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 3cfh_1_B 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 0.000 174.726 174.600 0.210 0.000 1.055 66 S CA 0.000 58.303 58.200 0.172 0.000 1.107 66 S CB 0.000 63.452 63.200 0.420 0.000 0.593 67 K N 1.187 121.590 120.400 0.005 0.000 2.504 67 K HA 0.058 4.378 4.320 0.001 0.000 0.195 67 K C 1.528 177.987 176.600 -0.236 0.000 1.036 67 K CA 0.767 56.795 56.287 -0.431 0.000 0.984 67 K CB -0.368 31.265 32.500 -1.445 0.000 0.788 67 K HN 0.595 nan 8.250 nan 0.000 0.488 68 T N 0.483 115.113 114.554 0.127 0.000 2.951 68 T HA -0.003 4.347 4.350 0.001 0.000 0.268 68 T C 0.475 175.041 174.700 -0.222 0.000 1.073 68 T CA 0.639 62.765 62.100 0.044 0.000 1.134 68 T CB -0.136 68.730 68.868 -0.003 0.000 0.884 68 T HN 0.061 nan 8.240 nan 0.000 0.479 69 F N 2.013 122.033 119.950 0.116 0.000 2.509 69 F HA 0.491 5.018 4.527 0.000 0.000 0.344 69 F C -0.049 175.746 175.800 -0.008 0.000 1.197 69 F CA -0.872 57.165 58.000 0.063 0.000 1.294 69 F CB -0.449 38.582 39.000 0.052 0.000 1.643 69 F HN -0.021 nan 8.300 nan 0.000 0.596 70 I N 1.081 121.723 120.570 0.119 0.000 2.582 70 I HA 0.278 4.449 4.170 0.001 0.000 0.292 70 I C -0.335 175.825 176.117 0.072 0.000 1.066 70 I CA -1.112 60.196 61.300 0.012 0.000 1.053 70 I CB 2.373 40.339 38.000 -0.057 0.000 1.241 70 I HN 0.102 nan 8.210 nan 0.000 0.421 71 K N 5.479 125.855 120.400 -0.041 0.000 2.284 71 K HA 0.320 4.641 4.320 0.001 0.000 0.287 71 K C -1.548 175.002 176.600 -0.083 0.000 1.081 71 K CA -0.298 55.988 56.287 -0.001 0.000 0.910 71 K CB 0.400 32.886 32.500 -0.024 0.000 1.088 71 K HN 0.404 nan 8.250 nan 0.000 0.478 72 Y N 3.537 123.798 120.300 -0.065 0.000 2.350 72 Y HA 0.161 4.712 4.550 0.002 0.000 0.340 72 Y C 0.505 176.343 175.900 -0.103 0.000 1.006 72 Y CA -0.534 57.501 58.100 -0.108 0.000 1.166 72 Y CB 1.222 39.606 38.460 -0.127 0.000 1.168 72 Y HN 0.326 nan 8.280 nan 0.000 0.502 73 V N -0.693 119.200 119.914 -0.034 0.000 3.193 73 V HA 0.610 4.730 4.120 0.001 0.000 0.320 73 V C 0.536 176.592 176.094 -0.063 0.000 1.112 73 V CA -0.901 61.378 62.300 -0.034 0.000 1.026 73 V CB 1.467 33.266 31.823 -0.039 0.000 1.128 73 V HN 0.820 nan 8.190 nan 0.000 0.452 74 S N 0.536 116.229 115.700 -0.011 0.000 3.445 74 S HA -0.158 4.313 4.470 0.001 0.000 0.319 74 S C 1.379 176.001 174.600 0.037 0.000 1.209 74 S CA 1.646 59.869 58.200 0.038 0.000 0.934 74 S CB -1.777 61.484 63.200 0.103 0.000 0.999 74 S HN 2.806 nan 8.310 nan 0.000 0.582 75 G N 0.006 108.807 108.800 0.002 0.000 2.160 75 G HA2 -0.318 3.642 3.960 0.001 0.000 0.251 75 G HA3 -0.318 3.642 3.960 0.001 0.000 0.251 75 G C 0.033 174.909 174.900 -0.040 0.000 1.008 75 G CA 0.260 45.358 45.100 -0.004 0.000 0.724 75 G HN 0.797 nan 8.290 nan 0.000 0.514 76 I N 1.743 122.250 120.570 -0.104 0.000 2.598 76 I HA 0.175 4.345 4.170 0.001 0.000 0.284 76 I C -1.429 174.585 176.117 -0.172 0.000 1.140 76 I CA -1.688 59.504 61.300 -0.180 0.000 1.420 76 I CB 0.601 38.377 38.000 -0.373 0.000 1.387 76 I HN -0.074 nan 8.210 nan 0.000 0.553 77 P HA -0.049 nan 4.420 nan 0.000 0.266 77 P C -0.678 176.336 177.300 -0.476 0.000 1.195 77 P CA -0.028 62.921 63.100 -0.252 0.000 0.768 77 P CB 0.429 32.044 31.700 -0.143 0.000 0.838 78 D N 2.161 122.202 120.400 -0.599 0.000 2.485 78 D HA 0.029 4.670 4.640 0.001 0.000 0.221 78 D C 0.704 176.731 176.300 -0.454 0.000 1.112 78 D CA -0.519 52.958 54.000 -0.872 0.000 0.911 78 D CB -0.092 40.207 40.800 -0.834 0.000 1.019 78 D HN 0.304 nan 8.370 nan 0.000 0.516 79 Y N 3.510 123.450 120.300 -0.599 0.000 2.193 79 Y HA -0.287 4.264 4.550 0.001 0.000 0.285 79 Y C 1.007 176.465 175.900 -0.737 0.000 1.166 79 Y CA 1.858 59.547 58.100 -0.684 0.000 1.181 79 Y CB -0.125 37.783 38.460 -0.919 0.000 0.976 79 Y HN 0.330 nan 8.280 nan 0.000 0.520 80 F N -0.303 119.427 119.950 -0.367 0.000 2.147 80 F HA -0.013 4.514 4.527 0.000 0.000 0.291 80 F C 2.293 177.942 175.800 -0.251 0.000 1.093 80 F CA 1.316 58.983 58.000 -0.554 0.000 1.263 80 F CB -0.766 37.903 39.000 -0.551 0.000 1.036 80 F HN -0.242 nan 8.300 nan 0.000 0.481 81 K N 0.221 120.677 120.400 0.093 0.000 2.147 81 K HA -0.177 4.143 4.320 0.001 0.000 0.205 81 K C 1.948 178.597 176.600 0.082 0.000 1.049 81 K CA 1.224 57.633 56.287 0.203 0.000 0.936 81 K CB -0.344 32.200 32.500 0.074 0.000 0.722 81 K HN 0.386 nan 8.250 nan 0.000 0.446 82 Q N 0.051 119.782 119.800 -0.114 0.000 2.291 82 Q HA -0.074 4.266 4.340 0.001 0.000 0.206 82 Q C 1.697 177.591 176.000 -0.176 0.000 0.976 82 Q CA 1.028 56.743 55.803 -0.147 0.000 0.875 82 Q CB 0.142 28.749 28.738 -0.219 0.000 0.927 82 Q HN 0.181 nan 8.270 nan 0.000 0.450 83 S N -0.143 115.386 115.700 -0.284 0.000 2.496 83 S HA 0.040 4.510 4.470 0.001 0.000 0.224 83 S C 0.156 174.597 174.600 -0.264 0.000 0.996 83 S CA 0.125 58.122 58.200 -0.339 0.000 0.927 83 S CB 0.078 63.029 63.200 -0.416 0.000 0.774 83 S HN 0.148 nan 8.310 nan 0.000 0.524 84 F N 2.388 122.360 119.950 0.037 0.000 2.410 84 F HA 0.274 4.801 4.527 0.000 0.000 0.334 84 F C -1.000 174.801 175.800 0.002 0.000 1.134 84 F CA -2.168 55.852 58.000 0.033 0.000 1.227 84 F CB 0.063 39.086 39.000 0.038 0.000 1.194 84 F HN -0.070 nan 8.300 nan 0.000 0.571 85 P HA -0.063 nan 4.420 nan 0.000 0.229 85 P C 0.737 178.167 177.300 0.218 0.000 1.160 85 P CA 1.016 64.263 63.100 0.245 0.000 0.777 85 P CB 0.248 32.019 31.700 0.119 0.000 0.814 86 E N 0.397 120.656 120.200 0.099 0.000 2.058 86 E HA 0.074 4.424 4.350 0.001 0.000 0.194 86 E C 1.415 178.022 176.600 0.011 0.000 0.997 86 E CA 1.598 58.021 56.400 0.038 0.000 0.801 86 E CB -0.775 28.922 29.700 -0.006 0.000 0.746 86 E HN 0.363 nan 8.360 nan 0.000 0.450 87 G N -0.803 107.926 108.800 -0.119 0.000 2.548 87 G HA2 -0.008 3.952 3.960 0.001 0.000 0.208 87 G HA3 -0.008 3.952 3.960 0.001 0.000 0.208 87 G C -0.615 174.191 174.900 -0.157 0.000 1.308 87 G CA -0.503 44.408 45.100 -0.316 0.000 0.924 87 G HN 0.404 nan 8.290 nan 0.000 0.540 88 F N -2.280 117.583 119.950 -0.145 0.000 2.741 88 F HA 0.890 5.418 4.527 0.001 0.000 0.313 88 F C 0.001 175.833 175.800 0.053 0.000 1.153 88 F CA -0.313 57.668 58.000 -0.031 0.000 0.931 88 F CB 1.336 40.345 39.000 0.015 0.000 1.335 88 F HN 1.292 nan 8.300 nan 0.000 0.460 89 T N -1.156 113.594 114.554 0.327 0.000 2.930 89 T HA 0.751 5.101 4.350 0.001 0.000 0.290 89 T C -1.386 173.554 174.700 0.401 0.000 1.052 89 T CA -0.599 61.581 62.100 0.133 0.000 1.017 89 T CB 2.222 71.111 68.868 0.035 0.000 1.137 89 T HN 1.243 nan 8.240 nan 0.000 0.511 90 W N 0.968 122.317 121.300 0.083 0.000 3.031 90 W HA 0.748 5.409 4.660 0.002 0.000 0.337 90 W C -1.380 175.081 176.519 -0.097 0.000 1.187 90 W CA -1.061 56.307 57.345 0.039 0.000 1.166 90 W CB 1.204 30.737 29.460 0.122 0.000 1.437 90 W HN 1.018 nan 8.180 nan 0.000 0.551 91 E N 2.058 122.448 120.200 0.317 0.000 2.331 91 E HA 0.741 5.091 4.350 0.001 0.000 0.275 91 E C -1.615 175.143 176.600 0.263 0.000 0.895 91 E CA -1.148 55.399 56.400 0.245 0.000 0.753 91 E CB 3.477 33.287 29.700 0.184 0.000 1.216 91 E HN 0.557 nan 8.360 nan 0.000 0.434 92 R N 1.289 121.960 120.500 0.285 0.000 2.604 92 R HA 0.394 4.734 4.340 0.001 0.000 0.270 92 R C -1.619 174.794 176.300 0.188 0.000 1.052 92 R CA -0.399 55.823 56.100 0.202 0.000 0.902 92 R CB 2.655 33.078 30.300 0.205 0.000 1.233 92 R HN 0.664 nan 8.270 nan 0.000 0.455 93 T N 2.280 116.933 114.554 0.164 0.000 2.812 93 T HA 0.339 4.689 4.350 0.001 0.000 0.282 93 T C -0.887 173.954 174.700 0.234 0.000 0.990 93 T CA -0.364 61.852 62.100 0.193 0.000 0.960 93 T CB 1.695 70.647 68.868 0.139 0.000 0.948 93 T HN 0.443 nan 8.240 nan 0.000 0.438 94 T N 3.395 118.083 114.554 0.224 0.000 2.749 94 T HA 0.496 4.846 4.350 0.001 0.000 0.287 94 T C 0.434 175.220 174.700 0.144 0.000 0.970 94 T CA -0.714 61.464 62.100 0.130 0.000 0.980 94 T CB 0.660 69.567 68.868 0.065 0.000 0.924 94 T HN 0.704 nan 8.240 nan 0.000 0.456 95 T N 1.774 116.353 114.554 0.043 0.000 2.749 95 T HA 0.557 4.907 4.350 0.001 0.000 0.287 95 T C -0.575 173.991 174.700 -0.223 0.000 0.970 95 T CA -0.699 61.331 62.100 -0.116 0.000 0.980 95 T CB 0.167 69.028 68.868 -0.011 0.000 0.924 95 T HN 0.408 nan 8.240 nan 0.000 0.456 96 Y N 1.814 121.942 120.300 -0.287 0.000 2.310 96 Y HA 0.253 4.803 4.550 0.001 0.000 0.326 96 Y C 1.902 177.706 175.900 -0.159 0.000 1.151 96 Y CA -0.877 57.144 58.100 -0.131 0.000 1.195 96 Y CB 1.455 39.875 38.460 -0.067 0.000 1.210 96 Y HN 0.847 nan 8.280 nan 0.000 0.483 97 E N -0.109 120.132 120.200 0.070 0.000 2.338 97 E HA -0.193 4.157 4.350 0.001 0.000 0.197 97 E C 0.337 176.948 176.600 0.018 0.000 1.007 97 E CA 1.465 57.879 56.400 0.024 0.000 0.849 97 E CB -0.079 29.646 29.700 0.042 0.000 0.774 97 E HN 0.752 nan 8.360 nan 0.000 0.506 98 D N -0.431 119.995 120.400 0.044 0.000 2.342 98 D HA 0.122 4.762 4.640 0.001 0.000 0.221 98 D C 1.245 177.518 176.300 -0.045 0.000 1.101 98 D CA 0.389 54.399 54.000 0.016 0.000 0.837 98 D CB 0.599 41.427 40.800 0.047 0.000 0.938 98 D HN 0.340 nan 8.370 nan 0.000 0.508 99 G N -0.832 107.888 108.800 -0.133 0.000 2.201 99 G HA2 -0.127 3.833 3.960 0.001 0.000 0.212 99 G HA3 -0.127 3.833 3.960 0.001 0.000 0.212 99 G C 0.651 175.290 174.900 -0.434 0.000 0.994 99 G CA -0.181 44.785 45.100 -0.224 0.000 0.644 99 G HN 0.736 nan 8.290 nan 0.000 0.508 100 G N -0.202 108.279 108.800 -0.532 0.000 2.527 100 G HA2 0.549 4.510 3.960 0.001 0.000 0.248 100 G HA3 0.549 4.510 3.960 0.001 0.000 0.248 100 G C -0.618 173.718 174.900 -0.941 0.000 1.231 100 G CA -0.258 44.181 45.100 -1.102 0.000 0.838 100 G HN 0.364 nan 8.290 nan 0.000 0.570 101 F N 0.645 120.221 119.950 -0.625 0.000 2.540 101 F HA 0.449 4.977 4.527 0.001 0.000 0.317 101 F C -0.192 175.643 175.800 0.058 0.000 1.104 101 F CA -1.008 56.920 58.000 -0.120 0.000 0.913 101 F CB 2.442 41.401 39.000 -0.068 0.000 1.170 101 F HN 0.168 nan 8.300 nan 0.000 0.450 102 L N 3.513 125.012 121.223 0.459 0.000 2.372 102 L HA 0.551 4.891 4.340 0.001 0.000 0.273 102 L C -1.050 176.017 176.870 0.328 0.000 0.989 102 L CA 0.020 55.132 54.840 0.453 0.000 0.841 102 L CB 1.375 43.782 42.059 0.581 0.000 1.225 102 L HN 0.618 nan 8.230 nan 0.000 0.414 103 T N 3.889 118.596 114.554 0.256 0.000 2.824 103 T HA 0.835 5.186 4.350 0.001 0.000 0.280 103 T C -0.259 174.549 174.700 0.180 0.000 0.995 103 T CA -0.428 61.789 62.100 0.196 0.000 1.009 103 T CB 1.807 70.754 68.868 0.133 0.000 0.955 103 T HN 0.743 nan 8.240 nan 0.000 0.452 104 A N 2.484 125.419 122.820 0.192 0.000 2.486 104 A HA 0.687 5.008 4.320 0.001 0.000 0.300 104 A C -1.266 176.344 177.584 0.043 0.000 1.048 104 A CA -0.738 51.380 52.037 0.136 0.000 0.696 104 A CB 1.341 20.489 19.000 0.246 0.000 1.278 104 A HN 0.908 nan 8.150 nan 0.000 0.405 105 H N 2.041 120.994 119.070 -0.195 0.000 2.538 105 H HA 0.575 5.131 4.556 0.001 0.000 0.353 105 H C -1.497 173.495 175.328 -0.560 0.000 1.109 105 H CA -0.258 55.594 56.048 -0.325 0.000 1.192 105 H CB 1.799 31.459 29.762 -0.170 0.000 1.555 105 H HN 0.699 nan 8.280 nan 0.000 0.518 106 Q N 3.650 122.547 119.800 -1.506 0.000 2.347 106 Q HA 0.196 4.537 4.340 0.001 0.000 0.271 106 Q C -1.675 173.721 176.000 -1.006 0.000 1.064 106 Q CA -0.701 54.336 55.803 -1.276 0.000 0.800 106 Q CB 2.378 29.954 28.738 -1.937 0.000 1.304 106 Q HN 0.805 nan 8.270 nan 0.000 0.438 107 D N 1.894 121.985 120.400 -0.514 0.000 2.278 107 D HA 0.409 5.049 4.640 0.001 0.000 0.245 107 D C -1.228 174.954 176.300 -0.196 0.000 1.052 107 D CA -0.133 53.696 54.000 -0.285 0.000 0.834 107 D CB 1.597 42.338 40.800 -0.098 0.000 1.194 107 D HN 0.377 nan 8.370 nan 0.000 0.481 108 T N 2.110 116.502 114.554 -0.271 0.000 2.786 108 T HA 0.425 4.776 4.350 0.001 0.000 0.283 108 T C -0.298 174.333 174.700 -0.114 0.000 0.992 108 T CA -0.605 61.369 62.100 -0.209 0.000 0.954 108 T CB 1.138 69.573 68.868 -0.722 0.000 0.934 108 T HN 0.406 nan 8.240 nan 0.000 0.440 109 S N 2.772 118.515 115.700 0.072 0.000 2.599 109 S HA 0.797 5.268 4.470 0.001 0.000 0.294 109 S C -1.138 173.562 174.600 0.167 0.000 1.094 109 S CA -1.033 57.236 58.200 0.115 0.000 0.931 109 S CB 1.589 64.822 63.200 0.055 0.000 1.093 109 S HN 0.456 nan 8.310 nan 0.000 0.488 110 L N 1.967 123.296 121.223 0.176 0.000 2.294 110 L HA 0.594 4.935 4.340 0.001 0.000 0.283 110 L C -1.156 175.726 176.870 0.020 0.000 1.015 110 L CA -0.135 54.733 54.840 0.047 0.000 0.831 110 L CB 0.896 42.953 42.059 -0.003 0.000 1.217 110 L HN 0.880 nan 8.230 nan 0.000 0.420 111 D N 4.372 124.765 120.400 -0.012 0.000 2.473 111 D HA 0.569 5.210 4.640 0.001 0.000 0.226 111 D C 0.863 177.149 176.300 -0.024 0.000 1.089 111 D CA 0.924 54.917 54.000 -0.011 0.000 0.883 111 D CB 0.670 41.463 40.800 -0.012 0.000 1.029 111 D HN 0.832 nan 8.370 nan 0.000 0.517 112 G N 4.402 113.190 108.800 -0.020 0.000 2.687 112 G HA2 -0.263 3.698 3.960 0.001 0.000 0.303 112 G HA3 -0.263 3.698 3.960 0.001 0.000 0.303 112 G C 0.054 174.927 174.900 -0.044 0.000 1.209 112 G CA 0.543 45.628 45.100 -0.025 0.000 0.968 112 G HN 0.718 nan 8.290 nan 0.000 0.549 116 V N 2.335 122.164 119.914 -0.141 0.000 2.409 116 V HA 0.519 4.640 4.120 0.001 0.000 0.291 116 V C -1.132 174.998 176.094 0.060 0.000 1.020 116 V CA -0.627 61.608 62.300 -0.109 0.000 0.848 116 V CB 1.484 33.292 31.823 -0.025 0.000 0.990 116 V HN 0.375 nan 8.190 nan 0.000 0.430 117 Y N 3.065 123.374 120.300 0.015 0.000 2.331 117 Y HA 0.636 5.186 4.550 0.001 0.000 0.338 117 Y C 0.250 176.135 175.900 -0.026 0.000 0.992 117 Y CA -2.032 56.064 58.100 -0.007 0.000 1.121 117 Y CB 1.605 40.093 38.460 0.046 0.000 1.184 117 Y HN 0.520 nan 8.280 nan 0.000 0.469 118 K N 3.132 123.584 120.400 0.088 0.000 2.450 118 K HA 0.636 4.956 4.320 0.001 0.000 0.257 118 K C -1.102 175.463 176.600 -0.059 0.000 0.953 118 K CA -0.854 55.445 56.287 0.020 0.000 0.844 118 K CB 2.225 34.731 32.500 0.011 0.000 1.103 118 K HN 0.460 nan 8.250 nan 0.000 0.429 119 V N 0.069 119.962 119.914 -0.034 0.000 2.604 119 V HA 0.590 4.711 4.120 0.001 0.000 0.305 119 V C -1.052 175.025 176.094 -0.028 0.000 1.043 119 V CA -0.805 61.441 62.300 -0.088 0.000 0.888 119 V CB 1.563 33.358 31.823 -0.046 0.000 0.995 119 V HN 0.541 nan 8.190 nan 0.000 0.429 120 K N 6.102 126.485 120.400 -0.030 0.000 2.323 120 K HA 0.659 4.979 4.320 0.001 0.000 0.259 120 K C -1.295 175.324 176.600 0.031 0.000 0.947 120 K CA -0.575 55.722 56.287 0.018 0.000 0.819 120 K CB 2.390 34.912 32.500 0.038 0.000 1.109 120 K HN 0.636 nan 8.250 nan 0.000 0.429 121 I N 3.974 124.574 120.570 0.050 0.000 2.465 121 I HA 0.434 4.604 4.170 0.001 0.000 0.291 121 I C -0.423 175.745 176.117 0.085 0.000 1.014 121 I CA -0.832 60.517 61.300 0.081 0.000 1.093 121 I CB 1.477 39.530 38.000 0.088 0.000 1.267 121 I HN 0.445 nan 8.210 nan 0.000 0.431 122 L N 5.257 126.545 121.223 0.108 0.000 2.404 122 L HA 0.671 5.011 4.340 0.001 0.000 0.272 122 L C 0.119 177.092 176.870 0.171 0.000 0.980 122 L CA -0.396 54.510 54.840 0.111 0.000 0.836 122 L CB 2.215 44.318 42.059 0.075 0.000 1.238 122 L HN 0.716 nan 8.230 nan 0.000 0.408 123 G N 1.974 110.900 108.800 0.209 0.000 2.448 123 G HA2 0.709 4.670 3.960 0.001 0.000 0.324 123 G HA3 0.709 4.670 3.960 0.001 0.000 0.324 123 G C -1.260 173.830 174.900 0.316 0.000 1.203 123 G CA -0.416 44.896 45.100 0.354 0.000 0.954 123 G HN 0.695 nan 8.290 nan 0.000 0.480 124 N N -0.579 118.284 118.700 0.272 0.000 2.927 124 N HA 0.302 5.042 4.740 0.001 0.000 0.248 124 N C 0.123 175.644 175.510 0.017 0.000 1.443 124 N CA -0.891 52.259 53.050 0.167 0.000 0.870 124 N CB 0.904 39.454 38.487 0.105 0.000 1.444 124 N HN 0.331 nan 8.380 nan 0.000 0.519 125 N N -1.892 116.846 118.700 0.063 0.000 2.753 125 N HA -0.181 4.559 4.740 0.001 0.000 0.251 125 N C -1.213 174.245 175.510 -0.086 0.000 1.097 125 N CA 0.735 53.796 53.050 0.019 0.000 0.786 125 N CB -1.227 37.326 38.487 0.110 0.000 1.137 125 N HN 0.496 nan 8.380 nan 0.000 0.566 126 F N 1.948 121.908 119.950 0.017 0.000 2.543 126 F HA 0.193 4.720 4.527 0.000 0.000 0.375 126 F C -1.257 174.526 175.800 -0.028 0.000 1.075 126 F CA -1.230 56.741 58.000 -0.048 0.000 1.225 126 F CB 0.047 38.989 39.000 -0.096 0.000 1.099 126 F HN -0.127 nan 8.300 nan 0.000 0.561 127 P HA 0.051 nan 4.420 nan 0.000 0.268 127 P C 0.136 177.479 177.300 0.071 0.000 1.204 127 P CA 0.065 63.209 63.100 0.073 0.000 0.768 127 P CB 0.928 32.657 31.700 0.049 0.000 0.842 128 A N 3.519 126.369 122.820 0.050 0.000 1.978 128 A HA -0.193 4.127 4.320 0.001 0.000 0.220 128 A C 1.479 179.075 177.584 0.020 0.000 1.170 128 A CA 1.958 54.016 52.037 0.035 0.000 0.636 128 A CB -0.920 18.097 19.000 0.028 0.000 0.810 128 A HN 0.645 nan 8.150 nan 0.000 0.448 129 D N -0.758 119.654 120.400 0.019 0.000 2.339 129 D HA 0.202 4.842 4.640 0.001 0.000 0.217 129 D C 0.908 177.212 176.300 0.007 0.000 1.050 129 D CA 0.516 54.523 54.000 0.010 0.000 0.856 129 D CB -0.745 40.062 40.800 0.010 0.000 0.922 129 D HN 0.278 nan 8.370 nan 0.000 0.518 130 G N 1.450 110.259 108.800 0.015 0.000 2.599 130 G HA2 0.307 4.268 3.960 0.001 0.000 0.264 130 G HA3 0.307 4.268 3.960 0.001 0.000 0.264 130 G C -1.371 173.520 174.900 -0.016 0.000 1.200 130 G CA -1.102 44.005 45.100 0.012 0.000 0.896 130 G HN -0.105 nan 8.290 nan 0.000 0.536 131 P HA -0.094 nan 4.420 nan 0.000 0.220 131 P C 1.869 179.108 177.300 -0.102 0.000 1.148 131 P CA 0.532 63.594 63.100 -0.063 0.000 0.803 131 P CB 0.172 31.829 31.700 -0.070 0.000 0.782 132 V N -0.087 119.752 119.914 -0.125 0.000 2.283 132 V HA -0.182 3.939 4.120 0.001 0.000 0.243 132 V C 2.602 178.573 176.094 -0.205 0.000 1.039 132 V CA 1.734 63.892 62.300 -0.237 0.000 1.016 132 V CB -1.035 30.525 31.823 -0.438 0.000 0.650 132 V HN 0.024 nan 8.190 nan 0.000 0.449 133 M N -0.651 118.869 119.600 -0.133 0.000 2.419 133 M HA -0.005 4.475 4.480 0.001 0.000 0.264 133 M C 1.963 178.229 176.300 -0.058 0.000 1.082 133 M CA 1.137 56.385 55.300 -0.087 0.000 1.119 133 M CB -1.004 31.581 32.600 -0.025 0.000 1.398 133 M HN 0.322 nan 8.290 nan 0.000 0.453 134 Q N -0.073 119.696 119.800 -0.052 0.000 2.451 134 Q HA 0.035 4.375 4.340 0.001 0.000 0.206 134 Q C 0.212 176.185 176.000 -0.046 0.000 0.947 134 Q CA 0.052 55.831 55.803 -0.039 0.000 0.937 134 Q CB -0.343 28.376 28.738 -0.031 0.000 1.025 134 Q HN 0.465 nan 8.270 nan 0.000 0.511 135 N N 1.115 119.775 118.700 -0.066 0.000 2.740 135 N HA -0.173 4.567 4.740 0.001 0.000 0.248 135 N C -0.610 174.868 175.510 -0.053 0.000 1.062 135 N CA 0.668 53.681 53.050 -0.061 0.000 0.704 135 N CB -0.739 37.727 38.487 -0.034 0.000 0.968 135 N HN 0.316 nan 8.380 nan 0.000 0.547 136 K N -0.938 119.421 120.400 -0.069 0.000 2.537 136 K HA 0.338 4.659 4.320 0.001 0.000 0.206 136 K C 0.268 176.814 176.600 -0.090 0.000 1.041 136 K CA 0.073 56.322 56.287 -0.064 0.000 1.090 136 K CB 0.770 33.238 32.500 -0.053 0.000 0.833 136 K HN 0.337 nan 8.250 nan 0.000 0.493 137 A N 0.305 123.054 122.820 -0.119 0.000 2.371 137 A HA 0.463 4.784 4.320 0.001 0.000 0.257 137 A C 0.987 178.479 177.584 -0.154 0.000 1.089 137 A CA -0.082 51.852 52.037 -0.171 0.000 0.794 137 A CB 0.503 19.357 19.000 -0.244 0.000 1.029 137 A HN 0.362 nan 8.150 nan 0.000 0.488 138 G N 0.344 109.038 108.800 -0.177 0.000 3.575 138 G HA2 0.562 4.523 3.960 0.001 0.000 0.273 138 G HA3 0.562 4.523 3.960 0.001 0.000 0.273 138 G C 0.727 175.549 174.900 -0.130 0.000 1.053 138 G CA 0.681 45.704 45.100 -0.128 0.000 0.803 138 G HN 2.140 nan 8.290 nan 0.000 0.528 139 G N -1.005 107.659 108.800 -0.226 0.000 2.710 139 G HA2 -0.131 3.829 3.960 0.001 0.000 0.668 139 G HA3 -0.131 3.829 3.960 0.001 0.000 0.668 139 G C -0.614 174.125 174.900 -0.269 0.000 1.320 139 G CA -0.822 44.151 45.100 -0.213 0.000 0.860 139 G HN 0.320 nan 8.290 nan 0.000 0.538 140 W N 0.592 121.927 121.300 0.058 0.000 2.449 140 W HA 0.619 5.279 4.660 -0.000 0.000 0.331 140 W C 0.767 177.331 176.519 0.075 0.000 1.119 140 W CA -0.698 56.687 57.345 0.066 0.000 1.240 140 W CB 0.985 30.471 29.460 0.044 0.000 1.251 140 W HN 0.514 nan 8.180 nan 0.000 0.576 141 E N 2.076 122.494 120.200 0.364 0.000 2.392 141 E HA 0.173 4.524 4.350 0.001 0.000 0.256 141 E C -1.957 174.758 176.600 0.192 0.000 1.145 141 E CA -1.500 55.042 56.400 0.237 0.000 0.929 141 E CB -0.300 29.514 29.700 0.189 0.000 0.998 141 E HN 0.015 nan 8.360 nan 0.000 0.442 142 P HA 0.182 nan 4.420 nan 0.000 0.270 142 P C -0.384 176.948 177.300 0.053 0.000 1.223 142 P CA -0.088 63.062 63.100 0.083 0.000 0.785 142 P CB 0.568 32.305 31.700 0.061 0.000 0.923 143 G N -0.759 108.058 108.800 0.028 0.000 2.694 143 G HA2 0.587 4.547 3.960 0.001 0.000 0.290 143 G HA3 0.587 4.547 3.960 0.001 0.000 0.290 143 G C -1.382 173.522 174.900 0.006 0.000 1.386 143 G CA -0.680 44.415 45.100 -0.008 0.000 0.872 143 G HN 0.730 nan 8.290 nan 0.000 0.475 144 C N -0.570 118.726 119.300 -0.007 0.000 2.408 144 C HA 0.872 5.333 4.460 0.001 0.000 0.321 144 C C -0.398 174.597 174.990 0.010 0.000 1.245 144 C CA -1.073 57.964 59.018 0.032 0.000 1.523 144 C CB 0.984 28.750 27.740 0.043 0.000 2.178 144 C HN 0.883 nan 8.230 nan 0.000 0.488 145 E N 2.552 122.760 120.200 0.014 0.000 2.199 145 E HA 0.694 5.045 4.350 0.001 0.000 0.269 145 E C -0.744 175.812 176.600 -0.073 0.000 0.899 145 E CA -0.709 55.651 56.400 -0.065 0.000 0.772 145 E CB 1.442 31.053 29.700 -0.149 0.000 1.155 145 E HN 0.850 nan 8.360 nan 0.000 0.408 146 I N 1.452 121.947 120.570 -0.125 0.000 2.385 146 I HA 0.484 4.655 4.170 0.001 0.000 0.294 146 I C -1.284 174.558 176.117 -0.459 0.000 0.988 146 I CA -0.897 60.182 61.300 -0.368 0.000 1.265 146 I CB 0.843 38.748 38.000 -0.158 0.000 1.388 146 I HN 0.299 nan 8.210 nan 0.000 0.480 147 L N 7.360 128.103 121.223 -0.800 0.000 2.408 147 L HA 0.677 5.018 4.340 0.001 0.000 0.268 147 L C -0.924 175.611 176.870 -0.559 0.000 0.986 147 L CA -0.412 54.026 54.840 -0.670 0.000 0.820 147 L CB 1.937 43.569 42.059 -0.711 0.000 1.303 147 L HN 0.743 nan 8.230 nan 0.000 0.411 148 Y N -1.013 119.079 120.300 -0.347 0.000 2.641 148 Y HA 0.487 5.037 4.550 0.001 0.000 0.333 148 Y C -0.798 175.047 175.900 -0.091 0.000 1.174 148 Y CA -1.240 56.773 58.100 -0.144 0.000 1.057 148 Y CB 1.032 39.533 38.460 0.068 0.000 1.322 148 Y HN 0.599 nan 8.280 nan 0.000 0.457 149 E N 1.774 122.028 120.200 0.091 0.000 2.360 149 E HA 0.440 4.791 4.350 0.001 0.000 0.269 149 E C -1.368 175.286 176.600 0.089 0.000 1.022 149 E CA -0.478 55.924 56.400 0.003 0.000 0.887 149 E CB 1.387 31.102 29.700 0.025 0.000 0.990 149 E HN 0.784 nan 8.360 nan 0.000 0.426 150 V N 3.603 123.515 119.914 -0.002 0.000 2.733 150 V HA 0.241 4.361 4.120 0.001 0.000 0.306 150 V C -1.123 174.979 176.094 0.014 0.000 1.084 150 V CA -0.476 61.850 62.300 0.044 0.000 0.905 150 V CB 1.810 33.681 31.823 0.080 0.000 1.010 150 V HN 0.927 nan 8.190 nan 0.000 0.424 151 D N 4.188 124.605 120.400 0.030 0.000 2.945 151 D HA -0.169 4.471 4.640 0.001 0.000 0.225 151 D C 1.149 177.463 176.300 0.023 0.000 1.158 151 D CA 2.009 56.024 54.000 0.025 0.000 0.805 151 D CB -1.386 39.427 40.800 0.022 0.000 1.098 151 D HN 2.125 nan 8.370 nan 0.000 0.426 152 G N -1.853 106.960 108.800 0.021 0.000 2.148 152 G HA2 -0.171 3.789 3.960 0.001 0.000 0.254 152 G HA3 -0.171 3.789 3.960 0.001 0.000 0.254 152 G C 0.430 175.350 174.900 0.033 0.000 0.981 152 G CA 1.202 46.319 45.100 0.029 0.000 0.670 152 G HN 1.296 nan 8.290 nan 0.000 0.528 153 V N -3.201 116.708 119.914 -0.009 0.000 3.164 153 V HA 0.922 5.042 4.120 0.001 0.000 0.313 153 V C -0.006 175.951 176.094 -0.228 0.000 1.188 153 V CA -1.522 60.752 62.300 -0.045 0.000 1.058 153 V CB 2.036 33.879 31.823 0.034 0.000 1.110 153 V HN 0.781 nan 8.190 nan 0.000 0.453 154 L N 2.264 123.235 121.223 -0.419 0.000 2.272 154 L HA 0.749 5.089 4.340 0.001 0.000 0.289 154 L C -0.172 176.580 176.870 -0.198 0.000 1.032 154 L CA -0.016 54.533 54.840 -0.486 0.000 0.810 154 L CB 0.727 42.191 42.059 -0.992 0.000 1.205 154 L HN 1.132 nan 8.230 nan 0.000 0.422 155 C N 4.219 123.334 119.300 -0.308 0.000 2.366 155 C HA 0.962 5.423 4.460 0.001 0.000 0.345 155 C C 0.410 175.179 174.990 -0.369 0.000 1.209 155 C CA 0.056 58.864 59.018 -0.349 0.000 2.050 155 C CB 0.210 27.648 27.740 -0.503 0.000 2.359 155 C HN 1.012 nan 8.230 nan 0.000 0.527 156 G N 4.584 113.248 108.800 -0.226 0.000 2.591 156 G HA2 0.647 4.607 3.960 0.001 0.000 0.306 156 G HA3 0.647 4.607 3.960 0.001 0.000 0.306 156 G C -1.718 173.069 174.900 -0.189 0.000 1.334 156 G CA -0.127 44.884 45.100 -0.148 0.000 0.981 156 G HN 0.791 nan 8.290 nan 0.000 0.491 157 Q N 0.055 119.757 119.800 -0.162 0.000 2.305 157 Q HA 0.645 4.986 4.340 0.001 0.000 0.271 157 Q C -0.817 175.098 176.000 -0.143 0.000 1.046 157 Q CA -0.729 54.982 55.803 -0.153 0.000 0.798 157 Q CB 2.387 31.090 28.738 -0.058 0.000 1.286 157 Q HN 0.897 nan 8.270 nan 0.000 0.435 158 S N 1.867 117.450 115.700 -0.194 0.000 2.550 158 S HA 0.722 5.193 4.470 0.001 0.000 0.270 158 S C -1.212 173.277 174.600 -0.185 0.000 1.145 158 S CA -0.769 57.330 58.200 -0.169 0.000 0.852 158 S CB 1.223 64.297 63.200 -0.209 0.000 1.119 158 S HN 0.460 nan 8.310 nan 0.000 0.465 159 L N 2.235 123.379 121.223 -0.132 0.000 2.329 159 L HA 0.647 4.987 4.340 0.001 0.000 0.279 159 L C -0.278 176.525 176.870 -0.112 0.000 1.014 159 L CA -0.582 54.187 54.840 -0.119 0.000 0.814 159 L CB 1.728 43.747 42.059 -0.067 0.000 1.257 159 L HN 0.627 nan 8.230 nan 0.000 0.424 160 M N 2.200 121.732 119.600 -0.113 0.000 2.644 160 M HA 0.732 5.212 4.480 0.001 0.000 0.304 160 M C -0.774 175.631 176.300 0.175 0.000 1.215 160 M CA -0.649 54.626 55.300 -0.042 0.000 0.871 160 M CB 2.618 35.028 32.600 -0.318 0.000 1.740 160 M HN 0.626 nan 8.290 nan 0.000 0.464 161 A N 2.296 125.325 122.820 0.349 0.000 2.357 161 A HA 0.704 5.025 4.320 0.001 0.000 0.295 161 A C -1.569 176.289 177.584 0.458 0.000 1.121 161 A CA -0.583 51.669 52.037 0.359 0.000 0.742 161 A CB 1.018 20.123 19.000 0.176 0.000 1.181 161 A HN 0.717 nan 8.150 nan 0.000 0.454 162 L N 2.245 123.605 121.223 0.228 0.000 2.290 162 L HA 0.390 4.730 4.340 0.001 0.000 0.284 162 L C 0.232 177.027 176.870 -0.125 0.000 1.078 162 L CA 0.097 54.787 54.840 -0.250 0.000 0.815 162 L CB 0.683 42.453 42.059 -0.483 0.000 1.162 162 L HN 0.638 nan 8.230 nan 0.000 0.435 163 K N 4.362 124.638 120.400 -0.206 0.000 2.368 163 K HA 0.328 4.648 4.320 0.001 0.000 0.282 163 K C -0.851 175.601 176.600 -0.247 0.000 1.035 163 K CA -0.298 55.821 56.287 -0.281 0.000 0.973 163 K CB 0.443 32.822 32.500 -0.202 0.000 0.957 163 K HN 0.612 nan 8.250 nan 0.000 0.474 164 C N 3.702 122.851 119.300 -0.252 0.000 2.667 164 C HA 0.445 4.905 4.460 0.001 0.000 0.323 164 C C -2.308 172.602 174.990 -0.133 0.000 1.214 164 C CA -1.913 57.009 59.018 -0.160 0.000 1.721 164 C CB 1.268 28.941 27.740 -0.112 0.000 2.275 164 C HN 0.648 nan 8.230 nan 0.000 0.491 165 P HA 0.244 nan 4.420 nan 0.000 0.264 165 P C 0.636 177.900 177.300 -0.060 0.000 1.183 165 P CA 1.738 64.798 63.100 -0.068 0.000 0.763 165 P CB 0.150 31.820 31.700 -0.049 0.000 0.807 166 G N 2.307 111.076 108.800 -0.051 0.000 2.137 166 G HA2 -0.034 3.927 3.960 0.001 0.000 0.237 166 G HA3 -0.034 3.927 3.960 0.001 0.000 0.237 166 G C 0.749 175.625 174.900 -0.041 0.000 1.002 166 G CA 0.300 45.378 45.100 -0.037 0.000 0.702 166 G HN 1.061 nan 8.290 nan 0.000 0.515 167 G N -1.319 107.439 108.800 -0.069 0.000 2.176 167 G HA2 -0.257 3.703 3.960 0.001 0.000 0.252 167 G HA3 -0.257 3.703 3.960 0.001 0.000 0.252 167 G C 0.385 175.231 174.900 -0.089 0.000 1.024 167 G CA 1.171 46.226 45.100 -0.075 0.000 0.755 167 G HN 0.972 nan 8.290 nan 0.000 0.507 168 R N -1.032 119.388 120.500 -0.133 0.000 2.691 168 R HA 0.711 5.052 4.340 0.001 0.000 0.259 168 R C -0.454 175.696 176.300 -0.250 0.000 1.048 168 R CA -0.729 55.322 56.100 -0.082 0.000 1.086 168 R CB 0.864 31.148 30.300 -0.027 0.000 1.166 168 R HN 0.448 nan 8.270 nan 0.000 0.526 169 H N -0.246 118.830 119.070 0.010 0.000 2.690 169 H HA 0.402 4.959 4.556 0.001 0.000 0.368 169 H C -1.305 174.041 175.328 0.030 0.000 1.150 169 H CA -0.744 55.314 56.048 0.017 0.000 1.174 169 H CB 1.831 31.612 29.762 0.031 0.000 1.684 169 H HN 0.150 nan 8.280 nan 0.000 0.538 170 L N 3.180 124.499 121.223 0.160 0.000 2.343 170 L HA 0.389 4.729 4.340 0.001 0.000 0.278 170 L C -0.690 176.296 176.870 0.193 0.000 0.996 170 L CA -0.604 54.327 54.840 0.151 0.000 0.831 170 L CB 0.543 42.683 42.059 0.135 0.000 1.232 170 L HN 0.826 nan 8.230 nan 0.000 0.413 171 N N 4.013 122.801 118.700 0.146 0.000 2.476 171 N HA 0.713 5.454 4.740 0.001 0.000 0.275 171 N C -0.677 174.851 175.510 0.030 0.000 1.190 171 N CA -0.326 52.788 53.050 0.107 0.000 0.977 171 N CB 1.500 40.020 38.487 0.055 0.000 1.200 171 N HN 0.725 nan 8.380 nan 0.000 0.515 172 C N -1.893 117.366 119.300 -0.068 0.000 3.288 172 C HA 0.755 5.215 4.460 0.001 0.000 0.318 172 C C -0.821 174.043 174.990 -0.210 0.000 1.356 172 C CA -1.218 57.646 59.018 -0.257 0.000 1.359 172 C CB 1.048 28.359 27.740 -0.715 0.000 1.688 172 C HN 1.026 nan 8.230 nan 0.000 0.467 173 R N 0.996 121.372 120.500 -0.207 0.000 2.534 173 R HA 0.789 5.129 4.340 0.001 0.000 0.301 173 R C -1.801 174.352 176.300 -0.246 0.000 0.961 173 R CA -0.588 55.381 56.100 -0.219 0.000 0.871 173 R CB 1.105 31.298 30.300 -0.180 0.000 1.170 173 R HN 0.757 nan 8.270 nan 0.000 0.446 174 L N 4.965 126.000 121.223 -0.314 0.000 2.272 174 L HA 0.360 4.701 4.340 0.001 0.000 0.289 174 L C -0.301 176.372 176.870 -0.328 0.000 1.032 174 L CA -0.181 54.509 54.840 -0.249 0.000 0.810 174 L CB 1.325 43.221 42.059 -0.273 0.000 1.205 174 L HN 0.528 nan 8.230 nan 0.000 0.422 175 H N 2.548 121.567 119.070 -0.084 0.000 2.623 175 H HA 0.489 5.046 4.556 0.001 0.000 0.299 175 H C -0.726 174.536 175.328 -0.111 0.000 1.052 175 H CA -0.402 55.601 56.048 -0.076 0.000 1.231 175 H CB 1.025 30.772 29.762 -0.025 0.000 1.389 175 H HN 0.481 nan 8.280 nan 0.000 0.469 176 T N 2.632 117.117 114.554 -0.114 0.000 2.863 176 T HA 0.330 4.680 4.350 0.001 0.000 0.285 176 T C 0.261 174.765 174.700 -0.326 0.000 1.009 176 T CA -0.666 61.270 62.100 -0.275 0.000 0.989 176 T CB 2.074 70.617 68.868 -0.542 0.000 1.004 176 T HN 0.394 nan 8.240 nan 0.000 0.455 177 T N 2.701 117.077 114.554 -0.297 0.000 2.812 177 T HA 0.512 4.862 4.350 0.001 0.000 0.282 177 T C -1.256 173.315 174.700 -0.215 0.000 0.990 177 T CA -0.527 61.442 62.100 -0.219 0.000 0.960 177 T CB 0.412 69.246 68.868 -0.057 0.000 0.948 177 T HN 0.425 nan 8.240 nan 0.000 0.438 178 Y N 2.165 122.530 120.300 0.108 0.000 2.331 178 Y HA 0.560 5.110 4.550 0.000 0.000 0.338 178 Y C 0.885 176.943 175.900 0.264 0.000 0.992 178 Y CA -1.059 57.199 58.100 0.262 0.000 1.121 178 Y CB 1.112 39.734 38.460 0.270 0.000 1.184 178 Y HN 0.297 nan 8.280 nan 0.000 0.469 179 R N 1.809 122.598 120.500 0.481 0.000 2.388 179 R HA 0.375 4.715 4.340 0.001 0.000 0.314 179 R C -0.438 176.057 176.300 0.324 0.000 0.959 179 R CA -0.655 55.660 56.100 0.358 0.000 0.851 179 R CB 1.875 32.316 30.300 0.235 0.000 1.168 179 R HN 0.623 nan 8.270 nan 0.000 0.472 180 S N 1.399 117.220 115.700 0.200 0.000 2.572 180 S HA 0.051 4.521 4.470 0.001 0.000 0.279 180 S C 0.911 175.519 174.600 0.013 0.000 1.341 180 S CA -0.111 58.044 58.200 -0.074 0.000 1.043 180 S CB 0.671 63.605 63.200 -0.444 0.000 0.887 180 S HN 0.568 nan 8.310 nan 0.000 0.516 181 K N 1.703 122.097 120.400 -0.010 0.000 2.426 181 K HA 0.132 4.452 4.320 0.001 0.000 0.193 181 K C 0.316 176.901 176.600 -0.025 0.000 1.028 181 K CA 0.364 56.651 56.287 -0.001 0.000 1.047 181 K CB 0.168 32.669 32.500 0.000 0.000 0.821 181 K HN 0.451 nan 8.250 nan 0.000 0.513 182 K N 2.086 122.446 120.400 -0.067 0.000 2.185 182 K HA 0.152 4.472 4.320 0.001 0.000 0.271 182 K C -2.411 174.165 176.600 -0.040 0.000 1.013 182 K CA -1.816 54.434 56.287 -0.062 0.000 0.943 182 K CB 0.603 33.041 32.500 -0.103 0.000 0.998 182 K HN -0.092 nan 8.250 nan 0.000 0.468 183 P HA 0.001 nan 4.420 nan 0.000 0.272 183 P C -0.105 177.194 177.300 -0.001 0.000 1.223 183 P CA 0.016 63.115 63.100 -0.002 0.000 0.784 183 P CB 0.973 32.674 31.700 0.001 0.000 0.923 184 A N 2.825 125.658 122.820 0.022 0.000 1.986 184 A HA -0.203 4.118 4.320 0.001 0.000 0.220 184 A C 2.161 179.757 177.584 0.020 0.000 1.171 184 A CA 2.321 54.380 52.037 0.037 0.000 0.640 184 A CB -1.724 17.306 19.000 0.050 0.000 0.811 184 A HN 0.672 nan 8.150 nan 0.000 0.451 185 S N -0.347 115.360 115.700 0.012 0.000 2.469 185 S HA 0.123 4.593 4.470 0.001 0.000 0.238 185 S C 1.683 176.281 174.600 -0.003 0.000 0.998 185 S CA 1.085 59.289 58.200 0.006 0.000 0.957 185 S CB -0.382 62.821 63.200 0.006 0.000 0.764 185 S HN 0.916 nan 8.310 nan 0.000 0.514 186 A N 0.354 123.166 122.820 -0.013 0.000 2.238 186 A HA 0.502 4.823 4.320 0.001 0.000 0.210 186 A C 0.477 178.037 177.584 -0.040 0.000 1.179 186 A CA -0.052 51.969 52.037 -0.025 0.000 0.827 186 A CB -0.024 18.957 19.000 -0.031 0.000 0.856 186 A HN 0.395 nan 8.150 nan 0.000 0.488 187 L N -0.196 121.005 121.223 -0.037 0.000 2.334 187 L HA 0.451 4.792 4.340 0.001 0.000 0.272 187 L C 0.141 177.001 176.870 -0.017 0.000 1.020 187 L CA -0.549 54.262 54.840 -0.049 0.000 0.812 187 L CB 1.077 43.101 42.059 -0.058 0.000 1.264 187 L HN -0.003 nan 8.230 nan 0.000 0.439 188 K N 3.047 123.429 120.400 -0.029 0.000 2.267 188 K HA 0.300 4.620 4.320 0.001 0.000 0.282 188 K C -0.677 175.924 176.600 0.002 0.000 1.078 188 K CA -0.563 55.716 56.287 -0.014 0.000 0.903 188 K CB 0.673 33.155 32.500 -0.030 0.000 1.111 188 K HN 0.424 nan 8.250 nan 0.000 0.475 189 M N 6.355 125.971 119.600 0.027 0.000 2.188 189 M HA 0.210 4.690 4.480 0.001 0.000 0.354 189 M C -1.913 174.398 176.300 0.019 0.000 1.342 189 M CA -2.553 52.766 55.300 0.032 0.000 1.117 189 M CB 0.274 32.892 32.600 0.031 0.000 1.670 189 M HN 0.257 nan 8.290 nan 0.000 0.466 190 P HA 0.129 nan 4.420 nan 0.000 0.272 190 P C -0.257 177.117 177.300 0.123 0.000 1.223 190 P CA -0.139 62.974 63.100 0.023 0.000 0.784 190 P CB 0.927 32.617 31.700 -0.017 0.000 0.923 191 E N 0.762 121.073 120.200 0.185 0.000 2.376 191 E HA 0.108 4.458 4.350 0.001 0.000 0.254 191 E C 0.015 176.848 176.600 0.388 0.000 1.213 191 E CA -0.634 55.938 56.400 0.286 0.000 0.945 191 E CB 0.253 30.148 29.700 0.325 0.000 1.057 191 E HN 0.400 nan 8.360 nan 0.000 0.479 192 F N 3.048 123.136 119.950 0.230 0.000 2.604 192 F HA -0.119 4.408 4.527 0.000 0.000 0.393 192 F C 0.766 176.651 175.800 0.140 0.000 1.043 192 F CA 0.921 58.997 58.000 0.127 0.000 1.227 192 F CB 0.137 39.159 39.000 0.038 0.000 1.016 192 F HN 0.347 nan 8.300 nan 0.000 0.556 193 H N 3.895 122.621 119.070 -0.574 0.000 2.933 193 H HA 0.433 4.989 4.556 0.001 0.000 0.310 193 H C -1.870 172.946 175.328 -0.853 0.000 1.351 193 H CA -1.251 54.487 56.048 -0.517 0.000 1.137 193 H CB 0.702 30.277 29.762 -0.312 0.000 1.853 193 H HN 0.434 nan 8.280 nan 0.000 0.539 194 F N -0.093 119.801 119.950 -0.094 0.000 2.522 194 F HA 0.453 4.982 4.527 0.003 0.000 0.324 194 F C 0.324 176.072 175.800 -0.086 0.000 1.077 194 F CA -0.734 57.188 58.000 -0.131 0.000 0.944 194 F CB 2.254 41.242 39.000 -0.020 0.000 1.175 194 F HN 0.525 nan 8.300 nan 0.000 0.468 195 E N 1.623 121.872 120.200 0.082 0.000 2.216 195 E HA 0.219 4.569 4.350 0.001 0.000 0.260 195 E C -1.614 175.057 176.600 0.119 0.000 0.880 195 E CA -0.795 55.632 56.400 0.045 0.000 0.765 195 E CB 1.026 30.757 29.700 0.052 0.000 1.174 195 E HN 0.489 nan 8.360 nan 0.000 0.417 196 D N 2.721 123.128 120.400 0.011 0.000 2.256 196 D HA 0.269 4.910 4.640 0.001 0.000 0.250 196 D C -0.461 175.789 176.300 -0.083 0.000 1.093 196 D CA 0.204 54.207 54.000 0.005 0.000 0.882 196 D CB 0.819 41.594 40.800 -0.041 0.000 1.185 196 D HN 0.433 nan 8.370 nan 0.000 0.437 197 H N 1.250 120.265 119.070 -0.090 0.000 2.851 197 H HA 0.451 5.007 4.556 0.000 0.000 0.372 197 H C -0.472 174.805 175.328 -0.085 0.000 1.158 197 H CA -0.682 55.298 56.048 -0.113 0.000 1.159 197 H CB 2.833 32.506 29.762 -0.148 0.000 1.757 197 H HN 0.196 nan 8.280 nan 0.000 0.546 198 R N 3.170 123.666 120.500 -0.007 0.000 2.514 198 R HA 0.419 4.759 4.340 0.001 0.000 0.296 198 R C -1.534 174.743 176.300 -0.039 0.000 1.012 198 R CA -0.551 55.556 56.100 0.011 0.000 0.897 198 R CB 1.092 31.413 30.300 0.034 0.000 1.184 198 R HN 0.522 nan 8.270 nan 0.000 0.440 199 I N 3.383 123.981 120.570 0.046 0.000 2.378 199 I HA 0.350 4.520 4.170 0.001 0.000 0.291 199 I C -0.393 175.829 176.117 0.174 0.000 0.992 199 I CA -0.588 60.751 61.300 0.064 0.000 1.154 199 I CB 2.078 40.122 38.000 0.073 0.000 1.315 199 I HN 0.492 nan 8.210 nan 0.000 0.448 200 E N 5.285 125.605 120.200 0.201 0.000 2.234 200 E HA 0.614 4.964 4.350 0.001 0.000 0.266 200 E C -1.419 175.306 176.600 0.209 0.000 0.877 200 E CA -0.730 55.810 56.400 0.233 0.000 0.758 200 E CB 3.319 33.195 29.700 0.293 0.000 1.170 200 E HN 0.215 nan 8.360 nan 0.000 0.415 201 V N 2.850 122.868 119.914 0.173 0.000 2.680 201 V HA 0.398 4.519 4.120 0.001 0.000 0.309 201 V C -0.686 175.500 176.094 0.153 0.000 1.052 201 V CA -0.829 61.571 62.300 0.167 0.000 0.908 201 V CB 1.968 33.881 31.823 0.150 0.000 1.001 201 V HN 0.570 nan 8.190 nan 0.000 0.431 202 K N 2.683 123.184 120.400 0.169 0.000 2.376 202 K HA 0.455 4.775 4.320 0.001 0.000 0.257 202 K C -0.672 176.030 176.600 0.169 0.000 0.939 202 K CA -0.543 55.824 56.287 0.135 0.000 0.809 202 K CB 2.481 35.033 32.500 0.086 0.000 1.121 202 K HN 0.699 nan 8.250 nan 0.000 0.425 203 E N 3.409 123.685 120.200 0.127 0.000 1.996 203 E HA 0.053 4.403 4.350 0.001 0.000 0.280 203 E C 0.368 176.918 176.600 -0.084 0.000 1.092 203 E CA -0.262 56.137 56.400 -0.002 0.000 0.862 203 E CB 0.624 30.338 29.700 0.025 0.000 1.066 203 E HN 0.392 nan 8.360 nan 0.000 0.396 204 V N 3.990 123.834 119.914 -0.116 0.000 2.283 204 V HA -0.132 3.989 4.120 0.001 0.000 0.243 204 V C 0.954 176.993 176.094 -0.091 0.000 1.039 204 V CA 1.302 63.558 62.300 -0.074 0.000 1.016 204 V CB -0.199 31.599 31.823 -0.042 0.000 0.650 204 V HN 0.677 nan 8.190 nan 0.000 0.449 205 Q N 0.094 119.818 119.800 -0.126 0.000 2.323 205 Q HA 0.251 4.591 4.340 0.001 0.000 0.271 205 Q C -0.754 175.135 176.000 -0.185 0.000 1.048 205 Q CA -0.817 54.933 55.803 -0.088 0.000 0.792 205 Q CB 1.460 30.230 28.738 0.052 0.000 1.280 205 Q HN 0.147 nan 8.270 nan 0.000 0.441 206 K N 1.608 121.940 120.400 -0.114 0.000 2.404 206 K HA -0.094 4.226 4.320 0.001 0.000 0.271 206 K C 0.698 177.245 176.600 -0.088 0.000 1.130 206 K CA 1.589 57.821 56.287 -0.092 0.000 1.181 206 K CB -0.356 32.121 32.500 -0.039 0.000 0.840 206 K HN 1.003 nan 8.250 nan 0.000 0.483 207 G N 3.465 112.220 108.800 -0.075 0.000 2.175 207 G HA2 -0.314 3.647 3.960 0.001 0.000 0.265 207 G HA3 -0.314 3.647 3.960 0.001 0.000 0.265 207 G C 0.841 175.753 174.900 0.020 0.000 0.979 207 G CA 0.865 46.003 45.100 0.063 0.000 0.663 207 G HN 0.611 nan 8.290 nan 0.000 0.533 208 K N -1.050 119.246 120.400 -0.174 0.000 2.485 208 K HA 0.174 4.495 4.320 0.001 0.000 0.200 208 K C 0.235 176.583 176.600 -0.419 0.000 1.344 208 K CA 0.534 56.685 56.287 -0.227 0.000 0.948 208 K CB 0.676 33.062 32.500 -0.191 0.000 1.454 208 K HN 0.516 nan 8.250 nan 0.000 0.502 209 H N -0.544 118.333 119.070 -0.321 0.000 2.547 209 H HA 0.428 4.985 4.556 0.001 0.000 0.342 209 H C -1.339 173.715 175.328 -0.457 0.000 1.048 209 H CA -0.464 55.444 56.048 -0.234 0.000 1.204 209 H CB 1.194 30.876 29.762 -0.133 0.000 1.493 209 H HN -0.082 nan 8.280 nan 0.000 0.511 210 Y N 0.415 120.796 120.300 0.135 0.000 2.553 210 Y HA 0.366 4.917 4.550 0.001 0.000 0.347 210 Y C -0.200 175.756 175.900 0.094 0.000 1.019 210 Y CA -0.972 57.184 58.100 0.094 0.000 1.032 210 Y CB 2.037 40.539 38.460 0.071 0.000 1.284 210 Y HN 0.533 nan 8.280 nan 0.000 0.466 211 E N 1.443 121.789 120.200 0.245 0.000 2.238 211 E HA 0.442 4.792 4.350 0.001 0.000 0.267 211 E C -1.489 175.217 176.600 0.177 0.000 0.887 211 E CA -1.090 55.413 56.400 0.172 0.000 0.769 211 E CB 2.756 32.526 29.700 0.115 0.000 1.187 211 E HN 0.477 nan 8.360 nan 0.000 0.416 212 Q N 2.466 122.360 119.800 0.156 0.000 2.305 212 Q HA 0.320 4.660 4.340 0.001 0.000 0.271 212 Q C -2.011 174.093 176.000 0.173 0.000 1.046 212 Q CA -0.827 55.070 55.803 0.157 0.000 0.798 212 Q CB 1.665 30.478 28.738 0.125 0.000 1.286 212 Q HN 0.619 nan 8.270 nan 0.000 0.435 213 Y N 2.091 122.422 120.300 0.051 0.000 2.429 213 Y HA 0.586 5.136 4.550 0.000 0.000 0.342 213 Y C -1.466 174.454 175.900 0.033 0.000 1.004 213 Y CA -0.600 57.517 58.100 0.027 0.000 1.075 213 Y CB 1.831 40.306 38.460 0.025 0.000 1.214 213 Y HN 0.711 nan 8.280 nan 0.000 0.455 214 E N 4.264 124.030 120.200 -0.724 0.000 2.308 214 E HA 0.748 5.099 4.350 0.001 0.000 0.275 214 E C -1.950 174.181 176.600 -0.780 0.000 0.890 214 E CA -1.026 54.955 56.400 -0.698 0.000 0.754 214 E CB 1.631 31.180 29.700 -0.252 0.000 1.207 214 E HN 0.889 nan 8.360 nan 0.000 0.426 215 A N 2.593 125.025 122.820 -0.646 0.000 2.342 215 A HA 0.887 5.207 4.320 0.001 0.000 0.323 215 A C -1.104 176.291 177.584 -0.314 0.000 1.125 215 A CA -0.136 51.697 52.037 -0.340 0.000 0.785 215 A CB 1.580 20.484 19.000 -0.160 0.000 1.221 215 A HN 0.600 nan 8.150 nan 0.000 0.463 216 A N 1.664 124.293 122.820 -0.318 0.000 2.427 216 A HA 0.701 5.021 4.320 0.001 0.000 0.298 216 A C -1.248 176.135 177.584 -0.335 0.000 1.036 216 A CA -0.418 51.309 52.037 -0.515 0.000 0.701 216 A CB 1.473 19.972 19.000 -0.835 0.000 1.250 216 A HN 1.304 nan 8.150 nan 0.000 0.412 217 V N 1.184 120.909 119.914 -0.315 0.000 2.638 217 V HA 0.761 4.881 4.120 0.001 0.000 0.306 217 V C 0.283 176.210 176.094 -0.277 0.000 1.052 217 V CA -0.349 61.803 62.300 -0.245 0.000 0.885 217 V CB 1.745 33.480 31.823 -0.147 0.000 0.999 217 V HN 1.408 nan 8.190 nan 0.000 0.424 218 A N 5.631 128.202 122.820 -0.414 0.000 2.292 218 A HA 0.985 5.305 4.320 0.001 0.000 0.319 218 A C -0.090 177.316 177.584 -0.296 0.000 1.206 218 A CA -0.578 51.202 52.037 -0.428 0.000 0.835 218 A CB 0.830 19.221 19.000 -1.014 0.000 1.164 218 A HN 1.037 nan 8.150 nan 0.000 0.505 219 R N 0.864 121.278 120.500 -0.144 0.000 2.733 219 R HA 0.648 4.989 4.340 0.001 0.000 0.272 219 R C -1.626 174.668 176.300 -0.010 0.000 1.029 219 R CA -0.842 55.184 56.100 -0.123 0.000 0.888 219 R CB 0.558 30.851 30.300 -0.012 0.000 1.251 219 R HN 0.450 nan 8.270 nan 0.000 0.464 223 A N 1.283 124.102 122.820 -0.002 0.000 1.902 223 A HA 0.296 4.616 4.320 0.001 0.000 0.217 223 A C 1.345 178.923 177.584 -0.010 0.000 1.181 223 A CA 1.875 53.903 52.037 -0.015 0.000 0.623 223 A CB -0.141 18.834 19.000 -0.042 0.000 0.818 223 A HN 0.251 nan 8.150 nan 0.000 0.443 224 A N 1.217 124.032 122.820 -0.009 0.000 2.316 224 A HA 0.599 4.919 4.320 0.001 0.000 0.324 224 A C -2.269 175.325 177.584 0.018 0.000 1.375 224 A CA -1.412 50.625 52.037 0.000 0.000 0.882 224 A CB 0.054 19.049 19.000 -0.008 0.000 1.152 224 A HN 0.343 nan 8.150 nan 0.000 0.512 225 P HA 0.345 nan 4.420 nan 0.000 0.276 225 P C 0.004 177.316 177.300 0.020 0.000 1.244 225 P CA -0.203 62.910 63.100 0.023 0.000 0.801 225 P CB 1.397 33.107 31.700 0.017 0.000 1.006 226 S N 0.270 115.983 115.700 0.021 0.000 2.585 226 S HA 0.210 4.680 4.470 0.001 0.000 0.277 226 S C 0.877 175.482 174.600 0.008 0.000 1.241 226 S CA -0.574 57.637 58.200 0.017 0.000 1.041 226 S CB 0.550 63.764 63.200 0.023 0.000 0.987 226 S HN 0.374 nan 8.310 nan 0.000 0.512 227 K N 2.637 123.039 120.400 0.003 0.000 2.334 227 K HA 0.279 4.600 4.320 0.001 0.000 0.195 227 K C 1.142 177.738 176.600 -0.007 0.000 1.045 227 K CA 0.332 56.618 56.287 -0.002 0.000 1.004 227 K CB -0.018 32.479 32.500 -0.005 0.000 0.837 227 K HN 0.573 nan 8.250 nan 0.000 0.510 228 L N 0.013 121.230 121.223 -0.009 0.000 2.591 228 L HA 0.139 4.480 4.340 0.001 0.000 0.228 228 L C 0.819 177.680 176.870 -0.015 0.000 1.133 228 L CA 0.228 55.056 54.840 -0.020 0.000 0.880 228 L CB 0.199 42.237 42.059 -0.036 0.000 1.033 228 L HN 0.330 nan 8.230 nan 0.000 0.450 229 G N -0.243 108.555 108.800 -0.003 0.000 2.160 229 G HA2 -0.296 3.664 3.960 0.001 0.000 0.244 229 G HA3 -0.296 3.664 3.960 0.001 0.000 0.244 229 G C 0.159 175.057 174.900 -0.005 0.000 1.022 229 G CA -0.011 45.087 45.100 -0.005 0.000 0.741 229 G HN 0.506 nan 8.290 nan 0.000 0.508 230 H N 0.491 119.467 119.070 -0.156 0.000 2.496 230 H HA 0.450 5.007 4.556 0.000 0.000 0.342 230 H C 1.267 176.435 175.328 -0.266 0.000 1.170 230 H CA -0.295 55.568 56.048 -0.309 0.000 1.274 230 H CB 0.779 30.359 29.762 -0.303 0.000 1.538 230 H HN 0.553 nan 8.280 nan 0.000 0.542 231 H N 0.000 118.703 119.070 -0.611 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 55.740 56.048 -0.514 0.000 1.023 231 H CB 0.000 29.178 29.762 -0.973 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496