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 3bkm_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVNLGEQAS IScRSSSNGH TYLEWYLQRP GQSPKLLIYQ DATA SEQUENCE VSTRFSGVPD RFSGSGSGTD FTLRISRVEA EDLGVYYcFQ ASLVPLTFGA DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 V N 0.636 120.536 119.914 -0.023 0.000 2.389 2 V HA 0.314 4.420 4.120 -0.023 0.000 0.264 2 V C 0.147 176.235 176.094 -0.010 0.000 1.049 2 V CA -0.665 61.622 62.300 -0.021 0.000 0.932 2 V CB 0.475 32.269 31.823 -0.049 0.000 1.011 2 V HN 0.503 nan 8.190 nan 0.000 0.475 3 L N 7.182 128.411 121.223 0.011 0.000 2.290 3 L HA 0.502 4.828 4.340 -0.023 0.000 0.284 3 L C -0.045 176.846 176.870 0.035 0.000 1.078 3 L CA 0.288 55.145 54.840 0.028 0.000 0.815 3 L CB 1.028 43.107 42.059 0.034 0.000 1.162 3 L HN 0.493 nan 8.230 nan 0.000 0.435 4 M N 4.637 124.265 119.600 0.046 0.000 2.101 4 M HA 0.318 4.784 4.480 -0.023 0.000 0.340 4 M C -0.406 175.946 176.300 0.087 0.000 1.057 4 M CA -0.147 55.187 55.300 0.056 0.000 0.984 4 M CB 0.786 33.407 32.600 0.035 0.000 1.560 4 M HN 0.523 nan 8.290 nan 0.000 0.435 5 T N 4.074 118.682 114.554 0.091 0.000 2.770 5 T HA 0.423 4.759 4.350 -0.023 0.000 0.297 5 T C 0.147 174.920 174.700 0.122 0.000 0.997 5 T CA -0.487 61.671 62.100 0.096 0.000 0.949 5 T CB 0.975 69.889 68.868 0.077 0.000 0.941 5 T HN 0.499 nan 8.240 nan 0.000 0.457 6 Q N 1.820 121.701 119.800 0.135 0.000 2.230 6 Q HA 0.606 4.932 4.340 -0.023 0.000 0.253 6 Q C -0.497 175.581 176.000 0.129 0.000 0.919 6 Q CA -0.645 55.260 55.803 0.170 0.000 0.908 6 Q CB 1.561 30.419 28.738 0.201 0.000 1.245 6 Q HN 0.493 nan 8.270 nan 0.000 0.437 7 T N 3.377 118.010 114.554 0.132 0.000 2.991 7 T HA 0.424 4.760 4.350 -0.023 0.000 0.303 7 T C -2.574 172.170 174.700 0.073 0.000 1.015 7 T CA -1.125 61.026 62.100 0.085 0.000 1.007 7 T CB 1.696 70.607 68.868 0.071 0.000 1.034 7 T HN 0.415 nan 8.240 nan 0.000 0.446 8 P HA 0.452 nan 4.420 nan 0.000 0.281 8 P C 0.465 177.789 177.300 0.040 0.000 1.281 8 P CA -0.719 62.402 63.100 0.034 0.000 0.811 8 P CB 1.366 33.075 31.700 0.016 0.000 1.154 9 L N -1.094 120.143 121.223 0.025 0.000 2.270 9 L HA 0.078 4.404 4.340 -0.023 0.000 0.210 9 L C 1.401 178.274 176.870 0.004 0.000 1.104 9 L CA 1.120 55.970 54.840 0.017 0.000 0.804 9 L CB -0.185 41.877 42.059 0.005 0.000 0.937 9 L HN 0.380 nan 8.230 nan 0.000 0.450 10 S N 0.067 115.766 115.700 -0.002 0.000 2.532 10 S HA 0.538 4.994 4.470 -0.023 0.000 0.299 10 S C -1.157 173.452 174.600 0.016 0.000 1.105 10 S CA -0.532 57.669 58.200 0.002 0.000 1.018 10 S CB 1.621 64.803 63.200 -0.030 0.000 1.021 10 S HN 0.009 nan 8.310 nan 0.000 0.483 11 L N 7.120 128.364 121.223 0.034 0.000 2.401 11 L HA 0.621 4.947 4.340 -0.023 0.000 0.263 11 L C -2.615 174.289 176.870 0.056 0.000 1.004 11 L CA -1.965 52.892 54.840 0.029 0.000 0.881 11 L CB 1.530 43.589 42.059 -0.000 0.000 1.219 11 L HN 0.401 nan 8.230 nan 0.000 0.441 12 P HA 0.355 nan 4.420 nan 0.000 0.282 12 P C -0.941 176.403 177.300 0.075 0.000 1.262 12 P CA -0.103 63.069 63.100 0.121 0.000 0.773 12 P CB 1.382 33.197 31.700 0.192 0.000 0.879 13 V N 0.770 120.720 119.914 0.060 0.000 3.040 13 V HA 0.611 4.717 4.120 -0.023 0.000 0.312 13 V C -0.558 175.546 176.094 0.018 0.000 1.115 13 V CA -1.102 61.212 62.300 0.024 0.000 0.998 13 V CB 2.344 34.166 31.823 -0.003 0.000 1.042 13 V HN 0.284 nan 8.190 nan 0.000 0.433 14 N N 2.107 120.807 118.700 -0.000 0.000 2.479 14 N HA 0.446 5.172 4.740 -0.023 0.000 0.285 14 N C -0.543 174.959 175.510 -0.014 0.000 1.075 14 N CA -0.416 52.628 53.050 -0.010 0.000 0.967 14 N CB 1.514 39.992 38.487 -0.016 0.000 1.137 14 N HN 0.586 nan 8.380 nan 0.000 0.472 15 L N 1.298 122.514 121.223 -0.012 0.000 2.559 15 L HA 0.023 4.349 4.340 -0.023 0.000 0.282 15 L C 1.778 178.635 176.870 -0.022 0.000 1.232 15 L CA 1.252 56.084 54.840 -0.014 0.000 0.885 15 L CB -0.810 41.244 42.059 -0.007 0.000 1.131 15 L HN 0.951 nan 8.230 nan 0.000 0.498 16 G N 1.905 110.687 108.800 -0.031 0.000 2.268 16 G HA2 -0.223 3.723 3.960 -0.023 0.000 0.240 16 G HA3 -0.223 3.723 3.960 -0.023 0.000 0.240 16 G C 0.449 175.321 174.900 -0.046 0.000 1.010 16 G CA 0.148 45.226 45.100 -0.036 0.000 0.618 16 G HN 0.558 nan 8.290 nan 0.000 0.516 17 E N 0.624 120.796 120.200 -0.046 0.000 2.342 17 E HA 0.502 4.838 4.350 -0.023 0.000 0.257 17 E C 0.358 176.913 176.600 -0.076 0.000 1.150 17 E CA -0.471 55.898 56.400 -0.052 0.000 0.926 17 E CB 0.446 30.122 29.700 -0.040 0.000 1.074 17 E HN 0.523 nan 8.360 nan 0.000 0.449 18 Q N 0.002 119.754 119.800 -0.079 0.000 2.299 18 Q HA 0.494 4.819 4.340 -0.023 0.000 0.246 18 Q C -0.953 174.979 176.000 -0.113 0.000 0.935 18 Q CA -0.466 55.274 55.803 -0.106 0.000 0.887 18 Q CB 1.427 30.111 28.738 -0.091 0.000 1.223 18 Q HN 0.458 nan 8.270 nan 0.000 0.439 19 A N 1.351 124.077 122.820 -0.157 0.000 2.371 19 A HA 0.673 4.979 4.320 -0.023 0.000 0.311 19 A C -1.033 176.433 177.584 -0.196 0.000 1.068 19 A CA -0.569 51.367 52.037 -0.168 0.000 0.744 19 A CB 2.067 20.943 19.000 -0.206 0.000 1.239 19 A HN 0.484 nan 8.150 nan 0.000 0.435 20 S N 1.404 117.006 115.700 -0.163 0.000 2.557 20 S HA 0.765 5.221 4.470 -0.023 0.000 0.291 20 S C -1.137 173.377 174.600 -0.143 0.000 1.116 20 S CA -0.413 57.691 58.200 -0.160 0.000 0.992 20 S CB 0.399 63.539 63.200 -0.101 0.000 1.028 20 S HN 0.550 nan 8.310 nan 0.000 0.484 21 I N 3.020 123.481 120.570 -0.182 0.000 2.498 21 I HA 0.397 4.553 4.170 -0.023 0.000 0.290 21 I C -0.101 176.044 176.117 0.046 0.000 1.032 21 I CA -0.552 60.693 61.300 -0.091 0.000 1.073 21 I CB 2.250 40.147 38.000 -0.172 0.000 1.251 21 I HN 0.562 nan 8.210 nan 0.000 0.426 22 S N 5.070 120.867 115.700 0.161 0.000 2.541 22 S HA 0.566 5.022 4.470 -0.023 0.000 0.283 22 S C -0.935 173.890 174.600 0.374 0.000 1.196 22 S CA -0.377 57.966 58.200 0.239 0.000 1.062 22 S CB 1.309 64.591 63.200 0.136 0.000 1.009 22 S HN 0.764 nan 8.310 nan 0.000 0.502 23 c N 5.069 123.927 118.600 0.429 0.000 2.446 23 c HA 0.761 5.317 4.570 -0.023 0.000 0.329 23 c C -0.790 173.483 174.090 0.305 0.000 1.166 23 c CA -0.589 55.941 56.329 0.334 0.000 1.341 23 c CB 0.501 43.135 42.510 0.206 0.000 1.970 23 c HN 1.046 nan 8.230 nan 0.000 0.452 24 R N 3.060 123.680 120.500 0.200 0.000 2.437 24 R HA 0.637 4.963 4.340 -0.023 0.000 0.310 24 R C -0.065 176.322 176.300 0.145 0.000 0.955 24 R CA 0.107 56.299 56.100 0.153 0.000 0.851 24 R CB 1.740 32.093 30.300 0.087 0.000 1.161 24 R HN 0.907 nan 8.270 nan 0.000 0.446 25 S N 1.087 116.890 115.700 0.171 0.000 2.617 25 S HA 0.194 4.650 4.470 -0.023 0.000 0.283 25 S C 0.912 175.556 174.600 0.073 0.000 1.189 25 S CA -0.213 58.059 58.200 0.120 0.000 1.036 25 S CB 1.759 65.054 63.200 0.159 0.000 1.014 25 S HN 0.651 nan 8.310 nan 0.000 0.522 26 S N 1.272 117.001 115.700 0.048 0.000 2.428 26 S HA -0.062 4.394 4.470 -0.023 0.000 0.230 26 S C 1.410 176.026 174.600 0.027 0.000 1.014 26 S CA 0.866 59.086 58.200 0.033 0.000 0.957 26 S CB -0.686 62.529 63.200 0.025 0.000 0.784 26 S HN 1.146 nan 8.310 nan 0.000 0.499 27 S N 1.423 117.177 115.700 0.090 0.000 2.692 27 S HA 0.081 4.537 4.470 -0.023 0.000 0.269 27 S C 1.222 175.875 174.600 0.089 0.000 1.080 27 S CA 0.170 58.412 58.200 0.070 0.000 1.058 27 S CB -0.817 62.410 63.200 0.045 0.000 0.982 27 S HN 0.559 nan 8.310 nan 0.000 0.534 28 N N 2.517 121.295 118.700 0.129 0.000 2.521 28 N HA 0.225 4.951 4.740 -0.023 0.000 0.188 28 N C 1.342 176.986 175.510 0.224 0.000 1.146 28 N CA 1.136 54.284 53.050 0.163 0.000 0.893 28 N CB -0.687 37.897 38.487 0.161 0.000 0.975 28 N HN 0.884 nan 8.380 nan 0.000 0.451 29 G N -1.159 107.740 108.800 0.165 0.000 2.157 29 G HA2 -0.247 3.699 3.960 -0.023 0.000 0.248 29 G HA3 -0.247 3.699 3.960 -0.023 0.000 0.248 29 G C -0.467 174.430 174.900 -0.005 0.000 0.979 29 G CA 0.112 45.259 45.100 0.079 0.000 0.650 29 G HN 0.628 nan 8.290 nan 0.000 0.529 30 H N 0.341 119.386 119.070 -0.042 0.000 2.467 30 H HA 0.474 5.016 4.556 -0.023 0.000 0.331 30 H C -0.395 174.781 175.328 -0.253 0.000 1.120 30 H CA 0.217 56.129 56.048 -0.227 0.000 1.270 30 H CB 1.487 30.963 29.762 -0.477 0.000 1.466 30 H HN 0.100 nan 8.280 nan 0.000 0.504 31 T N 4.070 118.507 114.554 -0.196 0.000 2.853 31 T HA 0.119 4.455 4.350 -0.023 0.000 0.317 31 T C -0.100 174.461 174.700 -0.231 0.000 1.059 31 T CA -0.513 61.517 62.100 -0.115 0.000 0.954 31 T CB -0.474 68.386 68.868 -0.013 0.000 0.994 31 T HN 0.380 nan 8.240 nan 0.000 0.479 32 Y N 3.393 123.667 120.300 -0.042 0.000 2.667 32 Y HA 0.390 4.926 4.550 -0.023 0.000 0.340 32 Y C 0.152 175.931 175.900 -0.201 0.000 1.303 32 Y CA -0.817 57.241 58.100 -0.071 0.000 1.769 32 Y CB -0.133 38.276 38.460 -0.085 0.000 1.804 32 Y HN 0.467 nan 8.280 nan 0.000 0.451 33 L N 2.308 123.426 121.223 -0.175 0.000 2.305 33 L HA 0.527 4.853 4.340 -0.023 0.000 0.284 33 L C -0.803 175.938 176.870 -0.215 0.000 1.013 33 L CA -0.271 54.345 54.840 -0.373 0.000 0.819 33 L CB 1.121 42.700 42.059 -0.799 0.000 1.227 33 L HN 0.320 nan 8.230 nan 0.000 0.417 34 E N 3.463 123.551 120.200 -0.187 0.000 2.288 34 E HA 0.447 4.783 4.350 -0.023 0.000 0.268 34 E C -1.905 174.563 176.600 -0.219 0.000 0.885 34 E CA -0.348 56.002 56.400 -0.083 0.000 0.767 34 E CB 1.606 31.373 29.700 0.112 0.000 1.220 34 E HN 0.472 nan 8.360 nan 0.000 0.427 35 W N 1.655 122.876 121.300 -0.131 0.000 2.587 35 W HA 0.454 5.100 4.660 -0.024 0.000 0.324 35 W C -1.000 175.357 176.519 -0.269 0.000 1.040 35 W CA -0.461 56.878 57.345 -0.010 0.000 1.222 35 W CB 0.998 30.515 29.460 0.096 0.000 1.381 35 W HN 0.442 nan 8.180 nan 0.000 0.483 36 Y N 3.274 123.842 120.300 0.447 0.000 2.446 36 Y HA 0.573 5.114 4.550 -0.015 0.000 0.345 36 Y C -0.411 175.609 175.900 0.200 0.000 0.984 36 Y CA -1.340 56.916 58.100 0.259 0.000 1.058 36 Y CB 1.662 40.244 38.460 0.202 0.000 1.220 36 Y HN 0.169 nan 8.280 nan 0.000 0.455 37 L N 3.458 124.754 121.223 0.123 0.000 2.322 37 L HA 0.511 4.837 4.340 -0.023 0.000 0.281 37 L C -0.835 176.011 176.870 -0.039 0.000 1.014 37 L CA -0.587 54.144 54.840 -0.181 0.000 0.815 37 L CB 1.706 43.534 42.059 -0.386 0.000 1.247 37 L HN 0.732 nan 8.230 nan 0.000 0.421 38 Q N 4.839 124.624 119.800 -0.025 0.000 2.394 38 Q HA 0.456 4.782 4.340 -0.023 0.000 0.259 38 Q C -0.772 175.212 176.000 -0.026 0.000 1.021 38 Q CA -0.582 55.230 55.803 0.016 0.000 0.805 38 Q CB 0.887 29.688 28.738 0.105 0.000 1.226 38 Q HN 0.697 nan 8.270 nan 0.000 0.476 39 R N 3.410 123.895 120.500 -0.025 0.000 2.615 39 R HA 0.328 4.654 4.340 -0.023 0.000 0.270 39 R C -2.258 174.048 176.300 0.009 0.000 1.081 39 R CA -1.745 54.350 56.100 -0.009 0.000 1.154 39 R CB 0.098 30.399 30.300 0.001 0.000 1.063 39 R HN 0.491 nan 8.270 nan 0.000 0.519 40 P HA -0.055 nan 4.420 nan 0.000 0.262 40 P C 0.432 177.741 177.300 0.017 0.000 1.182 40 P CA 1.020 64.134 63.100 0.023 0.000 0.761 40 P CB 0.445 32.162 31.700 0.027 0.000 0.795 41 G N 1.730 110.539 108.800 0.014 0.000 2.184 41 G HA2 -0.255 3.691 3.960 -0.023 0.000 0.264 41 G HA3 -0.255 3.691 3.960 -0.023 0.000 0.264 41 G C 0.028 174.930 174.900 0.003 0.000 0.975 41 G CA -0.059 45.046 45.100 0.009 0.000 0.642 41 G HN 0.592 nan 8.290 nan 0.000 0.536 42 Q N -0.198 119.603 119.800 0.001 0.000 2.359 42 Q HA 0.677 5.003 4.340 -0.023 0.000 0.275 42 Q C -0.133 175.858 176.000 -0.014 0.000 1.082 42 Q CA -0.610 55.191 55.803 -0.003 0.000 0.849 42 Q CB 1.725 30.465 28.738 0.002 0.000 1.377 42 Q HN 0.210 nan 8.270 nan 0.000 0.452 43 S N 1.652 117.340 115.700 -0.021 0.000 2.614 43 S HA 0.320 4.776 4.470 -0.023 0.000 0.265 43 S C -2.250 172.331 174.600 -0.033 0.000 1.303 43 S CA -0.922 57.253 58.200 -0.041 0.000 1.000 43 S CB 0.129 63.303 63.200 -0.044 0.000 0.935 43 S HN 0.355 nan 8.310 nan 0.000 0.551 44 P HA 0.205 nan 4.420 nan 0.000 0.269 44 P C -0.816 176.508 177.300 0.039 0.000 1.215 44 P CA -0.306 62.784 63.100 -0.017 0.000 0.780 44 P CB 0.266 31.894 31.700 -0.120 0.000 0.898 45 K N 1.558 122.028 120.400 0.116 0.000 2.422 45 K HA 0.541 4.847 4.320 -0.023 0.000 0.251 45 K C -1.144 175.556 176.600 0.166 0.000 0.933 45 K CA -1.205 55.155 56.287 0.122 0.000 0.798 45 K CB 1.287 33.825 32.500 0.064 0.000 1.238 45 K HN 0.141 nan 8.250 nan 0.000 0.428 46 L N 3.865 125.123 121.223 0.058 0.000 2.453 46 L HA 0.131 4.457 4.340 -0.023 0.000 0.272 46 L C 0.002 176.804 176.870 -0.114 0.000 1.182 46 L CA 0.275 54.974 54.840 -0.235 0.000 0.858 46 L CB 0.254 41.975 42.059 -0.563 0.000 1.120 46 L HN 0.942 nan 8.230 nan 0.000 0.474 47 L N 4.825 125.971 121.223 -0.128 0.000 2.519 47 L HA 0.338 4.664 4.340 -0.023 0.000 0.194 47 L C -0.103 176.809 176.870 0.070 0.000 1.072 47 L CA -0.046 54.769 54.840 -0.041 0.000 0.845 47 L CB 0.199 42.199 42.059 -0.099 0.000 1.138 47 L HN 0.414 nan 8.230 nan 0.000 0.487 48 I N -0.210 120.410 120.570 0.084 0.000 2.619 48 I HA 0.305 4.461 4.170 -0.023 0.000 0.292 48 I C -1.220 174.977 176.117 0.133 0.000 1.100 48 I CA -0.583 60.789 61.300 0.120 0.000 1.043 48 I CB 1.951 40.085 38.000 0.223 0.000 1.239 48 I HN 0.039 nan 8.210 nan 0.000 0.420 49 Y N 2.357 122.697 120.300 0.066 0.000 2.605 49 Y HA 0.507 5.043 4.550 -0.024 0.000 0.343 49 Y C 0.095 176.020 175.900 0.041 0.000 1.036 49 Y CA -1.161 56.960 58.100 0.034 0.000 1.065 49 Y CB 1.047 39.532 38.460 0.042 0.000 1.288 49 Y HN 0.611 nan 8.280 nan 0.000 0.481 50 Q N 1.605 121.501 119.800 0.160 0.000 2.435 50 Q HA -0.248 4.078 4.340 -0.023 0.000 0.312 50 Q C 0.551 176.538 176.000 -0.023 0.000 1.333 50 Q CA 1.018 56.831 55.803 0.017 0.000 0.883 50 Q CB -1.530 27.245 28.738 0.061 0.000 1.170 50 Q HN 1.069 nan 8.270 nan 0.000 0.443 51 V N -3.235 116.677 119.914 -0.004 0.000 0.449 51 V HA -0.462 3.644 4.120 -0.023 0.000 0.092 51 V C 1.167 177.342 176.094 0.134 0.000 2.531 51 V CA 2.805 65.155 62.300 0.085 0.000 3.708 51 V CB -1.765 30.146 31.823 0.147 0.000 0.981 51 V HN 0.851 nan 8.190 nan 0.000 1.031 52 S N -2.669 113.049 115.700 0.030 0.000 2.817 52 S HA 0.284 4.740 4.470 -0.023 0.000 0.262 52 S C 0.201 174.752 174.600 -0.081 0.000 1.051 52 S CA 0.527 58.734 58.200 0.012 0.000 1.185 52 S CB 1.111 64.323 63.200 0.021 0.000 1.152 52 S HN 0.635 nan 8.310 nan 0.000 0.653 53 T N 3.648 118.062 114.554 -0.234 0.000 2.744 53 T HA 0.398 4.734 4.350 -0.023 0.000 0.291 53 T C -0.093 174.366 174.700 -0.401 0.000 0.957 53 T CA -0.421 61.437 62.100 -0.403 0.000 1.002 53 T CB 0.780 69.199 68.868 -0.748 0.000 0.919 53 T HN 0.260 nan 8.240 nan 0.000 0.468 54 R N 2.035 122.447 120.500 -0.148 0.000 2.442 54 R HA 0.215 4.541 4.340 -0.023 0.000 0.291 54 R C 0.049 176.429 176.300 0.133 0.000 1.069 54 R CA -0.415 55.688 56.100 0.006 0.000 1.022 54 R CB 0.329 30.658 30.300 0.049 0.000 0.976 54 R HN 0.494 nan 8.270 nan 0.000 0.443 55 F N 1.896 121.912 119.950 0.109 0.000 2.444 55 F HA 0.012 4.527 4.527 -0.021 0.000 0.331 55 F C 0.657 176.529 175.800 0.120 0.000 1.167 55 F CA -0.394 57.748 58.000 0.236 0.000 1.262 55 F CB 0.729 39.844 39.000 0.192 0.000 1.196 55 F HN 0.562 nan 8.300 nan 0.000 0.583 56 S N 2.608 117.889 115.700 -0.697 0.000 2.552 56 S HA 0.375 4.831 4.470 -0.023 0.000 0.289 56 S C 0.991 175.369 174.600 -0.370 0.000 1.304 56 S CA -0.019 57.873 58.200 -0.513 0.000 1.063 56 S CB 0.346 63.195 63.200 -0.586 0.000 0.848 56 S HN 1.952 nan 8.310 nan 0.000 0.499 57 G N 1.331 110.038 108.800 -0.155 0.000 2.205 57 G HA2 -0.249 3.697 3.960 -0.023 0.000 0.261 57 G HA3 -0.249 3.697 3.960 -0.023 0.000 0.261 57 G C 0.080 174.978 174.900 -0.003 0.000 0.980 57 G CA 0.008 45.070 45.100 -0.063 0.000 0.632 57 G HN 1.337 nan 8.290 nan 0.000 0.533 58 V N 3.266 123.186 119.914 0.011 0.000 2.455 58 V HA 0.403 4.509 4.120 -0.023 0.000 0.273 58 V C -1.130 175.021 176.094 0.094 0.000 1.045 58 V CA -1.266 61.048 62.300 0.024 0.000 0.976 58 V CB 1.027 32.859 31.823 0.015 0.000 0.993 58 V HN 0.197 nan 8.190 nan 0.000 0.475 59 P HA 0.061 nan 4.420 nan 0.000 0.268 59 P C 0.249 177.693 177.300 0.240 0.000 1.208 59 P CA -0.151 63.074 63.100 0.209 0.000 0.777 59 P CB 0.477 32.334 31.700 0.261 0.000 0.875 60 D N 1.375 121.853 120.400 0.130 0.000 2.378 60 D HA -0.135 4.491 4.640 -0.023 0.000 0.227 60 D C 1.300 177.633 176.300 0.055 0.000 1.012 60 D CA 0.550 54.605 54.000 0.091 0.000 0.905 60 D CB -0.496 40.331 40.800 0.045 0.000 0.895 60 D HN 0.447 nan 8.370 nan 0.000 0.532 61 R N -0.392 120.126 120.500 0.030 0.000 2.237 61 R HA 0.022 4.348 4.340 -0.023 0.000 0.219 61 R C -0.105 176.042 176.300 -0.254 0.000 1.080 61 R CA 0.245 56.269 56.100 -0.127 0.000 0.995 61 R CB -0.655 29.522 30.300 -0.204 0.000 0.875 61 R HN 0.067 nan 8.270 nan 0.000 0.462 62 F N 2.136 122.073 119.950 -0.022 0.000 2.420 62 F HA 0.278 4.792 4.527 -0.022 0.000 0.352 62 F C 0.461 176.229 175.800 -0.053 0.000 1.108 62 F CA -0.321 57.653 58.000 -0.042 0.000 1.162 62 F CB 1.529 40.529 39.000 0.000 0.000 1.118 62 F HN 0.077 nan 8.300 nan 0.000 0.510 63 S N 1.622 117.352 115.700 0.051 0.000 2.564 63 S HA 0.926 5.382 4.470 -0.023 0.000 0.274 63 S C -0.689 173.893 174.600 -0.030 0.000 1.124 63 S CA -0.833 57.376 58.200 0.014 0.000 0.869 63 S CB 1.812 65.003 63.200 -0.015 0.000 1.105 63 S HN 0.906 nan 8.310 nan 0.000 0.472 64 G N 0.345 109.153 108.800 0.013 0.000 2.524 64 G HA2 0.752 4.698 3.960 -0.023 0.000 0.310 64 G HA3 0.752 4.698 3.960 -0.023 0.000 0.310 64 G C -0.708 174.254 174.900 0.104 0.000 1.279 64 G CA -0.427 44.710 45.100 0.060 0.000 0.974 64 G HN 1.592 nan 8.290 nan 0.000 0.484 65 S N -0.618 115.180 115.700 0.163 0.000 2.671 65 S HA 0.974 5.430 4.470 -0.023 0.000 0.277 65 S C -0.078 174.669 174.600 0.244 0.000 1.165 65 S CA 0.081 58.371 58.200 0.150 0.000 0.822 65 S CB 1.761 65.004 63.200 0.070 0.000 1.150 65 S HN 2.611 nan 8.310 nan 0.000 0.479 66 G N -0.208 108.685 108.800 0.156 0.000 2.353 66 G HA2 0.452 4.398 3.960 -0.023 0.000 0.424 66 G HA3 0.452 4.398 3.960 -0.023 0.000 0.424 66 G C -0.780 174.128 174.900 0.014 0.000 1.320 66 G CA -0.009 45.122 45.100 0.051 0.000 0.995 66 G HN 2.064 nan 8.290 nan 0.000 0.580 67 S N -0.927 114.599 115.700 -0.291 0.000 2.548 67 S HA 0.716 5.172 4.470 -0.023 0.000 0.278 67 S C 1.116 175.524 174.600 -0.320 0.000 1.150 67 S CA 1.170 59.281 58.200 -0.147 0.000 0.907 67 S CB 0.995 64.144 63.200 -0.085 0.000 1.108 67 S HN 2.979 nan 8.310 nan 0.000 0.459 68 G N 3.638 112.412 108.800 -0.043 0.000 5.059 68 G HA2 -0.383 3.563 3.960 -0.023 0.000 0.336 68 G HA3 -0.383 3.563 3.960 -0.023 0.000 0.336 68 G C 0.921 175.839 174.900 0.031 0.000 1.364 68 G CA 1.638 46.741 45.100 0.005 0.000 1.020 68 G HN 2.124 nan 8.290 nan 0.000 0.807 69 T N -2.454 111.968 114.554 -0.220 0.000 3.058 69 T HA 0.486 4.822 4.350 -0.023 0.000 0.278 69 T C -0.070 174.431 174.700 -0.331 0.000 0.974 69 T CA 1.133 63.164 62.100 -0.116 0.000 0.893 69 T CB 0.950 69.794 68.868 -0.040 0.000 1.138 69 T HN 0.726 nan 8.240 nan 0.000 0.529 70 D N 0.195 120.088 120.400 -0.845 0.000 2.696 70 D HA 0.595 5.221 4.640 -0.023 0.000 0.251 70 D C -1.482 174.301 176.300 -0.861 0.000 1.188 70 D CA -0.555 53.106 54.000 -0.565 0.000 0.876 70 D CB 1.067 41.697 40.800 -0.283 0.000 1.334 70 D HN 0.142 nan 8.370 nan 0.000 0.540 71 F N 1.129 121.155 119.950 0.127 0.000 2.599 71 F HA 0.629 5.143 4.527 -0.022 0.000 0.311 71 F C -0.064 175.916 175.800 0.301 0.000 1.076 71 F CA -0.709 57.417 58.000 0.210 0.000 0.937 71 F CB 2.776 41.913 39.000 0.229 0.000 1.282 71 F HN 0.040 nan 8.300 nan 0.000 0.460 72 T N 2.774 117.609 114.554 0.468 0.000 2.971 72 T HA 0.502 4.838 4.350 -0.023 0.000 0.304 72 T C -1.682 173.022 174.700 0.007 0.000 1.038 72 T CA -0.446 61.793 62.100 0.231 0.000 1.007 72 T CB 1.820 70.736 68.868 0.081 0.000 1.055 72 T HN 0.475 nan 8.240 nan 0.000 0.451 73 L N 3.716 124.661 121.223 -0.464 0.000 2.295 73 L HA 0.675 5.001 4.340 -0.023 0.000 0.285 73 L C -0.362 176.238 176.870 -0.449 0.000 1.035 73 L CA -0.144 54.218 54.840 -0.798 0.000 0.806 73 L CB 0.617 41.665 42.059 -1.685 0.000 1.214 73 L HN 0.543 nan 8.230 nan 0.000 0.426 74 R N 5.737 126.052 120.500 -0.308 0.000 2.670 74 R HA 0.672 4.998 4.340 -0.023 0.000 0.289 74 R C -1.277 174.849 176.300 -0.291 0.000 0.965 74 R CA -0.771 55.178 56.100 -0.252 0.000 0.899 74 R CB 2.028 32.229 30.300 -0.165 0.000 1.173 74 R HN 0.594 nan 8.270 nan 0.000 0.456 75 I N 1.656 122.021 120.570 -0.342 0.000 2.410 75 I HA 0.096 4.252 4.170 -0.023 0.000 0.286 75 I C 1.274 177.206 176.117 -0.308 0.000 1.009 75 I CA -0.356 60.663 61.300 -0.468 0.000 1.111 75 I CB 2.122 39.774 38.000 -0.579 0.000 1.262 75 I HN 0.766 nan 8.210 nan 0.000 0.443 76 S N 5.135 120.675 115.700 -0.266 0.000 2.402 76 S HA -0.045 4.411 4.470 -0.023 0.000 0.229 76 S C 1.016 175.529 174.600 -0.145 0.000 1.021 76 S CA 0.560 58.659 58.200 -0.168 0.000 0.974 76 S CB 0.074 63.197 63.200 -0.129 0.000 0.800 76 S HN 0.752 nan 8.310 nan 0.000 0.484 77 R N 0.676 121.076 120.500 -0.167 0.000 2.695 77 R HA 0.401 4.727 4.340 -0.023 0.000 0.288 77 R C -1.928 174.293 176.300 -0.132 0.000 1.344 77 R CA -0.344 55.684 56.100 -0.120 0.000 1.005 77 R CB 1.403 31.652 30.300 -0.085 0.000 1.233 77 R HN 0.146 nan 8.270 nan 0.000 0.442 78 V N 3.505 123.349 119.914 -0.116 0.000 2.572 78 V HA 0.110 4.216 4.120 -0.023 0.000 0.291 78 V C 0.472 176.543 176.094 -0.039 0.000 1.039 78 V CA 0.256 62.499 62.300 -0.095 0.000 1.055 78 V CB 1.243 33.024 31.823 -0.069 0.000 0.969 78 V HN 0.697 nan 8.190 nan 0.000 0.482 79 E N 2.603 122.799 120.200 -0.007 0.000 2.222 79 E HA 0.656 4.992 4.350 -0.023 0.000 0.267 79 E C 0.951 177.583 176.600 0.053 0.000 0.963 79 E CA 0.081 56.497 56.400 0.026 0.000 0.837 79 E CB 1.699 31.428 29.700 0.048 0.000 1.183 79 E HN 0.639 nan 8.360 nan 0.000 0.403 80 A N 2.403 125.250 122.820 0.045 0.000 1.948 80 A HA -0.278 4.028 4.320 -0.023 0.000 0.220 80 A C 1.610 179.237 177.584 0.072 0.000 1.177 80 A CA 2.261 54.328 52.037 0.049 0.000 0.636 80 A CB -0.825 18.195 19.000 0.033 0.000 0.815 80 A HN 0.764 nan 8.150 nan 0.000 0.449 81 E N -0.716 119.534 120.200 0.084 0.000 2.478 81 E HA -0.124 4.212 4.350 -0.023 0.000 0.198 81 E C 0.266 176.955 176.600 0.148 0.000 1.046 81 E CA 0.941 57.401 56.400 0.099 0.000 0.870 81 E CB -0.194 29.563 29.700 0.094 0.000 0.818 81 E HN 0.497 nan 8.360 nan 0.000 0.527 82 D N 0.948 121.465 120.400 0.193 0.000 2.333 82 D HA 0.086 4.712 4.640 -0.023 0.000 0.208 82 D C 0.567 177.044 176.300 0.294 0.000 0.984 82 D CA 0.186 54.378 54.000 0.320 0.000 0.873 82 D CB 0.149 41.141 40.800 0.321 0.000 0.935 82 D HN 0.226 nan 8.370 nan 0.000 0.521 83 L N 0.602 121.935 121.223 0.182 0.000 2.453 83 L HA 0.390 4.716 4.340 -0.023 0.000 0.272 83 L C 1.256 178.195 176.870 0.116 0.000 1.182 83 L CA 0.307 55.244 54.840 0.161 0.000 0.858 83 L CB 0.562 42.683 42.059 0.104 0.000 1.120 83 L HN 0.112 nan 8.230 nan 0.000 0.474 84 G N 2.124 110.996 108.800 0.120 0.000 2.350 84 G HA2 0.186 4.132 3.960 -0.023 0.000 0.276 84 G HA3 0.186 4.132 3.960 -0.023 0.000 0.276 84 G C -1.762 173.153 174.900 0.024 0.000 1.313 84 G CA -0.815 44.303 45.100 0.029 0.000 0.903 84 G HN 0.325 nan 8.290 nan 0.000 0.490 85 V N 0.792 120.660 119.914 -0.078 0.000 2.417 85 V HA 0.574 4.680 4.120 -0.023 0.000 0.291 85 V C -0.932 175.003 176.094 -0.266 0.000 1.024 85 V CA -0.568 61.660 62.300 -0.121 0.000 0.861 85 V CB 0.984 32.710 31.823 -0.162 0.000 0.985 85 V HN 0.568 nan 8.190 nan 0.000 0.436 86 Y N 4.052 124.286 120.300 -0.110 0.000 2.320 86 Y HA 0.585 5.122 4.550 -0.020 0.000 0.334 86 Y C -0.415 175.460 175.900 -0.042 0.000 1.055 86 Y CA -0.300 57.842 58.100 0.070 0.000 1.143 86 Y CB 1.299 39.860 38.460 0.169 0.000 1.193 86 Y HN 0.539 nan 8.280 nan 0.000 0.477 87 Y N 2.076 122.674 120.300 0.497 0.000 2.350 87 Y HA 0.431 4.971 4.550 -0.017 0.000 0.338 87 Y C 0.130 176.300 175.900 0.450 0.000 0.961 87 Y CA -1.411 56.957 58.100 0.448 0.000 1.100 87 Y CB 1.133 39.816 38.460 0.372 0.000 1.179 87 Y HN 0.729 nan 8.280 nan 0.000 0.454 88 c N 1.911 120.650 118.600 0.233 0.000 2.534 88 c HA 0.766 5.322 4.570 -0.023 0.000 0.385 88 c C -0.586 173.564 174.090 0.100 0.000 1.264 88 c CA -0.935 55.175 56.329 -0.365 0.000 2.342 88 c CB 0.052 41.932 42.510 -1.051 0.000 2.564 88 c HN 0.767 nan 8.230 nan 0.000 0.603 89 F N 2.668 122.460 119.950 -0.263 0.000 2.588 89 F HA 0.558 5.074 4.527 -0.019 0.000 0.314 89 F C -0.907 174.703 175.800 -0.316 0.000 1.134 89 F CA -0.494 57.317 58.000 -0.315 0.000 0.961 89 F CB 1.682 40.515 39.000 -0.279 0.000 1.239 89 F HN 0.867 nan 8.300 nan 0.000 0.448 90 Q N 4.622 123.860 119.800 -0.937 0.000 2.316 90 Q HA 0.768 5.094 4.340 -0.023 0.000 0.264 90 Q C -1.209 174.146 176.000 -1.075 0.000 0.987 90 Q CA -0.391 54.951 55.803 -0.768 0.000 0.852 90 Q CB 1.963 30.438 28.738 -0.438 0.000 1.287 90 Q HN 0.751 nan 8.270 nan 0.000 0.448 91 A N 2.332 124.758 122.820 -0.656 0.000 2.564 91 A HA 0.288 4.594 4.320 -0.023 0.000 0.279 91 A C 0.820 178.213 177.584 -0.318 0.000 1.232 91 A CA -0.156 51.570 52.037 -0.518 0.000 0.950 91 A CB 0.066 18.872 19.000 -0.322 0.000 1.138 91 A HN 0.699 nan 8.150 nan 0.000 0.526 92 S N -0.140 115.454 115.700 -0.176 0.000 2.414 92 S HA 0.252 4.708 4.470 -0.023 0.000 0.227 92 S C 0.502 175.042 174.600 -0.099 0.000 1.022 92 S CA 0.646 58.816 58.200 -0.051 0.000 0.958 92 S CB -0.106 63.134 63.200 0.066 0.000 0.797 92 S HN 0.511 nan 8.310 nan 0.000 0.493 93 L N 1.207 122.352 121.223 -0.130 0.000 2.401 93 L HA 0.527 4.853 4.340 -0.023 0.000 0.266 93 L C -1.061 175.737 176.870 -0.120 0.000 0.991 93 L CA -0.781 53.998 54.840 -0.101 0.000 0.818 93 L CB 2.181 44.198 42.059 -0.070 0.000 1.321 93 L HN -0.138 nan 8.230 nan 0.000 0.413 94 V N 3.115 122.975 119.914 -0.090 0.000 2.465 94 V HA 0.322 4.428 4.120 -0.023 0.000 0.279 94 V C -1.683 174.378 176.094 -0.056 0.000 1.045 94 V CA -1.203 61.051 62.300 -0.077 0.000 0.938 94 V CB 1.164 32.949 31.823 -0.063 0.000 0.986 94 V HN 0.643 nan 8.190 nan 0.000 0.467 95 P HA 0.300 nan 4.420 nan 0.000 0.276 95 P C -0.615 176.631 177.300 -0.091 0.000 1.230 95 P CA -0.411 62.661 63.100 -0.046 0.000 0.776 95 P CB 0.750 32.441 31.700 -0.015 0.000 0.888 96 L N 2.564 123.723 121.223 -0.107 0.000 2.453 96 L HA 0.268 4.594 4.340 -0.023 0.000 0.272 96 L C 1.024 177.793 176.870 -0.168 0.000 1.182 96 L CA 0.204 54.895 54.840 -0.249 0.000 0.858 96 L CB -0.072 41.893 42.059 -0.157 0.000 1.120 96 L HN 0.550 nan 8.230 nan 0.000 0.474 97 T N -0.846 113.492 114.554 -0.359 0.000 2.912 97 T HA 0.633 4.969 4.350 -0.023 0.000 0.299 97 T C -0.679 173.946 174.700 -0.124 0.000 1.052 97 T CA -0.709 61.322 62.100 -0.114 0.000 0.996 97 T CB 1.422 70.258 68.868 -0.053 0.000 1.070 97 T HN 0.152 nan 8.240 nan 0.000 0.465 98 F N 0.833 120.911 119.950 0.214 0.000 2.425 98 F HA 0.664 5.181 4.527 -0.016 0.000 0.331 98 F C 1.420 177.319 175.800 0.165 0.000 1.085 98 F CA -0.431 57.718 58.000 0.248 0.000 1.028 98 F CB 1.394 40.488 39.000 0.156 0.000 1.177 98 F HN 0.998 nan 8.300 nan 0.000 0.487 99 G N 0.361 109.396 108.800 0.392 0.000 2.667 99 G HA2 0.345 4.291 3.960 -0.023 0.000 0.250 99 G HA3 0.345 4.291 3.960 -0.023 0.000 0.250 99 G C 0.743 175.865 174.900 0.370 0.000 1.212 99 G CA -0.080 45.196 45.100 0.293 0.000 0.874 99 G HN 0.906 nan 8.290 nan 0.000 0.561 100 A N -0.698 122.270 122.820 0.246 0.000 2.121 100 A HA 0.481 4.787 4.320 -0.023 0.000 0.218 100 A C 1.536 179.239 177.584 0.198 0.000 1.154 100 A CA 1.632 53.796 52.037 0.211 0.000 0.679 100 A CB -0.868 18.204 19.000 0.121 0.000 0.795 100 A HN 2.601 nan 8.150 nan 0.000 0.458 101 G N -2.776 106.078 108.800 0.090 0.000 2.697 101 G HA2 0.164 4.110 3.960 -0.023 0.000 0.686 101 G HA3 0.164 4.110 3.960 -0.023 0.000 0.686 101 G C -0.551 174.288 174.900 -0.103 0.000 1.179 101 G CA -0.365 44.544 45.100 -0.318 0.000 0.765 101 G HN 0.640 nan 8.290 nan 0.000 0.649 102 T N 2.348 116.852 114.554 -0.083 0.000 2.847 102 T HA 0.503 4.839 4.350 -0.023 0.000 0.291 102 T C 0.165 174.904 174.700 0.065 0.000 0.998 102 T CA -0.663 61.460 62.100 0.039 0.000 0.967 102 T CB 1.236 70.172 68.868 0.114 0.000 0.954 102 T HN 0.610 nan 8.240 nan 0.000 0.441 103 K N 2.659 123.085 120.400 0.043 0.000 2.310 103 K HA 0.348 4.654 4.320 -0.023 0.000 0.290 103 K C -0.452 176.218 176.600 0.117 0.000 1.077 103 K CA -0.729 55.603 56.287 0.075 0.000 0.922 103 K CB 0.641 33.169 32.500 0.046 0.000 1.057 103 K HN 0.281 nan 8.250 nan 0.000 0.479 104 L N 3.924 125.260 121.223 0.188 0.000 2.278 104 L HA 0.131 4.457 4.340 -0.023 0.000 0.287 104 L C -0.028 176.931 176.870 0.148 0.000 1.072 104 L CA 0.953 55.892 54.840 0.166 0.000 0.819 104 L CB 0.109 42.320 42.059 0.253 0.000 1.176 104 L HN 0.713 nan 8.230 nan 0.000 0.435 105 E N 3.039 123.316 120.200 0.128 0.000 4.498 105 E HA 0.436 4.772 4.350 -0.023 0.000 0.200 105 E C -0.882 175.797 176.600 0.131 0.000 1.108 105 E CA -0.948 55.540 56.400 0.146 0.000 0.970 105 E CB 0.845 30.671 29.700 0.210 0.000 2.109 105 E HN 0.360 nan 8.360 nan 0.000 0.453 106 K N 0.511 120.946 120.400 0.058 0.000 2.435 106 K HA 0.511 4.817 4.320 -0.023 0.000 0.251 106 K C -1.335 175.141 176.600 -0.206 0.000 0.954 106 K CA -0.500 55.799 56.287 0.020 0.000 0.820 106 K CB 2.081 34.600 32.500 0.032 0.000 1.292 106 K HN 0.391 nan 8.250 nan 0.000 0.436 107 R N 0.232 120.420 120.500 -0.520 0.000 2.747 107 R HA 0.629 4.955 4.340 -0.023 0.000 0.272 107 R C -1.433 174.584 176.300 -0.472 0.000 1.032 107 R CA -1.111 54.686 56.100 -0.505 0.000 0.896 107 R CB 0.600 30.575 30.300 -0.542 0.000 1.253 107 R HN 0.517 nan 8.270 nan 0.000 0.461 108 A N 0.921 123.604 122.820 -0.229 0.000 2.425 108 A HA 0.256 4.562 4.320 -0.023 0.000 0.242 108 A C -0.545 177.059 177.584 0.034 0.000 1.077 108 A CA -0.164 51.836 52.037 -0.061 0.000 0.781 108 A CB -0.098 18.890 19.000 -0.019 0.000 1.020 108 A HN 0.654 nan 8.150 nan 0.000 0.494 109 D N 0.078 120.591 120.400 0.188 0.000 2.400 109 D HA 0.460 5.086 4.640 -0.023 0.000 0.238 109 D C 0.085 176.550 176.300 0.275 0.000 1.157 109 D CA 1.432 55.637 54.000 0.341 0.000 0.889 109 D CB 0.899 41.854 40.800 0.258 0.000 1.199 109 D HN 0.774 nan 8.370 nan 0.000 0.436 110 A N 0.592 123.634 122.820 0.370 0.000 2.459 110 A HA 0.664 4.970 4.320 -0.023 0.000 0.296 110 A C -0.612 177.142 177.584 0.283 0.000 1.039 110 A CA -0.683 51.513 52.037 0.266 0.000 0.698 110 A CB 1.412 20.545 19.000 0.222 0.000 1.261 110 A HN 0.536 nan 8.150 nan 0.000 0.405 111 A N 3.898 126.832 122.820 0.190 0.000 2.388 111 A HA 0.725 5.031 4.320 -0.023 0.000 0.257 111 A C -2.214 175.420 177.584 0.083 0.000 1.095 111 A CA -1.306 50.805 52.037 0.123 0.000 0.791 111 A CB -0.310 18.752 19.000 0.103 0.000 1.029 111 A HN 0.597 nan 8.150 nan 0.000 0.489 112 P HA 0.162 nan 4.420 nan 0.000 0.271 112 P C -0.422 176.914 177.300 0.060 0.000 1.218 112 P CA 0.089 63.231 63.100 0.070 0.000 0.780 112 P CB 0.557 32.182 31.700 -0.125 0.000 0.901 113 T N 2.098 116.713 114.554 0.101 0.000 2.728 113 T HA 0.291 4.627 4.350 -0.023 0.000 0.296 113 T C 0.130 174.884 174.700 0.091 0.000 0.940 113 T CA -0.230 61.918 62.100 0.079 0.000 1.013 113 T CB 0.189 69.105 68.868 0.080 0.000 0.912 113 T HN 0.090 nan 8.240 nan 0.000 0.484 114 V N 3.717 123.662 119.914 0.052 0.000 2.459 114 V HA 0.595 4.701 4.120 -0.023 0.000 0.295 114 V C 0.004 176.126 176.094 0.046 0.000 1.029 114 V CA -0.638 61.687 62.300 0.043 0.000 0.874 114 V CB 1.813 33.620 31.823 -0.026 0.000 0.985 114 V HN 0.915 nan 8.190 nan 0.000 0.438 115 S N 4.955 120.712 115.700 0.096 0.000 2.571 115 S HA 0.684 5.140 4.470 -0.023 0.000 0.284 115 S C -0.702 173.855 174.600 -0.072 0.000 1.128 115 S CA -0.399 57.807 58.200 0.009 0.000 0.970 115 S CB 1.922 65.228 63.200 0.176 0.000 1.039 115 S HN 0.676 nan 8.310 nan 0.000 0.485 116 I N 2.601 122.981 120.570 -0.317 0.000 2.603 116 I HA 0.688 4.844 4.170 -0.023 0.000 0.300 116 I C -1.887 173.868 176.117 -0.602 0.000 1.017 116 I CA -1.117 60.069 61.300 -0.190 0.000 1.098 116 I CB 1.137 39.199 38.000 0.103 0.000 1.279 116 I HN 0.589 nan 8.210 nan 0.000 0.437 117 F N 6.393 126.387 119.950 0.074 0.000 2.557 117 F HA 0.503 5.017 4.527 -0.023 0.000 0.316 117 F C -2.332 173.323 175.800 -0.242 0.000 1.141 117 F CA -1.946 55.994 58.000 -0.100 0.000 0.922 117 F CB 1.490 40.470 39.000 -0.033 0.000 1.194 117 F HN 0.246 nan 8.300 nan 0.000 0.443 118 P HA 0.205 nan 4.420 nan 0.000 0.273 118 P C -2.579 174.563 177.300 -0.262 0.000 1.250 118 P CA -1.186 61.583 63.100 -0.552 0.000 0.793 118 P CB -0.047 31.204 31.700 -0.748 0.000 1.011 119 P HA 0.025 nan 4.420 nan 0.000 0.267 119 P C -0.147 177.024 177.300 -0.215 0.000 1.200 119 P CA 0.169 63.058 63.100 -0.351 0.000 0.772 119 P CB 0.064 31.384 31.700 -0.632 0.000 0.855 120 S N 0.745 116.354 115.700 -0.152 0.000 2.592 120 S HA 0.143 4.599 4.470 -0.023 0.000 0.271 120 S C 1.195 175.745 174.600 -0.084 0.000 1.326 120 S CA -0.306 57.835 58.200 -0.097 0.000 1.024 120 S CB 0.500 63.653 63.200 -0.077 0.000 0.921 120 S HN 0.324 nan 8.310 nan 0.000 0.527 121 S N 1.815 117.484 115.700 -0.051 0.000 2.383 121 S HA -0.139 4.317 4.470 -0.023 0.000 0.229 121 S C 1.652 176.232 174.600 -0.033 0.000 1.030 121 S CA 1.674 59.855 58.200 -0.032 0.000 1.002 121 S CB -0.568 62.624 63.200 -0.015 0.000 0.829 121 S HN 0.859 nan 8.310 nan 0.000 0.467 122 E N 1.407 121.585 120.200 -0.037 0.000 2.058 122 E HA -0.201 4.135 4.350 -0.023 0.000 0.194 122 E C 2.213 178.788 176.600 -0.042 0.000 0.997 122 E CA 1.232 57.612 56.400 -0.035 0.000 0.801 122 E CB -0.223 29.456 29.700 -0.035 0.000 0.746 122 E HN 0.551 nan 8.360 nan 0.000 0.450 123 Q N 0.302 120.067 119.800 -0.059 0.000 2.079 123 Q HA -0.142 4.184 4.340 -0.023 0.000 0.200 123 Q C 2.171 178.133 176.000 -0.063 0.000 0.974 123 Q CA 0.979 56.742 55.803 -0.068 0.000 0.840 123 Q CB -0.056 28.624 28.738 -0.096 0.000 0.898 123 Q HN 0.301 nan 8.270 nan 0.000 0.430 124 L N 0.501 121.683 121.223 -0.068 0.000 2.079 124 L HA -0.199 4.127 4.340 -0.023 0.000 0.210 124 L C 2.737 179.598 176.870 -0.015 0.000 1.081 124 L CA 1.762 56.577 54.840 -0.042 0.000 0.752 124 L CB -0.778 41.266 42.059 -0.025 0.000 0.896 124 L HN 0.467 nan 8.230 nan 0.000 0.433 125 T N -3.813 110.731 114.554 -0.016 0.000 2.915 125 T HA -0.135 4.201 4.350 -0.023 0.000 0.269 125 T C 1.820 176.515 174.700 -0.009 0.000 1.071 125 T CA 1.156 63.252 62.100 -0.007 0.000 1.132 125 T CB -0.384 68.480 68.868 -0.008 0.000 0.878 125 T HN 0.430 nan 8.240 nan 0.000 0.479 126 S N 0.177 115.867 115.700 -0.016 0.000 2.593 126 S HA 0.448 4.904 4.470 -0.023 0.000 0.217 126 S C 1.837 176.430 174.600 -0.013 0.000 0.966 126 S CA 0.352 58.543 58.200 -0.015 0.000 0.914 126 S CB -0.549 62.638 63.200 -0.021 0.000 0.776 126 S HN 1.296 nan 8.310 nan 0.000 0.523 127 G N -0.341 108.453 108.800 -0.010 0.000 2.176 127 G HA2 -0.026 3.920 3.960 -0.023 0.000 0.232 127 G HA3 -0.026 3.920 3.960 -0.023 0.000 0.232 127 G C 0.297 175.192 174.900 -0.008 0.000 0.986 127 G CA -0.268 44.830 45.100 -0.002 0.000 0.643 127 G HN 1.117 nan 8.290 nan 0.000 0.522 128 G N -1.051 107.732 108.800 -0.029 0.000 2.644 128 G HA2 0.910 4.856 3.960 -0.023 0.000 0.307 128 G HA3 0.910 4.856 3.960 -0.023 0.000 0.307 128 G C -0.410 174.436 174.900 -0.091 0.000 1.250 128 G CA -0.145 44.926 45.100 -0.048 0.000 0.996 128 G HN 1.719 nan 8.290 nan 0.000 0.489 129 A N 0.305 123.048 122.820 -0.128 0.000 2.667 129 A HA 0.651 4.957 4.320 -0.023 0.000 0.291 129 A C -0.378 177.054 177.584 -0.253 0.000 1.123 129 A CA -0.411 51.471 52.037 -0.259 0.000 0.832 129 A CB 0.804 19.630 19.000 -0.291 0.000 1.396 129 A HN 0.722 nan 8.150 nan 0.000 0.401 130 S N 0.816 116.367 115.700 -0.249 0.000 2.462 130 S HA 0.635 5.091 4.470 -0.023 0.000 0.294 130 S C 0.026 174.482 174.600 -0.240 0.000 1.144 130 S CA -0.485 57.581 58.200 -0.223 0.000 1.088 130 S CB 1.466 64.568 63.200 -0.163 0.000 1.009 130 S HN 0.666 nan 8.310 nan 0.000 0.484 131 V N 3.616 123.376 119.914 -0.257 0.000 2.513 131 V HA 0.577 4.683 4.120 -0.023 0.000 0.299 131 V C -0.350 175.713 176.094 -0.052 0.000 1.035 131 V CA -0.658 61.562 62.300 -0.132 0.000 0.889 131 V CB 1.671 33.410 31.823 -0.139 0.000 0.988 131 V HN 0.652 nan 8.190 nan 0.000 0.440 132 V N 3.182 123.208 119.914 0.186 0.000 2.604 132 V HA 0.481 4.587 4.120 -0.023 0.000 0.305 132 V C -0.488 175.777 176.094 0.284 0.000 1.043 132 V CA -0.502 61.879 62.300 0.135 0.000 0.888 132 V CB 1.931 33.674 31.823 -0.133 0.000 0.995 132 V HN 1.021 nan 8.190 nan 0.000 0.429 133 c N 5.923 124.610 118.600 0.144 0.000 2.369 133 c HA 0.774 5.330 4.570 -0.023 0.000 0.322 133 c C -0.806 173.160 174.090 -0.205 0.000 1.258 133 c CA -0.634 55.681 56.329 -0.024 0.000 1.487 133 c CB -0.116 42.251 42.510 -0.239 0.000 2.165 133 c HN 0.686 nan 8.230 nan 0.000 0.483 134 F N 5.582 125.641 119.950 0.181 0.000 2.443 134 F HA 0.717 5.229 4.527 -0.025 0.000 0.335 134 F C -0.084 175.767 175.800 0.084 0.000 1.104 134 F CA -0.827 57.252 58.000 0.132 0.000 1.013 134 F CB 1.364 40.471 39.000 0.179 0.000 1.136 134 F HN 0.269 nan 8.300 nan 0.000 0.470 135 L N 4.405 125.797 121.223 0.283 0.000 2.388 135 L HA 0.442 4.768 4.340 -0.023 0.000 0.267 135 L C -0.801 176.312 176.870 0.405 0.000 0.995 135 L CA -0.369 54.595 54.840 0.207 0.000 0.864 135 L CB 0.889 42.952 42.059 0.006 0.000 1.216 135 L HN 0.441 nan 8.230 nan 0.000 0.430 136 N N 1.991 120.884 118.700 0.323 0.000 2.361 136 N HA 0.399 5.125 4.740 -0.023 0.000 0.302 136 N C -0.267 175.381 175.510 0.229 0.000 1.074 136 N CA -0.824 52.378 53.050 0.253 0.000 0.850 136 N CB 1.517 40.084 38.487 0.134 0.000 1.228 136 N HN 0.486 nan 8.380 nan 0.000 0.491 137 N N -0.348 118.413 118.700 0.102 0.000 2.756 137 N HA -0.208 4.518 4.740 -0.023 0.000 0.248 137 N C -1.212 174.372 175.510 0.123 0.000 1.062 137 N CA 0.479 53.556 53.050 0.045 0.000 0.696 137 N CB -1.567 36.950 38.487 0.050 0.000 0.946 137 N HN 0.484 nan 8.380 nan 0.000 0.548 138 F N -1.649 118.367 119.950 0.109 0.000 2.483 138 F HA 0.818 5.331 4.527 -0.024 0.000 0.329 138 F C -0.166 175.825 175.800 0.318 0.000 1.064 138 F CA -1.337 56.716 58.000 0.089 0.000 0.986 138 F CB 1.071 39.958 39.000 -0.188 0.000 1.218 138 F HN 0.012 nan 8.300 nan 0.000 0.484 139 Y N 2.539 123.101 120.300 0.437 0.000 2.482 139 Y HA 0.475 5.011 4.550 -0.024 0.000 0.334 139 Y C -2.874 173.329 175.900 0.506 0.000 1.091 139 Y CA -2.319 56.047 58.100 0.444 0.000 1.027 139 Y CB 2.482 41.098 38.460 0.261 0.000 1.306 139 Y HN 0.534 nan 8.280 nan 0.000 0.446 140 P HA 0.104 nan 4.420 nan 0.000 0.277 140 P C -0.405 176.831 177.300 -0.107 0.000 1.276 140 P CA -0.126 62.510 63.100 -0.773 0.000 0.788 140 P CB 1.020 32.408 31.700 -0.521 0.000 1.114 141 K N -0.634 119.506 120.400 -0.434 0.000 2.365 141 K HA -0.011 4.295 4.320 -0.023 0.000 0.199 141 K C -0.077 176.539 176.600 0.027 0.000 1.045 141 K CA 0.753 56.807 56.287 -0.387 0.000 0.962 141 K CB -0.458 31.325 32.500 -1.197 0.000 0.759 141 K HN 0.286 nan 8.250 nan 0.000 0.469 142 D N 2.007 122.380 120.400 -0.044 0.000 2.382 142 D HA 0.121 4.747 4.640 -0.023 0.000 0.259 142 D C -0.380 175.966 176.300 0.076 0.000 1.224 142 D CA 0.545 54.534 54.000 -0.018 0.000 0.894 142 D CB 0.877 41.626 40.800 -0.085 0.000 1.127 142 D HN 0.264 nan 8.370 nan 0.000 0.487 143 I N 1.824 122.436 120.570 0.070 0.000 2.841 143 I HA 0.178 4.334 4.170 -0.023 0.000 0.298 143 I C -1.584 174.544 176.117 0.020 0.000 1.304 143 I CA -0.800 60.517 61.300 0.029 0.000 1.019 143 I CB 2.582 40.481 38.000 -0.168 0.000 1.282 143 I HN 0.083 nan 8.210 nan 0.000 0.432 144 N N 5.220 123.913 118.700 -0.011 0.000 2.372 144 N HA 0.670 5.396 4.740 -0.023 0.000 0.285 144 N C -1.923 173.560 175.510 -0.046 0.000 1.008 144 N CA -0.334 52.713 53.050 -0.004 0.000 0.880 144 N CB 1.917 40.398 38.487 -0.009 0.000 1.239 144 N HN 0.284 nan 8.380 nan 0.000 0.484 145 V N 3.349 123.239 119.914 -0.040 0.000 2.540 145 V HA 0.490 4.596 4.120 -0.023 0.000 0.302 145 V C -0.396 175.628 176.094 -0.115 0.000 1.035 145 V CA -0.826 61.400 62.300 -0.123 0.000 0.873 145 V CB 1.508 33.240 31.823 -0.152 0.000 0.992 145 V HN 0.700 nan 8.190 nan 0.000 0.428 146 K N 3.800 124.093 120.400 -0.179 0.000 2.427 146 K HA 0.459 4.765 4.320 -0.023 0.000 0.252 146 K C -1.803 174.671 176.600 -0.209 0.000 0.931 146 K CA -0.613 55.609 56.287 -0.108 0.000 0.793 146 K CB 1.847 34.319 32.500 -0.047 0.000 1.211 146 K HN 0.571 nan 8.250 nan 0.000 0.426 147 W N 3.206 124.496 121.300 -0.016 0.000 2.376 147 W HA 0.383 5.028 4.660 -0.025 0.000 0.322 147 W C -0.102 176.389 176.519 -0.046 0.000 1.160 147 W CA -0.399 56.935 57.345 -0.020 0.000 1.218 147 W CB 1.328 30.785 29.460 -0.005 0.000 1.205 147 W HN 0.331 nan 8.180 nan 0.000 0.559 148 K N 3.669 124.180 120.400 0.185 0.000 2.427 148 K HA 0.591 4.897 4.320 -0.023 0.000 0.252 148 K C -1.107 175.470 176.600 -0.039 0.000 0.931 148 K CA -0.817 55.495 56.287 0.042 0.000 0.793 148 K CB 2.166 34.655 32.500 -0.017 0.000 1.211 148 K HN 0.332 nan 8.250 nan 0.000 0.426 149 I N 2.704 123.176 120.570 -0.163 0.000 2.410 149 I HA 0.121 4.277 4.170 -0.023 0.000 0.286 149 I C -0.527 175.394 176.117 -0.326 0.000 1.009 149 I CA -0.465 60.594 61.300 -0.402 0.000 1.111 149 I CB 1.674 39.354 38.000 -0.534 0.000 1.262 149 I HN 0.694 nan 8.210 nan 0.000 0.443 150 D N 5.467 125.686 120.400 -0.302 0.000 2.737 150 D HA -0.207 4.419 4.640 -0.023 0.000 0.233 150 D C 1.138 177.376 176.300 -0.103 0.000 1.155 150 D CA 1.625 55.532 54.000 -0.154 0.000 0.667 150 D CB -0.768 39.999 40.800 -0.055 0.000 1.060 150 D HN 1.166 nan 8.370 nan 0.000 0.427 151 G N -1.476 107.260 108.800 -0.106 0.000 2.176 151 G HA2 -0.296 3.650 3.960 -0.023 0.000 0.253 151 G HA3 -0.296 3.650 3.960 -0.023 0.000 0.253 151 G C 0.338 175.204 174.900 -0.056 0.000 0.979 151 G CA 0.458 45.517 45.100 -0.069 0.000 0.641 151 G HN 0.536 nan 8.290 nan 0.000 0.530 152 S N 0.342 115.999 115.700 -0.071 0.000 2.451 152 S HA 0.509 4.965 4.470 -0.023 0.000 0.301 152 S C 0.054 174.629 174.600 -0.042 0.000 1.116 152 S CA -0.490 57.678 58.200 -0.053 0.000 1.093 152 S CB 2.009 65.174 63.200 -0.058 0.000 1.017 152 S HN 0.506 nan 8.310 nan 0.000 0.482 153 E N 1.702 121.893 120.200 -0.015 0.000 2.414 153 E HA 0.057 4.393 4.350 -0.023 0.000 0.263 153 E C -0.227 176.383 176.600 0.018 0.000 1.000 153 E CA -0.073 56.336 56.400 0.015 0.000 0.914 153 E CB 0.459 30.170 29.700 0.018 0.000 0.948 153 E HN 0.264 nan 8.360 nan 0.000 0.444 154 R N 2.945 123.480 120.500 0.059 0.000 2.371 154 R HA 0.139 4.465 4.340 -0.023 0.000 0.312 154 R C -0.307 176.042 176.300 0.083 0.000 0.980 154 R CA -0.124 56.000 56.100 0.041 0.000 0.867 154 R CB 0.773 31.078 30.300 0.008 0.000 1.163 154 R HN 0.582 nan 8.270 nan 0.000 0.492 155 Q N 1.248 121.081 119.800 0.055 0.000 2.391 155 Q HA 0.238 4.564 4.340 -0.023 0.000 0.211 155 Q C -0.344 175.684 176.000 0.047 0.000 0.908 155 Q CA 0.508 56.353 55.803 0.069 0.000 0.920 155 Q CB 0.382 29.153 28.738 0.056 0.000 1.056 155 Q HN 0.530 nan 8.270 nan 0.000 0.523 156 N N -0.334 118.377 118.700 0.018 0.000 2.509 156 N HA 0.455 5.181 4.740 -0.023 0.000 0.287 156 N C 0.214 175.709 175.510 -0.026 0.000 1.121 156 N CA 0.405 53.457 53.050 0.003 0.000 0.977 156 N CB 1.372 39.861 38.487 0.002 0.000 1.167 156 N HN 0.213 nan 8.380 nan 0.000 0.476 157 G N -0.459 108.325 108.800 -0.027 0.000 2.141 157 G HA2 -0.228 3.718 3.960 -0.023 0.000 0.242 157 G HA3 -0.228 3.718 3.960 -0.023 0.000 0.242 157 G C -0.337 174.514 174.900 -0.082 0.000 0.982 157 G CA -0.178 44.888 45.100 -0.057 0.000 0.662 157 G HN 0.417 nan 8.290 nan 0.000 0.527 158 V N 0.774 120.664 119.914 -0.040 0.000 2.532 158 V HA 0.782 4.888 4.120 -0.023 0.000 0.295 158 V C 0.409 176.507 176.094 0.008 0.000 1.041 158 V CA -0.625 61.662 62.300 -0.021 0.000 0.926 158 V CB 1.970 33.837 31.823 0.073 0.000 0.992 158 V HN 0.496 nan 8.190 nan 0.000 0.457 159 L N 4.638 125.859 121.223 -0.003 0.000 2.406 159 L HA 0.646 4.972 4.340 -0.023 0.000 0.272 159 L C -0.862 175.983 176.870 -0.041 0.000 0.980 159 L CA -0.293 54.544 54.840 -0.005 0.000 0.831 159 L CB 1.610 43.658 42.059 -0.018 0.000 1.253 159 L HN 0.591 nan 8.230 nan 0.000 0.406 160 N N 2.604 121.252 118.700 -0.086 0.000 2.370 160 N HA 0.551 5.277 4.740 -0.023 0.000 0.303 160 N C -1.315 173.936 175.510 -0.431 0.000 1.103 160 N CA -0.426 52.412 53.050 -0.354 0.000 0.848 160 N CB 2.187 40.361 38.487 -0.522 0.000 1.235 160 N HN 0.525 nan 8.380 nan 0.000 0.496 161 S N 0.558 115.915 115.700 -0.572 0.000 2.564 161 S HA 0.724 5.179 4.470 -0.023 0.000 0.274 161 S C -1.852 172.535 174.600 -0.355 0.000 1.124 161 S CA -0.686 57.358 58.200 -0.261 0.000 0.869 161 S CB 0.939 64.122 63.200 -0.028 0.000 1.105 161 S HN 0.434 nan 8.310 nan 0.000 0.472 162 W N 2.185 123.563 121.300 0.130 0.000 3.022 162 W HA 0.340 4.984 4.660 -0.028 0.000 0.335 162 W C -0.078 176.516 176.519 0.125 0.000 1.133 162 W CA -0.760 56.675 57.345 0.150 0.000 1.219 162 W CB 1.555 31.104 29.460 0.148 0.000 1.409 162 W HN 0.804 nan 8.180 nan 0.000 0.507 163 T N -1.185 113.564 114.554 0.325 0.000 2.899 163 T HA 0.222 4.558 4.350 -0.023 0.000 0.284 163 T C 0.054 174.889 174.700 0.225 0.000 1.004 163 T CA -0.618 61.605 62.100 0.206 0.000 1.043 163 T CB 1.456 70.391 68.868 0.111 0.000 1.013 163 T HN 0.141 nan 8.240 nan 0.000 0.518 164 D N 0.853 121.337 120.400 0.140 0.000 2.361 164 D HA 0.067 4.693 4.640 -0.023 0.000 0.239 164 D C 0.472 176.765 176.300 -0.012 0.000 1.200 164 D CA -0.160 53.909 54.000 0.114 0.000 0.915 164 D CB 0.361 41.201 40.800 0.066 0.000 1.170 164 D HN 0.696 nan 8.370 nan 0.000 0.444 165 Q N 0.998 120.729 119.800 -0.114 0.000 2.269 165 Q HA -0.095 4.231 4.340 -0.023 0.000 0.300 165 Q C -0.090 175.746 176.000 -0.272 0.000 1.070 165 Q CA 0.271 55.765 55.803 -0.516 0.000 0.957 165 Q CB 0.469 28.963 28.738 -0.407 0.000 1.131 165 Q HN 0.326 nan 8.270 nan 0.000 0.377 166 D N 2.010 122.232 120.400 -0.297 0.000 2.458 166 D HA -0.062 4.564 4.640 -0.023 0.000 0.243 166 D C 0.664 176.893 176.300 -0.118 0.000 1.146 166 D CA 0.471 54.374 54.000 -0.162 0.000 0.877 166 D CB 0.955 41.667 40.800 -0.148 0.000 1.176 166 D HN 0.740 nan 8.370 nan 0.000 0.461 167 S N 3.403 119.059 115.700 -0.074 0.000 2.481 167 S HA -0.097 4.359 4.470 -0.023 0.000 0.231 167 S C 1.343 175.913 174.600 -0.049 0.000 0.996 167 S CA 0.659 58.828 58.200 -0.051 0.000 0.942 167 S CB 0.253 63.434 63.200 -0.032 0.000 0.768 167 S HN 0.499 nan 8.310 nan 0.000 0.520 168 K N 1.020 121.388 120.400 -0.055 0.000 2.225 168 K HA 0.081 4.387 4.320 -0.023 0.000 0.204 168 K C 1.286 177.852 176.600 -0.057 0.000 1.047 168 K CA 1.030 57.288 56.287 -0.047 0.000 0.970 168 K CB -0.020 32.456 32.500 -0.039 0.000 0.939 168 K HN 0.493 nan 8.250 nan 0.000 0.472 169 D N -0.780 119.578 120.400 -0.070 0.000 2.398 169 D HA 0.059 4.685 4.640 -0.023 0.000 0.210 169 D C -0.017 176.221 176.300 -0.104 0.000 1.094 169 D CA 0.107 54.063 54.000 -0.074 0.000 0.839 169 D CB 0.572 41.339 40.800 -0.055 0.000 0.963 169 D HN -0.067 nan 8.370 nan 0.000 0.506 170 S N -1.053 114.567 115.700 -0.133 0.000 3.261 170 S HA -0.192 4.264 4.470 -0.023 0.000 0.287 170 S C 0.657 175.133 174.600 -0.207 0.000 1.281 170 S CA 1.113 59.209 58.200 -0.173 0.000 1.053 170 S CB -2.652 60.458 63.200 -0.151 0.000 1.251 170 S HN 0.857 nan 8.310 nan 0.000 0.659 171 T N -1.203 113.229 114.554 -0.203 0.000 2.849 171 T HA 0.722 5.058 4.350 -0.023 0.000 0.276 171 T C -0.220 174.176 174.700 -0.507 0.000 0.971 171 T CA -0.514 61.484 62.100 -0.170 0.000 0.949 171 T CB 0.849 69.677 68.868 -0.066 0.000 1.093 171 T HN 0.194 nan 8.240 nan 0.000 0.545 172 Y N -0.935 119.148 120.300 -0.361 0.000 2.562 172 Y HA 0.656 5.191 4.550 -0.025 0.000 0.343 172 Y C 0.405 175.865 175.900 -0.733 0.000 1.025 172 Y CA -0.865 56.921 58.100 -0.523 0.000 1.082 172 Y CB 2.663 40.733 38.460 -0.650 0.000 1.264 172 Y HN 0.776 nan 8.280 nan 0.000 0.478 173 S N 2.239 117.858 115.700 -0.135 0.000 2.569 173 S HA 0.706 5.162 4.470 -0.023 0.000 0.280 173 S C -1.369 173.419 174.600 0.314 0.000 1.111 173 S CA -0.896 57.362 58.200 0.097 0.000 0.887 173 S CB 2.050 65.303 63.200 0.089 0.000 1.095 173 S HN 0.652 nan 8.310 nan 0.000 0.476 174 M N 1.944 121.774 119.600 0.384 0.000 2.501 174 M HA 0.612 5.078 4.480 -0.023 0.000 0.293 174 M C -1.496 174.865 176.300 0.102 0.000 1.192 174 M CA -0.307 55.075 55.300 0.137 0.000 0.886 174 M CB 2.111 34.799 32.600 0.147 0.000 1.710 174 M HN 0.630 nan 8.290 nan 0.000 0.457 175 S N 1.944 117.606 115.700 -0.062 0.000 2.502 175 S HA 0.695 5.151 4.470 -0.023 0.000 0.304 175 S C -1.442 173.042 174.600 -0.192 0.000 1.097 175 S CA -0.453 57.718 58.200 -0.048 0.000 1.045 175 S CB 1.738 64.986 63.200 0.080 0.000 1.019 175 S HN 0.716 nan 8.310 nan 0.000 0.481 176 S N 3.070 118.696 115.700 -0.124 0.000 2.561 176 S HA 0.687 5.143 4.470 -0.023 0.000 0.303 176 S C -1.060 173.656 174.600 0.193 0.000 1.110 176 S CA -0.381 57.844 58.200 0.042 0.000 1.034 176 S CB 1.207 64.484 63.200 0.128 0.000 1.010 176 S HN 0.741 nan 8.310 nan 0.000 0.482 177 T N 5.088 119.694 114.554 0.086 0.000 2.809 177 T HA 0.462 4.798 4.350 -0.023 0.000 0.284 177 T C -1.030 173.557 174.700 -0.189 0.000 0.992 177 T CA -0.404 61.672 62.100 -0.040 0.000 0.957 177 T CB 1.058 69.872 68.868 -0.089 0.000 0.942 177 T HN 0.533 nan 8.240 nan 0.000 0.439 178 L N 4.059 124.965 121.223 -0.529 0.000 2.280 178 L HA 0.590 4.916 4.340 -0.023 0.000 0.287 178 L C -0.275 176.360 176.870 -0.393 0.000 1.023 178 L CA 0.129 54.581 54.840 -0.647 0.000 0.819 178 L CB 1.065 42.336 42.059 -1.313 0.000 1.212 178 L HN 0.543 nan 8.230 nan 0.000 0.420 179 T N 6.648 121.059 114.554 -0.238 0.000 2.758 179 T HA 0.626 4.962 4.350 -0.023 0.000 0.285 179 T C -0.121 174.513 174.700 -0.110 0.000 0.981 179 T CA -0.261 61.744 62.100 -0.159 0.000 0.965 179 T CB 0.631 69.431 68.868 -0.114 0.000 0.927 179 T HN 0.464 nan 8.240 nan 0.000 0.448 180 L N 2.035 123.210 121.223 -0.081 0.000 2.279 180 L HA 0.642 4.968 4.340 -0.023 0.000 0.262 180 L C 1.033 177.904 176.870 0.002 0.000 1.019 180 L CA -1.354 53.479 54.840 -0.012 0.000 0.823 180 L CB 1.737 43.835 42.059 0.063 0.000 1.358 180 L HN 0.617 nan 8.230 nan 0.000 0.432 181 T N -3.097 111.478 114.554 0.036 0.000 2.868 181 T HA 0.100 4.436 4.350 -0.023 0.000 0.292 181 T C 0.845 175.594 174.700 0.082 0.000 1.028 181 T CA -0.485 61.639 62.100 0.041 0.000 1.059 181 T CB 1.299 70.194 68.868 0.045 0.000 0.991 181 T HN 0.736 nan 8.240 nan 0.000 0.531 182 K N 0.593 121.031 120.400 0.064 0.000 2.063 182 K HA -0.196 4.110 4.320 -0.023 0.000 0.208 182 K C 1.337 178.026 176.600 0.149 0.000 1.048 182 K CA 1.935 58.284 56.287 0.104 0.000 0.928 182 K CB -0.336 32.201 32.500 0.061 0.000 0.713 182 K HN 0.636 nan 8.250 nan 0.000 0.442 183 D N 0.574 121.033 120.400 0.099 0.000 2.117 183 D HA -0.165 4.461 4.640 -0.023 0.000 0.197 183 D C 1.871 178.235 176.300 0.107 0.000 0.987 183 D CA 1.183 55.233 54.000 0.084 0.000 0.829 183 D CB -0.133 40.698 40.800 0.052 0.000 0.961 183 D HN 0.367 nan 8.370 nan 0.000 0.460 184 E N -0.025 120.258 120.200 0.138 0.000 2.051 184 E HA -0.216 4.120 4.350 -0.023 0.000 0.192 184 E C 2.067 178.849 176.600 0.304 0.000 0.991 184 E CA 0.875 57.393 56.400 0.197 0.000 0.799 184 E CB -0.582 29.225 29.700 0.178 0.000 0.748 184 E HN 0.344 nan 8.360 nan 0.000 0.449 185 Y N 1.453 121.855 120.300 0.170 0.000 2.151 185 Y HA -0.175 4.362 4.550 -0.023 0.000 0.284 185 Y C 1.636 177.670 175.900 0.224 0.000 1.166 185 Y CA 2.328 60.555 58.100 0.213 0.000 1.163 185 Y CB -0.137 38.362 38.460 0.065 0.000 0.974 185 Y HN 0.154 nan 8.280 nan 0.000 0.511 186 E N -0.539 119.704 120.200 0.072 0.000 2.482 186 E HA -0.059 4.277 4.350 -0.023 0.000 0.196 186 E C 1.945 178.500 176.600 -0.074 0.000 1.047 186 E CA 0.083 56.453 56.400 -0.050 0.000 0.869 186 E CB 0.035 29.764 29.700 0.049 0.000 0.836 186 E HN 0.506 nan 8.360 nan 0.000 0.520 187 R N -0.127 120.327 120.500 -0.078 0.000 2.246 187 R HA 0.078 4.404 4.340 -0.023 0.000 0.199 187 R C 0.585 176.632 176.300 -0.423 0.000 0.984 187 R CA 0.456 56.414 56.100 -0.237 0.000 1.015 187 R CB 0.331 30.454 30.300 -0.296 0.000 0.930 187 R HN 0.156 nan 8.270 nan 0.000 0.475 188 H N -0.913 118.117 119.070 -0.066 0.000 2.616 188 H HA 0.250 4.793 4.556 -0.023 0.000 0.353 188 H C 0.076 175.331 175.328 -0.121 0.000 1.170 188 H CA -0.485 55.488 56.048 -0.125 0.000 1.212 188 H CB 1.857 31.497 29.762 -0.204 0.000 1.653 188 H HN -0.000 nan 8.280 nan 0.000 0.537 189 N N -0.049 118.618 118.700 -0.055 0.000 2.607 189 N HA -0.048 4.678 4.740 -0.023 0.000 0.207 189 N C -0.083 175.386 175.510 -0.068 0.000 1.040 189 N CA 0.064 53.092 53.050 -0.037 0.000 0.947 189 N CB 0.424 38.884 38.487 -0.046 0.000 1.293 189 N HN 0.435 nan 8.380 nan 0.000 0.446 190 S N 0.182 115.737 115.700 -0.242 0.000 2.442 190 S HA 0.426 4.882 4.470 -0.023 0.000 0.297 190 S C -1.328 172.953 174.600 -0.531 0.000 1.131 190 S CA -0.706 57.341 58.200 -0.255 0.000 1.092 190 S CB 0.383 63.485 63.200 -0.163 0.000 0.998 190 S HN 0.126 nan 8.310 nan 0.000 0.478 191 Y N 1.340 121.387 120.300 -0.421 0.000 2.341 191 Y HA 0.561 5.097 4.550 -0.024 0.000 0.338 191 Y C 0.420 176.192 175.900 -0.214 0.000 0.965 191 Y CA -0.563 57.315 58.100 -0.371 0.000 1.108 191 Y CB 2.505 40.513 38.460 -0.754 0.000 1.180 191 Y HN 0.705 nan 8.280 nan 0.000 0.458 192 T N 2.494 117.104 114.554 0.092 0.000 2.886 192 T HA 0.290 4.626 4.350 -0.023 0.000 0.292 192 T C -1.393 173.281 174.700 -0.042 0.000 1.012 192 T CA -0.583 61.533 62.100 0.026 0.000 0.982 192 T CB 1.182 70.027 68.868 -0.037 0.000 1.018 192 T HN 0.728 nan 8.240 nan 0.000 0.451 193 c N 4.163 122.621 118.600 -0.237 0.000 2.264 193 c HA 0.553 5.109 4.570 -0.023 0.000 0.324 193 c C -0.193 173.702 174.090 -0.324 0.000 1.267 193 c CA -0.438 55.545 56.329 -0.576 0.000 1.618 193 c CB -0.892 41.212 42.510 -0.675 0.000 2.278 193 c HN 0.882 nan 8.230 nan 0.000 0.499 194 E N 4.078 124.101 120.200 -0.294 0.000 2.145 194 E HA 0.594 4.930 4.350 -0.023 0.000 0.270 194 E C -0.546 175.948 176.600 -0.178 0.000 0.906 194 E CA -0.194 56.100 56.400 -0.178 0.000 0.761 194 E CB 1.907 31.535 29.700 -0.119 0.000 1.116 194 E HN 0.832 nan 8.360 nan 0.000 0.408 195 A N 2.676 125.408 122.820 -0.147 0.000 2.337 195 A HA 0.612 4.918 4.320 -0.023 0.000 0.329 195 A C -0.347 177.190 177.584 -0.078 0.000 1.146 195 A CA -0.592 51.364 52.037 -0.134 0.000 0.800 195 A CB 1.387 20.282 19.000 -0.174 0.000 1.220 195 A HN 0.468 nan 8.150 nan 0.000 0.472 196 T N 2.696 117.217 114.554 -0.055 0.000 2.779 196 T HA 0.580 4.916 4.350 -0.023 0.000 0.280 196 T C -0.716 173.999 174.700 0.024 0.000 0.987 196 T CA -0.087 62.002 62.100 -0.019 0.000 0.966 196 T CB 0.323 69.175 68.868 -0.026 0.000 0.933 196 T HN 0.692 nan 8.240 nan 0.000 0.442 197 H N 2.023 121.044 119.070 -0.082 0.000 3.046 197 H HA 0.232 4.774 4.556 -0.024 0.000 0.363 197 H C 0.591 175.900 175.328 -0.032 0.000 1.203 197 H CA -0.710 55.291 56.048 -0.078 0.000 1.169 197 H CB 1.896 31.589 29.762 -0.115 0.000 1.851 197 H HN 0.660 nan 8.280 nan 0.000 0.546 198 K N 0.725 120.815 120.400 -0.516 0.000 2.360 198 K HA -0.083 4.223 4.320 -0.023 0.000 0.201 198 K C 0.985 177.531 176.600 -0.090 0.000 1.046 198 K CA 1.863 57.998 56.287 -0.252 0.000 0.945 198 K CB -0.091 32.259 32.500 -0.251 0.000 0.750 198 K HN 0.465 nan 8.250 nan 0.000 0.464 199 T N -2.193 112.378 114.554 0.030 0.000 3.118 199 T HA 0.006 4.342 4.350 -0.023 0.000 0.260 199 T C 0.732 175.495 174.700 0.105 0.000 1.139 199 T CA 0.070 62.260 62.100 0.150 0.000 1.085 199 T CB 0.145 69.197 68.868 0.306 0.000 0.934 199 T HN 0.142 nan 8.240 nan 0.000 0.518 200 S N 0.863 116.610 115.700 0.078 0.000 2.538 200 S HA 0.453 4.909 4.470 -0.023 0.000 0.288 200 S C 1.110 175.723 174.600 0.020 0.000 1.108 200 S CA -0.299 57.929 58.200 0.046 0.000 0.971 200 S CB 1.729 64.955 63.200 0.043 0.000 1.041 200 S HN 0.412 nan 8.310 nan 0.000 0.483 201 T N 0.741 115.303 114.554 0.014 0.000 3.085 201 T HA 0.147 4.483 4.350 -0.023 0.000 0.263 201 T C 0.771 175.471 174.700 -0.000 0.000 1.127 201 T CA 0.665 62.767 62.100 0.004 0.000 1.103 201 T CB -0.410 68.460 68.868 0.004 0.000 0.921 201 T HN 0.673 nan 8.240 nan 0.000 0.510 202 S N 0.319 116.020 115.700 0.001 0.000 2.634 202 S HA 0.708 5.164 4.470 -0.023 0.000 0.296 202 S C -3.331 171.264 174.600 -0.008 0.000 1.104 202 S CA -1.893 56.304 58.200 -0.005 0.000 0.920 202 S CB 1.417 64.614 63.200 -0.004 0.000 1.111 202 S HN -0.035 nan 8.310 nan 0.000 0.493 203 P HA 0.220 nan 4.420 nan 0.000 0.264 203 P C -0.929 176.354 177.300 -0.028 0.000 1.183 203 P CA 0.125 63.209 63.100 -0.027 0.000 0.763 203 P CB 0.046 31.727 31.700 -0.033 0.000 0.807 204 I N 3.096 123.643 120.570 -0.038 0.000 2.301 204 I HA 0.162 4.318 4.170 -0.023 0.000 0.292 204 I C -0.117 175.962 176.117 -0.063 0.000 1.046 204 I CA -0.435 60.840 61.300 -0.042 0.000 1.282 204 I CB 0.723 38.694 38.000 -0.048 0.000 1.409 204 I HN -0.021 nan 8.210 nan 0.000 0.484 205 V N 7.113 126.997 119.914 -0.051 0.000 2.459 205 V HA 0.484 4.590 4.120 -0.023 0.000 0.295 205 V C -0.021 176.044 176.094 -0.047 0.000 1.029 205 V CA -0.795 61.469 62.300 -0.059 0.000 0.874 205 V CB 1.796 33.592 31.823 -0.045 0.000 0.985 205 V HN 0.507 nan 8.190 nan 0.000 0.438 206 K N 2.740 123.105 120.400 -0.059 0.000 2.345 206 K HA 0.770 5.076 4.320 -0.023 0.000 0.255 206 K C -0.922 175.683 176.600 0.008 0.000 0.934 206 K CA -0.371 55.901 56.287 -0.025 0.000 0.801 206 K CB 2.258 34.737 32.500 -0.036 0.000 1.137 206 K HN 0.719 nan 8.250 nan 0.000 0.424 207 S N 1.714 117.446 115.700 0.054 0.000 2.627 207 S HA 0.783 5.239 4.470 -0.023 0.000 0.283 207 S C -1.068 173.650 174.600 0.196 0.000 1.127 207 S CA -0.873 57.371 58.200 0.074 0.000 0.863 207 S CB 1.212 64.417 63.200 0.008 0.000 1.121 207 S HN 0.516 nan 8.310 nan 0.000 0.479 208 F N -0.473 119.553 119.950 0.127 0.000 2.662 208 F HA 0.686 5.198 4.527 -0.024 0.000 0.312 208 F C -1.059 174.851 175.800 0.182 0.000 1.113 208 F CA -0.950 57.122 58.000 0.120 0.000 0.951 208 F CB 1.122 40.181 39.000 0.097 0.000 1.344 208 F HN 0.477 nan 8.300 nan 0.000 0.462 209 N N 1.616 120.492 118.700 0.293 0.000 2.399 209 N HA 0.261 4.987 4.740 -0.023 0.000 0.295 209 N C 0.718 176.473 175.510 0.409 0.000 1.048 209 N CA -0.497 52.683 53.050 0.217 0.000 0.886 209 N CB 2.195 40.761 38.487 0.132 0.000 1.185 209 N HN 1.000 nan 8.380 nan 0.000 0.487 210 R N 2.887 123.584 120.500 0.328 0.000 2.127 210 R HA -0.033 4.293 4.340 -0.023 0.000 0.238 210 R C 0.262 176.679 176.300 0.196 0.000 1.134 210 R CA 1.444 57.721 56.100 0.294 0.000 0.975 210 R CB 0.073 30.365 30.300 -0.014 0.000 0.865 210 R HN 0.518 nan 8.270 nan 0.000 0.447 211 N N 1.225 120.006 118.700 0.135 0.000 2.322 211 N HA -0.042 4.684 4.740 -0.023 0.000 0.194 211 N C -0.327 175.239 175.510 0.095 0.000 1.126 211 N CA 0.304 53.410 53.050 0.093 0.000 0.845 211 N CB 0.327 38.847 38.487 0.055 0.000 0.976 211 N HN 0.575 nan 8.380 nan 0.000 0.475 212 E N 0.000 120.277 120.200 0.129 0.000 2.725 212 E HA 0.000 4.336 4.350 -0.023 0.000 0.291 212 E CA 0.000 56.461 56.400 0.101 0.000 0.976 212 E CB 0.000 29.773 29.700 0.122 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440