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 3ab3_1_C DATA FIRST_RESID 47 DATA SEQUENCE RLVKILLLGA GESGKSTFLK QMRIIHGQDF DQRAREEFRP TIYSNVIKGM DATA SEQUENCE RVLVDAREKL HIPWGDNKNQ LHGDKLMAFD TRAPMAAQGM VETRVFLQYL DATA SEQUENCE PAIRALWEDS GIQNAYDRRR EFQLGESVKY FLDNLDKLGV PDYIPSQQDI DATA SEQUENCE LLARRPTKGI HEYDFEIKNV PFKMVDVGGQ RSERKRWFEC FDSVTSILFL DATA SEQUENCE VSSSEFDQVL MEDRQTNRLT ESLNIFETIV NNRVFSNVSI ILFLNKTDLL DATA SEQUENCE EEKVQVVSIK DYFLEFEGDP HCLRDVQKFL VECFRGKRRD XXXXPLYHHF DATA SEQUENCE TTAINTENIR LVFRDVKDTI LH 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 47 R HA 0.000 nan 4.340 nan 0.000 0.208 47 R C 0.000 176.233 176.300 -0.112 0.000 0.893 47 R CA 0.000 56.053 56.100 -0.078 0.000 0.921 47 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 48 L N 2.428 123.576 121.223 -0.124 0.000 2.265 48 L HA 0.434 4.773 4.340 -0.001 0.000 0.288 48 L C -0.638 176.085 176.870 -0.244 0.000 1.058 48 L CA -0.235 54.502 54.840 -0.172 0.000 0.809 48 L CB 1.638 43.618 42.059 -0.132 0.000 1.179 48 L HN -0.157 nan 8.230 nan 0.000 0.429 49 V N 5.962 125.627 119.914 -0.415 0.000 2.339 49 V HA 0.268 4.387 4.120 -0.001 0.000 0.261 49 V C 0.329 176.105 176.094 -0.531 0.000 1.058 49 V CA -0.499 61.458 62.300 -0.572 0.000 0.897 49 V CB 0.334 31.503 31.823 -1.091 0.000 1.052 49 V HN 0.726 nan 8.190 nan 0.000 0.480 50 K N 6.011 126.241 120.400 -0.283 0.000 2.240 50 K HA 0.602 4.921 4.320 -0.001 0.000 0.271 50 K C -1.046 175.495 176.600 -0.099 0.000 1.018 50 K CA -0.525 55.663 56.287 -0.165 0.000 0.874 50 K CB 0.920 33.371 32.500 -0.083 0.000 1.098 50 K HN 0.604 nan 8.250 nan 0.000 0.458 51 I N 5.986 126.540 120.570 -0.027 0.000 2.389 51 I HA 0.239 4.409 4.170 -0.001 0.000 0.288 51 I C -0.431 175.717 176.117 0.051 0.000 0.999 51 I CA -0.879 60.448 61.300 0.044 0.000 1.129 51 I CB 1.642 39.759 38.000 0.195 0.000 1.288 51 I HN 0.446 nan 8.210 nan 0.000 0.444 52 L N 7.019 128.229 121.223 -0.023 0.000 2.265 52 L HA 0.402 4.741 4.340 -0.001 0.000 0.288 52 L C -0.384 176.407 176.870 -0.132 0.000 1.058 52 L CA -0.511 54.285 54.840 -0.073 0.000 0.809 52 L CB 0.795 42.781 42.059 -0.123 0.000 1.179 52 L HN 0.413 nan 8.230 nan 0.000 0.429 53 L N 5.996 127.146 121.223 -0.121 0.000 2.278 53 L HA 0.449 4.788 4.340 -0.001 0.000 0.287 53 L C -0.171 176.490 176.870 -0.348 0.000 1.072 53 L CA -0.083 54.653 54.840 -0.172 0.000 0.819 53 L CB 0.505 42.538 42.059 -0.045 0.000 1.176 53 L HN 0.509 nan 8.230 nan 0.000 0.435 54 L N 2.553 123.507 121.223 -0.448 0.000 2.256 54 L HA 0.999 5.338 4.340 -0.001 0.000 0.261 54 L C 0.250 176.652 176.870 -0.781 0.000 1.022 54 L CA -0.929 53.493 54.840 -0.696 0.000 0.828 54 L CB 2.096 43.785 42.059 -0.617 0.000 1.374 54 L HN 0.701 nan 8.230 nan 0.000 0.436 55 G N -0.223 108.182 108.800 -0.659 0.000 2.375 55 G HA2 0.363 4.322 3.960 -0.001 0.000 0.663 55 G HA3 0.363 4.322 3.960 -0.001 0.000 0.663 55 G C -0.911 173.994 174.900 0.008 0.000 1.391 55 G CA -0.418 44.286 45.100 -0.660 0.000 0.949 55 G HN 0.868 nan 8.290 nan 0.000 0.646 56 A N -0.133 122.730 122.820 0.071 0.000 2.504 56 A HA 0.650 4.969 4.320 -0.001 0.000 0.242 56 A C 1.547 179.193 177.584 0.104 0.000 1.100 56 A CA 1.231 53.350 52.037 0.137 0.000 0.786 56 A CB -0.152 18.929 19.000 0.136 0.000 1.050 56 A HN 2.463 nan 8.150 nan 0.000 0.512 57 G N -1.493 107.368 108.800 0.102 0.000 2.544 57 G HA2 0.417 4.376 3.960 -0.001 0.000 0.242 57 G HA3 0.417 4.376 3.960 -0.001 0.000 0.242 57 G C 0.187 175.122 174.900 0.058 0.000 1.247 57 G CA 0.464 45.614 45.100 0.083 0.000 0.840 57 G HN 0.993 nan 8.290 nan 0.000 0.578 58 E N -0.684 119.545 120.200 0.048 0.000 2.971 58 E HA -0.287 4.062 4.350 -0.001 0.000 0.278 58 E C 1.617 178.231 176.600 0.023 0.000 1.009 58 E CA 0.761 57.181 56.400 0.034 0.000 0.862 58 E CB -1.465 28.255 29.700 0.032 0.000 1.436 58 E HN 0.659 nan 8.360 nan 0.000 0.434 59 S N -1.317 114.393 115.700 0.017 0.000 2.528 59 S HA 0.286 4.755 4.470 -0.001 0.000 0.219 59 S C 1.516 176.112 174.600 -0.006 0.000 0.985 59 S CA 0.653 58.852 58.200 -0.002 0.000 0.914 59 S CB 1.039 64.215 63.200 -0.039 0.000 0.776 59 S HN 0.874 nan 8.310 nan 0.000 0.526 60 G N 1.268 110.071 108.800 0.006 0.000 2.168 60 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.197 60 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.197 60 G C 0.688 175.620 174.900 0.052 0.000 0.997 60 G CA 0.168 45.281 45.100 0.022 0.000 0.658 60 G HN 0.464 nan 8.290 nan 0.000 0.513 61 K N 0.637 121.054 120.400 0.028 0.000 2.009 61 K HA -0.047 4.272 4.320 -0.001 0.000 0.210 61 K C 2.640 179.304 176.600 0.107 0.000 1.049 61 K CA 1.782 58.101 56.287 0.052 0.000 0.929 61 K CB -0.286 32.212 32.500 -0.003 0.000 0.714 61 K HN 0.285 nan 8.250 nan 0.000 0.440 62 S N 0.375 116.110 115.700 0.059 0.000 2.368 62 S HA -0.115 4.354 4.470 -0.001 0.000 0.225 62 S C 2.006 176.621 174.600 0.026 0.000 1.030 62 S CA 1.683 59.906 58.200 0.038 0.000 0.999 62 S CB -0.341 62.870 63.200 0.019 0.000 0.844 62 S HN 0.361 nan 8.310 nan 0.000 0.459 63 T N 1.653 116.224 114.554 0.027 0.000 2.759 63 T HA -0.102 4.247 4.350 -0.001 0.000 0.269 63 T C 1.429 176.133 174.700 0.007 0.000 1.042 63 T CA 1.263 63.354 62.100 -0.014 0.000 1.140 63 T CB -0.428 68.430 68.868 -0.017 0.000 0.864 63 T HN 0.432 nan 8.240 nan 0.000 0.455 64 F N 1.407 121.315 119.950 -0.069 0.000 2.146 64 F HA 0.074 4.600 4.527 -0.002 0.000 0.298 64 F C 2.014 177.744 175.800 -0.116 0.000 1.096 64 F CA 0.727 58.685 58.000 -0.068 0.000 1.275 64 F CB -0.487 38.515 39.000 0.002 0.000 1.008 64 F HN 0.029 nan 8.300 nan 0.000 0.480 65 L N 0.352 121.517 121.223 -0.097 0.000 2.131 65 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 65 L C 2.245 178.913 176.870 -0.336 0.000 1.092 65 L CA 1.611 56.317 54.840 -0.222 0.000 0.759 65 L CB -0.486 41.548 42.059 -0.042 0.000 0.903 65 L HN 0.187 nan 8.230 nan 0.000 0.435 66 K N -0.958 119.316 120.400 -0.210 0.000 2.283 66 K HA -0.155 4.164 4.320 -0.001 0.000 0.202 66 K C 2.009 178.494 176.600 -0.191 0.000 1.048 66 K CA 0.673 56.881 56.287 -0.132 0.000 0.948 66 K CB 0.100 32.523 32.500 -0.129 0.000 0.742 66 K HN 0.352 nan 8.250 nan 0.000 0.458 67 Q N 0.066 119.668 119.800 -0.331 0.000 2.123 67 Q HA -0.010 4.330 4.340 -0.001 0.000 0.199 67 Q C 2.065 177.774 176.000 -0.485 0.000 0.966 67 Q CA 1.023 56.605 55.803 -0.369 0.000 0.845 67 Q CB -0.020 28.485 28.738 -0.390 0.000 0.907 67 Q HN 0.315 nan 8.270 nan 0.000 0.439 68 M N -0.043 119.139 119.600 -0.698 0.000 2.149 68 M HA -0.153 4.326 4.480 -0.001 0.000 0.261 68 M C 2.094 178.082 176.300 -0.520 0.000 1.064 68 M CA 1.379 56.189 55.300 -0.816 0.000 1.102 68 M CB -0.865 31.002 32.600 -1.220 0.000 1.369 68 M HN 0.162 nan 8.290 nan 0.000 0.408 69 R N 0.534 120.784 120.500 -0.417 0.000 2.115 69 R HA -0.014 4.325 4.340 -0.001 0.000 0.226 69 R C 1.976 178.177 176.300 -0.164 0.000 1.100 69 R CA 0.917 56.849 56.100 -0.279 0.000 0.980 69 R CB -0.045 29.957 30.300 -0.497 0.000 0.875 69 R HN 0.322 nan 8.270 nan 0.000 0.445 70 I N -0.004 120.500 120.570 -0.110 0.000 2.617 70 I HA -0.167 4.003 4.170 -0.001 0.000 0.256 70 I C 1.765 177.795 176.117 -0.146 0.000 1.167 70 I CA 0.915 62.183 61.300 -0.054 0.000 1.469 70 I CB 0.083 38.056 38.000 -0.045 0.000 1.098 70 I HN 0.222 nan 8.210 nan 0.000 0.436 71 I N -0.606 119.803 120.570 -0.269 0.000 2.685 71 I HA -0.109 4.060 4.170 -0.001 0.000 0.251 71 I C 1.776 177.661 176.117 -0.387 0.000 1.102 71 I CA 0.658 61.731 61.300 -0.378 0.000 1.442 71 I CB -0.001 37.653 38.000 -0.577 0.000 1.194 71 I HN 0.173 nan 8.210 nan 0.000 0.448 72 H N 0.155 119.143 119.070 -0.137 0.000 2.549 72 H HA 0.403 4.958 4.556 -0.001 0.000 0.279 72 H C 0.676 176.001 175.328 -0.004 0.000 1.018 72 H CA 0.289 56.304 56.048 -0.054 0.000 1.175 72 H CB 0.403 30.154 29.762 -0.019 0.000 1.485 72 H HN 0.274 nan 8.280 nan 0.000 0.543 73 G N 0.239 109.064 108.800 0.041 0.000 3.262 73 G HA2 0.111 4.071 3.960 -0.001 0.000 0.229 73 G HA3 0.111 4.071 3.960 -0.001 0.000 0.229 73 G C 0.679 175.579 174.900 -0.001 0.000 1.280 73 G CA -0.366 44.778 45.100 0.074 0.000 0.951 73 G HN 0.124 nan 8.290 nan 0.000 0.589 74 Q N -0.166 119.612 119.800 -0.036 0.000 2.451 74 Q HA 0.096 4.436 4.340 -0.001 0.000 0.206 74 Q C 0.462 176.387 176.000 -0.125 0.000 0.947 74 Q CA 1.192 56.953 55.803 -0.070 0.000 0.937 74 Q CB -0.025 28.671 28.738 -0.069 0.000 1.025 74 Q HN 0.611 nan 8.270 nan 0.000 0.511 75 D N -0.041 120.242 120.400 -0.195 0.000 3.665 75 D HA -0.223 4.416 4.640 -0.001 0.000 0.213 75 D C -1.385 174.666 176.300 -0.415 0.000 1.444 75 D CA 1.041 54.953 54.000 -0.147 0.000 1.120 75 D CB -1.097 39.702 40.800 -0.001 0.000 0.670 75 D HN 0.206 nan 8.370 nan 0.000 0.817 76 F N 1.249 121.165 119.950 -0.056 0.000 2.902 76 F HA 0.255 4.781 4.527 -0.002 0.000 0.368 76 F C 0.171 175.953 175.800 -0.029 0.000 1.202 76 F CA -0.718 57.262 58.000 -0.034 0.000 1.109 76 F CB 1.054 40.020 39.000 -0.055 0.000 1.418 76 F HN 0.115 nan 8.300 nan 0.000 0.527 77 D N 0.324 120.777 120.400 0.089 0.000 2.273 77 D HA 0.015 4.654 4.640 -0.001 0.000 0.247 77 D C 0.989 177.331 176.300 0.071 0.000 1.313 77 D CA -0.119 53.915 54.000 0.055 0.000 0.974 77 D CB 0.622 41.434 40.800 0.021 0.000 1.157 77 D HN 0.553 nan 8.370 nan 0.000 0.533 78 Q N -1.738 118.083 119.800 0.035 0.000 2.291 78 Q HA -0.118 4.221 4.340 -0.001 0.000 0.205 78 Q C 1.985 178.003 176.000 0.029 0.000 0.970 78 Q CA 0.850 56.666 55.803 0.020 0.000 0.876 78 Q CB -0.104 28.633 28.738 -0.002 0.000 0.935 78 Q HN 0.356 nan 8.270 nan 0.000 0.455 79 R N 1.117 121.638 120.500 0.035 0.000 2.070 79 R HA -0.105 4.234 4.340 -0.001 0.000 0.233 79 R C 1.987 178.323 176.300 0.060 0.000 1.137 79 R CA 1.792 57.910 56.100 0.030 0.000 0.945 79 R CB -0.686 29.625 30.300 0.019 0.000 0.845 79 R HN 0.201 nan 8.270 nan 0.000 0.430 80 A N 0.774 123.663 122.820 0.115 0.000 1.930 80 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 80 A C 2.168 179.976 177.584 0.373 0.000 1.175 80 A CA 1.424 53.595 52.037 0.223 0.000 0.627 80 A CB -0.451 18.738 19.000 0.315 0.000 0.815 80 A HN 0.355 nan 8.150 nan 0.000 0.443 81 R N -0.183 120.492 120.500 0.291 0.000 2.081 81 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 81 R C 1.931 178.325 176.300 0.157 0.000 1.131 81 R CA 1.549 57.781 56.100 0.220 0.000 0.960 81 R CB -0.426 29.881 30.300 0.012 0.000 0.856 81 R HN 0.681 nan 8.270 nan 0.000 0.436 82 E N 0.824 121.045 120.200 0.035 0.000 2.204 82 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 82 E C 1.708 178.290 176.600 -0.030 0.000 0.989 82 E CA 0.691 57.063 56.400 -0.048 0.000 0.824 82 E CB -0.001 29.667 29.700 -0.053 0.000 0.756 82 E HN 0.435 nan 8.360 nan 0.000 0.477 83 E N -0.036 120.158 120.200 -0.010 0.000 2.267 83 E HA -0.177 4.172 4.350 -0.001 0.000 0.197 83 E C 1.260 177.706 176.600 -0.258 0.000 0.998 83 E CA 0.818 57.130 56.400 -0.146 0.000 0.830 83 E CB -0.093 29.468 29.700 -0.233 0.000 0.751 83 E HN 0.301 nan 8.360 nan 0.000 0.491 84 F N 0.130 120.008 119.950 -0.121 0.000 2.789 84 F HA 0.112 4.638 4.527 -0.002 0.000 0.300 84 F C 2.258 177.917 175.800 -0.235 0.000 1.132 84 F CA 0.099 58.006 58.000 -0.155 0.000 1.404 84 F CB -0.017 38.888 39.000 -0.159 0.000 1.114 84 F HN -0.135 nan 8.300 nan 0.000 0.584 85 R N 0.959 121.386 120.500 -0.121 0.000 2.091 85 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 85 R C -0.780 175.290 176.300 -0.384 0.000 1.136 85 R CA 1.730 57.629 56.100 -0.336 0.000 0.959 85 R CB -1.295 28.836 30.300 -0.282 0.000 0.856 85 R HN 0.158 nan 8.270 nan 0.000 0.437 86 P HA -0.043 nan 4.420 nan 0.000 0.217 86 P C 0.918 178.174 177.300 -0.073 0.000 1.150 86 P CA 1.453 64.529 63.100 -0.040 0.000 0.832 86 P CB 0.008 31.703 31.700 -0.008 0.000 0.787 87 T N -0.261 114.228 114.554 -0.108 0.000 2.652 87 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 87 T C 1.762 176.362 174.700 -0.166 0.000 1.039 87 T CA 1.203 63.250 62.100 -0.087 0.000 1.153 87 T CB -0.979 67.866 68.868 -0.039 0.000 0.863 87 T HN 0.045 nan 8.240 nan 0.000 0.428 88 I N -0.077 120.302 120.570 -0.318 0.000 2.127 88 I HA -0.222 3.947 4.170 -0.001 0.000 0.241 88 I C 2.262 178.058 176.117 -0.534 0.000 1.075 88 I CA 1.564 62.483 61.300 -0.634 0.000 1.334 88 I CB -0.445 37.061 38.000 -0.824 0.000 1.040 88 I HN 0.220 nan 8.210 nan 0.000 0.405 89 Y N 0.231 120.260 120.300 -0.452 0.000 2.274 89 Y HA -0.227 4.322 4.550 -0.001 0.000 0.290 89 Y C 2.977 178.753 175.900 -0.206 0.000 1.145 89 Y CA 1.228 59.033 58.100 -0.491 0.000 1.203 89 Y CB -1.050 37.117 38.460 -0.488 0.000 0.984 89 Y HN 0.145 nan 8.280 nan 0.000 0.533 90 S N -0.119 115.575 115.700 -0.010 0.000 2.355 90 S HA -0.175 4.294 4.470 -0.001 0.000 0.222 90 S C 1.837 176.409 174.600 -0.046 0.000 1.031 90 S CA 1.476 59.669 58.200 -0.011 0.000 0.993 90 S CB -0.447 62.762 63.200 0.015 0.000 0.859 90 S HN 0.629 nan 8.310 nan 0.000 0.453 91 N N 0.175 118.835 118.700 -0.068 0.000 2.149 91 N HA -0.107 4.632 4.740 -0.001 0.000 0.188 91 N C 1.673 177.169 175.510 -0.024 0.000 1.019 91 N CA 1.456 54.490 53.050 -0.027 0.000 0.857 91 N CB -0.165 38.314 38.487 -0.012 0.000 0.997 91 N HN 0.218 nan 8.380 nan 0.000 0.426 92 V N 1.556 121.437 119.914 -0.055 0.000 2.270 92 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 92 V C 2.148 178.208 176.094 -0.056 0.000 1.043 92 V CA 1.389 63.679 62.300 -0.017 0.000 1.014 92 V CB -0.402 31.477 31.823 0.093 0.000 0.645 92 V HN 0.284 nan 8.190 nan 0.000 0.447 93 I N -0.392 120.115 120.570 -0.106 0.000 2.113 93 I HA -0.240 3.929 4.170 -0.001 0.000 0.238 93 I C 2.640 178.591 176.117 -0.276 0.000 1.070 93 I CA 1.690 62.801 61.300 -0.315 0.000 1.332 93 I CB -0.470 37.131 38.000 -0.664 0.000 1.044 93 I HN 0.264 nan 8.210 nan 0.000 0.402 94 K N 0.762 121.042 120.400 -0.199 0.000 2.063 94 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 94 K C 2.144 178.725 176.600 -0.031 0.000 1.048 94 K CA 1.630 57.865 56.287 -0.086 0.000 0.928 94 K CB -0.610 31.882 32.500 -0.014 0.000 0.713 94 K HN 0.464 nan 8.250 nan 0.000 0.442 95 G N 1.520 110.312 108.800 -0.013 0.000 2.440 95 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.218 95 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.218 95 G C 1.473 176.388 174.900 0.025 0.000 1.154 95 G CA 1.012 46.131 45.100 0.033 0.000 0.767 95 G HN 0.194 nan 8.290 nan 0.000 0.552 96 M N 0.414 119.999 119.600 -0.026 0.000 2.296 96 M HA 0.152 4.631 4.480 -0.001 0.000 0.265 96 M C 2.405 178.711 176.300 0.009 0.000 1.064 96 M CA 0.984 56.282 55.300 -0.003 0.000 1.109 96 M CB -0.271 32.311 32.600 -0.030 0.000 1.396 96 M HN 0.153 nan 8.290 nan 0.000 0.430 97 R N -1.189 119.295 120.500 -0.026 0.000 2.066 97 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 97 R C 2.073 178.361 176.300 -0.021 0.000 1.131 97 R CA 1.655 57.747 56.100 -0.012 0.000 0.955 97 R CB -0.788 29.504 30.300 -0.015 0.000 0.851 97 R HN 0.282 nan 8.270 nan 0.000 0.432 98 V N 1.383 121.281 119.914 -0.026 0.000 2.255 98 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 98 V C 2.261 178.238 176.094 -0.194 0.000 1.051 98 V CA 1.604 63.850 62.300 -0.090 0.000 1.018 98 V CB -0.482 31.343 31.823 0.003 0.000 0.641 98 V HN 0.216 nan 8.190 nan 0.000 0.445 99 L N -0.233 120.959 121.223 -0.053 0.000 2.013 99 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 99 L C 2.414 179.234 176.870 -0.083 0.000 1.073 99 L CA 1.784 56.616 54.840 -0.012 0.000 0.753 99 L CB -0.923 41.246 42.059 0.183 0.000 0.890 99 L HN 0.161 nan 8.230 nan 0.000 0.432 100 V N -0.603 119.296 119.914 -0.024 0.000 2.295 100 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 100 V C 2.314 178.340 176.094 -0.113 0.000 1.049 100 V CA 1.926 64.216 62.300 -0.016 0.000 1.024 100 V CB -0.569 31.309 31.823 0.092 0.000 0.648 100 V HN 0.436 nan 8.190 nan 0.000 0.447 101 D N 0.059 120.380 120.400 -0.131 0.000 2.117 101 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 101 D C 2.124 178.264 176.300 -0.267 0.000 0.987 101 D CA 1.567 55.468 54.000 -0.164 0.000 0.829 101 D CB -0.128 40.584 40.800 -0.147 0.000 0.961 101 D HN 0.386 nan 8.370 nan 0.000 0.460 102 A N 0.355 122.926 122.820 -0.415 0.000 1.930 102 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 102 A C 2.240 179.623 177.584 -0.336 0.000 1.175 102 A CA 1.333 53.059 52.037 -0.518 0.000 0.627 102 A CB -0.521 17.811 19.000 -1.112 0.000 0.815 102 A HN 0.173 nan 8.150 nan 0.000 0.443 103 R N -0.192 120.124 120.500 -0.307 0.000 2.080 103 R HA -0.205 4.134 4.340 -0.001 0.000 0.236 103 R C 2.122 178.206 176.300 -0.360 0.000 1.137 103 R CA 2.086 57.989 56.100 -0.330 0.000 0.943 103 R CB -0.348 29.660 30.300 -0.487 0.000 0.846 103 R HN 0.693 nan 8.270 nan 0.000 0.431 104 E N 0.087 120.081 120.200 -0.343 0.000 2.047 104 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 104 E C 1.946 178.323 176.600 -0.373 0.000 0.987 104 E CA 1.319 57.551 56.400 -0.280 0.000 0.799 104 E CB 0.191 29.798 29.700 -0.155 0.000 0.752 104 E HN 0.274 nan 8.360 nan 0.000 0.449 105 K N -0.082 120.106 120.400 -0.355 0.000 2.217 105 K HA -0.028 4.291 4.320 -0.001 0.000 0.202 105 K C 1.844 178.106 176.600 -0.563 0.000 1.051 105 K CA 0.581 56.617 56.287 -0.417 0.000 0.952 105 K CB 0.152 32.511 32.500 -0.236 0.000 0.736 105 K HN 0.190 nan 8.250 nan 0.000 0.453 106 L N 0.005 120.986 121.223 -0.403 0.000 2.567 106 L HA 0.049 4.388 4.340 -0.001 0.000 0.225 106 L C -0.305 176.458 176.870 -0.178 0.000 1.119 106 L CA 0.027 54.727 54.840 -0.232 0.000 0.871 106 L CB -0.220 41.788 42.059 -0.084 0.000 1.036 106 L HN 0.356 nan 8.230 nan 0.000 0.459 107 H N -0.744 118.280 119.070 -0.077 0.000 2.880 107 H HA -0.092 4.463 4.556 -0.002 0.000 0.304 107 H C 0.068 175.346 175.328 -0.084 0.000 1.259 107 H CA 0.393 56.395 56.048 -0.077 0.000 1.153 107 H CB -2.146 27.593 29.762 -0.040 0.000 1.395 107 H HN 0.275 nan 8.280 nan 0.000 0.420 108 I N 2.355 122.880 120.570 -0.075 0.000 2.352 108 I HA 0.142 4.312 4.170 -0.001 0.000 0.290 108 I C -1.613 174.425 176.117 -0.131 0.000 1.036 108 I CA -1.564 59.690 61.300 -0.077 0.000 1.336 108 I CB 0.968 38.910 38.000 -0.096 0.000 1.407 108 I HN -0.142 nan 8.210 nan 0.000 0.497 109 P HA -0.068 nan 4.420 nan 0.000 0.267 109 P C -0.849 176.458 177.300 0.010 0.000 1.200 109 P CA -0.102 62.994 63.100 -0.006 0.000 0.772 109 P CB 0.346 32.076 31.700 0.050 0.000 0.855 110 W N 1.128 122.449 121.300 0.036 0.000 2.137 110 W HA 0.216 4.875 4.660 -0.001 0.000 0.344 110 W C 1.890 178.424 176.519 0.025 0.000 1.286 110 W CA 0.276 57.641 57.345 0.033 0.000 1.240 110 W CB 0.165 29.643 29.460 0.031 0.000 1.141 110 W HN 0.492 nan 8.180 nan 0.000 0.579 111 G N 0.303 109.317 108.800 0.358 0.000 2.394 111 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.215 111 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.215 111 G C -0.318 174.673 174.900 0.152 0.000 1.165 111 G CA 0.773 45.985 45.100 0.187 0.000 0.784 111 G HN 0.419 nan 8.290 nan 0.000 0.535 112 D N -1.323 119.171 120.400 0.157 0.000 2.855 112 D HA 0.199 4.838 4.640 -0.001 0.000 0.241 112 D C 0.257 176.501 176.300 -0.093 0.000 1.277 112 D CA -0.660 53.362 54.000 0.037 0.000 0.918 112 D CB 1.124 41.924 40.800 -0.001 0.000 1.462 112 D HN -0.208 nan 8.370 nan 0.000 0.559 113 N N 2.093 120.730 118.700 -0.106 0.000 2.272 113 N HA -0.190 4.549 4.740 -0.001 0.000 0.185 113 N C 1.471 176.730 175.510 -0.417 0.000 1.014 113 N CA 1.083 53.964 53.050 -0.281 0.000 0.870 113 N CB 0.019 38.447 38.487 -0.098 0.000 0.975 113 N HN 0.493 nan 8.380 nan 0.000 0.433 114 K N 0.394 120.621 120.400 -0.288 0.000 2.281 114 K HA -0.012 4.307 4.320 -0.001 0.000 0.203 114 K C 1.099 177.428 176.600 -0.451 0.000 1.046 114 K CA 1.113 57.219 56.287 -0.301 0.000 0.938 114 K CB -0.391 31.992 32.500 -0.196 0.000 0.737 114 K HN 0.110 nan 8.250 nan 0.000 0.458 115 N N 0.850 119.224 118.700 -0.543 0.000 2.453 115 N HA -0.146 4.593 4.740 -0.001 0.000 0.183 115 N C 1.588 176.567 175.510 -0.885 0.000 1.041 115 N CA 1.092 53.779 53.050 -0.604 0.000 0.900 115 N CB -0.112 38.021 38.487 -0.590 0.000 0.961 115 N HN 0.388 nan 8.380 nan 0.000 0.443 116 Q N 1.460 120.613 119.800 -1.079 0.000 2.077 116 Q HA -0.058 4.281 4.340 -0.001 0.000 0.206 116 Q C 2.020 177.876 176.000 -0.240 0.000 0.989 116 Q CA 1.273 56.721 55.803 -0.592 0.000 0.853 116 Q CB -0.445 28.103 28.738 -0.317 0.000 0.907 116 Q HN 0.384 nan 8.270 nan 0.000 0.418 117 L N -0.908 120.135 121.223 -0.301 0.000 2.042 117 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 117 L C 2.341 179.133 176.870 -0.130 0.000 1.076 117 L CA 1.967 56.676 54.840 -0.218 0.000 0.749 117 L CB -0.740 41.132 42.059 -0.312 0.000 0.893 117 L HN 0.458 nan 8.230 nan 0.000 0.432 118 H N -0.813 118.196 119.070 -0.103 0.000 2.389 118 H HA -0.094 4.461 4.556 -0.002 0.000 0.299 118 H C 2.337 177.694 175.328 0.048 0.000 1.081 118 H CA 0.725 56.751 56.048 -0.035 0.000 1.345 118 H CB -0.143 29.584 29.762 -0.058 0.000 1.393 118 H HN 0.378 nan 8.280 nan 0.000 0.520 119 G N 0.540 109.448 108.800 0.180 0.000 2.422 119 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 119 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 119 G C 1.139 176.165 174.900 0.211 0.000 1.146 119 G CA 1.104 46.379 45.100 0.291 0.000 0.769 119 G HN 0.334 nan 8.290 nan 0.000 0.547 120 D N 0.299 120.790 120.400 0.151 0.000 2.144 120 D HA -0.063 4.576 4.640 -0.001 0.000 0.200 120 D C 2.216 178.602 176.300 0.143 0.000 0.978 120 D CA 0.829 54.904 54.000 0.125 0.000 0.833 120 D CB -0.177 40.670 40.800 0.077 0.000 0.961 120 D HN 0.336 nan 8.370 nan 0.000 0.470 121 K N 0.319 120.811 120.400 0.155 0.000 2.152 121 K HA -0.076 4.243 4.320 -0.001 0.000 0.206 121 K C 2.108 178.921 176.600 0.356 0.000 1.048 121 K CA 0.631 57.045 56.287 0.211 0.000 0.933 121 K CB -0.026 32.574 32.500 0.166 0.000 0.721 121 K HN 0.104 nan 8.250 nan 0.000 0.447 122 L N -0.007 121.378 121.223 0.271 0.000 2.209 122 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 122 L C 2.238 179.197 176.870 0.148 0.000 1.094 122 L CA 0.253 55.202 54.840 0.181 0.000 0.790 122 L CB -0.087 42.026 42.059 0.090 0.000 0.932 122 L HN 0.240 nan 8.230 nan 0.000 0.447 123 M N -0.713 118.977 119.600 0.149 0.000 2.229 123 M HA -0.100 4.379 4.480 -0.001 0.000 0.264 123 M C 2.446 178.831 176.300 0.141 0.000 1.063 123 M CA 1.468 56.842 55.300 0.123 0.000 1.114 123 M CB -1.193 31.468 32.600 0.103 0.000 1.387 123 M HN 0.243 nan 8.290 nan 0.000 0.420 124 A N -0.147 122.773 122.820 0.167 0.000 2.015 124 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 124 A C 1.017 178.703 177.584 0.169 0.000 1.163 124 A CA -0.044 52.083 52.037 0.150 0.000 0.646 124 A CB -0.789 18.302 19.000 0.151 0.000 0.806 124 A HN 0.379 nan 8.150 nan 0.000 0.448 125 F N 1.419 121.401 119.950 0.054 0.000 2.635 125 F HA 0.118 4.643 4.527 -0.002 0.000 0.379 125 F C 0.171 175.962 175.800 -0.016 0.000 1.094 125 F CA -0.084 57.904 58.000 -0.021 0.000 1.300 125 F CB 0.290 39.148 39.000 -0.236 0.000 1.035 125 F HN 0.169 nan 8.300 nan 0.000 0.581 126 D N 4.385 124.394 120.400 -0.651 0.000 2.411 126 D HA 0.070 4.709 4.640 -0.001 0.000 0.225 126 D C 0.963 176.985 176.300 -0.463 0.000 1.156 126 D CA 0.103 53.853 54.000 -0.416 0.000 0.874 126 D CB 1.138 41.750 40.800 -0.314 0.000 1.034 126 D HN 0.647 nan 8.370 nan 0.000 0.502 127 T N 2.854 117.354 114.554 -0.090 0.000 3.055 127 T HA -0.020 4.329 4.350 -0.001 0.000 0.265 127 T C 1.459 176.161 174.700 0.004 0.000 1.111 127 T CA 0.956 63.094 62.100 0.063 0.000 1.118 127 T CB 0.047 69.001 68.868 0.142 0.000 0.909 127 T HN 0.328 nan 8.240 nan 0.000 0.501 128 R N 0.537 121.013 120.500 -0.040 0.000 2.300 128 R HA 0.453 4.792 4.340 -0.001 0.000 0.199 128 R C 1.144 177.418 176.300 -0.044 0.000 0.920 128 R CA 0.055 56.139 56.100 -0.026 0.000 1.046 128 R CB 0.102 30.392 30.300 -0.018 0.000 0.984 128 R HN 0.353 nan 8.270 nan 0.000 0.493 129 A N 2.127 124.893 122.820 -0.091 0.000 2.448 129 A HA 0.124 4.443 4.320 -0.001 0.000 0.239 129 A C -1.518 176.040 177.584 -0.044 0.000 1.080 129 A CA -1.030 50.956 52.037 -0.085 0.000 0.779 129 A CB 0.016 18.928 19.000 -0.147 0.000 1.026 129 A HN -0.060 nan 8.150 nan 0.000 0.499 130 P HA -0.263 nan 4.420 nan 0.000 0.216 130 P C 1.695 178.997 177.300 0.004 0.000 1.167 130 P CA 1.998 65.093 63.100 -0.008 0.000 0.933 130 P CB -0.127 31.569 31.700 -0.007 0.000 0.793 131 M N -1.439 118.166 119.600 0.009 0.000 2.059 131 M HA -0.117 4.362 4.480 -0.001 0.000 0.259 131 M C 2.264 178.593 176.300 0.048 0.000 1.072 131 M CA 2.239 57.558 55.300 0.031 0.000 1.117 131 M CB -1.939 30.690 32.600 0.049 0.000 1.320 131 M HN -0.096 nan 8.290 nan 0.000 0.408 132 A N 0.289 123.143 122.820 0.056 0.000 2.032 132 A HA -0.050 4.269 4.320 -0.001 0.000 0.221 132 A C 2.334 179.964 177.584 0.076 0.000 1.165 132 A CA 2.098 54.199 52.037 0.106 0.000 0.645 132 A CB -0.812 18.245 19.000 0.095 0.000 0.807 132 A HN 0.558 nan 8.150 nan 0.000 0.453 133 A N -1.628 121.216 122.820 0.039 0.000 2.067 133 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 133 A C 1.838 179.442 177.584 0.033 0.000 1.156 133 A CA 1.026 53.083 52.037 0.033 0.000 0.683 133 A CB -0.168 18.842 19.000 0.018 0.000 0.808 133 A HN 0.431 nan 8.150 nan 0.000 0.455 134 Q N -0.726 119.092 119.800 0.031 0.000 2.444 134 Q HA 0.139 4.478 4.340 -0.001 0.000 0.206 134 Q C 0.986 177.000 176.000 0.024 0.000 0.948 134 Q CA 0.610 56.426 55.803 0.023 0.000 0.946 134 Q CB -0.294 28.454 28.738 0.016 0.000 1.027 134 Q HN 0.894 nan 8.270 nan 0.000 0.513 135 G N 1.374 110.198 108.800 0.040 0.000 2.272 135 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.280 135 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.280 135 G C -0.027 174.893 174.900 0.033 0.000 1.067 135 G CA 0.521 45.645 45.100 0.039 0.000 0.902 135 G HN 0.250 nan 8.290 nan 0.000 0.500 136 M N -1.214 118.418 119.600 0.054 0.000 2.593 136 M HA 0.723 5.202 4.480 -0.001 0.000 0.290 136 M C -0.585 175.783 176.300 0.113 0.000 1.244 136 M CA -1.058 54.276 55.300 0.057 0.000 0.857 136 M CB 2.943 35.563 32.600 0.034 0.000 1.738 136 M HN -0.000 nan 8.290 nan 0.000 0.461 137 V N 0.894 120.887 119.914 0.132 0.000 2.851 137 V HA 0.287 4.406 4.120 -0.001 0.000 0.307 137 V C -0.838 175.375 176.094 0.199 0.000 1.129 137 V CA -0.888 61.527 62.300 0.191 0.000 0.932 137 V CB 2.447 34.398 31.823 0.213 0.000 1.024 137 V HN 0.833 nan 8.190 nan 0.000 0.426 138 E N 1.537 121.842 120.200 0.174 0.000 2.366 138 E HA 0.229 4.578 4.350 -0.001 0.000 0.266 138 E C 0.629 177.323 176.600 0.157 0.000 1.051 138 E CA -0.156 56.337 56.400 0.155 0.000 0.884 138 E CB 1.184 30.953 29.700 0.115 0.000 1.006 138 E HN 0.713 nan 8.360 nan 0.000 0.417 139 T N 2.228 116.881 114.554 0.165 0.000 2.803 139 T HA -0.224 4.125 4.350 -0.001 0.000 0.269 139 T C 1.807 176.538 174.700 0.051 0.000 1.052 139 T CA 1.779 63.935 62.100 0.093 0.000 1.136 139 T CB -0.170 68.818 68.868 0.200 0.000 0.864 139 T HN 0.530 nan 8.240 nan 0.000 0.467 140 R N 1.111 121.657 120.500 0.076 0.000 2.070 140 R HA -0.050 4.289 4.340 -0.001 0.000 0.233 140 R C 2.233 178.572 176.300 0.065 0.000 1.137 140 R CA 1.489 57.624 56.100 0.058 0.000 0.945 140 R CB -1.195 29.139 30.300 0.057 0.000 0.845 140 R HN 0.243 nan 8.270 nan 0.000 0.430 141 V N 1.219 121.204 119.914 0.118 0.000 2.255 141 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 141 V C 2.336 178.555 176.094 0.208 0.000 1.051 141 V CA 2.110 64.531 62.300 0.201 0.000 1.018 141 V CB -0.951 31.046 31.823 0.289 0.000 0.641 141 V HN 0.306 nan 8.190 nan 0.000 0.445 142 F N 0.622 120.537 119.950 -0.057 0.000 2.115 142 F HA -0.244 4.282 4.527 -0.002 0.000 0.300 142 F C 2.051 177.745 175.800 -0.176 0.000 1.092 142 F CA 1.815 59.680 58.000 -0.225 0.000 1.245 142 F CB -0.330 38.204 39.000 -0.776 0.000 0.995 142 F HN 0.031 nan 8.300 nan 0.000 0.481 143 L N -0.360 120.748 121.223 -0.191 0.000 2.275 143 L HA -0.195 4.144 4.340 -0.001 0.000 0.215 143 L C 2.363 179.098 176.870 -0.225 0.000 1.119 143 L CA 1.090 55.788 54.840 -0.236 0.000 0.790 143 L CB -0.662 41.355 42.059 -0.071 0.000 0.919 143 L HN 0.286 nan 8.230 nan 0.000 0.443 144 Q N -1.348 118.351 119.800 -0.168 0.000 2.187 144 Q HA -0.137 4.202 4.340 -0.001 0.000 0.199 144 Q C 1.753 177.545 176.000 -0.347 0.000 0.957 144 Q CA 1.313 56.983 55.803 -0.221 0.000 0.857 144 Q CB 0.098 28.712 28.738 -0.205 0.000 0.929 144 Q HN 0.502 nan 8.270 nan 0.000 0.453 145 Y N -0.419 119.731 120.300 -0.250 0.000 2.490 145 Y HA -0.072 4.478 4.550 -0.000 0.000 0.285 145 Y C 1.874 177.532 175.900 -0.403 0.000 1.117 145 Y CA -0.019 57.916 58.100 -0.274 0.000 1.262 145 Y CB 0.253 38.556 38.460 -0.262 0.000 1.043 145 Y HN 0.102 nan 8.280 nan 0.000 0.553 146 L N 1.460 122.398 121.223 -0.475 0.000 1.997 146 L HA -0.173 4.167 4.340 -0.001 0.000 0.216 146 L C -0.870 175.820 176.870 -0.300 0.000 1.074 146 L CA 2.190 56.702 54.840 -0.546 0.000 0.763 146 L CB -1.488 40.201 42.059 -0.618 0.000 0.890 146 L HN -0.002 nan 8.230 nan 0.000 0.434 147 P HA -0.186 nan 4.420 nan 0.000 0.216 147 P C 1.454 178.573 177.300 -0.302 0.000 1.150 147 P CA 2.092 65.061 63.100 -0.218 0.000 0.843 147 P CB -0.207 31.386 31.700 -0.178 0.000 0.787 148 A N -0.818 121.832 122.820 -0.285 0.000 1.872 148 A HA -0.141 4.178 4.320 -0.001 0.000 0.214 148 A C 2.198 179.660 177.584 -0.204 0.000 1.187 148 A CA 1.275 53.106 52.037 -0.343 0.000 0.614 148 A CB -1.545 17.414 19.000 -0.068 0.000 0.826 148 A HN 0.086 nan 8.150 nan 0.000 0.442 149 I N -0.434 120.065 120.570 -0.119 0.000 2.208 149 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 149 I C 2.715 178.828 176.117 -0.006 0.000 1.097 149 I CA 1.909 63.174 61.300 -0.058 0.000 1.363 149 I CB -0.331 37.598 38.000 -0.118 0.000 1.051 149 I HN 0.454 nan 8.210 nan 0.000 0.413 150 R N 1.599 122.065 120.500 -0.057 0.000 2.081 150 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 150 R C 2.300 178.620 176.300 0.034 0.000 1.131 150 R CA 1.654 57.763 56.100 0.015 0.000 0.960 150 R CB -0.298 29.976 30.300 -0.044 0.000 0.856 150 R HN 0.315 nan 8.270 nan 0.000 0.436 151 A N 1.117 123.889 122.820 -0.080 0.000 1.968 151 A HA -0.022 4.297 4.320 -0.001 0.000 0.217 151 A C 2.195 179.817 177.584 0.064 0.000 1.169 151 A CA 0.927 52.931 52.037 -0.055 0.000 0.638 151 A CB -0.370 18.501 19.000 -0.214 0.000 0.812 151 A HN 0.352 nan 8.150 nan 0.000 0.446 152 L N -1.972 119.313 121.223 0.102 0.000 2.027 152 L HA -0.180 4.159 4.340 -0.001 0.000 0.206 152 L C 2.544 179.600 176.870 0.310 0.000 1.074 152 L CA 1.308 56.292 54.840 0.240 0.000 0.745 152 L CB -0.466 41.745 42.059 0.253 0.000 0.898 152 L HN 0.758 nan 8.230 nan 0.000 0.433 153 W N 1.343 122.668 121.300 0.042 0.000 2.468 153 W HA -0.164 4.495 4.660 -0.002 0.000 0.262 153 W C 1.553 178.088 176.519 0.026 0.000 1.241 153 W CA 0.912 58.273 57.345 0.027 0.000 1.232 153 W CB 0.244 29.700 29.460 -0.007 0.000 1.124 153 W HN 0.300 nan 8.180 nan 0.000 0.597 154 E N -0.489 119.729 120.200 0.030 0.000 2.447 154 E HA -0.064 4.285 4.350 -0.001 0.000 0.195 154 E C 0.428 177.001 176.600 -0.045 0.000 1.028 154 E CA -0.064 56.287 56.400 -0.083 0.000 0.876 154 E CB -0.016 29.672 29.700 -0.019 0.000 0.885 154 E HN 0.082 nan 8.360 nan 0.000 0.500 155 D N 0.959 121.387 120.400 0.047 0.000 2.348 155 D HA -0.012 4.627 4.640 -0.001 0.000 0.253 155 D C 1.088 177.417 176.300 0.049 0.000 1.161 155 D CA 0.020 54.088 54.000 0.113 0.000 0.876 155 D CB 1.282 42.260 40.800 0.296 0.000 1.160 155 D HN 0.022 nan 8.370 nan 0.000 0.459 156 S N 2.228 117.949 115.700 0.036 0.000 2.474 156 S HA -0.079 4.390 4.470 -0.001 0.000 0.235 156 S C 1.855 176.474 174.600 0.032 0.000 0.997 156 S CA 0.726 58.926 58.200 0.001 0.000 0.949 156 S CB -0.018 63.187 63.200 0.008 0.000 0.766 156 S HN 0.569 nan 8.310 nan 0.000 0.517 157 G N 2.065 110.913 108.800 0.080 0.000 2.394 157 G HA2 0.005 3.964 3.960 -0.001 0.000 0.215 157 G HA3 0.005 3.964 3.960 -0.001 0.000 0.215 157 G C 1.329 176.237 174.900 0.013 0.000 1.165 157 G CA 0.680 45.797 45.100 0.027 0.000 0.784 157 G HN 0.449 nan 8.290 nan 0.000 0.535 158 I N 0.946 121.567 120.570 0.086 0.000 2.179 158 I HA -0.114 4.055 4.170 -0.001 0.000 0.242 158 I C 2.846 179.071 176.117 0.179 0.000 1.088 158 I CA 0.912 62.302 61.300 0.149 0.000 1.357 158 I CB -0.973 37.188 38.000 0.267 0.000 1.051 158 I HN 0.206 nan 8.210 nan 0.000 0.409 159 Q N 0.477 120.308 119.800 0.051 0.000 2.096 159 Q HA -0.194 4.145 4.340 -0.001 0.000 0.204 159 Q C 1.986 178.062 176.000 0.126 0.000 0.982 159 Q CA 1.462 57.266 55.803 0.002 0.000 0.850 159 Q CB -0.675 27.958 28.738 -0.175 0.000 0.901 159 Q HN 0.644 nan 8.270 nan 0.000 0.422 160 N N 0.330 119.079 118.700 0.081 0.000 2.166 160 N HA -0.129 4.611 4.740 -0.001 0.000 0.186 160 N C 1.800 177.385 175.510 0.124 0.000 1.019 160 N CA 0.811 53.909 53.050 0.079 0.000 0.856 160 N CB -0.051 38.461 38.487 0.041 0.000 0.993 160 N HN 0.216 nan 8.380 nan 0.000 0.426 161 A N 0.944 123.854 122.820 0.150 0.000 1.865 161 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 161 A C 2.014 179.818 177.584 0.367 0.000 1.191 161 A CA 1.278 53.453 52.037 0.230 0.000 0.623 161 A CB -1.156 17.939 19.000 0.158 0.000 0.826 161 A HN 0.468 nan 8.150 nan 0.000 0.444 162 Y N 1.363 121.830 120.300 0.278 0.000 2.114 162 Y HA -0.282 4.267 4.550 -0.001 0.000 0.282 162 Y C 1.847 177.816 175.900 0.114 0.000 1.165 162 Y CA 2.292 60.550 58.100 0.263 0.000 1.148 162 Y CB -0.319 38.340 38.460 0.331 0.000 0.972 162 Y HN 0.382 nan 8.280 nan 0.000 0.504 163 D N -0.034 120.414 120.400 0.079 0.000 2.265 163 D HA -0.160 4.479 4.640 -0.001 0.000 0.208 163 D C 1.332 177.549 176.300 -0.140 0.000 0.977 163 D CA 1.347 55.320 54.000 -0.044 0.000 0.871 163 D CB -0.251 40.580 40.800 0.052 0.000 0.925 163 D HN 0.458 nan 8.370 nan 0.000 0.485 164 R N 0.496 120.939 120.500 -0.094 0.000 2.586 164 R HA 0.176 4.515 4.340 -0.001 0.000 0.306 164 R C 1.640 177.715 176.300 -0.374 0.000 1.079 164 R CA -0.197 55.835 56.100 -0.113 0.000 1.083 164 R CB 0.284 30.610 30.300 0.043 0.000 1.306 164 R HN 0.204 nan 8.270 nan 0.000 0.567 165 R N 1.327 121.414 120.500 -0.689 0.000 2.249 165 R HA -0.198 4.141 4.340 -0.001 0.000 0.230 165 R C 1.647 177.365 176.300 -0.970 0.000 1.121 165 R CA 1.506 56.791 56.100 -1.358 0.000 0.997 165 R CB -0.400 29.328 30.300 -0.953 0.000 0.867 165 R HN 0.253 nan 8.270 nan 0.000 0.465 166 R N 1.286 121.468 120.500 -0.530 0.000 2.237 166 R HA -0.060 4.279 4.340 -0.001 0.000 0.219 166 R C 0.898 177.061 176.300 -0.228 0.000 1.080 166 R CA 1.550 57.451 56.100 -0.331 0.000 0.995 166 R CB -0.174 29.991 30.300 -0.225 0.000 0.875 166 R HN 0.420 nan 8.270 nan 0.000 0.462 167 E N 0.353 120.419 120.200 -0.225 0.000 2.481 167 E HA 0.055 4.404 4.350 -0.001 0.000 0.195 167 E C -0.217 176.457 176.600 0.123 0.000 1.047 167 E CA 0.410 56.810 56.400 -0.000 0.000 0.867 167 E CB 0.092 29.857 29.700 0.108 0.000 0.858 167 E HN 0.434 nan 8.360 nan 0.000 0.513 168 F N -2.123 117.811 119.950 -0.027 0.000 3.049 168 F HA 0.472 4.998 4.527 -0.001 0.000 0.329 168 F C -0.961 174.828 175.800 -0.018 0.000 1.208 168 F CA -1.475 56.515 58.000 -0.018 0.000 0.956 168 F CB 0.829 39.819 39.000 -0.016 0.000 1.469 168 F HN -0.445 nan 8.300 nan 0.000 0.516 169 Q N 2.030 122.011 119.800 0.302 0.000 2.400 169 Q HA 0.587 4.927 4.340 -0.001 0.000 0.255 169 Q C -1.686 174.439 176.000 0.208 0.000 1.008 169 Q CA -0.386 55.508 55.803 0.153 0.000 0.841 169 Q CB 1.729 30.542 28.738 0.125 0.000 1.220 169 Q HN 0.691 nan 8.270 nan 0.000 0.474 170 L N 0.982 122.257 121.223 0.086 0.000 2.614 170 L HA 0.527 4.866 4.340 -0.001 0.000 0.264 170 L C -0.451 176.458 176.870 0.064 0.000 0.940 170 L CA -0.163 54.756 54.840 0.131 0.000 0.903 170 L CB 1.916 44.120 42.059 0.243 0.000 1.306 170 L HN 0.554 nan 8.230 nan 0.000 0.410 171 G N 3.330 112.184 108.800 0.090 0.000 2.380 171 G HA2 0.269 4.228 3.960 -0.001 0.000 0.242 171 G HA3 0.269 4.228 3.960 -0.001 0.000 0.242 171 G C 0.559 175.525 174.900 0.110 0.000 1.298 171 G CA 0.019 45.165 45.100 0.076 0.000 0.878 171 G HN 0.804 nan 8.290 nan 0.000 0.542 172 E N 1.745 121.994 120.200 0.082 0.000 2.204 172 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 172 E C 2.386 179.063 176.600 0.128 0.000 0.989 172 E CA 1.338 57.822 56.400 0.140 0.000 0.824 172 E CB -0.277 29.466 29.700 0.071 0.000 0.756 172 E HN 0.560 nan 8.360 nan 0.000 0.477 173 S N 1.250 116.986 115.700 0.059 0.000 2.500 173 S HA -0.054 4.416 4.470 -0.001 0.000 0.239 173 S C 2.115 176.747 174.600 0.054 0.000 0.989 173 S CA 0.532 58.730 58.200 -0.004 0.000 0.951 173 S CB -0.398 62.773 63.200 -0.048 0.000 0.759 173 S HN 0.042 nan 8.310 nan 0.000 0.523 174 V N 2.270 122.255 119.914 0.118 0.000 2.407 174 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 174 V C 2.670 178.693 176.094 -0.119 0.000 1.055 174 V CA 2.077 64.429 62.300 0.088 0.000 1.049 174 V CB -0.693 31.171 31.823 0.069 0.000 0.662 174 V HN 0.574 nan 8.190 nan 0.000 0.455 175 K N -0.523 119.789 120.400 -0.147 0.000 2.026 175 K HA -0.257 4.062 4.320 -0.001 0.000 0.208 175 K C 2.277 178.788 176.600 -0.149 0.000 1.048 175 K CA 1.960 58.075 56.287 -0.287 0.000 0.929 175 K CB -0.407 31.945 32.500 -0.246 0.000 0.713 175 K HN 0.490 nan 8.250 nan 0.000 0.439 176 Y N 0.626 120.784 120.300 -0.237 0.000 2.081 176 Y HA -0.268 4.281 4.550 -0.001 0.000 0.280 176 Y C 1.656 177.368 175.900 -0.314 0.000 1.163 176 Y CA 2.034 59.948 58.100 -0.310 0.000 1.135 176 Y CB -0.600 37.561 38.460 -0.498 0.000 0.970 176 Y HN 0.073 nan 8.280 nan 0.000 0.498 177 F N -0.449 119.394 119.950 -0.179 0.000 2.146 177 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 177 F C 2.168 177.767 175.800 -0.335 0.000 1.096 177 F CA 0.916 58.745 58.000 -0.285 0.000 1.275 177 F CB -0.317 38.603 39.000 -0.133 0.000 1.008 177 F HN 0.015 nan 8.300 nan 0.000 0.480 178 L N -0.498 120.548 121.223 -0.295 0.000 2.291 178 L HA -0.160 4.179 4.340 -0.001 0.000 0.214 178 L C 1.138 177.820 176.870 -0.314 0.000 1.120 178 L CA 0.741 55.212 54.840 -0.616 0.000 0.799 178 L CB -0.448 40.606 42.059 -1.675 0.000 0.925 178 L HN 0.061 nan 8.230 nan 0.000 0.446 179 D N -0.466 119.863 120.400 -0.117 0.000 2.340 179 D HA -0.016 4.623 4.640 -0.001 0.000 0.220 179 D C 0.830 177.092 176.300 -0.064 0.000 1.039 179 D CA 0.528 54.572 54.000 0.074 0.000 0.866 179 D CB 0.131 40.973 40.800 0.070 0.000 0.913 179 D HN 0.233 nan 8.370 nan 0.000 0.523 180 N N 0.386 118.992 118.700 -0.158 0.000 2.416 180 N HA 0.154 4.893 4.740 -0.001 0.000 0.267 180 N C 1.516 176.967 175.510 -0.099 0.000 1.294 180 N CA -0.055 52.895 53.050 -0.166 0.000 0.891 180 N CB 1.008 39.299 38.487 -0.327 0.000 1.238 180 N HN 0.150 nan 8.380 nan 0.000 0.508 181 L N 0.144 121.343 121.223 -0.040 0.000 2.083 181 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 181 L C 1.659 178.524 176.870 -0.008 0.000 1.083 181 L CA 1.192 56.033 54.840 0.002 0.000 0.752 181 L CB -0.194 41.882 42.059 0.027 0.000 0.899 181 L HN 0.102 nan 8.230 nan 0.000 0.433 182 D N 0.804 121.199 120.400 -0.009 0.000 2.172 182 D HA -0.240 4.399 4.640 -0.001 0.000 0.196 182 D C 2.005 178.298 176.300 -0.010 0.000 0.999 182 D CA 1.957 55.955 54.000 -0.003 0.000 0.856 182 D CB -0.015 40.786 40.800 0.002 0.000 0.934 182 D HN 0.548 nan 8.370 nan 0.000 0.453 183 K N 0.276 120.650 120.400 -0.043 0.000 2.356 183 K HA 0.089 4.408 4.320 -0.001 0.000 0.195 183 K C 2.049 178.508 176.600 -0.236 0.000 1.037 183 K CA 0.232 56.496 56.287 -0.038 0.000 1.014 183 K CB 0.076 32.589 32.500 0.021 0.000 0.815 183 K HN 0.109 nan 8.250 nan 0.000 0.507 184 L N 0.687 121.667 121.223 -0.405 0.000 2.307 184 L HA 0.168 4.508 4.340 -0.001 0.000 0.211 184 L C 1.676 178.492 176.870 -0.090 0.000 1.099 184 L CA 0.618 54.969 54.840 -0.816 0.000 0.816 184 L CB -0.151 41.571 42.059 -0.560 0.000 0.952 184 L HN 0.361 nan 8.230 nan 0.000 0.455 185 G N 1.512 110.365 108.800 0.089 0.000 3.574 185 G HA2 0.361 4.320 3.960 -0.001 0.000 0.262 185 G HA3 0.361 4.320 3.960 -0.001 0.000 0.262 185 G C 0.040 175.006 174.900 0.109 0.000 1.231 185 G CA 0.068 45.281 45.100 0.187 0.000 1.608 185 G HN 0.096 nan 8.290 nan 0.000 0.628 186 V N -3.702 116.295 119.914 0.138 0.000 2.914 186 V HA 0.618 4.737 4.120 -0.001 0.000 0.314 186 V C -1.850 174.347 176.094 0.172 0.000 1.084 186 V CA -2.265 60.112 62.300 0.128 0.000 0.963 186 V CB 2.073 33.971 31.823 0.126 0.000 1.025 186 V HN 0.007 nan 8.190 nan 0.000 0.432 187 P HA -0.033 nan 4.420 nan 0.000 0.216 187 P C 0.238 177.621 177.300 0.138 0.000 1.150 187 P CA 1.447 64.619 63.100 0.120 0.000 0.837 187 P CB 0.122 31.869 31.700 0.078 0.000 0.786 188 D N -2.490 117.991 120.400 0.135 0.000 2.643 188 D HA 0.053 4.693 4.640 -0.001 0.000 0.244 188 D C -0.081 176.298 176.300 0.132 0.000 1.257 188 D CA -0.541 53.525 54.000 0.110 0.000 0.831 188 D CB -0.972 39.870 40.800 0.070 0.000 1.043 188 D HN 0.251 nan 8.370 nan 0.000 0.488 189 Y N 1.511 121.851 120.300 0.067 0.000 2.721 189 Y HA 0.044 4.593 4.550 -0.002 0.000 0.329 189 Y C -0.166 175.736 175.900 0.004 0.000 1.211 189 Y CA 0.351 58.477 58.100 0.044 0.000 1.512 189 Y CB 0.214 38.719 38.460 0.075 0.000 1.249 189 Y HN -0.059 nan 8.280 nan 0.000 0.549 190 I N 9.901 130.144 120.570 -0.545 0.000 2.420 190 I HA 0.261 4.430 4.170 -0.001 0.000 0.282 190 I C -2.243 173.447 176.117 -0.711 0.000 1.019 190 I CA -2.285 58.681 61.300 -0.556 0.000 1.130 190 I CB 1.286 39.155 38.000 -0.218 0.000 1.262 190 I HN 0.567 nan 8.210 nan 0.000 0.454 191 P HA -0.087 nan 4.420 nan 0.000 0.261 191 P C -0.039 177.132 177.300 -0.215 0.000 1.158 191 P CA 0.394 63.213 63.100 -0.469 0.000 0.758 191 P CB 0.370 31.889 31.700 -0.302 0.000 0.763 192 S N 2.113 117.770 115.700 -0.073 0.000 2.632 192 S HA 0.109 4.579 4.470 -0.001 0.000 0.267 192 S C 1.281 175.804 174.600 -0.127 0.000 1.276 192 S CA -0.481 57.684 58.200 -0.058 0.000 0.998 192 S CB 0.952 64.164 63.200 0.020 0.000 0.953 192 S HN 0.563 nan 8.310 nan 0.000 0.547 193 Q N -0.136 119.580 119.800 -0.141 0.000 2.096 193 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 193 Q C 2.111 177.955 176.000 -0.260 0.000 0.982 193 Q CA 1.976 57.640 55.803 -0.232 0.000 0.850 193 Q CB -0.276 28.366 28.738 -0.160 0.000 0.901 193 Q HN 0.854 nan 8.270 nan 0.000 0.422 194 Q N 0.788 120.492 119.800 -0.159 0.000 2.084 194 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 194 Q C 1.365 177.262 176.000 -0.172 0.000 0.978 194 Q CA 2.036 57.734 55.803 -0.174 0.000 0.844 194 Q CB -0.204 28.474 28.738 -0.100 0.000 0.898 194 Q HN 0.414 nan 8.270 nan 0.000 0.426 195 D N 0.067 120.459 120.400 -0.013 0.000 2.116 195 D HA -0.182 4.457 4.640 -0.001 0.000 0.193 195 D C 1.888 178.193 176.300 0.008 0.000 0.998 195 D CA 1.784 55.894 54.000 0.184 0.000 0.836 195 D CB -0.435 40.522 40.800 0.261 0.000 0.951 195 D HN 0.633 nan 8.370 nan 0.000 0.449 196 I N -1.683 118.691 120.570 -0.326 0.000 2.493 196 I HA -0.143 4.026 4.170 -0.001 0.000 0.254 196 I C 2.039 177.784 176.117 -0.620 0.000 1.160 196 I CA 0.973 61.824 61.300 -0.749 0.000 1.445 196 I CB -0.311 36.833 38.000 -1.427 0.000 1.086 196 I HN -0.105 nan 8.210 nan 0.000 0.433 197 L N 0.317 121.272 121.223 -0.447 0.000 2.240 197 L HA 0.001 4.340 4.340 -0.001 0.000 0.211 197 L C 2.292 179.022 176.870 -0.233 0.000 1.106 197 L CA 0.893 55.525 54.840 -0.346 0.000 0.793 197 L CB -0.228 41.642 42.059 -0.315 0.000 0.927 197 L HN 0.301 nan 8.230 nan 0.000 0.446 198 L N -0.513 120.584 121.223 -0.210 0.000 2.477 198 L HA 0.189 4.528 4.340 -0.001 0.000 0.220 198 L C 1.405 178.362 176.870 0.145 0.000 1.106 198 L CA -0.344 54.394 54.840 -0.169 0.000 0.851 198 L CB -0.216 41.520 42.059 -0.539 0.000 0.994 198 L HN 0.082 nan 8.230 nan 0.000 0.462 199 A N 0.779 123.741 122.820 0.237 0.000 2.531 199 A HA 0.182 4.502 4.320 -0.001 0.000 0.236 199 A C 0.243 177.925 177.584 0.164 0.000 1.062 199 A CA 0.185 52.380 52.037 0.263 0.000 0.760 199 A CB 0.033 19.133 19.000 0.167 0.000 0.995 199 A HN 0.238 nan 8.150 nan 0.000 0.501 200 R N 1.026 121.614 120.500 0.147 0.000 2.343 200 R HA 0.596 4.936 4.340 -0.001 0.000 0.320 200 R C -0.610 175.732 176.300 0.069 0.000 0.956 200 R CA -0.279 55.880 56.100 0.098 0.000 0.836 200 R CB 0.649 31.008 30.300 0.098 0.000 1.151 200 R HN 0.743 nan 8.270 nan 0.000 0.450 201 R N 4.957 125.492 120.500 0.058 0.000 2.518 201 R HA 0.453 4.792 4.340 -0.001 0.000 0.296 201 R C -2.487 173.829 176.300 0.026 0.000 1.080 201 R CA -1.661 54.460 56.100 0.035 0.000 0.922 201 R CB 1.335 31.648 30.300 0.023 0.000 1.184 201 R HN 0.537 nan 8.270 nan 0.000 0.445 202 P HA 0.067 nan 4.420 nan 0.000 0.266 202 P C -0.884 176.426 177.300 0.016 0.000 1.195 202 P CA 0.019 63.138 63.100 0.031 0.000 0.768 202 P CB 0.962 32.686 31.700 0.039 0.000 0.838 203 T N 3.396 117.962 114.554 0.020 0.000 2.829 203 T HA 0.414 4.763 4.350 -0.001 0.000 0.282 203 T C -0.239 174.495 174.700 0.056 0.000 0.990 203 T CA -0.640 61.458 62.100 -0.005 0.000 1.028 203 T CB 0.680 69.533 68.868 -0.025 0.000 0.951 203 T HN 0.256 nan 8.240 nan 0.000 0.460 204 K N 1.613 122.059 120.400 0.076 0.000 2.422 204 K HA 0.674 4.993 4.320 -0.001 0.000 0.251 204 K C 0.284 177.020 176.600 0.226 0.000 0.933 204 K CA -0.863 55.505 56.287 0.135 0.000 0.798 204 K CB 2.279 34.842 32.500 0.105 0.000 1.238 204 K HN 0.922 nan 8.250 nan 0.000 0.428 205 G N 1.646 110.573 108.800 0.212 0.000 2.741 205 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.222 205 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.222 205 G C -0.586 174.479 174.900 0.275 0.000 1.364 205 G CA -0.849 44.380 45.100 0.215 0.000 0.866 205 G HN 0.506 nan 8.290 nan 0.000 0.555 206 I N 0.856 121.518 120.570 0.154 0.000 2.392 206 I HA 0.578 4.747 4.170 -0.001 0.000 0.295 206 I C 0.006 176.110 176.117 -0.021 0.000 0.985 206 I CA -0.629 60.750 61.300 0.132 0.000 1.221 206 I CB 1.773 39.810 38.000 0.062 0.000 1.366 206 I HN 0.522 nan 8.210 nan 0.000 0.467 207 H N 3.570 122.686 119.070 0.077 0.000 2.771 207 H HA 0.469 5.024 4.556 -0.002 0.000 0.361 207 H C -1.199 174.192 175.328 0.105 0.000 1.108 207 H CA -0.717 55.382 56.048 0.086 0.000 1.201 207 H CB 1.660 31.473 29.762 0.084 0.000 1.681 207 H HN 0.473 nan 8.280 nan 0.000 0.534 208 E N 1.813 122.126 120.200 0.187 0.000 2.199 208 E HA 0.282 4.631 4.350 -0.001 0.000 0.269 208 E C -1.366 175.393 176.600 0.265 0.000 0.899 208 E CA -0.969 55.542 56.400 0.184 0.000 0.772 208 E CB 2.727 32.485 29.700 0.098 0.000 1.155 208 E HN 0.433 nan 8.360 nan 0.000 0.408 209 Y N 2.199 122.594 120.300 0.158 0.000 2.346 209 Y HA 0.281 4.830 4.550 -0.001 0.000 0.332 209 Y C -1.653 174.414 175.900 0.278 0.000 0.985 209 Y CA -1.031 57.186 58.100 0.194 0.000 1.112 209 Y CB 1.175 39.747 38.460 0.187 0.000 1.170 209 Y HN 0.391 nan 8.280 nan 0.000 0.447 210 D N 6.950 127.114 120.400 -0.394 0.000 2.217 210 D HA 0.451 5.090 4.640 -0.001 0.000 0.243 210 D C -1.098 174.937 176.300 -0.442 0.000 1.054 210 D CA 0.156 53.939 54.000 -0.363 0.000 0.838 210 D CB 1.158 41.833 40.800 -0.208 0.000 1.162 210 D HN 0.342 nan 8.370 nan 0.000 0.472 211 F N -1.419 118.309 119.950 -0.370 0.000 2.599 211 F HA 0.570 5.096 4.527 -0.001 0.000 0.311 211 F C -0.061 175.701 175.800 -0.064 0.000 1.076 211 F CA -1.253 56.601 58.000 -0.243 0.000 0.937 211 F CB 1.237 40.131 39.000 -0.177 0.000 1.282 211 F HN -0.015 nan 8.300 nan 0.000 0.460 212 E N 1.656 121.874 120.200 0.028 0.000 2.248 212 E HA 0.524 4.873 4.350 -0.001 0.000 0.272 212 E C -0.993 175.588 176.600 -0.031 0.000 1.008 212 E CA -0.870 55.520 56.400 -0.016 0.000 0.856 212 E CB 2.039 31.735 29.700 -0.006 0.000 1.120 212 E HN 0.480 nan 8.360 nan 0.000 0.397 213 I N 2.947 123.494 120.570 -0.038 0.000 2.750 213 I HA 0.133 4.302 4.170 -0.001 0.000 0.279 213 I C -0.634 175.463 176.117 -0.033 0.000 1.206 213 I CA -0.406 60.831 61.300 -0.105 0.000 1.101 213 I CB 0.119 37.995 38.000 -0.206 0.000 1.431 213 I HN 0.616 nan 8.210 nan 0.000 0.551 214 K N 3.877 124.264 120.400 -0.021 0.000 3.974 214 K HA -0.265 4.054 4.320 -0.001 0.000 0.280 214 K C 0.901 177.497 176.600 -0.006 0.000 0.949 214 K CA 0.605 56.886 56.287 -0.010 0.000 0.817 214 K CB -0.893 31.599 32.500 -0.014 0.000 1.535 214 K HN 0.740 nan 8.250 nan 0.000 0.444 215 N N -1.351 117.346 118.700 -0.005 0.000 2.929 215 N HA -0.196 4.544 4.740 -0.001 0.000 0.234 215 N C -0.395 175.111 175.510 -0.007 0.000 0.908 215 N CA 1.575 54.620 53.050 -0.008 0.000 0.993 215 N CB -0.559 37.921 38.487 -0.011 0.000 1.075 215 N HN 0.228 nan 8.380 nan 0.000 0.603 216 V N 2.697 122.619 119.914 0.013 0.000 2.439 216 V HA 0.235 4.354 4.120 -0.001 0.000 0.271 216 V C -1.936 174.191 176.094 0.056 0.000 1.040 216 V CA -0.726 61.598 62.300 0.041 0.000 1.002 216 V CB 1.114 33.004 31.823 0.113 0.000 1.000 216 V HN 0.052 nan 8.190 nan 0.000 0.477 217 P HA 0.163 nan 4.420 nan 0.000 0.269 217 P C -0.831 176.348 177.300 -0.202 0.000 1.263 217 P CA 0.272 63.312 63.100 -0.100 0.000 0.813 217 P CB -0.131 31.496 31.700 -0.122 0.000 0.868 218 F N 3.975 123.707 119.950 -0.364 0.000 2.375 218 F HA 0.387 4.914 4.527 -0.002 0.000 0.361 218 F C 0.793 176.197 175.800 -0.660 0.000 1.117 218 F CA -0.532 57.129 58.000 -0.566 0.000 1.037 218 F CB 1.612 40.051 39.000 -0.935 0.000 1.192 218 F HN 0.025 nan 8.300 nan 0.000 0.452 219 K N 6.184 126.389 120.400 -0.326 0.000 2.483 219 K HA 0.548 4.868 4.320 -0.001 0.000 0.256 219 K C -1.352 175.240 176.600 -0.014 0.000 0.961 219 K CA -0.596 55.591 56.287 -0.167 0.000 0.873 219 K CB 1.210 33.640 32.500 -0.117 0.000 1.107 219 K HN 0.746 nan 8.250 nan 0.000 0.432 220 M N 4.994 124.691 119.600 0.163 0.000 2.205 220 M HA 0.294 4.773 4.480 -0.001 0.000 0.344 220 M C -1.360 175.074 176.300 0.223 0.000 1.085 220 M CA -0.856 54.613 55.300 0.282 0.000 1.001 220 M CB 1.567 34.490 32.600 0.538 0.000 1.626 220 M HN 0.373 nan 8.290 nan 0.000 0.442 221 V N 4.288 124.291 119.914 0.149 0.000 2.333 221 V HA 0.263 4.382 4.120 -0.001 0.000 0.274 221 V C -0.562 175.585 176.094 0.087 0.000 1.028 221 V CA -0.603 61.765 62.300 0.114 0.000 0.851 221 V CB 1.164 33.028 31.823 0.068 0.000 1.000 221 V HN 0.730 nan 8.190 nan 0.000 0.456 222 D N 4.018 124.494 120.400 0.126 0.000 2.175 222 D HA 0.651 5.291 4.640 -0.001 0.000 0.248 222 D C -0.388 175.969 176.300 0.095 0.000 1.047 222 D CA -0.054 54.000 54.000 0.091 0.000 0.883 222 D CB 1.975 42.842 40.800 0.111 0.000 1.180 222 D HN 0.470 nan 8.370 nan 0.000 0.438 223 V N 0.064 120.001 119.914 0.039 0.000 3.181 223 V HA 0.923 5.042 4.120 -0.001 0.000 0.308 223 V C 0.378 176.586 176.094 0.190 0.000 1.214 223 V CA -0.906 61.467 62.300 0.120 0.000 1.053 223 V CB 1.221 33.063 31.823 0.032 0.000 1.069 223 V HN 0.564 nan 8.190 nan 0.000 0.441 224 G N -0.107 108.868 108.800 0.292 0.000 2.467 224 G HA2 0.497 4.456 3.960 -0.001 0.000 0.257 224 G HA3 0.497 4.456 3.960 -0.001 0.000 0.257 224 G C 0.733 175.881 174.900 0.413 0.000 1.227 224 G CA 0.006 45.263 45.100 0.262 0.000 0.835 224 G HN 1.625 nan 8.290 nan 0.000 0.556 225 G N 0.242 109.216 108.800 0.290 0.000 3.020 225 G HA2 0.178 4.137 3.960 -0.001 0.000 0.217 225 G HA3 0.178 4.137 3.960 -0.001 0.000 0.217 225 G C 0.710 175.691 174.900 0.135 0.000 1.144 225 G CA -0.137 45.162 45.100 0.331 0.000 0.760 225 G HN 0.545 nan 8.290 nan 0.000 0.548 226 Q N 0.134 119.987 119.800 0.088 0.000 2.474 226 Q HA 0.309 4.648 4.340 -0.001 0.000 0.256 226 Q C 1.612 177.591 176.000 -0.034 0.000 1.048 226 Q CA 0.122 55.945 55.803 0.034 0.000 0.922 226 Q CB 0.694 29.456 28.738 0.040 0.000 1.288 226 Q HN 0.196 nan 8.270 nan 0.000 0.484 227 R N 0.237 120.715 120.500 -0.037 0.000 2.096 227 R HA -0.199 4.140 4.340 -0.001 0.000 0.240 227 R C 2.032 178.285 176.300 -0.079 0.000 1.139 227 R CA 1.814 57.870 56.100 -0.073 0.000 0.952 227 R CB -0.476 29.807 30.300 -0.029 0.000 0.854 227 R HN 0.828 nan 8.270 nan 0.000 0.436 228 S N 0.725 116.405 115.700 -0.033 0.000 2.442 228 S HA -0.094 4.375 4.470 -0.001 0.000 0.236 228 S C 1.511 176.098 174.600 -0.022 0.000 1.007 228 S CA 0.925 59.114 58.200 -0.019 0.000 0.965 228 S CB -0.017 63.186 63.200 0.005 0.000 0.773 228 S HN 0.228 nan 8.310 nan 0.000 0.504 229 E N 1.221 121.403 120.200 -0.031 0.000 2.442 229 E HA 0.144 4.493 4.350 -0.001 0.000 0.195 229 E C 1.902 178.424 176.600 -0.130 0.000 1.030 229 E CA 0.100 56.502 56.400 0.004 0.000 0.869 229 E CB -0.130 29.626 29.700 0.093 0.000 0.857 229 E HN 0.609 nan 8.360 nan 0.000 0.505 230 R N 1.045 121.320 120.500 -0.375 0.000 2.235 230 R HA -0.057 4.282 4.340 -0.001 0.000 0.213 230 R C 2.235 178.342 176.300 -0.322 0.000 1.059 230 R CA 0.945 56.530 56.100 -0.857 0.000 0.997 230 R CB -0.078 29.703 30.300 -0.866 0.000 0.884 230 R HN 0.129 nan 8.270 nan 0.000 0.462 231 K N 0.180 120.562 120.400 -0.031 0.000 2.362 231 K HA -0.042 4.277 4.320 -0.001 0.000 0.200 231 K C 1.434 178.189 176.600 0.259 0.000 1.046 231 K CA 0.788 57.187 56.287 0.187 0.000 0.952 231 K CB 0.126 32.663 32.500 0.062 0.000 0.753 231 K HN -0.042 nan 8.250 nan 0.000 0.466 232 R N 0.104 120.711 120.500 0.179 0.000 2.240 232 R HA -0.016 4.323 4.340 -0.001 0.000 0.203 232 R C 1.508 177.980 176.300 0.286 0.000 1.011 232 R CA 0.615 56.846 56.100 0.220 0.000 1.007 232 R CB -0.427 29.997 30.300 0.206 0.000 0.911 232 R HN 0.372 nan 8.270 nan 0.000 0.468 233 W N 0.829 122.094 121.300 -0.058 0.000 2.342 233 W HA -0.109 4.550 4.660 -0.002 0.000 0.297 233 W C 1.868 177.906 176.519 -0.802 0.000 1.213 233 W CA 0.438 57.609 57.345 -0.291 0.000 1.251 233 W CB -1.166 28.121 29.460 -0.288 0.000 1.136 233 W HN -0.002 nan 8.180 nan 0.000 0.526 234 F N 0.557 120.145 119.950 -0.603 0.000 2.154 234 F HA -0.219 4.307 4.527 -0.002 0.000 0.301 234 F C 2.107 177.647 175.800 -0.435 0.000 1.087 234 F CA 1.739 59.195 58.000 -0.907 0.000 1.274 234 F CB -1.377 37.401 39.000 -0.370 0.000 1.009 234 F HN -0.008 nan 8.300 nan 0.000 0.485 235 E N -0.559 119.646 120.200 0.010 0.000 2.273 235 E HA -0.223 4.126 4.350 -0.001 0.000 0.198 235 E C 1.290 177.925 176.600 0.059 0.000 1.002 235 E CA 1.352 57.780 56.400 0.046 0.000 0.828 235 E CB -0.332 29.407 29.700 0.064 0.000 0.747 235 E HN 0.559 nan 8.360 nan 0.000 0.491 236 C N -1.090 118.244 119.300 0.057 0.000 2.863 236 C HA 0.340 4.799 4.460 -0.001 0.000 0.284 236 C C 0.889 176.110 174.990 0.386 0.000 1.426 236 C CA -0.822 58.295 59.018 0.165 0.000 1.782 236 C CB -1.548 26.272 27.740 0.132 0.000 2.554 236 C HN 0.152 nan 8.230 nan 0.000 0.566 237 F N 2.592 122.633 119.950 0.151 0.000 2.913 237 F HA 0.211 4.737 4.527 -0.001 0.000 0.293 237 F C 0.007 175.856 175.800 0.082 0.000 1.223 237 F CA 0.178 58.272 58.000 0.156 0.000 1.393 237 F CB -0.087 38.939 39.000 0.043 0.000 1.102 237 F HN 0.406 nan 8.300 nan 0.000 0.524 238 D N -1.529 119.027 120.400 0.260 0.000 2.645 238 D HA 0.156 4.795 4.640 -0.001 0.000 0.228 238 D C 0.377 176.739 176.300 0.105 0.000 1.148 238 D CA -0.565 53.520 54.000 0.143 0.000 0.860 238 D CB 1.778 42.641 40.800 0.105 0.000 1.548 238 D HN -0.169 nan 8.370 nan 0.000 0.460 239 S N -0.883 114.855 115.700 0.063 0.000 3.419 239 S HA -0.143 4.326 4.470 -0.001 0.000 0.350 239 S C 0.328 174.946 174.600 0.030 0.000 1.128 239 S CA 0.249 58.467 58.200 0.031 0.000 0.999 239 S CB -1.290 61.918 63.200 0.013 0.000 0.923 239 S HN 0.408 nan 8.310 nan 0.000 0.522 240 V N 1.342 121.300 119.914 0.073 0.000 2.530 240 V HA 0.179 4.298 4.120 -0.001 0.000 0.282 240 V C 1.505 177.609 176.094 0.017 0.000 1.048 240 V CA 0.377 62.716 62.300 0.064 0.000 0.997 240 V CB 1.400 33.315 31.823 0.154 0.000 0.987 240 V HN 0.533 nan 8.190 nan 0.000 0.477 241 T N 2.307 116.838 114.554 -0.039 0.000 3.004 241 T HA 0.082 4.431 4.350 -0.001 0.000 0.243 241 T C 0.662 175.328 174.700 -0.056 0.000 1.020 241 T CA 0.820 62.883 62.100 -0.063 0.000 1.145 241 T CB 0.341 69.130 68.868 -0.131 0.000 0.876 241 T HN 0.615 nan 8.240 nan 0.000 0.449 242 S N -0.272 115.388 115.700 -0.068 0.000 2.541 242 S HA 0.642 5.111 4.470 -0.001 0.000 0.271 242 S C -1.785 172.753 174.600 -0.104 0.000 1.133 242 S CA -0.806 57.351 58.200 -0.071 0.000 0.876 242 S CB 0.920 64.096 63.200 -0.040 0.000 1.105 242 S HN 0.247 nan 8.310 nan 0.000 0.470 243 I N 3.996 124.466 120.570 -0.166 0.000 2.362 243 I HA 0.406 4.575 4.170 -0.001 0.000 0.289 243 I C -0.817 175.189 176.117 -0.185 0.000 0.994 243 I CA -0.635 60.530 61.300 -0.225 0.000 1.158 243 I CB 1.496 39.259 38.000 -0.396 0.000 1.315 243 I HN 0.482 nan 8.210 nan 0.000 0.451 244 L N 7.093 128.184 121.223 -0.221 0.000 2.283 244 L HA 0.347 4.686 4.340 -0.001 0.000 0.281 244 L C -0.696 175.967 176.870 -0.344 0.000 1.033 244 L CA -0.442 54.148 54.840 -0.416 0.000 0.848 244 L CB 0.723 42.461 42.059 -0.535 0.000 1.226 244 L HN 0.460 nan 8.230 nan 0.000 0.429 245 F N 4.280 124.006 119.950 -0.373 0.000 2.390 245 F HA 0.375 4.901 4.527 -0.001 0.000 0.361 245 F C -0.224 175.447 175.800 -0.214 0.000 1.124 245 F CA -0.406 57.468 58.000 -0.210 0.000 1.149 245 F CB 0.698 39.688 39.000 -0.017 0.000 1.160 245 F HN 0.220 nan 8.300 nan 0.000 0.501 246 L N 5.853 126.848 121.223 -0.379 0.000 2.357 246 L HA 0.597 4.936 4.340 -0.001 0.000 0.273 246 L C -0.739 176.031 176.870 -0.167 0.000 1.080 246 L CA -0.391 54.337 54.840 -0.188 0.000 0.803 246 L CB 1.636 43.598 42.059 -0.162 0.000 1.174 246 L HN 0.316 nan 8.230 nan 0.000 0.443 247 V N 1.170 121.061 119.914 -0.038 0.000 2.668 247 V HA 0.260 4.379 4.120 -0.001 0.000 0.304 247 V C -0.278 175.839 176.094 0.038 0.000 1.071 247 V CA -0.750 61.561 62.300 0.019 0.000 0.894 247 V CB 1.991 33.794 31.823 -0.033 0.000 1.008 247 V HN 0.713 nan 8.190 nan 0.000 0.425 248 S N 2.732 118.468 115.700 0.061 0.000 2.498 248 S HA 0.082 4.552 4.470 -0.001 0.000 0.314 248 S C 1.493 176.143 174.600 0.084 0.000 1.141 248 S CA 0.108 58.339 58.200 0.052 0.000 1.087 248 S CB 0.340 63.561 63.200 0.036 0.000 1.178 248 S HN 1.111 nan 8.310 nan 0.000 0.533 249 S N 3.327 119.081 115.700 0.090 0.000 2.515 249 S HA -0.082 4.387 4.470 -0.001 0.000 0.231 249 S C 1.563 176.257 174.600 0.157 0.000 0.987 249 S CA 0.779 59.061 58.200 0.137 0.000 0.936 249 S CB -0.415 62.872 63.200 0.145 0.000 0.766 249 S HN 0.842 nan 8.310 nan 0.000 0.528 250 S N 1.302 117.044 115.700 0.070 0.000 2.575 250 S HA 0.113 4.582 4.470 -0.001 0.000 0.215 250 S C 0.944 175.421 174.600 -0.205 0.000 0.966 250 S CA -0.053 58.133 58.200 -0.024 0.000 0.911 250 S CB -0.518 62.651 63.200 -0.052 0.000 0.780 250 S HN 0.858 nan 8.310 nan 0.000 0.514 251 E N 1.023 121.165 120.200 -0.097 0.000 2.437 251 E HA 0.179 4.528 4.350 -0.001 0.000 0.195 251 E C 0.855 177.384 176.600 -0.119 0.000 1.029 251 E CA -0.550 55.756 56.400 -0.157 0.000 0.948 251 E CB -0.694 28.979 29.700 -0.045 0.000 1.082 251 E HN 0.683 nan 8.360 nan 0.000 0.456 252 F N 1.742 121.654 119.950 -0.064 0.000 2.408 252 F HA -0.059 4.467 4.527 -0.001 0.000 0.300 252 F C 1.300 176.948 175.800 -0.253 0.000 1.090 252 F CA 0.741 58.732 58.000 -0.016 0.000 1.427 252 F CB -0.194 38.780 39.000 -0.044 0.000 1.070 252 F HN 0.004 nan 8.300 nan 0.000 0.549 253 D N -0.258 119.674 120.400 -0.779 0.000 2.388 253 D HA 0.079 4.718 4.640 -0.001 0.000 0.221 253 D C 0.074 176.088 176.300 -0.475 0.000 1.133 253 D CA -0.105 53.249 54.000 -1.077 0.000 0.831 253 D CB -0.217 39.921 40.800 -1.102 0.000 0.962 253 D HN 0.468 nan 8.370 nan 0.000 0.502 254 Q N -0.058 119.578 119.800 -0.274 0.000 2.378 254 Q HA 0.595 4.934 4.340 -0.001 0.000 0.276 254 Q C -0.395 175.586 176.000 -0.033 0.000 1.083 254 Q CA -1.216 54.503 55.803 -0.140 0.000 0.856 254 Q CB 3.049 31.698 28.738 -0.149 0.000 1.383 254 Q HN 0.115 nan 8.270 nan 0.000 0.458 255 V N -1.810 118.097 119.914 -0.012 0.000 2.960 255 V HA 0.572 4.691 4.120 -0.001 0.000 0.315 255 V C -0.345 175.765 176.094 0.027 0.000 1.087 255 V CA -1.218 61.098 62.300 0.025 0.000 0.982 255 V CB 1.032 32.877 31.823 0.036 0.000 1.039 255 V HN 0.656 nan 8.190 nan 0.000 0.437 256 L N 3.210 124.459 121.223 0.042 0.000 2.483 256 L HA 0.124 4.463 4.340 -0.001 0.000 0.276 256 L C 1.788 178.682 176.870 0.041 0.000 1.213 256 L CA -0.139 54.727 54.840 0.044 0.000 0.843 256 L CB 0.456 42.545 42.059 0.050 0.000 1.107 256 L HN 0.854 nan 8.230 nan 0.000 0.487 257 M N 1.184 120.809 119.600 0.042 0.000 2.419 257 M HA -0.078 4.401 4.480 -0.001 0.000 0.264 257 M C 1.425 177.750 176.300 0.041 0.000 1.082 257 M CA 1.505 56.832 55.300 0.044 0.000 1.119 257 M CB -0.457 32.170 32.600 0.046 0.000 1.398 257 M HN 0.652 nan 8.290 nan 0.000 0.453 258 E N 1.566 121.789 120.200 0.039 0.000 2.150 258 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 258 E C 1.149 177.768 176.600 0.032 0.000 0.985 258 E CA 1.867 58.287 56.400 0.033 0.000 0.814 258 E CB -0.057 29.661 29.700 0.029 0.000 0.752 258 E HN 0.813 nan 8.360 nan 0.000 0.466 259 D N -2.537 117.884 120.400 0.035 0.000 2.401 259 D HA 0.070 4.709 4.640 -0.001 0.000 0.269 259 D C -0.100 176.221 176.300 0.036 0.000 1.117 259 D CA -0.224 53.796 54.000 0.033 0.000 0.829 259 D CB 0.099 40.917 40.800 0.031 0.000 1.350 259 D HN -0.077 nan 8.370 nan 0.000 0.529 260 R N 0.139 120.663 120.500 0.039 0.000 3.531 260 R HA -0.178 4.161 4.340 -0.001 0.000 0.280 260 R C 0.157 176.482 176.300 0.041 0.000 1.130 260 R CA 1.015 57.140 56.100 0.042 0.000 0.757 260 R CB -2.077 28.251 30.300 0.046 0.000 1.218 260 R HN 0.461 nan 8.270 nan 0.000 0.454 261 Q N -1.628 118.196 119.800 0.040 0.000 2.485 261 Q HA 0.065 4.404 4.340 -0.001 0.000 0.228 261 Q C -0.024 176.000 176.000 0.040 0.000 0.763 261 Q CA 0.262 56.087 55.803 0.038 0.000 0.959 261 Q CB 0.717 29.474 28.738 0.032 0.000 1.314 261 Q HN 0.207 nan 8.270 nan 0.000 0.508 262 T N 3.250 117.829 114.554 0.042 0.000 2.834 262 T HA 0.070 4.419 4.350 -0.001 0.000 0.298 262 T C 0.158 174.893 174.700 0.059 0.000 0.966 262 T CA -0.118 62.010 62.100 0.047 0.000 1.141 262 T CB 0.423 69.321 68.868 0.050 0.000 0.905 262 T HN 0.113 nan 8.240 nan 0.000 0.535 263 N N 2.663 121.403 118.700 0.066 0.000 2.458 263 N HA 0.009 4.749 4.740 -0.001 0.000 0.258 263 N C 1.304 176.885 175.510 0.119 0.000 1.219 263 N CA -0.105 53.000 53.050 0.092 0.000 0.902 263 N CB 0.583 39.127 38.487 0.096 0.000 1.076 263 N HN 0.510 nan 8.380 nan 0.000 0.455 264 R N 2.022 122.589 120.500 0.112 0.000 2.096 264 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 264 R C 1.689 178.101 176.300 0.186 0.000 1.127 264 R CA 0.987 57.161 56.100 0.123 0.000 0.968 264 R CB -0.274 30.073 30.300 0.079 0.000 0.861 264 R HN 0.525 nan 8.270 nan 0.000 0.440 265 L N 0.778 122.153 121.223 0.254 0.000 2.093 265 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 265 L C 1.919 178.955 176.870 0.278 0.000 1.085 265 L CA 1.893 56.912 54.840 0.299 0.000 0.755 265 L CB -0.674 41.603 42.059 0.364 0.000 0.904 265 L HN 0.018 nan 8.230 nan 0.000 0.435 266 T N -0.515 114.217 114.554 0.296 0.000 2.652 266 T HA -0.243 4.107 4.350 -0.001 0.000 0.267 266 T C 1.717 176.507 174.700 0.151 0.000 1.039 266 T CA 1.763 63.982 62.100 0.197 0.000 1.153 266 T CB -0.173 68.767 68.868 0.120 0.000 0.863 266 T HN 0.428 nan 8.240 nan 0.000 0.428 267 E N 0.902 121.194 120.200 0.155 0.000 2.058 267 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 267 E C 2.445 179.176 176.600 0.218 0.000 0.997 267 E CA 1.424 57.917 56.400 0.154 0.000 0.801 267 E CB -0.487 29.293 29.700 0.134 0.000 0.746 267 E HN 0.258 nan 8.360 nan 0.000 0.450 268 S N -0.455 115.405 115.700 0.266 0.000 2.370 268 S HA -0.136 4.333 4.470 -0.001 0.000 0.226 268 S C 1.810 176.674 174.600 0.440 0.000 1.033 268 S CA 1.250 59.700 58.200 0.417 0.000 1.011 268 S CB -0.309 63.169 63.200 0.464 0.000 0.852 268 S HN 0.265 nan 8.310 nan 0.000 0.457 269 L N 1.463 122.784 121.223 0.164 0.000 2.046 269 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 269 L C 2.206 179.155 176.870 0.131 0.000 1.077 269 L CA 0.984 55.791 54.840 -0.054 0.000 0.747 269 L CB -0.618 41.290 42.059 -0.252 0.000 0.896 269 L HN 0.260 nan 8.230 nan 0.000 0.432 270 N N 0.231 119.017 118.700 0.143 0.000 2.166 270 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 270 N C 1.900 177.523 175.510 0.188 0.000 1.019 270 N CA 1.296 54.428 53.050 0.137 0.000 0.856 270 N CB -0.226 38.327 38.487 0.110 0.000 0.993 270 N HN 0.322 nan 8.380 nan 0.000 0.426 271 I N 0.158 120.898 120.570 0.284 0.000 2.127 271 I HA -0.289 3.880 4.170 -0.001 0.000 0.241 271 I C 2.103 178.429 176.117 0.349 0.000 1.075 271 I CA 1.094 62.619 61.300 0.375 0.000 1.334 271 I CB -0.318 38.036 38.000 0.589 0.000 1.040 271 I HN -0.017 nan 8.210 nan 0.000 0.405 272 F N 1.782 121.798 119.950 0.109 0.000 2.126 272 F HA -0.273 4.253 4.527 -0.002 0.000 0.299 272 F C 2.571 178.300 175.800 -0.119 0.000 1.096 272 F CA 2.104 59.924 58.000 -0.300 0.000 1.255 272 F CB -0.347 38.459 39.000 -0.324 0.000 0.997 272 F HN 0.096 nan 8.300 nan 0.000 0.479 273 E N -0.673 119.550 120.200 0.038 0.000 2.070 273 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 273 E C 1.974 178.519 176.600 -0.092 0.000 1.004 273 E CA 2.036 58.413 56.400 -0.038 0.000 0.805 273 E CB -0.253 29.472 29.700 0.042 0.000 0.744 273 E HN 0.416 nan 8.360 nan 0.000 0.451 274 T N 1.322 115.870 114.554 -0.009 0.000 2.777 274 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 274 T C 1.858 176.564 174.700 0.010 0.000 1.040 274 T CA 0.920 63.040 62.100 0.033 0.000 1.141 274 T CB -0.022 68.911 68.868 0.108 0.000 0.868 274 T HN 0.149 nan 8.240 nan 0.000 0.444 275 I N 0.925 121.478 120.570 -0.027 0.000 2.252 275 I HA -0.046 4.123 4.170 -0.001 0.000 0.245 275 I C 2.554 178.534 176.117 -0.228 0.000 1.102 275 I CA 0.890 62.160 61.300 -0.049 0.000 1.385 275 I CB -1.223 36.750 38.000 -0.045 0.000 1.064 275 I HN 0.108 nan 8.210 nan 0.000 0.414 276 V N 1.626 121.208 119.914 -0.553 0.000 2.626 276 V HA -0.109 4.011 4.120 -0.001 0.000 0.252 276 V C 1.365 177.314 176.094 -0.241 0.000 1.067 276 V CA 1.474 63.431 62.300 -0.571 0.000 1.081 276 V CB -0.418 30.783 31.823 -1.036 0.000 0.686 276 V HN 0.436 nan 8.190 nan 0.000 0.468 277 N N 1.437 120.042 118.700 -0.158 0.000 2.320 277 N HA 0.093 4.832 4.740 -0.001 0.000 0.237 277 N C -0.052 175.440 175.510 -0.031 0.000 1.129 277 N CA -0.002 53.003 53.050 -0.074 0.000 0.854 277 N CB -0.099 38.352 38.487 -0.060 0.000 1.083 277 N HN 0.407 nan 8.380 nan 0.000 0.504 278 N N 1.635 120.331 118.700 -0.006 0.000 2.439 278 N HA 0.155 4.894 4.740 -0.001 0.000 0.249 278 N C 1.094 176.549 175.510 -0.091 0.000 1.003 278 N CA -0.203 52.821 53.050 -0.043 0.000 0.942 278 N CB 0.878 39.319 38.487 -0.076 0.000 1.115 278 N HN 0.057 nan 8.380 nan 0.000 0.505 279 R N 1.880 122.331 120.500 -0.082 0.000 2.140 279 R HA -0.152 4.187 4.340 -0.001 0.000 0.250 279 R C 1.585 177.805 176.300 -0.134 0.000 1.150 279 R CA 1.347 57.401 56.100 -0.076 0.000 0.966 279 R CB -0.431 29.836 30.300 -0.055 0.000 0.869 279 R HN 0.400 nan 8.270 nan 0.000 0.445 280 V N 0.388 120.138 119.914 -0.274 0.000 2.527 280 V HA -0.257 3.863 4.120 -0.001 0.000 0.255 280 V C 1.623 177.463 176.094 -0.423 0.000 1.081 280 V CA 1.839 63.877 62.300 -0.435 0.000 1.092 280 V CB -0.471 30.876 31.823 -0.792 0.000 0.673 280 V HN 0.293 nan 8.190 nan 0.000 0.470 281 F N -0.451 119.416 119.950 -0.139 0.000 2.678 281 F HA 0.084 4.610 4.527 -0.002 0.000 0.305 281 F C 2.206 177.948 175.800 -0.096 0.000 1.090 281 F CA 0.270 58.182 58.000 -0.146 0.000 1.272 281 F CB -0.018 38.852 39.000 -0.216 0.000 1.060 281 F HN 0.172 nan 8.300 nan 0.000 0.576 282 S N -0.537 115.202 115.700 0.066 0.000 2.500 282 S HA -0.165 4.304 4.470 -0.001 0.000 0.239 282 S C 0.857 175.479 174.600 0.036 0.000 0.989 282 S CA 1.087 59.308 58.200 0.034 0.000 0.951 282 S CB -0.487 62.715 63.200 0.004 0.000 0.759 282 S HN 0.344 nan 8.310 nan 0.000 0.523 283 N N 0.300 119.029 118.700 0.049 0.000 2.338 283 N HA 0.401 5.140 4.740 -0.001 0.000 0.251 283 N C -1.219 174.322 175.510 0.051 0.000 1.199 283 N CA -0.079 52.995 53.050 0.040 0.000 0.879 283 N CB 1.434 39.937 38.487 0.025 0.000 1.159 283 N HN 0.190 nan 8.380 nan 0.000 0.514 284 V N -0.072 119.881 119.914 0.066 0.000 2.823 284 V HA 0.401 4.520 4.120 -0.001 0.000 0.312 284 V C -0.150 175.957 176.094 0.022 0.000 1.072 284 V CA -0.976 61.348 62.300 0.041 0.000 0.937 284 V CB 2.185 34.042 31.823 0.056 0.000 1.013 284 V HN 0.023 nan 8.190 nan 0.000 0.430 285 S N 4.905 120.611 115.700 0.009 0.000 2.494 285 S HA 0.402 4.871 4.470 -0.001 0.000 0.312 285 S C -0.093 174.520 174.600 0.020 0.000 1.121 285 S CA -0.304 57.924 58.200 0.047 0.000 1.068 285 S CB -0.402 62.800 63.200 0.004 0.000 1.141 285 S HN 0.408 nan 8.310 nan 0.000 0.527 286 I N 4.692 125.293 120.570 0.053 0.000 2.337 286 I HA 0.295 4.464 4.170 -0.001 0.000 0.291 286 I C 0.107 176.305 176.117 0.135 0.000 1.046 286 I CA 0.005 61.317 61.300 0.020 0.000 1.324 286 I CB 0.037 38.027 38.000 -0.017 0.000 1.409 286 I HN 0.477 nan 8.210 nan 0.000 0.494 287 I N 6.853 127.453 120.570 0.050 0.000 2.406 287 I HA 0.266 4.435 4.170 -0.001 0.000 0.290 287 I C -0.340 175.759 176.117 -0.030 0.000 0.999 287 I CA -0.943 60.399 61.300 0.071 0.000 1.124 287 I CB 2.286 40.280 38.000 -0.011 0.000 1.289 287 I HN 0.303 nan 8.210 nan 0.000 0.441 288 L N 7.059 128.326 121.223 0.073 0.000 2.292 288 L HA 0.483 4.822 4.340 -0.001 0.000 0.284 288 L C -1.233 175.774 176.870 0.229 0.000 1.065 288 L CA 0.277 55.113 54.840 -0.008 0.000 0.806 288 L CB 0.561 42.490 42.059 -0.217 0.000 1.175 288 L HN 0.236 nan 8.230 nan 0.000 0.431 289 F N 6.050 125.914 119.950 -0.143 0.000 2.382 289 F HA 0.379 4.905 4.527 -0.002 0.000 0.361 289 F C -0.283 175.408 175.800 -0.182 0.000 1.109 289 F CA -1.083 56.824 58.000 -0.154 0.000 1.031 289 F CB 1.189 40.077 39.000 -0.186 0.000 1.234 289 F HN 0.236 nan 8.300 nan 0.000 0.445 290 L N 4.378 125.587 121.223 -0.024 0.000 2.358 290 L HA 0.205 4.544 4.340 -0.001 0.000 0.274 290 L C 0.459 177.362 176.870 0.054 0.000 1.136 290 L CA -0.311 54.522 54.840 -0.012 0.000 0.970 290 L CB -0.088 42.009 42.059 0.063 0.000 1.314 290 L HN 0.478 nan 8.230 nan 0.000 0.427 291 N N 2.728 121.449 118.700 0.035 0.000 2.364 291 N HA 0.113 4.852 4.740 -0.001 0.000 0.264 291 N C 0.190 175.721 175.510 0.035 0.000 1.263 291 N CA -0.142 52.921 53.050 0.021 0.000 0.959 291 N CB 0.531 39.026 38.487 0.014 0.000 1.204 291 N HN 0.336 nan 8.380 nan 0.000 0.550 292 K N -1.410 118.998 120.400 0.014 0.000 3.071 292 K HA -0.200 4.119 4.320 -0.001 0.000 0.265 292 K C 0.416 177.031 176.600 0.025 0.000 1.060 292 K CA 0.751 57.042 56.287 0.008 0.000 0.767 292 K CB -2.010 30.491 32.500 0.003 0.000 1.241 292 K HN 0.580 nan 8.250 nan 0.000 0.486 293 T N 1.101 115.680 114.554 0.041 0.000 2.788 293 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 293 T C 1.642 176.356 174.700 0.024 0.000 1.044 293 T CA 1.762 63.895 62.100 0.055 0.000 1.139 293 T CB -0.203 68.717 68.868 0.086 0.000 0.867 293 T HN 0.590 nan 8.240 nan 0.000 0.454 294 D N 1.653 122.057 120.400 0.007 0.000 2.117 294 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 294 D C 2.077 178.377 176.300 0.000 0.000 0.987 294 D CA 0.992 54.990 54.000 -0.004 0.000 0.829 294 D CB -0.719 40.067 40.800 -0.023 0.000 0.961 294 D HN 0.359 nan 8.370 nan 0.000 0.460 295 L N -0.445 120.776 121.223 -0.003 0.000 2.156 295 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 295 L C 2.620 179.491 176.870 0.002 0.000 1.095 295 L CA 0.316 55.153 54.840 -0.006 0.000 0.770 295 L CB -0.289 41.758 42.059 -0.021 0.000 0.914 295 L HN 0.073 nan 8.230 nan 0.000 0.439 296 L N 0.040 121.277 121.223 0.023 0.000 2.156 296 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 296 L C 2.349 179.252 176.870 0.056 0.000 1.095 296 L CA 1.624 56.499 54.840 0.059 0.000 0.770 296 L CB -0.422 41.689 42.059 0.087 0.000 0.914 296 L HN 0.217 nan 8.230 nan 0.000 0.439 297 E N -0.533 119.686 120.200 0.031 0.000 2.106 297 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 297 E C 1.911 178.532 176.600 0.035 0.000 0.984 297 E CA 1.369 57.784 56.400 0.025 0.000 0.806 297 E CB -0.014 29.692 29.700 0.010 0.000 0.750 297 E HN 0.654 nan 8.360 nan 0.000 0.458 298 E N 0.302 120.520 120.200 0.031 0.000 2.072 298 E HA -0.166 4.183 4.350 -0.001 0.000 0.190 298 E C 2.050 178.677 176.600 0.045 0.000 0.982 298 E CA 0.754 57.175 56.400 0.035 0.000 0.803 298 E CB -0.002 29.717 29.700 0.031 0.000 0.755 298 E HN 0.105 nan 8.360 nan 0.000 0.453 299 K N 1.255 121.677 120.400 0.036 0.000 2.057 299 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 299 K C 2.153 178.829 176.600 0.127 0.000 1.050 299 K CA 1.331 57.640 56.287 0.035 0.000 0.935 299 K CB -0.011 32.456 32.500 -0.056 0.000 0.715 299 K HN 0.103 nan 8.250 nan 0.000 0.439 300 V N -0.436 119.568 119.914 0.149 0.000 3.186 300 V HA -0.149 3.970 4.120 -0.001 0.000 0.270 300 V C 1.610 177.824 176.094 0.200 0.000 1.149 300 V CA 1.225 63.611 62.300 0.142 0.000 1.160 300 V CB -0.413 31.438 31.823 0.046 0.000 0.758 300 V HN 0.282 nan 8.190 nan 0.000 0.516 301 Q N 0.755 120.659 119.800 0.174 0.000 2.354 301 Q HA 0.143 4.482 4.340 -0.001 0.000 0.203 301 Q C 2.242 178.344 176.000 0.170 0.000 0.933 301 Q CA 1.687 57.595 55.803 0.175 0.000 0.901 301 Q CB 0.716 29.505 28.738 0.084 0.000 1.007 301 Q HN 0.832 nan 8.270 nan 0.000 0.495 302 V N -3.092 116.916 119.914 0.156 0.000 3.645 302 V HA 0.263 4.382 4.120 -0.001 0.000 0.275 302 V C 0.642 176.836 176.094 0.166 0.000 1.356 302 V CA -0.165 62.208 62.300 0.120 0.000 1.051 302 V CB 0.713 32.574 31.823 0.063 0.000 0.828 302 V HN -0.100 nan 8.190 nan 0.000 0.441 303 V N -0.361 119.687 119.914 0.225 0.000 3.007 303 V HA 0.718 4.837 4.120 -0.001 0.000 0.311 303 V C -0.267 175.981 176.094 0.256 0.000 1.120 303 V CA -0.079 62.378 62.300 0.262 0.000 0.980 303 V CB 1.414 33.375 31.823 0.229 0.000 1.033 303 V HN 0.248 nan 8.190 nan 0.000 0.429 304 S N 1.715 117.536 115.700 0.203 0.000 2.442 304 S HA 0.477 4.946 4.470 -0.001 0.000 0.297 304 S C 0.661 175.240 174.600 -0.035 0.000 1.131 304 S CA -0.585 57.559 58.200 -0.093 0.000 1.092 304 S CB 1.011 64.173 63.200 -0.064 0.000 0.998 304 S HN 0.852 nan 8.310 nan 0.000 0.478 305 I N 4.367 124.601 120.570 -0.559 0.000 3.001 305 I HA 0.043 4.212 4.170 -0.001 0.000 0.268 305 I C 1.968 177.906 176.117 -0.298 0.000 1.267 305 I CA 0.713 61.543 61.300 -0.783 0.000 1.472 305 I CB -0.057 37.001 38.000 -1.571 0.000 1.089 305 I HN 0.578 nan 8.210 nan 0.000 0.468 306 K N 0.806 121.032 120.400 -0.291 0.000 2.288 306 K HA -0.109 4.210 4.320 -0.001 0.000 0.201 306 K C 1.128 177.732 176.600 0.007 0.000 1.048 306 K CA 0.949 57.190 56.287 -0.077 0.000 0.956 306 K CB -0.172 32.319 32.500 -0.015 0.000 0.746 306 K HN 0.432 nan 8.250 nan 0.000 0.461 307 D N -0.729 119.676 120.400 0.009 0.000 2.348 307 D HA -0.099 4.540 4.640 -0.001 0.000 0.216 307 D C 1.031 177.137 176.300 -0.324 0.000 0.970 307 D CA 0.825 54.736 54.000 -0.149 0.000 0.889 307 D CB 0.152 40.818 40.800 -0.225 0.000 0.912 307 D HN 0.278 nan 8.370 nan 0.000 0.524 308 Y N -1.367 118.987 120.300 0.090 0.000 2.638 308 Y HA 0.207 4.756 4.550 -0.001 0.000 0.275 308 Y C 0.357 176.196 175.900 -0.100 0.000 1.122 308 Y CA -0.170 57.971 58.100 0.068 0.000 1.266 308 Y CB 0.544 39.175 38.460 0.285 0.000 1.317 308 Y HN -0.243 nan 8.280 nan 0.000 0.501 309 F N 0.607 120.649 119.950 0.153 0.000 2.460 309 F HA 0.366 4.892 4.527 -0.002 0.000 0.341 309 F C 0.408 176.232 175.800 0.040 0.000 1.130 309 F CA -0.972 57.106 58.000 0.131 0.000 0.962 309 F CB 1.296 40.432 39.000 0.227 0.000 1.171 309 F HN -0.181 nan 8.300 nan 0.000 0.436 310 L N 1.563 122.874 121.223 0.146 0.000 2.341 310 L HA 0.011 4.350 4.340 -0.001 0.000 0.214 310 L C 1.317 178.241 176.870 0.090 0.000 1.115 310 L CA 0.574 55.464 54.840 0.084 0.000 0.820 310 L CB -0.243 41.837 42.059 0.036 0.000 0.944 310 L HN 0.494 nan 8.230 nan 0.000 0.452 311 E N 0.370 120.670 120.200 0.166 0.000 2.472 311 E HA -0.127 4.222 4.350 -0.001 0.000 0.200 311 E C 0.354 176.968 176.600 0.023 0.000 1.046 311 E CA 0.191 56.686 56.400 0.158 0.000 0.871 311 E CB -0.428 29.458 29.700 0.309 0.000 0.806 311 E HN 0.267 nan 8.360 nan 0.000 0.533 312 F N 3.007 122.740 119.950 -0.361 0.000 2.504 312 F HA 0.079 4.605 4.527 -0.001 0.000 0.369 312 F C 0.396 175.959 175.800 -0.395 0.000 1.082 312 F CA -0.574 56.923 58.000 -0.838 0.000 1.216 312 F CB 0.445 38.778 39.000 -1.113 0.000 1.108 312 F HN -0.091 nan 8.300 nan 0.000 0.554 313 E N 5.236 124.717 120.200 -1.198 0.000 2.266 313 E HA 0.776 5.126 4.350 -0.001 0.000 0.268 313 E C -0.249 175.676 176.600 -1.125 0.000 0.879 313 E CA -0.841 55.065 56.400 -0.823 0.000 0.762 313 E CB 1.943 31.416 29.700 -0.380 0.000 1.199 313 E HN 0.988 nan 8.360 nan 0.000 0.422 314 G N 1.916 110.331 108.800 -0.641 0.000 2.298 314 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.309 314 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.309 314 G C -1.679 173.200 174.900 -0.036 0.000 1.279 314 G CA -0.441 44.443 45.100 -0.359 0.000 1.042 314 G HN 0.662 nan 8.290 nan 0.000 0.480 315 D N 0.811 121.270 120.400 0.098 0.000 2.396 315 D HA 0.580 5.219 4.640 -0.001 0.000 0.225 315 D C -0.939 175.476 176.300 0.192 0.000 1.121 315 D CA -2.182 51.910 54.000 0.152 0.000 0.853 315 D CB 1.560 42.417 40.800 0.096 0.000 1.043 315 D HN 0.000 nan 8.370 nan 0.000 0.500 316 P HA -0.131 nan 4.420 nan 0.000 0.218 316 P C 0.029 177.017 177.300 -0.519 0.000 1.146 316 P CA 1.304 64.151 63.100 -0.422 0.000 0.813 316 P CB 0.084 31.447 31.700 -0.562 0.000 0.778 317 H N -3.002 116.063 119.070 -0.008 0.000 2.505 317 H HA 0.271 4.826 4.556 -0.002 0.000 0.289 317 H C 0.022 175.355 175.328 0.008 0.000 1.052 317 H CA -0.408 55.639 56.048 -0.002 0.000 1.156 317 H CB -0.466 29.303 29.762 0.011 0.000 1.507 317 H HN 0.112 nan 8.280 nan 0.000 0.548 318 C N 1.292 120.630 119.300 0.063 0.000 2.271 318 C HA 0.209 4.668 4.460 -0.001 0.000 0.323 318 C C 1.839 176.839 174.990 0.016 0.000 1.245 318 C CA -0.989 58.059 59.018 0.050 0.000 1.548 318 C CB -1.246 26.528 27.740 0.057 0.000 2.214 318 C HN 0.615 nan 8.230 nan 0.000 0.477 319 L N 5.310 126.533 121.223 -0.001 0.000 2.034 319 L HA -0.146 4.193 4.340 -0.001 0.000 0.217 319 L C 2.652 179.483 176.870 -0.065 0.000 1.077 319 L CA 2.381 57.200 54.840 -0.035 0.000 0.769 319 L CB -0.882 41.150 42.059 -0.045 0.000 0.890 319 L HN 0.887 nan 8.230 nan 0.000 0.435 320 R N -0.912 119.550 120.500 -0.064 0.000 2.105 320 R HA -0.197 4.142 4.340 -0.001 0.000 0.239 320 R C 1.892 178.182 176.300 -0.017 0.000 1.135 320 R CA 1.928 57.979 56.100 -0.082 0.000 0.967 320 R CB -0.291 29.977 30.300 -0.053 0.000 0.861 320 R HN 0.468 nan 8.270 nan 0.000 0.442 321 D N -0.618 119.808 120.400 0.043 0.000 2.144 321 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 321 D C 1.830 178.293 176.300 0.272 0.000 0.978 321 D CA 0.958 55.033 54.000 0.126 0.000 0.833 321 D CB 0.127 41.023 40.800 0.161 0.000 0.961 321 D HN 0.045 nan 8.370 nan 0.000 0.470 322 V N 0.488 120.508 119.914 0.177 0.000 2.307 322 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 322 V C 2.342 178.535 176.094 0.165 0.000 1.045 322 V CA 1.534 63.910 62.300 0.127 0.000 1.024 322 V CB -0.533 31.218 31.823 -0.121 0.000 0.651 322 V HN 0.199 nan 8.190 nan 0.000 0.449 323 Q N 0.006 119.835 119.800 0.048 0.000 2.061 323 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 323 Q C 2.347 178.433 176.000 0.143 0.000 0.984 323 Q CA 1.740 57.566 55.803 0.038 0.000 0.846 323 Q CB -0.259 28.259 28.738 -0.367 0.000 0.902 323 Q HN 0.579 nan 8.270 nan 0.000 0.421 324 K N -0.171 120.298 120.400 0.114 0.000 2.209 324 K HA -0.160 4.159 4.320 -0.001 0.000 0.204 324 K C 1.828 178.508 176.600 0.133 0.000 1.048 324 K CA 1.063 57.422 56.287 0.120 0.000 0.940 324 K CB -0.167 32.385 32.500 0.087 0.000 0.729 324 K HN 0.137 nan 8.250 nan 0.000 0.451 325 F N 1.654 121.637 119.950 0.056 0.000 2.128 325 F HA -0.086 4.440 4.527 -0.002 0.000 0.295 325 F C 1.652 177.466 175.800 0.023 0.000 1.100 325 F CA 1.104 59.135 58.000 0.052 0.000 1.260 325 F CB -0.261 38.872 39.000 0.222 0.000 1.009 325 F HN -0.144 nan 8.300 nan 0.000 0.476 326 L N -0.449 120.718 121.223 -0.093 0.000 2.012 326 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 326 L C 2.456 179.326 176.870 -0.000 0.000 1.073 326 L CA 1.279 56.042 54.840 -0.129 0.000 0.748 326 L CB -1.029 41.090 42.059 0.100 0.000 0.891 326 L HN 0.016 nan 8.230 nan 0.000 0.431 327 V N -0.448 119.460 119.914 -0.010 0.000 2.392 327 V HA -0.255 3.864 4.120 -0.001 0.000 0.249 327 V C 2.546 178.573 176.094 -0.113 0.000 1.059 327 V CA 1.635 63.859 62.300 -0.126 0.000 1.051 327 V CB -0.440 31.197 31.823 -0.309 0.000 0.658 327 V HN 0.430 nan 8.190 nan 0.000 0.455 328 E N -0.836 119.287 120.200 -0.129 0.000 2.152 328 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 328 E C 2.260 178.745 176.600 -0.192 0.000 0.983 328 E CA 1.370 57.694 56.400 -0.127 0.000 0.818 328 E CB -0.325 29.327 29.700 -0.079 0.000 0.758 328 E HN 0.648 nan 8.360 nan 0.000 0.467 329 C N 0.131 119.213 119.300 -0.364 0.000 2.432 329 C HA -0.116 4.343 4.460 -0.001 0.000 0.277 329 C C 2.473 177.232 174.990 -0.385 0.000 1.249 329 C CA 0.415 59.160 59.018 -0.455 0.000 1.725 329 C CB -1.362 25.936 27.740 -0.737 0.000 2.028 329 C HN 0.336 nan 8.230 nan 0.000 0.477 330 F N 0.949 120.731 119.950 -0.281 0.000 2.102 330 F HA -0.134 4.392 4.527 -0.002 0.000 0.298 330 F C 2.688 178.413 175.800 -0.126 0.000 1.105 330 F CA 1.567 59.365 58.000 -0.337 0.000 1.239 330 F CB -0.568 38.035 39.000 -0.660 0.000 0.991 330 F HN 0.117 nan 8.300 nan 0.000 0.474 331 R N -0.129 120.389 120.500 0.031 0.000 2.105 331 R HA -0.131 4.208 4.340 -0.001 0.000 0.239 331 R C 2.413 178.743 176.300 0.049 0.000 1.135 331 R CA 1.194 57.324 56.100 0.050 0.000 0.967 331 R CB -1.034 29.260 30.300 -0.011 0.000 0.861 331 R HN 0.390 nan 8.270 nan 0.000 0.442 332 G N 0.448 109.248 108.800 0.000 0.000 2.598 332 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.215 332 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.215 332 G C 1.219 176.130 174.900 0.018 0.000 1.131 332 G CA 0.113 45.211 45.100 -0.003 0.000 0.785 332 G HN 0.078 nan 8.290 nan 0.000 0.539 333 K N 0.515 120.952 120.400 0.061 0.000 2.296 333 K HA 0.073 4.392 4.320 -0.001 0.000 0.200 333 K C 1.116 177.744 176.600 0.046 0.000 1.048 333 K CA 0.036 56.366 56.287 0.073 0.000 0.966 333 K CB 0.033 32.636 32.500 0.172 0.000 0.754 333 K HN 0.310 nan 8.250 nan 0.000 0.466 334 R N 1.205 121.741 120.500 0.060 0.000 2.489 334 R HA 0.116 4.455 4.340 -0.001 0.000 0.287 334 R C 1.238 177.537 176.300 -0.002 0.000 1.053 334 R CA 0.092 56.196 56.100 0.007 0.000 1.036 334 R CB 0.466 30.779 30.300 0.023 0.000 0.966 334 R HN 0.061 nan 8.270 nan 0.000 0.432 335 R N 0.819 121.309 120.500 -0.016 0.000 2.161 335 R HA 0.033 4.373 4.340 -0.001 0.000 0.213 335 R C 0.123 176.418 176.300 -0.010 0.000 1.055 335 R CA 0.838 56.932 56.100 -0.010 0.000 0.996 335 R CB 0.267 30.560 30.300 -0.012 0.000 0.901 335 R HN 0.625 nan 8.270 nan 0.000 0.456 342 L N 2.240 123.348 121.223 -0.193 0.000 2.334 342 L HA 0.341 4.680 4.340 -0.001 0.000 0.286 342 L C -0.435 176.414 176.870 -0.035 0.000 1.108 342 L CA -0.589 54.191 54.840 -0.101 0.000 0.875 342 L CB -0.432 41.627 42.059 -0.000 0.000 1.246 342 L HN 0.037 nan 8.230 nan 0.000 0.439 343 Y N 5.430 125.773 120.300 0.072 0.000 2.620 343 Y HA 0.324 4.873 4.550 -0.001 0.000 0.330 343 Y C 0.846 176.788 175.900 0.070 0.000 1.186 343 Y CA 0.192 58.314 58.100 0.038 0.000 1.467 343 Y CB -0.021 38.466 38.460 0.044 0.000 1.262 343 Y HN 0.642 nan 8.280 nan 0.000 0.550 344 H N 1.124 120.190 119.070 -0.006 0.000 3.042 344 H HA 0.530 5.085 4.556 -0.002 0.000 0.346 344 H C -1.770 173.291 175.328 -0.444 0.000 1.294 344 H CA -0.931 55.030 56.048 -0.145 0.000 1.141 344 H CB 1.639 31.237 29.762 -0.274 0.000 1.872 344 H HN 0.723 nan 8.280 nan 0.000 0.541 345 H N 1.290 120.211 119.070 -0.248 0.000 2.961 345 H HA 0.276 4.831 4.556 -0.001 0.000 0.371 345 H C -1.158 173.805 175.328 -0.609 0.000 1.190 345 H CA -0.556 55.212 56.048 -0.466 0.000 1.138 345 H CB 2.112 31.647 29.762 -0.378 0.000 1.816 345 H HN 0.397 nan 8.280 nan 0.000 0.551 346 F N 1.703 121.685 119.950 0.053 0.000 2.391 346 F HA 0.283 4.809 4.527 -0.002 0.000 0.359 346 F C 1.055 176.813 175.800 -0.071 0.000 1.122 346 F CA -0.480 57.525 58.000 0.008 0.000 1.120 346 F CB 1.440 40.459 39.000 0.031 0.000 1.142 346 F HN 0.338 nan 8.300 nan 0.000 0.483 347 T N -0.966 113.581 114.554 -0.012 0.000 2.930 347 T HA 0.665 5.014 4.350 -0.001 0.000 0.290 347 T C -0.385 174.295 174.700 -0.034 0.000 1.052 347 T CA -0.735 61.304 62.100 -0.102 0.000 1.017 347 T CB 1.922 70.605 68.868 -0.308 0.000 1.137 347 T HN 0.387 nan 8.240 nan 0.000 0.511 348 T N 1.641 116.166 114.554 -0.048 0.000 3.209 348 T HA 0.552 4.901 4.350 -0.001 0.000 0.366 348 T C 1.278 175.951 174.700 -0.044 0.000 1.293 348 T CA -0.135 61.942 62.100 -0.037 0.000 1.417 348 T CB 0.288 69.134 68.868 -0.036 0.000 1.013 348 T HN 0.911 nan 8.240 nan 0.000 0.572 349 A N 2.173 124.979 122.820 -0.022 0.000 2.139 349 A HA -0.052 4.267 4.320 -0.001 0.000 0.221 349 A C 1.888 179.444 177.584 -0.046 0.000 1.159 349 A CA 1.261 53.307 52.037 0.015 0.000 0.662 349 A CB -0.791 18.255 19.000 0.077 0.000 0.796 349 A HN 0.915 nan 8.150 nan 0.000 0.463 350 I N -3.839 116.677 120.570 -0.090 0.000 3.684 350 I HA 0.156 4.325 4.170 -0.001 0.000 0.304 350 I C 0.389 176.419 176.117 -0.145 0.000 1.278 350 I CA 0.048 61.260 61.300 -0.147 0.000 1.272 350 I CB -0.067 37.810 38.000 -0.204 0.000 1.029 350 I HN 0.176 nan 8.210 nan 0.000 0.458 351 N N 1.769 120.406 118.700 -0.106 0.000 2.558 351 N HA 0.151 4.891 4.740 -0.001 0.000 0.242 351 N C 0.584 176.041 175.510 -0.088 0.000 0.979 351 N CA -0.034 52.959 53.050 -0.096 0.000 0.931 351 N CB 1.298 39.741 38.487 -0.074 0.000 1.122 351 N HN 0.040 nan 8.380 nan 0.000 0.508 352 T N 2.051 116.543 114.554 -0.103 0.000 2.653 352 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 352 T C 1.361 176.008 174.700 -0.088 0.000 1.035 352 T CA 1.314 63.349 62.100 -0.109 0.000 1.154 352 T CB 0.112 68.912 68.868 -0.114 0.000 0.862 352 T HN 0.527 nan 8.240 nan 0.000 0.441 353 E N 1.119 121.277 120.200 -0.071 0.000 2.051 353 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 353 E C 2.249 178.821 176.600 -0.047 0.000 0.991 353 E CA 0.679 57.047 56.400 -0.055 0.000 0.799 353 E CB -0.720 28.954 29.700 -0.044 0.000 0.748 353 E HN 0.528 nan 8.360 nan 0.000 0.449 354 N N 0.934 119.605 118.700 -0.048 0.000 2.069 354 N HA -0.162 4.577 4.740 -0.001 0.000 0.191 354 N C 1.733 177.210 175.510 -0.055 0.000 1.031 354 N CA 1.229 54.251 53.050 -0.046 0.000 0.852 354 N CB 0.029 38.488 38.487 -0.046 0.000 1.018 354 N HN 0.054 nan 8.380 nan 0.000 0.423 355 I N 1.491 122.034 120.570 -0.045 0.000 2.394 355 I HA -0.137 4.032 4.170 -0.001 0.000 0.251 355 I C 2.626 178.752 176.117 0.014 0.000 1.136 355 I CA 0.644 61.945 61.300 0.001 0.000 1.425 355 I CB -1.300 36.707 38.000 0.012 0.000 1.079 355 I HN 0.269 nan 8.210 nan 0.000 0.425 356 R N 1.250 121.729 120.500 -0.035 0.000 2.080 356 R HA -0.167 4.173 4.340 -0.001 0.000 0.236 356 R C 2.385 178.697 176.300 0.020 0.000 1.137 356 R CA 1.532 57.614 56.100 -0.029 0.000 0.943 356 R CB -0.189 30.075 30.300 -0.061 0.000 0.846 356 R HN 0.296 nan 8.270 nan 0.000 0.431 357 L N 0.165 121.382 121.223 -0.010 0.000 2.056 357 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 357 L C 2.518 179.352 176.870 -0.060 0.000 1.078 357 L CA 0.850 55.678 54.840 -0.020 0.000 0.749 357 L CB -0.468 41.578 42.059 -0.022 0.000 0.901 357 L HN 0.095 nan 8.230 nan 0.000 0.433 358 V N -0.360 119.488 119.914 -0.110 0.000 2.295 358 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 358 V C 2.282 178.317 176.094 -0.099 0.000 1.049 358 V CA 1.911 64.025 62.300 -0.309 0.000 1.024 358 V CB -0.583 30.988 31.823 -0.419 0.000 0.648 358 V HN 0.295 nan 8.190 nan 0.000 0.447 359 F N 1.072 121.019 119.950 -0.005 0.000 2.259 359 F HA -0.076 4.450 4.527 -0.001 0.000 0.298 359 F C 2.523 178.368 175.800 0.075 0.000 1.088 359 F CA 1.671 59.754 58.000 0.139 0.000 1.358 359 F CB -0.336 38.792 39.000 0.214 0.000 1.040 359 F HN -0.039 nan 8.300 nan 0.000 0.505 360 R N 0.278 120.802 120.500 0.039 0.000 2.117 360 R HA -0.231 4.108 4.340 -0.001 0.000 0.243 360 R C 1.918 178.151 176.300 -0.112 0.000 1.143 360 R CA 2.166 58.240 56.100 -0.042 0.000 0.968 360 R CB -0.613 29.695 30.300 0.013 0.000 0.863 360 R HN 0.364 nan 8.270 nan 0.000 0.444 361 D N -1.277 119.061 120.400 -0.102 0.000 2.213 361 D HA -0.061 4.578 4.640 -0.001 0.000 0.205 361 D C 1.641 177.887 176.300 -0.090 0.000 0.961 361 D CA 0.697 54.656 54.000 -0.068 0.000 0.853 361 D CB 0.309 41.095 40.800 -0.023 0.000 0.967 361 D HN 0.085 nan 8.370 nan 0.000 0.496 362 V N 0.704 120.531 119.914 -0.145 0.000 2.427 362 V HA -0.174 3.945 4.120 -0.001 0.000 0.248 362 V C 2.456 178.398 176.094 -0.253 0.000 1.051 362 V CA 1.561 63.784 62.300 -0.128 0.000 1.048 362 V CB -0.554 31.287 31.823 0.030 0.000 0.666 362 V HN 0.250 nan 8.190 nan 0.000 0.456 363 K N 0.411 120.534 120.400 -0.462 0.000 2.032 363 K HA -0.254 4.065 4.320 -0.001 0.000 0.209 363 K C 1.721 178.213 176.600 -0.179 0.000 1.048 363 K CA 2.151 58.212 56.287 -0.376 0.000 0.927 363 K CB -0.266 31.953 32.500 -0.469 0.000 0.712 363 K HN 0.524 nan 8.250 nan 0.000 0.441 364 D N -0.410 119.906 120.400 -0.139 0.000 2.269 364 D HA -0.079 4.560 4.640 -0.001 0.000 0.208 364 D C 1.612 177.903 176.300 -0.014 0.000 0.963 364 D CA 1.025 54.989 54.000 -0.059 0.000 0.864 364 D CB -0.095 40.719 40.800 0.022 0.000 0.936 364 D HN 0.277 nan 8.370 nan 0.000 0.505 365 T N 0.901 115.406 114.554 -0.082 0.000 2.937 365 T HA 0.093 4.442 4.350 -0.001 0.000 0.260 365 T C 2.241 176.852 174.700 -0.149 0.000 1.051 365 T CA 0.169 62.182 62.100 -0.145 0.000 1.141 365 T CB 0.181 68.854 68.868 -0.325 0.000 0.879 365 T HN 0.126 nan 8.240 nan 0.000 0.459 366 I N 0.776 121.266 120.570 -0.132 0.000 2.286 366 I HA -0.043 4.126 4.170 -0.001 0.000 0.245 366 I C 2.134 178.198 176.117 -0.088 0.000 1.104 366 I CA 1.031 62.273 61.300 -0.096 0.000 1.397 366 I CB -0.301 37.668 38.000 -0.052 0.000 1.072 366 I HN 0.171 nan 8.210 nan 0.000 0.417 367 L N -0.287 120.862 121.223 -0.122 0.000 2.141 367 L HA -0.131 4.209 4.340 -0.001 0.000 0.209 367 L C 1.346 178.080 176.870 -0.226 0.000 1.094 367 L CA 0.852 55.576 54.840 -0.193 0.000 0.763 367 L CB -0.480 41.416 42.059 -0.272 0.000 0.908 367 L HN 0.323 nan 8.230 nan 0.000 0.437 368 H N 0.000 119.047 119.070 -0.038 0.000 2.539 368 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 368 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 368 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 368 H HN 0.000 nan 8.280 nan 0.000 0.496