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 1vgu_1_A DATA FIRST_RESID 6 DATA SEQUENCE LDVCAVVPAX XXXXXXXXXC PKQYLSIGNQ TILEHSVHAL LAHPRVKRVV DATA SEQUENCE IAISPGDSRF AQLPLANHPQ ITVVDGGDER ADSVLAGLKA AGDAQWVLVH DATA SEQUENCE DAARPCLHQD DLARLLALSE TSRTGGILAA PVRDTMKRAE PGKNAIAHTV DATA SEQUENCE DRNGLWHALT PQFFPRELLH DCLTRALNEG ATITDEASAL EYCGFHPQLV DATA SEQUENCE EGRADNIKVT RPEDLALAEF YLTR 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.922 176.870 0.087 0.000 1.165 6 L CA 0.000 54.880 54.840 0.066 0.000 0.813 6 L CB 0.000 42.116 42.059 0.095 0.000 0.961 7 D N 0.836 121.296 120.400 0.100 0.000 2.372 7 D HA 0.452 5.092 4.640 -0.001 0.000 0.243 7 D C -0.520 175.872 176.300 0.153 0.000 1.121 7 D CA 0.036 54.101 54.000 0.107 0.000 0.898 7 D CB 1.655 42.510 40.800 0.092 0.000 1.202 7 D HN 0.172 nan 8.370 nan 0.000 0.428 8 V N 1.291 121.289 119.914 0.141 0.000 2.555 8 V HA 0.255 4.374 4.120 -0.001 0.000 0.302 8 V C 0.007 176.186 176.094 0.141 0.000 1.038 8 V CA -0.836 61.577 62.300 0.188 0.000 0.887 8 V CB 2.126 34.015 31.823 0.110 0.000 0.991 8 V HN 0.715 nan 8.190 nan 0.000 0.434 9 C N 4.819 124.220 119.300 0.168 0.000 2.345 9 C HA 0.864 5.324 4.460 -0.001 0.000 0.323 9 C C 0.585 175.651 174.990 0.127 0.000 1.276 9 C CA -0.403 58.688 59.018 0.122 0.000 1.543 9 C CB -0.107 27.698 27.740 0.108 0.000 2.211 9 C HN 1.089 nan 8.230 nan 0.000 0.493 10 A N 4.943 127.817 122.820 0.090 0.000 2.304 10 A HA 0.781 5.101 4.320 -0.001 0.000 0.301 10 A C -0.763 176.872 177.584 0.086 0.000 1.132 10 A CA -0.320 51.771 52.037 0.090 0.000 0.819 10 A CB 0.775 19.809 19.000 0.056 0.000 1.094 10 A HN 1.004 nan 8.150 nan 0.000 0.492 11 V N 2.332 122.304 119.914 0.097 0.000 2.577 11 V HA 0.373 4.492 4.120 -0.001 0.000 0.303 11 V C -0.579 175.555 176.094 0.066 0.000 1.042 11 V CA -0.561 61.781 62.300 0.070 0.000 0.872 11 V CB 1.677 33.541 31.823 0.068 0.000 0.998 11 V HN 0.622 nan 8.190 nan 0.000 0.423 12 V N 7.533 127.464 119.914 0.029 0.000 2.328 12 V HA 0.376 4.496 4.120 -0.001 0.000 0.278 12 V C -1.859 174.218 176.094 -0.029 0.000 1.021 12 V CA -1.549 60.754 62.300 0.005 0.000 0.838 12 V CB 1.634 33.450 31.823 -0.013 0.000 0.999 12 V HN 0.728 nan 8.190 nan 0.000 0.447 13 P HA 0.280 nan 4.420 nan 0.000 0.274 13 P C -0.126 177.142 177.300 -0.053 0.000 1.256 13 P CA -0.143 62.937 63.100 -0.034 0.000 0.795 13 P CB 1.080 32.769 31.700 -0.018 0.000 1.038 26 P HA 0.354 nan 4.420 nan 0.000 0.274 26 P C 0.467 177.790 177.300 0.039 0.000 1.231 26 P CA 0.157 63.274 63.100 0.028 0.000 0.790 26 P CB 0.731 32.442 31.700 0.019 0.000 0.951 27 K N 1.327 121.733 120.400 0.010 0.000 2.358 27 K HA -0.014 4.305 4.320 -0.001 0.000 0.197 27 K C 1.528 178.126 176.600 -0.003 0.000 1.025 27 K CA 0.199 56.497 56.287 0.020 0.000 1.104 27 K CB 0.390 32.897 32.500 0.012 0.000 0.855 27 K HN 0.543 nan 8.250 nan 0.000 0.531 28 Q N -0.076 119.672 119.800 -0.085 0.000 2.291 28 Q HA -0.160 4.180 4.340 -0.001 0.000 0.206 28 Q C 0.870 176.787 176.000 -0.139 0.000 0.976 28 Q CA 1.482 57.188 55.803 -0.161 0.000 0.875 28 Q CB -0.520 28.031 28.738 -0.312 0.000 0.927 28 Q HN 0.462 nan 8.270 nan 0.000 0.450 29 Y N 0.745 121.083 120.300 0.064 0.000 2.490 29 Y HA 0.250 4.800 4.550 -0.001 0.000 0.281 29 Y C 1.134 177.066 175.900 0.053 0.000 1.174 29 Y CA -0.670 57.468 58.100 0.065 0.000 1.295 29 Y CB 0.453 38.951 38.460 0.063 0.000 1.062 29 Y HN -0.028 nan 8.280 nan 0.000 0.522 30 L N -0.379 120.947 121.223 0.172 0.000 2.475 30 L HA 0.204 4.543 4.340 -0.001 0.000 0.253 30 L C 0.313 177.252 176.870 0.115 0.000 1.198 30 L CA -0.171 54.741 54.840 0.119 0.000 0.814 30 L CB 0.654 42.760 42.059 0.079 0.000 1.134 30 L HN -0.109 nan 8.230 nan 0.000 0.478 31 S N 0.905 116.662 115.700 0.095 0.000 2.500 31 S HA 0.602 5.072 4.470 -0.001 0.000 0.301 31 S C -0.513 174.142 174.600 0.092 0.000 1.092 31 S CA -0.459 57.805 58.200 0.107 0.000 1.030 31 S CB 1.636 64.892 63.200 0.093 0.000 1.031 31 S HN 0.316 nan 8.310 nan 0.000 0.483 32 I N 3.097 123.743 120.570 0.127 0.000 2.420 32 I HA 0.521 4.690 4.170 -0.001 0.000 0.282 32 I C 0.740 176.960 176.117 0.172 0.000 1.019 32 I CA 0.112 61.464 61.300 0.087 0.000 1.130 32 I CB 0.810 38.794 38.000 -0.027 0.000 1.262 32 I HN 0.954 nan 8.210 nan 0.000 0.454 33 G N 5.929 114.797 108.800 0.114 0.000 2.525 33 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.248 33 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.248 33 G C 0.222 175.182 174.900 0.100 0.000 1.238 33 G CA 0.454 45.623 45.100 0.115 0.000 0.926 33 G HN 0.844 nan 8.290 nan 0.000 0.574 34 N N 1.001 119.751 118.700 0.082 0.000 2.449 34 N HA 0.311 5.051 4.740 -0.001 0.000 0.191 34 N C 0.626 176.150 175.510 0.025 0.000 1.161 34 N CA 1.289 54.366 53.050 0.044 0.000 0.863 34 N CB 0.338 38.841 38.487 0.026 0.000 0.980 34 N HN 0.905 nan 8.380 nan 0.000 0.458 35 Q N -0.991 118.835 119.800 0.042 0.000 2.544 35 Q HA 0.431 4.771 4.340 -0.001 0.000 0.291 35 Q C -0.818 175.238 176.000 0.093 0.000 1.068 35 Q CA -1.140 54.655 55.803 -0.012 0.000 0.785 35 Q CB 1.273 29.879 28.738 -0.220 0.000 1.481 35 Q HN 0.225 nan 8.270 nan 0.000 0.430 36 T N -2.451 112.158 114.554 0.091 0.000 2.874 36 T HA 0.411 4.761 4.350 -0.001 0.000 0.281 36 T C 1.228 176.070 174.700 0.237 0.000 0.994 36 T CA -0.616 61.580 62.100 0.161 0.000 1.015 36 T CB 0.477 69.448 68.868 0.171 0.000 1.028 36 T HN 0.576 nan 8.240 nan 0.000 0.523 37 I N 0.701 121.393 120.570 0.204 0.000 2.151 37 I HA -0.172 3.998 4.170 -0.001 0.000 0.243 37 I C 2.488 178.696 176.117 0.153 0.000 1.080 37 I CA 1.305 62.716 61.300 0.185 0.000 1.339 37 I CB -0.557 37.479 38.000 0.060 0.000 1.039 37 I HN 0.557 nan 8.210 nan 0.000 0.409 38 L N 1.112 122.372 121.223 0.061 0.000 2.051 38 L HA -0.274 4.065 4.340 -0.001 0.000 0.214 38 L C 2.359 179.286 176.870 0.095 0.000 1.076 38 L CA 1.988 56.850 54.840 0.037 0.000 0.758 38 L CB -0.695 41.356 42.059 -0.013 0.000 0.890 38 L HN 0.261 nan 8.230 nan 0.000 0.433 39 E N -1.743 118.509 120.200 0.086 0.000 2.106 39 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 39 E C 2.091 178.714 176.600 0.040 0.000 0.984 39 E CA 1.093 57.513 56.400 0.033 0.000 0.806 39 E CB -0.304 29.375 29.700 -0.036 0.000 0.750 39 E HN 0.651 nan 8.360 nan 0.000 0.458 40 H N 0.323 119.445 119.070 0.087 0.000 2.353 40 H HA -0.040 4.516 4.556 -0.001 0.000 0.300 40 H C 2.395 177.774 175.328 0.085 0.000 1.090 40 H CA 1.443 57.541 56.048 0.084 0.000 1.327 40 H CB 0.087 29.879 29.762 0.049 0.000 1.383 40 H HN 0.071 nan 8.280 nan 0.000 0.508 41 S N 0.123 115.957 115.700 0.224 0.000 2.348 41 S HA -0.105 4.364 4.470 -0.001 0.000 0.221 41 S C 2.590 177.298 174.600 0.181 0.000 1.033 41 S CA 1.119 59.455 58.200 0.226 0.000 1.010 41 S CB -0.437 62.890 63.200 0.211 0.000 0.891 41 S HN 0.101 nan 8.310 nan 0.000 0.442 42 V N 1.644 121.645 119.914 0.146 0.000 2.332 42 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 42 V C 2.189 178.343 176.094 0.100 0.000 1.055 42 V CA 2.188 64.548 62.300 0.100 0.000 1.038 42 V CB -0.862 31.000 31.823 0.065 0.000 0.651 42 V HN 0.631 nan 8.190 nan 0.000 0.450 43 H N 0.093 119.154 119.070 -0.016 0.000 2.319 43 H HA -0.224 4.331 4.556 -0.001 0.000 0.297 43 H C 2.277 177.589 175.328 -0.025 0.000 1.097 43 H CA 1.415 57.444 56.048 -0.032 0.000 1.285 43 H CB 0.046 29.784 29.762 -0.039 0.000 1.368 43 H HN 0.431 nan 8.280 nan 0.000 0.495 44 A N 0.744 123.594 122.820 0.050 0.000 1.948 44 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 44 A C 2.467 180.018 177.584 -0.054 0.000 1.177 44 A CA 1.650 53.645 52.037 -0.070 0.000 0.636 44 A CB -0.679 18.265 19.000 -0.092 0.000 0.815 44 A HN 0.454 nan 8.150 nan 0.000 0.449 45 L N -1.185 120.019 121.223 -0.033 0.000 2.068 45 L HA -0.048 4.291 4.340 -0.001 0.000 0.204 45 L C 2.454 179.332 176.870 0.012 0.000 1.076 45 L CA 0.767 55.578 54.840 -0.049 0.000 0.753 45 L CB -0.568 41.467 42.059 -0.041 0.000 0.910 45 L HN 0.294 nan 8.230 nan 0.000 0.439 46 L N 0.135 121.381 121.223 0.038 0.000 2.191 46 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 46 L C 2.796 179.717 176.870 0.085 0.000 1.103 46 L CA 0.854 55.720 54.840 0.044 0.000 0.769 46 L CB -0.658 41.396 42.059 -0.009 0.000 0.908 46 L HN 0.274 nan 8.230 nan 0.000 0.438 47 A N -1.523 121.365 122.820 0.113 0.000 2.076 47 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 47 A C 1.239 178.846 177.584 0.039 0.000 1.160 47 A CA 0.942 53.030 52.037 0.086 0.000 0.653 47 A CB -0.687 18.323 19.000 0.016 0.000 0.801 47 A HN 0.394 nan 8.150 nan 0.000 0.455 48 H N 0.403 119.454 119.070 -0.032 0.000 2.604 48 H HA 0.222 4.777 4.556 -0.001 0.000 0.306 48 H C -1.717 173.590 175.328 -0.035 0.000 1.075 48 H CA -1.930 54.088 56.048 -0.050 0.000 1.357 48 H CB 1.463 31.170 29.762 -0.091 0.000 1.426 48 H HN 0.071 nan 8.280 nan 0.000 0.470 49 P HA -0.205 nan 4.420 nan 0.000 0.219 49 P C 0.978 178.346 177.300 0.114 0.000 1.145 49 P CA 1.257 64.310 63.100 -0.079 0.000 0.813 49 P CB 0.308 31.888 31.700 -0.200 0.000 0.771 50 R N -0.608 120.138 120.500 0.411 0.000 2.161 50 R HA 0.095 4.434 4.340 -0.001 0.000 0.213 50 R C 0.594 176.967 176.300 0.121 0.000 1.055 50 R CA 0.154 56.386 56.100 0.220 0.000 0.996 50 R CB -0.101 30.275 30.300 0.127 0.000 0.901 50 R HN 0.050 nan 8.270 nan 0.000 0.456 51 V N 3.253 123.241 119.914 0.123 0.000 2.364 51 V HA -0.004 4.115 4.120 -0.001 0.000 0.252 51 V C 0.950 177.086 176.094 0.070 0.000 1.075 51 V CA 0.322 62.659 62.300 0.061 0.000 1.033 51 V CB 0.758 32.597 31.823 0.028 0.000 1.116 51 V HN 0.162 nan 8.190 nan 0.000 0.488 52 K N 4.265 124.708 120.400 0.072 0.000 2.031 52 K HA 0.013 4.333 4.320 -0.001 0.000 0.205 52 K C 0.958 177.599 176.600 0.067 0.000 1.049 52 K CA 1.118 57.447 56.287 0.070 0.000 0.939 52 K CB 0.151 32.693 32.500 0.070 0.000 0.717 52 K HN 0.766 nan 8.250 nan 0.000 0.438 53 R N -0.751 119.788 120.500 0.065 0.000 2.799 53 R HA 0.524 4.864 4.340 -0.001 0.000 0.270 53 R C -1.355 174.976 176.300 0.052 0.000 1.010 53 R CA -0.750 55.385 56.100 0.060 0.000 0.916 53 R CB 1.608 31.948 30.300 0.067 0.000 1.228 53 R HN -0.230 nan 8.270 nan 0.000 0.469 54 V N 1.820 121.760 119.914 0.044 0.000 2.443 54 V HA 0.320 4.440 4.120 -0.001 0.000 0.293 54 V C -0.536 175.585 176.094 0.044 0.000 1.021 54 V CA -0.888 61.437 62.300 0.042 0.000 0.848 54 V CB 1.770 33.609 31.823 0.028 0.000 0.998 54 V HN 0.562 nan 8.190 nan 0.000 0.424 55 V N 6.581 126.518 119.914 0.038 0.000 2.368 55 V HA 0.412 4.532 4.120 -0.001 0.000 0.266 55 V C 0.082 176.169 176.094 -0.012 0.000 1.045 55 V CA -0.144 62.167 62.300 0.019 0.000 0.899 55 V CB 1.212 33.048 31.823 0.022 0.000 1.006 55 V HN 0.667 nan 8.190 nan 0.000 0.470 56 I N 4.656 125.192 120.570 -0.057 0.000 2.315 56 I HA 0.526 4.696 4.170 -0.001 0.000 0.291 56 I C 0.594 176.587 176.117 -0.206 0.000 1.006 56 I CA -0.221 60.991 61.300 -0.147 0.000 1.265 56 I CB 1.458 39.306 38.000 -0.253 0.000 1.387 56 I HN 0.645 nan 8.210 nan 0.000 0.475 57 A N 8.532 131.262 122.820 -0.151 0.000 2.252 57 A HA 0.670 4.989 4.320 -0.001 0.000 0.309 57 A C -0.117 177.378 177.584 -0.149 0.000 1.285 57 A CA -0.527 51.433 52.037 -0.129 0.000 0.900 57 A CB 0.122 19.077 19.000 -0.075 0.000 1.157 57 A HN 0.751 nan 8.150 nan 0.000 0.536 58 I N 0.284 120.756 120.570 -0.163 0.000 2.924 58 I HA 0.717 4.887 4.170 -0.001 0.000 0.316 58 I C 0.391 176.482 176.117 -0.043 0.000 1.014 58 I CA -0.743 60.489 61.300 -0.113 0.000 1.106 58 I CB 1.753 39.672 38.000 -0.135 0.000 1.311 58 I HN 0.439 nan 8.210 nan 0.000 0.502 59 S N 1.875 117.575 115.700 0.001 0.000 2.554 59 S HA 0.428 4.897 4.470 -0.001 0.000 0.278 59 S C -1.645 172.964 174.600 0.016 0.000 1.242 59 S CA -1.317 56.889 58.200 0.010 0.000 1.051 59 S CB 1.083 64.300 63.200 0.028 0.000 0.986 59 S HN 0.553 nan 8.310 nan 0.000 0.502 60 P HA -0.054 nan 4.420 nan 0.000 0.218 60 P C 0.932 178.243 177.300 0.018 0.000 1.150 60 P CA 1.388 64.494 63.100 0.010 0.000 0.841 60 P CB -0.083 31.620 31.700 0.005 0.000 0.784 61 G N -1.367 107.447 108.800 0.023 0.000 3.448 61 G HA2 0.048 4.007 3.960 -0.001 0.000 0.261 61 G HA3 0.048 4.007 3.960 -0.001 0.000 0.261 61 G C -0.606 174.315 174.900 0.035 0.000 1.173 61 G CA -0.014 45.101 45.100 0.025 0.000 0.835 61 G HN 0.200 nan 8.290 nan 0.000 0.534 62 D N 0.042 120.472 120.400 0.050 0.000 2.414 62 D HA 0.345 4.984 4.640 -0.001 0.000 0.232 62 D C 1.075 177.406 176.300 0.052 0.000 1.070 62 D CA -0.554 53.487 54.000 0.068 0.000 0.839 62 D CB 1.391 42.281 40.800 0.150 0.000 1.079 62 D HN -0.019 nan 8.370 nan 0.000 0.521 63 S N 3.012 118.712 115.700 -0.001 0.000 2.629 63 S HA 0.120 4.589 4.470 -0.001 0.000 0.236 63 S C 1.548 176.110 174.600 -0.064 0.000 1.010 63 S CA -0.525 57.675 58.200 -0.001 0.000 0.981 63 S CB 0.132 63.327 63.200 -0.008 0.000 0.919 63 S HN 0.416 nan 8.310 nan 0.000 0.514 64 R N 0.217 120.599 120.500 -0.196 0.000 2.153 64 R HA 0.188 4.527 4.340 -0.001 0.000 0.218 64 R C 1.817 177.914 176.300 -0.339 0.000 1.072 64 R CA 0.978 56.859 56.100 -0.365 0.000 0.990 64 R CB -0.377 29.517 30.300 -0.676 0.000 0.889 64 R HN 0.470 nan 8.270 nan 0.000 0.452 65 F N 0.964 120.721 119.950 -0.323 0.000 2.161 65 F HA -0.136 4.391 4.527 -0.001 0.000 0.300 65 F C 1.828 177.635 175.800 0.012 0.000 1.089 65 F CA 1.558 59.560 58.000 0.005 0.000 1.282 65 F CB -0.256 38.860 39.000 0.194 0.000 1.010 65 F HN 0.046 nan 8.300 nan 0.000 0.485 66 A N -0.606 122.207 122.820 -0.012 0.000 2.248 66 A HA -0.083 4.237 4.320 -0.001 0.000 0.210 66 A C 1.626 179.120 177.584 -0.150 0.000 1.174 66 A CA 0.843 52.836 52.037 -0.074 0.000 0.750 66 A CB -0.465 18.561 19.000 0.043 0.000 0.780 66 A HN 0.501 nan 8.150 nan 0.000 0.478 67 Q N -0.578 119.116 119.800 -0.177 0.000 2.247 67 Q HA 0.341 4.680 4.340 -0.001 0.000 0.204 67 Q C -0.345 175.559 176.000 -0.161 0.000 0.872 67 Q CA 0.278 55.996 55.803 -0.143 0.000 0.951 67 Q CB 0.162 28.826 28.738 -0.123 0.000 1.099 67 Q HN 0.589 nan 8.270 nan 0.000 0.501 68 L N 2.472 123.544 121.223 -0.252 0.000 2.317 68 L HA 0.280 4.620 4.340 -0.001 0.000 0.281 68 L C -1.206 175.542 176.870 -0.203 0.000 1.024 68 L CA -1.891 52.821 54.840 -0.213 0.000 0.810 68 L CB 1.509 43.428 42.059 -0.233 0.000 1.240 68 L HN -0.156 nan 8.230 nan 0.000 0.427 69 P HA -0.249 nan 4.420 nan 0.000 0.217 69 P C 1.554 178.812 177.300 -0.070 0.000 1.151 69 P CA 1.079 64.131 63.100 -0.079 0.000 0.849 69 P CB 0.324 31.994 31.700 -0.050 0.000 0.787 70 L N -0.268 120.904 121.223 -0.085 0.000 2.351 70 L HA -0.130 4.210 4.340 -0.001 0.000 0.220 70 L C 2.308 179.146 176.870 -0.053 0.000 1.127 70 L CA 1.717 56.534 54.840 -0.038 0.000 0.786 70 L CB -1.334 40.701 42.059 -0.039 0.000 0.914 70 L HN -0.067 nan 8.230 nan 0.000 0.443 71 A N -0.837 121.843 122.820 -0.234 0.000 1.968 71 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 71 A C 1.900 179.497 177.584 0.022 0.000 1.169 71 A CA 1.526 53.455 52.037 -0.181 0.000 0.638 71 A CB -0.659 18.134 19.000 -0.347 0.000 0.812 71 A HN 0.665 nan 8.150 nan 0.000 0.446 72 N N -0.519 118.182 118.700 0.002 0.000 2.313 72 N HA -0.002 4.737 4.740 -0.001 0.000 0.207 72 N C -0.087 175.446 175.510 0.038 0.000 1.141 72 N CA -0.198 52.863 53.050 0.018 0.000 0.830 72 N CB 0.073 38.548 38.487 -0.020 0.000 1.008 72 N HN 0.438 nan 8.380 nan 0.000 0.481 73 H N 1.415 120.488 119.070 0.004 0.000 2.690 73 H HA 0.103 4.659 4.556 -0.001 0.000 0.314 73 H C -1.633 173.710 175.328 0.026 0.000 1.069 73 H CA -1.681 54.372 56.048 0.009 0.000 1.436 73 H CB 1.545 31.313 29.762 0.011 0.000 1.462 73 H HN 0.029 nan 8.280 nan 0.000 0.511 74 P HA -0.149 nan 4.420 nan 0.000 0.218 74 P C 0.672 178.093 177.300 0.202 0.000 1.146 74 P CA 1.462 64.605 63.100 0.072 0.000 0.820 74 P CB 0.309 31.983 31.700 -0.042 0.000 0.778 75 Q N -1.896 118.166 119.800 0.436 0.000 2.356 75 Q HA 0.144 4.483 4.340 -0.001 0.000 0.205 75 Q C 0.214 176.292 176.000 0.129 0.000 0.901 75 Q CA -0.157 55.781 55.803 0.226 0.000 0.938 75 Q CB 0.223 29.067 28.738 0.177 0.000 1.081 75 Q HN 0.260 nan 8.270 nan 0.000 0.517 76 I N 0.365 121.029 120.570 0.157 0.000 2.566 76 I HA 0.173 4.343 4.170 -0.001 0.000 0.303 76 I C -0.024 176.174 176.117 0.135 0.000 0.983 76 I CA 0.174 61.549 61.300 0.126 0.000 1.235 76 I CB 2.039 40.145 38.000 0.177 0.000 1.386 76 I HN -0.229 nan 8.210 nan 0.000 0.494 77 T N 4.540 119.158 114.554 0.106 0.000 2.916 77 T HA 0.573 4.922 4.350 -0.001 0.000 0.298 77 T C -0.762 173.967 174.700 0.048 0.000 1.031 77 T CA -0.609 61.542 62.100 0.084 0.000 0.993 77 T CB 1.669 70.571 68.868 0.057 0.000 1.045 77 T HN 0.458 nan 8.240 nan 0.000 0.454 78 V N 1.412 121.353 119.914 0.044 0.000 2.713 78 V HA 1.007 5.126 4.120 -0.001 0.000 0.307 78 V C -0.155 175.917 176.094 -0.037 0.000 1.052 78 V CA -0.750 61.519 62.300 -0.052 0.000 0.967 78 V CB 1.238 33.040 31.823 -0.036 0.000 1.019 78 V HN 0.902 nan 8.190 nan 0.000 0.459 79 V N -0.209 119.660 119.914 -0.075 0.000 3.147 79 V HA 0.793 4.912 4.120 -0.001 0.000 0.306 79 V C -1.610 174.449 176.094 -0.059 0.000 1.209 79 V CA -0.477 61.796 62.300 -0.045 0.000 1.023 79 V CB 2.026 33.830 31.823 -0.033 0.000 1.059 79 V HN 1.100 nan 8.190 nan 0.000 0.435 80 D N 1.271 121.649 120.400 -0.037 0.000 2.696 80 D HA 0.690 5.329 4.640 -0.001 0.000 0.251 80 D C 0.328 176.611 176.300 -0.029 0.000 1.188 80 D CA 0.350 54.329 54.000 -0.035 0.000 0.876 80 D CB 1.909 42.696 40.800 -0.022 0.000 1.334 80 D HN 1.095 nan 8.370 nan 0.000 0.540 81 G N 1.766 110.546 108.800 -0.034 0.000 3.863 81 G HA2 0.549 4.508 3.960 -0.001 0.000 0.290 81 G HA3 0.549 4.508 3.960 -0.001 0.000 0.290 81 G C 0.681 175.562 174.900 -0.031 0.000 1.018 81 G CA 0.166 45.246 45.100 -0.033 0.000 0.824 81 G HN 0.905 nan 8.290 nan 0.000 0.507 82 G N 0.372 109.157 108.800 -0.025 0.000 2.728 82 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.294 82 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.294 82 G C 0.151 175.038 174.900 -0.021 0.000 1.342 82 G CA -0.023 45.065 45.100 -0.021 0.000 0.866 82 G HN 0.025 nan 8.290 nan 0.000 0.534 83 D N 0.526 120.916 120.400 -0.017 0.000 2.347 83 D HA 0.047 4.686 4.640 -0.001 0.000 0.213 83 D C 0.942 177.230 176.300 -0.020 0.000 0.985 83 D CA 0.627 54.619 54.000 -0.015 0.000 0.879 83 D CB 0.224 41.020 40.800 -0.008 0.000 0.919 83 D HN 0.443 nan 8.370 nan 0.000 0.526 84 E N 1.146 121.330 120.200 -0.026 0.000 2.338 84 E HA 0.031 4.381 4.350 -0.001 0.000 0.272 84 E C 1.455 178.033 176.600 -0.036 0.000 1.029 84 E CA -0.092 56.289 56.400 -0.032 0.000 0.872 84 E CB 1.378 31.055 29.700 -0.039 0.000 1.015 84 E HN 0.271 nan 8.360 nan 0.000 0.417 85 R N 2.996 123.475 120.500 -0.035 0.000 2.115 85 R HA -0.054 4.285 4.340 -0.001 0.000 0.226 85 R C 1.777 178.050 176.300 -0.044 0.000 1.100 85 R CA 1.309 57.388 56.100 -0.035 0.000 0.980 85 R CB -0.240 30.044 30.300 -0.026 0.000 0.875 85 R HN 0.397 nan 8.270 nan 0.000 0.445 86 A N 1.887 124.674 122.820 -0.055 0.000 1.902 86 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 86 A C 1.642 179.177 177.584 -0.080 0.000 1.181 86 A CA 1.823 53.815 52.037 -0.075 0.000 0.623 86 A CB -0.470 18.477 19.000 -0.088 0.000 0.818 86 A HN 0.377 nan 8.150 nan 0.000 0.443 87 D N 0.026 120.384 120.400 -0.070 0.000 2.117 87 D HA -0.113 4.526 4.640 -0.001 0.000 0.198 87 D C 2.511 178.775 176.300 -0.059 0.000 0.982 87 D CA 1.792 55.751 54.000 -0.068 0.000 0.828 87 D CB -0.370 40.397 40.800 -0.055 0.000 0.967 87 D HN 0.579 nan 8.370 nan 0.000 0.464 88 S N 0.391 116.062 115.700 -0.049 0.000 2.400 88 S HA -0.115 4.355 4.470 -0.001 0.000 0.232 88 S C 2.257 176.831 174.600 -0.043 0.000 1.025 88 S CA 0.784 58.957 58.200 -0.045 0.000 0.993 88 S CB -0.665 62.510 63.200 -0.042 0.000 0.808 88 S HN 0.058 nan 8.310 nan 0.000 0.478 89 V N 1.818 121.705 119.914 -0.045 0.000 2.453 89 V HA -0.002 4.118 4.120 -0.001 0.000 0.247 89 V C 2.459 178.522 176.094 -0.051 0.000 1.048 89 V CA 1.327 63.605 62.300 -0.037 0.000 1.049 89 V CB -0.714 31.088 31.823 -0.035 0.000 0.672 89 V HN 0.460 nan 8.190 nan 0.000 0.457 90 L N -0.012 121.162 121.223 -0.082 0.000 2.093 90 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 90 L C 2.713 179.545 176.870 -0.062 0.000 1.085 90 L CA 1.471 56.246 54.840 -0.109 0.000 0.755 90 L CB -0.729 41.234 42.059 -0.160 0.000 0.904 90 L HN 0.371 nan 8.230 nan 0.000 0.435 91 A N 0.273 123.063 122.820 -0.049 0.000 1.902 91 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 91 A C 2.377 179.950 177.584 -0.018 0.000 1.181 91 A CA 1.712 53.730 52.037 -0.031 0.000 0.623 91 A CB -1.148 17.831 19.000 -0.033 0.000 0.818 91 A HN 0.441 nan 8.150 nan 0.000 0.443 92 G N -0.292 108.497 108.800 -0.019 0.000 2.422 92 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.218 92 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.218 92 G C 1.499 176.406 174.900 0.013 0.000 1.140 92 G CA 0.925 46.023 45.100 -0.004 0.000 0.775 92 G HN 0.441 nan 8.290 nan 0.000 0.545 93 L N -0.039 121.191 121.223 0.012 0.000 2.141 93 L HA -0.031 4.309 4.340 -0.001 0.000 0.209 93 L C 2.851 179.744 176.870 0.037 0.000 1.094 93 L CA 1.009 55.867 54.840 0.031 0.000 0.763 93 L CB -0.303 41.778 42.059 0.037 0.000 0.908 93 L HN 0.187 nan 8.230 nan 0.000 0.437 94 K N 0.506 120.924 120.400 0.029 0.000 2.152 94 K HA -0.137 4.183 4.320 -0.001 0.000 0.206 94 K C 1.869 178.485 176.600 0.027 0.000 1.048 94 K CA 1.444 57.750 56.287 0.031 0.000 0.933 94 K CB -0.215 32.297 32.500 0.021 0.000 0.721 94 K HN 0.291 nan 8.250 nan 0.000 0.447 95 A N 0.717 123.552 122.820 0.025 0.000 2.275 95 A HA 0.253 4.573 4.320 -0.001 0.000 0.212 95 A C 1.866 179.472 177.584 0.037 0.000 1.201 95 A CA 0.526 52.580 52.037 0.029 0.000 0.843 95 A CB -0.127 18.888 19.000 0.024 0.000 0.873 95 A HN 0.250 nan 8.150 nan 0.000 0.492 96 A N -0.958 121.886 122.820 0.041 0.000 2.248 96 A HA 0.385 4.704 4.320 -0.001 0.000 0.210 96 A C 1.903 179.518 177.584 0.051 0.000 1.174 96 A CA 1.380 53.448 52.037 0.052 0.000 0.750 96 A CB -1.093 17.941 19.000 0.057 0.000 0.780 96 A HN 1.789 nan 8.150 nan 0.000 0.478 97 G N -0.052 108.773 108.800 0.042 0.000 2.602 97 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.310 97 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.310 97 G C 0.618 175.540 174.900 0.038 0.000 1.183 97 G CA 0.626 45.750 45.100 0.040 0.000 0.979 97 G HN 0.373 nan 8.290 nan 0.000 0.545 98 D N 1.958 122.385 120.400 0.045 0.000 2.367 98 D HA 0.406 5.045 4.640 -0.001 0.000 0.207 98 D C 1.606 177.943 176.300 0.061 0.000 1.034 98 D CA 0.787 54.815 54.000 0.045 0.000 0.861 98 D CB -0.072 40.755 40.800 0.044 0.000 0.943 98 D HN 0.858 nan 8.370 nan 0.000 0.515 99 A N 1.653 124.520 122.820 0.078 0.000 2.583 99 A HA -0.132 4.188 4.320 -0.001 0.000 0.249 99 A C 1.315 178.962 177.584 0.104 0.000 1.035 99 A CA 0.469 52.575 52.037 0.114 0.000 0.777 99 A CB 0.195 19.273 19.000 0.131 0.000 0.942 99 A HN 0.123 nan 8.150 nan 0.000 0.516 100 Q N 1.358 121.247 119.800 0.148 0.000 2.402 100 Q HA 0.028 4.367 4.340 -0.001 0.000 0.206 100 Q C -0.725 175.288 176.000 0.023 0.000 0.919 100 Q CA 0.457 56.316 55.803 0.093 0.000 0.923 100 Q CB 0.228 29.064 28.738 0.162 0.000 1.048 100 Q HN 0.808 nan 8.270 nan 0.000 0.515 101 W N -0.138 121.167 121.300 0.008 0.000 2.736 101 W HA 0.502 5.162 4.660 -0.000 0.000 0.335 101 W C -1.121 175.481 176.519 0.138 0.000 1.059 101 W CA -0.531 56.780 57.345 -0.057 0.000 1.226 101 W CB 1.733 31.090 29.460 -0.171 0.000 1.416 101 W HN -0.355 nan 8.180 nan 0.000 0.505 102 V N 4.615 124.715 119.914 0.311 0.000 2.540 102 V HA 0.408 4.528 4.120 -0.001 0.000 0.302 102 V C -0.444 175.959 176.094 0.516 0.000 1.035 102 V CA -1.136 61.376 62.300 0.354 0.000 0.873 102 V CB 1.761 33.697 31.823 0.188 0.000 0.992 102 V HN 0.379 nan 8.190 nan 0.000 0.428 103 L N 5.168 126.628 121.223 0.395 0.000 2.257 103 L HA 0.535 4.875 4.340 -0.001 0.000 0.290 103 L C -0.793 176.205 176.870 0.212 0.000 1.044 103 L CA -0.433 54.574 54.840 0.278 0.000 0.810 103 L CB 1.683 43.770 42.059 0.047 0.000 1.193 103 L HN 0.440 nan 8.230 nan 0.000 0.425 104 V N 3.613 123.668 119.914 0.236 0.000 2.347 104 V HA 0.331 4.451 4.120 -0.001 0.000 0.280 104 V C -0.646 175.582 176.094 0.222 0.000 1.021 104 V CA -0.674 61.755 62.300 0.215 0.000 0.847 104 V CB 1.263 33.240 31.823 0.256 0.000 0.990 104 V HN 0.625 nan 8.190 nan 0.000 0.444 105 H N 2.401 121.506 119.070 0.058 0.000 2.717 105 H HA 0.505 5.061 4.556 -0.001 0.000 0.366 105 H C -0.789 174.553 175.328 0.024 0.000 1.132 105 H CA -0.705 55.364 56.048 0.035 0.000 1.180 105 H CB 1.696 31.468 29.762 0.017 0.000 1.678 105 H HN 0.607 nan 8.280 nan 0.000 0.537 106 D N 2.740 122.836 120.400 -0.508 0.000 2.414 106 D HA 0.173 4.813 4.640 -0.001 0.000 0.242 106 D C 0.825 176.831 176.300 -0.490 0.000 1.129 106 D CA 0.616 54.378 54.000 -0.396 0.000 0.885 106 D CB 1.466 42.100 40.800 -0.277 0.000 1.198 106 D HN 0.729 nan 8.370 nan 0.000 0.437 107 A N 2.295 124.971 122.820 -0.239 0.000 2.015 107 A HA 0.009 4.328 4.320 -0.001 0.000 0.219 107 A C 1.496 178.994 177.584 -0.143 0.000 1.163 107 A CA 1.482 53.419 52.037 -0.166 0.000 0.646 107 A CB -0.044 18.862 19.000 -0.158 0.000 0.806 107 A HN 0.512 nan 8.150 nan 0.000 0.448 108 A N -0.483 122.249 122.820 -0.146 0.000 2.684 108 A HA 0.437 4.757 4.320 -0.001 0.000 0.288 108 A C 0.578 178.121 177.584 -0.067 0.000 1.337 108 A CA -0.456 51.529 52.037 -0.088 0.000 0.946 108 A CB -0.211 18.748 19.000 -0.069 0.000 1.093 108 A HN 0.339 nan 8.150 nan 0.000 0.543 109 R N 0.829 121.273 120.500 -0.094 0.000 2.477 109 R HA 0.216 4.555 4.340 -0.001 0.000 0.285 109 R C -2.103 174.263 176.300 0.109 0.000 1.415 109 R CA -1.486 54.612 56.100 -0.003 0.000 1.446 109 R CB 1.492 31.779 30.300 -0.020 0.000 1.110 109 R HN 0.267 nan 8.270 nan 0.000 0.590 110 P HA -0.070 nan 4.420 nan 0.000 0.224 110 P C 0.504 177.812 177.300 0.013 0.000 1.157 110 P CA 0.779 63.919 63.100 0.067 0.000 0.799 110 P CB 0.335 32.016 31.700 -0.032 0.000 0.809 111 C N 0.015 119.308 119.300 -0.011 0.000 2.613 111 C HA 0.254 4.714 4.460 -0.001 0.000 0.273 111 C C 1.228 176.059 174.990 -0.265 0.000 1.304 111 C CA -0.819 58.129 59.018 -0.116 0.000 1.702 111 C CB -2.298 25.438 27.740 -0.007 0.000 1.792 111 C HN 0.141 nan 8.230 nan 0.000 0.588 112 L N 2.864 124.011 121.223 -0.127 0.000 2.601 112 L HA 0.034 4.373 4.340 -0.001 0.000 0.277 112 L C 0.453 177.152 176.870 -0.284 0.000 1.219 112 L CA 1.187 55.938 54.840 -0.147 0.000 0.915 112 L CB -0.230 41.746 42.059 -0.138 0.000 1.160 112 L HN 0.400 nan 8.230 nan 0.000 0.494 113 H N 4.658 123.691 119.070 -0.062 0.000 2.482 113 H HA 0.170 4.725 4.556 -0.001 0.000 0.344 113 H C 0.436 175.722 175.328 -0.070 0.000 1.151 113 H CA -0.620 55.387 56.048 -0.068 0.000 1.300 113 H CB 1.442 31.163 29.762 -0.068 0.000 1.494 113 H HN 0.631 nan 8.280 nan 0.000 0.542 114 Q N 1.174 121.005 119.800 0.052 0.000 2.119 114 Q HA -0.117 4.222 4.340 -0.001 0.000 0.201 114 Q C 1.548 177.562 176.000 0.022 0.000 0.972 114 Q CA 1.171 56.984 55.803 0.015 0.000 0.847 114 Q CB -0.173 28.565 28.738 0.000 0.000 0.903 114 Q HN 0.755 nan 8.270 nan 0.000 0.433 115 D N 0.254 120.671 120.400 0.029 0.000 2.178 115 D HA -0.191 4.449 4.640 -0.001 0.000 0.201 115 D C 0.660 176.958 176.300 -0.003 0.000 0.980 115 D CA 1.101 55.103 54.000 0.004 0.000 0.842 115 D CB -0.068 40.723 40.800 -0.015 0.000 0.948 115 D HN 0.067 nan 8.370 nan 0.000 0.472 116 D N 0.371 120.778 120.400 0.011 0.000 2.120 116 D HA -0.061 4.579 4.640 -0.001 0.000 0.202 116 D C 2.125 178.396 176.300 -0.049 0.000 0.972 116 D CA 0.267 54.264 54.000 -0.006 0.000 0.837 116 D CB -0.483 40.332 40.800 0.025 0.000 0.989 116 D HN 0.133 nan 8.370 nan 0.000 0.469 117 L N 1.024 122.207 121.223 -0.065 0.000 2.013 117 L HA -0.153 4.187 4.340 -0.001 0.000 0.212 117 L C 2.047 178.810 176.870 -0.179 0.000 1.073 117 L CA 1.892 56.647 54.840 -0.143 0.000 0.753 117 L CB -0.876 41.099 42.059 -0.140 0.000 0.890 117 L HN 0.008 nan 8.230 nan 0.000 0.432 118 A N -0.603 122.168 122.820 -0.082 0.000 1.877 118 A HA -0.263 4.056 4.320 -0.001 0.000 0.216 118 A C 2.535 180.061 177.584 -0.096 0.000 1.186 118 A CA 1.800 53.799 52.037 -0.064 0.000 0.620 118 A CB -0.697 18.325 19.000 0.037 0.000 0.822 118 A HN 0.501 nan 8.150 nan 0.000 0.443 119 R N -0.983 119.477 120.500 -0.067 0.000 2.117 119 R HA -0.164 4.175 4.340 -0.001 0.000 0.243 119 R C 1.979 178.231 176.300 -0.081 0.000 1.143 119 R CA 1.701 57.767 56.100 -0.057 0.000 0.968 119 R CB -0.357 29.923 30.300 -0.034 0.000 0.863 119 R HN 0.451 nan 8.270 nan 0.000 0.444 120 L N 0.739 121.890 121.223 -0.121 0.000 2.044 120 L HA -0.063 4.277 4.340 -0.001 0.000 0.205 120 L C 1.906 178.666 176.870 -0.184 0.000 1.075 120 L CA 1.563 56.322 54.840 -0.136 0.000 0.747 120 L CB -0.306 41.648 42.059 -0.176 0.000 0.903 120 L HN 0.203 nan 8.230 nan 0.000 0.435 121 L N -0.527 120.478 121.223 -0.363 0.000 2.265 121 L HA -0.130 4.210 4.340 -0.001 0.000 0.215 121 L C 2.570 179.319 176.870 -0.201 0.000 1.117 121 L CA 0.820 55.364 54.840 -0.494 0.000 0.782 121 L CB -0.955 40.714 42.059 -0.649 0.000 0.914 121 L HN 0.349 nan 8.230 nan 0.000 0.441 122 A N 0.309 123.044 122.820 -0.142 0.000 2.019 122 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 122 A C 2.257 179.780 177.584 -0.102 0.000 1.164 122 A CA 1.151 53.127 52.037 -0.101 0.000 0.644 122 A CB -0.565 18.395 19.000 -0.067 0.000 0.805 122 A HN 0.391 nan 8.150 nan 0.000 0.449 123 L N 0.589 121.773 121.223 -0.066 0.000 2.127 123 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 123 L C 2.928 179.635 176.870 -0.271 0.000 1.089 123 L CA 1.544 56.343 54.840 -0.068 0.000 0.757 123 L CB -0.644 41.441 42.059 0.045 0.000 0.899 123 L HN 0.641 nan 8.230 nan 0.000 0.434 124 S N -0.773 114.570 115.700 -0.596 0.000 2.419 124 S HA -0.163 4.306 4.470 -0.001 0.000 0.235 124 S C 1.549 175.801 174.600 -0.581 0.000 1.019 124 S CA 1.000 58.326 58.200 -1.456 0.000 0.982 124 S CB -0.233 61.910 63.200 -1.763 0.000 0.789 124 S HN 0.421 nan 8.310 nan 0.000 0.490 125 E N 0.553 120.570 120.200 -0.306 0.000 2.479 125 E HA 0.204 4.554 4.350 -0.001 0.000 0.193 125 E C 1.073 177.634 176.600 -0.066 0.000 1.049 125 E CA 0.449 56.764 56.400 -0.141 0.000 0.870 125 E CB 0.080 29.716 29.700 -0.108 0.000 0.944 125 E HN 0.629 nan 8.360 nan 0.000 0.492 126 T N -0.618 113.900 114.554 -0.060 0.000 3.125 126 T HA 0.044 4.393 4.350 -0.001 0.000 0.252 126 T C 0.846 175.569 174.700 0.038 0.000 0.981 126 T CA 0.345 62.441 62.100 -0.007 0.000 1.069 126 T CB 0.428 69.290 68.868 -0.011 0.000 1.091 126 T HN 0.195 nan 8.240 nan 0.000 0.460 127 S N 1.061 116.801 115.700 0.067 0.000 2.651 127 S HA 0.507 4.976 4.470 -0.001 0.000 0.291 127 S C 0.743 175.465 174.600 0.202 0.000 1.141 127 S CA -0.807 57.467 58.200 0.123 0.000 1.027 127 S CB 1.601 64.879 63.200 0.129 0.000 1.043 127 S HN 0.004 nan 8.310 nan 0.000 0.530 128 R N 0.687 121.281 120.500 0.157 0.000 2.189 128 R HA 0.085 4.425 4.340 -0.001 0.000 0.203 128 R C 1.804 178.147 176.300 0.071 0.000 1.012 128 R CA 1.464 57.645 56.100 0.133 0.000 1.015 128 R CB -0.996 29.359 30.300 0.092 0.000 0.938 128 R HN 0.933 nan 8.270 nan 0.000 0.472 129 T N -2.735 111.881 114.554 0.103 0.000 3.069 129 T HA 0.329 4.678 4.350 -0.001 0.000 0.252 129 T C 0.972 175.752 174.700 0.132 0.000 1.053 129 T CA 0.338 62.473 62.100 0.058 0.000 0.964 129 T CB 0.513 69.474 68.868 0.154 0.000 1.005 129 T HN 0.366 nan 8.240 nan 0.000 0.532 130 G N -0.055 108.869 108.800 0.208 0.000 2.642 130 G HA2 0.353 4.312 3.960 -0.001 0.000 0.231 130 G HA3 0.353 4.312 3.960 -0.001 0.000 0.231 130 G C -0.058 174.882 174.900 0.068 0.000 1.338 130 G CA -0.499 44.724 45.100 0.206 0.000 0.883 130 G HN 1.556 nan 8.290 nan 0.000 0.570 131 G N -1.633 107.101 108.800 -0.110 0.000 2.495 131 G HA2 0.813 4.773 3.960 -0.001 0.000 0.294 131 G HA3 0.813 4.773 3.960 -0.001 0.000 0.294 131 G C -0.792 173.975 174.900 -0.221 0.000 1.397 131 G CA 0.168 45.202 45.100 -0.109 0.000 0.790 131 G HN 2.162 nan 8.290 nan 0.000 0.486 132 I N -1.977 118.513 120.570 -0.134 0.000 2.828 132 I HA 0.743 4.912 4.170 -0.001 0.000 0.302 132 I C -0.673 175.402 176.117 -0.070 0.000 1.101 132 I CA -1.318 59.922 61.300 -0.100 0.000 1.031 132 I CB 2.119 40.102 38.000 -0.029 0.000 1.231 132 I HN 0.460 nan 8.210 nan 0.000 0.427 133 L N 3.956 125.163 121.223 -0.027 0.000 2.452 133 L HA 0.736 5.075 4.340 -0.001 0.000 0.267 133 L C 0.290 177.181 176.870 0.035 0.000 1.188 133 L CA -0.131 54.708 54.840 -0.000 0.000 0.821 133 L CB 1.247 43.319 42.059 0.022 0.000 1.102 133 L HN 0.951 nan 8.230 nan 0.000 0.470 134 A N 1.857 124.727 122.820 0.084 0.000 2.599 134 A HA 0.771 5.091 4.320 -0.001 0.000 0.294 134 A C -1.507 176.314 177.584 0.396 0.000 1.055 134 A CA -0.280 51.881 52.037 0.206 0.000 0.683 134 A CB 1.360 20.427 19.000 0.112 0.000 1.278 134 A HN 0.728 nan 8.150 nan 0.000 0.412 135 A N 1.820 124.911 122.820 0.453 0.000 2.331 135 A HA 0.885 5.204 4.320 -0.001 0.000 0.320 135 A C -2.960 174.839 177.584 0.357 0.000 1.138 135 A CA -1.836 50.425 52.037 0.374 0.000 0.790 135 A CB 0.802 19.928 19.000 0.211 0.000 1.206 135 A HN 0.462 nan 8.150 nan 0.000 0.470 136 P HA 0.202 nan 4.420 nan 0.000 0.270 136 P C -0.502 176.719 177.300 -0.131 0.000 1.223 136 P CA -0.128 62.704 63.100 -0.447 0.000 0.785 136 P CB 0.626 31.944 31.700 -0.636 0.000 0.923 137 V N 4.237 123.997 119.914 -0.257 0.000 2.432 137 V HA 0.166 4.286 4.120 -0.001 0.000 0.271 137 V C 1.530 177.564 176.094 -0.100 0.000 1.046 137 V CA 0.235 62.448 62.300 -0.145 0.000 0.945 137 V CB 0.530 32.209 31.823 -0.240 0.000 0.992 137 V HN 0.532 nan 8.190 nan 0.000 0.471 138 R N 1.867 122.359 120.500 -0.013 0.000 2.282 138 R HA 0.139 4.479 4.340 -0.001 0.000 0.195 138 R C 0.023 176.314 176.300 -0.014 0.000 0.909 138 R CA 0.004 56.088 56.100 -0.026 0.000 1.039 138 R CB 0.308 30.604 30.300 -0.007 0.000 1.015 138 R HN 0.867 nan 8.270 nan 0.000 0.513 139 D N 0.031 120.434 120.400 0.005 0.000 2.384 139 D HA 0.099 4.739 4.640 -0.001 0.000 0.250 139 D C -0.365 175.931 176.300 -0.006 0.000 1.029 139 D CA -0.578 53.425 54.000 0.005 0.000 0.990 139 D CB 0.583 41.397 40.800 0.023 0.000 1.175 139 D HN -0.322 nan 8.370 nan 0.000 0.532 140 T N 1.220 115.773 114.554 -0.002 0.000 2.834 140 T HA 0.255 4.605 4.350 -0.001 0.000 0.298 140 T C 0.148 174.849 174.700 0.002 0.000 0.966 140 T CA -0.292 61.806 62.100 -0.002 0.000 1.141 140 T CB 0.078 68.947 68.868 0.001 0.000 0.905 140 T HN 0.207 nan 8.240 nan 0.000 0.535 141 M N 3.781 123.382 119.600 0.001 0.000 2.336 141 M HA 0.445 4.924 4.480 -0.001 0.000 0.342 141 M C -0.091 176.216 176.300 0.011 0.000 1.128 141 M CA -0.853 54.449 55.300 0.004 0.000 1.016 141 M CB 1.641 34.238 32.600 -0.005 0.000 1.665 141 M HN 0.297 nan 8.290 nan 0.000 0.445 142 K N 2.148 122.549 120.400 0.000 0.000 2.270 142 K HA 0.555 4.875 4.320 -0.001 0.000 0.255 142 K C -0.655 175.915 176.600 -0.051 0.000 0.936 142 K CA -0.710 55.567 56.287 -0.016 0.000 0.809 142 K CB 2.711 35.198 32.500 -0.022 0.000 1.131 142 K HN 0.618 nan 8.250 nan 0.000 0.427 143 R N 0.805 121.229 120.500 -0.127 0.000 2.368 143 R HA 0.544 4.883 4.340 -0.001 0.000 0.302 143 R C -0.587 175.579 176.300 -0.224 0.000 1.002 143 R CA -0.240 55.743 56.100 -0.196 0.000 0.929 143 R CB 1.166 31.255 30.300 -0.351 0.000 1.073 143 R HN 0.755 nan 8.270 nan 0.000 0.464 144 A N 3.168 125.905 122.820 -0.139 0.000 2.271 144 A HA 0.295 4.615 4.320 -0.001 0.000 0.288 144 A C -0.684 176.836 177.584 -0.106 0.000 1.094 144 A CA -0.601 51.374 52.037 -0.104 0.000 0.828 144 A CB 0.431 19.397 19.000 -0.057 0.000 1.091 144 A HN 0.854 nan 8.150 nan 0.000 0.493 145 E N 1.251 121.407 120.200 -0.073 0.000 2.259 145 E HA 0.270 4.619 4.350 -0.001 0.000 0.281 145 E C -2.389 174.192 176.600 -0.031 0.000 1.037 145 E CA -1.621 54.748 56.400 -0.050 0.000 0.854 145 E CB 0.187 29.868 29.700 -0.032 0.000 1.051 145 E HN 0.319 nan 8.360 nan 0.000 0.409 146 P HA -0.112 nan 4.420 nan 0.000 0.253 146 P C 0.398 177.693 177.300 -0.009 0.000 1.159 146 P CA 1.193 64.286 63.100 -0.011 0.000 0.779 146 P CB 0.085 31.784 31.700 -0.003 0.000 0.745 147 G N 1.600 110.395 108.800 -0.009 0.000 2.149 147 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.235 147 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.235 147 G C -0.075 174.820 174.900 -0.008 0.000 1.018 147 G CA 0.156 45.252 45.100 -0.006 0.000 0.728 147 G HN 0.726 nan 8.290 nan 0.000 0.508 148 K N -0.984 119.409 120.400 -0.012 0.000 2.598 148 K HA 0.303 4.623 4.320 -0.001 0.000 0.271 148 K C -0.891 175.700 176.600 -0.015 0.000 0.947 148 K CA -0.926 55.354 56.287 -0.011 0.000 0.854 148 K CB 0.517 33.010 32.500 -0.011 0.000 1.401 148 K HN -0.054 nan 8.250 nan 0.000 0.415 149 N N 1.330 120.023 118.700 -0.013 0.000 3.091 149 N HA 0.204 4.944 4.740 -0.001 0.000 0.301 149 N C -1.248 174.252 175.510 -0.016 0.000 1.325 149 N CA 0.121 53.163 53.050 -0.014 0.000 1.143 149 N CB 0.637 39.118 38.487 -0.010 0.000 1.450 149 N HN 0.509 nan 8.380 nan 0.000 0.542 150 A N 0.223 123.030 122.820 -0.021 0.000 2.371 150 A HA 0.552 4.871 4.320 -0.001 0.000 0.311 150 A C 0.135 177.698 177.584 -0.035 0.000 1.068 150 A CA -0.689 51.335 52.037 -0.022 0.000 0.744 150 A CB 1.023 20.014 19.000 -0.016 0.000 1.239 150 A HN 0.287 nan 8.150 nan 0.000 0.435 151 I N 2.344 122.893 120.570 -0.035 0.000 2.668 151 I HA 0.055 4.224 4.170 -0.001 0.000 0.285 151 I C 1.491 177.568 176.117 -0.066 0.000 1.168 151 I CA 0.217 61.484 61.300 -0.054 0.000 1.424 151 I CB 1.200 39.180 38.000 -0.033 0.000 1.377 151 I HN 0.826 nan 8.210 nan 0.000 0.560 152 A N 5.974 128.709 122.820 -0.142 0.000 1.935 152 A HA 0.056 4.375 4.320 -0.001 0.000 0.214 152 A C 0.442 177.975 177.584 -0.086 0.000 1.178 152 A CA 1.335 53.279 52.037 -0.155 0.000 0.640 152 A CB -0.242 18.592 19.000 -0.278 0.000 0.825 152 A HN 0.958 nan 8.150 nan 0.000 0.447 153 H N -4.937 114.133 119.070 0.001 0.000 2.901 153 H HA 0.389 4.945 4.556 -0.001 0.000 0.267 153 H C -1.006 174.321 175.328 -0.001 0.000 1.434 153 H CA -0.388 55.660 56.048 0.000 0.000 1.215 153 H CB -0.408 29.354 29.762 0.000 0.000 1.825 153 H HN -0.122 nan 8.280 nan 0.000 0.470 154 T N 1.611 116.313 114.554 0.247 0.000 2.817 154 T HA 0.463 4.813 4.350 -0.001 0.000 0.293 154 T C -0.092 174.736 174.700 0.214 0.000 0.964 154 T CA -0.565 61.629 62.100 0.157 0.000 1.085 154 T CB 0.784 69.698 68.868 0.076 0.000 0.921 154 T HN 0.452 nan 8.240 nan 0.000 0.502 155 V N 3.893 123.892 119.914 0.142 0.000 2.465 155 V HA 0.163 4.282 4.120 -0.001 0.000 0.279 155 V C 0.500 176.621 176.094 0.045 0.000 1.045 155 V CA -0.760 61.608 62.300 0.113 0.000 0.938 155 V CB 1.443 33.317 31.823 0.085 0.000 0.986 155 V HN 0.802 nan 8.190 nan 0.000 0.467 156 D N 4.268 124.684 120.400 0.026 0.000 2.358 156 D HA 0.061 4.700 4.640 -0.001 0.000 0.258 156 D C 1.397 177.687 176.300 -0.016 0.000 1.223 156 D CA -0.154 53.847 54.000 0.000 0.000 0.886 156 D CB 0.791 41.589 40.800 -0.005 0.000 1.120 156 D HN 0.632 nan 8.370 nan 0.000 0.482 157 R N 2.535 123.013 120.500 -0.036 0.000 2.299 157 R HA 0.058 4.398 4.340 -0.001 0.000 0.197 157 R C -0.107 176.131 176.300 -0.104 0.000 0.971 157 R CA -0.203 55.852 56.100 -0.075 0.000 1.030 157 R CB -0.072 30.179 30.300 -0.083 0.000 0.932 157 R HN 0.162 nan 8.270 nan 0.000 0.477 158 N N 1.777 120.436 118.700 -0.068 0.000 2.431 158 N HA 0.074 4.814 4.740 -0.001 0.000 0.265 158 N C 0.624 176.114 175.510 -0.033 0.000 1.184 158 N CA 1.365 54.375 53.050 -0.066 0.000 0.943 158 N CB 1.289 39.758 38.487 -0.031 0.000 1.080 158 N HN 0.506 nan 8.380 nan 0.000 0.477 159 G N 0.954 109.725 108.800 -0.048 0.000 2.159 159 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.256 159 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.256 159 G C -0.115 174.901 174.900 0.192 0.000 0.977 159 G CA -0.053 45.126 45.100 0.132 0.000 0.652 159 G HN 0.506 nan 8.290 nan 0.000 0.531 160 L N 0.254 121.457 121.223 -0.032 0.000 2.289 160 L HA 0.869 5.209 4.340 -0.001 0.000 0.285 160 L C -0.422 176.391 176.870 -0.095 0.000 1.049 160 L CA -1.269 53.580 54.840 0.015 0.000 0.804 160 L CB 0.398 42.419 42.059 -0.063 0.000 1.195 160 L HN 0.162 nan 8.230 nan 0.000 0.428 161 W N 2.958 124.206 121.300 -0.085 0.000 3.029 161 W HA 0.467 5.126 4.660 -0.001 0.000 0.339 161 W C -0.577 175.872 176.519 -0.117 0.000 1.198 161 W CA -0.537 56.760 57.345 -0.080 0.000 1.148 161 W CB 0.950 30.410 29.460 0.002 0.000 1.451 161 W HN 0.331 nan 8.180 nan 0.000 0.564 162 H N 1.320 120.581 119.070 0.318 0.000 2.517 162 H HA 0.578 5.134 4.556 -0.001 0.000 0.317 162 H C -0.083 175.365 175.328 0.200 0.000 1.080 162 H CA -0.391 55.776 56.048 0.197 0.000 1.301 162 H CB 1.154 31.004 29.762 0.147 0.000 1.425 162 H HN 0.502 nan 8.280 nan 0.000 0.471 163 A N 4.844 127.816 122.820 0.254 0.000 2.354 163 A HA 0.539 4.858 4.320 -0.001 0.000 0.269 163 A C -0.105 177.575 177.584 0.160 0.000 1.109 163 A CA -0.294 51.847 52.037 0.173 0.000 0.800 163 A CB 0.356 19.433 19.000 0.129 0.000 1.045 163 A HN 0.660 nan 8.150 nan 0.000 0.489 164 L N 0.442 121.744 121.223 0.131 0.000 2.194 164 L HA 0.771 5.111 4.340 -0.001 0.000 0.248 164 L C 0.460 177.397 176.870 0.112 0.000 1.071 164 L CA -0.745 54.166 54.840 0.118 0.000 0.901 164 L CB 2.470 44.600 42.059 0.118 0.000 1.497 164 L HN 0.870 nan 8.230 nan 0.000 0.442 165 T N -2.995 111.643 114.554 0.140 0.000 2.887 165 T HA 0.646 4.995 4.350 -0.001 0.000 0.292 165 T C -2.896 171.956 174.700 0.254 0.000 1.087 165 T CA -2.167 60.048 62.100 0.192 0.000 1.009 165 T CB 2.072 71.064 68.868 0.207 0.000 1.203 165 T HN 0.167 nan 8.240 nan 0.000 0.518 166 P HA 0.224 nan 4.420 nan 0.000 0.271 166 P C -0.853 176.486 177.300 0.066 0.000 1.238 166 P CA -0.275 62.909 63.100 0.139 0.000 0.794 166 P CB 0.235 31.889 31.700 -0.078 0.000 0.959 167 Q N 0.326 120.166 119.800 0.067 0.000 2.304 167 Q HA 0.458 4.798 4.340 -0.001 0.000 0.270 167 Q C -1.428 174.489 176.000 -0.138 0.000 1.035 167 Q CA -0.422 55.335 55.803 -0.078 0.000 0.781 167 Q CB 2.209 30.999 28.738 0.087 0.000 1.261 167 Q HN 0.444 nan 8.270 nan 0.000 0.444 168 F N 3.382 122.984 119.950 -0.581 0.000 2.426 168 F HA 0.610 5.136 4.527 -0.001 0.000 0.348 168 F C -1.335 174.167 175.800 -0.498 0.000 1.124 168 F CA -0.697 57.107 58.000 -0.327 0.000 1.008 168 F CB 0.754 39.692 39.000 -0.103 0.000 1.139 168 F HN 0.494 nan 8.300 nan 0.000 0.452 169 F N 4.443 124.346 119.950 -0.078 0.000 2.664 169 F HA 0.526 5.053 4.527 -0.001 0.000 0.317 169 F C -2.563 172.629 175.800 -1.013 0.000 1.108 169 F CA -2.681 55.058 58.000 -0.436 0.000 0.957 169 F CB 1.198 40.030 39.000 -0.280 0.000 1.365 169 F HN 0.223 nan 8.300 nan 0.000 0.475 170 P HA 0.254 nan 4.420 nan 0.000 0.278 170 P C 0.348 177.260 177.300 -0.648 0.000 1.238 170 P CA -0.366 61.817 63.100 -1.528 0.000 0.794 170 P CB 1.145 32.086 31.700 -1.265 0.000 0.955 171 R N 2.631 122.860 120.500 -0.452 0.000 2.082 171 R HA -0.224 4.115 4.340 -0.001 0.000 0.234 171 R C 1.838 178.033 176.300 -0.174 0.000 1.136 171 R CA 1.941 57.918 56.100 -0.204 0.000 0.935 171 R CB -0.442 29.793 30.300 -0.109 0.000 0.842 171 R HN 0.521 nan 8.270 nan 0.000 0.430 172 E N -0.027 120.048 120.200 -0.209 0.000 2.204 172 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 172 E C 1.928 178.411 176.600 -0.195 0.000 0.990 172 E CA 0.924 57.209 56.400 -0.193 0.000 0.821 172 E CB 0.011 29.590 29.700 -0.202 0.000 0.750 172 E HN 0.286 nan 8.360 nan 0.000 0.477 173 L N 0.556 121.611 121.223 -0.281 0.000 2.044 173 L HA -0.082 4.257 4.340 -0.001 0.000 0.205 173 L C 2.179 178.869 176.870 -0.301 0.000 1.075 173 L CA 1.234 55.868 54.840 -0.344 0.000 0.747 173 L CB -0.612 41.147 42.059 -0.499 0.000 0.903 173 L HN 0.248 nan 8.230 nan 0.000 0.435 174 L N -0.575 120.468 121.223 -0.300 0.000 2.046 174 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 174 L C 2.674 179.446 176.870 -0.163 0.000 1.077 174 L CA 2.159 56.809 54.840 -0.317 0.000 0.747 174 L CB -1.161 40.727 42.059 -0.285 0.000 0.896 174 L HN 0.563 nan 8.230 nan 0.000 0.432 175 H N -0.054 118.904 119.070 -0.186 0.000 2.267 175 H HA -0.184 4.372 4.556 -0.001 0.000 0.297 175 H C 1.690 176.949 175.328 -0.114 0.000 1.080 175 H CA 2.345 58.316 56.048 -0.128 0.000 1.278 175 H CB -0.297 29.401 29.762 -0.105 0.000 1.365 175 H HN 0.394 nan 8.280 nan 0.000 0.489 176 D N 0.134 120.702 120.400 0.280 0.000 2.097 176 D HA -0.132 4.507 4.640 -0.001 0.000 0.195 176 D C 2.715 179.043 176.300 0.046 0.000 0.989 176 D CA 1.435 55.547 54.000 0.188 0.000 0.827 176 D CB -0.937 39.903 40.800 0.066 0.000 0.966 176 D HN 0.383 nan 8.370 nan 0.000 0.456 177 C N 0.496 119.779 119.300 -0.028 0.000 2.432 177 C HA -0.050 4.410 4.460 -0.001 0.000 0.277 177 C C 2.917 177.881 174.990 -0.044 0.000 1.249 177 C CA 0.113 59.126 59.018 -0.010 0.000 1.725 177 C CB -1.128 26.569 27.740 -0.071 0.000 2.028 177 C HN 0.341 nan 8.230 nan 0.000 0.477 178 L N 0.520 121.674 121.223 -0.116 0.000 1.994 178 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 178 L C 2.766 179.559 176.870 -0.129 0.000 1.071 178 L CA 1.944 56.700 54.840 -0.139 0.000 0.745 178 L CB -1.414 40.540 42.059 -0.175 0.000 0.892 178 L HN 0.356 nan 8.230 nan 0.000 0.431 179 T N -0.784 113.682 114.554 -0.147 0.000 2.635 179 T HA -0.294 4.055 4.350 -0.001 0.000 0.267 179 T C 2.001 176.673 174.700 -0.048 0.000 1.040 179 T CA 1.893 63.921 62.100 -0.119 0.000 1.156 179 T CB -0.263 68.548 68.868 -0.095 0.000 0.863 179 T HN 0.221 nan 8.240 nan 0.000 0.430 180 R N 0.972 121.473 120.500 0.002 0.000 2.073 180 R HA 0.005 4.344 4.340 -0.001 0.000 0.234 180 R C 2.596 178.902 176.300 0.011 0.000 1.134 180 R CA 1.481 57.609 56.100 0.047 0.000 0.952 180 R CB -0.654 29.715 30.300 0.115 0.000 0.850 180 R HN 0.358 nan 8.270 nan 0.000 0.433 181 A N 0.773 123.560 122.820 -0.054 0.000 1.883 181 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 181 A C 2.210 179.645 177.584 -0.248 0.000 1.186 181 A CA 1.575 53.440 52.037 -0.287 0.000 0.624 181 A CB -0.704 18.129 19.000 -0.280 0.000 0.822 181 A HN 0.374 nan 8.150 nan 0.000 0.444 182 L N -0.468 120.663 121.223 -0.153 0.000 1.994 182 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 182 L C 2.210 179.026 176.870 -0.090 0.000 1.071 182 L CA 1.313 56.080 54.840 -0.121 0.000 0.745 182 L CB -0.650 41.348 42.059 -0.102 0.000 0.892 182 L HN 0.381 nan 8.230 nan 0.000 0.431 183 N N 0.243 118.906 118.700 -0.062 0.000 2.348 183 N HA -0.180 4.559 4.740 -0.001 0.000 0.185 183 N C 1.015 176.513 175.510 -0.020 0.000 1.019 183 N CA 1.167 54.199 53.050 -0.030 0.000 0.880 183 N CB -0.046 38.437 38.487 -0.007 0.000 0.965 183 N HN 0.527 nan 8.380 nan 0.000 0.437 184 E N -1.046 119.131 120.200 -0.039 0.000 2.538 184 E HA 0.226 4.576 4.350 -0.001 0.000 0.207 184 E C 0.528 177.094 176.600 -0.057 0.000 1.002 184 E CA -0.086 56.310 56.400 -0.006 0.000 0.952 184 E CB 0.553 30.320 29.700 0.111 0.000 1.031 184 E HN 0.208 nan 8.360 nan 0.000 0.476 185 G N 1.912 110.646 108.800 -0.110 0.000 2.198 185 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.260 185 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.260 185 G C 0.458 175.249 174.900 -0.182 0.000 1.025 185 G CA 0.178 45.212 45.100 -0.110 0.000 0.769 185 G HN 0.469 nan 8.290 nan 0.000 0.507 186 A N -0.571 122.008 122.820 -0.402 0.000 2.448 186 A HA 0.612 4.931 4.320 -0.001 0.000 0.239 186 A C 0.928 178.344 177.584 -0.279 0.000 1.080 186 A CA 1.172 52.845 52.037 -0.607 0.000 0.779 186 A CB 0.361 18.522 19.000 -1.399 0.000 1.026 186 A HN 0.853 nan 8.150 nan 0.000 0.499 187 T N 2.729 117.187 114.554 -0.160 0.000 3.151 187 T HA 0.401 4.751 4.350 -0.001 0.000 0.332 187 T C 0.155 174.817 174.700 -0.065 0.000 1.245 187 T CA 0.191 62.245 62.100 -0.078 0.000 1.019 187 T CB -0.877 67.979 68.868 -0.020 0.000 1.109 187 T HN 0.401 nan 8.240 nan 0.000 0.621 188 I N 2.626 123.144 120.570 -0.088 0.000 2.575 188 I HA 0.203 4.373 4.170 -0.001 0.000 0.285 188 I C 1.692 177.793 176.117 -0.025 0.000 1.085 188 I CA -0.340 60.924 61.300 -0.060 0.000 1.403 188 I CB 1.081 39.032 38.000 -0.081 0.000 1.409 188 I HN 0.574 nan 8.210 nan 0.000 0.557 189 T N 0.175 114.728 114.554 -0.002 0.000 3.311 189 T HA 0.171 4.521 4.350 -0.001 0.000 0.239 189 T C 0.134 174.846 174.700 0.021 0.000 0.976 189 T CA -0.158 61.950 62.100 0.014 0.000 1.283 189 T CB 0.001 68.888 68.868 0.031 0.000 1.113 189 T HN 0.636 nan 8.240 nan 0.000 0.392 190 D N 0.589 121.012 120.400 0.040 0.000 2.525 190 D HA 0.490 5.129 4.640 -0.001 0.000 0.249 190 D C 0.697 177.028 176.300 0.051 0.000 1.072 190 D CA -0.745 53.291 54.000 0.060 0.000 1.067 190 D CB 0.755 41.613 40.800 0.095 0.000 1.282 190 D HN 0.039 nan 8.370 nan 0.000 0.587 191 E N -0.083 120.167 120.200 0.082 0.000 2.072 191 E HA 0.000 4.350 4.350 -0.001 0.000 0.191 191 E C 1.968 178.532 176.600 -0.061 0.000 0.985 191 E CA 1.858 58.249 56.400 -0.016 0.000 0.801 191 E CB -0.734 28.983 29.700 0.029 0.000 0.750 191 E HN 0.555 nan 8.360 nan 0.000 0.452 192 A N 0.778 123.738 122.820 0.233 0.000 2.076 192 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 192 A C 2.209 179.873 177.584 0.133 0.000 1.160 192 A CA 1.949 54.166 52.037 0.300 0.000 0.653 192 A CB -0.736 18.475 19.000 0.351 0.000 0.801 192 A HN 0.317 nan 8.150 nan 0.000 0.455 193 S N -1.114 114.639 115.700 0.088 0.000 2.527 193 S HA 0.381 4.850 4.470 -0.001 0.000 0.222 193 S C 1.714 176.363 174.600 0.082 0.000 0.985 193 S CA 0.813 59.063 58.200 0.085 0.000 0.921 193 S CB -0.101 63.139 63.200 0.067 0.000 0.772 193 S HN 0.745 nan 8.310 nan 0.000 0.529 194 A N 1.713 124.544 122.820 0.019 0.000 1.984 194 A HA 0.366 4.685 4.320 -0.001 0.000 0.214 194 A C 2.154 179.790 177.584 0.088 0.000 1.173 194 A CA 0.391 52.438 52.037 0.017 0.000 0.673 194 A CB -0.446 18.501 19.000 -0.087 0.000 0.830 194 A HN 0.470 nan 8.150 nan 0.000 0.453 195 L N 0.018 121.252 121.223 0.019 0.000 2.056 195 L HA -0.150 4.190 4.340 -0.001 0.000 0.207 195 L C 2.370 179.405 176.870 0.275 0.000 1.078 195 L CA 1.866 56.773 54.840 0.113 0.000 0.749 195 L CB -1.338 40.730 42.059 0.016 0.000 0.901 195 L HN 0.531 nan 8.230 nan 0.000 0.433 196 E N -0.688 119.647 120.200 0.226 0.000 2.038 196 E HA -0.310 4.039 4.350 -0.001 0.000 0.195 196 E C 2.046 178.771 176.600 0.208 0.000 1.000 196 E CA 1.696 58.237 56.400 0.235 0.000 0.803 196 E CB -0.340 29.456 29.700 0.160 0.000 0.750 196 E HN 0.408 nan 8.360 nan 0.000 0.448 197 Y N 0.122 120.472 120.300 0.083 0.000 2.384 197 Y HA -0.212 4.337 4.550 -0.001 0.000 0.289 197 Y C 1.467 177.399 175.900 0.054 0.000 1.152 197 Y CA 0.843 58.975 58.100 0.054 0.000 1.258 197 Y CB 0.094 38.572 38.460 0.030 0.000 0.979 197 Y HN 0.059 nan 8.280 nan 0.000 0.549 198 C N 0.466 119.869 119.300 0.171 0.000 2.614 198 C HA 0.463 4.923 4.460 -0.001 0.000 0.299 198 C C 1.797 176.702 174.990 -0.142 0.000 1.293 198 C CA 0.536 59.617 59.018 0.105 0.000 1.713 198 C CB -0.909 27.046 27.740 0.358 0.000 1.890 198 C HN 0.878 nan 8.230 nan 0.000 0.602 199 G N 0.483 109.181 108.800 -0.169 0.000 2.176 199 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.253 199 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.253 199 G C -0.128 174.427 174.900 -0.575 0.000 0.979 199 G CA -0.237 44.640 45.100 -0.372 0.000 0.641 199 G HN 0.440 nan 8.290 nan 0.000 0.530 200 F N 1.018 120.934 119.950 -0.057 0.000 2.385 200 F HA 0.606 5.133 4.527 -0.001 0.000 0.336 200 F C 0.982 176.897 175.800 0.192 0.000 1.100 200 F CA -0.456 57.518 58.000 -0.043 0.000 1.116 200 F CB 1.077 40.075 39.000 -0.002 0.000 1.166 200 F HN 0.116 nan 8.300 nan 0.000 0.511 201 H N 2.551 121.741 119.070 0.200 0.000 2.736 201 H HA 0.277 4.833 4.556 -0.001 0.000 0.271 201 H C -2.323 173.083 175.328 0.130 0.000 1.184 201 H CA -2.195 53.929 56.048 0.126 0.000 1.378 201 H CB 0.659 30.459 29.762 0.064 0.000 1.428 201 H HN 0.323 nan 8.280 nan 0.000 0.500 202 P HA -0.055 nan 4.420 nan 0.000 0.269 202 P C -0.178 177.173 177.300 0.084 0.000 1.215 202 P CA -0.302 62.914 63.100 0.194 0.000 0.780 202 P CB 0.834 32.692 31.700 0.264 0.000 0.898 203 Q N 1.145 120.970 119.800 0.042 0.000 2.340 203 Q HA 0.292 4.631 4.340 -0.001 0.000 0.249 203 Q C -0.314 175.615 176.000 -0.119 0.000 0.957 203 Q CA -0.091 55.695 55.803 -0.028 0.000 0.882 203 Q CB 0.417 29.151 28.738 -0.006 0.000 1.235 203 Q HN 0.434 nan 8.270 nan 0.000 0.439 204 L N 1.894 122.975 121.223 -0.237 0.000 2.265 204 L HA 0.385 4.724 4.340 -0.001 0.000 0.289 204 L C -0.423 176.250 176.870 -0.329 0.000 1.033 204 L CA -0.733 53.846 54.840 -0.434 0.000 0.814 204 L CB 1.311 42.798 42.059 -0.954 0.000 1.203 204 L HN 0.209 nan 8.230 nan 0.000 0.423 205 V N 2.884 122.672 119.914 -0.210 0.000 2.483 205 V HA 0.245 4.365 4.120 -0.001 0.000 0.295 205 V C 0.084 176.163 176.094 -0.026 0.000 1.035 205 V CA -0.732 61.514 62.300 -0.089 0.000 0.896 205 V CB 1.872 33.663 31.823 -0.054 0.000 0.986 205 V HN 0.700 nan 8.190 nan 0.000 0.447 206 E N 2.654 122.902 120.200 0.079 0.000 2.194 206 E HA 0.552 4.902 4.350 -0.001 0.000 0.284 206 E C 0.079 176.748 176.600 0.114 0.000 1.035 206 E CA -0.138 56.380 56.400 0.197 0.000 0.836 206 E CB 1.084 30.950 29.700 0.276 0.000 1.070 206 E HN 0.875 nan 8.360 nan 0.000 0.401 207 G N 3.506 112.379 108.800 0.121 0.000 2.685 207 G HA2 0.391 4.351 3.960 -0.001 0.000 0.298 207 G HA3 0.391 4.351 3.960 -0.001 0.000 0.298 207 G C -0.918 174.016 174.900 0.057 0.000 1.277 207 G CA -0.974 44.167 45.100 0.068 0.000 0.986 207 G HN 0.525 nan 8.290 nan 0.000 0.487 208 R N -0.153 120.355 120.500 0.013 0.000 2.537 208 R HA 0.348 4.688 4.340 -0.001 0.000 0.280 208 R C 1.399 177.692 176.300 -0.011 0.000 1.058 208 R CA 0.430 56.508 56.100 -0.037 0.000 1.057 208 R CB 1.100 31.322 30.300 -0.129 0.000 0.973 208 R HN 0.533 nan 8.270 nan 0.000 0.438 209 A N 2.830 125.627 122.820 -0.037 0.000 2.067 209 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 209 A C 1.267 178.822 177.584 -0.050 0.000 1.158 209 A CA 1.509 53.529 52.037 -0.028 0.000 0.661 209 A CB -0.367 18.616 19.000 -0.029 0.000 0.801 209 A HN 0.898 nan 8.150 nan 0.000 0.452 210 D N 0.081 120.360 120.400 -0.201 0.000 2.403 210 D HA -0.133 4.507 4.640 -0.001 0.000 0.227 210 D C 0.453 176.729 176.300 -0.040 0.000 0.995 210 D CA 0.408 54.128 54.000 -0.466 0.000 0.928 210 D CB -0.800 39.329 40.800 -1.118 0.000 0.887 210 D HN 0.282 nan 8.370 nan 0.000 0.529 211 N N 1.019 119.738 118.700 0.033 0.000 2.605 211 N HA 0.100 4.839 4.740 -0.001 0.000 0.258 211 N C -0.218 175.350 175.510 0.098 0.000 1.156 211 N CA -0.405 52.695 53.050 0.084 0.000 1.008 211 N CB -0.457 38.085 38.487 0.091 0.000 1.354 211 N HN 0.425 nan 8.380 nan 0.000 0.509 212 I N -1.208 119.440 120.570 0.130 0.000 2.822 212 I HA 0.517 4.686 4.170 -0.001 0.000 0.312 212 I C 0.007 176.162 176.117 0.064 0.000 1.011 212 I CA -1.094 60.270 61.300 0.106 0.000 1.105 212 I CB 1.531 39.618 38.000 0.144 0.000 1.291 212 I HN 0.078 nan 8.210 nan 0.000 0.474 213 K N 4.088 124.511 120.400 0.038 0.000 2.347 213 K HA 0.411 4.731 4.320 -0.001 0.000 0.262 213 K C -1.277 175.327 176.600 0.006 0.000 1.052 213 K CA -0.636 55.656 56.287 0.009 0.000 0.946 213 K CB 1.300 33.801 32.500 0.001 0.000 1.220 213 K HN 0.653 nan 8.250 nan 0.000 0.450 214 V N 5.153 125.067 119.914 -0.000 0.000 2.400 214 V HA -0.037 4.083 4.120 -0.001 0.000 0.263 214 V C 1.267 177.357 176.094 -0.006 0.000 1.026 214 V CA 0.758 63.056 62.300 -0.003 0.000 1.077 214 V CB 0.095 31.914 31.823 -0.007 0.000 1.054 214 V HN 1.015 nan 8.190 nan 0.000 0.477 215 T N 1.781 116.334 114.554 -0.002 0.000 2.964 215 T HA 0.227 4.577 4.350 -0.001 0.000 0.250 215 T C 0.720 175.421 174.700 0.002 0.000 0.982 215 T CA -0.240 61.859 62.100 -0.000 0.000 0.959 215 T CB 0.445 69.314 68.868 0.002 0.000 1.141 215 T HN 0.461 nan 8.240 nan 0.000 0.494 216 R N 1.245 121.745 120.500 0.000 0.000 2.787 216 R HA 0.495 4.834 4.340 -0.001 0.000 0.271 216 R C -2.263 174.035 176.300 -0.004 0.000 0.993 216 R CA -2.235 53.865 56.100 -0.001 0.000 0.993 216 R CB 1.398 31.697 30.300 -0.003 0.000 1.155 216 R HN -0.183 nan 8.270 nan 0.000 0.486 217 P HA -0.177 nan 4.420 nan 0.000 0.216 217 P C -0.064 177.228 177.300 -0.014 0.000 1.150 217 P CA 1.445 64.542 63.100 -0.004 0.000 0.837 217 P CB 0.171 31.870 31.700 -0.002 0.000 0.786 218 E N -0.748 119.440 120.200 -0.019 0.000 2.268 218 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 218 E C 1.153 177.728 176.600 -0.041 0.000 0.995 218 E CA 0.919 57.300 56.400 -0.032 0.000 0.836 218 E CB -0.878 28.801 29.700 -0.034 0.000 0.763 218 E HN 0.256 nan 8.360 nan 0.000 0.491 219 D N 0.913 121.295 120.400 -0.029 0.000 2.219 219 D HA -0.099 4.541 4.640 -0.001 0.000 0.205 219 D C 1.759 178.038 176.300 -0.036 0.000 0.970 219 D CA 0.512 54.493 54.000 -0.031 0.000 0.851 219 D CB -0.027 40.765 40.800 -0.014 0.000 0.943 219 D HN 0.129 nan 8.370 nan 0.000 0.488 220 L N 1.080 122.288 121.223 -0.026 0.000 1.955 220 L HA -0.170 4.169 4.340 -0.001 0.000 0.213 220 L C 2.539 179.389 176.870 -0.034 0.000 1.072 220 L CA 1.668 56.494 54.840 -0.023 0.000 0.755 220 L CB -1.568 40.485 42.059 -0.010 0.000 0.888 220 L HN 0.004 nan 8.230 nan 0.000 0.432 221 A N -0.512 122.285 122.820 -0.038 0.000 1.892 221 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 221 A C 2.426 179.975 177.584 -0.057 0.000 1.188 221 A CA 1.829 53.842 52.037 -0.040 0.000 0.631 221 A CB -0.834 18.134 19.000 -0.054 0.000 0.822 221 A HN 0.413 nan 8.150 nan 0.000 0.447 222 L N -0.959 120.195 121.223 -0.115 0.000 2.017 222 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 222 L C 3.007 179.737 176.870 -0.233 0.000 1.073 222 L CA 1.332 56.037 54.840 -0.225 0.000 0.745 222 L CB -0.433 41.481 42.059 -0.241 0.000 0.894 222 L HN 0.456 nan 8.230 nan 0.000 0.432 223 A N 0.020 122.777 122.820 -0.105 0.000 1.933 223 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 223 A C 2.023 179.587 177.584 -0.034 0.000 1.175 223 A CA 1.889 53.904 52.037 -0.036 0.000 0.628 223 A CB -0.466 18.515 19.000 -0.032 0.000 0.814 223 A HN 0.610 nan 8.150 nan 0.000 0.444 224 E N -0.685 119.494 120.200 -0.034 0.000 2.107 224 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 224 E C 1.658 178.278 176.600 0.035 0.000 0.982 224 E CA 1.441 57.832 56.400 -0.015 0.000 0.809 224 E CB -0.696 29.005 29.700 0.000 0.000 0.756 224 E HN 0.580 nan 8.360 nan 0.000 0.459 225 F N -0.055 119.825 119.950 -0.116 0.000 2.171 225 F HA -0.144 4.383 4.527 -0.001 0.000 0.300 225 F C 1.694 177.523 175.800 0.049 0.000 1.090 225 F CA 1.568 59.516 58.000 -0.087 0.000 1.293 225 F CB -0.171 38.711 39.000 -0.196 0.000 1.013 225 F HN 0.061 nan 8.300 nan 0.000 0.486 226 Y N -0.135 120.101 120.300 -0.106 0.000 2.286 226 Y HA -0.091 4.459 4.550 -0.001 0.000 0.293 226 Y C 2.235 178.046 175.900 -0.148 0.000 1.124 226 Y CA 0.290 58.281 58.100 -0.181 0.000 1.178 226 Y CB -0.169 38.288 38.460 -0.007 0.000 1.010 226 Y HN 0.006 nan 8.280 nan 0.000 0.536 227 L N -0.261 120.984 121.223 0.038 0.000 2.353 227 L HA -0.123 4.216 4.340 -0.001 0.000 0.220 227 L C 0.635 177.487 176.870 -0.030 0.000 1.133 227 L CA 0.661 55.480 54.840 -0.035 0.000 0.798 227 L CB -0.556 41.434 42.059 -0.114 0.000 0.922 227 L HN 0.024 nan 8.230 nan 0.000 0.445 228 T N 1.459 115.980 114.554 -0.053 0.000 2.978 228 T HA 0.286 4.635 4.350 -0.001 0.000 0.278 228 T C 0.169 174.825 174.700 -0.074 0.000 0.945 228 T CA -0.062 62.002 62.100 -0.060 0.000 1.070 228 T CB -0.027 68.795 68.868 -0.076 0.000 0.948 228 T HN 0.227 nan 8.240 nan 0.000 0.617 229 R N 0.000 120.481 120.500 -0.032 0.000 2.786 229 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 229 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 229 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 229 R HN 0.000 nan 8.270 nan 0.000 0.535