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 3bff_1_C DATA FIRST_RESID 26 DATA SEQUENCE VQQVQKKLAA LEKQSGGRLG VALINTADNS QVXLYRADER FAMcSTSKVM DATA SEQUENCE TAAAVLKQSE THDGILQQKM TIKKADLTNW NPVTEKYVGN TMTLAELSAA DATA SEQUENCE TLQYSDNTAM NKLLAHLGGP GNVTAFARSI GDTTFRLDRK EPELNTAIPG DATA SEQUENCE DERDTTSPLA MAKSLRKLTL GDALAGPQRA QLVDWLKGNT TGGQSIRAGL DATA SEQUENCE PAHWVVGDKT GAcXDYGTTN DIAVIWPXED RAPLVLVTYF TQPQQDAKWR DATA SEQUENCE KDVLAAAAKI VTEGK 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.108 176.094 0.024 0.000 1.182 26 V CA 0.000 62.311 62.300 0.018 0.000 1.235 26 V CB 0.000 31.832 31.823 0.015 0.000 1.184 27 Q N -0.423 119.391 119.800 0.024 0.000 2.378 27 Q HA -0.020 4.317 4.340 -0.005 0.000 0.205 27 Q C 1.790 177.807 176.000 0.028 0.000 0.954 27 Q CA 1.725 57.546 55.803 0.030 0.000 0.901 27 Q CB 0.067 28.821 28.738 0.026 0.000 0.981 27 Q HN 0.853 nan 8.270 nan 0.000 0.483 28 Q N -0.227 119.585 119.800 0.020 0.000 2.172 28 Q HA -0.094 4.243 4.340 -0.005 0.000 0.200 28 Q C 2.119 178.124 176.000 0.009 0.000 0.964 28 Q CA 1.051 56.862 55.803 0.013 0.000 0.855 28 Q CB 0.141 28.885 28.738 0.009 0.000 0.918 28 Q HN 0.189 nan 8.270 nan 0.000 0.444 29 V N 1.048 120.969 119.914 0.012 0.000 2.358 29 V HA -0.241 3.877 4.120 -0.005 0.000 0.246 29 V C 2.256 178.355 176.094 0.007 0.000 1.047 29 V CA 1.524 63.826 62.300 0.003 0.000 1.035 29 V CB -0.421 31.408 31.823 0.011 0.000 0.658 29 V HN 0.350 nan 8.190 nan 0.000 0.452 30 Q N 0.594 120.420 119.800 0.044 0.000 2.119 30 Q HA -0.209 4.128 4.340 -0.005 0.000 0.201 30 Q C 2.337 178.384 176.000 0.077 0.000 0.972 30 Q CA 1.929 57.790 55.803 0.097 0.000 0.847 30 Q CB -0.389 28.420 28.738 0.118 0.000 0.903 30 Q HN 0.840 nan 8.270 nan 0.000 0.433 31 K N 0.519 120.947 120.400 0.046 0.000 2.057 31 K HA -0.096 4.221 4.320 -0.005 0.000 0.206 31 K C 1.876 178.477 176.600 0.001 0.000 1.050 31 K CA 1.080 57.388 56.287 0.035 0.000 0.935 31 K CB -0.175 32.341 32.500 0.026 0.000 0.715 31 K HN -0.027 nan 8.250 nan 0.000 0.439 32 K N 0.917 121.304 120.400 -0.021 0.000 2.097 32 K HA -0.024 4.293 4.320 -0.005 0.000 0.206 32 K C 2.216 178.754 176.600 -0.104 0.000 1.049 32 K CA 1.293 57.550 56.287 -0.049 0.000 0.933 32 K CB -0.189 32.283 32.500 -0.046 0.000 0.717 32 K HN 0.146 nan 8.250 nan 0.000 0.442 33 L N 0.377 121.502 121.223 -0.163 0.000 2.093 33 L HA -0.147 4.190 4.340 -0.005 0.000 0.208 33 L C 2.576 179.192 176.870 -0.423 0.000 1.085 33 L CA 0.982 55.595 54.840 -0.377 0.000 0.755 33 L CB -0.528 41.177 42.059 -0.591 0.000 0.904 33 L HN 0.197 nan 8.230 nan 0.000 0.435 34 A N 0.034 122.747 122.820 -0.177 0.000 1.898 34 A HA -0.131 4.186 4.320 -0.005 0.000 0.216 34 A C 2.522 180.117 177.584 0.019 0.000 1.181 34 A CA 1.625 53.687 52.037 0.043 0.000 0.620 34 A CB -0.619 18.485 19.000 0.173 0.000 0.819 34 A HN 0.387 nan 8.150 nan 0.000 0.442 35 A N -0.454 122.359 122.820 -0.012 0.000 1.898 35 A HA 0.001 4.318 4.320 -0.005 0.000 0.216 35 A C 2.121 179.691 177.584 -0.022 0.000 1.181 35 A CA 1.681 53.715 52.037 -0.005 0.000 0.620 35 A CB -0.613 18.380 19.000 -0.012 0.000 0.819 35 A HN 0.697 nan 8.150 nan 0.000 0.442 36 L N 0.264 121.447 121.223 -0.067 0.000 2.017 36 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 36 L C 2.264 179.106 176.870 -0.047 0.000 1.073 36 L CA 2.795 57.586 54.840 -0.083 0.000 0.745 36 L CB -0.773 41.203 42.059 -0.138 0.000 0.894 36 L HN 0.617 nan 8.230 nan 0.000 0.432 37 E N -0.393 119.790 120.200 -0.028 0.000 2.058 37 E HA -0.326 4.022 4.350 -0.005 0.000 0.194 37 E C 2.314 178.994 176.600 0.135 0.000 0.997 37 E CA 1.702 58.164 56.400 0.104 0.000 0.801 37 E CB -0.218 29.585 29.700 0.172 0.000 0.746 37 E HN 0.533 nan 8.360 nan 0.000 0.450 38 K N 0.105 120.562 120.400 0.096 0.000 2.032 38 K HA -0.239 4.078 4.320 -0.005 0.000 0.209 38 K C 2.258 178.902 176.600 0.073 0.000 1.048 38 K CA 1.956 58.296 56.287 0.087 0.000 0.927 38 K CB -0.019 32.521 32.500 0.066 0.000 0.712 38 K HN 0.211 nan 8.250 nan 0.000 0.441 39 Q N -0.112 119.716 119.800 0.047 0.000 2.167 39 Q HA -0.112 4.225 4.340 -0.005 0.000 0.202 39 Q C 2.098 178.128 176.000 0.050 0.000 0.970 39 Q CA 1.675 57.498 55.803 0.033 0.000 0.855 39 Q CB 0.048 28.788 28.738 0.003 0.000 0.911 39 Q HN 0.440 nan 8.270 nan 0.000 0.438 40 S N -1.008 114.736 115.700 0.073 0.000 2.461 40 S HA 0.061 4.528 4.470 -0.005 0.000 0.228 40 S C 1.637 176.387 174.600 0.251 0.000 1.005 40 S CA 0.607 58.885 58.200 0.129 0.000 0.942 40 S CB 0.084 63.323 63.200 0.066 0.000 0.776 40 S HN 0.524 nan 8.310 nan 0.000 0.514 41 G N 0.236 109.159 108.800 0.206 0.000 2.162 41 G HA2 -0.070 3.887 3.960 -0.005 0.000 0.260 41 G HA3 -0.070 3.887 3.960 -0.005 0.000 0.260 41 G C 0.401 175.409 174.900 0.180 0.000 0.976 41 G CA 0.227 45.427 45.100 0.168 0.000 0.655 41 G HN 1.161 nan 8.290 nan 0.000 0.533 42 G N -1.176 107.801 108.800 0.295 0.000 3.217 42 G HA2 0.708 4.665 3.960 -0.005 0.000 0.213 42 G HA3 0.708 4.665 3.960 -0.005 0.000 0.213 42 G C -0.472 174.514 174.900 0.143 0.000 1.294 42 G CA -0.298 44.838 45.100 0.059 0.000 0.987 42 G HN 0.590 nan 8.290 nan 0.000 0.584 43 R N -0.378 120.114 120.500 -0.013 0.000 2.360 43 R HA 0.555 4.892 4.340 -0.005 0.000 0.318 43 R C -1.524 175.066 176.300 0.484 0.000 0.950 43 R CA -0.609 55.622 56.100 0.218 0.000 0.837 43 R CB 1.198 31.552 30.300 0.089 0.000 1.165 43 R HN 0.346 nan 8.270 nan 0.000 0.458 44 L N 3.584 125.168 121.223 0.600 0.000 2.295 44 L HA 0.685 5.022 4.340 -0.005 0.000 0.285 44 L C -0.564 176.618 176.870 0.520 0.000 1.035 44 L CA 0.027 55.209 54.840 0.571 0.000 0.806 44 L CB 1.923 44.193 42.059 0.352 0.000 1.214 44 L HN 0.740 nan 8.230 nan 0.000 0.426 45 G N 4.550 113.420 108.800 0.117 0.000 2.557 45 G HA2 0.631 4.588 3.960 -0.005 0.000 0.310 45 G HA3 0.631 4.588 3.960 -0.005 0.000 0.310 45 G C -1.817 173.021 174.900 -0.103 0.000 1.328 45 G CA -0.381 44.668 45.100 -0.084 0.000 0.945 45 G HN 0.538 nan 8.290 nan 0.000 0.494 46 V N 0.807 120.745 119.914 0.040 0.000 2.760 46 V HA 0.856 4.973 4.120 -0.005 0.000 0.309 46 V C -0.179 175.906 176.094 -0.016 0.000 1.077 46 V CA -0.771 61.515 62.300 -0.024 0.000 0.910 46 V CB 1.873 33.704 31.823 0.013 0.000 1.008 46 V HN 1.247 nan 8.190 nan 0.000 0.424 47 A N 4.507 127.278 122.820 -0.080 0.000 2.414 47 A HA 0.836 5.154 4.320 -0.005 0.000 0.286 47 A C -1.561 175.979 177.584 -0.073 0.000 1.073 47 A CA -0.379 51.621 52.037 -0.062 0.000 0.727 47 A CB 1.305 20.255 19.000 -0.082 0.000 1.215 47 A HN 0.927 nan 8.150 nan 0.000 0.430 48 L N 3.661 124.855 121.223 -0.048 0.000 2.333 48 L HA 0.777 5.114 4.340 -0.005 0.000 0.280 48 L C -1.209 175.628 176.870 -0.054 0.000 1.004 48 L CA -0.315 54.492 54.840 -0.055 0.000 0.820 48 L CB 1.091 43.128 42.059 -0.038 0.000 1.247 48 L HN 0.587 nan 8.230 nan 0.000 0.416 49 I N 4.805 125.331 120.570 -0.073 0.000 2.389 49 I HA 0.357 4.524 4.170 -0.005 0.000 0.288 49 I C -0.460 175.603 176.117 -0.091 0.000 0.999 49 I CA -0.602 60.655 61.300 -0.072 0.000 1.129 49 I CB 1.574 39.529 38.000 -0.075 0.000 1.288 49 I HN 0.582 nan 8.210 nan 0.000 0.444 50 N N 4.434 123.088 118.700 -0.077 0.000 2.462 50 N HA 0.078 4.815 4.740 -0.005 0.000 0.242 50 N C 1.018 176.476 175.510 -0.087 0.000 1.010 50 N CA -0.227 52.769 53.050 -0.091 0.000 0.939 50 N CB 1.246 39.692 38.487 -0.068 0.000 1.127 50 N HN 0.709 nan 8.380 nan 0.000 0.509 51 T N 0.521 115.009 114.554 -0.110 0.000 3.155 51 T HA -0.003 4.344 4.350 -0.005 0.000 0.264 51 T C 1.557 176.215 174.700 -0.069 0.000 1.160 51 T CA 0.766 62.812 62.100 -0.090 0.000 1.075 51 T CB -0.031 68.773 68.868 -0.107 0.000 0.921 51 T HN 0.375 nan 8.240 nan 0.000 0.533 52 A N 2.697 125.475 122.820 -0.070 0.000 1.897 52 A HA 0.031 4.348 4.320 -0.005 0.000 0.215 52 A C 1.875 179.436 177.584 -0.039 0.000 1.181 52 A CA 1.460 53.465 52.037 -0.052 0.000 0.620 52 A CB -0.283 18.684 19.000 -0.055 0.000 0.821 52 A HN 0.745 nan 8.150 nan 0.000 0.443 53 D N -4.099 116.278 120.400 -0.039 0.000 2.539 53 D HA 0.105 4.742 4.640 -0.005 0.000 0.232 53 D C 0.180 176.462 176.300 -0.029 0.000 1.256 53 D CA 0.104 54.087 54.000 -0.029 0.000 0.810 53 D CB -1.270 39.516 40.800 -0.023 0.000 1.090 53 D HN 0.484 nan 8.370 nan 0.000 0.519 54 N N -0.167 118.511 118.700 -0.037 0.000 2.828 54 N HA -0.206 4.531 4.740 -0.005 0.000 0.248 54 N C -0.431 175.061 175.510 -0.031 0.000 1.044 54 N CA 0.674 53.703 53.050 -0.035 0.000 0.851 54 N CB -1.019 37.451 38.487 -0.028 0.000 1.136 54 N HN 0.472 nan 8.380 nan 0.000 0.572 55 S N 0.151 115.833 115.700 -0.030 0.000 2.589 55 S HA 0.338 4.805 4.470 -0.005 0.000 0.265 55 S C -0.027 174.558 174.600 -0.025 0.000 1.342 55 S CA -0.146 58.041 58.200 -0.022 0.000 1.005 55 S CB 1.578 64.767 63.200 -0.019 0.000 0.909 55 S HN 0.227 nan 8.310 nan 0.000 0.555 56 Q N 0.175 119.965 119.800 -0.016 0.000 2.389 56 Q HA 0.714 5.051 4.340 -0.005 0.000 0.277 56 Q C -1.227 174.771 176.000 -0.003 0.000 1.082 56 Q CA -1.005 54.789 55.803 -0.015 0.000 0.810 56 Q CB 2.244 30.974 28.738 -0.013 0.000 1.374 56 Q HN 0.548 nan 8.270 nan 0.000 0.422 60 Y N 2.504 122.817 120.300 0.022 0.000 2.301 60 Y HA 0.423 4.970 4.550 -0.005 0.000 0.325 60 Y C 0.309 176.261 175.900 0.087 0.000 1.103 60 Y CA -0.568 57.561 58.100 0.048 0.000 1.182 60 Y CB 1.236 39.721 38.460 0.042 0.000 1.139 60 Y HN 0.621 nan 8.280 nan 0.000 0.443 61 R N 2.763 123.165 120.500 -0.163 0.000 3.627 61 R HA -0.279 4.058 4.340 -0.005 0.000 0.281 61 R C 1.018 177.416 176.300 0.163 0.000 1.140 61 R CA 0.729 56.838 56.100 0.015 0.000 0.761 61 R CB -1.524 28.873 30.300 0.160 0.000 1.181 61 R HN 0.688 nan 8.270 nan 0.000 0.472 62 A N 0.262 123.138 122.820 0.092 0.000 2.070 62 A HA -0.150 4.167 4.320 -0.005 0.000 0.220 62 A C 1.459 179.106 177.584 0.104 0.000 1.159 62 A CA 1.478 53.568 52.037 0.088 0.000 0.656 62 A CB 0.037 19.064 19.000 0.044 0.000 0.800 62 A HN 0.336 nan 8.150 nan 0.000 0.453 63 D N -0.320 120.135 120.400 0.092 0.000 2.369 63 D HA 0.083 4.720 4.640 -0.005 0.000 0.211 63 D C 0.049 176.409 176.300 0.099 0.000 1.077 63 D CA 0.049 54.097 54.000 0.081 0.000 0.842 63 D CB 0.230 41.054 40.800 0.039 0.000 0.947 63 D HN 0.580 nan 8.370 nan 0.000 0.509 64 E N 1.092 121.382 120.200 0.150 0.000 2.343 64 E HA 0.252 4.599 4.350 -0.005 0.000 0.269 64 E C 0.217 176.917 176.600 0.166 0.000 1.047 64 E CA -0.270 56.186 56.400 0.092 0.000 0.874 64 E CB 1.506 31.226 29.700 0.034 0.000 1.033 64 E HN -0.102 nan 8.360 nan 0.000 0.409 65 R N 1.693 122.185 120.500 -0.013 0.000 2.410 65 R HA 0.398 4.735 4.340 -0.005 0.000 0.288 65 R C -0.831 175.381 176.300 -0.145 0.000 1.051 65 R CA -0.085 56.035 56.100 0.033 0.000 1.021 65 R CB 0.559 30.836 30.300 -0.038 0.000 1.032 65 R HN 0.316 nan 8.270 nan 0.000 0.481 66 F N -0.020 119.919 119.950 -0.019 0.000 2.588 66 F HA 0.404 4.928 4.527 -0.005 0.000 0.310 66 F C 0.055 175.715 175.800 -0.233 0.000 1.082 66 F CA -1.052 56.879 58.000 -0.114 0.000 0.929 66 F CB 1.644 40.582 39.000 -0.104 0.000 1.254 66 F HN 0.511 nan 8.300 nan 0.000 0.455 67 A N 3.254 126.036 122.820 -0.064 0.000 2.488 67 A HA 0.317 4.634 4.320 -0.005 0.000 0.249 67 A C 0.837 178.266 177.584 -0.258 0.000 1.083 67 A CA -0.149 51.809 52.037 -0.132 0.000 0.768 67 A CB 0.198 19.145 19.000 -0.088 0.000 1.017 67 A HN 0.965 nan 8.150 nan 0.000 0.496 68 M N 1.305 120.759 119.600 -0.243 0.000 2.419 68 M HA -0.010 4.468 4.480 -0.005 0.000 0.264 68 M C 1.087 177.294 176.300 -0.155 0.000 1.082 68 M CA 0.564 55.706 55.300 -0.263 0.000 1.119 68 M CB -0.871 31.665 32.600 -0.107 0.000 1.398 68 M HN 0.889 nan 8.290 nan 0.000 0.453 69 c N -0.908 117.630 118.600 -0.104 0.000 0.168 69 c HA -0.273 4.294 4.570 -0.005 0.000 0.017 69 c C 2.171 176.248 174.090 -0.022 0.000 0.171 69 c CA 0.717 57.011 56.329 -0.059 0.000 0.499 69 c CB -1.816 40.645 42.510 -0.083 0.000 3.212 69 c HN 0.578 nan 8.230 nan 0.000 1.118 70 S N 0.928 116.616 115.700 -0.020 0.000 2.515 70 S HA -0.083 4.384 4.470 -0.005 0.000 0.231 70 S C 1.546 176.181 174.600 0.058 0.000 0.987 70 S CA 1.632 59.844 58.200 0.020 0.000 0.936 70 S CB -0.487 62.719 63.200 0.010 0.000 0.766 70 S HN 1.008 nan 8.310 nan 0.000 0.528 71 T N 0.832 115.428 114.554 0.070 0.000 3.051 71 T HA -0.079 4.269 4.350 -0.005 0.000 0.269 71 T C 1.819 176.630 174.700 0.186 0.000 1.127 71 T CA 1.165 63.348 62.100 0.138 0.000 1.107 71 T CB -0.593 68.408 68.868 0.222 0.000 0.898 71 T HN 0.491 nan 8.240 nan 0.000 0.517 72 S N 1.307 117.110 115.700 0.172 0.000 2.515 72 S HA 0.028 4.495 4.470 -0.005 0.000 0.231 72 S C 1.850 176.594 174.600 0.240 0.000 0.987 72 S CA 0.217 58.582 58.200 0.275 0.000 0.936 72 S CB -0.440 62.870 63.200 0.182 0.000 0.766 72 S HN 0.581 nan 8.310 nan 0.000 0.528 73 K N 0.862 121.354 120.400 0.152 0.000 2.209 73 K HA 0.010 4.327 4.320 -0.005 0.000 0.204 73 K C 1.870 178.533 176.600 0.106 0.000 1.048 73 K CA 1.181 57.533 56.287 0.108 0.000 0.940 73 K CB -0.424 32.118 32.500 0.070 0.000 0.729 73 K HN 0.296 nan 8.250 nan 0.000 0.451 74 V N 1.156 121.150 119.914 0.134 0.000 2.307 74 V HA -0.249 3.868 4.120 -0.005 0.000 0.245 74 V C 2.241 178.414 176.094 0.132 0.000 1.045 74 V CA 1.596 63.975 62.300 0.132 0.000 1.024 74 V CB -0.301 31.606 31.823 0.141 0.000 0.651 74 V HN 0.319 nan 8.190 nan 0.000 0.449 75 M N 0.118 119.804 119.600 0.143 0.000 2.229 75 M HA -0.127 4.351 4.480 -0.005 0.000 0.264 75 M C 2.008 178.358 176.300 0.083 0.000 1.063 75 M CA 1.934 57.289 55.300 0.091 0.000 1.114 75 M CB -0.721 31.776 32.600 -0.171 0.000 1.387 75 M HN 0.364 nan 8.290 nan 0.000 0.420 76 T N 0.119 114.730 114.554 0.096 0.000 2.770 76 T HA 0.017 4.364 4.350 -0.005 0.000 0.263 76 T C 1.818 176.510 174.700 -0.014 0.000 1.039 76 T CA 1.427 63.558 62.100 0.052 0.000 1.142 76 T CB -0.596 68.320 68.868 0.081 0.000 0.868 76 T HN 0.514 nan 8.240 nan 0.000 0.435 77 A N 1.423 124.249 122.820 0.009 0.000 1.930 77 A HA 0.214 4.532 4.320 -0.005 0.000 0.217 77 A C 2.603 180.197 177.584 0.017 0.000 1.175 77 A CA 1.693 53.735 52.037 0.008 0.000 0.627 77 A CB -0.988 18.026 19.000 0.023 0.000 0.815 77 A HN 0.493 nan 8.150 nan 0.000 0.443 78 A N -0.132 122.682 122.820 -0.010 0.000 1.930 78 A HA 0.205 4.522 4.320 -0.005 0.000 0.217 78 A C 2.464 179.699 177.584 -0.581 0.000 1.175 78 A CA 1.843 53.828 52.037 -0.088 0.000 0.627 78 A CB -0.901 18.185 19.000 0.144 0.000 0.815 78 A HN 1.005 nan 8.150 nan 0.000 0.443 79 A N -0.445 121.887 122.820 -0.813 0.000 1.902 79 A HA -0.022 4.296 4.320 -0.005 0.000 0.217 79 A C 2.212 179.517 177.584 -0.465 0.000 1.181 79 A CA 1.836 53.215 52.037 -1.096 0.000 0.623 79 A CB -0.887 17.798 19.000 -0.526 0.000 0.818 79 A HN 0.386 nan 8.150 nan 0.000 0.443 80 V N 0.037 119.828 119.914 -0.205 0.000 2.358 80 V HA -0.245 3.873 4.120 -0.005 0.000 0.246 80 V C 2.549 178.625 176.094 -0.031 0.000 1.047 80 V CA 1.877 64.153 62.300 -0.041 0.000 1.035 80 V CB -0.775 31.053 31.823 0.010 0.000 0.658 80 V HN 0.567 nan 8.190 nan 0.000 0.452 81 L N 0.011 121.212 121.223 -0.036 0.000 2.046 81 L HA -0.207 4.130 4.340 -0.005 0.000 0.208 81 L C 2.622 179.466 176.870 -0.042 0.000 1.077 81 L CA 1.728 56.568 54.840 0.000 0.000 0.747 81 L CB -0.599 41.479 42.059 0.032 0.000 0.896 81 L HN 0.304 nan 8.230 nan 0.000 0.432 82 K N 0.409 120.731 120.400 -0.131 0.000 2.063 82 K HA -0.209 4.108 4.320 -0.005 0.000 0.208 82 K C 2.050 178.628 176.600 -0.037 0.000 1.048 82 K CA 1.589 57.837 56.287 -0.065 0.000 0.928 82 K CB -0.224 32.218 32.500 -0.098 0.000 0.713 82 K HN 0.294 nan 8.250 nan 0.000 0.442 83 Q N -0.034 119.745 119.800 -0.035 0.000 2.096 83 Q HA -0.138 4.199 4.340 -0.005 0.000 0.204 83 Q C 1.957 177.975 176.000 0.030 0.000 0.982 83 Q CA 1.954 57.779 55.803 0.037 0.000 0.850 83 Q CB -0.261 28.567 28.738 0.150 0.000 0.901 83 Q HN 0.586 nan 8.270 nan 0.000 0.422 84 S N 0.222 115.945 115.700 0.039 0.000 2.500 84 S HA -0.147 4.320 4.470 -0.005 0.000 0.239 84 S C 1.400 176.000 174.600 0.000 0.000 0.989 84 S CA 0.942 59.165 58.200 0.038 0.000 0.951 84 S CB -0.108 63.111 63.200 0.032 0.000 0.759 84 S HN 0.329 nan 8.310 nan 0.000 0.523 85 E N 0.497 120.682 120.200 -0.024 0.000 2.208 85 E HA -0.030 4.317 4.350 -0.005 0.000 0.193 85 E C 1.560 178.121 176.600 -0.065 0.000 0.988 85 E CA 1.393 57.773 56.400 -0.033 0.000 0.828 85 E CB 0.003 29.690 29.700 -0.022 0.000 0.763 85 E HN 0.634 nan 8.360 nan 0.000 0.478 86 T N -0.754 113.718 114.554 -0.137 0.000 3.071 86 T HA 0.039 4.386 4.350 -0.005 0.000 0.239 86 T C 0.301 174.872 174.700 -0.216 0.000 0.997 86 T CA 0.140 62.100 62.100 -0.234 0.000 1.134 86 T CB 0.163 68.777 68.868 -0.424 0.000 0.928 86 T HN 0.079 nan 8.240 nan 0.000 0.453 87 H N 3.171 122.254 119.070 0.022 0.000 2.908 87 H HA 0.275 4.829 4.556 -0.005 0.000 0.269 87 H C -0.427 174.912 175.328 0.019 0.000 1.303 87 H CA -0.693 55.370 56.048 0.024 0.000 1.341 87 H CB -0.395 29.388 29.762 0.036 0.000 1.519 87 H HN 0.344 nan 8.280 nan 0.000 0.505 88 D N 1.766 122.229 120.400 0.106 0.000 2.533 88 D HA 0.020 4.657 4.640 -0.005 0.000 0.236 88 D C 1.445 177.780 176.300 0.059 0.000 1.137 88 D CA 1.173 55.209 54.000 0.061 0.000 0.867 88 D CB 0.966 41.791 40.800 0.041 0.000 1.170 88 D HN 0.879 nan 8.370 nan 0.000 0.474 89 G N 2.589 111.413 108.800 0.041 0.000 2.168 89 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.263 89 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.263 89 G C 1.013 175.932 174.900 0.031 0.000 0.977 89 G CA 0.334 45.452 45.100 0.031 0.000 0.659 89 G HN 0.628 nan 8.290 nan 0.000 0.533 90 I N 0.201 120.802 120.570 0.052 0.000 2.530 90 I HA -0.076 4.091 4.170 -0.005 0.000 0.257 90 I C 2.510 178.624 176.117 -0.007 0.000 1.179 90 I CA 1.273 62.596 61.300 0.038 0.000 1.440 90 I CB -0.045 38.015 38.000 0.100 0.000 1.087 90 I HN 0.392 nan 8.210 nan 0.000 0.440 91 L N -0.070 121.161 121.223 0.014 0.000 2.275 91 L HA -0.189 4.148 4.340 -0.005 0.000 0.215 91 L C 1.908 178.779 176.870 0.001 0.000 1.119 91 L CA 0.783 55.634 54.840 0.017 0.000 0.790 91 L CB -0.369 41.727 42.059 0.061 0.000 0.919 91 L HN 0.277 nan 8.230 nan 0.000 0.443 92 Q N -0.687 119.112 119.800 -0.002 0.000 2.360 92 Q HA 0.040 4.377 4.340 -0.005 0.000 0.202 92 Q C 0.519 176.505 176.000 -0.023 0.000 0.915 92 Q CA 0.070 55.870 55.803 -0.006 0.000 0.943 92 Q CB 0.204 28.945 28.738 0.005 0.000 1.064 92 Q HN 0.355 nan 8.270 nan 0.000 0.511 93 Q N 1.100 120.875 119.800 -0.042 0.000 2.364 93 Q HA 0.064 4.402 4.340 -0.005 0.000 0.267 93 Q C -0.732 175.224 176.000 -0.073 0.000 0.999 93 Q CA 0.287 56.058 55.803 -0.053 0.000 0.886 93 Q CB 0.608 29.304 28.738 -0.070 0.000 1.243 93 Q HN -0.011 nan 8.270 nan 0.000 0.415 94 K N 3.432 123.801 120.400 -0.051 0.000 2.123 94 K HA 0.544 4.861 4.320 -0.005 0.000 0.248 94 K C -0.524 176.046 176.600 -0.050 0.000 0.969 94 K CA -0.483 55.773 56.287 -0.052 0.000 0.882 94 K CB 1.447 33.930 32.500 -0.027 0.000 1.080 94 K HN 0.587 nan 8.250 nan 0.000 0.441 95 M N 0.634 120.199 119.600 -0.057 0.000 2.593 95 M HA 0.290 4.767 4.480 -0.005 0.000 0.290 95 M C -0.857 175.422 176.300 -0.034 0.000 1.244 95 M CA -0.794 54.481 55.300 -0.042 0.000 0.857 95 M CB 2.747 35.313 32.600 -0.056 0.000 1.738 95 M HN 0.516 nan 8.290 nan 0.000 0.461 96 T N 2.612 117.156 114.554 -0.017 0.000 2.867 96 T HA 0.553 4.900 4.350 -0.005 0.000 0.282 96 T C -0.381 174.314 174.700 -0.008 0.000 1.000 96 T CA -0.544 61.553 62.100 -0.006 0.000 1.042 96 T CB 0.988 69.858 68.868 0.003 0.000 0.973 96 T HN 0.311 nan 8.240 nan 0.000 0.465 97 I N 4.366 124.938 120.570 0.003 0.000 2.330 97 I HA 0.290 4.457 4.170 -0.005 0.000 0.286 97 I C 0.521 176.644 176.117 0.011 0.000 1.025 97 I CA -0.794 60.508 61.300 0.002 0.000 1.197 97 I CB 0.588 38.597 38.000 0.015 0.000 1.358 97 I HN 0.673 nan 8.210 nan 0.000 0.467 98 K N 4.955 125.358 120.400 0.005 0.000 2.123 98 K HA 0.452 4.769 4.320 -0.005 0.000 0.248 98 K C 0.627 177.229 176.600 0.005 0.000 0.969 98 K CA -0.866 55.424 56.287 0.006 0.000 0.882 98 K CB 2.078 34.581 32.500 0.005 0.000 1.080 98 K HN 0.283 nan 8.250 nan 0.000 0.441 99 K N 0.800 121.202 120.400 0.004 0.000 2.218 99 K HA -0.191 4.126 4.320 -0.005 0.000 0.205 99 K C 1.628 178.232 176.600 0.006 0.000 1.046 99 K CA 1.673 57.962 56.287 0.004 0.000 0.933 99 K CB -0.310 32.192 32.500 0.004 0.000 0.728 99 K HN 0.741 nan 8.250 nan 0.000 0.454 100 A N 0.690 123.514 122.820 0.007 0.000 2.119 100 A HA -0.094 4.224 4.320 -0.005 0.000 0.217 100 A C 1.251 178.841 177.584 0.010 0.000 1.153 100 A CA 1.296 53.339 52.037 0.009 0.000 0.692 100 A CB -0.035 18.970 19.000 0.009 0.000 0.799 100 A HN 0.302 nan 8.150 nan 0.000 0.458 101 D N -0.256 120.148 120.400 0.007 0.000 2.305 101 D HA 0.101 4.738 4.640 -0.005 0.000 0.206 101 D C 0.609 176.913 176.300 0.007 0.000 0.974 101 D CA 0.091 54.095 54.000 0.006 0.000 0.871 101 D CB -0.072 40.728 40.800 -0.000 0.000 0.947 101 D HN 0.371 nan 8.370 nan 0.000 0.516 102 L N 1.418 122.644 121.223 0.006 0.000 2.514 102 L HA 0.006 4.343 4.340 -0.005 0.000 0.280 102 L C 1.480 178.365 176.870 0.025 0.000 1.223 102 L CA 0.357 55.202 54.840 0.008 0.000 0.864 102 L CB 0.401 42.463 42.059 0.006 0.000 1.118 102 L HN 0.084 nan 8.230 nan 0.000 0.494 103 T N -1.953 112.623 114.554 0.038 0.000 2.619 103 T HA 0.214 4.561 4.350 -0.005 0.000 0.244 103 T C 0.800 175.561 174.700 0.100 0.000 0.893 103 T CA -0.266 61.874 62.100 0.067 0.000 1.093 103 T CB 0.543 69.458 68.868 0.079 0.000 1.567 103 T HN 0.590 nan 8.240 nan 0.000 0.549 104 N N -0.871 117.914 118.700 0.142 0.000 2.467 104 N HA 0.029 4.766 4.740 -0.005 0.000 0.184 104 N C -0.114 175.605 175.510 0.348 0.000 1.106 104 N CA -0.183 52.980 53.050 0.188 0.000 0.892 104 N CB 0.090 38.669 38.487 0.154 0.000 0.969 104 N HN 0.757 nan 8.380 nan 0.000 0.454 105 W N 1.063 122.381 121.300 0.029 0.000 2.740 105 W HA 0.335 4.991 4.660 -0.005 0.000 0.316 105 W C -1.723 174.808 176.519 0.021 0.000 1.020 105 W CA -0.716 56.647 57.345 0.030 0.000 1.278 105 W CB 0.777 30.256 29.460 0.031 0.000 1.224 105 W HN -0.073 nan 8.180 nan 0.000 0.393 106 N N 6.591 125.044 118.700 -0.412 0.000 2.679 106 N HA 0.157 4.894 4.740 -0.005 0.000 0.302 106 N C -1.751 173.408 175.510 -0.586 0.000 1.941 106 N CA -1.148 51.649 53.050 -0.421 0.000 0.875 106 N CB 0.949 39.328 38.487 -0.180 0.000 1.278 106 N HN 0.130 nan 8.380 nan 0.000 0.490 107 P HA -0.194 nan 4.420 nan 0.000 0.216 107 P C 0.933 177.945 177.300 -0.481 0.000 1.153 107 P CA 1.190 63.823 63.100 -0.777 0.000 0.858 107 P CB 0.546 31.748 31.700 -0.830 0.000 0.789 108 V N 0.046 119.707 119.914 -0.422 0.000 2.521 108 V HA -0.093 4.024 4.120 -0.005 0.000 0.239 108 V C 2.905 178.952 176.094 -0.078 0.000 1.053 108 V CA 2.141 64.280 62.300 -0.269 0.000 1.073 108 V CB -1.789 29.857 31.823 -0.294 0.000 0.746 108 V HN 0.194 nan 8.190 nan 0.000 0.476 109 T N 0.772 115.246 114.554 -0.132 0.000 2.803 109 T HA -0.285 4.062 4.350 -0.005 0.000 0.269 109 T C 1.623 176.330 174.700 0.012 0.000 1.052 109 T CA 1.862 63.931 62.100 -0.051 0.000 1.136 109 T CB -0.593 68.214 68.868 -0.101 0.000 0.864 109 T HN 0.786 nan 8.240 nan 0.000 0.467 110 E N 1.750 121.913 120.200 -0.063 0.000 2.333 110 E HA -0.161 4.186 4.350 -0.005 0.000 0.198 110 E C 1.860 178.437 176.600 -0.038 0.000 1.007 110 E CA 0.846 57.214 56.400 -0.053 0.000 0.845 110 E CB -0.362 29.283 29.700 -0.092 0.000 0.766 110 E HN 0.539 nan 8.360 nan 0.000 0.507 111 K N -0.446 119.942 120.400 -0.020 0.000 2.459 111 K HA 0.002 4.319 4.320 -0.005 0.000 0.193 111 K C 0.239 176.711 176.600 -0.214 0.000 1.030 111 K CA 0.508 56.726 56.287 -0.116 0.000 1.026 111 K CB 0.197 32.599 32.500 -0.162 0.000 0.809 111 K HN 0.227 nan 8.250 nan 0.000 0.504 112 Y N 0.231 120.479 120.300 -0.086 0.000 2.612 112 Y HA 0.134 4.680 4.550 -0.005 0.000 0.250 112 Y C 0.218 176.084 175.900 -0.055 0.000 1.175 112 Y CA -0.819 57.240 58.100 -0.068 0.000 1.205 112 Y CB 0.524 38.941 38.460 -0.072 0.000 1.201 112 Y HN -0.307 nan 8.280 nan 0.000 0.532 113 V N 1.165 121.114 119.914 0.058 0.000 2.644 113 V HA 0.138 4.255 4.120 -0.005 0.000 0.305 113 V C 1.347 177.451 176.094 0.017 0.000 1.053 113 V CA 1.410 63.726 62.300 0.027 0.000 1.186 113 V CB -0.036 31.787 31.823 0.001 0.000 0.895 113 V HN 0.748 nan 8.190 nan 0.000 0.490 114 G N 3.488 112.300 108.800 0.019 0.000 2.143 114 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.248 114 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.248 114 G C -0.014 174.898 174.900 0.020 0.000 0.991 114 G CA 0.604 45.711 45.100 0.012 0.000 0.689 114 G HN 0.860 nan 8.290 nan 0.000 0.522 115 N N -1.436 117.292 118.700 0.047 0.000 3.157 115 N HA 0.723 5.460 4.740 -0.005 0.000 0.291 115 N C -0.067 175.497 175.510 0.089 0.000 1.515 115 N CA -0.110 52.981 53.050 0.069 0.000 0.807 115 N CB 1.384 39.923 38.487 0.086 0.000 1.672 115 N HN 0.275 nan 8.380 nan 0.000 0.592 116 T N -1.038 113.577 114.554 0.101 0.000 2.940 116 T HA 0.667 5.014 4.350 -0.005 0.000 0.288 116 T C -0.462 174.253 174.700 0.026 0.000 1.033 116 T CA -0.677 61.452 62.100 0.048 0.000 1.033 116 T CB 1.515 70.396 68.868 0.021 0.000 1.079 116 T HN 0.355 nan 8.240 nan 0.000 0.496 117 M N 1.992 121.533 119.600 -0.099 0.000 2.501 117 M HA 0.420 4.897 4.480 -0.005 0.000 0.293 117 M C 0.076 176.283 176.300 -0.155 0.000 1.192 117 M CA -0.867 54.292 55.300 -0.235 0.000 0.886 117 M CB 2.936 35.274 32.600 -0.436 0.000 1.710 117 M HN 1.003 nan 8.290 nan 0.000 0.457 118 T N -1.036 113.436 114.554 -0.136 0.000 2.849 118 T HA 0.427 4.774 4.350 -0.005 0.000 0.284 118 T C 1.108 175.732 174.700 -0.127 0.000 1.004 118 T CA -0.834 61.207 62.100 -0.099 0.000 1.021 118 T CB 0.778 69.616 68.868 -0.050 0.000 1.013 118 T HN 0.659 nan 8.240 nan 0.000 0.527 119 L N 0.853 121.999 121.223 -0.128 0.000 2.127 119 L HA -0.063 4.274 4.340 -0.005 0.000 0.211 119 L C 3.121 179.934 176.870 -0.095 0.000 1.089 119 L CA 1.533 56.282 54.840 -0.153 0.000 0.757 119 L CB -1.019 40.916 42.059 -0.207 0.000 0.899 119 L HN 0.952 nan 8.230 nan 0.000 0.434 120 A N 0.137 122.952 122.820 -0.009 0.000 1.873 120 A HA -0.196 4.121 4.320 -0.005 0.000 0.215 120 A C 2.155 179.720 177.584 -0.032 0.000 1.186 120 A CA 1.477 53.587 52.037 0.122 0.000 0.616 120 A CB -0.359 18.771 19.000 0.216 0.000 0.823 120 A HN 0.440 nan 8.150 nan 0.000 0.442 121 E N -0.119 120.032 120.200 -0.080 0.000 2.106 121 E HA -0.123 4.224 4.350 -0.005 0.000 0.192 121 E C 1.915 178.361 176.600 -0.258 0.000 0.984 121 E CA 1.049 57.354 56.400 -0.159 0.000 0.806 121 E CB -0.285 29.293 29.700 -0.203 0.000 0.750 121 E HN 0.609 nan 8.360 nan 0.000 0.458 122 L N 0.665 121.735 121.223 -0.255 0.000 2.093 122 L HA -0.150 4.187 4.340 -0.005 0.000 0.208 122 L C 2.494 179.187 176.870 -0.294 0.000 1.085 122 L CA 0.794 55.482 54.840 -0.253 0.000 0.755 122 L CB -0.206 41.732 42.059 -0.202 0.000 0.904 122 L HN 0.048 nan 8.230 nan 0.000 0.435 123 S N -0.065 115.401 115.700 -0.390 0.000 2.368 123 S HA -0.143 4.324 4.470 -0.005 0.000 0.224 123 S C 2.206 176.278 174.600 -0.879 0.000 1.029 123 S CA 1.152 58.986 58.200 -0.610 0.000 0.988 123 S CB -0.275 62.448 63.200 -0.795 0.000 0.838 123 S HN 0.489 nan 8.310 nan 0.000 0.462 124 A N 1.668 123.910 122.820 -0.964 0.000 1.902 124 A HA 0.102 4.419 4.320 -0.005 0.000 0.217 124 A C 2.357 179.750 177.584 -0.318 0.000 1.181 124 A CA 1.718 53.262 52.037 -0.822 0.000 0.623 124 A CB -1.106 17.656 19.000 -0.396 0.000 0.818 124 A HN 0.508 nan 8.150 nan 0.000 0.443 125 A N -1.587 121.100 122.820 -0.222 0.000 1.877 125 A HA -0.129 4.188 4.320 -0.005 0.000 0.216 125 A C 2.382 179.947 177.584 -0.031 0.000 1.186 125 A CA 2.401 54.393 52.037 -0.076 0.000 0.620 125 A CB -1.300 17.598 19.000 -0.170 0.000 0.822 125 A HN 0.431 nan 8.150 nan 0.000 0.443 126 T N -0.618 113.866 114.554 -0.116 0.000 2.867 126 T HA 0.008 4.356 4.350 -0.005 0.000 0.268 126 T C 1.729 176.410 174.700 -0.031 0.000 1.057 126 T CA 1.369 63.436 62.100 -0.055 0.000 1.136 126 T CB -0.350 68.472 68.868 -0.076 0.000 0.874 126 T HN 0.355 nan 8.240 nan 0.000 0.466 127 L N 0.054 121.212 121.223 -0.108 0.000 2.127 127 L HA 0.070 4.407 4.340 -0.005 0.000 0.203 127 L C 2.700 179.552 176.870 -0.031 0.000 1.080 127 L CA 1.030 55.834 54.840 -0.061 0.000 0.768 127 L CB -0.324 41.676 42.059 -0.100 0.000 0.924 127 L HN 0.261 nan 8.230 nan 0.000 0.444 128 Q N -1.536 118.232 119.800 -0.054 0.000 2.398 128 Q HA -0.024 4.313 4.340 -0.005 0.000 0.204 128 Q C 0.602 176.385 176.000 -0.362 0.000 0.932 128 Q CA 0.826 56.536 55.803 -0.156 0.000 0.916 128 Q CB 0.473 29.126 28.738 -0.142 0.000 1.024 128 Q HN 0.510 nan 8.270 nan 0.000 0.504 129 Y N -1.436 118.884 120.300 0.034 0.000 2.610 129 Y HA 0.227 4.774 4.550 -0.005 0.000 0.254 129 Y C 0.617 176.651 175.900 0.224 0.000 1.110 129 Y CA -0.301 57.864 58.100 0.107 0.000 1.238 129 Y CB 1.230 39.696 38.460 0.011 0.000 1.322 129 Y HN -0.159 nan 8.280 nan 0.000 0.547 130 S N 1.643 117.489 115.700 0.244 0.000 3.641 130 S HA -0.225 4.242 4.470 -0.005 0.000 0.346 130 S C -0.105 174.687 174.600 0.319 0.000 1.074 130 S CA 0.670 59.017 58.200 0.245 0.000 1.026 130 S CB -1.220 62.123 63.200 0.237 0.000 0.908 130 S HN 0.569 nan 8.310 nan 0.000 0.479 131 D N 0.953 121.433 120.400 0.133 0.000 2.412 131 D HA 0.069 4.706 4.640 -0.005 0.000 0.257 131 D C 1.300 177.623 176.300 0.039 0.000 1.217 131 D CA -0.009 53.967 54.000 -0.040 0.000 0.897 131 D CB 0.327 41.043 40.800 -0.141 0.000 1.132 131 D HN 0.398 nan 8.370 nan 0.000 0.493 132 N N 2.290 121.051 118.700 0.103 0.000 2.188 132 N HA -0.111 4.626 4.740 -0.005 0.000 0.184 132 N C 1.555 177.088 175.510 0.037 0.000 1.018 132 N CA 0.935 54.045 53.050 0.100 0.000 0.858 132 N CB -0.140 38.438 38.487 0.151 0.000 0.989 132 N HN 0.432 nan 8.380 nan 0.000 0.426 133 T N 1.003 115.558 114.554 0.001 0.000 2.746 133 T HA -0.043 4.304 4.350 -0.005 0.000 0.267 133 T C 1.976 176.656 174.700 -0.035 0.000 1.039 133 T CA 1.289 63.380 62.100 -0.017 0.000 1.142 133 T CB -0.300 68.545 68.868 -0.038 0.000 0.866 133 T HN 0.320 nan 8.240 nan 0.000 0.444 134 A N 1.530 124.313 122.820 -0.062 0.000 1.902 134 A HA -0.110 4.207 4.320 -0.005 0.000 0.217 134 A C 2.248 179.800 177.584 -0.053 0.000 1.181 134 A CA 2.006 53.992 52.037 -0.085 0.000 0.623 134 A CB -0.681 18.246 19.000 -0.121 0.000 0.818 134 A HN 0.456 nan 8.150 nan 0.000 0.443 135 M N 0.568 120.156 119.600 -0.021 0.000 2.086 135 M HA -0.135 4.343 4.480 -0.005 0.000 0.261 135 M C 1.395 177.704 176.300 0.015 0.000 1.067 135 M CA 2.147 57.450 55.300 0.005 0.000 1.116 135 M CB -0.795 31.826 32.600 0.033 0.000 1.348 135 M HN 0.353 nan 8.290 nan 0.000 0.407 136 N N 0.303 119.013 118.700 0.016 0.000 2.166 136 N HA -0.132 4.605 4.740 -0.005 0.000 0.186 136 N C 1.586 177.107 175.510 0.018 0.000 1.019 136 N CA 1.069 54.132 53.050 0.022 0.000 0.856 136 N CB -0.326 38.174 38.487 0.022 0.000 0.993 136 N HN 0.358 nan 8.380 nan 0.000 0.426 137 K N 0.937 121.337 120.400 0.000 0.000 2.057 137 K HA 0.017 4.334 4.320 -0.005 0.000 0.207 137 K C 2.129 178.745 176.600 0.026 0.000 1.049 137 K CA 0.527 56.814 56.287 -0.000 0.000 0.931 137 K CB -0.569 31.909 32.500 -0.037 0.000 0.714 137 K HN 0.257 nan 8.250 nan 0.000 0.440 138 L N 0.667 121.897 121.223 0.012 0.000 2.046 138 L HA -0.149 4.188 4.340 -0.005 0.000 0.208 138 L C 2.475 179.396 176.870 0.084 0.000 1.077 138 L CA 0.889 55.756 54.840 0.044 0.000 0.747 138 L CB -0.510 41.549 42.059 0.001 0.000 0.896 138 L HN 0.100 nan 8.230 nan 0.000 0.432 139 L N -0.283 120.974 121.223 0.056 0.000 2.046 139 L HA -0.208 4.129 4.340 -0.005 0.000 0.208 139 L C 2.910 179.809 176.870 0.047 0.000 1.077 139 L CA 1.201 56.074 54.840 0.055 0.000 0.747 139 L CB -0.730 41.360 42.059 0.051 0.000 0.896 139 L HN 0.252 nan 8.230 nan 0.000 0.432 140 A N -0.405 122.444 122.820 0.049 0.000 1.877 140 A HA -0.305 4.012 4.320 -0.005 0.000 0.216 140 A C 2.122 179.731 177.584 0.041 0.000 1.186 140 A CA 2.000 54.060 52.037 0.039 0.000 0.620 140 A CB -0.873 18.150 19.000 0.038 0.000 0.822 140 A HN 0.554 nan 8.150 nan 0.000 0.443 141 H N -0.016 119.049 119.070 -0.009 0.000 2.352 141 H HA -0.009 4.544 4.556 -0.005 0.000 0.299 141 H C 1.555 176.879 175.328 -0.006 0.000 1.097 141 H CA 1.972 58.013 56.048 -0.012 0.000 1.311 141 H CB -0.303 29.447 29.762 -0.019 0.000 1.377 141 H HN 0.356 nan 8.280 nan 0.000 0.504 142 L N -0.837 120.323 121.223 -0.105 0.000 2.465 142 L HA 0.096 4.433 4.340 -0.005 0.000 0.224 142 L C 1.676 178.490 176.870 -0.095 0.000 1.145 142 L CA 0.704 55.467 54.840 -0.129 0.000 0.834 142 L CB -0.066 41.993 42.059 0.000 0.000 0.944 142 L HN 0.718 nan 8.230 nan 0.000 0.451 143 G N -0.444 108.315 108.800 -0.068 0.000 2.131 143 G HA2 0.000 3.957 3.960 -0.005 0.000 0.223 143 G HA3 0.000 3.957 3.960 -0.005 0.000 0.223 143 G C 0.478 175.378 174.900 -0.001 0.000 0.990 143 G CA -0.111 44.966 45.100 -0.037 0.000 0.671 143 G HN 0.859 nan 8.290 nan 0.000 0.521 144 G N -1.739 107.070 108.800 0.016 0.000 2.515 144 G HA2 0.345 4.303 3.960 -0.005 0.000 0.686 144 G HA3 0.345 4.303 3.960 -0.005 0.000 0.686 144 G C -1.186 173.749 174.900 0.057 0.000 1.274 144 G CA 0.118 45.238 45.100 0.034 0.000 0.874 144 G HN 0.419 nan 8.290 nan 0.000 0.631 145 P HA -0.054 nan 4.420 nan 0.000 0.216 145 P C 2.112 179.485 177.300 0.121 0.000 1.150 145 P CA 2.253 65.412 63.100 0.099 0.000 0.843 145 P CB -0.033 31.712 31.700 0.076 0.000 0.787 146 G N -0.305 108.549 108.800 0.089 0.000 2.450 146 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.220 146 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.220 146 G C 1.520 176.482 174.900 0.104 0.000 1.130 146 G CA 0.721 45.876 45.100 0.092 0.000 0.760 146 G HN 0.245 nan 8.290 nan 0.000 0.557 147 N N 0.074 118.827 118.700 0.090 0.000 2.396 147 N HA -0.031 4.706 4.740 -0.005 0.000 0.180 147 N C 2.183 177.772 175.510 0.130 0.000 1.028 147 N CA 0.497 53.601 53.050 0.090 0.000 0.893 147 N CB 0.108 38.626 38.487 0.053 0.000 0.967 147 N HN 0.226 nan 8.380 nan 0.000 0.440 148 V N 0.519 120.526 119.914 0.154 0.000 2.488 148 V HA -0.115 4.002 4.120 -0.005 0.000 0.246 148 V C 2.075 178.296 176.094 0.212 0.000 1.046 148 V CA 1.479 63.894 62.300 0.191 0.000 1.053 148 V CB -0.711 31.252 31.823 0.233 0.000 0.679 148 V HN 0.274 nan 8.190 nan 0.000 0.458 149 T N 0.646 115.366 114.554 0.278 0.000 2.746 149 T HA -0.137 4.210 4.350 -0.005 0.000 0.267 149 T C 2.088 176.875 174.700 0.145 0.000 1.039 149 T CA 1.560 63.843 62.100 0.305 0.000 1.142 149 T CB -0.383 68.649 68.868 0.274 0.000 0.866 149 T HN 0.546 nan 8.240 nan 0.000 0.444 150 A N 1.075 123.972 122.820 0.128 0.000 1.933 150 A HA -0.056 4.261 4.320 -0.005 0.000 0.218 150 A C 1.995 179.626 177.584 0.078 0.000 1.175 150 A CA 1.380 53.471 52.037 0.090 0.000 0.628 150 A CB -0.912 18.143 19.000 0.092 0.000 0.814 150 A HN 0.502 nan 8.150 nan 0.000 0.444 151 F N 1.017 120.951 119.950 -0.027 0.000 2.146 151 F HA 0.017 4.541 4.527 -0.005 0.000 0.298 151 F C 2.457 178.194 175.800 -0.105 0.000 1.096 151 F CA 0.918 58.884 58.000 -0.057 0.000 1.275 151 F CB -0.579 38.384 39.000 -0.061 0.000 1.008 151 F HN 0.242 nan 8.300 nan 0.000 0.480 152 A N 0.942 123.569 122.820 -0.323 0.000 1.908 152 A HA -0.216 4.101 4.320 -0.005 0.000 0.218 152 A C 2.360 179.761 177.584 -0.306 0.000 1.181 152 A CA 1.886 53.645 52.037 -0.465 0.000 0.627 152 A CB -0.773 17.916 19.000 -0.519 0.000 0.818 152 A HN 0.476 nan 8.150 nan 0.000 0.445 153 R N 0.156 120.564 120.500 -0.154 0.000 2.148 153 R HA -0.093 4.244 4.340 -0.005 0.000 0.227 153 R C 2.474 178.691 176.300 -0.138 0.000 1.103 153 R CA 1.432 57.475 56.100 -0.095 0.000 0.983 153 R CB -0.381 29.906 30.300 -0.022 0.000 0.874 153 R HN 0.731 nan 8.270 nan 0.000 0.451 154 S N 1.286 116.867 115.700 -0.197 0.000 2.447 154 S HA -0.082 4.385 4.470 -0.005 0.000 0.233 154 S C 1.792 176.245 174.600 -0.244 0.000 1.006 154 S CA 0.886 58.977 58.200 -0.182 0.000 0.957 154 S CB -0.404 62.714 63.200 -0.136 0.000 0.773 154 S HN 0.537 nan 8.310 nan 0.000 0.507 155 I N -2.953 117.396 120.570 -0.368 0.000 3.891 155 I HA 0.619 4.786 4.170 -0.005 0.000 0.331 155 I C 1.224 177.231 176.117 -0.183 0.000 1.406 155 I CA 0.038 61.156 61.300 -0.302 0.000 1.139 155 I CB -0.320 37.424 38.000 -0.427 0.000 1.056 155 I HN 0.325 nan 8.210 nan 0.000 0.399 156 G N 1.437 110.150 108.800 -0.144 0.000 2.157 156 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.248 156 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.248 156 G C -0.198 174.664 174.900 -0.063 0.000 0.979 156 G CA 0.275 45.323 45.100 -0.085 0.000 0.650 156 G HN 0.569 nan 8.290 nan 0.000 0.529 157 D N 1.274 121.625 120.400 -0.080 0.000 2.396 157 D HA 0.496 5.133 4.640 -0.005 0.000 0.225 157 D C 1.639 177.951 176.300 0.020 0.000 1.121 157 D CA 0.461 54.448 54.000 -0.023 0.000 0.853 157 D CB 0.706 41.483 40.800 -0.037 0.000 1.043 157 D HN 0.253 nan 8.370 nan 0.000 0.500 158 T N -0.376 114.200 114.554 0.037 0.000 3.105 158 T HA 0.083 4.430 4.350 -0.005 0.000 0.253 158 T C 1.246 175.992 174.700 0.076 0.000 1.047 158 T CA -0.046 62.084 62.100 0.050 0.000 0.944 158 T CB 0.306 69.190 68.868 0.027 0.000 1.016 158 T HN 0.187 nan 8.240 nan 0.000 0.544 159 T N 0.970 115.588 114.554 0.106 0.000 3.021 159 T HA 0.285 4.632 4.350 -0.005 0.000 0.245 159 T C 0.227 175.018 174.700 0.151 0.000 1.028 159 T CA -0.448 61.718 62.100 0.110 0.000 1.139 159 T CB -0.283 68.650 68.868 0.108 0.000 0.884 159 T HN 0.457 nan 8.240 nan 0.000 0.457 160 F N 4.946 124.922 119.950 0.044 0.000 2.629 160 F HA 0.225 4.750 4.527 -0.004 0.000 0.369 160 F C 0.565 176.392 175.800 0.046 0.000 1.125 160 F CA -0.512 57.522 58.000 0.056 0.000 1.330 160 F CB 0.339 39.373 39.000 0.057 0.000 1.071 160 F HN 0.081 nan 8.300 nan 0.000 0.595 161 R N 6.033 126.278 120.500 -0.424 0.000 2.523 161 R HA 0.581 4.918 4.340 -0.005 0.000 0.278 161 R C -2.533 173.522 176.300 -0.409 0.000 1.150 161 R CA -1.104 54.880 56.100 -0.193 0.000 0.987 161 R CB 0.875 31.135 30.300 -0.068 0.000 1.232 161 R HN 0.642 nan 8.270 nan 0.000 0.424 162 L N 2.820 123.954 121.223 -0.148 0.000 2.305 162 L HA 0.461 4.798 4.340 -0.005 0.000 0.284 162 L C -0.667 176.207 176.870 0.005 0.000 1.013 162 L CA 0.203 54.995 54.840 -0.081 0.000 0.819 162 L CB 1.817 43.959 42.059 0.137 0.000 1.227 162 L HN 0.821 nan 8.230 nan 0.000 0.417 163 D N 2.509 122.896 120.400 -0.022 0.000 2.455 163 D HA 0.232 4.869 4.640 -0.005 0.000 0.228 163 D C 0.030 176.336 176.300 0.010 0.000 1.070 163 D CA 0.290 54.289 54.000 -0.001 0.000 0.881 163 D CB 0.515 41.304 40.800 -0.018 0.000 1.087 163 D HN 0.398 nan 8.370 nan 0.000 0.498 164 R N 0.032 120.536 120.500 0.008 0.000 2.905 164 R HA 0.566 4.903 4.340 -0.005 0.000 0.260 164 R C -0.758 175.558 176.300 0.027 0.000 1.086 164 R CA -0.988 55.122 56.100 0.017 0.000 0.978 164 R CB 1.292 31.599 30.300 0.011 0.000 1.215 164 R HN -0.144 nan 8.270 nan 0.000 0.480 165 K N -0.072 120.346 120.400 0.030 0.000 2.502 165 K HA 0.349 4.666 4.320 -0.005 0.000 0.252 165 K C -0.402 176.220 176.600 0.037 0.000 1.043 165 K CA -0.826 55.483 56.287 0.037 0.000 0.999 165 K CB 0.329 32.850 32.500 0.036 0.000 1.343 165 K HN 0.129 nan 8.250 nan 0.000 0.513 166 E N 1.506 121.732 120.200 0.043 0.000 2.360 166 E HA 0.073 4.421 4.350 -0.005 0.000 0.269 166 E C -1.714 174.914 176.600 0.048 0.000 1.022 166 E CA -1.662 54.768 56.400 0.050 0.000 0.887 166 E CB 0.677 30.413 29.700 0.061 0.000 0.990 166 E HN 0.495 nan 8.360 nan 0.000 0.426 167 P HA 0.138 nan 4.420 nan 0.000 0.275 167 P C 0.238 177.565 177.300 0.046 0.000 1.310 167 P CA 0.145 63.278 63.100 0.055 0.000 0.904 167 P CB 0.687 32.426 31.700 0.065 0.000 1.381 168 E N 1.131 121.353 120.200 0.038 0.000 2.160 168 E HA -0.157 4.190 4.350 -0.005 0.000 0.195 168 E C 1.762 178.378 176.600 0.026 0.000 0.991 168 E CA 1.134 57.553 56.400 0.032 0.000 0.810 168 E CB -1.202 28.513 29.700 0.025 0.000 0.742 168 E HN 0.306 nan 8.360 nan 0.000 0.466 169 L N -1.111 120.125 121.223 0.021 0.000 2.642 169 L HA -0.014 4.323 4.340 -0.005 0.000 0.236 169 L C 0.543 177.417 176.870 0.006 0.000 1.169 169 L CA 1.458 56.301 54.840 0.006 0.000 0.851 169 L CB -0.599 41.463 42.059 0.004 0.000 0.968 169 L HN -0.055 nan 8.230 nan 0.000 0.453 170 N N -0.684 118.032 118.700 0.027 0.000 2.230 170 N HA -0.004 4.733 4.740 -0.005 0.000 0.202 170 N C 1.367 176.919 175.510 0.071 0.000 1.119 170 N CA 0.583 53.657 53.050 0.040 0.000 0.851 170 N CB 0.126 38.643 38.487 0.051 0.000 0.990 170 N HN 0.558 nan 8.380 nan 0.000 0.497 171 T N -1.685 112.908 114.554 0.065 0.000 2.881 171 T HA -0.063 4.284 4.350 -0.005 0.000 0.270 171 T C 1.495 176.290 174.700 0.158 0.000 1.068 171 T CA 0.659 62.823 62.100 0.106 0.000 1.131 171 T CB -0.382 68.533 68.868 0.077 0.000 0.871 171 T HN 0.198 nan 8.240 nan 0.000 0.479 172 A N 1.000 123.861 122.820 0.068 0.000 2.665 172 A HA -0.149 4.168 4.320 -0.005 0.000 0.301 172 A C 0.418 177.909 177.584 -0.154 0.000 1.509 172 A CA 0.638 52.680 52.037 0.008 0.000 0.789 172 A CB -2.646 16.406 19.000 0.085 0.000 1.024 172 A HN 0.774 nan 8.150 nan 0.000 0.460 173 I N 0.207 120.675 120.570 -0.171 0.000 2.618 173 I HA 0.138 4.305 4.170 -0.005 0.000 0.284 173 I C -1.727 174.120 176.117 -0.449 0.000 1.146 173 I CA -1.649 59.421 61.300 -0.384 0.000 1.425 173 I CB 0.390 38.311 38.000 -0.130 0.000 1.383 173 I HN 0.127 nan 8.210 nan 0.000 0.562 174 P HA 0.031 nan 4.420 nan 0.000 0.264 174 P C 0.829 177.976 177.300 -0.254 0.000 1.193 174 P CA 0.729 63.583 63.100 -0.411 0.000 0.763 174 P CB 0.663 32.127 31.700 -0.393 0.000 0.810 175 G N 2.181 110.854 108.800 -0.213 0.000 2.253 175 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.251 175 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.251 175 G C 0.220 175.042 174.900 -0.130 0.000 0.998 175 G CA 0.000 45.008 45.100 -0.153 0.000 0.621 175 G HN 0.621 nan 8.290 nan 0.000 0.524 176 D N 1.078 121.393 120.400 -0.142 0.000 2.348 176 D HA 0.410 5.047 4.640 -0.005 0.000 0.253 176 D C 1.330 177.567 176.300 -0.106 0.000 1.161 176 D CA -0.164 53.771 54.000 -0.108 0.000 0.876 176 D CB 0.570 41.308 40.800 -0.103 0.000 1.160 176 D HN 0.489 nan 8.370 nan 0.000 0.459 177 E N 2.455 122.605 120.200 -0.083 0.000 2.474 177 E HA 0.040 4.387 4.350 -0.005 0.000 0.194 177 E C 0.243 176.796 176.600 -0.078 0.000 1.041 177 E CA -0.085 56.268 56.400 -0.079 0.000 0.874 177 E CB 0.507 30.171 29.700 -0.061 0.000 0.914 177 E HN 0.285 nan 8.360 nan 0.000 0.498 178 R N 2.098 122.555 120.500 -0.071 0.000 2.570 178 R HA -0.027 4.310 4.340 -0.005 0.000 0.277 178 R C -0.178 176.066 176.300 -0.095 0.000 1.039 178 R CA 0.301 56.359 56.100 -0.070 0.000 1.065 178 R CB 0.148 30.418 30.300 -0.049 0.000 0.964 178 R HN 0.080 nan 8.270 nan 0.000 0.428 179 D N 0.612 120.937 120.400 -0.125 0.000 2.689 179 D HA -0.162 4.476 4.640 -0.005 0.000 0.237 179 D C -0.142 176.039 176.300 -0.198 0.000 1.148 179 D CA 1.736 55.631 54.000 -0.175 0.000 0.656 179 D CB -0.942 39.792 40.800 -0.110 0.000 1.050 179 D HN 0.755 nan 8.370 nan 0.000 0.426 180 T N -3.984 110.447 114.554 -0.204 0.000 2.864 180 T HA 0.787 5.134 4.350 -0.005 0.000 0.289 180 T C -0.028 174.594 174.700 -0.129 0.000 1.082 180 T CA -0.372 61.641 62.100 -0.145 0.000 1.009 180 T CB 3.695 72.511 68.868 -0.088 0.000 1.234 180 T HN 0.073 nan 8.240 nan 0.000 0.526 181 T N -0.384 114.182 114.554 0.019 0.000 2.677 181 T HA 0.620 4.967 4.350 -0.005 0.000 0.305 181 T C -1.389 173.472 174.700 0.268 0.000 1.569 181 T CA -0.167 62.009 62.100 0.127 0.000 0.984 181 T CB 1.017 69.997 68.868 0.187 0.000 1.629 181 T HN 1.343 nan 8.240 nan 0.000 0.494 182 S N 0.892 116.748 115.700 0.260 0.000 2.638 182 S HA 0.636 5.103 4.470 -0.005 0.000 0.298 182 S C -2.202 172.526 174.600 0.215 0.000 1.111 182 S CA -1.235 57.139 58.200 0.290 0.000 1.027 182 S CB 1.556 64.866 63.200 0.182 0.000 1.064 182 S HN 0.475 nan 8.310 nan 0.000 0.525 183 P HA -0.079 nan 4.420 nan 0.000 0.215 183 P C 1.608 178.853 177.300 -0.091 0.000 1.153 183 P CA 0.494 63.495 63.100 -0.165 0.000 0.853 183 P CB 0.016 31.601 31.700 -0.191 0.000 0.788 184 L N -0.376 120.842 121.223 -0.009 0.000 2.056 184 L HA -0.055 4.282 4.340 -0.005 0.000 0.207 184 L C 2.202 179.077 176.870 0.008 0.000 1.078 184 L CA 1.961 56.797 54.840 -0.007 0.000 0.749 184 L CB -1.596 40.470 42.059 0.012 0.000 0.901 184 L HN -0.132 nan 8.230 nan 0.000 0.433 185 A N -0.957 121.890 122.820 0.046 0.000 1.902 185 A HA -0.257 4.060 4.320 -0.005 0.000 0.217 185 A C 2.307 179.931 177.584 0.067 0.000 1.181 185 A CA 2.193 54.268 52.037 0.064 0.000 0.623 185 A CB -0.663 18.401 19.000 0.106 0.000 0.818 185 A HN 0.513 nan 8.150 nan 0.000 0.443 186 M N -0.001 119.647 119.600 0.080 0.000 2.200 186 M HA 0.082 4.560 4.480 -0.005 0.000 0.265 186 M C 2.110 178.412 176.300 0.003 0.000 1.066 186 M CA 1.439 56.788 55.300 0.082 0.000 1.127 186 M CB -0.619 32.042 32.600 0.101 0.000 1.379 186 M HN 0.369 nan 8.290 nan 0.000 0.420 187 A N -0.096 122.696 122.820 -0.047 0.000 1.902 187 A HA -0.185 4.132 4.320 -0.005 0.000 0.217 187 A C 2.176 179.733 177.584 -0.045 0.000 1.181 187 A CA 1.879 53.876 52.037 -0.066 0.000 0.623 187 A CB -0.606 18.344 19.000 -0.084 0.000 0.818 187 A HN 0.566 nan 8.150 nan 0.000 0.443 188 K N -0.168 120.214 120.400 -0.030 0.000 2.057 188 K HA -0.074 4.243 4.320 -0.005 0.000 0.207 188 K C 2.382 178.964 176.600 -0.030 0.000 1.049 188 K CA 1.509 57.778 56.287 -0.030 0.000 0.931 188 K CB -0.217 32.270 32.500 -0.021 0.000 0.714 188 K HN 0.404 nan 8.250 nan 0.000 0.440 189 S N 1.367 117.055 115.700 -0.020 0.000 2.368 189 S HA -0.120 4.347 4.470 -0.005 0.000 0.225 189 S C 1.821 176.413 174.600 -0.013 0.000 1.030 189 S CA 0.906 59.088 58.200 -0.031 0.000 0.999 189 S CB -0.214 62.968 63.200 -0.030 0.000 0.844 189 S HN 0.163 nan 8.310 nan 0.000 0.459 190 L N 2.146 123.368 121.223 -0.001 0.000 2.083 190 L HA -0.020 4.317 4.340 -0.005 0.000 0.209 190 L C 2.312 179.175 176.870 -0.012 0.000 1.083 190 L CA 1.681 56.525 54.840 0.006 0.000 0.752 190 L CB -0.522 41.533 42.059 -0.006 0.000 0.899 190 L HN 0.169 nan 8.230 nan 0.000 0.433 191 R N -0.379 120.099 120.500 -0.036 0.000 2.073 191 R HA -0.178 4.159 4.340 -0.005 0.000 0.234 191 R C 2.273 178.559 176.300 -0.024 0.000 1.134 191 R CA 1.760 57.831 56.100 -0.048 0.000 0.952 191 R CB -0.142 30.121 30.300 -0.061 0.000 0.850 191 R HN 0.346 nan 8.270 nan 0.000 0.433 192 K N 0.295 120.682 120.400 -0.022 0.000 2.097 192 K HA -0.126 4.191 4.320 -0.005 0.000 0.206 192 K C 2.138 178.743 176.600 0.008 0.000 1.049 192 K CA 1.394 57.671 56.287 -0.017 0.000 0.933 192 K CB -0.108 32.370 32.500 -0.038 0.000 0.717 192 K HN 0.236 nan 8.250 nan 0.000 0.442 193 L N 0.461 121.699 121.223 0.024 0.000 2.072 193 L HA -0.126 4.212 4.340 -0.005 0.000 0.205 193 L C 2.611 179.524 176.870 0.072 0.000 1.079 193 L CA 1.524 56.405 54.840 0.068 0.000 0.752 193 L CB -0.621 41.497 42.059 0.099 0.000 0.906 193 L HN 0.365 nan 8.230 nan 0.000 0.436 194 T N -3.784 110.808 114.554 0.064 0.000 3.051 194 T HA 0.138 4.486 4.350 -0.005 0.000 0.255 194 T C 1.538 176.299 174.700 0.101 0.000 1.085 194 T CA 0.287 62.443 62.100 0.093 0.000 1.109 194 T CB 0.176 69.107 68.868 0.106 0.000 0.921 194 T HN 0.189 nan 8.240 nan 0.000 0.488 195 L N -0.244 121.013 121.223 0.056 0.000 2.766 195 L HA 0.490 4.827 4.340 -0.005 0.000 0.241 195 L C 1.877 178.766 176.870 0.031 0.000 1.080 195 L CA -0.063 54.811 54.840 0.057 0.000 0.909 195 L CB -0.150 41.922 42.059 0.020 0.000 1.277 195 L HN 0.357 nan 8.230 nan 0.000 0.510 196 G N -0.488 108.322 108.800 0.016 0.000 2.504 196 G HA2 0.070 4.027 3.960 -0.005 0.000 0.257 196 G HA3 0.070 4.027 3.960 -0.005 0.000 0.257 196 G C -0.266 174.641 174.900 0.012 0.000 1.451 196 G CA -0.129 44.975 45.100 0.006 0.000 1.059 196 G HN 0.048 nan 8.290 nan 0.000 0.550 197 D N -0.025 120.378 120.400 0.004 0.000 2.559 197 D HA 0.292 4.930 4.640 -0.005 0.000 0.234 197 D C 1.818 178.124 176.300 0.011 0.000 1.226 197 D CA 0.229 54.233 54.000 0.007 0.000 0.830 197 D CB 0.755 41.555 40.800 0.001 0.000 1.028 197 D HN 0.293 nan 8.370 nan 0.000 0.492 198 A N 0.067 122.896 122.820 0.015 0.000 1.969 198 A HA 0.037 4.354 4.320 -0.005 0.000 0.218 198 A C 1.041 178.674 177.584 0.081 0.000 1.169 198 A CA 0.796 52.847 52.037 0.023 0.000 0.635 198 A CB 0.101 19.105 19.000 0.006 0.000 0.810 198 A HN 0.218 nan 8.150 nan 0.000 0.445 199 L N -1.585 119.683 121.223 0.075 0.000 2.341 199 L HA 0.664 5.001 4.340 -0.005 0.000 0.267 199 L C 0.379 177.270 176.870 0.036 0.000 1.009 199 L CA -0.991 53.894 54.840 0.076 0.000 0.819 199 L CB 1.882 43.989 42.059 0.080 0.000 1.323 199 L HN 0.168 nan 8.230 nan 0.000 0.425 200 A N 0.805 123.638 122.820 0.023 0.000 2.346 200 A HA 0.475 4.792 4.320 -0.005 0.000 0.252 200 A C 1.258 178.838 177.584 -0.006 0.000 1.089 200 A CA 0.369 52.409 52.037 0.005 0.000 0.797 200 A CB 0.306 19.305 19.000 -0.002 0.000 1.047 200 A HN 0.957 nan 8.150 nan 0.000 0.494 201 G N 0.734 109.527 108.800 -0.012 0.000 2.631 201 G HA2 -0.235 3.723 3.960 -0.005 0.000 0.219 201 G HA3 -0.235 3.723 3.960 -0.005 0.000 0.219 201 G C -0.604 174.272 174.900 -0.040 0.000 1.214 201 G CA 1.773 46.859 45.100 -0.022 0.000 0.785 201 G HN 0.610 nan 8.290 nan 0.000 0.596 202 P HA -0.084 nan 4.420 nan 0.000 0.215 202 P C 1.891 179.132 177.300 -0.099 0.000 1.153 202 P CA 1.525 64.582 63.100 -0.072 0.000 0.853 202 P CB -0.042 31.623 31.700 -0.059 0.000 0.788 203 Q N -1.012 118.744 119.800 -0.074 0.000 2.079 203 Q HA -0.115 4.222 4.340 -0.005 0.000 0.200 203 Q C 2.313 178.265 176.000 -0.081 0.000 0.974 203 Q CA 1.398 57.151 55.803 -0.083 0.000 0.840 203 Q CB -0.717 28.003 28.738 -0.031 0.000 0.898 203 Q HN 0.153 nan 8.270 nan 0.000 0.430 204 R N -0.018 120.458 120.500 -0.040 0.000 2.081 204 R HA -0.107 4.230 4.340 -0.005 0.000 0.235 204 R C 2.000 178.272 176.300 -0.045 0.000 1.131 204 R CA 1.342 57.434 56.100 -0.014 0.000 0.960 204 R CB -0.301 30.004 30.300 0.009 0.000 0.856 204 R HN 0.284 nan 8.270 nan 0.000 0.436 205 A N 0.393 123.164 122.820 -0.082 0.000 1.933 205 A HA -0.223 4.094 4.320 -0.005 0.000 0.218 205 A C 2.059 179.525 177.584 -0.196 0.000 1.175 205 A CA 1.549 53.518 52.037 -0.113 0.000 0.628 205 A CB -0.529 18.402 19.000 -0.115 0.000 0.814 205 A HN 0.440 nan 8.150 nan 0.000 0.444 206 Q N -0.602 119.021 119.800 -0.295 0.000 2.079 206 Q HA -0.108 4.229 4.340 -0.005 0.000 0.200 206 Q C 1.845 177.484 176.000 -0.600 0.000 0.974 206 Q CA 1.670 57.115 55.803 -0.597 0.000 0.840 206 Q CB -0.511 27.766 28.738 -0.769 0.000 0.898 206 Q HN 0.501 nan 8.270 nan 0.000 0.430 207 L N -0.598 120.475 121.223 -0.249 0.000 2.046 207 L HA -0.097 4.240 4.340 -0.005 0.000 0.208 207 L C 2.076 179.002 176.870 0.093 0.000 1.077 207 L CA 1.535 56.402 54.840 0.044 0.000 0.747 207 L CB -0.763 41.360 42.059 0.105 0.000 0.896 207 L HN 0.151 nan 8.230 nan 0.000 0.432 208 V N -0.084 119.853 119.914 0.038 0.000 2.295 208 V HA -0.313 3.804 4.120 -0.005 0.000 0.246 208 V C 2.342 178.470 176.094 0.056 0.000 1.049 208 V CA 2.024 64.382 62.300 0.096 0.000 1.024 208 V CB -0.772 31.097 31.823 0.078 0.000 0.648 208 V HN 0.577 nan 8.190 nan 0.000 0.447 209 D N -1.138 119.231 120.400 -0.051 0.000 2.117 209 D HA -0.212 4.425 4.640 -0.005 0.000 0.197 209 D C 1.986 178.343 176.300 0.094 0.000 0.987 209 D CA 1.419 55.389 54.000 -0.049 0.000 0.829 209 D CB -0.118 40.583 40.800 -0.165 0.000 0.961 209 D HN 0.447 nan 8.370 nan 0.000 0.460 210 W N 0.703 122.019 121.300 0.027 0.000 2.355 210 W HA -0.049 4.609 4.660 -0.004 0.000 0.309 210 W C 2.299 178.838 176.519 0.033 0.000 1.206 210 W CA 0.447 57.809 57.345 0.029 0.000 1.284 210 W CB -1.180 28.297 29.460 0.029 0.000 1.145 210 W HN 0.148 nan 8.180 nan 0.000 0.502 211 L N 0.227 121.623 121.223 0.288 0.000 2.042 211 L HA -0.238 4.099 4.340 -0.005 0.000 0.210 211 L C 2.414 179.376 176.870 0.154 0.000 1.076 211 L CA 1.499 56.456 54.840 0.194 0.000 0.749 211 L CB -0.862 41.310 42.059 0.189 0.000 0.893 211 L HN -0.081 nan 8.230 nan 0.000 0.432 212 K N -0.135 120.356 120.400 0.152 0.000 2.147 212 K HA -0.104 4.213 4.320 -0.005 0.000 0.205 212 K C 1.785 178.438 176.600 0.088 0.000 1.049 212 K CA 1.188 57.546 56.287 0.117 0.000 0.936 212 K CB -0.344 32.200 32.500 0.072 0.000 0.722 212 K HN 0.390 nan 8.250 nan 0.000 0.446 213 G N 1.148 110.008 108.800 0.100 0.000 3.181 213 G HA2 -0.109 3.848 3.960 -0.005 0.000 0.219 213 G HA3 -0.109 3.848 3.960 -0.005 0.000 0.219 213 G C 0.112 175.019 174.900 0.011 0.000 1.182 213 G CA -0.396 44.746 45.100 0.072 0.000 0.791 213 G HN 0.170 nan 8.290 nan 0.000 0.537 214 N N 0.833 119.540 118.700 0.013 0.000 2.458 214 N HA 0.070 4.807 4.740 -0.005 0.000 0.258 214 N C 1.577 177.025 175.510 -0.103 0.000 1.219 214 N CA 0.949 53.967 53.050 -0.053 0.000 0.902 214 N CB 1.063 39.548 38.487 -0.004 0.000 1.076 214 N HN 0.034 nan 8.380 nan 0.000 0.455 215 T N -1.911 112.510 114.554 -0.222 0.000 3.054 215 T HA 0.025 4.372 4.350 -0.005 0.000 0.255 215 T C 1.129 175.768 174.700 -0.103 0.000 1.035 215 T CA 0.592 62.573 62.100 -0.197 0.000 0.941 215 T CB -0.454 68.185 68.868 -0.382 0.000 1.026 215 T HN 0.540 nan 8.240 nan 0.000 0.533 216 T N -2.237 112.269 114.554 -0.079 0.000 3.092 216 T HA 0.390 4.737 4.350 -0.005 0.000 0.258 216 T C 1.688 176.373 174.700 -0.025 0.000 1.031 216 T CA 0.262 62.344 62.100 -0.031 0.000 0.925 216 T CB 0.083 68.940 68.868 -0.017 0.000 1.036 216 T HN 0.339 nan 8.240 nan 0.000 0.544 217 G N 0.351 109.141 108.800 -0.017 0.000 3.233 217 G HA2 0.412 4.369 3.960 -0.005 0.000 0.234 217 G HA3 0.412 4.369 3.960 -0.005 0.000 0.234 217 G C 1.295 176.195 174.900 0.001 0.000 1.137 217 G CA 0.073 45.170 45.100 -0.006 0.000 0.763 217 G HN 0.506 nan 8.290 nan 0.000 0.549 218 G N 0.789 109.590 108.800 0.001 0.000 2.475 218 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.220 218 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.220 218 G C 1.490 176.392 174.900 0.003 0.000 1.125 218 G CA 0.763 45.866 45.100 0.006 0.000 0.755 218 G HN 0.477 nan 8.290 nan 0.000 0.565 219 Q N -0.083 119.718 119.800 0.001 0.000 2.247 219 Q HA 0.369 4.706 4.340 -0.005 0.000 0.204 219 Q C 1.541 177.538 176.000 -0.005 0.000 0.872 219 Q CA -0.087 55.716 55.803 0.000 0.000 0.951 219 Q CB 1.010 29.753 28.738 0.009 0.000 1.099 219 Q HN 0.391 nan 8.270 nan 0.000 0.501 220 S N -0.853 114.843 115.700 -0.007 0.000 3.997 220 S HA 0.279 4.747 4.470 -0.005 0.000 0.204 220 S C 1.458 176.050 174.600 -0.014 0.000 1.001 220 S CA -0.527 57.667 58.200 -0.010 0.000 1.662 220 S CB -0.268 62.928 63.200 -0.006 0.000 0.765 220 S HN 0.136 nan 8.310 nan 0.000 0.681 221 I N 1.784 122.349 120.570 -0.008 0.000 2.194 221 I HA -0.259 3.908 4.170 -0.005 0.000 0.246 221 I C 2.659 178.775 176.117 -0.001 0.000 1.093 221 I CA 1.456 62.751 61.300 -0.008 0.000 1.355 221 I CB -0.398 37.602 38.000 0.000 0.000 1.046 221 I HN 0.353 nan 8.210 nan 0.000 0.413 222 R N 0.618 121.124 120.500 0.010 0.000 2.117 222 R HA -0.179 4.158 4.340 -0.005 0.000 0.243 222 R C 2.332 178.624 176.300 -0.014 0.000 1.143 222 R CA 1.520 57.629 56.100 0.014 0.000 0.968 222 R CB -0.489 29.826 30.300 0.025 0.000 0.863 222 R HN 0.401 nan 8.270 nan 0.000 0.444 223 A N 0.280 123.088 122.820 -0.020 0.000 2.121 223 A HA -0.024 4.293 4.320 -0.005 0.000 0.218 223 A C 1.961 179.512 177.584 -0.055 0.000 1.154 223 A CA 1.450 53.468 52.037 -0.033 0.000 0.679 223 A CB -0.314 18.670 19.000 -0.026 0.000 0.795 223 A HN 0.453 nan 8.150 nan 0.000 0.458 224 G N -1.064 107.700 108.800 -0.060 0.000 3.233 224 G HA2 0.457 4.414 3.960 -0.005 0.000 0.234 224 G HA3 0.457 4.414 3.960 -0.005 0.000 0.234 224 G C 0.221 175.044 174.900 -0.128 0.000 1.137 224 G CA -0.204 44.847 45.100 -0.082 0.000 0.763 224 G HN 0.338 nan 8.290 nan 0.000 0.549 225 L N -0.141 120.991 121.223 -0.153 0.000 2.319 225 L HA 0.461 4.798 4.340 -0.005 0.000 0.267 225 L C -2.397 174.217 176.870 -0.426 0.000 1.011 225 L CA -2.397 52.256 54.840 -0.311 0.000 0.818 225 L CB 1.946 43.925 42.059 -0.134 0.000 1.316 225 L HN -0.228 nan 8.230 nan 0.000 0.432 226 P HA 0.016 nan 4.420 nan 0.000 0.265 226 P C 0.161 177.274 177.300 -0.312 0.000 1.193 226 P CA 0.069 62.794 63.100 -0.625 0.000 0.765 226 P CB 0.942 31.974 31.700 -1.113 0.000 0.823 227 A N 3.681 126.466 122.820 -0.059 0.000 2.024 227 A HA -0.224 4.093 4.320 -0.005 0.000 0.220 227 A C 1.674 179.341 177.584 0.139 0.000 1.164 227 A CA 1.645 53.704 52.037 0.037 0.000 0.643 227 A CB -1.231 17.794 19.000 0.042 0.000 0.806 227 A HN 0.769 nan 8.150 nan 0.000 0.451 228 H N -3.675 115.421 119.070 0.043 0.000 2.548 228 H HA -0.002 4.551 4.556 -0.005 0.000 0.265 228 H C -0.243 175.264 175.328 0.299 0.000 0.969 228 H CA -0.292 55.842 56.048 0.143 0.000 1.155 228 H CB -0.630 29.212 29.762 0.134 0.000 1.394 228 H HN 0.478 nan 8.280 nan 0.000 0.570 229 W N 1.955 123.068 121.300 -0.312 0.000 2.181 229 W HA 0.283 4.940 4.660 -0.005 0.000 0.335 229 W C 0.005 176.512 176.519 -0.019 0.000 1.310 229 W CA -0.843 56.376 57.345 -0.210 0.000 1.226 229 W CB 0.505 29.864 29.460 -0.169 0.000 1.155 229 W HN -0.214 nan 8.180 nan 0.000 0.565 230 V N 4.634 124.697 119.914 0.248 0.000 2.465 230 V HA 0.424 4.541 4.120 -0.005 0.000 0.279 230 V C 0.040 176.345 176.094 0.352 0.000 1.045 230 V CA -0.760 61.682 62.300 0.236 0.000 0.938 230 V CB 0.946 32.853 31.823 0.140 0.000 0.986 230 V HN 0.251 nan 8.190 nan 0.000 0.467 231 V N 3.123 123.203 119.914 0.277 0.000 2.876 231 V HA 0.864 4.981 4.120 -0.005 0.000 0.312 231 V C 0.312 176.552 176.094 0.244 0.000 1.085 231 V CA -0.479 61.979 62.300 0.263 0.000 0.945 231 V CB 2.226 34.149 31.823 0.167 0.000 1.017 231 V HN 0.958 nan 8.190 nan 0.000 0.428 232 G N 2.319 111.268 108.800 0.248 0.000 2.609 232 G HA2 0.764 4.721 3.960 -0.005 0.000 0.308 232 G HA3 0.764 4.721 3.960 -0.005 0.000 0.308 232 G C -1.538 173.437 174.900 0.125 0.000 1.369 232 G CA -0.270 44.955 45.100 0.208 0.000 0.958 232 G HN 0.808 nan 8.290 nan 0.000 0.499 233 D N 0.321 120.780 120.400 0.099 0.000 2.639 233 D HA 0.563 5.201 4.640 -0.005 0.000 0.271 233 D C -1.455 174.883 176.300 0.064 0.000 1.254 233 D CA -0.866 53.175 54.000 0.068 0.000 0.810 233 D CB 2.445 43.273 40.800 0.048 0.000 1.351 233 D HN 0.309 nan 8.370 nan 0.000 0.427 234 K N 0.561 120.997 120.400 0.059 0.000 2.565 234 K HA 0.422 4.739 4.320 -0.005 0.000 0.249 234 K C -0.801 175.831 176.600 0.052 0.000 0.958 234 K CA -0.292 56.029 56.287 0.058 0.000 0.806 234 K CB 1.499 34.047 32.500 0.079 0.000 1.194 234 K HN 0.615 nan 8.250 nan 0.000 0.434 235 T N -0.198 114.370 114.554 0.024 0.000 2.862 235 T HA 0.873 5.220 4.350 -0.005 0.000 0.276 235 T C 0.297 174.986 174.700 -0.019 0.000 0.974 235 T CA -0.654 61.447 62.100 0.002 0.000 0.966 235 T CB 1.582 70.427 68.868 -0.039 0.000 1.072 235 T HN 0.586 nan 8.240 nan 0.000 0.538 236 G N -1.177 107.585 108.800 -0.064 0.000 2.759 236 G HA2 0.686 4.643 3.960 -0.005 0.000 0.297 236 G HA3 0.686 4.643 3.960 -0.005 0.000 0.297 236 G C -1.623 173.128 174.900 -0.247 0.000 1.434 236 G CA -0.605 44.425 45.100 -0.117 0.000 0.980 236 G HN 1.124 nan 8.290 nan 0.000 0.531 237 A N 0.092 122.673 122.820 -0.398 0.000 2.466 237 A HA 0.780 5.097 4.320 -0.005 0.000 0.284 237 A C -0.074 177.217 177.584 -0.487 0.000 1.049 237 A CA -0.105 51.466 52.037 -0.776 0.000 0.760 237 A CB 0.304 18.357 19.000 -1.579 0.000 1.274 237 A HN 2.277 nan 8.150 nan 0.000 0.412 241 Y N 0.760 121.083 120.300 0.038 0.000 3.825 241 Y HA -0.107 4.442 4.550 -0.002 0.000 0.221 241 Y C 1.330 177.244 175.900 0.023 0.000 1.195 241 Y CA 1.389 59.490 58.100 0.001 0.000 1.699 241 Y CB -1.620 36.827 38.460 -0.021 0.000 1.531 241 Y HN 0.867 nan 8.280 nan 0.000 0.640 242 G N 0.043 108.921 108.800 0.131 0.000 2.321 242 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.287 242 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.287 242 G C 0.235 175.365 174.900 0.384 0.000 1.018 242 G CA 0.587 45.814 45.100 0.211 0.000 0.855 242 G HN 0.569 nan 8.290 nan 0.000 0.507 243 T N 1.428 116.192 114.554 0.349 0.000 2.817 243 T HA 0.455 4.802 4.350 -0.005 0.000 0.295 243 T C 0.507 175.346 174.700 0.231 0.000 0.958 243 T CA 0.942 63.178 62.100 0.227 0.000 1.157 243 T CB 0.878 69.829 68.868 0.139 0.000 0.898 243 T HN 0.312 nan 8.240 nan 0.000 0.536 244 T N 5.652 120.362 114.554 0.260 0.000 2.847 244 T HA 0.471 4.818 4.350 -0.005 0.000 0.291 244 T C -0.261 174.541 174.700 0.171 0.000 0.998 244 T CA -1.006 61.200 62.100 0.178 0.000 0.967 244 T CB 0.812 69.866 68.868 0.309 0.000 0.954 244 T HN 0.419 nan 8.240 nan 0.000 0.441 245 N N 1.981 120.729 118.700 0.080 0.000 2.469 245 N HA 0.760 5.497 4.740 -0.005 0.000 0.286 245 N C -1.468 174.117 175.510 0.125 0.000 1.275 245 N CA -0.698 52.458 53.050 0.177 0.000 0.790 245 N CB 2.115 40.706 38.487 0.174 0.000 1.446 245 N HN 0.605 nan 8.380 nan 0.000 0.501 246 D N 0.167 120.664 120.400 0.161 0.000 2.812 246 D HA 0.371 5.008 4.640 -0.005 0.000 0.210 246 D C -1.383 174.936 176.300 0.031 0.000 1.260 246 D CA -0.452 53.593 54.000 0.075 0.000 0.817 246 D CB 1.085 41.904 40.800 0.030 0.000 1.694 246 D HN 0.494 nan 8.370 nan 0.000 0.530 247 I N -0.059 120.529 120.570 0.030 0.000 2.582 247 I HA 1.003 5.170 4.170 -0.005 0.000 0.292 247 I C -1.129 174.984 176.117 -0.005 0.000 1.066 247 I CA -0.733 60.553 61.300 -0.022 0.000 1.053 247 I CB 1.929 39.930 38.000 0.003 0.000 1.241 247 I HN 0.438 nan 8.210 nan 0.000 0.421 248 A N 4.844 127.643 122.820 -0.036 0.000 2.594 248 A HA 0.820 5.137 4.320 -0.005 0.000 0.291 248 A C -1.487 176.043 177.584 -0.090 0.000 1.105 248 A CA -0.664 51.356 52.037 -0.028 0.000 0.694 248 A CB 2.013 21.009 19.000 -0.007 0.000 1.291 248 A HN 0.571 nan 8.150 nan 0.000 0.410 249 V N 1.499 121.341 119.914 -0.121 0.000 2.417 249 V HA 0.520 4.637 4.120 -0.005 0.000 0.291 249 V C -0.566 175.286 176.094 -0.403 0.000 1.024 249 V CA -0.115 61.980 62.300 -0.342 0.000 0.861 249 V CB 1.053 32.633 31.823 -0.406 0.000 0.985 249 V HN 0.637 nan 8.190 nan 0.000 0.436 250 I N 3.834 124.104 120.570 -0.501 0.000 2.465 250 I HA 0.411 4.579 4.170 -0.005 0.000 0.291 250 I C -0.846 174.971 176.117 -0.501 0.000 1.014 250 I CA -0.370 60.746 61.300 -0.306 0.000 1.093 250 I CB 2.021 39.954 38.000 -0.111 0.000 1.267 250 I HN 0.519 nan 8.210 nan 0.000 0.431 251 W N 8.089 129.287 121.300 -0.170 0.000 2.299 251 W HA 0.326 4.983 4.660 -0.005 0.000 0.319 251 W C -2.459 173.763 176.519 -0.495 0.000 1.008 251 W CA -1.473 55.717 57.345 -0.258 0.000 1.384 251 W CB 1.523 30.892 29.460 -0.152 0.000 1.220 251 W HN 0.186 nan 8.180 nan 0.000 0.402 255 D N 0.947 121.336 120.400 -0.017 0.000 2.358 255 D HA 0.171 4.808 4.640 -0.005 0.000 0.224 255 D C 0.204 176.492 176.300 -0.019 0.000 1.123 255 D CA -0.041 53.955 54.000 -0.006 0.000 0.833 255 D CB 0.103 40.908 40.800 0.008 0.000 0.946 255 D HN -0.036 nan 8.370 nan 0.000 0.505 256 R N 0.340 120.801 120.500 -0.066 0.000 2.549 256 R HA 0.666 5.003 4.340 -0.005 0.000 0.267 256 R C 0.138 176.394 176.300 -0.073 0.000 1.045 256 R CA -0.488 55.563 56.100 -0.081 0.000 1.115 256 R CB 0.860 31.076 30.300 -0.139 0.000 1.121 256 R HN 0.112 nan 8.270 nan 0.000 0.543 257 A N 3.394 126.169 122.820 -0.074 0.000 2.531 257 A HA 0.192 4.509 4.320 -0.005 0.000 0.236 257 A C -1.970 175.509 177.584 -0.175 0.000 1.062 257 A CA -0.833 51.159 52.037 -0.076 0.000 0.760 257 A CB -0.534 18.422 19.000 -0.073 0.000 0.995 257 A HN 0.496 nan 8.150 nan 0.000 0.501 258 P HA 0.278 nan 4.420 nan 0.000 0.270 258 P C -0.858 176.194 177.300 -0.413 0.000 1.223 258 P CA 0.182 62.952 63.100 -0.551 0.000 0.785 258 P CB 0.536 31.663 31.700 -0.954 0.000 0.923 259 L N 0.730 121.685 121.223 -0.447 0.000 2.342 259 L HA 0.558 4.895 4.340 -0.005 0.000 0.271 259 L C -0.203 176.489 176.870 -0.297 0.000 1.008 259 L CA -1.274 53.390 54.840 -0.293 0.000 0.818 259 L CB 2.175 44.101 42.059 -0.222 0.000 1.296 259 L HN 0.061 nan 8.230 nan 0.000 0.427 260 V N 3.425 123.214 119.914 -0.208 0.000 2.409 260 V HA 0.470 4.587 4.120 -0.005 0.000 0.291 260 V C -0.655 175.361 176.094 -0.131 0.000 1.020 260 V CA -0.457 61.736 62.300 -0.179 0.000 0.848 260 V CB 1.961 33.694 31.823 -0.150 0.000 0.990 260 V HN 0.449 nan 8.190 nan 0.000 0.430 261 L N 6.534 127.685 121.223 -0.120 0.000 2.385 261 L HA 0.805 5.143 4.340 -0.005 0.000 0.273 261 L C -0.863 175.929 176.870 -0.129 0.000 0.990 261 L CA -0.165 54.611 54.840 -0.106 0.000 0.821 261 L CB 2.109 44.124 42.059 -0.074 0.000 1.279 261 L HN 0.406 nan 8.230 nan 0.000 0.412 262 V N 3.312 123.118 119.914 -0.179 0.000 2.444 262 V HA 0.629 4.746 4.120 -0.005 0.000 0.294 262 V C -0.318 175.585 176.094 -0.319 0.000 1.022 262 V CA -0.254 61.863 62.300 -0.305 0.000 0.850 262 V CB 1.963 33.518 31.823 -0.447 0.000 0.992 262 V HN 0.865 nan 8.190 nan 0.000 0.426 263 T N 1.917 116.311 114.554 -0.268 0.000 2.864 263 T HA 0.647 4.994 4.350 -0.005 0.000 0.310 263 T C -1.121 173.564 174.700 -0.024 0.000 1.040 263 T CA -0.590 61.419 62.100 -0.152 0.000 0.977 263 T CB 0.591 69.421 68.868 -0.064 0.000 0.976 263 T HN 0.271 nan 8.240 nan 0.000 0.459 264 Y N 2.644 122.813 120.300 -0.220 0.000 2.377 264 Y HA 0.774 5.322 4.550 -0.004 0.000 0.339 264 Y C -0.649 175.175 175.900 -0.128 0.000 1.011 264 Y CA -2.414 55.506 58.100 -0.300 0.000 1.093 264 Y CB 1.775 39.780 38.460 -0.758 0.000 1.201 264 Y HN 0.801 nan 8.280 nan 0.000 0.455 265 F N 1.608 121.613 119.950 0.091 0.000 2.596 265 F HA 0.592 5.116 4.527 -0.004 0.000 0.311 265 F C -0.914 175.033 175.800 0.245 0.000 1.116 265 F CA -0.430 57.678 58.000 0.180 0.000 0.957 265 F CB 2.048 41.123 39.000 0.126 0.000 1.250 265 F HN 0.387 nan 8.300 nan 0.000 0.444 266 T N 4.483 118.767 114.554 -0.451 0.000 2.883 266 T HA 0.578 4.925 4.350 -0.005 0.000 0.301 266 T C -1.379 172.982 174.700 -0.564 0.000 1.158 266 T CA -0.332 61.565 62.100 -0.338 0.000 1.007 266 T CB 1.773 70.619 68.868 -0.036 0.000 1.186 266 T HN 0.770 nan 8.240 nan 0.000 0.499 267 Q N 1.887 121.531 119.800 -0.260 0.000 2.445 267 Q HA 0.411 4.748 4.340 -0.005 0.000 0.281 267 Q C -1.878 174.140 176.000 0.030 0.000 1.101 267 Q CA -2.173 53.539 55.803 -0.152 0.000 0.833 267 Q CB 1.856 30.548 28.738 -0.077 0.000 1.416 267 Q HN 0.332 nan 8.270 nan 0.000 0.451 268 P HA -0.112 nan 4.420 nan 0.000 0.219 268 P C -0.685 176.716 177.300 0.167 0.000 1.150 268 P CA 1.051 64.206 63.100 0.091 0.000 0.814 268 P CB 0.389 32.115 31.700 0.043 0.000 0.787 269 Q N -0.519 119.328 119.800 0.077 0.000 2.256 269 Q HA 0.192 4.529 4.340 -0.005 0.000 0.254 269 Q C 1.174 177.026 176.000 -0.248 0.000 0.916 269 Q CA -0.018 55.764 55.803 -0.035 0.000 0.932 269 Q CB 0.509 29.210 28.738 -0.062 0.000 1.207 269 Q HN 0.098 nan 8.270 nan 0.000 0.426 270 Q N 1.903 121.353 119.800 -0.584 0.000 2.181 270 Q HA -0.196 4.141 4.340 -0.005 0.000 0.205 270 Q C 0.167 175.824 176.000 -0.571 0.000 0.980 270 Q CA 1.715 56.802 55.803 -1.193 0.000 0.862 270 Q CB 0.351 28.537 28.738 -0.920 0.000 0.905 270 Q HN 0.826 nan 8.270 nan 0.000 0.429 271 D N -0.833 119.363 120.400 -0.340 0.000 2.427 271 D HA 0.160 4.797 4.640 -0.005 0.000 0.224 271 D C -0.234 175.926 176.300 -0.234 0.000 1.157 271 D CA 0.027 53.874 54.000 -0.255 0.000 0.828 271 D CB -0.079 40.603 40.800 -0.197 0.000 0.974 271 D HN 0.227 nan 8.370 nan 0.000 0.498 272 A N 0.951 123.650 122.820 -0.202 0.000 2.483 272 A HA 0.217 4.534 4.320 -0.005 0.000 0.238 272 A C 0.685 178.118 177.584 -0.250 0.000 1.070 272 A CA -0.173 51.775 52.037 -0.150 0.000 0.770 272 A CB 0.573 19.539 19.000 -0.056 0.000 1.008 272 A HN -0.007 nan 8.150 nan 0.000 0.497 273 K N 1.012 121.284 120.400 -0.214 0.000 2.202 273 K HA 0.135 4.452 4.320 -0.005 0.000 0.264 273 K C -0.163 176.349 176.600 -0.147 0.000 1.010 273 K CA -0.174 55.922 56.287 -0.318 0.000 0.940 273 K CB 0.412 32.807 32.500 -0.174 0.000 0.983 273 K HN 0.720 nan 8.250 nan 0.000 0.475 274 W N 1.627 122.957 121.300 0.049 0.000 2.150 274 W HA 0.133 4.791 4.660 -0.003 0.000 0.341 274 W C 0.693 177.268 176.519 0.093 0.000 1.276 274 W CA -0.299 57.096 57.345 0.084 0.000 1.238 274 W CB 0.071 29.559 29.460 0.046 0.000 1.128 274 W HN 0.146 nan 8.180 nan 0.000 0.581 275 R N 2.131 122.853 120.500 0.371 0.000 2.651 275 R HA 0.136 4.473 4.340 -0.005 0.000 0.282 275 R C 0.959 177.304 176.300 0.075 0.000 1.565 275 R CA -0.461 55.742 56.100 0.171 0.000 1.661 275 R CB 0.371 30.729 30.300 0.097 0.000 1.189 275 R HN 0.514 nan 8.270 nan 0.000 0.621 276 K N 0.562 121.016 120.400 0.090 0.000 2.209 276 K HA -0.145 4.172 4.320 -0.005 0.000 0.204 276 K C 1.194 177.782 176.600 -0.020 0.000 1.048 276 K CA 1.604 57.911 56.287 0.033 0.000 0.940 276 K CB 0.284 32.805 32.500 0.036 0.000 0.729 276 K HN 0.386 nan 8.250 nan 0.000 0.451 277 D N 0.787 121.171 120.400 -0.027 0.000 2.218 277 D HA -0.131 4.506 4.640 -0.005 0.000 0.204 277 D C 1.774 178.009 176.300 -0.109 0.000 0.976 277 D CA 0.850 54.817 54.000 -0.054 0.000 0.853 277 D CB -0.375 40.400 40.800 -0.041 0.000 0.939 277 D HN -0.014 nan 8.370 nan 0.000 0.481 278 V N 1.055 120.861 119.914 -0.180 0.000 2.427 278 V HA -0.177 3.940 4.120 -0.005 0.000 0.248 278 V C 2.752 178.709 176.094 -0.228 0.000 1.051 278 V CA 0.962 63.080 62.300 -0.303 0.000 1.048 278 V CB -0.424 30.984 31.823 -0.691 0.000 0.666 278 V HN 0.217 nan 8.190 nan 0.000 0.456 279 L N 0.021 121.152 121.223 -0.152 0.000 2.093 279 L HA -0.095 4.242 4.340 -0.005 0.000 0.208 279 L C 2.746 179.571 176.870 -0.075 0.000 1.085 279 L CA 1.477 56.265 54.840 -0.087 0.000 0.755 279 L CB -0.904 41.136 42.059 -0.031 0.000 0.904 279 L HN 0.356 nan 8.230 nan 0.000 0.435 280 A N 0.353 123.131 122.820 -0.069 0.000 1.902 280 A HA -0.129 4.189 4.320 -0.005 0.000 0.217 280 A C 2.553 180.093 177.584 -0.073 0.000 1.181 280 A CA 1.696 53.697 52.037 -0.060 0.000 0.623 280 A CB -0.593 18.377 19.000 -0.052 0.000 0.818 280 A HN 0.386 nan 8.150 nan 0.000 0.443 281 A N -0.190 122.576 122.820 -0.089 0.000 1.898 281 A HA 0.203 4.520 4.320 -0.005 0.000 0.216 281 A C 2.487 180.013 177.584 -0.096 0.000 1.181 281 A CA 1.944 53.925 52.037 -0.092 0.000 0.620 281 A CB -0.947 17.989 19.000 -0.107 0.000 0.819 281 A HN 1.014 nan 8.150 nan 0.000 0.442 282 A N -0.101 122.654 122.820 -0.109 0.000 1.902 282 A HA 0.175 4.492 4.320 -0.005 0.000 0.217 282 A C 2.491 180.030 177.584 -0.075 0.000 1.181 282 A CA 2.025 53.998 52.037 -0.107 0.000 0.623 282 A CB -0.962 17.970 19.000 -0.114 0.000 0.818 282 A HN 1.010 nan 8.150 nan 0.000 0.443 283 A N -0.186 122.597 122.820 -0.062 0.000 1.898 283 A HA -0.157 4.160 4.320 -0.005 0.000 0.216 283 A C 2.132 179.696 177.584 -0.033 0.000 1.181 283 A CA 1.959 53.974 52.037 -0.037 0.000 0.620 283 A CB -0.472 18.512 19.000 -0.028 0.000 0.819 283 A HN 0.553 nan 8.150 nan 0.000 0.442 284 K N -0.261 120.107 120.400 -0.054 0.000 2.063 284 K HA -0.136 4.181 4.320 -0.005 0.000 0.208 284 K C 1.815 178.388 176.600 -0.044 0.000 1.048 284 K CA 1.724 57.974 56.287 -0.062 0.000 0.928 284 K CB -0.325 32.132 32.500 -0.071 0.000 0.713 284 K HN 0.518 nan 8.250 nan 0.000 0.442 285 I N 0.877 121.418 120.570 -0.048 0.000 2.163 285 I HA -0.250 3.917 4.170 -0.005 0.000 0.240 285 I C 2.269 178.373 176.117 -0.020 0.000 1.081 285 I CA 1.300 62.576 61.300 -0.040 0.000 1.353 285 I CB -0.235 37.728 38.000 -0.061 0.000 1.054 285 I HN 0.125 nan 8.210 nan 0.000 0.407 286 V N -1.935 117.968 119.914 -0.019 0.000 2.871 286 V HA -0.086 4.031 4.120 -0.005 0.000 0.256 286 V C 2.089 178.199 176.094 0.028 0.000 1.082 286 V CA 1.743 64.042 62.300 -0.001 0.000 1.105 286 V CB -1.247 30.568 31.823 -0.012 0.000 0.713 286 V HN 0.583 nan 8.190 nan 0.000 0.473 287 T N -3.043 111.544 114.554 0.053 0.000 3.086 287 T HA 0.138 4.485 4.350 -0.005 0.000 0.250 287 T C 0.808 175.606 174.700 0.164 0.000 1.074 287 T CA -0.035 62.147 62.100 0.138 0.000 0.988 287 T CB -0.243 68.776 68.868 0.253 0.000 0.988 287 T HN 0.506 nan 8.240 nan 0.000 0.530 288 E N 1.748 121.994 120.200 0.076 0.000 2.558 288 E HA 0.229 4.576 4.350 -0.005 0.000 0.255 288 E C 1.385 178.040 176.600 0.093 0.000 0.968 288 E CA 1.289 57.725 56.400 0.061 0.000 0.939 288 E CB 0.026 29.737 29.700 0.018 0.000 0.921 288 E HN 0.621 nan 8.360 nan 0.000 0.477 289 G N 4.410 113.283 108.800 0.123 0.000 2.199 289 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.254 289 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.254 289 G C 0.349 175.331 174.900 0.138 0.000 0.982 289 G CA 0.518 45.687 45.100 0.116 0.000 0.632 289 G HN 0.491 nan 8.290 nan 0.000 0.529 290 K N 0.000 120.517 120.400 0.195 0.000 2.780 290 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 290 K CA 0.000 56.343 56.287 0.093 0.000 0.838 290 K CB 0.000 32.525 32.500 0.042 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543