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 3cff_1_H DATA FIRST_RESID 66 DATA SEQUENCE SKTFIKYVSG IPDYFKQSFP EGFTWERTTT YEDGGFLTAH QDTSLDGDXL DATA SEQUENCE VYKVKILGNN FPADGPVMQN KAGGWEPGCE 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 0.000 174.693 174.600 0.154 0.000 1.055 66 S CA 0.000 58.251 58.200 0.086 0.000 1.107 66 S CB 0.000 63.385 63.200 0.308 0.000 0.593 67 K N 0.821 121.194 120.400 -0.044 0.000 2.525 67 K HA 0.093 4.413 4.320 0.000 0.000 0.192 67 K C 1.473 177.911 176.600 -0.269 0.000 1.029 67 K CA 0.619 56.619 56.287 -0.478 0.000 1.029 67 K CB -0.315 31.232 32.500 -1.589 0.000 0.814 67 K HN 0.555 nan 8.250 nan 0.000 0.503 68 T N 0.559 115.172 114.554 0.098 0.000 2.951 68 T HA -0.009 4.341 4.350 0.000 0.000 0.268 68 T C 0.474 175.060 174.700 -0.191 0.000 1.073 68 T CA 0.690 62.817 62.100 0.045 0.000 1.134 68 T CB -0.148 68.730 68.868 0.017 0.000 0.884 68 T HN 0.061 nan 8.240 nan 0.000 0.479 69 F N 1.958 121.987 119.950 0.131 0.000 2.509 69 F HA 0.492 5.020 4.527 0.000 0.000 0.344 69 F C -0.026 175.787 175.800 0.021 0.000 1.197 69 F CA -0.854 57.197 58.000 0.085 0.000 1.294 69 F CB -0.407 38.638 39.000 0.075 0.000 1.643 69 F HN -0.018 nan 8.300 nan 0.000 0.596 70 I N 1.353 122.011 120.570 0.146 0.000 2.533 70 I HA 0.257 4.427 4.170 0.000 0.000 0.290 70 I C -0.305 175.860 176.117 0.079 0.000 1.056 70 I CA -1.083 60.233 61.300 0.027 0.000 1.057 70 I CB 2.321 40.282 38.000 -0.064 0.000 1.240 70 I HN 0.104 nan 8.210 nan 0.000 0.423 71 K N 5.691 126.072 120.400 -0.031 0.000 2.316 71 K HA 0.301 4.622 4.320 0.000 0.000 0.289 71 K C -1.580 174.967 176.600 -0.089 0.000 1.070 71 K CA -0.268 56.023 56.287 0.007 0.000 0.928 71 K CB 0.458 32.949 32.500 -0.015 0.000 1.039 71 K HN 0.412 nan 8.250 nan 0.000 0.480 72 Y N 3.337 123.601 120.300 -0.061 0.000 2.341 72 Y HA 0.152 4.702 4.550 0.000 0.000 0.340 72 Y C 0.526 176.366 175.900 -0.099 0.000 0.997 72 Y CA -0.532 57.504 58.100 -0.107 0.000 1.149 72 Y CB 1.309 39.694 38.460 -0.125 0.000 1.171 72 Y HN 0.317 nan 8.280 nan 0.000 0.494 73 V N -0.641 119.252 119.914 -0.035 0.000 3.193 73 V HA 0.614 4.734 4.120 0.000 0.000 0.320 73 V C 0.521 176.584 176.094 -0.052 0.000 1.112 73 V CA -0.872 61.412 62.300 -0.027 0.000 1.026 73 V CB 1.477 33.282 31.823 -0.029 0.000 1.128 73 V HN 0.822 nan 8.190 nan 0.000 0.452 74 S N 0.591 116.298 115.700 0.011 0.000 3.445 74 S HA -0.156 4.315 4.470 0.000 0.000 0.319 74 S C 1.386 176.025 174.600 0.065 0.000 1.209 74 S CA 1.643 59.887 58.200 0.073 0.000 0.934 74 S CB -1.788 61.510 63.200 0.164 0.000 0.999 74 S HN 2.803 nan 8.310 nan 0.000 0.582 75 G N -0.029 108.784 108.800 0.022 0.000 2.153 75 G HA2 -0.320 3.640 3.960 0.000 0.000 0.252 75 G HA3 -0.320 3.640 3.960 0.000 0.000 0.252 75 G C 0.051 174.934 174.900 -0.028 0.000 0.994 75 G CA 0.251 45.359 45.100 0.013 0.000 0.698 75 G HN 0.795 nan 8.290 nan 0.000 0.521 76 I N 1.894 122.408 120.570 -0.094 0.000 2.598 76 I HA 0.168 4.338 4.170 0.000 0.000 0.284 76 I C -1.425 174.594 176.117 -0.164 0.000 1.140 76 I CA -1.646 59.552 61.300 -0.171 0.000 1.420 76 I CB 0.586 38.364 38.000 -0.371 0.000 1.387 76 I HN -0.073 nan 8.210 nan 0.000 0.553 77 P HA -0.041 nan 4.420 nan 0.000 0.266 77 P C -0.700 176.311 177.300 -0.482 0.000 1.195 77 P CA -0.052 62.897 63.100 -0.251 0.000 0.768 77 P CB 0.432 32.046 31.700 -0.144 0.000 0.838 78 D N 2.064 122.091 120.400 -0.622 0.000 2.467 78 D HA 0.028 4.668 4.640 0.000 0.000 0.220 78 D C 0.662 176.684 176.300 -0.463 0.000 1.103 78 D CA -0.470 52.984 54.000 -0.910 0.000 0.886 78 D CB 0.013 40.302 40.800 -0.853 0.000 1.025 78 D HN 0.309 nan 8.370 nan 0.000 0.514 79 Y N 3.851 123.788 120.300 -0.604 0.000 2.193 79 Y HA -0.260 4.291 4.550 0.001 0.000 0.285 79 Y C 1.063 176.519 175.900 -0.740 0.000 1.166 79 Y CA 1.815 59.499 58.100 -0.693 0.000 1.181 79 Y CB -0.109 37.785 38.460 -0.943 0.000 0.976 79 Y HN 0.350 nan 8.280 nan 0.000 0.520 80 F N -0.326 119.401 119.950 -0.371 0.000 2.179 80 F HA -0.003 4.524 4.527 0.000 0.000 0.292 80 F C 2.281 177.897 175.800 -0.308 0.000 1.089 80 F CA 1.217 58.876 58.000 -0.568 0.000 1.295 80 F CB -0.712 37.941 39.000 -0.578 0.000 1.041 80 F HN -0.239 nan 8.300 nan 0.000 0.487 81 K N 0.259 120.689 120.400 0.049 0.000 2.097 81 K HA -0.179 4.141 4.320 0.000 0.000 0.206 81 K C 1.953 178.582 176.600 0.049 0.000 1.049 81 K CA 1.287 57.674 56.287 0.166 0.000 0.933 81 K CB -0.344 32.199 32.500 0.073 0.000 0.717 81 K HN 0.382 nan 8.250 nan 0.000 0.442 82 Q N 0.050 119.769 119.800 -0.135 0.000 2.291 82 Q HA -0.071 4.269 4.340 0.000 0.000 0.206 82 Q C 1.744 177.631 176.000 -0.189 0.000 0.976 82 Q CA 1.024 56.732 55.803 -0.158 0.000 0.875 82 Q CB 0.143 28.747 28.738 -0.224 0.000 0.927 82 Q HN 0.178 nan 8.270 nan 0.000 0.450 83 S N -0.062 115.452 115.700 -0.309 0.000 2.489 83 S HA 0.026 4.496 4.470 0.000 0.000 0.228 83 S C 0.158 174.606 174.600 -0.253 0.000 0.995 83 S CA 0.169 58.164 58.200 -0.341 0.000 0.934 83 S CB 0.053 63.011 63.200 -0.404 0.000 0.771 83 S HN 0.152 nan 8.310 nan 0.000 0.522 84 F N 2.443 122.414 119.950 0.035 0.000 2.418 84 F HA 0.267 4.795 4.527 0.001 0.000 0.341 84 F C -1.044 174.755 175.800 -0.001 0.000 1.120 84 F CA -2.231 55.787 58.000 0.029 0.000 1.232 84 F CB 0.053 39.074 39.000 0.034 0.000 1.175 84 F HN -0.056 nan 8.300 nan 0.000 0.569 85 P HA -0.048 nan 4.420 nan 0.000 0.236 85 P C 0.688 178.117 177.300 0.214 0.000 1.177 85 P CA 0.901 64.146 63.100 0.242 0.000 0.773 85 P CB 0.251 32.020 31.700 0.115 0.000 0.878 86 E N 0.391 120.654 120.200 0.105 0.000 2.118 86 E HA 0.085 4.435 4.350 0.000 0.000 0.195 86 E C 1.415 178.030 176.600 0.025 0.000 0.992 86 E CA 1.393 57.820 56.400 0.045 0.000 0.804 86 E CB -0.770 28.930 29.700 -0.000 0.000 0.741 86 E HN 0.346 nan 8.360 nan 0.000 0.458 87 G N -0.571 108.189 108.800 -0.066 0.000 2.615 87 G HA2 -0.070 3.890 3.960 0.000 0.000 0.218 87 G HA3 -0.070 3.890 3.960 0.000 0.000 0.218 87 G C -0.440 174.383 174.900 -0.128 0.000 1.339 87 G CA -0.406 44.547 45.100 -0.245 0.000 0.884 87 G HN 0.403 nan 8.290 nan 0.000 0.559 88 F N -2.508 117.372 119.950 -0.118 0.000 2.741 88 F HA 0.877 5.405 4.527 0.000 0.000 0.313 88 F C -0.027 175.802 175.800 0.047 0.000 1.153 88 F CA -0.296 57.688 58.000 -0.027 0.000 0.931 88 F CB 1.271 40.276 39.000 0.008 0.000 1.335 88 F HN 1.335 nan 8.300 nan 0.000 0.460 89 T N -1.118 113.643 114.554 0.345 0.000 2.924 89 T HA 0.752 5.103 4.350 0.000 0.000 0.291 89 T C -1.375 173.565 174.700 0.401 0.000 1.045 89 T CA -0.596 61.591 62.100 0.145 0.000 1.015 89 T CB 2.222 71.108 68.868 0.031 0.000 1.103 89 T HN 1.243 nan 8.240 nan 0.000 0.496 90 W N 1.001 122.357 121.300 0.093 0.000 2.962 90 W HA 0.763 5.423 4.660 0.000 0.000 0.341 90 W C -1.316 175.146 176.519 -0.096 0.000 1.155 90 W CA -1.075 56.295 57.345 0.043 0.000 1.165 90 W CB 1.203 30.743 29.460 0.134 0.000 1.435 90 W HN 1.023 nan 8.180 nan 0.000 0.546 91 E N 1.906 122.297 120.200 0.318 0.000 2.331 91 E HA 0.731 5.081 4.350 0.000 0.000 0.275 91 E C -1.648 175.107 176.600 0.257 0.000 0.895 91 E CA -1.134 55.417 56.400 0.252 0.000 0.753 91 E CB 3.454 33.266 29.700 0.187 0.000 1.216 91 E HN 0.561 nan 8.360 nan 0.000 0.434 92 R N 1.282 121.951 120.500 0.281 0.000 2.604 92 R HA 0.404 4.744 4.340 0.000 0.000 0.270 92 R C -1.614 174.793 176.300 0.177 0.000 1.052 92 R CA -0.402 55.810 56.100 0.187 0.000 0.902 92 R CB 2.662 33.066 30.300 0.173 0.000 1.233 92 R HN 0.663 nan 8.270 nan 0.000 0.455 93 T N 2.279 116.925 114.554 0.152 0.000 2.812 93 T HA 0.341 4.691 4.350 0.000 0.000 0.282 93 T C -0.884 173.949 174.700 0.221 0.000 0.990 93 T CA -0.366 61.841 62.100 0.179 0.000 0.960 93 T CB 1.700 70.643 68.868 0.125 0.000 0.948 93 T HN 0.448 nan 8.240 nan 0.000 0.438 94 T N 3.402 118.080 114.554 0.206 0.000 2.749 94 T HA 0.525 4.875 4.350 0.000 0.000 0.287 94 T C 0.384 175.150 174.700 0.109 0.000 0.970 94 T CA -0.712 61.453 62.100 0.108 0.000 0.980 94 T CB 0.725 69.616 68.868 0.038 0.000 0.924 94 T HN 0.705 nan 8.240 nan 0.000 0.456 95 T N 1.629 116.182 114.554 -0.001 0.000 2.758 95 T HA 0.579 4.930 4.350 0.000 0.000 0.285 95 T C -0.662 173.887 174.700 -0.252 0.000 0.981 95 T CA -0.720 61.286 62.100 -0.156 0.000 0.965 95 T CB 0.253 69.095 68.868 -0.042 0.000 0.927 95 T HN 0.409 nan 8.240 nan 0.000 0.448 96 Y N 1.767 121.882 120.300 -0.309 0.000 2.320 96 Y HA 0.261 4.811 4.550 0.000 0.000 0.324 96 Y C 1.918 177.715 175.900 -0.171 0.000 1.190 96 Y CA -0.893 57.117 58.100 -0.149 0.000 1.215 96 Y CB 1.485 39.884 38.460 -0.102 0.000 1.221 96 Y HN 0.850 nan 8.280 nan 0.000 0.486 97 E N -0.215 120.023 120.200 0.065 0.000 2.265 97 E HA -0.200 4.150 4.350 0.000 0.000 0.196 97 E C 0.261 176.870 176.600 0.015 0.000 0.996 97 E CA 1.519 57.932 56.400 0.022 0.000 0.832 97 E CB -0.101 29.624 29.700 0.041 0.000 0.756 97 E HN 0.733 nan 8.360 nan 0.000 0.491 98 D N -0.507 119.916 120.400 0.039 0.000 2.388 98 D HA 0.143 4.783 4.640 0.000 0.000 0.221 98 D C 1.202 177.472 176.300 -0.050 0.000 1.133 98 D CA 0.276 54.282 54.000 0.011 0.000 0.831 98 D CB 0.578 41.403 40.800 0.042 0.000 0.962 98 D HN 0.335 nan 8.370 nan 0.000 0.502 99 G N -0.855 107.864 108.800 -0.135 0.000 2.201 99 G HA2 -0.138 3.823 3.960 0.000 0.000 0.212 99 G HA3 -0.138 3.823 3.960 0.000 0.000 0.212 99 G C 0.661 175.307 174.900 -0.424 0.000 0.994 99 G CA -0.197 44.774 45.100 -0.214 0.000 0.644 99 G HN 0.747 nan 8.290 nan 0.000 0.508 100 G N -0.161 108.312 108.800 -0.545 0.000 2.483 100 G HA2 0.540 4.500 3.960 0.000 0.000 0.248 100 G HA3 0.540 4.500 3.960 0.000 0.000 0.248 100 G C -0.609 173.722 174.900 -0.949 0.000 1.248 100 G CA -0.233 44.187 45.100 -1.135 0.000 0.838 100 G HN 0.371 nan 8.290 nan 0.000 0.566 101 F N 0.874 120.452 119.950 -0.620 0.000 2.529 101 F HA 0.432 4.959 4.527 0.000 0.000 0.320 101 F C -0.189 175.658 175.800 0.078 0.000 1.118 101 F CA -1.017 56.913 58.000 -0.116 0.000 0.915 101 F CB 2.424 41.386 39.000 -0.063 0.000 1.161 101 F HN 0.166 nan 8.300 nan 0.000 0.445 102 L N 3.660 125.162 121.223 0.464 0.000 2.372 102 L HA 0.546 4.886 4.340 0.000 0.000 0.273 102 L C -0.975 176.091 176.870 0.326 0.000 0.989 102 L CA 0.029 55.145 54.840 0.460 0.000 0.841 102 L CB 1.297 43.707 42.059 0.586 0.000 1.225 102 L HN 0.607 nan 8.230 nan 0.000 0.414 103 T N 3.940 118.648 114.554 0.256 0.000 2.824 103 T HA 0.834 5.184 4.350 0.000 0.000 0.280 103 T C -0.232 174.578 174.700 0.183 0.000 0.995 103 T CA -0.416 61.802 62.100 0.196 0.000 1.009 103 T CB 1.769 70.717 68.868 0.133 0.000 0.955 103 T HN 0.748 nan 8.240 nan 0.000 0.452 104 A N 2.488 125.428 122.820 0.199 0.000 2.486 104 A HA 0.685 5.006 4.320 0.000 0.000 0.300 104 A C -1.278 176.346 177.584 0.067 0.000 1.048 104 A CA -0.732 51.397 52.037 0.154 0.000 0.696 104 A CB 1.354 20.517 19.000 0.271 0.000 1.278 104 A HN 0.905 nan 8.150 nan 0.000 0.405 105 H N 2.001 120.961 119.070 -0.183 0.000 2.538 105 H HA 0.566 5.122 4.556 0.000 0.000 0.353 105 H C -1.515 173.481 175.328 -0.553 0.000 1.109 105 H CA -0.250 55.609 56.048 -0.315 0.000 1.192 105 H CB 1.792 31.456 29.762 -0.163 0.000 1.555 105 H HN 0.698 nan 8.280 nan 0.000 0.518 106 Q N 3.708 122.618 119.800 -1.483 0.000 2.347 106 Q HA 0.189 4.529 4.340 0.000 0.000 0.271 106 Q C -1.642 173.765 176.000 -0.990 0.000 1.064 106 Q CA -0.697 54.347 55.803 -1.264 0.000 0.800 106 Q CB 2.362 29.943 28.738 -1.928 0.000 1.304 106 Q HN 0.805 nan 8.270 nan 0.000 0.438 107 D N 1.935 122.030 120.400 -0.510 0.000 2.278 107 D HA 0.405 5.045 4.640 0.000 0.000 0.245 107 D C -1.206 174.970 176.300 -0.206 0.000 1.052 107 D CA -0.127 53.703 54.000 -0.283 0.000 0.834 107 D CB 1.543 42.285 40.800 -0.096 0.000 1.194 107 D HN 0.372 nan 8.370 nan 0.000 0.481 108 T N 2.104 116.487 114.554 -0.285 0.000 2.786 108 T HA 0.403 4.754 4.350 0.000 0.000 0.283 108 T C -0.318 174.299 174.700 -0.139 0.000 0.992 108 T CA -0.630 61.323 62.100 -0.245 0.000 0.954 108 T CB 1.146 69.517 68.868 -0.828 0.000 0.934 108 T HN 0.403 nan 8.240 nan 0.000 0.440 109 S N 2.788 118.521 115.700 0.054 0.000 2.599 109 S HA 0.783 5.253 4.470 0.000 0.000 0.294 109 S C -1.037 173.649 174.600 0.143 0.000 1.094 109 S CA -1.041 57.220 58.200 0.102 0.000 0.931 109 S CB 1.554 64.782 63.200 0.047 0.000 1.093 109 S HN 0.461 nan 8.310 nan 0.000 0.488 110 L N 2.015 123.329 121.223 0.152 0.000 2.262 110 L HA 0.581 4.921 4.340 0.000 0.000 0.288 110 L C -0.961 175.905 176.870 -0.007 0.000 1.035 110 L CA -0.091 54.748 54.840 -0.002 0.000 0.820 110 L CB 0.789 42.794 42.059 -0.089 0.000 1.204 110 L HN 0.856 nan 8.230 nan 0.000 0.424 111 D N 4.336 124.715 120.400 -0.035 0.000 2.505 111 D HA 0.505 5.145 4.640 0.000 0.000 0.242 111 D C 1.003 177.281 176.300 -0.038 0.000 1.136 111 D CA 0.880 54.864 54.000 -0.026 0.000 0.954 111 D CB 0.463 41.249 40.800 -0.024 0.000 1.002 111 D HN 0.828 nan 8.370 nan 0.000 0.512 112 G N 4.281 113.060 108.800 -0.035 0.000 3.099 112 G HA2 -0.319 3.642 3.960 0.000 0.000 0.331 112 G HA3 -0.319 3.642 3.960 0.000 0.000 0.331 112 G C 0.301 175.168 174.900 -0.055 0.000 1.216 112 G CA 0.749 45.827 45.100 -0.037 0.000 0.977 112 G HN 0.627 nan 8.290 nan 0.000 0.600 116 V N 2.311 122.140 119.914 -0.142 0.000 2.409 116 V HA 0.534 4.655 4.120 0.000 0.000 0.291 116 V C -1.143 174.985 176.094 0.056 0.000 1.020 116 V CA -0.640 61.590 62.300 -0.117 0.000 0.848 116 V CB 1.587 33.389 31.823 -0.035 0.000 0.990 116 V HN 0.376 nan 8.190 nan 0.000 0.430 117 Y N 3.310 123.616 120.300 0.010 0.000 2.352 117 Y HA 0.627 5.177 4.550 0.001 0.000 0.339 117 Y C 0.362 176.244 175.900 -0.030 0.000 0.992 117 Y CA -1.960 56.132 58.100 -0.013 0.000 1.100 117 Y CB 1.664 40.148 38.460 0.040 0.000 1.192 117 Y HN 0.513 nan 8.280 nan 0.000 0.458 118 K N 3.188 123.640 120.400 0.086 0.000 2.413 118 K HA 0.729 5.049 4.320 0.000 0.000 0.257 118 K C -1.435 175.133 176.600 -0.054 0.000 0.946 118 K CA -0.841 55.460 56.287 0.023 0.000 0.823 118 K CB 2.471 34.978 32.500 0.012 0.000 1.109 118 K HN 0.334 nan 8.250 nan 0.000 0.427 119 V N 2.688 122.584 119.914 -0.030 0.000 2.540 119 V HA 0.404 4.524 4.120 0.000 0.000 0.302 119 V C -0.522 175.559 176.094 -0.023 0.000 1.035 119 V CA -1.064 61.187 62.300 -0.082 0.000 0.873 119 V CB 1.715 33.515 31.823 -0.039 0.000 0.992 119 V HN 0.590 nan 8.190 nan 0.000 0.428 120 K N 4.579 124.966 120.400 -0.021 0.000 2.270 120 K HA 0.679 4.999 4.320 0.000 0.000 0.255 120 K C -1.190 175.432 176.600 0.036 0.000 0.936 120 K CA -0.599 55.700 56.287 0.021 0.000 0.809 120 K CB 2.457 34.978 32.500 0.036 0.000 1.131 120 K HN 0.428 nan 8.250 nan 0.000 0.427 121 I N 3.960 124.562 120.570 0.052 0.000 2.498 121 I HA 0.433 4.603 4.170 0.000 0.000 0.290 121 I C -0.536 175.632 176.117 0.085 0.000 1.032 121 I CA -0.747 60.602 61.300 0.083 0.000 1.073 121 I CB 1.548 39.602 38.000 0.090 0.000 1.251 121 I HN 0.382 nan 8.210 nan 0.000 0.426 122 L N 5.060 126.348 121.223 0.108 0.000 2.376 122 L HA 0.724 5.064 4.340 0.000 0.000 0.275 122 L C 0.123 177.096 176.870 0.172 0.000 0.987 122 L CA -0.410 54.496 54.840 0.110 0.000 0.828 122 L CB 2.291 44.395 42.059 0.074 0.000 1.249 122 L HN 0.725 nan 8.230 nan 0.000 0.409 123 G N 1.927 110.851 108.800 0.207 0.000 2.495 123 G HA2 0.705 4.665 3.960 0.000 0.000 0.318 123 G HA3 0.705 4.665 3.960 0.000 0.000 0.318 123 G C -1.356 173.739 174.900 0.326 0.000 1.257 123 G CA -0.429 44.885 45.100 0.355 0.000 0.962 123 G HN 0.702 nan 8.290 nan 0.000 0.483 124 N N -0.442 118.447 118.700 0.316 0.000 2.927 124 N HA 0.311 5.052 4.740 0.000 0.000 0.248 124 N C 0.152 175.709 175.510 0.079 0.000 1.443 124 N CA -0.879 52.293 53.050 0.204 0.000 0.870 124 N CB 0.945 39.502 38.487 0.118 0.000 1.444 124 N HN 0.335 nan 8.380 nan 0.000 0.519 125 N N -1.901 116.856 118.700 0.096 0.000 2.778 125 N HA -0.183 4.558 4.740 0.000 0.000 0.249 125 N C -1.200 174.276 175.510 -0.057 0.000 1.069 125 N CA 0.730 53.807 53.050 0.045 0.000 0.831 125 N CB -1.212 37.352 38.487 0.128 0.000 1.142 125 N HN 0.501 nan 8.380 nan 0.000 0.573 126 F N 2.081 122.044 119.950 0.020 0.000 2.543 126 F HA 0.174 4.702 4.527 0.001 0.000 0.375 126 F C -1.256 174.527 175.800 -0.028 0.000 1.075 126 F CA -1.145 56.826 58.000 -0.048 0.000 1.225 126 F CB 0.057 39.000 39.000 -0.096 0.000 1.099 126 F HN -0.117 nan 8.300 nan 0.000 0.561 127 P HA 0.051 nan 4.420 nan 0.000 0.268 127 P C 0.114 177.456 177.300 0.070 0.000 1.204 127 P CA 0.051 63.194 63.100 0.072 0.000 0.768 127 P CB 0.931 32.659 31.700 0.047 0.000 0.842 128 A N 3.546 126.396 122.820 0.050 0.000 1.933 128 A HA -0.195 4.125 4.320 0.000 0.000 0.218 128 A C 1.478 179.075 177.584 0.020 0.000 1.175 128 A CA 1.945 54.003 52.037 0.034 0.000 0.628 128 A CB -0.979 18.038 19.000 0.027 0.000 0.814 128 A HN 0.635 nan 8.150 nan 0.000 0.444 129 D N -0.694 119.718 120.400 0.020 0.000 2.340 129 D HA 0.205 4.845 4.640 0.000 0.000 0.220 129 D C 0.911 177.216 176.300 0.009 0.000 1.039 129 D CA 0.533 54.540 54.000 0.011 0.000 0.866 129 D CB -0.734 40.073 40.800 0.011 0.000 0.913 129 D HN 0.288 nan 8.370 nan 0.000 0.523 130 G N 1.240 110.049 108.800 0.016 0.000 2.537 130 G HA2 0.331 4.291 3.960 0.000 0.000 0.273 130 G HA3 0.331 4.291 3.960 0.000 0.000 0.273 130 G C -1.419 173.474 174.900 -0.011 0.000 1.189 130 G CA -1.192 43.916 45.100 0.014 0.000 0.881 130 G HN -0.109 nan 8.290 nan 0.000 0.535 131 P HA -0.091 nan 4.420 nan 0.000 0.220 131 P C 1.879 179.124 177.300 -0.091 0.000 1.148 131 P CA 0.471 63.538 63.100 -0.055 0.000 0.803 131 P CB 0.189 31.852 31.700 -0.062 0.000 0.782 132 V N -0.008 119.841 119.914 -0.108 0.000 2.270 132 V HA -0.195 3.925 4.120 0.000 0.000 0.245 132 V C 2.627 178.606 176.094 -0.191 0.000 1.043 132 V CA 1.764 63.935 62.300 -0.213 0.000 1.014 132 V CB -1.052 30.543 31.823 -0.381 0.000 0.645 132 V HN 0.027 nan 8.190 nan 0.000 0.447 133 M N -0.650 118.877 119.600 -0.123 0.000 2.319 133 M HA -0.031 4.449 4.480 0.000 0.000 0.265 133 M C 1.999 178.265 176.300 -0.057 0.000 1.068 133 M CA 1.207 56.457 55.300 -0.084 0.000 1.118 133 M CB -1.050 31.536 32.600 -0.022 0.000 1.395 133 M HN 0.327 nan 8.290 nan 0.000 0.435 134 Q N -0.108 119.663 119.800 -0.049 0.000 2.451 134 Q HA 0.035 4.376 4.340 0.000 0.000 0.206 134 Q C 0.223 176.197 176.000 -0.043 0.000 0.947 134 Q CA 0.067 55.848 55.803 -0.037 0.000 0.937 134 Q CB -0.323 28.398 28.738 -0.029 0.000 1.025 134 Q HN 0.463 nan 8.270 nan 0.000 0.511 135 N N 0.981 119.643 118.700 -0.062 0.000 2.740 135 N HA -0.167 4.574 4.740 0.000 0.000 0.248 135 N C -0.518 174.962 175.510 -0.050 0.000 1.062 135 N CA 0.656 53.672 53.050 -0.057 0.000 0.704 135 N CB -0.626 37.843 38.487 -0.031 0.000 0.968 135 N HN 0.340 nan 8.380 nan 0.000 0.547 136 K N -0.997 119.365 120.400 -0.064 0.000 2.478 136 K HA 0.307 4.627 4.320 0.000 0.000 0.205 136 K C 0.431 176.979 176.600 -0.086 0.000 1.033 136 K CA 0.023 56.274 56.287 -0.061 0.000 1.091 136 K CB 0.806 33.276 32.500 -0.051 0.000 0.844 136 K HN 0.313 nan 8.250 nan 0.000 0.507 137 A N 0.451 123.203 122.820 -0.114 0.000 2.371 137 A HA 0.445 4.765 4.320 0.000 0.000 0.257 137 A C 0.990 178.483 177.584 -0.151 0.000 1.089 137 A CA -0.001 51.936 52.037 -0.167 0.000 0.794 137 A CB 0.449 19.306 19.000 -0.238 0.000 1.029 137 A HN 0.353 nan 8.150 nan 0.000 0.488 138 G N 0.219 108.913 108.800 -0.177 0.000 3.690 138 G HA2 0.570 4.530 3.960 0.000 0.000 0.283 138 G HA3 0.570 4.530 3.960 0.000 0.000 0.283 138 G C 0.704 175.526 174.900 -0.131 0.000 1.057 138 G CA 0.682 45.706 45.100 -0.127 0.000 0.821 138 G HN 2.151 nan 8.290 nan 0.000 0.526 139 G N -0.981 107.681 108.800 -0.229 0.000 2.712 139 G HA2 -0.133 3.827 3.960 0.000 0.000 0.683 139 G HA3 -0.133 3.827 3.960 0.000 0.000 0.683 139 G C -0.587 174.146 174.900 -0.278 0.000 1.320 139 G CA -0.836 44.133 45.100 -0.218 0.000 0.847 139 G HN 0.326 nan 8.290 nan 0.000 0.553 140 W N 0.607 121.941 121.300 0.057 0.000 2.449 140 W HA 0.607 5.267 4.660 0.000 0.000 0.331 140 W C 0.784 177.346 176.519 0.072 0.000 1.119 140 W CA -0.690 56.694 57.345 0.064 0.000 1.240 140 W CB 0.960 30.443 29.460 0.037 0.000 1.251 140 W HN 0.500 nan 8.180 nan 0.000 0.576 141 E N 3.041 123.457 120.200 0.360 0.000 2.392 141 E HA 0.125 4.476 4.350 0.000 0.000 0.259 141 E C -1.857 174.856 176.600 0.189 0.000 1.108 141 E CA -1.424 55.115 56.400 0.232 0.000 0.916 141 E CB -0.251 29.555 29.700 0.177 0.000 0.989 141 E HN 0.049 nan 8.360 nan 0.000 0.432 142 P HA 0.100 nan 4.420 nan 0.000 0.269 142 P C -0.236 177.096 177.300 0.054 0.000 1.217 142 P CA -0.044 63.105 63.100 0.082 0.000 0.783 142 P CB 0.568 32.304 31.700 0.060 0.000 0.898 143 G N -0.366 108.455 108.800 0.035 0.000 2.680 143 G HA2 0.600 4.560 3.960 0.000 0.000 0.290 143 G HA3 0.600 4.560 3.960 0.000 0.000 0.290 143 G C -1.258 173.657 174.900 0.025 0.000 1.355 143 G CA -0.686 44.418 45.100 0.007 0.000 0.903 143 G HN 0.780 nan 8.290 nan 0.000 0.474 144 C N -0.605 118.705 119.300 0.015 0.000 2.498 144 C HA 0.875 5.335 4.460 0.000 0.000 0.316 144 C C -0.438 174.579 174.990 0.045 0.000 1.209 144 C CA -1.074 57.975 59.018 0.052 0.000 1.518 144 C CB 1.017 28.788 27.740 0.051 0.000 2.147 144 C HN 0.895 nan 8.230 nan 0.000 0.483 145 E N 2.460 122.698 120.200 0.063 0.000 2.199 145 E HA 0.711 5.061 4.350 0.000 0.000 0.269 145 E C -0.754 175.809 176.600 -0.061 0.000 0.899 145 E CA -0.727 55.662 56.400 -0.020 0.000 0.772 145 E CB 1.455 31.121 29.700 -0.057 0.000 1.155 145 E HN 0.843 nan 8.360 nan 0.000 0.408 146 I N 1.324 121.815 120.570 -0.131 0.000 2.385 146 I HA 0.498 4.668 4.170 0.000 0.000 0.294 146 I C -1.266 174.566 176.117 -0.475 0.000 0.988 146 I CA -0.935 60.128 61.300 -0.395 0.000 1.265 146 I CB 0.893 38.768 38.000 -0.209 0.000 1.388 146 I HN 0.303 nan 8.210 nan 0.000 0.480 147 L N 7.215 127.949 121.223 -0.815 0.000 2.408 147 L HA 0.665 5.005 4.340 0.000 0.000 0.268 147 L C -0.929 175.599 176.870 -0.571 0.000 0.986 147 L CA -0.376 54.057 54.840 -0.678 0.000 0.820 147 L CB 1.931 43.565 42.059 -0.710 0.000 1.303 147 L HN 0.744 nan 8.230 nan 0.000 0.411 148 Y N -0.928 119.160 120.300 -0.354 0.000 2.641 148 Y HA 0.496 5.047 4.550 0.000 0.000 0.333 148 Y C -0.756 175.080 175.900 -0.107 0.000 1.174 148 Y CA -1.266 56.738 58.100 -0.160 0.000 1.057 148 Y CB 1.049 39.538 38.460 0.048 0.000 1.322 148 Y HN 0.593 nan 8.280 nan 0.000 0.457 149 E N 1.639 121.887 120.200 0.080 0.000 2.344 149 E HA 0.487 4.837 4.350 0.000 0.000 0.270 149 E C -1.473 175.165 176.600 0.064 0.000 1.021 149 E CA -0.305 56.089 56.400 -0.009 0.000 0.887 149 E CB 0.970 30.679 29.700 0.015 0.000 0.997 149 E HN 0.583 nan 8.360 nan 0.000 0.429 150 V N 4.771 124.667 119.914 -0.030 0.000 2.623 150 V HA 0.118 4.238 4.120 0.000 0.000 0.304 150 V C -0.548 175.545 176.094 -0.003 0.000 1.054 150 V CA -0.732 61.578 62.300 0.016 0.000 0.882 150 V CB 1.865 33.686 31.823 -0.005 0.000 1.002 150 V HN 0.915 nan 8.190 nan 0.000 0.424 151 D N 3.483 123.894 120.400 0.019 0.000 2.911 151 D HA -0.196 4.444 4.640 0.000 0.000 0.227 151 D C 1.284 177.593 176.300 0.015 0.000 1.164 151 D CA 1.842 55.852 54.000 0.016 0.000 0.782 151 D CB -1.200 39.608 40.800 0.013 0.000 1.094 151 D HN 1.607 nan 8.370 nan 0.000 0.425 152 G N -1.868 106.939 108.800 0.013 0.000 2.148 152 G HA2 -0.175 3.785 3.960 0.000 0.000 0.254 152 G HA3 -0.175 3.785 3.960 0.000 0.000 0.254 152 G C 0.436 175.351 174.900 0.025 0.000 0.981 152 G CA 1.211 46.323 45.100 0.021 0.000 0.670 152 G HN 1.279 nan 8.290 nan 0.000 0.528 153 V N -3.227 116.679 119.914 -0.014 0.000 3.164 153 V HA 0.920 5.040 4.120 0.000 0.000 0.313 153 V C 0.048 176.006 176.094 -0.226 0.000 1.188 153 V CA -1.601 60.670 62.300 -0.047 0.000 1.058 153 V CB 2.028 33.866 31.823 0.026 0.000 1.110 153 V HN 0.698 nan 8.190 nan 0.000 0.453 154 L N 2.223 123.197 121.223 -0.415 0.000 2.272 154 L HA 0.710 5.050 4.340 0.000 0.000 0.289 154 L C -0.142 176.601 176.870 -0.213 0.000 1.032 154 L CA -0.021 54.527 54.840 -0.487 0.000 0.810 154 L CB 0.666 42.132 42.059 -0.988 0.000 1.205 154 L HN 1.112 nan 8.230 nan 0.000 0.422 155 C N 4.216 123.324 119.300 -0.321 0.000 2.365 155 C HA 0.938 5.399 4.460 0.000 0.000 0.351 155 C C 0.475 175.244 174.990 -0.367 0.000 1.240 155 C CA -0.008 58.791 59.018 -0.365 0.000 2.062 155 C CB 0.094 27.518 27.740 -0.528 0.000 2.387 155 C HN 0.996 nan 8.230 nan 0.000 0.537 156 G N 4.913 113.570 108.800 -0.239 0.000 2.566 156 G HA2 0.626 4.586 3.960 0.000 0.000 0.311 156 G HA3 0.626 4.586 3.960 0.000 0.000 0.311 156 G C -1.624 173.159 174.900 -0.196 0.000 1.322 156 G CA -0.112 44.903 45.100 -0.142 0.000 0.969 156 G HN 0.782 nan 8.290 nan 0.000 0.490 157 Q N 0.225 119.923 119.800 -0.170 0.000 2.305 157 Q HA 0.654 4.994 4.340 0.000 0.000 0.271 157 Q C -1.159 174.757 176.000 -0.141 0.000 1.046 157 Q CA -0.664 55.043 55.803 -0.161 0.000 0.798 157 Q CB 2.391 31.084 28.738 -0.075 0.000 1.286 157 Q HN 0.584 nan 8.270 nan 0.000 0.435 158 S N 2.486 118.073 115.700 -0.189 0.000 2.541 158 S HA 0.694 5.164 4.470 0.000 0.000 0.271 158 S C -1.478 173.015 174.600 -0.178 0.000 1.133 158 S CA -0.528 57.576 58.200 -0.160 0.000 0.876 158 S CB 1.006 64.089 63.200 -0.195 0.000 1.105 158 S HN 0.492 nan 8.310 nan 0.000 0.470 159 L N 4.171 125.319 121.223 -0.124 0.000 2.317 159 L HA 0.640 4.980 4.340 0.000 0.000 0.281 159 L C -0.183 176.622 176.870 -0.110 0.000 1.024 159 L CA -0.430 54.341 54.840 -0.115 0.000 0.810 159 L CB 1.643 43.663 42.059 -0.065 0.000 1.240 159 L HN 0.578 nan 8.230 nan 0.000 0.427 160 M N 2.202 121.732 119.600 -0.116 0.000 2.662 160 M HA 0.724 5.204 4.480 0.000 0.000 0.310 160 M C -0.769 175.630 176.300 0.165 0.000 1.204 160 M CA -0.641 54.630 55.300 -0.047 0.000 0.891 160 M CB 2.606 35.012 32.600 -0.322 0.000 1.732 160 M HN 0.628 nan 8.290 nan 0.000 0.467 161 A N 2.336 125.357 122.820 0.335 0.000 2.357 161 A HA 0.690 5.010 4.320 0.000 0.000 0.295 161 A C -1.535 176.323 177.584 0.457 0.000 1.121 161 A CA -0.581 51.663 52.037 0.344 0.000 0.742 161 A CB 0.948 20.033 19.000 0.141 0.000 1.181 161 A HN 0.719 nan 8.150 nan 0.000 0.454 162 L N 2.239 123.611 121.223 0.248 0.000 2.290 162 L HA 0.395 4.735 4.340 0.000 0.000 0.284 162 L C 0.215 177.033 176.870 -0.087 0.000 1.078 162 L CA 0.108 54.810 54.840 -0.230 0.000 0.815 162 L CB 0.604 42.371 42.059 -0.487 0.000 1.162 162 L HN 0.634 nan 8.230 nan 0.000 0.435 163 K N 4.380 124.683 120.400 -0.162 0.000 2.368 163 K HA 0.331 4.651 4.320 0.000 0.000 0.282 163 K C -0.739 175.723 176.600 -0.231 0.000 1.035 163 K CA -0.254 55.886 56.287 -0.245 0.000 0.973 163 K CB 0.400 32.795 32.500 -0.174 0.000 0.957 163 K HN 0.591 nan 8.250 nan 0.000 0.474 164 C N 3.673 122.828 119.300 -0.240 0.000 2.848 164 C HA 0.476 4.936 4.460 0.000 0.000 0.317 164 C C -2.287 172.623 174.990 -0.134 0.000 1.260 164 C CA -1.916 57.009 59.018 -0.155 0.000 1.656 164 C CB 1.249 28.924 27.740 -0.107 0.000 2.174 164 C HN 0.650 nan 8.230 nan 0.000 0.479 165 P HA 0.243 nan 4.420 nan 0.000 0.265 165 P C 0.639 177.901 177.300 -0.064 0.000 1.187 165 P CA 1.715 64.774 63.100 -0.069 0.000 0.766 165 P CB 0.160 31.830 31.700 -0.050 0.000 0.820 166 G N 1.920 110.688 108.800 -0.053 0.000 2.147 166 G HA2 -0.060 3.900 3.960 0.000 0.000 0.244 166 G HA3 -0.060 3.900 3.960 0.000 0.000 0.244 166 G C 0.808 175.681 174.900 -0.046 0.000 1.005 166 G CA 0.364 45.440 45.100 -0.040 0.000 0.713 166 G HN 1.083 nan 8.290 nan 0.000 0.515 167 G N -1.451 107.303 108.800 -0.076 0.000 2.153 167 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 167 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 167 G C 0.504 175.332 174.900 -0.120 0.000 0.994 167 G CA 1.076 46.122 45.100 -0.090 0.000 0.698 167 G HN 0.928 nan 8.290 nan 0.000 0.521 168 R N -0.601 119.814 120.500 -0.141 0.000 2.543 168 R HA 0.622 4.963 4.340 0.000 0.000 0.268 168 R C -0.334 175.807 176.300 -0.264 0.000 1.067 168 R CA -0.395 55.646 56.100 -0.099 0.000 1.142 168 R CB 0.582 30.857 30.300 -0.041 0.000 1.110 168 R HN 0.492 nan 8.270 nan 0.000 0.549 169 H N -0.264 118.813 119.070 0.011 0.000 2.690 169 H HA 0.387 4.943 4.556 0.000 0.000 0.368 169 H C -1.157 174.191 175.328 0.033 0.000 1.150 169 H CA -0.740 55.319 56.048 0.019 0.000 1.174 169 H CB 1.830 31.613 29.762 0.034 0.000 1.684 169 H HN 0.168 nan 8.280 nan 0.000 0.538 170 L N 3.159 124.482 121.223 0.167 0.000 2.325 170 L HA 0.387 4.727 4.340 0.000 0.000 0.281 170 L C -0.689 176.302 176.870 0.201 0.000 1.004 170 L CA -0.600 54.334 54.840 0.157 0.000 0.823 170 L CB 0.616 42.762 42.059 0.145 0.000 1.236 170 L HN 0.824 nan 8.230 nan 0.000 0.415 171 N N 4.007 122.797 118.700 0.150 0.000 2.495 171 N HA 0.719 5.459 4.740 0.000 0.000 0.280 171 N C -0.719 174.810 175.510 0.033 0.000 1.168 171 N CA -0.401 52.714 53.050 0.109 0.000 0.978 171 N CB 1.554 40.074 38.487 0.055 0.000 1.191 171 N HN 0.731 nan 8.380 nan 0.000 0.497 172 C N -1.566 117.693 119.300 -0.068 0.000 3.288 172 C HA 0.766 5.226 4.460 0.000 0.000 0.318 172 C C -0.836 174.023 174.990 -0.218 0.000 1.356 172 C CA -1.205 57.653 59.018 -0.266 0.000 1.359 172 C CB 1.127 28.429 27.740 -0.730 0.000 1.688 172 C HN 1.026 nan 8.230 nan 0.000 0.467 173 R N 1.085 121.457 120.500 -0.214 0.000 2.534 173 R HA 0.774 5.114 4.340 0.000 0.000 0.301 173 R C -1.830 174.332 176.300 -0.230 0.000 0.961 173 R CA -0.577 55.394 56.100 -0.215 0.000 0.871 173 R CB 1.104 31.300 30.300 -0.173 0.000 1.170 173 R HN 0.757 nan 8.270 nan 0.000 0.446 174 L N 4.704 125.749 121.223 -0.297 0.000 2.272 174 L HA 0.359 4.699 4.340 0.000 0.000 0.289 174 L C -0.702 175.981 176.870 -0.312 0.000 1.032 174 L CA -0.397 54.303 54.840 -0.233 0.000 0.810 174 L CB 1.291 43.189 42.059 -0.268 0.000 1.205 174 L HN 0.612 nan 8.230 nan 0.000 0.422 175 H N 0.990 120.003 119.070 -0.095 0.000 2.638 175 H HA 0.614 5.170 4.556 0.000 0.000 0.303 175 H C -0.529 174.724 175.328 -0.126 0.000 1.034 175 H CA -0.390 55.606 56.048 -0.087 0.000 1.225 175 H CB 0.862 30.603 29.762 -0.035 0.000 1.394 175 H HN 0.517 nan 8.280 nan 0.000 0.477 176 T N 2.488 116.962 114.554 -0.135 0.000 2.863 176 T HA 0.483 4.833 4.350 0.000 0.000 0.285 176 T C -0.001 174.487 174.700 -0.353 0.000 1.009 176 T CA -0.853 61.066 62.100 -0.302 0.000 0.989 176 T CB 1.650 70.167 68.868 -0.585 0.000 1.004 176 T HN 0.431 nan 8.240 nan 0.000 0.455 177 T N 2.732 117.095 114.554 -0.319 0.000 2.812 177 T HA 0.505 4.856 4.350 0.000 0.000 0.282 177 T C -1.218 173.338 174.700 -0.240 0.000 0.990 177 T CA -0.523 61.433 62.100 -0.241 0.000 0.960 177 T CB 0.373 69.199 68.868 -0.070 0.000 0.948 177 T HN 0.419 nan 8.240 nan 0.000 0.438 178 Y N 2.180 122.538 120.300 0.097 0.000 2.328 178 Y HA 0.559 5.109 4.550 0.001 0.000 0.337 178 Y C 0.898 176.951 175.900 0.254 0.000 1.008 178 Y CA -1.074 57.175 58.100 0.249 0.000 1.129 178 Y CB 1.105 39.715 38.460 0.250 0.000 1.185 178 Y HN 0.306 nan 8.280 nan 0.000 0.476 179 R N 1.795 122.577 120.500 0.471 0.000 2.388 179 R HA 0.372 4.713 4.340 0.000 0.000 0.314 179 R C -0.451 176.036 176.300 0.310 0.000 0.959 179 R CA -0.650 55.660 56.100 0.350 0.000 0.851 179 R CB 1.872 32.309 30.300 0.229 0.000 1.168 179 R HN 0.629 nan 8.270 nan 0.000 0.472 180 S N 1.416 117.222 115.700 0.177 0.000 2.572 180 S HA 0.048 4.518 4.470 0.000 0.000 0.279 180 S C 0.890 175.494 174.600 0.007 0.000 1.341 180 S CA -0.101 58.044 58.200 -0.091 0.000 1.043 180 S CB 0.671 63.590 63.200 -0.469 0.000 0.887 180 S HN 0.573 nan 8.310 nan 0.000 0.516 181 K N 1.691 122.084 120.400 -0.011 0.000 2.426 181 K HA 0.137 4.458 4.320 0.000 0.000 0.193 181 K C 0.318 176.904 176.600 -0.024 0.000 1.028 181 K CA 0.332 56.619 56.287 0.000 0.000 1.047 181 K CB 0.176 32.679 32.500 0.006 0.000 0.821 181 K HN 0.449 nan 8.250 nan 0.000 0.513 182 K N 1.762 122.122 120.400 -0.066 0.000 2.185 182 K HA 0.167 4.487 4.320 0.000 0.000 0.271 182 K C -2.530 174.045 176.600 -0.041 0.000 1.013 182 K CA -1.899 54.350 56.287 -0.063 0.000 0.943 182 K CB 0.635 33.072 32.500 -0.106 0.000 0.998 182 K HN -0.184 nan 8.250 nan 0.000 0.468 183 P HA 0.025 nan 4.420 nan 0.000 0.274 183 P C -0.122 177.176 177.300 -0.003 0.000 1.231 183 P CA -0.046 63.052 63.100 -0.004 0.000 0.790 183 P CB 0.816 32.516 31.700 -0.001 0.000 0.951 184 A N 2.205 125.037 122.820 0.020 0.000 1.986 184 A HA -0.213 4.107 4.320 0.000 0.000 0.220 184 A C 2.066 179.660 177.584 0.017 0.000 1.171 184 A CA 2.345 54.402 52.037 0.034 0.000 0.640 184 A CB -1.756 17.271 19.000 0.045 0.000 0.811 184 A HN 0.634 nan 8.150 nan 0.000 0.451 185 S N -0.487 115.218 115.700 0.009 0.000 2.447 185 S HA 0.180 4.650 4.470 0.000 0.000 0.233 185 S C 1.616 176.213 174.600 -0.005 0.000 1.006 185 S CA 0.988 59.190 58.200 0.004 0.000 0.957 185 S CB -0.358 62.845 63.200 0.004 0.000 0.773 185 S HN 0.944 nan 8.310 nan 0.000 0.507 186 A N 0.145 122.957 122.820 -0.014 0.000 2.308 186 A HA 0.582 4.902 4.320 0.000 0.000 0.217 186 A C 0.205 177.764 177.584 -0.041 0.000 1.216 186 A CA -0.175 51.846 52.037 -0.026 0.000 0.864 186 A CB -0.060 18.922 19.000 -0.030 0.000 0.902 186 A HN 0.402 nan 8.150 nan 0.000 0.499 187 L N -0.755 120.447 121.223 -0.035 0.000 2.342 187 L HA 0.462 4.803 4.340 0.000 0.000 0.271 187 L C -0.036 176.822 176.870 -0.019 0.000 1.008 187 L CA -0.681 54.130 54.840 -0.047 0.000 0.818 187 L CB 1.741 43.773 42.059 -0.046 0.000 1.296 187 L HN 0.141 nan 8.230 nan 0.000 0.427 188 K N 2.593 122.974 120.400 -0.031 0.000 2.266 188 K HA 0.383 4.703 4.320 0.000 0.000 0.274 188 K C -0.361 176.237 176.600 -0.002 0.000 1.090 188 K CA -0.503 55.774 56.287 -0.017 0.000 0.925 188 K CB 0.594 33.075 32.500 -0.033 0.000 1.225 188 K HN 0.526 nan 8.250 nan 0.000 0.458 189 M N 7.336 126.950 119.600 0.024 0.000 2.217 189 M HA 0.223 4.703 4.480 0.000 0.000 0.352 189 M C -2.196 174.111 176.300 0.011 0.000 1.376 189 M CA -1.818 53.499 55.300 0.028 0.000 1.107 189 M CB 0.552 33.166 32.600 0.023 0.000 1.723 189 M HN 0.387 nan 8.290 nan 0.000 0.461 190 P HA 0.111 nan 4.420 nan 0.000 0.274 190 P C -0.905 176.460 177.300 0.109 0.000 1.231 190 P CA -0.091 63.020 63.100 0.018 0.000 0.790 190 P CB 0.448 32.142 31.700 -0.011 0.000 0.951 191 E N 0.884 121.183 120.200 0.165 0.000 2.391 191 E HA 0.069 4.420 4.350 0.000 0.000 0.255 191 E C 0.039 176.849 176.600 0.350 0.000 1.187 191 E CA -0.503 56.046 56.400 0.247 0.000 0.941 191 E CB 0.246 30.113 29.700 0.278 0.000 1.010 191 E HN 0.415 nan 8.360 nan 0.000 0.458 192 F N 3.204 123.251 119.950 0.162 0.000 2.604 192 F HA -0.117 4.410 4.527 0.000 0.000 0.393 192 F C 0.756 176.622 175.800 0.109 0.000 1.043 192 F CA 0.886 58.926 58.000 0.068 0.000 1.227 192 F CB 0.146 39.113 39.000 -0.055 0.000 1.016 192 F HN 0.361 nan 8.300 nan 0.000 0.556 193 H N 3.924 122.629 119.070 -0.610 0.000 2.933 193 H HA 0.423 4.980 4.556 0.001 0.000 0.310 193 H C -1.873 172.937 175.328 -0.863 0.000 1.351 193 H CA -1.249 54.490 56.048 -0.515 0.000 1.137 193 H CB 0.671 30.250 29.762 -0.306 0.000 1.853 193 H HN 0.444 nan 8.280 nan 0.000 0.539 194 F N 0.002 119.883 119.950 -0.115 0.000 2.492 194 F HA 0.462 4.989 4.527 0.000 0.000 0.327 194 F C 0.254 175.987 175.800 -0.111 0.000 1.079 194 F CA -0.707 57.201 58.000 -0.153 0.000 0.967 194 F CB 2.099 41.077 39.000 -0.037 0.000 1.169 194 F HN 0.402 nan 8.300 nan 0.000 0.472 195 E N 1.633 121.858 120.200 0.041 0.000 2.185 195 E HA 0.215 4.565 4.350 0.000 0.000 0.261 195 E C -1.539 175.038 176.600 -0.038 0.000 0.879 195 E CA -0.846 55.517 56.400 -0.061 0.000 0.756 195 E CB 1.484 31.159 29.700 -0.043 0.000 1.152 195 E HN 0.456 nan 8.360 nan 0.000 0.416 196 D N 2.302 122.615 120.400 -0.146 0.000 2.264 196 D HA 0.246 4.886 4.640 0.000 0.000 0.250 196 D C -0.368 175.767 176.300 -0.274 0.000 1.113 196 D CA 0.211 54.141 54.000 -0.116 0.000 0.871 196 D CB 0.813 41.555 40.800 -0.098 0.000 1.167 196 D HN 0.378 nan 8.370 nan 0.000 0.447 197 H N 1.465 120.481 119.070 -0.090 0.000 2.679 197 H HA 0.417 4.973 4.556 0.000 0.000 0.360 197 H C -0.430 174.846 175.328 -0.086 0.000 1.105 197 H CA -0.603 55.377 56.048 -0.113 0.000 1.196 197 H CB 2.642 32.315 29.762 -0.149 0.000 1.636 197 H HN 0.218 nan 8.280 nan 0.000 0.531 198 R N 3.567 124.073 120.500 0.010 0.000 2.502 198 R HA 0.447 4.788 4.340 0.000 0.000 0.300 198 R C -1.365 174.915 176.300 -0.033 0.000 0.984 198 R CA -0.578 55.532 56.100 0.017 0.000 0.882 198 R CB 0.993 31.315 30.300 0.037 0.000 1.180 198 R HN 0.530 nan 8.270 nan 0.000 0.444 199 I N 3.638 124.233 120.570 0.042 0.000 2.378 199 I HA 0.326 4.496 4.170 0.000 0.000 0.291 199 I C -0.393 175.821 176.117 0.162 0.000 0.992 199 I CA -0.562 60.772 61.300 0.057 0.000 1.154 199 I CB 2.018 40.054 38.000 0.060 0.000 1.315 199 I HN 0.498 nan 8.210 nan 0.000 0.448 200 E N 5.557 125.867 120.200 0.183 0.000 2.234 200 E HA 0.605 4.955 4.350 0.000 0.000 0.266 200 E C -1.386 175.334 176.600 0.200 0.000 0.877 200 E CA -0.737 55.795 56.400 0.221 0.000 0.758 200 E CB 3.352 33.226 29.700 0.289 0.000 1.170 200 E HN 0.213 nan 8.360 nan 0.000 0.415 201 V N 3.034 123.049 119.914 0.168 0.000 2.604 201 V HA 0.351 4.471 4.120 0.000 0.000 0.305 201 V C -0.708 175.479 176.094 0.155 0.000 1.043 201 V CA -0.876 61.523 62.300 0.165 0.000 0.888 201 V CB 1.906 33.818 31.823 0.148 0.000 0.995 201 V HN 0.567 nan 8.190 nan 0.000 0.429 202 K N 3.078 123.579 120.400 0.169 0.000 2.323 202 K HA 0.501 4.821 4.320 0.000 0.000 0.259 202 K C -0.580 176.123 176.600 0.172 0.000 0.947 202 K CA -0.580 55.787 56.287 0.133 0.000 0.819 202 K CB 2.475 35.026 32.500 0.085 0.000 1.109 202 K HN 0.678 nan 8.250 nan 0.000 0.429 203 E N 3.491 123.769 120.200 0.130 0.000 1.996 203 E HA 0.039 4.389 4.350 0.000 0.000 0.280 203 E C 0.393 176.937 176.600 -0.094 0.000 1.092 203 E CA -0.282 56.115 56.400 -0.005 0.000 0.862 203 E CB 0.581 30.301 29.700 0.034 0.000 1.066 203 E HN 0.431 nan 8.360 nan 0.000 0.396 204 V N 3.974 123.809 119.914 -0.130 0.000 2.270 204 V HA -0.151 3.969 4.120 0.000 0.000 0.245 204 V C 1.006 177.041 176.094 -0.098 0.000 1.043 204 V CA 1.378 63.629 62.300 -0.082 0.000 1.014 204 V CB -0.224 31.570 31.823 -0.048 0.000 0.645 204 V HN 0.684 nan 8.190 nan 0.000 0.447 205 Q N 0.181 119.899 119.800 -0.137 0.000 2.337 205 Q HA 0.255 4.595 4.340 0.000 0.000 0.270 205 Q C -0.389 175.497 176.000 -0.189 0.000 1.043 205 Q CA -0.705 55.041 55.803 -0.096 0.000 0.794 205 Q CB 1.592 30.351 28.738 0.036 0.000 1.281 205 Q HN 0.349 nan 8.270 nan 0.000 0.446 206 K N 2.201 122.532 120.400 -0.115 0.000 2.401 206 K HA -0.138 4.183 4.320 0.000 0.000 0.267 206 K C 0.538 177.087 176.600 -0.085 0.000 1.140 206 K CA 1.538 57.772 56.287 -0.088 0.000 1.199 206 K CB -0.625 31.853 32.500 -0.037 0.000 0.822 206 K HN 0.927 nan 8.250 nan 0.000 0.488 207 G N 3.687 112.449 108.800 -0.062 0.000 2.187 207 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 207 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 207 G C 0.498 175.417 174.900 0.031 0.000 1.000 207 G CA 1.131 46.279 45.100 0.080 0.000 0.718 207 G HN 0.773 nan 8.290 nan 0.000 0.519 208 K N -1.924 118.379 120.400 -0.162 0.000 2.703 208 K HA 0.236 4.556 4.320 0.000 0.000 0.196 208 K C 0.353 176.710 176.600 -0.406 0.000 1.457 208 K CA 0.110 56.269 56.287 -0.213 0.000 1.115 208 K CB 0.765 33.157 32.500 -0.180 0.000 1.661 208 K HN 0.475 nan 8.250 nan 0.000 0.552 209 H N -0.620 118.268 119.070 -0.304 0.000 2.529 209 H HA 0.430 4.986 4.556 0.000 0.000 0.348 209 H C -1.540 173.508 175.328 -0.466 0.000 1.079 209 H CA -0.596 55.317 56.048 -0.224 0.000 1.198 209 H CB 1.231 30.915 29.762 -0.129 0.000 1.521 209 H HN -0.054 nan 8.280 nan 0.000 0.514 210 Y N 0.320 120.703 120.300 0.139 0.000 2.553 210 Y HA 0.349 4.899 4.550 0.001 0.000 0.347 210 Y C -0.235 175.723 175.900 0.096 0.000 1.019 210 Y CA -0.989 57.169 58.100 0.097 0.000 1.032 210 Y CB 2.013 40.517 38.460 0.073 0.000 1.284 210 Y HN 0.528 nan 8.280 nan 0.000 0.466 211 E N 1.596 121.941 120.200 0.241 0.000 2.199 211 E HA 0.405 4.756 4.350 0.000 0.000 0.269 211 E C -1.450 175.257 176.600 0.179 0.000 0.899 211 E CA -1.074 55.428 56.400 0.171 0.000 0.772 211 E CB 2.691 32.459 29.700 0.114 0.000 1.155 211 E HN 0.475 nan 8.360 nan 0.000 0.408 212 Q N 2.692 122.586 119.800 0.157 0.000 2.304 212 Q HA 0.286 4.626 4.340 0.000 0.000 0.270 212 Q C -1.978 174.123 176.000 0.168 0.000 1.035 212 Q CA -0.802 55.093 55.803 0.154 0.000 0.781 212 Q CB 1.508 30.318 28.738 0.121 0.000 1.261 212 Q HN 0.609 nan 8.270 nan 0.000 0.444 213 Y N 2.330 122.661 120.300 0.051 0.000 2.409 213 Y HA 0.573 5.123 4.550 0.001 0.000 0.339 213 Y C -1.331 174.591 175.900 0.037 0.000 1.033 213 Y CA -0.580 57.538 58.100 0.030 0.000 1.094 213 Y CB 1.741 40.218 38.460 0.028 0.000 1.210 213 Y HN 0.704 nan 8.280 nan 0.000 0.456 214 E N 3.994 123.752 120.200 -0.736 0.000 2.308 214 E HA 0.755 5.105 4.350 0.000 0.000 0.275 214 E C -1.908 174.221 176.600 -0.784 0.000 0.890 214 E CA -1.058 54.930 56.400 -0.687 0.000 0.754 214 E CB 1.722 31.279 29.700 -0.238 0.000 1.207 214 E HN 0.877 nan 8.360 nan 0.000 0.426 215 A N 2.199 124.667 122.820 -0.586 0.000 2.350 215 A HA 0.910 5.230 4.320 0.000 0.000 0.324 215 A C -1.256 176.193 177.584 -0.224 0.000 1.118 215 A CA -0.159 51.706 52.037 -0.285 0.000 0.783 215 A CB 1.707 20.628 19.000 -0.131 0.000 1.236 215 A HN 0.578 nan 8.150 nan 0.000 0.457 216 A N 1.348 124.035 122.820 -0.222 0.000 2.459 216 A HA 0.674 4.994 4.320 0.000 0.000 0.296 216 A C -1.264 176.136 177.584 -0.307 0.000 1.039 216 A CA -0.391 51.405 52.037 -0.402 0.000 0.698 216 A CB 1.350 20.014 19.000 -0.559 0.000 1.261 216 A HN 1.375 nan 8.150 nan 0.000 0.405 217 V N 1.064 120.779 119.914 -0.332 0.000 2.656 217 V HA 0.796 4.916 4.120 0.000 0.000 0.307 217 V C 0.363 176.259 176.094 -0.329 0.000 1.051 217 V CA -0.385 61.754 62.300 -0.269 0.000 0.893 217 V CB 1.721 33.447 31.823 -0.162 0.000 0.999 217 V HN 1.423 nan 8.190 nan 0.000 0.426 218 A N 5.409 127.958 122.820 -0.451 0.000 2.292 218 A HA 0.965 5.286 4.320 0.000 0.000 0.319 218 A C -0.064 177.337 177.584 -0.306 0.000 1.206 218 A CA -0.597 51.166 52.037 -0.458 0.000 0.835 218 A CB 0.784 19.158 19.000 -1.044 0.000 1.164 218 A HN 1.045 nan 8.150 nan 0.000 0.505 219 R N 0.941 121.352 120.500 -0.149 0.000 2.752 219 R HA 0.675 5.015 4.340 0.000 0.000 0.271 219 R C -1.615 174.688 176.300 0.005 0.000 1.026 219 R CA -0.829 55.202 56.100 -0.115 0.000 0.901 219 R CB 0.600 30.894 30.300 -0.011 0.000 1.243 219 R HN 0.448 nan 8.270 nan 0.000 0.463 223 A N 0.902 123.730 122.820 0.014 0.000 1.902 223 A HA 0.350 4.670 4.320 0.000 0.000 0.217 223 A C 1.315 178.899 177.584 -0.001 0.000 1.181 223 A CA 1.759 53.793 52.037 -0.006 0.000 0.623 223 A CB -0.122 18.857 19.000 -0.035 0.000 0.818 223 A HN 0.256 nan 8.150 nan 0.000 0.443 224 A N 1.241 124.062 122.820 0.002 0.000 2.399 224 A HA 0.593 4.913 4.320 0.000 0.000 0.327 224 A C -2.305 175.297 177.584 0.030 0.000 1.367 224 A CA -1.410 50.633 52.037 0.009 0.000 0.842 224 A CB -0.025 18.976 19.000 0.000 0.000 1.142 224 A HN 0.324 nan 8.150 nan 0.000 0.495 225 P HA 0.270 nan 4.420 nan 0.000 0.274 225 P C 0.153 177.467 177.300 0.022 0.000 1.231 225 P CA -0.101 63.017 63.100 0.030 0.000 0.790 225 P CB 1.161 32.872 31.700 0.018 0.000 0.951 226 S N 0.299 116.009 115.700 0.017 0.000 2.610 226 S HA 0.185 4.655 4.470 0.000 0.000 0.273 226 S C 0.838 175.414 174.600 -0.041 0.000 1.274 226 S CA -0.544 57.654 58.200 -0.004 0.000 1.023 226 S CB 0.403 63.597 63.200 -0.010 0.000 0.962 226 S HN 0.371 nan 8.310 nan 0.000 0.523 227 K N 2.520 122.886 120.400 -0.056 0.000 2.353 227 K HA 0.312 4.633 4.320 0.000 0.000 0.195 227 K C 0.447 176.973 176.600 -0.122 0.000 1.031 227 K CA 0.231 56.476 56.287 -0.070 0.000 1.079 227 K CB 0.112 32.583 32.500 -0.047 0.000 0.857 227 K HN 0.547 nan 8.250 nan 0.000 0.535 228 L N -0.229 120.869 121.223 -0.207 0.000 2.910 228 L HA 0.255 4.595 4.340 0.000 0.000 0.252 228 L C 0.651 177.217 176.870 -0.507 0.000 1.195 228 L CA -0.158 54.467 54.840 -0.359 0.000 1.003 228 L CB 0.946 42.734 42.059 -0.451 0.000 1.328 228 L HN 0.234 nan 8.230 nan 0.000 0.540 229 G N -0.056 108.550 108.800 -0.324 0.000 2.179 229 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 229 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 229 G C 0.057 174.793 174.900 -0.273 0.000 1.010 229 G CA 0.129 45.073 45.100 -0.260 0.000 0.736 229 G HN 0.543 nan 8.290 nan 0.000 0.513 230 H N -0.366 118.617 119.070 -0.145 0.000 2.505 230 H HA 0.496 5.052 4.556 0.000 0.000 0.355 230 H C 1.119 176.325 175.328 -0.204 0.000 1.179 230 H CA -0.984 54.956 56.048 -0.180 0.000 1.343 230 H CB 0.763 30.468 29.762 -0.094 0.000 1.501 230 H HN 0.322 nan 8.280 nan 0.000 0.569 231 H N 0.000 119.040 119.070 -0.050 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 55.879 56.048 -0.282 0.000 1.023 231 H CB 0.000 29.220 29.762 -0.903 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496