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 1p27_1_D DATA FIRST_RESID 64 DATA SEQUENCE PGPQRSVEGW ILFVTGVHEE ATEEDIHDKF AEYGEIKNIH LNLDRRTGYL DATA SEQUENCE KGYTLVEYET YKEAQAAMEG LNGQDLMGQP ISVDWCFVRG PP 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 64 P HA 0.000 nan 4.420 nan 0.000 0.216 64 P C 0.000 177.312 177.300 0.020 0.000 1.155 64 P CA 0.000 63.111 63.100 0.018 0.000 0.800 64 P CB 0.000 31.716 31.700 0.026 0.000 0.726 65 G N 3.112 111.910 108.800 -0.004 0.000 2.653 65 G HA2 0.564 4.524 3.960 -0.000 0.000 0.265 65 G HA3 0.564 4.524 3.960 -0.000 0.000 0.265 65 G C -2.520 172.312 174.900 -0.114 0.000 1.237 65 G CA -1.001 44.075 45.100 -0.039 0.000 0.946 65 G HN 0.404 nan 8.290 nan 0.000 0.522 66 P HA 0.219 nan 4.420 nan 0.000 0.278 66 P C -1.026 176.193 177.300 -0.134 0.000 1.238 66 P CA -0.294 62.488 63.100 -0.530 0.000 0.794 66 P CB 1.674 32.262 31.700 -1.853 0.000 0.955 67 Q N 2.118 121.903 119.800 -0.025 0.000 2.322 67 Q HA 0.318 4.658 4.340 -0.000 0.000 0.265 67 Q C -0.376 175.480 176.000 -0.240 0.000 0.985 67 Q CA -0.654 55.111 55.803 -0.063 0.000 0.849 67 Q CB 1.059 29.794 28.738 -0.004 0.000 1.274 67 Q HN 0.273 nan 8.270 nan 0.000 0.449 68 R N 2.688 122.809 120.500 -0.632 0.000 2.442 68 R HA 0.315 4.655 4.340 -0.000 0.000 0.291 68 R C -0.506 175.434 176.300 -0.601 0.000 1.069 68 R CA 0.151 55.540 56.100 -1.184 0.000 1.022 68 R CB 0.496 30.021 30.300 -1.292 0.000 0.976 68 R HN 0.843 nan 8.270 nan 0.000 0.443 69 S N 1.949 117.350 115.700 -0.498 0.000 2.652 69 S HA 0.038 4.508 4.470 -0.000 0.000 0.267 69 S C 1.473 175.891 174.600 -0.303 0.000 1.201 69 S CA -0.940 57.049 58.200 -0.353 0.000 0.996 69 S CB 1.151 64.202 63.200 -0.248 0.000 1.054 69 S HN 0.491 nan 8.310 nan 0.000 0.561 70 V N 1.000 120.775 119.914 -0.231 0.000 2.287 70 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 70 V C 1.490 177.504 176.094 -0.133 0.000 1.053 70 V CA 1.943 64.142 62.300 -0.169 0.000 1.027 70 V CB -0.610 31.134 31.823 -0.133 0.000 0.646 70 V HN 0.781 nan 8.190 nan 0.000 0.447 71 E N -1.626 118.509 120.200 -0.108 0.000 2.714 71 E HA 0.420 4.770 4.350 -0.000 0.000 0.219 71 E C 0.362 176.945 176.600 -0.027 0.000 0.979 71 E CA 0.370 56.736 56.400 -0.057 0.000 1.092 71 E CB 1.232 30.917 29.700 -0.024 0.000 1.049 71 E HN 0.569 nan 8.360 nan 0.000 0.487 72 G N 0.251 109.003 108.800 -0.080 0.000 2.548 72 G HA2 0.385 4.345 3.960 -0.000 0.000 0.301 72 G HA3 0.385 4.345 3.960 -0.000 0.000 0.301 72 G C -2.105 172.743 174.900 -0.086 0.000 1.349 72 G CA -0.991 44.127 45.100 0.031 0.000 0.792 72 G HN 0.020 nan 8.290 nan 0.000 0.481 73 W N 0.104 121.544 121.300 0.235 0.000 2.478 73 W HA 0.718 5.378 4.660 0.000 0.000 0.318 73 W C 0.012 176.731 176.519 0.333 0.000 1.062 73 W CA -0.612 56.933 57.345 0.333 0.000 1.210 73 W CB 1.568 31.309 29.460 0.467 0.000 1.325 73 W HN 0.201 nan 8.180 nan 0.000 0.496 74 I N 4.495 125.393 120.570 0.548 0.000 2.377 74 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 74 I C -0.192 176.182 176.117 0.429 0.000 0.987 74 I CA -0.915 60.631 61.300 0.410 0.000 1.185 74 I CB 0.873 39.110 38.000 0.395 0.000 1.341 74 I HN 0.148 nan 8.210 nan 0.000 0.455 75 L N 5.441 126.829 121.223 0.274 0.000 2.334 75 L HA 0.471 4.811 4.340 -0.000 0.000 0.275 75 L C -0.901 176.075 176.870 0.177 0.000 1.036 75 L CA -0.635 54.320 54.840 0.191 0.000 0.807 75 L CB 1.752 43.879 42.059 0.113 0.000 1.231 75 L HN 0.430 nan 8.230 nan 0.000 0.438 76 F N 2.513 122.468 119.950 0.008 0.000 2.403 76 F HA 0.501 5.028 4.527 0.000 0.000 0.355 76 F C -0.433 175.376 175.800 0.016 0.000 1.119 76 F CA -0.667 57.328 58.000 -0.008 0.000 1.007 76 F CB 1.225 40.191 39.000 -0.056 0.000 1.194 76 F HN -0.014 nan 8.300 nan 0.000 0.443 77 V N 5.152 124.850 119.914 -0.359 0.000 2.407 77 V HA 0.480 4.600 4.120 -0.000 0.000 0.278 77 V C 0.212 176.120 176.094 -0.311 0.000 1.037 77 V CA -0.392 61.780 62.300 -0.213 0.000 0.900 77 V CB 1.230 32.977 31.823 -0.127 0.000 0.983 77 V HN 0.798 nan 8.190 nan 0.000 0.459 78 T N 2.613 117.096 114.554 -0.117 0.000 2.942 78 T HA 0.657 5.007 4.350 -0.000 0.000 0.289 78 T C 0.771 175.473 174.700 0.004 0.000 1.044 78 T CA 0.634 62.706 62.100 -0.046 0.000 1.023 78 T CB 1.459 70.353 68.868 0.042 0.000 1.123 78 T HN 1.464 nan 8.240 nan 0.000 0.512 79 G N 0.960 109.773 108.800 0.021 0.000 2.147 79 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 79 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 79 G C 0.055 174.976 174.900 0.035 0.000 1.005 79 G CA 0.108 45.225 45.100 0.030 0.000 0.713 79 G HN 0.801 nan 8.290 nan 0.000 0.515 80 V N 1.175 121.100 119.914 0.019 0.000 2.455 80 V HA 0.346 4.466 4.120 -0.000 0.000 0.273 80 V C 1.098 177.218 176.094 0.043 0.000 1.045 80 V CA -0.560 61.760 62.300 0.032 0.000 0.976 80 V CB 0.879 32.695 31.823 -0.011 0.000 0.993 80 V HN 0.523 nan 8.190 nan 0.000 0.475 81 H N 3.392 122.447 119.070 -0.025 0.000 3.016 81 H HA -0.038 4.518 4.556 0.000 0.000 0.345 81 H C 1.138 176.435 175.328 -0.050 0.000 1.066 81 H CA 0.683 56.707 56.048 -0.041 0.000 1.390 81 H CB 0.781 30.521 29.762 -0.036 0.000 1.344 81 H HN 0.748 nan 8.280 nan 0.000 0.605 82 E N 2.228 122.135 120.200 -0.488 0.000 2.204 82 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 82 E C 0.920 177.444 176.600 -0.127 0.000 0.990 82 E CA 1.602 57.807 56.400 -0.325 0.000 0.821 82 E CB 0.170 29.550 29.700 -0.533 0.000 0.750 82 E HN 0.714 nan 8.360 nan 0.000 0.477 83 E N 0.002 120.189 120.200 -0.021 0.000 2.476 83 E HA 0.255 4.605 4.350 -0.000 0.000 0.196 83 E C -0.149 176.552 176.600 0.168 0.000 1.029 83 E CA -0.273 56.217 56.400 0.150 0.000 0.896 83 E CB 0.715 30.516 29.700 0.169 0.000 1.012 83 E HN 0.137 nan 8.360 nan 0.000 0.475 84 A N 1.223 124.142 122.820 0.164 0.000 2.520 84 A HA 0.128 4.448 4.320 -0.000 0.000 0.235 84 A C 0.424 178.050 177.584 0.070 0.000 1.065 84 A CA 0.466 52.566 52.037 0.104 0.000 0.764 84 A CB 0.407 19.462 19.000 0.092 0.000 1.002 84 A HN 0.017 nan 8.150 nan 0.000 0.502 85 T N 0.692 115.282 114.554 0.060 0.000 2.940 85 T HA 0.276 4.626 4.350 -0.000 0.000 0.288 85 T C 1.298 176.028 174.700 0.049 0.000 1.033 85 T CA -0.483 61.645 62.100 0.047 0.000 1.033 85 T CB 1.410 70.304 68.868 0.044 0.000 1.079 85 T HN 0.774 nan 8.240 nan 0.000 0.496 86 E N 1.005 121.230 120.200 0.042 0.000 2.033 86 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 86 E C 1.873 178.536 176.600 0.105 0.000 1.011 86 E CA 1.654 58.090 56.400 0.059 0.000 0.815 86 E CB -0.021 29.709 29.700 0.049 0.000 0.755 86 E HN 0.768 nan 8.360 nan 0.000 0.451 87 E N 0.413 120.659 120.200 0.076 0.000 2.136 87 E HA -0.270 4.080 4.350 -0.000 0.000 0.202 87 E C 1.695 178.356 176.600 0.101 0.000 1.019 87 E CA 1.980 58.422 56.400 0.068 0.000 0.819 87 E CB 0.040 29.753 29.700 0.022 0.000 0.739 87 E HN 0.185 nan 8.360 nan 0.000 0.458 88 D N -0.093 120.359 120.400 0.086 0.000 2.092 88 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 88 D C 1.996 178.378 176.300 0.138 0.000 0.994 88 D CA 1.162 55.217 54.000 0.091 0.000 0.828 88 D CB -0.308 40.534 40.800 0.070 0.000 0.963 88 D HN 0.238 nan 8.370 nan 0.000 0.450 89 I N 0.638 121.302 120.570 0.156 0.000 2.163 89 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 89 I C 2.414 178.709 176.117 0.298 0.000 1.085 89 I CA 1.162 62.601 61.300 0.232 0.000 1.347 89 I CB -0.387 37.682 38.000 0.114 0.000 1.044 89 I HN 0.160 nan 8.210 nan 0.000 0.408 90 H N 1.342 120.493 119.070 0.136 0.000 2.289 90 H HA -0.216 4.340 4.556 -0.000 0.000 0.296 90 H C 1.687 177.107 175.328 0.154 0.000 1.091 90 H CA 2.253 58.376 56.048 0.126 0.000 1.274 90 H CB -0.312 29.491 29.762 0.067 0.000 1.364 90 H HN 0.530 nan 8.280 nan 0.000 0.490 91 D N -0.254 120.356 120.400 0.350 0.000 2.347 91 D HA -0.066 4.574 4.640 -0.000 0.000 0.215 91 D C 2.116 178.508 176.300 0.153 0.000 0.976 91 D CA 0.597 54.739 54.000 0.237 0.000 0.884 91 D CB -0.159 40.720 40.800 0.132 0.000 0.915 91 D HN 0.178 nan 8.370 nan 0.000 0.526 92 K N -0.556 119.945 120.400 0.169 0.000 2.031 92 K HA 0.095 4.415 4.320 -0.000 0.000 0.205 92 K C 1.339 177.965 176.600 0.042 0.000 1.049 92 K CA 0.960 57.292 56.287 0.075 0.000 0.939 92 K CB -0.309 32.228 32.500 0.062 0.000 0.717 92 K HN 0.124 nan 8.250 nan 0.000 0.438 93 F N -0.296 119.748 119.950 0.158 0.000 2.664 93 F HA 0.195 4.722 4.527 0.000 0.000 0.296 93 F C 1.839 177.805 175.800 0.277 0.000 1.125 93 F CA 0.462 58.614 58.000 0.253 0.000 1.444 93 F CB 0.002 39.087 39.000 0.141 0.000 1.114 93 F HN 0.032 nan 8.300 nan 0.000 0.576 94 A N -0.449 122.535 122.820 0.273 0.000 2.066 94 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 94 A C 2.159 179.825 177.584 0.137 0.000 1.157 94 A CA 0.985 53.144 52.037 0.204 0.000 0.670 94 A CB -0.344 18.807 19.000 0.251 0.000 0.804 94 A HN 0.193 nan 8.150 nan 0.000 0.453 95 E N -0.717 119.486 120.200 0.004 0.000 2.150 95 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 95 E C 0.609 177.009 176.600 -0.332 0.000 0.985 95 E CA 1.018 57.281 56.400 -0.229 0.000 0.814 95 E CB -0.207 29.239 29.700 -0.423 0.000 0.752 95 E HN 0.864 nan 8.360 nan 0.000 0.466 96 Y N -0.076 120.221 120.300 -0.005 0.000 2.462 96 Y HA 0.285 4.835 4.550 0.000 0.000 0.293 96 Y C 1.217 177.014 175.900 -0.172 0.000 1.195 96 Y CA 0.237 58.263 58.100 -0.123 0.000 1.276 96 Y CB 0.607 38.924 38.460 -0.237 0.000 1.082 96 Y HN -0.007 nan 8.280 nan 0.000 0.514 97 G N -0.189 108.717 108.800 0.176 0.000 2.334 97 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.315 97 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.315 97 G C -1.487 173.661 174.900 0.413 0.000 1.284 97 G CA -1.152 44.083 45.100 0.224 0.000 0.985 97 G HN -0.025 nan 8.290 nan 0.000 0.504 98 E N 0.008 120.409 120.200 0.335 0.000 2.290 98 E HA 0.340 4.689 4.350 -0.000 0.000 0.277 98 E C 0.209 176.873 176.600 0.106 0.000 1.035 98 E CA -0.263 56.266 56.400 0.215 0.000 0.873 98 E CB 0.416 30.208 29.700 0.154 0.000 1.029 98 E HN 0.345 nan 8.360 nan 0.000 0.419 99 I N 5.104 125.633 120.570 -0.068 0.000 2.352 99 I HA 0.017 4.187 4.170 -0.000 0.000 0.290 99 I C 1.058 177.089 176.117 -0.143 0.000 1.036 99 I CA -0.221 60.897 61.300 -0.305 0.000 1.336 99 I CB 0.913 38.660 38.000 -0.422 0.000 1.407 99 I HN 0.305 nan 8.210 nan 0.000 0.497 100 K N 3.485 123.797 120.400 -0.148 0.000 2.276 100 K HA 0.233 4.553 4.320 -0.000 0.000 0.198 100 K C -0.024 176.549 176.600 -0.045 0.000 1.052 100 K CA 0.761 57.019 56.287 -0.050 0.000 0.984 100 K CB 0.161 32.651 32.500 -0.017 0.000 0.836 100 K HN 0.488 nan 8.250 nan 0.000 0.490 101 N N -0.435 118.210 118.700 -0.092 0.000 2.367 101 N HA 0.333 5.073 4.740 -0.000 0.000 0.278 101 N C -1.405 174.051 175.510 -0.090 0.000 1.117 101 N CA -0.434 52.583 53.050 -0.055 0.000 0.867 101 N CB 2.333 40.772 38.487 -0.080 0.000 1.649 101 N HN -0.167 nan 8.380 nan 0.000 0.479 102 I N 1.967 122.539 120.570 0.004 0.000 2.468 102 I HA 0.201 4.371 4.170 -0.000 0.000 0.285 102 I C -1.034 175.192 176.117 0.182 0.000 1.039 102 I CA -0.524 60.770 61.300 -0.011 0.000 1.074 102 I CB 1.381 39.347 38.000 -0.056 0.000 1.228 102 I HN 0.320 nan 8.210 nan 0.000 0.436 103 H N 6.354 125.390 119.070 -0.057 0.000 2.541 103 H HA 0.496 5.052 4.556 -0.000 0.000 0.316 103 H C -0.976 174.307 175.328 -0.076 0.000 1.043 103 H CA -0.606 55.428 56.048 -0.025 0.000 1.232 103 H CB 1.687 31.475 29.762 0.043 0.000 1.406 103 H HN 0.263 nan 8.280 nan 0.000 0.469 104 L N 4.849 126.047 121.223 -0.041 0.000 2.457 104 L HA 0.329 4.669 4.340 -0.000 0.000 0.252 104 L C -0.831 175.944 176.870 -0.159 0.000 1.132 104 L CA -0.551 54.217 54.840 -0.119 0.000 0.938 104 L CB -0.069 41.943 42.059 -0.079 0.000 1.246 104 L HN 0.506 nan 8.230 nan 0.000 0.476 105 N N 3.530 122.083 118.700 -0.244 0.000 2.518 105 N HA 0.472 5.212 4.740 -0.000 0.000 0.283 105 N C -0.614 174.785 175.510 -0.186 0.000 1.119 105 N CA -0.251 52.682 53.050 -0.194 0.000 0.983 105 N CB 1.755 40.152 38.487 -0.150 0.000 1.139 105 N HN 0.411 nan 8.380 nan 0.000 0.465 106 L N 0.438 121.602 121.223 -0.099 0.000 2.325 106 L HA 0.263 4.603 4.340 -0.000 0.000 0.279 106 L C 0.820 177.669 176.870 -0.034 0.000 1.054 106 L CA -0.879 53.921 54.840 -0.066 0.000 0.804 106 L CB 0.902 42.927 42.059 -0.056 0.000 1.200 106 L HN 0.403 nan 8.230 nan 0.000 0.436 107 D N 2.638 123.030 120.400 -0.013 0.000 2.434 107 D HA -0.070 4.570 4.640 -0.000 0.000 0.252 107 D C 1.047 177.345 176.300 -0.002 0.000 1.185 107 D CA -0.031 53.977 54.000 0.013 0.000 0.886 107 D CB 1.001 41.824 40.800 0.039 0.000 1.148 107 D HN 0.426 nan 8.370 nan 0.000 0.483 108 R N 4.434 124.938 120.500 0.007 0.000 2.083 108 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 108 R C 2.072 178.363 176.300 -0.014 0.000 1.137 108 R CA 1.283 57.381 56.100 -0.003 0.000 0.951 108 R CB -0.441 29.865 30.300 0.009 0.000 0.851 108 R HN 0.604 nan 8.270 nan 0.000 0.434 109 R N -0.405 120.093 120.500 -0.004 0.000 2.081 109 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 109 R C 1.885 178.166 176.300 -0.030 0.000 1.131 109 R CA 2.163 58.257 56.100 -0.009 0.000 0.960 109 R CB -0.103 30.201 30.300 0.008 0.000 0.856 109 R HN 0.448 nan 8.270 nan 0.000 0.436 110 T N -5.068 109.464 114.554 -0.036 0.000 2.990 110 T HA 0.254 4.604 4.350 -0.000 0.000 0.249 110 T C 1.375 175.922 174.700 -0.256 0.000 1.039 110 T CA 0.572 62.616 62.100 -0.093 0.000 1.036 110 T CB 0.920 69.812 68.868 0.041 0.000 0.994 110 T HN 0.401 nan 8.240 nan 0.000 0.489 111 G N 0.548 109.240 108.800 -0.181 0.000 2.225 111 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 111 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 111 G C -0.044 174.719 174.900 -0.229 0.000 0.988 111 G CA 0.163 45.128 45.100 -0.224 0.000 0.625 111 G HN 0.584 nan 8.290 nan 0.000 0.527 112 Y N 0.637 120.911 120.300 -0.044 0.000 2.281 112 Y HA 0.581 5.131 4.550 -0.000 0.000 0.337 112 Y C 1.673 177.528 175.900 -0.074 0.000 1.304 112 Y CA -0.905 57.160 58.100 -0.058 0.000 1.465 112 Y CB 0.229 38.647 38.460 -0.070 0.000 1.350 112 Y HN 0.147 nan 8.280 nan 0.000 0.575 113 L N 1.919 123.207 121.223 0.107 0.000 2.499 113 L HA 0.047 4.387 4.340 -0.000 0.000 0.273 113 L C 0.228 177.070 176.870 -0.046 0.000 1.195 113 L CA -0.263 54.562 54.840 -0.025 0.000 0.882 113 L CB 0.028 42.053 42.059 -0.058 0.000 1.133 113 L HN 0.434 nan 8.230 nan 0.000 0.483 114 K N 1.921 122.254 120.400 -0.111 0.000 2.379 114 K HA 0.125 4.445 4.320 -0.000 0.000 0.284 114 K C 0.943 177.438 176.600 -0.174 0.000 1.044 114 K CA 0.095 56.328 56.287 -0.091 0.000 0.974 114 K CB 1.135 33.594 32.500 -0.068 0.000 0.962 114 K HN 0.655 nan 8.250 nan 0.000 0.474 115 G N 4.328 113.103 108.800 -0.041 0.000 3.337 115 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.226 115 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.226 115 G C -0.583 174.298 174.900 -0.032 0.000 1.295 115 G CA 0.266 45.339 45.100 -0.045 0.000 1.427 115 G HN 0.643 nan 8.290 nan 0.000 0.535 116 Y N -2.346 117.882 120.300 -0.120 0.000 2.602 116 Y HA 0.846 5.395 4.550 -0.000 0.000 0.342 116 Y C -0.279 175.469 175.900 -0.254 0.000 1.029 116 Y CA -1.575 56.353 58.100 -0.288 0.000 1.080 116 Y CB 1.295 39.501 38.460 -0.425 0.000 1.284 116 Y HN -0.090 nan 8.280 nan 0.000 0.485 117 T N 3.270 117.689 114.554 -0.225 0.000 2.894 117 T HA 0.539 4.889 4.350 -0.000 0.000 0.309 117 T C -1.280 173.328 174.700 -0.154 0.000 1.208 117 T CA -0.841 61.153 62.100 -0.178 0.000 1.016 117 T CB 1.425 70.158 68.868 -0.225 0.000 1.192 117 T HN 0.665 nan 8.240 nan 0.000 0.491 118 L N 1.968 123.175 121.223 -0.026 0.000 2.322 118 L HA 0.809 5.149 4.340 -0.000 0.000 0.281 118 L C -0.870 175.924 176.870 -0.127 0.000 1.014 118 L CA -1.165 53.671 54.840 -0.007 0.000 0.815 118 L CB 1.669 43.796 42.059 0.113 0.000 1.247 118 L HN 0.338 nan 8.230 nan 0.000 0.421 119 V N 2.116 121.923 119.914 -0.180 0.000 2.443 119 V HA 0.282 4.402 4.120 -0.000 0.000 0.293 119 V C -0.187 175.787 176.094 -0.200 0.000 1.021 119 V CA -0.568 61.545 62.300 -0.312 0.000 0.848 119 V CB 2.050 33.523 31.823 -0.582 0.000 0.998 119 V HN 0.785 nan 8.190 nan 0.000 0.424 120 E N 3.749 123.807 120.200 -0.237 0.000 2.197 120 E HA 0.552 4.902 4.350 -0.000 0.000 0.281 120 E C -1.679 174.749 176.600 -0.287 0.000 0.995 120 E CA -0.423 55.913 56.400 -0.107 0.000 0.808 120 E CB 1.119 30.785 29.700 -0.057 0.000 1.093 120 E HN 0.615 nan 8.360 nan 0.000 0.394 121 Y N 1.788 122.187 120.300 0.166 0.000 2.509 121 Y HA 0.177 4.727 4.550 0.000 0.000 0.341 121 Y C 1.144 177.186 175.900 0.236 0.000 1.038 121 Y CA -0.673 57.533 58.100 0.177 0.000 1.089 121 Y CB 1.711 40.279 38.460 0.178 0.000 1.241 121 Y HN 0.616 nan 8.280 nan 0.000 0.468 122 E N 0.180 120.599 120.200 0.366 0.000 2.208 122 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 122 E C -0.053 176.787 176.600 0.401 0.000 0.988 122 E CA 0.954 57.537 56.400 0.305 0.000 0.828 122 E CB 0.325 30.149 29.700 0.206 0.000 0.763 122 E HN 0.661 nan 8.360 nan 0.000 0.478 123 T N -3.250 111.541 114.554 0.395 0.000 2.876 123 T HA 0.109 4.459 4.350 -0.000 0.000 0.289 123 T C 0.410 175.206 174.700 0.159 0.000 1.014 123 T CA -0.863 61.445 62.100 0.346 0.000 0.986 123 T CB 1.286 70.276 68.868 0.204 0.000 1.021 123 T HN 0.069 nan 8.240 nan 0.000 0.458 124 Y N 3.065 123.261 120.300 -0.174 0.000 2.132 124 Y HA -0.218 4.332 4.550 -0.000 0.000 0.280 124 Y C 2.202 177.895 175.900 -0.346 0.000 1.193 124 Y CA 1.905 59.512 58.100 -0.823 0.000 1.157 124 Y CB -0.182 37.806 38.460 -0.787 0.000 0.966 124 Y HN 0.656 nan 8.280 nan 0.000 0.511 125 K N 0.078 120.404 120.400 -0.122 0.000 2.057 125 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 125 K C 1.978 178.433 176.600 -0.241 0.000 1.050 125 K CA 1.799 57.996 56.287 -0.150 0.000 0.935 125 K CB -0.278 32.219 32.500 -0.005 0.000 0.715 125 K HN 0.517 nan 8.250 nan 0.000 0.439 126 E N 0.688 120.770 120.200 -0.196 0.000 2.058 126 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 126 E C 2.041 178.237 176.600 -0.674 0.000 0.997 126 E CA 1.257 57.448 56.400 -0.349 0.000 0.801 126 E CB -0.097 29.475 29.700 -0.213 0.000 0.746 126 E HN 0.316 nan 8.360 nan 0.000 0.450 127 A N 1.020 123.568 122.820 -0.454 0.000 1.873 127 A HA -0.258 4.062 4.320 -0.000 0.000 0.215 127 A C 2.141 179.374 177.584 -0.585 0.000 1.186 127 A CA 1.675 53.503 52.037 -0.349 0.000 0.616 127 A CB -0.562 18.483 19.000 0.075 0.000 0.823 127 A HN 0.168 nan 8.150 nan 0.000 0.442 128 Q N 0.520 119.912 119.800 -0.681 0.000 1.998 128 Q HA -0.203 4.137 4.340 -0.000 0.000 0.209 128 Q C 2.038 177.727 176.000 -0.518 0.000 1.002 128 Q CA 3.168 58.565 55.803 -0.677 0.000 0.858 128 Q CB -0.947 27.415 28.738 -0.625 0.000 0.932 128 Q HN 0.539 nan 8.270 nan 0.000 0.416 129 A N 0.419 122.992 122.820 -0.413 0.000 1.883 129 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 129 A C 2.356 179.558 177.584 -0.638 0.000 1.186 129 A CA 2.488 54.342 52.037 -0.304 0.000 0.624 129 A CB -1.395 17.555 19.000 -0.083 0.000 0.822 129 A HN 0.683 nan 8.150 nan 0.000 0.444 130 A N -0.936 121.419 122.820 -0.774 0.000 2.019 130 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 130 A C 2.211 179.312 177.584 -0.805 0.000 1.164 130 A CA 1.849 53.195 52.037 -1.152 0.000 0.644 130 A CB -0.489 18.250 19.000 -0.435 0.000 0.805 130 A HN 0.682 nan 8.150 nan 0.000 0.449 131 M N -0.961 118.295 119.600 -0.572 0.000 2.115 131 M HA -0.087 4.393 4.480 -0.000 0.000 0.261 131 M C 2.019 178.088 176.300 -0.386 0.000 1.079 131 M CA 1.903 56.935 55.300 -0.446 0.000 1.143 131 M CB -0.226 32.044 32.600 -0.550 0.000 1.332 131 M HN 0.479 nan 8.290 nan 0.000 0.421 132 E N -0.302 119.677 120.200 -0.369 0.000 2.070 132 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 132 E C 1.765 178.211 176.600 -0.256 0.000 1.004 132 E CA 1.389 57.636 56.400 -0.254 0.000 0.805 132 E CB -0.332 29.250 29.700 -0.195 0.000 0.744 132 E HN 0.748 nan 8.360 nan 0.000 0.451 133 G N -0.327 108.236 108.800 -0.395 0.000 2.572 133 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.216 133 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.216 133 G C 1.260 175.988 174.900 -0.287 0.000 1.133 133 G CA 0.184 45.102 45.100 -0.303 0.000 0.791 133 G HN 0.112 nan 8.290 nan 0.000 0.538 134 L N -0.552 120.432 121.223 -0.400 0.000 2.920 134 L HA 0.257 4.597 4.340 -0.000 0.000 0.257 134 L C 0.738 177.492 176.870 -0.192 0.000 1.150 134 L CA -0.292 54.360 54.840 -0.313 0.000 0.959 134 L CB 0.371 42.117 42.059 -0.522 0.000 1.321 134 L HN 0.092 nan 8.230 nan 0.000 0.555 135 N N 1.290 119.886 118.700 -0.172 0.000 2.431 135 N HA 0.097 4.837 4.740 -0.000 0.000 0.265 135 N C 0.979 176.444 175.510 -0.075 0.000 1.184 135 N CA 0.982 53.968 53.050 -0.106 0.000 0.943 135 N CB 0.697 39.118 38.487 -0.110 0.000 1.080 135 N HN 0.315 nan 8.380 nan 0.000 0.477 136 G N 2.003 110.774 108.800 -0.049 0.000 2.143 136 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.249 136 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.249 136 G C -0.009 174.869 174.900 -0.037 0.000 0.981 136 G CA -0.140 44.939 45.100 -0.034 0.000 0.665 136 G HN 0.617 nan 8.290 nan 0.000 0.528 137 Q N -0.107 119.664 119.800 -0.049 0.000 2.221 137 Q HA 0.430 4.770 4.340 -0.000 0.000 0.242 137 Q C -0.855 175.126 176.000 -0.032 0.000 0.940 137 Q CA -0.549 55.227 55.803 -0.046 0.000 0.896 137 Q CB 1.069 29.767 28.738 -0.067 0.000 1.226 137 Q HN 0.255 nan 8.270 nan 0.000 0.463 138 D N 1.550 121.933 120.400 -0.028 0.000 2.249 138 D HA 0.324 4.964 4.640 -0.000 0.000 0.246 138 D C -1.050 175.237 176.300 -0.022 0.000 1.114 138 D CA -0.014 53.972 54.000 -0.023 0.000 0.854 138 D CB 0.592 41.377 40.800 -0.025 0.000 1.132 138 D HN 0.167 nan 8.370 nan 0.000 0.461 139 L N 4.683 125.897 121.223 -0.015 0.000 2.345 139 L HA 0.288 4.628 4.340 -0.000 0.000 0.274 139 L C -0.226 176.614 176.870 -0.050 0.000 0.999 139 L CA -0.588 54.246 54.840 -0.010 0.000 0.849 139 L CB 0.271 42.348 42.059 0.030 0.000 1.220 139 L HN 0.611 nan 8.230 nan 0.000 0.422 140 M N 4.288 123.834 119.600 -0.089 0.000 2.302 140 M HA -0.221 4.259 4.480 -0.000 0.000 0.200 140 M C 0.935 177.130 176.300 -0.175 0.000 0.366 140 M CA 1.165 56.356 55.300 -0.182 0.000 0.440 140 M CB -1.706 30.682 32.600 -0.355 0.000 1.475 140 M HN 0.944 nan 8.290 nan 0.000 0.905 141 G N 0.021 108.766 108.800 -0.091 0.000 2.137 141 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.237 141 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.237 141 G C -0.342 174.538 174.900 -0.032 0.000 1.002 141 G CA 0.519 45.582 45.100 -0.061 0.000 0.702 141 G HN 0.729 nan 8.290 nan 0.000 0.515 142 Q N -0.060 119.727 119.800 -0.021 0.000 2.280 142 Q HA 0.521 4.861 4.340 -0.000 0.000 0.259 142 Q C -2.918 173.088 176.000 0.010 0.000 0.964 142 Q CA -2.042 53.767 55.803 0.010 0.000 0.844 142 Q CB 2.904 31.672 28.738 0.049 0.000 1.334 142 Q HN 0.155 nan 8.270 nan 0.000 0.423 143 P HA 0.152 nan 4.420 nan 0.000 0.276 143 P C -0.420 176.888 177.300 0.013 0.000 1.243 143 P CA 0.011 63.113 63.100 0.004 0.000 0.768 143 P CB 0.408 32.108 31.700 -0.000 0.000 0.856 144 I N -0.334 120.244 120.570 0.013 0.000 2.677 144 I HA 0.527 4.697 4.170 -0.000 0.000 0.305 144 I C -0.225 175.901 176.117 0.014 0.000 0.988 144 I CA -0.576 60.740 61.300 0.026 0.000 1.260 144 I CB 1.184 39.218 38.000 0.057 0.000 1.410 144 I HN 0.087 nan 8.210 nan 0.000 0.523 145 S N 3.635 119.349 115.700 0.023 0.000 2.454 145 S HA 0.626 5.096 4.470 -0.000 0.000 0.306 145 S C -0.412 174.205 174.600 0.028 0.000 1.100 145 S CA -0.648 57.562 58.200 0.017 0.000 1.087 145 S CB 1.784 65.002 63.200 0.031 0.000 1.019 145 S HN 0.475 nan 8.310 nan 0.000 0.480 146 V N 3.468 123.383 119.914 0.002 0.000 2.448 146 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 146 V C -0.431 175.630 176.094 -0.055 0.000 1.025 146 V CA -0.675 61.627 62.300 0.004 0.000 0.859 146 V CB 1.593 33.410 31.823 -0.010 0.000 0.988 146 V HN 0.813 nan 8.190 nan 0.000 0.431 147 D N 1.551 121.943 120.400 -0.013 0.000 2.559 147 D HA 0.340 4.980 4.640 -0.000 0.000 0.250 147 D C -0.872 175.414 176.300 -0.023 0.000 1.135 147 D CA -0.514 53.459 54.000 -0.046 0.000 0.955 147 D CB 2.058 42.906 40.800 0.080 0.000 1.442 147 D HN 0.454 nan 8.370 nan 0.000 0.471 148 W N 0.431 121.791 121.300 0.102 0.000 2.231 148 W HA 0.058 4.718 4.660 -0.000 0.000 0.341 148 W C 1.695 178.258 176.519 0.073 0.000 1.298 148 W CA -0.579 56.846 57.345 0.133 0.000 1.266 148 W CB 0.441 29.992 29.460 0.151 0.000 1.172 148 W HN 0.371 nan 8.180 nan 0.000 0.568 149 C N 2.778 122.267 119.300 0.315 0.000 2.519 149 C HA 0.209 4.669 4.460 -0.000 0.000 0.281 149 C C 0.625 175.310 174.990 -0.508 0.000 1.331 149 C CA 0.124 59.066 59.018 -0.127 0.000 1.725 149 C CB -0.984 26.671 27.740 -0.141 0.000 2.079 149 C HN 0.454 nan 8.230 nan 0.000 0.496 150 F N -0.289 119.760 119.950 0.165 0.000 2.561 150 F HA 0.662 5.188 4.527 -0.000 0.000 0.321 150 F C 0.011 175.846 175.800 0.059 0.000 1.065 150 F CA -0.668 57.370 58.000 0.064 0.000 0.934 150 F CB 1.437 40.447 39.000 0.017 0.000 1.215 150 F HN -0.274 nan 8.300 nan 0.000 0.471 151 V N 2.203 122.230 119.914 0.188 0.000 2.962 151 V HA 0.382 4.502 4.120 -0.000 0.000 0.313 151 V C 0.617 176.744 176.094 0.053 0.000 1.099 151 V CA -0.753 61.596 62.300 0.083 0.000 0.971 151 V CB 2.314 34.174 31.823 0.062 0.000 1.028 151 V HN 0.753 nan 8.190 nan 0.000 0.430 152 R N 1.384 121.891 120.500 0.012 0.000 2.115 152 R HA 0.228 4.568 4.340 -0.000 0.000 0.230 152 R C 0.799 177.098 176.300 -0.000 0.000 1.111 152 R CA 1.392 57.489 56.100 -0.006 0.000 0.976 152 R CB 0.101 30.389 30.300 -0.020 0.000 0.870 152 R HN 0.909 nan 8.270 nan 0.000 0.445 153 G N -1.093 107.711 108.800 0.007 0.000 2.664 153 G HA2 0.314 4.274 3.960 -0.000 0.000 0.303 153 G HA3 0.314 4.274 3.960 -0.000 0.000 0.303 153 G C -2.776 172.130 174.900 0.009 0.000 1.243 153 G CA -0.860 44.244 45.100 0.006 0.000 0.826 153 G HN -0.056 nan 8.290 nan 0.000 0.498 154 P HA 0.492 nan 4.420 nan 0.000 0.281 154 P C -2.321 174.983 177.300 0.006 0.000 1.249 154 P CA -0.854 62.249 63.100 0.004 0.000 0.810 154 P CB 0.329 32.030 31.700 0.001 0.000 1.008 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 63.105 63.100 0.009 0.000 0.800 155 P CB 0.000 31.705 31.700 0.008 0.000 0.726