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 2fmy_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATQMRLTDTN LLEVLNSEEY SGVLKEFREQ RYSKKAILYT PNTERNLVFL DATA SEQUENCE VKSGRVRVYL AYEDKEFTLA ILEAGDIFCT HTRAFIQAME DTTILYTDIR DATA SEQUENCE NFQNIVVEFP AFSLNMVKVL GDLLKNSLTI INGLVFKDAR LRLAEFLVQA DATA SEQUENCE AMDTGLKVPQ GIKLELGLNT EEIALMLGTT RQTVSVLLND FKKMGILERV DATA SEQUENCE NQRTLLLKDL QKLKEFSS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.011 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 T N 0.706 115.266 114.554 0.011 0.000 2.861 3 T HA 0.484 4.834 4.350 -0.000 0.000 0.287 3 T C 0.072 174.781 174.700 0.015 0.000 1.003 3 T CA -0.358 61.751 62.100 0.015 0.000 0.977 3 T CB 1.197 70.074 68.868 0.015 0.000 0.996 3 T HN 0.489 nan 8.240 nan 0.000 0.448 4 Q N 3.837 123.648 119.800 0.018 0.000 2.444 4 Q HA 0.156 4.496 4.340 -0.000 0.000 0.206 4 Q C 1.417 177.429 176.000 0.019 0.000 0.948 4 Q CA 0.348 56.162 55.803 0.018 0.000 0.946 4 Q CB 0.057 28.807 28.738 0.019 0.000 1.027 4 Q HN 0.680 nan 8.270 nan 0.000 0.513 5 M N 0.654 120.267 119.600 0.021 0.000 2.562 5 M HA -0.001 4.479 4.480 -0.000 0.000 0.257 5 M C 0.566 176.880 176.300 0.024 0.000 1.099 5 M CA 0.405 55.720 55.300 0.025 0.000 1.099 5 M CB -0.426 32.191 32.600 0.028 0.000 1.427 5 M HN 0.148 nan 8.290 nan 0.000 0.489 6 R N 0.806 121.317 120.500 0.019 0.000 2.590 6 R HA 0.184 4.524 4.340 -0.000 0.000 0.274 6 R C 0.307 176.617 176.300 0.017 0.000 1.061 6 R CA 0.114 56.224 56.100 0.017 0.000 1.081 6 R CB 0.484 30.789 30.300 0.010 0.000 0.984 6 R HN 0.223 nan 8.270 nan 0.000 0.448 7 L N 1.159 122.393 121.223 0.019 0.000 2.766 7 L HA 0.227 4.567 4.340 -0.000 0.000 0.242 7 L C 0.427 177.305 176.870 0.014 0.000 1.136 7 L CA -0.118 54.734 54.840 0.019 0.000 0.933 7 L CB 0.739 42.814 42.059 0.027 0.000 1.241 7 L HN 0.822 nan 8.230 nan 0.000 0.522 8 T N -1.854 112.705 114.554 0.008 0.000 2.883 8 T HA 0.252 4.602 4.350 -0.000 0.000 0.301 8 T C -0.424 174.272 174.700 -0.008 0.000 1.158 8 T CA -0.406 61.693 62.100 -0.001 0.000 1.007 8 T CB 2.117 70.981 68.868 -0.007 0.000 1.186 8 T HN -0.132 nan 8.240 nan 0.000 0.499 9 D N 1.077 121.470 120.400 -0.012 0.000 2.367 9 D HA 0.168 4.808 4.640 -0.000 0.000 0.207 9 D C 0.747 177.032 176.300 -0.025 0.000 1.034 9 D CA 0.604 54.595 54.000 -0.014 0.000 0.861 9 D CB 0.553 41.346 40.800 -0.011 0.000 0.943 9 D HN 0.485 nan 8.370 nan 0.000 0.515 10 T N -0.124 114.409 114.554 -0.036 0.000 2.907 10 T HA 0.158 4.508 4.350 -0.000 0.000 0.284 10 T C -0.138 174.519 174.700 -0.071 0.000 1.004 10 T CA -0.792 61.275 62.100 -0.054 0.000 1.063 10 T CB 0.994 69.824 68.868 -0.064 0.000 0.992 10 T HN -0.172 nan 8.240 nan 0.000 0.483 11 N N 3.531 122.185 118.700 -0.078 0.000 2.530 11 N HA 0.056 4.796 4.740 -0.000 0.000 0.273 11 N C 1.073 176.499 175.510 -0.140 0.000 1.173 11 N CA -0.453 52.544 53.050 -0.089 0.000 0.967 11 N CB 1.188 39.634 38.487 -0.070 0.000 1.109 11 N HN 0.585 nan 8.380 nan 0.000 0.453 12 L N 5.080 126.205 121.223 -0.164 0.000 2.127 12 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 12 L C 1.965 178.680 176.870 -0.258 0.000 1.089 12 L CA 1.582 56.264 54.840 -0.262 0.000 0.757 12 L CB -0.457 41.428 42.059 -0.290 0.000 0.899 12 L HN 0.666 nan 8.230 nan 0.000 0.434 13 L N -0.856 120.265 121.223 -0.170 0.000 2.083 13 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 13 L C 2.518 179.310 176.870 -0.130 0.000 1.083 13 L CA 1.550 56.309 54.840 -0.134 0.000 0.752 13 L CB -0.567 41.442 42.059 -0.083 0.000 0.899 13 L HN 0.420 nan 8.230 nan 0.000 0.433 14 E N 0.344 120.465 120.200 -0.132 0.000 2.028 14 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 14 E C 2.237 178.733 176.600 -0.173 0.000 0.988 14 E CA 1.434 57.761 56.400 -0.121 0.000 0.799 14 E CB 0.112 29.752 29.700 -0.100 0.000 0.755 14 E HN 0.214 nan 8.360 nan 0.000 0.447 15 V N 1.490 121.246 119.914 -0.263 0.000 2.392 15 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 15 V C 2.462 178.237 176.094 -0.530 0.000 1.059 15 V CA 1.506 63.538 62.300 -0.446 0.000 1.051 15 V CB -0.480 30.985 31.823 -0.598 0.000 0.658 15 V HN 0.368 nan 8.190 nan 0.000 0.455 16 L N 0.384 121.393 121.223 -0.357 0.000 2.353 16 L HA -0.122 4.218 4.340 -0.000 0.000 0.220 16 L C 2.043 178.885 176.870 -0.045 0.000 1.133 16 L CA 0.963 55.716 54.840 -0.146 0.000 0.798 16 L CB -0.437 41.567 42.059 -0.091 0.000 0.922 16 L HN 0.425 nan 8.230 nan 0.000 0.445 17 N N -0.893 117.761 118.700 -0.077 0.000 2.422 17 N HA -0.018 4.722 4.740 -0.000 0.000 0.181 17 N C 0.820 176.327 175.510 -0.005 0.000 1.080 17 N CA 0.364 53.398 53.050 -0.028 0.000 0.893 17 N CB 0.065 38.531 38.487 -0.036 0.000 0.973 17 N HN 0.268 nan 8.380 nan 0.000 0.456 18 S N 0.380 116.067 115.700 -0.022 0.000 2.593 18 S HA 0.170 4.640 4.470 -0.000 0.000 0.269 18 S C 1.198 175.862 174.600 0.106 0.000 1.334 18 S CA -0.472 57.742 58.200 0.025 0.000 1.015 18 S CB 1.576 64.772 63.200 -0.007 0.000 0.912 18 S HN -0.050 nan 8.310 nan 0.000 0.541 19 E N 1.210 121.472 120.200 0.103 0.000 2.085 19 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 19 E C 1.794 178.499 176.600 0.175 0.000 0.994 19 E CA 1.584 58.053 56.400 0.116 0.000 0.801 19 E CB -0.505 29.246 29.700 0.085 0.000 0.743 19 E HN 0.948 nan 8.360 nan 0.000 0.453 20 E N -0.543 119.799 120.200 0.237 0.000 2.204 20 E HA -0.180 4.169 4.350 -0.000 0.000 0.195 20 E C 0.590 177.435 176.600 0.409 0.000 0.990 20 E CA 0.677 57.259 56.400 0.303 0.000 0.821 20 E CB 0.036 29.944 29.700 0.346 0.000 0.750 20 E HN 0.244 nan 8.360 nan 0.000 0.477 21 Y N 0.402 120.802 120.300 0.166 0.000 2.571 21 Y HA 0.250 4.800 4.550 -0.000 0.000 0.275 21 Y C 0.301 176.188 175.900 -0.021 0.000 1.179 21 Y CA -0.361 57.771 58.100 0.054 0.000 1.242 21 Y CB 0.418 38.874 38.460 -0.006 0.000 1.126 21 Y HN -0.172 nan 8.280 nan 0.000 0.524 22 S N 0.017 115.812 115.700 0.159 0.000 2.558 22 S HA 0.302 4.772 4.470 -0.000 0.000 0.288 22 S C 1.455 176.088 174.600 0.055 0.000 1.318 22 S CA 0.960 59.217 58.200 0.096 0.000 1.056 22 S CB 0.422 63.677 63.200 0.092 0.000 0.853 22 S HN 0.819 nan 8.310 nan 0.000 0.505 23 G N 1.118 109.944 108.800 0.043 0.000 2.284 23 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.247 23 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.247 23 G C 0.849 175.753 174.900 0.006 0.000 1.012 23 G CA 0.255 45.372 45.100 0.029 0.000 0.618 23 G HN 0.607 nan 8.290 nan 0.000 0.521 24 V N 0.854 120.738 119.914 -0.050 0.000 2.358 24 V HA -0.056 4.064 4.120 -0.000 0.000 0.246 24 V C 2.689 178.912 176.094 0.214 0.000 1.047 24 V CA 2.143 64.419 62.300 -0.040 0.000 1.035 24 V CB -0.530 31.161 31.823 -0.221 0.000 0.658 24 V HN 0.385 nan 8.190 nan 0.000 0.452 25 L N 1.357 122.696 121.223 0.193 0.000 2.042 25 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 25 L C 2.543 179.574 176.870 0.267 0.000 1.076 25 L CA 2.230 57.213 54.840 0.237 0.000 0.749 25 L CB -0.902 41.223 42.059 0.110 0.000 0.893 25 L HN 0.527 nan 8.230 nan 0.000 0.432 26 K N -1.060 119.427 120.400 0.145 0.000 2.515 26 K HA -0.121 4.199 4.320 -0.000 0.000 0.196 26 K C 1.232 177.864 176.600 0.054 0.000 1.038 26 K CA 1.138 57.479 56.287 0.089 0.000 0.967 26 K CB -0.336 32.192 32.500 0.048 0.000 0.780 26 K HN 0.460 nan 8.250 nan 0.000 0.483 27 E N 0.347 120.579 120.200 0.054 0.000 2.427 27 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 27 E C -0.467 175.958 176.600 -0.293 0.000 1.028 27 E CA 0.273 56.594 56.400 -0.132 0.000 0.864 27 E CB 0.007 29.573 29.700 -0.223 0.000 0.813 27 E HN 0.242 nan 8.360 nan 0.000 0.514 28 F N 0.681 120.605 119.950 -0.044 0.000 2.458 28 F HA 0.379 4.906 4.527 -0.000 0.000 0.330 28 F C 0.757 176.448 175.800 -0.182 0.000 1.082 28 F CA -0.842 57.101 58.000 -0.095 0.000 0.995 28 F CB 1.212 40.215 39.000 0.004 0.000 1.170 28 F HN -0.379 nan 8.300 nan 0.000 0.478 29 R N 0.767 121.112 120.500 -0.258 0.000 2.643 29 R HA 0.456 4.796 4.340 -0.000 0.000 0.272 29 R C -0.827 175.374 176.300 -0.165 0.000 0.995 29 R CA -1.009 54.902 56.100 -0.315 0.000 1.032 29 R CB 1.412 31.388 30.300 -0.541 0.000 1.126 29 R HN 0.615 nan 8.270 nan 0.000 0.505 30 E N 1.301 121.526 120.200 0.041 0.000 2.204 30 E HA 0.161 4.511 4.350 -0.000 0.000 0.276 30 E C -1.027 175.731 176.600 0.262 0.000 0.974 30 E CA -0.466 56.036 56.400 0.170 0.000 0.815 30 E CB 2.006 31.765 29.700 0.100 0.000 1.119 30 E HN 0.291 nan 8.360 nan 0.000 0.393 31 Q N 2.368 122.326 119.800 0.264 0.000 2.331 31 Q HA 0.347 4.687 4.340 -0.000 0.000 0.272 31 Q C -1.209 174.728 176.000 -0.105 0.000 1.062 31 Q CA -0.704 55.121 55.803 0.036 0.000 0.806 31 Q CB 1.696 30.396 28.738 -0.063 0.000 1.312 31 Q HN 0.392 nan 8.270 nan 0.000 0.431 32 R N 1.954 122.308 120.500 -0.242 0.000 2.486 32 R HA 0.490 4.830 4.340 -0.000 0.000 0.286 32 R C -1.232 174.788 176.300 -0.466 0.000 0.999 32 R CA -0.370 55.613 56.100 -0.195 0.000 0.993 32 R CB 1.099 31.340 30.300 -0.098 0.000 1.084 32 R HN 0.508 nan 8.270 nan 0.000 0.487 33 Y N -0.586 119.685 120.300 -0.049 0.000 2.477 33 Y HA 0.243 4.793 4.550 -0.000 0.000 0.347 33 Y C 0.098 175.970 175.900 -0.047 0.000 0.981 33 Y CA -0.685 57.373 58.100 -0.070 0.000 1.033 33 Y CB 2.351 40.745 38.460 -0.111 0.000 1.245 33 Y HN 0.521 nan 8.280 nan 0.000 0.455 34 S N 1.722 117.481 115.700 0.098 0.000 2.614 34 S HA 0.175 4.645 4.470 -0.000 0.000 0.265 34 S C -0.228 174.402 174.600 0.049 0.000 1.303 34 S CA -0.961 57.269 58.200 0.050 0.000 1.000 34 S CB 0.584 63.797 63.200 0.022 0.000 0.935 34 S HN 0.524 nan 8.310 nan 0.000 0.551 35 K N 1.222 121.636 120.400 0.023 0.000 2.491 35 K HA -0.057 4.263 4.320 -0.000 0.000 0.279 35 K C -0.081 176.518 176.600 -0.002 0.000 1.026 35 K CA 0.387 56.678 56.287 0.007 0.000 1.070 35 K CB 0.086 32.585 32.500 -0.002 0.000 0.887 35 K HN 0.460 nan 8.250 nan 0.000 0.481 36 K N -0.517 119.875 120.400 -0.013 0.000 3.548 36 K HA -0.172 4.148 4.320 -0.000 0.000 0.296 36 K C -0.489 176.103 176.600 -0.013 0.000 1.324 36 K CA 1.345 57.617 56.287 -0.025 0.000 0.976 36 K CB -2.268 30.214 32.500 -0.031 0.000 1.294 36 K HN 0.745 nan 8.250 nan 0.000 0.464 37 A N 1.876 124.697 122.820 0.003 0.000 2.440 37 A HA 0.422 4.742 4.320 -0.000 0.000 0.251 37 A C 0.668 178.229 177.584 -0.038 0.000 1.089 37 A CA -0.259 51.787 52.037 0.015 0.000 0.779 37 A CB 0.176 19.230 19.000 0.091 0.000 1.022 37 A HN 0.181 nan 8.150 nan 0.000 0.492 38 I N 4.103 124.659 120.570 -0.023 0.000 2.379 38 I HA 0.009 4.179 4.170 -0.000 0.000 0.290 38 I C 0.874 176.860 176.117 -0.219 0.000 1.063 38 I CA 0.103 61.378 61.300 -0.042 0.000 1.351 38 I CB 0.386 38.422 38.000 0.059 0.000 1.410 38 I HN 0.623 nan 8.210 nan 0.000 0.505 39 L N 7.752 128.687 121.223 -0.480 0.000 2.007 39 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 39 L C -0.126 176.156 176.870 -0.981 0.000 1.073 39 L CA 1.688 55.883 54.840 -1.075 0.000 0.744 39 L CB -0.389 40.834 42.059 -1.392 0.000 0.898 39 L HN 0.469 nan 8.230 nan 0.000 0.435 40 Y N -1.980 118.224 120.300 -0.160 0.000 2.470 40 Y HA 0.438 4.988 4.550 0.000 0.000 0.341 40 Y C 0.338 176.176 175.900 -0.104 0.000 1.021 40 Y CA -1.826 56.208 58.100 -0.110 0.000 1.025 40 Y CB 0.947 39.343 38.460 -0.106 0.000 1.266 40 Y HN -0.132 nan 8.280 nan 0.000 0.448 41 T N -0.789 113.769 114.554 0.007 0.000 2.847 41 T HA 0.487 4.837 4.350 -0.000 0.000 0.279 41 T C -2.800 171.659 174.700 -0.401 0.000 0.984 41 T CA -2.479 59.436 62.100 -0.308 0.000 0.988 41 T CB 1.054 69.818 68.868 -0.174 0.000 1.040 41 T HN 0.203 nan 8.240 nan 0.000 0.528 42 P HA 0.099 nan 4.420 nan 0.000 0.260 42 P C -0.124 177.046 177.300 -0.218 0.000 1.185 42 P CA 0.381 63.232 63.100 -0.416 0.000 0.763 42 P CB -0.175 31.252 31.700 -0.455 0.000 0.776 43 N N -0.146 118.468 118.700 -0.144 0.000 2.727 43 N HA -0.128 4.612 4.740 -0.000 0.000 0.251 43 N C 0.071 175.539 175.510 -0.070 0.000 1.040 43 N CA 1.164 54.163 53.050 -0.084 0.000 0.712 43 N CB -1.594 36.855 38.487 -0.062 0.000 0.912 43 N HN 0.560 nan 8.380 nan 0.000 0.545 44 T N -2.713 111.799 114.554 -0.070 0.000 2.724 44 T HA 0.027 4.377 4.350 -0.000 0.000 0.324 44 T C 1.534 176.218 174.700 -0.026 0.000 1.071 44 T CA 0.167 62.247 62.100 -0.033 0.000 1.061 44 T CB 1.185 70.059 68.868 0.011 0.000 0.990 44 T HN 0.260 nan 8.240 nan 0.000 0.543 45 E N 0.568 120.764 120.200 -0.007 0.000 2.049 45 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 45 E C 0.905 177.500 176.600 -0.008 0.000 1.007 45 E CA 1.057 57.454 56.400 -0.005 0.000 0.809 45 E CB -0.033 29.671 29.700 0.006 0.000 0.749 45 E HN 0.479 nan 8.360 nan 0.000 0.450 46 R N 1.855 122.352 120.500 -0.006 0.000 2.340 46 R HA 0.146 4.486 4.340 -0.000 0.000 0.300 46 R C -0.130 176.146 176.300 -0.040 0.000 1.069 46 R CA -0.292 55.802 56.100 -0.009 0.000 0.984 46 R CB 0.422 30.730 30.300 0.014 0.000 1.003 46 R HN -0.007 nan 8.270 nan 0.000 0.459 47 N N 4.694 123.382 118.700 -0.019 0.000 2.500 47 N HA 0.199 4.939 4.740 -0.000 0.000 0.236 47 N C -1.141 174.373 175.510 0.006 0.000 1.022 47 N CA -0.088 52.959 53.050 -0.006 0.000 0.935 47 N CB 0.346 38.828 38.487 -0.008 0.000 1.147 47 N HN 0.431 nan 8.380 nan 0.000 0.512 48 L N 1.769 122.970 121.223 -0.036 0.000 2.341 48 L HA 0.616 4.955 4.340 -0.000 0.000 0.267 48 L C -0.262 176.589 176.870 -0.033 0.000 1.009 48 L CA -1.214 53.627 54.840 0.002 0.000 0.819 48 L CB 2.115 44.188 42.059 0.024 0.000 1.323 48 L HN -0.024 nan 8.230 nan 0.000 0.425 49 V N 1.899 121.796 119.914 -0.030 0.000 2.513 49 V HA 0.535 4.655 4.120 -0.000 0.000 0.299 49 V C -0.623 175.537 176.094 0.111 0.000 1.035 49 V CA -0.488 61.689 62.300 -0.205 0.000 0.889 49 V CB 1.542 32.925 31.823 -0.733 0.000 0.988 49 V HN 0.583 nan 8.190 nan 0.000 0.440 50 F N 4.244 124.208 119.950 0.023 0.000 2.603 50 F HA 0.926 5.453 4.527 0.000 0.000 0.317 50 F C -1.397 174.499 175.800 0.159 0.000 1.066 50 F CA -1.507 56.621 58.000 0.214 0.000 0.941 50 F CB 1.750 40.927 39.000 0.296 0.000 1.291 50 F HN 0.386 nan 8.300 nan 0.000 0.472 51 L N 2.897 124.333 121.223 0.355 0.000 2.385 51 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 51 L C -1.281 175.761 176.870 0.288 0.000 0.990 51 L CA -0.867 54.075 54.840 0.171 0.000 0.821 51 L CB 2.035 44.085 42.059 -0.016 0.000 1.279 51 L HN 0.645 nan 8.230 nan 0.000 0.412 52 V N 5.950 126.013 119.914 0.248 0.000 2.439 52 V HA 0.135 4.255 4.120 -0.000 0.000 0.271 52 V C 1.287 177.450 176.094 0.115 0.000 1.040 52 V CA 0.004 62.435 62.300 0.218 0.000 1.002 52 V CB 0.556 32.487 31.823 0.181 0.000 1.000 52 V HN 0.922 nan 8.190 nan 0.000 0.477 53 K N 3.337 123.802 120.400 0.108 0.000 2.098 53 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 53 K C 0.684 177.313 176.600 0.048 0.000 1.051 53 K CA 1.041 57.363 56.287 0.057 0.000 0.957 53 K CB 0.356 32.891 32.500 0.058 0.000 0.738 53 K HN 0.824 nan 8.250 nan 0.000 0.447 54 S N -1.549 114.190 115.700 0.065 0.000 2.550 54 S HA 0.675 5.145 4.470 -0.000 0.000 0.270 54 S C -0.191 174.444 174.600 0.059 0.000 1.145 54 S CA -0.429 57.801 58.200 0.050 0.000 0.852 54 S CB 1.863 65.085 63.200 0.038 0.000 1.119 54 S HN 0.557 nan 8.310 nan 0.000 0.465 55 G N 1.506 110.332 108.800 0.044 0.000 2.500 55 G HA2 0.144 4.104 3.960 -0.000 0.000 0.209 55 G HA3 0.144 4.104 3.960 -0.000 0.000 0.209 55 G C -1.301 173.624 174.900 0.041 0.000 1.283 55 G CA -0.748 44.377 45.100 0.041 0.000 0.960 55 G HN 0.929 nan 8.290 nan 0.000 0.528 56 R N -1.555 118.966 120.500 0.035 0.000 2.584 56 R HA 0.623 4.963 4.340 -0.000 0.000 0.276 56 R C -1.308 175.009 176.300 0.029 0.000 1.046 56 R CA -0.767 55.352 56.100 0.032 0.000 0.906 56 R CB 2.637 32.947 30.300 0.015 0.000 1.215 56 R HN 0.585 nan 8.270 nan 0.000 0.449 57 V N 2.664 122.603 119.914 0.042 0.000 2.531 57 V HA 0.445 4.565 4.120 -0.000 0.000 0.301 57 V C -0.418 175.702 176.094 0.043 0.000 1.034 57 V CA -0.815 61.513 62.300 0.046 0.000 0.865 57 V CB 1.968 33.854 31.823 0.104 0.000 0.995 57 V HN 0.593 nan 8.190 nan 0.000 0.424 58 R N 3.493 124.025 120.500 0.055 0.000 2.254 58 R HA 0.657 4.997 4.340 -0.000 0.000 0.318 58 R C -1.247 175.170 176.300 0.196 0.000 1.031 58 R CA -0.327 55.823 56.100 0.083 0.000 0.905 58 R CB 1.402 31.718 30.300 0.028 0.000 1.050 58 R HN 0.544 nan 8.270 nan 0.000 0.456 59 V N 6.679 126.656 119.914 0.106 0.000 2.370 59 V HA 0.385 4.505 4.120 -0.000 0.000 0.279 59 V C -0.889 175.338 176.094 0.222 0.000 1.029 59 V CA -0.446 61.896 62.300 0.069 0.000 0.870 59 V CB 0.639 32.292 31.823 -0.283 0.000 0.984 59 V HN 0.785 nan 8.190 nan 0.000 0.451 60 Y N 3.274 123.621 120.300 0.078 0.000 2.609 60 Y HA 0.803 5.353 4.550 -0.000 0.000 0.336 60 Y C -1.397 174.605 175.900 0.169 0.000 1.129 60 Y CA -1.829 56.338 58.100 0.111 0.000 1.040 60 Y CB 1.319 39.821 38.460 0.071 0.000 1.310 60 Y HN 0.389 nan 8.280 nan 0.000 0.460 61 L N 2.909 124.272 121.223 0.232 0.000 2.307 61 L HA 0.890 5.230 4.340 -0.000 0.000 0.282 61 L C -0.188 176.702 176.870 0.033 0.000 1.051 61 L CA -1.129 53.766 54.840 0.091 0.000 0.804 61 L CB 1.659 43.825 42.059 0.179 0.000 1.197 61 L HN 0.925 nan 8.230 nan 0.000 0.431 62 A N 3.402 126.107 122.820 -0.193 0.000 2.330 62 A HA 0.779 5.099 4.320 -0.000 0.000 0.313 62 A C -1.475 175.832 177.584 -0.461 0.000 1.124 62 A CA -0.350 51.537 52.037 -0.249 0.000 0.774 62 A CB 0.731 19.475 19.000 -0.426 0.000 1.198 62 A HN 0.592 nan 8.150 nan 0.000 0.465 63 Y N 0.040 120.374 120.300 0.057 0.000 2.659 63 Y HA 0.450 5.000 4.550 -0.000 0.000 0.333 63 Y C 1.170 177.072 175.900 0.003 0.000 1.064 63 Y CA -0.925 57.207 58.100 0.055 0.000 1.141 63 Y CB 1.082 39.589 38.460 0.078 0.000 1.316 63 Y HN 0.648 nan 8.280 nan 0.000 0.509 64 E N 0.221 120.526 120.200 0.176 0.000 2.150 64 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 64 E C 0.732 177.365 176.600 0.054 0.000 0.985 64 E CA 1.405 57.853 56.400 0.079 0.000 0.814 64 E CB -0.100 29.642 29.700 0.070 0.000 0.752 64 E HN 0.701 nan 8.360 nan 0.000 0.466 65 D N 0.018 120.462 120.400 0.074 0.000 2.144 65 D HA 0.008 4.648 4.640 -0.000 0.000 0.207 65 D C 0.878 177.175 176.300 -0.005 0.000 0.970 65 D CA 1.138 55.155 54.000 0.027 0.000 0.853 65 D CB 0.266 41.078 40.800 0.020 0.000 1.007 65 D HN -0.060 nan 8.370 nan 0.000 0.469 66 K N -0.475 119.930 120.400 0.009 0.000 2.466 66 K HA 0.421 4.741 4.320 -0.000 0.000 0.277 66 K C -1.571 174.985 176.600 -0.073 0.000 1.039 66 K CA -0.599 55.631 56.287 -0.095 0.000 0.904 66 K CB 1.688 34.047 32.500 -0.234 0.000 1.506 66 K HN -0.209 nan 8.250 nan 0.000 0.441 67 E N 0.264 120.345 120.200 -0.198 0.000 2.277 67 E HA 0.473 4.823 4.350 -0.000 0.000 0.266 67 E C -1.130 175.308 176.600 -0.270 0.000 0.901 67 E CA -0.684 55.654 56.400 -0.103 0.000 0.782 67 E CB 1.696 31.368 29.700 -0.047 0.000 1.228 67 E HN 0.278 nan 8.360 nan 0.000 0.424 68 F N 0.925 121.010 119.950 0.225 0.000 2.445 68 F HA 0.238 4.765 4.527 0.000 0.000 0.348 68 F C 0.195 176.110 175.800 0.191 0.000 1.125 68 F CA -0.803 57.314 58.000 0.195 0.000 0.983 68 F CB 1.861 40.997 39.000 0.226 0.000 1.198 68 F HN 0.218 nan 8.300 nan 0.000 0.436 69 T N 5.029 119.757 114.554 0.289 0.000 2.853 69 T HA 0.155 4.505 4.350 -0.000 0.000 0.298 69 T C 1.365 176.186 174.700 0.202 0.000 0.978 69 T CA 0.139 62.369 62.100 0.216 0.000 1.152 69 T CB 0.585 69.516 68.868 0.105 0.000 0.914 69 T HN 0.523 nan 8.240 nan 0.000 0.539 70 L N 2.029 123.351 121.223 0.165 0.000 2.357 70 L HA 0.491 4.831 4.340 -0.000 0.000 0.211 70 L C 1.093 177.985 176.870 0.036 0.000 1.075 70 L CA 0.041 54.940 54.840 0.099 0.000 0.830 70 L CB 0.007 42.113 42.059 0.079 0.000 0.996 70 L HN 0.685 nan 8.230 nan 0.000 0.467 71 A N -0.089 122.734 122.820 0.005 0.000 2.599 71 A HA 0.597 4.917 4.320 -0.000 0.000 0.294 71 A C -1.581 175.985 177.584 -0.031 0.000 1.055 71 A CA -0.515 51.501 52.037 -0.034 0.000 0.683 71 A CB 1.249 20.181 19.000 -0.113 0.000 1.278 71 A HN -0.092 nan 8.150 nan 0.000 0.412 72 I N 2.044 122.602 120.570 -0.019 0.000 2.339 72 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 72 I C -0.362 175.743 176.117 -0.020 0.000 0.994 72 I CA -0.372 60.921 61.300 -0.012 0.000 1.191 72 I CB 0.695 38.694 38.000 -0.000 0.000 1.343 72 I HN 0.522 nan 8.210 nan 0.000 0.458 73 L N 6.361 127.576 121.223 -0.015 0.000 2.312 73 L HA 0.462 4.802 4.340 -0.000 0.000 0.281 73 L C 0.434 177.323 176.870 0.032 0.000 1.070 73 L CA -0.374 54.468 54.840 0.003 0.000 0.805 73 L CB 1.115 43.188 42.059 0.023 0.000 1.174 73 L HN 0.561 nan 8.230 nan 0.000 0.434 74 E N 1.016 121.233 120.200 0.028 0.000 2.316 74 E HA 0.614 4.964 4.350 -0.000 0.000 0.258 74 E C -0.587 176.034 176.600 0.035 0.000 0.952 74 E CA -1.154 55.263 56.400 0.029 0.000 0.818 74 E CB 1.642 31.350 29.700 0.014 0.000 1.260 74 E HN 0.673 nan 8.360 nan 0.000 0.416 75 A N 0.476 123.314 122.820 0.029 0.000 2.580 75 A HA 0.325 4.645 4.320 -0.000 0.000 0.244 75 A C 1.120 178.707 177.584 0.005 0.000 1.045 75 A CA 1.281 53.332 52.037 0.024 0.000 0.761 75 A CB -1.070 17.938 19.000 0.013 0.000 0.962 75 A HN 0.853 nan 8.150 nan 0.000 0.512 76 G N 2.166 110.966 108.800 -0.000 0.000 2.194 76 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.236 76 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.236 76 G C -0.126 174.761 174.900 -0.022 0.000 0.987 76 G CA 0.236 45.316 45.100 -0.033 0.000 0.635 76 G HN 0.809 nan 8.290 nan 0.000 0.520 77 D N 0.926 121.333 120.400 0.010 0.000 2.255 77 D HA 0.536 5.176 4.640 -0.000 0.000 0.249 77 D C 0.683 176.987 176.300 0.007 0.000 1.078 77 D CA -0.155 53.854 54.000 0.015 0.000 0.896 77 D CB 1.148 41.958 40.800 0.018 0.000 1.194 77 D HN 0.108 nan 8.370 nan 0.000 0.429 78 I N 2.302 122.874 120.570 0.003 0.000 2.385 78 I HA 0.394 4.563 4.170 -0.000 0.000 0.294 78 I C -0.076 175.968 176.117 -0.123 0.000 0.988 78 I CA -0.326 60.933 61.300 -0.069 0.000 1.265 78 I CB 0.820 38.859 38.000 0.065 0.000 1.388 78 I HN 0.270 nan 8.210 nan 0.000 0.480 79 F N 4.913 124.398 119.950 -0.775 0.000 2.950 79 F HA 0.637 5.164 4.527 -0.000 0.000 0.327 79 F C -0.456 174.826 175.800 -0.864 0.000 1.197 79 F CA -0.815 56.724 58.000 -0.768 0.000 0.954 79 F CB 1.417 40.035 39.000 -0.638 0.000 1.442 79 F HN 0.650 nan 8.300 nan 0.000 0.509 80 C N -1.125 117.541 119.300 -1.057 0.000 3.318 80 C HA 0.716 5.176 4.460 -0.000 0.000 0.329 80 C C 0.439 175.144 174.990 -0.475 0.000 1.449 80 C CA 0.248 58.842 59.018 -0.706 0.000 1.397 80 C CB 1.165 28.336 27.740 -0.949 0.000 1.810 80 C HN 1.024 nan 8.230 nan 0.000 0.449 81 T N -2.564 111.730 114.554 -0.433 0.000 3.134 81 T HA 0.228 4.578 4.350 -0.000 0.000 0.260 81 T C 0.755 175.300 174.700 -0.259 0.000 1.027 81 T CA 0.609 62.476 62.100 -0.388 0.000 0.913 81 T CB -0.878 67.641 68.868 -0.583 0.000 1.046 81 T HN 1.013 nan 8.240 nan 0.000 0.553 82 H N 0.357 119.289 119.070 -0.231 0.000 2.472 82 H HA 0.361 4.917 4.556 -0.000 0.000 0.287 82 H C 0.006 175.243 175.328 -0.151 0.000 1.112 82 H CA -0.337 55.608 56.048 -0.171 0.000 1.021 82 H CB -0.378 29.296 29.762 -0.147 0.000 1.635 82 H HN 0.406 nan 8.280 nan 0.000 0.559 83 T N -1.808 112.633 114.554 -0.189 0.000 2.949 83 T HA 0.366 4.716 4.350 -0.000 0.000 0.287 83 T C 0.797 175.453 174.700 -0.073 0.000 1.034 83 T CA -1.069 60.971 62.100 -0.099 0.000 1.018 83 T CB 2.476 71.302 68.868 -0.071 0.000 1.135 83 T HN 0.279 nan 8.240 nan 0.000 0.532 84 R N 0.243 120.716 120.500 -0.045 0.000 2.346 84 R HA 0.416 4.756 4.340 -0.000 0.000 0.225 84 R C 0.670 176.892 176.300 -0.129 0.000 0.987 84 R CA -0.068 55.982 56.100 -0.083 0.000 1.106 84 R CB -0.318 29.964 30.300 -0.031 0.000 1.090 84 R HN 0.733 nan 8.270 nan 0.000 0.502 85 A N 0.169 122.929 122.820 -0.099 0.000 2.294 85 A HA 0.564 4.884 4.320 -0.000 0.000 0.330 85 A C -0.611 176.812 177.584 -0.269 0.000 1.133 85 A CA -0.621 51.350 52.037 -0.109 0.000 0.836 85 A CB 0.503 19.523 19.000 0.033 0.000 1.190 85 A HN 0.109 nan 8.150 nan 0.000 0.492 86 F N -0.043 119.647 119.950 -0.433 0.000 2.371 86 F HA 0.563 5.090 4.527 -0.000 0.000 0.329 86 F C 0.355 175.932 175.800 -0.371 0.000 1.107 86 F CA 0.143 57.831 58.000 -0.521 0.000 1.137 86 F CB 1.169 39.590 39.000 -0.966 0.000 1.214 86 F HN 0.246 nan 8.300 nan 0.000 0.536 87 I N 2.068 122.692 120.570 0.090 0.000 2.468 87 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 87 I C -0.896 175.289 176.117 0.114 0.000 1.039 87 I CA -0.496 60.898 61.300 0.157 0.000 1.074 87 I CB 1.840 39.977 38.000 0.229 0.000 1.228 87 I HN 0.536 nan 8.210 nan 0.000 0.436 88 Q N 4.745 124.659 119.800 0.189 0.000 2.375 88 Q HA 0.749 5.089 4.340 -0.000 0.000 0.271 88 Q C -1.050 174.939 176.000 -0.018 0.000 1.074 88 Q CA -0.811 55.041 55.803 0.082 0.000 0.808 88 Q CB 2.613 31.451 28.738 0.168 0.000 1.327 88 Q HN 0.778 nan 8.270 nan 0.000 0.441 89 A N 4.167 126.938 122.820 -0.080 0.000 2.404 89 A HA 0.231 4.551 4.320 -0.000 0.000 0.273 89 A C 0.376 177.944 177.584 -0.027 0.000 1.144 89 A CA -0.153 51.851 52.037 -0.055 0.000 0.806 89 A CB 0.085 19.062 19.000 -0.038 0.000 1.080 89 A HN 1.059 nan 8.150 nan 0.000 0.509 90 M N 1.014 120.603 119.600 -0.019 0.000 2.558 90 M HA 0.059 4.538 4.480 -0.000 0.000 0.255 90 M C 0.658 176.948 176.300 -0.016 0.000 1.113 90 M CA 1.021 56.306 55.300 -0.026 0.000 1.097 90 M CB 0.007 32.593 32.600 -0.025 0.000 1.426 90 M HN 0.905 nan 8.290 nan 0.000 0.488 91 E N -1.980 118.219 120.200 -0.002 0.000 2.447 91 E HA 0.229 4.579 4.350 -0.000 0.000 0.279 91 E C -1.513 175.099 176.600 0.021 0.000 1.053 91 E CA -1.086 55.317 56.400 0.005 0.000 0.840 91 E CB 0.475 30.178 29.700 0.005 0.000 1.409 91 E HN -0.201 nan 8.360 nan 0.000 0.461 92 D N 1.319 121.733 120.400 0.023 0.000 2.520 92 D HA 0.166 4.806 4.640 -0.000 0.000 0.243 92 D C -0.748 175.582 176.300 0.050 0.000 1.160 92 D CA 0.847 54.869 54.000 0.036 0.000 0.877 92 D CB 0.667 41.481 40.800 0.023 0.000 1.150 92 D HN 0.294 nan 8.370 nan 0.000 0.494 93 T N 1.797 116.401 114.554 0.083 0.000 2.876 93 T HA 0.502 4.852 4.350 -0.000 0.000 0.289 93 T C -0.093 174.689 174.700 0.138 0.000 1.014 93 T CA -0.668 61.495 62.100 0.103 0.000 0.986 93 T CB 1.756 70.683 68.868 0.097 0.000 1.021 93 T HN 0.088 nan 8.240 nan 0.000 0.458 94 T N 3.358 117.985 114.554 0.123 0.000 2.809 94 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 94 T C -0.036 174.768 174.700 0.173 0.000 0.992 94 T CA -0.614 61.565 62.100 0.131 0.000 0.957 94 T CB 0.254 69.172 68.868 0.084 0.000 0.942 94 T HN 0.617 nan 8.240 nan 0.000 0.439 95 I N 0.793 121.505 120.570 0.236 0.000 2.750 95 I HA 0.745 4.915 4.170 -0.000 0.000 0.308 95 I C -1.330 174.983 176.117 0.327 0.000 1.016 95 I CA -1.407 60.069 61.300 0.293 0.000 1.098 95 I CB 1.538 39.715 38.000 0.296 0.000 1.279 95 I HN 0.434 nan 8.210 nan 0.000 0.454 96 L N 5.167 126.588 121.223 0.329 0.000 2.305 96 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 96 L C -1.081 176.135 176.870 0.577 0.000 1.013 96 L CA -0.692 54.336 54.840 0.313 0.000 0.819 96 L CB 1.342 43.416 42.059 0.024 0.000 1.227 96 L HN 0.661 nan 8.230 nan 0.000 0.417 97 Y N 0.941 121.547 120.300 0.511 0.000 2.499 97 Y HA 0.852 5.402 4.550 -0.000 0.000 0.347 97 Y C -0.473 175.613 175.900 0.309 0.000 0.987 97 Y CA -0.881 57.507 58.100 0.481 0.000 1.044 97 Y CB 2.124 40.794 38.460 0.350 0.000 1.245 97 Y HN 0.376 nan 8.280 nan 0.000 0.461 98 T N 1.993 116.649 114.554 0.169 0.000 2.896 98 T HA 0.191 4.541 4.350 -0.000 0.000 0.297 98 T C -1.466 173.242 174.700 0.014 0.000 1.108 98 T CA -0.734 61.276 62.100 -0.149 0.000 1.004 98 T CB 1.371 69.836 68.868 -0.671 0.000 1.159 98 T HN 0.910 nan 8.240 nan 0.000 0.499 99 D N 2.100 122.498 120.400 -0.003 0.000 2.443 99 D HA 0.020 4.660 4.640 -0.000 0.000 0.239 99 D C 1.515 177.824 176.300 0.015 0.000 1.136 99 D CA 0.039 54.053 54.000 0.024 0.000 0.879 99 D CB 0.690 41.496 40.800 0.010 0.000 1.195 99 D HN 0.601 nan 8.370 nan 0.000 0.443 100 I N 3.774 124.364 120.570 0.033 0.000 2.399 100 I HA -0.300 3.870 4.170 -0.000 0.000 0.254 100 I C 2.135 178.289 176.117 0.061 0.000 1.146 100 I CA 1.217 62.556 61.300 0.066 0.000 1.412 100 I CB 0.136 38.158 38.000 0.036 0.000 1.076 100 I HN 0.394 nan 8.210 nan 0.000 0.432 101 R N 0.308 120.816 120.500 0.013 0.000 2.115 101 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 101 R C 1.949 178.237 176.300 -0.020 0.000 1.100 101 R CA 1.306 57.401 56.100 -0.008 0.000 0.980 101 R CB -0.292 29.996 30.300 -0.019 0.000 0.875 101 R HN 0.451 nan 8.270 nan 0.000 0.445 102 N N 0.244 118.926 118.700 -0.031 0.000 2.216 102 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 102 N C 1.397 176.868 175.510 -0.066 0.000 1.017 102 N CA 0.945 53.953 53.050 -0.071 0.000 0.861 102 N CB -0.199 38.211 38.487 -0.129 0.000 0.986 102 N HN 0.100 nan 8.380 nan 0.000 0.428 103 F N 2.268 122.113 119.950 -0.176 0.000 2.293 103 F HA -0.132 4.395 4.527 0.000 0.000 0.300 103 F C 2.510 178.242 175.800 -0.114 0.000 1.086 103 F CA 0.948 58.845 58.000 -0.172 0.000 1.375 103 F CB -0.140 38.791 39.000 -0.115 0.000 1.045 103 F HN -0.029 nan 8.300 nan 0.000 0.516 104 Q N 0.938 120.712 119.800 -0.043 0.000 2.077 104 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 104 Q C 1.847 177.749 176.000 -0.164 0.000 0.989 104 Q CA 2.384 58.132 55.803 -0.091 0.000 0.853 104 Q CB -0.543 28.172 28.738 -0.039 0.000 0.907 104 Q HN 0.373 nan 8.270 nan 0.000 0.418 105 N N -0.276 118.337 118.700 -0.145 0.000 2.216 105 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 105 N C 1.878 177.295 175.510 -0.156 0.000 1.017 105 N CA 1.431 54.405 53.050 -0.128 0.000 0.861 105 N CB -0.216 38.223 38.487 -0.080 0.000 0.986 105 N HN 0.365 nan 8.380 nan 0.000 0.428 106 I N 0.459 120.873 120.570 -0.260 0.000 2.142 106 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 106 I C 2.338 178.222 176.117 -0.388 0.000 1.078 106 I CA 0.837 61.958 61.300 -0.299 0.000 1.343 106 I CB -0.401 37.221 38.000 -0.630 0.000 1.046 106 I HN -0.077 nan 8.210 nan 0.000 0.405 107 V N 0.532 120.008 119.914 -0.731 0.000 2.594 107 V HA -0.194 3.926 4.120 -0.000 0.000 0.253 107 V C 2.244 178.239 176.094 -0.166 0.000 1.069 107 V CA 1.594 63.608 62.300 -0.477 0.000 1.082 107 V CB 0.104 31.618 31.823 -0.516 0.000 0.680 107 V HN 0.244 nan 8.190 nan 0.000 0.469 108 V N -0.592 119.218 119.914 -0.173 0.000 2.788 108 V HA -0.100 4.020 4.120 -0.000 0.000 0.251 108 V C 2.213 178.216 176.094 -0.151 0.000 1.068 108 V CA 2.017 64.244 62.300 -0.122 0.000 1.090 108 V CB -0.081 31.673 31.823 -0.115 0.000 0.710 108 V HN 0.676 nan 8.190 nan 0.000 0.467 109 E N -0.970 119.095 120.200 -0.225 0.000 2.340 109 E HA 0.094 4.444 4.350 -0.000 0.000 0.198 109 E C -0.091 176.128 176.600 -0.635 0.000 0.961 109 E CA -0.038 56.083 56.400 -0.464 0.000 0.905 109 E CB 0.453 29.752 29.700 -0.669 0.000 0.884 109 E HN 0.528 nan 8.360 nan 0.000 0.491 110 F N 0.867 120.752 119.950 -0.108 0.000 2.359 110 F HA 0.344 4.871 4.527 0.000 0.000 0.369 110 F C -1.999 173.923 175.800 0.203 0.000 1.084 110 F CA -2.497 55.452 58.000 -0.086 0.000 1.096 110 F CB 1.592 40.483 39.000 -0.181 0.000 1.335 110 F HN -0.042 nan 8.300 nan 0.000 0.457 111 P HA -0.176 nan 4.420 nan 0.000 0.222 111 P C 1.556 179.019 177.300 0.271 0.000 1.147 111 P CA 1.142 64.380 63.100 0.229 0.000 0.790 111 P CB 0.273 32.064 31.700 0.152 0.000 0.780 112 A N -1.330 121.700 122.820 0.349 0.000 1.978 112 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 112 A C 1.868 179.508 177.584 0.093 0.000 1.170 112 A CA 1.336 53.459 52.037 0.144 0.000 0.636 112 A CB -1.717 17.270 19.000 -0.021 0.000 0.810 112 A HN 0.098 nan 8.150 nan 0.000 0.448 113 F N 1.107 121.203 119.950 0.243 0.000 2.102 113 F HA -0.194 4.332 4.527 -0.000 0.000 0.298 113 F C 3.022 178.944 175.800 0.203 0.000 1.105 113 F CA 1.870 60.018 58.000 0.247 0.000 1.239 113 F CB -0.446 38.722 39.000 0.279 0.000 0.991 113 F HN 0.346 nan 8.300 nan 0.000 0.474 114 S N 0.272 116.172 115.700 0.334 0.000 2.402 114 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 114 S C 1.954 176.650 174.600 0.159 0.000 1.021 114 S CA 0.919 59.252 58.200 0.221 0.000 0.974 114 S CB -1.001 62.291 63.200 0.154 0.000 0.800 114 S HN 0.394 nan 8.310 nan 0.000 0.484 115 L N 2.016 123.320 121.223 0.135 0.000 2.093 115 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 115 L C 3.019 179.935 176.870 0.077 0.000 1.085 115 L CA 1.519 56.412 54.840 0.089 0.000 0.755 115 L CB -0.774 41.325 42.059 0.066 0.000 0.904 115 L HN 0.505 nan 8.230 nan 0.000 0.435 116 N N 0.537 119.287 118.700 0.083 0.000 2.216 116 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 116 N C 1.963 177.531 175.510 0.097 0.000 1.017 116 N CA 1.139 54.228 53.050 0.066 0.000 0.861 116 N CB 0.057 38.567 38.487 0.038 0.000 0.986 116 N HN 0.297 nan 8.380 nan 0.000 0.428 117 M N 0.265 119.952 119.600 0.145 0.000 2.117 117 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 117 M C 2.259 178.627 176.300 0.113 0.000 1.065 117 M CA 1.079 56.467 55.300 0.147 0.000 1.114 117 M CB -0.120 32.594 32.600 0.190 0.000 1.361 117 M HN -0.051 nan 8.290 nan 0.000 0.408 118 V N 0.658 120.631 119.914 0.098 0.000 2.287 118 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 118 V C 2.368 178.501 176.094 0.065 0.000 1.053 118 V CA 2.063 64.409 62.300 0.076 0.000 1.027 118 V CB -0.755 31.108 31.823 0.067 0.000 0.646 118 V HN 0.487 nan 8.190 nan 0.000 0.447 119 K N -0.141 120.294 120.400 0.059 0.000 2.009 119 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 119 K C 2.066 178.695 176.600 0.048 0.000 1.049 119 K CA 2.058 58.373 56.287 0.046 0.000 0.929 119 K CB -0.259 32.263 32.500 0.035 0.000 0.714 119 K HN 0.323 nan 8.250 nan 0.000 0.440 120 V N 1.825 121.775 119.914 0.060 0.000 2.261 120 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 120 V C 2.414 178.554 176.094 0.077 0.000 1.047 120 V CA 1.728 64.065 62.300 0.061 0.000 1.015 120 V CB -0.402 31.475 31.823 0.090 0.000 0.642 120 V HN 0.332 nan 8.190 nan 0.000 0.446 121 L N 0.367 121.652 121.223 0.104 0.000 2.083 121 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 121 L C 2.639 179.554 176.870 0.075 0.000 1.083 121 L CA 1.622 56.527 54.840 0.108 0.000 0.752 121 L CB -1.139 40.983 42.059 0.105 0.000 0.899 121 L HN 0.486 nan 8.230 nan 0.000 0.433 122 G N -0.432 108.404 108.800 0.060 0.000 2.421 122 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 122 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 122 G C 1.213 176.138 174.900 0.041 0.000 1.171 122 G CA 0.845 45.973 45.100 0.047 0.000 0.775 122 G HN 0.276 nan 8.290 nan 0.000 0.543 123 D N 0.426 120.849 120.400 0.038 0.000 2.117 123 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 123 D C 2.694 179.012 176.300 0.031 0.000 0.987 123 D CA 0.522 54.541 54.000 0.031 0.000 0.829 123 D CB -0.149 40.664 40.800 0.021 0.000 0.961 123 D HN 0.290 nan 8.370 nan 0.000 0.460 124 L N 0.177 121.420 121.223 0.032 0.000 2.046 124 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 124 L C 2.416 179.314 176.870 0.047 0.000 1.077 124 L CA 0.530 55.391 54.840 0.036 0.000 0.747 124 L CB -0.363 41.728 42.059 0.053 0.000 0.896 124 L HN 0.060 nan 8.230 nan 0.000 0.432 125 L N 0.211 121.464 121.223 0.049 0.000 2.056 125 L HA -0.206 4.133 4.340 -0.000 0.000 0.207 125 L C 2.586 179.475 176.870 0.031 0.000 1.078 125 L CA 1.769 56.633 54.840 0.040 0.000 0.749 125 L CB -0.631 41.452 42.059 0.041 0.000 0.901 125 L HN 0.187 nan 8.230 nan 0.000 0.433 126 K N -0.718 119.702 120.400 0.033 0.000 2.032 126 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 126 K C 1.888 178.510 176.600 0.035 0.000 1.048 126 K CA 1.819 58.125 56.287 0.031 0.000 0.927 126 K CB -0.177 32.344 32.500 0.035 0.000 0.712 126 K HN 0.393 nan 8.250 nan 0.000 0.441 127 N N 0.519 119.246 118.700 0.045 0.000 2.120 127 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 127 N C 1.863 177.398 175.510 0.042 0.000 1.024 127 N CA 1.403 54.488 53.050 0.058 0.000 0.852 127 N CB -0.350 38.180 38.487 0.071 0.000 1.003 127 N HN 0.165 nan 8.380 nan 0.000 0.424 128 S N 1.276 116.993 115.700 0.029 0.000 2.368 128 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 128 S C 2.128 176.713 174.600 -0.025 0.000 1.030 128 S CA 0.681 58.883 58.200 0.002 0.000 0.999 128 S CB -0.226 62.983 63.200 0.015 0.000 0.844 128 S HN 0.263 nan 8.310 nan 0.000 0.459 129 L N 0.916 122.133 121.223 -0.011 0.000 2.093 129 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 129 L C 2.640 179.491 176.870 -0.032 0.000 1.085 129 L CA 1.153 55.980 54.840 -0.022 0.000 0.755 129 L CB -1.254 40.800 42.059 -0.009 0.000 0.904 129 L HN 0.310 nan 8.230 nan 0.000 0.435 130 T N 0.372 114.917 114.554 -0.015 0.000 2.746 130 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 130 T C 1.929 176.611 174.700 -0.031 0.000 1.039 130 T CA 1.355 63.445 62.100 -0.016 0.000 1.142 130 T CB -0.192 68.691 68.868 0.024 0.000 0.866 130 T HN 0.185 nan 8.240 nan 0.000 0.444 131 I N 0.489 121.031 120.570 -0.047 0.000 2.179 131 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 131 I C 2.227 178.229 176.117 -0.192 0.000 1.088 131 I CA 1.256 62.470 61.300 -0.144 0.000 1.357 131 I CB -0.389 37.447 38.000 -0.272 0.000 1.051 131 I HN 0.216 nan 8.210 nan 0.000 0.409 132 I N 0.744 121.220 120.570 -0.156 0.000 2.127 132 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 132 I C 2.259 178.279 176.117 -0.161 0.000 1.075 132 I CA 1.453 62.660 61.300 -0.155 0.000 1.334 132 I CB -0.609 37.321 38.000 -0.116 0.000 1.040 132 I HN 0.302 nan 8.210 nan 0.000 0.405 133 N N 1.162 119.791 118.700 -0.118 0.000 2.104 133 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 133 N C 1.876 177.349 175.510 -0.061 0.000 1.024 133 N CA 1.665 54.659 53.050 -0.093 0.000 0.853 133 N CB -0.795 37.690 38.487 -0.003 0.000 1.008 133 N HN 0.463 nan 8.380 nan 0.000 0.424 134 G N 0.736 109.505 108.800 -0.052 0.000 2.422 134 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.218 134 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.218 134 G C 1.704 176.608 174.900 0.006 0.000 1.146 134 G CA 0.380 45.480 45.100 -0.000 0.000 0.769 134 G HN 0.240 nan 8.290 nan 0.000 0.547 135 L N -0.008 121.171 121.223 -0.072 0.000 2.095 135 L HA 0.008 4.348 4.340 -0.000 0.000 0.204 135 L C 2.968 179.764 176.870 -0.123 0.000 1.080 135 L CA 0.224 55.020 54.840 -0.074 0.000 0.759 135 L CB -0.344 41.638 42.059 -0.127 0.000 0.914 135 L HN 0.059 nan 8.230 nan 0.000 0.439 136 V N -0.732 119.029 119.914 -0.256 0.000 2.392 136 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 136 V C 1.160 176.984 176.094 -0.450 0.000 1.059 136 V CA 1.757 63.787 62.300 -0.450 0.000 1.051 136 V CB -0.483 30.895 31.823 -0.741 0.000 0.658 136 V HN 0.322 nan 8.190 nan 0.000 0.455 137 F N -0.703 119.224 119.950 -0.038 0.000 2.908 137 F HA 0.318 4.845 4.527 -0.000 0.000 0.328 137 F C 1.616 177.407 175.800 -0.015 0.000 1.211 137 F CA -0.298 57.681 58.000 -0.036 0.000 1.291 137 F CB 0.096 39.057 39.000 -0.065 0.000 0.962 137 F HN -0.086 nan 8.300 nan 0.000 0.505 138 K N 0.721 121.199 120.400 0.129 0.000 2.044 138 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 138 K C 1.222 177.898 176.600 0.127 0.000 1.049 138 K CA 2.225 58.585 56.287 0.121 0.000 0.927 138 K CB 0.074 32.632 32.500 0.096 0.000 0.713 138 K HN 0.220 nan 8.250 nan 0.000 0.443 139 D N 0.010 120.477 120.400 0.113 0.000 2.084 139 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 139 D C 1.821 178.176 176.300 0.093 0.000 0.985 139 D CA 1.479 55.536 54.000 0.095 0.000 0.826 139 D CB -0.417 40.428 40.800 0.076 0.000 0.978 139 D HN 0.338 nan 8.370 nan 0.000 0.456 140 A N 0.956 123.831 122.820 0.091 0.000 1.940 140 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 140 A C 2.168 179.782 177.584 0.050 0.000 1.176 140 A CA 1.603 53.666 52.037 0.043 0.000 0.631 140 A CB -0.520 18.470 19.000 -0.018 0.000 0.814 140 A HN 0.104 nan 8.150 nan 0.000 0.446 141 R N -0.610 119.936 120.500 0.076 0.000 2.073 141 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 141 R C 2.169 178.576 176.300 0.179 0.000 1.134 141 R CA 1.638 57.782 56.100 0.074 0.000 0.952 141 R CB -0.448 29.881 30.300 0.047 0.000 0.850 141 R HN 0.562 nan 8.270 nan 0.000 0.433 142 L N 0.676 122.006 121.223 0.178 0.000 2.042 142 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 142 L C 2.600 179.571 176.870 0.169 0.000 1.076 142 L CA 1.516 56.473 54.840 0.195 0.000 0.749 142 L CB -0.163 41.991 42.059 0.158 0.000 0.893 142 L HN 0.246 nan 8.230 nan 0.000 0.432 143 R N -0.880 119.700 120.500 0.133 0.000 2.092 143 R HA -0.171 4.169 4.340 -0.000 0.000 0.231 143 R C 2.100 178.499 176.300 0.166 0.000 1.119 143 R CA 1.243 57.415 56.100 0.119 0.000 0.970 143 R CB -0.439 29.904 30.300 0.071 0.000 0.864 143 R HN 0.268 nan 8.270 nan 0.000 0.440 144 L N 0.942 122.273 121.223 0.181 0.000 2.027 144 L HA -0.068 4.272 4.340 -0.000 0.000 0.206 144 L C 2.289 179.343 176.870 0.307 0.000 1.074 144 L CA 1.925 56.924 54.840 0.265 0.000 0.745 144 L CB -0.704 41.495 42.059 0.233 0.000 0.898 144 L HN 0.106 nan 8.230 nan 0.000 0.433 145 A N 0.060 123.054 122.820 0.291 0.000 1.908 145 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 145 A C 2.162 179.810 177.584 0.107 0.000 1.181 145 A CA 1.975 54.114 52.037 0.170 0.000 0.627 145 A CB -0.848 18.298 19.000 0.244 0.000 0.818 145 A HN 0.754 nan 8.150 nan 0.000 0.445 146 E N -1.620 118.667 120.200 0.144 0.000 2.106 146 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 146 E C 1.854 178.532 176.600 0.130 0.000 0.984 146 E CA 1.244 57.711 56.400 0.111 0.000 0.806 146 E CB -0.544 29.222 29.700 0.109 0.000 0.750 146 E HN 0.543 nan 8.360 nan 0.000 0.458 147 F N 2.532 122.504 119.950 0.037 0.000 2.095 147 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 147 F C 1.935 177.745 175.800 0.016 0.000 1.104 147 F CA 1.441 59.457 58.000 0.026 0.000 1.232 147 F CB -0.267 38.751 39.000 0.031 0.000 0.987 147 F HN -0.061 nan 8.300 nan 0.000 0.475 148 L N -0.661 120.416 121.223 -0.243 0.000 2.141 148 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 148 L C 2.371 179.088 176.870 -0.255 0.000 1.094 148 L CA 0.844 55.469 54.840 -0.357 0.000 0.763 148 L CB -0.928 41.025 42.059 -0.176 0.000 0.908 148 L HN 0.044 nan 8.230 nan 0.000 0.437 149 V N -0.396 119.430 119.914 -0.147 0.000 2.358 149 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 149 V C 2.482 178.514 176.094 -0.103 0.000 1.047 149 V CA 1.738 63.976 62.300 -0.103 0.000 1.035 149 V CB -0.412 31.381 31.823 -0.051 0.000 0.658 149 V HN 0.410 nan 8.190 nan 0.000 0.452 150 Q N 0.745 120.486 119.800 -0.098 0.000 2.020 150 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 150 Q C 2.190 178.112 176.000 -0.131 0.000 0.982 150 Q CA 2.348 58.105 55.803 -0.076 0.000 0.838 150 Q CB -0.762 27.972 28.738 -0.007 0.000 0.899 150 Q HN 0.565 nan 8.270 nan 0.000 0.423 151 A N 0.349 123.005 122.820 -0.274 0.000 1.908 151 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 151 A C 2.297 179.774 177.584 -0.179 0.000 1.181 151 A CA 2.174 54.036 52.037 -0.290 0.000 0.627 151 A CB -1.261 17.401 19.000 -0.563 0.000 0.818 151 A HN 0.535 nan 8.150 nan 0.000 0.445 152 A N -0.786 121.932 122.820 -0.169 0.000 1.908 152 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 152 A C 2.295 179.832 177.584 -0.078 0.000 1.181 152 A CA 1.963 53.933 52.037 -0.111 0.000 0.627 152 A CB -0.532 18.406 19.000 -0.104 0.000 0.818 152 A HN 0.615 nan 8.150 nan 0.000 0.445 153 M N -0.757 118.799 119.600 -0.072 0.000 2.117 153 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 153 M C 1.118 177.394 176.300 -0.040 0.000 1.065 153 M CA 2.184 57.456 55.300 -0.048 0.000 1.114 153 M CB -0.279 32.298 32.600 -0.038 0.000 1.361 153 M HN 0.343 nan 8.290 nan 0.000 0.408 154 D N -0.502 119.871 120.400 -0.045 0.000 2.120 154 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 154 D C 1.933 178.215 176.300 -0.030 0.000 0.972 154 D CA 2.168 56.150 54.000 -0.030 0.000 0.837 154 D CB -0.177 40.609 40.800 -0.023 0.000 0.989 154 D HN 0.528 nan 8.370 nan 0.000 0.469 155 T N -2.721 111.807 114.554 -0.043 0.000 2.985 155 T HA 0.252 4.602 4.350 -0.000 0.000 0.254 155 T C 1.236 175.914 174.700 -0.037 0.000 1.021 155 T CA -0.029 62.049 62.100 -0.036 0.000 0.957 155 T CB 0.181 69.025 68.868 -0.039 0.000 1.047 155 T HN 0.037 nan 8.240 nan 0.000 0.511 156 G N 2.285 111.057 108.800 -0.046 0.000 2.254 156 G HA2 0.461 4.421 3.960 -0.000 0.000 0.253 156 G HA3 0.461 4.421 3.960 -0.000 0.000 0.253 156 G C -0.529 174.352 174.900 -0.032 0.000 1.246 156 G CA -0.265 44.809 45.100 -0.044 0.000 0.946 156 G HN 0.583 nan 8.290 nan 0.000 0.474 157 L N 2.257 123.464 121.223 -0.027 0.000 2.305 157 L HA 0.344 4.684 4.340 -0.000 0.000 0.284 157 L C 0.310 177.168 176.870 -0.020 0.000 1.013 157 L CA -1.315 53.513 54.840 -0.021 0.000 0.819 157 L CB 1.822 43.871 42.059 -0.016 0.000 1.227 157 L HN 0.365 nan 8.230 nan 0.000 0.417 158 K N 3.374 123.763 120.400 -0.018 0.000 2.447 158 K HA 0.331 4.651 4.320 -0.000 0.000 0.281 158 K C -0.659 175.933 176.600 -0.013 0.000 1.031 158 K CA -0.046 56.231 56.287 -0.016 0.000 1.019 158 K CB 0.519 33.010 32.500 -0.015 0.000 0.918 158 K HN 0.414 nan 8.250 nan 0.000 0.476 159 V N 1.757 121.664 119.914 -0.013 0.000 3.074 159 V HA 0.730 4.850 4.120 -0.000 0.000 0.314 159 V C -2.602 173.487 176.094 -0.009 0.000 1.117 159 V CA -2.927 59.367 62.300 -0.010 0.000 1.014 159 V CB 1.556 33.374 31.823 -0.009 0.000 1.057 159 V HN 0.644 nan 8.190 nan 0.000 0.438 160 P HA 0.186 nan 4.420 nan 0.000 0.264 160 P C 0.020 177.317 177.300 -0.005 0.000 1.193 160 P CA 0.707 63.804 63.100 -0.006 0.000 0.763 160 P CB 0.328 32.026 31.700 -0.004 0.000 0.810 161 Q N -0.260 119.536 119.800 -0.006 0.000 2.342 161 Q HA -0.186 4.154 4.340 -0.000 0.000 0.196 161 Q C 0.629 176.625 176.000 -0.007 0.000 0.629 161 Q CA 1.277 57.077 55.803 -0.005 0.000 1.365 161 Q CB -1.772 26.965 28.738 -0.002 0.000 1.406 161 Q HN 0.829 nan 8.270 nan 0.000 0.840 162 G N -0.533 108.261 108.800 -0.010 0.000 2.393 162 G HA2 0.583 4.543 3.960 -0.000 0.000 0.264 162 G HA3 0.583 4.543 3.960 -0.000 0.000 0.264 162 G C -1.741 173.148 174.900 -0.019 0.000 1.221 162 G CA -0.524 44.568 45.100 -0.015 0.000 0.912 162 G HN 0.058 nan 8.290 nan 0.000 0.483 163 I N 0.786 121.342 120.570 -0.023 0.000 2.512 163 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 163 I C -0.320 175.780 176.117 -0.029 0.000 1.069 163 I CA -0.626 60.657 61.300 -0.028 0.000 1.056 163 I CB 2.426 40.403 38.000 -0.038 0.000 1.229 163 I HN 0.410 nan 8.210 nan 0.000 0.429 164 K N 5.946 126.331 120.400 -0.025 0.000 2.258 164 K HA 0.550 4.869 4.320 -0.000 0.000 0.284 164 K C -1.374 175.206 176.600 -0.033 0.000 1.051 164 K CA -0.458 55.815 56.287 -0.023 0.000 0.923 164 K CB 0.812 33.303 32.500 -0.016 0.000 1.046 164 K HN 0.387 nan 8.250 nan 0.000 0.474 165 L N 3.758 124.958 121.223 -0.038 0.000 2.329 165 L HA 0.336 4.676 4.340 -0.000 0.000 0.279 165 L C -0.496 176.352 176.870 -0.036 0.000 1.014 165 L CA -0.223 54.584 54.840 -0.054 0.000 0.814 165 L CB 1.810 43.818 42.059 -0.084 0.000 1.257 165 L HN 0.605 nan 8.230 nan 0.000 0.424 166 E N 4.208 124.387 120.200 -0.034 0.000 2.114 166 E HA 0.290 4.640 4.350 -0.000 0.000 0.266 166 E C 0.467 177.064 176.600 -0.005 0.000 0.896 166 E CA -0.234 56.160 56.400 -0.011 0.000 0.750 166 E CB 1.679 31.378 29.700 -0.002 0.000 1.121 166 E HN 0.527 nan 8.360 nan 0.000 0.413 167 L N 0.908 122.147 121.223 0.027 0.000 2.270 167 L HA 0.053 4.393 4.340 -0.000 0.000 0.210 167 L C 1.515 178.476 176.870 0.152 0.000 1.104 167 L CA 0.860 55.758 54.840 0.098 0.000 0.804 167 L CB -0.144 42.021 42.059 0.176 0.000 0.937 167 L HN 0.825 nan 8.230 nan 0.000 0.450 168 G N 0.617 109.472 108.800 0.091 0.000 2.184 168 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 168 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 168 G C 0.151 175.094 174.900 0.072 0.000 0.975 168 G CA 0.357 45.501 45.100 0.074 0.000 0.642 168 G HN 0.256 nan 8.290 nan 0.000 0.536 169 L N 0.485 121.764 121.223 0.094 0.000 2.401 169 L HA 0.495 4.835 4.340 -0.000 0.000 0.266 169 L C 0.204 177.108 176.870 0.055 0.000 0.991 169 L CA -1.172 53.705 54.840 0.061 0.000 0.818 169 L CB 1.901 43.987 42.059 0.045 0.000 1.321 169 L HN 0.308 nan 8.230 nan 0.000 0.413 170 N N -0.638 118.078 118.700 0.026 0.000 2.364 170 N HA 0.194 4.934 4.740 -0.000 0.000 0.264 170 N C 0.568 176.084 175.510 0.009 0.000 1.263 170 N CA -0.407 52.656 53.050 0.020 0.000 0.959 170 N CB 0.238 38.730 38.487 0.010 0.000 1.204 170 N HN 0.526 nan 8.380 nan 0.000 0.550 171 T N -0.576 113.980 114.554 0.004 0.000 2.746 171 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 171 T C 1.247 175.928 174.700 -0.032 0.000 1.039 171 T CA 1.162 63.256 62.100 -0.009 0.000 1.142 171 T CB -0.245 68.615 68.868 -0.013 0.000 0.866 171 T HN 0.470 nan 8.240 nan 0.000 0.444 172 E N 1.185 121.367 120.200 -0.030 0.000 2.077 172 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 172 E C 2.277 178.847 176.600 -0.049 0.000 0.989 172 E CA 1.155 57.532 56.400 -0.039 0.000 0.800 172 E CB -0.157 29.526 29.700 -0.029 0.000 0.746 172 E HN 0.623 nan 8.360 nan 0.000 0.452 173 E N 0.184 120.357 120.200 -0.044 0.000 2.106 173 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 173 E C 2.251 178.790 176.600 -0.102 0.000 0.984 173 E CA 0.666 57.032 56.400 -0.057 0.000 0.806 173 E CB -0.083 29.595 29.700 -0.038 0.000 0.750 173 E HN 0.232 nan 8.360 nan 0.000 0.458 174 I N 1.128 121.631 120.570 -0.111 0.000 2.179 174 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 174 I C 2.553 178.560 176.117 -0.183 0.000 1.088 174 I CA 1.013 62.192 61.300 -0.203 0.000 1.357 174 I CB -0.358 37.571 38.000 -0.119 0.000 1.051 174 I HN 0.090 nan 8.210 nan 0.000 0.409 175 A N 0.807 123.557 122.820 -0.118 0.000 1.892 175 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 175 A C 2.401 179.926 177.584 -0.099 0.000 1.188 175 A CA 1.742 53.715 52.037 -0.106 0.000 0.631 175 A CB -0.997 17.950 19.000 -0.088 0.000 0.822 175 A HN 0.458 nan 8.150 nan 0.000 0.447 176 L N -1.206 119.964 121.223 -0.089 0.000 2.017 176 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 176 L C 2.745 179.562 176.870 -0.089 0.000 1.073 176 L CA 2.091 56.886 54.840 -0.075 0.000 0.745 176 L CB -0.211 41.810 42.059 -0.062 0.000 0.894 176 L HN 0.607 nan 8.230 nan 0.000 0.432 177 M N -0.667 118.857 119.600 -0.127 0.000 2.108 177 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 177 M C 1.727 177.941 176.300 -0.143 0.000 1.066 177 M CA 1.776 56.984 55.300 -0.152 0.000 1.107 177 M CB -0.016 32.436 32.600 -0.246 0.000 1.356 177 M HN 0.278 nan 8.290 nan 0.000 0.406 178 L N -0.154 120.977 121.223 -0.152 0.000 2.592 178 L HA 0.214 4.554 4.340 -0.000 0.000 0.227 178 L C 0.930 177.761 176.870 -0.065 0.000 1.127 178 L CA 0.201 54.976 54.840 -0.109 0.000 0.884 178 L CB -0.535 41.456 42.059 -0.113 0.000 1.065 178 L HN 0.629 nan 8.230 nan 0.000 0.457 179 G N 1.102 109.864 108.800 -0.063 0.000 2.333 179 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.296 179 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.296 179 G C 0.091 174.967 174.900 -0.040 0.000 1.059 179 G CA 0.691 45.766 45.100 -0.042 0.000 1.050 179 G HN 0.348 nan 8.290 nan 0.000 0.508 180 T N -1.461 113.058 114.554 -0.059 0.000 2.618 180 T HA 0.821 5.171 4.350 -0.000 0.000 0.286 180 T C 0.623 175.277 174.700 -0.077 0.000 1.027 180 T CA 0.822 62.880 62.100 -0.069 0.000 1.063 180 T CB 1.257 70.063 68.868 -0.103 0.000 1.440 180 T HN 1.142 nan 8.240 nan 0.000 0.505 181 T N -0.467 114.028 114.554 -0.098 0.000 2.943 181 T HA 0.444 4.794 4.350 -0.000 0.000 0.284 181 T C 1.211 175.845 174.700 -0.110 0.000 1.015 181 T CA -0.752 61.296 62.100 -0.087 0.000 1.042 181 T CB 1.368 70.196 68.868 -0.067 0.000 1.055 181 T HN 0.661 nan 8.240 nan 0.000 0.500 182 R N 0.270 120.722 120.500 -0.081 0.000 2.091 182 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 182 R C 2.063 178.304 176.300 -0.097 0.000 1.136 182 R CA 1.827 57.880 56.100 -0.077 0.000 0.959 182 R CB -0.419 29.851 30.300 -0.051 0.000 0.856 182 R HN 0.710 nan 8.270 nan 0.000 0.437 183 Q N -0.465 119.279 119.800 -0.094 0.000 2.084 183 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 183 Q C 2.063 177.951 176.000 -0.186 0.000 0.978 183 Q CA 2.402 58.146 55.803 -0.098 0.000 0.844 183 Q CB -0.455 28.251 28.738 -0.054 0.000 0.898 183 Q HN 0.320 nan 8.270 nan 0.000 0.426 184 T N -0.026 114.342 114.554 -0.308 0.000 2.746 184 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 184 T C 1.888 176.307 174.700 -0.467 0.000 1.039 184 T CA 1.278 62.990 62.100 -0.646 0.000 1.142 184 T CB -0.277 68.104 68.868 -0.812 0.000 0.866 184 T HN 0.047 nan 8.240 nan 0.000 0.444 185 V N 1.190 120.938 119.914 -0.276 0.000 2.261 185 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 185 V C 2.701 178.708 176.094 -0.144 0.000 1.047 185 V CA 1.985 64.179 62.300 -0.177 0.000 1.015 185 V CB -0.969 30.794 31.823 -0.100 0.000 0.642 185 V HN 0.477 nan 8.190 nan 0.000 0.446 186 S N -0.425 115.204 115.700 -0.119 0.000 2.370 186 S HA -0.191 4.279 4.470 -0.000 0.000 0.226 186 S C 2.011 176.550 174.600 -0.103 0.000 1.033 186 S CA 1.909 60.060 58.200 -0.082 0.000 1.011 186 S CB -0.278 62.887 63.200 -0.059 0.000 0.852 186 S HN 0.309 nan 8.310 nan 0.000 0.457 187 V N 1.864 121.697 119.914 -0.136 0.000 2.287 187 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 187 V C 2.362 178.352 176.094 -0.175 0.000 1.053 187 V CA 1.970 64.202 62.300 -0.113 0.000 1.027 187 V CB -0.600 31.184 31.823 -0.064 0.000 0.646 187 V HN 0.486 nan 8.190 nan 0.000 0.447 188 L N -1.098 119.960 121.223 -0.275 0.000 2.156 188 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 188 L C 2.329 178.872 176.870 -0.546 0.000 1.095 188 L CA 1.153 55.718 54.840 -0.459 0.000 0.770 188 L CB -0.407 41.368 42.059 -0.472 0.000 0.914 188 L HN 0.304 nan 8.230 nan 0.000 0.439 189 L N -0.385 120.700 121.223 -0.230 0.000 2.056 189 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 189 L C 2.313 179.173 176.870 -0.017 0.000 1.078 189 L CA 0.957 55.779 54.840 -0.029 0.000 0.749 189 L CB -0.572 41.512 42.059 0.042 0.000 0.901 189 L HN 0.338 nan 8.230 nan 0.000 0.433 190 N N -0.001 118.664 118.700 -0.059 0.000 2.166 190 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 190 N C 1.429 176.916 175.510 -0.037 0.000 1.019 190 N CA 1.263 54.296 53.050 -0.028 0.000 0.856 190 N CB -0.335 38.134 38.487 -0.029 0.000 0.993 190 N HN 0.277 nan 8.380 nan 0.000 0.426 191 D N 0.034 120.359 120.400 -0.124 0.000 2.117 191 D HA -0.043 4.597 4.640 -0.000 0.000 0.198 191 D C 1.854 178.133 176.300 -0.035 0.000 0.982 191 D CA 0.621 54.544 54.000 -0.129 0.000 0.828 191 D CB -0.423 40.231 40.800 -0.242 0.000 0.967 191 D HN 0.294 nan 8.370 nan 0.000 0.464 192 F N 1.000 120.916 119.950 -0.056 0.000 2.126 192 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 192 F C 2.491 178.289 175.800 -0.003 0.000 1.096 192 F CA 0.580 58.556 58.000 -0.041 0.000 1.255 192 F CB -0.026 38.948 39.000 -0.043 0.000 0.997 192 F HN -0.099 nan 8.300 nan 0.000 0.479 193 K N 1.165 121.676 120.400 0.186 0.000 2.009 193 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 193 K C 1.958 178.609 176.600 0.086 0.000 1.049 193 K CA 1.426 57.777 56.287 0.107 0.000 0.929 193 K CB -0.257 32.285 32.500 0.070 0.000 0.714 193 K HN 0.130 nan 8.250 nan 0.000 0.440 194 K N 0.266 120.708 120.400 0.070 0.000 2.152 194 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 194 K C 2.064 178.710 176.600 0.077 0.000 1.048 194 K CA 1.400 57.721 56.287 0.057 0.000 0.933 194 K CB -0.184 32.337 32.500 0.035 0.000 0.721 194 K HN 0.340 nan 8.250 nan 0.000 0.447 195 M N -0.614 119.054 119.600 0.113 0.000 2.595 195 M HA 0.040 4.520 4.480 -0.000 0.000 0.248 195 M C 0.907 177.278 176.300 0.119 0.000 1.119 195 M CA 0.750 56.133 55.300 0.138 0.000 1.079 195 M CB 0.216 32.946 32.600 0.217 0.000 1.472 195 M HN 0.353 nan 8.290 nan 0.000 0.501 196 G N 0.802 109.660 108.800 0.097 0.000 2.136 196 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 196 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 196 G C 0.620 175.559 174.900 0.065 0.000 0.989 196 G CA 0.188 45.330 45.100 0.071 0.000 0.682 196 G HN 0.514 nan 8.290 nan 0.000 0.522 197 I N -0.683 119.938 120.570 0.085 0.000 2.406 197 I HA 0.214 4.384 4.170 -0.000 0.000 0.249 197 I C 1.241 177.366 176.117 0.012 0.000 1.122 197 I CA 1.572 62.896 61.300 0.040 0.000 1.431 197 I CB -0.106 37.902 38.000 0.014 0.000 1.087 197 I HN 0.430 nan 8.210 nan 0.000 0.424 198 L N -3.460 117.790 121.223 0.045 0.000 2.720 198 L HA 0.655 4.995 4.340 -0.000 0.000 0.261 198 L C -1.349 175.550 176.870 0.047 0.000 1.046 198 L CA -0.812 54.048 54.840 0.033 0.000 0.886 198 L CB 1.362 43.436 42.059 0.025 0.000 1.493 198 L HN -0.305 nan 8.230 nan 0.000 0.407 199 E N 0.527 120.747 120.200 0.033 0.000 2.238 199 E HA 0.513 4.863 4.350 -0.000 0.000 0.267 199 E C -1.188 175.431 176.600 0.032 0.000 0.887 199 E CA -0.660 55.759 56.400 0.033 0.000 0.769 199 E CB 2.503 32.216 29.700 0.022 0.000 1.187 199 E HN 0.558 nan 8.360 nan 0.000 0.416 200 R N 1.522 122.043 120.500 0.034 0.000 2.198 200 R HA 0.251 4.591 4.340 -0.000 0.000 0.339 200 R C 1.087 177.400 176.300 0.022 0.000 1.020 200 R CA -0.234 55.885 56.100 0.031 0.000 0.864 200 R CB 0.822 31.142 30.300 0.034 0.000 1.105 200 R HN 0.214 nan 8.270 nan 0.000 0.463 201 V N 2.544 122.469 119.914 0.018 0.000 2.379 201 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 201 V C 0.638 176.740 176.094 0.014 0.000 1.044 201 V CA 1.689 63.998 62.300 0.014 0.000 1.036 201 V CB -0.754 31.076 31.823 0.011 0.000 0.664 201 V HN 0.890 nan 8.190 nan 0.000 0.453 202 N N -2.427 116.284 118.700 0.017 0.000 3.526 202 N HA 0.117 4.857 4.740 -0.000 0.000 0.328 202 N C 0.215 175.738 175.510 0.022 0.000 1.601 202 N CA -0.681 52.379 53.050 0.017 0.000 0.834 202 N CB 0.361 38.856 38.487 0.014 0.000 1.983 202 N HN -0.121 nan 8.380 nan 0.000 0.579 203 Q N -0.774 119.039 119.800 0.021 0.000 2.364 203 Q HA 0.146 4.486 4.340 -0.000 0.000 0.207 203 Q C 0.714 176.738 176.000 0.040 0.000 0.970 203 Q CA 1.032 56.851 55.803 0.027 0.000 0.888 203 Q CB 0.071 28.820 28.738 0.019 0.000 0.951 203 Q HN 0.396 nan 8.270 nan 0.000 0.469 204 R N -0.860 119.663 120.500 0.037 0.000 2.419 204 R HA 0.156 4.496 4.340 -0.000 0.000 0.235 204 R C -0.038 176.285 176.300 0.038 0.000 0.899 204 R CA 0.315 56.442 56.100 0.045 0.000 1.048 204 R CB 1.244 31.566 30.300 0.036 0.000 1.182 204 R HN -0.070 nan 8.270 nan 0.000 0.544 205 T N 1.713 116.284 114.554 0.027 0.000 2.841 205 T HA 0.527 4.877 4.350 -0.000 0.000 0.285 205 T C -0.670 174.038 174.700 0.014 0.000 0.991 205 T CA -0.476 61.633 62.100 0.015 0.000 0.966 205 T CB 1.963 70.837 68.868 0.011 0.000 0.962 205 T HN -0.049 nan 8.240 nan 0.000 0.438 206 L N 3.098 124.323 121.223 0.004 0.000 2.354 206 L HA 0.637 4.977 4.340 -0.000 0.000 0.269 206 L C -0.812 176.054 176.870 -0.007 0.000 1.005 206 L CA -1.212 53.630 54.840 0.004 0.000 0.819 206 L CB 1.931 43.990 42.059 0.000 0.000 1.311 206 L HN 0.392 nan 8.230 nan 0.000 0.423 207 L N 3.348 124.569 121.223 -0.002 0.000 2.280 207 L HA 0.392 4.732 4.340 -0.000 0.000 0.287 207 L C -0.811 176.052 176.870 -0.011 0.000 1.023 207 L CA -0.619 54.217 54.840 -0.007 0.000 0.819 207 L CB 1.516 43.575 42.059 -0.001 0.000 1.212 207 L HN 0.329 nan 8.230 nan 0.000 0.420 208 L N 4.580 125.788 121.223 -0.025 0.000 2.261 208 L HA 0.232 4.572 4.340 -0.000 0.000 0.289 208 L C 1.059 177.914 176.870 -0.026 0.000 1.059 208 L CA 0.500 55.319 54.840 -0.035 0.000 0.816 208 L CB 0.986 43.010 42.059 -0.058 0.000 1.191 208 L HN 0.494 nan 8.230 nan 0.000 0.431 209 K N 1.072 121.462 120.400 -0.016 0.000 2.323 209 K HA 0.129 4.449 4.320 -0.000 0.000 0.197 209 K C -0.101 176.492 176.600 -0.012 0.000 1.043 209 K CA 0.384 56.666 56.287 -0.009 0.000 0.997 209 K CB 0.510 33.013 32.500 0.004 0.000 0.807 209 K HN 0.397 nan 8.250 nan 0.000 0.497 210 D N 0.706 121.094 120.400 -0.020 0.000 2.429 210 D HA 0.042 4.682 4.640 -0.000 0.000 0.255 210 D C 0.187 176.462 176.300 -0.041 0.000 1.257 210 D CA -0.212 53.776 54.000 -0.020 0.000 0.890 210 D CB 0.968 41.768 40.800 0.000 0.000 1.267 210 D HN -0.124 nan 8.370 nan 0.000 0.521 211 L N 2.720 123.914 121.223 -0.048 0.000 2.083 211 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 211 L C 2.142 178.980 176.870 -0.054 0.000 1.083 211 L CA 2.000 56.803 54.840 -0.061 0.000 0.752 211 L CB -0.361 41.664 42.059 -0.056 0.000 0.899 211 L HN 0.454 nan 8.230 nan 0.000 0.433 212 Q N -0.418 119.356 119.800 -0.044 0.000 2.061 212 Q HA -0.296 4.044 4.340 -0.000 0.000 0.204 212 Q C 2.358 178.326 176.000 -0.054 0.000 0.984 212 Q CA 2.118 57.894 55.803 -0.045 0.000 0.846 212 Q CB -0.158 28.557 28.738 -0.039 0.000 0.902 212 Q HN 0.556 nan 8.270 nan 0.000 0.421 213 K N 0.003 120.378 120.400 -0.041 0.000 2.097 213 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 213 K C 2.156 178.741 176.600 -0.024 0.000 1.049 213 K CA 0.956 57.219 56.287 -0.040 0.000 0.933 213 K CB -0.098 32.415 32.500 0.021 0.000 0.717 213 K HN 0.206 nan 8.250 nan 0.000 0.442 214 L N 1.712 122.927 121.223 -0.014 0.000 2.093 214 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 214 L C 1.682 178.554 176.870 0.004 0.000 1.085 214 L CA 1.733 56.562 54.840 -0.017 0.000 0.755 214 L CB -0.167 41.782 42.059 -0.184 0.000 0.904 214 L HN 0.021 nan 8.230 nan 0.000 0.435 215 K N -0.390 119.987 120.400 -0.038 0.000 2.280 215 K HA -0.168 4.152 4.320 -0.000 0.000 0.202 215 K C 1.801 178.369 176.600 -0.053 0.000 1.047 215 K CA 1.440 57.707 56.287 -0.033 0.000 0.942 215 K CB -0.109 32.365 32.500 -0.042 0.000 0.739 215 K HN 0.521 nan 8.250 nan 0.000 0.457 216 E N -0.168 119.954 120.200 -0.130 0.000 2.204 216 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 216 E C 1.388 177.817 176.600 -0.284 0.000 0.989 216 E CA 0.895 57.147 56.400 -0.248 0.000 0.824 216 E CB -0.031 29.436 29.700 -0.388 0.000 0.756 216 E HN 0.321 nan 8.360 nan 0.000 0.477 217 F N -0.079 119.893 119.950 0.036 0.000 2.615 217 F HA 0.014 4.541 4.527 0.000 0.000 0.297 217 F C 2.453 178.301 175.800 0.080 0.000 1.124 217 F CA 0.204 58.258 58.000 0.091 0.000 1.451 217 F CB 0.331 39.431 39.000 0.166 0.000 1.103 217 F HN -0.080 nan 8.300 nan 0.000 0.569 218 S N -1.087 114.718 115.700 0.176 0.000 2.562 218 S HA 0.082 4.552 4.470 -0.000 0.000 0.221 218 S C 0.989 175.635 174.600 0.075 0.000 0.975 218 S CA 0.020 58.291 58.200 0.119 0.000 0.918 218 S CB -0.163 63.081 63.200 0.072 0.000 0.772 218 S HN 0.109 nan 8.310 nan 0.000 0.531 219 S N 0.000 115.729 115.700 0.049 0.000 2.498 219 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 219 S CA 0.000 58.213 58.200 0.021 0.000 1.107 219 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 219 S HN 0.000 nan 8.310 nan 0.000 0.517