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 3kcc_1_B DATA FIRST_RESID 9 DATA SEQUENCE PTLEWFLSHC HIHKYPSKST LIHQGEKAET LYYIVKGSVA VLIKDEEGKE DATA SEQUENCE MILSYLNQGD FIGELGLFEE GQERSAWVRA KTACEVAEIS YKKFRQLIQV DATA SEQUENCE NPDILMRLSA QMARRLQVTS EKVGNLAFLL VTGRIAQTLL NLAKQPDAMT DATA SEQUENCE HPDGMQIKIT RQEIGQIVGC SRETVGRILK MLEDQNLISA HGKTIVVY 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.422 177.300 0.204 0.000 1.155 9 P CA 0.000 63.178 63.100 0.129 0.000 0.800 9 P CB 0.000 31.754 31.700 0.090 0.000 0.726 10 T N -0.197 114.483 114.554 0.209 0.000 2.904 10 T HA -0.007 4.339 4.350 -0.005 0.000 0.267 10 T C 1.999 176.969 174.700 0.449 0.000 1.059 10 T CA 2.086 64.398 62.100 0.353 0.000 1.137 10 T CB -0.748 68.266 68.868 0.244 0.000 0.879 10 T HN 0.202 nan 8.240 nan 0.000 0.467 11 L N 1.129 122.520 121.223 0.280 0.000 2.056 11 L HA 0.282 4.618 4.340 -0.005 0.000 0.207 11 L C 2.938 179.934 176.870 0.210 0.000 1.078 11 L CA 2.734 57.710 54.840 0.227 0.000 0.749 11 L CB -2.220 39.920 42.059 0.135 0.000 0.901 11 L HN 0.719 nan 8.230 nan 0.000 0.433 12 E N -0.985 119.330 120.200 0.192 0.000 2.058 12 E HA -0.359 3.988 4.350 -0.005 0.000 0.194 12 E C 1.933 178.647 176.600 0.191 0.000 0.997 12 E CA 1.786 58.275 56.400 0.148 0.000 0.801 12 E CB -1.415 28.367 29.700 0.136 0.000 0.746 12 E HN 0.995 nan 8.360 nan 0.000 0.450 13 W N 0.446 121.812 121.300 0.110 0.000 2.333 13 W HA -0.148 4.508 4.660 -0.006 0.000 0.316 13 W C 2.085 178.767 176.519 0.272 0.000 1.215 13 W CA 2.395 59.836 57.345 0.160 0.000 1.278 13 W CB -0.781 28.773 29.460 0.156 0.000 1.154 13 W HN 0.317 nan 8.180 nan 0.000 0.486 14 F N 1.122 120.958 119.950 -0.191 0.000 2.095 14 F HA -0.235 4.290 4.527 -0.004 0.000 0.298 14 F C 2.075 177.756 175.800 -0.198 0.000 1.104 14 F CA 2.435 60.183 58.000 -0.420 0.000 1.232 14 F CB -1.007 37.889 39.000 -0.174 0.000 0.987 14 F HN -0.074 nan 8.300 nan 0.000 0.475 15 L N 0.400 121.354 121.223 -0.449 0.000 2.191 15 L HA -0.204 4.133 4.340 -0.005 0.000 0.212 15 L C 2.679 179.344 176.870 -0.342 0.000 1.103 15 L CA 1.368 55.898 54.840 -0.515 0.000 0.769 15 L CB -0.926 40.989 42.059 -0.240 0.000 0.908 15 L HN 0.399 nan 8.230 nan 0.000 0.438 16 S N -1.879 113.675 115.700 -0.243 0.000 2.474 16 S HA -0.174 4.293 4.470 -0.005 0.000 0.235 16 S C 1.576 175.947 174.600 -0.382 0.000 0.997 16 S CA 0.709 58.755 58.200 -0.256 0.000 0.949 16 S CB -0.492 62.581 63.200 -0.211 0.000 0.766 16 S HN 0.512 nan 8.310 nan 0.000 0.517 17 H N -0.568 118.301 119.070 -0.335 0.000 2.551 17 H HA 0.364 4.917 4.556 -0.004 0.000 0.271 17 H C 0.009 175.176 175.328 -0.268 0.000 0.984 17 H CA -0.242 55.640 56.048 -0.278 0.000 1.164 17 H CB 0.043 29.618 29.762 -0.312 0.000 1.437 17 H HN 0.419 nan 8.280 nan 0.000 0.550 18 C N 0.376 119.527 119.300 -0.247 0.000 2.399 18 C HA 0.564 5.021 4.460 -0.005 0.000 0.348 18 C C 1.089 176.000 174.990 -0.132 0.000 1.183 18 C CA -0.461 58.423 59.018 -0.224 0.000 2.023 18 C CB 0.641 28.163 27.740 -0.363 0.000 2.361 18 C HN 0.714 nan 8.230 nan 0.000 0.521 19 H N 1.076 120.098 119.070 -0.079 0.000 2.488 19 H HA 0.756 5.309 4.556 -0.005 0.000 0.322 19 H C -0.656 174.673 175.328 0.000 0.000 1.078 19 H CA -0.469 55.555 56.048 -0.039 0.000 1.260 19 H CB 0.479 30.227 29.762 -0.023 0.000 1.425 19 H HN 0.695 nan 8.280 nan 0.000 0.471 20 I N 2.741 123.314 120.570 0.006 0.000 2.359 20 I HA 0.590 4.756 4.170 -0.005 0.000 0.294 20 I C 0.772 176.920 176.117 0.051 0.000 0.987 20 I CA -0.427 60.902 61.300 0.048 0.000 1.225 20 I CB 0.868 38.888 38.000 0.034 0.000 1.366 20 I HN 0.996 nan 8.210 nan 0.000 0.466 21 H N 4.784 123.914 119.070 0.101 0.000 2.797 21 H HA 0.692 5.245 4.556 -0.005 0.000 0.372 21 H C -1.143 174.186 175.328 0.001 0.000 1.168 21 H CA -1.123 54.927 56.048 0.003 0.000 1.163 21 H CB 1.660 31.383 29.762 -0.066 0.000 1.778 21 H HN 0.579 nan 8.280 nan 0.000 0.551 22 K N 0.732 121.039 120.400 -0.155 0.000 2.164 22 K HA 0.543 4.860 4.320 -0.005 0.000 0.258 22 K C -1.670 174.760 176.600 -0.283 0.000 0.951 22 K CA -0.446 55.792 56.287 -0.081 0.000 0.844 22 K CB 1.730 34.204 32.500 -0.044 0.000 1.099 22 K HN 0.637 nan 8.250 nan 0.000 0.435 23 Y N 1.697 121.995 120.300 -0.004 0.000 2.329 23 Y HA 0.268 4.815 4.550 -0.005 0.000 0.328 23 Y C -2.331 173.563 175.900 -0.011 0.000 0.992 23 Y CA -2.430 55.664 58.100 -0.010 0.000 1.151 23 Y CB 1.615 40.058 38.460 -0.028 0.000 1.150 23 Y HN 0.458 nan 8.280 nan 0.000 0.450 24 P HA 0.027 nan 4.420 nan 0.000 0.272 24 P C -0.019 177.321 177.300 0.066 0.000 1.240 24 P CA -0.395 62.742 63.100 0.063 0.000 0.791 24 P CB 0.846 32.567 31.700 0.034 0.000 0.978 25 S N 1.266 116.990 115.700 0.039 0.000 2.561 25 S HA -0.055 4.412 4.470 -0.005 0.000 0.294 25 S C 0.595 175.210 174.600 0.024 0.000 1.294 25 S CA 0.614 58.829 58.200 0.026 0.000 1.055 25 S CB -0.807 62.401 63.200 0.014 0.000 0.819 25 S HN 0.515 nan 8.310 nan 0.000 0.503 26 K N 0.072 120.481 120.400 0.016 0.000 3.587 26 K HA -0.164 4.153 4.320 -0.005 0.000 0.294 26 K C 0.208 176.815 176.600 0.012 0.000 1.279 26 K CA 1.165 57.456 56.287 0.006 0.000 1.004 26 K CB -2.519 29.982 32.500 0.001 0.000 1.276 26 K HN 0.882 nan 8.250 nan 0.000 0.459 27 S N 0.872 116.595 115.700 0.039 0.000 2.576 27 S HA 0.288 4.755 4.470 -0.005 0.000 0.276 27 S C 0.236 174.855 174.600 0.032 0.000 1.339 27 S CA -0.445 57.795 58.200 0.067 0.000 1.039 27 S CB 1.561 64.842 63.200 0.134 0.000 0.902 27 S HN 0.124 nan 8.310 nan 0.000 0.516 28 T N 3.777 118.346 114.554 0.025 0.000 2.743 28 T HA 0.311 4.658 4.350 -0.005 0.000 0.293 28 T C 0.914 175.550 174.700 -0.108 0.000 0.945 28 T CA -0.477 61.574 62.100 -0.082 0.000 1.030 28 T CB 0.676 69.429 68.868 -0.191 0.000 0.912 28 T HN 0.480 nan 8.240 nan 0.000 0.483 29 L N 3.901 124.989 121.223 -0.225 0.000 2.162 29 L HA 0.380 4.717 4.340 -0.005 0.000 0.205 29 L C 0.503 177.186 176.870 -0.312 0.000 1.086 29 L CA 1.293 55.898 54.840 -0.393 0.000 0.778 29 L CB -0.021 41.629 42.059 -0.682 0.000 0.928 29 L HN 0.603 nan 8.230 nan 0.000 0.446 30 I N -1.484 118.923 120.570 -0.272 0.000 2.607 30 I HA 0.215 4.382 4.170 -0.005 0.000 0.290 30 I C -0.858 175.085 176.117 -0.289 0.000 1.129 30 I CA -0.592 60.596 61.300 -0.187 0.000 1.042 30 I CB 1.834 39.736 38.000 -0.165 0.000 1.242 30 I HN 0.000 nan 8.210 nan 0.000 0.421 31 H N 3.601 122.517 119.070 -0.256 0.000 2.467 31 H HA 0.193 4.745 4.556 -0.005 0.000 0.326 31 H C -0.333 174.443 175.328 -0.920 0.000 1.094 31 H CA -0.521 55.067 56.048 -0.767 0.000 1.253 31 H CB 2.005 31.462 29.762 -0.508 0.000 1.439 31 H HN 0.462 nan 8.280 nan 0.000 0.479 32 Q N 1.883 120.806 119.800 -1.461 0.000 2.286 32 Q HA 0.207 4.544 4.340 -0.005 0.000 0.290 32 Q C 1.127 176.846 176.000 -0.467 0.000 1.049 32 Q CA 0.598 55.906 55.803 -0.825 0.000 0.923 32 Q CB 0.122 28.373 28.738 -0.811 0.000 1.183 32 Q HN 1.107 nan 8.270 nan 0.000 0.383 33 G N 2.651 111.304 108.800 -0.245 0.000 2.232 33 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.226 33 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.226 33 G C 0.062 174.901 174.900 -0.102 0.000 0.996 33 G CA 0.148 45.167 45.100 -0.134 0.000 0.626 33 G HN 0.725 nan 8.290 nan 0.000 0.509 34 E N 1.405 121.532 120.200 -0.122 0.000 2.418 34 E HA 0.398 4.745 4.350 -0.005 0.000 0.261 34 E C 0.794 177.368 176.600 -0.043 0.000 1.070 34 E CA 0.304 56.659 56.400 -0.074 0.000 0.931 34 E CB 0.569 30.234 29.700 -0.058 0.000 0.954 34 E HN 0.455 nan 8.360 nan 0.000 0.439 35 K N 0.157 120.539 120.400 -0.029 0.000 2.412 35 K HA 0.357 4.674 4.320 -0.005 0.000 0.281 35 K C -0.368 176.223 176.600 -0.015 0.000 1.027 35 K CA -0.333 55.946 56.287 -0.013 0.000 0.989 35 K CB 1.026 33.518 32.500 -0.013 0.000 0.935 35 K HN 0.540 nan 8.250 nan 0.000 0.475 36 A N 2.642 125.472 122.820 0.017 0.000 2.269 36 A HA 0.411 4.728 4.320 -0.005 0.000 0.302 36 A C 0.271 177.816 177.584 -0.065 0.000 1.266 36 A CA -0.633 51.415 52.037 0.018 0.000 0.894 36 A CB -0.087 19.010 19.000 0.162 0.000 1.147 36 A HN 0.978 nan 8.150 nan 0.000 0.537 37 E N 1.065 121.020 120.200 -0.408 0.000 2.702 37 E HA 0.121 4.468 4.350 -0.005 0.000 0.225 37 E C -0.735 175.220 176.600 -1.075 0.000 0.942 37 E CA 0.135 56.187 56.400 -0.580 0.000 1.210 37 E CB 1.249 30.815 29.700 -0.223 0.000 1.143 37 E HN 0.575 nan 8.360 nan 0.000 0.544 38 T N 1.163 114.971 114.554 -1.243 0.000 2.933 38 T HA 0.439 4.786 4.350 -0.005 0.000 0.305 38 T C -1.484 172.770 174.700 -0.744 0.000 1.092 38 T CA -0.603 60.968 62.100 -0.881 0.000 1.008 38 T CB 2.125 70.637 68.868 -0.593 0.000 1.102 38 T HN -0.023 nan 8.240 nan 0.000 0.469 39 L N 3.326 124.284 121.223 -0.442 0.000 2.317 39 L HA 0.716 5.053 4.340 -0.005 0.000 0.281 39 L C -1.647 175.054 176.870 -0.283 0.000 1.024 39 L CA -0.345 54.393 54.840 -0.171 0.000 0.810 39 L CB 0.573 42.566 42.059 -0.109 0.000 1.240 39 L HN 0.624 nan 8.230 nan 0.000 0.427 40 Y N 3.899 124.274 120.300 0.125 0.000 2.528 40 Y HA 0.545 5.092 4.550 -0.005 0.000 0.335 40 Y C -1.123 174.926 175.900 0.247 0.000 1.093 40 Y CA -0.302 57.885 58.100 0.145 0.000 1.134 40 Y CB 1.668 40.150 38.460 0.037 0.000 1.253 40 Y HN 0.560 nan 8.280 nan 0.000 0.478 41 Y N 1.895 122.330 120.300 0.225 0.000 2.396 41 Y HA 0.537 5.084 4.550 -0.006 0.000 0.332 41 Y C -1.265 174.643 175.900 0.013 0.000 1.034 41 Y CA -1.247 56.870 58.100 0.027 0.000 1.057 41 Y CB 1.004 39.494 38.460 0.049 0.000 1.220 41 Y HN 0.526 nan 8.280 nan 0.000 0.440 42 I N 7.702 127.930 120.570 -0.571 0.000 2.347 42 I HA 0.064 4.231 4.170 -0.005 0.000 0.294 42 I C 0.550 176.434 176.117 -0.388 0.000 1.090 42 I CA -0.089 60.991 61.300 -0.367 0.000 1.314 42 I CB 0.784 38.609 38.000 -0.292 0.000 1.423 42 I HN 0.643 nan 8.210 nan 0.000 0.503 43 V N 5.806 125.686 119.914 -0.056 0.000 2.407 43 V HA -0.024 4.093 4.120 -0.005 0.000 0.245 43 V C 0.942 177.044 176.094 0.014 0.000 1.041 43 V CA 1.472 63.814 62.300 0.070 0.000 1.040 43 V CB -0.447 31.461 31.823 0.142 0.000 0.671 43 V HN 0.669 nan 8.190 nan 0.000 0.455 44 K N -1.507 118.892 120.400 -0.001 0.000 2.523 44 K HA 0.559 4.876 4.320 -0.005 0.000 0.257 44 K C -0.261 176.330 176.600 -0.016 0.000 0.932 44 K CA 0.212 56.495 56.287 -0.005 0.000 0.812 44 K CB 2.474 34.984 32.500 0.017 0.000 1.326 44 K HN 0.330 nan 8.250 nan 0.000 0.433 45 G N 0.681 109.466 108.800 -0.025 0.000 2.434 45 G HA2 -0.056 3.901 3.960 -0.005 0.000 0.671 45 G HA3 -0.056 3.901 3.960 -0.005 0.000 0.671 45 G C -1.269 173.605 174.900 -0.043 0.000 1.280 45 G CA -0.466 44.618 45.100 -0.026 0.000 0.975 45 G HN 0.770 nan 8.290 nan 0.000 0.510 46 S N -1.639 114.041 115.700 -0.035 0.000 2.569 46 S HA 0.954 5.421 4.470 -0.005 0.000 0.280 46 S C -0.228 174.368 174.600 -0.006 0.000 1.111 46 S CA 0.132 58.316 58.200 -0.026 0.000 0.887 46 S CB 1.968 65.146 63.200 -0.037 0.000 1.095 46 S HN 2.386 nan 8.310 nan 0.000 0.476 47 V N -1.860 118.069 119.914 0.025 0.000 3.130 47 V HA 1.039 5.156 4.120 -0.005 0.000 0.310 47 V C -0.356 175.809 176.094 0.117 0.000 1.158 47 V CA -1.007 61.308 62.300 0.026 0.000 1.029 47 V CB 1.155 32.944 31.823 -0.056 0.000 1.057 47 V HN 1.563 nan 8.190 nan 0.000 0.436 48 A N 1.384 124.240 122.820 0.060 0.000 2.342 48 A HA 0.865 5.182 4.320 -0.005 0.000 0.323 48 A C -0.662 176.882 177.584 -0.066 0.000 1.125 48 A CA -0.727 51.290 52.037 -0.034 0.000 0.785 48 A CB 1.662 20.622 19.000 -0.066 0.000 1.221 48 A HN 1.343 nan 8.150 nan 0.000 0.463 49 V N 3.108 122.961 119.914 -0.102 0.000 2.407 49 V HA 0.502 4.619 4.120 -0.005 0.000 0.278 49 V C -0.502 175.559 176.094 -0.055 0.000 1.037 49 V CA -0.059 62.209 62.300 -0.053 0.000 0.900 49 V CB 0.665 32.462 31.823 -0.043 0.000 0.983 49 V HN 0.720 nan 8.190 nan 0.000 0.459 50 L N 6.232 127.469 121.223 0.024 0.000 2.388 50 L HA 0.722 5.059 4.340 -0.005 0.000 0.264 50 L C -0.384 176.567 176.870 0.135 0.000 0.998 50 L CA -0.383 54.477 54.840 0.033 0.000 0.817 50 L CB 2.064 44.122 42.059 -0.001 0.000 1.338 50 L HN 0.642 nan 8.230 nan 0.000 0.414 51 I N -1.730 118.892 120.570 0.086 0.000 2.957 51 I HA 0.719 4.886 4.170 -0.005 0.000 0.310 51 I C -0.988 175.176 176.117 0.078 0.000 1.063 51 I CA -0.862 60.517 61.300 0.132 0.000 1.033 51 I CB 2.227 40.272 38.000 0.074 0.000 1.230 51 I HN 0.464 nan 8.210 nan 0.000 0.447 52 K N 1.683 122.145 120.400 0.103 0.000 2.385 52 K HA 0.398 4.715 4.320 -0.005 0.000 0.248 52 K C -1.400 175.225 176.600 0.041 0.000 0.955 52 K CA -0.819 55.493 56.287 0.042 0.000 0.816 52 K CB 1.994 34.515 32.500 0.034 0.000 1.250 52 K HN 0.793 nan 8.250 nan 0.000 0.434 53 D N -0.224 120.184 120.400 0.014 0.000 2.549 53 D HA -0.020 4.617 4.640 -0.005 0.000 0.270 53 D C 0.670 176.979 176.300 0.015 0.000 1.181 53 D CA -0.471 53.538 54.000 0.015 0.000 1.070 53 D CB 0.489 41.291 40.800 0.003 0.000 1.154 53 D HN 0.663 nan 8.370 nan 0.000 0.602 54 E N -1.500 118.708 120.200 0.013 0.000 2.409 54 E HA -0.171 4.176 4.350 -0.005 0.000 0.198 54 E C 0.927 177.530 176.600 0.005 0.000 1.024 54 E CA 0.728 57.136 56.400 0.013 0.000 0.861 54 E CB -0.112 29.595 29.700 0.012 0.000 0.788 54 E HN 0.283 nan 8.360 nan 0.000 0.521 55 E N -0.288 119.911 120.200 -0.002 0.000 2.476 55 E HA 0.210 4.557 4.350 -0.005 0.000 0.196 55 E C 1.065 177.654 176.600 -0.018 0.000 1.029 55 E CA 0.583 56.978 56.400 -0.009 0.000 0.896 55 E CB -0.034 29.660 29.700 -0.010 0.000 1.012 55 E HN 0.653 nan 8.360 nan 0.000 0.475 56 G N 1.178 109.965 108.800 -0.022 0.000 2.179 56 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.260 56 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.260 56 G C 0.347 175.215 174.900 -0.054 0.000 0.977 56 G CA 0.501 45.575 45.100 -0.044 0.000 0.641 56 G HN 0.454 nan 8.290 nan 0.000 0.533 57 K N 1.066 121.443 120.400 -0.038 0.000 2.412 57 K HA 0.394 4.711 4.320 -0.005 0.000 0.281 57 K C 0.323 176.896 176.600 -0.045 0.000 1.027 57 K CA 0.293 56.557 56.287 -0.039 0.000 0.989 57 K CB 0.576 33.060 32.500 -0.027 0.000 0.935 57 K HN 0.446 nan 8.250 nan 0.000 0.475 58 E N 2.426 122.592 120.200 -0.057 0.000 2.195 58 E HA 0.301 4.648 4.350 -0.005 0.000 0.271 58 E C -0.937 175.632 176.600 -0.051 0.000 0.923 58 E CA -0.715 55.647 56.400 -0.064 0.000 0.790 58 E CB 1.923 31.565 29.700 -0.097 0.000 1.155 58 E HN 0.381 nan 8.360 nan 0.000 0.402 59 M N 3.557 123.131 119.600 -0.044 0.000 2.393 59 M HA 0.432 4.909 4.480 -0.005 0.000 0.316 59 M C -1.567 174.690 176.300 -0.071 0.000 1.087 59 M CA -0.516 54.754 55.300 -0.050 0.000 0.937 59 M CB 1.126 33.704 32.600 -0.036 0.000 1.668 59 M HN 0.483 nan 8.290 nan 0.000 0.438 60 I N 5.852 126.357 120.570 -0.109 0.000 2.337 60 I HA 0.070 4.237 4.170 -0.005 0.000 0.291 60 I C 0.565 176.587 176.117 -0.157 0.000 1.046 60 I CA -0.088 61.103 61.300 -0.182 0.000 1.324 60 I CB 1.035 38.841 38.000 -0.323 0.000 1.409 60 I HN 0.882 nan 8.210 nan 0.000 0.494 61 L N 4.257 125.403 121.223 -0.128 0.000 2.162 61 L HA 0.085 4.422 4.340 -0.005 0.000 0.205 61 L C 0.881 177.687 176.870 -0.107 0.000 1.086 61 L CA 0.830 55.617 54.840 -0.088 0.000 0.778 61 L CB 0.008 42.038 42.059 -0.049 0.000 0.928 61 L HN 0.630 nan 8.230 nan 0.000 0.446 62 S N -2.496 113.104 115.700 -0.166 0.000 2.565 62 S HA 0.420 4.887 4.470 -0.005 0.000 0.274 62 S C -1.669 172.793 174.600 -0.229 0.000 1.144 62 S CA -0.664 57.451 58.200 -0.141 0.000 0.849 62 S CB 0.778 63.953 63.200 -0.042 0.000 1.103 62 S HN -0.027 nan 8.310 nan 0.000 0.455 63 Y N 2.287 122.581 120.300 -0.011 0.000 2.334 63 Y HA 0.675 5.222 4.550 -0.005 0.000 0.328 63 Y C 0.271 176.158 175.900 -0.022 0.000 1.130 63 Y CA -0.512 57.576 58.100 -0.020 0.000 1.163 63 Y CB 1.075 39.524 38.460 -0.020 0.000 1.207 63 Y HN 0.505 nan 8.280 nan 0.000 0.471 64 L N 3.312 124.612 121.223 0.129 0.000 2.323 64 L HA 0.591 4.928 4.340 -0.005 0.000 0.265 64 L C -0.499 176.378 176.870 0.012 0.000 1.012 64 L CA -0.892 53.975 54.840 0.047 0.000 0.820 64 L CB 2.031 44.094 42.059 0.007 0.000 1.334 64 L HN 0.684 nan 8.230 nan 0.000 0.427 65 N N -0.213 118.468 118.700 -0.032 0.000 3.102 65 N HA 0.178 4.915 4.740 -0.005 0.000 0.299 65 N C -1.360 174.081 175.510 -0.114 0.000 1.482 65 N CA -0.768 52.249 53.050 -0.055 0.000 0.785 65 N CB 1.344 39.810 38.487 -0.034 0.000 1.680 65 N HN 0.533 nan 8.380 nan 0.000 0.594 66 Q N 0.102 119.838 119.800 -0.106 0.000 2.283 66 Q HA 0.186 4.523 4.340 -0.005 0.000 0.301 66 Q C 0.673 176.565 176.000 -0.181 0.000 1.063 66 Q CA 1.493 57.208 55.803 -0.145 0.000 0.952 66 Q CB -0.110 28.587 28.738 -0.069 0.000 1.166 66 Q HN 0.855 nan 8.270 nan 0.000 0.381 67 G N 3.513 112.091 108.800 -0.370 0.000 2.194 67 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.236 67 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.236 67 G C -0.407 174.235 174.900 -0.431 0.000 0.987 67 G CA 0.076 44.984 45.100 -0.321 0.000 0.635 67 G HN 0.700 nan 8.290 nan 0.000 0.520 68 D N 0.437 120.574 120.400 -0.439 0.000 2.264 68 D HA 0.535 5.172 4.640 -0.005 0.000 0.250 68 D C 0.385 176.481 176.300 -0.340 0.000 1.113 68 D CA -0.150 53.700 54.000 -0.250 0.000 0.871 68 D CB 0.591 41.329 40.800 -0.104 0.000 1.167 68 D HN 0.070 nan 8.370 nan 0.000 0.447 69 F N 1.896 121.841 119.950 -0.009 0.000 2.418 69 F HA 0.298 4.823 4.527 -0.003 0.000 0.341 69 F C 1.040 176.862 175.800 0.037 0.000 1.120 69 F CA -0.386 57.654 58.000 0.068 0.000 1.232 69 F CB 0.542 39.583 39.000 0.068 0.000 1.175 69 F HN 0.165 nan 8.300 nan 0.000 0.569 70 I N -1.423 119.310 120.570 0.272 0.000 2.865 70 I HA 0.787 4.954 4.170 -0.005 0.000 0.302 70 I C 0.354 176.634 176.117 0.271 0.000 1.140 70 I CA -1.158 60.255 61.300 0.189 0.000 1.021 70 I CB 2.103 40.139 38.000 0.059 0.000 1.233 70 I HN 0.696 nan 8.210 nan 0.000 0.427 71 G N 2.972 111.894 108.800 0.204 0.000 2.176 71 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.252 71 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.252 71 G C 0.623 175.657 174.900 0.223 0.000 1.024 71 G CA 0.552 45.794 45.100 0.236 0.000 0.755 71 G HN 1.048 nan 8.290 nan 0.000 0.507 72 E N 0.012 120.298 120.200 0.142 0.000 2.371 72 E HA 0.060 4.407 4.350 -0.005 0.000 0.194 72 E C 2.315 178.923 176.600 0.013 0.000 1.012 72 E CA 0.501 56.921 56.400 0.034 0.000 0.860 72 E CB -0.303 29.397 29.700 0.000 0.000 0.811 72 E HN 0.580 nan 8.360 nan 0.000 0.502 73 L N 0.611 121.888 121.223 0.090 0.000 2.376 73 L HA 0.094 4.431 4.340 -0.005 0.000 0.219 73 L C 2.215 179.131 176.870 0.077 0.000 1.133 73 L CA 0.977 55.881 54.840 0.107 0.000 0.816 73 L CB -0.237 41.874 42.059 0.086 0.000 0.933 73 L HN 0.212 nan 8.230 nan 0.000 0.449 74 G N -0.513 108.314 108.800 0.044 0.000 3.042 74 G HA2 -0.043 3.914 3.960 -0.005 0.000 0.212 74 G HA3 -0.043 3.914 3.960 -0.005 0.000 0.212 74 G C 1.372 175.997 174.900 -0.458 0.000 1.166 74 G CA -0.249 44.859 45.100 0.013 0.000 0.767 74 G HN 0.165 nan 8.290 nan 0.000 0.546 75 L N -0.442 120.182 121.223 -0.997 0.000 2.191 75 L HA 0.207 4.544 4.340 -0.005 0.000 0.212 75 L C 1.626 177.875 176.870 -1.034 0.000 1.103 75 L CA 1.583 55.420 54.840 -1.672 0.000 0.769 75 L CB -0.373 40.689 42.059 -1.662 0.000 0.908 75 L HN 0.219 nan 8.230 nan 0.000 0.438 76 F N -0.130 119.653 119.950 -0.278 0.000 2.695 76 F HA 0.472 4.996 4.527 -0.004 0.000 0.303 76 F C 1.065 176.808 175.800 -0.095 0.000 1.091 76 F CA 0.484 58.394 58.000 -0.151 0.000 1.300 76 F CB -0.348 38.585 39.000 -0.110 0.000 1.071 76 F HN 0.057 nan 8.300 nan 0.000 0.578 77 E N 0.692 120.910 120.200 0.031 0.000 2.311 77 E HA 0.591 4.938 4.350 -0.005 0.000 0.281 77 E C -0.616 175.998 176.600 0.023 0.000 0.905 77 E CA -0.299 56.121 56.400 0.035 0.000 0.778 77 E CB 0.211 29.942 29.700 0.052 0.000 1.240 77 E HN 0.206 nan 8.360 nan 0.000 0.410 78 E N -0.537 119.681 120.200 0.030 0.000 2.392 78 E HA 0.581 4.928 4.350 -0.005 0.000 0.259 78 E C 1.287 177.913 176.600 0.044 0.000 1.108 78 E CA 0.219 56.647 56.400 0.047 0.000 0.916 78 E CB 0.703 30.428 29.700 0.042 0.000 0.989 78 E HN 2.402 nan 8.360 nan 0.000 0.432 79 G N 0.608 109.438 108.800 0.050 0.000 2.176 79 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.252 79 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.252 79 G C 0.255 175.176 174.900 0.035 0.000 1.024 79 G CA 0.603 45.725 45.100 0.036 0.000 0.755 79 G HN 0.705 nan 8.290 nan 0.000 0.507 80 Q N -0.459 119.371 119.800 0.050 0.000 2.204 80 Q HA 0.590 4.927 4.340 -0.005 0.000 0.254 80 Q C 0.069 176.092 176.000 0.038 0.000 0.981 80 Q CA -0.670 55.159 55.803 0.043 0.000 0.897 80 Q CB 1.508 30.278 28.738 0.053 0.000 1.273 80 Q HN 0.541 nan 8.270 nan 0.000 0.464 81 E N 1.113 121.324 120.200 0.019 0.000 2.248 81 E HA 0.278 4.625 4.350 -0.005 0.000 0.272 81 E C -0.645 175.950 176.600 -0.008 0.000 1.008 81 E CA -0.928 55.470 56.400 -0.004 0.000 0.856 81 E CB 1.038 30.724 29.700 -0.023 0.000 1.120 81 E HN 0.166 nan 8.360 nan 0.000 0.397 82 R N 1.109 121.588 120.500 -0.035 0.000 2.538 82 R HA -0.021 4.315 4.340 -0.005 0.000 0.282 82 R C 0.967 177.216 176.300 -0.085 0.000 1.009 82 R CA 0.195 56.263 56.100 -0.053 0.000 1.063 82 R CB 0.203 30.443 30.300 -0.101 0.000 0.945 82 R HN 0.643 nan 8.270 nan 0.000 0.414 83 S N 0.573 116.243 115.700 -0.050 0.000 2.558 83 S HA 0.269 4.736 4.470 -0.005 0.000 0.217 83 S C 0.605 175.170 174.600 -0.057 0.000 0.975 83 S CA 0.219 58.394 58.200 -0.042 0.000 0.912 83 S CB 0.404 63.600 63.200 -0.007 0.000 0.776 83 S HN 0.730 nan 8.310 nan 0.000 0.526 84 A N -0.249 122.510 122.820 -0.102 0.000 2.566 84 A HA 0.592 4.909 4.320 -0.005 0.000 0.290 84 A C -1.946 175.544 177.584 -0.157 0.000 1.071 84 A CA -1.140 50.854 52.037 -0.071 0.000 0.658 84 A CB -0.023 18.981 19.000 0.008 0.000 1.285 84 A HN 0.382 nan 8.150 nan 0.000 0.427 85 W N 0.234 121.502 121.300 -0.053 0.000 2.316 85 W HA 0.550 5.207 4.660 -0.004 0.000 0.321 85 W C -0.258 176.189 176.519 -0.120 0.000 1.203 85 W CA -0.113 57.175 57.345 -0.097 0.000 1.214 85 W CB 1.513 30.914 29.460 -0.098 0.000 1.169 85 W HN 0.390 nan 8.180 nan 0.000 0.561 86 V N 4.626 124.572 119.914 0.052 0.000 2.443 86 V HA 0.505 4.622 4.120 -0.005 0.000 0.293 86 V C -0.132 175.917 176.094 -0.074 0.000 1.021 86 V CA -1.299 60.976 62.300 -0.041 0.000 0.848 86 V CB 1.191 32.939 31.823 -0.125 0.000 0.998 86 V HN 0.482 nan 8.190 nan 0.000 0.424 87 R N 2.896 123.364 120.500 -0.053 0.000 2.599 87 R HA 0.743 5.080 4.340 -0.005 0.000 0.295 87 R C -0.217 176.052 176.300 -0.052 0.000 0.963 87 R CA -0.697 55.369 56.100 -0.057 0.000 0.883 87 R CB 2.415 32.691 30.300 -0.039 0.000 1.171 87 R HN 0.778 nan 8.270 nan 0.000 0.450 88 A N 2.876 125.663 122.820 -0.056 0.000 2.492 88 A HA 0.081 4.397 4.320 -0.005 0.000 0.254 88 A C 0.842 178.427 177.584 0.001 0.000 1.091 88 A CA 0.200 52.217 52.037 -0.033 0.000 0.768 88 A CB 0.348 19.345 19.000 -0.005 0.000 1.028 88 A HN 0.769 nan 8.150 nan 0.000 0.498 89 K N 0.809 121.217 120.400 0.014 0.000 2.020 89 K HA -0.006 4.311 4.320 -0.005 0.000 0.206 89 K C 1.182 177.785 176.600 0.005 0.000 1.038 89 K CA 1.678 57.979 56.287 0.024 0.000 0.947 89 K CB -0.194 32.328 32.500 0.036 0.000 0.744 89 K HN 0.911 nan 8.250 nan 0.000 0.442 90 T N -1.109 113.443 114.554 -0.004 0.000 2.884 90 T HA 0.563 4.910 4.350 -0.005 0.000 0.277 90 T C 0.075 174.782 174.700 0.012 0.000 0.976 90 T CA -0.975 61.124 62.100 -0.002 0.000 0.956 90 T CB 1.437 70.298 68.868 -0.012 0.000 1.113 90 T HN 0.171 nan 8.240 nan 0.000 0.554 91 A N -0.239 122.593 122.820 0.020 0.000 2.462 91 A HA 0.504 4.821 4.320 -0.005 0.000 0.243 91 A C 0.282 177.894 177.584 0.046 0.000 1.076 91 A CA -0.647 51.416 52.037 0.042 0.000 0.773 91 A CB -0.754 18.267 19.000 0.036 0.000 1.010 91 A HN 0.969 nan 8.150 nan 0.000 0.493 92 C N 0.807 120.160 119.300 0.089 0.000 2.561 92 C HA 0.794 5.251 4.460 -0.005 0.000 0.319 92 C C 0.568 175.653 174.990 0.158 0.000 1.198 92 C CA 0.029 59.097 59.018 0.084 0.000 1.665 92 C CB 1.187 28.938 27.740 0.019 0.000 2.258 92 C HN 1.027 nan 8.230 nan 0.000 0.493 93 E N 1.045 121.311 120.200 0.109 0.000 2.113 93 E HA 0.622 4.969 4.350 -0.005 0.000 0.273 93 E C -1.199 175.486 176.600 0.143 0.000 0.924 93 E CA -0.316 56.164 56.400 0.133 0.000 0.764 93 E CB 1.324 31.073 29.700 0.081 0.000 1.104 93 E HN 0.608 nan 8.360 nan 0.000 0.406 94 V N 1.387 121.443 119.914 0.236 0.000 2.483 94 V HA 0.766 4.883 4.120 -0.005 0.000 0.297 94 V C 0.420 176.673 176.094 0.266 0.000 1.027 94 V CA -0.928 61.503 62.300 0.218 0.000 0.855 94 V CB 1.349 33.250 31.823 0.130 0.000 0.995 94 V HN 1.053 nan 8.190 nan 0.000 0.424 95 A N 3.234 126.199 122.820 0.241 0.000 2.354 95 A HA 0.648 4.965 4.320 -0.005 0.000 0.269 95 A C -0.033 177.659 177.584 0.181 0.000 1.109 95 A CA -0.236 51.899 52.037 0.164 0.000 0.800 95 A CB 0.883 19.936 19.000 0.088 0.000 1.045 95 A HN 0.792 nan 8.150 nan 0.000 0.489 96 E N 1.321 121.558 120.200 0.061 0.000 2.266 96 E HA 0.689 5.036 4.350 -0.005 0.000 0.268 96 E C -1.432 175.102 176.600 -0.109 0.000 0.879 96 E CA -0.471 55.888 56.400 -0.068 0.000 0.762 96 E CB 1.680 31.361 29.700 -0.030 0.000 1.199 96 E HN 0.898 nan 8.360 nan 0.000 0.422 97 I N 2.293 122.774 120.570 -0.149 0.000 2.722 97 I HA 0.435 4.602 4.170 -0.005 0.000 0.292 97 I C -0.186 175.876 176.117 -0.093 0.000 1.267 97 I CA -0.463 60.799 61.300 -0.064 0.000 1.036 97 I CB 2.155 40.191 38.000 0.062 0.000 1.281 97 I HN 0.795 nan 8.210 nan 0.000 0.423 98 S N 5.541 121.205 115.700 -0.060 0.000 2.573 98 S HA 0.136 4.603 4.470 -0.005 0.000 0.277 98 S C 0.993 175.628 174.600 0.059 0.000 1.346 98 S CA 0.012 58.163 58.200 -0.080 0.000 1.034 98 S CB 0.506 63.682 63.200 -0.040 0.000 0.879 98 S HN 0.699 nan 8.310 nan 0.000 0.528 99 Y N 2.054 122.329 120.300 -0.043 0.000 2.165 99 Y HA -0.220 4.328 4.550 -0.003 0.000 0.286 99 Y C 3.007 178.921 175.900 0.024 0.000 1.155 99 Y CA 1.214 59.298 58.100 -0.026 0.000 1.164 99 Y CB -0.794 37.621 38.460 -0.074 0.000 0.978 99 Y HN 0.909 nan 8.280 nan 0.000 0.513 100 K N 1.076 121.576 120.400 0.166 0.000 2.009 100 K HA -0.249 4.068 4.320 -0.005 0.000 0.210 100 K C 1.828 178.475 176.600 0.078 0.000 1.049 100 K CA 2.041 58.384 56.287 0.093 0.000 0.929 100 K CB -0.904 31.630 32.500 0.056 0.000 0.714 100 K HN 0.338 nan 8.250 nan 0.000 0.440 101 K N -1.474 118.977 120.400 0.084 0.000 2.097 101 K HA -0.025 4.292 4.320 -0.005 0.000 0.206 101 K C 2.046 178.689 176.600 0.072 0.000 1.049 101 K CA 1.373 57.697 56.287 0.061 0.000 0.933 101 K CB -0.282 32.254 32.500 0.059 0.000 0.717 101 K HN 0.379 nan 8.250 nan 0.000 0.442 102 F N 1.747 121.698 119.950 0.001 0.000 2.134 102 F HA -0.128 4.396 4.527 -0.006 0.000 0.299 102 F C 1.970 177.748 175.800 -0.036 0.000 1.097 102 F CA 1.431 59.428 58.000 -0.005 0.000 1.264 102 F CB 0.012 39.031 39.000 0.032 0.000 1.001 102 F HN -0.064 nan 8.300 nan 0.000 0.479 103 R N -0.124 120.381 120.500 0.007 0.000 2.127 103 R HA -0.195 4.142 4.340 -0.005 0.000 0.238 103 R C 2.127 178.363 176.300 -0.106 0.000 1.134 103 R CA 1.775 57.827 56.100 -0.080 0.000 0.975 103 R CB -0.506 29.783 30.300 -0.017 0.000 0.865 103 R HN 0.472 nan 8.270 nan 0.000 0.447 104 Q N 0.449 120.204 119.800 -0.075 0.000 2.079 104 Q HA -0.088 4.249 4.340 -0.005 0.000 0.200 104 Q C 2.211 178.162 176.000 -0.081 0.000 0.974 104 Q CA 1.102 56.870 55.803 -0.058 0.000 0.840 104 Q CB -0.090 28.630 28.738 -0.029 0.000 0.898 104 Q HN 0.347 nan 8.270 nan 0.000 0.430 105 L N 0.350 121.469 121.223 -0.174 0.000 2.083 105 L HA -0.191 4.146 4.340 -0.005 0.000 0.209 105 L C 2.304 179.152 176.870 -0.036 0.000 1.083 105 L CA 0.941 55.709 54.840 -0.121 0.000 0.752 105 L CB -0.485 41.313 42.059 -0.434 0.000 0.899 105 L HN 0.280 nan 8.230 nan 0.000 0.433 106 I N -0.482 119.928 120.570 -0.268 0.000 2.208 106 I HA -0.295 3.872 4.170 -0.005 0.000 0.245 106 I C 2.694 178.766 176.117 -0.074 0.000 1.097 106 I CA 1.100 62.275 61.300 -0.209 0.000 1.363 106 I CB -0.301 37.544 38.000 -0.258 0.000 1.051 106 I HN 0.361 nan 8.210 nan 0.000 0.413 107 Q N 0.147 119.912 119.800 -0.057 0.000 2.170 107 Q HA -0.121 4.216 4.340 -0.005 0.000 0.203 107 Q C 2.462 178.450 176.000 -0.019 0.000 0.976 107 Q CA 1.268 57.054 55.803 -0.030 0.000 0.858 107 Q CB -0.561 28.164 28.738 -0.022 0.000 0.907 107 Q HN 0.432 nan 8.270 nan 0.000 0.433 108 V N 1.188 121.108 119.914 0.011 0.000 2.323 108 V HA -0.096 4.021 4.120 -0.005 0.000 0.244 108 V C 0.939 176.963 176.094 -0.116 0.000 1.041 108 V CA 1.340 63.627 62.300 -0.021 0.000 1.025 108 V CB -0.210 31.660 31.823 0.077 0.000 0.656 108 V HN 0.317 nan 8.190 nan 0.000 0.451 109 N N -0.511 118.142 118.700 -0.078 0.000 2.629 109 N HA 0.249 4.986 4.740 -0.005 0.000 0.277 109 N C -2.572 172.932 175.510 -0.010 0.000 1.188 109 N CA -1.535 51.440 53.050 -0.126 0.000 0.835 109 N CB 1.961 40.229 38.487 -0.365 0.000 1.420 109 N HN -0.048 nan 8.380 nan 0.000 0.542 110 P HA 0.004 nan 4.420 nan 0.000 0.234 110 P C 0.667 177.969 177.300 0.002 0.000 1.167 110 P CA 0.582 63.669 63.100 -0.022 0.000 0.763 110 P CB 0.445 32.131 31.700 -0.023 0.000 0.835 111 D N -0.287 120.124 120.400 0.018 0.000 2.182 111 D HA -0.180 4.457 4.640 -0.005 0.000 0.201 111 D C 1.664 178.011 176.300 0.079 0.000 0.986 111 D CA 0.675 54.702 54.000 0.045 0.000 0.847 111 D CB -0.585 40.242 40.800 0.046 0.000 0.942 111 D HN -0.045 nan 8.370 nan 0.000 0.467 112 I N -0.081 120.551 120.570 0.103 0.000 2.315 112 I HA -0.117 4.050 4.170 -0.005 0.000 0.248 112 I C 1.898 178.038 176.117 0.038 0.000 1.117 112 I CA 0.731 62.089 61.300 0.097 0.000 1.404 112 I CB -0.299 37.754 38.000 0.088 0.000 1.071 112 I HN 0.135 nan 8.210 nan 0.000 0.419 113 L N -0.358 120.861 121.223 -0.007 0.000 2.109 113 L HA -0.086 4.251 4.340 -0.005 0.000 0.207 113 L C 2.249 179.133 176.870 0.023 0.000 1.086 113 L CA 1.659 56.515 54.840 0.026 0.000 0.760 113 L CB -0.565 41.508 42.059 0.023 0.000 0.910 113 L HN 0.144 nan 8.230 nan 0.000 0.437 114 M N -0.712 118.905 119.600 0.027 0.000 2.108 114 M HA -0.209 4.268 4.480 -0.005 0.000 0.261 114 M C 2.401 178.731 176.300 0.051 0.000 1.066 114 M CA 1.626 56.945 55.300 0.032 0.000 1.107 114 M CB -1.077 31.543 32.600 0.034 0.000 1.356 114 M HN 0.272 nan 8.290 nan 0.000 0.406 115 R N 0.091 120.641 120.500 0.084 0.000 2.081 115 R HA -0.103 4.234 4.340 -0.005 0.000 0.235 115 R C 2.323 178.712 176.300 0.147 0.000 1.131 115 R CA 1.154 57.351 56.100 0.162 0.000 0.960 115 R CB -0.527 29.937 30.300 0.272 0.000 0.856 115 R HN 0.329 nan 8.270 nan 0.000 0.436 116 L N 0.306 121.475 121.223 -0.091 0.000 2.027 116 L HA -0.136 4.201 4.340 -0.005 0.000 0.206 116 L C 1.935 178.768 176.870 -0.062 0.000 1.074 116 L CA 1.532 56.167 54.840 -0.343 0.000 0.745 116 L CB -0.135 41.466 42.059 -0.764 0.000 0.898 116 L HN 0.089 nan 8.230 nan 0.000 0.433 117 S N 0.134 115.824 115.700 -0.016 0.000 2.402 117 S HA -0.096 4.371 4.470 -0.005 0.000 0.229 117 S C 2.070 176.681 174.600 0.018 0.000 1.021 117 S CA 0.952 59.154 58.200 0.003 0.000 0.974 117 S CB -0.352 62.841 63.200 -0.011 0.000 0.800 117 S HN 0.658 nan 8.310 nan 0.000 0.484 118 A N 1.481 124.326 122.820 0.042 0.000 1.940 118 A HA -0.196 4.121 4.320 -0.005 0.000 0.219 118 A C 2.106 179.729 177.584 0.065 0.000 1.176 118 A CA 1.416 53.485 52.037 0.054 0.000 0.631 118 A CB -0.528 18.517 19.000 0.075 0.000 0.814 118 A HN 0.555 nan 8.150 nan 0.000 0.446 119 Q N -1.105 118.752 119.800 0.094 0.000 2.123 119 Q HA -0.020 4.317 4.340 -0.005 0.000 0.199 119 Q C 2.208 178.250 176.000 0.070 0.000 0.966 119 Q CA 1.338 57.204 55.803 0.104 0.000 0.845 119 Q CB -0.240 28.604 28.738 0.177 0.000 0.907 119 Q HN 0.682 nan 8.270 nan 0.000 0.439 120 M N 0.143 119.774 119.600 0.052 0.000 2.159 120 M HA -0.175 4.302 4.480 -0.005 0.000 0.263 120 M C 2.357 178.665 176.300 0.015 0.000 1.063 120 M CA 1.430 56.748 55.300 0.030 0.000 1.110 120 M CB -0.375 32.233 32.600 0.012 0.000 1.374 120 M HN 0.260 nan 8.290 nan 0.000 0.411 121 A N 0.368 123.195 122.820 0.011 0.000 1.877 121 A HA -0.210 4.107 4.320 -0.005 0.000 0.216 121 A C 2.097 179.690 177.584 0.016 0.000 1.186 121 A CA 2.000 54.041 52.037 0.006 0.000 0.620 121 A CB -0.625 18.377 19.000 0.005 0.000 0.822 121 A HN 0.385 nan 8.150 nan 0.000 0.443 122 R N 0.113 120.630 120.500 0.028 0.000 2.091 122 R HA -0.093 4.244 4.340 -0.005 0.000 0.238 122 R C 2.190 178.507 176.300 0.027 0.000 1.136 122 R CA 1.981 58.100 56.100 0.031 0.000 0.959 122 R CB -0.503 29.822 30.300 0.041 0.000 0.856 122 R HN 0.563 nan 8.270 nan 0.000 0.437 123 R N -0.351 120.167 120.500 0.030 0.000 2.096 123 R HA -0.097 4.240 4.340 -0.005 0.000 0.235 123 R C 2.190 178.498 176.300 0.014 0.000 1.127 123 R CA 1.408 57.522 56.100 0.024 0.000 0.968 123 R CB -0.582 29.735 30.300 0.029 0.000 0.861 123 R HN 0.180 nan 8.270 nan 0.000 0.440 124 L N 1.346 122.574 121.223 0.009 0.000 2.093 124 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 124 L C 2.014 178.887 176.870 0.004 0.000 1.085 124 L CA 1.725 56.566 54.840 0.002 0.000 0.755 124 L CB -0.288 41.767 42.059 -0.006 0.000 0.904 124 L HN 0.138 nan 8.230 nan 0.000 0.435 125 Q N -1.367 118.439 119.800 0.009 0.000 2.030 125 Q HA -0.199 4.138 4.340 -0.005 0.000 0.204 125 Q C 2.184 178.193 176.000 0.015 0.000 0.986 125 Q CA 2.085 57.895 55.803 0.013 0.000 0.843 125 Q CB -0.367 28.381 28.738 0.016 0.000 0.904 125 Q HN 0.429 nan 8.270 nan 0.000 0.420 126 V N 0.444 120.368 119.914 0.016 0.000 2.343 126 V HA -0.253 3.864 4.120 -0.005 0.000 0.247 126 V C 2.136 178.235 176.094 0.007 0.000 1.051 126 V CA 2.177 64.486 62.300 0.016 0.000 1.036 126 V CB -0.716 31.119 31.823 0.019 0.000 0.654 126 V HN 0.450 nan 8.190 nan 0.000 0.451 127 T N -0.674 113.881 114.554 0.002 0.000 2.904 127 T HA -0.126 4.221 4.350 -0.005 0.000 0.267 127 T C 2.131 176.824 174.700 -0.010 0.000 1.059 127 T CA 1.563 63.658 62.100 -0.007 0.000 1.137 127 T CB -0.167 68.696 68.868 -0.008 0.000 0.879 127 T HN 0.464 nan 8.240 nan 0.000 0.467 128 S N 1.067 116.764 115.700 -0.005 0.000 2.368 128 S HA -0.112 4.355 4.470 -0.005 0.000 0.225 128 S C 2.046 176.645 174.600 -0.001 0.000 1.030 128 S CA 1.062 59.259 58.200 -0.006 0.000 0.999 128 S CB -0.226 62.976 63.200 0.003 0.000 0.844 128 S HN 0.605 nan 8.310 nan 0.000 0.459 129 E N 1.169 121.376 120.200 0.012 0.000 2.110 129 E HA -0.156 4.191 4.350 -0.005 0.000 0.193 129 E C 1.941 178.548 176.600 0.010 0.000 0.988 129 E CA 1.011 57.426 56.400 0.025 0.000 0.804 129 E CB 0.020 29.738 29.700 0.030 0.000 0.745 129 E HN 0.361 nan 8.360 nan 0.000 0.458 130 K N -0.108 120.289 120.400 -0.005 0.000 2.063 130 K HA -0.142 4.175 4.320 -0.005 0.000 0.208 130 K C 2.112 178.684 176.600 -0.045 0.000 1.048 130 K CA 1.336 57.612 56.287 -0.018 0.000 0.928 130 K CB -0.053 32.434 32.500 -0.022 0.000 0.713 130 K HN 0.056 nan 8.250 nan 0.000 0.442 131 V N 0.723 120.602 119.914 -0.058 0.000 2.287 131 V HA -0.233 3.884 4.120 -0.005 0.000 0.248 131 V C 2.373 178.356 176.094 -0.185 0.000 1.053 131 V CA 2.286 64.524 62.300 -0.103 0.000 1.027 131 V CB -0.975 30.794 31.823 -0.089 0.000 0.646 131 V HN 0.528 nan 8.190 nan 0.000 0.447 132 G N -0.413 108.297 108.800 -0.151 0.000 2.440 132 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.218 132 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.218 132 G C 1.387 176.194 174.900 -0.156 0.000 1.154 132 G CA 1.196 46.152 45.100 -0.239 0.000 0.767 132 G HN 0.632 nan 8.290 nan 0.000 0.552 133 N N -0.033 118.655 118.700 -0.019 0.000 2.120 133 N HA -0.031 4.706 4.740 -0.005 0.000 0.188 133 N C 2.187 177.682 175.510 -0.025 0.000 1.024 133 N CA 0.667 53.734 53.050 0.027 0.000 0.852 133 N CB -0.167 38.334 38.487 0.024 0.000 1.003 133 N HN 0.234 nan 8.380 nan 0.000 0.424 134 L N 0.433 121.608 121.223 -0.080 0.000 2.141 134 L HA -0.066 4.271 4.340 -0.005 0.000 0.209 134 L C 2.404 179.202 176.870 -0.121 0.000 1.094 134 L CA 0.595 55.387 54.840 -0.081 0.000 0.763 134 L CB -0.258 41.755 42.059 -0.078 0.000 0.908 134 L HN 0.219 nan 8.230 nan 0.000 0.437 135 A N -0.915 121.749 122.820 -0.260 0.000 1.970 135 A HA -0.064 4.253 4.320 -0.005 0.000 0.216 135 A C 1.743 179.200 177.584 -0.213 0.000 1.170 135 A CA 1.125 52.949 52.037 -0.354 0.000 0.645 135 A CB -0.276 18.319 19.000 -0.675 0.000 0.816 135 A HN 0.333 nan 8.150 nan 0.000 0.447 136 F N -0.794 119.155 119.950 -0.001 0.000 2.694 136 F HA 0.417 4.940 4.527 -0.006 0.000 0.292 136 F C 0.503 176.302 175.800 -0.001 0.000 1.121 136 F CA -0.440 57.559 58.000 -0.001 0.000 1.352 136 F CB -0.057 38.943 39.000 -0.001 0.000 1.107 136 F HN -0.071 nan 8.300 nan 0.000 0.597 137 L N 1.516 122.838 121.223 0.165 0.000 2.334 137 L HA 0.434 4.771 4.340 -0.005 0.000 0.273 137 L C -0.326 176.576 176.870 0.054 0.000 1.013 137 L CA -1.493 53.406 54.840 0.099 0.000 0.816 137 L CB 1.553 43.661 42.059 0.082 0.000 1.278 137 L HN -0.176 nan 8.230 nan 0.000 0.431 138 L N 1.110 122.357 121.223 0.041 0.000 2.482 138 L HA 0.301 4.638 4.340 -0.005 0.000 0.242 138 L C 1.165 178.045 176.870 0.016 0.000 1.210 138 L CA -0.046 54.809 54.840 0.024 0.000 0.819 138 L CB -0.370 41.701 42.059 0.020 0.000 1.203 138 L HN 0.383 nan 8.230 nan 0.000 0.495 139 V N -0.257 119.662 119.914 0.009 0.000 2.343 139 V HA -0.248 3.869 4.120 -0.005 0.000 0.247 139 V C 2.226 178.322 176.094 0.003 0.000 1.051 139 V CA 2.615 64.917 62.300 0.004 0.000 1.036 139 V CB -0.374 31.448 31.823 -0.000 0.000 0.654 139 V HN 1.057 nan 8.190 nan 0.000 0.451 140 T N 0.232 114.788 114.554 0.004 0.000 2.684 140 T HA -0.121 4.226 4.350 -0.005 0.000 0.267 140 T C 1.728 176.430 174.700 0.004 0.000 1.036 140 T CA 1.603 63.704 62.100 0.001 0.000 1.148 140 T CB -0.886 67.982 68.868 0.001 0.000 0.863 140 T HN 0.671 nan 8.240 nan 0.000 0.436 141 G N 1.371 110.178 108.800 0.011 0.000 2.422 141 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.218 141 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.218 141 G C 1.737 176.649 174.900 0.018 0.000 1.146 141 G CA 0.277 45.387 45.100 0.017 0.000 0.769 141 G HN 0.412 nan 8.290 nan 0.000 0.547 142 R N -0.155 120.355 120.500 0.017 0.000 2.075 142 R HA 0.074 4.411 4.340 -0.005 0.000 0.232 142 R C 2.571 178.875 176.300 0.008 0.000 1.126 142 R CA 0.973 57.081 56.100 0.014 0.000 0.963 142 R CB -0.427 29.878 30.300 0.008 0.000 0.858 142 R HN 0.381 nan 8.270 nan 0.000 0.435 143 I N 0.858 121.430 120.570 0.002 0.000 2.226 143 I HA -0.265 3.902 4.170 -0.005 0.000 0.245 143 I C 2.678 178.792 176.117 -0.006 0.000 1.100 143 I CA 1.250 62.549 61.300 -0.003 0.000 1.374 143 I CB -0.445 37.550 38.000 -0.008 0.000 1.057 143 I HN 0.169 nan 8.210 nan 0.000 0.413 144 A N 0.197 123.014 122.820 -0.005 0.000 1.883 144 A HA -0.311 4.006 4.320 -0.005 0.000 0.217 144 A C 2.247 179.831 177.584 -0.001 0.000 1.186 144 A CA 2.144 54.176 52.037 -0.008 0.000 0.624 144 A CB -0.678 18.320 19.000 -0.004 0.000 0.822 144 A HN 0.420 nan 8.150 nan 0.000 0.444 145 Q N -0.509 119.296 119.800 0.009 0.000 2.119 145 Q HA -0.092 4.245 4.340 -0.005 0.000 0.201 145 Q C 1.994 178.003 176.000 0.015 0.000 0.972 145 Q CA 2.348 58.161 55.803 0.016 0.000 0.847 145 Q CB -0.878 27.875 28.738 0.025 0.000 0.903 145 Q HN 0.575 nan 8.270 nan 0.000 0.433 146 T N 0.865 115.426 114.554 0.013 0.000 2.684 146 T HA -0.116 4.231 4.350 -0.005 0.000 0.267 146 T C 1.650 176.357 174.700 0.013 0.000 1.036 146 T CA 1.456 63.566 62.100 0.017 0.000 1.148 146 T CB -0.266 68.612 68.868 0.016 0.000 0.863 146 T HN 0.248 nan 8.240 nan 0.000 0.436 147 L N 0.388 121.611 121.223 -0.000 0.000 2.046 147 L HA -0.065 4.271 4.340 -0.005 0.000 0.208 147 L C 2.525 179.391 176.870 -0.006 0.000 1.077 147 L CA 1.175 56.008 54.840 -0.012 0.000 0.747 147 L CB -0.687 41.352 42.059 -0.033 0.000 0.896 147 L HN 0.255 nan 8.230 nan 0.000 0.432 148 L N -0.292 120.931 121.223 -0.000 0.000 2.046 148 L HA -0.216 4.121 4.340 -0.005 0.000 0.208 148 L C 2.425 179.303 176.870 0.014 0.000 1.077 148 L CA 1.066 55.911 54.840 0.007 0.000 0.747 148 L CB -0.636 41.430 42.059 0.012 0.000 0.896 148 L HN 0.366 nan 8.230 nan 0.000 0.432 149 N N 0.201 118.912 118.700 0.018 0.000 2.120 149 N HA -0.137 4.600 4.740 -0.005 0.000 0.188 149 N C 1.946 177.471 175.510 0.025 0.000 1.024 149 N CA 1.214 54.279 53.050 0.025 0.000 0.852 149 N CB -0.378 38.127 38.487 0.031 0.000 1.003 149 N HN 0.260 nan 8.380 nan 0.000 0.424 150 L N 0.614 121.851 121.223 0.023 0.000 2.083 150 L HA -0.080 4.256 4.340 -0.005 0.000 0.209 150 L C 2.245 179.119 176.870 0.007 0.000 1.083 150 L CA 1.021 55.871 54.840 0.016 0.000 0.752 150 L CB -0.453 41.612 42.059 0.010 0.000 0.899 150 L HN 0.113 nan 8.230 nan 0.000 0.433 151 A N -0.242 122.581 122.820 0.007 0.000 2.070 151 A HA -0.180 4.137 4.320 -0.005 0.000 0.220 151 A C 2.237 179.830 177.584 0.016 0.000 1.159 151 A CA 1.394 53.437 52.037 0.009 0.000 0.656 151 A CB -0.269 18.737 19.000 0.010 0.000 0.800 151 A HN 0.349 nan 8.150 nan 0.000 0.453 152 K N -0.376 120.034 120.400 0.017 0.000 2.361 152 K HA 0.058 4.375 4.320 -0.005 0.000 0.196 152 K C 0.486 177.098 176.600 0.019 0.000 1.039 152 K CA 0.015 56.314 56.287 0.020 0.000 1.001 152 K CB 0.118 32.632 32.500 0.022 0.000 0.795 152 K HN 0.619 nan 8.250 nan 0.000 0.495 153 Q N 0.599 120.409 119.800 0.016 0.000 2.454 153 Q HA 0.003 4.340 4.340 -0.005 0.000 0.247 153 Q C -1.866 174.140 176.000 0.009 0.000 1.028 153 Q CA -1.372 54.439 55.803 0.013 0.000 0.910 153 Q CB 0.296 29.038 28.738 0.007 0.000 1.276 153 Q HN -0.089 nan 8.270 nan 0.000 0.489 154 P HA -0.171 nan 4.420 nan 0.000 0.220 154 P C 0.278 177.578 177.300 0.001 0.000 1.148 154 P CA 1.263 64.368 63.100 0.007 0.000 0.803 154 P CB 0.109 31.814 31.700 0.008 0.000 0.782 155 D N -0.916 119.479 120.400 -0.008 0.000 2.349 155 D HA 0.060 4.697 4.640 -0.005 0.000 0.224 155 D C 0.523 176.815 176.300 -0.013 0.000 1.029 155 D CA -0.086 53.904 54.000 -0.017 0.000 0.879 155 D CB -0.731 40.047 40.800 -0.037 0.000 0.906 155 D HN 0.019 nan 8.370 nan 0.000 0.528 156 A N 0.561 123.378 122.820 -0.004 0.000 2.401 156 A HA 0.501 4.818 4.320 -0.005 0.000 0.259 156 A C 0.233 177.826 177.584 0.016 0.000 1.103 156 A CA -0.361 51.678 52.037 0.003 0.000 0.789 156 A CB 0.180 19.184 19.000 0.008 0.000 1.035 156 A HN 0.214 nan 8.150 nan 0.000 0.491 157 M N 1.810 121.425 119.600 0.026 0.000 2.363 157 M HA 0.288 4.765 4.480 -0.005 0.000 0.343 157 M C 0.116 176.457 176.300 0.068 0.000 1.165 157 M CA -0.260 55.065 55.300 0.041 0.000 1.046 157 M CB 1.661 34.288 32.600 0.045 0.000 1.648 157 M HN 0.687 nan 8.290 nan 0.000 0.452 158 T N 1.646 116.237 114.554 0.062 0.000 2.930 158 T HA 0.136 4.483 4.350 -0.005 0.000 0.306 158 T C -0.412 174.361 174.700 0.121 0.000 1.045 158 T CA 0.018 62.164 62.100 0.077 0.000 1.134 158 T CB 0.102 68.996 68.868 0.044 0.000 0.961 158 T HN 0.505 nan 8.240 nan 0.000 0.545 159 H N 2.176 121.260 119.070 0.024 0.000 2.961 159 H HA 0.259 4.812 4.556 -0.005 0.000 0.371 159 H C -2.254 173.088 175.328 0.023 0.000 1.190 159 H CA -2.032 54.032 56.048 0.028 0.000 1.138 159 H CB 2.374 32.162 29.762 0.044 0.000 1.816 159 H HN 0.271 nan 8.280 nan 0.000 0.551 160 P HA -0.121 nan 4.420 nan 0.000 0.216 160 P C 0.434 177.782 177.300 0.079 0.000 1.150 160 P CA 1.362 64.406 63.100 -0.093 0.000 0.843 160 P CB 0.420 31.996 31.700 -0.206 0.000 0.787 161 D N -2.126 118.478 120.400 0.340 0.000 2.360 161 D HA 0.234 4.871 4.640 -0.005 0.000 0.210 161 D C 1.380 177.795 176.300 0.192 0.000 1.047 161 D CA 0.847 54.948 54.000 0.168 0.000 0.854 161 D CB 0.936 41.811 40.800 0.124 0.000 0.936 161 D HN 0.205 nan 8.370 nan 0.000 0.514 162 G N 0.065 109.007 108.800 0.238 0.000 2.534 162 G HA2 0.121 4.077 3.960 -0.005 0.000 0.142 162 G HA3 0.121 4.077 3.960 -0.005 0.000 0.142 162 G C -1.397 173.592 174.900 0.148 0.000 1.178 162 G CA -0.702 44.501 45.100 0.173 0.000 1.037 162 G HN -0.096 nan 8.290 nan 0.000 0.474 163 M N 1.477 121.134 119.600 0.094 0.000 2.268 163 M HA 0.495 4.972 4.480 -0.005 0.000 0.344 163 M C -0.114 176.198 176.300 0.019 0.000 1.106 163 M CA -0.576 54.764 55.300 0.066 0.000 1.010 163 M CB 1.099 33.724 32.600 0.043 0.000 1.649 163 M HN 0.679 nan 8.290 nan 0.000 0.443 164 Q N 4.318 124.133 119.800 0.025 0.000 2.256 164 Q HA 0.708 5.045 4.340 -0.005 0.000 0.254 164 Q C -1.143 174.848 176.000 -0.015 0.000 0.916 164 Q CA -0.412 55.374 55.803 -0.028 0.000 0.932 164 Q CB 1.308 30.049 28.738 0.004 0.000 1.207 164 Q HN 0.823 nan 8.270 nan 0.000 0.426 165 I N -0.370 120.179 120.570 -0.035 0.000 2.957 165 I HA 0.689 4.856 4.170 -0.005 0.000 0.310 165 I C -1.312 174.782 176.117 -0.038 0.000 1.063 165 I CA -1.286 59.994 61.300 -0.032 0.000 1.033 165 I CB 2.177 40.157 38.000 -0.032 0.000 1.230 165 I HN 0.394 nan 8.210 nan 0.000 0.447 166 K N 3.850 124.224 120.400 -0.044 0.000 2.483 166 K HA 0.766 5.083 4.320 -0.005 0.000 0.256 166 K C -1.604 174.961 176.600 -0.058 0.000 0.961 166 K CA -0.372 55.887 56.287 -0.047 0.000 0.873 166 K CB 1.234 33.705 32.500 -0.049 0.000 1.107 166 K HN 0.777 nan 8.250 nan 0.000 0.432 167 I N 2.185 122.729 120.570 -0.043 0.000 2.828 167 I HA 0.327 4.494 4.170 -0.005 0.000 0.295 167 I C -0.931 175.176 176.117 -0.017 0.000 1.459 167 I CA -0.339 60.941 61.300 -0.033 0.000 1.015 167 I CB 2.142 40.131 38.000 -0.017 0.000 1.345 167 I HN 0.753 nan 8.210 nan 0.000 0.449 168 T N 2.205 116.756 114.554 -0.005 0.000 2.874 168 T HA 0.454 4.801 4.350 -0.005 0.000 0.281 168 T C 0.949 175.650 174.700 0.003 0.000 0.994 168 T CA -0.382 61.716 62.100 -0.003 0.000 1.015 168 T CB 1.543 70.412 68.868 0.001 0.000 1.028 168 T HN 0.725 nan 8.240 nan 0.000 0.523 169 R N -0.044 120.454 120.500 -0.004 0.000 2.115 169 R HA -0.062 4.275 4.340 -0.005 0.000 0.230 169 R C 2.682 178.982 176.300 0.000 0.000 1.111 169 R CA 1.336 57.433 56.100 -0.004 0.000 0.976 169 R CB -0.285 30.010 30.300 -0.009 0.000 0.870 169 R HN 0.804 nan 8.270 nan 0.000 0.445 170 Q N 1.095 120.896 119.800 0.001 0.000 2.084 170 Q HA -0.215 4.122 4.340 -0.005 0.000 0.202 170 Q C 1.492 177.499 176.000 0.012 0.000 0.978 170 Q CA 1.633 57.437 55.803 0.001 0.000 0.844 170 Q CB 0.143 28.881 28.738 -0.001 0.000 0.898 170 Q HN 0.430 nan 8.270 nan 0.000 0.426 171 E N 0.296 120.515 120.200 0.033 0.000 2.051 171 E HA -0.185 4.162 4.350 -0.005 0.000 0.192 171 E C 2.097 178.730 176.600 0.055 0.000 0.991 171 E CA 1.341 57.783 56.400 0.071 0.000 0.799 171 E CB -0.141 29.637 29.700 0.130 0.000 0.748 171 E HN 0.434 nan 8.360 nan 0.000 0.449 172 I N 0.997 121.590 120.570 0.038 0.000 2.163 172 I HA -0.233 3.934 4.170 -0.005 0.000 0.243 172 I C 2.590 178.712 176.117 0.008 0.000 1.085 172 I CA 1.302 62.616 61.300 0.024 0.000 1.347 172 I CB -0.667 37.339 38.000 0.011 0.000 1.044 172 I HN 0.187 nan 8.210 nan 0.000 0.408 173 G N 0.022 108.823 108.800 0.001 0.000 2.440 173 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.218 173 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.218 173 G C 1.567 176.458 174.900 -0.015 0.000 1.154 173 G CA 0.539 45.634 45.100 -0.008 0.000 0.767 173 G HN 0.434 nan 8.290 nan 0.000 0.552 174 Q N -0.362 119.428 119.800 -0.017 0.000 2.167 174 Q HA 0.052 4.389 4.340 -0.005 0.000 0.202 174 Q C 2.555 178.528 176.000 -0.046 0.000 0.970 174 Q CA 0.725 56.508 55.803 -0.035 0.000 0.855 174 Q CB -0.117 28.596 28.738 -0.043 0.000 0.911 174 Q HN 0.562 nan 8.270 nan 0.000 0.438 175 I N 0.020 120.570 120.570 -0.033 0.000 2.233 175 I HA -0.176 3.991 4.170 -0.005 0.000 0.243 175 I C 2.198 178.299 176.117 -0.026 0.000 1.093 175 I CA 0.920 62.198 61.300 -0.037 0.000 1.380 175 I CB -0.137 37.858 38.000 -0.008 0.000 1.067 175 I HN 0.121 nan 8.210 nan 0.000 0.413 176 V N -1.497 118.408 119.914 -0.015 0.000 3.506 176 V HA 0.431 4.548 4.120 -0.005 0.000 0.263 176 V C 1.177 177.262 176.094 -0.016 0.000 1.203 176 V CA 0.424 62.717 62.300 -0.013 0.000 1.133 176 V CB -0.444 31.375 31.823 -0.006 0.000 0.802 176 V HN 0.541 nan 8.190 nan 0.000 0.459 177 G N 0.611 109.400 108.800 -0.019 0.000 2.370 177 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.268 177 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.268 177 G C -0.070 174.821 174.900 -0.016 0.000 1.122 177 G CA 0.286 45.374 45.100 -0.019 0.000 0.963 177 G HN 1.896 nan 8.290 nan 0.000 0.500 178 C N -1.372 117.919 119.300 -0.015 0.000 3.332 178 C HA 0.954 5.411 4.460 -0.005 0.000 0.329 178 C C 0.844 175.826 174.990 -0.014 0.000 1.434 178 C CA -0.073 58.938 59.018 -0.013 0.000 1.314 178 C CB 1.389 29.123 27.740 -0.010 0.000 1.664 178 C HN 1.919 nan 8.230 nan 0.000 0.457 179 S N 0.614 116.307 115.700 -0.013 0.000 2.593 179 S HA 0.287 4.754 4.470 -0.005 0.000 0.269 179 S C 1.187 175.780 174.600 -0.012 0.000 1.334 179 S CA 0.199 58.391 58.200 -0.013 0.000 1.015 179 S CB 0.555 63.748 63.200 -0.012 0.000 0.912 179 S HN 1.226 nan 8.310 nan 0.000 0.541 180 R N 0.710 121.203 120.500 -0.012 0.000 2.120 180 R HA -0.095 4.241 4.340 -0.005 0.000 0.234 180 R C 1.272 177.566 176.300 -0.010 0.000 1.123 180 R CA 1.667 57.761 56.100 -0.011 0.000 0.975 180 R CB -0.582 29.711 30.300 -0.011 0.000 0.866 180 R HN 0.678 nan 8.270 nan 0.000 0.446 181 E N 0.774 120.968 120.200 -0.010 0.000 2.072 181 E HA -0.080 4.267 4.350 -0.005 0.000 0.191 181 E C 1.972 178.566 176.600 -0.010 0.000 0.985 181 E CA 2.036 58.430 56.400 -0.010 0.000 0.801 181 E CB -0.266 29.428 29.700 -0.009 0.000 0.750 181 E HN 0.335 nan 8.360 nan 0.000 0.452 182 T N 0.377 114.926 114.554 -0.009 0.000 2.684 182 T HA -0.148 4.199 4.350 -0.005 0.000 0.267 182 T C 2.013 176.707 174.700 -0.010 0.000 1.036 182 T CA 1.365 63.460 62.100 -0.009 0.000 1.148 182 T CB -0.392 68.471 68.868 -0.008 0.000 0.863 182 T HN -0.033 nan 8.240 nan 0.000 0.436 183 V N 1.543 121.451 119.914 -0.010 0.000 2.282 183 V HA -0.189 3.928 4.120 -0.005 0.000 0.249 183 V C 2.865 178.950 176.094 -0.014 0.000 1.057 183 V CA 2.081 64.374 62.300 -0.012 0.000 1.032 183 V CB -1.489 30.328 31.823 -0.010 0.000 0.645 183 V HN 0.616 nan 8.190 nan 0.000 0.447 184 G N -0.192 108.600 108.800 -0.013 0.000 2.446 184 G HA2 -0.260 3.696 3.960 -0.005 0.000 0.217 184 G HA3 -0.260 3.696 3.960 -0.005 0.000 0.217 184 G C 1.723 176.614 174.900 -0.014 0.000 1.168 184 G CA 0.904 45.996 45.100 -0.014 0.000 0.771 184 G HN 0.466 nan 8.290 nan 0.000 0.551 185 R N -0.163 120.330 120.500 -0.012 0.000 2.081 185 R HA 0.051 4.388 4.340 -0.005 0.000 0.235 185 R C 2.587 178.879 176.300 -0.013 0.000 1.131 185 R CA 1.181 57.274 56.100 -0.011 0.000 0.960 185 R CB -0.402 29.893 30.300 -0.009 0.000 0.856 185 R HN 0.388 nan 8.270 nan 0.000 0.436 186 I N 0.820 121.381 120.570 -0.014 0.000 2.439 186 I HA -0.222 3.945 4.170 -0.005 0.000 0.251 186 I C 2.140 178.243 176.117 -0.024 0.000 1.139 186 I CA 0.946 62.236 61.300 -0.016 0.000 1.438 186 I CB -0.117 37.874 38.000 -0.014 0.000 1.085 186 I HN 0.121 nan 8.210 nan 0.000 0.427 187 L N 0.676 121.883 121.223 -0.028 0.000 2.083 187 L HA -0.234 4.103 4.340 -0.005 0.000 0.209 187 L C 2.611 179.457 176.870 -0.040 0.000 1.083 187 L CA 1.388 56.204 54.840 -0.040 0.000 0.752 187 L CB -0.579 41.456 42.059 -0.040 0.000 0.899 187 L HN 0.232 nan 8.230 nan 0.000 0.433 188 K N 0.486 120.869 120.400 -0.028 0.000 2.026 188 K HA -0.247 4.070 4.320 -0.005 0.000 0.208 188 K C 2.260 178.848 176.600 -0.020 0.000 1.048 188 K CA 1.653 57.927 56.287 -0.022 0.000 0.929 188 K CB -0.119 32.373 32.500 -0.015 0.000 0.713 188 K HN 0.159 nan 8.250 nan 0.000 0.439 189 M N 0.787 120.376 119.600 -0.018 0.000 2.108 189 M HA -0.173 4.303 4.480 -0.005 0.000 0.261 189 M C 1.809 178.097 176.300 -0.019 0.000 1.066 189 M CA 1.496 56.788 55.300 -0.014 0.000 1.107 189 M CB 0.005 32.598 32.600 -0.011 0.000 1.356 189 M HN 0.225 nan 8.290 nan 0.000 0.406 190 L N -0.391 120.812 121.223 -0.032 0.000 2.141 190 L HA -0.183 4.153 4.340 -0.005 0.000 0.209 190 L C 2.359 179.193 176.870 -0.060 0.000 1.094 190 L CA 1.303 56.116 54.840 -0.046 0.000 0.763 190 L CB -0.655 41.367 42.059 -0.062 0.000 0.908 190 L HN 0.434 nan 8.230 nan 0.000 0.437 191 E N 0.385 120.548 120.200 -0.063 0.000 2.051 191 E HA -0.245 4.101 4.350 -0.005 0.000 0.192 191 E C 1.594 178.192 176.600 -0.004 0.000 0.991 191 E CA 1.462 57.828 56.400 -0.057 0.000 0.799 191 E CB 0.167 29.840 29.700 -0.046 0.000 0.748 191 E HN 0.373 nan 8.360 nan 0.000 0.449 192 D N 0.431 120.831 120.400 -0.001 0.000 2.182 192 D HA -0.158 4.479 4.640 -0.005 0.000 0.201 192 D C 1.286 177.599 176.300 0.022 0.000 0.986 192 D CA 0.991 54.999 54.000 0.013 0.000 0.847 192 D CB -0.122 40.682 40.800 0.006 0.000 0.942 192 D HN 0.342 nan 8.370 nan 0.000 0.467 193 Q N -0.006 119.803 119.800 0.015 0.000 2.322 193 Q HA 0.048 4.385 4.340 -0.005 0.000 0.203 193 Q C -0.132 175.898 176.000 0.050 0.000 0.923 193 Q CA -0.192 55.626 55.803 0.024 0.000 0.949 193 Q CB 0.014 28.759 28.738 0.011 0.000 1.039 193 Q HN 0.100 nan 8.270 nan 0.000 0.496 194 N N -0.112 118.633 118.700 0.076 0.000 2.740 194 N HA -0.198 4.539 4.740 -0.005 0.000 0.248 194 N C -0.274 175.379 175.510 0.238 0.000 1.062 194 N CA 0.460 53.618 53.050 0.179 0.000 0.704 194 N CB -1.021 37.556 38.487 0.149 0.000 0.968 194 N HN 0.359 nan 8.380 nan 0.000 0.547 195 L N -1.101 120.138 121.223 0.027 0.000 2.642 195 L HA 0.392 4.729 4.340 -0.005 0.000 0.233 195 L C 1.186 177.749 176.870 -0.512 0.000 1.077 195 L CA 0.360 55.160 54.840 -0.065 0.000 0.879 195 L CB 0.047 42.075 42.059 -0.052 0.000 1.151 195 L HN 0.414 nan 8.230 nan 0.000 0.495 196 I N -4.310 115.811 120.570 -0.748 0.000 3.334 196 I HA 0.659 4.826 4.170 -0.005 0.000 0.316 196 I C -0.918 174.752 176.117 -0.745 0.000 1.251 196 I CA -0.642 60.094 61.300 -0.940 0.000 0.929 196 I CB 2.317 40.072 38.000 -0.409 0.000 1.317 196 I HN -0.136 nan 8.210 nan 0.000 0.479 197 S N 1.340 116.762 115.700 -0.464 0.000 2.569 197 S HA 0.969 5.436 4.470 -0.005 0.000 0.280 197 S C -0.827 173.699 174.600 -0.123 0.000 1.111 197 S CA -0.270 57.834 58.200 -0.161 0.000 0.887 197 S CB 1.868 65.075 63.200 0.012 0.000 1.095 197 S HN 1.460 nan 8.310 nan 0.000 0.476 198 A N 0.127 122.906 122.820 -0.067 0.000 2.469 198 A HA 0.957 5.274 4.320 -0.005 0.000 0.299 198 A C -0.292 177.274 177.584 -0.029 0.000 1.098 198 A CA -0.305 51.699 52.037 -0.055 0.000 0.737 198 A CB 0.822 19.791 19.000 -0.050 0.000 1.312 198 A HN 2.396 nan 8.150 nan 0.000 0.414 199 H N -0.465 118.590 119.070 -0.025 0.000 2.888 199 H HA 0.611 5.164 4.556 -0.005 0.000 0.280 199 H C 1.179 176.501 175.328 -0.011 0.000 1.431 199 H CA 0.350 56.391 56.048 -0.011 0.000 1.573 199 H CB 0.282 30.043 29.762 -0.001 0.000 1.924 199 H HN 2.695 nan 8.280 nan 0.000 0.645 200 G N 1.072 109.865 108.800 -0.011 0.000 5.452 200 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.310 200 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.310 200 G C 1.075 175.966 174.900 -0.014 0.000 1.392 200 G CA 1.283 46.377 45.100 -0.010 0.000 0.942 200 G HN 1.273 nan 8.290 nan 0.000 0.776 201 K N 0.481 120.872 120.400 -0.016 0.000 2.562 201 K HA 0.415 4.732 4.320 -0.005 0.000 0.201 201 K C -0.289 176.296 176.600 -0.025 0.000 1.131 201 K CA 0.611 56.886 56.287 -0.019 0.000 1.059 201 K CB 0.819 33.309 32.500 -0.017 0.000 0.913 201 K HN 0.385 nan 8.250 nan 0.000 0.563 202 T N 1.253 115.791 114.554 -0.026 0.000 2.807 202 T HA 0.525 4.872 4.350 -0.005 0.000 0.279 202 T C -0.709 173.960 174.700 -0.051 0.000 0.993 202 T CA -0.435 61.645 62.100 -0.033 0.000 0.970 202 T CB 1.239 70.094 68.868 -0.021 0.000 0.950 202 T HN 0.084 nan 8.240 nan 0.000 0.441 203 I N 2.786 123.317 120.570 -0.066 0.000 2.498 203 I HA 0.458 4.625 4.170 -0.005 0.000 0.290 203 I C -0.668 175.373 176.117 -0.127 0.000 1.032 203 I CA -1.171 60.072 61.300 -0.094 0.000 1.073 203 I CB 2.247 40.196 38.000 -0.084 0.000 1.251 203 I HN 0.239 nan 8.210 nan 0.000 0.426 204 V N 6.704 126.510 119.914 -0.179 0.000 2.350 204 V HA 0.253 4.370 4.120 -0.005 0.000 0.276 204 V C 0.078 176.047 176.094 -0.209 0.000 1.028 204 V CA -0.697 61.481 62.300 -0.203 0.000 0.860 204 V CB 1.609 33.245 31.823 -0.312 0.000 0.990 204 V HN 0.396 nan 8.190 nan 0.000 0.453 205 V N 6.541 126.385 119.914 -0.118 0.000 2.389 205 V HA 0.281 4.398 4.120 -0.005 0.000 0.264 205 V C 0.177 176.296 176.094 0.042 0.000 1.049 205 V CA -0.505 61.728 62.300 -0.111 0.000 0.932 205 V CB -0.509 31.283 31.823 -0.053 0.000 1.011 205 V HN 0.678 nan 8.190 nan 0.000 0.475 206 Y N 0.000 120.289 120.300 -0.019 0.000 2.660 206 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 206 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 206 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 206 Y HN 0.000 nan 8.280 nan 0.000 0.758