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 3ii2_1_A DATA FIRST_RESID 5 DATA SEQUENCE SVVEYEVVSK NLTSKMSHEL LFSVKKRWFV KPFRHDRQLG KLHYKLLPGN DATA SEQUENCE YIKFGLYVLK NQDYARFEIA WVHVDKDGKI EERTVYSIET YWHIFIDIEN DATA SEQUENCE DLNCPYVLAK FIEMRPEFHK TAWVEESNYS IAEDDIQMVE SIKRYLERKI 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.592 174.600 -0.013 0.000 1.055 5 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 5 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 6 V N -1.208 118.693 119.914 -0.021 0.000 3.078 6 V HA 1.004 5.129 4.120 0.009 0.000 0.311 6 V C -0.834 175.248 176.094 -0.019 0.000 1.138 6 V CA -0.897 61.389 62.300 -0.023 0.000 1.007 6 V CB 1.885 33.682 31.823 -0.044 0.000 1.045 6 V HN 0.230 nan 8.190 nan 0.000 0.432 7 V N 1.832 121.740 119.914 -0.010 0.000 2.604 7 V HA 0.508 4.633 4.120 0.009 0.000 0.305 7 V C -0.001 176.126 176.094 0.055 0.000 1.043 7 V CA -0.515 61.794 62.300 0.015 0.000 0.888 7 V CB 1.610 33.442 31.823 0.014 0.000 0.995 7 V HN 1.037 nan 8.190 nan 0.000 0.429 8 E N 2.911 123.165 120.200 0.090 0.000 2.354 8 E HA 0.443 4.799 4.350 0.009 0.000 0.269 8 E C -1.525 175.244 176.600 0.282 0.000 1.036 8 E CA -0.206 56.303 56.400 0.182 0.000 0.876 8 E CB 1.434 31.227 29.700 0.155 0.000 1.009 8 E HN 0.604 nan 8.360 nan 0.000 0.416 9 Y N 1.097 121.516 120.300 0.199 0.000 2.480 9 Y HA 0.177 4.732 4.550 0.008 0.000 0.329 9 Y C -1.423 174.630 175.900 0.255 0.000 1.127 9 Y CA -0.723 57.472 58.100 0.160 0.000 1.037 9 Y CB 1.625 40.109 38.460 0.039 0.000 1.320 9 Y HN 0.566 nan 8.280 nan 0.000 0.446 10 E N 5.459 125.422 120.200 -0.395 0.000 2.238 10 E HA 0.729 5.085 4.350 0.009 0.000 0.267 10 E C -1.733 174.611 176.600 -0.427 0.000 0.887 10 E CA -0.940 55.288 56.400 -0.287 0.000 0.769 10 E CB 2.111 31.711 29.700 -0.168 0.000 1.187 10 E HN 0.639 nan 8.360 nan 0.000 0.416 11 V N 0.425 120.230 119.914 -0.182 0.000 3.141 11 V HA 0.651 4.776 4.120 0.009 0.000 0.312 11 V C -0.773 175.291 176.094 -0.050 0.000 1.157 11 V CA -0.904 61.355 62.300 -0.068 0.000 1.041 11 V CB 1.607 33.512 31.823 0.137 0.000 1.071 11 V HN 0.480 nan 8.190 nan 0.000 0.441 12 V N 1.606 121.533 119.914 0.022 0.000 2.509 12 V HA 0.697 4.822 4.120 0.009 0.000 0.284 12 V C 0.298 176.433 176.094 0.069 0.000 1.047 12 V CA 0.287 62.607 62.300 0.033 0.000 0.952 12 V CB 1.229 33.099 31.823 0.078 0.000 0.988 12 V HN 1.100 nan 8.190 nan 0.000 0.469 13 S N 4.717 120.444 115.700 0.046 0.000 2.737 13 S HA 0.640 5.116 4.470 0.009 0.000 0.269 13 S C -0.995 173.624 174.600 0.031 0.000 1.150 13 S CA -0.849 57.395 58.200 0.073 0.000 1.077 13 S CB 0.374 63.622 63.200 0.079 0.000 1.075 13 S HN 0.939 nan 8.310 nan 0.000 0.476 14 K N 2.139 122.557 120.400 0.030 0.000 2.578 14 K HA 0.526 4.852 4.320 0.009 0.000 0.269 14 K C -1.844 174.761 176.600 0.009 0.000 0.941 14 K CA -1.056 55.233 56.287 0.003 0.000 0.847 14 K CB 1.180 33.678 32.500 -0.004 0.000 1.397 14 K HN 0.299 nan 8.250 nan 0.000 0.422 15 N N 3.038 121.744 118.700 0.011 0.000 2.540 15 N HA 0.403 5.149 4.740 0.009 0.000 0.275 15 N C -1.385 174.194 175.510 0.114 0.000 1.053 15 N CA -0.509 52.577 53.050 0.059 0.000 0.876 15 N CB 0.889 39.420 38.487 0.073 0.000 1.284 15 N HN 0.738 nan 8.380 nan 0.000 0.518 16 L N 0.699 122.018 121.223 0.160 0.000 2.299 16 L HA 0.529 4.875 4.340 0.009 0.000 0.268 16 L C 1.710 178.810 176.870 0.383 0.000 1.012 16 L CA -0.896 54.098 54.840 0.258 0.000 0.816 16 L CB 0.574 42.727 42.059 0.157 0.000 1.355 16 L HN 0.306 nan 8.230 nan 0.000 0.457 17 T N -0.852 113.959 114.554 0.429 0.000 2.699 17 T HA -0.167 4.188 4.350 0.009 0.000 0.268 17 T C 1.577 176.356 174.700 0.132 0.000 1.036 17 T CA 2.074 64.328 62.100 0.257 0.000 1.147 17 T CB -0.175 68.805 68.868 0.188 0.000 0.862 17 T HN 0.775 nan 8.240 nan 0.000 0.446 18 S N 0.596 116.365 115.700 0.115 0.000 2.512 18 S HA 0.223 4.698 4.470 0.009 0.000 0.216 18 S C 0.370 174.999 174.600 0.048 0.000 1.006 18 S CA -0.595 57.648 58.200 0.071 0.000 0.915 18 S CB 0.046 63.282 63.200 0.059 0.000 0.824 18 S HN 0.713 nan 8.310 nan 0.000 0.497 19 K N 0.093 120.522 120.400 0.049 0.000 2.536 19 K HA 0.659 4.985 4.320 0.009 0.000 0.269 19 K C -1.541 175.059 176.600 -0.001 0.000 0.965 19 K CA -0.970 55.322 56.287 0.009 0.000 0.860 19 K CB 1.673 34.188 32.500 0.024 0.000 1.423 19 K HN 0.203 nan 8.250 nan 0.000 0.438 20 M N 1.588 121.151 119.600 -0.062 0.000 2.393 20 M HA 0.365 4.851 4.480 0.009 0.000 0.299 20 M C -1.749 174.534 176.300 -0.027 0.000 1.103 20 M CA -0.313 54.949 55.300 -0.063 0.000 0.910 20 M CB 2.581 35.087 32.600 -0.157 0.000 1.659 20 M HN 0.762 nan 8.290 nan 0.000 0.445 21 S N 2.908 118.627 115.700 0.031 0.000 2.596 21 S HA 0.433 4.908 4.470 0.009 0.000 0.318 21 S C -1.497 173.143 174.600 0.066 0.000 1.097 21 S CA -0.455 57.790 58.200 0.075 0.000 1.080 21 S CB 0.747 64.070 63.200 0.205 0.000 0.991 21 S HN 0.733 nan 8.310 nan 0.000 0.471 22 H N 2.262 121.243 119.070 -0.148 0.000 2.860 22 H HA 0.490 5.052 4.556 0.010 0.000 0.312 22 H C -0.849 174.523 175.328 0.073 0.000 0.995 22 H CA -0.415 55.591 56.048 -0.069 0.000 1.311 22 H CB 0.425 30.086 29.762 -0.169 0.000 1.478 22 H HN 0.561 nan 8.280 nan 0.000 0.508 23 E N 5.012 125.256 120.200 0.072 0.000 2.222 23 E HA 0.532 4.887 4.350 0.009 0.000 0.267 23 E C -0.901 175.828 176.600 0.215 0.000 0.884 23 E CA -0.939 55.529 56.400 0.114 0.000 0.764 23 E CB 2.652 32.438 29.700 0.143 0.000 1.169 23 E HN 0.446 nan 8.360 nan 0.000 0.413 24 L N 2.554 123.956 121.223 0.299 0.000 2.434 24 L HA 0.480 4.825 4.340 0.009 0.000 0.260 24 L C -0.934 176.112 176.870 0.292 0.000 0.983 24 L CA -0.845 54.227 54.840 0.387 0.000 0.820 24 L CB 1.775 44.129 42.059 0.492 0.000 1.361 24 L HN 0.350 nan 8.230 nan 0.000 0.410 25 L N 1.912 123.251 121.223 0.194 0.000 2.334 25 L HA 0.459 4.804 4.340 0.009 0.000 0.277 25 L C -1.073 175.864 176.870 0.112 0.000 1.075 25 L CA -0.272 54.526 54.840 -0.071 0.000 0.804 25 L CB 1.608 43.283 42.059 -0.640 0.000 1.174 25 L HN 0.420 nan 8.230 nan 0.000 0.438 26 F N 1.997 121.846 119.950 -0.168 0.000 2.493 26 F HA 0.313 4.846 4.527 0.009 0.000 0.329 26 F C 0.230 175.931 175.800 -0.166 0.000 1.126 26 F CA -0.462 57.404 58.000 -0.224 0.000 0.937 26 F CB 1.917 40.701 39.000 -0.361 0.000 1.146 26 F HN 0.348 nan 8.300 nan 0.000 0.442 27 S N 4.757 120.171 115.700 -0.477 0.000 2.481 27 S HA 0.229 4.705 4.470 0.009 0.000 0.276 27 S C 0.900 175.203 174.600 -0.496 0.000 1.247 27 S CA -0.587 57.373 58.200 -0.400 0.000 1.053 27 S CB 0.895 63.925 63.200 -0.284 0.000 0.925 27 S HN 0.632 nan 8.310 nan 0.000 0.491 28 V N 6.606 126.275 119.914 -0.409 0.000 2.295 28 V HA -0.147 3.978 4.120 0.009 0.000 0.246 28 V C 2.592 178.569 176.094 -0.196 0.000 1.049 28 V CA 2.245 64.411 62.300 -0.223 0.000 1.024 28 V CB -0.694 30.934 31.823 -0.326 0.000 0.648 28 V HN 0.939 nan 8.190 nan 0.000 0.447 29 K N 0.224 120.457 120.400 -0.279 0.000 2.026 29 K HA -0.188 4.137 4.320 0.009 0.000 0.208 29 K C 2.107 178.612 176.600 -0.159 0.000 1.048 29 K CA 1.640 57.812 56.287 -0.191 0.000 0.929 29 K CB -0.092 32.285 32.500 -0.206 0.000 0.713 29 K HN 0.366 nan 8.250 nan 0.000 0.439 30 K N 0.049 120.328 120.400 -0.202 0.000 2.400 30 K HA 0.089 4.415 4.320 0.009 0.000 0.194 30 K C -0.123 176.364 176.600 -0.188 0.000 1.033 30 K CA 0.162 56.352 56.287 -0.160 0.000 1.021 30 K CB 0.281 32.710 32.500 -0.119 0.000 0.808 30 K HN 0.151 nan 8.250 nan 0.000 0.505 31 R N -0.484 119.835 120.500 -0.302 0.000 3.422 31 R HA -0.203 4.142 4.340 0.009 0.000 0.267 31 R C -0.808 175.334 176.300 -0.262 0.000 1.074 31 R CA 0.768 56.725 56.100 -0.240 0.000 0.718 31 R CB -1.890 28.422 30.300 0.021 0.000 1.157 31 R HN 0.434 nan 8.270 nan 0.000 0.440 32 W N -0.864 119.793 121.300 -1.072 0.000 2.959 32 W HA 0.384 5.049 4.660 0.009 0.000 0.358 32 W C -0.910 175.130 176.519 -0.799 0.000 1.228 32 W CA -1.252 55.671 57.345 -0.702 0.000 1.183 32 W CB 1.129 30.511 29.460 -0.130 0.000 1.467 32 W HN -0.143 nan 8.180 nan 0.000 0.578 33 F N 2.043 121.574 119.950 -0.698 0.000 2.518 33 F HA 0.186 4.718 4.527 0.009 0.000 0.359 33 F C 0.906 176.614 175.800 -0.153 0.000 1.118 33 F CA 0.169 57.953 58.000 -0.360 0.000 1.287 33 F CB 0.104 38.855 39.000 -0.414 0.000 1.132 33 F HN -0.218 nan 8.300 nan 0.000 0.587 34 V N 2.952 122.931 119.914 0.110 0.000 2.686 34 V HA 0.076 4.202 4.120 0.009 0.000 0.295 34 V C 0.134 176.356 176.094 0.213 0.000 1.055 34 V CA -0.853 61.524 62.300 0.128 0.000 1.050 34 V CB 1.194 33.033 31.823 0.026 0.000 0.984 34 V HN 0.572 nan 8.190 nan 0.000 0.482 35 K N 6.935 127.419 120.400 0.140 0.000 2.312 35 K HA 0.350 4.676 4.320 0.009 0.000 0.287 35 K C -2.545 174.055 176.600 0.001 0.000 1.062 35 K CA -1.252 55.031 56.287 -0.007 0.000 0.934 35 K CB 0.790 33.289 32.500 -0.000 0.000 1.027 35 K HN 0.368 nan 8.250 nan 0.000 0.478 36 P HA 0.070 nan 4.420 nan 0.000 0.274 36 P C -0.369 176.872 177.300 -0.099 0.000 1.231 36 P CA -0.300 62.526 63.100 -0.455 0.000 0.790 36 P CB 0.280 31.531 31.700 -0.749 0.000 0.951 37 F N 0.573 120.515 119.950 -0.015 0.000 2.698 37 F HA 0.379 4.913 4.527 0.012 0.000 0.295 37 F C 0.616 176.549 175.800 0.220 0.000 1.124 37 F CA -0.041 58.032 58.000 0.121 0.000 1.426 37 F CB 0.377 39.432 39.000 0.092 0.000 1.120 37 F HN 0.136 nan 8.300 nan 0.000 0.583 38 R N 1.208 121.408 120.500 -0.499 0.000 2.604 38 R HA 0.214 4.559 4.340 0.009 0.000 0.261 38 R C -1.726 174.555 176.300 -0.031 0.000 1.080 38 R CA -0.667 55.239 56.100 -0.324 0.000 0.917 38 R CB 1.005 30.881 30.300 -0.707 0.000 1.252 38 R HN 0.409 nan 8.270 nan 0.000 0.456 39 H N 0.865 119.968 119.070 0.056 0.000 2.622 39 H HA 0.421 4.982 4.556 0.009 0.000 0.363 39 H C -1.477 173.841 175.328 -0.015 0.000 1.151 39 H CA -0.850 55.232 56.048 0.056 0.000 1.184 39 H CB 2.488 32.349 29.762 0.165 0.000 1.643 39 H HN 0.525 nan 8.280 nan 0.000 0.531 40 D N 2.208 122.648 120.400 0.067 0.000 2.446 40 D HA 0.201 4.847 4.640 0.009 0.000 0.251 40 D C 0.643 176.954 176.300 0.019 0.000 1.137 40 D CA -0.601 53.406 54.000 0.012 0.000 0.890 40 D CB 0.776 41.610 40.800 0.056 0.000 1.071 40 D HN 0.602 nan 8.370 nan 0.000 0.528 41 R N 1.493 122.008 120.500 0.025 0.000 2.189 41 R HA -0.067 4.279 4.340 0.009 0.000 0.223 41 R C 1.577 177.839 176.300 -0.064 0.000 1.092 41 R CA 0.761 56.859 56.100 -0.003 0.000 0.989 41 R CB 0.264 30.567 30.300 0.006 0.000 0.876 41 R HN 0.454 nan 8.270 nan 0.000 0.457 42 Q N 0.683 120.445 119.800 -0.064 0.000 2.049 42 Q HA -0.052 4.294 4.340 0.009 0.000 0.198 42 Q C 2.076 178.028 176.000 -0.081 0.000 0.971 42 Q CA 1.242 56.994 55.803 -0.085 0.000 0.833 42 Q CB -0.045 28.653 28.738 -0.066 0.000 0.896 42 Q HN 0.387 nan 8.270 nan 0.000 0.434 43 L N -0.656 120.537 121.223 -0.050 0.000 2.529 43 L HA 0.243 4.589 4.340 0.009 0.000 0.223 43 L C 0.690 177.532 176.870 -0.046 0.000 1.113 43 L CA 0.312 55.126 54.840 -0.042 0.000 0.861 43 L CB -0.080 41.968 42.059 -0.017 0.000 1.012 43 L HN 0.323 nan 8.230 nan 0.000 0.461 44 G N 1.752 110.525 108.800 -0.046 0.000 2.368 44 G HA2 -0.244 3.722 3.960 0.009 0.000 0.290 44 G HA3 -0.244 3.722 3.960 0.009 0.000 0.290 44 G C -0.213 174.661 174.900 -0.042 0.000 1.098 44 G CA 0.039 45.117 45.100 -0.038 0.000 1.073 44 G HN 0.379 nan 8.290 nan 0.000 0.511 45 K N -0.760 119.599 120.400 -0.068 0.000 2.477 45 K HA 0.766 5.092 4.320 0.009 0.000 0.255 45 K C -0.229 176.242 176.600 -0.215 0.000 0.952 45 K CA -0.963 55.219 56.287 -0.175 0.000 0.826 45 K CB 2.162 34.485 32.500 -0.296 0.000 1.331 45 K HN 0.137 nan 8.250 nan 0.000 0.437 46 L N 2.438 123.483 121.223 -0.297 0.000 2.362 46 L HA 0.446 4.792 4.340 0.009 0.000 0.275 46 L C -0.634 175.903 176.870 -0.555 0.000 0.998 46 L CA -0.901 53.751 54.840 -0.313 0.000 0.820 46 L CB 1.402 43.328 42.059 -0.222 0.000 1.270 46 L HN 0.500 nan 8.230 nan 0.000 0.415 47 H N 2.710 121.555 119.070 -0.376 0.000 2.469 47 H HA 0.440 5.001 4.556 0.008 0.000 0.342 47 H C -1.346 173.792 175.328 -0.317 0.000 1.115 47 H CA -0.409 55.449 56.048 -0.317 0.000 1.204 47 H CB 1.933 31.410 29.762 -0.475 0.000 1.492 47 H HN 0.371 nan 8.280 nan 0.000 0.499 48 Y N 0.684 121.212 120.300 0.379 0.000 2.485 48 Y HA 0.303 4.858 4.550 0.009 0.000 0.345 48 Y C 0.222 176.369 175.900 0.412 0.000 0.998 48 Y CA -0.897 57.456 58.100 0.422 0.000 1.059 48 Y CB 1.988 40.564 38.460 0.193 0.000 1.234 48 Y HN 0.304 nan 8.280 nan 0.000 0.461 49 K N 3.707 124.353 120.400 0.411 0.000 2.367 49 K HA 0.535 4.861 4.320 0.009 0.000 0.263 49 K C -1.439 175.192 176.600 0.051 0.000 1.000 49 K CA -0.311 56.027 56.287 0.085 0.000 0.891 49 K CB 1.012 33.409 32.500 -0.172 0.000 1.117 49 K HN 0.498 nan 8.250 nan 0.000 0.443 50 L N 4.624 125.837 121.223 -0.018 0.000 2.307 50 L HA 0.438 4.784 4.340 0.009 0.000 0.284 50 L C -0.025 176.831 176.870 -0.024 0.000 1.023 50 L CA -1.050 53.716 54.840 -0.123 0.000 0.810 50 L CB 1.117 42.919 42.059 -0.428 0.000 1.231 50 L HN 0.408 nan 8.230 nan 0.000 0.423 51 L N 3.988 125.248 121.223 0.062 0.000 2.461 51 L HA 0.189 4.535 4.340 0.009 0.000 0.272 51 L C -1.917 175.002 176.870 0.082 0.000 1.197 51 L CA -1.587 53.289 54.840 0.061 0.000 0.836 51 L CB 0.231 42.323 42.059 0.055 0.000 1.105 51 L HN 0.299 nan 8.230 nan 0.000 0.477 52 P HA 0.166 nan 4.420 nan 0.000 0.266 52 P C 0.080 177.339 177.300 -0.068 0.000 1.193 52 P CA 0.353 63.445 63.100 -0.014 0.000 0.770 52 P CB 0.681 32.366 31.700 -0.026 0.000 0.836 53 G N 1.850 110.548 108.800 -0.170 0.000 2.320 53 G HA2 -0.003 3.963 3.960 0.009 0.000 0.274 53 G HA3 -0.003 3.963 3.960 0.009 0.000 0.274 53 G C -1.623 172.947 174.900 -0.551 0.000 1.324 53 G CA -0.886 44.003 45.100 -0.351 0.000 0.957 53 G HN 0.520 nan 8.290 nan 0.000 0.481 54 N N -0.460 117.791 118.700 -0.748 0.000 2.399 54 N HA 0.717 5.462 4.740 0.009 0.000 0.295 54 N C -1.475 173.284 175.510 -1.252 0.000 1.048 54 N CA -0.440 52.075 53.050 -0.890 0.000 0.886 54 N CB 1.697 39.755 38.487 -0.715 0.000 1.185 54 N HN 0.483 nan 8.380 nan 0.000 0.487 55 Y N 0.413 120.218 120.300 -0.825 0.000 2.581 55 Y HA 0.540 5.093 4.550 0.006 0.000 0.345 55 Y C -0.464 175.020 175.900 -0.692 0.000 1.036 55 Y CA -0.907 56.811 58.100 -0.635 0.000 1.042 55 Y CB 1.578 39.713 38.460 -0.542 0.000 1.289 55 Y HN 0.222 nan 8.280 nan 0.000 0.471 56 I N 2.116 122.489 120.570 -0.329 0.000 2.404 56 I HA 0.353 4.529 4.170 0.009 0.000 0.293 56 I C -0.690 175.157 176.117 -0.451 0.000 0.992 56 I CA -0.882 60.167 61.300 -0.418 0.000 1.149 56 I CB 1.826 39.520 38.000 -0.510 0.000 1.315 56 I HN 0.435 nan 8.210 nan 0.000 0.446 57 K N 6.443 126.601 120.400 -0.404 0.000 2.265 57 K HA 0.480 4.806 4.320 0.009 0.000 0.267 57 K C -1.436 174.889 176.600 -0.459 0.000 0.994 57 K CA -0.411 55.690 56.287 -0.311 0.000 0.860 57 K CB 0.781 33.227 32.500 -0.090 0.000 1.099 57 K HN 0.239 nan 8.250 nan 0.000 0.448 58 F N 1.862 121.645 119.950 -0.279 0.000 2.394 58 F HA 0.477 5.011 4.527 0.011 0.000 0.340 58 F C 0.974 176.485 175.800 -0.481 0.000 1.105 58 F CA -0.354 57.277 58.000 -0.615 0.000 1.124 58 F CB 1.987 40.254 39.000 -1.222 0.000 1.145 58 F HN 0.604 nan 8.300 nan 0.000 0.505 59 G N 2.956 111.605 108.800 -0.251 0.000 2.617 59 G HA2 0.617 4.582 3.960 0.009 0.000 0.306 59 G HA3 0.617 4.582 3.960 0.009 0.000 0.306 59 G C -2.383 172.331 174.900 -0.310 0.000 1.360 59 G CA -0.622 44.347 45.100 -0.219 0.000 0.983 59 G HN 0.531 nan 8.290 nan 0.000 0.496 60 L N 1.863 122.803 121.223 -0.472 0.000 2.406 60 L HA 0.737 5.082 4.340 0.009 0.000 0.272 60 L C -1.888 174.582 176.870 -0.668 0.000 0.980 60 L CA -1.376 53.287 54.840 -0.295 0.000 0.831 60 L CB 1.252 43.416 42.059 0.175 0.000 1.253 60 L HN 0.500 nan 8.230 nan 0.000 0.406 61 Y N 4.570 124.855 120.300 -0.024 0.000 2.326 61 Y HA 0.709 5.264 4.550 0.009 0.000 0.331 61 Y C -0.396 175.461 175.900 -0.073 0.000 0.962 61 Y CA -1.005 57.080 58.100 -0.025 0.000 1.167 61 Y CB 1.979 40.458 38.460 0.033 0.000 1.148 61 Y HN 0.291 nan 8.280 nan 0.000 0.463 62 V N 5.330 125.208 119.914 -0.060 0.000 2.588 62 V HA 0.431 4.557 4.120 0.009 0.000 0.304 62 V C -0.504 175.546 176.094 -0.073 0.000 1.042 62 V CA -0.941 61.230 62.300 -0.213 0.000 0.877 62 V CB 2.111 33.447 31.823 -0.811 0.000 0.996 62 V HN 0.602 nan 8.190 nan 0.000 0.425 63 L N 5.151 126.419 121.223 0.076 0.000 2.277 63 L HA 0.467 4.812 4.340 0.009 0.000 0.284 63 L C 1.207 178.118 176.870 0.069 0.000 1.028 63 L CA -0.426 54.451 54.840 0.061 0.000 0.835 63 L CB 1.270 43.365 42.059 0.059 0.000 1.215 63 L HN 0.640 nan 8.230 nan 0.000 0.425 64 K N 1.151 121.565 120.400 0.024 0.000 2.026 64 K HA -0.094 4.231 4.320 0.009 0.000 0.208 64 K C 1.328 178.023 176.600 0.157 0.000 1.048 64 K CA 1.192 57.538 56.287 0.099 0.000 0.929 64 K CB 0.052 32.607 32.500 0.091 0.000 0.713 64 K HN 0.540 nan 8.250 nan 0.000 0.439 65 N N 0.881 119.647 118.700 0.110 0.000 2.453 65 N HA -0.119 4.626 4.740 0.009 0.000 0.183 65 N C 1.276 176.859 175.510 0.122 0.000 1.041 65 N CA 0.930 54.042 53.050 0.104 0.000 0.900 65 N CB 0.108 38.637 38.487 0.069 0.000 0.961 65 N HN 0.242 nan 8.380 nan 0.000 0.443 66 Q N 0.327 120.213 119.800 0.142 0.000 2.282 66 Q HA 0.015 4.360 4.340 0.009 0.000 0.206 66 Q C -0.404 175.758 176.000 0.270 0.000 0.878 66 Q CA -0.054 55.849 55.803 0.167 0.000 0.944 66 Q CB 0.119 28.924 28.738 0.112 0.000 1.100 66 Q HN 0.155 nan 8.270 nan 0.000 0.509 67 D N 0.167 120.748 120.400 0.301 0.000 2.701 67 D HA -0.259 4.386 4.640 0.009 0.000 0.235 67 D C -1.189 175.378 176.300 0.445 0.000 1.155 67 D CA 0.604 54.852 54.000 0.413 0.000 0.649 67 D CB -1.402 39.656 40.800 0.431 0.000 1.050 67 D HN 0.384 nan 8.370 nan 0.000 0.425 68 Y N -0.454 119.967 120.300 0.201 0.000 2.352 68 Y HA 0.616 5.171 4.550 0.009 0.000 0.339 68 Y C -0.637 175.309 175.900 0.076 0.000 0.992 68 Y CA -0.307 57.859 58.100 0.110 0.000 1.100 68 Y CB 1.483 39.971 38.460 0.047 0.000 1.192 68 Y HN 0.155 nan 8.280 nan 0.000 0.458 69 A N 7.242 129.787 122.820 -0.458 0.000 2.381 69 A HA 0.676 5.002 4.320 0.009 0.000 0.299 69 A C -1.440 175.746 177.584 -0.664 0.000 1.049 69 A CA -0.928 50.873 52.037 -0.393 0.000 0.715 69 A CB 1.241 20.229 19.000 -0.019 0.000 1.222 69 A HN 0.854 nan 8.150 nan 0.000 0.428 70 R N 2.201 122.453 120.500 -0.414 0.000 2.437 70 R HA 0.629 4.975 4.340 0.009 0.000 0.310 70 R C -1.859 174.424 176.300 -0.028 0.000 0.955 70 R CA -0.477 55.502 56.100 -0.202 0.000 0.851 70 R CB 1.003 31.333 30.300 0.051 0.000 1.161 70 R HN 0.679 nan 8.270 nan 0.000 0.446 71 F N 3.280 123.110 119.950 -0.200 0.000 2.458 71 F HA 0.448 4.981 4.527 0.010 0.000 0.336 71 F C -0.966 174.870 175.800 0.060 0.000 1.114 71 F CA -0.400 57.538 58.000 -0.103 0.000 0.987 71 F CB 1.583 40.520 39.000 -0.105 0.000 1.130 71 F HN 0.536 nan 8.300 nan 0.000 0.458 72 E N 6.190 126.006 120.200 -0.640 0.000 2.317 72 E HA 0.543 4.899 4.350 0.009 0.000 0.270 72 E C -1.318 174.924 176.600 -0.596 0.000 0.885 72 E CA -0.910 55.232 56.400 -0.431 0.000 0.760 72 E CB 3.105 32.773 29.700 -0.053 0.000 1.227 72 E HN 0.535 nan 8.360 nan 0.000 0.434 73 I N 1.586 122.000 120.570 -0.260 0.000 2.436 73 I HA 0.585 4.760 4.170 0.009 0.000 0.289 73 I C -0.629 175.441 176.117 -0.079 0.000 1.010 73 I CA -0.688 60.507 61.300 -0.174 0.000 1.098 73 I CB 1.808 39.820 38.000 0.021 0.000 1.266 73 I HN 0.493 nan 8.210 nan 0.000 0.434 74 A N 6.552 129.303 122.820 -0.116 0.000 2.401 74 A HA 0.569 4.895 4.320 0.009 0.000 0.310 74 A C -1.594 176.006 177.584 0.027 0.000 1.075 74 A CA -0.526 51.507 52.037 -0.007 0.000 0.746 74 A CB 1.889 20.891 19.000 0.004 0.000 1.277 74 A HN 0.823 nan 8.150 nan 0.000 0.425 75 W N 3.110 124.363 121.300 -0.079 0.000 2.390 75 W HA 0.566 5.229 4.660 0.006 0.000 0.312 75 W C -1.894 174.608 176.519 -0.028 0.000 1.123 75 W CA -0.260 57.047 57.345 -0.063 0.000 1.202 75 W CB 1.541 30.980 29.460 -0.035 0.000 1.251 75 W HN 0.436 nan 8.180 nan 0.000 0.511 76 V N 6.290 126.012 119.914 -0.321 0.000 2.444 76 V HA 0.125 4.250 4.120 0.009 0.000 0.294 76 V C -0.818 175.130 176.094 -0.242 0.000 1.022 76 V CA -0.649 61.528 62.300 -0.205 0.000 0.850 76 V CB 1.399 33.036 31.823 -0.309 0.000 0.992 76 V HN 0.493 nan 8.190 nan 0.000 0.426 77 H N 3.407 122.413 119.070 -0.107 0.000 2.511 77 H HA 0.716 5.274 4.556 0.004 0.000 0.328 77 H C -1.015 174.300 175.328 -0.022 0.000 1.044 77 H CA -0.352 55.676 56.048 -0.032 0.000 1.212 77 H CB 1.648 31.483 29.762 0.122 0.000 1.428 77 H HN 0.453 nan 8.280 nan 0.000 0.483 78 V N 5.772 125.578 119.914 -0.180 0.000 2.409 78 V HA 0.213 4.339 4.120 0.009 0.000 0.291 78 V C -0.195 175.863 176.094 -0.060 0.000 1.020 78 V CA -0.861 61.400 62.300 -0.064 0.000 0.848 78 V CB 1.374 33.165 31.823 -0.053 0.000 0.990 78 V HN 0.828 nan 8.190 nan 0.000 0.430 79 D N 2.841 123.267 120.400 0.044 0.000 2.332 79 D HA 0.343 4.989 4.640 0.009 0.000 0.252 79 D C 1.035 177.353 176.300 0.031 0.000 1.050 79 D CA -0.592 53.444 54.000 0.060 0.000 0.970 79 D CB 1.729 42.596 40.800 0.111 0.000 1.141 79 D HN 0.351 nan 8.370 nan 0.000 0.485 80 K N 0.355 120.771 120.400 0.027 0.000 2.044 80 K HA -0.191 4.134 4.320 0.009 0.000 0.210 80 K C 1.064 177.677 176.600 0.021 0.000 1.049 80 K CA 1.654 57.952 56.287 0.019 0.000 0.927 80 K CB -0.064 32.447 32.500 0.018 0.000 0.713 80 K HN 0.467 nan 8.250 nan 0.000 0.443 81 D N -1.049 119.368 120.400 0.029 0.000 2.378 81 D HA -0.042 4.603 4.640 0.009 0.000 0.227 81 D C 1.117 177.435 176.300 0.030 0.000 1.012 81 D CA 1.069 55.085 54.000 0.027 0.000 0.905 81 D CB 0.051 40.869 40.800 0.029 0.000 0.895 81 D HN 0.412 nan 8.370 nan 0.000 0.532 82 G N 0.365 109.185 108.800 0.033 0.000 2.194 82 G HA2 -0.315 3.650 3.960 0.009 0.000 0.236 82 G HA3 -0.315 3.650 3.960 0.009 0.000 0.236 82 G C 0.227 175.157 174.900 0.051 0.000 0.987 82 G CA 0.085 45.207 45.100 0.037 0.000 0.635 82 G HN 0.662 nan 8.290 nan 0.000 0.520 83 K N 0.916 121.350 120.400 0.056 0.000 2.447 83 K HA 0.474 4.800 4.320 0.009 0.000 0.281 83 K C -0.133 176.517 176.600 0.084 0.000 1.031 83 K CA -0.032 56.296 56.287 0.068 0.000 1.019 83 K CB 0.040 32.581 32.500 0.068 0.000 0.918 83 K HN 0.296 nan 8.250 nan 0.000 0.476 84 I N 3.729 124.352 120.570 0.088 0.000 2.465 84 I HA 0.218 4.394 4.170 0.009 0.000 0.291 84 I C -0.532 175.648 176.117 0.105 0.000 1.014 84 I CA -0.639 60.716 61.300 0.092 0.000 1.093 84 I CB 1.923 39.987 38.000 0.106 0.000 1.267 84 I HN 0.730 nan 8.210 nan 0.000 0.431 85 E N 6.722 126.994 120.200 0.120 0.000 2.248 85 E HA 0.474 4.830 4.350 0.009 0.000 0.267 85 E C -1.439 175.240 176.600 0.131 0.000 0.877 85 E CA -0.543 55.926 56.400 0.115 0.000 0.759 85 E CB 1.995 31.753 29.700 0.098 0.000 1.182 85 E HN 0.557 nan 8.360 nan 0.000 0.418 86 E N 3.227 123.496 120.200 0.114 0.000 2.266 86 E HA 0.487 4.842 4.350 0.009 0.000 0.268 86 E C -1.007 175.659 176.600 0.109 0.000 0.879 86 E CA -0.897 55.573 56.400 0.118 0.000 0.762 86 E CB 2.312 32.078 29.700 0.109 0.000 1.199 86 E HN 0.358 nan 8.360 nan 0.000 0.422 87 R N 1.257 121.837 120.500 0.133 0.000 2.514 87 R HA 0.316 4.662 4.340 0.009 0.000 0.296 87 R C -1.039 175.314 176.300 0.088 0.000 1.012 87 R CA -0.648 55.510 56.100 0.097 0.000 0.897 87 R CB 2.134 32.489 30.300 0.091 0.000 1.184 87 R HN 0.353 nan 8.270 nan 0.000 0.440 88 T N 2.222 116.804 114.554 0.048 0.000 2.814 88 T HA 0.083 4.438 4.350 0.009 0.000 0.297 88 T C 1.352 176.079 174.700 0.045 0.000 0.956 88 T CA -0.255 61.866 62.100 0.035 0.000 1.123 88 T CB 1.014 69.885 68.868 0.006 0.000 0.902 88 T HN 0.535 nan 8.240 nan 0.000 0.528 89 V N 1.254 121.212 119.914 0.072 0.000 3.643 89 V HA 0.492 4.617 4.120 0.009 0.000 0.280 89 V C -0.251 175.956 176.094 0.189 0.000 1.351 89 V CA -0.014 62.341 62.300 0.093 0.000 1.073 89 V CB -0.675 31.196 31.823 0.080 0.000 0.863 89 V HN 0.744 nan 8.190 nan 0.000 0.436 90 Y N -0.159 120.144 120.300 0.004 0.000 2.521 90 Y HA 0.658 5.214 4.550 0.009 0.000 0.328 90 Y C -1.037 174.869 175.900 0.009 0.000 1.151 90 Y CA -0.323 57.795 58.100 0.031 0.000 1.054 90 Y CB 1.717 40.224 38.460 0.078 0.000 1.338 90 Y HN 0.057 nan 8.280 nan 0.000 0.453 91 S N 6.568 121.882 115.700 -0.643 0.000 2.543 91 S HA 0.790 5.265 4.470 0.009 0.000 0.273 91 S C -2.177 172.101 174.600 -0.536 0.000 1.152 91 S CA -0.514 57.414 58.200 -0.453 0.000 0.910 91 S CB 0.878 63.959 63.200 -0.198 0.000 1.105 91 S HN 0.828 nan 8.310 nan 0.000 0.465 92 I N 2.740 123.126 120.570 -0.307 0.000 2.752 92 I HA 0.546 4.721 4.170 0.009 0.000 0.295 92 I C -1.401 174.665 176.117 -0.085 0.000 1.219 92 I CA -0.518 60.684 61.300 -0.163 0.000 1.030 92 I CB 2.030 40.000 38.000 -0.050 0.000 1.259 92 I HN 0.709 nan 8.210 nan 0.000 0.423 93 E N 4.260 124.398 120.200 -0.104 0.000 2.183 93 E HA 0.573 4.928 4.350 0.009 0.000 0.271 93 E C -1.068 175.404 176.600 -0.214 0.000 0.919 93 E CA -0.510 55.760 56.400 -0.216 0.000 0.781 93 E CB 2.454 32.066 29.700 -0.147 0.000 1.140 93 E HN 0.562 nan 8.360 nan 0.000 0.402 94 T N 1.036 115.408 114.554 -0.303 0.000 2.665 94 T HA 0.311 4.667 4.350 0.009 0.000 0.303 94 T C -1.595 172.920 174.700 -0.309 0.000 1.334 94 T CA -0.638 61.295 62.100 -0.279 0.000 1.011 94 T CB 0.198 69.051 68.868 -0.025 0.000 1.573 94 T HN 0.307 nan 8.240 nan 0.000 0.492 95 Y N 1.462 121.726 120.300 -0.061 0.000 2.411 95 Y HA 0.223 4.778 4.550 0.010 0.000 0.333 95 Y C 1.405 177.316 175.900 0.019 0.000 1.186 95 Y CA -0.217 57.830 58.100 -0.089 0.000 1.381 95 Y CB 0.451 38.660 38.460 -0.418 0.000 1.273 95 Y HN 0.676 nan 8.280 nan 0.000 0.546 96 W N 4.462 125.814 121.300 0.087 0.000 2.342 96 W HA -0.244 4.422 4.660 0.009 0.000 0.297 96 W C 2.104 178.702 176.519 0.132 0.000 1.213 96 W CA 2.004 59.416 57.345 0.112 0.000 1.251 96 W CB 0.021 29.562 29.460 0.136 0.000 1.136 96 W HN 0.927 nan 8.180 nan 0.000 0.526 97 H N -0.674 118.459 119.070 0.105 0.000 2.456 97 H HA -0.148 4.414 4.556 0.009 0.000 0.296 97 H C 2.031 177.309 175.328 -0.084 0.000 1.079 97 H CA 1.532 57.514 56.048 -0.111 0.000 1.322 97 H CB -0.850 28.881 29.762 -0.051 0.000 1.388 97 H HN 0.242 nan 8.280 nan 0.000 0.538 98 I N -0.217 120.202 120.570 -0.252 0.000 2.339 98 I HA -0.168 4.008 4.170 0.009 0.000 0.245 98 I C 2.333 178.437 176.117 -0.021 0.000 1.096 98 I CA 0.750 62.006 61.300 -0.074 0.000 1.408 98 I CB -0.319 37.658 38.000 -0.038 0.000 1.092 98 I HN 0.067 nan 8.210 nan 0.000 0.423 99 F N 1.041 120.945 119.950 -0.077 0.000 2.186 99 F HA -0.162 4.370 4.527 0.009 0.000 0.299 99 F C 2.325 178.032 175.800 -0.156 0.000 1.090 99 F CA 1.369 59.365 58.000 -0.007 0.000 1.307 99 F CB -0.012 39.115 39.000 0.211 0.000 1.019 99 F HN -0.074 nan 8.300 nan 0.000 0.489 100 I N -0.104 120.252 120.570 -0.357 0.000 2.394 100 I HA -0.281 3.894 4.170 0.009 0.000 0.251 100 I C 1.684 177.626 176.117 -0.292 0.000 1.136 100 I CA 1.787 62.731 61.300 -0.592 0.000 1.425 100 I CB -0.255 37.047 38.000 -1.164 0.000 1.079 100 I HN 0.074 nan 8.210 nan 0.000 0.425 101 D N 0.595 120.866 120.400 -0.215 0.000 2.347 101 D HA -0.102 4.544 4.640 0.009 0.000 0.215 101 D C 2.048 178.290 176.300 -0.097 0.000 0.976 101 D CA 0.651 54.576 54.000 -0.126 0.000 0.884 101 D CB -0.085 40.672 40.800 -0.071 0.000 0.915 101 D HN 0.384 nan 8.370 nan 0.000 0.526 102 I N 0.372 120.859 120.570 -0.137 0.000 2.335 102 I HA -0.223 3.952 4.170 0.009 0.000 0.251 102 I C 2.222 178.281 176.117 -0.098 0.000 1.129 102 I CA 0.920 62.155 61.300 -0.108 0.000 1.402 102 I CB -0.220 37.630 38.000 -0.250 0.000 1.069 102 I HN 0.116 nan 8.210 nan 0.000 0.424 103 E N 0.978 121.115 120.200 -0.105 0.000 2.147 103 E HA -0.272 4.084 4.350 0.009 0.000 0.199 103 E C 1.210 177.786 176.600 -0.039 0.000 1.005 103 E CA 1.730 58.091 56.400 -0.065 0.000 0.810 103 E CB -0.194 29.468 29.700 -0.065 0.000 0.736 103 E HN 0.654 nan 8.360 nan 0.000 0.460 104 N N 0.356 119.031 118.700 -0.041 0.000 2.270 104 N HA -0.015 4.731 4.740 0.009 0.000 0.198 104 N C -0.289 175.213 175.510 -0.014 0.000 1.117 104 N CA -0.317 52.718 53.050 -0.025 0.000 0.845 104 N CB 0.460 38.928 38.487 -0.030 0.000 0.980 104 N HN -0.002 nan 8.380 nan 0.000 0.486 105 D N 0.852 121.246 120.400 -0.011 0.000 2.389 105 D HA 0.070 4.715 4.640 0.009 0.000 0.247 105 D C 1.025 177.323 176.300 -0.002 0.000 1.128 105 D CA 0.017 54.023 54.000 0.011 0.000 0.884 105 D CB 1.226 42.055 40.800 0.049 0.000 1.194 105 D HN 0.080 nan 8.370 nan 0.000 0.441 106 L N 2.885 124.111 121.223 0.005 0.000 2.240 106 L HA 0.019 4.365 4.340 0.009 0.000 0.211 106 L C 0.667 177.532 176.870 -0.009 0.000 1.106 106 L CA 0.634 55.471 54.840 -0.004 0.000 0.793 106 L CB -0.072 41.986 42.059 -0.002 0.000 0.927 106 L HN 0.277 nan 8.230 nan 0.000 0.446 107 N N 0.014 118.716 118.700 0.003 0.000 2.540 107 N HA 0.380 5.126 4.740 0.009 0.000 0.275 107 N C -1.232 174.262 175.510 -0.027 0.000 1.053 107 N CA -0.125 52.923 53.050 -0.004 0.000 0.876 107 N CB 2.257 40.756 38.487 0.020 0.000 1.284 107 N HN 0.141 nan 8.380 nan 0.000 0.518 108 C N 0.528 119.739 119.300 -0.149 0.000 3.306 108 C HA 0.587 5.053 4.460 0.009 0.000 0.335 108 C C -2.956 171.830 174.990 -0.341 0.000 1.382 108 C CA -1.512 57.217 59.018 -0.483 0.000 1.254 108 C CB 0.708 27.928 27.740 -0.868 0.000 1.555 108 C HN 0.355 nan 8.230 nan 0.000 0.463 109 P HA 0.150 nan 4.420 nan 0.000 0.271 109 P C 0.134 177.412 177.300 -0.036 0.000 1.226 109 P CA 0.225 63.231 63.100 -0.157 0.000 0.765 109 P CB 0.149 31.748 31.700 -0.169 0.000 0.835 110 Y N 4.471 124.757 120.300 -0.022 0.000 2.181 110 Y HA -0.184 4.371 4.550 0.010 0.000 0.288 110 Y C 2.106 178.097 175.900 0.151 0.000 1.146 110 Y CA 1.518 59.665 58.100 0.078 0.000 1.164 110 Y CB -0.870 37.692 38.460 0.171 0.000 0.982 110 Y HN 0.156 nan 8.280 nan 0.000 0.515 111 V N 0.279 120.218 119.914 0.041 0.000 2.392 111 V HA -0.234 3.891 4.120 0.009 0.000 0.249 111 V C 2.325 178.339 176.094 -0.133 0.000 1.059 111 V CA 2.062 64.315 62.300 -0.078 0.000 1.051 111 V CB -0.665 31.067 31.823 -0.152 0.000 0.658 111 V HN 0.493 nan 8.190 nan 0.000 0.455 112 L N 0.714 121.829 121.223 -0.180 0.000 2.044 112 L HA 0.129 4.474 4.340 0.009 0.000 0.205 112 L C 2.514 179.342 176.870 -0.071 0.000 1.075 112 L CA 2.481 57.207 54.840 -0.189 0.000 0.747 112 L CB -1.144 40.739 42.059 -0.293 0.000 0.903 112 L HN 0.280 nan 8.230 nan 0.000 0.435 113 A N -0.513 122.256 122.820 -0.087 0.000 1.908 113 A HA -0.266 4.060 4.320 0.009 0.000 0.218 113 A C 2.355 179.942 177.584 0.005 0.000 1.181 113 A CA 2.035 54.050 52.037 -0.035 0.000 0.627 113 A CB -0.624 18.392 19.000 0.027 0.000 0.818 113 A HN 0.421 nan 8.150 nan 0.000 0.445 114 K N -0.771 119.617 120.400 -0.020 0.000 2.057 114 K HA -0.116 4.210 4.320 0.009 0.000 0.207 114 K C 1.598 178.161 176.600 -0.061 0.000 1.049 114 K CA 1.619 57.877 56.287 -0.049 0.000 0.931 114 K CB -0.668 31.752 32.500 -0.134 0.000 0.714 114 K HN 0.387 nan 8.250 nan 0.000 0.440 115 F N 0.932 120.820 119.950 -0.103 0.000 2.095 115 F HA -0.148 4.384 4.527 0.010 0.000 0.298 115 F C 1.685 177.572 175.800 0.145 0.000 1.104 115 F CA 1.675 59.641 58.000 -0.057 0.000 1.232 115 F CB -0.343 38.637 39.000 -0.034 0.000 0.987 115 F HN 0.009 nan 8.300 nan 0.000 0.475 116 I N 0.289 120.829 120.570 -0.049 0.000 2.226 116 I HA -0.277 3.898 4.170 0.009 0.000 0.245 116 I C 2.519 178.572 176.117 -0.107 0.000 1.100 116 I CA 1.813 63.074 61.300 -0.066 0.000 1.374 116 I CB -0.746 37.286 38.000 0.053 0.000 1.057 116 I HN 0.260 nan 8.210 nan 0.000 0.413 117 E N 1.194 121.347 120.200 -0.079 0.000 2.160 117 E HA -0.243 4.112 4.350 0.009 0.000 0.195 117 E C 2.078 178.602 176.600 -0.127 0.000 0.991 117 E CA 1.282 57.638 56.400 -0.073 0.000 0.810 117 E CB -0.016 29.668 29.700 -0.027 0.000 0.742 117 E HN 0.464 nan 8.360 nan 0.000 0.466 118 M N 1.362 120.847 119.600 -0.191 0.000 2.561 118 M HA 0.047 4.533 4.480 0.009 0.000 0.238 118 M C 0.441 176.498 176.300 -0.404 0.000 1.131 118 M CA -0.001 55.167 55.300 -0.221 0.000 1.046 118 M CB 0.064 32.524 32.600 -0.234 0.000 1.532 118 M HN -0.000 nan 8.290 nan 0.000 0.497 119 R N 2.113 122.226 120.500 -0.645 0.000 2.698 119 R HA 0.127 4.473 4.340 0.009 0.000 0.266 119 R C -2.552 173.458 176.300 -0.483 0.000 1.026 119 R CA -1.172 54.291 56.100 -1.063 0.000 1.102 119 R CB -0.959 28.982 30.300 -0.599 0.000 0.978 119 R HN -0.063 nan 8.270 nan 0.000 0.436 120 P HA 0.001 nan 4.420 nan 0.000 0.267 120 P C -0.666 176.592 177.300 -0.070 0.000 1.205 120 P CA 0.226 63.235 63.100 -0.152 0.000 0.765 120 P CB 0.625 32.273 31.700 -0.088 0.000 0.828 121 E N 1.335 121.518 120.200 -0.028 0.000 2.410 121 E HA 0.058 4.414 4.350 0.009 0.000 0.255 121 E C -0.043 176.614 176.600 0.094 0.000 1.194 121 E CA -0.471 55.953 56.400 0.039 0.000 0.955 121 E CB 0.194 29.915 29.700 0.035 0.000 0.988 121 E HN 0.342 nan 8.360 nan 0.000 0.461 122 F N 1.574 121.513 119.950 -0.019 0.000 2.612 122 F HA -0.113 4.420 4.527 0.010 0.000 0.389 122 F C 0.794 176.629 175.800 0.058 0.000 1.055 122 F CA 0.910 58.892 58.000 -0.029 0.000 1.232 122 F CB -0.432 38.499 39.000 -0.116 0.000 1.044 122 F HN 0.596 nan 8.300 nan 0.000 0.560 123 H N 2.089 120.775 119.070 -0.641 0.000 3.047 123 H HA -0.240 4.322 4.556 0.009 0.000 0.263 123 H C 0.091 175.283 175.328 -0.228 0.000 1.168 123 H CA 0.959 56.691 56.048 -0.527 0.000 1.152 123 H CB -0.774 28.586 29.762 -0.670 0.000 1.278 123 H HN 0.578 nan 8.280 nan 0.000 0.339 124 K N 0.322 120.700 120.400 -0.036 0.000 2.279 124 K HA 0.495 4.820 4.320 0.009 0.000 0.238 124 K C 0.455 177.035 176.600 -0.033 0.000 1.084 124 K CA -0.068 56.200 56.287 -0.032 0.000 0.885 124 K CB 1.756 34.238 32.500 -0.030 0.000 1.319 124 K HN 0.124 nan 8.250 nan 0.000 0.494 125 T N -2.376 112.154 114.554 -0.039 0.000 2.949 125 T HA 0.660 5.015 4.350 0.009 0.000 0.287 125 T C -0.494 174.188 174.700 -0.029 0.000 1.034 125 T CA -1.006 61.084 62.100 -0.016 0.000 1.018 125 T CB 1.567 70.456 68.868 0.035 0.000 1.135 125 T HN 0.525 nan 8.240 nan 0.000 0.532 126 A N 1.655 124.485 122.820 0.016 0.000 2.269 126 A HA 0.475 4.801 4.320 0.009 0.000 0.302 126 A C -0.279 177.372 177.584 0.112 0.000 1.266 126 A CA -0.940 51.107 52.037 0.017 0.000 0.894 126 A CB -0.140 18.850 19.000 -0.017 0.000 1.147 126 A HN 0.811 nan 8.150 nan 0.000 0.537 127 W N 2.681 123.879 121.300 -0.169 0.000 2.260 127 W HA 0.563 5.229 4.660 0.009 0.000 0.366 127 W C -1.314 175.160 176.519 -0.074 0.000 1.315 127 W CA -0.479 56.775 57.345 -0.152 0.000 1.458 127 W CB 1.544 30.888 29.460 -0.192 0.000 1.255 127 W HN 0.418 nan 8.180 nan 0.000 0.671 128 V N 2.957 122.521 119.914 -0.583 0.000 2.697 128 V HA 0.081 4.206 4.120 0.009 0.000 0.300 128 V C -0.125 175.800 176.094 -0.281 0.000 1.115 128 V CA -0.973 61.126 62.300 -0.335 0.000 0.912 128 V CB 1.332 32.992 31.823 -0.271 0.000 1.024 128 V HN 0.431 nan 8.190 nan 0.000 0.431 129 E N 2.170 122.376 120.200 0.010 0.000 2.392 129 E HA 0.202 4.558 4.350 0.009 0.000 0.256 129 E C 0.238 176.920 176.600 0.138 0.000 1.145 129 E CA -0.195 56.276 56.400 0.118 0.000 0.929 129 E CB 0.920 30.726 29.700 0.176 0.000 0.998 129 E HN 0.821 nan 8.360 nan 0.000 0.442 130 E N 0.296 120.586 120.200 0.151 0.000 2.437 130 E HA 0.078 4.434 4.350 0.009 0.000 0.263 130 E C -0.765 175.942 176.600 0.178 0.000 1.030 130 E CA 0.295 56.786 56.400 0.151 0.000 0.934 130 E CB 0.515 30.296 29.700 0.135 0.000 0.943 130 E HN 0.276 nan 8.360 nan 0.000 0.444 131 S N 2.143 117.955 115.700 0.186 0.000 2.552 131 S HA 0.205 4.680 4.470 0.009 0.000 0.272 131 S C -0.896 173.787 174.600 0.139 0.000 1.150 131 S CA -0.570 57.743 58.200 0.188 0.000 0.849 131 S CB 0.853 64.249 63.200 0.327 0.000 1.113 131 S HN 0.690 nan 8.310 nan 0.000 0.458 132 N N 2.039 120.792 118.700 0.088 0.000 2.238 132 N HA 0.106 4.852 4.740 0.009 0.000 0.235 132 N C -0.525 174.986 175.510 0.002 0.000 1.209 132 N CA -0.270 52.808 53.050 0.047 0.000 0.879 132 N CB -0.214 38.292 38.487 0.032 0.000 1.136 132 N HN 0.561 nan 8.380 nan 0.000 0.517 133 Y N 2.654 122.843 120.300 -0.185 0.000 2.336 133 Y HA 0.452 5.008 4.550 0.010 0.000 0.331 133 Y C 0.041 175.739 175.900 -0.336 0.000 1.211 133 Y CA -0.370 57.527 58.100 -0.339 0.000 1.346 133 Y CB 0.825 38.930 38.460 -0.592 0.000 1.271 133 Y HN 0.196 nan 8.280 nan 0.000 0.538 134 S N 6.375 121.387 115.700 -1.147 0.000 2.548 134 S HA 0.592 5.068 4.470 0.009 0.000 0.276 134 S C -0.643 173.398 174.600 -0.932 0.000 1.129 134 S CA -0.966 56.788 58.200 -0.744 0.000 0.931 134 S CB 0.699 63.701 63.200 -0.329 0.000 1.068 134 S HN 0.898 nan 8.310 nan 0.000 0.480 135 I N 0.246 120.626 120.570 -0.317 0.000 3.138 135 I HA 0.635 4.811 4.170 0.009 0.000 0.288 135 I C 1.254 177.355 176.117 -0.028 0.000 1.148 135 I CA -0.627 60.654 61.300 -0.032 0.000 1.315 135 I CB 0.422 38.617 38.000 0.326 0.000 1.426 135 I HN 0.744 nan 8.210 nan 0.000 0.615 136 A N 2.133 124.974 122.820 0.035 0.000 2.123 136 A HA 0.113 4.439 4.320 0.009 0.000 0.214 136 A C 0.920 178.529 177.584 0.042 0.000 1.152 136 A CA 0.355 52.403 52.037 0.018 0.000 0.728 136 A CB -0.538 18.477 19.000 0.026 0.000 0.814 136 A HN 0.865 nan 8.150 nan 0.000 0.464 137 E N 1.300 121.546 120.200 0.077 0.000 2.301 137 E HA 0.307 4.662 4.350 0.009 0.000 0.275 137 E C -0.793 175.859 176.600 0.086 0.000 1.030 137 E CA -0.551 55.892 56.400 0.072 0.000 0.852 137 E CB 0.828 30.572 29.700 0.075 0.000 1.060 137 E HN 0.567 nan 8.360 nan 0.000 0.401 138 D N 1.270 121.711 120.400 0.067 0.000 2.393 138 D HA -0.120 4.525 4.640 0.009 0.000 0.246 138 D C 0.819 177.177 176.300 0.098 0.000 1.275 138 D CA -0.218 53.830 54.000 0.079 0.000 0.979 138 D CB 0.496 41.330 40.800 0.056 0.000 1.101 138 D HN 0.481 nan 8.370 nan 0.000 0.505 139 D N -0.202 120.273 120.400 0.124 0.000 2.178 139 D HA -0.185 4.460 4.640 0.009 0.000 0.201 139 D C 1.858 178.215 176.300 0.095 0.000 0.980 139 D CA 0.608 54.693 54.000 0.141 0.000 0.842 139 D CB -0.021 40.923 40.800 0.240 0.000 0.948 139 D HN 0.270 nan 8.370 nan 0.000 0.472 140 I N 1.561 122.175 120.570 0.072 0.000 2.163 140 I HA -0.221 3.954 4.170 0.009 0.000 0.240 140 I C 2.671 178.800 176.117 0.021 0.000 1.081 140 I CA 1.070 62.388 61.300 0.031 0.000 1.353 140 I CB -1.163 36.842 38.000 0.008 0.000 1.054 140 I HN 0.078 nan 8.210 nan 0.000 0.407 141 Q N -0.033 119.783 119.800 0.026 0.000 2.135 141 Q HA -0.235 4.110 4.340 0.009 0.000 0.204 141 Q C 2.261 178.274 176.000 0.022 0.000 0.981 141 Q CA 1.655 57.471 55.803 0.022 0.000 0.856 141 Q CB -0.277 28.478 28.738 0.029 0.000 0.902 141 Q HN 0.491 nan 8.270 nan 0.000 0.425 142 M N 0.414 120.032 119.600 0.030 0.000 2.067 142 M HA -0.182 4.304 4.480 0.009 0.000 0.260 142 M C 2.016 178.319 176.300 0.004 0.000 1.069 142 M CA 1.457 56.767 55.300 0.016 0.000 1.117 142 M CB 0.007 32.606 32.600 -0.002 0.000 1.334 142 M HN 0.105 nan 8.290 nan 0.000 0.407 143 V N 0.986 120.905 119.914 0.009 0.000 2.343 143 V HA -0.240 3.886 4.120 0.009 0.000 0.247 143 V C 2.382 178.446 176.094 -0.049 0.000 1.051 143 V CA 1.840 64.141 62.300 0.000 0.000 1.036 143 V CB -0.926 30.903 31.823 0.010 0.000 0.654 143 V HN 0.487 nan 8.190 nan 0.000 0.451 144 E N 0.213 120.392 120.200 -0.034 0.000 2.110 144 E HA -0.154 4.202 4.350 0.009 0.000 0.193 144 E C 2.474 179.056 176.600 -0.029 0.000 0.988 144 E CA 1.541 57.915 56.400 -0.042 0.000 0.804 144 E CB -0.443 29.246 29.700 -0.018 0.000 0.745 144 E HN 0.564 nan 8.360 nan 0.000 0.458 145 S N 0.902 116.597 115.700 -0.007 0.000 2.368 145 S HA -0.090 4.385 4.470 0.009 0.000 0.225 145 S C 2.142 176.755 174.600 0.021 0.000 1.030 145 S CA 0.740 58.948 58.200 0.013 0.000 0.999 145 S CB -0.197 63.012 63.200 0.014 0.000 0.844 145 S HN 0.202 nan 8.310 nan 0.000 0.459 146 I N 1.336 121.901 120.570 -0.008 0.000 2.179 146 I HA -0.236 3.939 4.170 0.009 0.000 0.242 146 I C 2.361 178.474 176.117 -0.007 0.000 1.088 146 I CA 1.280 62.583 61.300 0.005 0.000 1.357 146 I CB -0.272 37.745 38.000 0.028 0.000 1.051 146 I HN 0.207 nan 8.210 nan 0.000 0.409 147 K N 0.359 120.656 120.400 -0.172 0.000 2.026 147 K HA -0.222 4.103 4.320 0.009 0.000 0.208 147 K C 2.263 178.847 176.600 -0.027 0.000 1.048 147 K CA 1.446 57.572 56.287 -0.268 0.000 0.929 147 K CB -0.279 31.989 32.500 -0.386 0.000 0.713 147 K HN 0.199 nan 8.250 nan 0.000 0.439 148 R N 0.205 120.706 120.500 0.002 0.000 2.083 148 R HA -0.217 4.128 4.340 0.009 0.000 0.237 148 R C 2.338 178.676 176.300 0.064 0.000 1.137 148 R CA 1.662 57.785 56.100 0.037 0.000 0.951 148 R CB -0.416 29.907 30.300 0.039 0.000 0.851 148 R HN 0.291 nan 8.270 nan 0.000 0.434 149 Y N 0.985 121.271 120.300 -0.023 0.000 2.181 149 Y HA -0.166 4.390 4.550 0.009 0.000 0.288 149 Y C 1.826 177.718 175.900 -0.013 0.000 1.146 149 Y CA 1.742 59.827 58.100 -0.026 0.000 1.164 149 Y CB -0.193 38.237 38.460 -0.050 0.000 0.982 149 Y HN 0.052 nan 8.280 nan 0.000 0.515 150 L N -0.081 121.142 121.223 0.000 0.000 2.109 150 L HA -0.148 4.197 4.340 0.009 0.000 0.207 150 L C 2.408 179.267 176.870 -0.017 0.000 1.086 150 L CA 0.975 55.797 54.840 -0.030 0.000 0.760 150 L CB -0.512 41.680 42.059 0.223 0.000 0.910 150 L HN 0.177 nan 8.230 nan 0.000 0.437 151 E N 0.400 120.623 120.200 0.038 0.000 2.097 151 E HA -0.219 4.137 4.350 0.009 0.000 0.196 151 E C 2.236 178.820 176.600 -0.028 0.000 1.000 151 E CA 1.231 57.654 56.400 0.038 0.000 0.804 151 E CB -0.229 29.502 29.700 0.053 0.000 0.740 151 E HN 0.450 nan 8.360 nan 0.000 0.454 152 R N 0.456 120.901 120.500 -0.091 0.000 2.061 152 R HA -0.081 4.265 4.340 0.009 0.000 0.230 152 R C 2.394 178.600 176.300 -0.158 0.000 1.140 152 R CA 1.441 57.472 56.100 -0.116 0.000 0.940 152 R CB -0.257 29.960 30.300 -0.139 0.000 0.839 152 R HN -0.044 nan 8.270 nan 0.000 0.429 153 K N 0.422 120.637 120.400 -0.308 0.000 2.160 153 K HA -0.067 4.259 4.320 0.009 0.000 0.206 153 K C 0.501 177.031 176.600 -0.117 0.000 1.047 153 K CA 1.189 57.300 56.287 -0.293 0.000 0.930 153 K CB 0.007 32.195 32.500 -0.520 0.000 0.720 153 K HN 0.052 nan 8.250 nan 0.000 0.450 154 I N 0.000 120.529 120.570 -0.068 0.000 2.984 154 I HA 0.000 4.176 4.170 0.009 0.000 0.288 154 I CA 0.000 61.304 61.300 0.006 0.000 1.566 154 I CB 0.000 38.024 38.000 0.039 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494