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 2bm2_1_B 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 0.000 176.130 176.117 0.021 0.000 1.063 16 I CA 0.000 61.306 61.300 0.010 0.000 1.566 16 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 17 V N 5.250 125.173 119.914 0.015 0.000 2.407 17 V HA 0.854 4.974 4.120 0.000 0.000 0.278 17 V C 0.950 177.049 176.094 0.009 0.000 1.037 17 V CA 0.706 63.015 62.300 0.015 0.000 0.900 17 V CB 0.737 32.566 31.823 0.011 0.000 0.983 17 V HN 1.166 nan 8.190 nan 0.000 0.459 18 G N 3.856 112.665 108.800 0.015 0.000 2.553 18 G HA2 0.313 4.273 3.960 0.000 0.000 0.242 18 G HA3 0.313 4.273 3.960 0.000 0.000 0.242 18 G C 0.615 175.532 174.900 0.027 0.000 1.277 18 G CA -0.234 44.876 45.100 0.016 0.000 0.910 18 G HN 2.313 nan 8.290 nan 0.000 0.576 19 G N -1.248 107.573 108.800 0.035 0.000 2.547 19 G HA2 0.218 4.178 3.960 0.000 0.000 0.271 19 G HA3 0.218 4.178 3.960 0.000 0.000 0.271 19 G C 0.073 175.028 174.900 0.091 0.000 1.209 19 G CA 1.656 46.803 45.100 0.079 0.000 0.959 19 G HN 1.997 nan 8.290 nan 0.000 0.563 20 Q N -1.231 118.632 119.800 0.105 0.000 2.804 20 Q HA 0.454 4.794 4.340 0.000 0.000 0.302 20 Q C -0.809 175.226 176.000 0.059 0.000 0.885 20 Q CA -0.349 55.503 55.803 0.082 0.000 0.759 20 Q CB 1.298 30.094 28.738 0.098 0.000 1.465 20 Q HN 0.848 nan 8.270 nan 0.000 0.432 21 E N 0.323 120.546 120.200 0.039 0.000 2.392 21 E HA 0.389 4.739 4.350 0.000 0.000 0.264 21 E C -1.175 175.428 176.600 0.005 0.000 1.024 21 E CA 0.125 56.532 56.400 0.012 0.000 0.903 21 E CB 0.838 30.550 29.700 0.020 0.000 0.963 21 E HN 0.523 nan 8.360 nan 0.000 0.432 22 A N 5.556 128.365 122.820 -0.019 0.000 2.331 22 A HA 0.402 4.722 4.320 0.000 0.000 0.283 22 A C -2.310 175.224 177.584 -0.084 0.000 1.142 22 A CA -1.586 50.455 52.037 0.006 0.000 0.812 22 A CB 0.411 19.491 19.000 0.134 0.000 1.074 22 A HN 0.529 nan 8.150 nan 0.000 0.497 23 P HA 0.047 nan 4.420 nan 0.000 0.264 23 P C 0.859 178.043 177.300 -0.194 0.000 1.183 23 P CA 0.016 63.015 63.100 -0.168 0.000 0.763 23 P CB 0.493 32.064 31.700 -0.214 0.000 0.807 24 R N 3.050 123.469 120.500 -0.134 0.000 2.170 24 R HA -0.179 4.161 4.340 0.000 0.000 0.242 24 R C 1.521 177.790 176.300 -0.052 0.000 1.145 24 R CA 2.417 58.473 56.100 -0.073 0.000 0.984 24 R CB -0.629 29.633 30.300 -0.064 0.000 0.869 24 R HN 0.521 nan 8.270 nan 0.000 0.455 25 S N -0.970 114.637 115.700 -0.154 0.000 2.548 25 S HA 0.151 4.621 4.470 0.000 0.000 0.215 25 S C 0.142 174.507 174.600 -0.391 0.000 0.976 25 S CA -0.329 57.766 58.200 -0.174 0.000 0.908 25 S CB 0.150 63.257 63.200 -0.156 0.000 0.781 25 S HN 0.123 nan 8.310 nan 0.000 0.519 26 K N 0.956 120.987 120.400 -0.615 0.000 2.110 26 K HA 0.238 4.558 4.320 0.000 0.000 0.263 26 K C -0.815 175.036 176.600 -1.248 0.000 0.975 26 K CA -0.607 54.944 56.287 -1.226 0.000 0.895 26 K CB 0.583 32.039 32.500 -1.740 0.000 1.060 26 K HN 0.530 nan 8.250 nan 0.000 0.448 27 W N 0.879 121.613 121.300 -0.943 0.000 5.820 27 W HA -0.112 4.548 4.660 -0.000 0.000 0.415 27 W C -1.646 174.097 176.519 -1.293 0.000 1.627 27 W CA -0.628 55.870 57.345 -1.412 0.000 0.991 27 W CB -1.925 26.968 29.460 -0.945 0.000 2.842 27 W HN 0.546 nan 8.180 nan 0.000 1.416 28 P HA -0.178 nan 4.420 nan 0.000 0.228 28 P C 1.211 178.193 177.300 -0.530 0.000 1.151 28 P CA 2.241 64.890 63.100 -0.752 0.000 0.770 28 P CB -0.202 31.023 31.700 -0.792 0.000 0.786 29 W N -0.525 120.649 121.300 -0.210 0.000 2.942 29 W HA 0.356 5.016 4.660 0.000 0.000 0.263 29 W C 0.724 177.217 176.519 -0.043 0.000 1.296 29 W CA -0.487 56.791 57.345 -0.111 0.000 1.504 29 W CB -1.550 27.874 29.460 -0.060 0.000 1.096 29 W HN -0.178 nan 8.180 nan 0.000 0.639 30 Q N 2.944 122.689 119.800 -0.091 0.000 2.315 30 Q HA 0.266 4.606 4.340 0.000 0.000 0.289 30 Q C -0.136 175.931 176.000 0.113 0.000 1.044 30 Q CA 0.446 56.258 55.803 0.016 0.000 0.920 30 Q CB 0.946 29.563 28.738 -0.202 0.000 1.214 30 Q HN 0.304 nan 8.270 nan 0.000 0.392 31 V N 0.381 120.414 119.914 0.197 0.000 3.160 31 V HA 0.905 5.025 4.120 0.000 0.000 0.310 31 V C -1.011 175.281 176.094 0.329 0.000 1.181 31 V CA -0.347 62.088 62.300 0.225 0.000 1.047 31 V CB 2.104 33.996 31.823 0.115 0.000 1.068 31 V HN 0.785 nan 8.190 nan 0.000 0.441 32 S N 1.935 117.745 115.700 0.183 0.000 2.521 32 S HA 0.755 5.225 4.470 0.000 0.000 0.295 32 S C -0.875 173.664 174.600 -0.103 0.000 1.098 32 S CA -0.784 57.483 58.200 0.112 0.000 0.999 32 S CB 1.132 64.217 63.200 -0.192 0.000 1.034 32 S HN 0.895 nan 8.310 nan 0.000 0.483 33 L N 4.573 125.586 121.223 -0.352 0.000 2.307 33 L HA 0.663 5.003 4.340 0.000 0.000 0.282 33 L C 0.238 176.803 176.870 -0.508 0.000 1.051 33 L CA -0.957 53.555 54.840 -0.547 0.000 0.804 33 L CB 0.878 42.330 42.059 -1.012 0.000 1.197 33 L HN 0.512 nan 8.230 nan 0.000 0.431 34 R N 2.508 123.013 120.500 0.008 0.000 2.562 34 R HA 0.594 4.934 4.340 0.000 0.000 0.298 34 R C -0.832 175.886 176.300 0.697 0.000 0.961 34 R CA -0.767 55.553 56.100 0.366 0.000 0.881 34 R CB 2.191 32.720 30.300 0.382 0.000 1.159 34 R HN 0.464 nan 8.270 nan 0.000 0.450 35 V N -0.777 119.487 119.914 0.584 0.000 2.612 35 V HA 0.357 4.477 4.120 0.000 0.000 0.301 35 V C 0.598 176.657 176.094 -0.058 0.000 1.046 35 V CA -0.982 61.471 62.300 0.256 0.000 0.946 35 V CB 1.739 33.474 31.823 -0.147 0.000 1.003 35 V HN 0.715 nan 8.190 nan 0.000 0.459 36 H N 4.247 123.086 119.070 -0.385 0.000 2.955 36 H HA 0.196 4.752 4.556 0.000 0.000 0.290 36 H C 0.205 175.119 175.328 -0.691 0.000 1.047 36 H CA -0.379 55.006 56.048 -1.105 0.000 1.484 36 H CB 0.320 29.649 29.762 -0.722 0.000 1.501 36 H HN 0.867 nan 8.280 nan 0.000 0.521 37 Y N 2.869 122.972 120.300 -0.329 0.000 2.791 37 Y HA -0.249 4.301 4.550 0.000 0.000 0.353 37 Y C -0.431 175.257 175.900 -0.354 0.000 1.262 37 Y CA -0.558 57.379 58.100 -0.272 0.000 1.424 37 Y CB -0.162 38.197 38.460 -0.169 0.000 1.301 37 Y HN 0.555 nan 8.280 nan 0.000 0.689 38 W N 2.700 124.034 121.300 0.056 0.000 2.081 38 W HA 0.310 4.970 4.660 0.000 0.000 0.433 38 W C 0.120 176.657 176.519 0.029 0.000 0.876 38 W CA -0.452 56.913 57.345 0.033 0.000 1.631 38 W CB 0.077 29.629 29.460 0.152 0.000 1.757 38 W HN 0.378 nan 8.180 nan 0.000 0.298 39 M N 2.632 122.080 119.600 -0.254 0.000 2.200 39 M HA 0.048 4.528 4.480 0.000 0.000 0.355 39 M C 0.414 176.858 176.300 0.240 0.000 1.283 39 M CA -0.416 54.815 55.300 -0.115 0.000 1.124 39 M CB 0.401 32.687 32.600 -0.524 0.000 1.625 39 M HN 0.310 nan 8.290 nan 0.000 0.463 40 H N 4.796 124.014 119.070 0.246 0.000 2.929 40 H HA 0.106 4.662 4.556 0.000 0.000 0.317 40 H C -0.249 175.174 175.328 0.158 0.000 1.031 40 H CA 0.708 56.794 56.048 0.063 0.000 1.466 40 H CB 0.323 30.010 29.762 -0.124 0.000 1.482 40 H HN 0.593 nan 8.280 nan 0.000 0.561 41 F N 0.926 120.551 119.950 -0.541 0.000 2.834 41 F HA 0.434 4.961 4.527 0.000 0.000 0.332 41 F C -0.464 175.122 175.800 -0.357 0.000 1.056 41 F CA -0.637 57.175 58.000 -0.314 0.000 1.178 41 F CB 0.157 39.069 39.000 -0.147 0.000 1.037 41 F HN 0.460 nan 8.300 nan 0.000 0.580 42 c N 0.738 118.731 118.600 -1.012 0.000 3.285 42 c HA 0.749 5.319 4.570 0.000 0.000 0.325 42 c C 0.649 174.506 174.090 -0.388 0.000 1.304 42 c CA -0.574 55.438 56.329 -0.528 0.000 1.319 42 c CB 1.139 43.416 42.510 -0.389 0.000 1.640 42 c HN 0.695 nan 8.230 nan 0.000 0.477 43 G N 0.067 108.858 108.800 -0.015 0.000 2.535 43 G HA2 0.782 4.742 3.960 0.000 0.000 0.303 43 G HA3 0.782 4.742 3.960 0.000 0.000 0.303 43 G C -0.159 174.759 174.900 0.029 0.000 1.237 43 G CA 0.299 45.491 45.100 0.153 0.000 0.986 43 G HN 1.397 nan 8.290 nan 0.000 0.494 44 G N -1.716 107.137 108.800 0.088 0.000 2.606 44 G HA2 0.657 4.617 3.960 0.000 0.000 0.300 44 G HA3 0.657 4.617 3.960 0.000 0.000 0.300 44 G C -1.026 173.949 174.900 0.124 0.000 1.360 44 G CA 0.345 45.487 45.100 0.069 0.000 0.783 44 G HN 1.618 nan 8.290 nan 0.000 0.484 45 S N -0.937 114.843 115.700 0.135 0.000 2.603 45 S HA 0.546 5.016 4.470 0.000 0.000 0.274 45 S C -1.219 173.491 174.600 0.183 0.000 1.168 45 S CA -0.606 57.711 58.200 0.194 0.000 0.963 45 S CB 1.691 64.986 63.200 0.159 0.000 1.078 45 S HN 1.129 nan 8.310 nan 0.000 0.477 46 L N 4.289 125.644 121.223 0.220 0.000 2.433 46 L HA 0.479 4.819 4.340 0.000 0.000 0.275 46 L C 0.743 177.739 176.870 0.209 0.000 1.128 46 L CA 0.089 55.053 54.840 0.206 0.000 0.875 46 L CB 0.228 42.398 42.059 0.186 0.000 1.171 46 L HN 0.850 nan 8.230 nan 0.000 0.463 47 I N 0.857 121.563 120.570 0.227 0.000 4.139 47 I HA 0.404 4.574 4.170 0.000 0.000 0.335 47 I C -0.107 176.186 176.117 0.293 0.000 1.327 47 I CA -0.412 61.013 61.300 0.209 0.000 1.112 47 I CB 0.063 38.164 38.000 0.168 0.000 1.058 47 I HN 0.669 nan 8.210 nan 0.000 0.396 48 H N 0.057 119.262 119.070 0.226 0.000 3.112 48 H HA 0.324 4.880 4.556 0.000 0.000 0.347 48 H C -2.624 172.839 175.328 0.224 0.000 1.188 48 H CA -0.986 55.208 56.048 0.243 0.000 1.240 48 H CB 1.938 31.906 29.762 0.344 0.000 1.920 48 H HN -0.339 nan 8.280 nan 0.000 0.535 49 P HA -0.237 nan 4.420 nan 0.000 0.219 49 P C 0.590 177.938 177.300 0.081 0.000 1.149 49 P CA 1.692 64.745 63.100 -0.079 0.000 0.835 49 P CB 0.240 31.814 31.700 -0.210 0.000 0.778 50 Q N -3.690 116.308 119.800 0.331 0.000 2.149 50 Q HA 0.119 4.459 4.340 0.000 0.000 0.221 50 Q C -0.816 175.072 176.000 -0.186 0.000 0.807 50 Q CA -0.230 55.625 55.803 0.087 0.000 1.000 50 Q CB 0.432 29.183 28.738 0.022 0.000 1.157 50 Q HN 0.150 nan 8.270 nan 0.000 0.487 51 W N -0.178 121.241 121.300 0.200 0.000 2.785 51 W HA 0.564 5.224 4.660 0.000 0.000 0.333 51 W C -0.957 175.620 176.519 0.096 0.000 1.062 51 W CA -0.690 56.720 57.345 0.108 0.000 1.233 51 W CB 1.555 31.060 29.460 0.074 0.000 1.413 51 W HN -0.330 nan 8.180 nan 0.000 0.489 52 V N 4.896 124.984 119.914 0.289 0.000 2.495 52 V HA 0.379 4.499 4.120 0.000 0.000 0.298 52 V C -0.312 175.901 176.094 0.200 0.000 1.031 52 V CA -1.147 61.272 62.300 0.199 0.000 0.871 52 V CB 1.624 33.514 31.823 0.110 0.000 0.988 52 V HN 0.441 nan 8.190 nan 0.000 0.432 53 L N 4.538 125.859 121.223 0.164 0.000 2.292 53 L HA 0.671 5.011 4.340 0.000 0.000 0.284 53 L C -0.032 176.887 176.870 0.083 0.000 1.065 53 L CA 0.683 55.604 54.840 0.134 0.000 0.806 53 L CB 1.561 43.690 42.059 0.118 0.000 1.175 53 L HN 0.869 nan 8.230 nan 0.000 0.431 54 T N 3.045 117.631 114.554 0.054 0.000 2.647 54 T HA 0.693 5.043 4.350 0.000 0.000 0.295 54 T C -1.162 173.487 174.700 -0.086 0.000 1.126 54 T CA -0.089 62.001 62.100 -0.016 0.000 1.040 54 T CB 1.613 70.461 68.868 -0.033 0.000 1.472 54 T HN 0.733 nan 8.240 nan 0.000 0.500 55 A N 0.626 123.334 122.820 -0.186 0.000 2.301 55 A HA 0.731 5.051 4.320 0.000 0.000 0.312 55 A C 1.441 178.768 177.584 -0.427 0.000 1.182 55 A CA 0.223 52.068 52.037 -0.320 0.000 0.826 55 A CB 0.422 19.166 19.000 -0.427 0.000 1.134 55 A HN 1.157 nan 8.150 nan 0.000 0.501 56 A N 1.587 124.069 122.820 -0.563 0.000 1.917 56 A HA -0.216 4.104 4.320 0.000 0.000 0.219 56 A C 1.818 178.999 177.584 -0.673 0.000 1.182 56 A CA 1.961 53.572 52.037 -0.708 0.000 0.633 56 A CB -1.181 17.081 19.000 -1.230 0.000 0.819 56 A HN 1.141 nan 8.150 nan 0.000 0.448 57 H N -1.733 116.902 119.070 -0.726 0.000 2.541 57 H HA -0.101 4.455 4.556 0.000 0.000 0.289 57 H C 1.765 177.074 175.328 -0.032 0.000 1.054 57 H CA 1.326 57.263 56.048 -0.186 0.000 1.250 57 H CB -0.681 29.083 29.762 0.003 0.000 1.369 57 H HN 0.449 nan 8.280 nan 0.000 0.578 58 c N 1.283 119.694 118.600 -0.315 0.000 2.464 58 c HA 0.143 4.713 4.570 0.000 0.000 0.278 58 c C 1.493 175.647 174.090 0.107 0.000 1.375 58 c CA 0.297 56.603 56.329 -0.040 0.000 1.761 58 c CB -0.373 42.095 42.510 -0.069 0.000 1.944 58 c HN 0.547 nan 8.230 nan 0.000 0.509 59 V N -1.731 118.199 119.914 0.026 0.000 3.126 59 V HA 0.531 4.651 4.120 0.000 0.000 0.314 59 V C -0.690 175.437 176.094 0.054 0.000 1.138 59 V CA -0.926 61.407 62.300 0.055 0.000 1.034 59 V CB 0.896 32.767 31.823 0.081 0.000 1.075 59 V HN 0.087 nan 8.190 nan 0.000 0.442 60 D N 0.685 121.096 120.400 0.018 0.000 2.923 60 D HA -0.086 4.554 4.640 0.000 0.000 0.220 60 D C 1.149 177.475 176.300 0.043 0.000 1.099 60 D CA 0.854 54.871 54.000 0.028 0.000 0.807 60 D CB 0.422 41.237 40.800 0.025 0.000 1.155 60 D HN 0.625 nan 8.370 nan 0.000 0.524 61 L N 3.730 124.977 121.223 0.040 0.000 2.089 61 L HA -0.291 4.049 4.340 0.000 0.000 0.213 61 L C 2.407 179.312 176.870 0.058 0.000 1.079 61 L CA 1.586 56.452 54.840 0.044 0.000 0.758 61 L CB -0.547 41.526 42.059 0.023 0.000 0.891 61 L HN 0.616 nan 8.230 nan 0.000 0.433 62 A N -0.195 122.656 122.820 0.052 0.000 2.024 62 A HA -0.132 4.188 4.320 0.000 0.000 0.220 62 A C 2.307 179.976 177.584 0.142 0.000 1.164 62 A CA 1.652 53.728 52.037 0.065 0.000 0.643 62 A CB -0.518 18.503 19.000 0.036 0.000 0.806 62 A HN 0.437 nan 8.150 nan 0.000 0.451 63 A N -1.776 121.135 122.820 0.151 0.000 2.251 63 A HA 0.474 4.794 4.320 0.000 0.000 0.209 63 A C 0.549 178.356 177.584 0.372 0.000 1.187 63 A CA 0.181 52.358 52.037 0.232 0.000 0.823 63 A CB -0.276 18.788 19.000 0.107 0.000 0.846 63 A HN 0.537 nan 8.150 nan 0.000 0.486 64 L N 0.407 121.805 121.223 0.290 0.000 2.329 64 L HA 0.638 4.978 4.340 0.000 0.000 0.279 64 L C -0.578 176.372 176.870 0.133 0.000 1.014 64 L CA -0.442 54.572 54.840 0.291 0.000 0.814 64 L CB 1.324 43.505 42.059 0.204 0.000 1.257 64 L HN 0.161 nan 8.230 nan 0.000 0.424 65 R N 3.645 124.195 120.500 0.083 0.000 2.771 65 R HA 0.708 5.048 4.340 0.000 0.000 0.274 65 R C -1.670 174.581 176.300 -0.082 0.000 0.987 65 R CA -0.893 55.110 56.100 -0.161 0.000 0.908 65 R CB 2.188 32.144 30.300 -0.574 0.000 1.213 65 R HN 0.436 nan 8.270 nan 0.000 0.468 66 V N 2.210 122.057 119.914 -0.111 0.000 2.448 66 V HA 0.246 4.366 4.120 0.000 0.000 0.295 66 V C -0.322 175.720 176.094 -0.088 0.000 1.025 66 V CA -0.777 61.475 62.300 -0.079 0.000 0.859 66 V CB 1.683 33.475 31.823 -0.052 0.000 0.988 66 V HN 0.592 nan 8.190 nan 0.000 0.431 67 Q N 4.196 123.951 119.800 -0.074 0.000 2.307 67 Q HA 0.606 4.946 4.340 0.000 0.000 0.262 67 Q C -1.034 174.956 176.000 -0.018 0.000 0.961 67 Q CA -0.163 55.599 55.803 -0.070 0.000 0.882 67 Q CB 1.525 30.195 28.738 -0.114 0.000 1.264 67 Q HN 0.701 nan 8.270 nan 0.000 0.446 68 L N 2.268 123.489 121.223 -0.003 0.000 2.479 68 L HA 0.423 4.763 4.340 0.000 0.000 0.248 68 L C 0.322 177.224 176.870 0.054 0.000 1.205 68 L CA -0.884 53.971 54.840 0.025 0.000 0.817 68 L CB 0.386 42.449 42.059 0.008 0.000 1.162 68 L HN 0.713 nan 8.230 nan 0.000 0.486 69 R N 1.728 122.242 120.500 0.023 0.000 2.584 69 R HA -0.117 4.223 4.340 0.000 0.000 0.315 69 R C -0.641 175.696 176.300 0.063 0.000 0.863 69 R CA 0.880 56.982 56.100 0.003 0.000 1.139 69 R CB -0.183 29.972 30.300 -0.242 0.000 0.880 69 R HN 0.529 nan 8.270 nan 0.000 0.413 70 E N 2.163 122.496 120.200 0.222 0.000 2.288 70 E HA 0.117 4.467 4.350 0.000 0.000 0.268 70 E C -0.302 176.447 176.600 0.248 0.000 0.885 70 E CA -0.782 55.777 56.400 0.265 0.000 0.767 70 E CB 1.580 31.412 29.700 0.220 0.000 1.220 70 E HN 0.596 nan 8.360 nan 0.000 0.427 71 Q N 0.877 120.713 119.800 0.061 0.000 2.163 71 Q HA 0.025 4.365 4.340 0.000 0.000 0.198 71 Q C -0.235 175.586 176.000 -0.298 0.000 0.954 71 Q CA 1.218 56.913 55.803 -0.181 0.000 0.851 71 Q CB 0.270 28.787 28.738 -0.369 0.000 0.928 71 Q HN 0.509 nan 8.270 nan 0.000 0.459 72 H N -0.625 118.435 119.070 -0.016 0.000 2.823 72 H HA 0.250 4.806 4.556 0.000 0.000 0.332 72 H C -0.956 174.455 175.328 0.137 0.000 0.980 72 H CA -0.878 55.216 56.048 0.077 0.000 1.286 72 H CB 1.338 31.064 29.762 -0.061 0.000 1.541 72 H HN -0.005 nan 8.280 nan 0.000 0.521 73 L N 3.637 124.887 121.223 0.045 0.000 2.593 73 L HA -0.226 4.114 4.340 0.000 0.000 0.287 73 L C 0.081 176.815 176.870 -0.226 0.000 1.243 73 L CA 1.108 55.633 54.840 -0.525 0.000 0.890 73 L CB -0.389 41.023 42.059 -1.078 0.000 1.134 73 L HN 0.835 nan 8.230 nan 0.000 0.502 74 Y N 0.860 121.189 120.300 0.049 0.000 3.694 74 Y HA -0.410 4.140 4.550 0.000 0.000 0.400 74 Y C 0.625 176.614 175.900 0.148 0.000 1.200 74 Y CA 1.327 59.485 58.100 0.096 0.000 2.245 74 Y CB -2.868 35.640 38.460 0.081 0.000 0.883 74 Y HN 0.685 nan 8.280 nan 0.000 0.478 80 D N 1.427 121.754 120.400 -0.120 0.000 2.449 80 D HA 0.038 4.678 4.640 0.000 0.000 0.236 80 D C 0.005 176.259 176.300 -0.076 0.000 1.149 80 D CA 0.680 54.644 54.000 -0.059 0.000 0.878 80 D CB 0.810 41.618 40.800 0.013 0.000 1.198 80 D HN 0.248 nan 8.370 nan 0.000 0.446 81 Q N 1.237 120.991 119.800 -0.078 0.000 3.662 81 Q HA 0.256 4.596 4.340 0.000 0.000 0.237 81 Q C -0.991 174.944 176.000 -0.108 0.000 0.895 81 Q CA -0.274 55.481 55.803 -0.081 0.000 0.767 81 Q CB 0.246 28.951 28.738 -0.055 0.000 1.469 81 Q HN 0.371 nan 8.270 nan 0.000 0.424 82 L N 2.109 123.233 121.223 -0.166 0.000 2.490 82 L HA 0.199 4.539 4.340 0.000 0.000 0.274 82 L C -0.268 176.479 176.870 -0.205 0.000 1.201 82 L CA 0.321 55.016 54.840 -0.240 0.000 0.869 82 L CB 0.181 41.963 42.059 -0.461 0.000 1.123 82 L HN 0.374 nan 8.230 nan 0.000 0.484 83 L N 4.931 126.047 121.223 -0.179 0.000 2.333 83 L HA 0.480 4.820 4.340 0.000 0.000 0.280 83 L C -2.124 174.660 176.870 -0.144 0.000 1.004 83 L CA -2.094 52.663 54.840 -0.138 0.000 0.820 83 L CB 1.871 43.873 42.059 -0.094 0.000 1.247 83 L HN 0.382 nan 8.230 nan 0.000 0.416 84 P HA 0.083 nan 4.420 nan 0.000 0.269 84 P C -0.756 176.488 177.300 -0.092 0.000 1.215 84 P CA -0.182 62.851 63.100 -0.112 0.000 0.780 84 P CB 1.274 32.917 31.700 -0.094 0.000 0.898 85 V N 1.841 121.712 119.914 -0.071 0.000 2.513 85 V HA 0.175 4.295 4.120 0.000 0.000 0.299 85 V C 1.504 177.556 176.094 -0.070 0.000 1.035 85 V CA 0.101 62.357 62.300 -0.073 0.000 0.889 85 V CB 1.405 33.205 31.823 -0.038 0.000 0.988 85 V HN 0.731 nan 8.190 nan 0.000 0.440 86 S N 4.166 119.803 115.700 -0.105 0.000 2.475 86 S HA 0.305 4.775 4.470 0.000 0.000 0.224 86 S C 0.730 175.290 174.600 -0.066 0.000 1.042 86 S CA -0.104 58.045 58.200 -0.086 0.000 0.935 86 S CB 0.300 63.435 63.200 -0.109 0.000 0.801 86 S HN 0.651 nan 8.310 nan 0.000 0.509 87 R N -0.045 120.402 120.500 -0.088 0.000 2.651 87 R HA 0.604 4.944 4.340 0.000 0.000 0.278 87 R C -1.730 174.568 176.300 -0.004 0.000 1.010 87 R CA -0.470 55.610 56.100 -0.034 0.000 0.896 87 R CB 1.962 32.249 30.300 -0.020 0.000 1.211 87 R HN 0.236 nan 8.270 nan 0.000 0.456 88 I N 4.503 125.091 120.570 0.031 0.000 2.382 88 I HA 0.401 4.571 4.170 0.000 0.000 0.286 88 I C -0.453 175.700 176.117 0.059 0.000 1.002 88 I CA -0.530 60.803 61.300 0.056 0.000 1.135 88 I CB 1.590 39.627 38.000 0.061 0.000 1.288 88 I HN 0.411 nan 8.210 nan 0.000 0.448 89 I N 7.297 127.903 120.570 0.061 0.000 2.390 89 I HA 0.338 4.508 4.170 0.000 0.000 0.283 89 I C -0.534 175.706 176.117 0.206 0.000 1.016 89 I CA -0.702 60.609 61.300 0.018 0.000 1.151 89 I CB 1.701 39.507 38.000 -0.322 0.000 1.293 89 I HN 0.176 nan 8.210 nan 0.000 0.458 90 V N 5.115 125.167 119.914 0.230 0.000 2.427 90 V HA 0.235 4.355 4.120 0.000 0.000 0.286 90 V C 0.425 176.685 176.094 0.276 0.000 1.034 90 V CA -0.764 61.679 62.300 0.238 0.000 0.893 90 V CB 1.451 33.367 31.823 0.154 0.000 0.982 90 V HN 0.588 nan 8.190 nan 0.000 0.452 91 H N 8.198 127.172 119.070 -0.161 0.000 3.070 91 H HA 0.039 4.595 4.556 0.000 0.000 0.313 91 H C -1.433 173.862 175.328 -0.055 0.000 0.997 91 H CA -1.068 54.687 56.048 -0.489 0.000 1.438 91 H CB 1.688 30.758 29.762 -1.153 0.000 1.455 91 H HN 0.416 nan 8.280 nan 0.000 0.575 92 P HA -0.140 nan 4.420 nan 0.000 0.220 92 P C 0.703 178.136 177.300 0.221 0.000 1.148 92 P CA 1.165 64.360 63.100 0.159 0.000 0.803 92 P CB 0.277 32.043 31.700 0.109 0.000 0.782 93 Q N -1.605 118.430 119.800 0.392 0.000 2.482 93 Q HA 0.038 4.378 4.340 0.000 0.000 0.209 93 Q C 0.295 176.401 176.000 0.176 0.000 0.961 93 Q CA -0.139 55.822 55.803 0.262 0.000 0.945 93 Q CB -0.299 28.606 28.738 0.279 0.000 1.012 93 Q HN 0.244 nan 8.270 nan 0.000 0.515 94 F N -0.150 119.833 119.950 0.056 0.000 2.410 94 F HA 0.119 4.646 4.527 0.000 0.000 0.348 94 F C 0.205 176.068 175.800 0.106 0.000 1.106 94 F CA -0.396 57.608 58.000 0.005 0.000 1.163 94 F CB 0.609 39.572 39.000 -0.061 0.000 1.129 94 F HN -0.085 nan 8.300 nan 0.000 0.516 95 Y N 2.789 122.315 120.300 -1.289 0.000 2.713 95 Y HA 0.212 4.762 4.550 0.000 0.000 0.265 95 Y C -0.045 175.057 175.900 -1.331 0.000 1.177 95 Y CA 0.892 58.346 58.100 -1.077 0.000 1.144 95 Y CB 0.236 38.411 38.460 -0.473 0.000 1.360 95 Y HN 0.604 nan 8.280 nan 0.000 0.491 96 T N -1.955 111.916 114.554 -1.138 0.000 2.868 96 T HA 0.630 4.980 4.350 0.000 0.000 0.306 96 T C 0.689 175.267 174.700 -0.204 0.000 1.224 96 T CA -0.285 61.430 62.100 -0.642 0.000 1.012 96 T CB 1.426 70.022 68.868 -0.453 0.000 1.221 96 T HN 0.213 nan 8.240 nan 0.000 0.499 97 A N 0.548 123.296 122.820 -0.120 0.000 2.015 97 A HA 0.024 4.344 4.320 0.000 0.000 0.219 97 A C 2.082 179.208 177.584 -0.763 0.000 1.163 97 A CA 1.417 53.298 52.037 -0.260 0.000 0.646 97 A CB -0.894 17.886 19.000 -0.366 0.000 0.806 97 A HN 0.792 nan 8.150 nan 0.000 0.448 98 Q N -0.257 118.992 119.800 -0.918 0.000 2.172 98 Q HA 0.083 4.423 4.340 0.000 0.000 0.200 98 Q C 1.753 177.523 176.000 -0.383 0.000 0.964 98 Q CA 1.219 56.449 55.803 -0.955 0.000 0.855 98 Q CB -0.340 27.928 28.738 -0.782 0.000 0.918 98 Q HN 0.754 nan 8.270 nan 0.000 0.444 99 I N -0.881 119.527 120.570 -0.271 0.000 2.500 99 I HA 0.035 4.205 4.170 0.000 0.000 0.252 99 I C 1.092 177.168 176.117 -0.068 0.000 1.142 99 I CA 0.689 61.908 61.300 -0.135 0.000 1.451 99 I CB -0.180 37.750 38.000 -0.116 0.000 1.093 99 I HN 0.303 nan 8.210 nan 0.000 0.430 100 G N -0.105 108.670 108.800 -0.042 0.000 2.466 100 G HA2 0.136 4.096 3.960 0.000 0.000 0.316 100 G HA3 0.136 4.096 3.960 0.000 0.000 0.316 100 G C 0.313 175.253 174.900 0.067 0.000 1.270 100 G CA -0.472 44.644 45.100 0.026 0.000 0.982 100 G HN 0.962 nan 8.290 nan 0.000 0.506 101 A N -1.347 121.427 122.820 -0.076 0.000 2.872 101 A HA -0.087 4.233 4.320 0.000 0.000 0.273 101 A C 0.652 178.003 177.584 -0.389 0.000 1.442 101 A CA 2.117 53.903 52.037 -0.418 0.000 0.801 101 A CB -1.675 17.143 19.000 -0.302 0.000 1.031 101 A HN 2.299 nan 8.150 nan 0.000 0.582 102 D N 0.053 120.283 120.400 -0.284 0.000 2.551 102 D HA 0.514 5.154 4.640 0.000 0.000 0.223 102 D C -0.196 175.817 176.300 -0.478 0.000 1.144 102 D CA 0.614 54.355 54.000 -0.433 0.000 1.025 102 D CB -0.407 40.316 40.800 -0.129 0.000 1.085 102 D HN 0.706 nan 8.370 nan 0.000 0.506 103 I N 0.877 121.099 120.570 -0.581 0.000 2.775 103 I HA 0.675 4.845 4.170 0.000 0.000 0.295 103 I C -1.756 174.198 176.117 -0.271 0.000 1.287 103 I CA -0.526 60.528 61.300 -0.410 0.000 1.029 103 I CB 1.719 39.404 38.000 -0.524 0.000 1.282 103 I HN 0.243 nan 8.210 nan 0.000 0.426 104 A N 6.730 129.544 122.820 -0.010 0.000 2.602 104 A HA 0.881 5.201 4.320 0.000 0.000 0.290 104 A C -2.182 175.552 177.584 0.250 0.000 1.114 104 A CA -0.597 51.552 52.037 0.188 0.000 0.683 104 A CB 1.795 20.818 19.000 0.037 0.000 1.281 104 A HN 0.618 nan 8.150 nan 0.000 0.416 105 L N 0.509 121.877 121.223 0.241 0.000 2.408 105 L HA 0.578 4.918 4.340 0.000 0.000 0.268 105 L C -1.245 175.759 176.870 0.224 0.000 0.986 105 L CA -0.428 54.540 54.840 0.214 0.000 0.820 105 L CB 1.968 44.078 42.059 0.084 0.000 1.303 105 L HN 0.601 nan 8.230 nan 0.000 0.411 106 L N 2.625 123.986 121.223 0.230 0.000 2.325 106 L HA 0.472 4.812 4.340 0.000 0.000 0.281 106 L C -0.226 176.624 176.870 -0.034 0.000 1.004 106 L CA -0.412 54.488 54.840 0.100 0.000 0.823 106 L CB 2.000 44.092 42.059 0.054 0.000 1.236 106 L HN 0.600 nan 8.230 nan 0.000 0.415 107 E N 4.139 124.178 120.200 -0.268 0.000 2.130 107 E HA 0.388 4.738 4.350 0.000 0.000 0.284 107 E C -0.938 175.411 176.600 -0.418 0.000 1.018 107 E CA -0.659 55.289 56.400 -0.754 0.000 0.817 107 E CB 0.983 30.124 29.700 -0.931 0.000 1.078 107 E HN 0.471 nan 8.360 nan 0.000 0.396 108 L N 4.216 125.208 121.223 -0.384 0.000 2.397 108 L HA 0.122 4.462 4.340 0.000 0.000 0.271 108 L C 1.533 178.280 176.870 -0.205 0.000 1.148 108 L CA -0.099 54.611 54.840 -0.216 0.000 0.825 108 L CB 0.618 42.587 42.059 -0.151 0.000 1.117 108 L HN 0.716 nan 8.230 nan 0.000 0.456 109 E N 0.783 120.899 120.200 -0.139 0.000 2.209 109 E HA -0.172 4.178 4.350 0.000 0.000 0.196 109 E C -0.036 176.507 176.600 -0.094 0.000 0.993 109 E CA 1.258 57.592 56.400 -0.110 0.000 0.819 109 E CB 0.310 29.961 29.700 -0.081 0.000 0.745 109 E HN 0.478 nan 8.360 nan 0.000 0.477 110 E N -0.717 119.430 120.200 -0.089 0.000 2.314 110 E HA 0.227 4.577 4.350 0.000 0.000 0.272 110 E C -2.705 173.863 176.600 -0.053 0.000 0.884 110 E CA -2.476 53.887 56.400 -0.061 0.000 0.753 110 E CB 1.888 31.561 29.700 -0.045 0.000 1.213 110 E HN -0.176 nan 8.360 nan 0.000 0.432 111 P HA 0.067 nan 4.420 nan 0.000 0.276 111 P C -0.314 176.983 177.300 -0.006 0.000 1.243 111 P CA -0.245 62.853 63.100 -0.004 0.000 0.768 111 P CB 0.688 32.401 31.700 0.022 0.000 0.856 112 V N 5.242 125.156 119.914 0.000 0.000 2.740 112 V HA -0.021 4.099 4.120 0.000 0.000 0.303 112 V C 1.249 177.350 176.094 0.012 0.000 1.054 112 V CA 0.100 62.404 62.300 0.007 0.000 1.106 112 V CB -0.030 31.807 31.823 0.023 0.000 0.957 112 V HN 0.465 nan 8.190 nan 0.000 0.486 113 K N 5.093 125.503 120.400 0.016 0.000 2.262 113 K HA 0.255 4.575 4.320 0.000 0.000 0.288 113 K C -0.372 176.251 176.600 0.038 0.000 1.090 113 K CA -0.245 56.055 56.287 0.021 0.000 0.918 113 K CB 0.435 32.946 32.500 0.019 0.000 1.139 113 K HN 0.535 nan 8.250 nan 0.000 0.462 114 V N 0.471 120.412 119.914 0.045 0.000 2.740 114 V HA 0.233 4.353 4.120 0.000 0.000 0.303 114 V C 0.755 176.896 176.094 0.078 0.000 1.054 114 V CA -0.461 61.887 62.300 0.080 0.000 1.106 114 V CB 0.689 32.568 31.823 0.093 0.000 0.957 114 V HN 0.862 nan 8.190 nan 0.000 0.486 115 S N 1.868 117.636 115.700 0.112 0.000 2.971 115 S HA 0.492 4.962 4.470 0.000 0.000 0.320 115 S C 1.014 175.701 174.600 0.145 0.000 1.111 115 S CA 0.153 58.413 58.200 0.101 0.000 0.870 115 S CB 1.146 64.408 63.200 0.102 0.000 1.331 115 S HN 0.911 nan 8.310 nan 0.000 0.635 116 S N -1.120 114.659 115.700 0.131 0.000 2.425 116 S HA -0.006 4.464 4.470 0.000 0.000 0.225 116 S C 1.533 176.276 174.600 0.238 0.000 1.024 116 S CA 0.824 59.114 58.200 0.150 0.000 0.951 116 S CB -0.854 62.393 63.200 0.078 0.000 0.796 116 S HN 0.736 nan 8.310 nan 0.000 0.498 117 H N -0.526 118.584 119.070 0.066 0.000 2.482 117 H HA 0.253 4.809 4.556 0.000 0.000 0.286 117 H C 0.059 175.377 175.328 -0.015 0.000 1.017 117 H CA 1.165 57.216 56.048 0.005 0.000 1.322 117 H CB 0.498 30.257 29.762 -0.005 0.000 1.426 117 H HN 0.273 nan 8.280 nan 0.000 0.546 118 V N 2.178 122.114 119.914 0.037 0.000 2.532 118 V HA 0.346 4.466 4.120 0.000 0.000 0.294 118 V C -1.530 174.618 176.094 0.089 0.000 1.036 118 V CA -0.539 61.724 62.300 -0.061 0.000 0.876 118 V CB 1.338 33.130 31.823 -0.052 0.000 1.012 118 V HN 0.613 nan 8.190 nan 0.000 0.432 119 H N 1.923 121.032 119.070 0.065 0.000 2.933 119 H HA 0.787 5.343 4.556 0.000 0.000 0.310 119 H C -0.071 175.396 175.328 0.232 0.000 1.351 119 H CA -0.256 55.867 56.048 0.126 0.000 1.137 119 H CB 1.270 31.103 29.762 0.119 0.000 1.853 119 H HN 0.637 nan 8.280 nan 0.000 0.539 120 T N -0.720 114.051 114.554 0.361 0.000 2.860 120 T HA 0.358 4.708 4.350 0.000 0.000 0.299 120 T C 0.047 174.951 174.700 0.340 0.000 1.045 120 T CA -0.236 62.044 62.100 0.302 0.000 1.071 120 T CB 0.984 69.984 68.868 0.220 0.000 0.985 120 T HN 0.648 nan 8.240 nan 0.000 0.537 121 V N 1.750 121.728 119.914 0.105 0.000 2.732 121 V HA 0.561 4.681 4.120 0.000 0.000 0.310 121 V C 0.205 176.225 176.094 -0.123 0.000 1.053 121 V CA -0.589 61.529 62.300 -0.304 0.000 0.957 121 V CB 1.914 33.065 31.823 -1.120 0.000 1.018 121 V HN 1.218 nan 8.190 nan 0.000 0.452 122 T N 7.271 121.760 114.554 -0.109 0.000 2.869 122 T HA 0.424 4.774 4.350 0.000 0.000 0.295 122 T C -0.038 174.666 174.700 0.007 0.000 0.987 122 T CA -0.145 61.959 62.100 0.006 0.000 1.109 122 T CB 0.540 69.437 68.868 0.049 0.000 0.932 122 T HN 0.528 nan 8.240 nan 0.000 0.518 123 L N 5.082 126.343 121.223 0.063 0.000 2.375 123 L HA 0.408 4.748 4.340 0.000 0.000 0.271 123 L C -1.667 175.273 176.870 0.116 0.000 1.107 123 L CA -2.059 52.834 54.840 0.087 0.000 0.806 123 L CB 0.708 42.839 42.059 0.119 0.000 1.146 123 L HN 0.417 nan 8.230 nan 0.000 0.447 124 P HA 0.316 nan 4.420 nan 0.000 0.278 124 P C -2.718 174.648 177.300 0.110 0.000 1.258 124 P CA -1.787 61.411 63.100 0.164 0.000 0.811 124 P CB 0.279 32.167 31.700 0.313 0.000 1.063 125 P HA 0.121 nan 4.420 nan 0.000 0.278 125 P C 0.594 177.910 177.300 0.027 0.000 1.238 125 P CA -0.229 62.892 63.100 0.035 0.000 0.794 125 P CB 0.654 32.351 31.700 -0.005 0.000 0.955 126 A N 2.565 125.403 122.820 0.030 0.000 2.042 126 A HA -0.185 4.135 4.320 0.000 0.000 0.222 126 A C 2.378 179.962 177.584 -0.002 0.000 1.167 126 A CA 2.095 54.143 52.037 0.018 0.000 0.649 126 A CB -1.350 17.651 19.000 0.002 0.000 0.809 126 A HN 0.575 nan 8.150 nan 0.000 0.457 127 S N -1.025 114.661 115.700 -0.024 0.000 2.470 127 S HA 0.023 4.493 4.470 0.000 0.000 0.225 127 S C 0.782 175.331 174.600 -0.084 0.000 1.006 127 S CA 0.219 58.392 58.200 -0.044 0.000 0.934 127 S CB -0.219 62.952 63.200 -0.049 0.000 0.778 127 S HN 0.599 nan 8.310 nan 0.000 0.517 128 E N 1.722 121.842 120.200 -0.133 0.000 2.383 128 E HA 0.055 4.405 4.350 0.000 0.000 0.257 128 E C 0.603 177.036 176.600 -0.278 0.000 1.079 128 E CA 0.450 56.654 56.400 -0.325 0.000 0.934 128 E CB 0.468 29.845 29.700 -0.538 0.000 0.978 128 E HN 0.080 nan 8.360 nan 0.000 0.462 129 T N 4.475 118.889 114.554 -0.234 0.000 3.051 129 T HA 0.051 4.401 4.350 0.000 0.000 0.255 129 T C -0.254 174.501 174.700 0.092 0.000 1.085 129 T CA 0.036 62.113 62.100 -0.039 0.000 1.109 129 T CB -0.334 68.522 68.868 -0.020 0.000 0.921 129 T HN 0.582 nan 8.240 nan 0.000 0.488 130 F N 1.629 121.579 119.950 0.001 0.000 2.576 130 F HA -0.137 4.390 4.527 0.000 0.000 0.316 130 F C -2.080 173.714 175.800 -0.010 0.000 1.063 130 F CA -0.980 57.017 58.000 -0.005 0.000 1.093 130 F CB -1.706 37.289 39.000 -0.009 0.000 1.399 130 F HN 0.144 nan 8.300 nan 0.000 0.819 131 P HA 0.257 nan 4.420 nan 0.000 0.276 131 P C -2.466 174.869 177.300 0.059 0.000 1.261 131 P CA -1.493 61.643 63.100 0.059 0.000 0.800 131 P CB 0.432 32.142 31.700 0.018 0.000 1.066 132 P HA 0.116 nan 4.420 nan 0.000 0.264 132 P C 0.902 178.216 177.300 0.022 0.000 1.193 132 P CA 1.243 64.358 63.100 0.026 0.000 0.763 132 P CB -0.308 31.404 31.700 0.019 0.000 0.810 133 G N 1.558 110.370 108.800 0.019 0.000 2.192 133 G HA2 -0.206 3.754 3.960 0.000 0.000 0.193 133 G HA3 -0.206 3.754 3.960 0.000 0.000 0.193 133 G C -0.026 174.893 174.900 0.031 0.000 0.999 133 G CA -0.381 44.730 45.100 0.018 0.000 0.659 133 G HN 0.501 nan 8.290 nan 0.000 0.503 134 M N 2.730 122.360 119.600 0.050 0.000 2.211 134 M HA 0.547 5.027 4.480 0.000 0.000 0.356 134 M C -2.030 174.319 176.300 0.080 0.000 1.216 134 M CA -2.356 52.993 55.300 0.082 0.000 1.134 134 M CB 0.783 33.474 32.600 0.151 0.000 1.564 134 M HN 0.006 nan 8.290 nan 0.000 0.463 135 P HA 0.264 nan 4.420 nan 0.000 0.280 135 P C -1.470 176.003 177.300 0.288 0.000 1.300 135 P CA -0.334 62.866 63.100 0.167 0.000 0.785 135 P CB 0.008 31.849 31.700 0.235 0.000 0.874 136 c N 3.628 122.305 118.600 0.127 0.000 2.712 136 c HA 0.662 5.232 4.570 0.000 0.000 0.308 136 c C -0.779 173.270 174.090 -0.068 0.000 1.201 136 c CA -0.500 55.947 56.329 0.196 0.000 1.554 136 c CB 1.029 43.532 42.510 -0.011 0.000 2.117 136 c HN 0.549 nan 8.230 nan 0.000 0.480 137 W N 0.902 122.216 121.300 0.023 0.000 2.819 137 W HA 0.670 5.330 4.660 -0.000 0.000 0.337 137 W C -0.817 175.498 176.519 -0.341 0.000 1.077 137 W CA -0.713 56.521 57.345 -0.184 0.000 1.226 137 W CB 1.192 30.466 29.460 -0.311 0.000 1.419 137 W HN 0.480 nan 8.180 nan 0.000 0.502 138 V N 1.999 121.843 119.914 -0.117 0.000 2.435 138 V HA 0.776 4.896 4.120 0.000 0.000 0.290 138 V C 0.115 176.056 176.094 -0.256 0.000 1.030 138 V CA -0.846 61.377 62.300 -0.129 0.000 0.881 138 V CB 0.865 32.698 31.823 0.016 0.000 0.983 138 V HN 0.582 nan 8.190 nan 0.000 0.445 139 T N 0.624 114.968 114.554 -0.351 0.000 2.924 139 T HA 0.984 5.334 4.350 0.000 0.000 0.291 139 T C -0.010 174.475 174.700 -0.358 0.000 1.045 139 T CA -0.187 61.621 62.100 -0.486 0.000 1.015 139 T CB 2.068 70.434 68.868 -0.836 0.000 1.103 139 T HN 1.607 nan 8.240 nan 0.000 0.496 140 G N -0.352 108.178 108.800 -0.451 0.000 2.324 140 G HA2 0.344 4.304 3.960 0.000 0.000 0.293 140 G HA3 0.344 4.304 3.960 0.000 0.000 0.293 140 G C -1.506 173.150 174.900 -0.406 0.000 1.297 140 G CA -0.854 43.999 45.100 -0.413 0.000 0.853 140 G HN 0.683 nan 8.290 nan 0.000 0.535 141 W N 1.283 122.516 121.300 -0.113 0.000 2.693 141 W HA 0.456 5.116 4.660 -0.000 0.000 0.415 141 W C 0.871 177.357 176.519 -0.056 0.000 0.932 141 W CA -0.228 57.025 57.345 -0.153 0.000 2.200 141 W CB 0.942 30.147 29.460 -0.425 0.000 1.188 141 W HN 0.827 nan 8.180 nan 0.000 0.665 142 G N 0.683 109.601 108.800 0.197 0.000 2.535 142 G HA2 0.130 4.090 3.960 0.000 0.000 0.282 142 G HA3 0.130 4.090 3.960 0.000 0.000 0.282 142 G C -0.243 174.755 174.900 0.162 0.000 1.350 142 G CA -0.383 44.836 45.100 0.199 0.000 1.039 142 G HN -0.182 nan 8.290 nan 0.000 0.509 143 D N -0.309 120.178 120.400 0.145 0.000 2.472 143 D HA 0.066 4.706 4.640 0.000 0.000 0.237 143 D C 1.662 178.017 176.300 0.091 0.000 1.141 143 D CA -0.044 54.028 54.000 0.121 0.000 0.875 143 D CB 1.646 42.508 40.800 0.103 0.000 1.192 143 D HN 0.213 nan 8.370 nan 0.000 0.450 144 V N -1.326 118.640 119.914 0.086 0.000 3.573 144 V HA 0.112 4.232 4.120 0.000 0.000 0.270 144 V C 0.421 176.544 176.094 0.048 0.000 1.221 144 V CA 0.606 62.944 62.300 0.064 0.000 1.163 144 V CB -0.239 31.623 31.823 0.065 0.000 0.847 144 V HN 0.420 nan 8.190 nan 0.000 0.468 145 D N -0.854 119.576 120.400 0.050 0.000 2.926 145 D HA 0.122 4.762 4.640 0.000 0.000 0.282 145 D C -1.246 175.078 176.300 0.041 0.000 1.201 145 D CA -0.617 53.406 54.000 0.038 0.000 0.735 145 D CB 0.976 41.795 40.800 0.031 0.000 1.257 145 D HN 0.125 nan 8.370 nan 0.000 0.428 146 N N 2.078 120.796 118.700 0.031 0.000 2.301 146 N HA 0.065 4.805 4.740 0.000 0.000 0.267 146 N C 0.183 175.716 175.510 0.038 0.000 1.304 146 N CA 0.957 54.026 53.050 0.032 0.000 0.851 146 N CB 0.118 38.618 38.487 0.022 0.000 1.070 146 N HN 0.515 nan 8.380 nan 0.000 0.483 150 R N 1.451 122.019 120.500 0.113 0.000 2.784 150 R HA 0.155 4.495 4.340 0.000 0.000 0.266 150 R C 0.665 177.071 176.300 0.176 0.000 1.044 150 R CA -0.400 55.794 56.100 0.157 0.000 1.151 150 R CB 0.226 30.638 30.300 0.186 0.000 1.037 150 R HN 0.424 nan 8.270 nan 0.000 0.478 151 L N 3.275 124.639 121.223 0.235 0.000 2.506 151 L HA 0.120 4.460 4.340 0.000 0.000 0.199 151 L C -1.021 176.029 176.870 0.300 0.000 1.178 151 L CA -0.429 54.565 54.840 0.257 0.000 0.868 151 L CB -0.598 41.658 42.059 0.329 0.000 1.451 151 L HN 0.533 nan 8.230 nan 0.000 0.526 152 P HA -0.222 nan 4.420 nan 0.000 0.273 152 P C -0.545 176.710 177.300 -0.074 0.000 1.435 152 P CA 0.415 63.280 63.100 -0.391 0.000 0.779 152 P CB -1.277 30.187 31.700 -0.393 0.000 1.564 153 F N -2.819 117.239 119.950 0.180 0.000 2.797 153 F HA -0.155 4.372 4.527 0.000 0.000 0.273 153 F C -1.614 174.420 175.800 0.390 0.000 1.020 153 F CA -0.714 57.431 58.000 0.241 0.000 0.961 153 F CB -2.603 36.496 39.000 0.164 0.000 1.020 153 F HN 0.227 nan 8.300 nan 0.000 0.840 154 P HA 0.303 nan 4.420 nan 0.000 0.277 154 P C -0.093 177.335 177.300 0.215 0.000 1.240 154 P CA -0.552 62.764 63.100 0.360 0.000 0.798 154 P CB 1.758 33.607 31.700 0.250 0.000 0.979 155 L N 2.993 124.196 121.223 -0.034 0.000 2.462 155 L HA 0.162 4.502 4.340 0.000 0.000 0.272 155 L C 0.310 176.991 176.870 -0.315 0.000 1.166 155 L CA 0.799 55.293 54.840 -0.576 0.000 0.880 155 L CB -0.407 41.277 42.059 -0.625 0.000 1.142 155 L HN 0.243 nan 8.230 nan 0.000 0.473 156 K N 4.592 124.800 120.400 -0.320 0.000 2.166 156 K HA 0.464 4.784 4.320 0.000 0.000 0.245 156 K C -0.966 175.529 176.600 -0.174 0.000 0.967 156 K CA -0.720 55.478 56.287 -0.148 0.000 0.863 156 K CB 1.935 34.395 32.500 -0.067 0.000 1.107 156 K HN 0.789 nan 8.250 nan 0.000 0.436 157 Q N -0.526 119.249 119.800 -0.040 0.000 2.421 157 Q HA 0.675 5.015 4.340 0.000 0.000 0.280 157 Q C -1.663 174.436 176.000 0.165 0.000 1.085 157 Q CA -0.968 54.841 55.803 0.010 0.000 0.807 157 Q CB 2.340 31.173 28.738 0.160 0.000 1.405 157 Q HN 0.284 nan 8.270 nan 0.000 0.419 158 V N 1.370 121.391 119.914 0.178 0.000 2.852 158 V HA 0.368 4.488 4.120 0.000 0.000 0.300 158 V C -1.477 174.488 176.094 -0.214 0.000 1.205 158 V CA -0.685 61.648 62.300 0.055 0.000 0.940 158 V CB 2.142 33.955 31.823 -0.016 0.000 1.047 158 V HN 0.831 nan 8.190 nan 0.000 0.429 159 K N 4.720 124.698 120.400 -0.703 0.000 2.276 159 K HA 0.593 4.913 4.320 0.000 0.000 0.283 159 K C -0.761 175.514 176.600 -0.542 0.000 1.044 159 K CA -0.162 55.407 56.287 -1.196 0.000 0.944 159 K CB 1.331 32.831 32.500 -1.666 0.000 1.012 159 K HN 0.796 nan 8.250 nan 0.000 0.472 160 V N 2.261 121.921 119.914 -0.423 0.000 2.656 160 V HA 0.552 4.672 4.120 0.000 0.000 0.307 160 V C -2.540 173.446 176.094 -0.181 0.000 1.051 160 V CA -2.455 59.706 62.300 -0.231 0.000 0.893 160 V CB 1.343 33.078 31.823 -0.146 0.000 0.999 160 V HN 0.677 nan 8.190 nan 0.000 0.426 161 P HA 0.463 nan 4.420 nan 0.000 0.281 161 P C -0.450 176.813 177.300 -0.062 0.000 1.252 161 P CA -0.104 62.947 63.100 -0.080 0.000 0.778 161 P CB 1.467 33.133 31.700 -0.056 0.000 0.895 162 I N 3.339 123.880 120.570 -0.049 0.000 2.662 162 I HA 0.355 4.525 4.170 0.000 0.000 0.291 162 I C 0.749 176.864 176.117 -0.004 0.000 1.046 162 I CA -0.390 60.888 61.300 -0.038 0.000 1.361 162 I CB 0.692 38.679 38.000 -0.021 0.000 1.429 162 I HN 0.329 nan 8.210 nan 0.000 0.558 163 M N 5.212 124.819 119.600 0.011 0.000 2.326 163 M HA 0.332 4.812 4.480 0.000 0.000 0.292 163 M C -0.781 175.546 176.300 0.045 0.000 1.081 163 M CA -0.687 54.632 55.300 0.031 0.000 0.919 163 M CB 1.560 34.181 32.600 0.036 0.000 1.634 163 M HN 0.470 nan 8.290 nan 0.000 0.451 164 E N 3.314 123.548 120.200 0.056 0.000 2.442 164 E HA -0.030 4.320 4.350 0.000 0.000 0.262 164 E C -0.009 176.648 176.600 0.095 0.000 1.004 164 E CA 0.615 57.055 56.400 0.067 0.000 0.928 164 E CB 0.570 30.300 29.700 0.051 0.000 0.937 164 E HN 0.942 nan 8.360 nan 0.000 0.446 165 N N 2.473 121.224 118.700 0.085 0.000 2.060 165 N HA -0.274 4.467 4.740 0.000 0.000 0.195 165 N C 1.748 177.331 175.510 0.121 0.000 1.028 165 N CA 1.412 54.510 53.050 0.080 0.000 0.861 165 N CB -0.325 38.202 38.487 0.067 0.000 1.029 165 N HN 0.605 nan 8.380 nan 0.000 0.428 166 H N 1.507 120.588 119.070 0.019 0.000 2.353 166 H HA -0.048 4.508 4.556 0.000 0.000 0.300 166 H C 2.060 177.404 175.328 0.027 0.000 1.090 166 H CA 1.019 57.080 56.048 0.022 0.000 1.327 166 H CB -0.324 29.451 29.762 0.022 0.000 1.383 166 H HN 0.128 nan 8.280 nan 0.000 0.508 167 I N 0.939 121.701 120.570 0.319 0.000 2.202 167 I HA -0.223 3.947 4.170 0.000 0.000 0.242 167 I C 3.242 179.390 176.117 0.051 0.000 1.091 167 I CA 0.928 62.300 61.300 0.120 0.000 1.368 167 I CB -1.473 36.643 38.000 0.194 0.000 1.058 167 I HN 0.425 nan 8.210 nan 0.000 0.410 168 c N 1.072 119.719 118.600 0.079 0.000 2.413 168 c HA -0.240 4.330 4.570 0.000 0.000 0.276 168 c C 2.698 176.846 174.090 0.097 0.000 1.248 168 c CA 1.747 58.128 56.329 0.087 0.000 1.742 168 c CB -1.062 41.478 42.510 0.049 0.000 2.017 168 c HN 0.587 nan 8.230 nan 0.000 0.481 169 D N 0.433 120.848 120.400 0.026 0.000 2.092 169 D HA -0.099 4.541 4.640 0.000 0.000 0.193 169 D C 2.236 178.564 176.300 0.047 0.000 0.994 169 D CA 2.223 56.230 54.000 0.012 0.000 0.828 169 D CB -0.300 40.495 40.800 -0.009 0.000 0.963 169 D HN 0.543 nan 8.370 nan 0.000 0.450 170 A N -0.025 122.780 122.820 -0.025 0.000 1.972 170 A HA -0.163 4.157 4.320 0.000 0.000 0.219 170 A C 2.169 179.764 177.584 0.019 0.000 1.169 170 A CA 1.726 53.741 52.037 -0.037 0.000 0.635 170 A CB -0.601 18.318 19.000 -0.136 0.000 0.810 170 A HN 0.233 nan 8.150 nan 0.000 0.446 171 K N -1.742 118.687 120.400 0.049 0.000 2.063 171 K HA -0.159 4.161 4.320 0.000 0.000 0.208 171 K C 1.690 178.313 176.600 0.038 0.000 1.048 171 K CA 1.714 58.024 56.287 0.039 0.000 0.928 171 K CB -0.336 32.197 32.500 0.055 0.000 0.713 171 K HN 0.558 nan 8.250 nan 0.000 0.442 172 Y N 0.660 120.940 120.300 -0.034 0.000 2.113 172 Y HA -0.125 4.425 4.550 0.000 0.000 0.269 172 Y C 0.588 176.485 175.900 -0.004 0.000 1.098 172 Y CA 1.146 59.234 58.100 -0.020 0.000 1.083 172 Y CB -0.372 38.079 38.460 -0.015 0.000 0.997 172 Y HN -0.290 nan 8.280 nan 0.000 0.476 173 V N 1.914 121.839 119.914 0.018 0.000 3.790 173 V HA -0.323 3.797 4.120 0.000 0.000 0.528 173 V C -0.129 175.980 176.094 0.026 0.000 0.682 173 V CA -0.033 62.280 62.300 0.021 0.000 2.075 173 V CB -0.596 31.240 31.823 0.022 0.000 2.474 173 V HN 0.326 nan 8.190 nan 0.000 0.516 174 R N 4.868 125.383 120.500 0.025 0.000 2.401 174 R HA 0.385 4.725 4.340 0.000 0.000 0.299 174 R C 0.880 177.202 176.300 0.037 0.000 1.064 174 R CA -0.218 55.898 56.100 0.027 0.000 1.000 174 R CB 0.780 31.095 30.300 0.025 0.000 0.973 174 R HN 0.700 nan 8.270 nan 0.000 0.438 175 I N 1.745 122.342 120.570 0.045 0.000 2.947 175 I HA -0.026 4.144 4.170 0.000 0.000 0.263 175 I C 0.350 176.512 176.117 0.075 0.000 1.130 175 I CA 0.522 61.868 61.300 0.076 0.000 1.448 175 I CB 0.528 38.592 38.000 0.107 0.000 1.222 175 I HN 0.211 nan 8.210 nan 0.000 0.453 176 V N 2.811 122.712 119.914 -0.022 0.000 2.383 176 V HA 0.270 4.390 4.120 0.000 0.000 0.275 176 V C 0.022 176.117 176.094 0.003 0.000 1.036 176 V CA -0.421 61.843 62.300 -0.061 0.000 0.889 176 V CB 0.980 32.692 31.823 -0.184 0.000 0.985 176 V HN 0.204 nan 8.190 nan 0.000 0.459 177 R N 2.368 122.887 120.500 0.031 0.000 2.608 177 R HA 0.371 4.711 4.340 0.000 0.000 0.255 177 R C 0.731 177.013 176.300 -0.031 0.000 1.086 177 R CA -0.742 55.360 56.100 0.003 0.000 1.125 177 R CB 0.490 30.788 30.300 -0.004 0.000 1.193 177 R HN 0.555 nan 8.270 nan 0.000 0.553 178 D N 0.699 121.068 120.400 -0.052 0.000 2.218 178 D HA -0.153 4.487 4.640 0.000 0.000 0.204 178 D C 0.713 176.883 176.300 -0.216 0.000 0.976 178 D CA 1.338 55.302 54.000 -0.060 0.000 0.853 178 D CB -0.090 40.719 40.800 0.016 0.000 0.939 178 D HN 0.558 nan 8.370 nan 0.000 0.481 179 D N -0.547 119.580 120.400 -0.455 0.000 2.325 179 D HA -0.042 4.598 4.640 0.000 0.000 0.234 179 D C 0.432 176.653 176.300 -0.132 0.000 1.122 179 D CA 0.028 53.630 54.000 -0.663 0.000 0.850 179 D CB -0.228 39.977 40.800 -0.993 0.000 0.921 179 D HN 0.182 nan 8.370 nan 0.000 0.513 180 M N 0.066 119.638 119.600 -0.047 0.000 2.761 180 M HA 0.475 4.955 4.480 0.000 0.000 0.305 180 M C -1.105 175.220 176.300 0.042 0.000 1.235 180 M CA -1.274 54.049 55.300 0.037 0.000 0.850 180 M CB 2.929 35.562 32.600 0.055 0.000 1.744 180 M HN -0.152 nan 8.290 nan 0.000 0.480 181 L N 0.704 121.968 121.223 0.068 0.000 2.455 181 L HA 0.654 4.994 4.340 0.000 0.000 0.264 181 L C -1.918 175.004 176.870 0.087 0.000 0.968 181 L CA -0.455 54.418 54.840 0.056 0.000 0.827 181 L CB 1.562 43.639 42.059 0.029 0.000 1.317 181 L HN 0.857 nan 8.230 nan 0.000 0.407 182 c N 3.597 122.223 118.600 0.044 0.000 2.391 182 c HA 1.025 5.595 4.570 0.000 0.000 0.339 182 c C 0.401 174.517 174.090 0.043 0.000 1.205 182 c CA -0.039 56.329 56.329 0.066 0.000 1.937 182 c CB 0.712 43.236 42.510 0.022 0.000 2.341 182 c HN 1.114 nan 8.230 nan 0.000 0.516 183 A N 1.794 124.677 122.820 0.105 0.000 2.605 183 A HA 0.940 5.260 4.320 0.000 0.000 0.294 183 A C -0.420 177.215 177.584 0.085 0.000 1.062 183 A CA 0.354 52.405 52.037 0.024 0.000 0.682 183 A CB 0.898 19.800 19.000 -0.163 0.000 1.278 183 A HN 2.564 nan 8.150 nan 0.000 0.410 184 G N 0.564 109.371 108.800 0.013 0.000 2.541 184 G HA2 0.473 4.433 3.960 0.000 0.000 0.686 184 G HA3 0.473 4.433 3.960 0.000 0.000 0.686 184 G C -0.977 173.918 174.900 -0.008 0.000 1.286 184 G CA 0.269 45.373 45.100 0.006 0.000 0.894 184 G HN 2.525 nan 8.290 nan 0.000 0.575 185 N N -3.208 115.481 118.700 -0.019 0.000 3.418 185 N HA 0.658 5.398 4.740 0.000 0.000 0.316 185 N C 1.092 176.586 175.510 -0.026 0.000 1.601 185 N CA 0.571 53.607 53.050 -0.023 0.000 0.805 185 N CB 0.198 38.669 38.487 -0.027 0.000 1.873 185 N HN 1.223 nan 8.380 nan 0.000 0.615 186 T N -3.377 111.160 114.554 -0.028 0.000 3.163 186 T HA -0.026 4.324 4.350 0.000 0.000 0.260 186 T C 1.001 175.689 174.700 -0.020 0.000 1.156 186 T CA 1.055 63.139 62.100 -0.027 0.000 1.072 186 T CB -0.324 68.527 68.868 -0.028 0.000 0.937 186 T HN 0.722 nan 8.240 nan 0.000 0.528 187 R N 0.396 120.884 120.500 -0.020 0.000 2.541 187 R HA 0.281 4.621 4.340 0.000 0.000 0.332 187 R C -0.423 175.866 176.300 -0.018 0.000 0.951 187 R CA -0.573 55.518 56.100 -0.016 0.000 1.136 187 R CB 0.814 31.106 30.300 -0.014 0.000 1.449 187 R HN 0.258 nan 8.270 nan 0.000 0.531 188 R N 0.830 121.315 120.500 -0.026 0.000 2.510 188 R HA 0.407 4.747 4.340 0.000 0.000 0.294 188 R C -1.840 174.446 176.300 -0.023 0.000 1.056 188 R CA -0.716 55.363 56.100 -0.034 0.000 0.918 188 R CB 1.699 31.959 30.300 -0.067 0.000 1.187 188 R HN 0.023 nan 8.270 nan 0.000 0.437 189 D N 0.580 120.974 120.400 -0.009 0.000 2.725 189 D HA 0.243 4.883 4.640 0.000 0.000 0.292 189 D C -0.909 175.400 176.300 0.014 0.000 1.288 189 D CA -0.343 53.663 54.000 0.010 0.000 0.784 189 D CB 1.906 42.706 40.800 -0.001 0.000 1.308 189 D HN 0.374 nan 8.370 nan 0.000 0.429 190 S N -0.485 115.225 115.700 0.016 0.000 2.693 190 S HA 0.818 5.288 4.470 0.000 0.000 0.276 190 S C -0.035 174.559 174.600 -0.010 0.000 1.192 190 S CA -0.488 57.712 58.200 0.000 0.000 0.994 190 S CB 1.605 64.783 63.200 -0.036 0.000 1.012 190 S HN 0.701 nan 8.310 nan 0.000 0.550 191 c N -0.513 118.095 118.600 0.013 0.000 3.293 191 c HA 0.444 5.014 4.570 0.000 0.000 0.362 191 c C -1.077 173.053 174.090 0.067 0.000 1.539 191 c CA -0.517 55.831 56.329 0.032 0.000 1.201 191 c CB 0.875 43.410 42.510 0.043 0.000 1.770 191 c HN 1.035 nan 8.230 nan 0.000 0.440 192 Q N 0.508 120.357 119.800 0.081 0.000 2.269 192 Q HA 0.345 4.685 4.340 0.000 0.000 0.300 192 Q C 1.104 177.196 176.000 0.153 0.000 1.070 192 Q CA 1.864 57.734 55.803 0.113 0.000 0.957 192 Q CB 0.313 29.112 28.738 0.102 0.000 1.131 192 Q HN 1.357 nan 8.270 nan 0.000 0.377 193 G N 3.204 112.114 108.800 0.184 0.000 2.232 193 G HA2 -0.220 3.740 3.960 0.000 0.000 0.226 193 G HA3 -0.220 3.740 3.960 0.000 0.000 0.226 193 G C 0.459 175.535 174.900 0.293 0.000 0.996 193 G CA 0.155 45.410 45.100 0.258 0.000 0.626 193 G HN 0.675 nan 8.290 nan 0.000 0.509 194 D N 1.056 121.567 120.400 0.186 0.000 2.305 194 D HA 0.191 4.831 4.640 0.000 0.000 0.206 194 D C 1.510 177.869 176.300 0.099 0.000 0.974 194 D CA 0.811 54.893 54.000 0.137 0.000 0.871 194 D CB -0.016 40.823 40.800 0.065 0.000 0.947 194 D HN 0.361 nan 8.370 nan 0.000 0.516 195 S N -0.525 115.237 115.700 0.104 0.000 2.593 195 S HA 0.194 4.664 4.470 0.000 0.000 0.303 195 S C 1.589 176.176 174.600 -0.021 0.000 1.267 195 S CA 1.003 59.252 58.200 0.081 0.000 1.047 195 S CB 0.580 63.916 63.200 0.227 0.000 0.777 195 S HN 0.498 nan 8.310 nan 0.000 0.498 196 G N 2.031 110.789 108.800 -0.070 0.000 2.245 196 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 196 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 196 G C 0.485 175.379 174.900 -0.010 0.000 0.985 196 G CA 0.292 45.337 45.100 -0.091 0.000 0.625 196 G HN 1.144 nan 8.290 nan 0.000 0.536 197 G N 0.490 109.307 108.800 0.028 0.000 2.588 197 G HA2 0.647 4.607 3.960 0.000 0.000 0.278 197 G HA3 0.647 4.607 3.960 0.000 0.000 0.278 197 G C -2.292 172.647 174.900 0.065 0.000 1.307 197 G CA -0.250 44.881 45.100 0.052 0.000 1.016 197 G HN 0.403 nan 8.290 nan 0.000 0.503 198 P HA 0.413 nan 4.420 nan 0.000 0.293 198 P C -1.272 176.031 177.300 0.005 0.000 1.291 198 P CA -0.754 62.373 63.100 0.046 0.000 0.867 198 P CB 2.102 33.851 31.700 0.083 0.000 1.074 199 L N 4.420 125.615 121.223 -0.047 0.000 2.342 199 L HA 0.481 4.821 4.340 0.000 0.000 0.276 199 L C -0.874 175.900 176.870 -0.160 0.000 0.997 199 L CA -0.850 53.887 54.840 -0.173 0.000 0.838 199 L CB 1.079 42.849 42.059 -0.482 0.000 1.224 199 L HN 0.225 nan 8.230 nan 0.000 0.416 200 V N 1.996 121.892 119.914 -0.031 0.000 2.513 200 V HA 0.760 4.880 4.120 0.000 0.000 0.299 200 V C -0.323 176.020 176.094 0.416 0.000 1.035 200 V CA -0.560 61.830 62.300 0.151 0.000 0.889 200 V CB 1.145 33.144 31.823 0.294 0.000 0.988 200 V HN 0.838 nan 8.190 nan 0.000 0.440 201 c N 3.910 122.743 118.600 0.387 0.000 2.507 201 c HA 0.627 5.197 4.570 0.000 0.000 0.319 201 c C 0.086 174.381 174.090 0.341 0.000 1.208 201 c CA -0.795 55.789 56.329 0.425 0.000 1.619 201 c CB 1.269 43.952 42.510 0.288 0.000 2.230 201 c HN 1.067 nan 8.230 nan 0.000 0.492 202 K N 1.931 122.284 120.400 -0.078 0.000 2.284 202 K HA 0.518 4.838 4.320 0.000 0.000 0.287 202 K C -1.067 175.432 176.600 -0.169 0.000 1.081 202 K CA -0.039 55.920 56.287 -0.546 0.000 0.910 202 K CB 0.350 32.193 32.500 -1.094 0.000 1.088 202 K HN 0.583 nan 8.250 nan 0.000 0.478 203 V N 5.532 125.396 119.914 -0.083 0.000 2.334 203 V HA 0.128 4.248 4.120 0.000 0.000 0.281 203 V C -0.125 175.924 176.094 -0.076 0.000 1.016 203 V CA -0.935 61.338 62.300 -0.045 0.000 0.832 203 V CB 0.701 32.514 31.823 -0.016 0.000 0.999 203 V HN 1.045 nan 8.190 nan 0.000 0.439 204 N N 4.327 122.980 118.700 -0.079 0.000 2.669 204 N HA -0.209 4.531 4.740 0.000 0.000 0.266 204 N C 1.109 176.576 175.510 -0.073 0.000 1.024 204 N CA 1.555 54.565 53.050 -0.068 0.000 0.766 204 N CB -0.806 37.648 38.487 -0.055 0.000 0.898 204 N HN 1.435 nan 8.380 nan 0.000 0.548 205 G N -1.206 107.531 108.800 -0.105 0.000 2.199 205 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 205 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 205 G C 0.240 175.075 174.900 -0.109 0.000 0.982 205 G CA 0.568 45.607 45.100 -0.100 0.000 0.632 205 G HN 0.706 nan 8.290 nan 0.000 0.529 206 T N -0.234 114.251 114.554 -0.116 0.000 2.886 206 T HA 0.487 4.837 4.350 0.000 0.000 0.292 206 T C -0.793 173.875 174.700 -0.054 0.000 1.012 206 T CA -0.496 61.575 62.100 -0.048 0.000 0.982 206 T CB 1.330 70.215 68.868 0.028 0.000 1.018 206 T HN 0.306 nan 8.240 nan 0.000 0.451 207 W N 3.597 124.975 121.300 0.130 0.000 2.345 207 W HA 0.552 5.212 4.660 0.000 0.000 0.308 207 W C -0.361 176.160 176.519 0.003 0.000 1.273 207 W CA -0.660 56.765 57.345 0.134 0.000 1.243 207 W CB 0.329 29.939 29.460 0.250 0.000 1.260 207 W HN 0.304 nan 8.180 nan 0.000 0.509 208 L N 2.781 124.170 121.223 0.276 0.000 2.346 208 L HA 0.357 4.697 4.340 0.000 0.000 0.274 208 L C 0.030 176.945 176.870 0.075 0.000 1.007 208 L CA -1.312 53.632 54.840 0.173 0.000 0.818 208 L CB 1.755 44.002 42.059 0.313 0.000 1.284 208 L HN 0.305 nan 8.230 nan 0.000 0.424 209 Q N 1.543 121.319 119.800 -0.040 0.000 2.344 209 Q HA 0.324 4.664 4.340 0.000 0.000 0.253 209 Q C 0.431 176.355 176.000 -0.127 0.000 1.050 209 Q CA 0.040 55.773 55.803 -0.118 0.000 0.912 209 Q CB 1.531 30.190 28.738 -0.132 0.000 1.258 209 Q HN 0.816 nan 8.270 nan 0.000 0.443 210 A N 3.513 126.090 122.820 -0.404 0.000 2.030 210 A HA 0.362 4.682 4.320 0.000 0.000 0.215 210 A C 0.794 178.194 177.584 -0.307 0.000 1.164 210 A CA 0.946 52.558 52.037 -0.707 0.000 0.697 210 A CB 0.268 18.163 19.000 -1.841 0.000 0.827 210 A HN 0.744 nan 8.150 nan 0.000 0.457 211 G N -2.001 106.663 108.800 -0.226 0.000 2.692 211 G HA2 0.496 4.456 3.960 0.000 0.000 0.291 211 G HA3 0.496 4.456 3.960 0.000 0.000 0.291 211 G C -1.623 173.326 174.900 0.082 0.000 1.423 211 G CA -0.333 44.739 45.100 -0.047 0.000 0.843 211 G HN 0.273 nan 8.290 nan 0.000 0.486 212 V N 0.828 120.841 119.914 0.165 0.000 2.384 212 V HA 0.344 4.464 4.120 0.000 0.000 0.287 212 V C 0.551 176.753 176.094 0.180 0.000 1.020 212 V CA -0.757 61.627 62.300 0.139 0.000 0.850 212 V CB 1.446 33.299 31.823 0.050 0.000 0.987 212 V HN 0.604 nan 8.190 nan 0.000 0.436 213 V N 4.376 124.373 119.914 0.137 0.000 2.584 213 V HA 0.032 4.152 4.120 0.000 0.000 0.303 213 V C 1.177 177.236 176.094 -0.059 0.000 1.035 213 V CA 1.584 63.806 62.300 -0.131 0.000 1.172 213 V CB 0.956 32.739 31.823 -0.067 0.000 0.896 213 V HN 1.121 nan 8.190 nan 0.000 0.486 214 S N 5.065 120.702 115.700 -0.105 0.000 3.313 214 S HA 0.312 4.782 4.470 0.000 0.000 0.247 214 S C -0.012 174.761 174.600 0.289 0.000 1.058 214 S CA 0.257 58.574 58.200 0.194 0.000 0.794 214 S CB 0.499 63.847 63.200 0.246 0.000 0.842 214 S HN 0.908 nan 8.310 nan 0.000 0.526 215 W N -0.080 121.133 121.300 -0.144 0.000 2.733 215 W HA 0.576 5.236 4.660 0.000 0.000 0.441 215 W C -0.380 176.081 176.519 -0.096 0.000 1.036 215 W CA -0.281 56.985 57.345 -0.132 0.000 1.208 215 W CB 0.132 29.511 29.460 -0.135 0.000 1.454 215 W HN 0.729 nan 8.180 nan 0.000 0.610 216 G N 0.161 108.967 108.800 0.009 0.000 2.324 216 G HA2 0.332 4.292 3.960 0.000 0.000 0.293 216 G HA3 0.332 4.292 3.960 0.000 0.000 0.293 216 G C -1.912 173.097 174.900 0.182 0.000 1.297 216 G CA -0.874 44.115 45.100 -0.185 0.000 0.853 216 G HN 0.586 nan 8.290 nan 0.000 0.535 220 c N 0.044 118.642 118.600 -0.003 0.000 3.206 220 c HA 0.816 5.386 4.570 0.000 0.000 0.206 220 c C -0.168 173.914 174.090 -0.014 0.000 1.836 220 c CA -0.368 55.956 56.329 -0.008 0.000 1.382 220 c CB -0.625 41.889 42.510 0.007 0.000 2.405 220 c HN 0.784 nan 8.230 nan 0.000 0.516 221 Q N 0.778 120.547 119.800 -0.052 0.000 2.898 221 Q HA 0.232 4.572 4.340 0.000 0.000 0.228 221 Q C -3.066 172.881 176.000 -0.089 0.000 1.012 221 Q CA -0.389 55.374 55.803 -0.067 0.000 0.972 221 Q CB 1.277 29.966 28.738 -0.080 0.000 2.038 221 Q HN 0.063 nan 8.270 nan 0.000 0.497 222 P HA 0.113 nan 4.420 nan 0.000 0.264 222 P C -0.704 176.519 177.300 -0.127 0.000 1.183 222 P CA 0.672 63.722 63.100 -0.082 0.000 0.763 222 P CB 0.243 31.906 31.700 -0.062 0.000 0.807 223 N N 0.605 119.232 118.700 -0.120 0.000 2.708 223 N HA -0.208 4.532 4.740 0.000 0.000 0.251 223 N C -0.433 174.885 175.510 -0.321 0.000 1.123 223 N CA 0.410 53.364 53.050 -0.159 0.000 0.739 223 N CB -0.649 37.754 38.487 -0.141 0.000 1.113 223 N HN 0.389 nan 8.380 nan 0.000 0.561 224 R N -0.706 119.605 120.500 -0.314 0.000 2.674 224 R HA 0.255 4.595 4.340 0.000 0.000 0.270 224 R C -2.695 173.527 176.300 -0.131 0.000 1.492 224 R CA -1.242 54.556 56.100 -0.503 0.000 1.624 224 R CB 0.508 30.502 30.300 -0.510 0.000 1.307 224 R HN 0.146 nan 8.270 nan 0.000 0.683 225 P HA -0.015 nan 4.420 nan 0.000 0.269 225 P C 0.635 177.965 177.300 0.050 0.000 1.217 225 P CA 0.117 63.248 63.100 0.051 0.000 0.783 225 P CB 0.676 32.419 31.700 0.072 0.000 0.898 226 G N 1.383 110.187 108.800 0.007 0.000 2.441 226 G HA2 0.370 4.330 3.960 0.000 0.000 0.243 226 G HA3 0.370 4.330 3.960 0.000 0.000 0.243 226 G C -0.245 174.541 174.900 -0.190 0.000 1.281 226 G CA -0.504 44.519 45.100 -0.129 0.000 0.854 226 G HN 0.389 nan 8.290 nan 0.000 0.560 227 I N 1.327 121.603 120.570 -0.490 0.000 2.377 227 I HA 0.322 4.492 4.170 0.000 0.000 0.293 227 I C -0.836 175.025 176.117 -0.427 0.000 0.987 227 I CA -0.631 60.377 61.300 -0.487 0.000 1.185 227 I CB 1.412 38.781 38.000 -1.052 0.000 1.341 227 I HN 0.346 nan 8.210 nan 0.000 0.455 228 Y N 2.806 123.029 120.300 -0.128 0.000 2.468 228 Y HA 0.377 4.927 4.550 0.000 0.000 0.342 228 Y C 0.520 176.421 175.900 0.000 0.000 1.021 228 Y CA -1.067 57.007 58.100 -0.043 0.000 1.079 228 Y CB 1.694 40.117 38.460 -0.060 0.000 1.226 228 Y HN 0.376 nan 8.280 nan 0.000 0.460 229 T N 2.906 117.562 114.554 0.170 0.000 2.834 229 T HA 0.141 4.491 4.350 0.000 0.000 0.298 229 T C 0.223 175.017 174.700 0.156 0.000 0.966 229 T CA -0.514 61.660 62.100 0.124 0.000 1.141 229 T CB 0.024 68.910 68.868 0.030 0.000 0.905 229 T HN 0.424 nan 8.240 nan 0.000 0.535 230 R N 3.817 124.419 120.500 0.170 0.000 2.357 230 R HA 0.151 4.491 4.340 0.000 0.000 0.330 230 R C 1.067 177.523 176.300 0.259 0.000 1.102 230 R CA -0.229 55.977 56.100 0.176 0.000 0.974 230 R CB -0.205 30.188 30.300 0.154 0.000 1.002 230 R HN 0.527 nan 8.270 nan 0.000 0.463 231 V N 3.400 123.433 119.914 0.198 0.000 2.324 231 V HA -0.322 3.798 4.120 0.000 0.000 0.250 231 V C 2.317 178.552 176.094 0.235 0.000 1.060 231 V CA 2.495 64.926 62.300 0.218 0.000 1.042 231 V CB -0.659 31.244 31.823 0.132 0.000 0.650 231 V HN 0.985 nan 8.190 nan 0.000 0.450 232 T N -2.139 112.545 114.554 0.218 0.000 2.759 232 T HA -0.351 3.999 4.350 0.000 0.000 0.269 232 T C 1.817 176.588 174.700 0.118 0.000 1.042 232 T CA 2.055 64.254 62.100 0.164 0.000 1.140 232 T CB -0.745 68.219 68.868 0.160 0.000 0.864 232 T HN 0.500 nan 8.240 nan 0.000 0.455 233 Y N 1.322 121.614 120.300 -0.013 0.000 2.256 233 Y HA -0.131 4.419 4.550 0.000 0.000 0.288 233 Y C 1.410 177.052 175.900 -0.430 0.000 1.155 233 Y CA 1.218 59.176 58.100 -0.237 0.000 1.203 233 Y CB -0.230 38.020 38.460 -0.351 0.000 0.980 233 Y HN 0.287 nan 8.280 nan 0.000 0.530 234 Y N -1.947 118.508 120.300 0.258 0.000 2.555 234 Y HA 0.079 4.629 4.550 0.000 0.000 0.259 234 Y C 1.454 177.466 175.900 0.187 0.000 1.179 234 Y CA -0.501 57.756 58.100 0.262 0.000 1.230 234 Y CB -0.019 38.606 38.460 0.275 0.000 1.146 234 Y HN 0.054 nan 8.280 nan 0.000 0.526 235 L N 0.416 121.701 121.223 0.104 0.000 2.013 235 L HA -0.261 4.079 4.340 0.000 0.000 0.212 235 L C 1.657 178.417 176.870 -0.183 0.000 1.073 235 L CA 1.775 56.547 54.840 -0.113 0.000 0.753 235 L CB -0.853 41.166 42.059 -0.066 0.000 0.890 235 L HN 0.201 nan 8.230 nan 0.000 0.432 236 D N -2.197 118.185 120.400 -0.031 0.000 2.092 236 D HA -0.283 4.357 4.640 0.000 0.000 0.193 236 D C 1.882 178.188 176.300 0.010 0.000 0.994 236 D CA 1.582 55.555 54.000 -0.046 0.000 0.828 236 D CB -0.257 40.533 40.800 -0.016 0.000 0.963 236 D HN 0.426 nan 8.370 nan 0.000 0.450 237 W N 1.016 122.358 121.300 0.069 0.000 2.338 237 W HA -0.137 4.523 4.660 0.000 0.000 0.304 237 W C 1.869 178.491 176.519 0.173 0.000 1.212 237 W CA 1.258 58.734 57.345 0.219 0.000 1.264 237 W CB -0.422 29.294 29.460 0.425 0.000 1.142 237 W HN -0.026 nan 8.180 nan 0.000 0.512 238 I N -0.194 120.448 120.570 0.120 0.000 2.127 238 I HA -0.407 3.763 4.170 0.000 0.000 0.241 238 I C 2.428 178.393 176.117 -0.253 0.000 1.075 238 I CA 1.720 62.914 61.300 -0.176 0.000 1.334 238 I CB -0.890 37.013 38.000 -0.162 0.000 1.040 238 I HN -0.000 nan 8.210 nan 0.000 0.405 239 H N -0.655 118.315 119.070 -0.167 0.000 2.518 239 H HA -0.168 4.388 4.556 0.000 0.000 0.292 239 H C 1.962 177.114 175.328 -0.293 0.000 1.068 239 H CA 1.182 57.091 56.048 -0.231 0.000 1.275 239 H CB -0.817 28.829 29.762 -0.194 0.000 1.375 239 H HN 0.549 nan 8.280 nan 0.000 0.563 240 H N -1.278 117.648 119.070 -0.241 0.000 2.521 240 H HA -0.083 4.473 4.556 0.000 0.000 0.286 240 H C 0.900 175.801 175.328 -0.712 0.000 1.034 240 H CA 0.976 56.746 56.048 -0.464 0.000 1.278 240 H CB 0.372 29.782 29.762 -0.586 0.000 1.386 240 H HN 0.348 nan 8.280 nan 0.000 0.567 241 Y N -1.914 118.172 120.300 -0.356 0.000 2.736 241 Y HA 0.160 4.710 4.550 0.000 0.000 0.272 241 Y C 0.646 176.076 175.900 -0.782 0.000 1.118 241 Y CA -0.278 57.504 58.100 -0.530 0.000 1.248 241 Y CB 0.616 38.629 38.460 -0.745 0.000 1.437 241 Y HN -0.203 nan 8.280 nan 0.000 0.481 242 V N 5.087 124.555 119.914 -0.744 0.000 2.488 242 V HA 0.175 4.295 4.120 0.000 0.000 0.277 242 V C -2.010 173.855 176.094 -0.380 0.000 1.046 242 V CA -1.999 59.762 62.300 -0.899 0.000 0.986 242 V CB 0.504 31.891 31.823 -0.725 0.000 0.989 242 V HN 0.016 nan 8.190 nan 0.000 0.475 243 P HA 0.498 nan 4.420 nan 0.000 0.269 243 P C -0.344 176.903 177.300 -0.089 0.000 1.215 243 P CA 0.186 63.196 63.100 -0.150 0.000 0.780 243 P CB 0.655 32.309 31.700 -0.076 0.000 0.898 244 K N 0.000 120.339 120.400 -0.102 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 nan 56.287 nan 0.000 0.838 244 K CB 0.000 nan 32.500 nan 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543