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 3lrp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGLYVSRLFN RLFQKKDVRI LMVGLDAAGK TTILYKVKLG EVVTTIPTIG DATA SEQUENCE FNVETVEFRN ISFTVWDVGG QDKIRPLWRH YYSNTDGLIF VVDSNDRERI DATA SEQUENCE DDAREELHRM INEEELKDAI ILVFANKQDL PNAMSAAEVT EKLHLNTIRE DATA SEQUENCE RNWFIQSTCA TRGDGLYEGF DWLTTHLNNA K 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.357 176.300 0.096 0.000 1.140 1 M CA 0.000 55.372 55.300 0.119 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 G N 2.185 110.991 108.800 0.009 0.000 2.450 2 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.220 2 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.220 2 G C 1.291 176.164 174.900 -0.045 0.000 1.130 2 G CA 1.461 46.531 45.100 -0.051 0.000 0.760 2 G HN 0.463 nan 8.290 nan 0.000 0.557 3 L N -1.004 120.178 121.223 -0.069 0.000 1.976 3 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 3 L C 2.654 179.454 176.870 -0.116 0.000 1.071 3 L CA 1.340 56.088 54.840 -0.154 0.000 0.746 3 L CB -0.732 41.142 42.059 -0.308 0.000 0.890 3 L HN 0.159 nan 8.230 nan 0.000 0.432 4 Y N -0.381 119.978 120.300 0.099 0.000 2.293 4 Y HA -0.157 4.392 4.550 -0.001 0.000 0.291 4 Y C 2.485 178.597 175.900 0.353 0.000 1.137 4 Y CA 0.838 59.057 58.100 0.198 0.000 1.202 4 Y CB -0.661 37.853 38.460 0.090 0.000 0.990 4 Y HN -0.100 nan 8.280 nan 0.000 0.537 5 V N -1.631 118.521 119.914 0.396 0.000 2.488 5 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 5 V C 2.443 178.697 176.094 0.266 0.000 1.046 5 V CA 1.761 64.233 62.300 0.286 0.000 1.053 5 V CB -0.737 31.163 31.823 0.129 0.000 0.679 5 V HN 0.388 nan 8.190 nan 0.000 0.458 6 S N -0.198 115.606 115.700 0.173 0.000 2.383 6 S HA -0.232 4.238 4.470 -0.001 0.000 0.229 6 S C 2.200 176.983 174.600 0.305 0.000 1.030 6 S CA 1.579 59.901 58.200 0.203 0.000 1.002 6 S CB -0.248 62.970 63.200 0.030 0.000 0.829 6 S HN 0.530 nan 8.310 nan 0.000 0.467 7 R N 0.324 120.956 120.500 0.220 0.000 2.083 7 R HA -0.040 4.299 4.340 -0.001 0.000 0.237 7 R C 2.367 178.788 176.300 0.201 0.000 1.137 7 R CA 1.733 57.954 56.100 0.202 0.000 0.951 7 R CB -0.750 29.674 30.300 0.207 0.000 0.851 7 R HN 0.440 nan 8.270 nan 0.000 0.434 8 L N -0.352 120.967 121.223 0.160 0.000 2.103 8 L HA -0.246 4.093 4.340 -0.001 0.000 0.215 8 L C 2.128 178.949 176.870 -0.080 0.000 1.080 8 L CA 1.530 56.352 54.840 -0.030 0.000 0.764 8 L CB -0.504 41.423 42.059 -0.220 0.000 0.890 8 L HN 0.148 nan 8.230 nan 0.000 0.435 9 F N -0.104 119.946 119.950 0.168 0.000 2.604 9 F HA -0.079 4.448 4.527 -0.001 0.000 0.298 9 F C 2.155 178.047 175.800 0.153 0.000 1.131 9 F CA 0.465 58.570 58.000 0.176 0.000 1.457 9 F CB -0.563 38.608 39.000 0.285 0.000 1.095 9 F HN 0.138 nan 8.300 nan 0.000 0.574 10 N N 0.616 119.492 118.700 0.293 0.000 2.348 10 N HA -0.151 4.589 4.740 -0.001 0.000 0.185 10 N C 1.718 177.413 175.510 0.307 0.000 1.019 10 N CA 0.802 54.007 53.050 0.259 0.000 0.880 10 N CB -0.338 38.252 38.487 0.171 0.000 0.965 10 N HN 0.319 nan 8.380 nan 0.000 0.437 11 R N 0.251 120.865 120.500 0.191 0.000 2.159 11 R HA 0.001 4.340 4.340 -0.001 0.000 0.237 11 R C 0.970 177.312 176.300 0.069 0.000 1.131 11 R CA 0.789 56.963 56.100 0.123 0.000 0.982 11 R CB -0.179 30.122 30.300 0.001 0.000 0.868 11 R HN 0.260 nan 8.270 nan 0.000 0.453 12 L N 0.750 122.025 121.223 0.088 0.000 2.791 12 L HA 0.190 4.530 4.340 -0.001 0.000 0.239 12 L C 1.067 177.923 176.870 -0.023 0.000 1.203 12 L CA -0.483 54.352 54.840 -0.010 0.000 1.002 12 L CB -0.223 41.865 42.059 0.048 0.000 1.295 12 L HN 0.110 nan 8.230 nan 0.000 0.504 13 F N -0.119 119.849 119.950 0.030 0.000 2.269 13 F HA -0.150 4.376 4.527 -0.001 0.000 0.301 13 F C 2.133 177.937 175.800 0.007 0.000 1.082 13 F CA 0.968 58.980 58.000 0.020 0.000 1.360 13 F CB -0.597 38.417 39.000 0.025 0.000 1.041 13 F HN 0.102 nan 8.300 nan 0.000 0.512 14 Q N 0.843 120.107 119.800 -0.893 0.000 2.230 14 Q HA -0.024 4.315 4.340 -0.001 0.000 0.202 14 Q C 0.397 176.257 176.000 -0.233 0.000 0.963 14 Q CA 0.591 56.049 55.803 -0.576 0.000 0.866 14 Q CB -0.148 28.177 28.738 -0.689 0.000 0.931 14 Q HN 0.244 nan 8.270 nan 0.000 0.452 15 K N 1.632 121.917 120.400 -0.192 0.000 2.451 15 K HA -0.001 4.318 4.320 -0.001 0.000 0.280 15 K C 0.820 177.388 176.600 -0.054 0.000 1.020 15 K CA 0.145 56.372 56.287 -0.100 0.000 1.008 15 K CB 0.619 33.073 32.500 -0.076 0.000 0.917 15 K HN -0.020 nan 8.250 nan 0.000 0.478 16 K N 1.321 121.698 120.400 -0.038 0.000 2.057 16 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 16 K C 0.183 176.774 176.600 -0.014 0.000 1.049 16 K CA 1.357 57.634 56.287 -0.017 0.000 0.931 16 K CB 0.036 32.529 32.500 -0.011 0.000 0.714 16 K HN 0.692 nan 8.250 nan 0.000 0.440 17 D N -0.792 119.598 120.400 -0.017 0.000 2.591 17 D HA 0.115 4.754 4.640 -0.001 0.000 0.222 17 D C -1.635 174.654 176.300 -0.017 0.000 1.360 17 D CA -0.254 53.736 54.000 -0.017 0.000 0.967 17 D CB 1.311 42.110 40.800 -0.001 0.000 1.456 17 D HN -0.313 nan 8.370 nan 0.000 0.588 18 V N 4.964 124.858 119.914 -0.033 0.000 2.368 18 V HA 0.481 4.600 4.120 -0.001 0.000 0.266 18 V C 0.438 176.509 176.094 -0.037 0.000 1.045 18 V CA -0.481 61.804 62.300 -0.024 0.000 0.899 18 V CB 0.932 32.753 31.823 -0.004 0.000 1.006 18 V HN 0.423 nan 8.190 nan 0.000 0.470 19 R N 5.384 125.877 120.500 -0.012 0.000 2.255 19 R HA 0.633 4.972 4.340 -0.001 0.000 0.326 19 R C -0.947 175.329 176.300 -0.040 0.000 0.986 19 R CA -0.401 55.699 56.100 -0.001 0.000 0.847 19 R CB 1.868 32.205 30.300 0.062 0.000 1.111 19 R HN 0.607 nan 8.270 nan 0.000 0.452 20 I N 5.119 125.607 120.570 -0.136 0.000 2.447 20 I HA 0.337 4.507 4.170 -0.001 0.000 0.287 20 I C -0.223 175.798 176.117 -0.160 0.000 1.023 20 I CA -0.678 60.476 61.300 -0.244 0.000 1.083 20 I CB 1.837 39.431 38.000 -0.677 0.000 1.245 20 I HN 0.273 nan 8.210 nan 0.000 0.434 21 L N 6.399 127.584 121.223 -0.063 0.000 2.322 21 L HA 0.640 4.980 4.340 -0.001 0.000 0.279 21 L C -0.377 176.402 176.870 -0.152 0.000 1.036 21 L CA -0.517 54.286 54.840 -0.062 0.000 0.807 21 L CB 1.710 43.772 42.059 0.005 0.000 1.226 21 L HN 0.603 nan 8.230 nan 0.000 0.433 22 M N 4.773 124.234 119.600 -0.232 0.000 2.106 22 M HA 0.565 5.044 4.480 -0.001 0.000 0.288 22 M C -1.162 174.844 176.300 -0.490 0.000 0.941 22 M CA -0.544 54.635 55.300 -0.202 0.000 0.934 22 M CB 1.491 34.126 32.600 0.057 0.000 1.551 22 M HN 0.477 nan 8.290 nan 0.000 0.437 23 V N 1.697 121.240 119.914 -0.619 0.000 3.164 23 V HA 1.160 5.279 4.120 -0.001 0.000 0.313 23 V C -0.233 175.265 176.094 -0.992 0.000 1.188 23 V CA -0.059 61.712 62.300 -0.883 0.000 1.058 23 V CB 1.458 32.658 31.823 -1.038 0.000 1.110 23 V HN 1.062 nan 8.190 nan 0.000 0.453 24 G N -0.495 107.715 108.800 -0.985 0.000 2.347 24 G HA2 0.353 4.312 3.960 -0.001 0.000 0.303 24 G HA3 0.353 4.312 3.960 -0.001 0.000 0.303 24 G C -1.306 173.356 174.900 -0.396 0.000 1.481 24 G CA -0.716 43.825 45.100 -0.933 0.000 0.914 24 G HN 0.997 nan 8.290 nan 0.000 0.638 25 L N 0.963 122.090 121.223 -0.161 0.000 2.473 25 L HA 0.227 4.566 4.340 -0.001 0.000 0.265 25 L C 1.089 177.930 176.870 -0.049 0.000 1.243 25 L CA -0.454 54.368 54.840 -0.030 0.000 0.822 25 L CB 0.217 42.307 42.059 0.053 0.000 1.101 25 L HN 0.812 nan 8.230 nan 0.000 0.507 26 D N 0.944 121.344 120.400 0.001 0.000 2.382 26 D HA 0.164 4.803 4.640 -0.001 0.000 0.240 26 D C 0.583 176.885 176.300 0.002 0.000 1.146 26 D CA 0.365 54.366 54.000 0.001 0.000 0.897 26 D CB 1.320 42.141 40.800 0.034 0.000 1.197 26 D HN 0.785 nan 8.370 nan 0.000 0.432 27 A N 0.900 123.717 122.820 -0.004 0.000 3.021 27 A HA -0.173 4.147 4.320 -0.001 0.000 0.257 27 A C 1.526 179.108 177.584 -0.004 0.000 1.277 27 A CA 1.307 53.344 52.037 0.001 0.000 1.012 27 A CB -2.077 16.931 19.000 0.012 0.000 1.147 27 A HN 1.165 nan 8.150 nan 0.000 0.861 28 A N -1.485 121.323 122.820 -0.021 0.000 2.016 28 A HA 0.485 4.804 4.320 -0.001 0.000 0.217 28 A C 2.473 180.045 177.584 -0.019 0.000 1.162 28 A CA 1.991 54.017 52.037 -0.018 0.000 0.662 28 A CB -0.387 18.585 19.000 -0.046 0.000 0.812 28 A HN 2.698 nan 8.150 nan 0.000 0.450 29 G N -1.209 107.575 108.800 -0.028 0.000 2.173 29 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.142 29 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.142 29 G C 0.796 175.677 174.900 -0.031 0.000 1.019 29 G CA 0.446 45.531 45.100 -0.025 0.000 0.699 29 G HN 0.381 nan 8.290 nan 0.000 0.495 30 K N 0.018 120.390 120.400 -0.046 0.000 1.991 30 K HA -0.087 4.232 4.320 -0.001 0.000 0.212 30 K C 2.558 179.137 176.600 -0.036 0.000 1.049 30 K CA 2.036 58.295 56.287 -0.048 0.000 0.932 30 K CB -0.394 32.045 32.500 -0.101 0.000 0.717 30 K HN 0.274 nan 8.250 nan 0.000 0.441 31 T N 0.861 115.398 114.554 -0.028 0.000 2.720 31 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 31 T C 1.937 176.672 174.700 0.059 0.000 1.037 31 T CA 1.888 63.984 62.100 -0.006 0.000 1.144 31 T CB -0.436 68.469 68.868 0.062 0.000 0.864 31 T HN 0.313 nan 8.240 nan 0.000 0.444 32 T N 2.216 116.806 114.554 0.061 0.000 2.684 32 T HA -0.021 4.328 4.350 -0.001 0.000 0.267 32 T C 1.969 176.694 174.700 0.041 0.000 1.036 32 T CA 1.075 63.219 62.100 0.074 0.000 1.148 32 T CB -0.456 68.427 68.868 0.024 0.000 0.863 32 T HN 0.358 nan 8.240 nan 0.000 0.436 33 I N 0.748 121.313 120.570 -0.009 0.000 2.208 33 I HA -0.159 4.010 4.170 -0.001 0.000 0.245 33 I C 2.317 178.410 176.117 -0.041 0.000 1.097 33 I CA 1.218 62.506 61.300 -0.019 0.000 1.363 33 I CB -0.487 37.505 38.000 -0.013 0.000 1.051 33 I HN 0.209 nan 8.210 nan 0.000 0.413 34 L N -0.634 120.524 121.223 -0.107 0.000 2.046 34 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 34 L C 2.364 179.058 176.870 -0.293 0.000 1.077 34 L CA 1.611 56.289 54.840 -0.270 0.000 0.747 34 L CB -0.627 41.200 42.059 -0.386 0.000 0.896 34 L HN 0.232 nan 8.230 nan 0.000 0.432 35 Y N -0.699 119.543 120.300 -0.097 0.000 2.546 35 Y HA -0.094 4.455 4.550 -0.001 0.000 0.287 35 Y C 2.350 178.199 175.900 -0.086 0.000 1.158 35 Y CA 0.551 58.596 58.100 -0.092 0.000 1.307 35 Y CB -0.117 38.303 38.460 -0.068 0.000 1.036 35 Y HN 0.012 nan 8.280 nan 0.000 0.532 36 K N 0.127 120.557 120.400 0.050 0.000 2.166 36 K HA 0.003 4.323 4.320 -0.001 0.000 0.201 36 K C 1.783 178.371 176.600 -0.021 0.000 1.052 36 K CA 0.995 57.294 56.287 0.020 0.000 0.969 36 K CB -0.134 32.376 32.500 0.017 0.000 0.761 36 K HN 0.192 nan 8.250 nan 0.000 0.459 37 V N 0.156 120.022 119.914 -0.081 0.000 3.306 37 V HA 0.035 4.154 4.120 -0.001 0.000 0.264 37 V C 0.254 176.223 176.094 -0.209 0.000 1.149 37 V CA 0.556 62.769 62.300 -0.145 0.000 1.143 37 V CB -1.265 30.393 31.823 -0.275 0.000 0.767 37 V HN 0.476 nan 8.190 nan 0.000 0.476 38 K N 0.538 120.826 120.400 -0.186 0.000 3.602 38 K HA -0.250 4.070 4.320 -0.001 0.000 0.274 38 K C 0.412 176.830 176.600 -0.304 0.000 0.864 38 K CA 1.488 57.662 56.287 -0.188 0.000 0.682 38 K CB -2.166 30.274 32.500 -0.099 0.000 1.576 38 K HN 0.595 nan 8.250 nan 0.000 0.447 39 L N -0.511 120.413 121.223 -0.499 0.000 2.446 39 L HA 0.147 4.486 4.340 -0.001 0.000 0.219 39 L C 1.326 177.798 176.870 -0.662 0.000 1.116 39 L CA 0.707 55.066 54.840 -0.802 0.000 0.844 39 L CB 0.176 41.382 42.059 -1.421 0.000 0.970 39 L HN 0.751 nan 8.230 nan 0.000 0.457 40 G N -0.629 107.924 108.800 -0.413 0.000 2.356 40 G HA2 0.104 4.063 3.960 -0.001 0.000 0.294 40 G HA3 0.104 4.063 3.960 -0.001 0.000 0.294 40 G C -1.615 173.190 174.900 -0.158 0.000 1.423 40 G CA -0.718 44.252 45.100 -0.218 0.000 0.806 40 G HN -0.072 nan 8.290 nan 0.000 0.527 41 E N -0.452 119.700 120.200 -0.080 0.000 2.452 41 E HA 0.232 4.581 4.350 -0.001 0.000 0.261 41 E C -0.125 176.422 176.600 -0.089 0.000 0.987 41 E CA -0.276 56.093 56.400 -0.051 0.000 0.926 41 E CB 0.804 30.496 29.700 -0.014 0.000 0.934 41 E HN 0.194 nan 8.360 nan 0.000 0.452 42 V N 6.541 126.390 119.914 -0.108 0.000 2.162 42 V HA 0.050 4.169 4.120 -0.001 0.000 0.255 42 V C -0.186 175.863 176.094 -0.076 0.000 1.304 42 V CA -0.413 61.768 62.300 -0.198 0.000 1.198 42 V CB 0.278 31.789 31.823 -0.521 0.000 1.333 42 V HN 0.463 nan 8.190 nan 0.000 0.493 43 V N 4.218 124.106 119.914 -0.045 0.000 2.521 43 V HA 0.205 4.325 4.120 -0.001 0.000 0.286 43 V C 0.912 176.995 176.094 -0.018 0.000 1.034 43 V CA 0.095 62.388 62.300 -0.012 0.000 1.045 43 V CB 1.118 32.943 31.823 0.003 0.000 0.974 43 V HN 0.890 nan 8.190 nan 0.000 0.480 44 T N 1.750 116.300 114.554 -0.007 0.000 2.859 44 T HA 0.771 5.120 4.350 -0.001 0.000 0.281 44 T C -0.218 174.474 174.700 -0.013 0.000 1.005 44 T CA -0.437 61.653 62.100 -0.017 0.000 1.025 44 T CB 1.707 70.572 68.868 -0.005 0.000 0.977 44 T HN 0.828 nan 8.240 nan 0.000 0.458 45 T N -0.078 114.459 114.554 -0.029 0.000 2.883 45 T HA 0.689 5.038 4.350 -0.001 0.000 0.296 45 T C -0.413 174.266 174.700 -0.036 0.000 1.117 45 T CA -1.021 61.070 62.100 -0.015 0.000 1.006 45 T CB 1.332 70.204 68.868 0.007 0.000 1.191 45 T HN 0.686 nan 8.240 nan 0.000 0.508 46 I N 2.062 122.631 120.570 -0.001 0.000 2.750 46 I HA 0.262 4.431 4.170 -0.001 0.000 0.279 46 I C -1.935 174.224 176.117 0.070 0.000 1.206 46 I CA -2.164 59.145 61.300 0.016 0.000 1.101 46 I CB 1.395 39.411 38.000 0.026 0.000 1.431 46 I HN 0.471 nan 8.210 nan 0.000 0.551 47 P HA -0.181 nan 4.420 nan 0.000 0.217 47 P C 0.643 178.014 177.300 0.119 0.000 1.162 47 P CA 1.557 64.749 63.100 0.152 0.000 0.901 47 P CB 0.207 32.099 31.700 0.319 0.000 0.793 48 T N -2.200 112.464 114.554 0.184 0.000 2.933 48 T HA 0.374 4.724 4.350 -0.001 0.000 0.305 48 T C -0.505 174.277 174.700 0.137 0.000 1.092 48 T CA -0.957 61.212 62.100 0.115 0.000 1.008 48 T CB 0.421 69.327 68.868 0.063 0.000 1.102 48 T HN -0.206 nan 8.240 nan 0.000 0.469 49 I N 3.969 124.590 120.570 0.086 0.000 3.252 49 I HA 0.037 4.206 4.170 -0.001 0.000 0.331 49 I C 1.693 177.876 176.117 0.111 0.000 1.237 49 I CA 1.919 63.268 61.300 0.081 0.000 1.436 49 I CB -0.192 37.840 38.000 0.053 0.000 1.338 49 I HN 1.143 nan 8.210 nan 0.000 0.512 50 G N 5.551 114.422 108.800 0.119 0.000 2.241 50 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.244 50 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.244 50 G C 0.028 175.068 174.900 0.234 0.000 0.998 50 G CA -0.299 44.888 45.100 0.145 0.000 0.621 50 G HN 0.535 nan 8.290 nan 0.000 0.519 51 F N 3.355 123.347 119.950 0.070 0.000 2.361 51 F HA 0.640 5.166 4.527 -0.001 0.000 0.364 51 F C -0.330 175.515 175.800 0.075 0.000 1.120 51 F CA -2.046 56.009 58.000 0.092 0.000 1.102 51 F CB 0.578 39.632 39.000 0.090 0.000 1.183 51 F HN -0.002 nan 8.300 nan 0.000 0.476 52 N N 5.556 124.066 118.700 -0.316 0.000 2.419 52 N HA 0.439 5.179 4.740 -0.001 0.000 0.277 52 N C -1.242 173.966 175.510 -0.503 0.000 1.006 52 N CA -0.295 52.562 53.050 -0.322 0.000 0.923 52 N CB 2.453 40.870 38.487 -0.116 0.000 1.140 52 N HN 0.288 nan 8.380 nan 0.000 0.488 53 V N 1.925 121.592 119.914 -0.412 0.000 2.604 53 V HA 0.351 4.470 4.120 -0.001 0.000 0.305 53 V C -0.143 175.862 176.094 -0.148 0.000 1.043 53 V CA -0.774 61.332 62.300 -0.324 0.000 0.888 53 V CB 2.220 33.821 31.823 -0.370 0.000 0.995 53 V HN 0.541 nan 8.190 nan 0.000 0.429 54 E N 1.767 121.908 120.200 -0.099 0.000 2.171 54 E HA 0.642 4.992 4.350 -0.001 0.000 0.271 54 E C -0.981 175.599 176.600 -0.035 0.000 0.916 54 E CA -0.518 55.837 56.400 -0.074 0.000 0.774 54 E CB 2.140 31.780 29.700 -0.100 0.000 1.128 54 E HN 0.636 nan 8.360 nan 0.000 0.403 55 T N 1.773 116.314 114.554 -0.021 0.000 2.848 55 T HA 0.414 4.763 4.350 -0.001 0.000 0.285 55 T C -0.896 173.812 174.700 0.014 0.000 0.995 55 T CA -0.590 61.529 62.100 0.032 0.000 0.970 55 T CB 1.236 70.137 68.868 0.055 0.000 0.976 55 T HN 0.127 nan 8.240 nan 0.000 0.441 56 V N 3.779 123.728 119.914 0.058 0.000 2.531 56 V HA 0.529 4.648 4.120 -0.001 0.000 0.301 56 V C -0.368 175.830 176.094 0.174 0.000 1.034 56 V CA -0.821 61.488 62.300 0.015 0.000 0.865 56 V CB 1.785 33.501 31.823 -0.178 0.000 0.995 56 V HN 0.861 nan 8.190 nan 0.000 0.424 57 E N 4.862 125.166 120.200 0.173 0.000 2.293 57 E HA 0.766 5.115 4.350 -0.001 0.000 0.270 57 E C -1.656 175.134 176.600 0.317 0.000 0.879 57 E CA -0.653 55.878 56.400 0.217 0.000 0.756 57 E CB 2.943 32.705 29.700 0.102 0.000 1.208 57 E HN 0.606 nan 8.360 nan 0.000 0.428 58 F N -0.015 119.907 119.950 -0.047 0.000 2.623 58 F HA 0.596 5.123 4.527 -0.001 0.000 0.323 58 F C 0.081 175.865 175.800 -0.027 0.000 1.158 58 F CA -1.201 56.765 58.000 -0.056 0.000 1.030 58 F CB 0.621 39.557 39.000 -0.108 0.000 1.280 58 F HN 0.438 nan 8.300 nan 0.000 0.474 59 R N 1.086 121.584 120.500 -0.005 0.000 3.815 59 R HA -0.294 4.045 4.340 -0.001 0.000 0.470 59 R C 0.978 177.205 176.300 -0.121 0.000 0.241 59 R CA 1.968 58.036 56.100 -0.053 0.000 1.481 59 R CB -1.020 29.259 30.300 -0.034 0.000 0.988 59 R HN 0.991 nan 8.270 nan 0.000 0.570 60 N N 1.407 120.030 118.700 -0.129 0.000 2.370 60 N HA 0.088 4.828 4.740 -0.001 0.000 0.198 60 N C -0.339 175.057 175.510 -0.189 0.000 1.156 60 N CA 0.614 53.599 53.050 -0.108 0.000 0.839 60 N CB 0.087 38.548 38.487 -0.042 0.000 0.989 60 N HN 0.304 nan 8.380 nan 0.000 0.468 61 I N 0.795 121.118 120.570 -0.412 0.000 2.493 61 I HA 0.327 4.496 4.170 -0.001 0.000 0.298 61 I C -0.010 175.902 176.117 -0.340 0.000 0.998 61 I CA -0.591 60.408 61.300 -0.502 0.000 1.137 61 I CB 2.050 39.434 38.000 -1.025 0.000 1.310 61 I HN 0.165 nan 8.210 nan 0.000 0.445 62 S N 4.865 120.512 115.700 -0.088 0.000 2.540 62 S HA 0.748 5.217 4.470 -0.001 0.000 0.275 62 S C -1.281 173.442 174.600 0.205 0.000 1.123 62 S CA -0.660 57.614 58.200 0.124 0.000 0.907 62 S CB 0.986 64.235 63.200 0.082 0.000 1.081 62 S HN 0.188 nan 8.310 nan 0.000 0.476 63 F N 1.290 121.280 119.950 0.067 0.000 2.469 63 F HA 0.665 5.192 4.527 -0.001 0.000 0.332 63 F C 0.498 176.337 175.800 0.065 0.000 1.103 63 F CA -0.446 57.603 58.000 0.081 0.000 0.979 63 F CB 2.556 41.603 39.000 0.078 0.000 1.137 63 F HN 0.640 nan 8.300 nan 0.000 0.463 64 T N 3.028 117.711 114.554 0.215 0.000 2.847 64 T HA 0.618 4.967 4.350 -0.001 0.000 0.291 64 T C -0.937 173.836 174.700 0.122 0.000 0.998 64 T CA -0.602 61.599 62.100 0.169 0.000 0.967 64 T CB 1.255 70.252 68.868 0.216 0.000 0.954 64 T HN 0.248 nan 8.240 nan 0.000 0.441 65 V N 4.164 124.122 119.914 0.074 0.000 2.604 65 V HA 0.878 4.998 4.120 -0.001 0.000 0.305 65 V C -0.909 175.194 176.094 0.016 0.000 1.043 65 V CA -0.962 61.304 62.300 -0.057 0.000 0.888 65 V CB 1.393 33.182 31.823 -0.058 0.000 0.995 65 V HN 1.030 nan 8.190 nan 0.000 0.429 66 W N 1.952 123.094 121.300 -0.263 0.000 3.146 66 W HA 0.672 5.331 4.660 -0.002 0.000 0.319 66 W C -1.533 174.820 176.519 -0.277 0.000 1.258 66 W CA -0.801 56.362 57.345 -0.304 0.000 1.189 66 W CB 0.728 29.971 29.460 -0.362 0.000 1.412 66 W HN 0.419 nan 8.180 nan 0.000 0.567 67 D N 2.349 122.751 120.400 0.003 0.000 2.256 67 D HA 0.360 5.000 4.640 -0.001 0.000 0.250 67 D C 0.321 176.593 176.300 -0.047 0.000 1.093 67 D CA -0.085 53.867 54.000 -0.079 0.000 0.882 67 D CB 1.920 42.737 40.800 0.027 0.000 1.185 67 D HN 0.488 nan 8.370 nan 0.000 0.437 68 V N -1.789 117.999 119.914 -0.210 0.000 3.177 68 V HA 0.831 4.951 4.120 -0.001 0.000 0.319 68 V C 1.114 177.313 176.094 0.175 0.000 1.125 68 V CA -0.328 61.869 62.300 -0.172 0.000 1.029 68 V CB 1.145 32.773 31.823 -0.324 0.000 1.119 68 V HN 0.777 nan 8.190 nan 0.000 0.452 69 G N -0.393 108.657 108.800 0.417 0.000 2.160 69 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.251 69 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.251 69 G C 0.642 175.706 174.900 0.274 0.000 1.008 69 G CA 0.781 46.076 45.100 0.324 0.000 0.724 69 G HN 1.677 nan 8.290 nan 0.000 0.514 70 G N -0.372 108.637 108.800 0.348 0.000 2.542 70 G HA2 0.359 4.319 3.960 -0.001 0.000 0.211 70 G HA3 0.359 4.319 3.960 -0.001 0.000 0.211 70 G C 0.647 175.672 174.900 0.209 0.000 1.702 70 G CA 0.938 46.195 45.100 0.262 0.000 0.935 70 G HN 0.818 nan 8.290 nan 0.000 0.509 71 Q N 1.947 121.869 119.800 0.204 0.000 2.563 71 Q HA 0.298 4.638 4.340 -0.001 0.000 0.232 71 Q C -1.012 175.030 176.000 0.070 0.000 1.106 71 Q CA -0.415 55.458 55.803 0.115 0.000 0.913 71 Q CB 0.198 28.989 28.738 0.089 0.000 1.175 71 Q HN 0.528 nan 8.270 nan 0.000 0.540 72 D N 1.692 122.134 120.400 0.069 0.000 2.669 72 D HA 0.036 4.676 4.640 -0.001 0.000 0.229 72 D C 0.169 176.424 176.300 -0.075 0.000 1.092 72 D CA 0.033 54.029 54.000 -0.008 0.000 1.175 72 D CB 0.337 41.167 40.800 0.051 0.000 1.133 72 D HN 0.269 nan 8.370 nan 0.000 0.471 73 K N 0.389 120.711 120.400 -0.130 0.000 2.582 73 K HA 0.303 4.622 4.320 -0.001 0.000 0.191 73 K C 0.257 176.737 176.600 -0.199 0.000 1.593 73 K CA -0.082 56.126 56.287 -0.132 0.000 1.040 73 K CB 0.358 32.817 32.500 -0.069 0.000 1.374 73 K HN 0.350 nan 8.250 nan 0.000 0.608 74 I N -0.128 120.268 120.570 -0.291 0.000 4.154 74 I HA 0.139 4.308 4.170 -0.001 0.000 0.334 74 I C 1.495 177.103 176.117 -0.849 0.000 1.371 74 I CA -0.294 60.768 61.300 -0.395 0.000 1.110 74 I CB 0.252 38.125 38.000 -0.212 0.000 1.085 74 I HN -0.001 nan 8.210 nan 0.000 0.398 75 R N 2.038 121.938 120.500 -1.001 0.000 2.117 75 R HA -0.143 4.196 4.340 -0.001 0.000 0.243 75 R C -0.421 175.349 176.300 -0.884 0.000 1.143 75 R CA 1.707 56.895 56.100 -1.519 0.000 0.968 75 R CB -1.240 28.567 30.300 -0.821 0.000 0.863 75 R HN 0.346 nan 8.270 nan 0.000 0.444 76 P HA -0.150 nan 4.420 nan 0.000 0.221 76 P C 1.390 178.489 177.300 -0.334 0.000 1.150 76 P CA 0.874 63.786 63.100 -0.313 0.000 0.800 76 P CB -0.032 31.534 31.700 -0.224 0.000 0.787 77 L N -0.594 120.354 121.223 -0.459 0.000 2.127 77 L HA -0.074 4.266 4.340 -0.001 0.000 0.211 77 L C 2.103 178.785 176.870 -0.314 0.000 1.089 77 L CA 1.704 56.295 54.840 -0.414 0.000 0.757 77 L CB -1.463 40.226 42.059 -0.617 0.000 0.899 77 L HN -0.071 nan 8.230 nan 0.000 0.434 78 W N -0.131 120.920 121.300 -0.415 0.000 2.465 78 W HA -0.044 4.615 4.660 -0.001 0.000 0.268 78 W C 2.512 178.625 176.519 -0.678 0.000 1.242 78 W CA 0.426 57.502 57.345 -0.449 0.000 1.248 78 W CB -1.140 28.262 29.460 -0.098 0.000 1.118 78 W HN 0.201 nan 8.180 nan 0.000 0.587 79 R N -0.385 119.808 120.500 -0.510 0.000 2.159 79 R HA -0.163 4.177 4.340 -0.001 0.000 0.237 79 R C 1.792 177.776 176.300 -0.527 0.000 1.131 79 R CA 1.167 56.825 56.100 -0.737 0.000 0.982 79 R CB -0.760 29.346 30.300 -0.323 0.000 0.868 79 R HN 0.290 nan 8.270 nan 0.000 0.453 80 H N -0.844 117.910 119.070 -0.525 0.000 2.518 80 H HA -0.140 4.415 4.556 -0.001 0.000 0.292 80 H C 0.662 175.620 175.328 -0.616 0.000 1.068 80 H CA 1.323 57.023 56.048 -0.579 0.000 1.275 80 H CB 0.236 29.543 29.762 -0.759 0.000 1.375 80 H HN 0.324 nan 8.280 nan 0.000 0.563 81 Y N -2.115 118.131 120.300 -0.090 0.000 2.467 81 Y HA 0.027 4.576 4.550 -0.001 0.000 0.250 81 Y C 1.334 177.414 175.900 0.300 0.000 1.155 81 Y CA -0.410 57.743 58.100 0.088 0.000 1.249 81 Y CB 0.113 38.626 38.460 0.088 0.000 1.146 81 Y HN 0.073 nan 8.280 nan 0.000 0.524 82 Y N -0.029 120.434 120.300 0.273 0.000 2.243 82 Y HA 0.000 4.549 4.550 -0.001 0.000 0.293 82 Y C 1.675 177.664 175.900 0.148 0.000 1.124 82 Y CA -0.062 58.177 58.100 0.232 0.000 1.159 82 Y CB -0.905 37.672 38.460 0.197 0.000 1.008 82 Y HN -0.100 nan 8.280 nan 0.000 0.527 83 S N 2.014 117.866 115.700 0.253 0.000 2.626 83 S HA -0.102 4.367 4.470 -0.001 0.000 0.303 83 S C 0.621 175.303 174.600 0.137 0.000 1.256 83 S CA 0.130 58.419 58.200 0.150 0.000 1.069 83 S CB -0.477 62.770 63.200 0.078 0.000 0.807 83 S HN 0.610 nan 8.310 nan 0.000 0.500 84 N N 2.047 120.811 118.700 0.107 0.000 2.776 84 N HA -0.134 4.605 4.740 -0.001 0.000 0.249 84 N C -0.569 174.998 175.510 0.094 0.000 1.111 84 N CA 1.188 54.288 53.050 0.083 0.000 0.711 84 N CB -2.113 36.414 38.487 0.067 0.000 1.065 84 N HN 0.617 nan 8.380 nan 0.000 0.556 85 T N 0.481 115.106 114.554 0.117 0.000 2.832 85 T HA 0.161 4.510 4.350 -0.001 0.000 0.296 85 T C 1.146 175.884 174.700 0.064 0.000 0.968 85 T CA -0.229 61.939 62.100 0.112 0.000 1.107 85 T CB 1.207 70.167 68.868 0.154 0.000 0.916 85 T HN 0.046 nan 8.240 nan 0.000 0.517 86 D N 1.770 122.195 120.400 0.041 0.000 2.379 86 D HA 0.169 4.808 4.640 -0.001 0.000 0.218 86 D C 1.027 177.338 176.300 0.019 0.000 1.006 86 D CA 0.373 54.386 54.000 0.022 0.000 0.893 86 D CB 0.631 41.436 40.800 0.008 0.000 1.019 86 D HN 0.649 nan 8.370 nan 0.000 0.503 87 G N 0.623 109.433 108.800 0.016 0.000 2.667 87 G HA2 0.515 4.475 3.960 -0.001 0.000 0.298 87 G HA3 0.515 4.475 3.960 -0.001 0.000 0.298 87 G C -1.939 172.970 174.900 0.014 0.000 1.377 87 G CA -0.458 44.655 45.100 0.022 0.000 0.964 87 G HN 0.026 nan 8.290 nan 0.000 0.493 88 L N 1.622 122.862 121.223 0.030 0.000 2.356 88 L HA 0.727 5.066 4.340 -0.001 0.000 0.277 88 L C -0.841 176.034 176.870 0.009 0.000 0.996 88 L CA -0.762 54.083 54.840 0.010 0.000 0.822 88 L CB 1.480 43.550 42.059 0.019 0.000 1.256 88 L HN 0.442 nan 8.230 nan 0.000 0.413 89 I N 5.224 125.777 120.570 -0.028 0.000 2.355 89 I HA 0.288 4.457 4.170 -0.001 0.000 0.288 89 I C -1.192 174.897 176.117 -0.046 0.000 0.999 89 I CA -0.407 60.867 61.300 -0.042 0.000 1.163 89 I CB 1.362 39.371 38.000 0.015 0.000 1.316 89 I HN 0.509 nan 8.210 nan 0.000 0.454 90 F N 7.535 127.403 119.950 -0.136 0.000 2.361 90 F HA 0.462 4.989 4.527 -0.001 0.000 0.364 90 F C -0.241 175.525 175.800 -0.055 0.000 1.117 90 F CA -0.570 57.355 58.000 -0.124 0.000 1.071 90 F CB 1.050 39.956 39.000 -0.157 0.000 1.188 90 F HN 0.042 nan 8.300 nan 0.000 0.464 91 V N 6.751 126.566 119.914 -0.164 0.000 2.465 91 V HA 0.475 4.594 4.120 -0.001 0.000 0.279 91 V C -0.279 175.827 176.094 0.021 0.000 1.045 91 V CA -0.597 61.723 62.300 0.032 0.000 0.938 91 V CB 1.241 33.066 31.823 0.003 0.000 0.986 91 V HN 0.497 nan 8.190 nan 0.000 0.467 92 V N 3.120 123.116 119.914 0.137 0.000 2.735 92 V HA 0.393 4.513 4.120 -0.001 0.000 0.310 92 V C -0.438 175.702 176.094 0.075 0.000 1.061 92 V CA -0.735 61.648 62.300 0.138 0.000 0.913 92 V CB 2.279 34.205 31.823 0.172 0.000 1.005 92 V HN 0.890 nan 8.190 nan 0.000 0.428 93 D N 2.182 122.617 120.400 0.057 0.000 2.393 93 D HA 0.173 4.812 4.640 -0.001 0.000 0.232 93 D C 1.080 177.399 176.300 0.033 0.000 1.192 93 D CA 0.171 54.193 54.000 0.036 0.000 0.882 93 D CB 1.500 42.317 40.800 0.029 0.000 1.038 93 D HN 0.478 nan 8.370 nan 0.000 0.499 94 S N 3.220 118.936 115.700 0.026 0.000 2.442 94 S HA -0.172 4.297 4.470 -0.001 0.000 0.236 94 S C 1.540 176.147 174.600 0.011 0.000 1.007 94 S CA 0.591 58.801 58.200 0.016 0.000 0.965 94 S CB -0.020 63.187 63.200 0.011 0.000 0.773 94 S HN 0.572 nan 8.310 nan 0.000 0.504 95 N N 1.325 120.033 118.700 0.013 0.000 2.373 95 N HA -0.025 4.715 4.740 -0.001 0.000 0.181 95 N C -0.271 175.247 175.510 0.013 0.000 1.082 95 N CA 0.250 53.306 53.050 0.010 0.000 0.885 95 N CB 0.214 38.706 38.487 0.009 0.000 0.977 95 N HN 0.027 nan 8.380 nan 0.000 0.462 96 D N 0.281 120.692 120.400 0.018 0.000 2.500 96 D HA 0.169 4.808 4.640 -0.001 0.000 0.219 96 D C 0.528 176.842 176.300 0.024 0.000 1.137 96 D CA -0.133 53.880 54.000 0.022 0.000 0.946 96 D CB 0.251 41.068 40.800 0.029 0.000 1.022 96 D HN 0.185 nan 8.370 nan 0.000 0.518 97 R N 1.489 122.000 120.500 0.019 0.000 2.193 97 R HA -0.010 4.329 4.340 -0.001 0.000 0.213 97 R C 1.571 177.885 176.300 0.023 0.000 1.055 97 R CA 0.750 56.860 56.100 0.017 0.000 0.995 97 R CB 0.380 30.687 30.300 0.011 0.000 0.893 97 R HN 0.424 nan 8.270 nan 0.000 0.459 98 E N 0.413 120.628 120.200 0.025 0.000 2.150 98 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 98 E C 1.394 178.016 176.600 0.036 0.000 0.985 98 E CA 0.953 57.370 56.400 0.028 0.000 0.814 98 E CB 0.111 29.827 29.700 0.027 0.000 0.752 98 E HN 0.167 nan 8.360 nan 0.000 0.466 99 R N -0.247 120.278 120.500 0.042 0.000 2.472 99 R HA 0.135 4.474 4.340 -0.001 0.000 0.279 99 R C 1.588 177.925 176.300 0.062 0.000 0.953 99 R CA -0.190 55.943 56.100 0.055 0.000 1.088 99 R CB 0.280 30.616 30.300 0.060 0.000 1.197 99 R HN 0.060 nan 8.270 nan 0.000 0.536 100 I N 1.008 121.607 120.570 0.049 0.000 2.361 100 I HA -0.213 3.956 4.170 -0.001 0.000 0.251 100 I C 1.360 177.507 176.117 0.050 0.000 1.133 100 I CA 1.668 62.997 61.300 0.047 0.000 1.413 100 I CB 0.002 38.017 38.000 0.026 0.000 1.073 100 I HN 0.084 nan 8.210 nan 0.000 0.424 101 D N -0.145 120.286 120.400 0.051 0.000 2.224 101 D HA -0.162 4.478 4.640 -0.001 0.000 0.205 101 D C 1.742 178.079 176.300 0.060 0.000 0.965 101 D CA 0.958 54.991 54.000 0.054 0.000 0.852 101 D CB 0.021 40.849 40.800 0.046 0.000 0.947 101 D HN 0.368 nan 8.370 nan 0.000 0.494 102 D N -0.314 120.131 120.400 0.074 0.000 2.149 102 D HA -0.070 4.570 4.640 -0.001 0.000 0.201 102 D C 1.992 178.366 176.300 0.124 0.000 0.972 102 D CA 0.939 54.997 54.000 0.098 0.000 0.835 102 D CB -0.134 40.729 40.800 0.105 0.000 0.966 102 D HN 0.249 nan 8.370 nan 0.000 0.476 103 A N 1.730 124.625 122.820 0.126 0.000 1.865 103 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 103 A C 2.195 179.759 177.584 -0.033 0.000 1.191 103 A CA 1.761 53.902 52.037 0.174 0.000 0.623 103 A CB -0.642 18.473 19.000 0.191 0.000 0.826 103 A HN 0.135 nan 8.150 nan 0.000 0.444 104 R N -0.203 120.272 120.500 -0.042 0.000 2.112 104 R HA -0.251 4.089 4.340 -0.001 0.000 0.242 104 R C 2.215 178.523 176.300 0.014 0.000 1.137 104 R CA 2.219 58.294 56.100 -0.041 0.000 0.944 104 R CB -0.481 29.867 30.300 0.081 0.000 0.857 104 R HN 0.712 nan 8.270 nan 0.000 0.435 105 E N -0.324 119.908 120.200 0.054 0.000 2.077 105 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 105 E C 1.794 178.452 176.600 0.096 0.000 0.989 105 E CA 1.275 57.721 56.400 0.077 0.000 0.800 105 E CB 0.100 29.845 29.700 0.075 0.000 0.746 105 E HN 0.366 nan 8.360 nan 0.000 0.452 106 E N 0.687 120.964 120.200 0.129 0.000 2.077 106 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 106 E C 2.166 178.852 176.600 0.144 0.000 0.989 106 E CA 0.578 57.119 56.400 0.236 0.000 0.800 106 E CB -0.439 29.482 29.700 0.369 0.000 0.746 106 E HN 0.258 nan 8.360 nan 0.000 0.452 107 L N 1.169 122.271 121.223 -0.201 0.000 1.976 107 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 107 L C 2.227 178.891 176.870 -0.343 0.000 1.071 107 L CA 1.937 56.434 54.840 -0.572 0.000 0.746 107 L CB -0.826 40.420 42.059 -1.355 0.000 0.890 107 L HN 0.147 nan 8.230 nan 0.000 0.432 108 H N -0.359 118.596 119.070 -0.192 0.000 2.456 108 H HA -0.109 4.447 4.556 -0.001 0.000 0.296 108 H C 2.349 177.647 175.328 -0.050 0.000 1.079 108 H CA 1.570 57.543 56.048 -0.126 0.000 1.322 108 H CB 0.023 29.712 29.762 -0.123 0.000 1.388 108 H HN 0.415 nan 8.280 nan 0.000 0.538 109 R N 0.395 120.955 120.500 0.099 0.000 2.073 109 R HA -0.068 4.271 4.340 -0.001 0.000 0.229 109 R C 2.351 178.714 176.300 0.105 0.000 1.120 109 R CA 0.987 57.154 56.100 0.112 0.000 0.967 109 R CB -0.081 30.309 30.300 0.151 0.000 0.862 109 R HN 0.191 nan 8.270 nan 0.000 0.436 110 M N 1.074 120.740 119.600 0.110 0.000 2.175 110 M HA -0.067 4.412 4.480 -0.001 0.000 0.264 110 M C 1.937 178.209 176.300 -0.047 0.000 1.063 110 M CA 1.504 56.848 55.300 0.074 0.000 1.119 110 M CB 0.028 32.720 32.600 0.153 0.000 1.377 110 M HN 0.321 nan 8.290 nan 0.000 0.415 111 I N -2.636 117.904 120.570 -0.050 0.000 3.444 111 I HA -0.030 4.140 4.170 -0.001 0.000 0.287 111 I C 0.650 176.750 176.117 -0.030 0.000 1.302 111 I CA 0.727 61.990 61.300 -0.061 0.000 1.368 111 I CB -0.543 37.403 38.000 -0.090 0.000 1.048 111 I HN 0.230 nan 8.210 nan 0.000 0.487 112 N N 1.547 120.242 118.700 -0.008 0.000 2.214 112 N HA 0.129 4.868 4.740 -0.001 0.000 0.214 112 N C -0.236 175.280 175.510 0.009 0.000 1.132 112 N CA 0.073 53.130 53.050 0.011 0.000 0.856 112 N CB 0.351 38.857 38.487 0.031 0.000 1.020 112 N HN 0.389 nan 8.380 nan 0.000 0.509 113 E N 1.201 121.388 120.200 -0.022 0.000 2.316 113 E HA -0.009 4.340 4.350 -0.001 0.000 0.275 113 E C 0.909 177.510 176.600 0.003 0.000 1.029 113 E CA 0.037 56.429 56.400 -0.012 0.000 0.871 113 E CB 1.477 31.093 29.700 -0.140 0.000 1.022 113 E HN 0.274 nan 8.360 nan 0.000 0.418 114 E N 2.841 123.065 120.200 0.039 0.000 2.136 114 E HA -0.266 4.083 4.350 -0.001 0.000 0.202 114 E C 0.674 177.300 176.600 0.043 0.000 1.019 114 E CA 1.663 58.087 56.400 0.039 0.000 0.819 114 E CB 0.268 29.996 29.700 0.047 0.000 0.739 114 E HN 0.484 nan 8.360 nan 0.000 0.458 115 E N -0.569 119.672 120.200 0.067 0.000 2.427 115 E HA -0.061 4.289 4.350 -0.001 0.000 0.196 115 E C 1.294 177.925 176.600 0.051 0.000 1.028 115 E CA 0.315 56.768 56.400 0.088 0.000 0.864 115 E CB 0.237 30.049 29.700 0.186 0.000 0.813 115 E HN 0.346 nan 8.360 nan 0.000 0.514 116 L N 0.190 121.401 121.223 -0.020 0.000 2.857 116 L HA 0.199 4.538 4.340 -0.001 0.000 0.249 116 L C 1.652 178.513 176.870 -0.014 0.000 1.172 116 L CA -0.233 54.581 54.840 -0.042 0.000 0.980 116 L CB 0.300 42.264 42.059 -0.158 0.000 1.299 116 L HN -0.113 nan 8.230 nan 0.000 0.535 117 K N 1.000 121.402 120.400 0.004 0.000 2.211 117 K HA -0.126 4.194 4.320 -0.001 0.000 0.204 117 K C 0.755 177.369 176.600 0.023 0.000 1.047 117 K CA 1.343 57.639 56.287 0.014 0.000 0.935 117 K CB 0.066 32.578 32.500 0.020 0.000 0.728 117 K HN 0.215 nan 8.250 nan 0.000 0.452 118 D N -0.521 119.893 120.400 0.025 0.000 2.593 118 D HA 0.169 4.809 4.640 -0.001 0.000 0.241 118 D C -0.719 175.599 176.300 0.030 0.000 1.257 118 D CA -0.028 53.989 54.000 0.028 0.000 0.828 118 D CB 0.478 41.292 40.800 0.023 0.000 1.049 118 D HN 0.118 nan 8.370 nan 0.000 0.490 119 A N 0.958 123.798 122.820 0.032 0.000 2.310 119 A HA 0.428 4.747 4.320 -0.001 0.000 0.299 119 A C 0.427 178.045 177.584 0.056 0.000 1.147 119 A CA -0.467 51.592 52.037 0.037 0.000 0.818 119 A CB 0.882 19.902 19.000 0.032 0.000 1.096 119 A HN 0.021 nan 8.150 nan 0.000 0.495 120 I N 2.472 123.076 120.570 0.057 0.000 2.754 120 I HA 0.070 4.240 4.170 -0.001 0.000 0.285 120 I C 0.044 176.263 176.117 0.170 0.000 1.166 120 I CA -0.049 61.312 61.300 0.102 0.000 1.417 120 I CB 0.381 38.390 38.000 0.014 0.000 1.382 120 I HN 0.332 nan 8.210 nan 0.000 0.588 121 I N 6.796 127.536 120.570 0.283 0.000 2.359 121 I HA 0.239 4.408 4.170 -0.001 0.000 0.284 121 I C -0.327 175.917 176.117 0.210 0.000 1.018 121 I CA -0.776 60.650 61.300 0.209 0.000 1.173 121 I CB 1.123 39.214 38.000 0.151 0.000 1.326 121 I HN 0.271 nan 8.210 nan 0.000 0.462 122 L N 8.566 129.851 121.223 0.103 0.000 2.287 122 L HA 0.571 4.910 4.340 -0.001 0.000 0.287 122 L C -0.694 176.035 176.870 -0.236 0.000 1.022 122 L CA -0.326 54.458 54.840 -0.094 0.000 0.814 122 L CB 1.647 43.620 42.059 -0.143 0.000 1.217 122 L HN 0.257 nan 8.230 nan 0.000 0.420 123 V N 6.051 125.805 119.914 -0.267 0.000 2.398 123 V HA 0.412 4.532 4.120 -0.001 0.000 0.286 123 V C -0.581 175.376 176.094 -0.228 0.000 1.026 123 V CA -0.322 61.866 62.300 -0.186 0.000 0.868 123 V CB 1.204 32.939 31.823 -0.146 0.000 0.982 123 V HN 0.505 nan 8.190 nan 0.000 0.443 124 F N 3.357 123.301 119.950 -0.009 0.000 2.361 124 F HA 0.595 5.122 4.527 -0.001 0.000 0.364 124 F C 0.733 176.524 175.800 -0.015 0.000 1.120 124 F CA -1.003 56.981 58.000 -0.026 0.000 1.102 124 F CB 1.465 40.451 39.000 -0.024 0.000 1.183 124 F HN 0.527 nan 8.300 nan 0.000 0.476 125 A N 4.089 127.008 122.820 0.166 0.000 2.923 125 A HA 0.281 4.601 4.320 -0.001 0.000 0.306 125 A C 0.302 177.932 177.584 0.077 0.000 1.542 125 A CA -0.428 51.656 52.037 0.078 0.000 1.225 125 A CB -0.805 18.204 19.000 0.015 0.000 1.147 125 A HN 0.671 nan 8.150 nan 0.000 0.542 126 N N 1.214 119.960 118.700 0.076 0.000 2.424 126 N HA 0.222 4.962 4.740 -0.001 0.000 0.257 126 N C 0.162 175.682 175.510 0.015 0.000 1.250 126 N CA 0.215 53.282 53.050 0.029 0.000 0.946 126 N CB 0.203 38.696 38.487 0.009 0.000 1.175 126 N HN 0.503 nan 8.380 nan 0.000 0.477 127 K N -0.182 120.218 120.400 0.001 0.000 3.251 127 K HA -0.177 4.142 4.320 -0.001 0.000 0.282 127 K C 0.006 176.609 176.600 0.005 0.000 1.201 127 K CA 0.177 56.465 56.287 0.002 0.000 0.827 127 K CB -1.011 31.492 32.500 0.005 0.000 1.286 127 K HN 0.579 nan 8.250 nan 0.000 0.503 128 Q N 0.781 120.584 119.800 0.006 0.000 2.437 128 Q HA -0.132 4.207 4.340 -0.001 0.000 0.210 128 Q C 1.604 177.607 176.000 0.005 0.000 0.972 128 Q CA 1.759 57.566 55.803 0.007 0.000 0.903 128 Q CB -0.002 28.743 28.738 0.011 0.000 0.967 128 Q HN 0.644 nan 8.270 nan 0.000 0.486 129 D N -0.521 119.881 120.400 0.003 0.000 2.224 129 D HA -0.125 4.514 4.640 -0.001 0.000 0.205 129 D C 0.607 176.908 176.300 0.002 0.000 0.965 129 D CA 0.136 54.138 54.000 0.002 0.000 0.852 129 D CB -0.127 40.674 40.800 0.001 0.000 0.947 129 D HN 0.195 nan 8.370 nan 0.000 0.494 130 L N 1.359 122.583 121.223 0.002 0.000 2.453 130 L HA 0.090 4.430 4.340 -0.001 0.000 0.272 130 L C -1.142 175.729 176.870 0.002 0.000 1.182 130 L CA -1.433 53.408 54.840 0.002 0.000 0.858 130 L CB 0.549 42.610 42.059 0.003 0.000 1.120 130 L HN -0.195 nan 8.230 nan 0.000 0.474 131 P HA -0.175 nan 4.420 nan 0.000 0.213 131 P C 0.687 177.987 177.300 0.001 0.000 1.170 131 P CA 1.241 64.342 63.100 0.001 0.000 0.902 131 P CB 0.142 31.843 31.700 0.001 0.000 0.789 132 N N -0.882 117.819 118.700 0.001 0.000 2.410 132 N HA 0.211 4.950 4.740 -0.001 0.000 0.231 132 N C -0.501 175.010 175.510 0.001 0.000 1.172 132 N CA -0.254 52.796 53.050 0.001 0.000 0.849 132 N CB -0.714 37.774 38.487 0.002 0.000 1.116 132 N HN 0.000 nan 8.380 nan 0.000 0.485 133 A N 0.350 123.170 122.820 0.001 0.000 2.388 133 A HA 0.364 4.683 4.320 -0.001 0.000 0.257 133 A C 0.477 178.059 177.584 -0.003 0.000 1.095 133 A CA -0.403 51.635 52.037 0.001 0.000 0.791 133 A CB 0.189 19.191 19.000 0.002 0.000 1.029 133 A HN 0.384 nan 8.150 nan 0.000 0.489 134 M N 2.467 122.065 119.600 -0.005 0.000 2.245 134 M HA 0.154 4.634 4.480 -0.001 0.000 0.344 134 M C 1.108 177.399 176.300 -0.014 0.000 1.170 134 M CA 0.023 55.316 55.300 -0.012 0.000 1.135 134 M CB 0.575 33.166 32.600 -0.016 0.000 1.574 134 M HN 0.900 nan 8.290 nan 0.000 0.452 135 S N 2.105 117.793 115.700 -0.019 0.000 2.596 135 S HA 0.331 4.800 4.470 -0.001 0.000 0.260 135 S C 1.147 175.728 174.600 -0.031 0.000 1.336 135 S CA -0.349 57.838 58.200 -0.021 0.000 0.993 135 S CB 0.963 64.150 63.200 -0.022 0.000 0.923 135 S HN 0.759 nan 8.310 nan 0.000 0.567 136 A N 1.479 124.278 122.820 -0.036 0.000 1.940 136 A HA 0.095 4.414 4.320 -0.001 0.000 0.219 136 A C 2.409 179.955 177.584 -0.063 0.000 1.176 136 A CA 1.913 53.918 52.037 -0.053 0.000 0.631 136 A CB -1.730 17.229 19.000 -0.068 0.000 0.814 136 A HN 1.335 nan 8.150 nan 0.000 0.446 137 A N -0.162 122.626 122.820 -0.053 0.000 1.883 137 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 137 A C 2.040 179.586 177.584 -0.064 0.000 1.186 137 A CA 1.968 53.973 52.037 -0.053 0.000 0.624 137 A CB -0.599 18.376 19.000 -0.040 0.000 0.822 137 A HN 0.691 nan 8.150 nan 0.000 0.444 138 E N -0.362 119.804 120.200 -0.057 0.000 2.150 138 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 138 E C 1.713 178.264 176.600 -0.081 0.000 0.985 138 E CA 1.291 57.653 56.400 -0.064 0.000 0.814 138 E CB -0.123 29.550 29.700 -0.045 0.000 0.752 138 E HN 0.294 nan 8.360 nan 0.000 0.466 139 V N 0.683 120.554 119.914 -0.073 0.000 2.427 139 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 139 V C 2.278 178.296 176.094 -0.126 0.000 1.051 139 V CA 2.039 64.291 62.300 -0.081 0.000 1.048 139 V CB -0.609 31.179 31.823 -0.058 0.000 0.666 139 V HN 0.384 nan 8.190 nan 0.000 0.456 140 T N 0.113 114.590 114.554 -0.129 0.000 2.788 140 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 140 T C 1.745 176.319 174.700 -0.210 0.000 1.044 140 T CA 1.757 63.759 62.100 -0.164 0.000 1.139 140 T CB -0.196 68.615 68.868 -0.094 0.000 0.867 140 T HN 0.673 nan 8.240 nan 0.000 0.454 141 E N 0.951 121.029 120.200 -0.202 0.000 2.028 141 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 141 E C 2.373 178.680 176.600 -0.487 0.000 0.988 141 E CA 0.663 56.881 56.400 -0.304 0.000 0.799 141 E CB -0.070 29.506 29.700 -0.207 0.000 0.755 141 E HN 0.174 nan 8.360 nan 0.000 0.447 142 K N 0.830 121.064 120.400 -0.277 0.000 2.147 142 K HA -0.072 4.248 4.320 -0.001 0.000 0.205 142 K C 2.029 178.575 176.600 -0.090 0.000 1.049 142 K CA 0.860 57.040 56.287 -0.180 0.000 0.936 142 K CB -0.169 32.288 32.500 -0.071 0.000 0.722 142 K HN 0.227 nan 8.250 nan 0.000 0.446 143 L N -0.001 121.140 121.223 -0.137 0.000 2.558 143 L HA 0.045 4.384 4.340 -0.001 0.000 0.225 143 L C -0.135 176.773 176.870 0.063 0.000 1.128 143 L CA 0.029 54.824 54.840 -0.074 0.000 0.868 143 L CB -0.496 41.433 42.059 -0.217 0.000 1.006 143 L HN 0.352 nan 8.230 nan 0.000 0.454 144 H N -0.242 118.785 119.070 -0.073 0.000 2.626 144 H HA -0.175 4.381 4.556 -0.001 0.000 0.317 144 H C 1.354 176.632 175.328 -0.083 0.000 1.140 144 H CA 0.417 56.422 56.048 -0.071 0.000 1.134 144 H CB -1.446 28.250 29.762 -0.110 0.000 1.486 144 H HN 0.388 nan 8.280 nan 0.000 0.417 145 L N -0.360 120.719 121.223 -0.241 0.000 2.201 145 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 145 L C 2.054 178.646 176.870 -0.464 0.000 1.105 145 L CA 0.997 55.458 54.840 -0.631 0.000 0.775 145 L CB -0.276 41.093 42.059 -1.149 0.000 0.913 145 L HN 0.272 nan 8.230 nan 0.000 0.440 146 N N -0.181 118.447 118.700 -0.121 0.000 2.609 146 N HA -0.098 4.641 4.740 -0.001 0.000 0.190 146 N C 1.678 177.237 175.510 0.081 0.000 1.157 146 N CA 1.469 54.579 53.050 0.100 0.000 0.918 146 N CB -0.071 38.473 38.487 0.094 0.000 0.978 146 N HN 0.450 nan 8.380 nan 0.000 0.448 147 T N -2.543 112.026 114.554 0.024 0.000 3.086 147 T HA 0.259 4.608 4.350 -0.001 0.000 0.250 147 T C 0.790 175.513 174.700 0.037 0.000 1.074 147 T CA -0.233 61.878 62.100 0.018 0.000 0.988 147 T CB -0.025 68.811 68.868 -0.055 0.000 0.988 147 T HN -0.020 nan 8.240 nan 0.000 0.530 148 I N 2.266 122.862 120.570 0.043 0.000 2.396 148 I HA 0.359 4.529 4.170 -0.001 0.000 0.289 148 I C 0.564 176.777 176.117 0.159 0.000 1.056 148 I CA -0.457 60.879 61.300 0.060 0.000 1.365 148 I CB 0.641 38.571 38.000 -0.117 0.000 1.407 148 I HN 0.039 nan 8.210 nan 0.000 0.509 149 R N 4.667 125.238 120.500 0.118 0.000 2.778 149 R HA 0.330 4.669 4.340 -0.001 0.000 0.277 149 R C 0.018 176.381 176.300 0.105 0.000 0.977 149 R CA -0.618 55.551 56.100 0.116 0.000 0.950 149 R CB 1.390 31.735 30.300 0.075 0.000 1.165 149 R HN 0.495 nan 8.270 nan 0.000 0.474 150 E N 0.365 120.622 120.200 0.096 0.000 3.370 150 E HA -0.226 4.124 4.350 -0.001 0.000 0.291 150 E C -0.740 175.915 176.600 0.092 0.000 0.916 150 E CA 1.194 57.639 56.400 0.076 0.000 0.981 150 E CB -0.661 29.072 29.700 0.056 0.000 1.498 150 E HN 0.439 nan 8.360 nan 0.000 0.452 151 R N 0.598 121.183 120.500 0.143 0.000 2.664 151 R HA 0.417 4.756 4.340 -0.001 0.000 0.286 151 R C 0.111 176.538 176.300 0.211 0.000 0.967 151 R CA -0.975 55.227 56.100 0.171 0.000 0.933 151 R CB 0.804 31.218 30.300 0.190 0.000 1.146 151 R HN -0.062 nan 8.270 nan 0.000 0.468 152 N N 3.405 122.207 118.700 0.170 0.000 2.462 152 N HA 0.196 4.935 4.740 -0.001 0.000 0.242 152 N C -0.898 174.806 175.510 0.325 0.000 1.010 152 N CA -0.441 52.693 53.050 0.141 0.000 0.939 152 N CB 0.674 39.190 38.487 0.047 0.000 1.127 152 N HN 0.518 nan 8.380 nan 0.000 0.509 153 W N 3.476 124.858 121.300 0.137 0.000 2.992 153 W HA 0.728 5.387 4.660 -0.001 0.000 0.342 153 W C -1.795 174.595 176.519 -0.215 0.000 1.176 153 W CA -1.166 56.190 57.345 0.019 0.000 1.118 153 W CB 0.598 30.017 29.460 -0.068 0.000 1.457 153 W HN 0.265 nan 8.180 nan 0.000 0.573 154 F N 2.253 122.002 119.950 -0.335 0.000 2.654 154 F HA 0.557 5.083 4.527 -0.001 0.000 0.314 154 F C -1.886 173.712 175.800 -0.336 0.000 1.116 154 F CA -1.239 56.294 58.000 -0.779 0.000 1.017 154 F CB 1.463 39.136 39.000 -2.211 0.000 1.285 154 F HN 0.374 nan 8.300 nan 0.000 0.448 155 I N 5.058 125.169 120.570 -0.765 0.000 2.404 155 I HA 0.523 4.693 4.170 -0.001 0.000 0.293 155 I C -1.544 174.101 176.117 -0.786 0.000 0.992 155 I CA -0.484 60.509 61.300 -0.512 0.000 1.149 155 I CB 1.373 39.240 38.000 -0.223 0.000 1.315 155 I HN 0.744 nan 8.210 nan 0.000 0.446 156 Q N 5.386 124.978 119.800 -0.348 0.000 2.321 156 Q HA 0.420 4.759 4.340 -0.001 0.000 0.270 156 Q C -1.433 174.621 176.000 0.090 0.000 1.032 156 Q CA -0.465 55.285 55.803 -0.089 0.000 0.784 156 Q CB 2.036 30.875 28.738 0.169 0.000 1.264 156 Q HN 0.686 nan 8.270 nan 0.000 0.448 157 S N 2.520 118.252 115.700 0.053 0.000 2.549 157 S HA 0.658 5.127 4.470 -0.001 0.000 0.279 157 S C -0.313 174.348 174.600 0.101 0.000 1.321 157 S CA 0.205 58.443 58.200 0.063 0.000 1.054 157 S CB 0.471 63.687 63.200 0.027 0.000 0.899 157 S HN 0.779 nan 8.310 nan 0.000 0.497 158 T N -1.496 113.098 114.554 0.066 0.000 2.816 158 T HA 0.526 4.875 4.350 -0.001 0.000 0.299 158 T C -1.037 173.655 174.700 -0.013 0.000 1.230 158 T CA -0.859 61.248 62.100 0.011 0.000 1.007 158 T CB 1.323 70.124 68.868 -0.112 0.000 1.289 158 T HN 0.626 nan 8.240 nan 0.000 0.508 159 C N 2.112 121.395 119.300 -0.029 0.000 3.164 159 C HA 0.787 5.247 4.460 -0.001 0.000 0.250 159 C C 1.881 176.847 174.990 -0.040 0.000 1.151 159 C CA 0.151 59.155 59.018 -0.023 0.000 1.449 159 C CB -1.273 26.464 27.740 -0.005 0.000 1.825 159 C HN 1.178 nan 8.230 nan 0.000 0.478 160 A N 2.951 125.730 122.820 -0.069 0.000 1.927 160 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 160 A C 2.276 179.841 177.584 -0.031 0.000 1.185 160 A CA 2.990 54.981 52.037 -0.076 0.000 0.639 160 A CB -0.947 18.003 19.000 -0.083 0.000 0.820 160 A HN 1.200 nan 8.150 nan 0.000 0.451 161 T N -2.629 111.913 114.554 -0.020 0.000 2.833 161 T HA -0.126 4.224 4.350 -0.001 0.000 0.269 161 T C 1.834 176.532 174.700 -0.005 0.000 1.054 161 T CA 1.388 63.483 62.100 -0.009 0.000 1.135 161 T CB -0.231 68.632 68.868 -0.008 0.000 0.869 161 T HN 0.545 nan 8.240 nan 0.000 0.466 162 R N 0.354 120.852 120.500 -0.004 0.000 2.225 162 R HA 0.338 4.678 4.340 -0.001 0.000 0.194 162 R C 2.075 178.381 176.300 0.011 0.000 0.957 162 R CA 0.716 56.818 56.100 0.003 0.000 1.042 162 R CB 0.347 30.650 30.300 0.005 0.000 1.004 162 R HN 0.582 nan 8.270 nan 0.000 0.509 163 G N 1.606 110.411 108.800 0.009 0.000 2.201 163 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.212 163 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.212 163 G C -0.370 174.559 174.900 0.048 0.000 0.994 163 G CA -0.163 44.954 45.100 0.028 0.000 0.644 163 G HN 0.235 nan 8.290 nan 0.000 0.508 164 D N 0.709 121.131 120.400 0.035 0.000 2.458 164 D HA 0.416 5.056 4.640 -0.001 0.000 0.243 164 D C 1.504 177.846 176.300 0.070 0.000 1.146 164 D CA 1.818 55.851 54.000 0.055 0.000 0.877 164 D CB 0.669 41.492 40.800 0.039 0.000 1.176 164 D HN 1.307 nan 8.370 nan 0.000 0.461 165 G N 1.503 110.381 108.800 0.130 0.000 2.253 165 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.251 165 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.251 165 G C 1.209 176.259 174.900 0.250 0.000 0.998 165 G CA 0.378 45.587 45.100 0.183 0.000 0.621 165 G HN 0.490 nan 8.290 nan 0.000 0.524 166 L N -0.963 120.371 121.223 0.184 0.000 1.994 166 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 166 L C 2.422 179.621 176.870 0.548 0.000 1.071 166 L CA 2.203 57.205 54.840 0.270 0.000 0.745 166 L CB -0.703 41.496 42.059 0.234 0.000 0.892 166 L HN 0.373 nan 8.230 nan 0.000 0.431 167 Y N 1.294 121.802 120.300 0.346 0.000 2.165 167 Y HA -0.321 4.228 4.550 -0.001 0.000 0.286 167 Y C 2.459 178.544 175.900 0.310 0.000 1.155 167 Y CA 1.992 60.291 58.100 0.332 0.000 1.164 167 Y CB -0.038 38.540 38.460 0.197 0.000 0.978 167 Y HN 0.164 nan 8.280 nan 0.000 0.513 168 E N -0.246 120.187 120.200 0.389 0.000 2.031 168 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 168 E C 2.498 179.236 176.600 0.230 0.000 0.994 168 E CA 1.416 57.984 56.400 0.279 0.000 0.800 168 E CB -1.030 28.849 29.700 0.298 0.000 0.752 168 E HN 0.583 nan 8.360 nan 0.000 0.447 169 G N -0.216 108.780 108.800 0.326 0.000 2.446 169 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 169 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 169 G C 1.233 176.176 174.900 0.071 0.000 1.168 169 G CA 0.811 46.049 45.100 0.230 0.000 0.771 169 G HN 0.180 nan 8.290 nan 0.000 0.551 170 F N 0.791 120.894 119.950 0.254 0.000 2.367 170 F HA 0.098 4.625 4.527 -0.001 0.000 0.298 170 F C 2.256 177.973 175.800 -0.139 0.000 1.094 170 F CA 0.910 58.972 58.000 0.102 0.000 1.409 170 F CB -0.118 38.967 39.000 0.143 0.000 1.064 170 F HN 0.111 nan 8.300 nan 0.000 0.528 171 D N -0.730 119.634 120.400 -0.061 0.000 2.117 171 D HA -0.256 4.383 4.640 -0.001 0.000 0.198 171 D C 2.098 178.341 176.300 -0.096 0.000 0.982 171 D CA 1.201 55.077 54.000 -0.207 0.000 0.828 171 D CB -0.389 40.248 40.800 -0.271 0.000 0.967 171 D HN 0.356 nan 8.370 nan 0.000 0.464 172 W N 0.673 121.848 121.300 -0.207 0.000 2.355 172 W HA -0.138 4.522 4.660 -0.001 0.000 0.309 172 W C 2.146 178.620 176.519 -0.076 0.000 1.206 172 W CA 1.398 58.603 57.345 -0.234 0.000 1.284 172 W CB -0.722 28.390 29.460 -0.580 0.000 1.145 172 W HN 0.091 nan 8.180 nan 0.000 0.502 173 L N 1.262 122.539 121.223 0.090 0.000 1.970 173 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 173 L C 2.825 179.549 176.870 -0.243 0.000 1.071 173 L CA 3.459 58.241 54.840 -0.096 0.000 0.751 173 L CB -1.532 40.612 42.059 0.142 0.000 0.889 173 L HN 0.248 nan 8.230 nan 0.000 0.432 174 T N -5.068 109.355 114.554 -0.217 0.000 2.833 174 T HA -0.182 4.167 4.350 -0.001 0.000 0.269 174 T C 1.769 176.298 174.700 -0.285 0.000 1.054 174 T CA 1.758 63.687 62.100 -0.284 0.000 1.135 174 T CB -1.133 67.460 68.868 -0.458 0.000 0.869 174 T HN 0.416 nan 8.240 nan 0.000 0.466 175 T N 1.053 115.395 114.554 -0.353 0.000 2.746 175 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 175 T C 1.787 176.154 174.700 -0.556 0.000 1.039 175 T CA 1.376 63.216 62.100 -0.433 0.000 1.142 175 T CB -0.399 68.163 68.868 -0.510 0.000 0.866 175 T HN 0.607 nan 8.240 nan 0.000 0.444 176 H N 0.325 119.052 119.070 -0.572 0.000 2.448 176 H HA 0.219 4.774 4.556 -0.001 0.000 0.292 176 H C 2.255 177.378 175.328 -0.342 0.000 1.035 176 H CA 0.642 56.371 56.048 -0.532 0.000 1.349 176 H CB -0.097 29.143 29.762 -0.871 0.000 1.425 176 H HN 0.294 nan 8.280 nan 0.000 0.539 177 L N 0.776 121.880 121.223 -0.198 0.000 2.201 177 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 177 L C 2.373 179.173 176.870 -0.116 0.000 1.105 177 L CA 0.789 55.557 54.840 -0.119 0.000 0.775 177 L CB -0.289 41.727 42.059 -0.073 0.000 0.913 177 L HN 0.198 nan 8.230 nan 0.000 0.440 178 N N 1.164 119.771 118.700 -0.155 0.000 2.106 178 N HA -0.184 4.556 4.740 -0.001 0.000 0.188 178 N C 1.181 176.610 175.510 -0.136 0.000 1.029 178 N CA 1.527 54.490 53.050 -0.144 0.000 0.848 178 N CB -0.128 38.263 38.487 -0.160 0.000 1.007 178 N HN 0.378 nan 8.380 nan 0.000 0.423 179 N N -0.260 118.348 118.700 -0.153 0.000 2.378 179 N HA 0.173 4.912 4.740 -0.001 0.000 0.243 179 N C 0.487 175.944 175.510 -0.090 0.000 1.137 179 N CA 0.201 53.177 53.050 -0.123 0.000 0.862 179 N CB 0.438 38.841 38.487 -0.140 0.000 1.116 179 N HN 0.244 nan 8.380 nan 0.000 0.499 180 A N 0.705 123.477 122.820 -0.080 0.000 1.850 180 A HA 0.134 4.453 4.320 -0.001 0.000 0.212 180 A C 0.907 178.466 177.584 -0.040 0.000 1.208 180 A CA 1.020 53.026 52.037 -0.052 0.000 0.609 180 A CB 0.220 19.192 19.000 -0.047 0.000 0.860 180 A HN 0.291 nan 8.150 nan 0.000 0.448 181 K N 0.000 120.373 120.400 -0.045 0.000 2.780 181 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 181 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 181 K CB 0.000 32.485 32.500 -0.024 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543