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 3cfa_1_B DATA FIRST_RESID 66 DATA SEQUENCE SKTFIKYVSG IPDYFKQSFP EGFTWERTTT YEDGGFLTAH QDTSLDGDXL DATA SEQUENCE VYKVKILGNN FPADGPVMQN KAGGWEPSCE ILYEVDGVLC GQSLMALKCP DATA SEQUENCE GGRHLNCRLH TTYRSKKPAS ALKMPEFHFE DHRIEVKEVQ KGKHYEQYEA DATA SEQUENCE AVARYXDAAP SKLGHH 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.690 174.600 0.150 0.000 1.055 66 S CA 0.000 58.235 58.200 0.059 0.000 1.107 66 S CB 0.000 63.364 63.200 0.274 0.000 0.593 67 K N 0.833 121.219 120.400 -0.024 0.000 2.486 67 K HA 0.083 4.403 4.320 0.000 0.000 0.194 67 K C 1.517 177.949 176.600 -0.280 0.000 1.033 67 K CA 0.717 56.718 56.287 -0.477 0.000 1.004 67 K CB -0.398 31.183 32.500 -1.533 0.000 0.798 67 K HN 0.566 nan 8.250 nan 0.000 0.495 68 T N 0.529 115.158 114.554 0.125 0.000 2.995 68 T HA -0.010 4.340 4.350 0.000 0.000 0.269 68 T C 0.457 175.040 174.700 -0.194 0.000 1.091 68 T CA 0.659 62.801 62.100 0.069 0.000 1.128 68 T CB -0.158 68.772 68.868 0.104 0.000 0.891 68 T HN 0.061 nan 8.240 nan 0.000 0.492 69 F N 1.937 121.954 119.950 0.111 0.000 2.509 69 F HA 0.489 5.016 4.527 -0.000 0.000 0.344 69 F C -0.027 175.780 175.800 0.011 0.000 1.197 69 F CA -0.849 57.193 58.000 0.070 0.000 1.294 69 F CB -0.335 38.700 39.000 0.058 0.000 1.643 69 F HN -0.020 nan 8.300 nan 0.000 0.596 70 I N 1.279 121.925 120.570 0.126 0.000 2.582 70 I HA 0.272 4.442 4.170 0.000 0.000 0.292 70 I C -0.332 175.820 176.117 0.058 0.000 1.066 70 I CA -1.100 60.210 61.300 0.017 0.000 1.053 70 I CB 2.358 40.304 38.000 -0.089 0.000 1.241 70 I HN 0.118 nan 8.210 nan 0.000 0.421 71 K N 5.805 126.179 120.400 -0.043 0.000 2.284 71 K HA 0.313 4.633 4.320 0.000 0.000 0.287 71 K C -1.561 174.977 176.600 -0.104 0.000 1.081 71 K CA -0.290 55.993 56.287 -0.006 0.000 0.910 71 K CB 0.430 32.921 32.500 -0.015 0.000 1.088 71 K HN 0.418 nan 8.250 nan 0.000 0.478 72 Y N 3.637 123.899 120.300 -0.064 0.000 2.341 72 Y HA 0.154 4.704 4.550 0.001 0.000 0.340 72 Y C 0.496 176.334 175.900 -0.103 0.000 0.997 72 Y CA -0.516 57.517 58.100 -0.111 0.000 1.149 72 Y CB 1.260 39.642 38.460 -0.129 0.000 1.171 72 Y HN 0.337 nan 8.280 nan 0.000 0.494 73 V N -0.564 119.333 119.914 -0.030 0.000 3.193 73 V HA 0.600 4.720 4.120 0.000 0.000 0.320 73 V C 0.559 176.624 176.094 -0.049 0.000 1.112 73 V CA -0.839 61.446 62.300 -0.025 0.000 1.026 73 V CB 1.473 33.279 31.823 -0.028 0.000 1.128 73 V HN 0.827 nan 8.190 nan 0.000 0.452 74 S N 0.615 116.320 115.700 0.008 0.000 3.445 74 S HA -0.160 4.310 4.470 0.000 0.000 0.319 74 S C 1.395 176.031 174.600 0.059 0.000 1.209 74 S CA 1.667 59.907 58.200 0.067 0.000 0.934 74 S CB -1.764 61.527 63.200 0.151 0.000 0.999 74 S HN 2.805 nan 8.310 nan 0.000 0.582 75 G N 0.022 108.831 108.800 0.015 0.000 2.153 75 G HA2 -0.319 3.641 3.960 0.000 0.000 0.252 75 G HA3 -0.319 3.641 3.960 0.000 0.000 0.252 75 G C 0.053 174.929 174.900 -0.041 0.000 0.994 75 G CA 0.222 45.323 45.100 0.002 0.000 0.698 75 G HN 0.798 nan 8.290 nan 0.000 0.521 76 I N 1.928 122.437 120.570 -0.102 0.000 2.668 76 I HA 0.152 4.322 4.170 0.000 0.000 0.285 76 I C -1.416 174.582 176.117 -0.198 0.000 1.168 76 I CA -1.532 59.658 61.300 -0.184 0.000 1.424 76 I CB 0.538 38.322 38.000 -0.360 0.000 1.377 76 I HN -0.065 nan 8.210 nan 0.000 0.560 77 P HA -0.034 nan 4.420 nan 0.000 0.266 77 P C -0.700 176.283 177.300 -0.528 0.000 1.195 77 P CA -0.068 62.864 63.100 -0.281 0.000 0.768 77 P CB 0.437 32.041 31.700 -0.161 0.000 0.838 78 D N 2.079 122.093 120.400 -0.643 0.000 2.456 78 D HA 0.027 4.667 4.640 0.000 0.000 0.219 78 D C 0.633 176.647 176.300 -0.477 0.000 1.126 78 D CA -0.473 52.977 54.000 -0.916 0.000 0.890 78 D CB 0.005 40.324 40.800 -0.801 0.000 1.025 78 D HN 0.311 nan 8.370 nan 0.000 0.511 79 Y N 3.845 123.773 120.300 -0.621 0.000 2.256 79 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 79 Y C 1.015 176.455 175.900 -0.768 0.000 1.155 79 Y CA 1.771 59.448 58.100 -0.705 0.000 1.203 79 Y CB -0.084 37.819 38.460 -0.928 0.000 0.980 79 Y HN 0.345 nan 8.280 nan 0.000 0.530 80 F N -0.301 119.415 119.950 -0.391 0.000 2.179 80 F HA 0.008 4.535 4.527 -0.000 0.000 0.292 80 F C 2.255 177.844 175.800 -0.352 0.000 1.089 80 F CA 1.167 58.809 58.000 -0.596 0.000 1.295 80 F CB -0.684 37.964 39.000 -0.587 0.000 1.041 80 F HN -0.245 nan 8.300 nan 0.000 0.487 81 K N 0.261 120.680 120.400 0.030 0.000 2.147 81 K HA -0.176 4.144 4.320 0.000 0.000 0.205 81 K C 1.953 178.574 176.600 0.037 0.000 1.049 81 K CA 1.238 57.618 56.287 0.155 0.000 0.936 81 K CB -0.349 32.200 32.500 0.082 0.000 0.722 81 K HN 0.387 nan 8.250 nan 0.000 0.446 82 Q N 0.124 119.836 119.800 -0.147 0.000 2.291 82 Q HA -0.080 4.261 4.340 0.000 0.000 0.206 82 Q C 1.824 177.704 176.000 -0.200 0.000 0.976 82 Q CA 1.077 56.778 55.803 -0.169 0.000 0.875 82 Q CB 0.114 28.709 28.738 -0.238 0.000 0.927 82 Q HN 0.187 nan 8.270 nan 0.000 0.450 83 S N -0.006 115.496 115.700 -0.330 0.000 2.461 83 S HA 0.006 4.476 4.470 0.000 0.000 0.228 83 S C 0.184 174.630 174.600 -0.258 0.000 1.005 83 S CA 0.238 58.225 58.200 -0.356 0.000 0.942 83 S CB 0.018 62.966 63.200 -0.421 0.000 0.776 83 S HN 0.156 nan 8.310 nan 0.000 0.514 84 F N 2.391 122.366 119.950 0.040 0.000 2.459 84 F HA 0.258 4.785 4.527 -0.000 0.000 0.346 84 F C -1.057 174.745 175.800 0.003 0.000 1.128 84 F CA -2.248 55.773 58.000 0.035 0.000 1.268 84 F CB 0.017 39.042 39.000 0.042 0.000 1.161 84 F HN -0.047 nan 8.300 nan 0.000 0.583 85 P HA -0.036 nan 4.420 nan 0.000 0.236 85 P C 0.648 178.076 177.300 0.215 0.000 1.177 85 P CA 0.866 64.109 63.100 0.238 0.000 0.773 85 P CB 0.264 32.032 31.700 0.115 0.000 0.878 86 E N 0.386 120.654 120.200 0.113 0.000 2.110 86 E HA 0.122 4.472 4.350 0.000 0.000 0.193 86 E C 1.411 178.038 176.600 0.045 0.000 0.988 86 E CA 1.329 57.762 56.400 0.056 0.000 0.804 86 E CB -0.760 28.945 29.700 0.008 0.000 0.745 86 E HN 0.336 nan 8.360 nan 0.000 0.458 87 G N -0.530 108.252 108.800 -0.029 0.000 2.660 87 G HA2 -0.055 3.905 3.960 0.000 0.000 0.215 87 G HA3 -0.055 3.905 3.960 0.000 0.000 0.215 87 G C -0.454 174.397 174.900 -0.081 0.000 1.345 87 G CA -0.430 44.566 45.100 -0.174 0.000 0.877 87 G HN 0.388 nan 8.290 nan 0.000 0.549 88 F N -2.492 117.398 119.950 -0.100 0.000 2.779 88 F HA 0.892 5.420 4.527 0.000 0.000 0.316 88 F C 0.014 175.846 175.800 0.054 0.000 1.164 88 F CA -0.276 57.715 58.000 -0.016 0.000 0.924 88 F CB 1.280 40.292 39.000 0.020 0.000 1.348 88 F HN 1.335 nan 8.300 nan 0.000 0.467 89 T N -1.341 113.413 114.554 0.335 0.000 2.930 89 T HA 0.760 5.110 4.350 0.000 0.000 0.290 89 T C -1.399 173.547 174.700 0.409 0.000 1.052 89 T CA -0.615 61.564 62.100 0.131 0.000 1.017 89 T CB 2.282 71.162 68.868 0.019 0.000 1.137 89 T HN 1.265 nan 8.240 nan 0.000 0.511 90 W N 0.712 122.068 121.300 0.095 0.000 3.031 90 W HA 0.758 5.419 4.660 0.001 0.000 0.337 90 W C -1.407 175.058 176.519 -0.088 0.000 1.187 90 W CA -1.065 56.313 57.345 0.054 0.000 1.166 90 W CB 1.201 30.746 29.460 0.141 0.000 1.437 90 W HN 1.040 nan 8.180 nan 0.000 0.551 91 E N 1.921 122.334 120.200 0.355 0.000 2.331 91 E HA 0.743 5.094 4.350 0.000 0.000 0.275 91 E C -1.628 175.136 176.600 0.274 0.000 0.895 91 E CA -1.142 55.422 56.400 0.273 0.000 0.753 91 E CB 3.478 33.295 29.700 0.194 0.000 1.216 91 E HN 0.567 nan 8.360 nan 0.000 0.434 92 R N 1.310 121.980 120.500 0.284 0.000 2.594 92 R HA 0.368 4.708 4.340 0.000 0.000 0.265 92 R C -1.678 174.729 176.300 0.179 0.000 1.070 92 R CA -0.377 55.832 56.100 0.181 0.000 0.909 92 R CB 2.609 32.991 30.300 0.136 0.000 1.243 92 R HN 0.668 nan 8.270 nan 0.000 0.455 93 T N 2.346 116.993 114.554 0.155 0.000 2.812 93 T HA 0.355 4.705 4.350 0.000 0.000 0.282 93 T C -0.862 173.976 174.700 0.230 0.000 0.990 93 T CA -0.346 61.864 62.100 0.184 0.000 0.960 93 T CB 1.696 70.640 68.868 0.128 0.000 0.948 93 T HN 0.449 nan 8.240 nan 0.000 0.438 94 T N 3.306 117.990 114.554 0.217 0.000 2.749 94 T HA 0.515 4.865 4.350 0.000 0.000 0.287 94 T C 0.402 175.183 174.700 0.135 0.000 0.970 94 T CA -0.713 61.459 62.100 0.120 0.000 0.980 94 T CB 0.743 69.641 68.868 0.050 0.000 0.924 94 T HN 0.707 nan 8.240 nan 0.000 0.456 95 T N 1.747 116.319 114.554 0.029 0.000 2.749 95 T HA 0.569 4.919 4.350 0.000 0.000 0.287 95 T C -0.584 173.972 174.700 -0.238 0.000 0.970 95 T CA -0.706 61.316 62.100 -0.130 0.000 0.980 95 T CB 0.166 69.014 68.868 -0.033 0.000 0.924 95 T HN 0.413 nan 8.240 nan 0.000 0.456 96 Y N 1.789 121.914 120.300 -0.292 0.000 2.320 96 Y HA 0.257 4.807 4.550 0.000 0.000 0.324 96 Y C 1.924 177.724 175.900 -0.166 0.000 1.190 96 Y CA -0.893 57.125 58.100 -0.137 0.000 1.215 96 Y CB 1.381 39.801 38.460 -0.067 0.000 1.221 96 Y HN 0.838 nan 8.280 nan 0.000 0.486 97 E N -0.321 119.921 120.200 0.070 0.000 2.268 97 E HA -0.194 4.156 4.350 0.000 0.000 0.195 97 E C 0.338 176.948 176.600 0.018 0.000 0.995 97 E CA 1.477 57.892 56.400 0.024 0.000 0.836 97 E CB -0.107 29.620 29.700 0.044 0.000 0.763 97 E HN 0.742 nan 8.360 nan 0.000 0.491 98 D N -0.456 119.969 120.400 0.043 0.000 2.342 98 D HA 0.127 4.767 4.640 0.000 0.000 0.221 98 D C 1.258 177.530 176.300 -0.047 0.000 1.101 98 D CA 0.374 54.383 54.000 0.014 0.000 0.837 98 D CB 0.626 41.454 40.800 0.047 0.000 0.938 98 D HN 0.338 nan 8.370 nan 0.000 0.508 99 G N -0.835 107.885 108.800 -0.133 0.000 2.201 99 G HA2 -0.126 3.834 3.960 0.000 0.000 0.212 99 G HA3 -0.126 3.834 3.960 0.000 0.000 0.212 99 G C 0.657 175.297 174.900 -0.434 0.000 0.994 99 G CA -0.183 44.785 45.100 -0.221 0.000 0.644 99 G HN 0.734 nan 8.290 nan 0.000 0.508 100 G N -0.192 108.279 108.800 -0.548 0.000 2.527 100 G HA2 0.548 4.508 3.960 0.000 0.000 0.248 100 G HA3 0.548 4.508 3.960 0.000 0.000 0.248 100 G C -0.632 173.713 174.900 -0.926 0.000 1.231 100 G CA -0.243 44.175 45.100 -1.136 0.000 0.838 100 G HN 0.375 nan 8.290 nan 0.000 0.570 101 F N 0.604 120.195 119.950 -0.598 0.000 2.556 101 F HA 0.437 4.965 4.527 0.001 0.000 0.314 101 F C -0.217 175.635 175.800 0.087 0.000 1.106 101 F CA -1.008 56.935 58.000 -0.095 0.000 0.911 101 F CB 2.441 41.405 39.000 -0.060 0.000 1.190 101 F HN 0.177 nan 8.300 nan 0.000 0.448 102 L N 3.526 125.034 121.223 0.474 0.000 2.372 102 L HA 0.562 4.902 4.340 0.000 0.000 0.273 102 L C -1.037 176.028 176.870 0.325 0.000 0.989 102 L CA 0.046 55.159 54.840 0.455 0.000 0.841 102 L CB 1.326 43.726 42.059 0.569 0.000 1.225 102 L HN 0.617 nan 8.230 nan 0.000 0.414 103 T N 3.949 118.655 114.554 0.254 0.000 2.823 103 T HA 0.852 5.202 4.350 0.000 0.000 0.279 103 T C -0.285 174.525 174.700 0.184 0.000 0.998 103 T CA -0.412 61.806 62.100 0.197 0.000 0.994 103 T CB 1.815 70.763 68.868 0.133 0.000 0.960 103 T HN 0.757 nan 8.240 nan 0.000 0.448 104 A N 2.378 125.319 122.820 0.202 0.000 2.515 104 A HA 0.712 5.032 4.320 0.000 0.000 0.298 104 A C -1.368 176.262 177.584 0.078 0.000 1.059 104 A CA -0.734 51.399 52.037 0.159 0.000 0.698 104 A CB 1.446 20.607 19.000 0.268 0.000 1.289 104 A HN 0.901 nan 8.150 nan 0.000 0.404 105 H N 1.821 120.783 119.070 -0.179 0.000 2.600 105 H HA 0.562 5.118 4.556 0.000 0.000 0.357 105 H C -1.548 173.441 175.328 -0.565 0.000 1.106 105 H CA -0.252 55.607 56.048 -0.315 0.000 1.193 105 H CB 1.826 31.490 29.762 -0.164 0.000 1.594 105 H HN 0.696 nan 8.280 nan 0.000 0.526 106 Q N 3.642 122.529 119.800 -1.522 0.000 2.347 106 Q HA 0.202 4.542 4.340 0.000 0.000 0.271 106 Q C -1.635 173.754 176.000 -1.019 0.000 1.064 106 Q CA -0.690 54.326 55.803 -1.311 0.000 0.800 106 Q CB 2.336 29.842 28.738 -2.054 0.000 1.304 106 Q HN 0.808 nan 8.270 nan 0.000 0.438 107 D N 1.944 122.027 120.400 -0.529 0.000 2.375 107 D HA 0.405 5.046 4.640 0.000 0.000 0.247 107 D C -1.248 174.926 176.300 -0.210 0.000 1.061 107 D CA -0.154 53.668 54.000 -0.297 0.000 0.834 107 D CB 1.612 42.349 40.800 -0.104 0.000 1.247 107 D HN 0.372 nan 8.370 nan 0.000 0.489 108 T N 2.092 116.472 114.554 -0.290 0.000 2.809 108 T HA 0.410 4.760 4.350 0.000 0.000 0.284 108 T C -0.344 174.274 174.700 -0.137 0.000 0.992 108 T CA -0.610 61.341 62.100 -0.247 0.000 0.957 108 T CB 1.180 69.552 68.868 -0.827 0.000 0.942 108 T HN 0.404 nan 8.240 nan 0.000 0.439 109 S N 2.797 118.530 115.700 0.056 0.000 2.599 109 S HA 0.803 5.273 4.470 0.000 0.000 0.294 109 S C -1.105 173.582 174.600 0.145 0.000 1.094 109 S CA -1.038 57.227 58.200 0.108 0.000 0.931 109 S CB 1.615 64.845 63.200 0.051 0.000 1.093 109 S HN 0.472 nan 8.310 nan 0.000 0.488 110 L N 1.779 123.090 121.223 0.147 0.000 2.280 110 L HA 0.656 4.996 4.340 0.000 0.000 0.287 110 L C -1.236 175.627 176.870 -0.012 0.000 1.023 110 L CA -0.081 54.750 54.840 -0.015 0.000 0.819 110 L CB 0.988 42.963 42.059 -0.139 0.000 1.212 110 L HN 0.883 nan 8.230 nan 0.000 0.420 111 D N 4.344 124.721 120.400 -0.039 0.000 2.462 111 D HA 0.582 5.222 4.640 0.000 0.000 0.249 111 D C 0.752 177.028 176.300 -0.040 0.000 1.117 111 D CA 0.892 54.875 54.000 -0.027 0.000 0.900 111 D CB 0.758 41.545 40.800 -0.022 0.000 1.039 111 D HN 0.868 nan 8.370 nan 0.000 0.516 112 G N 4.277 113.055 108.800 -0.037 0.000 2.601 112 G HA2 -0.293 3.667 3.960 0.000 0.000 0.306 112 G HA3 -0.293 3.667 3.960 0.000 0.000 0.306 112 G C 0.181 175.047 174.900 -0.057 0.000 1.172 112 G CA 0.534 45.611 45.100 -0.038 0.000 0.966 112 G HN 0.687 nan 8.290 nan 0.000 0.542 116 V N 2.540 122.369 119.914 -0.141 0.000 2.409 116 V HA 0.522 4.642 4.120 0.000 0.000 0.291 116 V C -1.092 175.031 176.094 0.049 0.000 1.020 116 V CA -0.625 61.602 62.300 -0.122 0.000 0.848 116 V CB 1.530 33.331 31.823 -0.037 0.000 0.990 116 V HN 0.370 nan 8.190 nan 0.000 0.430 117 Y N 2.989 123.292 120.300 0.006 0.000 2.341 117 Y HA 0.613 5.164 4.550 0.000 0.000 0.337 117 Y C 0.313 176.193 175.900 -0.035 0.000 1.014 117 Y CA -1.936 56.153 58.100 -0.018 0.000 1.111 117 Y CB 1.503 39.982 38.460 0.032 0.000 1.194 117 Y HN 0.484 nan 8.280 nan 0.000 0.462 118 K N 3.280 123.728 120.400 0.080 0.000 2.450 118 K HA 0.641 4.961 4.320 0.000 0.000 0.257 118 K C -1.096 175.469 176.600 -0.057 0.000 0.953 118 K CA -0.868 55.430 56.287 0.018 0.000 0.844 118 K CB 2.309 34.813 32.500 0.007 0.000 1.103 118 K HN 0.504 nan 8.250 nan 0.000 0.429 119 V N -0.080 119.815 119.914 -0.032 0.000 2.735 119 V HA 0.589 4.709 4.120 0.000 0.000 0.310 119 V C -1.132 174.949 176.094 -0.023 0.000 1.061 119 V CA -0.862 61.385 62.300 -0.088 0.000 0.913 119 V CB 1.743 33.516 31.823 -0.082 0.000 1.005 119 V HN 0.619 nan 8.190 nan 0.000 0.428 120 K N 5.621 126.008 120.400 -0.022 0.000 2.345 120 K HA 0.695 5.015 4.320 0.000 0.000 0.255 120 K C -1.540 175.083 176.600 0.037 0.000 0.934 120 K CA -0.737 55.562 56.287 0.021 0.000 0.801 120 K CB 2.433 34.954 32.500 0.036 0.000 1.137 120 K HN 0.586 nan 8.250 nan 0.000 0.424 121 I N 3.979 124.581 120.570 0.054 0.000 2.498 121 I HA 0.421 4.591 4.170 0.000 0.000 0.290 121 I C -0.592 175.577 176.117 0.086 0.000 1.032 121 I CA -0.767 60.584 61.300 0.084 0.000 1.073 121 I CB 1.596 39.649 38.000 0.089 0.000 1.251 121 I HN 0.515 nan 8.210 nan 0.000 0.426 122 L N 5.192 126.480 121.223 0.109 0.000 2.404 122 L HA 0.657 4.997 4.340 0.000 0.000 0.272 122 L C 0.123 177.095 176.870 0.170 0.000 0.980 122 L CA -0.417 54.489 54.840 0.110 0.000 0.836 122 L CB 2.208 44.311 42.059 0.074 0.000 1.238 122 L HN 0.717 nan 8.230 nan 0.000 0.408 123 G N 1.986 110.910 108.800 0.207 0.000 2.452 123 G HA2 0.681 4.642 3.960 0.000 0.000 0.324 123 G HA3 0.681 4.642 3.960 0.000 0.000 0.324 123 G C -1.200 173.890 174.900 0.317 0.000 1.214 123 G CA -0.394 44.919 45.100 0.354 0.000 0.947 123 G HN 0.687 nan 8.290 nan 0.000 0.478 124 N N -0.335 118.533 118.700 0.280 0.000 2.825 124 N HA 0.309 5.049 4.740 0.000 0.000 0.253 124 N C 0.131 175.657 175.510 0.026 0.000 1.426 124 N CA -0.938 52.215 53.050 0.171 0.000 0.851 124 N CB 0.937 39.486 38.487 0.103 0.000 1.470 124 N HN 0.343 nan 8.380 nan 0.000 0.517 125 N N -1.751 116.986 118.700 0.062 0.000 2.753 125 N HA -0.181 4.559 4.740 0.000 0.000 0.251 125 N C -1.228 174.220 175.510 -0.104 0.000 1.097 125 N CA 0.691 53.748 53.050 0.012 0.000 0.786 125 N CB -1.230 37.314 38.487 0.095 0.000 1.137 125 N HN 0.483 nan 8.380 nan 0.000 0.566 126 F N 1.816 121.775 119.950 0.015 0.000 2.504 126 F HA 0.213 4.739 4.527 -0.000 0.000 0.369 126 F C -1.272 174.511 175.800 -0.028 0.000 1.082 126 F CA -1.346 56.626 58.000 -0.048 0.000 1.216 126 F CB 0.088 39.031 39.000 -0.095 0.000 1.108 126 F HN -0.133 nan 8.300 nan 0.000 0.554 127 P HA 0.040 nan 4.420 nan 0.000 0.265 127 P C 0.134 177.477 177.300 0.071 0.000 1.193 127 P CA 0.100 63.243 63.100 0.072 0.000 0.765 127 P CB 0.908 32.638 31.700 0.049 0.000 0.823 128 A N 3.643 126.494 122.820 0.051 0.000 1.978 128 A HA -0.191 4.129 4.320 0.000 0.000 0.220 128 A C 1.460 179.056 177.584 0.021 0.000 1.170 128 A CA 1.939 53.997 52.037 0.035 0.000 0.636 128 A CB -0.871 18.145 19.000 0.028 0.000 0.810 128 A HN 0.640 nan 8.150 nan 0.000 0.448 129 D N -0.853 119.560 120.400 0.020 0.000 2.339 129 D HA 0.216 4.856 4.640 0.000 0.000 0.217 129 D C 0.867 177.172 176.300 0.009 0.000 1.050 129 D CA 0.498 54.505 54.000 0.011 0.000 0.856 129 D CB -0.701 40.106 40.800 0.010 0.000 0.922 129 D HN 0.270 nan 8.370 nan 0.000 0.518 130 G N 1.413 110.223 108.800 0.017 0.000 2.562 130 G HA2 0.324 4.284 3.960 0.000 0.000 0.275 130 G HA3 0.324 4.284 3.960 0.000 0.000 0.275 130 G C -1.394 173.498 174.900 -0.013 0.000 1.196 130 G CA -1.158 43.950 45.100 0.014 0.000 0.908 130 G HN -0.120 nan 8.290 nan 0.000 0.524 131 P HA -0.098 nan 4.420 nan 0.000 0.220 131 P C 1.895 179.135 177.300 -0.099 0.000 1.148 131 P CA 0.538 63.602 63.100 -0.061 0.000 0.803 131 P CB 0.163 31.822 31.700 -0.069 0.000 0.782 132 V N -0.003 119.838 119.914 -0.122 0.000 2.270 132 V HA -0.195 3.926 4.120 0.000 0.000 0.245 132 V C 2.624 178.598 176.094 -0.201 0.000 1.043 132 V CA 1.781 63.940 62.300 -0.234 0.000 1.014 132 V CB -1.052 30.507 31.823 -0.439 0.000 0.645 132 V HN 0.028 nan 8.190 nan 0.000 0.447 133 M N -0.697 118.825 119.600 -0.130 0.000 2.349 133 M HA -0.012 4.468 4.480 0.000 0.000 0.266 133 M C 1.986 178.252 176.300 -0.056 0.000 1.076 133 M CA 1.153 56.402 55.300 -0.085 0.000 1.126 133 M CB -1.018 31.569 32.600 -0.022 0.000 1.392 133 M HN 0.323 nan 8.290 nan 0.000 0.440 134 Q N 0.023 119.793 119.800 -0.050 0.000 2.451 134 Q HA 0.030 4.370 4.340 0.000 0.000 0.206 134 Q C 0.201 176.174 176.000 -0.044 0.000 0.947 134 Q CA 0.061 55.842 55.803 -0.038 0.000 0.937 134 Q CB -0.360 28.360 28.738 -0.030 0.000 1.025 134 Q HN 0.464 nan 8.270 nan 0.000 0.511 135 N N 1.175 119.837 118.700 -0.064 0.000 2.738 135 N HA -0.176 4.564 4.740 0.000 0.000 0.249 135 N C -0.752 174.726 175.510 -0.052 0.000 1.047 135 N CA 0.684 53.698 53.050 -0.059 0.000 0.707 135 N CB -0.700 37.767 38.487 -0.033 0.000 0.937 135 N HN 0.318 nan 8.380 nan 0.000 0.545 136 K N -0.821 119.539 120.400 -0.066 0.000 2.758 136 K HA 0.361 4.681 4.320 0.000 0.000 0.208 136 K C 0.123 176.670 176.600 -0.089 0.000 1.091 136 K CA -0.044 56.205 56.287 -0.063 0.000 1.059 136 K CB 0.832 33.301 32.500 -0.052 0.000 0.801 136 K HN 0.317 nan 8.250 nan 0.000 0.470 137 A N 0.067 122.818 122.820 -0.114 0.000 2.302 137 A HA 0.563 4.883 4.320 0.000 0.000 0.285 137 A C 0.921 178.413 177.584 -0.154 0.000 1.105 137 A CA -0.299 51.638 52.037 -0.167 0.000 0.816 137 A CB 0.699 19.558 19.000 -0.234 0.000 1.067 137 A HN 0.369 nan 8.150 nan 0.000 0.489 138 G N 0.091 108.781 108.800 -0.183 0.000 3.575 138 G HA2 0.566 4.526 3.960 0.000 0.000 0.273 138 G HA3 0.566 4.526 3.960 0.000 0.000 0.273 138 G C 0.705 175.520 174.900 -0.141 0.000 1.053 138 G CA 0.668 45.687 45.100 -0.134 0.000 0.803 138 G HN 2.140 nan 8.290 nan 0.000 0.528 139 G N -0.966 107.687 108.800 -0.245 0.000 2.710 139 G HA2 -0.134 3.826 3.960 0.000 0.000 0.668 139 G HA3 -0.134 3.826 3.960 0.000 0.000 0.668 139 G C -0.602 174.111 174.900 -0.311 0.000 1.320 139 G CA -0.824 44.131 45.100 -0.242 0.000 0.860 139 G HN 0.325 nan 8.290 nan 0.000 0.538 140 W N 0.633 121.967 121.300 0.056 0.000 2.449 140 W HA 0.613 5.273 4.660 -0.001 0.000 0.331 140 W C 0.788 177.351 176.519 0.073 0.000 1.119 140 W CA -0.683 56.700 57.345 0.063 0.000 1.240 140 W CB 0.968 30.451 29.460 0.037 0.000 1.251 140 W HN 0.509 nan 8.180 nan 0.000 0.576 141 E N 2.184 122.600 120.200 0.360 0.000 2.392 141 E HA 0.170 4.521 4.350 0.000 0.000 0.256 141 E C -1.970 174.749 176.600 0.199 0.000 1.145 141 E CA -1.530 55.011 56.400 0.236 0.000 0.929 141 E CB -0.291 29.521 29.700 0.186 0.000 0.998 141 E HN 0.007 nan 8.360 nan 0.000 0.442 142 P HA 0.009 nan 4.420 nan 0.000 0.270 142 P C -0.667 176.677 177.300 0.073 0.000 1.223 142 P CA 0.107 63.266 63.100 0.098 0.000 0.785 142 P CB 0.589 32.333 31.700 0.072 0.000 0.923 143 S N -0.389 115.348 115.700 0.062 0.000 2.618 143 S HA 0.703 5.173 4.470 0.000 0.000 0.277 143 S C -0.914 173.725 174.600 0.065 0.000 1.138 143 S CA -0.806 57.417 58.200 0.039 0.000 0.844 143 S CB 0.693 63.879 63.200 -0.023 0.000 1.127 143 S HN 0.670 nan 8.310 nan 0.000 0.474 144 C N -0.006 119.324 119.300 0.051 0.000 2.369 144 C HA 0.845 5.305 4.460 0.000 0.000 0.322 144 C C -0.383 174.660 174.990 0.089 0.000 1.258 144 C CA -0.553 58.511 59.018 0.078 0.000 1.487 144 C CB 0.043 27.817 27.740 0.057 0.000 2.165 144 C HN 1.047 nan 8.230 nan 0.000 0.483 145 E N 3.074 123.342 120.200 0.113 0.000 2.166 145 E HA 0.669 5.019 4.350 0.000 0.000 0.275 145 E C -0.576 176.001 176.600 -0.039 0.000 0.941 145 E CA -0.662 55.759 56.400 0.035 0.000 0.784 145 E CB 1.268 31.004 29.700 0.060 0.000 1.115 145 E HN 0.860 nan 8.360 nan 0.000 0.399 146 I N 1.605 122.110 120.570 -0.109 0.000 2.385 146 I HA 0.472 4.642 4.170 0.000 0.000 0.294 146 I C -1.268 174.576 176.117 -0.455 0.000 0.988 146 I CA -0.885 60.187 61.300 -0.379 0.000 1.265 146 I CB 0.809 38.685 38.000 -0.207 0.000 1.388 146 I HN 0.315 nan 8.210 nan 0.000 0.480 147 L N 7.316 128.064 121.223 -0.792 0.000 2.408 147 L HA 0.675 5.015 4.340 0.000 0.000 0.268 147 L C -0.870 175.669 176.870 -0.552 0.000 0.986 147 L CA -0.394 54.053 54.840 -0.654 0.000 0.820 147 L CB 1.943 43.588 42.059 -0.690 0.000 1.303 147 L HN 0.751 nan 8.230 nan 0.000 0.411 148 Y N -1.056 119.037 120.300 -0.346 0.000 2.677 148 Y HA 0.504 5.054 4.550 0.000 0.000 0.334 148 Y C -0.826 175.017 175.900 -0.095 0.000 1.196 148 Y CA -1.267 56.742 58.100 -0.153 0.000 1.059 148 Y CB 1.062 39.551 38.460 0.049 0.000 1.315 148 Y HN 0.577 nan 8.280 nan 0.000 0.455 149 E N 1.669 121.936 120.200 0.111 0.000 2.344 149 E HA 0.460 4.810 4.350 0.000 0.000 0.270 149 E C -1.398 175.258 176.600 0.093 0.000 1.021 149 E CA -0.545 55.864 56.400 0.016 0.000 0.887 149 E CB 1.384 31.106 29.700 0.037 0.000 0.997 149 E HN 0.770 nan 8.360 nan 0.000 0.429 150 V N 3.541 123.452 119.914 -0.005 0.000 2.777 150 V HA 0.242 4.362 4.120 0.000 0.000 0.306 150 V C -1.183 174.917 176.094 0.009 0.000 1.112 150 V CA -0.517 61.806 62.300 0.039 0.000 0.917 150 V CB 1.871 33.735 31.823 0.068 0.000 1.018 150 V HN 0.906 nan 8.190 nan 0.000 0.426 151 D N 4.120 124.537 120.400 0.028 0.000 2.837 151 D HA -0.168 4.472 4.640 0.000 0.000 0.230 151 D C 1.180 177.493 176.300 0.022 0.000 1.152 151 D CA 2.101 56.115 54.000 0.023 0.000 0.736 151 D CB -1.393 39.419 40.800 0.020 0.000 1.084 151 D HN 2.126 nan 8.370 nan 0.000 0.429 152 G N -1.943 106.869 108.800 0.021 0.000 2.155 152 G HA2 -0.192 3.768 3.960 0.000 0.000 0.257 152 G HA3 -0.192 3.768 3.960 0.000 0.000 0.257 152 G C 0.471 175.389 174.900 0.031 0.000 0.983 152 G CA 1.316 46.433 45.100 0.028 0.000 0.676 152 G HN 1.303 nan 8.290 nan 0.000 0.528 153 V N -3.324 116.584 119.914 -0.010 0.000 3.164 153 V HA 0.922 5.042 4.120 0.000 0.000 0.313 153 V C 0.040 175.997 176.094 -0.229 0.000 1.188 153 V CA -1.573 60.697 62.300 -0.050 0.000 1.058 153 V CB 2.015 33.855 31.823 0.027 0.000 1.110 153 V HN 0.682 nan 8.190 nan 0.000 0.453 154 L N 2.021 122.995 121.223 -0.416 0.000 2.272 154 L HA 0.699 5.039 4.340 0.000 0.000 0.289 154 L C -0.163 176.588 176.870 -0.198 0.000 1.032 154 L CA -0.034 54.529 54.840 -0.463 0.000 0.810 154 L CB 0.696 42.204 42.059 -0.918 0.000 1.205 154 L HN 1.094 nan 8.230 nan 0.000 0.422 155 C N 4.211 123.324 119.300 -0.311 0.000 2.365 155 C HA 0.920 5.380 4.460 0.000 0.000 0.351 155 C C 0.528 175.312 174.990 -0.344 0.000 1.240 155 C CA -0.010 58.792 59.018 -0.361 0.000 2.062 155 C CB -0.064 27.338 27.740 -0.564 0.000 2.387 155 C HN 0.990 nan 8.230 nan 0.000 0.537 156 G N 5.012 113.678 108.800 -0.224 0.000 2.566 156 G HA2 0.633 4.593 3.960 0.000 0.000 0.311 156 G HA3 0.633 4.593 3.960 0.000 0.000 0.311 156 G C -1.672 173.117 174.900 -0.185 0.000 1.322 156 G CA -0.113 44.911 45.100 -0.126 0.000 0.969 156 G HN 0.773 nan 8.290 nan 0.000 0.490 157 Q N 0.131 119.836 119.800 -0.158 0.000 2.289 157 Q HA 0.633 4.973 4.340 0.000 0.000 0.270 157 Q C -0.843 175.079 176.000 -0.129 0.000 1.038 157 Q CA -0.722 54.987 55.803 -0.157 0.000 0.812 157 Q CB 2.433 31.121 28.738 -0.083 0.000 1.300 157 Q HN 0.889 nan 8.270 nan 0.000 0.427 158 S N 1.693 117.287 115.700 -0.175 0.000 2.570 158 S HA 0.724 5.194 4.470 0.000 0.000 0.270 158 S C -1.137 173.363 174.600 -0.166 0.000 1.149 158 S CA -0.785 57.331 58.200 -0.139 0.000 0.837 158 S CB 1.231 64.338 63.200 -0.154 0.000 1.124 158 S HN 0.456 nan 8.310 nan 0.000 0.465 159 L N 1.950 123.105 121.223 -0.113 0.000 2.317 159 L HA 0.661 5.001 4.340 0.000 0.000 0.281 159 L C -0.249 176.561 176.870 -0.099 0.000 1.024 159 L CA -0.573 54.203 54.840 -0.106 0.000 0.810 159 L CB 1.684 43.709 42.059 -0.058 0.000 1.240 159 L HN 0.624 nan 8.230 nan 0.000 0.427 160 M N 2.100 121.638 119.600 -0.102 0.000 2.690 160 M HA 0.739 5.219 4.480 0.000 0.000 0.302 160 M C -0.860 175.554 176.300 0.189 0.000 1.234 160 M CA -0.656 54.627 55.300 -0.028 0.000 0.853 160 M CB 2.631 35.044 32.600 -0.312 0.000 1.748 160 M HN 0.621 nan 8.290 nan 0.000 0.469 161 A N 2.273 125.316 122.820 0.372 0.000 2.357 161 A HA 0.689 5.009 4.320 0.000 0.000 0.295 161 A C -1.594 176.258 177.584 0.446 0.000 1.121 161 A CA -0.571 51.683 52.037 0.362 0.000 0.742 161 A CB 0.977 20.077 19.000 0.166 0.000 1.181 161 A HN 0.708 nan 8.150 nan 0.000 0.454 162 L N 2.273 123.622 121.223 0.208 0.000 2.290 162 L HA 0.401 4.741 4.340 0.000 0.000 0.284 162 L C 0.198 176.997 176.870 -0.118 0.000 1.078 162 L CA 0.105 54.777 54.840 -0.280 0.000 0.815 162 L CB 0.565 42.321 42.059 -0.506 0.000 1.162 162 L HN 0.631 nan 8.230 nan 0.000 0.435 163 K N 4.413 124.699 120.400 -0.190 0.000 2.368 163 K HA 0.324 4.644 4.320 0.000 0.000 0.282 163 K C -0.636 175.816 176.600 -0.247 0.000 1.035 163 K CA -0.300 55.821 56.287 -0.277 0.000 0.973 163 K CB 0.412 32.793 32.500 -0.198 0.000 0.957 163 K HN 0.592 nan 8.250 nan 0.000 0.474 164 C N 3.490 122.637 119.300 -0.254 0.000 2.630 164 C HA 0.514 4.974 4.460 0.000 0.000 0.346 164 C C -2.272 172.634 174.990 -0.141 0.000 1.245 164 C CA -1.864 57.057 59.018 -0.162 0.000 1.804 164 C CB 1.073 28.745 27.740 -0.114 0.000 2.279 164 C HN 0.648 nan 8.230 nan 0.000 0.498 165 P HA 0.329 nan 4.420 nan 0.000 0.271 165 P C 0.485 177.746 177.300 -0.066 0.000 1.216 165 P CA 1.267 64.323 63.100 -0.073 0.000 0.776 165 P CB 0.194 31.862 31.700 -0.053 0.000 0.881 166 G N 1.782 110.549 108.800 -0.056 0.000 2.149 166 G HA2 -0.007 3.953 3.960 0.000 0.000 0.235 166 G HA3 -0.007 3.953 3.960 0.000 0.000 0.235 166 G C 0.765 175.637 174.900 -0.047 0.000 1.018 166 G CA 0.336 45.411 45.100 -0.041 0.000 0.728 166 G HN 1.048 nan 8.290 nan 0.000 0.508 167 G N -1.302 107.452 108.800 -0.077 0.000 2.179 167 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 167 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 167 G C 0.530 175.360 174.900 -0.117 0.000 1.010 167 G CA 1.214 46.263 45.100 -0.085 0.000 0.736 167 G HN 0.983 nan 8.290 nan 0.000 0.513 168 R N -0.792 119.614 120.500 -0.156 0.000 2.607 168 R HA 0.683 5.023 4.340 0.000 0.000 0.261 168 R C -0.436 175.681 176.300 -0.305 0.000 1.051 168 R CA -0.563 55.474 56.100 -0.106 0.000 1.110 168 R CB 0.712 30.988 30.300 -0.039 0.000 1.158 168 R HN 0.469 nan 8.270 nan 0.000 0.543 169 H N -0.404 118.671 119.070 0.009 0.000 2.768 169 H HA 0.393 4.949 4.556 0.000 0.000 0.371 169 H C -1.265 174.081 175.328 0.031 0.000 1.151 169 H CA -0.760 55.298 56.048 0.016 0.000 1.165 169 H CB 1.826 31.607 29.762 0.032 0.000 1.722 169 H HN 0.184 nan 8.280 nan 0.000 0.543 170 L N 3.059 124.378 121.223 0.161 0.000 2.325 170 L HA 0.400 4.741 4.340 0.000 0.000 0.281 170 L C -0.653 176.338 176.870 0.200 0.000 1.004 170 L CA -0.572 54.362 54.840 0.156 0.000 0.823 170 L CB 0.603 42.748 42.059 0.144 0.000 1.236 170 L HN 0.839 nan 8.230 nan 0.000 0.415 171 N N 3.993 122.784 118.700 0.153 0.000 2.476 171 N HA 0.733 5.473 4.740 0.000 0.000 0.275 171 N C -0.724 174.806 175.510 0.034 0.000 1.190 171 N CA -0.378 52.740 53.050 0.113 0.000 0.977 171 N CB 1.544 40.066 38.487 0.060 0.000 1.200 171 N HN 0.737 nan 8.380 nan 0.000 0.515 172 C N -1.929 117.331 119.300 -0.067 0.000 3.288 172 C HA 0.764 5.224 4.460 0.000 0.000 0.318 172 C C -0.888 173.972 174.990 -0.217 0.000 1.356 172 C CA -1.213 57.644 59.018 -0.267 0.000 1.359 172 C CB 1.067 28.358 27.740 -0.748 0.000 1.688 172 C HN 1.033 nan 8.230 nan 0.000 0.467 173 R N 0.956 121.327 120.500 -0.214 0.000 2.534 173 R HA 0.776 5.116 4.340 0.000 0.000 0.301 173 R C -1.834 174.324 176.300 -0.236 0.000 0.961 173 R CA -0.579 55.391 56.100 -0.217 0.000 0.871 173 R CB 1.109 31.302 30.300 -0.178 0.000 1.170 173 R HN 0.757 nan 8.270 nan 0.000 0.446 174 L N 4.682 125.724 121.223 -0.301 0.000 2.264 174 L HA 0.353 4.693 4.340 0.000 0.000 0.289 174 L C -0.699 175.980 176.870 -0.318 0.000 1.044 174 L CA -0.359 54.339 54.840 -0.236 0.000 0.807 174 L CB 1.287 43.184 42.059 -0.270 0.000 1.192 174 L HN 0.616 nan 8.230 nan 0.000 0.425 175 H N 0.970 119.986 119.070 -0.091 0.000 2.638 175 H HA 0.599 5.156 4.556 0.001 0.000 0.303 175 H C -0.536 174.719 175.328 -0.121 0.000 1.034 175 H CA -0.424 55.574 56.048 -0.083 0.000 1.225 175 H CB 0.848 30.591 29.762 -0.031 0.000 1.394 175 H HN 0.500 nan 8.280 nan 0.000 0.477 176 T N 2.602 117.078 114.554 -0.129 0.000 2.863 176 T HA 0.475 4.825 4.350 0.000 0.000 0.285 176 T C 0.006 174.505 174.700 -0.335 0.000 1.009 176 T CA -0.835 61.089 62.100 -0.293 0.000 0.989 176 T CB 1.574 70.098 68.868 -0.573 0.000 1.004 176 T HN 0.444 nan 8.240 nan 0.000 0.455 177 T N 2.865 117.244 114.554 -0.293 0.000 2.812 177 T HA 0.496 4.846 4.350 0.000 0.000 0.282 177 T C -1.177 173.398 174.700 -0.208 0.000 0.990 177 T CA -0.522 61.447 62.100 -0.217 0.000 0.960 177 T CB 0.357 69.190 68.868 -0.057 0.000 0.948 177 T HN 0.410 nan 8.240 nan 0.000 0.438 178 Y N 2.196 122.558 120.300 0.103 0.000 2.330 178 Y HA 0.560 5.110 4.550 -0.000 0.000 0.336 178 Y C 0.924 176.972 175.900 0.247 0.000 1.036 178 Y CA -1.056 57.196 58.100 0.252 0.000 1.125 178 Y CB 1.089 39.697 38.460 0.247 0.000 1.194 178 Y HN 0.309 nan 8.280 nan 0.000 0.469 179 R N 1.802 122.591 120.500 0.481 0.000 2.422 179 R HA 0.361 4.701 4.340 0.000 0.000 0.307 179 R C -0.476 176.021 176.300 0.329 0.000 1.004 179 R CA -0.629 55.686 56.100 0.358 0.000 0.882 179 R CB 1.869 32.312 30.300 0.237 0.000 1.164 179 R HN 0.643 nan 8.270 nan 0.000 0.489 180 S N 1.390 117.216 115.700 0.210 0.000 2.579 180 S HA 0.057 4.527 4.470 0.000 0.000 0.275 180 S C 0.841 175.455 174.600 0.023 0.000 1.345 180 S CA -0.119 58.044 58.200 -0.061 0.000 1.031 180 S CB 0.648 63.573 63.200 -0.457 0.000 0.892 180 S HN 0.568 nan 8.310 nan 0.000 0.529 181 K N 1.700 122.102 120.400 0.003 0.000 2.404 181 K HA 0.150 4.470 4.320 0.000 0.000 0.194 181 K C 0.207 176.796 176.600 -0.017 0.000 1.023 181 K CA 0.223 56.516 56.287 0.010 0.000 1.094 181 K CB 0.207 32.717 32.500 0.017 0.000 0.841 181 K HN 0.434 nan 8.250 nan 0.000 0.523 182 K N 2.081 122.446 120.400 -0.059 0.000 2.144 182 K HA 0.202 4.522 4.320 0.000 0.000 0.270 182 K C -2.432 174.147 176.600 -0.034 0.000 1.005 182 K CA -1.958 54.295 56.287 -0.057 0.000 0.932 182 K CB 0.818 33.258 32.500 -0.100 0.000 1.021 182 K HN -0.107 nan 8.250 nan 0.000 0.462 183 P HA 0.006 nan 4.420 nan 0.000 0.272 183 P C -0.113 177.187 177.300 -0.001 0.000 1.223 183 P CA 0.009 63.109 63.100 0.000 0.000 0.784 183 P CB 0.972 32.674 31.700 0.002 0.000 0.923 184 A N 2.674 125.506 122.820 0.021 0.000 2.024 184 A HA -0.199 4.121 4.320 0.000 0.000 0.220 184 A C 2.206 179.800 177.584 0.016 0.000 1.164 184 A CA 2.235 54.292 52.037 0.034 0.000 0.643 184 A CB -1.647 17.382 19.000 0.047 0.000 0.806 184 A HN 0.677 nan 8.150 nan 0.000 0.451 185 S N -0.353 115.352 115.700 0.009 0.000 2.442 185 S HA 0.113 4.583 4.470 0.000 0.000 0.236 185 S C 1.640 176.237 174.600 -0.006 0.000 1.007 185 S CA 1.135 59.338 58.200 0.004 0.000 0.965 185 S CB -0.400 62.802 63.200 0.004 0.000 0.773 185 S HN 0.976 nan 8.310 nan 0.000 0.504 186 A N 0.369 123.181 122.820 -0.015 0.000 2.308 186 A HA 0.552 4.872 4.320 0.000 0.000 0.217 186 A C 0.261 177.818 177.584 -0.045 0.000 1.216 186 A CA -0.238 51.783 52.037 -0.027 0.000 0.864 186 A CB -0.034 18.948 19.000 -0.030 0.000 0.902 186 A HN 0.405 nan 8.150 nan 0.000 0.499 187 L N -0.499 120.700 121.223 -0.039 0.000 2.330 187 L HA 0.511 4.851 4.340 0.000 0.000 0.271 187 L C -0.103 176.752 176.870 -0.024 0.000 1.013 187 L CA -0.828 53.980 54.840 -0.053 0.000 0.816 187 L CB 1.532 43.558 42.059 -0.055 0.000 1.287 187 L HN 0.100 nan 8.230 nan 0.000 0.435 188 K N 2.852 123.230 120.400 -0.037 0.000 2.264 188 K HA 0.409 4.729 4.320 0.000 0.000 0.277 188 K C -0.545 176.050 176.600 -0.008 0.000 1.067 188 K CA -0.279 55.994 56.287 -0.022 0.000 0.900 188 K CB 0.404 32.881 32.500 -0.038 0.000 1.124 188 K HN 0.350 nan 8.250 nan 0.000 0.469 189 M N 6.699 126.310 119.600 0.019 0.000 2.200 189 M HA 0.231 4.711 4.480 0.000 0.000 0.355 189 M C -2.003 174.304 176.300 0.011 0.000 1.283 189 M CA -2.501 52.815 55.300 0.027 0.000 1.124 189 M CB 0.390 33.005 32.600 0.026 0.000 1.625 189 M HN 0.471 nan 8.290 nan 0.000 0.463 190 P HA 0.119 nan 4.420 nan 0.000 0.272 190 P C -0.312 177.058 177.300 0.117 0.000 1.223 190 P CA -0.117 62.992 63.100 0.015 0.000 0.784 190 P CB 0.863 32.551 31.700 -0.020 0.000 0.923 191 E N 0.993 121.298 120.200 0.174 0.000 2.376 191 E HA 0.100 4.450 4.350 0.000 0.000 0.254 191 E C 0.057 176.889 176.600 0.386 0.000 1.213 191 E CA -0.619 55.943 56.400 0.269 0.000 0.945 191 E CB 0.230 30.097 29.700 0.278 0.000 1.057 191 E HN 0.408 nan 8.360 nan 0.000 0.479 192 F N 2.977 123.058 119.950 0.220 0.000 2.604 192 F HA -0.113 4.414 4.527 -0.000 0.000 0.393 192 F C 0.797 176.688 175.800 0.152 0.000 1.043 192 F CA 0.916 58.986 58.000 0.116 0.000 1.227 192 F CB 0.162 39.167 39.000 0.008 0.000 1.016 192 F HN 0.363 nan 8.300 nan 0.000 0.556 193 H N 3.809 122.531 119.070 -0.580 0.000 2.928 193 H HA 0.440 4.996 4.556 -0.000 0.000 0.285 193 H C -1.891 172.901 175.328 -0.893 0.000 1.438 193 H CA -1.239 54.507 56.048 -0.503 0.000 1.176 193 H CB 0.718 30.310 29.762 -0.284 0.000 1.864 193 H HN 0.447 nan 8.280 nan 0.000 0.567 194 F N -0.046 119.848 119.950 -0.093 0.000 2.522 194 F HA 0.460 4.988 4.527 0.002 0.000 0.324 194 F C 0.166 175.888 175.800 -0.130 0.000 1.077 194 F CA -0.729 57.183 58.000 -0.147 0.000 0.944 194 F CB 2.300 41.278 39.000 -0.036 0.000 1.175 194 F HN 0.391 nan 8.300 nan 0.000 0.468 195 E N 1.646 121.839 120.200 -0.011 0.000 2.191 195 E HA 0.224 4.574 4.350 0.000 0.000 0.263 195 E C -1.524 174.938 176.600 -0.230 0.000 0.881 195 E CA -0.867 55.417 56.400 -0.193 0.000 0.757 195 E CB 1.604 31.151 29.700 -0.255 0.000 1.147 195 E HN 0.454 nan 8.360 nan 0.000 0.414 196 D N 2.384 122.619 120.400 -0.274 0.000 2.264 196 D HA 0.236 4.876 4.640 0.000 0.000 0.250 196 D C -0.412 175.667 176.300 -0.370 0.000 1.113 196 D CA 0.149 54.026 54.000 -0.205 0.000 0.871 196 D CB 0.758 41.485 40.800 -0.122 0.000 1.167 196 D HN 0.361 nan 8.370 nan 0.000 0.447 197 H N 1.563 120.590 119.070 -0.072 0.000 2.600 197 H HA 0.441 4.997 4.556 -0.000 0.000 0.357 197 H C -0.319 174.976 175.328 -0.055 0.000 1.106 197 H CA -0.582 55.412 56.048 -0.090 0.000 1.193 197 H CB 2.524 32.211 29.762 -0.126 0.000 1.594 197 H HN 0.213 nan 8.280 nan 0.000 0.526 198 R N 3.276 123.814 120.500 0.063 0.000 2.502 198 R HA 0.459 4.799 4.340 0.000 0.000 0.300 198 R C -1.329 174.995 176.300 0.041 0.000 0.984 198 R CA -0.568 55.575 56.100 0.071 0.000 0.882 198 R CB 1.004 31.358 30.300 0.091 0.000 1.180 198 R HN 0.540 nan 8.270 nan 0.000 0.444 199 I N 3.651 124.273 120.570 0.086 0.000 2.406 199 I HA 0.326 4.496 4.170 0.000 0.000 0.290 199 I C -0.449 175.780 176.117 0.186 0.000 0.999 199 I CA -0.594 60.761 61.300 0.093 0.000 1.124 199 I CB 2.059 40.096 38.000 0.062 0.000 1.289 199 I HN 0.492 nan 8.210 nan 0.000 0.441 200 E N 5.824 126.147 120.200 0.204 0.000 2.224 200 E HA 0.572 4.922 4.350 0.000 0.000 0.265 200 E C -1.380 175.337 176.600 0.195 0.000 0.878 200 E CA -0.727 55.802 56.400 0.214 0.000 0.759 200 E CB 3.299 33.145 29.700 0.243 0.000 1.164 200 E HN 0.212 nan 8.360 nan 0.000 0.414 201 V N 3.066 123.079 119.914 0.166 0.000 2.540 201 V HA 0.333 4.453 4.120 0.000 0.000 0.302 201 V C -0.639 175.549 176.094 0.155 0.000 1.035 201 V CA -0.895 61.506 62.300 0.168 0.000 0.873 201 V CB 1.816 33.734 31.823 0.159 0.000 0.992 201 V HN 0.560 nan 8.190 nan 0.000 0.428 202 K N 2.749 123.248 120.400 0.166 0.000 2.274 202 K HA 0.442 4.762 4.320 0.000 0.000 0.262 202 K C -0.378 176.314 176.600 0.153 0.000 0.961 202 K CA -0.392 55.970 56.287 0.126 0.000 0.833 202 K CB 1.901 34.448 32.500 0.078 0.000 1.102 202 K HN 0.706 nan 8.250 nan 0.000 0.436 203 E N 3.376 123.637 120.200 0.102 0.000 1.996 203 E HA 0.051 4.401 4.350 0.000 0.000 0.280 203 E C 0.216 176.744 176.600 -0.120 0.000 1.092 203 E CA -0.246 56.118 56.400 -0.060 0.000 0.862 203 E CB 0.454 30.144 29.700 -0.017 0.000 1.066 203 E HN 0.411 nan 8.360 nan 0.000 0.396 204 V N 3.938 123.762 119.914 -0.150 0.000 2.346 204 V HA -0.114 4.006 4.120 0.000 0.000 0.244 204 V C 0.945 176.979 176.094 -0.100 0.000 1.037 204 V CA 1.189 63.435 62.300 -0.090 0.000 1.029 204 V CB -0.234 31.555 31.823 -0.057 0.000 0.663 204 V HN 0.672 nan 8.190 nan 0.000 0.454 205 Q N 0.221 119.942 119.800 -0.131 0.000 2.304 205 Q HA 0.254 4.594 4.340 0.000 0.000 0.270 205 Q C -0.710 175.180 176.000 -0.183 0.000 1.035 205 Q CA -0.788 54.966 55.803 -0.082 0.000 0.781 205 Q CB 1.398 30.185 28.738 0.081 0.000 1.261 205 Q HN 0.145 nan 8.270 nan 0.000 0.444 206 K N 1.718 122.049 120.400 -0.116 0.000 2.365 206 K HA -0.098 4.222 4.320 0.000 0.000 0.268 206 K C 0.654 177.207 176.600 -0.078 0.000 1.173 206 K CA 1.572 57.804 56.287 -0.092 0.000 1.204 206 K CB -0.370 32.108 32.500 -0.038 0.000 0.832 206 K HN 1.010 nan 8.250 nan 0.000 0.481 207 G N 3.371 112.139 108.800 -0.053 0.000 2.187 207 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 207 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 207 G C 0.814 175.742 174.900 0.047 0.000 1.000 207 G CA 0.774 45.928 45.100 0.091 0.000 0.718 207 G HN 0.585 nan 8.290 nan 0.000 0.519 208 K N -1.123 119.195 120.400 -0.137 0.000 2.585 208 K HA 0.189 4.509 4.320 0.000 0.000 0.198 208 K C 0.271 176.634 176.600 -0.395 0.000 1.403 208 K CA 0.673 56.834 56.287 -0.210 0.000 1.021 208 K CB 0.577 32.964 32.500 -0.189 0.000 1.558 208 K HN 0.540 nan 8.250 nan 0.000 0.524 209 H N -0.697 118.211 119.070 -0.271 0.000 2.609 209 H HA 0.452 5.008 4.556 -0.000 0.000 0.344 209 H C -1.314 173.760 175.328 -0.424 0.000 1.040 209 H CA -0.469 55.461 56.048 -0.196 0.000 1.216 209 H CB 1.265 30.955 29.762 -0.121 0.000 1.529 209 H HN -0.099 nan 8.280 nan 0.000 0.519 210 Y N 0.455 120.836 120.300 0.135 0.000 2.545 210 Y HA 0.362 4.912 4.550 -0.000 0.000 0.348 210 Y C -0.198 175.757 175.900 0.093 0.000 1.002 210 Y CA -0.958 57.198 58.100 0.094 0.000 1.039 210 Y CB 2.062 40.565 38.460 0.070 0.000 1.271 210 Y HN 0.530 nan 8.280 nan 0.000 0.467 211 E N 1.662 122.003 120.200 0.235 0.000 2.222 211 E HA 0.398 4.748 4.350 0.000 0.000 0.267 211 E C -1.458 175.248 176.600 0.176 0.000 0.884 211 E CA -1.048 55.453 56.400 0.167 0.000 0.764 211 E CB 2.625 32.392 29.700 0.111 0.000 1.169 211 E HN 0.476 nan 8.360 nan 0.000 0.413 212 Q N 2.728 122.622 119.800 0.155 0.000 2.304 212 Q HA 0.306 4.646 4.340 0.000 0.000 0.270 212 Q C -1.982 174.116 176.000 0.164 0.000 1.035 212 Q CA -0.814 55.080 55.803 0.152 0.000 0.781 212 Q CB 1.507 30.316 28.738 0.118 0.000 1.261 212 Q HN 0.613 nan 8.270 nan 0.000 0.444 213 Y N 2.262 122.591 120.300 0.048 0.000 2.377 213 Y HA 0.535 5.085 4.550 -0.000 0.000 0.339 213 Y C -1.302 174.618 175.900 0.033 0.000 1.011 213 Y CA -0.550 57.566 58.100 0.027 0.000 1.093 213 Y CB 1.717 40.193 38.460 0.028 0.000 1.201 213 Y HN 0.706 nan 8.280 nan 0.000 0.455 214 E N 4.194 123.942 120.200 -0.754 0.000 2.293 214 E HA 0.779 5.129 4.350 0.000 0.000 0.270 214 E C -1.866 174.241 176.600 -0.822 0.000 0.879 214 E CA -1.089 54.922 56.400 -0.648 0.000 0.756 214 E CB 1.667 31.218 29.700 -0.248 0.000 1.208 214 E HN 0.845 nan 8.360 nan 0.000 0.428 215 A N 2.345 124.855 122.820 -0.516 0.000 2.342 215 A HA 0.882 5.202 4.320 0.000 0.000 0.323 215 A C -1.206 176.290 177.584 -0.147 0.000 1.125 215 A CA -0.190 51.697 52.037 -0.249 0.000 0.785 215 A CB 1.645 20.592 19.000 -0.088 0.000 1.221 215 A HN 0.593 nan 8.150 nan 0.000 0.463 216 A N 1.378 124.115 122.820 -0.139 0.000 2.455 216 A HA 0.711 5.032 4.320 0.000 0.000 0.300 216 A C -1.281 176.164 177.584 -0.233 0.000 1.040 216 A CA -0.444 51.446 52.037 -0.246 0.000 0.697 216 A CB 1.515 20.372 19.000 -0.239 0.000 1.265 216 A HN 1.386 nan 8.150 nan 0.000 0.407 217 V N 1.198 120.935 119.914 -0.296 0.000 2.623 217 V HA 0.726 4.846 4.120 0.000 0.000 0.304 217 V C 0.268 176.169 176.094 -0.321 0.000 1.054 217 V CA -0.380 61.767 62.300 -0.254 0.000 0.882 217 V CB 1.589 33.321 31.823 -0.152 0.000 1.002 217 V HN 1.405 nan 8.190 nan 0.000 0.424 218 A N 5.725 128.281 122.820 -0.441 0.000 2.292 218 A HA 0.983 5.303 4.320 0.000 0.000 0.319 218 A C -0.021 177.388 177.584 -0.292 0.000 1.206 218 A CA -0.540 51.232 52.037 -0.441 0.000 0.835 218 A CB 0.767 19.179 19.000 -0.980 0.000 1.164 218 A HN 1.062 nan 8.150 nan 0.000 0.505 219 R N 0.906 121.324 120.500 -0.137 0.000 2.733 219 R HA 0.642 4.982 4.340 0.000 0.000 0.272 219 R C -1.635 174.685 176.300 0.034 0.000 1.029 219 R CA -0.853 55.182 56.100 -0.109 0.000 0.888 219 R CB 0.525 30.819 30.300 -0.010 0.000 1.251 219 R HN 0.443 nan 8.270 nan 0.000 0.464 223 A N 1.224 124.049 122.820 0.008 0.000 1.873 223 A HA 0.367 4.687 4.320 0.000 0.000 0.215 223 A C 1.386 178.965 177.584 -0.008 0.000 1.186 223 A CA 1.756 53.786 52.037 -0.011 0.000 0.616 223 A CB -0.039 18.937 19.000 -0.041 0.000 0.823 223 A HN 0.214 nan 8.150 nan 0.000 0.442 224 A N 1.335 124.149 122.820 -0.010 0.000 2.511 224 A HA 0.601 4.921 4.320 0.000 0.000 0.340 224 A C -2.319 175.276 177.584 0.018 0.000 1.396 224 A CA -1.345 50.690 52.037 -0.003 0.000 0.887 224 A CB -0.104 18.887 19.000 -0.016 0.000 1.145 224 A HN 0.352 nan 8.150 nan 0.000 0.497 225 P HA 0.399 nan 4.420 nan 0.000 0.279 225 P C 0.127 177.442 177.300 0.025 0.000 1.252 225 P CA -0.273 62.847 63.100 0.034 0.000 0.811 225 P CB 1.346 33.064 31.700 0.029 0.000 1.035 226 S N -0.109 115.609 115.700 0.029 0.000 2.617 226 S HA 0.195 4.665 4.470 0.000 0.000 0.269 226 S C 0.967 175.571 174.600 0.006 0.000 1.292 226 S CA -0.456 57.755 58.200 0.018 0.000 1.010 226 S CB 0.510 63.727 63.200 0.028 0.000 0.944 226 S HN 0.382 nan 8.310 nan 0.000 0.536 227 K N 1.845 122.245 120.400 -0.001 0.000 2.276 227 K HA 0.286 4.606 4.320 0.000 0.000 0.198 227 K C 1.395 177.989 176.600 -0.009 0.000 1.052 227 K CA 0.438 56.722 56.287 -0.005 0.000 0.984 227 K CB -0.099 32.396 32.500 -0.007 0.000 0.836 227 K HN 0.543 nan 8.250 nan 0.000 0.490 228 L N 0.068 121.287 121.223 -0.007 0.000 2.591 228 L HA 0.121 4.461 4.340 0.000 0.000 0.228 228 L C 0.771 177.631 176.870 -0.016 0.000 1.133 228 L CA 0.342 55.176 54.840 -0.009 0.000 0.880 228 L CB 0.266 42.321 42.059 -0.006 0.000 1.033 228 L HN 0.418 nan 8.230 nan 0.000 0.450 229 G N -0.858 107.928 108.800 -0.023 0.000 2.132 229 G HA2 -0.254 3.706 3.960 0.000 0.000 0.228 229 G HA3 -0.254 3.706 3.960 0.000 0.000 0.228 229 G C 0.209 175.030 174.900 -0.132 0.000 1.000 229 G CA -0.262 44.797 45.100 -0.069 0.000 0.693 229 G HN 0.374 nan 8.290 nan 0.000 0.515 230 H N 0.299 119.267 119.070 -0.169 0.000 2.499 230 H HA 0.457 5.013 4.556 0.000 0.000 0.352 230 H C 0.940 176.106 175.328 -0.269 0.000 1.237 230 H CA -0.373 55.526 56.048 -0.247 0.000 1.343 230 H CB 0.803 30.482 29.762 -0.138 0.000 1.578 230 H HN 0.335 nan 8.280 nan 0.000 0.577 231 H N 0.000 119.042 119.070 -0.047 0.000 2.539 231 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 231 H CA 0.000 55.953 56.048 -0.159 0.000 1.023 231 H CB 0.000 29.300 29.762 -0.771 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496