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 1uz6_1_W DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LVQPGGSQKL ScAASGFDFS GYWMSWVRQA PGKGLEWIGE DATA SEQUENCE IPDSSTINYT PSLKDKFIIS RDNAKNTLYL QVRSEDTALY YcARETGTRF DATA SEQUENCE DYWGQGTTLT VSSATTTAPS VYPLVPXXXX XSGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.607 176.600 0.011 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 V N 3.105 122.983 119.914 -0.060 0.000 2.479 2 V HA 0.312 4.432 4.120 -0.000 0.000 0.281 2 V C -0.166 175.888 176.094 -0.068 0.000 1.031 2 V CA 0.661 62.918 62.300 -0.071 0.000 1.038 2 V CB 0.911 32.497 31.823 -0.395 0.000 0.981 2 V HN 0.132 nan 8.190 nan 0.000 0.478 3 K N 5.140 125.633 120.400 0.155 0.000 2.464 3 K HA 0.697 5.017 4.320 -0.000 0.000 0.253 3 K C -1.473 175.307 176.600 0.300 0.000 0.933 3 K CA -0.729 55.690 56.287 0.220 0.000 0.801 3 K CB 2.489 35.067 32.500 0.129 0.000 1.271 3 K HN 0.469 nan 8.250 nan 0.000 0.430 4 L N 4.616 126.023 121.223 0.306 0.000 2.427 4 L HA 0.423 4.763 4.340 -0.000 0.000 0.264 4 L C -1.070 175.867 176.870 0.111 0.000 0.989 4 L CA -0.607 54.347 54.840 0.190 0.000 0.865 4 L CB 0.929 43.087 42.059 0.165 0.000 1.209 4 L HN 0.389 nan 8.230 nan 0.000 0.430 5 L N 3.490 124.751 121.223 0.064 0.000 2.255 5 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 5 L C 0.194 177.091 176.870 0.045 0.000 1.046 5 L CA -0.361 54.510 54.840 0.053 0.000 0.816 5 L CB 1.092 43.172 42.059 0.035 0.000 1.197 5 L HN 0.569 nan 8.230 nan 0.000 0.427 6 E N 2.368 122.611 120.200 0.073 0.000 2.283 6 E HA 0.647 4.997 4.350 -0.000 0.000 0.267 6 E C -0.492 176.163 176.600 0.090 0.000 1.045 6 E CA -0.467 55.999 56.400 0.110 0.000 0.884 6 E CB 1.990 31.786 29.700 0.160 0.000 1.106 6 E HN 0.664 nan 8.360 nan 0.000 0.408 7 S N -0.993 114.769 115.700 0.105 0.000 2.636 7 S HA 0.633 5.103 4.470 -0.000 0.000 0.268 7 S C 0.368 175.004 174.600 0.060 0.000 1.159 7 S CA -0.398 57.840 58.200 0.064 0.000 0.815 7 S CB 1.413 64.641 63.200 0.046 0.000 1.130 7 S HN 0.881 nan 8.310 nan 0.000 0.471 8 G N -0.682 108.132 108.800 0.024 0.000 2.159 8 G HA2 0.116 4.076 3.960 -0.000 0.000 0.227 8 G HA3 0.116 4.076 3.960 -0.000 0.000 0.227 8 G C 0.640 175.520 174.900 -0.034 0.000 0.986 8 G CA 0.239 45.338 45.100 -0.001 0.000 0.651 8 G HN 1.503 nan 8.290 nan 0.000 0.523 9 G N -1.151 107.633 108.800 -0.027 0.000 2.525 9 G HA2 0.848 4.807 3.960 -0.000 0.000 0.287 9 G HA3 0.848 4.807 3.960 -0.000 0.000 0.287 9 G C 0.913 175.784 174.900 -0.049 0.000 1.350 9 G CA 1.096 46.171 45.100 -0.042 0.000 1.039 9 G HN 1.838 nan 8.290 nan 0.000 0.513 10 G N -1.617 107.150 108.800 -0.054 0.000 2.204 10 G HA2 0.185 4.145 3.960 -0.000 0.000 0.153 10 G HA3 0.185 4.145 3.960 -0.000 0.000 0.153 10 G C -1.068 173.798 174.900 -0.056 0.000 1.295 10 G CA -0.059 45.000 45.100 -0.069 0.000 1.257 10 G HN 1.300 nan 8.290 nan 0.000 0.495 11 L N 0.324 121.526 121.223 -0.035 0.000 2.346 11 L HA 0.904 5.244 4.340 -0.000 0.000 0.276 11 L C -0.598 176.275 176.870 0.005 0.000 1.006 11 L CA -1.045 53.794 54.840 -0.002 0.000 0.817 11 L CB 1.874 43.957 42.059 0.041 0.000 1.272 11 L HN 1.021 nan 8.230 nan 0.000 0.421 12 V N 3.759 123.681 119.914 0.013 0.000 2.925 12 V HA 0.481 4.601 4.120 -0.000 0.000 0.311 12 V C -0.877 175.230 176.094 0.020 0.000 1.104 12 V CA -0.489 61.812 62.300 0.002 0.000 0.954 12 V CB 2.442 34.246 31.823 -0.031 0.000 1.022 12 V HN 0.891 nan 8.190 nan 0.000 0.427 13 Q N 5.714 125.522 119.800 0.013 0.000 2.354 13 Q HA 0.425 4.765 4.340 -0.000 0.000 0.244 13 Q C -2.497 173.505 176.000 0.003 0.000 0.969 13 Q CA -1.384 54.429 55.803 0.017 0.000 0.885 13 Q CB 0.422 29.166 28.738 0.010 0.000 1.241 13 Q HN 0.522 nan 8.270 nan 0.000 0.461 14 P HA 0.052 nan 4.420 nan 0.000 0.265 14 P C 0.388 177.678 177.300 -0.017 0.000 1.193 14 P CA 0.975 64.074 63.100 -0.002 0.000 0.765 14 P CB 0.539 32.242 31.700 0.005 0.000 0.823 15 G N 1.484 110.265 108.800 -0.031 0.000 2.195 15 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.246 15 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.246 15 G C 0.583 175.449 174.900 -0.056 0.000 0.984 15 G CA -0.118 44.956 45.100 -0.043 0.000 0.633 15 G HN 0.887 nan 8.290 nan 0.000 0.525 16 G N -0.308 108.458 108.800 -0.056 0.000 2.531 16 G HA2 0.768 4.728 3.960 -0.000 0.000 0.281 16 G HA3 0.768 4.728 3.960 -0.000 0.000 0.281 16 G C 0.193 175.036 174.900 -0.094 0.000 1.382 16 G CA 0.704 45.766 45.100 -0.064 0.000 1.045 16 G HN 1.664 nan 8.290 nan 0.000 0.533 17 S N -1.730 113.912 115.700 -0.096 0.000 2.549 17 S HA 0.689 5.159 4.470 -0.000 0.000 0.280 17 S C -0.989 173.540 174.600 -0.118 0.000 1.109 17 S CA -0.788 57.337 58.200 -0.125 0.000 0.905 17 S CB 2.370 65.499 63.200 -0.119 0.000 1.081 17 S HN 0.713 nan 8.310 nan 0.000 0.477 18 Q N 0.523 120.234 119.800 -0.147 0.000 2.340 18 Q HA 0.520 4.860 4.340 -0.000 0.000 0.276 18 Q C -1.847 174.059 176.000 -0.157 0.000 1.048 18 Q CA -0.399 55.321 55.803 -0.139 0.000 0.832 18 Q CB 2.133 30.781 28.738 -0.149 0.000 1.373 18 Q HN 0.765 nan 8.270 nan 0.000 0.409 19 K N 4.030 124.358 120.400 -0.120 0.000 2.339 19 K HA 0.489 4.808 4.320 -0.000 0.000 0.264 19 K C -1.065 175.489 176.600 -0.075 0.000 0.986 19 K CA -0.406 55.819 56.287 -0.102 0.000 0.866 19 K CB 0.595 33.052 32.500 -0.071 0.000 1.103 19 K HN 0.662 nan 8.250 nan 0.000 0.441 20 L N 2.015 123.155 121.223 -0.140 0.000 2.379 20 L HA 0.441 4.781 4.340 -0.000 0.000 0.269 20 L C -0.007 176.943 176.870 0.133 0.000 1.084 20 L CA -0.709 54.084 54.840 -0.080 0.000 0.802 20 L CB 1.764 43.653 42.059 -0.284 0.000 1.175 20 L HN 0.593 nan 8.230 nan 0.000 0.448 21 S N -0.035 115.807 115.700 0.237 0.000 2.570 21 S HA 0.478 4.948 4.470 -0.000 0.000 0.286 21 S C -1.277 173.463 174.600 0.234 0.000 1.099 21 S CA -0.571 57.776 58.200 0.244 0.000 0.913 21 S CB 2.119 65.431 63.200 0.187 0.000 1.085 21 S HN 0.706 nan 8.310 nan 0.000 0.480 22 c N 3.066 121.700 118.600 0.057 0.000 2.547 22 c HA 0.765 5.335 4.570 -0.000 0.000 0.327 22 c C 0.142 174.124 174.090 -0.181 0.000 1.076 22 c CA -0.516 55.791 56.329 -0.037 0.000 1.390 22 c CB -1.304 41.107 42.510 -0.165 0.000 1.918 22 c HN 0.963 nan 8.230 nan 0.000 0.438 23 A N 4.784 127.522 122.820 -0.137 0.000 2.347 23 A HA 0.667 4.987 4.320 -0.000 0.000 0.287 23 A C 0.582 178.068 177.584 -0.165 0.000 1.199 23 A CA 0.345 52.264 52.037 -0.197 0.000 0.851 23 A CB 0.170 19.100 19.000 -0.117 0.000 1.118 23 A HN 1.682 nan 8.150 nan 0.000 0.525 24 A N 2.674 125.310 122.820 -0.305 0.000 2.310 24 A HA 0.744 5.064 4.320 -0.000 0.000 0.299 24 A C 0.405 177.851 177.584 -0.230 0.000 1.147 24 A CA 0.219 52.145 52.037 -0.185 0.000 0.818 24 A CB 0.602 19.435 19.000 -0.279 0.000 1.096 24 A HN 1.878 nan 8.150 nan 0.000 0.495 25 S N 0.539 116.189 115.700 -0.083 0.000 2.550 25 S HA 0.606 5.076 4.470 -0.000 0.000 0.270 25 S C 0.350 174.985 174.600 0.058 0.000 1.145 25 S CA 0.686 58.838 58.200 -0.080 0.000 0.852 25 S CB 1.085 64.271 63.200 -0.023 0.000 1.119 25 S HN 2.687 nan 8.310 nan 0.000 0.465 26 G N 1.411 110.228 108.800 0.027 0.000 2.143 26 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.249 26 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.249 26 G C -0.174 174.882 174.900 0.260 0.000 0.981 26 G CA 0.779 45.952 45.100 0.122 0.000 0.665 26 G HN 1.942 nan 8.290 nan 0.000 0.528 27 F N -2.365 117.598 119.950 0.022 0.000 2.713 27 F HA 0.659 5.185 4.527 -0.000 0.000 0.311 27 F C -0.755 175.122 175.800 0.128 0.000 1.141 27 F CA -1.879 56.156 58.000 0.060 0.000 0.939 27 F CB 0.732 39.727 39.000 -0.008 0.000 1.325 27 F HN -0.076 nan 8.300 nan 0.000 0.453 28 D N 2.178 122.733 120.400 0.259 0.000 2.489 28 D HA 0.001 4.641 4.640 -0.000 0.000 0.237 28 D C 0.985 177.416 176.300 0.219 0.000 1.212 28 D CA 0.136 54.218 54.000 0.137 0.000 1.058 28 D CB -0.111 40.758 40.800 0.116 0.000 1.098 28 D HN 0.608 nan 8.370 nan 0.000 0.509 29 F N 2.769 122.540 119.950 -0.299 0.000 2.147 29 F HA -0.284 4.243 4.527 -0.000 0.000 0.301 29 F C 2.084 177.917 175.800 0.055 0.000 1.084 29 F CA 1.467 59.351 58.000 -0.192 0.000 1.268 29 F CB -0.058 38.713 39.000 -0.382 0.000 1.009 29 F HN 0.217 nan 8.300 nan 0.000 0.486 30 S N -0.252 115.466 115.700 0.030 0.000 2.547 30 S HA -0.025 4.444 4.470 -0.000 0.000 0.235 30 S C 1.898 176.411 174.600 -0.146 0.000 0.980 30 S CA 0.793 58.948 58.200 -0.076 0.000 0.941 30 S CB -0.644 62.556 63.200 -0.000 0.000 0.763 30 S HN 0.595 nan 8.310 nan 0.000 0.532 31 G N -0.610 108.109 108.800 -0.135 0.000 3.126 31 G HA2 0.305 4.265 3.960 -0.000 0.000 0.224 31 G HA3 0.305 4.265 3.960 -0.000 0.000 0.224 31 G C -0.251 174.365 174.900 -0.473 0.000 1.142 31 G CA -0.143 44.773 45.100 -0.307 0.000 0.759 31 G HN 0.363 nan 8.290 nan 0.000 0.550 32 Y N -1.306 118.892 120.300 -0.170 0.000 2.446 32 Y HA 0.540 5.090 4.550 -0.000 0.000 0.345 32 Y C -0.469 175.361 175.900 -0.117 0.000 0.984 32 Y CA -1.733 56.302 58.100 -0.108 0.000 1.058 32 Y CB 1.210 39.634 38.460 -0.059 0.000 1.220 32 Y HN 0.069 nan 8.280 nan 0.000 0.455 33 W N 4.037 125.335 121.300 -0.004 0.000 2.158 33 W HA 0.438 5.098 4.660 -0.000 0.000 0.339 33 W C -0.455 176.030 176.519 -0.057 0.000 1.294 33 W CA -0.079 57.243 57.345 -0.038 0.000 1.231 33 W CB 0.405 29.864 29.460 -0.000 0.000 1.143 33 W HN 0.119 nan 8.180 nan 0.000 0.571 34 M N 2.015 121.694 119.600 0.132 0.000 2.518 34 M HA 0.409 4.889 4.480 -0.000 0.000 0.300 34 M C -0.681 175.603 176.300 -0.027 0.000 1.175 34 M CA -0.959 54.335 55.300 -0.010 0.000 0.890 34 M CB 2.005 34.556 32.600 -0.080 0.000 1.710 34 M HN 0.253 nan 8.290 nan 0.000 0.453 35 S N 0.607 116.200 115.700 -0.179 0.000 2.599 35 S HA 0.748 5.218 4.470 -0.000 0.000 0.287 35 S C -1.881 172.475 174.600 -0.407 0.000 1.105 35 S CA -0.615 57.478 58.200 -0.179 0.000 0.899 35 S CB 1.762 64.930 63.200 -0.053 0.000 1.100 35 S HN 0.610 nan 8.310 nan 0.000 0.482 36 W N 1.143 122.303 121.300 -0.233 0.000 2.632 36 W HA 0.719 5.379 4.660 -0.000 0.000 0.328 36 W C -0.987 175.392 176.519 -0.233 0.000 1.044 36 W CA -0.508 56.732 57.345 -0.175 0.000 1.225 36 W CB 1.437 30.827 29.460 -0.116 0.000 1.396 36 W HN 0.321 nan 8.180 nan 0.000 0.499 37 V N 3.661 123.681 119.914 0.177 0.000 2.841 37 V HA 0.596 4.716 4.120 -0.000 0.000 0.310 37 V C -0.249 175.982 176.094 0.228 0.000 1.090 37 V CA -1.332 61.076 62.300 0.181 0.000 0.930 37 V CB 1.906 33.879 31.823 0.250 0.000 1.014 37 V HN 0.610 nan 8.190 nan 0.000 0.425 38 R N 2.898 123.424 120.500 0.043 0.000 2.873 38 R HA 0.854 5.193 4.340 -0.000 0.000 0.264 38 R C -1.069 175.195 176.300 -0.059 0.000 1.026 38 R CA -0.910 55.056 56.100 -0.223 0.000 1.002 38 R CB 2.329 32.167 30.300 -0.770 0.000 1.174 38 R HN 0.665 nan 8.270 nan 0.000 0.488 39 Q N 1.351 121.071 119.800 -0.134 0.000 2.309 39 Q HA 0.456 4.796 4.340 -0.000 0.000 0.254 39 Q C -1.650 174.311 176.000 -0.065 0.000 0.938 39 Q CA -0.536 55.258 55.803 -0.016 0.000 0.789 39 Q CB 2.242 31.050 28.738 0.117 0.000 1.313 39 Q HN 0.853 nan 8.270 nan 0.000 0.438 40 A N 4.685 127.485 122.820 -0.032 0.000 2.351 40 A HA 0.614 4.934 4.320 -0.000 0.000 0.257 40 A C -2.354 175.235 177.584 0.008 0.000 1.087 40 A CA -1.294 50.735 52.037 -0.013 0.000 0.798 40 A CB -0.012 18.994 19.000 0.010 0.000 1.033 40 A HN 0.584 nan 8.150 nan 0.000 0.488 41 P HA 0.181 nan 4.420 nan 0.000 0.261 41 P C 0.991 178.314 177.300 0.037 0.000 1.183 41 P CA 2.012 65.129 63.100 0.028 0.000 0.761 41 P CB 0.400 32.127 31.700 0.045 0.000 0.785 42 G N 1.947 110.768 108.800 0.035 0.000 2.168 42 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.263 42 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.263 42 G C 0.194 175.112 174.900 0.030 0.000 0.977 42 G CA 0.431 45.552 45.100 0.035 0.000 0.659 42 G HN 0.540 nan 8.290 nan 0.000 0.533 43 K N -0.820 119.598 120.400 0.030 0.000 2.279 43 K HA 0.683 5.003 4.320 -0.000 0.000 0.238 43 K C 1.103 177.721 176.600 0.031 0.000 1.084 43 K CA -0.459 55.846 56.287 0.029 0.000 0.885 43 K CB 1.172 33.690 32.500 0.031 0.000 1.319 43 K HN 0.231 nan 8.250 nan 0.000 0.494 44 G N 0.139 108.959 108.800 0.034 0.000 2.543 44 G HA2 0.443 4.403 3.960 -0.000 0.000 0.267 44 G HA3 0.443 4.403 3.960 -0.000 0.000 0.267 44 G C -0.801 174.135 174.900 0.059 0.000 1.406 44 G CA -0.750 44.373 45.100 0.038 0.000 1.048 44 G HN 0.292 nan 8.290 nan 0.000 0.548 45 L N 0.032 121.300 121.223 0.076 0.000 2.307 45 L HA 0.475 4.814 4.340 -0.000 0.000 0.282 45 L C 0.029 176.983 176.870 0.140 0.000 1.051 45 L CA -0.333 54.585 54.840 0.129 0.000 0.804 45 L CB 1.715 43.866 42.059 0.153 0.000 1.197 45 L HN 0.503 nan 8.230 nan 0.000 0.431 46 E N 2.488 122.778 120.200 0.151 0.000 2.218 46 E HA 0.125 4.475 4.350 -0.000 0.000 0.263 46 E C -1.565 175.165 176.600 0.217 0.000 0.879 46 E CA -0.804 55.693 56.400 0.162 0.000 0.762 46 E CB 1.401 31.156 29.700 0.092 0.000 1.166 46 E HN 0.489 nan 8.360 nan 0.000 0.415 47 W N 6.237 127.575 121.300 0.064 0.000 2.251 47 W HA 0.156 4.816 4.660 -0.000 0.000 0.327 47 W C -0.009 176.532 176.519 0.037 0.000 1.361 47 W CA 0.161 57.540 57.345 0.057 0.000 1.234 47 W CB 0.475 29.964 29.460 0.048 0.000 1.212 47 W HN 0.658 nan 8.180 nan 0.000 0.557 48 I N 4.195 124.471 120.570 -0.489 0.000 2.685 48 I HA 0.393 4.563 4.170 -0.000 0.000 0.251 48 I C 1.422 177.031 176.117 -0.846 0.000 1.102 48 I CA 0.811 61.810 61.300 -0.503 0.000 1.442 48 I CB -0.357 37.402 38.000 -0.401 0.000 1.194 48 I HN 0.561 nan 8.210 nan 0.000 0.448 49 G N 0.485 108.495 108.800 -1.317 0.000 2.340 49 G HA2 0.466 4.425 3.960 -0.000 0.000 0.299 49 G HA3 0.466 4.425 3.960 -0.000 0.000 0.299 49 G C -1.911 172.521 174.900 -0.780 0.000 1.291 49 G CA -0.519 43.741 45.100 -1.399 0.000 0.841 49 G HN 0.216 nan 8.290 nan 0.000 0.500 50 E N -1.429 118.598 120.200 -0.289 0.000 2.433 50 E HA 0.802 5.152 4.350 -0.000 0.000 0.278 50 E C -1.120 175.528 176.600 0.079 0.000 0.976 50 E CA -0.970 55.491 56.400 0.102 0.000 0.793 50 E CB 2.722 32.714 29.700 0.485 0.000 1.311 50 E HN 0.808 nan 8.360 nan 0.000 0.460 51 I N -0.362 120.270 120.570 0.103 0.000 3.524 51 I HA 0.376 4.546 4.170 -0.000 0.000 0.312 51 I C -2.381 173.490 176.117 -0.410 0.000 1.203 51 I CA -2.405 58.830 61.300 -0.108 0.000 0.974 51 I CB 2.452 40.414 38.000 -0.063 0.000 1.352 51 I HN 0.367 nan 8.210 nan 0.000 0.475 52 P HA 0.012 nan 4.420 nan 0.000 0.215 52 P C 0.043 177.193 177.300 -0.250 0.000 1.157 52 P CA 1.101 63.976 63.100 -0.375 0.000 0.869 52 P CB -0.066 31.450 31.700 -0.305 0.000 0.781 53 D N -1.598 118.667 120.400 -0.225 0.000 2.336 53 D HA 0.023 4.663 4.640 -0.000 0.000 0.229 53 D C 0.038 176.268 176.300 -0.117 0.000 1.061 53 D CA 0.153 54.071 54.000 -0.135 0.000 0.875 53 D CB -0.921 39.816 40.800 -0.105 0.000 0.904 53 D HN -0.118 nan 8.370 nan 0.000 0.525 54 S N -1.487 114.115 115.700 -0.165 0.000 3.561 54 S HA -0.234 4.236 4.470 -0.000 0.000 0.318 54 S C 1.229 175.775 174.600 -0.089 0.000 1.181 54 S CA 0.858 58.989 58.200 -0.116 0.000 0.916 54 S CB -2.383 60.796 63.200 -0.036 0.000 0.966 54 S HN 0.647 nan 8.310 nan 0.000 0.550 55 S N -1.239 114.391 115.700 -0.117 0.000 2.528 55 S HA 0.265 4.735 4.470 -0.000 0.000 0.219 55 S C 0.529 175.101 174.600 -0.046 0.000 0.985 55 S CA 0.224 58.386 58.200 -0.064 0.000 0.914 55 S CB 0.356 63.522 63.200 -0.057 0.000 0.776 55 S HN 0.448 nan 8.310 nan 0.000 0.526 56 T N 2.618 117.113 114.554 -0.098 0.000 2.890 56 T HA 0.613 4.963 4.350 -0.000 0.000 0.295 56 T C -0.880 173.794 174.700 -0.042 0.000 0.993 56 T CA -0.457 61.627 62.100 -0.025 0.000 0.979 56 T CB 1.167 70.054 68.868 0.031 0.000 0.967 56 T HN 0.235 nan 8.240 nan 0.000 0.441 57 I N 3.740 124.325 120.570 0.025 0.000 2.447 57 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 57 I C -0.503 175.598 176.117 -0.027 0.000 1.023 57 I CA -1.002 60.269 61.300 -0.048 0.000 1.083 57 I CB 1.745 39.711 38.000 -0.057 0.000 1.245 57 I HN 0.426 nan 8.210 nan 0.000 0.434 58 N N 5.269 123.933 118.700 -0.061 0.000 2.370 58 N HA 0.604 5.343 4.740 -0.000 0.000 0.303 58 N C -1.455 173.961 175.510 -0.156 0.000 1.103 58 N CA -0.550 52.562 53.050 0.104 0.000 0.848 58 N CB 2.500 41.208 38.487 0.368 0.000 1.235 58 N HN 0.389 nan 8.380 nan 0.000 0.496 59 Y N -0.637 119.789 120.300 0.209 0.000 2.562 59 Y HA 0.228 4.778 4.550 -0.000 0.000 0.345 59 Y C 0.378 176.423 175.900 0.242 0.000 1.045 59 Y CA -0.697 57.434 58.100 0.052 0.000 1.028 59 Y CB 1.625 40.121 38.460 0.060 0.000 1.297 59 Y HN 0.273 nan 8.280 nan 0.000 0.463 60 T N 5.208 119.971 114.554 0.347 0.000 2.867 60 T HA 0.017 4.367 4.350 -0.000 0.000 0.297 60 T C -1.712 173.142 174.700 0.257 0.000 0.989 60 T CA -0.621 61.693 62.100 0.356 0.000 1.159 60 T CB 0.564 69.594 68.868 0.271 0.000 0.928 60 T HN 0.426 nan 8.240 nan 0.000 0.538 61 P HA -0.172 nan 4.420 nan 0.000 0.216 61 P C 1.779 179.151 177.300 0.120 0.000 1.157 61 P CA 1.218 64.412 63.100 0.156 0.000 0.880 61 P CB -0.057 31.720 31.700 0.128 0.000 0.791 62 S N -0.745 115.027 115.700 0.121 0.000 2.419 62 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 62 S C 1.749 176.422 174.600 0.121 0.000 1.019 62 S CA 1.170 59.432 58.200 0.105 0.000 0.982 62 S CB -1.449 61.814 63.200 0.104 0.000 0.789 62 S HN 0.131 nan 8.310 nan 0.000 0.490 63 L N 0.340 121.656 121.223 0.154 0.000 2.585 63 L HA 0.287 4.627 4.340 -0.000 0.000 0.226 63 L C 2.315 179.277 176.870 0.153 0.000 1.113 63 L CA 0.213 55.197 54.840 0.240 0.000 0.876 63 L CB -0.330 41.854 42.059 0.208 0.000 1.072 63 L HN 0.219 nan 8.230 nan 0.000 0.468 64 K N 1.372 121.782 120.400 0.017 0.000 2.059 64 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 64 K C 1.371 177.807 176.600 -0.274 0.000 1.050 64 K CA 2.099 58.248 56.287 -0.230 0.000 0.927 64 K CB -0.097 32.353 32.500 -0.084 0.000 0.714 64 K HN 0.156 nan 8.250 nan 0.000 0.447 65 D N -0.496 119.833 120.400 -0.119 0.000 2.289 65 D HA -0.010 4.630 4.640 -0.000 0.000 0.207 65 D C 1.456 177.672 176.300 -0.139 0.000 0.966 65 D CA 0.832 54.761 54.000 -0.118 0.000 0.868 65 D CB 0.164 40.924 40.800 -0.068 0.000 0.943 65 D HN 0.327 nan 8.370 nan 0.000 0.514 66 K N -0.702 119.616 120.400 -0.137 0.000 2.128 66 K HA 0.089 4.408 4.320 -0.000 0.000 0.202 66 K C 0.192 176.530 176.600 -0.437 0.000 1.050 66 K CA 0.430 56.531 56.287 -0.311 0.000 0.966 66 K CB 0.291 32.534 32.500 -0.428 0.000 0.759 66 K HN 0.019 nan 8.250 nan 0.000 0.454 67 F N 0.776 120.636 119.950 -0.149 0.000 2.422 67 F HA 0.415 4.942 4.527 -0.000 0.000 0.333 67 F C 0.056 175.785 175.800 -0.117 0.000 1.095 67 F CA -0.896 57.038 58.000 -0.111 0.000 1.038 67 F CB 1.158 40.140 39.000 -0.030 0.000 1.156 67 F HN -0.216 nan 8.300 nan 0.000 0.483 68 I N 4.582 125.245 120.570 0.154 0.000 2.439 68 I HA 0.353 4.523 4.170 -0.000 0.000 0.285 68 I C -0.726 175.541 176.117 0.251 0.000 1.021 68 I CA -0.418 60.999 61.300 0.196 0.000 1.091 68 I CB 1.541 39.581 38.000 0.066 0.000 1.242 68 I HN 0.431 nan 8.210 nan 0.000 0.439 69 I N 5.742 126.535 120.570 0.371 0.000 2.396 69 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 69 I C 0.334 176.590 176.117 0.232 0.000 0.999 69 I CA 0.103 61.557 61.300 0.258 0.000 1.310 69 I CB 1.644 39.742 38.000 0.164 0.000 1.404 69 I HN 0.663 nan 8.210 nan 0.000 0.496 70 S N 6.129 121.999 115.700 0.284 0.000 2.656 70 S HA 0.791 5.261 4.470 -0.000 0.000 0.273 70 S C -1.026 173.797 174.600 0.372 0.000 1.168 70 S CA -1.124 57.236 58.200 0.267 0.000 0.817 70 S CB 2.530 65.864 63.200 0.222 0.000 1.146 70 S HN 0.784 nan 8.310 nan 0.000 0.475 71 R N 0.160 120.857 120.500 0.328 0.000 2.626 71 R HA 0.597 4.937 4.340 -0.000 0.000 0.274 71 R C -2.263 174.233 176.300 0.326 0.000 1.031 71 R CA -0.663 55.642 56.100 0.341 0.000 0.898 71 R CB 1.549 32.024 30.300 0.291 0.000 1.222 71 R HN 0.585 nan 8.270 nan 0.000 0.455 72 D N 1.939 122.540 120.400 0.335 0.000 2.472 72 D HA 0.184 4.824 4.640 -0.000 0.000 0.234 72 D C -0.150 176.255 176.300 0.175 0.000 1.088 72 D CA -0.451 53.694 54.000 0.242 0.000 0.882 72 D CB 1.047 42.015 40.800 0.281 0.000 1.037 72 D HN 0.489 nan 8.370 nan 0.000 0.520 73 N N 2.147 120.973 118.700 0.210 0.000 2.364 73 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 73 N C 1.502 177.081 175.510 0.115 0.000 1.022 73 N CA 0.755 53.953 53.050 0.247 0.000 0.883 73 N CB 0.128 38.709 38.487 0.157 0.000 0.965 73 N HN 0.509 nan 8.380 nan 0.000 0.438 74 A N 0.882 123.740 122.820 0.064 0.000 1.929 74 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 74 A C 1.900 179.475 177.584 -0.014 0.000 1.176 74 A CA 1.058 53.109 52.037 0.023 0.000 0.628 74 A CB -0.086 18.928 19.000 0.024 0.000 0.816 74 A HN 0.189 nan 8.150 nan 0.000 0.444 75 K N -0.197 120.189 120.400 -0.024 0.000 2.444 75 K HA 0.055 4.375 4.320 -0.000 0.000 0.193 75 K C -0.381 176.090 176.600 -0.216 0.000 1.024 75 K CA 0.072 56.314 56.287 -0.075 0.000 1.077 75 K CB 0.111 32.604 32.500 -0.013 0.000 0.833 75 K HN 0.374 nan 8.250 nan 0.000 0.517 76 N N 1.854 120.377 118.700 -0.294 0.000 2.714 76 N HA -0.137 4.603 4.740 -0.000 0.000 0.252 76 N C -1.175 173.637 175.510 -1.162 0.000 1.014 76 N CA 1.253 53.867 53.050 -0.727 0.000 0.735 76 N CB -1.326 36.860 38.487 -0.502 0.000 0.924 76 N HN 0.137 nan 8.380 nan 0.000 0.540 77 T N 0.421 114.409 114.554 -0.943 0.000 2.886 77 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 77 T C -0.005 174.293 174.700 -0.669 0.000 1.012 77 T CA -0.647 60.975 62.100 -0.798 0.000 0.982 77 T CB 2.441 70.964 68.868 -0.575 0.000 1.018 77 T HN 0.185 nan 8.240 nan 0.000 0.451 78 L N 3.237 124.172 121.223 -0.480 0.000 2.334 78 L HA 0.752 5.092 4.340 -0.000 0.000 0.275 78 L C -1.729 175.021 176.870 -0.200 0.000 1.036 78 L CA -0.405 54.370 54.840 -0.108 0.000 0.807 78 L CB 0.739 42.843 42.059 0.075 0.000 1.231 78 L HN 0.619 nan 8.230 nan 0.000 0.438 79 Y N 3.972 124.549 120.300 0.462 0.000 2.545 79 Y HA 0.671 5.221 4.550 -0.000 0.000 0.348 79 Y C -1.012 175.008 175.900 0.202 0.000 1.002 79 Y CA -0.890 57.414 58.100 0.340 0.000 1.039 79 Y CB 1.912 40.459 38.460 0.145 0.000 1.271 79 Y HN 0.483 nan 8.280 nan 0.000 0.467 80 L N 2.931 124.087 121.223 -0.112 0.000 2.415 80 L HA 0.526 4.866 4.340 -0.000 0.000 0.268 80 L C -0.927 175.806 176.870 -0.228 0.000 0.984 80 L CA -0.544 54.026 54.840 -0.451 0.000 0.853 80 L CB 1.352 42.605 42.059 -1.344 0.000 1.215 80 L HN 0.702 nan 8.230 nan 0.000 0.419 81 Q N 3.212 122.960 119.800 -0.085 0.000 2.230 81 Q HA 0.864 5.204 4.340 -0.000 0.000 0.248 81 Q C -1.540 174.372 176.000 -0.148 0.000 0.915 81 Q CA -0.269 55.469 55.803 -0.109 0.000 0.900 81 Q CB 1.667 30.358 28.738 -0.079 0.000 1.229 81 Q HN 0.536 nan 8.270 nan 0.000 0.439 82 V N 2.692 122.532 119.914 -0.124 0.000 3.062 82 V HA 0.457 4.577 4.120 -0.000 0.000 0.261 82 V C -1.275 174.795 176.094 -0.040 0.000 1.772 82 V CA -0.796 61.442 62.300 -0.104 0.000 0.967 82 V CB 1.971 33.728 31.823 -0.109 0.000 1.331 82 V HN 1.002 nan 8.190 nan 0.000 0.459 83 R N 0.390 120.888 120.500 -0.004 0.000 2.831 83 R HA 0.725 5.065 4.340 -0.000 0.000 0.266 83 R C 0.635 176.964 176.300 0.049 0.000 1.051 83 R CA -0.094 56.017 56.100 0.019 0.000 0.943 83 R CB 1.347 31.657 30.300 0.017 0.000 1.228 83 R HN 0.362 nan 8.270 nan 0.000 0.467 84 S N 0.128 115.858 115.700 0.050 0.000 2.392 84 S HA -0.243 4.227 4.470 -0.000 0.000 0.232 84 S C 1.243 175.890 174.600 0.079 0.000 1.041 84 S CA 2.032 60.272 58.200 0.066 0.000 1.026 84 S CB -0.466 62.768 63.200 0.056 0.000 0.845 84 S HN 0.754 nan 8.310 nan 0.000 0.465 85 E N 0.729 120.976 120.200 0.077 0.000 2.478 85 E HA -0.112 4.237 4.350 -0.000 0.000 0.198 85 E C 0.251 176.926 176.600 0.123 0.000 1.046 85 E CA 0.826 57.279 56.400 0.088 0.000 0.870 85 E CB -0.137 29.610 29.700 0.079 0.000 0.818 85 E HN 0.445 nan 8.360 nan 0.000 0.527 86 D N 1.339 121.830 120.400 0.152 0.000 2.339 86 D HA 0.002 4.642 4.640 -0.000 0.000 0.217 86 D C -0.066 176.395 176.300 0.267 0.000 1.050 86 D CA 0.300 54.452 54.000 0.253 0.000 0.856 86 D CB 0.323 41.270 40.800 0.245 0.000 0.922 86 D HN 0.037 nan 8.370 nan 0.000 0.518 87 T N 1.632 116.285 114.554 0.165 0.000 2.829 87 T HA 0.412 4.762 4.350 -0.000 0.000 0.293 87 T C 0.218 174.979 174.700 0.101 0.000 0.970 87 T CA 0.080 62.264 62.100 0.141 0.000 1.168 87 T CB 0.827 69.754 68.868 0.099 0.000 0.911 87 T HN 0.169 nan 8.240 nan 0.000 0.535 88 A N 3.305 126.186 122.820 0.103 0.000 2.522 88 A HA 0.586 4.906 4.320 -0.000 0.000 0.291 88 A C -1.780 175.763 177.584 -0.070 0.000 1.039 88 A CA -0.918 51.076 52.037 -0.072 0.000 0.643 88 A CB 0.656 19.462 19.000 -0.324 0.000 1.310 88 A HN 0.667 nan 8.150 nan 0.000 0.436 89 L N 0.989 122.104 121.223 -0.181 0.000 2.281 89 L HA 0.657 4.997 4.340 -0.000 0.000 0.285 89 L C -1.453 175.192 176.870 -0.375 0.000 1.074 89 L CA 0.010 54.720 54.840 -0.217 0.000 0.817 89 L CB 0.023 41.902 42.059 -0.300 0.000 1.168 89 L HN 0.506 nan 8.230 nan 0.000 0.434 90 Y N 5.271 125.488 120.300 -0.137 0.000 2.353 90 Y HA 0.403 4.953 4.550 -0.000 0.000 0.340 90 Y C -0.711 175.237 175.900 0.080 0.000 0.972 90 Y CA -0.064 58.053 58.100 0.029 0.000 1.157 90 Y CB 0.599 39.108 38.460 0.081 0.000 1.157 90 Y HN 0.444 nan 8.280 nan 0.000 0.495 91 Y N 2.250 122.760 120.300 0.348 0.000 2.334 91 Y HA 0.449 4.999 4.550 -0.000 0.000 0.328 91 Y C 0.570 176.519 175.900 0.080 0.000 1.130 91 Y CA -1.339 56.907 58.100 0.242 0.000 1.163 91 Y CB 0.913 39.560 38.460 0.312 0.000 1.207 91 Y HN 0.685 nan 8.280 nan 0.000 0.471 92 c N 0.966 119.498 118.600 -0.114 0.000 2.358 92 c HA 1.017 5.587 4.570 -0.000 0.000 0.354 92 c C -0.016 173.782 174.090 -0.486 0.000 1.183 92 c CA -0.698 55.200 56.329 -0.718 0.000 2.150 92 c CB 0.317 42.126 42.510 -1.168 0.000 2.361 92 c HN 1.036 nan 8.230 nan 0.000 0.535 93 A N 2.216 124.689 122.820 -0.578 0.000 2.606 93 A HA 0.834 5.154 4.320 -0.000 0.000 0.293 93 A C -0.935 176.438 177.584 -0.352 0.000 1.082 93 A CA -0.634 51.052 52.037 -0.586 0.000 0.685 93 A CB 1.304 19.613 19.000 -1.152 0.000 1.284 93 A HN 1.050 nan 8.150 nan 0.000 0.408 94 R N 1.479 121.828 120.500 -0.252 0.000 2.294 94 R HA 0.316 4.656 4.340 -0.000 0.000 0.319 94 R C -0.732 175.522 176.300 -0.076 0.000 0.984 94 R CA -0.178 55.830 56.100 -0.154 0.000 0.861 94 R CB 0.505 30.634 30.300 -0.285 0.000 1.104 94 R HN 0.876 nan 8.270 nan 0.000 0.451 95 E N 2.323 122.550 120.200 0.044 0.000 1.757 95 E HA -0.215 4.135 4.350 -0.000 0.000 0.182 95 E C -0.210 176.432 176.600 0.070 0.000 1.337 95 E CA 1.267 57.743 56.400 0.127 0.000 0.563 95 E CB -0.767 29.109 29.700 0.293 0.000 1.024 95 E HN 0.729 nan 8.360 nan 0.000 0.278 96 T N -1.872 112.682 114.554 -0.000 0.000 2.900 96 T HA 0.373 4.723 4.350 -0.000 0.000 0.307 96 T C 1.387 176.094 174.700 0.011 0.000 1.065 96 T CA -0.083 62.025 62.100 0.013 0.000 1.105 96 T CB 1.728 70.592 68.868 -0.006 0.000 0.979 96 T HN 0.722 nan 8.240 nan 0.000 0.544 97 G N 1.092 109.911 108.800 0.031 0.000 2.168 97 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.263 97 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.263 97 G C 0.273 175.159 174.900 -0.024 0.000 0.977 97 G CA 0.798 45.891 45.100 -0.012 0.000 0.659 97 G HN 1.646 nan 8.290 nan 0.000 0.533 98 T N -3.651 110.902 114.554 -0.002 0.000 2.807 98 T HA 0.662 5.012 4.350 -0.000 0.000 0.277 98 T C 1.225 175.857 174.700 -0.114 0.000 1.006 98 T CA 0.022 62.096 62.100 -0.043 0.000 1.006 98 T CB 1.246 70.154 68.868 0.065 0.000 1.274 98 T HN 0.588 nan 8.240 nan 0.000 0.569 99 R N -0.511 119.802 120.500 -0.311 0.000 2.323 99 R HA 0.183 4.523 4.340 -0.000 0.000 0.198 99 R C 0.349 176.408 176.300 -0.402 0.000 0.988 99 R CA 0.583 56.465 56.100 -0.362 0.000 1.041 99 R CB -0.677 29.376 30.300 -0.413 0.000 0.926 99 R HN 0.494 nan 8.270 nan 0.000 0.476 100 F N 1.055 121.013 119.950 0.012 0.000 2.727 100 F HA 0.171 4.698 4.527 -0.000 0.000 0.302 100 F C 0.711 176.479 175.800 -0.053 0.000 1.097 100 F CA -1.176 56.799 58.000 -0.041 0.000 1.330 100 F CB -0.223 38.784 39.000 0.012 0.000 1.084 100 F HN 0.021 nan 8.300 nan 0.000 0.578 101 D N 1.207 121.683 120.400 0.127 0.000 2.662 101 D HA -0.195 4.445 4.640 -0.000 0.000 0.237 101 D C -1.162 175.280 176.300 0.236 0.000 1.154 101 D CA 1.131 55.220 54.000 0.147 0.000 0.861 101 D CB 0.126 41.019 40.800 0.154 0.000 1.146 101 D HN 0.196 nan 8.370 nan 0.000 0.518 102 Y N 3.844 124.161 120.300 0.028 0.000 2.482 102 Y HA 0.363 4.913 4.550 -0.000 0.000 0.334 102 Y C -1.863 174.078 175.900 0.068 0.000 1.091 102 Y CA -1.072 57.072 58.100 0.074 0.000 1.027 102 Y CB 0.875 39.284 38.460 -0.084 0.000 1.306 102 Y HN 0.244 nan 8.280 nan 0.000 0.446 103 W N 4.392 125.140 121.300 -0.920 0.000 2.573 103 W HA 0.707 5.366 4.660 -0.000 0.000 0.326 103 W C 0.491 176.569 176.519 -0.735 0.000 1.049 103 W CA -0.857 56.102 57.345 -0.643 0.000 1.220 103 W CB 1.739 30.894 29.460 -0.508 0.000 1.373 103 W HN 0.863 nan 8.180 nan 0.000 0.507 104 G N 1.795 110.515 108.800 -0.133 0.000 2.683 104 G HA2 0.125 4.084 3.960 -0.000 0.000 0.260 104 G HA3 0.125 4.084 3.960 -0.000 0.000 0.260 104 G C 0.820 175.839 174.900 0.198 0.000 1.238 104 G CA -0.286 44.822 45.100 0.014 0.000 0.934 104 G HN 0.544 nan 8.290 nan 0.000 0.534 105 Q N -0.352 119.557 119.800 0.182 0.000 2.311 105 Q HA 0.221 4.561 4.340 -0.000 0.000 0.203 105 Q C 0.927 177.061 176.000 0.223 0.000 0.954 105 Q CA 1.115 57.044 55.803 0.210 0.000 0.885 105 Q CB -0.354 28.458 28.738 0.123 0.000 0.963 105 Q HN 1.893 nan 8.270 nan 0.000 0.471 106 G N 0.660 109.552 108.800 0.153 0.000 2.697 106 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 106 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 106 G C -0.755 174.147 174.900 0.004 0.000 1.179 106 G CA -0.336 44.722 45.100 -0.069 0.000 0.765 106 G HN 0.316 nan 8.290 nan 0.000 0.649 107 T N 0.727 115.312 114.554 0.051 0.000 2.856 107 T HA 0.723 5.072 4.350 -0.000 0.000 0.283 107 T C 0.206 174.940 174.700 0.056 0.000 1.008 107 T CA -0.407 61.725 62.100 0.053 0.000 0.997 107 T CB 1.945 70.864 68.868 0.084 0.000 0.992 107 T HN 0.772 nan 8.240 nan 0.000 0.454 108 T N 3.239 117.801 114.554 0.015 0.000 2.771 108 T HA 0.505 4.854 4.350 -0.000 0.000 0.291 108 T C -0.541 174.182 174.700 0.039 0.000 0.954 108 T CA -0.523 61.589 62.100 0.020 0.000 1.045 108 T CB 0.499 69.342 68.868 -0.041 0.000 0.917 108 T HN 0.396 nan 8.240 nan 0.000 0.484 109 L N 3.688 124.981 121.223 0.117 0.000 2.341 109 L HA 0.630 4.969 4.340 -0.000 0.000 0.278 109 L C -0.407 176.506 176.870 0.073 0.000 1.005 109 L CA -0.035 54.845 54.840 0.067 0.000 0.818 109 L CB 2.008 44.083 42.059 0.027 0.000 1.259 109 L HN 0.564 nan 8.230 nan 0.000 0.418 110 T N 4.348 118.910 114.554 0.014 0.000 2.812 110 T HA 0.521 4.870 4.350 -0.000 0.000 0.282 110 T C -0.830 173.899 174.700 0.048 0.000 0.990 110 T CA -0.365 61.745 62.100 0.017 0.000 0.960 110 T CB 1.434 70.254 68.868 -0.079 0.000 0.948 110 T HN 0.329 nan 8.240 nan 0.000 0.438 111 V N 3.489 123.450 119.914 0.078 0.000 2.334 111 V HA 0.683 4.802 4.120 -0.000 0.000 0.267 111 V C 0.225 176.384 176.094 0.110 0.000 1.040 111 V CA -0.340 62.005 62.300 0.075 0.000 0.866 111 V CB 0.709 32.570 31.823 0.063 0.000 1.019 111 V HN 0.889 nan 8.190 nan 0.000 0.468 112 S N 2.833 118.609 115.700 0.127 0.000 2.537 112 S HA 0.400 4.870 4.470 -0.000 0.000 0.270 112 S C 0.630 175.292 174.600 0.103 0.000 1.142 112 S CA -0.354 57.940 58.200 0.157 0.000 0.870 112 S CB 2.364 65.778 63.200 0.357 0.000 1.112 112 S HN 0.546 nan 8.310 nan 0.000 0.466 113 S N 1.782 117.510 115.700 0.046 0.000 2.558 113 S HA 0.330 4.799 4.470 -0.000 0.000 0.217 113 S C 0.964 175.565 174.600 0.002 0.000 0.975 113 S CA 0.362 58.574 58.200 0.019 0.000 0.912 113 S CB -0.192 63.006 63.200 -0.004 0.000 0.776 113 S HN 0.895 nan 8.310 nan 0.000 0.526 114 A N 1.532 124.332 122.820 -0.033 0.000 2.346 114 A HA 0.448 4.768 4.320 -0.000 0.000 0.255 114 A C 0.433 178.041 177.584 0.040 0.000 1.113 114 A CA 0.043 52.006 52.037 -0.123 0.000 0.798 114 A CB 0.018 18.695 19.000 -0.539 0.000 1.073 114 A HN 0.245 nan 8.150 nan 0.000 0.502 115 T N 1.515 116.099 114.554 0.049 0.000 2.767 115 T HA 0.411 4.761 4.350 -0.000 0.000 0.284 115 T C 0.244 175.129 174.700 0.309 0.000 0.973 115 T CA -0.024 62.172 62.100 0.159 0.000 0.996 115 T CB 0.695 69.641 68.868 0.130 0.000 0.927 115 T HN 0.645 nan 8.240 nan 0.000 0.456 116 T N 4.127 118.873 114.554 0.321 0.000 2.933 116 T HA 0.219 4.569 4.350 -0.000 0.000 0.306 116 T C 0.262 175.178 174.700 0.359 0.000 1.045 116 T CA 0.311 62.636 62.100 0.375 0.000 1.143 116 T CB 0.150 69.157 68.868 0.232 0.000 1.003 116 T HN 0.585 nan 8.240 nan 0.000 0.540 117 T N 2.608 117.435 114.554 0.455 0.000 2.928 117 T HA 0.603 4.952 4.350 -0.000 0.000 0.296 117 T C 0.005 174.867 174.700 0.269 0.000 1.000 117 T CA -0.707 61.597 62.100 0.341 0.000 0.989 117 T CB 1.514 70.624 68.868 0.404 0.000 1.005 117 T HN 0.761 nan 8.240 nan 0.000 0.442 118 A N 4.929 127.854 122.820 0.174 0.000 2.386 118 A HA 0.666 4.986 4.320 -0.000 0.000 0.248 118 A C -2.126 175.457 177.584 -0.001 0.000 1.082 118 A CA -1.181 50.914 52.037 0.097 0.000 0.789 118 A CB -0.273 18.779 19.000 0.087 0.000 1.025 118 A HN 0.547 nan 8.150 nan 0.000 0.490 119 P HA 0.245 nan 4.420 nan 0.000 0.274 119 P C -0.524 176.727 177.300 -0.081 0.000 1.237 119 P CA -0.192 62.882 63.100 -0.043 0.000 0.793 119 P CB 1.012 32.627 31.700 -0.141 0.000 0.977 120 S N 0.138 115.780 115.700 -0.096 0.000 2.509 120 S HA 0.477 4.947 4.470 -0.000 0.000 0.297 120 S C -0.284 174.069 174.600 -0.412 0.000 1.118 120 S CA -0.602 57.441 58.200 -0.262 0.000 1.074 120 S CB 0.995 64.077 63.200 -0.197 0.000 1.038 120 S HN 0.214 nan 8.310 nan 0.000 0.498 121 V N 3.804 123.348 119.914 -0.616 0.000 2.483 121 V HA 0.498 4.618 4.120 -0.000 0.000 0.297 121 V C -1.582 174.123 176.094 -0.649 0.000 1.027 121 V CA -0.641 61.370 62.300 -0.481 0.000 0.855 121 V CB 0.860 32.517 31.823 -0.276 0.000 0.995 121 V HN 0.821 nan 8.190 nan 0.000 0.424 122 Y N 5.436 125.739 120.300 0.006 0.000 2.462 122 Y HA 0.631 5.181 4.550 -0.000 0.000 0.346 122 Y C -2.362 173.556 175.900 0.030 0.000 0.976 122 Y CA -3.063 55.048 58.100 0.018 0.000 1.044 122 Y CB 2.235 40.708 38.460 0.021 0.000 1.230 122 Y HN 0.401 nan 8.280 nan 0.000 0.455 123 P HA 0.176 nan 4.420 nan 0.000 0.278 123 P C -1.069 176.312 177.300 0.135 0.000 1.238 123 P CA -0.287 62.902 63.100 0.148 0.000 0.794 123 P CB 1.336 33.124 31.700 0.146 0.000 0.955 124 L N 3.563 124.852 121.223 0.110 0.000 2.277 124 L HA 0.379 4.718 4.340 -0.000 0.000 0.284 124 L C -0.059 176.822 176.870 0.018 0.000 1.028 124 L CA -0.450 54.431 54.840 0.068 0.000 0.835 124 L CB 1.015 43.112 42.059 0.062 0.000 1.215 124 L HN 0.131 nan 8.230 nan 0.000 0.425 125 V N 4.563 124.497 119.914 0.033 0.000 2.656 125 V HA 0.575 4.694 4.120 -0.000 0.000 0.307 125 V C -1.550 174.572 176.094 0.045 0.000 1.051 125 V CA -1.430 60.891 62.300 0.034 0.000 0.893 125 V CB 1.844 33.755 31.823 0.146 0.000 0.999 125 V HN 0.674 nan 8.190 nan 0.000 0.426 133 G N 0.791 109.607 108.800 0.027 0.000 2.619 133 G HA2 0.024 3.984 3.960 -0.000 0.000 0.686 133 G HA3 0.024 3.984 3.960 -0.000 0.000 0.686 133 G C 0.485 175.399 174.900 0.023 0.000 1.256 133 G CA 0.473 45.585 45.100 0.020 0.000 0.826 133 G HN 1.793 nan 8.290 nan 0.000 0.619 134 S N -1.270 114.439 115.700 0.015 0.000 2.481 134 S HA 0.378 4.847 4.470 -0.000 0.000 0.231 134 S C 1.269 175.879 174.600 0.016 0.000 0.996 134 S CA 1.600 59.809 58.200 0.016 0.000 0.942 134 S CB -0.181 63.024 63.200 0.009 0.000 0.768 134 S HN 2.339 nan 8.310 nan 0.000 0.520 135 S N -0.389 115.317 115.700 0.009 0.000 2.632 135 S HA 0.775 5.245 4.470 -0.000 0.000 0.289 135 S C -1.064 173.533 174.600 -0.005 0.000 1.115 135 S CA -0.668 57.532 58.200 -0.000 0.000 0.889 135 S CB 1.888 65.075 63.200 -0.021 0.000 1.116 135 S HN 0.532 nan 8.310 nan 0.000 0.486 136 V N 1.284 121.182 119.914 -0.027 0.000 2.709 136 V HA 0.693 4.813 4.120 -0.000 0.000 0.308 136 V C -0.922 175.071 176.094 -0.167 0.000 1.062 136 V CA -0.182 62.079 62.300 -0.064 0.000 0.901 136 V CB 2.094 33.913 31.823 -0.007 0.000 1.003 136 V HN 1.122 nan 8.190 nan 0.000 0.425 137 T N 8.378 122.827 114.554 -0.175 0.000 2.749 137 T HA 0.635 4.985 4.350 -0.000 0.000 0.287 137 T C -0.276 174.251 174.700 -0.288 0.000 0.970 137 T CA -0.063 61.905 62.100 -0.219 0.000 0.980 137 T CB 0.609 69.391 68.868 -0.144 0.000 0.924 137 T HN 0.533 nan 8.240 nan 0.000 0.456 138 L N 1.929 122.914 121.223 -0.397 0.000 2.271 138 L HA 0.991 5.331 4.340 -0.000 0.000 0.265 138 L C 0.674 177.389 176.870 -0.258 0.000 1.013 138 L CA -0.996 53.601 54.840 -0.405 0.000 0.820 138 L CB 2.003 43.685 42.059 -0.627 0.000 1.352 138 L HN 0.799 nan 8.230 nan 0.000 0.443 139 G N -0.864 107.924 108.800 -0.021 0.000 2.506 139 G HA2 0.536 4.496 3.960 -0.000 0.000 0.292 139 G HA3 0.536 4.496 3.960 -0.000 0.000 0.292 139 G C -2.121 172.982 174.900 0.337 0.000 1.425 139 G CA -0.443 44.803 45.100 0.245 0.000 0.788 139 G HN 0.630 nan 8.290 nan 0.000 0.490 140 c N -0.409 118.382 118.600 0.318 0.000 2.634 140 c HA 0.772 5.342 4.570 -0.000 0.000 0.313 140 c C -0.378 173.774 174.090 0.103 0.000 1.198 140 c CA -0.717 55.688 56.329 0.127 0.000 1.605 140 c CB 0.953 43.436 42.510 -0.044 0.000 2.196 140 c HN 0.839 nan 8.230 nan 0.000 0.486 141 L N 3.217 124.501 121.223 0.100 0.000 2.287 141 L HA 0.767 5.106 4.340 -0.000 0.000 0.287 141 L C -0.695 176.224 176.870 0.080 0.000 1.022 141 L CA 0.135 55.046 54.840 0.118 0.000 0.814 141 L CB 1.086 43.244 42.059 0.165 0.000 1.217 141 L HN 0.573 nan 8.230 nan 0.000 0.420 142 V N 5.369 125.336 119.914 0.088 0.000 2.384 142 V HA 0.565 4.685 4.120 -0.000 0.000 0.287 142 V C -0.062 176.164 176.094 0.220 0.000 1.020 142 V CA -0.689 61.657 62.300 0.078 0.000 0.850 142 V CB 1.154 32.990 31.823 0.022 0.000 0.987 142 V HN 0.722 nan 8.190 nan 0.000 0.436 143 K N 2.342 122.855 120.400 0.188 0.000 2.426 143 K HA 0.657 4.977 4.320 -0.000 0.000 0.251 143 K C 0.695 177.386 176.600 0.150 0.000 0.941 143 K CA -0.268 56.125 56.287 0.177 0.000 0.808 143 K CB 2.090 34.689 32.500 0.165 0.000 1.265 143 K HN 0.932 nan 8.250 nan 0.000 0.432 144 G N 1.658 110.504 108.800 0.077 0.000 2.147 144 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 144 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 144 G C -0.420 174.545 174.900 0.108 0.000 1.005 144 G CA 0.925 46.011 45.100 -0.023 0.000 0.713 144 G HN 0.599 nan 8.290 nan 0.000 0.515 145 Y N -1.717 118.675 120.300 0.154 0.000 2.376 145 Y HA 0.841 5.391 4.550 -0.000 0.000 0.325 145 Y C -0.320 175.845 175.900 0.441 0.000 1.199 145 Y CA -2.710 55.436 58.100 0.076 0.000 1.206 145 Y CB 1.212 39.443 38.460 -0.381 0.000 1.229 145 Y HN 0.332 nan 8.280 nan 0.000 0.480 146 F N 4.066 124.259 119.950 0.405 0.000 2.635 146 F HA 0.598 5.125 4.527 -0.000 0.000 0.314 146 F C -2.895 173.192 175.800 0.479 0.000 1.119 146 F CA -2.417 55.831 58.000 0.413 0.000 1.000 146 F CB 2.312 41.462 39.000 0.250 0.000 1.278 146 F HN 0.443 nan 8.300 nan 0.000 0.446 147 P HA 0.233 nan 4.420 nan 0.000 0.306 147 P C -0.969 176.238 177.300 -0.155 0.000 1.309 147 P CA -0.244 62.358 63.100 -0.830 0.000 0.759 147 P CB 0.988 32.201 31.700 -0.811 0.000 1.314 148 E N 0.204 120.150 120.200 -0.423 0.000 2.408 148 E HA 0.180 4.530 4.350 -0.000 0.000 0.259 148 E C -1.757 174.764 176.600 -0.132 0.000 1.110 148 E CA -1.151 55.101 56.400 -0.247 0.000 0.929 148 E CB -0.259 29.155 29.700 -0.477 0.000 0.971 148 E HN 0.445 nan 8.360 nan 0.000 0.438 149 P HA 0.317 nan 4.420 nan 0.000 0.292 149 P C -1.093 176.183 177.300 -0.039 0.000 1.304 149 P CA -0.552 62.522 63.100 -0.044 0.000 0.848 149 P CB 1.180 32.844 31.700 -0.061 0.000 1.260 150 V N -0.591 119.237 119.914 -0.143 0.000 2.769 150 V HA 0.529 4.649 4.120 -0.000 0.000 0.312 150 V C 0.104 176.109 176.094 -0.150 0.000 1.061 150 V CA -0.349 61.791 62.300 -0.266 0.000 0.931 150 V CB 1.978 33.391 31.823 -0.683 0.000 1.010 150 V HN 0.788 nan 8.190 nan 0.000 0.433 151 T N 3.620 118.092 114.554 -0.136 0.000 2.885 151 T HA 0.758 5.108 4.350 -0.000 0.000 0.285 151 T C -1.311 173.306 174.700 -0.137 0.000 1.019 151 T CA -0.399 61.640 62.100 -0.101 0.000 1.010 151 T CB 1.461 70.285 68.868 -0.073 0.000 1.022 151 T HN 0.422 nan 8.240 nan 0.000 0.466 152 V N 4.992 124.833 119.914 -0.123 0.000 2.577 152 V HA 0.585 4.704 4.120 -0.000 0.000 0.303 152 V C -0.181 175.805 176.094 -0.180 0.000 1.042 152 V CA -0.884 61.294 62.300 -0.204 0.000 0.872 152 V CB 1.877 33.585 31.823 -0.191 0.000 0.998 152 V HN 0.895 nan 8.190 nan 0.000 0.423 153 K N 2.441 122.671 120.400 -0.284 0.000 2.346 153 K HA 0.674 4.993 4.320 -0.000 0.000 0.238 153 K C -1.772 174.588 176.600 -0.401 0.000 1.039 153 K CA -0.737 55.445 56.287 -0.176 0.000 0.861 153 K CB 2.585 35.024 32.500 -0.101 0.000 1.278 153 K HN 0.557 nan 8.250 nan 0.000 0.460 154 W N 0.791 122.050 121.300 -0.068 0.000 2.739 154 W HA 0.275 4.935 4.660 -0.000 0.000 0.331 154 W C -0.379 176.112 176.519 -0.047 0.000 1.049 154 W CA -0.379 56.923 57.345 -0.072 0.000 1.234 154 W CB 1.226 30.657 29.460 -0.047 0.000 1.404 154 W HN 0.598 nan 8.180 nan 0.000 0.477 155 N N 3.333 122.117 118.700 0.140 0.000 2.714 155 N HA -0.296 4.444 4.740 -0.000 0.000 0.252 155 N C -0.556 175.100 175.510 0.243 0.000 1.014 155 N CA 1.578 54.729 53.050 0.168 0.000 0.735 155 N CB -1.927 36.699 38.487 0.231 0.000 0.924 155 N HN 0.752 nan 8.380 nan 0.000 0.540 156 Y N -3.047 117.279 120.300 0.042 0.000 4.604 156 Y HA -0.251 4.299 4.550 -0.000 0.000 0.230 156 Y C 1.629 177.549 175.900 0.034 0.000 1.066 156 Y CA 1.889 60.002 58.100 0.021 0.000 1.990 156 Y CB -1.566 36.906 38.460 0.021 0.000 1.619 156 Y HN 0.598 nan 8.280 nan 0.000 0.649 157 G N -1.967 106.918 108.800 0.141 0.000 2.232 157 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.226 157 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.226 157 G C 1.125 176.101 174.900 0.127 0.000 0.996 157 G CA 0.563 45.737 45.100 0.123 0.000 0.626 157 G HN 1.313 nan 8.290 nan 0.000 0.509 158 A N -0.598 122.312 122.820 0.149 0.000 1.972 158 A HA 0.443 4.762 4.320 -0.000 0.000 0.219 158 A C 1.341 178.990 177.584 0.109 0.000 1.169 158 A CA 1.768 53.878 52.037 0.122 0.000 0.635 158 A CB -0.060 19.020 19.000 0.133 0.000 0.810 158 A HN 1.212 nan 8.150 nan 0.000 0.446 159 L N 1.204 122.510 121.223 0.138 0.000 2.288 159 L HA 0.362 4.702 4.340 -0.000 0.000 0.283 159 L C 1.023 177.955 176.870 0.104 0.000 1.072 159 L CA 0.596 55.501 54.840 0.108 0.000 0.862 159 L CB 0.660 42.799 42.059 0.133 0.000 1.245 159 L HN 0.279 nan 8.230 nan 0.000 0.432 160 S N 0.327 116.063 115.700 0.059 0.000 2.641 160 S HA 0.151 4.620 4.470 -0.000 0.000 0.239 160 S C 0.733 175.342 174.600 0.015 0.000 1.081 160 S CA 0.299 58.532 58.200 0.054 0.000 0.904 160 S CB -0.206 63.026 63.200 0.053 0.000 0.803 160 S HN 0.610 nan 8.310 nan 0.000 0.510 161 S N 1.097 116.795 115.700 -0.004 0.000 2.576 161 S HA 0.541 5.011 4.470 -0.000 0.000 0.276 161 S C 1.231 175.796 174.600 -0.059 0.000 1.339 161 S CA 0.186 58.372 58.200 -0.023 0.000 1.039 161 S CB 0.357 63.547 63.200 -0.018 0.000 0.902 161 S HN 1.695 nan 8.310 nan 0.000 0.516 162 G N 0.845 109.608 108.800 -0.062 0.000 2.153 162 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.252 162 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.252 162 G C -0.018 174.800 174.900 -0.136 0.000 0.994 162 G CA 0.075 45.118 45.100 -0.094 0.000 0.698 162 G HN 1.164 nan 8.290 nan 0.000 0.521 163 V N 1.204 121.056 119.914 -0.103 0.000 2.509 163 V HA 0.708 4.828 4.120 -0.000 0.000 0.284 163 V C 0.375 176.451 176.094 -0.030 0.000 1.047 163 V CA -0.530 61.711 62.300 -0.100 0.000 0.952 163 V CB 1.558 33.383 31.823 0.003 0.000 0.988 163 V HN 0.306 nan 8.190 nan 0.000 0.469 164 R N 2.631 123.122 120.500 -0.015 0.000 2.507 164 R HA 0.428 4.767 4.340 -0.000 0.000 0.298 164 R C -0.887 175.449 176.300 0.060 0.000 1.087 164 R CA -0.386 55.722 56.100 0.013 0.000 0.917 164 R CB 1.687 31.978 30.300 -0.014 0.000 1.173 164 R HN 0.673 nan 8.270 nan 0.000 0.472 165 T N 2.087 116.687 114.554 0.076 0.000 2.772 165 T HA 0.281 4.631 4.350 -0.000 0.000 0.288 165 T C 0.196 174.939 174.700 0.072 0.000 0.994 165 T CA -0.381 61.775 62.100 0.093 0.000 0.951 165 T CB 2.069 70.998 68.868 0.102 0.000 0.933 165 T HN 0.068 nan 8.240 nan 0.000 0.447 166 V N 4.142 124.101 119.914 0.076 0.000 2.834 166 V HA 0.324 4.443 4.120 -0.000 0.000 0.301 166 V C 0.721 176.862 176.094 0.079 0.000 1.066 166 V CA -0.458 61.883 62.300 0.068 0.000 1.052 166 V CB 1.514 33.376 31.823 0.066 0.000 1.021 166 V HN 1.124 nan 8.190 nan 0.000 0.480 167 S N 3.962 119.706 115.700 0.072 0.000 2.560 167 S HA 0.150 4.619 4.470 -0.000 0.000 0.284 167 S C 0.266 174.934 174.600 0.114 0.000 1.327 167 S CA -0.259 57.991 58.200 0.084 0.000 1.055 167 S CB 0.444 63.687 63.200 0.071 0.000 0.868 167 S HN 1.082 nan 8.310 nan 0.000 0.506 168 S N 1.582 117.370 115.700 0.146 0.000 2.572 168 S HA 0.449 4.918 4.470 -0.000 0.000 0.279 168 S C -0.135 174.592 174.600 0.211 0.000 1.341 168 S CA -0.866 57.462 58.200 0.213 0.000 1.043 168 S CB 0.305 63.670 63.200 0.276 0.000 0.887 168 S HN 0.700 nan 8.310 nan 0.000 0.516 169 V N 2.717 122.743 119.914 0.188 0.000 2.604 169 V HA 0.492 4.611 4.120 -0.000 0.000 0.305 169 V C -0.406 175.691 176.094 0.005 0.000 1.043 169 V CA -0.914 61.447 62.300 0.102 0.000 0.888 169 V CB 1.567 33.423 31.823 0.056 0.000 0.995 169 V HN 0.896 nan 8.190 nan 0.000 0.429 170 L N 4.179 125.328 121.223 -0.123 0.000 2.282 170 L HA 0.599 4.938 4.340 -0.000 0.000 0.288 170 L C -0.368 176.369 176.870 -0.220 0.000 1.033 170 L CA 0.607 55.196 54.840 -0.417 0.000 0.807 170 L CB 1.101 42.861 42.059 -0.498 0.000 1.209 170 L HN 0.778 nan 8.230 nan 0.000 0.423 171 Q N 3.388 123.070 119.800 -0.198 0.000 2.263 171 Q HA 0.320 4.660 4.340 -0.000 0.000 0.266 171 Q C -0.555 175.403 176.000 -0.070 0.000 1.002 171 Q CA -0.198 55.545 55.803 -0.099 0.000 0.790 171 Q CB 1.733 30.446 28.738 -0.041 0.000 1.272 171 Q HN 0.866 nan 8.270 nan 0.000 0.435 172 S N 2.311 117.962 115.700 -0.083 0.000 3.698 172 S HA -0.233 4.237 4.470 -0.000 0.000 0.338 172 S C 0.759 175.267 174.600 -0.154 0.000 1.089 172 S CA 1.111 59.277 58.200 -0.056 0.000 0.991 172 S CB -1.748 61.474 63.200 0.037 0.000 0.909 172 S HN 1.321 nan 8.310 nan 0.000 0.485 173 G N -1.194 107.394 108.800 -0.354 0.000 2.176 173 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 173 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 173 G C -0.149 174.097 174.900 -1.090 0.000 0.979 173 G CA 0.355 45.007 45.100 -0.746 0.000 0.641 173 G HN 0.775 nan 8.290 nan 0.000 0.530 174 F N -0.880 118.931 119.950 -0.232 0.000 2.588 174 F HA 0.767 5.294 4.527 -0.000 0.000 0.314 174 F C 0.072 175.653 175.800 -0.365 0.000 1.069 174 F CA -1.611 56.291 58.000 -0.164 0.000 0.931 174 F CB 1.240 40.185 39.000 -0.091 0.000 1.260 174 F HN -0.012 nan 8.300 nan 0.000 0.465 175 Y N 0.462 120.656 120.300 -0.176 0.000 2.419 175 Y HA 0.605 5.154 4.550 -0.000 0.000 0.328 175 Y C 0.250 175.853 175.900 -0.495 0.000 1.162 175 Y CA -0.518 57.304 58.100 -0.464 0.000 1.174 175 Y CB 2.065 40.001 38.460 -0.874 0.000 1.228 175 Y HN 0.554 nan 8.280 nan 0.000 0.473 176 S N 2.871 118.559 115.700 -0.019 0.000 2.541 176 S HA 0.867 5.337 4.470 -0.000 0.000 0.271 176 S C -1.596 173.137 174.600 0.223 0.000 1.133 176 S CA -0.758 57.525 58.200 0.139 0.000 0.876 176 S CB 1.751 65.013 63.200 0.103 0.000 1.105 176 S HN 0.737 nan 8.310 nan 0.000 0.470 177 L N -1.112 120.269 121.223 0.263 0.000 2.491 177 L HA 0.990 5.330 4.340 -0.000 0.000 0.254 177 L C -0.984 175.975 176.870 0.148 0.000 1.048 177 L CA -0.589 54.368 54.840 0.195 0.000 0.855 177 L CB 1.454 43.639 42.059 0.209 0.000 1.466 177 L HN 0.633 nan 8.230 nan 0.000 0.409 178 S N 0.288 116.061 115.700 0.123 0.000 2.557 178 S HA 0.757 5.227 4.470 -0.000 0.000 0.291 178 S C -1.038 173.639 174.600 0.128 0.000 1.116 178 S CA -0.526 57.744 58.200 0.116 0.000 0.992 178 S CB 1.544 64.804 63.200 0.099 0.000 1.028 178 S HN 0.841 nan 8.310 nan 0.000 0.484 179 S N 2.818 118.623 115.700 0.175 0.000 2.473 179 S HA 0.822 5.292 4.470 -0.000 0.000 0.307 179 S C -1.226 173.578 174.600 0.340 0.000 1.094 179 S CA -0.561 57.798 58.200 0.264 0.000 1.070 179 S CB 0.166 63.566 63.200 0.333 0.000 1.019 179 S HN 0.515 nan 8.310 nan 0.000 0.480 180 L N 3.991 125.310 121.223 0.159 0.000 2.354 180 L HA 0.765 5.105 4.340 -0.000 0.000 0.264 180 L C -0.863 175.807 176.870 -0.333 0.000 1.008 180 L CA -0.856 53.950 54.840 -0.057 0.000 0.819 180 L CB 2.261 44.284 42.059 -0.060 0.000 1.339 180 L HN 0.514 nan 8.230 nan 0.000 0.420 181 V N -2.116 117.412 119.914 -0.643 0.000 2.789 181 V HA 0.749 4.868 4.120 -0.000 0.000 0.311 181 V C -0.425 175.395 176.094 -0.456 0.000 1.073 181 V CA -0.474 61.414 62.300 -0.686 0.000 0.921 181 V CB 1.672 32.808 31.823 -1.144 0.000 1.009 181 V HN 0.695 nan 8.190 nan 0.000 0.426 182 T N 3.060 117.428 114.554 -0.310 0.000 2.779 182 T HA 0.717 5.066 4.350 -0.000 0.000 0.280 182 T C -0.723 173.866 174.700 -0.186 0.000 0.987 182 T CA -0.338 61.630 62.100 -0.220 0.000 0.966 182 T CB 1.554 70.334 68.868 -0.146 0.000 0.933 182 T HN 0.803 nan 8.240 nan 0.000 0.442 183 V N 5.430 125.249 119.914 -0.158 0.000 2.971 183 V HA 0.529 4.649 4.120 -0.000 0.000 0.309 183 V C -2.559 173.513 176.094 -0.037 0.000 1.130 183 V CA -2.650 59.590 62.300 -0.101 0.000 0.964 183 V CB 2.751 34.501 31.823 -0.122 0.000 1.029 183 V HN 0.613 nan 8.190 nan 0.000 0.427 184 P HA 0.153 nan 4.420 nan 0.000 0.265 184 P C 0.438 177.776 177.300 0.062 0.000 1.193 184 P CA 0.399 63.513 63.100 0.022 0.000 0.765 184 P CB 0.693 32.407 31.700 0.023 0.000 0.823 185 S N 1.144 116.884 115.700 0.067 0.000 2.474 185 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 185 S C 1.753 176.415 174.600 0.103 0.000 0.997 185 S CA 1.306 59.573 58.200 0.111 0.000 0.949 185 S CB -0.528 62.724 63.200 0.088 0.000 0.766 185 S HN 0.498 nan 8.310 nan 0.000 0.517 186 S N 1.471 117.212 115.700 0.069 0.000 2.370 186 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 186 S C 2.188 176.827 174.600 0.065 0.000 1.033 186 S CA 1.741 59.972 58.200 0.052 0.000 1.011 186 S CB -0.829 62.393 63.200 0.037 0.000 0.852 186 S HN 0.858 nan 8.310 nan 0.000 0.457 187 T N -3.504 111.108 114.554 0.096 0.000 3.100 187 T HA 0.121 4.471 4.350 -0.000 0.000 0.253 187 T C -0.176 174.641 174.700 0.195 0.000 1.118 187 T CA -0.163 62.005 62.100 0.114 0.000 1.058 187 T CB -0.204 68.725 68.868 0.102 0.000 0.953 187 T HN 0.508 nan 8.240 nan 0.000 0.515 188 W N 2.375 123.677 121.300 0.003 0.000 2.900 188 W HA 0.508 5.168 4.660 -0.000 0.000 0.336 188 W C -2.622 173.901 176.519 0.008 0.000 1.064 188 W CA -2.265 55.084 57.345 0.008 0.000 1.237 188 W CB 2.153 31.614 29.460 0.001 0.000 1.391 188 W HN -0.214 nan 8.180 nan 0.000 0.468 189 P HA 0.056 nan 4.420 nan 0.000 0.256 189 P C 0.727 177.809 177.300 -0.364 0.000 1.384 189 P CA 0.385 62.878 63.100 -1.011 0.000 0.879 189 P CB 0.450 31.476 31.700 -1.123 0.000 1.403 190 S N -0.587 115.015 115.700 -0.164 0.000 2.400 190 S HA -0.131 4.339 4.470 -0.000 0.000 0.232 190 S C 0.985 175.571 174.600 -0.023 0.000 1.025 190 S CA 1.092 59.250 58.200 -0.071 0.000 0.993 190 S CB -0.365 62.822 63.200 -0.023 0.000 0.808 190 S HN 0.408 nan 8.310 nan 0.000 0.478 191 Q N -0.199 119.617 119.800 0.028 0.000 2.458 191 Q HA 0.446 4.786 4.340 -0.000 0.000 0.282 191 Q C -0.969 175.121 176.000 0.149 0.000 1.106 191 Q CA -0.488 55.362 55.803 0.078 0.000 0.814 191 Q CB 1.542 30.335 28.738 0.092 0.000 1.425 191 Q HN -0.048 nan 8.270 nan 0.000 0.437 192 T N 0.936 115.581 114.554 0.151 0.000 2.884 192 T HA 0.324 4.674 4.350 -0.000 0.000 0.298 192 T C -0.762 174.090 174.700 0.254 0.000 0.998 192 T CA -0.151 62.066 62.100 0.195 0.000 1.124 192 T CB 0.362 69.321 68.868 0.152 0.000 0.931 192 T HN 0.207 nan 8.240 nan 0.000 0.531 193 V N 5.595 125.701 119.914 0.320 0.000 2.483 193 V HA 0.525 4.645 4.120 -0.000 0.000 0.297 193 V C -0.318 175.954 176.094 0.296 0.000 1.027 193 V CA -0.676 61.806 62.300 0.302 0.000 0.855 193 V CB 1.486 33.446 31.823 0.228 0.000 0.995 193 V HN 0.758 nan 8.190 nan 0.000 0.424 194 I N 4.810 125.533 120.570 0.255 0.000 2.545 194 I HA 0.523 4.693 4.170 -0.000 0.000 0.292 194 I C -0.105 175.947 176.117 -0.108 0.000 1.040 194 I CA -0.476 60.865 61.300 0.069 0.000 1.068 194 I CB 1.961 39.954 38.000 -0.011 0.000 1.251 194 I HN 0.796 nan 8.210 nan 0.000 0.424 195 c N 3.082 121.405 118.600 -0.461 0.000 2.329 195 c HA 0.645 5.214 4.570 -0.000 0.000 0.329 195 c C -0.463 173.248 174.090 -0.632 0.000 1.275 195 c CA -0.832 54.898 56.329 -0.997 0.000 1.726 195 c CB -0.033 41.452 42.510 -1.708 0.000 2.291 195 c HN 0.756 nan 8.230 nan 0.000 0.514 196 N N 2.171 120.506 118.700 -0.609 0.000 2.444 196 N HA 0.586 5.326 4.740 -0.000 0.000 0.262 196 N C -0.870 174.424 175.510 -0.359 0.000 0.974 196 N CA -0.366 52.418 53.050 -0.444 0.000 0.933 196 N CB 1.729 39.947 38.487 -0.450 0.000 1.137 196 N HN 0.670 nan 8.380 nan 0.000 0.498 197 V N 1.030 120.773 119.914 -0.285 0.000 2.459 197 V HA 0.847 4.967 4.120 -0.000 0.000 0.295 197 V C -0.182 175.809 176.094 -0.171 0.000 1.029 197 V CA -0.853 61.304 62.300 -0.238 0.000 0.874 197 V CB 1.343 33.023 31.823 -0.239 0.000 0.985 197 V HN 0.753 nan 8.190 nan 0.000 0.438 198 A N 2.964 125.696 122.820 -0.148 0.000 2.371 198 A HA 0.688 5.008 4.320 -0.000 0.000 0.311 198 A C -0.768 176.772 177.584 -0.074 0.000 1.068 198 A CA -0.515 51.464 52.037 -0.096 0.000 0.744 198 A CB 1.007 19.959 19.000 -0.079 0.000 1.239 198 A HN 0.983 nan 8.150 nan 0.000 0.435 199 H N 4.472 123.443 119.070 -0.164 0.000 2.736 199 H HA 0.295 4.851 4.556 -0.000 0.000 0.271 199 H C -2.253 173.020 175.328 -0.092 0.000 1.184 199 H CA -1.946 54.002 56.048 -0.167 0.000 1.378 199 H CB 1.580 31.241 29.762 -0.168 0.000 1.428 199 H HN 0.367 nan 8.280 nan 0.000 0.500 200 P HA -0.121 nan 4.420 nan 0.000 0.218 200 P C 1.347 178.476 177.300 -0.284 0.000 1.148 200 P CA 1.443 64.419 63.100 -0.207 0.000 0.822 200 P CB 0.218 31.829 31.700 -0.147 0.000 0.784 201 A N 0.041 122.549 122.820 -0.520 0.000 1.972 201 A HA -0.134 4.185 4.320 -0.000 0.000 0.219 201 A C 2.116 179.559 177.584 -0.235 0.000 1.169 201 A CA 2.063 53.872 52.037 -0.379 0.000 0.635 201 A CB -1.269 17.486 19.000 -0.409 0.000 0.810 201 A HN 0.356 nan 8.150 nan 0.000 0.446 202 S N -1.955 113.596 115.700 -0.248 0.000 2.557 202 S HA 0.199 4.669 4.470 -0.000 0.000 0.223 202 S C 0.348 174.952 174.600 0.007 0.000 0.969 202 S CA 0.092 58.303 58.200 0.018 0.000 0.927 202 S CB 0.062 63.411 63.200 0.248 0.000 0.806 202 S HN 0.326 nan 8.310 nan 0.000 0.489 203 K N 1.528 121.898 120.400 -0.049 0.000 3.278 203 K HA -0.109 4.210 4.320 -0.000 0.000 0.270 203 K C -0.790 175.809 176.600 -0.001 0.000 0.955 203 K CA 0.761 57.032 56.287 -0.028 0.000 0.723 203 K CB -2.734 29.755 32.500 -0.017 0.000 1.382 203 K HN 0.563 nan 8.250 nan 0.000 0.461 204 T N 1.454 116.016 114.554 0.014 0.000 2.795 204 T HA 0.382 4.732 4.350 -0.000 0.000 0.282 204 T C -0.147 174.545 174.700 -0.012 0.000 0.980 204 T CA -0.623 61.489 62.100 0.020 0.000 1.012 204 T CB 1.750 70.656 68.868 0.064 0.000 0.936 204 T HN 0.027 nan 8.240 nan 0.000 0.457 205 E N 3.168 123.353 120.200 -0.025 0.000 2.281 205 E HA 0.467 4.817 4.350 -0.000 0.000 0.266 205 E C -1.182 175.387 176.600 -0.052 0.000 0.893 205 E CA -0.597 55.778 56.400 -0.042 0.000 0.798 205 E CB 1.980 31.666 29.700 -0.024 0.000 1.245 205 E HN 0.534 nan 8.360 nan 0.000 0.410 206 L N -0.236 120.936 121.223 -0.086 0.000 2.479 206 L HA 0.740 5.079 4.340 -0.000 0.000 0.255 206 L C -1.017 175.769 176.870 -0.140 0.000 1.026 206 L CA -0.957 53.827 54.840 -0.094 0.000 0.842 206 L CB 1.333 43.334 42.059 -0.096 0.000 1.444 206 L HN 0.288 nan 8.230 nan 0.000 0.409 207 I N 1.138 121.634 120.570 -0.123 0.000 2.545 207 I HA 0.696 4.866 4.170 -0.000 0.000 0.292 207 I C -0.740 175.304 176.117 -0.120 0.000 1.040 207 I CA -0.343 60.865 61.300 -0.154 0.000 1.068 207 I CB 2.078 40.020 38.000 -0.096 0.000 1.251 207 I HN 0.637 nan 8.210 nan 0.000 0.424 208 K N 4.778 125.090 120.400 -0.147 0.000 2.507 208 K HA 0.634 4.953 4.320 -0.000 0.000 0.252 208 K C -1.270 175.311 176.600 -0.032 0.000 0.943 208 K CA -0.751 55.486 56.287 -0.083 0.000 0.808 208 K CB 1.035 33.474 32.500 -0.103 0.000 1.142 208 K HN 0.273 nan 8.250 nan 0.000 0.426 209 R N 3.786 124.308 120.500 0.037 0.000 2.254 209 R HA 0.393 4.733 4.340 -0.000 0.000 0.318 209 R C -0.163 176.234 176.300 0.161 0.000 1.031 209 R CA -0.537 55.626 56.100 0.105 0.000 0.905 209 R CB 0.338 30.701 30.300 0.105 0.000 1.050 209 R HN 0.469 nan 8.270 nan 0.000 0.456 210 I N 2.655 123.372 120.570 0.245 0.000 2.337 210 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 210 I C 0.300 176.702 176.117 0.474 0.000 1.046 210 I CA -0.287 61.199 61.300 0.311 0.000 1.324 210 I CB 0.507 38.656 38.000 0.249 0.000 1.409 210 I HN 0.537 nan 8.210 nan 0.000 0.494 211 E N 8.554 128.976 120.200 0.371 0.000 2.227 211 E HA 0.495 4.844 4.350 -0.000 0.000 0.268 211 E C -1.665 175.125 176.600 0.317 0.000 0.907 211 E CA -1.507 55.057 56.400 0.274 0.000 0.786 211 E CB 2.079 31.863 29.700 0.142 0.000 1.191 211 E HN 0.257 nan 8.360 nan 0.000 0.411 212 P HA -0.097 nan 4.420 nan 0.000 0.214 212 P C -0.206 177.161 177.300 0.111 0.000 1.162 212 P CA 0.434 63.599 63.100 0.109 0.000 0.871 212 P CB 0.245 31.807 31.700 -0.231 0.000 0.783 213 R N 0.000 120.526 120.500 0.043 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 R CA 0.000 56.124 56.100 0.041 0.000 0.921 213 R CB 0.000 30.336 30.300 0.060 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535