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 2v7n_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLVEXSGGG LVQPGGSLRL ScAASGXFTF RNXXXXXSAM HWVRQAPGKG DATA SEQUENCE LEWVSSIWYX XXSGSNTYYA DSVKGRFTIS RDNSKNTLYL QMNSLRAEDT DATA SEQUENCE AVYYcARFAG GWXXXXXXXX XXXXXXXXXX XXGAYDVWGQ GTLVTVSSAS DATA SEQUENCE TKGPSVFPLA PXXXXXXXGT AALGcLVKDY FPEPVTVSWN SGALTSGVHT DATA SEQUENCE FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI cNVNHKPSNT KVDKKVEP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.192 176.094 0.163 0.000 1.182 2 V CA 0.000 62.406 62.300 0.177 0.000 1.235 2 V CB 0.000 31.955 31.823 0.220 0.000 1.184 3 Q N 2.607 122.533 119.800 0.209 0.000 2.578 3 Q HA 0.772 5.111 4.340 -0.001 0.000 0.284 3 Q C -2.466 173.638 176.000 0.173 0.000 0.960 3 Q CA -1.083 54.815 55.803 0.159 0.000 0.809 3 Q CB 2.698 31.495 28.738 0.098 0.000 1.462 3 Q HN 0.922 nan 8.270 nan 0.000 0.392 4 L N 1.636 122.946 121.223 0.146 0.000 2.439 4 L HA 0.650 4.990 4.340 -0.001 0.000 0.270 4 L C -1.232 175.694 176.870 0.092 0.000 0.972 4 L CA -0.980 53.930 54.840 0.118 0.000 0.836 4 L CB 2.424 44.562 42.059 0.133 0.000 1.255 4 L HN 0.523 nan 8.230 nan 0.000 0.404 5 V N 2.304 122.248 119.914 0.050 0.000 2.409 5 V HA 0.335 4.455 4.120 -0.001 0.000 0.290 5 V C -0.095 176.033 176.094 0.057 0.000 1.017 5 V CA -0.745 61.589 62.300 0.056 0.000 0.841 5 V CB 1.492 33.334 31.823 0.032 0.000 1.003 5 V HN 0.684 nan 8.190 nan 0.000 0.426 9 G N -0.239 108.563 108.800 0.003 0.000 2.213 9 G HA2 0.106 4.065 3.960 -0.001 0.000 0.226 9 G HA3 0.106 4.065 3.960 -0.001 0.000 0.226 9 G C 0.778 175.634 174.900 -0.074 0.000 0.992 9 G CA 0.166 45.247 45.100 -0.032 0.000 0.632 9 G HN 1.803 nan 8.290 nan 0.000 0.511 10 G N -0.050 108.712 108.800 -0.064 0.000 2.594 10 G HA2 0.697 4.657 3.960 -0.001 0.000 0.243 10 G HA3 0.697 4.657 3.960 -0.001 0.000 0.243 10 G C 0.540 175.404 174.900 -0.059 0.000 1.229 10 G CA 0.857 45.910 45.100 -0.078 0.000 0.843 10 G HN 1.655 nan 8.290 nan 0.000 0.578 11 G N -0.845 107.921 108.800 -0.057 0.000 2.342 11 G HA2 0.398 4.358 3.960 -0.001 0.000 0.297 11 G HA3 0.398 4.358 3.960 -0.001 0.000 0.297 11 G C -1.557 173.329 174.900 -0.024 0.000 1.313 11 G CA -0.926 44.150 45.100 -0.040 0.000 0.830 11 G HN 0.788 nan 8.290 nan 0.000 0.506 12 L N 0.996 122.212 121.223 -0.012 0.000 2.276 12 L HA 0.739 5.079 4.340 -0.001 0.000 0.286 12 L C -0.622 176.270 176.870 0.036 0.000 1.061 12 L CA -0.582 54.272 54.840 0.022 0.000 0.807 12 L CB 0.982 43.055 42.059 0.023 0.000 1.177 12 L HN 0.326 nan 8.230 nan 0.000 0.429 13 V N 4.585 124.531 119.914 0.054 0.000 2.876 13 V HA 0.350 4.469 4.120 -0.001 0.000 0.312 13 V C -0.254 175.880 176.094 0.066 0.000 1.085 13 V CA -0.831 61.494 62.300 0.041 0.000 0.945 13 V CB 2.278 34.106 31.823 0.008 0.000 1.017 13 V HN 0.730 nan 8.190 nan 0.000 0.428 14 Q N 3.122 122.951 119.800 0.049 0.000 2.354 14 Q HA 0.309 4.648 4.340 -0.001 0.000 0.244 14 Q C -2.426 173.595 176.000 0.035 0.000 0.969 14 Q CA -1.680 54.150 55.803 0.045 0.000 0.885 14 Q CB 0.686 29.442 28.738 0.030 0.000 1.241 14 Q HN 0.416 nan 8.270 nan 0.000 0.461 15 P HA -0.085 nan 4.420 nan 0.000 0.264 15 P C 0.514 177.825 177.300 0.019 0.000 1.183 15 P CA 1.135 64.252 63.100 0.029 0.000 0.763 15 P CB 0.269 31.981 31.700 0.020 0.000 0.807 16 G N 1.506 110.319 108.800 0.022 0.000 2.176 16 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.253 16 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.253 16 G C 0.678 175.583 174.900 0.009 0.000 0.979 16 G CA -0.074 45.034 45.100 0.014 0.000 0.641 16 G HN 0.887 nan 8.290 nan 0.000 0.530 17 G N -0.199 108.607 108.800 0.010 0.000 2.611 17 G HA2 0.628 4.587 3.960 -0.001 0.000 0.273 17 G HA3 0.628 4.587 3.960 -0.001 0.000 0.273 17 G C 0.360 175.248 174.900 -0.020 0.000 1.305 17 G CA 1.042 46.140 45.100 -0.004 0.000 1.010 17 G HN 1.799 nan 8.290 nan 0.000 0.509 18 S N -1.483 114.193 115.700 -0.040 0.000 2.549 18 S HA 0.730 5.200 4.470 -0.001 0.000 0.280 18 S C -1.383 173.156 174.600 -0.102 0.000 1.109 18 S CA -0.729 57.429 58.200 -0.070 0.000 0.905 18 S CB 2.086 65.252 63.200 -0.057 0.000 1.081 18 S HN 0.651 nan 8.310 nan 0.000 0.477 19 L N 2.054 123.180 121.223 -0.162 0.000 2.505 19 L HA 0.694 5.033 4.340 -0.001 0.000 0.259 19 L C -1.059 175.673 176.870 -0.230 0.000 0.952 19 L CA -0.477 54.248 54.840 -0.191 0.000 0.840 19 L CB 2.473 44.386 42.059 -0.244 0.000 1.358 19 L HN 1.048 nan 8.230 nan 0.000 0.409 20 R N 3.661 124.056 120.500 -0.174 0.000 2.360 20 R HA 0.802 5.142 4.340 -0.001 0.000 0.318 20 R C -1.786 174.435 176.300 -0.131 0.000 0.950 20 R CA -0.532 55.477 56.100 -0.150 0.000 0.837 20 R CB 0.785 31.044 30.300 -0.068 0.000 1.165 20 R HN 0.509 nan 8.270 nan 0.000 0.458 21 L N 2.525 123.612 121.223 -0.226 0.000 2.334 21 L HA 0.517 4.857 4.340 -0.001 0.000 0.277 21 L C -0.130 176.805 176.870 0.107 0.000 1.075 21 L CA -0.812 53.923 54.840 -0.174 0.000 0.804 21 L CB 1.841 43.586 42.059 -0.524 0.000 1.174 21 L HN 0.738 nan 8.230 nan 0.000 0.438 22 S N 0.705 116.524 115.700 0.198 0.000 2.566 22 S HA 0.543 5.012 4.470 -0.001 0.000 0.298 22 S C -1.078 173.655 174.600 0.222 0.000 1.083 22 S CA -0.583 57.730 58.200 0.188 0.000 0.978 22 S CB 2.134 65.395 63.200 0.103 0.000 1.073 22 S HN 0.739 nan 8.310 nan 0.000 0.491 23 c N 2.866 121.492 118.600 0.043 0.000 2.571 23 c HA 0.773 5.343 4.570 -0.001 0.000 0.343 23 c C -0.091 173.899 174.090 -0.167 0.000 1.082 23 c CA -0.518 55.793 56.329 -0.031 0.000 1.339 23 c CB -1.072 41.337 42.510 -0.168 0.000 1.893 23 c HN 0.962 nan 8.230 nan 0.000 0.445 24 A N 4.747 127.485 122.820 -0.137 0.000 2.302 24 A HA 0.746 5.066 4.320 -0.001 0.000 0.295 24 A C 0.456 177.934 177.584 -0.176 0.000 1.235 24 A CA 0.308 52.222 52.037 -0.205 0.000 0.876 24 A CB 0.375 19.293 19.000 -0.137 0.000 1.133 24 A HN 1.824 nan 8.150 nan 0.000 0.533 25 A N 2.797 125.431 122.820 -0.311 0.000 2.303 25 A HA 0.825 5.145 4.320 -0.001 0.000 0.317 25 A C 0.377 177.787 177.584 -0.289 0.000 1.149 25 A CA 0.173 52.068 52.037 -0.236 0.000 0.822 25 A CB 0.566 19.384 19.000 -0.304 0.000 1.131 25 A HN 1.978 nan 8.150 nan 0.000 0.493 26 S N 0.017 115.608 115.700 -0.181 0.000 2.570 26 S HA 0.900 5.370 4.470 -0.001 0.000 0.270 26 S C -0.078 174.489 174.600 -0.056 0.000 1.149 26 S CA -0.042 58.056 58.200 -0.170 0.000 0.837 26 S CB 0.978 64.123 63.200 -0.092 0.000 1.124 26 S HN 2.773 nan 8.310 nan 0.000 0.465 30 T N 3.060 117.712 114.554 0.163 0.000 3.688 30 T HA 0.120 4.470 4.350 -0.001 0.000 0.307 30 T C 0.755 175.509 174.700 0.091 0.000 1.382 30 T CA -0.003 62.114 62.100 0.028 0.000 1.136 30 T CB -0.757 68.112 68.868 0.003 0.000 1.207 30 T HN 0.570 nan 8.240 nan 0.000 0.854 31 F N 3.718 123.447 119.950 -0.367 0.000 2.111 31 F HA -0.314 4.213 4.527 -0.001 0.000 0.300 31 F C 2.262 178.070 175.800 0.012 0.000 1.088 31 F CA 1.673 59.566 58.000 -0.178 0.000 1.243 31 F CB 0.013 38.776 39.000 -0.396 0.000 0.996 31 F HN 0.437 nan 8.300 nan 0.000 0.483 32 R N 0.310 120.838 120.500 0.048 0.000 2.193 32 R HA -0.027 4.313 4.340 -0.001 0.000 0.229 32 R C 0.379 176.598 176.300 -0.135 0.000 1.110 32 R CA 1.302 57.396 56.100 -0.010 0.000 0.988 32 R CB -1.128 29.207 30.300 0.058 0.000 0.871 32 R HN 0.373 nan 8.270 nan 0.000 0.458 40 A N 4.014 126.992 122.820 0.263 0.000 2.462 40 A HA 0.693 5.013 4.320 -0.001 0.000 0.243 40 A C -0.208 177.489 177.584 0.189 0.000 1.076 40 A CA 0.185 52.363 52.037 0.234 0.000 0.773 40 A CB 0.021 19.214 19.000 0.322 0.000 1.010 40 A HN 0.624 nan 8.150 nan 0.000 0.493 41 M N 1.974 121.722 119.600 0.247 0.000 2.393 41 M HA 0.417 4.897 4.480 -0.001 0.000 0.299 41 M C -0.663 175.845 176.300 0.347 0.000 1.103 41 M CA -0.033 55.367 55.300 0.166 0.000 0.910 41 M CB 1.661 34.284 32.600 0.039 0.000 1.659 41 M HN 0.900 nan 8.290 nan 0.000 0.445 42 H N -0.207 118.855 119.070 -0.013 0.000 2.894 42 H HA 0.499 5.055 4.556 -0.001 0.000 0.368 42 H C -1.557 173.674 175.328 -0.162 0.000 1.181 42 H CA -0.706 55.381 56.048 0.065 0.000 1.146 42 H CB 2.431 32.379 29.762 0.311 0.000 1.839 42 H HN 0.630 nan 8.280 nan 0.000 0.557 43 W N 1.302 122.703 121.300 0.169 0.000 2.573 43 W HA 0.529 5.188 4.660 -0.001 0.000 0.326 43 W C -0.977 175.589 176.519 0.078 0.000 1.049 43 W CA -0.505 56.908 57.345 0.114 0.000 1.220 43 W CB 1.712 31.254 29.460 0.136 0.000 1.373 43 W HN 0.132 nan 8.180 nan 0.000 0.507 44 V N 3.929 124.077 119.914 0.391 0.000 2.709 44 V HA 0.604 4.723 4.120 -0.001 0.000 0.308 44 V C -0.263 176.032 176.094 0.334 0.000 1.062 44 V CA -1.294 61.197 62.300 0.319 0.000 0.901 44 V CB 1.829 33.825 31.823 0.289 0.000 1.003 44 V HN 0.624 nan 8.190 nan 0.000 0.425 45 R N 2.991 123.567 120.500 0.127 0.000 2.888 45 R HA 0.847 5.187 4.340 -0.001 0.000 0.266 45 R C -1.082 175.231 176.300 0.022 0.000 1.020 45 R CA -0.997 55.026 56.100 -0.129 0.000 0.963 45 R CB 2.303 32.112 30.300 -0.818 0.000 1.197 45 R HN 0.609 nan 8.270 nan 0.000 0.481 46 Q N 1.251 121.048 119.800 -0.004 0.000 2.337 46 Q HA 0.453 4.793 4.340 -0.001 0.000 0.260 46 Q C -1.364 174.651 176.000 0.025 0.000 0.982 46 Q CA -0.507 55.341 55.803 0.075 0.000 0.734 46 Q CB 2.125 30.980 28.738 0.195 0.000 1.272 46 Q HN 0.834 nan 8.270 nan 0.000 0.461 47 A N 4.707 127.543 122.820 0.027 0.000 2.425 47 A HA 0.493 4.813 4.320 -0.001 0.000 0.242 47 A C -2.317 175.305 177.584 0.064 0.000 1.077 47 A CA -1.064 50.999 52.037 0.042 0.000 0.781 47 A CB -0.150 18.880 19.000 0.049 0.000 1.020 47 A HN 0.571 nan 8.150 nan 0.000 0.494 48 P HA 0.208 nan 4.420 nan 0.000 0.262 48 P C 0.987 178.336 177.300 0.081 0.000 1.182 48 P CA 1.915 65.068 63.100 0.089 0.000 0.761 48 P CB 0.481 32.253 31.700 0.120 0.000 0.795 49 G N 1.277 110.122 108.800 0.075 0.000 2.189 49 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.267 49 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.267 49 G C 0.295 175.230 174.900 0.058 0.000 0.975 49 G CA 0.560 45.700 45.100 0.066 0.000 0.644 49 G HN 0.503 nan 8.290 nan 0.000 0.537 50 K N -0.266 120.170 120.400 0.060 0.000 2.354 50 K HA 0.760 5.080 4.320 -0.001 0.000 0.238 50 K C 1.072 177.706 176.600 0.057 0.000 1.068 50 K CA 0.209 56.529 56.287 0.056 0.000 0.925 50 K CB 0.707 33.240 32.500 0.056 0.000 1.286 50 K HN 0.376 nan 8.250 nan 0.000 0.500 51 G N -0.241 108.594 108.800 0.058 0.000 2.537 51 G HA2 0.419 4.378 3.960 -0.001 0.000 0.297 51 G HA3 0.419 4.378 3.960 -0.001 0.000 0.297 51 G C -0.682 174.266 174.900 0.080 0.000 1.310 51 G CA -0.809 44.327 45.100 0.060 0.000 1.027 51 G HN 0.348 nan 8.290 nan 0.000 0.505 52 L N 0.125 121.402 121.223 0.090 0.000 2.453 52 L HA 0.315 4.655 4.340 -0.001 0.000 0.272 52 L C 0.320 177.292 176.870 0.169 0.000 1.182 52 L CA 0.327 55.249 54.840 0.137 0.000 0.858 52 L CB 0.777 42.920 42.059 0.140 0.000 1.120 52 L HN 0.543 nan 8.230 nan 0.000 0.474 53 E N 2.875 123.192 120.200 0.195 0.000 2.281 53 E HA 0.114 4.464 4.350 -0.001 0.000 0.266 53 E C -1.381 175.385 176.600 0.277 0.000 0.893 53 E CA -0.772 55.753 56.400 0.210 0.000 0.798 53 E CB 1.348 31.128 29.700 0.133 0.000 1.245 53 E HN 0.467 nan 8.360 nan 0.000 0.410 54 W N 5.431 126.830 121.300 0.164 0.000 2.170 54 W HA 0.153 4.813 4.660 -0.001 0.000 0.342 54 W C -0.368 176.259 176.519 0.181 0.000 1.294 54 W CA 0.192 57.648 57.345 0.185 0.000 1.246 54 W CB 0.912 30.479 29.460 0.179 0.000 1.156 54 W HN 0.367 nan 8.180 nan 0.000 0.572 55 V N 3.218 122.751 119.914 -0.634 0.000 2.996 55 V HA 0.202 4.322 4.120 -0.001 0.000 0.235 55 V C 0.238 175.682 176.094 -1.083 0.000 1.205 55 V CA 0.958 62.925 62.300 -0.556 0.000 1.225 55 V CB 0.279 32.115 31.823 0.021 0.000 0.995 55 V HN 0.599 nan 8.190 nan 0.000 0.484 56 S N -1.098 113.941 115.700 -1.101 0.000 2.578 56 S HA 0.618 5.088 4.470 -0.001 0.000 0.272 56 S C -1.503 173.022 174.600 -0.126 0.000 1.145 56 S CA -0.274 57.531 58.200 -0.659 0.000 0.835 56 S CB 2.025 65.082 63.200 -0.238 0.000 1.104 56 S HN 0.273 nan 8.310 nan 0.000 0.458 57 S N 2.060 117.748 115.700 -0.020 0.000 2.548 57 S HA 0.804 5.274 4.470 -0.001 0.000 0.286 57 S C -1.260 173.411 174.600 0.118 0.000 1.098 57 S CA -0.678 57.482 58.200 -0.067 0.000 0.930 57 S CB 1.672 64.703 63.200 -0.281 0.000 1.070 57 S HN 0.804 nan 8.310 nan 0.000 0.480 58 I N 1.343 122.060 120.570 0.246 0.000 2.692 58 I HA 0.482 4.652 4.170 -0.001 0.000 0.293 58 I C -1.523 174.829 176.117 0.393 0.000 1.200 58 I CA -0.600 60.854 61.300 0.257 0.000 1.036 58 I CB 1.076 39.194 38.000 0.196 0.000 1.258 58 I HN 0.653 nan 8.210 nan 0.000 0.421 59 W N 5.584 126.900 121.300 0.027 0.000 1.992 59 W HA 0.219 4.878 4.660 -0.001 0.000 0.360 59 W C 0.091 176.526 176.519 -0.139 0.000 1.369 59 W CA -0.138 57.128 57.345 -0.132 0.000 1.403 59 W CB -0.195 29.132 29.460 -0.222 0.000 1.215 59 W HN 0.355 nan 8.180 nan 0.000 0.643 65 G N 1.827 110.714 108.800 0.144 0.000 2.234 65 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.235 65 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.235 65 G C 0.521 175.453 174.900 0.053 0.000 0.997 65 G CA 0.608 45.778 45.100 0.115 0.000 0.623 65 G HN 1.829 nan 8.290 nan 0.000 0.514 66 S N 0.431 116.142 115.700 0.019 0.000 2.625 66 S HA 0.410 4.880 4.470 -0.001 0.000 0.258 66 S C 0.675 175.095 174.600 -0.300 0.000 1.256 66 S CA 0.948 59.072 58.200 -0.127 0.000 0.983 66 S CB 0.198 63.309 63.200 -0.149 0.000 1.032 66 S HN 1.362 nan 8.310 nan 0.000 0.572 67 N N 0.435 118.792 118.700 -0.572 0.000 2.666 67 N HA -0.140 4.600 4.740 -0.001 0.000 0.274 67 N C -0.383 174.787 175.510 -0.567 0.000 1.043 67 N CA 1.161 53.716 53.050 -0.825 0.000 0.782 67 N CB -1.564 35.954 38.487 -1.615 0.000 0.912 67 N HN 0.925 nan 8.380 nan 0.000 0.556 68 T N -1.633 112.625 114.554 -0.494 0.000 2.845 68 T HA 0.608 4.957 4.350 -0.001 0.000 0.288 68 T C -0.190 174.148 174.700 -0.604 0.000 0.980 68 T CA -0.514 61.379 62.100 -0.345 0.000 1.071 68 T CB 1.095 69.870 68.868 -0.154 0.000 0.941 68 T HN 0.229 nan 8.240 nan 0.000 0.487 69 Y N 0.714 120.836 120.300 -0.295 0.000 2.562 69 Y HA 0.647 5.197 4.550 -0.000 0.000 0.343 69 Y C -0.725 174.873 175.900 -0.504 0.000 1.025 69 Y CA -1.374 56.648 58.100 -0.129 0.000 1.082 69 Y CB 1.948 40.505 38.460 0.162 0.000 1.264 69 Y HN 0.659 nan 8.280 nan 0.000 0.478 70 Y N -0.038 120.411 120.300 0.248 0.000 2.524 70 Y HA 0.680 5.230 4.550 -0.001 0.000 0.347 70 Y C -0.088 175.773 175.900 -0.065 0.000 1.005 70 Y CA -1.631 56.419 58.100 -0.083 0.000 1.025 70 Y CB 1.682 40.110 38.460 -0.054 0.000 1.275 70 Y HN 0.706 nan 8.280 nan 0.000 0.460 71 A N 1.121 123.817 122.820 -0.207 0.000 2.425 71 A HA 0.153 4.473 4.320 -0.001 0.000 0.249 71 A C 0.665 178.288 177.584 0.065 0.000 1.084 71 A CA -0.262 51.797 52.037 0.036 0.000 0.781 71 A CB 0.117 19.090 19.000 -0.044 0.000 1.019 71 A HN 0.900 nan 8.150 nan 0.000 0.490 72 D N 1.259 121.721 120.400 0.104 0.000 2.158 72 D HA -0.176 4.464 4.640 -0.001 0.000 0.197 72 D C 2.271 178.553 176.300 -0.029 0.000 0.995 72 D CA 2.170 56.198 54.000 0.048 0.000 0.846 72 D CB -0.201 40.635 40.800 0.060 0.000 0.941 72 D HN 0.683 nan 8.370 nan 0.000 0.456 73 S N -0.341 115.331 115.700 -0.047 0.000 2.447 73 S HA -0.109 4.361 4.470 -0.001 0.000 0.233 73 S C 1.891 176.346 174.600 -0.243 0.000 1.006 73 S CA 1.150 59.287 58.200 -0.105 0.000 0.957 73 S CB -0.223 62.935 63.200 -0.070 0.000 0.773 73 S HN 0.276 nan 8.310 nan 0.000 0.507 74 V N -2.101 117.621 119.914 -0.319 0.000 3.432 74 V HA 0.377 4.497 4.120 -0.001 0.000 0.298 74 V C 0.540 176.349 176.094 -0.475 0.000 1.464 74 V CA -0.510 61.390 62.300 -0.667 0.000 1.046 74 V CB -0.477 30.669 31.823 -1.128 0.000 0.887 74 V HN 0.402 nan 8.190 nan 0.000 0.441 75 K N 1.986 122.227 120.400 -0.266 0.000 2.511 75 K HA 0.228 4.547 4.320 -0.001 0.000 0.280 75 K C 1.168 177.606 176.600 -0.270 0.000 1.008 75 K CA 1.421 57.544 56.287 -0.274 0.000 1.050 75 K CB 0.284 32.726 32.500 -0.096 0.000 0.889 75 K HN 1.092 nan 8.250 nan 0.000 0.484 76 G N 4.100 112.708 108.800 -0.319 0.000 2.225 76 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.254 76 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.254 76 G C 1.050 175.850 174.900 -0.166 0.000 0.988 76 G CA 0.501 45.474 45.100 -0.211 0.000 0.625 76 G HN 0.722 nan 8.290 nan 0.000 0.527 77 R N -1.336 119.056 120.500 -0.180 0.000 2.257 77 R HA 0.368 4.708 4.340 -0.001 0.000 0.195 77 R C 0.114 176.550 176.300 0.226 0.000 0.921 77 R CA 0.205 56.288 56.100 -0.028 0.000 1.069 77 R CB 0.344 30.591 30.300 -0.089 0.000 1.115 77 R HN 0.250 nan 8.270 nan 0.000 0.571 78 F N 0.690 120.512 119.950 -0.214 0.000 2.450 78 F HA 0.415 4.942 4.527 -0.000 0.000 0.332 78 F C 0.193 175.879 175.800 -0.189 0.000 1.093 78 F CA -1.127 56.777 58.000 -0.161 0.000 1.003 78 F CB 1.919 40.875 39.000 -0.073 0.000 1.151 78 F HN -0.306 nan 8.300 nan 0.000 0.474 79 T N 4.381 119.019 114.554 0.141 0.000 2.841 79 T HA 0.484 4.834 4.350 -0.001 0.000 0.285 79 T C -0.487 174.388 174.700 0.292 0.000 0.991 79 T CA -0.418 61.812 62.100 0.216 0.000 0.966 79 T CB 1.657 70.580 68.868 0.091 0.000 0.962 79 T HN 0.493 nan 8.240 nan 0.000 0.438 80 I N 3.614 124.448 120.570 0.441 0.000 2.428 80 I HA 0.666 4.836 4.170 -0.001 0.000 0.296 80 I C -0.030 176.276 176.117 0.315 0.000 0.985 80 I CA 0.126 61.642 61.300 0.359 0.000 1.260 80 I CB 0.721 38.909 38.000 0.314 0.000 1.389 80 I HN 0.836 nan 8.210 nan 0.000 0.484 81 S N 6.910 122.837 115.700 0.378 0.000 2.656 81 S HA 0.737 5.207 4.470 -0.001 0.000 0.273 81 S C -1.059 173.820 174.600 0.466 0.000 1.168 81 S CA -1.077 57.329 58.200 0.344 0.000 0.817 81 S CB 2.080 65.437 63.200 0.261 0.000 1.146 81 S HN 0.882 nan 8.310 nan 0.000 0.475 82 R N 0.012 120.769 120.500 0.428 0.000 2.707 82 R HA 0.634 4.973 4.340 -0.001 0.000 0.272 82 R C -2.275 174.299 176.300 0.456 0.000 1.011 82 R CA -0.709 55.675 56.100 0.474 0.000 0.893 82 R CB 1.678 32.210 30.300 0.387 0.000 1.233 82 R HN 0.648 nan 8.270 nan 0.000 0.464 83 D N 1.443 122.130 120.400 0.478 0.000 2.440 83 D HA 0.208 4.847 4.640 -0.001 0.000 0.252 83 D C -0.377 176.097 176.300 0.290 0.000 1.180 83 D CA -0.389 53.823 54.000 0.355 0.000 0.894 83 D CB 1.241 42.258 40.800 0.362 0.000 1.111 83 D HN 0.708 nan 8.370 nan 0.000 0.544 84 N N 0.362 119.249 118.700 0.312 0.000 2.309 84 N HA -0.170 4.570 4.740 -0.001 0.000 0.182 84 N C 1.884 177.485 175.510 0.152 0.000 1.018 84 N CA 0.973 54.221 53.050 0.332 0.000 0.876 84 N CB 0.234 38.882 38.487 0.268 0.000 0.972 84 N HN 0.308 nan 8.380 nan 0.000 0.434 85 S N 0.195 115.960 115.700 0.108 0.000 2.507 85 S HA 0.028 4.498 4.470 -0.001 0.000 0.235 85 S C 1.235 175.844 174.600 0.015 0.000 0.988 85 S CA 0.661 58.893 58.200 0.054 0.000 0.944 85 S CB 0.141 63.375 63.200 0.057 0.000 0.762 85 S HN 0.189 nan 8.310 nan 0.000 0.526 86 K N 0.481 120.882 120.400 0.002 0.000 2.402 86 K HA 0.251 4.571 4.320 -0.001 0.000 0.204 86 K C -0.248 176.223 176.600 -0.214 0.000 1.056 86 K CA -0.187 56.067 56.287 -0.056 0.000 1.069 86 K CB -0.019 32.490 32.500 0.014 0.000 0.888 86 K HN 0.215 nan 8.250 nan 0.000 0.546 87 N N 1.791 120.298 118.700 -0.321 0.000 2.727 87 N HA -0.123 4.616 4.740 -0.001 0.000 0.249 87 N C -1.347 173.435 175.510 -1.214 0.000 1.048 87 N CA 1.052 53.604 53.050 -0.830 0.000 0.714 87 N CB -1.081 37.074 38.487 -0.554 0.000 0.959 87 N HN 0.133 nan 8.380 nan 0.000 0.544 88 T N 0.227 114.246 114.554 -0.890 0.000 2.881 88 T HA 0.546 4.896 4.350 -0.001 0.000 0.290 88 T C -0.401 174.045 174.700 -0.424 0.000 1.000 88 T CA -0.611 61.090 62.100 -0.664 0.000 0.978 88 T CB 2.103 70.662 68.868 -0.514 0.000 0.997 88 T HN 0.186 nan 8.240 nan 0.000 0.443 89 L N 3.825 124.872 121.223 -0.293 0.000 2.322 89 L HA 0.710 5.050 4.340 -0.001 0.000 0.279 89 L C -1.644 175.148 176.870 -0.130 0.000 1.036 89 L CA -0.305 54.527 54.840 -0.013 0.000 0.807 89 L CB 0.485 42.583 42.059 0.066 0.000 1.226 89 L HN 0.619 nan 8.230 nan 0.000 0.433 90 Y N 4.462 125.042 120.300 0.466 0.000 2.570 90 Y HA 0.712 5.262 4.550 -0.000 0.000 0.345 90 Y C -0.894 175.269 175.900 0.438 0.000 1.014 90 Y CA -0.949 57.400 58.100 0.414 0.000 1.063 90 Y CB 1.887 40.464 38.460 0.196 0.000 1.272 90 Y HN 0.497 nan 8.280 nan 0.000 0.477 91 L N 2.573 123.889 121.223 0.154 0.000 2.504 91 L HA 0.450 4.789 4.340 -0.001 0.000 0.265 91 L C -1.219 175.454 176.870 -0.328 0.000 0.975 91 L CA -0.571 54.088 54.840 -0.302 0.000 0.864 91 L CB 1.464 42.757 42.059 -1.277 0.000 1.212 91 L HN 0.656 nan 8.230 nan 0.000 0.416 92 Q N 4.810 124.506 119.800 -0.173 0.000 2.279 92 Q HA 0.605 4.945 4.340 -0.001 0.000 0.256 92 Q C -1.360 174.443 176.000 -0.328 0.000 0.937 92 Q CA 0.485 56.167 55.803 -0.202 0.000 0.933 92 Q CB 1.062 29.746 28.738 -0.090 0.000 1.189 92 Q HN 0.673 nan 8.270 nan 0.000 0.417 93 M N 4.295 123.632 119.600 -0.439 0.000 2.134 93 M HA 0.469 4.949 4.480 -0.001 0.000 0.310 93 M C -0.968 175.206 176.300 -0.209 0.000 0.966 93 M CA -0.717 54.217 55.300 -0.611 0.000 0.922 93 M CB 1.543 33.429 32.600 -1.190 0.000 1.537 93 M HN 0.503 nan 8.290 nan 0.000 0.424 94 N N 0.564 119.268 118.700 0.008 0.000 2.404 94 N HA 0.444 5.184 4.740 -0.001 0.000 0.297 94 N C -0.356 175.204 175.510 0.084 0.000 1.163 94 N CA -0.381 52.682 53.050 0.022 0.000 0.864 94 N CB 1.908 40.399 38.487 0.007 0.000 1.247 94 N HN 0.665 nan 8.380 nan 0.000 0.510 95 S N -0.178 115.546 115.700 0.040 0.000 3.706 95 S HA -0.178 4.291 4.470 -0.001 0.000 0.363 95 S C 0.131 174.778 174.600 0.079 0.000 0.999 95 S CA 0.119 58.344 58.200 0.042 0.000 1.143 95 S CB -1.546 61.668 63.200 0.024 0.000 0.902 95 S HN 0.407 nan 8.310 nan 0.000 0.476 96 L N 1.244 122.517 121.223 0.083 0.000 2.461 96 L HA 0.281 4.621 4.340 -0.001 0.000 0.272 96 L C 1.098 178.020 176.870 0.087 0.000 1.197 96 L CA 0.464 55.376 54.840 0.119 0.000 0.836 96 L CB 0.372 42.469 42.059 0.063 0.000 1.105 96 L HN 0.326 nan 8.230 nan 0.000 0.477 97 R N 1.982 122.544 120.500 0.104 0.000 2.740 97 R HA 0.467 4.806 4.340 -0.001 0.000 0.282 97 R C 0.581 176.933 176.300 0.087 0.000 0.969 97 R CA -0.461 55.681 56.100 0.071 0.000 0.918 97 R CB 1.481 31.808 30.300 0.045 0.000 1.175 97 R HN 0.721 nan 8.270 nan 0.000 0.464 98 A N 1.884 124.743 122.820 0.065 0.000 1.927 98 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 98 A C 1.285 178.922 177.584 0.087 0.000 1.185 98 A CA 1.782 53.862 52.037 0.072 0.000 0.639 98 A CB -0.344 18.683 19.000 0.045 0.000 0.820 98 A HN 0.797 nan 8.150 nan 0.000 0.451 99 E N 0.580 120.824 120.200 0.073 0.000 2.511 99 E HA -0.020 4.330 4.350 -0.001 0.000 0.196 99 E C 0.455 177.122 176.600 0.112 0.000 1.066 99 E CA 0.656 57.102 56.400 0.076 0.000 0.871 99 E CB -0.031 29.698 29.700 0.049 0.000 0.863 99 E HN 0.569 nan 8.360 nan 0.000 0.520 100 D N 0.333 120.830 120.400 0.161 0.000 2.340 100 D HA -0.013 4.626 4.640 -0.001 0.000 0.220 100 D C -0.083 176.400 176.300 0.304 0.000 1.039 100 D CA 0.324 54.491 54.000 0.277 0.000 0.866 100 D CB 0.150 41.190 40.800 0.401 0.000 0.913 100 D HN 0.035 nan 8.370 nan 0.000 0.523 101 T N 1.614 116.289 114.554 0.201 0.000 2.829 101 T HA 0.396 4.746 4.350 -0.001 0.000 0.293 101 T C 0.253 175.044 174.700 0.152 0.000 0.970 101 T CA 0.093 62.306 62.100 0.189 0.000 1.168 101 T CB 0.822 69.783 68.868 0.155 0.000 0.911 101 T HN 0.172 nan 8.240 nan 0.000 0.535 102 A N 3.064 125.984 122.820 0.168 0.000 2.522 102 A HA 0.549 4.868 4.320 -0.001 0.000 0.291 102 A C -0.987 176.630 177.584 0.055 0.000 1.039 102 A CA -0.821 51.231 52.037 0.026 0.000 0.643 102 A CB 0.714 19.589 19.000 -0.209 0.000 1.310 102 A HN 0.555 nan 8.150 nan 0.000 0.436 103 V N 1.482 121.374 119.914 -0.036 0.000 2.455 103 V HA 0.332 4.451 4.120 -0.001 0.000 0.273 103 V C -0.921 175.060 176.094 -0.187 0.000 1.045 103 V CA 0.334 62.581 62.300 -0.088 0.000 0.976 103 V CB 0.224 31.945 31.823 -0.170 0.000 0.993 103 V HN 0.634 nan 8.190 nan 0.000 0.475 104 Y N 4.670 124.887 120.300 -0.138 0.000 2.328 104 Y HA 0.505 5.055 4.550 -0.000 0.000 0.337 104 Y C -0.196 175.733 175.900 0.049 0.000 1.008 104 Y CA -0.506 57.607 58.100 0.023 0.000 1.129 104 Y CB 1.127 39.598 38.460 0.019 0.000 1.185 104 Y HN 0.526 nan 8.280 nan 0.000 0.476 105 Y N 2.403 122.974 120.300 0.452 0.000 2.341 105 Y HA 0.442 4.992 4.550 -0.001 0.000 0.337 105 Y C 0.346 176.440 175.900 0.324 0.000 1.014 105 Y CA -1.105 57.244 58.100 0.415 0.000 1.111 105 Y CB 1.040 39.790 38.460 0.483 0.000 1.194 105 Y HN 0.704 nan 8.280 nan 0.000 0.462 106 c N 1.272 119.996 118.600 0.206 0.000 2.398 106 c HA 0.992 5.561 4.570 -0.001 0.000 0.364 106 c C 0.027 173.968 174.090 -0.249 0.000 1.219 106 c CA -0.664 55.451 56.329 -0.357 0.000 2.312 106 c CB 0.126 42.131 42.510 -0.841 0.000 2.428 106 c HN 0.995 nan 8.230 nan 0.000 0.564 107 A N 2.601 125.164 122.820 -0.429 0.000 2.547 107 A HA 0.739 5.058 4.320 -0.001 0.000 0.297 107 A C -0.675 176.720 177.584 -0.314 0.000 1.056 107 A CA -0.530 51.151 52.037 -0.594 0.000 0.688 107 A CB 1.126 19.266 19.000 -1.433 0.000 1.282 107 A HN 0.966 nan 8.150 nan 0.000 0.400 108 R N 1.646 121.988 120.500 -0.264 0.000 2.298 108 R HA 0.315 4.655 4.340 -0.001 0.000 0.310 108 R C -1.625 174.621 176.300 -0.090 0.000 1.068 108 R CA -0.259 55.730 56.100 -0.185 0.000 0.957 108 R CB 0.252 30.307 30.300 -0.409 0.000 1.003 108 R HN 0.622 nan 8.270 nan 0.000 0.454 109 F N 3.653 123.462 119.950 -0.236 0.000 2.391 109 F HA 0.396 4.922 4.527 -0.001 0.000 0.359 109 F C 0.176 175.813 175.800 -0.271 0.000 1.122 109 F CA -0.526 57.258 58.000 -0.359 0.000 1.120 109 F CB 1.468 40.031 39.000 -0.728 0.000 1.142 109 F HN 0.643 nan 8.300 nan 0.000 0.483 110 A N 4.629 126.950 122.820 -0.831 0.000 2.390 110 A HA 0.530 4.850 4.320 -0.001 0.000 0.232 110 A C 1.440 178.570 177.584 -0.758 0.000 1.233 110 A CA 0.354 52.019 52.037 -0.620 0.000 0.907 110 A CB -1.088 17.721 19.000 -0.318 0.000 0.967 110 A HN 1.445 nan 8.150 nan 0.000 0.512 111 G N -0.094 107.737 108.800 -1.616 0.000 2.596 111 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.295 111 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.295 111 G C 1.374 176.049 174.900 -0.376 0.000 1.240 111 G CA 0.359 44.840 45.100 -1.032 0.000 0.985 111 G HN 1.338 nan 8.290 nan 0.000 0.555 112 G N -0.769 107.943 108.800 -0.148 0.000 2.501 112 G HA2 0.077 4.036 3.960 -0.001 0.000 0.220 112 G HA3 0.077 4.036 3.960 -0.001 0.000 0.220 112 G C 0.833 175.628 174.900 -0.174 0.000 1.114 112 G CA 1.272 46.295 45.100 -0.128 0.000 0.757 112 G HN 0.522 nan 8.290 nan 0.000 0.559 135 A N -0.003 122.646 122.820 -0.286 0.000 5.584 135 A HA -0.242 4.077 4.320 -0.001 0.000 0.303 135 A C 0.183 177.571 177.584 -0.326 0.000 1.923 135 A CA 1.344 53.184 52.037 -0.330 0.000 0.717 135 A CB -1.296 17.624 19.000 -0.133 0.000 1.281 135 A HN 1.200 nan 8.150 nan 0.000 0.379 136 Y N 2.019 122.313 120.300 -0.009 0.000 2.636 136 Y HA 0.328 4.878 4.550 -0.001 0.000 0.341 136 Y C 1.328 177.178 175.900 -0.083 0.000 1.169 136 Y CA 0.060 58.059 58.100 -0.168 0.000 1.498 136 Y CB 0.145 38.428 38.460 -0.295 0.000 1.362 136 Y HN 0.609 nan 8.280 nan 0.000 0.494 137 D N -0.417 119.969 120.400 -0.024 0.000 2.354 137 D HA 0.041 4.681 4.640 -0.001 0.000 0.209 137 D C -0.097 176.215 176.300 0.020 0.000 1.015 137 D CA 0.501 54.513 54.000 0.019 0.000 0.867 137 D CB 0.249 41.015 40.800 -0.057 0.000 0.933 137 D HN 0.154 nan 8.370 nan 0.000 0.520 138 V N 0.228 120.074 119.914 -0.113 0.000 2.656 138 V HA 0.492 4.611 4.120 -0.001 0.000 0.307 138 V C -1.311 174.699 176.094 -0.141 0.000 1.051 138 V CA -0.957 61.304 62.300 -0.066 0.000 0.893 138 V CB 1.792 33.496 31.823 -0.199 0.000 0.999 138 V HN 0.014 nan 8.190 nan 0.000 0.426 139 W N 1.588 122.893 121.300 0.009 0.000 2.819 139 W HA 0.758 5.417 4.660 -0.000 0.000 0.337 139 W C 0.597 177.164 176.519 0.080 0.000 1.077 139 W CA -0.367 56.992 57.345 0.023 0.000 1.226 139 W CB 2.005 31.449 29.460 -0.028 0.000 1.419 139 W HN 0.826 nan 8.180 nan 0.000 0.502 140 G N 0.725 109.740 108.800 0.359 0.000 2.535 140 G HA2 0.232 4.191 3.960 -0.001 0.000 0.282 140 G HA3 0.232 4.191 3.960 -0.001 0.000 0.282 140 G C 0.500 175.630 174.900 0.383 0.000 1.350 140 G CA -0.364 44.911 45.100 0.292 0.000 1.039 140 G HN 0.563 nan 8.290 nan 0.000 0.509 141 Q N -0.723 119.241 119.800 0.274 0.000 2.425 141 Q HA 0.324 4.664 4.340 -0.001 0.000 0.204 141 Q C 0.758 176.888 176.000 0.217 0.000 0.933 141 Q CA 0.802 56.760 55.803 0.258 0.000 0.939 141 Q CB 0.103 28.930 28.738 0.149 0.000 1.044 141 Q HN 1.607 nan 8.270 nan 0.000 0.513 142 G N 0.510 109.384 108.800 0.122 0.000 2.712 142 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.686 142 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.686 142 G C -1.019 173.829 174.900 -0.088 0.000 1.181 142 G CA -0.163 44.759 45.100 -0.297 0.000 0.762 142 G HN 0.287 nan 8.290 nan 0.000 0.641 143 T N 1.503 116.032 114.554 -0.041 0.000 2.916 143 T HA 0.620 4.970 4.350 -0.001 0.000 0.298 143 T C -0.283 174.437 174.700 0.034 0.000 1.031 143 T CA -0.664 61.447 62.100 0.019 0.000 0.993 143 T CB 1.250 70.153 68.868 0.057 0.000 1.045 143 T HN 1.097 nan 8.240 nan 0.000 0.454 144 L N 5.715 126.947 121.223 0.016 0.000 2.289 144 L HA 0.710 5.050 4.340 -0.001 0.000 0.285 144 L C -0.990 175.910 176.870 0.049 0.000 1.049 144 L CA -0.637 54.229 54.840 0.044 0.000 0.804 144 L CB 1.327 43.395 42.059 0.014 0.000 1.195 144 L HN 0.474 nan 8.230 nan 0.000 0.428 145 V N 4.082 124.070 119.914 0.125 0.000 2.384 145 V HA 0.381 4.501 4.120 -0.001 0.000 0.287 145 V C 0.006 176.166 176.094 0.110 0.000 1.020 145 V CA -0.379 61.963 62.300 0.071 0.000 0.850 145 V CB 1.947 33.775 31.823 0.008 0.000 0.987 145 V HN 0.820 nan 8.190 nan 0.000 0.436 146 T N 4.714 119.310 114.554 0.071 0.000 2.779 146 T HA 0.574 4.923 4.350 -0.001 0.000 0.280 146 T C -0.427 174.347 174.700 0.122 0.000 0.987 146 T CA -0.411 61.755 62.100 0.110 0.000 0.966 146 T CB 1.591 70.507 68.868 0.080 0.000 0.933 146 T HN 0.309 nan 8.240 nan 0.000 0.442 147 V N 3.151 123.153 119.914 0.147 0.000 2.349 147 V HA 0.765 4.884 4.120 -0.001 0.000 0.284 147 V C -0.147 176.033 176.094 0.144 0.000 1.014 147 V CA -0.518 61.858 62.300 0.127 0.000 0.826 147 V CB 1.170 33.055 31.823 0.103 0.000 1.009 147 V HN 0.942 nan 8.190 nan 0.000 0.431 148 S N 2.689 118.484 115.700 0.159 0.000 2.537 148 S HA 0.342 4.811 4.470 -0.001 0.000 0.271 148 S C 0.836 175.457 174.600 0.036 0.000 1.148 148 S CA 0.148 58.411 58.200 0.105 0.000 0.868 148 S CB 2.160 65.471 63.200 0.185 0.000 1.115 148 S HN 0.962 nan 8.310 nan 0.000 0.461 149 S N 2.442 118.116 115.700 -0.043 0.000 2.603 149 S HA 0.297 4.767 4.470 -0.001 0.000 0.229 149 S C 0.859 175.390 174.600 -0.115 0.000 0.972 149 S CA 0.285 58.451 58.200 -0.056 0.000 0.935 149 S CB -0.445 62.719 63.200 -0.060 0.000 0.769 149 S HN 1.206 nan 8.310 nan 0.000 0.536 150 A N 1.725 124.384 122.820 -0.267 0.000 2.409 150 A HA 0.598 4.918 4.320 -0.001 0.000 0.262 150 A C 0.440 177.902 177.584 -0.203 0.000 1.113 150 A CA -0.497 51.271 52.037 -0.448 0.000 0.790 150 A CB 0.252 18.593 19.000 -1.099 0.000 1.046 150 A HN 0.362 nan 8.150 nan 0.000 0.496 151 S N 1.332 116.992 115.700 -0.067 0.000 2.565 151 S HA 0.282 4.751 4.470 -0.001 0.000 0.276 151 S C 0.535 175.279 174.600 0.241 0.000 1.326 151 S CA -0.296 57.960 58.200 0.092 0.000 1.045 151 S CB 0.634 63.864 63.200 0.050 0.000 0.918 151 S HN 0.749 nan 8.310 nan 0.000 0.505 152 T N 3.900 118.634 114.554 0.300 0.000 2.871 152 T HA 0.133 4.483 4.350 -0.001 0.000 0.296 152 T C 0.119 174.994 174.700 0.292 0.000 0.998 152 T CA 0.474 62.783 62.100 0.349 0.000 1.162 152 T CB -0.175 68.822 68.868 0.215 0.000 0.947 152 T HN 0.491 nan 8.240 nan 0.000 0.536 153 K N 2.115 122.733 120.400 0.364 0.000 2.535 153 K HA 0.534 4.853 4.320 -0.001 0.000 0.251 153 K C 0.148 176.863 176.600 0.191 0.000 0.942 153 K CA -0.744 55.687 56.287 0.239 0.000 0.798 153 K CB 1.632 34.230 32.500 0.162 0.000 1.267 153 K HN 0.707 nan 8.250 nan 0.000 0.434 154 G N 3.365 112.261 108.800 0.160 0.000 2.572 154 G HA2 0.380 4.340 3.960 -0.001 0.000 0.261 154 G HA3 0.380 4.340 3.960 -0.001 0.000 0.261 154 G C -2.477 172.398 174.900 -0.042 0.000 1.197 154 G CA -0.950 44.184 45.100 0.057 0.000 0.870 154 G HN 0.431 nan 8.290 nan 0.000 0.548 155 P HA 0.340 nan 4.420 nan 0.000 0.280 155 P C -0.593 176.648 177.300 -0.099 0.000 1.272 155 P CA -0.582 62.488 63.100 -0.049 0.000 0.819 155 P CB 1.554 33.176 31.700 -0.130 0.000 1.122 156 S N -0.458 115.158 115.700 -0.141 0.000 2.541 156 S HA 0.484 4.954 4.470 -0.001 0.000 0.283 156 S C -0.173 174.092 174.600 -0.559 0.000 1.196 156 S CA -0.625 57.351 58.200 -0.373 0.000 1.062 156 S CB 0.806 63.749 63.200 -0.429 0.000 1.009 156 S HN 0.208 nan 8.310 nan 0.000 0.502 157 V N 3.481 123.005 119.914 -0.649 0.000 2.409 157 V HA 0.554 4.673 4.120 -0.001 0.000 0.291 157 V C -1.230 174.524 176.094 -0.567 0.000 1.020 157 V CA -0.620 61.387 62.300 -0.489 0.000 0.848 157 V CB 0.526 32.196 31.823 -0.254 0.000 0.990 157 V HN 0.743 nan 8.190 nan 0.000 0.430 158 F N 5.500 125.468 119.950 0.030 0.000 2.532 158 F HA 0.666 5.193 4.527 -0.000 0.000 0.321 158 F C -2.150 173.683 175.800 0.056 0.000 1.089 158 F CA -2.994 55.030 58.000 0.040 0.000 0.926 158 F CB 1.871 40.896 39.000 0.042 0.000 1.168 158 F HN 0.278 nan 8.300 nan 0.000 0.459 159 P HA 0.173 nan 4.420 nan 0.000 0.271 159 P C -0.765 176.646 177.300 0.184 0.000 1.218 159 P CA -0.065 63.150 63.100 0.192 0.000 0.780 159 P CB 1.111 32.907 31.700 0.160 0.000 0.901 160 L N 1.891 123.223 121.223 0.182 0.000 2.371 160 L HA 0.404 4.744 4.340 -0.001 0.000 0.262 160 L C 0.764 177.701 176.870 0.112 0.000 1.054 160 L CA -0.859 54.067 54.840 0.143 0.000 0.924 160 L CB 0.630 42.783 42.059 0.158 0.000 1.295 160 L HN 0.372 nan 8.230 nan 0.000 0.441 161 A N 4.787 127.660 122.820 0.089 0.000 2.488 161 A HA 0.498 4.818 4.320 -0.001 0.000 0.249 161 A C -1.837 175.770 177.584 0.039 0.000 1.083 161 A CA -0.837 51.241 52.037 0.069 0.000 0.768 161 A CB -0.391 18.646 19.000 0.062 0.000 1.017 161 A HN 0.402 nan 8.150 nan 0.000 0.496 171 T N 1.558 116.105 114.554 -0.013 0.000 2.767 171 T HA 0.730 5.080 4.350 -0.001 0.000 0.284 171 T C 0.221 174.903 174.700 -0.031 0.000 0.973 171 T CA 0.331 62.416 62.100 -0.024 0.000 0.996 171 T CB 1.895 70.750 68.868 -0.022 0.000 0.927 171 T HN 0.653 nan 8.240 nan 0.000 0.456 172 A N 2.372 125.161 122.820 -0.051 0.000 2.322 172 A HA 0.958 5.278 4.320 -0.001 0.000 0.327 172 A C -0.395 177.132 177.584 -0.095 0.000 1.134 172 A CA -0.887 51.113 52.037 -0.062 0.000 0.831 172 A CB 1.094 20.055 19.000 -0.065 0.000 1.288 172 A HN 1.021 nan 8.150 nan 0.000 0.472 173 A N 0.314 123.084 122.820 -0.084 0.000 2.386 173 A HA 0.779 5.099 4.320 -0.001 0.000 0.311 173 A C -0.722 176.797 177.584 -0.108 0.000 1.068 173 A CA -0.438 51.537 52.037 -0.104 0.000 0.743 173 A CB 0.804 19.781 19.000 -0.039 0.000 1.258 173 A HN 1.923 nan 8.150 nan 0.000 0.429 174 L N -0.592 120.529 121.223 -0.171 0.000 2.397 174 L HA 1.106 5.446 4.340 -0.001 0.000 0.251 174 L C 0.094 176.930 176.870 -0.056 0.000 1.064 174 L CA -0.158 54.613 54.840 -0.115 0.000 0.859 174 L CB 1.519 43.464 42.059 -0.191 0.000 1.468 174 L HN 1.369 nan 8.230 nan 0.000 0.411 175 G N -1.518 107.374 108.800 0.152 0.000 2.490 175 G HA2 0.550 4.510 3.960 -0.001 0.000 0.308 175 G HA3 0.550 4.510 3.960 -0.001 0.000 0.308 175 G C -2.089 173.101 174.900 0.483 0.000 1.286 175 G CA -0.365 44.966 45.100 0.385 0.000 0.825 175 G HN 0.799 nan 8.290 nan 0.000 0.479 176 c N -0.415 118.433 118.600 0.413 0.000 2.535 176 c HA 0.681 5.250 4.570 -0.001 0.000 0.319 176 c C -0.538 173.660 174.090 0.181 0.000 1.171 176 c CA -0.563 55.891 56.329 0.209 0.000 1.394 176 c CB 0.668 43.179 42.510 0.002 0.000 1.990 176 c HN 0.825 nan 8.230 nan 0.000 0.466 177 L N 4.814 126.140 121.223 0.172 0.000 2.265 177 L HA 0.685 5.024 4.340 -0.001 0.000 0.289 177 L C -0.618 176.324 176.870 0.119 0.000 1.033 177 L CA 0.250 55.200 54.840 0.184 0.000 0.814 177 L CB 0.963 43.167 42.059 0.242 0.000 1.203 177 L HN 0.501 nan 8.230 nan 0.000 0.423 178 V N 5.752 125.731 119.914 0.110 0.000 2.304 178 V HA 0.419 4.538 4.120 -0.001 0.000 0.269 178 V C 0.070 176.286 176.094 0.203 0.000 1.036 178 V CA -0.560 61.774 62.300 0.055 0.000 0.840 178 V CB 0.646 32.450 31.823 -0.032 0.000 1.036 178 V HN 0.794 nan 8.190 nan 0.000 0.466 179 K N 3.177 123.673 120.400 0.160 0.000 2.259 179 K HA 0.490 4.810 4.320 -0.001 0.000 0.249 179 K C -0.517 176.193 176.600 0.183 0.000 0.942 179 K CA -0.459 55.951 56.287 0.206 0.000 0.816 179 K CB 1.160 33.799 32.500 0.232 0.000 1.155 179 K HN 0.536 nan 8.250 nan 0.000 0.428 180 D N 2.253 122.726 120.400 0.122 0.000 2.746 180 D HA -0.219 4.421 4.640 -0.001 0.000 0.241 180 D C -1.139 175.213 176.300 0.086 0.000 1.140 180 D CA 1.319 55.349 54.000 0.050 0.000 0.707 180 D CB -1.478 39.359 40.800 0.061 0.000 1.034 180 D HN 0.523 nan 8.370 nan 0.000 0.423 181 Y N -1.494 118.828 120.300 0.035 0.000 2.621 181 Y HA 0.825 5.375 4.550 -0.001 0.000 0.334 181 Y C -0.555 175.474 175.900 0.215 0.000 1.074 181 Y CA -1.689 56.376 58.100 -0.059 0.000 1.149 181 Y CB 1.539 39.767 38.460 -0.386 0.000 1.302 181 Y HN -0.015 nan 8.280 nan 0.000 0.501 182 F N 1.954 121.997 119.950 0.154 0.000 2.714 182 F HA 0.483 5.010 4.527 -0.001 0.000 0.313 182 F C -3.040 172.994 175.800 0.390 0.000 1.104 182 F CA -1.702 56.461 58.000 0.272 0.000 1.005 182 F CB 1.852 40.928 39.000 0.127 0.000 1.268 182 F HN 0.457 nan 8.300 nan 0.000 0.449 183 P HA 0.208 nan 4.420 nan 0.000 0.328 183 P C -0.870 176.406 177.300 -0.040 0.000 1.305 183 P CA -0.107 62.542 63.100 -0.751 0.000 0.745 183 P CB 0.948 32.169 31.700 -0.798 0.000 1.462 184 E N 0.022 120.078 120.200 -0.241 0.000 2.392 184 E HA 0.230 4.579 4.350 -0.001 0.000 0.259 184 E C -1.764 174.794 176.600 -0.070 0.000 1.108 184 E CA -0.816 55.491 56.400 -0.155 0.000 0.916 184 E CB -0.163 29.296 29.700 -0.400 0.000 0.989 184 E HN 0.435 nan 8.360 nan 0.000 0.432 185 P HA 0.387 nan 4.420 nan 0.000 0.310 185 P C -1.213 176.097 177.300 0.017 0.000 1.292 185 P CA -0.667 62.427 63.100 -0.009 0.000 0.861 185 P CB 1.438 33.107 31.700 -0.050 0.000 1.337 186 V N -0.361 119.496 119.914 -0.095 0.000 2.823 186 V HA 0.632 4.752 4.120 -0.001 0.000 0.312 186 V C -0.546 175.472 176.094 -0.127 0.000 1.072 186 V CA -0.414 61.778 62.300 -0.180 0.000 0.937 186 V CB 2.018 33.518 31.823 -0.537 0.000 1.013 186 V HN 0.899 nan 8.190 nan 0.000 0.430 187 T N 2.908 117.397 114.554 -0.110 0.000 2.855 187 T HA 0.818 5.168 4.350 -0.001 0.000 0.281 187 T C -0.868 173.767 174.700 -0.107 0.000 1.007 187 T CA -0.673 61.376 62.100 -0.085 0.000 1.009 187 T CB 1.590 70.419 68.868 -0.065 0.000 0.983 187 T HN 0.555 nan 8.240 nan 0.000 0.455 188 V N 2.653 122.514 119.914 -0.089 0.000 2.588 188 V HA 0.769 4.889 4.120 -0.001 0.000 0.304 188 V C 0.059 176.083 176.094 -0.117 0.000 1.042 188 V CA -0.788 61.429 62.300 -0.137 0.000 0.877 188 V CB 1.570 33.323 31.823 -0.117 0.000 0.996 188 V HN 1.293 nan 8.190 nan 0.000 0.425 189 S N 2.368 117.947 115.700 -0.202 0.000 2.704 189 S HA 0.842 5.312 4.470 -0.001 0.000 0.296 189 S C -1.739 172.682 174.600 -0.298 0.000 1.138 189 S CA -0.847 57.289 58.200 -0.107 0.000 0.875 189 S CB 1.937 65.116 63.200 -0.035 0.000 1.151 189 S HN 0.526 nan 8.310 nan 0.000 0.500 190 W N 0.580 121.887 121.300 0.011 0.000 2.656 190 W HA 0.561 5.220 4.660 -0.000 0.000 0.327 190 W C -0.011 176.526 176.519 0.030 0.000 1.041 190 W CA -0.315 57.051 57.345 0.035 0.000 1.229 190 W CB 0.677 30.169 29.460 0.054 0.000 1.397 190 W HN 0.973 nan 8.180 nan 0.000 0.479 191 N N 2.502 121.335 118.700 0.221 0.000 2.714 191 N HA -0.264 4.476 4.740 -0.001 0.000 0.252 191 N C 0.078 175.629 175.510 0.069 0.000 1.014 191 N CA 0.864 53.988 53.050 0.125 0.000 0.735 191 N CB -0.832 37.734 38.487 0.132 0.000 0.924 191 N HN 0.523 nan 8.380 nan 0.000 0.540 192 S N -1.954 113.765 115.700 0.032 0.000 3.641 192 S HA -0.182 4.288 4.470 -0.001 0.000 0.346 192 S C 1.377 175.992 174.600 0.026 0.000 1.074 192 S CA 1.573 59.779 58.200 0.010 0.000 1.026 192 S CB -1.511 61.691 63.200 0.003 0.000 0.908 192 S HN 1.269 nan 8.310 nan 0.000 0.479 193 G N -0.609 108.223 108.800 0.054 0.000 2.195 193 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.246 193 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.246 193 G C 0.834 175.773 174.900 0.065 0.000 0.984 193 G CA 0.874 46.009 45.100 0.059 0.000 0.633 193 G HN 1.685 nan 8.290 nan 0.000 0.525 194 A N -0.872 121.988 122.820 0.068 0.000 2.066 194 A HA 0.563 4.883 4.320 -0.001 0.000 0.218 194 A C 1.191 178.816 177.584 0.068 0.000 1.157 194 A CA 1.599 53.668 52.037 0.053 0.000 0.670 194 A CB 0.063 19.086 19.000 0.040 0.000 0.804 194 A HN 1.271 nan 8.150 nan 0.000 0.453 195 L N 1.163 122.457 121.223 0.117 0.000 2.264 195 L HA 0.445 4.785 4.340 -0.001 0.000 0.287 195 L C 0.985 177.910 176.870 0.092 0.000 1.039 195 L CA 0.879 55.786 54.840 0.111 0.000 0.829 195 L CB 1.117 43.280 42.059 0.173 0.000 1.211 195 L HN 0.281 nan 8.230 nan 0.000 0.427 196 T N -0.813 113.758 114.554 0.028 0.000 2.989 196 T HA 0.153 4.503 4.350 -0.001 0.000 0.250 196 T C 0.817 175.479 174.700 -0.064 0.000 0.981 196 T CA 0.494 62.595 62.100 0.003 0.000 0.980 196 T CB -0.117 68.755 68.868 0.006 0.000 1.133 196 T HN 0.514 nan 8.240 nan 0.000 0.489 197 S N 0.769 116.429 115.700 -0.066 0.000 2.531 197 S HA 0.457 4.927 4.470 -0.001 0.000 0.279 197 S C 1.629 176.135 174.600 -0.158 0.000 1.305 197 S CA 0.580 58.723 58.200 -0.096 0.000 1.058 197 S CB -0.271 62.893 63.200 -0.061 0.000 0.899 197 S HN 1.492 nan 8.310 nan 0.000 0.493 198 G N 2.773 111.447 108.800 -0.210 0.000 2.184 198 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.264 198 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.264 198 G C 0.147 174.798 174.900 -0.415 0.000 0.975 198 G CA 0.204 45.133 45.100 -0.283 0.000 0.642 198 G HN 1.101 nan 8.290 nan 0.000 0.536 199 V N 2.498 122.185 119.914 -0.379 0.000 2.555 199 V HA 0.442 4.562 4.120 -0.001 0.000 0.286 199 V C 0.250 176.083 176.094 -0.436 0.000 1.044 199 V CA -0.276 61.815 62.300 -0.348 0.000 1.026 199 V CB 1.175 32.903 31.823 -0.159 0.000 0.981 199 V HN 0.361 nan 8.190 nan 0.000 0.480 200 H N 2.350 121.332 119.070 -0.146 0.000 2.906 200 H HA 0.330 4.886 4.556 -0.001 0.000 0.324 200 H C -0.320 174.854 175.328 -0.257 0.000 0.973 200 H CA -0.461 55.430 56.048 -0.262 0.000 1.321 200 H CB 1.783 31.264 29.762 -0.468 0.000 1.535 200 H HN 0.527 nan 8.280 nan 0.000 0.518 201 T N 5.034 119.564 114.554 -0.040 0.000 2.733 201 T HA 0.234 4.584 4.350 -0.001 0.000 0.294 201 T C 0.525 175.196 174.700 -0.049 0.000 0.956 201 T CA -0.391 61.725 62.100 0.026 0.000 0.987 201 T CB -0.115 68.803 68.868 0.084 0.000 0.920 201 T HN 0.192 nan 8.240 nan 0.000 0.470 202 F N 4.278 124.306 119.950 0.129 0.000 2.459 202 F HA 0.300 4.827 4.527 -0.001 0.000 0.346 202 F C -1.512 174.345 175.800 0.095 0.000 1.128 202 F CA -2.142 55.917 58.000 0.098 0.000 1.268 202 F CB 0.136 39.189 39.000 0.089 0.000 1.161 202 F HN 0.355 nan 8.300 nan 0.000 0.583 203 P HA 0.063 nan 4.420 nan 0.000 0.266 203 P C -0.843 176.587 177.300 0.217 0.000 1.195 203 P CA -0.203 63.011 63.100 0.189 0.000 0.768 203 P CB 0.387 32.183 31.700 0.159 0.000 0.838 204 A N 2.784 125.720 122.820 0.194 0.000 2.425 204 A HA 0.349 4.668 4.320 -0.001 0.000 0.242 204 A C -0.165 177.575 177.584 0.261 0.000 1.077 204 A CA -0.055 52.133 52.037 0.251 0.000 0.781 204 A CB 0.047 19.200 19.000 0.254 0.000 1.020 204 A HN 0.380 nan 8.150 nan 0.000 0.494 205 V N 2.217 122.291 119.914 0.265 0.000 2.555 205 V HA 0.319 4.439 4.120 -0.001 0.000 0.302 205 V C -0.303 175.893 176.094 0.169 0.000 1.038 205 V CA -0.597 61.822 62.300 0.197 0.000 0.887 205 V CB 1.470 33.355 31.823 0.103 0.000 0.991 205 V HN 0.799 nan 8.190 nan 0.000 0.434 206 L N 5.207 126.457 121.223 0.046 0.000 2.315 206 L HA 0.367 4.706 4.340 -0.001 0.000 0.283 206 L C 0.412 177.179 176.870 -0.171 0.000 1.089 206 L CA 0.678 55.338 54.840 -0.300 0.000 0.833 206 L CB 0.619 42.456 42.059 -0.370 0.000 1.170 206 L HN 0.725 nan 8.230 nan 0.000 0.442 207 Q N 1.830 121.524 119.800 -0.176 0.000 2.407 207 Q HA 0.175 4.515 4.340 -0.001 0.000 0.214 207 Q C 1.270 177.202 176.000 -0.113 0.000 1.043 207 Q CA 0.351 56.092 55.803 -0.104 0.000 0.983 207 Q CB 0.578 29.269 28.738 -0.079 0.000 1.211 207 Q HN 0.798 nan 8.270 nan 0.000 0.564 208 S N -0.971 114.682 115.700 -0.078 0.000 2.547 208 S HA -0.132 4.338 4.470 -0.001 0.000 0.235 208 S C 1.620 176.168 174.600 -0.087 0.000 0.980 208 S CA 0.957 59.113 58.200 -0.073 0.000 0.941 208 S CB -0.285 62.885 63.200 -0.050 0.000 0.763 208 S HN 0.620 nan 8.310 nan 0.000 0.532 209 S N 0.370 116.010 115.700 -0.101 0.000 2.527 209 S HA 0.402 4.871 4.470 -0.001 0.000 0.222 209 S C 1.750 176.249 174.600 -0.169 0.000 0.985 209 S CA 0.566 58.698 58.200 -0.113 0.000 0.921 209 S CB -0.676 62.467 63.200 -0.095 0.000 0.772 209 S HN 1.392 nan 8.310 nan 0.000 0.529 210 G N 0.631 109.307 108.800 -0.206 0.000 2.199 210 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.254 210 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.254 210 G C -0.061 174.608 174.900 -0.385 0.000 0.982 210 G CA 0.303 45.226 45.100 -0.295 0.000 0.632 210 G HN 0.539 nan 8.290 nan 0.000 0.529 211 L N -0.064 120.984 121.223 -0.292 0.000 2.360 211 L HA 0.681 5.021 4.340 -0.001 0.000 0.271 211 L C 0.642 177.317 176.870 -0.325 0.000 1.057 211 L CA -1.467 53.232 54.840 -0.235 0.000 0.803 211 L CB 0.732 42.712 42.059 -0.133 0.000 1.207 211 L HN 0.077 nan 8.230 nan 0.000 0.445 212 Y N 0.105 120.208 120.300 -0.328 0.000 2.316 212 Y HA 0.408 4.958 4.550 -0.001 0.000 0.324 212 Y C 0.557 176.168 175.900 -0.481 0.000 1.267 212 Y CA 0.071 57.879 58.100 -0.486 0.000 1.311 212 Y CB 1.689 39.670 38.460 -0.799 0.000 1.267 212 Y HN 0.445 nan 8.280 nan 0.000 0.516 213 S N 2.497 118.221 115.700 0.041 0.000 2.546 213 S HA 0.782 5.252 4.470 -0.001 0.000 0.274 213 S C -1.636 173.145 174.600 0.301 0.000 1.121 213 S CA -0.788 57.538 58.200 0.209 0.000 0.887 213 S CB 0.879 64.158 63.200 0.132 0.000 1.094 213 S HN 0.653 nan 8.310 nan 0.000 0.474 214 L N 1.270 122.694 121.223 0.335 0.000 2.469 214 L HA 0.849 5.189 4.340 -0.001 0.000 0.256 214 L C -1.288 175.725 176.870 0.239 0.000 1.006 214 L CA -0.449 54.557 54.840 0.278 0.000 0.832 214 L CB 1.977 44.209 42.059 0.288 0.000 1.421 214 L HN 0.600 nan 8.230 nan 0.000 0.410 215 S N 1.003 116.868 115.700 0.276 0.000 2.532 215 S HA 0.598 5.068 4.470 -0.001 0.000 0.301 215 S C -0.870 173.962 174.600 0.386 0.000 1.083 215 S CA -0.459 57.919 58.200 0.297 0.000 1.025 215 S CB 1.821 65.177 63.200 0.260 0.000 1.056 215 S HN 0.644 nan 8.310 nan 0.000 0.494 216 S N 2.048 117.954 115.700 0.344 0.000 2.478 216 S HA 0.711 5.181 4.470 -0.001 0.000 0.312 216 S C -0.656 174.232 174.600 0.480 0.000 1.094 216 S CA -0.620 57.818 58.200 0.395 0.000 1.081 216 S CB 0.278 63.718 63.200 0.399 0.000 1.007 216 S HN 0.680 nan 8.310 nan 0.000 0.475 217 V N 2.792 122.892 119.914 0.310 0.000 2.914 217 V HA 0.943 5.062 4.120 -0.001 0.000 0.314 217 V C -1.018 174.986 176.094 -0.149 0.000 1.084 217 V CA -0.736 61.643 62.300 0.132 0.000 0.963 217 V CB 1.735 33.685 31.823 0.212 0.000 1.025 217 V HN 0.564 nan 8.190 nan 0.000 0.432 218 V N 2.319 121.999 119.914 -0.390 0.000 2.577 218 V HA 0.614 4.734 4.120 -0.001 0.000 0.303 218 V C 0.301 176.180 176.094 -0.359 0.000 1.042 218 V CA -0.028 61.963 62.300 -0.514 0.000 0.872 218 V CB 1.762 33.039 31.823 -0.909 0.000 0.998 218 V HN 1.166 nan 8.190 nan 0.000 0.423 219 T N 1.940 116.347 114.554 -0.245 0.000 2.845 219 T HA 0.783 5.132 4.350 -0.001 0.000 0.288 219 T C -0.224 174.353 174.700 -0.205 0.000 0.980 219 T CA -0.555 61.437 62.100 -0.181 0.000 1.071 219 T CB 1.514 70.328 68.868 -0.090 0.000 0.941 219 T HN 1.061 nan 8.240 nan 0.000 0.487 220 V N -0.847 118.946 119.914 -0.201 0.000 3.130 220 V HA 0.802 4.921 4.120 -0.001 0.000 0.310 220 V C -3.202 172.843 176.094 -0.081 0.000 1.158 220 V CA -3.415 58.790 62.300 -0.158 0.000 1.029 220 V CB 1.554 33.223 31.823 -0.257 0.000 1.057 220 V HN 0.625 nan 8.190 nan 0.000 0.436 221 P HA 0.296 nan 4.420 nan 0.000 0.271 221 P C 0.746 178.048 177.300 0.003 0.000 1.220 221 P CA 0.167 63.262 63.100 -0.008 0.000 0.768 221 P CB 1.009 32.715 31.700 0.010 0.000 0.848 222 S N 1.618 117.317 115.700 -0.003 0.000 2.419 222 S HA -0.187 4.283 4.470 -0.001 0.000 0.235 222 S C 1.859 176.475 174.600 0.027 0.000 1.019 222 S CA 1.781 59.985 58.200 0.006 0.000 0.982 222 S CB -0.896 62.306 63.200 0.003 0.000 0.789 222 S HN 0.678 nan 8.310 nan 0.000 0.490 223 S N 1.832 117.547 115.700 0.026 0.000 2.419 223 S HA -0.049 4.421 4.470 -0.001 0.000 0.233 223 S C 1.734 176.361 174.600 0.045 0.000 1.016 223 S CA 1.174 59.392 58.200 0.029 0.000 0.974 223 S CB -0.516 62.696 63.200 0.021 0.000 0.786 223 S HN 0.416 nan 8.310 nan 0.000 0.492 224 S N 1.585 117.326 115.700 0.069 0.000 2.527 224 S HA 0.303 4.772 4.470 -0.001 0.000 0.222 224 S C 0.579 175.266 174.600 0.145 0.000 0.985 224 S CA -0.077 58.182 58.200 0.099 0.000 0.921 224 S CB -0.523 62.764 63.200 0.145 0.000 0.772 224 S HN 0.476 nan 8.310 nan 0.000 0.529 225 L N 1.789 123.098 121.223 0.143 0.000 2.513 225 L HA 0.291 4.631 4.340 -0.001 0.000 0.272 225 L C 1.597 178.523 176.870 0.093 0.000 1.187 225 L CA 0.344 55.273 54.840 0.150 0.000 0.895 225 L CB -0.280 41.834 42.059 0.091 0.000 1.147 225 L HN 0.407 nan 8.230 nan 0.000 0.483 226 G N 1.905 110.759 108.800 0.090 0.000 2.284 226 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.247 226 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.247 226 G C 0.809 175.726 174.900 0.028 0.000 1.012 226 G CA 0.592 45.723 45.100 0.051 0.000 0.618 226 G HN 0.610 nan 8.290 nan 0.000 0.521 227 T N -0.553 114.017 114.554 0.027 0.000 2.925 227 T HA 0.306 4.655 4.350 -0.001 0.000 0.245 227 T C 1.110 175.785 174.700 -0.042 0.000 1.025 227 T CA 1.373 63.474 62.100 0.002 0.000 1.149 227 T CB 0.234 69.110 68.868 0.013 0.000 0.866 227 T HN 0.467 nan 8.240 nan 0.000 0.437 228 Q N 0.776 120.530 119.800 -0.076 0.000 2.235 228 Q HA 0.473 4.812 4.340 -0.001 0.000 0.256 228 Q C -1.033 174.745 176.000 -0.369 0.000 0.951 228 Q CA -0.277 55.368 55.803 -0.263 0.000 0.890 228 Q CB 1.521 29.992 28.738 -0.445 0.000 1.279 228 Q HN 0.133 nan 8.270 nan 0.000 0.444 229 T N 2.310 116.630 114.554 -0.391 0.000 2.907 229 T HA 0.452 4.801 4.350 -0.001 0.000 0.284 229 T C -1.391 173.042 174.700 -0.445 0.000 1.004 229 T CA -0.161 61.775 62.100 -0.273 0.000 1.063 229 T CB 0.327 69.135 68.868 -0.101 0.000 0.992 229 T HN 0.312 nan 8.240 nan 0.000 0.483 230 Y N 2.031 122.400 120.300 0.114 0.000 2.326 230 Y HA 0.595 5.144 4.550 -0.001 0.000 0.329 230 Y C -0.074 175.999 175.900 0.289 0.000 0.973 230 Y CA -0.937 57.286 58.100 0.206 0.000 1.162 230 Y CB 0.981 39.539 38.460 0.163 0.000 1.147 230 Y HN 0.430 nan 8.280 nan 0.000 0.456 231 I N 3.831 124.655 120.570 0.423 0.000 2.498 231 I HA 0.457 4.627 4.170 -0.001 0.000 0.290 231 I C -0.613 175.491 176.117 -0.022 0.000 1.032 231 I CA -0.915 60.502 61.300 0.195 0.000 1.073 231 I CB 1.483 39.528 38.000 0.076 0.000 1.251 231 I HN 0.678 nan 8.210 nan 0.000 0.426 232 c N 2.897 121.246 118.600 -0.418 0.000 2.341 232 c HA 0.654 5.223 4.570 -0.001 0.000 0.338 232 c C -0.407 173.407 174.090 -0.459 0.000 1.257 232 c CA -0.809 54.967 56.329 -0.922 0.000 1.883 232 c CB -0.141 41.495 42.510 -1.456 0.000 2.334 232 c HN 0.839 nan 8.230 nan 0.000 0.524 233 N N 1.823 120.281 118.700 -0.404 0.000 2.446 233 N HA 0.601 5.340 4.740 -0.001 0.000 0.265 233 N C -1.210 174.159 175.510 -0.235 0.000 0.975 233 N CA -0.570 52.338 53.050 -0.237 0.000 0.928 233 N CB 1.872 40.268 38.487 -0.151 0.000 1.160 233 N HN 0.625 nan 8.380 nan 0.000 0.495 234 V N 1.819 121.616 119.914 -0.194 0.000 2.409 234 V HA 0.414 4.533 4.120 -0.001 0.000 0.291 234 V C -0.445 175.573 176.094 -0.127 0.000 1.020 234 V CA -0.766 61.426 62.300 -0.179 0.000 0.848 234 V CB 1.271 32.977 31.823 -0.194 0.000 0.990 234 V HN 0.668 nan 8.190 nan 0.000 0.430 235 N N 1.871 120.505 118.700 -0.111 0.000 2.342 235 N HA 0.348 5.087 4.740 -0.001 0.000 0.293 235 N C -0.813 174.672 175.510 -0.041 0.000 1.026 235 N CA -0.481 52.526 53.050 -0.072 0.000 0.857 235 N CB 1.141 39.585 38.487 -0.071 0.000 1.256 235 N HN 0.816 nan 8.380 nan 0.000 0.484 236 H N 3.903 122.895 119.070 -0.130 0.000 2.645 236 H HA 0.218 4.774 4.556 -0.000 0.000 0.257 236 H C 0.378 175.664 175.328 -0.071 0.000 1.269 236 H CA -0.285 55.688 56.048 -0.126 0.000 1.409 236 H CB 0.610 30.299 29.762 -0.120 0.000 1.434 236 H HN 0.576 nan 8.280 nan 0.000 0.505 237 K N 2.590 122.826 120.400 -0.273 0.000 2.034 237 K HA -0.132 4.187 4.320 -0.001 0.000 0.214 237 K C -0.947 175.454 176.600 -0.331 0.000 1.051 237 K CA 1.651 57.795 56.287 -0.239 0.000 0.931 237 K CB -0.770 31.628 32.500 -0.169 0.000 0.715 237 K HN 0.470 nan 8.250 nan 0.000 0.446 238 P HA -0.131 nan 4.420 nan 0.000 0.220 238 P C 0.839 177.992 177.300 -0.246 0.000 1.144 238 P CA 1.476 64.360 63.100 -0.359 0.000 0.800 238 P CB 0.067 31.541 31.700 -0.376 0.000 0.772 239 S N -3.563 111.969 115.700 -0.280 0.000 2.650 239 S HA 0.206 4.675 4.470 -0.001 0.000 0.240 239 S C 0.477 175.079 174.600 0.003 0.000 1.007 239 S CA -0.464 57.740 58.200 0.008 0.000 0.984 239 S CB -1.100 62.251 63.200 0.251 0.000 0.910 239 S HN -0.080 nan 8.310 nan 0.000 0.509 240 N N 1.447 120.107 118.700 -0.066 0.000 2.707 240 N HA -0.134 4.606 4.740 -0.001 0.000 0.253 240 N C -1.112 174.395 175.510 -0.005 0.000 0.998 240 N CA 1.213 54.238 53.050 -0.042 0.000 0.751 240 N CB -1.365 37.104 38.487 -0.029 0.000 0.920 240 N HN 0.508 nan 8.380 nan 0.000 0.539 241 T N 0.616 115.184 114.554 0.024 0.000 2.758 241 T HA 0.431 4.780 4.350 -0.001 0.000 0.285 241 T C 0.177 174.883 174.700 0.009 0.000 0.981 241 T CA -0.457 61.670 62.100 0.046 0.000 0.965 241 T CB 1.402 70.343 68.868 0.121 0.000 0.927 241 T HN 0.221 nan 8.240 nan 0.000 0.448 242 K N 3.165 123.554 120.400 -0.018 0.000 2.545 242 K HA 0.652 4.971 4.320 -0.001 0.000 0.252 242 K C -1.752 174.815 176.600 -0.055 0.000 0.948 242 K CA -0.552 55.710 56.287 -0.042 0.000 0.827 242 K CB 1.091 33.566 32.500 -0.040 0.000 1.128 242 K HN 0.359 nan 8.250 nan 0.000 0.429 243 V N 3.453 123.319 119.914 -0.080 0.000 2.841 243 V HA 0.477 4.597 4.120 -0.001 0.000 0.310 243 V C -1.259 174.768 176.094 -0.111 0.000 1.090 243 V CA -0.856 61.390 62.300 -0.090 0.000 0.930 243 V CB 2.264 34.023 31.823 -0.106 0.000 1.014 243 V HN 0.827 nan 8.190 nan 0.000 0.425 244 D N 3.381 123.725 120.400 -0.094 0.000 2.481 244 D HA 0.504 5.144 4.640 -0.001 0.000 0.246 244 D C -0.685 175.567 176.300 -0.080 0.000 1.109 244 D CA -0.528 53.413 54.000 -0.097 0.000 0.845 244 D CB 2.459 43.219 40.800 -0.067 0.000 1.160 244 D HN 0.368 nan 8.370 nan 0.000 0.534 245 K N 1.708 122.049 120.400 -0.098 0.000 2.426 245 K HA 0.221 4.541 4.320 -0.001 0.000 0.254 245 K C -0.739 175.861 176.600 -0.000 0.000 0.936 245 K CA -0.767 55.492 56.287 -0.046 0.000 0.801 245 K CB 1.568 34.036 32.500 -0.054 0.000 1.139 245 K HN 0.078 nan 8.250 nan 0.000 0.424 246 K N 3.652 124.079 120.400 0.045 0.000 2.339 246 K HA 0.230 4.550 4.320 -0.001 0.000 0.286 246 K C -0.930 175.754 176.600 0.140 0.000 1.050 246 K CA -0.488 55.860 56.287 0.102 0.000 0.956 246 K CB 0.731 33.280 32.500 0.082 0.000 0.990 246 K HN 0.400 nan 8.250 nan 0.000 0.475 247 V N 6.431 126.478 119.914 0.221 0.000 2.334 247 V HA 0.114 4.234 4.120 -0.001 0.000 0.267 247 V C -0.090 176.124 176.094 0.200 0.000 1.040 247 V CA -0.474 61.961 62.300 0.225 0.000 0.866 247 V CB 0.734 32.744 31.823 0.311 0.000 1.019 247 V HN 0.792 nan 8.190 nan 0.000 0.468 248 E N 6.476 126.762 120.200 0.144 0.000 2.202 248 E HA 0.540 4.889 4.350 -0.001 0.000 0.272 248 E C -2.522 174.138 176.600 0.100 0.000 0.951 248 E CA -2.044 54.431 56.400 0.125 0.000 0.813 248 E CB 1.140 30.897 29.700 0.095 0.000 1.151 248 E HN 0.339 nan 8.360 nan 0.000 0.398 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.139 63.100 0.065 0.000 0.800 249 P CB 0.000 31.737 31.700 0.061 0.000 0.726