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 2a56_1_B DATA FIRST_RESID 66 DATA SEQUENCE SKTFIKYVSG IPDYFKQSFP EGFTWERTTT YEDGGFLTAH QDTSLDGDCL DATA SEQUENCE VYKVKILGNN FPADGPVMQN KAGRWEPSTE IVYEVDGVLR GQSLMALKCP DATA SEQUENCE GGRHLTCHLH TTYRSKKPAS ALKMPGFHFE DHRIEIMEEV EKGKCYKQYE DATA SEQUENCE AAVGRYCDAA PSKLGHN 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 0.000 174.681 174.600 0.135 0.000 1.055 66 S CA 0.000 58.237 58.200 0.062 0.000 1.107 66 S CB 0.000 63.368 63.200 0.281 0.000 0.593 67 K N 0.551 120.917 120.400 -0.056 0.000 2.525 67 K HA 0.068 4.388 4.320 0.000 0.000 0.192 67 K C 1.471 177.895 176.600 -0.293 0.000 1.029 67 K CA 0.665 56.677 56.287 -0.459 0.000 1.029 67 K CB -0.359 31.236 32.500 -1.508 0.000 0.814 67 K HN 0.492 nan 8.250 nan 0.000 0.503 68 T N 0.655 115.238 114.554 0.048 0.000 2.962 68 T HA -0.038 4.312 4.350 0.000 0.000 0.270 68 T C 0.460 174.977 174.700 -0.304 0.000 1.088 68 T CA 0.770 62.846 62.100 -0.039 0.000 1.127 68 T CB -0.165 68.645 68.868 -0.098 0.000 0.883 68 T HN 0.081 nan 8.240 nan 0.000 0.493 69 F N 1.763 121.753 119.950 0.067 0.000 2.441 69 F HA 0.489 5.016 4.527 -0.000 0.000 0.337 69 F C -0.016 175.748 175.800 -0.060 0.000 1.182 69 F CA -0.770 57.239 58.000 0.016 0.000 1.279 69 F CB -0.230 38.776 39.000 0.010 0.000 1.614 69 F HN -0.022 nan 8.300 nan 0.000 0.574 70 I N 1.322 121.908 120.570 0.026 0.000 2.533 70 I HA 0.262 4.433 4.170 0.000 0.000 0.290 70 I C -0.351 175.689 176.117 -0.129 0.000 1.056 70 I CA -1.096 60.118 61.300 -0.144 0.000 1.057 70 I CB 2.405 40.200 38.000 -0.341 0.000 1.240 70 I HN 0.120 nan 8.210 nan 0.000 0.423 71 K N 5.990 126.284 120.400 -0.176 0.000 2.273 71 K HA 0.315 4.635 4.320 0.000 0.000 0.287 71 K C -1.483 174.991 176.600 -0.210 0.000 1.089 71 K CA -0.273 55.951 56.287 -0.106 0.000 0.909 71 K CB 0.377 32.837 32.500 -0.067 0.000 1.123 71 K HN 0.380 nan 8.250 nan 0.000 0.473 72 Y N 3.429 123.695 120.300 -0.056 0.000 2.327 72 Y HA 0.164 4.714 4.550 -0.000 0.000 0.336 72 Y C 0.568 176.414 175.900 -0.091 0.000 1.035 72 Y CA -0.480 57.560 58.100 -0.101 0.000 1.165 72 Y CB 1.228 39.615 38.460 -0.122 0.000 1.181 72 Y HN 0.345 nan 8.280 nan 0.000 0.494 73 V N -0.774 119.152 119.914 0.019 0.000 3.193 73 V HA 0.602 4.722 4.120 0.000 0.000 0.320 73 V C 0.515 176.601 176.094 -0.014 0.000 1.112 73 V CA -0.851 61.452 62.300 0.004 0.000 1.026 73 V CB 1.437 33.255 31.823 -0.008 0.000 1.128 73 V HN 0.837 nan 8.190 nan 0.000 0.452 74 S N 0.408 116.126 115.700 0.031 0.000 3.445 74 S HA -0.154 4.316 4.470 0.000 0.000 0.319 74 S C 1.398 176.057 174.600 0.098 0.000 1.209 74 S CA 1.652 59.908 58.200 0.093 0.000 0.934 74 S CB -1.748 61.559 63.200 0.180 0.000 0.999 74 S HN 2.802 nan 8.310 nan 0.000 0.582 75 G N 0.017 108.841 108.800 0.040 0.000 2.155 75 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 75 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 75 G C 0.065 174.950 174.900 -0.025 0.000 0.983 75 G CA 0.227 45.341 45.100 0.022 0.000 0.676 75 G HN 0.795 nan 8.290 nan 0.000 0.528 76 I N 2.049 122.563 120.570 -0.094 0.000 2.662 76 I HA 0.150 4.321 4.170 0.000 0.000 0.285 76 I C -1.404 174.498 176.117 -0.358 0.000 1.161 76 I CA -1.505 59.654 61.300 -0.234 0.000 1.415 76 I CB 0.549 38.311 38.000 -0.398 0.000 1.385 76 I HN -0.060 nan 8.210 nan 0.000 0.552 77 P HA -0.021 nan 4.420 nan 0.000 0.269 77 P C -0.698 176.201 177.300 -0.668 0.000 1.209 77 P CA -0.125 62.760 63.100 -0.360 0.000 0.776 77 P CB 0.464 32.038 31.700 -0.210 0.000 0.876 78 D N 1.863 121.915 120.400 -0.579 0.000 2.485 78 D HA 0.031 4.671 4.640 0.000 0.000 0.221 78 D C 0.659 176.754 176.300 -0.342 0.000 1.112 78 D CA -0.469 53.141 54.000 -0.650 0.000 0.911 78 D CB -0.052 40.557 40.800 -0.318 0.000 1.019 78 D HN 0.309 nan 8.370 nan 0.000 0.516 79 Y N 3.776 123.723 120.300 -0.588 0.000 2.193 79 Y HA -0.259 4.291 4.550 -0.000 0.000 0.285 79 Y C 1.156 176.683 175.900 -0.622 0.000 1.166 79 Y CA 1.826 59.543 58.100 -0.639 0.000 1.181 79 Y CB -0.161 37.759 38.460 -0.900 0.000 0.976 79 Y HN 0.357 nan 8.280 nan 0.000 0.520 80 F N -0.123 119.681 119.950 -0.244 0.000 2.098 80 F HA -0.076 4.451 4.527 -0.000 0.000 0.294 80 F C 2.319 178.106 175.800 -0.022 0.000 1.107 80 F CA 1.388 59.151 58.000 -0.395 0.000 1.234 80 F CB -0.535 38.206 39.000 -0.432 0.000 1.002 80 F HN -0.233 nan 8.300 nan 0.000 0.472 81 K N 0.245 120.796 120.400 0.252 0.000 2.147 81 K HA -0.179 4.141 4.320 0.000 0.000 0.205 81 K C 1.952 178.677 176.600 0.208 0.000 1.049 81 K CA 1.196 57.667 56.287 0.306 0.000 0.936 81 K CB -0.312 32.281 32.500 0.154 0.000 0.722 81 K HN 0.403 nan 8.250 nan 0.000 0.446 82 Q N 0.040 119.839 119.800 -0.002 0.000 2.224 82 Q HA -0.061 4.280 4.340 0.000 0.000 0.203 82 Q C 1.768 177.705 176.000 -0.105 0.000 0.970 82 Q CA 1.056 56.816 55.803 -0.072 0.000 0.865 82 Q CB 0.145 28.782 28.738 -0.168 0.000 0.922 82 Q HN 0.168 nan 8.270 nan 0.000 0.445 83 S N 0.030 115.608 115.700 -0.203 0.000 2.515 83 S HA 0.011 4.481 4.470 0.000 0.000 0.231 83 S C 0.190 174.616 174.600 -0.290 0.000 0.987 83 S CA 0.320 58.333 58.200 -0.312 0.000 0.936 83 S CB -0.010 62.955 63.200 -0.393 0.000 0.766 83 S HN 0.160 nan 8.310 nan 0.000 0.528 84 F N 2.034 122.006 119.950 0.036 0.000 2.380 84 F HA 0.275 4.802 4.527 -0.000 0.000 0.325 84 F C -0.989 174.817 175.800 0.010 0.000 1.136 84 F CA -2.126 55.897 58.000 0.039 0.000 1.171 84 F CB 0.285 39.315 39.000 0.049 0.000 1.230 84 F HN -0.090 nan 8.300 nan 0.000 0.554 85 P HA -0.049 nan 4.420 nan 0.000 0.231 85 P C 0.693 178.117 177.300 0.205 0.000 1.168 85 P CA 0.969 64.233 63.100 0.274 0.000 0.779 85 P CB 0.246 32.031 31.700 0.142 0.000 0.844 86 E N 0.487 120.719 120.200 0.054 0.000 2.038 86 E HA 0.091 4.442 4.350 0.000 0.000 0.195 86 E C 1.439 177.980 176.600 -0.099 0.000 1.000 86 E CA 1.713 58.103 56.400 -0.017 0.000 0.803 86 E CB -0.811 28.862 29.700 -0.046 0.000 0.750 86 E HN 0.368 nan 8.360 nan 0.000 0.448 87 G N -0.970 107.622 108.800 -0.346 0.000 2.500 87 G HA2 0.030 3.991 3.960 0.000 0.000 0.209 87 G HA3 0.030 3.991 3.960 0.000 0.000 0.209 87 G C -0.718 174.024 174.900 -0.263 0.000 1.283 87 G CA -0.531 44.203 45.100 -0.611 0.000 0.960 87 G HN 0.414 nan 8.290 nan 0.000 0.528 88 F N -2.011 117.801 119.950 -0.230 0.000 2.711 88 F HA 0.903 5.430 4.527 0.000 0.000 0.313 88 F C 0.009 175.822 175.800 0.022 0.000 1.141 88 F CA -0.277 57.683 58.000 -0.067 0.000 0.941 88 F CB 1.417 40.428 39.000 0.018 0.000 1.349 88 F HN 1.279 nan 8.300 nan 0.000 0.464 89 T N -1.139 113.591 114.554 0.292 0.000 2.930 89 T HA 0.752 5.102 4.350 0.000 0.000 0.290 89 T C -1.400 173.526 174.700 0.377 0.000 1.052 89 T CA -0.597 61.558 62.100 0.093 0.000 1.017 89 T CB 2.194 71.071 68.868 0.014 0.000 1.137 89 T HN 1.259 nan 8.240 nan 0.000 0.511 90 W N 1.036 122.379 121.300 0.073 0.000 3.083 90 W HA 0.732 5.393 4.660 0.001 0.000 0.333 90 W C -1.421 175.047 176.519 -0.085 0.000 1.217 90 W CA -1.049 56.325 57.345 0.048 0.000 1.170 90 W CB 1.217 30.763 29.460 0.143 0.000 1.437 90 W HN 1.031 nan 8.180 nan 0.000 0.557 91 E N 2.158 122.581 120.200 0.370 0.000 2.314 91 E HA 0.761 5.111 4.350 0.000 0.000 0.272 91 E C -1.622 175.147 176.600 0.283 0.000 0.884 91 E CA -1.167 55.410 56.400 0.296 0.000 0.753 91 E CB 3.486 33.305 29.700 0.197 0.000 1.213 91 E HN 0.560 nan 8.360 nan 0.000 0.432 92 R N 1.290 121.967 120.500 0.296 0.000 2.566 92 R HA 0.369 4.709 4.340 0.000 0.000 0.271 92 R C -1.644 174.759 176.300 0.171 0.000 1.071 92 R CA -0.393 55.815 56.100 0.181 0.000 0.915 92 R CB 2.639 33.024 30.300 0.142 0.000 1.228 92 R HN 0.671 nan 8.270 nan 0.000 0.449 93 T N 2.435 117.070 114.554 0.136 0.000 2.809 93 T HA 0.323 4.674 4.350 0.000 0.000 0.284 93 T C -0.827 173.995 174.700 0.203 0.000 0.992 93 T CA -0.364 61.837 62.100 0.167 0.000 0.957 93 T CB 1.666 70.601 68.868 0.111 0.000 0.942 93 T HN 0.434 nan 8.240 nan 0.000 0.439 94 T N 3.448 118.122 114.554 0.200 0.000 2.749 94 T HA 0.502 4.852 4.350 0.000 0.000 0.287 94 T C 0.469 175.246 174.700 0.127 0.000 0.970 94 T CA -0.680 61.489 62.100 0.116 0.000 0.980 94 T CB 0.671 69.577 68.868 0.064 0.000 0.924 94 T HN 0.699 nan 8.240 nan 0.000 0.456 95 T N 1.743 116.319 114.554 0.035 0.000 2.758 95 T HA 0.557 4.907 4.350 0.000 0.000 0.285 95 T C -0.616 173.969 174.700 -0.193 0.000 0.981 95 T CA -0.723 61.315 62.100 -0.105 0.000 0.965 95 T CB 0.164 69.020 68.868 -0.020 0.000 0.927 95 T HN 0.373 nan 8.240 nan 0.000 0.448 96 Y N 1.996 122.163 120.300 -0.223 0.000 2.301 96 Y HA 0.243 4.794 4.550 0.000 0.000 0.325 96 Y C 1.951 177.777 175.900 -0.123 0.000 1.203 96 Y CA -0.898 57.148 58.100 -0.089 0.000 1.255 96 Y CB 1.311 39.747 38.460 -0.040 0.000 1.232 96 Y HN 0.855 nan 8.280 nan 0.000 0.501 97 E N -0.054 120.207 120.200 0.103 0.000 2.204 97 E HA -0.216 4.134 4.350 0.000 0.000 0.195 97 E C 0.250 176.867 176.600 0.029 0.000 0.990 97 E CA 1.625 58.055 56.400 0.051 0.000 0.821 97 E CB -0.133 29.608 29.700 0.068 0.000 0.750 97 E HN 0.747 nan 8.360 nan 0.000 0.477 98 D N -0.600 119.830 120.400 0.050 0.000 2.358 98 D HA 0.151 4.791 4.640 0.000 0.000 0.224 98 D C 1.187 177.454 176.300 -0.055 0.000 1.123 98 D CA 0.305 54.313 54.000 0.012 0.000 0.833 98 D CB 0.566 41.390 40.800 0.041 0.000 0.946 98 D HN 0.358 nan 8.370 nan 0.000 0.505 99 G N -0.896 107.817 108.800 -0.144 0.000 2.213 99 G HA2 -0.152 3.808 3.960 0.000 0.000 0.226 99 G HA3 -0.152 3.808 3.960 0.000 0.000 0.226 99 G C 0.694 175.290 174.900 -0.506 0.000 0.992 99 G CA -0.193 44.749 45.100 -0.263 0.000 0.632 99 G HN 0.759 nan 8.290 nan 0.000 0.511 100 G N 0.004 108.456 108.800 -0.580 0.000 2.441 100 G HA2 0.498 4.458 3.960 0.000 0.000 0.243 100 G HA3 0.498 4.458 3.960 0.000 0.000 0.243 100 G C -0.507 173.823 174.900 -0.950 0.000 1.281 100 G CA -0.064 44.300 45.100 -1.226 0.000 0.854 100 G HN 0.376 nan 8.290 nan 0.000 0.560 101 F N 0.205 119.802 119.950 -0.588 0.000 2.520 101 F HA 0.497 5.024 4.527 0.000 0.000 0.322 101 F C 0.007 175.861 175.800 0.090 0.000 1.103 101 F CA -0.749 57.184 58.000 -0.111 0.000 0.926 101 F CB 2.566 41.531 39.000 -0.058 0.000 1.154 101 F HN 0.304 nan 8.300 nan 0.000 0.453 102 L N 2.946 124.448 121.223 0.465 0.000 2.372 102 L HA 0.587 4.927 4.340 0.000 0.000 0.273 102 L C -0.842 176.225 176.870 0.328 0.000 0.989 102 L CA 0.100 55.217 54.840 0.462 0.000 0.841 102 L CB 1.403 43.810 42.059 0.580 0.000 1.225 102 L HN 0.587 nan 8.230 nan 0.000 0.414 103 T N 3.752 118.463 114.554 0.261 0.000 2.824 103 T HA 0.859 5.209 4.350 0.000 0.000 0.280 103 T C -0.499 174.320 174.700 0.199 0.000 0.995 103 T CA -0.426 61.795 62.100 0.202 0.000 1.009 103 T CB 1.639 70.586 68.868 0.131 0.000 0.955 103 T HN 0.661 nan 8.240 nan 0.000 0.452 104 A N 2.465 125.423 122.820 0.230 0.000 2.515 104 A HA 0.713 5.033 4.320 0.000 0.000 0.298 104 A C -1.305 176.349 177.584 0.117 0.000 1.059 104 A CA -0.750 51.406 52.037 0.198 0.000 0.698 104 A CB 1.427 20.613 19.000 0.310 0.000 1.289 104 A HN 0.903 nan 8.150 nan 0.000 0.404 105 H N 1.855 120.825 119.070 -0.167 0.000 2.600 105 H HA 0.600 5.156 4.556 0.000 0.000 0.357 105 H C -1.553 173.422 175.328 -0.589 0.000 1.106 105 H CA -0.262 55.591 56.048 -0.326 0.000 1.193 105 H CB 1.862 31.523 29.762 -0.167 0.000 1.594 105 H HN 0.710 nan 8.280 nan 0.000 0.526 106 Q N 3.688 122.537 119.800 -1.585 0.000 2.359 106 Q HA 0.193 4.533 4.340 0.000 0.000 0.274 106 Q C -1.722 173.633 176.000 -1.075 0.000 1.074 106 Q CA -0.700 54.304 55.803 -1.333 0.000 0.810 106 Q CB 2.458 30.079 28.738 -1.861 0.000 1.342 106 Q HN 0.838 nan 8.270 nan 0.000 0.427 107 D N 2.024 122.079 120.400 -0.574 0.000 2.308 107 D HA 0.388 5.028 4.640 0.000 0.000 0.242 107 D C -1.166 174.980 176.300 -0.256 0.000 1.059 107 D CA -0.125 53.672 54.000 -0.339 0.000 0.830 107 D CB 1.480 42.197 40.800 -0.139 0.000 1.161 107 D HN 0.395 nan 8.370 nan 0.000 0.494 108 T N 2.202 116.545 114.554 -0.352 0.000 2.770 108 T HA 0.416 4.766 4.350 0.000 0.000 0.283 108 T C -0.042 174.558 174.700 -0.166 0.000 0.988 108 T CA -0.612 61.326 62.100 -0.270 0.000 0.957 108 T CB 1.222 69.603 68.868 -0.812 0.000 0.930 108 T HN 0.423 nan 8.240 nan 0.000 0.443 109 S N 2.742 118.464 115.700 0.036 0.000 2.671 109 S HA 0.828 5.298 4.470 0.000 0.000 0.299 109 S C -1.183 173.537 174.600 0.201 0.000 1.116 109 S CA -1.038 57.217 58.200 0.093 0.000 0.912 109 S CB 1.513 64.737 63.200 0.040 0.000 1.130 109 S HN 0.463 nan 8.310 nan 0.000 0.501 110 L N 1.788 123.141 121.223 0.217 0.000 2.316 110 L HA 0.594 4.934 4.340 0.000 0.000 0.280 110 L C -1.337 175.571 176.870 0.063 0.000 1.006 110 L CA -0.166 54.755 54.840 0.135 0.000 0.836 110 L CB 1.273 43.426 42.059 0.157 0.000 1.221 110 L HN 0.856 nan 8.230 nan 0.000 0.418 111 D N 4.433 124.845 120.400 0.020 0.000 2.485 111 D HA 0.534 5.174 4.640 0.000 0.000 0.221 111 D C 0.939 177.237 176.300 -0.004 0.000 1.112 111 D CA 0.953 54.958 54.000 0.008 0.000 0.911 111 D CB 0.658 41.457 40.800 -0.002 0.000 1.019 111 D HN 0.852 nan 8.370 nan 0.000 0.516 112 G N 4.652 113.453 108.800 0.001 0.000 2.846 112 G HA2 -0.365 3.595 3.960 0.000 0.000 0.317 112 G HA3 -0.365 3.595 3.960 0.000 0.000 0.317 112 G C 0.783 175.671 174.900 -0.020 0.000 1.210 112 G CA 0.481 45.578 45.100 -0.006 0.000 0.972 112 G HN 0.515 nan 8.290 nan 0.000 0.567 113 D N 0.039 120.425 120.400 -0.024 0.000 2.379 113 D HA 0.301 4.941 4.640 0.000 0.000 0.208 113 D C 0.444 176.719 176.300 -0.042 0.000 1.065 113 D CA 0.507 54.486 54.000 -0.034 0.000 0.848 113 D CB 0.381 41.168 40.800 -0.021 0.000 0.949 113 D HN 0.486 nan 8.370 nan 0.000 0.509 114 C N 1.603 120.879 119.300 -0.040 0.000 2.303 114 C HA 0.497 4.957 4.460 0.000 0.000 0.326 114 C C 0.142 175.093 174.990 -0.065 0.000 1.285 114 C CA -0.904 58.086 59.018 -0.047 0.000 1.675 114 C CB -0.831 26.883 27.740 -0.042 0.000 2.289 114 C HN 0.105 nan 8.230 nan 0.000 0.512 115 L N 5.883 127.054 121.223 -0.087 0.000 2.426 115 L HA 0.478 4.818 4.340 0.000 0.000 0.271 115 L C -0.179 176.557 176.870 -0.223 0.000 1.169 115 L CA -0.080 54.695 54.840 -0.109 0.000 0.836 115 L CB 0.831 42.846 42.059 -0.074 0.000 1.112 115 L HN 0.378 nan 8.230 nan 0.000 0.465 116 V N 2.809 122.642 119.914 -0.134 0.000 2.483 116 V HA 0.361 4.481 4.120 0.000 0.000 0.297 116 V C -0.894 175.214 176.094 0.025 0.000 1.027 116 V CA -0.688 61.538 62.300 -0.123 0.000 0.855 116 V CB 1.322 33.125 31.823 -0.032 0.000 0.995 116 V HN 0.337 nan 8.190 nan 0.000 0.424 117 Y N 3.055 123.356 120.300 0.001 0.000 2.360 117 Y HA 0.646 5.196 4.550 -0.000 0.000 0.337 117 Y C 0.345 176.219 175.900 -0.045 0.000 1.039 117 Y CA -1.960 56.120 58.100 -0.032 0.000 1.109 117 Y CB 1.535 40.006 38.460 0.019 0.000 1.201 117 Y HN 0.479 nan 8.280 nan 0.000 0.458 118 K N 3.014 123.454 120.400 0.067 0.000 2.502 118 K HA 0.691 5.011 4.320 0.000 0.000 0.254 118 K C -1.508 175.050 176.600 -0.069 0.000 0.947 118 K CA -0.755 55.537 56.287 0.008 0.000 0.834 118 K CB 2.385 34.884 32.500 -0.002 0.000 1.112 118 K HN 0.347 nan 8.250 nan 0.000 0.427 119 V N 2.674 122.566 119.914 -0.037 0.000 2.604 119 V HA 0.405 4.525 4.120 0.000 0.000 0.305 119 V C -0.522 175.561 176.094 -0.019 0.000 1.043 119 V CA -0.998 61.251 62.300 -0.085 0.000 0.888 119 V CB 1.758 33.562 31.823 -0.031 0.000 0.995 119 V HN 0.656 nan 8.190 nan 0.000 0.429 120 K N 4.510 124.901 120.400 -0.016 0.000 2.270 120 K HA 0.789 5.109 4.320 0.000 0.000 0.255 120 K C -1.358 175.272 176.600 0.050 0.000 0.936 120 K CA -0.479 55.826 56.287 0.031 0.000 0.809 120 K CB 2.425 34.953 32.500 0.047 0.000 1.131 120 K HN 0.548 nan 8.250 nan 0.000 0.427 121 I N 3.875 124.485 120.570 0.067 0.000 2.533 121 I HA 0.371 4.542 4.170 0.000 0.000 0.290 121 I C -1.107 175.068 176.117 0.098 0.000 1.056 121 I CA -0.818 60.542 61.300 0.099 0.000 1.057 121 I CB 1.677 39.746 38.000 0.113 0.000 1.240 121 I HN 0.340 nan 8.210 nan 0.000 0.423 122 L N 5.364 126.658 121.223 0.118 0.000 2.372 122 L HA 0.700 5.040 4.340 0.000 0.000 0.274 122 L C -0.067 176.910 176.870 0.178 0.000 0.988 122 L CA -0.438 54.472 54.840 0.118 0.000 0.833 122 L CB 1.981 44.088 42.059 0.080 0.000 1.236 122 L HN 0.704 nan 8.230 nan 0.000 0.410 123 G N 2.114 111.043 108.800 0.215 0.000 2.495 123 G HA2 0.715 4.675 3.960 0.000 0.000 0.318 123 G HA3 0.715 4.675 3.960 0.000 0.000 0.318 123 G C -1.292 173.815 174.900 0.344 0.000 1.257 123 G CA -0.446 44.871 45.100 0.362 0.000 0.962 123 G HN 0.730 nan 8.290 nan 0.000 0.483 124 N N -0.388 118.523 118.700 0.351 0.000 2.961 124 N HA 0.326 5.066 4.740 0.000 0.000 0.245 124 N C 0.063 175.628 175.510 0.091 0.000 1.404 124 N CA -0.912 52.277 53.050 0.233 0.000 0.880 124 N CB 1.025 39.600 38.487 0.147 0.000 1.461 124 N HN 0.343 nan 8.380 nan 0.000 0.510 125 N N -1.781 116.979 118.700 0.101 0.000 2.850 125 N HA -0.168 4.573 4.740 0.000 0.000 0.249 125 N C -1.268 174.184 175.510 -0.096 0.000 1.060 125 N CA 0.622 53.691 53.050 0.031 0.000 0.825 125 N CB -1.045 37.513 38.487 0.119 0.000 1.132 125 N HN 0.485 nan 8.380 nan 0.000 0.564 126 F N 2.459 122.424 119.950 0.026 0.000 2.504 126 F HA 0.220 4.747 4.527 -0.000 0.000 0.369 126 F C -1.144 174.642 175.800 -0.023 0.000 1.082 126 F CA -1.209 56.770 58.000 -0.036 0.000 1.216 126 F CB 0.189 39.144 39.000 -0.076 0.000 1.108 126 F HN -0.077 nan 8.300 nan 0.000 0.554 127 P HA 0.083 nan 4.420 nan 0.000 0.271 127 P C 0.080 177.422 177.300 0.071 0.000 1.216 127 P CA -0.099 63.044 63.100 0.072 0.000 0.771 127 P CB 1.185 32.911 31.700 0.043 0.000 0.864 128 A N 3.579 126.430 122.820 0.051 0.000 1.978 128 A HA -0.211 4.109 4.320 0.000 0.000 0.220 128 A C 1.409 179.005 177.584 0.019 0.000 1.170 128 A CA 2.060 54.117 52.037 0.033 0.000 0.636 128 A CB -0.981 18.035 19.000 0.027 0.000 0.810 128 A HN 0.641 nan 8.150 nan 0.000 0.448 129 D N -1.211 119.200 120.400 0.019 0.000 2.349 129 D HA 0.254 4.894 4.640 0.000 0.000 0.214 129 D C 0.869 177.173 176.300 0.007 0.000 1.063 129 D CA 0.466 54.472 54.000 0.009 0.000 0.847 129 D CB -0.649 40.157 40.800 0.010 0.000 0.933 129 D HN 0.281 nan 8.370 nan 0.000 0.513 130 G N 0.853 109.662 108.800 0.015 0.000 2.537 130 G HA2 0.356 4.317 3.960 0.000 0.000 0.273 130 G HA3 0.356 4.317 3.960 0.000 0.000 0.273 130 G C -1.689 173.200 174.900 -0.017 0.000 1.189 130 G CA -1.329 43.777 45.100 0.011 0.000 0.881 130 G HN -0.133 nan 8.290 nan 0.000 0.535 131 P HA -0.087 nan 4.420 nan 0.000 0.219 131 P C 1.897 179.132 177.300 -0.109 0.000 1.146 131 P CA 0.344 63.403 63.100 -0.068 0.000 0.808 131 P CB 0.181 31.835 31.700 -0.077 0.000 0.779 132 V N -0.998 118.838 119.914 -0.130 0.000 2.255 132 V HA -0.195 3.926 4.120 0.000 0.000 0.243 132 V C 2.278 178.247 176.094 -0.209 0.000 1.038 132 V CA 1.685 63.842 62.300 -0.238 0.000 1.008 132 V CB -1.002 30.565 31.823 -0.426 0.000 0.645 132 V HN 0.067 nan 8.190 nan 0.000 0.449 133 M N -0.518 118.999 119.600 -0.138 0.000 2.319 133 M HA -0.044 4.436 4.480 0.000 0.000 0.265 133 M C 2.007 178.268 176.300 -0.065 0.000 1.068 133 M CA 1.208 56.452 55.300 -0.094 0.000 1.118 133 M CB -1.088 31.496 32.600 -0.026 0.000 1.395 133 M HN 0.336 nan 8.290 nan 0.000 0.435 134 Q N -0.044 119.721 119.800 -0.058 0.000 2.451 134 Q HA 0.030 4.370 4.340 0.000 0.000 0.206 134 Q C 0.148 176.116 176.000 -0.054 0.000 0.947 134 Q CA 0.060 55.836 55.803 -0.045 0.000 0.937 134 Q CB -0.578 28.139 28.738 -0.037 0.000 1.025 134 Q HN 0.638 nan 8.270 nan 0.000 0.511 135 N N 0.778 119.431 118.700 -0.078 0.000 2.738 135 N HA -0.196 4.544 4.740 0.000 0.000 0.249 135 N C -0.733 174.735 175.510 -0.070 0.000 1.047 135 N CA 0.240 53.244 53.050 -0.077 0.000 0.707 135 N CB -0.328 38.131 38.487 -0.048 0.000 0.937 135 N HN 0.063 nan 8.380 nan 0.000 0.545 136 K N 0.100 120.449 120.400 -0.085 0.000 3.045 136 K HA 0.360 4.680 4.320 0.000 0.000 0.211 136 K C -0.523 176.011 176.600 -0.110 0.000 1.141 136 K CA -0.044 56.195 56.287 -0.080 0.000 1.036 136 K CB 1.025 33.489 32.500 -0.061 0.000 0.851 136 K HN 0.326 nan 8.250 nan 0.000 0.462 137 A N 0.193 122.926 122.820 -0.145 0.000 2.276 137 A HA 0.543 4.863 4.320 0.000 0.000 0.300 137 A C 1.081 178.548 177.584 -0.195 0.000 1.235 137 A CA -0.357 51.555 52.037 -0.208 0.000 0.867 137 A CB 0.717 19.546 19.000 -0.285 0.000 1.137 137 A HN 0.463 nan 8.150 nan 0.000 0.527 138 G N 2.199 110.883 108.800 -0.194 0.000 2.662 138 G HA2 0.255 4.215 3.960 0.000 0.000 0.215 138 G HA3 0.255 4.215 3.960 0.000 0.000 0.215 138 G C 0.636 175.431 174.900 -0.175 0.000 1.310 138 G CA 0.914 45.922 45.100 -0.154 0.000 0.849 138 G HN 1.080 nan 8.290 nan 0.000 0.568 139 R N -2.406 117.970 120.500 -0.207 0.000 2.710 139 R HA 0.349 4.689 4.340 0.000 0.000 0.270 139 R C -1.873 174.327 176.300 -0.166 0.000 1.021 139 R CA -1.115 54.888 56.100 -0.162 0.000 0.889 139 R CB 0.626 30.908 30.300 -0.029 0.000 1.243 139 R HN 0.266 nan 8.270 nan 0.000 0.464 140 W N 2.063 123.386 121.300 0.039 0.000 2.266 140 W HA 0.205 4.865 4.660 -0.000 0.000 0.317 140 W C 0.525 177.086 176.519 0.070 0.000 1.310 140 W CA -0.289 57.090 57.345 0.056 0.000 1.207 140 W CB 0.791 30.278 29.460 0.045 0.000 1.199 140 W HN 0.304 nan 8.180 nan 0.000 0.544 141 E N 4.309 124.740 120.200 0.385 0.000 2.409 141 E HA 0.075 4.426 4.350 0.000 0.000 0.257 141 E C -1.761 174.969 176.600 0.217 0.000 1.150 141 E CA -1.317 55.242 56.400 0.265 0.000 0.942 141 E CB -0.274 29.573 29.700 0.244 0.000 0.979 141 E HN 0.114 nan 8.360 nan 0.000 0.447 142 P HA 0.007 nan 4.420 nan 0.000 0.270 142 P C -0.588 176.752 177.300 0.066 0.000 1.223 142 P CA -0.061 63.096 63.100 0.094 0.000 0.785 142 P CB 0.676 32.416 31.700 0.067 0.000 0.923 143 S N -0.601 115.125 115.700 0.043 0.000 2.618 143 S HA 0.679 5.149 4.470 0.000 0.000 0.277 143 S C -0.893 173.734 174.600 0.045 0.000 1.138 143 S CA -0.636 57.577 58.200 0.022 0.000 0.844 143 S CB 1.348 64.526 63.200 -0.036 0.000 1.127 143 S HN 0.357 nan 8.310 nan 0.000 0.474 144 T N 1.359 115.939 114.554 0.043 0.000 2.840 144 T HA 0.480 4.830 4.350 0.000 0.000 0.287 144 T C -1.040 173.724 174.700 0.107 0.000 0.991 144 T CA -0.499 61.652 62.100 0.085 0.000 0.964 144 T CB 1.411 70.320 68.868 0.069 0.000 0.954 144 T HN 0.736 nan 8.240 nan 0.000 0.438 145 E N 3.387 123.659 120.200 0.121 0.000 2.216 145 E HA 0.477 4.827 4.350 0.000 0.000 0.279 145 E C -0.263 176.312 176.600 -0.042 0.000 0.997 145 E CA -0.839 55.588 56.400 0.044 0.000 0.817 145 E CB 0.735 30.472 29.700 0.062 0.000 1.096 145 E HN 0.684 nan 8.360 nan 0.000 0.393 146 I N 1.280 121.777 120.570 -0.121 0.000 2.365 146 I HA 0.457 4.627 4.170 0.000 0.000 0.291 146 I C -0.931 174.947 176.117 -0.399 0.000 1.004 146 I CA -0.834 60.208 61.300 -0.430 0.000 1.311 146 I CB 1.360 39.157 38.000 -0.338 0.000 1.401 146 I HN 0.088 nan 8.210 nan 0.000 0.491 147 V N 7.335 126.815 119.914 -0.723 0.000 2.531 147 V HA 0.627 4.747 4.120 0.000 0.000 0.301 147 V C -0.871 174.897 176.094 -0.544 0.000 1.034 147 V CA -0.449 61.488 62.300 -0.605 0.000 0.865 147 V CB 1.439 32.866 31.823 -0.660 0.000 0.995 147 V HN 0.846 nan 8.190 nan 0.000 0.424 148 Y N 0.763 120.848 120.300 -0.357 0.000 2.641 148 Y HA 0.629 5.179 4.550 0.000 0.000 0.333 148 Y C -0.687 175.154 175.900 -0.098 0.000 1.174 148 Y CA -1.308 56.692 58.100 -0.167 0.000 1.057 148 Y CB 1.264 39.727 38.460 0.006 0.000 1.322 148 Y HN 0.621 nan 8.280 nan 0.000 0.457 149 E N 1.760 122.006 120.200 0.078 0.000 2.289 149 E HA 0.610 4.960 4.350 0.000 0.000 0.278 149 E C -1.535 175.104 176.600 0.065 0.000 1.032 149 E CA -0.612 55.777 56.400 -0.018 0.000 0.854 149 E CB 1.108 30.808 29.700 0.001 0.000 1.046 149 E HN 0.605 nan 8.360 nan 0.000 0.409 150 V N 4.001 123.904 119.914 -0.019 0.000 2.733 150 V HA 0.151 4.272 4.120 0.000 0.000 0.306 150 V C -0.737 175.358 176.094 0.001 0.000 1.084 150 V CA -0.955 61.364 62.300 0.030 0.000 0.905 150 V CB 1.938 33.788 31.823 0.044 0.000 1.010 150 V HN 0.896 nan 8.190 nan 0.000 0.424 151 D N 3.139 123.550 120.400 0.020 0.000 2.772 151 D HA -0.185 4.455 4.640 0.000 0.000 0.233 151 D C 1.357 177.665 176.300 0.015 0.000 1.143 151 D CA 1.919 55.929 54.000 0.016 0.000 0.700 151 D CB -1.178 39.631 40.800 0.015 0.000 1.076 151 D HN 1.694 nan 8.370 nan 0.000 0.430 152 G N -2.126 106.681 108.800 0.013 0.000 2.175 152 G HA2 -0.236 3.724 3.960 0.000 0.000 0.265 152 G HA3 -0.236 3.724 3.960 0.000 0.000 0.265 152 G C 0.549 175.464 174.900 0.026 0.000 0.979 152 G CA 1.501 46.614 45.100 0.021 0.000 0.663 152 G HN 1.308 nan 8.290 nan 0.000 0.533 153 V N -3.744 116.162 119.914 -0.013 0.000 3.139 153 V HA 0.931 5.051 4.120 0.000 0.000 0.310 153 V C 0.036 175.996 176.094 -0.223 0.000 1.260 153 V CA -1.665 60.605 62.300 -0.050 0.000 1.064 153 V CB 1.871 33.710 31.823 0.027 0.000 1.160 153 V HN 0.400 nan 8.190 nan 0.000 0.470 154 L N 1.584 122.591 121.223 -0.361 0.000 2.307 154 L HA 0.643 4.983 4.340 0.000 0.000 0.284 154 L C 0.203 176.933 176.870 -0.233 0.000 1.023 154 L CA -0.161 54.426 54.840 -0.422 0.000 0.810 154 L CB 1.182 42.794 42.059 -0.745 0.000 1.231 154 L HN 0.699 nan 8.230 nan 0.000 0.423 155 R N 1.954 122.211 120.500 -0.406 0.000 2.604 155 R HA 0.796 5.136 4.340 0.000 0.000 0.287 155 R C -0.479 175.528 176.300 -0.490 0.000 0.970 155 R CA -0.779 55.038 56.100 -0.471 0.000 0.946 155 R CB 1.928 31.835 30.300 -0.656 0.000 1.127 155 R HN 0.819 nan 8.270 nan 0.000 0.473 156 G N 1.220 109.868 108.800 -0.253 0.000 2.591 156 G HA2 0.456 4.416 3.960 0.000 0.000 0.306 156 G HA3 0.456 4.416 3.960 0.000 0.000 0.306 156 G C -1.251 173.593 174.900 -0.094 0.000 1.334 156 G CA -0.379 44.652 45.100 -0.115 0.000 0.981 156 G HN 0.393 nan 8.290 nan 0.000 0.491 157 Q N -0.217 119.565 119.800 -0.029 0.000 2.359 157 Q HA 0.665 5.005 4.340 0.000 0.000 0.274 157 Q C -0.842 175.136 176.000 -0.037 0.000 1.074 157 Q CA -0.891 54.907 55.803 -0.007 0.000 0.810 157 Q CB 2.715 31.527 28.738 0.123 0.000 1.342 157 Q HN 0.802 nan 8.270 nan 0.000 0.427 158 S N 1.285 116.938 115.700 -0.079 0.000 2.579 158 S HA 0.682 5.152 4.470 0.000 0.000 0.272 158 S C -1.251 173.249 174.600 -0.167 0.000 1.141 158 S CA -0.848 57.288 58.200 -0.107 0.000 0.843 158 S CB 1.038 64.174 63.200 -0.106 0.000 1.122 158 S HN 0.502 nan 8.310 nan 0.000 0.468 159 L N 2.049 123.175 121.223 -0.161 0.000 2.287 159 L HA 0.570 4.910 4.340 0.000 0.000 0.287 159 L C -0.265 176.549 176.870 -0.093 0.000 1.022 159 L CA -0.409 54.337 54.840 -0.156 0.000 0.814 159 L CB 1.360 43.327 42.059 -0.153 0.000 1.217 159 L HN 0.592 nan 8.230 nan 0.000 0.420 160 M N 2.676 122.226 119.600 -0.084 0.000 2.644 160 M HA 0.766 5.246 4.480 0.000 0.000 0.316 160 M C -0.496 175.929 176.300 0.209 0.000 1.200 160 M CA -0.593 54.697 55.300 -0.018 0.000 0.944 160 M CB 2.457 34.880 32.600 -0.295 0.000 1.691 160 M HN 0.633 nan 8.290 nan 0.000 0.471 161 A N 2.322 125.384 122.820 0.403 0.000 2.402 161 A HA 0.679 4.999 4.320 0.000 0.000 0.291 161 A C -1.612 176.268 177.584 0.494 0.000 1.051 161 A CA -0.611 51.679 52.037 0.423 0.000 0.716 161 A CB 1.130 20.297 19.000 0.277 0.000 1.223 161 A HN 0.631 nan 8.150 nan 0.000 0.425 162 L N 1.931 123.284 121.223 0.218 0.000 2.281 162 L HA 0.338 4.678 4.340 0.000 0.000 0.285 162 L C 0.627 177.423 176.870 -0.123 0.000 1.074 162 L CA 0.197 54.921 54.840 -0.193 0.000 0.817 162 L CB 0.817 42.632 42.059 -0.406 0.000 1.168 162 L HN 0.695 nan 8.230 nan 0.000 0.434 163 K N 4.532 124.814 120.400 -0.196 0.000 2.219 163 K HA 0.229 4.549 4.320 0.000 0.000 0.280 163 K C -0.653 175.768 176.600 -0.298 0.000 1.104 163 K CA -0.478 55.550 56.287 -0.432 0.000 0.925 163 K CB 0.013 32.336 32.500 -0.295 0.000 1.261 163 K HN 0.669 nan 8.250 nan 0.000 0.445 164 C N 5.047 124.181 119.300 -0.277 0.000 2.657 164 C HA 0.251 4.711 4.460 0.000 0.000 0.404 164 C C -2.016 172.885 174.990 -0.148 0.000 1.291 164 C CA -1.393 57.516 59.018 -0.182 0.000 2.218 164 C CB -0.043 27.616 27.740 -0.135 0.000 2.687 164 C HN 0.664 nan 8.230 nan 0.000 0.634 165 P HA 0.308 nan 4.420 nan 0.000 0.267 165 P C 0.762 178.022 177.300 -0.066 0.000 1.205 165 P CA 1.601 64.654 63.100 -0.078 0.000 0.765 165 P CB 0.254 31.918 31.700 -0.061 0.000 0.828 166 G N 2.236 111.002 108.800 -0.056 0.000 2.307 166 G HA2 -0.035 3.925 3.960 0.000 0.000 0.210 166 G HA3 -0.035 3.925 3.960 0.000 0.000 0.210 166 G C 0.773 175.647 174.900 -0.043 0.000 1.005 166 G CA 0.243 45.318 45.100 -0.042 0.000 0.634 166 G HN 1.022 nan 8.290 nan 0.000 0.496 167 G N -0.649 108.106 108.800 -0.076 0.000 2.231 167 G HA2 -0.161 3.799 3.960 0.000 0.000 0.206 167 G HA3 -0.161 3.799 3.960 0.000 0.000 0.206 167 G C 0.320 175.161 174.900 -0.098 0.000 0.996 167 G CA 0.706 45.759 45.100 -0.078 0.000 0.645 167 G HN 0.808 nan 8.290 nan 0.000 0.498 168 R N 1.086 121.536 120.500 -0.083 0.000 2.491 168 R HA 0.380 4.720 4.340 0.000 0.000 0.283 168 R C -0.281 175.939 176.300 -0.134 0.000 1.072 168 R CA -0.144 55.934 56.100 -0.037 0.000 1.048 168 R CB 0.233 30.527 30.300 -0.011 0.000 0.983 168 R HN 0.408 nan 8.270 nan 0.000 0.450 169 H N 2.656 121.734 119.070 0.013 0.000 2.458 169 H HA 0.186 4.742 4.556 0.000 0.000 0.330 169 H C -0.608 174.743 175.328 0.038 0.000 1.111 169 H CA -0.674 55.389 56.048 0.024 0.000 1.245 169 H CB 1.845 31.630 29.762 0.038 0.000 1.456 169 H HN 0.161 nan 8.280 nan 0.000 0.488 170 L N 3.410 124.716 121.223 0.140 0.000 2.305 170 L HA 0.229 4.569 4.340 0.000 0.000 0.284 170 L C 0.315 177.316 176.870 0.218 0.000 1.013 170 L CA -0.347 54.584 54.840 0.152 0.000 0.819 170 L CB 1.275 43.405 42.059 0.119 0.000 1.227 170 L HN 0.694 nan 8.230 nan 0.000 0.417 171 T N 1.554 116.221 114.554 0.188 0.000 2.944 171 T HA 0.796 5.147 4.350 0.000 0.000 0.284 171 T C -0.086 174.665 174.700 0.085 0.000 1.010 171 T CA -0.342 61.851 62.100 0.155 0.000 1.025 171 T CB 1.402 70.321 68.868 0.085 0.000 1.079 171 T HN 0.953 nan 8.240 nan 0.000 0.516 172 C N 0.254 119.539 119.300 -0.026 0.000 3.239 172 C HA 0.745 5.205 4.460 0.000 0.000 0.317 172 C C -0.855 174.065 174.990 -0.118 0.000 1.310 172 C CA -1.059 57.822 59.018 -0.229 0.000 1.371 172 C CB 0.207 27.451 27.740 -0.828 0.000 1.714 172 C HN 1.283 nan 8.230 nan 0.000 0.473 173 H N 0.958 119.902 119.070 -0.210 0.000 2.539 173 H HA 0.713 5.269 4.556 0.000 0.000 0.332 173 H C -1.420 173.758 175.328 -0.250 0.000 1.031 173 H CA -0.726 55.201 56.048 -0.202 0.000 1.206 173 H CB 0.883 30.581 29.762 -0.106 0.000 1.446 173 H HN 0.648 nan 8.280 nan 0.000 0.496 174 L N 5.463 126.669 121.223 -0.029 0.000 2.289 174 L HA 0.214 4.554 4.340 0.000 0.000 0.285 174 L C -0.572 176.126 176.870 -0.288 0.000 1.049 174 L CA -0.217 54.541 54.840 -0.137 0.000 0.804 174 L CB 0.947 42.899 42.059 -0.178 0.000 1.195 174 L HN 0.724 nan 8.230 nan 0.000 0.428 175 H N 0.820 119.838 119.070 -0.087 0.000 2.762 175 H HA 0.616 5.172 4.556 0.000 0.000 0.310 175 H C -0.682 174.572 175.328 -0.124 0.000 1.004 175 H CA -0.487 55.498 56.048 -0.105 0.000 1.267 175 H CB 1.133 30.812 29.762 -0.138 0.000 1.437 175 H HN 0.502 nan 8.280 nan 0.000 0.498 176 T N 2.522 117.011 114.554 -0.110 0.000 2.863 176 T HA 0.490 4.840 4.350 0.000 0.000 0.285 176 T C -0.077 174.425 174.700 -0.330 0.000 1.009 176 T CA -0.831 61.095 62.100 -0.290 0.000 0.989 176 T CB 1.650 70.171 68.868 -0.578 0.000 1.004 176 T HN 0.452 nan 8.240 nan 0.000 0.455 177 T N 2.800 117.175 114.554 -0.298 0.000 2.812 177 T HA 0.509 4.859 4.350 0.000 0.000 0.282 177 T C -1.213 173.365 174.700 -0.204 0.000 0.990 177 T CA -0.525 61.447 62.100 -0.213 0.000 0.960 177 T CB 0.366 69.200 68.868 -0.056 0.000 0.948 177 T HN 0.421 nan 8.240 nan 0.000 0.438 178 Y N 2.132 122.499 120.300 0.112 0.000 2.331 178 Y HA 0.569 5.119 4.550 0.000 0.000 0.338 178 Y C 0.865 176.927 175.900 0.270 0.000 0.992 178 Y CA -1.090 57.177 58.100 0.277 0.000 1.121 178 Y CB 1.150 39.788 38.460 0.296 0.000 1.184 178 Y HN 0.310 nan 8.280 nan 0.000 0.469 179 R N 1.728 122.524 120.500 0.492 0.000 2.388 179 R HA 0.382 4.722 4.340 0.000 0.000 0.314 179 R C -0.443 176.053 176.300 0.327 0.000 0.959 179 R CA -0.680 55.639 56.100 0.364 0.000 0.851 179 R CB 1.901 32.339 30.300 0.230 0.000 1.168 179 R HN 0.633 nan 8.270 nan 0.000 0.472 180 S N 1.414 117.235 115.700 0.200 0.000 2.572 180 S HA 0.034 4.504 4.470 0.000 0.000 0.279 180 S C 0.900 175.499 174.600 -0.002 0.000 1.341 180 S CA -0.092 58.059 58.200 -0.081 0.000 1.043 180 S CB 0.650 63.585 63.200 -0.441 0.000 0.887 180 S HN 0.574 nan 8.310 nan 0.000 0.516 181 K N 1.717 122.096 120.400 -0.036 0.000 2.459 181 K HA 0.120 4.440 4.320 0.000 0.000 0.193 181 K C 0.319 176.892 176.600 -0.045 0.000 1.030 181 K CA 0.472 56.742 56.287 -0.028 0.000 1.026 181 K CB 0.154 32.630 32.500 -0.040 0.000 0.809 181 K HN 0.444 nan 8.250 nan 0.000 0.504 182 K N 1.905 122.255 120.400 -0.084 0.000 2.118 182 K HA 0.188 4.508 4.320 0.000 0.000 0.264 182 K C -2.426 174.145 176.600 -0.048 0.000 1.000 182 K CA -1.943 54.300 56.287 -0.073 0.000 0.929 182 K CB 0.709 33.145 32.500 -0.108 0.000 1.021 182 K HN -0.105 nan 8.250 nan 0.000 0.463 183 P HA 0.008 nan 4.420 nan 0.000 0.272 183 P C -0.129 177.167 177.300 -0.007 0.000 1.223 183 P CA 0.001 63.097 63.100 -0.008 0.000 0.784 183 P CB 1.027 32.724 31.700 -0.005 0.000 0.923 184 A N 2.777 125.606 122.820 0.016 0.000 1.978 184 A HA -0.189 4.131 4.320 0.000 0.000 0.220 184 A C 2.171 179.763 177.584 0.013 0.000 1.170 184 A CA 2.201 54.256 52.037 0.030 0.000 0.636 184 A CB -1.629 17.398 19.000 0.045 0.000 0.810 184 A HN 0.672 nan 8.150 nan 0.000 0.448 185 S N -0.230 115.474 115.700 0.006 0.000 2.419 185 S HA 0.128 4.598 4.470 0.000 0.000 0.233 185 S C 1.608 176.205 174.600 -0.006 0.000 1.016 185 S CA 0.970 59.170 58.200 0.001 0.000 0.974 185 S CB -0.412 62.789 63.200 0.002 0.000 0.786 185 S HN 0.951 nan 8.310 nan 0.000 0.492 186 A N 0.551 123.362 122.820 -0.015 0.000 2.337 186 A HA 0.630 4.950 4.320 0.000 0.000 0.227 186 A C 0.336 177.897 177.584 -0.038 0.000 1.259 186 A CA -0.357 51.666 52.037 -0.024 0.000 0.870 186 A CB -0.221 18.763 19.000 -0.027 0.000 0.927 186 A HN 0.497 nan 8.150 nan 0.000 0.497 187 L N -0.507 120.697 121.223 -0.032 0.000 2.381 187 L HA 0.401 4.741 4.340 0.000 0.000 0.268 187 L C -0.029 176.830 176.870 -0.018 0.000 0.997 187 L CA -0.715 54.099 54.840 -0.042 0.000 0.818 187 L CB 2.294 44.326 42.059 -0.045 0.000 1.310 187 L HN 0.092 nan 8.230 nan 0.000 0.416 188 K N 3.621 124.003 120.400 -0.031 0.000 2.263 188 K HA 0.369 4.689 4.320 0.000 0.000 0.282 188 K C -0.615 175.976 176.600 -0.016 0.000 1.089 188 K CA -0.642 55.630 56.287 -0.024 0.000 0.907 188 K CB 0.593 33.069 32.500 -0.041 0.000 1.148 188 K HN 0.446 nan 8.250 nan 0.000 0.470 189 M N 5.815 125.419 119.600 0.006 0.000 2.217 189 M HA 0.205 4.685 4.480 0.000 0.000 0.354 189 M C -1.973 174.314 176.300 -0.021 0.000 1.225 189 M CA -2.407 52.896 55.300 0.004 0.000 1.137 189 M CB 0.198 32.801 32.600 0.006 0.000 1.576 189 M HN 0.485 nan 8.290 nan 0.000 0.461 190 P HA 0.294 nan 4.420 nan 0.000 0.277 190 P C 0.069 177.425 177.300 0.092 0.000 1.240 190 P CA -0.307 62.775 63.100 -0.030 0.000 0.798 190 P CB 0.604 32.230 31.700 -0.123 0.000 0.979 191 G N 0.936 109.842 108.800 0.176 0.000 2.616 191 G HA2 0.253 4.213 3.960 0.000 0.000 0.268 191 G HA3 0.253 4.213 3.960 0.000 0.000 0.268 191 G C -0.810 174.325 174.900 0.391 0.000 1.213 191 G CA -0.734 44.520 45.100 0.256 0.000 0.926 191 G HN 0.464 nan 8.290 nan 0.000 0.523 192 F N 2.630 122.687 119.950 0.179 0.000 2.623 192 F HA 0.214 4.741 4.527 0.000 0.000 0.383 192 F C 1.091 176.999 175.800 0.179 0.000 1.077 192 F CA 0.785 58.840 58.000 0.093 0.000 1.268 192 F CB 0.248 39.225 39.000 -0.039 0.000 1.053 192 F HN 0.695 nan 8.300 nan 0.000 0.571 193 H N 3.658 122.508 119.070 -0.367 0.000 2.905 193 H HA 0.401 4.957 4.556 0.000 0.000 0.280 193 H C -1.909 173.046 175.328 -0.623 0.000 1.445 193 H CA -1.231 54.678 56.048 -0.232 0.000 1.165 193 H CB 0.626 30.331 29.762 -0.094 0.000 1.857 193 H HN 0.452 nan 8.280 nan 0.000 0.567 194 F N 0.122 120.072 119.950 0.000 0.000 2.492 194 F HA 0.438 4.965 4.527 0.000 0.000 0.327 194 F C 0.076 175.857 175.800 -0.032 0.000 1.079 194 F CA -0.623 57.332 58.000 -0.075 0.000 0.967 194 F CB 2.138 41.142 39.000 0.007 0.000 1.169 194 F HN 0.392 nan 8.300 nan 0.000 0.472 195 E N 1.843 122.088 120.200 0.075 0.000 2.235 195 E HA 0.199 4.549 4.350 0.000 0.000 0.252 195 E C -1.586 174.911 176.600 -0.171 0.000 0.886 195 E CA -0.858 55.489 56.400 -0.088 0.000 0.767 195 E CB 1.419 31.063 29.700 -0.093 0.000 1.205 195 E HN 0.429 nan 8.360 nan 0.000 0.421 196 D N 2.261 122.526 120.400 -0.225 0.000 2.351 196 D HA 0.150 4.790 4.640 0.000 0.000 0.251 196 D C -0.373 175.690 176.300 -0.396 0.000 1.137 196 D CA 0.349 54.237 54.000 -0.187 0.000 0.879 196 D CB 0.624 41.351 40.800 -0.122 0.000 1.181 196 D HN 0.369 nan 8.370 nan 0.000 0.448 197 H N 1.855 120.875 119.070 -0.082 0.000 2.646 197 H HA 0.310 4.866 4.556 0.000 0.000 0.328 197 H C -0.318 174.968 175.328 -0.071 0.000 0.998 197 H CA -0.702 55.283 56.048 -0.106 0.000 1.225 197 H CB 1.706 31.379 29.762 -0.149 0.000 1.457 197 H HN 0.108 nan 8.280 nan 0.000 0.505 198 R N 4.054 124.572 120.500 0.030 0.000 2.247 198 R HA 0.361 4.701 4.340 0.000 0.000 0.329 198 R C -1.177 175.156 176.300 0.056 0.000 1.014 198 R CA -0.318 55.819 56.100 0.061 0.000 0.907 198 R CB -0.442 29.908 30.300 0.083 0.000 1.146 198 R HN 0.523 nan 8.270 nan 0.000 0.499 199 I N 3.968 124.588 120.570 0.083 0.000 2.355 199 I HA 0.329 4.499 4.170 0.000 0.000 0.288 199 I C -0.273 175.962 176.117 0.196 0.000 0.999 199 I CA -0.434 60.921 61.300 0.090 0.000 1.163 199 I CB 1.690 39.694 38.000 0.007 0.000 1.316 199 I HN 0.515 nan 8.210 nan 0.000 0.454 200 E N 6.799 127.129 120.200 0.217 0.000 2.246 200 E HA 0.455 4.805 4.350 0.000 0.000 0.266 200 E C -0.921 175.799 176.600 0.199 0.000 0.880 200 E CA -0.742 55.790 56.400 0.220 0.000 0.762 200 E CB 2.890 32.722 29.700 0.221 0.000 1.180 200 E HN 0.476 nan 8.360 nan 0.000 0.416 201 I N 4.171 124.841 120.570 0.168 0.000 2.406 201 I HA -0.027 4.143 4.170 0.000 0.000 0.293 201 I C 1.315 177.516 176.117 0.139 0.000 1.101 201 I CA -0.027 61.368 61.300 0.159 0.000 1.334 201 I CB 0.316 38.400 38.000 0.140 0.000 1.421 201 I HN 0.566 nan 8.210 nan 0.000 0.513 202 M N 3.819 123.500 119.600 0.134 0.000 2.288 202 M HA 0.088 4.568 4.480 0.000 0.000 0.266 202 M C 0.670 177.012 176.300 0.070 0.000 1.072 202 M CA 1.190 56.541 55.300 0.085 0.000 1.132 202 M CB -0.636 32.005 32.600 0.068 0.000 1.386 202 M HN 0.533 nan 8.290 nan 0.000 0.432 203 E N 0.289 120.546 120.200 0.095 0.000 2.347 203 E HA 0.130 4.480 4.350 0.000 0.000 0.285 203 E C -1.330 175.315 176.600 0.075 0.000 0.925 203 E CA -0.133 56.304 56.400 0.062 0.000 0.779 203 E CB 1.869 31.583 29.700 0.023 0.000 1.233 203 E HN 0.112 nan 8.360 nan 0.000 0.414 204 E N 4.530 124.751 120.200 0.036 0.000 1.861 204 E HA 0.120 4.471 4.350 0.000 0.000 0.263 204 E C 0.529 177.010 176.600 -0.198 0.000 1.137 204 E CA -0.147 56.181 56.400 -0.120 0.000 0.944 204 E CB 0.476 30.179 29.700 0.005 0.000 1.092 204 E HN 0.401 nan 8.360 nan 0.000 0.420 205 V N 3.659 123.429 119.914 -0.241 0.000 2.261 205 V HA -0.185 3.935 4.120 0.000 0.000 0.246 205 V C 0.503 176.489 176.094 -0.181 0.000 1.047 205 V CA 1.587 63.788 62.300 -0.165 0.000 1.015 205 V CB -0.352 31.395 31.823 -0.126 0.000 0.642 205 V HN 0.615 nan 8.190 nan 0.000 0.446 206 E N -1.789 118.245 120.200 -0.277 0.000 2.314 206 E HA 0.456 4.806 4.350 0.000 0.000 0.272 206 E C -0.246 176.186 176.600 -0.280 0.000 0.884 206 E CA -0.877 55.397 56.400 -0.211 0.000 0.753 206 E CB 2.453 32.067 29.700 -0.142 0.000 1.213 206 E HN 0.050 nan 8.360 nan 0.000 0.432 207 K N 0.822 121.133 120.400 -0.148 0.000 1.858 207 K HA -0.384 3.936 4.320 0.000 0.000 0.111 207 K C 1.200 177.788 176.600 -0.019 0.000 1.078 207 K CA 2.997 59.243 56.287 -0.069 0.000 0.417 207 K CB -1.233 31.253 32.500 -0.023 0.000 0.587 207 K HN 0.998 nan 8.250 nan 0.000 0.950 208 G N -1.916 106.984 108.800 0.167 0.000 2.475 208 G HA2 -0.307 3.653 3.960 0.000 0.000 0.209 208 G HA3 -0.307 3.653 3.960 0.000 0.000 0.209 208 G C 0.937 175.903 174.900 0.111 0.000 1.127 208 G CA 0.834 46.002 45.100 0.114 0.000 0.681 208 G HN 0.350 nan 8.290 nan 0.000 0.517 209 K N -1.486 118.909 120.400 -0.009 0.000 2.550 209 K HA 0.457 4.777 4.320 0.000 0.000 0.205 209 K C -0.107 176.474 176.600 -0.032 0.000 1.429 209 K CA 0.661 56.944 56.287 -0.005 0.000 0.997 209 K CB 1.739 34.221 32.500 -0.031 0.000 1.328 209 K HN 0.440 nan 8.250 nan 0.000 0.546 210 C N 1.148 120.316 119.300 -0.221 0.000 2.642 210 C HA 0.587 5.047 4.460 0.000 0.000 0.344 210 C C -1.796 172.937 174.990 -0.429 0.000 1.110 210 C CA -0.634 58.275 59.018 -0.182 0.000 1.298 210 C CB -0.120 27.546 27.740 -0.124 0.000 1.827 210 C HN 0.336 nan 8.230 nan 0.000 0.467 211 Y N 3.111 123.429 120.300 0.029 0.000 2.477 211 Y HA 0.543 5.093 4.550 -0.000 0.000 0.347 211 Y C 0.088 176.014 175.900 0.043 0.000 0.981 211 Y CA -0.705 57.417 58.100 0.037 0.000 1.033 211 Y CB 1.631 40.119 38.460 0.046 0.000 1.245 211 Y HN 0.453 nan 8.280 nan 0.000 0.455 212 K N 2.616 123.133 120.400 0.194 0.000 2.265 212 K HA 0.373 4.693 4.320 0.000 0.000 0.267 212 K C -1.060 175.641 176.600 0.167 0.000 0.994 212 K CA -0.716 55.656 56.287 0.142 0.000 0.860 212 K CB 1.690 34.243 32.500 0.088 0.000 1.099 212 K HN 0.613 nan 8.250 nan 0.000 0.448 213 Q N 3.228 123.121 119.800 0.154 0.000 2.337 213 Q HA 0.246 4.586 4.340 0.000 0.000 0.270 213 Q C -1.836 174.262 176.000 0.164 0.000 1.043 213 Q CA -0.867 55.031 55.803 0.158 0.000 0.794 213 Q CB 1.344 30.160 28.738 0.131 0.000 1.281 213 Q HN 0.612 nan 8.270 nan 0.000 0.446 214 Y N 2.182 122.510 120.300 0.047 0.000 2.420 214 Y HA 0.528 5.078 4.550 0.000 0.000 0.334 214 Y C -1.192 174.725 175.900 0.028 0.000 1.094 214 Y CA -0.501 57.612 58.100 0.022 0.000 1.126 214 Y CB 1.694 40.166 38.460 0.019 0.000 1.217 214 Y HN 0.705 nan 8.280 nan 0.000 0.462 215 E N 3.836 123.592 120.200 -0.740 0.000 2.292 215 E HA 0.728 5.079 4.350 0.000 0.000 0.272 215 E C -1.959 174.122 176.600 -0.865 0.000 0.881 215 E CA -1.079 54.956 56.400 -0.608 0.000 0.754 215 E CB 1.646 31.207 29.700 -0.231 0.000 1.201 215 E HN 0.849 nan 8.360 nan 0.000 0.425 216 A N 2.471 124.979 122.820 -0.519 0.000 2.331 216 A HA 0.868 5.188 4.320 0.000 0.000 0.320 216 A C -1.139 176.338 177.584 -0.179 0.000 1.138 216 A CA -0.170 51.703 52.037 -0.274 0.000 0.790 216 A CB 1.568 20.529 19.000 -0.064 0.000 1.206 216 A HN 0.580 nan 8.150 nan 0.000 0.470 217 A N 1.606 124.314 122.820 -0.187 0.000 2.422 217 A HA 0.738 5.058 4.320 0.000 0.000 0.302 217 A C -1.222 176.186 177.584 -0.294 0.000 1.041 217 A CA -0.470 51.385 52.037 -0.304 0.000 0.708 217 A CB 1.577 20.367 19.000 -0.351 0.000 1.257 217 A HN 1.293 nan 8.150 nan 0.000 0.414 218 V N 1.234 120.943 119.914 -0.343 0.000 2.577 218 V HA 0.685 4.805 4.120 0.000 0.000 0.303 218 V C 0.567 176.451 176.094 -0.350 0.000 1.042 218 V CA -0.217 61.905 62.300 -0.296 0.000 0.872 218 V CB 2.062 33.782 31.823 -0.171 0.000 0.998 218 V HN 1.276 nan 8.190 nan 0.000 0.423 219 G N 4.542 113.049 108.800 -0.489 0.000 2.329 219 G HA2 0.726 4.686 3.960 0.000 0.000 0.309 219 G HA3 0.726 4.686 3.960 0.000 0.000 0.309 219 G C -0.383 174.413 174.900 -0.174 0.000 1.110 219 G CA -0.477 44.386 45.100 -0.394 0.000 0.923 219 G HN 0.871 nan 8.290 nan 0.000 0.430 220 R N 1.078 121.542 120.500 -0.060 0.000 2.781 220 R HA 0.598 4.938 4.340 0.000 0.000 0.268 220 R C -1.415 174.891 176.300 0.009 0.000 1.047 220 R CA -1.112 54.938 56.100 -0.084 0.000 0.925 220 R CB 1.172 31.472 30.300 -0.000 0.000 1.246 220 R HN 0.403 nan 8.270 nan 0.000 0.456 221 Y N -0.855 119.600 120.300 0.260 0.000 2.545 221 Y HA 0.396 4.946 4.550 0.000 0.000 0.324 221 Y C 0.390 176.450 175.900 0.266 0.000 1.220 221 Y CA -1.132 57.188 58.100 0.367 0.000 1.290 221 Y CB 1.498 40.111 38.460 0.255 0.000 1.355 221 Y HN 0.576 nan 8.280 nan 0.000 0.516 222 C N 3.793 123.375 119.300 0.470 0.000 2.612 222 C HA 0.002 4.462 4.460 0.000 0.000 0.403 222 C C 1.409 176.468 174.990 0.114 0.000 1.056 222 C CA -0.410 58.669 59.018 0.103 0.000 1.256 222 C CB -2.430 25.353 27.740 0.073 0.000 1.741 222 C HN 0.932 nan 8.230 nan 0.000 0.542 223 D N 3.081 123.536 120.400 0.090 0.000 2.194 223 D HA -0.101 4.539 4.640 0.000 0.000 0.204 223 D C 1.898 178.219 176.300 0.034 0.000 0.964 223 D CA 1.194 55.241 54.000 0.079 0.000 0.846 223 D CB -0.165 40.681 40.800 0.076 0.000 0.962 223 D HN 0.621 nan 8.370 nan 0.000 0.490 224 A N 1.008 123.829 122.820 0.003 0.000 1.969 224 A HA 0.258 4.578 4.320 0.000 0.000 0.218 224 A C 1.733 179.315 177.584 -0.004 0.000 1.169 224 A CA 1.254 53.286 52.037 -0.009 0.000 0.635 224 A CB -0.207 18.774 19.000 -0.031 0.000 0.810 224 A HN 0.394 nan 8.150 nan 0.000 0.445 225 A N 0.689 123.508 122.820 -0.000 0.000 2.802 225 A HA 0.612 4.932 4.320 0.000 0.000 0.344 225 A C -2.727 174.873 177.584 0.026 0.000 1.215 225 A CA -1.364 50.677 52.037 0.008 0.000 0.821 225 A CB -0.026 18.974 19.000 -0.001 0.000 1.099 225 A HN 0.206 nan 8.150 nan 0.000 0.479 226 P HA 0.202 nan 4.420 nan 0.000 0.272 226 P C 0.404 177.720 177.300 0.027 0.000 1.223 226 P CA -0.057 63.062 63.100 0.031 0.000 0.784 226 P CB 0.854 32.566 31.700 0.020 0.000 0.923 227 S N 0.937 116.655 115.700 0.029 0.000 2.564 227 S HA 0.107 4.577 4.470 0.000 0.000 0.278 227 S C 0.719 175.310 174.600 -0.015 0.000 1.333 227 S CA -0.494 57.719 58.200 0.022 0.000 1.048 227 S CB -0.011 63.207 63.200 0.031 0.000 0.900 227 S HN 0.483 nan 8.310 nan 0.000 0.505 228 K N 4.122 124.510 120.400 -0.020 0.000 2.576 228 K HA 0.316 4.636 4.320 0.000 0.000 0.209 228 K C 0.223 176.778 176.600 -0.076 0.000 1.049 228 K CA 0.014 56.278 56.287 -0.039 0.000 1.140 228 K CB -0.083 32.405 32.500 -0.021 0.000 0.871 228 K HN 0.567 nan 8.250 nan 0.000 0.479 229 L N -0.239 120.898 121.223 -0.142 0.000 3.086 229 L HA 0.327 4.667 4.340 0.000 0.000 0.274 229 L C 0.775 177.402 176.870 -0.404 0.000 1.184 229 L CA 0.133 54.807 54.840 -0.277 0.000 1.002 229 L CB 1.017 42.866 42.059 -0.350 0.000 1.383 229 L HN 0.557 nan 8.230 nan 0.000 0.582 230 G N 0.034 108.671 108.800 -0.271 0.000 2.143 230 G HA2 -0.275 3.685 3.960 0.000 0.000 0.249 230 G HA3 -0.275 3.685 3.960 0.000 0.000 0.249 230 G C 0.048 174.826 174.900 -0.205 0.000 0.981 230 G CA 0.028 45.003 45.100 -0.207 0.000 0.665 230 G HN 0.512 nan 8.290 nan 0.000 0.528 231 H N 0.437 119.472 119.070 -0.057 0.000 2.615 231 H HA 0.384 4.940 4.556 0.000 0.000 0.363 231 H C 1.297 176.553 175.328 -0.120 0.000 1.148 231 H CA 0.089 56.088 56.048 -0.082 0.000 1.401 231 H CB 0.419 30.141 29.762 -0.067 0.000 1.461 231 H HN 0.474 nan 8.280 nan 0.000 0.588 232 N N 0.000 118.652 118.700 -0.080 0.000 1.763 232 N HA 0.000 4.740 4.740 0.000 0.000 0.220 232 N CA 0.000 52.849 53.050 -0.334 0.000 0.885 232 N CB 0.000 38.005 38.487 -0.804 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667