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 3n84_1_C DATA FIRST_RESID 55 DATA SEQUENCE MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND DATA SEQUENCE VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDIEQV DATA SEQUENCE PQQPTYVQA 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 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.249 176.300 -0.084 0.000 1.140 55 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 55 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 56 K N 1.887 122.219 120.400 -0.114 0.000 2.375 56 K HA 0.835 5.156 4.320 0.001 0.000 0.249 56 K C -2.465 173.997 176.600 -0.231 0.000 0.942 56 K CA -1.705 54.504 56.287 -0.131 0.000 0.806 56 K CB 1.587 34.035 32.500 -0.087 0.000 1.227 56 K HN 0.483 nan 8.250 nan 0.000 0.430 57 P HA 0.141 nan 4.420 nan 0.000 0.274 57 P C -0.850 176.231 177.300 -0.366 0.000 1.237 57 P CA -0.306 62.592 63.100 -0.336 0.000 0.793 57 P CB 0.541 32.099 31.700 -0.238 0.000 0.977 58 H N 1.772 120.631 119.070 -0.351 0.000 2.732 58 H HA 0.095 4.652 4.556 0.001 0.000 0.351 58 H C -1.254 173.795 175.328 -0.465 0.000 1.090 58 H CA -1.283 54.446 56.048 -0.532 0.000 1.431 58 H CB 0.307 29.366 29.762 -1.173 0.000 1.447 58 H HN 0.371 nan 8.280 nan 0.000 0.582 59 P HA 0.009 nan 4.420 nan 0.000 0.257 59 P C 0.739 178.080 177.300 0.068 0.000 1.281 59 P CA 0.424 63.489 63.100 -0.057 0.000 0.826 59 P CB 0.169 31.901 31.700 0.052 0.000 1.237 60 W N -2.344 119.003 121.300 0.077 0.000 2.998 60 W HA 0.358 5.019 4.660 0.001 0.000 0.336 60 W C -0.561 176.117 176.519 0.264 0.000 1.112 60 W CA -0.575 56.801 57.345 0.052 0.000 1.682 60 W CB -0.558 28.761 29.460 -0.235 0.000 1.065 60 W HN -0.241 nan 8.180 nan 0.000 0.570 61 F N 1.943 121.972 119.950 0.131 0.000 2.391 61 F HA 0.369 4.897 4.527 0.001 0.000 0.359 61 F C -0.104 175.749 175.800 0.088 0.000 1.122 61 F CA -0.950 57.158 58.000 0.180 0.000 1.120 61 F CB 0.574 39.493 39.000 -0.134 0.000 1.142 61 F HN -0.279 nan 8.300 nan 0.000 0.483 62 F N 3.578 123.255 119.950 -0.456 0.000 2.678 62 F HA 0.386 4.914 4.527 0.001 0.000 0.305 62 F C 1.309 176.940 175.800 -0.281 0.000 1.090 62 F CA 0.394 58.243 58.000 -0.251 0.000 1.272 62 F CB -0.063 38.849 39.000 -0.146 0.000 1.060 62 F HN 0.749 nan 8.300 nan 0.000 0.576 63 G N 0.890 109.430 108.800 -0.434 0.000 2.553 63 G HA2 -0.336 3.624 3.960 0.001 0.000 0.242 63 G HA3 -0.336 3.624 3.960 0.001 0.000 0.242 63 G C 0.023 174.917 174.900 -0.010 0.000 1.277 63 G CA -0.449 44.594 45.100 -0.094 0.000 0.910 63 G HN 0.203 nan 8.290 nan 0.000 0.576 64 K N 1.201 121.630 120.400 0.049 0.000 2.222 64 K HA 0.468 4.789 4.320 0.001 0.000 0.243 64 K C 0.698 177.320 176.600 0.037 0.000 1.160 64 K CA -0.240 56.069 56.287 0.038 0.000 1.090 64 K CB -0.848 31.677 32.500 0.041 0.000 1.694 64 K HN 0.595 nan 8.250 nan 0.000 0.361 65 I N -0.329 120.262 120.570 0.034 0.000 2.525 65 I HA 0.578 4.749 4.170 0.001 0.000 0.301 65 I C -2.549 173.571 176.117 0.005 0.000 0.992 65 I CA -3.223 58.097 61.300 0.034 0.000 1.162 65 I CB 1.401 39.432 38.000 0.053 0.000 1.332 65 I HN 0.177 nan 8.210 nan 0.000 0.458 66 P HA 0.136 nan 4.420 nan 0.000 0.269 66 P C 0.297 177.576 177.300 -0.035 0.000 1.215 66 P CA -0.364 62.725 63.100 -0.018 0.000 0.780 66 P CB 0.708 32.403 31.700 -0.009 0.000 0.898 67 R N 2.754 123.210 120.500 -0.072 0.000 2.091 67 R HA -0.206 4.135 4.340 0.001 0.000 0.238 67 R C 1.783 178.052 176.300 -0.053 0.000 1.136 67 R CA 2.087 58.111 56.100 -0.128 0.000 0.959 67 R CB -0.931 29.215 30.300 -0.257 0.000 0.856 67 R HN 0.529 nan 8.270 nan 0.000 0.437 68 A N 1.051 123.849 122.820 -0.036 0.000 1.972 68 A HA -0.132 4.189 4.320 0.001 0.000 0.219 68 A C 1.887 179.477 177.584 0.010 0.000 1.169 68 A CA 1.362 53.398 52.037 -0.001 0.000 0.635 68 A CB -0.254 18.744 19.000 -0.004 0.000 0.810 68 A HN 0.225 nan 8.150 nan 0.000 0.446 69 K N -0.497 119.903 120.400 0.001 0.000 2.186 69 K HA 0.140 4.461 4.320 0.001 0.000 0.202 69 K C 2.210 178.794 176.600 -0.027 0.000 1.052 69 K CA 1.021 57.307 56.287 -0.002 0.000 0.965 69 K CB -0.463 32.040 32.500 0.006 0.000 0.746 69 K HN 0.432 nan 8.250 nan 0.000 0.457 70 A N 1.653 124.458 122.820 -0.026 0.000 1.930 70 A HA -0.159 4.162 4.320 0.001 0.000 0.217 70 A C 1.989 179.566 177.584 -0.013 0.000 1.175 70 A CA 1.347 53.350 52.037 -0.056 0.000 0.627 70 A CB -0.263 18.742 19.000 0.009 0.000 0.815 70 A HN 0.327 nan 8.150 nan 0.000 0.443 71 E N -0.676 119.556 120.200 0.055 0.000 2.072 71 E HA -0.188 4.163 4.350 0.001 0.000 0.191 71 E C 2.053 178.661 176.600 0.014 0.000 0.985 71 E CA 1.075 57.510 56.400 0.058 0.000 0.801 71 E CB -0.134 29.627 29.700 0.101 0.000 0.750 71 E HN 0.783 nan 8.360 nan 0.000 0.452 72 E N 0.720 120.924 120.200 0.005 0.000 2.077 72 E HA -0.216 4.134 4.350 0.001 0.000 0.193 72 E C 2.107 178.696 176.600 -0.019 0.000 0.989 72 E CA 1.000 57.400 56.400 -0.000 0.000 0.800 72 E CB 0.007 29.711 29.700 0.006 0.000 0.746 72 E HN 0.178 nan 8.360 nan 0.000 0.452 73 M N 0.240 119.813 119.600 -0.045 0.000 2.123 73 M HA -0.117 4.363 4.480 0.001 0.000 0.263 73 M C 2.075 178.337 176.300 -0.063 0.000 1.069 73 M CA 1.220 56.479 55.300 -0.068 0.000 1.133 73 M CB 0.062 32.589 32.600 -0.123 0.000 1.356 73 M HN 0.146 nan 8.290 nan 0.000 0.415 74 L N 0.086 121.267 121.223 -0.069 0.000 2.141 74 L HA -0.143 4.198 4.340 0.001 0.000 0.209 74 L C 2.534 179.395 176.870 -0.014 0.000 1.094 74 L CA 1.325 56.139 54.840 -0.044 0.000 0.763 74 L CB -0.711 41.324 42.059 -0.040 0.000 0.908 74 L HN 0.478 nan 8.230 nan 0.000 0.437 75 S N -0.846 114.847 115.700 -0.011 0.000 2.547 75 S HA -0.112 4.359 4.470 0.001 0.000 0.235 75 S C 1.651 176.245 174.600 -0.009 0.000 0.980 75 S CA 0.563 58.760 58.200 -0.005 0.000 0.941 75 S CB -0.180 63.019 63.200 -0.001 0.000 0.763 75 S HN 0.436 nan 8.310 nan 0.000 0.532 76 K N 0.227 120.620 120.400 -0.012 0.000 2.352 76 K HA 0.199 4.519 4.320 0.001 0.000 0.194 76 K C 0.422 177.013 176.600 -0.014 0.000 1.038 76 K CA 0.017 56.296 56.287 -0.013 0.000 1.023 76 K CB 0.145 32.638 32.500 -0.012 0.000 0.840 76 K HN 0.353 nan 8.250 nan 0.000 0.519 77 Q N 1.012 120.807 119.800 -0.008 0.000 2.392 77 Q HA -0.009 4.331 4.340 0.001 0.000 0.262 77 Q C 1.057 177.043 176.000 -0.024 0.000 1.003 77 Q CA 0.467 56.271 55.803 0.002 0.000 0.888 77 Q CB 1.241 29.997 28.738 0.030 0.000 1.260 77 Q HN 0.247 nan 8.270 nan 0.000 0.435 78 R N 1.047 121.501 120.500 -0.077 0.000 2.173 78 R HA 0.028 4.369 4.340 0.001 0.000 0.208 78 R C -0.115 176.062 176.300 -0.204 0.000 1.035 78 R CA 0.946 56.934 56.100 -0.186 0.000 1.004 78 R CB 0.082 30.202 30.300 -0.299 0.000 0.917 78 R HN 0.525 nan 8.270 nan 0.000 0.462 79 H N 0.749 119.847 119.070 0.047 0.000 2.458 79 H HA 0.272 4.828 4.556 0.000 0.000 0.330 79 H C -0.859 174.523 175.328 0.091 0.000 1.111 79 H CA -0.984 55.104 56.048 0.066 0.000 1.245 79 H CB 1.178 30.985 29.762 0.074 0.000 1.456 79 H HN 0.110 nan 8.280 nan 0.000 0.488 80 D N 1.336 121.884 120.400 0.248 0.000 2.414 80 D HA 0.173 4.814 4.640 0.001 0.000 0.242 80 D C 1.407 177.849 176.300 0.237 0.000 1.129 80 D CA 1.469 55.613 54.000 0.239 0.000 0.885 80 D CB 1.168 42.129 40.800 0.269 0.000 1.198 80 D HN 0.930 nan 8.370 nan 0.000 0.437 81 G N 0.992 109.922 108.800 0.217 0.000 2.234 81 G HA2 -0.205 3.756 3.960 0.001 0.000 0.235 81 G HA3 -0.205 3.756 3.960 0.001 0.000 0.235 81 G C 0.519 175.572 174.900 0.256 0.000 0.997 81 G CA 0.178 45.386 45.100 0.179 0.000 0.623 81 G HN 0.868 nan 8.290 nan 0.000 0.514 82 A N 0.549 123.514 122.820 0.242 0.000 2.548 82 A HA 0.614 4.935 4.320 0.001 0.000 0.247 82 A C 0.116 177.838 177.584 0.230 0.000 1.067 82 A CA 1.154 53.324 52.037 0.222 0.000 0.757 82 A CB -0.459 18.625 19.000 0.140 0.000 0.996 82 A HN 1.854 nan 8.150 nan 0.000 0.504 83 F N 0.809 120.770 119.950 0.020 0.000 2.726 83 F HA 0.827 5.354 4.527 0.001 0.000 0.324 83 F C -1.118 174.689 175.800 0.011 0.000 1.140 83 F CA -1.481 56.508 58.000 -0.018 0.000 0.964 83 F CB 1.192 40.150 39.000 -0.070 0.000 1.399 83 F HN 0.630 nan 8.300 nan 0.000 0.491 84 L N 0.102 121.291 121.223 -0.057 0.000 2.568 84 L HA 0.735 5.075 4.340 0.001 0.000 0.257 84 L C -1.880 175.109 176.870 0.200 0.000 1.024 84 L CA -1.054 53.751 54.840 -0.058 0.000 0.854 84 L CB 1.921 43.752 42.059 -0.380 0.000 1.460 84 L HN 0.649 nan 8.230 nan 0.000 0.409 85 I N 1.749 122.487 120.570 0.280 0.000 2.406 85 I HA 0.606 4.777 4.170 0.001 0.000 0.290 85 I C -0.415 175.728 176.117 0.042 0.000 0.999 85 I CA -0.333 61.103 61.300 0.226 0.000 1.124 85 I CB 1.752 39.970 38.000 0.364 0.000 1.289 85 I HN 0.884 nan 8.210 nan 0.000 0.441 86 R N 3.655 124.195 120.500 0.067 0.000 2.854 86 R HA 0.649 4.990 4.340 0.001 0.000 0.271 86 R C -0.880 175.499 176.300 0.132 0.000 0.994 86 R CA -0.946 55.151 56.100 -0.005 0.000 0.945 86 R CB 1.820 32.127 30.300 0.013 0.000 1.194 86 R HN 0.399 nan 8.270 nan 0.000 0.476 87 E N 1.248 121.498 120.200 0.083 0.000 2.257 87 E HA 0.059 4.410 4.350 0.001 0.000 0.278 87 E C -0.497 176.101 176.600 -0.003 0.000 1.049 87 E CA -0.200 56.243 56.400 0.071 0.000 0.876 87 E CB 1.416 31.164 29.700 0.081 0.000 1.035 87 E HN 0.441 nan 8.360 nan 0.000 0.419 88 S N 2.669 118.341 115.700 -0.047 0.000 2.572 88 S HA -0.029 4.442 4.470 0.001 0.000 0.279 88 S C 0.844 175.412 174.600 -0.053 0.000 1.341 88 S CA -0.058 58.113 58.200 -0.048 0.000 1.043 88 S CB 0.612 63.775 63.200 -0.062 0.000 0.887 88 S HN 0.522 nan 8.310 nan 0.000 0.516 89 E N 1.792 121.963 120.200 -0.048 0.000 2.166 89 E HA -0.042 4.309 4.350 0.001 0.000 0.192 89 E C 2.129 178.702 176.600 -0.045 0.000 0.967 89 E CA 0.897 57.273 56.400 -0.040 0.000 0.840 89 E CB -0.081 29.599 29.700 -0.035 0.000 0.795 89 E HN 0.830 nan 8.360 nan 0.000 0.470 90 S N 0.808 116.476 115.700 -0.054 0.000 2.428 90 S HA 0.050 4.521 4.470 0.001 0.000 0.230 90 S C 1.174 175.743 174.600 -0.051 0.000 1.014 90 S CA 0.498 58.666 58.200 -0.052 0.000 0.957 90 S CB 0.216 63.380 63.200 -0.061 0.000 0.784 90 S HN 0.145 nan 8.310 nan 0.000 0.499 91 A N 2.371 125.155 122.820 -0.059 0.000 2.842 91 A HA 0.684 5.005 4.320 0.001 0.000 0.339 91 A C -3.012 174.526 177.584 -0.078 0.000 1.177 91 A CA -1.773 50.227 52.037 -0.063 0.000 0.797 91 A CB 0.417 19.378 19.000 -0.065 0.000 1.094 91 A HN 0.219 nan 8.150 nan 0.000 0.474 92 P HA 0.234 nan 4.420 nan 0.000 0.264 92 P C 1.253 178.494 177.300 -0.098 0.000 1.183 92 P CA 2.216 65.273 63.100 -0.072 0.000 0.763 92 P CB 0.770 32.443 31.700 -0.046 0.000 0.807 93 G N 1.553 110.268 108.800 -0.142 0.000 2.199 93 G HA2 -0.181 3.780 3.960 0.001 0.000 0.254 93 G HA3 -0.181 3.780 3.960 0.001 0.000 0.254 93 G C 0.000 174.704 174.900 -0.327 0.000 0.982 93 G CA -0.130 44.859 45.100 -0.184 0.000 0.632 93 G HN 0.519 nan 8.290 nan 0.000 0.529 94 D N -0.447 119.764 120.400 -0.316 0.000 2.384 94 D HA 0.721 5.362 4.640 0.001 0.000 0.250 94 D C -0.077 175.944 176.300 -0.465 0.000 1.029 94 D CA -0.247 53.558 54.000 -0.325 0.000 0.990 94 D CB 0.980 41.707 40.800 -0.121 0.000 1.175 94 D HN 0.081 nan 8.370 nan 0.000 0.532 95 F N -0.106 119.915 119.950 0.118 0.000 2.492 95 F HA 0.451 4.978 4.527 0.001 0.000 0.327 95 F C 0.595 176.437 175.800 0.069 0.000 1.079 95 F CA -0.559 57.513 58.000 0.120 0.000 0.967 95 F CB 1.769 40.883 39.000 0.189 0.000 1.169 95 F HN -0.063 nan 8.300 nan 0.000 0.472 96 S N 2.369 118.224 115.700 0.258 0.000 2.526 96 S HA 0.621 5.091 4.470 0.001 0.000 0.293 96 S C -1.610 173.107 174.600 0.195 0.000 1.092 96 S CA -0.562 57.741 58.200 0.171 0.000 0.980 96 S CB 1.965 65.225 63.200 0.100 0.000 1.048 96 S HN 0.468 nan 8.310 nan 0.000 0.483 97 L N 2.883 124.226 121.223 0.201 0.000 2.287 97 L HA 0.684 5.025 4.340 0.001 0.000 0.287 97 L C -0.610 176.428 176.870 0.280 0.000 1.022 97 L CA 0.150 55.103 54.840 0.188 0.000 0.814 97 L CB 1.160 43.245 42.059 0.042 0.000 1.217 97 L HN 0.571 nan 8.230 nan 0.000 0.420 98 S N 3.728 119.564 115.700 0.226 0.000 2.501 98 S HA 0.890 5.361 4.470 0.001 0.000 0.301 98 S C -0.979 173.694 174.600 0.122 0.000 1.096 98 S CA -0.583 57.709 58.200 0.154 0.000 1.063 98 S CB 1.847 65.146 63.200 0.164 0.000 1.042 98 S HN 0.453 nan 8.310 nan 0.000 0.494 99 V N 2.822 122.780 119.914 0.074 0.000 2.733 99 V HA 0.406 4.527 4.120 0.001 0.000 0.306 99 V C -0.179 175.978 176.094 0.105 0.000 1.084 99 V CA -1.019 61.361 62.300 0.132 0.000 0.905 99 V CB 2.016 33.926 31.823 0.145 0.000 1.010 99 V HN 0.789 nan 8.190 nan 0.000 0.424 100 K N 3.282 123.755 120.400 0.122 0.000 2.401 100 K HA 0.401 4.722 4.320 0.001 0.000 0.278 100 K C -1.378 175.371 176.600 0.247 0.000 1.018 100 K CA -0.039 56.326 56.287 0.129 0.000 0.981 100 K CB 0.522 33.085 32.500 0.104 0.000 0.933 100 K HN 0.676 nan 8.250 nan 0.000 0.477 101 F N 4.332 124.294 119.950 0.020 0.000 3.228 101 F HA 0.250 4.778 4.527 0.002 0.000 0.385 101 F C 0.212 176.021 175.800 0.015 0.000 1.247 101 F CA 0.402 58.417 58.000 0.026 0.000 1.211 101 F CB 0.631 39.648 39.000 0.027 0.000 1.719 101 F HN 0.925 nan 8.300 nan 0.000 0.630 102 G N 4.425 113.061 108.800 -0.273 0.000 2.550 102 G HA2 -0.381 3.580 3.960 0.001 0.000 0.277 102 G HA3 -0.381 3.580 3.960 0.001 0.000 0.277 102 G C 0.329 175.146 174.900 -0.138 0.000 1.190 102 G CA 0.325 45.250 45.100 -0.290 0.000 0.971 102 G HN 0.596 nan 8.290 nan 0.000 0.559 103 N N 2.265 120.889 118.700 -0.127 0.000 2.362 103 N HA 0.237 4.977 4.740 0.001 0.000 0.211 103 N C -0.179 175.309 175.510 -0.037 0.000 1.170 103 N CA 0.778 53.789 53.050 -0.065 0.000 0.828 103 N CB 0.059 38.512 38.487 -0.057 0.000 1.034 103 N HN 0.517 nan 8.380 nan 0.000 0.475 104 D N -1.152 119.231 120.400 -0.028 0.000 2.531 104 D HA 0.404 5.044 4.640 0.001 0.000 0.244 104 D C -1.053 175.275 176.300 0.047 0.000 1.090 104 D CA -0.514 53.497 54.000 0.018 0.000 0.989 104 D CB 2.570 43.394 40.800 0.039 0.000 1.433 104 D HN -0.342 nan 8.370 nan 0.000 0.492 105 V N 2.026 121.949 119.914 0.016 0.000 2.483 105 V HA 0.354 4.474 4.120 0.001 0.000 0.297 105 V C -0.252 175.711 176.094 -0.218 0.000 1.027 105 V CA -0.685 61.576 62.300 -0.064 0.000 0.855 105 V CB 1.598 33.365 31.823 -0.092 0.000 0.995 105 V HN 0.412 nan 8.190 nan 0.000 0.424 106 Q N 3.695 123.382 119.800 -0.187 0.000 2.222 106 Q HA 0.537 4.878 4.340 0.001 0.000 0.252 106 Q C -1.062 174.653 176.000 -0.475 0.000 0.926 106 Q CA -0.666 54.971 55.803 -0.278 0.000 0.899 106 Q CB 1.752 30.402 28.738 -0.148 0.000 1.250 106 Q HN 0.688 nan 8.270 nan 0.000 0.441 107 H N 1.490 120.434 119.070 -0.211 0.000 2.572 107 H HA 0.421 4.978 4.556 0.002 0.000 0.359 107 H C -1.128 173.954 175.328 -0.410 0.000 1.134 107 H CA -0.416 55.556 56.048 -0.127 0.000 1.187 107 H CB 0.976 30.689 29.762 -0.081 0.000 1.597 107 H HN 0.448 nan 8.280 nan 0.000 0.524 108 F N 1.104 121.059 119.950 0.008 0.000 2.493 108 F HA 0.246 4.774 4.527 0.001 0.000 0.329 108 F C 0.562 176.300 175.800 -0.103 0.000 1.126 108 F CA -0.890 57.042 58.000 -0.113 0.000 0.937 108 F CB 1.801 40.694 39.000 -0.179 0.000 1.146 108 F HN 0.256 nan 8.300 nan 0.000 0.442 109 K N 3.101 123.481 120.400 -0.034 0.000 2.312 109 K HA 0.474 4.794 4.320 0.001 0.000 0.287 109 K C -0.993 175.559 176.600 -0.079 0.000 1.062 109 K CA -0.359 55.899 56.287 -0.049 0.000 0.934 109 K CB 0.823 33.261 32.500 -0.103 0.000 1.027 109 K HN 0.529 nan 8.250 nan 0.000 0.478 110 V N 7.114 127.035 119.914 0.012 0.000 2.397 110 V HA 0.100 4.221 4.120 0.001 0.000 0.262 110 V C 0.363 176.422 176.094 -0.057 0.000 1.047 110 V CA -0.331 61.986 62.300 0.028 0.000 1.003 110 V CB -0.022 31.935 31.823 0.223 0.000 1.037 110 V HN 0.689 nan 8.190 nan 0.000 0.480 111 L N 6.345 127.355 121.223 -0.354 0.000 2.439 111 L HA 0.626 4.967 4.340 0.001 0.000 0.261 111 L C 0.397 177.006 176.870 -0.435 0.000 1.153 111 L CA -0.534 53.962 54.840 -0.573 0.000 0.808 111 L CB 0.600 41.933 42.059 -1.211 0.000 1.126 111 L HN 0.479 nan 8.230 nan 0.000 0.460 112 R N 0.785 121.183 120.500 -0.170 0.000 2.750 112 R HA 0.412 4.753 4.340 0.001 0.000 0.281 112 R C -1.227 175.221 176.300 0.247 0.000 0.972 112 R CA -0.940 55.192 56.100 0.053 0.000 0.912 112 R CB 1.793 32.082 30.300 -0.019 0.000 1.187 112 R HN 0.684 nan 8.270 nan 0.000 0.464 113 D N -0.698 119.874 120.400 0.286 0.000 2.569 113 D HA 0.244 4.885 4.640 0.001 0.000 0.266 113 D C 1.126 177.465 176.300 0.065 0.000 1.164 113 D CA -0.649 53.465 54.000 0.190 0.000 1.071 113 D CB 0.174 41.029 40.800 0.092 0.000 1.183 113 D HN 0.434 nan 8.370 nan 0.000 0.613 114 G N -1.266 107.554 108.800 0.033 0.000 2.535 114 G HA2 0.039 4.000 3.960 0.001 0.000 0.218 114 G HA3 0.039 4.000 3.960 0.001 0.000 0.218 114 G C 1.066 175.966 174.900 -0.001 0.000 1.122 114 G CA 0.701 45.808 45.100 0.012 0.000 0.769 114 G HN 0.636 nan 8.290 nan 0.000 0.549 115 A N -0.695 122.121 122.820 -0.008 0.000 2.308 115 A HA 0.516 4.837 4.320 0.001 0.000 0.217 115 A C 1.924 179.494 177.584 -0.023 0.000 1.216 115 A CA 1.099 53.127 52.037 -0.015 0.000 0.864 115 A CB -0.189 18.798 19.000 -0.021 0.000 0.902 115 A HN 1.436 nan 8.150 nan 0.000 0.499 116 G N -0.204 108.572 108.800 -0.039 0.000 2.157 116 G HA2 -0.255 3.706 3.960 0.001 0.000 0.248 116 G HA3 -0.255 3.706 3.960 0.001 0.000 0.248 116 G C 0.232 175.006 174.900 -0.210 0.000 0.979 116 G CA 0.437 45.473 45.100 -0.106 0.000 0.650 116 G HN 0.562 nan 8.290 nan 0.000 0.529 117 K N -0.447 119.904 120.400 -0.082 0.000 2.219 117 K HA 0.470 4.791 4.320 0.001 0.000 0.258 117 K C -0.311 176.311 176.600 0.037 0.000 1.008 117 K CA -0.034 56.249 56.287 -0.005 0.000 0.928 117 K CB 0.531 33.063 32.500 0.054 0.000 0.983 117 K HN 0.250 nan 8.250 nan 0.000 0.484 118 Y N 1.146 121.642 120.300 0.327 0.000 2.387 118 Y HA 0.458 5.009 4.550 0.002 0.000 0.336 118 Y C -0.061 176.171 175.900 0.552 0.000 1.067 118 Y CA -0.764 57.549 58.100 0.355 0.000 1.114 118 Y CB 1.018 39.628 38.460 0.250 0.000 1.208 118 Y HN 0.508 nan 8.280 nan 0.000 0.458 119 F N -0.967 119.181 119.950 0.331 0.000 2.719 119 F HA 0.567 5.095 4.527 0.001 0.000 0.309 119 F C -1.353 174.529 175.800 0.137 0.000 1.138 119 F CA -1.154 57.014 58.000 0.281 0.000 0.943 119 F CB 0.974 40.057 39.000 0.139 0.000 1.304 119 F HN 0.298 nan 8.300 nan 0.000 0.445 120 L N -0.652 120.681 121.223 0.183 0.000 2.526 120 L HA 0.324 4.665 4.340 0.001 0.000 0.210 120 L C 0.496 177.128 176.870 -0.397 0.000 1.048 120 L CA 0.356 55.025 54.840 -0.285 0.000 0.852 120 L CB 0.319 42.131 42.059 -0.411 0.000 1.128 120 L HN 0.804 nan 8.230 nan 0.000 0.482 121 W N -2.010 119.496 121.300 0.344 0.000 4.480 121 W HA 0.277 4.938 4.660 0.001 0.000 0.244 121 W C 1.639 178.334 176.519 0.293 0.000 3.451 121 W CA -0.064 57.450 57.345 0.280 0.000 1.187 121 W CB 0.003 29.585 29.460 0.203 0.000 2.108 121 W HN -0.496 nan 8.180 nan 0.000 0.356 122 V N 0.080 120.260 119.914 0.443 0.000 2.854 122 V HA 0.116 4.236 4.120 0.001 0.000 0.236 122 V C 0.471 176.554 176.094 -0.019 0.000 1.157 122 V CA 0.042 62.435 62.300 0.155 0.000 1.187 122 V CB -0.244 31.642 31.823 0.104 0.000 0.949 122 V HN -0.089 nan 8.190 nan 0.000 0.488 123 V N 2.438 122.337 119.914 -0.025 0.000 2.599 123 V HA 0.052 4.173 4.120 0.001 0.000 0.300 123 V C 0.186 175.972 176.094 -0.515 0.000 1.034 123 V CA 0.452 62.554 62.300 -0.331 0.000 1.115 123 V CB 0.156 31.697 31.823 -0.470 0.000 0.934 123 V HN 0.406 nan 8.190 nan 0.000 0.485 124 K N 4.283 124.302 120.400 -0.635 0.000 2.156 124 K HA 0.693 5.014 4.320 0.001 0.000 0.254 124 K C -1.220 174.939 176.600 -0.734 0.000 0.950 124 K CA -0.344 55.656 56.287 -0.478 0.000 0.849 124 K CB 1.699 34.013 32.500 -0.311 0.000 1.100 124 K HN 0.438 nan 8.250 nan 0.000 0.434 125 F N 0.341 120.350 119.950 0.098 0.000 2.577 125 F HA 0.293 4.821 4.527 0.001 0.000 0.318 125 F C 1.048 176.961 175.800 0.189 0.000 1.065 125 F CA -0.989 57.065 58.000 0.090 0.000 0.929 125 F CB 1.351 40.396 39.000 0.076 0.000 1.237 125 F HN 0.415 nan 8.300 nan 0.000 0.468 126 N N 0.126 119.030 118.700 0.340 0.000 2.398 126 N HA 0.052 4.793 4.740 0.001 0.000 0.188 126 N C -0.608 175.127 175.510 0.376 0.000 1.122 126 N CA 0.251 53.470 53.050 0.282 0.000 0.866 126 N CB 0.272 38.859 38.487 0.167 0.000 0.970 126 N HN 0.601 nan 8.380 nan 0.000 0.462 127 S N -2.113 113.810 115.700 0.371 0.000 2.587 127 S HA 0.358 4.829 4.470 0.001 0.000 0.269 127 S C 0.549 175.033 174.600 -0.195 0.000 1.154 127 S CA -0.781 57.498 58.200 0.133 0.000 0.824 127 S CB 0.651 63.907 63.200 0.093 0.000 1.118 127 S HN -0.074 nan 8.310 nan 0.000 0.462 128 L N 1.446 122.343 121.223 -0.544 0.000 2.141 128 L HA -0.007 4.334 4.340 0.001 0.000 0.209 128 L C 2.645 179.349 176.870 -0.276 0.000 1.094 128 L CA 1.487 56.017 54.840 -0.515 0.000 0.763 128 L CB -0.643 41.141 42.059 -0.457 0.000 0.908 128 L HN 0.889 nan 8.230 nan 0.000 0.437 129 N N -0.061 118.626 118.700 -0.021 0.000 2.104 129 N HA -0.232 4.509 4.740 0.001 0.000 0.190 129 N C 1.764 177.216 175.510 -0.098 0.000 1.024 129 N CA 1.268 54.369 53.050 0.084 0.000 0.853 129 N CB 0.156 38.756 38.487 0.189 0.000 1.008 129 N HN 0.360 nan 8.380 nan 0.000 0.424 130 E N 0.510 120.657 120.200 -0.089 0.000 2.072 130 E HA -0.144 4.207 4.350 0.001 0.000 0.190 130 E C 2.087 178.399 176.600 -0.481 0.000 0.982 130 E CA 0.485 56.826 56.400 -0.098 0.000 0.803 130 E CB -0.035 29.735 29.700 0.117 0.000 0.755 130 E HN 0.350 nan 8.360 nan 0.000 0.453 131 L N 0.652 121.419 121.223 -0.761 0.000 2.012 131 L HA -0.217 4.124 4.340 0.001 0.000 0.210 131 L C 2.266 178.712 176.870 -0.707 0.000 1.073 131 L CA 1.171 55.234 54.840 -1.294 0.000 0.748 131 L CB -0.141 41.495 42.059 -0.706 0.000 0.891 131 L HN 0.011 nan 8.230 nan 0.000 0.431 132 V N 0.086 119.633 119.914 -0.613 0.000 2.261 132 V HA -0.296 3.825 4.120 0.001 0.000 0.246 132 V C 2.148 177.962 176.094 -0.468 0.000 1.047 132 V CA 2.142 64.036 62.300 -0.676 0.000 1.015 132 V CB -0.693 30.489 31.823 -1.069 0.000 0.642 132 V HN 0.512 nan 8.190 nan 0.000 0.446 133 D N -1.331 118.875 120.400 -0.323 0.000 2.178 133 D HA -0.182 4.459 4.640 0.001 0.000 0.201 133 D C 1.855 178.079 176.300 -0.127 0.000 0.980 133 D CA 1.272 55.171 54.000 -0.167 0.000 0.842 133 D CB -0.239 40.522 40.800 -0.064 0.000 0.948 133 D HN 0.620 nan 8.370 nan 0.000 0.472 134 Y N 1.003 121.106 120.300 -0.328 0.000 2.200 134 Y HA -0.166 4.386 4.550 0.002 0.000 0.290 134 Y C 1.916 177.589 175.900 -0.378 0.000 1.137 134 Y CA 1.475 59.387 58.100 -0.312 0.000 1.163 134 Y CB -0.119 38.129 38.460 -0.355 0.000 0.988 134 Y HN 0.101 nan 8.280 nan 0.000 0.518 135 H N 0.330 119.331 119.070 -0.115 0.000 2.556 135 H HA 0.123 4.680 4.556 0.001 0.000 0.273 135 H C 1.602 176.800 175.328 -0.217 0.000 1.030 135 H CA 0.539 56.466 56.048 -0.202 0.000 1.156 135 H CB 0.086 29.686 29.762 -0.270 0.000 1.326 135 H HN 0.474 nan 8.280 nan 0.000 0.609 136 R N -0.569 119.853 120.500 -0.130 0.000 2.210 136 R HA 0.060 4.401 4.340 0.001 0.000 0.203 136 R C 1.465 177.764 176.300 -0.001 0.000 1.010 136 R CA 0.615 56.673 56.100 -0.069 0.000 1.008 136 R CB 0.559 30.805 30.300 -0.090 0.000 0.923 136 R HN 0.028 nan 8.270 nan 0.000 0.469 137 S N -0.925 114.738 115.700 -0.062 0.000 2.524 137 S HA 0.122 4.593 4.470 0.001 0.000 0.222 137 S C 0.260 174.881 174.600 0.036 0.000 1.040 137 S CA 0.067 58.210 58.200 -0.094 0.000 0.915 137 S CB 1.262 64.353 63.200 -0.181 0.000 0.831 137 S HN 0.092 nan 8.310 nan 0.000 0.492 138 T N 1.679 116.200 114.554 -0.055 0.000 2.863 138 T HA 0.416 4.767 4.350 0.001 0.000 0.285 138 T C -0.332 174.368 174.700 0.000 0.000 1.009 138 T CA -0.415 61.651 62.100 -0.057 0.000 0.989 138 T CB 1.862 70.438 68.868 -0.487 0.000 1.004 138 T HN 0.066 nan 8.240 nan 0.000 0.455 139 S N 1.181 116.754 115.700 -0.212 0.000 2.552 139 S HA 0.021 4.491 4.470 0.001 0.000 0.289 139 S C 1.456 175.984 174.600 -0.119 0.000 1.304 139 S CA -0.406 57.518 58.200 -0.460 0.000 1.063 139 S CB 0.455 63.325 63.200 -0.551 0.000 0.848 139 S HN 0.607 nan 8.310 nan 0.000 0.499 140 V N 4.374 124.115 119.914 -0.287 0.000 2.970 140 V HA 0.113 4.233 4.120 0.001 0.000 0.260 140 V C 0.901 176.859 176.094 -0.227 0.000 1.100 140 V CA 1.607 63.572 62.300 -0.558 0.000 1.122 140 V CB 0.055 31.354 31.823 -0.874 0.000 0.721 140 V HN 0.792 nan 8.190 nan 0.000 0.483 141 S N -0.981 114.660 115.700 -0.098 0.000 2.532 141 S HA 0.481 4.952 4.470 0.001 0.000 0.301 141 S C 0.633 175.042 174.600 -0.319 0.000 1.083 141 S CA -0.762 57.525 58.200 0.145 0.000 1.025 141 S CB 1.660 64.939 63.200 0.131 0.000 1.056 141 S HN 0.409 nan 8.310 nan 0.000 0.494 142 R N 2.366 122.412 120.500 -0.755 0.000 2.300 142 R HA 0.180 4.521 4.340 0.001 0.000 0.199 142 R C 1.073 177.137 176.300 -0.394 0.000 0.920 142 R CA 0.502 56.139 56.100 -0.771 0.000 1.046 142 R CB -0.058 29.508 30.300 -1.224 0.000 0.984 142 R HN 0.676 nan 8.270 nan 0.000 0.493 143 N N -0.451 118.100 118.700 -0.248 0.000 2.428 143 N HA -0.024 4.717 4.740 0.001 0.000 0.181 143 N C -0.036 175.404 175.510 -0.116 0.000 1.028 143 N CA 0.457 53.430 53.050 -0.128 0.000 0.877 143 N CB 0.392 38.851 38.487 -0.046 0.000 1.064 143 N HN -0.062 nan 8.380 nan 0.000 0.434 144 Q N -0.001 119.703 119.800 -0.159 0.000 2.458 144 Q HA 0.330 4.671 4.340 0.001 0.000 0.282 144 Q C -1.360 174.491 176.000 -0.247 0.000 1.106 144 Q CA -0.646 55.057 55.803 -0.167 0.000 0.814 144 Q CB 1.637 30.246 28.738 -0.216 0.000 1.425 144 Q HN -0.045 nan 8.270 nan 0.000 0.437 145 Q N 1.347 121.023 119.800 -0.206 0.000 2.361 145 Q HA 0.403 4.744 4.340 0.001 0.000 0.250 145 Q C -0.883 174.874 176.000 -0.406 0.000 1.023 145 Q CA 0.286 55.880 55.803 -0.350 0.000 0.915 145 Q CB 0.184 28.819 28.738 -0.172 0.000 1.238 145 Q HN 0.510 nan 8.270 nan 0.000 0.451 146 I N 3.422 123.624 120.570 -0.614 0.000 2.497 146 I HA 0.312 4.483 4.170 0.001 0.000 0.284 146 I C -0.802 174.991 176.117 -0.540 0.000 1.060 146 I CA -0.548 60.499 61.300 -0.421 0.000 1.071 146 I CB 1.056 38.850 38.000 -0.344 0.000 1.216 146 I HN 0.294 nan 8.210 nan 0.000 0.442 147 F N 5.824 125.735 119.950 -0.065 0.000 2.420 147 F HA 0.487 5.015 4.527 0.001 0.000 0.342 147 F C 0.320 176.053 175.800 -0.111 0.000 1.113 147 F CA -0.760 57.181 58.000 -0.098 0.000 1.059 147 F CB 1.075 40.030 39.000 -0.074 0.000 1.128 147 F HN 0.139 nan 8.300 nan 0.000 0.475 148 L N 4.923 126.111 121.223 -0.058 0.000 2.416 148 L HA 0.437 4.777 4.340 0.001 0.000 0.272 148 L C -0.003 176.876 176.870 0.015 0.000 1.161 148 L CA -0.184 54.527 54.840 -0.216 0.000 0.845 148 L CB 0.488 42.052 42.059 -0.825 0.000 1.119 148 L HN 0.727 nan 8.230 nan 0.000 0.464 149 R N 0.469 121.119 120.500 0.249 0.000 2.651 149 R HA 0.448 4.789 4.340 0.001 0.000 0.278 149 R C -1.559 174.974 176.300 0.388 0.000 1.010 149 R CA -1.102 55.158 56.100 0.268 0.000 0.896 149 R CB 1.396 31.772 30.300 0.128 0.000 1.211 149 R HN 0.293 nan 8.270 nan 0.000 0.456 150 D N 2.204 122.777 120.400 0.287 0.000 2.488 150 D HA 0.083 4.724 4.640 0.001 0.000 0.238 150 D C 0.507 176.865 176.300 0.096 0.000 1.138 150 D CA 0.217 54.319 54.000 0.171 0.000 0.873 150 D CB 0.662 41.567 40.800 0.174 0.000 1.183 150 D HN 0.373 nan 8.370 nan 0.000 0.458 151 I N 2.012 122.588 120.570 0.009 0.000 2.815 151 I HA -0.132 4.039 4.170 0.001 0.000 0.291 151 I C 1.171 177.333 176.117 0.074 0.000 1.209 151 I CA 0.716 62.037 61.300 0.036 0.000 1.431 151 I CB 0.378 38.391 38.000 0.021 0.000 1.351 151 I HN 0.158 nan 8.210 nan 0.000 0.585 152 E N 5.795 126.045 120.200 0.083 0.000 2.231 152 E HA 0.174 4.525 4.350 0.001 0.000 0.277 152 E C -0.820 175.816 176.600 0.059 0.000 0.999 152 E CA -0.867 55.581 56.400 0.080 0.000 0.827 152 E CB 0.909 30.669 29.700 0.100 0.000 1.101 152 E HN 0.362 nan 8.360 nan 0.000 0.393 153 Q N 1.602 121.432 119.800 0.049 0.000 2.263 153 Q HA 0.076 4.417 4.340 0.001 0.000 0.270 153 Q C -0.368 175.649 176.000 0.028 0.000 1.104 153 Q CA 0.007 55.831 55.803 0.036 0.000 0.909 153 Q CB 0.410 29.164 28.738 0.027 0.000 1.214 153 Q HN 0.315 nan 8.270 nan 0.000 0.400 154 V N 2.997 122.923 119.914 0.021 0.000 2.322 154 V HA 0.121 4.242 4.120 0.001 0.000 0.258 154 V C -1.595 174.503 176.094 0.008 0.000 1.074 154 V CA -1.436 60.871 62.300 0.012 0.000 0.909 154 V CB 0.226 32.052 31.823 0.005 0.000 1.090 154 V HN 0.496 nan 8.190 nan 0.000 0.486 155 P HA -0.178 nan 4.420 nan 0.000 0.213 155 P C 1.079 178.389 177.300 0.017 0.000 1.176 155 P CA 1.429 64.537 63.100 0.013 0.000 0.919 155 P CB 0.080 31.789 31.700 0.015 0.000 0.791 156 Q N -0.863 118.948 119.800 0.018 0.000 2.212 156 Q HA 0.130 4.470 4.340 0.001 0.000 0.213 156 Q C 0.367 176.384 176.000 0.028 0.000 0.874 156 Q CA 0.348 56.166 55.803 0.026 0.000 0.965 156 Q CB 0.282 29.034 28.738 0.023 0.000 1.074 156 Q HN 0.500 nan 8.270 nan 0.000 0.473 157 Q N 1.927 121.738 119.800 0.017 0.000 2.928 157 Q HA 0.257 4.598 4.340 0.001 0.000 0.353 157 Q C -2.422 173.569 176.000 -0.015 0.000 0.870 157 Q CA -1.308 54.503 55.803 0.013 0.000 0.963 157 Q CB 1.539 30.281 28.738 0.007 0.000 1.419 157 Q HN 0.182 nan 8.270 nan 0.000 0.396 158 P HA 0.186 nan 4.420 nan 0.000 0.276 158 P C -0.552 176.585 177.300 -0.272 0.000 1.244 158 P CA -0.112 62.882 63.100 -0.177 0.000 0.801 158 P CB 1.609 33.173 31.700 -0.228 0.000 1.006 159 T N 1.464 115.788 114.554 -0.382 0.000 2.841 159 T HA 0.492 4.843 4.350 0.001 0.000 0.283 159 T C -0.812 173.600 174.700 -0.480 0.000 1.000 159 T CA -0.086 61.846 62.100 -0.280 0.000 0.977 159 T CB 0.570 69.373 68.868 -0.108 0.000 0.979 159 T HN 0.198 nan 8.240 nan 0.000 0.446 160 Y N 0.914 121.233 120.300 0.033 0.000 2.429 160 Y HA 0.625 5.176 4.550 0.001 0.000 0.342 160 Y C 0.329 176.247 175.900 0.031 0.000 1.004 160 Y CA -1.088 57.032 58.100 0.033 0.000 1.075 160 Y CB 1.490 39.964 38.460 0.024 0.000 1.214 160 Y HN 0.509 nan 8.280 nan 0.000 0.455 161 V N -0.258 119.761 119.914 0.175 0.000 2.994 161 V HA 0.626 4.747 4.120 0.001 0.000 0.318 161 V C -0.621 175.542 176.094 0.116 0.000 1.085 161 V CA -1.271 61.099 62.300 0.116 0.000 0.998 161 V CB 1.531 33.405 31.823 0.085 0.000 1.063 161 V HN 0.835 nan 8.190 nan 0.000 0.447 162 Q N 2.139 121.985 119.800 0.077 0.000 2.212 162 Q HA 0.804 5.144 4.340 0.001 0.000 0.238 162 Q C 0.034 176.064 176.000 0.051 0.000 0.955 162 Q CA -0.472 55.366 55.803 0.058 0.000 0.906 162 Q CB 1.567 30.329 28.738 0.040 0.000 1.215 162 Q HN 1.165 nan 8.270 nan 0.000 0.478 163 A N 0.000 122.844 122.820 0.040 0.000 2.254 163 A HA 0.000 4.321 4.320 0.001 0.000 0.244 163 A CA 0.000 52.057 52.037 0.034 0.000 0.836 163 A CB 0.000 19.017 19.000 0.028 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486