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 2x6v_1_B DATA FIRST_RESID 52 DATA SEQUENCE EGIKVFLHER ELWLKFHEVG TEMIITKAGR RMFPSYKVKV TGLNPKTKYI DATA SEQUENCE LLMDIVPADD HRYKFADNKW SVTGKAEPAM PGRLYVHPDS PATGAHWMRQ DATA SEQUENCE LVSFQKLKLT NNHLDPFGHI ILNSMHKYQP RLHIVKADXX XXXXXXXTAF DATA SEQUENCE CTHVFPETAF IAVTSYQNHK ITQLKIENNP F 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 52 E HA 0.000 nan 4.350 nan 0.000 0.291 52 E C 0.000 176.624 176.600 0.039 0.000 1.382 52 E CA 0.000 56.435 56.400 0.058 0.000 0.976 52 E CB 0.000 29.715 29.700 0.026 0.000 0.812 53 G N 1.742 110.568 108.800 0.044 0.000 3.440 53 G HA2 0.388 4.348 3.960 -0.000 0.000 0.263 53 G HA3 0.388 4.348 3.960 -0.000 0.000 0.263 53 G C 0.323 175.242 174.900 0.032 0.000 1.236 53 G CA -0.234 44.886 45.100 0.033 0.000 0.927 53 G HN 0.145 nan 8.290 nan 0.000 0.530 54 I N 0.947 121.536 120.570 0.032 0.000 2.519 54 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 54 I C 0.120 176.222 176.117 -0.025 0.000 1.047 54 I CA -0.237 61.061 61.300 -0.003 0.000 1.381 54 I CB 1.351 39.339 38.000 -0.019 0.000 1.417 54 I HN -0.114 nan 8.210 nan 0.000 0.540 55 K N 5.328 125.677 120.400 -0.086 0.000 2.203 55 K HA 0.726 5.045 4.320 -0.000 0.000 0.251 55 K C -1.222 175.129 176.600 -0.415 0.000 0.944 55 K CA -0.777 55.361 56.287 -0.248 0.000 0.829 55 K CB 2.670 35.043 32.500 -0.211 0.000 1.125 55 K HN 0.252 nan 8.250 nan 0.000 0.430 56 V N 2.907 122.444 119.914 -0.630 0.000 2.588 56 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 56 V C -1.176 174.646 176.094 -0.455 0.000 1.042 56 V CA -0.887 61.147 62.300 -0.443 0.000 0.877 56 V CB 1.175 32.726 31.823 -0.454 0.000 0.996 56 V HN 0.563 nan 8.190 nan 0.000 0.425 57 F N 3.982 123.980 119.950 0.080 0.000 2.493 57 F HA 0.582 5.109 4.527 -0.000 0.000 0.329 57 F C -0.223 175.442 175.800 -0.225 0.000 1.126 57 F CA -0.805 57.191 58.000 -0.006 0.000 0.937 57 F CB 1.806 40.796 39.000 -0.016 0.000 1.146 57 F HN 0.321 nan 8.300 nan 0.000 0.442 58 L N 4.255 125.194 121.223 -0.473 0.000 2.418 58 L HA 0.237 4.577 4.340 -0.000 0.000 0.274 58 L C -0.031 176.679 176.870 -0.266 0.000 1.135 58 L CA 0.114 54.485 54.840 -0.782 0.000 0.870 58 L CB -0.218 41.039 42.059 -1.336 0.000 1.154 58 L HN 0.593 nan 8.230 nan 0.000 0.462 59 H N 4.398 123.316 119.070 -0.254 0.000 2.615 59 H HA 0.174 4.730 4.556 -0.000 0.000 0.363 59 H C 0.032 175.350 175.328 -0.017 0.000 1.148 59 H CA 0.660 56.650 56.048 -0.096 0.000 1.401 59 H CB 0.488 30.216 29.762 -0.056 0.000 1.461 59 H HN 0.792 nan 8.280 nan 0.000 0.588 60 E N 1.767 121.602 120.200 -0.608 0.000 2.360 60 E HA -0.347 4.003 4.350 -0.000 0.000 0.238 60 E C 1.221 177.806 176.600 -0.025 0.000 1.186 60 E CA 0.597 56.779 56.400 -0.362 0.000 0.719 60 E CB -0.533 28.954 29.700 -0.355 0.000 1.236 60 E HN 0.700 nan 8.360 nan 0.000 0.386 61 R N 0.974 121.456 120.500 -0.031 0.000 2.120 61 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 61 R C 2.237 178.597 176.300 0.101 0.000 1.123 61 R CA 1.865 57.989 56.100 0.040 0.000 0.975 61 R CB 0.154 30.430 30.300 -0.041 0.000 0.866 61 R HN 0.315 nan 8.270 nan 0.000 0.446 62 E N 0.740 120.965 120.200 0.042 0.000 2.047 62 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 62 E C 1.973 178.625 176.600 0.085 0.000 0.987 62 E CA 0.823 57.256 56.400 0.054 0.000 0.799 62 E CB -0.760 28.951 29.700 0.017 0.000 0.752 62 E HN 0.296 nan 8.360 nan 0.000 0.449 63 L N 0.128 121.378 121.223 0.045 0.000 2.042 63 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 63 L C 2.270 179.223 176.870 0.138 0.000 1.076 63 L CA 1.689 56.564 54.840 0.058 0.000 0.749 63 L CB -0.889 41.121 42.059 -0.081 0.000 0.893 63 L HN 0.102 nan 8.230 nan 0.000 0.432 64 W N -0.467 120.856 121.300 0.040 0.000 2.358 64 W HA -0.184 4.476 4.660 -0.000 0.000 0.303 64 W C 2.492 179.111 176.519 0.167 0.000 1.208 64 W CA 1.367 58.743 57.345 0.052 0.000 1.274 64 W CB -0.331 29.089 29.460 -0.067 0.000 1.138 64 W HN 0.085 nan 8.180 nan 0.000 0.515 65 L N 0.250 121.683 121.223 0.350 0.000 2.042 65 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 65 L C 2.381 179.410 176.870 0.265 0.000 1.076 65 L CA 1.509 56.523 54.840 0.290 0.000 0.749 65 L CB -0.888 41.283 42.059 0.187 0.000 0.893 65 L HN -0.011 nan 8.230 nan 0.000 0.432 66 K N -0.425 120.098 120.400 0.204 0.000 2.032 66 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 66 K C 2.068 178.724 176.600 0.094 0.000 1.048 66 K CA 1.624 57.975 56.287 0.106 0.000 0.927 66 K CB -0.338 32.188 32.500 0.043 0.000 0.712 66 K HN 0.085 nan 8.250 nan 0.000 0.441 67 F N 0.241 120.236 119.950 0.075 0.000 2.171 67 F HA -0.186 4.340 4.527 -0.000 0.000 0.300 67 F C 2.570 178.469 175.800 0.167 0.000 1.090 67 F CA 1.619 59.667 58.000 0.079 0.000 1.293 67 F CB -0.476 38.551 39.000 0.046 0.000 1.013 67 F HN 0.196 nan 8.300 nan 0.000 0.486 68 H N 0.176 119.439 119.070 0.322 0.000 2.353 68 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 68 H C 2.006 177.428 175.328 0.158 0.000 1.090 68 H CA 2.060 58.255 56.048 0.245 0.000 1.327 68 H CB -0.174 29.729 29.762 0.236 0.000 1.383 68 H HN 0.305 nan 8.280 nan 0.000 0.508 69 E N -0.674 119.571 120.200 0.075 0.000 2.058 69 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 69 E C 2.378 178.967 176.600 -0.020 0.000 0.997 69 E CA 1.477 57.868 56.400 -0.014 0.000 0.801 69 E CB 0.013 29.730 29.700 0.028 0.000 0.746 69 E HN 0.266 nan 8.360 nan 0.000 0.450 70 V N -0.349 119.565 119.914 -0.000 0.000 2.358 70 V HA -0.044 4.076 4.120 -0.000 0.000 0.246 70 V C 1.080 177.223 176.094 0.082 0.000 1.047 70 V CA 1.313 63.615 62.300 0.004 0.000 1.035 70 V CB -0.330 31.445 31.823 -0.081 0.000 0.658 70 V HN 0.505 nan 8.190 nan 0.000 0.452 71 G N 0.611 109.465 108.800 0.090 0.000 2.551 71 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.604 71 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.604 71 G C -0.305 174.698 174.900 0.172 0.000 1.116 71 G CA -0.380 44.793 45.100 0.122 0.000 1.285 71 G HN 0.211 nan 8.290 nan 0.000 0.586 72 T N 2.022 116.725 114.554 0.248 0.000 2.908 72 T HA 0.386 4.736 4.350 -0.000 0.000 0.301 72 T C 0.492 175.366 174.700 0.291 0.000 1.019 72 T CA 0.629 62.944 62.100 0.359 0.000 1.152 72 T CB 1.053 70.209 68.868 0.481 0.000 0.966 72 T HN 0.594 nan 8.240 nan 0.000 0.540 73 E N 2.181 122.564 120.200 0.305 0.000 2.277 73 E HA 0.555 4.904 4.350 -0.000 0.000 0.266 73 E C -0.655 176.114 176.600 0.281 0.000 0.901 73 E CA -0.965 55.625 56.400 0.317 0.000 0.782 73 E CB 1.539 31.467 29.700 0.381 0.000 1.228 73 E HN 0.329 nan 8.360 nan 0.000 0.424 74 M N 2.415 122.119 119.600 0.174 0.000 2.263 74 M HA 0.414 4.894 4.480 -0.000 0.000 0.295 74 M C -0.732 175.579 176.300 0.019 0.000 1.028 74 M CA -0.557 54.717 55.300 -0.044 0.000 0.921 74 M CB 1.441 33.689 32.600 -0.587 0.000 1.601 74 M HN 0.503 nan 8.290 nan 0.000 0.440 75 I N 4.925 125.453 120.570 -0.069 0.000 2.588 75 I HA 0.295 4.465 4.170 -0.000 0.000 0.283 75 I C 0.243 176.317 176.117 -0.072 0.000 1.119 75 I CA -0.231 60.997 61.300 -0.120 0.000 1.419 75 I CB 0.507 38.327 38.000 -0.301 0.000 1.394 75 I HN 0.625 nan 8.210 nan 0.000 0.562 76 I N 3.042 123.599 120.570 -0.021 0.000 2.608 76 I HA 0.778 4.948 4.170 -0.000 0.000 0.295 76 I C -0.430 175.687 176.117 0.001 0.000 1.049 76 I CA -0.230 61.066 61.300 -0.006 0.000 1.063 76 I CB 2.323 40.347 38.000 0.040 0.000 1.248 76 I HN 0.629 nan 8.210 nan 0.000 0.424 77 T N 0.874 115.426 114.554 -0.003 0.000 2.812 77 T HA 0.361 4.710 4.350 -0.000 0.000 0.294 77 T C 0.473 175.196 174.700 0.039 0.000 1.159 77 T CA -0.730 61.374 62.100 0.007 0.000 1.008 77 T CB 2.172 71.025 68.868 -0.024 0.000 1.289 77 T HN 0.862 nan 8.240 nan 0.000 0.514 78 K N 0.213 120.645 120.400 0.053 0.000 2.057 78 K HA 0.052 4.372 4.320 -0.000 0.000 0.207 78 K C 2.272 178.946 176.600 0.124 0.000 1.049 78 K CA 1.588 57.931 56.287 0.094 0.000 0.931 78 K CB -0.781 31.769 32.500 0.083 0.000 0.714 78 K HN 0.673 nan 8.250 nan 0.000 0.440 79 A N 0.302 123.158 122.820 0.060 0.000 2.067 79 A HA 0.225 4.545 4.320 -0.000 0.000 0.217 79 A C 0.712 178.280 177.584 -0.027 0.000 1.156 79 A CA 0.890 52.943 52.037 0.025 0.000 0.683 79 A CB -0.454 18.523 19.000 -0.038 0.000 0.808 79 A HN 0.524 nan 8.150 nan 0.000 0.455 80 G N -0.890 107.877 108.800 -0.055 0.000 3.055 80 G HA2 0.037 3.997 3.960 -0.000 0.000 0.686 80 G HA3 0.037 3.997 3.960 -0.000 0.000 0.686 80 G C -0.867 173.906 174.900 -0.211 0.000 1.087 80 G CA -0.749 44.235 45.100 -0.193 0.000 0.779 80 G HN 0.411 nan 8.290 nan 0.000 0.599 81 R N 1.455 121.848 120.500 -0.179 0.000 2.637 81 R HA 0.476 4.816 4.340 -0.000 0.000 0.291 81 R C 0.868 177.074 176.300 -0.158 0.000 0.963 81 R CA -0.890 55.119 56.100 -0.151 0.000 0.901 81 R CB 1.731 31.959 30.300 -0.121 0.000 1.160 81 R HN 0.714 nan 8.270 nan 0.000 0.457 82 R N 1.556 121.979 120.500 -0.129 0.000 2.738 82 R HA 0.210 4.550 4.340 -0.000 0.000 0.268 82 R C 0.595 176.844 176.300 -0.085 0.000 1.062 82 R CA 0.016 56.052 56.100 -0.107 0.000 1.158 82 R CB 0.530 30.791 30.300 -0.065 0.000 1.046 82 R HN 0.342 nan 8.270 nan 0.000 0.493 83 M N 1.606 121.152 119.600 -0.089 0.000 2.241 83 M HA 0.210 4.690 4.480 -0.000 0.000 0.335 83 M C -0.669 175.591 176.300 -0.067 0.000 1.122 83 M CA 0.337 55.573 55.300 -0.106 0.000 1.164 83 M CB 0.541 33.092 32.600 -0.082 0.000 1.459 83 M HN 0.386 nan 8.290 nan 0.000 0.461 84 F N 3.579 123.355 119.950 -0.292 0.000 2.617 84 F HA 0.498 5.025 4.527 -0.000 0.000 0.325 84 F C -2.516 172.784 175.800 -0.834 0.000 1.179 84 F CA -2.356 55.405 58.000 -0.400 0.000 0.965 84 F CB 1.337 40.210 39.000 -0.212 0.000 1.232 84 F HN 0.267 nan 8.300 nan 0.000 0.461 85 P HA 0.137 nan 4.420 nan 0.000 0.269 85 P C -0.625 176.244 177.300 -0.718 0.000 1.217 85 P CA 0.004 62.254 63.100 -1.416 0.000 0.783 85 P CB 0.574 31.185 31.700 -1.816 0.000 0.898 86 S N 0.467 115.881 115.700 -0.477 0.000 2.572 86 S HA 0.048 4.518 4.470 -0.000 0.000 0.279 86 S C -0.372 174.392 174.600 0.275 0.000 1.341 86 S CA 0.092 58.258 58.200 -0.058 0.000 1.043 86 S CB -0.273 62.898 63.200 -0.048 0.000 0.887 86 S HN 0.317 nan 8.310 nan 0.000 0.516 87 Y N 3.089 123.555 120.300 0.275 0.000 2.383 87 Y HA 0.404 4.954 4.550 -0.000 0.000 0.344 87 Y C 0.006 176.093 175.900 0.312 0.000 0.986 87 Y CA -0.051 58.244 58.100 0.325 0.000 1.175 87 Y CB 0.154 38.723 38.460 0.183 0.000 1.152 87 Y HN 0.499 nan 8.280 nan 0.000 0.511 88 K N 5.404 125.849 120.400 0.075 0.000 2.502 88 K HA 0.704 5.024 4.320 -0.000 0.000 0.257 88 K C -1.625 174.965 176.600 -0.016 0.000 0.938 88 K CA -1.149 55.235 56.287 0.161 0.000 0.819 88 K CB 2.656 35.245 32.500 0.148 0.000 1.333 88 K HN 0.404 nan 8.250 nan 0.000 0.434 89 V N -1.778 118.183 119.914 0.077 0.000 3.049 89 V HA 0.603 4.723 4.120 -0.000 0.000 0.309 89 V C -1.147 174.992 176.094 0.074 0.000 1.148 89 V CA -1.031 61.288 62.300 0.032 0.000 0.990 89 V CB 1.961 33.831 31.823 0.079 0.000 1.039 89 V HN 0.801 nan 8.190 nan 0.000 0.430 90 K N 1.899 122.367 120.400 0.113 0.000 2.182 90 K HA 0.826 5.146 4.320 -0.000 0.000 0.262 90 K C -1.615 175.100 176.600 0.192 0.000 0.957 90 K CA -0.602 55.766 56.287 0.135 0.000 0.842 90 K CB 2.102 34.680 32.500 0.129 0.000 1.099 90 K HN 0.731 nan 8.250 nan 0.000 0.438 91 V N 2.855 122.841 119.914 0.121 0.000 2.604 91 V HA 0.472 4.592 4.120 -0.000 0.000 0.305 91 V C -0.392 175.754 176.094 0.087 0.000 1.043 91 V CA -0.672 61.662 62.300 0.057 0.000 0.888 91 V CB 1.757 33.554 31.823 -0.044 0.000 0.995 91 V HN 1.067 nan 8.190 nan 0.000 0.429 92 T N -0.488 114.120 114.554 0.091 0.000 2.896 92 T HA 0.725 5.074 4.350 -0.000 0.000 0.297 92 T C 0.550 175.275 174.700 0.042 0.000 1.108 92 T CA 0.059 62.215 62.100 0.094 0.000 1.004 92 T CB 1.852 70.825 68.868 0.175 0.000 1.159 92 T HN 1.983 nan 8.240 nan 0.000 0.499 93 G N 0.534 109.360 108.800 0.044 0.000 2.157 93 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.239 93 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.239 93 G C -0.108 174.808 174.900 0.027 0.000 0.982 93 G CA -0.004 45.120 45.100 0.039 0.000 0.650 93 G HN 0.906 nan 8.290 nan 0.000 0.527 94 L N 0.692 121.914 121.223 -0.002 0.000 2.418 94 L HA 0.349 4.689 4.340 -0.000 0.000 0.265 94 L C 0.931 177.888 176.870 0.145 0.000 1.143 94 L CA -0.969 53.864 54.840 -0.011 0.000 0.809 94 L CB 0.656 42.588 42.059 -0.212 0.000 1.124 94 L HN 0.192 nan 8.230 nan 0.000 0.456 95 N N 3.003 121.877 118.700 0.290 0.000 2.452 95 N HA 0.044 4.784 4.740 -0.000 0.000 0.266 95 N C -1.920 173.747 175.510 0.261 0.000 1.209 95 N CA -1.290 51.905 53.050 0.242 0.000 0.929 95 N CB 1.483 40.099 38.487 0.215 0.000 1.063 95 N HN 0.265 nan 8.380 nan 0.000 0.472 96 P HA -0.084 nan 4.420 nan 0.000 0.219 96 P C 0.373 177.760 177.300 0.145 0.000 1.146 96 P CA 1.575 64.763 63.100 0.146 0.000 0.808 96 P CB 0.359 32.113 31.700 0.091 0.000 0.779 97 K N -2.249 118.223 120.400 0.120 0.000 2.348 97 K HA 0.125 4.445 4.320 -0.000 0.000 0.194 97 K C 0.559 177.196 176.600 0.061 0.000 1.052 97 K CA 0.291 56.624 56.287 0.077 0.000 1.004 97 K CB -0.063 32.465 32.500 0.047 0.000 0.873 97 K HN 0.046 nan 8.250 nan 0.000 0.523 98 T N 2.562 117.157 114.554 0.069 0.000 2.926 98 T HA 0.070 4.420 4.350 -0.000 0.000 0.307 98 T C 0.070 174.700 174.700 -0.117 0.000 1.059 98 T CA 0.168 62.218 62.100 -0.082 0.000 1.122 98 T CB 0.738 69.482 68.868 -0.207 0.000 0.972 98 T HN -0.049 nan 8.240 nan 0.000 0.545 99 K N 2.577 122.859 120.400 -0.197 0.000 2.201 99 K HA 0.376 4.696 4.320 -0.000 0.000 0.278 99 K C -1.099 175.393 176.600 -0.181 0.000 1.027 99 K CA -0.306 55.944 56.287 -0.062 0.000 0.909 99 K CB 1.068 33.558 32.500 -0.017 0.000 1.062 99 K HN 0.562 nan 8.250 nan 0.000 0.465 100 Y N 1.147 121.628 120.300 0.302 0.000 2.536 100 Y HA 0.464 5.014 4.550 -0.000 0.000 0.347 100 Y C 0.258 176.357 175.900 0.331 0.000 1.000 100 Y CA -0.980 57.277 58.100 0.262 0.000 1.051 100 Y CB 1.527 40.094 38.460 0.178 0.000 1.259 100 Y HN 0.317 nan 8.280 nan 0.000 0.468 101 I N 3.423 124.174 120.570 0.301 0.000 2.354 101 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 101 I C -1.184 174.931 176.117 -0.003 0.000 0.989 101 I CA -0.666 60.755 61.300 0.202 0.000 1.188 101 I CB 1.143 39.218 38.000 0.125 0.000 1.342 101 I HN 0.267 nan 8.210 nan 0.000 0.457 102 L N 7.640 128.751 121.223 -0.188 0.000 2.307 102 L HA 0.640 4.980 4.340 -0.000 0.000 0.284 102 L C -0.533 176.411 176.870 0.122 0.000 1.023 102 L CA -0.361 54.332 54.840 -0.245 0.000 0.810 102 L CB 1.609 43.201 42.059 -0.778 0.000 1.231 102 L HN 0.442 nan 8.230 nan 0.000 0.423 103 L N 0.901 122.232 121.223 0.181 0.000 2.568 103 L HA 0.798 5.138 4.340 -0.000 0.000 0.257 103 L C -1.065 175.887 176.870 0.137 0.000 1.024 103 L CA -0.761 54.229 54.840 0.251 0.000 0.854 103 L CB 1.981 44.108 42.059 0.114 0.000 1.460 103 L HN 0.428 nan 8.230 nan 0.000 0.409 104 M N 1.289 120.961 119.600 0.121 0.000 2.602 104 M HA 0.610 5.090 4.480 -0.000 0.000 0.312 104 M C -1.572 174.778 176.300 0.084 0.000 1.181 104 M CA -0.501 54.759 55.300 -0.066 0.000 0.910 104 M CB 2.147 34.529 32.600 -0.363 0.000 1.723 104 M HN 0.960 nan 8.290 nan 0.000 0.459 105 D N 1.401 121.849 120.400 0.080 0.000 2.614 105 D HA 0.691 5.331 4.640 -0.000 0.000 0.264 105 D C -1.179 175.122 176.300 0.002 0.000 1.092 105 D CA -0.521 53.517 54.000 0.063 0.000 1.071 105 D CB 1.478 42.330 40.800 0.087 0.000 1.443 105 D HN 0.541 nan 8.370 nan 0.000 0.528 106 I N 0.637 121.212 120.570 0.009 0.000 2.497 106 I HA 0.334 4.504 4.170 -0.000 0.000 0.284 106 I C -0.410 175.741 176.117 0.056 0.000 1.060 106 I CA -1.112 60.191 61.300 0.004 0.000 1.071 106 I CB 1.822 39.811 38.000 -0.018 0.000 1.216 106 I HN 0.427 nan 8.210 nan 0.000 0.442 107 V N 3.761 123.731 119.914 0.093 0.000 2.919 107 V HA 0.721 4.841 4.120 -0.000 0.000 0.316 107 V C -2.749 173.436 176.094 0.151 0.000 1.077 107 V CA -2.786 59.587 62.300 0.122 0.000 0.977 107 V CB 1.586 33.443 31.823 0.057 0.000 1.039 107 V HN 0.374 nan 8.190 nan 0.000 0.441 108 P HA 0.249 nan 4.420 nan 0.000 0.265 108 P C 0.371 177.589 177.300 -0.137 0.000 1.193 108 P CA 0.475 63.498 63.100 -0.129 0.000 0.765 108 P CB 1.078 32.724 31.700 -0.091 0.000 0.823 109 A N 2.934 125.623 122.820 -0.217 0.000 2.132 109 A HA 0.125 4.445 4.320 -0.000 0.000 0.213 109 A C 0.410 177.920 177.584 -0.124 0.000 1.154 109 A CA 1.241 53.191 52.037 -0.145 0.000 0.753 109 A CB -0.567 18.338 19.000 -0.157 0.000 0.826 109 A HN 0.673 nan 8.150 nan 0.000 0.469 110 D N -3.784 116.521 120.400 -0.158 0.000 2.865 110 D HA 0.247 4.886 4.640 -0.000 0.000 0.343 110 D C -1.185 174.969 176.300 -0.243 0.000 1.372 110 D CA -0.431 53.439 54.000 -0.216 0.000 0.862 110 D CB -0.326 40.310 40.800 -0.274 0.000 1.425 110 D HN -0.220 nan 8.370 nan 0.000 0.501 111 D N -1.842 118.319 120.400 -0.398 0.000 2.424 111 D HA 0.199 4.839 4.640 -0.000 0.000 0.220 111 D C -0.560 175.618 176.300 -0.204 0.000 1.150 111 D CA -0.009 53.844 54.000 -0.244 0.000 0.831 111 D CB -0.182 40.514 40.800 -0.174 0.000 0.981 111 D HN 0.328 nan 8.370 nan 0.000 0.500 112 H N -0.164 118.834 119.070 -0.121 0.000 2.495 112 H HA 0.474 5.030 4.556 -0.000 0.000 0.350 112 H C 0.468 175.589 175.328 -0.345 0.000 1.202 112 H CA -0.822 55.054 56.048 -0.285 0.000 1.322 112 H CB 1.658 31.099 29.762 -0.535 0.000 1.544 112 H HN -0.181 nan 8.280 nan 0.000 0.565 113 R N 1.302 121.640 120.500 -0.270 0.000 2.711 113 R HA 0.363 4.703 4.340 -0.000 0.000 0.284 113 R C -1.762 174.390 176.300 -0.247 0.000 0.968 113 R CA -0.520 55.394 56.100 -0.311 0.000 0.924 113 R CB 0.907 31.066 30.300 -0.234 0.000 1.162 113 R HN 0.561 nan 8.270 nan 0.000 0.465 114 Y N 1.300 121.603 120.300 0.005 0.000 2.598 114 Y HA 0.440 4.989 4.550 -0.000 0.000 0.340 114 Y C -0.453 175.637 175.900 0.318 0.000 1.038 114 Y CA -0.646 57.569 58.100 0.191 0.000 1.100 114 Y CB 2.125 40.725 38.460 0.234 0.000 1.281 114 Y HN 0.563 nan 8.280 nan 0.000 0.488 115 K N 0.778 121.507 120.400 0.549 0.000 2.477 115 K HA 0.613 4.933 4.320 -0.000 0.000 0.255 115 K C -2.151 174.608 176.600 0.264 0.000 0.952 115 K CA -0.736 55.778 56.287 0.378 0.000 0.826 115 K CB 2.365 34.971 32.500 0.175 0.000 1.331 115 K HN 0.523 nan 8.250 nan 0.000 0.437 116 F N 1.575 121.371 119.950 -0.256 0.000 2.402 116 F HA 0.664 5.191 4.527 -0.000 0.000 0.355 116 F C -1.171 174.448 175.800 -0.302 0.000 1.123 116 F CA -0.093 57.523 58.000 -0.640 0.000 1.021 116 F CB 1.574 39.846 39.000 -1.213 0.000 1.160 116 F HN 0.863 nan 8.300 nan 0.000 0.451 117 A N 4.241 126.651 122.820 -0.683 0.000 2.547 117 A HA 0.501 4.821 4.320 -0.000 0.000 0.297 117 A C -0.624 176.654 177.584 -0.509 0.000 1.056 117 A CA -0.567 51.195 52.037 -0.457 0.000 0.688 117 A CB 0.877 19.753 19.000 -0.206 0.000 1.282 117 A HN 0.785 nan 8.150 nan 0.000 0.400 118 D N 0.819 120.996 120.400 -0.372 0.000 2.746 118 D HA -0.165 4.474 4.640 -0.000 0.000 0.236 118 D C 0.056 176.138 176.300 -0.363 0.000 1.129 118 D CA 1.403 55.236 54.000 -0.278 0.000 0.691 118 D CB -0.818 39.866 40.800 -0.194 0.000 1.077 118 D HN 0.871 nan 8.370 nan 0.000 0.432 119 N N -0.150 118.229 118.700 -0.536 0.000 2.707 119 N HA -0.251 4.489 4.740 -0.000 0.000 0.253 119 N C -0.447 174.749 175.510 -0.524 0.000 0.998 119 N CA 2.043 54.791 53.050 -0.503 0.000 0.751 119 N CB -0.324 38.120 38.487 -0.071 0.000 0.920 119 N HN 0.758 nan 8.380 nan 0.000 0.539 120 K N -1.657 118.157 120.400 -0.977 0.000 2.568 120 K HA 0.417 4.737 4.320 -0.000 0.000 0.273 120 K C -1.224 175.124 176.600 -0.420 0.000 0.951 120 K CA -0.900 55.148 56.287 -0.399 0.000 0.854 120 K CB 0.945 33.344 32.500 -0.168 0.000 1.424 120 K HN 0.018 nan 8.250 nan 0.000 0.427 121 W N 1.531 122.926 121.300 0.158 0.000 2.375 121 W HA 0.474 5.134 4.660 -0.000 0.000 0.336 121 W C -0.121 176.508 176.519 0.184 0.000 1.160 121 W CA 0.183 57.692 57.345 0.273 0.000 1.266 121 W CB 1.929 31.567 29.460 0.297 0.000 1.195 121 W HN 0.753 nan 8.180 nan 0.000 0.599 122 S N -0.308 115.688 115.700 0.493 0.000 2.547 122 S HA 0.530 5.000 4.470 -0.000 0.000 0.270 122 S C -1.216 173.468 174.600 0.140 0.000 1.150 122 S CA -1.204 57.148 58.200 0.254 0.000 0.850 122 S CB 0.782 64.036 63.200 0.089 0.000 1.118 122 S HN 0.200 nan 8.310 nan 0.000 0.461 123 V N 1.839 121.676 119.914 -0.128 0.000 2.655 123 V HA 0.370 4.490 4.120 -0.000 0.000 0.300 123 V C 1.042 177.019 176.094 -0.194 0.000 1.044 123 V CA 0.495 62.559 62.300 -0.394 0.000 1.095 123 V CB 1.069 32.545 31.823 -0.579 0.000 0.952 123 V HN 1.155 nan 8.190 nan 0.000 0.485 124 T N 2.179 116.634 114.554 -0.165 0.000 3.130 124 T HA 0.509 4.859 4.350 -0.000 0.000 0.288 124 T C 0.194 174.857 174.700 -0.062 0.000 0.936 124 T CA 0.613 62.673 62.100 -0.066 0.000 0.897 124 T CB -0.171 68.702 68.868 0.008 0.000 1.178 124 T HN 1.142 nan 8.240 nan 0.000 0.543 125 G N 1.082 109.823 108.800 -0.099 0.000 2.317 125 G HA2 0.420 4.380 3.960 -0.000 0.000 0.293 125 G HA3 0.420 4.380 3.960 -0.000 0.000 0.293 125 G C -1.981 172.888 174.900 -0.051 0.000 1.287 125 G CA -0.908 44.158 45.100 -0.056 0.000 0.850 125 G HN 0.226 nan 8.290 nan 0.000 0.515 126 K N 0.452 120.845 120.400 -0.012 0.000 2.205 126 K HA 0.723 5.043 4.320 -0.000 0.000 0.279 126 K C 0.635 177.246 176.600 0.017 0.000 1.027 126 K CA 0.388 56.681 56.287 0.010 0.000 0.932 126 K CB 1.101 33.616 32.500 0.024 0.000 1.032 126 K HN 1.105 nan 8.250 nan 0.000 0.466 127 A N 3.358 126.187 122.820 0.015 0.000 2.520 127 A HA 0.069 4.389 4.320 -0.000 0.000 0.235 127 A C -0.211 177.509 177.584 0.227 0.000 1.065 127 A CA -0.054 52.044 52.037 0.102 0.000 0.764 127 A CB -0.017 19.053 19.000 0.116 0.000 1.002 127 A HN 0.828 nan 8.150 nan 0.000 0.502 128 E N 1.450 121.934 120.200 0.474 0.000 2.373 128 E HA 0.430 4.779 4.350 -0.000 0.000 0.267 128 E C -2.110 174.573 176.600 0.139 0.000 1.032 128 E CA -1.133 55.418 56.400 0.251 0.000 0.889 128 E CB 0.280 30.119 29.700 0.230 0.000 0.984 128 E HN 0.493 nan 8.360 nan 0.000 0.425 129 P HA 0.363 nan 4.420 nan 0.000 0.274 129 P C -1.518 175.816 177.300 0.057 0.000 1.237 129 P CA -0.458 62.681 63.100 0.065 0.000 0.793 129 P CB 1.260 32.992 31.700 0.054 0.000 0.977 130 A N 1.340 124.181 122.820 0.035 0.000 2.593 130 A HA 0.717 5.037 4.320 -0.000 0.000 0.290 130 A C -0.551 177.031 177.584 -0.003 0.000 1.126 130 A CA -0.729 51.314 52.037 0.010 0.000 0.695 130 A CB 0.975 19.971 19.000 -0.006 0.000 1.290 130 A HN 0.370 nan 8.150 nan 0.000 0.414 131 M N 0.796 120.376 119.600 -0.032 0.000 2.202 131 M HA 0.312 4.792 4.480 -0.000 0.000 0.316 131 M C -2.038 174.246 176.300 -0.027 0.000 1.138 131 M CA -1.946 53.337 55.300 -0.028 0.000 1.151 131 M CB -1.152 31.423 32.600 -0.042 0.000 1.422 131 M HN 0.393 nan 8.290 nan 0.000 0.471 132 P HA 0.152 nan 4.420 nan 0.000 0.266 132 P C 0.036 177.321 177.300 -0.026 0.000 1.195 132 P CA -0.021 63.068 63.100 -0.018 0.000 0.768 132 P CB 0.130 31.819 31.700 -0.020 0.000 0.838 133 G N 2.693 111.483 108.800 -0.017 0.000 2.441 133 G HA2 0.149 4.109 3.960 -0.000 0.000 0.243 133 G HA3 0.149 4.109 3.960 -0.000 0.000 0.243 133 G C -0.103 174.785 174.900 -0.022 0.000 1.281 133 G CA -0.545 44.542 45.100 -0.020 0.000 0.854 133 G HN 0.405 nan 8.290 nan 0.000 0.560 134 R N 0.152 120.643 120.500 -0.015 0.000 2.582 134 R HA 0.341 4.681 4.340 -0.000 0.000 0.271 134 R C 0.173 176.486 176.300 0.021 0.000 1.078 134 R CA -0.347 55.754 56.100 0.001 0.000 1.127 134 R CB 0.738 31.050 30.300 0.019 0.000 1.038 134 R HN 0.368 nan 8.270 nan 0.000 0.500 135 L N 2.064 123.300 121.223 0.022 0.000 2.325 135 L HA 0.317 4.657 4.340 -0.000 0.000 0.279 135 L C -0.675 176.272 176.870 0.129 0.000 1.054 135 L CA -0.725 54.141 54.840 0.043 0.000 0.804 135 L CB 0.770 42.815 42.059 -0.024 0.000 1.200 135 L HN 0.537 nan 8.230 nan 0.000 0.436 136 Y N 2.680 123.011 120.300 0.053 0.000 2.417 136 Y HA 0.416 4.966 4.550 -0.000 0.000 0.336 136 Y C -0.416 175.587 175.900 0.172 0.000 0.961 136 Y CA -0.698 57.468 58.100 0.110 0.000 1.215 136 Y CB 1.077 39.619 38.460 0.137 0.000 1.120 136 Y HN 0.224 nan 8.280 nan 0.000 0.499 137 V N 6.835 126.585 119.914 -0.274 0.000 2.455 137 V HA 0.019 4.139 4.120 -0.000 0.000 0.273 137 V C 0.541 176.465 176.094 -0.284 0.000 1.045 137 V CA -0.563 61.650 62.300 -0.145 0.000 0.976 137 V CB 0.165 31.933 31.823 -0.093 0.000 0.993 137 V HN 0.699 nan 8.190 nan 0.000 0.475 138 H N 8.401 127.458 119.070 -0.022 0.000 3.034 138 H HA 0.039 4.594 4.556 -0.000 0.000 0.324 138 H C -1.699 173.632 175.328 0.004 0.000 1.015 138 H CA -1.226 54.800 56.048 -0.038 0.000 1.429 138 H CB 1.651 31.414 29.762 0.002 0.000 1.429 138 H HN 0.397 nan 8.280 nan 0.000 0.585 139 P HA -0.127 nan 4.420 nan 0.000 0.219 139 P C 0.732 178.115 177.300 0.139 0.000 1.146 139 P CA 1.140 64.212 63.100 -0.047 0.000 0.808 139 P CB 0.345 31.971 31.700 -0.124 0.000 0.779 140 D N -1.239 119.417 120.400 0.427 0.000 2.348 140 D HA -0.020 4.620 4.640 -0.000 0.000 0.216 140 D C 0.408 176.739 176.300 0.051 0.000 0.970 140 D CA 0.708 54.778 54.000 0.116 0.000 0.889 140 D CB -0.477 40.250 40.800 -0.121 0.000 0.912 140 D HN 0.141 nan 8.370 nan 0.000 0.524 141 S N 1.962 117.874 115.700 0.354 0.000 2.564 141 S HA 0.289 4.758 4.470 -0.000 0.000 0.278 141 S C -2.114 172.572 174.600 0.143 0.000 1.333 141 S CA -1.051 57.372 58.200 0.372 0.000 1.048 141 S CB 1.004 64.429 63.200 0.375 0.000 0.900 141 S HN 0.095 nan 8.310 nan 0.000 0.505 142 P HA 0.653 nan 4.420 nan 0.000 0.281 142 P C -1.214 176.123 177.300 0.062 0.000 1.249 142 P CA -0.580 62.632 63.100 0.187 0.000 0.810 142 P CB 0.967 32.734 31.700 0.112 0.000 1.008 143 A N 0.710 123.606 122.820 0.128 0.000 2.594 143 A HA 0.688 5.008 4.320 -0.000 0.000 0.291 143 A C -0.171 177.425 177.584 0.019 0.000 1.105 143 A CA -0.518 51.375 52.037 -0.241 0.000 0.694 143 A CB 0.680 19.069 19.000 -1.018 0.000 1.291 143 A HN 0.613 nan 8.150 nan 0.000 0.410 144 T N -0.770 113.763 114.554 -0.034 0.000 2.900 144 T HA 0.406 4.755 4.350 -0.000 0.000 0.307 144 T C 1.508 176.411 174.700 0.339 0.000 1.065 144 T CA 0.374 62.568 62.100 0.158 0.000 1.105 144 T CB 0.894 69.814 68.868 0.086 0.000 0.979 144 T HN 1.702 nan 8.240 nan 0.000 0.544 145 G N 1.151 110.271 108.800 0.533 0.000 2.505 145 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 145 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 145 G C 1.766 176.815 174.900 0.248 0.000 1.145 145 G CA 0.906 46.279 45.100 0.455 0.000 0.761 145 G HN 1.156 nan 8.290 nan 0.000 0.571 146 A N 0.226 123.148 122.820 0.171 0.000 1.902 146 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 146 A C 2.040 179.652 177.584 0.046 0.000 1.181 146 A CA 2.046 54.137 52.037 0.091 0.000 0.623 146 A CB -0.767 18.272 19.000 0.065 0.000 0.818 146 A HN 0.590 nan 8.150 nan 0.000 0.443 147 H N -1.816 117.208 119.070 -0.078 0.000 2.290 147 H HA -0.229 4.327 4.556 -0.000 0.000 0.298 147 H C 1.844 177.064 175.328 -0.180 0.000 1.087 147 H CA 2.500 58.422 56.048 -0.211 0.000 1.291 147 H CB -0.364 29.145 29.762 -0.423 0.000 1.369 147 H HN 0.676 nan 8.280 nan 0.000 0.492 148 W N 0.054 121.380 121.300 0.043 0.000 2.374 148 W HA -0.115 4.545 4.660 -0.001 0.000 0.288 148 W C 2.373 178.826 176.519 -0.111 0.000 1.218 148 W CA 0.708 58.020 57.345 -0.056 0.000 1.245 148 W CB -0.034 29.410 29.460 -0.027 0.000 1.126 148 W HN 0.251 nan 8.180 nan 0.000 0.545 149 M N -0.412 119.266 119.600 0.129 0.000 2.506 149 M HA 0.007 4.486 4.480 -0.000 0.000 0.260 149 M C 2.095 178.392 176.300 -0.006 0.000 1.104 149 M CA 0.935 56.271 55.300 0.060 0.000 1.112 149 M CB -0.377 32.258 32.600 0.059 0.000 1.401 149 M HN -0.035 nan 8.290 nan 0.000 0.473 150 R N 1.219 121.679 120.500 -0.067 0.000 2.115 150 R HA -0.101 4.238 4.340 -0.000 0.000 0.230 150 R C 0.821 177.064 176.300 -0.095 0.000 1.111 150 R CA 1.128 57.172 56.100 -0.093 0.000 0.976 150 R CB 0.378 30.589 30.300 -0.148 0.000 0.870 150 R HN 0.389 nan 8.270 nan 0.000 0.445 151 Q N -0.793 118.940 119.800 -0.112 0.000 2.707 151 Q HA 0.122 4.461 4.340 -0.000 0.000 0.307 151 Q C -1.136 174.825 176.000 -0.065 0.000 0.934 151 Q CA -0.964 54.786 55.803 -0.088 0.000 0.753 151 Q CB 0.395 29.073 28.738 -0.101 0.000 1.478 151 Q HN -0.040 nan 8.270 nan 0.000 0.458 152 L N 1.192 122.368 121.223 -0.077 0.000 2.615 152 L HA 0.010 4.349 4.340 -0.000 0.000 0.284 152 L C -0.456 176.410 176.870 -0.008 0.000 1.237 152 L CA 0.646 55.442 54.840 -0.073 0.000 0.905 152 L CB 0.383 42.332 42.059 -0.184 0.000 1.149 152 L HN 0.453 nan 8.230 nan 0.000 0.499 153 V N 4.539 124.486 119.914 0.055 0.000 2.385 153 V HA 0.294 4.413 4.120 -0.000 0.000 0.269 153 V C 0.450 176.636 176.094 0.153 0.000 1.043 153 V CA -0.339 62.013 62.300 0.086 0.000 0.906 153 V CB 0.955 32.842 31.823 0.106 0.000 0.995 153 V HN 0.855 nan 8.190 nan 0.000 0.467 154 S N 4.436 120.229 115.700 0.154 0.000 2.462 154 S HA 0.612 5.082 4.470 -0.000 0.000 0.294 154 S C -0.289 174.380 174.600 0.115 0.000 1.144 154 S CA -0.481 57.834 58.200 0.191 0.000 1.088 154 S CB 0.597 63.871 63.200 0.124 0.000 1.009 154 S HN 0.476 nan 8.310 nan 0.000 0.484 155 F N 3.186 123.320 119.950 0.306 0.000 2.772 155 F HA 0.244 4.770 4.527 -0.000 0.000 0.302 155 F C 2.037 177.861 175.800 0.040 0.000 1.136 155 F CA -0.498 57.639 58.000 0.227 0.000 1.322 155 F CB 0.295 39.444 39.000 0.248 0.000 0.967 155 F HN 0.766 nan 8.300 nan 0.000 0.513 156 Q N 0.343 120.237 119.800 0.156 0.000 2.291 156 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 156 Q C 1.144 177.134 176.000 -0.016 0.000 0.976 156 Q CA 1.331 57.173 55.803 0.066 0.000 0.875 156 Q CB -0.321 28.445 28.738 0.047 0.000 0.927 156 Q HN 0.361 nan 8.270 nan 0.000 0.450 157 K N 0.724 121.105 120.400 -0.031 0.000 2.487 157 K HA 0.169 4.489 4.320 -0.000 0.000 0.192 157 K C 0.606 177.095 176.600 -0.186 0.000 1.027 157 K CA -0.169 56.088 56.287 -0.050 0.000 1.054 157 K CB 0.099 32.627 32.500 0.046 0.000 0.824 157 K HN 0.283 nan 8.250 nan 0.000 0.510 158 L N 2.365 123.321 121.223 -0.444 0.000 2.499 158 L HA -0.016 4.324 4.340 -0.000 0.000 0.273 158 L C -0.507 176.178 176.870 -0.307 0.000 1.195 158 L CA 0.456 54.885 54.840 -0.685 0.000 0.882 158 L CB 0.336 41.958 42.059 -0.728 0.000 1.133 158 L HN -0.013 nan 8.230 nan 0.000 0.483 159 K N 6.207 126.462 120.400 -0.243 0.000 2.259 159 K HA 0.570 4.889 4.320 -0.000 0.000 0.249 159 K C -1.312 175.178 176.600 -0.183 0.000 0.942 159 K CA -0.747 55.364 56.287 -0.293 0.000 0.816 159 K CB 2.135 34.240 32.500 -0.658 0.000 1.155 159 K HN 0.551 nan 8.250 nan 0.000 0.428 160 L N 1.488 122.616 121.223 -0.157 0.000 2.313 160 L HA 0.454 4.794 4.340 -0.000 0.000 0.283 160 L C 0.079 176.920 176.870 -0.049 0.000 1.013 160 L CA -0.637 54.157 54.840 -0.077 0.000 0.816 160 L CB 1.822 43.835 42.059 -0.076 0.000 1.236 160 L HN 0.618 nan 8.230 nan 0.000 0.419 161 T N 0.177 114.740 114.554 0.016 0.000 2.916 161 T HA 0.345 4.694 4.350 -0.000 0.000 0.292 161 T C 0.245 174.987 174.700 0.069 0.000 1.064 161 T CA -0.604 61.533 62.100 0.061 0.000 1.011 161 T CB 1.317 70.275 68.868 0.150 0.000 1.152 161 T HN 0.750 nan 8.240 nan 0.000 0.510 162 N N 1.700 120.459 118.700 0.099 0.000 2.187 162 N HA 0.107 4.847 4.740 -0.000 0.000 0.212 162 N C -0.208 175.429 175.510 0.211 0.000 1.152 162 N CA -0.352 52.783 53.050 0.141 0.000 0.872 162 N CB -0.208 38.351 38.487 0.120 0.000 1.025 162 N HN 0.378 nan 8.380 nan 0.000 0.514 163 N N 1.079 119.886 118.700 0.179 0.000 2.437 163 N HA 0.062 4.802 4.740 -0.000 0.000 0.243 163 N C 0.344 175.986 175.510 0.219 0.000 1.041 163 N CA -0.106 53.053 53.050 0.181 0.000 0.940 163 N CB -0.007 38.563 38.487 0.140 0.000 1.133 163 N HN 0.190 nan 8.380 nan 0.000 0.506 164 H N 2.799 121.885 119.070 0.027 0.000 2.560 164 H HA -0.015 4.541 4.556 -0.000 0.000 0.283 164 H C 0.570 175.900 175.328 0.004 0.000 1.028 164 H CA 0.679 56.736 56.048 0.015 0.000 1.221 164 H CB 0.721 30.491 29.762 0.013 0.000 1.363 164 H HN 0.488 nan 8.280 nan 0.000 0.594 165 L N 0.663 121.958 121.223 0.120 0.000 2.769 165 L HA 0.092 4.432 4.340 -0.000 0.000 0.240 165 L C 0.128 176.993 176.870 -0.008 0.000 1.163 165 L CA -0.401 54.463 54.840 0.040 0.000 0.962 165 L CB 0.280 42.355 42.059 0.025 0.000 1.258 165 L HN 0.054 nan 8.230 nan 0.000 0.513 166 D N 1.720 122.134 120.400 0.022 0.000 2.586 166 D HA -0.059 4.581 4.640 -0.000 0.000 0.234 166 D C -1.575 174.637 176.300 -0.146 0.000 1.132 166 D CA -0.452 53.544 54.000 -0.006 0.000 0.860 166 D CB 1.039 41.898 40.800 0.100 0.000 1.159 166 D HN 0.010 nan 8.370 nan 0.000 0.490 167 P HA 0.160 nan 4.420 nan 0.000 0.275 167 P C 0.064 177.022 177.300 -0.571 0.000 1.310 167 P CA 0.041 62.840 63.100 -0.501 0.000 0.904 167 P CB 0.269 31.576 31.700 -0.655 0.000 1.381 168 F N -0.208 119.623 119.950 -0.197 0.000 2.693 168 F HA 0.431 4.958 4.527 -0.000 0.000 0.303 168 F C 1.811 177.337 175.800 -0.456 0.000 1.097 168 F CA 0.352 58.128 58.000 -0.374 0.000 1.330 168 F CB -0.695 37.945 39.000 -0.600 0.000 1.067 168 F HN 0.024 nan 8.300 nan 0.000 0.565 169 G N -0.455 108.255 108.800 -0.150 0.000 2.184 169 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 169 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 169 G C 0.232 175.157 174.900 0.042 0.000 0.975 169 G CA -0.041 45.028 45.100 -0.052 0.000 0.642 169 G HN 0.375 nan 8.290 nan 0.000 0.536 170 H N 0.239 119.397 119.070 0.147 0.000 2.771 170 H HA 0.283 4.839 4.556 -0.000 0.000 0.364 170 H C 1.355 176.718 175.328 0.059 0.000 1.133 170 H CA -0.394 55.722 56.048 0.112 0.000 1.423 170 H CB 0.418 30.246 29.762 0.111 0.000 1.425 170 H HN 0.120 nan 8.280 nan 0.000 0.606 171 I N 3.678 124.349 120.570 0.167 0.000 2.581 171 I HA -0.039 4.131 4.170 -0.000 0.000 0.285 171 I C 0.971 177.092 176.117 0.005 0.000 1.129 171 I CA 0.285 61.617 61.300 0.053 0.000 1.397 171 I CB -0.792 37.214 38.000 0.011 0.000 1.399 171 I HN 0.300 nan 8.210 nan 0.000 0.537 172 I N 7.643 128.190 120.570 -0.039 0.000 2.352 172 I HA 0.274 4.443 4.170 -0.000 0.000 0.290 172 I C 0.251 176.269 176.117 -0.165 0.000 1.036 172 I CA -0.113 61.136 61.300 -0.086 0.000 1.336 172 I CB 0.577 38.489 38.000 -0.148 0.000 1.407 172 I HN 0.350 nan 8.210 nan 0.000 0.497 173 L N 6.120 127.257 121.223 -0.143 0.000 2.279 173 L HA 0.574 4.914 4.340 -0.000 0.000 0.262 173 L C -0.397 176.480 176.870 0.010 0.000 1.019 173 L CA -1.079 53.629 54.840 -0.220 0.000 0.823 173 L CB 1.593 43.426 42.059 -0.377 0.000 1.358 173 L HN 0.495 nan 8.230 nan 0.000 0.432 174 N N 0.154 118.922 118.700 0.114 0.000 2.362 174 N HA 0.229 4.969 4.740 -0.000 0.000 0.298 174 N C -0.719 174.963 175.510 0.287 0.000 1.048 174 N CA -0.296 52.828 53.050 0.122 0.000 0.858 174 N CB 2.071 40.416 38.487 -0.236 0.000 1.218 174 N HN 0.486 nan 8.380 nan 0.000 0.488 175 S N 1.894 117.769 115.700 0.292 0.000 2.560 175 S HA 0.088 4.558 4.470 -0.000 0.000 0.284 175 S C 0.917 175.802 174.600 0.474 0.000 1.327 175 S CA -0.028 58.374 58.200 0.337 0.000 1.055 175 S CB -0.052 63.298 63.200 0.250 0.000 0.868 175 S HN 0.538 nan 8.310 nan 0.000 0.506 176 M N 1.578 121.426 119.600 0.412 0.000 2.872 176 M HA -0.172 4.308 4.480 -0.000 0.000 0.200 176 M C -0.802 175.671 176.300 0.288 0.000 0.582 176 M CA 1.009 56.532 55.300 0.372 0.000 0.706 176 M CB -3.203 29.614 32.600 0.362 0.000 2.560 176 M HN 0.775 nan 8.290 nan 0.000 0.476 177 H N -0.406 118.773 119.070 0.182 0.000 2.573 177 H HA 0.686 5.242 4.556 -0.000 0.000 0.351 177 H C 0.190 175.363 175.328 -0.258 0.000 1.163 177 H CA -0.631 55.423 56.048 0.009 0.000 1.205 177 H CB 1.469 31.173 29.762 -0.096 0.000 1.605 177 H HN 0.125 nan 8.280 nan 0.000 0.525 178 K N 1.875 122.085 120.400 -0.317 0.000 2.156 178 K HA 0.357 4.677 4.320 -0.000 0.000 0.271 178 K C -1.363 174.792 176.600 -0.742 0.000 0.995 178 K CA -0.402 55.604 56.287 -0.467 0.000 0.890 178 K CB 0.547 32.831 32.500 -0.360 0.000 1.073 178 K HN 0.500 nan 8.250 nan 0.000 0.454 179 Y N 1.069 121.068 120.300 -0.501 0.000 2.576 179 Y HA 0.259 4.809 4.550 -0.000 0.000 0.346 179 Y C -0.623 174.946 175.900 -0.552 0.000 1.018 179 Y CA -0.877 56.892 58.100 -0.550 0.000 1.050 179 Y CB 2.225 40.254 38.460 -0.718 0.000 1.280 179 Y HN 0.473 nan 8.280 nan 0.000 0.474 180 Q N 3.421 123.143 119.800 -0.130 0.000 2.320 180 Q HA 0.512 4.852 4.340 -0.000 0.000 0.268 180 Q C -3.058 172.914 176.000 -0.047 0.000 1.023 180 Q CA -2.537 53.210 55.803 -0.094 0.000 0.744 180 Q CB 1.946 30.641 28.738 -0.072 0.000 1.246 180 Q HN 0.174 nan 8.270 nan 0.000 0.462 181 P HA 0.208 nan 4.420 nan 0.000 0.271 181 P C -1.147 176.049 177.300 -0.174 0.000 1.216 181 P CA 0.003 63.043 63.100 -0.100 0.000 0.776 181 P CB 0.700 32.327 31.700 -0.123 0.000 0.881 182 R N 1.932 122.278 120.500 -0.257 0.000 2.621 182 R HA 0.599 4.939 4.340 -0.000 0.000 0.284 182 R C -1.080 174.903 176.300 -0.527 0.000 0.998 182 R CA -1.135 54.762 56.100 -0.338 0.000 0.895 182 R CB 1.754 31.880 30.300 -0.290 0.000 1.195 182 R HN 0.333 nan 8.270 nan 0.000 0.450 183 L N 2.622 123.556 121.223 -0.482 0.000 2.309 183 L HA 0.429 4.769 4.340 -0.000 0.000 0.282 183 L C -0.907 175.677 176.870 -0.477 0.000 1.036 183 L CA -0.044 54.547 54.840 -0.415 0.000 0.806 183 L CB 0.909 42.886 42.059 -0.137 0.000 1.220 183 L HN 0.551 nan 8.230 nan 0.000 0.429 184 H N 5.965 125.022 119.070 -0.022 0.000 2.538 184 H HA 0.501 5.057 4.556 -0.000 0.000 0.353 184 H C -0.955 174.393 175.328 0.033 0.000 1.109 184 H CA -0.546 55.535 56.048 0.056 0.000 1.192 184 H CB 2.106 31.850 29.762 -0.030 0.000 1.555 184 H HN 0.550 nan 8.280 nan 0.000 0.518 185 I N 3.092 123.795 120.570 0.220 0.000 2.382 185 I HA 0.201 4.371 4.170 -0.000 0.000 0.286 185 I C -0.414 175.844 176.117 0.235 0.000 1.002 185 I CA -0.801 60.572 61.300 0.122 0.000 1.135 185 I CB 1.735 39.756 38.000 0.036 0.000 1.288 185 I HN 0.131 nan 8.210 nan 0.000 0.448 186 V N 6.195 126.227 119.914 0.197 0.000 2.409 186 V HA 0.272 4.392 4.120 -0.000 0.000 0.291 186 V C 0.196 176.424 176.094 0.223 0.000 1.020 186 V CA -1.019 61.405 62.300 0.207 0.000 0.848 186 V CB 1.692 33.558 31.823 0.071 0.000 0.990 186 V HN 0.648 nan 8.190 nan 0.000 0.430 187 K N 3.379 123.886 120.400 0.179 0.000 2.419 187 K HA 0.244 4.564 4.320 -0.000 0.000 0.282 187 K C 1.255 177.852 176.600 -0.005 0.000 1.056 187 K CA 0.472 56.749 56.287 -0.016 0.000 1.035 187 K CB 0.908 33.375 32.500 -0.055 0.000 0.921 187 K HN 0.868 nan 8.250 nan 0.000 0.472 188 A N 4.193 126.998 122.820 -0.024 0.000 1.969 188 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 188 A C 0.556 178.133 177.584 -0.011 0.000 1.169 188 A CA 1.268 53.311 52.037 0.010 0.000 0.635 188 A CB -0.679 18.341 19.000 0.032 0.000 0.810 188 A HN 1.167 nan 8.150 nan 0.000 0.445 200 A N 1.180 124.078 122.820 0.130 0.000 2.435 200 A HA 0.967 5.286 4.320 -0.000 0.000 0.304 200 A C -1.024 176.700 177.584 0.234 0.000 1.064 200 A CA -1.044 51.050 52.037 0.096 0.000 0.727 200 A CB 1.370 20.386 19.000 0.027 0.000 1.284 200 A HN 1.220 nan 8.150 nan 0.000 0.415 201 F N -1.037 118.928 119.950 0.026 0.000 2.773 201 F HA 0.754 5.281 4.527 -0.000 0.000 0.314 201 F C -1.058 174.767 175.800 0.042 0.000 1.160 201 F CA -1.309 56.720 58.000 0.049 0.000 0.920 201 F CB 0.454 39.484 39.000 0.051 0.000 1.323 201 F HN 0.579 nan 8.300 nan 0.000 0.457 202 C N 0.343 119.786 119.300 0.237 0.000 2.667 202 C HA 0.901 5.360 4.460 -0.000 0.000 0.323 202 C C -0.563 174.542 174.990 0.191 0.000 1.214 202 C CA -0.415 58.638 59.018 0.058 0.000 1.721 202 C CB 2.005 29.758 27.740 0.021 0.000 2.275 202 C HN 0.912 nan 8.230 nan 0.000 0.491 203 T N 1.318 115.839 114.554 -0.056 0.000 2.893 203 T HA 0.506 4.856 4.350 -0.000 0.000 0.293 203 T C -1.139 173.304 174.700 -0.428 0.000 1.027 203 T CA -0.322 61.732 62.100 -0.076 0.000 0.988 203 T CB 0.776 69.668 68.868 0.040 0.000 1.043 203 T HN 0.675 nan 8.240 nan 0.000 0.461 204 H N 1.091 119.978 119.070 -0.306 0.000 2.589 204 H HA 0.554 5.110 4.556 -0.000 0.000 0.351 204 H C -1.152 173.868 175.328 -0.513 0.000 1.074 204 H CA -0.603 55.193 56.048 -0.420 0.000 1.203 204 H CB 2.003 31.499 29.762 -0.443 0.000 1.558 204 H HN 0.253 nan 8.280 nan 0.000 0.522 205 V N 4.772 124.393 119.914 -0.487 0.000 2.409 205 V HA 0.190 4.310 4.120 -0.000 0.000 0.290 205 V C -0.679 175.128 176.094 -0.477 0.000 1.017 205 V CA -0.707 61.364 62.300 -0.382 0.000 0.841 205 V CB 0.632 32.312 31.823 -0.239 0.000 1.003 205 V HN 0.496 nan 8.190 nan 0.000 0.426 206 F N 6.203 126.091 119.950 -0.103 0.000 2.371 206 F HA 0.416 4.943 4.527 -0.000 0.000 0.363 206 F C -1.396 174.297 175.800 -0.179 0.000 1.122 206 F CA -2.431 55.475 58.000 -0.157 0.000 1.129 206 F CB 1.237 40.094 39.000 -0.239 0.000 1.173 206 F HN 0.338 nan 8.300 nan 0.000 0.489 207 P HA -0.197 nan 4.420 nan 0.000 0.220 207 P C 1.292 178.452 177.300 -0.233 0.000 1.148 207 P CA 1.200 64.249 63.100 -0.085 0.000 0.803 207 P CB 0.104 31.770 31.700 -0.057 0.000 0.782 208 E N -0.171 119.858 120.200 -0.285 0.000 2.516 208 E HA -0.077 4.272 4.350 -0.000 0.000 0.199 208 E C 0.789 177.250 176.600 -0.230 0.000 1.069 208 E CA 1.290 57.384 56.400 -0.510 0.000 0.876 208 E CB -1.166 28.387 29.700 -0.244 0.000 0.843 208 E HN 0.305 nan 8.360 nan 0.000 0.530 209 T N -2.299 112.116 114.554 -0.231 0.000 3.069 209 T HA 0.519 4.868 4.350 -0.000 0.000 0.252 209 T C 0.880 175.681 174.700 0.167 0.000 1.053 209 T CA 0.021 61.952 62.100 -0.282 0.000 0.964 209 T CB 0.258 68.727 68.868 -0.664 0.000 1.005 209 T HN 0.284 nan 8.240 nan 0.000 0.532 210 A N 1.810 124.692 122.820 0.103 0.000 2.466 210 A HA 0.584 4.904 4.320 -0.000 0.000 0.238 210 A C -0.088 177.675 177.584 0.299 0.000 1.074 210 A CA -0.383 51.719 52.037 0.110 0.000 0.774 210 A CB -0.346 18.675 19.000 0.036 0.000 1.015 210 A HN 0.869 nan 8.150 nan 0.000 0.498 211 F N -1.287 118.736 119.950 0.123 0.000 2.773 211 F HA 0.715 5.242 4.527 -0.000 0.000 0.314 211 F C -1.253 174.545 175.800 -0.004 0.000 1.160 211 F CA -1.462 56.597 58.000 0.099 0.000 0.920 211 F CB 0.915 40.028 39.000 0.189 0.000 1.323 211 F HN 0.394 nan 8.300 nan 0.000 0.457 212 I N 2.345 122.997 120.570 0.138 0.000 2.377 212 I HA 0.625 4.795 4.170 -0.000 0.000 0.293 212 I C 0.057 176.383 176.117 0.347 0.000 0.987 212 I CA -1.128 60.141 61.300 -0.051 0.000 1.185 212 I CB 1.724 39.315 38.000 -0.683 0.000 1.341 212 I HN 0.939 nan 8.210 nan 0.000 0.455 213 A N 6.877 129.957 122.820 0.433 0.000 2.366 213 A HA 0.624 4.944 4.320 -0.000 0.000 0.272 213 A C -0.223 177.552 177.584 0.319 0.000 1.135 213 A CA -0.299 52.017 52.037 0.465 0.000 0.804 213 A CB 0.482 19.773 19.000 0.486 0.000 1.064 213 A HN 0.609 nan 8.150 nan 0.000 0.499 214 V N -0.237 119.833 119.914 0.259 0.000 3.102 214 V HA 0.685 4.805 4.120 -0.000 0.000 0.312 214 V C 0.467 176.646 176.094 0.142 0.000 1.135 214 V CA -0.015 62.428 62.300 0.239 0.000 1.022 214 V CB 1.207 33.200 31.823 0.283 0.000 1.056 214 V HN 0.714 nan 8.190 nan 0.000 0.436 215 T N 0.934 115.565 114.554 0.128 0.000 3.051 215 T HA 0.336 4.686 4.350 -0.000 0.000 0.255 215 T C 0.512 175.217 174.700 0.008 0.000 1.085 215 T CA 1.091 63.233 62.100 0.070 0.000 1.109 215 T CB -0.265 68.656 68.868 0.090 0.000 0.921 215 T HN 1.362 nan 8.240 nan 0.000 0.488 216 S N -0.379 115.328 115.700 0.012 0.000 2.552 216 S HA 0.528 4.998 4.470 -0.000 0.000 0.272 216 S C -1.574 173.040 174.600 0.025 0.000 1.150 216 S CA -1.085 57.077 58.200 -0.063 0.000 0.849 216 S CB 0.454 63.641 63.200 -0.021 0.000 1.113 216 S HN 0.048 nan 8.310 nan 0.000 0.458 217 Y N 2.493 122.811 120.300 0.030 0.000 2.717 217 Y HA 0.143 4.692 4.550 -0.000 0.000 0.330 217 Y C 1.934 177.819 175.900 -0.025 0.000 1.217 217 Y CA -0.017 58.092 58.100 0.014 0.000 1.506 217 Y CB 0.283 38.739 38.460 -0.006 0.000 1.268 217 Y HN 0.671 nan 8.280 nan 0.000 0.561 218 Q N 1.278 121.124 119.800 0.078 0.000 2.159 218 Q HA -0.042 4.298 4.340 -0.000 0.000 0.194 218 Q C 0.451 176.191 176.000 -0.433 0.000 0.968 218 Q CA 0.499 56.179 55.803 -0.206 0.000 0.837 218 Q CB -0.289 28.171 28.738 -0.463 0.000 0.920 218 Q HN 0.558 nan 8.270 nan 0.000 0.485 219 N N 2.149 120.397 118.700 -0.754 0.000 2.405 219 N HA -0.070 4.670 4.740 -0.000 0.000 0.260 219 N C 1.031 176.407 175.510 -0.223 0.000 1.152 219 N CA 0.213 52.931 53.050 -0.553 0.000 0.948 219 N CB 0.393 38.547 38.487 -0.555 0.000 1.111 219 N HN 0.309 nan 8.380 nan 0.000 0.485 220 H N 3.626 122.658 119.070 -0.064 0.000 2.489 220 H HA -0.073 4.482 4.556 -0.000 0.000 0.295 220 H C 0.553 175.820 175.328 -0.101 0.000 1.082 220 H CA 1.163 57.179 56.048 -0.052 0.000 1.295 220 H CB 0.353 30.111 29.762 -0.006 0.000 1.380 220 H HN 0.493 nan 8.280 nan 0.000 0.548 221 K N 0.167 120.087 120.400 -0.800 0.000 2.097 221 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 221 K C 2.265 178.611 176.600 -0.423 0.000 1.049 221 K CA 0.992 56.928 56.287 -0.585 0.000 0.933 221 K CB 0.170 32.391 32.500 -0.465 0.000 0.717 221 K HN 0.206 nan 8.250 nan 0.000 0.442 222 I N 1.297 121.606 120.570 -0.435 0.000 2.179 222 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 222 I C 2.118 177.856 176.117 -0.632 0.000 1.088 222 I CA 1.643 62.606 61.300 -0.562 0.000 1.357 222 I CB -1.492 36.163 38.000 -0.575 0.000 1.051 222 I HN 0.188 nan 8.210 nan 0.000 0.409 223 T N 0.439 114.677 114.554 -0.527 0.000 2.699 223 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 223 T C 1.842 176.438 174.700 -0.174 0.000 1.036 223 T CA 1.801 63.739 62.100 -0.271 0.000 1.147 223 T CB -0.258 68.610 68.868 -0.001 0.000 0.862 223 T HN 0.210 nan 8.240 nan 0.000 0.446 224 Q N 0.879 120.580 119.800 -0.163 0.000 2.020 224 Q HA 0.030 4.370 4.340 -0.000 0.000 0.202 224 Q C 2.198 178.100 176.000 -0.164 0.000 0.982 224 Q CA 1.445 57.179 55.803 -0.115 0.000 0.838 224 Q CB -0.857 27.831 28.738 -0.083 0.000 0.899 224 Q HN 0.521 nan 8.270 nan 0.000 0.423 225 L N 0.385 121.438 121.223 -0.284 0.000 2.021 225 L HA -0.288 4.051 4.340 -0.000 0.000 0.215 225 L C 2.417 179.194 176.870 -0.154 0.000 1.074 225 L CA 1.981 56.618 54.840 -0.337 0.000 0.760 225 L CB -0.587 40.987 42.059 -0.809 0.000 0.889 225 L HN 0.263 nan 8.230 nan 0.000 0.433 226 K N 0.847 121.137 120.400 -0.183 0.000 2.057 226 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 226 K C 1.792 178.269 176.600 -0.204 0.000 1.049 226 K CA 1.682 57.802 56.287 -0.279 0.000 0.931 226 K CB -0.422 31.875 32.500 -0.339 0.000 0.714 226 K HN 0.251 nan 8.250 nan 0.000 0.440 227 I N 0.885 121.393 120.570 -0.104 0.000 2.163 227 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 227 I C 1.986 178.103 176.117 0.002 0.000 1.085 227 I CA 1.736 63.020 61.300 -0.026 0.000 1.347 227 I CB -0.364 37.631 38.000 -0.009 0.000 1.044 227 I HN 0.337 nan 8.210 nan 0.000 0.408 228 E N 0.470 120.663 120.200 -0.012 0.000 2.338 228 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 228 E C 0.873 177.507 176.600 0.057 0.000 1.007 228 E CA 0.807 57.212 56.400 0.008 0.000 0.849 228 E CB -0.064 29.626 29.700 -0.017 0.000 0.774 228 E HN 0.539 nan 8.360 nan 0.000 0.506 229 N N 0.114 118.885 118.700 0.119 0.000 2.177 229 N HA 0.023 4.763 4.740 -0.000 0.000 0.218 229 N C -0.880 174.835 175.510 0.343 0.000 1.182 229 N CA -0.188 53.002 53.050 0.234 0.000 0.882 229 N CB 0.545 39.246 38.487 0.357 0.000 1.052 229 N HN 0.115 nan 8.380 nan 0.000 0.519 230 N N -0.047 118.808 118.700 0.258 0.000 2.483 230 N HA 0.327 5.066 4.740 -0.000 0.000 0.267 230 N C -1.802 173.851 175.510 0.240 0.000 0.998 230 N CA -1.429 51.795 53.050 0.291 0.000 0.918 230 N CB 1.933 40.584 38.487 0.273 0.000 1.215 230 N HN -0.228 nan 8.380 nan 0.000 0.500 231 P HA -0.001 nan 4.420 nan 0.000 0.213 231 P C -0.526 176.962 177.300 0.314 0.000 1.170 231 P CA 1.255 64.451 63.100 0.159 0.000 0.902 231 P CB -0.004 31.771 31.700 0.125 0.000 0.789 232 F N 0.000 119.976 119.950 0.043 0.000 2.286 232 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 232 F CA 0.000 58.018 58.000 0.031 0.000 1.383 232 F CB 0.000 39.011 39.000 0.019 0.000 1.145 232 F HN 0.000 nan 8.300 nan 0.000 0.574