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 1xs5_1_A DATA FIRST_RESID 5 DATA SEQUENCE KDETVGVGVL SEPHARLLEI AKEEVKKQHI ELRIVEFTNY VALNEAVMRG DATA SEQUENCE DILMNFFQHV PHMQQFNQEH NGDLVSVGNV HVEPLALYSR TYRHVSDFPA DATA SEQUENCE GAVIAIPNDS SNEARALRLL EAAGFIRMRA GSGLFATVED VQQNVRNVVL DATA SEQUENCE QEVESALLPR VFDQVDGAVI NGNYAIMAGL SARRDGLAVE PDASAYANVL DATA SEQUENCE VVKRGNEADA RVQAVLRALC GGRVRTYLKE RYKGGEVAPA 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.602 176.600 0.003 0.000 0.988 5 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 5 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 6 D N 3.963 124.381 120.400 0.030 0.000 2.455 6 D HA 0.011 4.650 4.640 -0.001 0.000 0.241 6 D C -0.079 176.242 176.300 0.035 0.000 1.138 6 D CA 0.708 54.739 54.000 0.053 0.000 0.877 6 D CB 0.659 41.517 40.800 0.097 0.000 1.187 6 D HN 0.113 nan 8.370 nan 0.000 0.451 7 E N 0.501 120.721 120.200 0.033 0.000 2.404 7 E HA 0.271 4.621 4.350 -0.001 0.000 0.261 7 E C -0.180 176.437 176.600 0.028 0.000 1.074 7 E CA -0.132 56.283 56.400 0.025 0.000 0.917 7 E CB 0.427 30.141 29.700 0.023 0.000 0.965 7 E HN 0.150 nan 8.360 nan 0.000 0.433 8 T N 1.081 115.650 114.554 0.024 0.000 2.855 8 T HA 0.500 4.850 4.350 -0.001 0.000 0.281 8 T C -0.688 174.028 174.700 0.025 0.000 1.007 8 T CA -0.920 61.195 62.100 0.024 0.000 1.009 8 T CB 1.174 70.055 68.868 0.022 0.000 0.983 8 T HN 0.417 nan 8.240 nan 0.000 0.455 9 V N 0.112 120.042 119.914 0.027 0.000 2.656 9 V HA 0.981 5.100 4.120 -0.001 0.000 0.307 9 V C 0.148 176.265 176.094 0.038 0.000 1.051 9 V CA -0.953 61.365 62.300 0.030 0.000 0.893 9 V CB 1.523 33.361 31.823 0.026 0.000 0.999 9 V HN 0.953 nan 8.190 nan 0.000 0.426 10 G N 1.747 110.575 108.800 0.048 0.000 2.377 10 G HA2 0.581 4.541 3.960 -0.001 0.000 0.299 10 G HA3 0.581 4.541 3.960 -0.001 0.000 0.299 10 G C -0.832 174.115 174.900 0.078 0.000 1.150 10 G CA -0.519 44.620 45.100 0.066 0.000 0.847 10 G HN 1.561 nan 8.290 nan 0.000 0.501 11 V N 2.527 122.499 119.914 0.097 0.000 2.483 11 V HA 0.786 4.905 4.120 -0.001 0.000 0.297 11 V C 0.553 176.742 176.094 0.158 0.000 1.027 11 V CA -0.232 62.135 62.300 0.112 0.000 0.855 11 V CB 1.220 33.107 31.823 0.107 0.000 0.995 11 V HN 0.998 nan 8.190 nan 0.000 0.424 12 G N 4.641 113.530 108.800 0.147 0.000 2.403 12 G HA2 0.538 4.497 3.960 -0.001 0.000 0.259 12 G HA3 0.538 4.497 3.960 -0.001 0.000 0.259 12 G C -0.845 174.144 174.900 0.148 0.000 1.244 12 G CA -0.053 45.153 45.100 0.176 0.000 0.849 12 G HN 1.116 nan 8.290 nan 0.000 0.532 13 V N 3.004 123.030 119.914 0.187 0.000 3.078 13 V HA 0.526 4.646 4.120 -0.001 0.000 0.311 13 V C 0.287 176.409 176.094 0.045 0.000 1.138 13 V CA -0.662 61.703 62.300 0.109 0.000 1.007 13 V CB 2.179 34.093 31.823 0.152 0.000 1.045 13 V HN 0.707 nan 8.190 nan 0.000 0.432 14 L N 3.475 124.663 121.223 -0.058 0.000 2.445 14 L HA 0.602 4.941 4.340 -0.001 0.000 0.207 14 L C 0.663 177.513 176.870 -0.034 0.000 1.053 14 L CA 1.735 56.533 54.840 -0.070 0.000 0.841 14 L CB 0.661 42.640 42.059 -0.133 0.000 1.074 14 L HN 1.023 nan 8.230 nan 0.000 0.479 15 S N -2.741 112.923 115.700 -0.059 0.000 2.671 15 S HA 0.346 4.816 4.470 -0.001 0.000 0.270 15 S C -1.098 173.525 174.600 0.039 0.000 1.166 15 S CA -0.995 57.197 58.200 -0.014 0.000 0.868 15 S CB 0.524 63.688 63.200 -0.060 0.000 1.190 15 S HN 0.001 nan 8.310 nan 0.000 0.494 16 E N 1.922 122.156 120.200 0.056 0.000 2.390 16 E HA 0.299 4.648 4.350 -0.001 0.000 0.261 16 E C -1.605 175.062 176.600 0.111 0.000 1.076 16 E CA -1.843 54.618 56.400 0.101 0.000 0.905 16 E CB 0.561 30.319 29.700 0.097 0.000 0.984 16 E HN 0.510 nan 8.360 nan 0.000 0.427 17 P HA -0.011 nan 4.420 nan 0.000 0.251 17 P C 0.404 177.738 177.300 0.055 0.000 1.223 17 P CA 0.683 63.824 63.100 0.068 0.000 0.796 17 P CB 0.283 31.928 31.700 -0.091 0.000 1.068 18 H N 1.180 120.215 119.070 -0.058 0.000 2.387 18 H HA -0.037 4.519 4.556 -0.001 0.000 0.299 18 H C 2.248 177.659 175.328 0.138 0.000 1.099 18 H CA 1.865 57.898 56.048 -0.024 0.000 1.315 18 H CB -1.252 28.304 29.762 -0.343 0.000 1.380 18 H HN 0.141 nan 8.280 nan 0.000 0.513 19 A N 0.900 123.847 122.820 0.212 0.000 1.877 19 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 19 A C 2.345 179.997 177.584 0.114 0.000 1.186 19 A CA 1.881 54.011 52.037 0.154 0.000 0.620 19 A CB -0.427 18.636 19.000 0.104 0.000 0.822 19 A HN 0.267 nan 8.150 nan 0.000 0.443 20 R N -0.609 119.948 120.500 0.095 0.000 2.081 20 R HA -0.065 4.274 4.340 -0.001 0.000 0.235 20 R C 1.726 178.006 176.300 -0.033 0.000 1.131 20 R CA 1.399 57.510 56.100 0.018 0.000 0.960 20 R CB -0.811 29.518 30.300 0.049 0.000 0.856 20 R HN 0.399 nan 8.270 nan 0.000 0.436 21 L N 0.052 121.314 121.223 0.065 0.000 2.083 21 L HA -0.069 4.271 4.340 -0.001 0.000 0.209 21 L C 2.113 179.024 176.870 0.069 0.000 1.083 21 L CA 1.435 56.316 54.840 0.068 0.000 0.752 21 L CB -0.569 41.620 42.059 0.216 0.000 0.899 21 L HN 0.208 nan 8.230 nan 0.000 0.433 22 L N -1.039 120.270 121.223 0.143 0.000 2.201 22 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 22 L C 2.449 179.340 176.870 0.036 0.000 1.105 22 L CA 0.700 55.604 54.840 0.106 0.000 0.775 22 L CB -0.417 41.749 42.059 0.178 0.000 0.913 22 L HN 0.308 nan 8.230 nan 0.000 0.440 23 E N 0.224 120.432 120.200 0.014 0.000 2.152 23 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 23 E C 2.260 178.829 176.600 -0.052 0.000 0.983 23 E CA 1.074 57.462 56.400 -0.019 0.000 0.818 23 E CB 0.042 29.723 29.700 -0.033 0.000 0.758 23 E HN 0.551 nan 8.360 nan 0.000 0.467 24 I N 0.969 121.488 120.570 -0.084 0.000 2.286 24 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 24 I C 2.484 178.564 176.117 -0.061 0.000 1.104 24 I CA 0.848 62.087 61.300 -0.101 0.000 1.397 24 I CB -0.261 37.646 38.000 -0.155 0.000 1.072 24 I HN -0.024 nan 8.210 nan 0.000 0.417 25 A N 0.823 123.616 122.820 -0.044 0.000 1.933 25 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 25 A C 2.379 179.945 177.584 -0.030 0.000 1.175 25 A CA 1.816 53.830 52.037 -0.038 0.000 0.628 25 A CB -0.489 18.487 19.000 -0.041 0.000 0.814 25 A HN 0.365 nan 8.150 nan 0.000 0.444 26 K N 0.018 120.405 120.400 -0.021 0.000 2.026 26 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 26 K C 1.861 178.446 176.600 -0.025 0.000 1.048 26 K CA 1.691 57.969 56.287 -0.015 0.000 0.929 26 K CB -0.237 32.260 32.500 -0.005 0.000 0.713 26 K HN 0.612 nan 8.250 nan 0.000 0.439 27 E N 0.268 120.449 120.200 -0.032 0.000 2.085 27 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 27 E C 2.049 178.624 176.600 -0.042 0.000 0.994 27 E CA 1.070 57.447 56.400 -0.037 0.000 0.801 27 E CB 0.016 29.691 29.700 -0.041 0.000 0.743 27 E HN 0.346 nan 8.360 nan 0.000 0.453 28 E N 0.385 120.560 120.200 -0.041 0.000 2.072 28 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 28 E C 2.385 178.958 176.600 -0.045 0.000 0.985 28 E CA 1.368 57.743 56.400 -0.042 0.000 0.801 28 E CB -0.203 29.475 29.700 -0.037 0.000 0.750 28 E HN 0.309 nan 8.360 nan 0.000 0.452 29 V N -0.468 119.422 119.914 -0.039 0.000 3.217 29 V HA 0.012 4.132 4.120 -0.001 0.000 0.264 29 V C 2.110 178.175 176.094 -0.049 0.000 1.135 29 V CA 1.131 63.409 62.300 -0.037 0.000 1.142 29 V CB -0.310 31.499 31.823 -0.023 0.000 0.754 29 V HN -0.038 nan 8.190 nan 0.000 0.484 30 K N 1.832 122.199 120.400 -0.056 0.000 2.147 30 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 30 K C 1.935 178.439 176.600 -0.161 0.000 1.049 30 K CA 1.615 57.857 56.287 -0.075 0.000 0.936 30 K CB -0.522 31.943 32.500 -0.057 0.000 0.722 30 K HN 0.558 nan 8.250 nan 0.000 0.446 31 K N 0.034 120.349 120.400 -0.142 0.000 2.280 31 K HA -0.108 4.211 4.320 -0.001 0.000 0.202 31 K C 1.306 177.766 176.600 -0.233 0.000 1.047 31 K CA 1.260 57.434 56.287 -0.187 0.000 0.942 31 K CB 0.037 32.472 32.500 -0.107 0.000 0.739 31 K HN 0.326 nan 8.250 nan 0.000 0.457 32 Q N -0.243 119.469 119.800 -0.148 0.000 2.204 32 Q HA 0.078 4.417 4.340 -0.001 0.000 0.209 32 Q C -0.862 175.146 176.000 0.013 0.000 0.861 32 Q CA -0.148 55.617 55.803 -0.063 0.000 0.971 32 Q CB 0.537 29.268 28.738 -0.010 0.000 1.095 32 Q HN 0.279 nan 8.270 nan 0.000 0.486 33 H N -0.708 118.361 119.070 -0.003 0.000 2.826 33 H HA -0.158 4.398 4.556 -0.001 0.000 0.306 33 H C -0.685 174.642 175.328 -0.001 0.000 1.235 33 H CA 0.733 56.780 56.048 -0.002 0.000 1.150 33 H CB -1.897 27.864 29.762 -0.001 0.000 1.409 33 H HN 0.323 nan 8.280 nan 0.000 0.420 34 I N 1.054 121.656 120.570 0.054 0.000 2.406 34 I HA 0.157 4.326 4.170 -0.001 0.000 0.290 34 I C 0.627 176.759 176.117 0.025 0.000 0.999 34 I CA -0.282 61.042 61.300 0.040 0.000 1.124 34 I CB 2.223 40.235 38.000 0.021 0.000 1.289 34 I HN 0.113 nan 8.210 nan 0.000 0.441 35 E N 6.772 126.990 120.200 0.031 0.000 2.081 35 E HA 0.272 4.621 4.350 -0.001 0.000 0.276 35 E C -1.355 175.257 176.600 0.020 0.000 0.950 35 E CA -0.911 55.503 56.400 0.023 0.000 0.776 35 E CB 1.256 30.972 29.700 0.027 0.000 1.094 35 E HN 0.371 nan 8.360 nan 0.000 0.402 36 L N 5.444 126.677 121.223 0.016 0.000 2.278 36 L HA 0.282 4.622 4.340 -0.001 0.000 0.287 36 L C -0.308 176.578 176.870 0.026 0.000 1.072 36 L CA 0.084 54.936 54.840 0.020 0.000 0.819 36 L CB 0.724 42.792 42.059 0.015 0.000 1.176 36 L HN 0.493 nan 8.230 nan 0.000 0.435 37 R N 5.832 126.352 120.500 0.033 0.000 2.207 37 R HA 0.478 4.818 4.340 -0.001 0.000 0.334 37 R C -0.945 175.385 176.300 0.050 0.000 1.013 37 R CA -0.477 55.643 56.100 0.034 0.000 0.858 37 R CB 0.475 30.793 30.300 0.031 0.000 1.094 37 R HN 0.717 nan 8.270 nan 0.000 0.457 38 I N 5.700 126.299 120.570 0.049 0.000 2.312 38 I HA 0.166 4.335 4.170 -0.001 0.000 0.291 38 I C -0.425 175.729 176.117 0.061 0.000 1.031 38 I CA -0.769 60.574 61.300 0.070 0.000 1.293 38 I CB 1.579 39.619 38.000 0.067 0.000 1.403 38 I HN 0.312 nan 8.210 nan 0.000 0.484 39 V N 6.600 126.573 119.914 0.099 0.000 2.370 39 V HA 0.230 4.350 4.120 -0.001 0.000 0.279 39 V C 0.042 176.186 176.094 0.084 0.000 1.029 39 V CA -0.758 61.580 62.300 0.063 0.000 0.870 39 V CB 1.204 33.115 31.823 0.147 0.000 0.984 39 V HN 0.677 nan 8.190 nan 0.000 0.451 40 E N 4.694 124.854 120.200 -0.067 0.000 2.200 40 E HA 0.564 4.913 4.350 -0.001 0.000 0.283 40 E C -1.208 175.265 176.600 -0.211 0.000 1.015 40 E CA -0.209 56.167 56.400 -0.040 0.000 0.819 40 E CB 1.246 30.920 29.700 -0.044 0.000 1.081 40 E HN 0.504 nan 8.360 nan 0.000 0.397 41 F N 0.162 120.060 119.950 -0.087 0.000 2.594 41 F HA 0.283 4.809 4.527 -0.001 0.000 0.335 41 F C 1.560 177.293 175.800 -0.111 0.000 1.058 41 F CA -0.643 57.290 58.000 -0.111 0.000 0.981 41 F CB 1.829 40.725 39.000 -0.173 0.000 1.289 41 F HN 0.439 nan 8.300 nan 0.000 0.490 42 T N -2.912 111.699 114.554 0.095 0.000 3.003 42 T HA 0.288 4.637 4.350 -0.001 0.000 0.261 42 T C -0.384 174.294 174.700 -0.037 0.000 1.003 42 T CA -0.006 62.101 62.100 0.011 0.000 0.917 42 T CB -0.770 68.089 68.868 -0.015 0.000 1.084 42 T HN 0.630 nan 8.240 nan 0.000 0.522 43 N N -1.045 117.630 118.700 -0.041 0.000 2.494 43 N HA 0.385 5.124 4.740 -0.001 0.000 0.270 43 N C -0.205 175.233 175.510 -0.120 0.000 1.285 43 N CA -1.028 51.949 53.050 -0.121 0.000 0.812 43 N CB 0.547 38.983 38.487 -0.086 0.000 1.557 43 N HN -0.243 nan 8.380 nan 0.000 0.487 44 Y N 0.376 120.601 120.300 -0.125 0.000 2.128 44 Y HA -0.124 4.425 4.550 -0.001 0.000 0.284 44 Y C 2.161 177.998 175.900 -0.104 0.000 1.154 44 Y CA 1.012 59.039 58.100 -0.122 0.000 1.149 44 Y CB -0.830 37.787 38.460 0.261 0.000 0.976 44 Y HN 0.433 nan 8.280 nan 0.000 0.505 45 V N -0.097 119.903 119.914 0.143 0.000 2.358 45 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 45 V C 2.582 178.615 176.094 -0.101 0.000 1.047 45 V CA 1.590 63.911 62.300 0.035 0.000 1.035 45 V CB -1.436 30.421 31.823 0.057 0.000 0.658 45 V HN 0.431 nan 8.190 nan 0.000 0.452 46 A N -0.346 122.420 122.820 -0.091 0.000 1.940 46 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 46 A C 2.224 179.571 177.584 -0.395 0.000 1.176 46 A CA 1.803 53.781 52.037 -0.098 0.000 0.631 46 A CB -0.521 18.530 19.000 0.084 0.000 0.814 46 A HN 0.503 nan 8.150 nan 0.000 0.446 47 L N -0.411 120.422 121.223 -0.650 0.000 2.056 47 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 47 L C 2.314 178.814 176.870 -0.618 0.000 1.078 47 L CA 1.240 55.466 54.840 -1.023 0.000 0.749 47 L CB -0.431 40.910 42.059 -1.196 0.000 0.901 47 L HN 0.353 nan 8.230 nan 0.000 0.433 48 N N -0.307 118.092 118.700 -0.502 0.000 2.216 48 N HA -0.141 4.599 4.740 -0.001 0.000 0.183 48 N C 1.699 176.912 175.510 -0.494 0.000 1.017 48 N CA 0.962 53.618 53.050 -0.658 0.000 0.861 48 N CB -0.014 37.597 38.487 -1.460 0.000 0.986 48 N HN 0.399 nan 8.380 nan 0.000 0.428 49 E N 0.646 120.677 120.200 -0.282 0.000 2.150 49 E HA -0.050 4.300 4.350 -0.001 0.000 0.193 49 E C 1.760 178.336 176.600 -0.039 0.000 0.985 49 E CA 0.829 57.221 56.400 -0.014 0.000 0.814 49 E CB 0.009 29.732 29.700 0.039 0.000 0.752 49 E HN 0.322 nan 8.360 nan 0.000 0.466 50 A N 0.837 123.581 122.820 -0.128 0.000 1.929 50 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 50 A C 2.439 179.996 177.584 -0.046 0.000 1.176 50 A CA 0.779 52.785 52.037 -0.053 0.000 0.628 50 A CB -0.359 18.607 19.000 -0.057 0.000 0.816 50 A HN 0.096 nan 8.150 nan 0.000 0.444 51 V N -0.124 119.726 119.914 -0.108 0.000 2.358 51 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 51 V C 2.649 178.741 176.094 -0.003 0.000 1.047 51 V CA 1.837 64.106 62.300 -0.052 0.000 1.035 51 V CB -0.585 31.193 31.823 -0.074 0.000 0.658 51 V HN 0.480 nan 8.190 nan 0.000 0.452 52 M N -0.393 119.216 119.600 0.014 0.000 2.117 52 M HA -0.130 4.349 4.480 -0.001 0.000 0.262 52 M C 2.246 178.583 176.300 0.062 0.000 1.065 52 M CA 1.697 57.043 55.300 0.077 0.000 1.114 52 M CB -1.169 31.531 32.600 0.167 0.000 1.361 52 M HN 0.290 nan 8.290 nan 0.000 0.408 53 R N -0.745 119.786 120.500 0.052 0.000 2.235 53 R HA 0.064 4.403 4.340 -0.001 0.000 0.213 53 R C 1.280 177.605 176.300 0.042 0.000 1.059 53 R CA 0.779 56.909 56.100 0.049 0.000 0.997 53 R CB -0.144 30.186 30.300 0.051 0.000 0.884 53 R HN 0.613 nan 8.270 nan 0.000 0.462 54 G N 1.095 109.917 108.800 0.037 0.000 2.141 54 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.231 54 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.231 54 G C 0.230 175.154 174.900 0.041 0.000 0.984 54 G CA 0.329 45.450 45.100 0.035 0.000 0.660 54 G HN 0.256 nan 8.290 nan 0.000 0.525 55 D N 0.124 120.556 120.400 0.052 0.000 2.178 55 D HA 0.093 4.732 4.640 -0.001 0.000 0.202 55 D C 1.690 178.037 176.300 0.079 0.000 0.974 55 D CA 1.589 55.630 54.000 0.069 0.000 0.841 55 D CB 0.145 41.005 40.800 0.099 0.000 0.953 55 D HN 0.868 nan 8.370 nan 0.000 0.478 56 I N -3.032 117.581 120.570 0.072 0.000 2.828 56 I HA 0.281 4.451 4.170 -0.001 0.000 0.302 56 I C 0.472 176.614 176.117 0.041 0.000 1.101 56 I CA -0.967 60.376 61.300 0.071 0.000 1.031 56 I CB 2.293 40.352 38.000 0.098 0.000 1.231 56 I HN -0.342 nan 8.210 nan 0.000 0.427 57 L N 3.872 125.119 121.223 0.041 0.000 2.209 57 L HA 0.345 4.684 4.340 -0.001 0.000 0.207 57 L C 0.398 177.284 176.870 0.025 0.000 1.094 57 L CA 1.443 56.300 54.840 0.030 0.000 0.790 57 L CB -0.022 42.054 42.059 0.029 0.000 0.932 57 L HN 0.828 nan 8.230 nan 0.000 0.447 58 M N -1.609 118.011 119.600 0.033 0.000 2.813 58 M HA 0.467 4.946 4.480 -0.001 0.000 0.270 58 M C -1.756 174.578 176.300 0.057 0.000 1.267 58 M CA -0.906 54.416 55.300 0.037 0.000 0.822 58 M CB 2.083 34.704 32.600 0.034 0.000 1.671 58 M HN 0.081 nan 8.290 nan 0.000 0.468 59 N N -0.078 118.676 118.700 0.090 0.000 2.416 59 N HA 0.748 5.487 4.740 -0.001 0.000 0.276 59 N C -2.143 173.550 175.510 0.305 0.000 1.261 59 N CA -0.607 52.538 53.050 0.159 0.000 0.790 59 N CB 2.160 40.706 38.487 0.097 0.000 1.554 59 N HN 0.753 nan 8.380 nan 0.000 0.481 60 F N 1.860 121.914 119.950 0.173 0.000 2.949 60 F HA 0.531 5.057 4.527 -0.001 0.000 0.376 60 F C -1.541 174.408 175.800 0.248 0.000 1.205 60 F CA -1.585 56.527 58.000 0.187 0.000 1.155 60 F CB 0.332 39.446 39.000 0.189 0.000 1.495 60 F HN 0.649 nan 8.300 nan 0.000 0.551 61 F N 2.793 122.587 119.950 -0.261 0.000 3.146 61 F HA 0.291 4.818 4.527 -0.001 0.000 0.395 61 F C -0.715 174.755 175.800 -0.550 0.000 1.103 61 F CA -0.134 57.486 58.000 -0.633 0.000 0.950 61 F CB -0.546 38.167 39.000 -0.479 0.000 1.495 61 F HN 0.273 nan 8.300 nan 0.000 0.521 62 Q N 1.241 120.328 119.800 -1.188 0.000 2.587 62 Q HA 0.538 4.878 4.340 -0.001 0.000 0.293 62 Q C -1.384 174.277 176.000 -0.565 0.000 1.083 62 Q CA -0.863 54.208 55.803 -1.221 0.000 0.792 62 Q CB 2.091 29.804 28.738 -1.708 0.000 1.484 62 Q HN 0.459 nan 8.270 nan 0.000 0.446 63 H N -1.938 116.954 119.070 -0.297 0.000 2.630 63 H HA 0.444 5.000 4.556 -0.001 0.000 0.343 63 H C 0.779 176.072 175.328 -0.058 0.000 1.232 63 H CA -0.821 55.159 56.048 -0.113 0.000 1.294 63 H CB 0.458 30.233 29.762 0.023 0.000 1.746 63 H HN 0.311 nan 8.280 nan 0.000 0.593 64 V N 0.470 120.478 119.914 0.156 0.000 2.343 64 V HA -0.125 3.994 4.120 -0.001 0.000 0.247 64 V C -0.967 175.239 176.094 0.186 0.000 1.051 64 V CA 1.953 64.313 62.300 0.099 0.000 1.036 64 V CB -1.560 30.271 31.823 0.013 0.000 0.654 64 V HN 0.659 nan 8.190 nan 0.000 0.451 65 P HA -0.180 nan 4.420 nan 0.000 0.216 65 P C 1.701 179.279 177.300 0.462 0.000 1.150 65 P CA 1.459 64.771 63.100 0.354 0.000 0.837 65 P CB -0.158 31.717 31.700 0.292 0.000 0.786 66 H N -0.894 118.389 119.070 0.355 0.000 2.357 66 H HA -0.052 4.503 4.556 -0.001 0.000 0.301 66 H C 1.868 177.203 175.328 0.013 0.000 1.082 66 H CA 1.419 57.494 56.048 0.046 0.000 1.342 66 H CB -0.555 28.963 29.762 -0.408 0.000 1.389 66 H HN 0.042 nan 8.280 nan 0.000 0.511 67 M N 0.556 120.197 119.600 0.067 0.000 2.117 67 M HA -0.213 4.267 4.480 -0.001 0.000 0.262 67 M C 2.291 178.660 176.300 0.114 0.000 1.065 67 M CA 1.722 57.059 55.300 0.062 0.000 1.114 67 M CB -0.036 32.587 32.600 0.038 0.000 1.361 67 M HN 0.345 nan 8.290 nan 0.000 0.408 68 Q N -0.380 119.498 119.800 0.131 0.000 2.084 68 Q HA -0.246 4.093 4.340 -0.001 0.000 0.202 68 Q C 2.179 178.221 176.000 0.070 0.000 0.978 68 Q CA 1.581 57.480 55.803 0.160 0.000 0.844 68 Q CB -0.339 28.555 28.738 0.260 0.000 0.898 68 Q HN 0.546 nan 8.270 nan 0.000 0.426 69 Q N 0.428 120.167 119.800 -0.103 0.000 2.061 69 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 69 Q C 1.884 177.741 176.000 -0.238 0.000 0.984 69 Q CA 1.544 57.018 55.803 -0.547 0.000 0.846 69 Q CB -0.327 27.950 28.738 -0.769 0.000 0.902 69 Q HN 0.414 nan 8.270 nan 0.000 0.421 70 F N 1.761 121.567 119.950 -0.239 0.000 2.102 70 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 70 F C 1.819 177.632 175.800 0.021 0.000 1.105 70 F CA 1.732 59.700 58.000 -0.055 0.000 1.239 70 F CB -0.397 38.558 39.000 -0.074 0.000 0.991 70 F HN 0.160 nan 8.300 nan 0.000 0.474 71 N N 0.597 119.350 118.700 0.089 0.000 2.104 71 N HA -0.213 4.527 4.740 -0.001 0.000 0.190 71 N C 1.840 177.275 175.510 -0.126 0.000 1.024 71 N CA 1.784 54.829 53.050 -0.009 0.000 0.853 71 N CB -0.607 37.934 38.487 0.091 0.000 1.008 71 N HN 0.547 nan 8.380 nan 0.000 0.424 72 Q N 0.234 119.969 119.800 -0.108 0.000 2.079 72 Q HA -0.116 4.223 4.340 -0.001 0.000 0.200 72 Q C 1.874 177.751 176.000 -0.204 0.000 0.974 72 Q CA 1.122 56.855 55.803 -0.117 0.000 0.840 72 Q CB -0.060 28.634 28.738 -0.073 0.000 0.898 72 Q HN 0.513 nan 8.270 nan 0.000 0.430 73 E N -0.231 119.792 120.200 -0.296 0.000 2.158 73 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 73 E C 0.863 177.085 176.600 -0.630 0.000 0.982 73 E CA 0.650 56.794 56.400 -0.426 0.000 0.823 73 E CB 0.304 29.730 29.700 -0.457 0.000 0.766 73 E HN 0.402 nan 8.360 nan 0.000 0.468 74 H N 0.044 118.807 119.070 -0.512 0.000 2.486 74 H HA 0.214 4.769 4.556 -0.001 0.000 0.284 74 H C -0.460 174.611 175.328 -0.429 0.000 1.103 74 H CA 0.161 55.880 56.048 -0.550 0.000 1.089 74 H CB 0.127 29.302 29.762 -0.977 0.000 1.603 74 H HN 0.215 nan 8.280 nan 0.000 0.557 75 N N 0.688 119.245 118.700 -0.238 0.000 2.725 75 N HA -0.168 4.571 4.740 -0.001 0.000 0.251 75 N C 0.564 176.019 175.510 -0.092 0.000 1.031 75 N CA 0.656 53.629 53.050 -0.129 0.000 0.720 75 N CB -0.846 37.593 38.487 -0.080 0.000 0.930 75 N HN 0.499 nan 8.380 nan 0.000 0.543 76 G N -0.498 108.221 108.800 -0.135 0.000 2.504 76 G HA2 0.406 4.365 3.960 -0.001 0.000 0.288 76 G HA3 0.406 4.365 3.960 -0.001 0.000 0.288 76 G C -0.122 174.840 174.900 0.103 0.000 1.182 76 G CA -0.190 44.948 45.100 0.063 0.000 0.894 76 G HN 0.223 nan 8.290 nan 0.000 0.521 77 D N -0.188 120.299 120.400 0.145 0.000 2.804 77 D HA 0.178 4.818 4.640 -0.001 0.000 0.308 77 D C 0.497 176.860 176.300 0.104 0.000 1.371 77 D CA -0.361 53.698 54.000 0.099 0.000 0.823 77 D CB -0.269 40.573 40.800 0.070 0.000 1.126 77 D HN 0.172 nan 8.370 nan 0.000 0.467 78 L N 0.464 121.772 121.223 0.141 0.000 2.395 78 L HA 0.525 4.864 4.340 -0.001 0.000 0.269 78 L C 0.312 177.223 176.870 0.069 0.000 1.133 78 L CA -0.766 54.132 54.840 0.097 0.000 0.812 78 L CB 1.383 43.500 42.059 0.097 0.000 1.125 78 L HN -0.055 nan 8.230 nan 0.000 0.452 79 V N -1.062 118.878 119.914 0.043 0.000 3.049 79 V HA 0.545 4.664 4.120 -0.001 0.000 0.309 79 V C -0.346 175.760 176.094 0.019 0.000 1.148 79 V CA -0.746 61.573 62.300 0.031 0.000 0.990 79 V CB 1.767 33.606 31.823 0.025 0.000 1.039 79 V HN 0.733 nan 8.190 nan 0.000 0.430 80 S N 1.287 116.995 115.700 0.013 0.000 2.537 80 S HA 0.484 4.954 4.470 -0.001 0.000 0.275 80 S C 0.692 175.293 174.600 0.001 0.000 1.272 80 S CA 0.082 58.285 58.200 0.006 0.000 1.050 80 S CB 1.372 64.573 63.200 0.002 0.000 0.961 80 S HN 2.056 nan 8.310 nan 0.000 0.496 81 V N 1.983 121.894 119.914 -0.004 0.000 3.621 81 V HA 0.692 4.811 4.120 -0.001 0.000 0.285 81 V C 0.718 176.802 176.094 -0.017 0.000 1.346 81 V CA 0.520 62.814 62.300 -0.010 0.000 1.104 81 V CB -0.569 31.246 31.823 -0.013 0.000 0.913 81 V HN 1.082 nan 8.190 nan 0.000 0.432 82 G N 0.188 108.978 108.800 -0.016 0.000 2.386 82 G HA2 0.205 4.165 3.960 -0.001 0.000 0.302 82 G HA3 0.205 4.165 3.960 -0.001 0.000 0.302 82 G C -1.616 173.276 174.900 -0.013 0.000 1.629 82 G CA -0.898 44.191 45.100 -0.019 0.000 0.917 82 G HN 0.109 nan 8.290 nan 0.000 0.676 83 N N 0.239 118.935 118.700 -0.008 0.000 2.520 83 N HA 0.394 5.133 4.740 -0.001 0.000 0.273 83 N C 0.955 176.473 175.510 0.014 0.000 1.155 83 N CA -0.318 52.733 53.050 0.001 0.000 0.967 83 N CB 2.263 40.747 38.487 -0.004 0.000 1.092 83 N HN 0.261 nan 8.380 nan 0.000 0.457 84 V N 1.126 121.067 119.914 0.045 0.000 2.854 84 V HA 0.082 4.201 4.120 -0.001 0.000 0.236 84 V C 0.394 176.603 176.094 0.191 0.000 1.157 84 V CA 0.805 63.166 62.300 0.102 0.000 1.187 84 V CB -0.135 31.787 31.823 0.166 0.000 0.949 84 V HN 0.831 nan 8.190 nan 0.000 0.488 85 H N -0.467 118.666 119.070 0.105 0.000 2.981 85 H HA 0.670 5.226 4.556 -0.001 0.000 0.327 85 H C -1.548 173.801 175.328 0.036 0.000 1.342 85 H CA -0.445 55.636 56.048 0.054 0.000 1.123 85 H CB 1.912 31.694 29.762 0.033 0.000 1.851 85 H HN 0.070 nan 8.280 nan 0.000 0.531 86 V N -1.147 118.868 119.914 0.167 0.000 2.604 86 V HA 0.598 4.717 4.120 -0.001 0.000 0.305 86 V C -0.386 175.802 176.094 0.157 0.000 1.043 86 V CA -0.776 61.580 62.300 0.093 0.000 0.888 86 V CB 1.822 33.683 31.823 0.062 0.000 0.995 86 V HN 0.875 nan 8.190 nan 0.000 0.429 87 E N 4.395 124.663 120.200 0.114 0.000 2.331 87 E HA 0.457 4.807 4.350 -0.001 0.000 0.243 87 E C -2.788 173.840 176.600 0.047 0.000 0.925 87 E CA -1.892 54.552 56.400 0.073 0.000 0.760 87 E CB 2.002 31.758 29.700 0.094 0.000 1.254 87 E HN 0.684 nan 8.360 nan 0.000 0.419 88 P HA -0.059 nan 4.420 nan 0.000 0.265 88 P C -0.814 176.498 177.300 0.020 0.000 1.193 88 P CA -0.311 62.801 63.100 0.020 0.000 0.765 88 P CB 0.421 32.128 31.700 0.011 0.000 0.823 89 L N 3.401 124.620 121.223 -0.007 0.000 2.326 89 L HA 0.617 4.956 4.340 -0.001 0.000 0.278 89 L C -0.224 176.614 176.870 -0.054 0.000 1.092 89 L CA 0.030 54.864 54.840 -0.010 0.000 0.810 89 L CB 0.227 42.249 42.059 -0.062 0.000 1.153 89 L HN 0.495 nan 8.230 nan 0.000 0.439 90 A N 4.510 127.277 122.820 -0.088 0.000 2.515 90 A HA 0.680 4.999 4.320 -0.001 0.000 0.296 90 A C -1.678 175.670 177.584 -0.393 0.000 1.094 90 A CA -0.689 51.161 52.037 -0.311 0.000 0.718 90 A CB 1.256 19.906 19.000 -0.584 0.000 1.307 90 A HN 0.728 nan 8.150 nan 0.000 0.408 91 L N 1.153 122.165 121.223 -0.352 0.000 2.276 91 L HA 0.711 5.051 4.340 -0.001 0.000 0.286 91 L C -1.454 175.254 176.870 -0.271 0.000 1.061 91 L CA 0.063 54.790 54.840 -0.189 0.000 0.807 91 L CB 0.038 42.035 42.059 -0.103 0.000 1.177 91 L HN 0.594 nan 8.230 nan 0.000 0.429 92 Y N 2.578 122.990 120.300 0.186 0.000 2.598 92 Y HA 0.738 5.287 4.550 -0.001 0.000 0.340 92 Y C 0.181 176.422 175.900 0.569 0.000 1.038 92 Y CA -0.646 57.622 58.100 0.281 0.000 1.100 92 Y CB 2.221 40.704 38.460 0.039 0.000 1.281 92 Y HN 0.617 nan 8.280 nan 0.000 0.488 93 S N 0.403 116.559 115.700 0.760 0.000 2.540 93 S HA 0.340 4.809 4.470 -0.001 0.000 0.275 93 S C 0.392 175.084 174.600 0.154 0.000 1.123 93 S CA -0.951 57.531 58.200 0.468 0.000 0.907 93 S CB 1.036 64.453 63.200 0.361 0.000 1.081 93 S HN 0.806 nan 8.310 nan 0.000 0.476 94 R N 1.928 122.141 120.500 -0.478 0.000 2.189 94 R HA 0.055 4.394 4.340 -0.001 0.000 0.218 94 R C 1.307 177.447 176.300 -0.268 0.000 1.074 94 R CA 1.684 57.447 56.100 -0.562 0.000 0.991 94 R CB -0.447 29.409 30.300 -0.741 0.000 0.883 94 R HN 0.548 nan 8.270 nan 0.000 0.457 95 T N -1.409 112.959 114.554 -0.310 0.000 3.254 95 T HA 0.157 4.507 4.350 -0.001 0.000 0.267 95 T C -0.528 174.005 174.700 -0.279 0.000 0.946 95 T CA -0.491 61.408 62.100 -0.336 0.000 0.991 95 T CB -0.049 68.507 68.868 -0.520 0.000 1.205 95 T HN 0.106 nan 8.240 nan 0.000 0.494 96 Y N 2.493 122.696 120.300 -0.161 0.000 2.497 96 Y HA 0.442 4.992 4.550 -0.001 0.000 0.334 96 Y C 1.635 177.526 175.900 -0.015 0.000 1.199 96 Y CA -0.140 57.855 58.100 -0.174 0.000 1.425 96 Y CB 0.442 38.594 38.460 -0.513 0.000 1.291 96 Y HN 0.103 nan 8.280 nan 0.000 0.562 97 R N 0.483 121.112 120.500 0.216 0.000 2.437 97 R HA 0.108 4.448 4.340 -0.001 0.000 0.257 97 R C -0.384 176.057 176.300 0.235 0.000 0.927 97 R CA 0.031 56.246 56.100 0.191 0.000 1.078 97 R CB 0.399 30.787 30.300 0.147 0.000 1.161 97 R HN 0.565 nan 8.270 nan 0.000 0.529 98 H N -0.435 118.730 119.070 0.159 0.000 2.954 98 H HA 0.060 4.616 4.556 -0.001 0.000 0.361 98 H C 0.481 175.942 175.328 0.221 0.000 1.122 98 H CA -0.497 55.640 56.048 0.148 0.000 1.217 98 H CB 2.207 32.020 29.762 0.086 0.000 1.776 98 H HN -0.204 nan 8.280 nan 0.000 0.533 99 V N 3.737 123.787 119.914 0.227 0.000 2.453 99 V HA -0.242 3.877 4.120 -0.001 0.000 0.252 99 V C 1.906 178.256 176.094 0.428 0.000 1.068 99 V CA 2.892 65.420 62.300 0.380 0.000 1.070 99 V CB -0.375 31.498 31.823 0.085 0.000 0.664 99 V HN 0.796 nan 8.190 nan 0.000 0.461 100 S N -1.762 114.246 115.700 0.512 0.000 2.562 100 S HA -0.072 4.398 4.470 -0.001 0.000 0.221 100 S C 1.410 176.050 174.600 0.067 0.000 0.975 100 S CA 0.739 59.042 58.200 0.170 0.000 0.918 100 S CB -0.225 62.986 63.200 0.017 0.000 0.772 100 S HN 0.618 nan 8.310 nan 0.000 0.531 101 D N 1.146 121.586 120.400 0.067 0.000 2.269 101 D HA 0.127 4.766 4.640 -0.001 0.000 0.208 101 D C -0.243 175.714 176.300 -0.571 0.000 0.963 101 D CA 0.195 54.077 54.000 -0.195 0.000 0.864 101 D CB -0.354 40.345 40.800 -0.169 0.000 0.936 101 D HN 0.417 nan 8.370 nan 0.000 0.505 102 F N 2.745 122.417 119.950 -0.462 0.000 2.557 102 F HA 0.105 4.631 4.527 -0.001 0.000 0.384 102 F C -1.294 174.379 175.800 -0.212 0.000 1.057 102 F CA -1.448 56.274 58.000 -0.463 0.000 1.169 102 F CB -0.079 38.923 39.000 0.003 0.000 1.070 102 F HN -0.088 nan 8.300 nan 0.000 0.554 103 P HA 0.236 nan 4.420 nan 0.000 0.274 103 P C -0.761 176.601 177.300 0.102 0.000 1.246 103 P CA -0.534 62.582 63.100 0.027 0.000 0.795 103 P CB 0.860 32.583 31.700 0.039 0.000 1.006 104 A N 0.536 123.404 122.820 0.079 0.000 2.520 104 A HA 0.404 4.723 4.320 -0.001 0.000 0.235 104 A C 1.504 179.141 177.584 0.089 0.000 1.065 104 A CA 0.784 52.871 52.037 0.084 0.000 0.764 104 A CB -1.460 17.574 19.000 0.056 0.000 1.002 104 A HN 0.915 nan 8.150 nan 0.000 0.502 105 G N 0.008 108.860 108.800 0.088 0.000 2.212 105 G HA2 0.102 4.062 3.960 -0.001 0.000 0.266 105 G HA3 0.102 4.062 3.960 -0.001 0.000 0.266 105 G C 0.759 175.721 174.900 0.103 0.000 0.978 105 G CA 0.723 45.871 45.100 0.080 0.000 0.632 105 G HN 2.335 nan 8.290 nan 0.000 0.537 106 A N -0.291 122.620 122.820 0.151 0.000 2.561 106 A HA 0.478 4.797 4.320 -0.001 0.000 0.234 106 A C 0.693 178.369 177.584 0.152 0.000 1.055 106 A CA 0.924 53.090 52.037 0.215 0.000 0.756 106 A CB 0.539 19.780 19.000 0.402 0.000 0.986 106 A HN 1.224 nan 8.150 nan 0.000 0.505 107 V N 4.255 124.260 119.914 0.152 0.000 2.383 107 V HA 0.320 4.439 4.120 -0.001 0.000 0.275 107 V C 0.078 176.227 176.094 0.092 0.000 1.036 107 V CA 0.043 62.397 62.300 0.090 0.000 0.889 107 V CB 0.698 32.563 31.823 0.071 0.000 0.985 107 V HN 0.639 nan 8.190 nan 0.000 0.459 108 I N 4.474 125.054 120.570 0.016 0.000 2.389 108 I HA 0.626 4.795 4.170 -0.001 0.000 0.288 108 I C 0.398 176.514 176.117 -0.002 0.000 0.999 108 I CA -0.522 60.767 61.300 -0.018 0.000 1.129 108 I CB 1.814 39.687 38.000 -0.212 0.000 1.288 108 I HN 0.639 nan 8.210 nan 0.000 0.444 109 A N 8.117 130.966 122.820 0.049 0.000 2.309 109 A HA 0.847 5.166 4.320 -0.001 0.000 0.298 109 A C -0.325 177.285 177.584 0.043 0.000 1.165 109 A CA -0.370 51.697 52.037 0.050 0.000 0.821 109 A CB 0.634 19.682 19.000 0.081 0.000 1.102 109 A HN 0.771 nan 8.150 nan 0.000 0.500 110 I N -1.081 119.508 120.570 0.032 0.000 3.174 110 I HA 0.677 4.847 4.170 -0.001 0.000 0.313 110 I C -3.029 173.118 176.117 0.051 0.000 1.155 110 I CA -3.234 58.087 61.300 0.035 0.000 0.977 110 I CB 2.100 40.107 38.000 0.011 0.000 1.248 110 I HN 0.244 nan 8.210 nan 0.000 0.453 111 P HA 0.085 nan 4.420 nan 0.000 0.269 111 P C -0.439 176.917 177.300 0.094 0.000 1.215 111 P CA 0.038 63.197 63.100 0.098 0.000 0.780 111 P CB 0.343 32.127 31.700 0.139 0.000 0.898 112 N N 0.947 119.707 118.700 0.100 0.000 2.203 112 N HA -0.018 4.721 4.740 -0.001 0.000 0.207 112 N C -0.624 174.961 175.510 0.125 0.000 1.130 112 N CA 0.040 53.145 53.050 0.091 0.000 0.861 112 N CB -0.224 38.299 38.487 0.061 0.000 1.005 112 N HN 0.302 nan 8.380 nan 0.000 0.507 113 D N 0.307 120.818 120.400 0.185 0.000 2.225 113 D HA 0.062 4.702 4.640 -0.001 0.000 0.248 113 D C 0.893 177.308 176.300 0.192 0.000 1.096 113 D CA -0.348 53.784 54.000 0.219 0.000 0.863 113 D CB 1.908 42.931 40.800 0.371 0.000 1.156 113 D HN 0.102 nan 8.370 nan 0.000 0.450 114 S N 2.580 118.366 115.700 0.143 0.000 2.380 114 S HA -0.319 4.150 4.470 -0.001 0.000 0.229 114 S C 1.916 176.683 174.600 0.278 0.000 1.043 114 S CA 1.752 60.054 58.200 0.170 0.000 1.038 114 S CB -0.843 62.431 63.200 0.124 0.000 0.872 114 S HN 0.641 nan 8.310 nan 0.000 0.456 115 S N 2.510 118.407 115.700 0.330 0.000 2.402 115 S HA -0.025 4.444 4.470 -0.001 0.000 0.229 115 S C 1.756 176.555 174.600 0.333 0.000 1.021 115 S CA 0.956 59.447 58.200 0.485 0.000 0.974 115 S CB -0.716 62.843 63.200 0.597 0.000 0.800 115 S HN 0.605 nan 8.310 nan 0.000 0.484 116 N N 1.227 120.093 118.700 0.277 0.000 2.416 116 N HA 0.040 4.780 4.740 -0.001 0.000 0.177 116 N C 1.722 177.290 175.510 0.096 0.000 1.036 116 N CA 0.812 53.959 53.050 0.162 0.000 0.901 116 N CB -0.154 38.454 38.487 0.201 0.000 0.976 116 N HN 0.718 nan 8.380 nan 0.000 0.444 117 E N 1.333 121.611 120.200 0.129 0.000 2.047 117 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 117 E C 1.895 178.534 176.600 0.065 0.000 0.987 117 E CA 0.920 57.374 56.400 0.090 0.000 0.799 117 E CB 0.064 29.825 29.700 0.101 0.000 0.752 117 E HN 0.246 nan 8.360 nan 0.000 0.449 118 A N 1.573 124.451 122.820 0.096 0.000 1.908 118 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 118 A C 2.213 179.809 177.584 0.020 0.000 1.181 118 A CA 1.696 53.776 52.037 0.072 0.000 0.627 118 A CB -0.641 18.427 19.000 0.112 0.000 0.818 118 A HN 0.244 nan 8.150 nan 0.000 0.445 119 R N -0.410 120.069 120.500 -0.034 0.000 2.091 119 R HA -0.143 4.197 4.340 -0.001 0.000 0.238 119 R C 2.272 178.493 176.300 -0.132 0.000 1.136 119 R CA 1.583 57.564 56.100 -0.198 0.000 0.959 119 R CB -0.405 29.566 30.300 -0.548 0.000 0.856 119 R HN 0.451 nan 8.270 nan 0.000 0.437 120 A N 0.865 123.638 122.820 -0.078 0.000 1.930 120 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 120 A C 2.196 179.756 177.584 -0.040 0.000 1.175 120 A CA 0.984 52.989 52.037 -0.053 0.000 0.627 120 A CB -0.419 18.569 19.000 -0.020 0.000 0.815 120 A HN 0.339 nan 8.150 nan 0.000 0.443 121 L N -0.935 120.276 121.223 -0.020 0.000 2.083 121 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 121 L C 2.775 179.644 176.870 -0.003 0.000 1.083 121 L CA 1.177 56.011 54.840 -0.010 0.000 0.752 121 L CB -0.427 41.637 42.059 0.008 0.000 0.899 121 L HN 0.347 nan 8.230 nan 0.000 0.433 122 R N -0.200 120.297 120.500 -0.005 0.000 2.189 122 R HA -0.099 4.240 4.340 -0.001 0.000 0.218 122 R C 2.222 178.522 176.300 -0.001 0.000 1.074 122 R CA 0.860 56.962 56.100 0.003 0.000 0.991 122 R CB -0.274 30.033 30.300 0.012 0.000 0.883 122 R HN 0.383 nan 8.270 nan 0.000 0.457 123 L N 0.930 122.142 121.223 -0.019 0.000 2.027 123 L HA -0.125 4.215 4.340 -0.001 0.000 0.206 123 L C 2.068 178.948 176.870 0.016 0.000 1.074 123 L CA 1.318 56.147 54.840 -0.018 0.000 0.745 123 L CB -0.153 41.877 42.059 -0.048 0.000 0.898 123 L HN 0.126 nan 8.230 nan 0.000 0.433 124 L N -0.120 121.112 121.223 0.014 0.000 2.083 124 L HA -0.224 4.116 4.340 -0.001 0.000 0.209 124 L C 2.586 179.547 176.870 0.151 0.000 1.083 124 L CA 1.577 56.471 54.840 0.089 0.000 0.752 124 L CB -0.616 41.419 42.059 -0.040 0.000 0.899 124 L HN 0.453 nan 8.230 nan 0.000 0.433 125 E N 0.686 120.928 120.200 0.071 0.000 2.051 125 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 125 E C 2.246 178.868 176.600 0.037 0.000 0.991 125 E CA 1.244 57.677 56.400 0.055 0.000 0.799 125 E CB -0.019 29.699 29.700 0.029 0.000 0.748 125 E HN 0.428 nan 8.360 nan 0.000 0.449 126 A N 1.001 123.837 122.820 0.027 0.000 1.978 126 A HA -0.087 4.233 4.320 -0.001 0.000 0.220 126 A C 2.256 179.841 177.584 0.002 0.000 1.170 126 A CA 1.704 53.747 52.037 0.010 0.000 0.636 126 A CB -0.589 18.415 19.000 0.006 0.000 0.810 126 A HN 0.399 nan 8.150 nan 0.000 0.448 127 A N -1.985 120.853 122.820 0.029 0.000 2.238 127 A HA 0.417 4.736 4.320 -0.001 0.000 0.208 127 A C 1.745 179.238 177.584 -0.152 0.000 1.177 127 A CA 1.157 53.186 52.037 -0.013 0.000 0.804 127 A CB -0.901 18.165 19.000 0.109 0.000 0.823 127 A HN 1.890 nan 8.150 nan 0.000 0.482 128 G N -2.166 106.581 108.800 -0.089 0.000 2.141 128 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.242 128 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.242 128 G C 0.497 175.293 174.900 -0.172 0.000 0.982 128 G CA 0.469 45.482 45.100 -0.144 0.000 0.662 128 G HN 0.406 nan 8.290 nan 0.000 0.527 129 F N 0.674 120.591 119.950 -0.055 0.000 2.335 129 F HA 0.396 4.922 4.527 -0.001 0.000 0.296 129 F C 1.785 177.560 175.800 -0.041 0.000 1.091 129 F CA 1.470 59.433 58.000 -0.062 0.000 1.399 129 F CB 0.121 39.060 39.000 -0.101 0.000 1.067 129 F HN 0.496 nan 8.300 nan 0.000 0.520 130 I N -3.504 117.158 120.570 0.153 0.000 3.279 130 I HA 0.502 4.672 4.170 -0.001 0.000 0.315 130 I C -0.915 175.232 176.117 0.049 0.000 1.225 130 I CA -1.338 60.012 61.300 0.084 0.000 0.947 130 I CB 2.437 40.478 38.000 0.069 0.000 1.293 130 I HN -0.319 nan 8.210 nan 0.000 0.468 131 R N 3.134 123.654 120.500 0.033 0.000 2.513 131 R HA 0.590 4.930 4.340 -0.001 0.000 0.301 131 R C -1.379 174.932 176.300 0.019 0.000 0.968 131 R CA -0.791 55.321 56.100 0.021 0.000 0.872 131 R CB 1.689 31.997 30.300 0.014 0.000 1.177 131 R HN 0.662 nan 8.270 nan 0.000 0.444 132 M N 3.530 123.139 119.600 0.016 0.000 2.274 132 M HA 0.301 4.780 4.480 -0.001 0.000 0.344 132 M C 0.478 176.784 176.300 0.009 0.000 1.161 132 M CA -0.441 54.867 55.300 0.014 0.000 1.126 132 M CB 0.986 33.593 32.600 0.013 0.000 1.522 132 M HN 0.575 nan 8.290 nan 0.000 0.461 133 R N 1.257 121.763 120.500 0.009 0.000 2.698 133 R HA 0.205 4.544 4.340 -0.001 0.000 0.266 133 R C 0.838 177.140 176.300 0.002 0.000 1.026 133 R CA 0.671 56.775 56.100 0.006 0.000 1.102 133 R CB 0.539 30.844 30.300 0.008 0.000 0.978 133 R HN 0.840 nan 8.270 nan 0.000 0.436 134 A N 3.527 126.347 122.820 -0.000 0.000 1.877 134 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 134 A C 1.651 179.229 177.584 -0.009 0.000 1.186 134 A CA 1.604 53.638 52.037 -0.005 0.000 0.620 134 A CB -0.684 18.313 19.000 -0.005 0.000 0.822 134 A HN 0.866 nan 8.150 nan 0.000 0.443 135 G N -0.913 107.883 108.800 -0.007 0.000 3.496 135 G HA2 0.330 4.290 3.960 -0.001 0.000 0.273 135 G HA3 0.330 4.290 3.960 -0.001 0.000 0.273 135 G C 0.958 175.850 174.900 -0.013 0.000 1.279 135 G CA 0.630 45.723 45.100 -0.012 0.000 1.041 135 G HN 0.364 nan 8.290 nan 0.000 0.539 136 S N 0.246 115.939 115.700 -0.011 0.000 2.370 136 S HA 0.196 4.666 4.470 -0.001 0.000 0.226 136 S C 1.707 176.291 174.600 -0.027 0.000 1.033 136 S CA 0.997 59.192 58.200 -0.008 0.000 1.011 136 S CB -0.363 62.837 63.200 0.000 0.000 0.852 136 S HN 1.483 nan 8.310 nan 0.000 0.457 137 G N 0.399 109.164 108.800 -0.058 0.000 2.760 137 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.246 137 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.246 137 G C 0.070 174.862 174.900 -0.180 0.000 1.359 137 G CA -0.194 44.832 45.100 -0.124 0.000 0.861 137 G HN 0.327 nan 8.290 nan 0.000 0.541 138 L N -0.817 120.178 121.223 -0.381 0.000 2.275 138 L HA 0.335 4.674 4.340 -0.001 0.000 0.215 138 L C 1.773 178.387 176.870 -0.427 0.000 1.119 138 L CA 1.930 56.477 54.840 -0.490 0.000 0.790 138 L CB -0.364 41.232 42.059 -0.772 0.000 0.919 138 L HN 0.490 nan 8.230 nan 0.000 0.443 139 F N -0.372 119.611 119.950 0.054 0.000 2.772 139 F HA 0.508 5.034 4.527 -0.001 0.000 0.302 139 F C 1.126 176.954 175.800 0.046 0.000 1.136 139 F CA -0.957 57.078 58.000 0.057 0.000 1.322 139 F CB -1.575 37.451 39.000 0.044 0.000 0.967 139 F HN -0.079 nan 8.300 nan 0.000 0.513 140 A N 0.863 123.758 122.820 0.125 0.000 2.520 140 A HA 0.436 4.755 4.320 -0.001 0.000 0.235 140 A C 0.850 178.492 177.584 0.097 0.000 1.065 140 A CA 0.736 52.825 52.037 0.087 0.000 0.764 140 A CB -0.107 18.919 19.000 0.043 0.000 1.002 140 A HN 0.415 nan 8.150 nan 0.000 0.502 141 T N -1.996 112.603 114.554 0.075 0.000 2.724 141 T HA 0.479 4.828 4.350 -0.001 0.000 0.274 141 T C 1.159 175.885 174.700 0.044 0.000 0.984 141 T CA 0.045 62.184 62.100 0.065 0.000 1.024 141 T CB 0.414 69.321 68.868 0.065 0.000 1.320 141 T HN 1.517 nan 8.240 nan 0.000 0.555 142 V N -0.377 119.560 119.914 0.037 0.000 2.568 142 V HA -0.142 3.977 4.120 -0.001 0.000 0.253 142 V C 2.362 178.471 176.094 0.025 0.000 1.072 142 V CA 2.152 64.468 62.300 0.026 0.000 1.084 142 V CB -1.596 30.241 31.823 0.022 0.000 0.676 142 V HN 1.006 nan 8.190 nan 0.000 0.469 143 E N 0.427 120.644 120.200 0.028 0.000 2.338 143 E HA -0.237 4.112 4.350 -0.001 0.000 0.197 143 E C 1.215 177.829 176.600 0.024 0.000 1.007 143 E CA 1.426 57.840 56.400 0.025 0.000 0.849 143 E CB -0.441 29.274 29.700 0.026 0.000 0.774 143 E HN 0.640 nan 8.360 nan 0.000 0.506 144 D N 1.180 121.596 120.400 0.026 0.000 2.340 144 D HA 0.051 4.690 4.640 -0.001 0.000 0.220 144 D C -0.076 176.235 176.300 0.020 0.000 1.039 144 D CA 0.114 54.128 54.000 0.023 0.000 0.866 144 D CB 0.659 41.475 40.800 0.027 0.000 0.913 144 D HN 0.028 nan 8.370 nan 0.000 0.523 145 V N 2.060 121.986 119.914 0.020 0.000 2.439 145 V HA -0.035 4.085 4.120 -0.001 0.000 0.271 145 V C 1.545 177.649 176.094 0.017 0.000 1.040 145 V CA 0.320 62.632 62.300 0.019 0.000 1.002 145 V CB 1.458 33.292 31.823 0.019 0.000 1.000 145 V HN 0.087 nan 8.190 nan 0.000 0.477 146 Q N 3.982 123.792 119.800 0.016 0.000 2.302 146 Q HA 0.083 4.422 4.340 -0.001 0.000 0.202 146 Q C 0.725 176.734 176.000 0.015 0.000 0.936 146 Q CA 0.740 56.551 55.803 0.014 0.000 0.886 146 Q CB 0.516 29.260 28.738 0.011 0.000 0.986 146 Q HN 0.813 nan 8.270 nan 0.000 0.487 147 Q N -0.046 119.764 119.800 0.018 0.000 2.340 147 Q HA 0.243 4.583 4.340 -0.001 0.000 0.276 147 Q C -1.790 174.227 176.000 0.028 0.000 1.048 147 Q CA -0.578 55.237 55.803 0.020 0.000 0.832 147 Q CB 1.620 30.367 28.738 0.016 0.000 1.373 147 Q HN 0.032 nan 8.270 nan 0.000 0.409 148 N N 3.543 122.261 118.700 0.031 0.000 2.800 148 N HA 0.158 4.898 4.740 -0.001 0.000 0.240 148 N C 0.339 175.877 175.510 0.047 0.000 1.096 148 N CA 0.079 53.155 53.050 0.044 0.000 0.877 148 N CB 1.326 39.837 38.487 0.040 0.000 1.138 148 N HN 0.480 nan 8.380 nan 0.000 0.509 149 V N 2.618 122.561 119.914 0.048 0.000 2.343 149 V HA -0.119 4.000 4.120 -0.001 0.000 0.247 149 V C 1.947 178.061 176.094 0.035 0.000 1.051 149 V CA 1.491 63.809 62.300 0.029 0.000 1.036 149 V CB -0.116 31.710 31.823 0.005 0.000 0.654 149 V HN 0.543 nan 8.190 nan 0.000 0.451 150 R N 0.093 120.643 120.500 0.082 0.000 2.359 150 R HA 0.182 4.522 4.340 -0.001 0.000 0.231 150 R C 0.070 176.447 176.300 0.128 0.000 0.913 150 R CA -0.176 55.989 56.100 0.108 0.000 1.075 150 R CB -0.420 30.002 30.300 0.204 0.000 1.087 150 R HN 0.566 nan 8.270 nan 0.000 0.515 151 N N 0.883 119.640 118.700 0.095 0.000 2.671 151 N HA -0.155 4.585 4.740 -0.001 0.000 0.261 151 N C -0.843 174.718 175.510 0.085 0.000 1.053 151 N CA 0.627 53.722 53.050 0.075 0.000 0.732 151 N CB -0.959 37.565 38.487 0.061 0.000 0.887 151 N HN -0.029 nan 8.380 nan 0.000 0.546 152 V N 0.689 120.649 119.914 0.077 0.000 2.667 152 V HA 0.453 4.572 4.120 -0.001 0.000 0.308 152 V C 0.597 176.701 176.094 0.017 0.000 1.048 152 V CA -0.818 61.507 62.300 0.042 0.000 0.928 152 V CB 2.462 34.267 31.823 -0.029 0.000 1.004 152 V HN 0.064 nan 8.190 nan 0.000 0.444 153 V N 5.717 125.640 119.914 0.015 0.000 2.370 153 V HA 0.401 4.521 4.120 -0.001 0.000 0.279 153 V C -0.159 175.931 176.094 -0.007 0.000 1.029 153 V CA -0.396 61.912 62.300 0.013 0.000 0.870 153 V CB 1.283 33.123 31.823 0.028 0.000 0.984 153 V HN 0.565 nan 8.190 nan 0.000 0.451 154 L N 5.953 127.169 121.223 -0.011 0.000 2.257 154 L HA 0.497 4.837 4.340 -0.001 0.000 0.290 154 L C 0.073 176.943 176.870 0.000 0.000 1.044 154 L CA -0.208 54.620 54.840 -0.020 0.000 0.810 154 L CB 0.936 42.981 42.059 -0.023 0.000 1.193 154 L HN 0.605 nan 8.230 nan 0.000 0.425 155 Q N 3.450 123.253 119.800 0.006 0.000 2.325 155 Q HA 0.339 4.679 4.340 -0.001 0.000 0.262 155 Q C -0.900 175.112 176.000 0.020 0.000 0.968 155 Q CA -0.583 55.230 55.803 0.016 0.000 0.877 155 Q CB 2.396 31.148 28.738 0.022 0.000 1.253 155 Q HN 0.530 nan 8.270 nan 0.000 0.448 156 E N 1.704 121.918 120.200 0.022 0.000 2.289 156 E HA 0.346 4.696 4.350 -0.001 0.000 0.278 156 E C -0.799 175.816 176.600 0.025 0.000 1.032 156 E CA -0.210 56.207 56.400 0.029 0.000 0.854 156 E CB 1.248 30.968 29.700 0.033 0.000 1.046 156 E HN 0.203 nan 8.360 nan 0.000 0.409 157 V N 2.878 122.808 119.914 0.026 0.000 2.971 157 V HA 0.103 4.222 4.120 -0.001 0.000 0.309 157 V C -0.300 175.794 176.094 0.000 0.000 1.130 157 V CA -1.032 61.274 62.300 0.010 0.000 0.964 157 V CB 2.156 33.984 31.823 0.009 0.000 1.029 157 V HN 0.659 nan 8.190 nan 0.000 0.427 158 E N 1.541 121.724 120.200 -0.028 0.000 2.465 158 E HA 0.034 4.384 4.350 -0.001 0.000 0.260 158 E C 0.787 177.324 176.600 -0.104 0.000 0.980 158 E CA 0.125 56.489 56.400 -0.060 0.000 0.927 158 E CB 0.698 30.338 29.700 -0.101 0.000 0.934 158 E HN 0.689 nan 8.360 nan 0.000 0.459 159 S N 3.019 118.675 115.700 -0.074 0.000 2.372 159 S HA -0.294 4.175 4.470 -0.001 0.000 0.227 159 S C 1.879 176.205 174.600 -0.457 0.000 1.044 159 S CA 1.550 59.705 58.200 -0.076 0.000 1.050 159 S CB -0.140 63.179 63.200 0.198 0.000 0.901 159 S HN 0.724 nan 8.310 nan 0.000 0.447 160 A N 0.627 123.009 122.820 -0.730 0.000 2.070 160 A HA 0.049 4.369 4.320 -0.001 0.000 0.220 160 A C 1.811 179.032 177.584 -0.605 0.000 1.159 160 A CA 0.985 52.310 52.037 -1.185 0.000 0.656 160 A CB -0.504 18.080 19.000 -0.694 0.000 0.800 160 A HN 0.515 nan 8.150 nan 0.000 0.453 161 L N -1.114 119.904 121.223 -0.342 0.000 2.607 161 L HA 0.100 4.439 4.340 -0.001 0.000 0.228 161 L C 1.858 178.657 176.870 -0.120 0.000 1.123 161 L CA -0.325 54.402 54.840 -0.188 0.000 0.890 161 L CB -0.131 41.856 42.059 -0.120 0.000 1.103 161 L HN 0.216 nan 8.230 nan 0.000 0.468 162 L N 1.294 122.436 121.223 -0.134 0.000 2.046 162 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 162 L C -0.273 176.595 176.870 -0.002 0.000 1.077 162 L CA 2.160 56.979 54.840 -0.036 0.000 0.747 162 L CB -1.409 40.640 42.059 -0.016 0.000 0.896 162 L HN 0.111 nan 8.230 nan 0.000 0.432 163 P HA -0.115 nan 4.420 nan 0.000 0.221 163 P C 1.636 178.962 177.300 0.044 0.000 1.150 163 P CA 1.111 64.180 63.100 -0.053 0.000 0.800 163 P CB 0.016 31.659 31.700 -0.095 0.000 0.787 164 R N 0.053 120.554 120.500 0.002 0.000 2.148 164 R HA -0.046 4.294 4.340 -0.001 0.000 0.223 164 R C 1.586 177.915 176.300 0.049 0.000 1.088 164 R CA 1.195 57.305 56.100 0.017 0.000 0.985 164 R CB -0.340 29.946 30.300 -0.023 0.000 0.880 164 R HN 0.141 nan 8.270 nan 0.000 0.451 165 V N -2.327 117.627 119.914 0.066 0.000 3.647 165 V HA 0.068 4.187 4.120 -0.001 0.000 0.279 165 V C 1.528 177.695 176.094 0.121 0.000 1.314 165 V CA 0.151 62.492 62.300 0.068 0.000 1.125 165 V CB -0.476 31.377 31.823 0.050 0.000 0.907 165 V HN 0.104 nan 8.190 nan 0.000 0.434 166 F N 2.814 122.762 119.950 -0.004 0.000 2.120 166 F HA -0.150 4.376 4.527 -0.001 0.000 0.300 166 F C 1.864 177.671 175.800 0.012 0.000 1.095 166 F CA 2.161 60.169 58.000 0.013 0.000 1.249 166 F CB -0.287 38.714 39.000 0.003 0.000 0.995 166 F HN 0.252 nan 8.300 nan 0.000 0.480 167 D N -0.462 119.889 120.400 -0.082 0.000 2.363 167 D HA -0.064 4.576 4.640 -0.001 0.000 0.226 167 D C 1.319 177.531 176.300 -0.147 0.000 1.020 167 D CA 0.563 54.445 54.000 -0.196 0.000 0.892 167 D CB 0.061 40.815 40.800 -0.077 0.000 0.900 167 D HN 0.448 nan 8.370 nan 0.000 0.531 168 Q N -0.469 119.276 119.800 -0.092 0.000 2.189 168 Q HA 0.122 4.462 4.340 -0.001 0.000 0.223 168 Q C 0.270 176.243 176.000 -0.045 0.000 0.828 168 Q CA -0.078 55.690 55.803 -0.059 0.000 0.967 168 Q CB 1.578 30.302 28.738 -0.023 0.000 1.139 168 Q HN 0.123 nan 8.270 nan 0.000 0.497 169 V N -4.010 115.870 119.914 -0.057 0.000 3.126 169 V HA 0.475 4.595 4.120 -0.001 0.000 0.314 169 V C 0.259 176.343 176.094 -0.018 0.000 1.138 169 V CA -0.840 61.459 62.300 -0.001 0.000 1.034 169 V CB 1.937 33.795 31.823 0.059 0.000 1.075 169 V HN -0.146 nan 8.190 nan 0.000 0.442 170 D N 1.155 121.612 120.400 0.095 0.000 2.183 170 D HA 0.242 4.881 4.640 -0.001 0.000 0.203 170 D C 0.753 177.255 176.300 0.338 0.000 0.969 170 D CA 2.024 56.133 54.000 0.182 0.000 0.842 170 D CB 0.546 41.576 40.800 0.383 0.000 0.957 170 D HN 0.967 nan 8.370 nan 0.000 0.484 171 G N -0.892 108.143 108.800 0.391 0.000 2.649 171 G HA2 0.607 4.566 3.960 -0.001 0.000 0.290 171 G HA3 0.607 4.566 3.960 -0.001 0.000 0.290 171 G C -1.900 173.205 174.900 0.340 0.000 1.426 171 G CA -0.074 45.312 45.100 0.478 0.000 0.794 171 G HN 0.200 nan 8.290 nan 0.000 0.483 172 A N -0.665 122.394 122.820 0.399 0.000 2.566 172 A HA 0.676 4.995 4.320 -0.001 0.000 0.297 172 A C -1.271 176.449 177.584 0.228 0.000 1.059 172 A CA -0.461 51.747 52.037 0.285 0.000 0.691 172 A CB 1.806 21.029 19.000 0.372 0.000 1.282 172 A HN 1.427 nan 8.150 nan 0.000 0.401 173 V N 3.411 123.396 119.914 0.119 0.000 2.348 173 V HA 0.372 4.491 4.120 -0.001 0.000 0.270 173 V C -0.280 175.897 176.094 0.138 0.000 1.037 173 V CA 0.149 62.501 62.300 0.086 0.000 0.872 173 V CB 0.329 32.156 31.823 0.006 0.000 1.002 173 V HN 0.623 nan 8.190 nan 0.000 0.464 174 I N 4.514 125.226 120.570 0.235 0.000 2.406 174 I HA 0.392 4.561 4.170 -0.001 0.000 0.290 174 I C 0.110 176.355 176.117 0.213 0.000 0.999 174 I CA -0.753 60.666 61.300 0.200 0.000 1.124 174 I CB 1.817 39.865 38.000 0.079 0.000 1.289 174 I HN 0.512 nan 8.210 nan 0.000 0.441 175 N N 3.507 122.324 118.700 0.195 0.000 2.345 175 N HA 0.014 4.753 4.740 -0.001 0.000 0.243 175 N C 1.357 176.939 175.510 0.121 0.000 1.246 175 N CA 0.617 53.763 53.050 0.160 0.000 0.863 175 N CB 0.651 39.249 38.487 0.185 0.000 1.096 175 N HN 0.836 nan 8.380 nan 0.000 0.446 176 G N 1.689 110.537 108.800 0.079 0.000 2.469 176 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.219 176 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.219 176 G C 1.351 176.238 174.900 -0.022 0.000 1.150 176 G CA 0.987 46.111 45.100 0.039 0.000 0.763 176 G HN 0.795 nan 8.290 nan 0.000 0.561 177 N N 0.195 118.858 118.700 -0.063 0.000 2.069 177 N HA -0.188 4.551 4.740 -0.001 0.000 0.191 177 N C 1.879 177.301 175.510 -0.147 0.000 1.031 177 N CA 1.665 54.630 53.050 -0.141 0.000 0.852 177 N CB -0.769 37.573 38.487 -0.241 0.000 1.018 177 N HN 0.381 nan 8.380 nan 0.000 0.423 178 Y N 1.213 121.515 120.300 0.003 0.000 2.314 178 Y HA 0.210 4.760 4.550 -0.001 0.000 0.293 178 Y C 2.855 178.694 175.900 -0.102 0.000 1.129 178 Y CA 0.526 58.605 58.100 -0.036 0.000 1.201 178 Y CB -0.732 37.710 38.460 -0.030 0.000 0.999 178 Y HN 0.230 nan 8.280 nan 0.000 0.541 179 A N 0.278 123.101 122.820 0.006 0.000 1.873 179 A HA -0.142 4.178 4.320 -0.001 0.000 0.215 179 A C 2.246 179.739 177.584 -0.153 0.000 1.186 179 A CA 1.664 53.571 52.037 -0.217 0.000 0.616 179 A CB -1.053 17.774 19.000 -0.289 0.000 0.823 179 A HN 0.410 nan 8.150 nan 0.000 0.442 180 I N -0.688 119.844 120.570 -0.063 0.000 2.208 180 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 180 I C 2.625 178.750 176.117 0.013 0.000 1.097 180 I CA 1.603 62.897 61.300 -0.009 0.000 1.363 180 I CB -0.280 37.726 38.000 0.010 0.000 1.051 180 I HN 0.331 nan 8.210 nan 0.000 0.413 181 M N -0.071 119.542 119.600 0.021 0.000 2.358 181 M HA -0.120 4.359 4.480 -0.001 0.000 0.264 181 M C 1.848 178.158 176.300 0.017 0.000 1.064 181 M CA 1.453 56.778 55.300 0.042 0.000 1.093 181 M CB -0.220 32.430 32.600 0.083 0.000 1.401 181 M HN 0.267 nan 8.290 nan 0.000 0.440 182 A N -0.515 122.289 122.820 -0.027 0.000 2.423 182 A HA 0.499 4.818 4.320 -0.001 0.000 0.246 182 A C 1.426 178.965 177.584 -0.075 0.000 1.278 182 A CA 0.423 52.425 52.037 -0.058 0.000 0.903 182 A CB -0.576 18.355 19.000 -0.114 0.000 0.997 182 A HN 0.596 nan 8.150 nan 0.000 0.510 183 G N -0.780 107.988 108.800 -0.054 0.000 2.143 183 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.248 183 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.248 183 G C -0.079 174.779 174.900 -0.070 0.000 0.991 183 G CA 0.416 45.494 45.100 -0.037 0.000 0.689 183 G HN 0.484 nan 8.290 nan 0.000 0.522 184 L N 0.893 122.017 121.223 -0.165 0.000 2.307 184 L HA 0.713 5.052 4.340 -0.001 0.000 0.284 184 L C 0.489 177.301 176.870 -0.097 0.000 1.023 184 L CA -0.635 54.057 54.840 -0.246 0.000 0.810 184 L CB 2.098 43.695 42.059 -0.771 0.000 1.231 184 L HN 0.194 nan 8.230 nan 0.000 0.423 185 S N 1.532 117.283 115.700 0.085 0.000 2.454 185 S HA 0.539 5.008 4.470 -0.001 0.000 0.306 185 S C 0.865 175.648 174.600 0.306 0.000 1.100 185 S CA -0.124 58.173 58.200 0.161 0.000 1.087 185 S CB 1.823 65.096 63.200 0.121 0.000 1.019 185 S HN 0.711 nan 8.310 nan 0.000 0.480 186 A N 5.075 128.054 122.820 0.266 0.000 1.972 186 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 186 A C 2.139 179.764 177.584 0.068 0.000 1.169 186 A CA 1.450 53.584 52.037 0.161 0.000 0.635 186 A CB -0.443 18.606 19.000 0.081 0.000 0.810 186 A HN 0.897 nan 8.150 nan 0.000 0.446 187 R N -0.930 119.619 120.500 0.081 0.000 2.066 187 R HA 0.017 4.356 4.340 -0.001 0.000 0.224 187 R C 2.462 178.800 176.300 0.064 0.000 1.122 187 R CA 1.065 57.197 56.100 0.053 0.000 0.974 187 R CB -0.242 30.087 30.300 0.049 0.000 0.871 187 R HN 0.507 nan 8.270 nan 0.000 0.435 188 R N -0.085 120.469 120.500 0.089 0.000 2.093 188 R HA -0.067 4.273 4.340 -0.001 0.000 0.224 188 R C 0.597 176.965 176.300 0.113 0.000 1.101 188 R CA 1.831 57.984 56.100 0.089 0.000 0.979 188 R CB 0.184 30.534 30.300 0.084 0.000 0.877 188 R HN 0.272 nan 8.270 nan 0.000 0.441 189 D N -0.753 119.751 120.400 0.172 0.000 2.423 189 D HA 0.073 4.713 4.640 -0.001 0.000 0.212 189 D C 0.542 176.970 176.300 0.214 0.000 1.060 189 D CA 0.321 54.463 54.000 0.237 0.000 0.872 189 D CB 0.299 41.290 40.800 0.318 0.000 1.012 189 D HN 0.260 nan 8.370 nan 0.000 0.503 190 G N 0.859 109.694 108.800 0.059 0.000 2.491 190 G HA2 0.271 4.230 3.960 -0.001 0.000 0.238 190 G HA3 0.271 4.230 3.960 -0.001 0.000 0.238 190 G C 0.856 175.706 174.900 -0.082 0.000 1.277 190 G CA -0.313 44.647 45.100 -0.232 0.000 0.851 190 G HN 0.105 nan 8.290 nan 0.000 0.573 191 L N 0.670 121.844 121.223 -0.081 0.000 2.609 191 L HA 0.437 4.776 4.340 -0.001 0.000 0.230 191 L C 1.139 177.981 176.870 -0.046 0.000 1.087 191 L CA 0.520 55.357 54.840 -0.004 0.000 0.874 191 L CB 0.037 42.183 42.059 0.145 0.000 1.114 191 L HN 0.646 nan 8.230 nan 0.000 0.488 192 A N -0.177 122.596 122.820 -0.079 0.000 2.577 192 A HA 0.675 4.995 4.320 -0.001 0.000 0.297 192 A C -1.284 176.240 177.584 -0.100 0.000 1.060 192 A CA -0.363 51.636 52.037 -0.063 0.000 0.697 192 A CB 1.666 20.665 19.000 -0.002 0.000 1.281 192 A HN -0.196 nan 8.150 nan 0.000 0.402 193 V N 1.697 121.568 119.914 -0.071 0.000 2.864 193 V HA 0.474 4.593 4.120 -0.001 0.000 0.314 193 V C 0.298 176.365 176.094 -0.046 0.000 1.073 193 V CA -0.623 61.634 62.300 -0.071 0.000 0.956 193 V CB 1.963 33.753 31.823 -0.054 0.000 1.023 193 V HN 1.109 nan 8.190 nan 0.000 0.435 194 E N 4.997 125.168 120.200 -0.047 0.000 2.418 194 E HA 0.099 4.449 4.350 -0.001 0.000 0.261 194 E C -1.806 174.788 176.600 -0.010 0.000 1.070 194 E CA -0.971 55.407 56.400 -0.036 0.000 0.931 194 E CB 0.459 30.123 29.700 -0.059 0.000 0.954 194 E HN 0.462 nan 8.360 nan 0.000 0.439 195 P HA -0.064 nan 4.420 nan 0.000 0.225 195 P C -0.195 177.121 177.300 0.026 0.000 1.156 195 P CA 1.012 64.120 63.100 0.012 0.000 0.787 195 P CB 0.239 31.947 31.700 0.012 0.000 0.802 196 D N -0.878 119.556 120.400 0.056 0.000 2.735 196 D HA 0.386 5.025 4.640 -0.001 0.000 0.291 196 D C 1.037 177.411 176.300 0.123 0.000 1.205 196 D CA -0.489 53.552 54.000 0.069 0.000 0.777 196 D CB 0.265 41.098 40.800 0.055 0.000 1.234 196 D HN -0.153 nan 8.370 nan 0.000 0.520 197 A N 0.757 123.630 122.820 0.088 0.000 1.972 197 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 197 A C 2.162 179.801 177.584 0.091 0.000 1.169 197 A CA 1.935 54.035 52.037 0.106 0.000 0.635 197 A CB -0.371 18.663 19.000 0.055 0.000 0.810 197 A HN 0.486 nan 8.150 nan 0.000 0.446 198 S N 0.104 115.828 115.700 0.041 0.000 2.419 198 S HA 0.046 4.515 4.470 -0.001 0.000 0.233 198 S C 1.968 176.542 174.600 -0.044 0.000 1.016 198 S CA 1.223 59.427 58.200 0.006 0.000 0.974 198 S CB -0.566 62.632 63.200 -0.005 0.000 0.786 198 S HN 0.915 nan 8.310 nan 0.000 0.492 199 A N 0.094 122.860 122.820 -0.089 0.000 2.067 199 A HA 0.128 4.448 4.320 -0.001 0.000 0.219 199 A C 1.225 178.514 177.584 -0.490 0.000 1.158 199 A CA 0.765 52.628 52.037 -0.289 0.000 0.661 199 A CB -0.731 18.036 19.000 -0.389 0.000 0.801 199 A HN 0.686 nan 8.150 nan 0.000 0.452 200 Y N -0.092 120.122 120.300 -0.144 0.000 2.683 200 Y HA 0.530 5.079 4.550 -0.001 0.000 0.297 200 Y C 1.179 177.033 175.900 -0.076 0.000 1.147 200 Y CA -0.607 57.358 58.100 -0.226 0.000 1.274 200 Y CB -0.494 37.767 38.460 -0.331 0.000 1.143 200 Y HN 0.301 nan 8.280 nan 0.000 0.527 201 A N 0.854 123.678 122.820 0.006 0.000 2.540 201 A HA 0.013 4.332 4.320 -0.001 0.000 0.239 201 A C 0.362 177.929 177.584 -0.029 0.000 1.061 201 A CA -0.122 51.902 52.037 -0.022 0.000 0.758 201 A CB -0.017 18.965 19.000 -0.030 0.000 0.991 201 A HN 0.566 nan 8.150 nan 0.000 0.502 202 N N 0.084 118.680 118.700 -0.172 0.000 2.514 202 N HA 0.429 5.168 4.740 -0.001 0.000 0.277 202 N C -0.326 175.184 175.510 -0.000 0.000 1.126 202 N CA -0.184 52.760 53.050 -0.177 0.000 0.978 202 N CB 1.326 39.517 38.487 -0.493 0.000 1.106 202 N HN 0.580 nan 8.380 nan 0.000 0.461 203 V N -0.243 119.715 119.914 0.073 0.000 3.074 203 V HA 0.527 4.647 4.120 -0.001 0.000 0.314 203 V C -0.432 175.781 176.094 0.199 0.000 1.117 203 V CA -1.157 61.208 62.300 0.108 0.000 1.014 203 V CB 1.787 33.624 31.823 0.024 0.000 1.057 203 V HN 0.382 nan 8.190 nan 0.000 0.438 204 L N 2.671 123.937 121.223 0.072 0.000 2.290 204 L HA 0.719 5.059 4.340 -0.001 0.000 0.284 204 L C -0.355 176.535 176.870 0.034 0.000 1.078 204 L CA 0.265 55.123 54.840 0.030 0.000 0.815 204 L CB 1.118 43.108 42.059 -0.115 0.000 1.162 204 L HN 0.642 nan 8.230 nan 0.000 0.435 205 V N 5.900 125.845 119.914 0.053 0.000 2.680 205 V HA 0.766 4.885 4.120 -0.001 0.000 0.309 205 V C -0.281 175.826 176.094 0.021 0.000 1.052 205 V CA -0.250 62.064 62.300 0.024 0.000 0.908 205 V CB 2.004 33.829 31.823 0.003 0.000 1.001 205 V HN 0.752 nan 8.190 nan 0.000 0.431 206 V N 1.311 121.233 119.914 0.015 0.000 3.167 206 V HA 0.668 4.788 4.120 -0.001 0.000 0.310 206 V C -0.460 175.647 176.094 0.021 0.000 1.207 206 V CA -1.203 61.106 62.300 0.015 0.000 1.059 206 V CB 1.977 33.808 31.823 0.014 0.000 1.079 206 V HN 0.797 nan 8.190 nan 0.000 0.446 207 K N 1.255 121.670 120.400 0.024 0.000 2.270 207 K HA 0.326 4.646 4.320 -0.001 0.000 0.276 207 K C 0.237 176.857 176.600 0.032 0.000 1.023 207 K CA -0.528 55.781 56.287 0.036 0.000 0.955 207 K CB 0.791 33.313 32.500 0.037 0.000 0.975 207 K HN 0.852 nan 8.250 nan 0.000 0.471 208 R N 1.838 122.360 120.500 0.038 0.000 2.538 208 R HA -0.027 4.312 4.340 -0.001 0.000 0.282 208 R C 0.534 176.849 176.300 0.025 0.000 1.009 208 R CA 1.635 57.753 56.100 0.030 0.000 1.063 208 R CB -0.047 30.272 30.300 0.033 0.000 0.945 208 R HN 0.987 nan 8.270 nan 0.000 0.414 209 G N 3.278 112.090 108.800 0.020 0.000 2.253 209 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.209 209 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.209 209 G C 0.299 175.208 174.900 0.015 0.000 0.997 209 G CA -0.019 45.091 45.100 0.017 0.000 0.640 209 G HN 0.637 nan 8.290 nan 0.000 0.496 210 N N 0.612 119.322 118.700 0.016 0.000 2.187 210 N HA 0.226 4.965 4.740 -0.001 0.000 0.212 210 N C 1.504 177.020 175.510 0.010 0.000 1.152 210 N CA 0.750 53.809 53.050 0.013 0.000 0.872 210 N CB 0.384 38.880 38.487 0.015 0.000 1.025 210 N HN 0.520 nan 8.380 nan 0.000 0.514 211 E N 1.195 121.401 120.200 0.009 0.000 2.130 211 E HA -0.093 4.256 4.350 -0.001 0.000 0.196 211 E C 1.622 178.223 176.600 0.002 0.000 0.998 211 E CA 1.443 57.845 56.400 0.005 0.000 0.806 211 E CB -0.116 29.587 29.700 0.005 0.000 0.738 211 E HN 0.307 nan 8.360 nan 0.000 0.459 212 A N 0.988 123.810 122.820 0.003 0.000 2.218 212 A HA -0.054 4.265 4.320 -0.001 0.000 0.209 212 A C 0.786 178.372 177.584 0.003 0.000 1.168 212 A CA -0.070 51.968 52.037 0.002 0.000 0.804 212 A CB -0.174 18.828 19.000 0.003 0.000 0.834 212 A HN 0.151 nan 8.150 nan 0.000 0.482 213 D N 0.613 121.015 120.400 0.004 0.000 2.648 213 D HA 0.082 4.722 4.640 -0.001 0.000 0.229 213 D C 1.313 177.615 176.300 0.003 0.000 1.119 213 D CA 0.638 54.642 54.000 0.006 0.000 0.850 213 D CB 0.856 41.661 40.800 0.008 0.000 1.169 213 D HN 0.193 nan 8.370 nan 0.000 0.489 214 A N 5.248 128.071 122.820 0.005 0.000 2.015 214 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 214 A C 2.145 179.730 177.584 0.003 0.000 1.163 214 A CA 1.138 53.177 52.037 0.004 0.000 0.646 214 A CB -0.027 18.977 19.000 0.007 0.000 0.806 214 A HN 0.611 nan 8.150 nan 0.000 0.448 215 R N -0.812 119.691 120.500 0.005 0.000 2.090 215 R HA 0.013 4.352 4.340 -0.001 0.000 0.228 215 R C 1.979 178.277 176.300 -0.003 0.000 1.110 215 R CA 1.267 57.369 56.100 0.004 0.000 0.973 215 R CB -0.751 29.555 30.300 0.010 0.000 0.869 215 R HN 0.339 nan 8.270 nan 0.000 0.440 216 V N 0.869 120.782 119.914 -0.003 0.000 2.261 216 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 216 V C 2.209 178.291 176.094 -0.020 0.000 1.047 216 V CA 1.680 63.974 62.300 -0.010 0.000 1.015 216 V CB -0.455 31.365 31.823 -0.005 0.000 0.642 216 V HN 0.314 nan 8.190 nan 0.000 0.446 217 Q N -0.206 119.585 119.800 -0.014 0.000 2.181 217 Q HA -0.172 4.168 4.340 -0.001 0.000 0.205 217 Q C 2.373 178.359 176.000 -0.022 0.000 0.980 217 Q CA 1.933 57.726 55.803 -0.018 0.000 0.862 217 Q CB -0.660 28.072 28.738 -0.011 0.000 0.905 217 Q HN 0.679 nan 8.270 nan 0.000 0.429 218 A N 0.023 122.832 122.820 -0.019 0.000 1.968 218 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 218 A C 2.416 179.980 177.584 -0.033 0.000 1.169 218 A CA 1.119 53.143 52.037 -0.021 0.000 0.638 218 A CB -0.394 18.597 19.000 -0.014 0.000 0.812 218 A HN 0.202 nan 8.150 nan 0.000 0.446 219 V N -0.237 119.655 119.914 -0.038 0.000 2.358 219 V HA -0.202 3.918 4.120 -0.001 0.000 0.246 219 V C 2.474 178.517 176.094 -0.085 0.000 1.047 219 V CA 1.831 64.097 62.300 -0.057 0.000 1.035 219 V CB -0.695 31.097 31.823 -0.053 0.000 0.658 219 V HN 0.611 nan 8.190 nan 0.000 0.452 220 L N 0.361 121.537 121.223 -0.078 0.000 2.042 220 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 220 L C 2.568 179.396 176.870 -0.069 0.000 1.076 220 L CA 1.968 56.755 54.840 -0.090 0.000 0.749 220 L CB -0.650 41.371 42.059 -0.064 0.000 0.893 220 L HN 0.167 nan 8.230 nan 0.000 0.432 221 R N -0.593 119.878 120.500 -0.047 0.000 2.096 221 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 221 R C 2.204 178.482 176.300 -0.035 0.000 1.127 221 R CA 1.216 57.295 56.100 -0.034 0.000 0.968 221 R CB -0.586 29.700 30.300 -0.025 0.000 0.861 221 R HN 0.556 nan 8.270 nan 0.000 0.440 222 A N 0.934 123.728 122.820 -0.044 0.000 1.929 222 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 222 A C 2.105 179.661 177.584 -0.047 0.000 1.176 222 A CA 0.872 52.884 52.037 -0.041 0.000 0.628 222 A CB -0.302 18.671 19.000 -0.045 0.000 0.816 222 A HN 0.165 nan 8.150 nan 0.000 0.444 223 L N -1.067 120.108 121.223 -0.080 0.000 2.217 223 L HA -0.144 4.195 4.340 -0.001 0.000 0.211 223 L C 1.614 178.461 176.870 -0.038 0.000 1.107 223 L CA 0.639 55.422 54.840 -0.096 0.000 0.783 223 L CB -0.226 41.688 42.059 -0.242 0.000 0.919 223 L HN 0.441 nan 8.230 nan 0.000 0.442 224 C N -0.055 119.225 119.300 -0.034 0.000 2.754 224 C HA 0.309 4.768 4.460 -0.001 0.000 0.276 224 C C 1.486 176.479 174.990 0.005 0.000 1.264 224 C CA -0.836 58.179 59.018 -0.005 0.000 1.700 224 C CB -1.390 26.342 27.740 -0.013 0.000 1.885 224 C HN 0.426 nan 8.230 nan 0.000 0.607 225 G N -0.036 108.765 108.800 0.002 0.000 2.580 225 G HA2 0.434 4.394 3.960 -0.001 0.000 0.278 225 G HA3 0.434 4.394 3.960 -0.001 0.000 0.278 225 G C 1.107 176.018 174.900 0.019 0.000 1.212 225 G CA 0.367 45.471 45.100 0.006 0.000 0.939 225 G HN 0.339 nan 8.290 nan 0.000 0.513 226 G N -0.579 108.231 108.800 0.017 0.000 2.469 226 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.220 226 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.220 226 G C 1.708 176.629 174.900 0.034 0.000 1.136 226 G CA 1.093 46.207 45.100 0.023 0.000 0.759 226 G HN 0.602 nan 8.290 nan 0.000 0.562 227 R N -0.319 120.198 120.500 0.029 0.000 2.092 227 R HA 0.026 4.365 4.340 -0.001 0.000 0.231 227 R C 2.548 178.894 176.300 0.075 0.000 1.119 227 R CA 1.225 57.348 56.100 0.039 0.000 0.970 227 R CB -0.286 30.022 30.300 0.013 0.000 0.864 227 R HN 0.268 nan 8.270 nan 0.000 0.440 228 V N 1.024 120.978 119.914 0.067 0.000 2.323 228 V HA -0.170 3.950 4.120 -0.001 0.000 0.244 228 V C 2.390 178.575 176.094 0.152 0.000 1.041 228 V CA 1.657 64.027 62.300 0.116 0.000 1.025 228 V CB -0.424 31.444 31.823 0.076 0.000 0.656 228 V HN 0.374 nan 8.190 nan 0.000 0.451 229 R N -0.419 120.139 120.500 0.096 0.000 2.105 229 R HA -0.169 4.170 4.340 -0.001 0.000 0.239 229 R C 2.322 178.668 176.300 0.077 0.000 1.135 229 R CA 1.987 58.135 56.100 0.080 0.000 0.967 229 R CB -0.761 29.572 30.300 0.053 0.000 0.861 229 R HN 0.482 nan 8.270 nan 0.000 0.442 230 T N 0.364 114.967 114.554 0.081 0.000 2.737 230 T HA -0.186 4.163 4.350 -0.001 0.000 0.265 230 T C 1.469 176.220 174.700 0.084 0.000 1.038 230 T CA 1.349 63.490 62.100 0.067 0.000 1.144 230 T CB -0.414 68.491 68.868 0.062 0.000 0.866 230 T HN 0.310 nan 8.240 nan 0.000 0.434 231 Y N 1.833 122.137 120.300 0.006 0.000 2.165 231 Y HA -0.110 4.440 4.550 -0.001 0.000 0.286 231 Y C 1.963 177.869 175.900 0.010 0.000 1.155 231 Y CA 1.121 59.220 58.100 -0.002 0.000 1.164 231 Y CB -0.588 37.874 38.460 0.004 0.000 0.978 231 Y HN 0.134 nan 8.280 nan 0.000 0.513 232 L N 0.031 121.236 121.223 -0.029 0.000 1.994 232 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 232 L C 2.460 179.299 176.870 -0.052 0.000 1.071 232 L CA 1.941 56.754 54.840 -0.045 0.000 0.745 232 L CB -0.608 41.502 42.059 0.085 0.000 0.892 232 L HN 0.126 nan 8.230 nan 0.000 0.431 233 K N -0.103 120.285 120.400 -0.019 0.000 2.160 233 K HA -0.215 4.105 4.320 -0.001 0.000 0.206 233 K C 1.957 178.520 176.600 -0.062 0.000 1.047 233 K CA 1.521 57.799 56.287 -0.015 0.000 0.930 233 K CB -0.090 32.410 32.500 0.001 0.000 0.720 233 K HN 0.400 nan 8.250 nan 0.000 0.450 234 E N -0.081 120.048 120.200 -0.118 0.000 2.122 234 E HA -0.083 4.266 4.350 -0.001 0.000 0.190 234 E C 2.077 178.529 176.600 -0.248 0.000 0.977 234 E CA 0.397 56.711 56.400 -0.144 0.000 0.820 234 E CB 0.162 29.797 29.700 -0.109 0.000 0.770 234 E HN 0.179 nan 8.360 nan 0.000 0.462 235 R N -0.046 120.178 120.500 -0.460 0.000 2.173 235 R HA -0.013 4.326 4.340 -0.001 0.000 0.208 235 R C -0.042 175.822 176.300 -0.728 0.000 1.035 235 R CA 0.611 56.290 56.100 -0.701 0.000 1.004 235 R CB 0.405 29.980 30.300 -1.209 0.000 0.917 235 R HN 0.061 nan 8.270 nan 0.000 0.462 236 Y N 0.536 120.723 120.300 -0.189 0.000 2.837 236 Y HA 0.309 4.858 4.550 -0.001 0.000 0.356 236 Y C 0.248 176.102 175.900 -0.076 0.000 1.035 236 Y CA -0.841 57.190 58.100 -0.114 0.000 1.165 236 Y CB 1.351 39.743 38.460 -0.115 0.000 1.147 236 Y HN -0.203 nan 8.280 nan 0.000 0.628 237 K N 0.463 120.883 120.400 0.033 0.000 2.439 237 K HA -0.009 4.311 4.320 -0.001 0.000 0.197 237 K C 1.683 178.307 176.600 0.040 0.000 1.041 237 K CA 0.912 57.211 56.287 0.019 0.000 0.970 237 K CB 0.198 32.694 32.500 -0.007 0.000 0.773 237 K HN 0.749 nan 8.250 nan 0.000 0.479 238 G N 0.364 109.204 108.800 0.066 0.000 3.042 238 G HA2 0.155 4.114 3.960 -0.001 0.000 0.212 238 G HA3 0.155 4.114 3.960 -0.001 0.000 0.212 238 G C 0.824 175.755 174.900 0.052 0.000 1.166 238 G CA 0.260 45.394 45.100 0.056 0.000 0.767 238 G HN 0.324 nan 8.290 nan 0.000 0.546 239 G N 0.438 109.275 108.800 0.062 0.000 2.147 239 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.244 239 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.244 239 G C 0.778 175.687 174.900 0.015 0.000 1.005 239 G CA 0.702 45.827 45.100 0.042 0.000 0.713 239 G HN 0.462 nan 8.290 nan 0.000 0.515 240 E N -0.923 119.284 120.200 0.013 0.000 2.110 240 E HA 0.165 4.515 4.350 -0.001 0.000 0.193 240 E C 1.198 177.671 176.600 -0.211 0.000 0.988 240 E CA 1.564 57.923 56.400 -0.069 0.000 0.804 240 E CB 0.154 29.822 29.700 -0.053 0.000 0.745 240 E HN 0.601 nan 8.360 nan 0.000 0.458 241 V N -0.021 119.693 119.914 -0.333 0.000 2.525 241 V HA 0.733 4.852 4.120 -0.001 0.000 0.299 241 V C -0.701 175.324 176.094 -0.115 0.000 1.034 241 V CA -0.740 61.348 62.300 -0.354 0.000 0.863 241 V CB 1.625 32.952 31.823 -0.827 0.000 0.999 241 V HN 0.116 nan 8.190 nan 0.000 0.423 242 A N 6.163 128.981 122.820 -0.004 0.000 2.449 242 A HA 0.994 5.314 4.320 -0.001 0.000 0.302 242 A C -3.120 174.520 177.584 0.092 0.000 1.048 242 A CA -1.951 50.113 52.037 0.044 0.000 0.708 242 A CB 2.067 21.091 19.000 0.040 0.000 1.274 242 A HN 0.590 nan 8.150 nan 0.000 0.410 243 P HA 0.269 nan 4.420 nan 0.000 0.265 243 P C 0.121 177.471 177.300 0.083 0.000 1.187 243 P CA 0.515 63.673 63.100 0.097 0.000 0.766 243 P CB 0.667 32.409 31.700 0.069 0.000 0.820 244 A N 0.000 122.871 122.820 0.084 0.000 2.254 244 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 244 A CA 0.000 52.068 52.037 0.052 0.000 0.836 244 A CB 0.000 19.024 19.000 0.041 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486