REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cff_1_A 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 0.000 174.701 174.600 0.168 0.000 1.055 66 S CA 0.000 58.246 58.200 0.077 0.000 1.107 66 S CB 0.000 63.351 63.200 0.252 0.000 0.593 67 K N 0.728 121.128 120.400 -0.001 0.000 2.486 67 K HA 0.083 4.415 4.320 0.019 0.000 0.194 67 K C 1.528 177.988 176.600 -0.234 0.000 1.033 67 K CA 0.707 56.733 56.287 -0.435 0.000 1.004 67 K CB -0.378 31.240 32.500 -1.470 0.000 0.798 67 K HN 0.546 nan 8.250 nan 0.000 0.495 68 T N 0.590 115.248 114.554 0.173 0.000 2.962 68 T HA -0.021 4.340 4.350 0.019 0.000 0.270 68 T C 0.435 175.027 174.700 -0.179 0.000 1.088 68 T CA 0.711 62.874 62.100 0.104 0.000 1.127 68 T CB -0.156 68.797 68.868 0.141 0.000 0.883 68 T HN 0.058 nan 8.240 nan 0.000 0.493 69 F N 1.892 121.916 119.950 0.123 0.000 2.467 69 F HA 0.496 5.061 4.527 0.063 0.000 0.349 69 F C -0.019 175.781 175.800 -0.000 0.000 1.182 69 F CA -0.778 57.265 58.000 0.072 0.000 1.279 69 F CB -0.248 38.789 39.000 0.062 0.000 1.626 69 F HN -0.026 nan 8.300 nan 0.000 0.596 70 I N 1.638 122.274 120.570 0.109 0.000 2.569 70 I HA 0.247 4.428 4.170 0.019 0.000 0.290 70 I C -0.430 175.710 176.117 0.037 0.000 1.088 70 I CA -1.076 60.219 61.300 -0.008 0.000 1.047 70 I CB 2.439 40.379 38.000 -0.100 0.000 1.237 70 I HN 0.145 nan 8.210 nan 0.000 0.421 71 K N 5.997 126.357 120.400 -0.066 0.000 2.284 71 K HA 0.324 4.655 4.320 0.019 0.000 0.287 71 K C -1.572 174.956 176.600 -0.121 0.000 1.081 71 K CA -0.250 56.024 56.287 -0.022 0.000 0.910 71 K CB 0.482 32.964 32.500 -0.030 0.000 1.088 71 K HN 0.406 nan 8.250 nan 0.000 0.478 72 Y N 3.061 123.323 120.300 -0.064 0.000 2.313 72 Y HA 0.212 4.780 4.550 0.030 0.000 0.332 72 Y C 0.430 176.272 175.900 -0.098 0.000 1.071 72 Y CA -0.461 57.576 58.100 -0.104 0.000 1.169 72 Y CB 1.497 39.885 38.460 -0.121 0.000 1.192 72 Y HN 0.343 nan 8.280 nan 0.000 0.487 73 V N -1.019 118.879 119.914 -0.025 0.000 3.113 73 V HA 0.667 4.799 4.120 0.019 0.000 0.316 73 V C 0.294 176.353 176.094 -0.059 0.000 1.125 73 V CA -1.123 61.162 62.300 -0.026 0.000 1.026 73 V CB 1.640 33.446 31.823 -0.029 0.000 1.080 73 V HN 0.796 nan 8.190 nan 0.000 0.444 74 S N 0.897 116.598 115.700 0.001 0.000 3.586 74 S HA -0.116 4.365 4.470 0.019 0.000 0.309 74 S C 1.296 175.930 174.600 0.056 0.000 1.195 74 S CA 1.470 59.704 58.200 0.057 0.000 0.895 74 S CB -1.656 61.616 63.200 0.119 0.000 0.983 74 S HN 2.853 nan 8.310 nan 0.000 0.563 75 G N 0.149 108.961 108.800 0.021 0.000 2.249 75 G HA2 -0.308 3.663 3.960 0.019 0.000 0.273 75 G HA3 -0.308 3.663 3.960 0.019 0.000 0.273 75 G C -0.015 174.868 174.900 -0.028 0.000 1.036 75 G CA 0.392 45.501 45.100 0.014 0.000 0.824 75 G HN 0.805 nan 8.290 nan 0.000 0.504 76 I N 2.179 122.688 120.570 -0.101 0.000 2.416 76 I HA 0.225 4.406 4.170 0.019 0.000 0.288 76 I C -1.219 174.776 176.117 -0.204 0.000 1.051 76 I CA -2.046 59.142 61.300 -0.187 0.000 1.375 76 I CB 0.885 38.676 38.000 -0.348 0.000 1.407 76 I HN -0.027 nan 8.210 nan 0.000 0.516 77 P HA -0.004 nan 4.420 nan 0.000 0.271 77 P C -0.840 176.133 177.300 -0.545 0.000 1.218 77 P CA -0.145 62.779 63.100 -0.294 0.000 0.780 77 P CB 0.775 32.374 31.700 -0.168 0.000 0.901 78 D N 1.842 121.846 120.400 -0.660 0.000 2.485 78 D HA 0.024 4.676 4.640 0.019 0.000 0.221 78 D C 0.755 176.775 176.300 -0.466 0.000 1.112 78 D CA -0.650 52.786 54.000 -0.940 0.000 0.911 78 D CB -0.084 40.209 40.800 -0.845 0.000 1.019 78 D HN 0.261 nan 8.370 nan 0.000 0.516 79 Y N 3.752 123.688 120.300 -0.606 0.000 2.256 79 Y HA -0.235 4.334 4.550 0.031 0.000 0.288 79 Y C 0.998 176.452 175.900 -0.743 0.000 1.155 79 Y CA 1.755 59.444 58.100 -0.685 0.000 1.203 79 Y CB -0.110 37.806 38.460 -0.907 0.000 0.980 79 Y HN 0.332 nan 8.280 nan 0.000 0.530 80 F N -0.218 119.504 119.950 -0.380 0.000 2.179 80 F HA -0.007 4.521 4.527 0.001 0.000 0.292 80 F C 2.268 177.871 175.800 -0.328 0.000 1.089 80 F CA 1.266 58.904 58.000 -0.603 0.000 1.295 80 F CB -0.697 37.943 39.000 -0.600 0.000 1.041 80 F HN -0.232 nan 8.300 nan 0.000 0.487 81 K N 0.232 120.662 120.400 0.050 0.000 2.148 81 K HA -0.171 4.160 4.320 0.019 0.000 0.204 81 K C 1.968 178.608 176.600 0.067 0.000 1.050 81 K CA 1.197 57.596 56.287 0.187 0.000 0.942 81 K CB -0.352 32.211 32.500 0.104 0.000 0.724 81 K HN 0.377 nan 8.250 nan 0.000 0.446 82 Q N 0.213 119.935 119.800 -0.130 0.000 2.234 82 Q HA -0.095 4.256 4.340 0.019 0.000 0.206 82 Q C 1.786 177.674 176.000 -0.187 0.000 0.980 82 Q CA 1.157 56.867 55.803 -0.154 0.000 0.869 82 Q CB 0.056 28.659 28.738 -0.224 0.000 0.912 82 Q HN 0.178 nan 8.270 nan 0.000 0.436 83 S N 0.009 115.511 115.700 -0.329 0.000 2.515 83 S HA 0.001 4.483 4.470 0.019 0.000 0.231 83 S C 0.102 174.521 174.600 -0.302 0.000 0.987 83 S CA 0.253 58.229 58.200 -0.373 0.000 0.936 83 S CB -0.007 62.934 63.200 -0.431 0.000 0.766 83 S HN 0.152 nan 8.310 nan 0.000 0.528 84 F N 2.191 122.158 119.950 0.028 0.000 2.389 84 F HA 0.288 4.799 4.527 -0.027 0.000 0.337 84 F C -1.088 174.713 175.800 0.001 0.000 1.112 84 F CA -2.263 55.756 58.000 0.030 0.000 1.192 84 F CB 0.182 39.203 39.000 0.037 0.000 1.185 84 F HN -0.080 nan 8.300 nan 0.000 0.552 85 P HA -0.024 nan 4.420 nan 0.000 0.240 85 P C 0.634 178.057 177.300 0.205 0.000 1.190 85 P CA 0.863 64.110 63.100 0.246 0.000 0.781 85 P CB 0.251 32.025 31.700 0.124 0.000 0.931 86 E N 0.399 120.653 120.200 0.091 0.000 2.118 86 E HA 0.101 4.462 4.350 0.019 0.000 0.195 86 E C 1.400 178.007 176.600 0.012 0.000 0.992 86 E CA 1.318 57.740 56.400 0.037 0.000 0.804 86 E CB -0.754 28.944 29.700 -0.003 0.000 0.741 86 E HN 0.338 nan 8.360 nan 0.000 0.458 87 G N -0.400 108.348 108.800 -0.086 0.000 2.660 87 G HA2 -0.071 3.900 3.960 0.019 0.000 0.215 87 G HA3 -0.071 3.900 3.960 0.019 0.000 0.215 87 G C -0.478 174.360 174.900 -0.103 0.000 1.345 87 G CA -0.432 44.530 45.100 -0.230 0.000 0.877 87 G HN 0.390 nan 8.290 nan 0.000 0.549 88 F N -2.312 117.561 119.950 -0.129 0.000 2.711 88 F HA 0.892 5.417 4.527 -0.003 0.000 0.313 88 F C 0.020 175.845 175.800 0.041 0.000 1.141 88 F CA -0.286 57.694 58.000 -0.034 0.000 0.941 88 F CB 1.360 40.362 39.000 0.003 0.000 1.349 88 F HN 1.304 nan 8.300 nan 0.000 0.464 89 T N -1.218 113.516 114.554 0.301 0.000 2.930 89 T HA 0.759 5.121 4.350 0.019 0.000 0.290 89 T C -1.392 173.529 174.700 0.368 0.000 1.052 89 T CA -0.605 61.552 62.100 0.095 0.000 1.017 89 T CB 2.244 71.114 68.868 0.004 0.000 1.137 89 T HN 1.262 nan 8.240 nan 0.000 0.511 90 W N 0.823 122.148 121.300 0.042 0.000 3.083 90 W HA 0.744 5.410 4.660 0.011 0.000 0.333 90 W C -1.464 174.981 176.519 -0.123 0.000 1.217 90 W CA -1.055 56.298 57.345 0.013 0.000 1.170 90 W CB 1.207 30.730 29.460 0.105 0.000 1.437 90 W HN 1.034 nan 8.180 nan 0.000 0.557 91 E N 2.045 122.434 120.200 0.316 0.000 2.331 91 E HA 0.735 5.096 4.350 0.019 0.000 0.275 91 E C -1.678 175.074 176.600 0.252 0.000 0.895 91 E CA -1.136 55.409 56.400 0.241 0.000 0.753 91 E CB 3.470 33.275 29.700 0.175 0.000 1.216 91 E HN 0.561 nan 8.360 nan 0.000 0.434 92 R N 1.323 121.989 120.500 0.277 0.000 2.604 92 R HA 0.394 4.745 4.340 0.019 0.000 0.270 92 R C -1.603 174.804 176.300 0.179 0.000 1.052 92 R CA -0.403 55.810 56.100 0.189 0.000 0.902 92 R CB 2.660 33.072 30.300 0.186 0.000 1.233 92 R HN 0.666 nan 8.270 nan 0.000 0.455 93 T N 2.308 116.955 114.554 0.155 0.000 2.812 93 T HA 0.333 4.694 4.350 0.019 0.000 0.282 93 T C -0.831 174.004 174.700 0.225 0.000 0.990 93 T CA -0.353 61.858 62.100 0.185 0.000 0.960 93 T CB 1.682 70.631 68.868 0.134 0.000 0.948 93 T HN 0.432 nan 8.240 nan 0.000 0.438 94 T N 3.473 118.154 114.554 0.211 0.000 2.749 94 T HA 0.514 4.875 4.350 0.019 0.000 0.287 94 T C 0.388 175.159 174.700 0.118 0.000 0.970 94 T CA -0.704 61.464 62.100 0.115 0.000 0.980 94 T CB 0.674 69.579 68.868 0.061 0.000 0.924 94 T HN 0.704 nan 8.240 nan 0.000 0.456 95 T N 1.699 116.253 114.554 0.001 0.000 2.758 95 T HA 0.576 4.937 4.350 0.019 0.000 0.285 95 T C -0.641 173.914 174.700 -0.241 0.000 0.981 95 T CA -0.723 61.284 62.100 -0.154 0.000 0.965 95 T CB 0.240 69.073 68.868 -0.058 0.000 0.927 95 T HN 0.407 nan 8.240 nan 0.000 0.448 96 Y N 1.751 121.878 120.300 -0.289 0.000 2.320 96 Y HA 0.259 4.821 4.550 0.019 0.000 0.324 96 Y C 1.924 177.729 175.900 -0.159 0.000 1.190 96 Y CA -0.905 57.117 58.100 -0.131 0.000 1.215 96 Y CB 1.471 39.888 38.460 -0.072 0.000 1.221 96 Y HN 0.849 nan 8.280 nan 0.000 0.486 97 E N -0.073 120.168 120.200 0.068 0.000 2.338 97 E HA -0.199 4.162 4.350 0.019 0.000 0.197 97 E C 0.296 176.907 176.600 0.019 0.000 1.007 97 E CA 1.513 57.927 56.400 0.024 0.000 0.849 97 E CB -0.085 29.640 29.700 0.042 0.000 0.774 97 E HN 0.758 nan 8.360 nan 0.000 0.506 98 D N -0.572 119.855 120.400 0.045 0.000 2.342 98 D HA 0.133 4.784 4.640 0.019 0.000 0.221 98 D C 1.246 177.522 176.300 -0.040 0.000 1.101 98 D CA 0.378 54.389 54.000 0.018 0.000 0.837 98 D CB 0.645 41.474 40.800 0.049 0.000 0.938 98 D HN 0.343 nan 8.370 nan 0.000 0.508 99 G N -0.797 107.930 108.800 -0.123 0.000 2.218 99 G HA2 -0.130 3.841 3.960 0.019 0.000 0.216 99 G HA3 -0.130 3.841 3.960 0.019 0.000 0.216 99 G C 0.673 175.334 174.900 -0.399 0.000 0.994 99 G CA -0.180 44.800 45.100 -0.201 0.000 0.637 99 G HN 0.732 nan 8.290 nan 0.000 0.505 100 G N -0.133 108.352 108.800 -0.525 0.000 2.527 100 G HA2 0.536 4.507 3.960 0.019 0.000 0.248 100 G HA3 0.536 4.507 3.960 0.019 0.000 0.248 100 G C -0.610 173.756 174.900 -0.890 0.000 1.231 100 G CA -0.188 44.240 45.100 -1.121 0.000 0.838 100 G HN 0.379 nan 8.290 nan 0.000 0.570 101 F N 0.607 120.200 119.950 -0.594 0.000 2.556 101 F HA 0.453 4.991 4.527 0.018 0.000 0.314 101 F C -0.202 175.644 175.800 0.076 0.000 1.106 101 F CA -1.022 56.916 58.000 -0.102 0.000 0.911 101 F CB 2.452 41.416 39.000 -0.060 0.000 1.190 101 F HN 0.175 nan 8.300 nan 0.000 0.448 102 L N 3.379 124.879 121.223 0.462 0.000 2.372 102 L HA 0.558 4.909 4.340 0.019 0.000 0.273 102 L C -1.056 176.010 176.870 0.326 0.000 0.989 102 L CA 0.031 55.143 54.840 0.454 0.000 0.841 102 L CB 1.392 43.797 42.059 0.577 0.000 1.225 102 L HN 0.615 nan 8.230 nan 0.000 0.414 103 T N 3.971 118.677 114.554 0.254 0.000 2.823 103 T HA 0.845 5.206 4.350 0.019 0.000 0.279 103 T C -0.290 174.518 174.700 0.179 0.000 0.998 103 T CA -0.408 61.810 62.100 0.196 0.000 0.994 103 T CB 1.783 70.731 68.868 0.134 0.000 0.960 103 T HN 0.751 nan 8.240 nan 0.000 0.448 104 A N 2.485 125.422 122.820 0.195 0.000 2.475 104 A HA 0.707 5.038 4.320 0.019 0.000 0.301 104 A C -1.281 176.331 177.584 0.046 0.000 1.059 104 A CA -0.732 51.389 52.037 0.139 0.000 0.710 104 A CB 1.373 20.516 19.000 0.238 0.000 1.288 104 A HN 0.900 nan 8.150 nan 0.000 0.408 105 H N 1.901 120.852 119.070 -0.199 0.000 2.538 105 H HA 0.579 5.147 4.556 0.021 0.000 0.353 105 H C -1.509 173.472 175.328 -0.578 0.000 1.109 105 H CA -0.256 55.592 56.048 -0.333 0.000 1.192 105 H CB 1.815 31.471 29.762 -0.176 0.000 1.555 105 H HN 0.698 nan 8.280 nan 0.000 0.518 106 Q N 3.620 122.504 119.800 -1.527 0.000 2.372 106 Q HA 0.196 4.547 4.340 0.019 0.000 0.273 106 Q C -1.707 173.679 176.000 -1.023 0.000 1.078 106 Q CA -0.698 54.330 55.803 -1.292 0.000 0.806 106 Q CB 2.381 29.951 28.738 -1.948 0.000 1.332 106 Q HN 0.810 nan 8.270 nan 0.000 0.435 107 D N 1.990 122.073 120.400 -0.529 0.000 2.391 107 D HA 0.395 5.047 4.640 0.019 0.000 0.245 107 D C -1.217 174.947 176.300 -0.228 0.000 1.069 107 D CA -0.134 53.683 54.000 -0.305 0.000 0.831 107 D CB 1.568 42.306 40.800 -0.103 0.000 1.204 107 D HN 0.376 nan 8.370 nan 0.000 0.503 108 T N 2.318 116.675 114.554 -0.328 0.000 2.770 108 T HA 0.425 4.786 4.350 0.019 0.000 0.283 108 T C -0.461 174.152 174.700 -0.145 0.000 0.988 108 T CA -0.439 61.499 62.100 -0.270 0.000 0.957 108 T CB 1.310 69.666 68.868 -0.854 0.000 0.930 108 T HN 0.176 nan 8.240 nan 0.000 0.443 109 S N 2.244 117.982 115.700 0.063 0.000 2.599 109 S HA 0.690 5.172 4.470 0.019 0.000 0.294 109 S C -1.155 173.555 174.600 0.182 0.000 1.094 109 S CA -0.776 57.494 58.200 0.116 0.000 0.931 109 S CB 1.658 64.893 63.200 0.058 0.000 1.093 109 S HN 0.594 nan 8.310 nan 0.000 0.488 110 L N 2.403 123.742 121.223 0.194 0.000 2.287 110 L HA 0.623 4.975 4.340 0.019 0.000 0.287 110 L C -1.139 175.743 176.870 0.021 0.000 1.022 110 L CA -0.098 54.771 54.840 0.048 0.000 0.814 110 L CB 1.021 43.060 42.059 -0.034 0.000 1.217 110 L HN 0.561 nan 8.230 nan 0.000 0.420 111 D N 4.282 124.674 120.400 -0.014 0.000 2.458 111 D HA 0.557 5.208 4.640 0.019 0.000 0.258 111 D C 0.763 177.048 176.300 -0.025 0.000 1.134 111 D CA 0.831 54.825 54.000 -0.011 0.000 0.915 111 D CB 0.674 41.467 40.800 -0.011 0.000 1.028 111 D HN 0.868 nan 8.370 nan 0.000 0.508 112 G N 4.171 112.957 108.800 -0.024 0.000 2.889 112 G HA2 -0.291 3.680 3.960 0.019 0.000 0.308 112 G HA3 -0.291 3.680 3.960 0.019 0.000 0.308 112 G C 0.110 174.982 174.900 -0.046 0.000 1.248 112 G CA 0.692 45.775 45.100 -0.028 0.000 0.982 112 G HN 0.687 nan 8.290 nan 0.000 0.571 116 V N 2.265 122.117 119.914 -0.102 0.000 2.409 116 V HA 0.532 4.663 4.120 0.019 0.000 0.291 116 V C -1.125 175.016 176.094 0.079 0.000 1.020 116 V CA -0.617 61.627 62.300 -0.093 0.000 0.848 116 V CB 1.612 33.423 31.823 -0.021 0.000 0.990 116 V HN 0.376 nan 8.190 nan 0.000 0.430 117 Y N 2.989 123.294 120.300 0.008 0.000 2.341 117 Y HA 0.622 5.178 4.550 0.009 0.000 0.337 117 Y C 0.304 176.181 175.900 -0.037 0.000 1.014 117 Y CA -1.944 56.144 58.100 -0.020 0.000 1.111 117 Y CB 1.565 40.042 38.460 0.029 0.000 1.194 117 Y HN 0.482 nan 8.280 nan 0.000 0.462 118 K N 3.011 123.458 120.400 0.078 0.000 2.413 118 K HA 0.683 5.014 4.320 0.019 0.000 0.257 118 K C -1.447 175.116 176.600 -0.062 0.000 0.946 118 K CA -0.726 55.570 56.287 0.015 0.000 0.823 118 K CB 2.304 34.807 32.500 0.006 0.000 1.109 118 K HN 0.352 nan 8.250 nan 0.000 0.427 119 V N 2.764 122.656 119.914 -0.037 0.000 2.604 119 V HA 0.425 4.556 4.120 0.019 0.000 0.305 119 V C -0.499 175.576 176.094 -0.031 0.000 1.043 119 V CA -1.001 61.246 62.300 -0.088 0.000 0.888 119 V CB 1.781 33.581 31.823 -0.039 0.000 0.995 119 V HN 0.651 nan 8.190 nan 0.000 0.429 120 K N 4.669 125.049 120.400 -0.034 0.000 2.345 120 K HA 0.705 5.037 4.320 0.019 0.000 0.255 120 K C -1.514 175.102 176.600 0.027 0.000 0.934 120 K CA -0.703 55.590 56.287 0.011 0.000 0.801 120 K CB 2.322 34.838 32.500 0.027 0.000 1.137 120 K HN 0.417 nan 8.250 nan 0.000 0.424 121 I N 4.267 124.864 120.570 0.046 0.000 2.498 121 I HA 0.419 4.600 4.170 0.019 0.000 0.290 121 I C -0.719 175.445 176.117 0.079 0.000 1.032 121 I CA -0.715 60.630 61.300 0.077 0.000 1.073 121 I CB 1.611 39.660 38.000 0.082 0.000 1.251 121 I HN 0.517 nan 8.210 nan 0.000 0.426 122 L N 5.090 126.375 121.223 0.103 0.000 2.404 122 L HA 0.674 5.026 4.340 0.019 0.000 0.272 122 L C 0.090 177.060 176.870 0.166 0.000 0.980 122 L CA -0.413 54.490 54.840 0.105 0.000 0.836 122 L CB 2.253 44.354 42.059 0.070 0.000 1.238 122 L HN 0.719 nan 8.230 nan 0.000 0.408 123 G N 1.976 110.898 108.800 0.203 0.000 2.495 123 G HA2 0.706 4.677 3.960 0.019 0.000 0.318 123 G HA3 0.706 4.677 3.960 0.019 0.000 0.318 123 G C -1.284 173.812 174.900 0.326 0.000 1.257 123 G CA -0.421 44.892 45.100 0.355 0.000 0.962 123 G HN 0.699 nan 8.290 nan 0.000 0.483 124 N N -0.403 118.477 118.700 0.300 0.000 2.823 124 N HA 0.313 5.064 4.740 0.019 0.000 0.251 124 N C 0.106 175.638 175.510 0.036 0.000 1.392 124 N CA -0.911 52.247 53.050 0.180 0.000 0.864 124 N CB 1.011 39.560 38.487 0.102 0.000 1.481 124 N HN 0.338 nan 8.380 nan 0.000 0.508 125 N N -1.823 116.919 118.700 0.070 0.000 2.828 125 N HA -0.179 4.572 4.740 0.019 0.000 0.248 125 N C -1.210 174.252 175.510 -0.079 0.000 1.044 125 N CA 0.698 53.761 53.050 0.022 0.000 0.851 125 N CB -1.223 37.325 38.487 0.101 0.000 1.136 125 N HN 0.503 nan 8.380 nan 0.000 0.572 126 F N 2.023 121.984 119.950 0.019 0.000 2.543 126 F HA 0.194 4.732 4.527 0.018 0.000 0.375 126 F C -1.283 174.502 175.800 -0.026 0.000 1.075 126 F CA -1.206 56.767 58.000 -0.045 0.000 1.225 126 F CB 0.089 39.034 39.000 -0.093 0.000 1.099 126 F HN -0.118 nan 8.300 nan 0.000 0.561 127 P HA 0.095 nan 4.420 nan 0.000 0.271 127 P C 0.061 177.404 177.300 0.072 0.000 1.216 127 P CA -0.048 63.097 63.100 0.075 0.000 0.771 127 P CB 1.031 32.760 31.700 0.049 0.000 0.864 128 A N 3.632 126.483 122.820 0.052 0.000 2.019 128 A HA -0.181 4.150 4.320 0.019 0.000 0.219 128 A C 1.567 179.163 177.584 0.021 0.000 1.164 128 A CA 1.714 53.773 52.037 0.036 0.000 0.644 128 A CB -0.870 18.147 19.000 0.029 0.000 0.805 128 A HN 0.660 nan 8.150 nan 0.000 0.449 129 D N -0.301 120.112 120.400 0.022 0.000 2.347 129 D HA 0.076 4.727 4.640 0.019 0.000 0.213 129 D C 1.046 177.352 176.300 0.010 0.000 0.985 129 D CA 0.702 54.710 54.000 0.013 0.000 0.879 129 D CB -0.497 40.311 40.800 0.014 0.000 0.919 129 D HN 0.299 nan 8.370 nan 0.000 0.526 130 G N 1.903 110.714 108.800 0.019 0.000 2.599 130 G HA2 0.241 4.213 3.960 0.019 0.000 0.264 130 G HA3 0.241 4.213 3.960 0.019 0.000 0.264 130 G C -1.386 173.507 174.900 -0.011 0.000 1.200 130 G CA -0.936 44.174 45.100 0.016 0.000 0.896 130 G HN -0.105 nan 8.290 nan 0.000 0.536 131 P HA -0.096 nan 4.420 nan 0.000 0.220 131 P C 1.902 179.147 177.300 -0.091 0.000 1.148 131 P CA 0.540 63.607 63.100 -0.055 0.000 0.803 131 P CB 0.156 31.819 31.700 -0.062 0.000 0.782 132 V N 0.019 119.867 119.914 -0.110 0.000 2.244 132 V HA -0.198 3.933 4.120 0.019 0.000 0.244 132 V C 2.642 178.622 176.094 -0.189 0.000 1.042 132 V CA 1.794 63.965 62.300 -0.215 0.000 1.006 132 V CB -1.074 30.514 31.823 -0.392 0.000 0.641 132 V HN 0.023 nan 8.190 nan 0.000 0.446 133 M N -0.610 118.917 119.600 -0.122 0.000 2.319 133 M HA -0.036 4.455 4.480 0.019 0.000 0.265 133 M C 2.007 178.274 176.300 -0.055 0.000 1.068 133 M CA 1.218 56.469 55.300 -0.082 0.000 1.118 133 M CB -1.072 31.515 32.600 -0.021 0.000 1.395 133 M HN 0.335 nan 8.290 nan 0.000 0.435 134 Q N -0.107 119.664 119.800 -0.048 0.000 2.451 134 Q HA 0.030 4.381 4.340 0.019 0.000 0.206 134 Q C 0.220 176.194 176.000 -0.043 0.000 0.947 134 Q CA 0.056 55.837 55.803 -0.036 0.000 0.937 134 Q CB -0.345 28.376 28.738 -0.028 0.000 1.025 134 Q HN 0.473 nan 8.270 nan 0.000 0.511 135 N N 1.044 119.707 118.700 -0.062 0.000 2.738 135 N HA -0.174 4.578 4.740 0.019 0.000 0.249 135 N C -0.596 174.884 175.510 -0.051 0.000 1.047 135 N CA 0.648 53.663 53.050 -0.058 0.000 0.707 135 N CB -0.721 37.746 38.487 -0.033 0.000 0.937 135 N HN 0.297 nan 8.380 nan 0.000 0.545 136 K N -0.802 119.559 120.400 -0.065 0.000 2.537 136 K HA 0.346 4.677 4.320 0.019 0.000 0.206 136 K C 0.298 176.846 176.600 -0.086 0.000 1.041 136 K CA 0.104 56.354 56.287 -0.061 0.000 1.090 136 K CB 0.753 33.223 32.500 -0.050 0.000 0.833 136 K HN 0.348 nan 8.250 nan 0.000 0.493 137 A N 0.127 122.879 122.820 -0.114 0.000 2.351 137 A HA 0.498 4.829 4.320 0.019 0.000 0.257 137 A C 0.920 178.414 177.584 -0.150 0.000 1.087 137 A CA -0.086 51.851 52.037 -0.166 0.000 0.798 137 A CB 0.515 19.372 19.000 -0.238 0.000 1.033 137 A HN 0.359 nan 8.150 nan 0.000 0.488 138 G N 0.096 108.790 108.800 -0.176 0.000 3.774 138 G HA2 0.580 4.551 3.960 0.019 0.000 0.287 138 G HA3 0.580 4.551 3.960 0.019 0.000 0.287 138 G C 0.651 175.473 174.900 -0.130 0.000 1.030 138 G CA 0.670 45.695 45.100 -0.126 0.000 0.824 138 G HN 2.143 nan 8.290 nan 0.000 0.518 139 G N -0.937 107.726 108.800 -0.228 0.000 2.661 139 G HA2 -0.124 3.848 3.960 0.019 0.000 0.685 139 G HA3 -0.124 3.848 3.960 0.019 0.000 0.685 139 G C -0.614 174.116 174.900 -0.283 0.000 1.298 139 G CA -0.891 44.079 45.100 -0.217 0.000 0.855 139 G HN 0.329 nan 8.290 nan 0.000 0.560 140 W N 0.694 122.029 121.300 0.059 0.000 2.449 140 W HA 0.602 5.275 4.660 0.021 0.000 0.331 140 W C 0.823 177.387 176.519 0.076 0.000 1.119 140 W CA -0.682 56.703 57.345 0.066 0.000 1.240 140 W CB 0.947 30.433 29.460 0.043 0.000 1.251 140 W HN 0.505 nan 8.180 nan 0.000 0.576 141 E N 2.276 122.693 120.200 0.362 0.000 2.392 141 E HA 0.133 4.494 4.350 0.019 0.000 0.259 141 E C -1.963 174.756 176.600 0.197 0.000 1.108 141 E CA -1.490 55.052 56.400 0.238 0.000 0.916 141 E CB -0.312 29.500 29.700 0.187 0.000 0.989 141 E HN 0.002 nan 8.360 nan 0.000 0.432 142 P HA 0.097 nan 4.420 nan 0.000 0.268 142 P C -0.337 176.998 177.300 0.059 0.000 1.208 142 P CA 0.136 63.289 63.100 0.088 0.000 0.777 142 P CB 0.528 32.266 31.700 0.064 0.000 0.875 143 G N -0.073 108.751 108.800 0.039 0.000 2.605 143 G HA2 0.594 4.566 3.960 0.019 0.000 0.296 143 G HA3 0.594 4.566 3.960 0.019 0.000 0.296 143 G C -1.264 173.650 174.900 0.024 0.000 1.304 143 G CA -0.674 44.430 45.100 0.006 0.000 0.941 143 G HN 0.725 nan 8.290 nan 0.000 0.475 144 C N -0.306 119.001 119.300 0.011 0.000 2.408 144 C HA 0.855 5.327 4.460 0.019 0.000 0.321 144 C C -0.415 174.601 174.990 0.043 0.000 1.245 144 C CA -1.095 57.950 59.018 0.045 0.000 1.523 144 C CB 0.861 28.623 27.740 0.037 0.000 2.178 144 C HN 0.862 nan 8.230 nan 0.000 0.488 145 E N 2.757 122.994 120.200 0.061 0.000 2.195 145 E HA 0.712 5.073 4.350 0.019 0.000 0.271 145 E C -0.708 175.860 176.600 -0.054 0.000 0.923 145 E CA -0.728 55.661 56.400 -0.018 0.000 0.790 145 E CB 1.443 31.109 29.700 -0.057 0.000 1.155 145 E HN 0.857 nan 8.360 nan 0.000 0.402 146 I N 1.374 121.865 120.570 -0.131 0.000 2.392 146 I HA 0.499 4.681 4.170 0.019 0.000 0.295 146 I C -1.302 174.527 176.117 -0.479 0.000 0.985 146 I CA -0.945 60.116 61.300 -0.400 0.000 1.221 146 I CB 0.937 38.800 38.000 -0.229 0.000 1.366 146 I HN 0.304 nan 8.210 nan 0.000 0.467 147 L N 7.196 127.934 121.223 -0.808 0.000 2.401 147 L HA 0.689 5.040 4.340 0.019 0.000 0.266 147 L C -0.925 175.605 176.870 -0.566 0.000 0.991 147 L CA -0.413 54.024 54.840 -0.672 0.000 0.818 147 L CB 1.988 43.613 42.059 -0.724 0.000 1.321 147 L HN 0.750 nan 8.230 nan 0.000 0.413 148 Y N -0.987 119.102 120.300 -0.352 0.000 2.662 148 Y HA 0.464 5.026 4.550 0.019 0.000 0.334 148 Y C -0.851 174.988 175.900 -0.102 0.000 1.185 148 Y CA -1.275 56.729 58.100 -0.160 0.000 1.074 148 Y CB 0.975 39.452 38.460 0.028 0.000 1.330 148 Y HN 0.597 nan 8.280 nan 0.000 0.458 149 E N 1.726 121.987 120.200 0.102 0.000 2.344 149 E HA 0.512 4.874 4.350 0.019 0.000 0.270 149 E C -1.452 175.199 176.600 0.084 0.000 1.021 149 E CA -0.350 56.055 56.400 0.008 0.000 0.887 149 E CB 0.921 30.634 29.700 0.023 0.000 0.997 149 E HN 0.578 nan 8.360 nan 0.000 0.429 150 V N 4.578 124.485 119.914 -0.013 0.000 2.686 150 V HA 0.118 4.249 4.120 0.019 0.000 0.306 150 V C -0.583 175.513 176.094 0.004 0.000 1.065 150 V CA -0.833 61.483 62.300 0.027 0.000 0.894 150 V CB 1.905 33.733 31.823 0.007 0.000 1.004 150 V HN 0.897 nan 8.190 nan 0.000 0.424 151 D N 3.386 123.800 120.400 0.023 0.000 2.811 151 D HA -0.199 4.453 4.640 0.019 0.000 0.231 151 D C 1.335 177.645 176.300 0.017 0.000 1.157 151 D CA 1.906 55.918 54.000 0.020 0.000 0.716 151 D CB -1.186 39.625 40.800 0.018 0.000 1.077 151 D HN 1.627 nan 8.370 nan 0.000 0.428 152 G N -2.093 106.715 108.800 0.013 0.000 2.162 152 G HA2 -0.207 3.764 3.960 0.019 0.000 0.260 152 G HA3 -0.207 3.764 3.960 0.019 0.000 0.260 152 G C 0.482 175.393 174.900 0.017 0.000 0.976 152 G CA 1.295 46.406 45.100 0.018 0.000 0.655 152 G HN 1.278 nan 8.290 nan 0.000 0.533 153 V N -3.141 116.761 119.914 -0.020 0.000 3.181 153 V HA 0.929 5.061 4.120 0.019 0.000 0.314 153 V C 0.069 176.028 176.094 -0.225 0.000 1.173 153 V CA -1.477 60.789 62.300 -0.055 0.000 1.052 153 V CB 1.998 33.840 31.823 0.033 0.000 1.123 153 V HN 0.736 nan 8.190 nan 0.000 0.454 154 L N 2.061 123.061 121.223 -0.372 0.000 2.287 154 L HA 0.747 5.098 4.340 0.019 0.000 0.287 154 L C -0.204 176.572 176.870 -0.158 0.000 1.022 154 L CA -0.064 54.520 54.840 -0.427 0.000 0.814 154 L CB 0.811 42.350 42.059 -0.866 0.000 1.217 154 L HN 1.134 nan 8.230 nan 0.000 0.420 155 C N 4.074 123.204 119.300 -0.283 0.000 2.366 155 C HA 0.957 5.428 4.460 0.019 0.000 0.345 155 C C 0.414 175.211 174.990 -0.322 0.000 1.209 155 C CA 0.026 58.849 59.018 -0.326 0.000 2.050 155 C CB 0.223 27.660 27.740 -0.505 0.000 2.359 155 C HN 1.010 nan 8.230 nan 0.000 0.527 156 G N 4.686 113.374 108.800 -0.188 0.000 2.566 156 G HA2 0.633 4.604 3.960 0.019 0.000 0.311 156 G HA3 0.633 4.604 3.960 0.019 0.000 0.311 156 G C -1.642 173.152 174.900 -0.177 0.000 1.322 156 G CA -0.109 44.929 45.100 -0.103 0.000 0.969 156 G HN 0.781 nan 8.290 nan 0.000 0.490 157 Q N 0.243 119.946 119.800 -0.162 0.000 2.305 157 Q HA 0.640 4.991 4.340 0.019 0.000 0.271 157 Q C -0.774 175.143 176.000 -0.138 0.000 1.046 157 Q CA -0.682 55.027 55.803 -0.157 0.000 0.798 157 Q CB 2.336 31.032 28.738 -0.071 0.000 1.286 157 Q HN 0.887 nan 8.270 nan 0.000 0.435 158 S N 1.818 117.407 115.700 -0.186 0.000 2.550 158 S HA 0.718 5.199 4.470 0.019 0.000 0.270 158 S C -1.090 173.403 174.600 -0.178 0.000 1.145 158 S CA -0.793 57.314 58.200 -0.156 0.000 0.852 158 S CB 1.181 64.273 63.200 -0.178 0.000 1.119 158 S HN 0.442 nan 8.310 nan 0.000 0.465 159 L N 2.159 123.306 121.223 -0.127 0.000 2.329 159 L HA 0.654 5.005 4.340 0.019 0.000 0.279 159 L C -0.260 176.543 176.870 -0.111 0.000 1.014 159 L CA -0.583 54.186 54.840 -0.117 0.000 0.814 159 L CB 1.665 43.684 42.059 -0.067 0.000 1.257 159 L HN 0.610 nan 8.230 nan 0.000 0.424 160 M N 2.186 121.715 119.600 -0.118 0.000 2.662 160 M HA 0.737 5.228 4.480 0.019 0.000 0.310 160 M C -0.767 175.635 176.300 0.171 0.000 1.204 160 M CA -0.625 54.645 55.300 -0.051 0.000 0.891 160 M CB 2.622 35.014 32.600 -0.346 0.000 1.732 160 M HN 0.636 nan 8.290 nan 0.000 0.467 161 A N 2.330 125.357 122.820 0.344 0.000 2.357 161 A HA 0.701 5.032 4.320 0.019 0.000 0.295 161 A C -1.551 176.314 177.584 0.468 0.000 1.121 161 A CA -0.589 51.662 52.037 0.356 0.000 0.742 161 A CB 0.986 20.081 19.000 0.158 0.000 1.181 161 A HN 0.719 nan 8.150 nan 0.000 0.454 162 L N 2.295 123.670 121.223 0.253 0.000 2.290 162 L HA 0.374 4.725 4.340 0.019 0.000 0.284 162 L C 0.252 177.063 176.870 -0.098 0.000 1.078 162 L CA 0.118 54.827 54.840 -0.218 0.000 0.815 162 L CB 0.601 42.385 42.059 -0.458 0.000 1.162 162 L HN 0.637 nan 8.230 nan 0.000 0.435 163 K N 4.457 124.752 120.400 -0.175 0.000 2.368 163 K HA 0.325 4.656 4.320 0.019 0.000 0.282 163 K C -0.831 175.625 176.600 -0.240 0.000 1.035 163 K CA -0.253 55.878 56.287 -0.261 0.000 0.973 163 K CB 0.382 32.775 32.500 -0.178 0.000 0.957 163 K HN 0.613 nan 8.250 nan 0.000 0.474 164 C N 3.722 122.872 119.300 -0.251 0.000 2.848 164 C HA 0.447 4.919 4.460 0.019 0.000 0.317 164 C C -2.346 172.563 174.990 -0.135 0.000 1.260 164 C CA -1.940 56.983 59.018 -0.159 0.000 1.656 164 C CB 1.339 29.012 27.740 -0.112 0.000 2.174 164 C HN 0.644 nan 8.230 nan 0.000 0.479 165 P HA 0.251 nan 4.420 nan 0.000 0.265 165 P C 0.591 177.854 177.300 -0.061 0.000 1.187 165 P CA 1.700 64.759 63.100 -0.068 0.000 0.766 165 P CB 0.162 31.832 31.700 -0.049 0.000 0.820 166 G N 2.281 111.050 108.800 -0.052 0.000 2.171 166 G HA2 -0.027 3.944 3.960 0.019 0.000 0.238 166 G HA3 -0.027 3.944 3.960 0.019 0.000 0.238 166 G C 0.778 175.652 174.900 -0.043 0.000 1.039 166 G CA 0.360 45.437 45.100 -0.038 0.000 0.759 166 G HN 1.032 nan 8.290 nan 0.000 0.501 167 G N -1.374 107.385 108.800 -0.068 0.000 2.203 167 G HA2 -0.293 3.679 3.960 0.019 0.000 0.263 167 G HA3 -0.293 3.679 3.960 0.019 0.000 0.263 167 G C 0.516 175.351 174.900 -0.108 0.000 1.012 167 G CA 1.313 46.366 45.100 -0.078 0.000 0.749 167 G HN 1.040 nan 8.290 nan 0.000 0.512 168 R N -0.988 119.425 120.500 -0.146 0.000 2.549 168 R HA 0.695 5.047 4.340 0.019 0.000 0.267 168 R C -0.261 175.865 176.300 -0.290 0.000 1.045 168 R CA -0.618 55.419 56.100 -0.104 0.000 1.115 168 R CB 0.679 30.952 30.300 -0.045 0.000 1.121 168 R HN 0.487 nan 8.270 nan 0.000 0.543 169 H N -0.294 118.783 119.070 0.012 0.000 2.690 169 H HA 0.404 4.971 4.556 0.019 0.000 0.368 169 H C -1.346 174.002 175.328 0.033 0.000 1.150 169 H CA -0.779 55.281 56.048 0.020 0.000 1.174 169 H CB 1.791 31.573 29.762 0.034 0.000 1.684 169 H HN 0.175 nan 8.280 nan 0.000 0.538 170 L N 3.063 124.384 121.223 0.163 0.000 2.325 170 L HA 0.402 4.754 4.340 0.019 0.000 0.281 170 L C -0.699 176.290 176.870 0.199 0.000 1.004 170 L CA -0.565 54.368 54.840 0.156 0.000 0.823 170 L CB 0.754 42.898 42.059 0.142 0.000 1.236 170 L HN 0.844 nan 8.230 nan 0.000 0.415 171 N N 3.917 122.708 118.700 0.150 0.000 2.482 171 N HA 0.760 5.512 4.740 0.019 0.000 0.279 171 N C -0.812 174.715 175.510 0.028 0.000 1.182 171 N CA -0.389 52.726 53.050 0.109 0.000 0.969 171 N CB 1.653 40.175 38.487 0.057 0.000 1.201 171 N HN 0.752 nan 8.380 nan 0.000 0.523 172 C N -1.878 117.378 119.300 -0.073 0.000 3.288 172 C HA 0.754 5.225 4.460 0.019 0.000 0.318 172 C C -0.915 173.943 174.990 -0.220 0.000 1.356 172 C CA -1.192 57.663 59.018 -0.271 0.000 1.359 172 C CB 1.039 28.329 27.740 -0.750 0.000 1.688 172 C HN 1.030 nan 8.230 nan 0.000 0.467 173 R N 1.019 121.391 120.500 -0.213 0.000 2.534 173 R HA 0.784 5.136 4.340 0.019 0.000 0.301 173 R C -1.800 174.367 176.300 -0.222 0.000 0.961 173 R CA -0.595 55.378 56.100 -0.212 0.000 0.871 173 R CB 1.126 31.325 30.300 -0.168 0.000 1.170 173 R HN 0.758 nan 8.270 nan 0.000 0.446 174 L N 4.754 125.803 121.223 -0.291 0.000 2.272 174 L HA 0.350 4.701 4.340 0.019 0.000 0.289 174 L C -0.731 175.959 176.870 -0.300 0.000 1.032 174 L CA -0.385 54.320 54.840 -0.225 0.000 0.810 174 L CB 1.278 43.178 42.059 -0.265 0.000 1.205 174 L HN 0.609 nan 8.230 nan 0.000 0.422 175 H N 0.997 120.014 119.070 -0.088 0.000 2.623 175 H HA 0.596 5.163 4.556 0.019 0.000 0.299 175 H C -0.486 174.772 175.328 -0.116 0.000 1.052 175 H CA -0.410 55.590 56.048 -0.080 0.000 1.231 175 H CB 0.788 30.533 29.762 -0.029 0.000 1.389 175 H HN 0.501 nan 8.280 nan 0.000 0.469 176 T N 2.526 117.005 114.554 -0.124 0.000 2.856 176 T HA 0.481 4.843 4.350 0.019 0.000 0.283 176 T C 0.043 174.546 174.700 -0.328 0.000 1.008 176 T CA -0.844 61.083 62.100 -0.288 0.000 0.997 176 T CB 1.595 70.120 68.868 -0.571 0.000 0.992 176 T HN 0.438 nan 8.240 nan 0.000 0.454 177 T N 2.763 117.140 114.554 -0.296 0.000 2.812 177 T HA 0.490 4.851 4.350 0.019 0.000 0.282 177 T C -1.189 173.384 174.700 -0.211 0.000 0.990 177 T CA -0.516 61.457 62.100 -0.213 0.000 0.960 177 T CB 0.350 69.186 68.868 -0.054 0.000 0.948 177 T HN 0.416 nan 8.240 nan 0.000 0.438 178 Y N 2.223 122.598 120.300 0.126 0.000 2.328 178 Y HA 0.541 5.106 4.550 0.024 0.000 0.337 178 Y C 0.924 176.993 175.900 0.282 0.000 1.008 178 Y CA -1.023 57.249 58.100 0.286 0.000 1.129 178 Y CB 1.040 39.686 38.460 0.309 0.000 1.185 178 Y HN 0.306 nan 8.280 nan 0.000 0.476 179 R N 1.877 122.662 120.500 0.475 0.000 2.371 179 R HA 0.343 4.694 4.340 0.019 0.000 0.312 179 R C -0.413 176.071 176.300 0.307 0.000 0.980 179 R CA -0.614 55.694 56.100 0.347 0.000 0.867 179 R CB 1.769 32.205 30.300 0.226 0.000 1.163 179 R HN 0.620 nan 8.270 nan 0.000 0.492 180 S N 1.439 117.255 115.700 0.193 0.000 2.568 180 S HA 0.032 4.513 4.470 0.019 0.000 0.282 180 S C 0.887 175.497 174.600 0.016 0.000 1.338 180 S CA -0.062 58.092 58.200 -0.077 0.000 1.045 180 S CB 0.579 63.511 63.200 -0.446 0.000 0.873 180 S HN 0.546 nan 8.310 nan 0.000 0.516 181 K N 2.045 122.443 120.400 -0.003 0.000 2.444 181 K HA 0.138 4.469 4.320 0.019 0.000 0.193 181 K C 0.330 176.918 176.600 -0.020 0.000 1.024 181 K CA 0.220 56.510 56.287 0.005 0.000 1.077 181 K CB 0.189 32.694 32.500 0.008 0.000 0.833 181 K HN 0.416 nan 8.250 nan 0.000 0.517 182 K N 2.305 122.669 120.400 -0.060 0.000 2.144 182 K HA 0.181 4.512 4.320 0.019 0.000 0.270 182 K C -2.399 174.181 176.600 -0.033 0.000 1.005 182 K CA -1.927 54.324 56.287 -0.059 0.000 0.932 182 K CB 0.805 33.240 32.500 -0.108 0.000 1.021 182 K HN -0.110 nan 8.250 nan 0.000 0.462 183 P HA -0.011 nan 4.420 nan 0.000 0.269 183 P C -0.047 177.252 177.300 -0.002 0.000 1.215 183 P CA 0.065 63.163 63.100 -0.002 0.000 0.780 183 P CB 0.822 32.522 31.700 -0.001 0.000 0.898 184 A N 2.764 125.593 122.820 0.015 0.000 1.986 184 A HA -0.216 4.115 4.320 0.019 0.000 0.220 184 A C 2.199 179.790 177.584 0.011 0.000 1.171 184 A CA 2.323 54.374 52.037 0.023 0.000 0.640 184 A CB -1.655 17.363 19.000 0.031 0.000 0.811 184 A HN 0.677 nan 8.150 nan 0.000 0.451 185 S N -0.559 115.144 115.700 0.005 0.000 2.442 185 S HA 0.153 4.635 4.470 0.019 0.000 0.236 185 S C 1.569 176.166 174.600 -0.005 0.000 1.007 185 S CA 1.125 59.326 58.200 0.002 0.000 0.965 185 S CB -0.347 62.855 63.200 0.002 0.000 0.773 185 S HN 1.014 nan 8.310 nan 0.000 0.504 186 A N -0.043 122.769 122.820 -0.014 0.000 2.387 186 A HA 0.615 4.946 4.320 0.019 0.000 0.234 186 A C 0.115 177.676 177.584 -0.039 0.000 1.253 186 A CA -0.287 51.735 52.037 -0.024 0.000 0.894 186 A CB 0.061 19.044 19.000 -0.027 0.000 0.963 186 A HN 0.404 nan 8.150 nan 0.000 0.508 187 L N -0.179 121.025 121.223 -0.031 0.000 2.346 187 L HA 0.524 4.875 4.340 0.019 0.000 0.276 187 L C -0.297 176.566 176.870 -0.011 0.000 1.006 187 L CA -0.804 54.012 54.840 -0.039 0.000 0.817 187 L CB 1.796 43.841 42.059 -0.023 0.000 1.272 187 L HN 0.079 nan 8.230 nan 0.000 0.421 188 K N 3.962 124.348 120.400 -0.025 0.000 2.268 188 K HA 0.450 4.781 4.320 0.019 0.000 0.276 188 K C -0.649 175.952 176.600 0.002 0.000 1.080 188 K CA -0.316 55.962 56.287 -0.015 0.000 0.910 188 K CB 0.383 32.862 32.500 -0.035 0.000 1.163 188 K HN 0.361 nan 8.250 nan 0.000 0.465 189 M N 6.552 126.164 119.600 0.020 0.000 2.188 189 M HA 0.216 4.707 4.480 0.019 0.000 0.354 189 M C -1.959 174.337 176.300 -0.007 0.000 1.342 189 M CA -2.377 52.928 55.300 0.008 0.000 1.117 189 M CB 0.262 32.862 32.600 0.000 0.000 1.670 189 M HN 0.455 nan 8.290 nan 0.000 0.466 190 P HA 0.132 nan 4.420 nan 0.000 0.272 190 P C -0.199 177.161 177.300 0.101 0.000 1.223 190 P CA -0.168 62.929 63.100 -0.006 0.000 0.784 190 P CB 0.876 32.538 31.700 -0.063 0.000 0.923 191 E N 0.705 121.002 120.200 0.162 0.000 2.416 191 E HA 0.055 4.416 4.350 0.019 0.000 0.254 191 E C 0.017 176.838 176.600 0.368 0.000 1.241 191 E CA -0.393 56.164 56.400 0.262 0.000 0.969 191 E CB 0.200 30.088 29.700 0.314 0.000 0.999 191 E HN 0.414 nan 8.360 nan 0.000 0.481 192 F N 3.010 123.069 119.950 0.182 0.000 2.612 192 F HA -0.089 4.451 4.527 0.022 0.000 0.389 192 F C 0.784 176.660 175.800 0.126 0.000 1.055 192 F CA 0.803 58.855 58.000 0.085 0.000 1.232 192 F CB 0.179 39.151 39.000 -0.047 0.000 1.044 192 F HN 0.362 nan 8.300 nan 0.000 0.560 193 H N 3.769 122.488 119.070 -0.585 0.000 2.918 193 H HA 0.429 4.997 4.556 0.020 0.000 0.303 193 H C -1.930 172.875 175.328 -0.871 0.000 1.380 193 H CA -1.257 54.485 56.048 -0.510 0.000 1.134 193 H CB 0.698 30.280 29.762 -0.300 0.000 1.842 193 H HN 0.449 nan 8.280 nan 0.000 0.533 194 F N 0.062 119.945 119.950 -0.111 0.000 2.522 194 F HA 0.446 4.984 4.527 0.018 0.000 0.324 194 F C 0.095 175.821 175.800 -0.124 0.000 1.077 194 F CA -0.699 57.209 58.000 -0.155 0.000 0.944 194 F CB 2.228 41.203 39.000 -0.041 0.000 1.175 194 F HN 0.398 nan 8.300 nan 0.000 0.468 195 E N 1.794 122.010 120.200 0.026 0.000 2.165 195 E HA 0.243 4.604 4.350 0.019 0.000 0.266 195 E C -1.486 175.097 176.600 -0.028 0.000 0.889 195 E CA -0.915 55.446 56.400 -0.065 0.000 0.756 195 E CB 1.514 31.173 29.700 -0.069 0.000 1.131 195 E HN 0.425 nan 8.360 nan 0.000 0.411 196 D N 2.202 122.523 120.400 -0.132 0.000 2.264 196 D HA 0.230 4.881 4.640 0.019 0.000 0.250 196 D C -0.417 175.728 176.300 -0.259 0.000 1.113 196 D CA 0.198 54.133 54.000 -0.108 0.000 0.871 196 D CB 0.762 41.505 40.800 -0.095 0.000 1.167 196 D HN 0.366 nan 8.370 nan 0.000 0.447 197 H N 1.553 120.570 119.070 -0.088 0.000 2.667 197 H HA 0.389 4.956 4.556 0.017 0.000 0.353 197 H C -0.438 174.846 175.328 -0.073 0.000 1.072 197 H CA -0.575 55.408 56.048 -0.107 0.000 1.214 197 H CB 2.453 32.127 29.762 -0.146 0.000 1.600 197 H HN 0.213 nan 8.280 nan 0.000 0.527 198 R N 3.902 124.419 120.500 0.027 0.000 2.476 198 R HA 0.459 4.811 4.340 0.019 0.000 0.305 198 R C -1.256 175.057 176.300 0.021 0.000 0.965 198 R CA -0.577 55.552 56.100 0.049 0.000 0.867 198 R CB 0.892 31.236 30.300 0.073 0.000 1.176 198 R HN 0.525 nan 8.270 nan 0.000 0.447 199 I N 3.568 124.186 120.570 0.081 0.000 2.406 199 I HA 0.325 4.506 4.170 0.019 0.000 0.290 199 I C -0.454 175.778 176.117 0.191 0.000 0.999 199 I CA -0.562 60.795 61.300 0.095 0.000 1.124 199 I CB 2.058 40.109 38.000 0.086 0.000 1.289 199 I HN 0.521 nan 8.210 nan 0.000 0.441 200 E N 5.444 125.775 120.200 0.218 0.000 2.234 200 E HA 0.596 4.958 4.350 0.019 0.000 0.266 200 E C -1.425 175.298 176.600 0.206 0.000 0.877 200 E CA -0.695 55.843 56.400 0.229 0.000 0.758 200 E CB 3.280 33.138 29.700 0.263 0.000 1.170 200 E HN 0.211 nan 8.360 nan 0.000 0.415 201 V N 2.838 122.854 119.914 0.171 0.000 2.680 201 V HA 0.399 4.530 4.120 0.019 0.000 0.309 201 V C -0.689 175.498 176.094 0.156 0.000 1.052 201 V CA -0.893 61.508 62.300 0.170 0.000 0.908 201 V CB 1.974 33.893 31.823 0.160 0.000 1.001 201 V HN 0.570 nan 8.190 nan 0.000 0.431 202 K N 2.569 123.071 120.400 0.170 0.000 2.413 202 K HA 0.457 4.789 4.320 0.019 0.000 0.257 202 K C -0.622 176.071 176.600 0.155 0.000 0.946 202 K CA -0.500 55.864 56.287 0.129 0.000 0.823 202 K CB 2.351 34.900 32.500 0.081 0.000 1.109 202 K HN 0.717 nan 8.250 nan 0.000 0.427 203 E N 3.270 123.533 120.200 0.105 0.000 2.070 203 E HA 0.049 4.411 4.350 0.019 0.000 0.282 203 E C 0.238 176.761 176.600 -0.129 0.000 1.104 203 E CA -0.259 56.095 56.400 -0.077 0.000 0.876 203 E CB 0.626 30.306 29.700 -0.034 0.000 1.055 203 E HN 0.392 nan 8.360 nan 0.000 0.401 204 V N 4.087 123.898 119.914 -0.172 0.000 2.331 204 V HA -0.083 4.049 4.120 0.019 0.000 0.242 204 V C 0.859 176.884 176.094 -0.115 0.000 1.034 204 V CA 1.096 63.336 62.300 -0.100 0.000 1.027 204 V CB -0.112 31.678 31.823 -0.055 0.000 0.667 204 V HN 0.686 nan 8.190 nan 0.000 0.457 205 Q N 0.372 120.085 119.800 -0.145 0.000 2.337 205 Q HA 0.288 4.639 4.340 0.019 0.000 0.270 205 Q C -0.469 175.420 176.000 -0.184 0.000 1.043 205 Q CA -0.654 55.090 55.803 -0.098 0.000 0.794 205 Q CB 1.587 30.343 28.738 0.030 0.000 1.281 205 Q HN 0.295 nan 8.270 nan 0.000 0.446 206 K N 2.026 122.355 120.400 -0.118 0.000 2.437 206 K HA -0.028 4.303 4.320 0.019 0.000 0.277 206 K C 0.632 177.192 176.600 -0.067 0.000 1.073 206 K CA 1.526 57.756 56.287 -0.095 0.000 1.105 206 K CB -0.282 32.196 32.500 -0.038 0.000 0.881 206 K HN 0.948 nan 8.250 nan 0.000 0.475 207 G N 3.591 112.372 108.800 -0.032 0.000 2.175 207 G HA2 -0.307 3.664 3.960 0.019 0.000 0.265 207 G HA3 -0.307 3.664 3.960 0.019 0.000 0.265 207 G C 0.634 175.583 174.900 0.081 0.000 0.979 207 G CA 0.901 46.068 45.100 0.110 0.000 0.663 207 G HN 0.728 nan 8.290 nan 0.000 0.533 208 K N -1.455 118.899 120.400 -0.077 0.000 2.567 208 K HA 0.148 4.479 4.320 0.019 0.000 0.199 208 K C -0.000 176.413 176.600 -0.311 0.000 1.412 208 K CA 0.193 56.407 56.287 -0.122 0.000 1.020 208 K CB 0.900 33.356 32.500 -0.073 0.000 1.487 208 K HN 0.491 nan 8.250 nan 0.000 0.531 209 H N -0.535 118.391 119.070 -0.240 0.000 2.689 209 H HA 0.377 4.944 4.556 0.018 0.000 0.346 209 H C -1.470 173.630 175.328 -0.380 0.000 1.037 209 H CA -0.447 55.500 56.048 -0.168 0.000 1.234 209 H CB 1.113 30.810 29.762 -0.109 0.000 1.572 209 H HN -0.074 nan 8.280 nan 0.000 0.524 210 Y N 0.410 120.781 120.300 0.118 0.000 2.570 210 Y HA 0.421 4.982 4.550 0.019 0.000 0.345 210 Y C -0.066 175.886 175.900 0.088 0.000 1.014 210 Y CA -0.953 57.199 58.100 0.087 0.000 1.063 210 Y CB 2.033 40.531 38.460 0.064 0.000 1.272 210 Y HN 0.508 nan 8.280 nan 0.000 0.477 211 E N 1.260 121.606 120.200 0.244 0.000 2.222 211 E HA 0.387 4.748 4.350 0.019 0.000 0.267 211 E C -1.541 175.167 176.600 0.179 0.000 0.884 211 E CA -1.033 55.470 56.400 0.172 0.000 0.764 211 E CB 2.657 32.428 29.700 0.117 0.000 1.169 211 E HN 0.468 nan 8.360 nan 0.000 0.413 212 Q N 2.654 122.547 119.800 0.156 0.000 2.323 212 Q HA 0.332 4.683 4.340 0.019 0.000 0.271 212 Q C -1.997 174.104 176.000 0.169 0.000 1.048 212 Q CA -0.820 55.076 55.803 0.155 0.000 0.792 212 Q CB 1.597 30.407 28.738 0.120 0.000 1.280 212 Q HN 0.622 nan 8.270 nan 0.000 0.441 213 Y N 2.101 122.432 120.300 0.052 0.000 2.393 213 Y HA 0.578 5.140 4.550 0.020 0.000 0.341 213 Y C -1.403 174.520 175.900 0.038 0.000 0.988 213 Y CA -0.554 57.564 58.100 0.031 0.000 1.078 213 Y CB 1.840 40.317 38.460 0.030 0.000 1.203 213 Y HN 0.718 nan 8.280 nan 0.000 0.453 214 E N 4.041 123.773 120.200 -0.780 0.000 2.314 214 E HA 0.778 5.139 4.350 0.019 0.000 0.272 214 E C -1.938 174.170 176.600 -0.819 0.000 0.884 214 E CA -1.111 54.889 56.400 -0.667 0.000 0.753 214 E CB 1.755 31.313 29.700 -0.236 0.000 1.213 214 E HN 0.866 nan 8.360 nan 0.000 0.432 215 A N 2.299 124.791 122.820 -0.546 0.000 2.371 215 A HA 0.875 5.207 4.320 0.019 0.000 0.311 215 A C -1.267 176.182 177.584 -0.226 0.000 1.068 215 A CA -0.167 51.696 52.037 -0.291 0.000 0.744 215 A CB 1.644 20.570 19.000 -0.123 0.000 1.239 215 A HN 0.585 nan 8.150 nan 0.000 0.435 216 A N 1.427 124.104 122.820 -0.239 0.000 2.449 216 A HA 0.767 5.098 4.320 0.019 0.000 0.302 216 A C -1.282 176.110 177.584 -0.320 0.000 1.048 216 A CA -0.494 51.288 52.037 -0.426 0.000 0.708 216 A CB 1.615 20.256 19.000 -0.599 0.000 1.274 216 A HN 1.420 nan 8.150 nan 0.000 0.410 217 V N 0.946 120.647 119.914 -0.356 0.000 2.733 217 V HA 0.722 4.854 4.120 0.019 0.000 0.306 217 V C 0.174 176.068 176.094 -0.333 0.000 1.084 217 V CA -0.332 61.798 62.300 -0.284 0.000 0.905 217 V CB 1.704 33.425 31.823 -0.170 0.000 1.010 217 V HN 1.457 nan 8.190 nan 0.000 0.424 218 A N 5.575 128.116 122.820 -0.464 0.000 2.292 218 A HA 1.001 5.332 4.320 0.019 0.000 0.319 218 A C -0.092 177.318 177.584 -0.291 0.000 1.206 218 A CA -0.546 51.223 52.037 -0.447 0.000 0.835 218 A CB 0.860 19.259 19.000 -1.002 0.000 1.164 218 A HN 1.055 nan 8.150 nan 0.000 0.505 219 R N 0.793 121.212 120.500 -0.136 0.000 2.733 219 R HA 0.640 4.992 4.340 0.019 0.000 0.272 219 R C -1.657 174.649 176.300 0.010 0.000 1.029 219 R CA -0.849 55.182 56.100 -0.115 0.000 0.888 219 R CB 0.518 30.810 30.300 -0.013 0.000 1.251 219 R HN 0.443 nan 8.270 nan 0.000 0.464 223 A N 0.572 123.399 122.820 0.012 0.000 1.969 223 A HA 0.436 4.768 4.320 0.019 0.000 0.218 223 A C 1.251 178.835 177.584 -0.001 0.000 1.169 223 A CA 1.555 53.588 52.037 -0.006 0.000 0.635 223 A CB -0.034 18.944 19.000 -0.037 0.000 0.810 223 A HN 0.267 nan 8.150 nan 0.000 0.445 224 A N 1.218 124.041 122.820 0.005 0.000 2.431 224 A HA 0.599 4.930 4.320 0.019 0.000 0.318 224 A C -2.431 175.174 177.584 0.035 0.000 1.330 224 A CA -1.308 50.737 52.037 0.013 0.000 0.804 224 A CB 0.166 19.167 19.000 0.001 0.000 1.135 224 A HN 0.298 nan 8.150 nan 0.000 0.483 225 P HA 0.351 nan 4.420 nan 0.000 0.277 225 P C 0.187 177.511 177.300 0.040 0.000 1.240 225 P CA -0.165 62.962 63.100 0.044 0.000 0.798 225 P CB 1.378 33.098 31.700 0.033 0.000 0.979 226 S N 0.538 116.266 115.700 0.046 0.000 2.603 226 S HA 0.143 4.624 4.470 0.019 0.000 0.268 226 S C 0.712 175.317 174.600 0.008 0.000 1.317 226 S CA -0.441 57.783 58.200 0.040 0.000 1.012 226 S CB 0.123 63.357 63.200 0.057 0.000 0.926 226 S HN 0.367 nan 8.310 nan 0.000 0.539 227 K N 2.874 123.274 120.400 0.000 0.000 2.455 227 K HA 0.300 4.631 4.320 0.019 0.000 0.206 227 K C 0.151 176.721 176.600 -0.051 0.000 1.027 227 K CA 0.077 56.352 56.287 -0.020 0.000 1.113 227 K CB 0.143 32.636 32.500 -0.011 0.000 0.850 227 K HN 0.555 nan 8.250 nan 0.000 0.503 228 L N -1.108 120.063 121.223 -0.087 0.000 3.086 228 L HA 0.246 4.597 4.340 0.019 0.000 0.274 228 L C 0.899 177.595 176.870 -0.291 0.000 1.184 228 L CA 0.012 54.739 54.840 -0.190 0.000 1.002 228 L CB 0.944 42.863 42.059 -0.234 0.000 1.383 228 L HN 0.268 nan 8.230 nan 0.000 0.582 229 G N -0.020 108.660 108.800 -0.200 0.000 2.136 229 G HA2 -0.231 3.740 3.960 0.019 0.000 0.242 229 G HA3 -0.231 3.740 3.960 0.019 0.000 0.242 229 G C 0.185 174.932 174.900 -0.255 0.000 0.989 229 G CA -0.184 44.797 45.100 -0.198 0.000 0.682 229 G HN 0.343 nan 8.290 nan 0.000 0.522 230 H N 0.007 118.996 119.070 -0.136 0.000 2.679 230 H HA 0.325 4.892 4.556 0.018 0.000 0.369 230 H C 1.359 176.573 175.328 -0.190 0.000 1.178 230 H CA 0.194 56.133 56.048 -0.181 0.000 1.419 230 H CB 0.371 30.072 29.762 -0.102 0.000 1.458 230 H HN 0.559 nan 8.280 nan 0.000 0.605 231 H N 0.000 119.046 119.070 -0.040 0.000 2.539 231 H HA 0.000 4.569 4.556 0.021 0.000 0.296 231 H CA 0.000 55.899 56.048 -0.249 0.000 1.023 231 H CB 0.000 29.274 29.762 -0.814 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496