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 1s5e_1_B DATA FIRST_RESID 1 DATA SEQUENCE NDDKLYRADS RPPDEIKQSG GLMPRGQSEY FDRGTQMNIN LYDHARGTQT DATA SEQUENCE GFVRHDDGYV STSISLRSAH LVGQTILSGH STYYIYVIAT APNMFNVNDV DATA SEQUENCE LGAYSPHPDE QEVSALGGIP YSQIYGWYRV HFGVLDEQLH RNRGYRDRYY DATA SEQUENCE SNLDIAPAAD GYGLAGFPPE HRAWREEPWI HHAPPGcGNX XXXXXXXTcD DATA SEQUENCE EKTQSLGVKF LDEYQSKVKR QIFSGYQSDI DTHNR 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.514 175.510 0.006 0.000 1.280 1 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 2 D N -1.644 118.758 120.400 0.003 0.000 2.358 2 D HA 0.177 4.816 4.640 -0.002 0.000 0.224 2 D C -0.819 175.457 176.300 -0.040 0.000 1.123 2 D CA -0.100 53.898 54.000 -0.003 0.000 0.833 2 D CB -0.624 40.174 40.800 -0.004 0.000 0.946 2 D HN 0.409 nan 8.370 nan 0.000 0.505 3 D N 1.235 121.620 120.400 -0.025 0.000 2.472 3 D HA 0.091 4.730 4.640 -0.002 0.000 0.237 3 D C 0.464 176.721 176.300 -0.072 0.000 1.141 3 D CA 0.480 54.462 54.000 -0.028 0.000 0.875 3 D CB 0.845 41.644 40.800 -0.003 0.000 1.192 3 D HN -0.005 nan 8.370 nan 0.000 0.450 4 K N 1.594 121.937 120.400 -0.096 0.000 2.208 4 K HA 0.575 4.894 4.320 -0.002 0.000 0.247 4 K C -0.101 176.347 176.600 -0.253 0.000 0.953 4 K CA -0.711 55.429 56.287 -0.246 0.000 0.837 4 K CB 1.669 33.926 32.500 -0.406 0.000 1.131 4 K HN 0.310 nan 8.250 nan 0.000 0.431 5 L N 1.058 122.053 121.223 -0.380 0.000 2.286 5 L HA 0.571 4.910 4.340 -0.002 0.000 0.265 5 L C -0.992 175.544 176.870 -0.557 0.000 1.012 5 L CA -1.146 53.551 54.840 -0.239 0.000 0.818 5 L CB 1.044 43.070 42.059 -0.056 0.000 1.337 5 L HN 0.434 nan 8.230 nan 0.000 0.438 6 Y N -0.005 120.356 120.300 0.101 0.000 2.470 6 Y HA 0.621 5.170 4.550 -0.002 0.000 0.341 6 Y C -0.560 175.432 175.900 0.153 0.000 1.021 6 Y CA -0.779 57.407 58.100 0.143 0.000 1.025 6 Y CB 2.034 40.573 38.460 0.132 0.000 1.266 6 Y HN 0.376 nan 8.280 nan 0.000 0.448 7 R N 1.990 122.685 120.500 0.325 0.000 2.515 7 R HA 0.840 5.179 4.340 -0.002 0.000 0.291 7 R C -1.497 174.993 176.300 0.315 0.000 1.046 7 R CA -0.717 55.543 56.100 0.267 0.000 0.914 7 R CB 1.274 31.698 30.300 0.205 0.000 1.191 7 R HN 0.863 nan 8.270 nan 0.000 0.435 8 A N 3.406 126.372 122.820 0.242 0.000 2.409 8 A HA 0.329 4.648 4.320 -0.002 0.000 0.262 8 A C -0.669 177.009 177.584 0.157 0.000 1.113 8 A CA 0.033 52.214 52.037 0.241 0.000 0.790 8 A CB 0.574 19.670 19.000 0.161 0.000 1.046 8 A HN 0.787 nan 8.150 nan 0.000 0.496 9 D N 0.967 121.511 120.400 0.240 0.000 2.927 9 D HA 0.226 4.865 4.640 -0.002 0.000 0.219 9 D C 0.820 177.218 176.300 0.164 0.000 1.248 9 D CA 0.315 54.402 54.000 0.146 0.000 0.861 9 D CB 2.103 43.044 40.800 0.235 0.000 1.677 9 D HN 0.462 nan 8.370 nan 0.000 0.511 10 S N 2.391 118.048 115.700 -0.072 0.000 2.522 10 S HA 0.059 4.528 4.470 -0.002 0.000 0.227 10 S C 0.810 175.447 174.600 0.062 0.000 0.986 10 S CA 0.051 58.178 58.200 -0.123 0.000 0.929 10 S CB 0.117 62.891 63.200 -0.711 0.000 0.769 10 S HN 0.329 nan 8.310 nan 0.000 0.529 11 R N 3.085 123.621 120.500 0.061 0.000 2.347 11 R HA 0.339 4.678 4.340 -0.002 0.000 0.304 11 R C -2.493 173.827 176.300 0.033 0.000 1.072 11 R CA -1.729 54.389 56.100 0.029 0.000 0.980 11 R CB 0.275 30.550 30.300 -0.041 0.000 0.986 11 R HN 0.356 nan 8.270 nan 0.000 0.448 12 P HA 0.154 nan 4.420 nan 0.000 0.276 12 P C -2.290 174.736 177.300 -0.455 0.000 1.252 12 P CA -1.825 61.050 63.100 -0.376 0.000 0.802 12 P CB 0.756 32.349 31.700 -0.179 0.000 1.035 13 P HA -0.194 nan 4.420 nan 0.000 0.216 13 P C 0.938 177.998 177.300 -0.399 0.000 1.153 13 P CA 1.677 64.304 63.100 -0.788 0.000 0.858 13 P CB -0.091 30.855 31.700 -1.256 0.000 0.789 14 D N -1.186 119.042 120.400 -0.288 0.000 2.178 14 D HA -0.156 4.483 4.640 -0.002 0.000 0.202 14 D C 1.947 178.156 176.300 -0.152 0.000 0.974 14 D CA 0.952 54.852 54.000 -0.167 0.000 0.841 14 D CB -0.451 40.282 40.800 -0.112 0.000 0.953 14 D HN 0.350 nan 8.370 nan 0.000 0.478 15 E N -0.070 120.037 120.200 -0.155 0.000 2.072 15 E HA -0.142 4.207 4.350 -0.002 0.000 0.190 15 E C 1.860 178.374 176.600 -0.143 0.000 0.982 15 E CA 0.494 56.822 56.400 -0.121 0.000 0.803 15 E CB 0.048 29.692 29.700 -0.093 0.000 0.755 15 E HN 0.026 nan 8.360 nan 0.000 0.453 16 I N 1.846 122.302 120.570 -0.190 0.000 2.208 16 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 16 I C 2.400 178.409 176.117 -0.179 0.000 1.097 16 I CA 1.449 62.635 61.300 -0.189 0.000 1.363 16 I CB -0.730 37.097 38.000 -0.288 0.000 1.051 16 I HN 0.085 nan 8.210 nan 0.000 0.413 17 K N 0.525 120.772 120.400 -0.255 0.000 2.032 17 K HA -0.250 4.069 4.320 -0.002 0.000 0.209 17 K C 2.190 178.582 176.600 -0.347 0.000 1.048 17 K CA 1.711 57.665 56.287 -0.556 0.000 0.927 17 K CB -0.401 31.830 32.500 -0.447 0.000 0.712 17 K HN 0.188 nan 8.250 nan 0.000 0.441 18 Q N -0.112 119.570 119.800 -0.196 0.000 2.124 18 Q HA 0.002 4.341 4.340 -0.002 0.000 0.202 18 Q C 1.758 177.712 176.000 -0.076 0.000 0.977 18 Q CA 2.032 57.767 55.803 -0.112 0.000 0.850 18 Q CB -0.091 28.600 28.738 -0.078 0.000 0.901 18 Q HN 0.348 nan 8.270 nan 0.000 0.429 19 S N -1.497 114.153 115.700 -0.083 0.000 2.562 19 S HA 0.165 4.634 4.470 -0.002 0.000 0.221 19 S C 1.100 175.689 174.600 -0.018 0.000 0.975 19 S CA 0.593 58.770 58.200 -0.038 0.000 0.918 19 S CB 0.250 63.425 63.200 -0.042 0.000 0.772 19 S HN 0.669 nan 8.310 nan 0.000 0.531 20 G N 0.714 109.477 108.800 -0.061 0.000 2.143 20 G HA2 0.024 3.983 3.960 -0.002 0.000 0.249 20 G HA3 0.024 3.983 3.960 -0.002 0.000 0.249 20 G C 0.426 175.286 174.900 -0.067 0.000 0.981 20 G CA -0.088 44.989 45.100 -0.038 0.000 0.665 20 G HN 1.166 nan 8.290 nan 0.000 0.528 21 G N -1.666 107.103 108.800 -0.053 0.000 2.339 21 G HA2 0.406 4.364 3.960 -0.002 0.000 0.275 21 G HA3 0.406 4.364 3.960 -0.002 0.000 0.275 21 G C -0.881 173.949 174.900 -0.116 0.000 1.323 21 G CA -0.454 44.603 45.100 -0.072 0.000 0.927 21 G HN 0.984 nan 8.290 nan 0.000 0.486 22 L N 1.527 122.658 121.223 -0.154 0.000 2.283 22 L HA 0.490 4.829 4.340 -0.002 0.000 0.287 22 L C 0.373 177.220 176.870 -0.038 0.000 1.073 22 L CA -0.480 54.268 54.840 -0.153 0.000 0.822 22 L CB 0.908 42.844 42.059 -0.205 0.000 1.186 22 L HN 0.379 nan 8.230 nan 0.000 0.436 23 M N 4.786 124.389 119.600 0.004 0.000 2.367 23 M HA 0.466 4.945 4.480 -0.002 0.000 0.339 23 M C -2.238 174.135 176.300 0.121 0.000 1.177 23 M CA -2.878 52.457 55.300 0.058 0.000 1.068 23 M CB 0.906 33.535 32.600 0.048 0.000 1.602 23 M HN 0.116 nan 8.290 nan 0.000 0.457 24 P HA 0.186 nan 4.420 nan 0.000 0.272 24 P C -0.518 176.768 177.300 -0.024 0.000 1.230 24 P CA -0.497 62.627 63.100 0.040 0.000 0.788 24 P CB 0.444 32.116 31.700 -0.047 0.000 0.949 25 R N 1.335 121.645 120.500 -0.316 0.000 2.537 25 R HA 0.236 4.575 4.340 -0.002 0.000 0.281 25 R C 1.302 177.533 176.300 -0.115 0.000 0.988 25 R CA 1.683 57.600 56.100 -0.305 0.000 1.077 25 R CB -1.065 28.917 30.300 -0.531 0.000 0.932 25 R HN 0.811 nan 8.270 nan 0.000 0.409 26 G N 2.461 111.234 108.800 -0.046 0.000 2.205 26 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.261 26 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.261 26 G C -0.108 174.782 174.900 -0.017 0.000 0.980 26 G CA 0.509 45.593 45.100 -0.027 0.000 0.632 26 G HN 0.643 nan 8.290 nan 0.000 0.533 27 Q N 1.146 120.937 119.800 -0.015 0.000 2.360 27 Q HA 0.670 5.009 4.340 -0.002 0.000 0.254 27 Q C 1.404 177.407 176.000 0.005 0.000 0.975 27 Q CA 0.680 56.476 55.803 -0.012 0.000 0.912 27 Q CB 1.321 30.045 28.738 -0.022 0.000 1.212 27 Q HN 0.519 nan 8.270 nan 0.000 0.452 28 S N 3.191 118.895 115.700 0.007 0.000 2.425 28 S HA 0.097 4.566 4.470 -0.002 0.000 0.225 28 S C 0.034 174.645 174.600 0.019 0.000 1.024 28 S CA 0.506 58.714 58.200 0.014 0.000 0.951 28 S CB 0.198 63.406 63.200 0.013 0.000 0.796 28 S HN 0.684 nan 8.310 nan 0.000 0.498 29 E N -1.144 119.071 120.200 0.025 0.000 2.356 29 E HA 0.320 4.669 4.350 -0.002 0.000 0.275 29 E C -0.785 175.835 176.600 0.033 0.000 0.904 29 E CA -0.697 55.730 56.400 0.046 0.000 0.757 29 E CB 1.145 30.889 29.700 0.074 0.000 1.232 29 E HN 0.182 nan 8.360 nan 0.000 0.442 30 Y N 2.067 122.294 120.300 -0.122 0.000 2.165 30 Y HA -0.176 4.373 4.550 -0.002 0.000 0.286 30 Y C 0.953 176.694 175.900 -0.265 0.000 1.155 30 Y CA 1.782 59.721 58.100 -0.269 0.000 1.164 30 Y CB 0.127 38.278 38.460 -0.516 0.000 0.978 30 Y HN 0.574 nan 8.280 nan 0.000 0.513 31 F N 0.684 120.637 119.950 0.005 0.000 2.731 31 F HA 0.118 4.644 4.527 -0.002 0.000 0.304 31 F C 0.426 176.189 175.800 -0.061 0.000 1.133 31 F CA -0.523 57.437 58.000 -0.067 0.000 1.380 31 F CB -0.691 38.364 39.000 0.093 0.000 1.079 31 F HN -0.119 nan 8.300 nan 0.000 0.550 32 D N 0.637 121.068 120.400 0.053 0.000 2.399 32 D HA 0.034 4.673 4.640 -0.002 0.000 0.241 32 D C 0.674 176.964 176.300 -0.016 0.000 1.133 32 D CA -0.063 53.952 54.000 0.025 0.000 0.890 32 D CB 0.578 41.380 40.800 0.003 0.000 1.201 32 D HN -0.007 nan 8.370 nan 0.000 0.432 33 R N 0.274 120.775 120.500 0.002 0.000 2.734 33 R HA 0.218 4.557 4.340 -0.002 0.000 0.266 33 R C 1.552 177.834 176.300 -0.030 0.000 1.044 33 R CA 0.273 56.368 56.100 -0.008 0.000 1.128 33 R CB 0.268 30.571 30.300 0.005 0.000 1.010 33 R HN 0.516 nan 8.270 nan 0.000 0.461 34 G N 0.565 109.346 108.800 -0.032 0.000 2.625 34 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.214 34 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.214 34 G C 0.996 175.882 174.900 -0.023 0.000 1.132 34 G CA 0.880 45.957 45.100 -0.039 0.000 0.782 34 G HN 0.793 nan 8.290 nan 0.000 0.538 35 T N -1.810 112.738 114.554 -0.011 0.000 3.098 35 T HA -0.028 4.321 4.350 -0.002 0.000 0.266 35 T C 1.900 176.595 174.700 -0.008 0.000 1.145 35 T CA 0.771 62.868 62.100 -0.005 0.000 1.092 35 T CB -0.024 68.844 68.868 0.001 0.000 0.908 35 T HN 0.193 nan 8.240 nan 0.000 0.526 36 Q N 0.126 119.917 119.800 -0.015 0.000 2.451 36 Q HA 0.367 4.705 4.340 -0.002 0.000 0.206 36 Q C 0.452 176.439 176.000 -0.021 0.000 0.947 36 Q CA 0.450 56.244 55.803 -0.015 0.000 0.937 36 Q CB -0.051 28.677 28.738 -0.016 0.000 1.025 36 Q HN 0.638 nan 8.270 nan 0.000 0.511 37 M N -0.073 119.511 119.600 -0.026 0.000 2.572 37 M HA 0.271 4.750 4.480 -0.002 0.000 0.299 37 M C -0.516 175.774 176.300 -0.018 0.000 1.205 37 M CA -0.865 54.417 55.300 -0.030 0.000 0.876 37 M CB 1.914 34.483 32.600 -0.051 0.000 1.728 37 M HN -0.232 nan 8.290 nan 0.000 0.458 38 N N 1.899 120.594 118.700 -0.009 0.000 2.420 38 N HA 0.342 5.081 4.740 -0.002 0.000 0.262 38 N C -1.561 173.958 175.510 0.015 0.000 1.144 38 N CA 0.100 53.154 53.050 0.007 0.000 0.952 38 N CB 0.300 38.797 38.487 0.016 0.000 1.081 38 N HN 0.497 nan 8.380 nan 0.000 0.480 39 I N 3.225 123.805 120.570 0.017 0.000 2.306 39 I HA 0.277 4.446 4.170 -0.002 0.000 0.288 39 I C -0.028 176.157 176.117 0.114 0.000 1.036 39 I CA -0.535 60.782 61.300 0.030 0.000 1.221 39 I CB 0.598 38.566 38.000 -0.053 0.000 1.385 39 I HN 0.498 nan 8.210 nan 0.000 0.472 40 N N 6.266 125.092 118.700 0.210 0.000 2.599 40 N HA 0.104 4.843 4.740 -0.002 0.000 0.283 40 N C 0.072 175.626 175.510 0.074 0.000 1.160 40 N CA -0.422 52.712 53.050 0.140 0.000 0.869 40 N CB 1.915 40.453 38.487 0.083 0.000 1.448 40 N HN 0.473 nan 8.380 nan 0.000 0.535 41 L N 5.237 126.390 121.223 -0.117 0.000 2.017 41 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 41 L C 1.888 178.606 176.870 -0.253 0.000 1.073 41 L CA 1.878 56.418 54.840 -0.500 0.000 0.745 41 L CB -0.917 40.755 42.059 -0.646 0.000 0.894 41 L HN 0.700 nan 8.230 nan 0.000 0.432 42 Y N 0.570 120.642 120.300 -0.380 0.000 2.165 42 Y HA -0.288 4.261 4.550 -0.002 0.000 0.286 42 Y C 2.236 178.028 175.900 -0.180 0.000 1.155 42 Y CA 2.162 60.048 58.100 -0.356 0.000 1.164 42 Y CB -0.453 37.704 38.460 -0.505 0.000 0.978 42 Y HN 0.354 nan 8.280 nan 0.000 0.513 43 D N -1.565 118.762 120.400 -0.122 0.000 2.117 43 D HA -0.162 4.477 4.640 -0.002 0.000 0.198 43 D C 2.070 178.306 176.300 -0.106 0.000 0.982 43 D CA 1.725 55.642 54.000 -0.139 0.000 0.828 43 D CB -0.668 40.122 40.800 -0.017 0.000 0.967 43 D HN 0.530 nan 8.370 nan 0.000 0.464 44 H N 1.048 120.041 119.070 -0.128 0.000 2.289 44 H HA -0.089 4.466 4.556 -0.001 0.000 0.296 44 H C 1.782 177.041 175.328 -0.116 0.000 1.091 44 H CA 2.492 58.480 56.048 -0.100 0.000 1.274 44 H CB -0.394 29.296 29.762 -0.120 0.000 1.364 44 H HN 0.045 nan 8.280 nan 0.000 0.490 45 A N 0.555 123.131 122.820 -0.408 0.000 1.972 45 A HA -0.113 4.206 4.320 -0.002 0.000 0.219 45 A C 2.372 179.828 177.584 -0.212 0.000 1.169 45 A CA 1.577 53.396 52.037 -0.364 0.000 0.635 45 A CB -0.357 18.517 19.000 -0.210 0.000 0.810 45 A HN 0.538 nan 8.150 nan 0.000 0.446 46 R N -0.314 120.037 120.500 -0.247 0.000 2.297 46 R HA 0.111 4.450 4.340 -0.002 0.000 0.197 46 R C 1.168 177.407 176.300 -0.101 0.000 0.943 46 R CA 0.161 56.158 56.100 -0.171 0.000 1.038 46 R CB -0.061 30.041 30.300 -0.330 0.000 0.957 46 R HN 0.451 nan 8.270 nan 0.000 0.484 47 G N 1.127 109.849 108.800 -0.130 0.000 2.554 47 G HA2 0.029 3.988 3.960 -0.002 0.000 0.238 47 G HA3 0.029 3.988 3.960 -0.002 0.000 0.238 47 G C 0.181 175.039 174.900 -0.070 0.000 1.259 47 G CA -0.328 44.723 45.100 -0.081 0.000 0.843 47 G HN 0.184 nan 8.290 nan 0.000 0.582 48 T N -0.586 113.943 114.554 -0.041 0.000 2.904 48 T HA 0.415 4.764 4.350 -0.002 0.000 0.290 48 T C 0.029 174.706 174.700 -0.039 0.000 1.018 48 T CA -0.472 61.603 62.100 -0.042 0.000 1.075 48 T CB 1.447 70.304 68.868 -0.019 0.000 0.986 48 T HN 0.471 nan 8.240 nan 0.000 0.523 49 Q N 1.103 120.869 119.800 -0.058 0.000 2.508 49 Q HA 0.367 4.705 4.340 -0.002 0.000 0.247 49 Q C -0.572 175.412 176.000 -0.027 0.000 1.047 49 Q CA -0.379 55.399 55.803 -0.042 0.000 0.783 49 Q CB 1.463 30.154 28.738 -0.079 0.000 1.172 49 Q HN 0.837 nan 8.270 nan 0.000 0.515 50 T N 0.191 114.744 114.554 -0.002 0.000 3.305 50 T HA 0.478 4.827 4.350 -0.002 0.000 0.348 50 T C 0.658 175.369 174.700 0.018 0.000 1.394 50 T CA 0.523 62.624 62.100 0.002 0.000 1.549 50 T CB -0.047 68.823 68.868 0.004 0.000 0.962 50 T HN 0.811 nan 8.240 nan 0.000 0.609 51 G N 1.084 109.892 108.800 0.013 0.000 2.195 51 G HA2 0.155 4.114 3.960 -0.002 0.000 0.224 51 G HA3 0.155 4.114 3.960 -0.002 0.000 0.224 51 G C 0.099 175.011 174.900 0.020 0.000 0.990 51 G CA -0.100 45.022 45.100 0.036 0.000 0.639 51 G HN 1.622 nan 8.290 nan 0.000 0.514 52 F N 0.158 120.107 119.950 -0.002 0.000 2.596 52 F HA 0.743 5.269 4.527 -0.002 0.000 0.311 52 F C 0.170 175.948 175.800 -0.036 0.000 1.116 52 F CA -0.669 57.302 58.000 -0.049 0.000 0.957 52 F CB 1.248 40.245 39.000 -0.005 0.000 1.250 52 F HN 0.517 nan 8.300 nan 0.000 0.444 53 V N 3.191 123.060 119.914 -0.075 0.000 2.655 53 V HA 0.224 4.343 4.120 -0.002 0.000 0.300 53 V C 0.950 177.075 176.094 0.053 0.000 1.044 53 V CA -0.559 61.727 62.300 -0.022 0.000 1.095 53 V CB 1.026 32.839 31.823 -0.016 0.000 0.952 53 V HN 0.903 nan 8.190 nan 0.000 0.485 54 R N 4.305 124.853 120.500 0.082 0.000 2.504 54 R HA -0.061 4.278 4.340 -0.002 0.000 0.302 54 R C 0.710 177.252 176.300 0.402 0.000 0.893 54 R CA 0.559 56.760 56.100 0.168 0.000 1.138 54 R CB -0.137 30.162 30.300 -0.003 0.000 0.880 54 R HN 0.998 nan 8.270 nan 0.000 0.415 55 H N 0.173 119.364 119.070 0.202 0.000 3.043 55 H HA 0.249 4.804 4.556 -0.002 0.000 0.244 55 H C -0.945 174.462 175.328 0.132 0.000 1.199 55 H CA -0.623 55.523 56.048 0.163 0.000 0.956 55 H CB 0.101 29.909 29.762 0.076 0.000 2.305 55 H HN 0.379 nan 8.280 nan 0.000 0.665 56 D N 1.286 121.762 120.400 0.126 0.000 2.332 56 D HA 0.151 4.790 4.640 -0.002 0.000 0.252 56 D C 0.154 176.519 176.300 0.108 0.000 1.050 56 D CA -0.017 53.984 54.000 0.001 0.000 0.970 56 D CB 1.051 41.855 40.800 0.006 0.000 1.141 56 D HN 0.164 nan 8.370 nan 0.000 0.485 57 D N 0.306 120.729 120.400 0.039 0.000 2.772 57 D HA -0.169 4.470 4.640 -0.002 0.000 0.233 57 D C 0.904 177.268 176.300 0.108 0.000 1.143 57 D CA 1.231 55.277 54.000 0.078 0.000 0.700 57 D CB -1.088 39.782 40.800 0.116 0.000 1.076 57 D HN 0.847 nan 8.370 nan 0.000 0.430 58 G N -1.216 107.582 108.800 -0.003 0.000 2.157 58 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.248 58 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.248 58 G C -0.106 174.637 174.900 -0.261 0.000 0.979 58 G CA 0.479 45.514 45.100 -0.108 0.000 0.650 58 G HN 0.447 nan 8.290 nan 0.000 0.529 59 Y N -1.440 118.650 120.300 -0.350 0.000 2.576 59 Y HA 0.657 5.206 4.550 -0.001 0.000 0.346 59 Y C 0.083 175.696 175.900 -0.478 0.000 1.018 59 Y CA -1.137 56.662 58.100 -0.502 0.000 1.050 59 Y CB 2.421 40.345 38.460 -0.894 0.000 1.280 59 Y HN 0.117 nan 8.280 nan 0.000 0.474 60 V N 1.589 121.475 119.914 -0.047 0.000 2.444 60 V HA 0.365 4.484 4.120 -0.002 0.000 0.294 60 V C -0.218 175.977 176.094 0.169 0.000 1.022 60 V CA -0.789 61.563 62.300 0.086 0.000 0.850 60 V CB 1.626 33.495 31.823 0.076 0.000 0.992 60 V HN 0.798 nan 8.190 nan 0.000 0.426 61 S N 3.553 119.417 115.700 0.274 0.000 2.584 61 S HA 0.695 5.164 4.470 -0.002 0.000 0.273 61 S C 0.155 174.855 174.600 0.166 0.000 1.311 61 S CA -0.008 58.351 58.200 0.265 0.000 1.034 61 S CB 0.852 64.199 63.200 0.245 0.000 0.939 61 S HN 1.066 nan 8.310 nan 0.000 0.513 62 T N 0.785 115.429 114.554 0.149 0.000 2.865 62 T HA 0.708 5.057 4.350 -0.002 0.000 0.294 62 T C -0.637 174.146 174.700 0.139 0.000 1.119 62 T CA -0.786 61.396 62.100 0.137 0.000 1.007 62 T CB 1.412 70.347 68.868 0.111 0.000 1.225 62 T HN 0.417 nan 8.240 nan 0.000 0.515 63 S N 0.207 116.010 115.700 0.172 0.000 2.638 63 S HA 0.490 4.959 4.470 -0.002 0.000 0.298 63 S C 1.395 176.131 174.600 0.227 0.000 1.111 63 S CA -0.939 57.365 58.200 0.173 0.000 1.027 63 S CB 0.979 64.279 63.200 0.166 0.000 1.064 63 S HN 0.856 nan 8.310 nan 0.000 0.525 64 I N -0.408 120.269 120.570 0.177 0.000 3.684 64 I HA 0.248 4.417 4.170 -0.002 0.000 0.304 64 I C 0.431 176.684 176.117 0.227 0.000 1.278 64 I CA -0.102 61.311 61.300 0.188 0.000 1.272 64 I CB -0.145 37.922 38.000 0.112 0.000 1.029 64 I HN 0.403 nan 8.210 nan 0.000 0.458 65 S N -0.180 115.610 115.700 0.151 0.000 2.579 65 S HA 0.380 4.849 4.470 -0.002 0.000 0.272 65 S C 0.077 174.364 174.600 -0.522 0.000 1.141 65 S CA -0.842 57.274 58.200 -0.141 0.000 0.843 65 S CB 2.109 65.252 63.200 -0.095 0.000 1.122 65 S HN 0.101 nan 8.310 nan 0.000 0.468 66 L N 1.938 122.490 121.223 -1.118 0.000 2.046 66 L HA 0.102 4.441 4.340 -0.002 0.000 0.208 66 L C 2.702 179.411 176.870 -0.268 0.000 1.077 66 L CA 2.155 56.497 54.840 -0.829 0.000 0.747 66 L CB -0.923 40.715 42.059 -0.702 0.000 0.896 66 L HN 0.967 nan 8.230 nan 0.000 0.432 67 R N -1.048 119.330 120.500 -0.203 0.000 2.083 67 R HA -0.173 4.166 4.340 -0.002 0.000 0.237 67 R C 2.233 178.515 176.300 -0.029 0.000 1.137 67 R CA 1.941 57.997 56.100 -0.073 0.000 0.951 67 R CB -0.363 29.893 30.300 -0.074 0.000 0.851 67 R HN 0.438 nan 8.270 nan 0.000 0.434 68 S N 0.298 115.977 115.700 -0.035 0.000 2.356 68 S HA -0.135 4.334 4.470 -0.002 0.000 0.223 68 S C 1.986 176.615 174.600 0.048 0.000 1.032 68 S CA 1.232 59.437 58.200 0.007 0.000 1.005 68 S CB -0.268 62.946 63.200 0.023 0.000 0.867 68 S HN 0.597 nan 8.310 nan 0.000 0.449 69 A N 0.734 123.600 122.820 0.077 0.000 1.933 69 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 69 A C 1.888 179.582 177.584 0.182 0.000 1.175 69 A CA 1.788 53.911 52.037 0.144 0.000 0.628 69 A CB -0.955 18.179 19.000 0.224 0.000 0.814 69 A HN 0.750 nan 8.150 nan 0.000 0.444 70 H N -1.019 118.072 119.070 0.034 0.000 2.357 70 H HA 0.013 4.568 4.556 -0.001 0.000 0.301 70 H C 2.031 177.391 175.328 0.052 0.000 1.082 70 H CA 1.166 57.246 56.048 0.053 0.000 1.342 70 H CB -0.044 29.707 29.762 -0.018 0.000 1.389 70 H HN 0.398 nan 8.280 nan 0.000 0.511 71 L N 0.160 121.396 121.223 0.021 0.000 2.046 71 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 71 L C 2.590 179.458 176.870 -0.003 0.000 1.077 71 L CA 0.882 55.685 54.840 -0.060 0.000 0.747 71 L CB -0.116 41.909 42.059 -0.056 0.000 0.896 71 L HN 0.189 nan 8.230 nan 0.000 0.432 72 V N -0.409 119.522 119.914 0.028 0.000 2.295 72 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 72 V C 2.582 178.676 176.094 0.001 0.000 1.049 72 V CA 1.963 64.270 62.300 0.012 0.000 1.024 72 V CB -1.361 30.476 31.823 0.023 0.000 0.648 72 V HN 0.603 nan 8.190 nan 0.000 0.447 73 G N -1.157 107.669 108.800 0.042 0.000 2.476 73 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.218 73 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.218 73 G C 1.511 176.384 174.900 -0.046 0.000 1.164 73 G CA 1.065 46.136 45.100 -0.048 0.000 0.768 73 G HN 0.545 nan 8.290 nan 0.000 0.560 74 Q N -0.281 119.588 119.800 0.115 0.000 2.170 74 Q HA -0.098 4.241 4.340 -0.002 0.000 0.203 74 Q C 2.960 178.973 176.000 0.022 0.000 0.976 74 Q CA 1.796 57.661 55.803 0.104 0.000 0.858 74 Q CB -0.178 28.588 28.738 0.047 0.000 0.907 74 Q HN 0.701 nan 8.270 nan 0.000 0.433 75 T N -1.817 112.732 114.554 -0.009 0.000 2.937 75 T HA 0.009 4.358 4.350 -0.002 0.000 0.260 75 T C 1.668 176.349 174.700 -0.033 0.000 1.051 75 T CA 0.508 62.596 62.100 -0.020 0.000 1.141 75 T CB 0.131 68.984 68.868 -0.025 0.000 0.879 75 T HN 0.036 nan 8.240 nan 0.000 0.459 76 I N 0.476 121.011 120.570 -0.059 0.000 2.927 76 I HA 0.347 4.515 4.170 -0.002 0.000 0.268 76 I C 1.713 177.783 176.117 -0.079 0.000 1.153 76 I CA 0.540 61.800 61.300 -0.068 0.000 1.459 76 I CB -0.539 37.412 38.000 -0.081 0.000 1.149 76 I HN 0.283 nan 8.210 nan 0.000 0.443 77 L N 1.090 122.213 121.223 -0.166 0.000 2.965 77 L HA 0.191 4.530 4.340 -0.002 0.000 0.254 77 L C 0.855 177.697 176.870 -0.047 0.000 1.220 77 L CA -0.200 54.525 54.840 -0.191 0.000 1.023 77 L CB -0.042 41.590 42.059 -0.710 0.000 1.355 77 L HN 0.096 nan 8.230 nan 0.000 0.545 78 S N -0.387 115.317 115.700 0.007 0.000 2.562 78 S HA 0.477 4.946 4.470 -0.002 0.000 0.281 78 S C 1.206 175.824 174.600 0.030 0.000 1.333 78 S CA 0.424 58.664 58.200 0.066 0.000 1.052 78 S CB 1.479 64.709 63.200 0.050 0.000 0.884 78 S HN 0.536 nan 8.310 nan 0.000 0.506 79 G N 1.501 110.307 108.800 0.010 0.000 2.259 79 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.217 79 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.217 79 G C -0.030 174.754 174.900 -0.193 0.000 1.001 79 G CA -0.132 44.916 45.100 -0.087 0.000 0.627 79 G HN 0.889 nan 8.290 nan 0.000 0.501 80 H N 1.761 120.822 119.070 -0.015 0.000 2.640 80 H HA 0.442 4.997 4.556 -0.002 0.000 0.297 80 H C 1.703 176.974 175.328 -0.095 0.000 1.073 80 H CA 0.456 56.497 56.048 -0.012 0.000 1.305 80 H CB 1.573 31.376 29.762 0.069 0.000 1.404 80 H HN 0.369 nan 8.280 nan 0.000 0.459 81 S N 1.988 117.554 115.700 -0.224 0.000 2.447 81 S HA -0.045 4.424 4.470 -0.002 0.000 0.233 81 S C 0.797 175.023 174.600 -0.625 0.000 1.006 81 S CA 0.408 58.158 58.200 -0.750 0.000 0.957 81 S CB 0.144 62.710 63.200 -1.057 0.000 0.773 81 S HN 0.431 nan 8.310 nan 0.000 0.507 82 T N 1.905 116.320 114.554 -0.231 0.000 2.879 82 T HA 0.630 4.979 4.350 -0.002 0.000 0.290 82 T C -1.109 173.537 174.700 -0.090 0.000 0.993 82 T CA -0.736 61.242 62.100 -0.203 0.000 0.975 82 T CB 1.349 70.157 68.868 -0.101 0.000 0.981 82 T HN 0.505 nan 8.240 nan 0.000 0.439 83 Y N 0.828 120.938 120.300 -0.318 0.000 2.818 83 Y HA 0.852 5.401 4.550 -0.002 0.000 0.322 83 Y C -1.970 173.578 175.900 -0.586 0.000 1.323 83 Y CA -1.743 56.173 58.100 -0.306 0.000 1.090 83 Y CB 1.052 39.427 38.460 -0.141 0.000 1.328 83 Y HN 0.502 nan 8.280 nan 0.000 0.482 84 Y N 0.490 120.884 120.300 0.158 0.000 2.545 84 Y HA 0.670 5.219 4.550 -0.002 0.000 0.348 84 Y C -0.744 175.195 175.900 0.064 0.000 1.002 84 Y CA -1.345 56.727 58.100 -0.047 0.000 1.039 84 Y CB 2.325 40.570 38.460 -0.358 0.000 1.271 84 Y HN 0.458 nan 8.280 nan 0.000 0.467 85 I N 3.142 123.822 120.570 0.183 0.000 2.354 85 I HA 0.243 4.411 4.170 -0.002 0.000 0.286 85 I C -1.198 175.056 176.117 0.230 0.000 1.007 85 I CA -0.757 60.704 61.300 0.269 0.000 1.167 85 I CB 0.609 38.782 38.000 0.288 0.000 1.320 85 I HN 0.504 nan 8.210 nan 0.000 0.458 86 Y N 5.256 125.765 120.300 0.349 0.000 2.319 86 Y HA 0.265 4.814 4.550 -0.002 0.000 0.328 86 Y C 0.402 176.421 175.900 0.198 0.000 1.133 86 Y CA -0.414 57.861 58.100 0.290 0.000 1.265 86 Y CB 0.987 39.563 38.460 0.194 0.000 1.218 86 Y HN 0.203 nan 8.280 nan 0.000 0.508 87 V N 6.003 126.067 119.914 0.250 0.000 2.370 87 V HA 0.371 4.490 4.120 -0.002 0.000 0.279 87 V C -0.116 175.942 176.094 -0.060 0.000 1.029 87 V CA -0.707 61.585 62.300 -0.013 0.000 0.870 87 V CB 0.775 32.627 31.823 0.048 0.000 0.984 87 V HN 0.551 nan 8.190 nan 0.000 0.451 88 I N 3.651 124.093 120.570 -0.213 0.000 2.498 88 I HA 0.688 4.857 4.170 -0.002 0.000 0.290 88 I C 0.464 176.463 176.117 -0.196 0.000 1.032 88 I CA -0.525 60.685 61.300 -0.151 0.000 1.073 88 I CB 1.994 39.938 38.000 -0.094 0.000 1.251 88 I HN 0.674 nan 8.210 nan 0.000 0.426 89 A N 3.417 126.145 122.820 -0.153 0.000 2.351 89 A HA 0.553 4.872 4.320 -0.002 0.000 0.257 89 A C 0.358 177.901 177.584 -0.069 0.000 1.087 89 A CA -0.291 51.695 52.037 -0.087 0.000 0.798 89 A CB 0.145 19.185 19.000 0.067 0.000 1.033 89 A HN 0.741 nan 8.150 nan 0.000 0.488 90 T N -0.613 113.931 114.554 -0.016 0.000 2.884 90 T HA 0.615 4.964 4.350 -0.002 0.000 0.298 90 T C -0.070 174.672 174.700 0.070 0.000 0.998 90 T CA 0.180 62.283 62.100 0.004 0.000 1.124 90 T CB 0.972 69.837 68.868 -0.004 0.000 0.931 90 T HN 1.854 nan 8.240 nan 0.000 0.531 91 A N 3.769 126.623 122.820 0.058 0.000 2.610 91 A HA 0.739 5.058 4.320 -0.002 0.000 0.291 91 A C -2.711 174.887 177.584 0.024 0.000 1.086 91 A CA -1.759 50.352 52.037 0.125 0.000 0.677 91 A CB 1.043 20.254 19.000 0.350 0.000 1.278 91 A HN 0.492 nan 8.150 nan 0.000 0.414 92 P HA -0.012 nan 4.420 nan 0.000 0.251 92 P C 0.461 177.684 177.300 -0.128 0.000 1.251 92 P CA 0.880 63.971 63.100 -0.015 0.000 0.763 92 P CB -0.157 31.603 31.700 0.101 0.000 1.067 93 N N -1.873 116.629 118.700 -0.331 0.000 2.336 93 N HA 0.007 4.746 4.740 -0.002 0.000 0.189 93 N C 0.324 175.663 175.510 -0.284 0.000 1.113 93 N CA 0.448 53.249 53.050 -0.414 0.000 0.858 93 N CB -0.361 37.631 38.487 -0.824 0.000 0.970 93 N HN 0.061 nan 8.380 nan 0.000 0.471 94 M N 0.889 120.289 119.600 -0.332 0.000 2.238 94 M HA 0.346 4.825 4.480 -0.002 0.000 0.350 94 M C -1.166 174.879 176.300 -0.424 0.000 1.138 94 M CA -0.442 54.733 55.300 -0.207 0.000 1.040 94 M CB 0.657 33.198 32.600 -0.098 0.000 1.639 94 M HN -0.133 nan 8.290 nan 0.000 0.451 95 F N 1.925 121.896 119.950 0.034 0.000 2.507 95 F HA 0.317 4.843 4.527 -0.002 0.000 0.325 95 F C 0.807 176.620 175.800 0.022 0.000 1.116 95 F CA -0.984 57.023 58.000 0.012 0.000 0.930 95 F CB 1.051 40.051 39.000 -0.001 0.000 1.146 95 F HN 0.490 nan 8.300 nan 0.000 0.447 96 N N 2.722 121.527 118.700 0.175 0.000 2.416 96 N HA 0.028 4.767 4.740 -0.002 0.000 0.265 96 N C 0.836 176.433 175.510 0.145 0.000 1.195 96 N CA 0.282 53.410 53.050 0.131 0.000 0.943 96 N CB 1.186 39.728 38.487 0.091 0.000 1.115 96 N HN 0.490 nan 8.380 nan 0.000 0.481 97 V N 4.584 124.570 119.914 0.120 0.000 2.295 97 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 97 V C 1.971 178.134 176.094 0.114 0.000 1.049 97 V CA 1.693 64.047 62.300 0.090 0.000 1.024 97 V CB -0.630 31.226 31.823 0.054 0.000 0.648 97 V HN 0.724 nan 8.190 nan 0.000 0.447 98 N N 0.159 118.926 118.700 0.112 0.000 2.094 98 N HA -0.219 4.520 4.740 -0.002 0.000 0.191 98 N C 1.443 177.049 175.510 0.161 0.000 1.023 98 N CA 1.555 54.679 53.050 0.123 0.000 0.857 98 N CB -0.180 38.363 38.487 0.093 0.000 1.013 98 N HN 0.503 nan 8.380 nan 0.000 0.426 99 D N 0.210 120.704 120.400 0.156 0.000 2.149 99 D HA -0.054 4.585 4.640 -0.002 0.000 0.201 99 D C 2.025 178.502 176.300 0.295 0.000 0.972 99 D CA 0.653 54.763 54.000 0.183 0.000 0.835 99 D CB -0.166 40.712 40.800 0.130 0.000 0.966 99 D HN 0.065 nan 8.370 nan 0.000 0.476 100 V N 0.539 120.616 119.914 0.272 0.000 2.535 100 V HA -0.042 4.076 4.120 -0.002 0.000 0.246 100 V C 2.190 178.620 176.094 0.560 0.000 1.045 100 V CA 0.842 63.356 62.300 0.356 0.000 1.058 100 V CB -0.067 31.836 31.823 0.132 0.000 0.689 100 V HN 0.167 nan 8.190 nan 0.000 0.461 101 L N -0.354 121.113 121.223 0.407 0.000 2.607 101 L HA 0.385 4.724 4.340 -0.002 0.000 0.228 101 L C 1.710 178.963 176.870 0.638 0.000 1.123 101 L CA 0.562 55.691 54.840 0.482 0.000 0.890 101 L CB -0.776 41.432 42.059 0.249 0.000 1.103 101 L HN 0.488 nan 8.230 nan 0.000 0.468 102 G N 1.371 110.502 108.800 0.553 0.000 2.652 102 G HA2 -0.466 3.493 3.960 -0.002 0.000 0.318 102 G HA3 -0.466 3.493 3.960 -0.002 0.000 0.318 102 G C 0.949 175.967 174.900 0.197 0.000 1.295 102 G CA 0.573 45.922 45.100 0.415 0.000 0.999 102 G HN 0.379 nan 8.290 nan 0.000 0.548 103 A N -1.445 121.383 122.820 0.013 0.000 2.206 103 A HA 0.395 4.714 4.320 -0.002 0.000 0.211 103 A C 1.799 179.153 177.584 -0.383 0.000 1.158 103 A CA 1.917 53.812 52.037 -0.237 0.000 0.761 103 A CB -0.261 18.520 19.000 -0.365 0.000 0.801 103 A HN 0.722 nan 8.150 nan 0.000 0.473 104 Y N -0.202 120.157 120.300 0.098 0.000 2.466 104 Y HA 0.212 4.761 4.550 -0.002 0.000 0.272 104 Y C 1.455 177.454 175.900 0.165 0.000 1.169 104 Y CA -0.134 58.026 58.100 0.101 0.000 1.285 104 Y CB -0.263 38.196 38.460 -0.001 0.000 1.078 104 Y HN 0.204 nan 8.280 nan 0.000 0.523 105 S N 3.173 118.995 115.700 0.204 0.000 2.515 105 S HA 0.025 4.494 4.470 -0.002 0.000 0.285 105 S C -1.106 173.523 174.600 0.048 0.000 1.265 105 S CA -1.187 57.099 58.200 0.142 0.000 1.079 105 S CB 0.649 63.917 63.200 0.114 0.000 0.877 105 S HN 0.156 nan 8.310 nan 0.000 0.493 106 P HA -0.035 nan 4.420 nan 0.000 0.220 106 P C -0.221 176.758 177.300 -0.534 0.000 1.152 106 P CA 1.138 64.099 63.100 -0.232 0.000 0.812 106 P CB 0.036 31.598 31.700 -0.231 0.000 0.792 107 H N -0.695 118.369 119.070 -0.010 0.000 2.379 107 H HA 0.218 4.773 4.556 -0.002 0.000 0.229 107 H C -1.782 173.547 175.328 0.002 0.000 1.423 107 H CA -1.387 54.654 56.048 -0.011 0.000 1.375 107 H CB 1.061 30.806 29.762 -0.029 0.000 1.592 107 H HN 0.165 nan 8.280 nan 0.000 0.507 108 P HA -0.095 nan 4.420 nan 0.000 0.223 108 P C 0.802 178.136 177.300 0.058 0.000 1.151 108 P CA 0.807 63.940 63.100 0.056 0.000 0.787 108 P CB 0.612 32.331 31.700 0.031 0.000 0.788 109 D N -0.046 120.389 120.400 0.060 0.000 2.312 109 D HA -0.093 4.545 4.640 -0.002 0.000 0.211 109 D C 1.740 178.070 176.300 0.050 0.000 0.964 109 D CA 0.772 54.801 54.000 0.048 0.000 0.877 109 D CB -0.168 40.658 40.800 0.043 0.000 0.924 109 D HN 0.191 nan 8.370 nan 0.000 0.515 110 E N 0.553 120.791 120.200 0.065 0.000 2.358 110 E HA -0.058 4.291 4.350 -0.002 0.000 0.195 110 E C 0.325 176.958 176.600 0.055 0.000 1.010 110 E CA 0.118 56.549 56.400 0.051 0.000 0.856 110 E CB -0.134 29.593 29.700 0.045 0.000 0.795 110 E HN 0.416 nan 8.360 nan 0.000 0.504 111 Q N 0.935 120.771 119.800 0.061 0.000 2.443 111 Q HA -0.211 4.128 4.340 -0.002 0.000 0.337 111 Q C -0.726 175.317 176.000 0.073 0.000 1.401 111 Q CA 0.566 56.407 55.803 0.064 0.000 0.943 111 Q CB -1.791 26.981 28.738 0.058 0.000 1.177 111 Q HN 0.351 nan 8.270 nan 0.000 0.394 112 E N 0.048 120.292 120.200 0.073 0.000 2.343 112 E HA 0.406 4.755 4.350 -0.002 0.000 0.269 112 E C -0.386 176.273 176.600 0.099 0.000 1.047 112 E CA -0.385 56.065 56.400 0.083 0.000 0.874 112 E CB 1.298 31.037 29.700 0.065 0.000 1.033 112 E HN 0.074 nan 8.360 nan 0.000 0.409 113 V N 2.404 122.387 119.914 0.115 0.000 2.483 113 V HA 0.282 4.401 4.120 -0.002 0.000 0.297 113 V C -0.527 175.661 176.094 0.157 0.000 1.027 113 V CA -0.572 61.802 62.300 0.124 0.000 0.855 113 V CB 1.852 33.731 31.823 0.093 0.000 0.995 113 V HN 0.562 nan 8.190 nan 0.000 0.424 114 S N 3.072 118.898 115.700 0.211 0.000 2.500 114 S HA 0.807 5.276 4.470 -0.002 0.000 0.301 114 S C -0.055 174.745 174.600 0.334 0.000 1.092 114 S CA -0.467 57.900 58.200 0.278 0.000 1.030 114 S CB 1.843 65.236 63.200 0.321 0.000 1.031 114 S HN 1.013 nan 8.310 nan 0.000 0.483 115 A N 2.916 125.879 122.820 0.238 0.000 2.260 115 A HA 0.587 4.906 4.320 -0.002 0.000 0.308 115 A C -0.415 177.195 177.584 0.044 0.000 1.254 115 A CA -0.574 51.545 52.037 0.136 0.000 0.874 115 A CB 0.176 19.201 19.000 0.041 0.000 1.153 115 A HN 0.667 nan 8.150 nan 0.000 0.527 116 L N 3.672 124.859 121.223 -0.060 0.000 2.369 116 L HA 0.541 4.880 4.340 -0.002 0.000 0.279 116 L C 1.064 177.777 176.870 -0.261 0.000 1.108 116 L CA 1.458 55.963 54.840 -0.559 0.000 0.852 116 L CB -0.341 41.423 42.059 -0.491 0.000 1.169 116 L HN 1.547 nan 8.230 nan 0.000 0.452 117 G N 2.854 111.473 108.800 -0.303 0.000 2.176 117 G HA2 0.051 4.010 3.960 -0.002 0.000 0.253 117 G HA3 0.051 4.010 3.960 -0.002 0.000 0.253 117 G C 1.090 176.019 174.900 0.049 0.000 0.979 117 G CA 0.314 45.347 45.100 -0.112 0.000 0.641 117 G HN 2.117 nan 8.290 nan 0.000 0.530 118 G N -1.059 107.756 108.800 0.024 0.000 2.660 118 G HA2 0.112 4.071 3.960 -0.002 0.000 0.215 118 G HA3 0.112 4.071 3.960 -0.002 0.000 0.215 118 G C -0.353 174.593 174.900 0.075 0.000 1.345 118 G CA -0.150 44.991 45.100 0.067 0.000 0.877 118 G HN 1.320 nan 8.290 nan 0.000 0.549 119 I N 2.755 123.313 120.570 -0.021 0.000 2.382 119 I HA 0.369 4.538 4.170 -0.002 0.000 0.285 119 I C -1.883 174.069 176.117 -0.274 0.000 1.007 119 I CA -2.052 59.176 61.300 -0.120 0.000 1.142 119 I CB 2.297 40.240 38.000 -0.096 0.000 1.289 119 I HN 0.331 nan 8.210 nan 0.000 0.453 120 P HA -0.084 nan 4.420 nan 0.000 0.269 120 P C 0.421 177.593 177.300 -0.213 0.000 1.209 120 P CA 0.002 62.694 63.100 -0.680 0.000 0.776 120 P CB 0.823 31.999 31.700 -0.873 0.000 0.876 121 Y N 3.205 123.365 120.300 -0.235 0.000 2.139 121 Y HA -0.319 4.230 4.550 -0.002 0.000 0.282 121 Y C 2.496 178.413 175.900 0.029 0.000 1.179 121 Y CA 2.929 60.990 58.100 -0.065 0.000 1.161 121 Y CB -0.962 37.495 38.460 -0.006 0.000 0.970 121 Y HN 0.429 nan 8.280 nan 0.000 0.511 122 S N -0.890 114.851 115.700 0.068 0.000 2.447 122 S HA -0.242 4.227 4.470 -0.002 0.000 0.233 122 S C 1.878 176.497 174.600 0.032 0.000 1.006 122 S CA 1.251 59.511 58.200 0.101 0.000 0.957 122 S CB -0.513 62.816 63.200 0.216 0.000 0.773 122 S HN 0.726 nan 8.310 nan 0.000 0.507 123 Q N 0.222 119.891 119.800 -0.218 0.000 2.451 123 Q HA 0.293 4.632 4.340 -0.002 0.000 0.206 123 Q C -0.233 175.639 176.000 -0.213 0.000 0.947 123 Q CA 0.063 55.492 55.803 -0.623 0.000 0.937 123 Q CB 0.037 28.468 28.738 -0.512 0.000 1.025 123 Q HN 0.621 nan 8.270 nan 0.000 0.511 124 I N 1.553 122.073 120.570 -0.083 0.000 2.301 124 I HA -0.022 4.147 4.170 -0.002 0.000 0.292 124 I C 0.312 176.391 176.117 -0.064 0.000 1.046 124 I CA -0.329 60.958 61.300 -0.021 0.000 1.282 124 I CB 0.629 38.662 38.000 0.054 0.000 1.409 124 I HN 0.189 nan 8.210 nan 0.000 0.484 125 Y N 7.057 127.118 120.300 -0.397 0.000 2.263 125 Y HA 0.138 4.687 4.550 -0.002 0.000 0.292 125 Y C 1.150 176.721 175.900 -0.548 0.000 1.130 125 Y CA 1.184 58.803 58.100 -0.802 0.000 1.179 125 Y CB 0.286 38.253 38.460 -0.822 0.000 0.998 125 Y HN 0.589 nan 8.280 nan 0.000 0.532 126 G N -2.290 106.294 108.800 -0.362 0.000 2.321 126 G HA2 0.359 4.318 3.960 -0.002 0.000 0.296 126 G HA3 0.359 4.318 3.960 -0.002 0.000 0.296 126 G C -2.266 172.504 174.900 -0.217 0.000 1.287 126 G CA -0.445 44.234 45.100 -0.703 0.000 0.846 126 G HN 0.356 nan 8.290 nan 0.000 0.508 127 W N -1.727 119.447 121.300 -0.209 0.000 3.363 127 W HA 0.781 5.440 4.660 -0.002 0.000 0.306 127 W C -2.038 174.357 176.519 -0.207 0.000 1.253 127 W CA -1.767 55.440 57.345 -0.230 0.000 1.195 127 W CB 0.605 29.830 29.460 -0.392 0.000 1.366 127 W HN 0.559 nan 8.180 nan 0.000 0.551 128 Y N 1.947 122.384 120.300 0.228 0.000 2.420 128 Y HA 0.573 5.123 4.550 -0.001 0.000 0.334 128 Y C 0.760 176.772 175.900 0.187 0.000 1.094 128 Y CA -1.184 57.011 58.100 0.157 0.000 1.126 128 Y CB 1.372 39.843 38.460 0.019 0.000 1.217 128 Y HN 0.353 nan 8.280 nan 0.000 0.462 129 R N 1.690 122.367 120.500 0.294 0.000 2.428 129 R HA 0.610 4.949 4.340 -0.002 0.000 0.294 129 R C -1.797 174.385 176.300 -0.196 0.000 1.000 129 R CA -0.497 55.567 56.100 -0.060 0.000 0.960 129 R CB 1.165 31.483 30.300 0.029 0.000 1.076 129 R HN 0.584 nan 8.270 nan 0.000 0.475 130 V N 4.549 124.179 119.914 -0.473 0.000 2.409 130 V HA 0.245 4.364 4.120 -0.002 0.000 0.291 130 V C -0.758 175.070 176.094 -0.443 0.000 1.020 130 V CA -0.788 61.194 62.300 -0.532 0.000 0.848 130 V CB 1.170 32.403 31.823 -0.984 0.000 0.990 130 V HN 0.728 nan 8.190 nan 0.000 0.430 131 H N 4.309 123.205 119.070 -0.291 0.000 2.646 131 H HA 0.517 5.072 4.556 -0.002 0.000 0.328 131 H C -0.298 175.037 175.328 0.011 0.000 0.998 131 H CA -1.021 54.924 56.048 -0.172 0.000 1.225 131 H CB 0.605 30.349 29.762 -0.030 0.000 1.457 131 H HN 0.538 nan 8.280 nan 0.000 0.505 132 F N 3.543 123.277 119.950 -0.360 0.000 3.004 132 F HA -0.243 4.283 4.527 -0.002 0.000 0.264 132 F C 1.630 177.387 175.800 -0.071 0.000 0.979 132 F CA 1.596 59.473 58.000 -0.204 0.000 0.896 132 F CB -1.404 37.462 39.000 -0.223 0.000 0.813 132 F HN 0.980 nan 8.300 nan 0.000 0.804 133 G N -1.877 106.938 108.800 0.025 0.000 2.234 133 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.260 133 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.260 133 G C 0.010 174.978 174.900 0.114 0.000 0.987 133 G CA -0.058 45.105 45.100 0.104 0.000 0.625 133 G HN 0.755 nan 8.290 nan 0.000 0.532 134 V N 1.725 121.673 119.914 0.056 0.000 2.383 134 V HA 0.626 4.745 4.120 -0.002 0.000 0.275 134 V C 0.913 176.974 176.094 -0.055 0.000 1.036 134 V CA -0.450 61.881 62.300 0.051 0.000 0.889 134 V CB 1.531 33.399 31.823 0.075 0.000 0.985 134 V HN 0.550 nan 8.190 nan 0.000 0.459 135 L N 4.702 125.843 121.223 -0.136 0.000 2.418 135 L HA 0.307 4.646 4.340 -0.002 0.000 0.274 135 L C 0.434 177.224 176.870 -0.133 0.000 1.135 135 L CA -0.303 54.372 54.840 -0.274 0.000 0.870 135 L CB 0.772 42.518 42.059 -0.521 0.000 1.154 135 L HN 0.972 nan 8.230 nan 0.000 0.462 136 D N 3.457 123.816 120.400 -0.068 0.000 2.343 136 D HA 0.254 4.893 4.640 -0.002 0.000 0.255 136 D C 1.148 177.477 176.300 0.049 0.000 1.187 136 D CA 0.652 54.654 54.000 0.004 0.000 0.875 136 D CB 1.937 42.761 40.800 0.040 0.000 1.136 136 D HN 0.807 nan 8.370 nan 0.000 0.469 137 E N 2.485 122.699 120.200 0.023 0.000 2.268 137 E HA -0.048 4.301 4.350 -0.002 0.000 0.195 137 E C 1.203 177.883 176.600 0.133 0.000 0.995 137 E CA 1.520 57.950 56.400 0.051 0.000 0.836 137 E CB -1.085 28.621 29.700 0.009 0.000 0.763 137 E HN 0.767 nan 8.360 nan 0.000 0.491 138 Q N 0.128 119.946 119.800 0.030 0.000 2.281 138 Q HA 0.606 4.945 4.340 -0.002 0.000 0.267 138 Q C 0.142 175.967 176.000 -0.292 0.000 1.053 138 Q CA -0.168 55.559 55.803 -0.128 0.000 0.905 138 Q CB 0.010 28.615 28.738 -0.222 0.000 1.195 138 Q HN 0.684 nan 8.270 nan 0.000 0.398 139 L N 3.239 124.249 121.223 -0.355 0.000 2.315 139 L HA 0.359 4.698 4.340 -0.002 0.000 0.283 139 L C -0.555 175.912 176.870 -0.672 0.000 1.089 139 L CA -0.374 54.060 54.840 -0.678 0.000 0.833 139 L CB 0.473 42.198 42.059 -0.557 0.000 1.170 139 L HN 0.800 nan 8.230 nan 0.000 0.442 140 H N 4.845 123.563 119.070 -0.585 0.000 2.668 140 H HA 0.430 4.985 4.556 -0.002 0.000 0.303 140 H C -0.266 174.454 175.328 -1.013 0.000 1.074 140 H CA -0.438 55.210 56.048 -0.665 0.000 1.406 140 H CB 0.573 29.971 29.762 -0.607 0.000 1.442 140 H HN 0.405 nan 8.280 nan 0.000 0.482 141 R N 2.328 122.435 120.500 -0.654 0.000 2.410 141 R HA 0.123 4.462 4.340 -0.002 0.000 0.288 141 R C 0.011 175.882 176.300 -0.716 0.000 1.051 141 R CA -0.700 54.946 56.100 -0.757 0.000 1.021 141 R CB 0.753 30.732 30.300 -0.534 0.000 1.032 141 R HN 0.616 nan 8.270 nan 0.000 0.481 142 N N 1.826 120.084 118.700 -0.737 0.000 2.444 142 N HA 0.056 4.795 4.740 -0.002 0.000 0.271 142 N C 0.817 176.227 175.510 -0.167 0.000 1.069 142 N CA -0.061 52.741 53.050 -0.415 0.000 0.965 142 N CB 0.764 39.054 38.487 -0.329 0.000 1.092 142 N HN 0.332 nan 8.380 nan 0.000 0.476 143 R N 2.289 122.775 120.500 -0.024 0.000 2.148 143 R HA -0.028 4.311 4.340 -0.002 0.000 0.227 143 R C 1.317 177.676 176.300 0.098 0.000 1.103 143 R CA 1.136 57.266 56.100 0.051 0.000 0.983 143 R CB -0.199 30.162 30.300 0.102 0.000 0.874 143 R HN 0.686 nan 8.270 nan 0.000 0.451 144 G N -0.272 108.566 108.800 0.063 0.000 2.744 144 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.211 144 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.211 144 G C 0.305 175.248 174.900 0.072 0.000 1.143 144 G CA -0.189 44.971 45.100 0.099 0.000 0.788 144 G HN 0.228 nan 8.290 nan 0.000 0.534 145 Y N 1.685 121.937 120.300 -0.080 0.000 2.397 145 Y HA 0.494 5.043 4.550 -0.002 0.000 0.335 145 Y C 0.041 176.009 175.900 0.114 0.000 1.213 145 Y CA -0.860 57.244 58.100 0.007 0.000 1.391 145 Y CB 0.718 39.151 38.460 -0.046 0.000 1.293 145 Y HN -0.131 nan 8.280 nan 0.000 0.557 146 R N 5.107 125.272 120.500 -0.558 0.000 2.412 146 R HA 0.101 4.440 4.340 -0.002 0.000 0.304 146 R C -0.211 175.730 176.300 -0.598 0.000 1.066 146 R CA -0.471 55.399 56.100 -0.384 0.000 0.923 146 R CB 1.011 31.221 30.300 -0.150 0.000 1.156 146 R HN 0.875 nan 8.270 nan 0.000 0.513 147 D N 1.895 122.016 120.400 -0.464 0.000 2.117 147 D HA -0.054 4.585 4.640 -0.002 0.000 0.198 147 D C 1.461 177.748 176.300 -0.022 0.000 0.982 147 D CA 1.397 55.307 54.000 -0.149 0.000 0.828 147 D CB 0.561 41.469 40.800 0.181 0.000 0.967 147 D HN 0.311 nan 8.370 nan 0.000 0.464 148 R N -1.093 119.394 120.500 -0.021 0.000 2.092 148 R HA -0.143 4.196 4.340 -0.002 0.000 0.231 148 R C 2.134 178.425 176.300 -0.015 0.000 1.119 148 R CA 1.021 57.120 56.100 -0.002 0.000 0.970 148 R CB -0.438 29.863 30.300 0.002 0.000 0.864 148 R HN 0.329 nan 8.270 nan 0.000 0.440 149 Y N 0.146 120.327 120.300 -0.198 0.000 2.109 149 Y HA -0.258 4.291 4.550 -0.002 0.000 0.285 149 Y C 1.735 177.452 175.900 -0.304 0.000 1.131 149 Y CA 1.534 59.448 58.100 -0.310 0.000 1.121 149 Y CB -0.378 37.783 38.460 -0.498 0.000 0.987 149 Y HN -0.035 nan 8.280 nan 0.000 0.495 150 Y N -0.822 119.434 120.300 -0.074 0.000 2.457 150 Y HA -0.057 4.492 4.550 -0.002 0.000 0.292 150 Y C 2.614 178.474 175.900 -0.065 0.000 1.125 150 Y CA 1.324 59.366 58.100 -0.097 0.000 1.254 150 Y CB -0.483 38.013 38.460 0.060 0.000 1.012 150 Y HN 0.043 nan 8.280 nan 0.000 0.555 151 S N -0.331 115.418 115.700 0.082 0.000 2.522 151 S HA -0.108 4.361 4.470 -0.002 0.000 0.227 151 S C 1.504 176.095 174.600 -0.015 0.000 0.986 151 S CA 0.719 58.950 58.200 0.051 0.000 0.929 151 S CB -0.300 62.939 63.200 0.064 0.000 0.769 151 S HN 0.426 nan 8.310 nan 0.000 0.529 152 N N 0.667 119.320 118.700 -0.078 0.000 2.270 152 N HA 0.249 4.988 4.740 -0.002 0.000 0.198 152 N C -0.365 175.063 175.510 -0.136 0.000 1.117 152 N CA 0.115 53.103 53.050 -0.104 0.000 0.845 152 N CB 0.177 38.587 38.487 -0.129 0.000 0.980 152 N HN 0.273 nan 8.380 nan 0.000 0.486 153 L N -0.803 120.344 121.223 -0.126 0.000 2.323 153 L HA 0.539 4.878 4.340 -0.002 0.000 0.265 153 L C -0.442 176.407 176.870 -0.035 0.000 1.012 153 L CA -0.975 53.799 54.840 -0.110 0.000 0.820 153 L CB 1.969 43.928 42.059 -0.166 0.000 1.334 153 L HN -0.023 nan 8.230 nan 0.000 0.427 154 D N 0.161 120.543 120.400 -0.029 0.000 2.614 154 D HA 0.473 5.112 4.640 -0.002 0.000 0.264 154 D C -0.479 175.803 176.300 -0.031 0.000 1.092 154 D CA -0.471 53.517 54.000 -0.020 0.000 1.071 154 D CB 2.563 43.349 40.800 -0.023 0.000 1.443 154 D HN 0.417 nan 8.370 nan 0.000 0.528 155 I N -1.038 119.505 120.570 -0.045 0.000 3.060 155 I HA 0.392 4.561 4.170 -0.002 0.000 0.285 155 I C 0.492 176.527 176.117 -0.137 0.000 1.190 155 I CA -0.652 60.591 61.300 -0.094 0.000 1.363 155 I CB 0.380 38.332 38.000 -0.080 0.000 1.396 155 I HN 0.238 nan 8.210 nan 0.000 0.607 156 A N 4.953 127.603 122.820 -0.283 0.000 2.540 156 A HA 0.348 4.667 4.320 -0.002 0.000 0.239 156 A C -1.989 175.498 177.584 -0.162 0.000 1.061 156 A CA -0.939 50.919 52.037 -0.299 0.000 0.758 156 A CB -0.991 17.536 19.000 -0.788 0.000 0.991 156 A HN 0.724 nan 8.150 nan 0.000 0.502 157 P HA 0.161 nan 4.420 nan 0.000 0.272 157 P C 0.756 178.007 177.300 -0.082 0.000 1.223 157 P CA 0.467 63.535 63.100 -0.052 0.000 0.784 157 P CB 0.927 32.610 31.700 -0.027 0.000 0.923 158 A N 2.981 125.718 122.820 -0.138 0.000 1.978 158 A HA -0.146 4.173 4.320 -0.002 0.000 0.220 158 A C 2.208 179.264 177.584 -0.880 0.000 1.170 158 A CA 2.057 53.880 52.037 -0.356 0.000 0.636 158 A CB -1.502 17.323 19.000 -0.292 0.000 0.810 158 A HN 0.603 nan 8.150 nan 0.000 0.448 159 A N -0.392 122.062 122.820 -0.610 0.000 2.121 159 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 159 A C 1.532 178.958 177.584 -0.264 0.000 1.154 159 A CA 1.640 53.357 52.037 -0.534 0.000 0.679 159 A CB -0.384 18.588 19.000 -0.046 0.000 0.795 159 A HN 0.436 nan 8.150 nan 0.000 0.458 160 D N -0.698 119.660 120.400 -0.070 0.000 2.317 160 D HA 0.026 4.665 4.640 -0.002 0.000 0.211 160 D C 1.824 178.241 176.300 0.195 0.000 0.966 160 D CA 1.172 55.271 54.000 0.164 0.000 0.876 160 D CB -0.125 40.857 40.800 0.304 0.000 0.927 160 D HN 0.453 nan 8.370 nan 0.000 0.519 161 G N -0.802 108.011 108.800 0.022 0.000 2.719 161 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.211 161 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.211 161 G C 1.062 175.903 174.900 -0.099 0.000 1.140 161 G CA -0.129 44.852 45.100 -0.198 0.000 0.790 161 G HN 0.140 nan 8.290 nan 0.000 0.529 162 Y N 1.710 122.002 120.300 -0.013 0.000 2.165 162 Y HA -0.072 4.477 4.550 -0.002 0.000 0.286 162 Y C 2.886 178.986 175.900 0.334 0.000 1.155 162 Y CA 0.662 58.828 58.100 0.109 0.000 1.164 162 Y CB -0.970 37.346 38.460 -0.240 0.000 0.978 162 Y HN 0.186 nan 8.280 nan 0.000 0.513 163 G N -0.897 108.138 108.800 0.392 0.000 2.534 163 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.217 163 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.217 163 G C 1.271 176.349 174.900 0.298 0.000 1.128 163 G CA 0.425 45.777 45.100 0.421 0.000 0.784 163 G HN 0.402 nan 8.290 nan 0.000 0.542 164 L N 0.395 121.711 121.223 0.154 0.000 2.769 164 L HA 0.332 4.671 4.340 -0.002 0.000 0.240 164 L C 2.645 179.490 176.870 -0.041 0.000 1.163 164 L CA 0.080 54.934 54.840 0.023 0.000 0.962 164 L CB 0.453 42.402 42.059 -0.183 0.000 1.258 164 L HN 0.187 nan 8.230 nan 0.000 0.513 165 A N 0.402 123.228 122.820 0.010 0.000 1.978 165 A HA -0.022 4.297 4.320 -0.002 0.000 0.220 165 A C 1.994 179.248 177.584 -0.550 0.000 1.170 165 A CA 1.488 53.301 52.037 -0.372 0.000 0.636 165 A CB -0.586 18.068 19.000 -0.575 0.000 0.810 165 A HN 0.562 nan 8.150 nan 0.000 0.448 166 G N -2.741 105.947 108.800 -0.186 0.000 2.143 166 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.249 166 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.249 166 G C 0.049 174.882 174.900 -0.112 0.000 0.981 166 G CA 0.045 45.117 45.100 -0.046 0.000 0.665 166 G HN 0.396 nan 8.290 nan 0.000 0.528 167 F N 1.955 121.697 119.950 -0.346 0.000 2.628 167 F HA 0.325 4.851 4.527 -0.002 0.000 0.362 167 F C -0.643 175.146 175.800 -0.018 0.000 1.148 167 F CA -1.107 56.441 58.000 -0.755 0.000 1.352 167 F CB -0.147 37.848 39.000 -1.675 0.000 1.081 167 F HN -0.038 nan 8.300 nan 0.000 0.605 168 P HA -0.017 nan 4.420 nan 0.000 0.269 168 P C -2.056 175.465 177.300 0.368 0.000 1.217 168 P CA -1.126 62.121 63.100 0.246 0.000 0.783 168 P CB 0.072 31.880 31.700 0.178 0.000 0.898 169 P HA -0.167 nan 4.420 nan 0.000 0.220 169 P C 1.129 178.565 177.300 0.227 0.000 1.148 169 P CA 1.598 64.828 63.100 0.217 0.000 0.803 169 P CB -0.094 31.646 31.700 0.066 0.000 0.782 170 E N -0.874 119.413 120.200 0.145 0.000 2.481 170 E HA -0.123 4.226 4.350 -0.002 0.000 0.195 170 E C 0.622 177.223 176.600 0.002 0.000 1.047 170 E CA 0.034 56.471 56.400 0.063 0.000 0.867 170 E CB -1.029 28.683 29.700 0.020 0.000 0.858 170 E HN 0.330 nan 8.360 nan 0.000 0.513 171 H N 2.168 121.180 119.070 -0.096 0.000 2.964 171 H HA 0.043 4.598 4.556 -0.002 0.000 0.328 171 H C 1.227 176.282 175.328 -0.454 0.000 1.030 171 H CA 0.607 56.424 56.048 -0.386 0.000 1.445 171 H CB 1.153 30.505 29.762 -0.684 0.000 1.449 171 H HN 0.040 nan 8.280 nan 0.000 0.581 172 R N 4.332 124.468 120.500 -0.606 0.000 2.154 172 R HA -0.186 4.153 4.340 -0.002 0.000 0.248 172 R C 2.010 178.074 176.300 -0.392 0.000 1.155 172 R CA 1.909 57.760 56.100 -0.415 0.000 0.979 172 R CB -0.553 29.482 30.300 -0.443 0.000 0.869 172 R HN 0.698 nan 8.270 nan 0.000 0.452 173 A N -0.197 122.170 122.820 -0.755 0.000 1.908 173 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 173 A C 2.029 179.379 177.584 -0.391 0.000 1.181 173 A CA 1.541 52.944 52.037 -1.056 0.000 0.627 173 A CB -1.203 16.115 19.000 -2.803 0.000 0.818 173 A HN 0.676 nan 8.150 nan 0.000 0.445 174 W N -0.641 120.522 121.300 -0.228 0.000 2.468 174 W HA -0.044 4.615 4.660 -0.001 0.000 0.262 174 W C 1.951 178.473 176.519 0.006 0.000 1.241 174 W CA 0.635 57.966 57.345 -0.023 0.000 1.232 174 W CB 0.045 29.487 29.460 -0.029 0.000 1.124 174 W HN 0.225 nan 8.180 nan 0.000 0.597 175 R N 0.020 120.617 120.500 0.163 0.000 2.507 175 R HA 0.163 4.502 4.340 -0.002 0.000 0.298 175 R C -0.150 176.198 176.300 0.081 0.000 0.999 175 R CA 0.152 56.308 56.100 0.093 0.000 1.082 175 R CB 0.179 30.505 30.300 0.044 0.000 1.246 175 R HN 0.153 nan 8.270 nan 0.000 0.553 176 E N 0.777 121.067 120.200 0.151 0.000 2.336 176 E HA 0.211 4.560 4.350 -0.002 0.000 0.267 176 E C -0.822 175.898 176.600 0.201 0.000 0.906 176 E CA -0.758 55.755 56.400 0.187 0.000 0.781 176 E CB 2.032 31.911 29.700 0.298 0.000 1.261 176 E HN 0.081 nan 8.360 nan 0.000 0.436 177 E N 2.290 122.539 120.200 0.081 0.000 2.354 177 E HA 0.064 4.413 4.350 -0.002 0.000 0.269 177 E C -1.651 174.752 176.600 -0.329 0.000 1.036 177 E CA -1.414 54.966 56.400 -0.033 0.000 0.876 177 E CB 0.811 30.523 29.700 0.020 0.000 1.009 177 E HN 0.286 nan 8.360 nan 0.000 0.416 178 P HA 0.003 nan 4.420 nan 0.000 0.257 178 P C 0.635 177.811 177.300 -0.207 0.000 1.241 178 P CA 0.233 63.045 63.100 -0.480 0.000 0.816 178 P CB 0.275 31.430 31.700 -0.907 0.000 1.150 179 W N 1.170 122.473 121.300 0.006 0.000 2.392 179 W HA -0.085 4.574 4.660 -0.002 0.000 0.279 179 W C 1.710 178.440 176.519 0.351 0.000 1.225 179 W CA 0.469 57.954 57.345 0.234 0.000 1.233 179 W CB -1.001 28.536 29.460 0.128 0.000 1.122 179 W HN 0.003 nan 8.180 nan 0.000 0.561 180 I N -1.074 119.689 120.570 0.323 0.000 2.335 180 I HA -0.290 3.879 4.170 -0.002 0.000 0.251 180 I C 2.043 178.151 176.117 -0.014 0.000 1.129 180 I CA 1.725 63.087 61.300 0.105 0.000 1.402 180 I CB -1.616 36.294 38.000 -0.151 0.000 1.069 180 I HN 0.009 nan 8.210 nan 0.000 0.424 181 H N -0.152 119.009 119.070 0.151 0.000 2.555 181 H HA 0.095 4.650 4.556 -0.002 0.000 0.269 181 H C 0.815 176.013 175.328 -0.217 0.000 0.988 181 H CA 1.097 57.121 56.048 -0.040 0.000 1.178 181 H CB -0.178 29.519 29.762 -0.109 0.000 1.373 181 H HN 0.601 nan 8.280 nan 0.000 0.588 182 H N -1.004 118.243 119.070 0.295 0.000 3.078 182 H HA 0.392 4.947 4.556 -0.002 0.000 0.263 182 H C 0.629 176.094 175.328 0.228 0.000 1.177 182 H CA 0.113 56.337 56.048 0.293 0.000 1.128 182 H CB 0.763 30.771 29.762 0.410 0.000 1.623 182 H HN 0.173 nan 8.280 nan 0.000 0.592 183 A N 2.348 125.305 122.820 0.228 0.000 2.524 183 A HA 0.242 4.561 4.320 -0.002 0.000 0.250 183 A C -2.069 175.355 177.584 -0.266 0.000 1.078 183 A CA -0.990 50.949 52.037 -0.164 0.000 0.761 183 A CB -0.070 18.838 19.000 -0.154 0.000 1.012 183 A HN 0.070 nan 8.150 nan 0.000 0.500 184 P HA 0.199 nan 4.420 nan 0.000 0.268 184 P C -2.520 174.627 177.300 -0.255 0.000 1.208 184 P CA -0.866 62.076 63.100 -0.263 0.000 0.777 184 P CB -0.333 31.203 31.700 -0.273 0.000 0.875 185 P HA 0.028 nan 4.420 nan 0.000 0.262 185 P C 1.041 178.259 177.300 -0.136 0.000 1.182 185 P CA 1.473 64.505 63.100 -0.113 0.000 0.761 185 P CB -0.059 31.602 31.700 -0.065 0.000 0.795 186 G N 1.544 110.266 108.800 -0.130 0.000 2.241 186 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.244 186 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.244 186 G C 0.134 174.931 174.900 -0.173 0.000 0.998 186 G CA -0.141 44.888 45.100 -0.118 0.000 0.621 186 G HN 0.649 nan 8.290 nan 0.000 0.519 187 c N 1.466 119.871 118.600 -0.325 0.000 2.369 187 c HA 0.728 5.297 4.570 -0.002 0.000 0.358 187 c C 1.824 175.711 174.090 -0.339 0.000 1.274 187 c CA 0.598 56.601 56.329 -0.544 0.000 1.935 187 c CB 0.145 41.818 42.510 -1.394 0.000 2.431 187 c HN 2.075 nan 8.230 nan 0.000 0.545 188 G N 3.509 112.260 108.800 -0.081 0.000 2.565 188 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.295 188 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.295 188 G C -0.253 174.651 174.900 0.006 0.000 1.165 188 G CA 0.551 45.695 45.100 0.073 0.000 0.977 188 G HN 1.274 nan 8.290 nan 0.000 0.546 199 c N 2.456 121.030 118.600 -0.044 0.000 2.388 199 c HA -0.113 4.456 4.570 -0.002 0.000 0.277 199 c C 2.219 176.292 174.090 -0.028 0.000 1.210 199 c CA 2.055 58.339 56.329 -0.076 0.000 1.743 199 c CB -0.802 41.663 42.510 -0.075 0.000 2.047 199 c HN 0.942 nan 8.230 nan 0.000 0.458 200 D N -0.032 120.377 120.400 0.016 0.000 2.178 200 D HA -0.097 4.542 4.640 -0.002 0.000 0.201 200 D C 2.187 178.501 176.300 0.024 0.000 0.980 200 D CA 1.251 55.275 54.000 0.039 0.000 0.842 200 D CB -0.508 40.323 40.800 0.051 0.000 0.948 200 D HN 0.705 nan 8.370 nan 0.000 0.472 201 E N 0.152 120.358 120.200 0.010 0.000 2.107 201 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 201 E C 2.328 178.931 176.600 0.005 0.000 0.982 201 E CA 1.367 57.772 56.400 0.008 0.000 0.809 201 E CB 0.073 29.775 29.700 0.004 0.000 0.756 201 E HN 0.267 nan 8.360 nan 0.000 0.459 202 K N 0.500 120.894 120.400 -0.009 0.000 2.155 202 K HA -0.054 4.265 4.320 -0.002 0.000 0.203 202 K C 2.092 178.692 176.600 0.000 0.000 1.052 202 K CA 1.556 57.835 56.287 -0.013 0.000 0.948 202 K CB -1.239 31.235 32.500 -0.043 0.000 0.728 202 K HN 0.001 nan 8.250 nan 0.000 0.448 203 T N 0.593 115.149 114.554 0.003 0.000 2.684 203 T HA -0.205 4.144 4.350 -0.002 0.000 0.267 203 T C 2.245 176.969 174.700 0.040 0.000 1.036 203 T CA 1.858 63.978 62.100 0.034 0.000 1.148 203 T CB -0.185 68.721 68.868 0.063 0.000 0.863 203 T HN 0.671 nan 8.240 nan 0.000 0.436 204 Q N 1.525 121.345 119.800 0.034 0.000 2.050 204 Q HA -0.100 4.239 4.340 -0.002 0.000 0.202 204 Q C 2.407 178.425 176.000 0.031 0.000 0.980 204 Q CA 2.493 58.314 55.803 0.031 0.000 0.840 204 Q CB -0.626 28.127 28.738 0.025 0.000 0.898 204 Q HN 0.578 nan 8.270 nan 0.000 0.424 205 S N -0.462 115.256 115.700 0.029 0.000 2.399 205 S HA -0.121 4.348 4.470 -0.002 0.000 0.231 205 S C 1.976 176.609 174.600 0.054 0.000 1.022 205 S CA 1.170 59.391 58.200 0.035 0.000 0.983 205 S CB -0.568 62.648 63.200 0.026 0.000 0.803 205 S HN 0.457 nan 8.310 nan 0.000 0.480 206 L N 1.283 122.541 121.223 0.059 0.000 2.093 206 L HA 0.066 4.405 4.340 -0.002 0.000 0.208 206 L C 2.991 179.935 176.870 0.124 0.000 1.085 206 L CA 1.143 56.038 54.840 0.092 0.000 0.755 206 L CB -1.030 41.082 42.059 0.087 0.000 0.904 206 L HN 0.538 nan 8.230 nan 0.000 0.435 207 G N -0.678 108.170 108.800 0.080 0.000 2.402 207 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.216 207 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.216 207 G C 1.583 176.544 174.900 0.101 0.000 1.162 207 G CA 0.764 45.902 45.100 0.064 0.000 0.777 207 G HN 0.173 nan 8.290 nan 0.000 0.539 208 V N 0.927 120.882 119.914 0.070 0.000 2.343 208 V HA -0.173 3.946 4.120 -0.002 0.000 0.247 208 V C 2.672 178.823 176.094 0.095 0.000 1.051 208 V CA 2.301 64.638 62.300 0.062 0.000 1.036 208 V CB -0.382 31.463 31.823 0.037 0.000 0.654 208 V HN 0.472 nan 8.190 nan 0.000 0.451 209 K N -0.442 120.025 120.400 0.111 0.000 2.057 209 K HA -0.217 4.102 4.320 -0.002 0.000 0.206 209 K C 2.150 178.837 176.600 0.146 0.000 1.050 209 K CA 1.779 58.130 56.287 0.107 0.000 0.935 209 K CB -0.310 32.251 32.500 0.101 0.000 0.715 209 K HN 0.368 nan 8.250 nan 0.000 0.439 210 F N 1.433 121.426 119.950 0.071 0.000 2.102 210 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 210 F C 1.844 177.720 175.800 0.126 0.000 1.105 210 F CA 1.215 59.280 58.000 0.109 0.000 1.239 210 F CB -0.343 38.728 39.000 0.118 0.000 0.991 210 F HN 0.075 nan 8.300 nan 0.000 0.474 211 L N 0.546 121.983 121.223 0.356 0.000 2.093 211 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 211 L C 1.911 178.856 176.870 0.124 0.000 1.085 211 L CA 1.838 56.823 54.840 0.242 0.000 0.755 211 L CB -1.150 40.980 42.059 0.117 0.000 0.904 211 L HN 0.027 nan 8.230 nan 0.000 0.435 212 D N -0.051 120.397 120.400 0.079 0.000 2.106 212 D HA -0.220 4.419 4.640 -0.002 0.000 0.191 212 D C 2.091 178.405 176.300 0.023 0.000 0.997 212 D CA 1.731 55.758 54.000 0.044 0.000 0.834 212 D CB -0.021 40.798 40.800 0.033 0.000 0.956 212 D HN 0.503 nan 8.370 nan 0.000 0.448 213 E N -0.863 119.332 120.200 -0.007 0.000 2.106 213 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 213 E C 1.976 178.524 176.600 -0.087 0.000 0.984 213 E CA 0.512 56.875 56.400 -0.063 0.000 0.806 213 E CB -0.140 29.497 29.700 -0.106 0.000 0.750 213 E HN 0.341 nan 8.360 nan 0.000 0.458 214 Y N 1.773 121.974 120.300 -0.165 0.000 2.163 214 Y HA -0.225 4.324 4.550 -0.001 0.000 0.288 214 Y C 2.215 178.162 175.900 0.078 0.000 1.136 214 Y CA 1.712 59.764 58.100 -0.080 0.000 1.147 214 Y CB 0.039 38.469 38.460 -0.050 0.000 0.987 214 Y HN -0.022 nan 8.280 nan 0.000 0.509 215 Q N -0.927 118.975 119.800 0.170 0.000 2.181 215 Q HA -0.206 4.133 4.340 -0.002 0.000 0.205 215 Q C 2.412 178.470 176.000 0.096 0.000 0.980 215 Q CA 1.756 57.714 55.803 0.258 0.000 0.862 215 Q CB -0.216 28.672 28.738 0.250 0.000 0.905 215 Q HN 0.366 nan 8.270 nan 0.000 0.429 216 S N 0.424 116.105 115.700 -0.031 0.000 2.382 216 S HA -0.120 4.349 4.470 -0.002 0.000 0.228 216 S C 1.642 176.147 174.600 -0.157 0.000 1.027 216 S CA 1.087 59.231 58.200 -0.095 0.000 0.991 216 S CB 0.015 63.168 63.200 -0.079 0.000 0.823 216 S HN 0.294 nan 8.310 nan 0.000 0.469 217 K N 0.602 120.873 120.400 -0.215 0.000 2.103 217 K HA 0.005 4.324 4.320 -0.002 0.000 0.204 217 K C 2.007 178.443 176.600 -0.274 0.000 1.052 217 K CA 1.006 57.145 56.287 -0.247 0.000 0.945 217 K CB -0.265 32.047 32.500 -0.314 0.000 0.722 217 K HN 0.176 nan 8.250 nan 0.000 0.443 218 V N 2.012 121.776 119.914 -0.251 0.000 2.295 218 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 218 V C 2.085 177.983 176.094 -0.327 0.000 1.049 218 V CA 1.672 63.870 62.300 -0.169 0.000 1.024 218 V CB -0.423 31.482 31.823 0.136 0.000 0.648 218 V HN 0.272 nan 8.190 nan 0.000 0.447 219 K N -0.040 120.125 120.400 -0.393 0.000 2.063 219 K HA -0.244 4.075 4.320 -0.002 0.000 0.208 219 K C 2.405 178.671 176.600 -0.558 0.000 1.048 219 K CA 1.900 57.683 56.287 -0.840 0.000 0.928 219 K CB -0.277 31.841 32.500 -0.637 0.000 0.713 219 K HN 0.375 nan 8.250 nan 0.000 0.442 220 R N 1.131 121.428 120.500 -0.338 0.000 2.075 220 R HA -0.198 4.141 4.340 -0.002 0.000 0.232 220 R C 2.382 178.515 176.300 -0.279 0.000 1.126 220 R CA 1.721 57.682 56.100 -0.233 0.000 0.963 220 R CB -0.067 30.130 30.300 -0.173 0.000 0.858 220 R HN 0.065 nan 8.270 nan 0.000 0.435 221 Q N 0.663 120.221 119.800 -0.403 0.000 2.020 221 Q HA -0.075 4.264 4.340 -0.002 0.000 0.198 221 Q C 1.894 177.630 176.000 -0.440 0.000 0.974 221 Q CA 1.736 57.232 55.803 -0.512 0.000 0.829 221 Q CB -0.070 28.059 28.738 -1.014 0.000 0.894 221 Q HN 0.368 nan 8.270 nan 0.000 0.433 222 I N -0.125 120.150 120.570 -0.491 0.000 2.233 222 I HA -0.127 4.042 4.170 -0.002 0.000 0.243 222 I C 1.786 177.601 176.117 -0.504 0.000 1.093 222 I CA 1.032 62.038 61.300 -0.489 0.000 1.380 222 I CB -1.175 36.532 38.000 -0.488 0.000 1.067 222 I HN 0.175 nan 8.210 nan 0.000 0.413 223 F N 1.387 121.044 119.950 -0.489 0.000 2.407 223 F HA -0.010 4.516 4.527 -0.002 0.000 0.299 223 F C 2.766 178.455 175.800 -0.185 0.000 1.097 223 F CA 0.303 58.069 58.000 -0.391 0.000 1.422 223 F CB -1.541 37.312 39.000 -0.245 0.000 1.067 223 F HN 0.004 nan 8.300 nan 0.000 0.539 224 S N 0.213 115.904 115.700 -0.015 0.000 2.355 224 S HA -0.107 4.362 4.470 -0.002 0.000 0.222 224 S C 2.575 177.185 174.600 0.017 0.000 1.031 224 S CA 1.244 59.438 58.200 -0.011 0.000 0.993 224 S CB -1.013 62.150 63.200 -0.062 0.000 0.859 224 S HN 0.450 nan 8.310 nan 0.000 0.453 225 G N 0.833 109.623 108.800 -0.016 0.000 2.469 225 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.219 225 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.219 225 G C 1.071 176.100 174.900 0.215 0.000 1.150 225 G CA 0.955 46.093 45.100 0.063 0.000 0.763 225 G HN 0.468 nan 8.290 nan 0.000 0.561 226 Y N 0.642 120.978 120.300 0.059 0.000 2.483 226 Y HA 0.023 4.572 4.550 -0.002 0.000 0.291 226 Y C 2.605 178.514 175.900 0.015 0.000 1.143 226 Y CA 0.674 58.802 58.100 0.047 0.000 1.289 226 Y CB -0.179 38.319 38.460 0.063 0.000 0.983 226 Y HN 0.362 nan 8.280 nan 0.000 0.556 227 Q N -0.907 118.997 119.800 0.173 0.000 2.188 227 Q HA 0.083 4.422 4.340 -0.002 0.000 0.212 227 Q C 1.369 177.402 176.000 0.056 0.000 0.846 227 Q CA 0.212 56.067 55.803 0.086 0.000 0.989 227 Q CB 0.281 29.055 28.738 0.060 0.000 1.114 227 Q HN 0.302 nan 8.270 nan 0.000 0.488 228 S N -0.265 115.472 115.700 0.063 0.000 2.631 228 S HA -0.055 4.414 4.470 -0.002 0.000 0.217 228 S C 1.017 175.635 174.600 0.031 0.000 0.958 228 S CA 0.293 58.516 58.200 0.039 0.000 0.920 228 S CB 0.047 63.270 63.200 0.037 0.000 0.776 228 S HN 0.350 nan 8.310 nan 0.000 0.517 229 D N 1.134 121.552 120.400 0.031 0.000 2.348 229 D HA 0.102 4.741 4.640 -0.002 0.000 0.211 229 D C 0.442 176.752 176.300 0.016 0.000 0.998 229 D CA -0.367 53.644 54.000 0.020 0.000 0.873 229 D CB -0.498 40.310 40.800 0.013 0.000 0.925 229 D HN 0.437 nan 8.370 nan 0.000 0.524 230 I N 1.154 121.734 120.570 0.017 0.000 2.618 230 I HA 0.026 4.195 4.170 -0.002 0.000 0.284 230 I C -0.166 175.962 176.117 0.018 0.000 1.146 230 I CA 0.371 61.679 61.300 0.014 0.000 1.425 230 I CB 0.480 38.488 38.000 0.012 0.000 1.383 230 I HN -0.144 nan 8.210 nan 0.000 0.562 231 D N 4.101 124.514 120.400 0.021 0.000 2.421 231 D HA 0.211 4.850 4.640 -0.002 0.000 0.254 231 D C 0.789 177.115 176.300 0.042 0.000 1.238 231 D CA -0.392 53.629 54.000 0.035 0.000 0.919 231 D CB 1.116 41.940 40.800 0.040 0.000 1.152 231 D HN 0.499 nan 8.370 nan 0.000 0.552 232 T N 1.394 115.975 114.554 0.045 0.000 2.665 232 T HA -0.252 4.097 4.350 -0.002 0.000 0.268 232 T C 1.562 176.294 174.700 0.052 0.000 1.035 232 T CA 1.717 63.841 62.100 0.039 0.000 1.151 232 T CB -0.504 68.387 68.868 0.038 0.000 0.862 232 T HN 0.610 nan 8.240 nan 0.000 0.438 233 H N 1.812 120.880 119.070 -0.003 0.000 2.352 233 H HA -0.088 4.467 4.556 -0.002 0.000 0.299 233 H C 2.431 177.757 175.328 -0.004 0.000 1.097 233 H CA 2.104 58.150 56.048 -0.003 0.000 1.311 233 H CB -0.756 29.005 29.762 -0.003 0.000 1.377 233 H HN 0.476 nan 8.280 nan 0.000 0.504 234 N N 0.284 119.022 118.700 0.064 0.000 2.364 234 N HA -0.092 4.647 4.740 -0.002 0.000 0.183 234 N C 1.421 176.900 175.510 -0.050 0.000 1.022 234 N CA 1.134 54.189 53.050 0.008 0.000 0.883 234 N CB -0.335 38.179 38.487 0.046 0.000 0.965 234 N HN 0.182 nan 8.380 nan 0.000 0.438 235 R N 0.000 120.469 120.500 -0.052 0.000 2.786 235 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 235 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 235 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535