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 1j4a_1_D DATA FIRST_RESID 2 DATA SEQUENCE TKIFAYAIRE DEKPFLKEWE DAHKDVEVEY TDKLLTPETV ALAKGADGVV DATA SEQUENCE VYQQLDYIAE TLQALADNGI TKMSLRNVGV DNIDMAKAKE LGFQITNVPV DATA SEQUENCE YSPNAIAEHA AIQAARILRQ DKAMDEKVAR HDLRWAPTIG REVRDQVVGV DATA SEQUENCE VGTGHIGQVF MQIMEGFGAK VITYDIFRNP ELEKKGYYVD SLDDLYKQAD DATA SEQUENCE VISLHVPDVP ANVHMINDES IAKMKQDVVI VNVSRGPLVD TDAVIRGLDS DATA SEQUENCE GKIFGYAMDV YEGEVGIFNE DWEGKEFPDA RLADLIARPN VLVTPKTAFY DATA SEQUENCE TTHAVRNMVV KAFDNNLELV EGKEAETPVK VG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.775 174.700 0.125 0.000 1.109 2 T CA 0.000 62.159 62.100 0.098 0.000 1.349 2 T CB 0.000 68.935 68.868 0.112 0.000 0.612 3 K N 3.534 124.007 120.400 0.121 0.000 2.468 3 K HA 0.794 5.114 4.320 -0.000 0.000 0.252 3 K C -1.479 175.209 176.600 0.148 0.000 0.932 3 K CA -0.829 55.545 56.287 0.144 0.000 0.794 3 K CB 1.532 34.106 32.500 0.124 0.000 1.241 3 K HN 0.556 nan 8.250 nan 0.000 0.428 4 I N 3.590 124.270 120.570 0.182 0.000 2.545 4 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 4 I C -1.083 175.153 176.117 0.198 0.000 1.040 4 I CA -0.992 60.390 61.300 0.137 0.000 1.068 4 I CB 1.719 39.751 38.000 0.054 0.000 1.251 4 I HN 0.521 nan 8.210 nan 0.000 0.424 5 F N 5.211 125.168 119.950 0.013 0.000 2.507 5 F HA 0.808 5.335 4.527 -0.000 0.000 0.325 5 F C -0.318 175.456 175.800 -0.044 0.000 1.116 5 F CA -0.437 57.562 58.000 -0.003 0.000 0.930 5 F CB 1.424 40.398 39.000 -0.043 0.000 1.146 5 F HN 0.460 nan 8.300 nan 0.000 0.447 6 A N 5.136 127.618 122.820 -0.563 0.000 2.340 6 A HA 0.710 5.030 4.320 -0.000 0.000 0.331 6 A C -2.014 175.335 177.584 -0.392 0.000 1.140 6 A CA -0.402 51.478 52.037 -0.261 0.000 0.801 6 A CB 0.612 19.593 19.000 -0.031 0.000 1.234 6 A HN 0.777 nan 8.150 nan 0.000 0.469 7 Y N 0.295 120.626 120.300 0.051 0.000 2.528 7 Y HA 0.491 5.041 4.550 -0.000 0.000 0.335 7 Y C 1.060 177.009 175.900 0.081 0.000 1.093 7 Y CA 0.305 58.477 58.100 0.120 0.000 1.134 7 Y CB 1.913 40.484 38.460 0.185 0.000 1.253 7 Y HN 1.379 nan 8.280 nan 0.000 0.478 8 A N 1.604 124.560 122.820 0.227 0.000 2.832 8 A HA -0.206 4.114 4.320 -0.000 0.000 0.280 8 A C -0.184 177.431 177.584 0.052 0.000 1.464 8 A CA 0.208 52.311 52.037 0.111 0.000 0.804 8 A CB -2.395 16.647 19.000 0.070 0.000 1.020 8 A HN 0.470 nan 8.150 nan 0.000 0.563 9 I N 0.738 121.328 120.570 0.033 0.000 2.598 9 I HA 0.069 4.239 4.170 -0.000 0.000 0.284 9 I C 1.299 177.392 176.117 -0.039 0.000 1.140 9 I CA 0.757 62.020 61.300 -0.062 0.000 1.420 9 I CB 0.042 37.842 38.000 -0.334 0.000 1.387 9 I HN 0.413 nan 8.210 nan 0.000 0.553 10 R N 4.932 125.421 120.500 -0.020 0.000 2.596 10 R HA 0.216 4.556 4.340 -0.000 0.000 0.267 10 R C 1.075 177.372 176.300 -0.005 0.000 1.026 10 R CA -0.876 55.228 56.100 0.006 0.000 1.087 10 R CB 1.229 31.555 30.300 0.043 0.000 1.132 10 R HN 0.449 nan 8.270 nan 0.000 0.531 11 E N 1.642 121.850 120.200 0.013 0.000 2.085 11 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 11 E C 1.303 177.900 176.600 -0.005 0.000 0.994 11 E CA 2.203 58.602 56.400 -0.000 0.000 0.801 11 E CB -0.253 29.454 29.700 0.012 0.000 0.743 11 E HN 0.691 nan 8.360 nan 0.000 0.453 12 D N 0.114 120.545 120.400 0.052 0.000 2.310 12 D HA -0.147 4.493 4.640 -0.000 0.000 0.212 12 D C 1.346 177.725 176.300 0.133 0.000 0.965 12 D CA 0.975 55.027 54.000 0.085 0.000 0.879 12 D CB -0.246 40.647 40.800 0.156 0.000 0.921 12 D HN 0.252 nan 8.370 nan 0.000 0.510 13 E N 0.031 120.299 120.200 0.113 0.000 2.385 13 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 13 E C 1.699 178.288 176.600 -0.020 0.000 1.013 13 E CA 0.051 56.553 56.400 0.170 0.000 0.866 13 E CB 0.090 29.871 29.700 0.135 0.000 0.832 13 E HN 0.252 nan 8.360 nan 0.000 0.500 14 K N 0.817 121.135 120.400 -0.136 0.000 2.074 14 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 14 K C -0.825 175.626 176.600 -0.249 0.000 1.048 14 K CA 1.505 57.671 56.287 -0.201 0.000 0.926 14 K CB -0.715 31.700 32.500 -0.142 0.000 0.713 14 K HN 0.078 nan 8.250 nan 0.000 0.444 15 P HA -0.130 nan 4.420 nan 0.000 0.218 15 P C 0.793 177.757 177.300 -0.560 0.000 1.149 15 P CA 1.301 64.068 63.100 -0.556 0.000 0.817 15 P CB -0.003 31.224 31.700 -0.788 0.000 0.785 16 F N -1.742 118.187 119.950 -0.035 0.000 2.416 16 F HA 0.010 4.537 4.527 -0.000 0.000 0.296 16 F C 2.161 177.933 175.800 -0.047 0.000 1.099 16 F CA -0.061 57.926 58.000 -0.021 0.000 1.427 16 F CB -0.931 38.067 39.000 -0.004 0.000 1.079 16 F HN -0.167 nan 8.300 nan 0.000 0.536 17 L N 1.632 122.843 121.223 -0.021 0.000 1.994 17 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 17 L C 2.469 179.297 176.870 -0.070 0.000 1.071 17 L CA 1.864 56.593 54.840 -0.184 0.000 0.745 17 L CB -1.104 40.800 42.059 -0.258 0.000 0.892 17 L HN 0.155 nan 8.230 nan 0.000 0.431 18 K N -0.239 120.130 120.400 -0.053 0.000 2.044 18 K HA -0.291 4.029 4.320 -0.000 0.000 0.210 18 K C 2.064 178.676 176.600 0.020 0.000 1.049 18 K CA 2.112 58.391 56.287 -0.013 0.000 0.927 18 K CB -0.379 32.092 32.500 -0.047 0.000 0.713 18 K HN 0.562 nan 8.250 nan 0.000 0.443 19 E N -0.493 119.727 120.200 0.033 0.000 2.110 19 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 19 E C 1.842 178.507 176.600 0.109 0.000 0.988 19 E CA 1.387 57.828 56.400 0.068 0.000 0.804 19 E CB -0.331 29.441 29.700 0.120 0.000 0.745 19 E HN 0.571 nan 8.360 nan 0.000 0.458 20 W N 1.549 122.830 121.300 -0.032 0.000 2.381 20 W HA -0.110 4.550 4.660 -0.000 0.000 0.301 20 W C 1.981 178.558 176.519 0.095 0.000 1.205 20 W CA 1.914 59.262 57.345 0.005 0.000 1.285 20 W CB -0.027 29.292 29.460 -0.235 0.000 1.133 20 W HN 0.135 nan 8.180 nan 0.000 0.521 21 E N -0.015 120.321 120.200 0.226 0.000 2.049 21 E HA -0.285 4.065 4.350 -0.000 0.000 0.198 21 E C 1.709 178.298 176.600 -0.019 0.000 1.007 21 E CA 1.927 58.408 56.400 0.134 0.000 0.809 21 E CB -0.440 29.331 29.700 0.119 0.000 0.749 21 E HN 0.155 nan 8.360 nan 0.000 0.450 22 D N -0.171 120.212 120.400 -0.029 0.000 2.265 22 D HA -0.144 4.495 4.640 -0.000 0.000 0.208 22 D C 1.325 177.529 176.300 -0.160 0.000 0.977 22 D CA 1.161 55.118 54.000 -0.072 0.000 0.871 22 D CB -0.118 40.652 40.800 -0.049 0.000 0.925 22 D HN 0.199 nan 8.370 nan 0.000 0.485 23 A N -0.467 122.197 122.820 -0.260 0.000 2.275 23 A HA 0.045 4.365 4.320 -0.000 0.000 0.212 23 A C -0.091 176.938 177.584 -0.925 0.000 1.201 23 A CA 0.119 51.853 52.037 -0.506 0.000 0.843 23 A CB -0.195 18.485 19.000 -0.533 0.000 0.873 23 A HN 0.196 nan 8.150 nan 0.000 0.492 24 H N -1.005 117.805 119.070 -0.433 0.000 2.695 24 H HA 0.221 4.777 4.556 -0.000 0.000 0.222 24 H C 0.455 175.662 175.328 -0.201 0.000 1.412 24 H CA -0.527 55.266 56.048 -0.426 0.000 1.347 24 H CB 0.599 29.825 29.762 -0.894 0.000 1.858 24 H HN 0.221 nan 8.280 nan 0.000 0.519 25 K N -0.103 120.252 120.400 -0.074 0.000 2.211 25 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 25 K C 1.098 177.709 176.600 0.018 0.000 1.050 25 K CA 1.173 57.448 56.287 -0.020 0.000 0.945 25 K CB 0.026 32.502 32.500 -0.040 0.000 0.732 25 K HN 0.460 nan 8.250 nan 0.000 0.451 26 D N 0.373 120.784 120.400 0.018 0.000 2.324 26 D HA -0.018 4.622 4.640 -0.000 0.000 0.235 26 D C -0.378 175.975 176.300 0.088 0.000 1.095 26 D CA -0.059 53.967 54.000 0.044 0.000 0.871 26 D CB -0.089 40.730 40.800 0.031 0.000 0.906 26 D HN -0.070 nan 8.370 nan 0.000 0.522 27 V N 0.655 120.644 119.914 0.125 0.000 2.487 27 V HA 0.195 4.315 4.120 -0.000 0.000 0.298 27 V C -0.111 176.111 176.094 0.213 0.000 1.028 27 V CA -1.070 61.349 62.300 0.199 0.000 0.860 27 V CB 2.196 34.207 31.823 0.313 0.000 0.991 27 V HN 0.073 nan 8.190 nan 0.000 0.427 28 E N 3.672 123.986 120.200 0.190 0.000 2.227 28 E HA 0.568 4.918 4.350 -0.000 0.000 0.282 28 E C -1.545 175.188 176.600 0.222 0.000 1.015 28 E CA -0.338 56.166 56.400 0.173 0.000 0.823 28 E CB 1.762 31.539 29.700 0.128 0.000 1.081 28 E HN 0.466 nan 8.360 nan 0.000 0.396 29 V N 4.511 124.554 119.914 0.214 0.000 2.540 29 V HA 0.364 4.484 4.120 -0.000 0.000 0.302 29 V C -0.339 175.848 176.094 0.156 0.000 1.035 29 V CA -0.645 61.798 62.300 0.238 0.000 0.873 29 V CB 1.627 33.620 31.823 0.282 0.000 0.992 29 V HN 0.774 nan 8.190 nan 0.000 0.428 30 E N 4.063 124.329 120.200 0.111 0.000 2.369 30 E HA 0.765 5.115 4.350 -0.000 0.000 0.270 30 E C -1.903 174.460 176.600 -0.394 0.000 0.909 30 E CA -0.610 55.762 56.400 -0.047 0.000 0.775 30 E CB 2.853 32.629 29.700 0.125 0.000 1.270 30 E HN 0.706 nan 8.360 nan 0.000 0.445 31 Y N -1.251 118.705 120.300 -0.574 0.000 2.689 31 Y HA 0.652 5.202 4.550 -0.000 0.000 0.333 31 Y C -1.109 174.469 175.900 -0.537 0.000 1.208 31 Y CA -0.868 56.691 58.100 -0.901 0.000 1.055 31 Y CB 1.757 39.964 38.460 -0.422 0.000 1.304 31 Y HN 0.454 nan 8.280 nan 0.000 0.455 32 T N -0.231 114.217 114.554 -0.178 0.000 2.883 32 T HA 0.284 4.634 4.350 -0.000 0.000 0.296 32 T C -0.606 174.196 174.700 0.169 0.000 1.117 32 T CA -0.157 61.972 62.100 0.049 0.000 1.006 32 T CB 1.255 70.185 68.868 0.103 0.000 1.191 32 T HN 0.867 nan 8.240 nan 0.000 0.508 33 D N 0.990 121.482 120.400 0.153 0.000 2.339 33 D HA 0.138 4.777 4.640 -0.000 0.000 0.217 33 D C 0.223 176.588 176.300 0.109 0.000 1.050 33 D CA -0.058 54.013 54.000 0.119 0.000 0.856 33 D CB 0.137 40.993 40.800 0.094 0.000 0.922 33 D HN 0.393 nan 8.370 nan 0.000 0.518 34 K N 0.468 120.957 120.400 0.148 0.000 2.126 34 K HA 0.391 4.711 4.320 -0.000 0.000 0.257 34 K C 0.478 177.221 176.600 0.239 0.000 1.007 34 K CA -0.669 55.717 56.287 0.165 0.000 0.928 34 K CB 1.681 34.291 32.500 0.184 0.000 1.013 34 K HN -0.024 nan 8.250 nan 0.000 0.473 35 L N 1.794 123.104 121.223 0.144 0.000 2.466 35 L HA 0.177 4.517 4.340 -0.000 0.000 0.257 35 L C 0.092 176.994 176.870 0.054 0.000 1.189 35 L CA -0.847 54.043 54.840 0.084 0.000 0.813 35 L CB 0.028 42.068 42.059 -0.031 0.000 1.118 35 L HN 0.389 nan 8.230 nan 0.000 0.471 36 L N 1.971 123.075 121.223 -0.199 0.000 2.313 36 L HA 0.364 4.704 4.340 -0.000 0.000 0.282 36 L C 0.233 176.940 176.870 -0.272 0.000 1.092 36 L CA 0.562 55.103 54.840 -0.500 0.000 0.831 36 L CB 0.687 42.320 42.059 -0.709 0.000 1.159 36 L HN 0.805 nan 8.230 nan 0.000 0.442 37 T N 1.862 116.316 114.554 -0.165 0.000 2.831 37 T HA 0.613 4.963 4.350 -0.000 0.000 0.287 37 T C -2.283 172.378 174.700 -0.065 0.000 1.070 37 T CA -1.529 60.508 62.100 -0.105 0.000 1.010 37 T CB 1.521 70.353 68.868 -0.061 0.000 1.264 37 T HN 0.305 nan 8.240 nan 0.000 0.532 38 P HA 0.014 nan 4.420 nan 0.000 0.216 38 P C 1.006 178.303 177.300 -0.005 0.000 1.150 38 P CA 1.105 64.193 63.100 -0.019 0.000 0.837 38 P CB 0.067 31.757 31.700 -0.017 0.000 0.786 39 E N -1.127 119.072 120.200 -0.003 0.000 2.112 39 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 39 E C 1.817 178.436 176.600 0.030 0.000 0.979 39 E CA 1.643 58.049 56.400 0.010 0.000 0.814 39 E CB -0.985 28.721 29.700 0.009 0.000 0.762 39 E HN 0.343 nan 8.360 nan 0.000 0.460 40 T N -2.054 112.532 114.554 0.052 0.000 3.107 40 T HA 0.106 4.456 4.350 -0.000 0.000 0.249 40 T C 1.788 176.589 174.700 0.168 0.000 1.096 40 T CA 0.029 62.207 62.100 0.131 0.000 1.012 40 T CB 0.135 69.142 68.868 0.232 0.000 0.977 40 T HN -0.016 nan 8.240 nan 0.000 0.527 41 V N 1.663 121.618 119.914 0.069 0.000 2.469 41 V HA -0.058 4.062 4.120 -0.000 0.000 0.251 41 V C 2.934 179.051 176.094 0.037 0.000 1.064 41 V CA 1.817 64.155 62.300 0.063 0.000 1.066 41 V CB -1.180 30.657 31.823 0.023 0.000 0.667 41 V HN 0.690 nan 8.190 nan 0.000 0.461 42 A N -0.443 122.381 122.820 0.007 0.000 1.940 42 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 42 A C 2.120 179.637 177.584 -0.111 0.000 1.176 42 A CA 1.959 53.975 52.037 -0.035 0.000 0.631 42 A CB -0.568 18.420 19.000 -0.021 0.000 0.814 42 A HN 0.568 nan 8.150 nan 0.000 0.446 43 L N -0.995 120.140 121.223 -0.146 0.000 2.129 43 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 43 L C 2.786 179.166 176.870 -0.815 0.000 1.087 43 L CA 1.160 55.766 54.840 -0.390 0.000 0.757 43 L CB -0.446 41.405 42.059 -0.347 0.000 0.896 43 L HN 0.463 nan 8.230 nan 0.000 0.434 44 A N 0.125 122.571 122.820 -0.624 0.000 2.238 44 A HA -0.033 4.287 4.320 -0.000 0.000 0.208 44 A C 0.887 178.343 177.584 -0.213 0.000 1.177 44 A CA -0.162 51.557 52.037 -0.531 0.000 0.804 44 A CB -0.441 18.501 19.000 -0.096 0.000 0.823 44 A HN 0.385 nan 8.150 nan 0.000 0.482 45 K N -0.188 120.113 120.400 -0.164 0.000 2.472 45 K HA 0.312 4.632 4.320 -0.000 0.000 0.280 45 K C 0.770 177.333 176.600 -0.061 0.000 1.028 45 K CA 0.771 57.011 56.287 -0.078 0.000 1.045 45 K CB 0.144 32.609 32.500 -0.058 0.000 0.902 45 K HN 0.729 nan 8.250 nan 0.000 0.478 46 G N 1.633 110.417 108.800 -0.026 0.000 2.391 46 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.204 46 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.204 46 G C 0.278 175.191 174.900 0.021 0.000 1.012 46 G CA -0.115 44.984 45.100 -0.002 0.000 0.651 46 G HN 1.013 nan 8.290 nan 0.000 0.494 47 A N 0.343 123.180 122.820 0.028 0.000 2.280 47 A HA 0.591 4.911 4.320 -0.000 0.000 0.268 47 A C 0.950 178.561 177.584 0.046 0.000 1.111 47 A CA 0.880 52.957 52.037 0.068 0.000 0.814 47 A CB 0.326 19.398 19.000 0.121 0.000 1.093 47 A HN 0.179 nan 8.150 nan 0.000 0.498 48 D N -0.671 119.761 120.400 0.053 0.000 2.392 48 D HA 0.278 4.918 4.640 -0.000 0.000 0.206 48 D C 0.655 176.962 176.300 0.011 0.000 1.046 48 D CA 1.329 55.346 54.000 0.027 0.000 0.865 48 D CB 0.697 41.519 40.800 0.038 0.000 0.969 48 D HN 0.698 nan 8.370 nan 0.000 0.509 49 G N 0.309 109.127 108.800 0.031 0.000 2.623 49 G HA2 0.494 4.454 3.960 -0.000 0.000 0.290 49 G HA3 0.494 4.454 3.960 -0.000 0.000 0.290 49 G C -1.364 173.570 174.900 0.056 0.000 1.437 49 G CA -0.534 44.573 45.100 0.011 0.000 0.798 49 G HN 0.013 nan 8.290 nan 0.000 0.488 50 V N -2.304 117.648 119.914 0.064 0.000 2.823 50 V HA 0.903 5.023 4.120 -0.000 0.000 0.312 50 V C -0.842 175.265 176.094 0.021 0.000 1.072 50 V CA -1.117 61.275 62.300 0.153 0.000 0.937 50 V CB 1.657 33.694 31.823 0.356 0.000 1.013 50 V HN 0.746 nan 8.190 nan 0.000 0.430 51 V N 4.267 124.173 119.914 -0.014 0.000 2.444 51 V HA 0.797 4.917 4.120 -0.000 0.000 0.294 51 V C -0.129 176.015 176.094 0.083 0.000 1.022 51 V CA 0.059 62.261 62.300 -0.163 0.000 0.850 51 V CB 1.704 33.143 31.823 -0.641 0.000 0.992 51 V HN 1.209 nan 8.190 nan 0.000 0.426 52 V N 2.590 122.574 119.914 0.117 0.000 3.130 52 V HA 0.789 4.908 4.120 -0.000 0.000 0.310 52 V C -1.587 174.686 176.094 0.298 0.000 1.158 52 V CA -0.865 61.593 62.300 0.264 0.000 1.029 52 V CB 2.506 34.527 31.823 0.330 0.000 1.057 52 V HN 0.764 nan 8.190 nan 0.000 0.436 53 Y N 2.960 123.359 120.300 0.165 0.000 2.252 53 Y HA 0.601 5.151 4.550 -0.000 0.000 0.318 53 Y C -1.178 174.775 175.900 0.088 0.000 1.220 53 Y CA -0.675 57.495 58.100 0.117 0.000 1.207 53 Y CB 1.275 39.776 38.460 0.068 0.000 1.244 53 Y HN 1.137 nan 8.280 nan 0.000 0.404 54 Q N 3.437 123.438 119.800 0.335 0.000 2.647 54 Q HA 0.411 4.751 4.340 -0.000 0.000 0.283 54 Q C -1.218 174.807 176.000 0.043 0.000 0.943 54 Q CA -0.925 54.900 55.803 0.036 0.000 0.813 54 Q CB 1.907 30.584 28.738 -0.101 0.000 1.477 54 Q HN 0.360 nan 8.270 nan 0.000 0.393 55 Q N 0.315 120.099 119.800 -0.028 0.000 2.212 55 Q HA 0.203 4.543 4.340 -0.000 0.000 0.199 55 Q C 0.271 176.224 176.000 -0.078 0.000 0.950 55 Q CA 0.311 56.104 55.803 -0.016 0.000 0.863 55 Q CB 0.202 28.935 28.738 -0.009 0.000 0.944 55 Q HN 0.589 nan 8.270 nan 0.000 0.465 56 L N 2.276 123.414 121.223 -0.141 0.000 2.601 56 L HA -0.043 4.297 4.340 -0.000 0.000 0.277 56 L C -0.555 176.149 176.870 -0.276 0.000 1.219 56 L CA 0.280 55.012 54.840 -0.181 0.000 0.915 56 L CB 0.295 42.239 42.059 -0.193 0.000 1.160 56 L HN 0.109 nan 8.230 nan 0.000 0.494 57 D N 4.296 124.589 120.400 -0.178 0.000 2.443 57 D HA -0.059 4.581 4.640 -0.000 0.000 0.239 57 D C -0.640 175.524 176.300 -0.226 0.000 1.136 57 D CA 0.683 54.600 54.000 -0.139 0.000 0.879 57 D CB 0.202 40.968 40.800 -0.057 0.000 1.195 57 D HN 0.435 nan 8.370 nan 0.000 0.443 58 Y N 1.873 122.126 120.300 -0.078 0.000 2.724 58 Y HA 0.170 4.720 4.550 -0.000 0.000 0.332 58 Y C 1.101 176.928 175.900 -0.120 0.000 1.276 58 Y CA -0.749 57.284 58.100 -0.112 0.000 1.597 58 Y CB -0.622 37.757 38.460 -0.136 0.000 1.584 58 Y HN 0.188 nan 8.280 nan 0.000 0.478 59 I N -1.358 119.210 120.570 -0.003 0.000 3.327 59 I HA 0.275 4.445 4.170 -0.000 0.000 0.280 59 I C 1.405 177.497 176.117 -0.041 0.000 1.207 59 I CA -0.136 61.149 61.300 -0.025 0.000 1.280 59 I CB 0.638 38.616 38.000 -0.036 0.000 1.417 59 I HN 0.407 nan 8.210 nan 0.000 0.639 60 A N 1.254 124.050 122.820 -0.040 0.000 1.883 60 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 60 A C 2.252 179.820 177.584 -0.027 0.000 1.186 60 A CA 2.115 54.128 52.037 -0.040 0.000 0.624 60 A CB -1.019 17.966 19.000 -0.025 0.000 0.822 60 A HN 0.969 nan 8.150 nan 0.000 0.444 61 E N -1.073 119.115 120.200 -0.021 0.000 2.118 61 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 61 E C 1.906 178.499 176.600 -0.011 0.000 0.992 61 E CA 1.665 58.058 56.400 -0.013 0.000 0.804 61 E CB -0.142 29.548 29.700 -0.016 0.000 0.741 61 E HN 0.558 nan 8.360 nan 0.000 0.458 62 T N 0.850 115.389 114.554 -0.024 0.000 2.812 62 T HA -0.030 4.320 4.350 -0.000 0.000 0.264 62 T C 1.831 176.532 174.700 0.002 0.000 1.042 62 T CA 0.826 62.912 62.100 -0.022 0.000 1.140 62 T CB -0.064 68.778 68.868 -0.044 0.000 0.870 62 T HN 0.136 nan 8.240 nan 0.000 0.445 63 L N 0.943 122.144 121.223 -0.037 0.000 2.093 63 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 63 L C 2.820 179.756 176.870 0.110 0.000 1.085 63 L CA 1.077 55.870 54.840 -0.078 0.000 0.755 63 L CB -0.485 41.368 42.059 -0.343 0.000 0.904 63 L HN 0.207 nan 8.230 nan 0.000 0.435 64 Q N 0.533 120.371 119.800 0.063 0.000 2.050 64 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 64 Q C 2.203 178.255 176.000 0.086 0.000 0.980 64 Q CA 2.220 58.073 55.803 0.084 0.000 0.840 64 Q CB -0.297 28.465 28.738 0.041 0.000 0.898 64 Q HN 0.423 nan 8.270 nan 0.000 0.424 65 A N 0.097 122.954 122.820 0.062 0.000 1.902 65 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 65 A C 2.178 179.805 177.584 0.071 0.000 1.181 65 A CA 1.322 53.389 52.037 0.049 0.000 0.623 65 A CB -0.775 18.241 19.000 0.026 0.000 0.818 65 A HN 0.457 nan 8.150 nan 0.000 0.443 66 L N -0.741 120.553 121.223 0.119 0.000 1.989 66 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 66 L C 3.141 180.078 176.870 0.112 0.000 1.071 66 L CA 1.287 56.219 54.840 0.153 0.000 0.749 66 L CB -0.557 41.687 42.059 0.309 0.000 0.890 66 L HN 0.452 nan 8.230 nan 0.000 0.431 67 A N -0.424 122.490 122.820 0.157 0.000 1.940 67 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 67 A C 1.797 179.397 177.584 0.028 0.000 1.176 67 A CA 2.075 54.149 52.037 0.061 0.000 0.631 67 A CB -0.531 18.545 19.000 0.127 0.000 0.814 67 A HN 0.401 nan 8.150 nan 0.000 0.446 68 D N -0.245 120.180 120.400 0.042 0.000 2.348 68 D HA -0.034 4.605 4.640 -0.000 0.000 0.216 68 D C 0.850 177.156 176.300 0.010 0.000 0.970 68 D CA 0.554 54.567 54.000 0.022 0.000 0.889 68 D CB -0.167 40.647 40.800 0.024 0.000 0.912 68 D HN 0.423 nan 8.370 nan 0.000 0.524 69 N N -0.572 118.135 118.700 0.011 0.000 2.204 69 N HA 0.141 4.881 4.740 -0.000 0.000 0.219 69 N C 0.912 176.416 175.510 -0.010 0.000 1.151 69 N CA 0.373 53.422 53.050 -0.001 0.000 0.867 69 N CB 1.722 40.208 38.487 -0.001 0.000 1.043 69 N HN 0.142 nan 8.380 nan 0.000 0.516 70 G N 0.873 109.662 108.800 -0.017 0.000 2.157 70 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.239 70 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.239 70 G C -0.152 174.712 174.900 -0.061 0.000 0.982 70 G CA -0.363 44.717 45.100 -0.034 0.000 0.650 70 G HN 0.201 nan 8.290 nan 0.000 0.527 71 I N 2.124 122.651 120.570 -0.071 0.000 2.339 71 I HA 0.508 4.678 4.170 -0.000 0.000 0.290 71 I C 1.075 176.959 176.117 -0.388 0.000 0.994 71 I CA 0.415 61.639 61.300 -0.128 0.000 1.191 71 I CB 1.104 39.099 38.000 -0.008 0.000 1.343 71 I HN 0.293 nan 8.210 nan 0.000 0.458 72 T N 1.548 115.776 114.554 -0.543 0.000 3.275 72 T HA 0.332 4.682 4.350 -0.000 0.000 0.298 72 T C 0.239 174.528 174.700 -0.685 0.000 0.988 72 T CA -0.457 60.972 62.100 -1.117 0.000 0.936 72 T CB -0.102 68.332 68.868 -0.723 0.000 1.159 72 T HN 0.466 nan 8.240 nan 0.000 0.519 73 K N 1.564 121.766 120.400 -0.331 0.000 2.559 73 K HA 0.596 4.916 4.320 -0.000 0.000 0.249 73 K C -1.345 175.248 176.600 -0.012 0.000 0.958 73 K CA -0.355 55.863 56.287 -0.115 0.000 0.901 73 K CB 2.056 34.504 32.500 -0.087 0.000 1.124 73 K HN 0.274 nan 8.250 nan 0.000 0.437 74 M N 1.795 121.434 119.600 0.065 0.000 2.253 74 M HA 0.350 4.830 4.480 -0.000 0.000 0.314 74 M C -1.289 174.998 176.300 -0.021 0.000 1.019 74 M CA -0.295 55.044 55.300 0.065 0.000 0.932 74 M CB 1.752 34.439 32.600 0.144 0.000 1.606 74 M HN 0.357 nan 8.290 nan 0.000 0.430 75 S N 5.772 121.433 115.700 -0.064 0.000 2.640 75 S HA 0.561 5.031 4.470 -0.000 0.000 0.320 75 S C -0.549 173.991 174.600 -0.101 0.000 1.097 75 S CA -0.783 57.356 58.200 -0.101 0.000 1.092 75 S CB 0.730 63.833 63.200 -0.160 0.000 0.988 75 S HN 0.644 nan 8.310 nan 0.000 0.470 76 L N 3.306 124.472 121.223 -0.095 0.000 2.418 76 L HA 0.460 4.800 4.340 -0.000 0.000 0.265 76 L C 1.514 178.327 176.870 -0.096 0.000 1.143 76 L CA -0.557 54.238 54.840 -0.075 0.000 0.809 76 L CB 0.426 42.430 42.059 -0.091 0.000 1.124 76 L HN 0.602 nan 8.230 nan 0.000 0.456 77 R N 0.805 121.239 120.500 -0.111 0.000 2.276 77 R HA 0.033 4.373 4.340 -0.000 0.000 0.196 77 R C 0.289 176.377 176.300 -0.353 0.000 0.961 77 R CA 0.102 56.101 56.100 -0.169 0.000 1.024 77 R CB -0.097 30.157 30.300 -0.076 0.000 0.940 77 R HN 0.737 nan 8.270 nan 0.000 0.480 78 N N -0.713 117.701 118.700 -0.476 0.000 2.671 78 N HA 0.075 4.815 4.740 -0.000 0.000 0.303 78 N C 0.956 176.353 175.510 -0.188 0.000 1.277 78 N CA -0.518 52.236 53.050 -0.493 0.000 0.933 78 N CB 0.691 38.711 38.487 -0.778 0.000 1.190 78 N HN -0.341 nan 8.380 nan 0.000 0.600 79 V N -0.495 119.352 119.914 -0.112 0.000 2.374 79 V HA 0.169 4.289 4.120 -0.000 0.000 0.241 79 V C 1.516 177.591 176.094 -0.031 0.000 1.034 79 V CA 1.364 63.644 62.300 -0.033 0.000 1.037 79 V CB -1.100 30.734 31.823 0.018 0.000 0.682 79 V HN 0.818 nan 8.190 nan 0.000 0.463 80 G N 0.285 109.072 108.800 -0.022 0.000 2.380 80 G HA2 0.318 4.278 3.960 -0.000 0.000 0.242 80 G HA3 0.318 4.278 3.960 -0.000 0.000 0.242 80 G C 0.401 175.301 174.900 0.000 0.000 1.298 80 G CA 0.641 45.742 45.100 0.001 0.000 0.878 80 G HN 0.680 nan 8.290 nan 0.000 0.542 81 V N -0.906 119.004 119.914 -0.007 0.000 3.253 81 V HA 0.236 4.356 4.120 -0.000 0.000 0.320 81 V C 0.824 176.914 176.094 -0.006 0.000 1.442 81 V CA 0.115 62.401 62.300 -0.024 0.000 1.097 81 V CB 0.554 32.346 31.823 -0.050 0.000 1.008 81 V HN 0.466 nan 8.190 nan 0.000 0.463 82 D N 3.168 123.576 120.400 0.014 0.000 2.350 82 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 82 D C 1.300 177.617 176.300 0.029 0.000 0.968 82 D CA 1.520 55.529 54.000 0.014 0.000 0.894 82 D CB -0.001 40.808 40.800 0.015 0.000 0.909 82 D HN 0.816 nan 8.370 nan 0.000 0.520 83 N N 0.534 119.272 118.700 0.065 0.000 2.279 83 N HA 0.033 4.772 4.740 -0.000 0.000 0.226 83 N C -0.143 175.462 175.510 0.159 0.000 1.126 83 N CA -0.125 52.983 53.050 0.096 0.000 0.846 83 N CB 0.066 38.618 38.487 0.109 0.000 1.050 83 N HN 0.094 nan 8.380 nan 0.000 0.502 84 I N 0.309 120.927 120.570 0.079 0.000 2.378 84 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 84 I C -0.235 175.864 176.117 -0.029 0.000 0.992 84 I CA -0.930 60.381 61.300 0.019 0.000 1.154 84 I CB 1.583 39.506 38.000 -0.128 0.000 1.315 84 I HN -0.121 nan 8.210 nan 0.000 0.448 85 D N 7.441 127.817 120.400 -0.040 0.000 2.398 85 D HA 0.068 4.708 4.640 -0.000 0.000 0.250 85 D C 0.944 177.191 176.300 -0.088 0.000 1.287 85 D CA 0.052 54.018 54.000 -0.056 0.000 0.992 85 D CB 0.797 41.565 40.800 -0.054 0.000 1.071 85 D HN 0.398 nan 8.370 nan 0.000 0.514 86 M N 2.402 121.961 119.600 -0.068 0.000 2.319 86 M HA -0.070 4.410 4.480 -0.000 0.000 0.265 86 M C 1.889 178.161 176.300 -0.047 0.000 1.068 86 M CA 0.494 55.754 55.300 -0.066 0.000 1.118 86 M CB -0.677 31.896 32.600 -0.045 0.000 1.395 86 M HN 0.446 nan 8.290 nan 0.000 0.435 87 A N 0.208 123.006 122.820 -0.037 0.000 1.898 87 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 87 A C 2.265 179.836 177.584 -0.022 0.000 1.181 87 A CA 1.641 53.665 52.037 -0.022 0.000 0.620 87 A CB -0.378 18.612 19.000 -0.017 0.000 0.819 87 A HN 0.263 nan 8.150 nan 0.000 0.442 88 K N 0.286 120.662 120.400 -0.040 0.000 2.001 88 K HA 0.048 4.368 4.320 -0.000 0.000 0.208 88 K C 2.100 178.678 176.600 -0.038 0.000 1.048 88 K CA 1.590 57.855 56.287 -0.037 0.000 0.932 88 K CB -0.810 31.655 32.500 -0.059 0.000 0.715 88 K HN 0.309 nan 8.250 nan 0.000 0.437 89 A N 1.215 123.963 122.820 -0.120 0.000 1.884 89 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 89 A C 2.182 179.817 177.584 0.086 0.000 1.197 89 A CA 2.559 54.509 52.037 -0.146 0.000 0.637 89 A CB -0.779 18.081 19.000 -0.234 0.000 0.827 89 A HN 0.475 nan 8.150 nan 0.000 0.450 90 K N -0.457 119.966 120.400 0.039 0.000 2.063 90 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 90 K C 2.104 178.742 176.600 0.063 0.000 1.048 90 K CA 1.749 58.068 56.287 0.054 0.000 0.928 90 K CB -0.232 32.282 32.500 0.023 0.000 0.713 90 K HN 0.609 nan 8.250 nan 0.000 0.442 91 E N 0.511 120.740 120.200 0.049 0.000 2.085 91 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 91 E C 1.617 178.263 176.600 0.076 0.000 0.994 91 E CA 1.182 57.611 56.400 0.048 0.000 0.801 91 E CB 0.004 29.724 29.700 0.032 0.000 0.743 91 E HN 0.406 nan 8.360 nan 0.000 0.453 92 L N -0.383 120.922 121.223 0.136 0.000 2.612 92 L HA 0.150 4.490 4.340 -0.000 0.000 0.230 92 L C 1.244 178.208 176.870 0.158 0.000 1.140 92 L CA 0.358 55.310 54.840 0.186 0.000 0.896 92 L CB 0.099 42.359 42.059 0.335 0.000 1.065 92 L HN 0.309 nan 8.230 nan 0.000 0.447 93 G N 0.053 108.931 108.800 0.131 0.000 2.176 93 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 93 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 93 G C 0.190 175.126 174.900 0.060 0.000 1.024 93 G CA -0.297 44.842 45.100 0.066 0.000 0.755 93 G HN 0.217 nan 8.290 nan 0.000 0.507 94 F N 0.270 120.209 119.950 -0.019 0.000 2.545 94 F HA 0.374 4.901 4.527 -0.000 0.000 0.348 94 F C 1.305 177.087 175.800 -0.030 0.000 1.163 94 F CA 0.647 58.631 58.000 -0.027 0.000 1.331 94 F CB 0.598 39.574 39.000 -0.039 0.000 1.138 94 F HN 0.158 nan 8.300 nan 0.000 0.602 95 Q N 3.466 123.325 119.800 0.099 0.000 2.325 95 Q HA 0.595 4.935 4.340 -0.000 0.000 0.270 95 Q C -1.176 174.871 176.000 0.078 0.000 1.020 95 Q CA -0.528 55.308 55.803 0.055 0.000 0.785 95 Q CB 2.371 31.106 28.738 -0.006 0.000 1.259 95 Q HN 0.498 nan 8.270 nan 0.000 0.452 96 I N 1.530 122.130 120.570 0.049 0.000 2.608 96 I HA 0.506 4.676 4.170 -0.000 0.000 0.295 96 I C -0.138 175.969 176.117 -0.018 0.000 1.049 96 I CA -0.622 60.686 61.300 0.014 0.000 1.063 96 I CB 2.445 40.435 38.000 -0.018 0.000 1.248 96 I HN 0.604 nan 8.210 nan 0.000 0.424 97 T N 1.091 115.622 114.554 -0.038 0.000 2.901 97 T HA 0.678 5.028 4.350 -0.000 0.000 0.293 97 T C -0.810 173.855 174.700 -0.058 0.000 1.084 97 T CA -0.778 61.298 62.100 -0.040 0.000 1.008 97 T CB 2.278 71.126 68.868 -0.034 0.000 1.170 97 T HN 0.683 nan 8.240 nan 0.000 0.509 98 N N -0.850 117.821 118.700 -0.047 0.000 3.343 98 N HA 0.535 5.275 4.740 -0.000 0.000 0.330 98 N C -1.771 173.718 175.510 -0.035 0.000 1.560 98 N CA -0.992 52.026 53.050 -0.054 0.000 0.752 98 N CB 1.088 39.542 38.487 -0.054 0.000 1.863 98 N HN 0.539 nan 8.380 nan 0.000 0.636 99 V N 1.397 121.294 119.914 -0.029 0.000 2.380 99 V HA 0.348 4.467 4.120 -0.000 0.000 0.272 99 V C -1.689 174.428 176.094 0.038 0.000 1.011 99 V CA -1.019 61.288 62.300 0.012 0.000 0.826 99 V CB 1.483 33.325 31.823 0.031 0.000 1.040 99 V HN 0.634 nan 8.190 nan 0.000 0.441 100 P HA 0.023 nan 4.420 nan 0.000 0.220 100 P C 0.264 177.511 177.300 -0.088 0.000 1.152 100 P CA 0.874 63.964 63.100 -0.017 0.000 0.812 100 P CB 0.548 32.235 31.700 -0.021 0.000 0.792 101 V N 0.046 119.897 119.914 -0.106 0.000 2.588 101 V HA 0.288 4.408 4.120 -0.000 0.000 0.304 101 V C 0.287 176.282 176.094 -0.166 0.000 1.042 101 V CA -0.586 61.558 62.300 -0.260 0.000 0.877 101 V CB 1.426 33.139 31.823 -0.184 0.000 0.996 101 V HN 0.113 nan 8.190 nan 0.000 0.425 102 Y N 1.199 121.513 120.300 0.024 0.000 2.524 102 Y HA 0.636 5.186 4.550 -0.000 0.000 0.276 102 Y C 0.653 176.594 175.900 0.068 0.000 1.155 102 Y CA 0.181 58.311 58.100 0.051 0.000 1.165 102 Y CB 0.886 39.388 38.460 0.069 0.000 1.306 102 Y HN 0.563 nan 8.280 nan 0.000 0.522 103 S N 2.214 117.992 115.700 0.129 0.000 2.240 103 S HA 0.244 4.714 4.470 -0.000 0.000 0.234 103 S C -2.671 171.935 174.600 0.010 0.000 0.850 103 S CA -0.791 57.450 58.200 0.069 0.000 1.015 103 S CB 0.870 64.142 63.200 0.119 0.000 1.268 103 S HN -0.013 nan 8.310 nan 0.000 0.384 104 P HA -0.054 nan 4.420 nan 0.000 0.218 104 P C 0.957 178.270 177.300 0.021 0.000 1.149 104 P CA 1.283 64.366 63.100 -0.030 0.000 0.817 104 P CB -0.127 31.553 31.700 -0.034 0.000 0.785 105 N N 0.534 119.221 118.700 -0.022 0.000 2.223 105 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 105 N C 1.942 177.483 175.510 0.051 0.000 1.016 105 N CA 1.451 54.497 53.050 -0.006 0.000 0.863 105 N CB -1.009 37.429 38.487 -0.082 0.000 0.983 105 N HN 0.095 nan 8.380 nan 0.000 0.429 106 A N 0.755 123.619 122.820 0.073 0.000 1.892 106 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 106 A C 2.114 179.804 177.584 0.177 0.000 1.188 106 A CA 1.341 53.452 52.037 0.122 0.000 0.631 106 A CB -0.712 18.398 19.000 0.183 0.000 0.822 106 A HN 0.248 nan 8.150 nan 0.000 0.447 107 I N -0.781 119.915 120.570 0.210 0.000 2.400 107 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 107 I C 2.888 179.165 176.117 0.267 0.000 1.109 107 I CA 0.879 62.334 61.300 0.259 0.000 1.425 107 I CB -0.265 37.891 38.000 0.260 0.000 1.094 107 I HN 0.302 nan 8.210 nan 0.000 0.425 108 A N 0.463 123.401 122.820 0.196 0.000 1.902 108 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 108 A C 2.223 179.980 177.584 0.289 0.000 1.181 108 A CA 1.588 53.757 52.037 0.220 0.000 0.623 108 A CB -0.556 18.520 19.000 0.126 0.000 0.818 108 A HN 0.423 nan 8.150 nan 0.000 0.443 109 E N -1.488 118.838 120.200 0.210 0.000 2.150 109 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 109 E C 1.943 178.687 176.600 0.240 0.000 0.985 109 E CA 1.229 57.745 56.400 0.194 0.000 0.814 109 E CB -0.249 29.533 29.700 0.136 0.000 0.752 109 E HN 0.817 nan 8.360 nan 0.000 0.466 110 H N 0.789 119.949 119.070 0.150 0.000 2.321 110 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 110 H C 1.917 177.343 175.328 0.162 0.000 1.087 110 H CA 1.804 57.931 56.048 0.133 0.000 1.319 110 H CB -0.251 29.583 29.762 0.120 0.000 1.379 110 H HN 0.152 nan 8.280 nan 0.000 0.501 111 A N 0.865 123.805 122.820 0.201 0.000 1.865 111 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 111 A C 2.673 180.436 177.584 0.299 0.000 1.191 111 A CA 2.355 54.504 52.037 0.187 0.000 0.623 111 A CB -1.511 17.637 19.000 0.247 0.000 0.826 111 A HN 0.604 nan 8.150 nan 0.000 0.444 112 A N -0.224 122.848 122.820 0.420 0.000 1.883 112 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 112 A C 2.157 179.806 177.584 0.109 0.000 1.186 112 A CA 1.680 53.874 52.037 0.262 0.000 0.624 112 A CB -0.698 18.386 19.000 0.141 0.000 0.822 112 A HN 0.518 nan 8.150 nan 0.000 0.444 113 I N -0.471 120.160 120.570 0.101 0.000 2.179 113 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 113 I C 2.726 178.841 176.117 -0.004 0.000 1.088 113 I CA 1.356 62.692 61.300 0.060 0.000 1.357 113 I CB -0.386 37.662 38.000 0.080 0.000 1.051 113 I HN 0.320 nan 8.210 nan 0.000 0.409 114 Q N 0.665 120.420 119.800 -0.074 0.000 2.084 114 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 114 Q C 2.466 178.448 176.000 -0.030 0.000 0.978 114 Q CA 1.836 57.578 55.803 -0.101 0.000 0.844 114 Q CB -0.632 27.969 28.738 -0.229 0.000 0.898 114 Q HN 0.589 nan 8.270 nan 0.000 0.426 115 A N 1.321 124.147 122.820 0.011 0.000 1.877 115 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 115 A C 2.382 179.958 177.584 -0.014 0.000 1.186 115 A CA 2.150 54.209 52.037 0.037 0.000 0.620 115 A CB -0.827 18.240 19.000 0.112 0.000 0.822 115 A HN 0.372 nan 8.150 nan 0.000 0.443 116 A N -0.212 122.566 122.820 -0.070 0.000 1.908 116 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 116 A C 2.240 179.803 177.584 -0.036 0.000 1.181 116 A CA 1.716 53.675 52.037 -0.130 0.000 0.627 116 A CB -0.496 18.388 19.000 -0.194 0.000 0.818 116 A HN 0.570 nan 8.150 nan 0.000 0.445 117 R N -0.596 119.902 120.500 -0.003 0.000 2.081 117 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 117 R C 1.955 178.287 176.300 0.053 0.000 1.131 117 R CA 1.475 57.589 56.100 0.024 0.000 0.960 117 R CB -0.426 29.884 30.300 0.018 0.000 0.856 117 R HN 0.442 nan 8.270 nan 0.000 0.436 118 I N 1.062 121.669 120.570 0.062 0.000 2.226 118 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 118 I C 2.314 178.576 176.117 0.242 0.000 1.100 118 I CA 1.464 62.843 61.300 0.131 0.000 1.374 118 I CB -0.932 37.152 38.000 0.139 0.000 1.057 118 I HN 0.211 nan 8.210 nan 0.000 0.413 119 L N -0.051 121.254 121.223 0.136 0.000 2.083 119 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 119 L C 2.587 179.518 176.870 0.102 0.000 1.083 119 L CA 1.152 56.028 54.840 0.061 0.000 0.752 119 L CB -0.443 41.578 42.059 -0.062 0.000 0.899 119 L HN 0.143 nan 8.230 nan 0.000 0.433 120 R N 0.255 120.807 120.500 0.088 0.000 2.275 120 R HA -0.028 4.312 4.340 -0.000 0.000 0.199 120 R C 0.445 176.819 176.300 0.122 0.000 0.989 120 R CA 0.276 56.426 56.100 0.083 0.000 1.016 120 R CB 0.053 30.383 30.300 0.050 0.000 0.918 120 R HN 0.284 nan 8.270 nan 0.000 0.473 121 Q N -0.123 119.774 119.800 0.162 0.000 2.475 121 Q HA -0.251 4.089 4.340 -0.000 0.000 0.280 121 Q C -0.388 175.655 176.000 0.071 0.000 1.234 121 Q CA 0.713 56.586 55.803 0.118 0.000 0.873 121 Q CB -1.223 27.590 28.738 0.126 0.000 1.256 121 Q HN 0.440 nan 8.270 nan 0.000 0.475 122 D N 0.761 121.199 120.400 0.063 0.000 2.144 122 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 122 D C 1.701 178.022 176.300 0.036 0.000 0.984 122 D CA 1.419 55.449 54.000 0.049 0.000 0.834 122 D CB 0.026 40.853 40.800 0.044 0.000 0.955 122 D HN 0.438 nan 8.370 nan 0.000 0.465 123 K N 0.657 121.072 120.400 0.024 0.000 2.057 123 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 123 K C 2.030 178.634 176.600 0.007 0.000 1.050 123 K CA 1.158 57.450 56.287 0.010 0.000 0.935 123 K CB -0.009 32.488 32.500 -0.004 0.000 0.715 123 K HN 0.015 nan 8.250 nan 0.000 0.439 124 A N 0.919 123.742 122.820 0.005 0.000 1.933 124 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 124 A C 2.055 179.654 177.584 0.024 0.000 1.175 124 A CA 1.679 53.718 52.037 0.004 0.000 0.628 124 A CB -0.482 18.514 19.000 -0.006 0.000 0.814 124 A HN 0.453 nan 8.150 nan 0.000 0.444 125 M N 0.135 119.759 119.600 0.041 0.000 2.099 125 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 125 M C 1.182 177.512 176.300 0.049 0.000 1.067 125 M CA 2.102 57.436 55.300 0.057 0.000 1.124 125 M CB -0.473 32.171 32.600 0.072 0.000 1.353 125 M HN 0.336 nan 8.290 nan 0.000 0.410 126 D N 0.023 120.446 120.400 0.039 0.000 2.144 126 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 126 D C 1.971 178.287 176.300 0.027 0.000 0.984 126 D CA 1.188 55.209 54.000 0.035 0.000 0.834 126 D CB -0.433 40.383 40.800 0.027 0.000 0.955 126 D HN 0.506 nan 8.370 nan 0.000 0.465 127 E N 1.151 121.360 120.200 0.016 0.000 2.077 127 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 127 E C 1.732 178.338 176.600 0.009 0.000 0.989 127 E CA 0.952 57.354 56.400 0.005 0.000 0.800 127 E CB 0.140 29.836 29.700 -0.006 0.000 0.746 127 E HN 0.229 nan 8.360 nan 0.000 0.452 128 K N -0.046 120.366 120.400 0.020 0.000 2.002 128 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 128 K C 2.286 178.915 176.600 0.048 0.000 1.048 128 K CA 1.356 57.659 56.287 0.027 0.000 0.930 128 K CB -0.145 32.376 32.500 0.034 0.000 0.714 128 K HN -0.025 nan 8.250 nan 0.000 0.438 129 V N 1.495 121.447 119.914 0.063 0.000 2.332 129 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 129 V C 2.303 178.470 176.094 0.121 0.000 1.055 129 V CA 2.093 64.449 62.300 0.093 0.000 1.038 129 V CB -0.740 31.132 31.823 0.082 0.000 0.651 129 V HN 0.398 nan 8.190 nan 0.000 0.450 130 A N -0.207 122.652 122.820 0.064 0.000 1.972 130 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 130 A C 2.288 179.836 177.584 -0.060 0.000 1.169 130 A CA 1.678 53.733 52.037 0.029 0.000 0.635 130 A CB -0.429 18.571 19.000 0.001 0.000 0.810 130 A HN 0.557 nan 8.150 nan 0.000 0.446 131 R N -2.223 118.246 120.500 -0.052 0.000 2.317 131 R HA 0.187 4.527 4.340 -0.000 0.000 0.208 131 R C -0.254 176.011 176.300 -0.058 0.000 0.914 131 R CA 0.459 56.482 56.100 -0.127 0.000 1.060 131 R CB -0.192 30.075 30.300 -0.056 0.000 1.015 131 R HN 0.802 nan 8.270 nan 0.000 0.498 132 H N -1.336 117.737 119.070 0.005 0.000 3.071 132 H HA -0.152 4.404 4.556 -0.000 0.000 0.243 132 H C -0.569 174.761 175.328 0.003 0.000 1.221 132 H CA 0.192 56.243 56.048 0.006 0.000 1.109 132 H CB -0.930 28.835 29.762 0.004 0.000 1.236 132 H HN 0.182 nan 8.280 nan 0.000 0.332 133 D N 1.316 121.783 120.400 0.111 0.000 2.411 133 D HA 0.167 4.807 4.640 -0.000 0.000 0.225 133 D C 0.762 177.093 176.300 0.051 0.000 1.156 133 D CA -0.348 53.684 54.000 0.054 0.000 0.874 133 D CB 0.449 41.264 40.800 0.025 0.000 1.034 133 D HN 0.433 nan 8.370 nan 0.000 0.502 134 L N 3.130 124.377 121.223 0.041 0.000 2.685 134 L HA 0.255 4.595 4.340 -0.000 0.000 0.233 134 L C 0.904 177.798 176.870 0.041 0.000 1.173 134 L CA -0.222 54.651 54.840 0.054 0.000 0.961 134 L CB -0.100 41.988 42.059 0.048 0.000 1.217 134 L HN 0.064 nan 8.230 nan 0.000 0.478 135 R N 0.737 121.219 120.500 -0.030 0.000 2.389 135 R HA 0.026 4.366 4.340 -0.000 0.000 0.295 135 R C 0.708 176.945 176.300 -0.105 0.000 1.075 135 R CA -0.214 55.784 56.100 -0.170 0.000 1.005 135 R CB 0.677 30.847 30.300 -0.217 0.000 0.987 135 R HN 0.268 nan 8.270 nan 0.000 0.452 136 W N 1.669 122.978 121.300 0.015 0.000 2.443 136 W HA 0.132 4.792 4.660 -0.000 0.000 0.296 136 W C 0.433 176.964 176.519 0.019 0.000 1.202 136 W CA -0.174 57.182 57.345 0.018 0.000 1.312 136 W CB -0.721 28.750 29.460 0.018 0.000 1.120 136 W HN 0.463 nan 8.180 nan 0.000 0.536 137 A N 3.818 126.563 122.820 -0.125 0.000 2.520 137 A HA 0.150 4.470 4.320 -0.000 0.000 0.235 137 A C -1.323 176.241 177.584 -0.035 0.000 1.065 137 A CA -0.429 51.587 52.037 -0.035 0.000 0.764 137 A CB -0.344 18.504 19.000 -0.254 0.000 1.002 137 A HN 0.116 nan 8.150 nan 0.000 0.502 138 P HA 0.123 nan 4.420 nan 0.000 0.262 138 P C -0.148 177.215 177.300 0.104 0.000 1.651 138 P CA 0.050 63.189 63.100 0.065 0.000 1.119 138 P CB -0.033 31.688 31.700 0.034 0.000 1.552 139 T N 1.475 116.103 114.554 0.123 0.000 4.508 139 T HA 0.180 4.530 4.350 -0.000 0.000 0.232 139 T C 0.680 175.470 174.700 0.150 0.000 1.027 139 T CA 0.012 62.185 62.100 0.123 0.000 0.999 139 T CB -0.907 68.026 68.868 0.108 0.000 1.402 139 T HN 0.184 nan 8.240 nan 0.000 1.003 140 I N 1.789 122.450 120.570 0.151 0.000 2.575 140 I HA 0.469 4.638 4.170 -0.000 0.000 0.285 140 I C 0.958 177.149 176.117 0.124 0.000 1.085 140 I CA -0.276 61.105 61.300 0.136 0.000 1.403 140 I CB 0.617 38.693 38.000 0.126 0.000 1.409 140 I HN 0.419 nan 8.210 nan 0.000 0.557 141 G N 6.356 115.207 108.800 0.085 0.000 2.448 141 G HA2 0.440 4.400 3.960 -0.000 0.000 0.285 141 G HA3 0.440 4.400 3.960 -0.000 0.000 0.285 141 G C -0.719 174.195 174.900 0.023 0.000 1.176 141 G CA -0.692 44.447 45.100 0.064 0.000 0.852 141 G HN 0.664 nan 8.290 nan 0.000 0.530 142 R N 1.059 121.550 120.500 -0.014 0.000 2.338 142 R HA 0.251 4.591 4.340 -0.000 0.000 0.317 142 R C -0.349 175.913 176.300 -0.063 0.000 0.968 142 R CA -0.481 55.575 56.100 -0.073 0.000 0.849 142 R CB 1.992 32.181 30.300 -0.184 0.000 1.128 142 R HN 0.592 nan 8.270 nan 0.000 0.448 143 E N 1.477 121.647 120.200 -0.049 0.000 2.373 143 E HA -0.011 4.338 4.350 -0.000 0.000 0.267 143 E C 0.880 177.435 176.600 -0.075 0.000 1.032 143 E CA -0.319 56.058 56.400 -0.038 0.000 0.889 143 E CB 1.240 30.937 29.700 -0.006 0.000 0.984 143 E HN 0.309 nan 8.360 nan 0.000 0.425 144 V N 3.711 123.551 119.914 -0.123 0.000 2.407 144 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 144 V C 2.240 178.286 176.094 -0.080 0.000 1.055 144 V CA 2.398 64.573 62.300 -0.209 0.000 1.049 144 V CB -0.744 30.727 31.823 -0.587 0.000 0.662 144 V HN 0.674 nan 8.190 nan 0.000 0.455 145 R N 0.464 120.969 120.500 0.009 0.000 2.189 145 R HA -0.116 4.224 4.340 -0.000 0.000 0.223 145 R C 1.372 177.675 176.300 0.005 0.000 1.092 145 R CA 1.827 57.949 56.100 0.037 0.000 0.989 145 R CB -0.550 29.788 30.300 0.064 0.000 0.876 145 R HN 0.353 nan 8.270 nan 0.000 0.457 146 D N 0.322 120.713 120.400 -0.016 0.000 2.355 146 D HA 0.004 4.644 4.640 -0.000 0.000 0.218 146 D C -0.021 176.261 176.300 -0.029 0.000 1.004 146 D CA 0.613 54.599 54.000 -0.022 0.000 0.880 146 D CB 0.178 40.958 40.800 -0.033 0.000 0.911 146 D HN 0.245 nan 8.370 nan 0.000 0.528 147 Q N 0.011 119.790 119.800 -0.035 0.000 2.205 147 Q HA 0.380 4.720 4.340 -0.000 0.000 0.249 147 Q C -0.215 175.782 176.000 -0.004 0.000 0.948 147 Q CA -0.712 55.072 55.803 -0.031 0.000 0.895 147 Q CB 1.931 30.641 28.738 -0.047 0.000 1.249 147 Q HN -0.155 nan 8.270 nan 0.000 0.458 148 V N 1.550 121.470 119.914 0.009 0.000 2.370 148 V HA 0.279 4.399 4.120 -0.000 0.000 0.279 148 V C -0.268 175.859 176.094 0.056 0.000 1.029 148 V CA -0.629 61.691 62.300 0.033 0.000 0.870 148 V CB 1.610 33.455 31.823 0.036 0.000 0.984 148 V HN 0.451 nan 8.190 nan 0.000 0.451 149 V N 4.417 124.378 119.914 0.078 0.000 2.347 149 V HA 0.597 4.717 4.120 -0.000 0.000 0.280 149 V C 0.780 176.974 176.094 0.166 0.000 1.021 149 V CA -0.399 61.978 62.300 0.129 0.000 0.847 149 V CB 1.596 33.496 31.823 0.128 0.000 0.990 149 V HN 0.924 nan 8.190 nan 0.000 0.444 150 G N 4.022 112.928 108.800 0.176 0.000 2.329 150 G HA2 0.525 4.485 3.960 -0.000 0.000 0.309 150 G HA3 0.525 4.485 3.960 -0.000 0.000 0.309 150 G C -0.680 174.341 174.900 0.201 0.000 1.110 150 G CA -0.271 44.932 45.100 0.170 0.000 0.923 150 G HN 0.547 nan 8.290 nan 0.000 0.430 151 V N 3.575 123.614 119.914 0.209 0.000 2.347 151 V HA 0.205 4.325 4.120 -0.000 0.000 0.280 151 V C 0.109 176.321 176.094 0.197 0.000 1.021 151 V CA -0.715 61.718 62.300 0.221 0.000 0.847 151 V CB 1.549 33.524 31.823 0.254 0.000 0.990 151 V HN 0.482 nan 8.190 nan 0.000 0.444 152 V N 4.725 124.744 119.914 0.176 0.000 2.322 152 V HA 0.766 4.886 4.120 -0.000 0.000 0.258 152 V C 0.752 176.955 176.094 0.182 0.000 1.074 152 V CA 0.426 62.843 62.300 0.195 0.000 0.909 152 V CB 0.276 32.188 31.823 0.150 0.000 1.090 152 V HN 1.261 nan 8.190 nan 0.000 0.486 153 G N 3.459 112.364 108.800 0.175 0.000 3.444 153 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.685 153 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.685 153 G C -0.151 174.823 174.900 0.123 0.000 1.145 153 G CA -0.356 44.822 45.100 0.131 0.000 0.973 153 G HN 1.011 nan 8.290 nan 0.000 0.525 154 T N 0.602 115.215 114.554 0.097 0.000 3.316 154 T HA 0.655 5.005 4.350 -0.000 0.000 0.253 154 T C 1.262 175.967 174.700 0.010 0.000 0.995 154 T CA 0.701 62.839 62.100 0.064 0.000 1.031 154 T CB 0.876 69.814 68.868 0.116 0.000 1.125 154 T HN 1.597 nan 8.240 nan 0.000 0.539 155 G N 0.435 109.229 108.800 -0.010 0.000 2.494 155 G HA2 0.273 4.232 3.960 -0.000 0.000 0.270 155 G HA3 0.273 4.232 3.960 -0.000 0.000 0.270 155 G C 0.790 175.624 174.900 -0.111 0.000 1.423 155 G CA -0.516 44.521 45.100 -0.104 0.000 1.055 155 G HN 0.436 nan 8.290 nan 0.000 0.536 156 H N -0.677 118.394 119.070 0.003 0.000 2.290 156 H HA -0.090 4.466 4.556 -0.000 0.000 0.298 156 H C 2.710 178.018 175.328 -0.034 0.000 1.087 156 H CA 1.741 57.778 56.048 -0.018 0.000 1.291 156 H CB -0.205 29.541 29.762 -0.027 0.000 1.369 156 H HN 0.315 nan 8.280 nan 0.000 0.492 157 I N 0.360 120.986 120.570 0.093 0.000 2.127 157 I HA -0.193 3.977 4.170 -0.000 0.000 0.241 157 I C 2.916 178.944 176.117 -0.149 0.000 1.075 157 I CA 1.269 62.565 61.300 -0.006 0.000 1.334 157 I CB -0.761 37.262 38.000 0.038 0.000 1.040 157 I HN 0.238 nan 8.210 nan 0.000 0.405 158 G N 0.238 108.947 108.800 -0.151 0.000 2.529 158 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 158 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 158 G C 1.567 176.436 174.900 -0.051 0.000 1.177 158 G CA 0.827 45.832 45.100 -0.159 0.000 0.773 158 G HN 0.454 nan 8.290 nan 0.000 0.573 159 Q N -0.337 119.437 119.800 -0.042 0.000 2.124 159 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 159 Q C 2.860 178.838 176.000 -0.037 0.000 0.977 159 Q CA 1.230 57.000 55.803 -0.056 0.000 0.850 159 Q CB -0.228 28.483 28.738 -0.046 0.000 0.901 159 Q HN 0.413 nan 8.270 nan 0.000 0.429 160 V N 0.532 120.441 119.914 -0.009 0.000 2.358 160 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 160 V C 1.881 177.982 176.094 0.012 0.000 1.047 160 V CA 1.727 64.026 62.300 -0.001 0.000 1.035 160 V CB -0.565 31.265 31.823 0.012 0.000 0.658 160 V HN 0.329 nan 8.190 nan 0.000 0.452 161 F N 0.155 120.024 119.950 -0.135 0.000 2.216 161 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 161 F C 2.264 178.031 175.800 -0.056 0.000 1.085 161 F CA 1.695 59.633 58.000 -0.104 0.000 1.326 161 F CB -0.172 38.694 39.000 -0.224 0.000 1.027 161 F HN 0.064 nan 8.300 nan 0.000 0.497 162 M N -0.090 119.499 119.600 -0.018 0.000 2.117 162 M HA -0.257 4.223 4.480 -0.000 0.000 0.262 162 M C 2.408 178.620 176.300 -0.147 0.000 1.065 162 M CA 2.074 57.304 55.300 -0.117 0.000 1.114 162 M CB -0.750 31.743 32.600 -0.179 0.000 1.361 162 M HN 0.305 nan 8.290 nan 0.000 0.408 163 Q N 1.133 120.866 119.800 -0.113 0.000 2.084 163 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 163 Q C 1.873 177.829 176.000 -0.075 0.000 0.978 163 Q CA 1.616 57.373 55.803 -0.077 0.000 0.844 163 Q CB -0.133 28.573 28.738 -0.054 0.000 0.898 163 Q HN 0.551 nan 8.270 nan 0.000 0.426 164 I N 0.441 120.949 120.570 -0.103 0.000 2.179 164 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 164 I C 2.327 178.448 176.117 0.006 0.000 1.088 164 I CA 0.867 62.131 61.300 -0.060 0.000 1.357 164 I CB -0.261 37.704 38.000 -0.059 0.000 1.051 164 I HN 0.310 nan 8.210 nan 0.000 0.409 165 M N 0.041 119.528 119.600 -0.188 0.000 2.159 165 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 165 M C 2.127 178.439 176.300 0.021 0.000 1.063 165 M CA 1.609 56.833 55.300 -0.127 0.000 1.110 165 M CB -1.318 31.063 32.600 -0.365 0.000 1.374 165 M HN 0.275 nan 8.290 nan 0.000 0.411 166 E N 0.063 120.258 120.200 -0.009 0.000 2.110 166 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 166 E C 2.141 178.761 176.600 0.033 0.000 0.988 166 E CA 1.181 57.598 56.400 0.030 0.000 0.804 166 E CB -0.316 29.405 29.700 0.035 0.000 0.745 166 E HN 0.627 nan 8.360 nan 0.000 0.458 167 G N 0.285 109.089 108.800 0.007 0.000 2.448 167 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 167 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 167 G C 1.191 176.049 174.900 -0.069 0.000 1.127 167 G CA 0.241 45.310 45.100 -0.051 0.000 0.766 167 G HN 0.151 nan 8.290 nan 0.000 0.552 168 F N 0.520 120.434 119.950 -0.061 0.000 2.558 168 F HA 0.248 4.775 4.527 -0.000 0.000 0.298 168 F C 2.205 177.982 175.800 -0.038 0.000 1.119 168 F CA 1.031 59.001 58.000 -0.050 0.000 1.451 168 F CB 0.423 39.387 39.000 -0.060 0.000 1.091 168 F HN 0.296 nan 8.300 nan 0.000 0.563 169 G N -0.160 108.717 108.800 0.128 0.000 2.144 169 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 169 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 169 G C 0.291 175.228 174.900 0.062 0.000 0.988 169 G CA -0.245 44.899 45.100 0.073 0.000 0.659 169 G HN 0.580 nan 8.290 nan 0.000 0.522 170 A N -0.099 122.761 122.820 0.066 0.000 2.366 170 A HA 0.668 4.988 4.320 -0.000 0.000 0.249 170 A C 0.629 178.236 177.584 0.038 0.000 1.084 170 A CA 0.694 52.750 52.037 0.032 0.000 0.794 170 A CB 0.433 19.434 19.000 0.002 0.000 1.034 170 A HN 0.933 nan 8.150 nan 0.000 0.491 171 K N 1.351 121.772 120.400 0.034 0.000 2.312 171 K HA 0.458 4.778 4.320 -0.000 0.000 0.287 171 K C -1.243 175.401 176.600 0.073 0.000 1.062 171 K CA -0.256 56.059 56.287 0.046 0.000 0.934 171 K CB 0.585 33.102 32.500 0.028 0.000 1.027 171 K HN 0.340 nan 8.250 nan 0.000 0.478 172 V N 7.185 127.172 119.914 0.122 0.000 2.398 172 V HA 0.406 4.526 4.120 -0.000 0.000 0.286 172 V C 0.108 176.334 176.094 0.221 0.000 1.026 172 V CA -0.728 61.668 62.300 0.161 0.000 0.868 172 V CB 0.875 32.789 31.823 0.152 0.000 0.982 172 V HN 0.798 nan 8.190 nan 0.000 0.443 173 I N 1.691 122.361 120.570 0.167 0.000 2.846 173 I HA 0.918 5.088 4.170 -0.000 0.000 0.307 173 I C -0.405 175.794 176.117 0.138 0.000 1.053 173 I CA -0.298 61.096 61.300 0.157 0.000 1.050 173 I CB 2.767 40.835 38.000 0.114 0.000 1.239 173 I HN 0.482 nan 8.210 nan 0.000 0.439 174 T N 1.921 116.548 114.554 0.123 0.000 2.843 174 T HA 0.489 4.839 4.350 -0.000 0.000 0.302 174 T C -2.090 172.803 174.700 0.322 0.000 1.232 174 T CA -0.439 61.743 62.100 0.138 0.000 1.009 174 T CB 1.847 70.685 68.868 -0.049 0.000 1.254 174 T HN 0.611 nan 8.240 nan 0.000 0.504 175 Y N 1.753 122.178 120.300 0.208 0.000 2.386 175 Y HA 0.617 5.167 4.550 -0.000 0.000 0.334 175 Y C -1.448 174.548 175.900 0.160 0.000 1.002 175 Y CA -0.775 57.438 58.100 0.188 0.000 1.068 175 Y CB 1.452 39.930 38.460 0.031 0.000 1.203 175 Y HN 0.556 nan 8.280 nan 0.000 0.443 176 D N 6.057 126.057 120.400 -0.667 0.000 2.977 176 D HA 0.161 4.801 4.640 -0.000 0.000 0.220 176 D C 0.681 176.467 176.300 -0.858 0.000 1.267 176 D CA -0.343 53.318 54.000 -0.565 0.000 0.884 176 D CB 1.614 42.324 40.800 -0.151 0.000 1.667 176 D HN 0.765 nan 8.370 nan 0.000 0.536 177 I N -0.279 119.822 120.570 -0.781 0.000 2.361 177 I HA 0.083 4.253 4.170 -0.000 0.000 0.251 177 I C 0.320 176.023 176.117 -0.689 0.000 1.133 177 I CA 0.883 61.716 61.300 -0.779 0.000 1.413 177 I CB -0.240 37.268 38.000 -0.820 0.000 1.073 177 I HN 0.079 nan 8.210 nan 0.000 0.424 178 F N 2.893 122.689 119.950 -0.258 0.000 2.311 178 F HA 0.501 5.028 4.527 -0.000 0.000 0.371 178 F C 0.395 176.030 175.800 -0.275 0.000 1.083 178 F CA -1.037 56.834 58.000 -0.214 0.000 1.113 178 F CB 0.587 39.510 39.000 -0.130 0.000 1.349 178 F HN -0.208 nan 8.300 nan 0.000 0.470 179 R N 1.984 122.332 120.500 -0.253 0.000 2.489 179 R HA 0.015 4.355 4.340 -0.000 0.000 0.287 179 R C 0.312 176.576 176.300 -0.059 0.000 1.053 179 R CA -0.345 55.462 56.100 -0.487 0.000 1.036 179 R CB 0.397 30.258 30.300 -0.732 0.000 0.966 179 R HN 0.547 nan 8.270 nan 0.000 0.432 180 N N 4.556 123.357 118.700 0.168 0.000 2.468 180 N HA -0.006 4.734 4.740 -0.000 0.000 0.265 180 N C -1.772 173.853 175.510 0.192 0.000 1.199 180 N CA -1.360 51.791 53.050 0.169 0.000 0.928 180 N CB 1.197 39.784 38.487 0.166 0.000 1.059 180 N HN 0.269 nan 8.380 nan 0.000 0.467 181 P HA -0.131 nan 4.420 nan 0.000 0.215 181 P C 0.861 178.228 177.300 0.112 0.000 1.157 181 P CA 1.325 64.481 63.100 0.093 0.000 0.868 181 P CB 0.322 32.053 31.700 0.051 0.000 0.788 182 E N -0.609 119.651 120.200 0.100 0.000 2.106 182 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 182 E C 2.087 178.769 176.600 0.137 0.000 0.984 182 E CA 0.818 57.276 56.400 0.096 0.000 0.806 182 E CB -0.454 29.289 29.700 0.072 0.000 0.750 182 E HN 0.230 nan 8.360 nan 0.000 0.458 183 L N 0.495 121.815 121.223 0.162 0.000 2.093 183 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 183 L C 2.576 179.590 176.870 0.241 0.000 1.085 183 L CA 1.106 56.058 54.840 0.186 0.000 0.755 183 L CB -0.361 41.689 42.059 -0.015 0.000 0.904 183 L HN 0.161 nan 8.230 nan 0.000 0.435 184 E N 0.717 121.123 120.200 0.344 0.000 2.072 184 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 184 E C 2.171 178.874 176.600 0.172 0.000 0.985 184 E CA 1.174 57.790 56.400 0.360 0.000 0.801 184 E CB 0.161 30.038 29.700 0.296 0.000 0.750 184 E HN 0.298 nan 8.360 nan 0.000 0.452 185 K N 0.350 120.827 120.400 0.127 0.000 2.063 185 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 185 K C 1.926 178.547 176.600 0.035 0.000 1.048 185 K CA 1.534 57.863 56.287 0.070 0.000 0.928 185 K CB 0.048 32.584 32.500 0.061 0.000 0.713 185 K HN -0.009 nan 8.250 nan 0.000 0.442 186 K N -0.717 119.706 120.400 0.040 0.000 2.555 186 K HA 0.000 4.320 4.320 -0.000 0.000 0.193 186 K C 0.693 177.154 176.600 -0.232 0.000 1.032 186 K CA 0.595 56.838 56.287 -0.073 0.000 1.004 186 K CB 0.369 32.864 32.500 -0.009 0.000 0.804 186 K HN 0.394 nan 8.250 nan 0.000 0.496 187 G N 0.610 109.342 108.800 -0.113 0.000 2.137 187 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.237 187 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.237 187 G C 0.325 175.117 174.900 -0.181 0.000 1.002 187 G CA 0.053 45.082 45.100 -0.119 0.000 0.702 187 G HN 0.311 nan 8.290 nan 0.000 0.515 188 Y N -0.837 119.384 120.300 -0.132 0.000 2.314 188 Y HA 0.217 4.767 4.550 -0.000 0.000 0.293 188 Y C 1.775 177.559 175.900 -0.194 0.000 1.129 188 Y CA 0.776 58.747 58.100 -0.215 0.000 1.201 188 Y CB -0.065 38.164 38.460 -0.385 0.000 0.999 188 Y HN 0.458 nan 8.280 nan 0.000 0.541 189 Y N 0.341 120.742 120.300 0.168 0.000 2.359 189 Y HA 0.304 4.854 4.550 -0.000 0.000 0.330 189 Y C 0.557 176.510 175.900 0.087 0.000 1.143 189 Y CA -1.202 56.964 58.100 0.109 0.000 1.318 189 Y CB 0.506 39.000 38.460 0.057 0.000 1.234 189 Y HN -0.275 nan 8.280 nan 0.000 0.522 190 V N -0.733 119.353 119.914 0.287 0.000 2.837 190 V HA 0.300 4.420 4.120 -0.000 0.000 0.310 190 V C 0.223 176.443 176.094 0.211 0.000 1.059 190 V CA -0.856 61.559 62.300 0.192 0.000 1.004 190 V CB 1.752 33.656 31.823 0.134 0.000 1.045 190 V HN 0.722 nan 8.190 nan 0.000 0.465 191 D N 1.322 121.804 120.400 0.135 0.000 2.183 191 D HA 0.039 4.678 4.640 -0.000 0.000 0.203 191 D C 1.047 177.444 176.300 0.162 0.000 0.969 191 D CA 1.673 55.745 54.000 0.120 0.000 0.842 191 D CB 0.275 41.114 40.800 0.065 0.000 0.957 191 D HN 0.873 nan 8.370 nan 0.000 0.484 192 S N -1.411 114.338 115.700 0.082 0.000 2.661 192 S HA 0.400 4.870 4.470 -0.000 0.000 0.285 192 S C 0.912 175.277 174.600 -0.393 0.000 1.138 192 S CA -0.831 57.325 58.200 -0.073 0.000 0.855 192 S CB 1.540 64.682 63.200 -0.097 0.000 1.136 192 S HN -0.062 nan 8.310 nan 0.000 0.484 193 L N 0.600 121.330 121.223 -0.822 0.000 2.046 193 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 193 L C 1.849 178.144 176.870 -0.958 0.000 1.077 193 L CA 1.593 55.801 54.840 -1.052 0.000 0.747 193 L CB -0.597 40.872 42.059 -0.983 0.000 0.896 193 L HN 0.716 nan 8.230 nan 0.000 0.432 194 D N -0.009 120.097 120.400 -0.490 0.000 2.149 194 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 194 D C 1.799 178.010 176.300 -0.148 0.000 0.990 194 D CA 1.177 55.055 54.000 -0.204 0.000 0.839 194 D CB -0.194 40.573 40.800 -0.054 0.000 0.948 194 D HN 0.303 nan 8.370 nan 0.000 0.460 195 D N 0.088 120.399 120.400 -0.148 0.000 2.144 195 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 195 D C 2.262 178.522 176.300 -0.067 0.000 0.984 195 D CA 0.231 54.191 54.000 -0.067 0.000 0.834 195 D CB -0.211 40.572 40.800 -0.028 0.000 0.955 195 D HN 0.227 nan 8.370 nan 0.000 0.465 196 L N 0.080 121.202 121.223 -0.169 0.000 2.027 196 L HA -0.227 4.113 4.340 -0.000 0.000 0.206 196 L C 2.313 179.183 176.870 -0.000 0.000 1.074 196 L CA 1.227 56.003 54.840 -0.107 0.000 0.745 196 L CB -0.257 41.687 42.059 -0.192 0.000 0.898 196 L HN -0.044 nan 8.230 nan 0.000 0.433 197 Y N 0.270 120.559 120.300 -0.019 0.000 2.181 197 Y HA -0.289 4.261 4.550 -0.000 0.000 0.288 197 Y C 2.642 178.539 175.900 -0.006 0.000 1.146 197 Y CA 1.477 59.567 58.100 -0.017 0.000 1.164 197 Y CB -1.005 37.435 38.460 -0.034 0.000 0.982 197 Y HN 0.230 nan 8.280 nan 0.000 0.515 198 K N 0.216 120.701 120.400 0.141 0.000 2.057 198 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 198 K C 1.842 178.480 176.600 0.063 0.000 1.049 198 K CA 1.866 58.201 56.287 0.081 0.000 0.931 198 K CB -0.081 32.448 32.500 0.048 0.000 0.714 198 K HN 0.403 nan 8.250 nan 0.000 0.440 199 Q N -0.672 119.164 119.800 0.060 0.000 2.339 199 Q HA 0.186 4.526 4.340 -0.000 0.000 0.205 199 Q C -0.142 175.892 176.000 0.057 0.000 0.925 199 Q CA 0.152 55.985 55.803 0.049 0.000 0.898 199 Q CB 0.735 29.499 28.738 0.044 0.000 1.013 199 Q HN 0.251 nan 8.270 nan 0.000 0.504 200 A N 0.999 123.867 122.820 0.079 0.000 2.328 200 A HA 0.116 4.436 4.320 -0.000 0.000 0.284 200 A C -0.024 177.599 177.584 0.065 0.000 1.160 200 A CA -0.444 51.643 52.037 0.083 0.000 0.818 200 A CB 0.455 19.525 19.000 0.118 0.000 1.087 200 A HN 0.086 nan 8.150 nan 0.000 0.504 201 D N 0.913 121.340 120.400 0.044 0.000 2.240 201 D HA 0.073 4.713 4.640 -0.000 0.000 0.206 201 D C 0.036 176.352 176.300 0.026 0.000 0.963 201 D CA 1.284 55.292 54.000 0.014 0.000 0.863 201 D CB 0.407 41.196 40.800 -0.020 0.000 0.973 201 D HN 0.268 nan 8.370 nan 0.000 0.501 202 V N 1.800 121.749 119.914 0.059 0.000 2.540 202 V HA 0.399 4.519 4.120 -0.000 0.000 0.302 202 V C -0.215 175.956 176.094 0.128 0.000 1.035 202 V CA -0.657 61.698 62.300 0.091 0.000 0.873 202 V CB 2.538 34.423 31.823 0.104 0.000 0.992 202 V HN -0.094 nan 8.190 nan 0.000 0.428 203 I N 3.272 123.913 120.570 0.118 0.000 2.447 203 I HA 0.504 4.674 4.170 -0.000 0.000 0.287 203 I C -0.219 175.930 176.117 0.055 0.000 1.023 203 I CA -0.139 61.231 61.300 0.116 0.000 1.083 203 I CB 2.051 40.129 38.000 0.129 0.000 1.245 203 I HN 0.595 nan 8.210 nan 0.000 0.434 204 S N 7.077 122.770 115.700 -0.012 0.000 2.502 204 S HA 0.685 5.155 4.470 -0.000 0.000 0.304 204 S C -0.759 173.657 174.600 -0.307 0.000 1.097 204 S CA -0.605 57.452 58.200 -0.239 0.000 1.045 204 S CB 0.922 63.758 63.200 -0.606 0.000 1.019 204 S HN 0.435 nan 8.310 nan 0.000 0.481 205 L N 5.542 126.506 121.223 -0.431 0.000 2.275 205 L HA 0.543 4.883 4.340 -0.000 0.000 0.288 205 L C -0.022 176.436 176.870 -0.688 0.000 1.046 205 L CA -0.561 54.075 54.840 -0.341 0.000 0.805 205 L CB 0.809 42.785 42.059 -0.137 0.000 1.193 205 L HN 0.723 nan 8.230 nan 0.000 0.426 206 H N 3.272 122.333 119.070 -0.014 0.000 2.790 206 H HA 0.290 4.846 4.556 -0.000 0.000 0.232 206 H C -0.631 174.716 175.328 0.032 0.000 1.313 206 H CA -0.055 55.993 56.048 -0.000 0.000 1.011 206 H CB 0.976 30.722 29.762 -0.026 0.000 2.105 206 H HN 0.401 nan 8.280 nan 0.000 0.580 207 V N -1.103 118.862 119.914 0.085 0.000 2.960 207 V HA 0.676 4.796 4.120 -0.000 0.000 0.315 207 V C -2.560 173.574 176.094 0.067 0.000 1.087 207 V CA -2.605 59.743 62.300 0.079 0.000 0.982 207 V CB 2.756 34.623 31.823 0.074 0.000 1.039 207 V HN -0.034 nan 8.190 nan 0.000 0.437 208 P HA 0.233 nan 4.420 nan 0.000 0.274 208 P C -0.703 176.627 177.300 0.049 0.000 1.231 208 P CA 0.044 63.178 63.100 0.057 0.000 0.790 208 P CB 0.634 32.367 31.700 0.055 0.000 0.951 209 D N 0.853 121.281 120.400 0.045 0.000 3.085 209 D HA 0.081 4.720 4.640 -0.000 0.000 0.243 209 D C 0.699 177.015 176.300 0.027 0.000 1.232 209 D CA -0.558 53.465 54.000 0.038 0.000 0.913 209 D CB -1.097 39.726 40.800 0.037 0.000 1.108 209 D HN 0.102 nan 8.370 nan 0.000 0.468 210 V N -3.363 116.569 119.914 0.029 0.000 3.376 210 V HA 0.139 4.259 4.120 -0.000 0.000 0.303 210 V C -1.279 174.823 176.094 0.014 0.000 1.100 210 V CA -1.228 61.085 62.300 0.022 0.000 1.126 210 V CB 0.185 32.025 31.823 0.029 0.000 1.085 210 V HN -0.096 nan 8.190 nan 0.000 0.480 211 P HA -0.139 nan 4.420 nan 0.000 0.216 211 P C 1.613 178.914 177.300 0.001 0.000 1.153 211 P CA 2.438 65.535 63.100 -0.005 0.000 0.858 211 P CB -0.118 31.578 31.700 -0.007 0.000 0.789 212 A N -0.620 122.206 122.820 0.009 0.000 2.019 212 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 212 A C 1.813 179.412 177.584 0.025 0.000 1.164 212 A CA 1.695 53.740 52.037 0.014 0.000 0.644 212 A CB -1.029 17.977 19.000 0.011 0.000 0.805 212 A HN 0.168 nan 8.150 nan 0.000 0.449 213 N N -0.597 118.121 118.700 0.030 0.000 2.236 213 N HA 0.131 4.871 4.740 -0.000 0.000 0.196 213 N C -0.185 175.358 175.510 0.055 0.000 1.114 213 N CA 0.056 53.135 53.050 0.047 0.000 0.859 213 N CB 0.408 38.926 38.487 0.051 0.000 0.982 213 N HN 0.186 nan 8.380 nan 0.000 0.493 214 V N 1.942 121.876 119.914 0.033 0.000 2.529 214 V HA -0.015 4.105 4.120 -0.000 0.000 0.292 214 V C 0.776 176.935 176.094 0.108 0.000 1.028 214 V CA 0.090 62.407 62.300 0.029 0.000 1.074 214 V CB -0.576 31.206 31.823 -0.068 0.000 0.958 214 V HN 0.587 nan 8.190 nan 0.000 0.481 215 H N 2.832 121.900 119.070 -0.004 0.000 2.791 215 H HA -0.234 4.322 4.556 -0.000 0.000 0.302 215 H C 1.536 176.858 175.328 -0.010 0.000 1.198 215 H CA 0.608 56.648 56.048 -0.012 0.000 1.145 215 H CB -0.401 29.349 29.762 -0.019 0.000 1.385 215 H HN 0.874 nan 8.280 nan 0.000 0.409 216 M N -1.584 118.081 119.600 0.108 0.000 2.213 216 M HA -0.020 4.460 4.480 -0.000 0.000 0.263 216 M C 0.610 176.923 176.300 0.023 0.000 1.062 216 M CA 1.584 56.927 55.300 0.073 0.000 1.105 216 M CB 0.195 32.846 32.600 0.086 0.000 1.385 216 M HN 0.023 nan 8.290 nan 0.000 0.417 217 I N 3.618 124.173 120.570 -0.024 0.000 2.291 217 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 217 I C -0.622 175.406 176.117 -0.149 0.000 1.064 217 I CA -0.325 60.905 61.300 -0.117 0.000 1.269 217 I CB -0.823 37.102 38.000 -0.124 0.000 1.418 217 I HN 0.484 nan 8.210 nan 0.000 0.485 218 N N 3.533 122.143 118.700 -0.151 0.000 3.157 218 N HA 0.324 5.064 4.740 -0.000 0.000 0.291 218 N C 0.250 175.682 175.510 -0.131 0.000 1.515 218 N CA -0.699 52.270 53.050 -0.135 0.000 0.807 218 N CB 0.685 39.129 38.487 -0.072 0.000 1.672 218 N HN 0.116 nan 8.380 nan 0.000 0.592 219 D N -0.292 120.048 120.400 -0.101 0.000 2.133 219 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 219 D C 1.027 177.277 176.300 -0.085 0.000 0.997 219 D CA 1.437 55.384 54.000 -0.089 0.000 0.840 219 D CB 0.013 40.775 40.800 -0.062 0.000 0.947 219 D HN 0.531 nan 8.370 nan 0.000 0.452 220 E N 0.709 120.868 120.200 -0.068 0.000 2.047 220 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 220 E C 2.333 178.882 176.600 -0.086 0.000 0.987 220 E CA 0.948 57.315 56.400 -0.054 0.000 0.799 220 E CB -0.536 29.149 29.700 -0.025 0.000 0.752 220 E HN 0.333 nan 8.360 nan 0.000 0.449 221 S N 0.980 116.599 115.700 -0.136 0.000 2.383 221 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 221 S C 2.266 176.627 174.600 -0.398 0.000 1.026 221 S CA 0.701 58.726 58.200 -0.291 0.000 0.981 221 S CB -0.585 62.383 63.200 -0.387 0.000 0.818 221 S HN 0.145 nan 8.310 nan 0.000 0.472 222 I N 2.415 122.814 120.570 -0.286 0.000 2.286 222 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 222 I C 3.009 179.033 176.117 -0.154 0.000 1.115 222 I CA 1.113 62.273 61.300 -0.232 0.000 1.392 222 I CB -0.626 37.265 38.000 -0.181 0.000 1.065 222 I HN 0.412 nan 8.210 nan 0.000 0.418 223 A N 0.656 123.407 122.820 -0.115 0.000 1.972 223 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 223 A C 2.260 179.815 177.584 -0.049 0.000 1.169 223 A CA 1.490 53.486 52.037 -0.067 0.000 0.635 223 A CB -0.373 18.599 19.000 -0.048 0.000 0.810 223 A HN 0.342 nan 8.150 nan 0.000 0.446 224 K N -1.133 119.235 120.400 -0.055 0.000 2.366 224 K HA 0.123 4.443 4.320 -0.000 0.000 0.198 224 K C 0.475 177.088 176.600 0.022 0.000 1.044 224 K CA 0.082 56.374 56.287 0.007 0.000 0.973 224 K CB -0.117 32.431 32.500 0.081 0.000 0.767 224 K HN 0.509 nan 8.250 nan 0.000 0.475 225 M N 1.263 120.830 119.600 -0.055 0.000 2.198 225 M HA 0.037 4.517 4.480 -0.000 0.000 0.315 225 M C 0.197 176.501 176.300 0.007 0.000 1.134 225 M CA 0.361 55.648 55.300 -0.022 0.000 1.171 225 M CB 0.511 33.047 32.600 -0.106 0.000 1.413 225 M HN -0.134 nan 8.290 nan 0.000 0.467 226 K N 1.240 121.657 120.400 0.027 0.000 2.295 226 K HA 0.058 4.378 4.320 -0.000 0.000 0.270 226 K C -0.278 176.331 176.600 0.016 0.000 1.011 226 K CA -0.347 55.953 56.287 0.022 0.000 0.953 226 K CB 0.419 32.934 32.500 0.025 0.000 0.956 226 K HN 0.395 nan 8.250 nan 0.000 0.477 227 Q N 1.970 121.780 119.800 0.016 0.000 2.315 227 Q HA -0.114 4.226 4.340 -0.000 0.000 0.289 227 Q C -0.715 175.305 176.000 0.033 0.000 1.044 227 Q CA 1.116 56.934 55.803 0.026 0.000 0.920 227 Q CB 0.164 28.917 28.738 0.024 0.000 1.214 227 Q HN 0.586 nan 8.270 nan 0.000 0.392 228 D N 0.660 121.104 120.400 0.073 0.000 3.090 228 D HA -0.182 4.458 4.640 -0.000 0.000 0.215 228 D C -0.524 175.812 176.300 0.060 0.000 1.140 228 D CA 0.812 54.876 54.000 0.107 0.000 0.937 228 D CB -1.829 38.975 40.800 0.007 0.000 1.108 228 D HN 0.404 nan 8.370 nan 0.000 0.420 229 V N 0.459 120.409 119.914 0.061 0.000 2.763 229 V HA 0.132 4.252 4.120 -0.000 0.000 0.306 229 V C 0.419 176.576 176.094 0.105 0.000 1.059 229 V CA 0.047 62.378 62.300 0.051 0.000 1.138 229 V CB 1.386 33.228 31.823 0.032 0.000 0.940 229 V HN 0.003 nan 8.190 nan 0.000 0.489 230 V N 8.214 128.185 119.914 0.094 0.000 2.384 230 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 230 V C 0.054 176.223 176.094 0.126 0.000 1.020 230 V CA -0.391 61.992 62.300 0.139 0.000 0.850 230 V CB 1.446 33.343 31.823 0.122 0.000 0.987 230 V HN 0.690 nan 8.190 nan 0.000 0.436 231 I N 5.281 125.951 120.570 0.167 0.000 2.377 231 I HA 0.548 4.718 4.170 -0.000 0.000 0.293 231 I C -0.631 175.642 176.117 0.261 0.000 0.987 231 I CA -0.699 60.713 61.300 0.187 0.000 1.185 231 I CB 1.944 40.028 38.000 0.141 0.000 1.341 231 I HN 0.262 nan 8.210 nan 0.000 0.455 232 V N 5.131 125.125 119.914 0.134 0.000 2.588 232 V HA 0.424 4.543 4.120 -0.000 0.000 0.304 232 V C -0.601 175.486 176.094 -0.012 0.000 1.042 232 V CA -0.639 61.679 62.300 0.030 0.000 0.877 232 V CB 1.980 33.784 31.823 -0.031 0.000 0.996 232 V HN 0.724 nan 8.190 nan 0.000 0.425 233 N N 3.349 122.040 118.700 -0.014 0.000 2.617 233 N HA 0.303 5.043 4.740 -0.000 0.000 0.263 233 N C -0.115 175.393 175.510 -0.004 0.000 1.074 233 N CA -0.381 52.663 53.050 -0.009 0.000 0.841 233 N CB 1.900 40.464 38.487 0.128 0.000 1.221 233 N HN 0.485 nan 8.380 nan 0.000 0.529 234 V N 0.694 120.593 119.914 -0.025 0.000 3.376 234 V HA 0.311 4.430 4.120 -0.000 0.000 0.313 234 V C 1.263 177.429 176.094 0.119 0.000 1.393 234 V CA 0.560 62.922 62.300 0.103 0.000 1.125 234 V CB 0.056 31.993 31.823 0.191 0.000 1.037 234 V HN 0.434 nan 8.190 nan 0.000 0.440 235 S N 0.649 116.380 115.700 0.052 0.000 2.346 235 S HA 0.364 4.834 4.470 -0.000 0.000 0.204 235 S C 0.801 175.462 174.600 0.100 0.000 1.008 235 S CA 0.151 58.395 58.200 0.074 0.000 0.925 235 S CB 0.187 63.393 63.200 0.010 0.000 0.903 235 S HN 0.599 nan 8.310 nan 0.000 0.537 236 R N -0.059 120.494 120.500 0.087 0.000 2.548 236 R HA 0.342 4.682 4.340 -0.000 0.000 0.280 236 R C 0.909 177.267 176.300 0.097 0.000 1.061 236 R CA 0.052 56.207 56.100 0.091 0.000 0.915 236 R CB 0.783 31.125 30.300 0.071 0.000 1.210 236 R HN 0.455 nan 8.270 nan 0.000 0.442 237 G N 2.880 111.736 108.800 0.095 0.000 2.529 237 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 237 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 237 G C -1.108 173.841 174.900 0.082 0.000 1.177 237 G CA 0.889 46.040 45.100 0.085 0.000 0.773 237 G HN 0.374 nan 8.290 nan 0.000 0.573 238 P HA 0.095 nan 4.420 nan 0.000 0.239 238 P C 1.718 179.118 177.300 0.167 0.000 1.184 238 P CA 0.271 63.434 63.100 0.107 0.000 0.760 238 P CB -0.041 31.677 31.700 0.031 0.000 0.884 239 L N -1.960 119.336 121.223 0.121 0.000 2.201 239 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 239 L C 0.713 177.645 176.870 0.104 0.000 1.105 239 L CA 0.779 55.685 54.840 0.110 0.000 0.775 239 L CB -0.240 41.865 42.059 0.078 0.000 0.913 239 L HN -0.171 nan 8.230 nan 0.000 0.440 240 V N -0.319 119.645 119.914 0.083 0.000 2.495 240 V HA 0.173 4.293 4.120 -0.000 0.000 0.298 240 V C -0.476 175.491 176.094 -0.212 0.000 1.031 240 V CA -0.898 61.383 62.300 -0.032 0.000 0.871 240 V CB 1.998 33.843 31.823 0.036 0.000 0.988 240 V HN -0.027 nan 8.190 nan 0.000 0.432 241 D N 3.340 123.468 120.400 -0.454 0.000 2.402 241 D HA 0.109 4.749 4.640 -0.000 0.000 0.235 241 D C 1.310 177.440 176.300 -0.283 0.000 1.226 241 D CA 0.151 53.758 54.000 -0.656 0.000 0.918 241 D CB 1.437 41.841 40.800 -0.659 0.000 1.043 241 D HN 0.614 nan 8.370 nan 0.000 0.506 242 T N 2.667 117.134 114.554 -0.145 0.000 2.665 242 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 242 T C 1.067 175.731 174.700 -0.059 0.000 1.035 242 T CA 1.262 63.351 62.100 -0.020 0.000 1.151 242 T CB -0.022 68.944 68.868 0.164 0.000 0.862 242 T HN 0.423 nan 8.240 nan 0.000 0.438 243 D N 1.142 121.504 120.400 -0.062 0.000 2.149 243 D HA -0.017 4.622 4.640 -0.000 0.000 0.198 243 D C 2.337 178.583 176.300 -0.090 0.000 0.990 243 D CA 1.186 55.153 54.000 -0.056 0.000 0.839 243 D CB -0.526 40.249 40.800 -0.042 0.000 0.948 243 D HN 0.433 nan 8.370 nan 0.000 0.460 244 A N 0.495 123.237 122.820 -0.131 0.000 1.902 244 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 244 A C 2.526 180.013 177.584 -0.162 0.000 1.181 244 A CA 1.345 53.297 52.037 -0.141 0.000 0.623 244 A CB -0.756 18.145 19.000 -0.166 0.000 0.818 244 A HN 0.157 nan 8.150 nan 0.000 0.443 245 V N 0.170 119.953 119.914 -0.218 0.000 2.343 245 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 245 V C 2.410 178.393 176.094 -0.186 0.000 1.051 245 V CA 1.999 64.124 62.300 -0.293 0.000 1.036 245 V CB -0.705 30.768 31.823 -0.584 0.000 0.654 245 V HN 0.571 nan 8.190 nan 0.000 0.451 246 I N -0.504 119.995 120.570 -0.119 0.000 2.226 246 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 246 I C 2.769 178.850 176.117 -0.059 0.000 1.100 246 I CA 1.541 62.804 61.300 -0.062 0.000 1.374 246 I CB -0.417 37.566 38.000 -0.028 0.000 1.057 246 I HN 0.218 nan 8.210 nan 0.000 0.413 247 R N 0.531 120.990 120.500 -0.067 0.000 2.081 247 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 247 R C 2.422 178.686 176.300 -0.060 0.000 1.131 247 R CA 1.513 57.579 56.100 -0.057 0.000 0.960 247 R CB -0.740 29.526 30.300 -0.058 0.000 0.856 247 R HN 0.467 nan 8.270 nan 0.000 0.436 248 G N 1.042 109.794 108.800 -0.081 0.000 2.418 248 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 248 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 248 G C 1.447 176.315 174.900 -0.054 0.000 1.158 248 G CA 0.430 45.485 45.100 -0.074 0.000 0.771 248 G HN 0.125 nan 8.290 nan 0.000 0.545 249 L N 0.335 121.523 121.223 -0.057 0.000 2.027 249 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 249 L C 2.538 179.385 176.870 -0.037 0.000 1.074 249 L CA 1.178 55.994 54.840 -0.040 0.000 0.745 249 L CB -0.356 41.685 42.059 -0.031 0.000 0.898 249 L HN 0.063 nan 8.230 nan 0.000 0.433 250 D N -0.491 119.888 120.400 -0.036 0.000 2.144 250 D HA -0.165 4.474 4.640 -0.000 0.000 0.199 250 D C 2.375 178.658 176.300 -0.027 0.000 0.984 250 D CA 1.709 55.691 54.000 -0.031 0.000 0.834 250 D CB -0.063 40.720 40.800 -0.028 0.000 0.955 250 D HN 0.324 nan 8.370 nan 0.000 0.465 251 S N -1.152 114.532 115.700 -0.027 0.000 2.527 251 S HA 0.176 4.646 4.470 -0.000 0.000 0.222 251 S C 1.748 176.340 174.600 -0.014 0.000 0.985 251 S CA 1.050 59.237 58.200 -0.021 0.000 0.921 251 S CB 0.380 63.566 63.200 -0.023 0.000 0.772 251 S HN 0.320 nan 8.310 nan 0.000 0.529 252 G N 1.196 109.987 108.800 -0.015 0.000 2.175 252 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.244 252 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.244 252 G C 0.736 175.647 174.900 0.020 0.000 0.982 252 G CA 0.599 45.697 45.100 -0.002 0.000 0.641 252 G HN 0.615 nan 8.290 nan 0.000 0.527 253 K N 0.412 120.817 120.400 0.008 0.000 2.025 253 K HA 0.220 4.539 4.320 -0.000 0.000 0.207 253 K C 1.161 177.785 176.600 0.040 0.000 1.049 253 K CA 1.031 57.327 56.287 0.015 0.000 0.933 253 K CB -0.158 32.335 32.500 -0.013 0.000 0.714 253 K HN 0.492 nan 8.250 nan 0.000 0.438 254 I N 1.769 122.354 120.570 0.025 0.000 2.337 254 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 254 I C 0.531 176.712 176.117 0.106 0.000 1.046 254 I CA -0.365 60.967 61.300 0.053 0.000 1.324 254 I CB 0.879 38.874 38.000 -0.008 0.000 1.409 254 I HN 0.108 nan 8.210 nan 0.000 0.494 255 F N 5.487 125.441 119.950 0.007 0.000 2.234 255 F HA 0.168 4.695 4.527 -0.000 0.000 0.299 255 F C 1.200 177.017 175.800 0.029 0.000 1.087 255 F CA 1.086 59.096 58.000 0.016 0.000 1.340 255 F CB 0.257 39.267 39.000 0.016 0.000 1.031 255 F HN 0.457 nan 8.300 nan 0.000 0.500 256 G N -1.883 107.032 108.800 0.192 0.000 2.466 256 G HA2 0.365 4.325 3.960 -0.000 0.000 0.291 256 G HA3 0.365 4.325 3.960 -0.000 0.000 0.291 256 G C -2.572 172.465 174.900 0.228 0.000 1.460 256 G CA -0.564 44.617 45.100 0.135 0.000 0.791 256 G HN -0.024 nan 8.290 nan 0.000 0.505 257 Y N 0.515 120.829 120.300 0.023 0.000 2.396 257 Y HA 0.732 5.282 4.550 -0.000 0.000 0.332 257 Y C -0.470 175.439 175.900 0.014 0.000 1.034 257 Y CA -1.078 57.032 58.100 0.018 0.000 1.057 257 Y CB 1.749 40.212 38.460 0.005 0.000 1.220 257 Y HN 1.103 nan 8.280 nan 0.000 0.440 258 A N 8.265 130.899 122.820 -0.311 0.000 2.271 258 A HA 0.785 5.104 4.320 -0.000 0.000 0.317 258 A C -0.868 176.339 177.584 -0.629 0.000 1.245 258 A CA -0.762 51.049 52.037 -0.376 0.000 0.857 258 A CB 0.139 19.029 19.000 -0.184 0.000 1.175 258 A HN 0.753 nan 8.150 nan 0.000 0.512 259 M N 1.469 120.733 119.600 -0.561 0.000 2.197 259 M HA 0.502 4.982 4.480 -0.000 0.000 0.301 259 M C -0.862 175.417 176.300 -0.036 0.000 0.987 259 M CA -0.495 54.593 55.300 -0.353 0.000 0.921 259 M CB 1.914 34.269 32.600 -0.408 0.000 1.569 259 M HN 0.433 nan 8.290 nan 0.000 0.431 260 D N 2.439 122.895 120.400 0.093 0.000 2.369 260 D HA 0.222 4.862 4.640 -0.000 0.000 0.211 260 D C -0.294 176.207 176.300 0.335 0.000 1.077 260 D CA 0.336 54.457 54.000 0.202 0.000 0.842 260 D CB 0.771 41.733 40.800 0.270 0.000 0.947 260 D HN 0.548 nan 8.370 nan 0.000 0.509 261 V N -2.127 117.999 119.914 0.354 0.000 3.114 261 V HA 0.700 4.820 4.120 -0.000 0.000 0.308 261 V C -1.547 174.781 176.094 0.389 0.000 1.168 261 V CA -1.130 61.421 62.300 0.418 0.000 1.015 261 V CB 1.951 33.927 31.823 0.254 0.000 1.050 261 V HN -0.035 nan 8.190 nan 0.000 0.433 262 Y N 1.049 121.365 120.300 0.027 0.000 2.390 262 Y HA 0.405 4.955 4.550 -0.000 0.000 0.324 262 Y C 0.696 176.506 175.900 -0.150 0.000 1.151 262 Y CA -0.347 57.714 58.100 -0.065 0.000 1.053 262 Y CB 2.268 40.641 38.460 -0.146 0.000 1.277 262 Y HN 1.013 nan 8.280 nan 0.000 0.432 263 E N 2.778 122.726 120.200 -0.420 0.000 2.472 263 E HA 0.038 4.388 4.350 -0.000 0.000 0.200 263 E C 0.743 176.982 176.600 -0.602 0.000 1.046 263 E CA 1.116 57.281 56.400 -0.391 0.000 0.871 263 E CB -0.078 29.526 29.700 -0.161 0.000 0.806 263 E HN 0.873 nan 8.360 nan 0.000 0.533 264 G N 1.259 109.337 108.800 -1.204 0.000 3.502 264 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.267 264 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.267 264 G C 0.770 175.415 174.900 -0.426 0.000 1.090 264 G CA 0.122 44.768 45.100 -0.758 0.000 0.795 264 G HN 0.400 nan 8.290 nan 0.000 0.535 265 E N -0.216 119.712 120.200 -0.452 0.000 2.358 265 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 265 E C 0.693 177.181 176.600 -0.187 0.000 1.010 265 E CA -0.131 55.994 56.400 -0.458 0.000 0.856 265 E CB -0.049 28.900 29.700 -1.251 0.000 0.795 265 E HN 0.080 nan 8.360 nan 0.000 0.504 266 V N 1.916 121.751 119.914 -0.131 0.000 2.557 266 V HA 0.187 4.307 4.120 -0.000 0.000 0.301 266 V C 1.557 177.666 176.094 0.024 0.000 1.026 266 V CA 1.206 63.486 62.300 -0.032 0.000 1.137 266 V CB 0.117 31.916 31.823 -0.041 0.000 0.917 266 V HN 0.657 nan 8.190 nan 0.000 0.484 267 G N 4.374 113.226 108.800 0.088 0.000 2.184 267 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 267 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 267 G C 0.465 175.544 174.900 0.298 0.000 0.975 267 G CA 0.409 45.597 45.100 0.146 0.000 0.642 267 G HN 0.524 nan 8.290 nan 0.000 0.536 268 I N -0.962 119.783 120.570 0.292 0.000 3.518 268 I HA 0.413 4.583 4.170 -0.000 0.000 0.260 268 I C 1.136 177.637 176.117 0.640 0.000 1.148 268 I CA -0.680 60.878 61.300 0.431 0.000 1.440 268 I CB -1.261 36.793 38.000 0.089 0.000 1.485 268 I HN -0.010 nan 8.210 nan 0.000 0.456 269 F N 2.976 123.091 119.950 0.276 0.000 2.563 269 F HA 0.101 4.628 4.527 -0.000 0.000 0.363 269 F C 1.457 177.367 175.800 0.184 0.000 1.123 269 F CA 0.266 58.407 58.000 0.236 0.000 1.307 269 F CB -0.622 38.492 39.000 0.189 0.000 1.115 269 F HN 0.269 nan 8.300 nan 0.000 0.592 270 N N 0.825 119.692 118.700 0.278 0.000 2.818 270 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 270 N C -0.999 174.554 175.510 0.071 0.000 1.108 270 N CA 0.800 53.928 53.050 0.129 0.000 0.745 270 N CB -0.696 37.852 38.487 0.102 0.000 1.104 270 N HN 0.554 nan 8.380 nan 0.000 0.557 271 E N -0.076 120.175 120.200 0.085 0.000 2.343 271 E HA 0.284 4.634 4.350 -0.000 0.000 0.270 271 E C -1.040 175.407 176.600 -0.256 0.000 0.895 271 E CA -0.650 55.652 56.400 -0.163 0.000 0.767 271 E CB 1.298 30.792 29.700 -0.343 0.000 1.248 271 E HN 0.203 nan 8.360 nan 0.000 0.440 272 D N 1.100 121.278 120.400 -0.371 0.000 2.347 272 D HA 0.179 4.819 4.640 -0.000 0.000 0.235 272 D C -0.355 175.731 176.300 -0.358 0.000 1.149 272 D CA -0.274 53.590 54.000 -0.227 0.000 0.850 272 D CB 0.213 40.934 40.800 -0.132 0.000 1.061 272 D HN 0.363 nan 8.370 nan 0.000 0.487 273 W N 2.130 123.510 121.300 0.133 0.000 3.239 273 W HA 0.215 4.875 4.660 -0.000 0.000 0.348 273 W C 0.812 177.411 176.519 0.134 0.000 1.183 273 W CA -0.645 56.801 57.345 0.168 0.000 1.819 273 W CB 0.045 29.715 29.460 0.350 0.000 1.091 273 W HN 0.298 nan 8.180 nan 0.000 0.629 274 E N 0.933 121.263 120.200 0.217 0.000 2.493 274 E HA 0.179 4.529 4.350 -0.000 0.000 0.255 274 E C 1.286 177.957 176.600 0.117 0.000 0.999 274 E CA 1.149 57.634 56.400 0.141 0.000 0.934 274 E CB 0.407 30.153 29.700 0.077 0.000 0.940 274 E HN 0.414 nan 8.360 nan 0.000 0.473 275 G N 3.887 112.755 108.800 0.114 0.000 2.148 275 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 275 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 275 G C 0.082 175.050 174.900 0.114 0.000 0.981 275 G CA 0.600 45.753 45.100 0.089 0.000 0.670 275 G HN 0.483 nan 8.290 nan 0.000 0.528 276 K N -0.375 120.134 120.400 0.181 0.000 2.346 276 K HA 0.526 4.846 4.320 -0.000 0.000 0.238 276 K C -0.189 176.556 176.600 0.242 0.000 1.039 276 K CA -0.921 55.495 56.287 0.216 0.000 0.861 276 K CB 1.711 34.389 32.500 0.296 0.000 1.278 276 K HN 0.162 nan 8.250 nan 0.000 0.460 277 E N 1.397 121.724 120.200 0.213 0.000 2.299 277 E HA 0.029 4.379 4.350 -0.000 0.000 0.272 277 E C -1.219 175.488 176.600 0.177 0.000 1.043 277 E CA -0.264 56.238 56.400 0.170 0.000 0.895 277 E CB 0.380 30.144 29.700 0.107 0.000 1.011 277 E HN 0.245 nan 8.360 nan 0.000 0.432 278 F N 7.175 127.101 119.950 -0.039 0.000 2.456 278 F HA 0.219 4.746 4.527 -0.000 0.000 0.358 278 F C -1.343 174.275 175.800 -0.303 0.000 1.095 278 F CA -2.110 55.749 58.000 -0.234 0.000 1.216 278 F CB 1.058 39.959 39.000 -0.166 0.000 1.125 278 F HN 0.533 nan 8.300 nan 0.000 0.549 279 P HA -0.079 nan 4.420 nan 0.000 0.223 279 P C -0.517 176.509 177.300 -0.457 0.000 1.151 279 P CA 1.008 63.681 63.100 -0.713 0.000 0.787 279 P CB 0.237 31.403 31.700 -0.891 0.000 0.788 280 D N -0.765 119.352 120.400 -0.471 0.000 2.476 280 D HA 0.394 5.034 4.640 -0.000 0.000 0.251 280 D C 0.727 177.108 176.300 0.134 0.000 1.291 280 D CA -0.615 53.314 54.000 -0.118 0.000 0.939 280 D CB 1.610 42.348 40.800 -0.103 0.000 1.221 280 D HN -0.151 nan 8.370 nan 0.000 0.567 281 A N 4.338 127.211 122.820 0.089 0.000 2.015 281 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 281 A C 2.045 179.676 177.584 0.079 0.000 1.163 281 A CA 1.091 53.186 52.037 0.097 0.000 0.646 281 A CB -0.176 18.854 19.000 0.049 0.000 0.806 281 A HN 0.583 nan 8.150 nan 0.000 0.448 282 R N -0.789 119.760 120.500 0.080 0.000 2.066 282 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 282 R C 2.028 178.349 176.300 0.036 0.000 1.131 282 R CA 1.646 57.787 56.100 0.069 0.000 0.955 282 R CB -0.380 29.987 30.300 0.111 0.000 0.851 282 R HN 0.426 nan 8.270 nan 0.000 0.432 283 L N 0.744 121.996 121.223 0.048 0.000 2.056 283 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 283 L C 2.241 179.110 176.870 -0.002 0.000 1.078 283 L CA 2.095 56.900 54.840 -0.057 0.000 0.749 283 L CB -0.669 41.376 42.059 -0.024 0.000 0.901 283 L HN 0.250 nan 8.230 nan 0.000 0.433 284 A N -0.745 122.110 122.820 0.059 0.000 1.940 284 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 284 A C 2.081 179.593 177.584 -0.121 0.000 1.176 284 A CA 1.999 53.922 52.037 -0.191 0.000 0.631 284 A CB -1.047 17.854 19.000 -0.165 0.000 0.814 284 A HN 0.620 nan 8.150 nan 0.000 0.446 285 D N -0.531 119.839 120.400 -0.049 0.000 2.117 285 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 285 D C 1.843 178.117 176.300 -0.043 0.000 0.982 285 D CA 1.115 55.091 54.000 -0.040 0.000 0.828 285 D CB -0.156 40.635 40.800 -0.014 0.000 0.967 285 D HN 0.404 nan 8.370 nan 0.000 0.464 286 L N 0.156 121.354 121.223 -0.041 0.000 2.046 286 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 286 L C 2.501 179.341 176.870 -0.050 0.000 1.077 286 L CA 0.727 55.548 54.840 -0.031 0.000 0.747 286 L CB -0.333 41.701 42.059 -0.040 0.000 0.896 286 L HN 0.217 nan 8.230 nan 0.000 0.432 287 I N -0.243 120.278 120.570 -0.082 0.000 2.208 287 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 287 I C 2.435 178.503 176.117 -0.080 0.000 1.097 287 I CA 1.409 62.653 61.300 -0.092 0.000 1.363 287 I CB -0.286 37.628 38.000 -0.143 0.000 1.051 287 I HN 0.212 nan 8.210 nan 0.000 0.413 288 A N 0.051 122.822 122.820 -0.082 0.000 2.218 288 A HA 0.088 4.408 4.320 -0.000 0.000 0.209 288 A C 1.121 178.675 177.584 -0.050 0.000 1.168 288 A CA -0.071 51.925 52.037 -0.068 0.000 0.804 288 A CB -0.234 18.722 19.000 -0.075 0.000 0.834 288 A HN 0.213 nan 8.150 nan 0.000 0.482 289 R N 0.562 121.036 120.500 -0.042 0.000 2.590 289 R HA 0.145 4.485 4.340 -0.000 0.000 0.274 289 R C -1.489 174.787 176.300 -0.039 0.000 1.061 289 R CA -1.254 54.825 56.100 -0.036 0.000 1.081 289 R CB 0.558 30.844 30.300 -0.023 0.000 0.984 289 R HN 0.168 nan 8.270 nan 0.000 0.448 290 P HA -0.116 nan 4.420 nan 0.000 0.223 290 P C -0.101 177.163 177.300 -0.060 0.000 1.151 290 P CA 1.320 64.389 63.100 -0.050 0.000 0.787 290 P CB 0.198 31.864 31.700 -0.057 0.000 0.788 291 N N -0.831 117.828 118.700 -0.068 0.000 2.351 291 N HA 0.137 4.877 4.740 -0.000 0.000 0.254 291 N C -0.787 174.714 175.510 -0.016 0.000 1.241 291 N CA -0.544 52.460 53.050 -0.076 0.000 0.883 291 N CB 0.113 38.498 38.487 -0.171 0.000 1.202 291 N HN -0.103 nan 8.380 nan 0.000 0.512 292 V N 0.829 120.738 119.914 -0.009 0.000 2.656 292 V HA 0.457 4.577 4.120 -0.000 0.000 0.307 292 V C -1.051 175.021 176.094 -0.038 0.000 1.051 292 V CA -0.860 61.442 62.300 0.003 0.000 0.893 292 V CB 2.267 34.109 31.823 0.031 0.000 0.999 292 V HN 0.081 nan 8.190 nan 0.000 0.426 293 L N 5.369 126.548 121.223 -0.074 0.000 2.353 293 L HA 0.575 4.915 4.340 -0.000 0.000 0.270 293 L C -0.379 176.431 176.870 -0.099 0.000 1.003 293 L CA -0.088 54.708 54.840 -0.073 0.000 0.862 293 L CB 1.608 43.625 42.059 -0.070 0.000 1.221 293 L HN 0.472 nan 8.230 nan 0.000 0.430 294 V N 3.482 123.353 119.914 -0.071 0.000 2.407 294 V HA 0.658 4.777 4.120 -0.000 0.000 0.278 294 V C 0.388 176.452 176.094 -0.050 0.000 1.037 294 V CA -0.327 61.935 62.300 -0.063 0.000 0.900 294 V CB 1.540 33.330 31.823 -0.056 0.000 0.983 294 V HN 0.857 nan 8.190 nan 0.000 0.459 295 T N 3.346 117.879 114.554 -0.035 0.000 2.907 295 T HA 0.602 4.952 4.350 -0.000 0.000 0.292 295 T C -2.922 171.622 174.700 -0.260 0.000 1.043 295 T CA -2.276 59.788 62.100 -0.060 0.000 1.003 295 T CB 2.500 71.435 68.868 0.111 0.000 1.084 295 T HN 0.441 nan 8.240 nan 0.000 0.483 296 P HA 0.319 nan 4.420 nan 0.000 0.205 296 P C -0.331 176.736 177.300 -0.389 0.000 1.858 296 P CA -0.437 62.099 63.100 -0.940 0.000 0.998 296 P CB -0.256 31.049 31.700 -0.658 0.000 1.875 297 K N 0.830 121.195 120.400 -0.059 0.000 3.244 297 K HA -0.152 4.168 4.320 -0.000 0.000 0.270 297 K C 0.373 177.111 176.600 0.229 0.000 1.016 297 K CA 1.102 57.520 56.287 0.218 0.000 0.754 297 K CB -1.839 30.876 32.500 0.358 0.000 1.326 297 K HN 0.454 nan 8.250 nan 0.000 0.465 298 T N -3.362 111.238 114.554 0.077 0.000 3.129 298 T HA 0.410 4.760 4.350 -0.000 0.000 0.267 298 T C 1.533 176.124 174.700 -0.182 0.000 1.018 298 T CA 0.155 62.229 62.100 -0.044 0.000 0.903 298 T CB 0.794 69.586 68.868 -0.127 0.000 1.067 298 T HN 0.344 nan 8.240 nan 0.000 0.549 299 A N 1.977 124.768 122.820 -0.048 0.000 1.940 299 A HA 0.061 4.381 4.320 -0.000 0.000 0.219 299 A C 1.786 179.443 177.584 0.121 0.000 1.176 299 A CA 1.553 53.578 52.037 -0.020 0.000 0.631 299 A CB -1.085 18.063 19.000 0.246 0.000 0.814 299 A HN 0.818 nan 8.150 nan 0.000 0.446 300 F N -2.293 117.723 119.950 0.110 0.000 2.407 300 F HA 0.068 4.595 4.527 -0.000 0.000 0.299 300 F C 0.972 176.823 175.800 0.085 0.000 1.097 300 F CA 0.173 58.249 58.000 0.127 0.000 1.422 300 F CB -0.482 38.533 39.000 0.025 0.000 1.067 300 F HN 0.195 nan 8.300 nan 0.000 0.539 301 Y N 4.034 123.701 120.300 -1.053 0.000 2.636 301 Y HA 0.386 4.936 4.550 -0.000 0.000 0.334 301 Y C -0.013 175.618 175.900 -0.449 0.000 1.286 301 Y CA -1.213 56.205 58.100 -1.136 0.000 1.688 301 Y CB -0.813 36.928 38.460 -1.198 0.000 1.662 301 Y HN 0.220 nan 8.280 nan 0.000 0.465 302 T N -1.371 112.972 114.554 -0.352 0.000 2.906 302 T HA 0.267 4.616 4.350 -0.000 0.000 0.295 302 T C 1.136 175.734 174.700 -0.170 0.000 1.075 302 T CA -0.136 61.814 62.100 -0.251 0.000 1.005 302 T CB 1.393 70.211 68.868 -0.084 0.000 1.136 302 T HN 0.348 nan 8.240 nan 0.000 0.498 303 T N -1.284 113.204 114.554 -0.111 0.000 2.833 303 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 303 T C 1.592 176.214 174.700 -0.130 0.000 1.054 303 T CA 1.804 63.879 62.100 -0.043 0.000 1.135 303 T CB -0.988 67.931 68.868 0.085 0.000 0.869 303 T HN 0.876 nan 8.240 nan 0.000 0.466 304 H N 1.362 120.359 119.070 -0.123 0.000 2.326 304 H HA 0.197 4.753 4.556 -0.000 0.000 0.301 304 H C 2.533 177.795 175.328 -0.110 0.000 1.081 304 H CA 1.295 57.273 56.048 -0.116 0.000 1.334 304 H CB -0.433 29.309 29.762 -0.033 0.000 1.385 304 H HN 0.459 nan 8.280 nan 0.000 0.504 305 A N -0.005 122.909 122.820 0.158 0.000 1.858 305 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 305 A C 2.601 180.193 177.584 0.014 0.000 1.190 305 A CA 1.779 53.915 52.037 0.166 0.000 0.617 305 A CB -0.962 18.103 19.000 0.108 0.000 0.827 305 A HN 0.325 nan 8.150 nan 0.000 0.443 306 V N 0.306 120.183 119.914 -0.063 0.000 2.407 306 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 306 V C 2.664 178.593 176.094 -0.276 0.000 1.055 306 V CA 2.282 64.551 62.300 -0.052 0.000 1.049 306 V CB -0.896 30.974 31.823 0.078 0.000 0.662 306 V HN 0.719 nan 8.190 nan 0.000 0.455 307 R N 0.454 120.500 120.500 -0.757 0.000 2.096 307 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 307 R C 2.099 178.195 176.300 -0.339 0.000 1.127 307 R CA 1.968 57.401 56.100 -1.111 0.000 0.968 307 R CB -0.268 29.184 30.300 -1.413 0.000 0.861 307 R HN 0.479 nan 8.270 nan 0.000 0.440 308 N N 0.286 118.887 118.700 -0.164 0.000 2.270 308 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 308 N C 1.705 177.248 175.510 0.055 0.000 1.016 308 N CA 1.440 54.495 53.050 0.008 0.000 0.870 308 N CB -0.098 38.465 38.487 0.127 0.000 0.979 308 N HN 0.310 nan 8.380 nan 0.000 0.431 309 M N -0.191 119.435 119.600 0.043 0.000 2.117 309 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 309 M C 1.938 178.273 176.300 0.057 0.000 1.065 309 M CA 1.132 56.455 55.300 0.039 0.000 1.114 309 M CB -0.153 32.445 32.600 -0.003 0.000 1.361 309 M HN -0.080 nan 8.290 nan 0.000 0.408 310 V N -0.561 119.404 119.914 0.085 0.000 2.270 310 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 310 V C 2.296 178.486 176.094 0.159 0.000 1.043 310 V CA 1.495 63.890 62.300 0.159 0.000 1.014 310 V CB -0.569 31.363 31.823 0.180 0.000 0.645 310 V HN 0.247 nan 8.190 nan 0.000 0.447 311 V N -0.032 119.959 119.914 0.127 0.000 2.343 311 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 311 V C 2.445 178.639 176.094 0.166 0.000 1.051 311 V CA 2.024 64.440 62.300 0.193 0.000 1.036 311 V CB -0.717 31.241 31.823 0.224 0.000 0.654 311 V HN 0.550 nan 8.190 nan 0.000 0.451 312 K N 0.241 120.710 120.400 0.115 0.000 2.097 312 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 312 K C 2.278 178.902 176.600 0.040 0.000 1.050 312 K CA 1.358 57.698 56.287 0.088 0.000 0.938 312 K CB -0.361 32.182 32.500 0.072 0.000 0.718 312 K HN 0.476 nan 8.250 nan 0.000 0.442 313 A N 1.065 123.892 122.820 0.011 0.000 1.873 313 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 313 A C 1.937 179.399 177.584 -0.204 0.000 1.186 313 A CA 1.164 53.151 52.037 -0.085 0.000 0.616 313 A CB -0.688 18.253 19.000 -0.098 0.000 0.823 313 A HN 0.168 nan 8.150 nan 0.000 0.442 314 F N 0.687 120.408 119.950 -0.381 0.000 2.171 314 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 314 F C 2.036 177.594 175.800 -0.404 0.000 1.090 314 F CA 1.752 59.298 58.000 -0.757 0.000 1.293 314 F CB -0.279 37.654 39.000 -1.778 0.000 1.013 314 F HN 0.206 nan 8.300 nan 0.000 0.486 315 D N -0.367 120.093 120.400 0.100 0.000 2.144 315 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 315 D C 1.997 178.367 176.300 0.116 0.000 0.984 315 D CA 0.962 55.114 54.000 0.252 0.000 0.834 315 D CB -0.467 40.492 40.800 0.266 0.000 0.955 315 D HN 0.237 nan 8.370 nan 0.000 0.465 316 N N 0.541 119.260 118.700 0.032 0.000 2.142 316 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 316 N C 1.448 176.944 175.510 -0.023 0.000 1.023 316 N CA 0.617 53.670 53.050 0.004 0.000 0.852 316 N CB -0.073 38.402 38.487 -0.021 0.000 0.998 316 N HN 0.188 nan 8.380 nan 0.000 0.424 317 N N 1.557 120.201 118.700 -0.093 0.000 2.084 317 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 317 N C 1.860 177.355 175.510 -0.026 0.000 1.030 317 N CA 0.530 53.515 53.050 -0.107 0.000 0.849 317 N CB -0.628 37.711 38.487 -0.248 0.000 1.012 317 N HN 0.154 nan 8.380 nan 0.000 0.423 318 L N 1.979 123.222 121.223 0.033 0.000 2.079 318 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 318 L C 1.853 178.784 176.870 0.101 0.000 1.081 318 L CA 1.643 56.560 54.840 0.128 0.000 0.752 318 L CB -0.563 41.664 42.059 0.281 0.000 0.896 318 L HN 0.123 nan 8.230 nan 0.000 0.433 319 E N -0.952 119.299 120.200 0.084 0.000 2.150 319 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 319 E C 2.237 178.860 176.600 0.039 0.000 0.985 319 E CA 1.261 57.700 56.400 0.066 0.000 0.814 319 E CB -0.160 29.575 29.700 0.059 0.000 0.752 319 E HN 0.487 nan 8.360 nan 0.000 0.466 320 L N 0.060 121.297 121.223 0.022 0.000 1.988 320 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 320 L C 2.388 179.263 176.870 0.008 0.000 1.071 320 L CA 0.858 55.701 54.840 0.005 0.000 0.744 320 L CB -0.544 41.506 42.059 -0.014 0.000 0.893 320 L HN 0.084 nan 8.230 nan 0.000 0.433 321 V N -0.025 119.898 119.914 0.015 0.000 2.332 321 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 321 V C 2.064 178.178 176.094 0.033 0.000 1.055 321 V CA 1.823 64.136 62.300 0.022 0.000 1.038 321 V CB -0.566 31.282 31.823 0.040 0.000 0.651 321 V HN 0.474 nan 8.190 nan 0.000 0.450 322 E N -0.339 119.889 120.200 0.047 0.000 2.502 322 E HA 0.167 4.517 4.350 -0.000 0.000 0.194 322 E C 1.675 178.296 176.600 0.035 0.000 1.062 322 E CA 0.525 56.954 56.400 0.048 0.000 0.867 322 E CB -0.001 29.738 29.700 0.066 0.000 0.888 322 E HN 0.686 nan 8.360 nan 0.000 0.510 323 G N 2.103 110.918 108.800 0.025 0.000 2.155 323 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 323 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 323 G C 0.144 175.057 174.900 0.022 0.000 0.983 323 G CA 0.447 45.558 45.100 0.018 0.000 0.676 323 G HN 0.178 nan 8.290 nan 0.000 0.528 324 K N 0.211 120.629 120.400 0.030 0.000 2.098 324 K HA 0.433 4.753 4.320 -0.000 0.000 0.261 324 K C 0.364 176.981 176.600 0.029 0.000 0.987 324 K CA -0.685 55.621 56.287 0.032 0.000 0.916 324 K CB 1.159 33.685 32.500 0.043 0.000 1.039 324 K HN 0.271 nan 8.250 nan 0.000 0.455 325 E N 1.122 121.338 120.200 0.026 0.000 2.417 325 E HA 0.024 4.374 4.350 -0.000 0.000 0.261 325 E C -0.728 175.888 176.600 0.027 0.000 1.000 325 E CA -0.284 56.130 56.400 0.023 0.000 0.919 325 E CB 0.636 30.348 29.700 0.020 0.000 0.955 325 E HN 0.530 nan 8.360 nan 0.000 0.455 326 A N 4.252 127.085 122.820 0.022 0.000 2.425 326 A HA 0.044 4.364 4.320 -0.000 0.000 0.249 326 A C 0.693 178.290 177.584 0.022 0.000 1.084 326 A CA -0.166 51.885 52.037 0.022 0.000 0.781 326 A CB 0.415 19.421 19.000 0.011 0.000 1.019 326 A HN 0.881 nan 8.150 nan 0.000 0.490 327 E N 0.622 120.839 120.200 0.028 0.000 2.072 327 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 327 E C 0.435 177.045 176.600 0.016 0.000 0.985 327 E CA 1.671 58.086 56.400 0.027 0.000 0.801 327 E CB -0.005 29.717 29.700 0.036 0.000 0.750 327 E HN 0.796 nan 8.360 nan 0.000 0.452 328 T N -0.555 114.005 114.554 0.010 0.000 3.542 328 T HA 0.274 4.624 4.350 -0.000 0.000 0.276 328 T C -2.805 171.892 174.700 -0.005 0.000 1.412 328 T CA -1.813 60.289 62.100 0.002 0.000 1.664 328 T CB 1.103 69.972 68.868 0.001 0.000 0.863 328 T HN -0.156 nan 8.240 nan 0.000 0.661 329 P HA 0.465 nan 4.420 nan 0.000 0.274 329 P C -0.495 176.798 177.300 -0.011 0.000 1.246 329 P CA -0.441 62.655 63.100 -0.007 0.000 0.795 329 P CB 1.232 32.931 31.700 -0.001 0.000 1.006 330 V N 1.382 121.287 119.914 -0.015 0.000 2.555 330 V HA 0.271 4.391 4.120 -0.000 0.000 0.302 330 V C 0.624 176.710 176.094 -0.012 0.000 1.038 330 V CA -0.957 61.332 62.300 -0.018 0.000 0.887 330 V CB 1.600 33.403 31.823 -0.033 0.000 0.991 330 V HN 0.517 nan 8.190 nan 0.000 0.434 331 K N 3.206 123.599 120.400 -0.011 0.000 2.436 331 K HA 0.254 4.574 4.320 -0.000 0.000 0.282 331 K C -0.872 175.722 176.600 -0.010 0.000 1.044 331 K CA -0.129 56.154 56.287 -0.007 0.000 1.028 331 K CB 0.668 33.165 32.500 -0.006 0.000 0.919 331 K HN 0.492 nan 8.250 nan 0.000 0.474 332 V N 5.278 125.191 119.914 -0.002 0.000 2.334 332 V HA 0.297 4.417 4.120 -0.000 0.000 0.267 332 V C 0.724 176.816 176.094 -0.002 0.000 1.040 332 V CA 0.217 62.515 62.300 -0.003 0.000 0.866 332 V CB 0.085 31.919 31.823 0.019 0.000 1.019 332 V HN 1.149 nan 8.190 nan 0.000 0.468 333 G N 0.000 108.793 108.800 -0.012 0.000 5.446 333 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 333 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 333 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 333 G HN 0.000 nan 8.290 nan 0.000 0.925