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 2v9x_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLDFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 R N 3.711 124.214 120.500 0.006 0.000 2.500 2 R HA 0.622 4.962 4.340 0.000 0.000 0.277 2 R C -0.683 175.617 176.300 0.001 0.000 1.026 2 R CA -0.698 55.409 56.100 0.011 0.000 1.058 2 R CB 1.052 31.356 30.300 0.006 0.000 1.078 2 R HN 0.764 nan 8.270 nan 0.000 0.509 3 L N 2.823 124.036 121.223 -0.018 0.000 2.455 3 L HA 0.079 4.419 4.340 0.000 0.000 0.272 3 L C 1.036 177.911 176.870 0.009 0.000 1.174 3 L CA -0.487 54.327 54.840 -0.044 0.000 0.869 3 L CB 0.052 42.012 42.059 -0.165 0.000 1.130 3 L HN 0.725 nan 8.230 nan 0.000 0.474 4 C N 0.600 119.911 119.300 0.018 0.000 2.580 4 C HA 0.169 4.629 4.460 0.000 0.000 0.371 4 C C 1.716 176.729 174.990 0.039 0.000 1.308 4 C CA -0.457 58.579 59.018 0.031 0.000 2.428 4 C CB 0.718 28.477 27.740 0.032 0.000 2.529 4 C HN 0.950 nan 8.230 nan 0.000 0.657 5 D N 1.430 121.855 120.400 0.043 0.000 2.157 5 D HA -0.320 4.320 4.640 0.000 0.000 0.191 5 D C 1.875 178.205 176.300 0.050 0.000 1.004 5 D CA 2.295 56.324 54.000 0.048 0.000 0.854 5 D CB -0.609 40.217 40.800 0.042 0.000 0.936 5 D HN 0.833 nan 8.370 nan 0.000 0.446 6 R N 0.844 121.374 120.500 0.049 0.000 2.091 6 R HA -0.156 4.184 4.340 0.000 0.000 0.238 6 R C 1.539 177.887 176.300 0.080 0.000 1.136 6 R CA 1.957 58.090 56.100 0.056 0.000 0.959 6 R CB -0.369 29.961 30.300 0.050 0.000 0.856 6 R HN 0.071 nan 8.270 nan 0.000 0.437 7 D N 0.186 120.639 120.400 0.089 0.000 2.178 7 D HA -0.091 4.549 4.640 0.000 0.000 0.202 7 D C 1.943 178.328 176.300 0.141 0.000 0.974 7 D CA 1.297 55.388 54.000 0.152 0.000 0.841 7 D CB -0.080 40.801 40.800 0.136 0.000 0.953 7 D HN 0.355 nan 8.370 nan 0.000 0.478 8 I N 1.194 121.782 120.570 0.030 0.000 2.163 8 I HA -0.255 3.915 4.170 0.000 0.000 0.243 8 I C 2.241 178.390 176.117 0.053 0.000 1.085 8 I CA 1.214 62.501 61.300 -0.022 0.000 1.347 8 I CB -0.212 37.797 38.000 0.015 0.000 1.044 8 I HN -0.031 nan 8.210 nan 0.000 0.408 9 E N 0.842 121.083 120.200 0.068 0.000 2.118 9 E HA -0.230 4.121 4.350 0.000 0.000 0.195 9 E C 2.333 178.985 176.600 0.087 0.000 0.992 9 E CA 1.306 57.745 56.400 0.065 0.000 0.804 9 E CB -0.213 29.519 29.700 0.053 0.000 0.741 9 E HN 0.540 nan 8.360 nan 0.000 0.458 10 A N 0.628 123.524 122.820 0.127 0.000 1.902 10 A HA -0.171 4.149 4.320 0.000 0.000 0.217 10 A C 1.645 179.307 177.584 0.131 0.000 1.181 10 A CA 1.116 53.225 52.037 0.120 0.000 0.623 10 A CB -0.866 18.216 19.000 0.136 0.000 0.818 10 A HN 0.315 nan 8.150 nan 0.000 0.443 11 W N 0.058 121.324 121.300 -0.057 0.000 2.363 11 W HA -0.031 4.629 4.660 0.000 0.000 0.296 11 W C 2.067 178.532 176.519 -0.090 0.000 1.212 11 W CA 1.060 58.355 57.345 -0.083 0.000 1.260 11 W CB -0.736 28.647 29.460 -0.128 0.000 1.131 11 W HN 0.227 nan 8.180 nan 0.000 0.530 12 L N -0.347 120.953 121.223 0.127 0.000 2.027 12 L HA -0.217 4.123 4.340 0.000 0.000 0.206 12 L C 2.157 179.042 176.870 0.025 0.000 1.074 12 L CA 1.367 56.234 54.840 0.046 0.000 0.745 12 L CB -0.863 41.211 42.059 0.024 0.000 0.898 12 L HN -0.125 nan 8.230 nan 0.000 0.433 13 D N -0.019 120.396 120.400 0.025 0.000 2.104 13 D HA -0.242 4.398 4.640 0.000 0.000 0.194 13 D C 2.002 178.292 176.300 -0.018 0.000 0.994 13 D CA 1.265 55.267 54.000 0.004 0.000 0.830 13 D CB -0.077 40.727 40.800 0.006 0.000 0.959 13 D HN 0.327 nan 8.370 nan 0.000 0.452 14 E N -0.292 119.885 120.200 -0.039 0.000 2.409 14 E HA -0.031 4.319 4.350 0.000 0.000 0.198 14 E C 1.089 177.647 176.600 -0.070 0.000 1.024 14 E CA 0.758 57.110 56.400 -0.080 0.000 0.861 14 E CB -0.140 29.463 29.700 -0.161 0.000 0.788 14 E HN 0.317 nan 8.360 nan 0.000 0.521 15 G N 0.770 109.548 108.800 -0.037 0.000 2.148 15 G HA2 -0.367 3.593 3.960 0.000 0.000 0.254 15 G HA3 -0.367 3.593 3.960 0.000 0.000 0.254 15 G C 0.886 175.771 174.900 -0.025 0.000 0.981 15 G CA 0.560 45.644 45.100 -0.026 0.000 0.670 15 G HN 0.256 nan 8.290 nan 0.000 0.528 16 R N -1.086 119.391 120.500 -0.037 0.000 2.062 16 R HA 0.101 4.441 4.340 0.000 0.000 0.231 16 R C 1.370 177.728 176.300 0.097 0.000 1.136 16 R CA 1.377 57.466 56.100 -0.017 0.000 0.948 16 R CB -0.173 30.036 30.300 -0.152 0.000 0.845 16 R HN 0.564 nan 8.270 nan 0.000 0.430 17 L N 0.720 122.019 121.223 0.126 0.000 2.325 17 L HA 0.297 4.638 4.340 0.000 0.000 0.278 17 L C -0.556 176.317 176.870 0.005 0.000 1.023 17 L CA -0.375 54.493 54.840 0.047 0.000 0.811 17 L CB 1.998 44.026 42.059 -0.052 0.000 1.249 17 L HN 0.104 nan 8.230 nan 0.000 0.431 18 S N 4.553 120.253 115.700 0.000 0.000 2.548 18 S HA 0.823 5.293 4.470 0.000 0.000 0.286 18 S C -0.790 173.822 174.600 0.020 0.000 1.098 18 S CA -0.713 57.489 58.200 0.004 0.000 0.930 18 S CB 1.271 64.475 63.200 0.007 0.000 1.070 18 S HN 0.562 nan 8.310 nan 0.000 0.480 19 I N 2.489 123.074 120.570 0.025 0.000 2.499 19 I HA 0.446 4.616 4.170 0.000 0.000 0.288 19 I C -1.012 175.126 176.117 0.036 0.000 1.048 19 I CA -0.676 60.654 61.300 0.049 0.000 1.062 19 I CB 1.972 40.012 38.000 0.067 0.000 1.238 19 I HN 0.621 nan 8.210 nan 0.000 0.426 20 N N 7.303 126.025 118.700 0.036 0.000 2.461 20 N HA 0.395 5.135 4.740 0.000 0.000 0.284 20 N C -2.748 172.777 175.510 0.025 0.000 1.049 20 N CA -1.253 51.812 53.050 0.024 0.000 0.889 20 N CB 2.607 41.103 38.487 0.014 0.000 1.365 20 N HN 0.254 nan 8.380 nan 0.000 0.499 21 P HA 0.095 nan 4.420 nan 0.000 0.271 21 P C -0.147 177.169 177.300 0.027 0.000 1.218 21 P CA -0.271 62.842 63.100 0.022 0.000 0.780 21 P CB 1.388 33.100 31.700 0.020 0.000 0.901 22 R N 3.587 124.102 120.500 0.024 0.000 2.401 22 R HA 0.229 4.569 4.340 0.000 0.000 0.299 22 R C -2.007 174.312 176.300 0.031 0.000 1.064 22 R CA -1.250 54.867 56.100 0.028 0.000 1.000 22 R CB -0.489 29.824 30.300 0.022 0.000 0.973 22 R HN 0.356 nan 8.270 nan 0.000 0.438 23 P HA 0.160 nan 4.420 nan 0.000 0.275 23 P C -2.471 174.850 177.300 0.034 0.000 1.228 23 P CA -1.126 61.997 63.100 0.038 0.000 0.786 23 P CB 0.410 32.139 31.700 0.049 0.000 0.927 24 P HA 0.015 nan 4.420 nan 0.000 0.274 24 P C 0.903 178.221 177.300 0.029 0.000 1.246 24 P CA -0.215 62.901 63.100 0.027 0.000 0.795 24 P CB 0.730 32.444 31.700 0.023 0.000 1.006 25 V N 1.140 121.070 119.914 0.027 0.000 2.370 25 V HA -0.263 3.857 4.120 0.000 0.000 0.252 25 V C 2.272 178.382 176.094 0.028 0.000 1.068 25 V CA 2.171 64.488 62.300 0.028 0.000 1.061 25 V CB -1.316 30.521 31.823 0.024 0.000 0.656 25 V HN 0.572 nan 8.190 nan 0.000 0.455 26 E N -0.266 119.949 120.200 0.025 0.000 2.265 26 E HA -0.137 4.214 4.350 0.000 0.000 0.196 26 E C 2.137 178.753 176.600 0.027 0.000 0.996 26 E CA 0.689 57.103 56.400 0.024 0.000 0.832 26 E CB -0.139 29.573 29.700 0.021 0.000 0.756 26 E HN 0.430 nan 8.360 nan 0.000 0.491 27 R N -0.141 120.378 120.500 0.032 0.000 2.334 27 R HA 0.261 4.601 4.340 0.000 0.000 0.216 27 R C -0.017 176.310 176.300 0.045 0.000 0.905 27 R CA 0.097 56.219 56.100 0.037 0.000 1.064 27 R CB 0.495 30.819 30.300 0.039 0.000 1.046 27 R HN 0.189 nan 8.270 nan 0.000 0.508 28 I N 2.545 123.141 120.570 0.045 0.000 2.411 28 I HA 0.177 4.347 4.170 0.000 0.000 0.284 28 I C -0.959 175.185 176.117 0.044 0.000 1.012 28 I CA -0.824 60.508 61.300 0.053 0.000 1.119 28 I CB 1.318 39.352 38.000 0.056 0.000 1.261 28 I HN 0.062 nan 8.210 nan 0.000 0.448 29 N N 3.882 122.607 118.700 0.043 0.000 2.598 29 N HA 0.734 5.474 4.740 0.000 0.000 0.263 29 N C 0.075 175.604 175.510 0.032 0.000 1.254 29 N CA -0.221 52.850 53.050 0.034 0.000 0.863 29 N CB 1.568 40.072 38.487 0.027 0.000 1.586 29 N HN 0.639 nan 8.380 nan 0.000 0.491 30 G N 0.763 109.579 108.800 0.027 0.000 2.675 30 G HA2 -0.151 3.809 3.960 0.000 0.000 0.312 30 G HA3 -0.151 3.809 3.960 0.000 0.000 0.312 30 G C 0.447 175.364 174.900 0.027 0.000 1.186 30 G CA 1.313 46.426 45.100 0.022 0.000 0.965 30 G HN 1.727 nan 8.290 nan 0.000 0.548 31 A N 0.252 123.087 122.820 0.025 0.000 2.609 31 A HA 0.711 5.031 4.320 0.000 0.000 0.286 31 A C 0.642 178.247 177.584 0.036 0.000 1.138 31 A CA 1.594 53.648 52.037 0.029 0.000 0.960 31 A CB 0.094 19.101 19.000 0.012 0.000 1.208 31 A HN 2.141 nan 8.150 nan 0.000 0.541 32 T N -3.124 111.456 114.554 0.043 0.000 2.883 32 T HA 0.653 5.003 4.350 0.000 0.000 0.301 32 T C -1.018 173.726 174.700 0.073 0.000 1.158 32 T CA -0.677 61.446 62.100 0.038 0.000 1.007 32 T CB 1.769 70.642 68.868 0.009 0.000 1.186 32 T HN 0.232 nan 8.240 nan 0.000 0.499 33 V N 1.869 121.836 119.914 0.088 0.000 2.448 33 V HA 0.419 4.539 4.120 0.000 0.000 0.295 33 V C -0.542 175.590 176.094 0.063 0.000 1.025 33 V CA -0.889 61.473 62.300 0.103 0.000 0.859 33 V CB 1.569 33.504 31.823 0.186 0.000 0.988 33 V HN 0.930 nan 8.190 nan 0.000 0.431 34 D N 3.120 123.552 120.400 0.053 0.000 2.350 34 D HA 0.413 5.053 4.640 0.000 0.000 0.249 34 D C 0.008 176.336 176.300 0.047 0.000 1.119 34 D CA 0.230 54.255 54.000 0.042 0.000 0.886 34 D CB 1.991 42.814 40.800 0.037 0.000 1.195 34 D HN 0.500 nan 8.370 nan 0.000 0.437 35 V N 0.111 120.050 119.914 0.042 0.000 2.919 35 V HA 0.676 4.797 4.120 0.000 0.000 0.316 35 V C 0.000 176.121 176.094 0.044 0.000 1.077 35 V CA -1.034 61.291 62.300 0.042 0.000 0.977 35 V CB 2.197 34.041 31.823 0.034 0.000 1.039 35 V HN 0.334 nan 8.190 nan 0.000 0.441 36 R N 1.397 121.922 120.500 0.041 0.000 2.787 36 R HA 0.672 5.012 4.340 0.000 0.000 0.271 36 R C -1.169 175.158 176.300 0.045 0.000 0.993 36 R CA -1.002 55.125 56.100 0.045 0.000 0.993 36 R CB 1.944 32.267 30.300 0.038 0.000 1.155 36 R HN 0.702 nan 8.270 nan 0.000 0.486 37 L N 1.302 122.565 121.223 0.065 0.000 2.367 37 L HA 0.313 4.653 4.340 0.000 0.000 0.275 37 L C 0.464 177.346 176.870 0.020 0.000 1.129 37 L CA 0.586 55.468 54.840 0.070 0.000 0.839 37 L CB 1.139 43.289 42.059 0.152 0.000 1.133 37 L HN 0.761 nan 8.230 nan 0.000 0.453 38 G N 2.785 111.547 108.800 -0.064 0.000 2.494 38 G HA2 0.122 4.082 3.960 0.000 0.000 0.270 38 G HA3 0.122 4.082 3.960 0.000 0.000 0.270 38 G C 0.249 175.082 174.900 -0.112 0.000 1.423 38 G CA 0.201 45.245 45.100 -0.094 0.000 1.055 38 G HN 0.845 nan 8.290 nan 0.000 0.536 39 N N -1.293 117.341 118.700 -0.109 0.000 2.299 39 N HA 0.110 4.850 4.740 0.000 0.000 0.246 39 N C -0.417 175.078 175.510 -0.025 0.000 1.254 39 N CA -0.227 52.838 53.050 0.025 0.000 0.879 39 N CB 0.638 39.191 38.487 0.110 0.000 1.214 39 N HN 0.312 nan 8.380 nan 0.000 0.510 40 K N 0.466 120.663 120.400 -0.339 0.000 2.244 40 K HA 0.485 4.805 4.320 0.000 0.000 0.260 40 K C -1.329 174.904 176.600 -0.611 0.000 0.951 40 K CA -0.441 55.694 56.287 -0.252 0.000 0.826 40 K CB 1.443 33.844 32.500 -0.163 0.000 1.108 40 K HN -0.085 nan 8.250 nan 0.000 0.433 41 F N 0.527 120.441 119.950 -0.060 0.000 2.629 41 F HA 0.586 5.113 4.527 0.000 0.000 0.316 41 F C -0.094 175.669 175.800 -0.061 0.000 1.081 41 F CA -0.968 56.951 58.000 -0.134 0.000 0.954 41 F CB 2.112 40.949 39.000 -0.272 0.000 1.337 41 F HN 0.200 nan 8.300 nan 0.000 0.474 42 R N -0.003 120.560 120.500 0.104 0.000 2.626 42 R HA 0.658 4.998 4.340 0.000 0.000 0.274 42 R C -1.145 175.160 176.300 0.010 0.000 1.031 42 R CA -0.591 55.521 56.100 0.020 0.000 0.898 42 R CB 2.443 32.675 30.300 -0.113 0.000 1.222 42 R HN 0.904 nan 8.270 nan 0.000 0.455 43 T N -1.021 113.530 114.554 -0.006 0.000 2.905 43 T HA 0.645 4.995 4.350 0.000 0.000 0.283 43 T C -0.571 173.973 174.700 -0.261 0.000 1.031 43 T CA -0.609 61.516 62.100 0.040 0.000 1.002 43 T CB 0.969 69.988 68.868 0.252 0.000 1.200 43 T HN 0.206 nan 8.240 nan 0.000 0.560 44 F N 0.043 120.073 119.950 0.134 0.000 2.508 44 F HA 0.601 5.129 4.527 0.000 0.000 0.325 44 F C 0.824 176.676 175.800 0.086 0.000 1.090 44 F CA -1.134 56.924 58.000 0.095 0.000 0.945 44 F CB 1.950 41.007 39.000 0.094 0.000 1.156 44 F HN 0.338 nan 8.300 nan 0.000 0.463 45 R N 1.313 121.933 120.500 0.200 0.000 2.335 45 R HA 0.287 4.628 4.340 0.000 0.000 0.302 45 R C 1.019 177.342 176.300 0.038 0.000 1.147 45 R CA -0.363 55.803 56.100 0.109 0.000 1.111 45 R CB 1.053 31.357 30.300 0.006 0.000 1.122 45 R HN 1.004 nan 8.270 nan 0.000 0.557 46 G N 1.971 110.839 108.800 0.112 0.000 2.443 46 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 46 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 46 G C 1.213 176.131 174.900 0.029 0.000 1.131 46 G CA 0.340 45.488 45.100 0.080 0.000 0.775 46 G HN 0.724 nan 8.290 nan 0.000 0.547 47 H N 0.574 119.685 119.070 0.068 0.000 2.546 47 H HA -0.025 4.531 4.556 0.000 0.000 0.277 47 H C 1.831 177.189 175.328 0.049 0.000 1.004 47 H CA 1.557 57.637 56.048 0.053 0.000 1.231 47 H CB -0.581 29.207 29.762 0.043 0.000 1.382 47 H HN 0.388 nan 8.280 nan 0.000 0.580 48 T N -2.431 111.881 114.554 -0.404 0.000 3.065 48 T HA 0.562 4.912 4.350 0.000 0.000 0.252 48 T C 0.819 175.470 174.700 -0.082 0.000 1.099 48 T CA 0.113 62.070 62.100 -0.238 0.000 1.063 48 T CB 0.255 68.950 68.868 -0.288 0.000 0.948 48 T HN 0.545 nan 8.240 nan 0.000 0.506 49 A N -0.273 122.520 122.820 -0.045 0.000 2.587 49 A HA 0.896 5.217 4.320 0.000 0.000 0.293 49 A C 1.011 178.627 177.584 0.053 0.000 1.087 49 A CA -0.361 51.671 52.037 -0.008 0.000 0.692 49 A CB 0.799 19.772 19.000 -0.046 0.000 1.291 49 A HN 0.256 nan 8.150 nan 0.000 0.407 50 A N 0.344 123.231 122.820 0.113 0.000 1.935 50 A HA 0.573 4.893 4.320 0.000 0.000 0.214 50 A C 0.466 178.250 177.584 0.334 0.000 1.178 50 A CA 1.703 53.873 52.037 0.221 0.000 0.640 50 A CB -0.400 18.785 19.000 0.308 0.000 0.825 50 A HN 1.910 nan 8.150 nan 0.000 0.447 51 F N -3.881 116.080 119.950 0.017 0.000 2.807 51 F HA 0.663 5.190 4.527 0.000 0.000 0.316 51 F C -1.564 174.249 175.800 0.021 0.000 1.162 51 F CA -1.567 56.443 58.000 0.016 0.000 0.910 51 F CB 0.790 39.798 39.000 0.012 0.000 1.314 51 F HN -0.157 nan 8.300 nan 0.000 0.454 52 I N 1.985 122.528 120.570 -0.044 0.000 2.362 52 I HA 0.245 4.415 4.170 0.000 0.000 0.289 52 I C -1.009 175.092 176.117 -0.026 0.000 0.994 52 I CA -0.478 60.731 61.300 -0.151 0.000 1.158 52 I CB 1.368 39.357 38.000 -0.019 0.000 1.315 52 I HN 0.505 nan 8.210 nan 0.000 0.451 53 D N 7.138 127.438 120.400 -0.166 0.000 2.468 53 D HA 0.201 4.841 4.640 0.000 0.000 0.218 53 D C 0.995 177.322 176.300 0.044 0.000 1.155 53 D CA -0.022 54.020 54.000 0.069 0.000 0.924 53 D CB 0.868 41.708 40.800 0.066 0.000 1.029 53 D HN 0.473 nan 8.370 nan 0.000 0.515 54 L N 2.009 123.273 121.223 0.068 0.000 2.042 54 L HA -0.165 4.175 4.340 0.000 0.000 0.210 54 L C 1.707 178.601 176.870 0.039 0.000 1.076 54 L CA 1.145 56.014 54.840 0.048 0.000 0.749 54 L CB -0.307 41.786 42.059 0.056 0.000 0.893 54 L HN 0.364 nan 8.230 nan 0.000 0.432 55 S N -0.928 114.799 115.700 0.045 0.000 2.525 55 S HA 0.384 4.854 4.470 0.000 0.000 0.242 55 S C 0.397 175.019 174.600 0.036 0.000 1.164 55 S CA -0.397 57.824 58.200 0.036 0.000 1.154 55 S CB 0.147 63.368 63.200 0.035 0.000 0.875 55 S HN 0.209 nan 8.310 nan 0.000 0.482 56 G N 1.737 110.558 108.800 0.034 0.000 2.510 56 G HA2 0.592 4.552 3.960 0.000 0.000 0.280 56 G HA3 0.592 4.552 3.960 0.000 0.000 0.280 56 G C -2.894 172.015 174.900 0.015 0.000 1.386 56 G CA -1.930 43.189 45.100 0.031 0.000 1.047 56 G HN 0.360 nan 8.290 nan 0.000 0.527 57 P HA 0.157 nan 4.420 nan 0.000 0.267 57 P C 0.661 177.958 177.300 -0.005 0.000 1.209 57 P CA -0.217 62.885 63.100 0.003 0.000 0.763 57 P CB 1.275 32.978 31.700 0.004 0.000 0.816 58 K N 3.508 123.905 120.400 -0.005 0.000 2.089 58 K HA -0.281 4.039 4.320 0.000 0.000 0.210 58 K C 0.884 177.476 176.600 -0.013 0.000 1.048 58 K CA 2.515 58.797 56.287 -0.008 0.000 0.926 58 K CB -0.264 32.231 32.500 -0.009 0.000 0.714 58 K HN 0.483 nan 8.250 nan 0.000 0.448 59 D N -0.094 120.299 120.400 -0.012 0.000 2.144 59 D HA -0.166 4.474 4.640 0.000 0.000 0.200 59 D C 1.487 177.774 176.300 -0.021 0.000 0.978 59 D CA 1.268 55.259 54.000 -0.014 0.000 0.833 59 D CB -0.251 40.543 40.800 -0.011 0.000 0.961 59 D HN 0.438 nan 8.370 nan 0.000 0.470 60 E N 0.357 120.542 120.200 -0.025 0.000 2.047 60 E HA -0.118 4.232 4.350 0.000 0.000 0.191 60 E C 2.298 178.861 176.600 -0.061 0.000 0.987 60 E CA 0.943 57.317 56.400 -0.043 0.000 0.799 60 E CB 0.001 29.674 29.700 -0.044 0.000 0.752 60 E HN 0.159 nan 8.360 nan 0.000 0.449 61 V N 0.825 120.709 119.914 -0.049 0.000 2.295 61 V HA -0.259 3.861 4.120 0.000 0.000 0.246 61 V C 2.412 178.486 176.094 -0.034 0.000 1.049 61 V CA 1.908 64.179 62.300 -0.048 0.000 1.024 61 V CB -0.516 31.293 31.823 -0.024 0.000 0.648 61 V HN 0.244 nan 8.190 nan 0.000 0.447 62 S N -0.299 115.387 115.700 -0.023 0.000 2.382 62 S HA -0.175 4.295 4.470 0.000 0.000 0.228 62 S C 2.108 176.697 174.600 -0.019 0.000 1.027 62 S CA 1.594 59.785 58.200 -0.015 0.000 0.991 62 S CB -0.305 62.888 63.200 -0.013 0.000 0.823 62 S HN 0.620 nan 8.310 nan 0.000 0.469 63 A N 1.168 123.972 122.820 -0.027 0.000 1.898 63 A HA 0.267 4.587 4.320 0.000 0.000 0.216 63 A C 2.439 180.001 177.584 -0.038 0.000 1.181 63 A CA 1.698 53.718 52.037 -0.029 0.000 0.620 63 A CB -1.315 17.667 19.000 -0.031 0.000 0.819 63 A HN 0.697 nan 8.150 nan 0.000 0.442 64 A N -0.078 122.708 122.820 -0.057 0.000 1.877 64 A HA -0.072 4.249 4.320 0.000 0.000 0.216 64 A C 2.173 179.738 177.584 -0.033 0.000 1.186 64 A CA 1.549 53.544 52.037 -0.070 0.000 0.620 64 A CB -0.686 18.239 19.000 -0.125 0.000 0.822 64 A HN 0.465 nan 8.150 nan 0.000 0.443 65 L N -0.478 120.735 121.223 -0.015 0.000 2.042 65 L HA -0.215 4.126 4.340 0.000 0.000 0.210 65 L C 2.068 178.940 176.870 0.004 0.000 1.076 65 L CA 1.527 56.375 54.840 0.014 0.000 0.749 65 L CB -0.673 41.400 42.059 0.024 0.000 0.893 65 L HN 0.309 nan 8.230 nan 0.000 0.432 66 D N -0.335 120.061 120.400 -0.007 0.000 2.144 66 D HA -0.135 4.505 4.640 0.000 0.000 0.200 66 D C 2.345 178.636 176.300 -0.015 0.000 0.978 66 D CA 0.944 54.939 54.000 -0.010 0.000 0.833 66 D CB -0.078 40.717 40.800 -0.009 0.000 0.961 66 D HN 0.193 nan 8.370 nan 0.000 0.470 67 R N 0.213 120.700 120.500 -0.022 0.000 2.075 67 R HA -0.083 4.257 4.340 0.000 0.000 0.232 67 R C 2.335 178.613 176.300 -0.037 0.000 1.126 67 R CA 1.287 57.367 56.100 -0.035 0.000 0.963 67 R CB -0.140 30.132 30.300 -0.047 0.000 0.858 67 R HN 0.244 nan 8.270 nan 0.000 0.435 68 V N -1.755 118.154 119.914 -0.009 0.000 2.788 68 V HA 0.093 4.213 4.120 0.000 0.000 0.251 68 V C 0.895 177.004 176.094 0.025 0.000 1.068 68 V CA 0.483 62.803 62.300 0.033 0.000 1.090 68 V CB -0.066 31.824 31.823 0.111 0.000 0.710 68 V HN 0.009 nan 8.190 nan 0.000 0.467 69 M N 2.914 122.494 119.600 -0.034 0.000 2.185 69 M HA 0.400 4.880 4.480 0.000 0.000 0.357 69 M C 0.612 176.862 176.300 -0.083 0.000 1.260 69 M CA 0.309 55.529 55.300 -0.135 0.000 1.124 69 M CB 0.789 33.312 32.600 -0.129 0.000 1.600 69 M HN 0.630 nan 8.290 nan 0.000 0.467 70 S N 1.927 117.570 115.700 -0.096 0.000 2.600 70 S HA 0.218 4.688 4.470 0.000 0.000 0.265 70 S C -0.106 174.483 174.600 -0.018 0.000 1.325 70 S CA -0.714 57.473 58.200 -0.022 0.000 1.002 70 S CB 0.607 63.818 63.200 0.018 0.000 0.921 70 S HN 0.600 nan 8.310 nan 0.000 0.554 71 D N 0.943 121.351 120.400 0.013 0.000 2.378 71 D HA 0.117 4.758 4.640 0.000 0.000 0.238 71 D C 0.278 176.599 176.300 0.035 0.000 1.180 71 D CA 0.065 54.078 54.000 0.020 0.000 0.895 71 D CB 0.194 41.013 40.800 0.031 0.000 1.192 71 D HN 0.754 nan 8.370 nan 0.000 0.438 72 E N 0.455 120.674 120.200 0.033 0.000 2.415 72 E HA 0.079 4.429 4.350 0.000 0.000 0.263 72 E C -0.407 176.250 176.600 0.094 0.000 0.995 72 E CA -0.048 56.382 56.400 0.051 0.000 0.915 72 E CB 0.381 30.099 29.700 0.029 0.000 0.951 72 E HN 0.269 nan 8.360 nan 0.000 0.449 73 I N 4.774 125.439 120.570 0.159 0.000 2.331 73 I HA 0.171 4.341 4.170 0.000 0.000 0.292 73 I C -0.691 175.580 176.117 0.256 0.000 0.998 73 I CA -0.656 60.774 61.300 0.216 0.000 1.267 73 I CB 1.497 39.684 38.000 0.311 0.000 1.386 73 I HN 0.230 nan 8.210 nan 0.000 0.476 74 V N 7.524 127.552 119.914 0.191 0.000 2.448 74 V HA 0.412 4.533 4.120 0.000 0.000 0.295 74 V C -0.002 176.198 176.094 0.176 0.000 1.025 74 V CA -0.641 61.766 62.300 0.178 0.000 0.859 74 V CB 1.753 33.639 31.823 0.105 0.000 0.988 74 V HN 0.468 nan 8.190 nan 0.000 0.431 75 L N 4.203 125.555 121.223 0.216 0.000 2.289 75 L HA 0.497 4.837 4.340 0.000 0.000 0.285 75 L C 0.218 177.155 176.870 0.113 0.000 1.049 75 L CA -0.693 54.243 54.840 0.160 0.000 0.804 75 L CB 1.169 43.342 42.059 0.189 0.000 1.195 75 L HN 0.585 nan 8.230 nan 0.000 0.428 76 D N 2.065 122.512 120.400 0.079 0.000 2.349 76 D HA 0.008 4.648 4.640 0.000 0.000 0.239 76 D C 0.299 176.633 176.300 0.056 0.000 1.315 76 D CA -0.173 53.863 54.000 0.059 0.000 0.937 76 D CB 0.564 41.391 40.800 0.046 0.000 1.133 76 D HN 0.482 nan 8.370 nan 0.000 0.489 77 E N -0.558 119.668 120.200 0.044 0.000 2.366 77 E HA 0.273 4.623 4.350 0.000 0.000 0.266 77 E C 0.803 177.422 176.600 0.031 0.000 1.051 77 E CA 0.001 56.424 56.400 0.038 0.000 0.884 77 E CB 1.001 30.720 29.700 0.032 0.000 1.006 77 E HN 0.636 nan 8.360 nan 0.000 0.417 78 G N 2.731 111.546 108.800 0.026 0.000 2.284 78 G HA2 -0.297 3.663 3.960 0.000 0.000 0.247 78 G HA3 -0.297 3.663 3.960 0.000 0.000 0.247 78 G C 0.072 174.979 174.900 0.011 0.000 1.012 78 G CA 0.410 45.522 45.100 0.019 0.000 0.618 78 G HN 0.591 nan 8.290 nan 0.000 0.521 79 E N 0.906 121.114 120.200 0.014 0.000 2.301 79 E HA 0.595 4.945 4.350 0.000 0.000 0.275 79 E C 0.348 176.910 176.600 -0.064 0.000 1.030 79 E CA 0.153 56.550 56.400 -0.006 0.000 0.852 79 E CB 1.373 31.084 29.700 0.017 0.000 1.060 79 E HN 0.643 nan 8.360 nan 0.000 0.401 80 A N 2.833 125.549 122.820 -0.173 0.000 2.340 80 A HA 0.452 4.772 4.320 0.000 0.000 0.331 80 A C -1.201 176.089 177.584 -0.490 0.000 1.140 80 A CA -0.565 51.245 52.037 -0.379 0.000 0.801 80 A CB 0.539 19.145 19.000 -0.655 0.000 1.234 80 A HN 0.611 nan 8.150 nan 0.000 0.469 81 F N 1.967 121.545 119.950 -0.621 0.000 2.411 81 F HA 0.549 5.076 4.527 0.000 0.000 0.355 81 F C -0.970 174.467 175.800 -0.604 0.000 1.117 81 F CA -0.198 57.419 58.000 -0.639 0.000 1.139 81 F CB 0.538 38.918 39.000 -1.033 0.000 1.120 81 F HN 0.516 nan 8.300 nan 0.000 0.493 82 Y N 7.203 127.166 120.300 -0.561 0.000 2.425 82 Y HA 0.353 4.903 4.550 0.000 0.000 0.347 82 Y C -0.382 175.281 175.900 -0.394 0.000 0.976 82 Y CA -0.743 57.114 58.100 -0.404 0.000 1.190 82 Y CB 0.801 39.053 38.460 -0.346 0.000 1.136 82 Y HN 0.448 nan 8.280 nan 0.000 0.517 83 L N 5.730 126.914 121.223 -0.065 0.000 2.268 83 L HA 0.301 4.642 4.340 0.000 0.000 0.289 83 L C -0.282 176.518 176.870 -0.117 0.000 1.064 83 L CA -0.158 54.719 54.840 0.062 0.000 0.824 83 L CB -0.334 41.792 42.059 0.112 0.000 1.202 83 L HN 0.555 nan 8.230 nan 0.000 0.433 84 H N 5.130 124.212 119.070 0.021 0.000 2.505 84 H HA 0.290 4.846 4.556 0.000 0.000 0.351 84 H C -2.190 173.099 175.328 -0.066 0.000 1.151 84 H CA -1.754 54.283 56.048 -0.019 0.000 1.339 84 H CB 0.895 30.645 29.762 -0.019 0.000 1.483 84 H HN 0.413 nan 8.280 nan 0.000 0.558 85 P HA -0.035 nan 4.420 nan 0.000 0.261 85 P C 0.820 178.070 177.300 -0.084 0.000 1.183 85 P CA 1.266 64.322 63.100 -0.074 0.000 0.761 85 P CB 0.264 31.946 31.700 -0.029 0.000 0.785 86 G N 1.553 110.195 108.800 -0.264 0.000 2.175 86 G HA2 -0.176 3.784 3.960 0.000 0.000 0.244 86 G HA3 -0.176 3.784 3.960 0.000 0.000 0.244 86 G C -0.053 174.848 174.900 0.003 0.000 0.982 86 G CA -0.368 44.659 45.100 -0.121 0.000 0.641 86 G HN 0.500 nan 8.290 nan 0.000 0.527 87 E N -0.320 119.840 120.200 -0.065 0.000 2.179 87 E HA 0.616 4.966 4.350 0.000 0.000 0.275 87 E C -0.439 176.280 176.600 0.198 0.000 0.945 87 E CA -0.880 55.595 56.400 0.125 0.000 0.792 87 E CB 2.259 32.066 29.700 0.179 0.000 1.125 87 E HN 0.256 nan 8.360 nan 0.000 0.397 88 L N 2.060 123.476 121.223 0.322 0.000 2.295 88 L HA 0.617 4.957 4.340 0.000 0.000 0.285 88 L C -0.865 176.301 176.870 0.494 0.000 1.035 88 L CA -0.239 54.830 54.840 0.382 0.000 0.806 88 L CB 1.183 43.353 42.059 0.184 0.000 1.214 88 L HN 0.599 nan 8.230 nan 0.000 0.426 89 A N 5.312 128.422 122.820 0.483 0.000 2.498 89 A HA 0.768 5.088 4.320 0.000 0.000 0.298 89 A C -1.444 176.295 177.584 0.259 0.000 1.075 89 A CA -0.710 51.595 52.037 0.447 0.000 0.714 89 A CB 1.190 20.438 19.000 0.414 0.000 1.299 89 A HN 0.662 nan 8.150 nan 0.000 0.407 90 L N 0.907 122.200 121.223 0.115 0.000 2.325 90 L HA 0.760 5.100 4.340 0.000 0.000 0.279 90 L C 0.548 177.299 176.870 -0.199 0.000 1.054 90 L CA -0.274 54.522 54.840 -0.073 0.000 0.804 90 L CB 1.498 43.508 42.059 -0.083 0.000 1.200 90 L HN 0.940 nan 8.230 nan 0.000 0.436 91 A N 2.555 125.125 122.820 -0.417 0.000 2.525 91 A HA 0.888 5.208 4.320 0.000 0.000 0.291 91 A C -1.466 175.825 177.584 -0.489 0.000 1.268 91 A CA -0.551 51.128 52.037 -0.597 0.000 0.712 91 A CB 2.056 20.682 19.000 -0.624 0.000 1.320 91 A HN 0.400 nan 8.150 nan 0.000 0.456 92 V N -0.043 119.593 119.914 -0.463 0.000 3.049 92 V HA 0.667 4.787 4.120 0.000 0.000 0.309 92 V C -0.033 175.936 176.094 -0.207 0.000 1.148 92 V CA 0.204 62.333 62.300 -0.285 0.000 0.990 92 V CB 2.383 34.071 31.823 -0.226 0.000 1.039 92 V HN 1.536 nan 8.190 nan 0.000 0.430 93 T N 3.006 117.485 114.554 -0.125 0.000 2.899 93 T HA 0.296 4.646 4.350 0.000 0.000 0.295 93 T C 0.897 175.571 174.700 -0.043 0.000 1.033 93 T CA 0.049 62.112 62.100 -0.062 0.000 1.084 93 T CB 1.237 70.088 68.868 -0.029 0.000 0.979 93 T HN 0.709 nan 8.240 nan 0.000 0.532 94 L N 0.547 121.759 121.223 -0.019 0.000 2.056 94 L HA 0.200 4.540 4.340 0.000 0.000 0.207 94 L C 0.748 177.622 176.870 0.007 0.000 1.078 94 L CA 1.594 56.429 54.840 -0.007 0.000 0.749 94 L CB -1.132 40.931 42.059 0.008 0.000 0.901 94 L HN 0.758 nan 8.230 nan 0.000 0.433 95 E N 0.027 120.239 120.200 0.020 0.000 2.354 95 E HA 0.227 4.577 4.350 0.000 0.000 0.269 95 E C -0.130 176.500 176.600 0.050 0.000 1.036 95 E CA 0.119 56.541 56.400 0.036 0.000 0.876 95 E CB 0.769 30.499 29.700 0.050 0.000 1.009 95 E HN 0.170 nan 8.360 nan 0.000 0.416 96 S N 1.641 117.372 115.700 0.052 0.000 2.554 96 S HA 0.481 4.951 4.470 0.000 0.000 0.278 96 S C -0.753 173.905 174.600 0.096 0.000 1.242 96 S CA -0.747 57.496 58.200 0.072 0.000 1.051 96 S CB 0.470 63.687 63.200 0.028 0.000 0.986 96 S HN 0.264 nan 8.310 nan 0.000 0.502 97 V N 4.173 124.186 119.914 0.166 0.000 2.540 97 V HA 0.521 4.641 4.120 0.000 0.000 0.302 97 V C -0.212 175.994 176.094 0.187 0.000 1.035 97 V CA -0.701 61.716 62.300 0.196 0.000 0.873 97 V CB 2.072 34.057 31.823 0.270 0.000 0.992 97 V HN 0.918 nan 8.190 nan 0.000 0.428 98 T N 6.136 120.757 114.554 0.112 0.000 2.809 98 T HA 0.645 4.995 4.350 0.000 0.000 0.284 98 T C -0.535 174.227 174.700 0.103 0.000 0.992 98 T CA -0.314 61.829 62.100 0.071 0.000 0.957 98 T CB 0.849 69.719 68.868 0.004 0.000 0.942 98 T HN 0.351 nan 8.240 nan 0.000 0.439 99 L N 5.714 127.022 121.223 0.143 0.000 2.334 99 L HA 0.554 4.894 4.340 0.000 0.000 0.276 99 L C -1.990 174.949 176.870 0.114 0.000 1.014 99 L CA -2.418 52.501 54.840 0.131 0.000 0.815 99 L CB 1.996 44.146 42.059 0.152 0.000 1.268 99 L HN 0.353 nan 8.230 nan 0.000 0.428 100 P HA 0.119 nan 4.420 nan 0.000 0.277 100 P C 0.101 177.471 177.300 0.116 0.000 1.271 100 P CA -0.440 62.729 63.100 0.114 0.000 0.795 100 P CB 1.088 32.874 31.700 0.144 0.000 1.101 101 A N 0.763 123.640 122.820 0.094 0.000 2.125 101 A HA -0.136 4.184 4.320 0.000 0.000 0.219 101 A C 1.133 178.774 177.584 0.095 0.000 1.156 101 A CA 1.670 53.758 52.037 0.085 0.000 0.671 101 A CB -1.151 17.887 19.000 0.063 0.000 0.794 101 A HN 0.656 nan 8.150 nan 0.000 0.459 102 D N -1.756 118.722 120.400 0.129 0.000 2.501 102 D HA 0.355 4.995 4.640 0.000 0.000 0.226 102 D C -0.259 176.144 176.300 0.173 0.000 1.198 102 D CA -0.221 53.868 54.000 0.149 0.000 0.830 102 D CB -0.041 40.858 40.800 0.164 0.000 1.014 102 D HN 0.209 nan 8.370 nan 0.000 0.496 103 L N 0.382 121.685 121.223 0.132 0.000 2.422 103 L HA 0.554 4.894 4.340 0.000 0.000 0.264 103 L C -1.463 175.417 176.870 0.017 0.000 0.984 103 L CA -1.133 53.746 54.840 0.065 0.000 0.819 103 L CB 2.368 44.453 42.059 0.043 0.000 1.330 103 L HN -0.106 nan 8.230 nan 0.000 0.410 104 V N 3.612 123.503 119.914 -0.038 0.000 2.715 104 V HA 0.959 5.079 4.120 0.000 0.000 0.310 104 V C 0.004 175.898 176.094 -0.333 0.000 1.054 104 V CA 0.136 62.301 62.300 -0.225 0.000 0.928 104 V CB 1.811 33.461 31.823 -0.288 0.000 1.007 104 V HN 0.870 nan 8.190 nan 0.000 0.437 105 G N 4.108 112.564 108.800 -0.574 0.000 2.454 105 G HA2 0.668 4.628 3.960 0.000 0.000 0.329 105 G HA3 0.668 4.628 3.960 0.000 0.000 0.329 105 G C -2.013 172.207 174.900 -1.134 0.000 1.177 105 G CA -0.665 44.035 45.100 -0.667 0.000 0.951 105 G HN 0.746 nan 8.290 nan 0.000 0.485 106 W N 0.663 121.688 121.300 -0.459 0.000 2.900 106 W HA 0.469 5.129 4.660 0.000 0.000 0.336 106 W C -0.679 175.644 176.519 -0.326 0.000 1.064 106 W CA -0.825 56.261 57.345 -0.433 0.000 1.237 106 W CB 2.113 31.358 29.460 -0.357 0.000 1.391 106 W HN 0.447 nan 8.180 nan 0.000 0.468 107 L N 5.178 126.372 121.223 -0.048 0.000 2.305 107 L HA 0.510 4.850 4.340 0.000 0.000 0.281 107 L C -0.476 176.497 176.870 0.172 0.000 1.085 107 L CA 0.492 55.334 54.840 0.003 0.000 0.813 107 L CB 0.213 42.235 42.059 -0.062 0.000 1.157 107 L HN 0.320 nan 8.230 nan 0.000 0.436 108 D N 3.241 123.722 120.400 0.134 0.000 2.423 108 D HA 0.515 5.155 4.640 0.000 0.000 0.235 108 D C 0.011 176.390 176.300 0.131 0.000 1.011 108 D CA -0.318 53.780 54.000 0.162 0.000 0.963 108 D CB 1.728 42.583 40.800 0.092 0.000 1.349 108 D HN 0.692 nan 8.370 nan 0.000 0.508 109 G N -0.141 108.726 108.800 0.112 0.000 2.494 109 G HA2 0.442 4.402 3.960 0.000 0.000 0.270 109 G HA3 0.442 4.402 3.960 0.000 0.000 0.270 109 G C -0.309 174.620 174.900 0.048 0.000 1.423 109 G CA -0.510 44.636 45.100 0.077 0.000 1.055 109 G HN 0.274 nan 8.290 nan 0.000 0.536 110 R N -0.801 119.719 120.500 0.033 0.000 2.599 110 R HA 0.373 4.713 4.340 0.000 0.000 0.295 110 R C 0.973 177.277 176.300 0.007 0.000 0.963 110 R CA -0.445 55.666 56.100 0.019 0.000 0.883 110 R CB 1.876 32.187 30.300 0.018 0.000 1.171 110 R HN 0.504 nan 8.270 nan 0.000 0.450 111 S N 1.030 116.732 115.700 0.003 0.000 2.387 111 S HA -0.179 4.291 4.470 0.000 0.000 0.230 111 S C 1.501 176.098 174.600 -0.007 0.000 1.035 111 S CA 2.027 60.225 58.200 -0.003 0.000 1.014 111 S CB 0.039 63.237 63.200 -0.004 0.000 0.836 111 S HN 0.652 nan 8.310 nan 0.000 0.466 112 S N 0.864 116.561 115.700 -0.005 0.000 2.399 112 S HA 0.042 4.512 4.470 0.000 0.000 0.231 112 S C 1.651 176.242 174.600 -0.016 0.000 1.022 112 S CA 1.156 59.351 58.200 -0.009 0.000 0.983 112 S CB -0.270 62.926 63.200 -0.007 0.000 0.803 112 S HN 0.471 nan 8.310 nan 0.000 0.480 113 L N 0.437 121.650 121.223 -0.017 0.000 2.202 113 L HA 0.126 4.466 4.340 0.000 0.000 0.205 113 L C 2.744 179.597 176.870 -0.028 0.000 1.083 113 L CA 0.785 55.608 54.840 -0.029 0.000 0.790 113 L CB -0.679 41.363 42.059 -0.029 0.000 0.942 113 L HN 0.271 nan 8.230 nan 0.000 0.452 114 A N 0.645 123.454 122.820 -0.018 0.000 1.940 114 A HA -0.220 4.100 4.320 0.000 0.000 0.219 114 A C 2.301 179.874 177.584 -0.018 0.000 1.176 114 A CA 1.549 53.576 52.037 -0.017 0.000 0.631 114 A CB -0.520 18.471 19.000 -0.015 0.000 0.814 114 A HN 0.335 nan 8.150 nan 0.000 0.446 115 R N -0.795 119.695 120.500 -0.017 0.000 2.285 115 R HA 0.083 4.423 4.340 0.000 0.000 0.213 115 R C 0.925 177.213 176.300 -0.020 0.000 1.068 115 R CA 0.767 56.857 56.100 -0.016 0.000 1.004 115 R CB -0.266 30.026 30.300 -0.014 0.000 0.873 115 R HN 0.511 nan 8.270 nan 0.000 0.467 116 L N -1.205 120.002 121.223 -0.027 0.000 2.693 116 L HA 0.292 4.632 4.340 0.000 0.000 0.235 116 L C 1.033 177.879 176.870 -0.040 0.000 1.127 116 L CA 0.170 54.990 54.840 -0.034 0.000 0.914 116 L CB 0.778 42.812 42.059 -0.042 0.000 1.193 116 L HN 0.350 nan 8.230 nan 0.000 0.502 117 G N 0.890 109.671 108.800 -0.031 0.000 2.159 117 G HA2 -0.270 3.691 3.960 0.000 0.000 0.227 117 G HA3 -0.270 3.691 3.960 0.000 0.000 0.227 117 G C -0.130 174.751 174.900 -0.031 0.000 0.986 117 G CA -0.201 44.883 45.100 -0.027 0.000 0.651 117 G HN 0.143 nan 8.290 nan 0.000 0.523 118 L N 2.213 123.411 121.223 -0.043 0.000 2.325 118 L HA 0.714 5.054 4.340 0.000 0.000 0.284 118 L C 0.740 177.617 176.870 0.012 0.000 1.089 118 L CA -0.165 54.649 54.840 -0.043 0.000 0.836 118 L CB 0.318 42.314 42.059 -0.104 0.000 1.184 118 L HN 0.240 nan 8.230 nan 0.000 0.444 119 M N 5.553 125.196 119.600 0.071 0.000 2.188 119 M HA 0.219 4.700 4.480 0.000 0.000 0.357 119 M C 1.036 177.443 176.300 0.179 0.000 1.204 119 M CA -0.507 54.830 55.300 0.062 0.000 1.095 119 M CB 1.506 34.148 32.600 0.069 0.000 1.604 119 M HN 0.583 nan 8.290 nan 0.000 0.464 120 V N -0.572 119.417 119.914 0.125 0.000 3.590 120 V HA 0.171 4.291 4.120 0.000 0.000 0.265 120 V C 0.042 176.225 176.094 0.147 0.000 1.239 120 V CA 0.704 63.165 62.300 0.269 0.000 1.117 120 V CB -1.235 30.747 31.823 0.265 0.000 0.818 120 V HN 1.033 nan 8.190 nan 0.000 0.451 121 H N -2.849 116.260 119.070 0.065 0.000 2.990 121 H HA 0.770 5.326 4.556 0.000 0.000 0.343 121 H C -1.311 174.024 175.328 0.012 0.000 1.270 121 H CA -0.920 55.133 56.048 0.010 0.000 1.118 121 H CB 1.876 31.636 29.762 -0.004 0.000 1.861 121 H HN -0.183 nan 8.280 nan 0.000 0.544 122 V N 2.525 122.530 119.914 0.153 0.000 2.446 122 V HA 0.199 4.319 4.120 0.000 0.000 0.257 122 V C 0.455 176.627 176.094 0.130 0.000 1.036 122 V CA 0.428 62.760 62.300 0.054 0.000 1.196 122 V CB -0.348 31.478 31.823 0.005 0.000 1.446 122 V HN 1.330 nan 8.190 nan 0.000 0.558 123 T N -1.257 113.466 114.554 0.282 0.000 6.157 123 T HA -0.212 4.138 4.350 0.000 0.000 0.281 123 T C 0.105 174.888 174.700 0.137 0.000 2.039 123 T CA 1.123 63.336 62.100 0.189 0.000 3.312 123 T CB -1.847 67.061 68.868 0.068 0.000 1.589 123 T HN 1.737 nan 8.240 nan 0.000 1.129 124 A N 1.288 124.175 122.820 0.113 0.000 2.409 124 A HA 0.766 5.086 4.320 0.000 0.000 0.300 124 A C 0.207 177.741 177.584 -0.083 0.000 1.273 124 A CA -0.103 51.948 52.037 0.024 0.000 0.774 124 A CB 0.346 19.335 19.000 -0.018 0.000 1.144 124 A HN 1.220 nan 8.150 nan 0.000 0.472 125 H N 0.115 118.997 119.070 -0.314 0.000 3.007 125 H HA 0.425 4.981 4.556 0.000 0.000 0.251 125 H C 0.262 175.442 175.328 -0.246 0.000 1.188 125 H CA -0.444 55.349 56.048 -0.425 0.000 1.017 125 H CB 0.166 29.443 29.762 -0.808 0.000 1.805 125 H HN 0.486 nan 8.280 nan 0.000 0.659 126 R N 1.778 121.984 120.500 -0.489 0.000 2.297 126 R HA 0.291 4.631 4.340 0.000 0.000 0.308 126 R C -0.891 174.959 176.300 -0.751 0.000 1.029 126 R CA -0.740 54.867 56.100 -0.821 0.000 0.929 126 R CB 0.648 30.534 30.300 -0.692 0.000 1.046 126 R HN 0.243 nan 8.270 nan 0.000 0.461 127 I N 4.227 124.289 120.570 -0.848 0.000 2.354 127 I HA 0.225 4.396 4.170 0.000 0.000 0.286 127 I C -0.046 175.729 176.117 -0.571 0.000 1.007 127 I CA -0.661 60.189 61.300 -0.749 0.000 1.167 127 I CB 1.158 38.781 38.000 -0.629 0.000 1.320 127 I HN 0.550 nan 8.210 nan 0.000 0.458 128 D N 8.194 128.325 120.400 -0.449 0.000 2.339 128 D HA 0.229 4.869 4.640 0.000 0.000 0.245 128 D C -2.183 174.099 176.300 -0.031 0.000 1.115 128 D CA -0.879 52.990 54.000 -0.219 0.000 0.917 128 D CB 1.198 41.931 40.800 -0.111 0.000 1.192 128 D HN 0.243 nan 8.370 nan 0.000 0.428 129 P HA 0.030 nan 4.420 nan 0.000 0.265 129 P C 0.757 178.147 177.300 0.151 0.000 1.193 129 P CA 0.282 63.428 63.100 0.076 0.000 0.765 129 P CB 0.621 32.359 31.700 0.063 0.000 0.823 130 G N 1.727 110.619 108.800 0.154 0.000 2.176 130 G HA2 -0.218 3.742 3.960 0.000 0.000 0.253 130 G HA3 -0.218 3.742 3.960 0.000 0.000 0.253 130 G C -0.002 175.027 174.900 0.216 0.000 0.979 130 G CA -0.268 44.931 45.100 0.166 0.000 0.641 130 G HN 0.639 nan 8.290 nan 0.000 0.530 131 W N 1.353 122.675 121.300 0.037 0.000 2.181 131 W HA 0.590 5.250 4.660 0.000 0.000 0.335 131 W C -0.219 176.309 176.519 0.015 0.000 1.310 131 W CA 0.729 58.065 57.345 -0.015 0.000 1.226 131 W CB 1.212 30.574 29.460 -0.165 0.000 1.155 131 W HN 0.331 nan 8.180 nan 0.000 0.565 132 S N 3.763 118.888 115.700 -0.959 0.000 2.677 132 S HA 0.715 5.185 4.470 0.000 0.000 0.283 132 S C -0.463 173.505 174.600 -1.054 0.000 1.159 132 S CA 0.309 58.066 58.200 -0.739 0.000 1.001 132 S CB 0.681 63.678 63.200 -0.339 0.000 1.032 132 S HN 1.084 nan 8.310 nan 0.000 0.487 133 G N 2.148 110.596 108.800 -0.587 0.000 2.352 133 G HA2 0.223 4.183 3.960 0.000 0.000 0.302 133 G HA3 0.223 4.183 3.960 0.000 0.000 0.302 133 G C -0.782 174.257 174.900 0.231 0.000 1.370 133 G CA -0.512 44.446 45.100 -0.236 0.000 0.918 133 G HN 0.900 nan 8.290 nan 0.000 0.610 134 C N -0.160 119.242 119.300 0.171 0.000 2.689 134 C HA 0.532 4.993 4.460 0.000 0.000 0.409 134 C C 1.069 176.201 174.990 0.237 0.000 1.293 134 C CA 0.016 59.132 59.018 0.164 0.000 2.136 134 C CB -0.557 27.217 27.740 0.056 0.000 2.719 134 C HN 0.514 nan 8.230 nan 0.000 0.644 135 I N 2.304 122.922 120.570 0.080 0.000 2.336 135 I HA 0.252 4.422 4.170 0.000 0.000 0.292 135 I C -0.031 176.004 176.117 -0.136 0.000 0.991 135 I CA -0.061 61.197 61.300 -0.069 0.000 1.227 135 I CB 0.997 38.904 38.000 -0.156 0.000 1.366 135 I HN 0.337 nan 8.210 nan 0.000 0.466 136 V N 7.633 127.433 119.914 -0.189 0.000 2.530 136 V HA 0.248 4.368 4.120 0.000 0.000 0.282 136 V C 0.194 176.128 176.094 -0.267 0.000 1.048 136 V CA -0.315 61.849 62.300 -0.227 0.000 0.997 136 V CB 1.105 32.796 31.823 -0.220 0.000 0.987 136 V HN 0.436 nan 8.190 nan 0.000 0.477 137 L N 5.091 126.108 121.223 -0.342 0.000 2.317 137 L HA 0.556 4.897 4.340 0.000 0.000 0.281 137 L C -0.302 176.312 176.870 -0.426 0.000 1.024 137 L CA -0.573 54.012 54.840 -0.426 0.000 0.810 137 L CB 1.493 43.124 42.059 -0.713 0.000 1.240 137 L HN 0.604 nan 8.230 nan 0.000 0.427 138 D N 4.082 124.341 120.400 -0.235 0.000 2.454 138 D HA 0.289 4.929 4.640 0.000 0.000 0.225 138 D C -0.546 175.772 176.300 0.029 0.000 1.081 138 D CA -0.141 53.811 54.000 -0.079 0.000 0.864 138 D CB 0.967 41.783 40.800 0.027 0.000 1.040 138 D HN 0.217 nan 8.370 nan 0.000 0.517 139 F N 1.666 121.685 119.950 0.115 0.000 2.412 139 F HA 0.256 4.783 4.527 0.000 0.000 0.348 139 F C 0.000 175.924 175.800 0.206 0.000 1.102 139 F CA -0.812 57.263 58.000 0.124 0.000 1.196 139 F CB 0.972 40.034 39.000 0.103 0.000 1.144 139 F HN 0.293 nan 8.300 nan 0.000 0.541 140 Y N 3.572 124.020 120.300 0.247 0.000 2.421 140 Y HA 0.294 4.844 4.550 0.000 0.000 0.339 140 Y C -0.972 174.979 175.900 0.085 0.000 0.996 140 Y CA -1.321 56.862 58.100 0.139 0.000 1.046 140 Y CB 1.199 39.704 38.460 0.075 0.000 1.226 140 Y HN 0.495 nan 8.280 nan 0.000 0.445 141 N N 2.794 121.189 118.700 -0.508 0.000 2.500 141 N HA 0.115 4.855 4.740 0.000 0.000 0.236 141 N C -0.039 175.172 175.510 -0.498 0.000 1.022 141 N CA 0.261 53.096 53.050 -0.359 0.000 0.935 141 N CB 1.081 39.433 38.487 -0.224 0.000 1.147 141 N HN 0.660 nan 8.380 nan 0.000 0.512 142 S N 0.906 116.479 115.700 -0.211 0.000 2.575 142 S HA 0.253 4.723 4.470 0.000 0.000 0.215 142 S C 1.014 175.593 174.600 -0.035 0.000 0.966 142 S CA -0.306 57.866 58.200 -0.047 0.000 0.911 142 S CB 0.044 63.329 63.200 0.141 0.000 0.780 142 S HN 0.430 nan 8.310 nan 0.000 0.514 143 G N 1.194 109.953 108.800 -0.068 0.000 2.531 143 G HA2 0.458 4.418 3.960 0.000 0.000 0.281 143 G HA3 0.458 4.418 3.960 0.000 0.000 0.281 143 G C 0.411 175.287 174.900 -0.041 0.000 1.382 143 G CA -0.669 44.404 45.100 -0.044 0.000 1.045 143 G HN 0.122 nan 8.290 nan 0.000 0.533 144 K N -1.248 119.134 120.400 -0.031 0.000 2.354 144 K HA 0.302 4.622 4.320 0.000 0.000 0.194 144 K C 0.109 176.696 176.600 -0.022 0.000 1.038 144 K CA 0.071 56.346 56.287 -0.020 0.000 1.052 144 K CB 0.273 32.765 32.500 -0.014 0.000 0.861 144 K HN 0.165 nan 8.250 nan 0.000 0.535 145 L N 1.515 122.717 121.223 -0.035 0.000 2.362 145 L HA 0.375 4.715 4.340 0.000 0.000 0.271 145 L C -2.537 174.292 176.870 -0.070 0.000 1.002 145 L CA -2.206 52.611 54.840 -0.039 0.000 0.818 145 L CB 1.921 43.959 42.059 -0.036 0.000 1.298 145 L HN -0.198 nan 8.230 nan 0.000 0.420 146 P HA 0.139 nan 4.420 nan 0.000 0.266 146 P C -1.228 175.994 177.300 -0.131 0.000 1.195 146 P CA 0.121 63.094 63.100 -0.211 0.000 0.768 146 P CB 0.356 31.835 31.700 -0.369 0.000 0.838 147 L N 1.697 122.838 121.223 -0.135 0.000 2.333 147 L HA 0.632 4.972 4.340 0.000 0.000 0.280 147 L C 0.254 177.060 176.870 -0.107 0.000 1.004 147 L CA -1.127 53.652 54.840 -0.102 0.000 0.820 147 L CB 1.899 43.883 42.059 -0.126 0.000 1.247 147 L HN 0.300 nan 8.230 nan 0.000 0.416 148 A N 5.451 128.209 122.820 -0.103 0.000 2.279 148 A HA 0.651 4.971 4.320 0.000 0.000 0.306 148 A C -0.389 177.072 177.584 -0.206 0.000 1.300 148 A CA -0.341 51.542 52.037 -0.256 0.000 0.925 148 A CB 0.026 18.905 19.000 -0.203 0.000 1.152 148 A HN 0.662 nan 8.150 nan 0.000 0.544 149 L N 3.301 124.400 121.223 -0.207 0.000 2.295 149 L HA 0.553 4.893 4.340 0.000 0.000 0.285 149 L C 0.387 177.218 176.870 -0.064 0.000 1.035 149 L CA -0.351 54.428 54.840 -0.101 0.000 0.806 149 L CB 1.266 43.294 42.059 -0.052 0.000 1.214 149 L HN 0.715 nan 8.230 nan 0.000 0.426 150 R N 2.936 123.434 120.500 -0.003 0.000 2.599 150 R HA 0.452 4.792 4.340 0.000 0.000 0.295 150 R C -2.556 173.809 176.300 0.108 0.000 0.963 150 R CA -2.024 54.097 56.100 0.034 0.000 0.883 150 R CB 1.732 32.031 30.300 -0.002 0.000 1.171 150 R HN 0.288 nan 8.270 nan 0.000 0.450 151 P HA -0.066 nan 4.420 nan 0.000 0.263 151 P C 0.632 177.980 177.300 0.080 0.000 1.175 151 P CA 1.171 64.353 63.100 0.136 0.000 0.761 151 P CB 0.571 32.350 31.700 0.132 0.000 0.794 152 G N 1.809 110.649 108.800 0.066 0.000 2.213 152 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 152 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 152 G C 0.221 175.148 174.900 0.044 0.000 0.991 152 G CA 0.247 45.376 45.100 0.047 0.000 0.629 152 G HN 0.662 nan 8.290 nan 0.000 0.517 153 M N 0.603 120.233 119.600 0.050 0.000 2.240 153 M HA 0.686 5.166 4.480 0.000 0.000 0.333 153 M C 0.442 176.768 176.300 0.044 0.000 1.110 153 M CA -0.311 55.012 55.300 0.039 0.000 1.173 153 M CB 0.615 33.233 32.600 0.030 0.000 1.458 153 M HN 0.006 nan 8.290 nan 0.000 0.458 154 L N 2.901 124.144 121.223 0.035 0.000 2.418 154 L HA 0.125 4.465 4.340 0.000 0.000 0.274 154 L C 0.567 177.464 176.870 0.045 0.000 1.135 154 L CA -0.062 54.801 54.840 0.038 0.000 0.870 154 L CB 0.637 42.714 42.059 0.030 0.000 1.154 154 L HN 0.838 nan 8.230 nan 0.000 0.462 155 I N 1.346 121.955 120.570 0.065 0.000 4.312 155 I HA 0.410 4.580 4.170 0.000 0.000 0.324 155 I C 0.755 176.932 176.117 0.099 0.000 1.298 155 I CA 0.324 61.682 61.300 0.097 0.000 1.231 155 I CB 0.798 38.900 38.000 0.170 0.000 1.152 155 I HN 0.607 nan 8.210 nan 0.000 0.421 156 G N 0.019 108.863 108.800 0.074 0.000 2.494 156 G HA2 0.720 4.680 3.960 0.000 0.000 0.308 156 G HA3 0.720 4.680 3.960 0.000 0.000 0.308 156 G C -1.916 173.009 174.900 0.042 0.000 1.263 156 G CA -0.051 45.089 45.100 0.066 0.000 0.840 156 G HN 0.338 nan 8.290 nan 0.000 0.479 157 A N -0.760 122.078 122.820 0.030 0.000 2.520 157 A HA 0.789 5.109 4.320 0.000 0.000 0.298 157 A C -1.346 176.215 177.584 -0.039 0.000 1.051 157 A CA -0.463 51.578 52.037 0.006 0.000 0.690 157 A CB 1.344 20.350 19.000 0.011 0.000 1.281 157 A HN 0.868 nan 8.150 nan 0.000 0.402 158 L N 2.076 123.243 121.223 -0.093 0.000 2.329 158 L HA 0.686 5.027 4.340 0.000 0.000 0.279 158 L C 0.472 177.086 176.870 -0.428 0.000 1.014 158 L CA -0.523 54.147 54.840 -0.283 0.000 0.814 158 L CB 2.153 44.011 42.059 -0.334 0.000 1.257 158 L HN 0.889 nan 8.230 nan 0.000 0.424 159 S N 1.312 116.703 115.700 -0.514 0.000 2.638 159 S HA 0.816 5.286 4.470 0.000 0.000 0.302 159 S C -0.948 173.189 174.600 -0.771 0.000 1.096 159 S CA -0.694 57.236 58.200 -0.451 0.000 0.953 159 S CB 1.809 64.942 63.200 -0.110 0.000 1.107 159 S HN 0.289 nan 8.310 nan 0.000 0.503 160 F N -0.013 119.934 119.950 -0.005 0.000 2.547 160 F HA 0.573 5.100 4.527 0.000 0.000 0.316 160 F C 0.051 175.805 175.800 -0.076 0.000 1.121 160 F CA -0.536 57.412 58.000 -0.087 0.000 0.911 160 F CB 2.196 41.059 39.000 -0.228 0.000 1.179 160 F HN 0.740 nan 8.300 nan 0.000 0.443 161 E N 4.385 124.666 120.200 0.135 0.000 2.216 161 E HA 0.430 4.780 4.350 0.000 0.000 0.260 161 E C -2.745 173.881 176.600 0.042 0.000 0.880 161 E CA -2.605 53.859 56.400 0.107 0.000 0.765 161 E CB 1.953 31.807 29.700 0.255 0.000 1.174 161 E HN 0.165 nan 8.360 nan 0.000 0.417 162 P HA -0.026 nan 4.420 nan 0.000 0.265 162 P C -0.567 176.783 177.300 0.085 0.000 1.193 162 P CA 0.342 63.471 63.100 0.049 0.000 0.765 162 P CB 0.479 32.234 31.700 0.091 0.000 0.823 163 L N 1.673 122.954 121.223 0.097 0.000 2.456 163 L HA 0.142 4.482 4.340 0.000 0.000 0.257 163 L C 1.932 178.853 176.870 0.084 0.000 1.162 163 L CA -0.115 54.778 54.840 0.088 0.000 0.808 163 L CB 0.358 42.465 42.059 0.080 0.000 1.136 163 L HN 0.429 nan 8.230 nan 0.000 0.466 164 S N -0.604 115.138 115.700 0.070 0.000 2.419 164 S HA 0.024 4.494 4.470 0.000 0.000 0.233 164 S C 0.672 175.308 174.600 0.060 0.000 1.016 164 S CA 0.547 58.783 58.200 0.061 0.000 0.974 164 S CB -0.271 62.959 63.200 0.050 0.000 0.786 164 S HN 0.893 nan 8.310 nan 0.000 0.492 165 G N 0.629 109.466 108.800 0.062 0.000 2.606 165 G HA2 0.551 4.511 3.960 0.000 0.000 0.300 165 G HA3 0.551 4.511 3.960 0.000 0.000 0.300 165 G C -3.474 171.464 174.900 0.063 0.000 1.360 165 G CA -1.204 43.931 45.100 0.059 0.000 0.783 165 G HN 0.087 nan 8.290 nan 0.000 0.484 166 P HA 0.423 nan 4.420 nan 0.000 0.271 166 P C 0.128 177.458 177.300 0.050 0.000 1.216 166 P CA 0.135 63.270 63.100 0.058 0.000 0.776 166 P CB 1.139 32.866 31.700 0.045 0.000 0.881 167 A N 3.286 126.139 122.820 0.055 0.000 2.477 167 A HA 0.127 4.447 4.320 0.000 0.000 0.246 167 A C 1.521 179.129 177.584 0.041 0.000 1.078 167 A CA -0.293 51.773 52.037 0.050 0.000 0.770 167 A CB -0.173 18.862 19.000 0.058 0.000 1.011 167 A HN 0.404 nan 8.150 nan 0.000 0.494 168 V N 2.848 122.782 119.914 0.034 0.000 2.591 168 V HA -0.042 4.078 4.120 0.000 0.000 0.249 168 V C 1.400 177.508 176.094 0.024 0.000 1.053 168 V CA 1.582 63.898 62.300 0.026 0.000 1.068 168 V CB -0.568 31.267 31.823 0.021 0.000 0.689 168 V HN 0.781 nan 8.190 nan 0.000 0.462 169 R N 0.960 121.477 120.500 0.030 0.000 2.724 169 R HA 0.295 4.635 4.340 0.000 0.000 0.284 169 R C -2.526 173.803 176.300 0.048 0.000 1.481 169 R CA -1.344 54.772 56.100 0.026 0.000 1.652 169 R CB 0.881 31.192 30.300 0.019 0.000 1.175 169 R HN 0.381 nan 8.270 nan 0.000 0.613 170 P HA -0.021 nan 4.420 nan 0.000 0.276 170 P C 0.124 177.498 177.300 0.123 0.000 1.261 170 P CA -0.406 62.755 63.100 0.101 0.000 0.800 170 P CB 0.858 32.611 31.700 0.088 0.000 1.066 171 Y N 1.593 121.930 120.300 0.061 0.000 2.200 171 Y HA -0.228 4.322 4.550 0.000 0.000 0.290 171 Y C 2.248 178.175 175.900 0.044 0.000 1.137 171 Y CA 2.387 60.538 58.100 0.085 0.000 1.163 171 Y CB -0.541 38.028 38.460 0.181 0.000 0.988 171 Y HN 0.371 nan 8.280 nan 0.000 0.518 172 N N 0.260 119.033 118.700 0.122 0.000 2.443 172 N HA -0.169 4.571 4.740 0.000 0.000 0.184 172 N C 1.340 176.823 175.510 -0.047 0.000 1.037 172 N CA 1.362 54.418 53.050 0.010 0.000 0.896 172 N CB -0.516 37.981 38.487 0.016 0.000 0.959 172 N HN 0.400 nan 8.380 nan 0.000 0.442 173 R N -0.419 120.057 120.500 -0.039 0.000 2.334 173 R HA 0.234 4.574 4.340 0.000 0.000 0.212 173 R C 0.145 176.400 176.300 -0.076 0.000 0.897 173 R CA -0.320 55.752 56.100 -0.048 0.000 1.056 173 R CB 0.538 30.826 30.300 -0.020 0.000 1.046 173 R HN 0.119 nan 8.270 nan 0.000 0.513 174 R N 1.569 121.996 120.500 -0.123 0.000 2.347 174 R HA -0.021 4.319 4.340 0.000 0.000 0.304 174 R C 1.027 177.229 176.300 -0.163 0.000 1.072 174 R CA -0.026 55.989 56.100 -0.141 0.000 0.980 174 R CB 0.830 31.016 30.300 -0.190 0.000 0.986 174 R HN 0.309 nan 8.270 nan 0.000 0.448 175 E N 1.988 122.121 120.200 -0.111 0.000 2.077 175 E HA -0.232 4.118 4.350 0.000 0.000 0.193 175 E C 0.498 177.027 176.600 -0.118 0.000 0.989 175 E CA 1.605 57.945 56.400 -0.100 0.000 0.800 175 E CB -0.005 29.654 29.700 -0.068 0.000 0.746 175 E HN 0.616 nan 8.360 nan 0.000 0.452 176 D N 1.185 121.515 120.400 -0.116 0.000 2.325 176 D HA 0.136 4.776 4.640 0.000 0.000 0.225 176 D C 0.029 176.235 176.300 -0.157 0.000 1.096 176 D CA 0.039 53.972 54.000 -0.112 0.000 0.844 176 D CB -0.072 40.685 40.800 -0.072 0.000 0.925 176 D HN 0.303 nan 8.370 nan 0.000 0.513 177 A N 0.803 123.466 122.820 -0.263 0.000 2.488 177 A HA 0.124 4.444 4.320 0.000 0.000 0.249 177 A C 1.116 178.542 177.584 -0.263 0.000 1.083 177 A CA -0.244 51.537 52.037 -0.428 0.000 0.768 177 A CB 0.403 18.781 19.000 -1.038 0.000 1.017 177 A HN 0.132 nan 8.150 nan 0.000 0.496 178 K N 1.291 121.582 120.400 -0.181 0.000 2.262 178 K HA 0.037 4.357 4.320 0.000 0.000 0.200 178 K C -0.208 176.157 176.600 -0.391 0.000 1.049 178 K CA 1.247 57.292 56.287 -0.402 0.000 0.979 178 K CB 0.140 32.152 32.500 -0.813 0.000 0.773 178 K HN 0.836 nan 8.250 nan 0.000 0.474 179 Y N 0.869 121.383 120.300 0.357 0.000 2.696 179 Y HA 0.244 4.795 4.550 0.000 0.000 0.260 179 Y C -0.299 175.801 175.900 0.333 0.000 1.165 179 Y CA -0.832 57.494 58.100 0.377 0.000 1.189 179 Y CB 0.385 39.123 38.460 0.465 0.000 1.180 179 Y HN -0.254 nan 8.280 nan 0.000 0.538 180 R N 1.583 122.259 120.500 0.293 0.000 2.502 180 R HA -0.058 4.282 4.340 0.000 0.000 0.292 180 R C 0.111 176.360 176.300 -0.085 0.000 0.998 180 R CA 0.614 56.742 56.100 0.046 0.000 1.056 180 R CB -0.315 29.968 30.300 -0.029 0.000 0.939 180 R HN 0.561 nan 8.270 nan 0.000 0.411 181 N N 1.025 119.560 118.700 -0.275 0.000 2.756 181 N HA -0.247 4.493 4.740 0.000 0.000 0.248 181 N C -0.477 174.974 175.510 -0.098 0.000 1.062 181 N CA 0.461 53.383 53.050 -0.214 0.000 0.696 181 N CB -0.639 37.768 38.487 -0.133 0.000 0.946 181 N HN 0.675 nan 8.380 nan 0.000 0.548 182 Q N 0.539 120.304 119.800 -0.057 0.000 2.327 182 Q HA 0.117 4.457 4.340 0.000 0.000 0.254 182 Q C 0.398 176.423 176.000 0.042 0.000 0.952 182 Q CA 0.194 56.046 55.803 0.082 0.000 0.884 182 Q CB 0.978 29.873 28.738 0.262 0.000 1.224 182 Q HN 0.475 nan 8.270 nan 0.000 0.422 183 Q N 2.030 121.849 119.800 0.031 0.000 2.534 183 Q HA 0.277 4.617 4.340 0.000 0.000 0.252 183 Q C 0.308 176.302 176.000 -0.010 0.000 0.850 183 Q CA 0.476 56.282 55.803 0.006 0.000 0.974 183 Q CB 1.144 29.878 28.738 -0.007 0.000 1.205 183 Q HN 0.835 nan 8.270 nan 0.000 0.593 184 G N -0.099 108.693 108.800 -0.013 0.000 2.736 184 G HA2 0.548 4.508 3.960 0.000 0.000 0.229 184 G HA3 0.548 4.508 3.960 0.000 0.000 0.229 184 G C -0.873 173.987 174.900 -0.067 0.000 1.380 184 G CA -0.245 44.828 45.100 -0.045 0.000 1.040 184 G HN 0.202 nan 8.290 nan 0.000 0.568 185 A N 0.087 122.847 122.820 -0.099 0.000 2.981 185 A HA 0.486 4.807 4.320 0.000 0.000 0.280 185 A C 0.183 177.726 177.584 -0.067 0.000 1.743 185 A CA -0.225 51.738 52.037 -0.124 0.000 1.430 185 A CB -0.814 18.088 19.000 -0.163 0.000 1.085 185 A HN 0.468 nan 8.150 nan 0.000 0.597 186 V N 2.388 122.282 119.914 -0.033 0.000 2.521 186 V HA 0.317 4.438 4.120 0.000 0.000 0.286 186 V C 1.185 177.292 176.094 0.020 0.000 1.034 186 V CA 0.187 62.503 62.300 0.027 0.000 1.045 186 V CB 0.451 32.341 31.823 0.111 0.000 0.974 186 V HN 0.915 nan 8.190 nan 0.000 0.480 187 A N 4.435 127.276 122.820 0.034 0.000 2.366 187 A HA 0.389 4.709 4.320 0.000 0.000 0.250 187 A C 0.867 178.538 177.584 0.145 0.000 1.099 187 A CA 0.146 52.208 52.037 0.042 0.000 0.794 187 A CB 0.163 19.169 19.000 0.009 0.000 1.056 187 A HN 0.950 nan 8.150 nan 0.000 0.499 188 S N -0.763 115.028 115.700 0.151 0.000 2.558 188 S HA 0.050 4.520 4.470 0.000 0.000 0.293 188 S C 0.689 175.414 174.600 0.208 0.000 1.292 188 S CA 0.157 58.487 58.200 0.217 0.000 1.063 188 S CB -0.128 63.175 63.200 0.172 0.000 0.831 188 S HN 0.535 nan 8.310 nan 0.000 0.499 189 R N 3.766 124.417 120.500 0.252 0.000 2.791 189 R HA 0.249 4.589 4.340 0.000 0.000 0.357 189 R C 1.041 177.359 176.300 0.031 0.000 1.173 189 R CA -0.286 55.852 56.100 0.062 0.000 1.060 189 R CB -0.128 30.096 30.300 -0.126 0.000 1.406 189 R HN 0.649 nan 8.270 nan 0.000 0.580 190 I N 2.366 122.985 120.570 0.081 0.000 2.423 190 I HA -0.279 3.891 4.170 0.000 0.000 0.254 190 I C 1.696 177.829 176.117 0.026 0.000 1.151 190 I CA 1.644 62.980 61.300 0.061 0.000 1.421 190 I CB -0.003 38.042 38.000 0.075 0.000 1.079 190 I HN 0.273 nan 8.210 nan 0.000 0.431 191 D N -0.011 120.399 120.400 0.016 0.000 2.351 191 D HA -0.212 4.428 4.640 0.000 0.000 0.216 191 D C 1.414 177.706 176.300 -0.013 0.000 0.968 191 D CA 0.865 54.865 54.000 0.000 0.000 0.899 191 D CB -0.492 40.306 40.800 -0.003 0.000 0.907 191 D HN 0.328 nan 8.370 nan 0.000 0.514 192 K N 0.324 120.707 120.400 -0.027 0.000 2.426 192 K HA 0.056 4.376 4.320 0.000 0.000 0.193 192 K C 0.342 176.922 176.600 -0.034 0.000 1.028 192 K CA -0.158 56.103 56.287 -0.044 0.000 1.047 192 K CB -0.005 32.446 32.500 -0.082 0.000 0.821 192 K HN 0.158 nan 8.250 nan 0.000 0.513 193 D N 0.000 120.390 120.400 -0.017 0.000 6.856 193 D HA 0.000 4.640 4.640 0.000 0.000 0.175 193 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 193 D CB 0.000 40.807 40.800 0.011 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683