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 1m8j_1_A DATA FIRST_RESID 4 DATA SEQUENCE MRGLLVGRMQ PFHRGHLQVI KSILEEVDEL IICIGSAQLS HSIRDPFTAG DATA SEQUENCE ERVMMLTKAL SENGIPASRY YIIPVQDIEC NALWVGHIKM LTPPFDRVYS DATA SEQUENCE GNPLVQRLFS EDGYEVTAPP LFYRDRYSGT EVARRMLDDG DWRSLLPESV DATA SEQUENCE VEVIDEINGV ERIKHLA 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.363 176.300 0.105 0.000 1.140 4 M CA 0.000 55.348 55.300 0.079 0.000 0.988 4 M CB 0.000 32.645 32.600 0.074 0.000 1.302 5 R N 2.392 122.967 120.500 0.126 0.000 2.480 5 R HA 0.887 5.226 4.340 -0.002 0.000 0.306 5 R C -0.214 176.199 176.300 0.189 0.000 0.958 5 R CA -0.367 55.824 56.100 0.152 0.000 0.861 5 R CB 1.721 32.106 30.300 0.141 0.000 1.171 5 R HN 0.906 nan 8.270 nan 0.000 0.445 6 G N 2.471 111.381 108.800 0.183 0.000 2.521 6 G HA2 0.532 4.491 3.960 -0.002 0.000 0.323 6 G HA3 0.532 4.491 3.960 -0.002 0.000 0.323 6 G C -1.621 173.306 174.900 0.045 0.000 1.211 6 G CA -0.567 44.666 45.100 0.221 0.000 0.979 6 G HN 0.476 nan 8.290 nan 0.000 0.490 7 L N 0.021 121.197 121.223 -0.079 0.000 2.409 7 L HA 0.748 5.087 4.340 -0.002 0.000 0.272 7 L C -1.478 175.284 176.870 -0.180 0.000 0.980 7 L CA -0.870 53.757 54.840 -0.356 0.000 0.826 7 L CB 1.996 43.414 42.059 -1.067 0.000 1.268 7 L HN 0.451 nan 8.230 nan 0.000 0.407 8 L N 5.954 127.102 121.223 -0.125 0.000 2.333 8 L HA 0.773 5.112 4.340 -0.002 0.000 0.280 8 L C -1.366 175.467 176.870 -0.062 0.000 1.004 8 L CA -0.338 54.473 54.840 -0.048 0.000 0.820 8 L CB 2.006 44.048 42.059 -0.028 0.000 1.247 8 L HN 0.427 nan 8.230 nan 0.000 0.416 9 V N 4.665 124.580 119.914 0.001 0.000 2.448 9 V HA 0.951 5.070 4.120 -0.002 0.000 0.295 9 V C 0.335 176.477 176.094 0.079 0.000 1.025 9 V CA -0.035 62.310 62.300 0.075 0.000 0.859 9 V CB 1.168 33.141 31.823 0.249 0.000 0.988 9 V HN 0.972 nan 8.190 nan 0.000 0.431 10 G N 3.468 112.288 108.800 0.033 0.000 2.720 10 G HA2 0.487 4.446 3.960 -0.002 0.000 0.295 10 G HA3 0.487 4.446 3.960 -0.002 0.000 0.295 10 G C -0.176 174.713 174.900 -0.018 0.000 1.437 10 G CA -0.704 44.389 45.100 -0.011 0.000 0.886 10 G HN 0.518 nan 8.290 nan 0.000 0.509 11 R N 0.513 121.024 120.500 0.018 0.000 2.115 11 R HA 0.049 4.388 4.340 -0.002 0.000 0.226 11 R C 0.854 177.171 176.300 0.027 0.000 1.100 11 R CA 0.663 56.790 56.100 0.046 0.000 0.980 11 R CB -0.221 30.130 30.300 0.084 0.000 0.875 11 R HN 0.471 nan 8.270 nan 0.000 0.445 12 M N 1.033 120.610 119.600 -0.038 0.000 2.253 12 M HA -0.203 4.276 4.480 -0.002 0.000 0.195 12 M C -1.047 175.346 176.300 0.156 0.000 0.512 12 M CA 0.933 56.222 55.300 -0.018 0.000 0.442 12 M CB -1.874 30.682 32.600 -0.074 0.000 1.189 12 M HN 0.180 nan 8.290 nan 0.000 0.923 13 Q N 0.676 120.620 119.800 0.240 0.000 2.706 13 Q HA 0.478 4.817 4.340 -0.002 0.000 0.250 13 Q C -1.911 174.289 176.000 0.332 0.000 1.120 13 Q CA -0.874 55.108 55.803 0.298 0.000 0.972 13 Q CB 1.591 30.469 28.738 0.234 0.000 1.173 13 Q HN 0.392 nan 8.270 nan 0.000 0.522 14 P HA 0.310 nan 4.420 nan 0.000 0.307 14 P C -0.643 176.799 177.300 0.237 0.000 1.307 14 P CA -0.834 62.356 63.100 0.150 0.000 0.814 14 P CB 1.046 32.694 31.700 -0.088 0.000 1.311 15 F N 2.014 121.961 119.950 -0.006 0.000 2.494 15 F HA 0.204 4.730 4.527 -0.001 0.000 0.369 15 F C 0.519 176.357 175.800 0.063 0.000 1.098 15 F CA 0.346 58.365 58.000 0.031 0.000 1.154 15 F CB -0.589 38.360 39.000 -0.085 0.000 1.103 15 F HN 0.314 nan 8.300 nan 0.000 0.549 16 H N 3.362 122.254 119.070 -0.297 0.000 2.771 16 H HA 0.569 5.124 4.556 -0.002 0.000 0.344 16 H C 0.961 175.869 175.328 -0.699 0.000 1.260 16 H CA -1.170 54.609 56.048 -0.448 0.000 1.276 16 H CB 0.517 30.105 29.762 -0.291 0.000 1.881 16 H HN 0.481 nan 8.280 nan 0.000 0.615 17 R N -0.163 120.087 120.500 -0.418 0.000 2.170 17 R HA -0.116 4.222 4.340 -0.002 0.000 0.242 17 R C 2.080 178.144 176.300 -0.393 0.000 1.145 17 R CA 1.546 57.306 56.100 -0.566 0.000 0.984 17 R CB -0.632 29.121 30.300 -0.911 0.000 0.869 17 R HN 0.879 nan 8.270 nan 0.000 0.455 18 G N -0.040 108.678 108.800 -0.137 0.000 2.404 18 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.215 18 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.215 18 G C 0.915 175.814 174.900 -0.003 0.000 1.174 18 G CA 0.842 46.057 45.100 0.192 0.000 0.780 18 G HN 0.430 nan 8.290 nan 0.000 0.537 19 H N -0.746 118.147 119.070 -0.294 0.000 2.387 19 H HA -0.020 4.535 4.556 -0.002 0.000 0.299 19 H C 2.387 177.561 175.328 -0.256 0.000 1.090 19 H CA 0.848 56.688 56.048 -0.347 0.000 1.332 19 H CB 0.066 29.477 29.762 -0.585 0.000 1.386 19 H HN 0.286 nan 8.280 nan 0.000 0.516 20 L N 1.349 122.363 121.223 -0.349 0.000 2.027 20 L HA -0.187 4.152 4.340 -0.002 0.000 0.206 20 L C 2.515 179.315 176.870 -0.117 0.000 1.074 20 L CA 1.725 56.469 54.840 -0.159 0.000 0.745 20 L CB -0.576 41.335 42.059 -0.246 0.000 0.898 20 L HN 0.311 nan 8.230 nan 0.000 0.433 21 Q N -0.882 118.804 119.800 -0.191 0.000 2.084 21 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 21 Q C 2.130 177.997 176.000 -0.222 0.000 0.978 21 Q CA 2.621 58.235 55.803 -0.315 0.000 0.844 21 Q CB -1.497 26.794 28.738 -0.744 0.000 0.898 21 Q HN 0.321 nan 8.270 nan 0.000 0.426 22 V N 0.293 120.133 119.914 -0.124 0.000 2.407 22 V HA -0.168 3.951 4.120 -0.002 0.000 0.248 22 V C 2.124 178.153 176.094 -0.108 0.000 1.055 22 V CA 1.736 63.986 62.300 -0.083 0.000 1.049 22 V CB -0.350 31.477 31.823 0.006 0.000 0.662 22 V HN 0.557 nan 8.190 nan 0.000 0.455 23 I N -0.409 120.120 120.570 -0.068 0.000 2.361 23 I HA -0.226 3.943 4.170 -0.002 0.000 0.251 23 I C 2.569 178.623 176.117 -0.106 0.000 1.133 23 I CA 1.672 62.924 61.300 -0.081 0.000 1.413 23 I CB -0.341 37.653 38.000 -0.010 0.000 1.073 23 I HN 0.328 nan 8.210 nan 0.000 0.424 24 K N 0.211 120.549 120.400 -0.104 0.000 2.062 24 K HA -0.068 4.251 4.320 -0.002 0.000 0.205 24 K C 2.310 178.841 176.600 -0.116 0.000 1.051 24 K CA 1.311 57.537 56.287 -0.101 0.000 0.941 24 K CB -0.079 32.354 32.500 -0.111 0.000 0.719 24 K HN 0.134 nan 8.250 nan 0.000 0.440 25 S N 1.466 117.082 115.700 -0.140 0.000 2.368 25 S HA -0.106 4.363 4.470 -0.002 0.000 0.225 25 S C 1.965 176.472 174.600 -0.155 0.000 1.030 25 S CA 1.138 59.261 58.200 -0.129 0.000 0.999 25 S CB -0.235 62.892 63.200 -0.122 0.000 0.844 25 S HN 0.204 nan 8.310 nan 0.000 0.459 26 I N 1.305 121.724 120.570 -0.251 0.000 2.286 26 I HA -0.140 4.029 4.170 -0.002 0.000 0.248 26 I C 1.728 177.716 176.117 -0.215 0.000 1.115 26 I CA 1.014 62.071 61.300 -0.404 0.000 1.392 26 I CB -0.348 37.253 38.000 -0.665 0.000 1.065 26 I HN 0.220 nan 8.210 nan 0.000 0.418 27 L N 0.300 121.441 121.223 -0.135 0.000 2.549 27 L HA -0.124 4.215 4.340 -0.002 0.000 0.229 27 L C 2.100 178.947 176.870 -0.038 0.000 1.158 27 L CA 0.840 55.643 54.840 -0.062 0.000 0.842 27 L CB -0.426 41.610 42.059 -0.037 0.000 0.952 27 L HN 0.289 nan 8.230 nan 0.000 0.452 28 E N 0.337 120.507 120.200 -0.050 0.000 2.299 28 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 28 E C 1.234 177.831 176.600 -0.004 0.000 0.998 28 E CA 0.864 57.249 56.400 -0.025 0.000 0.851 28 E CB 0.311 29.992 29.700 -0.031 0.000 0.795 28 E HN 0.616 nan 8.360 nan 0.000 0.492 29 E N -0.470 119.730 120.200 0.001 0.000 2.583 29 E HA 0.175 4.524 4.350 -0.002 0.000 0.213 29 E C -0.232 176.408 176.600 0.067 0.000 0.989 29 E CA -0.109 56.316 56.400 0.042 0.000 0.991 29 E CB 1.049 30.793 29.700 0.073 0.000 1.040 29 E HN -0.142 nan 8.360 nan 0.000 0.481 30 V N 1.147 121.089 119.914 0.047 0.000 2.971 30 V HA 0.093 4.212 4.120 -0.002 0.000 0.309 30 V C -0.059 176.067 176.094 0.054 0.000 1.130 30 V CA -0.825 61.518 62.300 0.073 0.000 0.964 30 V CB 2.070 33.953 31.823 0.101 0.000 1.029 30 V HN -0.014 nan 8.190 nan 0.000 0.427 31 D N 1.449 121.888 120.400 0.065 0.000 2.117 31 D HA 0.009 4.648 4.640 -0.002 0.000 0.198 31 D C 0.486 176.825 176.300 0.065 0.000 0.982 31 D CA 1.388 55.421 54.000 0.055 0.000 0.828 31 D CB 0.529 41.364 40.800 0.057 0.000 0.967 31 D HN 0.767 nan 8.370 nan 0.000 0.464 32 E N -0.625 119.635 120.200 0.100 0.000 2.393 32 E HA 0.525 4.874 4.350 -0.002 0.000 0.273 32 E C -1.252 175.442 176.600 0.157 0.000 0.918 32 E CA -0.912 55.571 56.400 0.138 0.000 0.773 32 E CB 2.707 32.539 29.700 0.221 0.000 1.275 32 E HN -0.154 nan 8.360 nan 0.000 0.451 33 L N 1.999 123.331 121.223 0.181 0.000 2.381 33 L HA 0.493 4.832 4.340 -0.002 0.000 0.274 33 L C -1.505 175.488 176.870 0.205 0.000 0.988 33 L CA -0.400 54.522 54.840 0.137 0.000 0.824 33 L CB 1.447 43.535 42.059 0.048 0.000 1.263 33 L HN 0.550 nan 8.230 nan 0.000 0.410 34 I N 6.305 126.936 120.570 0.101 0.000 2.312 34 I HA 0.309 4.478 4.170 -0.002 0.000 0.291 34 I C -0.368 175.740 176.117 -0.015 0.000 1.031 34 I CA -0.074 61.263 61.300 0.061 0.000 1.293 34 I CB 0.763 38.677 38.000 -0.143 0.000 1.403 34 I HN 0.474 nan 8.210 nan 0.000 0.484 35 I N 6.346 126.933 120.570 0.029 0.000 2.330 35 I HA 0.232 4.401 4.170 -0.002 0.000 0.286 35 I C -0.411 175.678 176.117 -0.047 0.000 1.025 35 I CA -0.305 60.968 61.300 -0.045 0.000 1.197 35 I CB 0.928 38.869 38.000 -0.098 0.000 1.358 35 I HN 0.545 nan 8.210 nan 0.000 0.467 36 C N 7.264 126.528 119.300 -0.060 0.000 2.303 36 C HA 0.392 4.851 4.460 -0.002 0.000 0.341 36 C C 0.803 175.791 174.990 -0.003 0.000 1.244 36 C CA -0.591 58.410 59.018 -0.029 0.000 1.765 36 C CB -0.480 27.242 27.740 -0.029 0.000 2.379 36 C HN 0.563 nan 8.230 nan 0.000 0.530 37 I N 4.426 124.995 120.570 -0.002 0.000 2.329 37 I HA 0.219 4.388 4.170 -0.002 0.000 0.295 37 I C 1.321 177.477 176.117 0.065 0.000 1.109 37 I CA 0.476 61.779 61.300 0.005 0.000 1.297 37 I CB 0.046 38.039 38.000 -0.011 0.000 1.433 37 I HN 0.865 nan 8.210 nan 0.000 0.509 38 G N 3.131 111.989 108.800 0.097 0.000 2.651 38 G HA2 0.168 4.127 3.960 -0.002 0.000 0.260 38 G HA3 0.168 4.127 3.960 -0.002 0.000 0.260 38 G C 0.496 175.463 174.900 0.113 0.000 1.216 38 G CA -0.397 44.795 45.100 0.154 0.000 0.913 38 G HN 0.635 nan 8.290 nan 0.000 0.535 39 S N -1.607 114.164 115.700 0.118 0.000 3.559 39 S HA -0.233 4.236 4.470 -0.002 0.000 0.369 39 S C 1.663 176.312 174.600 0.083 0.000 0.987 39 S CA 0.701 58.949 58.200 0.081 0.000 1.187 39 S CB -1.407 61.824 63.200 0.052 0.000 0.914 39 S HN 1.509 nan 8.310 nan 0.000 0.480 40 A N 0.754 123.632 122.820 0.097 0.000 2.125 40 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 40 A C 2.169 179.799 177.584 0.076 0.000 1.156 40 A CA 1.423 53.511 52.037 0.085 0.000 0.671 40 A CB -0.195 18.857 19.000 0.087 0.000 0.794 40 A HN 0.783 nan 8.150 nan 0.000 0.459 41 Q N -0.121 119.722 119.800 0.072 0.000 2.392 41 Q HA 0.187 4.526 4.340 -0.002 0.000 0.203 41 Q C 0.207 176.239 176.000 0.053 0.000 0.917 41 Q CA 0.277 56.115 55.803 0.059 0.000 0.939 41 Q CB -0.455 28.313 28.738 0.050 0.000 1.063 41 Q HN 0.548 nan 8.270 nan 0.000 0.516 42 L N 2.190 123.446 121.223 0.056 0.000 2.334 42 L HA 0.512 4.851 4.340 -0.002 0.000 0.277 42 L C 0.150 177.060 176.870 0.068 0.000 1.075 42 L CA -0.364 54.507 54.840 0.051 0.000 0.804 42 L CB 1.490 43.573 42.059 0.039 0.000 1.174 42 L HN 0.244 nan 8.230 nan 0.000 0.438 43 S N -0.500 115.248 115.700 0.080 0.000 2.627 43 S HA 0.378 4.847 4.470 -0.002 0.000 0.268 43 S C -0.708 173.975 174.600 0.139 0.000 1.130 43 S CA -0.909 57.347 58.200 0.095 0.000 0.819 43 S CB 0.953 64.283 63.200 0.217 0.000 1.100 43 S HN 0.801 nan 8.310 nan 0.000 0.465 44 H N -0.593 118.405 119.070 -0.120 0.000 2.692 44 H HA -0.026 4.529 4.556 -0.002 0.000 0.316 44 H C 0.074 175.331 175.328 -0.119 0.000 1.176 44 H CA 1.288 57.254 56.048 -0.137 0.000 1.142 44 H CB -2.072 27.625 29.762 -0.108 0.000 1.475 44 H HN 1.226 nan 8.280 nan 0.000 0.423 45 S N -1.384 114.270 115.700 -0.076 0.000 2.564 45 S HA 0.544 5.013 4.470 -0.002 0.000 0.274 45 S C 0.915 175.455 174.600 -0.099 0.000 1.124 45 S CA -0.924 57.241 58.200 -0.058 0.000 0.869 45 S CB 1.607 64.790 63.200 -0.028 0.000 1.105 45 S HN 0.010 nan 8.310 nan 0.000 0.472 46 I N 1.157 121.682 120.570 -0.075 0.000 2.264 46 I HA -0.091 4.078 4.170 -0.002 0.000 0.248 46 I C 2.587 178.671 176.117 -0.055 0.000 1.111 46 I CA 1.505 62.759 61.300 -0.077 0.000 1.382 46 I CB -1.152 36.820 38.000 -0.047 0.000 1.060 46 I HN 0.832 nan 8.210 nan 0.000 0.418 47 R N 0.645 121.127 120.500 -0.031 0.000 2.093 47 R HA -0.084 4.255 4.340 -0.002 0.000 0.224 47 R C -0.324 175.982 176.300 0.010 0.000 1.101 47 R CA 1.082 57.181 56.100 -0.001 0.000 0.979 47 R CB 0.250 30.553 30.300 0.006 0.000 0.877 47 R HN 0.297 nan 8.270 nan 0.000 0.441 48 D N -0.220 120.170 120.400 -0.018 0.000 2.405 48 D HA 0.107 4.746 4.640 -0.002 0.000 0.264 48 D C -2.084 174.159 176.300 -0.096 0.000 1.240 48 D CA -1.246 52.751 54.000 -0.005 0.000 0.893 48 D CB 2.016 42.829 40.800 0.022 0.000 1.198 48 D HN 0.064 nan 8.370 nan 0.000 0.514 49 P HA -0.015 nan 4.420 nan 0.000 0.226 49 P C -0.138 176.728 177.300 -0.722 0.000 1.161 49 P CA 0.309 63.063 63.100 -0.577 0.000 0.804 49 P CB 0.403 31.593 31.700 -0.849 0.000 0.829 50 F N 1.001 120.887 119.950 -0.106 0.000 2.397 50 F HA 0.330 4.856 4.527 -0.002 0.000 0.331 50 F C 1.663 177.441 175.800 -0.037 0.000 1.090 50 F CA -0.733 57.209 58.000 -0.095 0.000 1.065 50 F CB 0.316 39.286 39.000 -0.050 0.000 1.184 50 F HN -0.263 nan 8.300 nan 0.000 0.499 51 T N -1.014 113.637 114.554 0.161 0.000 2.788 51 T HA 0.425 4.774 4.350 -0.002 0.000 0.287 51 T C 1.169 175.939 174.700 0.116 0.000 1.007 51 T CA -0.281 61.898 62.100 0.131 0.000 1.005 51 T CB 1.291 70.236 68.868 0.129 0.000 1.012 51 T HN 0.729 nan 8.240 nan 0.000 0.530 52 A N 1.461 124.333 122.820 0.087 0.000 1.883 52 A HA 0.107 4.426 4.320 -0.002 0.000 0.217 52 A C 2.520 180.131 177.584 0.044 0.000 1.186 52 A CA 1.980 54.054 52.037 0.062 0.000 0.624 52 A CB -1.777 17.257 19.000 0.056 0.000 0.822 52 A HN 1.131 nan 8.150 nan 0.000 0.444 53 G N -0.480 108.350 108.800 0.050 0.000 2.440 53 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 53 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 53 G C 1.420 176.337 174.900 0.029 0.000 1.154 53 G CA 1.066 46.188 45.100 0.037 0.000 0.767 53 G HN 0.677 nan 8.290 nan 0.000 0.552 54 E N 0.092 120.324 120.200 0.053 0.000 2.077 54 E HA -0.075 4.274 4.350 -0.002 0.000 0.193 54 E C 2.727 179.317 176.600 -0.018 0.000 0.989 54 E CA 0.566 56.991 56.400 0.040 0.000 0.800 54 E CB -0.115 29.655 29.700 0.116 0.000 0.746 54 E HN 0.328 nan 8.360 nan 0.000 0.452 55 R N 0.415 120.913 120.500 -0.004 0.000 2.115 55 R HA -0.083 4.255 4.340 -0.002 0.000 0.230 55 R C 2.384 178.627 176.300 -0.095 0.000 1.111 55 R CA 0.729 56.795 56.100 -0.056 0.000 0.976 55 R CB -0.204 30.090 30.300 -0.011 0.000 0.870 55 R HN 0.044 nan 8.270 nan 0.000 0.445 56 V N 0.958 120.836 119.914 -0.060 0.000 2.343 56 V HA -0.287 3.832 4.120 -0.002 0.000 0.247 56 V C 2.389 178.433 176.094 -0.084 0.000 1.051 56 V CA 1.565 63.823 62.300 -0.070 0.000 1.036 56 V CB -0.308 31.500 31.823 -0.026 0.000 0.654 56 V HN 0.314 nan 8.190 nan 0.000 0.451 57 M N -1.311 118.254 119.600 -0.059 0.000 2.117 57 M HA -0.164 4.315 4.480 -0.002 0.000 0.262 57 M C 2.227 178.479 176.300 -0.080 0.000 1.065 57 M CA 1.943 57.212 55.300 -0.052 0.000 1.114 57 M CB -0.843 31.740 32.600 -0.028 0.000 1.361 57 M HN 0.332 nan 8.290 nan 0.000 0.408 58 M N -0.216 119.322 119.600 -0.103 0.000 2.065 58 M HA -0.258 4.221 4.480 -0.002 0.000 0.259 58 M C 2.127 178.319 176.300 -0.180 0.000 1.069 58 M CA 1.600 56.843 55.300 -0.096 0.000 1.110 58 M CB -0.762 31.783 32.600 -0.092 0.000 1.328 58 M HN 0.146 nan 8.290 nan 0.000 0.405 59 L N -0.261 120.732 121.223 -0.384 0.000 2.046 59 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 59 L C 2.584 179.211 176.870 -0.406 0.000 1.077 59 L CA 1.760 56.185 54.840 -0.692 0.000 0.747 59 L CB -1.188 40.421 42.059 -0.750 0.000 0.896 59 L HN 0.303 nan 8.230 nan 0.000 0.432 60 T N -0.722 113.701 114.554 -0.219 0.000 2.652 60 T HA -0.210 4.138 4.350 -0.002 0.000 0.267 60 T C 1.942 176.606 174.700 -0.059 0.000 1.039 60 T CA 1.462 63.507 62.100 -0.091 0.000 1.153 60 T CB -0.111 68.739 68.868 -0.031 0.000 0.863 60 T HN 0.289 nan 8.240 nan 0.000 0.428 61 K N 0.965 121.333 120.400 -0.052 0.000 2.025 61 K HA 0.065 4.383 4.320 -0.002 0.000 0.207 61 K C 2.716 179.313 176.600 -0.005 0.000 1.049 61 K CA 1.088 57.365 56.287 -0.016 0.000 0.933 61 K CB -0.322 32.175 32.500 -0.005 0.000 0.714 61 K HN 0.266 nan 8.250 nan 0.000 0.438 62 A N 1.863 124.682 122.820 -0.001 0.000 1.841 62 A HA -0.182 4.136 4.320 -0.002 0.000 0.216 62 A C 2.208 179.810 177.584 0.029 0.000 1.199 62 A CA 1.483 53.565 52.037 0.074 0.000 0.621 62 A CB -0.966 18.202 19.000 0.280 0.000 0.835 62 A HN 0.165 nan 8.150 nan 0.000 0.445 63 L N -0.615 120.564 121.223 -0.073 0.000 2.043 63 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 63 L C 2.925 179.789 176.870 -0.012 0.000 1.075 63 L CA 1.705 56.478 54.840 -0.112 0.000 0.752 63 L CB -0.539 41.277 42.059 -0.405 0.000 0.891 63 L HN 0.509 nan 8.230 nan 0.000 0.432 64 S N -0.523 115.183 115.700 0.011 0.000 2.368 64 S HA -0.244 4.225 4.470 -0.002 0.000 0.224 64 S C 1.968 176.583 174.600 0.025 0.000 1.029 64 S CA 1.546 59.771 58.200 0.042 0.000 0.988 64 S CB -0.143 63.080 63.200 0.039 0.000 0.838 64 S HN 0.466 nan 8.310 nan 0.000 0.462 65 E N 0.420 120.631 120.200 0.019 0.000 2.268 65 E HA -0.043 4.306 4.350 -0.002 0.000 0.195 65 E C 1.167 177.778 176.600 0.017 0.000 0.995 65 E CA 0.603 57.013 56.400 0.017 0.000 0.836 65 E CB -0.083 29.628 29.700 0.019 0.000 0.763 65 E HN 0.478 nan 8.360 nan 0.000 0.491 66 N N -0.343 118.368 118.700 0.019 0.000 2.314 66 N HA 0.003 4.742 4.740 -0.002 0.000 0.200 66 N C 0.573 176.091 175.510 0.014 0.000 1.135 66 N CA 0.672 53.731 53.050 0.015 0.000 0.835 66 N CB 0.907 39.404 38.487 0.016 0.000 0.989 66 N HN 0.303 nan 8.380 nan 0.000 0.478 67 G N 1.379 110.190 108.800 0.018 0.000 2.166 67 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.260 67 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.260 67 G C 0.173 175.089 174.900 0.027 0.000 0.986 67 G CA -0.081 45.030 45.100 0.018 0.000 0.683 67 G HN 0.366 nan 8.290 nan 0.000 0.527 68 I N 1.928 122.524 120.570 0.043 0.000 2.363 68 I HA 0.214 4.383 4.170 -0.002 0.000 0.292 68 I C -1.690 174.500 176.117 0.122 0.000 1.075 68 I CA -2.007 59.337 61.300 0.072 0.000 1.333 68 I CB 0.870 38.910 38.000 0.066 0.000 1.415 68 I HN -0.117 nan 8.210 nan 0.000 0.502 69 P HA -0.036 nan 4.420 nan 0.000 0.264 69 P C 0.505 177.773 177.300 -0.053 0.000 1.183 69 P CA 0.075 63.179 63.100 0.008 0.000 0.763 69 P CB 0.890 32.574 31.700 -0.027 0.000 0.807 70 A N 3.145 125.864 122.820 -0.169 0.000 1.972 70 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 70 A C 2.042 179.191 177.584 -0.725 0.000 1.169 70 A CA 2.055 53.776 52.037 -0.527 0.000 0.635 70 A CB -1.485 17.327 19.000 -0.314 0.000 0.810 70 A HN 0.601 nan 8.150 nan 0.000 0.446 71 S N -0.624 114.834 115.700 -0.404 0.000 2.547 71 S HA -0.047 4.422 4.470 -0.002 0.000 0.235 71 S C 1.492 175.884 174.600 -0.346 0.000 0.980 71 S CA 0.743 58.725 58.200 -0.363 0.000 0.941 71 S CB -0.334 62.742 63.200 -0.206 0.000 0.763 71 S HN 0.622 nan 8.310 nan 0.000 0.532 72 R N 0.295 120.614 120.500 -0.302 0.000 2.334 72 R HA 0.253 4.592 4.340 -0.002 0.000 0.216 72 R C -0.532 175.749 176.300 -0.032 0.000 0.905 72 R CA 0.059 56.091 56.100 -0.113 0.000 1.064 72 R CB 0.096 30.404 30.300 0.014 0.000 1.046 72 R HN 0.765 nan 8.270 nan 0.000 0.508 73 Y N -3.237 116.946 120.300 -0.195 0.000 2.638 73 Y HA 0.520 5.070 4.550 -0.001 0.000 0.335 73 Y C -1.574 174.154 175.900 -0.286 0.000 1.155 73 Y CA -2.187 55.840 58.100 -0.122 0.000 1.046 73 Y CB 0.715 39.129 38.460 -0.077 0.000 1.303 73 Y HN -0.217 nan 8.280 nan 0.000 0.460 74 Y N 1.678 122.074 120.300 0.160 0.000 2.425 74 Y HA 0.667 5.216 4.550 -0.002 0.000 0.344 74 Y C -0.711 175.259 175.900 0.118 0.000 0.969 74 Y CA -1.632 56.514 58.100 0.077 0.000 1.052 74 Y CB 2.145 40.613 38.460 0.013 0.000 1.215 74 Y HN 0.590 nan 8.280 nan 0.000 0.451 75 I N 5.365 126.071 120.570 0.227 0.000 2.359 75 I HA 0.402 4.571 4.170 -0.002 0.000 0.284 75 I C -0.840 175.319 176.117 0.071 0.000 1.018 75 I CA -0.290 61.073 61.300 0.106 0.000 1.173 75 I CB 0.636 38.669 38.000 0.055 0.000 1.326 75 I HN 0.470 nan 8.210 nan 0.000 0.462 76 I N 8.261 128.857 120.570 0.043 0.000 2.411 76 I HA 0.358 4.527 4.170 -0.002 0.000 0.284 76 I C -2.473 173.650 176.117 0.009 0.000 1.012 76 I CA -2.053 59.261 61.300 0.023 0.000 1.119 76 I CB 1.841 39.844 38.000 0.004 0.000 1.261 76 I HN 0.190 nan 8.210 nan 0.000 0.448 77 P HA 0.181 nan 4.420 nan 0.000 0.271 77 P C -0.874 176.453 177.300 0.046 0.000 1.216 77 P CA -0.153 62.967 63.100 0.034 0.000 0.776 77 P CB 1.009 32.731 31.700 0.037 0.000 0.881 78 V N 4.144 124.110 119.914 0.086 0.000 2.524 78 V HA 0.190 4.309 4.120 -0.002 0.000 0.297 78 V C 0.026 176.256 176.094 0.228 0.000 1.035 78 V CA -0.593 61.791 62.300 0.140 0.000 0.867 78 V CB 1.510 33.414 31.823 0.136 0.000 1.004 78 V HN 0.494 nan 8.190 nan 0.000 0.426 79 Q N 2.232 122.187 119.800 0.258 0.000 2.368 79 Q HA 0.302 4.641 4.340 -0.002 0.000 0.237 79 Q C -0.670 175.479 176.000 0.248 0.000 0.987 79 Q CA -0.500 55.428 55.803 0.207 0.000 0.896 79 Q CB 0.976 29.807 28.738 0.154 0.000 1.241 79 Q HN 0.601 nan 8.270 nan 0.000 0.485 80 D N 1.054 121.533 120.400 0.131 0.000 2.354 80 D HA 0.407 5.046 4.640 -0.002 0.000 0.247 80 D C 0.007 176.296 176.300 -0.019 0.000 1.138 80 D CA -0.151 53.895 54.000 0.077 0.000 0.958 80 D CB 0.778 41.576 40.800 -0.003 0.000 1.144 80 D HN 0.442 nan 8.370 nan 0.000 0.458 81 I N -3.217 117.319 120.570 -0.057 0.000 3.042 81 I HA 0.348 4.517 4.170 -0.002 0.000 0.310 81 I C 0.878 176.960 176.117 -0.059 0.000 1.117 81 I CA -0.903 60.338 61.300 -0.097 0.000 1.003 81 I CB 2.440 40.326 38.000 -0.191 0.000 1.228 81 I HN 0.214 nan 8.210 nan 0.000 0.443 82 E N 1.053 121.224 120.200 -0.048 0.000 2.208 82 E HA 0.012 4.361 4.350 -0.002 0.000 0.193 82 E C -0.285 176.298 176.600 -0.029 0.000 0.988 82 E CA 0.669 57.047 56.400 -0.037 0.000 0.828 82 E CB 0.233 29.917 29.700 -0.027 0.000 0.763 82 E HN 0.726 nan 8.360 nan 0.000 0.478 83 C N 2.090 121.381 119.300 -0.015 0.000 2.223 83 C HA 0.287 4.745 4.460 -0.002 0.000 0.324 83 C C 1.117 176.125 174.990 0.030 0.000 1.196 83 C CA -1.198 57.822 59.018 0.003 0.000 1.628 83 C CB -0.121 27.625 27.740 0.010 0.000 2.229 83 C HN 0.369 nan 8.230 nan 0.000 0.486 84 N N 2.323 121.029 118.700 0.010 0.000 2.205 84 N HA -0.131 4.608 4.740 -0.002 0.000 0.186 84 N C 1.890 177.451 175.510 0.084 0.000 1.015 84 N CA 1.479 54.546 53.050 0.028 0.000 0.862 84 N CB -0.105 38.370 38.487 -0.020 0.000 0.986 84 N HN 0.849 nan 8.380 nan 0.000 0.429 85 A N 0.540 123.391 122.820 0.051 0.000 2.019 85 A HA -0.033 4.286 4.320 -0.002 0.000 0.219 85 A C 2.026 179.642 177.584 0.054 0.000 1.164 85 A CA 0.905 52.970 52.037 0.046 0.000 0.644 85 A CB -0.327 18.689 19.000 0.027 0.000 0.805 85 A HN 0.268 nan 8.150 nan 0.000 0.449 86 L N -3.422 117.845 121.223 0.072 0.000 2.640 86 L HA 0.077 4.416 4.340 -0.002 0.000 0.230 86 L C 1.970 178.906 176.870 0.110 0.000 1.123 86 L CA -0.214 54.666 54.840 0.066 0.000 0.900 86 L CB -0.266 41.823 42.059 0.049 0.000 1.146 86 L HN 0.620 nan 8.230 nan 0.000 0.484 87 W N 1.254 122.528 121.300 -0.044 0.000 2.325 87 W HA -0.204 4.455 4.660 -0.001 0.000 0.299 87 W C 2.075 178.565 176.519 -0.047 0.000 1.215 87 W CA 1.672 59.005 57.345 -0.020 0.000 1.244 87 W CB -0.163 29.267 29.460 -0.049 0.000 1.140 87 W HN -0.141 nan 8.180 nan 0.000 0.523 88 V N 0.665 120.409 119.914 -0.282 0.000 2.358 88 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 88 V C 2.455 178.359 176.094 -0.315 0.000 1.047 88 V CA 2.102 64.024 62.300 -0.630 0.000 1.035 88 V CB -1.644 29.810 31.823 -0.615 0.000 0.658 88 V HN 0.370 nan 8.190 nan 0.000 0.452 89 G N -0.983 107.737 108.800 -0.133 0.000 2.422 89 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.218 89 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.218 89 G C 1.426 176.303 174.900 -0.037 0.000 1.146 89 G CA 1.208 46.279 45.100 -0.049 0.000 0.769 89 G HN 0.657 nan 8.290 nan 0.000 0.547 90 H N 0.631 119.610 119.070 -0.152 0.000 2.321 90 H HA -0.022 4.533 4.556 -0.001 0.000 0.300 90 H C 2.449 177.673 175.328 -0.173 0.000 1.087 90 H CA 1.426 57.398 56.048 -0.126 0.000 1.319 90 H CB -0.076 29.635 29.762 -0.084 0.000 1.379 90 H HN 0.213 nan 8.280 nan 0.000 0.501 91 I N 0.825 121.160 120.570 -0.391 0.000 2.179 91 I HA -0.216 3.953 4.170 -0.002 0.000 0.242 91 I C 2.209 178.247 176.117 -0.132 0.000 1.088 91 I CA 1.357 62.439 61.300 -0.364 0.000 1.357 91 I CB -1.009 36.749 38.000 -0.404 0.000 1.051 91 I HN 0.293 nan 8.210 nan 0.000 0.409 92 K N 0.320 120.699 120.400 -0.035 0.000 2.103 92 K HA -0.203 4.116 4.320 -0.002 0.000 0.207 92 K C 2.138 178.721 176.600 -0.028 0.000 1.048 92 K CA 1.540 57.848 56.287 0.035 0.000 0.930 92 K CB -0.255 32.245 32.500 -0.001 0.000 0.716 92 K HN 0.305 nan 8.250 nan 0.000 0.444 93 M N 0.486 120.046 119.600 -0.067 0.000 2.213 93 M HA -0.138 4.341 4.480 -0.002 0.000 0.263 93 M C 1.299 177.550 176.300 -0.081 0.000 1.062 93 M CA 1.656 56.919 55.300 -0.063 0.000 1.105 93 M CB 0.154 32.725 32.600 -0.049 0.000 1.385 93 M HN 0.090 nan 8.290 nan 0.000 0.417 94 L N 0.242 121.385 121.223 -0.134 0.000 2.567 94 L HA 0.149 4.488 4.340 -0.002 0.000 0.225 94 L C 0.989 177.807 176.870 -0.085 0.000 1.119 94 L CA 0.001 54.766 54.840 -0.125 0.000 0.871 94 L CB -0.089 41.846 42.059 -0.206 0.000 1.036 94 L HN 0.376 nan 8.230 nan 0.000 0.459 95 T N -3.952 110.568 114.554 -0.057 0.000 2.910 95 T HA 0.633 4.982 4.350 -0.002 0.000 0.287 95 T C -2.644 172.030 174.700 -0.043 0.000 1.050 95 T CA -1.889 60.181 62.100 -0.050 0.000 1.011 95 T CB 1.856 70.720 68.868 -0.007 0.000 1.195 95 T HN -0.306 nan 8.240 nan 0.000 0.540 96 P HA 0.486 nan 4.420 nan 0.000 0.279 96 P C -2.650 174.644 177.300 -0.009 0.000 1.276 96 P CA -1.579 61.439 63.100 -0.136 0.000 0.801 96 P CB -0.461 31.021 31.700 -0.364 0.000 1.127 97 P HA 0.185 nan 4.420 nan 0.000 0.269 97 P C -1.052 176.266 177.300 0.029 0.000 1.215 97 P CA 0.352 63.390 63.100 -0.103 0.000 0.780 97 P CB 0.127 31.772 31.700 -0.091 0.000 0.898 98 F N -1.289 118.669 119.950 0.013 0.000 2.631 98 F HA 0.509 5.035 4.527 -0.002 0.000 0.308 98 F C 0.099 175.961 175.800 0.103 0.000 1.097 98 F CA -0.845 57.164 58.000 0.016 0.000 0.952 98 F CB 0.980 39.945 39.000 -0.058 0.000 1.307 98 F HN 0.124 nan 8.300 nan 0.000 0.450 99 D N 0.273 120.840 120.400 0.279 0.000 2.379 99 D HA 0.123 4.762 4.640 -0.002 0.000 0.218 99 D C 0.124 176.555 176.300 0.218 0.000 1.006 99 D CA 0.464 54.583 54.000 0.197 0.000 0.893 99 D CB 0.564 41.428 40.800 0.106 0.000 1.019 99 D HN 0.463 nan 8.370 nan 0.000 0.503 100 R N 0.596 121.199 120.500 0.172 0.000 2.750 100 R HA 0.645 4.984 4.340 -0.002 0.000 0.281 100 R C -1.076 175.101 176.300 -0.205 0.000 0.972 100 R CA -0.738 55.337 56.100 -0.042 0.000 0.912 100 R CB 3.130 33.328 30.300 -0.170 0.000 1.187 100 R HN -0.212 nan 8.270 nan 0.000 0.464 101 V N 2.909 122.582 119.914 -0.401 0.000 2.495 101 V HA 0.390 4.509 4.120 -0.002 0.000 0.298 101 V C -1.242 174.531 176.094 -0.535 0.000 1.031 101 V CA -0.794 61.196 62.300 -0.518 0.000 0.871 101 V CB 1.331 32.732 31.823 -0.703 0.000 0.988 101 V HN 0.589 nan 8.190 nan 0.000 0.432 102 Y N 2.731 122.928 120.300 -0.171 0.000 2.328 102 Y HA 0.726 5.274 4.550 -0.002 0.000 0.337 102 Y C 0.406 176.278 175.900 -0.046 0.000 0.966 102 Y CA -0.252 57.803 58.100 -0.074 0.000 1.136 102 Y CB 2.085 40.515 38.460 -0.050 0.000 1.170 102 Y HN 0.633 nan 8.280 nan 0.000 0.470 103 S N 1.007 116.779 115.700 0.120 0.000 2.565 103 S HA 0.560 5.029 4.470 -0.002 0.000 0.274 103 S C 0.093 174.763 174.600 0.117 0.000 1.144 103 S CA -0.112 58.160 58.200 0.120 0.000 0.849 103 S CB 0.974 64.246 63.200 0.119 0.000 1.103 103 S HN 0.873 nan 8.310 nan 0.000 0.455 104 G N 1.952 110.824 108.800 0.120 0.000 3.192 104 G HA2 0.154 4.113 3.960 -0.002 0.000 0.239 104 G HA3 0.154 4.113 3.960 -0.002 0.000 0.239 104 G C 0.156 175.113 174.900 0.095 0.000 1.084 104 G CA -0.247 44.917 45.100 0.105 0.000 0.784 104 G HN 0.602 nan 8.290 nan 0.000 0.540 105 N N 1.234 119.995 118.700 0.102 0.000 2.408 105 N HA 0.213 4.952 4.740 -0.002 0.000 0.257 105 N C -1.638 173.922 175.510 0.083 0.000 1.064 105 N CA -1.724 51.377 53.050 0.084 0.000 0.952 105 N CB 2.324 40.859 38.487 0.081 0.000 1.093 105 N HN -0.160 nan 8.380 nan 0.000 0.490 106 P HA -0.171 nan 4.420 nan 0.000 0.215 106 P C 1.588 178.927 177.300 0.065 0.000 1.157 106 P CA 0.724 63.860 63.100 0.060 0.000 0.874 106 P CB 0.316 32.041 31.700 0.042 0.000 0.790 107 L N -0.587 120.658 121.223 0.037 0.000 2.017 107 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 107 L C 2.194 179.112 176.870 0.081 0.000 1.073 107 L CA 1.840 56.692 54.840 0.019 0.000 0.745 107 L CB -1.232 40.792 42.059 -0.058 0.000 0.894 107 L HN -0.194 nan 8.230 nan 0.000 0.432 108 V N -0.157 119.825 119.914 0.113 0.000 2.287 108 V HA -0.368 3.751 4.120 -0.002 0.000 0.248 108 V C 2.586 178.924 176.094 0.407 0.000 1.053 108 V CA 2.228 64.729 62.300 0.334 0.000 1.027 108 V CB -0.813 31.220 31.823 0.349 0.000 0.646 108 V HN 0.581 nan 8.190 nan 0.000 0.447 109 Q N -0.431 119.521 119.800 0.253 0.000 2.061 109 Q HA -0.269 4.070 4.340 -0.002 0.000 0.204 109 Q C 2.459 178.591 176.000 0.220 0.000 0.984 109 Q CA 1.935 57.871 55.803 0.222 0.000 0.846 109 Q CB -0.339 28.481 28.738 0.136 0.000 0.902 109 Q HN 0.417 nan 8.270 nan 0.000 0.421 110 R N 1.177 121.775 120.500 0.163 0.000 2.073 110 R HA -0.101 4.238 4.340 -0.002 0.000 0.234 110 R C 1.996 178.383 176.300 0.144 0.000 1.134 110 R CA 1.433 57.610 56.100 0.129 0.000 0.952 110 R CB -0.686 29.666 30.300 0.086 0.000 0.850 110 R HN 0.256 nan 8.270 nan 0.000 0.433 111 L N -0.771 120.542 121.223 0.150 0.000 2.042 111 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 111 L C 2.239 179.151 176.870 0.070 0.000 1.076 111 L CA 1.538 56.436 54.840 0.098 0.000 0.749 111 L CB -0.440 41.689 42.059 0.116 0.000 0.893 111 L HN 0.177 nan 8.230 nan 0.000 0.432 112 F N -0.629 119.430 119.950 0.181 0.000 2.325 112 F HA -0.154 4.372 4.527 -0.002 0.000 0.299 112 F C 2.654 178.582 175.800 0.214 0.000 1.090 112 F CA 1.015 59.121 58.000 0.176 0.000 1.392 112 F CB -0.151 38.910 39.000 0.102 0.000 1.053 112 F HN -0.020 nan 8.300 nan 0.000 0.521 113 S N -0.163 115.726 115.700 0.315 0.000 2.345 113 S HA -0.193 4.276 4.470 -0.002 0.000 0.220 113 S C 1.849 176.547 174.600 0.164 0.000 1.031 113 S CA 1.230 59.559 58.200 0.214 0.000 0.996 113 S CB -0.369 62.920 63.200 0.148 0.000 0.882 113 S HN 0.385 nan 8.310 nan 0.000 0.445 114 E N 0.741 121.019 120.200 0.131 0.000 2.219 114 E HA -0.190 4.159 4.350 -0.002 0.000 0.198 114 E C 1.185 177.841 176.600 0.094 0.000 0.998 114 E CA 0.921 57.375 56.400 0.090 0.000 0.818 114 E CB -0.094 29.647 29.700 0.069 0.000 0.741 114 E HN 0.408 nan 8.360 nan 0.000 0.477 115 D N -1.118 119.371 120.400 0.148 0.000 2.340 115 D HA -0.015 4.624 4.640 -0.002 0.000 0.220 115 D C 0.910 177.293 176.300 0.138 0.000 1.039 115 D CA 0.687 54.789 54.000 0.170 0.000 0.866 115 D CB 0.452 41.405 40.800 0.255 0.000 0.913 115 D HN 0.315 nan 8.370 nan 0.000 0.523 116 G N 0.581 109.447 108.800 0.111 0.000 2.141 116 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.242 116 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.242 116 G C -0.128 174.734 174.900 -0.063 0.000 0.982 116 G CA -0.056 45.037 45.100 -0.012 0.000 0.662 116 G HN 0.315 nan 8.290 nan 0.000 0.527 117 Y N 1.196 121.570 120.300 0.124 0.000 2.334 117 Y HA 0.515 5.064 4.550 -0.002 0.000 0.328 117 Y C 0.761 176.703 175.900 0.070 0.000 1.130 117 Y CA -0.896 57.276 58.100 0.119 0.000 1.163 117 Y CB 0.856 39.458 38.460 0.236 0.000 1.207 117 Y HN 0.066 nan 8.280 nan 0.000 0.471 118 E N 2.605 122.905 120.200 0.166 0.000 2.324 118 E HA 0.204 4.553 4.350 -0.002 0.000 0.271 118 E C -0.888 175.720 176.600 0.013 0.000 1.028 118 E CA -0.163 56.275 56.400 0.062 0.000 0.890 118 E CB 1.085 30.793 29.700 0.012 0.000 1.004 118 E HN 0.261 nan 8.360 nan 0.000 0.431 119 V N 3.398 123.314 119.914 0.002 0.000 2.459 119 V HA 0.301 4.420 4.120 -0.002 0.000 0.295 119 V C 0.159 176.201 176.094 -0.087 0.000 1.029 119 V CA -0.627 61.638 62.300 -0.059 0.000 0.874 119 V CB 2.004 33.851 31.823 0.039 0.000 0.985 119 V HN 0.582 nan 8.190 nan 0.000 0.438 120 T N 4.043 118.484 114.554 -0.189 0.000 2.779 120 T HA 0.610 4.959 4.350 -0.002 0.000 0.280 120 T C 0.065 174.781 174.700 0.026 0.000 0.987 120 T CA -0.258 61.783 62.100 -0.099 0.000 0.966 120 T CB 1.508 70.269 68.868 -0.177 0.000 0.933 120 T HN 0.867 nan 8.240 nan 0.000 0.442 121 A N 6.106 128.966 122.820 0.068 0.000 2.366 121 A HA 0.584 4.903 4.320 -0.002 0.000 0.322 121 A C -1.872 175.785 177.584 0.121 0.000 1.397 121 A CA -1.472 50.623 52.037 0.097 0.000 0.984 121 A CB -0.274 18.772 19.000 0.076 0.000 1.149 121 A HN 0.571 nan 8.150 nan 0.000 0.540 122 P HA 0.216 nan 4.420 nan 0.000 0.268 122 P C -2.658 174.700 177.300 0.097 0.000 1.208 122 P CA -0.703 62.478 63.100 0.136 0.000 0.777 122 P CB -0.254 31.521 31.700 0.125 0.000 0.875 123 P HA 0.178 nan 4.420 nan 0.000 0.271 123 P C -0.197 177.156 177.300 0.088 0.000 1.216 123 P CA 0.035 63.175 63.100 0.066 0.000 0.776 123 P CB 0.322 32.050 31.700 0.048 0.000 0.881 124 L N 2.868 124.141 121.223 0.084 0.000 2.380 124 L HA 0.248 4.587 4.340 -0.002 0.000 0.273 124 L C 0.244 177.198 176.870 0.140 0.000 1.138 124 L CA -0.182 54.723 54.840 0.109 0.000 0.832 124 L CB -0.038 42.063 42.059 0.069 0.000 1.124 124 L HN 0.349 nan 8.230 nan 0.000 0.454 125 F N 4.420 124.373 119.950 0.006 0.000 2.307 125 F HA 0.345 4.871 4.527 -0.001 0.000 0.369 125 F C -0.649 175.207 175.800 0.094 0.000 1.076 125 F CA -0.972 57.008 58.000 -0.034 0.000 1.149 125 F CB -0.219 38.837 39.000 0.095 0.000 1.410 125 F HN 0.306 nan 8.300 nan 0.000 0.481 126 Y N 4.112 124.272 120.300 -0.235 0.000 3.057 126 Y HA -0.301 4.247 4.550 -0.002 0.000 0.192 126 Y C 1.669 177.430 175.900 -0.232 0.000 1.448 126 Y CA 0.905 58.770 58.100 -0.392 0.000 1.065 126 Y CB -1.492 36.441 38.460 -0.878 0.000 1.369 126 Y HN 0.654 nan 8.280 nan 0.000 0.460 127 R N -0.547 119.964 120.500 0.018 0.000 2.200 127 R HA -0.177 4.162 4.340 -0.002 0.000 0.234 127 R C 1.164 177.451 176.300 -0.021 0.000 1.127 127 R CA 1.872 57.990 56.100 0.030 0.000 0.989 127 R CB -0.187 30.135 30.300 0.036 0.000 0.869 127 R HN 0.439 nan 8.270 nan 0.000 0.459 128 D N 1.811 122.181 120.400 -0.050 0.000 2.092 128 D HA -0.198 4.441 4.640 -0.002 0.000 0.193 128 D C 2.099 178.330 176.300 -0.115 0.000 0.994 128 D CA 2.055 56.011 54.000 -0.074 0.000 0.828 128 D CB -0.128 40.624 40.800 -0.079 0.000 0.963 128 D HN 0.626 nan 8.370 nan 0.000 0.450 129 R N -0.379 119.995 120.500 -0.211 0.000 2.195 129 R HA 0.053 4.392 4.340 -0.002 0.000 0.197 129 R C 1.018 177.235 176.300 -0.139 0.000 0.990 129 R CA 0.007 55.970 56.100 -0.229 0.000 1.048 129 R CB -0.454 29.616 30.300 -0.383 0.000 0.997 129 R HN 0.165 nan 8.270 nan 0.000 0.502 130 Y N 3.332 123.501 120.300 -0.218 0.000 2.724 130 Y HA 0.170 4.719 4.550 -0.001 0.000 0.354 130 Y C 0.112 175.600 175.900 -0.687 0.000 1.270 130 Y CA -0.790 57.041 58.100 -0.447 0.000 1.902 130 Y CB 0.297 38.625 38.460 -0.220 0.000 1.981 130 Y HN 0.162 nan 8.280 nan 0.000 0.428 131 S N -1.381 114.086 115.700 -0.389 0.000 2.546 131 S HA 0.467 4.936 4.470 -0.002 0.000 0.274 131 S C 0.899 175.447 174.600 -0.087 0.000 1.121 131 S CA -0.401 57.675 58.200 -0.206 0.000 0.887 131 S CB 1.588 64.765 63.200 -0.039 0.000 1.094 131 S HN 0.522 nan 8.310 nan 0.000 0.474 132 G N 1.679 110.548 108.800 0.115 0.000 2.450 132 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.220 132 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.220 132 G C 1.079 176.038 174.900 0.097 0.000 1.130 132 G CA 1.540 46.746 45.100 0.177 0.000 0.760 132 G HN 0.783 nan 8.290 nan 0.000 0.557 133 T N 0.646 115.240 114.554 0.066 0.000 2.684 133 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 133 T C 2.205 176.922 174.700 0.028 0.000 1.036 133 T CA 1.690 63.814 62.100 0.041 0.000 1.148 133 T CB -0.157 68.730 68.868 0.030 0.000 0.863 133 T HN 0.412 nan 8.240 nan 0.000 0.436 134 E N 0.894 121.103 120.200 0.015 0.000 2.077 134 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 134 E C 2.145 178.771 176.600 0.043 0.000 0.989 134 E CA 0.883 57.290 56.400 0.012 0.000 0.800 134 E CB -0.656 29.035 29.700 -0.016 0.000 0.746 134 E HN 0.263 nan 8.360 nan 0.000 0.452 135 V N 0.965 120.913 119.914 0.058 0.000 2.287 135 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 135 V C 2.405 178.535 176.094 0.060 0.000 1.053 135 V CA 2.081 64.446 62.300 0.108 0.000 1.027 135 V CB -1.086 30.820 31.823 0.138 0.000 0.646 135 V HN 0.468 nan 8.190 nan 0.000 0.447 136 A N -0.092 122.749 122.820 0.035 0.000 1.898 136 A HA -0.216 4.103 4.320 -0.002 0.000 0.216 136 A C 2.424 180.000 177.584 -0.014 0.000 1.181 136 A CA 1.713 53.741 52.037 -0.014 0.000 0.620 136 A CB -0.592 18.405 19.000 -0.006 0.000 0.819 136 A HN 0.395 nan 8.150 nan 0.000 0.442 137 R N 0.239 120.746 120.500 0.012 0.000 2.105 137 R HA -0.130 4.209 4.340 -0.002 0.000 0.239 137 R C 2.131 178.451 176.300 0.032 0.000 1.135 137 R CA 1.854 57.964 56.100 0.015 0.000 0.967 137 R CB -0.380 29.930 30.300 0.017 0.000 0.861 137 R HN 0.599 nan 8.270 nan 0.000 0.442 138 R N -0.552 119.987 120.500 0.064 0.000 2.093 138 R HA 0.048 4.387 4.340 -0.002 0.000 0.224 138 R C 2.507 178.891 176.300 0.141 0.000 1.101 138 R CA 1.348 57.521 56.100 0.123 0.000 0.979 138 R CB -0.199 30.219 30.300 0.196 0.000 0.877 138 R HN 0.239 nan 8.270 nan 0.000 0.441 139 M N 0.579 120.188 119.600 0.014 0.000 2.117 139 M HA -0.169 4.310 4.480 -0.002 0.000 0.262 139 M C 2.167 178.438 176.300 -0.048 0.000 1.065 139 M CA 1.708 56.909 55.300 -0.164 0.000 1.114 139 M CB -0.262 32.078 32.600 -0.434 0.000 1.361 139 M HN 0.138 nan 8.290 nan 0.000 0.408 140 L N -0.330 120.873 121.223 -0.034 0.000 2.093 140 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 140 L C 0.874 177.754 176.870 0.016 0.000 1.085 140 L CA 0.756 55.587 54.840 -0.014 0.000 0.755 140 L CB -0.474 41.574 42.059 -0.018 0.000 0.904 140 L HN 0.275 nan 8.230 nan 0.000 0.435 141 D N -0.591 119.829 120.400 0.033 0.000 2.460 141 D HA 0.011 4.650 4.640 -0.002 0.000 0.229 141 D C -0.053 176.284 176.300 0.062 0.000 1.170 141 D CA 0.101 54.124 54.000 0.039 0.000 0.827 141 D CB 0.006 40.825 40.800 0.031 0.000 0.973 141 D HN 0.126 nan 8.370 nan 0.000 0.496 142 D N 0.521 120.975 120.400 0.090 0.000 2.882 142 D HA -0.144 4.495 4.640 -0.002 0.000 0.229 142 D C 0.974 177.352 176.300 0.130 0.000 1.167 142 D CA 1.114 55.188 54.000 0.123 0.000 0.759 142 D CB -1.087 39.761 40.800 0.080 0.000 1.088 142 D HN 0.407 nan 8.370 nan 0.000 0.425 143 G N 0.355 109.244 108.800 0.148 0.000 2.570 143 G HA2 0.213 4.172 3.960 -0.002 0.000 0.276 143 G HA3 0.213 4.172 3.960 -0.002 0.000 0.276 143 G C -0.054 174.928 174.900 0.136 0.000 1.346 143 G CA -0.138 45.032 45.100 0.117 0.000 1.034 143 G HN 0.119 nan 8.290 nan 0.000 0.512 144 D N 0.010 120.444 120.400 0.055 0.000 2.522 144 D HA 0.088 4.727 4.640 -0.002 0.000 0.218 144 D C 1.409 177.710 176.300 0.001 0.000 1.149 144 D CA -0.798 53.178 54.000 -0.041 0.000 0.981 144 D CB -0.257 40.503 40.800 -0.067 0.000 1.041 144 D HN 0.499 nan 8.370 nan 0.000 0.518 145 W N 2.963 124.268 121.300 0.010 0.000 2.523 145 W HA 0.036 4.695 4.660 -0.002 0.000 0.278 145 W C 1.117 177.650 176.519 0.023 0.000 1.236 145 W CA -0.254 57.103 57.345 0.020 0.000 1.306 145 W CB -0.616 28.865 29.460 0.036 0.000 1.101 145 W HN 0.197 nan 8.180 nan 0.000 0.577 146 R N 1.103 121.169 120.500 -0.722 0.000 2.170 146 R HA -0.135 4.204 4.340 -0.002 0.000 0.242 146 R C 2.289 178.468 176.300 -0.202 0.000 1.145 146 R CA 1.960 57.689 56.100 -0.619 0.000 0.984 146 R CB -0.438 29.377 30.300 -0.808 0.000 0.869 146 R HN 0.109 nan 8.270 nan 0.000 0.455 147 S N 0.528 116.149 115.700 -0.131 0.000 2.428 147 S HA -0.011 4.458 4.470 -0.002 0.000 0.230 147 S C 1.378 176.016 174.600 0.063 0.000 1.014 147 S CA 0.632 58.807 58.200 -0.042 0.000 0.957 147 S CB 0.082 63.250 63.200 -0.052 0.000 0.784 147 S HN 0.089 nan 8.310 nan 0.000 0.499 148 L N 0.793 122.083 121.223 0.111 0.000 2.558 148 L HA 0.341 4.680 4.340 -0.002 0.000 0.225 148 L C 0.185 177.077 176.870 0.036 0.000 1.128 148 L CA 0.852 55.807 54.840 0.193 0.000 0.868 148 L CB -0.821 41.357 42.059 0.197 0.000 1.006 148 L HN 0.213 nan 8.230 nan 0.000 0.454 149 L N -1.089 120.164 121.223 0.050 0.000 2.341 149 L HA 0.494 4.833 4.340 -0.002 0.000 0.267 149 L C -2.318 174.545 176.870 -0.012 0.000 1.009 149 L CA -2.100 52.756 54.840 0.027 0.000 0.819 149 L CB 1.571 43.720 42.059 0.150 0.000 1.323 149 L HN -0.267 nan 8.230 nan 0.000 0.425 150 P HA 0.030 nan 4.420 nan 0.000 0.269 150 P C 0.185 177.497 177.300 0.020 0.000 1.215 150 P CA -0.169 62.924 63.100 -0.011 0.000 0.780 150 P CB 0.667 32.375 31.700 0.014 0.000 0.898 151 E N 1.085 121.291 120.200 0.010 0.000 2.085 151 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 151 E C 1.834 178.451 176.600 0.028 0.000 0.994 151 E CA 2.009 58.414 56.400 0.008 0.000 0.801 151 E CB -0.834 28.865 29.700 -0.001 0.000 0.743 151 E HN 0.536 nan 8.360 nan 0.000 0.453 152 S N 0.340 116.061 115.700 0.035 0.000 2.419 152 S HA -0.094 4.375 4.470 -0.002 0.000 0.233 152 S C 2.239 176.869 174.600 0.050 0.000 1.016 152 S CA 1.117 59.340 58.200 0.039 0.000 0.974 152 S CB -0.510 62.712 63.200 0.035 0.000 0.786 152 S HN 0.043 nan 8.310 nan 0.000 0.492 153 V N 1.457 121.413 119.914 0.071 0.000 2.453 153 V HA -0.068 4.051 4.120 -0.002 0.000 0.247 153 V C 2.564 178.714 176.094 0.095 0.000 1.048 153 V CA 1.196 63.541 62.300 0.075 0.000 1.049 153 V CB -0.635 31.254 31.823 0.110 0.000 0.672 153 V HN 0.430 nan 8.190 nan 0.000 0.457 154 V N -0.081 119.912 119.914 0.131 0.000 2.358 154 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 154 V C 2.410 178.605 176.094 0.169 0.000 1.047 154 V CA 2.002 64.433 62.300 0.218 0.000 1.035 154 V CB -0.580 31.291 31.823 0.080 0.000 0.658 154 V HN 0.597 nan 8.190 nan 0.000 0.452 155 E N -0.194 120.061 120.200 0.092 0.000 2.085 155 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 155 E C 2.238 178.881 176.600 0.072 0.000 0.994 155 E CA 1.665 58.108 56.400 0.072 0.000 0.801 155 E CB -0.211 29.516 29.700 0.044 0.000 0.743 155 E HN 0.451 nan 8.360 nan 0.000 0.453 156 V N 1.363 121.307 119.914 0.051 0.000 2.307 156 V HA -0.250 3.869 4.120 -0.002 0.000 0.245 156 V C 2.226 178.344 176.094 0.040 0.000 1.045 156 V CA 1.499 63.816 62.300 0.027 0.000 1.024 156 V CB -0.378 31.435 31.823 -0.018 0.000 0.651 156 V HN 0.294 nan 8.190 nan 0.000 0.449 157 I N 0.205 120.800 120.570 0.042 0.000 2.335 157 I HA -0.245 3.924 4.170 -0.002 0.000 0.251 157 I C 2.186 178.387 176.117 0.139 0.000 1.129 157 I CA 1.440 62.784 61.300 0.073 0.000 1.402 157 I CB -0.467 37.567 38.000 0.056 0.000 1.069 157 I HN 0.357 nan 8.210 nan 0.000 0.424 158 D N 0.529 121.027 120.400 0.163 0.000 2.103 158 D HA -0.195 4.444 4.640 -0.002 0.000 0.199 158 D C 2.026 178.389 176.300 0.104 0.000 0.978 158 D CA 1.101 55.194 54.000 0.154 0.000 0.829 158 D CB -0.175 40.713 40.800 0.146 0.000 0.981 158 D HN 0.371 nan 8.370 nan 0.000 0.464 159 E N 0.418 120.668 120.200 0.084 0.000 2.268 159 E HA -0.113 4.236 4.350 -0.002 0.000 0.195 159 E C 1.930 178.571 176.600 0.069 0.000 0.995 159 E CA 0.579 57.019 56.400 0.066 0.000 0.836 159 E CB 0.004 29.735 29.700 0.052 0.000 0.763 159 E HN 0.439 nan 8.360 nan 0.000 0.491 160 I N -3.364 117.256 120.570 0.083 0.000 3.956 160 I HA 0.269 4.438 4.170 -0.002 0.000 0.333 160 I C -0.357 175.816 176.117 0.092 0.000 1.302 160 I CA -0.114 61.241 61.300 0.091 0.000 1.122 160 I CB -0.112 37.958 38.000 0.117 0.000 1.013 160 I HN -0.085 nan 8.210 nan 0.000 0.405 161 N N 1.686 120.440 118.700 0.091 0.000 2.758 161 N HA -0.162 4.577 4.740 -0.002 0.000 0.248 161 N C 1.147 176.693 175.510 0.060 0.000 1.076 161 N CA 0.316 53.411 53.050 0.075 0.000 0.696 161 N CB -1.177 37.348 38.487 0.062 0.000 0.979 161 N HN 0.707 nan 8.380 nan 0.000 0.550 162 G N -0.128 108.733 108.800 0.102 0.000 2.459 162 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.217 162 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.217 162 G C 1.456 176.318 174.900 -0.064 0.000 1.183 162 G CA 1.302 46.464 45.100 0.104 0.000 0.776 162 G HN 0.276 nan 8.290 nan 0.000 0.552 163 V N 0.777 120.636 119.914 -0.091 0.000 2.332 163 V HA -0.204 3.915 4.120 -0.002 0.000 0.248 163 V C 2.570 178.627 176.094 -0.062 0.000 1.055 163 V CA 2.322 64.537 62.300 -0.141 0.000 1.038 163 V CB -0.501 31.257 31.823 -0.108 0.000 0.651 163 V HN 0.589 nan 8.190 nan 0.000 0.450 164 E N 0.381 120.575 120.200 -0.011 0.000 2.058 164 E HA -0.285 4.064 4.350 -0.002 0.000 0.194 164 E C 2.474 179.090 176.600 0.026 0.000 0.997 164 E CA 1.631 58.042 56.400 0.019 0.000 0.801 164 E CB -0.136 29.587 29.700 0.040 0.000 0.746 164 E HN 0.514 nan 8.360 nan 0.000 0.450 165 R N 0.617 121.109 120.500 -0.013 0.000 2.082 165 R HA -0.168 4.171 4.340 -0.002 0.000 0.234 165 R C 2.467 178.723 176.300 -0.073 0.000 1.136 165 R CA 1.932 58.006 56.100 -0.044 0.000 0.935 165 R CB -0.475 29.736 30.300 -0.149 0.000 0.842 165 R HN 0.244 nan 8.270 nan 0.000 0.430 166 I N 1.079 121.560 120.570 -0.149 0.000 2.151 166 I HA -0.320 3.849 4.170 -0.002 0.000 0.243 166 I C 2.443 178.522 176.117 -0.064 0.000 1.080 166 I CA 1.679 62.888 61.300 -0.152 0.000 1.339 166 I CB -0.338 37.542 38.000 -0.200 0.000 1.039 166 I HN 0.272 nan 8.210 nan 0.000 0.409 167 K N -0.339 120.041 120.400 -0.033 0.000 2.057 167 K HA -0.235 4.084 4.320 -0.002 0.000 0.207 167 K C 2.141 178.778 176.600 0.062 0.000 1.049 167 K CA 1.501 57.789 56.287 0.001 0.000 0.931 167 K CB -0.391 32.108 32.500 -0.002 0.000 0.714 167 K HN 0.473 nan 8.250 nan 0.000 0.440 168 H N 0.540 119.588 119.070 -0.038 0.000 2.421 168 H HA -0.044 4.511 4.556 -0.002 0.000 0.298 168 H C 1.885 177.199 175.328 -0.024 0.000 1.087 168 H CA 0.855 56.889 56.048 -0.023 0.000 1.330 168 H CB 0.189 29.942 29.762 -0.015 0.000 1.388 168 H HN 0.068 nan 8.280 nan 0.000 0.526 169 L N 0.222 121.493 121.223 0.079 0.000 2.179 169 L HA 0.082 4.421 4.340 -0.002 0.000 0.208 169 L C 1.628 178.506 176.870 0.014 0.000 1.096 169 L CA 0.151 54.990 54.840 -0.001 0.000 0.779 169 L CB -0.197 41.830 42.059 -0.054 0.000 0.922 169 L HN 0.233 nan 8.230 nan 0.000 0.443 170 A N 0.000 122.829 122.820 0.015 0.000 2.254 170 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 170 A CA 0.000 52.041 52.037 0.007 0.000 0.836 170 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486