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 2a52_1_B DATA FIRST_RESID 66 DATA SEQUENCE SKTFIKYVSG IPDYFKQSFP EGFTWERTTT YEDGGFLTAH QDTSLDGDCL DATA SEQUENCE VYKVKILGNN FPADGPVMQN KAGRWEPATE IVYEVDGVLR GQVLMALKCP DATA SEQUENCE GGRHLTCHLH TTYRSKKPAS ALKMPGFHFE DHRIEIMEEV EKGKCYKQYE DATA SEQUENCE AAVGRYCDAA PSKLGHN 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 0.000 174.687 174.600 0.145 0.000 1.055 66 S CA 0.000 58.242 58.200 0.070 0.000 1.107 66 S CB 0.000 63.371 63.200 0.285 0.000 0.593 67 K N 0.647 121.032 120.400 -0.025 0.000 2.486 67 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 67 K C 1.562 178.011 176.600 -0.251 0.000 1.033 67 K CA 0.792 56.828 56.287 -0.417 0.000 1.004 67 K CB -0.422 31.248 32.500 -1.383 0.000 0.798 67 K HN 0.537 nan 8.250 nan 0.000 0.495 68 T N 0.634 115.240 114.554 0.086 0.000 2.962 68 T HA -0.038 4.312 4.350 -0.000 0.000 0.270 68 T C 0.446 174.994 174.700 -0.253 0.000 1.088 68 T CA 0.759 62.864 62.100 0.009 0.000 1.127 68 T CB -0.165 68.662 68.868 -0.068 0.000 0.883 68 T HN 0.063 nan 8.240 nan 0.000 0.493 69 F N 1.727 121.729 119.950 0.087 0.000 2.395 69 F HA 0.498 5.025 4.527 -0.001 0.000 0.347 69 F C -0.021 175.761 175.800 -0.031 0.000 1.157 69 F CA -0.763 57.258 58.000 0.035 0.000 1.272 69 F CB -0.228 38.786 39.000 0.023 0.000 1.607 69 F HN -0.026 nan 8.300 nan 0.000 0.571 70 I N 1.489 122.092 120.570 0.056 0.000 2.533 70 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 70 I C -0.393 175.648 176.117 -0.126 0.000 1.056 70 I CA -1.081 60.147 61.300 -0.121 0.000 1.057 70 I CB 2.441 40.261 38.000 -0.299 0.000 1.240 70 I HN 0.140 nan 8.210 nan 0.000 0.423 71 K N 5.919 126.214 120.400 -0.175 0.000 2.284 71 K HA 0.326 4.646 4.320 -0.000 0.000 0.287 71 K C -1.534 174.932 176.600 -0.224 0.000 1.081 71 K CA -0.255 55.967 56.287 -0.109 0.000 0.910 71 K CB 0.409 32.870 32.500 -0.065 0.000 1.088 71 K HN 0.378 nan 8.250 nan 0.000 0.478 72 Y N 3.392 123.665 120.300 -0.044 0.000 2.327 72 Y HA 0.194 4.744 4.550 -0.001 0.000 0.336 72 Y C 0.478 176.330 175.900 -0.079 0.000 1.035 72 Y CA -0.538 57.510 58.100 -0.087 0.000 1.165 72 Y CB 1.318 39.715 38.460 -0.106 0.000 1.181 72 Y HN 0.331 nan 8.280 nan 0.000 0.494 73 V N -0.885 119.045 119.914 0.028 0.000 3.177 73 V HA 0.626 4.745 4.120 -0.000 0.000 0.319 73 V C 0.428 176.516 176.094 -0.009 0.000 1.125 73 V CA -1.028 61.278 62.300 0.010 0.000 1.029 73 V CB 1.500 33.319 31.823 -0.006 0.000 1.119 73 V HN 0.831 nan 8.190 nan 0.000 0.452 74 S N 0.634 116.354 115.700 0.033 0.000 3.561 74 S HA -0.141 4.329 4.470 -0.000 0.000 0.318 74 S C 1.392 176.049 174.600 0.095 0.000 1.181 74 S CA 1.563 59.818 58.200 0.090 0.000 0.916 74 S CB -1.727 61.575 63.200 0.170 0.000 0.966 74 S HN 2.809 nan 8.310 nan 0.000 0.550 75 G N -0.053 108.772 108.800 0.042 0.000 2.155 75 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 75 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 75 G C 0.086 174.972 174.900 -0.024 0.000 0.983 75 G CA 0.275 45.389 45.100 0.024 0.000 0.676 75 G HN 0.798 nan 8.290 nan 0.000 0.528 76 I N 2.132 122.648 120.570 -0.090 0.000 2.668 76 I HA 0.162 4.332 4.170 -0.000 0.000 0.285 76 I C -1.407 174.503 176.117 -0.345 0.000 1.168 76 I CA -1.532 59.631 61.300 -0.228 0.000 1.424 76 I CB 0.568 38.336 38.000 -0.387 0.000 1.377 76 I HN -0.068 nan 8.210 nan 0.000 0.560 77 P HA -0.034 nan 4.420 nan 0.000 0.266 77 P C -0.719 176.185 177.300 -0.659 0.000 1.195 77 P CA -0.063 62.821 63.100 -0.359 0.000 0.768 77 P CB 0.435 32.010 31.700 -0.209 0.000 0.838 78 D N 2.008 122.047 120.400 -0.602 0.000 2.485 78 D HA 0.034 4.674 4.640 -0.000 0.000 0.221 78 D C 0.558 176.649 176.300 -0.349 0.000 1.112 78 D CA -0.500 53.078 54.000 -0.702 0.000 0.911 78 D CB -0.031 40.531 40.800 -0.397 0.000 1.019 78 D HN 0.302 nan 8.370 nan 0.000 0.516 79 Y N 3.764 123.709 120.300 -0.592 0.000 2.207 79 Y HA -0.206 4.344 4.550 -0.001 0.000 0.287 79 Y C 1.126 176.645 175.900 -0.635 0.000 1.156 79 Y CA 1.710 59.422 58.100 -0.647 0.000 1.182 79 Y CB -0.137 37.779 38.460 -0.907 0.000 0.979 79 Y HN 0.349 nan 8.280 nan 0.000 0.521 80 F N -0.005 119.819 119.950 -0.211 0.000 2.098 80 F HA -0.089 4.437 4.527 -0.001 0.000 0.294 80 F C 2.322 178.134 175.800 0.019 0.000 1.107 80 F CA 1.431 59.224 58.000 -0.344 0.000 1.234 80 F CB -0.514 38.287 39.000 -0.331 0.000 1.002 80 F HN -0.239 nan 8.300 nan 0.000 0.472 81 K N 0.237 120.800 120.400 0.272 0.000 2.147 81 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 81 K C 1.932 178.659 176.600 0.211 0.000 1.049 81 K CA 1.240 57.715 56.287 0.312 0.000 0.936 81 K CB -0.343 32.249 32.500 0.154 0.000 0.722 81 K HN 0.407 nan 8.250 nan 0.000 0.446 82 Q N 0.080 119.883 119.800 0.006 0.000 2.291 82 Q HA -0.055 4.285 4.340 -0.000 0.000 0.205 82 Q C 1.659 177.603 176.000 -0.093 0.000 0.970 82 Q CA 1.002 56.768 55.803 -0.062 0.000 0.876 82 Q CB 0.159 28.806 28.738 -0.152 0.000 0.935 82 Q HN 0.168 nan 8.270 nan 0.000 0.455 83 S N -0.101 115.496 115.700 -0.173 0.000 2.522 83 S HA 0.048 4.518 4.470 -0.000 0.000 0.227 83 S C 0.138 174.586 174.600 -0.255 0.000 0.986 83 S CA 0.184 58.218 58.200 -0.278 0.000 0.929 83 S CB 0.056 63.032 63.200 -0.373 0.000 0.769 83 S HN 0.151 nan 8.310 nan 0.000 0.529 84 F N 2.111 122.086 119.950 0.041 0.000 2.370 84 F HA 0.294 4.821 4.527 -0.001 0.000 0.324 84 F C -1.057 174.751 175.800 0.013 0.000 1.116 84 F CA -2.134 55.892 58.000 0.045 0.000 1.123 84 F CB 0.327 39.360 39.000 0.056 0.000 1.238 84 F HN -0.103 nan 8.300 nan 0.000 0.536 85 P HA -0.065 nan 4.420 nan 0.000 0.229 85 P C 0.553 177.977 177.300 0.207 0.000 1.160 85 P CA 1.088 64.352 63.100 0.273 0.000 0.777 85 P CB 0.229 32.014 31.700 0.142 0.000 0.814 86 E N 0.153 120.378 120.200 0.042 0.000 2.072 86 E HA 0.166 4.516 4.350 -0.000 0.000 0.191 86 E C 1.422 177.954 176.600 -0.113 0.000 0.985 86 E CA 1.290 57.677 56.400 -0.022 0.000 0.801 86 E CB -0.602 29.071 29.700 -0.044 0.000 0.750 86 E HN 0.327 nan 8.360 nan 0.000 0.452 87 G N -0.534 108.051 108.800 -0.358 0.000 2.472 87 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.205 87 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.205 87 G C -0.689 174.046 174.900 -0.275 0.000 1.270 87 G CA -0.503 44.209 45.100 -0.646 0.000 0.974 87 G HN 0.382 nan 8.290 nan 0.000 0.542 88 F N -2.089 117.716 119.950 -0.241 0.000 2.741 88 F HA 0.876 5.403 4.527 -0.000 0.000 0.313 88 F C -0.021 175.777 175.800 -0.003 0.000 1.153 88 F CA -0.223 57.723 58.000 -0.090 0.000 0.931 88 F CB 1.291 40.281 39.000 -0.017 0.000 1.335 88 F HN 1.302 nan 8.300 nan 0.000 0.460 89 T N -1.359 113.345 114.554 0.249 0.000 2.926 89 T HA 0.773 5.123 4.350 -0.000 0.000 0.289 89 T C -1.380 173.499 174.700 0.299 0.000 1.054 89 T CA -0.614 61.507 62.100 0.035 0.000 1.015 89 T CB 2.278 71.055 68.868 -0.152 0.000 1.167 89 T HN 1.260 nan 8.240 nan 0.000 0.526 90 W N 0.515 121.802 121.300 -0.022 0.000 3.083 90 W HA 0.734 5.395 4.660 0.000 0.000 0.333 90 W C -1.461 174.905 176.519 -0.255 0.000 1.217 90 W CA -1.050 56.241 57.345 -0.089 0.000 1.170 90 W CB 1.168 30.623 29.460 -0.009 0.000 1.437 90 W HN 1.028 nan 8.180 nan 0.000 0.557 91 E N 1.958 122.257 120.200 0.166 0.000 2.308 91 E HA 0.735 5.085 4.350 -0.000 0.000 0.275 91 E C -1.618 175.092 176.600 0.183 0.000 0.890 91 E CA -1.128 55.337 56.400 0.108 0.000 0.754 91 E CB 3.470 33.178 29.700 0.013 0.000 1.207 91 E HN 0.551 nan 8.360 nan 0.000 0.426 92 R N 1.500 122.145 120.500 0.242 0.000 2.566 92 R HA 0.390 4.730 4.340 -0.000 0.000 0.271 92 R C -1.604 174.807 176.300 0.185 0.000 1.071 92 R CA -0.381 55.831 56.100 0.188 0.000 0.915 92 R CB 2.634 33.058 30.300 0.207 0.000 1.228 92 R HN 0.668 nan 8.270 nan 0.000 0.449 93 T N 2.361 117.017 114.554 0.170 0.000 2.812 93 T HA 0.354 4.704 4.350 -0.000 0.000 0.282 93 T C -0.859 173.991 174.700 0.250 0.000 0.990 93 T CA -0.362 61.862 62.100 0.208 0.000 0.960 93 T CB 1.735 70.701 68.868 0.164 0.000 0.948 93 T HN 0.442 nan 8.240 nan 0.000 0.438 94 T N 3.279 117.983 114.554 0.250 0.000 2.771 94 T HA 0.548 4.898 4.350 -0.000 0.000 0.281 94 T C 0.319 175.135 174.700 0.193 0.000 0.982 94 T CA -0.725 61.478 62.100 0.173 0.000 0.978 94 T CB 0.831 69.783 68.868 0.140 0.000 0.930 94 T HN 0.710 nan 8.240 nan 0.000 0.447 95 T N 1.508 116.112 114.554 0.084 0.000 2.758 95 T HA 0.592 4.942 4.350 -0.000 0.000 0.285 95 T C -0.720 173.880 174.700 -0.167 0.000 0.981 95 T CA -0.723 61.329 62.100 -0.080 0.000 0.965 95 T CB 0.283 69.141 68.868 -0.017 0.000 0.927 95 T HN 0.364 nan 8.240 nan 0.000 0.448 96 Y N 1.863 122.021 120.300 -0.238 0.000 2.320 96 Y HA 0.265 4.815 4.550 -0.000 0.000 0.324 96 Y C 1.905 177.723 175.900 -0.136 0.000 1.190 96 Y CA -1.045 56.993 58.100 -0.104 0.000 1.215 96 Y CB 1.380 39.800 38.460 -0.068 0.000 1.221 96 Y HN 0.854 nan 8.280 nan 0.000 0.486 97 E N -0.297 119.951 120.200 0.081 0.000 2.265 97 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 97 E C 0.273 176.887 176.600 0.023 0.000 0.996 97 E CA 1.540 57.963 56.400 0.039 0.000 0.832 97 E CB -0.107 29.629 29.700 0.060 0.000 0.756 97 E HN 0.718 nan 8.360 nan 0.000 0.491 98 D N -0.532 119.894 120.400 0.044 0.000 2.358 98 D HA 0.140 4.780 4.640 -0.000 0.000 0.224 98 D C 1.217 177.485 176.300 -0.053 0.000 1.123 98 D CA 0.311 54.319 54.000 0.012 0.000 0.833 98 D CB 0.622 41.449 40.800 0.044 0.000 0.946 98 D HN 0.340 nan 8.370 nan 0.000 0.505 99 G N -0.863 107.852 108.800 -0.141 0.000 2.253 99 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.209 99 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.209 99 G C 0.685 175.292 174.900 -0.489 0.000 0.997 99 G CA -0.185 44.768 45.100 -0.245 0.000 0.640 99 G HN 0.738 nan 8.290 nan 0.000 0.496 100 G N -0.037 108.409 108.800 -0.591 0.000 2.491 100 G HA2 0.524 4.484 3.960 -0.000 0.000 0.242 100 G HA3 0.524 4.484 3.960 -0.000 0.000 0.242 100 G C -0.598 173.731 174.900 -0.951 0.000 1.266 100 G CA -0.152 44.219 45.100 -1.216 0.000 0.844 100 G HN 0.377 nan 8.290 nan 0.000 0.571 101 F N -0.041 119.569 119.950 -0.567 0.000 2.540 101 F HA 0.517 5.043 4.527 -0.000 0.000 0.317 101 F C -0.050 175.816 175.800 0.109 0.000 1.104 101 F CA -0.733 57.215 58.000 -0.088 0.000 0.913 101 F CB 2.631 41.606 39.000 -0.042 0.000 1.170 101 F HN 0.309 nan 8.300 nan 0.000 0.450 102 L N 2.877 124.383 121.223 0.472 0.000 2.406 102 L HA 0.587 4.927 4.340 -0.000 0.000 0.270 102 L C -0.948 176.122 176.870 0.333 0.000 0.982 102 L CA 0.080 55.191 54.840 0.452 0.000 0.843 102 L CB 1.524 43.914 42.059 0.551 0.000 1.225 102 L HN 0.592 nan 8.230 nan 0.000 0.412 103 T N 3.568 118.279 114.554 0.262 0.000 2.824 103 T HA 0.867 5.217 4.350 -0.000 0.000 0.280 103 T C -0.538 174.278 174.700 0.193 0.000 0.995 103 T CA -0.417 61.806 62.100 0.205 0.000 1.009 103 T CB 1.684 70.636 68.868 0.140 0.000 0.955 103 T HN 0.663 nan 8.240 nan 0.000 0.452 104 A N 2.454 125.402 122.820 0.212 0.000 2.515 104 A HA 0.696 5.015 4.320 -0.000 0.000 0.298 104 A C -1.384 176.253 177.584 0.087 0.000 1.059 104 A CA -0.730 51.413 52.037 0.175 0.000 0.698 104 A CB 1.411 20.582 19.000 0.284 0.000 1.289 104 A HN 0.860 nan 8.150 nan 0.000 0.404 105 H N 1.963 120.924 119.070 -0.181 0.000 2.572 105 H HA 0.648 5.204 4.556 0.000 0.000 0.359 105 H C -1.515 173.462 175.328 -0.584 0.000 1.134 105 H CA -0.283 55.569 56.048 -0.327 0.000 1.187 105 H CB 1.936 31.595 29.762 -0.172 0.000 1.597 105 H HN 0.696 nan 8.280 nan 0.000 0.524 106 Q N 3.571 122.727 119.800 -1.073 0.000 2.359 106 Q HA 0.234 4.574 4.340 -0.000 0.000 0.274 106 Q C -1.673 173.931 176.000 -0.659 0.000 1.074 106 Q CA -0.768 54.486 55.803 -0.915 0.000 0.810 106 Q CB 2.494 30.205 28.738 -1.710 0.000 1.342 106 Q HN 0.841 nan 8.270 nan 0.000 0.427 107 D N 0.845 121.089 120.400 -0.261 0.000 2.217 107 D HA 0.435 5.075 4.640 -0.000 0.000 0.243 107 D C -1.289 174.911 176.300 -0.166 0.000 1.054 107 D CA -0.011 53.888 54.000 -0.168 0.000 0.838 107 D CB 1.403 42.196 40.800 -0.012 0.000 1.162 107 D HN 0.254 nan 8.370 nan 0.000 0.472 108 T N 2.408 116.789 114.554 -0.288 0.000 2.786 108 T HA 0.558 4.908 4.350 -0.000 0.000 0.283 108 T C -0.634 173.977 174.700 -0.148 0.000 0.992 108 T CA -0.698 61.258 62.100 -0.241 0.000 0.954 108 T CB 1.042 69.418 68.868 -0.819 0.000 0.934 108 T HN 0.430 nan 8.240 nan 0.000 0.440 109 S N 2.727 118.460 115.700 0.054 0.000 2.709 109 S HA 0.853 5.323 4.470 -0.000 0.000 0.302 109 S C -1.267 173.465 174.600 0.220 0.000 1.127 109 S CA -1.043 57.221 58.200 0.107 0.000 0.905 109 S CB 1.544 64.775 63.200 0.051 0.000 1.151 109 S HN 0.456 nan 8.310 nan 0.000 0.510 110 L N 1.744 123.100 121.223 0.221 0.000 2.372 110 L HA 0.583 4.923 4.340 -0.000 0.000 0.273 110 L C -1.470 175.445 176.870 0.076 0.000 0.989 110 L CA -0.211 54.720 54.840 0.152 0.000 0.841 110 L CB 1.354 43.528 42.059 0.193 0.000 1.225 110 L HN 0.859 nan 8.230 nan 0.000 0.414 111 D N 4.528 124.948 120.400 0.033 0.000 2.499 111 D HA 0.545 5.185 4.640 -0.000 0.000 0.225 111 D C 0.915 177.217 176.300 0.005 0.000 1.124 111 D CA 0.912 54.923 54.000 0.017 0.000 0.938 111 D CB 0.559 41.363 40.800 0.007 0.000 1.014 111 D HN 0.868 nan 8.370 nan 0.000 0.517 112 G N 4.429 113.234 108.800 0.008 0.000 2.687 112 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.303 112 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.303 112 G C 0.704 175.597 174.900 -0.012 0.000 1.209 112 G CA 0.366 45.466 45.100 0.000 0.000 0.968 112 G HN 0.526 nan 8.290 nan 0.000 0.549 113 D N 0.303 120.693 120.400 -0.018 0.000 2.398 113 D HA 0.223 4.863 4.640 -0.000 0.000 0.210 113 D C 0.304 176.583 176.300 -0.035 0.000 1.094 113 D CA 0.520 54.502 54.000 -0.030 0.000 0.839 113 D CB 0.575 41.365 40.800 -0.018 0.000 0.963 113 D HN 0.406 nan 8.370 nan 0.000 0.506 114 C N 1.961 121.243 119.300 -0.031 0.000 2.303 114 C HA 0.456 4.916 4.460 -0.000 0.000 0.326 114 C C 0.281 175.241 174.990 -0.050 0.000 1.285 114 C CA -0.746 58.250 59.018 -0.037 0.000 1.675 114 C CB -0.634 27.085 27.740 -0.034 0.000 2.289 114 C HN 0.114 nan 8.230 nan 0.000 0.512 115 L N 5.659 126.841 121.223 -0.069 0.000 2.426 115 L HA 0.474 4.813 4.340 -0.000 0.000 0.271 115 L C 0.195 176.943 176.870 -0.204 0.000 1.169 115 L CA 0.098 54.889 54.840 -0.082 0.000 0.836 115 L CB 0.982 43.016 42.059 -0.042 0.000 1.112 115 L HN 0.486 nan 8.230 nan 0.000 0.465 116 V N 3.909 123.756 119.914 -0.111 0.000 2.531 116 V HA 0.478 4.598 4.120 -0.000 0.000 0.301 116 V C -1.219 174.917 176.094 0.069 0.000 1.034 116 V CA -0.362 61.871 62.300 -0.112 0.000 0.865 116 V CB 1.511 33.318 31.823 -0.026 0.000 0.995 116 V HN 0.420 nan 8.190 nan 0.000 0.424 117 Y N 4.687 125.002 120.300 0.025 0.000 2.377 117 Y HA 0.729 5.279 4.550 -0.001 0.000 0.339 117 Y C 0.087 175.983 175.900 -0.008 0.000 1.011 117 Y CA -1.806 56.297 58.100 0.005 0.000 1.093 117 Y CB 1.893 40.385 38.460 0.054 0.000 1.201 117 Y HN 0.513 nan 8.280 nan 0.000 0.455 118 K N 2.321 122.794 120.400 0.122 0.000 2.502 118 K HA 0.634 4.954 4.320 -0.000 0.000 0.254 118 K C -1.263 175.338 176.600 0.002 0.000 0.947 118 K CA -0.684 55.634 56.287 0.052 0.000 0.834 118 K CB 2.453 34.968 32.500 0.025 0.000 1.112 118 K HN 0.450 nan 8.250 nan 0.000 0.427 119 V N 0.869 120.788 119.914 0.008 0.000 2.656 119 V HA 0.603 4.723 4.120 -0.000 0.000 0.307 119 V C -1.460 174.631 176.094 -0.005 0.000 1.051 119 V CA -0.621 61.658 62.300 -0.035 0.000 0.893 119 V CB 1.530 33.337 31.823 -0.026 0.000 0.999 119 V HN 0.643 nan 8.190 nan 0.000 0.426 120 K N 6.339 126.731 120.400 -0.014 0.000 2.270 120 K HA 0.749 5.068 4.320 -0.000 0.000 0.255 120 K C -1.209 175.411 176.600 0.032 0.000 0.936 120 K CA -0.560 55.726 56.287 -0.002 0.000 0.809 120 K CB 2.478 34.952 32.500 -0.043 0.000 1.131 120 K HN 0.724 nan 8.250 nan 0.000 0.427 121 I N 3.670 124.271 120.570 0.052 0.000 2.582 121 I HA 0.390 4.559 4.170 -0.000 0.000 0.292 121 I C -1.041 175.127 176.117 0.086 0.000 1.066 121 I CA -0.912 60.441 61.300 0.089 0.000 1.053 121 I CB 1.689 39.752 38.000 0.104 0.000 1.241 121 I HN 0.357 nan 8.210 nan 0.000 0.421 122 L N 5.185 126.474 121.223 0.110 0.000 2.404 122 L HA 0.683 5.023 4.340 -0.000 0.000 0.272 122 L C -0.144 176.831 176.870 0.173 0.000 0.980 122 L CA -0.421 54.486 54.840 0.112 0.000 0.836 122 L CB 2.023 44.128 42.059 0.077 0.000 1.238 122 L HN 0.707 nan 8.230 nan 0.000 0.408 123 G N 2.036 110.962 108.800 0.210 0.000 2.482 123 G HA2 0.731 4.691 3.960 -0.000 0.000 0.317 123 G HA3 0.731 4.691 3.960 -0.000 0.000 0.317 123 G C -1.338 173.762 174.900 0.333 0.000 1.241 123 G CA -0.461 44.851 45.100 0.353 0.000 0.967 123 G HN 0.718 nan 8.290 nan 0.000 0.482 124 N N -0.660 118.248 118.700 0.346 0.000 2.823 124 N HA 0.326 5.066 4.740 -0.000 0.000 0.251 124 N C 0.038 175.624 175.510 0.126 0.000 1.392 124 N CA -0.936 52.257 53.050 0.239 0.000 0.864 124 N CB 1.006 39.582 38.487 0.147 0.000 1.481 124 N HN 0.351 nan 8.380 nan 0.000 0.508 125 N N -1.750 117.022 118.700 0.121 0.000 2.800 125 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 125 N C -1.248 174.222 175.510 -0.066 0.000 1.078 125 N CA 0.651 53.732 53.050 0.052 0.000 0.804 125 N CB -1.137 37.422 38.487 0.120 0.000 1.135 125 N HN 0.477 nan 8.380 nan 0.000 0.565 126 F N 2.344 122.306 119.950 0.020 0.000 2.504 126 F HA 0.193 4.720 4.527 -0.001 0.000 0.369 126 F C -1.139 174.646 175.800 -0.024 0.000 1.082 126 F CA -1.203 56.772 58.000 -0.041 0.000 1.216 126 F CB 0.201 39.152 39.000 -0.083 0.000 1.108 126 F HN -0.078 nan 8.300 nan 0.000 0.554 127 P HA 0.086 nan 4.420 nan 0.000 0.271 127 P C 0.038 177.381 177.300 0.072 0.000 1.220 127 P CA -0.078 63.065 63.100 0.072 0.000 0.768 127 P CB 1.245 32.971 31.700 0.043 0.000 0.848 128 A N 3.863 126.715 122.820 0.053 0.000 2.024 128 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 128 A C 1.478 179.075 177.584 0.022 0.000 1.164 128 A CA 1.970 54.028 52.037 0.035 0.000 0.643 128 A CB -0.931 18.086 19.000 0.028 0.000 0.806 128 A HN 0.627 nan 8.150 nan 0.000 0.451 129 D N -0.894 119.519 120.400 0.022 0.000 2.339 129 D HA 0.217 4.857 4.640 -0.000 0.000 0.217 129 D C 0.877 177.184 176.300 0.012 0.000 1.050 129 D CA 0.536 54.544 54.000 0.013 0.000 0.856 129 D CB -0.671 40.137 40.800 0.013 0.000 0.922 129 D HN 0.274 nan 8.370 nan 0.000 0.518 130 G N 0.811 109.623 108.800 0.021 0.000 2.528 130 G HA2 0.359 4.318 3.960 -0.000 0.000 0.289 130 G HA3 0.359 4.318 3.960 -0.000 0.000 0.289 130 G C -1.729 173.168 174.900 -0.005 0.000 1.192 130 G CA -1.304 43.808 45.100 0.020 0.000 0.921 130 G HN -0.132 nan 8.290 nan 0.000 0.512 131 P HA -0.084 nan 4.420 nan 0.000 0.218 131 P C 1.964 179.214 177.300 -0.084 0.000 1.148 131 P CA 0.346 63.415 63.100 -0.051 0.000 0.822 131 P CB 0.174 31.839 31.700 -0.059 0.000 0.784 132 V N -0.877 118.978 119.914 -0.098 0.000 2.270 132 V HA -0.206 3.913 4.120 -0.000 0.000 0.245 132 V C 2.248 178.237 176.094 -0.176 0.000 1.043 132 V CA 1.726 63.908 62.300 -0.198 0.000 1.014 132 V CB -0.983 30.623 31.823 -0.361 0.000 0.645 132 V HN 0.083 nan 8.190 nan 0.000 0.447 133 M N -0.650 118.883 119.600 -0.111 0.000 2.492 133 M HA -0.002 4.478 4.480 -0.000 0.000 0.262 133 M C 1.925 178.193 176.300 -0.053 0.000 1.090 133 M CA 1.085 56.337 55.300 -0.080 0.000 1.110 133 M CB -0.923 31.665 32.600 -0.020 0.000 1.407 133 M HN 0.344 nan 8.290 nan 0.000 0.470 134 Q N 0.049 119.821 119.800 -0.047 0.000 2.451 134 Q HA 0.055 4.395 4.340 -0.000 0.000 0.206 134 Q C 0.048 176.021 176.000 -0.045 0.000 0.947 134 Q CA 0.033 55.814 55.803 -0.037 0.000 0.937 134 Q CB -0.492 28.228 28.738 -0.029 0.000 1.025 134 Q HN 0.621 nan 8.270 nan 0.000 0.511 135 N N 0.599 119.260 118.700 -0.065 0.000 2.738 135 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 135 N C -0.355 175.121 175.510 -0.057 0.000 1.047 135 N CA 0.215 53.228 53.050 -0.063 0.000 0.707 135 N CB -0.220 38.244 38.487 -0.038 0.000 0.937 135 N HN -0.084 nan 8.380 nan 0.000 0.545 136 K N 0.147 120.504 120.400 -0.072 0.000 2.826 136 K HA 0.444 4.764 4.320 -0.000 0.000 0.206 136 K C -0.377 176.163 176.600 -0.099 0.000 1.116 136 K CA 0.242 56.488 56.287 -0.069 0.000 1.045 136 K CB 0.728 33.196 32.500 -0.054 0.000 0.758 136 K HN 0.406 nan 8.250 nan 0.000 0.465 137 A N -0.676 122.065 122.820 -0.130 0.000 2.340 137 A HA 0.617 4.936 4.320 -0.000 0.000 0.268 137 A C 1.034 178.510 177.584 -0.179 0.000 1.100 137 A CA 0.116 52.037 52.037 -0.193 0.000 0.803 137 A CB 0.695 19.538 19.000 -0.262 0.000 1.043 137 A HN 0.418 nan 8.150 nan 0.000 0.488 138 G N 0.790 109.463 108.800 -0.212 0.000 2.680 138 G HA2 0.433 4.392 3.960 -0.000 0.000 0.224 138 G HA3 0.433 4.392 3.960 -0.000 0.000 0.224 138 G C 0.427 175.215 174.900 -0.187 0.000 1.454 138 G CA 0.481 45.482 45.100 -0.166 0.000 0.900 138 G HN 1.120 nan 8.290 nan 0.000 0.570 139 R N -1.996 118.365 120.500 -0.232 0.000 2.664 139 R HA 0.315 4.655 4.340 -0.000 0.000 0.266 139 R C -1.978 174.214 176.300 -0.180 0.000 1.046 139 R CA -1.039 54.955 56.100 -0.177 0.000 0.885 139 R CB 0.581 30.856 30.300 -0.041 0.000 1.254 139 R HN 0.259 nan 8.270 nan 0.000 0.465 140 W N 2.314 123.628 121.300 0.024 0.000 2.266 140 W HA 0.215 4.874 4.660 -0.001 0.000 0.317 140 W C 0.546 177.095 176.519 0.051 0.000 1.310 140 W CA -0.296 57.072 57.345 0.038 0.000 1.207 140 W CB 0.843 30.321 29.460 0.030 0.000 1.199 140 W HN 0.317 nan 8.180 nan 0.000 0.544 141 E N 4.238 124.659 120.200 0.368 0.000 2.409 141 E HA 0.073 4.422 4.350 -0.000 0.000 0.257 141 E C -1.737 174.989 176.600 0.209 0.000 1.150 141 E CA -1.235 55.317 56.400 0.254 0.000 0.942 141 E CB -0.293 29.556 29.700 0.247 0.000 0.979 141 E HN 0.119 nan 8.360 nan 0.000 0.447 142 P HA 0.217 nan 4.420 nan 0.000 0.272 142 P C -1.156 176.181 177.300 0.062 0.000 1.240 142 P CA -0.167 62.986 63.100 0.089 0.000 0.791 142 P CB 0.770 32.509 31.700 0.065 0.000 0.978 143 A N 0.276 123.116 122.820 0.034 0.000 2.609 143 A HA 0.701 5.021 4.320 -0.000 0.000 0.291 143 A C -1.095 176.497 177.584 0.013 0.000 1.096 143 A CA -0.442 51.602 52.037 0.011 0.000 0.684 143 A CB 1.094 20.078 19.000 -0.026 0.000 1.282 143 A HN 0.405 nan 8.150 nan 0.000 0.412 144 T N 1.374 115.935 114.554 0.012 0.000 2.864 144 T HA 0.412 4.762 4.350 -0.000 0.000 0.299 144 T C -0.618 174.121 174.700 0.064 0.000 1.011 144 T CA -0.215 61.910 62.100 0.041 0.000 0.975 144 T CB 1.054 69.947 68.868 0.042 0.000 0.962 144 T HN 0.655 nan 8.240 nan 0.000 0.448 145 E N 3.521 123.749 120.200 0.047 0.000 2.283 145 E HA 0.411 4.761 4.350 -0.000 0.000 0.278 145 E C -0.049 176.496 176.600 -0.091 0.000 1.027 145 E CA -0.752 55.639 56.400 -0.014 0.000 0.843 145 E CB 0.630 30.330 29.700 0.001 0.000 1.062 145 E HN 0.674 nan 8.360 nan 0.000 0.401 146 I N 1.275 121.748 120.570 -0.163 0.000 2.395 146 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 146 I C -0.888 174.968 176.117 -0.435 0.000 1.023 146 I CA -0.837 60.183 61.300 -0.467 0.000 1.350 146 I CB 1.311 39.102 38.000 -0.348 0.000 1.409 146 I HN 0.083 nan 8.210 nan 0.000 0.507 147 V N 7.144 126.607 119.914 -0.751 0.000 2.638 147 V HA 0.620 4.740 4.120 -0.000 0.000 0.306 147 V C -0.836 174.931 176.094 -0.545 0.000 1.052 147 V CA -0.461 61.463 62.300 -0.626 0.000 0.885 147 V CB 1.391 32.779 31.823 -0.725 0.000 0.999 147 V HN 0.848 nan 8.190 nan 0.000 0.424 148 Y N 0.684 120.753 120.300 -0.385 0.000 2.656 148 Y HA 0.663 5.213 4.550 -0.000 0.000 0.334 148 Y C -0.616 175.214 175.900 -0.117 0.000 1.179 148 Y CA -1.423 56.557 58.100 -0.199 0.000 1.050 148 Y CB 1.279 39.709 38.460 -0.050 0.000 1.308 148 Y HN 0.634 nan 8.280 nan 0.000 0.456 149 E N 1.532 121.769 120.200 0.062 0.000 2.289 149 E HA 0.623 4.973 4.350 -0.000 0.000 0.278 149 E C -1.608 175.018 176.600 0.043 0.000 1.032 149 E CA -0.636 55.742 56.400 -0.037 0.000 0.854 149 E CB 1.156 30.849 29.700 -0.012 0.000 1.046 149 E HN 0.604 nan 8.360 nan 0.000 0.409 150 V N 4.293 124.185 119.914 -0.037 0.000 2.733 150 V HA 0.149 4.269 4.120 -0.000 0.000 0.306 150 V C -0.692 175.398 176.094 -0.006 0.000 1.084 150 V CA -0.862 61.448 62.300 0.016 0.000 0.905 150 V CB 1.925 33.757 31.823 0.014 0.000 1.010 150 V HN 0.927 nan 8.190 nan 0.000 0.424 151 D N 3.211 123.619 120.400 0.015 0.000 2.837 151 D HA -0.194 4.446 4.640 -0.000 0.000 0.230 151 D C 1.348 177.653 176.300 0.009 0.000 1.152 151 D CA 1.917 55.925 54.000 0.012 0.000 0.736 151 D CB -1.134 39.673 40.800 0.010 0.000 1.084 151 D HN 1.663 nan 8.370 nan 0.000 0.429 152 G N -1.930 106.873 108.800 0.006 0.000 2.166 152 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 152 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 152 G C 0.534 175.442 174.900 0.013 0.000 0.986 152 G CA 1.495 46.602 45.100 0.011 0.000 0.683 152 G HN 1.290 nan 8.290 nan 0.000 0.527 153 V N -3.991 115.906 119.914 -0.027 0.000 3.139 153 V HA 0.931 5.051 4.120 -0.000 0.000 0.310 153 V C 0.032 175.980 176.094 -0.244 0.000 1.260 153 V CA -1.718 60.543 62.300 -0.065 0.000 1.064 153 V CB 1.818 33.655 31.823 0.022 0.000 1.160 153 V HN 0.316 nan 8.190 nan 0.000 0.470 154 L N 1.561 122.560 121.223 -0.374 0.000 2.309 154 L HA 0.698 5.038 4.340 -0.000 0.000 0.282 154 L C 0.013 176.760 176.870 -0.205 0.000 1.036 154 L CA -0.127 54.474 54.840 -0.399 0.000 0.806 154 L CB 1.161 42.849 42.059 -0.618 0.000 1.220 154 L HN 0.892 nan 8.230 nan 0.000 0.429 155 R N 1.370 121.632 120.500 -0.396 0.000 2.532 155 R HA 0.793 5.133 4.340 -0.000 0.000 0.295 155 R C -0.528 175.507 176.300 -0.443 0.000 0.968 155 R CA -0.440 55.402 56.100 -0.431 0.000 0.916 155 R CB 1.591 31.502 30.300 -0.647 0.000 1.124 155 R HN 0.790 nan 8.270 nan 0.000 0.463 156 G N 2.057 110.768 108.800 -0.149 0.000 2.524 156 G HA2 0.433 4.393 3.960 -0.000 0.000 0.310 156 G HA3 0.433 4.393 3.960 -0.000 0.000 0.310 156 G C -1.494 173.381 174.900 -0.041 0.000 1.279 156 G CA -0.480 44.585 45.100 -0.059 0.000 0.974 156 G HN 0.513 nan 8.290 nan 0.000 0.484 157 Q N -0.333 119.455 119.800 -0.021 0.000 2.331 157 Q HA 0.663 5.002 4.340 -0.000 0.000 0.272 157 Q C -1.513 174.411 176.000 -0.127 0.000 1.062 157 Q CA -0.924 54.852 55.803 -0.045 0.000 0.806 157 Q CB 3.477 32.258 28.738 0.072 0.000 1.312 157 Q HN 0.496 nan 8.270 nan 0.000 0.431 158 V N 3.232 123.010 119.914 -0.227 0.000 2.969 158 V HA 0.505 4.624 4.120 -0.000 0.000 0.304 158 V C -1.920 173.981 176.094 -0.322 0.000 1.192 158 V CA -0.647 61.519 62.300 -0.223 0.000 0.962 158 V CB 2.122 33.859 31.823 -0.142 0.000 1.045 158 V HN 0.697 nan 8.190 nan 0.000 0.428 159 L N 6.593 127.659 121.223 -0.262 0.000 2.265 159 L HA 0.586 4.926 4.340 -0.000 0.000 0.289 159 L C -0.021 176.776 176.870 -0.121 0.000 1.033 159 L CA -0.165 54.541 54.840 -0.223 0.000 0.814 159 L CB 1.492 43.440 42.059 -0.185 0.000 1.203 159 L HN 0.559 nan 8.230 nan 0.000 0.423 160 M N 2.670 122.206 119.600 -0.108 0.000 2.654 160 M HA 0.758 5.238 4.480 -0.000 0.000 0.310 160 M C -0.340 176.083 176.300 0.205 0.000 1.211 160 M CA -0.573 54.716 55.300 -0.017 0.000 0.947 160 M CB 2.328 34.759 32.600 -0.282 0.000 1.647 160 M HN 0.631 nan 8.290 nan 0.000 0.481 161 A N 2.217 125.285 122.820 0.413 0.000 2.414 161 A HA 0.621 4.941 4.320 -0.000 0.000 0.286 161 A C -1.520 176.325 177.584 0.435 0.000 1.073 161 A CA -0.621 51.666 52.037 0.415 0.000 0.727 161 A CB 0.969 20.163 19.000 0.324 0.000 1.215 161 A HN 0.640 nan 8.150 nan 0.000 0.430 162 L N 2.424 123.726 121.223 0.132 0.000 2.369 162 L HA 0.256 4.596 4.340 -0.000 0.000 0.279 162 L C 0.550 177.287 176.870 -0.222 0.000 1.108 162 L CA 0.292 54.947 54.840 -0.308 0.000 0.852 162 L CB 0.514 42.276 42.059 -0.496 0.000 1.169 162 L HN 0.598 nan 8.230 nan 0.000 0.452 163 K N 4.939 125.168 120.400 -0.285 0.000 2.250 163 K HA 0.176 4.496 4.320 -0.000 0.000 0.285 163 K C -0.754 175.651 176.600 -0.326 0.000 1.097 163 K CA -0.280 55.705 56.287 -0.503 0.000 0.913 163 K CB -0.033 32.260 32.500 -0.345 0.000 1.179 163 K HN 0.678 nan 8.250 nan 0.000 0.462 164 C N 4.715 123.838 119.300 -0.295 0.000 2.580 164 C HA 0.319 4.779 4.460 -0.000 0.000 0.371 164 C C -2.039 172.862 174.990 -0.147 0.000 1.308 164 C CA -1.281 57.623 59.018 -0.190 0.000 2.428 164 C CB 0.207 27.863 27.740 -0.140 0.000 2.529 164 C HN 0.596 nan 8.230 nan 0.000 0.657 165 P HA 0.346 nan 4.420 nan 0.000 0.275 165 P C 0.586 177.851 177.300 -0.060 0.000 1.276 165 P CA 1.132 64.188 63.100 -0.074 0.000 0.782 165 P CB 0.142 31.806 31.700 -0.059 0.000 0.851 166 G N 2.345 111.114 108.800 -0.052 0.000 2.421 166 G HA2 0.074 4.034 3.960 -0.000 0.000 0.188 166 G HA3 0.074 4.034 3.960 -0.000 0.000 0.188 166 G C 0.723 175.605 174.900 -0.031 0.000 1.001 166 G CA 0.335 45.413 45.100 -0.036 0.000 0.693 166 G HN 0.867 nan 8.290 nan 0.000 0.479 167 G N -0.292 108.475 108.800 -0.056 0.000 2.313 167 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 167 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 167 G C 0.426 175.302 174.900 -0.041 0.000 1.023 167 G CA 0.963 46.041 45.100 -0.037 0.000 0.626 167 G HN 0.956 nan 8.290 nan 0.000 0.503 168 R N 1.419 121.897 120.500 -0.036 0.000 2.590 168 R HA 0.377 4.717 4.340 -0.000 0.000 0.274 168 R C -0.361 175.893 176.300 -0.077 0.000 1.061 168 R CA -0.188 55.919 56.100 0.011 0.000 1.081 168 R CB 0.065 30.371 30.300 0.010 0.000 0.984 168 R HN 0.466 nan 8.270 nan 0.000 0.448 169 H N 3.952 123.028 119.070 0.010 0.000 2.458 169 H HA 0.198 4.753 4.556 -0.000 0.000 0.330 169 H C -0.744 174.603 175.328 0.031 0.000 1.111 169 H CA -0.697 55.362 56.048 0.018 0.000 1.245 169 H CB 1.841 31.621 29.762 0.031 0.000 1.456 169 H HN 0.278 nan 8.280 nan 0.000 0.488 170 L N 3.469 124.765 121.223 0.121 0.000 2.298 170 L HA 0.214 4.554 4.340 -0.000 0.000 0.284 170 L C 0.334 177.320 176.870 0.193 0.000 1.013 170 L CA -0.353 54.570 54.840 0.137 0.000 0.824 170 L CB 1.163 43.289 42.059 0.112 0.000 1.221 170 L HN 0.683 nan 8.230 nan 0.000 0.418 171 T N 1.513 116.167 114.554 0.165 0.000 2.927 171 T HA 0.784 5.133 4.350 -0.000 0.000 0.281 171 T C 0.013 174.742 174.700 0.049 0.000 0.998 171 T CA -0.307 61.873 62.100 0.133 0.000 1.019 171 T CB 1.371 70.287 68.868 0.080 0.000 1.061 171 T HN 0.929 nan 8.240 nan 0.000 0.518 172 C N 0.108 119.375 119.300 -0.055 0.000 3.288 172 C HA 0.778 5.237 4.460 -0.000 0.000 0.318 172 C C -0.887 174.020 174.990 -0.139 0.000 1.356 172 C CA -1.107 57.760 59.018 -0.251 0.000 1.359 172 C CB 0.174 27.409 27.740 -0.841 0.000 1.688 172 C HN 1.273 nan 8.230 nan 0.000 0.467 173 H N 0.801 119.743 119.070 -0.213 0.000 2.589 173 H HA 0.713 5.269 4.556 -0.000 0.000 0.335 173 H C -0.957 174.230 175.328 -0.235 0.000 1.019 173 H CA -0.729 55.196 56.048 -0.205 0.000 1.213 173 H CB 0.953 30.636 29.762 -0.133 0.000 1.472 173 H HN 0.746 nan 8.280 nan 0.000 0.508 174 L N 5.479 126.671 121.223 -0.051 0.000 2.289 174 L HA 0.364 4.704 4.340 -0.000 0.000 0.285 174 L C -0.240 176.568 176.870 -0.104 0.000 1.049 174 L CA -0.809 53.995 54.840 -0.060 0.000 0.804 174 L CB 1.261 43.231 42.059 -0.148 0.000 1.195 174 L HN 0.640 nan 8.230 nan 0.000 0.428 175 H N 2.142 121.256 119.070 0.073 0.000 2.587 175 H HA 0.432 4.988 4.556 -0.000 0.000 0.325 175 H C -0.777 174.522 175.328 -0.049 0.000 1.012 175 H CA -0.383 55.684 56.048 0.031 0.000 1.213 175 H CB 1.945 31.707 29.762 -0.001 0.000 1.431 175 H HN 0.563 nan 8.280 nan 0.000 0.492 176 T N 2.605 117.133 114.554 -0.043 0.000 2.876 176 T HA 0.316 4.665 4.350 -0.000 0.000 0.289 176 T C 0.174 174.690 174.700 -0.306 0.000 1.014 176 T CA -0.645 61.306 62.100 -0.248 0.000 0.986 176 T CB 2.099 70.641 68.868 -0.542 0.000 1.021 176 T HN 0.398 nan 8.240 nan 0.000 0.458 177 T N 2.681 117.054 114.554 -0.302 0.000 2.807 177 T HA 0.553 4.902 4.350 -0.000 0.000 0.279 177 T C -1.260 173.283 174.700 -0.262 0.000 0.993 177 T CA -0.499 61.466 62.100 -0.226 0.000 0.970 177 T CB 0.433 69.255 68.868 -0.077 0.000 0.950 177 T HN 0.429 nan 8.240 nan 0.000 0.441 178 Y N 1.992 122.352 120.300 0.100 0.000 2.335 178 Y HA 0.560 5.110 4.550 -0.000 0.000 0.338 178 Y C 0.749 176.803 175.900 0.256 0.000 0.977 178 Y CA -1.076 57.178 58.100 0.257 0.000 1.114 178 Y CB 1.273 39.901 38.460 0.279 0.000 1.182 178 Y HN 0.305 nan 8.280 nan 0.000 0.463 179 R N 1.841 122.603 120.500 0.435 0.000 2.388 179 R HA 0.385 4.724 4.340 -0.000 0.000 0.314 179 R C -0.439 176.022 176.300 0.268 0.000 0.959 179 R CA -0.660 55.627 56.100 0.313 0.000 0.851 179 R CB 1.938 32.341 30.300 0.171 0.000 1.168 179 R HN 0.618 nan 8.270 nan 0.000 0.472 180 S N 1.313 117.095 115.700 0.135 0.000 2.579 180 S HA 0.044 4.514 4.470 -0.000 0.000 0.275 180 S C 0.947 175.534 174.600 -0.022 0.000 1.345 180 S CA -0.097 58.032 58.200 -0.118 0.000 1.031 180 S CB 0.625 63.552 63.200 -0.455 0.000 0.892 180 S HN 0.548 nan 8.310 nan 0.000 0.529 181 K N 1.697 122.068 120.400 -0.049 0.000 2.426 181 K HA 0.119 4.438 4.320 -0.000 0.000 0.193 181 K C 0.250 176.820 176.600 -0.050 0.000 1.028 181 K CA 0.405 56.670 56.287 -0.036 0.000 1.047 181 K CB 0.162 32.635 32.500 -0.046 0.000 0.821 181 K HN 0.444 nan 8.250 nan 0.000 0.513 182 K N 2.048 122.396 120.400 -0.086 0.000 2.118 182 K HA 0.194 4.514 4.320 -0.000 0.000 0.264 182 K C -2.430 174.141 176.600 -0.048 0.000 1.000 182 K CA -1.900 54.344 56.287 -0.071 0.000 0.929 182 K CB 0.704 33.142 32.500 -0.102 0.000 1.021 182 K HN -0.103 nan 8.250 nan 0.000 0.463 183 P HA 0.021 nan 4.420 nan 0.000 0.275 183 P C -0.150 177.146 177.300 -0.006 0.000 1.228 183 P CA -0.011 63.084 63.100 -0.009 0.000 0.786 183 P CB 1.111 32.807 31.700 -0.006 0.000 0.927 184 A N 2.983 125.812 122.820 0.014 0.000 2.076 184 A HA -0.179 4.140 4.320 -0.000 0.000 0.220 184 A C 2.062 179.655 177.584 0.014 0.000 1.160 184 A CA 2.090 54.145 52.037 0.029 0.000 0.653 184 A CB -1.458 17.566 19.000 0.040 0.000 0.801 184 A HN 0.663 nan 8.150 nan 0.000 0.455 185 S N -0.669 115.035 115.700 0.006 0.000 2.481 185 S HA 0.270 4.740 4.470 -0.000 0.000 0.231 185 S C 1.612 176.209 174.600 -0.005 0.000 0.996 185 S CA 0.754 58.955 58.200 0.002 0.000 0.942 185 S CB -0.244 62.957 63.200 0.002 0.000 0.768 185 S HN 0.833 nan 8.310 nan 0.000 0.520 186 A N 0.625 123.437 122.820 -0.013 0.000 2.275 186 A HA 0.573 4.892 4.320 -0.000 0.000 0.212 186 A C 0.510 178.074 177.584 -0.033 0.000 1.201 186 A CA -0.195 51.828 52.037 -0.022 0.000 0.843 186 A CB -0.187 18.797 19.000 -0.027 0.000 0.873 186 A HN 0.510 nan 8.150 nan 0.000 0.492 187 L N -0.490 120.717 121.223 -0.027 0.000 2.346 187 L HA 0.409 4.749 4.340 -0.000 0.000 0.274 187 L C -0.034 176.828 176.870 -0.014 0.000 1.007 187 L CA -0.781 54.039 54.840 -0.034 0.000 0.818 187 L CB 2.105 44.148 42.059 -0.028 0.000 1.284 187 L HN 0.082 nan 8.230 nan 0.000 0.424 188 K N 3.281 123.665 120.400 -0.027 0.000 2.267 188 K HA 0.397 4.716 4.320 -0.000 0.000 0.282 188 K C -0.679 175.910 176.600 -0.019 0.000 1.078 188 K CA -0.581 55.691 56.287 -0.023 0.000 0.903 188 K CB 0.661 33.138 32.500 -0.039 0.000 1.111 188 K HN 0.427 nan 8.250 nan 0.000 0.475 189 M N 5.923 125.521 119.600 -0.003 0.000 2.211 189 M HA 0.247 4.727 4.480 -0.000 0.000 0.356 189 M C -2.023 174.255 176.300 -0.037 0.000 1.216 189 M CA -2.549 52.742 55.300 -0.015 0.000 1.134 189 M CB 0.424 33.016 32.600 -0.013 0.000 1.564 189 M HN 0.524 nan 8.290 nan 0.000 0.463 190 P HA 0.253 nan 4.420 nan 0.000 0.274 190 P C 0.100 177.443 177.300 0.071 0.000 1.231 190 P CA -0.243 62.830 63.100 -0.046 0.000 0.790 190 P CB 0.608 32.227 31.700 -0.135 0.000 0.951 191 G N 1.244 110.134 108.800 0.151 0.000 2.621 191 G HA2 0.220 4.180 3.960 -0.000 0.000 0.271 191 G HA3 0.220 4.180 3.960 -0.000 0.000 0.271 191 G C -0.812 174.306 174.900 0.364 0.000 1.236 191 G CA -0.749 44.489 45.100 0.231 0.000 0.958 191 G HN 0.468 nan 8.290 nan 0.000 0.512 192 F N 2.455 122.510 119.950 0.175 0.000 2.612 192 F HA 0.248 4.774 4.527 -0.000 0.000 0.389 192 F C 1.061 176.975 175.800 0.190 0.000 1.055 192 F CA 0.715 58.773 58.000 0.097 0.000 1.232 192 F CB 0.251 39.229 39.000 -0.037 0.000 1.044 192 F HN 0.690 nan 8.300 nan 0.000 0.560 193 H N 3.705 122.567 119.070 -0.346 0.000 2.905 193 H HA 0.403 4.959 4.556 -0.000 0.000 0.280 193 H C -1.951 173.012 175.328 -0.608 0.000 1.445 193 H CA -1.221 54.696 56.048 -0.218 0.000 1.165 193 H CB 0.652 30.365 29.762 -0.082 0.000 1.857 193 H HN 0.444 nan 8.280 nan 0.000 0.567 194 F N 0.092 120.015 119.950 -0.045 0.000 2.522 194 F HA 0.436 4.963 4.527 -0.000 0.000 0.324 194 F C 0.094 175.837 175.800 -0.094 0.000 1.077 194 F CA -0.664 57.262 58.000 -0.125 0.000 0.944 194 F CB 2.193 41.179 39.000 -0.023 0.000 1.175 194 F HN 0.402 nan 8.300 nan 0.000 0.468 195 E N 1.854 122.050 120.200 -0.006 0.000 2.186 195 E HA 0.198 4.547 4.350 -0.000 0.000 0.255 195 E C -1.476 174.975 176.600 -0.247 0.000 0.881 195 E CA -0.869 55.424 56.400 -0.179 0.000 0.752 195 E CB 1.265 30.823 29.700 -0.238 0.000 1.176 195 E HN 0.436 nan 8.360 nan 0.000 0.421 196 D N 2.371 122.619 120.400 -0.252 0.000 2.390 196 D HA 0.123 4.763 4.640 -0.000 0.000 0.249 196 D C -0.318 175.731 176.300 -0.419 0.000 1.144 196 D CA 0.515 54.381 54.000 -0.223 0.000 0.880 196 D CB 0.598 41.314 40.800 -0.141 0.000 1.182 196 D HN 0.367 nan 8.370 nan 0.000 0.451 197 H N 1.684 120.703 119.070 -0.085 0.000 2.689 197 H HA 0.363 4.919 4.556 -0.000 0.000 0.346 197 H C -0.423 174.863 175.328 -0.070 0.000 1.037 197 H CA -0.606 55.378 56.048 -0.106 0.000 1.234 197 H CB 1.806 31.479 29.762 -0.149 0.000 1.572 197 H HN 0.206 nan 8.280 nan 0.000 0.524 198 R N 4.251 124.787 120.500 0.060 0.000 2.320 198 R HA 0.268 4.608 4.340 -0.000 0.000 0.319 198 R C -0.728 175.608 176.300 0.060 0.000 0.969 198 R CA -0.624 55.519 56.100 0.072 0.000 0.857 198 R CB 0.034 30.387 30.300 0.089 0.000 1.160 198 R HN 0.525 nan 8.270 nan 0.000 0.491 199 I N 0.483 121.098 120.570 0.075 0.000 2.433 199 I HA 0.581 4.750 4.170 -0.000 0.000 0.292 199 I C -1.110 175.115 176.117 0.180 0.000 1.001 199 I CA -0.572 60.774 61.300 0.077 0.000 1.119 199 I CB 1.785 39.778 38.000 -0.011 0.000 1.289 199 I HN 0.695 nan 8.210 nan 0.000 0.438 200 E N 6.266 126.589 120.200 0.205 0.000 2.290 200 E HA 0.461 4.811 4.350 -0.000 0.000 0.274 200 E C -1.035 175.679 176.600 0.190 0.000 0.889 200 E CA -0.885 55.641 56.400 0.210 0.000 0.760 200 E CB 2.964 32.794 29.700 0.217 0.000 1.206 200 E HN 0.475 nan 8.360 nan 0.000 0.419 201 I N 4.104 124.769 120.570 0.159 0.000 2.421 201 I HA 0.015 4.184 4.170 -0.000 0.000 0.291 201 I C 1.217 177.413 176.117 0.131 0.000 1.089 201 I CA 0.149 61.543 61.300 0.157 0.000 1.354 201 I CB 0.295 38.389 38.000 0.158 0.000 1.413 201 I HN 0.680 nan 8.210 nan 0.000 0.513 202 M N 3.944 123.619 119.600 0.125 0.000 2.349 202 M HA 0.086 4.565 4.480 -0.000 0.000 0.266 202 M C 0.603 176.942 176.300 0.064 0.000 1.076 202 M CA 0.918 56.263 55.300 0.075 0.000 1.126 202 M CB -0.424 32.211 32.600 0.059 0.000 1.392 202 M HN 0.536 nan 8.290 nan 0.000 0.440 203 E N 0.368 120.622 120.200 0.091 0.000 2.397 203 E HA 0.119 4.469 4.350 -0.000 0.000 0.293 203 E C -1.365 175.271 176.600 0.059 0.000 0.930 203 E CA -0.111 56.322 56.400 0.055 0.000 0.793 203 E CB 1.804 31.516 29.700 0.020 0.000 1.259 203 E HN 0.130 nan 8.360 nan 0.000 0.406 204 E N 4.505 124.714 120.200 0.015 0.000 1.893 204 E HA 0.120 4.469 4.350 -0.000 0.000 0.269 204 E C 0.591 177.066 176.600 -0.208 0.000 1.129 204 E CA -0.143 56.158 56.400 -0.165 0.000 0.904 204 E CB 0.554 30.225 29.700 -0.049 0.000 1.077 204 E HN 0.390 nan 8.360 nan 0.000 0.407 205 V N 3.677 123.442 119.914 -0.247 0.000 2.261 205 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 205 V C 1.000 176.987 176.094 -0.178 0.000 1.047 205 V CA 1.684 63.884 62.300 -0.166 0.000 1.015 205 V CB -0.321 31.425 31.823 -0.130 0.000 0.642 205 V HN 0.674 nan 8.190 nan 0.000 0.446 206 E N -1.265 118.774 120.200 -0.268 0.000 2.290 206 E HA 0.255 4.605 4.350 -0.000 0.000 0.274 206 E C 0.541 176.982 176.600 -0.264 0.000 0.889 206 E CA -0.542 55.737 56.400 -0.201 0.000 0.760 206 E CB 1.776 31.398 29.700 -0.129 0.000 1.206 206 E HN 0.077 nan 8.360 nan 0.000 0.419 207 K N 2.257 122.568 120.400 -0.147 0.000 2.071 207 K HA -0.184 4.136 4.320 -0.000 0.000 0.217 207 K C 0.917 177.527 176.600 0.018 0.000 1.054 207 K CA 2.175 58.416 56.287 -0.076 0.000 0.937 207 K CB -0.176 32.314 32.500 -0.017 0.000 0.719 207 K HN 0.509 nan 8.250 nan 0.000 0.454 208 G N -0.780 108.040 108.800 0.034 0.000 4.250 208 G HA2 0.172 4.132 3.960 -0.000 0.000 0.295 208 G HA3 0.172 4.132 3.960 -0.000 0.000 0.295 208 G C 0.310 175.285 174.900 0.126 0.000 1.081 208 G CA -0.403 44.786 45.100 0.148 0.000 0.854 208 G HN 0.147 nan 8.290 nan 0.000 0.524 209 K N -1.091 119.329 120.400 0.035 0.000 2.631 209 K HA 0.236 4.556 4.320 -0.000 0.000 0.200 209 K C -0.333 176.263 176.600 -0.007 0.000 1.481 209 K CA 0.010 56.306 56.287 0.015 0.000 1.087 209 K CB 1.428 33.913 32.500 -0.025 0.000 1.502 209 K HN 0.180 nan 8.250 nan 0.000 0.560 210 C N 1.129 120.315 119.300 -0.191 0.000 2.701 210 C HA 0.626 5.086 4.460 -0.000 0.000 0.336 210 C C -1.842 172.892 174.990 -0.426 0.000 1.123 210 C CA -0.596 58.327 59.018 -0.160 0.000 1.326 210 C CB 0.014 27.687 27.740 -0.112 0.000 1.833 210 C HN 0.361 nan 8.230 nan 0.000 0.473 211 Y N 3.110 123.427 120.300 0.028 0.000 2.492 211 Y HA 0.530 5.079 4.550 -0.001 0.000 0.346 211 Y C 0.058 175.982 175.900 0.040 0.000 0.997 211 Y CA -0.725 57.396 58.100 0.035 0.000 1.025 211 Y CB 1.652 40.139 38.460 0.046 0.000 1.263 211 Y HN 0.446 nan 8.280 nan 0.000 0.454 212 K N 2.774 123.284 120.400 0.185 0.000 2.235 212 K HA 0.378 4.697 4.320 -0.000 0.000 0.266 212 K C -1.045 175.653 176.600 0.164 0.000 0.980 212 K CA -0.735 55.634 56.287 0.136 0.000 0.849 212 K CB 1.970 34.521 32.500 0.084 0.000 1.098 212 K HN 0.656 nan 8.250 nan 0.000 0.445 213 Q N 2.813 122.701 119.800 0.148 0.000 2.353 213 Q HA 0.285 4.625 4.340 -0.000 0.000 0.268 213 Q C -1.848 174.249 176.000 0.162 0.000 1.045 213 Q CA -0.874 55.019 55.803 0.151 0.000 0.811 213 Q CB 1.515 30.324 28.738 0.118 0.000 1.305 213 Q HN 0.588 nan 8.270 nan 0.000 0.447 214 Y N 1.792 122.115 120.300 0.039 0.000 2.468 214 Y HA 0.537 5.087 4.550 -0.000 0.000 0.342 214 Y C -1.291 174.621 175.900 0.020 0.000 1.021 214 Y CA -0.545 57.565 58.100 0.017 0.000 1.079 214 Y CB 1.789 40.260 38.460 0.019 0.000 1.226 214 Y HN 0.680 nan 8.280 nan 0.000 0.460 215 E N 3.677 123.425 120.200 -0.754 0.000 2.331 215 E HA 0.730 5.080 4.350 -0.000 0.000 0.275 215 E C -1.981 174.134 176.600 -0.809 0.000 0.895 215 E CA -1.031 55.018 56.400 -0.585 0.000 0.753 215 E CB 1.828 31.384 29.700 -0.239 0.000 1.216 215 E HN 0.856 nan 8.360 nan 0.000 0.434 216 A N 2.065 124.613 122.820 -0.452 0.000 2.365 216 A HA 0.901 5.221 4.320 -0.000 0.000 0.318 216 A C -1.325 176.185 177.584 -0.124 0.000 1.091 216 A CA -0.145 51.752 52.037 -0.233 0.000 0.763 216 A CB 1.743 20.703 19.000 -0.066 0.000 1.248 216 A HN 0.568 nan 8.150 nan 0.000 0.442 217 A N 1.195 123.932 122.820 -0.139 0.000 2.488 217 A HA 0.689 5.009 4.320 -0.000 0.000 0.298 217 A C -1.388 176.030 177.584 -0.277 0.000 1.044 217 A CA -0.407 51.471 52.037 -0.265 0.000 0.693 217 A CB 1.484 20.326 19.000 -0.263 0.000 1.272 217 A HN 1.373 nan 8.150 nan 0.000 0.402 218 V N 1.437 121.153 119.914 -0.330 0.000 2.577 218 V HA 0.693 4.812 4.120 -0.000 0.000 0.303 218 V C 0.636 176.527 176.094 -0.339 0.000 1.042 218 V CA -0.194 61.934 62.300 -0.287 0.000 0.872 218 V CB 1.992 33.714 31.823 -0.168 0.000 0.998 218 V HN 1.289 nan 8.190 nan 0.000 0.423 219 G N 4.690 113.208 108.800 -0.469 0.000 2.319 219 G HA2 0.716 4.676 3.960 -0.000 0.000 0.308 219 G HA3 0.716 4.676 3.960 -0.000 0.000 0.308 219 G C -0.347 174.462 174.900 -0.152 0.000 1.117 219 G CA -0.460 44.431 45.100 -0.349 0.000 0.903 219 G HN 0.879 nan 8.290 nan 0.000 0.436 220 R N 1.088 121.564 120.500 -0.040 0.000 2.766 220 R HA 0.555 4.895 4.340 -0.000 0.000 0.270 220 R C -1.429 174.880 176.300 0.016 0.000 1.035 220 R CA -1.111 54.940 56.100 -0.083 0.000 0.911 220 R CB 1.128 31.419 30.300 -0.015 0.000 1.243 220 R HN 0.407 nan 8.270 nan 0.000 0.460 221 Y N -0.784 119.667 120.300 0.251 0.000 2.519 221 Y HA 0.382 4.932 4.550 -0.000 0.000 0.324 221 Y C 0.458 176.474 175.900 0.192 0.000 1.214 221 Y CA -1.074 57.233 58.100 0.345 0.000 1.260 221 Y CB 1.491 40.096 38.460 0.242 0.000 1.311 221 Y HN 0.556 nan 8.280 nan 0.000 0.505 222 C N 3.033 122.553 119.300 0.366 0.000 2.645 222 C HA 0.079 4.539 4.460 -0.000 0.000 0.451 222 C C 0.710 175.747 174.990 0.078 0.000 1.018 222 C CA -0.581 58.449 59.018 0.020 0.000 1.180 222 C CB -2.368 25.347 27.740 -0.042 0.000 1.563 222 C HN 0.724 nan 8.230 nan 0.000 0.551 223 D N 2.086 122.530 120.400 0.073 0.000 2.323 223 D HA 0.015 4.655 4.640 -0.000 0.000 0.209 223 D C 2.098 178.413 176.300 0.024 0.000 0.973 223 D CA 1.019 55.060 54.000 0.069 0.000 0.874 223 D CB 0.106 40.955 40.800 0.082 0.000 0.930 223 D HN 0.708 nan 8.370 nan 0.000 0.521 224 A N 0.606 123.423 122.820 -0.006 0.000 2.015 224 A HA 0.187 4.507 4.320 -0.000 0.000 0.219 224 A C 1.441 179.018 177.584 -0.011 0.000 1.163 224 A CA 1.194 53.222 52.037 -0.015 0.000 0.646 224 A CB 0.031 19.010 19.000 -0.035 0.000 0.806 224 A HN 0.159 nan 8.150 nan 0.000 0.448 225 A N 0.869 123.683 122.820 -0.009 0.000 2.802 225 A HA 0.607 4.926 4.320 -0.000 0.000 0.344 225 A C -2.691 174.901 177.584 0.014 0.000 1.215 225 A CA -1.386 50.650 52.037 -0.002 0.000 0.821 225 A CB -0.122 18.873 19.000 -0.008 0.000 1.099 225 A HN 0.213 nan 8.150 nan 0.000 0.479 226 P HA 0.185 nan 4.420 nan 0.000 0.272 226 P C 0.424 177.734 177.300 0.016 0.000 1.223 226 P CA -0.032 63.079 63.100 0.019 0.000 0.784 226 P CB 0.857 32.564 31.700 0.011 0.000 0.923 227 S N 1.477 117.188 115.700 0.018 0.000 2.562 227 S HA 0.047 4.517 4.470 -0.000 0.000 0.281 227 S C 0.947 175.535 174.600 -0.019 0.000 1.333 227 S CA -0.240 57.969 58.200 0.015 0.000 1.052 227 S CB -0.035 63.179 63.200 0.024 0.000 0.884 227 S HN 0.218 nan 8.310 nan 0.000 0.506 228 K N 3.726 124.115 120.400 -0.019 0.000 2.417 228 K HA 0.228 4.547 4.320 -0.000 0.000 0.196 228 K C 0.446 177.002 176.600 -0.074 0.000 1.023 228 K CA 0.302 56.568 56.287 -0.035 0.000 1.122 228 K CB -0.094 32.395 32.500 -0.018 0.000 0.850 228 K HN 0.633 nan 8.250 nan 0.000 0.521 229 L N -1.175 119.966 121.223 -0.137 0.000 3.086 229 L HA 0.215 4.555 4.340 -0.000 0.000 0.274 229 L C 0.866 177.502 176.870 -0.390 0.000 1.184 229 L CA 0.047 54.724 54.840 -0.271 0.000 1.002 229 L CB 0.781 42.624 42.059 -0.359 0.000 1.383 229 L HN 0.192 nan 8.230 nan 0.000 0.582 230 G N 0.047 108.694 108.800 -0.255 0.000 2.148 230 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 230 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 230 G C 0.062 174.840 174.900 -0.204 0.000 0.981 230 G CA 0.116 45.096 45.100 -0.200 0.000 0.670 230 G HN 0.523 nan 8.290 nan 0.000 0.528 231 H N 0.228 119.261 119.070 -0.061 0.000 2.615 231 H HA 0.407 4.963 4.556 -0.000 0.000 0.363 231 H C 1.262 176.515 175.328 -0.126 0.000 1.148 231 H CA 0.063 56.060 56.048 -0.086 0.000 1.401 231 H CB 0.439 30.158 29.762 -0.071 0.000 1.461 231 H HN 0.451 nan 8.280 nan 0.000 0.588 232 N N 0.000 118.656 118.700 -0.074 0.000 1.763 232 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 232 N CA 0.000 52.850 53.050 -0.333 0.000 0.885 232 N CB 0.000 38.036 38.487 -0.751 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667