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 3kxs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHCSP DATA SEQUENCE HHTALRQAIL CWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISCLTF GRETVLEYLV SFGVWIRTPP AARPPNAPIL 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 D N 1.780 122.183 120.400 0.006 0.000 2.446 2 D HA 0.564 5.200 4.640 -0.006 0.000 0.251 2 D C -1.488 174.815 176.300 0.006 0.000 1.137 2 D CA -0.195 53.810 54.000 0.008 0.000 0.890 2 D CB 0.839 41.644 40.800 0.009 0.000 1.071 2 D HN 0.541 nan 8.370 nan 0.000 0.528 3 I N 2.362 122.935 120.570 0.005 0.000 2.359 3 I HA 0.276 4.442 4.170 -0.006 0.000 0.294 3 I C 0.215 176.333 176.117 0.001 0.000 0.987 3 I CA -0.706 60.594 61.300 0.000 0.000 1.225 3 I CB 1.438 39.436 38.000 -0.003 0.000 1.366 3 I HN 0.351 nan 8.210 nan 0.000 0.466 4 D N 8.876 129.280 120.400 0.006 0.000 2.349 4 D HA 0.313 4.950 4.640 -0.006 0.000 0.232 4 D C -1.702 174.593 176.300 -0.009 0.000 1.071 4 D CA -1.888 52.123 54.000 0.018 0.000 0.832 4 D CB 2.411 43.241 40.800 0.051 0.000 1.086 4 D HN 0.216 nan 8.370 nan 0.000 0.504 5 P HA -0.115 nan 4.420 nan 0.000 0.222 5 P C 0.773 177.971 177.300 -0.170 0.000 1.147 5 P CA 0.848 63.838 63.100 -0.184 0.000 0.790 5 P CB 0.080 31.547 31.700 -0.389 0.000 0.780 6 Y N -0.015 120.296 120.300 0.017 0.000 2.523 6 Y HA 0.119 4.667 4.550 -0.003 0.000 0.279 6 Y C 2.686 178.643 175.900 0.096 0.000 1.139 6 Y CA 0.386 58.475 58.100 -0.019 0.000 1.296 6 Y CB -0.317 37.971 38.460 -0.287 0.000 1.045 6 Y HN -0.110 nan 8.280 nan 0.000 0.538 7 K N 1.545 122.039 120.400 0.156 0.000 2.057 7 K HA -0.215 4.101 4.320 -0.006 0.000 0.206 7 K C 1.773 178.378 176.600 0.008 0.000 1.050 7 K CA 1.834 58.168 56.287 0.079 0.000 0.935 7 K CB -0.055 32.465 32.500 0.032 0.000 0.715 7 K HN 0.539 nan 8.250 nan 0.000 0.439 8 E N -0.715 119.413 120.200 -0.120 0.000 2.472 8 E HA -0.149 4.198 4.350 -0.006 0.000 0.200 8 E C 0.669 177.002 176.600 -0.445 0.000 1.046 8 E CA 0.647 56.853 56.400 -0.323 0.000 0.871 8 E CB -0.078 29.316 29.700 -0.510 0.000 0.806 8 E HN 0.290 nan 8.360 nan 0.000 0.533 9 F N 0.287 120.304 119.950 0.111 0.000 2.664 9 F HA 0.393 4.915 4.527 -0.008 0.000 0.303 9 F C 1.596 177.551 175.800 0.258 0.000 1.092 9 F CA 0.232 58.363 58.000 0.218 0.000 1.305 9 F CB 1.184 40.440 39.000 0.426 0.000 1.054 9 F HN 0.184 nan 8.300 nan 0.000 0.565 10 G N 0.336 109.287 108.800 0.251 0.000 2.159 10 G HA2 -0.089 3.867 3.960 -0.006 0.000 0.256 10 G HA3 -0.089 3.867 3.960 -0.006 0.000 0.256 10 G C 0.301 175.316 174.900 0.192 0.000 0.977 10 G CA 0.070 45.288 45.100 0.198 0.000 0.652 10 G HN 0.696 nan 8.290 nan 0.000 0.531 11 A N -1.191 121.750 122.820 0.202 0.000 2.468 11 A HA 1.086 5.403 4.320 -0.006 0.000 0.270 11 A C 0.368 177.979 177.584 0.045 0.000 1.217 11 A CA 0.645 52.727 52.037 0.074 0.000 0.908 11 A CB 1.368 20.325 19.000 -0.071 0.000 1.423 11 A HN 1.919 nan 8.150 nan 0.000 0.459 12 T N -4.146 110.369 114.554 -0.065 0.000 2.816 12 T HA 0.424 4.771 4.350 -0.006 0.000 0.299 12 T C 0.595 175.217 174.700 -0.130 0.000 1.230 12 T CA 0.252 62.348 62.100 -0.007 0.000 1.007 12 T CB 0.807 69.669 68.868 -0.011 0.000 1.289 12 T HN 1.652 nan 8.240 nan 0.000 0.508 13 V N 0.800 120.728 119.914 0.024 0.000 2.490 13 V HA -0.069 4.048 4.120 -0.006 0.000 0.250 13 V C 2.112 178.148 176.094 -0.097 0.000 1.061 13 V CA 2.328 64.610 62.300 -0.030 0.000 1.064 13 V CB -1.023 30.854 31.823 0.089 0.000 0.670 13 V HN 0.905 nan 8.190 nan 0.000 0.461 14 E N 0.274 120.439 120.200 -0.058 0.000 2.106 14 E HA -0.142 4.205 4.350 -0.006 0.000 0.192 14 E C 1.822 178.387 176.600 -0.058 0.000 0.984 14 E CA 1.374 57.749 56.400 -0.042 0.000 0.806 14 E CB -0.585 29.091 29.700 -0.040 0.000 0.750 14 E HN 0.563 nan 8.360 nan 0.000 0.458 15 L N -0.113 121.047 121.223 -0.104 0.000 2.046 15 L HA -0.123 4.214 4.340 -0.006 0.000 0.208 15 L C 1.794 178.614 176.870 -0.083 0.000 1.077 15 L CA 1.516 56.299 54.840 -0.095 0.000 0.747 15 L CB -0.327 41.669 42.059 -0.105 0.000 0.896 15 L HN 0.133 nan 8.230 nan 0.000 0.432 16 L N -1.596 119.507 121.223 -0.200 0.000 2.240 16 L HA -0.051 4.286 4.340 -0.006 0.000 0.211 16 L C 2.393 179.243 176.870 -0.034 0.000 1.106 16 L CA 1.051 55.798 54.840 -0.154 0.000 0.793 16 L CB -0.484 41.332 42.059 -0.404 0.000 0.927 16 L HN 0.131 nan 8.230 nan 0.000 0.446 17 S N -1.230 114.451 115.700 -0.031 0.000 2.414 17 S HA -0.005 4.461 4.470 -0.006 0.000 0.227 17 S C 0.752 175.398 174.600 0.077 0.000 1.022 17 S CA 0.026 58.239 58.200 0.021 0.000 0.958 17 S CB -0.215 62.996 63.200 0.018 0.000 0.797 17 S HN 0.154 nan 8.310 nan 0.000 0.493 18 F N 1.433 121.326 119.950 -0.096 0.000 2.535 18 F HA 0.376 4.899 4.527 -0.006 0.000 0.332 18 F C 0.119 175.802 175.800 -0.195 0.000 1.208 18 F CA -0.731 57.203 58.000 -0.109 0.000 1.330 18 F CB 0.119 39.057 39.000 -0.104 0.000 1.167 18 F HN 0.029 nan 8.300 nan 0.000 0.597 19 L N 2.836 123.754 121.223 -0.509 0.000 1.626 19 L HA -0.078 4.259 4.340 -0.006 0.000 0.563 19 L C -2.440 174.199 176.870 -0.386 0.000 0.999 19 L CA -0.468 53.965 54.840 -0.677 0.000 1.208 19 L CB -0.962 40.718 42.059 -0.631 0.000 2.034 19 L HN 0.471 nan 8.230 nan 0.000 1.071 20 P HA 0.185 nan 4.420 nan 0.000 0.269 20 P C 0.694 177.984 177.300 -0.018 0.000 1.209 20 P CA 0.130 63.157 63.100 -0.122 0.000 0.776 20 P CB 0.969 32.647 31.700 -0.038 0.000 0.876 21 S N 2.047 117.789 115.700 0.069 0.000 2.368 21 S HA -0.228 4.239 4.470 -0.006 0.000 0.226 21 S C 1.113 175.798 174.600 0.142 0.000 1.044 21 S CA 2.194 60.487 58.200 0.154 0.000 1.062 21 S CB -0.991 62.258 63.200 0.083 0.000 0.931 21 S HN 0.651 nan 8.310 nan 0.000 0.440 22 D N 0.724 121.162 120.400 0.064 0.000 2.371 22 D HA -0.040 4.596 4.640 -0.006 0.000 0.221 22 D C 1.286 177.578 176.300 -0.013 0.000 0.986 22 D CA 0.155 54.176 54.000 0.035 0.000 0.899 22 D CB -0.658 40.161 40.800 0.033 0.000 0.902 22 D HN 0.529 nan 8.370 nan 0.000 0.530 23 F N 0.753 120.557 119.950 -0.243 0.000 2.293 23 F HA 0.073 4.596 4.527 -0.006 0.000 0.300 23 F C 0.229 175.748 175.800 -0.468 0.000 1.086 23 F CA 0.282 58.037 58.000 -0.409 0.000 1.375 23 F CB -0.025 38.558 39.000 -0.694 0.000 1.045 23 F HN -0.275 nan 8.300 nan 0.000 0.516 24 F N 1.873 121.548 119.950 -0.458 0.000 2.384 24 F HA 0.377 4.901 4.527 -0.004 0.000 0.338 24 F C -1.752 173.848 175.800 -0.334 0.000 1.103 24 F CA -2.569 55.090 58.000 -0.568 0.000 1.157 24 F CB -0.286 38.528 39.000 -0.309 0.000 1.167 24 F HN -0.221 nan 8.300 nan 0.000 0.529 25 P HA 0.088 nan 4.420 nan 0.000 0.271 25 P C -0.585 176.716 177.300 0.001 0.000 1.244 25 P CA -0.510 62.568 63.100 -0.036 0.000 0.793 25 P CB 0.456 32.161 31.700 0.009 0.000 0.984 26 S N -0.456 115.237 115.700 -0.011 0.000 2.596 26 S HA 0.046 4.512 4.470 -0.006 0.000 0.260 26 S C 1.372 175.929 174.600 -0.072 0.000 1.336 26 S CA -0.555 57.629 58.200 -0.028 0.000 0.993 26 S CB -0.193 63.003 63.200 -0.007 0.000 0.923 26 S HN 0.181 nan 8.310 nan 0.000 0.567 27 V N 1.643 121.452 119.914 -0.175 0.000 2.233 27 V HA -0.202 3.915 4.120 -0.006 0.000 0.247 27 V C 2.875 178.868 176.094 -0.168 0.000 1.050 27 V CA 2.412 64.513 62.300 -0.333 0.000 1.010 27 V CB -1.230 30.069 31.823 -0.874 0.000 0.637 27 V HN 0.962 nan 8.190 nan 0.000 0.444 28 R N 0.225 120.685 120.500 -0.068 0.000 2.162 28 R HA -0.280 4.057 4.340 -0.006 0.000 0.245 28 R C 2.043 178.348 176.300 0.007 0.000 1.129 28 R CA 2.698 58.805 56.100 0.011 0.000 0.940 28 R CB -0.616 29.711 30.300 0.045 0.000 0.875 28 R HN 0.536 nan 8.270 nan 0.000 0.437 29 D N -0.074 120.328 120.400 0.003 0.000 2.123 29 D HA -0.148 4.488 4.640 -0.006 0.000 0.196 29 D C 1.947 178.258 176.300 0.018 0.000 0.992 29 D CA 1.287 55.294 54.000 0.012 0.000 0.833 29 D CB -0.135 40.672 40.800 0.011 0.000 0.954 29 D HN 0.300 nan 8.370 nan 0.000 0.455 30 L N 0.010 121.239 121.223 0.011 0.000 2.093 30 L HA -0.117 4.219 4.340 -0.006 0.000 0.208 30 L C 2.481 179.369 176.870 0.030 0.000 1.085 30 L CA 0.570 55.430 54.840 0.033 0.000 0.755 30 L CB -0.309 41.772 42.059 0.037 0.000 0.904 30 L HN 0.061 nan 8.230 nan 0.000 0.435 31 L N -0.556 120.674 121.223 0.012 0.000 1.994 31 L HA -0.243 4.093 4.340 -0.006 0.000 0.208 31 L C 2.345 179.241 176.870 0.043 0.000 1.071 31 L CA 1.217 56.078 54.840 0.034 0.000 0.745 31 L CB -0.835 41.248 42.059 0.039 0.000 0.892 31 L HN 0.300 nan 8.230 nan 0.000 0.431 32 D N -0.249 120.171 120.400 0.034 0.000 2.133 32 D HA -0.191 4.446 4.640 -0.006 0.000 0.192 32 D C 2.112 178.425 176.300 0.023 0.000 1.001 32 D CA 2.065 56.081 54.000 0.027 0.000 0.844 32 D CB -0.428 40.384 40.800 0.020 0.000 0.944 32 D HN 0.339 nan 8.370 nan 0.000 0.447 33 T N 0.740 115.311 114.554 0.029 0.000 2.788 33 T HA -0.073 4.273 4.350 -0.006 0.000 0.268 33 T C 2.060 176.796 174.700 0.060 0.000 1.044 33 T CA 1.436 63.552 62.100 0.027 0.000 1.139 33 T CB -0.252 68.641 68.868 0.041 0.000 0.867 33 T HN 0.236 nan 8.240 nan 0.000 0.454 34 A N 1.502 124.380 122.820 0.097 0.000 1.898 34 A HA 0.223 4.540 4.320 -0.006 0.000 0.216 34 A C 2.624 180.284 177.584 0.126 0.000 1.181 34 A CA 1.662 53.797 52.037 0.163 0.000 0.620 34 A CB -1.035 18.032 19.000 0.112 0.000 0.819 34 A HN 0.504 nan 8.150 nan 0.000 0.442 35 A N -0.669 122.194 122.820 0.071 0.000 2.015 35 A HA 0.307 4.624 4.320 -0.006 0.000 0.219 35 A C 2.244 179.834 177.584 0.010 0.000 1.163 35 A CA 1.697 53.762 52.037 0.048 0.000 0.646 35 A CB -0.556 18.469 19.000 0.041 0.000 0.806 35 A HN 0.982 nan 8.150 nan 0.000 0.448 36 A N -1.610 121.200 122.820 -0.017 0.000 2.147 36 A HA 0.416 4.732 4.320 -0.006 0.000 0.211 36 A C 1.539 179.039 177.584 -0.139 0.000 1.160 36 A CA 0.816 52.818 52.037 -0.059 0.000 0.781 36 A CB -0.039 18.930 19.000 -0.051 0.000 0.842 36 A HN 0.365 nan 8.150 nan 0.000 0.475 37 L N -3.418 117.669 121.223 -0.227 0.000 2.749 37 L HA 0.312 4.649 4.340 -0.006 0.000 0.242 37 L C 0.668 177.133 176.870 -0.675 0.000 1.103 37 L CA 0.923 55.436 54.840 -0.544 0.000 0.906 37 L CB 0.063 41.604 42.059 -0.863 0.000 1.228 37 L HN 0.380 nan 8.230 nan 0.000 0.517 38 Y N -2.330 117.967 120.300 -0.006 0.000 2.729 38 Y HA 0.280 4.827 4.550 -0.005 0.000 0.266 38 Y C 1.994 177.919 175.900 0.041 0.000 1.064 38 Y CA -0.789 57.325 58.100 0.023 0.000 1.251 38 Y CB -0.010 38.455 38.460 0.009 0.000 1.379 38 Y HN -0.114 nan 8.280 nan 0.000 0.569 39 R N 1.101 121.671 120.500 0.118 0.000 2.134 39 R HA -0.226 4.110 4.340 -0.006 0.000 0.248 39 R C 0.868 177.221 176.300 0.089 0.000 1.143 39 R CA 2.557 58.712 56.100 0.092 0.000 0.957 39 R CB -0.073 30.255 30.300 0.046 0.000 0.867 39 R HN 0.295 nan 8.270 nan 0.000 0.441 40 D N -0.202 120.240 120.400 0.071 0.000 2.078 40 D HA -0.134 4.502 4.640 -0.006 0.000 0.193 40 D C 1.777 178.113 176.300 0.060 0.000 0.990 40 D CA 1.746 55.776 54.000 0.050 0.000 0.827 40 D CB -0.517 40.300 40.800 0.028 0.000 0.975 40 D HN 0.363 nan 8.370 nan 0.000 0.451 41 A N 0.504 123.386 122.820 0.102 0.000 1.948 41 A HA -0.176 4.141 4.320 -0.006 0.000 0.220 41 A C 2.407 180.035 177.584 0.073 0.000 1.177 41 A CA 1.195 53.271 52.037 0.064 0.000 0.636 41 A CB -0.771 18.337 19.000 0.181 0.000 0.815 41 A HN 0.239 nan 8.150 nan 0.000 0.449 42 L N -1.430 119.889 121.223 0.161 0.000 2.095 42 L HA -0.098 4.239 4.340 -0.006 0.000 0.204 42 L C 2.303 179.220 176.870 0.079 0.000 1.080 42 L CA 1.370 56.301 54.840 0.153 0.000 0.759 42 L CB -0.417 41.735 42.059 0.156 0.000 0.914 42 L HN 0.421 nan 8.230 nan 0.000 0.439 43 E N -0.289 119.947 120.200 0.060 0.000 2.502 43 E HA -0.035 4.312 4.350 -0.006 0.000 0.194 43 E C 1.099 177.705 176.600 0.010 0.000 1.062 43 E CA 0.075 56.495 56.400 0.034 0.000 0.867 43 E CB 0.207 29.926 29.700 0.031 0.000 0.888 43 E HN 0.402 nan 8.360 nan 0.000 0.510 44 S N 1.366 117.065 115.700 -0.001 0.000 2.634 44 S HA 0.101 4.568 4.470 -0.006 0.000 0.254 44 S C -1.494 173.077 174.600 -0.048 0.000 1.299 44 S CA -0.946 57.238 58.200 -0.027 0.000 0.974 44 S CB 0.446 63.621 63.200 -0.042 0.000 1.001 44 S HN -0.091 nan 8.310 nan 0.000 0.584 45 P HA 0.358 nan 4.420 nan 0.000 0.266 45 P C -0.737 176.461 177.300 -0.171 0.000 1.381 45 P CA 0.028 63.070 63.100 -0.098 0.000 0.940 45 P CB 0.114 31.769 31.700 -0.075 0.000 1.435 46 E N 0.635 120.732 120.200 -0.171 0.000 2.183 46 E HA 0.175 4.522 4.350 -0.006 0.000 0.271 46 E C 0.228 176.690 176.600 -0.231 0.000 0.919 46 E CA -0.634 55.624 56.400 -0.237 0.000 0.781 46 E CB 0.820 30.435 29.700 -0.142 0.000 1.140 46 E HN 0.359 nan 8.360 nan 0.000 0.402 47 H N 1.251 120.296 119.070 -0.042 0.000 3.680 47 H HA 0.053 4.605 4.556 -0.007 0.000 0.204 47 H C 0.702 175.992 175.328 -0.064 0.000 1.738 47 H CA -0.338 55.690 56.048 -0.033 0.000 1.409 47 H CB -0.909 28.855 29.762 0.002 0.000 1.730 47 H HN 0.459 nan 8.280 nan 0.000 0.684 48 C N 1.346 120.577 119.300 -0.114 0.000 2.397 48 C HA -0.191 4.266 4.460 -0.006 0.000 0.279 48 C C 1.566 176.559 174.990 0.006 0.000 1.206 48 C CA 1.527 60.426 59.018 -0.198 0.000 1.818 48 C CB -0.963 26.358 27.740 -0.697 0.000 2.087 48 C HN 0.896 nan 8.230 nan 0.000 0.488 49 S N -3.462 112.332 115.700 0.156 0.000 2.595 49 S HA 0.342 4.808 4.470 -0.006 0.000 0.270 49 S C -2.766 171.991 174.600 0.263 0.000 1.145 49 S CA -0.824 57.536 58.200 0.266 0.000 0.825 49 S CB 1.150 64.582 63.200 0.386 0.000 1.107 49 S HN -0.146 nan 8.310 nan 0.000 0.461 50 P HA -0.110 nan 4.420 nan 0.000 0.219 50 P C 1.214 178.651 177.300 0.230 0.000 1.146 50 P CA 1.295 64.496 63.100 0.168 0.000 0.808 50 P CB -0.158 31.584 31.700 0.070 0.000 0.779 51 H N -1.780 117.447 119.070 0.261 0.000 2.353 51 H HA -0.110 4.443 4.556 -0.005 0.000 0.300 51 H C 2.079 177.253 175.328 -0.256 0.000 1.090 51 H CA 1.298 57.273 56.048 -0.123 0.000 1.327 51 H CB -0.615 29.065 29.762 -0.137 0.000 1.383 51 H HN 0.389 nan 8.280 nan 0.000 0.508 52 H N -0.206 118.878 119.070 0.023 0.000 2.326 52 H HA -0.056 4.496 4.556 -0.007 0.000 0.301 52 H C 2.109 177.420 175.328 -0.029 0.000 1.081 52 H CA 1.547 57.578 56.048 -0.028 0.000 1.334 52 H CB 0.001 29.769 29.762 0.011 0.000 1.385 52 H HN 0.275 nan 8.280 nan 0.000 0.504 53 T N 1.130 115.777 114.554 0.155 0.000 2.684 53 T HA -0.166 4.181 4.350 -0.006 0.000 0.267 53 T C 2.347 177.056 174.700 0.016 0.000 1.036 53 T CA 1.355 63.513 62.100 0.097 0.000 1.148 53 T CB -0.451 68.480 68.868 0.105 0.000 0.863 53 T HN 0.435 nan 8.240 nan 0.000 0.436 54 A N 1.139 123.916 122.820 -0.072 0.000 1.902 54 A HA -0.002 4.315 4.320 -0.006 0.000 0.217 54 A C 2.253 179.697 177.584 -0.233 0.000 1.181 54 A CA 1.258 53.175 52.037 -0.200 0.000 0.623 54 A CB -0.835 17.882 19.000 -0.471 0.000 0.818 54 A HN 0.385 nan 8.150 nan 0.000 0.443 55 L N 0.058 121.099 121.223 -0.303 0.000 2.042 55 L HA -0.154 4.182 4.340 -0.006 0.000 0.210 55 L C 2.456 179.319 176.870 -0.012 0.000 1.076 55 L CA 2.009 56.762 54.840 -0.145 0.000 0.749 55 L CB -0.679 41.284 42.059 -0.161 0.000 0.893 55 L HN 0.378 nan 8.230 nan 0.000 0.432 56 R N -0.996 119.510 120.500 0.011 0.000 2.091 56 R HA -0.185 4.152 4.340 -0.006 0.000 0.238 56 R C 2.193 178.535 176.300 0.070 0.000 1.136 56 R CA 1.658 57.791 56.100 0.056 0.000 0.959 56 R CB -0.456 29.883 30.300 0.065 0.000 0.856 56 R HN 0.476 nan 8.270 nan 0.000 0.437 57 Q N 0.228 120.064 119.800 0.060 0.000 2.079 57 Q HA -0.057 4.280 4.340 -0.006 0.000 0.200 57 Q C 2.225 178.315 176.000 0.151 0.000 0.974 57 Q CA 1.744 57.599 55.803 0.087 0.000 0.840 57 Q CB -0.474 28.306 28.738 0.071 0.000 0.898 57 Q HN 0.373 nan 8.270 nan 0.000 0.430 58 A N 1.021 123.942 122.820 0.168 0.000 1.933 58 A HA -0.137 4.180 4.320 -0.006 0.000 0.218 58 A C 2.243 180.054 177.584 0.378 0.000 1.175 58 A CA 1.121 53.366 52.037 0.346 0.000 0.628 58 A CB -0.699 18.442 19.000 0.235 0.000 0.814 58 A HN 0.303 nan 8.150 nan 0.000 0.444 59 I N -0.423 120.286 120.570 0.233 0.000 2.179 59 I HA -0.267 3.899 4.170 -0.006 0.000 0.242 59 I C 2.355 178.591 176.117 0.199 0.000 1.088 59 I CA 1.222 62.649 61.300 0.211 0.000 1.357 59 I CB -0.316 37.767 38.000 0.139 0.000 1.051 59 I HN 0.287 nan 8.210 nan 0.000 0.409 60 L N -0.438 120.874 121.223 0.147 0.000 2.093 60 L HA -0.248 4.089 4.340 -0.006 0.000 0.208 60 L C 2.805 179.726 176.870 0.085 0.000 1.085 60 L CA 0.857 55.757 54.840 0.100 0.000 0.755 60 L CB -0.621 41.483 42.059 0.074 0.000 0.904 60 L HN 0.469 nan 8.230 nan 0.000 0.435 61 C N -0.063 119.316 119.300 0.130 0.000 2.413 61 C HA -0.254 4.202 4.460 -0.006 0.000 0.276 61 C C 2.751 177.687 174.990 -0.090 0.000 1.236 61 C CA 0.598 59.660 59.018 0.073 0.000 1.735 61 C CB -1.028 26.860 27.740 0.247 0.000 2.031 61 C HN 0.783 nan 8.230 nan 0.000 0.474 62 W N 1.380 122.524 121.300 -0.260 0.000 2.342 62 W HA -0.025 4.632 4.660 -0.005 0.000 0.297 62 W C 2.092 178.498 176.519 -0.188 0.000 1.213 62 W CA 1.515 58.635 57.345 -0.376 0.000 1.251 62 W CB -0.857 28.473 29.460 -0.217 0.000 1.136 62 W HN 0.506 nan 8.180 nan 0.000 0.526 63 G N 1.047 109.813 108.800 -0.056 0.000 2.529 63 G HA2 -0.366 3.590 3.960 -0.006 0.000 0.219 63 G HA3 -0.366 3.590 3.960 -0.006 0.000 0.219 63 G C 1.182 175.966 174.900 -0.193 0.000 1.177 63 G CA 1.568 46.607 45.100 -0.103 0.000 0.773 63 G HN 0.258 nan 8.290 nan 0.000 0.573 64 D N 0.353 120.649 120.400 -0.174 0.000 2.117 64 D HA -0.035 4.602 4.640 -0.006 0.000 0.198 64 D C 2.702 178.852 176.300 -0.251 0.000 0.982 64 D CA 0.475 54.371 54.000 -0.174 0.000 0.828 64 D CB -0.185 40.545 40.800 -0.117 0.000 0.967 64 D HN 0.314 nan 8.370 nan 0.000 0.464 65 L N 0.368 121.363 121.223 -0.381 0.000 2.017 65 L HA -0.157 4.179 4.340 -0.006 0.000 0.208 65 L C 2.532 179.088 176.870 -0.522 0.000 1.073 65 L CA 0.743 55.307 54.840 -0.460 0.000 0.745 65 L CB -0.290 41.382 42.059 -0.646 0.000 0.894 65 L HN -0.005 nan 8.230 nan 0.000 0.432 66 M N -0.777 118.390 119.600 -0.721 0.000 2.202 66 M HA -0.167 4.310 4.480 -0.006 0.000 0.262 66 M C 2.315 178.469 176.300 -0.242 0.000 1.063 66 M CA 1.799 56.789 55.300 -0.516 0.000 1.097 66 M CB -1.555 30.731 32.600 -0.523 0.000 1.382 66 M HN 0.235 nan 8.290 nan 0.000 0.413 67 T N 1.128 115.566 114.554 -0.194 0.000 2.812 67 T HA -0.062 4.285 4.350 -0.006 0.000 0.264 67 T C 1.957 176.632 174.700 -0.042 0.000 1.042 67 T CA 0.869 62.916 62.100 -0.087 0.000 1.140 67 T CB -0.263 68.556 68.868 -0.082 0.000 0.870 67 T HN 0.375 nan 8.240 nan 0.000 0.445 68 L N 0.785 121.951 121.223 -0.095 0.000 2.046 68 L HA -0.072 4.265 4.340 -0.006 0.000 0.208 68 L C 2.753 179.655 176.870 0.053 0.000 1.077 68 L CA 1.518 56.337 54.840 -0.035 0.000 0.747 68 L CB -0.677 41.328 42.059 -0.090 0.000 0.896 68 L HN 0.284 nan 8.230 nan 0.000 0.432 69 A N -0.258 122.540 122.820 -0.036 0.000 1.859 69 A HA -0.259 4.058 4.320 -0.006 0.000 0.217 69 A C 2.212 179.817 177.584 0.035 0.000 1.198 69 A CA 2.636 54.667 52.037 -0.009 0.000 0.629 69 A CB -1.301 17.646 19.000 -0.087 0.000 0.830 69 A HN 0.502 nan 8.150 nan 0.000 0.446 70 T N -1.643 112.920 114.554 0.015 0.000 2.624 70 T HA -0.267 4.080 4.350 -0.006 0.000 0.268 70 T C 1.467 176.220 174.700 0.087 0.000 1.041 70 T CA 1.820 63.941 62.100 0.034 0.000 1.159 70 T CB -0.468 68.413 68.868 0.022 0.000 0.863 70 T HN 0.708 nan 8.240 nan 0.000 0.434 71 W N 1.413 122.683 121.300 -0.051 0.000 2.321 71 W HA -0.200 4.463 4.660 0.005 0.000 0.306 71 W C 2.141 178.640 176.519 -0.033 0.000 1.217 71 W CA 0.889 58.211 57.345 -0.039 0.000 1.257 71 W CB -0.585 28.850 29.460 -0.042 0.000 1.145 71 W HN -0.017 nan 8.180 nan 0.000 0.509 72 V N 0.727 120.787 119.914 0.244 0.000 2.427 72 V HA -0.193 3.923 4.120 -0.006 0.000 0.248 72 V C 2.349 178.395 176.094 -0.080 0.000 1.051 72 V CA 2.063 64.417 62.300 0.089 0.000 1.048 72 V CB -1.489 30.429 31.823 0.160 0.000 0.666 72 V HN 0.420 nan 8.190 nan 0.000 0.456 73 G N -1.354 107.419 108.800 -0.047 0.000 2.534 73 G HA2 -0.141 3.816 3.960 -0.006 0.000 0.217 73 G HA3 -0.141 3.816 3.960 -0.006 0.000 0.217 73 G C 1.525 176.358 174.900 -0.111 0.000 1.128 73 G CA 1.193 46.257 45.100 -0.061 0.000 0.784 73 G HN 0.477 nan 8.290 nan 0.000 0.542 74 T N 0.468 114.915 114.554 -0.177 0.000 3.065 74 T HA 0.139 4.485 4.350 -0.006 0.000 0.252 74 T C 1.078 175.600 174.700 -0.298 0.000 1.099 74 T CA -0.180 61.796 62.100 -0.207 0.000 1.063 74 T CB 0.116 68.861 68.868 -0.205 0.000 0.948 74 T HN 0.218 nan 8.240 nan 0.000 0.506 75 N N 0.520 118.977 118.700 -0.405 0.000 2.823 75 N HA 0.497 5.233 4.740 -0.006 0.000 0.324 75 N C -0.100 175.265 175.510 -0.240 0.000 1.336 75 N CA -0.603 52.207 53.050 -0.399 0.000 0.861 75 N CB 1.185 39.266 38.487 -0.676 0.000 1.157 75 N HN -0.125 nan 8.380 nan 0.000 0.585 76 L N -0.409 120.701 121.223 -0.188 0.000 2.583 76 L HA -0.194 4.143 4.340 -0.006 0.000 0.464 76 L C -0.371 176.450 176.870 -0.082 0.000 0.736 76 L CA 1.305 56.077 54.840 -0.113 0.000 2.687 76 L CB -1.902 40.098 42.059 -0.097 0.000 1.013 76 L HN 0.929 nan 8.230 nan 0.000 0.629 77 E N -0.175 119.972 120.200 -0.088 0.000 2.149 77 E HA -0.145 4.201 4.350 -0.006 0.000 0.191 77 E C -0.109 176.461 176.600 -0.050 0.000 1.384 77 E CA 1.443 57.806 56.400 -0.063 0.000 0.698 77 E CB -1.490 28.179 29.700 -0.052 0.000 1.086 77 E HN 0.630 nan 8.360 nan 0.000 0.338 78 D N -1.098 119.272 120.400 -0.051 0.000 2.769 78 D HA 0.314 4.950 4.640 -0.006 0.000 0.309 78 D C -2.483 173.795 176.300 -0.036 0.000 1.315 78 D CA -0.542 53.436 54.000 -0.038 0.000 0.780 78 D CB 1.185 41.964 40.800 -0.035 0.000 1.312 78 D HN 0.066 nan 8.370 nan 0.000 0.437 79 P HA 0.344 nan 4.420 nan 0.000 0.256 79 P C -0.797 176.494 177.300 -0.014 0.000 1.054 79 P CA 0.221 63.309 63.100 -0.020 0.000 1.117 79 P CB 0.625 32.316 31.700 -0.015 0.000 1.070 80 A N -0.331 122.482 122.820 -0.012 0.000 2.340 80 A HA 0.651 4.968 4.320 -0.006 0.000 0.268 80 A C 0.926 178.502 177.584 -0.013 0.000 1.100 80 A CA 0.837 52.870 52.037 -0.008 0.000 0.803 80 A CB -0.095 18.901 19.000 -0.006 0.000 1.043 80 A HN 0.081 nan 8.150 nan 0.000 0.488 81 S N 0.059 115.753 115.700 -0.009 0.000 1.226 81 S HA -0.167 4.300 4.470 -0.006 0.000 0.253 81 S C 1.710 176.305 174.600 -0.009 0.000 0.581 81 S CA 0.954 59.145 58.200 -0.015 0.000 0.983 81 S CB -1.250 61.935 63.200 -0.025 0.000 0.923 81 S HN 0.825 nan 8.310 nan 0.000 0.488 82 R N 2.036 122.529 120.500 -0.011 0.000 2.073 82 R HA 0.015 4.352 4.340 -0.006 0.000 0.234 82 R C 1.639 177.947 176.300 0.014 0.000 1.134 82 R CA 2.047 58.144 56.100 -0.005 0.000 0.952 82 R CB -0.498 29.792 30.300 -0.015 0.000 0.850 82 R HN 0.518 nan 8.270 nan 0.000 0.433 83 D N 0.525 120.933 120.400 0.013 0.000 2.126 83 D HA -0.219 4.417 4.640 -0.006 0.000 0.190 83 D C 1.929 178.254 176.300 0.041 0.000 1.001 83 D CA 1.433 55.448 54.000 0.025 0.000 0.841 83 D CB -0.392 40.419 40.800 0.019 0.000 0.949 83 D HN 0.193 nan 8.370 nan 0.000 0.446 84 L N 0.399 121.643 121.223 0.036 0.000 2.046 84 L HA -0.153 4.184 4.340 -0.006 0.000 0.208 84 L C 2.684 179.606 176.870 0.087 0.000 1.077 84 L CA 0.590 55.461 54.840 0.051 0.000 0.747 84 L CB -0.433 41.639 42.059 0.021 0.000 0.896 84 L HN -0.061 nan 8.230 nan 0.000 0.432 85 V N -0.651 119.302 119.914 0.066 0.000 2.255 85 V HA -0.277 3.840 4.120 -0.006 0.000 0.247 85 V C 2.474 178.655 176.094 0.145 0.000 1.051 85 V CA 1.736 64.097 62.300 0.102 0.000 1.018 85 V CB -0.371 31.488 31.823 0.059 0.000 0.641 85 V HN 0.191 nan 8.190 nan 0.000 0.445 86 V N 0.319 120.289 119.914 0.094 0.000 2.278 86 V HA -0.317 3.799 4.120 -0.006 0.000 0.251 86 V C 2.518 178.678 176.094 0.109 0.000 1.062 86 V CA 2.658 65.012 62.300 0.090 0.000 1.038 86 V CB -0.875 30.987 31.823 0.064 0.000 0.646 86 V HN 0.608 nan 8.190 nan 0.000 0.447 87 S N -1.607 114.160 115.700 0.112 0.000 2.387 87 S HA -0.161 4.306 4.470 -0.006 0.000 0.226 87 S C 1.795 176.480 174.600 0.142 0.000 1.026 87 S CA 1.437 59.703 58.200 0.110 0.000 0.972 87 S CB -0.446 62.811 63.200 0.094 0.000 0.814 87 S HN 0.695 nan 8.310 nan 0.000 0.477 88 Y N 2.847 123.174 120.300 0.046 0.000 2.145 88 Y HA -0.163 4.382 4.550 -0.008 0.000 0.286 88 Y C 2.152 178.091 175.900 0.066 0.000 1.145 88 Y CA 1.114 59.244 58.100 0.050 0.000 1.148 88 Y CB -0.666 37.818 38.460 0.041 0.000 0.981 88 Y HN 0.006 nan 8.280 nan 0.000 0.507 89 V N 1.319 121.299 119.914 0.110 0.000 2.220 89 V HA -0.377 3.740 4.120 -0.006 0.000 0.246 89 V C 2.200 178.309 176.094 0.024 0.000 1.049 89 V CA 2.309 64.623 62.300 0.023 0.000 1.003 89 V CB -0.904 30.979 31.823 0.100 0.000 0.634 89 V HN 0.475 nan 8.190 nan 0.000 0.444 90 N N -0.005 118.743 118.700 0.081 0.000 2.184 90 N HA -0.176 4.561 4.740 -0.006 0.000 0.190 90 N C 1.784 177.318 175.510 0.040 0.000 1.011 90 N CA 2.134 55.236 53.050 0.088 0.000 0.867 90 N CB -0.425 38.113 38.487 0.084 0.000 0.993 90 N HN 0.511 nan 8.380 nan 0.000 0.433 91 T N 0.063 114.611 114.554 -0.009 0.000 3.035 91 T HA 0.104 4.451 4.350 -0.006 0.000 0.259 91 T C 1.188 175.833 174.700 -0.092 0.000 1.078 91 T CA 0.634 62.713 62.100 -0.035 0.000 1.132 91 T CB 0.174 69.026 68.868 -0.026 0.000 0.900 91 T HN 0.313 nan 8.240 nan 0.000 0.480 92 N N 0.034 118.613 118.700 -0.203 0.000 2.831 92 N HA 0.113 4.849 4.740 -0.006 0.000 0.233 92 N C 1.732 177.205 175.510 -0.062 0.000 1.031 92 N CA 0.246 53.171 53.050 -0.209 0.000 1.198 92 N CB -0.096 38.108 38.487 -0.471 0.000 1.595 92 N HN -0.051 nan 8.380 nan 0.000 0.588 93 V N 0.903 120.796 119.914 -0.035 0.000 2.427 93 V HA -0.048 4.068 4.120 -0.006 0.000 0.248 93 V C 2.308 178.617 176.094 0.359 0.000 1.051 93 V CA 2.039 64.455 62.300 0.193 0.000 1.048 93 V CB -1.460 30.479 31.823 0.193 0.000 0.666 93 V HN 0.481 nan 8.190 nan 0.000 0.456 94 G N 0.127 109.103 108.800 0.292 0.000 2.476 94 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.218 94 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.218 94 G C 1.661 176.635 174.900 0.124 0.000 1.164 94 G CA 1.311 46.607 45.100 0.326 0.000 0.768 94 G HN 0.482 nan 8.290 nan 0.000 0.560 95 L N 0.128 121.387 121.223 0.059 0.000 2.093 95 L HA 0.050 4.387 4.340 -0.006 0.000 0.208 95 L C 2.820 179.642 176.870 -0.080 0.000 1.085 95 L CA 1.833 56.656 54.840 -0.028 0.000 0.755 95 L CB -0.292 41.751 42.059 -0.028 0.000 0.904 95 L HN 0.247 nan 8.230 nan 0.000 0.435 96 K N -0.226 120.177 120.400 0.006 0.000 2.063 96 K HA -0.248 4.069 4.320 -0.006 0.000 0.208 96 K C 1.960 178.477 176.600 -0.139 0.000 1.048 96 K CA 1.992 58.252 56.287 -0.045 0.000 0.928 96 K CB -0.310 32.214 32.500 0.040 0.000 0.713 96 K HN 0.300 nan 8.250 nan 0.000 0.442 97 F N 0.812 120.735 119.950 -0.045 0.000 2.367 97 F HA 0.023 4.545 4.527 -0.009 0.000 0.298 97 F C 2.428 178.111 175.800 -0.194 0.000 1.094 97 F CA 0.733 58.678 58.000 -0.091 0.000 1.409 97 F CB 0.098 39.061 39.000 -0.061 0.000 1.064 97 F HN -0.027 nan 8.300 nan 0.000 0.528 98 R N -0.028 120.398 120.500 -0.123 0.000 2.092 98 R HA -0.146 4.190 4.340 -0.006 0.000 0.231 98 R C 2.037 178.197 176.300 -0.232 0.000 1.119 98 R CA 1.293 57.303 56.100 -0.151 0.000 0.970 98 R CB -0.414 29.801 30.300 -0.141 0.000 0.864 98 R HN 0.402 nan 8.270 nan 0.000 0.440 99 Q N 0.350 119.875 119.800 -0.459 0.000 2.046 99 Q HA -0.155 4.181 4.340 -0.006 0.000 0.200 99 Q C 2.102 178.140 176.000 0.063 0.000 0.975 99 Q CA 1.121 56.611 55.803 -0.522 0.000 0.836 99 Q CB -0.165 28.230 28.738 -0.571 0.000 0.896 99 Q HN 0.131 nan 8.270 nan 0.000 0.428 100 L N 0.711 121.936 121.223 0.003 0.000 1.994 100 L HA -0.167 4.170 4.340 -0.006 0.000 0.208 100 L C 1.972 178.935 176.870 0.154 0.000 1.071 100 L CA 1.672 56.528 54.840 0.026 0.000 0.745 100 L CB -0.542 41.331 42.059 -0.310 0.000 0.892 100 L HN 0.218 nan 8.230 nan 0.000 0.431 101 L N -2.211 119.078 121.223 0.111 0.000 2.046 101 L HA -0.246 4.090 4.340 -0.006 0.000 0.208 101 L C 2.428 179.411 176.870 0.188 0.000 1.077 101 L CA 1.712 56.636 54.840 0.141 0.000 0.747 101 L CB -0.859 41.248 42.059 0.080 0.000 0.896 101 L HN 0.525 nan 8.230 nan 0.000 0.432 102 W N 0.566 121.917 121.300 0.084 0.000 2.363 102 W HA -0.292 4.364 4.660 -0.007 0.000 0.296 102 W C 2.403 179.031 176.519 0.181 0.000 1.212 102 W CA 1.345 58.783 57.345 0.156 0.000 1.260 102 W CB -0.312 29.335 29.460 0.313 0.000 1.131 102 W HN 0.091 nan 8.180 nan 0.000 0.530 103 F N 0.293 120.339 119.950 0.161 0.000 2.084 103 F HA -0.218 4.306 4.527 -0.006 0.000 0.296 103 F C 2.707 178.271 175.800 -0.392 0.000 1.111 103 F CA 2.519 60.425 58.000 -0.156 0.000 1.224 103 F CB -0.921 38.130 39.000 0.084 0.000 0.991 103 F HN -0.125 nan 8.300 nan 0.000 0.471 104 H N 0.183 119.198 119.070 -0.093 0.000 2.363 104 H HA -0.023 4.529 4.556 -0.006 0.000 0.301 104 H C 2.536 177.580 175.328 -0.472 0.000 1.074 104 H CA 1.923 57.782 56.048 -0.315 0.000 1.354 104 H CB -0.517 29.157 29.762 -0.146 0.000 1.397 104 H HN 0.333 nan 8.280 nan 0.000 0.516 105 I N 0.267 120.701 120.570 -0.226 0.000 2.208 105 I HA -0.253 3.913 4.170 -0.006 0.000 0.245 105 I C 2.432 178.334 176.117 -0.359 0.000 1.097 105 I CA 1.029 62.160 61.300 -0.281 0.000 1.363 105 I CB -0.174 37.761 38.000 -0.108 0.000 1.051 105 I HN 0.062 nan 8.210 nan 0.000 0.413 106 S N -0.324 115.076 115.700 -0.501 0.000 2.383 106 S HA -0.172 4.295 4.470 -0.006 0.000 0.227 106 S C 2.104 176.469 174.600 -0.392 0.000 1.026 106 S CA 1.181 59.105 58.200 -0.461 0.000 0.981 106 S CB -0.339 62.246 63.200 -1.026 0.000 0.818 106 S HN 0.494 nan 8.310 nan 0.000 0.472 107 C N 1.216 120.114 119.300 -0.670 0.000 2.432 107 C HA 0.106 4.563 4.460 -0.006 0.000 0.280 107 C C 2.391 177.037 174.990 -0.572 0.000 1.353 107 C CA 0.306 58.894 59.018 -0.716 0.000 1.766 107 C CB -1.398 25.608 27.740 -1.223 0.000 1.924 107 C HN 0.537 nan 8.230 nan 0.000 0.509 108 L N -0.076 120.796 121.223 -0.585 0.000 2.109 108 L HA -0.100 4.237 4.340 -0.006 0.000 0.207 108 L C 2.593 179.295 176.870 -0.280 0.000 1.086 108 L CA 1.546 56.055 54.840 -0.552 0.000 0.760 108 L CB -0.923 40.521 42.059 -1.025 0.000 0.910 108 L HN 0.352 nan 8.230 nan 0.000 0.437 109 T N -1.018 113.397 114.554 -0.232 0.000 2.937 109 T HA -0.008 4.338 4.350 -0.006 0.000 0.260 109 T C 1.263 175.623 174.700 -0.567 0.000 1.051 109 T CA 1.044 62.962 62.100 -0.304 0.000 1.141 109 T CB -0.017 68.607 68.868 -0.406 0.000 0.879 109 T HN 0.133 nan 8.240 nan 0.000 0.459 110 F N 0.710 120.555 119.950 -0.174 0.000 2.724 110 F HA 0.484 5.007 4.527 -0.006 0.000 0.306 110 F C 1.372 177.088 175.800 -0.140 0.000 1.100 110 F CA -0.152 57.760 58.000 -0.147 0.000 1.255 110 F CB 0.390 39.286 39.000 -0.174 0.000 1.072 110 F HN 0.229 nan 8.300 nan 0.000 0.589 111 G N 1.098 109.867 108.800 -0.051 0.000 2.879 111 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.686 111 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.686 111 G C 0.441 175.284 174.900 -0.095 0.000 1.115 111 G CA -0.258 44.797 45.100 -0.075 0.000 0.770 111 G HN 0.231 nan 8.290 nan 0.000 0.601 112 R N 0.726 121.161 120.500 -0.109 0.000 2.112 112 R HA -0.168 4.168 4.340 -0.006 0.000 0.242 112 R C 2.307 178.620 176.300 0.021 0.000 1.137 112 R CA 2.498 58.562 56.100 -0.061 0.000 0.944 112 R CB -0.251 30.148 30.300 0.165 0.000 0.857 112 R HN 0.794 nan 8.270 nan 0.000 0.435 113 E N -1.139 119.096 120.200 0.058 0.000 2.204 113 E HA -0.121 4.225 4.350 -0.006 0.000 0.194 113 E C 1.790 178.432 176.600 0.070 0.000 0.989 113 E CA 1.539 57.985 56.400 0.077 0.000 0.824 113 E CB 0.121 29.865 29.700 0.073 0.000 0.756 113 E HN 0.424 nan 8.360 nan 0.000 0.477 114 T N 0.406 114.991 114.554 0.051 0.000 2.674 114 T HA -0.141 4.205 4.350 -0.006 0.000 0.265 114 T C 2.051 176.786 174.700 0.058 0.000 1.039 114 T CA 1.239 63.372 62.100 0.054 0.000 1.150 114 T CB -0.253 68.656 68.868 0.068 0.000 0.864 114 T HN -0.006 nan 8.240 nan 0.000 0.427 115 V N 2.019 121.937 119.914 0.005 0.000 2.282 115 V HA -0.180 3.937 4.120 -0.006 0.000 0.249 115 V C 2.554 178.774 176.094 0.211 0.000 1.057 115 V CA 1.638 63.963 62.300 0.042 0.000 1.032 115 V CB -0.906 30.790 31.823 -0.212 0.000 0.645 115 V HN 0.451 nan 8.190 nan 0.000 0.447 116 L N -0.385 120.947 121.223 0.181 0.000 2.079 116 L HA -0.225 4.112 4.340 -0.006 0.000 0.210 116 L C 2.587 179.556 176.870 0.165 0.000 1.081 116 L CA 1.823 56.790 54.840 0.211 0.000 0.752 116 L CB -0.775 41.397 42.059 0.189 0.000 0.896 116 L HN 0.422 nan 8.230 nan 0.000 0.433 117 E N -0.636 119.649 120.200 0.142 0.000 2.072 117 E HA -0.257 4.089 4.350 -0.006 0.000 0.191 117 E C 2.074 178.758 176.600 0.140 0.000 0.985 117 E CA 1.371 57.842 56.400 0.118 0.000 0.801 117 E CB -0.231 29.527 29.700 0.097 0.000 0.750 117 E HN 0.429 nan 8.360 nan 0.000 0.452 118 Y N 1.649 121.984 120.300 0.057 0.000 2.165 118 Y HA -0.228 4.319 4.550 -0.006 0.000 0.286 118 Y C 1.886 177.864 175.900 0.130 0.000 1.155 118 Y CA 1.355 59.492 58.100 0.062 0.000 1.164 118 Y CB -0.220 38.265 38.460 0.042 0.000 0.978 118 Y HN -0.055 nan 8.280 nan 0.000 0.513 119 L N -0.955 120.348 121.223 0.132 0.000 1.994 119 L HA -0.220 4.117 4.340 -0.006 0.000 0.208 119 L C 2.661 179.538 176.870 0.012 0.000 1.071 119 L CA 1.523 56.391 54.840 0.047 0.000 0.745 119 L CB -1.086 41.074 42.059 0.168 0.000 0.892 119 L HN 0.270 nan 8.230 nan 0.000 0.431 120 V N -1.092 118.848 119.914 0.044 0.000 2.343 120 V HA -0.284 3.832 4.120 -0.006 0.000 0.247 120 V C 2.514 178.630 176.094 0.037 0.000 1.051 120 V CA 2.377 64.698 62.300 0.035 0.000 1.036 120 V CB 0.073 31.919 31.823 0.038 0.000 0.654 120 V HN 0.463 nan 8.190 nan 0.000 0.451 121 S N -0.163 115.542 115.700 0.009 0.000 2.354 121 S HA -0.205 4.262 4.470 -0.006 0.000 0.219 121 S C 1.708 176.320 174.600 0.020 0.000 1.035 121 S CA 2.029 60.225 58.200 -0.006 0.000 1.037 121 S CB -0.780 62.384 63.200 -0.061 0.000 0.956 121 S HN 0.721 nan 8.310 nan 0.000 0.428 122 F N 2.043 121.814 119.950 -0.298 0.000 2.115 122 F HA -0.224 4.300 4.527 -0.005 0.000 0.300 122 F C 2.461 178.269 175.800 0.013 0.000 1.092 122 F CA 1.120 58.937 58.000 -0.306 0.000 1.245 122 F CB -0.583 38.014 39.000 -0.672 0.000 0.995 122 F HN 0.355 nan 8.300 nan 0.000 0.481 123 G N -1.026 107.972 108.800 0.331 0.000 2.479 123 G HA2 -0.207 3.750 3.960 -0.006 0.000 0.220 123 G HA3 -0.207 3.750 3.960 -0.006 0.000 0.220 123 G C 1.555 176.697 174.900 0.403 0.000 1.115 123 G CA 1.012 46.395 45.100 0.472 0.000 0.757 123 G HN 0.350 nan 8.290 nan 0.000 0.560 124 V N -0.800 119.264 119.914 0.250 0.000 2.331 124 V HA 0.017 4.133 4.120 -0.006 0.000 0.242 124 V C 2.118 178.331 176.094 0.199 0.000 1.034 124 V CA 1.309 63.712 62.300 0.171 0.000 1.027 124 V CB -0.389 31.496 31.823 0.103 0.000 0.667 124 V HN 0.663 nan 8.190 nan 0.000 0.457 125 W N 0.234 121.530 121.300 -0.006 0.000 2.538 125 W HA -0.110 4.546 4.660 -0.006 0.000 0.254 125 W C 1.767 178.273 176.519 -0.022 0.000 1.249 125 W CA 0.979 58.288 57.345 -0.059 0.000 1.253 125 W CB 0.133 29.482 29.460 -0.184 0.000 1.130 125 W HN 0.152 nan 8.180 nan 0.000 0.618 126 I N 0.570 121.313 120.570 0.288 0.000 3.226 126 I HA -0.009 4.158 4.170 -0.006 0.000 0.277 126 I C 1.502 177.593 176.117 -0.042 0.000 1.243 126 I CA 0.995 62.337 61.300 0.071 0.000 1.459 126 I CB -0.742 37.278 38.000 0.033 0.000 1.093 126 I HN 0.067 nan 8.210 nan 0.000 0.453 127 R N -0.155 120.386 120.500 0.068 0.000 2.437 127 R HA 0.153 4.489 4.340 -0.006 0.000 0.257 127 R C 0.093 176.362 176.300 -0.051 0.000 0.927 127 R CA 0.041 56.173 56.100 0.053 0.000 1.078 127 R CB 0.433 30.813 30.300 0.134 0.000 1.161 127 R HN 0.087 nan 8.270 nan 0.000 0.529 128 T N 4.324 118.795 114.554 -0.138 0.000 2.727 128 T HA 0.188 4.535 4.350 -0.006 0.000 0.298 128 T C -2.384 172.173 174.700 -0.238 0.000 0.942 128 T CA -1.532 60.470 62.100 -0.164 0.000 0.997 128 T CB 1.124 69.889 68.868 -0.172 0.000 0.917 128 T HN -0.005 nan 8.240 nan 0.000 0.487 129 P HA -0.057 nan 4.420 nan 0.000 0.262 129 P C -1.768 175.409 177.300 -0.204 0.000 1.151 129 P CA -0.904 62.104 63.100 -0.153 0.000 0.757 129 P CB 0.140 31.780 31.700 -0.099 0.000 0.754 130 P HA -0.197 nan 4.420 nan 0.000 0.224 130 P C 1.115 178.322 177.300 -0.155 0.000 1.142 130 P CA 1.535 64.498 63.100 -0.230 0.000 0.778 130 P CB -0.205 31.395 31.700 -0.166 0.000 0.764 131 A N 0.844 123.592 122.820 -0.120 0.000 1.855 131 A HA 0.193 4.510 4.320 -0.006 0.000 0.213 131 A C 2.085 179.626 177.584 -0.072 0.000 1.195 131 A CA 1.328 53.318 52.037 -0.079 0.000 0.610 131 A CB -1.119 17.844 19.000 -0.061 0.000 0.837 131 A HN 0.226 nan 8.150 nan 0.000 0.444 132 A N 0.386 123.155 122.820 -0.085 0.000 2.988 132 A HA 0.467 4.783 4.320 -0.006 0.000 0.288 132 A C 0.509 178.050 177.584 -0.071 0.000 1.385 132 A CA -0.327 51.673 52.037 -0.063 0.000 1.001 132 A CB -0.603 18.367 19.000 -0.051 0.000 1.071 132 A HN 0.599 nan 8.150 nan 0.000 0.608 133 R N -0.945 119.504 120.500 -0.085 0.000 2.651 133 R HA 0.606 4.942 4.340 -0.006 0.000 0.278 133 R C -3.423 172.928 176.300 0.086 0.000 1.010 133 R CA -1.716 54.361 56.100 -0.038 0.000 0.896 133 R CB 0.444 30.529 30.300 -0.358 0.000 1.211 133 R HN -0.065 nan 8.270 nan 0.000 0.456 134 P HA 0.023 nan 4.420 nan 0.000 0.266 134 P C -1.918 175.511 177.300 0.214 0.000 1.193 134 P CA -0.947 62.248 63.100 0.159 0.000 0.770 134 P CB 0.275 32.049 31.700 0.123 0.000 0.836 135 P HA -0.145 nan 4.420 nan 0.000 0.238 135 P C -0.455 176.940 177.300 0.158 0.000 1.175 135 P CA 1.287 64.459 63.100 0.119 0.000 0.757 135 P CB -0.283 31.453 31.700 0.061 0.000 0.839 136 N N -1.959 116.850 118.700 0.181 0.000 2.504 136 N HA 0.351 5.087 4.740 -0.006 0.000 0.268 136 N C -0.199 175.069 175.510 -0.403 0.000 1.184 136 N CA -0.689 52.350 53.050 -0.019 0.000 0.875 136 N CB 1.074 39.519 38.487 -0.070 0.000 1.630 136 N HN -0.198 nan 8.380 nan 0.000 0.486 137 A N 1.378 123.598 122.820 -1.000 0.000 2.845 137 A HA 0.320 4.637 4.320 -0.006 0.000 0.232 137 A C -1.297 175.510 177.584 -1.294 0.000 1.378 137 A CA 0.802 51.574 52.037 -2.109 0.000 1.130 137 A CB -1.154 16.619 19.000 -2.045 0.000 1.412 137 A HN 0.717 nan 8.150 nan 0.000 0.673 138 P HA 0.386 nan 4.420 nan 0.000 0.280 138 P C -0.574 176.630 177.300 -0.160 0.000 1.204 138 P CA -0.334 62.473 63.100 -0.488 0.000 0.908 138 P CB 0.261 31.709 31.700 -0.419 0.000 1.326 139 I N -1.850 118.699 120.570 -0.035 0.000 9.142 139 I HA -0.289 3.877 4.170 -0.006 0.000 0.126 139 I C 0.065 176.124 176.117 -0.096 0.000 1.859 139 I CA 0.507 61.849 61.300 0.070 0.000 2.052 139 I CB -0.757 37.227 38.000 -0.026 0.000 3.947 139 I HN -0.096 nan 8.210 nan 0.000 0.174 140 L N 0.000 120.976 121.223 -0.411 0.000 2.949 140 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 140 L CA 0.000 54.364 54.840 -0.794 0.000 0.813 140 L CB 0.000 41.254 42.059 -1.343 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502