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_H 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 0.000 174.694 174.600 0.157 0.000 1.055 66 S CA 0.000 58.250 58.200 0.083 0.000 1.107 66 S CB 0.000 63.371 63.200 0.285 0.000 0.593 67 K N 0.729 121.117 120.400 -0.019 0.000 2.486 67 K HA 0.087 4.407 4.320 0.000 0.000 0.194 67 K C 1.524 177.957 176.600 -0.278 0.000 1.033 67 K CA 0.675 56.679 56.287 -0.472 0.000 1.004 67 K CB -0.394 31.209 32.500 -1.494 0.000 0.798 67 K HN 0.546 nan 8.250 nan 0.000 0.495 68 T N 0.545 115.171 114.554 0.119 0.000 2.995 68 T HA -0.015 4.335 4.350 0.000 0.000 0.269 68 T C 0.469 175.056 174.700 -0.189 0.000 1.091 68 T CA 0.696 62.831 62.100 0.058 0.000 1.128 68 T CB -0.155 68.745 68.868 0.053 0.000 0.891 68 T HN 0.065 nan 8.240 nan 0.000 0.492 69 F N 1.911 121.926 119.950 0.109 0.000 2.509 69 F HA 0.486 5.014 4.527 0.000 0.000 0.344 69 F C -0.033 175.773 175.800 0.010 0.000 1.197 69 F CA -0.840 57.200 58.000 0.067 0.000 1.294 69 F CB -0.367 38.664 39.000 0.053 0.000 1.643 69 F HN -0.018 nan 8.300 nan 0.000 0.596 70 I N 1.295 121.945 120.570 0.132 0.000 2.582 70 I HA 0.266 4.436 4.170 0.000 0.000 0.292 70 I C -0.278 175.884 176.117 0.075 0.000 1.066 70 I CA -1.095 60.221 61.300 0.027 0.000 1.053 70 I CB 2.297 40.249 38.000 -0.080 0.000 1.241 70 I HN 0.107 nan 8.210 nan 0.000 0.421 71 K N 5.872 126.258 120.400 -0.025 0.000 2.284 71 K HA 0.294 4.614 4.320 0.000 0.000 0.287 71 K C -1.551 175.002 176.600 -0.077 0.000 1.081 71 K CA -0.281 56.012 56.287 0.010 0.000 0.910 71 K CB 0.407 32.903 32.500 -0.006 0.000 1.088 71 K HN 0.422 nan 8.250 nan 0.000 0.478 72 Y N 3.402 123.669 120.300 -0.054 0.000 2.350 72 Y HA 0.143 4.693 4.550 0.000 0.000 0.340 72 Y C 0.531 176.379 175.900 -0.086 0.000 1.006 72 Y CA -0.488 57.553 58.100 -0.098 0.000 1.166 72 Y CB 1.280 39.670 38.460 -0.116 0.000 1.168 72 Y HN 0.327 nan 8.280 nan 0.000 0.502 73 V N -0.594 119.313 119.914 -0.011 0.000 3.193 73 V HA 0.605 4.725 4.120 0.000 0.000 0.320 73 V C 0.512 176.598 176.094 -0.013 0.000 1.112 73 V CA -0.901 61.398 62.300 -0.002 0.000 1.026 73 V CB 1.489 33.307 31.823 -0.009 0.000 1.128 73 V HN 0.827 nan 8.190 nan 0.000 0.452 74 S N 0.722 116.450 115.700 0.047 0.000 3.445 74 S HA -0.152 4.318 4.470 0.000 0.000 0.319 74 S C 1.382 176.057 174.600 0.124 0.000 1.209 74 S CA 1.631 59.905 58.200 0.124 0.000 0.934 74 S CB -1.769 61.573 63.200 0.237 0.000 0.999 74 S HN 2.805 nan 8.310 nan 0.000 0.582 75 G N -0.058 108.778 108.800 0.060 0.000 2.153 75 G HA2 -0.318 3.642 3.960 0.000 0.000 0.252 75 G HA3 -0.318 3.642 3.960 0.000 0.000 0.252 75 G C 0.049 174.947 174.900 -0.003 0.000 0.994 75 G CA 0.217 45.341 45.100 0.040 0.000 0.698 75 G HN 0.798 nan 8.290 nan 0.000 0.521 76 I N 1.984 122.520 120.570 -0.057 0.000 2.587 76 I HA 0.168 4.338 4.170 0.000 0.000 0.284 76 I C -1.423 174.594 176.117 -0.167 0.000 1.134 76 I CA -1.628 59.586 61.300 -0.143 0.000 1.410 76 I CB 0.550 38.362 38.000 -0.314 0.000 1.392 76 I HN -0.077 nan 8.210 nan 0.000 0.545 77 P HA -0.055 nan 4.420 nan 0.000 0.266 77 P C -0.671 176.324 177.300 -0.509 0.000 1.195 77 P CA -0.005 62.937 63.100 -0.263 0.000 0.768 77 P CB 0.423 32.031 31.700 -0.154 0.000 0.838 78 D N 2.075 122.102 120.400 -0.622 0.000 2.467 78 D HA 0.030 4.670 4.640 0.000 0.000 0.220 78 D C 0.660 176.688 176.300 -0.453 0.000 1.103 78 D CA -0.492 52.970 54.000 -0.897 0.000 0.886 78 D CB -0.025 40.296 40.800 -0.797 0.000 1.025 78 D HN 0.310 nan 8.370 nan 0.000 0.514 79 Y N 3.735 123.682 120.300 -0.589 0.000 2.241 79 Y HA -0.252 4.299 4.550 0.001 0.000 0.286 79 Y C 0.999 176.452 175.900 -0.745 0.000 1.166 79 Y CA 1.797 59.487 58.100 -0.683 0.000 1.203 79 Y CB -0.085 37.825 38.460 -0.916 0.000 0.977 79 Y HN 0.342 nan 8.280 nan 0.000 0.529 80 F N -0.310 119.423 119.950 -0.361 0.000 2.147 80 F HA 0.004 4.532 4.527 0.000 0.000 0.291 80 F C 2.264 177.878 175.800 -0.309 0.000 1.093 80 F CA 1.198 58.865 58.000 -0.556 0.000 1.263 80 F CB -0.686 37.980 39.000 -0.557 0.000 1.036 80 F HN -0.252 nan 8.300 nan 0.000 0.481 81 K N 0.266 120.706 120.400 0.067 0.000 2.097 81 K HA -0.185 4.135 4.320 0.000 0.000 0.206 81 K C 1.969 178.606 176.600 0.061 0.000 1.049 81 K CA 1.286 57.686 56.287 0.188 0.000 0.933 81 K CB -0.362 32.194 32.500 0.093 0.000 0.717 81 K HN 0.379 nan 8.250 nan 0.000 0.442 82 Q N 0.161 119.884 119.800 -0.129 0.000 2.226 82 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 82 Q C 1.817 177.701 176.000 -0.192 0.000 0.975 82 Q CA 1.163 56.869 55.803 -0.162 0.000 0.866 82 Q CB 0.083 28.679 28.738 -0.237 0.000 0.915 82 Q HN 0.197 nan 8.270 nan 0.000 0.440 83 S N -0.072 115.438 115.700 -0.316 0.000 2.489 83 S HA 0.013 4.483 4.470 0.000 0.000 0.228 83 S C 0.171 174.615 174.600 -0.260 0.000 0.995 83 S CA 0.194 58.184 58.200 -0.351 0.000 0.934 83 S CB 0.025 62.970 63.200 -0.425 0.000 0.771 83 S HN 0.150 nan 8.310 nan 0.000 0.522 84 F N 2.392 122.363 119.950 0.035 0.000 2.418 84 F HA 0.267 4.794 4.527 0.001 0.000 0.341 84 F C -1.087 174.713 175.800 0.001 0.000 1.120 84 F CA -2.209 55.811 58.000 0.033 0.000 1.232 84 F CB 0.087 39.111 39.000 0.041 0.000 1.175 84 F HN -0.055 nan 8.300 nan 0.000 0.569 85 P HA -0.021 nan 4.420 nan 0.000 0.240 85 P C 0.640 178.071 177.300 0.217 0.000 1.190 85 P CA 0.797 64.048 63.100 0.251 0.000 0.781 85 P CB 0.263 32.036 31.700 0.121 0.000 0.931 86 E N 0.455 120.719 120.200 0.106 0.000 2.110 86 E HA 0.105 4.455 4.350 0.000 0.000 0.193 86 E C 1.417 178.032 176.600 0.025 0.000 0.988 86 E CA 1.395 57.822 56.400 0.045 0.000 0.804 86 E CB -0.768 28.931 29.700 -0.002 0.000 0.745 86 E HN 0.341 nan 8.360 nan 0.000 0.458 87 G N -0.577 108.181 108.800 -0.069 0.000 2.615 87 G HA2 -0.059 3.902 3.960 0.000 0.000 0.218 87 G HA3 -0.059 3.902 3.960 0.000 0.000 0.218 87 G C -0.443 174.388 174.900 -0.115 0.000 1.339 87 G CA -0.421 44.539 45.100 -0.234 0.000 0.884 87 G HN 0.398 nan 8.290 nan 0.000 0.559 88 F N -2.489 117.390 119.950 -0.119 0.000 2.779 88 F HA 0.893 5.420 4.527 0.000 0.000 0.316 88 F C 0.004 175.832 175.800 0.047 0.000 1.164 88 F CA -0.242 57.742 58.000 -0.027 0.000 0.924 88 F CB 1.267 40.273 39.000 0.011 0.000 1.348 88 F HN 1.362 nan 8.300 nan 0.000 0.467 89 T N -1.425 113.335 114.554 0.342 0.000 2.907 89 T HA 0.770 5.120 4.350 0.000 0.000 0.290 89 T C -1.449 173.496 174.700 0.408 0.000 1.066 89 T CA -0.616 61.566 62.100 0.136 0.000 1.012 89 T CB 2.329 71.198 68.868 0.002 0.000 1.184 89 T HN 1.303 nan 8.240 nan 0.000 0.522 90 W N 0.630 121.979 121.300 0.081 0.000 3.083 90 W HA 0.750 5.410 4.660 0.000 0.000 0.333 90 W C -1.428 175.032 176.519 -0.098 0.000 1.217 90 W CA -1.046 56.322 57.345 0.037 0.000 1.170 90 W CB 1.171 30.699 29.460 0.113 0.000 1.437 90 W HN 1.046 nan 8.180 nan 0.000 0.557 91 E N 1.945 122.349 120.200 0.341 0.000 2.356 91 E HA 0.765 5.115 4.350 0.000 0.000 0.275 91 E C -1.621 175.145 176.600 0.276 0.000 0.904 91 E CA -1.171 55.390 56.400 0.269 0.000 0.757 91 E CB 3.540 33.357 29.700 0.195 0.000 1.232 91 E HN 0.561 nan 8.360 nan 0.000 0.442 92 R N 1.136 121.805 120.500 0.282 0.000 2.594 92 R HA 0.362 4.702 4.340 0.000 0.000 0.265 92 R C -1.684 174.725 176.300 0.182 0.000 1.070 92 R CA -0.380 55.831 56.100 0.185 0.000 0.909 92 R CB 2.619 33.009 30.300 0.150 0.000 1.243 92 R HN 0.670 nan 8.270 nan 0.000 0.455 93 T N 2.333 116.984 114.554 0.161 0.000 2.812 93 T HA 0.347 4.697 4.350 0.000 0.000 0.282 93 T C -0.863 173.981 174.700 0.241 0.000 0.990 93 T CA -0.343 61.872 62.100 0.192 0.000 0.960 93 T CB 1.676 70.626 68.868 0.136 0.000 0.948 93 T HN 0.443 nan 8.240 nan 0.000 0.438 94 T N 3.378 118.065 114.554 0.222 0.000 2.749 94 T HA 0.506 4.856 4.350 0.000 0.000 0.287 94 T C 0.422 175.201 174.700 0.131 0.000 0.970 94 T CA -0.710 61.464 62.100 0.123 0.000 0.980 94 T CB 0.697 69.596 68.868 0.053 0.000 0.924 94 T HN 0.703 nan 8.240 nan 0.000 0.456 95 T N 1.768 116.332 114.554 0.017 0.000 2.749 95 T HA 0.569 4.920 4.350 0.000 0.000 0.287 95 T C -0.594 173.959 174.700 -0.244 0.000 0.970 95 T CA -0.707 61.296 62.100 -0.163 0.000 0.980 95 T CB 0.176 69.004 68.868 -0.067 0.000 0.924 95 T HN 0.413 nan 8.240 nan 0.000 0.456 96 Y N 1.741 121.856 120.300 -0.308 0.000 2.320 96 Y HA 0.262 4.812 4.550 0.000 0.000 0.324 96 Y C 1.912 177.710 175.900 -0.170 0.000 1.190 96 Y CA -0.902 57.112 58.100 -0.142 0.000 1.215 96 Y CB 1.446 39.862 38.460 -0.073 0.000 1.221 96 Y HN 0.840 nan 8.280 nan 0.000 0.486 97 E N -0.190 120.049 120.200 0.066 0.000 2.338 97 E HA -0.182 4.168 4.350 0.000 0.000 0.197 97 E C 0.330 176.940 176.600 0.016 0.000 1.007 97 E CA 1.400 57.812 56.400 0.020 0.000 0.849 97 E CB -0.088 29.635 29.700 0.038 0.000 0.774 97 E HN 0.756 nan 8.360 nan 0.000 0.506 98 D N -0.354 120.072 120.400 0.043 0.000 2.340 98 D HA 0.114 4.754 4.640 0.000 0.000 0.217 98 D C 1.269 177.544 176.300 -0.042 0.000 1.081 98 D CA 0.446 54.456 54.000 0.017 0.000 0.842 98 D CB 0.619 41.448 40.800 0.048 0.000 0.934 98 D HN 0.346 nan 8.370 nan 0.000 0.511 99 G N -0.812 107.914 108.800 -0.124 0.000 2.201 99 G HA2 -0.128 3.832 3.960 0.000 0.000 0.212 99 G HA3 -0.128 3.832 3.960 0.000 0.000 0.212 99 G C 0.663 175.329 174.900 -0.389 0.000 0.994 99 G CA -0.169 44.812 45.100 -0.198 0.000 0.644 99 G HN 0.731 nan 8.290 nan 0.000 0.508 100 G N -0.189 108.294 108.800 -0.529 0.000 2.527 100 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 -0.623 173.730 174.900 -0.912 0.000 1.231 100 G CA -0.202 44.221 45.100 -1.129 0.000 0.838 100 G HN 0.386 nan 8.290 nan 0.000 0.570 101 F N 0.546 120.125 119.950 -0.618 0.000 2.556 101 F HA 0.436 4.963 4.527 0.000 0.000 0.314 101 F C -0.228 175.624 175.800 0.086 0.000 1.106 101 F CA -1.007 56.931 58.000 -0.102 0.000 0.911 101 F CB 2.446 41.410 39.000 -0.060 0.000 1.190 101 F HN 0.181 nan 8.300 nan 0.000 0.448 102 L N 3.495 125.005 121.223 0.479 0.000 2.372 102 L HA 0.563 4.903 4.340 0.000 0.000 0.273 102 L C -1.029 176.040 176.870 0.332 0.000 0.989 102 L CA 0.041 55.160 54.840 0.465 0.000 0.841 102 L CB 1.339 43.746 42.059 0.580 0.000 1.225 102 L HN 0.617 nan 8.230 nan 0.000 0.414 103 T N 3.960 118.670 114.554 0.259 0.000 2.823 103 T HA 0.853 5.203 4.350 0.000 0.000 0.279 103 T C -0.287 174.523 174.700 0.184 0.000 0.998 103 T CA -0.413 61.806 62.100 0.200 0.000 0.994 103 T CB 1.809 70.759 68.868 0.136 0.000 0.960 103 T HN 0.758 nan 8.240 nan 0.000 0.448 104 A N 2.369 125.309 122.820 0.199 0.000 2.515 104 A HA 0.703 5.024 4.320 0.000 0.000 0.298 104 A C -1.374 176.249 177.584 0.065 0.000 1.059 104 A CA -0.733 51.393 52.037 0.149 0.000 0.698 104 A CB 1.434 20.580 19.000 0.243 0.000 1.289 104 A HN 0.901 nan 8.150 nan 0.000 0.404 105 H N 1.831 120.789 119.070 -0.186 0.000 2.538 105 H HA 0.559 5.115 4.556 0.000 0.000 0.353 105 H C -1.504 173.485 175.328 -0.565 0.000 1.109 105 H CA -0.241 55.616 56.048 -0.319 0.000 1.192 105 H CB 1.770 31.432 29.762 -0.167 0.000 1.555 105 H HN 0.702 nan 8.280 nan 0.000 0.518 106 Q N 3.653 122.556 119.800 -1.495 0.000 2.372 106 Q HA 0.198 4.539 4.340 0.000 0.000 0.273 106 Q C -1.650 173.746 176.000 -1.007 0.000 1.078 106 Q CA -0.705 54.327 55.803 -1.284 0.000 0.806 106 Q CB 2.369 29.943 28.738 -1.941 0.000 1.332 106 Q HN 0.805 nan 8.270 nan 0.000 0.435 107 D N 1.966 122.052 120.400 -0.523 0.000 2.391 107 D HA 0.394 5.034 4.640 0.000 0.000 0.245 107 D C -1.250 174.922 176.300 -0.214 0.000 1.069 107 D CA -0.149 53.672 54.000 -0.299 0.000 0.831 107 D CB 1.605 42.339 40.800 -0.109 0.000 1.204 107 D HN 0.372 nan 8.370 nan 0.000 0.503 108 T N 2.149 116.518 114.554 -0.308 0.000 2.786 108 T HA 0.432 4.782 4.350 0.000 0.000 0.283 108 T C -0.299 174.311 174.700 -0.151 0.000 0.992 108 T CA -0.593 61.344 62.100 -0.270 0.000 0.954 108 T CB 1.190 69.537 68.868 -0.870 0.000 0.934 108 T HN 0.412 nan 8.240 nan 0.000 0.440 109 S N 2.728 118.462 115.700 0.057 0.000 2.599 109 S HA 0.793 5.264 4.470 0.000 0.000 0.294 109 S C -1.137 173.559 174.600 0.160 0.000 1.094 109 S CA -1.042 57.226 58.200 0.114 0.000 0.931 109 S CB 1.585 64.818 63.200 0.054 0.000 1.093 109 S HN 0.475 nan 8.310 nan 0.000 0.488 110 L N 1.846 123.166 121.223 0.161 0.000 2.276 110 L HA 0.620 4.960 4.340 0.000 0.000 0.286 110 L C -1.153 175.715 176.870 -0.003 0.000 1.024 110 L CA -0.111 54.731 54.840 0.003 0.000 0.826 110 L CB 0.924 42.924 42.059 -0.099 0.000 1.211 110 L HN 0.870 nan 8.230 nan 0.000 0.422 111 D N 4.337 124.719 120.400 -0.030 0.000 2.477 111 D HA 0.549 5.189 4.640 0.000 0.000 0.239 111 D C 0.943 177.222 176.300 -0.035 0.000 1.102 111 D CA 0.878 54.865 54.000 -0.022 0.000 0.901 111 D CB 0.667 41.455 40.800 -0.019 0.000 1.026 111 D HN 0.841 nan 8.370 nan 0.000 0.515 112 G N 4.438 113.219 108.800 -0.031 0.000 2.815 112 G HA2 -0.309 3.652 3.960 0.000 0.000 0.326 112 G HA3 -0.309 3.652 3.960 0.000 0.000 0.326 112 G C 0.215 175.082 174.900 -0.054 0.000 1.191 112 G CA 0.780 45.859 45.100 -0.034 0.000 0.965 112 G HN 0.664 nan 8.290 nan 0.000 0.564 116 V N 2.394 122.237 119.914 -0.119 0.000 2.409 116 V HA 0.535 4.655 4.120 0.000 0.000 0.291 116 V C -1.114 175.032 176.094 0.087 0.000 1.020 116 V CA -0.628 61.613 62.300 -0.098 0.000 0.848 116 V CB 1.559 33.367 31.823 -0.024 0.000 0.990 116 V HN 0.375 nan 8.190 nan 0.000 0.430 117 Y N 2.990 123.296 120.300 0.009 0.000 2.352 117 Y HA 0.615 5.165 4.550 0.001 0.000 0.339 117 Y C 0.284 176.166 175.900 -0.031 0.000 0.992 117 Y CA -1.975 56.117 58.100 -0.013 0.000 1.100 117 Y CB 1.625 40.109 38.460 0.040 0.000 1.192 117 Y HN 0.498 nan 8.280 nan 0.000 0.458 118 K N 3.171 123.619 120.400 0.081 0.000 2.413 118 K HA 0.692 5.012 4.320 0.000 0.000 0.257 118 K C -1.397 175.169 176.600 -0.057 0.000 0.946 118 K CA -0.745 55.553 56.287 0.019 0.000 0.823 118 K CB 2.284 34.789 32.500 0.008 0.000 1.109 118 K HN 0.344 nan 8.250 nan 0.000 0.427 119 V N 3.066 122.961 119.914 -0.032 0.000 2.604 119 V HA 0.426 4.546 4.120 0.000 0.000 0.305 119 V C -0.497 175.581 176.094 -0.025 0.000 1.043 119 V CA -1.095 61.154 62.300 -0.085 0.000 0.888 119 V CB 1.679 33.479 31.823 -0.039 0.000 0.995 119 V HN 0.577 nan 8.190 nan 0.000 0.429 120 K N 4.549 124.934 120.400 -0.026 0.000 2.270 120 K HA 0.677 4.997 4.320 0.000 0.000 0.255 120 K C -1.193 175.428 176.600 0.034 0.000 0.936 120 K CA -0.601 55.697 56.287 0.018 0.000 0.809 120 K CB 2.568 35.087 32.500 0.031 0.000 1.131 120 K HN 0.424 nan 8.250 nan 0.000 0.427 121 I N 3.818 124.419 120.570 0.052 0.000 2.498 121 I HA 0.424 4.595 4.170 0.000 0.000 0.290 121 I C -0.563 175.604 176.117 0.084 0.000 1.032 121 I CA -0.743 60.607 61.300 0.082 0.000 1.073 121 I CB 1.582 39.635 38.000 0.088 0.000 1.251 121 I HN 0.383 nan 8.210 nan 0.000 0.426 122 L N 5.232 126.520 121.223 0.108 0.000 2.406 122 L HA 0.639 4.980 4.340 0.000 0.000 0.270 122 L C 0.136 177.108 176.870 0.171 0.000 0.982 122 L CA -0.427 54.479 54.840 0.110 0.000 0.843 122 L CB 2.183 44.287 42.059 0.074 0.000 1.225 122 L HN 0.705 nan 8.230 nan 0.000 0.412 123 G N 1.990 110.914 108.800 0.206 0.000 2.452 123 G HA2 0.680 4.640 3.960 0.000 0.000 0.324 123 G HA3 0.680 4.640 3.960 0.000 0.000 0.324 123 G C -1.159 173.933 174.900 0.320 0.000 1.214 123 G CA -0.385 44.929 45.100 0.356 0.000 0.947 123 G HN 0.688 nan 8.290 nan 0.000 0.478 124 N N -0.351 118.524 118.700 0.292 0.000 2.825 124 N HA 0.306 5.046 4.740 0.000 0.000 0.253 124 N C 0.154 175.690 175.510 0.043 0.000 1.426 124 N CA -0.931 52.227 53.050 0.179 0.000 0.851 124 N CB 0.912 39.459 38.487 0.101 0.000 1.470 124 N HN 0.345 nan 8.380 nan 0.000 0.517 125 N N -1.819 116.924 118.700 0.072 0.000 2.753 125 N HA -0.183 4.558 4.740 0.000 0.000 0.251 125 N C -1.221 174.243 175.510 -0.077 0.000 1.097 125 N CA 0.703 53.767 53.050 0.025 0.000 0.786 125 N CB -1.204 37.345 38.487 0.104 0.000 1.137 125 N HN 0.483 nan 8.380 nan 0.000 0.566 126 F N 1.880 121.843 119.950 0.021 0.000 2.504 126 F HA 0.208 4.736 4.527 0.001 0.000 0.369 126 F C -1.284 174.501 175.800 -0.025 0.000 1.082 126 F CA -1.301 56.673 58.000 -0.043 0.000 1.216 126 F CB 0.119 39.063 39.000 -0.092 0.000 1.108 126 F HN -0.127 nan 8.300 nan 0.000 0.554 127 P HA 0.053 nan 4.420 nan 0.000 0.268 127 P C 0.131 177.474 177.300 0.071 0.000 1.204 127 P CA 0.062 63.206 63.100 0.074 0.000 0.768 127 P CB 0.935 32.666 31.700 0.050 0.000 0.842 128 A N 3.553 126.403 122.820 0.051 0.000 1.940 128 A HA -0.198 4.123 4.320 0.000 0.000 0.219 128 A C 1.452 179.048 177.584 0.021 0.000 1.176 128 A CA 1.995 54.053 52.037 0.035 0.000 0.631 128 A CB -0.948 18.069 19.000 0.027 0.000 0.814 128 A HN 0.643 nan 8.150 nan 0.000 0.446 129 D N -0.837 119.575 120.400 0.021 0.000 2.339 129 D HA 0.226 4.866 4.640 0.000 0.000 0.217 129 D C 0.872 177.178 176.300 0.009 0.000 1.050 129 D CA 0.488 54.495 54.000 0.011 0.000 0.856 129 D CB -0.728 40.078 40.800 0.011 0.000 0.922 129 D HN 0.283 nan 8.370 nan 0.000 0.518 130 G N 1.354 110.165 108.800 0.018 0.000 2.537 130 G HA2 0.324 4.285 3.960 0.000 0.000 0.273 130 G HA3 0.324 4.285 3.960 0.000 0.000 0.273 130 G C -1.385 173.508 174.900 -0.012 0.000 1.189 130 G CA -1.173 43.936 45.100 0.016 0.000 0.881 130 G HN -0.114 nan 8.290 nan 0.000 0.535 131 P HA -0.099 nan 4.420 nan 0.000 0.220 131 P C 1.916 179.159 177.300 -0.095 0.000 1.148 131 P CA 0.548 63.613 63.100 -0.058 0.000 0.803 131 P CB 0.161 31.822 31.700 -0.066 0.000 0.782 132 V N 0.092 119.937 119.914 -0.116 0.000 2.244 132 V HA -0.205 3.915 4.120 0.000 0.000 0.244 132 V C 2.646 178.624 176.094 -0.193 0.000 1.042 132 V CA 1.833 63.998 62.300 -0.224 0.000 1.006 132 V CB -1.085 30.489 31.823 -0.415 0.000 0.641 132 V HN 0.028 nan 8.190 nan 0.000 0.446 133 M N -0.665 118.860 119.600 -0.124 0.000 2.349 133 M HA -0.021 4.459 4.480 0.000 0.000 0.266 133 M C 1.992 178.259 176.300 -0.055 0.000 1.076 133 M CA 1.184 56.434 55.300 -0.082 0.000 1.126 133 M CB -1.036 31.551 32.600 -0.021 0.000 1.392 133 M HN 0.335 nan 8.290 nan 0.000 0.440 134 Q N -0.030 119.742 119.800 -0.048 0.000 2.451 134 Q HA 0.033 4.373 4.340 0.000 0.000 0.206 134 Q C 0.186 176.159 176.000 -0.044 0.000 0.947 134 Q CA 0.045 55.826 55.803 -0.037 0.000 0.937 134 Q CB -0.330 28.391 28.738 -0.029 0.000 1.025 134 Q HN 0.462 nan 8.270 nan 0.000 0.511 135 N N 1.196 119.858 118.700 -0.063 0.000 2.738 135 N HA -0.172 4.568 4.740 0.000 0.000 0.249 135 N C -0.716 174.764 175.510 -0.051 0.000 1.047 135 N CA 0.684 53.698 53.050 -0.059 0.000 0.707 135 N CB -0.694 37.772 38.487 -0.034 0.000 0.937 135 N HN 0.329 nan 8.380 nan 0.000 0.545 136 K N -0.880 119.481 120.400 -0.065 0.000 2.646 136 K HA 0.353 4.673 4.320 0.000 0.000 0.206 136 K C 0.218 176.766 176.600 -0.087 0.000 1.069 136 K CA -0.033 56.217 56.287 -0.062 0.000 1.067 136 K CB 0.831 33.301 32.500 -0.051 0.000 0.807 136 K HN 0.317 nan 8.250 nan 0.000 0.482 137 A N 0.223 122.975 122.820 -0.113 0.000 2.316 137 A HA 0.529 4.849 4.320 0.000 0.000 0.284 137 A C 0.942 178.435 177.584 -0.152 0.000 1.115 137 A CA -0.240 51.699 52.037 -0.164 0.000 0.812 137 A CB 0.613 19.475 19.000 -0.231 0.000 1.064 137 A HN 0.367 nan 8.150 nan 0.000 0.489 138 G N 0.194 108.887 108.800 -0.179 0.000 3.690 138 G HA2 0.566 4.526 3.960 0.000 0.000 0.283 138 G HA3 0.566 4.526 3.960 0.000 0.000 0.283 138 G C 0.715 175.530 174.900 -0.141 0.000 1.057 138 G CA 0.676 45.696 45.100 -0.133 0.000 0.821 138 G HN 2.136 nan 8.290 nan 0.000 0.526 139 G N -0.919 107.735 108.800 -0.244 0.000 2.710 139 G HA2 -0.145 3.816 3.960 0.000 0.000 0.668 139 G HA3 -0.145 3.816 3.960 0.000 0.000 0.668 139 G C -0.606 174.107 174.900 -0.311 0.000 1.320 139 G CA -0.798 44.154 45.100 -0.246 0.000 0.860 139 G HN 0.335 nan 8.290 nan 0.000 0.538 140 W N 0.684 122.018 121.300 0.057 0.000 2.438 140 W HA 0.609 5.269 4.660 0.000 0.000 0.324 140 W C 0.768 177.331 176.519 0.073 0.000 1.119 140 W CA -0.713 56.670 57.345 0.063 0.000 1.221 140 W CB 1.030 30.512 29.460 0.037 0.000 1.253 140 W HN 0.507 nan 8.180 nan 0.000 0.555 141 E N 2.406 122.823 120.200 0.360 0.000 2.392 141 E HA 0.145 4.495 4.350 0.000 0.000 0.259 141 E C -1.946 174.773 176.600 0.197 0.000 1.108 141 E CA -1.478 55.062 56.400 0.234 0.000 0.916 141 E CB -0.282 29.525 29.700 0.178 0.000 0.989 141 E HN 0.011 nan 8.360 nan 0.000 0.432 142 P HA -0.002 nan 4.420 nan 0.000 0.269 142 P C -0.650 176.692 177.300 0.071 0.000 1.217 142 P CA 0.133 63.291 63.100 0.098 0.000 0.783 142 P CB 0.571 32.315 31.700 0.072 0.000 0.898 143 S N -0.233 115.504 115.700 0.061 0.000 2.618 143 S HA 0.604 5.074 4.470 0.000 0.000 0.277 143 S C -1.345 173.293 174.600 0.064 0.000 1.138 143 S CA -0.780 57.442 58.200 0.037 0.000 0.844 143 S CB 1.219 64.403 63.200 -0.027 0.000 1.127 143 S HN 0.605 nan 8.310 nan 0.000 0.474 144 C N 1.341 120.670 119.300 0.049 0.000 2.364 144 C HA 0.716 5.176 4.460 0.000 0.000 0.324 144 C C -0.404 174.637 174.990 0.086 0.000 1.234 144 C CA -0.141 58.920 59.018 0.072 0.000 1.417 144 C CB 0.088 27.858 27.740 0.050 0.000 2.101 144 C HN 1.038 nan 8.230 nan 0.000 0.466 145 E N 4.852 125.115 120.200 0.105 0.000 2.179 145 E HA 0.640 4.990 4.350 0.000 0.000 0.275 145 E C -0.650 175.925 176.600 -0.042 0.000 0.945 145 E CA -0.587 55.832 56.400 0.031 0.000 0.792 145 E CB 1.228 30.963 29.700 0.059 0.000 1.125 145 E HN 0.796 nan 8.360 nan 0.000 0.397 146 I N 1.431 121.932 120.570 -0.115 0.000 2.392 146 I HA 0.493 4.663 4.170 0.000 0.000 0.295 146 I C -1.280 174.559 176.117 -0.462 0.000 0.985 146 I CA -0.936 60.135 61.300 -0.381 0.000 1.221 146 I CB 0.921 38.797 38.000 -0.205 0.000 1.366 146 I HN 0.305 nan 8.210 nan 0.000 0.467 147 L N 7.147 127.886 121.223 -0.807 0.000 2.408 147 L HA 0.683 5.024 4.340 0.000 0.000 0.268 147 L C -0.934 175.596 176.870 -0.567 0.000 0.986 147 L CA -0.406 54.032 54.840 -0.670 0.000 0.820 147 L CB 1.978 43.614 42.059 -0.704 0.000 1.303 147 L HN 0.753 nan 8.230 nan 0.000 0.411 148 Y N -1.061 119.025 120.300 -0.357 0.000 2.641 148 Y HA 0.487 5.038 4.550 0.000 0.000 0.333 148 Y C -0.798 175.038 175.900 -0.106 0.000 1.174 148 Y CA -1.272 56.729 58.100 -0.166 0.000 1.057 148 Y CB 1.015 39.496 38.460 0.034 0.000 1.322 148 Y HN 0.599 nan 8.280 nan 0.000 0.457 149 E N 1.597 121.851 120.200 0.091 0.000 2.376 149 E HA 0.511 4.861 4.350 0.000 0.000 0.266 149 E C -1.481 175.165 176.600 0.077 0.000 1.009 149 E CA -0.327 56.074 56.400 0.002 0.000 0.902 149 E CB 0.929 30.644 29.700 0.025 0.000 0.972 149 E HN 0.582 nan 8.360 nan 0.000 0.439 150 V N 4.684 124.588 119.914 -0.018 0.000 2.668 150 V HA 0.108 4.228 4.120 0.000 0.000 0.304 150 V C -0.718 175.377 176.094 0.002 0.000 1.071 150 V CA -0.815 61.499 62.300 0.023 0.000 0.894 150 V CB 1.927 33.748 31.823 -0.004 0.000 1.008 150 V HN 0.912 nan 8.190 nan 0.000 0.425 151 D N 3.509 123.923 120.400 0.023 0.000 2.837 151 D HA -0.194 4.446 4.640 0.000 0.000 0.230 151 D C 1.331 177.642 176.300 0.018 0.000 1.152 151 D CA 1.866 55.878 54.000 0.020 0.000 0.736 151 D CB -1.140 39.670 40.800 0.017 0.000 1.084 151 D HN 1.626 nan 8.370 nan 0.000 0.429 152 G N -2.025 106.785 108.800 0.017 0.000 2.168 152 G HA2 -0.222 3.738 3.960 0.000 0.000 0.263 152 G HA3 -0.222 3.738 3.960 0.000 0.000 0.263 152 G C 0.507 175.424 174.900 0.030 0.000 0.977 152 G CA 1.368 46.483 45.100 0.025 0.000 0.659 152 G HN 1.274 nan 8.290 nan 0.000 0.533 153 V N -3.264 116.644 119.914 -0.009 0.000 3.182 153 V HA 0.923 5.044 4.120 0.000 0.000 0.311 153 V C 0.073 176.030 176.094 -0.229 0.000 1.221 153 V CA -1.498 60.774 62.300 -0.046 0.000 1.060 153 V CB 1.999 33.838 31.823 0.027 0.000 1.164 153 V HN 0.693 nan 8.190 nan 0.000 0.466 154 L N 1.940 122.913 121.223 -0.418 0.000 2.287 154 L HA 0.712 5.052 4.340 0.000 0.000 0.287 154 L C -0.194 176.556 176.870 -0.199 0.000 1.022 154 L CA -0.030 54.524 54.840 -0.477 0.000 0.814 154 L CB 0.755 42.235 42.059 -0.965 0.000 1.217 154 L HN 1.098 nan 8.230 nan 0.000 0.420 155 C N 4.168 123.284 119.300 -0.308 0.000 2.365 155 C HA 0.933 5.394 4.460 0.000 0.000 0.351 155 C C 0.496 175.287 174.990 -0.333 0.000 1.240 155 C CA 0.017 58.826 59.018 -0.349 0.000 2.062 155 C CB -0.002 27.411 27.740 -0.545 0.000 2.387 155 C HN 0.993 nan 8.230 nan 0.000 0.537 156 G N 4.939 113.617 108.800 -0.202 0.000 2.617 156 G HA2 0.632 4.592 3.960 0.000 0.000 0.306 156 G HA3 0.632 4.592 3.960 0.000 0.000 0.306 156 G C -1.702 173.096 174.900 -0.170 0.000 1.360 156 G CA -0.117 44.920 45.100 -0.105 0.000 0.983 156 G HN 0.776 nan 8.290 nan 0.000 0.496 157 Q N 0.129 119.840 119.800 -0.149 0.000 2.305 157 Q HA 0.664 5.005 4.340 0.000 0.000 0.271 157 Q C -1.221 174.703 176.000 -0.126 0.000 1.046 157 Q CA -0.691 55.023 55.803 -0.149 0.000 0.798 157 Q CB 2.464 31.155 28.738 -0.077 0.000 1.286 157 Q HN 0.585 nan 8.270 nan 0.000 0.435 158 S N 2.159 117.754 115.700 -0.175 0.000 2.550 158 S HA 0.684 5.154 4.470 0.000 0.000 0.270 158 S C -1.537 172.962 174.600 -0.169 0.000 1.145 158 S CA -0.527 57.588 58.200 -0.141 0.000 0.852 158 S CB 1.035 64.139 63.200 -0.160 0.000 1.119 158 S HN 0.484 nan 8.310 nan 0.000 0.465 159 L N 4.011 125.165 121.223 -0.115 0.000 2.317 159 L HA 0.632 4.972 4.340 0.000 0.000 0.281 159 L C -0.132 176.677 176.870 -0.101 0.000 1.024 159 L CA -0.389 54.386 54.840 -0.109 0.000 0.810 159 L CB 1.561 43.584 42.059 -0.061 0.000 1.240 159 L HN 0.578 nan 8.230 nan 0.000 0.427 160 M N 2.188 121.722 119.600 -0.110 0.000 2.716 160 M HA 0.750 5.230 4.480 0.000 0.000 0.307 160 M C -0.739 175.666 176.300 0.175 0.000 1.223 160 M CA -0.649 54.628 55.300 -0.038 0.000 0.871 160 M CB 2.583 34.990 32.600 -0.321 0.000 1.739 160 M HN 0.631 nan 8.290 nan 0.000 0.475 161 A N 2.222 125.258 122.820 0.360 0.000 2.385 161 A HA 0.675 4.995 4.320 0.000 0.000 0.290 161 A C -1.577 176.275 177.584 0.446 0.000 1.094 161 A CA -0.579 51.671 52.037 0.355 0.000 0.729 161 A CB 0.959 20.051 19.000 0.152 0.000 1.194 161 A HN 0.697 nan 8.150 nan 0.000 0.442 162 L N 2.313 123.664 121.223 0.214 0.000 2.319 162 L HA 0.378 4.718 4.340 0.000 0.000 0.280 162 L C 0.243 177.050 176.870 -0.105 0.000 1.099 162 L CA 0.167 54.845 54.840 -0.270 0.000 0.828 162 L CB 0.506 42.271 42.059 -0.490 0.000 1.150 162 L HN 0.634 nan 8.230 nan 0.000 0.442 163 K N 4.420 124.713 120.400 -0.179 0.000 2.368 163 K HA 0.339 4.660 4.320 0.000 0.000 0.282 163 K C -0.690 175.763 176.600 -0.245 0.000 1.035 163 K CA -0.320 55.806 56.287 -0.268 0.000 0.973 163 K CB 0.454 32.840 32.500 -0.189 0.000 0.957 163 K HN 0.591 nan 8.250 nan 0.000 0.474 164 C N 3.327 122.473 119.300 -0.257 0.000 2.719 164 C HA 0.478 4.938 4.460 0.000 0.000 0.327 164 C C -2.319 172.587 174.990 -0.140 0.000 1.238 164 C CA -1.885 57.035 59.018 -0.163 0.000 1.727 164 C CB 1.224 28.894 27.740 -0.116 0.000 2.256 164 C HN 0.647 nan 8.230 nan 0.000 0.489 165 P HA 0.286 nan 4.420 nan 0.000 0.266 165 P C 0.546 177.807 177.300 -0.065 0.000 1.195 165 P CA 1.513 64.570 63.100 -0.071 0.000 0.768 165 P CB 0.151 31.820 31.700 -0.052 0.000 0.838 166 G N 2.143 110.910 108.800 -0.056 0.000 2.149 166 G HA2 -0.021 3.939 3.960 0.000 0.000 0.235 166 G HA3 -0.021 3.939 3.960 0.000 0.000 0.235 166 G C 0.776 175.648 174.900 -0.047 0.000 1.018 166 G CA 0.341 45.416 45.100 -0.041 0.000 0.728 166 G HN 1.052 nan 8.290 nan 0.000 0.508 167 G N -1.408 107.346 108.800 -0.076 0.000 2.179 167 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 167 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 167 G C 0.492 175.325 174.900 -0.113 0.000 1.010 167 G CA 1.210 46.259 45.100 -0.084 0.000 0.736 167 G HN 0.971 nan 8.290 nan 0.000 0.513 168 R N -0.796 119.613 120.500 -0.152 0.000 2.549 168 R HA 0.656 4.996 4.340 0.000 0.000 0.267 168 R C -0.291 175.826 176.300 -0.304 0.000 1.045 168 R CA -0.510 55.525 56.100 -0.109 0.000 1.115 168 R CB 0.593 30.863 30.300 -0.050 0.000 1.121 168 R HN 0.492 nan 8.270 nan 0.000 0.543 169 H N -0.147 118.928 119.070 0.009 0.000 2.768 169 H HA 0.371 4.927 4.556 0.000 0.000 0.371 169 H C -1.303 174.043 175.328 0.030 0.000 1.151 169 H CA -0.761 55.297 56.048 0.016 0.000 1.165 169 H CB 1.766 31.547 29.762 0.031 0.000 1.722 169 H HN 0.165 nan 8.280 nan 0.000 0.543 170 L N 3.141 124.460 121.223 0.159 0.000 2.325 170 L HA 0.395 4.735 4.340 0.000 0.000 0.281 170 L C -0.632 176.355 176.870 0.195 0.000 1.004 170 L CA -0.577 54.355 54.840 0.154 0.000 0.823 170 L CB 0.562 42.707 42.059 0.144 0.000 1.236 170 L HN 0.834 nan 8.230 nan 0.000 0.415 171 N N 4.006 122.795 118.700 0.147 0.000 2.476 171 N HA 0.723 5.463 4.740 0.000 0.000 0.275 171 N C -0.701 174.826 175.510 0.029 0.000 1.190 171 N CA -0.392 52.723 53.050 0.108 0.000 0.977 171 N CB 1.516 40.036 38.487 0.056 0.000 1.200 171 N HN 0.732 nan 8.380 nan 0.000 0.515 172 C N -1.843 117.415 119.300 -0.071 0.000 3.288 172 C HA 0.766 5.226 4.460 0.000 0.000 0.318 172 C C -0.841 174.018 174.990 -0.218 0.000 1.356 172 C CA -1.216 57.643 59.018 -0.266 0.000 1.359 172 C CB 1.099 28.400 27.740 -0.732 0.000 1.688 172 C HN 1.018 nan 8.230 nan 0.000 0.467 173 R N 0.894 121.261 120.500 -0.221 0.000 2.480 173 R HA 0.767 5.107 4.340 0.000 0.000 0.306 173 R C -1.849 174.296 176.300 -0.258 0.000 0.958 173 R CA -0.578 55.383 56.100 -0.231 0.000 0.861 173 R CB 1.108 31.290 30.300 -0.197 0.000 1.171 173 R HN 0.761 nan 8.270 nan 0.000 0.445 174 L N 4.719 125.753 121.223 -0.315 0.000 2.264 174 L HA 0.349 4.689 4.340 0.000 0.000 0.289 174 L C -0.712 175.963 176.870 -0.325 0.000 1.044 174 L CA -0.347 54.345 54.840 -0.245 0.000 0.807 174 L CB 1.276 43.173 42.059 -0.270 0.000 1.192 174 L HN 0.616 nan 8.230 nan 0.000 0.425 175 H N 0.955 119.971 119.070 -0.089 0.000 2.638 175 H HA 0.597 5.153 4.556 0.000 0.000 0.303 175 H C -0.540 174.717 175.328 -0.119 0.000 1.034 175 H CA -0.456 55.543 56.048 -0.081 0.000 1.225 175 H CB 0.842 30.587 29.762 -0.030 0.000 1.394 175 H HN 0.489 nan 8.280 nan 0.000 0.477 176 T N 2.634 117.114 114.554 -0.124 0.000 2.856 176 T HA 0.467 4.817 4.350 0.000 0.000 0.283 176 T C 0.023 174.523 174.700 -0.334 0.000 1.008 176 T CA -0.840 61.085 62.100 -0.293 0.000 0.997 176 T CB 1.542 70.061 68.868 -0.582 0.000 0.992 176 T HN 0.450 nan 8.240 nan 0.000 0.454 177 T N 2.904 117.286 114.554 -0.286 0.000 2.792 177 T HA 0.496 4.847 4.350 0.000 0.000 0.280 177 T C -1.155 173.424 174.700 -0.202 0.000 0.990 177 T CA -0.513 61.462 62.100 -0.208 0.000 0.960 177 T CB 0.356 69.192 68.868 -0.053 0.000 0.939 177 T HN 0.409 nan 8.240 nan 0.000 0.439 178 Y N 2.189 122.543 120.300 0.091 0.000 2.328 178 Y HA 0.551 5.102 4.550 0.001 0.000 0.337 178 Y C 0.915 176.952 175.900 0.229 0.000 1.008 178 Y CA -1.037 57.201 58.100 0.230 0.000 1.129 178 Y CB 1.120 39.695 38.460 0.192 0.000 1.185 178 Y HN 0.314 nan 8.280 nan 0.000 0.476 179 R N 1.849 122.631 120.500 0.470 0.000 2.422 179 R HA 0.354 4.695 4.340 0.000 0.000 0.307 179 R C -0.484 176.006 176.300 0.318 0.000 1.004 179 R CA -0.619 55.691 56.100 0.350 0.000 0.882 179 R CB 1.864 32.303 30.300 0.233 0.000 1.164 179 R HN 0.635 nan 8.270 nan 0.000 0.489 180 S N 1.373 117.190 115.700 0.195 0.000 2.572 180 S HA 0.060 4.531 4.470 0.000 0.000 0.279 180 S C 0.862 175.467 174.600 0.009 0.000 1.341 180 S CA -0.113 58.039 58.200 -0.080 0.000 1.043 180 S CB 0.658 63.566 63.200 -0.486 0.000 0.887 180 S HN 0.563 nan 8.310 nan 0.000 0.516 181 K N 1.726 122.119 120.400 -0.010 0.000 2.404 181 K HA 0.148 4.468 4.320 0.000 0.000 0.194 181 K C 0.237 176.821 176.600 -0.026 0.000 1.023 181 K CA 0.227 56.514 56.287 0.000 0.000 1.094 181 K CB 0.206 32.710 32.500 0.007 0.000 0.841 181 K HN 0.443 nan 8.250 nan 0.000 0.523 182 K N 2.063 122.422 120.400 -0.068 0.000 2.118 182 K HA 0.190 4.510 4.320 0.000 0.000 0.264 182 K C -2.426 174.149 176.600 -0.042 0.000 1.000 182 K CA -1.913 54.336 56.287 -0.065 0.000 0.929 182 K CB 0.736 33.171 32.500 -0.108 0.000 1.021 182 K HN -0.101 nan 8.250 nan 0.000 0.463 183 P HA 0.001 nan 4.420 nan 0.000 0.271 183 P C -0.126 177.169 177.300 -0.008 0.000 1.218 183 P CA 0.031 63.127 63.100 -0.006 0.000 0.780 183 P CB 0.977 32.675 31.700 -0.003 0.000 0.901 184 A N 2.815 125.644 122.820 0.015 0.000 2.024 184 A HA -0.193 4.128 4.320 0.000 0.000 0.220 184 A C 2.139 179.730 177.584 0.011 0.000 1.164 184 A CA 2.170 54.224 52.037 0.027 0.000 0.643 184 A CB -1.580 17.445 19.000 0.042 0.000 0.806 184 A HN 0.670 nan 8.150 nan 0.000 0.451 185 S N -0.666 115.036 115.700 0.004 0.000 2.474 185 S HA 0.212 4.682 4.470 0.000 0.000 0.235 185 S C 1.537 176.131 174.600 -0.009 0.000 0.997 185 S CA 0.955 59.155 58.200 0.000 0.000 0.949 185 S CB -0.286 62.914 63.200 0.001 0.000 0.766 185 S HN 0.927 nan 8.310 nan 0.000 0.517 186 A N 0.372 123.180 122.820 -0.019 0.000 2.348 186 A HA 0.567 4.887 4.320 0.000 0.000 0.224 186 A C 0.192 177.747 177.584 -0.050 0.000 1.227 186 A CA -0.248 51.770 52.037 -0.031 0.000 0.885 186 A CB 0.039 19.018 19.000 -0.034 0.000 0.933 186 A HN 0.397 nan 8.150 nan 0.000 0.506 187 L N -0.143 121.052 121.223 -0.045 0.000 2.342 187 L HA 0.431 4.772 4.340 0.000 0.000 0.271 187 L C -0.222 176.632 176.870 -0.028 0.000 1.008 187 L CA -0.434 54.370 54.840 -0.060 0.000 0.818 187 L CB 1.486 43.502 42.059 -0.071 0.000 1.296 187 L HN 0.101 nan 8.230 nan 0.000 0.427 188 K N 2.477 122.853 120.400 -0.040 0.000 2.263 188 K HA 0.348 4.668 4.320 0.000 0.000 0.282 188 K C -0.290 176.303 176.600 -0.011 0.000 1.089 188 K CA -0.608 55.663 56.287 -0.026 0.000 0.907 188 K CB 1.105 33.581 32.500 -0.041 0.000 1.148 188 K HN 0.397 nan 8.250 nan 0.000 0.470 189 M N 6.175 125.784 119.600 0.014 0.000 2.200 189 M HA 0.151 4.631 4.480 0.000 0.000 0.355 189 M C -2.195 174.108 176.300 0.005 0.000 1.283 189 M CA -1.793 53.522 55.300 0.024 0.000 1.124 189 M CB 0.425 33.038 32.600 0.023 0.000 1.625 189 M HN 0.332 nan 8.290 nan 0.000 0.463 190 P HA 0.106 nan 4.420 nan 0.000 0.272 190 P C -0.865 176.493 177.300 0.098 0.000 1.223 190 P CA -0.085 63.021 63.100 0.010 0.000 0.784 190 P CB 0.476 32.167 31.700 -0.015 0.000 0.923 191 E N 0.858 121.143 120.200 0.142 0.000 2.376 191 E HA 0.118 4.468 4.350 0.000 0.000 0.254 191 E C -0.014 176.787 176.600 0.335 0.000 1.213 191 E CA -0.666 55.862 56.400 0.213 0.000 0.945 191 E CB 0.181 29.992 29.700 0.185 0.000 1.057 191 E HN 0.411 nan 8.360 nan 0.000 0.479 192 F N 3.145 123.186 119.950 0.152 0.000 2.604 192 F HA -0.117 4.410 4.527 0.000 0.000 0.393 192 F C 0.815 176.680 175.800 0.107 0.000 1.043 192 F CA 0.926 58.964 58.000 0.063 0.000 1.227 192 F CB 0.150 39.118 39.000 -0.054 0.000 1.016 192 F HN 0.345 nan 8.300 nan 0.000 0.556 193 H N 3.889 122.592 119.070 -0.611 0.000 2.933 193 H HA 0.441 4.997 4.556 0.001 0.000 0.310 193 H C -1.887 172.921 175.328 -0.866 0.000 1.351 193 H CA -1.247 54.495 56.048 -0.510 0.000 1.137 193 H CB 0.725 30.307 29.762 -0.300 0.000 1.853 193 H HN 0.440 nan 8.280 nan 0.000 0.539 194 F N -0.040 119.842 119.950 -0.113 0.000 2.522 194 F HA 0.443 4.970 4.527 0.000 0.000 0.324 194 F C 0.257 175.971 175.800 -0.143 0.000 1.077 194 F CA -0.708 57.195 58.000 -0.161 0.000 0.944 194 F CB 2.285 41.258 39.000 -0.044 0.000 1.175 194 F HN 0.404 nan 8.300 nan 0.000 0.468 195 E N 1.814 122.000 120.200 -0.023 0.000 2.185 195 E HA 0.206 4.556 4.350 0.000 0.000 0.261 195 E C -1.505 174.939 176.600 -0.259 0.000 0.879 195 E CA -0.807 55.468 56.400 -0.209 0.000 0.756 195 E CB 1.451 30.988 29.700 -0.272 0.000 1.152 195 E HN 0.477 nan 8.360 nan 0.000 0.416 196 D N 2.395 122.625 120.400 -0.284 0.000 2.264 196 D HA 0.239 4.879 4.640 0.000 0.000 0.250 196 D C -0.374 175.702 176.300 -0.374 0.000 1.113 196 D CA 0.185 54.058 54.000 -0.211 0.000 0.871 196 D CB 0.759 41.484 40.800 -0.123 0.000 1.167 196 D HN 0.368 nan 8.370 nan 0.000 0.447 197 H N 1.520 120.547 119.070 -0.072 0.000 2.637 197 H HA 0.461 5.017 4.556 0.000 0.000 0.363 197 H C -0.342 174.956 175.328 -0.051 0.000 1.131 197 H CA -0.587 55.408 56.048 -0.088 0.000 1.183 197 H CB 2.535 32.223 29.762 -0.125 0.000 1.637 197 H HN 0.224 nan 8.280 nan 0.000 0.531 198 R N 3.103 123.649 120.500 0.078 0.000 2.502 198 R HA 0.450 4.790 4.340 0.000 0.000 0.300 198 R C -1.396 174.938 176.300 0.058 0.000 0.984 198 R CA -0.551 55.600 56.100 0.085 0.000 0.882 198 R CB 1.028 31.393 30.300 0.108 0.000 1.180 198 R HN 0.537 nan 8.270 nan 0.000 0.444 199 I N 3.589 124.216 120.570 0.095 0.000 2.406 199 I HA 0.328 4.498 4.170 0.000 0.000 0.290 199 I C -0.434 175.801 176.117 0.195 0.000 0.999 199 I CA -0.589 60.771 61.300 0.100 0.000 1.124 199 I CB 2.057 40.093 38.000 0.061 0.000 1.289 199 I HN 0.482 nan 8.210 nan 0.000 0.441 200 E N 5.721 126.051 120.200 0.218 0.000 2.224 200 E HA 0.568 4.919 4.350 0.000 0.000 0.265 200 E C -1.351 175.367 176.600 0.197 0.000 0.878 200 E CA -0.711 55.821 56.400 0.220 0.000 0.759 200 E CB 3.320 33.168 29.700 0.246 0.000 1.164 200 E HN 0.215 nan 8.360 nan 0.000 0.414 201 V N 3.209 123.223 119.914 0.165 0.000 2.540 201 V HA 0.331 4.451 4.120 0.000 0.000 0.302 201 V C -0.347 175.838 176.094 0.152 0.000 1.035 201 V CA -0.713 61.684 62.300 0.163 0.000 0.873 201 V CB 1.974 33.887 31.823 0.150 0.000 0.992 201 V HN 0.510 nan 8.190 nan 0.000 0.428 202 K N 3.270 123.771 120.400 0.168 0.000 2.358 202 K HA 0.418 4.738 4.320 0.000 0.000 0.260 202 K C -0.445 176.254 176.600 0.166 0.000 0.956 202 K CA -0.537 55.829 56.287 0.131 0.000 0.834 202 K CB 1.452 34.004 32.500 0.085 0.000 1.102 202 K HN 0.788 nan 8.250 nan 0.000 0.431 203 E N 4.019 124.292 120.200 0.122 0.000 1.996 203 E HA 0.058 4.408 4.350 0.000 0.000 0.280 203 E C 0.449 176.993 176.600 -0.094 0.000 1.092 203 E CA -0.322 56.070 56.400 -0.014 0.000 0.862 203 E CB 0.736 30.453 29.700 0.029 0.000 1.066 203 E HN 0.411 nan 8.360 nan 0.000 0.396 204 V N 3.975 123.808 119.914 -0.135 0.000 2.302 204 V HA -0.107 4.013 4.120 0.000 0.000 0.243 204 V C 0.920 176.959 176.094 -0.091 0.000 1.036 204 V CA 1.165 63.416 62.300 -0.082 0.000 1.020 204 V CB -0.172 31.620 31.823 -0.051 0.000 0.657 204 V HN 0.667 nan 8.190 nan 0.000 0.453 205 Q N 0.388 120.116 119.800 -0.121 0.000 2.321 205 Q HA 0.267 4.607 4.340 0.000 0.000 0.270 205 Q C -0.380 175.510 176.000 -0.183 0.000 1.032 205 Q CA -0.650 55.103 55.803 -0.083 0.000 0.784 205 Q CB 1.516 30.290 28.738 0.059 0.000 1.264 205 Q HN 0.328 nan 8.270 nan 0.000 0.448 206 K N 2.255 122.584 120.400 -0.118 0.000 2.404 206 K HA -0.129 4.192 4.320 0.000 0.000 0.271 206 K C 0.592 177.139 176.600 -0.089 0.000 1.130 206 K CA 1.552 57.783 56.287 -0.094 0.000 1.181 206 K CB -0.476 32.000 32.500 -0.040 0.000 0.840 206 K HN 0.948 nan 8.250 nan 0.000 0.483 207 G N 3.582 112.342 108.800 -0.066 0.000 2.180 207 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 207 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 207 G C 0.587 175.497 174.900 0.016 0.000 0.989 207 G CA 1.071 46.212 45.100 0.069 0.000 0.692 207 G HN 0.713 nan 8.290 nan 0.000 0.526 208 K N -1.524 118.770 120.400 -0.177 0.000 2.585 208 K HA 0.304 4.624 4.320 0.000 0.000 0.198 208 K C 0.430 176.784 176.600 -0.409 0.000 1.403 208 K CA 0.460 56.604 56.287 -0.237 0.000 1.021 208 K CB 0.636 33.000 32.500 -0.227 0.000 1.558 208 K HN 0.516 nan 8.250 nan 0.000 0.524 209 H N -0.730 118.152 119.070 -0.313 0.000 2.547 209 H HA 0.448 5.004 4.556 0.001 0.000 0.342 209 H C -1.476 173.584 175.328 -0.446 0.000 1.048 209 H CA -0.650 55.264 56.048 -0.223 0.000 1.204 209 H CB 1.208 30.892 29.762 -0.131 0.000 1.493 209 H HN -0.060 nan 8.280 nan 0.000 0.511 210 Y N 0.494 120.877 120.300 0.140 0.000 2.545 210 Y HA 0.346 4.896 4.550 0.001 0.000 0.348 210 Y C -0.183 175.772 175.900 0.093 0.000 1.002 210 Y CA -0.963 57.194 58.100 0.096 0.000 1.039 210 Y CB 2.027 40.530 38.460 0.073 0.000 1.271 210 Y HN 0.532 nan 8.280 nan 0.000 0.467 211 E N 1.627 121.971 120.200 0.239 0.000 2.199 211 E HA 0.387 4.737 4.350 0.000 0.000 0.269 211 E C -1.421 175.285 176.600 0.176 0.000 0.899 211 E CA -1.003 55.498 56.400 0.168 0.000 0.772 211 E CB 2.418 32.186 29.700 0.113 0.000 1.155 211 E HN 0.478 nan 8.360 nan 0.000 0.408 212 Q N 2.874 122.767 119.800 0.154 0.000 2.321 212 Q HA 0.299 4.639 4.340 0.000 0.000 0.270 212 Q C -1.960 174.135 176.000 0.158 0.000 1.032 212 Q CA -0.800 55.093 55.803 0.149 0.000 0.784 212 Q CB 1.414 30.220 28.738 0.114 0.000 1.264 212 Q HN 0.608 nan 8.270 nan 0.000 0.448 213 Y N 2.354 122.682 120.300 0.046 0.000 2.377 213 Y HA 0.537 5.088 4.550 0.001 0.000 0.339 213 Y C -1.250 174.669 175.900 0.031 0.000 1.011 213 Y CA -0.508 57.607 58.100 0.025 0.000 1.093 213 Y CB 1.674 40.150 38.460 0.026 0.000 1.201 213 Y HN 0.708 nan 8.280 nan 0.000 0.455 214 E N 4.123 123.860 120.200 -0.773 0.000 2.314 214 E HA 0.785 5.135 4.350 0.000 0.000 0.272 214 E C -1.929 174.168 176.600 -0.838 0.000 0.884 214 E CA -1.129 54.877 56.400 -0.657 0.000 0.753 214 E CB 1.766 31.317 29.700 -0.249 0.000 1.213 214 E HN 0.844 nan 8.360 nan 0.000 0.432 215 A N 2.140 124.665 122.820 -0.491 0.000 2.355 215 A HA 0.873 5.194 4.320 0.000 0.000 0.317 215 A C -1.272 176.232 177.584 -0.133 0.000 1.094 215 A CA -0.175 51.721 52.037 -0.236 0.000 0.764 215 A CB 1.670 20.629 19.000 -0.068 0.000 1.230 215 A HN 0.589 nan 8.150 nan 0.000 0.448 216 A N 1.398 124.140 122.820 -0.129 0.000 2.422 216 A HA 0.728 5.049 4.320 0.000 0.000 0.302 216 A C -1.279 176.171 177.584 -0.223 0.000 1.041 216 A CA -0.463 51.434 52.037 -0.234 0.000 0.708 216 A CB 1.548 20.407 19.000 -0.235 0.000 1.257 216 A HN 1.382 nan 8.150 nan 0.000 0.414 217 V N 1.271 121.013 119.914 -0.287 0.000 2.623 217 V HA 0.708 4.828 4.120 0.000 0.000 0.304 217 V C 0.264 176.169 176.094 -0.316 0.000 1.054 217 V CA -0.376 61.776 62.300 -0.246 0.000 0.882 217 V CB 1.599 33.335 31.823 -0.145 0.000 1.002 217 V HN 1.385 nan 8.190 nan 0.000 0.424 218 A N 5.866 128.424 122.820 -0.437 0.000 2.274 218 A HA 0.967 5.288 4.320 0.000 0.000 0.309 218 A C 0.001 177.414 177.584 -0.286 0.000 1.226 218 A CA -0.521 51.247 52.037 -0.447 0.000 0.853 218 A CB 0.681 19.067 19.000 -1.024 0.000 1.146 218 A HN 1.046 nan 8.150 nan 0.000 0.518 219 R N 1.019 121.441 120.500 -0.130 0.000 2.752 219 R HA 0.650 4.990 4.340 0.000 0.000 0.271 219 R C -1.627 174.700 176.300 0.046 0.000 1.026 219 R CA -0.845 55.200 56.100 -0.091 0.000 0.901 219 R CB 0.562 30.862 30.300 0.001 0.000 1.243 219 R HN 0.440 nan 8.270 nan 0.000 0.463 223 A N 0.614 123.435 122.820 0.002 0.000 1.930 223 A HA 0.444 4.764 4.320 0.000 0.000 0.217 223 A C 1.278 178.854 177.584 -0.013 0.000 1.175 223 A CA 1.582 53.609 52.037 -0.016 0.000 0.627 223 A CB -0.024 18.948 19.000 -0.046 0.000 0.815 223 A HN 0.264 nan 8.150 nan 0.000 0.443 224 A N 1.216 124.029 122.820 -0.012 0.000 2.709 224 A HA 0.592 4.912 4.320 0.000 0.000 0.332 224 A C -2.315 175.279 177.584 0.016 0.000 1.241 224 A CA -1.281 50.754 52.037 -0.004 0.000 0.782 224 A CB 0.035 19.025 19.000 -0.016 0.000 1.109 224 A HN 0.326 nan 8.150 nan 0.000 0.472 225 P HA 0.345 nan 4.420 nan 0.000 0.276 225 P C 0.153 177.470 177.300 0.028 0.000 1.252 225 P CA -0.171 62.947 63.100 0.029 0.000 0.802 225 P CB 1.219 32.931 31.700 0.020 0.000 1.035 226 S N -0.102 115.620 115.700 0.036 0.000 2.601 226 S HA 0.151 4.621 4.470 0.000 0.000 0.271 226 S C 0.980 175.596 174.600 0.028 0.000 1.305 226 S CA -0.531 57.697 58.200 0.047 0.000 1.022 226 S CB 0.380 63.636 63.200 0.094 0.000 0.940 226 S HN 0.369 nan 8.310 nan 0.000 0.525 227 K N 2.536 122.956 120.400 0.033 0.000 2.400 227 K HA 0.243 4.564 4.320 0.000 0.000 0.194 227 K C 1.155 177.761 176.600 0.010 0.000 1.033 227 K CA 0.424 56.721 56.287 0.016 0.000 1.021 227 K CB 0.001 32.509 32.500 0.014 0.000 0.808 227 K HN 0.575 nan 8.250 nan 0.000 0.505 228 L N -1.552 119.691 121.223 0.033 0.000 2.537 228 L HA 0.187 4.528 4.340 0.000 0.000 0.224 228 L C 1.023 177.821 176.870 -0.120 0.000 1.065 228 L CA 0.456 55.292 54.840 -0.007 0.000 0.860 228 L CB 0.857 42.965 42.059 0.081 0.000 1.086 228 L HN 0.308 nan 8.230 nan 0.000 0.482 229 G N -1.083 107.638 108.800 -0.130 0.000 2.155 229 G HA2 -0.162 3.798 3.960 0.000 0.000 0.130 229 G HA3 -0.162 3.798 3.960 0.000 0.000 0.130 229 G C -0.253 174.456 174.900 -0.319 0.000 1.027 229 G CA -0.684 44.285 45.100 -0.218 0.000 0.705 229 G HN 0.333 nan 8.290 nan 0.000 0.496 230 H N 0.846 119.848 119.070 -0.114 0.000 2.551 230 H HA 0.518 5.075 4.556 0.001 0.000 0.358 230 H C 1.201 176.434 175.328 -0.157 0.000 1.151 230 H CA -0.178 55.802 56.048 -0.112 0.000 1.374 230 H CB 0.595 30.328 29.762 -0.048 0.000 1.473 230 H HN 0.292 nan 8.280 nan 0.000 0.574 231 H N 0.000 119.029 119.070 -0.068 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 55.861 56.048 -0.313 0.000 1.023 231 H CB 0.000 29.253 29.762 -0.848 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496