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 2ysw_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLIAVPLDDT NFSENLKKAK EKGADIVELR VDQFSDTSLN YVKEKLEEVH DATA SEQUENCE SQGLKTILTI RSPEEGGREV KNREELFEEL SPLSDYTDIE LSSRGLLVKL DATA SEQUENCE YNITKEAGKK LIISYHNFEL TPPNWIIREV LREGYRYGGI PKIAVKANSY DATA SEQUENCE EDVARLLCIS RQVEGEKILI SMGDYGKISR LAGYVFGSVI TYCSLEKAFA DATA SEQUENCE PGQIPLEEMV ELRKKFYRL 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 0.000 176.199 176.300 -0.168 0.000 1.140 1 M CA 0.000 55.081 55.300 -0.364 0.000 0.988 1 M CB 0.000 32.201 32.600 -0.665 0.000 1.302 2 L N 5.576 126.739 121.223 -0.100 0.000 2.307 2 L HA 0.596 4.929 4.340 -0.011 0.000 0.282 2 L C -0.520 176.266 176.870 -0.140 0.000 1.051 2 L CA -0.695 54.088 54.840 -0.095 0.000 0.804 2 L CB 1.545 43.559 42.059 -0.075 0.000 1.197 2 L HN 0.640 nan 8.230 nan 0.000 0.431 3 I N 2.767 123.266 120.570 -0.119 0.000 2.336 3 I HA 0.530 4.693 4.170 -0.011 0.000 0.292 3 I C 0.199 176.222 176.117 -0.156 0.000 0.991 3 I CA -0.159 61.062 61.300 -0.133 0.000 1.227 3 I CB 1.637 39.593 38.000 -0.074 0.000 1.366 3 I HN 0.639 nan 8.210 nan 0.000 0.466 4 A N 6.162 128.837 122.820 -0.242 0.000 2.356 4 A HA 0.868 5.181 4.320 -0.011 0.000 0.323 4 A C -0.894 176.645 177.584 -0.076 0.000 1.119 4 A CA -0.545 51.366 52.037 -0.211 0.000 0.790 4 A CB 1.695 20.445 19.000 -0.417 0.000 1.273 4 A HN 0.432 nan 8.150 nan 0.000 0.452 5 V N 2.926 122.842 119.914 0.004 0.000 2.443 5 V HA 0.368 4.481 4.120 -0.011 0.000 0.293 5 V C -2.603 173.559 176.094 0.113 0.000 1.021 5 V CA -1.579 60.758 62.300 0.062 0.000 0.848 5 V CB 1.554 33.389 31.823 0.021 0.000 0.998 5 V HN 0.768 nan 8.190 nan 0.000 0.424 6 P HA 0.457 nan 4.420 nan 0.000 0.271 6 P C -0.886 176.518 177.300 0.173 0.000 1.216 6 P CA -0.000 63.212 63.100 0.187 0.000 0.776 6 P CB 0.697 32.510 31.700 0.189 0.000 0.881 7 L N 1.898 123.243 121.223 0.204 0.000 2.466 7 L HA 0.425 4.758 4.340 -0.011 0.000 0.258 7 L C -0.180 176.923 176.870 0.389 0.000 0.973 7 L CA -0.884 54.086 54.840 0.217 0.000 0.826 7 L CB 2.324 44.438 42.059 0.092 0.000 1.372 7 L HN 0.372 nan 8.230 nan 0.000 0.409 8 D N -1.198 119.404 120.400 0.337 0.000 2.589 8 D HA 0.249 4.882 4.640 -0.011 0.000 0.268 8 D C 0.187 176.558 176.300 0.117 0.000 1.182 8 D CA -0.420 53.822 54.000 0.404 0.000 1.087 8 D CB 0.386 41.320 40.800 0.223 0.000 1.186 8 D HN 0.566 nan 8.370 nan 0.000 0.620 9 D N -1.977 118.170 120.400 -0.422 0.000 2.333 9 D HA -0.004 4.629 4.640 -0.011 0.000 0.208 9 D C 0.061 176.320 176.300 -0.069 0.000 0.984 9 D CA 0.205 53.916 54.000 -0.481 0.000 0.873 9 D CB -1.131 39.185 40.800 -0.806 0.000 0.935 9 D HN 0.354 nan 8.370 nan 0.000 0.521 10 T N 1.551 116.087 114.554 -0.030 0.000 2.736 10 T HA 0.001 4.344 4.350 -0.011 0.000 0.275 10 T C 0.293 175.011 174.700 0.031 0.000 0.962 10 T CA -0.320 61.780 62.100 0.000 0.000 1.214 10 T CB -0.336 68.525 68.868 -0.011 0.000 0.904 10 T HN 0.196 nan 8.240 nan 0.000 0.529 11 N N 0.819 119.544 118.700 0.041 0.000 2.738 11 N HA -0.187 4.546 4.740 -0.011 0.000 0.249 11 N C 0.373 175.922 175.510 0.066 0.000 1.047 11 N CA 0.277 53.354 53.050 0.044 0.000 0.707 11 N CB -1.209 37.284 38.487 0.009 0.000 0.937 11 N HN 0.623 nan 8.380 nan 0.000 0.545 12 F N 1.767 121.687 119.950 -0.050 0.000 1.993 12 F HA -0.255 4.261 4.527 -0.020 0.000 0.297 12 F C 2.536 178.325 175.800 -0.019 0.000 1.177 12 F CA 2.388 60.360 58.000 -0.046 0.000 1.182 12 F CB -0.662 38.289 39.000 -0.081 0.000 0.958 12 F HN 0.193 nan 8.300 nan 0.000 0.496 13 S N -0.391 115.431 115.700 0.203 0.000 2.413 13 S HA -0.282 4.181 4.470 -0.011 0.000 0.237 13 S C 1.643 176.238 174.600 -0.009 0.000 1.044 13 S CA 1.853 60.108 58.200 0.092 0.000 1.024 13 S CB -0.442 62.832 63.200 0.123 0.000 0.829 13 S HN 0.431 nan 8.310 nan 0.000 0.475 14 E N 0.776 120.966 120.200 -0.017 0.000 2.190 14 E HA 0.110 4.453 4.350 -0.011 0.000 0.191 14 E C 1.647 178.207 176.600 -0.065 0.000 0.978 14 E CA 0.498 56.880 56.400 -0.029 0.000 0.839 14 E CB -0.273 29.420 29.700 -0.012 0.000 0.787 14 E HN 0.552 nan 8.360 nan 0.000 0.473 15 N N 0.019 118.655 118.700 -0.108 0.000 2.396 15 N HA -0.067 4.666 4.740 -0.011 0.000 0.180 15 N C 1.464 176.850 175.510 -0.207 0.000 1.028 15 N CA 0.246 53.212 53.050 -0.140 0.000 0.893 15 N CB 0.111 38.507 38.487 -0.152 0.000 0.967 15 N HN 0.048 nan 8.380 nan 0.000 0.440 16 L N 1.492 122.543 121.223 -0.287 0.000 2.162 16 L HA 0.019 4.352 4.340 -0.011 0.000 0.205 16 L C 2.009 178.800 176.870 -0.131 0.000 1.086 16 L CA 1.652 56.319 54.840 -0.287 0.000 0.778 16 L CB -0.453 41.399 42.059 -0.345 0.000 0.928 16 L HN -0.090 nan 8.230 nan 0.000 0.446 17 K N 0.095 120.443 120.400 -0.087 0.000 2.025 17 K HA -0.206 4.107 4.320 -0.011 0.000 0.207 17 K C 2.105 178.680 176.600 -0.041 0.000 1.049 17 K CA 1.610 57.871 56.287 -0.044 0.000 0.933 17 K CB -0.040 32.445 32.500 -0.024 0.000 0.714 17 K HN 0.347 nan 8.250 nan 0.000 0.438 18 K N 0.385 120.757 120.400 -0.046 0.000 2.020 18 K HA -0.160 4.153 4.320 -0.011 0.000 0.212 18 K C 2.217 178.795 176.600 -0.035 0.000 1.050 18 K CA 1.596 57.863 56.287 -0.034 0.000 0.929 18 K CB -0.327 32.154 32.500 -0.033 0.000 0.714 18 K HN 0.238 nan 8.250 nan 0.000 0.443 19 A N 1.804 124.592 122.820 -0.053 0.000 1.927 19 A HA -0.317 3.997 4.320 -0.011 0.000 0.220 19 A C 2.085 179.647 177.584 -0.037 0.000 1.185 19 A CA 2.186 54.194 52.037 -0.049 0.000 0.639 19 A CB -0.529 18.425 19.000 -0.077 0.000 0.820 19 A HN 0.319 nan 8.150 nan 0.000 0.451 20 K N 0.012 120.390 120.400 -0.037 0.000 1.984 20 K HA -0.195 4.118 4.320 -0.011 0.000 0.209 20 K C 2.006 178.597 176.600 -0.015 0.000 1.046 20 K CA 1.643 57.916 56.287 -0.023 0.000 0.934 20 K CB -0.293 32.196 32.500 -0.018 0.000 0.717 20 K HN 0.702 nan 8.250 nan 0.000 0.438 21 E N 0.469 120.660 120.200 -0.014 0.000 2.204 21 E HA -0.182 4.161 4.350 -0.011 0.000 0.195 21 E C 1.723 178.318 176.600 -0.009 0.000 0.990 21 E CA 0.748 57.143 56.400 -0.009 0.000 0.821 21 E CB -0.020 29.675 29.700 -0.008 0.000 0.750 21 E HN 0.196 nan 8.360 nan 0.000 0.477 22 K N 0.094 120.487 120.400 -0.011 0.000 2.155 22 K HA -0.024 4.289 4.320 -0.011 0.000 0.203 22 K C 1.508 178.103 176.600 -0.009 0.000 1.052 22 K CA 1.094 57.376 56.287 -0.009 0.000 0.948 22 K CB 0.271 32.766 32.500 -0.009 0.000 0.728 22 K HN 0.414 nan 8.250 nan 0.000 0.448 23 G N 0.225 109.018 108.800 -0.012 0.000 2.173 23 G HA2 -0.132 3.821 3.960 -0.011 0.000 0.142 23 G HA3 -0.132 3.821 3.960 -0.011 0.000 0.142 23 G C 0.091 174.981 174.900 -0.017 0.000 1.019 23 G CA -0.075 45.018 45.100 -0.012 0.000 0.699 23 G HN 0.452 nan 8.290 nan 0.000 0.495 24 A N 0.286 123.093 122.820 -0.021 0.000 2.477 24 A HA 0.548 4.861 4.320 -0.011 0.000 0.246 24 A C 1.067 178.634 177.584 -0.027 0.000 1.078 24 A CA 0.841 52.860 52.037 -0.029 0.000 0.770 24 A CB 0.338 19.318 19.000 -0.033 0.000 1.011 24 A HN 0.193 nan 8.150 nan 0.000 0.494 25 D N 0.927 121.307 120.400 -0.034 0.000 2.355 25 D HA 0.201 4.835 4.640 -0.011 0.000 0.206 25 D C 0.289 176.581 176.300 -0.014 0.000 1.010 25 D CA 1.065 55.053 54.000 -0.020 0.000 0.875 25 D CB 0.323 41.110 40.800 -0.022 0.000 0.966 25 D HN 0.558 nan 8.370 nan 0.000 0.512 26 I N 0.258 120.807 120.570 -0.035 0.000 2.969 26 I HA 0.285 4.448 4.170 -0.011 0.000 0.307 26 I C -1.010 175.092 176.117 -0.025 0.000 1.149 26 I CA -1.034 60.252 61.300 -0.023 0.000 1.008 26 I CB 3.361 41.329 38.000 -0.053 0.000 1.232 26 I HN -0.421 nan 8.210 nan 0.000 0.435 27 V N 2.820 122.737 119.914 0.004 0.000 2.483 27 V HA 0.291 4.404 4.120 -0.011 0.000 0.297 27 V C -0.440 175.705 176.094 0.085 0.000 1.027 27 V CA -0.557 61.758 62.300 0.026 0.000 0.855 27 V CB 1.785 33.612 31.823 0.007 0.000 0.995 27 V HN 0.740 nan 8.190 nan 0.000 0.424 28 E N 5.577 125.848 120.200 0.118 0.000 2.109 28 E HA 0.463 4.806 4.350 -0.011 0.000 0.278 28 E C -1.006 175.699 176.600 0.175 0.000 0.954 28 E CA -0.676 55.819 56.400 0.159 0.000 0.779 28 E CB 1.054 30.888 29.700 0.222 0.000 1.093 28 E HN 0.694 nan 8.360 nan 0.000 0.401 29 L N 4.875 126.191 121.223 0.155 0.000 2.342 29 L HA 0.389 4.723 4.340 -0.011 0.000 0.285 29 L C 0.552 177.404 176.870 -0.031 0.000 1.095 29 L CA -0.760 54.164 54.840 0.140 0.000 0.843 29 L CB 0.249 42.346 42.059 0.062 0.000 1.201 29 L HN 0.281 nan 8.230 nan 0.000 0.445 30 R N 3.124 123.653 120.500 0.049 0.000 4.164 30 R HA 0.100 4.433 4.340 -0.011 0.000 0.195 30 R C 0.788 176.945 176.300 -0.239 0.000 1.712 30 R CA -0.214 55.874 56.100 -0.019 0.000 1.457 30 R CB -0.108 30.253 30.300 0.101 0.000 1.387 30 R HN 0.568 nan 8.270 nan 0.000 0.785 31 V N 0.889 120.443 119.914 -0.600 0.000 3.504 31 V HA -0.149 3.964 4.120 -0.011 0.000 0.273 31 V C 1.433 177.292 176.094 -0.391 0.000 1.228 31 V CA 1.618 63.312 62.300 -1.009 0.000 1.189 31 V CB -0.938 30.387 31.823 -0.831 0.000 0.881 31 V HN 0.526 nan 8.190 nan 0.000 0.529 32 D N -1.149 119.148 120.400 -0.172 0.000 2.402 32 D HA 0.008 4.641 4.640 -0.011 0.000 0.216 32 D C 0.953 177.274 176.300 0.035 0.000 1.128 32 D CA -0.086 53.881 54.000 -0.055 0.000 0.833 32 D CB 0.498 41.268 40.800 -0.049 0.000 0.971 32 D HN 0.397 nan 8.370 nan 0.000 0.503 33 Q N 0.135 120.011 119.800 0.127 0.000 2.086 33 Q HA 0.191 4.524 4.340 -0.011 0.000 0.220 33 Q C -0.828 175.388 176.000 0.360 0.000 0.792 33 Q CA -0.382 55.539 55.803 0.196 0.000 1.062 33 Q CB 0.569 29.414 28.738 0.179 0.000 1.198 33 Q HN 0.129 nan 8.270 nan 0.000 0.466 34 F N 0.167 120.138 119.950 0.034 0.000 2.379 34 F HA 0.269 4.797 4.527 0.001 0.000 0.332 34 F C 1.820 177.657 175.800 0.061 0.000 1.096 34 F CA -0.695 57.342 58.000 0.061 0.000 1.105 34 F CB 1.523 40.556 39.000 0.055 0.000 1.189 34 F HN -0.153 nan 8.300 nan 0.000 0.515 35 S N -0.009 115.795 115.700 0.173 0.000 2.371 35 S HA -0.089 4.374 4.470 -0.011 0.000 0.224 35 S C 0.226 174.882 174.600 0.094 0.000 1.029 35 S CA 0.876 59.127 58.200 0.085 0.000 0.978 35 S CB -0.142 63.062 63.200 0.006 0.000 0.833 35 S HN 0.583 nan 8.310 nan 0.000 0.466 36 D N -0.077 120.425 120.400 0.171 0.000 2.649 36 D HA 0.277 4.910 4.640 -0.011 0.000 0.249 36 D C -0.146 176.365 176.300 0.352 0.000 1.112 36 D CA -0.008 54.077 54.000 0.141 0.000 0.850 36 D CB 1.987 42.708 40.800 -0.131 0.000 1.399 36 D HN 0.212 nan 8.370 nan 0.000 0.503 37 T N -1.134 113.540 114.554 0.200 0.000 3.134 37 T HA 0.110 4.453 4.350 -0.011 0.000 0.260 37 T C 0.807 175.571 174.700 0.106 0.000 1.027 37 T CA -0.487 61.703 62.100 0.150 0.000 0.913 37 T CB -0.174 68.716 68.868 0.037 0.000 1.046 37 T HN 0.258 nan 8.240 nan 0.000 0.553 38 S N 2.038 117.822 115.700 0.140 0.000 2.552 38 S HA 0.191 4.655 4.470 -0.011 0.000 0.289 38 S C 1.552 176.212 174.600 0.099 0.000 1.304 38 S CA -0.808 57.449 58.200 0.094 0.000 1.063 38 S CB 0.207 63.457 63.200 0.083 0.000 0.848 38 S HN 0.403 nan 8.310 nan 0.000 0.499 39 L N 1.895 123.145 121.223 0.044 0.000 2.043 39 L HA -0.220 4.113 4.340 -0.011 0.000 0.212 39 L C 1.910 178.801 176.870 0.035 0.000 1.075 39 L CA 2.073 56.925 54.840 0.020 0.000 0.752 39 L CB -1.541 40.523 42.059 0.007 0.000 0.891 39 L HN 0.679 nan 8.230 nan 0.000 0.432 40 N N -0.996 117.738 118.700 0.058 0.000 2.457 40 N HA -0.177 4.556 4.740 -0.011 0.000 0.180 40 N C 1.656 177.228 175.510 0.104 0.000 1.050 40 N CA 0.536 53.623 53.050 0.061 0.000 0.906 40 N CB -0.366 38.153 38.487 0.054 0.000 0.968 40 N HN 0.335 nan 8.380 nan 0.000 0.445 41 Y N 0.625 120.920 120.300 -0.008 0.000 2.448 41 Y HA 0.188 4.727 4.550 -0.018 0.000 0.289 41 Y C 1.701 177.599 175.900 -0.003 0.000 1.114 41 Y CA 0.413 58.504 58.100 -0.015 0.000 1.235 41 Y CB 0.016 38.472 38.460 -0.007 0.000 1.045 41 Y HN -0.119 nan 8.280 nan 0.000 0.554 42 V N 0.461 120.334 119.914 -0.069 0.000 2.446 42 V HA -0.145 3.968 4.120 -0.011 0.000 0.244 42 V C 2.405 178.437 176.094 -0.104 0.000 1.039 42 V CA 1.606 63.831 62.300 -0.126 0.000 1.045 42 V CB -0.437 31.337 31.823 -0.083 0.000 0.681 42 V HN 0.181 nan 8.190 nan 0.000 0.459 43 K N 0.318 120.690 120.400 -0.046 0.000 2.063 43 K HA -0.264 4.049 4.320 -0.011 0.000 0.208 43 K C 2.154 178.745 176.600 -0.016 0.000 1.048 43 K CA 1.960 58.238 56.287 -0.014 0.000 0.928 43 K CB -0.073 32.430 32.500 0.004 0.000 0.713 43 K HN 0.529 nan 8.250 nan 0.000 0.442 44 E N 0.245 120.417 120.200 -0.046 0.000 2.085 44 E HA -0.191 4.152 4.350 -0.011 0.000 0.194 44 E C 1.865 178.423 176.600 -0.071 0.000 0.994 44 E CA 1.232 57.606 56.400 -0.044 0.000 0.801 44 E CB 0.226 29.897 29.700 -0.049 0.000 0.743 44 E HN 0.141 nan 8.360 nan 0.000 0.453 45 K N 0.389 120.671 120.400 -0.196 0.000 2.009 45 K HA -0.176 4.138 4.320 -0.011 0.000 0.210 45 K C 2.151 178.777 176.600 0.042 0.000 1.049 45 K CA 0.819 56.962 56.287 -0.241 0.000 0.929 45 K CB -0.621 31.612 32.500 -0.444 0.000 0.714 45 K HN 0.201 nan 8.250 nan 0.000 0.440 46 L N 1.953 123.213 121.223 0.062 0.000 1.971 46 L HA -0.216 4.117 4.340 -0.011 0.000 0.215 46 L C 2.508 179.554 176.870 0.294 0.000 1.072 46 L CA 2.040 56.985 54.840 0.175 0.000 0.758 46 L CB -1.577 40.598 42.059 0.192 0.000 0.889 46 L HN 0.436 nan 8.230 nan 0.000 0.433 47 E N -0.568 119.762 120.200 0.218 0.000 2.209 47 E HA -0.217 4.126 4.350 -0.011 0.000 0.196 47 E C 1.721 178.428 176.600 0.177 0.000 0.993 47 E CA 0.912 57.431 56.400 0.197 0.000 0.819 47 E CB -0.241 29.511 29.700 0.087 0.000 0.745 47 E HN 0.579 nan 8.360 nan 0.000 0.477 48 E N 1.089 121.376 120.200 0.145 0.000 2.001 48 E HA -0.159 4.185 4.350 -0.011 0.000 0.195 48 E C 2.340 179.029 176.600 0.149 0.000 1.002 48 E CA 1.691 58.180 56.400 0.148 0.000 0.819 48 E CB -0.085 29.732 29.700 0.195 0.000 0.769 48 E HN 0.145 nan 8.360 nan 0.000 0.454 49 V N 1.552 121.560 119.914 0.157 0.000 2.660 49 V HA -0.242 3.871 4.120 -0.011 0.000 0.257 49 V C 2.107 178.194 176.094 -0.012 0.000 1.088 49 V CA 1.654 63.989 62.300 0.059 0.000 1.106 49 V CB -0.770 31.074 31.823 0.035 0.000 0.686 49 V HN 0.310 nan 8.190 nan 0.000 0.481 50 H N -0.380 118.736 119.070 0.077 0.000 2.403 50 H HA 0.035 4.584 4.556 -0.011 0.000 0.298 50 H C 2.551 177.905 175.328 0.044 0.000 1.059 50 H CA 1.494 57.574 56.048 0.054 0.000 1.363 50 H CB 0.055 29.844 29.762 0.044 0.000 1.410 50 H HN 0.409 nan 8.280 nan 0.000 0.528 51 S N 0.638 116.437 115.700 0.164 0.000 2.447 51 S HA -0.081 4.382 4.470 -0.011 0.000 0.233 51 S C 1.879 176.523 174.600 0.074 0.000 1.006 51 S CA 0.695 58.956 58.200 0.102 0.000 0.957 51 S CB 0.108 63.360 63.200 0.086 0.000 0.773 51 S HN 0.401 nan 8.310 nan 0.000 0.507 52 Q N -0.377 119.462 119.800 0.066 0.000 2.392 52 Q HA 0.194 4.527 4.340 -0.011 0.000 0.203 52 Q C 1.544 177.565 176.000 0.035 0.000 0.917 52 Q CA 0.651 56.478 55.803 0.040 0.000 0.939 52 Q CB 0.404 29.158 28.738 0.026 0.000 1.063 52 Q HN 0.622 nan 8.270 nan 0.000 0.516 53 G N 0.397 109.227 108.800 0.050 0.000 2.175 53 G HA2 -0.227 3.726 3.960 -0.011 0.000 0.244 53 G HA3 -0.227 3.726 3.960 -0.011 0.000 0.244 53 G C 0.185 175.104 174.900 0.032 0.000 0.982 53 G CA 0.024 45.153 45.100 0.049 0.000 0.641 53 G HN 0.247 nan 8.290 nan 0.000 0.527 54 L N 0.056 121.280 121.223 0.001 0.000 2.439 54 L HA 0.548 4.881 4.340 -0.011 0.000 0.259 54 L C 1.000 177.820 176.870 -0.084 0.000 1.129 54 L CA -0.632 54.193 54.840 -0.025 0.000 0.803 54 L CB 0.878 42.916 42.059 -0.035 0.000 1.161 54 L HN 0.043 nan 8.230 nan 0.000 0.462 55 K N -0.052 120.322 120.400 -0.042 0.000 2.240 55 K HA 0.546 4.860 4.320 -0.011 0.000 0.237 55 K C -0.326 176.241 176.600 -0.056 0.000 1.027 55 K CA -0.552 55.709 56.287 -0.043 0.000 0.937 55 K CB 1.582 34.156 32.500 0.122 0.000 1.171 55 K HN 0.734 nan 8.250 nan 0.000 0.479 56 T N -2.249 112.315 114.554 0.017 0.000 2.906 56 T HA 0.652 4.995 4.350 -0.011 0.000 0.295 56 T C -0.444 174.404 174.700 0.246 0.000 1.075 56 T CA -0.874 61.274 62.100 0.081 0.000 1.005 56 T CB 0.853 69.730 68.868 0.014 0.000 1.136 56 T HN 0.392 nan 8.240 nan 0.000 0.498 57 I N 2.144 122.835 120.570 0.201 0.000 2.503 57 I HA 0.287 4.450 4.170 -0.011 0.000 0.282 57 I C -1.062 175.162 176.117 0.178 0.000 1.059 57 I CA -0.993 60.446 61.300 0.232 0.000 1.081 57 I CB 1.891 39.992 38.000 0.169 0.000 1.210 57 I HN 0.548 nan 8.210 nan 0.000 0.450 58 L N 7.164 128.499 121.223 0.187 0.000 2.369 58 L HA 0.409 4.743 4.340 -0.011 0.000 0.279 58 L C -0.257 176.728 176.870 0.191 0.000 1.108 58 L CA 1.044 55.968 54.840 0.141 0.000 0.852 58 L CB 0.596 42.750 42.059 0.157 0.000 1.169 58 L HN 0.507 nan 8.230 nan 0.000 0.452 59 T N 6.877 121.484 114.554 0.089 0.000 2.841 59 T HA 0.565 4.908 4.350 -0.011 0.000 0.285 59 T C 0.098 174.795 174.700 -0.004 0.000 0.991 59 T CA -0.111 62.058 62.100 0.115 0.000 0.966 59 T CB 0.989 69.908 68.868 0.085 0.000 0.962 59 T HN 0.463 nan 8.240 nan 0.000 0.438 60 I N 2.340 122.964 120.570 0.091 0.000 2.956 60 I HA 0.296 4.459 4.170 -0.011 0.000 0.311 60 I C 0.239 176.401 176.117 0.075 0.000 1.436 60 I CA -0.831 60.440 61.300 -0.048 0.000 0.872 60 I CB 0.521 38.322 38.000 -0.332 0.000 2.099 60 I HN 0.327 nan 8.210 nan 0.000 0.624 61 R N 2.706 123.224 120.500 0.030 0.000 2.523 61 R HA -0.009 4.324 4.340 -0.011 0.000 0.281 61 R C 0.530 176.830 176.300 0.001 0.000 0.969 61 R CA 0.473 56.574 56.100 0.000 0.000 1.093 61 R CB 0.442 30.706 30.300 -0.060 0.000 0.917 61 R HN 0.637 nan 8.270 nan 0.000 0.408 62 S N 4.697 120.402 115.700 0.008 0.000 2.601 62 S HA 0.298 4.762 4.470 -0.011 0.000 0.271 62 S C -1.751 172.840 174.600 -0.014 0.000 1.305 62 S CA -1.214 56.991 58.200 0.009 0.000 1.022 62 S CB 1.626 64.838 63.200 0.019 0.000 0.940 62 S HN 0.483 nan 8.310 nan 0.000 0.525 63 P HA -0.138 nan 4.420 nan 0.000 0.214 63 P C 1.116 178.403 177.300 -0.022 0.000 1.163 63 P CA 1.479 64.564 63.100 -0.024 0.000 0.889 63 P CB -0.075 31.615 31.700 -0.017 0.000 0.790 64 E N -0.134 120.061 120.200 -0.007 0.000 2.114 64 E HA -0.208 4.135 4.350 -0.011 0.000 0.199 64 E C 1.461 178.072 176.600 0.018 0.000 1.008 64 E CA 1.220 57.622 56.400 0.003 0.000 0.810 64 E CB -0.917 28.786 29.700 0.005 0.000 0.739 64 E HN 0.412 nan 8.360 nan 0.000 0.456 65 E N -0.581 119.624 120.200 0.008 0.000 2.403 65 E HA 0.163 4.506 4.350 -0.011 0.000 0.188 65 E C 0.303 176.957 176.600 0.089 0.000 1.056 65 E CA 0.470 56.887 56.400 0.029 0.000 0.892 65 E CB 0.506 30.169 29.700 -0.060 0.000 1.049 65 E HN 0.344 nan 8.360 nan 0.000 0.465 66 G N 0.772 109.574 108.800 0.004 0.000 2.207 66 G HA2 -0.166 3.787 3.960 -0.011 0.000 0.216 66 G HA3 -0.166 3.787 3.960 -0.011 0.000 0.216 66 G C 0.266 175.087 174.900 -0.131 0.000 1.053 66 G CA -0.135 44.874 45.100 -0.153 0.000 0.764 66 G HN 0.501 nan 8.290 nan 0.000 0.495 67 G N -0.852 107.899 108.800 -0.081 0.000 2.949 67 G HA2 0.943 4.896 3.960 -0.011 0.000 0.285 67 G HA3 0.943 4.896 3.960 -0.011 0.000 0.285 67 G C -0.258 174.617 174.900 -0.042 0.000 1.395 67 G CA -0.115 44.949 45.100 -0.059 0.000 0.901 67 G HN 1.007 nan 8.290 nan 0.000 0.519 68 R N -0.454 120.030 120.500 -0.027 0.000 2.596 68 R HA 0.619 4.953 4.340 -0.011 0.000 0.267 68 R C -0.097 176.195 176.300 -0.013 0.000 1.026 68 R CA -0.866 55.223 56.100 -0.018 0.000 1.087 68 R CB 0.771 31.067 30.300 -0.007 0.000 1.132 68 R HN 0.487 nan 8.270 nan 0.000 0.531 69 E N 0.912 121.107 120.200 -0.009 0.000 2.316 69 E HA 0.282 4.625 4.350 -0.011 0.000 0.275 69 E C -1.077 175.518 176.600 -0.008 0.000 1.029 69 E CA -0.600 55.796 56.400 -0.006 0.000 0.871 69 E CB 0.865 30.564 29.700 -0.003 0.000 1.022 69 E HN 0.386 nan 8.360 nan 0.000 0.418 70 V N 5.503 125.409 119.914 -0.014 0.000 2.531 70 V HA 0.143 4.256 4.120 -0.011 0.000 0.301 70 V C 0.372 176.455 176.094 -0.018 0.000 1.034 70 V CA -0.753 61.532 62.300 -0.025 0.000 0.865 70 V CB 1.640 33.426 31.823 -0.062 0.000 0.995 70 V HN 0.699 nan 8.190 nan 0.000 0.424 71 K N 2.703 123.094 120.400 -0.014 0.000 2.166 71 K HA 0.069 4.382 4.320 -0.011 0.000 0.201 71 K C 1.500 178.094 176.600 -0.010 0.000 1.052 71 K CA 0.742 57.025 56.287 -0.006 0.000 0.969 71 K CB -0.020 32.479 32.500 -0.002 0.000 0.761 71 K HN 0.779 nan 8.250 nan 0.000 0.459 72 N N 0.796 119.483 118.700 -0.023 0.000 2.441 72 N HA -0.066 4.667 4.740 -0.011 0.000 0.225 72 N C 1.022 176.494 175.510 -0.064 0.000 1.208 72 N CA 0.114 53.146 53.050 -0.029 0.000 0.847 72 N CB 0.149 38.620 38.487 -0.025 0.000 1.121 72 N HN 0.098 nan 8.380 nan 0.000 0.479 73 R N 1.176 121.640 120.500 -0.060 0.000 2.075 73 R HA -0.136 4.197 4.340 -0.011 0.000 0.230 73 R C 1.881 178.157 176.300 -0.040 0.000 1.140 73 R CA 1.600 57.635 56.100 -0.107 0.000 0.928 73 R CB -0.209 30.081 30.300 -0.015 0.000 0.834 73 R HN 0.358 nan 8.270 nan 0.000 0.429 74 E N 0.211 120.460 120.200 0.082 0.000 2.118 74 E HA -0.252 4.091 4.350 -0.011 0.000 0.195 74 E C 1.827 178.482 176.600 0.093 0.000 0.992 74 E CA 1.488 57.979 56.400 0.151 0.000 0.804 74 E CB 0.035 29.797 29.700 0.105 0.000 0.741 74 E HN 0.406 nan 8.360 nan 0.000 0.458 75 E N 0.239 120.456 120.200 0.028 0.000 2.023 75 E HA -0.228 4.115 4.350 -0.011 0.000 0.196 75 E C 2.284 178.879 176.600 -0.009 0.000 1.003 75 E CA 1.418 57.825 56.400 0.010 0.000 0.809 75 E CB -0.148 29.548 29.700 -0.007 0.000 0.755 75 E HN 0.336 nan 8.360 nan 0.000 0.449 76 L N 0.079 121.250 121.223 -0.087 0.000 2.013 76 L HA -0.240 4.093 4.340 -0.011 0.000 0.212 76 L C 2.533 179.343 176.870 -0.099 0.000 1.073 76 L CA 1.175 55.922 54.840 -0.154 0.000 0.753 76 L CB -0.527 41.340 42.059 -0.320 0.000 0.890 76 L HN 0.155 nan 8.230 nan 0.000 0.432 77 F N 0.602 120.549 119.950 -0.005 0.000 2.046 77 F HA -0.245 4.276 4.527 -0.010 0.000 0.297 77 F C 2.588 178.392 175.800 0.007 0.000 1.123 77 F CA 1.688 59.689 58.000 0.002 0.000 1.199 77 F CB -0.747 38.256 39.000 0.004 0.000 0.972 77 F HN 0.034 nan 8.300 nan 0.000 0.474 78 E N -0.213 120.110 120.200 0.205 0.000 2.051 78 E HA -0.164 4.179 4.350 -0.011 0.000 0.192 78 E C 2.172 178.817 176.600 0.074 0.000 0.991 78 E CA 1.342 57.809 56.400 0.112 0.000 0.799 78 E CB -0.209 29.541 29.700 0.083 0.000 0.748 78 E HN 0.226 nan 8.360 nan 0.000 0.449 79 E N -0.026 120.208 120.200 0.058 0.000 2.106 79 E HA -0.089 4.254 4.350 -0.011 0.000 0.192 79 E C 1.999 178.616 176.600 0.029 0.000 0.984 79 E CA 0.880 57.299 56.400 0.032 0.000 0.806 79 E CB 0.090 29.800 29.700 0.017 0.000 0.750 79 E HN 0.325 nan 8.360 nan 0.000 0.458 80 L N 0.418 121.663 121.223 0.037 0.000 2.575 80 L HA 0.052 4.385 4.340 -0.011 0.000 0.228 80 L C 2.310 179.221 176.870 0.069 0.000 1.075 80 L CA 0.537 55.398 54.840 0.036 0.000 0.867 80 L CB -0.178 41.883 42.059 0.003 0.000 1.097 80 L HN 0.022 nan 8.230 nan 0.000 0.485 81 S N 0.518 116.285 115.700 0.112 0.000 2.419 81 S HA -0.084 4.379 4.470 -0.011 0.000 0.235 81 S C -0.642 173.998 174.600 0.065 0.000 1.019 81 S CA 0.849 59.123 58.200 0.123 0.000 0.982 81 S CB -1.569 61.720 63.200 0.149 0.000 0.789 81 S HN 0.227 nan 8.310 nan 0.000 0.490 82 P HA 0.100 nan 4.420 nan 0.000 0.223 82 P C 1.157 178.458 177.300 0.002 0.000 1.151 82 P CA 0.747 63.852 63.100 0.009 0.000 0.787 82 P CB -0.097 31.605 31.700 0.004 0.000 0.788 83 L N -2.516 118.718 121.223 0.018 0.000 2.354 83 L HA 0.108 4.441 4.340 -0.011 0.000 0.212 83 L C 1.243 178.153 176.870 0.066 0.000 1.091 83 L CA 0.305 55.149 54.840 0.007 0.000 0.828 83 L CB -0.288 41.778 42.059 0.011 0.000 0.973 83 L HN -0.137 nan 8.230 nan 0.000 0.461 84 S N -0.295 115.469 115.700 0.107 0.000 2.562 84 S HA 0.085 4.549 4.470 -0.011 0.000 0.275 84 S C 0.520 175.183 174.600 0.106 0.000 1.281 84 S CA -0.687 57.616 58.200 0.172 0.000 1.045 84 S CB 1.122 64.418 63.200 0.159 0.000 0.962 84 S HN 0.196 nan 8.310 nan 0.000 0.503 85 D N 2.276 122.741 120.400 0.107 0.000 2.144 85 D HA -0.001 4.632 4.640 -0.011 0.000 0.199 85 D C -0.385 175.728 176.300 -0.312 0.000 0.984 85 D CA 1.750 55.676 54.000 -0.124 0.000 0.834 85 D CB -0.079 40.627 40.800 -0.156 0.000 0.955 85 D HN 0.555 nan 8.370 nan 0.000 0.465 86 Y N -1.120 119.236 120.300 0.093 0.000 2.512 86 Y HA 0.525 5.068 4.550 -0.012 0.000 0.348 86 Y C -0.306 175.657 175.900 0.105 0.000 0.990 86 Y CA -0.990 57.163 58.100 0.089 0.000 1.033 86 Y CB 2.464 40.975 38.460 0.084 0.000 1.259 86 Y HN -0.413 nan 8.280 nan 0.000 0.461 87 T N 2.238 116.953 114.554 0.267 0.000 2.890 87 T HA 0.135 4.478 4.350 -0.011 0.000 0.295 87 T C -1.526 173.266 174.700 0.153 0.000 0.993 87 T CA -0.771 61.456 62.100 0.211 0.000 0.979 87 T CB 0.718 69.681 68.868 0.157 0.000 0.967 87 T HN 0.505 nan 8.240 nan 0.000 0.441 88 D N 3.575 124.075 120.400 0.167 0.000 2.396 88 D HA 0.344 4.977 4.640 -0.011 0.000 0.225 88 D C -0.796 175.513 176.300 0.015 0.000 1.121 88 D CA -0.443 53.619 54.000 0.103 0.000 0.853 88 D CB 0.573 41.453 40.800 0.134 0.000 1.043 88 D HN 0.316 nan 8.370 nan 0.000 0.500 89 I N 2.625 123.137 120.570 -0.097 0.000 2.530 89 I HA 0.273 4.437 4.170 -0.011 0.000 0.297 89 I C -0.645 175.403 176.117 -0.114 0.000 1.011 89 I CA -0.701 60.465 61.300 -0.223 0.000 1.107 89 I CB 1.701 39.466 38.000 -0.392 0.000 1.285 89 I HN 0.124 nan 8.210 nan 0.000 0.436 90 E N 5.515 125.663 120.200 -0.086 0.000 2.360 90 E HA 0.092 4.435 4.350 -0.011 0.000 0.269 90 E C 0.637 177.188 176.600 -0.081 0.000 1.022 90 E CA -0.130 56.244 56.400 -0.042 0.000 0.887 90 E CB 0.575 30.264 29.700 -0.018 0.000 0.990 90 E HN 0.619 nan 8.360 nan 0.000 0.426 91 L N 2.825 124.016 121.223 -0.052 0.000 2.191 91 L HA -0.184 4.149 4.340 -0.011 0.000 0.212 91 L C 1.632 178.448 176.870 -0.090 0.000 1.103 91 L CA 2.043 56.823 54.840 -0.100 0.000 0.769 91 L CB -0.630 41.406 42.059 -0.038 0.000 0.908 91 L HN 0.624 nan 8.230 nan 0.000 0.438 92 S N -2.636 113.048 115.700 -0.027 0.000 2.474 92 S HA -0.011 4.452 4.470 -0.011 0.000 0.235 92 S C 1.311 175.887 174.600 -0.040 0.000 0.997 92 S CA 0.708 58.899 58.200 -0.014 0.000 0.949 92 S CB -0.651 62.559 63.200 0.016 0.000 0.766 92 S HN 0.407 nan 8.310 nan 0.000 0.517 93 S N 2.636 118.295 115.700 -0.069 0.000 3.983 93 S HA 0.305 4.768 4.470 -0.011 0.000 0.194 93 S C 1.116 175.648 174.600 -0.113 0.000 1.464 93 S CA -0.690 57.467 58.200 -0.071 0.000 1.021 93 S CB -0.005 63.150 63.200 -0.075 0.000 1.424 93 S HN 0.341 nan 8.310 nan 0.000 0.473 94 R N 1.217 121.655 120.500 -0.102 0.000 2.139 94 R HA -0.105 4.228 4.340 -0.011 0.000 0.243 94 R C 2.257 178.511 176.300 -0.077 0.000 1.145 94 R CA 1.262 57.287 56.100 -0.126 0.000 0.976 94 R CB -1.064 29.206 30.300 -0.050 0.000 0.866 94 R HN 0.584 nan 8.270 nan 0.000 0.449 95 G N 0.335 109.111 108.800 -0.040 0.000 2.509 95 G HA2 -0.132 3.821 3.960 -0.011 0.000 0.218 95 G HA3 -0.132 3.821 3.960 -0.011 0.000 0.218 95 G C 1.384 176.275 174.900 -0.016 0.000 1.124 95 G CA 0.212 45.305 45.100 -0.012 0.000 0.776 95 G HN 0.243 nan 8.290 nan 0.000 0.547 96 L N -0.545 120.645 121.223 -0.055 0.000 2.672 96 L HA 0.335 4.668 4.340 -0.011 0.000 0.236 96 L C 2.419 179.240 176.870 -0.082 0.000 1.092 96 L CA -0.203 54.599 54.840 -0.063 0.000 0.887 96 L CB 0.022 42.020 42.059 -0.103 0.000 1.168 96 L HN 0.104 nan 8.230 nan 0.000 0.502 97 L N -0.374 120.772 121.223 -0.128 0.000 1.971 97 L HA -0.249 4.084 4.340 -0.011 0.000 0.215 97 L C 2.548 179.452 176.870 0.057 0.000 1.072 97 L CA 1.427 56.186 54.840 -0.135 0.000 0.758 97 L CB -0.738 41.057 42.059 -0.441 0.000 0.889 97 L HN 0.067 nan 8.230 nan 0.000 0.433 98 V N -0.110 119.873 119.914 0.116 0.000 2.287 98 V HA -0.351 3.762 4.120 -0.011 0.000 0.248 98 V C 2.571 178.772 176.094 0.179 0.000 1.053 98 V CA 2.128 64.545 62.300 0.195 0.000 1.027 98 V CB -0.648 31.270 31.823 0.160 0.000 0.646 98 V HN 0.452 nan 8.190 nan 0.000 0.447 99 K N -0.209 120.251 120.400 0.101 0.000 1.969 99 K HA -0.229 4.084 4.320 -0.011 0.000 0.216 99 K C 2.092 178.733 176.600 0.068 0.000 1.048 99 K CA 1.951 58.283 56.287 0.074 0.000 0.948 99 K CB -0.370 32.158 32.500 0.047 0.000 0.726 99 K HN 0.256 nan 8.250 nan 0.000 0.442 100 L N 0.676 121.922 121.223 0.038 0.000 2.189 100 L HA -0.198 4.135 4.340 -0.011 0.000 0.214 100 L C 2.329 179.232 176.870 0.054 0.000 1.097 100 L CA 1.499 56.349 54.840 0.017 0.000 0.764 100 L CB -0.865 41.147 42.059 -0.078 0.000 0.900 100 L HN 0.358 nan 8.230 nan 0.000 0.436 101 Y N 0.414 120.720 120.300 0.010 0.000 2.163 101 Y HA -0.205 4.338 4.550 -0.012 0.000 0.288 101 Y C 2.443 178.364 175.900 0.034 0.000 1.136 101 Y CA 1.596 59.717 58.100 0.035 0.000 1.147 101 Y CB -0.242 38.259 38.460 0.069 0.000 0.987 101 Y HN 0.242 nan 8.280 nan 0.000 0.509 102 N N 0.504 119.154 118.700 -0.083 0.000 2.084 102 N HA -0.174 4.560 4.740 -0.011 0.000 0.190 102 N C 1.803 177.223 175.510 -0.151 0.000 1.030 102 N CA 1.840 54.796 53.050 -0.157 0.000 0.849 102 N CB -0.413 38.081 38.487 0.011 0.000 1.012 102 N HN 0.363 nan 8.380 nan 0.000 0.423 103 I N 1.330 121.857 120.570 -0.071 0.000 2.076 103 I HA -0.287 3.876 4.170 -0.011 0.000 0.237 103 I C 2.611 178.681 176.117 -0.079 0.000 1.059 103 I CA 1.666 62.937 61.300 -0.048 0.000 1.317 103 I CB -1.114 36.885 38.000 -0.001 0.000 1.037 103 I HN 0.275 nan 8.210 nan 0.000 0.398 104 T N -1.429 113.075 114.554 -0.084 0.000 2.849 104 T HA -0.240 4.103 4.350 -0.011 0.000 0.270 104 T C 1.994 176.605 174.700 -0.149 0.000 1.066 104 T CA 1.243 63.292 62.100 -0.085 0.000 1.130 104 T CB -0.352 68.488 68.868 -0.047 0.000 0.864 104 T HN 0.242 nan 8.240 nan 0.000 0.481 105 K N 1.085 121.323 120.400 -0.269 0.000 2.001 105 K HA -0.111 4.202 4.320 -0.011 0.000 0.208 105 K C 2.441 178.943 176.600 -0.163 0.000 1.048 105 K CA 1.727 57.829 56.287 -0.308 0.000 0.932 105 K CB -0.197 31.978 32.500 -0.542 0.000 0.715 105 K HN 0.606 nan 8.250 nan 0.000 0.437 106 E N 0.007 120.129 120.200 -0.130 0.000 2.058 106 E HA -0.163 4.180 4.350 -0.011 0.000 0.194 106 E C 1.392 177.956 176.600 -0.062 0.000 0.997 106 E CA 1.167 57.521 56.400 -0.077 0.000 0.801 106 E CB -0.105 29.561 29.700 -0.057 0.000 0.746 106 E HN 0.263 nan 8.360 nan 0.000 0.450 107 A N 0.811 123.594 122.820 -0.062 0.000 2.310 107 A HA 0.303 4.616 4.320 -0.011 0.000 0.230 107 A C 1.425 178.975 177.584 -0.056 0.000 1.294 107 A CA 0.493 52.500 52.037 -0.050 0.000 0.898 107 A CB -0.843 18.133 19.000 -0.040 0.000 0.917 107 A HN 0.301 nan 8.150 nan 0.000 0.491 108 G N 0.105 108.867 108.800 -0.063 0.000 2.402 108 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.300 108 G HA3 -0.287 3.666 3.960 -0.011 0.000 0.300 108 G C 0.270 175.128 174.900 -0.070 0.000 0.987 108 G CA 0.926 45.990 45.100 -0.060 0.000 0.881 108 G HN 0.453 nan 8.290 nan 0.000 0.512 109 K N -0.485 119.869 120.400 -0.076 0.000 2.210 109 K HA 0.623 4.936 4.320 -0.011 0.000 0.236 109 K C 0.548 177.103 176.600 -0.075 0.000 1.016 109 K CA -0.548 55.685 56.287 -0.090 0.000 0.913 109 K CB 1.068 33.533 32.500 -0.059 0.000 1.141 109 K HN 0.264 nan 8.250 nan 0.000 0.462 110 K N 0.772 121.116 120.400 -0.094 0.000 2.259 110 K HA 0.411 4.725 4.320 -0.011 0.000 0.252 110 K C -0.826 175.858 176.600 0.139 0.000 0.936 110 K CA -1.047 55.255 56.287 0.024 0.000 0.810 110 K CB 1.658 34.177 32.500 0.031 0.000 1.143 110 K HN 0.152 nan 8.250 nan 0.000 0.427 111 L N 3.595 124.919 121.223 0.168 0.000 2.295 111 L HA 0.467 4.800 4.340 -0.011 0.000 0.285 111 L C -0.931 176.040 176.870 0.167 0.000 1.035 111 L CA -0.318 54.620 54.840 0.163 0.000 0.806 111 L CB 1.025 43.179 42.059 0.158 0.000 1.214 111 L HN 0.540 nan 8.230 nan 0.000 0.426 112 I N 6.140 126.793 120.570 0.137 0.000 2.362 112 I HA 0.361 4.524 4.170 -0.011 0.000 0.289 112 I C -0.603 175.536 176.117 0.036 0.000 0.994 112 I CA -0.345 61.011 61.300 0.094 0.000 1.158 112 I CB 1.254 39.314 38.000 0.100 0.000 1.315 112 I HN 0.458 nan 8.210 nan 0.000 0.451 113 I N 6.330 126.902 120.570 0.002 0.000 2.328 113 I HA 0.263 4.426 4.170 -0.011 0.000 0.287 113 I C 0.271 176.370 176.117 -0.031 0.000 1.012 113 I CA -0.151 61.127 61.300 -0.036 0.000 1.195 113 I CB 1.309 39.275 38.000 -0.057 0.000 1.350 113 I HN 0.557 nan 8.210 nan 0.000 0.464 114 S N 5.867 121.564 115.700 -0.004 0.000 2.664 114 S HA 0.678 5.141 4.470 -0.011 0.000 0.304 114 S C -1.053 173.600 174.600 0.089 0.000 1.099 114 S CA -0.697 57.519 58.200 0.027 0.000 1.003 114 S CB 2.220 65.457 63.200 0.062 0.000 1.092 114 S HN 0.533 nan 8.310 nan 0.000 0.525 115 Y N 0.364 120.606 120.300 -0.096 0.000 2.433 115 Y HA 0.598 5.141 4.550 -0.011 0.000 0.337 115 Y C -1.475 174.292 175.900 -0.222 0.000 1.026 115 Y CA -0.559 57.479 58.100 -0.104 0.000 1.037 115 Y CB 1.457 39.828 38.460 -0.149 0.000 1.245 115 Y HN 0.964 nan 8.280 nan 0.000 0.443 116 H N 3.808 122.359 119.070 -0.866 0.000 2.622 116 H HA 0.494 5.043 4.556 -0.011 0.000 0.363 116 H C -1.055 173.619 175.328 -1.091 0.000 1.151 116 H CA -0.921 54.604 56.048 -0.871 0.000 1.184 116 H CB 1.638 30.967 29.762 -0.722 0.000 1.643 116 H HN 0.569 nan 8.280 nan 0.000 0.531 117 N N 3.162 121.392 118.700 -0.783 0.000 2.594 117 N HA 0.047 4.780 4.740 -0.011 0.000 0.280 117 N C -0.800 174.461 175.510 -0.416 0.000 1.156 117 N CA -0.171 52.593 53.050 -0.477 0.000 0.831 117 N CB 0.438 38.790 38.487 -0.225 0.000 1.379 117 N HN 0.431 nan 8.380 nan 0.000 0.536 118 F N 1.289 121.202 119.950 -0.063 0.000 2.780 118 F HA 0.219 4.739 4.527 -0.011 0.000 0.299 118 F C 1.852 177.637 175.800 -0.024 0.000 1.146 118 F CA 0.361 58.342 58.000 -0.032 0.000 1.428 118 F CB 0.514 39.498 39.000 -0.027 0.000 1.115 118 F HN 0.440 nan 8.300 nan 0.000 0.583 119 E N 0.109 120.366 120.200 0.096 0.000 2.099 119 E HA 0.148 4.491 4.350 -0.011 0.000 0.191 119 E C -0.093 176.523 176.600 0.026 0.000 0.962 119 E CA 0.645 57.083 56.400 0.063 0.000 0.826 119 E CB 0.255 29.985 29.700 0.050 0.000 0.788 119 E HN 0.226 nan 8.360 nan 0.000 0.461 120 L N -3.344 117.880 121.223 0.001 0.000 2.892 120 L HA 0.452 4.785 4.340 -0.011 0.000 0.269 120 L C -0.797 176.056 176.870 -0.029 0.000 1.058 120 L CA -1.052 53.780 54.840 -0.013 0.000 0.923 120 L CB 1.348 43.403 42.059 -0.008 0.000 1.518 120 L HN -0.373 nan 8.230 nan 0.000 0.402 121 T N 2.339 116.869 114.554 -0.039 0.000 2.727 121 T HA 0.510 4.853 4.350 -0.011 0.000 0.298 121 T C -2.397 172.274 174.700 -0.048 0.000 0.942 121 T CA -0.671 61.400 62.100 -0.049 0.000 0.997 121 T CB 0.458 69.287 68.868 -0.064 0.000 0.917 121 T HN 0.577 nan 8.240 nan 0.000 0.487 122 P HA 0.181 nan 4.420 nan 0.000 0.271 122 P C -2.531 174.702 177.300 -0.111 0.000 1.233 122 P CA -1.330 61.719 63.100 -0.084 0.000 0.789 122 P CB -0.348 31.275 31.700 -0.127 0.000 0.951 123 P HA -0.037 nan 4.420 nan 0.000 0.269 123 P C 0.709 177.950 177.300 -0.099 0.000 1.211 123 P CA 0.077 63.146 63.100 -0.051 0.000 0.781 123 P CB 0.306 32.035 31.700 0.047 0.000 0.877 124 N N 1.036 119.728 118.700 -0.013 0.000 2.094 124 N HA -0.169 4.564 4.740 -0.011 0.000 0.191 124 N C 1.738 177.255 175.510 0.011 0.000 1.023 124 N CA 1.437 54.483 53.050 -0.008 0.000 0.857 124 N CB -0.797 37.711 38.487 0.036 0.000 1.013 124 N HN 0.695 nan 8.380 nan 0.000 0.426 125 W N 1.457 122.730 121.300 -0.045 0.000 2.374 125 W HA -0.041 4.613 4.660 -0.010 0.000 0.288 125 W C 1.084 177.560 176.519 -0.071 0.000 1.218 125 W CA 0.447 57.764 57.345 -0.047 0.000 1.245 125 W CB -0.529 28.909 29.460 -0.037 0.000 1.126 125 W HN -0.079 nan 8.180 nan 0.000 0.545 126 I N 1.501 121.502 120.570 -0.949 0.000 2.286 126 I HA -0.255 3.908 4.170 -0.011 0.000 0.245 126 I C 2.635 178.398 176.117 -0.591 0.000 1.104 126 I CA 1.205 61.865 61.300 -1.067 0.000 1.397 126 I CB -1.206 36.247 38.000 -0.913 0.000 1.072 126 I HN -0.021 nan 8.210 nan 0.000 0.417 127 I N 0.728 121.067 120.570 -0.385 0.000 2.163 127 I HA -0.321 3.842 4.170 -0.011 0.000 0.243 127 I C 2.855 178.856 176.117 -0.193 0.000 1.085 127 I CA 1.481 62.623 61.300 -0.263 0.000 1.347 127 I CB -0.368 37.535 38.000 -0.162 0.000 1.044 127 I HN 0.188 nan 8.210 nan 0.000 0.408 128 R N 0.126 120.554 120.500 -0.120 0.000 2.066 128 R HA -0.204 4.129 4.340 -0.011 0.000 0.232 128 R C 2.283 178.557 176.300 -0.043 0.000 1.131 128 R CA 1.459 57.539 56.100 -0.033 0.000 0.955 128 R CB -0.344 29.980 30.300 0.041 0.000 0.851 128 R HN 0.231 nan 8.270 nan 0.000 0.432 129 E N 0.813 120.960 120.200 -0.089 0.000 2.058 129 E HA -0.151 4.192 4.350 -0.011 0.000 0.194 129 E C 1.880 178.396 176.600 -0.140 0.000 0.997 129 E CA 1.297 57.651 56.400 -0.077 0.000 0.801 129 E CB -0.234 29.360 29.700 -0.177 0.000 0.746 129 E HN 0.031 nan 8.360 nan 0.000 0.450 130 V N 0.584 120.334 119.914 -0.273 0.000 2.332 130 V HA -0.268 3.845 4.120 -0.011 0.000 0.248 130 V C 2.467 178.452 176.094 -0.182 0.000 1.055 130 V CA 1.848 63.983 62.300 -0.275 0.000 1.038 130 V CB -0.485 31.080 31.823 -0.430 0.000 0.651 130 V HN 0.299 nan 8.190 nan 0.000 0.450 131 L N -0.760 120.366 121.223 -0.161 0.000 2.056 131 L HA -0.160 4.173 4.340 -0.011 0.000 0.207 131 L C 2.764 179.572 176.870 -0.104 0.000 1.078 131 L CA 1.646 56.381 54.840 -0.175 0.000 0.749 131 L CB -0.667 41.364 42.059 -0.047 0.000 0.901 131 L HN 0.226 nan 8.230 nan 0.000 0.433 132 R N -0.102 120.426 120.500 0.047 0.000 2.073 132 R HA -0.135 4.198 4.340 -0.011 0.000 0.234 132 R C 2.241 178.597 176.300 0.094 0.000 1.134 132 R CA 1.167 57.353 56.100 0.143 0.000 0.952 132 R CB -0.332 30.029 30.300 0.102 0.000 0.850 132 R HN 0.394 nan 8.270 nan 0.000 0.433 133 E N 0.121 120.351 120.200 0.050 0.000 2.085 133 E HA -0.157 4.186 4.350 -0.011 0.000 0.194 133 E C 2.152 178.848 176.600 0.161 0.000 0.994 133 E CA 1.497 57.972 56.400 0.124 0.000 0.801 133 E CB -0.405 29.365 29.700 0.116 0.000 0.743 133 E HN 0.502 nan 8.360 nan 0.000 0.453 134 G N 0.643 109.433 108.800 -0.017 0.000 2.476 134 G HA2 -0.279 3.674 3.960 -0.011 0.000 0.218 134 G HA3 -0.279 3.674 3.960 -0.011 0.000 0.218 134 G C 1.338 176.208 174.900 -0.049 0.000 1.164 134 G CA 1.044 46.085 45.100 -0.098 0.000 0.768 134 G HN 0.213 nan 8.290 nan 0.000 0.560 135 Y N 0.679 121.006 120.300 0.045 0.000 2.163 135 Y HA 0.026 4.570 4.550 -0.011 0.000 0.288 135 Y C 3.042 178.925 175.900 -0.028 0.000 1.136 135 Y CA 1.051 59.160 58.100 0.015 0.000 1.147 135 Y CB -0.478 37.983 38.460 0.002 0.000 0.987 135 Y HN 0.051 nan 8.280 nan 0.000 0.509 136 R N -1.128 119.433 120.500 0.102 0.000 2.159 136 R HA -0.201 4.132 4.340 -0.011 0.000 0.237 136 R C 0.996 177.143 176.300 -0.256 0.000 1.131 136 R CA 1.493 57.536 56.100 -0.096 0.000 0.982 136 R CB -0.476 29.725 30.300 -0.166 0.000 0.868 136 R HN 0.378 nan 8.270 nan 0.000 0.453 137 Y N -0.457 119.785 120.300 -0.097 0.000 2.493 137 Y HA 0.193 4.737 4.550 -0.011 0.000 0.275 137 Y C 1.406 177.120 175.900 -0.309 0.000 1.183 137 Y CA 0.383 58.368 58.100 -0.192 0.000 1.258 137 Y CB 0.681 39.072 38.460 -0.114 0.000 1.108 137 Y HN 0.235 nan 8.280 nan 0.000 0.521 138 G N 0.028 108.764 108.800 -0.107 0.000 2.153 138 G HA2 -0.228 3.725 3.960 -0.011 0.000 0.252 138 G HA3 -0.228 3.725 3.960 -0.011 0.000 0.252 138 G C 0.597 175.608 174.900 0.185 0.000 0.994 138 G CA 0.161 45.235 45.100 -0.043 0.000 0.698 138 G HN 0.728 nan 8.290 nan 0.000 0.521 139 G N -1.246 107.644 108.800 0.151 0.000 2.820 139 G HA2 0.681 4.634 3.960 -0.011 0.000 0.291 139 G HA3 0.681 4.634 3.960 -0.011 0.000 0.291 139 G C -0.195 174.765 174.900 0.099 0.000 1.323 139 G CA -1.174 44.015 45.100 0.148 0.000 1.055 139 G HN 0.555 nan 8.290 nan 0.000 0.520 140 I N 2.808 123.429 120.570 0.085 0.000 2.287 140 I HA 0.223 4.387 4.170 -0.011 0.000 0.290 140 I C -1.865 174.215 176.117 -0.063 0.000 1.069 140 I CA -1.777 59.550 61.300 0.046 0.000 1.237 140 I CB 1.658 39.723 38.000 0.107 0.000 1.418 140 I HN 0.198 nan 8.210 nan 0.000 0.481 141 P HA 0.016 nan 4.420 nan 0.000 0.265 141 P C -0.912 176.310 177.300 -0.130 0.000 1.193 141 P CA -0.133 62.822 63.100 -0.242 0.000 0.765 141 P CB 1.049 32.463 31.700 -0.476 0.000 0.823 142 K N 3.798 124.145 120.400 -0.088 0.000 2.471 142 K HA 0.526 4.839 4.320 -0.011 0.000 0.252 142 K C -1.179 175.368 176.600 -0.090 0.000 0.938 142 K CA -0.783 55.466 56.287 -0.064 0.000 0.796 142 K CB 1.174 33.657 32.500 -0.029 0.000 1.161 142 K HN 0.410 nan 8.250 nan 0.000 0.425 143 I N 3.274 123.779 120.570 -0.108 0.000 2.410 143 I HA 0.382 4.546 4.170 -0.011 0.000 0.286 143 I C -0.730 175.260 176.117 -0.211 0.000 1.009 143 I CA -0.900 60.333 61.300 -0.112 0.000 1.111 143 I CB 1.978 39.927 38.000 -0.084 0.000 1.262 143 I HN 0.694 nan 8.210 nan 0.000 0.443 144 A N 7.320 129.901 122.820 -0.398 0.000 2.360 144 A HA 0.726 5.039 4.320 -0.011 0.000 0.309 144 A C -0.610 176.695 177.584 -0.464 0.000 1.311 144 A CA -0.504 51.227 52.037 -0.511 0.000 0.805 144 A CB 0.847 19.285 19.000 -0.936 0.000 1.144 144 A HN 0.547 nan 8.150 nan 0.000 0.486 145 V N -0.143 119.611 119.914 -0.266 0.000 2.823 145 V HA 0.768 4.881 4.120 -0.011 0.000 0.312 145 V C -0.406 175.604 176.094 -0.141 0.000 1.072 145 V CA -1.239 60.937 62.300 -0.207 0.000 0.937 145 V CB 1.669 33.434 31.823 -0.097 0.000 1.013 145 V HN 0.755 nan 8.190 nan 0.000 0.430 146 K N 3.645 123.978 120.400 -0.112 0.000 2.383 146 K HA 0.643 4.957 4.320 -0.011 0.000 0.286 146 K C 0.076 176.662 176.600 -0.023 0.000 1.051 146 K CA 0.712 56.977 56.287 -0.038 0.000 0.974 146 K CB 0.532 33.036 32.500 0.007 0.000 0.968 146 K HN 1.301 nan 8.250 nan 0.000 0.475 147 A N 4.715 127.534 122.820 -0.001 0.000 2.320 147 A HA 0.255 4.569 4.320 -0.011 0.000 0.287 147 A C -0.233 177.358 177.584 0.012 0.000 1.181 147 A CA -0.577 51.451 52.037 -0.014 0.000 0.831 147 A CB 0.086 19.091 19.000 0.009 0.000 1.102 147 A HN 0.994 nan 8.150 nan 0.000 0.513 148 N N 0.348 118.993 118.700 -0.092 0.000 2.235 148 N HA 0.175 4.908 4.740 -0.011 0.000 0.209 148 N C -0.442 174.756 175.510 -0.520 0.000 1.122 148 N CA 0.549 53.530 53.050 -0.115 0.000 0.845 148 N CB 0.405 38.850 38.487 -0.071 0.000 1.004 148 N HN 0.758 nan 8.380 nan 0.000 0.499 149 S N -2.262 112.945 115.700 -0.823 0.000 2.627 149 S HA 0.167 4.630 4.470 -0.011 0.000 0.268 149 S C -0.308 173.834 174.600 -0.763 0.000 1.130 149 S CA -0.794 56.675 58.200 -1.219 0.000 0.819 149 S CB 0.242 63.112 63.200 -0.550 0.000 1.100 149 S HN -0.060 nan 8.310 nan 0.000 0.465 150 Y N 1.059 121.101 120.300 -0.429 0.000 2.242 150 Y HA 0.023 4.566 4.550 -0.012 0.000 0.291 150 Y C 2.673 178.505 175.900 -0.112 0.000 1.137 150 Y CA 1.772 59.800 58.100 -0.120 0.000 1.181 150 Y CB -0.499 37.952 38.460 -0.015 0.000 0.989 150 Y HN 0.977 nan 8.280 nan 0.000 0.527 151 E N 0.569 120.773 120.200 0.008 0.000 2.160 151 E HA -0.202 4.141 4.350 -0.011 0.000 0.195 151 E C 1.408 177.977 176.600 -0.052 0.000 0.991 151 E CA 1.805 58.192 56.400 -0.021 0.000 0.810 151 E CB -0.313 29.363 29.700 -0.039 0.000 0.742 151 E HN 0.296 nan 8.360 nan 0.000 0.466 152 D N -0.615 119.731 120.400 -0.090 0.000 2.178 152 D HA -0.087 4.546 4.640 -0.011 0.000 0.202 152 D C 1.874 178.129 176.300 -0.074 0.000 0.974 152 D CA 1.081 55.028 54.000 -0.089 0.000 0.841 152 D CB 0.078 40.811 40.800 -0.112 0.000 0.953 152 D HN 0.174 nan 8.370 nan 0.000 0.478 153 V N 1.220 121.106 119.914 -0.048 0.000 2.307 153 V HA -0.184 3.929 4.120 -0.011 0.000 0.245 153 V C 2.551 178.583 176.094 -0.105 0.000 1.045 153 V CA 1.719 63.991 62.300 -0.046 0.000 1.024 153 V CB -0.827 31.019 31.823 0.038 0.000 0.651 153 V HN 0.157 nan 8.190 nan 0.000 0.449 154 A N 0.117 122.892 122.820 -0.075 0.000 1.902 154 A HA -0.261 4.052 4.320 -0.011 0.000 0.217 154 A C 2.402 179.914 177.584 -0.121 0.000 1.181 154 A CA 2.161 54.135 52.037 -0.104 0.000 0.623 154 A CB -0.570 18.407 19.000 -0.038 0.000 0.818 154 A HN 0.489 nan 8.150 nan 0.000 0.443 155 R N -0.813 119.635 120.500 -0.087 0.000 2.073 155 R HA -0.125 4.208 4.340 -0.011 0.000 0.234 155 R C 2.089 178.328 176.300 -0.102 0.000 1.134 155 R CA 1.662 57.717 56.100 -0.076 0.000 0.952 155 R CB -0.445 29.820 30.300 -0.059 0.000 0.850 155 R HN 0.448 nan 8.270 nan 0.000 0.433 156 L N 1.051 122.202 121.223 -0.121 0.000 1.989 156 L HA -0.164 4.169 4.340 -0.011 0.000 0.211 156 L C 1.973 178.734 176.870 -0.180 0.000 1.071 156 L CA 1.753 56.513 54.840 -0.133 0.000 0.749 156 L CB -0.485 41.497 42.059 -0.128 0.000 0.890 156 L HN 0.257 nan 8.230 nan 0.000 0.431 157 L N -1.397 119.642 121.223 -0.307 0.000 2.012 157 L HA -0.292 4.041 4.340 -0.011 0.000 0.210 157 L C 2.609 179.269 176.870 -0.349 0.000 1.073 157 L CA 1.669 56.168 54.840 -0.569 0.000 0.748 157 L CB -0.899 40.417 42.059 -1.238 0.000 0.891 157 L HN 0.415 nan 8.230 nan 0.000 0.431 158 C N -0.485 118.692 119.300 -0.205 0.000 2.453 158 C HA -0.093 4.360 4.460 -0.011 0.000 0.277 158 C C 2.667 177.670 174.990 0.021 0.000 1.262 158 C CA 0.001 59.021 59.018 0.004 0.000 1.718 158 C CB -0.564 27.188 27.740 0.020 0.000 2.031 158 C HN 0.398 nan 8.230 nan 0.000 0.480 159 I N 2.307 122.866 120.570 -0.019 0.000 2.361 159 I HA -0.138 4.025 4.170 -0.011 0.000 0.251 159 I C 2.696 178.817 176.117 0.007 0.000 1.133 159 I CA 1.840 63.137 61.300 -0.004 0.000 1.413 159 I CB -0.693 37.293 38.000 -0.023 0.000 1.073 159 I HN 0.415 nan 8.210 nan 0.000 0.424 160 S N 0.320 116.017 115.700 -0.004 0.000 2.442 160 S HA -0.171 4.292 4.470 -0.011 0.000 0.236 160 S C 2.144 176.786 174.600 0.070 0.000 1.007 160 S CA 0.696 58.908 58.200 0.020 0.000 0.965 160 S CB -0.490 62.711 63.200 0.002 0.000 0.773 160 S HN 0.427 nan 8.310 nan 0.000 0.504 161 R N 0.930 121.485 120.500 0.093 0.000 2.189 161 R HA 0.051 4.384 4.340 -0.011 0.000 0.223 161 R C 2.446 178.783 176.300 0.062 0.000 1.092 161 R CA 1.347 57.507 56.100 0.101 0.000 0.989 161 R CB -0.279 30.099 30.300 0.128 0.000 0.876 161 R HN 0.643 nan 8.270 nan 0.000 0.457 162 Q N -0.044 119.788 119.800 0.053 0.000 2.437 162 Q HA -0.019 4.314 4.340 -0.011 0.000 0.210 162 Q C -0.033 175.994 176.000 0.044 0.000 0.972 162 Q CA 0.594 56.422 55.803 0.040 0.000 0.903 162 Q CB 0.549 29.309 28.738 0.037 0.000 0.967 162 Q HN 0.078 nan 8.270 nan 0.000 0.486 163 V N 1.847 121.800 119.914 0.065 0.000 2.320 163 V HA 0.125 4.238 4.120 -0.011 0.000 0.257 163 V C -0.359 175.794 176.094 0.098 0.000 0.996 163 V CA -0.442 61.913 62.300 0.093 0.000 0.928 163 V CB 0.795 32.711 31.823 0.155 0.000 1.169 163 V HN 0.158 nan 8.190 nan 0.000 0.475 164 E N 2.110 122.317 120.200 0.011 0.000 2.568 164 E HA 0.397 4.741 4.350 -0.011 0.000 0.262 164 E C 0.715 177.246 176.600 -0.116 0.000 0.961 164 E CA 1.229 57.613 56.400 -0.027 0.000 0.945 164 E CB 0.737 30.403 29.700 -0.056 0.000 0.924 164 E HN 0.869 nan 8.360 nan 0.000 0.467 165 G N 2.195 110.976 108.800 -0.033 0.000 2.333 165 G HA2 -0.028 3.926 3.960 -0.011 0.000 0.330 165 G HA3 -0.028 3.926 3.960 -0.011 0.000 0.330 165 G C -1.190 173.806 174.900 0.161 0.000 1.465 165 G CA -0.736 44.340 45.100 -0.039 0.000 0.996 165 G HN 0.602 nan 8.290 nan 0.000 0.655 166 E N 0.362 120.661 120.200 0.166 0.000 2.373 166 E HA 0.570 4.914 4.350 -0.011 0.000 0.267 166 E C 0.167 176.894 176.600 0.213 0.000 1.032 166 E CA -0.138 56.354 56.400 0.154 0.000 0.889 166 E CB 1.162 30.937 29.700 0.125 0.000 0.984 166 E HN 0.760 nan 8.360 nan 0.000 0.425 167 K N 2.223 122.698 120.400 0.125 0.000 2.454 167 K HA 0.424 4.737 4.320 -0.011 0.000 0.279 167 K C -1.318 175.310 176.600 0.047 0.000 1.020 167 K CA -0.886 55.441 56.287 0.066 0.000 0.850 167 K CB 0.873 33.401 32.500 0.045 0.000 1.529 167 K HN 0.585 nan 8.250 nan 0.000 0.390 168 I N 1.706 122.289 120.570 0.022 0.000 2.439 168 I HA 0.350 4.513 4.170 -0.011 0.000 0.285 168 I C -0.896 175.232 176.117 0.018 0.000 1.021 168 I CA -0.894 60.432 61.300 0.043 0.000 1.091 168 I CB 1.686 39.730 38.000 0.074 0.000 1.242 168 I HN 0.316 nan 8.210 nan 0.000 0.439 169 L N 6.981 128.222 121.223 0.030 0.000 2.313 169 L HA 0.601 4.934 4.340 -0.011 0.000 0.283 169 L C -0.799 176.067 176.870 -0.007 0.000 1.013 169 L CA -0.662 54.172 54.840 -0.009 0.000 0.816 169 L CB 1.807 43.859 42.059 -0.013 0.000 1.236 169 L HN 0.394 nan 8.230 nan 0.000 0.419 170 I N 2.243 122.777 120.570 -0.058 0.000 2.468 170 I HA 0.186 4.349 4.170 -0.011 0.000 0.285 170 I C -0.181 175.881 176.117 -0.093 0.000 1.039 170 I CA -0.143 61.120 61.300 -0.063 0.000 1.074 170 I CB 1.833 39.771 38.000 -0.104 0.000 1.228 170 I HN 0.460 nan 8.210 nan 0.000 0.436 171 S N 7.688 123.353 115.700 -0.058 0.000 2.423 171 S HA 0.564 5.027 4.470 -0.011 0.000 0.317 171 S C 0.130 174.710 174.600 -0.033 0.000 1.065 171 S CA -0.570 57.597 58.200 -0.055 0.000 1.111 171 S CB 0.213 63.391 63.200 -0.037 0.000 0.968 171 S HN 0.457 nan 8.310 nan 0.000 0.474 172 M N 3.557 123.126 119.600 -0.051 0.000 2.202 172 M HA 0.481 4.955 4.480 -0.011 0.000 0.316 172 M C 1.035 177.342 176.300 0.012 0.000 1.138 172 M CA 0.443 55.730 55.300 -0.022 0.000 1.151 172 M CB 0.315 32.898 32.600 -0.029 0.000 1.422 172 M HN 0.900 nan 8.290 nan 0.000 0.471 173 G N 0.919 109.728 108.800 0.016 0.000 2.712 173 G HA2 -0.164 3.789 3.960 -0.011 0.000 0.683 173 G HA3 -0.164 3.789 3.960 -0.011 0.000 0.683 173 G C -0.223 174.667 174.900 -0.016 0.000 1.320 173 G CA -0.407 44.698 45.100 0.009 0.000 0.847 173 G HN 0.773 nan 8.290 nan 0.000 0.553 174 D N -0.854 119.498 120.400 -0.081 0.000 2.219 174 D HA -0.045 4.588 4.640 -0.011 0.000 0.205 174 D C 2.060 178.299 176.300 -0.102 0.000 0.970 174 D CA 1.436 55.366 54.000 -0.117 0.000 0.851 174 D CB 0.017 40.697 40.800 -0.199 0.000 0.943 174 D HN 0.427 nan 8.370 nan 0.000 0.488 175 Y N 0.778 121.012 120.300 -0.109 0.000 2.224 175 Y HA -0.029 4.514 4.550 -0.011 0.000 0.289 175 Y C 2.544 178.445 175.900 0.001 0.000 1.146 175 Y CA 1.271 59.245 58.100 -0.211 0.000 1.182 175 Y CB -0.474 37.777 38.460 -0.348 0.000 0.983 175 Y HN -0.034 nan 8.280 nan 0.000 0.524 176 G N -0.929 107.957 108.800 0.145 0.000 3.088 176 G HA2 -0.076 3.877 3.960 -0.011 0.000 0.212 176 G HA3 -0.076 3.877 3.960 -0.011 0.000 0.212 176 G C 1.589 176.532 174.900 0.072 0.000 1.173 176 G CA -0.056 45.102 45.100 0.097 0.000 0.779 176 G HN 0.264 nan 8.290 nan 0.000 0.540 177 K N 0.279 120.724 120.400 0.075 0.000 2.074 177 K HA -0.165 4.148 4.320 -0.011 0.000 0.209 177 K C 2.211 178.842 176.600 0.051 0.000 1.048 177 K CA 1.246 57.563 56.287 0.050 0.000 0.926 177 K CB -0.172 32.352 32.500 0.041 0.000 0.713 177 K HN 0.274 nan 8.250 nan 0.000 0.444 178 I N 1.567 122.178 120.570 0.068 0.000 2.335 178 I HA -0.272 3.891 4.170 -0.011 0.000 0.251 178 I C 2.036 178.175 176.117 0.038 0.000 1.129 178 I CA 1.841 63.165 61.300 0.040 0.000 1.402 178 I CB -0.421 37.602 38.000 0.039 0.000 1.069 178 I HN 0.311 nan 8.210 nan 0.000 0.424 179 S N 0.367 116.090 115.700 0.038 0.000 2.419 179 S HA -0.213 4.251 4.470 -0.011 0.000 0.233 179 S C 2.164 176.799 174.600 0.059 0.000 1.016 179 S CA 0.941 59.157 58.200 0.027 0.000 0.974 179 S CB -0.724 62.471 63.200 -0.008 0.000 0.786 179 S HN 0.557 nan 8.310 nan 0.000 0.492 180 R N -0.034 120.500 120.500 0.057 0.000 2.193 180 R HA 0.120 4.453 4.340 -0.011 0.000 0.229 180 R C 2.127 178.483 176.300 0.093 0.000 1.110 180 R CA 1.251 57.394 56.100 0.073 0.000 0.988 180 R CB -0.346 29.989 30.300 0.059 0.000 0.871 180 R HN 0.465 nan 8.270 nan 0.000 0.458 181 L N -0.987 120.290 121.223 0.091 0.000 2.349 181 L HA 0.295 4.628 4.340 -0.011 0.000 0.200 181 L C 1.945 178.963 176.870 0.247 0.000 1.064 181 L CA 1.241 56.156 54.840 0.125 0.000 0.821 181 L CB -0.224 41.831 42.059 -0.006 0.000 1.027 181 L HN -0.035 nan 8.230 nan 0.000 0.476 182 A N -0.327 122.600 122.820 0.177 0.000 2.067 182 A HA 0.145 4.458 4.320 -0.011 0.000 0.217 182 A C 2.186 179.991 177.584 0.369 0.000 1.156 182 A CA 0.848 53.055 52.037 0.283 0.000 0.683 182 A CB -1.384 17.736 19.000 0.200 0.000 0.808 182 A HN 0.505 nan 8.150 nan 0.000 0.455 183 G N -1.028 107.927 108.800 0.259 0.000 2.517 183 G HA2 -0.356 3.597 3.960 -0.011 0.000 0.222 183 G HA3 -0.356 3.597 3.960 -0.011 0.000 0.222 183 G C 1.407 176.470 174.900 0.271 0.000 1.109 183 G CA 1.354 46.601 45.100 0.245 0.000 0.746 183 G HN 0.599 nan 8.290 nan 0.000 0.576 184 Y N 1.864 122.194 120.300 0.051 0.000 2.165 184 Y HA -0.206 4.337 4.550 -0.011 0.000 0.286 184 Y C 2.770 178.572 175.900 -0.163 0.000 1.155 184 Y CA 1.804 59.817 58.100 -0.145 0.000 1.164 184 Y CB -0.397 37.765 38.460 -0.497 0.000 0.978 184 Y HN 0.177 nan 8.280 nan 0.000 0.513 185 V N -2.942 116.832 119.914 -0.233 0.000 3.444 185 V HA -0.069 4.045 4.120 -0.011 0.000 0.271 185 V C 1.106 176.886 176.094 -0.524 0.000 1.188 185 V CA 1.183 63.220 62.300 -0.439 0.000 1.168 185 V CB -1.426 30.201 31.823 -0.325 0.000 0.810 185 V HN 0.251 nan 8.190 nan 0.000 0.500 186 F N 1.551 121.418 119.950 -0.138 0.000 2.639 186 F HA 0.675 5.195 4.527 -0.012 0.000 0.302 186 F C 1.853 177.598 175.800 -0.091 0.000 1.097 186 F CA 0.374 58.323 58.000 -0.086 0.000 1.294 186 F CB 0.604 39.581 39.000 -0.038 0.000 1.027 186 F HN 0.339 nan 8.300 nan 0.000 0.550 187 G N 0.000 108.770 108.800 -0.051 0.000 2.176 187 G HA2 -0.265 3.688 3.960 -0.011 0.000 0.232 187 G HA3 -0.265 3.688 3.960 -0.011 0.000 0.232 187 G C 0.366 175.276 174.900 0.017 0.000 0.986 187 G CA 0.130 45.201 45.100 -0.047 0.000 0.643 187 G HN 0.285 nan 8.290 nan 0.000 0.522 188 S N 0.519 116.254 115.700 0.058 0.000 2.430 188 S HA 0.408 4.871 4.470 -0.011 0.000 0.282 188 S C 1.855 176.529 174.600 0.122 0.000 1.186 188 S CA 0.301 58.556 58.200 0.090 0.000 1.060 188 S CB 0.957 64.222 63.200 0.109 0.000 0.966 188 S HN 1.426 nan 8.310 nan 0.000 0.501 189 V N 4.402 124.368 119.914 0.088 0.000 2.951 189 V HA 0.393 4.506 4.120 -0.011 0.000 0.255 189 V C 0.493 176.596 176.094 0.014 0.000 1.088 189 V CA 0.782 63.136 62.300 0.090 0.000 1.109 189 V CB -0.628 31.237 31.823 0.069 0.000 0.724 189 V HN 0.744 nan 8.190 nan 0.000 0.471 190 I N 0.321 120.865 120.570 -0.044 0.000 2.533 190 I HA 0.508 4.671 4.170 -0.011 0.000 0.290 190 I C -0.405 175.598 176.117 -0.189 0.000 1.056 190 I CA -0.178 61.011 61.300 -0.186 0.000 1.057 190 I CB 2.195 39.988 38.000 -0.344 0.000 1.240 190 I HN 0.013 nan 8.210 nan 0.000 0.423 191 T N 4.876 119.294 114.554 -0.228 0.000 2.856 191 T HA 0.590 4.934 4.350 -0.011 0.000 0.283 191 T C -1.186 173.354 174.700 -0.267 0.000 1.008 191 T CA -0.256 61.775 62.100 -0.115 0.000 0.997 191 T CB 0.618 69.480 68.868 -0.010 0.000 0.992 191 T HN 0.241 nan 8.240 nan 0.000 0.454 192 Y N 1.819 122.110 120.300 -0.015 0.000 2.342 192 Y HA 0.599 5.141 4.550 -0.013 0.000 0.334 192 Y C 0.539 176.427 175.900 -0.020 0.000 1.067 192 Y CA -0.655 57.436 58.100 -0.015 0.000 1.128 192 Y CB 1.142 39.596 38.460 -0.010 0.000 1.200 192 Y HN 0.627 nan 8.280 nan 0.000 0.464 193 C N 1.249 120.607 119.300 0.098 0.000 2.889 193 C HA 0.664 5.117 4.460 -0.011 0.000 0.307 193 C C -0.162 174.850 174.990 0.037 0.000 1.251 193 C CA -1.262 57.782 59.018 0.044 0.000 1.593 193 C CB 1.573 29.323 27.740 0.017 0.000 2.104 193 C HN 0.922 nan 8.230 nan 0.000 0.476 194 S N 1.136 116.835 115.700 -0.002 0.000 2.584 194 S HA 0.392 4.855 4.470 -0.011 0.000 0.273 194 S C 0.683 175.324 174.600 0.067 0.000 1.311 194 S CA -0.487 57.727 58.200 0.023 0.000 1.034 194 S CB 0.664 63.828 63.200 -0.059 0.000 0.939 194 S HN 0.663 nan 8.310 nan 0.000 0.513 195 L N 1.410 122.696 121.223 0.105 0.000 1.955 195 L HA -0.057 4.277 4.340 -0.011 0.000 0.213 195 L C 1.967 178.872 176.870 0.059 0.000 1.072 195 L CA 2.009 56.887 54.840 0.064 0.000 0.755 195 L CB -0.725 41.367 42.059 0.054 0.000 0.888 195 L HN 0.908 nan 8.230 nan 0.000 0.432 196 E N -0.417 119.836 120.200 0.088 0.000 2.720 196 E HA 0.096 4.439 4.350 -0.011 0.000 0.260 196 E C 0.148 176.800 176.600 0.088 0.000 0.967 196 E CA -0.326 56.118 56.400 0.073 0.000 1.055 196 E CB -0.303 29.432 29.700 0.059 0.000 2.411 196 E HN 0.350 nan 8.360 nan 0.000 0.570 197 K N 1.398 121.868 120.400 0.116 0.000 2.355 197 K HA 0.426 4.739 4.320 -0.011 0.000 0.270 197 K C -0.413 176.294 176.600 0.178 0.000 1.003 197 K CA -0.133 56.229 56.287 0.125 0.000 0.957 197 K CB 0.887 33.464 32.500 0.128 0.000 0.939 197 K HN 0.106 nan 8.250 nan 0.000 0.482 198 A N 4.301 127.184 122.820 0.104 0.000 2.316 198 A HA 0.398 4.711 4.320 -0.011 0.000 0.311 198 A C -0.495 177.142 177.584 0.089 0.000 1.339 198 A CA -0.928 51.126 52.037 0.028 0.000 0.960 198 A CB -0.637 18.355 19.000 -0.014 0.000 1.152 198 A HN 0.641 nan 8.150 nan 0.000 0.547 199 F N 1.664 121.623 119.950 0.016 0.000 2.450 199 F HA 0.815 5.342 4.527 0.001 0.000 0.328 199 F C 0.516 176.325 175.800 0.015 0.000 1.068 199 F CA -1.046 56.961 58.000 0.012 0.000 1.007 199 F CB 0.327 39.333 39.000 0.010 0.000 1.251 199 F HN 1.329 nan 8.300 nan 0.000 0.492 200 A N 0.610 123.500 122.820 0.116 0.000 2.648 200 A HA -0.019 4.294 4.320 -0.011 0.000 0.680 200 A C -2.980 174.576 177.584 -0.046 0.000 0.505 200 A CA -0.465 51.582 52.037 0.017 0.000 0.541 200 A CB -2.401 16.596 19.000 -0.005 0.000 3.848 200 A HN 0.714 nan 8.150 nan 0.000 0.550 201 P HA 0.528 nan 4.420 nan 0.000 0.285 201 P C 1.076 178.351 177.300 -0.042 0.000 1.259 201 P CA 1.389 64.468 63.100 -0.035 0.000 0.794 201 P CB 1.260 32.939 31.700 -0.035 0.000 0.940 202 G N 1.486 110.261 108.800 -0.042 0.000 2.213 202 G HA2 -0.229 3.724 3.960 -0.011 0.000 0.226 202 G HA3 -0.229 3.724 3.960 -0.011 0.000 0.226 202 G C 0.249 175.128 174.900 -0.035 0.000 0.992 202 G CA -0.377 44.706 45.100 -0.028 0.000 0.632 202 G HN 0.549 nan 8.290 nan 0.000 0.511 203 Q N 0.089 119.846 119.800 -0.072 0.000 2.340 203 Q HA 0.664 4.997 4.340 -0.011 0.000 0.249 203 Q C 0.160 176.123 176.000 -0.061 0.000 0.957 203 Q CA 0.134 55.877 55.803 -0.101 0.000 0.882 203 Q CB 0.769 29.365 28.738 -0.236 0.000 1.235 203 Q HN 0.484 nan 8.270 nan 0.000 0.439 204 I N 4.079 124.626 120.570 -0.038 0.000 2.465 204 I HA 0.356 4.519 4.170 -0.011 0.000 0.291 204 I C -2.329 173.785 176.117 -0.005 0.000 1.014 204 I CA -2.702 58.592 61.300 -0.010 0.000 1.093 204 I CB 1.997 40.003 38.000 0.010 0.000 1.267 204 I HN 0.404 nan 8.210 nan 0.000 0.431 205 P HA 0.026 nan 4.420 nan 0.000 0.271 205 P C 0.584 177.893 177.300 0.016 0.000 1.216 205 P CA -0.352 62.757 63.100 0.016 0.000 0.771 205 P CB 0.747 32.461 31.700 0.023 0.000 0.864 206 L N 4.499 125.732 121.223 0.016 0.000 1.997 206 L HA -0.245 4.088 4.340 -0.011 0.000 0.216 206 L C 1.963 178.838 176.870 0.008 0.000 1.074 206 L CA 2.104 56.950 54.840 0.009 0.000 0.763 206 L CB -1.352 40.711 42.059 0.006 0.000 0.890 206 L HN 0.462 nan 8.230 nan 0.000 0.434 207 E N -0.841 119.364 120.200 0.009 0.000 2.118 207 E HA -0.266 4.077 4.350 -0.011 0.000 0.195 207 E C 2.065 178.672 176.600 0.010 0.000 0.992 207 E CA 1.519 57.923 56.400 0.007 0.000 0.804 207 E CB -0.079 29.625 29.700 0.007 0.000 0.741 207 E HN 0.697 nan 8.360 nan 0.000 0.458 208 E N -0.223 119.986 120.200 0.015 0.000 2.047 208 E HA -0.213 4.130 4.350 -0.011 0.000 0.191 208 E C 1.947 178.564 176.600 0.028 0.000 0.987 208 E CA 1.304 57.717 56.400 0.021 0.000 0.799 208 E CB -0.073 29.641 29.700 0.024 0.000 0.752 208 E HN 0.195 nan 8.360 nan 0.000 0.449 209 M N 0.432 120.047 119.600 0.026 0.000 2.086 209 M HA -0.153 4.320 4.480 -0.011 0.000 0.261 209 M C 2.074 178.392 176.300 0.029 0.000 1.067 209 M CA 1.320 56.640 55.300 0.033 0.000 1.116 209 M CB -0.225 32.389 32.600 0.022 0.000 1.348 209 M HN -0.034 nan 8.290 nan 0.000 0.407 210 V N 0.292 120.214 119.914 0.014 0.000 2.282 210 V HA -0.294 3.819 4.120 -0.011 0.000 0.249 210 V C 2.412 178.511 176.094 0.009 0.000 1.057 210 V CA 2.351 64.655 62.300 0.007 0.000 1.032 210 V CB -1.012 30.811 31.823 -0.000 0.000 0.645 210 V HN 0.553 nan 8.190 nan 0.000 0.447 211 E N 0.113 120.318 120.200 0.009 0.000 2.106 211 E HA -0.153 4.190 4.350 -0.011 0.000 0.192 211 E C 2.011 178.613 176.600 0.005 0.000 0.984 211 E CA 1.295 57.694 56.400 -0.001 0.000 0.806 211 E CB -0.330 29.369 29.700 -0.002 0.000 0.750 211 E HN 0.581 nan 8.360 nan 0.000 0.458 212 L N -0.046 121.205 121.223 0.046 0.000 2.056 212 L HA -0.082 4.251 4.340 -0.011 0.000 0.207 212 L C 2.802 179.743 176.870 0.118 0.000 1.078 212 L CA 1.440 56.352 54.840 0.121 0.000 0.749 212 L CB -0.438 41.715 42.059 0.157 0.000 0.901 212 L HN 0.123 nan 8.230 nan 0.000 0.433 213 R N 1.025 121.573 120.500 0.081 0.000 2.091 213 R HA -0.238 4.095 4.340 -0.011 0.000 0.238 213 R C 2.382 178.714 176.300 0.054 0.000 1.136 213 R CA 1.949 58.109 56.100 0.100 0.000 0.959 213 R CB -0.150 30.191 30.300 0.068 0.000 0.856 213 R HN 0.256 nan 8.270 nan 0.000 0.437 214 K N 0.640 121.048 120.400 0.012 0.000 2.097 214 K HA -0.181 4.132 4.320 -0.011 0.000 0.205 214 K C 2.041 178.601 176.600 -0.066 0.000 1.050 214 K CA 1.580 57.858 56.287 -0.015 0.000 0.938 214 K CB -0.056 32.431 32.500 -0.021 0.000 0.718 214 K HN 0.083 nan 8.250 nan 0.000 0.442 215 K N -0.569 119.753 120.400 -0.130 0.000 2.076 215 K HA -0.067 4.246 4.320 -0.011 0.000 0.204 215 K C 1.661 178.007 176.600 -0.422 0.000 1.051 215 K CA 1.065 57.172 56.287 -0.299 0.000 0.949 215 K CB -0.010 32.230 32.500 -0.433 0.000 0.726 215 K HN 0.095 nan 8.250 nan 0.000 0.443 216 F N -0.728 119.074 119.950 -0.247 0.000 2.374 216 F HA 0.041 4.560 4.527 -0.012 0.000 0.291 216 F C 0.880 176.447 175.800 -0.388 0.000 1.084 216 F CA 0.466 58.210 58.000 -0.427 0.000 1.413 216 F CB 0.239 38.771 39.000 -0.781 0.000 1.099 216 F HN -0.032 nan 8.300 nan 0.000 0.534 217 Y N -0.579 119.825 120.300 0.173 0.000 2.720 217 Y HA 0.358 4.900 4.550 -0.012 0.000 0.268 217 Y C 0.313 176.238 175.900 0.042 0.000 1.142 217 Y CA -0.985 57.178 58.100 0.104 0.000 1.193 217 Y CB -0.369 38.093 38.460 0.004 0.000 1.176 217 Y HN -0.244 nan 8.280 nan 0.000 0.542 218 R N 2.013 122.588 120.500 0.124 0.000 3.235 218 R HA 0.439 4.772 4.340 -0.011 0.000 0.232 218 R C -1.157 175.189 176.300 0.077 0.000 1.475 218 R CA -0.043 56.104 56.100 0.079 0.000 1.405 218 R CB -0.233 30.084 30.300 0.028 0.000 1.266 218 R HN 0.288 nan 8.270 nan 0.000 0.650 219 L N 0.000 121.289 121.223 0.110 0.000 2.949 219 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 219 L CA 0.000 54.899 54.840 0.099 0.000 0.813 219 L CB 0.000 42.115 42.059 0.094 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502