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_A 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 0.000 174.689 174.600 0.149 0.000 1.055 66 S CA 0.000 58.233 58.200 0.056 0.000 1.107 66 S CB 0.000 63.358 63.200 0.263 0.000 0.593 67 K N 0.793 121.180 120.400 -0.021 0.000 2.525 67 K HA 0.097 4.416 4.320 -0.003 0.000 0.192 67 K C 1.418 177.840 176.600 -0.297 0.000 1.029 67 K CA 0.574 56.582 56.287 -0.465 0.000 1.029 67 K CB -0.321 31.307 32.500 -1.453 0.000 0.814 67 K HN 0.538 nan 8.250 nan 0.000 0.503 68 T N 0.469 115.081 114.554 0.098 0.000 2.995 68 T HA 0.013 4.361 4.350 -0.003 0.000 0.269 68 T C 0.369 174.917 174.700 -0.252 0.000 1.091 68 T CA 0.614 62.724 62.100 0.016 0.000 1.128 68 T CB -0.130 68.746 68.868 0.013 0.000 0.891 68 T HN 0.055 nan 8.240 nan 0.000 0.492 69 F N 1.951 121.966 119.950 0.109 0.000 2.395 69 F HA 0.513 5.063 4.527 0.038 0.000 0.347 69 F C -0.071 175.734 175.800 0.008 0.000 1.157 69 F CA -0.908 57.133 58.000 0.068 0.000 1.272 69 F CB -0.218 38.815 39.000 0.055 0.000 1.607 69 F HN -0.041 nan 8.300 nan 0.000 0.571 70 I N 1.661 122.306 120.570 0.125 0.000 2.569 70 I HA 0.259 4.427 4.170 -0.003 0.000 0.290 70 I C -0.402 175.742 176.117 0.045 0.000 1.088 70 I CA -1.079 60.227 61.300 0.010 0.000 1.047 70 I CB 2.432 40.374 38.000 -0.096 0.000 1.237 70 I HN 0.168 nan 8.210 nan 0.000 0.421 71 K N 5.935 126.304 120.400 -0.053 0.000 2.284 71 K HA 0.310 4.629 4.320 -0.003 0.000 0.287 71 K C -1.534 174.996 176.600 -0.118 0.000 1.081 71 K CA -0.256 56.022 56.287 -0.016 0.000 0.910 71 K CB 0.419 32.906 32.500 -0.022 0.000 1.088 71 K HN 0.415 nan 8.250 nan 0.000 0.478 72 Y N 3.091 123.358 120.300 -0.055 0.000 2.313 72 Y HA 0.186 4.739 4.550 0.006 0.000 0.332 72 Y C 0.505 176.348 175.900 -0.094 0.000 1.071 72 Y CA -0.421 57.619 58.100 -0.100 0.000 1.169 72 Y CB 1.418 39.807 38.460 -0.117 0.000 1.192 72 Y HN 0.348 nan 8.280 nan 0.000 0.487 73 V N -0.946 118.955 119.914 -0.022 0.000 3.103 73 V HA 0.653 4.771 4.120 -0.003 0.000 0.318 73 V C 0.344 176.409 176.094 -0.049 0.000 1.114 73 V CA -0.998 61.289 62.300 -0.022 0.000 1.020 73 V CB 1.614 33.421 31.823 -0.027 0.000 1.085 73 V HN 0.809 nan 8.190 nan 0.000 0.446 74 S N 0.749 116.456 115.700 0.011 0.000 3.561 74 S HA -0.123 4.345 4.470 -0.003 0.000 0.318 74 S C 1.292 175.936 174.600 0.074 0.000 1.181 74 S CA 1.532 59.774 58.200 0.071 0.000 0.916 74 S CB -1.699 61.591 63.200 0.151 0.000 0.966 74 S HN 2.849 nan 8.310 nan 0.000 0.550 75 G N 0.118 108.935 108.800 0.028 0.000 2.221 75 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.265 75 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.265 75 G C -0.060 174.828 174.900 -0.021 0.000 1.041 75 G CA 0.312 45.423 45.100 0.019 0.000 0.807 75 G HN 0.796 nan 8.290 nan 0.000 0.502 76 I N 2.068 122.584 120.570 -0.091 0.000 2.416 76 I HA 0.250 4.418 4.170 -0.003 0.000 0.288 76 I C -1.240 174.749 176.117 -0.213 0.000 1.051 76 I CA -2.145 59.048 61.300 -0.179 0.000 1.375 76 I CB 0.960 38.757 38.000 -0.339 0.000 1.407 76 I HN -0.031 nan 8.210 nan 0.000 0.516 77 P HA -0.003 nan 4.420 nan 0.000 0.269 77 P C -0.843 176.131 177.300 -0.544 0.000 1.209 77 P CA -0.149 62.776 63.100 -0.291 0.000 0.776 77 P CB 0.753 32.354 31.700 -0.166 0.000 0.876 78 D N 1.783 121.798 120.400 -0.640 0.000 2.485 78 D HA 0.023 4.661 4.640 -0.003 0.000 0.221 78 D C 0.784 176.814 176.300 -0.450 0.000 1.112 78 D CA -0.618 52.844 54.000 -0.895 0.000 0.911 78 D CB -0.077 40.265 40.800 -0.763 0.000 1.019 78 D HN 0.262 nan 8.370 nan 0.000 0.516 79 Y N 3.777 123.712 120.300 -0.607 0.000 2.193 79 Y HA -0.248 4.308 4.550 0.009 0.000 0.285 79 Y C 1.020 176.489 175.900 -0.717 0.000 1.166 79 Y CA 1.774 59.468 58.100 -0.675 0.000 1.181 79 Y CB -0.122 37.801 38.460 -0.894 0.000 0.976 79 Y HN 0.338 nan 8.280 nan 0.000 0.520 80 F N -0.270 119.456 119.950 -0.373 0.000 2.179 80 F HA -0.002 4.513 4.527 -0.020 0.000 0.292 80 F C 2.271 177.908 175.800 -0.270 0.000 1.089 80 F CA 1.256 58.910 58.000 -0.576 0.000 1.295 80 F CB -0.673 37.986 39.000 -0.569 0.000 1.041 80 F HN -0.226 nan 8.300 nan 0.000 0.487 81 K N 0.223 120.677 120.400 0.089 0.000 2.148 81 K HA -0.163 4.155 4.320 -0.003 0.000 0.204 81 K C 1.972 178.637 176.600 0.109 0.000 1.050 81 K CA 1.170 57.592 56.287 0.225 0.000 0.942 81 K CB -0.344 32.227 32.500 0.118 0.000 0.724 81 K HN 0.368 nan 8.250 nan 0.000 0.446 82 Q N 0.238 119.980 119.800 -0.097 0.000 2.234 82 Q HA -0.106 4.232 4.340 -0.003 0.000 0.206 82 Q C 1.826 177.727 176.000 -0.165 0.000 0.980 82 Q CA 1.222 56.946 55.803 -0.131 0.000 0.869 82 Q CB 0.026 28.641 28.738 -0.204 0.000 0.912 82 Q HN 0.175 nan 8.270 nan 0.000 0.436 83 S N 0.011 115.529 115.700 -0.302 0.000 2.515 83 S HA -0.004 4.464 4.470 -0.003 0.000 0.231 83 S C 0.119 174.531 174.600 -0.312 0.000 0.987 83 S CA 0.273 58.255 58.200 -0.363 0.000 0.936 83 S CB -0.018 62.926 63.200 -0.427 0.000 0.766 83 S HN 0.154 nan 8.310 nan 0.000 0.528 84 F N 2.150 122.117 119.950 0.028 0.000 2.389 84 F HA 0.283 4.798 4.527 -0.019 0.000 0.337 84 F C -1.080 174.720 175.800 -0.000 0.000 1.112 84 F CA -2.254 55.761 58.000 0.026 0.000 1.192 84 F CB 0.158 39.178 39.000 0.032 0.000 1.185 84 F HN -0.081 nan 8.300 nan 0.000 0.552 85 P HA -0.031 nan 4.420 nan 0.000 0.236 85 P C 0.544 177.964 177.300 0.200 0.000 1.177 85 P CA 0.917 64.162 63.100 0.241 0.000 0.773 85 P CB 0.236 32.008 31.700 0.121 0.000 0.878 86 E N 0.231 120.479 120.200 0.081 0.000 2.150 86 E HA 0.160 4.509 4.350 -0.003 0.000 0.193 86 E C 1.388 177.980 176.600 -0.014 0.000 0.985 86 E CA 1.078 57.493 56.400 0.025 0.000 0.814 86 E CB -0.677 29.017 29.700 -0.009 0.000 0.752 86 E HN 0.312 nan 8.360 nan 0.000 0.466 87 G N -0.180 108.539 108.800 -0.134 0.000 2.615 87 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.218 87 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.218 87 G C -0.466 174.343 174.900 -0.152 0.000 1.339 87 G CA -0.428 44.489 45.100 -0.304 0.000 0.884 87 G HN 0.360 nan 8.290 nan 0.000 0.559 88 F N -2.344 117.512 119.950 -0.157 0.000 2.745 88 F HA 0.905 5.417 4.527 -0.025 0.000 0.316 88 F C 0.035 175.850 175.800 0.025 0.000 1.155 88 F CA -0.276 57.691 58.000 -0.054 0.000 0.937 88 F CB 1.362 40.351 39.000 -0.018 0.000 1.361 88 F HN 1.318 nan 8.300 nan 0.000 0.472 89 T N -1.287 113.460 114.554 0.321 0.000 2.916 89 T HA 0.742 5.091 4.350 -0.003 0.000 0.292 89 T C -1.436 173.496 174.700 0.385 0.000 1.064 89 T CA -0.622 61.548 62.100 0.117 0.000 1.011 89 T CB 2.230 71.105 68.868 0.013 0.000 1.152 89 T HN 1.251 nan 8.240 nan 0.000 0.510 90 W N 0.954 122.299 121.300 0.076 0.000 3.031 90 W HA 0.756 5.410 4.660 -0.010 0.000 0.337 90 W C -1.377 175.088 176.519 -0.090 0.000 1.187 90 W CA -1.060 56.310 57.345 0.043 0.000 1.166 90 W CB 1.247 30.784 29.460 0.129 0.000 1.437 90 W HN 1.037 nan 8.180 nan 0.000 0.551 91 E N 2.052 122.463 120.200 0.351 0.000 2.331 91 E HA 0.728 5.076 4.350 -0.003 0.000 0.275 91 E C -1.681 175.079 176.600 0.268 0.000 0.895 91 E CA -1.117 55.448 56.400 0.276 0.000 0.753 91 E CB 3.447 33.267 29.700 0.200 0.000 1.216 91 E HN 0.571 nan 8.360 nan 0.000 0.434 92 R N 1.373 122.047 120.500 0.290 0.000 2.604 92 R HA 0.392 4.731 4.340 -0.003 0.000 0.270 92 R C -1.602 174.805 176.300 0.178 0.000 1.052 92 R CA -0.411 55.800 56.100 0.186 0.000 0.902 92 R CB 2.666 33.059 30.300 0.155 0.000 1.233 92 R HN 0.665 nan 8.270 nan 0.000 0.455 93 T N 2.333 116.978 114.554 0.151 0.000 2.809 93 T HA 0.328 4.677 4.350 -0.003 0.000 0.284 93 T C -0.833 173.999 174.700 0.220 0.000 0.992 93 T CA -0.355 61.853 62.100 0.180 0.000 0.957 93 T CB 1.669 70.613 68.868 0.126 0.000 0.942 93 T HN 0.434 nan 8.240 nan 0.000 0.439 94 T N 3.439 118.119 114.554 0.209 0.000 2.749 94 T HA 0.507 4.856 4.350 -0.003 0.000 0.287 94 T C 0.436 175.213 174.700 0.128 0.000 0.970 94 T CA -0.701 61.469 62.100 0.117 0.000 0.980 94 T CB 0.696 69.598 68.868 0.056 0.000 0.924 94 T HN 0.702 nan 8.240 nan 0.000 0.456 95 T N 1.743 116.307 114.554 0.017 0.000 2.758 95 T HA 0.569 4.917 4.350 -0.003 0.000 0.285 95 T C -0.625 173.933 174.700 -0.236 0.000 0.981 95 T CA -0.710 61.299 62.100 -0.151 0.000 0.965 95 T CB 0.190 69.027 68.868 -0.051 0.000 0.927 95 T HN 0.412 nan 8.240 nan 0.000 0.448 96 Y N 1.776 121.904 120.300 -0.286 0.000 2.320 96 Y HA 0.264 4.812 4.550 -0.003 0.000 0.324 96 Y C 1.896 177.704 175.900 -0.154 0.000 1.190 96 Y CA -0.912 57.114 58.100 -0.122 0.000 1.215 96 Y CB 1.482 39.914 38.460 -0.047 0.000 1.221 96 Y HN 0.844 nan 8.280 nan 0.000 0.486 97 E N -0.324 119.919 120.200 0.073 0.000 2.338 97 E HA -0.194 4.155 4.350 -0.003 0.000 0.197 97 E C 0.326 176.940 176.600 0.023 0.000 1.007 97 E CA 1.490 57.907 56.400 0.028 0.000 0.849 97 E CB -0.093 29.634 29.700 0.045 0.000 0.774 97 E HN 0.730 nan 8.360 nan 0.000 0.506 98 D N -0.517 119.914 120.400 0.050 0.000 2.342 98 D HA 0.134 4.772 4.640 -0.003 0.000 0.221 98 D C 1.248 177.529 176.300 -0.032 0.000 1.101 98 D CA 0.333 54.347 54.000 0.023 0.000 0.837 98 D CB 0.616 41.448 40.800 0.053 0.000 0.938 98 D HN 0.331 nan 8.370 nan 0.000 0.508 99 G N -0.824 107.908 108.800 -0.112 0.000 2.218 99 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.216 99 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.216 99 G C 0.671 175.340 174.900 -0.385 0.000 0.994 99 G CA -0.178 44.807 45.100 -0.192 0.000 0.637 99 G HN 0.736 nan 8.290 nan 0.000 0.505 100 G N -0.133 108.373 108.800 -0.492 0.000 2.527 100 G HA2 0.542 4.500 3.960 -0.003 0.000 0.248 100 G HA3 0.542 4.500 3.960 -0.003 0.000 0.248 100 G C -0.603 173.760 174.900 -0.896 0.000 1.231 100 G CA -0.201 44.271 45.100 -1.047 0.000 0.838 100 G HN 0.373 nan 8.290 nan 0.000 0.570 101 F N 0.540 120.118 119.950 -0.620 0.000 2.540 101 F HA 0.465 4.990 4.527 -0.004 0.000 0.317 101 F C -0.192 175.631 175.800 0.039 0.000 1.104 101 F CA -1.030 56.895 58.000 -0.126 0.000 0.913 101 F CB 2.473 41.428 39.000 -0.075 0.000 1.170 101 F HN 0.174 nan 8.300 nan 0.000 0.450 102 L N 3.343 124.836 121.223 0.451 0.000 2.406 102 L HA 0.541 4.880 4.340 -0.003 0.000 0.270 102 L C -1.072 175.992 176.870 0.323 0.000 0.982 102 L CA 0.031 55.140 54.840 0.449 0.000 0.843 102 L CB 1.332 43.739 42.059 0.580 0.000 1.225 102 L HN 0.622 nan 8.230 nan 0.000 0.412 103 T N 3.874 118.579 114.554 0.253 0.000 2.824 103 T HA 0.852 5.201 4.350 -0.003 0.000 0.280 103 T C -0.243 174.568 174.700 0.185 0.000 0.995 103 T CA -0.403 61.815 62.100 0.197 0.000 1.009 103 T CB 1.818 70.765 68.868 0.132 0.000 0.955 103 T HN 0.752 nan 8.240 nan 0.000 0.452 104 A N 2.364 125.308 122.820 0.206 0.000 2.515 104 A HA 0.714 5.033 4.320 -0.003 0.000 0.298 104 A C -1.357 176.276 177.584 0.082 0.000 1.059 104 A CA -0.733 51.402 52.037 0.163 0.000 0.698 104 A CB 1.449 20.614 19.000 0.274 0.000 1.289 104 A HN 0.903 nan 8.150 nan 0.000 0.404 105 H N 1.843 120.803 119.070 -0.183 0.000 2.600 105 H HA 0.545 5.101 4.556 -0.001 0.000 0.357 105 H C -1.570 173.421 175.328 -0.563 0.000 1.106 105 H CA -0.243 55.615 56.048 -0.317 0.000 1.193 105 H CB 1.792 31.456 29.762 -0.164 0.000 1.594 105 H HN 0.692 nan 8.280 nan 0.000 0.526 106 Q N 3.678 122.571 119.800 -1.511 0.000 2.356 106 Q HA 0.199 4.538 4.340 -0.003 0.000 0.270 106 Q C -1.608 173.774 176.000 -1.030 0.000 1.058 106 Q CA -0.688 54.325 55.803 -1.317 0.000 0.802 106 Q CB 2.310 29.803 28.738 -2.075 0.000 1.303 106 Q HN 0.797 nan 8.270 nan 0.000 0.444 107 D N 2.028 122.098 120.400 -0.550 0.000 2.391 107 D HA 0.383 5.021 4.640 -0.003 0.000 0.245 107 D C -1.206 174.953 176.300 -0.234 0.000 1.069 107 D CA -0.142 53.666 54.000 -0.320 0.000 0.831 107 D CB 1.526 42.250 40.800 -0.125 0.000 1.204 107 D HN 0.362 nan 8.370 nan 0.000 0.503 108 T N 2.233 116.590 114.554 -0.330 0.000 2.779 108 T HA 0.428 4.777 4.350 -0.003 0.000 0.280 108 T C -0.465 174.133 174.700 -0.171 0.000 0.987 108 T CA -0.412 61.520 62.100 -0.280 0.000 0.966 108 T CB 1.400 69.763 68.868 -0.842 0.000 0.933 108 T HN 0.168 nan 8.240 nan 0.000 0.442 109 S N 2.077 117.801 115.700 0.040 0.000 2.599 109 S HA 0.695 5.163 4.470 -0.003 0.000 0.294 109 S C -1.305 173.399 174.600 0.174 0.000 1.094 109 S CA -0.728 57.532 58.200 0.099 0.000 0.931 109 S CB 1.648 64.874 63.200 0.044 0.000 1.093 109 S HN 0.575 nan 8.310 nan 0.000 0.488 110 L N 2.595 123.934 121.223 0.194 0.000 2.280 110 L HA 0.625 4.963 4.340 -0.003 0.000 0.287 110 L C -1.219 175.664 176.870 0.023 0.000 1.023 110 L CA -0.136 54.738 54.840 0.056 0.000 0.819 110 L CB 1.028 43.083 42.059 -0.007 0.000 1.212 110 L HN 0.554 nan 8.230 nan 0.000 0.420 111 D N 4.316 124.707 120.400 -0.015 0.000 2.438 111 D HA 0.579 5.217 4.640 -0.003 0.000 0.257 111 D C 0.721 177.005 176.300 -0.027 0.000 1.148 111 D CA 0.879 54.871 54.000 -0.013 0.000 0.902 111 D CB 0.798 41.590 40.800 -0.013 0.000 1.062 111 D HN 0.870 nan 8.370 nan 0.000 0.518 112 G N 4.448 113.233 108.800 -0.024 0.000 2.595 112 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.297 112 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.297 112 G C 0.115 174.988 174.900 -0.045 0.000 1.181 112 G CA 0.660 45.743 45.100 -0.028 0.000 0.963 112 G HN 0.696 nan 8.290 nan 0.000 0.541 116 V N 2.305 122.127 119.914 -0.153 0.000 2.444 116 V HA 0.520 4.639 4.120 -0.003 0.000 0.294 116 V C -1.157 174.956 176.094 0.033 0.000 1.022 116 V CA -0.616 61.607 62.300 -0.129 0.000 0.850 116 V CB 1.556 33.357 31.823 -0.038 0.000 0.992 116 V HN 0.376 nan 8.190 nan 0.000 0.426 117 Y N 2.934 123.236 120.300 0.002 0.000 2.341 117 Y HA 0.682 5.224 4.550 -0.012 0.000 0.337 117 Y C 0.174 176.048 175.900 -0.042 0.000 1.014 117 Y CA -1.967 56.117 58.100 -0.026 0.000 1.111 117 Y CB 1.646 40.121 38.460 0.025 0.000 1.194 117 Y HN 0.511 nan 8.280 nan 0.000 0.462 118 K N 2.375 122.819 120.400 0.073 0.000 2.502 118 K HA 0.723 5.042 4.320 -0.003 0.000 0.254 118 K C -1.805 174.751 176.600 -0.073 0.000 0.947 118 K CA -0.437 55.855 56.287 0.007 0.000 0.834 118 K CB 1.164 33.661 32.500 -0.004 0.000 1.112 118 K HN 0.474 nan 8.250 nan 0.000 0.427 119 V N 3.612 123.499 119.914 -0.045 0.000 2.604 119 V HA 0.485 4.603 4.120 -0.003 0.000 0.305 119 V C -0.642 175.432 176.094 -0.034 0.000 1.043 119 V CA -0.999 61.242 62.300 -0.099 0.000 0.888 119 V CB 1.774 33.564 31.823 -0.055 0.000 0.995 119 V HN 0.652 nan 8.190 nan 0.000 0.429 120 K N 4.466 124.847 120.400 -0.032 0.000 2.270 120 K HA 0.765 5.084 4.320 -0.003 0.000 0.255 120 K C -1.364 175.255 176.600 0.032 0.000 0.936 120 K CA -0.558 55.738 56.287 0.016 0.000 0.809 120 K CB 2.522 35.041 32.500 0.033 0.000 1.131 120 K HN 0.537 nan 8.250 nan 0.000 0.427 121 I N 3.997 124.597 120.570 0.050 0.000 2.582 121 I HA 0.385 4.553 4.170 -0.003 0.000 0.292 121 I C -1.047 175.121 176.117 0.085 0.000 1.066 121 I CA -0.901 60.448 61.300 0.082 0.000 1.053 121 I CB 1.719 39.773 38.000 0.090 0.000 1.241 121 I HN 0.360 nan 8.210 nan 0.000 0.421 122 L N 5.411 126.699 121.223 0.108 0.000 2.404 122 L HA 0.642 4.980 4.340 -0.003 0.000 0.272 122 L C -0.062 176.909 176.870 0.168 0.000 0.980 122 L CA -0.449 54.456 54.840 0.109 0.000 0.836 122 L CB 1.979 44.081 42.059 0.072 0.000 1.238 122 L HN 0.676 nan 8.230 nan 0.000 0.408 123 G N 1.950 110.875 108.800 0.208 0.000 2.452 123 G HA2 0.693 4.651 3.960 -0.003 0.000 0.324 123 G HA3 0.693 4.651 3.960 -0.003 0.000 0.324 123 G C -1.188 173.896 174.900 0.307 0.000 1.214 123 G CA -0.406 44.907 45.100 0.355 0.000 0.947 123 G HN 0.700 nan 8.290 nan 0.000 0.478 124 N N -0.439 118.408 118.700 0.246 0.000 2.708 124 N HA 0.318 5.056 4.740 -0.003 0.000 0.257 124 N C 0.123 175.627 175.510 -0.009 0.000 1.373 124 N CA -0.929 52.206 53.050 0.143 0.000 0.843 124 N CB 1.021 39.559 38.487 0.085 0.000 1.503 124 N HN 0.342 nan 8.380 nan 0.000 0.504 125 N N -1.822 116.904 118.700 0.045 0.000 2.753 125 N HA -0.179 4.560 4.740 -0.003 0.000 0.251 125 N C -1.232 174.222 175.510 -0.093 0.000 1.097 125 N CA 0.688 53.742 53.050 0.006 0.000 0.786 125 N CB -1.188 37.352 38.487 0.089 0.000 1.137 125 N HN 0.485 nan 8.380 nan 0.000 0.566 126 F N 1.916 121.877 119.950 0.018 0.000 2.504 126 F HA 0.217 4.742 4.527 -0.004 0.000 0.369 126 F C -1.304 174.480 175.800 -0.027 0.000 1.082 126 F CA -1.338 56.634 58.000 -0.046 0.000 1.216 126 F CB 0.116 39.060 39.000 -0.093 0.000 1.108 126 F HN -0.129 nan 8.300 nan 0.000 0.554 127 P HA 0.078 nan 4.420 nan 0.000 0.267 127 P C 0.106 177.448 177.300 0.071 0.000 1.205 127 P CA 0.007 63.152 63.100 0.076 0.000 0.765 127 P CB 0.977 32.708 31.700 0.051 0.000 0.828 128 A N 3.359 126.209 122.820 0.051 0.000 2.024 128 A HA -0.207 4.111 4.320 -0.003 0.000 0.220 128 A C 1.356 178.951 177.584 0.019 0.000 1.164 128 A CA 2.058 54.116 52.037 0.034 0.000 0.643 128 A CB -1.116 17.900 19.000 0.028 0.000 0.806 128 A HN 0.687 nan 8.150 nan 0.000 0.451 129 D N -1.508 118.904 120.400 0.020 0.000 2.350 129 D HA 0.309 4.948 4.640 -0.003 0.000 0.213 129 D C 1.036 177.341 176.300 0.007 0.000 1.031 129 D CA 0.451 54.457 54.000 0.011 0.000 0.861 129 D CB -0.135 40.672 40.800 0.012 0.000 0.926 129 D HN 0.346 nan 8.370 nan 0.000 0.520 130 G N 1.162 109.971 108.800 0.015 0.000 2.537 130 G HA2 0.295 4.254 3.960 -0.003 0.000 0.273 130 G HA3 0.295 4.254 3.960 -0.003 0.000 0.273 130 G C -1.342 173.548 174.900 -0.017 0.000 1.189 130 G CA -1.274 43.833 45.100 0.012 0.000 0.881 130 G HN -0.116 nan 8.290 nan 0.000 0.535 131 P HA -0.100 nan 4.420 nan 0.000 0.219 131 P C 1.897 179.135 177.300 -0.103 0.000 1.146 131 P CA 0.507 63.569 63.100 -0.063 0.000 0.808 131 P CB 0.161 31.819 31.700 -0.070 0.000 0.779 132 V N 0.025 119.862 119.914 -0.127 0.000 2.244 132 V HA -0.204 3.914 4.120 -0.003 0.000 0.244 132 V C 2.636 178.609 176.094 -0.202 0.000 1.042 132 V CA 1.822 63.980 62.300 -0.237 0.000 1.006 132 V CB -1.063 30.499 31.823 -0.435 0.000 0.641 132 V HN 0.026 nan 8.190 nan 0.000 0.446 133 M N -0.631 118.889 119.600 -0.134 0.000 2.319 133 M HA -0.041 4.438 4.480 -0.003 0.000 0.265 133 M C 2.009 178.273 176.300 -0.060 0.000 1.068 133 M CA 1.229 56.476 55.300 -0.088 0.000 1.118 133 M CB -1.110 31.475 32.600 -0.025 0.000 1.395 133 M HN 0.331 nan 8.290 nan 0.000 0.435 134 Q N -0.023 119.746 119.800 -0.052 0.000 2.451 134 Q HA 0.024 4.362 4.340 -0.003 0.000 0.206 134 Q C 0.192 176.164 176.000 -0.047 0.000 0.947 134 Q CA 0.056 55.835 55.803 -0.040 0.000 0.937 134 Q CB -0.382 28.337 28.738 -0.031 0.000 1.025 134 Q HN 0.477 nan 8.270 nan 0.000 0.511 135 N N 1.173 119.833 118.700 -0.067 0.000 2.738 135 N HA -0.171 4.567 4.740 -0.003 0.000 0.249 135 N C -0.743 174.734 175.510 -0.055 0.000 1.047 135 N CA 0.661 53.673 53.050 -0.063 0.000 0.707 135 N CB -0.692 37.773 38.487 -0.037 0.000 0.937 135 N HN 0.320 nan 8.380 nan 0.000 0.545 136 K N -0.803 119.556 120.400 -0.070 0.000 2.758 136 K HA 0.340 4.659 4.320 -0.003 0.000 0.208 136 K C 0.135 176.681 176.600 -0.091 0.000 1.091 136 K CA -0.062 56.186 56.287 -0.065 0.000 1.059 136 K CB 0.810 33.278 32.500 -0.053 0.000 0.801 136 K HN 0.324 nan 8.250 nan 0.000 0.470 137 A N 0.108 122.857 122.820 -0.118 0.000 2.316 137 A HA 0.530 4.848 4.320 -0.003 0.000 0.284 137 A C 0.949 178.441 177.584 -0.154 0.000 1.115 137 A CA -0.218 51.717 52.037 -0.170 0.000 0.812 137 A CB 0.625 19.480 19.000 -0.240 0.000 1.064 137 A HN 0.376 nan 8.150 nan 0.000 0.489 138 G N 0.204 108.897 108.800 -0.179 0.000 3.690 138 G HA2 0.565 4.524 3.960 -0.003 0.000 0.283 138 G HA3 0.565 4.524 3.960 -0.003 0.000 0.283 138 G C 0.708 175.527 174.900 -0.135 0.000 1.057 138 G CA 0.665 45.686 45.100 -0.131 0.000 0.821 138 G HN 2.138 nan 8.290 nan 0.000 0.526 139 G N -0.962 107.697 108.800 -0.234 0.000 2.712 139 G HA2 -0.135 3.824 3.960 -0.003 0.000 0.683 139 G HA3 -0.135 3.824 3.960 -0.003 0.000 0.683 139 G C -0.610 174.120 174.900 -0.283 0.000 1.320 139 G CA -0.831 44.131 45.100 -0.230 0.000 0.847 139 G HN 0.331 nan 8.290 nan 0.000 0.553 140 W N 0.697 122.031 121.300 0.056 0.000 2.438 140 W HA 0.606 5.266 4.660 -0.000 0.000 0.324 140 W C 0.786 177.349 176.519 0.073 0.000 1.119 140 W CA -0.706 56.677 57.345 0.064 0.000 1.221 140 W CB 0.971 30.454 29.460 0.038 0.000 1.253 140 W HN 0.507 nan 8.180 nan 0.000 0.555 141 E N 2.362 122.775 120.200 0.356 0.000 2.408 141 E HA 0.127 4.476 4.350 -0.003 0.000 0.259 141 E C -1.947 174.770 176.600 0.195 0.000 1.110 141 E CA -1.487 55.053 56.400 0.234 0.000 0.929 141 E CB -0.346 29.462 29.700 0.181 0.000 0.971 141 E HN 0.012 nan 8.360 nan 0.000 0.438 142 P HA -0.010 nan 4.420 nan 0.000 0.269 142 P C -0.635 176.706 177.300 0.067 0.000 1.217 142 P CA 0.188 63.344 63.100 0.093 0.000 0.783 142 P CB 0.568 32.308 31.700 0.067 0.000 0.898 143 S N -0.228 115.505 115.700 0.056 0.000 2.618 143 S HA 0.702 5.170 4.470 -0.003 0.000 0.277 143 S C -0.894 173.741 174.600 0.059 0.000 1.138 143 S CA -0.808 57.412 58.200 0.034 0.000 0.844 143 S CB 0.724 63.909 63.200 -0.025 0.000 1.127 143 S HN 0.666 nan 8.310 nan 0.000 0.474 144 C N 0.081 119.408 119.300 0.045 0.000 2.340 144 C HA 0.846 5.304 4.460 -0.003 0.000 0.323 144 C C -0.370 174.669 174.990 0.081 0.000 1.260 144 C CA -0.557 58.501 59.018 0.067 0.000 1.464 144 C CB 0.004 27.772 27.740 0.047 0.000 2.156 144 C HN 1.055 nan 8.230 nan 0.000 0.476 145 E N 3.124 123.383 120.200 0.099 0.000 2.179 145 E HA 0.690 5.039 4.350 -0.003 0.000 0.275 145 E C -0.605 175.965 176.600 -0.050 0.000 0.945 145 E CA -0.694 55.723 56.400 0.027 0.000 0.792 145 E CB 1.293 31.030 29.700 0.062 0.000 1.125 145 E HN 0.859 nan 8.360 nan 0.000 0.397 146 I N 1.504 122.002 120.570 -0.120 0.000 2.385 146 I HA 0.476 4.644 4.170 -0.003 0.000 0.294 146 I C -1.261 174.579 176.117 -0.461 0.000 0.988 146 I CA -0.936 60.129 61.300 -0.392 0.000 1.265 146 I CB 0.869 38.730 38.000 -0.232 0.000 1.388 146 I HN 0.314 nan 8.210 nan 0.000 0.480 147 L N 7.187 127.934 121.223 -0.793 0.000 2.401 147 L HA 0.686 5.024 4.340 -0.003 0.000 0.266 147 L C -0.878 175.663 176.870 -0.549 0.000 0.991 147 L CA -0.418 54.028 54.840 -0.656 0.000 0.818 147 L CB 1.955 43.588 42.059 -0.711 0.000 1.321 147 L HN 0.749 nan 8.230 nan 0.000 0.413 148 Y N -1.132 118.960 120.300 -0.346 0.000 2.641 148 Y HA 0.474 5.023 4.550 -0.002 0.000 0.333 148 Y C -0.836 175.006 175.900 -0.097 0.000 1.174 148 Y CA -1.270 56.737 58.100 -0.154 0.000 1.057 148 Y CB 1.022 39.508 38.460 0.042 0.000 1.322 148 Y HN 0.588 nan 8.280 nan 0.000 0.457 149 E N 1.710 121.970 120.200 0.101 0.000 2.324 149 E HA 0.503 4.851 4.350 -0.003 0.000 0.271 149 E C -1.462 175.184 176.600 0.076 0.000 1.028 149 E CA -0.338 56.064 56.400 0.004 0.000 0.890 149 E CB 0.900 30.613 29.700 0.022 0.000 1.004 149 E HN 0.572 nan 8.360 nan 0.000 0.431 150 V N 4.761 124.662 119.914 -0.022 0.000 2.623 150 V HA 0.119 4.238 4.120 -0.003 0.000 0.304 150 V C -0.533 175.561 176.094 -0.001 0.000 1.054 150 V CA -0.831 61.481 62.300 0.020 0.000 0.882 150 V CB 1.899 33.719 31.823 -0.005 0.000 1.002 150 V HN 0.894 nan 8.190 nan 0.000 0.424 151 D N 3.465 123.877 120.400 0.021 0.000 2.837 151 D HA -0.201 4.438 4.640 -0.003 0.000 0.230 151 D C 1.337 177.646 176.300 0.016 0.000 1.152 151 D CA 1.823 55.834 54.000 0.018 0.000 0.736 151 D CB -1.173 39.636 40.800 0.017 0.000 1.084 151 D HN 1.606 nan 8.370 nan 0.000 0.429 152 G N -1.999 106.808 108.800 0.011 0.000 2.162 152 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.260 152 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.260 152 G C 0.507 175.414 174.900 0.012 0.000 0.976 152 G CA 1.376 46.485 45.100 0.015 0.000 0.655 152 G HN 1.280 nan 8.290 nan 0.000 0.533 153 V N -3.142 116.756 119.914 -0.026 0.000 3.182 153 V HA 0.932 5.051 4.120 -0.003 0.000 0.311 153 V C 0.092 176.041 176.094 -0.242 0.000 1.221 153 V CA -1.429 60.830 62.300 -0.068 0.000 1.060 153 V CB 1.968 33.808 31.823 0.028 0.000 1.164 153 V HN 0.733 nan 8.190 nan 0.000 0.466 154 L N 1.847 122.841 121.223 -0.382 0.000 2.287 154 L HA 0.727 5.065 4.340 -0.003 0.000 0.287 154 L C -0.257 176.518 176.870 -0.159 0.000 1.022 154 L CA -0.080 54.509 54.840 -0.420 0.000 0.814 154 L CB 0.791 42.358 42.059 -0.820 0.000 1.217 154 L HN 1.102 nan 8.230 nan 0.000 0.420 155 C N 4.098 123.226 119.300 -0.286 0.000 2.358 155 C HA 0.941 5.399 4.460 -0.003 0.000 0.342 155 C C 0.456 175.251 174.990 -0.325 0.000 1.234 155 C CA 0.015 58.830 59.018 -0.337 0.000 1.969 155 C CB 0.076 27.486 27.740 -0.550 0.000 2.346 155 C HN 1.001 nan 8.230 nan 0.000 0.525 156 G N 4.950 113.637 108.800 -0.188 0.000 2.617 156 G HA2 0.630 4.588 3.960 -0.003 0.000 0.306 156 G HA3 0.630 4.588 3.960 -0.003 0.000 0.306 156 G C -1.679 173.121 174.900 -0.166 0.000 1.360 156 G CA -0.107 44.932 45.100 -0.101 0.000 0.983 156 G HN 0.765 nan 8.290 nan 0.000 0.496 157 Q N 0.097 119.809 119.800 -0.147 0.000 2.331 157 Q HA 0.667 5.005 4.340 -0.003 0.000 0.272 157 Q C -0.795 175.130 176.000 -0.124 0.000 1.062 157 Q CA -0.738 54.975 55.803 -0.150 0.000 0.806 157 Q CB 2.434 31.125 28.738 -0.079 0.000 1.312 157 Q HN 0.899 nan 8.270 nan 0.000 0.431 158 S N 1.719 117.318 115.700 -0.169 0.000 2.547 158 S HA 0.682 5.150 4.470 -0.003 0.000 0.270 158 S C -1.228 173.276 174.600 -0.160 0.000 1.150 158 S CA -0.788 57.332 58.200 -0.134 0.000 0.850 158 S CB 1.109 64.220 63.200 -0.147 0.000 1.118 158 S HN 0.459 nan 8.310 nan 0.000 0.461 159 L N 2.340 123.497 121.223 -0.110 0.000 2.317 159 L HA 0.645 4.983 4.340 -0.003 0.000 0.281 159 L C -0.229 176.584 176.870 -0.096 0.000 1.024 159 L CA -0.563 54.215 54.840 -0.102 0.000 0.810 159 L CB 1.654 43.680 42.059 -0.056 0.000 1.240 159 L HN 0.630 nan 8.230 nan 0.000 0.427 160 M N 2.221 121.760 119.600 -0.101 0.000 2.662 160 M HA 0.723 5.201 4.480 -0.003 0.000 0.310 160 M C -0.754 175.652 176.300 0.177 0.000 1.204 160 M CA -0.631 54.652 55.300 -0.028 0.000 0.891 160 M CB 2.604 35.023 32.600 -0.300 0.000 1.732 160 M HN 0.624 nan 8.290 nan 0.000 0.467 161 A N 2.345 125.368 122.820 0.339 0.000 2.357 161 A HA 0.685 5.003 4.320 -0.003 0.000 0.295 161 A C -1.524 176.327 177.584 0.445 0.000 1.121 161 A CA -0.586 51.654 52.037 0.339 0.000 0.742 161 A CB 0.929 20.014 19.000 0.142 0.000 1.181 161 A HN 0.721 nan 8.150 nan 0.000 0.454 162 L N 2.348 123.712 121.223 0.235 0.000 2.290 162 L HA 0.369 4.708 4.340 -0.003 0.000 0.284 162 L C 0.260 177.077 176.870 -0.089 0.000 1.078 162 L CA 0.140 54.846 54.840 -0.223 0.000 0.815 162 L CB 0.537 42.306 42.059 -0.483 0.000 1.162 162 L HN 0.632 nan 8.230 nan 0.000 0.435 163 K N 4.472 124.775 120.400 -0.162 0.000 2.368 163 K HA 0.299 4.617 4.320 -0.003 0.000 0.282 163 K C -0.749 175.710 176.600 -0.235 0.000 1.035 163 K CA -0.274 55.861 56.287 -0.253 0.000 0.973 163 K CB 0.384 32.775 32.500 -0.181 0.000 0.957 163 K HN 0.610 nan 8.250 nan 0.000 0.474 164 C N 3.675 122.827 119.300 -0.247 0.000 2.719 164 C HA 0.474 4.932 4.460 -0.003 0.000 0.327 164 C C -2.301 172.606 174.990 -0.138 0.000 1.238 164 C CA -1.906 57.017 59.018 -0.158 0.000 1.727 164 C CB 1.226 28.900 27.740 -0.110 0.000 2.256 164 C HN 0.646 nan 8.230 nan 0.000 0.489 165 P HA 0.302 nan 4.420 nan 0.000 0.268 165 P C 0.568 177.830 177.300 -0.064 0.000 1.205 165 P CA 1.429 64.486 63.100 -0.072 0.000 0.771 165 P CB 0.212 31.880 31.700 -0.053 0.000 0.858 166 G N 1.938 110.705 108.800 -0.055 0.000 2.132 166 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.228 166 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.228 166 G C 0.799 175.670 174.900 -0.047 0.000 1.000 166 G CA 0.317 45.393 45.100 -0.041 0.000 0.693 166 G HN 1.042 nan 8.290 nan 0.000 0.515 167 G N -1.307 107.447 108.800 -0.077 0.000 2.155 167 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.257 167 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.257 167 G C 0.548 175.371 174.900 -0.127 0.000 0.983 167 G CA 1.295 46.341 45.100 -0.090 0.000 0.676 167 G HN 1.010 nan 8.290 nan 0.000 0.528 168 R N -0.734 119.680 120.500 -0.144 0.000 2.577 168 R HA 0.653 4.991 4.340 -0.003 0.000 0.269 168 R C -0.098 176.033 176.300 -0.282 0.000 1.084 168 R CA -0.374 55.665 56.100 -0.101 0.000 1.163 168 R CB 0.462 30.736 30.300 -0.043 0.000 1.100 168 R HN 0.517 nan 8.270 nan 0.000 0.547 169 H N -0.448 118.628 119.070 0.010 0.000 2.821 169 H HA 0.409 4.963 4.556 -0.003 0.000 0.373 169 H C -1.365 173.982 175.328 0.031 0.000 1.165 169 H CA -0.791 55.267 56.048 0.017 0.000 1.154 169 H CB 1.753 31.535 29.762 0.033 0.000 1.765 169 H HN 0.183 nan 8.280 nan 0.000 0.549 170 L N 3.018 124.342 121.223 0.168 0.000 2.343 170 L HA 0.394 4.732 4.340 -0.003 0.000 0.278 170 L C -0.735 176.253 176.870 0.197 0.000 0.996 170 L CA -0.591 54.343 54.840 0.156 0.000 0.831 170 L CB 0.611 42.755 42.059 0.142 0.000 1.232 170 L HN 0.827 nan 8.230 nan 0.000 0.413 171 N N 3.989 122.778 118.700 0.148 0.000 2.476 171 N HA 0.724 5.462 4.740 -0.003 0.000 0.275 171 N C -0.712 174.817 175.510 0.032 0.000 1.190 171 N CA -0.345 52.769 53.050 0.107 0.000 0.977 171 N CB 1.541 40.062 38.487 0.056 0.000 1.200 171 N HN 0.723 nan 8.380 nan 0.000 0.515 172 C N -1.827 117.434 119.300 -0.067 0.000 3.288 172 C HA 0.754 5.213 4.460 -0.003 0.000 0.318 172 C C -0.854 174.013 174.990 -0.207 0.000 1.356 172 C CA -1.219 57.644 59.018 -0.258 0.000 1.359 172 C CB 1.082 28.384 27.740 -0.730 0.000 1.688 172 C HN 1.026 nan 8.230 nan 0.000 0.467 173 R N 1.048 121.428 120.500 -0.200 0.000 2.480 173 R HA 0.768 5.106 4.340 -0.003 0.000 0.306 173 R C -1.804 174.375 176.300 -0.202 0.000 0.958 173 R CA -0.591 55.393 56.100 -0.194 0.000 0.861 173 R CB 1.083 31.293 30.300 -0.150 0.000 1.171 173 R HN 0.765 nan 8.270 nan 0.000 0.445 174 L N 4.759 125.821 121.223 -0.268 0.000 2.264 174 L HA 0.339 4.677 4.340 -0.003 0.000 0.289 174 L C -0.663 176.038 176.870 -0.282 0.000 1.044 174 L CA -0.321 54.391 54.840 -0.214 0.000 0.807 174 L CB 1.233 43.138 42.059 -0.258 0.000 1.192 174 L HN 0.608 nan 8.230 nan 0.000 0.425 175 H N 1.052 120.070 119.070 -0.086 0.000 2.661 175 H HA 0.568 5.122 4.556 -0.003 0.000 0.290 175 H C -0.505 174.754 175.328 -0.115 0.000 1.082 175 H CA -0.372 55.630 56.048 -0.077 0.000 1.234 175 H CB 0.764 30.511 29.762 -0.026 0.000 1.387 175 H HN 0.508 nan 8.280 nan 0.000 0.476 176 T N 2.531 117.012 114.554 -0.121 0.000 2.856 176 T HA 0.468 4.816 4.350 -0.003 0.000 0.283 176 T C 0.044 174.552 174.700 -0.320 0.000 1.008 176 T CA -0.835 61.092 62.100 -0.287 0.000 0.997 176 T CB 1.577 70.099 68.868 -0.577 0.000 0.992 176 T HN 0.428 nan 8.240 nan 0.000 0.454 177 T N 2.859 117.242 114.554 -0.286 0.000 2.812 177 T HA 0.494 4.843 4.350 -0.003 0.000 0.282 177 T C -1.176 173.411 174.700 -0.188 0.000 0.990 177 T CA -0.515 61.466 62.100 -0.199 0.000 0.960 177 T CB 0.336 69.176 68.868 -0.047 0.000 0.948 177 T HN 0.416 nan 8.240 nan 0.000 0.438 178 Y N 2.118 122.496 120.300 0.129 0.000 2.330 178 Y HA 0.575 5.126 4.550 0.002 0.000 0.336 178 Y C 0.918 176.989 175.900 0.284 0.000 1.036 178 Y CA -1.049 57.221 58.100 0.284 0.000 1.125 178 Y CB 1.135 39.783 38.460 0.314 0.000 1.194 178 Y HN 0.303 nan 8.280 nan 0.000 0.469 179 R N 1.790 122.585 120.500 0.491 0.000 2.422 179 R HA 0.340 4.678 4.340 -0.003 0.000 0.307 179 R C -0.516 175.965 176.300 0.301 0.000 1.004 179 R CA -0.610 55.705 56.100 0.358 0.000 0.882 179 R CB 1.863 32.306 30.300 0.237 0.000 1.164 179 R HN 0.649 nan 8.270 nan 0.000 0.489 180 S N 1.359 117.162 115.700 0.172 0.000 2.572 180 S HA 0.044 4.512 4.470 -0.003 0.000 0.279 180 S C 0.858 175.462 174.600 0.006 0.000 1.341 180 S CA -0.027 58.111 58.200 -0.104 0.000 1.043 180 S CB 0.613 63.542 63.200 -0.452 0.000 0.887 180 S HN 0.550 nan 8.310 nan 0.000 0.516 181 K N 1.804 122.194 120.400 -0.016 0.000 2.404 181 K HA 0.150 4.469 4.320 -0.003 0.000 0.194 181 K C 0.223 176.807 176.600 -0.027 0.000 1.023 181 K CA 0.197 56.481 56.287 -0.005 0.000 1.094 181 K CB 0.219 32.717 32.500 -0.003 0.000 0.841 181 K HN 0.429 nan 8.250 nan 0.000 0.523 182 K N 2.201 122.561 120.400 -0.066 0.000 2.144 182 K HA 0.186 4.504 4.320 -0.003 0.000 0.270 182 K C -2.383 174.198 176.600 -0.032 0.000 1.005 182 K CA -1.895 54.356 56.287 -0.060 0.000 0.932 182 K CB 0.756 33.194 32.500 -0.103 0.000 1.021 182 K HN -0.091 nan 8.250 nan 0.000 0.462 183 P HA -0.012 nan 4.420 nan 0.000 0.272 183 P C -0.085 177.215 177.300 -0.000 0.000 1.223 183 P CA 0.039 63.139 63.100 -0.001 0.000 0.784 183 P CB 0.919 32.619 31.700 -0.000 0.000 0.923 184 A N 2.705 125.534 122.820 0.016 0.000 1.978 184 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 184 A C 2.225 179.817 177.584 0.013 0.000 1.170 184 A CA 2.223 54.275 52.037 0.025 0.000 0.636 184 A CB -1.634 17.385 19.000 0.032 0.000 0.810 184 A HN 0.681 nan 8.150 nan 0.000 0.448 185 S N -0.351 115.353 115.700 0.007 0.000 2.442 185 S HA 0.105 4.573 4.470 -0.003 0.000 0.236 185 S C 1.613 176.211 174.600 -0.004 0.000 1.007 185 S CA 1.163 59.365 58.200 0.003 0.000 0.965 185 S CB -0.399 62.802 63.200 0.003 0.000 0.773 185 S HN 0.992 nan 8.310 nan 0.000 0.504 186 A N 0.299 123.112 122.820 -0.011 0.000 2.308 186 A HA 0.630 4.948 4.320 -0.003 0.000 0.217 186 A C 0.428 177.992 177.584 -0.034 0.000 1.216 186 A CA -0.373 51.651 52.037 -0.021 0.000 0.864 186 A CB -0.059 18.926 19.000 -0.026 0.000 0.902 186 A HN 0.505 nan 8.150 nan 0.000 0.499 187 L N -0.124 121.084 121.223 -0.025 0.000 2.365 187 L HA 0.474 4.813 4.340 -0.003 0.000 0.273 187 L C -0.398 176.468 176.870 -0.006 0.000 1.000 187 L CA -1.044 53.779 54.840 -0.029 0.000 0.819 187 L CB 2.115 44.165 42.059 -0.015 0.000 1.284 187 L HN -0.069 nan 8.230 nan 0.000 0.418 188 K N 3.768 124.157 120.400 -0.018 0.000 2.264 188 K HA 0.429 4.747 4.320 -0.003 0.000 0.277 188 K C -0.671 175.929 176.600 0.001 0.000 1.067 188 K CA -0.315 55.965 56.287 -0.012 0.000 0.900 188 K CB 0.611 33.091 32.500 -0.033 0.000 1.124 188 K HN 0.338 nan 8.250 nan 0.000 0.469 189 M N 6.619 126.228 119.600 0.015 0.000 2.162 189 M HA 0.247 4.726 4.480 -0.003 0.000 0.356 189 M C -1.962 174.331 176.300 -0.012 0.000 1.303 189 M CA -2.490 52.810 55.300 -0.000 0.000 1.116 189 M CB 0.371 32.968 32.600 -0.006 0.000 1.632 189 M HN 0.466 nan 8.290 nan 0.000 0.469 190 P HA 0.134 nan 4.420 nan 0.000 0.272 190 P C -0.257 177.101 177.300 0.096 0.000 1.230 190 P CA -0.139 62.953 63.100 -0.013 0.000 0.788 190 P CB 0.953 32.611 31.700 -0.070 0.000 0.949 191 E N 0.468 120.766 120.200 0.162 0.000 2.369 191 E HA 0.100 4.448 4.350 -0.003 0.000 0.255 191 E C -0.020 176.805 176.600 0.375 0.000 1.172 191 E CA -0.610 55.950 56.400 0.266 0.000 0.932 191 E CB 0.313 30.202 29.700 0.315 0.000 1.040 191 E HN 0.400 nan 8.360 nan 0.000 0.454 192 F N 3.293 123.359 119.950 0.192 0.000 2.604 192 F HA -0.121 4.406 4.527 -0.000 0.000 0.393 192 F C 0.706 176.581 175.800 0.126 0.000 1.043 192 F CA 0.870 58.926 58.000 0.094 0.000 1.227 192 F CB 0.151 39.130 39.000 -0.034 0.000 1.016 192 F HN 0.362 nan 8.300 nan 0.000 0.556 193 H N 3.926 122.619 119.070 -0.627 0.000 2.933 193 H HA 0.431 4.986 4.556 -0.002 0.000 0.310 193 H C -1.900 172.893 175.328 -0.891 0.000 1.351 193 H CA -1.260 54.464 56.048 -0.541 0.000 1.137 193 H CB 0.691 30.261 29.762 -0.320 0.000 1.853 193 H HN 0.451 nan 8.280 nan 0.000 0.539 194 F N -0.100 119.767 119.950 -0.137 0.000 2.522 194 F HA 0.462 4.987 4.527 -0.004 0.000 0.324 194 F C 0.290 175.987 175.800 -0.171 0.000 1.077 194 F CA -0.722 57.170 58.000 -0.180 0.000 0.944 194 F CB 2.310 41.274 39.000 -0.061 0.000 1.175 194 F HN 0.527 nan 8.300 nan 0.000 0.468 195 E N 1.519 121.692 120.200 -0.045 0.000 2.216 195 E HA 0.224 4.573 4.350 -0.003 0.000 0.260 195 E C -1.668 174.756 176.600 -0.294 0.000 0.880 195 E CA -0.810 55.450 56.400 -0.233 0.000 0.765 195 E CB 1.064 30.588 29.700 -0.294 0.000 1.174 195 E HN 0.477 nan 8.360 nan 0.000 0.417 196 D N 2.956 123.168 120.400 -0.314 0.000 2.264 196 D HA 0.232 4.871 4.640 -0.003 0.000 0.250 196 D C -0.526 175.531 176.300 -0.405 0.000 1.113 196 D CA 0.106 53.961 54.000 -0.241 0.000 0.871 196 D CB 0.722 41.438 40.800 -0.139 0.000 1.167 196 D HN 0.406 nan 8.370 nan 0.000 0.447 197 H N 1.583 120.604 119.070 -0.081 0.000 2.572 197 H HA 0.446 5.000 4.556 -0.005 0.000 0.359 197 H C -0.274 175.016 175.328 -0.063 0.000 1.134 197 H CA -0.572 55.417 56.048 -0.099 0.000 1.187 197 H CB 2.519 32.200 29.762 -0.135 0.000 1.597 197 H HN 0.220 nan 8.280 nan 0.000 0.524 198 R N 3.311 123.845 120.500 0.058 0.000 2.502 198 R HA 0.444 4.783 4.340 -0.003 0.000 0.300 198 R C -1.355 174.967 176.300 0.036 0.000 0.984 198 R CA -0.566 55.574 56.100 0.066 0.000 0.882 198 R CB 0.957 31.310 30.300 0.087 0.000 1.180 198 R HN 0.543 nan 8.270 nan 0.000 0.444 199 I N 3.602 124.220 120.570 0.081 0.000 2.406 199 I HA 0.334 4.502 4.170 -0.003 0.000 0.290 199 I C -0.417 175.811 176.117 0.186 0.000 0.999 199 I CA -0.577 60.776 61.300 0.089 0.000 1.124 199 I CB 2.047 40.083 38.000 0.060 0.000 1.289 199 I HN 0.492 nan 8.210 nan 0.000 0.441 200 E N 5.644 125.968 120.200 0.207 0.000 2.234 200 E HA 0.606 4.954 4.350 -0.003 0.000 0.266 200 E C -1.403 175.315 176.600 0.197 0.000 0.877 200 E CA -0.737 55.793 56.400 0.217 0.000 0.758 200 E CB 3.319 33.165 29.700 0.243 0.000 1.170 200 E HN 0.214 nan 8.360 nan 0.000 0.415 201 V N 2.833 122.847 119.914 0.166 0.000 2.604 201 V HA 0.378 4.496 4.120 -0.003 0.000 0.305 201 V C -0.795 175.389 176.094 0.151 0.000 1.043 201 V CA -0.951 61.448 62.300 0.165 0.000 0.888 201 V CB 1.900 33.817 31.823 0.157 0.000 0.995 201 V HN 0.559 nan 8.190 nan 0.000 0.429 202 K N 2.419 122.918 120.400 0.164 0.000 2.323 202 K HA 0.461 4.779 4.320 -0.003 0.000 0.259 202 K C -0.479 176.217 176.600 0.160 0.000 0.947 202 K CA -0.445 55.919 56.287 0.127 0.000 0.819 202 K CB 1.915 34.463 32.500 0.080 0.000 1.109 202 K HN 0.703 nan 8.250 nan 0.000 0.429 203 E N 3.276 123.543 120.200 0.111 0.000 1.996 203 E HA 0.056 4.404 4.350 -0.003 0.000 0.280 203 E C 0.198 176.734 176.600 -0.106 0.000 1.092 203 E CA -0.215 56.160 56.400 -0.041 0.000 0.862 203 E CB 0.442 30.140 29.700 -0.003 0.000 1.066 203 E HN 0.417 nan 8.360 nan 0.000 0.396 204 V N 3.995 123.827 119.914 -0.136 0.000 2.283 204 V HA -0.132 3.986 4.120 -0.003 0.000 0.243 204 V C 0.955 176.992 176.094 -0.095 0.000 1.039 204 V CA 1.296 63.548 62.300 -0.080 0.000 1.016 204 V CB -0.203 31.594 31.823 -0.044 0.000 0.650 204 V HN 0.677 nan 8.190 nan 0.000 0.449 205 Q N 0.125 119.850 119.800 -0.125 0.000 2.337 205 Q HA 0.287 4.625 4.340 -0.003 0.000 0.270 205 Q C -0.460 175.433 176.000 -0.179 0.000 1.043 205 Q CA -0.677 55.073 55.803 -0.088 0.000 0.794 205 Q CB 1.569 30.326 28.738 0.032 0.000 1.281 205 Q HN 0.296 nan 8.270 nan 0.000 0.446 206 K N 2.001 122.332 120.400 -0.115 0.000 2.405 206 K HA -0.038 4.280 4.320 -0.003 0.000 0.273 206 K C 0.601 177.149 176.600 -0.087 0.000 1.116 206 K CA 1.535 57.763 56.287 -0.098 0.000 1.155 206 K CB -0.354 32.121 32.500 -0.042 0.000 0.858 206 K HN 0.943 nan 8.250 nan 0.000 0.477 207 G N 3.313 112.068 108.800 -0.075 0.000 2.166 207 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.260 207 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.260 207 G C 0.622 175.542 174.900 0.032 0.000 0.986 207 G CA 1.021 46.163 45.100 0.070 0.000 0.683 207 G HN 0.726 nan 8.290 nan 0.000 0.527 208 K N -1.341 118.964 120.400 -0.158 0.000 2.585 208 K HA 0.226 4.544 4.320 -0.003 0.000 0.198 208 K C 0.069 176.435 176.600 -0.389 0.000 1.403 208 K CA 0.031 56.204 56.287 -0.189 0.000 1.021 208 K CB 0.765 33.190 32.500 -0.125 0.000 1.558 208 K HN 0.459 nan 8.250 nan 0.000 0.524 209 H N -0.700 118.173 119.070 -0.328 0.000 2.609 209 H HA 0.364 4.918 4.556 -0.003 0.000 0.344 209 H C -1.718 173.341 175.328 -0.447 0.000 1.040 209 H CA -0.527 55.383 56.048 -0.230 0.000 1.216 209 H CB 1.278 30.962 29.762 -0.130 0.000 1.529 209 H HN -0.018 nan 8.280 nan 0.000 0.519 210 Y N 0.547 120.926 120.300 0.131 0.000 2.545 210 Y HA 0.373 4.922 4.550 -0.003 0.000 0.348 210 Y C -0.165 175.791 175.900 0.094 0.000 1.002 210 Y CA -0.948 57.207 58.100 0.092 0.000 1.039 210 Y CB 2.051 40.552 38.460 0.068 0.000 1.271 210 Y HN 0.522 nan 8.280 nan 0.000 0.467 211 E N 1.581 121.926 120.200 0.241 0.000 2.199 211 E HA 0.398 4.746 4.350 -0.003 0.000 0.269 211 E C -1.443 175.264 176.600 0.179 0.000 0.899 211 E CA -1.010 55.493 56.400 0.172 0.000 0.772 211 E CB 2.461 32.230 29.700 0.117 0.000 1.155 211 E HN 0.487 nan 8.360 nan 0.000 0.408 212 Q N 2.859 122.753 119.800 0.158 0.000 2.323 212 Q HA 0.316 4.654 4.340 -0.003 0.000 0.271 212 Q C -1.979 174.121 176.000 0.167 0.000 1.048 212 Q CA -0.820 55.075 55.803 0.154 0.000 0.792 212 Q CB 1.466 30.275 28.738 0.119 0.000 1.280 212 Q HN 0.618 nan 8.270 nan 0.000 0.441 213 Y N 2.160 122.490 120.300 0.050 0.000 2.377 213 Y HA 0.555 5.104 4.550 -0.001 0.000 0.339 213 Y C -1.312 174.608 175.900 0.034 0.000 1.011 213 Y CA -0.554 57.563 58.100 0.029 0.000 1.093 213 Y CB 1.803 40.280 38.460 0.028 0.000 1.201 213 Y HN 0.744 nan 8.280 nan 0.000 0.455 214 E N 4.075 123.805 120.200 -0.783 0.000 2.314 214 E HA 0.800 5.149 4.350 -0.003 0.000 0.272 214 E C -1.948 174.161 176.600 -0.819 0.000 0.884 214 E CA -1.069 54.942 56.400 -0.649 0.000 0.753 214 E CB 1.748 31.298 29.700 -0.250 0.000 1.213 214 E HN 0.845 nan 8.360 nan 0.000 0.432 215 A N 2.321 124.851 122.820 -0.482 0.000 2.355 215 A HA 0.876 5.194 4.320 -0.003 0.000 0.317 215 A C -1.235 176.266 177.584 -0.139 0.000 1.094 215 A CA -0.169 51.725 52.037 -0.238 0.000 0.764 215 A CB 1.641 20.589 19.000 -0.087 0.000 1.230 215 A HN 0.622 nan 8.150 nan 0.000 0.448 216 A N 1.478 124.218 122.820 -0.132 0.000 2.422 216 A HA 0.740 5.058 4.320 -0.003 0.000 0.302 216 A C -1.258 176.190 177.584 -0.227 0.000 1.041 216 A CA -0.473 51.426 52.037 -0.229 0.000 0.708 216 A CB 1.555 20.424 19.000 -0.218 0.000 1.257 216 A HN 1.365 nan 8.150 nan 0.000 0.414 217 V N 1.259 120.998 119.914 -0.293 0.000 2.623 217 V HA 0.712 4.831 4.120 -0.003 0.000 0.304 217 V C 0.213 176.112 176.094 -0.326 0.000 1.054 217 V CA -0.348 61.797 62.300 -0.258 0.000 0.882 217 V CB 1.653 33.382 31.823 -0.156 0.000 1.002 217 V HN 1.388 nan 8.190 nan 0.000 0.424 218 A N 5.881 128.434 122.820 -0.445 0.000 2.292 218 A HA 0.986 5.305 4.320 -0.003 0.000 0.319 218 A C -0.059 177.348 177.584 -0.294 0.000 1.206 218 A CA -0.555 51.217 52.037 -0.441 0.000 0.835 218 A CB 0.791 19.218 19.000 -0.956 0.000 1.164 218 A HN 1.037 nan 8.150 nan 0.000 0.505 219 R N 0.932 121.343 120.500 -0.147 0.000 2.733 219 R HA 0.643 4.981 4.340 -0.003 0.000 0.272 219 R C -1.625 174.670 176.300 -0.008 0.000 1.029 219 R CA -0.847 55.179 56.100 -0.123 0.000 0.888 219 R CB 0.550 30.837 30.300 -0.022 0.000 1.251 219 R HN 0.443 nan 8.270 nan 0.000 0.464 223 A N 0.675 123.496 122.820 0.002 0.000 1.898 223 A HA 0.410 4.729 4.320 -0.003 0.000 0.216 223 A C 1.330 178.908 177.584 -0.010 0.000 1.181 223 A CA 1.597 53.625 52.037 -0.015 0.000 0.620 223 A CB -0.104 18.870 19.000 -0.044 0.000 0.819 223 A HN 0.262 nan 8.150 nan 0.000 0.442 224 A N 1.303 124.117 122.820 -0.010 0.000 2.508 224 A HA 0.589 4.908 4.320 -0.003 0.000 0.336 224 A C -2.262 175.336 177.584 0.024 0.000 1.360 224 A CA -1.350 50.686 52.037 -0.001 0.000 0.841 224 A CB -0.063 18.928 19.000 -0.015 0.000 1.136 224 A HN 0.348 nan 8.150 nan 0.000 0.489 225 P HA 0.297 nan 4.420 nan 0.000 0.276 225 P C -0.035 177.292 177.300 0.044 0.000 1.244 225 P CA -0.185 62.941 63.100 0.044 0.000 0.801 225 P CB 1.294 33.015 31.700 0.035 0.000 1.006 226 S N 0.411 116.146 115.700 0.057 0.000 2.513 226 S HA 0.137 4.605 4.470 -0.003 0.000 0.276 226 S C 0.923 175.543 174.600 0.033 0.000 1.254 226 S CA -0.637 57.604 58.200 0.068 0.000 1.053 226 S CB 0.121 63.395 63.200 0.123 0.000 0.958 226 S HN 0.295 nan 8.310 nan 0.000 0.491 227 K N 3.834 124.251 120.400 0.029 0.000 2.525 227 K HA 0.171 4.490 4.320 -0.003 0.000 0.192 227 K C 0.527 177.119 176.600 -0.014 0.000 1.029 227 K CA 0.498 56.789 56.287 0.006 0.000 1.029 227 K CB -0.042 32.462 32.500 0.007 0.000 0.814 227 K HN 0.609 nan 8.250 nan 0.000 0.503 228 L N -0.910 120.301 121.223 -0.020 0.000 2.966 228 L HA 0.207 4.545 4.340 -0.003 0.000 0.262 228 L C 0.713 177.452 176.870 -0.217 0.000 1.165 228 L CA -0.102 54.680 54.840 -0.096 0.000 0.978 228 L CB 1.047 43.063 42.059 -0.071 0.000 1.337 228 L HN 0.230 nan 8.230 nan 0.000 0.563 229 G N -0.149 108.557 108.800 -0.156 0.000 2.149 229 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.235 229 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.235 229 G C 0.206 174.940 174.900 -0.276 0.000 1.018 229 G CA -0.273 44.715 45.100 -0.187 0.000 0.728 229 G HN 0.336 nan 8.290 nan 0.000 0.508 230 H N -0.430 118.564 119.070 -0.127 0.000 2.581 230 H HA 0.366 4.920 4.556 -0.003 0.000 0.369 230 H C 1.201 176.407 175.328 -0.203 0.000 1.351 230 H CA 0.186 56.130 56.048 -0.174 0.000 1.434 230 H CB 0.511 30.220 29.762 -0.088 0.000 1.558 230 H HN 0.535 nan 8.280 nan 0.000 0.608 231 H N 0.000 119.063 119.070 -0.012 0.000 2.539 231 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 231 H CA 0.000 55.927 56.048 -0.202 0.000 1.023 231 H CB 0.000 29.323 29.762 -0.732 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496