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 3oi5_1_0 DATA FIRST_RESID 1 DATA SEQUENCE MAHKKGLGST RNGRDSQAKR LGVKRYEGQV VRAGNILVRQ RGTRFKPGKN DATA SEQUENCE VGMGRDFTLF ALVDGVVEFQ DRGRLGRYVH VRPLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 A N 0.535 123.355 122.820 -0.000 0.000 3.095 2 A HA 0.398 4.718 4.320 0.000 0.000 0.248 2 A C 0.568 178.152 177.584 -0.000 0.000 1.369 2 A CA 1.727 53.764 52.037 -0.000 0.000 0.843 2 A CB -3.280 15.720 19.000 -0.000 0.000 1.064 2 A HN 3.010 nan 8.150 nan 0.000 0.636 3 H N -1.989 117.081 119.070 -0.000 0.000 2.508 3 H HA 0.940 5.496 4.556 0.000 0.000 0.358 3 H C 0.500 175.828 175.328 -0.000 0.000 1.212 3 H CA 1.103 57.151 56.048 -0.000 0.000 1.356 3 H CB 0.522 30.284 29.762 0.000 0.000 1.525 3 H HN 1.772 nan 8.280 nan 0.000 0.578 4 K N -0.582 119.818 120.400 0.000 0.000 4.563 4 K HA 0.920 5.240 4.320 0.000 0.000 0.275 4 K C 0.580 177.180 176.600 0.000 0.000 1.045 4 K CA 0.868 57.155 56.287 0.000 0.000 1.901 4 K CB -0.564 31.936 32.500 -0.000 0.000 3.095 4 K HN 1.850 nan 8.250 nan 0.000 0.770 5 K N 0.171 120.571 120.400 0.000 0.000 2.222 5 K HA 0.518 4.838 4.320 0.000 0.000 0.369 5 K C 0.080 176.680 176.600 0.000 0.000 1.625 5 K CA -0.019 56.268 56.287 0.000 0.000 1.097 5 K CB 0.107 32.607 32.500 0.000 0.000 1.406 5 K HN 1.506 nan 8.250 nan 0.000 0.474 6 G N -0.313 108.487 108.800 0.000 0.000 2.651 6 G HA2 0.865 4.825 3.960 0.000 0.000 0.260 6 G HA3 0.865 4.825 3.960 0.000 0.000 0.260 6 G C 0.289 175.189 174.900 0.000 0.000 1.216 6 G CA 0.202 45.302 45.100 0.000 0.000 0.913 6 G HN 1.969 nan 8.290 nan 0.000 0.535 7 L N -0.661 120.562 121.223 0.000 0.000 2.409 7 L HA 0.832 5.172 4.340 0.000 0.000 0.272 7 L C 0.923 177.793 176.870 0.000 0.000 0.980 7 L CA -0.369 54.471 54.840 0.000 0.000 0.826 7 L CB 1.669 43.728 42.059 0.000 0.000 1.268 7 L HN 1.159 nan 8.230 nan 0.000 0.407 8 G N 1.148 109.948 108.800 0.000 0.000 3.574 8 G HA2 0.466 4.426 3.960 0.000 0.000 0.262 8 G HA3 0.466 4.426 3.960 0.000 0.000 0.262 8 G C 1.043 175.943 174.900 0.000 0.000 1.231 8 G CA 0.836 45.937 45.100 0.000 0.000 1.608 8 G HN 1.702 nan 8.290 nan 0.000 0.628 9 S N 0.168 115.868 115.700 0.000 0.000 2.711 9 S HA 0.050 4.520 4.470 0.000 0.000 0.237 9 S C 1.359 175.959 174.600 0.000 0.000 0.971 9 S CA 0.472 58.672 58.200 0.000 0.000 0.964 9 S CB -0.390 62.810 63.200 0.000 0.000 0.775 9 S HN 0.262 nan 8.310 nan 0.000 0.540 10 T N 1.445 115.999 114.554 0.000 0.000 2.978 10 T HA 0.259 4.609 4.350 0.000 0.000 0.278 10 T C 0.671 175.371 174.700 0.000 0.000 0.945 10 T CA -0.299 61.801 62.100 0.000 0.000 1.070 10 T CB 0.214 69.082 68.868 0.000 0.000 0.948 10 T HN 0.416 nan 8.240 nan 0.000 0.617 11 R N 2.210 122.710 120.500 0.000 0.000 2.555 11 R HA 0.202 4.542 4.340 0.000 0.000 0.272 11 R C 0.538 176.838 176.300 0.000 0.000 1.089 11 R CA -0.025 56.075 56.100 0.000 0.000 1.126 11 R CB 0.028 30.328 30.300 0.000 0.000 1.250 11 R HN 0.278 nan 8.270 nan 0.000 0.551 12 N N -1.356 117.344 118.700 0.000 0.000 2.286 12 N HA 0.117 4.857 4.740 0.000 0.000 0.245 12 N C 0.128 175.638 175.510 0.000 0.000 1.363 12 N CA 0.020 53.070 53.050 0.000 0.000 0.822 12 N CB 1.116 39.603 38.487 0.000 0.000 1.345 12 N HN 0.226 nan 8.380 nan 0.000 0.494 13 G N 0.274 109.074 108.800 0.000 0.000 2.466 13 G HA2 0.257 4.217 3.960 0.000 0.000 0.204 13 G HA3 0.257 4.217 3.960 0.000 0.000 0.204 13 G C -0.358 174.542 174.900 0.000 0.000 1.600 13 G CA -0.071 45.029 45.100 0.000 0.000 1.038 13 G HN 0.413 nan 8.290 nan 0.000 0.515 14 R N -2.189 118.311 120.500 0.000 0.000 0.993 14 R HA -0.042 4.298 4.340 0.000 0.000 0.431 14 R C -1.438 174.862 176.300 0.000 0.000 1.365 14 R CA 0.889 56.990 56.100 0.000 0.000 1.251 14 R CB -0.620 29.681 30.300 0.000 0.000 3.538 14 R HN 0.953 nan 8.270 nan 0.000 0.512 15 D N -0.496 119.904 120.400 0.001 0.000 3.058 15 D HA 0.225 4.865 4.640 0.000 0.000 0.275 15 D C -1.473 174.828 176.300 0.001 0.000 1.089 15 D CA 0.008 54.008 54.000 0.001 0.000 0.722 15 D CB 1.143 41.943 40.800 0.001 0.000 1.454 15 D HN 0.363 nan 8.370 nan 0.000 0.453 16 S N 0.359 116.060 115.700 0.001 0.000 2.690 16 S HA 0.498 4.968 4.470 0.000 0.000 0.291 16 S C -0.536 174.065 174.600 0.001 0.000 1.138 16 S CA -0.967 57.233 58.200 0.001 0.000 1.013 16 S CB 1.262 64.463 63.200 0.001 0.000 1.053 16 S HN 0.429 nan 8.310 nan 0.000 0.539 17 Q N 0.787 120.589 119.800 0.002 0.000 2.337 17 Q HA 0.463 4.803 4.340 0.000 0.000 0.270 17 Q C -0.190 175.811 176.000 0.002 0.000 1.002 17 Q CA -0.581 55.223 55.803 0.002 0.000 0.888 17 Q CB 0.246 28.985 28.738 0.002 0.000 1.222 17 Q HN 0.653 nan 8.270 nan 0.000 0.400 18 A N 3.337 126.159 122.820 0.003 0.000 2.573 18 A HA -0.042 4.278 4.320 0.000 0.000 0.250 18 A C 0.405 177.991 177.584 0.004 0.000 1.049 18 A CA -0.155 51.884 52.037 0.004 0.000 0.767 18 A CB 0.112 19.114 19.000 0.005 0.000 0.965 18 A HN 0.653 nan 8.150 nan 0.000 0.514 19 K N 2.070 122.472 120.400 0.004 0.000 2.458 19 K HA 0.030 4.350 4.320 0.000 0.000 0.194 19 K C 0.175 176.778 176.600 0.004 0.000 1.024 19 K CA -0.034 56.255 56.287 0.004 0.000 1.108 19 K CB -0.008 32.495 32.500 0.005 0.000 0.846 19 K HN 0.739 nan 8.250 nan 0.000 0.518 20 R N 0.556 121.059 120.500 0.005 0.000 3.188 20 R HA -0.190 4.150 4.340 0.000 0.000 0.247 20 R C -0.020 176.281 176.300 0.002 0.000 0.918 20 R CA 0.404 56.507 56.100 0.004 0.000 0.629 20 R CB -3.042 27.260 30.300 0.003 0.000 1.087 20 R HN 0.234 nan 8.270 nan 0.000 0.462 21 L N -0.273 120.953 121.223 0.004 0.000 2.657 21 L HA 0.749 5.089 4.340 0.000 0.000 0.240 21 L C 1.460 178.326 176.870 -0.006 0.000 1.151 21 L CA 0.185 55.026 54.840 0.001 0.000 0.831 21 L CB 0.736 42.800 42.059 0.007 0.000 1.539 21 L HN 0.598 nan 8.230 nan 0.000 0.511 22 G N -1.197 107.593 108.800 -0.018 0.000 2.541 22 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 22 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 22 G C -0.948 173.871 174.900 -0.135 0.000 1.286 22 G CA -0.835 44.238 45.100 -0.045 0.000 0.894 22 G HN 0.447 nan 8.290 nan 0.000 0.575 23 V N 1.181 120.958 119.914 -0.228 0.000 2.681 23 V HA 0.141 4.261 4.120 0.000 0.000 0.306 23 V C 1.331 177.176 176.094 -0.416 0.000 1.077 23 V CA 1.080 63.146 62.300 -0.390 0.000 1.224 23 V CB 1.038 32.558 31.823 -0.505 0.000 0.879 23 V HN 0.770 nan 8.190 nan 0.000 0.494 24 K N 3.193 123.378 120.400 -0.357 0.000 2.399 24 K HA 0.282 4.602 4.320 0.000 0.000 0.196 24 K C 0.511 176.942 176.600 -0.281 0.000 1.103 24 K CA 0.258 56.392 56.287 -0.256 0.000 0.986 24 K CB 0.615 33.042 32.500 -0.121 0.000 0.952 24 K HN 0.511 nan 8.250 nan 0.000 0.541 25 R N 0.006 120.307 120.500 -0.331 0.000 2.744 25 R HA 0.400 4.740 4.340 0.000 0.000 0.279 25 R C -0.748 175.407 176.300 -0.242 0.000 0.977 25 R CA -0.689 55.298 56.100 -0.189 0.000 0.906 25 R CB 1.070 31.343 30.300 -0.045 0.000 1.197 25 R HN -0.104 nan 8.270 nan 0.000 0.463 26 Y N 0.032 120.425 120.300 0.155 0.000 2.602 26 Y HA 0.242 4.792 4.550 -0.000 0.000 0.330 26 Y C 0.915 177.014 175.900 0.331 0.000 1.114 26 Y CA -0.825 57.396 58.100 0.201 0.000 1.182 26 Y CB 0.935 39.401 38.460 0.011 0.000 1.305 26 Y HN 0.503 nan 8.280 nan 0.000 0.502 27 E N 0.484 121.020 120.200 0.560 0.000 2.608 27 E HA 0.156 4.506 4.350 0.000 0.000 0.259 27 E C 0.759 177.526 176.600 0.278 0.000 0.951 27 E CA 1.335 58.050 56.400 0.525 0.000 0.945 27 E CB -0.032 29.915 29.700 0.411 0.000 0.916 27 E HN 0.884 nan 8.360 nan 0.000 0.477 28 G N 3.425 112.354 108.800 0.215 0.000 2.143 28 G HA2 -0.322 3.638 3.960 0.000 0.000 0.249 28 G HA3 -0.322 3.638 3.960 0.000 0.000 0.249 28 G C 0.025 174.996 174.900 0.118 0.000 0.981 28 G CA 0.349 45.532 45.100 0.138 0.000 0.665 28 G HN 0.568 nan 8.290 nan 0.000 0.528 29 Q N 0.060 119.941 119.800 0.136 0.000 2.278 29 Q HA 0.523 4.863 4.340 0.000 0.000 0.257 29 Q C 0.600 176.647 176.000 0.077 0.000 0.928 29 Q CA -0.716 55.153 55.803 0.109 0.000 0.932 29 Q CB 2.001 30.818 28.738 0.133 0.000 1.221 29 Q HN 0.231 nan 8.270 nan 0.000 0.434 30 V N 3.979 123.929 119.914 0.060 0.000 2.540 30 V HA 0.096 4.216 4.120 0.000 0.000 0.297 30 V C 0.254 176.373 176.094 0.042 0.000 1.024 30 V CA -0.027 62.300 62.300 0.046 0.000 1.105 30 V CB -0.035 31.811 31.823 0.038 0.000 0.938 30 V HN 0.555 nan 8.190 nan 0.000 0.482 31 V N 3.857 123.792 119.914 0.036 0.000 2.962 31 V HA 0.709 4.829 4.120 0.000 0.000 0.313 31 V C -0.316 175.796 176.094 0.029 0.000 1.099 31 V CA -1.236 61.083 62.300 0.032 0.000 0.971 31 V CB 2.254 34.095 31.823 0.029 0.000 1.028 31 V HN 0.819 nan 8.190 nan 0.000 0.430 32 R N 2.732 123.250 120.500 0.030 0.000 2.457 32 R HA 0.718 5.058 4.340 0.000 0.000 0.284 32 R C 0.295 176.619 176.300 0.041 0.000 1.024 32 R CA -0.077 56.041 56.100 0.030 0.000 1.025 32 R CB 1.569 31.885 30.300 0.025 0.000 1.063 32 R HN 1.136 nan 8.270 nan 0.000 0.493 33 A N 1.456 124.301 122.820 0.041 0.000 2.540 33 A HA 0.320 4.640 4.320 0.000 0.000 0.264 33 A C 1.216 178.848 177.584 0.080 0.000 1.080 33 A CA 1.135 53.207 52.037 0.058 0.000 0.776 33 A CB -0.757 18.271 19.000 0.048 0.000 1.011 33 A HN 0.976 nan 8.150 nan 0.000 0.514 34 G N 2.528 111.409 108.800 0.135 0.000 2.909 34 G HA2 -0.219 3.741 3.960 0.000 0.000 0.198 34 G HA3 -0.219 3.741 3.960 0.000 0.000 0.198 34 G C 0.142 175.112 174.900 0.117 0.000 1.124 34 G CA -0.177 45.004 45.100 0.135 0.000 0.796 34 G HN 0.899 nan 8.290 nan 0.000 0.489 35 N N 2.910 121.656 118.700 0.077 0.000 2.292 35 N HA 0.094 4.834 4.740 0.000 0.000 0.258 35 N C 0.655 176.218 175.510 0.089 0.000 1.261 35 N CA 0.748 53.829 53.050 0.052 0.000 0.845 35 N CB 1.277 39.785 38.487 0.035 0.000 1.064 35 N HN 0.655 nan 8.380 nan 0.000 0.471 36 I N 1.631 122.233 120.570 0.054 0.000 2.696 36 I HA -0.046 4.124 4.170 0.000 0.000 0.284 36 I C 0.420 176.556 176.117 0.032 0.000 1.129 36 I CA 0.093 61.443 61.300 0.083 0.000 1.410 36 I CB 0.610 38.625 38.000 0.025 0.000 1.399 36 I HN 0.556 nan 8.210 nan 0.000 0.579 37 L N 6.422 127.658 121.223 0.021 0.000 2.575 37 L HA 0.287 4.627 4.340 0.000 0.000 0.228 37 L C -0.299 176.498 176.870 -0.121 0.000 1.075 37 L CA 0.192 54.994 54.840 -0.064 0.000 0.867 37 L CB 0.406 42.405 42.059 -0.100 0.000 1.097 37 L HN 0.502 nan 8.230 nan 0.000 0.485 38 V N 0.326 120.193 119.914 -0.078 0.000 2.775 38 V HA 0.344 4.464 4.120 0.000 0.000 0.295 38 V C -1.024 175.048 176.094 -0.037 0.000 1.226 38 V CA -0.849 61.380 62.300 -0.119 0.000 0.934 38 V CB 2.037 33.753 31.823 -0.177 0.000 1.056 38 V HN 0.030 nan 8.190 nan 0.000 0.436 39 R N 4.282 124.758 120.500 -0.040 0.000 2.294 39 R HA 0.695 5.035 4.340 0.000 0.000 0.319 39 R C -0.421 175.888 176.300 0.016 0.000 0.984 39 R CA -0.358 55.745 56.100 0.005 0.000 0.861 39 R CB 1.944 32.241 30.300 -0.005 0.000 1.104 39 R HN 0.991 nan 8.270 nan 0.000 0.451 40 Q N 1.212 121.045 119.800 0.055 0.000 2.377 40 Q HA 0.428 4.768 4.340 0.000 0.000 0.279 40 Q C -0.340 175.666 176.000 0.010 0.000 1.049 40 Q CA -0.990 54.842 55.803 0.049 0.000 0.825 40 Q CB 1.534 30.329 28.738 0.095 0.000 1.401 40 Q HN 0.169 nan 8.270 nan 0.000 0.404 41 R N 1.506 121.976 120.500 -0.051 0.000 2.107 41 R HA 0.084 4.424 4.340 0.000 0.000 0.223 41 R C 1.361 177.430 176.300 -0.385 0.000 1.138 41 R CA 2.024 58.043 56.100 -0.135 0.000 0.900 41 R CB -1.177 29.059 30.300 -0.107 0.000 0.814 41 R HN 0.722 nan 8.270 nan 0.000 0.437 42 G N -1.535 107.002 108.800 -0.438 0.000 3.022 42 G HA2 0.099 4.059 3.960 0.000 0.000 0.157 42 G HA3 0.099 4.059 3.960 0.000 0.000 0.157 42 G C 0.131 174.699 174.900 -0.554 0.000 1.468 42 G CA 0.215 44.819 45.100 -0.826 0.000 1.058 42 G HN 0.327 nan 8.290 nan 0.000 0.581 43 T N -0.139 114.288 114.554 -0.213 0.000 3.186 43 T HA 0.149 4.499 4.350 0.000 0.000 0.257 43 T C 2.040 176.742 174.700 0.004 0.000 1.029 43 T CA -0.045 62.104 62.100 0.083 0.000 0.916 43 T CB -0.461 68.519 68.868 0.188 0.000 1.041 43 T HN 0.411 nan 8.240 nan 0.000 0.562 44 R N 0.044 120.530 120.500 -0.024 0.000 2.312 44 R HA -0.169 4.171 4.340 0.000 0.000 0.270 44 R C -0.425 175.783 176.300 -0.153 0.000 1.165 44 R CA 1.406 57.484 56.100 -0.037 0.000 1.006 44 R CB -0.309 30.053 30.300 0.103 0.000 0.893 44 R HN 0.377 nan 8.270 nan 0.000 0.479 45 F N 0.074 119.989 119.950 -0.058 0.000 2.539 45 F HA 0.338 4.865 4.527 -0.000 0.000 0.318 45 F C -0.076 175.607 175.800 -0.196 0.000 1.135 45 F CA -1.033 56.900 58.000 -0.111 0.000 0.915 45 F CB 1.594 40.566 39.000 -0.045 0.000 1.176 45 F HN -0.345 nan 8.300 nan 0.000 0.440 46 K N 4.057 124.275 120.400 -0.304 0.000 2.110 46 K HA 0.481 4.801 4.320 0.000 0.000 0.263 46 K C -2.863 173.523 176.600 -0.356 0.000 0.975 46 K CA -1.843 54.203 56.287 -0.401 0.000 0.895 46 K CB 1.438 33.496 32.500 -0.736 0.000 1.060 46 K HN 0.206 nan 8.250 nan 0.000 0.448 47 P HA 0.113 nan 4.420 nan 0.000 0.280 47 P C -0.321 176.928 177.300 -0.086 0.000 1.244 47 P CA -0.099 62.897 63.100 -0.174 0.000 0.784 47 P CB 1.337 32.941 31.700 -0.161 0.000 0.913 48 G N 2.990 111.652 108.800 -0.229 0.000 3.039 48 G HA2 0.305 4.265 3.960 0.000 0.000 0.159 48 G HA3 0.305 4.265 3.960 0.000 0.000 0.159 48 G C -0.683 174.264 174.900 0.077 0.000 1.284 48 G CA -0.901 44.132 45.100 -0.112 0.000 0.996 48 G HN 0.392 nan 8.290 nan 0.000 0.592 49 K N 1.646 122.260 120.400 0.357 0.000 2.440 49 K HA -0.044 4.276 4.320 0.000 0.000 0.275 49 K C -0.341 176.283 176.600 0.040 0.000 1.082 49 K CA 0.587 56.960 56.287 0.144 0.000 1.135 49 K CB -0.052 32.516 32.500 0.114 0.000 0.864 49 K HN 0.483 nan 8.250 nan 0.000 0.479 50 N N -0.404 118.283 118.700 -0.021 0.000 2.741 50 N HA -0.162 4.578 4.740 0.000 0.000 0.250 50 N C -1.144 174.280 175.510 -0.143 0.000 1.115 50 N CA 0.843 53.854 53.050 -0.065 0.000 0.724 50 N CB -1.198 37.270 38.487 -0.031 0.000 1.090 50 N HN 0.297 nan 8.380 nan 0.000 0.558 51 V N -0.101 119.695 119.914 -0.197 0.000 2.443 51 V HA 0.713 4.833 4.120 0.000 0.000 0.293 51 V C 1.086 176.902 176.094 -0.463 0.000 1.021 51 V CA -0.352 61.745 62.300 -0.338 0.000 0.848 51 V CB 1.798 33.461 31.823 -0.268 0.000 0.998 51 V HN 0.303 nan 8.190 nan 0.000 0.424 52 G N 3.739 111.983 108.800 -0.927 0.000 2.532 52 G HA2 0.779 4.739 3.960 0.000 0.000 0.291 52 G HA3 0.779 4.739 3.960 0.000 0.000 0.291 52 G C -0.614 173.882 174.900 -0.673 0.000 1.349 52 G CA -0.616 43.936 45.100 -0.912 0.000 1.038 52 G HN 0.806 nan 8.290 nan 0.000 0.518 53 M N -0.003 119.542 119.600 -0.092 0.000 2.296 53 M HA 0.499 4.979 4.480 0.000 0.000 0.268 53 M C -0.419 176.009 176.300 0.213 0.000 1.048 53 M CA -0.555 54.850 55.300 0.176 0.000 0.966 53 M CB 1.255 33.857 32.600 0.004 0.000 1.912 53 M HN 0.844 nan 8.290 nan 0.000 0.484 54 G N 2.876 111.816 108.800 0.234 0.000 2.557 54 G HA2 0.433 4.393 3.960 0.000 0.000 0.292 54 G HA3 0.433 4.393 3.960 0.000 0.000 0.292 54 G C 0.226 175.090 174.900 -0.059 0.000 1.237 54 G CA -0.832 44.300 45.100 0.054 0.000 0.978 54 G HN 0.993 nan 8.290 nan 0.000 0.498 55 R N -0.123 120.334 120.500 -0.073 0.000 2.208 55 R HA -0.177 4.163 4.340 0.000 0.000 0.262 55 R C 0.981 177.227 176.300 -0.089 0.000 1.166 55 R CA 1.871 57.912 56.100 -0.098 0.000 0.987 55 R CB -0.191 30.081 30.300 -0.046 0.000 0.887 55 R HN 0.643 nan 8.270 nan 0.000 0.459 56 D N -0.594 119.814 120.400 0.013 0.000 2.587 56 D HA 0.003 4.643 4.640 0.000 0.000 0.233 56 D C -0.302 176.201 176.300 0.339 0.000 1.213 56 D CA -0.568 53.542 54.000 0.184 0.000 0.827 56 D CB -0.381 40.491 40.800 0.120 0.000 1.006 56 D HN 0.244 nan 8.370 nan 0.000 0.490 57 F N -0.671 119.298 119.950 0.031 0.000 3.006 57 F HA -0.235 4.292 4.527 -0.000 0.000 0.289 57 F C 0.215 176.044 175.800 0.049 0.000 0.772 57 F CA 0.775 58.796 58.000 0.035 0.000 1.162 57 F CB -2.414 36.601 39.000 0.025 0.000 1.382 57 F HN -0.041 nan 8.300 nan 0.000 0.406 58 T N 3.065 117.726 114.554 0.178 0.000 2.749 58 T HA 0.536 4.886 4.350 0.000 0.000 0.295 58 T C 0.483 175.324 174.700 0.236 0.000 0.936 58 T CA -0.398 61.798 62.100 0.159 0.000 1.060 58 T CB 0.697 69.623 68.868 0.097 0.000 0.904 58 T HN 0.097 nan 8.240 nan 0.000 0.500 59 L N 5.394 126.712 121.223 0.158 0.000 2.326 59 L HA 0.651 4.991 4.340 0.000 0.000 0.278 59 L C -0.232 176.754 176.870 0.193 0.000 1.092 59 L CA -0.710 54.190 54.840 0.100 0.000 0.810 59 L CB 0.279 42.316 42.059 -0.038 0.000 1.153 59 L HN 0.676 nan 8.230 nan 0.000 0.439 60 F N 0.297 120.208 119.950 -0.064 0.000 2.631 60 F HA 0.800 5.327 4.527 0.000 0.000 0.308 60 F C -0.018 175.751 175.800 -0.052 0.000 1.097 60 F CA -1.365 56.600 58.000 -0.058 0.000 0.952 60 F CB 1.004 39.978 39.000 -0.042 0.000 1.307 60 F HN 0.493 nan 8.300 nan 0.000 0.450 61 A N 2.212 125.075 122.820 0.071 0.000 2.561 61 A HA 0.312 4.632 4.320 0.000 0.000 0.234 61 A C 0.225 177.822 177.584 0.022 0.000 1.055 61 A CA 0.050 52.092 52.037 0.009 0.000 0.756 61 A CB 0.145 19.176 19.000 0.051 0.000 0.986 61 A HN 1.019 nan 8.150 nan 0.000 0.505 62 L N 1.659 122.850 121.223 -0.053 0.000 2.685 62 L HA 0.203 4.543 4.340 0.000 0.000 0.235 62 L C 0.208 177.087 176.870 0.014 0.000 1.070 62 L CA 0.419 55.244 54.840 -0.025 0.000 0.888 62 L CB 0.671 42.665 42.059 -0.108 0.000 1.203 62 L HN 0.745 nan 8.230 nan 0.000 0.499 63 V N -4.877 115.039 119.914 0.004 0.000 3.130 63 V HA 0.546 4.666 4.120 0.000 0.000 0.310 63 V C -1.221 174.883 176.094 0.017 0.000 1.158 63 V CA -1.140 61.168 62.300 0.013 0.000 1.029 63 V CB 1.839 33.665 31.823 0.004 0.000 1.057 63 V HN -0.115 nan 8.190 nan 0.000 0.436 64 D N 1.073 121.484 120.400 0.019 0.000 2.399 64 D HA 0.648 5.288 4.640 0.000 0.000 0.241 64 D C 0.481 176.792 176.300 0.017 0.000 1.133 64 D CA 1.860 55.872 54.000 0.020 0.000 0.890 64 D CB 1.053 41.865 40.800 0.019 0.000 1.201 64 D HN 1.447 nan 8.370 nan 0.000 0.432 65 G N -0.778 108.035 108.800 0.021 0.000 2.347 65 G HA2 0.209 4.169 3.960 0.000 0.000 0.321 65 G HA3 0.209 4.169 3.960 0.000 0.000 0.321 65 G C -0.830 174.087 174.900 0.029 0.000 1.412 65 G CA -0.936 44.178 45.100 0.022 0.000 0.990 65 G HN 0.396 nan 8.290 nan 0.000 0.637 66 V N -0.662 119.273 119.914 0.035 0.000 3.287 66 V HA 0.362 4.482 4.120 0.000 0.000 0.306 66 V C 0.975 177.102 176.094 0.054 0.000 1.103 66 V CA -0.326 62.005 62.300 0.051 0.000 1.159 66 V CB 1.361 33.217 31.823 0.055 0.000 1.036 66 V HN 0.837 nan 8.190 nan 0.000 0.487 67 V N 2.494 122.456 119.914 0.081 0.000 2.347 67 V HA 0.293 4.413 4.120 0.000 0.000 0.280 67 V C 0.135 176.296 176.094 0.112 0.000 1.021 67 V CA -0.555 61.783 62.300 0.063 0.000 0.847 67 V CB 0.828 32.698 31.823 0.078 0.000 0.990 67 V HN 0.903 nan 8.190 nan 0.000 0.444 68 E N 3.798 124.047 120.200 0.082 0.000 2.313 68 E HA 0.460 4.810 4.350 0.000 0.000 0.276 68 E C -1.253 175.430 176.600 0.139 0.000 1.031 68 E CA -0.146 56.352 56.400 0.163 0.000 0.857 68 E CB 1.227 31.016 29.700 0.147 0.000 1.040 68 E HN 0.517 nan 8.360 nan 0.000 0.408 69 F N 1.671 121.758 119.950 0.227 0.000 2.508 69 F HA 0.307 4.834 4.527 -0.000 0.000 0.325 69 F C 0.226 176.181 175.800 0.259 0.000 1.090 69 F CA -0.465 57.691 58.000 0.259 0.000 0.945 69 F CB 1.834 40.967 39.000 0.222 0.000 1.156 69 F HN 0.204 nan 8.300 nan 0.000 0.463 70 Q N 2.853 122.940 119.800 0.478 0.000 2.268 70 Q HA 0.184 4.524 4.340 0.000 0.000 0.266 70 Q C -2.038 174.161 176.000 0.333 0.000 1.006 70 Q CA -0.685 55.335 55.803 0.362 0.000 0.824 70 Q CB 2.746 31.730 28.738 0.410 0.000 1.306 70 Q HN 0.571 nan 8.270 nan 0.000 0.424 71 D N 2.267 122.800 120.400 0.222 0.000 2.192 71 D HA 0.354 4.994 4.640 0.000 0.000 0.246 71 D C -0.534 175.841 176.300 0.126 0.000 1.042 71 D CA -0.268 53.832 54.000 0.167 0.000 0.847 71 D CB 0.936 41.799 40.800 0.106 0.000 1.186 71 D HN 0.526 nan 8.370 nan 0.000 0.461 72 R N 2.823 123.403 120.500 0.133 0.000 2.648 72 R HA 0.332 4.672 4.340 0.000 0.000 0.341 72 R C 1.181 177.526 176.300 0.075 0.000 1.154 72 R CA -0.416 55.735 56.100 0.085 0.000 1.228 72 R CB 0.609 30.942 30.300 0.056 0.000 1.311 72 R HN 0.625 nan 8.270 nan 0.000 0.659 73 G N 2.801 111.633 108.800 0.054 0.000 2.700 73 G HA2 -0.465 3.495 3.960 0.000 0.000 0.350 73 G HA3 -0.465 3.495 3.960 0.000 0.000 0.350 73 G C 1.211 176.133 174.900 0.035 0.000 1.250 73 G CA 0.851 45.971 45.100 0.033 0.000 0.978 73 G HN 0.387 nan 8.290 nan 0.000 0.551 74 R N 0.137 120.655 120.500 0.029 0.000 2.174 74 R HA -0.091 4.249 4.340 0.000 0.000 0.253 74 R C 2.723 179.050 176.300 0.046 0.000 1.165 74 R CA 1.741 57.858 56.100 0.028 0.000 0.984 74 R CB -1.106 29.208 30.300 0.023 0.000 0.873 74 R HN 0.599 nan 8.270 nan 0.000 0.456 75 L N -0.782 120.486 121.223 0.074 0.000 1.993 75 L HA 0.028 4.368 4.340 0.000 0.000 0.206 75 L C 1.414 178.395 176.870 0.185 0.000 1.074 75 L CA 1.361 56.282 54.840 0.136 0.000 0.746 75 L CB -0.487 41.655 42.059 0.140 0.000 0.896 75 L HN 0.463 nan 8.230 nan 0.000 0.435 76 G N -0.830 108.090 108.800 0.199 0.000 2.357 76 G HA2 0.033 3.993 3.960 0.000 0.000 0.289 76 G HA3 0.033 3.993 3.960 0.000 0.000 0.289 76 G C -1.365 173.593 174.900 0.097 0.000 1.302 76 G CA -0.967 44.168 45.100 0.059 0.000 0.936 76 G HN 0.116 nan 8.290 nan 0.000 0.513 77 R N -0.750 119.640 120.500 -0.183 0.000 2.474 77 R HA 0.672 5.012 4.340 0.000 0.000 0.295 77 R C -1.443 174.718 176.300 -0.232 0.000 0.980 77 R CA -0.572 55.452 56.100 -0.126 0.000 0.934 77 R CB 1.418 31.433 30.300 -0.474 0.000 1.101 77 R HN 0.452 nan 8.270 nan 0.000 0.469 78 Y N 0.233 120.556 120.300 0.038 0.000 2.425 78 Y HA 0.341 4.891 4.550 0.000 0.000 0.344 78 Y C -0.286 175.466 175.900 -0.246 0.000 0.969 78 Y CA -0.945 57.087 58.100 -0.112 0.000 1.052 78 Y CB 2.210 40.586 38.460 -0.140 0.000 1.215 78 Y HN 0.230 nan 8.280 nan 0.000 0.451 79 V N 4.889 124.603 119.914 -0.333 0.000 2.398 79 V HA 0.402 4.522 4.120 0.000 0.000 0.286 79 V C -0.321 175.434 176.094 -0.565 0.000 1.026 79 V CA -0.585 61.392 62.300 -0.539 0.000 0.868 79 V CB 0.740 32.231 31.823 -0.553 0.000 0.982 79 V HN 0.792 nan 8.190 nan 0.000 0.443 80 H N 3.096 122.068 119.070 -0.164 0.000 2.797 80 H HA 0.694 5.250 4.556 0.000 0.000 0.362 80 H C -1.248 174.017 175.328 -0.106 0.000 1.183 80 H CA -0.813 55.178 56.048 -0.096 0.000 1.197 80 H CB 2.455 32.191 29.762 -0.043 0.000 1.835 80 H HN 0.362 nan 8.280 nan 0.000 0.567 81 V N 2.064 122.014 119.914 0.061 0.000 2.407 81 V HA 0.232 4.352 4.120 0.000 0.000 0.291 81 V C 0.194 176.308 176.094 0.034 0.000 1.018 81 V CA -0.989 61.326 62.300 0.026 0.000 0.842 81 V CB 1.243 33.062 31.823 -0.006 0.000 0.996 81 V HN 0.676 nan 8.190 nan 0.000 0.426 82 R N 5.753 126.271 120.500 0.030 0.000 2.234 82 R HA 0.486 4.826 4.340 0.000 0.000 0.324 82 R C -2.485 173.823 176.300 0.013 0.000 1.054 82 R CA -1.344 54.764 56.100 0.012 0.000 0.912 82 R CB 0.817 31.120 30.300 0.004 0.000 1.030 82 R HN 0.374 nan 8.270 nan 0.000 0.455 83 P HA -0.007 nan 4.420 nan 0.000 0.302 83 P C -0.678 176.628 177.300 0.009 0.000 1.301 83 P CA -0.134 62.971 63.100 0.008 0.000 0.770 83 P CB 0.302 32.004 31.700 0.004 0.000 1.458 84 L N -3.870 117.358 121.223 0.008 0.000 2.469 84 L HA 0.811 5.151 4.340 0.000 0.000 0.256 84 L C -0.340 176.533 176.870 0.006 0.000 1.006 84 L CA -1.240 53.605 54.840 0.008 0.000 0.832 84 L CB 0.506 42.572 42.059 0.012 0.000 1.421 84 L HN 0.395 nan 8.230 nan 0.000 0.410 85 A N 0.000 122.823 122.820 0.006 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.039 52.037 0.004 0.000 0.836 85 A CB 0.000 19.002 19.000 0.003 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486