39.523 38.487 0.207 0.000 1.421 146 N HN 0.247 nan 8.380 nan 0.000 0.503 147 N N 2.681 121.530 118.700 0.247 0.000 2.469 147 N HA 0.100 4.840 4.740 -0.001 0.000 0.239 147 N C 0.760 176.441 175.510 0.284 0.000 1.053 147 N CA -0.118 53.102 53.050 0.284 0.000 0.937 147 N CB 1.324 39.952 38.487 0.235 0.000 1.163 147 N HN 0.515 nan 8.380 nan 0.000 0.509 148 T N 1.336 116.099 114.554 0.348 0.000 2.833 148 T HA -0.019 4.331 4.350 -0.001 0.000 0.269 148 T C 1.950 176.744 174.700 0.156 0.000 1.054 148 T CA 0.873 63.151 62.100 0.296 0.000 1.135 148 T CB 0.246 69.355 68.868 0.402 0.000 0.869 148 T HN 0.452 nan 8.240 nan 0.000 0.466 149 I N -0.730 119.837 120.570 -0.005 0.000 2.400 149 I HA -0.011 4.158 4.170 -0.001 0.000 0.248 149 I C 1.740 177.633 176.117 -0.373 0.000 1.109 149 I CA 1.050 62.151 61.300 -0.331 0.000 1.425 149 I CB -0.102 37.409 38.000 -0.814 0.000 1.094 149 I HN 0.196 nan 8.210 nan 0.000 0.425 150 Y N 0.818 121.123 120.300 0.007 0.000 2.519 150 Y HA 0.221 4.771 4.550 -0.001 0.000 0.287 150 Y C 1.806 177.832 175.900 0.210 0.000 1.128 150 Y CA 0.468 58.613 58.100 0.076 0.000 1.282 150 Y CB -0.326 38.235 38.460 0.169 0.000 1.027 150 Y HN 0.264 nan 8.280 nan 0.000 0.551 151 G N 1.255 110.223 108.800 0.281 0.000 2.182 151 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.248 151 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.248 151 G C 0.089 175.154 174.900 0.276 0.000 1.042 151 G CA 0.366 45.630 45.100 0.274 0.000 0.775 151 G HN 0.479 nan 8.290 nan 0.000 0.501 152 T N -3.167 111.539 114.554 0.253 0.000 2.912 152 T HA 0.778 5.128 4.350 -0.001 0.000 0.288 152 T C -0.616 174.182 174.700 0.164 0.000 1.030 152 T CA -0.323 61.883 62.100 0.176 0.000 1.020 152 T CB 2.832 71.778 68.868 0.129 0.000 1.056 152 T HN 0.692 nan 8.240 nan 0.000 0.480 153 Q N 0.936 120.811 119.800 0.125 0.000 2.295 153 Q HA 0.350 4.690 4.340 -0.001 0.000 0.268 153 Q C -1.774 174.320 176.000 0.156 0.000 1.010 153 Q CA -0.781 55.133 55.803 0.184 0.000 0.856 153 Q CB 1.883 30.742 28.738 0.202 0.000 1.349 153 Q HN 0.800 nan 8.270 nan 0.000 0.412 154 Y N 2.532 122.924 120.300 0.153 0.000 2.620 154 Y HA -0.078 4.471 4.550 -0.001 0.000 0.330 154 Y C 1.391 177.352 175.900 0.101 0.000 1.186 154 Y CA 0.362 58.558 58.100 0.159 0.000 1.467 154 Y CB 0.826 39.460 38.460 0.290 0.000 1.262 154 Y HN 0.626 nan 8.280 nan 0.000 0.550 155 Q N 1.477 121.388 119.800 0.185 0.000 2.204 155 Q HA 0.072 4.412 4.340 -0.001 0.000 0.198 155 Q C -0.250 175.766 176.000 0.027 0.000 0.946 155 Q CA 0.932 56.787 55.803 0.086 0.000 0.859 155 Q CB 0.222 28.996 28.738 0.059 0.000 0.946 155 Q HN 0.640 nan 8.270 nan 0.000 0.474 156 N N -0.226 118.532 118.700 0.096 0.000 2.264 156 N HA 0.217 4.957 4.740 -0.001 0.000 0.288 156 N C -1.328 174.307 175.510 0.208 0.000 1.094 156 N CA -0.457 52.609 53.050 0.027 0.000 0.817 156 N CB 1.527 40.038 38.487 0.040 0.000 1.604 156 N HN -0.081 nan 8.380 nan 0.000 0.473 157 Y N 0.808 121.128 120.300 0.033 0.000 2.304 157 Y HA 0.336 4.886 4.550 -0.001 0.000 0.327 157 Y C -1.498 174.426 175.900 0.040 0.000 1.209 157 Y CA -1.973 56.107 58.100 -0.034 0.000 1.299 157 Y CB -0.374 38.001 38.460 -0.143 0.000 1.249 157 Y HN 0.282 nan 8.280 nan 0.000 0.519 158 P HA 0.113 nan 4.420 nan 0.000 0.269 158 P C -0.912 176.503 177.300 0.192 0.000 1.209 158 P CA -0.181 63.063 63.100 0.241 0.000 0.776 158 P CB 0.544 32.452 31.700 0.345 0.000 0.876 159 K N 1.359 121.851 120.400 0.153 0.000 2.183 159 K HA 0.627 4.947 4.320 -0.001 0.000 0.274 159 K C -0.014 176.662 176.600 0.126 0.000 1.009 159 K CA -0.333 56.021 56.287 0.112 0.000 0.888 159 K CB 1.313 33.861 32.500 0.079 0.000 1.078 159 K HN 0.417 nan 8.250 nan 0.000 0.459 160 T N 0.535 115.147 114.554 0.097 0.000 2.775 160 T HA 0.183 4.532 4.350 -0.001 0.000 0.320 160 T C -0.348 174.380 174.700 0.046 0.000 1.597 160 T CA -0.746 61.411 62.100 0.094 0.000 1.022 160 T CB 1.119 70.074 68.868 0.145 0.000 1.485 160 T HN 0.584 nan 8.240 nan 0.000 0.494 161 K N 0.759 121.183 120.400 0.039 0.000 2.356 161 K HA 0.154 4.473 4.320 -0.001 0.000 0.195 161 K C 0.442 177.045 176.600 0.005 0.000 1.037 161 K CA 0.226 56.526 56.287 0.022 0.000 1.014 161 K CB 0.149 32.664 32.500 0.025 0.000 0.815 161 K HN 0.509 nan 8.250 nan 0.000 0.507 162 T N 3.924 118.474 114.554 -0.007 0.000 2.901 162 T HA 0.105 4.455 4.350 -0.001 0.000 0.301 162 T C -2.560 172.100 174.700 -0.066 0.000 1.012 162 T CA -1.234 60.842 62.100 -0.039 0.000 1.135 162 T CB 0.851 69.675 68.868 -0.072 0.000 0.936 162 T HN -0.070 nan 8.240 nan 0.000 0.539 163 P HA 0.035 nan 4.420 nan 0.000 0.258 163 P C -0.601 176.644 177.300 -0.092 0.000 1.172 163 P CA -0.262 62.819 63.100 -0.031 0.000 0.762 163 P CB 0.202 31.912 31.700 0.017 0.000 0.764 164 L N 6.137 127.290 121.223 -0.117 0.000 2.276 164 L HA 0.324 4.664 4.340 -0.001 0.000 0.286 164 L C -0.462 176.289 176.870 -0.198 0.000 1.061 164 L CA -0.092 54.621 54.840 -0.212 0.000 0.807 164 L CB 0.190 42.131 42.059 -0.196 0.000 1.177 164 L HN 0.189 nan 8.230 nan 0.000 0.429 165 I N 6.487 126.886 120.570 -0.285 0.000 2.354 165 I HA 0.391 4.561 4.170 -0.001 0.000 0.292 165 I C -0.413 175.378 176.117 -0.543 0.000 0.989 165 I CA -0.614 60.490 61.300 -0.327 0.000 1.188 165 I CB 1.445 39.248 38.000 -0.328 0.000 1.342 165 I HN 0.214 nan 8.210 nan 0.000 0.457 166 V N 4.785 124.414 119.914 -0.474 0.000 2.444 166 V HA 0.250 4.369 4.120 -0.001 0.000 0.294 166 V C -0.315 175.293 176.094 -0.810 0.000 1.022 166 V CA -0.658 61.223 62.300 -0.697 0.000 0.850 166 V CB 2.170 33.593 31.823 -0.666 0.000 0.992 166 V HN 0.678 nan 8.190 nan 0.000 0.426 167 D N 4.413 124.291 120.400 -0.870 0.000 2.411 167 D HA 0.463 5.103 4.640 -0.001 0.000 0.225 167 D C 0.535 176.303 176.300 -0.887 0.000 1.156 167 D CA -0.190 53.180 54.000 -1.051 0.000 0.874 167 D CB 1.642 42.157 40.800 -0.474 0.000 1.034 167 D HN 0.638 nan 8.370 nan 0.000 0.502 168 A N 3.099 125.205 122.820 -1.191 0.000 2.545 168 A HA 0.184 4.504 4.320 -0.001 0.000 0.277 168 A C 1.937 179.057 177.584 -0.772 0.000 1.301 168 A CA -0.271 51.210 52.037 -0.927 0.000 0.935 168 A CB -0.042 18.146 19.000 -1.353 0.000 1.093 168 A HN 0.487 nan 8.150 nan 0.000 0.519 169 S N 1.061 116.319 115.700 -0.736 0.000 2.368 169 S HA -0.220 4.250 4.470 -0.001 0.000 0.226 169 S C 2.183 176.662 174.600 -0.202 0.000 1.044 169 S CA 2.232 60.149 58.200 -0.471 0.000 1.062 169 S CB -0.293 62.653 63.200 -0.423 0.000 0.931 169 S HN 0.955 nan 8.310 nan 0.000 0.440 170 S N 1.221 116.843 115.700 -0.129 0.000 2.593 170 S HA 0.035 4.505 4.470 -0.001 0.000 0.217 170 S C 0.482 175.193 174.600 0.185 0.000 0.966 170 S CA 0.554 58.781 58.200 0.046 0.000 0.914 170 S CB -0.136 63.161 63.200 0.162 0.000 0.776 170 S HN 0.651 nan 8.310 nan 0.000 0.523 171 D N -0.474 120.017 120.400 0.151 0.000 2.599 171 D HA 0.221 4.861 4.640 -0.001 0.000 0.249 171 D C -0.343 176.171 176.300 0.356 0.000 1.313 171 D CA -0.861 53.296 54.000 0.262 0.000 0.815 171 D CB -0.713 40.240 40.800 0.254 0.000 1.077 171 D HN 0.150 nan 8.370 nan 0.000 0.492 172 F N 1.319 121.364 119.950 0.159 0.000 2.608 172 F HA 0.158 4.685 4.527 -0.000 0.000 0.380 172 F C 0.531 176.566 175.800 0.392 0.000 1.083 172 F CA -0.629 57.517 58.000 0.244 0.000 1.266 172 F CB -0.358 38.807 39.000 0.275 0.000 1.076 172 F HN 0.019 nan 8.300 nan 0.000 0.574 173 F N 1.696 121.979 119.950 0.555 0.000 3.067 173 F HA -0.307 4.220 4.527 -0.001 0.000 0.279 173 F C 1.421 177.295 175.800 0.124 0.000 0.945 173 F CA 0.974 59.039 58.000 0.108 0.000 0.948 173 F CB -1.999 36.962 39.000 -0.064 0.000 0.898 173 F HN 0.413 nan 8.300 nan 0.000 0.746 174 S N -0.733 115.151 115.700 0.308 0.000 2.520 174 S HA 0.349 4.819 4.470 -0.001 0.000 0.219 174 S C 0.556 175.274 174.600 0.197 0.000 1.028 174 S CA 0.238 58.600 58.200 0.269 0.000 0.921 174 S CB 0.783 64.168 63.200 0.309 0.000 0.844 174 S HN 0.682 nan 8.310 nan 0.000 0.495 175 R N -0.146 120.423 120.500 0.114 0.000 2.728 175 R HA 0.460 4.800 4.340 -0.001 0.000 0.274 175 R C -1.886 174.403 176.300 -0.018 0.000 1.032 175 R CA -1.024 55.054 56.100 -0.037 0.000 0.866 175 R CB 0.611 30.735 30.300 -0.293 0.000 1.263 175 R HN -0.070 nan 8.270 nan 0.000 0.475 176 K N 0.815 121.168 120.400 -0.079 0.000 2.258 176 K HA 0.433 4.753 4.320 -0.001 0.000 0.264 176 K C -0.715 175.845 176.600 -0.067 0.000 1.007 176 K CA -0.411 55.865 56.287 -0.020 0.000 0.941 176 K CB 1.417 33.895 32.500 -0.038 0.000 0.966 176 K HN 0.301 nan 8.250 nan 0.000 0.480 177 V N 1.635 121.519 119.914 -0.049 0.000 2.841 177 V HA 0.063 4.183 4.120 -0.001 0.000 0.310 177 V C -1.061 174.855 176.094 -0.296 0.000 1.090 177 V CA -0.916 61.192 62.300 -0.320 0.000 0.930 177 V CB 2.060 33.477 31.823 -0.678 0.000 1.014 177 V HN 0.749 nan 8.190 nan 0.000 0.425 178 D N 2.425 122.623 120.400 -0.337 0.000 2.380 178 D HA 0.294 4.934 4.640 -0.001 0.000 0.230 178 D C 0.156 176.318 176.300 -0.231 0.000 1.154 178 D CA -0.073 53.818 54.000 -0.182 0.000 0.859 178 D CB 0.542 41.266 40.800 -0.127 0.000 1.045 178 D HN 0.361 nan 8.370 nan 0.000 0.495 179 F N 2.031 121.882 119.950 -0.165 0.000 2.731 179 F HA 0.062 4.589 4.527 -0.001 0.000 0.304 179 F C 2.362 178.153 175.800 -0.015 0.000 1.133 179 F CA -0.179 57.730 58.000 -0.152 0.000 1.380 179 F CB 0.108 38.921 39.000 -0.311 0.000 1.079 179 F HN 0.314 nan 8.300 nan 0.000 0.550 180 S N 0.895 116.656 115.700 0.101 0.000 2.380 180 S HA -0.231 4.239 4.470 -0.001 0.000 0.229 180 S C 1.593 176.249 174.600 0.092 0.000 1.043 180 S CA 1.888 60.141 58.200 0.089 0.000 1.038 180 S CB -0.318 62.910 63.200 0.046 0.000 0.872 180 S HN 0.646 nan 8.310 nan 0.000 0.456 181 N N -0.511 118.234 118.700 0.075 0.000 2.305 181 N HA 0.187 4.927 4.740 -0.001 0.000 0.248 181 N C -0.625 174.917 175.510 0.054 0.000 1.290 181 N CA -0.119 52.965 53.050 0.058 0.000 0.873 181 N CB 0.330 38.835 38.487 0.030 0.000 1.261 181 N HN 0.295 nan 8.380 nan 0.000 0.504 182 I N 1.598 122.230 120.570 0.103 0.000 2.396 182 I HA 0.142 4.312 4.170 -0.001 0.000 0.289 182 I C 1.206 177.465 176.117 0.235 0.000 1.056 182 I CA -0.184 61.182 61.300 0.111 0.000 1.365 182 I CB 1.456 39.485 38.000 0.049 0.000 1.407 182 I HN 0.195 nan 8.210 nan 0.000 0.509 183 A N 7.308 130.199 122.820 0.118 0.000 2.063 183 A HA 0.352 4.672 4.320 -0.001 0.000 0.211 183 A C 0.443 178.100 177.584 0.122 0.000 1.177 183 A CA 0.456 52.547 52.037 0.090 0.000 0.759 183 A CB 0.410 19.410 19.000 0.000 0.000 0.857 183 A HN 0.622 nan 8.150 nan 0.000 0.468 184 L N -1.385 119.910 121.223 0.120 0.000 2.565 184 L HA 0.626 4.965 4.340 -0.001 0.000 0.261 184 L C -2.125 174.871 176.870 0.210 0.000 0.932 184 L CA -0.748 54.169 54.840 0.128 0.000 0.878 184 L CB 2.056 44.071 42.059 -0.072 0.000 1.333 184 L HN 0.171 nan 8.230 nan 0.000 0.409 185 F N 6.045 126.093 119.950 0.162 0.000 2.539 185 F HA 0.635 5.162 4.527 -0.001 0.000 0.328 185 F C -1.250 174.701 175.800 0.252 0.000 1.148 185 F CA -0.376 57.694 58.000 0.117 0.000 0.940 185 F CB 1.149 40.234 39.000 0.142 0.000 1.194 185 F HN 0.444 nan 8.300 nan 0.000 0.438 186 Y N 3.032 123.033 120.300 -0.498 0.000 2.644 186 Y HA 0.969 5.519 4.550 -0.001 0.000 0.338 186 Y C -0.932 174.397 175.900 -0.953 0.000 1.119 186 Y CA -1.482 56.370 58.100 -0.414 0.000 1.060 186 Y CB 1.927 40.265 38.460 -0.204 0.000 1.294 186 Y HN 0.774 nan 8.280 nan 0.000 0.472 187 G N -0.089 108.282 108.800 -0.715 0.000 2.759 187 G HA2 0.473 4.433 3.960 -0.001 0.000 0.297 187 G HA3 0.473 4.433 3.960 -0.001 0.000 0.297 187 G C -0.774 174.145 174.900 0.031 0.000 1.434 187 G CA -0.438 44.211 45.100 -0.753 0.000 0.980 187 G HN 1.108 nan 8.290 nan 0.000 0.531 188 G N -0.248 108.522 108.800 -0.050 0.000 2.265 188 G HA2 0.362 4.321 3.960 -0.001 0.000 0.240 188 G HA3 0.362 4.321 3.960 -0.001 0.000 0.240 188 G C 0.919 175.908 174.900 0.149 0.000 1.270 188 G CA 0.041 45.152 45.100 0.017 0.000 0.901 188 G HN 0.802 nan 8.290 nan 0.000 0.507 189 V N 2.423 122.446 119.914 0.182 0.000 3.052 189 V HA -0.066 4.053 4.120 -0.001 0.000 0.254 189 V C 2.630 178.805 176.094 0.134 0.000 1.100 189 V CA 1.645 64.114 62.300 0.281 0.000 1.112 189 V CB 0.112 32.079 31.823 0.241 0.000 0.738 189 V HN 0.883 nan 8.190 nan 0.000 0.469 190 Q N -0.213 119.611 119.800 0.040 0.000 2.515 190 Q HA -0.120 4.220 4.340 -0.001 0.000 0.214 190 Q C 1.373 177.312 176.000 -0.102 0.000 0.971 190 Q CA 0.899 56.689 55.803 -0.022 0.000 0.952 190 Q CB 0.006 28.735 28.738 -0.015 0.000 0.999 190 Q HN 0.399 nan 8.270 nan 0.000 0.524 191 K N 0.892 121.194 120.400 -0.163 0.000 2.054 191 K HA 0.126 4.446 4.320 -0.001 0.000 0.207 191 K C 1.402 177.678 176.600 -0.541 0.000 1.031 191 K CA 1.162 57.146 56.287 -0.505 0.000 0.952 191 K CB 0.254 32.433 32.500 -0.534 0.000 0.775 191 K HN 0.115 nan 8.250 nan 0.000 0.447 192 N N -0.931 117.654 118.700 -0.192 0.000 2.197 192 N HA 0.179 4.918 4.740 -0.001 0.000 0.201 192 N C -0.502 174.999 175.510 -0.015 0.000 1.148 192 N CA 0.284 53.313 53.050 -0.034 0.000 0.883 192 N CB 1.514 40.100 38.487 0.165 0.000 1.012 192 N HN 0.089 nan 8.380 nan 0.000 0.507 193 A N -0.127 122.696 122.820 0.005 0.000 2.793 193 A HA 0.687 5.007 4.320 -0.001 0.000 0.301 193 A C 1.002 178.525 177.584 -0.101 0.000 1.172 193 A CA 0.175 52.129 52.037 -0.138 0.000 0.973 193 A CB -0.168 18.831 19.000 -0.001 0.000 1.164 193 A HN 0.250 nan 8.150 nan 0.000 0.542 194 G N 0.122 108.849 108.800 -0.123 0.000 2.659 194 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.214 194 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.214 194 G C -0.098 174.769 174.900 -0.055 0.000 1.191 194 G CA -0.103 44.930 45.100 -0.111 0.000 1.141 194 G HN 1.504 nan 8.290 nan 0.000 0.581 195 I N -0.532 120.023 120.570 -0.025 0.000 3.023 195 I HA 0.825 4.994 4.170 -0.001 0.000 0.312 195 I C 0.634 176.760 176.117 0.015 0.000 1.056 195 I CA -0.198 61.101 61.300 -0.001 0.000 1.033 195 I CB 2.214 40.227 38.000 0.023 0.000 1.233 195 I HN 1.106 nan 8.210 nan 0.000 0.462 196 S N 1.850 117.562 115.700 0.020 0.000 2.585 196 S HA 0.595 5.065 4.470 -0.001 0.000 0.273 196 S C 0.851 175.461 174.600 0.017 0.000 1.339 196 S CA 0.142 58.350 58.200 0.014 0.000 1.028 196 S CB 0.801 64.008 63.200 0.012 0.000 0.906 196 S HN 1.987 nan 8.310 nan 0.000 0.528 197 G N -0.115 108.688 108.800 0.004 0.000 2.184 197 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.206 197 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.206 197 G C -0.573 174.322 174.900 -0.008 0.000 0.995 197 G CA 0.037 45.138 45.100 0.001 0.000 0.651 197 G HN 1.156 nan 8.290 nan 0.000 0.511 198 L N 1.859 123.074 121.223 -0.012 0.000 2.408 198 L HA 0.879 5.219 4.340 -0.001 0.000 0.268 198 L C -0.091 176.780 176.870 0.002 0.000 0.986 198 L CA -0.415 54.403 54.840 -0.037 0.000 0.820 198 L CB 2.267 44.261 42.059 -0.108 0.000 1.303 198 L HN 0.767 nan 8.230 nan 0.000 0.411 199 S N 3.457 119.169 115.700 0.020 0.000 2.532 199 S HA 0.576 5.045 4.470 -0.001 0.000 0.299 199 S C -0.724 173.961 174.600 0.141 0.000 1.105 199 S CA -0.704 57.555 58.200 0.099 0.000 1.018 199 S CB 1.202 64.444 63.200 0.071 0.000 1.021 199 S HN 0.905 nan 8.310 nan 0.000 0.483 200 C N 5.045 124.511 119.300 0.278 0.000 2.264 200 C HA 0.751 5.211 4.460 -0.001 0.000 0.324 200 C C -0.798 174.316 174.990 0.206 0.000 1.267 200 C CA -0.625 58.536 59.018 0.239 0.000 1.618 200 C CB -1.705 26.219 27.740 0.307 0.000 2.278 200 C HN 0.831 nan 8.230 nan 0.000 0.499 201 I N 6.853 127.400 120.570 -0.039 0.000 2.362 201 I HA 0.422 4.592 4.170 -0.001 0.000 0.289 201 I C -0.368 175.631 176.117 -0.197 0.000 0.994 201 I CA -0.147 61.129 61.300 -0.041 0.000 1.158 201 I CB 0.923 38.864 38.000 -0.099 0.000 1.315 201 I HN 0.484 nan 8.210 nan 0.000 0.451 202 F N 7.286 127.357 119.950 0.201 0.000 2.404 202 F HA 0.517 5.043 4.527 -0.001 0.000 0.358 202 F C 0.233 176.137 175.800 0.172 0.000 1.120 202 F CA -0.421 57.676 58.000 0.161 0.000 1.144 202 F CB 0.795 39.870 39.000 0.126 0.000 1.133 202 F HN 0.257 nan 8.300 nan 0.000 0.495 203 I N 4.296 125.028 120.570 0.270 0.000 2.447 203 I HA 0.406 4.575 4.170 -0.001 0.000 0.287 203 I C -0.316 175.840 176.117 0.066 0.000 1.023 203 I CA -0.814 60.543 61.300 0.095 0.000 1.083 203 I CB 0.985 38.876 38.000 -0.181 0.000 1.245 203 I HN 0.548 nan 8.210 nan 0.000 0.434 204 R N 5.721 126.180 120.500 -0.068 0.000 2.543 204 R HA 0.172 4.512 4.340 -0.001 0.000 0.277 204 R C 0.924 177.085 176.300 -0.231 0.000 1.074 204 R CA -0.388 55.453 56.100 -0.431 0.000 1.076 204 R CB 0.840 30.852 30.300 -0.480 0.000 0.993 204 R HN 0.577 nan 8.270 nan 0.000 0.459 205 K N 1.919 122.180 120.400 -0.232 0.000 2.113 205 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 205 K C 0.501 177.049 176.600 -0.086 0.000 1.047 205 K CA 1.356 57.570 56.287 -0.122 0.000 0.928 205 K CB -0.436 32.002 32.500 -0.104 0.000 0.716 205 K HN 0.729 nan 8.250 nan 0.000 0.446 209 E N 1.519 121.726 120.200 0.011 0.000 2.072 209 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 209 E C 1.920 178.534 176.600 0.022 0.000 0.985 209 E CA 1.234 57.641 56.400 0.011 0.000 0.801 209 E CB 0.071 29.772 29.700 0.002 0.000 0.750 209 E HN 0.388 nan 8.360 nan 0.000 0.452 210 R N 0.167 120.686 120.500 0.032 0.000 2.096 210 R HA -0.041 4.298 4.340 -0.001 0.000 0.235 210 R C 2.520 178.849 176.300 0.048 0.000 1.127 210 R CA 1.297 57.423 56.100 0.044 0.000 0.968 210 R CB -0.158 30.178 30.300 0.061 0.000 0.861 210 R HN -0.011 nan 8.270 nan 0.000 0.440 211 S N 0.855 116.592 115.700 0.062 0.000 2.383 211 S HA -0.134 4.336 4.470 -0.001 0.000 0.227 211 S C 1.732 176.346 174.600 0.023 0.000 1.026 211 S CA 1.010 59.243 58.200 0.055 0.000 0.981 211 S CB -0.067 63.189 63.200 0.094 0.000 0.818 211 S HN 0.313 nan 8.310 nan 0.000 0.472 212 K N 1.465 121.878 120.400 0.022 0.000 2.160 212 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 212 K C 0.863 177.466 176.600 0.004 0.000 1.047 212 K CA 1.673 57.965 56.287 0.009 0.000 0.930 212 K CB -0.204 32.302 32.500 0.010 0.000 0.720 212 K HN 0.360 nan 8.250 nan 0.000 0.450 213 N N 0.042 118.748 118.700 0.009 0.000 2.336 213 N HA 0.005 4.744 4.740 -0.001 0.000 0.189 213 N C -0.711 174.802 175.510 0.004 0.000 1.113 213 N CA -0.043 53.011 53.050 0.007 0.000 0.858 213 N CB 0.468 38.961 38.487 0.011 0.000 0.970 213 N HN -0.041 nan 8.380 nan 0.000 0.471 214 K N 1.232 121.633 120.400 0.002 0.000 2.205 214 K HA 0.199 4.519 4.320 -0.001 0.000 0.279 214 K C -0.101 176.488 176.600 -0.017 0.000 1.027 214 K CA -0.123 56.161 56.287 -0.005 0.000 0.932 214 K CB 1.039 33.534 32.500 -0.008 0.000 1.032 214 K HN 0.025 nan 8.250 nan 0.000 0.466 215 Q N 3.428 123.218 119.800 -0.016 0.000 2.569 215 Q HA 0.347 4.686 4.340 -0.001 0.000 0.226 215 Q C 0.072 176.056 176.000 -0.027 0.000 1.136 215 Q CA -0.186 55.605 55.803 -0.021 0.000 0.947 215 Q CB -0.079 28.651 28.738 -0.013 0.000 1.218 215 Q HN 0.580 nan 8.270 nan 0.000 0.547 216 I N -1.734 118.810 120.570 -0.043 0.000 3.095 216 I HA 0.674 4.844 4.170 -0.001 0.000 0.310 216 I C -2.489 173.587 176.117 -0.068 0.000 1.196 216 I CA -3.008 58.261 61.300 -0.052 0.000 0.985 216 I CB 1.711 39.673 38.000 -0.063 0.000 1.250 216 I HN 0.041 nan 8.210 nan 0.000 0.446 217 P HA 0.148 nan 4.420 nan 0.000 0.265 217 P C -0.121 177.105 177.300 -0.124 0.000 1.193 217 P CA 0.217 63.277 63.100 -0.065 0.000 0.765 217 P CB 0.550 32.227 31.700 -0.039 0.000 0.823 221 N N 0.149 118.759 118.700 -0.151 0.000 2.469 221 N HA 0.195 4.934 4.740 -0.001 0.000 0.253 221 N C 0.537 176.039 175.510 -0.014 0.000 0.970 221 N CA -0.233 52.725 53.050 -0.154 0.000 0.940 221 N CB 1.033 39.427 38.487 -0.156 0.000 1.128 221 N HN -0.002 nan 8.380 nan 0.000 0.503 222 Y N 2.338 122.663 120.300 0.041 0.000 2.165 222 Y HA -0.199 4.351 4.550 -0.001 0.000 0.286 222 Y C 2.005 177.933 175.900 0.046 0.000 1.155 222 Y CA 0.880 59.013 58.100 0.055 0.000 1.164 222 Y CB -0.272 38.187 38.460 -0.001 0.000 0.978 222 Y HN 0.530 nan 8.280 nan 0.000 0.513 223 L N -0.468 120.847 121.223 0.152 0.000 2.046 223 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 223 L C 2.202 179.077 176.870 0.008 0.000 1.077 223 L CA 2.154 57.035 54.840 0.068 0.000 0.747 223 L CB -1.252 40.827 42.059 0.033 0.000 0.896 223 L HN 0.166 nan 8.230 nan 0.000 0.432 224 T N -0.960 113.540 114.554 -0.090 0.000 2.665 224 T HA -0.232 4.117 4.350 -0.001 0.000 0.268 224 T C 1.768 176.334 174.700 -0.223 0.000 1.035 224 T CA 1.899 63.843 62.100 -0.261 0.000 1.151 224 T CB -0.414 68.111 68.868 -0.572 0.000 0.862 224 T HN 0.519 nan 8.240 nan 0.000 0.438 225 H N 0.418 119.467 119.070 -0.034 0.000 2.363 225 H HA 0.163 4.718 4.556 -0.001 0.000 0.301 225 H C 2.641 178.017 175.328 0.080 0.000 1.074 225 H CA 1.267 57.348 56.048 0.055 0.000 1.354 225 H CB -0.480 29.325 29.762 0.071 0.000 1.397 225 H HN 0.405 nan 8.280 nan 0.000 0.516 226 A N 1.278 124.203 122.820 0.176 0.000 1.877 226 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 226 A C 2.297 179.948 177.584 0.111 0.000 1.186 226 A CA 1.768 53.876 52.037 0.120 0.000 0.620 226 A CB -0.529 18.521 19.000 0.084 0.000 0.822 226 A HN 0.405 nan 8.150 nan 0.000 0.443 227 E N -0.253 119.998 120.200 0.084 0.000 2.160 227 E HA -0.132 4.218 4.350 -0.001 0.000 0.195 227 E C 0.793 177.459 176.600 0.109 0.000 0.991 227 E CA 1.100 57.546 56.400 0.075 0.000 0.810 227 E CB -0.045 29.680 29.700 0.042 0.000 0.742 227 E HN 0.588 nan 8.360 nan 0.000 0.466 228 N N 0.486 119.267 118.700 0.136 0.000 2.251 228 N HA 0.011 4.751 4.740 -0.001 0.000 0.217 228 N C -0.687 174.960 175.510 0.228 0.000 1.124 228 N CA 0.110 53.269 53.050 0.181 0.000 0.843 228 N CB 0.889 39.510 38.487 0.222 0.000 1.024 228 N HN 0.060 nan 8.380 nan 0.000 0.501 229 Q N 0.029 119.974 119.800 0.242 0.000 2.451 229 Q HA -0.189 4.151 4.340 -0.001 0.000 0.305 229 Q C -0.345 175.844 176.000 0.315 0.000 1.345 229 Q CA 0.480 56.476 55.803 0.322 0.000 0.854 229 Q CB -2.055 27.007 28.738 0.541 0.000 1.162 229 Q HN 0.200 nan 8.270 nan 0.000 0.440 230 S N -1.744 114.128 115.700 0.287 0.000 3.533 230 S HA -0.227 4.243 4.470 -0.001 0.000 0.347 230 S C 0.318 175.103 174.600 0.308 0.000 1.101 230 S CA 1.259 59.666 58.200 0.344 0.000 1.009 230 S CB -0.864 62.526 63.200 0.315 0.000 0.916 230 S HN 0.562 nan 8.310 nan 0.000 0.496 231 L N -0.938 120.426 121.223 0.235 0.000 3.431 231 L HA 0.352 4.691 4.340 -0.001 0.000 0.316 231 L C 1.231 178.205 176.870 0.173 0.000 1.305 231 L CA -0.274 54.658 54.840 0.154 0.000 0.995 231 L CB 0.003 42.125 42.059 0.105 0.000 1.411 231 L HN 0.332 nan 8.230 nan 0.000 0.610 232 F N 2.180 122.164 119.950 0.056 0.000 2.126 232 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 232 F C 1.446 177.245 175.800 -0.001 0.000 1.096 232 F CA 1.359 59.349 58.000 -0.017 0.000 1.255 232 F CB 0.235 39.130 39.000 -0.175 0.000 0.997 232 F HN 0.438 nan 8.300 nan 0.000 0.479 233 N N -1.251 117.405 118.700 -0.074 0.000 3.091 233 N HA 0.135 4.875 4.740 -0.001 0.000 0.329 233 N C -1.013 174.339 175.510 -0.262 0.000 1.430 233 N CA -0.341 52.590 53.050 -0.198 0.000 0.755 233 N CB 0.207 38.616 38.487 -0.130 0.000 1.626 233 N HN -0.127 nan 8.380 nan 0.000 0.614 234 T N 2.506 116.819 114.554 -0.403 0.000 2.765 234 T HA 0.196 4.545 4.350 -0.001 0.000 0.284 234 T C -2.029 172.429 174.700 -0.403 0.000 0.946 234 T CA -0.412 61.245 62.100 -0.737 0.000 1.185 234 T CB 0.042 68.646 68.868 -0.440 0.000 0.887 234 T HN 0.445 nan 8.240 nan 0.000 0.532 235 P HA 0.279 nan 4.420 nan 0.000 0.276 235 P C -2.805 174.424 177.300 -0.118 0.000 1.261 235 P CA -2.062 60.969 63.100 -0.115 0.000 0.800 235 P CB -0.007 31.723 31.700 0.049 0.000 1.066 236 P HA 0.058 nan 4.420 nan 0.000 0.273 236 P C 1.083 178.418 177.300 0.060 0.000 1.428 236 P CA 0.062 63.160 63.100 -0.003 0.000 0.995 236 P CB -0.224 31.485 31.700 0.013 0.000 1.286 237 T N 0.071 114.633 114.554 0.014 0.000 2.857 237 T HA -0.167 4.182 4.350 -0.001 0.000 0.266 237 T C 1.452 176.343 174.700 0.318 0.000 1.048 237 T CA 0.666 62.847 62.100 0.135 0.000 1.139 237 T CB -0.912 67.828 68.868 -0.214 0.000 0.874 237 T HN 0.069 nan 8.240 nan 0.000 0.455 238 F N 3.005 122.991 119.950 0.059 0.000 2.051 238 F HA 0.167 4.693 4.527 -0.001 0.000 0.296 238 F C 2.785 178.675 175.800 0.150 0.000 1.122 238 F CA 0.720 58.767 58.000 0.079 0.000 1.201 238 F CB -1.167 37.844 39.000 0.019 0.000 0.978 238 F HN 0.262 nan 8.300 nan 0.000 0.472 239 A N 0.528 123.394 122.820 0.077 0.000 1.927 239 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 239 A C 2.347 179.859 177.584 -0.119 0.000 1.185 239 A CA 2.295 54.302 52.037 -0.051 0.000 0.639 239 A CB -1.365 17.631 19.000 -0.007 0.000 0.820 239 A HN 0.525 nan 8.150 nan 0.000 0.451 240 I N -2.245 118.280 120.570 -0.074 0.000 2.546 240 I HA -0.080 4.089 4.170 -0.001 0.000 0.255 240 I C 1.556 177.599 176.117 -0.124 0.000 1.163 240 I CA 0.365 61.537 61.300 -0.213 0.000 1.457 240 I CB -0.287 37.659 38.000 -0.090 0.000 1.092 240 I HN 0.587 nan 8.210 nan 0.000 0.434 244 N N 1.445 120.059 118.700 -0.144 0.000 2.104 244 N HA -0.114 4.625 4.740 -0.001 0.000 0.190 244 N C 1.701 177.049 175.510 -0.271 0.000 1.024 244 N CA 2.398 55.340 53.050 -0.181 0.000 0.853 244 N CB -0.272 38.131 38.487 -0.140 0.000 1.008 244 N HN 0.503 nan 8.380 nan 0.000 0.424 245 L N 0.102 121.103 121.223 -0.370 0.000 2.131 245 L HA -0.058 4.281 4.340 -0.001 0.000 0.210 245 L C 1.286 178.004 176.870 -0.252 0.000 1.092 245 L CA 0.678 55.325 54.840 -0.322 0.000 0.759 245 L CB -0.473 41.334 42.059 -0.421 0.000 0.903 245 L HN 0.287 nan 8.230 nan 0.000 0.435 249 W N 2.924 124.109 121.300 -0.191 0.000 2.363 249 W HA 0.071 4.731 4.660 -0.001 0.000 0.296 249 W C 1.771 178.204 176.519 -0.144 0.000 1.212 249 W CA 1.468 58.718 57.345 -0.157 0.000 1.260 249 W CB -0.285 29.075 29.460 -0.166 0.000 1.131 249 W HN -0.069 nan 8.180 nan 0.000 0.530 250 L N 0.015 121.174 121.223 -0.108 0.000 2.027 250 L HA -0.227 4.112 4.340 -0.001 0.000 0.206 250 L C 2.526 179.242 176.870 -0.256 0.000 1.074 250 L CA 1.271 55.953 54.840 -0.263 0.000 0.745 250 L CB -1.064 40.897 42.059 -0.163 0.000 0.898 250 L HN 0.029 nan 8.230 nan 0.000 0.433 251 L N -0.169 120.948 121.223 -0.178 0.000 2.012 251 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 251 L C 2.245 179.017 176.870 -0.162 0.000 1.073 251 L CA 1.226 55.981 54.840 -0.142 0.000 0.748 251 L CB -0.773 41.227 42.059 -0.098 0.000 0.891 251 L HN 0.357 nan 8.230 nan 0.000 0.431 252 N N -0.138 118.452 118.700 -0.184 0.000 2.443 252 N HA -0.187 4.553 4.740 -0.001 0.000 0.184 252 N C 1.680 177.048 175.510 -0.237 0.000 1.037 252 N CA 0.972 53.912 53.050 -0.183 0.000 0.896 252 N CB -0.149 38.246 38.487 -0.152 0.000 0.959 252 N HN 0.544 nan 8.380 nan 0.000 0.442 253 Q N -0.897 118.704 119.800 -0.332 0.000 2.425 253 Q HA 0.168 4.507 4.340 -0.001 0.000 0.204 253 Q C 0.639 176.513 176.000 -0.210 0.000 0.933 253 Q CA 0.399 56.004 55.803 -0.329 0.000 0.939 253 Q CB 0.544 28.985 28.738 -0.494 0.000 1.044 253 Q HN 0.440 nan 8.270 nan 0.000 0.513 254 G N -0.546 108.153 108.800 -0.168 0.000 2.168 254 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.197 254 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.197 254 G C 0.424 175.263 174.900 -0.102 0.000 0.997 254 G CA -0.315 44.716 45.100 -0.115 0.000 0.658 254 G HN 0.719 nan 8.290 nan 0.000 0.513 255 G N -1.053 107.672 108.800 -0.125 0.000 2.725 255 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.220 255 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.220 255 G C 0.866 175.715 174.900 -0.084 0.000 1.357 255 G CA -0.044 44.993 45.100 -0.104 0.000 0.866 255 G HN 1.063 nan 8.290 nan 0.000 0.548 256 L N -0.166 121.012 121.223 -0.077 0.000 2.141 256 L HA -0.026 4.314 4.340 -0.001 0.000 0.209 256 L C 2.565 179.445 176.870 0.016 0.000 1.094 256 L CA 1.686 56.496 54.840 -0.050 0.000 0.763 256 L CB -0.489 41.501 42.059 -0.116 0.000 0.908 256 L HN 0.572 nan 8.230 nan 0.000 0.437 257 D N 0.289 120.695 120.400 0.010 0.000 2.117 257 D HA -0.197 4.443 4.640 -0.001 0.000 0.197 257 D C 2.118 178.450 176.300 0.053 0.000 0.987 257 D CA 1.180 55.213 54.000 0.056 0.000 0.829 257 D CB 0.077 40.892 40.800 0.026 0.000 0.961 257 D HN 0.032 nan 8.370 nan 0.000 0.460 258 K N 0.809 121.208 120.400 -0.002 0.000 2.057 258 K HA -0.061 4.259 4.320 -0.001 0.000 0.207 258 K C 1.978 178.567 176.600 -0.018 0.000 1.049 258 K CA 0.658 56.929 56.287 -0.027 0.000 0.931 258 K CB -0.642 31.818 32.500 -0.067 0.000 0.714 258 K HN -0.049 nan 8.250 nan 0.000 0.440 259 V N 0.521 120.428 119.914 -0.011 0.000 2.295 259 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 259 V C 2.318 178.473 176.094 0.101 0.000 1.049 259 V CA 2.328 64.638 62.300 0.018 0.000 1.024 259 V CB -0.698 31.136 31.823 0.018 0.000 0.648 259 V HN 0.527 nan 8.190 nan 0.000 0.447 260 H N 0.558 119.643 119.070 0.025 0.000 2.387 260 H HA -0.188 4.367 4.556 -0.001 0.000 0.299 260 H C 2.305 177.658 175.328 0.043 0.000 1.090 260 H CA 2.219 58.296 56.048 0.048 0.000 1.332 260 H CB -0.084 29.701 29.762 0.039 0.000 1.386 260 H HN 0.632 nan 8.280 nan 0.000 0.516 261 E N 0.420 120.555 120.200 -0.109 0.000 2.107 261 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 261 E C 1.845 178.387 176.600 -0.096 0.000 0.982 261 E CA 0.885 57.188 56.400 -0.162 0.000 0.809 261 E CB 0.013 29.670 29.700 -0.073 0.000 0.756 261 E HN 0.459 nan 8.360 nan 0.000 0.459 262 K N 0.336 120.711 120.400 -0.041 0.000 2.097 262 K HA -0.080 4.240 4.320 -0.001 0.000 0.206 262 K C 1.996 178.604 176.600 0.012 0.000 1.049 262 K CA 1.398 57.679 56.287 -0.009 0.000 0.933 262 K CB -0.020 32.483 32.500 0.004 0.000 0.717 262 K HN 0.122 nan 8.250 nan 0.000 0.442 263 N N 0.302 119.018 118.700 0.025 0.000 2.188 263 N HA -0.082 4.657 4.740 -0.001 0.000 0.184 263 N C 1.696 177.223 175.510 0.028 0.000 1.018 263 N CA 1.077 54.167 53.050 0.067 0.000 0.858 263 N CB -0.222 38.356 38.487 0.152 0.000 0.989 263 N HN 0.013 nan 8.380 nan 0.000 0.426 264 S N 1.207 116.858 115.700 -0.082 0.000 2.356 264 S HA -0.117 4.353 4.470 -0.001 0.000 0.223 264 S C 1.872 176.469 174.600 -0.004 0.000 1.032 264 S CA 0.807 58.966 58.200 -0.068 0.000 1.005 264 S CB -0.195 62.893 63.200 -0.187 0.000 0.867 264 S HN 0.371 nan 8.310 nan 0.000 0.449 265 Q N 0.843 120.633 119.800 -0.017 0.000 2.045 265 Q HA -0.215 4.124 4.340 -0.001 0.000 0.206 265 Q C 2.189 178.207 176.000 0.029 0.000 0.991 265 Q CA 1.630 57.438 55.803 0.007 0.000 0.851 265 Q CB -0.163 28.577 28.738 0.003 0.000 0.911 265 Q HN 0.456 nan 8.270 nan 0.000 0.418 266 K N -0.140 120.283 120.400 0.037 0.000 2.002 266 K HA -0.147 4.172 4.320 -0.001 0.000 0.209 266 K C 2.027 178.646 176.600 0.033 0.000 1.048 266 K CA 1.334 57.648 56.287 0.044 0.000 0.930 266 K CB -0.269 32.269 32.500 0.063 0.000 0.714 266 K HN 0.187 nan 8.250 nan 0.000 0.438 267 A N 1.063 123.919 122.820 0.061 0.000 1.902 267 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 267 A C 1.419 179.097 177.584 0.157 0.000 1.181 267 A CA 1.523 53.609 52.037 0.082 0.000 0.623 267 A CB -0.910 18.229 19.000 0.231 0.000 0.818 267 A HN 0.307 nan 8.150 nan 0.000 0.443 271 Y N 1.563 121.825 120.300 -0.062 0.000 2.274 271 Y HA -0.188 4.362 4.550 -0.001 0.000 0.290 271 Y C 2.304 178.178 175.900 -0.043 0.000 1.145 271 Y CA 1.973 60.039 58.100 -0.056 0.000 1.203 271 Y CB -0.185 38.266 38.460 -0.015 0.000 0.984 271 Y HN 0.249 nan 8.280 nan 0.000 0.533 272 E N -1.263 119.004 120.200 0.111 0.000 2.077 272 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 272 E C 2.363 178.985 176.600 0.035 0.000 0.989 272 E CA 1.374 57.814 56.400 0.066 0.000 0.800 272 E CB -0.472 29.259 29.700 0.050 0.000 0.746 272 E HN 0.450 nan 8.360 nan 0.000 0.452 273 C N 0.509 119.802 119.300 -0.012 0.000 2.413 273 C HA -0.149 4.311 4.460 -0.001 0.000 0.276 273 C C 2.529 177.516 174.990 -0.004 0.000 1.248 273 C CA 0.657 59.661 59.018 -0.023 0.000 1.742 273 C CB -0.862 26.823 27.740 -0.091 0.000 2.017 273 C HN 0.356 nan 8.230 nan 0.000 0.481 274 I N 0.712 121.237 120.570 -0.076 0.000 2.202 274 I HA -0.141 4.029 4.170 -0.001 0.000 0.242 274 I C 2.178 178.355 176.117 0.100 0.000 1.091 274 I CA 1.848 63.133 61.300 -0.024 0.000 1.368 274 I CB -0.521 37.405 38.000 -0.123 0.000 1.058 274 I HN 0.297 nan 8.210 nan 0.000 0.410 275 D N 0.687 121.140 120.400 0.088 0.000 2.178 275 D HA -0.082 4.558 4.640 -0.001 0.000 0.202 275 D C 1.935 178.285 176.300 0.082 0.000 0.974 275 D CA 1.221 55.273 54.000 0.087 0.000 0.841 275 D CB -0.113 40.733 40.800 0.076 0.000 0.953 275 D HN 0.310 nan 8.370 nan 0.000 0.478 276 L N 0.922 122.194 121.223 0.081 0.000 2.627 276 L HA 0.075 4.415 4.340 -0.001 0.000 0.232 276 L C 1.540 178.467 176.870 0.095 0.000 1.150 276 L CA 0.051 54.935 54.840 0.073 0.000 0.917 276 L CB -0.142 41.951 42.059 0.057 0.000 1.104 276 L HN -0.046 nan 8.230 nan 0.000 0.445 277 S N -1.418 114.366 115.700 0.141 0.000 2.671 277 S HA -0.043 4.426 4.470 -0.001 0.000 0.220 277 S C 1.035 175.718 174.600 0.139 0.000 0.951 277 S CA -0.116 58.194 58.200 0.183 0.000 0.932 277 S CB -0.479 62.938 63.200 0.362 0.000 0.777 277 S HN 0.565 nan 8.310 nan 0.000 0.508 278 N N 1.138 119.898 118.700 0.100 0.000 2.727 278 N HA -0.197 4.543 4.740 -0.001 0.000 0.249 278 N C 0.889 176.459 175.510 0.100 0.000 1.048 278 N CA 1.240 54.338 53.050 0.081 0.000 0.714 278 N CB -1.695 36.826 38.487 0.056 0.000 0.959 278 N HN 1.175 nan 8.380 nan 0.000 0.544 279 G N -1.269 107.597 108.800 0.110 0.000 2.205 279 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.261 279 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.261 279 G C 0.733 175.692 174.900 0.099 0.000 0.980 279 G CA 0.620 45.778 45.100 0.096 0.000 0.632 279 G HN 0.559 nan 8.290 nan 0.000 0.533 280 F N 0.863 120.785 119.950 -0.046 0.000 2.102 280 F HA 0.290 4.817 4.527 -0.000 0.000 0.298 280 F C 1.241 176.904 175.800 -0.229 0.000 1.105 280 F CA 1.098 58.993 58.000 -0.174 0.000 1.239 280 F CB -0.020 38.800 39.000 -0.300 0.000 0.991 280 F HN 0.191 nan 8.300 nan 0.000 0.474 281 Y N 0.784 121.211 120.300 0.212 0.000 2.334 281 Y HA 0.448 4.998 4.550 -0.001 0.000 0.328 281 Y C -0.190 175.758 175.900 0.080 0.000 1.130 281 Y CA -1.002 57.161 58.100 0.107 0.000 1.163 281 Y CB 1.107 39.618 38.460 0.084 0.000 1.207 281 Y HN -0.124 nan 8.280 nan 0.000 0.471 282 K N 0.924 121.488 120.400 0.272 0.000 2.468 282 K HA 0.727 5.046 4.320 -0.001 0.000 0.252 282 K C -0.594 176.159 176.600 0.256 0.000 0.932 282 K CA -0.608 55.798 56.287 0.198 0.000 0.794 282 K CB 1.594 34.167 32.500 0.121 0.000 1.241 282 K HN 0.791 nan 8.250 nan 0.000 0.428 283 G N 1.730 110.668 108.800 0.230 0.000 2.444 283 G HA2 0.119 4.079 3.960 -0.001 0.000 0.268 283 G HA3 0.119 4.079 3.960 -0.001 0.000 0.268 283 G C 0.088 175.135 174.900 0.246 0.000 1.203 283 G CA -0.276 44.998 45.100 0.290 0.000 0.835 283 G HN 0.936 nan 8.290 nan 0.000 0.543 284 H N 1.737 120.925 119.070 0.197 0.000 2.389 284 H HA 0.211 4.766 4.556 -0.001 0.000 0.299 284 H C 1.728 177.150 175.328 0.156 0.000 1.081 284 H CA 1.338 57.484 56.048 0.164 0.000 1.345 284 H CB 0.059 29.930 29.762 0.182 0.000 1.393 284 H HN 0.583 nan 8.280 nan 0.000 0.520 285 A N 0.776 123.667 122.820 0.118 0.000 2.363 285 A HA 0.171 4.491 4.320 -0.001 0.000 0.270 285 A C -0.401 177.176 177.584 -0.013 0.000 1.121 285 A CA -0.483 51.581 52.037 0.046 0.000 0.800 285 A CB 0.136 19.233 19.000 0.160 0.000 1.052 285 A HN 0.477 nan 8.150 nan 0.000 0.493 286 D N 1.634 122.013 120.400 -0.036 0.000 2.506 286 D HA 0.024 4.664 4.640 -0.001 0.000 0.234 286 D C 1.185 177.456 176.300 -0.049 0.000 1.143 286 D CA 0.440 54.415 54.000 -0.041 0.000 0.871 286 D CB 0.751 41.534 40.800 -0.029 0.000 1.190 286 D HN 0.568 nan 8.370 nan 0.000 0.459 287 K N 2.059 122.417 120.400 -0.071 0.000 2.063 287 K HA -0.211 4.109 4.320 -0.001 0.000 0.208 287 K C 1.875 178.408 176.600 -0.111 0.000 1.048 287 K CA 1.304 57.521 56.287 -0.116 0.000 0.928 287 K CB -0.025 32.416 32.500 -0.098 0.000 0.713 287 K HN 0.471 nan 8.250 nan 0.000 0.442 288 K N 0.530 120.891 120.400 -0.065 0.000 2.152 288 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 288 K C 0.726 177.306 176.600 -0.033 0.000 1.048 288 K CA 1.781 58.041 56.287 -0.044 0.000 0.933 288 K CB 0.056 32.539 32.500 -0.027 0.000 0.721 288 K HN 0.037 nan 8.250 nan 0.000 0.447 289 D N 0.793 121.177 120.400 -0.026 0.000 2.363 289 D HA 0.055 4.694 4.640 -0.001 0.000 0.214 289 D C -0.231 176.077 176.300 0.013 0.000 1.093 289 D CA -0.101 53.897 54.000 -0.003 0.000 0.837 289 D CB 0.193 40.996 40.800 0.005 0.000 0.948 289 D HN 0.131 nan 8.370 nan 0.000 0.507 290 R N 1.356 121.824 120.500 -0.053 0.000 2.485 290 R HA -0.003 4.337 4.340 -0.001 0.000 0.304 290 R C 0.640 176.994 176.300 0.091 0.000 0.934 290 R CA 0.227 56.291 56.100 -0.061 0.000 1.102 290 R CB 0.225 30.206 30.300 -0.532 0.000 0.906 290 R HN -0.094 nan 8.270 nan 0.000 0.407 291 S N 3.202 119.033 115.700 0.219 0.000 2.560 291 S HA 0.080 4.550 4.470 -0.001 0.000 0.284 291 S C 0.380 175.174 174.600 0.323 0.000 1.327 291 S CA -0.752 57.601 58.200 0.255 0.000 1.055 291 S CB 0.374 63.726 63.200 0.254 0.000 0.868 291 S HN 0.278 nan 8.310 nan 0.000 0.506 295 V N 1.593 121.544 119.914 0.061 0.000 2.318 295 V HA 0.332 4.451 4.120 -0.001 0.000 0.271 295 V C 0.227 176.428 176.094 0.178 0.000 1.030 295 V CA -0.171 62.185 62.300 0.094 0.000 0.844 295 V CB 1.101 32.831 31.823 -0.156 0.000 1.015 295 V HN 0.573 nan 8.190 nan 0.000 0.460 296 S N 6.388 122.226 115.700 0.231 0.000 2.433 296 S HA 0.831 5.301 4.470 -0.001 0.000 0.310 296 S C -0.559 174.199 174.600 0.263 0.000 1.097 296 S CA -0.455 57.827 58.200 0.137 0.000 1.103 296 S CB 0.577 63.841 63.200 0.107 0.000 0.992 296 S HN 0.635 nan 8.310 nan 0.000 0.469 297 F N 0.754 120.697 119.950 -0.010 0.000 2.685 297 F HA 0.664 5.191 4.527 -0.001 0.000 0.315 297 F C -0.723 175.054 175.800 -0.040 0.000 1.126 297 F CA -1.117 56.889 58.000 0.009 0.000 0.950 297 F CB 1.145 40.136 39.000 -0.014 0.000 1.360 297 F HN 0.304 nan 8.300 nan 0.000 0.469 298 N N 0.353 119.156 118.700 0.172 0.000 2.380 298 N HA 0.534 5.274 4.740 -0.001 0.000 0.290 298 N C -1.552 174.017 175.510 0.098 0.000 1.236 298 N CA -0.670 52.388 53.050 0.014 0.000 0.780 298 N CB 2.963 41.459 38.487 0.015 0.000 1.438 298 N HN 0.566 nan 8.380 nan 0.000 0.491 299 I N 2.041 122.574 120.570 -0.062 0.000 2.269 299 I HA 0.106 4.276 4.170 -0.001 0.000 0.293 299 I C 1.519 177.489 176.117 -0.245 0.000 1.106 299 I CA -0.099 61.053 61.300 -0.247 0.000 1.248 299 I CB 0.826 38.636 38.000 -0.316 0.000 1.444 299 I HN 0.655 nan 8.210 nan 0.000 0.497 300 A N 5.754 128.444 122.820 -0.217 0.000 1.883 300 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 300 A C 2.020 179.544 177.584 -0.099 0.000 1.186 300 A CA 1.597 53.575 52.037 -0.099 0.000 0.624 300 A CB -0.165 18.804 19.000 -0.052 0.000 0.822 300 A HN 0.604 nan 8.150 nan 0.000 0.444 301 K N -0.880 119.434 120.400 -0.143 0.000 2.374 301 K HA 0.173 4.492 4.320 -0.001 0.000 0.196 301 K C -0.188 176.374 176.600 -0.063 0.000 1.023 301 K CA 0.148 56.391 56.287 -0.074 0.000 1.103 301 K CB 0.398 32.875 32.500 -0.038 0.000 0.848 301 K HN 0.335 nan 8.250 nan 0.000 0.528 302 N N 0.388 119.027 118.700 -0.101 0.000 2.827 302 N HA 0.046 4.785 4.740 -0.001 0.000 0.240 302 N C -0.230 175.245 175.510 -0.059 0.000 1.352 302 N CA -0.051 52.965 53.050 -0.056 0.000 0.760 302 N CB 0.778 39.252 38.487 -0.021 0.000 1.426 302 N HN -0.117 nan 8.380 nan 0.000 0.561 303 K N 1.054 121.429 120.400 -0.042 0.000 2.103 303 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 303 K C 0.232 176.820 176.600 -0.020 0.000 1.048 303 K CA 1.317 57.581 56.287 -0.038 0.000 0.930 303 K CB 0.266 32.750 32.500 -0.028 0.000 0.716 303 K HN 0.345 nan 8.250 nan 0.000 0.444 304 D N 0.734 121.131 120.400 -0.004 0.000 2.378 304 D HA -0.093 4.547 4.640 -0.001 0.000 0.222 304 D C 1.586 177.902 176.300 0.027 0.000 0.980 304 D CA 0.599 54.605 54.000 0.010 0.000 0.907 304 D CB 0.156 40.964 40.800 0.013 0.000 0.899 304 D HN 0.314 nan 8.370 nan 0.000 0.527 305 L N 0.271 121.518 121.223 0.041 0.000 2.341 305 L HA -0.023 4.316 4.340 -0.001 0.000 0.214 305 L C 2.101 179.079 176.870 0.180 0.000 1.115 305 L CA 0.458 55.370 54.840 0.119 0.000 0.820 305 L CB -0.040 42.129 42.059 0.184 0.000 0.944 305 L HN -0.073 nan 8.230 nan 0.000 0.452 306 E N 0.549 120.786 120.200 0.062 0.000 2.058 306 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 306 E C -0.734 175.898 176.600 0.054 0.000 0.997 306 E CA 1.306 57.707 56.400 0.002 0.000 0.801 306 E CB -0.863 28.781 29.700 -0.093 0.000 0.746 306 E HN 0.444 nan 8.360 nan 0.000 0.450 307 P HA -0.116 nan 4.420 nan 0.000 0.221 307 P C 1.203 178.568 177.300 0.108 0.000 1.150 307 P CA 0.922 64.057 63.100 0.059 0.000 0.800 307 P CB 0.084 31.806 31.700 0.038 0.000 0.787 308 L N -2.311 119.000 121.223 0.146 0.000 2.093 308 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 308 L C 2.319 179.361 176.870 0.286 0.000 1.085 308 L CA 1.214 56.181 54.840 0.213 0.000 0.755 308 L CB -0.615 41.554 42.059 0.184 0.000 0.904 308 L HN -0.070 nan 8.230 nan 0.000 0.435 309 F N -0.269 119.656 119.950 -0.041 0.000 2.075 309 F HA -0.233 4.294 4.527 -0.001 0.000 0.297 309 F C 2.266 178.035 175.800 -0.051 0.000 1.113 309 F CA 1.667 59.446 58.000 -0.369 0.000 1.218 309 F CB -0.147 38.513 39.000 -0.568 0.000 0.984 309 F HN -0.255 nan 8.300 nan 0.000 0.472 310 V N 1.067 121.150 119.914 0.281 0.000 2.287 310 V HA -0.340 3.780 4.120 -0.001 0.000 0.248 310 V C 2.580 178.691 176.094 0.030 0.000 1.053 310 V CA 2.266 64.651 62.300 0.141 0.000 1.027 310 V CB -0.822 31.053 31.823 0.086 0.000 0.646 310 V HN 0.296 nan 8.190 nan 0.000 0.447 311 K N 0.137 120.578 120.400 0.067 0.000 2.057 311 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 311 K C 2.114 178.747 176.600 0.056 0.000 1.050 311 K CA 1.720 58.042 56.287 0.058 0.000 0.935 311 K CB -0.196 32.356 32.500 0.086 0.000 0.715 311 K HN 0.602 nan 8.250 nan 0.000 0.439 312 E N -0.037 120.241 120.200 0.131 0.000 2.072 312 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 312 E C 1.980 178.543 176.600 -0.062 0.000 0.985 312 E CA 0.905 57.429 56.400 0.208 0.000 0.801 312 E CB -0.094 29.921 29.700 0.526 0.000 0.750 312 E HN 0.354 nan 8.360 nan 0.000 0.452 313 A N 1.597 124.117 122.820 -0.500 0.000 1.892 313 A HA -0.306 4.013 4.320 -0.001 0.000 0.218 313 A C 2.047 179.382 177.584 -0.415 0.000 1.188 313 A CA 1.880 53.284 52.037 -1.056 0.000 0.631 313 A CB -0.574 17.848 19.000 -0.963 0.000 0.822 313 A HN 0.263 nan 8.150 nan 0.000 0.447 314 E N 0.003 120.083 120.200 -0.199 0.000 2.038 314 E HA -0.263 4.086 4.350 -0.001 0.000 0.195 314 E C 2.012 178.577 176.600 -0.058 0.000 1.000 314 E CA 1.632 57.980 56.400 -0.087 0.000 0.803 314 E CB -0.192 29.489 29.700 -0.032 0.000 0.750 314 E HN 0.858 nan 8.360 nan 0.000 0.448 315 E N -0.155 120.028 120.200 -0.028 0.000 2.204 315 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 315 E C 1.581 178.181 176.600 0.000 0.000 0.989 315 E CA 0.844 57.248 56.400 0.006 0.000 0.824 315 E CB -0.111 29.615 29.700 0.044 0.000 0.756 315 E HN 0.216 nan 8.360 nan 0.000 0.477 316 A N 1.482 124.282 122.820 -0.035 0.000 2.276 316 A HA 0.404 4.724 4.320 -0.001 0.000 0.212 316 A C 1.044 178.594 177.584 -0.057 0.000 1.230 316 A CA 0.540 52.558 52.037 -0.033 0.000 0.844 316 A CB -0.638 18.338 19.000 -0.041 0.000 0.860 316 A HN 0.398 nan 8.150 nan 0.000 0.486 320 G N 2.256 111.121 108.800 0.109 0.000 2.159 320 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.227 320 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.227 320 G C 0.207 175.167 174.900 0.101 0.000 0.986 320 G CA 0.298 45.468 45.100 0.116 0.000 0.651 320 G HN 0.720 nan 8.290 nan 0.000 0.523 321 L N 0.181 121.444 121.223 0.068 0.000 2.558 321 L HA 0.263 4.603 4.340 -0.001 0.000 0.225 321 L C 1.598 178.423 176.870 -0.076 0.000 1.128 321 L CA 0.447 55.277 54.840 -0.018 0.000 0.868 321 L CB 0.142 42.200 42.059 -0.002 0.000 1.006 321 L HN 0.256 nan 8.230 nan 0.000 0.454 322 K N 1.583 121.959 120.400 -0.041 0.000 2.416 322 K HA 0.180 4.499 4.320 -0.001 0.000 0.283 322 K C 0.611 177.154 176.600 -0.096 0.000 1.037 322 K CA -0.175 56.067 56.287 -0.074 0.000 0.995 322 K CB 0.681 33.155 32.500 -0.044 0.000 0.938 322 K HN 0.072 nan 8.250 nan 0.000 0.475 323 G N 2.822 111.532 108.800 -0.151 0.000 2.630 323 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.236 323 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.236 323 G C -0.388 174.473 174.900 -0.064 0.000 1.248 323 G CA -0.380 44.643 45.100 -0.129 0.000 0.844 323 G HN 0.823 nan 8.290 nan 0.000 0.588 324 H N 0.964 119.958 119.070 -0.126 0.000 2.897 324 H HA 0.017 4.572 4.556 -0.001 0.000 0.347 324 H C 1.801 177.058 175.328 -0.119 0.000 1.068 324 H CA 0.301 56.281 56.048 -0.113 0.000 1.426 324 H CB 0.679 30.349 29.762 -0.153 0.000 1.410 324 H HN 0.632 nan 8.280 nan 0.000 0.597 325 R N 4.038 124.262 120.500 -0.460 0.000 2.117 325 R HA -0.148 4.192 4.340 -0.001 0.000 0.243 325 R C 2.267 178.543 176.300 -0.040 0.000 1.143 325 R CA 1.652 57.620 56.100 -0.221 0.000 0.968 325 R CB -0.114 30.032 30.300 -0.256 0.000 0.863 325 R HN 0.624 nan 8.270 nan 0.000 0.444 326 I N 0.634 121.297 120.570 0.154 0.000 2.530 326 I HA -0.233 3.937 4.170 -0.001 0.000 0.257 326 I C 2.079 178.215 176.117 0.031 0.000 1.179 326 I CA 1.367 62.738 61.300 0.119 0.000 1.440 326 I CB -0.137 37.934 38.000 0.118 0.000 1.087 326 I HN 0.242 nan 8.210 nan 0.000 0.440 327 L N -1.167 120.044 121.223 -0.021 0.000 2.803 327 L HA 0.281 4.620 4.340 -0.001 0.000 0.246 327 L C 1.300 178.130 176.870 -0.066 0.000 1.100 327 L CA 0.467 55.263 54.840 -0.074 0.000 0.919 327 L CB 0.528 42.467 42.059 -0.199 0.000 1.285 327 L HN 0.396 nan 8.230 nan 0.000 0.522 328 G N 0.419 109.176 108.800 -0.071 0.000 2.552 328 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.265 328 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.265 328 G C 0.584 175.404 174.900 -0.133 0.000 1.234 328 G CA -0.211 44.836 45.100 -0.089 0.000 0.944 328 G HN 0.895 nan 8.290 nan 0.000 0.568 329 G N -1.533 107.175 108.800 -0.153 0.000 2.552 329 G HA2 0.151 4.110 3.960 -0.001 0.000 0.265 329 G HA3 0.151 4.110 3.960 -0.001 0.000 0.265 329 G C -0.013 174.667 174.900 -0.366 0.000 1.234 329 G CA 0.650 45.602 45.100 -0.247 0.000 0.944 329 G HN 1.810 nan 8.290 nan 0.000 0.568 330 I N 0.540 120.736 120.570 -0.624 0.000 2.740 330 I HA 0.708 4.878 4.170 -0.001 0.000 0.303 330 I C 0.460 176.162 176.117 -0.690 0.000 1.044 330 I CA -0.708 60.114 61.300 -0.796 0.000 1.064 330 I CB 1.854 38.950 38.000 -1.506 0.000 1.249 330 I HN 0.832 nan 8.210 nan 0.000 0.433 331 R N 3.544 123.789 120.500 -0.426 0.000 2.531 331 R HA 0.659 4.998 4.340 -0.001 0.000 0.293 331 R C -1.620 174.587 176.300 -0.156 0.000 1.124 331 R CA -0.444 55.517 56.100 -0.232 0.000 0.945 331 R CB 1.749 31.978 30.300 -0.118 0.000 1.195 331 R HN 0.775 nan 8.270 nan 0.000 0.433 332 A N 3.229 125.973 122.820 -0.126 0.000 2.260 332 A HA 0.423 4.742 4.320 -0.001 0.000 0.312 332 A C -0.449 177.102 177.584 -0.054 0.000 1.321 332 A CA -0.358 51.575 52.037 -0.172 0.000 0.928 332 A CB 0.888 19.699 19.000 -0.315 0.000 1.158 332 A HN 0.640 nan 8.150 nan 0.000 0.542 333 S N 2.316 118.016 115.700 0.000 0.000 2.465 333 S HA 0.436 4.905 4.470 -0.001 0.000 0.279 333 S C 0.369 174.880 174.600 -0.149 0.000 1.201 333 S CA -0.348 57.711 58.200 -0.234 0.000 1.053 333 S CB 0.211 63.147 63.200 -0.439 0.000 0.953 333 S HN 0.703 nan 8.310 nan 0.000 0.488 334 I N 0.602 121.053 120.570 -0.199 0.000 2.934 334 I HA 0.425 4.595 4.170 -0.001 0.000 0.312 334 I C -0.989 175.138 176.117 0.018 0.000 1.342 334 I CA -0.851 60.447 61.300 -0.003 0.000 0.946 334 I CB -0.301 37.749 38.000 0.084 0.000 2.034 334 I HN 0.323 nan 8.210 nan 0.000 0.604 335 Y N 1.599 121.986 120.300 0.146 0.000 2.279 335 Y HA 0.143 4.692 4.550 -0.001 0.000 0.350 335 Y C 1.819 177.809 175.900 0.149 0.000 1.288 335 Y CA -0.029 58.157 58.100 0.144 0.000 1.547 335 Y CB 0.075 38.606 38.460 0.118 0.000 1.381 335 Y HN 0.339 nan 8.280 nan 0.000 0.630 336 N N 0.528 119.457 118.700 0.381 0.000 2.091 336 N HA -0.235 4.505 4.740 -0.001 0.000 0.193 336 N C 1.667 177.402 175.510 0.376 0.000 1.021 336 N CA 1.742 55.007 53.050 0.359 0.000 0.862 336 N CB -0.672 38.076 38.487 0.434 0.000 1.018 336 N HN 0.708 nan 8.380 nan 0.000 0.429 337 A N 0.507 123.471 122.820 0.240 0.000 2.172 337 A HA 0.056 4.376 4.320 -0.001 0.000 0.216 337 A C 1.002 178.641 177.584 0.090 0.000 1.154 337 A CA 0.288 52.376 52.037 0.084 0.000 0.701 337 A CB -0.212 18.706 19.000 -0.136 0.000 0.789 337 A HN 0.185 nan 8.150 nan 0.000 0.465 338 L N 1.211 122.497 121.223 0.105 0.000 2.312 338 L HA 0.259 4.599 4.340 -0.001 0.000 0.281 338 L C -0.093 176.827 176.870 0.084 0.000 1.070 338 L CA -0.724 54.140 54.840 0.040 0.000 0.805 338 L CB 1.192 43.254 42.059 0.005 0.000 1.174 338 L HN 0.558 nan 8.230 nan 0.000 0.434 339 N N 1.985 120.718 118.700 0.055 0.000 2.483 339 N HA 0.210 4.950 4.740 -0.001 0.000 0.285 339 N C 0.360 175.906 175.510 0.060 0.000 1.210 339 N CA -0.855 52.235 53.050 0.068 0.000 0.931 339 N CB 1.034 39.559 38.487 0.063 0.000 1.220 339 N HN 0.446 nan 8.380 nan 0.000 0.542 340 L N -0.393 120.863 121.223 0.056 0.000 2.131 340 L HA -0.071 4.269 4.340 -0.001 0.000 0.210 340 L C 1.473 178.375 176.870 0.055 0.000 1.092 340 L CA 1.761 56.634 54.840 0.054 0.000 0.759 340 L CB -0.651 41.432 42.059 0.040 0.000 0.903 340 L HN 0.733 nan 8.230 nan 0.000 0.435 341 D N -1.051 119.376 120.400 0.046 0.000 2.144 341 D HA -0.221 4.419 4.640 -0.001 0.000 0.199 341 D C 1.954 178.288 176.300 0.057 0.000 0.984 341 D CA 1.275 55.302 54.000 0.045 0.000 0.834 341 D CB 0.218 41.039 40.800 0.034 0.000 0.955 341 D HN 0.571 nan 8.370 nan 0.000 0.465 342 Q N -0.151 119.679 119.800 0.051 0.000 2.119 342 Q HA -0.087 4.252 4.340 -0.001 0.000 0.201 342 Q C 2.376 178.477 176.000 0.168 0.000 0.972 342 Q CA 0.672 56.509 55.803 0.057 0.000 0.847 342 Q CB 0.266 28.979 28.738 -0.041 0.000 0.903 342 Q HN 0.159 nan 8.270 nan 0.000 0.433 343 V N 0.995 121.007 119.914 0.162 0.000 2.427 343 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 343 V C 2.180 178.346 176.094 0.120 0.000 1.051 343 V CA 1.751 64.161 62.300 0.183 0.000 1.048 343 V CB -0.414 31.481 31.823 0.120 0.000 0.666 343 V HN 0.289 nan 8.190 nan 0.000 0.456 344 K N 0.151 120.606 120.400 0.092 0.000 2.026 344 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 344 K C 2.201 178.859 176.600 0.097 0.000 1.048 344 K CA 2.058 58.390 56.287 0.076 0.000 0.929 344 K CB -0.413 32.122 32.500 0.059 0.000 0.713 344 K HN 0.457 nan 8.250 nan 0.000 0.439 345 T N 1.858 116.479 114.554 0.111 0.000 2.665 345 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 345 T C 1.644 176.446 174.700 0.169 0.000 1.035 345 T CA 1.605 63.781 62.100 0.127 0.000 1.151 345 T CB -0.300 68.634 68.868 0.111 0.000 0.862 345 T HN 0.236 nan 8.240 nan 0.000 0.438 346 L N 0.704 122.045 121.223 0.197 0.000 2.046 346 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 346 L C 2.478 179.452 176.870 0.174 0.000 1.077 346 L CA 1.509 56.456 54.840 0.177 0.000 0.747 346 L CB -0.974 41.136 42.059 0.085 0.000 0.896 346 L HN 0.305 nan 8.230 nan 0.000 0.432 347 C N 0.113 119.476 119.300 0.104 0.000 2.429 347 C HA -0.144 4.316 4.460 -0.001 0.000 0.277 347 C C 2.563 177.617 174.990 0.105 0.000 1.262 347 C CA 1.107 60.165 59.018 0.067 0.000 1.733 347 C CB -1.002 26.757 27.740 0.031 0.000 2.010 347 C HN 0.615 nan 8.230 nan 0.000 0.483 348 E N -0.465 119.807 120.200 0.119 0.000 2.110 348 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 348 E C 0.951 177.638 176.600 0.145 0.000 0.988 348 E CA 0.608 57.075 56.400 0.112 0.000 0.804 348 E CB -0.187 29.574 29.700 0.102 0.000 0.745 348 E HN 0.685 nan 8.360 nan 0.000 0.458 352 E N 1.505 121.682 120.200 -0.038 0.000 2.051 352 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 352 E C 1.665 178.184 176.600 -0.135 0.000 0.991 352 E CA 1.483 57.825 56.400 -0.096 0.000 0.799 352 E CB -0.163 29.483 29.700 -0.089 0.000 0.748 352 E HN 0.249 nan 8.360 nan 0.000 0.449 353 F N 1.653 121.397 119.950 -0.343 0.000 2.095 353 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 353 F C 2.606 178.377 175.800 -0.050 0.000 1.104 353 F CA 2.375 60.257 58.000 -0.197 0.000 1.232 353 F CB -0.420 38.388 39.000 -0.319 0.000 0.987 353 F HN 0.140 nan 8.300 nan 0.000 0.475 354 Q N 0.014 119.788 119.800 -0.045 0.000 2.061 354 Q HA -0.169 4.170 4.340 -0.001 0.000 0.204 354 Q C 2.439 178.136 176.000 -0.505 0.000 0.984 354 Q CA 1.991 57.377 55.803 -0.695 0.000 0.846 354 Q CB -0.891 27.418 28.738 -0.715 0.000 0.902 354 Q HN 0.523 nan 8.270 nan 0.000 0.421 355 G N 0.955 109.573 108.800 -0.303 0.000 2.469 355 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.219 355 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.219 355 G C 1.411 176.131 174.900 -0.300 0.000 1.150 355 G CA 1.091 46.042 45.100 -0.249 0.000 0.763 355 G HN 0.388 nan 8.290 nan 0.000 0.561 356 K N -0.890 119.271 120.400 -0.398 0.000 2.057 356 K HA -0.032 4.287 4.320 -0.001 0.000 0.206 356 K C 1.689 177.872 176.600 -0.695 0.000 1.050 356 K CA 1.159 57.073 56.287 -0.622 0.000 0.935 356 K CB -0.173 31.789 32.500 -0.896 0.000 0.715 356 K HN 0.489 nan 8.250 nan 0.000 0.439 357 Y N -0.718 119.357 120.300 -0.377 0.000 2.481 357 Y HA 0.372 4.922 4.550 -0.001 0.000 0.247 357 Y C 0.527 176.369 175.900 -0.096 0.000 1.151 357 Y CA -0.564 57.379 58.100 -0.262 0.000 1.238 357 Y CB 0.898 39.123 38.460 -0.393 0.000 1.179 357 Y HN 0.051 nan 8.280 nan 0.000 0.524 358 A N 0.000 122.763 122.820 -0.096 0.000 2.254 358 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 358 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 358 A CB 0.000 18.819 19.000 -0.302 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486