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 2qdk_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKSDVFHLGL TKNDLQGAQL AIVPGDPERV EKIAALMDKP VKLASHREFT DATA SEQUENCE SWRAELDGKA VIVCSTGIGG PSTSIAVEEL AQLGIRTFLR IGTTGAIQPH DATA SEQUENCE INVGDVLVTT ASVRLDGASL HFAPMEFPAV ADFACTTALV EAAKSIGATT DATA SEQUENCE HVGVTASSDT FYPGQERYDT YSGRVVRRFK GSMEEWQAMG VMNYEMESAT DATA SEQUENCE LLTMCASQGL RAGMVAGVIV NRTQQEIPNA ETMKQTESHA VKIVVEAARR DATA SEQUENCE LL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.586 174.600 -0.023 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 K N 1.997 122.388 120.400 -0.015 0.000 2.322 3 K HA 0.522 4.842 4.320 -0.000 0.000 0.283 3 K C -0.293 176.293 176.600 -0.023 0.000 1.042 3 K CA 0.054 56.331 56.287 -0.017 0.000 0.958 3 K CB 1.347 33.841 32.500 -0.010 0.000 0.984 3 K HN 0.173 nan 8.250 nan 0.000 0.473 4 S N 1.833 117.514 115.700 -0.032 0.000 2.548 4 S HA 0.170 4.640 4.470 -0.000 0.000 0.276 4 S C -0.440 174.149 174.600 -0.018 0.000 1.129 4 S CA -0.767 57.411 58.200 -0.037 0.000 0.931 4 S CB 1.155 64.304 63.200 -0.086 0.000 1.068 4 S HN 0.512 nan 8.310 nan 0.000 0.480 5 D N 1.590 121.986 120.400 -0.006 0.000 2.355 5 D HA 0.127 4.767 4.640 -0.000 0.000 0.218 5 D C 0.762 177.074 176.300 0.021 0.000 1.004 5 D CA 0.946 54.951 54.000 0.008 0.000 0.880 5 D CB 0.355 41.163 40.800 0.012 0.000 0.911 5 D HN 0.459 nan 8.370 nan 0.000 0.528 6 V N -3.108 116.815 119.914 0.014 0.000 3.130 6 V HA 0.387 4.507 4.120 -0.000 0.000 0.310 6 V C 0.639 176.754 176.094 0.035 0.000 1.158 6 V CA -1.047 61.280 62.300 0.044 0.000 1.029 6 V CB 1.678 33.524 31.823 0.039 0.000 1.057 6 V HN -0.164 nan 8.190 nan 0.000 0.436 7 F N 0.831 120.733 119.950 -0.081 0.000 2.206 7 F HA 0.111 4.638 4.527 -0.000 0.000 0.298 7 F C 1.863 177.465 175.800 -0.330 0.000 1.090 7 F CA 2.350 60.223 58.000 -0.211 0.000 1.323 7 F CB 0.008 38.845 39.000 -0.272 0.000 1.028 7 F HN 0.828 nan 8.300 nan 0.000 0.492 8 H N -1.483 117.510 119.070 -0.128 0.000 2.615 8 H HA 0.259 4.815 4.556 -0.000 0.000 0.275 8 H C 1.941 177.169 175.328 -0.167 0.000 0.981 8 H CA 0.822 56.757 56.048 -0.189 0.000 1.252 8 H CB 0.012 29.709 29.762 -0.109 0.000 1.447 8 H HN 0.134 nan 8.280 nan 0.000 0.498 9 L N -0.445 120.748 121.223 -0.051 0.000 2.418 9 L HA 0.186 4.526 4.340 -0.000 0.000 0.218 9 L C 1.122 178.048 176.870 0.093 0.000 1.125 9 L CA 0.641 55.489 54.840 0.013 0.000 0.835 9 L CB -0.093 41.944 42.059 -0.037 0.000 0.953 9 L HN 0.520 nan 8.230 nan 0.000 0.454 10 G N 1.312 110.070 108.800 -0.071 0.000 2.221 10 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.265 10 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.265 10 G C -0.128 174.793 174.900 0.035 0.000 1.041 10 G CA 0.101 45.157 45.100 -0.074 0.000 0.807 10 G HN 0.241 nan 8.290 nan 0.000 0.502 11 L N -0.115 121.116 121.223 0.014 0.000 2.323 11 L HA 0.859 5.199 4.340 -0.000 0.000 0.265 11 L C 0.786 177.660 176.870 0.006 0.000 1.012 11 L CA -0.527 54.325 54.840 0.020 0.000 0.820 11 L CB 2.355 44.432 42.059 0.030 0.000 1.334 11 L HN 0.367 nan 8.230 nan 0.000 0.427 12 T N -3.276 111.281 114.554 0.005 0.000 2.940 12 T HA 0.387 4.737 4.350 -0.000 0.000 0.288 12 T C 0.611 175.314 174.700 0.005 0.000 1.045 12 T CA -0.894 61.208 62.100 0.003 0.000 1.018 12 T CB 1.989 70.856 68.868 -0.001 0.000 1.151 12 T HN 0.521 nan 8.240 nan 0.000 0.529 13 K N 0.416 120.819 120.400 0.005 0.000 2.057 13 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 13 K C 2.130 178.730 176.600 0.000 0.000 1.049 13 K CA 1.633 57.922 56.287 0.004 0.000 0.931 13 K CB -0.394 32.109 32.500 0.005 0.000 0.714 13 K HN 0.638 nan 8.250 nan 0.000 0.440 14 N N 1.606 120.305 118.700 -0.001 0.000 2.094 14 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 14 N C 1.231 176.737 175.510 -0.006 0.000 1.023 14 N CA 1.667 54.715 53.050 -0.004 0.000 0.857 14 N CB -0.112 38.372 38.487 -0.005 0.000 1.013 14 N HN 0.077 nan 8.380 nan 0.000 0.426 15 D N -0.418 119.979 120.400 -0.005 0.000 2.190 15 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 15 D C 1.588 177.885 176.300 -0.004 0.000 0.992 15 D CA 0.692 54.687 54.000 -0.008 0.000 0.854 15 D CB -0.147 40.650 40.800 -0.005 0.000 0.936 15 D HN 0.297 nan 8.370 nan 0.000 0.462 16 L N 0.181 121.403 121.223 -0.001 0.000 2.313 16 L HA 0.022 4.362 4.340 -0.000 0.000 0.214 16 L C 0.758 177.626 176.870 -0.004 0.000 1.119 16 L CA 0.616 55.455 54.840 -0.002 0.000 0.809 16 L CB -0.311 41.745 42.059 -0.004 0.000 0.933 16 L HN 0.008 nan 8.230 nan 0.000 0.449 17 Q N -0.322 119.475 119.800 -0.005 0.000 2.434 17 Q HA -0.292 4.048 4.340 -0.000 0.000 0.299 17 Q C 1.136 177.132 176.000 -0.007 0.000 1.286 17 Q CA 0.373 56.173 55.803 -0.005 0.000 0.872 17 Q CB -1.993 26.743 28.738 -0.004 0.000 1.193 17 Q HN 0.633 nan 8.270 nan 0.000 0.466 18 G N -1.966 106.829 108.800 -0.009 0.000 2.176 18 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 18 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 18 G C 0.311 175.200 174.900 -0.019 0.000 0.979 18 G CA 0.129 45.222 45.100 -0.012 0.000 0.641 18 G HN 1.199 nan 8.290 nan 0.000 0.530 19 A N -0.252 122.555 122.820 -0.021 0.000 2.565 19 A HA 0.502 4.822 4.320 -0.000 0.000 0.237 19 A C 1.034 178.585 177.584 -0.055 0.000 1.053 19 A CA 1.578 53.594 52.037 -0.035 0.000 0.755 19 A CB 0.151 19.133 19.000 -0.031 0.000 0.980 19 A HN 0.625 nan 8.150 nan 0.000 0.506 20 Q N 0.731 120.487 119.800 -0.073 0.000 2.164 20 Q HA 0.351 4.691 4.340 -0.000 0.000 0.226 20 Q C -0.562 175.337 176.000 -0.169 0.000 0.813 20 Q CA -0.021 55.721 55.803 -0.102 0.000 0.978 20 Q CB 0.743 29.440 28.738 -0.068 0.000 1.149 20 Q HN 0.730 nan 8.270 nan 0.000 0.489 21 L N 0.579 121.704 121.223 -0.164 0.000 2.386 21 L HA 0.830 5.170 4.340 -0.000 0.000 0.271 21 L C -1.730 175.018 176.870 -0.202 0.000 0.993 21 L CA -0.676 54.039 54.840 -0.208 0.000 0.819 21 L CB 1.680 43.665 42.059 -0.124 0.000 1.294 21 L HN -0.077 nan 8.230 nan 0.000 0.414 22 A N 5.667 128.315 122.820 -0.287 0.000 2.355 22 A HA 0.727 5.047 4.320 -0.000 0.000 0.317 22 A C -0.959 176.595 177.584 -0.050 0.000 1.094 22 A CA -0.558 51.389 52.037 -0.150 0.000 0.764 22 A CB 1.076 19.989 19.000 -0.146 0.000 1.230 22 A HN 0.677 nan 8.150 nan 0.000 0.448 23 I N 2.538 123.111 120.570 0.005 0.000 2.331 23 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 23 I C -0.229 175.930 176.117 0.071 0.000 0.998 23 I CA -0.598 60.721 61.300 0.033 0.000 1.267 23 I CB 1.746 39.752 38.000 0.010 0.000 1.386 23 I HN 0.456 nan 8.210 nan 0.000 0.476 24 V N 5.598 125.569 119.914 0.094 0.000 2.276 24 V HA 0.505 4.625 4.120 -0.000 0.000 0.268 24 V C -2.567 173.572 176.094 0.074 0.000 1.032 24 V CA -1.971 60.395 62.300 0.111 0.000 0.810 24 V CB 0.395 32.320 31.823 0.169 0.000 1.060 24 V HN 0.445 nan 8.190 nan 0.000 0.446 25 P HA 0.312 nan 4.420 nan 0.000 0.276 25 P C 1.014 178.337 177.300 0.039 0.000 1.252 25 P CA 0.317 63.437 63.100 0.033 0.000 0.802 25 P CB 1.698 33.406 31.700 0.014 0.000 1.035 26 G N -0.142 108.671 108.800 0.022 0.000 2.411 26 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.213 26 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.213 26 G C 0.232 175.130 174.900 -0.004 0.000 1.166 26 G CA 0.441 45.549 45.100 0.013 0.000 0.802 26 G HN 0.533 nan 8.290 nan 0.000 0.533 27 D N 0.411 120.805 120.400 -0.010 0.000 2.280 27 D HA 0.248 4.888 4.640 -0.000 0.000 0.243 27 D C -1.078 175.213 176.300 -0.014 0.000 1.129 27 D CA -2.557 51.429 54.000 -0.023 0.000 0.848 27 D CB 2.155 42.938 40.800 -0.029 0.000 1.107 27 D HN -0.013 nan 8.370 nan 0.000 0.471 28 P HA -0.150 nan 4.420 nan 0.000 0.218 28 P C 0.607 177.909 177.300 0.004 0.000 1.148 28 P CA 1.038 64.144 63.100 0.010 0.000 0.822 28 P CB 0.419 32.118 31.700 -0.002 0.000 0.784 29 E N -0.470 119.720 120.200 -0.016 0.000 2.338 29 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 29 E C 2.239 178.805 176.600 -0.057 0.000 1.007 29 E CA 0.441 56.824 56.400 -0.027 0.000 0.849 29 E CB -0.372 29.312 29.700 -0.027 0.000 0.774 29 E HN 0.179 nan 8.360 nan 0.000 0.506 30 R N 0.326 120.793 120.500 -0.056 0.000 2.275 30 R HA -0.006 4.334 4.340 -0.000 0.000 0.199 30 R C 1.685 177.911 176.300 -0.123 0.000 0.989 30 R CA 0.215 56.269 56.100 -0.075 0.000 1.016 30 R CB 0.267 30.539 30.300 -0.047 0.000 0.918 30 R HN 0.047 nan 8.270 nan 0.000 0.473 31 V N 1.017 120.855 119.914 -0.127 0.000 2.295 31 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 31 V C 2.231 178.035 176.094 -0.483 0.000 1.049 31 V CA 2.199 64.387 62.300 -0.186 0.000 1.024 31 V CB -0.474 31.323 31.823 -0.044 0.000 0.648 31 V HN 0.448 nan 8.190 nan 0.000 0.447 32 E N 0.229 120.032 120.200 -0.663 0.000 2.110 32 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 32 E C 2.234 178.461 176.600 -0.621 0.000 0.988 32 E CA 1.326 57.076 56.400 -1.084 0.000 0.804 32 E CB -0.018 29.233 29.700 -0.749 0.000 0.745 32 E HN 0.600 nan 8.360 nan 0.000 0.458 33 K N 0.145 120.335 120.400 -0.351 0.000 2.057 33 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 33 K C 2.222 178.706 176.600 -0.193 0.000 1.049 33 K CA 1.425 57.581 56.287 -0.219 0.000 0.931 33 K CB -0.119 32.298 32.500 -0.139 0.000 0.714 33 K HN 0.223 nan 8.250 nan 0.000 0.440 34 I N 1.122 121.579 120.570 -0.189 0.000 2.252 34 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 34 I C 2.477 178.509 176.117 -0.141 0.000 1.102 34 I CA 0.936 62.156 61.300 -0.132 0.000 1.385 34 I CB -0.341 37.600 38.000 -0.097 0.000 1.064 34 I HN 0.129 nan 8.210 nan 0.000 0.414 35 A N 0.700 123.386 122.820 -0.224 0.000 2.019 35 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 35 A C 2.404 179.913 177.584 -0.125 0.000 1.164 35 A CA 1.682 53.621 52.037 -0.164 0.000 0.644 35 A CB -0.664 18.184 19.000 -0.254 0.000 0.805 35 A HN 0.436 nan 8.150 nan 0.000 0.449 36 A N -1.304 121.408 122.820 -0.180 0.000 2.206 36 A HA 0.254 4.574 4.320 -0.000 0.000 0.211 36 A C 1.607 179.153 177.584 -0.065 0.000 1.158 36 A CA 0.809 52.778 52.037 -0.113 0.000 0.761 36 A CB -0.306 18.612 19.000 -0.137 0.000 0.801 36 A HN 0.361 nan 8.150 nan 0.000 0.473 37 L N -1.020 120.164 121.223 -0.064 0.000 2.554 37 L HA 0.244 4.584 4.340 -0.000 0.000 0.226 37 L C 1.032 177.886 176.870 -0.026 0.000 1.137 37 L CA 0.859 55.674 54.840 -0.042 0.000 0.863 37 L CB -0.398 41.634 42.059 -0.045 0.000 0.985 37 L HN 0.392 nan 8.230 nan 0.000 0.451 38 M N -2.052 117.537 119.600 -0.019 0.000 2.826 38 M HA 0.284 4.764 4.480 -0.000 0.000 0.288 38 M C -0.610 175.698 176.300 0.012 0.000 1.141 38 M CA -0.846 54.453 55.300 -0.002 0.000 0.816 38 M CB 1.076 33.678 32.600 0.004 0.000 1.704 38 M HN -0.278 nan 8.290 nan 0.000 0.497 39 D N 0.557 120.969 120.400 0.020 0.000 2.177 39 D HA 0.197 4.837 4.640 -0.000 0.000 0.247 39 D C -0.701 175.625 176.300 0.043 0.000 1.063 39 D CA 0.024 54.039 54.000 0.025 0.000 0.867 39 D CB 0.685 41.495 40.800 0.016 0.000 1.168 39 D HN 0.365 nan 8.370 nan 0.000 0.445 40 K N 1.584 122.013 120.400 0.048 0.000 3.278 40 K HA -0.107 4.213 4.320 -0.000 0.000 0.270 40 K C -2.288 174.370 176.600 0.096 0.000 0.955 40 K CA 0.201 56.525 56.287 0.060 0.000 0.723 40 K CB -2.021 30.502 32.500 0.039 0.000 1.382 40 K HN 0.516 nan 8.250 nan 0.000 0.461 41 P HA 0.239 nan 4.420 nan 0.000 0.271 41 P C -0.140 177.344 177.300 0.307 0.000 1.218 41 P CA -0.282 62.984 63.100 0.277 0.000 0.780 41 P CB 1.365 33.264 31.700 0.331 0.000 0.901 42 V N 2.370 122.410 119.914 0.210 0.000 2.888 42 V HA 0.338 4.458 4.120 -0.000 0.000 0.309 42 V C -0.400 175.295 176.094 -0.666 0.000 1.114 42 V CA -1.142 61.054 62.300 -0.172 0.000 0.940 42 V CB 2.178 33.926 31.823 -0.126 0.000 1.021 42 V HN 0.536 nan 8.190 nan 0.000 0.426 43 K N 4.670 124.238 120.400 -1.388 0.000 2.298 43 K HA 0.396 4.716 4.320 -0.000 0.000 0.280 43 K C 0.093 176.283 176.600 -0.684 0.000 1.032 43 K CA -0.270 55.015 56.287 -1.670 0.000 0.958 43 K CB 1.103 32.721 32.500 -1.469 0.000 0.978 43 K HN 0.781 nan 8.250 nan 0.000 0.472 44 L N 2.364 123.314 121.223 -0.456 0.000 2.349 44 L HA 0.345 4.685 4.340 -0.000 0.000 0.200 44 L C 0.417 177.205 176.870 -0.137 0.000 1.064 44 L CA 0.097 54.816 54.840 -0.203 0.000 0.821 44 L CB 0.421 42.428 42.059 -0.086 0.000 1.027 44 L HN 0.766 nan 8.230 nan 0.000 0.476 45 A N -1.006 121.745 122.820 -0.115 0.000 2.597 45 A HA 0.597 4.917 4.320 -0.000 0.000 0.292 45 A C -1.259 176.269 177.584 -0.094 0.000 1.057 45 A CA -0.280 51.708 52.037 -0.083 0.000 0.674 45 A CB 1.566 20.610 19.000 0.072 0.000 1.278 45 A HN -0.142 nan 8.150 nan 0.000 0.416 46 S N 0.773 116.300 115.700 -0.288 0.000 2.750 46 S HA 0.674 5.144 4.470 -0.000 0.000 0.276 46 S C -1.672 172.656 174.600 -0.454 0.000 1.165 46 S CA -0.474 57.605 58.200 -0.202 0.000 1.047 46 S CB 0.403 63.537 63.200 -0.111 0.000 1.056 46 S HN 0.747 nan 8.310 nan 0.000 0.481 47 H N 3.477 122.614 119.070 0.112 0.000 2.856 47 H HA 0.521 5.076 4.556 -0.000 0.000 0.355 47 H C 0.559 175.960 175.328 0.122 0.000 1.079 47 H CA -0.509 55.604 56.048 0.107 0.000 1.240 47 H CB 1.580 31.415 29.762 0.120 0.000 1.701 47 H HN 0.773 nan 8.280 nan 0.000 0.527 48 R N 0.558 121.146 120.500 0.147 0.000 3.750 48 R HA -0.233 4.107 4.340 -0.000 0.000 0.495 48 R C 0.973 177.178 176.300 -0.159 0.000 0.241 48 R CA 1.975 58.073 56.100 -0.003 0.000 1.551 48 R CB -0.751 29.562 30.300 0.021 0.000 0.956 48 R HN 0.765 nan 8.270 nan 0.000 0.584 49 E N 1.923 121.839 120.200 -0.474 0.000 2.437 49 E HA 0.044 4.393 4.350 -0.000 0.000 0.189 49 E C -0.194 176.126 176.600 -0.467 0.000 1.054 49 E CA 0.490 56.607 56.400 -0.472 0.000 0.874 49 E CB 0.086 29.484 29.700 -0.503 0.000 1.011 49 E HN 0.348 nan 8.360 nan 0.000 0.474 50 F N 1.557 121.551 119.950 0.073 0.000 2.293 50 F HA 0.303 4.830 4.527 -0.000 0.000 0.370 50 F C 0.201 176.055 175.800 0.090 0.000 1.090 50 F CA -0.709 57.344 58.000 0.088 0.000 1.133 50 F CB 1.479 40.547 39.000 0.113 0.000 1.360 50 F HN -0.308 nan 8.300 nan 0.000 0.489 51 T N 2.077 116.764 114.554 0.222 0.000 2.771 51 T HA 0.481 4.831 4.350 -0.000 0.000 0.281 51 T C -0.282 174.573 174.700 0.259 0.000 0.982 51 T CA -0.750 61.472 62.100 0.203 0.000 0.978 51 T CB 1.151 70.126 68.868 0.179 0.000 0.930 51 T HN 0.540 nan 8.240 nan 0.000 0.447 52 S N 2.312 118.160 115.700 0.247 0.000 2.521 52 S HA 0.784 5.254 4.470 -0.000 0.000 0.295 52 S C -1.555 173.204 174.600 0.265 0.000 1.098 52 S CA -0.994 57.358 58.200 0.253 0.000 0.999 52 S CB 1.229 64.525 63.200 0.160 0.000 1.034 52 S HN 0.648 nan 8.310 nan 0.000 0.483 53 W N 1.060 122.376 121.300 0.027 0.000 2.902 53 W HA 0.701 5.361 4.660 -0.000 0.000 0.346 53 W C 0.215 176.739 176.519 0.010 0.000 1.139 53 W CA -0.862 56.491 57.345 0.014 0.000 1.139 53 W CB 1.818 31.284 29.460 0.009 0.000 1.439 53 W HN 0.772 nan 8.180 nan 0.000 0.558 54 R N 1.311 121.936 120.500 0.209 0.000 2.670 54 R HA 0.883 5.223 4.340 -0.000 0.000 0.289 54 R C -0.863 175.528 176.300 0.151 0.000 0.965 54 R CA -0.446 55.731 56.100 0.129 0.000 0.899 54 R CB 1.666 31.997 30.300 0.051 0.000 1.173 54 R HN 0.633 nan 8.270 nan 0.000 0.456 55 A N 2.231 125.114 122.820 0.105 0.000 2.567 55 A HA 0.484 4.804 4.320 -0.000 0.000 0.289 55 A C -1.682 175.930 177.584 0.046 0.000 1.177 55 A CA -0.830 51.260 52.037 0.088 0.000 0.694 55 A CB 1.614 20.670 19.000 0.092 0.000 1.292 55 A HN 0.780 nan 8.150 nan 0.000 0.425 56 E N -0.389 119.831 120.200 0.035 0.000 2.212 56 E HA 0.663 5.013 4.350 -0.000 0.000 0.268 56 E C -1.576 175.030 176.600 0.010 0.000 0.902 56 E CA -0.563 55.848 56.400 0.018 0.000 0.779 56 E CB 1.808 31.516 29.700 0.015 0.000 1.172 56 E HN 0.530 nan 8.360 nan 0.000 0.409 57 L N 3.323 124.547 121.223 0.001 0.000 2.372 57 L HA 0.384 4.724 4.340 -0.000 0.000 0.274 57 L C -0.935 175.931 176.870 -0.007 0.000 0.988 57 L CA -0.068 54.769 54.840 -0.005 0.000 0.833 57 L CB 1.056 43.108 42.059 -0.011 0.000 1.236 57 L HN 0.739 nan 8.230 nan 0.000 0.410 58 D N 4.520 124.916 120.400 -0.006 0.000 2.701 58 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 58 D C 1.119 177.416 176.300 -0.005 0.000 1.155 58 D CA 1.515 55.511 54.000 -0.006 0.000 0.649 58 D CB -1.007 39.787 40.800 -0.010 0.000 1.050 58 D HN 1.186 nan 8.370 nan 0.000 0.425 59 G N -0.951 107.847 108.800 -0.002 0.000 2.176 59 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.253 59 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.253 59 G C 0.232 175.131 174.900 -0.002 0.000 0.979 59 G CA 0.575 45.674 45.100 -0.002 0.000 0.641 59 G HN 0.468 nan 8.290 nan 0.000 0.530 60 K N 0.373 120.770 120.400 -0.004 0.000 2.316 60 K HA 0.721 5.041 4.320 -0.000 0.000 0.251 60 K C 0.299 176.896 176.600 -0.005 0.000 0.934 60 K CA -0.191 56.092 56.287 -0.007 0.000 0.802 60 K CB 2.205 34.698 32.500 -0.011 0.000 1.171 60 K HN 0.497 nan 8.250 nan 0.000 0.426 61 A N 2.069 124.886 122.820 -0.005 0.000 2.462 61 A HA 0.406 4.726 4.320 -0.000 0.000 0.243 61 A C -0.270 177.309 177.584 -0.008 0.000 1.076 61 A CA -0.143 51.894 52.037 -0.001 0.000 0.773 61 A CB 0.329 19.328 19.000 -0.001 0.000 1.010 61 A HN 0.403 nan 8.150 nan 0.000 0.493 62 V N 3.502 123.417 119.914 0.002 0.000 2.925 62 V HA 0.383 4.503 4.120 -0.000 0.000 0.311 62 V C -0.590 175.514 176.094 0.016 0.000 1.104 62 V CA -0.664 61.632 62.300 -0.007 0.000 0.954 62 V CB 1.964 33.782 31.823 -0.009 0.000 1.022 62 V HN 0.761 nan 8.190 nan 0.000 0.427 63 I N 3.383 123.955 120.570 0.004 0.000 2.460 63 I HA 0.544 4.714 4.170 -0.000 0.000 0.298 63 I C -0.366 175.784 176.117 0.054 0.000 0.989 63 I CA -0.564 60.760 61.300 0.040 0.000 1.173 63 I CB 1.964 39.977 38.000 0.022 0.000 1.338 63 I HN 0.278 nan 8.210 nan 0.000 0.456 64 V N 5.007 124.984 119.914 0.105 0.000 2.448 64 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 64 V C -0.423 175.759 176.094 0.146 0.000 1.025 64 V CA -0.502 61.858 62.300 0.099 0.000 0.859 64 V CB 2.040 33.903 31.823 0.066 0.000 0.988 64 V HN 0.901 nan 8.190 nan 0.000 0.431 65 C N 4.855 124.237 119.300 0.137 0.000 2.551 65 C HA 0.701 5.160 4.460 -0.000 0.000 0.332 65 C C 0.480 175.574 174.990 0.174 0.000 1.139 65 C CA -0.342 58.781 59.018 0.174 0.000 1.328 65 C CB 1.158 29.001 27.740 0.171 0.000 1.903 65 C HN 1.068 nan 8.230 nan 0.000 0.459 66 S N 3.250 119.062 115.700 0.188 0.000 2.592 66 S HA 0.389 4.859 4.470 -0.000 0.000 0.271 66 S C 0.926 175.671 174.600 0.241 0.000 1.326 66 S CA 0.406 58.700 58.200 0.156 0.000 1.024 66 S CB 1.331 64.586 63.200 0.092 0.000 0.921 66 S HN 1.072 nan 8.310 nan 0.000 0.527 67 T N -1.507 113.146 114.554 0.165 0.000 3.014 67 T HA 0.515 4.865 4.350 -0.000 0.000 0.250 67 T C 1.199 175.954 174.700 0.093 0.000 1.060 67 T CA 0.322 62.547 62.100 0.208 0.000 1.040 67 T CB -0.938 68.001 68.868 0.119 0.000 0.971 67 T HN 1.911 nan 8.240 nan 0.000 0.497 68 G N 1.517 110.300 108.800 -0.028 0.000 2.796 68 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.226 68 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.226 68 G C -0.569 174.307 174.900 -0.040 0.000 1.381 68 G CA -0.437 44.605 45.100 -0.097 0.000 0.867 68 G HN 0.645 nan 8.290 nan 0.000 0.552 69 I N 2.094 122.632 120.570 -0.053 0.000 2.395 69 I HA 0.540 4.710 4.170 -0.000 0.000 0.289 69 I C 1.071 177.178 176.117 -0.017 0.000 1.023 69 I CA 1.034 62.316 61.300 -0.030 0.000 1.350 69 I CB 0.771 38.744 38.000 -0.044 0.000 1.409 69 I HN 1.978 nan 8.210 nan 0.000 0.507 70 G N 3.816 112.614 108.800 -0.003 0.000 2.629 70 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 70 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 70 G C 0.507 175.409 174.900 0.003 0.000 1.232 70 G CA -0.460 44.640 45.100 0.000 0.000 0.803 70 G HN 0.918 nan 8.290 nan 0.000 0.638 71 G N 0.312 109.111 108.800 -0.001 0.000 2.418 71 G HA2 0.077 4.037 3.960 -0.000 0.000 0.217 71 G HA3 0.077 4.037 3.960 -0.000 0.000 0.217 71 G C 0.123 175.025 174.900 0.004 0.000 1.158 71 G CA 2.082 47.179 45.100 -0.004 0.000 0.771 71 G HN 0.680 nan 8.290 nan 0.000 0.545 72 P HA -0.111 nan 4.420 nan 0.000 0.215 72 P C 2.429 179.754 177.300 0.042 0.000 1.157 72 P CA 2.298 65.400 63.100 0.004 0.000 0.868 72 P CB -0.197 31.499 31.700 -0.008 0.000 0.788 73 S N -2.166 113.571 115.700 0.062 0.000 2.406 73 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 73 S C 1.916 176.640 174.600 0.207 0.000 1.020 73 S CA 1.587 59.884 58.200 0.161 0.000 0.965 73 S CB -1.891 61.355 63.200 0.075 0.000 0.798 73 S HN 0.083 nan 8.310 nan 0.000 0.488 74 T N 3.191 117.804 114.554 0.098 0.000 2.708 74 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 74 T C 2.349 177.040 174.700 -0.016 0.000 1.037 74 T CA 1.890 64.019 62.100 0.049 0.000 1.146 74 T CB -0.763 68.103 68.868 -0.004 0.000 0.865 74 T HN 0.788 nan 8.240 nan 0.000 0.435 75 S N 1.373 117.067 115.700 -0.010 0.000 2.383 75 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 75 S C 2.073 176.666 174.600 -0.011 0.000 1.030 75 S CA 0.948 59.142 58.200 -0.009 0.000 1.002 75 S CB -0.810 62.477 63.200 0.145 0.000 0.829 75 S HN 0.512 nan 8.310 nan 0.000 0.467 76 I N 2.093 122.647 120.570 -0.027 0.000 2.202 76 I HA -0.103 4.067 4.170 -0.000 0.000 0.242 76 I C 3.103 179.093 176.117 -0.212 0.000 1.091 76 I CA 1.100 62.319 61.300 -0.134 0.000 1.368 76 I CB -0.675 37.157 38.000 -0.280 0.000 1.058 76 I HN 0.441 nan 8.210 nan 0.000 0.410 77 A N 0.415 123.105 122.820 -0.216 0.000 1.877 77 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 77 A C 2.412 179.951 177.584 -0.075 0.000 1.186 77 A CA 1.778 53.693 52.037 -0.204 0.000 0.620 77 A CB -0.968 18.032 19.000 -0.000 0.000 0.822 77 A HN 0.233 nan 8.150 nan 0.000 0.443 78 V N 0.234 120.067 119.914 -0.134 0.000 2.343 78 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 78 V C 2.625 178.629 176.094 -0.150 0.000 1.051 78 V CA 2.441 64.559 62.300 -0.303 0.000 1.036 78 V CB -0.769 30.681 31.823 -0.621 0.000 0.654 78 V HN 0.771 nan 8.190 nan 0.000 0.451 79 E N 0.945 121.088 120.200 -0.095 0.000 2.051 79 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 79 E C 2.072 178.694 176.600 0.036 0.000 0.991 79 E CA 1.965 58.362 56.400 -0.006 0.000 0.799 79 E CB -0.301 29.426 29.700 0.045 0.000 0.748 79 E HN 0.680 nan 8.360 nan 0.000 0.449 80 E N -0.073 120.136 120.200 0.016 0.000 2.107 80 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 80 E C 2.278 178.914 176.600 0.060 0.000 0.982 80 E CA 0.960 57.379 56.400 0.031 0.000 0.809 80 E CB -0.131 29.566 29.700 -0.005 0.000 0.756 80 E HN 0.304 nan 8.360 nan 0.000 0.459 81 L N 0.722 122.006 121.223 0.101 0.000 2.083 81 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 81 L C 2.599 179.582 176.870 0.187 0.000 1.083 81 L CA 0.991 55.930 54.840 0.164 0.000 0.752 81 L CB -0.470 41.770 42.059 0.301 0.000 0.899 81 L HN 0.144 nan 8.230 nan 0.000 0.433 82 A N -0.397 122.580 122.820 0.262 0.000 1.902 82 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 82 A C 2.213 179.862 177.584 0.108 0.000 1.181 82 A CA 1.622 53.787 52.037 0.213 0.000 0.623 82 A CB -0.506 18.610 19.000 0.194 0.000 0.818 82 A HN 0.483 nan 8.150 nan 0.000 0.443 83 Q N -0.648 119.203 119.800 0.085 0.000 2.181 83 Q HA -0.091 4.249 4.340 -0.000 0.000 0.205 83 Q C 1.854 177.882 176.000 0.047 0.000 0.980 83 Q CA 1.339 57.177 55.803 0.059 0.000 0.862 83 Q CB -0.296 28.473 28.738 0.053 0.000 0.905 83 Q HN 0.676 nan 8.270 nan 0.000 0.429 84 L N -1.524 119.728 121.223 0.048 0.000 2.418 84 L HA 0.050 4.390 4.340 -0.000 0.000 0.218 84 L C 1.271 178.153 176.870 0.020 0.000 1.125 84 L CA 0.715 55.574 54.840 0.031 0.000 0.835 84 L CB 0.234 42.312 42.059 0.030 0.000 0.953 84 L HN 0.467 nan 8.230 nan 0.000 0.454 85 G N -0.858 107.956 108.800 0.024 0.000 2.273 85 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.162 85 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.162 85 G C 0.183 175.070 174.900 -0.023 0.000 1.006 85 G CA -0.736 44.368 45.100 0.006 0.000 0.704 85 G HN 0.005 nan 8.290 nan 0.000 0.487 86 I N 1.288 121.833 120.570 -0.042 0.000 2.588 86 I HA 0.333 4.503 4.170 -0.000 0.000 0.283 86 I C 1.265 177.281 176.117 -0.168 0.000 1.119 86 I CA 0.191 61.375 61.300 -0.193 0.000 1.419 86 I CB 1.048 38.825 38.000 -0.371 0.000 1.394 86 I HN 0.078 nan 8.210 nan 0.000 0.562 87 R N 2.891 123.259 120.500 -0.220 0.000 2.469 87 R HA 0.200 4.540 4.340 -0.000 0.000 0.250 87 R C -0.194 176.051 176.300 -0.092 0.000 0.909 87 R CA 0.227 56.286 56.100 -0.069 0.000 1.050 87 R CB 0.526 30.811 30.300 -0.024 0.000 1.256 87 R HN 0.538 nan 8.270 nan 0.000 0.550 88 T N 1.218 115.575 114.554 -0.328 0.000 2.881 88 T HA 0.595 4.945 4.350 -0.000 0.000 0.290 88 T C -1.043 173.390 174.700 -0.446 0.000 1.000 88 T CA -0.307 61.672 62.100 -0.203 0.000 0.978 88 T CB 1.361 70.160 68.868 -0.115 0.000 0.997 88 T HN -0.171 nan 8.240 nan 0.000 0.443 89 F N 2.468 122.412 119.950 -0.008 0.000 2.493 89 F HA 0.585 5.111 4.527 -0.000 0.000 0.329 89 F C -0.322 175.471 175.800 -0.011 0.000 1.126 89 F CA -1.092 56.903 58.000 -0.009 0.000 0.937 89 F CB 1.398 40.388 39.000 -0.016 0.000 1.146 89 F HN 0.217 nan 8.300 nan 0.000 0.442 90 L N 4.106 125.406 121.223 0.128 0.000 2.316 90 L HA 0.527 4.867 4.340 -0.000 0.000 0.280 90 L C -0.037 176.879 176.870 0.076 0.000 1.006 90 L CA -0.693 54.192 54.840 0.075 0.000 0.836 90 L CB 1.742 43.815 42.059 0.023 0.000 1.221 90 L HN 0.597 nan 8.230 nan 0.000 0.418 91 R N 3.023 123.563 120.500 0.066 0.000 2.390 91 R HA 0.496 4.836 4.340 -0.000 0.000 0.291 91 R C -0.930 175.386 176.300 0.028 0.000 1.070 91 R CA -0.523 55.606 56.100 0.049 0.000 1.014 91 R CB 1.139 31.461 30.300 0.036 0.000 1.007 91 R HN 0.530 nan 8.270 nan 0.000 0.466 92 I N 3.897 124.481 120.570 0.024 0.000 2.410 92 I HA 0.552 4.721 4.170 -0.000 0.000 0.286 92 I C -0.641 175.485 176.117 0.014 0.000 1.009 92 I CA -0.082 61.225 61.300 0.013 0.000 1.111 92 I CB 1.664 39.666 38.000 0.003 0.000 1.262 92 I HN 0.721 nan 8.210 nan 0.000 0.443 93 G N 4.117 112.926 108.800 0.015 0.000 3.015 93 G HA2 0.721 4.681 3.960 -0.000 0.000 0.281 93 G HA3 0.721 4.681 3.960 -0.000 0.000 0.281 93 G C -1.058 173.854 174.900 0.021 0.000 1.386 93 G CA -0.388 44.723 45.100 0.017 0.000 0.959 93 G HN 0.629 nan 8.290 nan 0.000 0.522 94 T N -2.812 111.757 114.554 0.025 0.000 2.918 94 T HA 0.739 5.089 4.350 -0.000 0.000 0.286 94 T C -0.381 174.342 174.700 0.038 0.000 1.026 94 T CA -0.660 61.459 62.100 0.031 0.000 1.031 94 T CB 2.048 70.935 68.868 0.032 0.000 1.046 94 T HN 0.808 nan 8.240 nan 0.000 0.479 95 T N -0.147 114.429 114.554 0.037 0.000 2.853 95 T HA 0.667 5.017 4.350 -0.000 0.000 0.311 95 T C -0.589 174.129 174.700 0.031 0.000 1.307 95 T CA -0.444 61.677 62.100 0.036 0.000 1.019 95 T CB 1.396 70.279 68.868 0.025 0.000 1.264 95 T HN 1.154 nan 8.240 nan 0.000 0.497 96 G N 1.466 110.285 108.800 0.031 0.000 2.370 96 G HA2 0.652 4.612 3.960 -0.000 0.000 0.317 96 G HA3 0.652 4.612 3.960 -0.000 0.000 0.317 96 G C -0.092 174.825 174.900 0.028 0.000 1.162 96 G CA -0.205 44.911 45.100 0.026 0.000 0.922 96 G HN 0.954 nan 8.290 nan 0.000 0.454 97 A N 2.223 125.045 122.820 0.002 0.000 2.322 97 A HA 0.614 4.934 4.320 -0.000 0.000 0.269 97 A C 1.032 178.603 177.584 -0.022 0.000 1.094 97 A CA -0.563 51.456 52.037 -0.030 0.000 0.807 97 A CB 0.408 19.377 19.000 -0.052 0.000 1.047 97 A HN 1.260 nan 8.150 nan 0.000 0.487 98 I N -2.328 118.211 120.570 -0.051 0.000 4.240 98 I HA 0.250 4.420 4.170 -0.000 0.000 0.331 98 I C -0.275 175.819 176.117 -0.038 0.000 1.381 98 I CA -0.295 60.989 61.300 -0.027 0.000 1.136 98 I CB 0.232 38.207 38.000 -0.042 0.000 1.137 98 I HN 0.320 nan 8.210 nan 0.000 0.411 99 Q N 2.178 121.940 119.800 -0.064 0.000 2.257 99 Q HA 0.374 4.714 4.340 -0.000 0.000 0.255 99 Q C -1.935 174.012 176.000 -0.090 0.000 0.920 99 Q CA -1.934 53.831 55.803 -0.063 0.000 0.927 99 Q CB 1.852 30.548 28.738 -0.071 0.000 1.229 99 Q HN 0.000 nan 8.270 nan 0.000 0.433 100 P HA -0.112 nan 4.420 nan 0.000 0.220 100 P C 0.406 177.509 177.300 -0.328 0.000 1.148 100 P CA 1.293 64.249 63.100 -0.241 0.000 0.803 100 P CB 0.322 31.820 31.700 -0.335 0.000 0.782 101 H N -1.673 117.376 119.070 -0.035 0.000 2.519 101 H HA 0.276 4.832 4.556 0.000 0.000 0.289 101 H C 0.488 175.782 175.328 -0.056 0.000 1.040 101 H CA -0.115 55.922 56.048 -0.020 0.000 1.165 101 H CB -0.015 29.753 29.762 0.010 0.000 1.462 101 H HN 0.208 nan 8.280 nan 0.000 0.555 102 I N 2.188 122.717 120.570 -0.068 0.000 2.330 102 I HA 0.086 4.256 4.170 -0.000 0.000 0.286 102 I C -0.126 175.965 176.117 -0.042 0.000 1.025 102 I CA -0.342 60.859 61.300 -0.165 0.000 1.197 102 I CB 0.718 38.525 38.000 -0.323 0.000 1.358 102 I HN 0.036 nan 8.210 nan 0.000 0.467 103 N N 4.496 123.217 118.700 0.036 0.000 2.524 103 N HA 0.297 5.037 4.740 -0.000 0.000 0.283 103 N C -0.470 175.058 175.510 0.031 0.000 1.142 103 N CA -0.725 52.346 53.050 0.036 0.000 0.984 103 N CB 1.559 40.081 38.487 0.058 0.000 1.155 103 N HN 0.213 nan 8.380 nan 0.000 0.467 104 V N 1.422 121.346 119.914 0.016 0.000 2.694 104 V HA 0.117 4.237 4.120 -0.000 0.000 0.306 104 V C 1.486 177.588 176.094 0.014 0.000 1.054 104 V CA 1.505 63.813 62.300 0.014 0.000 1.161 104 V CB 0.185 32.013 31.823 0.008 0.000 0.916 104 V HN 1.097 nan 8.190 nan 0.000 0.490 105 G N 3.440 112.249 108.800 0.015 0.000 2.234 105 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.235 105 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.235 105 G C -0.040 174.880 174.900 0.033 0.000 0.997 105 G CA 0.077 45.175 45.100 -0.004 0.000 0.623 105 G HN 0.688 nan 8.290 nan 0.000 0.514 106 D N 0.086 120.530 120.400 0.074 0.000 2.360 106 D HA 0.506 5.146 4.640 -0.000 0.000 0.242 106 D C 0.480 176.863 176.300 0.137 0.000 1.184 106 D CA 0.129 54.209 54.000 0.133 0.000 0.930 106 D CB 1.608 42.537 40.800 0.216 0.000 1.161 106 D HN 0.257 nan 8.370 nan 0.000 0.447 107 V N 1.823 121.828 119.914 0.153 0.000 2.448 107 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 107 V C -0.094 176.070 176.094 0.116 0.000 1.025 107 V CA -0.777 61.592 62.300 0.116 0.000 0.859 107 V CB 1.325 33.203 31.823 0.092 0.000 0.988 107 V HN 0.274 nan 8.190 nan 0.000 0.431 108 L N 5.158 126.433 121.223 0.086 0.000 2.296 108 L HA 0.651 4.991 4.340 -0.000 0.000 0.286 108 L C -0.593 176.301 176.870 0.040 0.000 1.023 108 L CA -0.791 54.096 54.840 0.077 0.000 0.812 108 L CB 1.789 43.877 42.059 0.049 0.000 1.223 108 L HN 0.325 nan 8.230 nan 0.000 0.421 109 V N 1.830 121.764 119.914 0.034 0.000 2.398 109 V HA 0.314 4.434 4.120 -0.000 0.000 0.286 109 V C 0.248 176.347 176.094 0.009 0.000 1.026 109 V CA -0.398 61.908 62.300 0.010 0.000 0.868 109 V CB 1.773 33.593 31.823 -0.005 0.000 0.982 109 V HN 0.750 nan 8.190 nan 0.000 0.443 110 T N 3.234 117.788 114.554 0.000 0.000 2.743 110 T HA 0.223 4.573 4.350 -0.000 0.000 0.293 110 T C 1.286 175.985 174.700 -0.002 0.000 0.945 110 T CA 0.133 62.230 62.100 -0.005 0.000 1.030 110 T CB 1.268 70.129 68.868 -0.012 0.000 0.912 110 T HN 0.957 nan 8.240 nan 0.000 0.483 111 T N 0.538 115.092 114.554 0.001 0.000 2.978 111 T HA 0.492 4.842 4.350 -0.000 0.000 0.262 111 T C 0.718 175.422 174.700 0.007 0.000 1.063 111 T CA 0.284 62.390 62.100 0.011 0.000 1.140 111 T CB 0.160 69.039 68.868 0.019 0.000 0.886 111 T HN 0.782 nan 8.240 nan 0.000 0.470 112 A N -0.087 122.728 122.820 -0.008 0.000 2.586 112 A HA 0.670 4.990 4.320 -0.000 0.000 0.291 112 A C -1.141 176.422 177.584 -0.036 0.000 1.062 112 A CA -0.865 51.164 52.037 -0.014 0.000 0.666 112 A CB 1.086 20.077 19.000 -0.015 0.000 1.281 112 A HN 0.215 nan 8.150 nan 0.000 0.421 113 S N -0.442 115.234 115.700 -0.040 0.000 2.542 113 S HA 0.612 5.081 4.470 -0.000 0.000 0.293 113 S C -0.439 174.103 174.600 -0.097 0.000 1.089 113 S CA -0.583 57.571 58.200 -0.075 0.000 0.961 113 S CB 1.740 64.904 63.200 -0.059 0.000 1.062 113 S HN 0.958 nan 8.310 nan 0.000 0.483 114 V N 2.918 122.720 119.914 -0.186 0.000 2.521 114 V HA 0.164 4.284 4.120 -0.000 0.000 0.286 114 V C 0.567 176.570 176.094 -0.152 0.000 1.034 114 V CA 0.130 62.281 62.300 -0.248 0.000 1.045 114 V CB -0.005 31.462 31.823 -0.593 0.000 0.974 114 V HN 0.692 nan 8.190 nan 0.000 0.480 115 R N 5.288 125.752 120.500 -0.060 0.000 2.870 115 R HA 0.353 4.693 4.340 -0.000 0.000 0.254 115 R C -0.061 176.272 176.300 0.055 0.000 1.392 115 R CA -0.153 55.954 56.100 0.011 0.000 1.322 115 R CB 0.098 30.430 30.300 0.053 0.000 1.205 115 R HN 0.659 nan 8.270 nan 0.000 0.597 116 L N 2.131 123.390 121.223 0.059 0.000 2.912 116 L HA 0.150 4.490 4.340 -0.000 0.000 0.240 116 L C 0.260 177.216 176.870 0.143 0.000 1.262 116 L CA -0.257 54.687 54.840 0.174 0.000 1.058 116 L CB -0.625 41.576 42.059 0.238 0.000 1.383 116 L HN 0.509 nan 8.230 nan 0.000 0.512 117 D N -1.398 119.061 120.400 0.098 0.000 2.654 117 D HA 0.351 4.991 4.640 -0.000 0.000 0.255 117 D C 0.690 177.038 176.300 0.080 0.000 1.101 117 D CA -0.285 53.757 54.000 0.070 0.000 1.116 117 D CB 1.837 42.661 40.800 0.040 0.000 1.348 117 D HN -0.077 nan 8.370 nan 0.000 0.609 118 G N -1.352 107.476 108.800 0.047 0.000 2.728 118 G HA2 0.271 4.231 3.960 -0.000 0.000 0.203 118 G HA3 0.271 4.231 3.960 -0.000 0.000 0.203 118 G C 1.231 176.123 174.900 -0.013 0.000 1.073 118 G CA 0.609 45.737 45.100 0.047 0.000 0.778 118 G HN 0.614 nan 8.290 nan 0.000 0.553 119 A N 1.784 124.555 122.820 -0.082 0.000 1.969 119 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 119 A C 2.656 180.317 177.584 0.129 0.000 1.169 119 A CA 2.336 54.279 52.037 -0.157 0.000 0.635 119 A CB -0.656 18.311 19.000 -0.054 0.000 0.810 119 A HN 0.758 nan 8.150 nan 0.000 0.445 120 S N 0.306 116.099 115.700 0.155 0.000 2.400 120 S HA -0.140 4.330 4.470 -0.000 0.000 0.232 120 S C 1.690 176.444 174.600 0.257 0.000 1.025 120 S CA 1.549 59.887 58.200 0.229 0.000 0.993 120 S CB -0.761 62.516 63.200 0.128 0.000 0.808 120 S HN 0.452 nan 8.310 nan 0.000 0.478 121 L N 0.719 122.067 121.223 0.209 0.000 2.456 121 L HA 0.029 4.369 4.340 -0.000 0.000 0.224 121 L C 2.326 179.293 176.870 0.161 0.000 1.148 121 L CA 0.966 55.915 54.840 0.182 0.000 0.825 121 L CB -0.677 41.486 42.059 0.172 0.000 0.937 121 L HN 0.493 nan 8.230 nan 0.000 0.450 122 H N -1.724 117.295 119.070 -0.085 0.000 2.555 122 H HA 0.010 4.566 4.556 -0.000 0.000 0.269 122 H C 1.289 176.226 175.328 -0.652 0.000 0.988 122 H CA 0.633 56.473 56.048 -0.346 0.000 1.178 122 H CB 0.397 29.904 29.762 -0.425 0.000 1.373 122 H HN 0.357 nan 8.280 nan 0.000 0.588 123 F N -0.332 119.640 119.950 0.037 0.000 2.667 123 F HA 0.427 4.955 4.527 0.000 0.000 0.288 123 F C 0.838 176.548 175.800 -0.150 0.000 1.086 123 F CA 0.012 57.974 58.000 -0.064 0.000 1.297 123 F CB 1.052 39.999 39.000 -0.088 0.000 1.059 123 F HN -0.042 nan 8.300 nan 0.000 0.624 124 A N 0.427 123.262 122.820 0.025 0.000 2.589 124 A HA 0.599 4.919 4.320 -0.000 0.000 0.296 124 A C -2.812 174.788 177.584 0.027 0.000 1.062 124 A CA -1.355 50.627 52.037 -0.092 0.000 0.686 124 A CB 0.641 19.395 19.000 -0.409 0.000 1.282 124 A HN -0.176 nan 8.150 nan 0.000 0.404 125 P HA 0.127 nan 4.420 nan 0.000 0.272 125 P C 0.845 178.221 177.300 0.128 0.000 1.240 125 P CA -0.237 62.910 63.100 0.079 0.000 0.791 125 P CB 0.474 32.216 31.700 0.071 0.000 0.978 126 M N 1.334 120.998 119.600 0.108 0.000 2.267 126 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 126 M C 1.784 178.160 176.300 0.126 0.000 1.063 126 M CA 1.691 57.060 55.300 0.115 0.000 1.090 126 M CB -1.111 31.543 32.600 0.090 0.000 1.392 126 M HN 0.385 nan 8.290 nan 0.000 0.422 127 E N -0.969 119.305 120.200 0.123 0.000 2.265 127 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 127 E C 0.438 177.112 176.600 0.124 0.000 0.996 127 E CA 0.453 56.916 56.400 0.105 0.000 0.832 127 E CB -1.005 28.747 29.700 0.088 0.000 0.756 127 E HN 0.494 nan 8.360 nan 0.000 0.491 128 F N 4.200 124.171 119.950 0.035 0.000 2.484 128 F HA 0.198 4.725 4.527 0.000 0.000 0.360 128 F C -2.012 173.805 175.800 0.030 0.000 1.101 128 F CA -2.636 55.385 58.000 0.034 0.000 1.251 128 F CB 0.703 39.729 39.000 0.043 0.000 1.132 128 F HN -0.166 nan 8.300 nan 0.000 0.570 129 P HA 0.164 nan 4.420 nan 0.000 0.281 129 P C -1.273 176.058 177.300 0.053 0.000 1.252 129 P CA -0.391 62.639 63.100 -0.116 0.000 0.778 129 P CB 1.207 32.769 31.700 -0.231 0.000 0.895 130 A N 4.110 126.984 122.820 0.090 0.000 2.981 130 A HA 0.270 4.590 4.320 -0.000 0.000 0.280 130 A C 0.218 177.830 177.584 0.046 0.000 1.743 130 A CA -0.257 51.839 52.037 0.098 0.000 1.430 130 A CB -0.918 18.116 19.000 0.057 0.000 1.085 130 A HN 0.472 nan 8.150 nan 0.000 0.597 131 V N 2.120 122.065 119.914 0.051 0.000 2.483 131 V HA 0.722 4.842 4.120 -0.000 0.000 0.295 131 V C 0.581 176.702 176.094 0.045 0.000 1.035 131 V CA -0.248 62.066 62.300 0.023 0.000 0.896 131 V CB 1.488 33.303 31.823 -0.015 0.000 0.986 131 V HN 0.961 nan 8.190 nan 0.000 0.447 132 A N 4.219 127.062 122.820 0.037 0.000 2.351 132 A HA 0.395 4.715 4.320 -0.000 0.000 0.257 132 A C 0.060 177.684 177.584 0.067 0.000 1.087 132 A CA -0.177 51.886 52.037 0.044 0.000 0.798 132 A CB 0.153 19.169 19.000 0.027 0.000 1.033 132 A HN 1.030 nan 8.150 nan 0.000 0.488 133 D N 0.149 120.592 120.400 0.071 0.000 2.424 133 D HA 0.087 4.726 4.640 -0.000 0.000 0.244 133 D C 0.693 177.056 176.300 0.106 0.000 1.134 133 D CA 0.085 54.143 54.000 0.096 0.000 0.881 133 D CB 0.145 40.994 40.800 0.082 0.000 1.191 133 D HN 0.397 nan 8.370 nan 0.000 0.445 134 F N 4.087 124.044 119.950 0.013 0.000 2.134 134 F HA -0.106 4.421 4.527 -0.001 0.000 0.299 134 F C 1.982 177.786 175.800 0.007 0.000 1.097 134 F CA 1.690 59.694 58.000 0.007 0.000 1.264 134 F CB -0.231 38.771 39.000 0.004 0.000 1.001 134 F HN 0.474 nan 8.300 nan 0.000 0.479 135 A N -0.490 122.323 122.820 -0.012 0.000 1.902 135 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 135 A C 2.318 179.812 177.584 -0.150 0.000 1.181 135 A CA 1.712 53.680 52.037 -0.115 0.000 0.623 135 A CB -1.655 17.359 19.000 0.025 0.000 0.818 135 A HN 0.571 nan 8.150 nan 0.000 0.443 136 C N -1.161 118.092 119.300 -0.079 0.000 2.446 136 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 136 C C 3.029 177.957 174.990 -0.102 0.000 1.275 136 C CA 1.495 60.474 59.018 -0.064 0.000 1.727 136 C CB -1.465 26.268 27.740 -0.011 0.000 2.010 136 C HN 0.639 nan 8.230 nan 0.000 0.486 137 T N 0.541 115.016 114.554 -0.132 0.000 2.777 137 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 137 T C 1.836 176.411 174.700 -0.208 0.000 1.040 137 T CA 2.051 64.069 62.100 -0.138 0.000 1.141 137 T CB -0.496 68.307 68.868 -0.108 0.000 0.868 137 T HN 0.575 nan 8.240 nan 0.000 0.444 138 T N 2.145 116.475 114.554 -0.374 0.000 2.684 138 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 138 T C 2.397 176.973 174.700 -0.206 0.000 1.036 138 T CA 1.297 63.171 62.100 -0.376 0.000 1.148 138 T CB -0.601 67.911 68.868 -0.594 0.000 0.863 138 T HN 0.436 nan 8.240 nan 0.000 0.436 139 A N 1.036 123.754 122.820 -0.170 0.000 1.908 139 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 139 A C 2.309 179.840 177.584 -0.088 0.000 1.181 139 A CA 1.292 53.265 52.037 -0.107 0.000 0.627 139 A CB -0.849 18.101 19.000 -0.083 0.000 0.818 139 A HN 0.486 nan 8.150 nan 0.000 0.445 140 L N -0.798 120.373 121.223 -0.086 0.000 2.093 140 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 140 L C 2.502 179.331 176.870 -0.068 0.000 1.085 140 L CA 0.885 55.684 54.840 -0.067 0.000 0.755 140 L CB -0.452 41.575 42.059 -0.054 0.000 0.904 140 L HN 0.242 nan 8.230 nan 0.000 0.435 141 V N -0.674 119.192 119.914 -0.079 0.000 2.358 141 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 141 V C 2.501 178.557 176.094 -0.064 0.000 1.047 141 V CA 1.485 63.744 62.300 -0.068 0.000 1.035 141 V CB -0.358 31.420 31.823 -0.075 0.000 0.658 141 V HN 0.383 nan 8.190 nan 0.000 0.452 142 E N 0.214 120.371 120.200 -0.071 0.000 2.152 142 E HA -0.081 4.268 4.350 -0.000 0.000 0.192 142 E C 2.305 178.872 176.600 -0.055 0.000 0.983 142 E CA 1.303 57.668 56.400 -0.059 0.000 0.818 142 E CB -0.458 29.207 29.700 -0.058 0.000 0.758 142 E HN 0.552 nan 8.360 nan 0.000 0.467 143 A N 1.298 124.081 122.820 -0.062 0.000 1.930 143 A HA -0.064 4.255 4.320 -0.000 0.000 0.217 143 A C 2.400 179.940 177.584 -0.073 0.000 1.175 143 A CA 1.827 53.826 52.037 -0.064 0.000 0.627 143 A CB -0.500 18.460 19.000 -0.066 0.000 0.815 143 A HN 0.253 nan 8.150 nan 0.000 0.443 144 A N -0.040 122.738 122.820 -0.071 0.000 1.908 144 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 144 A C 2.103 179.654 177.584 -0.056 0.000 1.181 144 A CA 1.875 53.869 52.037 -0.073 0.000 0.627 144 A CB -0.435 18.532 19.000 -0.054 0.000 0.818 144 A HN 0.542 nan 8.150 nan 0.000 0.445 145 K N -0.149 120.223 120.400 -0.047 0.000 2.148 145 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 145 K C 2.294 178.875 176.600 -0.032 0.000 1.050 145 K CA 1.400 57.666 56.287 -0.035 0.000 0.942 145 K CB -0.128 32.353 32.500 -0.033 0.000 0.724 145 K HN 0.451 nan 8.250 nan 0.000 0.446 146 S N 0.920 116.596 115.700 -0.040 0.000 2.371 146 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 146 S C 1.788 176.365 174.600 -0.038 0.000 1.029 146 S CA 0.747 58.925 58.200 -0.036 0.000 0.978 146 S CB -0.020 63.156 63.200 -0.039 0.000 0.833 146 S HN 0.145 nan 8.310 nan 0.000 0.466 147 I N 1.064 121.597 120.570 -0.062 0.000 2.546 147 I HA 0.094 4.264 4.170 -0.000 0.000 0.255 147 I C 1.384 177.484 176.117 -0.028 0.000 1.163 147 I CA 0.710 61.962 61.300 -0.079 0.000 1.457 147 I CB -1.967 35.920 38.000 -0.188 0.000 1.092 147 I HN 0.388 nan 8.210 nan 0.000 0.434 148 G N 1.679 110.472 108.800 -0.012 0.000 3.429 148 G HA2 0.170 4.130 3.960 -0.000 0.000 0.605 148 G HA3 0.170 4.130 3.960 -0.000 0.000 0.605 148 G C -0.273 174.700 174.900 0.122 0.000 0.973 148 G CA -0.035 45.089 45.100 0.039 0.000 0.774 148 G HN 0.812 nan 8.290 nan 0.000 0.422 149 A N 1.922 124.805 122.820 0.105 0.000 2.612 149 A HA 0.930 5.250 4.320 -0.000 0.000 0.293 149 A C 0.011 177.637 177.584 0.070 0.000 1.075 149 A CA 0.088 52.247 52.037 0.203 0.000 0.680 149 A CB 1.266 20.388 19.000 0.203 0.000 1.279 149 A HN 1.511 nan 8.150 nan 0.000 0.411 150 T N 1.988 116.576 114.554 0.058 0.000 2.723 150 T HA 0.501 4.851 4.350 -0.000 0.000 0.297 150 T C 0.024 174.693 174.700 -0.052 0.000 0.925 150 T CA 0.469 62.557 62.100 -0.021 0.000 1.030 150 T CB 0.403 69.275 68.868 0.006 0.000 0.905 150 T HN 0.691 nan 8.240 nan 0.000 0.502 151 T N 3.868 118.324 114.554 -0.163 0.000 2.885 151 T HA 0.434 4.784 4.350 -0.000 0.000 0.285 151 T C -1.125 173.368 174.700 -0.345 0.000 1.019 151 T CA -0.745 61.275 62.100 -0.134 0.000 1.010 151 T CB 0.614 69.443 68.868 -0.066 0.000 1.022 151 T HN 0.596 nan 8.240 nan 0.000 0.466 152 H N 1.920 120.997 119.070 0.012 0.000 2.679 152 H HA 0.561 5.117 4.556 0.000 0.000 0.360 152 H C -1.094 174.235 175.328 0.001 0.000 1.105 152 H CA -0.569 55.484 56.048 0.008 0.000 1.196 152 H CB 1.935 31.705 29.762 0.012 0.000 1.636 152 H HN 0.296 nan 8.280 nan 0.000 0.531 153 V N 1.949 121.924 119.914 0.101 0.000 2.487 153 V HA 0.728 4.848 4.120 -0.000 0.000 0.298 153 V C 0.461 176.586 176.094 0.050 0.000 1.028 153 V CA -0.240 62.092 62.300 0.053 0.000 0.860 153 V CB 1.445 33.281 31.823 0.023 0.000 0.991 153 V HN 1.100 nan 8.190 nan 0.000 0.427 154 G N 3.030 111.848 108.800 0.031 0.000 2.360 154 G HA2 0.405 4.365 3.960 -0.000 0.000 0.276 154 G HA3 0.405 4.365 3.960 -0.000 0.000 0.276 154 G C -1.486 173.411 174.900 -0.006 0.000 1.256 154 G CA -0.414 44.696 45.100 0.017 0.000 0.890 154 G HN 0.525 nan 8.290 nan 0.000 0.486 155 V N 0.764 120.665 119.914 -0.022 0.000 2.567 155 V HA 0.646 4.766 4.120 -0.000 0.000 0.289 155 V C 0.316 176.356 176.094 -0.090 0.000 1.049 155 V CA -0.085 62.183 62.300 -0.052 0.000 0.969 155 V CB 1.322 33.113 31.823 -0.054 0.000 0.995 155 V HN 0.779 nan 8.190 nan 0.000 0.471 156 T N 3.362 117.849 114.554 -0.112 0.000 2.856 156 T HA 0.664 5.014 4.350 -0.000 0.000 0.283 156 T C -0.093 174.474 174.700 -0.222 0.000 1.008 156 T CA -0.304 61.709 62.100 -0.146 0.000 0.997 156 T CB 1.685 70.500 68.868 -0.088 0.000 0.992 156 T HN 0.917 nan 8.240 nan 0.000 0.454 157 A N 2.066 124.693 122.820 -0.322 0.000 2.276 157 A HA 0.624 4.944 4.320 -0.000 0.000 0.300 157 A C 0.335 177.837 177.584 -0.136 0.000 1.235 157 A CA -0.462 51.341 52.037 -0.391 0.000 0.867 157 A CB 0.423 18.987 19.000 -0.726 0.000 1.137 157 A HN 0.629 nan 8.150 nan 0.000 0.527 158 S N 2.066 117.704 115.700 -0.103 0.000 2.448 158 S HA 0.504 4.974 4.470 -0.000 0.000 0.320 158 S C -0.044 174.557 174.600 0.003 0.000 1.071 158 S CA -0.320 57.865 58.200 -0.026 0.000 1.113 158 S CB 0.318 63.499 63.200 -0.031 0.000 0.972 158 S HN 0.923 nan 8.310 nan 0.000 0.465 159 S N 3.239 118.946 115.700 0.012 0.000 2.509 159 S HA 0.352 4.822 4.470 -0.000 0.000 0.297 159 S C 0.427 175.006 174.600 -0.036 0.000 1.118 159 S CA -0.643 57.541 58.200 -0.027 0.000 1.074 159 S CB 1.105 64.228 63.200 -0.128 0.000 1.038 159 S HN 0.719 nan 8.310 nan 0.000 0.498 160 D N 1.983 122.369 120.400 -0.024 0.000 2.363 160 D HA 0.100 4.740 4.640 -0.000 0.000 0.220 160 D C 0.751 177.034 176.300 -0.028 0.000 0.994 160 D CA 0.796 54.789 54.000 -0.011 0.000 0.890 160 D CB 0.194 41.006 40.800 0.020 0.000 0.906 160 D HN 0.712 nan 8.370 nan 0.000 0.530 161 T N -4.007 110.495 114.554 -0.087 0.000 2.916 161 T HA 0.303 4.653 4.350 -0.000 0.000 0.292 161 T C 0.495 175.127 174.700 -0.114 0.000 1.055 161 T CA -0.883 61.178 62.100 -0.065 0.000 1.009 161 T CB 1.259 70.083 68.868 -0.073 0.000 1.118 161 T HN -0.121 nan 8.240 nan 0.000 0.497 162 F N -0.005 119.807 119.950 -0.229 0.000 2.335 162 F HA 0.204 4.731 4.527 -0.000 0.000 0.296 162 F C 0.995 176.457 175.800 -0.564 0.000 1.091 162 F CA 0.695 58.441 58.000 -0.423 0.000 1.399 162 F CB 0.019 38.705 39.000 -0.525 0.000 1.067 162 F HN 0.688 nan 8.300 nan 0.000 0.520 163 Y N 0.490 120.738 120.300 -0.085 0.000 2.344 163 Y HA 0.150 4.700 4.550 0.000 0.000 0.261 163 Y C -0.529 175.196 175.900 -0.293 0.000 1.080 163 Y CA 0.306 58.313 58.100 -0.155 0.000 1.151 163 Y CB -1.827 36.628 38.460 -0.008 0.000 1.059 163 Y HN -0.233 nan 8.280 nan 0.000 0.490 164 P HA -0.077 nan 4.420 nan 0.000 0.219 164 P C 1.476 178.496 177.300 -0.467 0.000 1.150 164 P CA 2.105 65.070 63.100 -0.226 0.000 0.814 164 P CB -0.224 31.411 31.700 -0.108 0.000 0.787 165 G N 0.100 108.501 108.800 -0.666 0.000 2.471 165 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 165 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 165 G C 1.314 175.753 174.900 -0.768 0.000 1.125 165 G CA 0.293 44.709 45.100 -1.140 0.000 0.775 165 G HN 0.377 nan 8.290 nan 0.000 0.548 166 Q N -0.498 118.846 119.800 -0.759 0.000 2.188 166 Q HA 0.227 4.567 4.340 -0.000 0.000 0.212 166 Q C 0.018 175.678 176.000 -0.567 0.000 0.846 166 Q CA -0.235 54.878 55.803 -1.150 0.000 0.989 166 Q CB 0.460 28.376 28.738 -1.370 0.000 1.114 166 Q HN 0.593 nan 8.270 nan 0.000 0.488 167 E N 1.710 121.704 120.200 -0.344 0.000 2.269 167 E HA -0.233 4.117 4.350 -0.000 0.000 0.223 167 E C -0.951 175.482 176.600 -0.279 0.000 1.244 167 E CA 0.111 56.367 56.400 -0.241 0.000 0.713 167 E CB -0.346 29.362 29.700 0.015 0.000 1.178 167 E HN 0.351 nan 8.360 nan 0.000 0.370 168 R N 0.173 120.491 120.500 -0.302 0.000 2.308 168 R HA 0.192 4.532 4.340 -0.000 0.000 0.305 168 R C 0.247 176.417 176.300 -0.217 0.000 1.053 168 R CA -0.148 55.864 56.100 -0.148 0.000 0.957 168 R CB 0.472 30.748 30.300 -0.039 0.000 1.022 168 R HN 0.219 nan 8.270 nan 0.000 0.461 169 Y N -0.259 120.071 120.300 0.050 0.000 2.449 169 Y HA 0.081 4.630 4.550 -0.000 0.000 0.254 169 Y C 0.268 176.190 175.900 0.037 0.000 1.140 169 Y CA -0.147 57.976 58.100 0.039 0.000 1.272 169 Y CB 0.659 39.133 38.460 0.023 0.000 1.114 169 Y HN 0.457 nan 8.280 nan 0.000 0.525 170 D N 1.443 121.949 120.400 0.177 0.000 2.801 170 D HA 0.083 4.723 4.640 -0.000 0.000 0.232 170 D C 0.375 176.725 176.300 0.083 0.000 1.128 170 D CA 0.328 54.406 54.000 0.129 0.000 1.003 170 D CB -0.205 40.675 40.800 0.133 0.000 1.110 170 D HN 0.254 nan 8.370 nan 0.000 0.477 171 T N -3.719 110.855 114.554 0.033 0.000 2.831 171 T HA 0.198 4.548 4.350 -0.000 0.000 0.287 171 T C 1.024 175.720 174.700 -0.007 0.000 1.070 171 T CA -0.855 61.212 62.100 -0.054 0.000 1.010 171 T CB 0.874 69.689 68.868 -0.089 0.000 1.264 171 T HN 0.094 nan 8.240 nan 0.000 0.532 172 Y N 1.399 121.625 120.300 -0.123 0.000 2.128 172 Y HA -0.165 4.384 4.550 -0.000 0.000 0.284 172 Y C 2.726 178.603 175.900 -0.038 0.000 1.154 172 Y CA 2.730 60.784 58.100 -0.076 0.000 1.149 172 Y CB -0.242 38.164 38.460 -0.089 0.000 0.976 172 Y HN 0.750 nan 8.280 nan 0.000 0.505 173 S N -1.274 114.353 115.700 -0.122 0.000 2.458 173 S HA 0.184 4.654 4.470 -0.000 0.000 0.223 173 S C 1.826 176.371 174.600 -0.091 0.000 1.019 173 S CA 0.542 58.636 58.200 -0.176 0.000 0.937 173 S CB -0.236 62.959 63.200 -0.008 0.000 0.788 173 S HN 0.967 nan 8.310 nan 0.000 0.511 174 G N 2.116 110.904 108.800 -0.019 0.000 2.155 174 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 174 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 174 G C 0.047 175.044 174.900 0.162 0.000 0.983 174 G CA 0.502 45.643 45.100 0.069 0.000 0.676 174 G HN 1.019 nan 8.290 nan 0.000 0.528 175 R N -1.380 119.178 120.500 0.097 0.000 2.873 175 R HA 0.841 5.181 4.340 -0.000 0.000 0.264 175 R C -1.024 175.304 176.300 0.046 0.000 1.026 175 R CA -0.990 55.190 56.100 0.134 0.000 1.002 175 R CB 2.148 32.500 30.300 0.086 0.000 1.174 175 R HN 0.273 nan 8.270 nan 0.000 0.488 176 V N 2.215 122.172 119.914 0.072 0.000 2.577 176 V HA 0.238 4.358 4.120 -0.000 0.000 0.303 176 V C -0.110 176.045 176.094 0.101 0.000 1.042 176 V CA -1.061 61.239 62.300 -0.000 0.000 0.872 176 V CB 1.799 33.516 31.823 -0.177 0.000 0.998 176 V HN 0.697 nan 8.190 nan 0.000 0.423 177 V N 5.784 125.771 119.914 0.123 0.000 3.032 177 V HA 0.036 4.156 4.120 -0.000 0.000 0.307 177 V C 1.870 178.031 176.094 0.112 0.000 1.097 177 V CA 0.841 63.216 62.300 0.125 0.000 1.191 177 V CB 0.883 32.796 31.823 0.150 0.000 0.964 177 V HN 0.978 nan 8.190 nan 0.000 0.494 178 R N 3.595 124.131 120.500 0.061 0.000 2.134 178 R HA -0.231 4.109 4.340 -0.000 0.000 0.248 178 R C 2.312 178.597 176.300 -0.025 0.000 1.143 178 R CA 2.573 58.688 56.100 0.025 0.000 0.957 178 R CB -0.383 29.921 30.300 0.006 0.000 0.867 178 R HN 0.839 nan 8.270 nan 0.000 0.441 179 R N -0.672 119.772 120.500 -0.094 0.000 2.139 179 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 179 R C 1.324 177.379 176.300 -0.409 0.000 1.145 179 R CA 1.957 57.877 56.100 -0.299 0.000 0.976 179 R CB -0.165 29.858 30.300 -0.462 0.000 0.866 179 R HN 0.325 nan 8.270 nan 0.000 0.449 180 F N 0.136 120.108 119.950 0.037 0.000 2.704 180 F HA 0.269 4.796 4.527 -0.000 0.000 0.304 180 F C 0.409 176.223 175.800 0.023 0.000 1.094 180 F CA -0.405 57.619 58.000 0.041 0.000 1.275 180 F CB 0.509 39.535 39.000 0.043 0.000 1.073 180 F HN -0.301 nan 8.300 nan 0.000 0.586 181 K N 0.887 121.381 120.400 0.156 0.000 2.412 181 K HA 0.244 4.564 4.320 -0.000 0.000 0.284 181 K C 1.120 177.770 176.600 0.084 0.000 1.046 181 K CA 0.809 57.189 56.287 0.155 0.000 0.999 181 K CB 0.412 32.991 32.500 0.132 0.000 0.941 181 K HN 0.358 nan 8.250 nan 0.000 0.474 182 G N 1.861 110.725 108.800 0.108 0.000 2.184 182 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 182 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 182 G C 0.952 175.822 174.900 -0.050 0.000 0.975 182 G CA 0.854 45.972 45.100 0.030 0.000 0.642 182 G HN 0.678 nan 8.290 nan 0.000 0.536 183 S N -0.657 115.024 115.700 -0.032 0.000 2.406 183 S HA 0.067 4.537 4.470 -0.000 0.000 0.228 183 S C 2.258 176.697 174.600 -0.268 0.000 1.020 183 S CA 1.573 59.631 58.200 -0.237 0.000 0.965 183 S CB -0.258 62.955 63.200 0.022 0.000 0.798 183 S HN 0.698 nan 8.310 nan 0.000 0.488 184 M N 1.458 121.110 119.600 0.087 0.000 2.117 184 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 184 M C 2.453 178.796 176.300 0.073 0.000 1.065 184 M CA 2.043 57.477 55.300 0.223 0.000 1.114 184 M CB -0.252 32.515 32.600 0.279 0.000 1.361 184 M HN 0.342 nan 8.290 nan 0.000 0.408 185 E N 0.605 120.811 120.200 0.010 0.000 2.110 185 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 185 E C 1.569 178.130 176.600 -0.065 0.000 0.988 185 E CA 1.669 58.062 56.400 -0.012 0.000 0.804 185 E CB -0.168 29.523 29.700 -0.014 0.000 0.745 185 E HN 0.684 nan 8.360 nan 0.000 0.458 186 E N -0.488 119.599 120.200 -0.189 0.000 2.031 186 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 186 E C 2.048 178.554 176.600 -0.156 0.000 0.994 186 E CA 1.555 57.790 56.400 -0.274 0.000 0.800 186 E CB -0.343 29.041 29.700 -0.526 0.000 0.752 186 E HN 0.415 nan 8.360 nan 0.000 0.447 187 W N 1.287 122.591 121.300 0.007 0.000 2.363 187 W HA -0.158 4.502 4.660 -0.000 0.000 0.296 187 W C 2.550 179.036 176.519 -0.055 0.000 1.212 187 W CA 0.296 57.618 57.345 -0.038 0.000 1.260 187 W CB -0.128 29.271 29.460 -0.101 0.000 1.131 187 W HN 0.176 nan 8.180 nan 0.000 0.530 188 Q N 0.863 120.750 119.800 0.146 0.000 2.061 188 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 188 Q C 2.387 178.420 176.000 0.055 0.000 0.984 188 Q CA 2.037 57.882 55.803 0.070 0.000 0.846 188 Q CB -0.405 28.359 28.738 0.042 0.000 0.902 188 Q HN 0.263 nan 8.270 nan 0.000 0.421 189 A N 0.157 123.002 122.820 0.042 0.000 2.067 189 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 189 A C 1.797 179.410 177.584 0.048 0.000 1.158 189 A CA 1.086 53.142 52.037 0.031 0.000 0.661 189 A CB -0.302 18.703 19.000 0.008 0.000 0.801 189 A HN 0.440 nan 8.150 nan 0.000 0.452 190 M N -1.379 118.271 119.600 0.083 0.000 2.561 190 M HA 0.172 4.651 4.480 -0.000 0.000 0.238 190 M C 1.320 177.670 176.300 0.083 0.000 1.131 190 M CA 0.765 56.126 55.300 0.101 0.000 1.046 190 M CB 0.302 33.011 32.600 0.182 0.000 1.532 190 M HN 0.604 nan 8.290 nan 0.000 0.497 191 G N 0.544 109.383 108.800 0.065 0.000 2.157 191 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.248 191 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.248 191 G C 0.077 174.986 174.900 0.016 0.000 0.979 191 G CA -0.220 44.903 45.100 0.038 0.000 0.650 191 G HN 0.298 nan 8.290 nan 0.000 0.529 192 V N 2.017 121.944 119.914 0.022 0.000 2.599 192 V HA 0.190 4.310 4.120 -0.000 0.000 0.300 192 V C 1.875 177.919 176.094 -0.084 0.000 1.034 192 V CA 1.137 63.407 62.300 -0.050 0.000 1.115 192 V CB 1.157 32.928 31.823 -0.086 0.000 0.934 192 V HN 0.401 nan 8.190 nan 0.000 0.485 193 M N 3.222 122.761 119.600 -0.102 0.000 2.334 193 M HA 0.106 4.586 4.480 -0.000 0.000 0.266 193 M C 0.652 176.874 176.300 -0.130 0.000 1.082 193 M CA 0.948 56.186 55.300 -0.103 0.000 1.141 193 M CB -0.046 32.508 32.600 -0.078 0.000 1.380 193 M HN 0.964 nan 8.290 nan 0.000 0.440 194 N N -1.653 116.939 118.700 -0.180 0.000 3.348 194 N HA 0.135 4.875 4.740 -0.000 0.000 0.233 194 N C -2.032 173.327 175.510 -0.253 0.000 1.440 194 N CA -0.669 52.280 53.050 -0.168 0.000 0.887 194 N CB 1.115 39.560 38.487 -0.071 0.000 1.410 194 N HN -0.091 nan 8.380 nan 0.000 0.502 195 Y N -0.212 120.036 120.300 -0.085 0.000 2.409 195 Y HA 0.511 5.061 4.550 0.000 0.000 0.339 195 Y C 0.384 176.227 175.900 -0.095 0.000 1.033 195 Y CA -0.102 57.931 58.100 -0.113 0.000 1.094 195 Y CB 1.641 40.015 38.460 -0.143 0.000 1.210 195 Y HN 0.805 nan 8.280 nan 0.000 0.456 196 E N -0.122 120.135 120.200 0.095 0.000 2.391 196 E HA 0.517 4.867 4.350 -0.000 0.000 0.256 196 E C -0.987 175.630 176.600 0.030 0.000 0.975 196 E CA -0.753 55.676 56.400 0.048 0.000 0.881 196 E CB 1.158 30.875 29.700 0.029 0.000 1.728 196 E HN 0.465 nan 8.360 nan 0.000 0.446 197 M N -0.590 119.023 119.600 0.022 0.000 2.289 197 M HA 0.331 4.811 4.480 -0.000 0.000 0.335 197 M C -0.100 176.203 176.300 0.006 0.000 0.961 197 M CA 0.200 55.507 55.300 0.012 0.000 1.018 197 M CB 0.684 33.298 32.600 0.023 0.000 1.678 197 M HN 0.480 nan 8.290 nan 0.000 0.589 198 E N -0.500 119.701 120.200 0.002 0.000 2.536 198 E HA 0.072 4.422 4.350 -0.000 0.000 0.220 198 E C 1.831 178.420 176.600 -0.018 0.000 0.876 198 E CA 0.530 56.926 56.400 -0.006 0.000 1.190 198 E CB 0.404 30.104 29.700 -0.001 0.000 1.191 198 E HN 0.311 nan 8.360 nan 0.000 0.557 199 S N 0.626 116.317 115.700 -0.015 0.000 2.387 199 S HA -0.017 4.453 4.470 -0.000 0.000 0.226 199 S C 2.222 176.807 174.600 -0.026 0.000 1.026 199 S CA 0.826 59.013 58.200 -0.022 0.000 0.972 199 S CB -0.206 62.983 63.200 -0.018 0.000 0.814 199 S HN 0.205 nan 8.310 nan 0.000 0.477 200 A N 1.895 124.703 122.820 -0.019 0.000 1.883 200 A HA -0.056 4.263 4.320 -0.000 0.000 0.217 200 A C 2.435 180.013 177.584 -0.010 0.000 1.186 200 A CA 2.253 54.286 52.037 -0.006 0.000 0.624 200 A CB -1.758 17.245 19.000 0.004 0.000 0.822 200 A HN 0.581 nan 8.150 nan 0.000 0.444 201 T N 0.056 114.596 114.554 -0.024 0.000 2.674 201 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 201 T C 1.882 176.489 174.700 -0.156 0.000 1.039 201 T CA 1.534 63.599 62.100 -0.058 0.000 1.150 201 T CB -0.492 68.352 68.868 -0.040 0.000 0.864 201 T HN 0.363 nan 8.240 nan 0.000 0.427 202 L N 1.098 122.239 121.223 -0.137 0.000 1.990 202 L HA -0.068 4.272 4.340 -0.000 0.000 0.213 202 L C 2.224 178.994 176.870 -0.166 0.000 1.072 202 L CA 1.755 56.483 54.840 -0.186 0.000 0.755 202 L CB -0.745 41.242 42.059 -0.119 0.000 0.889 202 L HN 0.257 nan 8.230 nan 0.000 0.432 203 L N -1.327 119.847 121.223 -0.081 0.000 2.046 203 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 203 L C 2.370 179.234 176.870 -0.011 0.000 1.077 203 L CA 1.737 56.559 54.840 -0.030 0.000 0.747 203 L CB -1.149 40.913 42.059 0.006 0.000 0.896 203 L HN 0.321 nan 8.230 nan 0.000 0.432 204 T N 0.495 115.039 114.554 -0.017 0.000 2.737 204 T HA -0.195 4.155 4.350 -0.000 0.000 0.265 204 T C 1.867 176.479 174.700 -0.145 0.000 1.038 204 T CA 1.815 63.928 62.100 0.023 0.000 1.144 204 T CB -0.212 68.692 68.868 0.060 0.000 0.866 204 T HN 0.436 nan 8.240 nan 0.000 0.434 205 M N 0.276 119.652 119.600 -0.374 0.000 2.229 205 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 205 M C 2.232 178.290 176.300 -0.403 0.000 1.063 205 M CA 1.504 56.368 55.300 -0.727 0.000 1.114 205 M CB -1.068 30.623 32.600 -1.516 0.000 1.387 205 M HN 0.175 nan 8.290 nan 0.000 0.420 206 C N 1.434 120.569 119.300 -0.274 0.000 2.476 206 C HA 0.134 4.594 4.460 -0.000 0.000 0.278 206 C C 3.276 178.256 174.990 -0.017 0.000 1.274 206 C CA 1.036 59.973 59.018 -0.134 0.000 1.713 206 C CB -1.222 26.465 27.740 -0.088 0.000 2.039 206 C HN 0.766 nan 8.230 nan 0.000 0.484 207 A N 0.960 123.804 122.820 0.040 0.000 2.019 207 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 207 A C 2.131 179.832 177.584 0.195 0.000 1.164 207 A CA 2.063 54.199 52.037 0.164 0.000 0.644 207 A CB -0.550 18.619 19.000 0.280 0.000 0.805 207 A HN 0.716 nan 8.150 nan 0.000 0.449 208 S N -2.034 113.670 115.700 0.006 0.000 2.556 208 S HA 0.180 4.650 4.470 -0.000 0.000 0.216 208 S C 0.951 175.523 174.600 -0.047 0.000 0.970 208 S CA 0.114 58.231 58.200 -0.138 0.000 0.912 208 S CB 0.133 63.034 63.200 -0.499 0.000 0.790 208 S HN 0.606 nan 8.310 nan 0.000 0.504 209 Q N 0.218 120.011 119.800 -0.011 0.000 2.086 209 Q HA 0.312 4.652 4.340 -0.000 0.000 0.220 209 Q C 0.693 176.715 176.000 0.037 0.000 0.792 209 Q CA 0.139 55.949 55.803 0.011 0.000 1.062 209 Q CB 1.097 29.832 28.738 -0.005 0.000 1.198 209 Q HN 0.676 nan 8.270 nan 0.000 0.466 210 G N 1.477 110.309 108.800 0.053 0.000 2.153 210 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 210 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 210 G C 0.007 174.953 174.900 0.077 0.000 0.994 210 G CA 0.229 45.368 45.100 0.064 0.000 0.698 210 G HN 0.254 nan 8.290 nan 0.000 0.521 211 L N -0.358 120.917 121.223 0.086 0.000 2.344 211 L HA 0.638 4.978 4.340 -0.000 0.000 0.272 211 L C 1.006 177.959 176.870 0.139 0.000 1.035 211 L CA -1.106 53.819 54.840 0.142 0.000 0.807 211 L CB 1.187 43.364 42.059 0.197 0.000 1.237 211 L HN 0.038 nan 8.230 nan 0.000 0.442 212 R N 1.654 122.251 120.500 0.161 0.000 2.312 212 R HA 0.736 5.076 4.340 -0.000 0.000 0.311 212 R C -0.723 175.686 176.300 0.182 0.000 1.004 212 R CA -0.457 55.721 56.100 0.131 0.000 0.902 212 R CB 1.570 31.920 30.300 0.084 0.000 1.073 212 R HN 0.720 nan 8.270 nan 0.000 0.457 213 A N 1.548 124.445 122.820 0.129 0.000 2.435 213 A HA 0.829 5.149 4.320 -0.000 0.000 0.304 213 A C -0.688 176.937 177.584 0.069 0.000 1.064 213 A CA -0.667 51.445 52.037 0.125 0.000 0.727 213 A CB 2.193 21.241 19.000 0.080 0.000 1.284 213 A HN 0.760 nan 8.150 nan 0.000 0.415 214 G N 0.012 108.848 108.800 0.060 0.000 2.642 214 G HA2 0.650 4.610 3.960 -0.000 0.000 0.293 214 G HA3 0.650 4.610 3.960 -0.000 0.000 0.293 214 G C -1.140 173.775 174.900 0.025 0.000 1.341 214 G CA -0.493 44.623 45.100 0.026 0.000 0.916 214 G HN 0.883 nan 8.290 nan 0.000 0.474 215 M N 1.486 121.092 119.600 0.010 0.000 2.378 215 M HA 0.639 5.119 4.480 -0.000 0.000 0.289 215 M C -1.927 174.375 176.300 0.003 0.000 1.136 215 M CA -0.866 54.439 55.300 0.009 0.000 0.917 215 M CB 2.279 34.883 32.600 0.007 0.000 1.669 215 M HN 0.563 nan 8.290 nan 0.000 0.461 216 V N 3.880 123.796 119.914 0.004 0.000 2.876 216 V HA 1.024 5.144 4.120 -0.000 0.000 0.312 216 V C -1.506 174.595 176.094 0.011 0.000 1.085 216 V CA -0.142 62.160 62.300 0.004 0.000 0.945 216 V CB 2.009 33.828 31.823 -0.007 0.000 1.017 216 V HN 1.029 nan 8.190 nan 0.000 0.428 217 A N 3.689 126.520 122.820 0.019 0.000 2.549 217 A HA 0.908 5.228 4.320 -0.000 0.000 0.297 217 A C -0.251 177.356 177.584 0.039 0.000 1.061 217 A CA -0.141 51.911 52.037 0.025 0.000 0.690 217 A CB 1.838 20.851 19.000 0.022 0.000 1.287 217 A HN 1.565 nan 8.150 nan 0.000 0.402 218 G N -0.024 108.801 108.800 0.043 0.000 2.367 218 G HA2 0.528 4.488 3.960 -0.000 0.000 0.314 218 G HA3 0.528 4.488 3.960 -0.000 0.000 0.314 218 G C -0.587 174.341 174.900 0.045 0.000 1.130 218 G CA -0.373 44.761 45.100 0.057 0.000 0.864 218 G HN 0.904 nan 8.290 nan 0.000 0.486 219 V N 3.663 123.605 119.914 0.047 0.000 2.427 219 V HA 0.116 4.236 4.120 -0.000 0.000 0.268 219 V C 1.390 177.500 176.094 0.028 0.000 1.046 219 V CA -0.105 62.215 62.300 0.032 0.000 0.970 219 V CB 0.799 32.638 31.823 0.027 0.000 1.001 219 V HN 0.765 nan 8.190 nan 0.000 0.476 220 I N 3.302 123.888 120.570 0.026 0.000 3.941 220 I HA 0.479 4.649 4.170 -0.000 0.000 0.321 220 I C 0.320 176.450 176.117 0.022 0.000 1.284 220 I CA 0.430 61.745 61.300 0.024 0.000 1.226 220 I CB 0.966 38.984 38.000 0.029 0.000 1.045 220 I HN 0.434 nan 8.210 nan 0.000 0.420 221 V N 1.242 121.168 119.914 0.020 0.000 3.167 221 V HA 0.442 4.562 4.120 -0.000 0.000 0.293 221 V C -1.946 174.153 176.094 0.008 0.000 1.379 221 V CA -0.638 61.671 62.300 0.016 0.000 1.019 221 V CB 2.315 34.152 31.823 0.022 0.000 1.115 221 V HN 0.368 nan 8.190 nan 0.000 0.442 222 N N 4.338 123.040 118.700 0.003 0.000 2.407 222 N HA 0.436 5.176 4.740 -0.000 0.000 0.277 222 N C 0.631 176.142 175.510 0.001 0.000 0.995 222 N CA -0.611 52.436 53.050 -0.005 0.000 0.903 222 N CB 1.970 40.446 38.487 -0.018 0.000 1.218 222 N HN 0.644 nan 8.380 nan 0.000 0.487 223 R N 0.944 121.451 120.500 0.011 0.000 2.237 223 R HA -0.047 4.293 4.340 -0.000 0.000 0.219 223 R C 1.279 177.590 176.300 0.018 0.000 1.080 223 R CA 1.202 57.316 56.100 0.023 0.000 0.995 223 R CB -0.496 29.836 30.300 0.054 0.000 0.875 223 R HN 0.704 nan 8.270 nan 0.000 0.462 224 T N -3.245 111.309 114.554 0.000 0.000 3.044 224 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 224 T C 0.863 175.552 174.700 -0.019 0.000 1.081 224 T CA -0.099 61.994 62.100 -0.011 0.000 1.040 224 T CB 0.445 69.293 68.868 -0.034 0.000 0.962 224 T HN 0.094 nan 8.240 nan 0.000 0.506 225 Q N 0.510 120.299 119.800 -0.017 0.000 2.212 225 Q HA 0.413 4.753 4.340 -0.000 0.000 0.238 225 Q C 0.907 176.904 176.000 -0.004 0.000 0.955 225 Q CA -0.552 55.241 55.803 -0.016 0.000 0.906 225 Q CB 1.372 30.099 28.738 -0.018 0.000 1.215 225 Q HN 0.297 nan 8.270 nan 0.000 0.478 226 Q N 0.199 119.997 119.800 -0.003 0.000 2.226 226 Q HA 0.004 4.344 4.340 -0.000 0.000 0.199 226 Q C -0.367 175.637 176.000 0.006 0.000 0.945 226 Q CA 0.623 56.428 55.803 0.003 0.000 0.861 226 Q CB 0.590 29.329 28.738 0.002 0.000 0.953 226 Q HN 0.525 nan 8.270 nan 0.000 0.490 227 E N 1.375 121.578 120.200 0.004 0.000 2.194 227 E HA 0.203 4.553 4.350 -0.000 0.000 0.284 227 E C -0.824 175.781 176.600 0.009 0.000 1.035 227 E CA -0.133 56.271 56.400 0.007 0.000 0.836 227 E CB 1.016 30.718 29.700 0.005 0.000 1.070 227 E HN 0.190 nan 8.360 nan 0.000 0.401 228 I N 5.714 126.291 120.570 0.012 0.000 2.312 228 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 228 I C -1.870 174.255 176.117 0.013 0.000 1.031 228 I CA -2.086 59.224 61.300 0.016 0.000 1.293 228 I CB 0.426 38.439 38.000 0.022 0.000 1.403 228 I HN 0.250 nan 8.210 nan 0.000 0.484 229 P HA 0.059 nan 4.420 nan 0.000 0.269 229 P C -0.945 176.361 177.300 0.010 0.000 1.215 229 P CA -0.360 62.745 63.100 0.009 0.000 0.780 229 P CB 0.252 31.957 31.700 0.008 0.000 0.898 230 N N 0.213 118.917 118.700 0.007 0.000 2.467 230 N HA 0.252 4.992 4.740 -0.000 0.000 0.262 230 N C 0.908 176.422 175.510 0.006 0.000 1.234 230 N CA -0.264 52.790 53.050 0.007 0.000 0.952 230 N CB -0.032 38.458 38.487 0.004 0.000 1.158 230 N HN 0.324 nan 8.380 nan 0.000 0.463 231 A N 0.085 122.909 122.820 0.006 0.000 2.076 231 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 231 A C 1.786 179.371 177.584 0.001 0.000 1.160 231 A CA 1.121 53.161 52.037 0.004 0.000 0.653 231 A CB -0.579 18.423 19.000 0.003 0.000 0.801 231 A HN 0.745 nan 8.150 nan 0.000 0.455 232 E N -1.055 119.145 120.200 0.000 0.000 2.028 232 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 232 E C 2.108 178.707 176.600 -0.003 0.000 0.984 232 E CA 1.660 58.059 56.400 -0.002 0.000 0.800 232 E CB -0.953 28.745 29.700 -0.002 0.000 0.758 232 E HN 0.527 nan 8.360 nan 0.000 0.448 233 T N 0.323 114.876 114.554 -0.003 0.000 3.072 233 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 233 T C 1.759 176.456 174.700 -0.004 0.000 1.127 233 T CA 0.527 62.624 62.100 -0.006 0.000 1.107 233 T CB -0.086 68.777 68.868 -0.007 0.000 0.910 233 T HN 0.023 nan 8.240 nan 0.000 0.513 234 M N -0.009 119.592 119.600 0.001 0.000 2.319 234 M HA 0.048 4.528 4.480 -0.000 0.000 0.265 234 M C 2.175 178.478 176.300 0.006 0.000 1.068 234 M CA 0.939 56.243 55.300 0.006 0.000 1.118 234 M CB 0.009 32.615 32.600 0.010 0.000 1.395 234 M HN 0.041 nan 8.290 nan 0.000 0.435 235 K N 0.368 120.769 120.400 0.002 0.000 2.103 235 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 235 K C 1.795 178.398 176.600 0.006 0.000 1.052 235 K CA 1.227 57.515 56.287 0.001 0.000 0.945 235 K CB -0.490 32.008 32.500 -0.004 0.000 0.722 235 K HN 0.457 nan 8.250 nan 0.000 0.443 236 Q N 0.668 120.470 119.800 0.002 0.000 2.119 236 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 236 Q C 1.604 177.615 176.000 0.018 0.000 0.972 236 Q CA 1.682 57.487 55.803 0.003 0.000 0.847 236 Q CB 0.051 28.780 28.738 -0.016 0.000 0.903 236 Q HN 0.240 nan 8.270 nan 0.000 0.433 237 T N 0.627 115.188 114.554 0.012 0.000 2.746 237 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 237 T C 1.444 176.189 174.700 0.074 0.000 1.039 237 T CA 1.473 63.594 62.100 0.035 0.000 1.142 237 T CB -0.233 68.649 68.868 0.023 0.000 0.866 237 T HN 0.414 nan 8.240 nan 0.000 0.444 238 E N 0.838 121.065 120.200 0.044 0.000 2.023 238 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 238 E C 2.427 179.053 176.600 0.044 0.000 1.003 238 E CA 1.481 57.902 56.400 0.035 0.000 0.809 238 E CB -0.115 29.594 29.700 0.014 0.000 0.755 238 E HN 0.376 nan 8.360 nan 0.000 0.449 239 S N -0.305 115.420 115.700 0.042 0.000 2.407 239 S HA -0.244 4.226 4.470 -0.000 0.000 0.235 239 S C 1.691 176.336 174.600 0.075 0.000 1.036 239 S CA 1.618 59.843 58.200 0.041 0.000 1.013 239 S CB -0.496 62.726 63.200 0.036 0.000 0.820 239 S HN 0.387 nan 8.310 nan 0.000 0.476 240 H N 1.517 120.581 119.070 -0.011 0.000 2.307 240 H HA 0.178 4.734 4.556 -0.000 0.000 0.303 240 H C 2.238 177.561 175.328 -0.009 0.000 1.073 240 H CA 1.508 57.551 56.048 -0.008 0.000 1.338 240 H CB -0.681 29.079 29.762 -0.003 0.000 1.389 240 H HN 0.312 nan 8.280 nan 0.000 0.503 241 A N -0.082 122.775 122.820 0.062 0.000 1.908 241 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 241 A C 2.680 180.243 177.584 -0.035 0.000 1.181 241 A CA 1.776 53.810 52.037 -0.004 0.000 0.627 241 A CB -1.018 18.000 19.000 0.031 0.000 0.818 241 A HN 0.316 nan 8.150 nan 0.000 0.445 242 V N 0.257 120.159 119.914 -0.019 0.000 2.287 242 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 242 V C 2.466 178.529 176.094 -0.052 0.000 1.053 242 V CA 2.459 64.740 62.300 -0.032 0.000 1.027 242 V CB -0.709 31.098 31.823 -0.027 0.000 0.646 242 V HN 0.569 nan 8.190 nan 0.000 0.447 243 K N -0.380 119.980 120.400 -0.068 0.000 2.103 243 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 243 K C 2.038 178.577 176.600 -0.100 0.000 1.048 243 K CA 1.637 57.873 56.287 -0.084 0.000 0.930 243 K CB -0.335 32.102 32.500 -0.105 0.000 0.716 243 K HN 0.403 nan 8.250 nan 0.000 0.444 244 I N 0.334 120.826 120.570 -0.130 0.000 2.252 244 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 244 I C 2.335 178.408 176.117 -0.073 0.000 1.102 244 I CA 0.809 62.040 61.300 -0.115 0.000 1.385 244 I CB -0.164 37.757 38.000 -0.132 0.000 1.064 244 I HN -0.021 nan 8.210 nan 0.000 0.414 245 V N 0.212 120.091 119.914 -0.057 0.000 2.515 245 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 245 V C 2.317 178.388 176.094 -0.039 0.000 1.058 245 V CA 1.576 63.852 62.300 -0.040 0.000 1.064 245 V CB 0.185 31.992 31.823 -0.026 0.000 0.675 245 V HN 0.211 nan 8.190 nan 0.000 0.461 246 V N 0.052 119.940 119.914 -0.043 0.000 2.358 246 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 246 V C 2.494 178.564 176.094 -0.040 0.000 1.047 246 V CA 2.175 64.451 62.300 -0.039 0.000 1.035 246 V CB -0.581 31.219 31.823 -0.039 0.000 0.658 246 V HN 0.680 nan 8.190 nan 0.000 0.452 247 E N 0.938 121.109 120.200 -0.048 0.000 2.110 247 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 247 E C 2.080 178.653 176.600 -0.046 0.000 0.988 247 E CA 1.621 57.993 56.400 -0.048 0.000 0.804 247 E CB -0.415 29.250 29.700 -0.057 0.000 0.745 247 E HN 0.510 nan 8.360 nan 0.000 0.458 248 A N 0.887 123.678 122.820 -0.049 0.000 1.902 248 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 248 A C 2.483 180.041 177.584 -0.042 0.000 1.181 248 A CA 1.979 53.987 52.037 -0.049 0.000 0.623 248 A CB -1.115 17.856 19.000 -0.049 0.000 0.818 248 A HN 0.399 nan 8.150 nan 0.000 0.443 249 A N 0.145 122.943 122.820 -0.038 0.000 1.948 249 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 249 A C 2.190 179.753 177.584 -0.034 0.000 1.177 249 A CA 1.774 53.790 52.037 -0.036 0.000 0.636 249 A CB -0.552 18.429 19.000 -0.033 0.000 0.815 249 A HN 0.593 nan 8.150 nan 0.000 0.449 250 R N -0.745 119.736 120.500 -0.032 0.000 2.127 250 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 250 R C 2.005 178.289 176.300 -0.027 0.000 1.134 250 R CA 1.632 57.716 56.100 -0.028 0.000 0.975 250 R CB -0.265 30.020 30.300 -0.026 0.000 0.865 250 R HN 0.531 nan 8.270 nan 0.000 0.447 251 R N 0.118 120.599 120.500 -0.032 0.000 2.297 251 R HA 0.105 4.445 4.340 -0.000 0.000 0.197 251 R C 1.230 177.513 176.300 -0.029 0.000 0.943 251 R CA 0.417 56.499 56.100 -0.031 0.000 1.038 251 R CB 0.273 30.550 30.300 -0.038 0.000 0.957 251 R HN 0.179 nan 8.270 nan 0.000 0.484 252 L N 0.332 121.537 121.223 -0.031 0.000 2.766 252 L HA 0.254 4.594 4.340 -0.000 0.000 0.242 252 L C 0.294 177.147 176.870 -0.028 0.000 1.136 252 L CA -0.209 54.613 54.840 -0.029 0.000 0.933 252 L CB 0.228 42.266 42.059 -0.035 0.000 1.241 252 L HN 0.044 nan 8.230 nan 0.000 0.522 253 L N 0.000 121.207 121.223 -0.026 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 253 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502