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 3gco_1_A DATA FIRST_RESID 38 DATA SEQUENCE DSTDETPASY NLAVRRAAPA VVNVYNRGLN TNSHNQLEIR TLGSGVIMDQ DATA SEQUENCE RGYIITNKHV INDADQIIVA LQDGRVFEAL LVGSDSLTDL AVLKINATGG DATA SEQUENCE LPTIPINARR VPHIGDVVLA IGNPYNLGQT ITQGIISATG RIGLNPTGRQ DATA SEQUENCE NFLQTDASIN PGNXGGALVN SLGELMGINT LSFDKSNDGE TPEGIGFAIP DATA SEQUENCE FQLATKIMDK LIRDGRVIRG YIGIGGREXX XXXXXXXXXX XXQGIVVNEV DATA SEQUENCE SPDGPAANAG IQVNDLIISV DNKPAISALE TMAQVAEIRP GSVIPVVVMR DATA SEQUENCE DDKQLTLQVT IQEYPAT 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 38 D HA 0.000 nan 4.640 nan 0.000 0.175 38 D C 0.000 176.298 176.300 -0.004 0.000 2.045 38 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 38 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 39 S N 0.087 115.784 115.700 -0.004 0.000 2.607 39 S HA 0.726 5.201 4.470 0.008 0.000 0.303 39 S C -0.226 174.371 174.600 -0.006 0.000 1.086 39 S CA -0.227 57.970 58.200 -0.005 0.000 0.995 39 S CB 2.218 65.415 63.200 -0.004 0.000 1.084 39 S HN 0.084 nan 8.310 nan 0.000 0.507 40 T N -0.438 114.112 114.554 -0.006 0.000 2.833 40 T HA 0.468 4.823 4.350 0.008 0.000 0.297 40 T C -0.715 173.980 174.700 -0.008 0.000 1.015 40 T CA -0.697 61.398 62.100 -0.008 0.000 0.963 40 T CB 1.020 69.883 68.868 -0.009 0.000 0.955 40 T HN 0.529 nan 8.240 nan 0.000 0.449 41 D N 2.642 123.038 120.400 -0.008 0.000 2.340 41 D HA 0.107 4.752 4.640 0.008 0.000 0.217 41 D C 0.558 176.852 176.300 -0.010 0.000 1.081 41 D CA 0.036 54.031 54.000 -0.008 0.000 0.842 41 D CB 0.645 41.441 40.800 -0.007 0.000 0.934 41 D HN 0.740 nan 8.370 nan 0.000 0.511 42 E N 0.448 120.641 120.200 -0.011 0.000 2.408 42 E HA 0.158 4.512 4.350 0.008 0.000 0.259 42 E C -0.071 176.518 176.600 -0.018 0.000 1.110 42 E CA 0.390 56.781 56.400 -0.014 0.000 0.929 42 E CB 0.752 30.444 29.700 -0.015 0.000 0.971 42 E HN -0.184 nan 8.360 nan 0.000 0.438 43 T N 3.150 117.691 114.554 -0.022 0.000 2.758 43 T HA 0.299 4.654 4.350 0.008 0.000 0.285 43 T C -2.202 172.475 174.700 -0.038 0.000 0.981 43 T CA -1.444 60.639 62.100 -0.028 0.000 0.965 43 T CB 0.901 69.752 68.868 -0.028 0.000 0.927 43 T HN 0.252 nan 8.240 nan 0.000 0.448 44 P HA 0.354 nan 4.420 nan 0.000 0.267 44 P C -0.516 176.734 177.300 -0.082 0.000 1.205 44 P CA -0.495 62.574 63.100 -0.052 0.000 0.765 44 P CB 0.272 31.945 31.700 -0.044 0.000 0.828 45 A N 2.503 125.262 122.820 -0.101 0.000 2.545 45 A HA 0.386 4.711 4.320 0.008 0.000 0.253 45 A C 0.559 177.998 177.584 -0.242 0.000 1.074 45 A CA 0.541 52.475 52.037 -0.171 0.000 0.760 45 A CB -0.461 18.441 19.000 -0.163 0.000 1.005 45 A HN 0.505 nan 8.150 nan 0.000 0.506 46 S N 1.564 117.069 115.700 -0.324 0.000 2.556 46 S HA 0.617 5.092 4.470 0.008 0.000 0.271 46 S C -0.684 173.669 174.600 -0.413 0.000 1.135 46 S CA -0.506 57.509 58.200 -0.308 0.000 0.858 46 S CB 0.778 63.903 63.200 -0.125 0.000 1.114 46 S HN 0.542 nan 8.310 nan 0.000 0.468 47 Y N 2.552 122.852 120.300 0.000 0.000 2.681 47 Y HA 0.361 4.916 4.550 0.008 0.000 0.267 47 Y C 2.026 177.925 175.900 -0.001 0.000 1.166 47 Y CA -0.399 57.701 58.100 -0.001 0.000 1.209 47 Y CB 0.100 38.559 38.460 -0.001 0.000 1.161 47 Y HN 0.750 nan 8.280 nan 0.000 0.534 48 N N 0.880 119.630 118.700 0.084 0.000 2.149 48 N HA -0.210 4.534 4.740 0.008 0.000 0.188 48 N C 1.940 177.480 175.510 0.051 0.000 1.019 48 N CA 1.100 54.184 53.050 0.056 0.000 0.857 48 N CB 0.035 38.535 38.487 0.022 0.000 0.997 48 N HN 0.424 nan 8.380 nan 0.000 0.426 49 L N 1.654 122.906 121.223 0.049 0.000 1.989 49 L HA -0.099 4.246 4.340 0.008 0.000 0.211 49 L C 2.452 179.348 176.870 0.043 0.000 1.071 49 L CA 2.131 56.994 54.840 0.039 0.000 0.749 49 L CB -1.168 40.912 42.059 0.035 0.000 0.890 49 L HN 0.200 nan 8.230 nan 0.000 0.431 50 A N -1.155 121.705 122.820 0.067 0.000 1.940 50 A HA -0.170 4.154 4.320 0.008 0.000 0.219 50 A C 2.263 179.865 177.584 0.031 0.000 1.176 50 A CA 2.127 54.191 52.037 0.045 0.000 0.631 50 A CB -1.159 17.872 19.000 0.052 0.000 0.814 50 A HN 0.367 nan 8.150 nan 0.000 0.446 51 V N -0.175 119.767 119.914 0.047 0.000 2.307 51 V HA -0.256 3.869 4.120 0.008 0.000 0.245 51 V C 2.591 178.699 176.094 0.023 0.000 1.045 51 V CA 2.224 64.544 62.300 0.034 0.000 1.024 51 V CB -0.801 31.049 31.823 0.045 0.000 0.651 51 V HN 0.534 nan 8.190 nan 0.000 0.449 52 R N -0.366 120.148 120.500 0.024 0.000 2.115 52 R HA -0.058 4.286 4.340 0.008 0.000 0.230 52 R C 2.511 178.818 176.300 0.011 0.000 1.111 52 R CA 1.083 57.193 56.100 0.017 0.000 0.976 52 R CB -0.250 30.060 30.300 0.016 0.000 0.870 52 R HN 0.495 nan 8.270 nan 0.000 0.445 53 R N -0.288 120.217 120.500 0.009 0.000 2.093 53 R HA 0.034 4.379 4.340 0.008 0.000 0.224 53 R C 1.972 178.270 176.300 -0.005 0.000 1.101 53 R CA 1.343 57.443 56.100 0.001 0.000 0.979 53 R CB 0.030 30.329 30.300 -0.003 0.000 0.877 53 R HN 0.156 nan 8.270 nan 0.000 0.441 54 A N 0.373 123.190 122.820 -0.005 0.000 2.013 54 A HA 0.287 4.612 4.320 0.008 0.000 0.204 54 A C 2.150 179.731 177.584 -0.005 0.000 1.262 54 A CA 0.566 52.596 52.037 -0.011 0.000 0.800 54 A CB -0.101 18.887 19.000 -0.020 0.000 0.909 54 A HN 0.259 nan 8.150 nan 0.000 0.472 55 A N 1.060 123.882 122.820 0.003 0.000 1.908 55 A HA -0.058 4.267 4.320 0.008 0.000 0.218 55 A C 0.049 177.639 177.584 0.009 0.000 1.181 55 A CA 2.083 54.124 52.037 0.007 0.000 0.627 55 A CB -1.688 17.319 19.000 0.013 0.000 0.818 55 A HN 0.421 nan 8.150 nan 0.000 0.445 56 P HA -0.098 nan 4.420 nan 0.000 0.218 56 P C 1.441 178.749 177.300 0.012 0.000 1.148 56 P CA 1.752 64.861 63.100 0.016 0.000 0.822 56 P CB -0.079 31.630 31.700 0.015 0.000 0.784 57 A N -1.097 121.725 122.820 0.003 0.000 2.167 57 A HA 0.042 4.367 4.320 0.008 0.000 0.214 57 A C 0.933 178.514 177.584 -0.004 0.000 1.151 57 A CA 0.520 52.556 52.037 -0.003 0.000 0.735 57 A CB -0.760 18.235 19.000 -0.008 0.000 0.802 57 A HN 0.039 nan 8.150 nan 0.000 0.467 58 V N 1.594 121.508 119.914 -0.001 0.000 2.406 58 V HA 0.395 4.520 4.120 0.008 0.000 0.272 58 V C 0.258 176.352 176.094 0.001 0.000 1.043 58 V CA -0.280 62.017 62.300 -0.004 0.000 0.915 58 V CB 0.856 32.675 31.823 -0.006 0.000 0.988 58 V HN 0.360 nan 8.190 nan 0.000 0.466 59 V N 2.618 122.528 119.914 -0.006 0.000 3.019 59 V HA 0.716 4.841 4.120 0.008 0.000 0.317 59 V C -0.352 175.726 176.094 -0.028 0.000 1.094 59 V CA -1.108 61.195 62.300 0.005 0.000 1.000 59 V CB 2.268 34.100 31.823 0.015 0.000 1.060 59 V HN 0.708 nan 8.190 nan 0.000 0.443 60 N N 1.478 120.169 118.700 -0.015 0.000 2.414 60 N HA 0.537 5.281 4.740 0.008 0.000 0.256 60 N C -0.691 174.685 175.510 -0.223 0.000 1.029 60 N CA -0.212 52.751 53.050 -0.145 0.000 0.948 60 N CB 1.430 39.882 38.487 -0.058 0.000 1.102 60 N HN 0.654 nan 8.380 nan 0.000 0.496 61 V N 3.612 123.324 119.914 -0.336 0.000 2.370 61 V HA 0.310 4.434 4.120 0.008 0.000 0.279 61 V C -0.780 175.082 176.094 -0.387 0.000 1.029 61 V CA -0.554 61.607 62.300 -0.231 0.000 0.870 61 V CB -0.032 31.709 31.823 -0.137 0.000 0.984 61 V HN 0.494 nan 8.190 nan 0.000 0.451 62 Y N 3.456 123.758 120.300 0.004 0.000 2.328 62 Y HA 0.396 4.950 4.550 0.007 0.000 0.333 62 Y C 0.504 176.404 175.900 0.000 0.000 0.958 62 Y CA -0.704 57.398 58.100 0.003 0.000 1.167 62 Y CB 1.271 39.736 38.460 0.008 0.000 1.151 62 Y HN 0.578 nan 8.280 nan 0.000 0.470 63 N N 4.685 123.451 118.700 0.110 0.000 2.437 63 N HA 0.223 4.968 4.740 0.008 0.000 0.243 63 N C -0.957 174.599 175.510 0.078 0.000 1.041 63 N CA -0.362 52.730 53.050 0.069 0.000 0.940 63 N CB 0.383 38.887 38.487 0.028 0.000 1.133 63 N HN 0.706 nan 8.380 nan 0.000 0.506 64 R N 1.820 122.359 120.500 0.066 0.000 2.393 64 R HA 0.655 4.999 4.340 0.008 0.000 0.310 64 R C 0.118 176.435 176.300 0.028 0.000 0.968 64 R CA -0.946 55.182 56.100 0.046 0.000 0.867 64 R CB 1.737 32.057 30.300 0.034 0.000 1.124 64 R HN 0.519 nan 8.270 nan 0.000 0.450 65 G N 2.358 111.170 108.800 0.021 0.000 2.612 65 G HA2 0.476 4.440 3.960 0.008 0.000 0.298 65 G HA3 0.476 4.440 3.960 0.008 0.000 0.298 65 G C -0.838 174.066 174.900 0.005 0.000 1.336 65 G CA -0.838 44.270 45.100 0.014 0.000 0.953 65 G HN 0.310 nan 8.290 nan 0.000 0.482 66 L N 1.349 122.573 121.223 0.002 0.000 2.417 66 L HA 0.317 4.662 4.340 0.008 0.000 0.268 66 L C -0.171 176.701 176.870 0.005 0.000 1.158 66 L CA -0.732 54.105 54.840 -0.005 0.000 0.819 66 L CB 0.832 42.888 42.059 -0.005 0.000 1.112 66 L HN 0.363 nan 8.230 nan 0.000 0.458 67 N N -0.495 118.208 118.700 0.005 0.000 2.319 67 N HA 0.219 4.964 4.740 0.008 0.000 0.305 67 N C 0.815 176.346 175.510 0.034 0.000 1.103 67 N CA -0.308 52.754 53.050 0.021 0.000 0.815 67 N CB 1.924 40.427 38.487 0.026 0.000 1.288 67 N HN 0.618 nan 8.380 nan 0.000 0.493 68 T N -1.343 113.233 114.554 0.037 0.000 2.737 68 T HA -0.213 4.141 4.350 0.008 0.000 0.269 68 T C 1.450 176.191 174.700 0.069 0.000 1.040 68 T CA 1.284 63.411 62.100 0.045 0.000 1.142 68 T CB -0.079 68.808 68.868 0.033 0.000 0.861 68 T HN 0.434 nan 8.240 nan 0.000 0.456 69 N N 1.426 120.166 118.700 0.067 0.000 2.084 69 N HA -0.076 4.669 4.740 0.008 0.000 0.190 69 N C 2.089 177.705 175.510 0.177 0.000 1.030 69 N CA 1.673 54.781 53.050 0.097 0.000 0.849 69 N CB -0.900 37.627 38.487 0.067 0.000 1.012 69 N HN 0.434 nan 8.380 nan 0.000 0.423 70 S N 0.698 116.451 115.700 0.089 0.000 2.400 70 S HA -0.224 4.250 4.470 0.008 0.000 0.234 70 S C -0.087 174.411 174.600 -0.170 0.000 1.049 70 S CA 1.304 59.496 58.200 -0.014 0.000 1.039 70 S CB -0.993 62.177 63.200 -0.051 0.000 0.856 70 S HN 0.763 nan 8.310 nan 0.000 0.465 71 H N 1.537 120.610 119.070 0.005 0.000 2.387 71 H HA -0.201 4.360 4.556 0.007 0.000 0.315 71 H C -0.108 175.221 175.328 0.003 0.000 0.955 71 H CA 0.918 56.968 56.048 0.003 0.000 1.046 71 H CB -2.586 27.178 29.762 0.003 0.000 1.615 71 H HN 0.524 nan 8.280 nan 0.000 0.346 72 N N -1.205 117.445 118.700 -0.084 0.000 2.878 72 N HA -0.174 4.571 4.740 0.008 0.000 0.247 72 N C -0.691 174.732 175.510 -0.145 0.000 1.021 72 N CA 1.292 54.290 53.050 -0.086 0.000 0.873 72 N CB -0.766 37.698 38.487 -0.039 0.000 1.128 72 N HN 0.787 nan 8.380 nan 0.000 0.571 73 Q N 0.431 120.101 119.800 -0.216 0.000 2.331 73 Q HA 0.445 4.790 4.340 0.008 0.000 0.267 73 Q C 0.280 176.215 176.000 -0.107 0.000 1.006 73 Q CA -0.548 55.144 55.803 -0.185 0.000 0.818 73 Q CB 1.909 30.479 28.738 -0.280 0.000 1.276 73 Q HN 0.298 nan 8.270 nan 0.000 0.450 74 L N 2.750 123.930 121.223 -0.071 0.000 2.410 74 L HA 0.133 4.478 4.340 0.008 0.000 0.273 74 L C 0.565 177.414 176.870 -0.035 0.000 1.152 74 L CA 0.558 55.373 54.840 -0.042 0.000 0.855 74 L CB 0.343 42.383 42.059 -0.032 0.000 1.129 74 L HN 0.414 nan 8.230 nan 0.000 0.463 75 E N 4.008 124.199 120.200 -0.015 0.000 2.312 75 E HA 0.427 4.781 4.350 0.008 0.000 0.267 75 E C -0.876 175.736 176.600 0.020 0.000 0.894 75 E CA -0.935 55.465 56.400 -0.001 0.000 0.773 75 E CB 2.679 32.381 29.700 0.003 0.000 1.241 75 E HN 0.429 nan 8.360 nan 0.000 0.432 76 I N 3.140 123.731 120.570 0.036 0.000 2.494 76 I HA 0.043 4.218 4.170 0.008 0.000 0.289 76 I C 1.663 177.816 176.117 0.060 0.000 1.106 76 I CA 0.166 61.507 61.300 0.069 0.000 1.369 76 I CB 0.185 38.250 38.000 0.109 0.000 1.410 76 I HN 0.362 nan 8.210 nan 0.000 0.523 77 R N 3.423 123.955 120.500 0.053 0.000 2.055 77 R HA 0.004 4.349 4.340 0.008 0.000 0.228 77 R C 0.555 176.884 176.300 0.047 0.000 1.143 77 R CA 1.366 57.493 56.100 0.044 0.000 0.945 77 R CB -0.140 30.182 30.300 0.037 0.000 0.841 77 R HN 0.773 nan 8.270 nan 0.000 0.429 78 T N -1.097 113.485 114.554 0.046 0.000 2.843 78 T HA 0.570 4.924 4.350 0.008 0.000 0.302 78 T C -0.899 173.810 174.700 0.016 0.000 1.232 78 T CA -1.136 60.984 62.100 0.032 0.000 1.009 78 T CB 1.937 70.819 68.868 0.025 0.000 1.254 78 T HN 0.103 nan 8.240 nan 0.000 0.504 79 L N -1.383 119.825 121.223 -0.024 0.000 2.376 79 L HA 1.082 5.426 4.340 0.008 0.000 0.258 79 L C -0.041 176.734 176.870 -0.160 0.000 1.013 79 L CA -0.461 54.309 54.840 -0.117 0.000 0.822 79 L CB 1.641 43.625 42.059 -0.124 0.000 1.388 79 L HN 1.229 nan 8.230 nan 0.000 0.413 80 G N -0.214 108.444 108.800 -0.236 0.000 2.677 80 G HA2 0.702 4.666 3.960 0.008 0.000 0.283 80 G HA3 0.702 4.666 3.960 0.008 0.000 0.283 80 G C -1.532 173.243 174.900 -0.208 0.000 1.221 80 G CA -0.189 44.796 45.100 -0.191 0.000 0.851 80 G HN 0.799 nan 8.290 nan 0.000 0.504 81 S N -1.942 113.671 115.700 -0.145 0.000 2.751 81 S HA 0.934 5.408 4.470 0.008 0.000 0.310 81 S C -0.162 174.387 174.600 -0.086 0.000 1.128 81 S CA -0.065 58.067 58.200 -0.114 0.000 0.931 81 S CB 1.817 64.970 63.200 -0.078 0.000 1.177 81 S HN 1.608 nan 8.310 nan 0.000 0.530 82 G N -0.298 108.468 108.800 -0.058 0.000 2.698 82 G HA2 0.580 4.545 3.960 0.008 0.000 0.293 82 G HA3 0.580 4.545 3.960 0.008 0.000 0.293 82 G C -1.996 172.891 174.900 -0.022 0.000 1.437 82 G CA -0.480 44.598 45.100 -0.038 0.000 0.852 82 G HN 0.602 nan 8.290 nan 0.000 0.499 83 V N 1.332 121.239 119.914 -0.011 0.000 2.448 83 V HA 0.404 4.529 4.120 0.008 0.000 0.295 83 V C 0.100 176.192 176.094 -0.002 0.000 1.025 83 V CA -0.630 61.667 62.300 -0.005 0.000 0.859 83 V CB 1.603 33.429 31.823 0.004 0.000 0.988 83 V HN 0.650 nan 8.190 nan 0.000 0.431 84 I N 5.968 126.532 120.570 -0.009 0.000 2.406 84 I HA 0.083 4.258 4.170 0.008 0.000 0.293 84 I C 1.255 177.375 176.117 0.005 0.000 1.101 84 I CA -0.115 61.178 61.300 -0.012 0.000 1.334 84 I CB 0.970 38.950 38.000 -0.033 0.000 1.421 84 I HN 0.628 nan 8.210 nan 0.000 0.513 85 M N 3.914 123.531 119.600 0.028 0.000 2.193 85 M HA 0.025 4.510 4.480 0.008 0.000 0.265 85 M C 0.384 176.704 176.300 0.034 0.000 1.071 85 M CA 1.233 56.554 55.300 0.034 0.000 1.140 85 M CB -1.221 31.407 32.600 0.046 0.000 1.369 85 M HN 0.650 nan 8.290 nan 0.000 0.423 86 D N -2.367 118.065 120.400 0.053 0.000 2.596 86 D HA 0.194 4.839 4.640 0.008 0.000 0.262 86 D C -0.031 176.289 176.300 0.032 0.000 1.210 86 D CA -0.582 53.447 54.000 0.047 0.000 0.873 86 D CB 0.681 41.521 40.800 0.067 0.000 1.408 86 D HN -0.028 nan 8.370 nan 0.000 0.441 87 Q N -0.758 119.052 119.800 0.017 0.000 2.500 87 Q HA 0.004 4.348 4.340 0.008 0.000 0.213 87 Q C 1.256 177.240 176.000 -0.026 0.000 0.974 87 Q CA 0.661 56.459 55.803 -0.009 0.000 0.918 87 Q CB 0.015 28.750 28.738 -0.004 0.000 0.980 87 Q HN 0.347 nan 8.270 nan 0.000 0.505 88 R N -0.654 119.850 120.500 0.007 0.000 2.280 88 R HA -0.025 4.320 4.340 0.008 0.000 0.207 88 R C 1.062 177.240 176.300 -0.204 0.000 1.043 88 R CA 0.678 56.755 56.100 -0.039 0.000 1.006 88 R CB 0.163 30.526 30.300 0.106 0.000 0.885 88 R HN 0.315 nan 8.270 nan 0.000 0.467 89 G N -0.029 108.666 108.800 -0.174 0.000 2.140 89 G HA2 -0.276 3.689 3.960 0.008 0.000 0.211 89 G HA3 -0.276 3.689 3.960 0.008 0.000 0.211 89 G C -0.441 174.275 174.900 -0.307 0.000 1.013 89 G CA -0.550 44.389 45.100 -0.267 0.000 0.705 89 G HN 0.290 nan 8.290 nan 0.000 0.508 90 Y N -0.272 119.986 120.300 -0.071 0.000 2.316 90 Y HA 0.641 5.195 4.550 0.007 0.000 0.331 90 Y C 1.144 177.012 175.900 -0.054 0.000 1.083 90 Y CA -0.465 57.603 58.100 -0.055 0.000 1.206 90 Y CB 0.897 39.335 38.460 -0.037 0.000 1.195 90 Y HN 0.150 nan 8.280 nan 0.000 0.497 91 I N 4.984 125.614 120.570 0.100 0.000 2.465 91 I HA 0.346 4.521 4.170 0.008 0.000 0.291 91 I C -0.573 175.569 176.117 0.042 0.000 1.014 91 I CA -0.684 60.638 61.300 0.037 0.000 1.093 91 I CB 1.787 39.779 38.000 -0.013 0.000 1.267 91 I HN 0.459 nan 8.210 nan 0.000 0.431 92 I N 4.469 125.055 120.570 0.026 0.000 2.440 92 I HA 0.417 4.592 4.170 0.008 0.000 0.294 92 I C 0.296 176.411 176.117 -0.002 0.000 0.995 92 I CA 0.220 61.530 61.300 0.016 0.000 1.306 92 I CB 1.848 39.860 38.000 0.021 0.000 1.407 92 I HN 0.586 nan 8.210 nan 0.000 0.501 93 T N 4.061 118.608 114.554 -0.012 0.000 2.711 93 T HA 0.312 4.666 4.350 0.008 0.000 0.302 93 T C -1.035 173.636 174.700 -0.049 0.000 1.373 93 T CA -0.743 61.334 62.100 -0.039 0.000 1.000 93 T CB 1.298 70.131 68.868 -0.059 0.000 1.483 93 T HN 0.444 nan 8.240 nan 0.000 0.499 94 N N 1.740 120.376 118.700 -0.107 0.000 2.530 94 N HA 0.308 5.053 4.740 0.008 0.000 0.277 94 N C 0.847 176.260 175.510 -0.161 0.000 1.168 94 N CA -0.316 52.651 53.050 -0.137 0.000 0.979 94 N CB 1.454 39.758 38.487 -0.305 0.000 1.141 94 N HN 0.628 nan 8.380 nan 0.000 0.459 95 K N 1.178 121.548 120.400 -0.050 0.000 2.057 95 K HA -0.149 4.176 4.320 0.008 0.000 0.206 95 K C 1.572 178.157 176.600 -0.025 0.000 1.050 95 K CA 1.095 57.372 56.287 -0.017 0.000 0.935 95 K CB -0.076 32.446 32.500 0.036 0.000 0.715 95 K HN 0.671 nan 8.250 nan 0.000 0.439 96 H N -0.602 118.470 119.070 0.005 0.000 2.521 96 H HA -0.035 4.526 4.556 0.008 0.000 0.286 96 H C 1.705 177.031 175.328 -0.002 0.000 1.034 96 H CA 0.954 57.004 56.048 0.002 0.000 1.278 96 H CB -0.327 29.436 29.762 0.003 0.000 1.386 96 H HN 0.038 nan 8.280 nan 0.000 0.567 97 V N 1.818 121.490 119.914 -0.403 0.000 2.488 97 V HA -0.171 3.953 4.120 0.008 0.000 0.246 97 V C 2.258 178.291 176.094 -0.102 0.000 1.046 97 V CA 1.661 63.811 62.300 -0.249 0.000 1.053 97 V CB -0.339 31.311 31.823 -0.289 0.000 0.679 97 V HN 0.508 nan 8.190 nan 0.000 0.458 98 I N -2.755 117.768 120.570 -0.078 0.000 4.018 98 I HA 0.281 4.456 4.170 0.008 0.000 0.337 98 I C 0.515 176.629 176.117 -0.006 0.000 1.327 98 I CA -0.453 60.829 61.300 -0.031 0.000 1.100 98 I CB -1.060 36.923 38.000 -0.028 0.000 1.025 98 I HN 0.043 nan 8.210 nan 0.000 0.396 99 N N 2.888 121.590 118.700 0.003 0.000 2.412 99 N HA -0.034 4.710 4.740 0.008 0.000 0.254 99 N C -0.465 175.056 175.510 0.019 0.000 1.232 99 N CA 0.482 53.544 53.050 0.019 0.000 0.880 99 N CB 0.028 38.537 38.487 0.036 0.000 1.076 99 N HN 0.198 nan 8.380 nan 0.000 0.458 100 D N -0.247 120.163 120.400 0.018 0.000 2.723 100 D HA -0.190 4.454 4.640 0.008 0.000 0.236 100 D C -0.725 175.586 176.300 0.018 0.000 1.138 100 D CA 0.694 54.705 54.000 0.018 0.000 0.676 100 D CB -1.182 39.629 40.800 0.020 0.000 1.069 100 D HN 0.548 nan 8.370 nan 0.000 0.430 101 A N 0.284 123.114 122.820 0.017 0.000 2.289 101 A HA 0.388 4.712 4.320 0.008 0.000 0.298 101 A C 1.114 178.709 177.584 0.018 0.000 1.208 101 A CA -0.497 51.551 52.037 0.019 0.000 0.845 101 A CB 0.773 19.785 19.000 0.021 0.000 1.125 101 A HN -0.028 nan 8.150 nan 0.000 0.517 102 D N 0.373 120.783 120.400 0.017 0.000 2.234 102 D HA 0.000 4.645 4.640 0.008 0.000 0.205 102 D C 0.580 176.889 176.300 0.015 0.000 0.962 102 D CA 1.326 55.334 54.000 0.013 0.000 0.855 102 D CB 0.404 41.210 40.800 0.009 0.000 0.951 102 D HN 0.718 nan 8.370 nan 0.000 0.500 103 Q N -0.009 119.803 119.800 0.021 0.000 2.353 103 Q HA 0.432 4.777 4.340 0.008 0.000 0.275 103 Q C -1.819 174.205 176.000 0.040 0.000 1.029 103 Q CA -0.492 55.327 55.803 0.026 0.000 0.848 103 Q CB 1.935 30.685 28.738 0.020 0.000 1.390 103 Q HN -0.069 nan 8.270 nan 0.000 0.401 104 I N 4.116 124.714 120.570 0.046 0.000 2.418 104 I HA 0.407 4.582 4.170 0.008 0.000 0.287 104 I C -0.592 175.576 176.117 0.086 0.000 1.008 104 I CA -0.821 60.516 61.300 0.061 0.000 1.104 104 I CB 1.489 39.514 38.000 0.042 0.000 1.264 104 I HN 0.482 nan 8.210 nan 0.000 0.438 105 I N 7.082 127.732 120.570 0.133 0.000 2.378 105 I HA 0.375 4.550 4.170 0.008 0.000 0.291 105 I C -0.162 176.093 176.117 0.230 0.000 0.992 105 I CA -0.717 60.682 61.300 0.166 0.000 1.154 105 I CB 1.952 40.037 38.000 0.142 0.000 1.315 105 I HN 0.145 nan 8.210 nan 0.000 0.448 106 V N 5.847 125.885 119.914 0.207 0.000 2.384 106 V HA 0.628 4.752 4.120 0.008 0.000 0.287 106 V C 0.313 176.562 176.094 0.258 0.000 1.020 106 V CA -0.632 61.788 62.300 0.199 0.000 0.850 106 V CB 1.575 33.476 31.823 0.131 0.000 0.987 106 V HN 0.851 nan 8.190 nan 0.000 0.436 107 A N 6.081 129.049 122.820 0.247 0.000 2.287 107 A HA 0.837 5.161 4.320 0.008 0.000 0.317 107 A C -0.814 176.873 177.584 0.172 0.000 1.220 107 A CA -0.454 51.718 52.037 0.226 0.000 0.835 107 A CB 0.644 19.808 19.000 0.275 0.000 1.180 107 A HN 0.674 nan 8.150 nan 0.000 0.500 108 L N 1.356 122.685 121.223 0.177 0.000 2.439 108 L HA 0.262 4.606 4.340 0.008 0.000 0.261 108 L C 1.601 178.528 176.870 0.095 0.000 1.153 108 L CA 0.100 55.018 54.840 0.131 0.000 0.808 108 L CB 0.555 42.711 42.059 0.163 0.000 1.126 108 L HN 0.721 nan 8.230 nan 0.000 0.460 109 Q N 0.758 120.600 119.800 0.070 0.000 2.364 109 Q HA -0.135 4.209 4.340 0.008 0.000 0.207 109 Q C 0.931 176.960 176.000 0.049 0.000 0.970 109 Q CA 0.986 56.822 55.803 0.055 0.000 0.888 109 Q CB -0.265 28.498 28.738 0.042 0.000 0.951 109 Q HN 0.820 nan 8.270 nan 0.000 0.469 110 D N -1.450 118.983 120.400 0.055 0.000 2.349 110 D HA 0.080 4.725 4.640 0.008 0.000 0.224 110 D C 1.195 177.518 176.300 0.038 0.000 1.029 110 D CA 0.879 54.905 54.000 0.045 0.000 0.879 110 D CB 0.139 40.968 40.800 0.049 0.000 0.906 110 D HN 0.223 nan 8.370 nan 0.000 0.528 111 G N -0.109 108.716 108.800 0.043 0.000 2.307 111 G HA2 -0.271 3.694 3.960 0.008 0.000 0.210 111 G HA3 -0.271 3.694 3.960 0.008 0.000 0.210 111 G C 0.371 175.274 174.900 0.006 0.000 1.005 111 G CA -0.300 44.812 45.100 0.021 0.000 0.634 111 G HN 0.384 nan 8.290 nan 0.000 0.496 112 R N 0.415 120.928 120.500 0.023 0.000 2.570 112 R HA 0.427 4.772 4.340 0.008 0.000 0.277 112 R C -0.300 175.969 176.300 -0.052 0.000 1.039 112 R CA 0.372 56.442 56.100 -0.049 0.000 1.065 112 R CB 1.037 31.377 30.300 0.067 0.000 0.964 112 R HN 0.126 nan 8.270 nan 0.000 0.428 113 V N 5.037 124.788 119.914 -0.272 0.000 2.604 113 V HA 0.496 4.620 4.120 0.008 0.000 0.305 113 V C -0.748 175.095 176.094 -0.418 0.000 1.043 113 V CA -0.553 61.650 62.300 -0.161 0.000 0.888 113 V CB 1.460 33.219 31.823 -0.106 0.000 0.995 113 V HN 0.513 nan 8.190 nan 0.000 0.429 114 F N 1.450 121.407 119.950 0.012 0.000 2.593 114 F HA 0.561 5.093 4.527 0.007 0.000 0.320 114 F C 0.151 175.956 175.800 0.008 0.000 1.060 114 F CA -0.843 57.159 58.000 0.003 0.000 0.940 114 F CB 1.770 40.768 39.000 -0.004 0.000 1.268 114 F HN 0.453 nan 8.300 nan 0.000 0.475 115 E N 1.170 121.485 120.200 0.190 0.000 2.191 115 E HA 0.729 5.084 4.350 0.008 0.000 0.278 115 E C -1.371 175.296 176.600 0.112 0.000 0.972 115 E CA -0.708 55.762 56.400 0.117 0.000 0.804 115 E CB 1.473 31.212 29.700 0.065 0.000 1.110 115 E HN 0.736 nan 8.360 nan 0.000 0.394 116 A N 4.014 126.878 122.820 0.074 0.000 2.340 116 A HA 0.540 4.865 4.320 0.008 0.000 0.331 116 A C -1.336 176.260 177.584 0.020 0.000 1.140 116 A CA -0.737 51.321 52.037 0.035 0.000 0.801 116 A CB 0.810 19.824 19.000 0.023 0.000 1.234 116 A HN 0.525 nan 8.150 nan 0.000 0.469 117 L N 1.683 122.907 121.223 0.002 0.000 2.292 117 L HA 0.337 4.682 4.340 0.008 0.000 0.284 117 L C -0.012 176.868 176.870 0.016 0.000 1.065 117 L CA -0.319 54.525 54.840 0.007 0.000 0.806 117 L CB 1.135 43.193 42.059 -0.001 0.000 1.175 117 L HN 0.644 nan 8.230 nan 0.000 0.431 118 L N 4.822 126.058 121.223 0.021 0.000 2.454 118 L HA 0.144 4.488 4.340 0.008 0.000 0.284 118 L C 0.904 177.796 176.870 0.036 0.000 1.139 118 L CA 0.602 55.458 54.840 0.025 0.000 0.911 118 L CB 0.433 42.503 42.059 0.019 0.000 1.262 118 L HN 0.524 nan 8.230 nan 0.000 0.453 119 V N 4.583 124.531 119.914 0.057 0.000 2.343 119 V HA 0.173 4.298 4.120 0.008 0.000 0.247 119 V C 1.330 177.450 176.094 0.042 0.000 1.051 119 V CA 1.417 63.763 62.300 0.076 0.000 1.036 119 V CB -1.132 30.778 31.823 0.144 0.000 0.654 119 V HN 0.985 nan 8.190 nan 0.000 0.451 120 G N -1.186 107.631 108.800 0.029 0.000 2.338 120 G HA2 0.505 4.470 3.960 0.008 0.000 0.295 120 G HA3 0.505 4.470 3.960 0.008 0.000 0.295 120 G C -1.090 173.812 174.900 0.004 0.000 1.461 120 G CA 0.150 45.257 45.100 0.011 0.000 0.817 120 G HN 0.594 nan 8.290 nan 0.000 0.556 121 S N -0.956 114.742 115.700 -0.003 0.000 2.607 121 S HA 0.797 5.272 4.470 0.008 0.000 0.273 121 S C -1.989 172.602 174.600 -0.016 0.000 1.148 121 S CA -0.616 57.580 58.200 -0.007 0.000 0.833 121 S CB 2.721 65.920 63.200 -0.001 0.000 1.130 121 S HN 1.003 nan 8.310 nan 0.000 0.470 122 D N 0.010 120.398 120.400 -0.020 0.000 2.479 122 D HA 0.510 5.154 4.640 0.008 0.000 0.246 122 D C 0.610 176.892 176.300 -0.031 0.000 1.336 122 D CA -0.422 53.555 54.000 -0.037 0.000 0.967 122 D CB 1.792 42.559 40.800 -0.055 0.000 1.275 122 D HN 0.325 nan 8.370 nan 0.000 0.577 123 S N 2.265 117.947 115.700 -0.030 0.000 2.383 123 S HA -0.165 4.309 4.470 0.008 0.000 0.229 123 S C 1.713 176.291 174.600 -0.036 0.000 1.030 123 S CA 0.655 58.845 58.200 -0.017 0.000 1.002 123 S CB -0.156 63.036 63.200 -0.013 0.000 0.829 123 S HN 0.601 nan 8.310 nan 0.000 0.467 124 L N 1.742 122.915 121.223 -0.083 0.000 2.042 124 L HA -0.118 4.226 4.340 0.008 0.000 0.210 124 L C 2.420 179.234 176.870 -0.094 0.000 1.076 124 L CA 2.197 56.971 54.840 -0.111 0.000 0.749 124 L CB -0.947 41.000 42.059 -0.186 0.000 0.893 124 L HN 0.492 nan 8.230 nan 0.000 0.432 125 T N -5.164 109.339 114.554 -0.085 0.000 3.060 125 T HA 0.104 4.458 4.350 0.008 0.000 0.249 125 T C 0.893 175.583 174.700 -0.016 0.000 1.079 125 T CA 0.405 62.455 62.100 -0.084 0.000 1.013 125 T CB -0.152 68.661 68.868 -0.091 0.000 0.975 125 T HN 0.356 nan 8.240 nan 0.000 0.518 126 D N 0.321 120.729 120.400 0.015 0.000 2.772 126 D HA -0.141 4.503 4.640 0.008 0.000 0.233 126 D C -0.570 175.769 176.300 0.065 0.000 1.143 126 D CA 0.362 54.409 54.000 0.078 0.000 0.700 126 D CB -1.851 39.044 40.800 0.158 0.000 1.076 126 D HN 0.578 nan 8.370 nan 0.000 0.430 127 L N -0.631 120.603 121.223 0.018 0.000 2.334 127 L HA 0.885 5.230 4.340 0.008 0.000 0.270 127 L C 0.485 177.353 176.870 -0.004 0.000 1.018 127 L CA -0.439 54.405 54.840 0.006 0.000 0.811 127 L CB 1.848 43.902 42.059 -0.008 0.000 1.271 127 L HN 0.173 nan 8.230 nan 0.000 0.443 128 A N 1.552 124.367 122.820 -0.008 0.000 2.574 128 A HA 0.767 5.091 4.320 0.008 0.000 0.297 128 A C -1.515 176.071 177.584 0.003 0.000 1.062 128 A CA -0.445 51.588 52.037 -0.006 0.000 0.686 128 A CB 1.899 20.892 19.000 -0.013 0.000 1.285 128 A HN 0.310 nan 8.150 nan 0.000 0.403 129 V N 2.256 122.181 119.914 0.018 0.000 2.555 129 V HA 0.595 4.719 4.120 0.008 0.000 0.302 129 V C -0.320 175.814 176.094 0.068 0.000 1.038 129 V CA -0.354 61.976 62.300 0.049 0.000 0.887 129 V CB 1.387 33.243 31.823 0.056 0.000 0.991 129 V HN 0.768 nan 8.190 nan 0.000 0.434 130 L N 3.348 124.614 121.223 0.072 0.000 2.319 130 L HA 0.760 5.105 4.340 0.008 0.000 0.267 130 L C -0.597 176.283 176.870 0.016 0.000 1.011 130 L CA -0.968 53.895 54.840 0.039 0.000 0.818 130 L CB 2.190 44.252 42.059 0.005 0.000 1.316 130 L HN 0.489 nan 8.230 nan 0.000 0.432 131 K N 2.303 122.668 120.400 -0.058 0.000 2.378 131 K HA 0.783 5.107 4.320 0.008 0.000 0.252 131 K C -1.272 175.216 176.600 -0.186 0.000 0.931 131 K CA -0.419 55.739 56.287 -0.215 0.000 0.794 131 K CB 1.733 34.084 32.500 -0.249 0.000 1.181 131 K HN 0.569 nan 8.250 nan 0.000 0.425 132 I N -0.353 120.055 120.570 -0.271 0.000 3.074 132 I HA 0.568 4.743 4.170 0.008 0.000 0.310 132 I C -0.601 175.359 176.117 -0.262 0.000 1.153 132 I CA -1.204 59.943 61.300 -0.256 0.000 0.993 132 I CB 1.892 39.614 38.000 -0.464 0.000 1.237 132 I HN 0.573 nan 8.210 nan 0.000 0.443 133 N N 2.672 121.308 118.700 -0.107 0.000 2.365 133 N HA 0.008 4.753 4.740 0.008 0.000 0.265 133 N C 0.406 175.863 175.510 -0.088 0.000 1.288 133 N CA 0.880 53.935 53.050 0.008 0.000 0.869 133 N CB 1.436 40.087 38.487 0.274 0.000 1.071 133 N HN 0.853 nan 8.380 nan 0.000 0.480 134 A N 3.233 126.008 122.820 -0.074 0.000 2.308 134 A HA 0.121 4.446 4.320 0.008 0.000 0.217 134 A C 0.707 178.284 177.584 -0.011 0.000 1.216 134 A CA -0.207 51.781 52.037 -0.082 0.000 0.864 134 A CB -0.209 18.733 19.000 -0.097 0.000 0.902 134 A HN 0.632 nan 8.150 nan 0.000 0.499 135 T N 1.081 115.656 114.554 0.034 0.000 2.946 135 T HA 0.437 4.792 4.350 0.008 0.000 0.311 135 T C 1.163 175.898 174.700 0.058 0.000 1.063 135 T CA 1.162 63.289 62.100 0.045 0.000 1.139 135 T CB 0.478 69.380 68.868 0.056 0.000 0.994 135 T HN 1.487 nan 8.240 nan 0.000 0.547 136 G N 2.333 111.156 108.800 0.039 0.000 2.498 136 G HA2 0.103 4.067 3.960 0.008 0.000 0.251 136 G HA3 0.103 4.067 3.960 0.008 0.000 0.251 136 G C 0.037 174.955 174.900 0.030 0.000 1.170 136 G CA -0.309 44.815 45.100 0.039 0.000 0.944 136 G HN 1.205 nan 8.290 nan 0.000 0.567 137 G N -0.867 107.955 108.800 0.036 0.000 2.513 137 G HA2 0.708 4.673 3.960 0.008 0.000 0.317 137 G HA3 0.708 4.673 3.960 0.008 0.000 0.317 137 G C -0.747 174.165 174.900 0.020 0.000 1.277 137 G CA -0.570 44.543 45.100 0.021 0.000 0.955 137 G HN 0.791 nan 8.290 nan 0.000 0.484 138 L N 2.578 123.797 121.223 -0.005 0.000 2.346 138 L HA 0.436 4.781 4.340 0.008 0.000 0.276 138 L C -2.147 174.715 176.870 -0.013 0.000 1.006 138 L CA -1.983 52.843 54.840 -0.023 0.000 0.817 138 L CB 2.821 44.835 42.059 -0.075 0.000 1.272 138 L HN 0.325 nan 8.230 nan 0.000 0.421 139 P HA 0.239 nan 4.420 nan 0.000 0.279 139 P C -0.833 176.460 177.300 -0.011 0.000 1.239 139 P CA -0.333 62.765 63.100 -0.003 0.000 0.789 139 P CB 1.056 32.759 31.700 0.005 0.000 0.933 140 T N -0.300 114.249 114.554 -0.009 0.000 2.887 140 T HA 0.539 4.893 4.350 0.008 0.000 0.288 140 T C -0.105 174.587 174.700 -0.013 0.000 1.021 140 T CA -0.960 61.134 62.100 -0.010 0.000 1.000 140 T CB 0.900 69.764 68.868 -0.006 0.000 1.034 140 T HN 0.184 nan 8.240 nan 0.000 0.467 141 I N 3.273 123.834 120.570 -0.015 0.000 2.533 141 I HA 0.328 4.503 4.170 0.008 0.000 0.284 141 I C -2.325 173.768 176.117 -0.040 0.000 1.109 141 I CA -2.166 59.118 61.300 -0.026 0.000 1.412 141 I CB 0.410 38.395 38.000 -0.024 0.000 1.396 141 I HN 0.476 nan 8.210 nan 0.000 0.543 142 P HA 0.180 nan 4.420 nan 0.000 0.262 142 P C -0.959 176.274 177.300 -0.111 0.000 1.199 142 P CA 0.493 63.554 63.100 -0.066 0.000 0.763 142 P CB 0.088 31.750 31.700 -0.062 0.000 0.790 143 I N 3.147 123.653 120.570 -0.107 0.000 2.509 143 I HA 0.383 4.558 4.170 0.008 0.000 0.293 143 I C 0.195 176.225 176.117 -0.144 0.000 1.020 143 I CA -0.697 60.503 61.300 -0.166 0.000 1.088 143 I CB 2.196 40.145 38.000 -0.085 0.000 1.267 143 I HN 0.222 nan 8.210 nan 0.000 0.430 144 N N 4.312 122.875 118.700 -0.228 0.000 2.648 144 N HA 0.378 5.122 4.740 0.008 0.000 0.261 144 N C 0.179 175.671 175.510 -0.031 0.000 1.138 144 N CA -0.379 52.602 53.050 -0.116 0.000 0.804 144 N CB 1.769 40.188 38.487 -0.113 0.000 1.237 144 N HN 0.722 nan 8.380 nan 0.000 0.532 145 A N 3.130 126.004 122.820 0.089 0.000 2.125 145 A HA -0.042 4.283 4.320 0.008 0.000 0.219 145 A C 1.843 179.537 177.584 0.183 0.000 1.156 145 A CA 0.953 53.132 52.037 0.237 0.000 0.671 145 A CB -0.093 19.000 19.000 0.155 0.000 0.794 145 A HN 0.677 nan 8.150 nan 0.000 0.459 146 R N -1.152 119.408 120.500 0.101 0.000 2.275 146 R HA 0.057 4.402 4.340 0.008 0.000 0.199 146 R C 0.608 176.955 176.300 0.078 0.000 0.989 146 R CA -0.022 56.123 56.100 0.074 0.000 1.016 146 R CB -0.025 30.301 30.300 0.043 0.000 0.918 146 R HN 0.301 nan 8.270 nan 0.000 0.473 147 R N 1.175 121.732 120.500 0.094 0.000 2.389 147 R HA 0.092 4.436 4.340 0.008 0.000 0.295 147 R C -0.923 175.431 176.300 0.090 0.000 1.075 147 R CA 0.121 56.257 56.100 0.060 0.000 1.005 147 R CB 0.790 31.082 30.300 -0.013 0.000 0.987 147 R HN -0.207 nan 8.270 nan 0.000 0.452 148 V N 8.704 128.595 119.914 -0.038 0.000 2.311 148 V HA 0.334 4.458 4.120 0.008 0.000 0.275 148 V C -2.055 173.776 176.094 -0.438 0.000 1.022 148 V CA -2.055 60.137 62.300 -0.179 0.000 0.830 148 V CB 1.332 33.036 31.823 -0.199 0.000 1.012 148 V HN 0.837 nan 8.190 nan 0.000 0.452 149 P HA 0.171 nan 4.420 nan 0.000 0.263 149 P C -0.677 176.468 177.300 -0.258 0.000 1.195 149 P CA 0.346 63.358 63.100 -0.147 0.000 0.762 149 P CB 0.106 31.821 31.700 0.025 0.000 0.799 150 H N 1.460 120.558 119.070 0.047 0.000 2.492 150 H HA 0.399 4.959 4.556 0.007 0.000 0.345 150 H C 0.332 175.676 175.328 0.027 0.000 1.136 150 H CA -1.071 54.998 56.048 0.034 0.000 1.202 150 H CB 0.956 30.734 29.762 0.027 0.000 1.524 150 H HN 0.312 nan 8.280 nan 0.000 0.506 151 I N 2.577 123.243 120.570 0.159 0.000 2.742 151 I HA -0.018 4.156 4.170 0.008 0.000 0.287 151 I C 1.206 177.366 176.117 0.073 0.000 1.186 151 I CA 1.414 62.767 61.300 0.088 0.000 1.417 151 I CB 0.154 38.194 38.000 0.067 0.000 1.377 151 I HN 1.106 nan 8.210 nan 0.000 0.556 152 G N 3.852 112.681 108.800 0.048 0.000 2.201 152 G HA2 -0.201 3.764 3.960 0.008 0.000 0.212 152 G HA3 -0.201 3.764 3.960 0.008 0.000 0.212 152 G C -0.071 174.850 174.900 0.036 0.000 0.994 152 G CA -0.593 44.528 45.100 0.034 0.000 0.644 152 G HN 0.562 nan 8.290 nan 0.000 0.508 153 D N 1.164 121.595 120.400 0.051 0.000 2.425 153 D HA 0.398 5.043 4.640 0.008 0.000 0.247 153 D C 1.056 177.351 176.300 -0.009 0.000 1.147 153 D CA 0.003 54.025 54.000 0.038 0.000 0.879 153 D CB 1.607 42.437 40.800 0.050 0.000 1.179 153 D HN 0.188 nan 8.370 nan 0.000 0.456 154 V N 3.002 122.897 119.914 -0.032 0.000 2.673 154 V HA 0.164 4.289 4.120 0.008 0.000 0.303 154 V C 0.646 176.648 176.094 -0.153 0.000 1.046 154 V CA 0.050 62.281 62.300 -0.116 0.000 1.126 154 V CB 0.779 32.499 31.823 -0.172 0.000 0.934 154 V HN 0.389 nan 8.190 nan 0.000 0.487 155 V N 3.844 123.653 119.914 -0.174 0.000 3.007 155 V HA 0.702 4.826 4.120 0.008 0.000 0.311 155 V C -0.892 175.098 176.094 -0.174 0.000 1.120 155 V CA -1.007 61.204 62.300 -0.148 0.000 0.980 155 V CB 2.129 33.906 31.823 -0.077 0.000 1.033 155 V HN 0.598 nan 8.190 nan 0.000 0.429 156 L N 2.876 124.013 121.223 -0.142 0.000 2.329 156 L HA 0.915 5.260 4.340 0.008 0.000 0.279 156 L C 0.357 177.190 176.870 -0.062 0.000 1.014 156 L CA -0.814 53.960 54.840 -0.110 0.000 0.814 156 L CB 1.854 43.855 42.059 -0.097 0.000 1.257 156 L HN 0.967 nan 8.230 nan 0.000 0.424 157 A N 4.672 127.465 122.820 -0.046 0.000 2.292 157 A HA 0.807 5.131 4.320 0.008 0.000 0.319 157 A C -0.534 177.038 177.584 -0.021 0.000 1.206 157 A CA -0.388 51.631 52.037 -0.030 0.000 0.835 157 A CB 0.415 19.397 19.000 -0.029 0.000 1.164 157 A HN 0.670 nan 8.150 nan 0.000 0.505 158 I N 2.351 122.912 120.570 -0.017 0.000 2.418 158 I HA 0.695 4.869 4.170 0.008 0.000 0.287 158 I C 0.583 176.690 176.117 -0.016 0.000 1.008 158 I CA -0.207 61.086 61.300 -0.012 0.000 1.104 158 I CB 2.108 40.102 38.000 -0.009 0.000 1.264 158 I HN 0.837 nan 8.210 nan 0.000 0.438 159 G N 3.913 112.703 108.800 -0.017 0.000 2.489 159 G HA2 0.193 4.158 3.960 0.008 0.000 0.305 159 G HA3 0.193 4.158 3.960 0.008 0.000 0.305 159 G C -1.783 173.099 174.900 -0.029 0.000 1.311 159 G CA -0.536 44.546 45.100 -0.031 0.000 0.813 159 G HN 0.467 nan 8.290 nan 0.000 0.480 160 N N 1.414 120.082 118.700 -0.053 0.000 2.813 160 N HA 0.428 5.173 4.740 0.008 0.000 0.282 160 N C -2.597 172.880 175.510 -0.056 0.000 1.748 160 N CA -1.628 51.397 53.050 -0.043 0.000 0.860 160 N CB 1.469 39.914 38.487 -0.069 0.000 1.204 160 N HN 0.241 nan 8.380 nan 0.000 0.490 161 P HA 0.031 nan 4.420 nan 0.000 0.267 161 P C -0.413 176.889 177.300 0.003 0.000 1.205 161 P CA 0.382 63.405 63.100 -0.128 0.000 0.765 161 P CB 0.108 31.779 31.700 -0.049 0.000 0.828 162 Y N 0.735 121.042 120.300 0.011 0.000 4.236 162 Y HA -0.329 4.224 4.550 0.005 0.000 0.220 162 Y C 1.261 177.180 175.900 0.031 0.000 1.115 162 Y CA 0.994 59.106 58.100 0.021 0.000 1.811 162 Y CB -2.894 35.578 38.460 0.020 0.000 1.581 162 Y HN 0.476 nan 8.280 nan 0.000 0.643 163 N N -0.585 118.185 118.700 0.117 0.000 2.725 163 N HA -0.229 4.515 4.740 0.008 0.000 0.249 163 N C 0.326 175.911 175.510 0.125 0.000 1.103 163 N CA 1.304 54.425 53.050 0.118 0.000 0.707 163 N CB -1.162 37.419 38.487 0.155 0.000 1.043 163 N HN 0.700 nan 8.380 nan 0.000 0.553 164 L N -1.434 119.862 121.223 0.122 0.000 2.395 164 L HA 0.281 4.625 4.340 0.008 0.000 0.218 164 L C 1.579 178.495 176.870 0.078 0.000 1.130 164 L CA 0.708 55.607 54.840 0.099 0.000 0.826 164 L CB -0.409 41.712 42.059 0.103 0.000 0.941 164 L HN 0.518 nan 8.230 nan 0.000 0.451 165 G N -0.390 108.455 108.800 0.076 0.000 2.408 165 G HA2 -0.169 3.796 3.960 0.008 0.000 0.682 165 G HA3 -0.169 3.796 3.960 0.008 0.000 0.682 165 G C -0.990 173.937 174.900 0.046 0.000 1.303 165 G CA -0.829 44.309 45.100 0.063 0.000 0.966 165 G HN -0.016 nan 8.290 nan 0.000 0.560 166 Q N 0.164 119.987 119.800 0.039 0.000 2.262 166 Q HA 0.456 4.801 4.340 0.008 0.000 0.272 166 Q C -0.165 175.851 176.000 0.027 0.000 1.076 166 Q CA 0.570 56.389 55.803 0.026 0.000 0.905 166 Q CB 0.181 28.934 28.738 0.025 0.000 1.182 166 Q HN 0.530 nan 8.270 nan 0.000 0.390 167 T N 5.054 119.621 114.554 0.023 0.000 2.823 167 T HA 0.481 4.836 4.350 0.008 0.000 0.279 167 T C -0.411 174.300 174.700 0.017 0.000 0.998 167 T CA -0.603 61.513 62.100 0.026 0.000 0.994 167 T CB 0.710 69.599 68.868 0.036 0.000 0.960 167 T HN 0.417 nan 8.240 nan 0.000 0.448 168 I N 4.329 124.912 120.570 0.021 0.000 2.355 168 I HA 0.352 4.527 4.170 0.008 0.000 0.288 168 I C 0.737 176.863 176.117 0.016 0.000 0.999 168 I CA -0.713 60.596 61.300 0.016 0.000 1.163 168 I CB 0.853 38.868 38.000 0.025 0.000 1.316 168 I HN 0.695 nan 8.210 nan 0.000 0.454 169 T N 3.083 117.637 114.554 0.001 0.000 2.885 169 T HA 0.520 4.874 4.350 0.008 0.000 0.285 169 T C -0.415 174.269 174.700 -0.027 0.000 1.019 169 T CA -0.814 61.284 62.100 -0.003 0.000 1.010 169 T CB 2.912 71.778 68.868 -0.004 0.000 1.022 169 T HN 0.534 nan 8.240 nan 0.000 0.466 170 Q N 1.015 120.799 119.800 -0.026 0.000 2.316 170 Q HA 0.651 4.996 4.340 0.008 0.000 0.264 170 Q C -0.571 175.390 176.000 -0.064 0.000 0.987 170 Q CA -0.544 55.215 55.803 -0.072 0.000 0.852 170 Q CB 1.644 30.352 28.738 -0.051 0.000 1.287 170 Q HN 1.127 nan 8.270 nan 0.000 0.448 171 G N 2.656 111.400 108.800 -0.094 0.000 2.815 171 G HA2 0.646 4.610 3.960 0.008 0.000 0.305 171 G HA3 0.646 4.610 3.960 0.008 0.000 0.305 171 G C -1.012 173.841 174.900 -0.080 0.000 1.277 171 G CA -0.486 44.572 45.100 -0.071 0.000 0.795 171 G HN 0.705 nan 8.290 nan 0.000 0.528 172 I N -2.408 118.127 120.570 -0.057 0.000 3.206 172 I HA 0.653 4.827 4.170 0.008 0.000 0.313 172 I C -0.664 175.433 176.117 -0.033 0.000 1.103 172 I CA -1.510 59.764 61.300 -0.043 0.000 0.985 172 I CB 2.290 40.275 38.000 -0.024 0.000 1.240 172 I HN 0.328 nan 8.210 nan 0.000 0.464 173 I N 2.353 122.916 120.570 -0.012 0.000 2.347 173 I HA 0.111 4.285 4.170 0.008 0.000 0.294 173 I C 0.822 176.942 176.117 0.005 0.000 1.090 173 I CA 0.197 61.499 61.300 0.004 0.000 1.314 173 I CB 1.136 39.154 38.000 0.030 0.000 1.423 173 I HN 0.662 nan 8.210 nan 0.000 0.503 174 S N 4.756 120.449 115.700 -0.012 0.000 2.446 174 S HA 0.259 4.733 4.470 0.008 0.000 0.225 174 S C 0.643 175.249 174.600 0.010 0.000 1.016 174 S CA 0.431 58.621 58.200 -0.017 0.000 0.943 174 S CB 0.192 63.358 63.200 -0.056 0.000 0.786 174 S HN 0.826 nan 8.310 nan 0.000 0.508 175 A N 0.526 123.366 122.820 0.034 0.000 2.544 175 A HA 0.605 4.930 4.320 0.008 0.000 0.291 175 A C -0.598 177.040 177.584 0.090 0.000 1.055 175 A CA -0.610 51.465 52.037 0.062 0.000 0.651 175 A CB 0.513 19.557 19.000 0.072 0.000 1.296 175 A HN 0.210 nan 8.150 nan 0.000 0.431 176 T N -2.351 112.257 114.554 0.089 0.000 2.916 176 T HA 0.680 5.035 4.350 0.008 0.000 0.292 176 T C 0.848 175.602 174.700 0.089 0.000 1.064 176 T CA 0.241 62.396 62.100 0.092 0.000 1.011 176 T CB 1.293 70.197 68.868 0.061 0.000 1.152 176 T HN 2.671 nan 8.240 nan 0.000 0.510 177 G N 1.451 110.299 108.800 0.080 0.000 2.249 177 G HA2 -0.209 3.756 3.960 0.008 0.000 0.273 177 G HA3 -0.209 3.756 3.960 0.008 0.000 0.273 177 G C 0.124 175.073 174.900 0.080 0.000 1.036 177 G CA -0.231 44.900 45.100 0.053 0.000 0.824 177 G HN 0.791 nan 8.290 nan 0.000 0.504 178 R N 0.041 120.635 120.500 0.157 0.000 2.390 178 R HA 0.371 4.716 4.340 0.008 0.000 0.291 178 R C 2.080 178.465 176.300 0.141 0.000 1.070 178 R CA -0.236 55.969 56.100 0.175 0.000 1.014 178 R CB 0.576 31.059 30.300 0.305 0.000 1.007 178 R HN 0.573 nan 8.270 nan 0.000 0.466 179 I N -0.785 119.825 120.570 0.066 0.000 2.546 179 I HA 0.060 4.234 4.170 0.008 0.000 0.255 179 I C 0.865 177.011 176.117 0.048 0.000 1.163 179 I CA 1.223 62.542 61.300 0.032 0.000 1.457 179 I CB -0.036 37.969 38.000 0.009 0.000 1.092 179 I HN 0.718 nan 8.210 nan 0.000 0.434 180 G N 1.203 109.913 108.800 -0.149 0.000 2.416 180 G HA2 -0.201 3.763 3.960 0.008 0.000 0.203 180 G HA3 -0.201 3.763 3.960 0.008 0.000 0.203 180 G C 0.048 174.745 174.900 -0.338 0.000 1.227 180 G CA -0.119 44.638 45.100 -0.572 0.000 1.041 180 G HN 0.222 nan 8.290 nan 0.000 0.546 181 L N 0.295 121.359 121.223 -0.265 0.000 2.131 181 L HA 0.142 4.486 4.340 0.008 0.000 0.206 181 L C 1.286 178.118 176.870 -0.064 0.000 1.087 181 L CA 1.135 55.911 54.840 -0.107 0.000 0.767 181 L CB -0.405 41.552 42.059 -0.171 0.000 0.917 181 L HN 0.517 nan 8.230 nan 0.000 0.441 182 N N 0.790 119.454 118.700 -0.060 0.000 2.422 182 N HA 0.146 4.890 4.740 0.008 0.000 0.266 182 N C -1.706 173.796 175.510 -0.014 0.000 1.007 182 N CA -2.122 50.909 53.050 -0.031 0.000 0.941 182 N CB 1.534 40.004 38.487 -0.028 0.000 1.115 182 N HN -0.173 nan 8.380 nan 0.000 0.492 183 P HA -0.056 nan 4.420 nan 0.000 0.214 183 P C 0.012 177.312 177.300 -0.001 0.000 1.162 183 P CA 0.901 64.002 63.100 0.003 0.000 0.874 183 P CB -0.302 31.404 31.700 0.009 0.000 0.784 184 T N 0.089 114.643 114.554 0.000 0.000 2.906 184 T HA 0.312 4.666 4.350 0.008 0.000 0.320 184 T C 1.180 175.879 174.700 -0.002 0.000 1.088 184 T CA 1.023 63.125 62.100 0.003 0.000 1.120 184 T CB -0.526 68.347 68.868 0.009 0.000 1.000 184 T HN 0.465 nan 8.240 nan 0.000 0.550 185 G N 0.601 109.402 108.800 0.001 0.000 2.356 185 G HA2 -0.143 3.821 3.960 0.008 0.000 0.296 185 G HA3 -0.143 3.821 3.960 0.008 0.000 0.296 185 G C 0.308 175.186 174.900 -0.038 0.000 1.022 185 G CA 0.298 45.391 45.100 -0.011 0.000 0.961 185 G HN 1.151 nan 8.290 nan 0.000 0.510 186 R N -0.546 119.933 120.500 -0.036 0.000 2.640 186 R HA 0.528 4.873 4.340 0.008 0.000 0.270 186 R C 0.409 176.647 176.300 -0.103 0.000 1.024 186 R CA 0.625 56.694 56.100 -0.052 0.000 1.085 186 R CB 0.244 30.525 30.300 -0.033 0.000 0.963 186 R HN 0.597 nan 8.270 nan 0.000 0.426 187 Q N 1.233 120.930 119.800 -0.172 0.000 2.394 187 Q HA 0.325 4.670 4.340 0.008 0.000 0.273 187 Q C -1.057 174.734 176.000 -0.349 0.000 1.089 187 Q CA -1.440 54.187 55.803 -0.292 0.000 0.812 187 Q CB 1.888 30.366 28.738 -0.435 0.000 1.353 187 Q HN 0.766 nan 8.270 nan 0.000 0.438 188 N N 0.964 119.492 118.700 -0.287 0.000 2.483 188 N HA 0.227 4.971 4.740 0.008 0.000 0.264 188 N C -1.245 174.101 175.510 -0.273 0.000 1.197 188 N CA 0.605 53.539 53.050 -0.193 0.000 0.927 188 N CB 0.133 38.544 38.487 -0.127 0.000 1.065 188 N HN 0.252 nan 8.380 nan 0.000 0.461 189 F N 1.594 121.553 119.950 0.013 0.000 2.547 189 F HA 0.418 4.951 4.527 0.010 0.000 0.316 189 F C -0.020 175.861 175.800 0.136 0.000 1.121 189 F CA -0.787 57.262 58.000 0.081 0.000 0.911 189 F CB 1.071 40.120 39.000 0.081 0.000 1.179 189 F HN 0.124 nan 8.300 nan 0.000 0.443 190 L N 3.354 124.803 121.223 0.376 0.000 2.380 190 L HA 0.308 4.653 4.340 0.008 0.000 0.273 190 L C 0.002 177.027 176.870 0.257 0.000 1.138 190 L CA -0.240 54.747 54.840 0.245 0.000 0.832 190 L CB 1.029 43.188 42.059 0.167 0.000 1.124 190 L HN 0.609 nan 8.230 nan 0.000 0.454 191 Q N 2.264 122.156 119.800 0.153 0.000 2.293 191 Q HA 0.435 4.779 4.340 0.008 0.000 0.261 191 Q C -0.900 175.045 176.000 -0.093 0.000 0.960 191 Q CA -0.383 55.399 55.803 -0.034 0.000 0.882 191 Q CB 2.030 30.758 28.738 -0.016 0.000 1.275 191 Q HN 0.625 nan 8.270 nan 0.000 0.445 192 T N 1.305 115.748 114.554 -0.184 0.000 2.909 192 T HA 0.230 4.585 4.350 0.008 0.000 0.299 192 T C -0.568 174.038 174.700 -0.156 0.000 1.073 192 T CA -0.587 61.438 62.100 -0.126 0.000 0.999 192 T CB 1.072 69.891 68.868 -0.080 0.000 1.098 192 T HN 0.776 nan 8.240 nan 0.000 0.477 193 D N 2.007 122.341 120.400 -0.111 0.000 2.340 193 D HA 0.264 4.909 4.640 0.008 0.000 0.217 193 D C 0.794 177.049 176.300 -0.075 0.000 1.081 193 D CA -0.293 53.647 54.000 -0.100 0.000 0.842 193 D CB -0.230 40.522 40.800 -0.080 0.000 0.934 193 D HN 0.617 nan 8.370 nan 0.000 0.511 194 A N 0.509 123.285 122.820 -0.073 0.000 2.524 194 A HA 0.285 4.609 4.320 0.008 0.000 0.250 194 A C 0.637 178.189 177.584 -0.052 0.000 1.078 194 A CA -0.266 51.736 52.037 -0.058 0.000 0.761 194 A CB 0.002 18.966 19.000 -0.060 0.000 1.012 194 A HN 0.150 nan 8.150 nan 0.000 0.500 195 S N 2.031 117.712 115.700 -0.033 0.000 2.596 195 S HA 0.180 4.655 4.470 0.008 0.000 0.298 195 S C 0.099 174.686 174.600 -0.022 0.000 1.255 195 S CA 0.296 58.484 58.200 -0.021 0.000 1.083 195 S CB -0.335 62.867 63.200 0.003 0.000 0.837 195 S HN 0.456 nan 8.310 nan 0.000 0.499 196 I N 4.828 125.380 120.570 -0.031 0.000 2.433 196 I HA 0.460 4.635 4.170 0.008 0.000 0.292 196 I C 0.250 176.345 176.117 -0.037 0.000 1.001 196 I CA -0.656 60.621 61.300 -0.038 0.000 1.119 196 I CB 1.568 39.537 38.000 -0.051 0.000 1.289 196 I HN 0.530 nan 8.210 nan 0.000 0.438 197 N N 6.220 124.876 118.700 -0.073 0.000 2.629 197 N HA 0.515 5.260 4.740 0.008 0.000 0.279 197 N C -2.735 172.618 175.510 -0.261 0.000 1.344 197 N CA -1.493 51.467 53.050 -0.150 0.000 0.789 197 N CB 1.819 40.209 38.487 -0.162 0.000 1.508 197 N HN 0.134 nan 8.380 nan 0.000 0.516 198 P HA 0.081 nan 4.420 nan 0.000 0.261 198 P C 0.711 177.781 177.300 -0.383 0.000 1.183 198 P CA 1.012 63.914 63.100 -0.331 0.000 0.761 198 P CB 0.163 31.662 31.700 -0.335 0.000 0.785 199 G N 2.272 110.949 108.800 -0.204 0.000 2.307 199 G HA2 -0.207 3.757 3.960 0.008 0.000 0.210 199 G HA3 -0.207 3.757 3.960 0.008 0.000 0.210 199 G C 0.474 175.296 174.900 -0.129 0.000 1.005 199 G CA -0.309 44.689 45.100 -0.171 0.000 0.634 199 G HN 0.544 nan 8.290 nan 0.000 0.496 203 G N 0.258 109.047 108.800 -0.020 0.000 2.588 203 G HA2 0.669 4.634 3.960 0.008 0.000 0.278 203 G HA3 0.669 4.634 3.960 0.008 0.000 0.278 203 G C 0.160 175.062 174.900 0.003 0.000 1.307 203 G CA 0.402 45.493 45.100 -0.016 0.000 1.016 203 G HN 1.053 nan 8.290 nan 0.000 0.503 204 A N -1.150 121.670 122.820 -0.001 0.000 2.312 204 A HA 0.666 4.991 4.320 0.008 0.000 0.328 204 A C -0.964 176.621 177.584 0.002 0.000 1.158 204 A CA -0.471 51.569 52.037 0.006 0.000 0.821 204 A CB 1.537 20.535 19.000 -0.004 0.000 1.170 204 A HN 0.714 nan 8.150 nan 0.000 0.490 205 L N 2.921 124.151 121.223 0.012 0.000 2.313 205 L HA 0.714 5.059 4.340 0.008 0.000 0.283 205 L C -0.263 176.598 176.870 -0.015 0.000 1.013 205 L CA -0.258 54.583 54.840 0.001 0.000 0.816 205 L CB 1.688 43.760 42.059 0.023 0.000 1.236 205 L HN 0.836 nan 8.230 nan 0.000 0.419 206 V N 1.976 121.866 119.914 -0.040 0.000 3.102 206 V HA 0.759 4.884 4.120 0.008 0.000 0.312 206 V C -0.503 175.547 176.094 -0.072 0.000 1.135 206 V CA -0.847 61.417 62.300 -0.059 0.000 1.022 206 V CB 1.827 33.615 31.823 -0.058 0.000 1.056 206 V HN 0.902 nan 8.190 nan 0.000 0.436 207 N N 1.015 119.671 118.700 -0.074 0.000 2.418 207 N HA 0.287 5.032 4.740 0.008 0.000 0.283 207 N C 1.172 176.642 175.510 -0.067 0.000 1.267 207 N CA 0.008 53.015 53.050 -0.072 0.000 0.975 207 N CB 0.331 38.789 38.487 -0.048 0.000 1.167 207 N HN 0.968 nan 8.380 nan 0.000 0.581 208 S N -1.254 114.418 115.700 -0.046 0.000 2.474 208 S HA -0.033 4.442 4.470 0.008 0.000 0.235 208 S C 1.443 176.073 174.600 0.050 0.000 0.997 208 S CA 0.423 58.639 58.200 0.028 0.000 0.949 208 S CB -0.760 62.516 63.200 0.127 0.000 0.766 208 S HN 0.522 nan 8.310 nan 0.000 0.517 209 L N 0.507 121.738 121.223 0.013 0.000 2.558 209 L HA 0.359 4.704 4.340 0.008 0.000 0.225 209 L C 2.023 178.886 176.870 -0.012 0.000 1.128 209 L CA 0.396 55.240 54.840 0.006 0.000 0.868 209 L CB -0.653 41.402 42.059 -0.006 0.000 1.006 209 L HN 0.571 nan 8.230 nan 0.000 0.454 210 G N 0.057 108.842 108.800 -0.024 0.000 2.194 210 G HA2 -0.240 3.724 3.960 0.008 0.000 0.236 210 G HA3 -0.240 3.724 3.960 0.008 0.000 0.236 210 G C 0.120 174.980 174.900 -0.067 0.000 0.987 210 G CA -0.285 44.794 45.100 -0.034 0.000 0.635 210 G HN 0.448 nan 8.290 nan 0.000 0.520 211 E N 0.268 120.412 120.200 -0.092 0.000 2.414 211 E HA 0.374 4.729 4.350 0.008 0.000 0.263 211 E C 0.409 176.892 176.600 -0.196 0.000 1.000 211 E CA -0.563 55.741 56.400 -0.160 0.000 0.914 211 E CB 1.226 30.814 29.700 -0.188 0.000 0.948 211 E HN 0.313 nan 8.360 nan 0.000 0.444 212 L N 3.775 124.844 121.223 -0.256 0.000 2.477 212 L HA -0.052 4.292 4.340 0.008 0.000 0.272 212 L C 0.508 177.195 176.870 -0.306 0.000 1.157 212 L CA 0.569 55.275 54.840 -0.222 0.000 0.889 212 L CB 0.421 42.375 42.059 -0.174 0.000 1.158 212 L HN 0.691 nan 8.230 nan 0.000 0.473 213 M N 3.526 123.085 119.600 -0.069 0.000 2.615 213 M HA 0.427 4.912 4.480 0.008 0.000 0.262 213 M C 0.789 177.248 176.300 0.264 0.000 1.198 213 M CA 0.697 56.059 55.300 0.104 0.000 1.165 213 M CB -0.379 32.256 32.600 0.059 0.000 1.310 213 M HN 0.732 nan 8.290 nan 0.000 0.494 214 G N -0.067 108.832 108.800 0.166 0.000 2.430 214 G HA2 0.462 4.426 3.960 0.008 0.000 0.300 214 G HA3 0.462 4.426 3.960 0.008 0.000 0.300 214 G C -1.699 173.272 174.900 0.118 0.000 1.330 214 G CA -0.693 44.510 45.100 0.171 0.000 0.813 214 G HN -0.018 nan 8.290 nan 0.000 0.487 215 I N 2.126 122.771 120.570 0.124 0.000 2.390 215 I HA 0.274 4.449 4.170 0.008 0.000 0.283 215 I C -0.519 175.670 176.117 0.119 0.000 1.016 215 I CA -1.218 60.141 61.300 0.098 0.000 1.151 215 I CB 0.921 38.973 38.000 0.087 0.000 1.293 215 I HN 0.309 nan 8.210 nan 0.000 0.458 216 N N 4.807 123.556 118.700 0.081 0.000 2.411 216 N HA 0.079 4.824 4.740 0.008 0.000 0.261 216 N C 0.808 176.378 175.510 0.101 0.000 1.248 216 N CA 0.391 53.487 53.050 0.076 0.000 0.885 216 N CB 1.213 39.718 38.487 0.028 0.000 1.062 216 N HN 0.555 nan 8.380 nan 0.000 0.471 217 T N 0.683 115.316 114.554 0.133 0.000 3.176 217 T HA 0.179 4.533 4.350 0.008 0.000 0.259 217 T C 0.032 174.810 174.700 0.130 0.000 0.978 217 T CA 0.136 62.349 62.100 0.189 0.000 1.050 217 T CB 0.342 69.391 68.868 0.302 0.000 1.136 217 T HN 0.320 nan 8.240 nan 0.000 0.465 218 L N 1.769 123.019 121.223 0.044 0.000 2.393 218 L HA 0.759 5.103 4.340 0.008 0.000 0.260 218 L C -1.262 175.645 176.870 0.062 0.000 1.002 218 L CA -0.479 54.370 54.840 0.016 0.000 0.818 218 L CB 2.224 44.244 42.059 -0.066 0.000 1.369 218 L HN 0.236 nan 8.230 nan 0.000 0.412 219 S N 2.041 117.773 115.700 0.054 0.000 2.568 219 S HA 0.628 5.102 4.470 0.008 0.000 0.293 219 S C -0.754 173.932 174.600 0.143 0.000 1.089 219 S CA -0.601 57.632 58.200 0.056 0.000 0.945 219 S CB 1.288 64.489 63.200 0.002 0.000 1.077 219 S HN 0.534 nan 8.310 nan 0.000 0.485 220 F N 1.711 121.676 119.950 0.025 0.000 2.420 220 F HA 0.444 4.974 4.527 0.005 0.000 0.352 220 F C 0.066 175.880 175.800 0.023 0.000 1.108 220 F CA -0.183 57.865 58.000 0.079 0.000 1.162 220 F CB 0.899 39.957 39.000 0.096 0.000 1.118 220 F HN 0.675 nan 8.300 nan 0.000 0.510 221 D N 3.251 123.524 120.400 -0.211 0.000 2.520 221 D HA 0.024 4.668 4.640 0.008 0.000 0.223 221 D C -0.073 176.135 176.300 -0.155 0.000 1.186 221 D CA -0.041 53.911 54.000 -0.079 0.000 0.821 221 D CB 0.229 40.985 40.800 -0.072 0.000 1.072 221 D HN 0.239 nan 8.370 nan 0.000 0.518 222 K N 1.586 121.672 120.400 -0.522 0.000 2.473 222 K HA -0.051 4.273 4.320 0.008 0.000 0.277 222 K C 1.287 177.906 176.600 0.031 0.000 1.052 222 K CA 0.137 56.250 56.287 -0.290 0.000 1.114 222 K CB 0.513 32.754 32.500 -0.433 0.000 0.869 222 K HN -0.179 nan 8.250 nan 0.000 0.481 223 S N 4.597 120.301 115.700 0.006 0.000 2.389 223 S HA -0.296 4.178 4.470 0.008 0.000 0.229 223 S C 0.472 175.118 174.600 0.077 0.000 1.048 223 S CA 2.013 60.237 58.200 0.040 0.000 1.117 223 S CB -0.426 62.784 63.200 0.017 0.000 1.020 223 S HN 0.979 nan 8.310 nan 0.000 0.430 224 N N 1.259 120.005 118.700 0.077 0.000 2.688 224 N HA -0.245 4.499 4.740 0.008 0.000 0.258 224 N C -0.109 175.436 175.510 0.059 0.000 1.016 224 N CA 1.528 54.629 53.050 0.084 0.000 0.747 224 N CB -1.571 36.996 38.487 0.132 0.000 0.895 224 N HN 0.725 nan 8.380 nan 0.000 0.543 225 D N -1.698 118.727 120.400 0.042 0.000 2.926 225 D HA -0.124 4.520 4.640 0.008 0.000 0.199 225 D C 0.832 177.149 176.300 0.029 0.000 0.996 225 D CA 2.562 56.581 54.000 0.031 0.000 1.001 225 D CB -1.349 39.468 40.800 0.029 0.000 1.060 225 D HN 1.171 nan 8.370 nan 0.000 0.444 226 G N -0.342 108.478 108.800 0.033 0.000 2.175 226 G HA2 -0.288 3.677 3.960 0.008 0.000 0.244 226 G HA3 -0.288 3.677 3.960 0.008 0.000 0.244 226 G C 0.066 174.986 174.900 0.032 0.000 0.982 226 G CA 0.885 46.002 45.100 0.028 0.000 0.641 226 G HN 0.832 nan 8.290 nan 0.000 0.527 227 E N 1.174 121.397 120.200 0.039 0.000 2.376 227 E HA 0.505 4.859 4.350 0.008 0.000 0.254 227 E C -0.499 176.132 176.600 0.052 0.000 1.213 227 E CA 0.284 56.707 56.400 0.038 0.000 0.945 227 E CB 0.343 30.063 29.700 0.033 0.000 1.057 227 E HN 0.137 nan 8.360 nan 0.000 0.479 228 T N 3.080 117.662 114.554 0.047 0.000 2.743 228 T HA 0.370 4.725 4.350 0.008 0.000 0.292 228 T C -2.295 172.443 174.700 0.064 0.000 0.972 228 T CA -1.160 60.975 62.100 0.058 0.000 0.967 228 T CB 0.960 69.853 68.868 0.043 0.000 0.926 228 T HN 0.338 nan 8.240 nan 0.000 0.459 229 P HA 0.215 nan 4.420 nan 0.000 0.268 229 P C -0.335 176.990 177.300 0.040 0.000 1.204 229 P CA -0.216 62.940 63.100 0.092 0.000 0.768 229 P CB 0.626 32.484 31.700 0.264 0.000 0.842 230 E N 1.506 121.699 120.200 -0.011 0.000 2.187 230 E HA 0.447 4.802 4.350 0.008 0.000 0.268 230 E C 0.300 176.867 176.600 -0.056 0.000 0.896 230 E CA -0.744 55.643 56.400 -0.021 0.000 0.766 230 E CB 0.637 30.327 29.700 -0.017 0.000 1.142 230 E HN 0.662 nan 8.360 nan 0.000 0.408 231 G N 4.602 113.369 108.800 -0.056 0.000 2.273 231 G HA2 -0.236 3.729 3.960 0.008 0.000 0.280 231 G HA3 -0.236 3.729 3.960 0.008 0.000 0.280 231 G C -0.112 174.704 174.900 -0.141 0.000 1.047 231 G CA 0.490 45.540 45.100 -0.083 0.000 0.869 231 G HN 0.504 nan 8.290 nan 0.000 0.502 232 I N 0.679 121.149 120.570 -0.166 0.000 2.466 232 I HA 0.593 4.768 4.170 0.008 0.000 0.279 232 I C 0.614 176.495 176.117 -0.392 0.000 1.033 232 I CA -0.323 60.797 61.300 -0.298 0.000 1.123 232 I CB 1.585 39.406 38.000 -0.298 0.000 1.237 232 I HN 0.250 nan 8.210 nan 0.000 0.460 233 G N 4.866 113.339 108.800 -0.545 0.000 2.612 233 G HA2 0.780 4.745 3.960 0.008 0.000 0.298 233 G HA3 0.780 4.745 3.960 0.008 0.000 0.298 233 G C -1.493 172.973 174.900 -0.723 0.000 1.336 233 G CA -0.389 44.393 45.100 -0.530 0.000 0.953 233 G HN 0.210 nan 8.290 nan 0.000 0.482 234 F N 0.226 120.055 119.950 -0.200 0.000 2.522 234 F HA 0.796 5.326 4.527 0.005 0.000 0.324 234 F C 0.515 176.224 175.800 -0.151 0.000 1.077 234 F CA -0.800 57.010 58.000 -0.317 0.000 0.944 234 F CB 2.747 41.175 39.000 -0.954 0.000 1.175 234 F HN 0.665 nan 8.300 nan 0.000 0.468 235 A N 2.729 125.717 122.820 0.280 0.000 2.393 235 A HA 0.720 5.045 4.320 0.008 0.000 0.306 235 A C -0.964 176.926 177.584 0.509 0.000 1.050 235 A CA -0.723 51.510 52.037 0.326 0.000 0.724 235 A CB 0.898 20.006 19.000 0.182 0.000 1.248 235 A HN 0.593 nan 8.150 nan 0.000 0.424 236 I N 2.777 123.585 120.570 0.398 0.000 2.668 236 I HA 0.126 4.301 4.170 0.008 0.000 0.285 236 I C -2.092 174.093 176.117 0.114 0.000 1.168 236 I CA -1.477 59.923 61.300 0.167 0.000 1.424 236 I CB 0.120 38.168 38.000 0.081 0.000 1.377 236 I HN 0.329 nan 8.210 nan 0.000 0.560 237 P HA -0.016 nan 4.420 nan 0.000 0.267 237 P C 0.759 178.046 177.300 -0.021 0.000 1.200 237 P CA -0.073 63.031 63.100 0.006 0.000 0.772 237 P CB 0.300 31.938 31.700 -0.104 0.000 0.855 238 F N 1.516 121.465 119.950 -0.003 0.000 2.186 238 F HA -0.188 4.343 4.527 0.007 0.000 0.299 238 F C 1.743 177.530 175.800 -0.021 0.000 1.090 238 F CA 1.183 59.177 58.000 -0.010 0.000 1.307 238 F CB -1.542 37.451 39.000 -0.011 0.000 1.019 238 F HN 0.164 nan 8.300 nan 0.000 0.489 239 Q N 0.959 120.211 119.800 -0.913 0.000 2.061 239 Q HA -0.154 4.191 4.340 0.008 0.000 0.204 239 Q C 2.188 178.041 176.000 -0.245 0.000 0.984 239 Q CA 2.027 57.484 55.803 -0.577 0.000 0.846 239 Q CB -0.765 27.593 28.738 -0.633 0.000 0.902 239 Q HN 0.536 nan 8.270 nan 0.000 0.421 240 L N 0.422 121.514 121.223 -0.218 0.000 2.056 240 L HA -0.070 4.274 4.340 0.008 0.000 0.207 240 L C 2.051 178.868 176.870 -0.088 0.000 1.078 240 L CA 2.078 56.834 54.840 -0.141 0.000 0.749 240 L CB -1.137 40.834 42.059 -0.147 0.000 0.901 240 L HN 0.189 nan 8.230 nan 0.000 0.433 241 A N -1.347 121.442 122.820 -0.052 0.000 1.873 241 A HA -0.274 4.051 4.320 0.008 0.000 0.218 241 A C 2.298 179.877 177.584 -0.009 0.000 1.193 241 A CA 2.655 54.687 52.037 -0.008 0.000 0.629 241 A CB -1.386 17.642 19.000 0.046 0.000 0.826 241 A HN 0.510 nan 8.150 nan 0.000 0.447 242 T N 0.091 114.649 114.554 0.007 0.000 2.607 242 T HA -0.177 4.178 4.350 0.008 0.000 0.267 242 T C 1.932 176.612 174.700 -0.032 0.000 1.049 242 T CA 1.805 63.908 62.100 0.006 0.000 1.162 242 T CB -0.292 68.600 68.868 0.039 0.000 0.863 242 T HN 0.554 nan 8.240 nan 0.000 0.424 243 K N 0.561 120.931 120.400 -0.049 0.000 2.074 243 K HA -0.081 4.243 4.320 0.008 0.000 0.209 243 K C 2.201 178.765 176.600 -0.061 0.000 1.048 243 K CA 1.133 57.385 56.287 -0.058 0.000 0.926 243 K CB -0.342 32.116 32.500 -0.069 0.000 0.713 243 K HN 0.296 nan 8.250 nan 0.000 0.444 244 I N 1.380 121.913 120.570 -0.061 0.000 2.315 244 I HA -0.212 3.963 4.170 0.008 0.000 0.248 244 I C 2.492 178.573 176.117 -0.060 0.000 1.117 244 I CA 1.130 62.394 61.300 -0.060 0.000 1.404 244 I CB -0.774 37.191 38.000 -0.059 0.000 1.071 244 I HN 0.295 nan 8.210 nan 0.000 0.419 245 M N 0.704 120.270 119.600 -0.057 0.000 2.086 245 M HA -0.244 4.240 4.480 0.008 0.000 0.261 245 M C 1.633 177.862 176.300 -0.117 0.000 1.067 245 M CA 1.977 57.232 55.300 -0.074 0.000 1.116 245 M CB -0.277 32.288 32.600 -0.058 0.000 1.348 245 M HN 0.079 nan 8.290 nan 0.000 0.407 246 D N 0.696 121.034 120.400 -0.104 0.000 2.178 246 D HA -0.140 4.504 4.640 0.008 0.000 0.201 246 D C 1.815 178.053 176.300 -0.103 0.000 0.980 246 D CA 1.244 55.175 54.000 -0.116 0.000 0.842 246 D CB -0.168 40.583 40.800 -0.081 0.000 0.948 246 D HN 0.482 nan 8.370 nan 0.000 0.472 247 K N -0.192 120.160 120.400 -0.081 0.000 2.243 247 K HA 0.099 4.424 4.320 0.008 0.000 0.201 247 K C 2.096 178.658 176.600 -0.064 0.000 1.051 247 K CA 0.224 56.472 56.287 -0.065 0.000 0.970 247 K CB 0.210 32.677 32.500 -0.055 0.000 0.755 247 K HN 0.148 nan 8.250 nan 0.000 0.465 248 L N 0.695 121.874 121.223 -0.072 0.000 2.240 248 L HA -0.024 4.321 4.340 0.008 0.000 0.211 248 L C 2.071 178.899 176.870 -0.070 0.000 1.106 248 L CA 0.653 55.459 54.840 -0.057 0.000 0.793 248 L CB -0.136 41.896 42.059 -0.045 0.000 0.927 248 L HN 0.128 nan 8.230 nan 0.000 0.446 249 I N -0.638 119.850 120.570 -0.137 0.000 2.406 249 I HA -0.198 3.977 4.170 0.008 0.000 0.249 249 I C 2.750 178.805 176.117 -0.104 0.000 1.122 249 I CA 0.797 61.983 61.300 -0.190 0.000 1.431 249 I CB -0.228 37.505 38.000 -0.445 0.000 1.087 249 I HN 0.222 nan 8.210 nan 0.000 0.424 250 R N 0.863 121.309 120.500 -0.090 0.000 2.062 250 R HA -0.071 4.273 4.340 0.008 0.000 0.229 250 R C -0.206 176.076 176.300 -0.031 0.000 1.128 250 R CA 1.241 57.309 56.100 -0.054 0.000 0.960 250 R CB 0.232 30.501 30.300 -0.051 0.000 0.855 250 R HN 0.241 nan 8.270 nan 0.000 0.432 251 D N -2.460 117.922 120.400 -0.030 0.000 2.490 251 D HA 0.198 4.842 4.640 0.008 0.000 0.232 251 D C 0.264 176.556 176.300 -0.013 0.000 1.053 251 D CA -0.360 53.630 54.000 -0.016 0.000 0.914 251 D CB 1.405 42.197 40.800 -0.015 0.000 1.431 251 D HN 0.176 nan 8.370 nan 0.000 0.483 252 G N -0.032 108.766 108.800 -0.004 0.000 2.535 252 G HA2 -0.120 3.845 3.960 0.008 0.000 0.218 252 G HA3 -0.120 3.845 3.960 0.008 0.000 0.218 252 G C 0.642 175.540 174.900 -0.005 0.000 1.122 252 G CA 0.801 45.902 45.100 0.001 0.000 0.769 252 G HN 0.473 nan 8.290 nan 0.000 0.549 253 R N -2.199 118.295 120.500 -0.011 0.000 2.870 253 R HA 0.626 4.970 4.340 0.008 0.000 0.262 253 R C -1.915 174.370 176.300 -0.024 0.000 1.112 253 R CA -0.800 55.291 56.100 -0.015 0.000 0.976 253 R CB 0.977 31.271 30.300 -0.010 0.000 1.261 253 R HN -0.141 nan 8.270 nan 0.000 0.453 254 V N 1.875 121.770 119.914 -0.032 0.000 2.394 254 V HA 0.403 4.527 4.120 0.008 0.000 0.282 254 V C 0.053 176.129 176.094 -0.030 0.000 1.031 254 V CA -0.648 61.627 62.300 -0.041 0.000 0.881 254 V CB 1.339 33.125 31.823 -0.062 0.000 0.982 254 V HN 0.474 nan 8.190 nan 0.000 0.451 255 I N 6.224 126.783 120.570 -0.017 0.000 2.321 255 I HA 0.531 4.705 4.170 0.008 0.000 0.291 255 I C 0.273 176.400 176.117 0.016 0.000 0.998 255 I CA -0.295 61.009 61.300 0.007 0.000 1.227 255 I CB 0.895 38.901 38.000 0.009 0.000 1.368 255 I HN 0.539 nan 8.210 nan 0.000 0.466 256 R N 3.557 124.090 120.500 0.056 0.000 2.854 256 R HA 0.605 4.950 4.340 0.008 0.000 0.271 256 R C -0.157 176.238 176.300 0.159 0.000 0.994 256 R CA -0.960 55.191 56.100 0.085 0.000 0.945 256 R CB 1.996 32.331 30.300 0.058 0.000 1.194 256 R HN 0.710 nan 8.270 nan 0.000 0.476 257 G N 0.616 109.502 108.800 0.143 0.000 2.415 257 G HA2 0.284 4.249 3.960 0.008 0.000 0.269 257 G HA3 0.284 4.249 3.960 0.008 0.000 0.269 257 G C -1.536 173.508 174.900 0.241 0.000 1.209 257 G CA 0.044 45.234 45.100 0.151 0.000 0.835 257 G HN 0.527 nan 8.290 nan 0.000 0.534 258 Y N 3.075 123.400 120.300 0.041 0.000 2.361 258 Y HA 0.480 5.035 4.550 0.007 0.000 0.337 258 Y C 0.183 176.051 175.900 -0.054 0.000 0.965 258 Y CA -1.348 56.731 58.100 -0.034 0.000 1.091 258 Y CB 1.496 39.848 38.460 -0.180 0.000 1.182 258 Y HN 0.289 nan 8.280 nan 0.000 0.450 259 I N 4.111 124.312 120.570 -0.615 0.000 3.708 259 I HA 0.196 4.371 4.170 0.008 0.000 0.302 259 I C 1.184 176.802 176.117 -0.832 0.000 1.255 259 I CA 1.069 62.050 61.300 -0.533 0.000 1.362 259 I CB -0.338 37.503 38.000 -0.265 0.000 1.100 259 I HN 1.053 nan 8.210 nan 0.000 0.434 260 G N 3.850 111.780 108.800 -1.451 0.000 2.367 260 G HA2 -0.241 3.723 3.960 0.008 0.000 0.295 260 G HA3 -0.241 3.723 3.960 0.008 0.000 0.295 260 G C -0.151 174.546 174.900 -0.339 0.000 1.019 260 G CA 0.737 45.252 45.100 -0.974 0.000 1.224 260 G HN 0.467 nan 8.290 nan 0.000 0.510 261 I N -2.433 118.001 120.570 -0.226 0.000 2.994 261 I HA 0.998 5.172 4.170 0.008 0.000 0.306 261 I C 0.126 176.211 176.117 -0.054 0.000 1.195 261 I CA -1.150 60.083 61.300 -0.111 0.000 1.001 261 I CB 2.160 40.097 38.000 -0.105 0.000 1.244 261 I HN 0.621 nan 8.210 nan 0.000 0.437 262 G N 1.138 109.920 108.800 -0.029 0.000 2.617 262 G HA2 0.825 4.790 3.960 0.008 0.000 0.306 262 G HA3 0.825 4.790 3.960 0.008 0.000 0.306 262 G C -0.897 173.996 174.900 -0.011 0.000 1.360 262 G CA -0.571 44.524 45.100 -0.009 0.000 0.983 262 G HN 1.233 nan 8.290 nan 0.000 0.496 263 G N 0.229 109.025 108.800 -0.006 0.000 2.601 263 G HA2 0.583 4.548 3.960 0.008 0.000 0.291 263 G HA3 0.583 4.548 3.960 0.008 0.000 0.291 263 G C -1.546 173.352 174.900 -0.003 0.000 1.456 263 G CA -0.939 44.157 45.100 -0.007 0.000 0.804 263 G HN 0.664 nan 8.290 nan 0.000 0.499 264 R N 1.045 121.543 120.500 -0.003 0.000 2.343 264 R HA 0.431 4.775 4.340 0.008 0.000 0.320 264 R C 0.518 176.816 176.300 -0.003 0.000 0.956 264 R CA -0.323 55.776 56.100 -0.001 0.000 0.836 264 R CB 1.096 31.396 30.300 0.001 0.000 1.151 264 R HN 0.802 nan 8.270 nan 0.000 0.450 281 G N 0.260 109.056 108.800 -0.006 0.000 2.349 281 G HA2 0.513 4.478 3.960 0.008 0.000 0.294 281 G HA3 0.513 4.478 3.960 0.008 0.000 0.294 281 G C -1.892 173.004 174.900 -0.008 0.000 1.380 281 G CA -0.599 44.496 45.100 -0.007 0.000 0.811 281 G HN 0.432 nan 8.290 nan 0.000 0.519 282 I N 0.019 120.583 120.570 -0.010 0.000 2.493 282 I HA 0.609 4.784 4.170 0.008 0.000 0.298 282 I C 0.196 176.306 176.117 -0.012 0.000 0.998 282 I CA -1.117 60.177 61.300 -0.011 0.000 1.137 282 I CB 1.929 39.921 38.000 -0.013 0.000 1.310 282 I HN 0.403 nan 8.210 nan 0.000 0.445 283 V N 7.019 126.926 119.914 -0.011 0.000 2.472 283 V HA 0.591 4.715 4.120 0.008 0.000 0.290 283 V C -0.443 175.642 176.094 -0.015 0.000 1.037 283 V CA -0.663 61.630 62.300 -0.012 0.000 0.908 283 V CB 1.943 33.760 31.823 -0.009 0.000 0.985 283 V HN 0.548 nan 8.190 nan 0.000 0.454 284 V N 4.893 124.797 119.914 -0.017 0.000 2.348 284 V HA 0.559 4.683 4.120 0.008 0.000 0.270 284 V C 0.444 176.527 176.094 -0.017 0.000 1.037 284 V CA -0.002 62.285 62.300 -0.022 0.000 0.872 284 V CB 0.828 32.635 31.823 -0.028 0.000 1.002 284 V HN 0.928 nan 8.190 nan 0.000 0.464 285 N N 3.514 122.204 118.700 -0.015 0.000 2.571 285 N HA 0.040 4.785 4.740 0.008 0.000 0.195 285 N C 0.716 176.219 175.510 -0.011 0.000 1.040 285 N CA 0.518 53.561 53.050 -0.011 0.000 0.890 285 N CB 0.169 38.652 38.487 -0.006 0.000 1.233 285 N HN 0.860 nan 8.380 nan 0.000 0.435 286 E N 0.354 120.547 120.200 -0.013 0.000 2.413 286 E HA -0.007 4.348 4.350 0.008 0.000 0.263 286 E C 1.183 177.775 176.600 -0.015 0.000 1.015 286 E CA 0.126 56.520 56.400 -0.010 0.000 0.916 286 E CB 1.128 30.822 29.700 -0.009 0.000 0.947 286 E HN 0.034 nan 8.360 nan 0.000 0.440 287 V N 3.330 123.240 119.914 -0.007 0.000 2.332 287 V HA -0.251 3.874 4.120 0.008 0.000 0.248 287 V C 0.679 176.766 176.094 -0.012 0.000 1.055 287 V CA 2.562 64.858 62.300 -0.007 0.000 1.038 287 V CB -0.888 30.935 31.823 -0.001 0.000 0.651 287 V HN 1.156 nan 8.190 nan 0.000 0.450 288 S N -1.341 114.355 115.700 -0.007 0.000 3.641 288 S HA -0.115 4.360 4.470 0.008 0.000 0.346 288 S C -1.436 173.168 174.600 0.007 0.000 1.074 288 S CA 0.494 58.686 58.200 -0.012 0.000 1.026 288 S CB -3.093 60.068 63.200 -0.065 0.000 0.908 288 S HN 0.800 nan 8.310 nan 0.000 0.479 289 P HA 0.419 nan 4.420 nan 0.000 0.265 289 P C 0.604 177.920 177.300 0.026 0.000 1.193 289 P CA 0.869 63.977 63.100 0.014 0.000 0.765 289 P CB 0.257 31.963 31.700 0.011 0.000 0.823 290 D N 0.559 120.969 120.400 0.017 0.000 6.629 290 D HA -0.142 4.503 4.640 0.008 0.000 0.321 290 D C 1.113 177.435 176.300 0.036 0.000 2.556 290 D CA 1.555 55.569 54.000 0.022 0.000 1.570 290 D CB -1.504 39.309 40.800 0.023 0.000 1.139 290 D HN 0.747 nan 8.370 nan 0.000 1.246 291 G N -0.169 108.656 108.800 0.042 0.000 2.660 291 G HA2 -0.296 3.669 3.960 0.008 0.000 0.321 291 G HA3 -0.296 3.669 3.960 0.008 0.000 0.321 291 G C -1.440 173.475 174.900 0.025 0.000 1.246 291 G CA 1.695 46.831 45.100 0.060 0.000 1.000 291 G HN 0.611 nan 8.290 nan 0.000 0.550 292 P HA 0.152 nan 4.420 nan 0.000 0.217 292 P C 2.086 179.352 177.300 -0.057 0.000 1.151 292 P CA 2.987 66.056 63.100 -0.051 0.000 0.828 292 P CB -0.367 31.248 31.700 -0.141 0.000 0.788 293 A N 0.094 122.876 122.820 -0.062 0.000 1.930 293 A HA -0.003 4.322 4.320 0.008 0.000 0.217 293 A C 2.337 179.904 177.584 -0.029 0.000 1.175 293 A CA 2.018 54.024 52.037 -0.052 0.000 0.627 293 A CB -1.504 17.465 19.000 -0.051 0.000 0.815 293 A HN 0.209 nan 8.150 nan 0.000 0.443 294 A N 0.211 123.021 122.820 -0.016 0.000 1.874 294 A HA -0.104 4.221 4.320 0.008 0.000 0.214 294 A C 1.868 179.446 177.584 -0.010 0.000 1.189 294 A CA 1.468 53.499 52.037 -0.009 0.000 0.615 294 A CB -0.602 18.397 19.000 -0.002 0.000 0.830 294 A HN 0.488 nan 8.150 nan 0.000 0.443 295 N N 0.796 119.491 118.700 -0.009 0.000 2.137 295 N HA -0.162 4.583 4.740 0.008 0.000 0.190 295 N C 1.600 177.102 175.510 -0.014 0.000 1.017 295 N CA 1.817 54.862 53.050 -0.009 0.000 0.859 295 N CB -0.457 38.026 38.487 -0.007 0.000 1.002 295 N HN 0.505 nan 8.380 nan 0.000 0.428 296 A N -0.514 122.294 122.820 -0.020 0.000 2.147 296 A HA 0.411 4.735 4.320 0.008 0.000 0.211 296 A C 1.415 178.987 177.584 -0.020 0.000 1.160 296 A CA 0.749 52.773 52.037 -0.022 0.000 0.781 296 A CB -0.316 18.666 19.000 -0.031 0.000 0.842 296 A HN 0.296 nan 8.150 nan 0.000 0.475 297 G N -0.034 108.754 108.800 -0.019 0.000 2.273 297 G HA2 -0.238 3.727 3.960 0.008 0.000 0.280 297 G HA3 -0.238 3.727 3.960 0.008 0.000 0.280 297 G C 0.021 174.909 174.900 -0.020 0.000 1.047 297 G CA 0.350 45.440 45.100 -0.017 0.000 0.869 297 G HN 0.425 nan 8.290 nan 0.000 0.502 298 I N -0.179 120.376 120.570 -0.026 0.000 2.880 298 I HA 0.094 4.269 4.170 0.008 0.000 0.296 298 I C 1.072 177.175 176.117 -0.023 0.000 1.220 298 I CA 1.036 62.319 61.300 -0.028 0.000 1.435 298 I CB 0.535 38.511 38.000 -0.039 0.000 1.339 298 I HN 0.323 nan 8.210 nan 0.000 0.583 299 Q N 4.627 124.414 119.800 -0.021 0.000 2.347 299 Q HA 0.415 4.760 4.340 0.008 0.000 0.262 299 Q C -0.507 175.483 176.000 -0.018 0.000 0.980 299 Q CA -0.779 55.014 55.803 -0.017 0.000 0.867 299 Q CB 2.089 30.818 28.738 -0.014 0.000 1.242 299 Q HN 0.568 nan 8.270 nan 0.000 0.453 300 V N 3.843 123.747 119.914 -0.017 0.000 3.139 300 V HA -0.091 4.034 4.120 0.008 0.000 0.307 300 V C 0.140 176.226 176.094 -0.013 0.000 1.095 300 V CA 0.907 63.197 62.300 -0.016 0.000 1.160 300 V CB 0.317 32.132 31.823 -0.014 0.000 1.003 300 V HN 1.078 nan 8.190 nan 0.000 0.489 301 N N 1.609 120.301 118.700 -0.012 0.000 2.979 301 N HA -0.125 4.620 4.740 0.008 0.000 0.234 301 N C -0.682 174.822 175.510 -0.011 0.000 0.938 301 N CA 1.299 54.343 53.050 -0.010 0.000 0.961 301 N CB -1.463 37.019 38.487 -0.008 0.000 1.089 301 N HN 0.800 nan 8.380 nan 0.000 0.576 302 D N 0.412 120.804 120.400 -0.013 0.000 2.268 302 D HA 0.527 5.171 4.640 0.008 0.000 0.249 302 D C 0.109 176.401 176.300 -0.014 0.000 1.008 302 D CA -0.403 53.589 54.000 -0.013 0.000 0.939 302 D CB 1.432 42.223 40.800 -0.015 0.000 1.170 302 D HN 0.133 nan 8.370 nan 0.000 0.468 303 L N 1.371 122.586 121.223 -0.013 0.000 2.296 303 L HA 0.460 4.805 4.340 0.008 0.000 0.286 303 L C -0.763 176.098 176.870 -0.014 0.000 1.023 303 L CA -0.603 54.229 54.840 -0.013 0.000 0.812 303 L CB 0.708 42.761 42.059 -0.010 0.000 1.223 303 L HN 0.277 nan 8.230 nan 0.000 0.421 304 I N 6.612 127.172 120.570 -0.016 0.000 2.287 304 I HA 0.099 4.273 4.170 0.008 0.000 0.290 304 I C 0.965 177.073 176.117 -0.014 0.000 1.069 304 I CA -0.530 60.760 61.300 -0.017 0.000 1.237 304 I CB 1.045 39.032 38.000 -0.021 0.000 1.418 304 I HN 0.694 nan 8.210 nan 0.000 0.481 305 I N 3.453 124.016 120.570 -0.013 0.000 2.142 305 I HA -0.155 4.019 4.170 0.008 0.000 0.240 305 I C 1.243 177.353 176.117 -0.011 0.000 1.078 305 I CA 1.525 62.819 61.300 -0.011 0.000 1.343 305 I CB -0.603 37.392 38.000 -0.009 0.000 1.046 305 I HN 0.703 nan 8.210 nan 0.000 0.405 306 S N -1.057 114.636 115.700 -0.012 0.000 2.596 306 S HA 0.735 5.209 4.470 0.008 0.000 0.270 306 S C -0.875 173.717 174.600 -0.014 0.000 1.155 306 S CA -0.752 57.440 58.200 -0.012 0.000 0.827 306 S CB 2.716 65.910 63.200 -0.010 0.000 1.130 306 S HN -0.133 nan 8.310 nan 0.000 0.467 307 V N 1.040 120.946 119.914 -0.014 0.000 2.969 307 V HA 0.563 4.687 4.120 0.008 0.000 0.304 307 V C -1.068 175.018 176.094 -0.013 0.000 1.192 307 V CA -0.299 61.992 62.300 -0.015 0.000 0.962 307 V CB 1.630 33.442 31.823 -0.018 0.000 1.045 307 V HN 1.259 nan 8.190 nan 0.000 0.428 308 D N 4.504 124.897 120.400 -0.012 0.000 2.812 308 D HA -0.193 4.452 4.640 0.008 0.000 0.237 308 D C 0.896 177.191 176.300 -0.009 0.000 1.162 308 D CA 1.318 55.312 54.000 -0.010 0.000 0.740 308 D CB -0.767 40.027 40.800 -0.010 0.000 1.000 308 D HN 1.298 nan 8.370 nan 0.000 0.416 309 N N -1.277 117.418 118.700 -0.008 0.000 2.661 309 N HA -0.321 4.424 4.740 0.008 0.000 0.249 309 N C -0.938 174.567 175.510 -0.008 0.000 1.142 309 N CA 1.803 54.848 53.050 -0.008 0.000 0.727 309 N CB -0.481 38.002 38.487 -0.007 0.000 1.099 309 N HN 0.525 nan 8.380 nan 0.000 0.558 310 K N -0.857 119.538 120.400 -0.009 0.000 2.477 310 K HA 0.575 4.899 4.320 0.008 0.000 0.255 310 K C -2.761 173.834 176.600 -0.009 0.000 0.952 310 K CA -1.734 54.548 56.287 -0.009 0.000 0.826 310 K CB 1.992 34.486 32.500 -0.009 0.000 1.331 310 K HN 0.003 nan 8.250 nan 0.000 0.437 311 P HA 0.304 nan 4.420 nan 0.000 0.276 311 P C -1.092 176.202 177.300 -0.009 0.000 1.244 311 P CA -0.565 62.530 63.100 -0.008 0.000 0.801 311 P CB 0.765 32.461 31.700 -0.007 0.000 1.006 312 A N 2.245 125.060 122.820 -0.010 0.000 3.030 312 A HA 0.369 4.694 4.320 0.008 0.000 0.335 312 A C 0.671 178.249 177.584 -0.009 0.000 1.089 312 A CA -0.349 51.682 52.037 -0.010 0.000 0.807 312 A CB -0.756 18.236 19.000 -0.012 0.000 1.099 312 A HN 0.290 nan 8.150 nan 0.000 0.474 313 I N 0.805 121.370 120.570 -0.008 0.000 2.400 313 I HA -0.024 4.151 4.170 0.008 0.000 0.248 313 I C 1.330 177.443 176.117 -0.006 0.000 1.109 313 I CA 1.483 62.779 61.300 -0.007 0.000 1.425 313 I CB 0.077 38.074 38.000 -0.005 0.000 1.094 313 I HN 0.547 nan 8.210 nan 0.000 0.425 314 S N -0.035 115.661 115.700 -0.007 0.000 2.500 314 S HA 0.712 5.187 4.470 0.008 0.000 0.301 314 S C 0.728 175.323 174.600 -0.008 0.000 1.092 314 S CA -0.327 57.869 58.200 -0.007 0.000 1.030 314 S CB 1.902 65.098 63.200 -0.006 0.000 1.031 314 S HN 0.149 nan 8.310 nan 0.000 0.483 315 A N 2.059 124.875 122.820 -0.008 0.000 1.972 315 A HA 0.000 4.325 4.320 0.008 0.000 0.219 315 A C 1.889 179.468 177.584 -0.008 0.000 1.169 315 A CA 1.320 53.352 52.037 -0.008 0.000 0.635 315 A CB -0.764 18.232 19.000 -0.007 0.000 0.810 315 A HN 0.926 nan 8.150 nan 0.000 0.446 316 L N 0.085 121.303 121.223 -0.009 0.000 2.017 316 L HA -0.123 4.222 4.340 0.008 0.000 0.208 316 L C 2.061 178.922 176.870 -0.015 0.000 1.073 316 L CA 2.297 57.130 54.840 -0.012 0.000 0.745 316 L CB -0.742 41.308 42.059 -0.014 0.000 0.894 316 L HN 0.375 nan 8.230 nan 0.000 0.432 317 E N -0.740 119.451 120.200 -0.014 0.000 2.204 317 E HA -0.142 4.213 4.350 0.008 0.000 0.194 317 E C 2.018 178.609 176.600 -0.014 0.000 0.989 317 E CA 1.596 57.986 56.400 -0.016 0.000 0.824 317 E CB -0.415 29.276 29.700 -0.014 0.000 0.756 317 E HN 0.572 nan 8.360 nan 0.000 0.477 318 T N 1.866 116.412 114.554 -0.012 0.000 2.851 318 T HA -0.089 4.266 4.350 0.008 0.000 0.262 318 T C 2.085 176.780 174.700 -0.008 0.000 1.043 318 T CA 1.425 63.518 62.100 -0.011 0.000 1.140 318 T CB -0.201 68.660 68.868 -0.013 0.000 0.872 318 T HN 0.321 nan 8.240 nan 0.000 0.446 319 M N 1.413 121.010 119.600 -0.005 0.000 2.159 319 M HA 0.092 4.576 4.480 0.008 0.000 0.263 319 M C 2.484 178.788 176.300 0.007 0.000 1.063 319 M CA 1.773 57.077 55.300 0.007 0.000 1.110 319 M CB -0.596 32.012 32.600 0.013 0.000 1.374 319 M HN 0.158 nan 8.290 nan 0.000 0.411 320 A N 0.756 123.571 122.820 -0.008 0.000 1.865 320 A HA -0.251 4.074 4.320 0.008 0.000 0.217 320 A C 2.267 179.845 177.584 -0.010 0.000 1.191 320 A CA 2.129 54.156 52.037 -0.017 0.000 0.623 320 A CB -1.173 17.811 19.000 -0.028 0.000 0.826 320 A HN 0.765 nan 8.150 nan 0.000 0.444 321 Q N -0.192 119.603 119.800 -0.009 0.000 2.077 321 Q HA -0.175 4.170 4.340 0.008 0.000 0.206 321 Q C 1.988 177.989 176.000 0.001 0.000 0.989 321 Q CA 2.333 58.132 55.803 -0.007 0.000 0.853 321 Q CB -0.295 28.437 28.738 -0.009 0.000 0.907 321 Q HN 0.422 nan 8.270 nan 0.000 0.418 322 V N 1.010 120.927 119.914 0.006 0.000 2.392 322 V HA -0.287 3.837 4.120 0.008 0.000 0.249 322 V C 2.376 178.494 176.094 0.040 0.000 1.059 322 V CA 1.814 64.124 62.300 0.016 0.000 1.051 322 V CB -1.081 30.750 31.823 0.013 0.000 0.658 322 V HN 0.518 nan 8.190 nan 0.000 0.455 323 A N -0.072 122.774 122.820 0.043 0.000 1.969 323 A HA -0.148 4.177 4.320 0.008 0.000 0.218 323 A C 2.185 179.785 177.584 0.027 0.000 1.169 323 A CA 1.381 53.449 52.037 0.052 0.000 0.635 323 A CB -0.303 18.710 19.000 0.022 0.000 0.810 323 A HN 0.590 nan 8.150 nan 0.000 0.445 324 E N 0.632 120.838 120.200 0.009 0.000 2.051 324 E HA -0.108 4.247 4.350 0.008 0.000 0.192 324 E C 0.687 177.292 176.600 0.007 0.000 0.991 324 E CA 0.384 56.784 56.400 -0.000 0.000 0.799 324 E CB -0.738 28.957 29.700 -0.008 0.000 0.748 324 E HN 0.672 nan 8.360 nan 0.000 0.449 325 I N 2.746 123.324 120.570 0.012 0.000 2.775 325 I HA -0.098 4.076 4.170 0.008 0.000 0.290 325 I C 0.935 177.065 176.117 0.021 0.000 1.203 325 I CA 0.219 61.527 61.300 0.013 0.000 1.433 325 I CB 0.155 38.161 38.000 0.011 0.000 1.354 325 I HN -0.142 nan 8.210 nan 0.000 0.579 326 R N 6.109 126.618 120.500 0.016 0.000 2.643 326 R HA 0.196 4.540 4.340 0.008 0.000 0.270 326 R C -2.297 174.019 176.300 0.028 0.000 1.061 326 R CA -1.358 54.754 56.100 0.019 0.000 1.107 326 R CB -0.307 30.000 30.300 0.012 0.000 0.999 326 R HN 0.324 nan 8.270 nan 0.000 0.460 327 P HA 0.066 nan 4.420 nan 0.000 0.271 327 P C 0.449 177.766 177.300 0.028 0.000 1.216 327 P CA 0.445 63.570 63.100 0.041 0.000 0.771 327 P CB 0.988 32.715 31.700 0.044 0.000 0.864 328 G N 1.404 110.221 108.800 0.028 0.000 2.213 328 G HA2 -0.206 3.759 3.960 0.008 0.000 0.226 328 G HA3 -0.206 3.759 3.960 0.008 0.000 0.226 328 G C 0.413 175.321 174.900 0.013 0.000 0.992 328 G CA -0.199 44.912 45.100 0.019 0.000 0.632 328 G HN 0.563 nan 8.290 nan 0.000 0.511 329 S N -0.400 115.308 115.700 0.012 0.000 2.592 329 S HA 0.602 5.076 4.470 0.008 0.000 0.271 329 S C 0.272 174.874 174.600 0.003 0.000 1.326 329 S CA -0.049 58.155 58.200 0.006 0.000 1.024 329 S CB 2.050 65.254 63.200 0.006 0.000 0.921 329 S HN 0.819 nan 8.310 nan 0.000 0.527 330 V N 4.171 124.085 119.914 -0.001 0.000 2.487 330 V HA 0.614 4.739 4.120 0.008 0.000 0.298 330 V C -0.069 176.021 176.094 -0.007 0.000 1.028 330 V CA -0.633 61.664 62.300 -0.005 0.000 0.860 330 V CB 0.900 32.720 31.823 -0.005 0.000 0.991 330 V HN 0.824 nan 8.190 nan 0.000 0.427 331 I N 2.501 123.064 120.570 -0.010 0.000 3.074 331 I HA 0.804 4.979 4.170 0.008 0.000 0.310 331 I C -2.777 173.332 176.117 -0.014 0.000 1.153 331 I CA -2.644 58.650 61.300 -0.011 0.000 0.993 331 I CB 2.806 40.800 38.000 -0.011 0.000 1.237 331 I HN 0.387 nan 8.210 nan 0.000 0.443 332 P HA 0.267 nan 4.420 nan 0.000 0.275 332 P C -0.937 176.353 177.300 -0.017 0.000 1.228 332 P CA -0.201 62.891 63.100 -0.014 0.000 0.786 332 P CB 1.680 33.373 31.700 -0.011 0.000 0.927 333 V N 3.153 123.056 119.914 -0.019 0.000 2.483 333 V HA 0.209 4.334 4.120 0.008 0.000 0.297 333 V C 0.043 176.126 176.094 -0.018 0.000 1.027 333 V CA -0.741 61.546 62.300 -0.021 0.000 0.855 333 V CB 2.232 34.039 31.823 -0.027 0.000 0.995 333 V HN 0.251 nan 8.190 nan 0.000 0.424 334 V N 6.151 126.055 119.914 -0.017 0.000 2.328 334 V HA 0.565 4.690 4.120 0.008 0.000 0.278 334 V C -0.058 176.027 176.094 -0.015 0.000 1.021 334 V CA -0.398 61.894 62.300 -0.014 0.000 0.838 334 V CB 1.644 33.460 31.823 -0.012 0.000 0.999 334 V HN 0.749 nan 8.190 nan 0.000 0.447 335 V N 3.849 123.754 119.914 -0.014 0.000 2.864 335 V HA 0.673 4.798 4.120 0.008 0.000 0.314 335 V C -0.415 175.672 176.094 -0.012 0.000 1.073 335 V CA -0.931 61.361 62.300 -0.014 0.000 0.956 335 V CB 2.436 34.249 31.823 -0.016 0.000 1.023 335 V HN 0.649 nan 8.190 nan 0.000 0.435 336 M N 4.424 124.017 119.600 -0.011 0.000 2.103 336 M HA 0.492 4.977 4.480 0.008 0.000 0.350 336 M C -0.316 175.978 176.300 -0.009 0.000 1.100 336 M CA -0.016 55.279 55.300 -0.009 0.000 1.042 336 M CB 0.608 33.203 32.600 -0.008 0.000 1.368 336 M HN 0.897 nan 8.290 nan 0.000 0.404 337 R N 2.561 123.056 120.500 -0.009 0.000 2.310 337 R HA 0.226 4.570 4.340 0.008 0.000 0.324 337 R C -0.242 176.054 176.300 -0.007 0.000 0.955 337 R CA 0.124 56.219 56.100 -0.008 0.000 0.830 337 R CB 0.618 30.912 30.300 -0.009 0.000 1.154 337 R HN 0.710 nan 8.270 nan 0.000 0.458 338 D N 3.466 123.862 120.400 -0.006 0.000 2.870 338 D HA -0.224 4.420 4.640 0.008 0.000 0.228 338 D C -0.338 175.959 176.300 -0.005 0.000 1.147 338 D CA 1.765 55.762 54.000 -0.005 0.000 0.757 338 D CB -0.960 39.836 40.800 -0.005 0.000 1.091 338 D HN 0.953 nan 8.370 nan 0.000 0.429 339 D N -1.530 118.866 120.400 -0.005 0.000 2.945 339 D HA -0.214 4.430 4.640 0.008 0.000 0.225 339 D C -1.086 175.211 176.300 -0.005 0.000 1.158 339 D CA 1.254 55.251 54.000 -0.005 0.000 0.805 339 D CB -0.336 40.461 40.800 -0.004 0.000 1.098 339 D HN 0.427 nan 8.370 nan 0.000 0.426 340 K N 0.621 121.017 120.400 -0.006 0.000 2.345 340 K HA 0.337 4.662 4.320 0.008 0.000 0.255 340 K C 0.043 176.639 176.600 -0.007 0.000 0.934 340 K CA -0.637 55.647 56.287 -0.006 0.000 0.801 340 K CB 1.447 33.943 32.500 -0.006 0.000 1.137 340 K HN 0.237 nan 8.250 nan 0.000 0.424 341 Q N 3.861 123.657 119.800 -0.007 0.000 2.815 341 Q HA 0.169 4.513 4.340 0.008 0.000 0.235 341 Q C -0.602 175.393 176.000 -0.008 0.000 1.354 341 Q CA -0.089 55.709 55.803 -0.007 0.000 0.953 341 Q CB -0.378 28.356 28.738 -0.007 0.000 1.613 341 Q HN 0.438 nan 8.270 nan 0.000 0.572 342 L N 1.953 123.171 121.223 -0.009 0.000 2.395 342 L HA 0.449 4.794 4.340 0.008 0.000 0.269 342 L C 0.438 177.301 176.870 -0.011 0.000 1.133 342 L CA -0.598 54.236 54.840 -0.009 0.000 0.812 342 L CB 1.022 43.075 42.059 -0.010 0.000 1.125 342 L HN 0.434 nan 8.230 nan 0.000 0.452 343 T N 0.682 115.230 114.554 -0.011 0.000 2.879 343 T HA 0.693 5.047 4.350 0.008 0.000 0.290 343 T C -0.764 173.928 174.700 -0.013 0.000 0.993 343 T CA -0.730 61.362 62.100 -0.012 0.000 0.975 343 T CB 1.256 70.117 68.868 -0.010 0.000 0.981 343 T HN 0.384 nan 8.240 nan 0.000 0.439 344 L N 2.665 123.879 121.223 -0.015 0.000 2.385 344 L HA 0.509 4.854 4.340 0.008 0.000 0.273 344 L C 0.194 177.054 176.870 -0.017 0.000 0.990 344 L CA -0.964 53.866 54.840 -0.016 0.000 0.821 344 L CB 2.335 44.383 42.059 -0.018 0.000 1.279 344 L HN 0.715 nan 8.230 nan 0.000 0.412 345 Q N 2.082 121.873 119.800 -0.015 0.000 2.327 345 Q HA 0.492 4.837 4.340 0.008 0.000 0.254 345 Q C -1.295 174.694 176.000 -0.017 0.000 0.952 345 Q CA -0.056 55.738 55.803 -0.014 0.000 0.884 345 Q CB 2.034 30.766 28.738 -0.011 0.000 1.224 345 Q HN 0.481 nan 8.270 nan 0.000 0.422 346 V N 2.865 122.768 119.914 -0.019 0.000 2.932 346 V HA 0.388 4.513 4.120 0.008 0.000 0.307 346 V C -1.254 174.829 176.094 -0.019 0.000 1.147 346 V CA -0.426 61.860 62.300 -0.023 0.000 0.951 346 V CB 2.777 34.579 31.823 -0.035 0.000 1.031 346 V HN 0.856 nan 8.190 nan 0.000 0.426 347 T N 7.658 122.203 114.554 -0.014 0.000 2.744 347 T HA 0.526 4.881 4.350 0.008 0.000 0.291 347 T C 0.089 174.787 174.700 -0.003 0.000 0.957 347 T CA -0.266 61.831 62.100 -0.005 0.000 1.002 347 T CB 0.464 69.334 68.868 0.002 0.000 0.919 347 T HN 0.506 nan 8.240 nan 0.000 0.468 348 I N 3.092 123.663 120.570 0.002 0.000 2.938 348 I HA 0.226 4.400 4.170 0.008 0.000 0.285 348 I C 0.612 176.757 176.117 0.047 0.000 1.182 348 I CA -0.085 61.224 61.300 0.015 0.000 1.388 348 I CB 0.127 38.139 38.000 0.019 0.000 1.390 348 I HN 0.506 nan 8.210 nan 0.000 0.600 349 Q N 1.895 121.751 119.800 0.094 0.000 2.456 349 Q HA 0.270 4.614 4.340 0.008 0.000 0.284 349 Q C -0.831 175.250 176.000 0.135 0.000 1.061 349 Q CA -0.864 55.002 55.803 0.106 0.000 0.799 349 Q CB 2.351 31.156 28.738 0.113 0.000 1.445 349 Q HN 0.617 nan 8.270 nan 0.000 0.411 350 E N 1.017 121.267 120.200 0.083 0.000 2.452 350 E HA -0.082 4.273 4.350 0.008 0.000 0.261 350 E C -0.945 175.701 176.600 0.077 0.000 0.987 350 E CA 0.105 56.557 56.400 0.087 0.000 0.926 350 E CB 0.413 30.142 29.700 0.049 0.000 0.934 350 E HN 0.456 nan 8.360 nan 0.000 0.452 351 Y N 6.217 126.524 120.300 0.012 0.000 2.810 351 Y HA 0.006 4.561 4.550 0.007 0.000 0.332 351 Y C -1.665 174.120 175.900 -0.190 0.000 1.243 351 Y CA -1.351 56.707 58.100 -0.070 0.000 1.537 351 Y CB 0.464 38.927 38.460 0.005 0.000 1.265 351 Y HN 0.486 nan 8.280 nan 0.000 0.572 352 P HA 0.026 nan 4.420 nan 0.000 0.264 352 P C -0.900 176.424 177.300 0.040 0.000 1.193 352 P CA -0.029 62.917 63.100 -0.257 0.000 0.763 352 P CB 0.589 31.981 31.700 -0.512 0.000 0.810 353 A N 3.695 126.523 122.820 0.013 0.000 2.483 353 A HA 0.372 4.697 4.320 0.008 0.000 0.238 353 A C 1.043 178.652 177.584 0.042 0.000 1.070 353 A CA 0.282 52.342 52.037 0.038 0.000 0.770 353 A CB -0.451 18.555 19.000 0.008 0.000 1.008 353 A HN 0.685 nan 8.150 nan 0.000 0.497 354 T N 0.000 114.580 114.554 0.043 0.000 3.816 354 T HA 0.000 4.355 4.350 0.008 0.000 0.228 354 T CA 0.000 62.123 62.100 0.038 0.000 1.349 354 T CB 0.000 68.888 68.868 0.033 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658