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_B 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 0.023 0.000 1.182 26 V CA 0.000 62.310 62.300 0.017 0.000 1.235 26 V CB 0.000 31.834 31.823 0.018 0.000 1.184 27 Q N 0.957 120.769 119.800 0.021 0.000 2.224 27 Q HA -0.125 4.215 4.340 -0.001 0.000 0.203 27 Q C 2.078 178.092 176.000 0.024 0.000 0.970 27 Q CA 2.322 58.141 55.803 0.026 0.000 0.865 27 Q CB -0.164 28.587 28.738 0.021 0.000 0.922 27 Q HN 0.832 nan 8.270 nan 0.000 0.445 28 Q N -0.319 119.491 119.800 0.015 0.000 2.172 28 Q HA -0.082 4.258 4.340 -0.001 0.000 0.200 28 Q C 2.133 178.135 176.000 0.004 0.000 0.964 28 Q CA 1.009 56.817 55.803 0.009 0.000 0.855 28 Q CB 0.154 28.895 28.738 0.005 0.000 0.918 28 Q HN 0.165 nan 8.270 nan 0.000 0.444 29 V N 0.896 120.814 119.914 0.007 0.000 2.358 29 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 29 V C 2.249 178.345 176.094 0.003 0.000 1.047 29 V CA 1.500 63.799 62.300 -0.001 0.000 1.035 29 V CB -0.416 31.411 31.823 0.006 0.000 0.658 29 V HN 0.349 nan 8.190 nan 0.000 0.452 30 Q N 0.690 120.512 119.800 0.038 0.000 2.084 30 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 30 Q C 2.339 178.379 176.000 0.067 0.000 0.978 30 Q CA 2.049 57.903 55.803 0.086 0.000 0.844 30 Q CB -0.440 28.363 28.738 0.108 0.000 0.898 30 Q HN 0.845 nan 8.270 nan 0.000 0.426 31 K N 0.513 120.937 120.400 0.040 0.000 2.057 31 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 31 K C 1.917 178.515 176.600 -0.004 0.000 1.049 31 K CA 1.259 57.564 56.287 0.030 0.000 0.931 31 K CB -0.206 32.306 32.500 0.020 0.000 0.714 31 K HN -0.010 nan 8.250 nan 0.000 0.440 32 K N 0.916 121.300 120.400 -0.027 0.000 2.097 32 K HA -0.014 4.305 4.320 -0.001 0.000 0.205 32 K C 2.228 178.760 176.600 -0.113 0.000 1.050 32 K CA 1.312 57.565 56.287 -0.057 0.000 0.938 32 K CB -0.189 32.278 32.500 -0.054 0.000 0.718 32 K HN 0.132 nan 8.250 nan 0.000 0.442 33 L N 0.454 121.575 121.223 -0.171 0.000 2.056 33 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 33 L C 2.594 179.201 176.870 -0.438 0.000 1.078 33 L CA 1.030 55.640 54.840 -0.383 0.000 0.749 33 L CB -0.576 41.135 42.059 -0.580 0.000 0.901 33 L HN 0.211 nan 8.230 nan 0.000 0.433 34 A N 0.082 122.785 122.820 -0.196 0.000 1.902 34 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 34 A C 2.525 180.114 177.584 0.007 0.000 1.181 34 A CA 1.724 53.779 52.037 0.031 0.000 0.623 34 A CB -0.639 18.460 19.000 0.166 0.000 0.818 34 A HN 0.401 nan 8.150 nan 0.000 0.443 35 A N -0.476 122.330 122.820 -0.023 0.000 1.898 35 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 35 A C 2.127 179.691 177.584 -0.033 0.000 1.181 35 A CA 1.696 53.724 52.037 -0.015 0.000 0.620 35 A CB -0.622 18.365 19.000 -0.020 0.000 0.819 35 A HN 0.733 nan 8.150 nan 0.000 0.442 36 L N 0.251 121.425 121.223 -0.081 0.000 2.017 36 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 36 L C 2.248 179.080 176.870 -0.064 0.000 1.073 36 L CA 2.784 57.565 54.840 -0.098 0.000 0.745 36 L CB -0.746 41.220 42.059 -0.155 0.000 0.894 36 L HN 0.612 nan 8.230 nan 0.000 0.432 37 E N -0.496 119.678 120.200 -0.044 0.000 2.085 37 E HA -0.312 4.038 4.350 -0.001 0.000 0.194 37 E C 2.283 178.956 176.600 0.122 0.000 0.994 37 E CA 1.532 57.985 56.400 0.089 0.000 0.801 37 E CB -0.129 29.672 29.700 0.168 0.000 0.743 37 E HN 0.525 nan 8.360 nan 0.000 0.453 38 K N 0.073 120.524 120.400 0.084 0.000 2.057 38 K HA -0.202 4.118 4.320 -0.001 0.000 0.207 38 K C 2.270 178.910 176.600 0.066 0.000 1.049 38 K CA 1.813 58.148 56.287 0.080 0.000 0.931 38 K CB 0.045 32.581 32.500 0.060 0.000 0.714 38 K HN 0.177 nan 8.250 nan 0.000 0.440 39 Q N -0.387 119.436 119.800 0.038 0.000 2.224 39 Q HA -0.103 4.237 4.340 -0.001 0.000 0.203 39 Q C 2.013 178.037 176.000 0.041 0.000 0.970 39 Q CA 1.531 57.349 55.803 0.025 0.000 0.865 39 Q CB 0.134 28.869 28.738 -0.006 0.000 0.922 39 Q HN 0.379 nan 8.270 nan 0.000 0.445 40 S N -1.055 114.681 115.700 0.060 0.000 2.461 40 S HA 0.063 4.533 4.470 -0.001 0.000 0.228 40 S C 1.633 176.380 174.600 0.246 0.000 1.005 40 S CA 0.594 58.860 58.200 0.111 0.000 0.942 40 S CB 0.087 63.309 63.200 0.036 0.000 0.776 40 S HN 0.501 nan 8.310 nan 0.000 0.514 41 G N 0.246 109.169 108.800 0.205 0.000 2.148 41 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.254 41 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.254 41 G C 0.383 175.398 174.900 0.193 0.000 0.981 41 G CA 0.225 45.429 45.100 0.174 0.000 0.670 41 G HN 1.190 nan 8.290 nan 0.000 0.528 42 G N -1.283 107.703 108.800 0.310 0.000 3.251 42 G HA2 0.716 4.676 3.960 -0.001 0.000 0.248 42 G HA3 0.716 4.676 3.960 -0.001 0.000 0.248 42 G C -0.570 174.427 174.900 0.162 0.000 1.320 42 G CA -0.370 44.781 45.100 0.085 0.000 0.982 42 G HN 0.565 nan 8.290 nan 0.000 0.575 43 R N -0.375 120.119 120.500 -0.011 0.000 2.343 43 R HA 0.574 4.913 4.340 -0.001 0.000 0.320 43 R C -1.505 175.079 176.300 0.474 0.000 0.956 43 R CA -0.597 55.627 56.100 0.206 0.000 0.836 43 R CB 1.203 31.541 30.300 0.063 0.000 1.151 43 R HN 0.358 nan 8.270 nan 0.000 0.450 44 L N 3.471 125.057 121.223 0.606 0.000 2.317 44 L HA 0.706 5.046 4.340 -0.001 0.000 0.281 44 L C -0.631 176.559 176.870 0.533 0.000 1.024 44 L CA -0.026 55.167 54.840 0.588 0.000 0.810 44 L CB 2.021 44.303 42.059 0.371 0.000 1.240 44 L HN 0.730 nan 8.230 nan 0.000 0.427 45 G N 4.450 113.326 108.800 0.127 0.000 2.626 45 G HA2 0.633 4.593 3.960 -0.001 0.000 0.304 45 G HA3 0.633 4.593 3.960 -0.001 0.000 0.304 45 G C -1.830 173.001 174.900 -0.114 0.000 1.385 45 G CA -0.395 44.652 45.100 -0.088 0.000 0.957 45 G HN 0.541 nan 8.290 nan 0.000 0.504 46 V N 0.744 120.677 119.914 0.031 0.000 2.760 46 V HA 0.868 4.988 4.120 -0.001 0.000 0.309 46 V C -0.145 175.935 176.094 -0.023 0.000 1.077 46 V CA -0.782 61.498 62.300 -0.033 0.000 0.910 46 V CB 1.847 33.673 31.823 0.006 0.000 1.008 46 V HN 1.268 nan 8.190 nan 0.000 0.424 47 A N 4.446 127.214 122.820 -0.086 0.000 2.442 47 A HA 0.827 5.146 4.320 -0.001 0.000 0.284 47 A C -1.577 175.960 177.584 -0.077 0.000 1.058 47 A CA -0.363 51.635 52.037 -0.066 0.000 0.738 47 A CB 1.315 20.266 19.000 -0.082 0.000 1.242 47 A HN 0.945 nan 8.150 nan 0.000 0.421 48 L N 3.533 124.725 121.223 -0.051 0.000 2.341 48 L HA 0.805 5.145 4.340 -0.001 0.000 0.278 48 L C -1.207 175.630 176.870 -0.055 0.000 1.005 48 L CA -0.357 54.448 54.840 -0.058 0.000 0.818 48 L CB 1.178 43.212 42.059 -0.042 0.000 1.259 48 L HN 0.586 nan 8.230 nan 0.000 0.418 49 I N 4.672 125.198 120.570 -0.073 0.000 2.389 49 I HA 0.361 4.530 4.170 -0.001 0.000 0.288 49 I C -0.514 175.550 176.117 -0.088 0.000 0.999 49 I CA -0.621 60.637 61.300 -0.071 0.000 1.129 49 I CB 1.629 39.586 38.000 -0.073 0.000 1.288 49 I HN 0.583 nan 8.210 nan 0.000 0.444 50 N N 4.362 123.017 118.700 -0.075 0.000 2.462 50 N HA 0.080 4.820 4.740 -0.001 0.000 0.242 50 N C 1.030 176.490 175.510 -0.084 0.000 1.010 50 N CA -0.215 52.782 53.050 -0.087 0.000 0.939 50 N CB 1.238 39.686 38.487 -0.065 0.000 1.127 50 N HN 0.718 nan 8.380 nan 0.000 0.509 51 T N 0.513 115.003 114.554 -0.107 0.000 3.098 51 T HA -0.023 4.327 4.350 -0.001 0.000 0.266 51 T C 1.615 176.274 174.700 -0.068 0.000 1.145 51 T CA 0.805 62.852 62.100 -0.088 0.000 1.092 51 T CB -0.040 68.764 68.868 -0.105 0.000 0.908 51 T HN 0.372 nan 8.240 nan 0.000 0.526 52 A N 2.779 125.557 122.820 -0.070 0.000 1.898 52 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 52 A C 1.909 179.470 177.584 -0.039 0.000 1.181 52 A CA 1.583 53.588 52.037 -0.053 0.000 0.620 52 A CB -0.309 18.657 19.000 -0.055 0.000 0.819 52 A HN 0.755 nan 8.150 nan 0.000 0.442 53 D N -4.170 116.207 120.400 -0.038 0.000 2.538 53 D HA 0.084 4.723 4.640 -0.001 0.000 0.241 53 D C 0.117 176.400 176.300 -0.029 0.000 1.297 53 D CA 0.108 54.091 54.000 -0.029 0.000 0.804 53 D CB -1.593 39.193 40.800 -0.023 0.000 1.122 53 D HN 0.484 nan 8.370 nan 0.000 0.519 54 N N 0.023 118.701 118.700 -0.036 0.000 2.800 54 N HA -0.196 4.544 4.740 -0.001 0.000 0.250 54 N C -0.490 175.002 175.510 -0.030 0.000 1.078 54 N CA 0.688 53.718 53.050 -0.035 0.000 0.804 54 N CB -1.021 37.449 38.487 -0.028 0.000 1.135 54 N HN 0.486 nan 8.380 nan 0.000 0.565 55 S N 0.058 115.740 115.700 -0.029 0.000 2.593 55 S HA 0.390 4.860 4.470 -0.001 0.000 0.269 55 S C 0.002 174.587 174.600 -0.025 0.000 1.334 55 S CA -0.248 57.939 58.200 -0.022 0.000 1.015 55 S CB 1.724 64.913 63.200 -0.019 0.000 0.912 55 S HN 0.233 nan 8.310 nan 0.000 0.541 56 Q N 0.131 119.921 119.800 -0.016 0.000 2.451 56 Q HA 0.768 5.107 4.340 -0.001 0.000 0.281 56 Q C -1.185 174.813 176.000 -0.004 0.000 1.099 56 Q CA -1.083 54.711 55.803 -0.016 0.000 0.806 56 Q CB 2.184 30.914 28.738 -0.013 0.000 1.419 56 Q HN 0.543 nan 8.270 nan 0.000 0.427 60 Y N 2.426 122.737 120.300 0.018 0.000 2.301 60 Y HA 0.420 4.970 4.550 -0.001 0.000 0.325 60 Y C 0.326 176.277 175.900 0.084 0.000 1.103 60 Y CA -0.599 57.527 58.100 0.044 0.000 1.182 60 Y CB 1.292 39.775 38.460 0.037 0.000 1.139 60 Y HN 0.619 nan 8.280 nan 0.000 0.443 61 R N 2.739 123.131 120.500 -0.180 0.000 3.627 61 R HA -0.285 4.055 4.340 -0.001 0.000 0.281 61 R C 1.055 177.450 176.300 0.158 0.000 1.140 61 R CA 0.736 56.841 56.100 0.008 0.000 0.761 61 R CB -1.485 28.911 30.300 0.159 0.000 1.181 61 R HN 0.691 nan 8.270 nan 0.000 0.472 62 A N 0.288 123.159 122.820 0.085 0.000 2.070 62 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 62 A C 1.437 179.081 177.584 0.100 0.000 1.159 62 A CA 1.533 53.619 52.037 0.082 0.000 0.656 62 A CB 0.029 19.053 19.000 0.040 0.000 0.800 62 A HN 0.329 nan 8.150 nan 0.000 0.453 63 D N -0.332 120.123 120.400 0.091 0.000 2.369 63 D HA 0.093 4.732 4.640 -0.001 0.000 0.211 63 D C 0.090 176.451 176.300 0.102 0.000 1.077 63 D CA 0.045 54.093 54.000 0.082 0.000 0.842 63 D CB 0.226 41.050 40.800 0.040 0.000 0.947 63 D HN 0.587 nan 8.370 nan 0.000 0.509 64 E N 0.977 121.271 120.200 0.157 0.000 2.349 64 E HA 0.281 4.631 4.350 -0.001 0.000 0.265 64 E C 0.218 176.930 176.600 0.187 0.000 1.064 64 E CA -0.316 56.146 56.400 0.104 0.000 0.886 64 E CB 1.542 31.264 29.700 0.035 0.000 1.036 64 E HN -0.123 nan 8.360 nan 0.000 0.413 65 R N 1.528 122.029 120.500 0.003 0.000 2.410 65 R HA 0.406 4.745 4.340 -0.001 0.000 0.288 65 R C -0.882 175.351 176.300 -0.111 0.000 1.051 65 R CA -0.160 55.971 56.100 0.052 0.000 1.021 65 R CB 0.565 30.848 30.300 -0.028 0.000 1.032 65 R HN 0.307 nan 8.270 nan 0.000 0.481 66 F N 0.050 119.991 119.950 -0.015 0.000 2.599 66 F HA 0.422 4.949 4.527 -0.001 0.000 0.311 66 F C 0.089 175.755 175.800 -0.224 0.000 1.076 66 F CA -1.102 56.833 58.000 -0.108 0.000 0.937 66 F CB 1.613 40.560 39.000 -0.089 0.000 1.282 66 F HN 0.500 nan 8.300 nan 0.000 0.460 67 A N 3.141 125.925 122.820 -0.060 0.000 2.488 67 A HA 0.340 4.660 4.320 -0.001 0.000 0.249 67 A C 0.811 178.242 177.584 -0.255 0.000 1.083 67 A CA -0.146 51.812 52.037 -0.132 0.000 0.768 67 A CB 0.212 19.153 19.000 -0.098 0.000 1.017 67 A HN 0.959 nan 8.150 nan 0.000 0.496 68 M N 1.363 120.821 119.600 -0.237 0.000 2.236 68 M HA -0.008 4.471 4.480 -0.001 0.000 0.266 68 M C 1.234 177.456 176.300 -0.130 0.000 1.070 68 M CA 0.829 55.978 55.300 -0.253 0.000 1.137 68 M CB -0.781 31.763 32.600 -0.094 0.000 1.378 68 M HN 0.878 nan 8.290 nan 0.000 0.426 69 c N -0.761 117.793 118.600 -0.076 0.000 0.168 69 c HA -0.273 4.297 4.570 -0.001 0.000 0.017 69 c C 2.251 176.360 174.090 0.031 0.000 0.171 69 c CA 0.728 57.046 56.329 -0.017 0.000 0.499 69 c CB -1.834 40.668 42.510 -0.013 0.000 3.212 69 c HN 0.613 nan 8.230 nan 0.000 1.118 70 S N 0.948 116.681 115.700 0.056 0.000 2.500 70 S HA -0.134 4.336 4.470 -0.001 0.000 0.239 70 S C 1.501 176.170 174.600 0.115 0.000 0.989 70 S CA 1.876 60.130 58.200 0.089 0.000 0.951 70 S CB -0.590 62.671 63.200 0.101 0.000 0.759 70 S HN 1.037 nan 8.310 nan 0.000 0.523 71 T N 0.743 115.373 114.554 0.126 0.000 3.051 71 T HA -0.059 4.291 4.350 -0.001 0.000 0.269 71 T C 1.790 176.621 174.700 0.217 0.000 1.127 71 T CA 1.102 63.311 62.100 0.183 0.000 1.107 71 T CB -0.586 68.442 68.868 0.266 0.000 0.898 71 T HN 0.509 nan 8.240 nan 0.000 0.517 72 S N 1.228 117.048 115.700 0.199 0.000 2.515 72 S HA 0.051 4.521 4.470 -0.001 0.000 0.231 72 S C 1.812 176.567 174.600 0.260 0.000 0.987 72 S CA 0.156 58.532 58.200 0.293 0.000 0.936 72 S CB -0.418 62.897 63.200 0.192 0.000 0.766 72 S HN 0.585 nan 8.310 nan 0.000 0.528 73 K N 0.880 121.386 120.400 0.176 0.000 2.283 73 K HA 0.042 4.361 4.320 -0.001 0.000 0.202 73 K C 1.819 178.494 176.600 0.124 0.000 1.048 73 K CA 1.041 57.407 56.287 0.130 0.000 0.948 73 K CB -0.355 32.203 32.500 0.097 0.000 0.742 73 K HN 0.279 nan 8.250 nan 0.000 0.458 74 V N 1.136 121.142 119.914 0.153 0.000 2.270 74 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 74 V C 2.243 178.426 176.094 0.148 0.000 1.043 74 V CA 1.618 64.008 62.300 0.149 0.000 1.014 74 V CB -0.313 31.605 31.823 0.158 0.000 0.645 74 V HN 0.315 nan 8.190 nan 0.000 0.447 75 M N 0.311 120.008 119.600 0.162 0.000 2.149 75 M HA -0.162 4.318 4.480 -0.001 0.000 0.261 75 M C 2.029 178.391 176.300 0.103 0.000 1.064 75 M CA 2.111 57.482 55.300 0.118 0.000 1.102 75 M CB -0.817 31.714 32.600 -0.115 0.000 1.369 75 M HN 0.385 nan 8.290 nan 0.000 0.408 76 T N 0.238 114.858 114.554 0.110 0.000 2.737 76 T HA -0.024 4.325 4.350 -0.001 0.000 0.265 76 T C 1.814 176.508 174.700 -0.009 0.000 1.038 76 T CA 1.562 63.697 62.100 0.059 0.000 1.144 76 T CB -0.679 68.245 68.868 0.092 0.000 0.866 76 T HN 0.540 nan 8.240 nan 0.000 0.434 77 A N 1.382 124.213 122.820 0.018 0.000 1.933 77 A HA 0.202 4.521 4.320 -0.001 0.000 0.218 77 A C 2.607 180.207 177.584 0.027 0.000 1.175 77 A CA 1.722 53.768 52.037 0.015 0.000 0.628 77 A CB -0.997 18.016 19.000 0.021 0.000 0.814 77 A HN 0.499 nan 8.150 nan 0.000 0.444 78 A N -0.092 122.731 122.820 0.006 0.000 1.930 78 A HA 0.188 4.507 4.320 -0.001 0.000 0.217 78 A C 2.467 179.733 177.584 -0.530 0.000 1.175 78 A CA 1.875 53.877 52.037 -0.059 0.000 0.627 78 A CB -0.927 18.169 19.000 0.161 0.000 0.815 78 A HN 1.039 nan 8.150 nan 0.000 0.443 79 A N -0.512 121.811 122.820 -0.830 0.000 1.933 79 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 79 A C 2.192 179.495 177.584 -0.469 0.000 1.175 79 A CA 1.831 53.169 52.037 -1.165 0.000 0.628 79 A CB -0.774 17.853 19.000 -0.621 0.000 0.814 79 A HN 0.388 nan 8.150 nan 0.000 0.444 80 V N -0.091 119.698 119.914 -0.208 0.000 2.379 80 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 80 V C 2.516 178.603 176.094 -0.011 0.000 1.044 80 V CA 1.685 63.964 62.300 -0.035 0.000 1.036 80 V CB -0.751 31.084 31.823 0.020 0.000 0.664 80 V HN 0.561 nan 8.190 nan 0.000 0.453 81 L N 0.134 121.353 121.223 -0.007 0.000 2.042 81 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 81 L C 2.643 179.516 176.870 0.005 0.000 1.076 81 L CA 1.776 56.637 54.840 0.035 0.000 0.749 81 L CB -0.605 41.494 42.059 0.066 0.000 0.893 81 L HN 0.316 nan 8.230 nan 0.000 0.432 82 K N 0.561 120.920 120.400 -0.068 0.000 2.063 82 K HA -0.228 4.092 4.320 -0.001 0.000 0.208 82 K C 2.034 178.665 176.600 0.052 0.000 1.048 82 K CA 1.670 57.960 56.287 0.005 0.000 0.928 82 K CB -0.257 32.233 32.500 -0.016 0.000 0.713 82 K HN 0.325 nan 8.250 nan 0.000 0.442 83 Q N -0.058 119.772 119.800 0.050 0.000 2.124 83 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 83 Q C 1.958 178.078 176.000 0.201 0.000 0.977 83 Q CA 1.779 57.684 55.803 0.169 0.000 0.850 83 Q CB -0.236 28.595 28.738 0.154 0.000 0.901 83 Q HN 0.577 nan 8.270 nan 0.000 0.429 84 S N 0.356 116.125 115.700 0.115 0.000 2.500 84 S HA -0.142 4.328 4.470 -0.001 0.000 0.239 84 S C 1.420 176.054 174.600 0.056 0.000 0.989 84 S CA 0.894 59.148 58.200 0.091 0.000 0.951 84 S CB -0.077 63.158 63.200 0.059 0.000 0.759 84 S HN 0.337 nan 8.310 nan 0.000 0.523 85 E N 0.487 120.715 120.200 0.047 0.000 2.274 85 E HA -0.020 4.329 4.350 -0.001 0.000 0.194 85 E C 1.504 178.093 176.600 -0.019 0.000 0.996 85 E CA 1.348 57.759 56.400 0.018 0.000 0.840 85 E CB 0.013 29.731 29.700 0.029 0.000 0.772 85 E HN 0.632 nan 8.360 nan 0.000 0.491 86 T N -1.081 113.443 114.554 -0.049 0.000 3.071 86 T HA 0.043 4.392 4.350 -0.001 0.000 0.239 86 T C -0.070 174.432 174.700 -0.330 0.000 0.997 86 T CA 0.152 62.120 62.100 -0.221 0.000 1.134 86 T CB 0.080 68.736 68.868 -0.354 0.000 0.928 86 T HN 0.091 nan 8.240 nan 0.000 0.453 87 H N 2.627 121.712 119.070 0.026 0.000 2.872 87 H HA 0.306 4.862 4.556 -0.001 0.000 0.273 87 H C -0.532 174.808 175.328 0.021 0.000 1.205 87 H CA -0.768 55.296 56.048 0.027 0.000 1.342 87 H CB -0.117 29.669 29.762 0.039 0.000 1.469 87 H HN 0.165 nan 8.280 nan 0.000 0.487 88 D N 2.757 123.197 120.400 0.067 0.000 2.493 88 D HA 0.063 4.703 4.640 -0.001 0.000 0.240 88 D C 1.436 177.770 176.300 0.057 0.000 1.142 88 D CA 1.331 55.358 54.000 0.045 0.000 0.872 88 D CB 0.909 41.722 40.800 0.022 0.000 1.173 88 D HN 0.979 nan 8.370 nan 0.000 0.467 89 G N 2.605 111.430 108.800 0.042 0.000 2.168 89 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.263 89 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.263 89 G C 0.999 175.920 174.900 0.035 0.000 0.977 89 G CA 0.339 45.460 45.100 0.034 0.000 0.659 89 G HN 0.626 nan 8.290 nan 0.000 0.533 90 I N 0.089 120.692 120.570 0.054 0.000 2.567 90 I HA -0.041 4.129 4.170 -0.001 0.000 0.257 90 I C 2.494 178.603 176.117 -0.013 0.000 1.184 90 I CA 1.149 62.468 61.300 0.032 0.000 1.451 90 I CB -0.038 38.006 38.000 0.073 0.000 1.089 90 I HN 0.375 nan 8.210 nan 0.000 0.441 91 L N 0.025 121.256 121.223 0.013 0.000 2.362 91 L HA -0.186 4.154 4.340 -0.001 0.000 0.219 91 L C 1.772 178.643 176.870 0.001 0.000 1.134 91 L CA 0.754 55.604 54.840 0.017 0.000 0.807 91 L CB -0.346 41.751 42.059 0.063 0.000 0.927 91 L HN 0.290 nan 8.230 nan 0.000 0.447 92 Q N -0.842 118.957 119.800 -0.002 0.000 2.319 92 Q HA 0.065 4.405 4.340 -0.001 0.000 0.202 92 Q C 0.404 176.391 176.000 -0.023 0.000 0.896 92 Q CA 0.031 55.831 55.803 -0.004 0.000 0.942 92 Q CB 0.278 29.021 28.738 0.009 0.000 1.083 92 Q HN 0.329 nan 8.270 nan 0.000 0.510 93 Q N 1.127 120.900 119.800 -0.046 0.000 2.337 93 Q HA 0.050 4.389 4.340 -0.001 0.000 0.270 93 Q C -0.684 175.273 176.000 -0.072 0.000 1.002 93 Q CA 0.378 56.147 55.803 -0.057 0.000 0.888 93 Q CB 0.588 29.274 28.738 -0.087 0.000 1.222 93 Q HN -0.001 nan 8.270 nan 0.000 0.400 94 K N 3.701 124.073 120.400 -0.046 0.000 2.110 94 K HA 0.469 4.788 4.320 -0.001 0.000 0.263 94 K C -0.576 175.998 176.600 -0.044 0.000 0.975 94 K CA -0.314 55.946 56.287 -0.045 0.000 0.895 94 K CB 1.272 33.760 32.500 -0.020 0.000 1.060 94 K HN 0.604 nan 8.250 nan 0.000 0.448 95 M N 1.708 121.278 119.600 -0.050 0.000 2.327 95 M HA 0.156 4.636 4.480 -0.001 0.000 0.298 95 M C -0.305 175.978 176.300 -0.029 0.000 1.065 95 M CA -0.896 54.381 55.300 -0.037 0.000 0.916 95 M CB 2.298 34.869 32.600 -0.050 0.000 1.630 95 M HN 0.698 nan 8.290 nan 0.000 0.442 96 T N 0.802 115.349 114.554 -0.011 0.000 2.918 96 T HA 0.486 4.835 4.350 -0.001 0.000 0.302 96 T C -0.114 174.584 174.700 -0.003 0.000 1.045 96 T CA -0.538 61.561 62.100 -0.000 0.000 1.114 96 T CB 0.734 69.605 68.868 0.005 0.000 0.965 96 T HN 0.435 nan 8.240 nan 0.000 0.540 97 I N 2.637 123.213 120.570 0.010 0.000 2.382 97 I HA 0.429 4.598 4.170 -0.001 0.000 0.286 97 I C 0.306 176.434 176.117 0.017 0.000 1.002 97 I CA -0.688 60.618 61.300 0.011 0.000 1.135 97 I CB 1.290 39.308 38.000 0.030 0.000 1.288 97 I HN 0.762 nan 8.210 nan 0.000 0.448 98 K N 4.353 124.758 120.400 0.008 0.000 2.340 98 K HA 0.377 4.697 4.320 -0.001 0.000 0.244 98 K C 0.840 177.443 176.600 0.004 0.000 0.973 98 K CA -0.879 55.413 56.287 0.007 0.000 0.828 98 K CB 2.705 35.208 32.500 0.005 0.000 1.226 98 K HN 0.347 nan 8.250 nan 0.000 0.437 99 K N 1.256 121.657 120.400 0.002 0.000 2.113 99 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 99 K C 1.580 178.181 176.600 0.002 0.000 1.047 99 K CA 1.947 58.234 56.287 0.000 0.000 0.928 99 K CB -0.156 32.343 32.500 -0.001 0.000 0.716 99 K HN 0.700 nan 8.250 nan 0.000 0.446 100 A N 1.087 123.908 122.820 0.003 0.000 2.121 100 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 100 A C 1.354 178.941 177.584 0.005 0.000 1.154 100 A CA 1.646 53.685 52.037 0.004 0.000 0.679 100 A CB -0.217 18.786 19.000 0.004 0.000 0.795 100 A HN 0.409 nan 8.150 nan 0.000 0.458 101 D N -0.259 120.143 120.400 0.004 0.000 2.289 101 D HA 0.081 4.720 4.640 -0.001 0.000 0.207 101 D C 0.732 177.035 176.300 0.005 0.000 0.966 101 D CA 0.125 54.128 54.000 0.004 0.000 0.868 101 D CB -0.153 40.647 40.800 -0.000 0.000 0.943 101 D HN 0.396 nan 8.370 nan 0.000 0.514 102 L N 1.251 122.475 121.223 0.003 0.000 2.529 102 L HA 0.001 4.340 4.340 -0.001 0.000 0.287 102 L C 1.531 178.411 176.870 0.016 0.000 1.241 102 L CA 0.319 55.161 54.840 0.003 0.000 0.857 102 L CB 0.348 42.405 42.059 -0.003 0.000 1.113 102 L HN 0.099 nan 8.230 nan 0.000 0.504 103 T N -2.287 112.283 114.554 0.028 0.000 2.602 103 T HA 0.189 4.538 4.350 -0.001 0.000 0.235 103 T C 0.808 175.553 174.700 0.074 0.000 0.882 103 T CA -0.258 61.873 62.100 0.051 0.000 1.123 103 T CB 0.450 69.359 68.868 0.067 0.000 1.662 103 T HN 0.632 nan 8.240 nan 0.000 0.536 104 N N -0.562 118.206 118.700 0.113 0.000 2.353 104 N HA 0.021 4.760 4.740 -0.001 0.000 0.185 104 N C -0.104 175.585 175.510 0.298 0.000 1.098 104 N CA -0.198 52.941 53.050 0.149 0.000 0.872 104 N CB 0.408 38.960 38.487 0.108 0.000 0.970 104 N HN 0.774 nan 8.380 nan 0.000 0.467 105 W N 1.366 122.672 121.300 0.009 0.000 2.680 105 W HA 0.311 4.971 4.660 -0.001 0.000 0.305 105 W C -1.828 174.703 176.519 0.021 0.000 1.033 105 W CA -0.581 56.775 57.345 0.018 0.000 1.242 105 W CB 0.602 30.079 29.460 0.028 0.000 1.138 105 W HN -0.085 nan 8.180 nan 0.000 0.358 106 N N 6.523 125.001 118.700 -0.370 0.000 2.679 106 N HA 0.163 4.903 4.740 -0.001 0.000 0.302 106 N C -1.685 173.539 175.510 -0.477 0.000 1.941 106 N CA -1.184 51.659 53.050 -0.344 0.000 0.875 106 N CB 0.957 39.351 38.487 -0.155 0.000 1.278 106 N HN 0.099 nan 8.380 nan 0.000 0.490 107 P HA -0.204 nan 4.420 nan 0.000 0.216 107 P C 0.927 177.989 177.300 -0.396 0.000 1.150 107 P CA 1.201 63.921 63.100 -0.633 0.000 0.843 107 P CB 0.531 31.825 31.700 -0.677 0.000 0.787 108 V N -0.008 119.710 119.914 -0.327 0.000 2.627 108 V HA -0.093 4.026 4.120 -0.001 0.000 0.239 108 V C 2.898 178.973 176.094 -0.031 0.000 1.077 108 V CA 2.118 64.294 62.300 -0.206 0.000 1.103 108 V CB -1.797 29.891 31.823 -0.226 0.000 0.802 108 V HN 0.185 nan 8.190 nan 0.000 0.482 109 T N 0.830 115.334 114.554 -0.084 0.000 2.803 109 T HA -0.289 4.060 4.350 -0.001 0.000 0.269 109 T C 1.611 176.330 174.700 0.032 0.000 1.052 109 T CA 1.867 63.956 62.100 -0.019 0.000 1.136 109 T CB -0.625 68.199 68.868 -0.072 0.000 0.864 109 T HN 0.786 nan 8.240 nan 0.000 0.467 110 E N 1.662 121.835 120.200 -0.046 0.000 2.401 110 E HA -0.151 4.199 4.350 -0.001 0.000 0.199 110 E C 1.782 178.361 176.600 -0.036 0.000 1.023 110 E CA 0.804 57.175 56.400 -0.049 0.000 0.859 110 E CB -0.319 29.324 29.700 -0.096 0.000 0.780 110 E HN 0.542 nan 8.360 nan 0.000 0.523 111 K N -0.490 119.903 120.400 -0.012 0.000 2.393 111 K HA 0.047 4.367 4.320 -0.001 0.000 0.193 111 K C 0.185 176.672 176.600 -0.187 0.000 1.026 111 K CA 0.256 56.480 56.287 -0.104 0.000 1.064 111 K CB 0.291 32.696 32.500 -0.157 0.000 0.833 111 K HN 0.187 nan 8.250 nan 0.000 0.521 112 Y N 0.446 120.700 120.300 -0.077 0.000 2.584 112 Y HA 0.127 4.677 4.550 -0.001 0.000 0.254 112 Y C 0.267 176.138 175.900 -0.048 0.000 1.177 112 Y CA -0.715 57.349 58.100 -0.060 0.000 1.216 112 Y CB 0.592 39.015 38.460 -0.062 0.000 1.172 112 Y HN -0.301 nan 8.280 nan 0.000 0.529 113 V N 1.054 121.004 119.914 0.060 0.000 2.557 113 V HA 0.188 4.307 4.120 -0.001 0.000 0.301 113 V C 1.253 177.356 176.094 0.016 0.000 1.026 113 V CA 1.277 63.594 62.300 0.029 0.000 1.137 113 V CB 0.068 31.893 31.823 0.003 0.000 0.917 113 V HN 0.714 nan 8.190 nan 0.000 0.484 114 G N 3.617 112.429 108.800 0.021 0.000 2.137 114 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.237 114 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.237 114 G C -0.108 174.804 174.900 0.021 0.000 1.002 114 G CA 0.482 45.589 45.100 0.012 0.000 0.702 114 G HN 0.877 nan 8.290 nan 0.000 0.515 115 N N -1.512 117.218 118.700 0.051 0.000 3.204 115 N HA 0.716 5.456 4.740 -0.001 0.000 0.285 115 N C -0.061 175.507 175.510 0.098 0.000 1.536 115 N CA -0.111 52.986 53.050 0.078 0.000 0.832 115 N CB 1.311 39.859 38.487 0.102 0.000 1.645 115 N HN 0.305 nan 8.380 nan 0.000 0.586 116 T N -1.194 113.424 114.554 0.107 0.000 2.940 116 T HA 0.685 5.035 4.350 -0.001 0.000 0.288 116 T C -0.517 174.199 174.700 0.026 0.000 1.045 116 T CA -0.694 61.436 62.100 0.050 0.000 1.018 116 T CB 1.598 70.480 68.868 0.022 0.000 1.151 116 T HN 0.368 nan 8.240 nan 0.000 0.529 117 M N 1.835 121.379 119.600 -0.094 0.000 2.433 117 M HA 0.395 4.874 4.480 -0.001 0.000 0.290 117 M C -0.002 176.212 176.300 -0.144 0.000 1.173 117 M CA -0.840 54.326 55.300 -0.223 0.000 0.905 117 M CB 2.922 35.263 32.600 -0.431 0.000 1.692 117 M HN 1.030 nan 8.290 nan 0.000 0.462 118 T N -0.925 113.558 114.554 -0.118 0.000 2.788 118 T HA 0.411 4.761 4.350 -0.001 0.000 0.287 118 T C 1.115 175.747 174.700 -0.113 0.000 1.007 118 T CA -0.781 61.267 62.100 -0.087 0.000 1.005 118 T CB 0.780 69.624 68.868 -0.039 0.000 1.012 118 T HN 0.662 nan 8.240 nan 0.000 0.530 119 L N 0.768 121.920 121.223 -0.118 0.000 2.131 119 L HA -0.041 4.299 4.340 -0.001 0.000 0.210 119 L C 3.135 179.960 176.870 -0.074 0.000 1.092 119 L CA 1.486 56.241 54.840 -0.142 0.000 0.759 119 L CB -1.017 40.916 42.059 -0.209 0.000 0.903 119 L HN 0.951 nan 8.230 nan 0.000 0.435 120 A N 0.190 123.015 122.820 0.009 0.000 1.873 120 A HA -0.206 4.113 4.320 -0.001 0.000 0.215 120 A C 2.153 179.745 177.584 0.013 0.000 1.186 120 A CA 1.554 53.678 52.037 0.145 0.000 0.616 120 A CB -0.399 18.731 19.000 0.216 0.000 0.823 120 A HN 0.435 nan 8.150 nan 0.000 0.442 121 E N -0.133 120.041 120.200 -0.043 0.000 2.110 121 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 121 E C 1.919 178.390 176.600 -0.215 0.000 0.988 121 E CA 1.091 57.420 56.400 -0.117 0.000 0.804 121 E CB -0.298 29.303 29.700 -0.164 0.000 0.745 121 E HN 0.612 nan 8.360 nan 0.000 0.458 122 L N 0.626 121.717 121.223 -0.219 0.000 2.093 122 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 122 L C 2.500 179.215 176.870 -0.258 0.000 1.085 122 L CA 0.793 55.500 54.840 -0.221 0.000 0.755 122 L CB -0.214 41.739 42.059 -0.177 0.000 0.904 122 L HN 0.046 nan 8.230 nan 0.000 0.435 123 S N -0.076 115.416 115.700 -0.347 0.000 2.355 123 S HA -0.155 4.314 4.470 -0.001 0.000 0.222 123 S C 2.213 176.312 174.600 -0.836 0.000 1.031 123 S CA 1.187 59.043 58.200 -0.573 0.000 0.993 123 S CB -0.299 62.444 63.200 -0.761 0.000 0.859 123 S HN 0.491 nan 8.310 nan 0.000 0.453 124 A N 1.620 123.893 122.820 -0.912 0.000 1.902 124 A HA 0.079 4.399 4.320 -0.001 0.000 0.217 124 A C 2.349 179.764 177.584 -0.281 0.000 1.181 124 A CA 1.761 53.334 52.037 -0.774 0.000 0.623 124 A CB -1.092 17.708 19.000 -0.334 0.000 0.818 124 A HN 0.513 nan 8.150 nan 0.000 0.443 125 A N -1.609 121.106 122.820 -0.175 0.000 1.877 125 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 125 A C 2.378 179.970 177.584 0.013 0.000 1.186 125 A CA 2.385 54.411 52.037 -0.019 0.000 0.620 125 A CB -1.291 17.641 19.000 -0.113 0.000 0.822 125 A HN 0.441 nan 8.150 nan 0.000 0.443 126 T N -0.519 113.986 114.554 -0.082 0.000 2.746 126 T HA -0.039 4.311 4.350 -0.001 0.000 0.267 126 T C 1.777 176.475 174.700 -0.002 0.000 1.039 126 T CA 1.535 63.620 62.100 -0.025 0.000 1.142 126 T CB -0.356 68.478 68.868 -0.056 0.000 0.866 126 T HN 0.356 nan 8.240 nan 0.000 0.444 127 L N 0.068 121.236 121.223 -0.092 0.000 2.095 127 L HA 0.038 4.378 4.340 -0.001 0.000 0.204 127 L C 2.795 179.653 176.870 -0.020 0.000 1.080 127 L CA 1.160 55.969 54.840 -0.051 0.000 0.759 127 L CB -0.352 41.639 42.059 -0.113 0.000 0.914 127 L HN 0.279 nan 8.230 nan 0.000 0.439 128 Q N -1.609 118.157 119.800 -0.056 0.000 2.398 128 Q HA -0.035 4.305 4.340 -0.001 0.000 0.204 128 Q C 0.781 176.561 176.000 -0.368 0.000 0.932 128 Q CA 0.877 56.578 55.803 -0.171 0.000 0.916 128 Q CB 0.428 29.054 28.738 -0.186 0.000 1.024 128 Q HN 0.513 nan 8.270 nan 0.000 0.504 129 Y N -1.378 118.964 120.300 0.070 0.000 2.563 129 Y HA 0.236 4.785 4.550 -0.001 0.000 0.250 129 Y C 0.651 176.708 175.900 0.261 0.000 1.126 129 Y CA -0.266 57.918 58.100 0.141 0.000 1.231 129 Y CB 1.248 39.740 38.460 0.054 0.000 1.288 129 Y HN -0.166 nan 8.280 nan 0.000 0.537 130 S N 1.660 117.536 115.700 0.293 0.000 3.641 130 S HA -0.222 4.248 4.470 -0.001 0.000 0.346 130 S C -0.144 174.694 174.600 0.397 0.000 1.074 130 S CA 0.596 58.978 58.200 0.303 0.000 1.026 130 S CB -1.265 62.118 63.200 0.304 0.000 0.908 130 S HN 0.568 nan 8.310 nan 0.000 0.479 131 D N 0.805 121.343 120.400 0.229 0.000 2.434 131 D HA 0.094 4.733 4.640 -0.001 0.000 0.252 131 D C 1.252 177.625 176.300 0.121 0.000 1.185 131 D CA -0.038 54.015 54.000 0.089 0.000 0.886 131 D CB 0.391 41.168 40.800 -0.038 0.000 1.148 131 D HN 0.384 nan 8.370 nan 0.000 0.483 132 N N 2.063 120.867 118.700 0.173 0.000 2.270 132 N HA -0.098 4.642 4.740 -0.001 0.000 0.181 132 N C 1.499 177.048 175.510 0.065 0.000 1.016 132 N CA 0.879 54.013 53.050 0.139 0.000 0.870 132 N CB 0.013 38.608 38.487 0.180 0.000 0.979 132 N HN 0.419 nan 8.380 nan 0.000 0.431 133 T N 0.471 115.041 114.554 0.027 0.000 2.857 133 T HA 0.025 4.374 4.350 -0.001 0.000 0.266 133 T C 1.929 176.619 174.700 -0.017 0.000 1.048 133 T CA 1.116 63.216 62.100 0.001 0.000 1.139 133 T CB -0.237 68.618 68.868 -0.022 0.000 0.874 133 T HN 0.287 nan 8.240 nan 0.000 0.455 134 A N 1.656 124.455 122.820 -0.035 0.000 1.902 134 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 134 A C 2.249 179.813 177.584 -0.032 0.000 1.181 134 A CA 1.992 53.992 52.037 -0.061 0.000 0.623 134 A CB -0.688 18.261 19.000 -0.085 0.000 0.818 134 A HN 0.447 nan 8.150 nan 0.000 0.443 135 M N 0.564 120.166 119.600 0.002 0.000 2.080 135 M HA -0.142 4.337 4.480 -0.001 0.000 0.260 135 M C 1.417 177.732 176.300 0.026 0.000 1.068 135 M CA 2.157 57.470 55.300 0.022 0.000 1.109 135 M CB -0.802 31.830 32.600 0.054 0.000 1.342 135 M HN 0.363 nan 8.290 nan 0.000 0.405 136 N N 0.311 119.027 118.700 0.026 0.000 2.166 136 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 136 N C 1.580 177.103 175.510 0.021 0.000 1.019 136 N CA 1.110 54.176 53.050 0.026 0.000 0.856 136 N CB -0.341 38.160 38.487 0.025 0.000 0.993 136 N HN 0.364 nan 8.380 nan 0.000 0.426 137 K N 0.885 121.288 120.400 0.006 0.000 2.057 137 K HA 0.023 4.343 4.320 -0.001 0.000 0.206 137 K C 2.119 178.737 176.600 0.029 0.000 1.050 137 K CA 0.481 56.770 56.287 0.004 0.000 0.935 137 K CB -0.496 31.986 32.500 -0.030 0.000 0.715 137 K HN 0.266 nan 8.250 nan 0.000 0.439 138 L N 0.606 121.840 121.223 0.019 0.000 2.056 138 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 138 L C 2.452 179.370 176.870 0.079 0.000 1.078 138 L CA 0.843 55.712 54.840 0.049 0.000 0.749 138 L CB -0.492 41.574 42.059 0.012 0.000 0.901 138 L HN 0.090 nan 8.230 nan 0.000 0.433 139 L N -0.270 120.985 121.223 0.054 0.000 2.046 139 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 139 L C 2.932 179.824 176.870 0.036 0.000 1.077 139 L CA 1.231 56.100 54.840 0.048 0.000 0.747 139 L CB -0.770 41.318 42.059 0.047 0.000 0.896 139 L HN 0.248 nan 8.230 nan 0.000 0.432 140 A N -0.296 122.549 122.820 0.041 0.000 1.883 140 A HA -0.320 4.000 4.320 -0.001 0.000 0.217 140 A C 2.133 179.733 177.584 0.028 0.000 1.186 140 A CA 2.131 54.186 52.037 0.030 0.000 0.624 140 A CB -0.933 18.087 19.000 0.033 0.000 0.822 140 A HN 0.573 nan 8.150 nan 0.000 0.444 141 H N -0.049 119.009 119.070 -0.019 0.000 2.352 141 H HA -0.021 4.535 4.556 -0.001 0.000 0.299 141 H C 1.578 176.888 175.328 -0.030 0.000 1.097 141 H CA 2.011 58.042 56.048 -0.029 0.000 1.311 141 H CB -0.329 29.411 29.762 -0.036 0.000 1.377 141 H HN 0.359 nan 8.280 nan 0.000 0.504 142 L N -0.934 120.177 121.223 -0.186 0.000 2.376 142 L HA 0.090 4.429 4.340 -0.001 0.000 0.219 142 L C 1.688 178.473 176.870 -0.141 0.000 1.133 142 L CA 0.758 55.475 54.840 -0.205 0.000 0.816 142 L CB -0.050 41.980 42.059 -0.048 0.000 0.933 142 L HN 0.724 nan 8.230 nan 0.000 0.449 143 G N -0.603 108.139 108.800 -0.097 0.000 2.134 143 G HA2 0.028 3.987 3.960 -0.001 0.000 0.209 143 G HA3 0.028 3.987 3.960 -0.001 0.000 0.209 143 G C 0.476 175.368 174.900 -0.014 0.000 0.993 143 G CA -0.166 44.901 45.100 -0.056 0.000 0.669 143 G HN 0.844 nan 8.290 nan 0.000 0.519 144 G N -1.557 107.245 108.800 0.003 0.000 2.570 144 G HA2 0.311 4.270 3.960 -0.001 0.000 0.686 144 G HA3 0.311 4.270 3.960 -0.001 0.000 0.686 144 G C -1.127 173.803 174.900 0.049 0.000 1.257 144 G CA 0.111 45.226 45.100 0.025 0.000 0.846 144 G HN 0.446 nan 8.290 nan 0.000 0.627 145 P HA -0.073 nan 4.420 nan 0.000 0.216 145 P C 2.110 179.480 177.300 0.117 0.000 1.150 145 P CA 2.325 65.481 63.100 0.095 0.000 0.843 145 P CB -0.067 31.675 31.700 0.070 0.000 0.787 146 G N -0.410 108.441 108.800 0.084 0.000 2.450 146 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.220 146 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.220 146 G C 1.525 176.485 174.900 0.100 0.000 1.130 146 G CA 0.714 45.866 45.100 0.087 0.000 0.760 146 G HN 0.256 nan 8.290 nan 0.000 0.557 147 N N 0.046 118.796 118.700 0.084 0.000 2.457 147 N HA -0.023 4.716 4.740 -0.001 0.000 0.180 147 N C 2.214 177.800 175.510 0.128 0.000 1.050 147 N CA 0.493 53.593 53.050 0.084 0.000 0.906 147 N CB 0.182 38.693 38.487 0.039 0.000 0.968 147 N HN 0.224 nan 8.380 nan 0.000 0.445 148 V N 0.673 120.681 119.914 0.155 0.000 2.407 148 V HA -0.128 3.992 4.120 -0.001 0.000 0.245 148 V C 2.129 178.355 176.094 0.220 0.000 1.041 148 V CA 1.519 63.938 62.300 0.198 0.000 1.040 148 V CB -0.809 31.164 31.823 0.251 0.000 0.671 148 V HN 0.264 nan 8.190 nan 0.000 0.455 149 T N 0.672 115.405 114.554 0.298 0.000 2.759 149 T HA -0.175 4.175 4.350 -0.001 0.000 0.269 149 T C 2.068 176.859 174.700 0.152 0.000 1.042 149 T CA 1.643 63.937 62.100 0.323 0.000 1.140 149 T CB -0.399 68.637 68.868 0.280 0.000 0.864 149 T HN 0.558 nan 8.240 nan 0.000 0.455 150 A N 1.030 123.930 122.820 0.132 0.000 1.902 150 A HA -0.036 4.284 4.320 -0.001 0.000 0.217 150 A C 2.000 179.633 177.584 0.081 0.000 1.181 150 A CA 1.343 53.436 52.037 0.093 0.000 0.623 150 A CB -0.928 18.128 19.000 0.094 0.000 0.818 150 A HN 0.493 nan 8.150 nan 0.000 0.443 151 F N 1.096 121.030 119.950 -0.026 0.000 2.134 151 F HA -0.027 4.500 4.527 -0.001 0.000 0.299 151 F C 2.467 178.204 175.800 -0.105 0.000 1.097 151 F CA 0.925 58.893 58.000 -0.053 0.000 1.264 151 F CB -0.550 38.416 39.000 -0.056 0.000 1.001 151 F HN 0.249 nan 8.300 nan 0.000 0.479 152 A N 0.904 123.554 122.820 -0.283 0.000 1.883 152 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 152 A C 2.364 179.774 177.584 -0.289 0.000 1.186 152 A CA 1.966 53.741 52.037 -0.437 0.000 0.624 152 A CB -0.785 17.904 19.000 -0.518 0.000 0.822 152 A HN 0.475 nan 8.150 nan 0.000 0.444 153 R N 0.155 120.569 120.500 -0.143 0.000 2.115 153 R HA -0.095 4.244 4.340 -0.001 0.000 0.230 153 R C 2.496 178.718 176.300 -0.131 0.000 1.111 153 R CA 1.452 57.499 56.100 -0.088 0.000 0.976 153 R CB -0.411 29.878 30.300 -0.018 0.000 0.870 153 R HN 0.732 nan 8.270 nan 0.000 0.445 154 S N 1.365 116.954 115.700 -0.185 0.000 2.442 154 S HA -0.095 4.375 4.470 -0.001 0.000 0.236 154 S C 1.775 176.234 174.600 -0.235 0.000 1.007 154 S CA 0.998 59.094 58.200 -0.175 0.000 0.965 154 S CB -0.436 62.679 63.200 -0.142 0.000 0.773 154 S HN 0.546 nan 8.310 nan 0.000 0.504 155 I N -3.068 117.293 120.570 -0.347 0.000 3.891 155 I HA 0.626 4.796 4.170 -0.001 0.000 0.331 155 I C 1.183 177.196 176.117 -0.175 0.000 1.406 155 I CA 0.002 61.130 61.300 -0.287 0.000 1.139 155 I CB -0.314 37.444 38.000 -0.404 0.000 1.056 155 I HN 0.320 nan 8.210 nan 0.000 0.399 156 G N 1.431 110.150 108.800 -0.135 0.000 2.141 156 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.242 156 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.242 156 G C -0.214 174.652 174.900 -0.057 0.000 0.982 156 G CA 0.283 45.336 45.100 -0.079 0.000 0.662 156 G HN 0.575 nan 8.290 nan 0.000 0.527 157 D N 1.222 121.578 120.400 -0.073 0.000 2.396 157 D HA 0.492 5.131 4.640 -0.001 0.000 0.225 157 D C 1.632 177.948 176.300 0.027 0.000 1.121 157 D CA 0.453 54.443 54.000 -0.017 0.000 0.853 157 D CB 0.672 41.450 40.800 -0.037 0.000 1.043 157 D HN 0.253 nan 8.370 nan 0.000 0.500 158 T N -0.419 114.161 114.554 0.043 0.000 3.105 158 T HA 0.086 4.435 4.350 -0.001 0.000 0.253 158 T C 1.250 175.999 174.700 0.082 0.000 1.047 158 T CA -0.048 62.085 62.100 0.056 0.000 0.944 158 T CB 0.334 69.221 68.868 0.032 0.000 1.016 158 T HN 0.170 nan 8.240 nan 0.000 0.544 159 T N 0.982 115.604 114.554 0.113 0.000 3.021 159 T HA 0.287 4.636 4.350 -0.001 0.000 0.245 159 T C 0.211 175.008 174.700 0.162 0.000 1.028 159 T CA -0.438 61.733 62.100 0.118 0.000 1.139 159 T CB -0.281 68.656 68.868 0.115 0.000 0.884 159 T HN 0.464 nan 8.240 nan 0.000 0.457 160 F N 4.939 124.918 119.950 0.049 0.000 2.629 160 F HA 0.222 4.749 4.527 -0.001 0.000 0.377 160 F C 0.568 176.399 175.800 0.051 0.000 1.101 160 F CA -0.497 57.540 58.000 0.061 0.000 1.301 160 F CB 0.343 39.381 39.000 0.064 0.000 1.062 160 F HN 0.073 nan 8.300 nan 0.000 0.583 161 R N 6.128 126.389 120.500 -0.397 0.000 2.508 161 R HA 0.589 4.929 4.340 -0.001 0.000 0.283 161 R C -2.542 173.514 176.300 -0.406 0.000 1.120 161 R CA -1.106 54.879 56.100 -0.191 0.000 0.958 161 R CB 0.943 31.204 30.300 -0.064 0.000 1.215 161 R HN 0.646 nan 8.270 nan 0.000 0.427 162 L N 3.120 124.242 121.223 -0.169 0.000 2.305 162 L HA 0.440 4.780 4.340 -0.001 0.000 0.284 162 L C -0.257 176.610 176.870 -0.005 0.000 1.013 162 L CA 0.123 54.903 54.840 -0.100 0.000 0.819 162 L CB 1.632 43.752 42.059 0.103 0.000 1.227 162 L HN 0.827 nan 8.230 nan 0.000 0.417 163 D N 3.430 123.813 120.400 -0.029 0.000 2.470 163 D HA 0.163 4.803 4.640 -0.001 0.000 0.238 163 D C 0.328 176.630 176.300 0.004 0.000 1.054 163 D CA 0.298 54.294 54.000 -0.007 0.000 0.896 163 D CB 1.017 41.803 40.800 -0.023 0.000 1.118 163 D HN 0.450 nan 8.370 nan 0.000 0.497 164 R N 0.694 121.194 120.500 0.001 0.000 2.930 164 R HA 0.426 4.765 4.340 -0.001 0.000 0.257 164 R C 0.003 176.316 176.300 0.021 0.000 1.107 164 R CA -0.759 55.347 56.100 0.010 0.000 0.999 164 R CB 1.975 32.276 30.300 0.002 0.000 1.209 164 R HN -0.103 nan 8.270 nan 0.000 0.486 165 K N 0.151 120.565 120.400 0.024 0.000 2.502 165 K HA 0.366 4.686 4.320 -0.001 0.000 0.252 165 K C -0.518 176.101 176.600 0.032 0.000 1.043 165 K CA -0.930 55.376 56.287 0.032 0.000 0.999 165 K CB 0.545 33.063 32.500 0.030 0.000 1.343 165 K HN 0.177 nan 8.250 nan 0.000 0.513 166 E N 1.341 121.565 120.200 0.040 0.000 2.331 166 E HA 0.094 4.443 4.350 -0.001 0.000 0.272 166 E C -1.803 174.820 176.600 0.039 0.000 1.036 166 E CA -2.011 54.416 56.400 0.045 0.000 0.864 166 E CB 1.156 30.893 29.700 0.062 0.000 1.035 166 E HN 0.480 nan 8.360 nan 0.000 0.408 167 P HA 0.129 nan 4.420 nan 0.000 0.267 167 P C 0.260 177.575 177.300 0.024 0.000 1.289 167 P CA 0.196 63.318 63.100 0.038 0.000 0.866 167 P CB 0.656 32.380 31.700 0.040 0.000 1.309 168 E N 1.044 121.256 120.200 0.020 0.000 2.209 168 E HA -0.145 4.205 4.350 -0.001 0.000 0.196 168 E C 1.715 178.319 176.600 0.008 0.000 0.993 168 E CA 1.031 57.439 56.400 0.013 0.000 0.819 168 E CB -1.140 28.567 29.700 0.010 0.000 0.745 168 E HN 0.314 nan 8.360 nan 0.000 0.477 169 L N -1.336 119.892 121.223 0.008 0.000 2.633 169 L HA 0.045 4.385 4.340 -0.001 0.000 0.235 169 L C 0.457 177.323 176.870 -0.007 0.000 1.163 169 L CA 1.335 56.173 54.840 -0.004 0.000 0.859 169 L CB -0.532 41.527 42.059 -0.000 0.000 0.973 169 L HN -0.067 nan 8.230 nan 0.000 0.451 170 N N -0.735 117.968 118.700 0.005 0.000 2.230 170 N HA -0.003 4.736 4.740 -0.001 0.000 0.202 170 N C 1.350 176.874 175.510 0.022 0.000 1.119 170 N CA 0.579 53.634 53.050 0.008 0.000 0.851 170 N CB 0.174 38.666 38.487 0.009 0.000 0.990 170 N HN 0.541 nan 8.380 nan 0.000 0.497 171 T N -1.580 112.989 114.554 0.026 0.000 2.881 171 T HA -0.076 4.274 4.350 -0.001 0.000 0.270 171 T C 1.486 176.253 174.700 0.111 0.000 1.068 171 T CA 0.679 62.816 62.100 0.063 0.000 1.131 171 T CB -0.392 68.503 68.868 0.046 0.000 0.871 171 T HN 0.202 nan 8.240 nan 0.000 0.479 172 A N 0.995 123.833 122.820 0.030 0.000 2.665 172 A HA -0.146 4.173 4.320 -0.001 0.000 0.301 172 A C 0.403 177.880 177.584 -0.179 0.000 1.509 172 A CA 0.627 52.649 52.037 -0.026 0.000 0.789 172 A CB -2.630 16.393 19.000 0.038 0.000 1.024 172 A HN 0.773 nan 8.150 nan 0.000 0.460 173 I N 0.227 120.680 120.570 -0.195 0.000 2.618 173 I HA 0.154 4.324 4.170 -0.001 0.000 0.284 173 I C -1.748 174.096 176.117 -0.456 0.000 1.146 173 I CA -1.747 59.311 61.300 -0.404 0.000 1.425 173 I CB 0.448 38.358 38.000 -0.150 0.000 1.383 173 I HN 0.124 nan 8.210 nan 0.000 0.562 174 P HA 0.030 nan 4.420 nan 0.000 0.264 174 P C 0.827 177.970 177.300 -0.262 0.000 1.193 174 P CA 0.746 63.595 63.100 -0.417 0.000 0.763 174 P CB 0.648 32.105 31.700 -0.404 0.000 0.810 175 G N 2.221 110.889 108.800 -0.218 0.000 2.241 175 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.244 175 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.244 175 G C 0.218 175.037 174.900 -0.134 0.000 0.998 175 G CA -0.039 44.966 45.100 -0.158 0.000 0.621 175 G HN 0.616 nan 8.290 nan 0.000 0.519 176 D N 1.145 121.457 120.400 -0.146 0.000 2.348 176 D HA 0.397 5.036 4.640 -0.001 0.000 0.253 176 D C 1.322 177.557 176.300 -0.109 0.000 1.161 176 D CA -0.139 53.793 54.000 -0.113 0.000 0.876 176 D CB 0.568 41.301 40.800 -0.111 0.000 1.160 176 D HN 0.497 nan 8.370 nan 0.000 0.459 177 E N 2.502 122.650 120.200 -0.085 0.000 2.479 177 E HA 0.043 4.392 4.350 -0.001 0.000 0.193 177 E C 0.249 176.803 176.600 -0.078 0.000 1.049 177 E CA -0.112 56.241 56.400 -0.079 0.000 0.870 177 E CB 0.547 30.210 29.700 -0.061 0.000 0.944 177 E HN 0.269 nan 8.360 nan 0.000 0.492 178 R N 2.077 122.532 120.500 -0.074 0.000 2.570 178 R HA -0.019 4.320 4.340 -0.001 0.000 0.277 178 R C -0.164 176.078 176.300 -0.096 0.000 1.039 178 R CA 0.264 56.320 56.100 -0.073 0.000 1.065 178 R CB 0.178 30.445 30.300 -0.054 0.000 0.964 178 R HN 0.083 nan 8.270 nan 0.000 0.428 179 D N 0.683 121.008 120.400 -0.123 0.000 2.689 179 D HA -0.162 4.478 4.640 -0.001 0.000 0.237 179 D C -0.174 176.011 176.300 -0.192 0.000 1.148 179 D CA 1.713 55.611 54.000 -0.171 0.000 0.656 179 D CB -0.929 39.805 40.800 -0.110 0.000 1.050 179 D HN 0.748 nan 8.370 nan 0.000 0.426 180 T N -3.885 110.552 114.554 -0.195 0.000 2.887 180 T HA 0.776 5.126 4.350 -0.001 0.000 0.292 180 T C -0.062 174.566 174.700 -0.120 0.000 1.087 180 T CA -0.417 61.601 62.100 -0.137 0.000 1.009 180 T CB 3.677 72.497 68.868 -0.080 0.000 1.203 180 T HN 0.069 nan 8.240 nan 0.000 0.518 181 T N -0.317 114.253 114.554 0.026 0.000 2.693 181 T HA 0.633 4.982 4.350 -0.001 0.000 0.304 181 T C -1.289 173.573 174.700 0.272 0.000 1.471 181 T CA -0.205 61.975 62.100 0.133 0.000 0.993 181 T CB 1.120 70.106 68.868 0.196 0.000 1.554 181 T HN 1.318 nan 8.240 nan 0.000 0.496 182 S N 1.072 116.928 115.700 0.260 0.000 2.638 182 S HA 0.617 5.086 4.470 -0.001 0.000 0.298 182 S C -2.166 172.560 174.600 0.209 0.000 1.111 182 S CA -1.224 57.147 58.200 0.285 0.000 1.027 182 S CB 1.481 64.791 63.200 0.183 0.000 1.064 182 S HN 0.484 nan 8.310 nan 0.000 0.525 183 P HA -0.085 nan 4.420 nan 0.000 0.215 183 P C 1.594 178.840 177.300 -0.090 0.000 1.153 183 P CA 0.501 63.503 63.100 -0.163 0.000 0.853 183 P CB 0.017 31.600 31.700 -0.194 0.000 0.788 184 L N -0.394 120.823 121.223 -0.009 0.000 2.056 184 L HA -0.036 4.303 4.340 -0.001 0.000 0.207 184 L C 2.196 179.072 176.870 0.010 0.000 1.078 184 L CA 1.940 56.777 54.840 -0.006 0.000 0.749 184 L CB -1.608 40.459 42.059 0.012 0.000 0.901 184 L HN -0.132 nan 8.230 nan 0.000 0.433 185 A N -0.904 121.945 122.820 0.049 0.000 1.902 185 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 185 A C 2.308 179.936 177.584 0.074 0.000 1.181 185 A CA 2.184 54.262 52.037 0.069 0.000 0.623 185 A CB -0.662 18.406 19.000 0.113 0.000 0.818 185 A HN 0.516 nan 8.150 nan 0.000 0.443 186 M N -0.008 119.645 119.600 0.087 0.000 2.200 186 M HA 0.092 4.572 4.480 -0.001 0.000 0.265 186 M C 2.101 178.406 176.300 0.009 0.000 1.066 186 M CA 1.427 56.782 55.300 0.091 0.000 1.127 186 M CB -0.603 32.065 32.600 0.113 0.000 1.379 186 M HN 0.366 nan 8.290 nan 0.000 0.420 187 A N -0.006 122.789 122.820 -0.042 0.000 1.902 187 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 187 A C 2.176 179.735 177.584 -0.041 0.000 1.181 187 A CA 1.891 53.892 52.037 -0.061 0.000 0.623 187 A CB -0.619 18.333 19.000 -0.080 0.000 0.818 187 A HN 0.568 nan 8.150 nan 0.000 0.443 188 K N -0.158 120.226 120.400 -0.026 0.000 2.057 188 K HA -0.077 4.243 4.320 -0.001 0.000 0.207 188 K C 2.371 178.955 176.600 -0.027 0.000 1.049 188 K CA 1.517 57.788 56.287 -0.027 0.000 0.931 188 K CB -0.218 32.271 32.500 -0.019 0.000 0.714 188 K HN 0.407 nan 8.250 nan 0.000 0.440 189 S N 1.367 117.057 115.700 -0.017 0.000 2.368 189 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 189 S C 1.817 176.411 174.600 -0.009 0.000 1.029 189 S CA 0.851 59.033 58.200 -0.029 0.000 0.988 189 S CB -0.197 62.985 63.200 -0.031 0.000 0.838 189 S HN 0.165 nan 8.310 nan 0.000 0.462 190 L N 2.180 123.406 121.223 0.005 0.000 2.083 190 L HA -0.004 4.336 4.340 -0.001 0.000 0.209 190 L C 2.298 179.164 176.870 -0.006 0.000 1.083 190 L CA 1.667 56.516 54.840 0.014 0.000 0.752 190 L CB -0.508 41.553 42.059 0.004 0.000 0.899 190 L HN 0.163 nan 8.230 nan 0.000 0.433 191 R N -0.407 120.074 120.500 -0.031 0.000 2.066 191 R HA -0.170 4.170 4.340 -0.001 0.000 0.232 191 R C 2.267 178.554 176.300 -0.021 0.000 1.131 191 R CA 1.661 57.734 56.100 -0.045 0.000 0.955 191 R CB -0.124 30.140 30.300 -0.059 0.000 0.851 191 R HN 0.346 nan 8.270 nan 0.000 0.432 192 K N 0.301 120.690 120.400 -0.019 0.000 2.097 192 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 192 K C 2.134 178.741 176.600 0.012 0.000 1.049 192 K CA 1.350 57.628 56.287 -0.014 0.000 0.933 192 K CB -0.089 32.389 32.500 -0.037 0.000 0.717 192 K HN 0.226 nan 8.250 nan 0.000 0.442 193 L N 0.440 121.681 121.223 0.030 0.000 2.072 193 L HA -0.131 4.209 4.340 -0.001 0.000 0.205 193 L C 2.602 179.521 176.870 0.082 0.000 1.079 193 L CA 1.555 56.441 54.840 0.076 0.000 0.752 193 L CB -0.630 41.493 42.059 0.108 0.000 0.906 193 L HN 0.367 nan 8.230 nan 0.000 0.436 194 T N -3.853 110.743 114.554 0.071 0.000 3.051 194 T HA 0.143 4.493 4.350 -0.001 0.000 0.255 194 T C 1.510 176.272 174.700 0.104 0.000 1.085 194 T CA 0.273 62.433 62.100 0.099 0.000 1.109 194 T CB 0.211 69.143 68.868 0.107 0.000 0.921 194 T HN 0.199 nan 8.240 nan 0.000 0.488 195 L N -0.366 120.891 121.223 0.057 0.000 2.854 195 L HA 0.491 4.830 4.340 -0.001 0.000 0.249 195 L C 1.821 178.710 176.870 0.032 0.000 1.091 195 L CA -0.094 54.779 54.840 0.055 0.000 0.935 195 L CB -0.054 42.014 42.059 0.015 0.000 1.367 195 L HN 0.354 nan 8.230 nan 0.000 0.524 196 G N -0.533 108.278 108.800 0.018 0.000 2.504 196 G HA2 0.083 4.043 3.960 -0.001 0.000 0.257 196 G HA3 0.083 4.043 3.960 -0.001 0.000 0.257 196 G C -0.260 174.650 174.900 0.016 0.000 1.451 196 G CA -0.129 44.977 45.100 0.009 0.000 1.059 196 G HN 0.030 nan 8.290 nan 0.000 0.550 197 D N 0.014 120.420 120.400 0.009 0.000 2.525 197 D HA 0.286 4.925 4.640 -0.001 0.000 0.229 197 D C 1.863 178.174 176.300 0.019 0.000 1.202 197 D CA 0.247 54.256 54.000 0.014 0.000 0.828 197 D CB 0.766 41.571 40.800 0.007 0.000 1.008 197 D HN 0.291 nan 8.370 nan 0.000 0.493 198 A N 0.109 122.942 122.820 0.022 0.000 1.969 198 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 198 A C 1.081 178.722 177.584 0.095 0.000 1.169 198 A CA 0.844 52.898 52.037 0.029 0.000 0.635 198 A CB 0.074 19.080 19.000 0.010 0.000 0.810 198 A HN 0.219 nan 8.150 nan 0.000 0.445 199 L N -1.789 119.490 121.223 0.092 0.000 2.323 199 L HA 0.670 5.010 4.340 -0.001 0.000 0.265 199 L C 0.419 177.321 176.870 0.054 0.000 1.012 199 L CA -0.963 53.934 54.840 0.096 0.000 0.820 199 L CB 1.840 43.960 42.059 0.102 0.000 1.334 199 L HN 0.182 nan 8.230 nan 0.000 0.427 200 A N 0.653 123.498 122.820 0.042 0.000 2.296 200 A HA 0.488 4.808 4.320 -0.001 0.000 0.264 200 A C 1.243 178.832 177.584 0.009 0.000 1.097 200 A CA 0.357 52.406 52.037 0.021 0.000 0.811 200 A CB 0.241 19.250 19.000 0.014 0.000 1.072 200 A HN 0.945 nan 8.150 nan 0.000 0.495 201 G N 0.363 109.163 108.800 -0.000 0.000 2.631 201 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 201 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 201 G C -0.629 174.254 174.900 -0.028 0.000 1.214 201 G CA 1.734 46.828 45.100 -0.011 0.000 0.785 201 G HN 0.603 nan 8.290 nan 0.000 0.596 202 P HA -0.080 nan 4.420 nan 0.000 0.215 202 P C 1.863 179.114 177.300 -0.082 0.000 1.153 202 P CA 1.449 64.513 63.100 -0.059 0.000 0.853 202 P CB -0.018 31.653 31.700 -0.048 0.000 0.788 203 Q N -0.944 118.824 119.800 -0.053 0.000 2.046 203 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 203 Q C 2.324 178.293 176.000 -0.052 0.000 0.975 203 Q CA 1.420 57.190 55.803 -0.055 0.000 0.836 203 Q CB -0.769 27.968 28.738 -0.002 0.000 0.896 203 Q HN 0.141 nan 8.270 nan 0.000 0.428 204 R N 0.043 120.534 120.500 -0.016 0.000 2.091 204 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 204 R C 2.025 178.311 176.300 -0.024 0.000 1.136 204 R CA 1.416 57.521 56.100 0.008 0.000 0.959 204 R CB -0.345 29.970 30.300 0.025 0.000 0.856 204 R HN 0.290 nan 8.270 nan 0.000 0.437 205 A N 0.462 123.245 122.820 -0.062 0.000 1.902 205 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 205 A C 2.078 179.557 177.584 -0.175 0.000 1.181 205 A CA 1.675 53.654 52.037 -0.096 0.000 0.623 205 A CB -0.638 18.301 19.000 -0.102 0.000 0.818 205 A HN 0.467 nan 8.150 nan 0.000 0.443 206 Q N -0.540 119.096 119.800 -0.273 0.000 2.050 206 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 206 Q C 1.868 177.536 176.000 -0.552 0.000 0.980 206 Q CA 1.855 57.318 55.803 -0.567 0.000 0.840 206 Q CB -0.568 27.722 28.738 -0.746 0.000 0.898 206 Q HN 0.512 nan 8.270 nan 0.000 0.424 207 L N -0.541 120.554 121.223 -0.213 0.000 2.046 207 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 207 L C 2.100 179.047 176.870 0.128 0.000 1.077 207 L CA 1.571 56.467 54.840 0.093 0.000 0.747 207 L CB -0.729 41.416 42.059 0.144 0.000 0.896 207 L HN 0.169 nan 8.230 nan 0.000 0.432 208 V N -0.191 119.760 119.914 0.063 0.000 2.343 208 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 208 V C 2.320 178.458 176.094 0.075 0.000 1.051 208 V CA 2.021 64.391 62.300 0.116 0.000 1.036 208 V CB -0.745 31.136 31.823 0.096 0.000 0.654 208 V HN 0.561 nan 8.190 nan 0.000 0.451 209 D N -1.167 119.214 120.400 -0.032 0.000 2.117 209 D HA -0.206 4.433 4.640 -0.001 0.000 0.197 209 D C 1.985 178.348 176.300 0.104 0.000 0.987 209 D CA 1.346 55.324 54.000 -0.038 0.000 0.829 209 D CB -0.103 40.602 40.800 -0.158 0.000 0.961 209 D HN 0.446 nan 8.370 nan 0.000 0.460 210 W N 0.696 122.018 121.300 0.038 0.000 2.358 210 W HA -0.043 4.617 4.660 -0.000 0.000 0.303 210 W C 2.217 178.763 176.519 0.045 0.000 1.208 210 W CA 0.458 57.827 57.345 0.040 0.000 1.274 210 W CB -1.098 28.388 29.460 0.043 0.000 1.138 210 W HN 0.151 nan 8.180 nan 0.000 0.515 211 L N 0.136 121.539 121.223 0.300 0.000 2.046 211 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 211 L C 2.353 179.322 176.870 0.165 0.000 1.077 211 L CA 1.416 56.380 54.840 0.207 0.000 0.747 211 L CB -0.851 41.330 42.059 0.203 0.000 0.896 211 L HN -0.087 nan 8.230 nan 0.000 0.432 212 K N -0.069 120.427 120.400 0.160 0.000 2.209 212 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 212 K C 1.765 178.421 176.600 0.094 0.000 1.048 212 K CA 1.112 57.473 56.287 0.123 0.000 0.940 212 K CB -0.263 32.283 32.500 0.077 0.000 0.729 212 K HN 0.367 nan 8.250 nan 0.000 0.451 213 G N 1.084 109.950 108.800 0.109 0.000 3.233 213 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.227 213 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.227 213 G C 0.074 174.987 174.900 0.021 0.000 1.175 213 G CA -0.414 44.734 45.100 0.080 0.000 0.781 213 G HN 0.161 nan 8.290 nan 0.000 0.542 214 N N 0.794 119.508 118.700 0.023 0.000 2.454 214 N HA 0.084 4.824 4.740 -0.001 0.000 0.254 214 N C 1.541 177.000 175.510 -0.084 0.000 1.228 214 N CA 0.953 53.978 53.050 -0.041 0.000 0.900 214 N CB 1.086 39.580 38.487 0.012 0.000 1.089 214 N HN 0.020 nan 8.380 nan 0.000 0.449 215 T N -2.026 112.415 114.554 -0.189 0.000 3.054 215 T HA 0.034 4.384 4.350 -0.001 0.000 0.255 215 T C 1.116 175.781 174.700 -0.058 0.000 1.035 215 T CA 0.552 62.560 62.100 -0.152 0.000 0.941 215 T CB -0.492 68.201 68.868 -0.293 0.000 1.026 215 T HN 0.552 nan 8.240 nan 0.000 0.533 216 T N -2.307 112.228 114.554 -0.032 0.000 3.054 216 T HA 0.381 4.730 4.350 -0.001 0.000 0.255 216 T C 1.736 176.436 174.700 0.000 0.000 1.035 216 T CA 0.292 62.407 62.100 0.024 0.000 0.941 216 T CB 0.066 68.978 68.868 0.074 0.000 1.026 216 T HN 0.335 nan 8.240 nan 0.000 0.533 217 G N 0.418 109.213 108.800 -0.008 0.000 3.189 217 G HA2 0.399 4.359 3.960 -0.001 0.000 0.225 217 G HA3 0.399 4.359 3.960 -0.001 0.000 0.225 217 G C 1.316 176.195 174.900 -0.035 0.000 1.159 217 G CA 0.095 45.184 45.100 -0.019 0.000 0.763 217 G HN 0.514 nan 8.290 nan 0.000 0.549 218 G N 0.784 109.564 108.800 -0.033 0.000 2.475 218 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.220 218 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.220 218 G C 1.485 176.345 174.900 -0.066 0.000 1.125 218 G CA 0.758 45.837 45.100 -0.036 0.000 0.755 218 G HN 0.478 nan 8.290 nan 0.000 0.565 219 Q N -0.045 119.690 119.800 -0.108 0.000 2.220 219 Q HA 0.380 4.719 4.340 -0.001 0.000 0.205 219 Q C 1.377 177.279 176.000 -0.164 0.000 0.865 219 Q CA -0.116 55.599 55.803 -0.147 0.000 0.960 219 Q CB 1.029 29.641 28.738 -0.209 0.000 1.097 219 Q HN 0.388 nan 8.270 nan 0.000 0.493 220 S N -0.951 114.673 115.700 -0.128 0.000 4.213 220 S HA 0.296 4.766 4.470 -0.001 0.000 0.205 220 S C 1.433 175.985 174.600 -0.081 0.000 1.008 220 S CA -0.580 57.552 58.200 -0.113 0.000 1.742 220 S CB -0.230 62.917 63.200 -0.088 0.000 0.754 220 S HN 0.139 nan 8.310 nan 0.000 0.715 221 I N 1.799 122.336 120.570 -0.055 0.000 2.145 221 I HA -0.291 3.879 4.170 -0.001 0.000 0.244 221 I C 2.668 178.764 176.117 -0.035 0.000 1.075 221 I CA 1.529 62.803 61.300 -0.042 0.000 1.332 221 I CB -0.404 37.584 38.000 -0.021 0.000 1.033 221 I HN 0.376 nan 8.210 nan 0.000 0.410 222 R N 0.573 121.060 120.500 -0.022 0.000 2.117 222 R HA -0.185 4.155 4.340 -0.001 0.000 0.243 222 R C 2.305 178.577 176.300 -0.047 0.000 1.143 222 R CA 1.556 57.648 56.100 -0.014 0.000 0.968 222 R CB -0.516 29.785 30.300 0.000 0.000 0.863 222 R HN 0.411 nan 8.270 nan 0.000 0.444 223 A N 0.259 123.041 122.820 -0.063 0.000 2.172 223 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 223 A C 1.912 179.440 177.584 -0.094 0.000 1.154 223 A CA 1.417 53.408 52.037 -0.078 0.000 0.701 223 A CB -0.284 18.664 19.000 -0.087 0.000 0.789 223 A HN 0.457 nan 8.150 nan 0.000 0.465 224 G N -1.087 107.655 108.800 -0.098 0.000 3.233 224 G HA2 0.462 4.421 3.960 -0.001 0.000 0.234 224 G HA3 0.462 4.421 3.960 -0.001 0.000 0.234 224 G C 0.187 174.993 174.900 -0.156 0.000 1.137 224 G CA -0.208 44.823 45.100 -0.114 0.000 0.763 224 G HN 0.331 nan 8.290 nan 0.000 0.549 225 L N 0.076 121.192 121.223 -0.177 0.000 2.333 225 L HA 0.456 4.795 4.340 -0.001 0.000 0.269 225 L C -2.378 174.233 176.870 -0.431 0.000 1.010 225 L CA -2.361 52.282 54.840 -0.329 0.000 0.818 225 L CB 2.012 43.972 42.059 -0.164 0.000 1.306 225 L HN -0.220 nan 8.230 nan 0.000 0.430 226 P HA -0.011 nan 4.420 nan 0.000 0.264 226 P C 0.193 177.310 177.300 -0.305 0.000 1.183 226 P CA 0.107 62.842 63.100 -0.608 0.000 0.763 226 P CB 0.886 31.940 31.700 -1.076 0.000 0.807 227 A N 3.702 126.490 122.820 -0.053 0.000 2.024 227 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 227 A C 1.668 179.340 177.584 0.147 0.000 1.164 227 A CA 1.662 53.722 52.037 0.039 0.000 0.643 227 A CB -1.212 17.811 19.000 0.039 0.000 0.806 227 A HN 0.770 nan 8.150 nan 0.000 0.451 228 H N -3.728 115.368 119.070 0.045 0.000 2.548 228 H HA 0.003 4.558 4.556 -0.001 0.000 0.265 228 H C -0.199 175.312 175.328 0.304 0.000 0.969 228 H CA -0.321 55.815 56.048 0.147 0.000 1.155 228 H CB -0.658 29.188 29.762 0.140 0.000 1.394 228 H HN 0.476 nan 8.280 nan 0.000 0.570 229 W N 1.954 123.072 121.300 -0.303 0.000 2.158 229 W HA 0.284 4.944 4.660 -0.000 0.000 0.339 229 W C 0.015 176.526 176.519 -0.015 0.000 1.294 229 W CA -0.803 56.420 57.345 -0.202 0.000 1.231 229 W CB 0.488 29.846 29.460 -0.169 0.000 1.143 229 W HN -0.214 nan 8.180 nan 0.000 0.571 230 V N 4.498 124.565 119.914 0.256 0.000 2.465 230 V HA 0.443 4.562 4.120 -0.001 0.000 0.279 230 V C 0.004 176.322 176.094 0.374 0.000 1.045 230 V CA -0.815 61.630 62.300 0.241 0.000 0.938 230 V CB 0.951 32.853 31.823 0.130 0.000 0.986 230 V HN 0.250 nan 8.190 nan 0.000 0.467 231 V N 3.146 123.234 119.914 0.290 0.000 2.789 231 V HA 0.857 4.977 4.120 -0.001 0.000 0.311 231 V C 0.329 176.577 176.094 0.256 0.000 1.073 231 V CA -0.477 61.990 62.300 0.278 0.000 0.921 231 V CB 2.211 34.138 31.823 0.173 0.000 1.009 231 V HN 0.957 nan 8.190 nan 0.000 0.426 232 G N 2.370 111.330 108.800 0.265 0.000 2.609 232 G HA2 0.758 4.718 3.960 -0.001 0.000 0.308 232 G HA3 0.758 4.718 3.960 -0.001 0.000 0.308 232 G C -1.507 173.474 174.900 0.135 0.000 1.369 232 G CA -0.268 44.963 45.100 0.219 0.000 0.958 232 G HN 0.803 nan 8.290 nan 0.000 0.499 233 D N 0.333 120.799 120.400 0.110 0.000 2.615 233 D HA 0.573 5.213 4.640 -0.001 0.000 0.267 233 D C -1.444 174.906 176.300 0.083 0.000 1.236 233 D CA -0.871 53.178 54.000 0.081 0.000 0.839 233 D CB 2.525 43.360 40.800 0.058 0.000 1.380 233 D HN 0.298 nan 8.370 nan 0.000 0.433 234 K N 0.621 121.071 120.400 0.083 0.000 2.565 234 K HA 0.405 4.724 4.320 -0.001 0.000 0.249 234 K C -0.731 175.928 176.600 0.098 0.000 0.958 234 K CA -0.309 56.033 56.287 0.092 0.000 0.806 234 K CB 1.466 34.033 32.500 0.112 0.000 1.194 234 K HN 0.611 nan 8.250 nan 0.000 0.434 235 T N -0.202 114.404 114.554 0.087 0.000 2.849 235 T HA 0.853 5.202 4.350 -0.001 0.000 0.276 235 T C 0.324 175.091 174.700 0.111 0.000 0.971 235 T CA -0.618 61.536 62.100 0.091 0.000 0.949 235 T CB 1.498 70.403 68.868 0.062 0.000 1.093 235 T HN 0.591 nan 8.240 nan 0.000 0.545 236 G N -1.167 107.702 108.800 0.116 0.000 2.759 236 G HA2 0.677 4.637 3.960 -0.001 0.000 0.297 236 G HA3 0.677 4.637 3.960 -0.001 0.000 0.297 236 G C -1.586 173.391 174.900 0.128 0.000 1.434 236 G CA -0.585 44.579 45.100 0.107 0.000 0.980 236 G HN 1.095 nan 8.290 nan 0.000 0.531 237 A N 0.284 123.173 122.820 0.116 0.000 2.442 237 A HA 0.815 5.135 4.320 -0.001 0.000 0.284 237 A C -0.075 177.542 177.584 0.055 0.000 1.058 237 A CA -0.126 52.005 52.037 0.157 0.000 0.738 237 A CB 0.352 19.528 19.000 0.294 0.000 1.242 237 A HN 2.236 nan 8.150 nan 0.000 0.421 241 Y N 0.788 121.064 120.300 -0.040 0.000 3.825 241 Y HA -0.099 4.451 4.550 -0.001 0.000 0.221 241 Y C 1.357 177.233 175.900 -0.041 0.000 1.195 241 Y CA 1.334 59.405 58.100 -0.048 0.000 1.699 241 Y CB -1.644 36.777 38.460 -0.065 0.000 1.531 241 Y HN 0.886 nan 8.280 nan 0.000 0.640 242 G N -0.015 108.817 108.800 0.052 0.000 2.296 242 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.282 242 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.282 242 G C 0.251 175.234 174.900 0.139 0.000 1.014 242 G CA 0.605 45.765 45.100 0.101 0.000 0.812 242 G HN 0.567 nan 8.290 nan 0.000 0.508 243 T N 1.472 116.095 114.554 0.115 0.000 2.817 243 T HA 0.442 4.792 4.350 -0.001 0.000 0.295 243 T C 0.528 175.336 174.700 0.179 0.000 0.958 243 T CA 0.984 63.149 62.100 0.109 0.000 1.157 243 T CB 0.785 69.695 68.868 0.070 0.000 0.898 243 T HN 0.305 nan 8.240 nan 0.000 0.536 244 T N 5.859 120.565 114.554 0.253 0.000 2.847 244 T HA 0.459 4.808 4.350 -0.001 0.000 0.291 244 T C -0.200 174.639 174.700 0.233 0.000 0.998 244 T CA -1.005 61.252 62.100 0.263 0.000 0.967 244 T CB 0.772 69.825 68.868 0.307 0.000 0.954 244 T HN 0.423 nan 8.240 nan 0.000 0.441 245 N N 2.014 120.823 118.700 0.183 0.000 2.469 245 N HA 0.761 5.501 4.740 -0.001 0.000 0.286 245 N C -1.425 174.196 175.510 0.186 0.000 1.275 245 N CA -0.688 52.509 53.050 0.245 0.000 0.790 245 N CB 2.094 40.725 38.487 0.240 0.000 1.446 245 N HN 0.601 nan 8.380 nan 0.000 0.501 246 D N 0.085 120.606 120.400 0.201 0.000 2.747 246 D HA 0.361 5.000 4.640 -0.001 0.000 0.218 246 D C -1.408 174.923 176.300 0.051 0.000 1.230 246 D CA -0.454 53.608 54.000 0.104 0.000 0.774 246 D CB 1.042 41.866 40.800 0.039 0.000 1.667 246 D HN 0.492 nan 8.370 nan 0.000 0.499 247 I N -0.110 120.491 120.570 0.051 0.000 2.545 247 I HA 1.010 5.180 4.170 -0.001 0.000 0.292 247 I C -1.095 175.027 176.117 0.008 0.000 1.040 247 I CA -0.764 60.533 61.300 -0.005 0.000 1.068 247 I CB 1.966 39.980 38.000 0.024 0.000 1.251 247 I HN 0.446 nan 8.210 nan 0.000 0.424 248 A N 4.754 127.558 122.820 -0.026 0.000 2.606 248 A HA 0.813 5.133 4.320 -0.001 0.000 0.293 248 A C -1.513 176.022 177.584 -0.082 0.000 1.082 248 A CA -0.654 51.371 52.037 -0.020 0.000 0.685 248 A CB 2.007 21.006 19.000 -0.001 0.000 1.284 248 A HN 0.570 nan 8.150 nan 0.000 0.408 249 V N 1.575 121.422 119.914 -0.112 0.000 2.417 249 V HA 0.536 4.656 4.120 -0.001 0.000 0.291 249 V C -0.561 175.289 176.094 -0.407 0.000 1.024 249 V CA -0.134 61.969 62.300 -0.328 0.000 0.861 249 V CB 1.117 32.706 31.823 -0.389 0.000 0.985 249 V HN 0.652 nan 8.190 nan 0.000 0.436 250 I N 3.702 123.973 120.570 -0.498 0.000 2.465 250 I HA 0.427 4.596 4.170 -0.001 0.000 0.291 250 I C -0.861 174.949 176.117 -0.512 0.000 1.014 250 I CA -0.374 60.745 61.300 -0.302 0.000 1.093 250 I CB 2.125 40.068 38.000 -0.094 0.000 1.267 250 I HN 0.515 nan 8.210 nan 0.000 0.431 251 W N 7.820 129.020 121.300 -0.167 0.000 2.299 251 W HA 0.326 4.985 4.660 -0.001 0.000 0.319 251 W C -2.481 173.729 176.519 -0.514 0.000 1.008 251 W CA -1.464 55.723 57.345 -0.262 0.000 1.384 251 W CB 1.530 30.897 29.460 -0.155 0.000 1.220 251 W HN 0.179 nan 8.180 nan 0.000 0.402 255 D N 1.092 121.473 120.400 -0.032 0.000 2.388 255 D HA 0.150 4.790 4.640 -0.001 0.000 0.221 255 D C 0.083 176.365 176.300 -0.030 0.000 1.133 255 D CA -0.067 53.924 54.000 -0.016 0.000 0.831 255 D CB 0.092 40.894 40.800 0.003 0.000 0.962 255 D HN 0.045 nan 8.370 nan 0.000 0.502 256 R N 0.216 120.668 120.500 -0.080 0.000 2.596 256 R HA 0.675 5.014 4.340 -0.001 0.000 0.267 256 R C 0.162 176.407 176.300 -0.092 0.000 1.026 256 R CA -0.906 55.139 56.100 -0.092 0.000 1.087 256 R CB 0.998 31.216 30.300 -0.136 0.000 1.132 256 R HN 0.076 nan 8.270 nan 0.000 0.531 257 A N 3.255 126.023 122.820 -0.086 0.000 2.565 257 A HA 0.130 4.449 4.320 -0.001 0.000 0.237 257 A C -1.876 175.597 177.584 -0.185 0.000 1.053 257 A CA -0.784 51.199 52.037 -0.090 0.000 0.755 257 A CB -0.522 18.429 19.000 -0.081 0.000 0.980 257 A HN 0.436 nan 8.150 nan 0.000 0.506 258 P HA 0.264 nan 4.420 nan 0.000 0.270 258 P C -0.842 176.218 177.300 -0.401 0.000 1.223 258 P CA 0.205 62.991 63.100 -0.523 0.000 0.785 258 P CB 0.531 31.693 31.700 -0.896 0.000 0.923 259 L N 1.144 122.108 121.223 -0.430 0.000 2.346 259 L HA 0.549 4.888 4.340 -0.001 0.000 0.274 259 L C -0.138 176.561 176.870 -0.286 0.000 1.007 259 L CA -1.253 53.418 54.840 -0.283 0.000 0.818 259 L CB 2.123 44.057 42.059 -0.209 0.000 1.284 259 L HN 0.068 nan 8.230 nan 0.000 0.424 260 V N 3.613 123.405 119.914 -0.202 0.000 2.409 260 V HA 0.486 4.606 4.120 -0.001 0.000 0.291 260 V C -0.619 175.399 176.094 -0.127 0.000 1.020 260 V CA -0.479 61.717 62.300 -0.173 0.000 0.848 260 V CB 1.989 33.724 31.823 -0.147 0.000 0.990 260 V HN 0.457 nan 8.190 nan 0.000 0.430 261 L N 6.412 127.566 121.223 -0.116 0.000 2.385 261 L HA 0.822 5.162 4.340 -0.001 0.000 0.273 261 L C -0.935 175.858 176.870 -0.129 0.000 0.990 261 L CA -0.198 54.579 54.840 -0.105 0.000 0.821 261 L CB 2.177 44.190 42.059 -0.077 0.000 1.279 261 L HN 0.401 nan 8.230 nan 0.000 0.412 262 V N 3.243 123.049 119.914 -0.181 0.000 2.444 262 V HA 0.655 4.775 4.120 -0.001 0.000 0.294 262 V C -0.398 175.499 176.094 -0.329 0.000 1.022 262 V CA -0.212 61.903 62.300 -0.310 0.000 0.850 262 V CB 2.036 33.588 31.823 -0.451 0.000 0.992 262 V HN 0.878 nan 8.190 nan 0.000 0.426 263 T N 1.930 116.317 114.554 -0.280 0.000 2.864 263 T HA 0.680 5.030 4.350 -0.001 0.000 0.299 263 T C -1.177 173.501 174.700 -0.037 0.000 1.011 263 T CA -0.601 61.400 62.100 -0.165 0.000 0.975 263 T CB 0.789 69.611 68.868 -0.077 0.000 0.962 263 T HN 0.270 nan 8.240 nan 0.000 0.448 264 Y N 2.506 122.680 120.300 -0.210 0.000 2.409 264 Y HA 0.792 5.342 4.550 -0.000 0.000 0.339 264 Y C -0.702 175.151 175.900 -0.079 0.000 1.033 264 Y CA -2.407 55.534 58.100 -0.265 0.000 1.094 264 Y CB 1.919 39.947 38.460 -0.720 0.000 1.210 264 Y HN 0.814 nan 8.280 nan 0.000 0.456 265 F N 1.411 121.432 119.950 0.118 0.000 2.596 265 F HA 0.599 5.126 4.527 -0.001 0.000 0.311 265 F C -0.922 175.016 175.800 0.229 0.000 1.116 265 F CA -0.447 57.663 58.000 0.183 0.000 0.957 265 F CB 2.063 41.131 39.000 0.113 0.000 1.250 265 F HN 0.389 nan 8.300 nan 0.000 0.444 266 T N 4.465 118.713 114.554 -0.509 0.000 2.883 266 T HA 0.582 4.931 4.350 -0.001 0.000 0.301 266 T C -1.463 172.876 174.700 -0.602 0.000 1.158 266 T CA -0.358 61.511 62.100 -0.386 0.000 1.007 266 T CB 1.766 70.587 68.868 -0.078 0.000 1.186 266 T HN 0.752 nan 8.240 nan 0.000 0.499 267 Q N 1.951 121.580 119.800 -0.285 0.000 2.416 267 Q HA 0.400 4.739 4.340 -0.001 0.000 0.279 267 Q C -1.930 174.088 176.000 0.030 0.000 1.101 267 Q CA -2.204 53.505 55.803 -0.157 0.000 0.830 267 Q CB 1.950 30.645 28.738 -0.072 0.000 1.402 267 Q HN 0.322 nan 8.270 nan 0.000 0.445 268 P HA -0.122 nan 4.420 nan 0.000 0.221 268 P C -0.655 176.754 177.300 0.180 0.000 1.150 268 P CA 1.070 64.229 63.100 0.099 0.000 0.800 268 P CB 0.379 32.108 31.700 0.049 0.000 0.787 269 Q N -0.214 119.642 119.800 0.093 0.000 2.274 269 Q HA 0.140 4.480 4.340 -0.001 0.000 0.256 269 Q C 1.275 177.132 176.000 -0.239 0.000 0.927 269 Q CA -0.219 55.572 55.803 -0.020 0.000 0.939 269 Q CB 0.427 29.146 28.738 -0.032 0.000 1.201 269 Q HN -0.020 nan 8.270 nan 0.000 0.426 270 Q N 2.230 121.679 119.800 -0.586 0.000 2.181 270 Q HA -0.203 4.137 4.340 -0.001 0.000 0.205 270 Q C 0.004 175.669 176.000 -0.558 0.000 0.980 270 Q CA 1.874 56.966 55.803 -1.185 0.000 0.862 270 Q CB 0.301 28.508 28.738 -0.886 0.000 0.905 270 Q HN 0.854 nan 8.270 nan 0.000 0.429 271 D N -1.053 119.164 120.400 -0.304 0.000 2.388 271 D HA 0.197 4.837 4.640 -0.001 0.000 0.221 271 D C -0.081 176.147 176.300 -0.119 0.000 1.133 271 D CA 0.088 53.975 54.000 -0.188 0.000 0.831 271 D CB -0.354 40.361 40.800 -0.142 0.000 0.962 271 D HN 0.184 nan 8.370 nan 0.000 0.502 272 A N 0.999 123.762 122.820 -0.096 0.000 2.531 272 A HA 0.202 4.521 4.320 -0.001 0.000 0.236 272 A C 0.689 178.277 177.584 0.007 0.000 1.062 272 A CA -0.105 51.923 52.037 -0.015 0.000 0.760 272 A CB 0.486 19.501 19.000 0.025 0.000 0.995 272 A HN -0.008 nan 8.150 nan 0.000 0.501 273 K N 1.219 121.649 120.400 0.049 0.000 2.202 273 K HA 0.194 4.514 4.320 -0.001 0.000 0.264 273 K C 0.089 176.837 176.600 0.247 0.000 1.010 273 K CA -0.309 56.021 56.287 0.071 0.000 0.940 273 K CB 0.418 32.972 32.500 0.092 0.000 0.983 273 K HN 0.793 nan 8.250 nan 0.000 0.475 274 W N 1.678 123.003 121.300 0.042 0.000 2.137 274 W HA 0.222 4.882 4.660 -0.000 0.000 0.344 274 W C -0.162 176.411 176.519 0.089 0.000 1.286 274 W CA -0.610 56.780 57.345 0.075 0.000 1.240 274 W CB -0.196 29.286 29.460 0.038 0.000 1.141 274 W HN 0.250 nan 8.180 nan 0.000 0.579 275 R N 3.151 123.821 120.500 0.283 0.000 2.748 275 R HA 0.152 4.491 4.340 -0.001 0.000 0.283 275 R C 1.020 177.253 176.300 -0.111 0.000 1.507 275 R CA -0.557 55.581 56.100 0.063 0.000 1.666 275 R CB 0.402 30.753 30.300 0.084 0.000 1.237 275 R HN 0.681 nan 8.270 nan 0.000 0.633 276 K N 0.557 120.793 120.400 -0.273 0.000 2.209 276 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 276 K C 1.205 177.670 176.600 -0.225 0.000 1.048 276 K CA 1.708 57.821 56.287 -0.292 0.000 0.940 276 K CB 0.272 32.486 32.500 -0.477 0.000 0.729 276 K HN 0.381 nan 8.250 nan 0.000 0.451 277 D N 0.785 121.059 120.400 -0.210 0.000 2.218 277 D HA -0.139 4.501 4.640 -0.001 0.000 0.204 277 D C 1.772 177.956 176.300 -0.194 0.000 0.976 277 D CA 0.909 54.805 54.000 -0.173 0.000 0.853 277 D CB -0.422 40.297 40.800 -0.135 0.000 0.939 277 D HN -0.005 nan 8.370 nan 0.000 0.481 278 V N 1.001 120.758 119.914 -0.262 0.000 2.427 278 V HA -0.175 3.945 4.120 -0.001 0.000 0.248 278 V C 2.754 178.682 176.094 -0.278 0.000 1.051 278 V CA 0.953 63.038 62.300 -0.359 0.000 1.048 278 V CB -0.425 30.954 31.823 -0.740 0.000 0.666 278 V HN 0.220 nan 8.190 nan 0.000 0.456 279 L N 0.041 121.136 121.223 -0.215 0.000 2.056 279 L HA -0.095 4.245 4.340 -0.001 0.000 0.207 279 L C 2.760 179.555 176.870 -0.125 0.000 1.078 279 L CA 1.499 56.256 54.840 -0.138 0.000 0.749 279 L CB -0.922 41.085 42.059 -0.088 0.000 0.901 279 L HN 0.355 nan 8.230 nan 0.000 0.433 280 A N 0.370 123.111 122.820 -0.132 0.000 1.902 280 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 280 A C 2.552 180.067 177.584 -0.116 0.000 1.181 280 A CA 1.735 53.703 52.037 -0.116 0.000 0.623 280 A CB -0.608 18.321 19.000 -0.118 0.000 0.818 280 A HN 0.393 nan 8.150 nan 0.000 0.443 281 A N -0.227 122.514 122.820 -0.132 0.000 1.930 281 A HA 0.194 4.513 4.320 -0.001 0.000 0.217 281 A C 2.476 179.986 177.584 -0.123 0.000 1.175 281 A CA 1.967 53.928 52.037 -0.126 0.000 0.627 281 A CB -0.913 18.003 19.000 -0.140 0.000 0.815 281 A HN 1.021 nan 8.150 nan 0.000 0.443 282 A N -0.202 122.537 122.820 -0.136 0.000 1.930 282 A HA 0.221 4.541 4.320 -0.001 0.000 0.217 282 A C 2.469 179.997 177.584 -0.094 0.000 1.175 282 A CA 1.865 53.826 52.037 -0.127 0.000 0.627 282 A CB -0.896 18.024 19.000 -0.133 0.000 0.815 282 A HN 0.987 nan 8.150 nan 0.000 0.443 283 A N -0.052 122.717 122.820 -0.084 0.000 1.898 283 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 283 A C 2.124 179.674 177.584 -0.055 0.000 1.181 283 A CA 1.937 53.939 52.037 -0.059 0.000 0.620 283 A CB -0.447 18.521 19.000 -0.054 0.000 0.819 283 A HN 0.557 nan 8.150 nan 0.000 0.442 284 K N -0.216 120.136 120.400 -0.079 0.000 2.057 284 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 284 K C 1.816 178.378 176.600 -0.063 0.000 1.049 284 K CA 1.678 57.914 56.287 -0.085 0.000 0.931 284 K CB -0.321 32.123 32.500 -0.094 0.000 0.714 284 K HN 0.499 nan 8.250 nan 0.000 0.440 285 I N 1.059 121.590 120.570 -0.065 0.000 2.179 285 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 285 I C 2.234 178.332 176.117 -0.033 0.000 1.088 285 I CA 1.296 62.563 61.300 -0.055 0.000 1.357 285 I CB -0.182 37.772 38.000 -0.076 0.000 1.051 285 I HN 0.141 nan 8.210 nan 0.000 0.409 286 V N -2.142 117.754 119.914 -0.030 0.000 3.129 286 V HA -0.043 4.077 4.120 -0.001 0.000 0.259 286 V C 1.983 178.089 176.094 0.020 0.000 1.116 286 V CA 1.572 63.866 62.300 -0.010 0.000 1.127 286 V CB -1.062 30.749 31.823 -0.020 0.000 0.742 286 V HN 0.563 nan 8.190 nan 0.000 0.474 287 T N -3.216 111.364 114.554 0.043 0.000 3.069 287 T HA 0.158 4.508 4.350 -0.001 0.000 0.252 287 T C 0.780 175.568 174.700 0.147 0.000 1.053 287 T CA -0.054 62.124 62.100 0.130 0.000 0.964 287 T CB -0.157 68.853 68.868 0.237 0.000 1.005 287 T HN 0.494 nan 8.240 nan 0.000 0.532 288 E N 1.856 122.092 120.200 0.059 0.000 2.465 288 E HA 0.258 4.608 4.350 -0.001 0.000 0.260 288 E C 1.296 177.943 176.600 0.077 0.000 0.980 288 E CA 1.182 57.609 56.400 0.046 0.000 0.927 288 E CB 0.128 29.832 29.700 0.006 0.000 0.934 288 E HN 0.635 nan 8.360 nan 0.000 0.459 289 G N 4.135 112.997 108.800 0.102 0.000 2.159 289 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.256 289 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.256 289 G C 0.256 175.223 174.900 0.113 0.000 0.977 289 G CA 0.553 45.710 45.100 0.095 0.000 0.652 289 G HN 0.465 nan 8.290 nan 0.000 0.531 290 K N 0.000 120.508 120.400 0.181 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 290 K CA 0.000 56.351 56.287 0.106 0.000 0.838 290 K CB 0.000 32.550 32.500 0.083 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543