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 2whs_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSVIAKQMTY KVYMSGTVNG HYFEVEGDGK GKPYEGEQTV KLTVTKGGPL DATA SEQUENCE PFAWDILSPQ LXXXSIPFTK YPEDIPDYFK QSFPEGYTWE RSMNFEDGAV DATA SEQUENCE CTVSNDSSIQ GNCFIYNVKI SGENFPPNGP VMQKKTQGWE PSTERLFARD DATA SEQUENCE GMLIGNDYMA LKLEGGGHYL CEFKSTYKAK KPVRMPGRHE IDRKLDVTSH DATA SEQUENCE NRDYTSVEQC EIAIARHSL 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.189 176.094 0.158 0.000 1.182 1 V CA 0.000 62.415 62.300 0.191 0.000 1.235 1 V CB 0.000 31.955 31.823 0.221 0.000 1.184 2 S N -0.894 114.879 115.700 0.122 0.000 2.858 2 S HA -0.314 4.151 4.470 -0.008 0.000 0.251 2 S C 1.060 175.693 174.600 0.056 0.000 1.305 2 S CA 1.120 59.360 58.200 0.067 0.000 2.860 2 S CB -1.392 61.842 63.200 0.055 0.000 0.782 2 S HN 0.911 nan 8.310 nan 0.000 0.478 3 V N 2.671 122.624 119.914 0.065 0.000 2.970 3 V HA 0.336 4.452 4.120 -0.008 0.000 0.260 3 V C 1.070 177.154 176.094 -0.017 0.000 1.100 3 V CA 1.708 64.027 62.300 0.032 0.000 1.122 3 V CB -0.686 31.181 31.823 0.072 0.000 0.721 3 V HN 0.574 nan 8.190 nan 0.000 0.483 4 I N 0.764 121.362 120.570 0.048 0.000 2.328 4 I HA 0.504 4.669 4.170 -0.008 0.000 0.287 4 I C 0.428 176.649 176.117 0.174 0.000 1.012 4 I CA -0.195 61.126 61.300 0.035 0.000 1.195 4 I CB 1.236 39.260 38.000 0.040 0.000 1.350 4 I HN 0.087 nan 8.210 nan 0.000 0.464 5 A N 6.064 128.935 122.820 0.086 0.000 2.272 5 A HA 0.382 4.698 4.320 -0.008 0.000 0.275 5 A C 1.092 178.830 177.584 0.257 0.000 1.096 5 A CA -0.378 51.737 52.037 0.131 0.000 0.822 5 A CB 0.525 19.548 19.000 0.039 0.000 1.088 5 A HN 0.793 nan 8.150 nan 0.000 0.495 6 K N -0.909 119.614 120.400 0.204 0.000 2.211 6 K HA -0.093 4.223 4.320 -0.008 0.000 0.203 6 K C 0.479 177.206 176.600 0.211 0.000 1.050 6 K CA 1.385 57.822 56.287 0.249 0.000 0.945 6 K CB 0.056 32.626 32.500 0.117 0.000 0.732 6 K HN 0.657 nan 8.250 nan 0.000 0.451 7 Q N 0.456 120.347 119.800 0.151 0.000 2.310 7 Q HA 0.284 4.619 4.340 -0.008 0.000 0.270 7 Q C -1.392 174.690 176.000 0.136 0.000 1.025 7 Q CA -0.327 55.569 55.803 0.156 0.000 0.772 7 Q CB 1.131 29.938 28.738 0.115 0.000 1.253 7 Q HN -0.114 nan 8.270 nan 0.000 0.450 8 M N 1.926 121.662 119.600 0.227 0.000 2.591 8 M HA 0.512 4.987 4.480 -0.008 0.000 0.306 8 M C -0.250 176.276 176.300 0.376 0.000 1.190 8 M CA -0.625 54.805 55.300 0.217 0.000 0.889 8 M CB 1.847 34.551 32.600 0.173 0.000 1.728 8 M HN 0.827 nan 8.290 nan 0.000 0.458 9 T N -0.924 113.786 114.554 0.261 0.000 2.919 9 T HA 0.898 5.243 4.350 -0.008 0.000 0.282 9 T C -0.927 174.040 174.700 0.446 0.000 1.020 9 T CA -0.508 61.749 62.100 0.262 0.000 0.994 9 T CB 1.915 70.829 68.868 0.076 0.000 1.180 9 T HN 0.685 nan 8.240 nan 0.000 0.566 10 Y N -1.862 118.542 120.300 0.174 0.000 2.624 10 Y HA 0.802 5.348 4.550 -0.008 0.000 0.334 10 Y C -1.327 174.584 175.900 0.018 0.000 1.155 10 Y CA -1.505 56.669 58.100 0.123 0.000 1.046 10 Y CB 1.375 39.995 38.460 0.268 0.000 1.316 10 Y HN 0.800 nan 8.280 nan 0.000 0.457 11 K N 2.067 122.550 120.400 0.139 0.000 2.323 11 K HA 0.685 5.000 4.320 -0.008 0.000 0.259 11 K C -2.216 174.407 176.600 0.038 0.000 0.947 11 K CA -0.866 55.402 56.287 -0.031 0.000 0.819 11 K CB 1.886 34.310 32.500 -0.127 0.000 1.109 11 K HN 0.834 nan 8.250 nan 0.000 0.429 12 V N 6.401 126.344 119.914 0.049 0.000 2.495 12 V HA 0.544 4.659 4.120 -0.008 0.000 0.298 12 V C -1.675 174.352 176.094 -0.112 0.000 1.031 12 V CA -0.545 61.851 62.300 0.160 0.000 0.871 12 V CB 0.844 32.935 31.823 0.445 0.000 0.988 12 V HN 0.769 nan 8.190 nan 0.000 0.432 13 Y N 6.919 127.334 120.300 0.191 0.000 2.331 13 Y HA 0.615 5.161 4.550 -0.007 0.000 0.338 13 Y C 0.249 176.211 175.900 0.104 0.000 0.976 13 Y CA -0.493 57.684 58.100 0.129 0.000 1.137 13 Y CB 1.866 40.379 38.460 0.087 0.000 1.172 13 Y HN 0.656 nan 8.280 nan 0.000 0.478 14 M N 4.156 123.893 119.600 0.229 0.000 2.393 14 M HA 0.718 5.193 4.480 -0.008 0.000 0.316 14 M C -1.249 175.043 176.300 -0.014 0.000 1.087 14 M CA -0.325 55.050 55.300 0.124 0.000 0.937 14 M CB 1.558 34.259 32.600 0.169 0.000 1.668 14 M HN 0.662 nan 8.290 nan 0.000 0.438 15 S N 2.762 118.372 115.700 -0.151 0.000 2.564 15 S HA 1.047 5.513 4.470 -0.008 0.000 0.274 15 S C -0.618 173.656 174.600 -0.544 0.000 1.124 15 S CA -0.127 57.817 58.200 -0.427 0.000 0.869 15 S CB 2.053 65.142 63.200 -0.185 0.000 1.105 15 S HN 1.244 nan 8.310 nan 0.000 0.472 16 G N 0.320 108.515 108.800 -1.010 0.000 2.348 16 G HA2 0.554 4.509 3.960 -0.008 0.000 0.296 16 G HA3 0.554 4.509 3.960 -0.008 0.000 0.296 16 G C -1.644 173.026 174.900 -0.383 0.000 1.258 16 G CA -0.467 44.338 45.100 -0.492 0.000 0.868 16 G HN 0.951 nan 8.290 nan 0.000 0.488 17 T N 0.074 114.644 114.554 0.026 0.000 2.879 17 T HA 0.600 4.945 4.350 -0.008 0.000 0.290 17 T C -0.987 173.826 174.700 0.189 0.000 0.993 17 T CA -0.321 61.896 62.100 0.196 0.000 0.975 17 T CB 1.830 70.808 68.868 0.182 0.000 0.981 17 T HN 0.671 nan 8.240 nan 0.000 0.439 18 V N 4.102 124.119 119.914 0.171 0.000 2.444 18 V HA 0.397 4.513 4.120 -0.008 0.000 0.294 18 V C 0.199 176.317 176.094 0.040 0.000 1.022 18 V CA -0.959 61.285 62.300 -0.094 0.000 0.850 18 V CB 1.196 32.476 31.823 -0.904 0.000 0.992 18 V HN 0.996 nan 8.190 nan 0.000 0.426 19 N N 4.144 122.910 118.700 0.110 0.000 2.714 19 N HA -0.211 4.525 4.740 -0.008 0.000 0.252 19 N C 1.197 176.796 175.510 0.149 0.000 1.014 19 N CA 1.741 54.872 53.050 0.135 0.000 0.735 19 N CB -0.963 37.608 38.487 0.141 0.000 0.924 19 N HN 1.461 nan 8.380 nan 0.000 0.540 20 G N -1.439 107.449 108.800 0.147 0.000 2.212 20 G HA2 -0.384 3.571 3.960 -0.008 0.000 0.266 20 G HA3 -0.384 3.571 3.960 -0.008 0.000 0.266 20 G C -0.054 174.976 174.900 0.216 0.000 0.978 20 G CA 0.754 45.946 45.100 0.153 0.000 0.632 20 G HN 0.880 nan 8.290 nan 0.000 0.537 21 H N -0.378 118.813 119.070 0.201 0.000 2.652 21 H HA 0.563 5.115 4.556 -0.007 0.000 0.298 21 H C -0.089 175.477 175.328 0.397 0.000 1.076 21 H CA -0.837 55.380 56.048 0.281 0.000 1.360 21 H CB 0.155 30.105 29.762 0.312 0.000 1.421 21 H HN 0.265 nan 8.280 nan 0.000 0.464 22 Y N 7.138 127.353 120.300 -0.142 0.000 2.319 22 Y HA 0.314 4.860 4.550 -0.007 0.000 0.328 22 Y C -1.208 174.748 175.900 0.093 0.000 1.133 22 Y CA -0.461 57.623 58.100 -0.026 0.000 1.265 22 Y CB 0.156 38.562 38.460 -0.090 0.000 1.218 22 Y HN 0.608 nan 8.280 nan 0.000 0.508 23 F N 1.792 121.306 119.950 -0.726 0.000 2.686 23 F HA 0.719 5.242 4.527 -0.006 0.000 0.311 23 F C -1.788 173.685 175.800 -0.546 0.000 1.128 23 F CA -1.218 56.537 58.000 -0.408 0.000 0.946 23 F CB 1.465 40.501 39.000 0.061 0.000 1.336 23 F HN 0.394 nan 8.300 nan 0.000 0.457 24 E N 1.178 121.277 120.200 -0.168 0.000 2.317 24 E HA 0.708 5.053 4.350 -0.008 0.000 0.270 24 E C -1.679 175.052 176.600 0.217 0.000 0.885 24 E CA -1.241 55.103 56.400 -0.093 0.000 0.760 24 E CB 3.259 32.948 29.700 -0.019 0.000 1.227 24 E HN 0.526 nan 8.360 nan 0.000 0.434 25 V N 1.695 121.751 119.914 0.236 0.000 2.735 25 V HA 0.377 4.493 4.120 -0.008 0.000 0.310 25 V C -0.644 175.595 176.094 0.242 0.000 1.061 25 V CA -0.692 61.789 62.300 0.302 0.000 0.913 25 V CB 2.079 34.138 31.823 0.393 0.000 1.005 25 V HN 0.661 nan 8.190 nan 0.000 0.428 26 E N 1.581 121.905 120.200 0.206 0.000 2.248 26 E HA 0.737 5.082 4.350 -0.008 0.000 0.267 26 E C -0.615 176.033 176.600 0.080 0.000 0.877 26 E CA -0.509 55.958 56.400 0.111 0.000 0.759 26 E CB 2.290 32.058 29.700 0.114 0.000 1.182 26 E HN 0.891 nan 8.360 nan 0.000 0.418 27 G N 2.580 111.386 108.800 0.010 0.000 2.612 27 G HA2 0.386 4.341 3.960 -0.008 0.000 0.298 27 G HA3 0.386 4.341 3.960 -0.008 0.000 0.298 27 G C -1.369 173.476 174.900 -0.091 0.000 1.336 27 G CA -0.551 44.556 45.100 0.013 0.000 0.953 27 G HN 0.473 nan 8.290 nan 0.000 0.482 28 D N 0.203 120.523 120.400 -0.133 0.000 2.408 28 D HA 0.568 5.204 4.640 -0.008 0.000 0.243 28 D C 0.211 176.293 176.300 -0.363 0.000 1.075 28 D CA 0.014 53.883 54.000 -0.217 0.000 0.832 28 D CB 2.059 42.779 40.800 -0.132 0.000 1.162 28 D HN 0.597 nan 8.370 nan 0.000 0.515 29 G N 0.976 109.341 108.800 -0.724 0.000 2.685 29 G HA2 0.780 4.735 3.960 -0.008 0.000 0.298 29 G HA3 0.780 4.735 3.960 -0.008 0.000 0.298 29 G C -0.947 173.608 174.900 -0.575 0.000 1.277 29 G CA -0.778 43.730 45.100 -0.987 0.000 0.986 29 G HN 0.434 nan 8.290 nan 0.000 0.487 30 K N -1.382 118.818 120.400 -0.334 0.000 2.597 30 K HA 0.788 5.103 4.320 -0.008 0.000 0.282 30 K C -0.602 175.983 176.600 -0.025 0.000 0.975 30 K CA -0.701 55.559 56.287 -0.046 0.000 0.867 30 K CB 1.796 34.287 32.500 -0.015 0.000 1.465 30 K HN 1.559 nan 8.250 nan 0.000 0.417 31 G N 0.908 109.842 108.800 0.222 0.000 2.342 31 G HA2 0.322 4.277 3.960 -0.008 0.000 0.297 31 G HA3 0.322 4.277 3.960 -0.008 0.000 0.297 31 G C -1.899 173.317 174.900 0.526 0.000 1.313 31 G CA -1.047 44.232 45.100 0.298 0.000 0.830 31 G HN 0.369 nan 8.290 nan 0.000 0.506 32 K N 1.378 122.060 120.400 0.470 0.000 2.530 32 K HA 0.322 4.637 4.320 -0.008 0.000 0.230 32 K C -1.994 174.781 176.600 0.291 0.000 1.002 32 K CA -1.683 54.805 56.287 0.334 0.000 1.014 32 K CB 2.812 35.449 32.500 0.229 0.000 1.286 32 K HN 0.061 nan 8.250 nan 0.000 0.480 33 P HA -0.165 nan 4.420 nan 0.000 0.218 33 P C 0.331 177.486 177.300 -0.242 0.000 1.148 33 P CA 1.262 64.212 63.100 -0.251 0.000 0.822 33 P CB 0.087 31.410 31.700 -0.628 0.000 0.784 34 Y N -0.750 119.593 120.300 0.071 0.000 2.490 34 Y HA 0.078 4.624 4.550 -0.007 0.000 0.281 34 Y C 1.852 177.802 175.900 0.084 0.000 1.174 34 Y CA 0.531 58.676 58.100 0.076 0.000 1.295 34 Y CB -0.440 38.054 38.460 0.057 0.000 1.062 34 Y HN 0.078 nan 8.280 nan 0.000 0.522 35 E N -1.105 119.213 120.200 0.198 0.000 2.489 35 E HA 0.200 4.545 4.350 -0.008 0.000 0.204 35 E C 1.474 178.146 176.600 0.121 0.000 1.006 35 E CA 0.414 56.904 56.400 0.150 0.000 0.936 35 E CB 0.596 30.382 29.700 0.142 0.000 1.002 35 E HN 0.395 nan 8.360 nan 0.000 0.488 36 G N 2.194 111.075 108.800 0.135 0.000 2.143 36 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.248 36 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.248 36 G C -0.124 174.854 174.900 0.129 0.000 0.991 36 G CA 0.387 45.559 45.100 0.119 0.000 0.689 36 G HN 0.256 nan 8.290 nan 0.000 0.522 37 E N -0.256 120.042 120.200 0.164 0.000 2.191 37 E HA 0.708 5.053 4.350 -0.008 0.000 0.274 37 E C 0.041 176.717 176.600 0.127 0.000 0.948 37 E CA -0.435 56.038 56.400 0.122 0.000 0.802 37 E CB 1.370 31.134 29.700 0.107 0.000 1.137 37 E HN 0.310 nan 8.360 nan 0.000 0.397 38 Q N 1.243 121.061 119.800 0.030 0.000 2.353 38 Q HA 0.404 4.739 4.340 -0.008 0.000 0.275 38 Q C -1.713 174.263 176.000 -0.041 0.000 1.029 38 Q CA -0.531 55.214 55.803 -0.096 0.000 0.848 38 Q CB 2.543 31.186 28.738 -0.159 0.000 1.390 38 Q HN 0.527 nan 8.270 nan 0.000 0.401 39 T N 0.883 115.399 114.554 -0.064 0.000 2.909 39 T HA 0.721 5.067 4.350 -0.008 0.000 0.299 39 T C -2.008 172.638 174.700 -0.090 0.000 1.073 39 T CA -0.472 61.606 62.100 -0.037 0.000 0.999 39 T CB 1.752 70.601 68.868 -0.031 0.000 1.098 39 T HN 0.342 nan 8.240 nan 0.000 0.477 40 V N 4.152 124.040 119.914 -0.043 0.000 2.888 40 V HA 0.704 4.820 4.120 -0.008 0.000 0.309 40 V C -1.590 174.485 176.094 -0.032 0.000 1.114 40 V CA -0.779 61.459 62.300 -0.103 0.000 0.940 40 V CB 2.204 34.027 31.823 0.000 0.000 1.021 40 V HN 0.963 nan 8.190 nan 0.000 0.426 41 K N 6.487 126.849 120.400 -0.063 0.000 2.244 41 K HA 0.692 5.007 4.320 -0.008 0.000 0.260 41 K C -1.555 175.048 176.600 0.005 0.000 0.951 41 K CA -0.726 55.542 56.287 -0.032 0.000 0.826 41 K CB 1.776 34.243 32.500 -0.054 0.000 1.108 41 K HN 0.334 nan 8.250 nan 0.000 0.433 42 L N 1.843 123.085 121.223 0.032 0.000 2.342 42 L HA 0.532 4.867 4.340 -0.008 0.000 0.271 42 L C -0.091 176.815 176.870 0.060 0.000 1.008 42 L CA -0.519 54.387 54.840 0.110 0.000 0.818 42 L CB 1.759 43.990 42.059 0.287 0.000 1.296 42 L HN 0.641 nan 8.230 nan 0.000 0.427 43 T N 1.184 115.808 114.554 0.117 0.000 2.879 43 T HA 0.432 4.778 4.350 -0.008 0.000 0.290 43 T C -0.244 174.566 174.700 0.182 0.000 0.993 43 T CA -0.425 61.735 62.100 0.100 0.000 0.975 43 T CB 2.096 71.009 68.868 0.076 0.000 0.981 43 T HN 0.187 nan 8.240 nan 0.000 0.439 44 V N 4.480 124.505 119.914 0.185 0.000 2.403 44 V HA 0.123 4.238 4.120 -0.008 0.000 0.265 44 V C 1.805 178.005 176.094 0.176 0.000 1.034 44 V CA 0.417 62.856 62.300 0.232 0.000 1.036 44 V CB 0.139 32.094 31.823 0.221 0.000 1.032 44 V HN 1.177 nan 8.190 nan 0.000 0.478 45 T N 1.521 116.186 114.554 0.185 0.000 3.051 45 T HA 0.173 4.518 4.350 -0.008 0.000 0.255 45 T C 0.539 175.326 174.700 0.144 0.000 1.085 45 T CA 0.142 62.332 62.100 0.149 0.000 1.109 45 T CB 0.368 69.328 68.868 0.152 0.000 0.921 45 T HN 0.483 nan 8.240 nan 0.000 0.488 46 K N -0.410 120.089 120.400 0.165 0.000 2.523 46 K HA 0.495 4.811 4.320 -0.008 0.000 0.257 46 K C 0.240 176.964 176.600 0.206 0.000 0.932 46 K CA -0.133 56.254 56.287 0.167 0.000 0.812 46 K CB 1.400 34.006 32.500 0.176 0.000 1.326 46 K HN 0.198 nan 8.250 nan 0.000 0.433 47 G N 1.373 110.302 108.800 0.215 0.000 2.143 47 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.248 47 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.248 47 G C 0.178 175.311 174.900 0.387 0.000 0.991 47 G CA 0.027 45.307 45.100 0.300 0.000 0.689 47 G HN 0.859 nan 8.290 nan 0.000 0.522 48 G N -0.106 108.827 108.800 0.221 0.000 2.462 48 G HA2 0.761 4.717 3.960 -0.008 0.000 0.319 48 G HA3 0.761 4.717 3.960 -0.008 0.000 0.319 48 G C -1.344 173.607 174.900 0.085 0.000 1.171 48 G CA -0.665 44.511 45.100 0.126 0.000 0.920 48 G HN 0.290 nan 8.290 nan 0.000 0.499 49 P HA 0.188 nan 4.420 nan 0.000 0.271 49 P C -0.123 177.080 177.300 -0.161 0.000 1.218 49 P CA -0.259 62.815 63.100 -0.042 0.000 0.780 49 P CB 0.951 32.623 31.700 -0.046 0.000 0.901 50 L N 4.485 125.531 121.223 -0.296 0.000 2.453 50 L HA 0.130 4.466 4.340 -0.008 0.000 0.272 50 L C -1.023 175.464 176.870 -0.639 0.000 1.182 50 L CA -1.358 53.079 54.840 -0.671 0.000 0.858 50 L CB 0.130 41.482 42.059 -1.179 0.000 1.120 50 L HN 0.327 nan 8.230 nan 0.000 0.474 51 P HA 0.028 nan 4.420 nan 0.000 0.255 51 P C -0.600 176.568 177.300 -0.220 0.000 1.301 51 P CA 0.323 63.215 63.100 -0.346 0.000 0.817 51 P CB -0.191 31.349 31.700 -0.268 0.000 1.259 52 F N -1.965 117.795 119.950 -0.317 0.000 2.611 52 F HA 0.818 5.341 4.527 -0.006 0.000 0.324 52 F C -0.314 175.272 175.800 -0.356 0.000 1.061 52 F CA -2.379 55.409 58.000 -0.353 0.000 0.954 52 F CB 0.383 39.132 39.000 -0.418 0.000 1.301 52 F HN -0.219 nan 8.300 nan 0.000 0.482 53 A N 2.933 125.661 122.820 -0.154 0.000 2.545 53 A HA -0.022 4.294 4.320 -0.008 0.000 0.253 53 A C 0.909 178.408 177.584 -0.143 0.000 1.074 53 A CA -0.151 51.749 52.037 -0.229 0.000 0.760 53 A CB -0.513 18.349 19.000 -0.230 0.000 1.005 53 A HN 1.079 nan 8.150 nan 0.000 0.506 54 W N 2.836 123.881 121.300 -0.424 0.000 2.325 54 W HA -0.212 4.444 4.660 -0.006 0.000 0.299 54 W C 0.439 176.963 176.519 0.008 0.000 1.215 54 W CA 2.218 59.420 57.345 -0.238 0.000 1.244 54 W CB -0.103 29.197 29.460 -0.267 0.000 1.140 54 W HN 0.835 nan 8.180 nan 0.000 0.523 55 D N 0.990 121.408 120.400 0.030 0.000 2.221 55 D HA -0.217 4.418 4.640 -0.008 0.000 0.204 55 D C 1.994 178.487 176.300 0.322 0.000 0.982 55 D CA 2.091 56.179 54.000 0.148 0.000 0.857 55 D CB -0.629 40.102 40.800 -0.115 0.000 0.934 55 D HN 0.511 nan 8.370 nan 0.000 0.475 56 I N -2.201 118.475 120.570 0.176 0.000 2.614 56 I HA -0.133 4.033 4.170 -0.008 0.000 0.258 56 I C 1.963 178.206 176.117 0.209 0.000 1.189 56 I CA 0.865 62.373 61.300 0.347 0.000 1.462 56 I CB -0.302 37.795 38.000 0.162 0.000 1.092 56 I HN -0.094 nan 8.210 nan 0.000 0.442 57 L N 1.214 122.395 121.223 -0.069 0.000 2.249 57 L HA -0.027 4.308 4.340 -0.008 0.000 0.207 57 L C 2.957 179.751 176.870 -0.127 0.000 1.090 57 L CA 1.052 55.766 54.840 -0.210 0.000 0.802 57 L CB -0.568 41.090 42.059 -0.669 0.000 0.947 57 L HN 0.417 nan 8.230 nan 0.000 0.453 58 S N 0.723 116.380 115.700 -0.072 0.000 2.374 58 S HA -0.091 4.374 4.470 -0.008 0.000 0.227 58 S C -0.702 173.988 174.600 0.149 0.000 1.037 58 S CA 0.977 59.270 58.200 0.156 0.000 1.024 58 S CB -1.870 61.577 63.200 0.412 0.000 0.861 58 S HN 0.258 nan 8.310 nan 0.000 0.456 59 P HA 0.132 nan 4.420 nan 0.000 0.245 59 P C 0.587 177.922 177.300 0.058 0.000 1.212 59 P CA 0.506 63.613 63.100 0.010 0.000 0.774 59 P CB -0.053 31.597 31.700 -0.084 0.000 0.999 60 Q N -1.126 118.749 119.800 0.125 0.000 2.282 60 Q HA 0.235 4.571 4.340 -0.008 0.000 0.206 60 Q C 0.756 176.883 176.000 0.212 0.000 0.878 60 Q CA 0.128 56.076 55.803 0.242 0.000 0.944 60 Q CB 0.340 29.215 28.738 0.228 0.000 1.100 60 Q HN 0.341 nan 8.270 nan 0.000 0.509 66 I N 1.364 121.762 120.570 -0.287 0.000 2.493 66 I HA 0.044 4.210 4.170 -0.008 0.000 0.254 66 I C -1.065 174.863 176.117 -0.316 0.000 1.160 66 I CA 0.488 61.504 61.300 -0.473 0.000 1.445 66 I CB -2.396 34.923 38.000 -1.134 0.000 1.086 66 I HN 0.356 nan 8.210 nan 0.000 0.433 67 P HA -0.134 nan 4.420 nan 0.000 0.228 67 P C 0.996 178.107 177.300 -0.317 0.000 1.151 67 P CA 1.073 64.035 63.100 -0.230 0.000 0.770 67 P CB -0.273 31.073 31.700 -0.591 0.000 0.786 68 F N -0.785 119.065 119.950 -0.167 0.000 2.843 68 F HA 0.124 4.646 4.527 -0.008 0.000 0.290 68 F C 0.695 176.459 175.800 -0.059 0.000 1.221 68 F CA 0.240 58.194 58.000 -0.076 0.000 1.413 68 F CB -0.998 37.992 39.000 -0.017 0.000 1.019 68 F HN -0.286 nan 8.300 nan 0.000 0.512 69 T N 0.532 115.123 114.554 0.063 0.000 2.767 69 T HA 0.131 4.476 4.350 -0.008 0.000 0.284 69 T C 0.073 174.849 174.700 0.127 0.000 0.973 69 T CA -0.838 61.305 62.100 0.072 0.000 0.996 69 T CB 1.169 70.093 68.868 0.092 0.000 0.927 69 T HN 0.088 nan 8.240 nan 0.000 0.456 70 K N 3.636 124.067 120.400 0.050 0.000 2.382 70 K HA 0.114 4.429 4.320 -0.008 0.000 0.286 70 K C -1.147 175.446 176.600 -0.013 0.000 1.062 70 K CA -0.040 56.284 56.287 0.062 0.000 1.000 70 K CB 0.110 32.633 32.500 0.038 0.000 0.954 70 K HN 0.531 nan 8.250 nan 0.000 0.470 71 Y N 5.435 125.740 120.300 0.008 0.000 2.330 71 Y HA 0.261 4.806 4.550 -0.008 0.000 0.336 71 Y C -1.563 174.335 175.900 -0.003 0.000 1.036 71 Y CA -2.098 55.990 58.100 -0.020 0.000 1.125 71 Y CB 0.998 39.438 38.460 -0.034 0.000 1.194 71 Y HN 0.626 nan 8.280 nan 0.000 0.469 72 P HA 0.096 nan 4.420 nan 0.000 0.272 72 P C -0.058 177.293 177.300 0.085 0.000 1.230 72 P CA -0.161 62.971 63.100 0.053 0.000 0.788 72 P CB 1.150 32.848 31.700 -0.004 0.000 0.949 73 E N 0.360 120.605 120.200 0.074 0.000 2.171 73 E HA -0.215 4.131 4.350 -0.008 0.000 0.197 73 E C 1.140 177.775 176.600 0.058 0.000 0.997 73 E CA 1.598 58.038 56.400 0.067 0.000 0.810 73 E CB -0.097 29.635 29.700 0.053 0.000 0.738 73 E HN 0.591 nan 8.360 nan 0.000 0.467 74 D N -0.012 120.426 120.400 0.063 0.000 2.340 74 D HA -0.043 4.592 4.640 -0.008 0.000 0.220 74 D C 0.397 176.730 176.300 0.055 0.000 1.039 74 D CA 0.203 54.250 54.000 0.079 0.000 0.866 74 D CB 0.053 40.934 40.800 0.135 0.000 0.913 74 D HN 0.146 nan 8.370 nan 0.000 0.523 75 I N 1.385 121.959 120.570 0.007 0.000 2.355 75 I HA 0.263 4.428 4.170 -0.008 0.000 0.288 75 I C -2.402 173.704 176.117 -0.018 0.000 0.999 75 I CA -2.411 58.866 61.300 -0.038 0.000 1.163 75 I CB 1.762 39.664 38.000 -0.163 0.000 1.316 75 I HN -0.400 nan 8.210 nan 0.000 0.454 76 P HA -0.077 nan 4.420 nan 0.000 0.262 76 P C -0.640 176.461 177.300 -0.332 0.000 1.182 76 P CA 0.087 63.110 63.100 -0.127 0.000 0.761 76 P CB 0.439 32.092 31.700 -0.078 0.000 0.795 77 D N 2.621 122.761 120.400 -0.434 0.000 2.479 77 D HA 0.016 4.652 4.640 -0.008 0.000 0.218 77 D C 0.770 176.777 176.300 -0.488 0.000 1.131 77 D CA -0.411 53.098 54.000 -0.819 0.000 0.916 77 D CB -0.122 40.319 40.800 -0.598 0.000 1.022 77 D HN 0.321 nan 8.370 nan 0.000 0.515 78 Y N 3.813 123.688 120.300 -0.710 0.000 2.151 78 Y HA -0.297 4.248 4.550 -0.009 0.000 0.284 78 Y C 1.170 176.683 175.900 -0.645 0.000 1.166 78 Y CA 1.884 59.569 58.100 -0.693 0.000 1.163 78 Y CB -0.155 37.720 38.460 -0.976 0.000 0.974 78 Y HN 0.340 nan 8.280 nan 0.000 0.511 79 F N -0.044 119.803 119.950 -0.171 0.000 2.128 79 F HA -0.084 4.437 4.527 -0.009 0.000 0.295 79 F C 2.337 178.163 175.800 0.043 0.000 1.100 79 F CA 1.494 59.384 58.000 -0.183 0.000 1.260 79 F CB -0.843 38.005 39.000 -0.252 0.000 1.009 79 F HN -0.185 nan 8.300 nan 0.000 0.476 80 K N 0.271 120.765 120.400 0.157 0.000 2.026 80 K HA -0.213 4.102 4.320 -0.008 0.000 0.208 80 K C 2.057 178.773 176.600 0.194 0.000 1.048 80 K CA 1.607 58.021 56.287 0.211 0.000 0.929 80 K CB -0.454 32.063 32.500 0.027 0.000 0.713 80 K HN 0.376 nan 8.250 nan 0.000 0.439 81 Q N 0.372 120.167 119.800 -0.007 0.000 2.197 81 Q HA -0.163 4.173 4.340 -0.008 0.000 0.207 81 Q C 2.131 178.089 176.000 -0.070 0.000 0.984 81 Q CA 1.841 57.612 55.803 -0.053 0.000 0.869 81 Q CB -0.165 28.477 28.738 -0.159 0.000 0.906 81 Q HN 0.372 nan 8.270 nan 0.000 0.426 82 S N -0.430 115.178 115.700 -0.154 0.000 2.474 82 S HA -0.069 4.396 4.470 -0.008 0.000 0.235 82 S C 0.485 174.931 174.600 -0.258 0.000 0.997 82 S CA 0.080 58.118 58.200 -0.271 0.000 0.949 82 S CB -0.232 62.757 63.200 -0.353 0.000 0.766 82 S HN 0.111 nan 8.310 nan 0.000 0.517 83 F N 2.701 122.703 119.950 0.087 0.000 2.380 83 F HA 0.377 4.899 4.527 -0.007 0.000 0.325 83 F C -0.987 174.841 175.800 0.046 0.000 1.136 83 F CA -2.155 55.906 58.000 0.101 0.000 1.171 83 F CB 0.507 39.612 39.000 0.176 0.000 1.230 83 F HN -0.054 nan 8.300 nan 0.000 0.554 84 P HA -0.016 nan 4.420 nan 0.000 0.241 84 P C 0.582 178.007 177.300 0.209 0.000 1.191 84 P CA 0.809 64.094 63.100 0.309 0.000 0.771 84 P CB 0.264 32.058 31.700 0.156 0.000 0.929 85 E N 0.628 120.852 120.200 0.041 0.000 2.058 85 E HA 0.106 4.452 4.350 -0.008 0.000 0.194 85 E C 1.465 177.971 176.600 -0.157 0.000 0.997 85 E CA 1.644 58.019 56.400 -0.043 0.000 0.801 85 E CB -0.851 28.809 29.700 -0.066 0.000 0.746 85 E HN 0.356 nan 8.360 nan 0.000 0.450 86 G N -1.098 107.422 108.800 -0.467 0.000 2.548 86 G HA2 -0.056 3.899 3.960 -0.008 0.000 0.208 86 G HA3 -0.056 3.899 3.960 -0.008 0.000 0.208 86 G C -0.979 173.680 174.900 -0.401 0.000 1.308 86 G CA -0.439 44.154 45.100 -0.846 0.000 0.924 86 G HN 0.359 nan 8.290 nan 0.000 0.540 87 Y N -2.552 117.625 120.300 -0.205 0.000 2.705 87 Y HA 0.867 5.412 4.550 -0.008 0.000 0.332 87 Y C 0.122 176.070 175.900 0.080 0.000 1.221 87 Y CA -0.407 57.679 58.100 -0.024 0.000 1.059 87 Y CB 1.027 39.534 38.460 0.078 0.000 1.298 87 Y HN 1.554 nan 8.280 nan 0.000 0.459 88 T N -1.091 113.678 114.554 0.359 0.000 2.906 88 T HA 0.780 5.126 4.350 -0.008 0.000 0.295 88 T C -1.342 173.611 174.700 0.423 0.000 1.075 88 T CA -0.644 61.584 62.100 0.212 0.000 1.005 88 T CB 2.257 71.158 68.868 0.056 0.000 1.136 88 T HN 1.289 nan 8.240 nan 0.000 0.498 89 W N -0.437 120.986 121.300 0.206 0.000 3.075 89 W HA 0.747 5.404 4.660 -0.006 0.000 0.334 89 W C -1.414 175.075 176.519 -0.050 0.000 1.243 89 W CA -0.915 56.459 57.345 0.048 0.000 1.170 89 W CB 1.098 30.552 29.460 -0.010 0.000 1.452 89 W HN 0.526 nan 8.180 nan 0.000 0.572 90 E N 2.034 122.374 120.200 0.233 0.000 2.222 90 E HA 0.467 4.812 4.350 -0.008 0.000 0.267 90 E C -1.167 175.511 176.600 0.129 0.000 0.884 90 E CA -1.024 55.447 56.400 0.119 0.000 0.764 90 E CB 3.455 33.161 29.700 0.010 0.000 1.169 90 E HN 0.510 nan 8.360 nan 0.000 0.413 91 R N 0.935 121.517 120.500 0.138 0.000 2.686 91 R HA 0.489 4.825 4.340 -0.008 0.000 0.283 91 R C -1.041 175.196 176.300 -0.105 0.000 0.978 91 R CA -0.398 55.681 56.100 -0.035 0.000 0.897 91 R CB 1.577 31.856 30.300 -0.035 0.000 1.192 91 R HN 0.361 nan 8.270 nan 0.000 0.457 92 S N 3.807 119.397 115.700 -0.184 0.000 2.454 92 S HA 0.511 4.976 4.470 -0.008 0.000 0.306 92 S C -0.711 173.692 174.600 -0.329 0.000 1.100 92 S CA -0.643 57.444 58.200 -0.189 0.000 1.087 92 S CB 1.232 64.353 63.200 -0.132 0.000 1.019 92 S HN 0.499 nan 8.310 nan 0.000 0.480 93 M N 4.002 123.403 119.600 -0.332 0.000 2.078 93 M HA 0.390 4.865 4.480 -0.008 0.000 0.320 93 M C -0.791 175.307 176.300 -0.338 0.000 0.969 93 M CA -0.468 54.538 55.300 -0.491 0.000 0.929 93 M CB 1.126 33.348 32.600 -0.630 0.000 1.504 93 M HN 0.397 nan 8.290 nan 0.000 0.419 94 N N 4.222 122.737 118.700 -0.308 0.000 2.609 94 N HA 0.383 5.119 4.740 -0.008 0.000 0.234 94 N C -1.205 174.192 175.510 -0.188 0.000 1.001 94 N CA -0.106 52.854 53.050 -0.150 0.000 0.926 94 N CB 0.810 39.258 38.487 -0.065 0.000 1.130 94 N HN 0.409 nan 8.380 nan 0.000 0.510 95 F N 0.875 120.804 119.950 -0.036 0.000 2.378 95 F HA 0.101 4.622 4.527 -0.010 0.000 0.319 95 F C 2.185 177.942 175.800 -0.071 0.000 1.155 95 F CA -0.649 57.291 58.000 -0.099 0.000 1.157 95 F CB 0.982 39.913 39.000 -0.114 0.000 1.252 95 F HN 0.437 nan 8.300 nan 0.000 0.550 96 E N -0.222 120.035 120.200 0.095 0.000 2.204 96 E HA -0.200 4.145 4.350 -0.008 0.000 0.194 96 E C 0.602 177.301 176.600 0.166 0.000 0.989 96 E CA 1.400 57.867 56.400 0.111 0.000 0.824 96 E CB -0.489 29.272 29.700 0.102 0.000 0.756 96 E HN 0.667 nan 8.360 nan 0.000 0.477 97 D N -0.075 120.483 120.400 0.262 0.000 2.352 97 D HA 0.111 4.746 4.640 -0.008 0.000 0.236 97 D C 1.260 177.628 176.300 0.114 0.000 1.148 97 D CA 0.426 54.547 54.000 0.202 0.000 0.844 97 D CB 0.291 41.240 40.800 0.249 0.000 0.933 97 D HN 0.370 nan 8.370 nan 0.000 0.507 98 G N -0.481 108.375 108.800 0.093 0.000 2.253 98 G HA2 -0.265 3.691 3.960 -0.008 0.000 0.251 98 G HA3 -0.265 3.691 3.960 -0.008 0.000 0.251 98 G C 0.642 175.528 174.900 -0.023 0.000 0.998 98 G CA 0.150 45.271 45.100 0.034 0.000 0.621 98 G HN 0.903 nan 8.290 nan 0.000 0.524 99 A N -0.305 122.466 122.820 -0.082 0.000 2.531 99 A HA 0.551 4.867 4.320 -0.008 0.000 0.236 99 A C 0.349 177.850 177.584 -0.139 0.000 1.062 99 A CA 1.102 52.920 52.037 -0.366 0.000 0.760 99 A CB 0.694 19.078 19.000 -1.026 0.000 0.995 99 A HN 1.310 nan 8.150 nan 0.000 0.501 100 V N 1.833 121.620 119.914 -0.211 0.000 2.638 100 V HA 0.377 4.492 4.120 -0.008 0.000 0.306 100 V C -0.428 175.658 176.094 -0.015 0.000 1.052 100 V CA -0.601 61.675 62.300 -0.040 0.000 0.885 100 V CB 1.663 33.461 31.823 -0.042 0.000 0.999 100 V HN 1.040 nan 8.190 nan 0.000 0.424 101 C N 3.430 122.788 119.300 0.096 0.000 2.379 101 C HA 0.813 5.268 4.460 -0.008 0.000 0.323 101 C C 0.518 175.520 174.990 0.019 0.000 1.262 101 C CA -0.450 58.640 59.018 0.120 0.000 1.581 101 C CB 1.400 29.298 27.740 0.262 0.000 2.221 101 C HN 1.005 nan 8.230 nan 0.000 0.497 102 T N 1.043 115.607 114.554 0.017 0.000 2.856 102 T HA 0.830 5.176 4.350 -0.008 0.000 0.283 102 T C -0.893 173.812 174.700 0.007 0.000 1.008 102 T CA -0.502 61.593 62.100 -0.009 0.000 0.997 102 T CB 1.252 70.111 68.868 -0.015 0.000 0.992 102 T HN 0.441 nan 8.240 nan 0.000 0.454 103 V N 2.537 122.457 119.914 0.011 0.000 2.709 103 V HA 0.824 4.940 4.120 -0.008 0.000 0.308 103 V C -0.108 175.967 176.094 -0.032 0.000 1.062 103 V CA -0.900 61.416 62.300 0.028 0.000 0.901 103 V CB 1.900 33.809 31.823 0.143 0.000 1.003 103 V HN 1.285 nan 8.190 nan 0.000 0.425 104 S N 2.840 118.437 115.700 -0.173 0.000 2.570 104 S HA 0.820 5.286 4.470 -0.008 0.000 0.286 104 S C -0.981 173.272 174.600 -0.578 0.000 1.099 104 S CA -0.797 57.213 58.200 -0.317 0.000 0.913 104 S CB 2.211 65.307 63.200 -0.173 0.000 1.085 104 S HN 0.932 nan 8.310 nan 0.000 0.480 105 N N 0.276 118.483 118.700 -0.822 0.000 2.284 105 N HA 0.491 5.227 4.740 -0.008 0.000 0.289 105 N C -2.444 172.801 175.510 -0.442 0.000 1.179 105 N CA -0.481 52.075 53.050 -0.823 0.000 0.774 105 N CB 2.241 39.729 38.487 -1.665 0.000 1.548 105 N HN 0.675 nan 8.380 nan 0.000 0.473 106 D N 1.079 121.335 120.400 -0.241 0.000 2.757 106 D HA 0.390 5.025 4.640 -0.008 0.000 0.249 106 D C -1.380 174.869 176.300 -0.085 0.000 1.168 106 D CA -0.178 53.740 54.000 -0.137 0.000 0.870 106 D CB 1.845 42.599 40.800 -0.077 0.000 1.411 106 D HN 0.445 nan 8.370 nan 0.000 0.525 107 S N 1.181 116.763 115.700 -0.197 0.000 2.482 107 S HA 0.728 5.193 4.470 -0.008 0.000 0.303 107 S C -0.261 174.316 174.600 -0.040 0.000 1.091 107 S CA -0.602 57.535 58.200 -0.106 0.000 1.057 107 S CB 1.618 64.543 63.200 -0.458 0.000 1.031 107 S HN 0.582 nan 8.310 nan 0.000 0.485 108 S N 2.386 118.182 115.700 0.160 0.000 2.840 108 S HA 0.821 5.287 4.470 -0.008 0.000 0.307 108 S C -1.100 173.703 174.600 0.338 0.000 1.180 108 S CA -0.770 57.585 58.200 0.259 0.000 0.846 108 S CB 0.974 64.240 63.200 0.110 0.000 1.233 108 S HN 0.651 nan 8.310 nan 0.000 0.548 109 I N 0.540 121.246 120.570 0.226 0.000 2.722 109 I HA 0.529 4.694 4.170 -0.008 0.000 0.295 109 I C -1.983 174.126 176.117 -0.013 0.000 1.161 109 I CA -0.466 60.854 61.300 0.034 0.000 1.032 109 I CB 2.261 40.233 38.000 -0.048 0.000 1.244 109 I HN 0.886 nan 8.210 nan 0.000 0.421 110 Q N 5.646 125.398 119.800 -0.079 0.000 2.464 110 Q HA 0.575 4.910 4.340 -0.008 0.000 0.256 110 Q C 0.109 176.049 176.000 -0.100 0.000 1.020 110 Q CA 0.368 56.137 55.803 -0.056 0.000 0.716 110 Q CB 1.417 30.142 28.738 -0.023 0.000 1.230 110 Q HN 0.960 nan 8.270 nan 0.000 0.494 111 G N 3.915 112.658 108.800 -0.095 0.000 2.634 111 G HA2 -0.433 3.522 3.960 -0.008 0.000 0.318 111 G HA3 -0.433 3.522 3.960 -0.008 0.000 0.318 111 G C 0.316 175.106 174.900 -0.183 0.000 1.207 111 G CA 0.493 45.530 45.100 -0.105 0.000 0.987 111 G HN 0.711 nan 8.290 nan 0.000 0.547 112 N N 0.155 118.757 118.700 -0.163 0.000 2.376 112 N HA 0.417 5.152 4.740 -0.008 0.000 0.249 112 N C -0.566 174.796 175.510 -0.247 0.000 1.140 112 N CA 0.199 53.120 53.050 -0.215 0.000 0.870 112 N CB 0.591 39.012 38.487 -0.110 0.000 1.124 112 N HN 0.599 nan 8.380 nan 0.000 0.505 113 C N 0.934 120.060 119.300 -0.289 0.000 2.432 113 C HA 0.462 4.918 4.460 -0.008 0.000 0.334 113 C C -0.640 174.191 174.990 -0.266 0.000 1.155 113 C CA -1.119 57.787 59.018 -0.186 0.000 1.335 113 C CB -1.015 26.688 27.740 -0.062 0.000 1.964 113 C HN 0.169 nan 8.230 nan 0.000 0.444 114 F N 5.259 125.155 119.950 -0.090 0.000 2.450 114 F HA 0.551 5.073 4.527 -0.008 0.000 0.339 114 F C 0.699 176.286 175.800 -0.355 0.000 1.146 114 F CA -0.132 57.697 58.000 -0.286 0.000 1.267 114 F CB 0.576 39.311 39.000 -0.442 0.000 1.178 114 F HN 0.349 nan 8.300 nan 0.000 0.585 115 I N 2.896 123.374 120.570 -0.154 0.000 2.447 115 I HA 0.276 4.441 4.170 -0.008 0.000 0.287 115 I C -1.366 174.677 176.117 -0.123 0.000 1.023 115 I CA -0.825 60.411 61.300 -0.106 0.000 1.083 115 I CB 1.165 39.208 38.000 0.072 0.000 1.245 115 I HN 0.342 nan 8.210 nan 0.000 0.434 116 Y N 4.173 124.589 120.300 0.195 0.000 2.352 116 Y HA 0.436 4.981 4.550 -0.009 0.000 0.339 116 Y C 0.162 176.147 175.900 0.142 0.000 0.992 116 Y CA -1.220 56.953 58.100 0.122 0.000 1.100 116 Y CB 1.115 39.642 38.460 0.113 0.000 1.192 116 Y HN 0.447 nan 8.280 nan 0.000 0.458 117 N N 2.625 121.453 118.700 0.213 0.000 2.479 117 N HA 0.438 5.174 4.740 -0.008 0.000 0.261 117 N C -1.858 173.669 175.510 0.028 0.000 0.979 117 N CA -0.275 52.865 53.050 0.149 0.000 0.930 117 N CB 1.208 39.745 38.487 0.084 0.000 1.172 117 N HN 0.404 nan 8.380 nan 0.000 0.499 118 V N 3.670 123.612 119.914 0.048 0.000 2.459 118 V HA 0.478 4.593 4.120 -0.008 0.000 0.295 118 V C -0.104 175.963 176.094 -0.046 0.000 1.029 118 V CA -0.652 61.617 62.300 -0.051 0.000 0.874 118 V CB 1.592 33.421 31.823 0.010 0.000 0.985 118 V HN 0.480 nan 8.190 nan 0.000 0.438 119 K N 4.381 124.724 120.400 -0.095 0.000 2.378 119 K HA 0.739 5.055 4.320 -0.008 0.000 0.252 119 K C -1.184 175.387 176.600 -0.048 0.000 0.931 119 K CA -0.513 55.731 56.287 -0.070 0.000 0.794 119 K CB 2.834 35.294 32.500 -0.067 0.000 1.181 119 K HN 0.652 nan 8.250 nan 0.000 0.425 120 I N 0.548 121.102 120.570 -0.026 0.000 2.619 120 I HA 0.356 4.521 4.170 -0.008 0.000 0.292 120 I C -1.406 174.735 176.117 0.040 0.000 1.100 120 I CA -0.198 61.121 61.300 0.031 0.000 1.043 120 I CB 1.992 40.057 38.000 0.109 0.000 1.239 120 I HN 0.465 nan 8.210 nan 0.000 0.420 121 S N 4.900 120.630 115.700 0.050 0.000 2.659 121 S HA 0.715 5.181 4.470 -0.008 0.000 0.312 121 S C -0.318 174.331 174.600 0.081 0.000 1.114 121 S CA -0.577 57.658 58.200 0.059 0.000 1.063 121 S CB 1.550 64.771 63.200 0.035 0.000 0.996 121 S HN 0.833 nan 8.310 nan 0.000 0.478 122 G N 2.726 111.591 108.800 0.109 0.000 2.487 122 G HA2 0.636 4.592 3.960 -0.008 0.000 0.314 122 G HA3 0.636 4.592 3.960 -0.008 0.000 0.314 122 G C -0.852 174.132 174.900 0.140 0.000 1.267 122 G CA -0.723 44.491 45.100 0.190 0.000 0.937 122 G HN 0.651 nan 8.290 nan 0.000 0.481 123 E N 1.085 121.289 120.200 0.007 0.000 2.266 123 E HA 0.438 4.783 4.350 -0.008 0.000 0.268 123 E C -0.153 176.339 176.600 -0.181 0.000 0.879 123 E CA -1.137 55.245 56.400 -0.030 0.000 0.762 123 E CB 1.772 31.461 29.700 -0.019 0.000 1.199 123 E HN 0.551 nan 8.360 nan 0.000 0.422 124 N N 0.123 118.771 118.700 -0.087 0.000 2.869 124 N HA -0.162 4.574 4.740 -0.008 0.000 0.249 124 N C -1.251 174.155 175.510 -0.173 0.000 1.104 124 N CA 0.065 53.051 53.050 -0.106 0.000 0.760 124 N CB -1.233 37.189 38.487 -0.109 0.000 1.108 124 N HN 0.380 nan 8.380 nan 0.000 0.555 125 F N 1.310 121.239 119.950 -0.035 0.000 2.504 125 F HA 0.238 4.760 4.527 -0.008 0.000 0.369 125 F C -1.540 174.234 175.800 -0.044 0.000 1.082 125 F CA -1.668 56.293 58.000 -0.065 0.000 1.216 125 F CB 0.210 39.134 39.000 -0.127 0.000 1.108 125 F HN -0.146 nan 8.300 nan 0.000 0.554 126 P HA -0.004 nan 4.420 nan 0.000 0.262 126 P C -2.021 175.308 177.300 0.048 0.000 1.182 126 P CA -0.747 62.388 63.100 0.059 0.000 0.761 126 P CB 0.364 32.086 31.700 0.037 0.000 0.795 127 P HA -0.152 nan 4.420 nan 0.000 0.218 127 P C 0.614 177.908 177.300 -0.009 0.000 1.148 127 P CA 1.529 64.640 63.100 0.019 0.000 0.822 127 P CB 0.032 31.743 31.700 0.019 0.000 0.784 128 N N -1.326 117.366 118.700 -0.014 0.000 2.230 128 N HA 0.091 4.826 4.740 -0.008 0.000 0.202 128 N C 1.079 176.554 175.510 -0.058 0.000 1.119 128 N CA 0.196 53.225 53.050 -0.034 0.000 0.851 128 N CB 0.144 38.617 38.487 -0.025 0.000 0.990 128 N HN 0.082 nan 8.380 nan 0.000 0.497 129 G N 1.944 110.707 108.800 -0.061 0.000 2.684 129 G HA2 0.105 4.060 3.960 -0.008 0.000 0.255 129 G HA3 0.105 4.060 3.960 -0.008 0.000 0.255 129 G C -1.201 173.577 174.900 -0.202 0.000 1.219 129 G CA -0.654 44.375 45.100 -0.119 0.000 0.901 129 G HN -0.010 nan 8.290 nan 0.000 0.548 130 P HA -0.052 nan 4.420 nan 0.000 0.221 130 P C 1.883 178.971 177.300 -0.353 0.000 1.150 130 P CA 0.378 63.262 63.100 -0.361 0.000 0.800 130 P CB 0.147 31.556 31.700 -0.485 0.000 0.787 131 V N 0.186 119.858 119.914 -0.403 0.000 2.283 131 V HA -0.183 3.932 4.120 -0.008 0.000 0.243 131 V C 2.567 178.480 176.094 -0.302 0.000 1.039 131 V CA 1.721 63.779 62.300 -0.403 0.000 1.016 131 V CB -1.072 30.350 31.823 -0.668 0.000 0.650 131 V HN 0.025 nan 8.190 nan 0.000 0.449 132 M N -0.610 118.854 119.600 -0.228 0.000 2.476 132 M HA -0.024 4.452 4.480 -0.008 0.000 0.262 132 M C 1.798 178.023 176.300 -0.125 0.000 1.079 132 M CA 1.180 56.400 55.300 -0.134 0.000 1.104 132 M CB -0.877 31.687 32.600 -0.059 0.000 1.409 132 M HN 0.340 nan 8.290 nan 0.000 0.467 133 Q N 0.600 120.313 119.800 -0.145 0.000 2.319 133 Q HA 0.127 4.462 4.340 -0.008 0.000 0.202 133 Q C -0.020 175.889 176.000 -0.152 0.000 0.896 133 Q CA 0.063 55.788 55.803 -0.129 0.000 0.942 133 Q CB 0.346 29.016 28.738 -0.114 0.000 1.083 133 Q HN 0.471 nan 8.270 nan 0.000 0.510 134 K N 0.792 121.077 120.400 -0.192 0.000 3.162 134 K HA -0.142 4.174 4.320 -0.008 0.000 0.268 134 K C 0.151 176.635 176.600 -0.194 0.000 1.062 134 K CA 0.285 56.440 56.287 -0.219 0.000 0.769 134 K CB -0.647 31.718 32.500 -0.226 0.000 1.274 134 K HN 0.001 nan 8.250 nan 0.000 0.478 135 K N 0.104 120.387 120.400 -0.196 0.000 2.372 135 K HA 0.029 4.344 4.320 -0.008 0.000 0.200 135 K C 0.788 177.283 176.600 -0.175 0.000 1.022 135 K CA 0.497 56.684 56.287 -0.167 0.000 1.125 135 K CB 0.708 33.112 32.500 -0.161 0.000 0.855 135 K HN 0.540 nan 8.250 nan 0.000 0.524 136 T N -1.514 112.919 114.554 -0.201 0.000 2.922 136 T HA 0.341 4.686 4.350 -0.008 0.000 0.285 136 T C 0.479 175.086 174.700 -0.155 0.000 1.005 136 T CA -0.535 61.449 62.100 -0.193 0.000 1.061 136 T CB 1.644 70.375 68.868 -0.228 0.000 1.007 136 T HN 0.042 nan 8.240 nan 0.000 0.502 137 Q N 0.585 120.307 119.800 -0.131 0.000 2.088 137 Q HA 0.469 4.805 4.340 -0.008 0.000 0.270 137 Q C 0.308 176.290 176.000 -0.030 0.000 0.854 137 Q CA -0.472 55.293 55.803 -0.064 0.000 1.104 137 Q CB 0.982 29.690 28.738 -0.050 0.000 1.251 137 Q HN 1.299 nan 8.270 nan 0.000 0.436 138 G N 0.334 109.086 108.800 -0.079 0.000 2.539 138 G HA2 -0.138 3.817 3.960 -0.008 0.000 0.686 138 G HA3 -0.138 3.817 3.960 -0.008 0.000 0.686 138 G C -1.518 173.354 174.900 -0.046 0.000 1.258 138 G CA -1.216 43.881 45.100 -0.005 0.000 0.846 138 G HN 0.160 nan 8.290 nan 0.000 0.647 139 W N 1.077 122.453 121.300 0.127 0.000 2.316 139 W HA 0.568 5.223 4.660 -0.009 0.000 0.321 139 W C 0.881 177.455 176.519 0.091 0.000 1.203 139 W CA -0.486 56.924 57.345 0.109 0.000 1.214 139 W CB 0.822 30.323 29.460 0.068 0.000 1.169 139 W HN 0.468 nan 8.180 nan 0.000 0.561 140 E N 2.815 123.221 120.200 0.343 0.000 2.404 140 E HA 0.095 4.440 4.350 -0.008 0.000 0.261 140 E C -1.888 174.802 176.600 0.150 0.000 1.074 140 E CA -1.520 55.008 56.400 0.214 0.000 0.917 140 E CB -0.354 29.436 29.700 0.150 0.000 0.965 140 E HN 0.015 nan 8.360 nan 0.000 0.433 141 P HA -0.062 nan 4.420 nan 0.000 0.267 141 P C -0.534 176.756 177.300 -0.017 0.000 1.195 141 P CA 0.408 63.524 63.100 0.028 0.000 0.773 141 P CB 0.512 32.225 31.700 0.020 0.000 0.837 142 S N -0.510 115.146 115.700 -0.072 0.000 2.596 142 S HA 0.682 5.148 4.470 -0.008 0.000 0.270 142 S C -1.161 173.366 174.600 -0.122 0.000 1.155 142 S CA -0.690 57.441 58.200 -0.114 0.000 0.827 142 S CB 1.349 64.421 63.200 -0.213 0.000 1.130 142 S HN 0.230 nan 8.310 nan 0.000 0.467 143 T N 1.475 115.958 114.554 -0.118 0.000 2.864 143 T HA 0.449 4.794 4.350 -0.008 0.000 0.299 143 T C -0.874 173.747 174.700 -0.132 0.000 1.011 143 T CA -0.444 61.592 62.100 -0.106 0.000 0.975 143 T CB 1.116 69.948 68.868 -0.061 0.000 0.962 143 T HN 0.702 nan 8.240 nan 0.000 0.448 144 E N 3.110 123.214 120.200 -0.160 0.000 2.283 144 E HA 0.326 4.672 4.350 -0.008 0.000 0.278 144 E C -0.433 176.085 176.600 -0.137 0.000 1.027 144 E CA -0.682 55.615 56.400 -0.171 0.000 0.843 144 E CB 0.806 30.395 29.700 -0.185 0.000 1.062 144 E HN 0.418 nan 8.360 nan 0.000 0.401 145 R N 3.620 124.052 120.500 -0.113 0.000 2.393 145 R HA 0.467 4.802 4.340 -0.008 0.000 0.310 145 R C -0.977 175.268 176.300 -0.091 0.000 0.968 145 R CA -0.663 55.387 56.100 -0.084 0.000 0.867 145 R CB 0.994 31.287 30.300 -0.010 0.000 1.124 145 R HN 0.373 nan 8.270 nan 0.000 0.450 146 L N 3.951 125.068 121.223 -0.178 0.000 2.370 146 L HA 0.644 4.980 4.340 -0.008 0.000 0.266 146 L C -0.787 176.026 176.870 -0.095 0.000 1.002 146 L CA -0.667 54.028 54.840 -0.242 0.000 0.818 146 L CB 1.425 43.200 42.059 -0.474 0.000 1.325 146 L HN 0.542 nan 8.230 nan 0.000 0.418 147 F N 0.200 120.065 119.950 -0.142 0.000 2.643 147 F HA 0.965 5.488 4.527 -0.007 0.000 0.314 147 F C -0.638 175.110 175.800 -0.086 0.000 1.096 147 F CA -1.391 56.557 58.000 -0.087 0.000 0.953 147 F CB 1.363 40.332 39.000 -0.051 0.000 1.345 147 F HN 0.491 nan 8.300 nan 0.000 0.468 148 A N 2.374 125.274 122.820 0.133 0.000 2.309 148 A HA 0.782 5.098 4.320 -0.008 0.000 0.298 148 A C -0.570 177.090 177.584 0.126 0.000 1.165 148 A CA -0.728 51.312 52.037 0.006 0.000 0.821 148 A CB 0.774 19.791 19.000 0.027 0.000 1.102 148 A HN 0.879 nan 8.150 nan 0.000 0.500 149 R N 2.489 122.994 120.500 0.007 0.000 2.533 149 R HA 0.284 4.619 4.340 -0.008 0.000 0.288 149 R C -1.275 175.041 176.300 0.027 0.000 1.039 149 R CA -0.472 55.672 56.100 0.073 0.000 0.909 149 R CB 0.926 31.294 30.300 0.114 0.000 1.195 149 R HN 0.855 nan 8.270 nan 0.000 0.438 150 D N 3.422 123.849 120.400 0.045 0.000 2.704 150 D HA -0.207 4.428 4.640 -0.008 0.000 0.232 150 D C 0.797 177.122 176.300 0.042 0.000 1.183 150 D CA 1.903 55.926 54.000 0.038 0.000 0.647 150 D CB -0.900 39.920 40.800 0.034 0.000 1.013 150 D HN 1.079 nan 8.370 nan 0.000 0.415 151 G N -1.296 107.533 108.800 0.049 0.000 2.184 151 G HA2 -0.360 3.595 3.960 -0.008 0.000 0.264 151 G HA3 -0.360 3.595 3.960 -0.008 0.000 0.264 151 G C 0.416 175.398 174.900 0.137 0.000 0.975 151 G CA 0.830 45.984 45.100 0.090 0.000 0.642 151 G HN 0.479 nan 8.290 nan 0.000 0.536 152 M N -0.523 119.094 119.600 0.030 0.000 2.705 152 M HA 0.746 5.222 4.480 -0.008 0.000 0.311 152 M C -0.475 175.646 176.300 -0.297 0.000 1.214 152 M CA -1.085 54.188 55.300 -0.045 0.000 0.920 152 M CB 1.657 34.251 32.600 -0.009 0.000 1.687 152 M HN -0.026 nan 8.290 nan 0.000 0.481 153 L N 2.105 123.072 121.223 -0.427 0.000 2.317 153 L HA 0.530 4.865 4.340 -0.008 0.000 0.281 153 L C -0.803 175.927 176.870 -0.234 0.000 1.024 153 L CA -0.365 54.226 54.840 -0.415 0.000 0.810 153 L CB 1.508 43.228 42.059 -0.565 0.000 1.240 153 L HN 0.436 nan 8.230 nan 0.000 0.427 154 I N 2.790 123.061 120.570 -0.497 0.000 2.362 154 I HA 0.551 4.717 4.170 -0.008 0.000 0.289 154 I C 0.553 176.409 176.117 -0.435 0.000 0.994 154 I CA -0.485 60.478 61.300 -0.562 0.000 1.158 154 I CB 1.150 38.521 38.000 -1.048 0.000 1.315 154 I HN 0.597 nan 8.210 nan 0.000 0.451 155 G N 5.668 114.357 108.800 -0.184 0.000 2.448 155 G HA2 0.597 4.553 3.960 -0.008 0.000 0.324 155 G HA3 0.597 4.553 3.960 -0.008 0.000 0.324 155 G C -0.701 174.127 174.900 -0.120 0.000 1.203 155 G CA -0.476 44.576 45.100 -0.079 0.000 0.954 155 G HN 0.554 nan 8.290 nan 0.000 0.480 156 N N 0.779 119.402 118.700 -0.128 0.000 2.397 156 N HA 0.379 5.114 4.740 -0.008 0.000 0.291 156 N C -2.198 173.106 175.510 -0.342 0.000 1.065 156 N CA -0.474 52.444 53.050 -0.219 0.000 0.884 156 N CB 2.916 41.325 38.487 -0.129 0.000 1.551 156 N HN 0.498 nan 8.380 nan 0.000 0.487 157 D N 1.624 121.705 120.400 -0.532 0.000 2.970 157 D HA 0.249 4.885 4.640 -0.008 0.000 0.230 157 D C -1.380 174.474 176.300 -0.744 0.000 1.276 157 D CA -0.238 53.435 54.000 -0.545 0.000 0.910 157 D CB 0.931 41.466 40.800 -0.441 0.000 1.590 157 D HN 0.253 nan 8.370 nan 0.000 0.551 158 Y N 3.118 123.326 120.300 -0.153 0.000 2.434 158 Y HA 0.417 4.963 4.550 -0.008 0.000 0.341 158 Y C 0.689 176.492 175.900 -0.161 0.000 0.965 158 Y CA -0.594 57.431 58.100 -0.125 0.000 1.205 158 Y CB 0.867 39.284 38.460 -0.073 0.000 1.121 158 Y HN 0.123 nan 8.280 nan 0.000 0.507 159 M N 2.421 121.962 119.600 -0.097 0.000 2.654 159 M HA 0.823 5.298 4.480 -0.008 0.000 0.310 159 M C -0.477 175.933 176.300 0.183 0.000 1.211 159 M CA -0.903 54.345 55.300 -0.087 0.000 0.947 159 M CB 2.041 34.370 32.600 -0.451 0.000 1.647 159 M HN 0.620 nan 8.290 nan 0.000 0.481 160 A N 2.057 125.077 122.820 0.334 0.000 2.437 160 A HA 0.705 5.020 4.320 -0.008 0.000 0.293 160 A C -1.369 176.422 177.584 0.345 0.000 1.038 160 A CA -0.641 51.578 52.037 0.303 0.000 0.708 160 A CB 1.247 20.327 19.000 0.132 0.000 1.251 160 A HN 0.820 nan 8.150 nan 0.000 0.409 161 L N 2.664 123.957 121.223 0.116 0.000 2.276 161 L HA 0.310 4.646 4.340 -0.008 0.000 0.286 161 L C 0.332 177.217 176.870 0.025 0.000 1.061 161 L CA -0.467 54.280 54.840 -0.154 0.000 0.807 161 L CB 1.323 43.180 42.059 -0.337 0.000 1.177 161 L HN 0.727 nan 8.230 nan 0.000 0.429 162 K N 4.317 124.681 120.400 -0.061 0.000 2.382 162 K HA 0.339 4.654 4.320 -0.008 0.000 0.275 162 K C -0.812 175.662 176.600 -0.210 0.000 1.009 162 K CA 0.005 56.136 56.287 -0.261 0.000 0.970 162 K CB 0.609 33.011 32.500 -0.164 0.000 0.934 162 K HN 0.417 nan 8.250 nan 0.000 0.479 163 L N 2.090 123.167 121.223 -0.244 0.000 2.334 163 L HA 0.287 4.622 4.340 -0.008 0.000 0.273 163 L C 0.323 177.113 176.870 -0.132 0.000 1.013 163 L CA -0.911 53.833 54.840 -0.159 0.000 0.816 163 L CB 1.581 43.567 42.059 -0.122 0.000 1.278 163 L HN 0.570 nan 8.230 nan 0.000 0.431 164 E N 1.343 121.479 120.200 -0.107 0.000 2.529 164 E HA 0.046 4.391 4.350 -0.008 0.000 0.259 164 E C 0.742 177.301 176.600 -0.068 0.000 0.966 164 E CA 0.927 57.279 56.400 -0.079 0.000 0.937 164 E CB 0.360 30.016 29.700 -0.073 0.000 0.923 164 E HN 0.882 nan 8.360 nan 0.000 0.468 165 G N 2.881 111.650 108.800 -0.052 0.000 2.295 165 G HA2 -0.164 3.792 3.960 -0.008 0.000 0.287 165 G HA3 -0.164 3.792 3.960 -0.008 0.000 0.287 165 G C 0.537 175.412 174.900 -0.043 0.000 1.055 165 G CA 0.495 45.571 45.100 -0.040 0.000 0.922 165 G HN 1.122 nan 8.290 nan 0.000 0.503 166 G N -1.927 106.836 108.800 -0.062 0.000 2.785 166 G HA2 0.511 4.466 3.960 -0.008 0.000 0.685 166 G HA3 0.511 4.466 3.960 -0.008 0.000 0.685 166 G C 1.360 176.216 174.900 -0.073 0.000 1.480 166 G CA 0.810 45.871 45.100 -0.065 0.000 0.915 166 G HN 2.795 nan 8.290 nan 0.000 0.576 167 G N -0.156 108.603 108.800 -0.069 0.000 2.756 167 G HA2 0.423 4.379 3.960 -0.008 0.000 0.678 167 G HA3 0.423 4.379 3.960 -0.008 0.000 0.678 167 G C -0.575 174.220 174.900 -0.175 0.000 1.349 167 G CA 0.702 45.810 45.100 0.012 0.000 0.847 167 G HN 2.193 nan 8.290 nan 0.000 0.548 168 H N -1.754 117.360 119.070 0.072 0.000 2.928 168 H HA 0.645 5.196 4.556 -0.008 0.000 0.371 168 H C -1.157 174.282 175.328 0.185 0.000 1.186 168 H CA -0.469 55.642 56.048 0.104 0.000 1.134 168 H CB 1.835 31.650 29.762 0.089 0.000 1.824 168 H HN 0.779 nan 8.280 nan 0.000 0.554 169 Y N 2.252 122.650 120.300 0.164 0.000 2.328 169 Y HA 0.452 4.997 4.550 -0.008 0.000 0.333 169 Y C -1.547 174.492 175.900 0.231 0.000 0.958 169 Y CA -1.009 57.184 58.100 0.155 0.000 1.167 169 Y CB 0.428 38.939 38.460 0.085 0.000 1.151 169 Y HN 0.468 nan 8.280 nan 0.000 0.470 170 L N 6.126 127.360 121.223 0.018 0.000 2.343 170 L HA 0.600 4.936 4.340 -0.008 0.000 0.275 170 L C -0.424 176.407 176.870 -0.064 0.000 1.056 170 L CA -0.792 54.062 54.840 0.025 0.000 0.804 170 L CB 1.408 43.503 42.059 0.061 0.000 1.203 170 L HN 0.711 nan 8.230 nan 0.000 0.440 171 C N 2.159 121.465 119.300 0.010 0.000 2.783 171 C HA 0.360 4.816 4.460 -0.008 0.000 0.312 171 C C -0.470 174.532 174.990 0.021 0.000 1.182 171 C CA -0.517 58.438 59.018 -0.105 0.000 1.432 171 C CB 1.779 29.443 27.740 -0.126 0.000 1.933 171 C HN 0.933 nan 8.230 nan 0.000 0.473 172 E N 3.539 123.740 120.200 0.002 0.000 2.151 172 E HA 0.503 4.849 4.350 -0.008 0.000 0.275 172 E C -1.508 175.127 176.600 0.059 0.000 0.936 172 E CA -0.359 56.069 56.400 0.048 0.000 0.777 172 E CB 0.704 30.473 29.700 0.115 0.000 1.108 172 E HN 0.527 nan 8.360 nan 0.000 0.401 173 F N 3.509 123.242 119.950 -0.361 0.000 2.408 173 F HA 0.370 4.894 4.527 -0.005 0.000 0.344 173 F C 0.325 175.936 175.800 -0.316 0.000 1.112 173 F CA -0.779 57.019 58.000 -0.336 0.000 1.096 173 F CB 1.340 40.120 39.000 -0.366 0.000 1.129 173 F HN 0.289 nan 8.300 nan 0.000 0.486 174 K N 1.881 122.199 120.400 -0.137 0.000 2.426 174 K HA 0.637 4.952 4.320 -0.008 0.000 0.254 174 K C -1.343 175.133 176.600 -0.207 0.000 0.936 174 K CA -0.353 55.843 56.287 -0.151 0.000 0.801 174 K CB 1.534 33.966 32.500 -0.114 0.000 1.139 174 K HN 0.491 nan 8.250 nan 0.000 0.424 175 S N 1.907 117.450 115.700 -0.261 0.000 2.521 175 S HA 0.592 5.057 4.470 -0.008 0.000 0.295 175 S C -1.184 173.108 174.600 -0.514 0.000 1.098 175 S CA -0.747 57.176 58.200 -0.462 0.000 0.999 175 S CB 1.790 64.584 63.200 -0.677 0.000 1.034 175 S HN 0.587 nan 8.310 nan 0.000 0.483 176 T N 3.143 117.399 114.554 -0.496 0.000 2.809 176 T HA 0.505 4.850 4.350 -0.008 0.000 0.284 176 T C -1.417 173.082 174.700 -0.336 0.000 0.992 176 T CA -0.301 61.593 62.100 -0.343 0.000 0.957 176 T CB 0.265 69.041 68.868 -0.152 0.000 0.942 176 T HN 0.434 nan 8.240 nan 0.000 0.439 177 Y N 1.918 122.245 120.300 0.045 0.000 2.352 177 Y HA 0.571 5.117 4.550 -0.006 0.000 0.339 177 Y C 0.523 176.549 175.900 0.211 0.000 0.992 177 Y CA -0.958 57.267 58.100 0.208 0.000 1.100 177 Y CB 1.451 40.044 38.460 0.222 0.000 1.192 177 Y HN 0.318 nan 8.280 nan 0.000 0.458 178 K N 2.661 123.337 120.400 0.461 0.000 2.604 178 K HA 0.721 5.036 4.320 -0.008 0.000 0.247 178 K C -0.934 175.856 176.600 0.317 0.000 0.956 178 K CA -0.520 55.971 56.287 0.340 0.000 0.896 178 K CB 0.938 33.558 32.500 0.200 0.000 1.131 178 K HN 0.863 nan 8.250 nan 0.000 0.440 179 A N 3.234 126.178 122.820 0.205 0.000 2.425 179 A HA 0.160 4.475 4.320 -0.008 0.000 0.242 179 A C 0.454 178.031 177.584 -0.011 0.000 1.077 179 A CA 0.013 52.024 52.037 -0.044 0.000 0.781 179 A CB 0.373 19.084 19.000 -0.481 0.000 1.020 179 A HN 0.867 nan 8.150 nan 0.000 0.494 180 K N -0.062 120.310 120.400 -0.048 0.000 2.444 180 K HA 0.031 4.346 4.320 -0.008 0.000 0.193 180 K C -0.194 176.375 176.600 -0.050 0.000 1.024 180 K CA 0.874 57.137 56.287 -0.039 0.000 1.077 180 K CB -0.063 32.404 32.500 -0.056 0.000 0.833 180 K HN 0.734 nan 8.250 nan 0.000 0.517 181 K N -0.674 119.679 120.400 -0.079 0.000 2.533 181 K HA 0.410 4.725 4.320 -0.008 0.000 0.272 181 K C -3.182 173.368 176.600 -0.083 0.000 0.985 181 K CA -2.200 54.048 56.287 -0.065 0.000 0.876 181 K CB 0.358 32.822 32.500 -0.061 0.000 1.452 181 K HN -0.355 nan 8.250 nan 0.000 0.439 182 P HA 0.055 nan 4.420 nan 0.000 0.265 182 P C -0.836 176.416 177.300 -0.080 0.000 1.193 182 P CA -0.537 62.535 63.100 -0.047 0.000 0.765 182 P CB 0.598 32.286 31.700 -0.020 0.000 0.823 183 V N 0.608 120.466 119.914 -0.093 0.000 3.141 183 V HA 0.568 4.683 4.120 -0.008 0.000 0.312 183 V C -0.181 175.885 176.094 -0.046 0.000 1.157 183 V CA -1.508 60.723 62.300 -0.116 0.000 1.041 183 V CB 2.080 33.740 31.823 -0.271 0.000 1.071 183 V HN 0.252 nan 8.190 nan 0.000 0.441 184 R N 2.250 122.724 120.500 -0.043 0.000 2.421 184 R HA 0.364 4.700 4.340 -0.008 0.000 0.305 184 R C -0.351 175.956 176.300 0.011 0.000 1.039 184 R CA -0.266 55.827 56.100 -0.013 0.000 1.003 184 R CB 0.322 30.611 30.300 -0.019 0.000 0.959 184 R HN 0.583 nan 8.270 nan 0.000 0.427 185 M N 5.430 125.054 119.600 0.040 0.000 2.185 185 M HA 0.231 4.707 4.480 -0.008 0.000 0.357 185 M C -1.757 174.566 176.300 0.038 0.000 1.260 185 M CA -2.720 52.619 55.300 0.064 0.000 1.124 185 M CB 0.444 33.081 32.600 0.062 0.000 1.600 185 M HN 0.397 nan 8.290 nan 0.000 0.467 186 P HA 0.348 nan 4.420 nan 0.000 0.276 186 P C 0.105 177.465 177.300 0.100 0.000 1.261 186 P CA -0.331 62.793 63.100 0.040 0.000 0.800 186 P CB 0.612 32.308 31.700 -0.007 0.000 1.066 187 G N 0.093 108.973 108.800 0.133 0.000 2.535 187 G HA2 0.247 4.202 3.960 -0.008 0.000 0.282 187 G HA3 0.247 4.202 3.960 -0.008 0.000 0.282 187 G C -0.322 174.741 174.900 0.271 0.000 1.350 187 G CA -0.853 44.348 45.100 0.169 0.000 1.039 187 G HN 0.525 nan 8.290 nan 0.000 0.509 188 R N 0.751 121.377 120.500 0.210 0.000 2.481 188 R HA 0.058 4.393 4.340 -0.008 0.000 0.291 188 R C 0.463 176.908 176.300 0.241 0.000 0.934 188 R CA 0.875 57.083 56.100 0.180 0.000 1.116 188 R CB -0.221 30.154 30.300 0.126 0.000 0.895 188 R HN 0.902 nan 8.270 nan 0.000 0.410 189 H N 0.871 119.980 119.070 0.064 0.000 3.054 189 H HA 0.459 5.010 4.556 -0.008 0.000 0.271 189 H C -1.322 174.003 175.328 -0.005 0.000 1.551 189 H CA -0.977 55.081 56.048 0.017 0.000 1.196 189 H CB 1.090 30.830 29.762 -0.037 0.000 1.867 189 H HN 0.697 nan 8.280 nan 0.000 0.637 190 E N 0.730 120.929 120.200 -0.001 0.000 2.430 190 E HA 0.633 4.979 4.350 -0.008 0.000 0.279 190 E C -1.614 174.950 176.600 -0.060 0.000 1.003 190 E CA -0.981 55.368 56.400 -0.086 0.000 0.801 190 E CB 2.770 32.443 29.700 -0.047 0.000 1.313 190 E HN 0.480 nan 8.360 nan 0.000 0.459 191 I N 1.251 121.756 120.570 -0.107 0.000 2.499 191 I HA 0.292 4.458 4.170 -0.008 0.000 0.288 191 I C -1.399 174.644 176.117 -0.123 0.000 1.048 191 I CA -0.811 60.411 61.300 -0.129 0.000 1.062 191 I CB 2.086 39.996 38.000 -0.150 0.000 1.238 191 I HN 0.553 nan 8.210 nan 0.000 0.426 192 D N 6.242 126.578 120.400 -0.108 0.000 2.256 192 D HA 0.546 5.181 4.640 -0.008 0.000 0.240 192 D C -0.799 175.451 176.300 -0.084 0.000 1.062 192 D CA -0.238 53.710 54.000 -0.086 0.000 0.832 192 D CB 1.184 41.947 40.800 -0.061 0.000 1.135 192 D HN 0.364 nan 8.370 nan 0.000 0.484 193 R N 2.622 123.071 120.500 -0.086 0.000 2.740 193 R HA 0.513 4.848 4.340 -0.008 0.000 0.273 193 R C -0.844 175.425 176.300 -0.051 0.000 0.998 193 R CA -1.072 54.981 56.100 -0.078 0.000 0.900 193 R CB 2.387 32.615 30.300 -0.120 0.000 1.223 193 R HN 0.246 nan 8.270 nan 0.000 0.466 194 K N 2.509 122.896 120.400 -0.022 0.000 2.507 194 K HA 0.365 4.681 4.320 -0.008 0.000 0.251 194 K C -1.821 174.798 176.600 0.032 0.000 0.943 194 K CA -0.762 55.534 56.287 0.014 0.000 0.794 194 K CB 1.655 34.171 32.500 0.027 0.000 1.188 194 K HN 0.355 nan 8.250 nan 0.000 0.428 195 L N 3.848 125.112 121.223 0.068 0.000 2.349 195 L HA 0.574 4.910 4.340 -0.008 0.000 0.278 195 L C -1.706 175.266 176.870 0.170 0.000 0.996 195 L CA -0.026 54.876 54.840 0.104 0.000 0.825 195 L CB 1.656 43.764 42.059 0.081 0.000 1.243 195 L HN 0.575 nan 8.230 nan 0.000 0.412 196 D N 3.832 124.326 120.400 0.156 0.000 2.780 196 D HA 0.338 4.973 4.640 -0.008 0.000 0.242 196 D C -0.867 175.538 176.300 0.175 0.000 1.135 196 D CA -0.204 53.896 54.000 0.167 0.000 0.859 196 D CB 2.981 43.852 40.800 0.117 0.000 1.530 196 D HN 0.295 nan 8.370 nan 0.000 0.493 197 V N 2.220 122.256 119.914 0.204 0.000 2.415 197 V HA 0.072 4.188 4.120 -0.008 0.000 0.267 197 V C 1.712 177.876 176.094 0.116 0.000 1.042 197 V CA 0.383 62.790 62.300 0.179 0.000 1.000 197 V CB 0.700 32.656 31.823 0.221 0.000 1.015 197 V HN 0.734 nan 8.190 nan 0.000 0.478 198 T N 0.411 115.005 114.554 0.066 0.000 3.065 198 T HA 0.169 4.515 4.350 -0.008 0.000 0.252 198 T C 0.640 175.324 174.700 -0.027 0.000 1.099 198 T CA 0.429 62.544 62.100 0.025 0.000 1.063 198 T CB 0.330 69.208 68.868 0.016 0.000 0.948 198 T HN 0.575 nan 8.240 nan 0.000 0.506 199 S N 1.096 116.765 115.700 -0.051 0.000 2.556 199 S HA 0.490 4.956 4.470 -0.008 0.000 0.280 199 S C -1.797 172.689 174.600 -0.189 0.000 1.141 199 S CA -0.905 57.202 58.200 -0.154 0.000 0.883 199 S CB 1.064 64.188 63.200 -0.127 0.000 1.103 199 S HN 0.734 nan 8.310 nan 0.000 0.453 200 H N 1.345 120.218 119.070 -0.328 0.000 3.042 200 H HA 0.508 5.060 4.556 -0.007 0.000 0.346 200 H C -1.132 173.937 175.328 -0.431 0.000 1.294 200 H CA -0.925 54.817 56.048 -0.510 0.000 1.141 200 H CB 0.560 29.751 29.762 -0.952 0.000 1.872 200 H HN 0.645 nan 8.280 nan 0.000 0.541 201 N N 0.586 119.122 118.700 -0.273 0.000 2.413 201 N HA 0.095 4.830 4.740 -0.008 0.000 0.266 201 N C 0.750 176.182 175.510 -0.131 0.000 1.238 201 N CA -0.617 52.311 53.050 -0.203 0.000 0.972 201 N CB 1.003 39.405 38.487 -0.141 0.000 1.210 201 N HN 0.514 nan 8.380 nan 0.000 0.547 202 R N -0.133 120.321 120.500 -0.077 0.000 2.136 202 R HA -0.167 4.169 4.340 -0.008 0.000 0.242 202 R C 0.850 177.178 176.300 0.046 0.000 1.131 202 R CA 2.221 58.317 56.100 -0.008 0.000 0.937 202 R CB -1.176 29.115 30.300 -0.015 0.000 0.863 202 R HN 0.888 nan 8.270 nan 0.000 0.435 203 D N -1.497 118.919 120.400 0.026 0.000 2.325 203 D HA -0.067 4.569 4.640 -0.008 0.000 0.225 203 D C -0.448 175.935 176.300 0.137 0.000 1.096 203 D CA -0.464 53.580 54.000 0.074 0.000 0.844 203 D CB -0.325 40.487 40.800 0.021 0.000 0.925 203 D HN 0.335 nan 8.370 nan 0.000 0.513 204 Y N -0.197 120.030 120.300 -0.121 0.000 3.929 204 Y HA -0.294 4.252 4.550 -0.007 0.000 0.225 204 Y C 1.559 177.327 175.900 -0.219 0.000 1.200 204 Y CA 0.962 58.921 58.100 -0.235 0.000 1.791 204 Y CB -2.597 35.706 38.460 -0.261 0.000 1.561 204 Y HN 0.316 nan 8.280 nan 0.000 0.657 205 T N -5.952 108.577 114.554 -0.043 0.000 3.057 205 T HA 0.298 4.643 4.350 -0.008 0.000 0.254 205 T C 0.622 175.284 174.700 -0.063 0.000 1.094 205 T CA 0.714 62.805 62.100 -0.015 0.000 1.088 205 T CB 0.427 69.301 68.868 0.010 0.000 0.934 205 T HN 0.179 nan 8.240 nan 0.000 0.497 206 S N 0.921 116.534 115.700 -0.144 0.000 2.605 206 S HA 0.686 5.151 4.470 -0.008 0.000 0.308 206 S C -0.881 173.546 174.600 -0.287 0.000 1.113 206 S CA -0.660 57.441 58.200 -0.164 0.000 1.049 206 S CB 1.896 65.024 63.200 -0.121 0.000 1.001 206 S HN 0.252 nan 8.310 nan 0.000 0.480 207 V N 3.260 122.966 119.914 -0.346 0.000 2.735 207 V HA 0.526 4.642 4.120 -0.008 0.000 0.310 207 V C -0.441 175.533 176.094 -0.200 0.000 1.061 207 V CA -0.837 61.203 62.300 -0.434 0.000 0.913 207 V CB 2.169 33.367 31.823 -1.042 0.000 1.005 207 V HN 0.782 nan 8.190 nan 0.000 0.428 208 E N 2.584 122.703 120.200 -0.135 0.000 2.199 208 E HA 0.605 4.951 4.350 -0.008 0.000 0.269 208 E C -1.205 175.409 176.600 0.023 0.000 0.899 208 E CA -0.641 55.733 56.400 -0.043 0.000 0.772 208 E CB 2.564 32.234 29.700 -0.051 0.000 1.155 208 E HN 0.625 nan 8.360 nan 0.000 0.408 209 Q N 0.972 120.819 119.800 0.078 0.000 2.413 209 Q HA 0.546 4.881 4.340 -0.008 0.000 0.276 209 Q C -0.972 175.082 176.000 0.090 0.000 1.099 209 Q CA -0.896 54.985 55.803 0.130 0.000 0.814 209 Q CB 2.310 31.182 28.738 0.225 0.000 1.379 209 Q HN 0.715 nan 8.270 nan 0.000 0.436 210 C N -0.655 118.698 119.300 0.089 0.000 2.712 210 C HA 0.846 5.301 4.460 -0.008 0.000 0.308 210 C C -0.709 174.321 174.990 0.067 0.000 1.201 210 C CA -0.512 58.544 59.018 0.062 0.000 1.554 210 C CB 1.620 29.387 27.740 0.045 0.000 2.117 210 C HN 1.047 nan 8.230 nan 0.000 0.480 211 E N 1.415 121.641 120.200 0.045 0.000 2.314 211 E HA 0.708 5.053 4.350 -0.008 0.000 0.272 211 E C -1.696 174.919 176.600 0.025 0.000 0.884 211 E CA -0.670 55.749 56.400 0.032 0.000 0.753 211 E CB 2.034 31.743 29.700 0.015 0.000 1.213 211 E HN 0.861 nan 8.360 nan 0.000 0.432 212 I N 2.503 123.083 120.570 0.018 0.000 2.433 212 I HA 0.754 4.919 4.170 -0.008 0.000 0.292 212 I C -1.665 174.446 176.117 -0.010 0.000 1.001 212 I CA -0.362 60.948 61.300 0.017 0.000 1.119 212 I CB 1.658 39.671 38.000 0.022 0.000 1.289 212 I HN 0.511 nan 8.210 nan 0.000 0.438 213 A N 7.731 130.544 122.820 -0.012 0.000 2.381 213 A HA 0.842 5.157 4.320 -0.008 0.000 0.299 213 A C -1.247 176.301 177.584 -0.061 0.000 1.049 213 A CA -0.360 51.645 52.037 -0.053 0.000 0.715 213 A CB 0.758 19.714 19.000 -0.074 0.000 1.222 213 A HN 0.685 nan 8.150 nan 0.000 0.428 214 I N 2.234 122.747 120.570 -0.094 0.000 2.468 214 I HA 0.499 4.665 4.170 -0.008 0.000 0.284 214 I C 0.540 176.542 176.117 -0.193 0.000 1.038 214 I CA -0.115 61.114 61.300 -0.117 0.000 1.083 214 I CB 1.918 39.878 38.000 -0.067 0.000 1.223 214 I HN 0.787 nan 8.210 nan 0.000 0.443 215 A N 7.605 130.213 122.820 -0.353 0.000 2.371 215 A HA 0.858 5.173 4.320 -0.008 0.000 0.257 215 A C -0.013 177.382 177.584 -0.314 0.000 1.089 215 A CA -0.112 51.640 52.037 -0.474 0.000 0.794 215 A CB 0.438 18.693 19.000 -1.241 0.000 1.029 215 A HN 0.832 nan 8.150 nan 0.000 0.488 216 R N 1.570 121.948 120.500 -0.204 0.000 2.690 216 R HA 0.335 4.670 4.340 -0.008 0.000 0.269 216 R C -1.336 174.909 176.300 -0.092 0.000 1.037 216 R CA -0.940 55.074 56.100 -0.144 0.000 0.877 216 R CB 0.471 30.733 30.300 -0.063 0.000 1.255 216 R HN 0.729 nan 8.270 nan 0.000 0.467 217 H N 0.707 119.789 119.070 0.021 0.000 2.871 217 H HA 0.131 4.682 4.556 -0.008 0.000 0.355 217 H C -0.111 175.243 175.328 0.043 0.000 1.092 217 H CA 0.588 56.665 56.048 0.048 0.000 1.420 217 H CB 1.188 30.969 29.762 0.031 0.000 1.400 217 H HN 0.429 nan 8.280 nan 0.000 0.604 218 S N 2.527 118.342 115.700 0.193 0.000 2.646 218 S HA 0.251 4.717 4.470 -0.008 0.000 0.276 218 S C 0.440 175.094 174.600 0.089 0.000 1.222 218 S CA -0.898 57.366 58.200 0.107 0.000 1.014 218 S CB 0.995 64.245 63.200 0.084 0.000 0.991 218 S HN 0.434 nan 8.310 nan 0.000 0.533 219 L N 0.000 121.254 121.223 0.051 0.000 2.949 219 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 219 L CA 0.000 54.859 54.840 0.032 0.000 0.813 219 L CB 0.000 42.072 42.059 0.021 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502