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 3oi3_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 0.568 123.388 122.820 0.000 0.000 3.095 2 A HA 0.389 4.709 4.320 -0.000 0.000 0.248 2 A C 0.574 178.158 177.584 0.000 0.000 1.369 2 A CA 1.748 53.785 52.037 0.000 0.000 0.843 2 A CB -3.282 15.718 19.000 0.000 0.000 1.064 2 A HN 3.006 nan 8.150 nan 0.000 0.636 3 H N -1.999 117.071 119.070 0.000 0.000 2.508 3 H HA 0.938 5.494 4.556 -0.000 0.000 0.358 3 H C 0.504 175.832 175.328 0.000 0.000 1.212 3 H CA 1.116 57.164 56.048 0.000 0.000 1.356 3 H CB 0.509 30.271 29.762 0.000 0.000 1.525 3 H HN 1.775 nan 8.280 nan 0.000 0.578 4 K N -0.595 119.805 120.400 0.000 0.000 4.224 4 K HA 0.921 5.241 4.320 -0.000 0.000 0.287 4 K C 0.566 177.166 176.600 0.000 0.000 1.001 4 K CA 0.850 57.137 56.287 0.000 0.000 1.773 4 K CB -0.560 31.940 32.500 0.000 0.000 3.230 4 K HN 1.850 nan 8.250 nan 0.000 0.889 5 K N 0.169 120.569 120.400 0.000 0.000 2.222 5 K HA 0.519 4.839 4.320 -0.000 0.000 0.369 5 K C 0.079 176.679 176.600 0.000 0.000 1.625 5 K CA -0.024 56.263 56.287 0.000 0.000 1.097 5 K CB 0.121 32.621 32.500 0.000 0.000 1.406 5 K HN 1.513 nan 8.250 nan 0.000 0.474 6 G N -0.312 108.488 108.800 0.000 0.000 2.651 6 G HA2 0.861 4.821 3.960 -0.000 0.000 0.260 6 G HA3 0.861 4.821 3.960 -0.000 0.000 0.260 6 G C 0.284 175.184 174.900 0.000 0.000 1.216 6 G CA 0.202 45.303 45.100 0.000 0.000 0.913 6 G HN 1.971 nan 8.290 nan 0.000 0.535 7 L N -0.612 120.611 121.223 0.000 0.000 2.409 7 L HA 0.829 5.169 4.340 -0.000 0.000 0.272 7 L C 0.937 177.807 176.870 0.000 0.000 0.980 7 L CA -0.366 54.474 54.840 0.000 0.000 0.826 7 L CB 1.652 43.712 42.059 0.000 0.000 1.268 7 L HN 1.158 nan 8.230 nan 0.000 0.407 8 G N 1.166 109.966 108.800 0.000 0.000 3.471 8 G HA2 0.459 4.419 3.960 -0.000 0.000 0.254 8 G HA3 0.459 4.419 3.960 -0.000 0.000 0.254 8 G C 1.057 175.957 174.900 0.000 0.000 1.199 8 G CA 0.837 45.937 45.100 0.000 0.000 1.683 8 G HN 1.705 nan 8.290 nan 0.000 0.625 9 S N 0.165 115.865 115.700 0.000 0.000 2.711 9 S HA 0.046 4.516 4.470 -0.000 0.000 0.237 9 S C 1.357 175.957 174.600 0.000 0.000 0.971 9 S CA 0.492 58.692 58.200 0.000 0.000 0.964 9 S CB -0.402 62.798 63.200 0.000 0.000 0.775 9 S HN 0.268 nan 8.310 nan 0.000 0.540 10 T N 1.440 115.994 114.554 0.000 0.000 2.961 10 T HA 0.262 4.612 4.350 -0.000 0.000 0.270 10 T C 0.657 175.358 174.700 0.000 0.000 0.926 10 T CA -0.286 61.814 62.100 0.000 0.000 1.112 10 T CB 0.278 69.146 68.868 0.000 0.000 0.926 10 T HN 0.417 nan 8.240 nan 0.000 0.612 11 R N 2.278 122.779 120.500 0.000 0.000 2.555 11 R HA 0.212 4.552 4.340 -0.000 0.000 0.272 11 R C 0.515 176.815 176.300 0.000 0.000 1.089 11 R CA -0.050 56.050 56.100 0.000 0.000 1.126 11 R CB 0.035 30.335 30.300 0.000 0.000 1.250 11 R HN 0.289 nan 8.270 nan 0.000 0.551 12 N N -1.369 117.331 118.700 0.000 0.000 2.286 12 N HA 0.116 4.856 4.740 -0.000 0.000 0.245 12 N C 0.142 175.652 175.510 0.000 0.000 1.363 12 N CA 0.019 53.069 53.050 0.000 0.000 0.822 12 N CB 1.145 39.632 38.487 0.000 0.000 1.345 12 N HN 0.230 nan 8.380 nan 0.000 0.494 13 G N 0.275 109.075 108.800 0.000 0.000 2.421 13 G HA2 0.276 4.236 3.960 -0.000 0.000 0.238 13 G HA3 0.276 4.236 3.960 -0.000 0.000 0.238 13 G C -0.387 174.513 174.900 0.001 0.000 1.544 13 G CA -0.069 45.032 45.100 0.001 0.000 1.044 13 G HN 0.400 nan 8.290 nan 0.000 0.537 14 R N -2.161 118.339 120.500 0.001 0.000 0.930 14 R HA -0.032 4.308 4.340 -0.000 0.000 0.432 14 R C -1.585 174.716 176.300 0.001 0.000 1.364 14 R CA 0.779 56.879 56.100 0.001 0.000 1.105 14 R CB -0.672 29.628 30.300 0.001 0.000 3.282 14 R HN 0.949 nan 8.270 nan 0.000 0.518 15 D N -0.228 120.173 120.400 0.001 0.000 3.020 15 D HA 0.228 4.868 4.640 -0.000 0.000 0.268 15 D C -1.418 174.883 176.300 0.001 0.000 1.078 15 D CA -0.007 53.993 54.000 0.001 0.000 0.725 15 D CB 1.208 42.009 40.800 0.001 0.000 1.639 15 D HN 0.355 nan 8.370 nan 0.000 0.455 16 S N 0.386 116.086 115.700 0.002 0.000 2.713 16 S HA 0.504 4.974 4.470 -0.000 0.000 0.283 16 S C -0.525 174.077 174.600 0.002 0.000 1.161 16 S CA -0.957 57.244 58.200 0.002 0.000 0.999 16 S CB 1.209 64.411 63.200 0.002 0.000 1.039 16 S HN 0.431 nan 8.310 nan 0.000 0.548 17 Q N 0.728 120.529 119.800 0.002 0.000 2.352 17 Q HA 0.509 4.848 4.340 -0.000 0.000 0.260 17 Q C -0.249 175.753 176.000 0.003 0.000 0.976 17 Q CA -0.645 55.159 55.803 0.002 0.000 0.881 17 Q CB 0.334 29.073 28.738 0.002 0.000 1.235 17 Q HN 0.640 nan 8.270 nan 0.000 0.419 18 A N 3.227 126.049 122.820 0.003 0.000 2.566 18 A HA -0.020 4.300 4.320 -0.000 0.000 0.245 18 A C 0.371 177.957 177.584 0.004 0.000 1.056 18 A CA -0.194 51.846 52.037 0.004 0.000 0.757 18 A CB 0.124 19.127 19.000 0.005 0.000 0.979 18 A HN 0.652 nan 8.150 nan 0.000 0.508 19 K N 2.086 122.489 120.400 0.005 0.000 2.417 19 K HA 0.040 4.360 4.320 -0.000 0.000 0.196 19 K C 0.119 176.722 176.600 0.005 0.000 1.023 19 K CA -0.082 56.208 56.287 0.005 0.000 1.122 19 K CB 0.008 32.512 32.500 0.006 0.000 0.850 19 K HN 0.738 nan 8.250 nan 0.000 0.521 20 R N 0.569 121.072 120.500 0.005 0.000 3.188 20 R HA -0.192 4.148 4.340 -0.000 0.000 0.247 20 R C -0.025 176.276 176.300 0.002 0.000 0.918 20 R CA 0.404 56.507 56.100 0.005 0.000 0.629 20 R CB -3.007 27.295 30.300 0.003 0.000 1.087 20 R HN 0.232 nan 8.270 nan 0.000 0.462 21 L N -0.245 120.981 121.223 0.005 0.000 2.569 21 L HA 0.751 5.091 4.340 -0.000 0.000 0.247 21 L C 1.437 178.304 176.870 -0.005 0.000 1.135 21 L CA 0.227 55.069 54.840 0.002 0.000 0.812 21 L CB 0.794 42.858 42.059 0.009 0.000 1.431 21 L HN 0.602 nan 8.230 nan 0.000 0.499 22 G N -1.242 107.549 108.800 -0.016 0.000 2.541 22 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.686 22 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.686 22 G C -0.970 173.851 174.900 -0.133 0.000 1.286 22 G CA -0.853 44.222 45.100 -0.042 0.000 0.894 22 G HN 0.450 nan 8.290 nan 0.000 0.575 23 V N 1.111 120.891 119.914 -0.224 0.000 2.681 23 V HA 0.116 4.236 4.120 -0.000 0.000 0.306 23 V C 1.324 177.171 176.094 -0.412 0.000 1.077 23 V CA 1.126 63.194 62.300 -0.387 0.000 1.224 23 V CB 0.951 32.481 31.823 -0.488 0.000 0.879 23 V HN 0.782 nan 8.190 nan 0.000 0.494 24 K N 3.109 123.291 120.400 -0.363 0.000 2.399 24 K HA 0.285 4.605 4.320 -0.000 0.000 0.196 24 K C 0.497 176.914 176.600 -0.305 0.000 1.103 24 K CA 0.243 56.367 56.287 -0.272 0.000 0.986 24 K CB 0.636 33.060 32.500 -0.127 0.000 0.952 24 K HN 0.519 nan 8.250 nan 0.000 0.541 25 R N 0.010 120.301 120.500 -0.348 0.000 2.744 25 R HA 0.409 4.749 4.340 -0.000 0.000 0.279 25 R C -0.780 175.388 176.300 -0.220 0.000 0.977 25 R CA -0.677 55.304 56.100 -0.198 0.000 0.906 25 R CB 1.127 31.398 30.300 -0.049 0.000 1.197 25 R HN -0.101 nan 8.270 nan 0.000 0.463 26 Y N -0.017 120.373 120.300 0.150 0.000 2.602 26 Y HA 0.248 4.798 4.550 -0.000 0.000 0.330 26 Y C 0.880 176.969 175.900 0.315 0.000 1.114 26 Y CA -0.866 57.351 58.100 0.195 0.000 1.182 26 Y CB 0.996 39.462 38.460 0.009 0.000 1.305 26 Y HN 0.507 nan 8.280 nan 0.000 0.502 27 E N 0.472 121.000 120.200 0.546 0.000 2.568 27 E HA 0.155 4.505 4.350 -0.000 0.000 0.262 27 E C 0.781 177.544 176.600 0.271 0.000 0.961 27 E CA 1.348 58.053 56.400 0.509 0.000 0.945 27 E CB -0.009 29.931 29.700 0.400 0.000 0.924 27 E HN 0.884 nan 8.360 nan 0.000 0.467 28 G N 3.368 112.294 108.800 0.210 0.000 2.148 28 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 28 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 28 G C 0.023 174.991 174.900 0.115 0.000 0.981 28 G CA 0.389 45.570 45.100 0.134 0.000 0.670 28 G HN 0.567 nan 8.290 nan 0.000 0.528 29 Q N -0.040 119.840 119.800 0.133 0.000 2.257 29 Q HA 0.528 4.868 4.340 -0.000 0.000 0.255 29 Q C 0.569 176.615 176.000 0.077 0.000 0.920 29 Q CA -0.732 55.135 55.803 0.107 0.000 0.927 29 Q CB 2.045 30.861 28.738 0.130 0.000 1.229 29 Q HN 0.223 nan 8.270 nan 0.000 0.433 30 V N 3.871 123.821 119.914 0.059 0.000 2.540 30 V HA 0.133 4.253 4.120 -0.000 0.000 0.297 30 V C 0.246 176.364 176.094 0.041 0.000 1.024 30 V CA -0.073 62.254 62.300 0.045 0.000 1.105 30 V CB 0.111 31.956 31.823 0.037 0.000 0.938 30 V HN 0.563 nan 8.190 nan 0.000 0.482 31 V N 3.691 123.626 119.914 0.035 0.000 3.007 31 V HA 0.711 4.831 4.120 -0.000 0.000 0.311 31 V C -0.381 175.730 176.094 0.028 0.000 1.120 31 V CA -1.236 61.082 62.300 0.031 0.000 0.980 31 V CB 2.293 34.133 31.823 0.029 0.000 1.033 31 V HN 0.818 nan 8.190 nan 0.000 0.429 32 R N 2.541 123.058 120.500 0.029 0.000 2.500 32 R HA 0.736 5.076 4.340 -0.000 0.000 0.277 32 R C 0.250 176.574 176.300 0.040 0.000 1.026 32 R CA -0.093 56.025 56.100 0.029 0.000 1.058 32 R CB 1.633 31.948 30.300 0.025 0.000 1.078 32 R HN 1.136 nan 8.270 nan 0.000 0.509 33 A N 1.337 124.181 122.820 0.040 0.000 2.537 33 A HA 0.348 4.668 4.320 -0.000 0.000 0.260 33 A C 1.195 178.826 177.584 0.078 0.000 1.082 33 A CA 1.105 53.176 52.037 0.057 0.000 0.765 33 A CB -0.641 18.388 19.000 0.047 0.000 1.019 33 A HN 0.965 nan 8.150 nan 0.000 0.507 34 G N 2.545 111.424 108.800 0.132 0.000 2.697 34 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.200 34 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.200 34 G C 0.150 175.117 174.900 0.112 0.000 1.106 34 G CA -0.171 45.005 45.100 0.127 0.000 0.748 34 G HN 0.898 nan 8.290 nan 0.000 0.503 35 N N 2.936 121.681 118.700 0.074 0.000 2.292 35 N HA 0.105 4.845 4.740 -0.000 0.000 0.258 35 N C 0.669 176.229 175.510 0.085 0.000 1.261 35 N CA 0.744 53.823 53.050 0.050 0.000 0.845 35 N CB 1.275 39.781 38.487 0.033 0.000 1.064 35 N HN 0.665 nan 8.380 nan 0.000 0.471 36 I N 1.632 122.231 120.570 0.049 0.000 2.696 36 I HA -0.047 4.123 4.170 -0.000 0.000 0.284 36 I C 0.435 176.570 176.117 0.030 0.000 1.129 36 I CA 0.104 61.452 61.300 0.079 0.000 1.410 36 I CB 0.590 38.603 38.000 0.022 0.000 1.399 36 I HN 0.552 nan 8.210 nan 0.000 0.579 37 L N 6.394 127.628 121.223 0.019 0.000 2.575 37 L HA 0.289 4.629 4.340 -0.000 0.000 0.228 37 L C -0.281 176.516 176.870 -0.121 0.000 1.075 37 L CA 0.184 54.986 54.840 -0.065 0.000 0.867 37 L CB 0.386 42.387 42.059 -0.098 0.000 1.097 37 L HN 0.501 nan 8.230 nan 0.000 0.485 38 V N 0.349 120.215 119.914 -0.079 0.000 2.775 38 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 38 V C -1.019 175.052 176.094 -0.039 0.000 1.226 38 V CA -0.835 61.393 62.300 -0.120 0.000 0.934 38 V CB 2.070 33.788 31.823 -0.175 0.000 1.056 38 V HN 0.031 nan 8.190 nan 0.000 0.436 39 R N 4.319 124.794 120.500 -0.041 0.000 2.294 39 R HA 0.688 5.028 4.340 -0.000 0.000 0.319 39 R C -0.420 175.892 176.300 0.019 0.000 0.984 39 R CA -0.347 55.756 56.100 0.005 0.000 0.861 39 R CB 1.945 32.242 30.300 -0.005 0.000 1.104 39 R HN 0.987 nan 8.270 nan 0.000 0.451 40 Q N 1.288 121.122 119.800 0.058 0.000 2.418 40 Q HA 0.430 4.770 4.340 -0.000 0.000 0.282 40 Q C -0.345 175.663 176.000 0.012 0.000 1.044 40 Q CA -0.976 54.858 55.803 0.051 0.000 0.813 40 Q CB 1.556 30.351 28.738 0.095 0.000 1.428 40 Q HN 0.170 nan 8.270 nan 0.000 0.402 41 R N 1.491 121.962 120.500 -0.048 0.000 2.092 41 R HA 0.112 4.452 4.340 -0.000 0.000 0.226 41 R C 1.334 177.415 176.300 -0.365 0.000 1.140 41 R CA 1.990 58.015 56.100 -0.125 0.000 0.910 41 R CB -1.095 29.145 30.300 -0.101 0.000 0.822 41 R HN 0.715 nan 8.270 nan 0.000 0.433 42 G N -1.508 107.043 108.800 -0.414 0.000 2.882 42 G HA2 0.113 4.073 3.960 -0.000 0.000 0.164 42 G HA3 0.113 4.073 3.960 -0.000 0.000 0.164 42 G C 0.027 174.575 174.900 -0.586 0.000 1.429 42 G CA 0.146 44.770 45.100 -0.793 0.000 1.059 42 G HN 0.296 nan 8.290 nan 0.000 0.581 43 T N -0.046 114.343 114.554 -0.275 0.000 3.244 43 T HA 0.147 4.497 4.350 -0.000 0.000 0.254 43 T C 2.038 176.726 174.700 -0.020 0.000 1.024 43 T CA -0.053 62.068 62.100 0.034 0.000 0.920 43 T CB -0.504 68.453 68.868 0.148 0.000 1.042 43 T HN 0.411 nan 8.240 nan 0.000 0.572 44 R N 0.048 120.523 120.500 -0.041 0.000 2.265 44 R HA -0.156 4.184 4.340 -0.000 0.000 0.268 44 R C -0.402 175.791 176.300 -0.179 0.000 1.178 44 R CA 1.360 57.429 56.100 -0.053 0.000 1.005 44 R CB -0.257 30.094 30.300 0.085 0.000 0.891 44 R HN 0.379 nan 8.270 nan 0.000 0.472 45 F N 0.130 120.043 119.950 -0.062 0.000 2.539 45 F HA 0.333 4.860 4.527 -0.000 0.000 0.318 45 F C -0.082 175.604 175.800 -0.191 0.000 1.135 45 F CA -1.036 56.899 58.000 -0.109 0.000 0.915 45 F CB 1.577 40.552 39.000 -0.041 0.000 1.176 45 F HN -0.349 nan 8.300 nan 0.000 0.440 46 K N 4.033 124.260 120.400 -0.289 0.000 2.098 46 K HA 0.478 4.798 4.320 -0.000 0.000 0.258 46 K C -2.845 173.552 176.600 -0.338 0.000 0.973 46 K CA -1.829 54.227 56.287 -0.385 0.000 0.898 46 K CB 1.355 33.422 32.500 -0.721 0.000 1.057 46 K HN 0.205 nan 8.250 nan 0.000 0.447 47 P HA 0.112 nan 4.420 nan 0.000 0.285 47 P C -0.318 176.942 177.300 -0.066 0.000 1.259 47 P CA -0.104 62.901 63.100 -0.158 0.000 0.794 47 P CB 1.339 32.951 31.700 -0.148 0.000 0.940 48 G N 3.080 111.766 108.800 -0.190 0.000 3.099 48 G HA2 0.295 4.255 3.960 -0.000 0.000 0.151 48 G HA3 0.295 4.255 3.960 -0.000 0.000 0.151 48 G C -0.655 174.291 174.900 0.077 0.000 1.265 48 G CA -0.854 44.197 45.100 -0.083 0.000 0.981 48 G HN 0.393 nan 8.290 nan 0.000 0.601 49 K N 1.663 122.269 120.400 0.344 0.000 2.473 49 K HA -0.016 4.304 4.320 -0.000 0.000 0.277 49 K C -0.371 176.254 176.600 0.043 0.000 1.052 49 K CA 0.481 56.856 56.287 0.147 0.000 1.114 49 K CB 0.002 32.574 32.500 0.120 0.000 0.869 49 K HN 0.470 nan 8.250 nan 0.000 0.481 50 N N -0.267 118.423 118.700 -0.017 0.000 2.747 50 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 50 N C -1.208 174.221 175.510 -0.136 0.000 1.107 50 N CA 0.800 53.814 53.050 -0.061 0.000 0.707 50 N CB -1.163 37.306 38.487 -0.029 0.000 1.054 50 N HN 0.296 nan 8.380 nan 0.000 0.555 51 V N -0.336 119.461 119.914 -0.194 0.000 2.525 51 V HA 0.719 4.839 4.120 -0.000 0.000 0.299 51 V C 0.986 176.811 176.094 -0.448 0.000 1.034 51 V CA -0.398 61.703 62.300 -0.332 0.000 0.863 51 V CB 1.920 33.589 31.823 -0.257 0.000 0.999 51 V HN 0.311 nan 8.190 nan 0.000 0.423 52 G N 3.647 111.907 108.800 -0.899 0.000 2.532 52 G HA2 0.810 4.770 3.960 -0.000 0.000 0.291 52 G HA3 0.810 4.770 3.960 -0.000 0.000 0.291 52 G C -0.655 173.870 174.900 -0.625 0.000 1.349 52 G CA -0.632 43.951 45.100 -0.862 0.000 1.038 52 G HN 0.839 nan 8.290 nan 0.000 0.518 53 M N -0.028 119.522 119.600 -0.083 0.000 2.307 53 M HA 0.530 5.010 4.480 -0.000 0.000 0.279 53 M C -0.487 175.933 176.300 0.201 0.000 1.080 53 M CA -0.567 54.828 55.300 0.159 0.000 0.964 53 M CB 1.423 34.028 32.600 0.009 0.000 1.825 53 M HN 0.842 nan 8.290 nan 0.000 0.489 54 G N 2.766 111.696 108.800 0.217 0.000 2.535 54 G HA2 0.461 4.421 3.960 -0.000 0.000 0.303 54 G HA3 0.461 4.421 3.960 -0.000 0.000 0.303 54 G C 0.173 175.036 174.900 -0.062 0.000 1.237 54 G CA -0.885 44.247 45.100 0.053 0.000 0.986 54 G HN 0.999 nan 8.290 nan 0.000 0.494 55 R N -0.123 120.331 120.500 -0.077 0.000 2.208 55 R HA -0.185 4.155 4.340 -0.000 0.000 0.262 55 R C 1.037 177.270 176.300 -0.112 0.000 1.166 55 R CA 1.916 57.952 56.100 -0.107 0.000 0.987 55 R CB -0.191 30.077 30.300 -0.054 0.000 0.887 55 R HN 0.646 nan 8.270 nan 0.000 0.459 56 D N -0.554 119.844 120.400 -0.004 0.000 2.587 56 D HA -0.005 4.635 4.640 -0.000 0.000 0.233 56 D C -0.309 176.179 176.300 0.314 0.000 1.213 56 D CA -0.536 53.560 54.000 0.159 0.000 0.827 56 D CB -0.365 40.502 40.800 0.111 0.000 1.006 56 D HN 0.247 nan 8.370 nan 0.000 0.490 57 F N -0.685 119.284 119.950 0.031 0.000 3.006 57 F HA -0.234 4.293 4.527 -0.000 0.000 0.289 57 F C 0.199 176.028 175.800 0.048 0.000 0.772 57 F CA 0.785 58.805 58.000 0.034 0.000 1.162 57 F CB -2.409 36.605 39.000 0.025 0.000 1.382 57 F HN -0.037 nan 8.300 nan 0.000 0.406 58 T N 2.943 117.605 114.554 0.179 0.000 2.749 58 T HA 0.568 4.918 4.350 -0.000 0.000 0.295 58 T C 0.449 175.286 174.700 0.229 0.000 0.936 58 T CA -0.420 61.776 62.100 0.159 0.000 1.060 58 T CB 0.798 69.724 68.868 0.096 0.000 0.904 58 T HN 0.091 nan 8.240 nan 0.000 0.500 59 L N 5.277 126.596 121.223 0.159 0.000 2.350 59 L HA 0.688 5.028 4.340 -0.000 0.000 0.275 59 L C -0.286 176.704 176.870 0.200 0.000 1.099 59 L CA -0.777 54.124 54.840 0.102 0.000 0.808 59 L CB 0.421 42.460 42.059 -0.033 0.000 1.149 59 L HN 0.684 nan 8.230 nan 0.000 0.442 60 F N 0.177 120.092 119.950 -0.060 0.000 2.631 60 F HA 0.796 5.323 4.527 0.000 0.000 0.308 60 F C -0.055 175.716 175.800 -0.048 0.000 1.097 60 F CA -1.343 56.624 58.000 -0.055 0.000 0.952 60 F CB 0.950 39.925 39.000 -0.040 0.000 1.307 60 F HN 0.499 nan 8.300 nan 0.000 0.450 61 A N 2.080 124.946 122.820 0.077 0.000 2.555 61 A HA 0.333 4.653 4.320 -0.000 0.000 0.233 61 A C 0.199 177.797 177.584 0.022 0.000 1.060 61 A CA 0.076 52.120 52.037 0.011 0.000 0.759 61 A CB 0.168 19.198 19.000 0.050 0.000 0.995 61 A HN 1.022 nan 8.150 nan 0.000 0.506 62 L N 1.394 122.590 121.223 -0.046 0.000 2.717 62 L HA 0.209 4.549 4.340 -0.000 0.000 0.239 62 L C 0.187 177.067 176.870 0.016 0.000 1.086 62 L CA 0.405 55.233 54.840 -0.020 0.000 0.897 62 L CB 0.727 42.724 42.059 -0.103 0.000 1.214 62 L HN 0.748 nan 8.230 nan 0.000 0.508 63 V N -4.841 115.076 119.914 0.005 0.000 3.160 63 V HA 0.556 4.676 4.120 -0.000 0.000 0.310 63 V C -1.235 174.869 176.094 0.017 0.000 1.181 63 V CA -1.107 61.201 62.300 0.013 0.000 1.047 63 V CB 1.853 33.679 31.823 0.005 0.000 1.068 63 V HN -0.112 nan 8.190 nan 0.000 0.441 64 D N 0.995 121.406 120.400 0.019 0.000 2.372 64 D HA 0.660 5.300 4.640 -0.000 0.000 0.243 64 D C 0.464 176.775 176.300 0.017 0.000 1.121 64 D CA 1.809 55.821 54.000 0.020 0.000 0.898 64 D CB 1.068 41.879 40.800 0.019 0.000 1.202 64 D HN 1.439 nan 8.370 nan 0.000 0.428 65 G N -0.764 108.048 108.800 0.021 0.000 2.353 65 G HA2 0.215 4.175 3.960 -0.000 0.000 0.308 65 G HA3 0.215 4.175 3.960 -0.000 0.000 0.308 65 G C -0.845 174.072 174.900 0.029 0.000 1.418 65 G CA -0.934 44.179 45.100 0.022 0.000 0.966 65 G HN 0.395 nan 8.290 nan 0.000 0.638 66 V N -0.654 119.281 119.914 0.035 0.000 3.287 66 V HA 0.358 4.478 4.120 -0.000 0.000 0.306 66 V C 0.985 177.112 176.094 0.054 0.000 1.103 66 V CA -0.338 61.992 62.300 0.051 0.000 1.159 66 V CB 1.328 33.184 31.823 0.055 0.000 1.036 66 V HN 0.823 nan 8.190 nan 0.000 0.487 67 V N 2.583 122.545 119.914 0.080 0.000 2.350 67 V HA 0.300 4.420 4.120 -0.000 0.000 0.276 67 V C 0.130 176.290 176.094 0.110 0.000 1.028 67 V CA -0.546 61.791 62.300 0.062 0.000 0.860 67 V CB 0.902 32.773 31.823 0.079 0.000 0.990 67 V HN 0.909 nan 8.190 nan 0.000 0.453 68 E N 3.736 123.985 120.200 0.082 0.000 2.283 68 E HA 0.483 4.833 4.350 -0.000 0.000 0.278 68 E C -1.291 175.389 176.600 0.133 0.000 1.027 68 E CA -0.222 56.278 56.400 0.167 0.000 0.843 68 E CB 1.365 31.164 29.700 0.165 0.000 1.062 68 E HN 0.515 nan 8.360 nan 0.000 0.401 69 F N 1.649 121.736 119.950 0.228 0.000 2.508 69 F HA 0.312 4.839 4.527 -0.000 0.000 0.325 69 F C 0.239 176.195 175.800 0.261 0.000 1.090 69 F CA -0.452 57.702 58.000 0.256 0.000 0.945 69 F CB 1.819 40.951 39.000 0.220 0.000 1.156 69 F HN 0.202 nan 8.300 nan 0.000 0.463 70 Q N 2.734 122.814 119.800 0.467 0.000 2.268 70 Q HA 0.192 4.532 4.340 -0.000 0.000 0.266 70 Q C -2.038 174.158 176.000 0.326 0.000 1.006 70 Q CA -0.712 55.306 55.803 0.358 0.000 0.824 70 Q CB 2.797 31.784 28.738 0.415 0.000 1.306 70 Q HN 0.563 nan 8.270 nan 0.000 0.424 71 D N 2.269 122.800 120.400 0.218 0.000 2.278 71 D HA 0.342 4.982 4.640 -0.000 0.000 0.245 71 D C -0.552 175.822 176.300 0.124 0.000 1.052 71 D CA -0.278 53.822 54.000 0.165 0.000 0.834 71 D CB 0.939 41.803 40.800 0.106 0.000 1.194 71 D HN 0.525 nan 8.370 nan 0.000 0.481 72 R N 2.866 123.445 120.500 0.132 0.000 2.711 72 R HA 0.341 4.681 4.340 -0.000 0.000 0.350 72 R C 1.195 177.539 176.300 0.073 0.000 1.146 72 R CA -0.436 55.715 56.100 0.085 0.000 1.190 72 R CB 0.636 30.971 30.300 0.058 0.000 1.312 72 R HN 0.618 nan 8.270 nan 0.000 0.635 73 G N 2.788 111.620 108.800 0.053 0.000 2.698 73 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.346 73 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.346 73 G C 1.189 176.110 174.900 0.035 0.000 1.287 73 G CA 0.794 45.913 45.100 0.033 0.000 0.990 73 G HN 0.387 nan 8.290 nan 0.000 0.545 74 R N 0.084 120.601 120.500 0.028 0.000 2.174 74 R HA -0.102 4.238 4.340 -0.000 0.000 0.253 74 R C 2.700 179.027 176.300 0.045 0.000 1.165 74 R CA 1.762 57.879 56.100 0.027 0.000 0.984 74 R CB -1.080 29.233 30.300 0.023 0.000 0.873 74 R HN 0.597 nan 8.270 nan 0.000 0.456 75 L N -0.861 120.406 121.223 0.073 0.000 2.034 75 L HA 0.052 4.392 4.340 -0.000 0.000 0.203 75 L C 1.403 178.384 176.870 0.184 0.000 1.074 75 L CA 1.301 56.221 54.840 0.133 0.000 0.748 75 L CB -0.462 41.680 42.059 0.137 0.000 0.905 75 L HN 0.456 nan 8.230 nan 0.000 0.439 76 G N -0.736 108.184 108.800 0.199 0.000 2.357 76 G HA2 0.040 4.000 3.960 -0.000 0.000 0.289 76 G HA3 0.040 4.000 3.960 -0.000 0.000 0.289 76 G C -1.382 173.584 174.900 0.111 0.000 1.302 76 G CA -0.973 44.168 45.100 0.068 0.000 0.936 76 G HN 0.116 nan 8.290 nan 0.000 0.513 77 R N -0.749 119.656 120.500 -0.158 0.000 2.474 77 R HA 0.687 5.027 4.340 -0.000 0.000 0.295 77 R C -1.454 174.728 176.300 -0.196 0.000 0.980 77 R CA -0.588 55.454 56.100 -0.096 0.000 0.934 77 R CB 1.457 31.506 30.300 -0.418 0.000 1.101 77 R HN 0.455 nan 8.270 nan 0.000 0.469 78 Y N 0.151 120.474 120.300 0.039 0.000 2.442 78 Y HA 0.364 4.914 4.550 0.000 0.000 0.344 78 Y C -0.350 175.400 175.900 -0.250 0.000 0.976 78 Y CA -0.960 57.070 58.100 -0.118 0.000 1.040 78 Y CB 2.287 40.639 38.460 -0.181 0.000 1.228 78 Y HN 0.229 nan 8.280 nan 0.000 0.451 79 V N 4.714 124.431 119.914 -0.329 0.000 2.417 79 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 79 V C -0.385 175.378 176.094 -0.552 0.000 1.024 79 V CA -0.607 61.368 62.300 -0.541 0.000 0.861 79 V CB 0.862 32.359 31.823 -0.544 0.000 0.985 79 V HN 0.791 nan 8.190 nan 0.000 0.436 80 H N 3.079 122.051 119.070 -0.163 0.000 2.797 80 H HA 0.704 5.260 4.556 0.000 0.000 0.362 80 H C -1.216 174.050 175.328 -0.104 0.000 1.183 80 H CA -0.783 55.210 56.048 -0.092 0.000 1.197 80 H CB 2.470 32.206 29.762 -0.042 0.000 1.835 80 H HN 0.363 nan 8.280 nan 0.000 0.567 81 V N 2.038 121.990 119.914 0.063 0.000 2.407 81 V HA 0.240 4.360 4.120 -0.000 0.000 0.291 81 V C 0.148 176.263 176.094 0.035 0.000 1.018 81 V CA -0.987 61.330 62.300 0.027 0.000 0.842 81 V CB 1.345 33.165 31.823 -0.005 0.000 0.996 81 V HN 0.676 nan 8.190 nan 0.000 0.426 82 R N 5.713 126.232 120.500 0.031 0.000 2.234 82 R HA 0.513 4.853 4.340 -0.000 0.000 0.324 82 R C -2.518 173.790 176.300 0.013 0.000 1.054 82 R CA -1.403 54.705 56.100 0.013 0.000 0.912 82 R CB 0.943 31.246 30.300 0.005 0.000 1.030 82 R HN 0.372 nan 8.270 nan 0.000 0.455 83 P HA 0.001 nan 4.420 nan 0.000 0.302 83 P C -0.677 176.629 177.300 0.009 0.000 1.301 83 P CA -0.139 62.966 63.100 0.008 0.000 0.770 83 P CB 0.300 32.002 31.700 0.004 0.000 1.458 84 L N -3.915 117.313 121.223 0.008 0.000 2.469 84 L HA 0.807 5.147 4.340 -0.000 0.000 0.256 84 L C -0.355 176.518 176.870 0.006 0.000 1.006 84 L CA -1.243 53.602 54.840 0.008 0.000 0.832 84 L CB 0.487 42.553 42.059 0.011 0.000 1.421 84 L HN 0.392 nan 8.230 nan 0.000 0.410 85 A N 0.000 122.823 122.820 0.005 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 19.001 19.000 0.002 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486