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 3ctm_1_D DATA FIRST_RESID 3 DATA SEQUENCE EIESYCNKEL GPLPTKAPTL SKNVLDLFSL KGKVASVTGS SGGIGWAVAE DATA SEQUENCE AYAQAGADVA IWYNSHPADE KAEHLQKTYG VHSKAYKCNI SDPKSVEETI DATA SEQUENCE SQQEKDFGTI DVFVANAGVT WTQGPEIDXX XXXXXXKIIS VDLNGVYYCS DATA SEQUENCE HNIGKIFKKN GKGSLIITSS ISGKIVNIPQ LQAPYNTAKA ACTHLAKSLA DATA SEQUENCE IEWAPFARVN TISPGYIDTD ITDFASKDMK AKWWQLTPLG REGLTQELVG DATA SEQUENCE GYLYLASNAS TFTTGSDVVI DGGYTCP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.613 176.600 0.022 0.000 1.382 3 E CA 0.000 56.410 56.400 0.016 0.000 0.976 3 E CB 0.000 29.709 29.700 0.015 0.000 0.812 4 I N 2.101 122.685 120.570 0.024 0.000 2.471 4 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 4 I C 0.370 176.512 176.117 0.040 0.000 1.079 4 I CA 0.305 61.625 61.300 0.033 0.000 1.398 4 I CB 0.577 38.594 38.000 0.028 0.000 1.403 4 I HN 0.469 nan 8.210 nan 0.000 0.530 5 E N 3.412 123.645 120.200 0.055 0.000 2.207 5 E HA 0.364 4.714 4.350 -0.000 0.000 0.270 5 E C -0.763 175.892 176.600 0.093 0.000 0.927 5 E CA -0.750 55.686 56.400 0.059 0.000 0.799 5 E CB 1.977 31.704 29.700 0.045 0.000 1.172 5 E HN 0.579 nan 8.360 nan 0.000 0.404 6 S N 1.615 117.364 115.700 0.081 0.000 2.549 6 S HA 0.035 4.505 4.470 -0.000 0.000 0.279 6 S C 0.354 175.042 174.600 0.147 0.000 1.321 6 S CA -0.051 58.213 58.200 0.108 0.000 1.054 6 S CB 0.273 63.515 63.200 0.070 0.000 0.899 6 S HN 0.498 nan 8.310 nan 0.000 0.497 7 Y N 2.525 122.826 120.300 0.002 0.000 2.516 7 Y HA 0.073 4.623 4.550 -0.000 0.000 0.291 7 Y C 2.163 178.061 175.900 -0.003 0.000 1.131 7 Y CA 0.447 58.547 58.100 0.000 0.000 1.281 7 Y CB -0.079 38.380 38.460 -0.001 0.000 1.013 7 Y HN 0.769 nan 8.280 nan 0.000 0.554 8 C N -1.052 118.325 119.300 0.128 0.000 2.520 8 C HA 0.219 4.679 4.460 -0.000 0.000 0.291 8 C C 0.410 175.418 174.990 0.030 0.000 1.364 8 C CA 0.260 59.316 59.018 0.064 0.000 1.781 8 C CB -0.317 27.449 27.740 0.043 0.000 2.171 8 C HN 0.391 nan 8.230 nan 0.000 0.516 9 N N 0.029 118.748 118.700 0.032 0.000 2.655 9 N HA 0.154 4.894 4.740 -0.000 0.000 0.277 9 N C -0.216 175.314 175.510 0.032 0.000 1.177 9 N CA -0.113 52.953 53.050 0.027 0.000 0.882 9 N CB 0.642 39.142 38.487 0.022 0.000 1.481 9 N HN 0.174 nan 8.380 nan 0.000 0.547 10 K N 0.843 121.259 120.400 0.027 0.000 2.439 10 K HA 0.068 4.388 4.320 -0.000 0.000 0.197 10 K C 0.564 177.184 176.600 0.034 0.000 1.041 10 K CA 0.561 56.863 56.287 0.026 0.000 0.970 10 K CB 0.453 32.962 32.500 0.014 0.000 0.773 10 K HN 0.460 nan 8.250 nan 0.000 0.479 11 E N 0.598 120.825 120.200 0.044 0.000 2.516 11 E HA -0.088 4.262 4.350 -0.000 0.000 0.199 11 E C 1.201 177.837 176.600 0.061 0.000 1.069 11 E CA 0.370 56.804 56.400 0.057 0.000 0.876 11 E CB 0.194 29.942 29.700 0.081 0.000 0.843 11 E HN 0.139 nan 8.360 nan 0.000 0.530 12 L N -0.255 120.997 121.223 0.048 0.000 2.492 12 L HA 0.097 4.437 4.340 -0.000 0.000 0.223 12 L C 1.053 177.946 176.870 0.039 0.000 1.132 12 L CA 1.161 56.027 54.840 0.043 0.000 0.850 12 L CB -0.559 41.521 42.059 0.035 0.000 0.966 12 L HN 0.168 nan 8.230 nan 0.000 0.454 13 G N -0.587 108.234 108.800 0.036 0.000 2.760 13 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.246 13 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.246 13 G C -2.458 172.459 174.900 0.028 0.000 1.359 13 G CA -0.455 44.663 45.100 0.030 0.000 0.861 13 G HN 0.155 nan 8.290 nan 0.000 0.541 14 P HA 0.448 nan 4.420 nan 0.000 0.269 14 P C 0.066 177.380 177.300 0.023 0.000 1.215 14 P CA -0.030 63.084 63.100 0.023 0.000 0.780 14 P CB 0.542 32.252 31.700 0.018 0.000 0.898 15 L N 2.697 123.935 121.223 0.025 0.000 2.334 15 L HA 0.543 4.883 4.340 -0.000 0.000 0.270 15 L C -1.796 175.084 176.870 0.016 0.000 1.018 15 L CA -2.098 52.757 54.840 0.024 0.000 0.811 15 L CB 1.293 43.370 42.059 0.031 0.000 1.271 15 L HN 0.314 nan 8.230 nan 0.000 0.443 16 P HA 0.229 nan 4.420 nan 0.000 0.284 16 P C -0.573 176.736 177.300 0.015 0.000 1.258 16 P CA -0.465 62.644 63.100 0.016 0.000 0.824 16 P CB 1.088 32.793 31.700 0.008 0.000 1.038 17 T N -0.760 113.808 114.554 0.022 0.000 2.734 17 T HA 0.123 4.473 4.350 -0.000 0.000 0.314 17 T C 0.241 174.947 174.700 0.011 0.000 1.057 17 T CA -0.379 61.733 62.100 0.020 0.000 1.047 17 T CB 0.526 69.412 68.868 0.029 0.000 0.991 17 T HN 0.395 nan 8.240 nan 0.000 0.540 18 K N 0.424 120.827 120.400 0.006 0.000 2.156 18 K HA 0.582 4.902 4.320 -0.000 0.000 0.271 18 K C 0.052 176.646 176.600 -0.010 0.000 0.995 18 K CA -0.772 55.512 56.287 -0.005 0.000 0.890 18 K CB 0.946 33.443 32.500 -0.006 0.000 1.073 18 K HN 0.856 nan 8.250 nan 0.000 0.454 19 A N 4.831 127.635 122.820 -0.027 0.000 2.407 19 A HA 0.340 4.660 4.320 -0.000 0.000 0.248 19 A C -2.055 175.510 177.584 -0.032 0.000 1.082 19 A CA -1.100 50.913 52.037 -0.039 0.000 0.785 19 A CB -0.336 18.620 19.000 -0.073 0.000 1.020 19 A HN 0.609 nan 8.150 nan 0.000 0.489 20 P HA 0.243 nan 4.420 nan 0.000 0.274 20 P C -0.497 176.782 177.300 -0.034 0.000 1.246 20 P CA -0.095 62.987 63.100 -0.030 0.000 0.795 20 P CB 0.375 32.055 31.700 -0.033 0.000 1.006 21 T N 2.015 116.551 114.554 -0.030 0.000 2.727 21 T HA 0.399 4.749 4.350 -0.000 0.000 0.298 21 T C 0.295 174.976 174.700 -0.030 0.000 0.942 21 T CA -0.199 61.884 62.100 -0.028 0.000 0.997 21 T CB -0.314 68.541 68.868 -0.022 0.000 0.917 21 T HN 0.162 nan 8.240 nan 0.000 0.487 22 L N 2.232 123.436 121.223 -0.032 0.000 2.334 22 L HA 0.516 4.856 4.340 -0.000 0.000 0.275 22 L C 1.020 177.876 176.870 -0.023 0.000 1.036 22 L CA -0.924 53.895 54.840 -0.034 0.000 0.807 22 L CB 1.378 43.413 42.059 -0.040 0.000 1.231 22 L HN 0.521 nan 8.230 nan 0.000 0.438 23 S N 0.879 116.567 115.700 -0.020 0.000 2.558 23 S HA -0.056 4.414 4.470 -0.000 0.000 0.287 23 S C 1.015 175.615 174.600 -0.000 0.000 1.321 23 S CA 0.040 58.237 58.200 -0.006 0.000 1.048 23 S CB 0.536 63.737 63.200 0.002 0.000 0.844 23 S HN 0.715 nan 8.310 nan 0.000 0.512 24 K N 2.016 122.419 120.400 0.005 0.000 2.366 24 K HA 0.044 4.364 4.320 -0.000 0.000 0.198 24 K C 0.240 176.851 176.600 0.018 0.000 1.044 24 K CA 0.370 56.662 56.287 0.008 0.000 0.973 24 K CB 0.010 32.514 32.500 0.006 0.000 0.767 24 K HN 0.612 nan 8.250 nan 0.000 0.475 25 N N -0.821 117.895 118.700 0.027 0.000 2.443 25 N HA 0.055 4.795 4.740 -0.000 0.000 0.295 25 N C 0.747 176.297 175.510 0.067 0.000 1.076 25 N CA -0.314 52.761 53.050 0.043 0.000 0.919 25 N CB 1.775 40.288 38.487 0.042 0.000 1.176 25 N HN -0.273 nan 8.380 nan 0.000 0.487 26 V N 2.738 122.708 119.914 0.093 0.000 2.358 26 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 26 V C 2.114 178.364 176.094 0.260 0.000 1.047 26 V CA 1.440 63.838 62.300 0.163 0.000 1.035 26 V CB -0.930 31.002 31.823 0.182 0.000 0.658 26 V HN 0.626 nan 8.190 nan 0.000 0.452 27 L N 0.169 121.506 121.223 0.190 0.000 2.131 27 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 27 L C 2.407 179.409 176.870 0.220 0.000 1.092 27 L CA 1.547 56.509 54.840 0.202 0.000 0.759 27 L CB -0.844 41.271 42.059 0.093 0.000 0.903 27 L HN 0.339 nan 8.230 nan 0.000 0.435 28 D N 0.281 120.764 120.400 0.138 0.000 2.178 28 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 28 D C 2.420 178.763 176.300 0.072 0.000 0.974 28 D CA 0.918 54.973 54.000 0.091 0.000 0.841 28 D CB -0.116 40.714 40.800 0.050 0.000 0.953 28 D HN 0.297 nan 8.370 nan 0.000 0.478 29 L N -0.346 120.908 121.223 0.052 0.000 2.129 29 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 29 L C 1.705 178.445 176.870 -0.216 0.000 1.087 29 L CA 0.969 55.741 54.840 -0.112 0.000 0.757 29 L CB -0.425 41.509 42.059 -0.208 0.000 0.896 29 L HN -0.011 nan 8.230 nan 0.000 0.434 30 F N -1.069 118.892 119.950 0.018 0.000 2.765 30 F HA 0.109 4.636 4.527 -0.000 0.000 0.302 30 F C 1.550 177.347 175.800 -0.006 0.000 1.111 30 F CA -0.154 57.857 58.000 0.017 0.000 1.359 30 F CB -0.048 38.978 39.000 0.043 0.000 1.097 30 F HN -0.150 nan 8.300 nan 0.000 0.577 31 S N 0.861 116.630 115.700 0.115 0.000 2.548 31 S HA 0.308 4.778 4.470 -0.000 0.000 0.277 31 S C 0.689 175.292 174.600 0.006 0.000 1.315 31 S CA -0.362 57.876 58.200 0.063 0.000 1.050 31 S CB 0.508 63.739 63.200 0.050 0.000 0.918 31 S HN 0.320 nan 8.310 nan 0.000 0.497 32 L N 3.955 125.175 121.223 -0.005 0.000 2.857 32 L HA 0.279 4.619 4.340 -0.000 0.000 0.249 32 L C 0.526 177.390 176.870 -0.010 0.000 1.172 32 L CA -0.164 54.648 54.840 -0.047 0.000 0.980 32 L CB 0.030 42.022 42.059 -0.112 0.000 1.299 32 L HN 0.551 nan 8.230 nan 0.000 0.535 33 K N 0.992 121.402 120.400 0.015 0.000 2.511 33 K HA 0.130 4.450 4.320 -0.000 0.000 0.280 33 K C 1.234 177.854 176.600 0.034 0.000 1.008 33 K CA 0.889 57.197 56.287 0.036 0.000 1.050 33 K CB 0.312 32.836 32.500 0.040 0.000 0.889 33 K HN 0.296 nan 8.250 nan 0.000 0.484 34 G N 2.396 111.231 108.800 0.057 0.000 2.162 34 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 34 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 34 G C -0.217 174.711 174.900 0.046 0.000 0.976 34 G CA 0.333 45.467 45.100 0.057 0.000 0.655 34 G HN 0.543 nan 8.290 nan 0.000 0.533 35 K N -0.609 119.812 120.400 0.035 0.000 2.267 35 K HA 0.700 5.020 4.320 -0.000 0.000 0.246 35 K C -0.521 176.097 176.600 0.030 0.000 0.954 35 K CA -0.927 55.369 56.287 0.015 0.000 0.824 35 K CB 2.874 35.353 32.500 -0.035 0.000 1.167 35 K HN 0.010 nan 8.250 nan 0.000 0.431 36 V N 1.694 121.624 119.914 0.025 0.000 2.384 36 V HA 0.483 4.603 4.120 -0.000 0.000 0.287 36 V C -0.573 175.505 176.094 -0.025 0.000 1.020 36 V CA -0.757 61.538 62.300 -0.009 0.000 0.850 36 V CB 1.321 33.147 31.823 0.005 0.000 0.987 36 V HN 0.900 nan 8.190 nan 0.000 0.436 37 A N 3.531 126.321 122.820 -0.050 0.000 2.337 37 A HA 0.820 5.140 4.320 -0.000 0.000 0.329 37 A C -0.149 177.427 177.584 -0.013 0.000 1.146 37 A CA -0.501 51.548 52.037 0.020 0.000 0.800 37 A CB 1.663 20.733 19.000 0.117 0.000 1.220 37 A HN 0.716 nan 8.150 nan 0.000 0.472 38 S N 1.361 117.051 115.700 -0.017 0.000 2.596 38 S HA 0.563 5.033 4.470 -0.000 0.000 0.318 38 S C -1.124 173.197 174.600 -0.464 0.000 1.097 38 S CA -0.385 57.750 58.200 -0.107 0.000 1.080 38 S CB 0.517 63.751 63.200 0.056 0.000 0.991 38 S HN 0.733 nan 8.310 nan 0.000 0.471 39 V N 5.508 125.254 119.914 -0.281 0.000 2.350 39 V HA 0.431 4.551 4.120 -0.000 0.000 0.285 39 V C 0.696 176.478 176.094 -0.519 0.000 1.014 39 V CA -0.790 61.273 62.300 -0.396 0.000 0.831 39 V CB 1.359 33.069 31.823 -0.189 0.000 1.000 39 V HN 0.972 nan 8.190 nan 0.000 0.433 40 T N 1.034 115.076 114.554 -0.853 0.000 2.868 40 T HA 0.506 4.856 4.350 -0.000 0.000 0.292 40 T C 1.138 175.715 174.700 -0.204 0.000 1.028 40 T CA 0.417 62.065 62.100 -0.753 0.000 1.059 40 T CB 1.304 69.680 68.868 -0.820 0.000 0.991 40 T HN 1.942 nan 8.240 nan 0.000 0.531 41 G N 1.145 109.957 108.800 0.020 0.000 2.273 41 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.280 41 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.280 41 G C 0.489 175.469 174.900 0.133 0.000 1.047 41 G CA 0.412 45.569 45.100 0.095 0.000 0.869 41 G HN 1.697 nan 8.290 nan 0.000 0.502 42 S N -0.913 114.910 115.700 0.206 0.000 2.583 42 S HA 0.407 4.877 4.470 -0.000 0.000 0.239 42 S C 1.703 176.501 174.600 0.331 0.000 0.966 42 S CA 0.764 59.127 58.200 0.271 0.000 0.973 42 S CB 0.529 63.895 63.200 0.276 0.000 0.794 42 S HN 1.322 nan 8.310 nan 0.000 0.463 43 S N -0.257 115.594 115.700 0.251 0.000 2.575 43 S HA 0.591 5.061 4.470 -0.000 0.000 0.215 43 S C 0.834 175.473 174.600 0.064 0.000 0.966 43 S CA 0.047 58.337 58.200 0.150 0.000 0.911 43 S CB 0.240 63.592 63.200 0.254 0.000 0.780 43 S HN 0.844 nan 8.310 nan 0.000 0.514 44 G N -1.016 107.874 108.800 0.149 0.000 2.489 44 G HA2 0.556 4.516 3.960 -0.000 0.000 0.305 44 G HA3 0.556 4.516 3.960 -0.000 0.000 0.305 44 G C 0.247 175.268 174.900 0.202 0.000 1.311 44 G CA 0.009 45.188 45.100 0.131 0.000 0.813 44 G HN 1.007 nan 8.290 nan 0.000 0.480 45 G N -0.279 108.626 108.800 0.174 0.000 2.596 45 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.334 45 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.334 45 G C 1.350 176.317 174.900 0.111 0.000 1.351 45 G CA 0.945 46.132 45.100 0.146 0.000 0.965 45 G HN 1.233 nan 8.290 nan 0.000 0.533 46 I N 1.486 122.082 120.570 0.044 0.000 2.087 46 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 46 I C 3.231 179.259 176.117 -0.149 0.000 1.054 46 I CA 2.670 63.930 61.300 -0.067 0.000 1.311 46 I CB -2.314 35.641 38.000 -0.074 0.000 1.024 46 I HN 0.750 nan 8.210 nan 0.000 0.402 47 G N 0.458 109.211 108.800 -0.079 0.000 2.529 47 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 47 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 47 G C 1.642 176.534 174.900 -0.014 0.000 1.177 47 G CA 0.903 45.950 45.100 -0.088 0.000 0.773 47 G HN 0.599 nan 8.290 nan 0.000 0.573 48 W N 1.626 122.877 121.300 -0.081 0.000 2.332 48 W HA -0.149 4.511 4.660 -0.000 0.000 0.321 48 W C 2.745 179.208 176.519 -0.094 0.000 1.219 48 W CA 1.883 59.198 57.345 -0.050 0.000 1.277 48 W CB -0.337 29.117 29.460 -0.010 0.000 1.161 48 W HN 0.348 nan 8.180 nan 0.000 0.476 49 A N 0.562 123.226 122.820 -0.259 0.000 1.927 49 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 49 A C 2.028 179.323 177.584 -0.482 0.000 1.185 49 A CA 2.714 54.514 52.037 -0.395 0.000 0.639 49 A CB -1.274 17.611 19.000 -0.192 0.000 0.820 49 A HN 0.238 nan 8.150 nan 0.000 0.451 50 V N -0.323 119.275 119.914 -0.526 0.000 2.295 50 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 50 V C 3.074 178.709 176.094 -0.765 0.000 1.049 50 V CA 1.944 63.795 62.300 -0.749 0.000 1.024 50 V CB -1.385 29.854 31.823 -0.974 0.000 0.648 50 V HN 0.665 nan 8.190 nan 0.000 0.447 51 A N -0.311 122.182 122.820 -0.545 0.000 1.884 51 A HA -0.367 3.953 4.320 -0.000 0.000 0.219 51 A C 2.266 179.607 177.584 -0.405 0.000 1.197 51 A CA 2.581 54.406 52.037 -0.352 0.000 0.637 51 A CB -0.677 18.255 19.000 -0.113 0.000 0.827 51 A HN 0.648 nan 8.150 nan 0.000 0.450 52 E N -0.583 119.200 120.200 -0.696 0.000 2.051 52 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 52 E C 2.244 178.585 176.600 -0.431 0.000 0.991 52 E CA 1.100 57.133 56.400 -0.612 0.000 0.799 52 E CB -0.317 28.930 29.700 -0.755 0.000 0.748 52 E HN 0.547 nan 8.360 nan 0.000 0.449 53 A N 0.690 123.299 122.820 -0.352 0.000 1.869 53 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 53 A C 2.101 179.668 177.584 -0.028 0.000 1.203 53 A CA 1.840 53.769 52.037 -0.180 0.000 0.638 53 A CB -1.418 17.502 19.000 -0.133 0.000 0.831 53 A HN 0.560 nan 8.150 nan 0.000 0.450 54 Y N -0.599 119.596 120.300 -0.175 0.000 2.151 54 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 54 Y C 3.017 178.826 175.900 -0.152 0.000 1.166 54 Y CA 0.447 58.477 58.100 -0.117 0.000 1.163 54 Y CB -0.291 38.118 38.460 -0.086 0.000 0.974 54 Y HN 0.434 nan 8.280 nan 0.000 0.511 55 A N 0.247 123.022 122.820 -0.075 0.000 1.933 55 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 55 A C 2.001 179.324 177.584 -0.434 0.000 1.175 55 A CA 1.706 53.614 52.037 -0.215 0.000 0.628 55 A CB -0.645 18.199 19.000 -0.261 0.000 0.814 55 A HN 0.535 nan 8.150 nan 0.000 0.444 56 Q N -0.755 118.694 119.800 -0.584 0.000 2.167 56 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 56 Q C 2.081 178.001 176.000 -0.133 0.000 0.970 56 Q CA 1.105 56.640 55.803 -0.447 0.000 0.855 56 Q CB -0.302 28.236 28.738 -0.333 0.000 0.911 56 Q HN 0.658 nan 8.270 nan 0.000 0.438 57 A N 0.028 122.806 122.820 -0.070 0.000 2.235 57 A HA 0.275 4.595 4.320 -0.000 0.000 0.208 57 A C 1.484 179.071 177.584 0.006 0.000 1.172 57 A CA 0.857 52.896 52.037 0.003 0.000 0.786 57 A CB -0.247 18.777 19.000 0.039 0.000 0.804 57 A HN 0.467 nan 8.150 nan 0.000 0.479 58 G N -2.423 106.375 108.800 -0.004 0.000 2.179 58 G HA2 0.136 4.096 3.960 -0.000 0.000 0.220 58 G HA3 0.136 4.096 3.960 -0.000 0.000 0.220 58 G C 0.351 175.280 174.900 0.049 0.000 0.990 58 G CA 0.129 45.249 45.100 0.032 0.000 0.646 58 G HN 1.526 nan 8.290 nan 0.000 0.517 59 A N 0.386 123.225 122.820 0.031 0.000 2.354 59 A HA 0.578 4.898 4.320 -0.000 0.000 0.269 59 A C 0.134 177.788 177.584 0.116 0.000 1.109 59 A CA -0.152 51.914 52.037 0.049 0.000 0.800 59 A CB 0.425 19.416 19.000 -0.015 0.000 1.045 59 A HN 0.215 nan 8.150 nan 0.000 0.489 60 D N 1.123 121.624 120.400 0.168 0.000 2.390 60 D HA 0.354 4.994 4.640 -0.000 0.000 0.249 60 D C -0.415 175.942 176.300 0.096 0.000 1.144 60 D CA 0.486 54.650 54.000 0.273 0.000 0.880 60 D CB 1.186 42.269 40.800 0.471 0.000 1.182 60 D HN 0.135 nan 8.370 nan 0.000 0.451 61 V N 1.639 121.644 119.914 0.152 0.000 2.407 61 V HA 0.506 4.626 4.120 -0.000 0.000 0.291 61 V C 0.300 176.458 176.094 0.106 0.000 1.018 61 V CA -1.119 61.232 62.300 0.085 0.000 0.842 61 V CB 1.498 33.419 31.823 0.164 0.000 0.996 61 V HN 0.639 nan 8.190 nan 0.000 0.426 62 A N 6.311 129.102 122.820 -0.048 0.000 2.362 62 A HA 0.746 5.066 4.320 -0.000 0.000 0.276 62 A C -0.383 177.457 177.584 0.426 0.000 1.153 62 A CA -0.133 52.043 52.037 0.232 0.000 0.813 62 A CB 0.064 19.116 19.000 0.085 0.000 1.081 62 A HN 0.802 nan 8.150 nan 0.000 0.507 63 I N 1.748 122.640 120.570 0.537 0.000 2.412 63 I HA 0.338 4.508 4.170 -0.000 0.000 0.296 63 I C -1.024 175.452 176.117 0.598 0.000 0.987 63 I CA -0.395 61.232 61.300 0.545 0.000 1.180 63 I CB 1.540 39.811 38.000 0.453 0.000 1.340 63 I HN 0.709 nan 8.210 nan 0.000 0.455 64 W N 7.336 128.783 121.300 0.245 0.000 2.417 64 W HA 0.466 5.126 4.660 -0.000 0.000 0.315 64 W C -0.509 176.143 176.519 0.221 0.000 1.045 64 W CA -0.627 56.828 57.345 0.182 0.000 1.221 64 W CB 0.776 30.293 29.460 0.095 0.000 1.309 64 W HN 0.283 nan 8.180 nan 0.000 0.453 65 Y N 0.825 121.278 120.300 0.256 0.000 2.669 65 Y HA 0.686 5.236 4.550 -0.000 0.000 0.335 65 Y C 0.020 175.982 175.900 0.102 0.000 1.116 65 Y CA -1.248 56.947 58.100 0.158 0.000 1.081 65 Y CB 1.494 40.018 38.460 0.106 0.000 1.297 65 Y HN 0.365 nan 8.280 nan 0.000 0.484 66 N N -1.025 117.801 118.700 0.210 0.000 2.500 66 N HA 0.051 4.791 4.740 -0.000 0.000 0.292 66 N C 0.860 176.423 175.510 0.087 0.000 0.775 66 N CA 1.243 54.332 53.050 0.066 0.000 1.052 66 N CB 0.151 38.657 38.487 0.032 0.000 1.737 66 N HN 0.588 nan 8.380 nan 0.000 1.182 67 S N -0.438 115.229 115.700 -0.055 0.000 2.341 67 S HA 0.013 4.483 4.470 -0.000 0.000 0.204 67 S C -0.321 174.194 174.600 -0.140 0.000 1.038 67 S CA 1.068 59.148 58.200 -0.201 0.000 1.013 67 S CB -0.683 62.222 63.200 -0.491 0.000 0.994 67 S HN 0.652 nan 8.310 nan 0.000 0.430 68 H N 1.234 120.349 119.070 0.074 0.000 2.562 68 H HA 0.543 5.099 4.556 -0.000 0.000 0.314 68 H C -2.887 172.352 175.328 -0.148 0.000 1.079 68 H CA -2.643 53.393 56.048 -0.020 0.000 1.349 68 H CB -0.662 29.072 29.762 -0.047 0.000 1.432 68 H HN 0.089 nan 8.280 nan 0.000 0.479 69 P HA 0.080 nan 4.420 nan 0.000 0.265 69 P C -0.100 176.832 177.300 -0.614 0.000 1.187 69 P CA 0.090 62.713 63.100 -0.795 0.000 0.766 69 P CB 0.744 32.188 31.700 -0.426 0.000 0.820 70 A N 2.173 124.495 122.820 -0.829 0.000 2.606 70 A HA 0.156 4.476 4.320 -0.000 0.000 0.290 70 A C 0.910 178.380 177.584 -0.190 0.000 1.174 70 A CA -0.135 51.705 52.037 -0.329 0.000 0.958 70 A CB -0.402 18.544 19.000 -0.090 0.000 1.194 70 A HN 0.341 nan 8.150 nan 0.000 0.526 71 D N 0.442 120.709 120.400 -0.222 0.000 2.219 71 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 71 D C 1.558 177.837 176.300 -0.036 0.000 0.970 71 D CA 1.293 55.243 54.000 -0.084 0.000 0.851 71 D CB 0.070 40.817 40.800 -0.089 0.000 0.943 71 D HN 0.637 nan 8.370 nan 0.000 0.488 72 E N 0.044 120.198 120.200 -0.076 0.000 2.208 72 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 72 E C 1.733 178.334 176.600 0.002 0.000 0.988 72 E CA 0.563 56.940 56.400 -0.038 0.000 0.828 72 E CB 0.202 29.855 29.700 -0.078 0.000 0.763 72 E HN 0.184 nan 8.360 nan 0.000 0.478 73 K N 0.137 120.491 120.400 -0.076 0.000 2.103 73 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 73 K C 2.094 178.870 176.600 0.293 0.000 1.052 73 K CA 0.928 57.182 56.287 -0.055 0.000 0.945 73 K CB -0.002 32.211 32.500 -0.479 0.000 0.722 73 K HN 0.032 nan 8.250 nan 0.000 0.443 74 A N 1.720 124.672 122.820 0.219 0.000 1.858 74 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 74 A C 2.095 179.813 177.584 0.223 0.000 1.190 74 A CA 1.633 53.826 52.037 0.259 0.000 0.617 74 A CB -0.532 18.585 19.000 0.195 0.000 0.827 74 A HN 0.386 nan 8.150 nan 0.000 0.443 75 E N -0.712 119.580 120.200 0.152 0.000 2.130 75 E HA -0.336 4.014 4.350 -0.000 0.000 0.196 75 E C 1.802 178.490 176.600 0.146 0.000 0.998 75 E CA 1.877 58.346 56.400 0.115 0.000 0.806 75 E CB -0.331 29.410 29.700 0.069 0.000 0.738 75 E HN 0.844 nan 8.360 nan 0.000 0.459 76 H N 0.244 119.388 119.070 0.124 0.000 2.389 76 H HA -0.004 4.552 4.556 -0.000 0.000 0.299 76 H C 2.214 177.660 175.328 0.197 0.000 1.081 76 H CA 1.618 57.754 56.048 0.147 0.000 1.345 76 H CB -0.135 29.746 29.762 0.198 0.000 1.393 76 H HN 0.129 nan 8.280 nan 0.000 0.520 77 L N 0.107 121.536 121.223 0.344 0.000 2.131 77 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 77 L C 2.445 179.447 176.870 0.220 0.000 1.092 77 L CA 1.330 56.395 54.840 0.376 0.000 0.759 77 L CB -0.441 41.869 42.059 0.417 0.000 0.903 77 L HN 0.496 nan 8.230 nan 0.000 0.435 78 Q N 0.062 119.939 119.800 0.130 0.000 2.083 78 Q HA -0.173 4.167 4.340 -0.000 0.000 0.198 78 Q C 2.196 178.178 176.000 -0.030 0.000 0.969 78 Q CA 1.173 57.009 55.803 0.055 0.000 0.838 78 Q CB -0.019 28.746 28.738 0.046 0.000 0.900 78 Q HN 0.490 nan 8.270 nan 0.000 0.436 79 K N 0.081 120.432 120.400 -0.082 0.000 2.057 79 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 79 K C 2.129 178.586 176.600 -0.238 0.000 1.050 79 K CA 1.632 57.839 56.287 -0.133 0.000 0.935 79 K CB -0.041 32.388 32.500 -0.119 0.000 0.715 79 K HN 0.149 nan 8.250 nan 0.000 0.439 80 T N -0.310 113.974 114.554 -0.450 0.000 2.942 80 T HA -0.059 4.291 4.350 -0.000 0.000 0.265 80 T C 1.186 175.445 174.700 -0.735 0.000 1.062 80 T CA 1.072 62.723 62.100 -0.749 0.000 1.139 80 T CB -0.076 67.999 68.868 -1.322 0.000 0.883 80 T HN 0.274 nan 8.240 nan 0.000 0.468 81 Y N -0.226 120.033 120.300 -0.069 0.000 2.432 81 Y HA 0.445 4.995 4.550 -0.000 0.000 0.252 81 Y C 1.692 177.582 175.900 -0.017 0.000 1.097 81 Y CA -0.449 57.635 58.100 -0.026 0.000 1.250 81 Y CB 0.583 39.042 38.460 -0.003 0.000 1.245 81 Y HN 0.215 nan 8.280 nan 0.000 0.522 82 G N 1.821 110.660 108.800 0.064 0.000 2.295 82 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.287 82 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.287 82 G C -0.527 174.379 174.900 0.010 0.000 1.055 82 G CA 0.529 45.636 45.100 0.013 0.000 0.922 82 G HN 0.243 nan 8.290 nan 0.000 0.503 83 V N 0.674 120.618 119.914 0.051 0.000 2.960 83 V HA 0.606 4.726 4.120 -0.000 0.000 0.315 83 V C 0.337 176.465 176.094 0.057 0.000 1.087 83 V CA -1.288 61.059 62.300 0.079 0.000 0.982 83 V CB 1.678 33.602 31.823 0.169 0.000 1.039 83 V HN 0.402 nan 8.190 nan 0.000 0.437 84 H N 2.641 121.840 119.070 0.215 0.000 2.767 84 H HA 0.428 4.984 4.556 -0.000 0.000 0.316 84 H C -0.276 175.294 175.328 0.404 0.000 1.059 84 H CA 0.180 56.377 56.048 0.250 0.000 1.461 84 H CB 1.435 31.323 29.762 0.210 0.000 1.475 84 H HN 0.515 nan 8.280 nan 0.000 0.531 85 S N 3.169 119.127 115.700 0.430 0.000 2.572 85 S HA 0.386 4.856 4.470 -0.000 0.000 0.274 85 S C -0.928 173.901 174.600 0.382 0.000 1.150 85 S CA -0.873 57.614 58.200 0.477 0.000 0.944 85 S CB 1.683 65.101 63.200 0.364 0.000 1.071 85 S HN 0.711 nan 8.310 nan 0.000 0.479 86 K N 2.236 122.920 120.400 0.474 0.000 2.435 86 K HA 0.819 5.139 4.320 -0.000 0.000 0.251 86 K C -1.162 175.527 176.600 0.148 0.000 0.954 86 K CA -0.797 55.613 56.287 0.205 0.000 0.820 86 K CB 1.948 34.485 32.500 0.062 0.000 1.292 86 K HN 0.695 nan 8.250 nan 0.000 0.436 87 A N 2.271 125.067 122.820 -0.040 0.000 2.325 87 A HA 0.656 4.976 4.320 -0.000 0.000 0.333 87 A C -1.726 175.743 177.584 -0.191 0.000 1.155 87 A CA -0.444 51.660 52.037 0.112 0.000 0.814 87 A CB 0.420 19.586 19.000 0.276 0.000 1.206 87 A HN 0.612 nan 8.150 nan 0.000 0.482 88 Y N 0.584 120.906 120.300 0.037 0.000 2.373 88 Y HA 0.419 4.969 4.550 -0.000 0.000 0.336 88 Y C 0.196 175.613 175.900 -0.804 0.000 0.979 88 Y CA -0.623 57.290 58.100 -0.311 0.000 1.080 88 Y CB 2.084 40.281 38.460 -0.439 0.000 1.190 88 Y HN 0.715 nan 8.280 nan 0.000 0.446 89 K N 3.049 122.956 120.400 -0.822 0.000 2.349 89 K HA 0.549 4.869 4.320 -0.000 0.000 0.288 89 K C -1.211 175.135 176.600 -0.423 0.000 1.058 89 K CA -0.076 55.644 56.287 -0.945 0.000 0.953 89 K CB 0.310 32.469 32.500 -0.567 0.000 0.997 89 K HN 0.774 nan 8.250 nan 0.000 0.477 90 C N 4.872 123.985 119.300 -0.312 0.000 2.701 90 C HA 0.374 4.834 4.460 -0.000 0.000 0.336 90 C C -1.118 173.876 174.990 0.007 0.000 1.123 90 C CA -1.070 57.861 59.018 -0.145 0.000 1.326 90 C CB 0.956 28.556 27.740 -0.233 0.000 1.833 90 C HN 0.972 nan 8.230 nan 0.000 0.473 91 N N 3.775 122.490 118.700 0.025 0.000 2.415 91 N HA 0.117 4.857 4.740 -0.000 0.000 0.250 91 N C 0.660 176.262 175.510 0.153 0.000 1.127 91 N CA -0.256 52.838 53.050 0.073 0.000 0.945 91 N CB 0.598 39.109 38.487 0.041 0.000 1.196 91 N HN 0.786 nan 8.380 nan 0.000 0.499 92 I N 2.524 123.221 120.570 0.212 0.000 2.700 92 I HA -0.113 4.057 4.170 -0.000 0.000 0.261 92 I C 1.105 177.397 176.117 0.292 0.000 1.219 92 I CA 1.310 62.788 61.300 0.296 0.000 1.463 92 I CB 0.128 38.284 38.000 0.260 0.000 1.092 92 I HN 0.405 nan 8.210 nan 0.000 0.452 93 S N -0.486 115.352 115.700 0.230 0.000 2.556 93 S HA 0.089 4.559 4.470 -0.000 0.000 0.216 93 S C 0.410 175.165 174.600 0.260 0.000 0.970 93 S CA -0.112 58.259 58.200 0.284 0.000 0.912 93 S CB -0.352 62.948 63.200 0.166 0.000 0.790 93 S HN 0.489 nan 8.310 nan 0.000 0.504 94 D N 1.875 122.358 120.400 0.138 0.000 2.428 94 D HA 0.288 4.928 4.640 -0.000 0.000 0.221 94 D C -1.938 174.294 176.300 -0.115 0.000 1.123 94 D CA -2.456 51.541 54.000 -0.005 0.000 0.869 94 D CB 1.394 42.196 40.800 0.003 0.000 1.032 94 D HN -0.072 nan 8.370 nan 0.000 0.506 95 P HA -0.178 nan 4.420 nan 0.000 0.216 95 P C 1.209 178.386 177.300 -0.205 0.000 1.150 95 P CA 1.214 63.956 63.100 -0.597 0.000 0.843 95 P CB 0.277 31.478 31.700 -0.831 0.000 0.787 96 K N -0.759 119.551 120.400 -0.150 0.000 2.147 96 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 96 K C 2.280 178.857 176.600 -0.038 0.000 1.049 96 K CA 1.409 57.652 56.287 -0.074 0.000 0.936 96 K CB -0.366 32.095 32.500 -0.065 0.000 0.722 96 K HN -0.033 nan 8.250 nan 0.000 0.446 97 S N -0.341 115.343 115.700 -0.028 0.000 2.377 97 S HA -0.042 4.427 4.470 -0.000 0.000 0.223 97 S C 1.764 176.373 174.600 0.016 0.000 1.030 97 S CA 0.742 58.935 58.200 -0.012 0.000 0.970 97 S CB 0.040 63.239 63.200 -0.002 0.000 0.830 97 S HN 0.161 nan 8.310 nan 0.000 0.473 98 V N 1.970 121.941 119.914 0.094 0.000 2.343 98 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 98 V C 2.455 178.636 176.094 0.146 0.000 1.051 98 V CA 2.190 64.620 62.300 0.218 0.000 1.036 98 V CB -0.671 31.355 31.823 0.338 0.000 0.654 98 V HN 0.589 nan 8.190 nan 0.000 0.451 99 E N 0.150 120.399 120.200 0.082 0.000 2.077 99 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 99 E C 2.172 178.778 176.600 0.011 0.000 0.989 99 E CA 1.619 58.050 56.400 0.053 0.000 0.800 99 E CB -0.050 29.674 29.700 0.040 0.000 0.746 99 E HN 0.721 nan 8.360 nan 0.000 0.452 100 E N -0.419 119.774 120.200 -0.011 0.000 2.072 100 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 100 E C 2.127 178.685 176.600 -0.069 0.000 0.982 100 E CA 1.564 57.945 56.400 -0.032 0.000 0.803 100 E CB 0.035 29.716 29.700 -0.032 0.000 0.755 100 E HN 0.258 nan 8.360 nan 0.000 0.453 101 T N 1.897 116.377 114.554 -0.123 0.000 2.708 101 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 101 T C 1.918 176.455 174.700 -0.273 0.000 1.037 101 T CA 0.899 62.822 62.100 -0.295 0.000 1.146 101 T CB -0.102 68.435 68.868 -0.551 0.000 0.865 101 T HN 0.070 nan 8.240 nan 0.000 0.435 102 I N 1.668 122.201 120.570 -0.061 0.000 2.127 102 I HA -0.130 4.040 4.170 -0.000 0.000 0.241 102 I C 2.658 178.758 176.117 -0.028 0.000 1.075 102 I CA 1.339 62.658 61.300 0.033 0.000 1.334 102 I CB -1.546 36.504 38.000 0.083 0.000 1.040 102 I HN 0.191 nan 8.210 nan 0.000 0.405 103 S N 0.311 115.991 115.700 -0.032 0.000 2.383 103 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 103 S C 1.904 176.495 174.600 -0.014 0.000 1.030 103 S CA 1.421 59.607 58.200 -0.023 0.000 1.002 103 S CB -0.253 62.934 63.200 -0.020 0.000 0.829 103 S HN 0.415 nan 8.310 nan 0.000 0.467 104 Q N 1.571 121.348 119.800 -0.039 0.000 2.079 104 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 104 Q C 2.049 178.066 176.000 0.028 0.000 0.974 104 Q CA 1.673 57.478 55.803 0.004 0.000 0.840 104 Q CB -0.415 28.337 28.738 0.023 0.000 0.898 104 Q HN 0.598 nan 8.270 nan 0.000 0.430 105 Q N -0.133 119.592 119.800 -0.124 0.000 2.050 105 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 105 Q C 2.064 178.193 176.000 0.215 0.000 0.980 105 Q CA 1.509 57.321 55.803 0.016 0.000 0.840 105 Q CB -0.213 28.421 28.738 -0.173 0.000 0.898 105 Q HN 0.525 nan 8.270 nan 0.000 0.424 106 E N 1.192 121.455 120.200 0.105 0.000 2.070 106 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 106 E C 1.807 178.476 176.600 0.116 0.000 1.004 106 E CA 1.287 57.752 56.400 0.109 0.000 0.805 106 E CB 0.125 29.851 29.700 0.043 0.000 0.744 106 E HN 0.191 nan 8.360 nan 0.000 0.451 107 K N 0.072 120.521 120.400 0.081 0.000 2.097 107 K HA -0.140 4.179 4.320 -0.000 0.000 0.206 107 K C 1.846 178.482 176.600 0.061 0.000 1.049 107 K CA 1.453 57.775 56.287 0.058 0.000 0.933 107 K CB 0.013 32.536 32.500 0.039 0.000 0.717 107 K HN 0.131 nan 8.250 nan 0.000 0.442 108 D N -0.323 120.139 120.400 0.103 0.000 2.144 108 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 108 D C 1.294 177.504 176.300 -0.151 0.000 0.978 108 D CA 1.175 55.181 54.000 0.011 0.000 0.833 108 D CB 0.056 40.928 40.800 0.120 0.000 0.961 108 D HN 0.131 nan 8.370 nan 0.000 0.470 109 F N -1.231 118.754 119.950 0.057 0.000 2.717 109 F HA 0.291 4.818 4.527 -0.000 0.000 0.297 109 F C 2.021 177.824 175.800 0.006 0.000 1.113 109 F CA 0.457 58.476 58.000 0.032 0.000 1.319 109 F CB 1.002 40.048 39.000 0.076 0.000 1.097 109 F HN 0.063 nan 8.300 nan 0.000 0.595 110 G N -0.238 108.658 108.800 0.160 0.000 2.358 110 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.224 110 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.224 110 G C 0.540 175.499 174.900 0.097 0.000 1.073 110 G CA 0.353 45.508 45.100 0.092 0.000 0.635 110 G HN 0.478 nan 8.290 nan 0.000 0.509 111 T N -0.396 114.241 114.554 0.139 0.000 2.661 111 T HA 0.609 4.959 4.350 -0.000 0.000 0.305 111 T C -1.986 172.795 174.700 0.136 0.000 1.441 111 T CA -0.068 62.100 62.100 0.114 0.000 0.999 111 T CB 1.266 70.187 68.868 0.088 0.000 1.650 111 T HN 0.733 nan 8.240 nan 0.000 0.489 112 I N 2.568 123.229 120.570 0.152 0.000 2.512 112 I HA 0.355 4.525 4.170 -0.000 0.000 0.287 112 I C -0.141 176.170 176.117 0.322 0.000 1.069 112 I CA -0.521 60.898 61.300 0.198 0.000 1.056 112 I CB 2.025 40.159 38.000 0.224 0.000 1.229 112 I HN 0.742 nan 8.210 nan 0.000 0.429 113 D N 3.607 124.136 120.400 0.215 0.000 2.379 113 D HA 0.128 4.768 4.640 -0.000 0.000 0.218 113 D C 0.351 176.725 176.300 0.122 0.000 1.006 113 D CA 1.143 55.214 54.000 0.118 0.000 0.893 113 D CB 1.692 42.498 40.800 0.011 0.000 1.019 113 D HN 0.171 nan 8.370 nan 0.000 0.503 114 V N 1.270 121.300 119.914 0.193 0.000 2.588 114 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 114 V C -1.154 175.154 176.094 0.357 0.000 1.042 114 V CA -0.861 61.557 62.300 0.197 0.000 0.877 114 V CB 2.500 34.296 31.823 -0.044 0.000 0.996 114 V HN -0.084 nan 8.190 nan 0.000 0.425 115 F N 4.108 124.234 119.950 0.292 0.000 2.547 115 F HA 0.763 5.290 4.527 -0.000 0.000 0.316 115 F C -0.618 175.290 175.800 0.179 0.000 1.121 115 F CA -0.569 57.555 58.000 0.206 0.000 0.911 115 F CB 1.987 41.088 39.000 0.167 0.000 1.179 115 F HN 0.257 nan 8.300 nan 0.000 0.443 116 V N 5.313 125.079 119.914 -0.247 0.000 2.378 116 V HA 0.650 4.770 4.120 -0.000 0.000 0.288 116 V C -0.247 175.694 176.094 -0.256 0.000 1.016 116 V CA -0.817 61.443 62.300 -0.066 0.000 0.840 116 V CB 1.283 33.098 31.823 -0.013 0.000 0.994 116 V HN 0.904 nan 8.190 nan 0.000 0.431 117 A N 4.556 127.403 122.820 0.046 0.000 2.366 117 A HA 0.499 4.819 4.320 -0.000 0.000 0.322 117 A C 0.147 177.729 177.584 -0.003 0.000 1.397 117 A CA -0.424 51.633 52.037 0.034 0.000 0.984 117 A CB -0.171 18.938 19.000 0.181 0.000 1.149 117 A HN 0.746 nan 8.150 nan 0.000 0.540 118 N N 2.387 121.040 118.700 -0.078 0.000 2.589 118 N HA 0.342 5.082 4.740 -0.000 0.000 0.232 118 N C -0.032 175.469 175.510 -0.016 0.000 1.015 118 N CA 0.091 53.122 53.050 -0.030 0.000 0.931 118 N CB 1.658 40.114 38.487 -0.052 0.000 1.150 118 N HN 0.730 nan 8.380 nan 0.000 0.512 119 A N 1.409 124.234 122.820 0.009 0.000 2.488 119 A HA 0.400 4.720 4.320 -0.000 0.000 0.249 119 A C 1.096 178.701 177.584 0.034 0.000 1.083 119 A CA -0.308 51.739 52.037 0.017 0.000 0.768 119 A CB 0.098 19.106 19.000 0.014 0.000 1.017 119 A HN 0.543 nan 8.150 nan 0.000 0.496 120 G N 0.862 109.688 108.800 0.042 0.000 2.321 120 G HA2 0.403 4.363 3.960 -0.000 0.000 0.237 120 G HA3 0.403 4.363 3.960 -0.000 0.000 0.237 120 G C -0.220 174.708 174.900 0.048 0.000 1.282 120 G CA -0.060 45.070 45.100 0.050 0.000 0.886 120 G HN 0.920 nan 8.290 nan 0.000 0.528 121 V N 2.759 122.713 119.914 0.067 0.000 2.417 121 V HA 0.625 4.744 4.120 -0.000 0.000 0.291 121 V C 0.677 176.804 176.094 0.055 0.000 1.024 121 V CA -0.256 62.109 62.300 0.108 0.000 0.861 121 V CB 1.194 33.137 31.823 0.199 0.000 0.985 121 V HN 1.154 nan 8.190 nan 0.000 0.436 122 T N 0.944 115.519 114.554 0.035 0.000 2.841 122 T HA 0.913 5.263 4.350 -0.000 0.000 0.276 122 T C -0.988 173.758 174.700 0.077 0.000 1.003 122 T CA -0.740 61.281 62.100 -0.131 0.000 0.995 122 T CB 2.343 71.122 68.868 -0.148 0.000 1.260 122 T HN 1.144 nan 8.240 nan 0.000 0.581 123 W N -1.071 120.156 121.300 -0.122 0.000 3.338 123 W HA 0.501 5.161 4.660 -0.000 0.000 0.299 123 W C -0.718 175.725 176.519 -0.127 0.000 1.226 123 W CA -0.633 56.610 57.345 -0.171 0.000 1.183 123 W CB -0.338 28.914 29.460 -0.346 0.000 1.360 123 W HN 0.959 nan 8.180 nan 0.000 0.569 124 T N 0.029 114.662 114.554 0.132 0.000 2.860 124 T HA 0.474 4.824 4.350 -0.000 0.000 0.299 124 T C -0.448 174.303 174.700 0.085 0.000 1.045 124 T CA 0.034 62.164 62.100 0.050 0.000 1.071 124 T CB 1.700 70.595 68.868 0.046 0.000 0.985 124 T HN 0.827 nan 8.240 nan 0.000 0.537 125 Q N 0.261 120.077 119.800 0.027 0.000 2.334 125 Q HA 0.547 4.887 4.340 -0.000 0.000 0.249 125 Q C -0.255 175.759 176.000 0.024 0.000 0.909 125 Q CA -0.344 55.484 55.803 0.041 0.000 0.823 125 Q CB 1.130 29.869 28.738 0.001 0.000 1.353 125 Q HN 1.009 nan 8.270 nan 0.000 0.433 126 G N 2.364 111.186 108.800 0.036 0.000 2.945 126 G HA2 0.418 4.378 3.960 -0.000 0.000 0.156 126 G HA3 0.418 4.378 3.960 -0.000 0.000 0.156 126 G C -1.422 173.492 174.900 0.024 0.000 1.375 126 G CA -0.226 44.889 45.100 0.025 0.000 1.039 126 G HN 0.666 nan 8.290 nan 0.000 0.586 127 P HA 0.154 nan 4.420 nan 0.000 0.221 127 P C -0.251 177.065 177.300 0.027 0.000 1.155 127 P CA 0.995 64.107 63.100 0.021 0.000 0.812 127 P CB 0.309 32.019 31.700 0.016 0.000 0.801 128 E N -1.114 119.105 120.200 0.032 0.000 2.430 128 E HA 0.604 4.953 4.350 -0.000 0.000 0.279 128 E C -0.443 176.184 176.600 0.046 0.000 1.003 128 E CA -0.964 55.458 56.400 0.036 0.000 0.801 128 E CB 0.569 30.286 29.700 0.028 0.000 1.313 128 E HN -0.099 nan 8.360 nan 0.000 0.459 129 I N -0.635 119.966 120.570 0.051 0.000 3.861 129 I HA 0.464 4.634 4.170 -0.000 0.000 0.262 129 I C 0.078 176.220 176.117 0.041 0.000 1.269 129 I CA -1.304 60.031 61.300 0.059 0.000 1.140 129 I CB 0.563 38.613 38.000 0.082 0.000 1.424 129 I HN 0.415 nan 8.210 nan 0.000 0.527 140 I N 4.627 125.222 120.570 0.042 0.000 2.330 140 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 140 I C 0.043 176.169 176.117 0.014 0.000 1.001 140 I CA -1.311 60.007 61.300 0.031 0.000 1.193 140 I CB 1.476 39.487 38.000 0.019 0.000 1.345 140 I HN 0.226 nan 8.210 nan 0.000 0.461 141 I N 3.507 124.090 120.570 0.021 0.000 2.577 141 I HA 0.741 4.911 4.170 -0.000 0.000 0.305 141 I C -0.059 176.096 176.117 0.063 0.000 0.986 141 I CA -0.238 61.103 61.300 0.068 0.000 1.189 141 I CB 2.043 40.082 38.000 0.065 0.000 1.355 141 I HN 0.580 nan 8.210 nan 0.000 0.476 142 S N 4.525 120.274 115.700 0.082 0.000 2.557 142 S HA 0.577 5.047 4.470 -0.000 0.000 0.291 142 S C -0.717 173.908 174.600 0.042 0.000 1.116 142 S CA -0.759 57.465 58.200 0.041 0.000 0.992 142 S CB 1.646 64.858 63.200 0.019 0.000 1.028 142 S HN 0.875 nan 8.310 nan 0.000 0.484 143 V N 1.942 121.870 119.914 0.024 0.000 2.465 143 V HA 0.433 4.553 4.120 -0.000 0.000 0.279 143 V C -0.364 175.734 176.094 0.005 0.000 1.045 143 V CA -0.375 61.937 62.300 0.020 0.000 0.938 143 V CB 1.142 32.973 31.823 0.013 0.000 0.986 143 V HN 1.055 nan 8.190 nan 0.000 0.467 144 D N 4.943 125.347 120.400 0.006 0.000 2.558 144 D HA 0.073 4.713 4.640 -0.000 0.000 0.221 144 D C 0.860 177.141 176.300 -0.031 0.000 1.143 144 D CA -0.125 53.870 54.000 -0.008 0.000 1.010 144 D CB 0.483 41.289 40.800 0.009 0.000 1.068 144 D HN 0.568 nan 8.370 nan 0.000 0.511 145 L N 3.505 124.704 121.223 -0.040 0.000 2.127 145 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 145 L C 1.671 178.478 176.870 -0.104 0.000 1.089 145 L CA 1.457 56.270 54.840 -0.046 0.000 0.757 145 L CB -0.372 41.669 42.059 -0.030 0.000 0.899 145 L HN 0.392 nan 8.230 nan 0.000 0.434 146 N N -0.243 118.346 118.700 -0.185 0.000 2.104 146 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 146 N C 1.746 176.806 175.510 -0.750 0.000 1.024 146 N CA 1.542 54.323 53.050 -0.449 0.000 0.853 146 N CB -0.547 37.733 38.487 -0.344 0.000 1.008 146 N HN 0.547 nan 8.380 nan 0.000 0.424 147 G N 1.402 110.006 108.800 -0.326 0.000 2.422 147 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.218 147 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.218 147 G C 1.803 176.677 174.900 -0.042 0.000 1.146 147 G CA 0.622 45.665 45.100 -0.096 0.000 0.769 147 G HN 0.153 nan 8.290 nan 0.000 0.547 148 V N -0.126 119.757 119.914 -0.053 0.000 2.255 148 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 148 V C 2.253 178.347 176.094 -0.001 0.000 1.051 148 V CA 1.881 64.180 62.300 -0.003 0.000 1.018 148 V CB -0.874 30.948 31.823 -0.002 0.000 0.641 148 V HN 0.417 nan 8.190 nan 0.000 0.445 149 Y N 0.271 120.466 120.300 -0.174 0.000 2.069 149 Y HA -0.348 4.202 4.550 -0.000 0.000 0.278 149 Y C 2.460 178.366 175.900 0.009 0.000 1.175 149 Y CA 2.047 60.069 58.100 -0.129 0.000 1.134 149 Y CB -0.719 37.609 38.460 -0.221 0.000 0.965 149 Y HN 0.328 nan 8.280 nan 0.000 0.498 150 Y N -2.257 118.228 120.300 0.310 0.000 2.165 150 Y HA -0.349 4.201 4.550 -0.000 0.000 0.286 150 Y C 2.903 178.898 175.900 0.158 0.000 1.155 150 Y CA 0.711 58.953 58.100 0.237 0.000 1.164 150 Y CB -1.097 37.471 38.460 0.181 0.000 0.978 150 Y HN 0.181 nan 8.280 nan 0.000 0.513 151 C N 0.097 119.530 119.300 0.221 0.000 2.413 151 C HA -0.236 4.224 4.460 -0.000 0.000 0.277 151 C C 3.133 178.002 174.990 -0.202 0.000 1.228 151 C CA 1.837 60.869 59.018 0.022 0.000 1.731 151 C CB -1.250 26.525 27.740 0.058 0.000 2.042 151 C HN 0.725 nan 8.230 nan 0.000 0.468 152 S N -0.207 115.423 115.700 -0.115 0.000 2.382 152 S HA -0.263 4.207 4.470 -0.000 0.000 0.228 152 S C 1.593 176.252 174.600 0.097 0.000 1.027 152 S CA 1.925 60.093 58.200 -0.053 0.000 0.991 152 S CB -0.995 62.124 63.200 -0.135 0.000 0.823 152 S HN 0.828 nan 8.310 nan 0.000 0.469 153 H N 2.781 121.829 119.070 -0.036 0.000 2.290 153 H HA -0.039 4.517 4.556 -0.000 0.000 0.298 153 H C 2.115 177.429 175.328 -0.024 0.000 1.087 153 H CA 2.310 58.370 56.048 0.019 0.000 1.291 153 H CB -0.516 29.298 29.762 0.086 0.000 1.369 153 H HN 0.365 nan 8.280 nan 0.000 0.492 154 N N -0.099 118.525 118.700 -0.126 0.000 2.142 154 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 154 N C 2.010 177.303 175.510 -0.361 0.000 1.023 154 N CA 1.326 54.240 53.050 -0.226 0.000 0.852 154 N CB -0.150 38.306 38.487 -0.052 0.000 0.998 154 N HN 0.359 nan 8.380 nan 0.000 0.424 155 I N 1.458 121.747 120.570 -0.469 0.000 2.353 155 I HA -0.044 4.126 4.170 -0.000 0.000 0.248 155 I C 2.209 177.751 176.117 -0.958 0.000 1.119 155 I CA 0.760 61.605 61.300 -0.758 0.000 1.417 155 I CB -0.760 36.595 38.000 -1.075 0.000 1.078 155 I HN 0.038 nan 8.210 nan 0.000 0.421 156 G N 0.241 108.555 108.800 -0.810 0.000 2.469 156 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 156 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 156 G C 1.803 176.216 174.900 -0.811 0.000 1.150 156 G CA 1.135 45.509 45.100 -1.209 0.000 0.763 156 G HN 0.353 nan 8.290 nan 0.000 0.561 157 K N -0.062 119.989 120.400 -0.581 0.000 2.032 157 K HA 0.019 4.338 4.320 -0.000 0.000 0.209 157 K C 2.449 178.800 176.600 -0.415 0.000 1.048 157 K CA 1.171 57.181 56.287 -0.462 0.000 0.927 157 K CB -0.282 32.003 32.500 -0.359 0.000 0.712 157 K HN 0.344 nan 8.250 nan 0.000 0.441 158 I N 0.195 120.542 120.570 -0.372 0.000 2.163 158 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 158 I C 2.085 178.130 176.117 -0.120 0.000 1.085 158 I CA 1.495 62.656 61.300 -0.232 0.000 1.347 158 I CB -0.316 37.565 38.000 -0.200 0.000 1.044 158 I HN 0.160 nan 8.210 nan 0.000 0.408 159 F N 0.923 120.668 119.950 -0.342 0.000 2.134 159 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 159 F C 2.745 178.253 175.800 -0.487 0.000 1.097 159 F CA 0.979 58.813 58.000 -0.277 0.000 1.264 159 F CB -0.250 38.645 39.000 -0.175 0.000 1.001 159 F HN 0.010 nan 8.300 nan 0.000 0.479 160 K N 1.133 121.020 120.400 -0.855 0.000 2.026 160 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 160 K C 2.171 178.439 176.600 -0.553 0.000 1.048 160 K CA 1.391 56.882 56.287 -1.327 0.000 0.929 160 K CB -0.174 31.499 32.500 -1.379 0.000 0.713 160 K HN 0.000 nan 8.250 nan 0.000 0.439 161 K N 0.489 120.668 120.400 -0.368 0.000 2.103 161 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 161 K C 1.184 177.704 176.600 -0.134 0.000 1.048 161 K CA 2.044 58.206 56.287 -0.208 0.000 0.930 161 K CB -0.075 32.327 32.500 -0.162 0.000 0.716 161 K HN 0.289 nan 8.250 nan 0.000 0.444 162 N N -1.158 117.480 118.700 -0.103 0.000 2.373 162 N HA 0.040 4.780 4.740 -0.000 0.000 0.181 162 N C 0.648 176.136 175.510 -0.036 0.000 1.082 162 N CA 0.468 53.492 53.050 -0.044 0.000 0.885 162 N CB 0.669 39.158 38.487 0.003 0.000 0.977 162 N HN 0.351 nan 8.380 nan 0.000 0.462 163 G N 1.614 110.387 108.800 -0.045 0.000 2.187 163 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.261 163 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.261 163 G C -0.148 174.776 174.900 0.039 0.000 1.000 163 G CA 1.129 46.247 45.100 0.031 0.000 0.718 163 G HN 0.545 nan 8.290 nan 0.000 0.519 164 K N -1.617 118.775 120.400 -0.015 0.000 2.546 164 K HA 0.751 5.071 4.320 -0.000 0.000 0.264 164 K C -0.362 176.003 176.600 -0.392 0.000 0.937 164 K CA -0.565 55.648 56.287 -0.124 0.000 0.833 164 K CB 2.100 34.537 32.500 -0.104 0.000 1.378 164 K HN 1.456 nan 8.250 nan 0.000 0.432 165 G N 0.139 108.559 108.800 -0.633 0.000 2.429 165 G HA2 0.362 4.322 3.960 -0.000 0.000 0.300 165 G HA3 0.362 4.322 3.960 -0.000 0.000 0.300 165 G C -1.904 172.520 174.900 -0.793 0.000 1.598 165 G CA -0.657 43.548 45.100 -1.491 0.000 0.863 165 G HN 0.483 nan 8.290 nan 0.000 0.614 166 S N 0.642 116.038 115.700 -0.507 0.000 2.605 166 S HA 0.698 5.168 4.470 -0.000 0.000 0.308 166 S C -0.753 173.985 174.600 0.230 0.000 1.113 166 S CA -0.737 57.407 58.200 -0.093 0.000 1.049 166 S CB 1.036 64.177 63.200 -0.099 0.000 1.001 166 S HN 0.924 nan 8.310 nan 0.000 0.480 167 L N 6.882 128.301 121.223 0.327 0.000 2.343 167 L HA 0.635 4.975 4.340 -0.000 0.000 0.278 167 L C -1.686 175.312 176.870 0.213 0.000 0.996 167 L CA -0.589 54.503 54.840 0.420 0.000 0.831 167 L CB 1.024 43.418 42.059 0.559 0.000 1.232 167 L HN 0.692 nan 8.230 nan 0.000 0.413 168 I N 5.978 126.683 120.570 0.225 0.000 2.339 168 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 168 I C 0.095 176.299 176.117 0.145 0.000 0.994 168 I CA -0.367 61.015 61.300 0.136 0.000 1.191 168 I CB 1.751 39.846 38.000 0.158 0.000 1.343 168 I HN 0.370 nan 8.210 nan 0.000 0.458 169 I N 5.276 125.886 120.570 0.067 0.000 2.321 169 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 169 I C 0.264 176.409 176.117 0.047 0.000 0.998 169 I CA -0.300 61.032 61.300 0.055 0.000 1.227 169 I CB 1.220 39.220 38.000 0.001 0.000 1.368 169 I HN 0.505 nan 8.210 nan 0.000 0.466 170 T N 5.205 119.812 114.554 0.089 0.000 2.834 170 T HA 0.164 4.514 4.350 -0.000 0.000 0.298 170 T C 0.573 175.294 174.700 0.035 0.000 0.966 170 T CA 0.238 62.394 62.100 0.094 0.000 1.141 170 T CB 1.273 70.227 68.868 0.144 0.000 0.905 170 T HN 0.741 nan 8.240 nan 0.000 0.535 171 S N 2.059 117.763 115.700 0.007 0.000 3.362 171 S HA 0.871 5.341 4.470 -0.000 0.000 0.235 171 S C -0.419 174.160 174.600 -0.035 0.000 1.026 171 S CA -0.150 58.041 58.200 -0.016 0.000 1.257 171 S CB 0.868 64.050 63.200 -0.029 0.000 1.187 171 S HN 0.949 nan 8.310 nan 0.000 0.660 172 S N 0.351 116.016 115.700 -0.058 0.000 2.615 172 S HA 0.524 4.994 4.470 -0.000 0.000 0.268 172 S C -1.031 173.501 174.600 -0.113 0.000 1.146 172 S CA -0.886 57.252 58.200 -0.104 0.000 0.818 172 S CB 0.502 63.636 63.200 -0.110 0.000 1.111 172 S HN 1.025 nan 8.310 nan 0.000 0.465 173 I N 0.159 120.623 120.570 -0.178 0.000 2.577 173 I HA 0.531 4.701 4.170 -0.000 0.000 0.300 173 I C 1.076 177.119 176.117 -0.123 0.000 0.990 173 I CA -0.383 60.828 61.300 -0.148 0.000 1.283 173 I CB 0.562 38.449 38.000 -0.187 0.000 1.411 173 I HN 0.786 nan 8.210 nan 0.000 0.515 174 S N 3.803 119.476 115.700 -0.045 0.000 2.400 174 S HA -0.102 4.368 4.470 -0.000 0.000 0.232 174 S C 1.686 176.295 174.600 0.015 0.000 1.025 174 S CA 1.435 59.636 58.200 0.001 0.000 0.993 174 S CB -0.546 62.671 63.200 0.029 0.000 0.808 174 S HN 0.985 nan 8.310 nan 0.000 0.478 175 G N 0.649 109.448 108.800 -0.002 0.000 2.920 175 G HA2 0.079 4.039 3.960 -0.000 0.000 0.208 175 G HA3 0.079 4.039 3.960 -0.000 0.000 0.208 175 G C 0.230 175.074 174.900 -0.093 0.000 1.159 175 G CA -0.208 44.936 45.100 0.074 0.000 0.784 175 G HN 0.378 nan 8.290 nan 0.000 0.535 176 K N 0.803 121.072 120.400 -0.219 0.000 2.307 176 K HA 0.471 4.791 4.320 -0.000 0.000 0.263 176 K C -0.304 176.249 176.600 -0.078 0.000 0.973 176 K CA -0.863 55.279 56.287 -0.242 0.000 0.846 176 K CB 0.999 33.165 32.500 -0.557 0.000 1.100 176 K HN -0.053 nan 8.250 nan 0.000 0.438 177 I N 5.358 125.935 120.570 0.012 0.000 2.460 177 I HA 0.048 4.218 4.170 -0.000 0.000 0.297 177 I C -0.707 175.413 176.117 0.004 0.000 1.139 177 I CA -0.331 60.987 61.300 0.031 0.000 1.340 177 I CB 0.189 38.225 38.000 0.060 0.000 1.444 177 I HN 0.173 nan 8.210 nan 0.000 0.557 178 V N 6.064 125.969 119.914 -0.015 0.000 2.487 178 V HA 0.358 4.477 4.120 -0.000 0.000 0.298 178 V C -0.025 176.059 176.094 -0.017 0.000 1.028 178 V CA -0.760 61.530 62.300 -0.017 0.000 0.860 178 V CB 1.627 33.428 31.823 -0.037 0.000 0.991 178 V HN 0.662 nan 8.190 nan 0.000 0.427 179 N N 2.821 121.510 118.700 -0.017 0.000 2.518 179 N HA 0.773 5.513 4.740 -0.000 0.000 0.284 179 N C -0.881 174.618 175.510 -0.019 0.000 1.230 179 N CA -0.891 52.140 53.050 -0.031 0.000 0.941 179 N CB 2.469 40.929 38.487 -0.046 0.000 1.219 179 N HN 0.772 nan 8.380 nan 0.000 0.560 180 I N -2.351 118.203 120.570 -0.027 0.000 2.693 180 I HA 0.501 4.671 4.170 -0.000 0.000 0.303 180 I C -2.331 173.768 176.117 -0.029 0.000 1.025 180 I CA -2.381 58.904 61.300 -0.024 0.000 1.086 180 I CB 2.421 40.406 38.000 -0.026 0.000 1.268 180 I HN 0.306 nan 8.210 nan 0.000 0.440 181 P HA -0.205 nan 4.420 nan 0.000 0.216 181 P C 0.857 178.139 177.300 -0.031 0.000 1.150 181 P CA 1.472 64.556 63.100 -0.026 0.000 0.843 181 P CB -0.049 31.638 31.700 -0.022 0.000 0.787 182 Q N -1.292 118.487 119.800 -0.036 0.000 2.320 182 Q HA 0.088 4.428 4.340 -0.000 0.000 0.201 182 Q C -0.016 175.960 176.000 -0.040 0.000 0.910 182 Q CA 0.536 56.316 55.803 -0.038 0.000 0.946 182 Q CB -0.053 28.659 28.738 -0.043 0.000 1.062 182 Q HN 0.243 nan 8.270 nan 0.000 0.503 183 L N 2.188 123.385 121.223 -0.043 0.000 2.551 183 L HA 0.295 4.635 4.340 -0.000 0.000 0.248 183 L C -0.783 176.043 176.870 -0.074 0.000 1.509 183 L CA 0.054 54.865 54.840 -0.049 0.000 0.842 183 L CB 1.481 43.517 42.059 -0.038 0.000 1.087 183 L HN 0.020 nan 8.230 nan 0.000 0.512 184 Q N 1.224 120.978 119.800 -0.077 0.000 2.286 184 Q HA 0.775 5.115 4.340 -0.000 0.000 0.257 184 Q C -0.138 175.763 176.000 -0.164 0.000 0.941 184 Q CA -0.100 55.643 55.803 -0.098 0.000 0.912 184 Q CB 1.835 30.533 28.738 -0.066 0.000 1.192 184 Q HN 0.529 nan 8.270 nan 0.000 0.410 185 A N 3.251 125.924 122.820 -0.246 0.000 2.597 185 A HA 0.472 4.792 4.320 -0.000 0.000 0.292 185 A C -2.524 174.817 177.584 -0.406 0.000 1.057 185 A CA -1.117 50.657 52.037 -0.439 0.000 0.674 185 A CB 1.079 19.547 19.000 -0.887 0.000 1.278 185 A HN 0.563 nan 8.150 nan 0.000 0.416 186 P HA 0.180 nan 4.420 nan 0.000 0.258 186 P C -0.694 176.591 177.300 -0.025 0.000 1.403 186 P CA 0.822 63.847 63.100 -0.125 0.000 0.826 186 P CB -0.855 30.842 31.700 -0.005 0.000 1.414 187 Y N -3.527 116.787 120.300 0.023 0.000 2.677 187 Y HA 0.522 5.072 4.550 -0.000 0.000 0.334 187 Y C -0.073 175.834 175.900 0.011 0.000 1.154 187 Y CA -1.966 56.148 58.100 0.022 0.000 1.070 187 Y CB -0.086 38.386 38.460 0.020 0.000 1.294 187 Y HN -0.353 nan 8.280 nan 0.000 0.475 188 N N 0.810 119.648 118.700 0.229 0.000 2.447 188 N HA 0.032 4.772 4.740 -0.000 0.000 0.263 188 N C 0.430 176.049 175.510 0.182 0.000 1.226 188 N CA 1.174 54.299 53.050 0.124 0.000 0.906 188 N CB 1.158 39.690 38.487 0.075 0.000 1.060 188 N HN 0.958 nan 8.380 nan 0.000 0.468 189 T N 0.015 114.610 114.554 0.069 0.000 2.975 189 T HA 0.262 4.612 4.350 -0.000 0.000 0.257 189 T C 1.474 176.194 174.700 0.032 0.000 1.003 189 T CA 0.260 62.401 62.100 0.069 0.000 0.932 189 T CB 0.205 69.076 68.868 0.004 0.000 1.087 189 T HN 0.357 nan 8.240 nan 0.000 0.512 190 A N 2.070 124.899 122.820 0.014 0.000 1.970 190 A HA 0.190 4.510 4.320 -0.000 0.000 0.216 190 A C 2.322 179.909 177.584 0.005 0.000 1.170 190 A CA 1.263 53.301 52.037 0.002 0.000 0.645 190 A CB -0.463 18.533 19.000 -0.007 0.000 0.816 190 A HN 0.458 nan 8.150 nan 0.000 0.447 191 K N -0.088 120.316 120.400 0.006 0.000 2.062 191 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 191 K C 2.133 178.740 176.600 0.012 0.000 1.051 191 K CA 1.083 57.371 56.287 0.000 0.000 0.941 191 K CB -0.293 32.202 32.500 -0.007 0.000 0.719 191 K HN 0.321 nan 8.250 nan 0.000 0.440 192 A N 1.163 123.998 122.820 0.025 0.000 1.933 192 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 192 A C 2.302 179.914 177.584 0.047 0.000 1.175 192 A CA 1.791 53.849 52.037 0.035 0.000 0.628 192 A CB -0.698 18.323 19.000 0.035 0.000 0.814 192 A HN 0.481 nan 8.150 nan 0.000 0.444 193 A N -1.131 121.707 122.820 0.030 0.000 1.902 193 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 193 A C 2.294 179.910 177.584 0.053 0.000 1.181 193 A CA 1.710 53.765 52.037 0.029 0.000 0.623 193 A CB -1.162 17.841 19.000 0.005 0.000 0.818 193 A HN 0.588 nan 8.150 nan 0.000 0.443 194 C N -1.478 117.839 119.300 0.028 0.000 2.466 194 C HA -0.026 4.434 4.460 -0.000 0.000 0.278 194 C C 3.049 178.040 174.990 0.002 0.000 1.288 194 C CA 1.403 60.427 59.018 0.010 0.000 1.722 194 C CB -1.321 26.416 27.740 -0.005 0.000 2.017 194 C HN 0.641 nan 8.230 nan 0.000 0.488 195 T N -0.562 113.998 114.554 0.010 0.000 2.652 195 T HA -0.237 4.112 4.350 -0.000 0.000 0.267 195 T C 1.576 176.272 174.700 -0.007 0.000 1.039 195 T CA 2.141 64.236 62.100 -0.009 0.000 1.153 195 T CB -0.539 68.328 68.868 -0.000 0.000 0.863 195 T HN 0.721 nan 8.240 nan 0.000 0.428 196 H N 0.666 119.711 119.070 -0.042 0.000 2.265 196 H HA -0.092 4.464 4.556 -0.000 0.000 0.295 196 H C 2.126 177.417 175.328 -0.062 0.000 1.084 196 H CA 1.773 57.796 56.048 -0.041 0.000 1.261 196 H CB -0.523 29.227 29.762 -0.020 0.000 1.360 196 H HN 0.171 nan 8.280 nan 0.000 0.487 197 L N 0.263 121.529 121.223 0.071 0.000 2.127 197 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 197 L C 2.362 179.122 176.870 -0.182 0.000 1.089 197 L CA 1.879 56.700 54.840 -0.032 0.000 0.757 197 L CB -1.061 41.002 42.059 0.008 0.000 0.899 197 L HN 0.459 nan 8.230 nan 0.000 0.434 198 A N -0.692 122.034 122.820 -0.158 0.000 1.840 198 A HA -0.197 4.123 4.320 -0.000 0.000 0.214 198 A C 2.329 179.773 177.584 -0.234 0.000 1.198 198 A CA 1.690 53.608 52.037 -0.198 0.000 0.608 198 A CB -0.587 18.333 19.000 -0.133 0.000 0.839 198 A HN 0.352 nan 8.150 nan 0.000 0.443 199 K N 0.018 120.295 120.400 -0.204 0.000 2.113 199 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 199 K C 2.376 178.825 176.600 -0.251 0.000 1.047 199 K CA 1.506 57.667 56.287 -0.209 0.000 0.928 199 K CB -0.283 32.106 32.500 -0.186 0.000 0.716 199 K HN 0.481 nan 8.250 nan 0.000 0.446 200 S N -0.277 115.234 115.700 -0.315 0.000 2.387 200 S HA -0.009 4.461 4.470 -0.000 0.000 0.226 200 S C 1.745 176.168 174.600 -0.296 0.000 1.026 200 S CA 0.801 58.820 58.200 -0.302 0.000 0.972 200 S CB -0.095 62.902 63.200 -0.340 0.000 0.814 200 S HN 0.244 nan 8.310 nan 0.000 0.477 201 L N 1.055 122.028 121.223 -0.418 0.000 2.095 201 L HA 0.085 4.425 4.340 -0.000 0.000 0.204 201 L C 3.022 179.572 176.870 -0.534 0.000 1.080 201 L CA 0.933 55.355 54.840 -0.696 0.000 0.759 201 L CB -0.790 40.620 42.059 -1.082 0.000 0.914 201 L HN 0.402 nan 8.230 nan 0.000 0.439 202 A N 0.736 123.338 122.820 -0.364 0.000 1.903 202 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 202 A C 2.188 179.667 177.584 -0.176 0.000 1.191 202 A CA 2.053 53.950 52.037 -0.233 0.000 0.638 202 A CB -0.773 18.109 19.000 -0.198 0.000 0.823 202 A HN 0.375 nan 8.150 nan 0.000 0.451 203 I N -1.286 119.186 120.570 -0.164 0.000 2.233 203 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 203 I C 2.579 178.654 176.117 -0.070 0.000 1.093 203 I CA 1.598 62.834 61.300 -0.106 0.000 1.380 203 I CB -0.343 37.603 38.000 -0.091 0.000 1.067 203 I HN 0.450 nan 8.210 nan 0.000 0.413 204 E N 0.070 120.234 120.200 -0.060 0.000 2.153 204 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 204 E C 1.571 178.262 176.600 0.152 0.000 0.988 204 E CA 1.233 57.677 56.400 0.074 0.000 0.811 204 E CB 0.076 29.855 29.700 0.132 0.000 0.746 204 E HN 0.465 nan 8.360 nan 0.000 0.466 205 W N -0.335 120.741 121.300 -0.372 0.000 3.278 205 W HA 0.389 5.048 4.660 -0.000 0.000 0.308 205 W C 1.861 177.810 176.519 -0.950 0.000 1.253 205 W CA -0.112 56.665 57.345 -0.948 0.000 1.759 205 W CB -0.570 28.519 29.460 -0.618 0.000 1.093 205 W HN 0.095 nan 8.180 nan 0.000 0.648 206 A N 1.823 124.485 122.820 -0.263 0.000 1.915 206 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 206 A C 0.065 177.543 177.584 -0.177 0.000 1.198 206 A CA 2.180 54.107 52.037 -0.183 0.000 0.647 206 A CB -1.851 17.091 19.000 -0.097 0.000 0.825 206 A HN 0.125 nan 8.150 nan 0.000 0.456 207 P HA -0.100 nan 4.420 nan 0.000 0.221 207 P C 0.909 178.246 177.300 0.061 0.000 1.145 207 P CA 1.465 64.567 63.100 0.003 0.000 0.795 207 P CB -0.129 31.656 31.700 0.141 0.000 0.775 208 F N -4.186 115.769 119.950 0.008 0.000 2.876 208 F HA 0.703 5.230 4.527 -0.000 0.000 0.344 208 F C 0.284 176.044 175.800 -0.066 0.000 1.029 208 F CA -0.680 57.296 58.000 -0.040 0.000 1.154 208 F CB 0.144 39.102 39.000 -0.069 0.000 1.040 208 F HN -0.218 nan 8.300 nan 0.000 0.576 209 A N 1.182 123.875 122.820 -0.210 0.000 2.549 209 A HA 0.779 5.099 4.320 -0.000 0.000 0.297 209 A C -0.922 176.643 177.584 -0.032 0.000 1.061 209 A CA -0.991 51.010 52.037 -0.060 0.000 0.690 209 A CB 1.374 20.519 19.000 0.241 0.000 1.287 209 A HN 0.229 nan 8.150 nan 0.000 0.402 210 R N 0.258 120.731 120.500 -0.044 0.000 2.428 210 R HA 0.671 5.011 4.340 -0.000 0.000 0.294 210 R C -1.246 175.060 176.300 0.010 0.000 1.000 210 R CA -0.591 55.477 56.100 -0.055 0.000 0.960 210 R CB 1.747 31.984 30.300 -0.105 0.000 1.076 210 R HN 0.399 nan 8.270 nan 0.000 0.475 211 V N 3.040 122.922 119.914 -0.053 0.000 2.623 211 V HA 0.412 4.532 4.120 -0.000 0.000 0.304 211 V C -0.621 175.408 176.094 -0.107 0.000 1.054 211 V CA -0.903 61.352 62.300 -0.076 0.000 0.882 211 V CB 1.895 33.587 31.823 -0.219 0.000 1.002 211 V HN 0.826 nan 8.190 nan 0.000 0.424 212 N N 1.313 119.965 118.700 -0.079 0.000 2.610 212 N HA 0.618 5.358 4.740 -0.000 0.000 0.264 212 N C -0.909 174.558 175.510 -0.071 0.000 1.348 212 N CA -0.547 52.452 53.050 -0.084 0.000 0.819 212 N CB 2.887 41.323 38.487 -0.086 0.000 1.521 212 N HN 0.749 nan 8.380 nan 0.000 0.497 213 T N -1.683 112.826 114.554 -0.076 0.000 2.918 213 T HA 0.719 5.068 4.350 -0.000 0.000 0.286 213 T C 0.013 174.647 174.700 -0.110 0.000 1.026 213 T CA -0.610 61.444 62.100 -0.075 0.000 1.031 213 T CB 1.314 70.146 68.868 -0.060 0.000 1.046 213 T HN 0.324 nan 8.240 nan 0.000 0.479 214 I N 1.761 122.242 120.570 -0.148 0.000 2.406 214 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 214 I C -0.262 175.794 176.117 -0.101 0.000 0.999 214 I CA -0.706 60.475 61.300 -0.199 0.000 1.124 214 I CB 2.050 39.744 38.000 -0.511 0.000 1.289 214 I HN 0.691 nan 8.210 nan 0.000 0.441 215 S N 8.092 123.744 115.700 -0.080 0.000 2.528 215 S HA 0.397 4.866 4.470 -0.000 0.000 0.303 215 S C -2.460 172.101 174.600 -0.066 0.000 1.123 215 S CA -1.255 56.906 58.200 -0.065 0.000 1.138 215 S CB 0.686 63.847 63.200 -0.064 0.000 0.984 215 S HN 0.310 nan 8.310 nan 0.000 0.474 216 P HA 0.282 nan 4.420 nan 0.000 0.274 216 P C 0.745 177.949 177.300 -0.159 0.000 1.231 216 P CA -0.158 62.907 63.100 -0.058 0.000 0.790 216 P CB 0.612 32.305 31.700 -0.012 0.000 0.951 217 G N 0.698 109.397 108.800 -0.168 0.000 3.086 217 G HA2 0.152 4.112 3.960 -0.000 0.000 0.159 217 G HA3 0.152 4.112 3.960 -0.000 0.000 0.159 217 G C -0.882 173.729 174.900 -0.481 0.000 1.654 217 G CA -0.260 44.634 45.100 -0.343 0.000 1.078 217 G HN 0.420 nan 8.290 nan 0.000 0.558 218 Y N -0.072 120.069 120.300 -0.267 0.000 2.504 218 Y HA 0.487 5.037 4.550 -0.000 0.000 0.351 218 Y C -0.092 175.764 175.900 -0.074 0.000 0.988 218 Y CA -0.240 57.667 58.100 -0.322 0.000 1.239 218 Y CB 0.810 38.963 38.460 -0.511 0.000 1.128 218 Y HN -0.002 nan 8.280 nan 0.000 0.525 219 I N 2.876 123.486 120.570 0.067 0.000 2.433 219 I HA 0.117 4.287 4.170 -0.000 0.000 0.292 219 I C -0.188 176.014 176.117 0.142 0.000 1.001 219 I CA -0.730 60.632 61.300 0.103 0.000 1.119 219 I CB 1.357 39.393 38.000 0.060 0.000 1.289 219 I HN 0.430 nan 8.210 nan 0.000 0.438 220 D N 4.535 125.029 120.400 0.156 0.000 2.429 220 D HA 0.158 4.798 4.640 -0.000 0.000 0.253 220 D C -0.272 176.104 176.300 0.127 0.000 1.294 220 D CA 0.682 54.777 54.000 0.159 0.000 1.063 220 D CB 0.041 40.926 40.800 0.142 0.000 1.096 220 D HN 0.563 nan 8.370 nan 0.000 0.516 221 T N 0.882 115.517 114.554 0.135 0.000 2.718 221 T HA 0.094 4.444 4.350 -0.000 0.000 0.306 221 T C 0.482 175.277 174.700 0.158 0.000 1.485 221 T CA -0.450 61.728 62.100 0.131 0.000 0.997 221 T CB 0.882 69.820 68.868 0.117 0.000 1.504 221 T HN 0.187 nan 8.240 nan 0.000 0.497 222 D N 1.346 121.850 120.400 0.174 0.000 2.292 222 D HA -0.159 4.481 4.640 -0.000 0.000 0.205 222 D C 1.760 178.251 176.300 0.319 0.000 0.994 222 D CA 1.399 55.539 54.000 0.234 0.000 0.897 222 D CB -0.180 40.753 40.800 0.223 0.000 0.907 222 D HN 0.444 nan 8.370 nan 0.000 0.467 223 I N 0.762 121.490 120.570 0.264 0.000 2.333 223 I HA -0.092 4.078 4.170 -0.000 0.000 0.246 223 I C 2.097 178.380 176.117 0.276 0.000 1.106 223 I CA 1.590 63.065 61.300 0.291 0.000 1.411 223 I CB -1.471 36.645 38.000 0.195 0.000 1.082 223 I HN 0.259 nan 8.210 nan 0.000 0.420 224 T N -3.367 111.307 114.554 0.200 0.000 3.054 224 T HA 0.153 4.503 4.350 -0.000 0.000 0.255 224 T C 0.452 175.115 174.700 -0.062 0.000 1.035 224 T CA -0.224 61.940 62.100 0.107 0.000 0.941 224 T CB -0.168 68.780 68.868 0.133 0.000 1.026 224 T HN -0.042 nan 8.240 nan 0.000 0.533 225 D N 1.786 122.235 120.400 0.081 0.000 3.085 225 D HA 0.276 4.916 4.640 -0.000 0.000 0.243 225 D C 0.418 176.783 176.300 0.109 0.000 1.232 225 D CA -0.409 53.626 54.000 0.059 0.000 0.913 225 D CB -0.396 40.480 40.800 0.127 0.000 1.108 225 D HN 0.654 nan 8.370 nan 0.000 0.468 226 F N -1.088 118.816 119.950 -0.077 0.000 2.667 226 F HA 0.492 5.019 4.527 -0.000 0.000 0.288 226 F C 0.955 176.697 175.800 -0.097 0.000 1.086 226 F CA -0.792 57.146 58.000 -0.103 0.000 1.297 226 F CB -0.395 38.330 39.000 -0.457 0.000 1.059 226 F HN -0.082 nan 8.300 nan 0.000 0.624 227 A N 1.870 124.098 122.820 -0.987 0.000 2.425 227 A HA 0.497 4.817 4.320 -0.000 0.000 0.242 227 A C 0.698 178.032 177.584 -0.417 0.000 1.077 227 A CA 0.130 51.715 52.037 -0.753 0.000 0.781 227 A CB -0.256 18.167 19.000 -0.962 0.000 1.020 227 A HN 0.564 nan 8.150 nan 0.000 0.494 228 S N 0.715 116.209 115.700 -0.343 0.000 2.645 228 S HA 0.292 4.762 4.470 -0.000 0.000 0.266 228 S C 0.799 175.182 174.600 -0.361 0.000 1.258 228 S CA -0.193 57.850 58.200 -0.263 0.000 0.990 228 S CB 0.837 63.922 63.200 -0.192 0.000 0.967 228 S HN 0.587 nan 8.310 nan 0.000 0.556 229 K N 0.526 120.772 120.400 -0.256 0.000 2.280 229 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 229 K C 1.186 177.531 176.600 -0.425 0.000 1.047 229 K CA 1.490 57.616 56.287 -0.268 0.000 0.942 229 K CB -0.653 31.788 32.500 -0.098 0.000 0.739 229 K HN 0.746 nan 8.250 nan 0.000 0.457 230 D N -1.065 119.108 120.400 -0.378 0.000 2.137 230 D HA -0.024 4.615 4.640 -0.000 0.000 0.202 230 D C 1.608 177.581 176.300 -0.545 0.000 0.970 230 D CA 1.053 54.822 54.000 -0.386 0.000 0.837 230 D CB 0.157 40.807 40.800 -0.250 0.000 0.981 230 D HN 0.136 nan 8.370 nan 0.000 0.475 231 M N 0.156 119.381 119.600 -0.625 0.000 2.132 231 M HA -0.075 4.404 4.480 -0.000 0.000 0.263 231 M C 1.920 177.319 176.300 -1.502 0.000 1.065 231 M CA 1.166 55.971 55.300 -0.825 0.000 1.122 231 M CB -0.174 32.009 32.600 -0.694 0.000 1.365 231 M HN -0.137 nan 8.290 nan 0.000 0.411 232 K N 0.780 120.205 120.400 -1.625 0.000 2.152 232 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 232 K C 2.146 177.537 176.600 -2.014 0.000 1.048 232 K CA 1.385 56.529 56.287 -1.904 0.000 0.933 232 K CB -0.338 31.521 32.500 -1.069 0.000 0.721 232 K HN 0.332 nan 8.250 nan 0.000 0.447 233 A N 1.955 123.780 122.820 -1.659 0.000 1.902 233 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 233 A C 1.867 179.014 177.584 -0.728 0.000 1.181 233 A CA 1.574 52.828 52.037 -1.304 0.000 0.623 233 A CB -0.286 18.295 19.000 -0.699 0.000 0.818 233 A HN 0.214 nan 8.150 nan 0.000 0.443 234 K N -1.178 118.834 120.400 -0.646 0.000 2.209 234 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 234 K C 1.719 178.257 176.600 -0.104 0.000 1.048 234 K CA 1.281 57.380 56.287 -0.313 0.000 0.940 234 K CB -0.152 32.193 32.500 -0.259 0.000 0.729 234 K HN 0.721 nan 8.250 nan 0.000 0.451 235 W N 0.343 121.389 121.300 -0.423 0.000 2.413 235 W HA -0.085 4.575 4.660 -0.000 0.000 0.315 235 W C 1.696 178.227 176.519 0.020 0.000 1.186 235 W CA 0.086 57.250 57.345 -0.301 0.000 1.326 235 W CB -1.459 27.608 29.460 -0.655 0.000 1.153 235 W HN 0.134 nan 8.180 nan 0.000 0.489 236 W N 1.031 122.434 121.300 0.172 0.000 2.308 236 W HA -0.196 4.464 4.660 -0.000 0.000 0.301 236 W C 2.051 178.616 176.519 0.077 0.000 1.220 236 W CA 1.046 58.459 57.345 0.112 0.000 1.240 236 W CB -1.848 27.640 29.460 0.047 0.000 1.142 236 W HN 0.225 nan 8.180 nan 0.000 0.521 237 Q N -0.941 118.995 119.800 0.227 0.000 2.172 237 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 237 Q C 2.122 178.166 176.000 0.074 0.000 0.964 237 Q CA 0.817 56.693 55.803 0.122 0.000 0.855 237 Q CB -0.339 28.430 28.738 0.051 0.000 0.918 237 Q HN 0.134 nan 8.270 nan 0.000 0.444 238 L N -0.056 121.216 121.223 0.082 0.000 2.354 238 L HA 0.037 4.377 4.340 -0.000 0.000 0.212 238 L C 1.287 178.062 176.870 -0.158 0.000 1.091 238 L CA 0.984 55.780 54.840 -0.075 0.000 0.828 238 L CB -0.260 41.736 42.059 -0.105 0.000 0.973 238 L HN 0.092 nan 8.230 nan 0.000 0.461 239 T N -1.804 112.809 114.554 0.098 0.000 2.749 239 T HA 0.207 4.557 4.350 -0.000 0.000 0.295 239 T C -1.621 173.137 174.700 0.097 0.000 0.936 239 T CA -1.575 60.616 62.100 0.153 0.000 1.060 239 T CB 1.407 70.497 68.868 0.370 0.000 0.904 239 T HN -0.091 nan 8.240 nan 0.000 0.500 240 P HA -0.070 nan 4.420 nan 0.000 0.219 240 P C 1.067 178.397 177.300 0.050 0.000 1.144 240 P CA 0.467 63.588 63.100 0.035 0.000 0.806 240 P CB 0.109 31.822 31.700 0.023 0.000 0.771 241 L N -2.524 118.743 121.223 0.073 0.000 2.529 241 L HA 0.307 4.647 4.340 -0.000 0.000 0.223 241 L C 1.611 178.516 176.870 0.057 0.000 1.113 241 L CA 1.197 56.072 54.840 0.058 0.000 0.861 241 L CB -1.361 40.734 42.059 0.061 0.000 1.012 241 L HN 0.128 nan 8.230 nan 0.000 0.461 242 G N 0.539 109.396 108.800 0.094 0.000 2.137 242 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.237 242 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.237 242 G C 0.400 175.347 174.900 0.079 0.000 1.002 242 G CA 0.522 45.682 45.100 0.100 0.000 0.702 242 G HN 0.533 nan 8.290 nan 0.000 0.515 243 R N -1.486 119.086 120.500 0.120 0.000 2.733 243 R HA 0.674 5.014 4.340 -0.000 0.000 0.272 243 R C -0.887 175.554 176.300 0.235 0.000 1.029 243 R CA -1.112 55.000 56.100 0.021 0.000 0.888 243 R CB 0.961 31.201 30.300 -0.100 0.000 1.251 243 R HN 0.140 nan 8.270 nan 0.000 0.464 244 E N 0.168 120.519 120.200 0.251 0.000 2.366 244 E HA 0.291 4.641 4.350 -0.000 0.000 0.266 244 E C 0.074 176.773 176.600 0.165 0.000 1.051 244 E CA -0.205 56.384 56.400 0.315 0.000 0.884 244 E CB 1.183 31.125 29.700 0.403 0.000 1.006 244 E HN 0.620 nan 8.360 nan 0.000 0.417 245 G N 1.727 110.619 108.800 0.153 0.000 2.537 245 G HA2 0.386 4.346 3.960 -0.000 0.000 0.273 245 G HA3 0.386 4.346 3.960 -0.000 0.000 0.273 245 G C -0.434 174.517 174.900 0.084 0.000 1.189 245 G CA -0.592 44.566 45.100 0.096 0.000 0.881 245 G HN 0.310 nan 8.290 nan 0.000 0.535 246 L N -0.110 121.149 121.223 0.060 0.000 2.360 246 L HA 0.245 4.585 4.340 -0.000 0.000 0.271 246 L C 1.962 178.863 176.870 0.051 0.000 1.057 246 L CA -0.662 54.211 54.840 0.054 0.000 0.803 246 L CB 1.582 43.664 42.059 0.038 0.000 1.207 246 L HN 0.637 nan 8.230 nan 0.000 0.445 247 T N -0.248 114.335 114.554 0.048 0.000 2.849 247 T HA -0.215 4.135 4.350 -0.000 0.000 0.270 247 T C 1.456 176.164 174.700 0.014 0.000 1.066 247 T CA 1.555 63.675 62.100 0.033 0.000 1.130 247 T CB -0.007 68.882 68.868 0.034 0.000 0.864 247 T HN 0.506 nan 8.240 nan 0.000 0.481 248 Q N 0.434 120.244 119.800 0.016 0.000 2.444 248 Q HA 0.104 4.444 4.340 -0.000 0.000 0.206 248 Q C 1.515 177.527 176.000 0.021 0.000 0.948 248 Q CA 0.825 56.632 55.803 0.007 0.000 0.946 248 Q CB 0.072 28.814 28.738 0.007 0.000 1.027 248 Q HN 0.569 nan 8.270 nan 0.000 0.513 249 E N -1.166 119.055 120.200 0.035 0.000 2.481 249 E HA 0.100 4.450 4.350 -0.000 0.000 0.198 249 E C 0.853 177.491 176.600 0.064 0.000 1.027 249 E CA 0.024 56.448 56.400 0.041 0.000 0.900 249 E CB 0.478 30.201 29.700 0.038 0.000 0.993 249 E HN 0.352 nan 8.360 nan 0.000 0.482 250 L N -0.290 120.988 121.223 0.091 0.000 2.425 250 L HA 0.040 4.379 4.340 -0.000 0.000 0.215 250 L C 2.210 179.236 176.870 0.259 0.000 1.065 250 L CA 0.097 55.042 54.840 0.176 0.000 0.842 250 L CB 0.077 42.271 42.059 0.226 0.000 1.033 250 L HN -0.009 nan 8.230 nan 0.000 0.474 251 V N 0.722 120.722 119.914 0.143 0.000 2.453 251 V HA -0.254 3.866 4.120 -0.000 0.000 0.252 251 V C 2.403 178.601 176.094 0.174 0.000 1.068 251 V CA 2.292 64.654 62.300 0.103 0.000 1.070 251 V CB -0.602 31.210 31.823 -0.018 0.000 0.664 251 V HN 0.572 nan 8.190 nan 0.000 0.461 252 G N -1.106 107.775 108.800 0.135 0.000 2.448 252 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.218 252 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.218 252 G C 1.523 176.549 174.900 0.210 0.000 1.135 252 G CA 0.727 45.905 45.100 0.130 0.000 0.784 252 G HN 0.605 nan 8.290 nan 0.000 0.543 253 G N -0.215 108.700 108.800 0.192 0.000 2.403 253 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.216 253 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.216 253 G C 1.514 176.520 174.900 0.176 0.000 1.154 253 G CA 0.433 45.635 45.100 0.170 0.000 0.784 253 G HN 0.422 nan 8.290 nan 0.000 0.538 254 Y N 0.059 120.462 120.300 0.171 0.000 2.293 254 Y HA 0.113 4.663 4.550 -0.000 0.000 0.291 254 Y C 2.568 178.675 175.900 0.345 0.000 1.137 254 Y CA 0.631 58.855 58.100 0.207 0.000 1.202 254 Y CB 0.000 38.511 38.460 0.085 0.000 0.990 254 Y HN 0.097 nan 8.280 nan 0.000 0.537 255 L N -1.360 120.154 121.223 0.484 0.000 2.095 255 L HA -0.222 4.118 4.340 -0.000 0.000 0.204 255 L C 2.321 179.399 176.870 0.347 0.000 1.080 255 L CA 1.242 56.330 54.840 0.412 0.000 0.759 255 L CB -0.487 41.806 42.059 0.391 0.000 0.914 255 L HN 0.297 nan 8.230 nan 0.000 0.439 256 Y N 0.946 121.426 120.300 0.300 0.000 2.114 256 Y HA -0.312 4.238 4.550 -0.000 0.000 0.282 256 Y C 2.261 178.181 175.900 0.033 0.000 1.165 256 Y CA 1.912 60.144 58.100 0.221 0.000 1.148 256 Y CB -0.474 38.122 38.460 0.227 0.000 0.972 256 Y HN 0.088 nan 8.280 nan 0.000 0.504 257 L N -0.553 120.567 121.223 -0.172 0.000 2.156 257 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 257 L C 2.688 179.444 176.870 -0.191 0.000 1.095 257 L CA 0.875 55.538 54.840 -0.294 0.000 0.770 257 L CB -0.791 41.190 42.059 -0.130 0.000 0.914 257 L HN 0.350 nan 8.230 nan 0.000 0.439 258 A N -0.346 122.422 122.820 -0.088 0.000 1.930 258 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 258 A C 1.590 179.055 177.584 -0.199 0.000 1.176 258 A CA 0.982 52.939 52.037 -0.133 0.000 0.632 258 A CB -0.251 18.596 19.000 -0.254 0.000 0.819 258 A HN 0.454 nan 8.150 nan 0.000 0.445 259 S N -0.982 114.595 115.700 -0.206 0.000 2.738 259 S HA 0.276 4.746 4.470 -0.000 0.000 0.284 259 S C 0.405 174.846 174.600 -0.265 0.000 1.146 259 S CA -0.381 57.690 58.200 -0.215 0.000 0.997 259 S CB 0.316 63.409 63.200 -0.177 0.000 1.081 259 S HN 0.213 nan 8.310 nan 0.000 0.553 260 N N 0.539 119.097 118.700 -0.237 0.000 2.609 260 N HA 0.098 4.838 4.740 -0.000 0.000 0.190 260 N C 1.402 176.739 175.510 -0.288 0.000 1.157 260 N CA 0.783 53.701 53.050 -0.220 0.000 0.918 260 N CB -0.759 37.638 38.487 -0.151 0.000 0.978 260 N HN 0.715 nan 8.380 nan 0.000 0.448 261 A N -0.038 122.500 122.820 -0.470 0.000 2.066 261 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 261 A C 1.612 179.030 177.584 -0.276 0.000 1.157 261 A CA 1.226 52.946 52.037 -0.527 0.000 0.670 261 A CB -0.104 18.235 19.000 -1.102 0.000 0.804 261 A HN 0.309 nan 8.150 nan 0.000 0.453 262 S N -1.264 114.184 115.700 -0.420 0.000 2.711 262 S HA 0.104 4.574 4.470 -0.000 0.000 0.247 262 S C 1.017 175.485 174.600 -0.220 0.000 1.079 262 S CA 0.503 58.427 58.200 -0.460 0.000 1.050 262 S CB -0.706 61.904 63.200 -0.984 0.000 0.885 262 S HN 0.569 nan 8.310 nan 0.000 0.498 263 T N -1.858 112.625 114.554 -0.119 0.000 3.025 263 T HA 0.050 4.400 4.350 -0.000 0.000 0.270 263 T C 0.787 175.532 174.700 0.074 0.000 1.126 263 T CA 0.562 62.632 62.100 -0.050 0.000 1.105 263 T CB -0.708 68.134 68.868 -0.043 0.000 0.884 263 T HN 0.522 nan 8.240 nan 0.000 0.522 264 F N 1.766 121.663 119.950 -0.089 0.000 2.653 264 F HA 0.325 4.852 4.527 -0.000 0.000 0.304 264 F C -0.133 175.634 175.800 -0.056 0.000 1.092 264 F CA -0.683 57.282 58.000 -0.060 0.000 1.279 264 F CB 0.680 39.660 39.000 -0.034 0.000 1.044 264 F HN 0.006 nan 8.300 nan 0.000 0.564 265 T N 0.506 114.994 114.554 -0.109 0.000 2.781 265 T HA 0.319 4.669 4.350 -0.000 0.000 0.305 265 T C -0.269 174.318 174.700 -0.187 0.000 1.001 265 T CA -0.131 61.873 62.100 -0.160 0.000 0.950 265 T CB 1.281 70.089 68.868 -0.100 0.000 0.955 265 T HN 0.013 nan 8.240 nan 0.000 0.471 266 T N 1.354 115.779 114.554 -0.215 0.000 2.894 266 T HA 0.561 4.911 4.350 -0.000 0.000 0.309 266 T C 0.822 175.421 174.700 -0.170 0.000 1.208 266 T CA 0.528 62.519 62.100 -0.180 0.000 1.016 266 T CB 1.101 69.861 68.868 -0.180 0.000 1.192 266 T HN 0.924 nan 8.240 nan 0.000 0.491 267 G N 2.160 110.870 108.800 -0.150 0.000 2.160 267 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.251 267 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.251 267 G C 0.192 175.024 174.900 -0.113 0.000 1.008 267 G CA 0.809 45.825 45.100 -0.141 0.000 0.724 267 G HN 1.469 nan 8.290 nan 0.000 0.514 268 S N -1.305 114.336 115.700 -0.099 0.000 2.704 268 S HA 0.729 5.199 4.470 -0.000 0.000 0.305 268 S C -0.856 173.709 174.600 -0.058 0.000 1.107 268 S CA -0.046 58.112 58.200 -0.070 0.000 0.993 268 S CB 2.810 65.980 63.200 -0.051 0.000 1.110 268 S HN 0.415 nan 8.310 nan 0.000 0.534 269 D N 0.524 120.899 120.400 -0.042 0.000 2.542 269 D HA 0.372 5.012 4.640 -0.000 0.000 0.252 269 D C -0.722 175.561 176.300 -0.028 0.000 1.222 269 D CA -0.604 53.371 54.000 -0.042 0.000 0.895 269 D CB 1.710 42.485 40.800 -0.040 0.000 1.207 269 D HN 0.678 nan 8.370 nan 0.000 0.558 270 V N 2.938 122.834 119.914 -0.031 0.000 2.406 270 V HA 0.574 4.694 4.120 -0.000 0.000 0.272 270 V C -0.615 175.455 176.094 -0.039 0.000 1.043 270 V CA -0.419 61.869 62.300 -0.020 0.000 0.915 270 V CB 1.187 33.019 31.823 0.015 0.000 0.988 270 V HN 0.298 nan 8.190 nan 0.000 0.466 271 V N 7.630 127.528 119.914 -0.027 0.000 2.406 271 V HA 0.425 4.545 4.120 -0.000 0.000 0.272 271 V C 0.330 176.414 176.094 -0.016 0.000 1.043 271 V CA -0.138 62.147 62.300 -0.025 0.000 0.915 271 V CB 0.972 32.787 31.823 -0.013 0.000 0.988 271 V HN 0.845 nan 8.190 nan 0.000 0.466 272 I N 5.540 126.100 120.570 -0.018 0.000 2.503 272 I HA 0.369 4.539 4.170 -0.000 0.000 0.277 272 I C -0.129 175.990 176.117 0.004 0.000 1.078 272 I CA -0.108 61.192 61.300 0.001 0.000 1.184 272 I CB 0.986 38.992 38.000 0.011 0.000 1.353 272 I HN 0.743 nan 8.210 nan 0.000 0.490 273 D N 3.003 123.417 120.400 0.023 0.000 2.562 273 D HA 0.113 4.753 4.640 -0.000 0.000 0.246 273 D C 1.123 177.491 176.300 0.114 0.000 1.347 273 D CA 0.025 54.050 54.000 0.040 0.000 0.800 273 D CB 0.579 41.391 40.800 0.019 0.000 1.111 273 D HN 0.535 nan 8.370 nan 0.000 0.508 274 G N 0.411 109.267 108.800 0.093 0.000 2.187 274 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.261 274 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.261 274 G C 1.234 176.201 174.900 0.110 0.000 1.000 274 G CA 0.758 45.921 45.100 0.106 0.000 0.718 274 G HN 1.498 nan 8.290 nan 0.000 0.519 275 G N -2.136 106.727 108.800 0.105 0.000 2.159 275 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.227 275 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.227 275 G C 0.821 175.787 174.900 0.110 0.000 0.986 275 G CA 1.075 46.225 45.100 0.083 0.000 0.651 275 G HN 1.302 nan 8.290 nan 0.000 0.523 276 Y N 1.921 122.248 120.300 0.046 0.000 2.207 276 Y HA 0.029 4.579 4.550 -0.000 0.000 0.287 276 Y C 1.993 177.914 175.900 0.034 0.000 1.156 276 Y CA 2.313 60.449 58.100 0.059 0.000 1.182 276 Y CB 0.051 38.556 38.460 0.075 0.000 0.979 276 Y HN 0.251 nan 8.280 nan 0.000 0.521 277 T N 2.433 117.126 114.554 0.233 0.000 2.743 277 T HA 0.338 4.688 4.350 -0.000 0.000 0.290 277 T C -0.495 174.242 174.700 0.063 0.000 0.908 277 T CA 0.064 62.245 62.100 0.135 0.000 1.092 277 T CB -0.808 68.110 68.868 0.083 0.000 0.882 277 T HN 0.400 nan 8.240 nan 0.000 0.531 278 C N 3.346 122.668 119.300 0.036 0.000 2.608 278 C HA 0.764 5.224 4.460 -0.000 0.000 0.325 278 C C -1.885 173.109 174.990 0.006 0.000 1.147 278 C CA -2.100 56.925 59.018 0.011 0.000 1.359 278 C CB -0.363 27.373 27.740 -0.005 0.000 1.912 278 C HN 0.680 nan 8.230 nan 0.000 0.466 279 P HA 0.000 nan 4.420 nan 0.000 0.216 279 P CA 0.000 63.101 63.100 0.002 0.000 0.800 279 P CB 0.000 31.700 31.700 0.000 0.000 0.726