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 2fpz_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.125 176.117 0.013 0.000 1.063 16 I CA 0.000 61.301 61.300 0.002 0.000 1.566 16 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 17 V N 3.807 123.726 119.914 0.008 0.000 2.435 17 V HA 0.720 4.840 4.120 0.000 0.000 0.290 17 V C 1.040 177.133 176.094 -0.000 0.000 1.030 17 V CA 0.408 62.714 62.300 0.009 0.000 0.881 17 V CB 1.319 33.147 31.823 0.007 0.000 0.983 17 V HN 1.156 nan 8.190 nan 0.000 0.445 18 G N 3.437 112.240 108.800 0.005 0.000 2.147 18 G HA2 -0.115 3.845 3.960 0.000 0.000 0.244 18 G HA3 -0.115 3.845 3.960 0.000 0.000 0.244 18 G C 0.389 175.292 174.900 0.005 0.000 1.005 18 G CA 0.198 45.298 45.100 0.001 0.000 0.713 18 G HN 1.339 nan 8.290 nan 0.000 0.515 19 G N -1.552 107.258 108.800 0.017 0.000 3.075 19 G HA2 0.757 4.717 3.960 0.000 0.000 0.253 19 G HA3 0.757 4.717 3.960 0.000 0.000 0.253 19 G C -0.377 174.556 174.900 0.054 0.000 1.353 19 G CA -0.327 44.797 45.100 0.041 0.000 1.051 19 G HN 0.505 nan 8.290 nan 0.000 0.553 20 Q N -1.023 118.827 119.800 0.082 0.000 2.668 20 Q HA 0.372 4.712 4.340 0.000 0.000 0.298 20 Q C -0.977 175.055 176.000 0.053 0.000 1.071 20 Q CA -0.786 55.058 55.803 0.068 0.000 0.789 20 Q CB 2.048 30.836 28.738 0.083 0.000 1.497 20 Q HN 0.547 nan 8.270 nan 0.000 0.460 21 E N 0.489 120.709 120.200 0.034 0.000 2.384 21 E HA 0.300 4.650 4.350 0.000 0.000 0.266 21 E C -0.884 175.723 176.600 0.012 0.000 1.012 21 E CA -0.270 56.133 56.400 0.005 0.000 0.901 21 E CB 0.747 30.448 29.700 0.002 0.000 0.967 21 E HN 0.485 nan 8.360 nan 0.000 0.435 22 A N 4.979 127.796 122.820 -0.005 0.000 2.340 22 A HA 0.364 4.684 4.320 0.000 0.000 0.268 22 A C -2.227 175.313 177.584 -0.074 0.000 1.100 22 A CA -1.403 50.648 52.037 0.022 0.000 0.803 22 A CB 0.170 19.258 19.000 0.145 0.000 1.043 22 A HN 0.357 nan 8.150 nan 0.000 0.488 23 P HA 0.144 nan 4.420 nan 0.000 0.269 23 P C 0.795 177.984 177.300 -0.186 0.000 1.209 23 P CA -0.276 62.729 63.100 -0.159 0.000 0.776 23 P CB 0.514 32.087 31.700 -0.211 0.000 0.876 24 R N 1.931 122.364 120.500 -0.112 0.000 2.159 24 R HA -0.140 4.200 4.340 0.000 0.000 0.237 24 R C 1.428 177.687 176.300 -0.069 0.000 1.131 24 R CA 2.051 58.122 56.100 -0.049 0.000 0.982 24 R CB -0.307 29.998 30.300 0.008 0.000 0.868 24 R HN 0.589 nan 8.270 nan 0.000 0.453 25 S N -0.508 115.094 115.700 -0.163 0.000 2.575 25 S HA 0.142 4.612 4.470 0.000 0.000 0.215 25 S C 0.152 174.473 174.600 -0.464 0.000 0.966 25 S CA -0.247 57.828 58.200 -0.210 0.000 0.911 25 S CB 0.290 63.398 63.200 -0.154 0.000 0.780 25 S HN -0.024 nan 8.310 nan 0.000 0.514 26 K N 1.257 121.260 120.400 -0.662 0.000 2.110 26 K HA 0.249 4.570 4.320 0.000 0.000 0.263 26 K C -0.610 175.230 176.600 -1.266 0.000 0.975 26 K CA -0.687 54.841 56.287 -1.266 0.000 0.895 26 K CB 0.447 31.943 32.500 -1.674 0.000 1.060 26 K HN 0.556 nan 8.250 nan 0.000 0.448 27 W N 1.533 122.216 121.300 -1.029 0.000 5.820 27 W HA -0.123 4.537 4.660 0.000 0.000 0.415 27 W C -1.512 174.191 176.519 -1.360 0.000 1.627 27 W CA -0.520 55.958 57.345 -1.445 0.000 0.991 27 W CB -1.686 27.249 29.460 -0.875 0.000 2.842 27 W HN 0.520 nan 8.180 nan 0.000 1.416 28 P HA -0.144 nan 4.420 nan 0.000 0.237 28 P C 1.058 178.021 177.300 -0.561 0.000 1.178 28 P CA 1.974 64.563 63.100 -0.851 0.000 0.766 28 P CB -0.173 30.998 31.700 -0.880 0.000 0.876 29 W N -0.673 120.500 121.300 -0.212 0.000 3.211 29 W HA 0.404 5.064 4.660 0.000 0.000 0.292 29 W C 0.626 177.126 176.519 -0.033 0.000 1.268 29 W CA -0.626 56.656 57.345 -0.104 0.000 1.702 29 W CB -1.448 27.973 29.460 -0.066 0.000 1.092 29 W HN -0.168 nan 8.180 nan 0.000 0.643 30 Q N 3.013 122.806 119.800 -0.011 0.000 2.311 30 Q HA 0.317 4.657 4.340 0.000 0.000 0.272 30 Q C -0.163 175.935 176.000 0.164 0.000 1.012 30 Q CA 0.070 55.925 55.803 0.086 0.000 0.891 30 Q CB 1.061 29.734 28.738 -0.108 0.000 1.201 30 Q HN 0.268 nan 8.270 nan 0.000 0.391 31 V N 0.473 120.523 119.914 0.226 0.000 3.102 31 V HA 0.879 4.999 4.120 0.000 0.000 0.312 31 V C -0.874 175.398 176.094 0.297 0.000 1.135 31 V CA -0.596 61.835 62.300 0.219 0.000 1.022 31 V CB 2.095 33.986 31.823 0.114 0.000 1.056 31 V HN 0.734 nan 8.190 nan 0.000 0.436 32 S N 2.261 118.036 115.700 0.126 0.000 2.502 32 S HA 0.732 5.202 4.470 0.000 0.000 0.304 32 S C -0.830 173.680 174.600 -0.150 0.000 1.097 32 S CA -0.751 57.465 58.200 0.026 0.000 1.045 32 S CB 0.909 63.939 63.200 -0.285 0.000 1.019 32 S HN 0.834 nan 8.310 nan 0.000 0.481 33 L N 5.275 126.272 121.223 -0.376 0.000 2.275 33 L HA 0.625 4.965 4.340 0.000 0.000 0.288 33 L C 0.245 176.799 176.870 -0.528 0.000 1.046 33 L CA -0.886 53.640 54.840 -0.523 0.000 0.805 33 L CB 0.865 42.388 42.059 -0.892 0.000 1.193 33 L HN 0.523 nan 8.230 nan 0.000 0.426 34 R N 2.536 123.026 120.500 -0.018 0.000 2.637 34 R HA 0.602 4.942 4.340 0.000 0.000 0.291 34 R C -0.881 175.839 176.300 0.700 0.000 0.963 34 R CA -0.802 55.499 56.100 0.335 0.000 0.901 34 R CB 2.600 33.106 30.300 0.343 0.000 1.160 34 R HN 0.364 nan 8.270 nan 0.000 0.457 35 V N 2.823 123.097 119.914 0.601 0.000 2.513 35 V HA 0.228 4.348 4.120 0.000 0.000 0.299 35 V C -0.018 176.049 176.094 -0.046 0.000 1.035 35 V CA -0.777 61.693 62.300 0.283 0.000 0.889 35 V CB 1.459 33.220 31.823 -0.103 0.000 0.988 35 V HN 0.762 nan 8.190 nan 0.000 0.440 36 H N 6.917 125.715 119.070 -0.454 0.000 3.184 36 H HA 0.083 4.639 4.556 -0.000 0.000 0.274 36 H C -0.289 174.651 175.328 -0.646 0.000 0.962 36 H CA 0.248 55.648 56.048 -1.080 0.000 1.441 36 H CB -0.015 29.258 29.762 -0.815 0.000 1.518 36 H HN 0.818 nan 8.280 nan 0.000 0.539 37 Y N 2.917 123.039 120.300 -0.296 0.000 3.185 37 Y HA -0.234 4.316 4.550 0.000 0.000 0.351 37 Y C -0.506 175.266 175.900 -0.215 0.000 1.269 37 Y CA -0.727 57.238 58.100 -0.224 0.000 1.494 37 Y CB -0.093 38.255 38.460 -0.187 0.000 1.260 37 Y HN 0.518 nan 8.280 nan 0.000 0.650 38 W N 5.026 126.354 121.300 0.048 0.000 2.518 38 W HA 0.205 4.865 4.660 -0.000 0.000 0.439 38 W C 0.349 176.907 176.519 0.065 0.000 1.075 38 W CA -0.313 57.052 57.345 0.034 0.000 1.646 38 W CB 0.017 29.554 29.460 0.127 0.000 1.721 38 W HN 0.483 nan 8.180 nan 0.000 0.386 39 M N 3.099 122.633 119.600 -0.111 0.000 2.211 39 M HA 0.120 4.600 4.480 0.000 0.000 0.356 39 M C 0.333 176.798 176.300 0.275 0.000 1.216 39 M CA -0.563 54.721 55.300 -0.026 0.000 1.134 39 M CB 0.534 32.860 32.600 -0.457 0.000 1.564 39 M HN 0.397 nan 8.290 nan 0.000 0.463 40 H N 4.504 123.716 119.070 0.236 0.000 2.803 40 H HA 0.171 4.727 4.556 0.000 0.000 0.330 40 H C -0.335 175.076 175.328 0.138 0.000 1.057 40 H CA 0.473 56.545 56.048 0.041 0.000 1.458 40 H CB 0.374 30.041 29.762 -0.159 0.000 1.470 40 H HN 0.609 nan 8.280 nan 0.000 0.560 41 F N 0.969 120.627 119.950 -0.487 0.000 2.831 41 F HA 0.444 4.971 4.527 -0.000 0.000 0.334 41 F C -0.501 175.108 175.800 -0.318 0.000 1.071 41 F CA -0.678 57.163 58.000 -0.264 0.000 1.172 41 F CB 0.029 38.958 39.000 -0.118 0.000 1.054 41 F HN 0.467 nan 8.300 nan 0.000 0.572 42 c N 0.365 118.320 118.600 -1.075 0.000 3.306 42 c HA 0.761 5.331 4.570 0.000 0.000 0.335 42 c C 0.589 174.401 174.090 -0.464 0.000 1.382 42 c CA -0.501 55.488 56.329 -0.566 0.000 1.254 42 c CB 1.186 43.434 42.510 -0.437 0.000 1.555 42 c HN 0.696 nan 8.230 nan 0.000 0.463 43 G N -0.293 108.456 108.800 -0.085 0.000 2.753 43 G HA2 0.861 4.821 3.960 0.000 0.000 0.285 43 G HA3 0.861 4.821 3.960 0.000 0.000 0.285 43 G C -0.268 174.635 174.900 0.005 0.000 1.344 43 G CA 0.148 45.302 45.100 0.089 0.000 1.050 43 G HN 1.534 nan 8.290 nan 0.000 0.532 44 G N -1.713 107.132 108.800 0.074 0.000 2.430 44 G HA2 0.638 4.598 3.960 0.000 0.000 0.300 44 G HA3 0.638 4.598 3.960 0.000 0.000 0.300 44 G C -0.995 173.977 174.900 0.121 0.000 1.330 44 G CA 0.432 45.570 45.100 0.064 0.000 0.813 44 G HN 1.638 nan 8.290 nan 0.000 0.487 45 S N -1.278 114.499 115.700 0.129 0.000 2.546 45 S HA 0.650 5.120 4.470 0.000 0.000 0.274 45 S C -1.314 173.392 174.600 0.177 0.000 1.121 45 S CA -0.697 57.612 58.200 0.181 0.000 0.887 45 S CB 1.963 65.244 63.200 0.134 0.000 1.094 45 S HN 1.374 nan 8.310 nan 0.000 0.474 46 L N 3.480 124.836 121.223 0.221 0.000 2.283 46 L HA 0.517 4.857 4.340 0.000 0.000 0.287 46 L C 0.556 177.550 176.870 0.208 0.000 1.073 46 L CA -0.333 54.632 54.840 0.209 0.000 0.822 46 L CB 0.121 42.298 42.059 0.196 0.000 1.186 46 L HN 0.844 nan 8.230 nan 0.000 0.436 47 I N 1.056 121.757 120.570 0.219 0.000 4.057 47 I HA 0.392 4.562 4.170 0.000 0.000 0.334 47 I C -0.010 176.274 176.117 0.279 0.000 1.308 47 I CA -0.286 61.133 61.300 0.198 0.000 1.125 47 I CB -0.084 38.012 38.000 0.160 0.000 1.034 47 I HN 0.691 nan 8.210 nan 0.000 0.401 48 H N -0.201 119.000 119.070 0.218 0.000 3.068 48 H HA 0.338 4.894 4.556 0.000 0.000 0.342 48 H C -2.635 172.833 175.328 0.232 0.000 1.284 48 H CA -1.022 55.168 56.048 0.237 0.000 1.181 48 H CB 1.915 31.864 29.762 0.313 0.000 1.898 48 H HN -0.357 nan 8.280 nan 0.000 0.540 49 P HA -0.176 nan 4.420 nan 0.000 0.218 49 P C 0.539 177.931 177.300 0.154 0.000 1.146 49 P CA 1.566 64.649 63.100 -0.028 0.000 0.820 49 P CB 0.260 31.863 31.700 -0.161 0.000 0.778 50 Q N -3.126 116.946 119.800 0.452 0.000 2.159 50 Q HA 0.128 4.468 4.340 0.000 0.000 0.217 50 Q C -0.946 174.949 176.000 -0.174 0.000 0.818 50 Q CA -0.236 55.639 55.803 0.120 0.000 1.008 50 Q CB 0.402 29.159 28.738 0.032 0.000 1.148 50 Q HN 0.115 nan 8.270 nan 0.000 0.491 51 W N -0.184 121.241 121.300 0.208 0.000 2.883 51 W HA 0.561 5.221 4.660 0.000 0.000 0.335 51 W C -1.037 175.545 176.519 0.105 0.000 1.083 51 W CA -0.699 56.712 57.345 0.110 0.000 1.233 51 W CB 1.508 31.007 29.460 0.064 0.000 1.412 51 W HN -0.327 nan 8.180 nan 0.000 0.490 52 V N 4.559 124.643 119.914 0.283 0.000 2.459 52 V HA 0.433 4.553 4.120 0.000 0.000 0.295 52 V C -0.716 175.499 176.094 0.201 0.000 1.029 52 V CA -1.039 61.379 62.300 0.196 0.000 0.874 52 V CB 1.495 33.382 31.823 0.106 0.000 0.985 52 V HN 0.387 nan 8.190 nan 0.000 0.438 53 L N 4.900 126.223 121.223 0.167 0.000 2.307 53 L HA 0.845 5.186 4.340 0.000 0.000 0.282 53 L C 0.015 176.941 176.870 0.093 0.000 1.051 53 L CA 1.065 55.992 54.840 0.146 0.000 0.804 53 L CB 1.727 43.866 42.059 0.132 0.000 1.197 53 L HN 0.863 nan 8.230 nan 0.000 0.431 54 T N 2.929 117.523 114.554 0.066 0.000 2.645 54 T HA 0.806 5.156 4.350 0.000 0.000 0.300 54 T C -1.398 173.265 174.700 -0.062 0.000 1.210 54 T CA -0.061 62.037 62.100 -0.003 0.000 1.034 54 T CB 1.005 69.855 68.868 -0.030 0.000 1.537 54 T HN 0.879 nan 8.240 nan 0.000 0.492 55 A N 0.574 123.299 122.820 -0.158 0.000 2.310 55 A HA 0.748 5.068 4.320 0.000 0.000 0.299 55 A C 1.484 178.831 177.584 -0.394 0.000 1.147 55 A CA 0.239 52.111 52.037 -0.275 0.000 0.818 55 A CB 0.405 19.186 19.000 -0.364 0.000 1.096 55 A HN 1.236 nan 8.150 nan 0.000 0.495 56 A N 1.307 123.796 122.820 -0.553 0.000 1.908 56 A HA -0.190 4.130 4.320 0.000 0.000 0.218 56 A C 1.815 178.963 177.584 -0.726 0.000 1.181 56 A CA 1.886 53.448 52.037 -0.792 0.000 0.627 56 A CB -1.136 16.958 19.000 -1.510 0.000 0.818 56 A HN 1.126 nan 8.150 nan 0.000 0.445 57 H N -1.739 116.935 119.070 -0.661 0.000 2.543 57 H HA -0.084 4.472 4.556 0.000 0.000 0.286 57 H C 1.750 177.075 175.328 -0.005 0.000 1.037 57 H CA 1.325 57.311 56.048 -0.102 0.000 1.250 57 H CB -0.627 29.189 29.762 0.089 0.000 1.373 57 H HN 0.439 nan 8.280 nan 0.000 0.580 58 c N 1.298 119.694 118.600 -0.340 0.000 2.467 58 c HA 0.145 4.715 4.570 0.000 0.000 0.279 58 c C 1.453 175.600 174.090 0.096 0.000 1.347 58 c CA 0.320 56.613 56.329 -0.059 0.000 1.748 58 c CB -0.339 42.121 42.510 -0.083 0.000 1.977 58 c HN 0.545 nan 8.230 nan 0.000 0.501 59 V N -1.791 118.132 119.914 0.014 0.000 3.074 59 V HA 0.523 4.643 4.120 0.000 0.000 0.314 59 V C -0.647 175.470 176.094 0.039 0.000 1.117 59 V CA -0.949 61.375 62.300 0.041 0.000 1.014 59 V CB 0.913 32.772 31.823 0.060 0.000 1.057 59 V HN 0.108 nan 8.190 nan 0.000 0.438 60 D N 1.506 121.910 120.400 0.006 0.000 3.450 60 D HA -0.133 4.507 4.640 0.000 0.000 0.202 60 D C 1.086 177.401 176.300 0.027 0.000 1.070 60 D CA 0.430 54.438 54.000 0.012 0.000 0.743 60 D CB 0.560 41.364 40.800 0.006 0.000 1.157 60 D HN 0.541 nan 8.370 nan 0.000 0.557 61 L N 4.006 125.243 121.223 0.023 0.000 2.127 61 L HA -0.166 4.174 4.340 0.000 0.000 0.211 61 L C 2.341 179.238 176.870 0.044 0.000 1.089 61 L CA 1.914 56.770 54.840 0.028 0.000 0.757 61 L CB -1.671 40.393 42.059 0.007 0.000 0.899 61 L HN 0.633 nan 8.230 nan 0.000 0.434 62 A N -0.507 122.335 122.820 0.037 0.000 2.121 62 A HA 0.049 4.369 4.320 0.000 0.000 0.218 62 A C 2.151 179.809 177.584 0.123 0.000 1.154 62 A CA 1.253 53.320 52.037 0.049 0.000 0.679 62 A CB -0.333 18.671 19.000 0.007 0.000 0.795 62 A HN 0.360 nan 8.150 nan 0.000 0.458 63 A N -1.433 121.462 122.820 0.125 0.000 2.345 63 A HA 0.537 4.857 4.320 0.000 0.000 0.225 63 A C 0.287 178.096 177.584 0.375 0.000 1.243 63 A CA -0.043 52.109 52.037 0.191 0.000 0.875 63 A CB -0.269 18.773 19.000 0.069 0.000 0.929 63 A HN 0.565 nan 8.150 nan 0.000 0.502 64 L N -0.003 121.416 121.223 0.327 0.000 2.365 64 L HA 0.738 5.078 4.340 0.000 0.000 0.273 64 L C -0.864 176.078 176.870 0.121 0.000 1.000 64 L CA -0.445 54.579 54.840 0.307 0.000 0.819 64 L CB 1.516 43.692 42.059 0.196 0.000 1.284 64 L HN 0.110 nan 8.230 nan 0.000 0.418 65 R N 3.249 123.774 120.500 0.042 0.000 2.771 65 R HA 0.735 5.075 4.340 0.000 0.000 0.274 65 R C -1.657 174.574 176.300 -0.115 0.000 0.987 65 R CA -0.829 55.144 56.100 -0.212 0.000 0.908 65 R CB 2.229 32.133 30.300 -0.660 0.000 1.213 65 R HN 0.471 nan 8.270 nan 0.000 0.468 66 V N 1.908 121.739 119.914 -0.138 0.000 2.555 66 V HA 0.326 4.446 4.120 0.000 0.000 0.302 66 V C -0.491 175.538 176.094 -0.108 0.000 1.038 66 V CA -0.727 61.513 62.300 -0.099 0.000 0.887 66 V CB 1.892 33.675 31.823 -0.066 0.000 0.991 66 V HN 0.593 nan 8.190 nan 0.000 0.434 67 Q N 3.971 123.716 119.800 -0.093 0.000 2.327 67 Q HA 0.587 4.927 4.340 0.000 0.000 0.270 67 Q C -1.013 174.968 176.000 -0.032 0.000 1.022 67 Q CA -0.279 55.471 55.803 -0.088 0.000 0.773 67 Q CB 1.451 30.102 28.738 -0.145 0.000 1.251 67 Q HN 0.683 nan 8.270 nan 0.000 0.457 68 L N 1.930 123.150 121.223 -0.005 0.000 2.456 68 L HA 0.344 4.684 4.340 0.000 0.000 0.246 68 L C 0.889 177.798 176.870 0.065 0.000 1.238 68 L CA -0.681 54.180 54.840 0.034 0.000 0.826 68 L CB 0.193 42.268 42.059 0.028 0.000 1.150 68 L HN 0.653 nan 8.230 nan 0.000 0.514 69 R N 1.320 121.855 120.500 0.058 0.000 2.486 69 R HA -0.062 4.278 4.340 0.000 0.000 0.304 69 R C -0.589 175.787 176.300 0.126 0.000 0.913 69 R CA 0.749 56.894 56.100 0.076 0.000 1.124 69 R CB 0.085 30.302 30.300 -0.139 0.000 0.891 69 R HN 0.547 nan 8.270 nan 0.000 0.410 70 E N 2.281 122.631 120.200 0.250 0.000 2.293 70 E HA 0.009 4.359 4.350 0.000 0.000 0.270 70 E C -0.276 176.495 176.600 0.285 0.000 0.879 70 E CA -0.607 55.925 56.400 0.220 0.000 0.756 70 E CB 2.016 31.773 29.700 0.096 0.000 1.208 70 E HN 0.482 nan 8.360 nan 0.000 0.428 71 Q N 1.102 120.994 119.800 0.153 0.000 2.096 71 Q HA -0.006 4.334 4.340 0.000 0.000 0.197 71 Q C -0.438 175.464 176.000 -0.163 0.000 0.964 71 Q CA 1.721 57.503 55.803 -0.035 0.000 0.838 71 Q CB 0.225 28.898 28.738 -0.108 0.000 0.906 71 Q HN 0.464 nan 8.270 nan 0.000 0.444 72 H N -0.986 118.218 119.070 0.223 0.000 2.609 72 H HA 0.407 4.963 4.556 0.000 0.000 0.344 72 H C -0.976 174.479 175.328 0.212 0.000 1.040 72 H CA -0.739 55.451 56.048 0.236 0.000 1.216 72 H CB 1.279 31.056 29.762 0.025 0.000 1.529 72 H HN 0.050 nan 8.280 nan 0.000 0.519 73 L N 3.606 124.905 121.223 0.127 0.000 2.485 73 L HA -0.111 4.229 4.340 0.000 0.000 0.275 73 L C 0.282 177.082 176.870 -0.117 0.000 1.207 73 L CA 0.385 54.935 54.840 -0.484 0.000 0.855 73 L CB 0.020 41.331 42.059 -1.246 0.000 1.114 73 L HN 0.912 nan 8.230 nan 0.000 0.485 74 Y N -0.140 120.166 120.300 0.011 0.000 4.155 74 Y HA -0.358 4.192 4.550 -0.000 0.000 0.345 74 Y C 0.433 176.264 175.900 -0.115 0.000 1.140 74 Y CA 0.632 58.696 58.100 -0.059 0.000 2.047 74 Y CB -2.321 36.038 38.460 -0.167 0.000 0.946 74 Y HN 0.406 nan 8.280 nan 0.000 0.456 80 D N 1.671 122.109 120.400 0.063 0.000 2.449 80 D HA 0.032 4.672 4.640 0.000 0.000 0.236 80 D C 0.291 176.593 176.300 0.004 0.000 1.149 80 D CA 0.841 54.854 54.000 0.022 0.000 0.878 80 D CB 0.650 41.474 40.800 0.041 0.000 1.198 80 D HN 0.078 nan 8.370 nan 0.000 0.446 81 Q N 1.628 121.411 119.800 -0.028 0.000 3.761 81 Q HA 0.219 4.559 4.340 0.000 0.000 0.206 81 Q C -1.070 174.879 176.000 -0.085 0.000 0.900 81 Q CA -0.337 55.441 55.803 -0.041 0.000 0.737 81 Q CB 0.260 28.989 28.738 -0.016 0.000 1.454 81 Q HN 0.385 nan 8.270 nan 0.000 0.448 82 L N 3.205 124.342 121.223 -0.144 0.000 2.455 82 L HA 0.272 4.612 4.340 0.000 0.000 0.272 82 L C -0.259 176.486 176.870 -0.208 0.000 1.174 82 L CA 0.203 54.903 54.840 -0.233 0.000 0.869 82 L CB 0.201 41.997 42.059 -0.439 0.000 1.130 82 L HN 0.406 nan 8.230 nan 0.000 0.474 83 L N 5.516 126.627 121.223 -0.187 0.000 2.329 83 L HA 0.541 4.881 4.340 0.000 0.000 0.279 83 L C -2.124 174.647 176.870 -0.165 0.000 1.014 83 L CA -1.992 52.760 54.840 -0.146 0.000 0.814 83 L CB 1.852 43.852 42.059 -0.099 0.000 1.257 83 L HN 0.401 nan 8.230 nan 0.000 0.424 84 P HA 0.169 nan 4.420 nan 0.000 0.277 84 P C -0.887 176.350 177.300 -0.106 0.000 1.240 84 P CA -0.323 62.701 63.100 -0.127 0.000 0.798 84 P CB 1.863 33.502 31.700 -0.102 0.000 0.979 85 V N 2.157 122.019 119.914 -0.087 0.000 2.435 85 V HA 0.144 4.264 4.120 0.000 0.000 0.290 85 V C 1.641 177.681 176.094 -0.090 0.000 1.030 85 V CA 0.124 62.369 62.300 -0.091 0.000 0.881 85 V CB 1.217 33.006 31.823 -0.055 0.000 0.983 85 V HN 0.743 nan 8.190 nan 0.000 0.445 86 S N 3.930 119.553 115.700 -0.128 0.000 2.486 86 S HA 0.248 4.718 4.470 0.000 0.000 0.220 86 S C 0.674 175.215 174.600 -0.097 0.000 1.011 86 S CA -0.100 58.033 58.200 -0.112 0.000 0.921 86 S CB 0.276 63.394 63.200 -0.137 0.000 0.785 86 S HN 0.707 nan 8.310 nan 0.000 0.517 87 R N -0.173 120.257 120.500 -0.117 0.000 2.579 87 R HA 0.513 4.853 4.340 0.000 0.000 0.260 87 R C -2.260 174.010 176.300 -0.050 0.000 1.103 87 R CA -0.594 55.461 56.100 -0.075 0.000 0.942 87 R CB 1.121 31.376 30.300 -0.075 0.000 1.251 87 R HN 0.279 nan 8.270 nan 0.000 0.450 88 I N 5.869 126.435 120.570 -0.007 0.000 2.362 88 I HA 0.387 4.557 4.170 0.000 0.000 0.289 88 I C -0.249 175.889 176.117 0.036 0.000 0.994 88 I CA -0.744 60.571 61.300 0.026 0.000 1.158 88 I CB 1.702 39.724 38.000 0.037 0.000 1.315 88 I HN 0.431 nan 8.210 nan 0.000 0.451 89 I N 7.190 127.795 120.570 0.058 0.000 2.382 89 I HA 0.351 4.521 4.170 0.000 0.000 0.285 89 I C -0.445 175.801 176.117 0.216 0.000 1.007 89 I CA -0.748 60.583 61.300 0.053 0.000 1.142 89 I CB 1.652 39.537 38.000 -0.193 0.000 1.289 89 I HN 0.178 nan 8.210 nan 0.000 0.453 90 V N 5.084 125.111 119.914 0.187 0.000 2.472 90 V HA 0.213 4.333 4.120 0.000 0.000 0.290 90 V C 0.443 176.627 176.094 0.150 0.000 1.037 90 V CA -0.690 61.695 62.300 0.142 0.000 0.908 90 V CB 1.471 33.355 31.823 0.101 0.000 0.985 90 V HN 0.601 nan 8.190 nan 0.000 0.454 91 H N 8.227 127.153 119.070 -0.239 0.000 3.070 91 H HA 0.050 4.606 4.556 0.000 0.000 0.313 91 H C -1.441 173.820 175.328 -0.112 0.000 0.997 91 H CA -1.170 54.566 56.048 -0.521 0.000 1.438 91 H CB 1.664 30.801 29.762 -1.042 0.000 1.455 91 H HN 0.412 nan 8.280 nan 0.000 0.575 92 P HA -0.125 nan 4.420 nan 0.000 0.225 92 P C 0.568 177.998 177.300 0.215 0.000 1.148 92 P CA 1.105 64.288 63.100 0.139 0.000 0.779 92 P CB 0.305 32.056 31.700 0.086 0.000 0.780 93 Q N -1.602 118.428 119.800 0.382 0.000 2.403 93 Q HA 0.084 4.424 4.340 0.000 0.000 0.203 93 Q C 0.346 176.428 176.000 0.138 0.000 0.932 93 Q CA -0.269 55.660 55.803 0.211 0.000 0.945 93 Q CB -0.162 28.677 28.738 0.169 0.000 1.045 93 Q HN 0.238 nan 8.270 nan 0.000 0.511 94 F N -0.109 119.852 119.950 0.017 0.000 2.427 94 F HA 0.107 4.634 4.527 0.000 0.000 0.352 94 F C 0.225 176.072 175.800 0.078 0.000 1.100 94 F CA -0.235 57.752 58.000 -0.021 0.000 1.191 94 F CB 0.574 39.526 39.000 -0.080 0.000 1.128 94 F HN -0.083 nan 8.300 nan 0.000 0.533 95 Y N 2.736 122.356 120.300 -1.135 0.000 2.844 95 Y HA 0.219 4.769 4.550 0.000 0.000 0.256 95 Y C 0.065 175.179 175.900 -1.310 0.000 1.134 95 Y CA 0.909 58.413 58.100 -0.994 0.000 1.209 95 Y CB 0.234 38.424 38.460 -0.449 0.000 1.418 95 Y HN 0.607 nan 8.280 nan 0.000 0.459 96 T N -2.028 111.886 114.554 -1.066 0.000 2.883 96 T HA 0.644 4.994 4.350 0.000 0.000 0.301 96 T C 0.775 175.322 174.700 -0.255 0.000 1.158 96 T CA -0.312 61.391 62.100 -0.662 0.000 1.007 96 T CB 1.514 70.133 68.868 -0.414 0.000 1.186 96 T HN 0.200 nan 8.240 nan 0.000 0.499 97 A N 0.666 123.414 122.820 -0.119 0.000 1.933 97 A HA -0.039 4.281 4.320 0.000 0.000 0.218 97 A C 2.112 179.293 177.584 -0.672 0.000 1.175 97 A CA 1.578 53.493 52.037 -0.203 0.000 0.628 97 A CB -1.035 17.786 19.000 -0.300 0.000 0.814 97 A HN 0.803 nan 8.150 nan 0.000 0.444 98 Q N -0.241 119.003 119.800 -0.928 0.000 2.226 98 Q HA 0.032 4.372 4.340 0.000 0.000 0.204 98 Q C 1.732 177.482 176.000 -0.417 0.000 0.975 98 Q CA 1.217 56.411 55.803 -1.014 0.000 0.866 98 Q CB -0.384 27.844 28.738 -0.850 0.000 0.915 98 Q HN 0.778 nan 8.270 nan 0.000 0.440 99 I N -1.311 119.091 120.570 -0.280 0.000 2.480 99 I HA 0.102 4.272 4.170 0.000 0.000 0.251 99 I C 1.055 177.126 176.117 -0.076 0.000 1.124 99 I CA 0.716 61.930 61.300 -0.143 0.000 1.444 99 I CB 0.071 37.999 38.000 -0.120 0.000 1.098 99 I HN 0.291 nan 8.210 nan 0.000 0.428 100 G N -0.435 108.338 108.800 -0.045 0.000 2.343 100 G HA2 0.233 4.193 3.960 0.000 0.000 0.562 100 G HA3 0.233 4.193 3.960 0.000 0.000 0.562 100 G C 0.169 175.100 174.900 0.052 0.000 1.269 100 G CA -0.407 44.703 45.100 0.018 0.000 1.011 100 G HN 0.776 nan 8.290 nan 0.000 0.498 101 A N -1.178 121.614 122.820 -0.047 0.000 2.832 101 A HA -0.094 4.226 4.320 0.000 0.000 0.280 101 A C 0.657 178.039 177.584 -0.336 0.000 1.464 101 A CA 2.059 53.855 52.037 -0.401 0.000 0.804 101 A CB -1.641 17.090 19.000 -0.448 0.000 1.020 101 A HN 2.228 nan 8.150 nan 0.000 0.563 102 D N 0.108 120.407 120.400 -0.168 0.000 2.545 102 D HA 0.494 5.134 4.640 0.000 0.000 0.227 102 D C -0.143 175.948 176.300 -0.348 0.000 1.150 102 D CA 0.664 54.493 54.000 -0.285 0.000 1.046 102 D CB -0.423 40.376 40.800 -0.003 0.000 1.098 102 D HN 0.725 nan 8.370 nan 0.000 0.502 103 I N 0.717 120.999 120.570 -0.479 0.000 2.841 103 I HA 0.679 4.850 4.170 0.000 0.000 0.298 103 I C -1.854 174.109 176.117 -0.258 0.000 1.304 103 I CA -0.563 60.543 61.300 -0.324 0.000 1.019 103 I CB 1.756 39.544 38.000 -0.354 0.000 1.282 103 I HN 0.240 nan 8.210 nan 0.000 0.432 104 A N 6.668 129.481 122.820 -0.012 0.000 2.610 104 A HA 0.832 5.152 4.320 0.000 0.000 0.291 104 A C -2.210 175.534 177.584 0.267 0.000 1.086 104 A CA -0.584 51.552 52.037 0.165 0.000 0.677 104 A CB 1.735 20.741 19.000 0.010 0.000 1.278 104 A HN 0.619 nan 8.150 nan 0.000 0.414 105 L N 0.571 121.973 121.223 0.298 0.000 2.362 105 L HA 0.629 4.969 4.340 0.000 0.000 0.271 105 L C -1.134 175.868 176.870 0.221 0.000 1.002 105 L CA -0.533 54.466 54.840 0.265 0.000 0.818 105 L CB 1.910 44.102 42.059 0.222 0.000 1.298 105 L HN 0.597 nan 8.230 nan 0.000 0.420 106 L N 2.597 123.943 121.223 0.206 0.000 2.343 106 L HA 0.441 4.781 4.340 0.000 0.000 0.278 106 L C -0.258 176.547 176.870 -0.108 0.000 0.996 106 L CA -0.371 54.501 54.840 0.054 0.000 0.831 106 L CB 1.957 44.034 42.059 0.029 0.000 1.232 106 L HN 0.611 nan 8.230 nan 0.000 0.413 107 E N 4.427 124.394 120.200 -0.388 0.000 2.130 107 E HA 0.385 4.735 4.350 0.000 0.000 0.284 107 E C -0.774 175.520 176.600 -0.511 0.000 1.018 107 E CA -0.613 55.218 56.400 -0.948 0.000 0.817 107 E CB 0.970 29.932 29.700 -1.230 0.000 1.078 107 E HN 0.494 nan 8.360 nan 0.000 0.396 108 L N 3.796 124.752 121.223 -0.444 0.000 2.464 108 L HA 0.073 4.413 4.340 0.000 0.000 0.264 108 L C 1.506 178.243 176.870 -0.221 0.000 1.199 108 L CA -0.196 54.497 54.840 -0.245 0.000 0.818 108 L CB 0.515 42.478 42.059 -0.160 0.000 1.102 108 L HN 0.682 nan 8.230 nan 0.000 0.473 109 E N 0.644 120.755 120.200 -0.147 0.000 2.204 109 E HA -0.095 4.255 4.350 0.000 0.000 0.194 109 E C -0.182 176.363 176.600 -0.092 0.000 0.989 109 E CA 1.282 57.614 56.400 -0.113 0.000 0.824 109 E CB 0.385 30.033 29.700 -0.086 0.000 0.756 109 E HN 0.430 nan 8.360 nan 0.000 0.477 110 E N -0.064 120.085 120.200 -0.083 0.000 2.383 110 E HA 0.285 4.635 4.350 0.000 0.000 0.275 110 E C -2.597 173.980 176.600 -0.039 0.000 0.918 110 E CA -2.262 54.107 56.400 -0.051 0.000 0.764 110 E CB 1.789 31.467 29.700 -0.036 0.000 1.252 110 E HN 0.002 nan 8.360 nan 0.000 0.449 111 P HA 0.059 nan 4.420 nan 0.000 0.276 111 P C 0.271 177.579 177.300 0.013 0.000 1.235 111 P CA -0.365 62.748 63.100 0.022 0.000 0.772 111 P CB 0.792 32.522 31.700 0.049 0.000 0.871 112 V N 1.207 121.133 119.914 0.020 0.000 2.811 112 V HA 0.232 4.352 4.120 0.000 0.000 0.302 112 V C 0.478 176.588 176.094 0.025 0.000 1.063 112 V CA -0.549 61.764 62.300 0.021 0.000 1.088 112 V CB 0.273 32.116 31.823 0.033 0.000 0.982 112 V HN 0.488 nan 8.190 nan 0.000 0.485 113 K N 4.236 124.651 120.400 0.026 0.000 2.219 113 K HA 0.375 4.695 4.320 0.000 0.000 0.280 113 K C -0.297 176.329 176.600 0.043 0.000 1.104 113 K CA -0.442 55.861 56.287 0.028 0.000 0.925 113 K CB 0.880 33.393 32.500 0.023 0.000 1.261 113 K HN 0.870 nan 8.250 nan 0.000 0.445 114 V N 4.093 124.036 119.914 0.049 0.000 2.720 114 V HA 0.021 4.141 4.120 0.000 0.000 0.307 114 V C -0.290 175.848 176.094 0.073 0.000 1.071 114 V CA 0.931 63.277 62.300 0.077 0.000 1.199 114 V CB 0.704 32.572 31.823 0.075 0.000 0.900 114 V HN 0.944 nan 8.190 nan 0.000 0.494 115 S N 3.111 118.876 115.700 0.110 0.000 2.651 115 S HA 0.444 4.914 4.470 0.000 0.000 0.279 115 S C 0.872 175.563 174.600 0.150 0.000 1.148 115 S CA -0.027 58.232 58.200 0.099 0.000 0.837 115 S CB 1.469 64.732 63.200 0.105 0.000 1.138 115 S HN 1.615 nan 8.310 nan 0.000 0.478 116 S N 0.013 115.778 115.700 0.108 0.000 2.442 116 S HA -0.184 4.286 4.470 0.000 0.000 0.236 116 S C 1.457 176.188 174.600 0.218 0.000 1.007 116 S CA 1.726 59.999 58.200 0.121 0.000 0.965 116 S CB -0.879 62.354 63.200 0.055 0.000 0.773 116 S HN 0.934 nan 8.310 nan 0.000 0.504 117 H N 0.428 119.542 119.070 0.074 0.000 2.497 117 H HA 0.466 5.022 4.556 0.000 0.000 0.282 117 H C 0.270 175.585 175.328 -0.022 0.000 1.003 117 H CA 1.070 57.120 56.048 0.003 0.000 1.307 117 H CB 0.453 30.206 29.762 -0.014 0.000 1.437 117 H HN 0.298 nan 8.280 nan 0.000 0.544 118 V N 3.744 123.669 119.914 0.019 0.000 2.462 118 V HA 0.371 4.491 4.120 0.000 0.000 0.288 118 V C -1.529 174.625 176.094 0.100 0.000 1.020 118 V CA -0.415 61.850 62.300 -0.058 0.000 0.857 118 V CB 0.852 32.676 31.823 0.002 0.000 1.013 118 V HN 0.650 nan 8.190 nan 0.000 0.431 119 H N 2.365 121.454 119.070 0.031 0.000 2.933 119 H HA 0.552 5.108 4.556 -0.000 0.000 0.310 119 H C -0.442 175.022 175.328 0.227 0.000 1.351 119 H CA -0.079 56.034 56.048 0.109 0.000 1.137 119 H CB 1.522 31.345 29.762 0.101 0.000 1.853 119 H HN 0.587 nan 8.280 nan 0.000 0.539 120 T N -0.894 113.880 114.554 0.367 0.000 2.860 120 T HA 0.358 4.708 4.350 0.000 0.000 0.299 120 T C 0.311 175.228 174.700 0.362 0.000 1.045 120 T CA -0.554 61.732 62.100 0.310 0.000 1.071 120 T CB 1.172 70.169 68.868 0.215 0.000 0.985 120 T HN 0.431 nan 8.240 nan 0.000 0.537 121 V N 1.440 121.426 119.914 0.120 0.000 2.713 121 V HA 0.537 4.657 4.120 0.000 0.000 0.307 121 V C 0.201 176.221 176.094 -0.123 0.000 1.052 121 V CA -0.552 61.556 62.300 -0.319 0.000 0.967 121 V CB 1.929 33.104 31.823 -1.080 0.000 1.019 121 V HN 1.207 nan 8.190 nan 0.000 0.459 122 T N 7.123 121.612 114.554 -0.109 0.000 2.845 122 T HA 0.488 4.838 4.350 0.000 0.000 0.288 122 T C -0.168 174.538 174.700 0.010 0.000 0.980 122 T CA -0.137 61.971 62.100 0.013 0.000 1.071 122 T CB 0.742 69.649 68.868 0.065 0.000 0.941 122 T HN 0.508 nan 8.240 nan 0.000 0.487 123 L N 5.456 126.716 121.223 0.063 0.000 2.375 123 L HA 0.406 4.746 4.340 0.000 0.000 0.271 123 L C -1.615 175.324 176.870 0.115 0.000 1.107 123 L CA -2.114 52.775 54.840 0.081 0.000 0.806 123 L CB 0.651 42.761 42.059 0.085 0.000 1.146 123 L HN 0.401 nan 8.230 nan 0.000 0.447 124 P HA 0.217 nan 4.420 nan 0.000 0.274 124 P C -2.670 174.686 177.300 0.094 0.000 1.237 124 P CA -1.426 61.761 63.100 0.145 0.000 0.793 124 P CB 0.144 31.999 31.700 0.258 0.000 0.977 125 P HA 0.059 nan 4.420 nan 0.000 0.274 125 P C 0.698 178.011 177.300 0.021 0.000 1.237 125 P CA -0.149 62.974 63.100 0.038 0.000 0.793 125 P CB 0.539 32.242 31.700 0.006 0.000 0.977 126 A N 2.604 125.442 122.820 0.030 0.000 1.958 126 A HA -0.217 4.103 4.320 0.000 0.000 0.221 126 A C 2.154 179.727 177.584 -0.018 0.000 1.178 126 A CA 2.567 54.611 52.037 0.012 0.000 0.642 126 A CB -1.687 17.320 19.000 0.013 0.000 0.816 126 A HN 0.690 nan 8.150 nan 0.000 0.453 127 S N -0.707 114.974 115.700 -0.032 0.000 2.562 127 S HA 0.072 4.542 4.470 0.000 0.000 0.221 127 S C 0.594 175.139 174.600 -0.093 0.000 0.975 127 S CA 0.492 58.660 58.200 -0.052 0.000 0.918 127 S CB -0.233 62.939 63.200 -0.047 0.000 0.772 127 S HN 0.485 nan 8.310 nan 0.000 0.531 128 E N 2.547 122.672 120.200 -0.125 0.000 2.417 128 E HA 0.244 4.594 4.350 0.000 0.000 0.261 128 E C -0.908 175.491 176.600 -0.335 0.000 1.000 128 E CA 0.482 56.721 56.400 -0.268 0.000 0.919 128 E CB 0.364 29.869 29.700 -0.324 0.000 0.955 128 E HN 0.356 nan 8.360 nan 0.000 0.455 129 T N 4.650 118.966 114.554 -0.397 0.000 2.949 129 T HA 0.355 4.706 4.350 0.000 0.000 0.300 129 T C -0.699 173.800 174.700 -0.336 0.000 0.988 129 T CA -0.591 61.343 62.100 -0.276 0.000 0.993 129 T CB -0.003 68.802 68.868 -0.104 0.000 0.984 129 T HN 0.234 nan 8.240 nan 0.000 0.442 130 F N 5.006 124.957 119.950 0.003 0.000 2.466 130 F HA 0.326 4.853 4.527 0.000 0.000 0.363 130 F C -1.283 174.514 175.800 -0.006 0.000 1.109 130 F CA -2.110 55.887 58.000 -0.004 0.000 1.161 130 F CB 0.189 39.183 39.000 -0.010 0.000 1.117 130 F HN 0.304 nan 8.300 nan 0.000 0.539 131 P HA 0.138 nan 4.420 nan 0.000 0.271 131 P C -2.720 174.621 177.300 0.069 0.000 1.218 131 P CA -1.452 61.688 63.100 0.066 0.000 0.780 131 P CB 0.318 32.038 31.700 0.033 0.000 0.901 132 P HA 0.073 nan 4.420 nan 0.000 0.264 132 P C 1.077 178.391 177.300 0.024 0.000 1.193 132 P CA 1.359 64.480 63.100 0.035 0.000 0.763 132 P CB -0.104 31.615 31.700 0.032 0.000 0.810 133 G N 2.635 111.442 108.800 0.013 0.000 2.234 133 G HA2 -0.297 3.663 3.960 0.000 0.000 0.235 133 G HA3 -0.297 3.663 3.960 0.000 0.000 0.235 133 G C 0.297 175.200 174.900 0.005 0.000 0.997 133 G CA -0.032 45.071 45.100 0.004 0.000 0.623 133 G HN 0.595 nan 8.290 nan 0.000 0.514 134 M N 3.629 123.244 119.600 0.024 0.000 2.252 134 M HA 0.315 4.796 4.480 0.000 0.000 0.348 134 M C -1.792 174.516 176.300 0.013 0.000 1.334 134 M CA -1.018 54.305 55.300 0.039 0.000 1.071 134 M CB 0.548 33.201 32.600 0.088 0.000 1.763 134 M HN 0.108 nan 8.290 nan 0.000 0.452 135 P HA 0.180 nan 4.420 nan 0.000 0.276 135 P C -1.197 176.126 177.300 0.039 0.000 1.264 135 P CA -0.300 62.790 63.100 -0.017 0.000 0.769 135 P CB 0.292 32.004 31.700 0.020 0.000 0.840 136 c N 3.618 122.183 118.600 -0.059 0.000 2.973 136 c HA 0.661 5.231 4.570 0.000 0.000 0.329 136 c C -0.680 173.348 174.090 -0.103 0.000 1.327 136 c CA -0.321 56.052 56.329 0.074 0.000 1.632 136 c CB 1.281 43.757 42.510 -0.058 0.000 2.098 136 c HN 0.570 nan 8.230 nan 0.000 0.469 137 W N -0.090 121.236 121.300 0.044 0.000 2.915 137 W HA 0.690 5.350 4.660 0.000 0.000 0.337 137 W C -0.553 175.806 176.519 -0.267 0.000 1.102 137 W CA -0.552 56.726 57.345 -0.112 0.000 1.224 137 W CB 1.294 30.641 29.460 -0.187 0.000 1.416 137 W HN 0.442 nan 8.180 nan 0.000 0.503 138 V N 3.382 123.255 119.914 -0.067 0.000 2.680 138 V HA 0.871 4.991 4.120 0.000 0.000 0.309 138 V C -0.510 175.454 176.094 -0.218 0.000 1.052 138 V CA -0.439 61.803 62.300 -0.097 0.000 0.908 138 V CB 1.826 33.681 31.823 0.054 0.000 1.001 138 V HN 0.617 nan 8.190 nan 0.000 0.431 139 T N 2.330 116.708 114.554 -0.293 0.000 2.896 139 T HA 0.996 5.346 4.350 0.000 0.000 0.297 139 T C -0.199 174.311 174.700 -0.317 0.000 1.108 139 T CA -0.225 61.628 62.100 -0.410 0.000 1.004 139 T CB 1.737 70.151 68.868 -0.758 0.000 1.159 139 T HN 1.841 nan 8.240 nan 0.000 0.499 140 G N -0.505 108.042 108.800 -0.421 0.000 2.320 140 G HA2 0.345 4.305 3.960 0.000 0.000 0.297 140 G HA3 0.345 4.305 3.960 0.000 0.000 0.297 140 G C -1.396 173.256 174.900 -0.414 0.000 1.344 140 G CA -0.832 44.041 45.100 -0.377 0.000 0.851 140 G HN 0.693 nan 8.290 nan 0.000 0.567 141 W N 1.265 122.498 121.300 -0.111 0.000 3.067 141 W HA 0.427 5.087 4.660 0.000 0.000 0.417 141 W C 0.995 177.459 176.519 -0.090 0.000 1.029 141 W CA -0.134 57.101 57.345 -0.184 0.000 1.992 141 W CB 0.873 30.034 29.460 -0.500 0.000 1.122 141 W HN 0.816 nan 8.180 nan 0.000 0.681 142 G N 0.745 109.650 108.800 0.175 0.000 2.588 142 G HA2 0.093 4.053 3.960 0.000 0.000 0.278 142 G HA3 0.093 4.053 3.960 0.000 0.000 0.278 142 G C -0.216 174.774 174.900 0.150 0.000 1.307 142 G CA -0.419 44.794 45.100 0.187 0.000 1.016 142 G HN -0.164 nan 8.290 nan 0.000 0.503 143 D N -0.459 120.026 120.400 0.141 0.000 2.506 143 D HA 0.051 4.691 4.640 0.000 0.000 0.234 143 D C 1.608 177.961 176.300 0.088 0.000 1.143 143 D CA 0.050 54.121 54.000 0.120 0.000 0.871 143 D CB 1.534 42.397 40.800 0.105 0.000 1.190 143 D HN 0.216 nan 8.370 nan 0.000 0.459 144 V N -1.317 118.647 119.914 0.084 0.000 3.623 144 V HA 0.164 4.284 4.120 0.000 0.000 0.271 144 V C 0.347 176.469 176.094 0.046 0.000 1.248 144 V CA 0.272 62.608 62.300 0.061 0.000 1.156 144 V CB -0.565 31.296 31.823 0.062 0.000 0.870 144 V HN 0.500 nan 8.190 nan 0.000 0.453 145 D N -1.231 119.199 120.400 0.049 0.000 2.926 145 D HA 0.155 4.795 4.640 0.000 0.000 0.282 145 D C -1.133 175.193 176.300 0.042 0.000 1.201 145 D CA -0.633 53.390 54.000 0.038 0.000 0.735 145 D CB 0.577 41.396 40.800 0.032 0.000 1.257 145 D HN 0.007 nan 8.370 nan 0.000 0.428 146 N N 2.957 121.677 118.700 0.033 0.000 2.374 146 N HA 0.110 4.850 4.740 0.000 0.000 0.269 146 N C -0.510 175.024 175.510 0.041 0.000 1.310 146 N CA 0.972 54.043 53.050 0.035 0.000 0.877 146 N CB -0.038 38.464 38.487 0.024 0.000 1.096 146 N HN 0.425 nan 8.380 nan 0.000 0.484 150 R N 1.256 121.826 120.500 0.117 0.000 2.641 150 R HA 0.298 4.638 4.340 0.000 0.000 0.269 150 R C 0.531 176.938 176.300 0.178 0.000 1.074 150 R CA -0.587 55.609 56.100 0.161 0.000 1.133 150 R CB 0.262 30.674 30.300 0.187 0.000 1.029 150 R HN 0.445 nan 8.270 nan 0.000 0.488 151 L N 3.517 124.881 121.223 0.234 0.000 2.506 151 L HA 0.179 4.519 4.340 0.000 0.000 0.199 151 L C -0.975 176.070 176.870 0.291 0.000 1.178 151 L CA -0.469 54.522 54.840 0.252 0.000 0.868 151 L CB -0.572 41.680 42.059 0.321 0.000 1.451 151 L HN 0.545 nan 8.230 nan 0.000 0.526 152 P HA -0.206 nan 4.420 nan 0.000 0.286 152 P C -0.555 176.770 177.300 0.042 0.000 1.402 152 P CA 0.379 63.286 63.100 -0.321 0.000 0.755 152 P CB -1.172 30.210 31.700 -0.530 0.000 1.377 153 F N -2.730 117.383 119.950 0.273 0.000 2.797 153 F HA -0.153 4.374 4.527 -0.000 0.000 0.273 153 F C -1.580 174.443 175.800 0.371 0.000 1.020 153 F CA -0.704 57.478 58.000 0.302 0.000 0.961 153 F CB -2.652 36.505 39.000 0.261 0.000 1.020 153 F HN 0.228 nan 8.300 nan 0.000 0.840 154 P HA 0.302 nan 4.420 nan 0.000 0.277 154 P C -0.039 177.336 177.300 0.125 0.000 1.240 154 P CA -0.539 62.662 63.100 0.169 0.000 0.798 154 P CB 1.726 33.455 31.700 0.048 0.000 0.979 155 L N 2.755 123.932 121.223 -0.078 0.000 2.416 155 L HA 0.197 4.537 4.340 0.000 0.000 0.272 155 L C 0.171 176.832 176.870 -0.348 0.000 1.161 155 L CA 0.761 55.219 54.840 -0.636 0.000 0.845 155 L CB -0.213 41.456 42.059 -0.651 0.000 1.119 155 L HN 0.237 nan 8.230 nan 0.000 0.464 156 K N 4.531 124.710 120.400 -0.369 0.000 2.221 156 K HA 0.493 4.813 4.320 0.000 0.000 0.243 156 K C -1.084 175.411 176.600 -0.175 0.000 0.968 156 K CA -0.661 55.525 56.287 -0.169 0.000 0.846 156 K CB 2.002 34.447 32.500 -0.092 0.000 1.141 156 K HN 0.799 nan 8.250 nan 0.000 0.434 157 Q N -1.016 118.766 119.800 -0.030 0.000 2.456 157 Q HA 0.756 5.096 4.340 0.000 0.000 0.283 157 Q C -1.406 174.693 176.000 0.165 0.000 1.084 157 Q CA -1.115 54.709 55.803 0.035 0.000 0.801 157 Q CB 2.374 31.251 28.738 0.231 0.000 1.434 157 Q HN 0.238 nan 8.270 nan 0.000 0.419 158 V N 0.727 120.739 119.914 0.163 0.000 2.852 158 V HA 0.393 4.513 4.120 0.000 0.000 0.300 158 V C -1.650 174.244 176.094 -0.334 0.000 1.205 158 V CA -0.675 61.618 62.300 -0.012 0.000 0.940 158 V CB 2.240 34.034 31.823 -0.048 0.000 1.047 158 V HN 0.838 nan 8.190 nan 0.000 0.429 159 K N 5.059 124.970 120.400 -0.814 0.000 2.312 159 K HA 0.668 4.988 4.320 0.000 0.000 0.287 159 K C -0.746 175.525 176.600 -0.547 0.000 1.062 159 K CA -0.286 55.273 56.287 -1.212 0.000 0.934 159 K CB 1.179 32.849 32.500 -1.384 0.000 1.027 159 K HN 0.813 nan 8.250 nan 0.000 0.478 160 V N 2.350 122.009 119.914 -0.426 0.000 2.656 160 V HA 0.653 4.773 4.120 0.000 0.000 0.307 160 V C -2.665 173.311 176.094 -0.197 0.000 1.051 160 V CA -2.506 59.652 62.300 -0.236 0.000 0.893 160 V CB 1.460 33.192 31.823 -0.151 0.000 0.999 160 V HN 0.742 nan 8.190 nan 0.000 0.426 161 P HA 0.416 nan 4.420 nan 0.000 0.290 161 P C -0.363 176.888 177.300 -0.081 0.000 1.276 161 P CA -0.394 62.649 63.100 -0.095 0.000 0.808 161 P CB 1.466 33.126 31.700 -0.067 0.000 0.966 162 I N 3.517 124.046 120.570 -0.068 0.000 2.813 162 I HA 0.131 4.301 4.170 0.000 0.000 0.287 162 I C 0.945 177.048 176.117 -0.022 0.000 1.196 162 I CA 0.320 61.585 61.300 -0.059 0.000 1.421 162 I CB -0.026 37.964 38.000 -0.017 0.000 1.365 162 I HN 0.486 nan 8.210 nan 0.000 0.591 163 M N 5.052 124.645 119.600 -0.013 0.000 2.464 163 M HA 0.316 4.796 4.480 0.000 0.000 0.308 163 M C -0.152 176.163 176.300 0.025 0.000 1.127 163 M CA -0.625 54.679 55.300 0.008 0.000 0.913 163 M CB 1.936 34.541 32.600 0.008 0.000 1.689 163 M HN 0.584 nan 8.290 nan 0.000 0.445 164 E N 3.166 123.390 120.200 0.039 0.000 2.414 164 E HA -0.083 4.267 4.350 0.000 0.000 0.263 164 E C 0.347 176.985 176.600 0.063 0.000 1.000 164 E CA 0.043 56.478 56.400 0.058 0.000 0.914 164 E CB 0.672 30.416 29.700 0.074 0.000 0.948 164 E HN 0.857 nan 8.360 nan 0.000 0.444 165 N N 3.311 122.052 118.700 0.069 0.000 2.060 165 N HA -0.306 4.434 4.740 0.000 0.000 0.195 165 N C 1.655 177.211 175.510 0.076 0.000 1.028 165 N CA 2.028 55.115 53.050 0.061 0.000 0.861 165 N CB -0.239 38.289 38.487 0.068 0.000 1.029 165 N HN 0.666 nan 8.380 nan 0.000 0.428 166 H N 0.538 119.621 119.070 0.022 0.000 2.319 166 H HA 0.002 4.558 4.556 0.000 0.000 0.299 166 H C 2.154 177.500 175.328 0.029 0.000 1.092 166 H CA 1.701 57.763 56.048 0.024 0.000 1.302 166 H CB -0.195 29.580 29.762 0.022 0.000 1.373 166 H HN 0.174 nan 8.280 nan 0.000 0.497 167 I N -0.143 120.434 120.570 0.010 0.000 2.226 167 I HA -0.303 3.867 4.170 0.000 0.000 0.245 167 I C 2.947 179.037 176.117 -0.044 0.000 1.100 167 I CA 1.096 62.373 61.300 -0.037 0.000 1.374 167 I CB -1.549 36.470 38.000 0.032 0.000 1.057 167 I HN 0.501 nan 8.210 nan 0.000 0.413 168 c N 1.133 119.731 118.600 -0.004 0.000 2.432 168 c HA -0.235 4.335 4.570 0.000 0.000 0.277 168 c C 2.701 176.825 174.090 0.056 0.000 1.249 168 c CA 1.696 58.047 56.329 0.037 0.000 1.725 168 c CB -1.020 41.498 42.510 0.014 0.000 2.028 168 c HN 0.572 nan 8.230 nan 0.000 0.477 169 D N 0.226 120.610 120.400 -0.026 0.000 2.123 169 D HA -0.084 4.556 4.640 0.000 0.000 0.196 169 D C 2.219 178.508 176.300 -0.018 0.000 0.992 169 D CA 1.926 55.911 54.000 -0.026 0.000 0.833 169 D CB -0.196 40.573 40.800 -0.053 0.000 0.954 169 D HN 0.542 nan 8.370 nan 0.000 0.455 170 A N 0.453 123.193 122.820 -0.132 0.000 1.883 170 A HA -0.218 4.102 4.320 0.000 0.000 0.217 170 A C 2.152 179.720 177.584 -0.027 0.000 1.186 170 A CA 1.723 53.687 52.037 -0.123 0.000 0.624 170 A CB -0.554 18.318 19.000 -0.214 0.000 0.822 170 A HN 0.211 nan 8.150 nan 0.000 0.444 171 K N -1.705 118.693 120.400 -0.003 0.000 2.032 171 K HA -0.181 4.139 4.320 0.000 0.000 0.209 171 K C 1.873 178.464 176.600 -0.015 0.000 1.048 171 K CA 1.869 58.151 56.287 -0.009 0.000 0.927 171 K CB -0.400 32.094 32.500 -0.010 0.000 0.712 171 K HN 0.579 nan 8.250 nan 0.000 0.441 172 Y N 1.220 121.487 120.300 -0.054 0.000 2.079 172 Y HA -0.184 4.366 4.550 0.000 0.000 0.267 172 Y C 0.860 176.754 175.900 -0.011 0.000 1.104 172 Y CA 0.947 59.027 58.100 -0.032 0.000 1.086 172 Y CB -0.445 37.999 38.460 -0.027 0.000 0.989 172 Y HN -0.280 nan 8.280 nan 0.000 0.477 173 V N 2.324 122.259 119.914 0.034 0.000 3.825 173 V HA -0.299 3.821 4.120 0.000 0.000 0.521 173 V C -0.098 176.019 176.094 0.039 0.000 0.682 173 V CA -0.228 62.092 62.300 0.033 0.000 2.054 173 V CB -0.662 31.179 31.823 0.029 0.000 2.452 173 V HN 0.307 nan 8.190 nan 0.000 0.514 174 R N 4.926 125.449 120.500 0.038 0.000 2.570 174 R HA 0.319 4.659 4.340 0.000 0.000 0.277 174 R C 0.982 177.310 176.300 0.047 0.000 1.039 174 R CA 0.130 56.254 56.100 0.041 0.000 1.065 174 R CB 0.375 30.698 30.300 0.038 0.000 0.964 174 R HN 0.753 nan 8.270 nan 0.000 0.428 175 I N 0.994 121.598 120.570 0.056 0.000 3.443 175 I HA 0.013 4.183 4.170 0.000 0.000 0.277 175 I C 0.253 176.427 176.117 0.095 0.000 1.169 175 I CA 0.349 61.703 61.300 0.090 0.000 1.419 175 I CB 0.463 38.533 38.000 0.118 0.000 1.331 175 I HN 0.112 nan 8.210 nan 0.000 0.458 176 V N 3.789 123.705 119.914 0.002 0.000 2.348 176 V HA 0.280 4.400 4.120 0.000 0.000 0.270 176 V C 0.230 176.334 176.094 0.017 0.000 1.037 176 V CA -0.441 61.841 62.300 -0.031 0.000 0.872 176 V CB 0.518 32.254 31.823 -0.146 0.000 1.002 176 V HN 0.216 nan 8.190 nan 0.000 0.464 177 R N 2.482 123.007 120.500 0.042 0.000 2.583 177 R HA 0.274 4.614 4.340 0.000 0.000 0.268 177 R C 0.610 176.898 176.300 -0.020 0.000 1.101 177 R CA -0.803 55.304 56.100 0.011 0.000 1.180 177 R CB 0.651 30.948 30.300 -0.004 0.000 1.128 177 R HN 0.558 nan 8.270 nan 0.000 0.568 178 D N 1.089 121.467 120.400 -0.035 0.000 2.309 178 D HA -0.130 4.510 4.640 0.000 0.000 0.212 178 D C 0.675 176.875 176.300 -0.167 0.000 0.968 178 D CA 1.255 55.236 54.000 -0.032 0.000 0.882 178 D CB -0.021 40.805 40.800 0.045 0.000 0.918 178 D HN 0.529 nan 8.370 nan 0.000 0.503 179 D N -0.707 119.447 120.400 -0.410 0.000 2.342 179 D HA 0.001 4.641 4.640 0.000 0.000 0.221 179 D C 0.574 176.767 176.300 -0.179 0.000 1.101 179 D CA -0.057 53.510 54.000 -0.722 0.000 0.837 179 D CB 0.002 40.033 40.800 -1.282 0.000 0.938 179 D HN 0.125 nan 8.370 nan 0.000 0.508 180 M N 0.455 120.021 119.600 -0.057 0.000 2.664 180 M HA 0.521 5.001 4.480 0.000 0.000 0.314 180 M C -0.873 175.453 176.300 0.044 0.000 1.200 180 M CA -1.036 54.289 55.300 0.041 0.000 0.916 180 M CB 3.262 35.903 32.600 0.068 0.000 1.717 180 M HN -0.061 nan 8.290 nan 0.000 0.470 181 L N 0.410 121.676 121.223 0.072 0.000 2.393 181 L HA 0.777 5.117 4.340 0.000 0.000 0.260 181 L C -1.788 175.128 176.870 0.076 0.000 1.002 181 L CA -0.423 54.451 54.840 0.056 0.000 0.818 181 L CB 2.049 44.133 42.059 0.043 0.000 1.369 181 L HN 0.865 nan 8.230 nan 0.000 0.412 182 c N 2.829 121.448 118.600 0.031 0.000 2.667 182 c HA 1.047 5.617 4.570 0.000 0.000 0.323 182 c C 0.003 174.094 174.090 0.002 0.000 1.214 182 c CA -0.323 56.041 56.329 0.060 0.000 1.721 182 c CB 1.129 43.648 42.510 0.015 0.000 2.275 182 c HN 1.003 nan 8.230 nan 0.000 0.491 183 A N 0.844 123.700 122.820 0.060 0.000 2.597 183 A HA 0.916 5.236 4.320 0.000 0.000 0.292 183 A C -0.437 177.178 177.584 0.051 0.000 1.057 183 A CA 0.403 52.428 52.037 -0.021 0.000 0.674 183 A CB 0.763 19.637 19.000 -0.211 0.000 1.278 183 A HN 2.771 nan 8.150 nan 0.000 0.416 184 G N 0.495 109.289 108.800 -0.009 0.000 2.603 184 G HA2 0.465 4.425 3.960 0.000 0.000 0.686 184 G HA3 0.465 4.425 3.960 0.000 0.000 0.686 184 G C -0.878 174.012 174.900 -0.017 0.000 1.286 184 G CA 0.457 45.551 45.100 -0.009 0.000 0.871 184 G HN 2.572 nan 8.290 nan 0.000 0.568 185 N N -3.430 115.254 118.700 -0.026 0.000 3.522 185 N HA 0.643 5.383 4.740 0.000 0.000 0.328 185 N C 1.057 176.549 175.510 -0.031 0.000 1.623 185 N CA 0.568 53.600 53.050 -0.030 0.000 0.812 185 N CB 0.018 38.485 38.487 -0.034 0.000 2.008 185 N HN 1.149 nan 8.380 nan 0.000 0.601 186 T N -3.090 111.445 114.554 -0.032 0.000 3.163 186 T HA 0.199 4.549 4.350 0.000 0.000 0.260 186 T C 0.921 175.607 174.700 -0.024 0.000 1.156 186 T CA 0.709 62.791 62.100 -0.030 0.000 1.072 186 T CB -0.230 68.620 68.868 -0.030 0.000 0.937 186 T HN 0.449 nan 8.240 nan 0.000 0.528 187 R N -0.016 120.468 120.500 -0.026 0.000 2.412 187 R HA 0.306 4.646 4.340 0.000 0.000 0.212 187 R C 0.193 176.478 176.300 -0.026 0.000 0.878 187 R CA -0.061 56.026 56.100 -0.023 0.000 1.022 187 R CB 0.798 31.084 30.300 -0.024 0.000 1.265 187 R HN 0.252 nan 8.270 nan 0.000 0.620 188 R N 0.942 121.420 120.500 -0.035 0.000 2.532 188 R HA 0.383 4.723 4.340 0.000 0.000 0.297 188 R C -1.447 174.835 176.300 -0.030 0.000 0.984 188 R CA -0.654 55.420 56.100 -0.043 0.000 0.884 188 R CB 1.997 32.250 30.300 -0.078 0.000 1.182 188 R HN -0.125 nan 8.270 nan 0.000 0.442 189 D N 0.541 120.931 120.400 -0.016 0.000 2.738 189 D HA 0.183 4.823 4.640 0.000 0.000 0.308 189 D C -0.842 175.463 176.300 0.008 0.000 1.311 189 D CA -0.274 53.729 54.000 0.005 0.000 0.799 189 D CB 1.854 42.652 40.800 -0.004 0.000 1.332 189 D HN 0.419 nan 8.370 nan 0.000 0.441 190 S N -0.577 115.127 115.700 0.006 0.000 2.738 190 S HA 0.828 5.298 4.470 0.000 0.000 0.284 190 S C -0.091 174.501 174.600 -0.013 0.000 1.146 190 S CA -0.445 57.748 58.200 -0.012 0.000 0.997 190 S CB 1.541 64.698 63.200 -0.072 0.000 1.081 190 S HN 0.722 nan 8.310 nan 0.000 0.553 191 c N -0.681 117.923 118.600 0.007 0.000 3.295 191 c HA 0.503 5.073 4.570 0.000 0.000 0.341 191 c C -1.434 172.695 174.090 0.065 0.000 1.418 191 c CA -0.503 55.845 56.329 0.031 0.000 1.240 191 c CB 0.906 43.441 42.510 0.042 0.000 1.562 191 c HN 1.037 nan 8.230 nan 0.000 0.457 192 Q N 0.879 120.728 119.800 0.082 0.000 2.304 192 Q HA 0.393 4.733 4.340 0.000 0.000 0.315 192 Q C 1.059 177.150 176.000 0.152 0.000 1.075 192 Q CA 2.329 58.202 55.803 0.116 0.000 0.988 192 Q CB 0.103 28.906 28.738 0.109 0.000 1.146 192 Q HN 1.566 nan 8.270 nan 0.000 0.383 193 G N 2.475 111.386 108.800 0.184 0.000 2.232 193 G HA2 -0.232 3.728 3.960 0.000 0.000 0.226 193 G HA3 -0.232 3.728 3.960 0.000 0.000 0.226 193 G C 0.547 175.612 174.900 0.276 0.000 0.996 193 G CA 0.147 45.400 45.100 0.255 0.000 0.626 193 G HN 0.631 nan 8.290 nan 0.000 0.509 194 D N 1.041 121.543 120.400 0.170 0.000 2.305 194 D HA 0.183 4.823 4.640 0.000 0.000 0.206 194 D C 1.387 177.736 176.300 0.082 0.000 0.974 194 D CA 0.752 54.823 54.000 0.119 0.000 0.871 194 D CB 0.059 40.889 40.800 0.050 0.000 0.947 194 D HN 0.359 nan 8.370 nan 0.000 0.516 195 S N -0.338 115.416 115.700 0.091 0.000 2.599 195 S HA 0.208 4.678 4.470 0.000 0.000 0.303 195 S C 1.577 176.161 174.600 -0.026 0.000 1.267 195 S CA 0.963 59.204 58.200 0.068 0.000 1.055 195 S CB 0.670 63.988 63.200 0.197 0.000 0.790 195 S HN 0.500 nan 8.310 nan 0.000 0.500 196 G N 2.090 110.858 108.800 -0.054 0.000 2.225 196 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 196 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 196 G C 0.438 175.339 174.900 0.001 0.000 0.988 196 G CA 0.079 45.137 45.100 -0.069 0.000 0.625 196 G HN 1.155 nan 8.290 nan 0.000 0.527 197 G N 0.719 109.536 108.800 0.029 0.000 2.616 197 G HA2 0.615 4.575 3.960 0.000 0.000 0.268 197 G HA3 0.615 4.575 3.960 0.000 0.000 0.268 197 G C -2.034 172.907 174.900 0.069 0.000 1.213 197 G CA -0.256 44.876 45.100 0.052 0.000 0.926 197 G HN 0.377 nan 8.290 nan 0.000 0.523 198 P HA 0.342 nan 4.420 nan 0.000 0.290 198 P C -1.166 176.146 177.300 0.021 0.000 1.275 198 P CA -0.632 62.496 63.100 0.046 0.000 0.841 198 P CB 2.106 33.833 31.700 0.046 0.000 1.042 199 L N 4.715 125.927 121.223 -0.018 0.000 2.318 199 L HA 0.421 4.761 4.340 0.000 0.000 0.277 199 L C -0.747 176.039 176.870 -0.140 0.000 1.008 199 L CA -0.805 53.957 54.840 -0.131 0.000 0.846 199 L CB 1.046 42.861 42.059 -0.407 0.000 1.220 199 L HN 0.211 nan 8.230 nan 0.000 0.423 200 V N 1.726 121.630 119.914 -0.016 0.000 2.581 200 V HA 0.794 4.914 4.120 0.000 0.000 0.303 200 V C -0.414 175.908 176.094 0.380 0.000 1.041 200 V CA -0.613 61.772 62.300 0.142 0.000 0.907 200 V CB 1.274 33.263 31.823 0.276 0.000 0.994 200 V HN 0.830 nan 8.190 nan 0.000 0.442 201 c N 3.735 122.513 118.600 0.296 0.000 2.498 201 c HA 0.615 5.185 4.570 0.000 0.000 0.316 201 c C -0.079 174.107 174.090 0.159 0.000 1.209 201 c CA -0.876 55.615 56.329 0.270 0.000 1.518 201 c CB 1.238 43.791 42.510 0.072 0.000 2.147 201 c HN 1.063 nan 8.230 nan 0.000 0.483 202 K N 2.332 122.595 120.400 -0.227 0.000 2.262 202 K HA 0.515 4.836 4.320 0.000 0.000 0.282 202 K C 0.153 176.637 176.600 -0.193 0.000 1.066 202 K CA -0.200 55.757 56.287 -0.550 0.000 0.901 202 K CB 0.662 32.432 32.500 -1.217 0.000 1.089 202 K HN 0.627 nan 8.250 nan 0.000 0.476 203 V N 2.941 122.804 119.914 -0.084 0.000 3.114 203 V HA -0.007 4.113 4.120 0.000 0.000 0.202 203 V C 0.705 176.764 176.094 -0.059 0.000 1.211 203 V CA 0.086 62.370 62.300 -0.026 0.000 1.339 203 V CB -0.102 31.731 31.823 0.016 0.000 1.128 203 V HN 0.745 nan 8.190 nan 0.000 0.502 204 N N 1.009 119.683 118.700 -0.044 0.000 3.245 204 N HA 0.334 5.074 4.740 0.000 0.000 0.296 204 N C 0.544 176.024 175.510 -0.050 0.000 1.254 204 N CA 1.011 54.037 53.050 -0.041 0.000 1.190 204 N CB 0.023 38.495 38.487 -0.026 0.000 1.460 204 N HN 0.745 nan 8.380 nan 0.000 0.538 205 G N 0.847 109.593 108.800 -0.090 0.000 2.539 205 G HA2 -0.330 3.630 3.960 0.000 0.000 0.256 205 G HA3 -0.330 3.630 3.960 0.000 0.000 0.256 205 G C -0.429 174.397 174.900 -0.124 0.000 1.233 205 G CA -0.184 44.852 45.100 -0.107 0.000 0.936 205 G HN 0.438 nan 8.290 nan 0.000 0.571 206 T N -0.228 114.300 114.554 -0.042 0.000 0.569 206 T HA -0.154 4.196 4.350 0.000 0.000 0.770 206 T C 0.136 174.846 174.700 0.017 0.000 0.992 206 T CA 1.878 64.002 62.100 0.040 0.000 4.060 206 T CB -0.517 68.385 68.868 0.057 0.000 2.292 206 T HN 0.946 nan 8.240 nan 0.000 0.395 207 W N 3.769 125.144 121.300 0.124 0.000 2.266 207 W HA 0.545 5.205 4.660 0.000 0.000 0.317 207 W C 0.523 177.030 176.519 -0.019 0.000 1.310 207 W CA -0.806 56.602 57.345 0.106 0.000 1.207 207 W CB 0.537 30.123 29.460 0.209 0.000 1.199 207 W HN 0.500 nan 8.180 nan 0.000 0.544 208 L N 2.934 124.304 121.223 0.245 0.000 2.346 208 L HA 0.352 4.692 4.340 0.000 0.000 0.276 208 L C 0.072 176.980 176.870 0.063 0.000 1.006 208 L CA -1.224 53.712 54.840 0.160 0.000 0.817 208 L CB 1.711 43.953 42.059 0.305 0.000 1.272 208 L HN 0.336 nan 8.230 nan 0.000 0.421 209 Q N 1.505 121.285 119.800 -0.035 0.000 2.337 209 Q HA 0.321 4.661 4.340 0.000 0.000 0.255 209 Q C 0.403 176.352 176.000 -0.085 0.000 0.997 209 Q CA -0.106 55.633 55.803 -0.105 0.000 0.925 209 Q CB 1.621 30.278 28.738 -0.134 0.000 1.212 209 Q HN 0.854 nan 8.270 nan 0.000 0.436 210 A N 3.438 126.068 122.820 -0.316 0.000 1.984 210 A HA 0.346 4.666 4.320 0.000 0.000 0.214 210 A C 0.735 178.207 177.584 -0.186 0.000 1.173 210 A CA 1.015 52.753 52.037 -0.499 0.000 0.673 210 A CB 0.310 18.466 19.000 -1.405 0.000 0.830 210 A HN 0.745 nan 8.150 nan 0.000 0.453 211 G N -2.223 106.489 108.800 -0.148 0.000 2.682 211 G HA2 0.498 4.458 3.960 0.000 0.000 0.290 211 G HA3 0.498 4.458 3.960 0.000 0.000 0.290 211 G C -1.740 173.235 174.900 0.124 0.000 1.425 211 G CA -0.287 44.821 45.100 0.014 0.000 0.807 211 G HN 0.303 nan 8.290 nan 0.000 0.482 212 V N 0.575 120.617 119.914 0.214 0.000 2.487 212 V HA 0.359 4.479 4.120 0.000 0.000 0.298 212 V C 0.365 176.573 176.094 0.190 0.000 1.028 212 V CA -0.735 61.669 62.300 0.173 0.000 0.860 212 V CB 1.589 33.468 31.823 0.094 0.000 0.991 212 V HN 0.628 nan 8.190 nan 0.000 0.427 213 V N 4.295 124.276 119.914 0.112 0.000 2.506 213 V HA 0.015 4.135 4.120 0.000 0.000 0.296 213 V C 1.181 177.239 176.094 -0.059 0.000 1.004 213 V CA 1.432 63.627 62.300 -0.175 0.000 1.150 213 V CB 0.714 32.469 31.823 -0.113 0.000 0.911 213 V HN 1.097 nan 8.190 nan 0.000 0.476 214 S N 5.312 120.957 115.700 -0.090 0.000 3.066 214 S HA 0.326 4.796 4.470 0.000 0.000 0.235 214 S C 0.058 174.839 174.600 0.302 0.000 0.995 214 S CA 0.168 58.488 58.200 0.200 0.000 0.835 214 S CB 0.484 63.854 63.200 0.284 0.000 0.814 214 S HN 0.889 nan 8.310 nan 0.000 0.594 215 W N -0.254 120.972 121.300 -0.124 0.000 2.826 215 W HA 0.622 5.282 4.660 -0.000 0.000 0.410 215 W C -0.405 176.060 176.519 -0.089 0.000 1.128 215 W CA -0.353 56.920 57.345 -0.119 0.000 1.176 215 W CB 0.203 29.588 29.460 -0.125 0.000 1.475 215 W HN 0.602 nan 8.180 nan 0.000 0.588 216 G N 0.008 108.873 108.800 0.109 0.000 2.320 216 G HA2 0.361 4.321 3.960 0.000 0.000 0.296 216 G HA3 0.361 4.321 3.960 0.000 0.000 0.296 216 G C -2.206 172.827 174.900 0.223 0.000 1.306 216 G CA -0.828 44.242 45.100 -0.049 0.000 0.836 216 G HN 0.673 nan 8.290 nan 0.000 0.517 220 c N 0.578 119.180 118.600 0.004 0.000 2.975 220 c HA 0.785 5.355 4.570 0.000 0.000 0.234 220 c C -0.090 173.993 174.090 -0.011 0.000 1.666 220 c CA -0.262 56.067 56.329 -0.001 0.000 1.534 220 c CB -1.310 41.207 42.510 0.011 0.000 2.642 220 c HN 0.902 nan 8.230 nan 0.000 0.516 221 Q N 0.591 120.361 119.800 -0.050 0.000 2.852 221 Q HA 0.172 4.512 4.340 0.000 0.000 0.250 221 Q C -3.193 172.752 176.000 -0.091 0.000 0.988 221 Q CA -0.691 55.072 55.803 -0.065 0.000 0.905 221 Q CB 0.939 29.633 28.738 -0.073 0.000 1.896 221 Q HN 0.055 nan 8.270 nan 0.000 0.464 222 P HA 0.044 nan 4.420 nan 0.000 0.262 222 P C -0.750 176.471 177.300 -0.132 0.000 1.182 222 P CA 0.634 63.682 63.100 -0.086 0.000 0.761 222 P CB 0.288 31.948 31.700 -0.066 0.000 0.795 223 N N 1.588 120.211 118.700 -0.129 0.000 2.693 223 N HA -0.200 4.540 4.740 0.000 0.000 0.249 223 N C -0.511 174.793 175.510 -0.344 0.000 1.119 223 N CA 0.945 53.892 53.050 -0.172 0.000 0.717 223 N CB -0.729 37.669 38.487 -0.148 0.000 1.071 223 N HN 0.485 nan 8.380 nan 0.000 0.555 224 R N -0.841 119.459 120.500 -0.333 0.000 2.653 224 R HA 0.301 4.641 4.340 0.000 0.000 0.269 224 R C -2.623 173.574 176.300 -0.170 0.000 1.603 224 R CA -1.248 54.518 56.100 -0.556 0.000 1.671 224 R CB 1.027 31.038 30.300 -0.482 0.000 1.300 224 R HN 0.065 nan 8.270 nan 0.000 0.668 225 P HA 0.018 nan 4.420 nan 0.000 0.269 225 P C 0.593 177.935 177.300 0.070 0.000 1.215 225 P CA 0.114 63.253 63.100 0.064 0.000 0.780 225 P CB 0.721 32.471 31.700 0.083 0.000 0.898 226 G N 2.076 110.890 108.800 0.023 0.000 2.441 226 G HA2 0.354 4.314 3.960 0.000 0.000 0.243 226 G HA3 0.354 4.314 3.960 0.000 0.000 0.243 226 G C -0.419 174.407 174.900 -0.122 0.000 1.281 226 G CA -0.359 44.691 45.100 -0.083 0.000 0.854 226 G HN 0.398 nan 8.290 nan 0.000 0.560 227 I N 1.185 121.499 120.570 -0.428 0.000 2.441 227 I HA 0.388 4.558 4.170 0.000 0.000 0.295 227 I C -0.858 175.029 176.117 -0.383 0.000 0.994 227 I CA -0.729 60.314 61.300 -0.428 0.000 1.144 227 I CB 1.749 39.128 38.000 -1.035 0.000 1.314 227 I HN 0.353 nan 8.210 nan 0.000 0.445 228 Y N 2.176 122.405 120.300 -0.119 0.000 2.570 228 Y HA 0.406 4.956 4.550 -0.000 0.000 0.345 228 Y C 0.349 176.268 175.900 0.030 0.000 1.014 228 Y CA -1.166 56.921 58.100 -0.021 0.000 1.063 228 Y CB 1.662 40.101 38.460 -0.035 0.000 1.272 228 Y HN 0.338 nan 8.280 nan 0.000 0.477 229 T N 2.576 117.265 114.554 0.224 0.000 2.794 229 T HA 0.209 4.559 4.350 0.000 0.000 0.296 229 T C 0.098 174.918 174.700 0.201 0.000 0.949 229 T CA -0.640 61.572 62.100 0.187 0.000 1.101 229 T CB 0.077 69.026 68.868 0.135 0.000 0.905 229 T HN 0.398 nan 8.240 nan 0.000 0.516 230 R N 3.932 124.543 120.500 0.185 0.000 2.345 230 R HA 0.141 4.481 4.340 0.000 0.000 0.331 230 R C 1.050 177.502 176.300 0.254 0.000 1.067 230 R CA -0.231 55.979 56.100 0.183 0.000 0.962 230 R CB -0.034 30.358 30.300 0.154 0.000 0.987 230 R HN 0.514 nan 8.270 nan 0.000 0.451 231 V N 3.567 123.612 119.914 0.219 0.000 2.282 231 V HA -0.329 3.791 4.120 0.000 0.000 0.249 231 V C 2.432 178.666 176.094 0.234 0.000 1.057 231 V CA 2.522 64.962 62.300 0.234 0.000 1.032 231 V CB -0.764 31.158 31.823 0.164 0.000 0.645 231 V HN 0.987 nan 8.190 nan 0.000 0.447 232 T N -2.027 112.654 114.554 0.211 0.000 2.778 232 T HA -0.348 4.002 4.350 0.000 0.000 0.269 232 T C 1.811 176.569 174.700 0.097 0.000 1.050 232 T CA 2.105 64.293 62.100 0.147 0.000 1.137 232 T CB -0.723 68.223 68.868 0.130 0.000 0.860 232 T HN 0.512 nan 8.240 nan 0.000 0.468 233 Y N 1.368 121.648 120.300 -0.034 0.000 2.274 233 Y HA -0.031 4.519 4.550 0.000 0.000 0.290 233 Y C 1.019 176.687 175.900 -0.387 0.000 1.145 233 Y CA 0.809 58.761 58.100 -0.246 0.000 1.203 233 Y CB -0.153 38.078 38.460 -0.382 0.000 0.984 233 Y HN 0.301 nan 8.280 nan 0.000 0.533 234 Y N -0.840 119.624 120.300 0.273 0.000 2.720 234 Y HA 0.199 4.749 4.550 0.000 0.000 0.277 234 Y C 1.337 177.373 175.900 0.227 0.000 1.144 234 Y CA -0.454 57.813 58.100 0.278 0.000 1.221 234 Y CB -0.241 38.404 38.460 0.308 0.000 1.163 234 Y HN 0.033 nan 8.280 nan 0.000 0.537 235 L N -0.435 120.894 121.223 0.177 0.000 2.046 235 L HA -0.214 4.126 4.340 0.000 0.000 0.208 235 L C 1.669 178.553 176.870 0.024 0.000 1.077 235 L CA 1.354 56.205 54.840 0.018 0.000 0.747 235 L CB -0.128 41.930 42.059 -0.002 0.000 0.896 235 L HN 0.254 nan 8.230 nan 0.000 0.432 236 D N -0.809 119.665 120.400 0.124 0.000 2.117 236 D HA -0.247 4.393 4.640 0.000 0.000 0.197 236 D C 1.729 178.140 176.300 0.185 0.000 0.987 236 D CA 1.260 55.347 54.000 0.145 0.000 0.829 236 D CB -0.257 40.610 40.800 0.111 0.000 0.961 236 D HN 0.435 nan 8.370 nan 0.000 0.460 237 W N 1.783 123.152 121.300 0.114 0.000 2.355 237 W HA -0.095 4.565 4.660 0.000 0.000 0.309 237 W C 2.148 178.747 176.519 0.133 0.000 1.206 237 W CA 1.051 58.471 57.345 0.124 0.000 1.284 237 W CB -0.439 29.190 29.460 0.282 0.000 1.145 237 W HN -0.147 nan 8.180 nan 0.000 0.502 238 I N -0.487 120.166 120.570 0.137 0.000 2.127 238 I HA -0.366 3.804 4.170 0.000 0.000 0.241 238 I C 1.960 177.937 176.117 -0.234 0.000 1.075 238 I CA 1.902 63.117 61.300 -0.143 0.000 1.334 238 I CB -0.998 36.960 38.000 -0.070 0.000 1.040 238 I HN -0.000 nan 8.210 nan 0.000 0.405 239 H N -1.594 117.406 119.070 -0.115 0.000 2.567 239 H HA -0.158 4.398 4.556 0.000 0.000 0.276 239 H C 1.679 176.855 175.328 -0.254 0.000 1.016 239 H CA 0.204 56.150 56.048 -0.170 0.000 1.186 239 H CB -0.084 29.629 29.762 -0.081 0.000 1.351 239 H HN 0.376 nan 8.280 nan 0.000 0.605 240 H N -1.116 117.734 119.070 -0.366 0.000 2.544 240 H HA -0.038 4.518 4.556 0.000 0.000 0.269 240 H C 0.669 175.489 175.328 -0.846 0.000 0.970 240 H CA 1.056 56.737 56.048 -0.611 0.000 1.219 240 H CB 0.423 29.683 29.762 -0.837 0.000 1.421 240 H HN 0.325 nan 8.280 nan 0.000 0.555 241 Y N -1.854 118.170 120.300 -0.460 0.000 2.585 241 Y HA 0.276 4.826 4.550 0.000 0.000 0.272 241 Y C 0.289 175.629 175.900 -0.933 0.000 1.119 241 Y CA -0.195 57.524 58.100 -0.636 0.000 1.255 241 Y CB 0.833 38.840 38.460 -0.755 0.000 1.284 241 Y HN -0.135 nan 8.280 nan 0.000 0.499 242 V N 3.621 123.095 119.914 -0.734 0.000 2.383 242 V HA 0.310 4.430 4.120 0.000 0.000 0.275 242 V C -2.333 173.530 176.094 -0.386 0.000 1.036 242 V CA -2.307 59.488 62.300 -0.843 0.000 0.889 242 V CB 0.996 32.426 31.823 -0.655 0.000 0.985 242 V HN -0.076 nan 8.190 nan 0.000 0.459 243 P HA 0.115 nan 4.420 nan 0.000 0.264 243 P C -0.168 177.100 177.300 -0.054 0.000 1.193 243 P CA -0.130 62.879 63.100 -0.152 0.000 0.763 243 P CB 0.363 32.034 31.700 -0.049 0.000 0.810 244 K N 0.000 120.318 120.400 -0.137 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 56.171 56.287 -0.194 0.000 0.838 244 K CB 0.000 32.248 32.500 -0.419 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543