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 1jmt_1_A DATA FIRST_RESID 43 DATA SEQUENCE SQTIALLNIY RNPQXXXXXX DGLRSAVSDV EMQEHYDEFF EEVFTEMEEK DATA SEQUENCE YGEVEEMNVC DNLGDHLVGN VYVKFRREED AEKAVIDLNN RWFNGQPIHA DATA SEQUENCE ELSP 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 43 S HA 0.000 nan 4.470 nan 0.000 0.327 43 S C 0.000 174.632 174.600 0.053 0.000 1.055 43 S CA 0.000 58.222 58.200 0.037 0.000 1.107 43 S CB 0.000 63.225 63.200 0.042 0.000 0.593 44 Q N 0.919 120.763 119.800 0.074 0.000 2.282 44 Q HA 0.231 4.570 4.340 -0.001 0.000 0.206 44 Q C -0.239 175.863 176.000 0.170 0.000 0.878 44 Q CA 0.261 56.135 55.803 0.118 0.000 0.944 44 Q CB 0.874 29.676 28.738 0.108 0.000 1.100 44 Q HN 0.621 nan 8.270 nan 0.000 0.509 45 T N 2.052 116.683 114.554 0.129 0.000 2.794 45 T HA 0.568 4.917 4.350 -0.001 0.000 0.280 45 T C -0.086 174.702 174.700 0.148 0.000 0.987 45 T CA -0.581 61.604 62.100 0.142 0.000 0.993 45 T CB 1.077 70.018 68.868 0.122 0.000 0.939 45 T HN 0.187 nan 8.240 nan 0.000 0.449 46 I N -0.354 120.308 120.570 0.153 0.000 2.797 46 I HA 0.970 5.139 4.170 -0.001 0.000 0.307 46 I C -0.765 175.365 176.117 0.022 0.000 1.033 46 I CA -1.528 59.827 61.300 0.091 0.000 1.071 46 I CB 1.923 39.983 38.000 0.099 0.000 1.255 46 I HN 0.645 nan 8.210 nan 0.000 0.445 47 A N 5.828 128.603 122.820 -0.075 0.000 2.356 47 A HA 0.759 5.078 4.320 -0.001 0.000 0.310 47 A C -0.958 176.485 177.584 -0.236 0.000 1.075 47 A CA -0.634 51.215 52.037 -0.313 0.000 0.746 47 A CB 1.282 20.087 19.000 -0.324 0.000 1.221 47 A HN 0.748 nan 8.150 nan 0.000 0.443 48 L N 3.691 124.746 121.223 -0.281 0.000 2.277 48 L HA 0.339 4.678 4.340 -0.001 0.000 0.284 48 L C -0.657 176.126 176.870 -0.145 0.000 1.028 48 L CA -0.356 54.384 54.840 -0.167 0.000 0.835 48 L CB 0.890 42.844 42.059 -0.174 0.000 1.215 48 L HN 0.598 nan 8.230 nan 0.000 0.425 49 L N 4.320 125.502 121.223 -0.068 0.000 2.418 49 L HA 0.141 4.480 4.340 -0.001 0.000 0.274 49 L C 0.881 177.755 176.870 0.008 0.000 1.135 49 L CA -0.054 54.761 54.840 -0.041 0.000 0.870 49 L CB -0.152 41.890 42.059 -0.027 0.000 1.154 49 L HN 0.735 nan 8.230 nan 0.000 0.462 50 N N 2.143 120.848 118.700 0.009 0.000 2.696 50 N HA -0.271 4.468 4.740 -0.001 0.000 0.249 50 N C 1.059 176.615 175.510 0.076 0.000 1.090 50 N CA 0.367 53.443 53.050 0.042 0.000 0.716 50 N CB -0.708 37.793 38.487 0.024 0.000 1.020 50 N HN 0.679 nan 8.380 nan 0.000 0.548 51 I N -0.380 120.238 120.570 0.081 0.000 2.617 51 I HA -0.157 4.012 4.170 -0.001 0.000 0.256 51 I C 0.566 176.791 176.117 0.181 0.000 1.167 51 I CA 0.697 62.067 61.300 0.116 0.000 1.469 51 I CB 0.119 38.112 38.000 -0.012 0.000 1.098 51 I HN 0.232 nan 8.210 nan 0.000 0.436 52 Y N 3.226 123.488 120.300 -0.064 0.000 2.556 52 Y HA 0.371 4.921 4.550 -0.000 0.000 0.352 52 Y C -0.096 175.725 175.900 -0.132 0.000 1.006 52 Y CA -0.760 57.141 58.100 -0.332 0.000 1.277 52 Y CB -0.089 38.112 38.460 -0.432 0.000 1.136 52 Y HN 0.004 nan 8.280 nan 0.000 0.523 53 R N 3.402 123.644 120.500 -0.430 0.000 2.720 53 R HA 0.437 4.776 4.340 -0.001 0.000 0.272 53 R C -0.806 175.206 176.300 -0.480 0.000 0.991 53 R CA -1.165 54.741 56.100 -0.323 0.000 1.010 53 R CB 0.812 31.052 30.300 -0.101 0.000 1.141 53 R HN 0.682 nan 8.270 nan 0.000 0.494 54 N N 1.026 119.539 118.700 -0.312 0.000 3.091 54 N HA 0.194 4.933 4.740 -0.001 0.000 0.185 54 N C -2.379 173.035 175.510 -0.158 0.000 1.398 54 N CA -0.596 52.279 53.050 -0.292 0.000 0.938 54 N CB 0.368 38.632 38.487 -0.370 0.000 1.605 54 N HN 0.219 nan 8.380 nan 0.000 0.597 55 P HA -0.161 nan 4.420 nan 0.000 0.201 55 P C 0.083 177.347 177.300 -0.060 0.000 1.046 55 P CA 1.546 64.604 63.100 -0.070 0.000 0.942 55 P CB 0.245 31.912 31.700 -0.055 0.000 0.733 64 G N 1.990 110.788 108.800 -0.003 0.000 2.803 64 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.227 64 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.227 64 G C 1.610 176.508 174.900 -0.004 0.000 1.129 64 G CA 2.271 47.369 45.100 -0.003 0.000 0.755 64 G HN 0.349 nan 8.290 nan 0.000 0.634 65 L N 0.290 121.511 121.223 -0.003 0.000 2.156 65 L HA 0.175 4.514 4.340 -0.001 0.000 0.208 65 L C 2.833 179.700 176.870 -0.004 0.000 1.095 65 L CA 1.674 56.512 54.840 -0.003 0.000 0.770 65 L CB -0.452 41.605 42.059 -0.002 0.000 0.914 65 L HN 0.207 nan 8.230 nan 0.000 0.439 66 R N -1.036 119.461 120.500 -0.005 0.000 2.096 66 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 66 R C 2.276 178.571 176.300 -0.009 0.000 1.127 66 R CA 1.403 57.500 56.100 -0.006 0.000 0.968 66 R CB -0.385 29.912 30.300 -0.006 0.000 0.861 66 R HN 0.385 nan 8.270 nan 0.000 0.440 67 S N 0.693 116.387 115.700 -0.009 0.000 2.356 67 S HA -0.140 4.329 4.470 -0.001 0.000 0.223 67 S C 2.071 176.662 174.600 -0.015 0.000 1.032 67 S CA 1.267 59.459 58.200 -0.012 0.000 1.005 67 S CB -0.165 63.030 63.200 -0.009 0.000 0.867 67 S HN 0.479 nan 8.310 nan 0.000 0.449 68 A N 1.098 123.912 122.820 -0.011 0.000 1.902 68 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 68 A C 2.337 179.915 177.584 -0.010 0.000 1.181 68 A CA 1.504 53.534 52.037 -0.011 0.000 0.623 68 A CB -0.908 18.087 19.000 -0.007 0.000 0.818 68 A HN 0.341 nan 8.150 nan 0.000 0.443 69 V N -0.395 119.514 119.914 -0.008 0.000 2.343 69 V HA -0.206 3.914 4.120 -0.001 0.000 0.247 69 V C 2.820 178.910 176.094 -0.007 0.000 1.051 69 V CA 2.291 64.589 62.300 -0.004 0.000 1.036 69 V CB -0.703 31.118 31.823 -0.003 0.000 0.654 69 V HN 0.674 nan 8.190 nan 0.000 0.451 70 S N -0.383 115.308 115.700 -0.015 0.000 2.368 70 S HA -0.227 4.242 4.470 -0.001 0.000 0.225 70 S C 1.774 176.353 174.600 -0.036 0.000 1.030 70 S CA 1.768 59.953 58.200 -0.026 0.000 0.999 70 S CB -0.428 62.754 63.200 -0.031 0.000 0.844 70 S HN 0.650 nan 8.310 nan 0.000 0.459 71 D N 0.845 121.222 120.400 -0.038 0.000 2.097 71 D HA -0.077 4.562 4.640 -0.001 0.000 0.195 71 D C 2.154 178.438 176.300 -0.026 0.000 0.989 71 D CA 1.295 55.266 54.000 -0.049 0.000 0.827 71 D CB -0.678 40.097 40.800 -0.043 0.000 0.966 71 D HN 0.322 nan 8.370 nan 0.000 0.456 72 V N 1.573 121.482 119.914 -0.008 0.000 2.295 72 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 72 V C 2.321 178.436 176.094 0.035 0.000 1.049 72 V CA 1.760 64.066 62.300 0.011 0.000 1.024 72 V CB -0.536 31.294 31.823 0.011 0.000 0.648 72 V HN 0.215 nan 8.190 nan 0.000 0.447 73 E N -0.362 119.858 120.200 0.033 0.000 2.110 73 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 73 E C 2.247 178.906 176.600 0.099 0.000 0.988 73 E CA 1.422 57.858 56.400 0.060 0.000 0.804 73 E CB -0.239 29.480 29.700 0.033 0.000 0.745 73 E HN 0.539 nan 8.360 nan 0.000 0.458 74 M N 0.487 120.121 119.600 0.055 0.000 2.086 74 M HA -0.213 4.266 4.480 -0.001 0.000 0.261 74 M C 2.518 178.932 176.300 0.191 0.000 1.067 74 M CA 1.428 56.782 55.300 0.089 0.000 1.116 74 M CB -0.223 32.360 32.600 -0.029 0.000 1.348 74 M HN 0.016 nan 8.290 nan 0.000 0.407 75 Q N 1.068 120.931 119.800 0.103 0.000 2.096 75 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 75 Q C 1.546 177.668 176.000 0.203 0.000 0.982 75 Q CA 1.911 57.781 55.803 0.113 0.000 0.850 75 Q CB -0.142 28.613 28.738 0.028 0.000 0.901 75 Q HN 0.536 nan 8.270 nan 0.000 0.422 76 E N -1.083 119.220 120.200 0.171 0.000 2.106 76 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 76 E C 1.961 178.702 176.600 0.234 0.000 0.984 76 E CA 0.958 57.459 56.400 0.169 0.000 0.806 76 E CB -0.323 29.451 29.700 0.124 0.000 0.750 76 E HN 0.525 nan 8.360 nan 0.000 0.458 77 H N -0.019 119.167 119.070 0.195 0.000 2.428 77 H HA -0.136 4.419 4.556 -0.001 0.000 0.296 77 H C 1.836 177.381 175.328 0.361 0.000 1.062 77 H CA 1.219 57.411 56.048 0.240 0.000 1.350 77 H CB 0.004 29.887 29.762 0.200 0.000 1.403 77 H HN 0.236 nan 8.280 nan 0.000 0.533 78 Y N 1.843 122.345 120.300 0.337 0.000 2.163 78 Y HA -0.165 4.383 4.550 -0.004 0.000 0.288 78 Y C 2.053 178.089 175.900 0.226 0.000 1.136 78 Y CA 1.892 60.152 58.100 0.266 0.000 1.147 78 Y CB -0.148 38.413 38.460 0.167 0.000 0.987 78 Y HN 0.147 nan 8.280 nan 0.000 0.509 79 D N 0.165 120.752 120.400 0.312 0.000 2.144 79 D HA -0.201 4.439 4.640 -0.001 0.000 0.200 79 D C 1.989 178.368 176.300 0.131 0.000 0.978 79 D CA 1.553 55.656 54.000 0.171 0.000 0.833 79 D CB -0.356 40.523 40.800 0.132 0.000 0.961 79 D HN 0.634 nan 8.370 nan 0.000 0.470 80 E N -0.206 120.070 120.200 0.127 0.000 2.077 80 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 80 E C 2.023 178.686 176.600 0.104 0.000 0.989 80 E CA 0.543 56.999 56.400 0.093 0.000 0.800 80 E CB -0.203 29.534 29.700 0.063 0.000 0.746 80 E HN 0.192 nan 8.360 nan 0.000 0.452 81 F N 0.479 120.403 119.950 -0.044 0.000 2.102 81 F HA -0.178 4.347 4.527 -0.002 0.000 0.298 81 F C 1.947 177.741 175.800 -0.010 0.000 1.105 81 F CA 1.687 59.682 58.000 -0.008 0.000 1.239 81 F CB -0.582 38.429 39.000 0.018 0.000 0.991 81 F HN 0.097 nan 8.300 nan 0.000 0.474 82 F N 1.302 121.143 119.950 -0.182 0.000 2.043 82 F HA -0.263 4.265 4.527 0.001 0.000 0.297 82 F C 2.760 178.472 175.800 -0.147 0.000 1.121 82 F CA 2.263 60.109 58.000 -0.257 0.000 1.199 82 F CB -0.609 38.225 39.000 -0.277 0.000 0.968 82 F HN 0.051 nan 8.300 nan 0.000 0.478 83 E N 0.680 121.025 120.200 0.241 0.000 2.085 83 E HA -0.305 4.044 4.350 -0.001 0.000 0.194 83 E C 2.064 178.717 176.600 0.088 0.000 0.994 83 E CA 1.716 58.236 56.400 0.199 0.000 0.801 83 E CB -0.364 29.417 29.700 0.135 0.000 0.743 83 E HN 0.544 nan 8.360 nan 0.000 0.453 84 E N 0.024 120.218 120.200 -0.011 0.000 2.070 84 E HA -0.145 4.204 4.350 -0.001 0.000 0.197 84 E C 2.131 178.672 176.600 -0.099 0.000 1.004 84 E CA 1.787 58.159 56.400 -0.048 0.000 0.805 84 E CB -0.177 29.485 29.700 -0.062 0.000 0.744 84 E HN 0.150 nan 8.360 nan 0.000 0.451 85 V N 0.182 119.928 119.914 -0.280 0.000 2.346 85 V HA -0.128 3.991 4.120 -0.001 0.000 0.244 85 V C 2.061 178.039 176.094 -0.193 0.000 1.037 85 V CA 1.666 63.778 62.300 -0.313 0.000 1.029 85 V CB -0.702 30.749 31.823 -0.620 0.000 0.663 85 V HN 0.313 nan 8.190 nan 0.000 0.454 86 F N 1.694 121.442 119.950 -0.336 0.000 2.065 86 F HA -0.276 4.252 4.527 0.001 0.000 0.298 86 F C 2.496 178.239 175.800 -0.095 0.000 1.112 86 F CA 2.539 60.401 58.000 -0.231 0.000 1.212 86 F CB -0.758 38.154 39.000 -0.146 0.000 0.975 86 F HN 0.111 nan 8.300 nan 0.000 0.476 87 T N -0.287 114.279 114.554 0.020 0.000 2.665 87 T HA -0.287 4.062 4.350 -0.001 0.000 0.268 87 T C 1.702 176.319 174.700 -0.137 0.000 1.035 87 T CA 1.818 63.887 62.100 -0.050 0.000 1.151 87 T CB -0.429 68.469 68.868 0.050 0.000 0.862 87 T HN 0.305 nan 8.240 nan 0.000 0.438 88 E N 0.690 120.830 120.200 -0.099 0.000 2.077 88 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 88 E C 2.119 178.651 176.600 -0.113 0.000 0.989 88 E CA 1.093 57.435 56.400 -0.096 0.000 0.800 88 E CB -0.312 29.372 29.700 -0.028 0.000 0.746 88 E HN 0.254 nan 8.360 nan 0.000 0.452 89 M N 0.528 120.077 119.600 -0.086 0.000 2.108 89 M HA -0.133 4.346 4.480 -0.001 0.000 0.261 89 M C 1.983 178.294 176.300 0.018 0.000 1.066 89 M CA 1.638 56.982 55.300 0.073 0.000 1.107 89 M CB -0.936 31.594 32.600 -0.118 0.000 1.356 89 M HN 0.219 nan 8.290 nan 0.000 0.406 90 E N -0.597 119.451 120.200 -0.254 0.000 2.112 90 E HA -0.135 4.214 4.350 -0.001 0.000 0.190 90 E C 2.028 178.550 176.600 -0.130 0.000 0.979 90 E CA 0.472 56.746 56.400 -0.211 0.000 0.814 90 E CB -0.006 29.462 29.700 -0.386 0.000 0.762 90 E HN 0.431 nan 8.360 nan 0.000 0.460 91 E N 1.182 121.289 120.200 -0.154 0.000 2.047 91 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 91 E C 1.659 178.150 176.600 -0.182 0.000 0.987 91 E CA 1.172 57.490 56.400 -0.137 0.000 0.799 91 E CB 0.195 29.820 29.700 -0.124 0.000 0.752 91 E HN 0.147 nan 8.360 nan 0.000 0.449 92 K N -1.583 118.631 120.400 -0.310 0.000 2.370 92 K HA 0.079 4.398 4.320 -0.001 0.000 0.194 92 K C 1.644 177.927 176.600 -0.529 0.000 1.070 92 K CA 0.138 56.136 56.287 -0.483 0.000 0.998 92 K CB 0.481 32.548 32.500 -0.723 0.000 0.911 92 K HN 0.142 nan 8.250 nan 0.000 0.533 93 Y N 0.034 120.307 120.300 -0.045 0.000 2.535 93 Y HA 0.243 4.792 4.550 -0.002 0.000 0.266 93 Y C 1.027 176.838 175.900 -0.149 0.000 1.088 93 Y CA -0.135 57.885 58.100 -0.133 0.000 1.285 93 Y CB 1.573 39.915 38.460 -0.196 0.000 1.166 93 Y HN 0.076 nan 8.280 nan 0.000 0.525 94 G N 0.723 109.609 108.800 0.143 0.000 2.369 94 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.307 94 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.307 94 G C -1.649 173.398 174.900 0.246 0.000 1.327 94 G CA -1.136 44.049 45.100 0.143 0.000 0.963 94 G HN 0.008 nan 8.290 nan 0.000 0.590 95 E N -0.505 119.803 120.200 0.180 0.000 2.417 95 E HA 0.379 4.729 4.350 -0.001 0.000 0.261 95 E C 0.086 176.771 176.600 0.141 0.000 1.000 95 E CA -0.335 56.139 56.400 0.123 0.000 0.919 95 E CB 0.712 30.469 29.700 0.095 0.000 0.955 95 E HN 0.428 nan 8.360 nan 0.000 0.455 96 V N 5.359 125.267 119.914 -0.010 0.000 2.407 96 V HA 0.049 4.168 4.120 -0.001 0.000 0.278 96 V C 1.073 177.198 176.094 0.051 0.000 1.037 96 V CA -0.104 62.132 62.300 -0.106 0.000 0.900 96 V CB 1.335 33.035 31.823 -0.206 0.000 0.983 96 V HN 0.899 nan 8.190 nan 0.000 0.459 97 E N 3.611 123.824 120.200 0.021 0.000 2.075 97 E HA 0.081 4.430 4.350 -0.001 0.000 0.190 97 E C 0.287 176.928 176.600 0.069 0.000 0.969 97 E CA 0.702 57.136 56.400 0.058 0.000 0.815 97 E CB 0.483 30.211 29.700 0.047 0.000 0.776 97 E HN 0.823 nan 8.360 nan 0.000 0.457 98 E N -0.035 120.190 120.200 0.043 0.000 2.366 98 E HA 0.423 4.772 4.350 -0.001 0.000 0.278 98 E C -1.317 175.315 176.600 0.054 0.000 0.923 98 E CA -0.560 55.880 56.400 0.066 0.000 0.761 98 E CB 2.566 32.296 29.700 0.049 0.000 1.231 98 E HN 0.041 nan 8.360 nan 0.000 0.443 99 M N 2.542 122.213 119.600 0.118 0.000 2.413 99 M HA 0.481 4.960 4.480 -0.001 0.000 0.287 99 M C -2.261 174.154 176.300 0.193 0.000 1.186 99 M CA -0.535 54.811 55.300 0.077 0.000 0.927 99 M CB 2.240 34.832 32.600 -0.013 0.000 1.715 99 M HN 0.528 nan 8.290 nan 0.000 0.478 100 N N 2.066 120.859 118.700 0.155 0.000 2.367 100 N HA 0.613 5.352 4.740 -0.001 0.000 0.278 100 N C -2.345 173.301 175.510 0.227 0.000 1.117 100 N CA -0.424 52.797 53.050 0.286 0.000 0.867 100 N CB 2.686 41.318 38.487 0.241 0.000 1.649 100 N HN 0.399 nan 8.380 nan 0.000 0.479 101 V N 2.437 122.531 119.914 0.301 0.000 2.347 101 V HA 0.443 4.562 4.120 -0.001 0.000 0.280 101 V C 0.115 176.378 176.094 0.281 0.000 1.021 101 V CA -0.635 61.781 62.300 0.194 0.000 0.847 101 V CB 0.568 32.377 31.823 -0.023 0.000 0.990 101 V HN 0.795 nan 8.190 nan 0.000 0.444 102 C N 3.170 122.615 119.300 0.242 0.000 2.347 102 C HA 0.524 4.983 4.460 -0.001 0.000 0.366 102 C C 0.359 175.480 174.990 0.219 0.000 1.241 102 C CA -0.422 58.736 59.018 0.233 0.000 2.360 102 C CB 1.114 29.011 27.740 0.261 0.000 2.290 102 C HN 0.890 nan 8.230 nan 0.000 0.587 103 D N 0.404 120.902 120.400 0.164 0.000 2.408 103 D HA 0.233 4.872 4.640 -0.001 0.000 0.261 103 D C 0.699 177.041 176.300 0.068 0.000 1.190 103 D CA -0.216 53.858 54.000 0.123 0.000 0.910 103 D CB 0.089 40.919 40.800 0.050 0.000 1.097 103 D HN 0.358 nan 8.370 nan 0.000 0.522 104 N N 2.529 121.280 118.700 0.084 0.000 2.005 104 N HA -0.156 4.583 4.740 -0.001 0.000 0.199 104 N C 1.527 177.051 175.510 0.023 0.000 1.054 104 N CA 1.215 54.303 53.050 0.062 0.000 0.864 104 N CB -0.126 38.399 38.487 0.063 0.000 1.063 104 N HN 0.487 nan 8.380 nan 0.000 0.428 105 L N -0.853 120.373 121.223 0.004 0.000 2.558 105 L HA 0.181 4.520 4.340 -0.001 0.000 0.225 105 L C 1.140 177.981 176.870 -0.049 0.000 1.128 105 L CA 0.386 55.217 54.840 -0.015 0.000 0.868 105 L CB -0.142 41.910 42.059 -0.012 0.000 1.006 105 L HN 0.436 nan 8.230 nan 0.000 0.454 106 G N 0.733 109.480 108.800 -0.088 0.000 2.157 106 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.239 106 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.239 106 G C 0.276 175.004 174.900 -0.287 0.000 0.982 106 G CA 0.455 45.450 45.100 -0.176 0.000 0.650 106 G HN 0.547 nan 8.290 nan 0.000 0.527 107 D N -0.740 119.544 120.400 -0.194 0.000 2.363 107 D HA 0.206 4.845 4.640 -0.001 0.000 0.214 107 D C 1.230 177.504 176.300 -0.044 0.000 1.093 107 D CA 0.096 54.021 54.000 -0.124 0.000 0.837 107 D CB -0.514 40.269 40.800 -0.029 0.000 0.948 107 D HN 0.538 nan 8.370 nan 0.000 0.507 108 H N -0.553 118.551 119.070 0.056 0.000 3.612 108 H HA -0.181 4.374 4.556 -0.002 0.000 0.212 108 H C 1.234 176.589 175.328 0.045 0.000 1.041 108 H CA 1.258 57.358 56.048 0.086 0.000 1.205 108 H CB -1.578 28.225 29.762 0.068 0.000 1.159 108 H HN 0.323 nan 8.280 nan 0.000 0.323 109 L N -0.056 121.218 121.223 0.086 0.000 2.131 109 L HA 0.074 4.413 4.340 -0.001 0.000 0.206 109 L C 0.898 177.754 176.870 -0.023 0.000 1.087 109 L CA 1.031 55.878 54.840 0.011 0.000 0.767 109 L CB 0.263 42.324 42.059 0.004 0.000 0.917 109 L HN -0.066 nan 8.230 nan 0.000 0.441 110 V N -1.006 118.925 119.914 0.028 0.000 2.888 110 V HA 0.797 4.916 4.120 -0.001 0.000 0.309 110 V C -0.250 175.915 176.094 0.119 0.000 1.114 110 V CA -0.596 61.727 62.300 0.038 0.000 0.940 110 V CB 1.816 33.653 31.823 0.023 0.000 1.021 110 V HN 0.149 nan 8.190 nan 0.000 0.426 111 G N 1.866 110.769 108.800 0.171 0.000 2.718 111 G HA2 0.578 4.537 3.960 -0.001 0.000 0.295 111 G HA3 0.578 4.537 3.960 -0.001 0.000 0.295 111 G C -1.559 173.432 174.900 0.151 0.000 1.421 111 G CA -0.676 44.546 45.100 0.202 0.000 0.902 111 G HN 0.489 nan 8.290 nan 0.000 0.501 112 N N -1.021 117.744 118.700 0.108 0.000 2.458 112 N HA 0.634 5.374 4.740 -0.001 0.000 0.271 112 N C -0.555 174.935 175.510 -0.034 0.000 1.210 112 N CA -0.373 52.663 53.050 -0.023 0.000 0.978 112 N CB 2.051 40.452 38.487 -0.144 0.000 1.206 112 N HN 0.243 nan 8.380 nan 0.000 0.536 113 V N 1.517 121.310 119.914 -0.201 0.000 2.604 113 V HA 0.393 4.512 4.120 -0.001 0.000 0.305 113 V C -1.246 174.625 176.094 -0.371 0.000 1.043 113 V CA -0.588 61.625 62.300 -0.146 0.000 0.888 113 V CB 0.939 32.699 31.823 -0.105 0.000 0.995 113 V HN 0.486 nan 8.190 nan 0.000 0.429 114 Y N 2.845 123.127 120.300 -0.030 0.000 2.376 114 Y HA 0.704 5.252 4.550 -0.002 0.000 0.340 114 Y C -0.170 175.677 175.900 -0.088 0.000 0.965 114 Y CA -0.870 57.209 58.100 -0.036 0.000 1.078 114 Y CB 2.282 40.740 38.460 -0.004 0.000 1.193 114 Y HN 0.336 nan 8.280 nan 0.000 0.452 115 V N 3.883 123.795 119.914 -0.003 0.000 2.483 115 V HA 0.353 4.473 4.120 -0.001 0.000 0.297 115 V C -0.592 175.386 176.094 -0.193 0.000 1.027 115 V CA -1.366 60.818 62.300 -0.193 0.000 0.855 115 V CB 1.690 33.272 31.823 -0.403 0.000 0.995 115 V HN 0.621 nan 8.190 nan 0.000 0.424 116 K N 4.701 125.000 120.400 -0.169 0.000 2.281 116 K HA 0.537 4.856 4.320 -0.001 0.000 0.272 116 K C -1.083 175.432 176.600 -0.142 0.000 1.048 116 K CA -0.419 55.828 56.287 -0.067 0.000 0.898 116 K CB 0.538 33.041 32.500 0.005 0.000 1.128 116 K HN 0.464 nan 8.250 nan 0.000 0.460 117 F N 2.325 122.290 119.950 0.025 0.000 2.382 117 F HA 0.248 4.775 4.527 -0.000 0.000 0.331 117 F C 1.863 177.676 175.800 0.022 0.000 1.121 117 F CA -0.286 57.724 58.000 0.017 0.000 1.183 117 F CB 0.986 39.986 39.000 0.000 0.000 1.207 117 F HN 0.558 nan 8.300 nan 0.000 0.555 118 R N 0.942 121.571 120.500 0.214 0.000 2.115 118 R HA 0.024 4.364 4.340 -0.001 0.000 0.230 118 R C 0.035 176.405 176.300 0.115 0.000 1.111 118 R CA 1.093 57.271 56.100 0.129 0.000 0.976 118 R CB 0.184 30.546 30.300 0.103 0.000 0.870 118 R HN 0.581 nan 8.270 nan 0.000 0.445 119 R N 0.274 120.854 120.500 0.135 0.000 2.387 119 R HA 0.071 4.410 4.340 -0.001 0.000 0.314 119 R C 0.188 176.517 176.300 0.049 0.000 0.958 119 R CA -0.287 55.854 56.100 0.069 0.000 0.846 119 R CB 1.620 31.940 30.300 0.032 0.000 1.147 119 R HN 0.166 nan 8.270 nan 0.000 0.447 120 E N 2.553 122.772 120.200 0.033 0.000 2.160 120 E HA -0.259 4.090 4.350 -0.001 0.000 0.195 120 E C 0.500 177.080 176.600 -0.034 0.000 0.991 120 E CA 1.686 58.095 56.400 0.015 0.000 0.810 120 E CB 0.357 30.064 29.700 0.012 0.000 0.742 120 E HN 0.593 nan 8.360 nan 0.000 0.466 121 E N 0.454 120.628 120.200 -0.044 0.000 2.051 121 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 121 E C 1.913 178.429 176.600 -0.141 0.000 0.991 121 E CA 1.412 57.769 56.400 -0.073 0.000 0.799 121 E CB -0.051 29.617 29.700 -0.053 0.000 0.748 121 E HN 0.310 nan 8.360 nan 0.000 0.449 122 D N 0.581 120.869 120.400 -0.187 0.000 2.123 122 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 122 D C 1.943 177.859 176.300 -0.640 0.000 0.992 122 D CA 1.355 55.128 54.000 -0.380 0.000 0.833 122 D CB -0.295 40.258 40.800 -0.413 0.000 0.954 122 D HN 0.188 nan 8.370 nan 0.000 0.455 123 A N 1.343 123.864 122.820 -0.497 0.000 1.865 123 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 123 A C 2.094 179.527 177.584 -0.251 0.000 1.191 123 A CA 1.656 53.486 52.037 -0.344 0.000 0.623 123 A CB -0.638 18.376 19.000 0.024 0.000 0.826 123 A HN 0.226 nan 8.150 nan 0.000 0.444 124 E N -0.315 119.782 120.200 -0.171 0.000 2.110 124 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 124 E C 2.027 178.527 176.600 -0.167 0.000 0.988 124 E CA 1.360 57.681 56.400 -0.132 0.000 0.804 124 E CB -0.147 29.500 29.700 -0.087 0.000 0.745 124 E HN 0.592 nan 8.360 nan 0.000 0.458 125 K N 0.325 120.603 120.400 -0.203 0.000 2.167 125 K HA 0.014 4.333 4.320 -0.001 0.000 0.203 125 K C 2.150 178.579 176.600 -0.286 0.000 1.052 125 K CA 0.722 56.899 56.287 -0.184 0.000 0.956 125 K CB 0.042 32.464 32.500 -0.131 0.000 0.735 125 K HN 0.025 nan 8.250 nan 0.000 0.451 126 A N 1.141 123.666 122.820 -0.493 0.000 1.877 126 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 126 A C 2.336 179.569 177.584 -0.586 0.000 1.186 126 A CA 1.330 52.820 52.037 -0.912 0.000 0.620 126 A CB -0.707 17.704 19.000 -0.980 0.000 0.822 126 A HN 0.042 nan 8.150 nan 0.000 0.443 127 V N 0.404 120.114 119.914 -0.340 0.000 2.282 127 V HA -0.326 3.793 4.120 -0.001 0.000 0.249 127 V C 2.449 178.433 176.094 -0.184 0.000 1.057 127 V CA 2.285 64.458 62.300 -0.212 0.000 1.032 127 V CB -0.780 30.964 31.823 -0.132 0.000 0.645 127 V HN 0.586 nan 8.190 nan 0.000 0.447 128 I N 0.239 120.709 120.570 -0.166 0.000 2.142 128 I HA -0.269 3.900 4.170 -0.001 0.000 0.240 128 I C 2.377 178.423 176.117 -0.119 0.000 1.078 128 I CA 2.278 63.505 61.300 -0.122 0.000 1.343 128 I CB -0.498 37.444 38.000 -0.098 0.000 1.046 128 I HN 0.373 nan 8.210 nan 0.000 0.405 129 D N 0.951 121.276 120.400 -0.124 0.000 2.117 129 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 129 D C 2.232 178.494 176.300 -0.063 0.000 0.982 129 D CA 1.213 55.183 54.000 -0.050 0.000 0.828 129 D CB -0.054 40.806 40.800 0.100 0.000 0.967 129 D HN 0.204 nan 8.370 nan 0.000 0.464 130 L N 0.268 121.400 121.223 -0.151 0.000 2.131 130 L HA -0.111 4.228 4.340 -0.001 0.000 0.210 130 L C 1.916 178.713 176.870 -0.121 0.000 1.092 130 L CA 0.720 55.493 54.840 -0.112 0.000 0.759 130 L CB -0.408 41.539 42.059 -0.188 0.000 0.903 130 L HN 0.121 nan 8.230 nan 0.000 0.435 131 N N 0.036 118.650 118.700 -0.143 0.000 2.550 131 N HA -0.087 4.652 4.740 -0.001 0.000 0.186 131 N C 0.730 176.117 175.510 -0.205 0.000 1.110 131 N CA 0.633 53.584 53.050 -0.166 0.000 0.912 131 N CB -0.083 38.322 38.487 -0.136 0.000 0.968 131 N HN 0.363 nan 8.380 nan 0.000 0.448 132 N N 0.468 119.058 118.700 -0.184 0.000 2.238 132 N HA 0.121 4.860 4.740 -0.001 0.000 0.222 132 N C -0.320 175.022 175.510 -0.279 0.000 1.133 132 N CA 0.102 53.018 53.050 -0.225 0.000 0.854 132 N CB 0.955 39.354 38.487 -0.146 0.000 1.041 132 N HN 0.198 nan 8.380 nan 0.000 0.510 133 R N -1.058 119.287 120.500 -0.259 0.000 2.888 133 R HA 0.448 4.787 4.340 -0.001 0.000 0.266 133 R C -0.844 175.347 176.300 -0.182 0.000 1.020 133 R CA -0.694 55.282 56.100 -0.207 0.000 0.963 133 R CB 1.487 31.789 30.300 0.003 0.000 1.197 133 R HN 0.024 nan 8.270 nan 0.000 0.481 134 W N 0.812 122.155 121.300 0.072 0.000 2.497 134 W HA 0.531 5.190 4.660 -0.002 0.000 0.359 134 W C -0.555 176.078 176.519 0.190 0.000 1.131 134 W CA -0.509 56.892 57.345 0.094 0.000 1.280 134 W CB 0.913 30.404 29.460 0.051 0.000 1.319 134 W HN 0.302 nan 8.180 nan 0.000 0.626 135 F N 2.831 122.971 119.950 0.317 0.000 2.689 135 F HA 0.195 4.721 4.527 -0.002 0.000 0.332 135 F C 0.091 175.997 175.800 0.177 0.000 1.209 135 F CA -1.066 57.056 58.000 0.202 0.000 1.028 135 F CB 0.805 39.908 39.000 0.172 0.000 1.291 135 F HN 0.513 nan 8.300 nan 0.000 0.500 136 N N 4.263 122.788 118.700 -0.291 0.000 2.727 136 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 136 N C 0.751 176.252 175.510 -0.014 0.000 1.048 136 N CA 1.942 54.887 53.050 -0.175 0.000 0.714 136 N CB -0.996 37.407 38.487 -0.140 0.000 0.959 136 N HN 1.711 nan 8.380 nan 0.000 0.544 137 G N -2.074 106.702 108.800 -0.039 0.000 2.162 137 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 137 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 137 G C -0.394 174.500 174.900 -0.011 0.000 0.976 137 G CA 0.706 45.751 45.100 -0.091 0.000 0.655 137 G HN 0.614 nan 8.290 nan 0.000 0.533 138 Q N -0.237 119.667 119.800 0.173 0.000 2.421 138 Q HA 0.514 4.853 4.340 -0.001 0.000 0.280 138 Q C -2.710 173.598 176.000 0.513 0.000 1.085 138 Q CA -1.745 54.233 55.803 0.292 0.000 0.807 138 Q CB 3.040 31.935 28.738 0.263 0.000 1.405 138 Q HN 0.282 nan 8.270 nan 0.000 0.419 139 P HA 0.291 nan 4.420 nan 0.000 0.277 139 P C -0.260 177.083 177.300 0.071 0.000 1.240 139 P CA -0.263 63.005 63.100 0.281 0.000 0.798 139 P CB 1.043 32.766 31.700 0.039 0.000 0.979 140 I N 2.498 123.049 120.570 -0.032 0.000 2.581 140 I HA 0.159 4.328 4.170 -0.001 0.000 0.288 140 I C 0.992 176.978 176.117 -0.219 0.000 1.047 140 I CA -0.377 60.901 61.300 -0.036 0.000 1.374 140 I CB 0.303 38.288 38.000 -0.024 0.000 1.423 140 I HN 0.296 nan 8.210 nan 0.000 0.549 141 H N 5.272 124.334 119.070 -0.014 0.000 2.697 141 H HA 0.492 5.047 4.556 -0.002 0.000 0.270 141 H C -0.441 174.852 175.328 -0.059 0.000 1.188 141 H CA -0.432 55.598 56.048 -0.030 0.000 1.322 141 H CB 1.248 31.003 29.762 -0.011 0.000 1.405 141 H HN 0.672 nan 8.280 nan 0.000 0.502 142 A N 2.767 125.581 122.820 -0.011 0.000 2.295 142 A HA 0.553 4.872 4.320 -0.001 0.000 0.318 142 A C -0.073 177.492 177.584 -0.031 0.000 1.134 142 A CA -0.506 51.501 52.037 -0.049 0.000 0.827 142 A CB 1.413 20.354 19.000 -0.099 0.000 1.136 142 A HN 0.757 nan 8.150 nan 0.000 0.493 143 E N 1.627 121.805 120.200 -0.037 0.000 2.451 143 E HA 0.335 4.684 4.350 -0.001 0.000 0.295 143 E C -1.766 174.832 176.600 -0.002 0.000 0.966 143 E CA -0.584 55.807 56.400 -0.015 0.000 0.808 143 E CB 0.971 30.672 29.700 0.002 0.000 1.242 143 E HN 0.650 nan 8.360 nan 0.000 0.412 144 L N 3.077 124.302 121.223 0.003 0.000 2.455 144 L HA 0.163 4.503 4.340 -0.001 0.000 0.272 144 L C 0.020 176.920 176.870 0.050 0.000 1.174 144 L CA 0.273 55.127 54.840 0.025 0.000 0.869 144 L CB 0.734 42.801 42.059 0.012 0.000 1.130 144 L HN 0.537 nan 8.230 nan 0.000 0.474 145 S N 3.578 119.330 115.700 0.086 0.000 2.532 145 S HA 0.523 4.992 4.470 -0.001 0.000 0.318 145 S C -2.140 172.511 174.600 0.086 0.000 1.083 145 S CA -1.515 56.754 58.200 0.116 0.000 1.131 145 S CB 1.051 64.392 63.200 0.235 0.000 0.973 145 S HN 0.342 nan 8.310 nan 0.000 0.468 146 P HA 0.000 nan 4.420 nan 0.000 0.216 146 P CA 0.000 63.122 63.100 0.037 0.000 0.800 146 P CB 0.000 31.717 31.700 0.028 0.000 0.726