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 1z9u_1_B DATA FIRST_RESID 2 DATA SEQUENCE VEIIPVSTTL ELRAADESHV PALHQLVLKN KAWLQQSLDW PQYVTSQEET DATA SEQUENCE RKHVQGNILL HQRGYAKMYL IFCQNEMAGV LSFNAIEPIN KAAYIGYWLD DATA SEQUENCE ESFQGQGIMS QSLQALMTHY ARRGDIRRFV IKCRVDNQAS NAVARRNHFT DATA SEQUENCE LEGCMKQAEY LNGDYHDVNM YARIID 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.114 176.094 0.034 0.000 1.182 2 V CA 0.000 62.304 62.300 0.007 0.000 1.235 2 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 3 E N 3.979 124.215 120.200 0.060 0.000 2.180 3 E HA 0.619 4.970 4.350 0.002 0.000 0.283 3 E C -1.127 175.548 176.600 0.125 0.000 1.061 3 E CA -0.429 56.041 56.400 0.115 0.000 0.861 3 E CB 0.931 30.746 29.700 0.192 0.000 1.056 3 E HN 0.718 nan 8.360 nan 0.000 0.407 4 I N 6.236 126.847 120.570 0.069 0.000 2.466 4 I HA 0.326 4.497 4.170 0.002 0.000 0.289 4 I C -0.312 175.775 176.117 -0.050 0.000 1.026 4 I CA -0.836 60.478 61.300 0.023 0.000 1.078 4 I CB 1.803 39.797 38.000 -0.009 0.000 1.249 4 I HN 0.433 nan 8.210 nan 0.000 0.429 5 I N 7.938 128.421 120.570 -0.144 0.000 2.312 5 I HA 0.293 4.464 4.170 0.002 0.000 0.290 5 I C -2.144 173.875 176.117 -0.164 0.000 1.008 5 I CA -1.925 59.215 61.300 -0.266 0.000 1.226 5 I CB 1.387 39.057 38.000 -0.549 0.000 1.371 5 I HN 0.212 nan 8.210 nan 0.000 0.468 6 P HA 0.085 nan 4.420 nan 0.000 0.271 6 P C 0.248 177.504 177.300 -0.073 0.000 1.216 6 P CA -0.009 63.052 63.100 -0.066 0.000 0.776 6 P CB 2.005 33.683 31.700 -0.037 0.000 0.881 7 V N 1.287 121.163 119.914 -0.064 0.000 2.950 7 V HA 0.101 4.222 4.120 0.002 0.000 0.231 7 V C 1.175 177.244 176.094 -0.043 0.000 1.205 7 V CA 1.528 63.790 62.300 -0.063 0.000 1.239 7 V CB 0.099 31.876 31.823 -0.077 0.000 1.050 7 V HN 0.800 nan 8.190 nan 0.000 0.498 8 S N -0.932 114.747 115.700 -0.035 0.000 2.819 8 S HA 0.221 4.692 4.470 0.002 0.000 0.299 8 S C 0.839 175.429 174.600 -0.016 0.000 1.192 8 S CA 0.435 58.621 58.200 -0.023 0.000 0.847 8 S CB 1.133 64.320 63.200 -0.021 0.000 1.224 8 S HN 0.413 nan 8.310 nan 0.000 0.537 9 T N -1.899 112.649 114.554 -0.010 0.000 3.035 9 T HA 0.049 4.400 4.350 0.002 0.000 0.268 9 T C 1.326 176.026 174.700 0.001 0.000 1.109 9 T CA 1.671 63.768 62.100 -0.005 0.000 1.119 9 T CB -0.926 67.941 68.868 -0.002 0.000 0.900 9 T HN 0.591 nan 8.240 nan 0.000 0.503 10 T N 1.147 115.701 114.554 0.000 0.000 3.033 10 T HA 0.410 4.761 4.350 0.002 0.000 0.248 10 T C 0.429 175.129 174.700 0.000 0.000 1.040 10 T CA 0.181 62.286 62.100 0.008 0.000 1.133 10 T CB -0.000 68.875 68.868 0.012 0.000 0.895 10 T HN 0.297 nan 8.240 nan 0.000 0.465 11 L N 1.942 123.156 121.223 -0.015 0.000 2.346 11 L HA 0.626 4.967 4.340 0.002 0.000 0.274 11 L C -0.459 176.394 176.870 -0.028 0.000 1.007 11 L CA -0.849 53.972 54.840 -0.031 0.000 0.818 11 L CB 1.977 44.003 42.059 -0.055 0.000 1.284 11 L HN 0.274 nan 8.230 nan 0.000 0.424 12 E N 2.816 123.007 120.200 -0.014 0.000 2.433 12 E HA 0.599 4.950 4.350 0.002 0.000 0.278 12 E C -1.731 174.866 176.600 -0.004 0.000 0.976 12 E CA -1.000 55.386 56.400 -0.024 0.000 0.793 12 E CB 2.191 31.879 29.700 -0.020 0.000 1.311 12 E HN 0.387 nan 8.360 nan 0.000 0.460 13 L N 1.653 122.847 121.223 -0.050 0.000 2.287 13 L HA 0.563 4.904 4.340 0.002 0.000 0.287 13 L C -0.103 176.827 176.870 0.100 0.000 1.022 13 L CA -0.765 54.065 54.840 -0.018 0.000 0.814 13 L CB 1.190 43.100 42.059 -0.248 0.000 1.217 13 L HN 0.385 nan 8.230 nan 0.000 0.420 14 R N 2.649 123.278 120.500 0.215 0.000 2.387 14 R HA 0.619 4.960 4.340 0.002 0.000 0.314 14 R C -0.216 176.257 176.300 0.289 0.000 0.958 14 R CA -0.799 55.423 56.100 0.203 0.000 0.846 14 R CB 1.918 32.243 30.300 0.042 0.000 1.147 14 R HN 0.712 nan 8.270 nan 0.000 0.447 15 A N 2.441 125.417 122.820 0.259 0.000 2.567 15 A HA 0.271 4.592 4.320 0.002 0.000 0.240 15 A C 0.517 178.109 177.584 0.013 0.000 1.053 15 A CA 0.006 52.008 52.037 -0.057 0.000 0.755 15 A CB 0.067 18.932 19.000 -0.225 0.000 0.978 15 A HN 0.847 nan 8.150 nan 0.000 0.507 16 A N 3.270 126.065 122.820 -0.040 0.000 2.520 16 A HA 0.470 4.791 4.320 0.002 0.000 0.245 16 A C 0.247 177.905 177.584 0.123 0.000 1.072 16 A CA 0.411 52.545 52.037 0.161 0.000 0.761 16 A CB -0.231 18.827 19.000 0.098 0.000 1.004 16 A HN 1.054 nan 8.150 nan 0.000 0.499 17 D N 0.571 121.117 120.400 0.244 0.000 2.533 17 D HA 0.360 5.001 4.640 0.002 0.000 0.247 17 D C 0.609 176.897 176.300 -0.020 0.000 1.056 17 D CA -0.626 53.365 54.000 -0.015 0.000 1.054 17 D CB 0.473 41.191 40.800 -0.137 0.000 1.400 17 D HN 0.309 nan 8.370 nan 0.000 0.533 18 E N -0.089 120.088 120.200 -0.040 0.000 2.114 18 E HA -0.226 4.125 4.350 0.002 0.000 0.199 18 E C 1.774 178.365 176.600 -0.015 0.000 1.008 18 E CA 1.985 58.380 56.400 -0.009 0.000 0.810 18 E CB -0.402 29.287 29.700 -0.019 0.000 0.739 18 E HN 0.602 nan 8.360 nan 0.000 0.456 19 S N -0.491 115.146 115.700 -0.105 0.000 2.555 19 S HA -0.089 4.382 4.470 0.002 0.000 0.230 19 S C 1.470 176.049 174.600 -0.034 0.000 0.978 19 S CA 0.612 58.754 58.200 -0.096 0.000 0.934 19 S CB -0.400 62.706 63.200 -0.156 0.000 0.766 19 S HN 0.379 nan 8.310 nan 0.000 0.533 20 H N -0.148 118.974 119.070 0.086 0.000 2.544 20 H HA 0.235 4.793 4.556 0.002 0.000 0.269 20 H C 1.939 177.346 175.328 0.131 0.000 0.970 20 H CA 0.581 56.705 56.048 0.127 0.000 1.219 20 H CB 0.185 30.036 29.762 0.148 0.000 1.421 20 H HN 0.240 nan 8.280 nan 0.000 0.555 21 V N 1.623 121.672 119.914 0.226 0.000 2.252 21 V HA -0.237 3.884 4.120 0.002 0.000 0.249 21 V C -0.539 175.675 176.094 0.200 0.000 1.056 21 V CA 2.054 64.480 62.300 0.209 0.000 1.022 21 V CB -1.206 30.711 31.823 0.156 0.000 0.641 21 V HN 0.374 nan 8.190 nan 0.000 0.445 22 P HA -0.243 nan 4.420 nan 0.000 0.213 22 P C 1.707 179.111 177.300 0.173 0.000 1.176 22 P CA 2.484 65.671 63.100 0.144 0.000 0.919 22 P CB -0.274 31.489 31.700 0.105 0.000 0.791 23 A N -1.354 121.560 122.820 0.156 0.000 1.972 23 A HA -0.171 4.150 4.320 0.002 0.000 0.219 23 A C 2.144 179.790 177.584 0.102 0.000 1.169 23 A CA 1.396 53.509 52.037 0.126 0.000 0.635 23 A CB -1.589 17.489 19.000 0.130 0.000 0.810 23 A HN 0.157 nan 8.150 nan 0.000 0.446 24 L N -0.730 120.576 121.223 0.139 0.000 2.027 24 L HA -0.119 4.222 4.340 0.002 0.000 0.206 24 L C 2.329 179.258 176.870 0.097 0.000 1.074 24 L CA 2.821 57.731 54.840 0.116 0.000 0.745 24 L CB -0.990 41.184 42.059 0.191 0.000 0.898 24 L HN 0.639 nan 8.230 nan 0.000 0.433 25 H N -1.145 117.971 119.070 0.077 0.000 2.352 25 H HA -0.173 4.384 4.556 0.002 0.000 0.299 25 H C 2.075 177.397 175.328 -0.009 0.000 1.097 25 H CA 2.125 58.200 56.048 0.046 0.000 1.311 25 H CB 0.089 29.900 29.762 0.083 0.000 1.377 25 H HN 0.390 nan 8.280 nan 0.000 0.504 26 Q N -0.265 119.515 119.800 -0.033 0.000 2.167 26 Q HA -0.090 4.251 4.340 0.002 0.000 0.202 26 Q C 2.434 178.371 176.000 -0.106 0.000 0.970 26 Q CA 0.923 56.676 55.803 -0.083 0.000 0.855 26 Q CB -0.307 28.454 28.738 0.038 0.000 0.911 26 Q HN 0.442 nan 8.270 nan 0.000 0.438 27 L N -0.148 121.044 121.223 -0.051 0.000 2.156 27 L HA -0.093 4.248 4.340 0.002 0.000 0.208 27 L C 2.186 179.004 176.870 -0.086 0.000 1.095 27 L CA 0.925 55.773 54.840 0.013 0.000 0.770 27 L CB -0.337 41.777 42.059 0.092 0.000 0.914 27 L HN -0.071 nan 8.230 nan 0.000 0.439 28 V N -0.595 119.146 119.914 -0.289 0.000 2.343 28 V HA -0.303 3.818 4.120 0.002 0.000 0.247 28 V C 2.432 178.205 176.094 -0.535 0.000 1.051 28 V CA 1.860 63.764 62.300 -0.660 0.000 1.036 28 V CB -0.475 30.849 31.823 -0.832 0.000 0.654 28 V HN 0.368 nan 8.190 nan 0.000 0.451 29 L N -0.293 120.670 121.223 -0.433 0.000 2.046 29 L HA -0.204 4.137 4.340 0.002 0.000 0.208 29 L C 2.590 179.322 176.870 -0.229 0.000 1.077 29 L CA 1.869 56.511 54.840 -0.331 0.000 0.747 29 L CB -0.632 41.239 42.059 -0.313 0.000 0.896 29 L HN 0.299 nan 8.230 nan 0.000 0.432 30 K N 0.641 120.938 120.400 -0.172 0.000 2.152 30 K HA -0.167 4.154 4.320 0.002 0.000 0.206 30 K C 0.825 177.378 176.600 -0.078 0.000 1.048 30 K CA 1.676 57.913 56.287 -0.084 0.000 0.933 30 K CB 0.046 32.534 32.500 -0.020 0.000 0.721 30 K HN 0.328 nan 8.250 nan 0.000 0.447 31 N N 0.058 118.643 118.700 -0.191 0.000 2.273 31 N HA 0.012 4.753 4.740 0.002 0.000 0.231 31 N C 0.446 175.585 175.510 -0.618 0.000 1.134 31 N CA -0.222 52.657 53.050 -0.285 0.000 0.856 31 N CB 0.738 39.051 38.487 -0.290 0.000 1.068 31 N HN 0.233 nan 8.380 nan 0.000 0.510 32 K N 0.209 120.352 120.400 -0.429 0.000 2.063 32 K HA -0.080 4.241 4.320 0.002 0.000 0.208 32 K C 1.883 178.263 176.600 -0.366 0.000 1.048 32 K CA 1.423 57.457 56.287 -0.422 0.000 0.928 32 K CB -0.228 32.103 32.500 -0.281 0.000 0.713 32 K HN 0.080 nan 8.250 nan 0.000 0.442 33 A N 2.714 125.400 122.820 -0.222 0.000 1.849 33 A HA -0.174 4.147 4.320 0.002 0.000 0.217 33 A C 2.170 179.702 177.584 -0.088 0.000 1.202 33 A CA 1.725 53.701 52.037 -0.102 0.000 0.629 33 A CB -1.321 17.687 19.000 0.014 0.000 0.834 33 A HN 0.804 nan 8.150 nan 0.000 0.447 34 W N -1.339 119.884 121.300 -0.128 0.000 2.658 34 W HA 0.126 4.787 4.660 0.002 0.000 0.263 34 W C 1.045 177.467 176.519 -0.162 0.000 1.274 34 W CA 0.422 57.694 57.345 -0.122 0.000 1.343 34 W CB -0.907 28.502 29.460 -0.086 0.000 1.106 34 W HN 0.180 nan 8.180 nan 0.000 0.615 35 L N 1.978 122.516 121.223 -1.143 0.000 2.261 35 L HA -0.212 4.129 4.340 0.002 0.000 0.216 35 L C 2.759 179.339 176.870 -0.482 0.000 1.114 35 L CA 1.792 56.035 54.840 -0.996 0.000 0.777 35 L CB -1.624 39.705 42.059 -1.216 0.000 0.910 35 L HN 0.067 nan 8.230 nan 0.000 0.440 36 Q N -0.739 118.848 119.800 -0.355 0.000 2.170 36 Q HA -0.189 4.152 4.340 0.002 0.000 0.203 36 Q C 2.098 177.990 176.000 -0.180 0.000 0.976 36 Q CA 1.506 57.166 55.803 -0.237 0.000 0.858 36 Q CB -0.022 28.601 28.738 -0.192 0.000 0.907 36 Q HN 0.537 nan 8.270 nan 0.000 0.433 37 Q N -1.010 118.709 119.800 -0.135 0.000 2.425 37 Q HA 0.118 4.459 4.340 0.002 0.000 0.204 37 Q C -0.033 175.902 176.000 -0.109 0.000 0.933 37 Q CA -0.067 55.669 55.803 -0.112 0.000 0.939 37 Q CB 0.571 29.278 28.738 -0.052 0.000 1.044 37 Q HN 0.088 nan 8.270 nan 0.000 0.513 38 S N -0.046 115.585 115.700 -0.115 0.000 2.565 38 S HA 0.211 4.682 4.470 0.002 0.000 0.274 38 S C 0.969 175.518 174.600 -0.084 0.000 1.309 38 S CA -0.420 57.729 58.200 -0.084 0.000 1.043 38 S CB 0.615 63.738 63.200 -0.129 0.000 0.939 38 S HN 0.281 nan 8.310 nan 0.000 0.504 39 L N 2.675 123.869 121.223 -0.049 0.000 2.478 39 L HA 0.123 4.464 4.340 0.002 0.000 0.223 39 L C 0.839 177.711 176.870 0.004 0.000 1.140 39 L CA 0.487 55.314 54.840 -0.021 0.000 0.842 39 L CB -0.168 41.894 42.059 0.004 0.000 0.953 39 L HN 0.554 nan 8.230 nan 0.000 0.452 40 D N -1.295 119.116 120.400 0.018 0.000 2.363 40 D HA 0.023 4.664 4.640 0.002 0.000 0.214 40 D C -0.296 176.136 176.300 0.220 0.000 1.093 40 D CA 0.262 54.330 54.000 0.114 0.000 0.837 40 D CB 0.497 41.375 40.800 0.130 0.000 0.948 40 D HN 0.187 nan 8.370 nan 0.000 0.507 41 W N 2.225 123.424 121.300 -0.168 0.000 2.957 41 W HA 0.290 4.951 4.660 0.002 0.000 0.336 41 W C -2.968 173.409 176.519 -0.236 0.000 1.087 41 W CA -2.002 55.203 57.345 -0.235 0.000 1.235 41 W CB 1.876 31.037 29.460 -0.499 0.000 1.399 41 W HN -0.251 nan 8.180 nan 0.000 0.480 42 P HA 0.029 nan 4.420 nan 0.000 0.271 42 P C 0.368 177.511 177.300 -0.262 0.000 1.220 42 P CA 0.457 63.323 63.100 -0.391 0.000 0.768 42 P CB 0.718 32.140 31.700 -0.463 0.000 0.848 43 Q N 1.028 120.736 119.800 -0.154 0.000 2.403 43 Q HA -0.011 4.330 4.340 0.002 0.000 0.203 43 Q C 0.087 175.876 176.000 -0.352 0.000 0.932 43 Q CA 0.989 56.660 55.803 -0.220 0.000 0.945 43 Q CB -0.262 28.301 28.738 -0.292 0.000 1.045 43 Q HN 0.488 nan 8.270 nan 0.000 0.511 44 Y N 0.696 120.951 120.300 -0.074 0.000 2.658 44 Y HA 0.296 4.848 4.550 0.002 0.000 0.276 44 Y C -0.034 175.835 175.900 -0.052 0.000 1.167 44 Y CA -0.746 57.324 58.100 -0.050 0.000 1.230 44 Y CB 1.602 40.036 38.460 -0.044 0.000 1.144 44 Y HN 0.077 nan 8.280 nan 0.000 0.529 45 V N -0.657 119.267 119.914 0.018 0.000 2.349 45 V HA 0.443 4.565 4.120 0.002 0.000 0.284 45 V C -0.048 176.158 176.094 0.187 0.000 1.014 45 V CA 0.218 62.545 62.300 0.045 0.000 0.826 45 V CB 1.389 33.131 31.823 -0.134 0.000 1.009 45 V HN 0.301 nan 8.190 nan 0.000 0.431 46 T N 2.822 117.477 114.554 0.168 0.000 3.250 46 T HA 0.170 4.521 4.350 0.002 0.000 0.265 46 T C 0.825 175.682 174.700 0.261 0.000 0.973 46 T CA 0.668 62.863 62.100 0.159 0.000 1.040 46 T CB 0.027 68.935 68.868 0.068 0.000 1.167 46 T HN 0.888 nan 8.240 nan 0.000 0.471 47 S N 2.129 117.948 115.700 0.199 0.000 2.579 47 S HA 0.140 4.611 4.470 0.002 0.000 0.275 47 S C 1.053 175.704 174.600 0.085 0.000 1.345 47 S CA -0.481 57.813 58.200 0.156 0.000 1.031 47 S CB 1.099 64.341 63.200 0.071 0.000 0.892 47 S HN 0.378 nan 8.310 nan 0.000 0.529 48 Q N 0.308 119.931 119.800 -0.295 0.000 2.297 48 Q HA -0.162 4.179 4.340 0.002 0.000 0.208 48 Q C 1.131 177.074 176.000 -0.095 0.000 0.981 48 Q CA 1.362 56.865 55.803 -0.500 0.000 0.876 48 Q CB 0.014 28.343 28.738 -0.683 0.000 0.921 48 Q HN 0.775 nan 8.270 nan 0.000 0.446 49 E N -0.058 120.121 120.200 -0.035 0.000 2.250 49 E HA -0.074 4.277 4.350 0.002 0.000 0.192 49 E C 1.630 178.264 176.600 0.056 0.000 0.986 49 E CA 0.314 56.721 56.400 0.013 0.000 0.849 49 E CB 0.076 29.778 29.700 0.004 0.000 0.797 49 E HN 0.361 nan 8.360 nan 0.000 0.482 50 E N 0.784 121.031 120.200 0.078 0.000 2.106 50 E HA -0.070 4.281 4.350 0.002 0.000 0.192 50 E C 1.876 178.564 176.600 0.145 0.000 0.984 50 E CA 1.044 57.503 56.400 0.097 0.000 0.806 50 E CB -0.070 29.691 29.700 0.101 0.000 0.750 50 E HN 0.188 nan 8.360 nan 0.000 0.458 51 T N 0.699 115.383 114.554 0.217 0.000 2.777 51 T HA -0.110 4.241 4.350 0.002 0.000 0.266 51 T C 1.994 176.859 174.700 0.275 0.000 1.040 51 T CA 1.127 63.431 62.100 0.340 0.000 1.141 51 T CB -0.057 69.086 68.868 0.458 0.000 0.868 51 T HN 0.094 nan 8.240 nan 0.000 0.444 52 R N 1.035 121.639 120.500 0.174 0.000 2.081 52 R HA -0.013 4.328 4.340 0.002 0.000 0.235 52 R C 2.390 178.753 176.300 0.104 0.000 1.131 52 R CA 1.292 57.468 56.100 0.127 0.000 0.960 52 R CB -0.011 30.334 30.300 0.075 0.000 0.856 52 R HN 0.276 nan 8.270 nan 0.000 0.436 53 K N -0.894 119.563 120.400 0.094 0.000 2.097 53 K HA -0.209 4.112 4.320 0.002 0.000 0.206 53 K C 2.091 178.738 176.600 0.078 0.000 1.049 53 K CA 1.337 57.666 56.287 0.069 0.000 0.933 53 K CB -0.336 32.199 32.500 0.058 0.000 0.717 53 K HN 0.436 nan 8.250 nan 0.000 0.442 54 H N 0.545 119.619 119.070 0.006 0.000 2.326 54 H HA -0.073 4.484 4.556 0.002 0.000 0.301 54 H C 1.937 177.269 175.328 0.006 0.000 1.081 54 H CA 1.349 57.373 56.048 -0.039 0.000 1.334 54 H CB 0.285 29.963 29.762 -0.140 0.000 1.385 54 H HN -0.075 nan 8.280 nan 0.000 0.504 55 V N 1.343 121.266 119.914 0.015 0.000 2.358 55 V HA -0.239 3.882 4.120 0.002 0.000 0.246 55 V C 2.591 178.669 176.094 -0.026 0.000 1.047 55 V CA 1.774 64.074 62.300 0.000 0.000 1.035 55 V CB -0.525 31.386 31.823 0.147 0.000 0.658 55 V HN 0.445 nan 8.190 nan 0.000 0.452 56 Q N 0.051 119.853 119.800 0.004 0.000 2.096 56 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 56 Q C 2.357 178.346 176.000 -0.019 0.000 0.982 56 Q CA 1.783 57.585 55.803 -0.001 0.000 0.850 56 Q CB -0.558 28.188 28.738 0.013 0.000 0.901 56 Q HN 0.729 nan 8.270 nan 0.000 0.422 57 G N 0.695 109.469 108.800 -0.043 0.000 2.418 57 G HA2 -0.260 3.702 3.960 0.002 0.000 0.217 57 G HA3 -0.260 3.702 3.960 0.002 0.000 0.217 57 G C 1.041 175.908 174.900 -0.054 0.000 1.158 57 G CA 0.904 45.976 45.100 -0.047 0.000 0.771 57 G HN 0.353 nan 8.290 nan 0.000 0.545 58 N N -0.029 118.603 118.700 -0.114 0.000 2.270 58 N HA 0.051 4.792 4.740 0.002 0.000 0.181 58 N C 2.138 177.656 175.510 0.012 0.000 1.016 58 N CA 0.259 53.263 53.050 -0.077 0.000 0.870 58 N CB -0.079 38.304 38.487 -0.174 0.000 0.979 58 N HN 0.252 nan 8.380 nan 0.000 0.431 59 I N 0.613 121.177 120.570 -0.010 0.000 2.335 59 I HA -0.244 3.927 4.170 0.002 0.000 0.251 59 I C 1.991 178.134 176.117 0.043 0.000 1.129 59 I CA 0.860 62.153 61.300 -0.012 0.000 1.402 59 I CB 0.005 37.985 38.000 -0.033 0.000 1.069 59 I HN 0.188 nan 8.210 nan 0.000 0.424 60 L N 0.024 121.275 121.223 0.046 0.000 2.127 60 L HA -0.065 4.276 4.340 0.002 0.000 0.203 60 L C 2.263 179.199 176.870 0.110 0.000 1.080 60 L CA 1.376 56.255 54.840 0.065 0.000 0.768 60 L CB -0.175 41.909 42.059 0.041 0.000 0.924 60 L HN 0.093 nan 8.230 nan 0.000 0.444 61 L N -1.339 119.952 121.223 0.112 0.000 2.046 61 L HA -0.280 4.062 4.340 0.002 0.000 0.208 61 L C 2.515 179.494 176.870 0.183 0.000 1.077 61 L CA 1.637 56.574 54.840 0.161 0.000 0.747 61 L CB -0.764 41.372 42.059 0.129 0.000 0.896 61 L HN 0.421 nan 8.230 nan 0.000 0.432 62 H N -0.253 118.849 119.070 0.053 0.000 2.289 62 H HA -0.292 4.265 4.556 0.002 0.000 0.296 62 H C 2.419 177.780 175.328 0.056 0.000 1.091 62 H CA 2.182 58.251 56.048 0.035 0.000 1.274 62 H CB 0.179 29.921 29.762 -0.035 0.000 1.364 62 H HN 0.178 nan 8.280 nan 0.000 0.490 63 Q N 0.709 120.674 119.800 0.274 0.000 2.096 63 Q HA -0.142 4.199 4.340 0.002 0.000 0.204 63 Q C 2.216 178.298 176.000 0.138 0.000 0.982 63 Q CA 1.880 57.798 55.803 0.191 0.000 0.850 63 Q CB -0.052 28.756 28.738 0.118 0.000 0.901 63 Q HN 0.455 nan 8.270 nan 0.000 0.422 64 R N -1.529 119.054 120.500 0.137 0.000 2.236 64 R HA 0.111 4.452 4.340 0.002 0.000 0.208 64 R C 0.965 177.253 176.300 -0.020 0.000 1.036 64 R CA 0.680 56.855 56.100 0.125 0.000 1.001 64 R CB 0.094 30.558 30.300 0.274 0.000 0.896 64 R HN 0.459 nan 8.270 nan 0.000 0.464 65 G N -0.131 108.651 108.800 -0.029 0.000 2.132 65 G HA2 -0.274 3.687 3.960 0.002 0.000 0.228 65 G HA3 -0.274 3.687 3.960 0.002 0.000 0.228 65 G C 0.140 174.849 174.900 -0.317 0.000 1.000 65 G CA -0.113 44.890 45.100 -0.162 0.000 0.693 65 G HN 0.370 nan 8.290 nan 0.000 0.515 66 Y N 0.128 120.449 120.300 0.036 0.000 2.462 66 Y HA 0.615 5.166 4.550 0.002 0.000 0.261 66 Y C 1.463 177.390 175.900 0.046 0.000 1.146 66 Y CA 0.913 59.032 58.100 0.032 0.000 1.283 66 Y CB 0.718 39.196 38.460 0.030 0.000 1.090 66 Y HN 0.865 nan 8.280 nan 0.000 0.526 67 A N -0.688 122.219 122.820 0.146 0.000 2.540 67 A HA 0.741 5.062 4.320 0.002 0.000 0.291 67 A C -1.464 176.157 177.584 0.062 0.000 1.083 67 A CA -0.983 51.143 52.037 0.148 0.000 0.650 67 A CB 1.417 20.506 19.000 0.148 0.000 1.292 67 A HN -0.164 nan 8.150 nan 0.000 0.435 68 K N 0.102 120.554 120.400 0.087 0.000 2.469 68 K HA 0.624 4.945 4.320 0.002 0.000 0.254 68 K C -1.464 175.134 176.600 -0.003 0.000 0.939 68 K CA -0.306 55.898 56.287 -0.139 0.000 0.812 68 K CB 2.104 34.501 32.500 -0.173 0.000 1.301 68 K HN 0.808 nan 8.250 nan 0.000 0.433 69 M N 3.050 122.680 119.600 0.050 0.000 2.106 69 M HA 0.360 4.841 4.480 0.002 0.000 0.288 69 M C -1.844 174.359 176.300 -0.162 0.000 0.941 69 M CA -0.670 54.637 55.300 0.012 0.000 0.934 69 M CB 0.937 33.573 32.600 0.061 0.000 1.551 69 M HN 0.519 nan 8.290 nan 0.000 0.437 70 Y N 4.098 124.451 120.300 0.089 0.000 2.409 70 Y HA 0.589 5.140 4.550 0.002 0.000 0.339 70 Y C -0.541 175.343 175.900 -0.026 0.000 1.033 70 Y CA -0.689 57.438 58.100 0.046 0.000 1.094 70 Y CB 1.645 40.110 38.460 0.009 0.000 1.210 70 Y HN 0.513 nan 8.280 nan 0.000 0.456 71 L N 4.602 125.893 121.223 0.113 0.000 2.295 71 L HA 0.489 4.830 4.340 0.002 0.000 0.285 71 L C -0.516 176.345 176.870 -0.014 0.000 1.035 71 L CA -0.651 54.160 54.840 -0.049 0.000 0.806 71 L CB 1.110 43.085 42.059 -0.140 0.000 1.214 71 L HN 0.511 nan 8.230 nan 0.000 0.426 72 I N 2.913 123.355 120.570 -0.212 0.000 2.416 72 I HA 0.177 4.349 4.170 0.002 0.000 0.288 72 I C -0.543 175.343 176.117 -0.385 0.000 1.051 72 I CA 0.244 61.413 61.300 -0.218 0.000 1.375 72 I CB 0.381 38.214 38.000 -0.278 0.000 1.407 72 I HN 0.341 nan 8.210 nan 0.000 0.516 73 F N 5.574 125.390 119.950 -0.224 0.000 2.444 73 F HA 0.380 4.908 4.527 0.002 0.000 0.342 73 F C 0.035 175.705 175.800 -0.216 0.000 1.121 73 F CA -0.509 57.361 58.000 -0.218 0.000 0.997 73 F CB 1.570 40.489 39.000 -0.136 0.000 1.130 73 F HN 0.379 nan 8.300 nan 0.000 0.454 74 C N 5.368 124.562 119.300 -0.177 0.000 2.291 74 C HA 0.353 4.814 4.460 0.002 0.000 0.322 74 C C -0.084 174.920 174.990 0.022 0.000 1.205 74 C CA -0.535 58.409 59.018 -0.122 0.000 1.495 74 C CB -0.995 26.568 27.740 -0.296 0.000 2.127 74 C HN 0.961 nan 8.230 nan 0.000 0.452 75 Q N 4.273 124.110 119.800 0.061 0.000 2.439 75 Q HA -0.243 4.098 4.340 0.002 0.000 0.325 75 Q C 0.648 176.714 176.000 0.110 0.000 1.372 75 Q CA 0.889 56.739 55.803 0.078 0.000 0.909 75 Q CB -1.190 27.596 28.738 0.080 0.000 1.167 75 Q HN 0.955 nan 8.270 nan 0.000 0.418 76 N N -0.597 118.196 118.700 0.156 0.000 2.909 76 N HA -0.187 4.554 4.740 0.002 0.000 0.242 76 N C -0.475 175.243 175.510 0.347 0.000 0.975 76 N CA 1.944 55.126 53.050 0.221 0.000 0.921 76 N CB -0.239 38.312 38.487 0.108 0.000 1.112 76 N HN 0.771 nan 8.380 nan 0.000 0.581 77 E N 0.346 120.681 120.200 0.225 0.000 2.166 77 E HA 0.272 4.623 4.350 0.002 0.000 0.275 77 E C 0.050 176.425 176.600 -0.375 0.000 0.941 77 E CA -0.584 55.854 56.400 0.065 0.000 0.784 77 E CB 0.822 30.596 29.700 0.125 0.000 1.115 77 E HN 0.238 nan 8.360 nan 0.000 0.399 78 M N 4.433 123.656 119.600 -0.628 0.000 2.268 78 M HA 0.164 4.645 4.480 0.002 0.000 0.349 78 M C -0.061 175.811 176.300 -0.713 0.000 1.485 78 M CA 0.326 54.952 55.300 -1.123 0.000 1.094 78 M CB 0.688 32.807 32.600 -0.801 0.000 1.843 78 M HN 0.737 nan 8.290 nan 0.000 0.460 79 A N 3.974 126.276 122.820 -0.863 0.000 2.108 79 A HA 0.632 4.953 4.320 0.002 0.000 0.206 79 A C 0.726 177.995 177.584 -0.524 0.000 1.212 79 A CA 0.695 52.197 52.037 -0.891 0.000 0.843 79 A CB 0.246 18.439 19.000 -1.344 0.000 0.902 79 A HN 0.927 nan 8.150 nan 0.000 0.477 80 G N -2.003 106.425 108.800 -0.619 0.000 2.323 80 G HA2 0.444 4.405 3.960 0.002 0.000 0.291 80 G HA3 0.444 4.405 3.960 0.002 0.000 0.291 80 G C -1.854 172.600 174.900 -0.744 0.000 1.278 80 G CA 0.134 44.756 45.100 -0.797 0.000 0.860 80 G HN 0.586 nan 8.290 nan 0.000 0.504 81 V N 0.292 119.710 119.914 -0.826 0.000 2.709 81 V HA 0.761 4.882 4.120 0.002 0.000 0.308 81 V C -1.039 174.958 176.094 -0.162 0.000 1.062 81 V CA -0.702 61.338 62.300 -0.433 0.000 0.901 81 V CB 1.611 33.223 31.823 -0.351 0.000 1.003 81 V HN 0.975 nan 8.190 nan 0.000 0.425 82 L N 4.123 125.336 121.223 -0.017 0.000 2.376 82 L HA 0.850 5.192 4.340 0.002 0.000 0.275 82 L C -0.372 176.549 176.870 0.086 0.000 0.987 82 L CA 0.398 55.272 54.840 0.057 0.000 0.828 82 L CB 1.962 44.008 42.059 -0.021 0.000 1.249 82 L HN 0.674 nan 8.230 nan 0.000 0.409 83 S N 3.923 119.678 115.700 0.091 0.000 2.568 83 S HA 0.681 5.153 4.470 0.002 0.000 0.293 83 S C -1.146 173.462 174.600 0.014 0.000 1.089 83 S CA -0.316 57.928 58.200 0.073 0.000 0.945 83 S CB 1.300 64.608 63.200 0.180 0.000 1.077 83 S HN 0.348 nan 8.310 nan 0.000 0.485 84 F N 2.464 122.514 119.950 0.167 0.000 2.350 84 F HA 0.374 4.902 4.527 0.002 0.000 0.365 84 F C 1.447 177.335 175.800 0.146 0.000 1.122 84 F CA -1.269 56.820 58.000 0.148 0.000 1.139 84 F CB -0.270 38.765 39.000 0.059 0.000 1.220 84 F HN 0.624 nan 8.300 nan 0.000 0.499 85 N N 1.874 120.792 118.700 0.364 0.000 2.149 85 N HA 0.001 4.742 4.740 0.002 0.000 0.188 85 N C 0.237 175.876 175.510 0.215 0.000 1.019 85 N CA 1.046 54.246 53.050 0.249 0.000 0.857 85 N CB 0.171 38.790 38.487 0.220 0.000 0.997 85 N HN 0.553 nan 8.380 nan 0.000 0.426 86 A N 0.046 123.029 122.820 0.272 0.000 2.594 86 A HA 0.675 4.996 4.320 0.002 0.000 0.295 86 A C -1.496 176.230 177.584 0.236 0.000 1.071 86 A CA -0.581 51.590 52.037 0.224 0.000 0.685 86 A CB 1.382 20.464 19.000 0.135 0.000 1.285 86 A HN 0.006 nan 8.150 nan 0.000 0.405 87 I N 0.761 121.423 120.570 0.154 0.000 2.509 87 I HA 0.355 4.527 4.170 0.002 0.000 0.293 87 I C -0.483 175.688 176.117 0.090 0.000 1.020 87 I CA -0.296 61.018 61.300 0.023 0.000 1.088 87 I CB 2.322 40.259 38.000 -0.104 0.000 1.267 87 I HN 0.727 nan 8.210 nan 0.000 0.430 88 E N 7.072 127.298 120.200 0.043 0.000 2.103 88 E HA 0.219 4.570 4.350 0.002 0.000 0.254 88 E C -1.957 174.636 176.600 -0.012 0.000 0.940 88 E CA -1.547 54.893 56.400 0.067 0.000 0.771 88 E CB 1.119 30.870 29.700 0.085 0.000 1.153 88 E HN 0.342 nan 8.360 nan 0.000 0.428 89 P HA -0.217 nan 4.420 nan 0.000 0.216 89 P C 1.258 178.534 177.300 -0.040 0.000 1.153 89 P CA 0.820 63.874 63.100 -0.076 0.000 0.858 89 P CB 0.227 31.856 31.700 -0.120 0.000 0.789 90 I N -0.719 119.851 120.570 -0.000 0.000 2.335 90 I HA -0.212 3.960 4.170 0.002 0.000 0.251 90 I C 1.306 177.413 176.117 -0.017 0.000 1.129 90 I CA 1.743 63.044 61.300 0.001 0.000 1.402 90 I CB -0.332 37.682 38.000 0.022 0.000 1.069 90 I HN -0.106 nan 8.210 nan 0.000 0.424 91 N N 0.887 119.572 118.700 -0.025 0.000 2.299 91 N HA 0.023 4.764 4.740 0.002 0.000 0.187 91 N C 0.059 175.513 175.510 -0.093 0.000 1.099 91 N CA 0.152 53.175 53.050 -0.044 0.000 0.867 91 N CB 0.098 38.569 38.487 -0.027 0.000 0.974 91 N HN 0.264 nan 8.380 nan 0.000 0.477 92 K N 0.073 120.406 120.400 -0.112 0.000 3.148 92 K HA -0.185 4.136 4.320 0.002 0.000 0.267 92 K C -0.648 175.780 176.600 -0.286 0.000 0.996 92 K CA 0.445 56.627 56.287 -0.176 0.000 0.737 92 K CB -1.426 30.989 32.500 -0.143 0.000 1.308 92 K HN 0.281 nan 8.250 nan 0.000 0.470 93 A N 0.343 123.002 122.820 -0.269 0.000 2.365 93 A HA 0.866 5.187 4.320 0.002 0.000 0.318 93 A C -0.610 176.747 177.584 -0.378 0.000 1.091 93 A CA 0.016 51.840 52.037 -0.355 0.000 0.763 93 A CB 1.850 20.707 19.000 -0.239 0.000 1.248 93 A HN 0.416 nan 8.150 nan 0.000 0.442 94 A N 0.932 123.434 122.820 -0.530 0.000 2.449 94 A HA 0.726 5.047 4.320 0.002 0.000 0.302 94 A C -1.738 175.687 177.584 -0.265 0.000 1.048 94 A CA -0.428 51.348 52.037 -0.436 0.000 0.708 94 A CB 0.861 19.236 19.000 -1.042 0.000 1.274 94 A HN 0.762 nan 8.150 nan 0.000 0.410 95 Y N 1.353 121.716 120.300 0.106 0.000 2.335 95 Y HA 0.527 5.078 4.550 0.002 0.000 0.339 95 Y C 0.287 176.408 175.900 0.368 0.000 0.987 95 Y CA -0.286 57.947 58.100 0.221 0.000 1.140 95 Y CB 1.301 39.856 38.460 0.158 0.000 1.173 95 Y HN 0.497 nan 8.280 nan 0.000 0.486 96 I N 3.019 123.886 120.570 0.495 0.000 2.396 96 I HA 0.545 4.716 4.170 0.002 0.000 0.292 96 I C 0.655 176.986 176.117 0.356 0.000 0.999 96 I CA -0.095 61.491 61.300 0.478 0.000 1.310 96 I CB 1.160 39.423 38.000 0.440 0.000 1.404 96 I HN 0.772 nan 8.210 nan 0.000 0.496 97 G N 5.131 114.123 108.800 0.320 0.000 2.571 97 G HA2 0.723 4.684 3.960 0.002 0.000 0.304 97 G HA3 0.723 4.684 3.960 0.002 0.000 0.304 97 G C -1.746 173.340 174.900 0.310 0.000 1.314 97 G CA -0.375 44.872 45.100 0.245 0.000 0.975 97 G HN 0.606 nan 8.290 nan 0.000 0.485 98 Y N -1.252 119.177 120.300 0.215 0.000 2.677 98 Y HA 0.803 5.354 4.550 0.002 0.000 0.334 98 Y C -1.573 174.537 175.900 0.351 0.000 1.196 98 Y CA -2.370 55.835 58.100 0.175 0.000 1.059 98 Y CB 1.189 39.690 38.460 0.068 0.000 1.315 98 Y HN 0.868 nan 8.280 nan 0.000 0.455 99 W N 1.733 123.207 121.300 0.290 0.000 3.248 99 W HA 0.773 5.434 4.660 0.002 0.000 0.311 99 W C -2.776 173.933 176.519 0.318 0.000 1.258 99 W CA -1.474 56.062 57.345 0.320 0.000 1.191 99 W CB 1.065 30.637 29.460 0.188 0.000 1.389 99 W HN 0.810 nan 8.180 nan 0.000 0.561 100 L N 2.066 123.630 121.223 0.569 0.000 2.346 100 L HA 0.233 4.575 4.340 0.002 0.000 0.274 100 L C 0.109 177.343 176.870 0.607 0.000 1.007 100 L CA -0.784 54.238 54.840 0.303 0.000 0.818 100 L CB 1.891 44.064 42.059 0.191 0.000 1.284 100 L HN 0.501 nan 8.230 nan 0.000 0.424 101 D N 1.150 121.811 120.400 0.435 0.000 2.488 101 D HA -0.081 4.560 4.640 0.002 0.000 0.238 101 D C 1.063 177.581 176.300 0.363 0.000 1.138 101 D CA 0.410 54.713 54.000 0.504 0.000 0.873 101 D CB 0.918 41.956 40.800 0.396 0.000 1.183 101 D HN 0.538 nan 8.370 nan 0.000 0.458 102 E N 1.185 121.565 120.200 0.301 0.000 2.187 102 E HA -0.252 4.100 4.350 0.002 0.000 0.199 102 E C 1.666 178.249 176.600 -0.028 0.000 1.004 102 E CA 1.489 57.913 56.400 0.041 0.000 0.813 102 E CB -0.035 29.685 29.700 0.033 0.000 0.736 102 E HN 0.609 nan 8.360 nan 0.000 0.468 103 S N -0.615 115.058 115.700 -0.045 0.000 2.562 103 S HA -0.016 4.455 4.470 0.002 0.000 0.221 103 S C 1.147 175.499 174.600 -0.414 0.000 0.975 103 S CA 0.186 58.241 58.200 -0.241 0.000 0.918 103 S CB -0.007 62.996 63.200 -0.327 0.000 0.772 103 S HN 0.127 nan 8.310 nan 0.000 0.531 104 F N 1.701 121.637 119.950 -0.022 0.000 2.653 104 F HA 0.446 4.974 4.527 0.002 0.000 0.304 104 F C 1.121 176.894 175.800 -0.046 0.000 1.092 104 F CA -0.683 57.295 58.000 -0.037 0.000 1.279 104 F CB 0.079 39.051 39.000 -0.048 0.000 1.044 104 F HN 0.179 nan 8.300 nan 0.000 0.564 105 Q N -0.314 119.518 119.800 0.052 0.000 2.260 105 Q HA 0.469 4.810 4.340 0.002 0.000 0.238 105 Q C 1.069 177.049 176.000 -0.034 0.000 0.948 105 Q CA 0.145 55.944 55.803 -0.005 0.000 0.895 105 Q CB 1.231 29.916 28.738 -0.088 0.000 1.218 105 Q HN 0.369 nan 8.270 nan 0.000 0.470 106 G N 1.247 110.024 108.800 -0.038 0.000 2.221 106 G HA2 -0.307 3.654 3.960 0.002 0.000 0.265 106 G HA3 -0.307 3.654 3.960 0.002 0.000 0.265 106 G C 0.240 175.122 174.900 -0.029 0.000 1.041 106 G CA 0.529 45.604 45.100 -0.042 0.000 0.807 106 G HN 0.674 nan 8.290 nan 0.000 0.502 107 Q N -1.523 118.269 119.800 -0.014 0.000 2.140 107 Q HA 0.424 4.765 4.340 0.002 0.000 0.227 107 Q C 1.795 177.788 176.000 -0.012 0.000 0.798 107 Q CA 0.403 56.204 55.803 -0.004 0.000 0.987 107 Q CB 1.074 29.829 28.738 0.027 0.000 1.161 107 Q HN 1.471 nan 8.270 nan 0.000 0.480 108 G N 1.166 109.950 108.800 -0.028 0.000 2.159 108 G HA2 -0.299 3.662 3.960 0.002 0.000 0.256 108 G HA3 -0.299 3.662 3.960 0.002 0.000 0.256 108 G C 0.733 175.601 174.900 -0.053 0.000 0.977 108 G CA 0.450 45.525 45.100 -0.043 0.000 0.652 108 G HN 0.376 nan 8.290 nan 0.000 0.531 109 I N -0.016 120.528 120.570 -0.044 0.000 2.226 109 I HA -0.177 3.994 4.170 0.002 0.000 0.245 109 I C 2.931 178.980 176.117 -0.114 0.000 1.100 109 I CA 1.488 62.749 61.300 -0.064 0.000 1.374 109 I CB -0.299 37.675 38.000 -0.043 0.000 1.057 109 I HN 0.211 nan 8.210 nan 0.000 0.413 110 M N -0.133 119.381 119.600 -0.144 0.000 2.132 110 M HA -0.136 4.345 4.480 0.002 0.000 0.263 110 M C 2.582 178.748 176.300 -0.223 0.000 1.065 110 M CA 1.513 56.663 55.300 -0.249 0.000 1.122 110 M CB -1.282 31.085 32.600 -0.389 0.000 1.365 110 M HN 0.093 nan 8.290 nan 0.000 0.411 111 S N 0.524 116.127 115.700 -0.161 0.000 2.365 111 S HA -0.203 4.268 4.470 0.002 0.000 0.225 111 S C 1.923 176.464 174.600 -0.098 0.000 1.039 111 S CA 1.375 59.502 58.200 -0.122 0.000 1.033 111 S CB -0.232 62.911 63.200 -0.096 0.000 0.887 111 S HN 0.531 nan 8.310 nan 0.000 0.447 112 Q N 0.389 120.135 119.800 -0.089 0.000 2.079 112 Q HA -0.029 4.312 4.340 0.002 0.000 0.200 112 Q C 2.489 178.435 176.000 -0.091 0.000 0.974 112 Q CA 1.499 57.257 55.803 -0.074 0.000 0.840 112 Q CB -0.234 28.466 28.738 -0.063 0.000 0.898 112 Q HN 0.398 nan 8.270 nan 0.000 0.430 113 S N 0.986 116.615 115.700 -0.118 0.000 2.368 113 S HA -0.088 4.383 4.470 0.002 0.000 0.225 113 S C 1.951 176.467 174.600 -0.139 0.000 1.030 113 S CA 0.838 58.956 58.200 -0.137 0.000 0.999 113 S CB -0.173 62.933 63.200 -0.158 0.000 0.844 113 S HN 0.248 nan 8.310 nan 0.000 0.459 114 L N 1.302 122.441 121.223 -0.140 0.000 2.027 114 L HA -0.142 4.199 4.340 0.002 0.000 0.206 114 L C 2.826 179.647 176.870 -0.082 0.000 1.074 114 L CA 1.003 55.781 54.840 -0.103 0.000 0.745 114 L CB -0.469 41.540 42.059 -0.084 0.000 0.898 114 L HN 0.255 nan 8.230 nan 0.000 0.433 115 Q N -0.291 119.468 119.800 -0.069 0.000 2.084 115 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 115 Q C 2.368 178.332 176.000 -0.061 0.000 0.978 115 Q CA 1.843 57.612 55.803 -0.057 0.000 0.844 115 Q CB -0.543 28.179 28.738 -0.027 0.000 0.898 115 Q HN 0.539 nan 8.270 nan 0.000 0.426 116 A N 0.792 123.573 122.820 -0.064 0.000 1.877 116 A HA -0.159 4.162 4.320 0.002 0.000 0.216 116 A C 2.179 179.742 177.584 -0.035 0.000 1.186 116 A CA 1.392 53.397 52.037 -0.054 0.000 0.620 116 A CB -0.741 18.211 19.000 -0.080 0.000 0.822 116 A HN 0.328 nan 8.150 nan 0.000 0.443 117 L N -0.488 120.693 121.223 -0.070 0.000 2.012 117 L HA -0.173 4.168 4.340 0.002 0.000 0.210 117 L C 2.573 179.545 176.870 0.169 0.000 1.073 117 L CA 2.299 57.140 54.840 0.002 0.000 0.748 117 L CB -0.428 41.561 42.059 -0.116 0.000 0.891 117 L HN 0.449 nan 8.230 nan 0.000 0.431 118 M N -1.635 117.920 119.600 -0.074 0.000 2.117 118 M HA -0.192 4.290 4.480 0.002 0.000 0.262 118 M C 2.080 178.336 176.300 -0.073 0.000 1.065 118 M CA 2.173 57.228 55.300 -0.407 0.000 1.114 118 M CB -0.695 31.405 32.600 -0.833 0.000 1.361 118 M HN 0.291 nan 8.290 nan 0.000 0.408 119 T N -0.954 113.586 114.554 -0.023 0.000 2.708 119 T HA -0.218 4.134 4.350 0.002 0.000 0.266 119 T C 1.763 176.511 174.700 0.079 0.000 1.037 119 T CA 1.413 63.528 62.100 0.026 0.000 1.146 119 T CB -0.599 68.272 68.868 0.004 0.000 0.865 119 T HN 0.446 nan 8.240 nan 0.000 0.435 120 H N -0.208 118.865 119.070 0.006 0.000 2.352 120 H HA -0.114 4.443 4.556 0.002 0.000 0.299 120 H C 1.951 177.232 175.328 -0.079 0.000 1.097 120 H CA 1.735 57.746 56.048 -0.061 0.000 1.311 120 H CB -0.304 29.386 29.762 -0.120 0.000 1.377 120 H HN 0.471 nan 8.280 nan 0.000 0.504 121 Y N -0.119 120.339 120.300 0.264 0.000 2.395 121 Y HA 0.048 4.599 4.550 0.002 0.000 0.293 121 Y C 2.803 178.831 175.900 0.213 0.000 1.123 121 Y CA 0.890 59.163 58.100 0.288 0.000 1.227 121 Y CB 0.016 38.787 38.460 0.518 0.000 1.012 121 Y HN 0.310 nan 8.280 nan 0.000 0.552 122 A N 0.758 123.794 122.820 0.361 0.000 1.935 122 A HA -0.109 4.213 4.320 0.002 0.000 0.214 122 A C 2.241 179.881 177.584 0.092 0.000 1.178 122 A CA 1.147 53.337 52.037 0.254 0.000 0.640 122 A CB -0.516 18.652 19.000 0.281 0.000 0.825 122 A HN 0.502 nan 8.150 nan 0.000 0.447 123 R N 0.782 121.300 120.500 0.031 0.000 2.091 123 R HA -0.209 4.132 4.340 0.002 0.000 0.238 123 R C 1.948 178.220 176.300 -0.047 0.000 1.136 123 R CA 1.920 58.005 56.100 -0.025 0.000 0.959 123 R CB -0.571 29.693 30.300 -0.061 0.000 0.856 123 R HN 0.560 nan 8.270 nan 0.000 0.437 124 R N -0.346 120.106 120.500 -0.081 0.000 2.275 124 R HA 0.227 4.568 4.340 0.002 0.000 0.199 124 R C 1.195 177.478 176.300 -0.029 0.000 0.989 124 R CA 0.677 56.727 56.100 -0.082 0.000 1.016 124 R CB -0.053 30.155 30.300 -0.154 0.000 0.918 124 R HN 0.434 nan 8.270 nan 0.000 0.473 125 G N 1.661 110.465 108.800 0.006 0.000 2.157 125 G HA2 -0.285 3.676 3.960 0.002 0.000 0.248 125 G HA3 -0.285 3.676 3.960 0.002 0.000 0.248 125 G C 0.401 175.306 174.900 0.009 0.000 0.979 125 G CA 0.410 45.516 45.100 0.010 0.000 0.650 125 G HN 0.621 nan 8.290 nan 0.000 0.529 126 D N -0.244 120.180 120.400 0.039 0.000 2.346 126 D HA 0.187 4.828 4.640 0.002 0.000 0.206 126 D C 1.015 177.309 176.300 -0.010 0.000 1.001 126 D CA 0.364 54.383 54.000 0.032 0.000 0.871 126 D CB 0.298 41.141 40.800 0.071 0.000 0.943 126 D HN 0.504 nan 8.370 nan 0.000 0.518 127 I N 0.812 121.382 120.570 -0.000 0.000 2.512 127 I HA 0.330 4.501 4.170 0.002 0.000 0.287 127 I C 0.992 176.923 176.117 -0.310 0.000 1.069 127 I CA -0.845 60.302 61.300 -0.256 0.000 1.056 127 I CB 2.488 40.217 38.000 -0.452 0.000 1.229 127 I HN -0.173 nan 8.210 nan 0.000 0.429 128 R N 4.356 124.616 120.500 -0.400 0.000 2.369 128 R HA 0.331 4.672 4.340 0.002 0.000 0.210 128 R C 0.663 176.743 176.300 -0.368 0.000 0.881 128 R CA -0.306 55.646 56.100 -0.247 0.000 1.031 128 R CB 0.709 30.941 30.300 -0.113 0.000 1.184 128 R HN 0.492 nan 8.270 nan 0.000 0.581 129 R N 1.024 121.165 120.500 -0.599 0.000 2.360 129 R HA 0.348 4.689 4.340 0.002 0.000 0.318 129 R C -1.726 174.198 176.300 -0.626 0.000 0.950 129 R CA -0.482 55.366 56.100 -0.420 0.000 0.837 129 R CB 0.844 30.992 30.300 -0.254 0.000 1.165 129 R HN -0.062 nan 8.270 nan 0.000 0.458 130 F N 3.746 123.668 119.950 -0.047 0.000 2.482 130 F HA 0.472 5.000 4.527 0.002 0.000 0.331 130 F C -0.342 175.604 175.800 0.243 0.000 1.115 130 F CA -0.915 57.125 58.000 0.066 0.000 0.955 130 F CB 2.212 41.318 39.000 0.176 0.000 1.136 130 F HN 0.051 nan 8.300 nan 0.000 0.452 131 V N 4.710 124.798 119.914 0.290 0.000 2.588 131 V HA 0.484 4.605 4.120 0.002 0.000 0.304 131 V C -0.299 175.944 176.094 0.249 0.000 1.042 131 V CA -0.800 61.617 62.300 0.195 0.000 0.877 131 V CB 2.191 33.839 31.823 -0.291 0.000 0.996 131 V HN 0.583 nan 8.190 nan 0.000 0.425 132 I N 4.136 124.822 120.570 0.193 0.000 2.389 132 I HA 0.462 4.633 4.170 0.002 0.000 0.288 132 I C -0.220 176.042 176.117 0.242 0.000 0.999 132 I CA -0.573 60.794 61.300 0.112 0.000 1.129 132 I CB 1.756 39.617 38.000 -0.231 0.000 1.288 132 I HN 0.514 nan 8.210 nan 0.000 0.444 133 K N 6.262 126.809 120.400 0.245 0.000 2.265 133 K HA 0.613 4.934 4.320 0.002 0.000 0.267 133 K C -0.962 175.736 176.600 0.163 0.000 0.994 133 K CA -0.519 55.897 56.287 0.215 0.000 0.860 133 K CB 1.469 34.095 32.500 0.209 0.000 1.099 133 K HN 0.737 nan 8.250 nan 0.000 0.448 134 C N 0.274 119.675 119.300 0.168 0.000 2.994 134 C HA 0.535 4.996 4.460 0.002 0.000 0.305 134 C C -0.257 174.797 174.990 0.107 0.000 1.251 134 C CA -1.501 57.587 59.018 0.117 0.000 1.478 134 C CB 1.169 28.975 27.740 0.110 0.000 1.922 134 C HN 0.848 nan 8.230 nan 0.000 0.472 135 R N 1.479 122.016 120.500 0.062 0.000 2.583 135 R HA 0.180 4.521 4.340 0.002 0.000 0.274 135 R C 1.244 177.587 176.300 0.072 0.000 0.998 135 R CA 0.076 56.206 56.100 0.050 0.000 1.081 135 R CB 0.598 30.884 30.300 -0.023 0.000 0.940 135 R HN 0.706 nan 8.270 nan 0.000 0.413 136 V N 2.458 122.419 119.914 0.079 0.000 2.380 136 V HA -0.286 3.835 4.120 0.002 0.000 0.251 136 V C 1.615 177.749 176.094 0.067 0.000 1.063 136 V CA 2.393 64.740 62.300 0.078 0.000 1.055 136 V CB -0.546 31.319 31.823 0.069 0.000 0.657 136 V HN 0.879 nan 8.190 nan 0.000 0.455 137 D N -0.829 119.602 120.400 0.051 0.000 2.328 137 D HA -0.054 4.587 4.640 0.002 0.000 0.226 137 D C 0.690 177.002 176.300 0.020 0.000 1.066 137 D CA 0.001 54.022 54.000 0.035 0.000 0.861 137 D CB -1.005 39.814 40.800 0.033 0.000 0.912 137 D HN 0.553 nan 8.370 nan 0.000 0.521 138 N N 0.810 119.526 118.700 0.026 0.000 2.558 138 N HA 0.035 4.776 4.740 0.002 0.000 0.233 138 N C 0.851 176.382 175.510 0.035 0.000 1.038 138 N CA -0.289 52.775 53.050 0.023 0.000 0.934 138 N CB 0.614 39.113 38.487 0.021 0.000 1.175 138 N HN 0.023 nan 8.380 nan 0.000 0.512 139 Q N 2.994 122.807 119.800 0.022 0.000 2.079 139 Q HA -0.139 4.203 4.340 0.002 0.000 0.200 139 Q C 1.828 177.836 176.000 0.014 0.000 0.974 139 Q CA 1.600 57.416 55.803 0.021 0.000 0.840 139 Q CB 0.064 28.808 28.738 0.010 0.000 0.898 139 Q HN 0.809 nan 8.270 nan 0.000 0.430 140 A N -0.096 122.728 122.820 0.006 0.000 1.877 140 A HA -0.178 4.144 4.320 0.002 0.000 0.216 140 A C 2.239 179.844 177.584 0.036 0.000 1.186 140 A CA 1.837 53.878 52.037 0.006 0.000 0.620 140 A CB -0.709 18.284 19.000 -0.012 0.000 0.822 140 A HN 0.380 nan 8.150 nan 0.000 0.443 141 S N 0.450 116.181 115.700 0.052 0.000 2.368 141 S HA -0.156 4.315 4.470 0.002 0.000 0.225 141 S C 1.915 176.520 174.600 0.007 0.000 1.030 141 S CA 1.262 59.503 58.200 0.069 0.000 0.999 141 S CB -0.486 62.741 63.200 0.044 0.000 0.844 141 S HN 0.650 nan 8.310 nan 0.000 0.459 142 N N 1.558 120.271 118.700 0.020 0.000 2.142 142 N HA -0.037 4.704 4.740 0.002 0.000 0.186 142 N C 1.952 177.401 175.510 -0.102 0.000 1.023 142 N CA 1.203 54.251 53.050 -0.004 0.000 0.852 142 N CB -0.368 38.197 38.487 0.130 0.000 0.998 142 N HN 0.408 nan 8.380 nan 0.000 0.424 143 A N 1.193 123.986 122.820 -0.045 0.000 1.877 143 A HA -0.089 4.233 4.320 0.002 0.000 0.216 143 A C 2.568 180.096 177.584 -0.093 0.000 1.186 143 A CA 1.236 53.240 52.037 -0.054 0.000 0.620 143 A CB -0.874 18.110 19.000 -0.028 0.000 0.822 143 A HN 0.087 nan 8.150 nan 0.000 0.443 144 V N -0.027 119.837 119.914 -0.083 0.000 2.282 144 V HA -0.319 3.803 4.120 0.002 0.000 0.249 144 V C 3.066 179.051 176.094 -0.182 0.000 1.057 144 V CA 2.162 64.398 62.300 -0.106 0.000 1.032 144 V CB -1.301 30.497 31.823 -0.041 0.000 0.645 144 V HN 0.641 nan 8.190 nan 0.000 0.447 145 A N -0.159 122.464 122.820 -0.329 0.000 1.902 145 A HA -0.232 4.089 4.320 0.002 0.000 0.217 145 A C 2.364 179.800 177.584 -0.245 0.000 1.181 145 A CA 1.879 53.594 52.037 -0.537 0.000 0.623 145 A CB -0.505 17.732 19.000 -1.271 0.000 0.818 145 A HN 0.531 nan 8.150 nan 0.000 0.443 146 R N -0.712 119.643 120.500 -0.242 0.000 2.120 146 R HA -0.055 4.286 4.340 0.002 0.000 0.234 146 R C 2.237 178.497 176.300 -0.067 0.000 1.123 146 R CA 1.327 57.383 56.100 -0.074 0.000 0.975 146 R CB -0.258 30.025 30.300 -0.029 0.000 0.866 146 R HN 0.491 nan 8.270 nan 0.000 0.446 147 R N 0.127 120.566 120.500 -0.102 0.000 2.235 147 R HA -0.007 4.334 4.340 0.002 0.000 0.213 147 R C 0.577 176.717 176.300 -0.267 0.000 1.059 147 R CA 0.876 56.888 56.100 -0.147 0.000 0.997 147 R CB -0.067 30.163 30.300 -0.117 0.000 0.884 147 R HN 0.242 nan 8.270 nan 0.000 0.462 148 N N -0.396 118.214 118.700 -0.151 0.000 2.273 148 N HA 0.074 4.815 4.740 0.002 0.000 0.231 148 N C -1.006 174.473 175.510 -0.050 0.000 1.134 148 N CA -0.104 52.877 53.050 -0.116 0.000 0.856 148 N CB 0.403 38.967 38.487 0.128 0.000 1.068 148 N HN 0.199 nan 8.380 nan 0.000 0.510 149 H N -2.160 116.959 119.070 0.083 0.000 2.936 149 H HA -0.177 4.380 4.556 0.002 0.000 0.276 149 H C -0.811 174.486 175.328 -0.050 0.000 1.216 149 H CA 0.241 56.288 56.048 -0.002 0.000 1.132 149 H CB -2.246 27.470 29.762 -0.076 0.000 1.303 149 H HN 0.233 nan 8.280 nan 0.000 0.370 150 F N 0.431 120.436 119.950 0.091 0.000 2.375 150 F HA 0.368 4.896 4.527 0.002 0.000 0.333 150 F C 1.089 177.019 175.800 0.216 0.000 1.104 150 F CA -0.077 58.009 58.000 0.144 0.000 1.149 150 F CB 1.275 40.330 39.000 0.091 0.000 1.190 150 F HN -0.069 nan 8.300 nan 0.000 0.533 151 T N 4.142 118.947 114.554 0.418 0.000 2.794 151 T HA 0.315 4.666 4.350 0.002 0.000 0.280 151 T C -0.733 174.183 174.700 0.360 0.000 0.987 151 T CA -0.562 61.734 62.100 0.328 0.000 0.993 151 T CB 1.195 70.172 68.868 0.182 0.000 0.939 151 T HN 0.337 nan 8.240 nan 0.000 0.449 152 L N 3.696 125.067 121.223 0.247 0.000 2.500 152 L HA 0.208 4.549 4.340 0.002 0.000 0.272 152 L C 1.114 177.952 176.870 -0.052 0.000 1.149 152 L CA 0.763 55.527 54.840 -0.127 0.000 0.897 152 L CB 0.036 41.981 42.059 -0.191 0.000 1.178 152 L HN 0.720 nan 8.230 nan 0.000 0.473 153 E N 3.306 123.467 120.200 -0.065 0.000 2.307 153 E HA 0.306 4.658 4.350 0.002 0.000 0.195 153 E C 0.545 177.128 176.600 -0.028 0.000 0.975 153 E CA 0.411 56.806 56.400 -0.008 0.000 0.878 153 E CB 0.488 30.208 29.700 0.034 0.000 0.845 153 E HN 0.880 nan 8.360 nan 0.000 0.488 154 G N -0.328 108.429 108.800 -0.073 0.000 2.342 154 G HA2 0.251 4.213 3.960 0.002 0.000 0.297 154 G HA3 0.251 4.213 3.960 0.002 0.000 0.297 154 G C -1.974 172.884 174.900 -0.069 0.000 1.313 154 G CA -0.569 44.501 45.100 -0.051 0.000 0.830 154 G HN 0.073 nan 8.290 nan 0.000 0.506 155 C N 1.015 120.296 119.300 -0.031 0.000 2.381 155 C HA 0.758 5.219 4.460 0.002 0.000 0.328 155 C C 0.034 175.029 174.990 0.009 0.000 1.190 155 C CA -0.654 58.354 59.018 -0.017 0.000 1.369 155 C CB -0.530 27.202 27.740 -0.012 0.000 2.029 155 C HN 0.636 nan 8.230 nan 0.000 0.448 156 M N 5.581 125.196 119.600 0.025 0.000 2.077 156 M HA 0.279 4.760 4.480 0.002 0.000 0.348 156 M C 0.082 176.410 176.300 0.046 0.000 1.252 156 M CA 0.117 55.439 55.300 0.037 0.000 1.096 156 M CB 0.788 33.419 32.600 0.050 0.000 1.568 156 M HN 0.598 nan 8.290 nan 0.000 0.456 157 K N 3.734 124.155 120.400 0.035 0.000 2.412 157 K HA 0.034 4.355 4.320 0.002 0.000 0.284 157 K C -0.060 176.567 176.600 0.046 0.000 1.046 157 K CA 0.398 56.707 56.287 0.036 0.000 0.999 157 K CB 0.404 32.915 32.500 0.018 0.000 0.941 157 K HN 0.700 nan 8.250 nan 0.000 0.474 158 Q N 1.311 121.157 119.800 0.075 0.000 2.457 158 Q HA -0.286 4.055 4.340 0.002 0.000 0.283 158 Q C 0.469 176.556 176.000 0.146 0.000 1.234 158 Q CA 0.554 56.425 55.803 0.114 0.000 0.877 158 Q CB -1.567 27.199 28.738 0.046 0.000 1.250 158 Q HN 0.801 nan 8.270 nan 0.000 0.481 159 A N -0.082 122.821 122.820 0.139 0.000 2.016 159 A HA 0.027 4.348 4.320 0.002 0.000 0.217 159 A C 0.743 178.440 177.584 0.188 0.000 1.162 159 A CA 1.122 53.237 52.037 0.130 0.000 0.662 159 A CB 0.356 19.415 19.000 0.098 0.000 0.812 159 A HN 0.302 nan 8.150 nan 0.000 0.450 160 E N -1.605 118.739 120.200 0.241 0.000 2.224 160 E HA 0.489 4.840 4.350 0.002 0.000 0.265 160 E C -1.698 175.080 176.600 0.296 0.000 0.878 160 E CA -0.651 55.897 56.400 0.245 0.000 0.759 160 E CB 0.952 30.758 29.700 0.177 0.000 1.164 160 E HN 0.265 nan 8.360 nan 0.000 0.414 161 Y N 4.846 125.213 120.300 0.112 0.000 2.350 161 Y HA 0.579 5.130 4.550 0.002 0.000 0.340 161 Y C -1.459 174.443 175.900 0.004 0.000 1.006 161 Y CA -0.558 57.479 58.100 -0.105 0.000 1.166 161 Y CB 0.526 38.844 38.460 -0.236 0.000 1.168 161 Y HN 0.542 nan 8.280 nan 0.000 0.502 162 L N 6.031 127.039 121.223 -0.358 0.000 2.513 162 L HA 0.385 4.726 4.340 0.002 0.000 0.261 162 L C -0.980 175.711 176.870 -0.299 0.000 0.945 162 L CA -0.560 54.146 54.840 -0.222 0.000 0.848 162 L CB 1.715 43.721 42.059 -0.087 0.000 1.334 162 L HN 0.794 nan 8.230 nan 0.000 0.407 163 N N 4.036 122.570 118.700 -0.277 0.000 2.688 163 N HA -0.203 4.538 4.740 0.002 0.000 0.258 163 N C 0.905 176.250 175.510 -0.275 0.000 1.016 163 N CA 1.441 54.367 53.050 -0.206 0.000 0.747 163 N CB -0.966 37.447 38.487 -0.124 0.000 0.895 163 N HN 1.270 nan 8.380 nan 0.000 0.543 164 G N -1.293 107.229 108.800 -0.463 0.000 2.162 164 G HA2 -0.301 3.660 3.960 0.002 0.000 0.260 164 G HA3 -0.301 3.660 3.960 0.002 0.000 0.260 164 G C -0.293 174.351 174.900 -0.427 0.000 0.976 164 G CA 0.699 45.611 45.100 -0.314 0.000 0.655 164 G HN 0.682 nan 8.290 nan 0.000 0.533 165 D N -1.496 118.410 120.400 -0.824 0.000 2.602 165 D HA 0.544 5.185 4.640 0.002 0.000 0.236 165 D C -1.000 174.751 176.300 -0.916 0.000 1.209 165 D CA -0.572 53.045 54.000 -0.639 0.000 0.831 165 D CB 1.059 41.595 40.800 -0.440 0.000 1.478 165 D HN -0.002 nan 8.370 nan 0.000 0.438 166 Y N 0.911 121.007 120.300 -0.339 0.000 2.326 166 Y HA 0.407 4.958 4.550 0.002 0.000 0.337 166 Y C 0.139 175.816 175.900 -0.372 0.000 1.023 166 Y CA -0.302 57.677 58.100 -0.202 0.000 1.143 166 Y CB 1.088 39.557 38.460 0.015 0.000 1.183 166 Y HN 0.174 nan 8.280 nan 0.000 0.485 167 H N 0.719 119.876 119.070 0.145 0.000 2.495 167 H HA 0.309 4.866 4.556 0.002 0.000 0.348 167 H C -1.003 174.377 175.328 0.087 0.000 1.113 167 H CA -1.178 54.916 56.048 0.077 0.000 1.195 167 H CB 1.056 30.832 29.762 0.023 0.000 1.521 167 H HN 0.540 nan 8.280 nan 0.000 0.509 168 D N 1.805 122.312 120.400 0.178 0.000 2.424 168 D HA 0.209 4.850 4.640 0.002 0.000 0.244 168 D C -0.255 176.115 176.300 0.116 0.000 1.134 168 D CA -0.065 54.007 54.000 0.120 0.000 0.881 168 D CB 1.177 42.028 40.800 0.086 0.000 1.191 168 D HN 0.264 nan 8.370 nan 0.000 0.445 169 V N 1.307 121.277 119.914 0.093 0.000 2.588 169 V HA 0.458 4.579 4.120 0.002 0.000 0.304 169 V C -0.669 175.456 176.094 0.051 0.000 1.042 169 V CA -0.934 61.417 62.300 0.085 0.000 0.877 169 V CB 1.899 33.781 31.823 0.098 0.000 0.996 169 V HN 0.289 nan 8.190 nan 0.000 0.425 170 N N 5.340 124.063 118.700 0.039 0.000 2.530 170 N HA 0.395 5.136 4.740 0.002 0.000 0.273 170 N C -0.547 174.930 175.510 -0.054 0.000 1.173 170 N CA -0.044 52.964 53.050 -0.069 0.000 0.967 170 N CB 1.492 39.903 38.487 -0.126 0.000 1.109 170 N HN 0.959 nan 8.380 nan 0.000 0.453 171 M N 3.023 122.544 119.600 -0.132 0.000 2.167 171 M HA 0.342 4.823 4.480 0.002 0.000 0.333 171 M C -1.679 174.554 176.300 -0.111 0.000 1.030 171 M CA -0.628 54.666 55.300 -0.011 0.000 0.963 171 M CB 0.665 33.302 32.600 0.062 0.000 1.589 171 M HN 0.411 nan 8.290 nan 0.000 0.431 172 Y N 2.842 123.222 120.300 0.133 0.000 2.468 172 Y HA 0.835 5.386 4.550 0.001 0.000 0.342 172 Y C -0.116 175.977 175.900 0.321 0.000 1.021 172 Y CA -0.622 57.597 58.100 0.199 0.000 1.079 172 Y CB 2.209 40.757 38.460 0.147 0.000 1.226 172 Y HN 0.773 nan 8.280 nan 0.000 0.460 173 A N 2.775 125.918 122.820 0.539 0.000 2.556 173 A HA 0.893 5.214 4.320 0.002 0.000 0.294 173 A C -1.466 176.276 177.584 0.262 0.000 1.091 173 A CA -0.954 51.345 52.037 0.436 0.000 0.704 173 A CB 2.105 21.222 19.000 0.195 0.000 1.300 173 A HN 0.783 nan 8.150 nan 0.000 0.406 174 R N 1.508 122.032 120.500 0.040 0.000 2.538 174 R HA 0.549 4.890 4.340 0.002 0.000 0.292 174 R C -1.661 174.651 176.300 0.021 0.000 1.008 174 R CA -0.641 55.367 56.100 -0.153 0.000 0.896 174 R CB 1.018 30.913 30.300 -0.676 0.000 1.187 174 R HN 0.597 nan 8.270 nan 0.000 0.440 175 I N 6.504 127.081 120.570 0.012 0.000 2.321 175 I HA 0.338 4.510 4.170 0.002 0.000 0.291 175 I C 0.036 176.184 176.117 0.051 0.000 0.998 175 I CA -0.648 60.668 61.300 0.028 0.000 1.227 175 I CB 1.253 39.253 38.000 -0.001 0.000 1.368 175 I HN 0.583 nan 8.210 nan 0.000 0.466 176 I N 5.966 126.608 120.570 0.120 0.000 2.411 176 I HA 0.399 4.570 4.170 0.002 0.000 0.284 176 I C -0.809 175.353 176.117 0.076 0.000 1.012 176 I CA -0.201 61.164 61.300 0.108 0.000 1.119 176 I CB 1.129 39.234 38.000 0.175 0.000 1.261 176 I HN 0.531 nan 8.210 nan 0.000 0.448 177 D N 0.000 120.418 120.400 0.030 0.000 6.856 177 D HA 0.000 4.641 4.640 0.002 0.000 0.175 177 D CA 0.000 54.008 54.000 0.013 0.000 0.868 177 D CB 0.000 40.811 40.800 0.019 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683