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 3ii3_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 -0.014 0.000 1.055 5 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 5 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 6 V N 1.147 121.048 119.914 -0.021 0.000 2.994 6 V HA 0.877 4.998 4.120 0.002 0.000 0.318 6 V C -0.251 175.826 176.094 -0.028 0.000 1.085 6 V CA -0.790 61.494 62.300 -0.025 0.000 0.998 6 V CB 2.006 33.805 31.823 -0.041 0.000 1.063 6 V HN 0.677 nan 8.190 nan 0.000 0.447 7 V N 1.048 120.948 119.914 -0.023 0.000 2.888 7 V HA 0.487 4.609 4.120 0.002 0.000 0.309 7 V C -0.662 175.443 176.094 0.019 0.000 1.114 7 V CA -0.804 61.494 62.300 -0.005 0.000 0.940 7 V CB 1.970 33.793 31.823 0.000 0.000 1.021 7 V HN 0.897 nan 8.190 nan 0.000 0.426 8 E N 1.931 122.162 120.200 0.051 0.000 2.214 8 E HA 0.646 4.997 4.350 0.002 0.000 0.274 8 E C -1.847 174.908 176.600 0.259 0.000 0.977 8 E CA -0.600 55.875 56.400 0.124 0.000 0.827 8 E CB 2.455 32.200 29.700 0.075 0.000 1.130 8 E HN 0.640 nan 8.360 nan 0.000 0.394 9 Y N 0.694 121.095 120.300 0.170 0.000 2.552 9 Y HA 0.245 4.797 4.550 0.003 0.000 0.337 9 Y C -1.520 174.519 175.900 0.232 0.000 1.094 9 Y CA -0.748 57.447 58.100 0.158 0.000 1.028 9 Y CB 1.787 40.298 38.460 0.085 0.000 1.321 9 Y HN 0.457 nan 8.280 nan 0.000 0.456 10 E N 4.802 124.728 120.200 -0.457 0.000 2.155 10 E HA 0.563 4.914 4.350 0.002 0.000 0.264 10 E C -1.355 174.936 176.600 -0.515 0.000 0.886 10 E CA -0.837 55.331 56.400 -0.388 0.000 0.752 10 E CB 1.493 31.048 29.700 -0.241 0.000 1.133 10 E HN 0.588 nan 8.360 nan 0.000 0.414 11 V N 1.253 121.022 119.914 -0.242 0.000 3.096 11 V HA 0.631 4.753 4.120 0.002 0.000 0.319 11 V C -0.465 175.588 176.094 -0.068 0.000 1.103 11 V CA -0.710 61.529 62.300 -0.102 0.000 1.016 11 V CB 1.841 33.728 31.823 0.107 0.000 1.090 11 V HN 0.324 nan 8.190 nan 0.000 0.449 12 V N 2.396 122.310 119.914 0.000 0.000 2.481 12 V HA 0.662 4.783 4.120 0.002 0.000 0.286 12 V C 0.268 176.393 176.094 0.051 0.000 1.042 12 V CA 0.254 62.564 62.300 0.016 0.000 0.928 12 V CB 1.247 33.106 31.823 0.059 0.000 0.986 12 V HN 1.103 nan 8.190 nan 0.000 0.462 13 S N 5.220 120.944 115.700 0.039 0.000 2.673 13 S HA 0.616 5.087 4.470 0.002 0.000 0.256 13 S C -1.002 173.619 174.600 0.035 0.000 1.141 13 S CA -0.838 57.406 58.200 0.073 0.000 1.109 13 S CB 0.253 63.504 63.200 0.085 0.000 1.101 13 S HN 0.915 nan 8.310 nan 0.000 0.471 14 K N 2.102 122.521 120.400 0.031 0.000 2.561 14 K HA 0.435 4.756 4.320 0.002 0.000 0.254 14 K C -1.750 174.847 176.600 -0.004 0.000 0.942 14 K CA -0.940 55.351 56.287 0.008 0.000 0.818 14 K CB 0.989 33.495 32.500 0.010 0.000 1.306 14 K HN 0.306 nan 8.250 nan 0.000 0.435 15 N N 4.362 123.048 118.700 -0.023 0.000 2.564 15 N HA 0.353 5.094 4.740 0.002 0.000 0.248 15 N C -1.241 174.248 175.510 -0.035 0.000 0.986 15 N CA -0.565 52.478 53.050 -0.012 0.000 0.921 15 N CB 0.713 39.208 38.487 0.014 0.000 1.136 15 N HN 0.698 nan 8.380 nan 0.000 0.509 16 L N 1.048 122.273 121.223 0.003 0.000 2.358 16 L HA 0.431 4.772 4.340 0.002 0.000 0.268 16 L C 1.990 178.951 176.870 0.151 0.000 1.032 16 L CA -0.752 54.093 54.840 0.007 0.000 0.805 16 L CB 1.323 43.400 42.059 0.029 0.000 1.253 16 L HN 0.589 nan 8.230 nan 0.000 0.452 17 T N -3.135 111.554 114.554 0.224 0.000 2.685 17 T HA -0.212 4.140 4.350 0.002 0.000 0.268 17 T C 1.600 176.334 174.700 0.058 0.000 1.034 17 T CA 1.939 64.126 62.100 0.144 0.000 1.149 17 T CB -0.387 68.540 68.868 0.097 0.000 0.860 17 T HN 0.742 nan 8.240 nan 0.000 0.449 18 S N 0.608 116.338 115.700 0.051 0.000 2.398 18 S HA 0.280 4.752 4.470 0.002 0.000 0.220 18 S C 0.772 175.378 174.600 0.011 0.000 1.046 18 S CA -0.176 58.041 58.200 0.029 0.000 0.953 18 S CB -0.032 63.185 63.200 0.029 0.000 0.856 18 S HN 0.665 nan 8.310 nan 0.000 0.506 19 K N 0.170 120.575 120.400 0.008 0.000 2.444 19 K HA 0.625 4.946 4.320 0.002 0.000 0.252 19 K C -1.733 174.848 176.600 -0.032 0.000 0.993 19 K CA -1.021 55.255 56.287 -0.018 0.000 0.847 19 K CB 2.075 34.579 32.500 0.007 0.000 1.340 19 K HN 0.338 nan 8.250 nan 0.000 0.446 20 M N 1.813 121.365 119.600 -0.080 0.000 2.263 20 M HA 0.363 4.845 4.480 0.002 0.000 0.295 20 M C -1.744 174.533 176.300 -0.038 0.000 1.028 20 M CA -0.247 55.005 55.300 -0.079 0.000 0.921 20 M CB 2.107 34.599 32.600 -0.181 0.000 1.601 20 M HN 0.456 nan 8.290 nan 0.000 0.440 21 S N 3.091 118.805 115.700 0.023 0.000 2.498 21 S HA 0.471 4.942 4.470 0.002 0.000 0.317 21 S C -1.467 173.170 174.600 0.062 0.000 1.090 21 S CA -0.435 57.805 58.200 0.066 0.000 1.089 21 S CB 0.817 64.122 63.200 0.175 0.000 0.997 21 S HN 0.760 nan 8.310 nan 0.000 0.470 22 H N 2.154 121.149 119.070 -0.124 0.000 2.991 22 H HA 0.478 5.036 4.556 0.003 0.000 0.304 22 H C -0.962 174.394 175.328 0.047 0.000 1.040 22 H CA -0.388 55.621 56.048 -0.065 0.000 1.410 22 H CB 0.362 30.038 29.762 -0.143 0.000 1.529 22 H HN 0.552 nan 8.280 nan 0.000 0.509 23 E N 4.560 124.750 120.200 -0.017 0.000 2.227 23 E HA 0.584 4.935 4.350 0.002 0.000 0.268 23 E C -0.883 175.799 176.600 0.138 0.000 0.907 23 E CA -0.984 55.434 56.400 0.030 0.000 0.786 23 E CB 2.673 32.417 29.700 0.073 0.000 1.191 23 E HN 0.405 nan 8.360 nan 0.000 0.411 24 L N 2.377 123.756 121.223 0.260 0.000 2.466 24 L HA 0.434 4.776 4.340 0.002 0.000 0.258 24 L C -1.203 175.857 176.870 0.316 0.000 0.973 24 L CA -0.854 54.212 54.840 0.376 0.000 0.826 24 L CB 1.812 44.130 42.059 0.432 0.000 1.372 24 L HN 0.388 nan 8.230 nan 0.000 0.409 25 L N 2.392 123.732 121.223 0.196 0.000 2.276 25 L HA 0.379 4.720 4.340 0.002 0.000 0.286 25 L C -0.947 175.957 176.870 0.056 0.000 1.061 25 L CA -0.231 54.521 54.840 -0.146 0.000 0.807 25 L CB 1.386 42.911 42.059 -0.890 0.000 1.177 25 L HN 0.399 nan 8.230 nan 0.000 0.429 26 F N 3.048 122.885 119.950 -0.188 0.000 2.411 26 F HA 0.273 4.801 4.527 0.001 0.000 0.352 26 F C 0.544 176.260 175.800 -0.140 0.000 1.123 26 F CA -0.354 57.499 58.000 -0.246 0.000 1.044 26 F CB 1.675 40.437 39.000 -0.398 0.000 1.135 26 F HN 0.365 nan 8.300 nan 0.000 0.461 27 S N 4.787 120.310 115.700 -0.294 0.000 2.488 27 S HA 0.131 4.602 4.470 0.002 0.000 0.278 27 S C 1.044 175.577 174.600 -0.113 0.000 1.259 27 S CA -0.568 57.625 58.200 -0.012 0.000 1.061 27 S CB 0.796 63.989 63.200 -0.012 0.000 0.910 27 S HN 0.662 nan 8.310 nan 0.000 0.491 28 V N 6.281 126.142 119.914 -0.089 0.000 2.332 28 V HA -0.153 3.968 4.120 0.002 0.000 0.248 28 V C 2.492 178.582 176.094 -0.006 0.000 1.055 28 V CA 2.290 64.593 62.300 0.005 0.000 1.038 28 V CB -0.614 31.131 31.823 -0.131 0.000 0.651 28 V HN 0.904 nan 8.190 nan 0.000 0.450 29 K N 0.193 120.525 120.400 -0.114 0.000 2.031 29 K HA -0.110 4.211 4.320 0.002 0.000 0.205 29 K C 1.994 178.571 176.600 -0.039 0.000 1.049 29 K CA 1.161 57.406 56.287 -0.070 0.000 0.939 29 K CB -0.040 32.399 32.500 -0.101 0.000 0.717 29 K HN 0.351 nan 8.250 nan 0.000 0.438 30 K N 0.444 120.809 120.400 -0.059 0.000 2.487 30 K HA 0.061 4.382 4.320 0.002 0.000 0.192 30 K C 0.020 176.582 176.600 -0.063 0.000 1.027 30 K CA 0.187 56.446 56.287 -0.047 0.000 1.054 30 K CB 0.241 32.725 32.500 -0.026 0.000 0.824 30 K HN 0.177 nan 8.250 nan 0.000 0.510 31 R N -0.542 119.907 120.500 -0.085 0.000 3.758 31 R HA -0.193 4.148 4.340 0.002 0.000 0.299 31 R C -0.566 175.746 176.300 0.019 0.000 1.182 31 R CA 0.977 57.121 56.100 0.074 0.000 0.809 31 R CB -1.545 28.837 30.300 0.136 0.000 1.249 31 R HN 0.479 nan 8.270 nan 0.000 0.497 32 W N -1.009 119.785 121.300 -0.844 0.000 3.005 32 W HA 0.354 5.015 4.660 0.001 0.000 0.343 32 W C -0.690 175.271 176.519 -0.930 0.000 1.243 32 W CA -1.152 55.730 57.345 -0.773 0.000 1.186 32 W CB 1.095 30.464 29.460 -0.151 0.000 1.453 32 W HN -0.181 nan 8.180 nan 0.000 0.575 33 F N 1.565 121.069 119.950 -0.742 0.000 2.586 33 F HA 0.134 4.662 4.527 0.002 0.000 0.344 33 F C 0.892 176.583 175.800 -0.183 0.000 1.188 33 F CA 0.293 58.045 58.000 -0.413 0.000 1.359 33 F CB -0.047 38.759 39.000 -0.323 0.000 1.129 33 F HN -0.217 nan 8.300 nan 0.000 0.609 34 V N 1.985 121.954 119.914 0.091 0.000 2.607 34 V HA 0.149 4.271 4.120 0.002 0.000 0.289 34 V C 0.096 176.281 176.094 0.152 0.000 1.053 34 V CA -1.260 61.088 62.300 0.081 0.000 0.996 34 V CB 1.294 33.067 31.823 -0.083 0.000 0.995 34 V HN 0.564 nan 8.190 nan 0.000 0.476 35 K N 5.527 125.965 120.400 0.063 0.000 2.349 35 K HA 0.289 4.611 4.320 0.002 0.000 0.289 35 K C -2.476 174.084 176.600 -0.066 0.000 1.064 35 K CA -1.402 54.807 56.287 -0.130 0.000 0.947 35 K CB 0.717 33.206 32.500 -0.018 0.000 1.007 35 K HN 0.407 nan 8.250 nan 0.000 0.478 36 P HA 0.001 nan 4.420 nan 0.000 0.271 36 P C -0.139 177.347 177.300 0.310 0.000 1.218 36 P CA -0.212 62.713 63.100 -0.291 0.000 0.780 36 P CB 0.348 31.742 31.700 -0.509 0.000 0.901 37 F N 2.052 122.123 119.950 0.202 0.000 2.367 37 F HA 0.200 4.731 4.527 0.006 0.000 0.298 37 F C 0.725 176.685 175.800 0.266 0.000 1.094 37 F CA 0.433 58.587 58.000 0.257 0.000 1.409 37 F CB 0.353 39.440 39.000 0.145 0.000 1.064 37 F HN 0.085 nan 8.300 nan 0.000 0.528 38 R N 1.531 121.717 120.500 -0.523 0.000 2.508 38 R HA 0.135 4.476 4.340 0.002 0.000 0.283 38 R C -1.448 174.753 176.300 -0.164 0.000 1.120 38 R CA -0.675 55.052 56.100 -0.623 0.000 0.958 38 R CB 0.757 30.282 30.300 -1.292 0.000 1.215 38 R HN 0.396 nan 8.270 nan 0.000 0.427 39 H N 1.578 120.550 119.070 -0.163 0.000 2.519 39 H HA 0.265 4.822 4.556 0.002 0.000 0.316 39 H C -1.270 174.005 175.328 -0.088 0.000 1.065 39 H CA -0.688 55.321 56.048 -0.066 0.000 1.264 39 H CB 1.795 31.539 29.762 -0.029 0.000 1.413 39 H HN 0.401 nan 8.280 nan 0.000 0.465 40 D N 3.628 124.018 120.400 -0.018 0.000 2.412 40 D HA 0.171 4.812 4.640 0.002 0.000 0.224 40 D C 0.673 176.960 176.300 -0.023 0.000 1.093 40 D CA -0.593 53.382 54.000 -0.042 0.000 0.850 40 D CB 0.909 41.725 40.800 0.026 0.000 1.046 40 D HN 0.626 nan 8.370 nan 0.000 0.507 41 R N 1.922 122.400 120.500 -0.036 0.000 2.090 41 R HA -0.016 4.325 4.340 0.002 0.000 0.219 41 R C 1.883 178.142 176.300 -0.069 0.000 1.100 41 R CA 0.368 56.448 56.100 -0.034 0.000 0.991 41 R CB 0.135 30.417 30.300 -0.030 0.000 0.893 41 R HN 0.473 nan 8.270 nan 0.000 0.443 42 Q N 0.671 120.425 119.800 -0.076 0.000 2.217 42 Q HA -0.169 4.172 4.340 0.002 0.000 0.209 42 Q C 1.528 177.484 176.000 -0.073 0.000 0.988 42 Q CA 1.473 57.224 55.803 -0.085 0.000 0.878 42 Q CB -0.015 28.679 28.738 -0.072 0.000 0.909 42 Q HN 0.396 nan 8.270 nan 0.000 0.424 43 L N -1.772 119.421 121.223 -0.050 0.000 3.135 43 L HA 0.356 4.698 4.340 0.002 0.000 0.279 43 L C 0.681 177.532 176.870 -0.032 0.000 1.200 43 L CA 0.039 54.857 54.840 -0.036 0.000 1.016 43 L CB 0.713 42.760 42.059 -0.021 0.000 1.391 43 L HN 0.188 nan 8.230 nan 0.000 0.588 44 G N 1.455 110.235 108.800 -0.033 0.000 2.333 44 G HA2 -0.267 3.694 3.960 0.002 0.000 0.296 44 G HA3 -0.267 3.694 3.960 0.002 0.000 0.296 44 G C -0.135 174.745 174.900 -0.033 0.000 1.059 44 G CA 0.279 45.366 45.100 -0.022 0.000 1.050 44 G HN 0.379 nan 8.290 nan 0.000 0.508 45 K N -0.998 119.363 120.400 -0.065 0.000 2.502 45 K HA 0.731 5.052 4.320 0.002 0.000 0.257 45 K C 0.037 176.518 176.600 -0.199 0.000 0.938 45 K CA -0.903 55.293 56.287 -0.152 0.000 0.819 45 K CB 2.032 34.380 32.500 -0.253 0.000 1.333 45 K HN 0.131 nan 8.250 nan 0.000 0.434 46 L N 1.730 122.804 121.223 -0.248 0.000 2.331 46 L HA 0.541 4.882 4.340 0.002 0.000 0.268 46 L C -0.500 176.102 176.870 -0.447 0.000 1.015 46 L CA -0.924 53.774 54.840 -0.237 0.000 0.807 46 L CB 1.246 43.192 42.059 -0.189 0.000 1.293 46 L HN 0.506 nan 8.230 nan 0.000 0.451 47 H N 0.483 119.457 119.070 -0.160 0.000 2.934 47 H HA 0.344 4.900 4.556 0.001 0.000 0.340 47 H C -1.544 173.856 175.328 0.120 0.000 1.008 47 H CA -0.494 55.580 56.048 0.044 0.000 1.317 47 H CB 1.702 31.529 29.762 0.109 0.000 1.670 47 H HN 0.325 nan 8.280 nan 0.000 0.516 48 Y N 1.131 121.695 120.300 0.441 0.000 2.487 48 Y HA 0.319 4.870 4.550 0.002 0.000 0.337 48 Y C 0.424 176.452 175.900 0.214 0.000 1.076 48 Y CA -0.634 57.658 58.100 0.320 0.000 1.115 48 Y CB 1.778 40.331 38.460 0.154 0.000 1.235 48 Y HN 0.295 nan 8.280 nan 0.000 0.468 49 K N 3.763 124.321 120.400 0.263 0.000 2.527 49 K HA 0.448 4.769 4.320 0.002 0.000 0.240 49 K C -1.456 175.148 176.600 0.007 0.000 0.989 49 K CA -0.201 56.092 56.287 0.010 0.000 0.985 49 K CB 0.705 33.102 32.500 -0.172 0.000 1.221 49 K HN 0.491 nan 8.250 nan 0.000 0.458 50 L N 4.130 125.332 121.223 -0.035 0.000 2.307 50 L HA 0.436 4.777 4.340 0.002 0.000 0.282 50 L C -0.067 176.805 176.870 0.004 0.000 1.051 50 L CA -1.013 53.756 54.840 -0.118 0.000 0.804 50 L CB 0.932 42.820 42.059 -0.285 0.000 1.197 50 L HN 0.341 nan 8.230 nan 0.000 0.431 51 L N 4.167 125.446 121.223 0.093 0.000 2.395 51 L HA 0.296 4.637 4.340 0.002 0.000 0.269 51 L C -1.922 175.019 176.870 0.118 0.000 1.133 51 L CA -1.730 53.166 54.840 0.093 0.000 0.812 51 L CB 0.342 42.454 42.059 0.088 0.000 1.125 51 L HN 0.322 nan 8.230 nan 0.000 0.452 52 P HA 0.062 nan 4.420 nan 0.000 0.258 52 P C 0.027 177.280 177.300 -0.079 0.000 1.172 52 P CA 0.532 63.611 63.100 -0.034 0.000 0.762 52 P CB 0.385 32.059 31.700 -0.042 0.000 0.764 53 G N 2.926 111.624 108.800 -0.171 0.000 2.360 53 G HA2 0.163 4.124 3.960 0.002 0.000 0.276 53 G HA3 0.163 4.124 3.960 0.002 0.000 0.276 53 G C -1.631 173.000 174.900 -0.447 0.000 1.256 53 G CA -0.782 44.133 45.100 -0.308 0.000 0.890 53 G HN 0.440 nan 8.290 nan 0.000 0.486 54 N N -0.818 117.513 118.700 -0.614 0.000 2.319 54 N HA 0.777 5.518 4.740 0.002 0.000 0.305 54 N C -1.443 173.378 175.510 -1.149 0.000 1.103 54 N CA -0.462 52.161 53.050 -0.712 0.000 0.815 54 N CB 1.939 40.148 38.487 -0.465 0.000 1.288 54 N HN 0.518 nan 8.380 nan 0.000 0.493 55 Y N -0.110 119.769 120.300 -0.702 0.000 2.715 55 Y HA 0.641 5.191 4.550 -0.001 0.000 0.331 55 Y C -0.789 174.657 175.900 -0.755 0.000 1.197 55 Y CA -0.941 56.815 58.100 -0.574 0.000 1.079 55 Y CB 1.360 39.542 38.460 -0.463 0.000 1.298 55 Y HN 0.217 nan 8.280 nan 0.000 0.477 56 I N 1.034 121.388 120.570 -0.361 0.000 2.533 56 I HA 0.328 4.499 4.170 0.002 0.000 0.290 56 I C -0.902 174.914 176.117 -0.501 0.000 1.056 56 I CA -0.790 60.215 61.300 -0.492 0.000 1.057 56 I CB 2.063 39.710 38.000 -0.589 0.000 1.240 56 I HN 0.354 nan 8.210 nan 0.000 0.423 57 K N 6.205 126.360 120.400 -0.408 0.000 2.268 57 K HA 0.461 4.782 4.320 0.002 0.000 0.276 57 K C -1.251 175.127 176.600 -0.371 0.000 1.080 57 K CA -0.455 55.657 56.287 -0.291 0.000 0.910 57 K CB 0.485 32.942 32.500 -0.072 0.000 1.163 57 K HN 0.267 nan 8.250 nan 0.000 0.465 58 F N 1.404 121.228 119.950 -0.211 0.000 2.399 58 F HA 0.404 4.933 4.527 0.004 0.000 0.342 58 F C 1.198 176.799 175.800 -0.332 0.000 1.106 58 F CA -0.195 57.512 58.000 -0.489 0.000 1.196 58 F CB 1.552 39.936 39.000 -1.027 0.000 1.163 58 F HN 0.507 nan 8.300 nan 0.000 0.547 59 G N 2.328 111.038 108.800 -0.149 0.000 2.617 59 G HA2 0.614 4.575 3.960 0.002 0.000 0.306 59 G HA3 0.614 4.575 3.960 0.002 0.000 0.306 59 G C -2.322 172.495 174.900 -0.137 0.000 1.360 59 G CA -0.621 44.361 45.100 -0.198 0.000 0.983 59 G HN 0.555 nan 8.290 nan 0.000 0.496 60 L N 2.108 123.154 121.223 -0.295 0.000 2.471 60 L HA 0.603 4.944 4.340 0.002 0.000 0.263 60 L C -1.718 174.893 176.870 -0.431 0.000 0.985 60 L CA -1.133 53.604 54.840 -0.172 0.000 0.868 60 L CB 0.759 42.888 42.059 0.116 0.000 1.203 60 L HN 0.510 nan 8.230 nan 0.000 0.429 61 Y N 4.015 124.297 120.300 -0.029 0.000 2.341 61 Y HA 0.755 5.306 4.550 0.001 0.000 0.337 61 Y C -0.093 175.724 175.900 -0.138 0.000 1.014 61 Y CA -1.057 57.016 58.100 -0.045 0.000 1.111 61 Y CB 1.829 40.305 38.460 0.027 0.000 1.194 61 Y HN 0.242 nan 8.280 nan 0.000 0.462 62 V N 5.078 124.951 119.914 -0.068 0.000 2.623 62 V HA 0.318 4.440 4.120 0.002 0.000 0.304 62 V C -0.616 175.424 176.094 -0.090 0.000 1.054 62 V CA -0.940 61.220 62.300 -0.232 0.000 0.882 62 V CB 2.079 33.426 31.823 -0.794 0.000 1.002 62 V HN 0.652 nan 8.190 nan 0.000 0.424 63 L N 5.388 126.658 121.223 0.078 0.000 2.272 63 L HA 0.417 4.758 4.340 0.002 0.000 0.284 63 L C 1.365 178.269 176.870 0.057 0.000 1.045 63 L CA -0.386 54.501 54.840 0.078 0.000 0.842 63 L CB 1.086 43.217 42.059 0.120 0.000 1.224 63 L HN 0.701 nan 8.230 nan 0.000 0.430 64 K N 1.339 121.725 120.400 -0.024 0.000 1.987 64 K HA -0.182 4.140 4.320 0.002 0.000 0.216 64 K C 1.346 178.023 176.600 0.129 0.000 1.051 64 K CA 1.713 58.015 56.287 0.025 0.000 0.942 64 K CB 0.029 32.533 32.500 0.008 0.000 0.722 64 K HN 0.575 nan 8.250 nan 0.000 0.444 65 N N 0.846 119.602 118.700 0.093 0.000 2.453 65 N HA -0.114 4.628 4.740 0.002 0.000 0.183 65 N C 1.106 176.688 175.510 0.119 0.000 1.041 65 N CA 0.859 53.968 53.050 0.098 0.000 0.900 65 N CB 0.060 38.584 38.487 0.062 0.000 0.961 65 N HN 0.254 nan 8.380 nan 0.000 0.443 66 Q N 0.415 120.298 119.800 0.139 0.000 2.246 66 Q HA 0.034 4.375 4.340 0.002 0.000 0.202 66 Q C -0.341 175.826 176.000 0.277 0.000 0.883 66 Q CA -0.089 55.815 55.803 0.167 0.000 0.952 66 Q CB 0.062 28.870 28.738 0.117 0.000 1.078 66 Q HN 0.134 nan 8.270 nan 0.000 0.493 67 D N 0.141 120.724 120.400 0.306 0.000 2.737 67 D HA -0.259 4.382 4.640 0.002 0.000 0.233 67 D C -1.175 175.395 176.300 0.451 0.000 1.155 67 D CA 0.645 54.903 54.000 0.429 0.000 0.667 67 D CB -1.281 39.813 40.800 0.490 0.000 1.060 67 D HN 0.390 nan 8.370 nan 0.000 0.427 68 Y N -0.354 120.064 120.300 0.196 0.000 2.341 68 Y HA 0.569 5.120 4.550 0.002 0.000 0.337 68 Y C -0.398 175.554 175.900 0.088 0.000 1.014 68 Y CA -0.251 57.920 58.100 0.119 0.000 1.111 68 Y CB 1.332 39.824 38.460 0.053 0.000 1.194 68 Y HN 0.118 nan 8.280 nan 0.000 0.462 69 A N 7.494 130.001 122.820 -0.521 0.000 2.359 69 A HA 0.677 4.998 4.320 0.002 0.000 0.303 69 A C -1.297 175.931 177.584 -0.593 0.000 1.066 69 A CA -0.921 50.869 52.037 -0.412 0.000 0.730 69 A CB 1.174 20.149 19.000 -0.041 0.000 1.211 69 A HN 0.856 nan 8.150 nan 0.000 0.439 70 R N 1.870 122.168 120.500 -0.336 0.000 2.589 70 R HA 0.694 5.035 4.340 0.002 0.000 0.293 70 R C -1.887 174.508 176.300 0.158 0.000 0.963 70 R CA -0.512 55.543 56.100 -0.076 0.000 0.905 70 R CB 1.169 31.529 30.300 0.101 0.000 1.144 70 R HN 0.682 nan 8.270 nan 0.000 0.459 71 F N 2.724 122.692 119.950 0.031 0.000 2.518 71 F HA 0.433 4.962 4.527 0.003 0.000 0.323 71 F C -1.095 174.798 175.800 0.156 0.000 1.129 71 F CA -0.475 57.592 58.000 0.110 0.000 0.920 71 F CB 1.760 40.871 39.000 0.186 0.000 1.160 71 F HN 0.535 nan 8.300 nan 0.000 0.440 72 E N 6.024 125.907 120.200 -0.528 0.000 2.277 72 E HA 0.604 4.955 4.350 0.002 0.000 0.266 72 E C -1.307 174.969 176.600 -0.541 0.000 0.901 72 E CA -0.983 55.203 56.400 -0.357 0.000 0.782 72 E CB 3.082 32.785 29.700 0.005 0.000 1.228 72 E HN 0.549 nan 8.360 nan 0.000 0.424 73 I N 1.664 122.106 120.570 -0.213 0.000 2.447 73 I HA 0.512 4.683 4.170 0.002 0.000 0.287 73 I C -0.647 175.448 176.117 -0.036 0.000 1.023 73 I CA -0.615 60.607 61.300 -0.131 0.000 1.083 73 I CB 1.813 39.830 38.000 0.028 0.000 1.245 73 I HN 0.458 nan 8.210 nan 0.000 0.434 74 A N 6.564 129.341 122.820 -0.072 0.000 2.356 74 A HA 0.632 4.954 4.320 0.002 0.000 0.323 74 A C -1.610 176.002 177.584 0.047 0.000 1.119 74 A CA -0.531 51.517 52.037 0.017 0.000 0.790 74 A CB 1.871 20.885 19.000 0.024 0.000 1.273 74 A HN 0.837 nan 8.150 nan 0.000 0.452 75 W N 3.103 124.352 121.300 -0.085 0.000 2.429 75 W HA 0.562 5.221 4.660 -0.002 0.000 0.314 75 W C -2.033 174.451 176.519 -0.058 0.000 1.062 75 W CA -0.416 56.876 57.345 -0.089 0.000 1.211 75 W CB 1.560 30.974 29.460 -0.076 0.000 1.305 75 W HN 0.425 nan 8.180 nan 0.000 0.476 76 V N 6.636 126.218 119.914 -0.554 0.000 2.370 76 V HA 0.082 4.203 4.120 0.002 0.000 0.283 76 V C -0.714 175.111 176.094 -0.448 0.000 1.023 76 V CA -0.393 61.663 62.300 -0.407 0.000 0.857 76 V CB 1.265 32.827 31.823 -0.436 0.000 0.985 76 V HN 0.450 nan 8.190 nan 0.000 0.443 77 H N 4.338 123.262 119.070 -0.243 0.000 2.638 77 H HA 0.652 5.209 4.556 0.003 0.000 0.317 77 H C -1.043 174.239 175.328 -0.078 0.000 1.006 77 H CA -0.468 55.516 56.048 -0.108 0.000 1.222 77 H CB 1.491 31.322 29.762 0.114 0.000 1.419 77 H HN 0.374 nan 8.280 nan 0.000 0.489 78 V N 5.891 125.537 119.914 -0.446 0.000 2.378 78 V HA 0.302 4.423 4.120 0.002 0.000 0.288 78 V C -0.158 175.701 176.094 -0.392 0.000 1.016 78 V CA -0.881 61.222 62.300 -0.329 0.000 0.840 78 V CB 1.173 32.907 31.823 -0.150 0.000 0.994 78 V HN 0.759 nan 8.190 nan 0.000 0.431 79 D N 2.626 122.832 120.400 -0.324 0.000 2.564 79 D HA 0.392 5.034 4.640 0.002 0.000 0.273 79 D C 1.056 177.294 176.300 -0.104 0.000 1.192 79 D CA -0.731 53.141 54.000 -0.213 0.000 1.080 79 D CB 1.219 41.945 40.800 -0.124 0.000 1.160 79 D HN 0.293 nan 8.370 nan 0.000 0.607 80 K N 0.188 120.552 120.400 -0.059 0.000 2.097 80 K HA -0.104 4.217 4.320 0.002 0.000 0.206 80 K C 1.198 177.783 176.600 -0.026 0.000 1.049 80 K CA 1.154 57.419 56.287 -0.036 0.000 0.933 80 K CB -0.018 32.470 32.500 -0.020 0.000 0.717 80 K HN 0.475 nan 8.250 nan 0.000 0.442 81 D N -0.114 120.273 120.400 -0.021 0.000 2.378 81 D HA -0.075 4.567 4.640 0.002 0.000 0.227 81 D C 0.880 177.173 176.300 -0.013 0.000 1.012 81 D CA 1.003 54.996 54.000 -0.011 0.000 0.905 81 D CB 0.052 40.850 40.800 -0.003 0.000 0.895 81 D HN 0.318 nan 8.370 nan 0.000 0.532 82 G N 1.285 110.071 108.800 -0.024 0.000 2.137 82 G HA2 -0.313 3.648 3.960 0.002 0.000 0.237 82 G HA3 -0.313 3.648 3.960 0.002 0.000 0.237 82 G C 0.077 174.967 174.900 -0.016 0.000 1.002 82 G CA 0.312 45.399 45.100 -0.021 0.000 0.702 82 G HN 0.590 nan 8.290 nan 0.000 0.515 83 K N -0.022 120.363 120.400 -0.025 0.000 2.118 83 K HA 0.740 5.061 4.320 0.002 0.000 0.267 83 K C 0.044 176.628 176.600 -0.027 0.000 0.991 83 K CA -0.792 55.489 56.287 -0.009 0.000 0.916 83 K CB 0.506 33.009 32.500 0.005 0.000 1.041 83 K HN 0.173 nan 8.250 nan 0.000 0.455 84 I N 2.913 123.487 120.570 0.006 0.000 2.498 84 I HA 0.255 4.427 4.170 0.002 0.000 0.290 84 I C -0.781 175.364 176.117 0.047 0.000 1.032 84 I CA -0.650 60.650 61.300 -0.001 0.000 1.073 84 I CB 2.031 40.037 38.000 0.010 0.000 1.251 84 I HN 0.742 nan 8.210 nan 0.000 0.426 85 E N 6.435 126.675 120.200 0.067 0.000 2.292 85 E HA 0.463 4.815 4.350 0.002 0.000 0.272 85 E C -1.569 175.099 176.600 0.113 0.000 0.881 85 E CA -0.490 55.975 56.400 0.108 0.000 0.754 85 E CB 2.491 32.282 29.700 0.152 0.000 1.201 85 E HN 0.601 nan 8.360 nan 0.000 0.425 86 E N 2.772 123.034 120.200 0.103 0.000 2.288 86 E HA 0.552 4.903 4.350 0.002 0.000 0.268 86 E C -1.103 175.560 176.600 0.104 0.000 0.885 86 E CA -0.884 55.579 56.400 0.105 0.000 0.767 86 E CB 2.278 32.038 29.700 0.101 0.000 1.220 86 E HN 0.359 nan 8.360 nan 0.000 0.427 87 R N 0.828 121.400 120.500 0.120 0.000 2.548 87 R HA 0.317 4.658 4.340 0.002 0.000 0.280 87 R C -1.140 175.215 176.300 0.090 0.000 1.061 87 R CA -0.698 55.454 56.100 0.087 0.000 0.915 87 R CB 1.988 32.328 30.300 0.067 0.000 1.210 87 R HN 0.344 nan 8.270 nan 0.000 0.442 88 T N 1.653 116.241 114.554 0.057 0.000 2.901 88 T HA 0.110 4.461 4.350 0.002 0.000 0.301 88 T C 1.217 175.948 174.700 0.052 0.000 1.012 88 T CA -0.268 61.861 62.100 0.048 0.000 1.135 88 T CB 1.026 69.907 68.868 0.022 0.000 0.936 88 T HN 0.551 nan 8.240 nan 0.000 0.539 89 V N 0.566 120.526 119.914 0.076 0.000 3.477 89 V HA 0.516 4.637 4.120 0.002 0.000 0.297 89 V C -0.329 175.871 176.094 0.177 0.000 1.433 89 V CA -0.151 62.200 62.300 0.084 0.000 1.052 89 V CB -0.788 31.074 31.823 0.065 0.000 0.895 89 V HN 0.781 nan 8.190 nan 0.000 0.438 90 Y N -0.426 119.870 120.300 -0.007 0.000 2.573 90 Y HA 0.640 5.191 4.550 0.001 0.000 0.328 90 Y C -1.112 174.778 175.900 -0.017 0.000 1.170 90 Y CA -0.104 57.999 58.100 0.005 0.000 1.078 90 Y CB 1.577 40.058 38.460 0.034 0.000 1.341 90 Y HN 0.052 nan 8.280 nan 0.000 0.459 91 S N 5.951 121.272 115.700 -0.632 0.000 2.548 91 S HA 0.777 5.248 4.470 0.002 0.000 0.278 91 S C -2.223 172.049 174.600 -0.547 0.000 1.150 91 S CA -0.513 57.432 58.200 -0.426 0.000 0.907 91 S CB 0.947 64.035 63.200 -0.187 0.000 1.108 91 S HN 0.801 nan 8.310 nan 0.000 0.459 92 I N 2.877 123.274 120.570 -0.289 0.000 2.692 92 I HA 0.486 4.657 4.170 0.002 0.000 0.293 92 I C -1.282 174.810 176.117 -0.042 0.000 1.200 92 I CA -0.437 60.772 61.300 -0.152 0.000 1.036 92 I CB 1.901 39.866 38.000 -0.059 0.000 1.258 92 I HN 0.690 nan 8.210 nan 0.000 0.421 93 E N 4.415 124.576 120.200 -0.065 0.000 2.191 93 E HA 0.622 4.973 4.350 0.002 0.000 0.274 93 E C -0.999 175.491 176.600 -0.182 0.000 0.948 93 E CA -0.578 55.736 56.400 -0.144 0.000 0.802 93 E CB 2.440 32.127 29.700 -0.023 0.000 1.137 93 E HN 0.518 nan 8.360 nan 0.000 0.397 94 T N 0.975 115.345 114.554 -0.308 0.000 2.733 94 T HA 0.243 4.594 4.350 0.002 0.000 0.312 94 T C -1.589 172.940 174.700 -0.284 0.000 1.590 94 T CA -0.726 61.203 62.100 -0.286 0.000 1.005 94 T CB 0.176 68.996 68.868 -0.080 0.000 1.528 94 T HN 0.320 nan 8.240 nan 0.000 0.496 95 Y N 1.676 121.950 120.300 -0.044 0.000 2.578 95 Y HA 0.167 4.718 4.550 0.002 0.000 0.339 95 Y C 1.485 177.374 175.900 -0.019 0.000 1.231 95 Y CA 0.048 58.124 58.100 -0.039 0.000 1.461 95 Y CB 0.431 38.775 38.460 -0.194 0.000 1.323 95 Y HN 0.678 nan 8.280 nan 0.000 0.590 96 W N 4.274 125.618 121.300 0.073 0.000 2.409 96 W HA -0.168 4.493 4.660 0.002 0.000 0.299 96 W C 2.104 178.698 176.519 0.126 0.000 1.203 96 W CA 1.741 59.145 57.345 0.097 0.000 1.298 96 W CB -0.106 29.429 29.460 0.126 0.000 1.127 96 W HN 0.944 nan 8.180 nan 0.000 0.528 97 H N -0.108 118.961 119.070 -0.002 0.000 2.457 97 H HA -0.194 4.364 4.556 0.002 0.000 0.297 97 H C 2.097 177.336 175.328 -0.147 0.000 1.092 97 H CA 1.615 57.548 56.048 -0.191 0.000 1.309 97 H CB -0.959 28.765 29.762 -0.063 0.000 1.382 97 H HN 0.220 nan 8.280 nan 0.000 0.535 98 I N 0.312 120.558 120.570 -0.540 0.000 2.133 98 I HA -0.237 3.934 4.170 0.002 0.000 0.238 98 I C 2.604 178.645 176.117 -0.128 0.000 1.074 98 I CA 1.306 62.475 61.300 -0.219 0.000 1.342 98 I CB -0.454 37.457 38.000 -0.148 0.000 1.053 98 I HN 0.105 nan 8.210 nan 0.000 0.404 99 F N 1.542 121.362 119.950 -0.217 0.000 2.063 99 F HA -0.318 4.210 4.527 0.002 0.000 0.298 99 F C 2.334 177.932 175.800 -0.338 0.000 1.109 99 F CA 1.841 59.739 58.000 -0.170 0.000 1.212 99 F CB -0.367 38.671 39.000 0.063 0.000 0.973 99 F HN -0.034 nan 8.300 nan 0.000 0.480 100 I N 0.135 120.298 120.570 -0.679 0.000 2.361 100 I HA -0.303 3.868 4.170 0.002 0.000 0.251 100 I C 1.912 177.770 176.117 -0.431 0.000 1.133 100 I CA 2.075 62.932 61.300 -0.737 0.000 1.413 100 I CB -0.403 37.062 38.000 -0.893 0.000 1.073 100 I HN 0.272 nan 8.210 nan 0.000 0.424 101 D N 0.536 120.752 120.400 -0.307 0.000 2.312 101 D HA -0.142 4.500 4.640 0.002 0.000 0.211 101 D C 2.103 178.307 176.300 -0.160 0.000 0.964 101 D CA 0.730 54.623 54.000 -0.178 0.000 0.877 101 D CB 0.005 40.750 40.800 -0.091 0.000 0.924 101 D HN 0.366 nan 8.370 nan 0.000 0.515 102 I N 0.486 120.923 120.570 -0.222 0.000 2.335 102 I HA -0.215 3.956 4.170 0.002 0.000 0.251 102 I C 2.205 178.208 176.117 -0.189 0.000 1.129 102 I CA 0.905 62.107 61.300 -0.163 0.000 1.402 102 I CB -0.369 37.499 38.000 -0.221 0.000 1.069 102 I HN 0.155 nan 8.210 nan 0.000 0.424 103 E N 1.120 121.167 120.200 -0.256 0.000 2.065 103 E HA -0.260 4.091 4.350 0.002 0.000 0.201 103 E C 1.606 178.147 176.600 -0.100 0.000 1.016 103 E CA 1.531 57.825 56.400 -0.177 0.000 0.818 103 E CB -0.155 29.441 29.700 -0.174 0.000 0.749 103 E HN 0.488 nan 8.360 nan 0.000 0.453 104 N N 1.186 119.832 118.700 -0.091 0.000 2.550 104 N HA -0.078 4.663 4.740 0.002 0.000 0.186 104 N C -0.092 175.397 175.510 -0.035 0.000 1.110 104 N CA 0.410 53.427 53.050 -0.055 0.000 0.912 104 N CB -0.089 38.366 38.487 -0.053 0.000 0.968 104 N HN 0.093 nan 8.380 nan 0.000 0.448 105 D N 1.152 121.531 120.400 -0.035 0.000 2.349 105 D HA 0.008 4.649 4.640 0.002 0.000 0.266 105 D C 1.492 177.779 176.300 -0.022 0.000 1.293 105 D CA -0.023 53.975 54.000 -0.003 0.000 0.926 105 D CB 0.672 41.502 40.800 0.049 0.000 1.090 105 D HN 0.066 nan 8.370 nan 0.000 0.502 106 L N 3.328 124.546 121.223 -0.008 0.000 1.990 106 L HA -0.163 4.179 4.340 0.002 0.000 0.213 106 L C 1.015 177.871 176.870 -0.023 0.000 1.072 106 L CA 0.966 55.798 54.840 -0.014 0.000 0.755 106 L CB -0.322 41.732 42.059 -0.008 0.000 0.889 106 L HN 0.315 nan 8.230 nan 0.000 0.432 107 N N 0.426 119.118 118.700 -0.012 0.000 2.609 107 N HA 0.321 5.062 4.740 0.002 0.000 0.234 107 N C -0.992 174.482 175.510 -0.060 0.000 1.001 107 N CA 0.014 53.051 53.050 -0.020 0.000 0.926 107 N CB 1.381 39.874 38.487 0.009 0.000 1.130 107 N HN 0.328 nan 8.380 nan 0.000 0.510 108 C N 0.734 119.929 119.300 -0.176 0.000 3.302 108 C HA 0.491 4.952 4.460 0.002 0.000 0.347 108 C C -2.964 171.804 174.990 -0.369 0.000 1.218 108 C CA -1.720 56.994 59.018 -0.508 0.000 1.234 108 C CB 0.765 28.076 27.740 -0.716 0.000 1.551 108 C HN 0.342 nan 8.230 nan 0.000 0.501 109 P HA 0.024 nan 4.420 nan 0.000 0.261 109 P C 0.295 177.571 177.300 -0.040 0.000 1.173 109 P CA 0.500 63.505 63.100 -0.158 0.000 0.760 109 P CB 0.150 31.747 31.700 -0.172 0.000 0.783 110 Y N 4.706 124.986 120.300 -0.034 0.000 2.060 110 Y HA -0.218 4.333 4.550 0.002 0.000 0.276 110 Y C 2.338 178.300 175.900 0.104 0.000 1.127 110 Y CA 1.706 59.847 58.100 0.068 0.000 1.104 110 Y CB -1.062 37.513 38.460 0.191 0.000 0.983 110 Y HN 0.132 nan 8.280 nan 0.000 0.483 111 V N 0.465 120.369 119.914 -0.017 0.000 2.370 111 V HA -0.301 3.821 4.120 0.002 0.000 0.252 111 V C 2.427 178.412 176.094 -0.183 0.000 1.068 111 V CA 2.212 64.409 62.300 -0.173 0.000 1.061 111 V CB -0.800 30.890 31.823 -0.223 0.000 0.656 111 V HN 0.528 nan 8.190 nan 0.000 0.455 112 L N 0.452 121.544 121.223 -0.218 0.000 2.005 112 L HA 0.038 4.379 4.340 0.002 0.000 0.207 112 L C 2.533 179.318 176.870 -0.142 0.000 1.072 112 L CA 2.535 57.239 54.840 -0.226 0.000 0.744 112 L CB -1.090 40.805 42.059 -0.275 0.000 0.895 112 L HN 0.299 nan 8.230 nan 0.000 0.433 113 A N -0.537 122.198 122.820 -0.143 0.000 1.892 113 A HA -0.304 4.017 4.320 0.002 0.000 0.218 113 A C 2.357 179.885 177.584 -0.094 0.000 1.188 113 A CA 2.222 54.195 52.037 -0.106 0.000 0.631 113 A CB -0.728 18.276 19.000 0.007 0.000 0.822 113 A HN 0.403 nan 8.150 nan 0.000 0.447 114 K N -0.834 119.476 120.400 -0.151 0.000 2.032 114 K HA -0.136 4.186 4.320 0.002 0.000 0.209 114 K C 1.587 178.149 176.600 -0.063 0.000 1.048 114 K CA 1.640 57.845 56.287 -0.137 0.000 0.927 114 K CB -0.784 31.578 32.500 -0.230 0.000 0.712 114 K HN 0.415 nan 8.250 nan 0.000 0.441 115 F N 1.068 120.948 119.950 -0.118 0.000 2.025 115 F HA -0.193 4.336 4.527 0.002 0.000 0.297 115 F C 1.848 177.713 175.800 0.109 0.000 1.132 115 F CA 1.849 59.828 58.000 -0.035 0.000 1.191 115 F CB -0.622 38.391 39.000 0.020 0.000 0.963 115 F HN 0.004 nan 8.300 nan 0.000 0.481 116 I N 0.397 120.929 120.570 -0.063 0.000 2.194 116 I HA -0.343 3.828 4.170 0.002 0.000 0.246 116 I C 2.550 178.578 176.117 -0.148 0.000 1.093 116 I CA 2.105 63.327 61.300 -0.129 0.000 1.355 116 I CB -0.739 36.992 38.000 -0.448 0.000 1.046 116 I HN 0.371 nan 8.210 nan 0.000 0.413 117 E N 1.179 121.292 120.200 -0.145 0.000 2.152 117 E HA -0.185 4.166 4.350 0.002 0.000 0.192 117 E C 2.102 178.617 176.600 -0.141 0.000 0.983 117 E CA 0.895 57.226 56.400 -0.116 0.000 0.818 117 E CB 0.001 29.656 29.700 -0.075 0.000 0.758 117 E HN 0.472 nan 8.360 nan 0.000 0.467 118 M N 1.821 121.304 119.600 -0.195 0.000 2.682 118 M HA 0.041 4.522 4.480 0.002 0.000 0.235 118 M C 0.406 176.459 176.300 -0.411 0.000 1.114 118 M CA 0.090 55.250 55.300 -0.233 0.000 1.053 118 M CB -0.184 32.266 32.600 -0.250 0.000 1.599 118 M HN -0.008 nan 8.290 nan 0.000 0.520 119 R N 2.170 122.302 120.500 -0.613 0.000 2.598 119 R HA 0.006 4.347 4.340 0.002 0.000 0.266 119 R C -2.527 173.502 176.300 -0.451 0.000 0.977 119 R CA -0.796 54.782 56.100 -0.870 0.000 1.097 119 R CB -1.116 28.959 30.300 -0.376 0.000 0.911 119 R HN -0.009 nan 8.270 nan 0.000 0.419 120 P HA 0.053 nan 4.420 nan 0.000 0.275 120 P C -0.676 176.586 177.300 -0.063 0.000 1.227 120 P CA -0.106 62.907 63.100 -0.146 0.000 0.781 120 P CB 0.756 32.405 31.700 -0.084 0.000 0.906 121 E N 1.094 121.283 120.200 -0.018 0.000 2.425 121 E HA 0.027 4.378 4.350 0.002 0.000 0.258 121 E C 0.012 176.665 176.600 0.088 0.000 1.151 121 E CA -0.370 56.057 56.400 0.045 0.000 0.958 121 E CB 0.151 29.880 29.700 0.048 0.000 0.968 121 E HN 0.353 nan 8.360 nan 0.000 0.451 122 F N 1.265 121.206 119.950 -0.016 0.000 2.623 122 F HA -0.137 4.392 4.527 0.003 0.000 0.386 122 F C 0.810 176.637 175.800 0.045 0.000 1.068 122 F CA 0.938 58.919 58.000 -0.030 0.000 1.265 122 F CB -0.400 38.565 39.000 -0.058 0.000 1.026 122 F HN 0.590 nan 8.300 nan 0.000 0.568 123 H N 2.365 120.912 119.070 -0.872 0.000 2.741 123 H HA -0.229 4.328 4.556 0.002 0.000 0.305 123 H C -0.321 174.828 175.328 -0.297 0.000 1.169 123 H CA 1.084 56.718 56.048 -0.690 0.000 1.144 123 H CB -0.631 28.625 29.762 -0.842 0.000 1.397 123 H HN 0.568 nan 8.280 nan 0.000 0.409 124 K N -0.429 119.930 120.400 -0.069 0.000 2.499 124 K HA 0.372 4.693 4.320 0.002 0.000 0.277 124 K C 0.028 176.624 176.600 -0.008 0.000 1.025 124 K CA -0.246 56.026 56.287 -0.025 0.000 0.900 124 K CB 1.893 34.387 32.500 -0.010 0.000 1.494 124 K HN 0.125 nan 8.250 nan 0.000 0.442 125 T N -1.491 113.075 114.554 0.020 0.000 2.912 125 T HA 0.711 5.063 4.350 0.002 0.000 0.280 125 T C 0.293 175.009 174.700 0.027 0.000 0.989 125 T CA -0.857 61.268 62.100 0.042 0.000 0.995 125 T CB 1.515 70.444 68.868 0.102 0.000 1.077 125 T HN 0.592 nan 8.240 nan 0.000 0.531 126 A N 0.355 123.207 122.820 0.053 0.000 2.336 126 A HA 0.726 5.048 4.320 0.002 0.000 0.291 126 A C -0.858 176.817 177.584 0.152 0.000 1.266 126 A CA -1.002 51.056 52.037 0.035 0.000 0.891 126 A CB 0.698 19.703 19.000 0.009 0.000 1.366 126 A HN 0.953 nan 8.150 nan 0.000 0.507 127 W N -0.396 120.831 121.300 -0.121 0.000 3.571 127 W HA 0.475 5.136 4.660 0.002 0.000 0.294 127 W C -2.462 174.020 176.519 -0.062 0.000 1.257 127 W CA -0.393 56.878 57.345 -0.125 0.000 1.206 127 W CB 1.330 30.649 29.460 -0.235 0.000 1.325 127 W HN 0.531 nan 8.180 nan 0.000 0.546 128 V N 4.548 123.792 119.914 -1.117 0.000 2.407 128 V HA 0.096 4.217 4.120 0.002 0.000 0.278 128 V C 0.192 175.910 176.094 -0.627 0.000 1.037 128 V CA -0.164 61.711 62.300 -0.708 0.000 0.900 128 V CB 1.357 32.902 31.823 -0.463 0.000 0.983 128 V HN 0.460 nan 8.190 nan 0.000 0.459 129 E N 2.629 122.755 120.200 -0.123 0.000 2.415 129 E HA 0.045 4.397 4.350 0.002 0.000 0.262 129 E C 0.279 176.948 176.600 0.115 0.000 1.038 129 E CA 0.079 56.532 56.400 0.089 0.000 0.921 129 E CB 0.500 30.296 29.700 0.160 0.000 0.950 129 E HN 0.678 nan 8.360 nan 0.000 0.438 130 E N 1.773 122.071 120.200 0.163 0.000 1.858 130 E HA 0.042 4.394 4.350 0.002 0.000 0.267 130 E C -0.884 175.809 176.600 0.155 0.000 1.215 130 E CA -0.114 56.380 56.400 0.156 0.000 0.952 130 E CB 0.251 30.046 29.700 0.159 0.000 1.058 130 E HN 0.272 nan 8.360 nan 0.000 0.407 131 S N 2.924 118.740 115.700 0.194 0.000 2.651 131 S HA 0.255 4.726 4.470 0.002 0.000 0.291 131 S C 0.463 175.136 174.600 0.123 0.000 1.141 131 S CA -0.673 57.635 58.200 0.179 0.000 1.027 131 S CB 0.814 64.190 63.200 0.293 0.000 1.043 131 S HN 0.697 nan 8.310 nan 0.000 0.530 132 N N 1.491 120.227 118.700 0.060 0.000 2.181 132 N HA 0.069 4.810 4.740 0.002 0.000 0.207 132 N C -0.285 175.210 175.510 -0.026 0.000 1.182 132 N CA -0.304 52.764 53.050 0.031 0.000 0.893 132 N CB -0.390 38.115 38.487 0.031 0.000 1.032 132 N HN 0.549 nan 8.380 nan 0.000 0.513 133 Y N 1.604 121.758 120.300 -0.243 0.000 2.578 133 Y HA 0.423 4.974 4.550 0.003 0.000 0.339 133 Y C -0.220 175.446 175.900 -0.391 0.000 1.231 133 Y CA 0.130 57.998 58.100 -0.387 0.000 1.461 133 Y CB 0.643 38.736 38.460 -0.613 0.000 1.323 133 Y HN 0.011 nan 8.280 nan 0.000 0.590 134 S N 5.005 120.057 115.700 -1.080 0.000 2.595 134 S HA 0.576 5.047 4.470 0.002 0.000 0.281 134 S C -1.002 173.068 174.600 -0.884 0.000 1.117 134 S CA -0.788 57.006 58.200 -0.678 0.000 0.873 134 S CB 1.286 64.320 63.200 -0.277 0.000 1.108 134 S HN 0.677 nan 8.310 nan 0.000 0.477 135 I N -0.037 120.405 120.570 -0.213 0.000 2.488 135 I HA 0.722 4.894 4.170 0.002 0.000 0.299 135 I C 1.257 177.382 176.117 0.013 0.000 0.984 135 I CA -0.952 60.342 61.300 -0.009 0.000 1.250 135 I CB 0.934 39.140 38.000 0.343 0.000 1.389 135 I HN 0.684 nan 8.210 nan 0.000 0.488 136 A N 3.688 126.521 122.820 0.022 0.000 1.903 136 A HA -0.175 4.146 4.320 0.002 0.000 0.219 136 A C 1.101 178.712 177.584 0.044 0.000 1.191 136 A CA 1.517 53.568 52.037 0.022 0.000 0.638 136 A CB -0.976 18.043 19.000 0.031 0.000 0.823 136 A HN 0.896 nan 8.150 nan 0.000 0.451 137 E N 0.509 120.753 120.200 0.073 0.000 2.409 137 E HA 0.350 4.701 4.350 0.002 0.000 0.257 137 E C -0.057 176.591 176.600 0.080 0.000 1.150 137 E CA 0.294 56.734 56.400 0.067 0.000 0.942 137 E CB 0.357 30.097 29.700 0.066 0.000 0.979 137 E HN 0.644 nan 8.360 nan 0.000 0.447 138 D N -0.622 119.815 120.400 0.063 0.000 2.440 138 D HA 0.057 4.698 4.640 0.002 0.000 0.258 138 D C 0.316 176.659 176.300 0.073 0.000 1.092 138 D CA -0.519 53.526 54.000 0.075 0.000 1.016 138 D CB 0.394 41.226 40.800 0.053 0.000 1.141 138 D HN 0.459 nan 8.370 nan 0.000 0.552 139 D N -0.156 120.305 120.400 0.101 0.000 2.133 139 D HA -0.266 4.376 4.640 0.002 0.000 0.192 139 D C 1.796 178.128 176.300 0.053 0.000 1.001 139 D CA 1.187 55.249 54.000 0.103 0.000 0.844 139 D CB -0.096 40.843 40.800 0.232 0.000 0.944 139 D HN 0.273 nan 8.370 nan 0.000 0.447 140 I N 0.662 121.251 120.570 0.031 0.000 2.076 140 I HA -0.261 3.910 4.170 0.002 0.000 0.237 140 I C 2.630 178.743 176.117 -0.008 0.000 1.059 140 I CA 1.553 62.847 61.300 -0.010 0.000 1.317 140 I CB -1.503 36.479 38.000 -0.030 0.000 1.037 140 I HN 0.248 nan 8.210 nan 0.000 0.398 141 Q N -0.133 119.668 119.800 0.002 0.000 2.197 141 Q HA -0.246 4.096 4.340 0.002 0.000 0.207 141 Q C 2.253 178.253 176.000 0.001 0.000 0.984 141 Q CA 1.719 57.524 55.803 0.003 0.000 0.869 141 Q CB -0.233 28.514 28.738 0.014 0.000 0.906 141 Q HN 0.524 nan 8.270 nan 0.000 0.426 142 M N 0.178 119.778 119.600 -0.000 0.000 2.077 142 M HA -0.171 4.311 4.480 0.002 0.000 0.261 142 M C 2.041 178.328 176.300 -0.022 0.000 1.070 142 M CA 1.393 56.682 55.300 -0.018 0.000 1.125 142 M CB 0.032 32.594 32.600 -0.064 0.000 1.339 142 M HN 0.096 nan 8.290 nan 0.000 0.409 143 V N 1.084 120.990 119.914 -0.012 0.000 2.332 143 V HA -0.259 3.862 4.120 0.002 0.000 0.248 143 V C 2.392 178.452 176.094 -0.057 0.000 1.055 143 V CA 1.845 64.141 62.300 -0.007 0.000 1.038 143 V CB -1.007 30.818 31.823 0.003 0.000 0.651 143 V HN 0.482 nan 8.190 nan 0.000 0.450 144 E N 0.989 121.162 120.200 -0.046 0.000 2.023 144 E HA -0.191 4.160 4.350 0.002 0.000 0.196 144 E C 2.563 179.143 176.600 -0.033 0.000 1.003 144 E CA 1.879 58.249 56.400 -0.050 0.000 0.809 144 E CB -0.918 28.765 29.700 -0.028 0.000 0.755 144 E HN 0.757 nan 8.360 nan 0.000 0.449 145 S N 1.336 117.032 115.700 -0.008 0.000 2.381 145 S HA -0.225 4.246 4.470 0.002 0.000 0.230 145 S C 2.263 176.887 174.600 0.040 0.000 1.052 145 S CA 1.626 59.838 58.200 0.019 0.000 1.068 145 S CB -0.912 62.297 63.200 0.014 0.000 0.918 145 S HN 0.229 nan 8.310 nan 0.000 0.448 146 I N 2.089 122.662 120.570 0.004 0.000 2.127 146 I HA -0.225 3.947 4.170 0.002 0.000 0.241 146 I C 2.872 179.004 176.117 0.025 0.000 1.075 146 I CA 1.899 63.213 61.300 0.024 0.000 1.334 146 I CB -0.459 37.545 38.000 0.006 0.000 1.040 146 I HN 0.360 nan 8.210 nan 0.000 0.405 147 K N 1.368 121.684 120.400 -0.142 0.000 1.991 147 K HA -0.257 4.064 4.320 0.002 0.000 0.212 147 K C 2.407 178.985 176.600 -0.038 0.000 1.049 147 K CA 1.774 57.896 56.287 -0.275 0.000 0.932 147 K CB -0.223 32.047 32.500 -0.383 0.000 0.717 147 K HN 0.103 nan 8.250 nan 0.000 0.441 148 R N -0.535 119.964 120.500 -0.001 0.000 2.170 148 R HA -0.217 4.125 4.340 0.002 0.000 0.242 148 R C 2.295 178.638 176.300 0.072 0.000 1.145 148 R CA 1.764 57.886 56.100 0.037 0.000 0.984 148 R CB -0.332 29.992 30.300 0.039 0.000 0.869 148 R HN 0.392 nan 8.270 nan 0.000 0.455 149 Y N 0.446 120.740 120.300 -0.010 0.000 2.206 149 Y HA -0.043 4.509 4.550 0.002 0.000 0.292 149 Y C 1.701 177.612 175.900 0.018 0.000 1.123 149 Y CA 1.345 59.445 58.100 -0.001 0.000 1.142 149 Y CB -0.223 38.226 38.460 -0.018 0.000 1.006 149 Y HN -0.027 nan 8.280 nan 0.000 0.518 150 L N 0.180 121.344 121.223 -0.098 0.000 2.093 150 L HA -0.149 4.192 4.340 0.002 0.000 0.208 150 L C 2.440 179.254 176.870 -0.094 0.000 1.085 150 L CA 1.063 55.819 54.840 -0.139 0.000 0.755 150 L CB -0.602 41.549 42.059 0.154 0.000 0.904 150 L HN 0.166 nan 8.230 nan 0.000 0.435 151 E N 0.614 120.810 120.200 -0.006 0.000 2.035 151 E HA -0.269 4.082 4.350 0.002 0.000 0.204 151 E C 2.271 178.841 176.600 -0.050 0.000 1.025 151 E CA 1.518 57.926 56.400 0.013 0.000 0.835 151 E CB -0.407 29.317 29.700 0.040 0.000 0.764 151 E HN 0.450 nan 8.360 nan 0.000 0.457 152 R N 0.597 121.040 120.500 -0.095 0.000 2.083 152 R HA -0.144 4.197 4.340 0.002 0.000 0.237 152 R C 2.333 178.539 176.300 -0.157 0.000 1.137 152 R CA 1.548 57.584 56.100 -0.107 0.000 0.951 152 R CB -0.254 29.987 30.300 -0.098 0.000 0.851 152 R HN -0.049 nan 8.270 nan 0.000 0.434 153 K N 0.404 120.613 120.400 -0.317 0.000 2.442 153 K HA -0.024 4.298 4.320 0.002 0.000 0.199 153 K C 0.128 176.653 176.600 -0.124 0.000 1.044 153 K CA 1.041 57.148 56.287 -0.300 0.000 0.941 153 K CB 0.083 32.231 32.500 -0.586 0.000 0.759 153 K HN 0.094 nan 8.250 nan 0.000 0.472 154 I N 0.000 120.523 120.570 -0.078 0.000 2.984 154 I HA 0.000 4.171 4.170 0.002 0.000 0.288 154 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 154 I CB 0.000 38.007 38.000 0.011 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494