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 1uwx_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGPEL KKPGETVKLS cKASGYTFTN FGLNWMKQAP GKGLKWMGWI DATA SEQUENCE TYTGESTYAD DFKGRFAFSL ETSASTAYLQ VKNEDTATYF cARGFYYYFD DATA SEQUENCE YWGQGTTLTV SSAKTTAPSV YPLAPVXXXX XXSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVTSSTWPSQ SITcNVAHPA DATA SEQUENCE SSTKVDKKIE PRGP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.208 176.094 0.190 0.000 1.182 2 V CA 0.000 62.349 62.300 0.081 0.000 1.235 2 V CB 0.000 31.657 31.823 -0.277 0.000 1.184 3 Q N 3.390 123.297 119.800 0.178 0.000 2.379 3 Q HA 0.714 5.056 4.340 0.002 0.000 0.278 3 Q C -1.790 174.326 176.000 0.193 0.000 1.068 3 Q CA -0.816 55.114 55.803 0.212 0.000 0.816 3 Q CB 3.152 31.978 28.738 0.147 0.000 1.387 3 Q HN 0.663 nan 8.270 nan 0.000 0.413 4 L N 2.502 123.844 121.223 0.199 0.000 2.319 4 L HA 0.454 4.795 4.340 0.002 0.000 0.281 4 L C -0.646 176.299 176.870 0.125 0.000 1.005 4 L CA -0.402 54.523 54.840 0.143 0.000 0.828 4 L CB 1.723 43.856 42.059 0.123 0.000 1.227 4 L HN 0.525 nan 8.230 nan 0.000 0.415 5 Q N 4.252 124.106 119.800 0.091 0.000 2.341 5 Q HA 0.386 4.727 4.340 0.002 0.000 0.268 5 Q C -1.218 174.829 176.000 0.078 0.000 1.013 5 Q CA -0.611 55.244 55.803 0.085 0.000 0.798 5 Q CB 1.866 30.644 28.738 0.067 0.000 1.253 5 Q HN 0.601 nan 8.270 nan 0.000 0.457 6 Q N 1.283 121.145 119.800 0.103 0.000 2.205 6 Q HA 0.367 4.708 4.340 0.002 0.000 0.249 6 Q C -0.041 176.023 176.000 0.106 0.000 0.948 6 Q CA -0.560 55.316 55.803 0.121 0.000 0.895 6 Q CB 1.791 30.627 28.738 0.163 0.000 1.249 6 Q HN 0.830 nan 8.270 nan 0.000 0.458 7 S N -0.107 115.661 115.700 0.114 0.000 2.617 7 S HA 0.407 4.879 4.470 0.002 0.000 0.255 7 S C 0.477 175.128 174.600 0.086 0.000 1.318 7 S CA -0.561 57.695 58.200 0.094 0.000 0.978 7 S CB 0.359 63.620 63.200 0.102 0.000 0.961 7 S HN 0.706 nan 8.310 nan 0.000 0.582 8 G N -0.012 108.829 108.800 0.069 0.000 2.557 8 G HA2 0.560 4.521 3.960 0.002 0.000 0.292 8 G HA3 0.560 4.521 3.960 0.002 0.000 0.292 8 G C -2.669 172.266 174.900 0.058 0.000 1.237 8 G CA -1.775 43.360 45.100 0.058 0.000 0.978 8 G HN 0.634 nan 8.290 nan 0.000 0.498 9 P HA 0.135 nan 4.420 nan 0.000 0.266 9 P C -0.759 176.574 177.300 0.054 0.000 1.195 9 P CA 0.375 63.506 63.100 0.052 0.000 0.768 9 P CB 0.959 32.679 31.700 0.033 0.000 0.838 10 E N 2.325 122.567 120.200 0.070 0.000 2.210 10 E HA 0.452 4.803 4.350 0.002 0.000 0.266 10 E C -0.577 176.084 176.600 0.100 0.000 0.883 10 E CA -0.733 55.710 56.400 0.072 0.000 0.761 10 E CB 1.976 31.712 29.700 0.059 0.000 1.156 10 E HN 0.393 nan 8.360 nan 0.000 0.412 11 L N 2.558 123.848 121.223 0.112 0.000 2.349 11 L HA 0.539 4.881 4.340 0.002 0.000 0.278 11 L C -0.197 176.765 176.870 0.152 0.000 0.996 11 L CA -0.882 54.067 54.840 0.181 0.000 0.825 11 L CB 1.096 43.293 42.059 0.229 0.000 1.243 11 L HN 0.046 nan 8.230 nan 0.000 0.412 12 K N 2.769 123.256 120.400 0.146 0.000 2.464 12 K HA 0.533 4.855 4.320 0.002 0.000 0.253 12 K C -0.950 175.683 176.600 0.055 0.000 0.933 12 K CA -0.791 55.543 56.287 0.079 0.000 0.801 12 K CB 2.888 35.415 32.500 0.045 0.000 1.271 12 K HN 0.414 nan 8.250 nan 0.000 0.430 13 K N 1.997 122.407 120.400 0.018 0.000 2.118 13 K HA 0.367 4.688 4.320 0.002 0.000 0.264 13 K C -2.315 174.273 176.600 -0.020 0.000 1.000 13 K CA -1.843 54.433 56.287 -0.018 0.000 0.929 13 K CB 0.354 32.837 32.500 -0.029 0.000 1.021 13 K HN 0.200 nan 8.250 nan 0.000 0.463 14 P HA -0.100 nan 4.420 nan 0.000 0.262 14 P C 0.567 177.848 177.300 -0.032 0.000 1.182 14 P CA 0.990 64.073 63.100 -0.028 0.000 0.761 14 P CB 0.349 32.030 31.700 -0.033 0.000 0.795 15 G N 1.751 110.529 108.800 -0.037 0.000 2.213 15 G HA2 -0.224 3.738 3.960 0.002 0.000 0.236 15 G HA3 -0.224 3.738 3.960 0.002 0.000 0.236 15 G C 0.237 175.108 174.900 -0.050 0.000 0.991 15 G CA -0.172 44.901 45.100 -0.045 0.000 0.629 15 G HN 0.529 nan 8.290 nan 0.000 0.517 16 E N 0.194 120.368 120.200 -0.044 0.000 2.385 16 E HA 0.594 4.945 4.350 0.002 0.000 0.254 16 E C 0.060 176.622 176.600 -0.065 0.000 1.228 16 E CA 0.237 56.610 56.400 -0.045 0.000 0.956 16 E CB 0.563 30.246 29.700 -0.027 0.000 1.116 16 E HN 0.143 nan 8.360 nan 0.000 0.507 17 T N 0.483 114.996 114.554 -0.067 0.000 2.856 17 T HA 0.469 4.820 4.350 0.002 0.000 0.283 17 T C -0.844 173.808 174.700 -0.080 0.000 1.008 17 T CA -0.799 61.246 62.100 -0.091 0.000 0.997 17 T CB 1.199 70.012 68.868 -0.092 0.000 0.992 17 T HN 0.254 nan 8.240 nan 0.000 0.454 18 V N 1.021 120.872 119.914 -0.104 0.000 2.715 18 V HA 0.734 4.856 4.120 0.002 0.000 0.310 18 V C -0.374 175.656 176.094 -0.107 0.000 1.054 18 V CA -1.118 61.127 62.300 -0.092 0.000 0.928 18 V CB 1.809 33.568 31.823 -0.107 0.000 1.007 18 V HN 0.825 nan 8.190 nan 0.000 0.437 19 K N 3.469 123.828 120.400 -0.069 0.000 2.545 19 K HA 0.716 5.037 4.320 0.002 0.000 0.252 19 K C -1.481 175.131 176.600 0.021 0.000 0.948 19 K CA -0.668 55.593 56.287 -0.044 0.000 0.827 19 K CB 1.653 34.122 32.500 -0.052 0.000 1.128 19 K HN 0.832 nan 8.250 nan 0.000 0.429 20 L N 1.064 122.293 121.223 0.009 0.000 2.346 20 L HA 0.681 5.022 4.340 0.002 0.000 0.274 20 L C -0.295 176.701 176.870 0.210 0.000 1.007 20 L CA -0.552 54.339 54.840 0.085 0.000 0.818 20 L CB 1.928 43.999 42.059 0.019 0.000 1.284 20 L HN 0.537 nan 8.230 nan 0.000 0.424 21 S N 0.972 116.808 115.700 0.227 0.000 2.651 21 S HA 0.732 5.203 4.470 0.002 0.000 0.291 21 S C -0.472 174.221 174.600 0.154 0.000 1.141 21 S CA -0.679 57.584 58.200 0.105 0.000 1.027 21 S CB 1.670 64.881 63.200 0.018 0.000 1.043 21 S HN 1.032 nan 8.310 nan 0.000 0.530 22 c N 2.458 121.077 118.600 0.032 0.000 2.478 22 c HA 0.648 5.220 4.570 0.002 0.000 0.334 22 c C -0.544 173.516 174.090 -0.050 0.000 1.106 22 c CA -0.602 55.734 56.329 0.013 0.000 1.363 22 c CB -0.369 42.080 42.510 -0.101 0.000 1.941 22 c HN 1.094 nan 8.230 nan 0.000 0.436 23 K N 4.465 124.847 120.400 -0.029 0.000 2.248 23 K HA 0.737 5.058 4.320 0.002 0.000 0.281 23 K C -0.103 176.505 176.600 0.013 0.000 1.054 23 K CA -0.009 56.250 56.287 -0.045 0.000 0.903 23 K CB 1.102 33.572 32.500 -0.050 0.000 1.077 23 K HN 0.825 nan 8.250 nan 0.000 0.474 24 A N 3.140 125.979 122.820 0.031 0.000 2.312 24 A HA 0.622 4.943 4.320 0.002 0.000 0.326 24 A C -0.872 176.681 177.584 -0.053 0.000 1.172 24 A CA -0.551 51.527 52.037 0.068 0.000 0.821 24 A CB 0.824 19.925 19.000 0.169 0.000 1.166 24 A HN 0.838 nan 8.150 nan 0.000 0.493 25 S N 0.155 115.843 115.700 -0.019 0.000 2.588 25 S HA 0.780 5.252 4.470 0.002 0.000 0.275 25 S C 0.445 175.062 174.600 0.027 0.000 1.130 25 S CA -0.014 58.157 58.200 -0.048 0.000 0.855 25 S CB 1.358 64.553 63.200 -0.008 0.000 1.116 25 S HN 2.561 nan 8.310 nan 0.000 0.472 26 G N -0.045 108.766 108.800 0.019 0.000 2.194 26 G HA2 -0.141 3.820 3.960 0.002 0.000 0.236 26 G HA3 -0.141 3.820 3.960 0.002 0.000 0.236 26 G C -0.287 174.727 174.900 0.191 0.000 0.987 26 G CA 0.584 45.745 45.100 0.101 0.000 0.635 26 G HN 1.959 nan 8.290 nan 0.000 0.520 27 Y N -1.417 118.909 120.300 0.043 0.000 2.625 27 Y HA 0.725 5.276 4.550 0.002 0.000 0.338 27 Y C 0.131 176.098 175.900 0.112 0.000 1.123 27 Y CA -0.830 57.319 58.100 0.081 0.000 1.046 27 Y CB 0.416 38.941 38.460 0.109 0.000 1.299 27 Y HN 0.112 nan 8.280 nan 0.000 0.464 28 T N 3.650 118.312 114.554 0.181 0.000 2.793 28 T HA -0.023 4.329 4.350 0.002 0.000 0.289 28 T C 0.578 175.318 174.700 0.067 0.000 0.956 28 T CA 0.239 62.390 62.100 0.085 0.000 1.177 28 T CB -0.198 68.726 68.868 0.093 0.000 0.897 28 T HN 0.663 nan 8.240 nan 0.000 0.533 29 F N 3.906 123.725 119.950 -0.219 0.000 2.120 29 F HA -0.191 4.337 4.527 0.003 0.000 0.300 29 F C 2.490 178.303 175.800 0.022 0.000 1.095 29 F CA 1.948 59.816 58.000 -0.219 0.000 1.249 29 F CB -0.527 38.354 39.000 -0.199 0.000 0.995 29 F HN 0.633 nan 8.300 nan 0.000 0.480 30 T N -2.400 112.167 114.554 0.021 0.000 3.148 30 T HA -0.025 4.327 4.350 0.002 0.000 0.253 30 T C 1.602 176.287 174.700 -0.026 0.000 1.134 30 T CA 0.633 62.726 62.100 -0.012 0.000 1.051 30 T CB -0.534 68.402 68.868 0.114 0.000 0.959 30 T HN 0.206 nan 8.240 nan 0.000 0.525 31 N N 0.999 119.611 118.700 -0.146 0.000 2.188 31 N HA 0.123 4.864 4.740 0.002 0.000 0.184 31 N C -0.258 174.785 175.510 -0.778 0.000 1.018 31 N CA 0.722 53.445 53.050 -0.545 0.000 0.858 31 N CB -0.111 37.847 38.487 -0.883 0.000 0.989 31 N HN 0.501 nan 8.380 nan 0.000 0.426 32 F N -0.798 119.179 119.950 0.044 0.000 2.563 32 F HA 0.558 5.087 4.527 0.002 0.000 0.316 32 F C 1.031 176.810 175.800 -0.035 0.000 1.076 32 F CA -1.314 56.682 58.000 -0.006 0.000 0.921 32 F CB 1.560 40.516 39.000 -0.072 0.000 1.209 32 F HN -0.218 nan 8.300 nan 0.000 0.462 33 G N 1.371 110.301 108.800 0.217 0.000 2.562 33 G HA2 0.634 4.596 3.960 0.002 0.000 0.275 33 G HA3 0.634 4.596 3.960 0.002 0.000 0.275 33 G C -1.315 173.603 174.900 0.029 0.000 1.196 33 G CA -0.614 44.620 45.100 0.223 0.000 0.908 33 G HN 0.560 nan 8.290 nan 0.000 0.524 34 L N 0.979 122.191 121.223 -0.018 0.000 2.385 34 L HA 0.387 4.729 4.340 0.002 0.000 0.273 34 L C -0.436 176.208 176.870 -0.375 0.000 0.990 34 L CA -0.838 53.829 54.840 -0.289 0.000 0.821 34 L CB 1.969 43.827 42.059 -0.335 0.000 1.279 34 L HN 0.464 nan 8.230 nan 0.000 0.412 35 N N 2.094 120.430 118.700 -0.607 0.000 2.361 35 N HA 0.428 5.170 4.740 0.002 0.000 0.302 35 N C -1.620 173.483 175.510 -0.679 0.000 1.074 35 N CA -0.485 52.248 53.050 -0.528 0.000 0.850 35 N CB 2.225 40.353 38.487 -0.597 0.000 1.228 35 N HN 0.392 nan 8.380 nan 0.000 0.491 36 W N 1.959 122.997 121.300 -0.435 0.000 2.600 36 W HA 0.472 5.132 4.660 0.001 0.000 0.325 36 W C -0.138 176.287 176.519 -0.157 0.000 1.034 36 W CA -0.799 56.375 57.345 -0.285 0.000 1.226 36 W CB 1.217 30.446 29.460 -0.385 0.000 1.379 36 W HN 0.115 nan 8.180 nan 0.000 0.466 37 M N 2.822 122.627 119.600 0.342 0.000 2.528 37 M HA 0.502 4.983 4.480 0.002 0.000 0.321 37 M C -0.773 175.727 176.300 0.333 0.000 1.153 37 M CA -1.278 54.233 55.300 0.352 0.000 0.951 37 M CB 1.656 34.574 32.600 0.530 0.000 1.705 37 M HN 0.400 nan 8.290 nan 0.000 0.451 38 K N 1.556 122.062 120.400 0.177 0.000 2.244 38 K HA 0.449 4.771 4.320 0.002 0.000 0.260 38 K C -1.288 175.364 176.600 0.087 0.000 0.951 38 K CA -0.253 56.022 56.287 -0.021 0.000 0.826 38 K CB 1.908 34.409 32.500 0.001 0.000 1.108 38 K HN 0.823 nan 8.250 nan 0.000 0.433 39 Q N 3.138 122.938 119.800 0.000 0.000 2.347 39 Q HA 0.409 4.751 4.340 0.002 0.000 0.265 39 Q C -1.354 174.656 176.000 0.017 0.000 1.024 39 Q CA -0.613 55.250 55.803 0.100 0.000 0.731 39 Q CB 1.766 30.659 28.738 0.258 0.000 1.245 39 Q HN 0.789 nan 8.270 nan 0.000 0.472 40 A N 5.144 127.992 122.820 0.047 0.000 2.386 40 A HA 0.368 4.689 4.320 0.002 0.000 0.248 40 A C -1.782 175.841 177.584 0.066 0.000 1.082 40 A CA -1.079 50.988 52.037 0.050 0.000 0.789 40 A CB -0.066 18.979 19.000 0.075 0.000 1.025 40 A HN 0.704 nan 8.150 nan 0.000 0.490 41 P HA -0.249 nan 4.420 nan 0.000 0.211 41 P C 1.218 178.564 177.300 0.076 0.000 1.038 41 P CA 2.604 65.750 63.100 0.078 0.000 0.988 41 P CB -0.001 31.749 31.700 0.083 0.000 0.758 42 G N -2.078 106.764 108.800 0.070 0.000 3.518 42 G HA2 0.135 4.096 3.960 0.002 0.000 0.273 42 G HA3 0.135 4.096 3.960 0.002 0.000 0.273 42 G C 0.164 175.100 174.900 0.061 0.000 1.199 42 G CA -0.028 45.111 45.100 0.064 0.000 0.899 42 G HN 0.228 nan 8.290 nan 0.000 0.533 43 K N -0.563 119.879 120.400 0.069 0.000 2.393 43 K HA 0.681 5.002 4.320 0.002 0.000 0.241 43 K C 0.851 177.498 176.600 0.078 0.000 1.055 43 K CA -0.274 56.056 56.287 0.071 0.000 0.951 43 K CB 0.814 33.361 32.500 0.078 0.000 1.285 43 K HN 0.045 nan 8.250 nan 0.000 0.500 44 G N -0.151 108.698 108.800 0.081 0.000 2.547 44 G HA2 0.423 4.385 3.960 0.002 0.000 0.291 44 G HA3 0.423 4.385 3.960 0.002 0.000 0.291 44 G C -0.746 174.228 174.900 0.124 0.000 1.211 44 G CA -0.766 44.385 45.100 0.085 0.000 0.950 44 G HN 0.333 nan 8.290 nan 0.000 0.504 45 L N 0.745 122.046 121.223 0.131 0.000 2.367 45 L HA 0.322 4.663 4.340 0.002 0.000 0.275 45 L C 0.036 177.044 176.870 0.230 0.000 1.129 45 L CA -0.294 54.664 54.840 0.197 0.000 0.839 45 L CB 0.897 43.070 42.059 0.191 0.000 1.133 45 L HN 0.154 nan 8.230 nan 0.000 0.453 46 K N 3.184 123.751 120.400 0.278 0.000 2.376 46 K HA 0.191 4.512 4.320 0.002 0.000 0.257 46 K C -1.191 175.630 176.600 0.368 0.000 0.939 46 K CA -0.545 55.938 56.287 0.326 0.000 0.809 46 K CB 1.844 34.553 32.500 0.350 0.000 1.121 46 K HN 0.442 nan 8.250 nan 0.000 0.425 47 W N 5.239 126.671 121.300 0.221 0.000 2.388 47 W HA 0.121 4.783 4.660 0.003 0.000 0.308 47 W C 0.642 177.273 176.519 0.186 0.000 1.263 47 W CA -0.030 57.445 57.345 0.216 0.000 1.286 47 W CB 0.501 30.090 29.460 0.215 0.000 1.294 47 W HN 0.655 nan 8.180 nan 0.000 0.493 48 M N 4.935 124.305 119.600 -0.384 0.000 2.435 48 M HA 0.287 4.769 4.480 0.002 0.000 0.265 48 M C 1.123 177.149 176.300 -0.458 0.000 1.104 48 M CA 1.191 56.142 55.300 -0.583 0.000 1.140 48 M CB -0.064 32.081 32.600 -0.758 0.000 1.372 48 M HN 0.597 nan 8.290 nan 0.000 0.456 49 G N -0.199 107.866 108.800 -1.224 0.000 2.357 49 G HA2 0.180 4.141 3.960 0.002 0.000 0.289 49 G HA3 0.180 4.141 3.960 0.002 0.000 0.289 49 G C -2.559 172.000 174.900 -0.568 0.000 1.302 49 G CA -0.636 43.865 45.100 -0.999 0.000 0.936 49 G HN 0.366 nan 8.290 nan 0.000 0.513 50 W N -0.468 120.680 121.300 -0.253 0.000 3.074 50 W HA 0.834 5.495 4.660 0.002 0.000 0.332 50 W C -1.209 175.280 176.519 -0.050 0.000 1.253 50 W CA -1.041 56.187 57.345 -0.196 0.000 1.180 50 W CB 0.791 30.295 29.460 0.072 0.000 1.445 50 W HN 0.934 nan 8.180 nan 0.000 0.573 51 I N 0.889 121.335 120.570 -0.208 0.000 4.565 51 I HA 0.555 4.726 4.170 0.002 0.000 0.195 51 I C 1.169 177.105 176.117 -0.301 0.000 0.882 51 I CA 0.173 61.277 61.300 -0.326 0.000 1.698 51 I CB 1.827 39.799 38.000 -0.046 0.000 1.208 51 I HN 0.595 nan 8.210 nan 0.000 0.380 52 T N -2.928 111.622 114.554 -0.006 0.000 3.073 52 T HA 0.084 4.436 4.350 0.002 0.000 0.264 52 T C 0.894 175.607 174.700 0.023 0.000 0.893 52 T CA -0.029 62.020 62.100 -0.084 0.000 0.863 52 T CB -0.353 68.251 68.868 -0.439 0.000 1.247 52 T HN 0.548 nan 8.240 nan 0.000 0.546 53 Y N 1.621 121.902 120.300 -0.033 0.000 2.448 53 Y HA 0.341 4.892 4.550 0.002 0.000 0.289 53 Y C 2.243 178.147 175.900 0.006 0.000 1.114 53 Y CA 0.965 59.060 58.100 -0.008 0.000 1.235 53 Y CB 0.572 39.022 38.460 -0.018 0.000 1.045 53 Y HN 0.215 nan 8.280 nan 0.000 0.554 54 T N -1.939 112.707 114.554 0.154 0.000 2.978 54 T HA 0.238 4.589 4.350 0.002 0.000 0.248 54 T C 1.382 176.101 174.700 0.032 0.000 1.018 54 T CA 0.770 62.935 62.100 0.109 0.000 1.026 54 T CB 0.097 69.036 68.868 0.119 0.000 1.032 54 T HN 0.457 nan 8.240 nan 0.000 0.485 55 G N 1.885 110.692 108.800 0.012 0.000 2.199 55 G HA2 -0.231 3.731 3.960 0.002 0.000 0.254 55 G HA3 -0.231 3.731 3.960 0.002 0.000 0.254 55 G C 0.012 174.896 174.900 -0.028 0.000 0.982 55 G CA 0.235 45.341 45.100 0.010 0.000 0.632 55 G HN 0.546 nan 8.290 nan 0.000 0.529 56 E N 1.308 121.463 120.200 -0.075 0.000 2.351 56 E HA 0.447 4.798 4.350 0.002 0.000 0.266 56 E C -0.045 176.396 176.600 -0.264 0.000 1.031 56 E CA 0.104 56.431 56.400 -0.122 0.000 0.911 56 E CB 0.275 29.909 29.700 -0.109 0.000 0.986 56 E HN 0.237 nan 8.360 nan 0.000 0.446 57 S N 2.409 117.985 115.700 -0.207 0.000 2.525 57 S HA 0.372 4.843 4.470 0.002 0.000 0.290 57 S C -0.644 173.703 174.600 -0.422 0.000 1.152 57 S CA -0.659 57.345 58.200 -0.327 0.000 1.072 57 S CB 1.844 64.893 63.200 -0.252 0.000 1.027 57 S HN 0.438 nan 8.310 nan 0.000 0.500 58 T N 3.171 117.408 114.554 -0.527 0.000 2.812 58 T HA 0.458 4.810 4.350 0.002 0.000 0.282 58 T C -1.364 173.176 174.700 -0.268 0.000 0.990 58 T CA -0.335 61.625 62.100 -0.232 0.000 0.960 58 T CB 0.332 69.251 68.868 0.085 0.000 0.948 58 T HN 0.418 nan 8.240 nan 0.000 0.438 59 Y N 1.496 121.864 120.300 0.113 0.000 2.331 59 Y HA 0.603 5.154 4.550 0.001 0.000 0.338 59 Y C 0.758 176.782 175.900 0.206 0.000 0.992 59 Y CA -1.196 56.954 58.100 0.082 0.000 1.121 59 Y CB 0.893 39.335 38.460 -0.030 0.000 1.184 59 Y HN 0.822 nan 8.280 nan 0.000 0.469 60 A N 1.950 125.003 122.820 0.388 0.000 2.507 60 A HA 0.005 4.327 4.320 0.002 0.000 0.235 60 A C 0.952 178.736 177.584 0.332 0.000 1.070 60 A CA -0.171 52.145 52.037 0.467 0.000 0.768 60 A CB 0.161 19.513 19.000 0.586 0.000 1.011 60 A HN 0.888 nan 8.150 nan 0.000 0.502 61 D N 0.317 120.862 120.400 0.242 0.000 2.190 61 D HA -0.123 4.518 4.640 0.002 0.000 0.200 61 D C 0.819 177.128 176.300 0.015 0.000 0.992 61 D CA 1.761 55.836 54.000 0.124 0.000 0.854 61 D CB 0.006 40.865 40.800 0.099 0.000 0.936 61 D HN 0.588 nan 8.370 nan 0.000 0.462 62 D N -1.202 119.154 120.400 -0.074 0.000 2.349 62 D HA -0.019 4.623 4.640 0.002 0.000 0.224 62 D C 0.232 176.041 176.300 -0.818 0.000 1.029 62 D CA 0.275 54.013 54.000 -0.437 0.000 0.879 62 D CB 0.103 40.540 40.800 -0.604 0.000 0.906 62 D HN 0.290 nan 8.370 nan 0.000 0.528 63 F N 0.509 120.395 119.950 -0.106 0.000 2.841 63 F HA 0.257 4.785 4.527 0.002 0.000 0.358 63 F C 0.418 176.150 175.800 -0.112 0.000 1.261 63 F CA -0.604 57.185 58.000 -0.351 0.000 1.233 63 F CB 0.612 39.268 39.000 -0.573 0.000 1.008 63 F HN -0.494 nan 8.300 nan 0.000 0.507 64 K N 0.406 120.841 120.400 0.059 0.000 2.185 64 K HA 0.704 5.025 4.320 0.002 0.000 0.269 64 K C 0.676 177.290 176.600 0.023 0.000 0.987 64 K CA 0.087 56.365 56.287 -0.016 0.000 0.865 64 K CB 1.899 34.399 32.500 -0.000 0.000 1.090 64 K HN 0.352 nan 8.250 nan 0.000 0.450 65 G N 2.635 111.399 108.800 -0.060 0.000 2.698 65 G HA2 -0.240 3.721 3.960 0.002 0.000 0.200 65 G HA3 -0.240 3.721 3.960 0.002 0.000 0.200 65 G C 0.675 175.516 174.900 -0.099 0.000 2.083 65 G CA -0.567 44.501 45.100 -0.052 0.000 1.629 65 G HN 0.556 nan 8.290 nan 0.000 0.565 66 R N 0.141 120.591 120.500 -0.083 0.000 2.310 66 R HA 0.380 4.721 4.340 0.002 0.000 0.202 66 R C -0.254 175.712 176.300 -0.555 0.000 0.933 66 R CA 0.211 56.094 56.100 -0.363 0.000 1.054 66 R CB 0.029 30.019 30.300 -0.515 0.000 0.985 66 R HN 0.266 nan 8.270 nan 0.000 0.489 67 F N 0.382 120.203 119.950 -0.214 0.000 2.458 67 F HA 0.556 5.085 4.527 0.003 0.000 0.336 67 F C 0.045 175.590 175.800 -0.426 0.000 1.114 67 F CA -1.196 56.659 58.000 -0.242 0.000 0.987 67 F CB 1.821 40.752 39.000 -0.114 0.000 1.130 67 F HN -0.198 nan 8.300 nan 0.000 0.458 68 A N 4.340 127.089 122.820 -0.118 0.000 2.402 68 A HA 0.742 5.063 4.320 0.002 0.000 0.291 68 A C -1.332 176.313 177.584 0.101 0.000 1.051 68 A CA -0.543 51.449 52.037 -0.076 0.000 0.716 68 A CB 0.438 19.394 19.000 -0.073 0.000 1.223 68 A HN 0.675 nan 8.150 nan 0.000 0.425 69 F N 2.042 122.133 119.950 0.237 0.000 2.397 69 F HA 0.661 5.188 4.527 0.002 0.000 0.331 69 F C 1.112 177.003 175.800 0.151 0.000 1.090 69 F CA -0.179 57.903 58.000 0.136 0.000 1.065 69 F CB 2.175 41.240 39.000 0.108 0.000 1.184 69 F HN 0.720 nan 8.300 nan 0.000 0.499 70 S N 2.057 118.005 115.700 0.414 0.000 2.688 70 S HA 0.810 5.281 4.470 0.002 0.000 0.275 70 S C -1.485 173.350 174.600 0.393 0.000 1.175 70 S CA -1.029 57.364 58.200 0.322 0.000 0.818 70 S CB 2.126 65.458 63.200 0.219 0.000 1.157 70 S HN 0.561 nan 8.310 nan 0.000 0.482 71 L N 0.567 121.986 121.223 0.327 0.000 2.401 71 L HA 0.659 5.000 4.340 0.002 0.000 0.266 71 L C -1.064 175.973 176.870 0.277 0.000 0.991 71 L CA -0.454 54.575 54.840 0.315 0.000 0.818 71 L CB 2.234 44.449 42.059 0.261 0.000 1.321 71 L HN 0.982 nan 8.230 nan 0.000 0.413 72 E N 0.727 121.070 120.200 0.238 0.000 2.346 72 E HA 0.236 4.588 4.350 0.002 0.000 0.239 72 E C 0.054 176.603 176.600 -0.085 0.000 0.943 72 E CA -0.308 56.163 56.400 0.119 0.000 0.751 72 E CB 1.346 31.180 29.700 0.224 0.000 1.241 72 E HN 0.581 nan 8.360 nan 0.000 0.423 73 T N 1.298 115.815 114.554 -0.060 0.000 2.788 73 T HA -0.190 4.161 4.350 0.002 0.000 0.268 73 T C 1.780 176.333 174.700 -0.245 0.000 1.044 73 T CA 1.770 63.785 62.100 -0.142 0.000 1.139 73 T CB -0.119 68.769 68.868 0.034 0.000 0.867 73 T HN 0.563 nan 8.240 nan 0.000 0.454 74 S N 1.568 117.180 115.700 -0.146 0.000 2.423 74 S HA 0.130 4.602 4.470 0.002 0.000 0.231 74 S C 1.999 176.497 174.600 -0.170 0.000 1.014 74 S CA 0.683 58.806 58.200 -0.129 0.000 0.965 74 S CB -0.290 62.866 63.200 -0.074 0.000 0.785 74 S HN 0.458 nan 8.310 nan 0.000 0.495 75 A N 0.526 123.229 122.820 -0.196 0.000 2.415 75 A HA 0.616 4.938 4.320 0.002 0.000 0.248 75 A C 0.986 178.349 177.584 -0.368 0.000 1.299 75 A CA 0.199 52.114 52.037 -0.204 0.000 0.899 75 A CB -0.702 18.236 19.000 -0.104 0.000 0.997 75 A HN 0.563 nan 8.150 nan 0.000 0.506 76 S N 0.071 115.376 115.700 -0.658 0.000 3.549 76 S HA -0.134 4.338 4.470 0.002 0.000 0.366 76 S C 0.207 174.204 174.600 -1.006 0.000 1.012 76 S CA 1.198 58.666 58.200 -1.219 0.000 1.141 76 S CB -1.631 61.214 63.200 -0.592 0.000 0.910 76 S HN 0.754 nan 8.310 nan 0.000 0.471 77 T N 1.203 115.276 114.554 -0.802 0.000 2.861 77 T HA 0.733 5.084 4.350 0.002 0.000 0.287 77 T C -0.060 174.502 174.700 -0.231 0.000 1.003 77 T CA 0.059 61.914 62.100 -0.408 0.000 0.977 77 T CB 1.938 70.552 68.868 -0.424 0.000 0.996 77 T HN 0.504 nan 8.240 nan 0.000 0.448 78 A N 2.517 125.269 122.820 -0.113 0.000 2.340 78 A HA 0.874 5.196 4.320 0.002 0.000 0.331 78 A C -1.641 175.905 177.584 -0.063 0.000 1.140 78 A CA -0.664 51.413 52.037 0.065 0.000 0.801 78 A CB 0.777 19.898 19.000 0.201 0.000 1.234 78 A HN 0.809 nan 8.150 nan 0.000 0.469 79 Y N 0.137 120.656 120.300 0.364 0.000 2.499 79 Y HA 0.579 5.130 4.550 0.002 0.000 0.347 79 Y C -0.368 175.574 175.900 0.070 0.000 0.987 79 Y CA -0.856 57.391 58.100 0.244 0.000 1.044 79 Y CB 2.126 40.653 38.460 0.112 0.000 1.245 79 Y HN 0.608 nan 8.280 nan 0.000 0.461 80 L N 3.250 124.353 121.223 -0.200 0.000 2.305 80 L HA 0.542 4.883 4.340 0.002 0.000 0.284 80 L C -0.813 175.916 176.870 -0.235 0.000 1.013 80 L CA -0.399 54.135 54.840 -0.511 0.000 0.819 80 L CB 1.467 42.660 42.059 -1.444 0.000 1.227 80 L HN 0.764 nan 8.230 nan 0.000 0.417 81 Q N 3.835 123.564 119.800 -0.118 0.000 2.301 81 Q HA 0.881 5.223 4.340 0.002 0.000 0.267 81 Q C -1.588 174.288 176.000 -0.207 0.000 1.035 81 Q CA -0.761 54.958 55.803 -0.141 0.000 0.856 81 Q CB 2.227 30.906 28.738 -0.098 0.000 1.337 81 Q HN 0.718 nan 8.270 nan 0.000 0.450 82 V N -0.203 119.655 119.914 -0.094 0.000 3.108 82 V HA 0.672 4.793 4.120 0.002 0.000 0.287 82 V C -1.681 174.398 176.094 -0.025 0.000 1.436 82 V CA -1.036 61.226 62.300 -0.064 0.000 1.001 82 V CB 1.711 33.510 31.823 -0.040 0.000 1.141 82 V HN 0.924 nan 8.190 nan 0.000 0.443 83 K N 1.395 121.800 120.400 0.008 0.000 2.399 83 K HA 0.600 4.922 4.320 0.002 0.000 0.260 83 K C 0.125 176.756 176.600 0.051 0.000 1.049 83 K CA -0.830 55.470 56.287 0.021 0.000 0.890 83 K CB 1.046 33.556 32.500 0.017 0.000 1.430 83 K HN 0.421 nan 8.250 nan 0.000 0.459 84 N N 1.488 120.212 118.700 0.039 0.000 2.184 84 N HA -0.225 4.517 4.740 0.002 0.000 0.190 84 N C 1.379 176.935 175.510 0.078 0.000 1.011 84 N CA 1.990 55.068 53.050 0.047 0.000 0.867 84 N CB -0.156 38.345 38.487 0.023 0.000 0.993 84 N HN 0.742 nan 8.380 nan 0.000 0.433 85 E N 0.069 120.323 120.200 0.090 0.000 2.418 85 E HA -0.109 4.243 4.350 0.002 0.000 0.197 85 E C 0.113 176.826 176.600 0.189 0.000 1.026 85 E CA 0.798 57.271 56.400 0.121 0.000 0.862 85 E CB -0.041 29.724 29.700 0.108 0.000 0.799 85 E HN 0.247 nan 8.360 nan 0.000 0.518 86 D N 1.312 121.839 120.400 0.211 0.000 2.347 86 D HA -0.022 4.619 4.640 0.002 0.000 0.213 86 D C 0.076 176.569 176.300 0.322 0.000 0.985 86 D CA 0.497 54.689 54.000 0.320 0.000 0.879 86 D CB 0.052 41.006 40.800 0.258 0.000 0.919 86 D HN 0.033 nan 8.370 nan 0.000 0.526 87 T N 1.701 116.381 114.554 0.210 0.000 2.751 87 T HA 0.406 4.758 4.350 0.002 0.000 0.279 87 T C 0.217 175.000 174.700 0.140 0.000 0.941 87 T CA 0.084 62.293 62.100 0.182 0.000 1.192 87 T CB 0.334 69.284 68.868 0.137 0.000 0.883 87 T HN 0.169 nan 8.240 nan 0.000 0.534 88 A N 3.602 126.491 122.820 0.114 0.000 2.456 88 A HA 0.673 4.994 4.320 0.002 0.000 0.294 88 A C -0.452 177.047 177.584 -0.141 0.000 1.057 88 A CA -0.990 51.007 52.037 -0.066 0.000 0.623 88 A CB 0.880 19.728 19.000 -0.252 0.000 1.338 88 A HN 0.497 nan 8.150 nan 0.000 0.464 89 T N 0.858 115.254 114.554 -0.265 0.000 2.824 89 T HA 0.644 4.995 4.350 0.002 0.000 0.280 89 T C -1.443 172.917 174.700 -0.566 0.000 0.995 89 T CA 0.309 62.230 62.100 -0.299 0.000 1.009 89 T CB 0.373 69.089 68.868 -0.254 0.000 0.955 89 T HN 0.353 nan 8.240 nan 0.000 0.452 90 Y N 1.664 121.829 120.300 -0.224 0.000 2.364 90 Y HA 0.603 5.155 4.550 0.002 0.000 0.340 90 Y C -0.499 175.306 175.900 -0.158 0.000 0.975 90 Y CA -1.182 56.883 58.100 -0.058 0.000 1.089 90 Y CB 1.139 39.648 38.460 0.082 0.000 1.192 90 Y HN 0.545 nan 8.280 nan 0.000 0.454 91 F N 2.218 122.445 119.950 0.461 0.000 2.495 91 F HA 0.569 5.097 4.527 0.002 0.000 0.327 91 F C 0.060 175.942 175.800 0.137 0.000 1.103 91 F CA -1.179 57.032 58.000 0.352 0.000 0.949 91 F CB 1.143 40.413 39.000 0.450 0.000 1.142 91 F HN 0.529 nan 8.300 nan 0.000 0.457 92 c N 1.308 119.881 118.600 -0.044 0.000 2.398 92 c HA 0.981 5.552 4.570 0.002 0.000 0.364 92 c C -0.102 173.704 174.090 -0.474 0.000 1.219 92 c CA -0.679 55.238 56.329 -0.688 0.000 2.312 92 c CB 0.325 42.146 42.510 -1.148 0.000 2.428 92 c HN 1.072 nan 8.230 nan 0.000 0.564 93 A N 2.390 124.760 122.820 -0.750 0.000 2.488 93 A HA 0.722 5.043 4.320 0.002 0.000 0.298 93 A C -0.486 176.609 177.584 -0.814 0.000 1.044 93 A CA -0.613 50.881 52.037 -0.905 0.000 0.693 93 A CB 0.872 18.866 19.000 -1.677 0.000 1.272 93 A HN 1.018 nan 8.150 nan 0.000 0.402 94 R N 1.448 121.632 120.500 -0.527 0.000 2.449 94 R HA 0.349 4.690 4.340 0.002 0.000 0.296 94 R C 0.550 176.593 176.300 -0.428 0.000 1.047 94 R CA 0.602 56.477 56.100 -0.376 0.000 1.018 94 R CB 0.490 30.640 30.300 -0.250 0.000 0.962 94 R HN 0.898 nan 8.270 nan 0.000 0.428 95 G N 4.797 113.372 108.800 -0.375 0.000 2.391 95 G HA2 0.097 4.058 3.960 0.002 0.000 0.305 95 G HA3 0.097 4.058 3.960 0.002 0.000 0.305 95 G C -0.734 174.184 174.900 0.030 0.000 1.072 95 G CA -0.503 44.493 45.100 -0.172 0.000 1.016 95 G HN 0.602 nan 8.290 nan 0.000 0.418 96 F N 4.732 124.637 119.950 -0.075 0.000 2.462 96 F HA 0.528 5.056 4.527 0.002 0.000 0.360 96 F C -0.417 175.481 175.800 0.162 0.000 1.134 96 F CA -0.438 57.489 58.000 -0.122 0.000 1.148 96 F CB 0.020 38.915 39.000 -0.174 0.000 1.147 96 F HN 0.458 nan 8.300 nan 0.000 0.550 97 Y N 6.000 126.140 120.300 -0.268 0.000 2.624 97 Y HA 0.512 5.064 4.550 0.003 0.000 0.334 97 Y C -1.823 174.034 175.900 -0.071 0.000 1.155 97 Y CA -1.468 56.474 58.100 -0.263 0.000 1.046 97 Y CB 1.219 39.585 38.460 -0.155 0.000 1.316 97 Y HN 0.508 nan 8.280 nan 0.000 0.457 98 Y N 0.233 120.033 120.300 -0.834 0.000 2.689 98 Y HA 0.332 4.884 4.550 0.003 0.000 0.333 98 Y C -0.988 174.572 175.900 -0.567 0.000 1.208 98 Y CA -1.846 55.964 58.100 -0.484 0.000 1.055 98 Y CB 0.299 38.566 38.460 -0.321 0.000 1.304 98 Y HN 0.588 nan 8.280 nan 0.000 0.455 99 Y N 2.246 122.464 120.300 -0.138 0.000 2.844 99 Y HA 0.209 4.760 4.550 0.002 0.000 0.367 99 Y C -0.975 174.875 175.900 -0.084 0.000 1.133 99 Y CA -0.380 57.657 58.100 -0.105 0.000 1.424 99 Y CB -1.008 37.434 38.460 -0.030 0.000 1.503 99 Y HN 0.426 nan 8.280 nan 0.000 0.458 100 F N 1.437 121.412 119.950 0.043 0.000 2.332 100 F HA 0.159 4.688 4.527 0.003 0.000 0.368 100 F C 0.648 176.509 175.800 0.100 0.000 1.110 100 F CA -1.047 56.941 58.000 -0.019 0.000 1.087 100 F CB 0.916 39.831 39.000 -0.143 0.000 1.235 100 F HN 0.215 nan 8.300 nan 0.000 0.470 101 D N 1.682 122.212 120.400 0.216 0.000 2.414 101 D HA -0.064 4.577 4.640 0.002 0.000 0.237 101 D C -0.164 176.227 176.300 0.152 0.000 0.975 101 D CA 0.896 54.990 54.000 0.156 0.000 0.917 101 D CB -0.279 40.556 40.800 0.059 0.000 1.061 101 D HN 0.169 nan 8.370 nan 0.000 0.480 102 Y N -0.570 119.727 120.300 -0.004 0.000 2.320 102 Y HA 0.447 4.998 4.550 0.002 0.000 0.334 102 Y C -0.427 175.473 175.900 -0.000 0.000 1.055 102 Y CA -1.177 56.956 58.100 0.054 0.000 1.143 102 Y CB 0.890 39.336 38.460 -0.023 0.000 1.193 102 Y HN -0.084 nan 8.280 nan 0.000 0.477 103 W N 0.976 122.321 121.300 0.075 0.000 2.761 103 W HA 0.669 5.330 4.660 0.001 0.000 0.340 103 W C 0.409 176.988 176.519 0.100 0.000 1.072 103 W CA -1.191 56.186 57.345 0.052 0.000 1.215 103 W CB 1.537 30.989 29.460 -0.013 0.000 1.420 103 W HN 0.716 nan 8.180 nan 0.000 0.519 104 G N 1.367 110.359 108.800 0.318 0.000 2.651 104 G HA2 0.177 4.138 3.960 0.002 0.000 0.260 104 G HA3 0.177 4.138 3.960 0.002 0.000 0.260 104 G C 0.648 175.788 174.900 0.399 0.000 1.216 104 G CA -0.372 44.900 45.100 0.286 0.000 0.913 104 G HN 0.545 nan 8.290 nan 0.000 0.535 105 Q N -0.138 119.841 119.800 0.298 0.000 2.451 105 Q HA 0.239 4.581 4.340 0.002 0.000 0.206 105 Q C 0.793 177.004 176.000 0.351 0.000 0.947 105 Q CA 0.929 56.908 55.803 0.293 0.000 0.937 105 Q CB -0.239 28.608 28.738 0.182 0.000 1.025 105 Q HN 1.792 nan 8.270 nan 0.000 0.511 106 G N 0.845 109.821 108.800 0.293 0.000 2.719 106 G HA2 -0.128 3.833 3.960 0.002 0.000 0.686 106 G HA3 -0.128 3.833 3.960 0.002 0.000 0.686 106 G C -0.724 174.144 174.900 -0.054 0.000 1.201 106 G CA -0.186 44.845 45.100 -0.115 0.000 0.768 106 G HN 0.582 nan 8.290 nan 0.000 0.629 107 T N -0.400 114.107 114.554 -0.079 0.000 2.881 107 T HA 0.710 5.061 4.350 0.002 0.000 0.290 107 T C 0.164 174.914 174.700 0.083 0.000 1.000 107 T CA 0.376 62.503 62.100 0.044 0.000 0.978 107 T CB 1.924 70.859 68.868 0.112 0.000 0.997 107 T HN 1.039 nan 8.240 nan 0.000 0.443 108 T N 5.339 119.939 114.554 0.076 0.000 2.832 108 T HA 0.457 4.808 4.350 0.002 0.000 0.296 108 T C -0.484 174.308 174.700 0.155 0.000 0.968 108 T CA -0.541 61.621 62.100 0.103 0.000 1.107 108 T CB 0.323 69.233 68.868 0.070 0.000 0.916 108 T HN 0.585 nan 8.240 nan 0.000 0.517 109 L N 3.851 125.205 121.223 0.218 0.000 2.333 109 L HA 0.554 4.895 4.340 0.002 0.000 0.280 109 L C -0.645 176.347 176.870 0.202 0.000 1.004 109 L CA -0.440 54.527 54.840 0.212 0.000 0.820 109 L CB 1.859 44.090 42.059 0.286 0.000 1.247 109 L HN 0.626 nan 8.230 nan 0.000 0.416 110 T N 3.883 118.551 114.554 0.191 0.000 2.812 110 T HA 0.480 4.831 4.350 0.002 0.000 0.282 110 T C -0.521 174.312 174.700 0.221 0.000 0.990 110 T CA -0.335 61.901 62.100 0.226 0.000 0.960 110 T CB 2.087 71.124 68.868 0.280 0.000 0.948 110 T HN 0.294 nan 8.240 nan 0.000 0.438 111 V N 2.870 122.887 119.914 0.172 0.000 2.417 111 V HA 0.833 4.954 4.120 0.002 0.000 0.291 111 V C -0.012 176.115 176.094 0.055 0.000 1.024 111 V CA -0.422 61.941 62.300 0.106 0.000 0.861 111 V CB 1.505 33.372 31.823 0.073 0.000 0.985 111 V HN 0.933 nan 8.190 nan 0.000 0.436 112 S N 2.232 117.921 115.700 -0.019 0.000 2.543 112 S HA 0.322 4.793 4.470 0.002 0.000 0.274 112 S C 0.717 175.173 174.600 -0.239 0.000 1.149 112 S CA 0.119 58.200 58.200 -0.197 0.000 0.866 112 S CB 2.040 64.959 63.200 -0.468 0.000 1.111 112 S HN 0.958 nan 8.310 nan 0.000 0.457 113 S N 2.369 117.924 115.700 -0.242 0.000 2.496 113 S HA 0.364 4.835 4.470 0.002 0.000 0.224 113 S C 0.988 175.438 174.600 -0.250 0.000 0.996 113 S CA 0.353 58.441 58.200 -0.186 0.000 0.927 113 S CB -0.363 62.756 63.200 -0.135 0.000 0.774 113 S HN 1.175 nan 8.310 nan 0.000 0.524 114 A N 2.998 125.547 122.820 -0.453 0.000 2.425 114 A HA 0.462 4.783 4.320 0.002 0.000 0.242 114 A C 0.663 178.060 177.584 -0.311 0.000 1.077 114 A CA -0.490 51.273 52.037 -0.458 0.000 0.781 114 A CB 0.250 18.831 19.000 -0.699 0.000 1.020 114 A HN 0.552 nan 8.150 nan 0.000 0.494 115 K N 0.724 121.077 120.400 -0.078 0.000 2.245 115 K HA 0.437 4.758 4.320 0.002 0.000 0.234 115 K C -0.532 176.212 176.600 0.240 0.000 1.021 115 K CA -0.411 55.929 56.287 0.087 0.000 0.898 115 K CB -0.050 32.487 32.500 0.063 0.000 1.163 115 K HN 0.467 nan 8.250 nan 0.000 0.459 116 T N 1.847 116.572 114.554 0.285 0.000 2.849 116 T HA 0.071 4.422 4.350 0.002 0.000 0.289 116 T C -0.516 174.342 174.700 0.264 0.000 1.010 116 T CA 0.630 62.919 62.100 0.314 0.000 1.161 116 T CB -0.202 68.785 68.868 0.198 0.000 0.989 116 T HN 0.531 nan 8.240 nan 0.000 0.523 117 T N 2.636 117.388 114.554 0.330 0.000 3.011 117 T HA 0.586 4.937 4.350 0.002 0.000 0.303 117 T C 0.047 174.881 174.700 0.224 0.000 0.997 117 T CA -0.742 61.497 62.100 0.232 0.000 1.007 117 T CB 1.447 70.433 68.868 0.196 0.000 1.017 117 T HN 0.772 nan 8.240 nan 0.000 0.443 118 A N 4.767 127.688 122.820 0.168 0.000 2.386 118 A HA 0.706 5.028 4.320 0.002 0.000 0.248 118 A C -2.221 175.368 177.584 0.007 0.000 1.082 118 A CA -1.235 50.869 52.037 0.113 0.000 0.789 118 A CB -0.270 18.796 19.000 0.109 0.000 1.025 118 A HN 0.535 nan 8.150 nan 0.000 0.490 119 P HA 0.245 nan 4.420 nan 0.000 0.278 119 P C -0.628 176.612 177.300 -0.100 0.000 1.238 119 P CA -0.218 62.844 63.100 -0.062 0.000 0.794 119 P CB 1.012 32.600 31.700 -0.187 0.000 0.955 120 S N 0.874 116.485 115.700 -0.148 0.000 2.537 120 S HA 0.315 4.787 4.470 0.002 0.000 0.275 120 S C 0.129 174.415 174.600 -0.523 0.000 1.272 120 S CA -0.580 57.398 58.200 -0.369 0.000 1.050 120 S CB 0.544 63.444 63.200 -0.501 0.000 0.961 120 S HN 0.218 nan 8.310 nan 0.000 0.496 121 V N 4.553 124.175 119.914 -0.487 0.000 2.334 121 V HA 0.354 4.475 4.120 0.002 0.000 0.281 121 V C -1.278 174.646 176.094 -0.284 0.000 1.016 121 V CA -0.643 61.463 62.300 -0.323 0.000 0.832 121 V CB 0.046 31.766 31.823 -0.171 0.000 0.999 121 V HN 0.743 nan 8.190 nan 0.000 0.439 122 Y N 6.360 126.681 120.300 0.035 0.000 2.360 122 Y HA 0.600 5.151 4.550 0.002 0.000 0.337 122 Y C -2.118 173.816 175.900 0.058 0.000 1.039 122 Y CA -3.377 54.750 58.100 0.045 0.000 1.109 122 Y CB 1.539 40.027 38.460 0.046 0.000 1.201 122 Y HN 0.409 nan 8.280 nan 0.000 0.458 123 P HA 0.329 nan 4.420 nan 0.000 0.282 123 P C -1.056 176.337 177.300 0.156 0.000 1.249 123 P CA -0.339 62.867 63.100 0.176 0.000 0.806 123 P CB 1.437 33.234 31.700 0.162 0.000 0.984 124 L N 2.025 123.331 121.223 0.139 0.000 2.345 124 L HA 0.693 5.035 4.340 0.002 0.000 0.274 124 L C 0.096 176.988 176.870 0.036 0.000 0.999 124 L CA -0.555 54.340 54.840 0.092 0.000 0.849 124 L CB 1.399 43.516 42.059 0.097 0.000 1.220 124 L HN 0.395 nan 8.230 nan 0.000 0.422 125 A N 4.609 127.457 122.820 0.046 0.000 2.401 125 A HA 0.953 5.274 4.320 0.002 0.000 0.310 125 A C -2.561 175.059 177.584 0.060 0.000 1.075 125 A CA -1.369 50.687 52.037 0.030 0.000 0.746 125 A CB 1.143 20.248 19.000 0.174 0.000 1.277 125 A HN 0.421 nan 8.150 nan 0.000 0.425 126 P HA 0.414 nan 4.420 nan 0.000 0.269 126 P C -0.457 176.910 177.300 0.113 0.000 1.209 126 P CA 0.063 63.212 63.100 0.082 0.000 0.776 126 P CB 1.161 32.919 31.700 0.097 0.000 0.876 135 S N 0.400 116.112 115.700 0.019 0.000 2.638 135 S HA 0.866 5.338 4.470 0.002 0.000 0.302 135 S C -1.442 173.168 174.600 0.016 0.000 1.096 135 S CA -0.237 57.971 58.200 0.013 0.000 0.953 135 S CB 2.019 65.217 63.200 -0.003 0.000 1.107 135 S HN 0.901 nan 8.310 nan 0.000 0.503 136 V N 1.848 121.762 119.914 -0.001 0.000 2.709 136 V HA 0.676 4.797 4.120 0.002 0.000 0.308 136 V C -0.933 175.091 176.094 -0.117 0.000 1.062 136 V CA -0.131 62.157 62.300 -0.021 0.000 0.901 136 V CB 2.146 34.011 31.823 0.071 0.000 1.003 136 V HN 0.896 nan 8.190 nan 0.000 0.425 137 T N 7.980 122.455 114.554 -0.132 0.000 2.797 137 T HA 0.681 5.032 4.350 0.002 0.000 0.279 137 T C -0.436 174.114 174.700 -0.250 0.000 0.991 137 T CA -0.178 61.819 62.100 -0.171 0.000 0.979 137 T CB 0.922 69.742 68.868 -0.081 0.000 0.943 137 T HN 0.552 nan 8.240 nan 0.000 0.444 138 L N 1.605 122.618 121.223 -0.350 0.000 2.256 138 L HA 1.009 5.350 4.340 0.002 0.000 0.261 138 L C 0.557 177.306 176.870 -0.201 0.000 1.022 138 L CA -1.137 53.483 54.840 -0.366 0.000 0.828 138 L CB 2.056 43.749 42.059 -0.610 0.000 1.374 138 L HN 0.795 nan 8.230 nan 0.000 0.436 139 G N -0.951 107.865 108.800 0.028 0.000 2.559 139 G HA2 0.551 4.512 3.960 0.002 0.000 0.291 139 G HA3 0.551 4.512 3.960 0.002 0.000 0.291 139 G C -2.246 172.929 174.900 0.459 0.000 1.424 139 G CA -0.356 44.933 45.100 0.316 0.000 0.786 139 G HN 0.591 nan 8.290 nan 0.000 0.485 140 c N 0.184 119.023 118.600 0.398 0.000 2.547 140 c HA 0.742 5.313 4.570 0.002 0.000 0.313 140 c C -0.179 174.007 174.090 0.160 0.000 1.191 140 c CA -0.622 55.818 56.329 0.184 0.000 1.474 140 c CB 1.013 43.507 42.510 -0.026 0.000 2.081 140 c HN 0.721 nan 8.230 nan 0.000 0.476 141 L N 3.570 124.883 121.223 0.150 0.000 2.287 141 L HA 0.678 5.019 4.340 0.002 0.000 0.287 141 L C -1.049 175.878 176.870 0.096 0.000 1.022 141 L CA -0.193 54.741 54.840 0.158 0.000 0.814 141 L CB 1.369 43.560 42.059 0.220 0.000 1.217 141 L HN 0.512 nan 8.230 nan 0.000 0.420 142 V N 5.843 125.815 119.914 0.097 0.000 2.284 142 V HA 0.374 4.496 4.120 0.002 0.000 0.274 142 V C -0.012 176.185 176.094 0.171 0.000 1.023 142 V CA -0.665 61.671 62.300 0.061 0.000 0.808 142 V CB 1.319 33.166 31.823 0.039 0.000 1.035 142 V HN 0.704 nan 8.190 nan 0.000 0.445 143 K N 2.116 122.568 120.400 0.088 0.000 2.221 143 K HA 0.677 4.998 4.320 0.002 0.000 0.243 143 K C 0.997 177.662 176.600 0.109 0.000 0.968 143 K CA -0.080 56.279 56.287 0.120 0.000 0.846 143 K CB 1.852 34.450 32.500 0.162 0.000 1.141 143 K HN 0.821 nan 8.250 nan 0.000 0.434 144 G N 1.537 110.375 108.800 0.063 0.000 2.160 144 G HA2 -0.271 3.690 3.960 0.002 0.000 0.251 144 G HA3 -0.271 3.690 3.960 0.002 0.000 0.251 144 G C -0.423 174.530 174.900 0.088 0.000 1.008 144 G CA 0.989 46.119 45.100 0.051 0.000 0.724 144 G HN 0.621 nan 8.290 nan 0.000 0.514 145 Y N -1.819 118.504 120.300 0.039 0.000 2.488 145 Y HA 0.857 5.408 4.550 0.002 0.000 0.325 145 Y C -0.351 175.702 175.900 0.254 0.000 1.204 145 Y CA -2.683 55.408 58.100 -0.014 0.000 1.229 145 Y CB 1.360 39.613 38.460 -0.344 0.000 1.274 145 Y HN 0.370 nan 8.280 nan 0.000 0.493 146 F N 3.276 123.387 119.950 0.268 0.000 2.635 146 F HA 0.607 5.135 4.527 0.002 0.000 0.314 146 F C -2.979 173.086 175.800 0.442 0.000 1.119 146 F CA -2.060 56.158 58.000 0.362 0.000 1.000 146 F CB 2.329 41.456 39.000 0.212 0.000 1.278 146 F HN 0.459 nan 8.300 nan 0.000 0.446 147 P HA 0.266 nan 4.420 nan 0.000 0.314 147 P C -1.013 176.201 177.300 -0.144 0.000 1.306 147 P CA -0.298 62.364 63.100 -0.730 0.000 0.782 147 P CB 1.082 32.255 31.700 -0.877 0.000 1.337 148 E N 0.201 120.164 120.200 -0.395 0.000 2.408 148 E HA 0.211 4.562 4.350 0.002 0.000 0.259 148 E C -1.725 174.791 176.600 -0.138 0.000 1.110 148 E CA -0.822 55.403 56.400 -0.291 0.000 0.929 148 E CB -0.358 29.085 29.700 -0.428 0.000 0.971 148 E HN 0.410 nan 8.360 nan 0.000 0.438 149 P HA 0.254 nan 4.420 nan 0.000 0.285 149 P C -0.749 176.496 177.300 -0.092 0.000 1.280 149 P CA -0.624 62.420 63.100 -0.093 0.000 0.862 149 P CB 1.205 32.856 31.700 -0.082 0.000 1.153 150 V N -2.265 117.531 119.914 -0.195 0.000 2.769 150 V HA 0.721 4.843 4.120 0.002 0.000 0.312 150 V C -0.376 175.623 176.094 -0.158 0.000 1.058 150 V CA -0.277 61.869 62.300 -0.256 0.000 0.952 150 V CB 1.514 33.005 31.823 -0.553 0.000 1.019 150 V HN 0.536 nan 8.190 nan 0.000 0.445 151 T N 5.316 119.785 114.554 -0.142 0.000 2.855 151 T HA 0.700 5.052 4.350 0.002 0.000 0.281 151 T C -0.853 173.765 174.700 -0.137 0.000 1.007 151 T CA -0.353 61.680 62.100 -0.112 0.000 1.009 151 T CB 1.104 69.916 68.868 -0.093 0.000 0.983 151 T HN 0.931 nan 8.240 nan 0.000 0.455 152 L N 3.710 124.854 121.223 -0.132 0.000 2.470 152 L HA 0.746 5.088 4.340 0.002 0.000 0.268 152 L C -0.350 176.401 176.870 -0.198 0.000 0.964 152 L CA -0.369 54.350 54.840 -0.202 0.000 0.839 152 L CB 1.950 43.875 42.059 -0.223 0.000 1.276 152 L HN 0.823 nan 8.230 nan 0.000 0.403 153 T N -0.738 113.664 114.554 -0.252 0.000 2.888 153 T HA 0.636 4.988 4.350 0.002 0.000 0.288 153 T C -1.278 173.210 174.700 -0.354 0.000 1.063 153 T CA -0.623 61.365 62.100 -0.186 0.000 1.010 153 T CB 1.363 70.189 68.868 -0.070 0.000 1.214 153 T HN 0.538 nan 8.240 nan 0.000 0.533 154 W N 0.638 121.924 121.300 -0.025 0.000 2.587 154 W HA 0.534 5.195 4.660 0.002 0.000 0.324 154 W C -0.010 176.502 176.519 -0.012 0.000 1.040 154 W CA -0.480 56.853 57.345 -0.020 0.000 1.222 154 W CB 0.891 30.333 29.460 -0.031 0.000 1.381 154 W HN 0.771 nan 8.180 nan 0.000 0.483 155 N N 1.854 120.689 118.700 0.224 0.000 2.716 155 N HA -0.250 4.491 4.740 0.002 0.000 0.250 155 N C 0.138 175.695 175.510 0.079 0.000 1.033 155 N CA 1.756 54.887 53.050 0.136 0.000 0.727 155 N CB -1.628 36.942 38.487 0.140 0.000 0.950 155 N HN 0.543 nan 8.380 nan 0.000 0.541 156 S N -3.293 112.433 115.700 0.043 0.000 3.635 156 S HA -0.128 4.343 4.470 0.002 0.000 0.328 156 S C 1.328 175.941 174.600 0.022 0.000 1.135 156 S CA 1.642 59.851 58.200 0.015 0.000 0.942 156 S CB -1.614 61.594 63.200 0.014 0.000 0.930 156 S HN 1.651 nan 8.310 nan 0.000 0.512 157 G N -0.201 108.624 108.800 0.041 0.000 2.195 157 G HA2 -0.333 3.628 3.960 0.002 0.000 0.246 157 G HA3 -0.333 3.628 3.960 0.002 0.000 0.246 157 G C 0.901 175.829 174.900 0.046 0.000 0.984 157 G CA 0.941 46.065 45.100 0.041 0.000 0.633 157 G HN 1.735 nan 8.290 nan 0.000 0.525 158 S N -0.749 114.983 115.700 0.053 0.000 2.496 158 S HA 0.381 4.853 4.470 0.002 0.000 0.224 158 S C 1.052 175.682 174.600 0.049 0.000 0.996 158 S CA 0.333 58.559 58.200 0.044 0.000 0.927 158 S CB 0.186 63.409 63.200 0.039 0.000 0.774 158 S HN 0.524 nan 8.310 nan 0.000 0.524 159 L N 2.980 124.252 121.223 0.081 0.000 2.270 159 L HA 0.364 4.705 4.340 0.002 0.000 0.286 159 L C 0.781 177.689 176.870 0.063 0.000 1.059 159 L CA -0.271 54.605 54.840 0.059 0.000 0.839 159 L CB 1.239 43.342 42.059 0.073 0.000 1.221 159 L HN 0.469 nan 8.230 nan 0.000 0.431 160 S N -0.797 114.912 115.700 0.016 0.000 2.575 160 S HA 0.146 4.618 4.470 0.002 0.000 0.230 160 S C 0.800 175.372 174.600 -0.048 0.000 1.062 160 S CA -0.365 57.838 58.200 0.006 0.000 0.913 160 S CB 0.439 63.644 63.200 0.008 0.000 0.837 160 S HN 0.416 nan 8.310 nan 0.000 0.487 161 S N 1.248 116.911 115.700 -0.062 0.000 2.585 161 S HA 0.529 5.000 4.470 0.002 0.000 0.273 161 S C 1.229 175.743 174.600 -0.144 0.000 1.339 161 S CA 0.352 58.497 58.200 -0.091 0.000 1.028 161 S CB 0.579 63.739 63.200 -0.067 0.000 0.906 161 S HN 1.228 nan 8.310 nan 0.000 0.528 162 G N 0.786 109.475 108.800 -0.186 0.000 2.155 162 G HA2 -0.218 3.744 3.960 0.002 0.000 0.257 162 G HA3 -0.218 3.744 3.960 0.002 0.000 0.257 162 G C -0.042 174.652 174.900 -0.344 0.000 0.983 162 G CA 0.107 45.065 45.100 -0.237 0.000 0.676 162 G HN 0.662 nan 8.290 nan 0.000 0.528 163 V N 0.408 120.101 119.914 -0.369 0.000 2.427 163 V HA 0.620 4.741 4.120 0.002 0.000 0.286 163 V C 0.012 175.814 176.094 -0.486 0.000 1.034 163 V CA -0.660 61.452 62.300 -0.313 0.000 0.893 163 V CB 1.572 33.339 31.823 -0.092 0.000 0.982 163 V HN 0.407 nan 8.190 nan 0.000 0.452 164 H N 1.467 120.477 119.070 -0.099 0.000 2.800 164 H HA 0.462 5.019 4.556 0.003 0.000 0.322 164 H C -0.407 174.708 175.328 -0.355 0.000 0.979 164 H CA -0.385 55.479 56.048 -0.306 0.000 1.277 164 H CB 1.450 30.959 29.762 -0.422 0.000 1.484 164 H HN 0.589 nan 8.280 nan 0.000 0.512 165 T N 4.623 119.054 114.554 -0.204 0.000 2.756 165 T HA 0.258 4.610 4.350 0.002 0.000 0.290 165 T C -0.297 174.293 174.700 -0.184 0.000 0.985 165 T CA -0.576 61.484 62.100 -0.066 0.000 0.955 165 T CB 0.029 68.910 68.868 0.021 0.000 0.930 165 T HN 0.224 nan 8.240 nan 0.000 0.451 166 F N 3.754 123.776 119.950 0.120 0.000 2.375 166 F HA 0.421 4.949 4.527 0.002 0.000 0.333 166 F C -1.657 174.196 175.800 0.089 0.000 1.104 166 F CA -2.597 55.460 58.000 0.096 0.000 1.149 166 F CB 0.023 39.075 39.000 0.087 0.000 1.190 166 F HN 0.335 nan 8.300 nan 0.000 0.533 167 P HA 0.121 nan 4.420 nan 0.000 0.266 167 P C -0.827 176.592 177.300 0.198 0.000 1.195 167 P CA -0.290 62.912 63.100 0.171 0.000 0.768 167 P CB 0.358 32.143 31.700 0.142 0.000 0.838 168 A N 2.775 125.705 122.820 0.184 0.000 2.462 168 A HA 0.409 4.731 4.320 0.002 0.000 0.243 168 A C 0.051 177.797 177.584 0.270 0.000 1.076 168 A CA -0.187 51.992 52.037 0.236 0.000 0.773 168 A CB -0.017 19.102 19.000 0.198 0.000 1.010 168 A HN 0.497 nan 8.150 nan 0.000 0.493 169 V N 3.692 123.754 119.914 0.247 0.000 2.604 169 V HA 0.663 4.785 4.120 0.002 0.000 0.305 169 V C -0.705 175.419 176.094 0.050 0.000 1.043 169 V CA -0.962 61.440 62.300 0.170 0.000 0.888 169 V CB 1.477 33.356 31.823 0.094 0.000 0.995 169 V HN 0.931 nan 8.190 nan 0.000 0.429 170 L N 6.418 127.567 121.223 -0.124 0.000 2.313 170 L HA 0.440 4.781 4.340 0.002 0.000 0.282 170 L C 0.989 177.735 176.870 -0.206 0.000 1.092 170 L CA 0.923 55.497 54.840 -0.444 0.000 0.831 170 L CB 1.143 42.898 42.059 -0.507 0.000 1.159 170 L HN 1.003 nan 8.230 nan 0.000 0.442 171 Q N 2.839 122.527 119.800 -0.187 0.000 2.527 171 Q HA 0.204 4.546 4.340 0.002 0.000 0.194 171 Q C -0.491 175.448 176.000 -0.100 0.000 0.963 171 Q CA 0.458 56.199 55.803 -0.102 0.000 0.861 171 Q CB 0.317 29.014 28.738 -0.068 0.000 1.051 171 Q HN 0.639 nan 8.270 nan 0.000 0.605 172 S N 1.439 117.076 115.700 -0.106 0.000 2.259 172 S HA 0.355 4.826 4.470 0.002 0.000 0.181 172 S C -0.954 173.569 174.600 -0.128 0.000 1.589 172 S CA -0.308 57.832 58.200 -0.099 0.000 1.234 172 S CB 0.832 63.991 63.200 -0.068 0.000 1.119 172 S HN 0.501 nan 8.310 nan 0.000 0.458 173 D N 0.328 120.625 120.400 -0.172 0.000 2.946 173 D HA -0.154 4.488 4.640 0.002 0.000 0.202 173 D C -0.121 176.031 176.300 -0.247 0.000 1.068 173 D CA 1.122 54.981 54.000 -0.235 0.000 1.011 173 D CB -1.041 39.622 40.800 -0.228 0.000 1.105 173 D HN 0.494 nan 8.370 nan 0.000 0.425 174 L N -0.597 120.502 121.223 -0.206 0.000 2.333 174 L HA 0.556 4.898 4.340 0.002 0.000 0.263 174 L C -0.156 176.531 176.870 -0.305 0.000 1.014 174 L CA -1.096 53.646 54.840 -0.163 0.000 0.820 174 L CB 1.279 43.291 42.059 -0.078 0.000 1.352 174 L HN -0.205 nan 8.230 nan 0.000 0.421 175 Y N -0.540 119.548 120.300 -0.354 0.000 2.376 175 Y HA 0.531 5.082 4.550 0.002 0.000 0.325 175 Y C 0.186 175.802 175.900 -0.473 0.000 1.199 175 Y CA -0.255 57.518 58.100 -0.544 0.000 1.206 175 Y CB 2.125 39.931 38.460 -1.090 0.000 1.229 175 Y HN 0.378 nan 8.280 nan 0.000 0.480 176 T N 4.337 118.881 114.554 -0.017 0.000 2.921 176 T HA 0.544 4.896 4.350 0.002 0.000 0.297 176 T C -1.690 173.124 174.700 0.190 0.000 1.013 176 T CA -0.628 61.526 62.100 0.089 0.000 0.990 176 T CB 1.202 70.111 68.868 0.068 0.000 1.023 176 T HN 0.428 nan 8.240 nan 0.000 0.447 177 L N 1.671 123.051 121.223 0.262 0.000 2.393 177 L HA 1.021 5.362 4.340 0.002 0.000 0.260 177 L C -0.651 176.346 176.870 0.212 0.000 1.002 177 L CA -0.938 54.052 54.840 0.249 0.000 0.818 177 L CB 1.671 43.896 42.059 0.278 0.000 1.369 177 L HN 0.720 nan 8.230 nan 0.000 0.412 178 S N 0.974 116.826 115.700 0.254 0.000 2.618 178 S HA 0.924 5.395 4.470 0.002 0.000 0.277 178 S C -0.831 174.017 174.600 0.414 0.000 1.138 178 S CA -0.341 58.021 58.200 0.269 0.000 0.844 178 S CB 1.501 64.814 63.200 0.189 0.000 1.127 178 S HN 1.286 nan 8.310 nan 0.000 0.474 179 S N 0.632 116.579 115.700 0.411 0.000 2.566 179 S HA 0.718 5.189 4.470 0.002 0.000 0.273 179 S C -0.973 173.946 174.600 0.531 0.000 1.157 179 S CA -0.364 58.127 58.200 0.486 0.000 0.938 179 S CB 1.301 64.767 63.200 0.443 0.000 1.087 179 S HN 1.493 nan 8.310 nan 0.000 0.474 180 S N 2.665 118.617 115.700 0.420 0.000 2.578 180 S HA 0.870 5.341 4.470 0.002 0.000 0.301 180 S C -0.740 173.785 174.600 -0.126 0.000 1.091 180 S CA -0.715 57.593 58.200 0.180 0.000 1.032 180 S CB 1.644 64.981 63.200 0.228 0.000 1.064 180 S HN 0.984 nan 8.310 nan 0.000 0.508 181 V N 1.610 121.229 119.914 -0.492 0.000 2.709 181 V HA 0.715 4.836 4.120 0.002 0.000 0.308 181 V C -1.012 174.814 176.094 -0.446 0.000 1.062 181 V CA -0.164 61.733 62.300 -0.671 0.000 0.901 181 V CB 2.310 33.313 31.823 -1.366 0.000 1.003 181 V HN 1.131 nan 8.190 nan 0.000 0.425 182 T N 6.108 120.475 114.554 -0.311 0.000 2.786 182 T HA 0.677 5.028 4.350 0.002 0.000 0.283 182 T C -0.537 174.059 174.700 -0.173 0.000 0.992 182 T CA -0.297 61.682 62.100 -0.201 0.000 0.954 182 T CB 1.252 70.053 68.868 -0.111 0.000 0.934 182 T HN 1.023 nan 8.240 nan 0.000 0.440 183 V N 0.635 120.465 119.914 -0.140 0.000 3.074 183 V HA 0.853 4.975 4.120 0.002 0.000 0.314 183 V C 0.414 176.494 176.094 -0.023 0.000 1.117 183 V CA -1.334 60.920 62.300 -0.077 0.000 1.014 183 V CB 1.310 33.096 31.823 -0.062 0.000 1.057 183 V HN 0.888 nan 8.190 nan 0.000 0.438 184 T N -0.175 114.378 114.554 -0.001 0.000 2.932 184 T HA 0.153 4.505 4.350 0.002 0.000 0.312 184 T C 1.336 176.067 174.700 0.052 0.000 1.071 184 T CA 0.373 62.484 62.100 0.019 0.000 1.128 184 T CB 0.764 69.642 68.868 0.017 0.000 0.984 184 T HN 1.574 nan 8.240 nan 0.000 0.549 185 S N 1.189 116.923 115.700 0.057 0.000 2.474 185 S HA -0.119 4.352 4.470 0.002 0.000 0.235 185 S C 1.952 176.600 174.600 0.080 0.000 0.997 185 S CA 0.614 58.867 58.200 0.088 0.000 0.949 185 S CB -0.823 62.420 63.200 0.072 0.000 0.766 185 S HN 0.900 nan 8.310 nan 0.000 0.517 186 S N 0.823 116.555 115.700 0.053 0.000 2.522 186 S HA 0.014 4.486 4.470 0.002 0.000 0.227 186 S C 1.581 176.211 174.600 0.049 0.000 0.986 186 S CA 0.724 58.948 58.200 0.038 0.000 0.929 186 S CB -0.781 62.433 63.200 0.023 0.000 0.769 186 S HN 0.532 nan 8.310 nan 0.000 0.529 187 T N 0.771 115.371 114.554 0.078 0.000 2.668 187 T HA 0.004 4.355 4.350 0.002 0.000 0.258 187 T C 0.156 174.949 174.700 0.156 0.000 1.051 187 T CA 0.894 63.053 62.100 0.098 0.000 1.155 187 T CB -0.177 68.747 68.868 0.093 0.000 0.864 187 T HN 0.711 nan 8.240 nan 0.000 0.413 188 W N 3.349 124.641 121.300 -0.012 0.000 2.606 188 W HA 0.451 5.113 4.660 0.003 0.000 0.332 188 W C -2.267 174.251 176.519 -0.002 0.000 1.052 188 W CA -2.263 55.078 57.345 -0.006 0.000 1.223 188 W CB 1.408 30.860 29.460 -0.014 0.000 1.383 188 W HN -0.076 nan 8.180 nan 0.000 0.524 189 P HA 0.071 nan 4.420 nan 0.000 0.261 189 P C 0.951 178.032 177.300 -0.364 0.000 1.352 189 P CA 0.379 62.852 63.100 -1.045 0.000 0.891 189 P CB 0.783 31.674 31.700 -1.348 0.000 1.383 190 S N -0.039 115.555 115.700 -0.176 0.000 2.374 190 S HA -0.144 4.327 4.470 0.002 0.000 0.227 190 S C 0.986 175.570 174.600 -0.025 0.000 1.037 190 S CA 1.269 59.421 58.200 -0.079 0.000 1.024 190 S CB -0.272 62.907 63.200 -0.036 0.000 0.861 190 S HN 0.444 nan 8.310 nan 0.000 0.456 191 Q N 0.818 120.636 119.800 0.031 0.000 2.309 191 Q HA 0.452 4.793 4.340 0.002 0.000 0.264 191 Q C -0.327 175.760 176.000 0.145 0.000 1.008 191 Q CA -0.561 55.288 55.803 0.075 0.000 0.853 191 Q CB 1.780 30.572 28.738 0.090 0.000 1.314 191 Q HN 0.378 nan 8.270 nan 0.000 0.448 192 S N 1.611 117.394 115.700 0.138 0.000 2.585 192 S HA 0.517 4.988 4.470 0.002 0.000 0.273 192 S C -0.094 174.657 174.600 0.252 0.000 1.339 192 S CA -0.472 57.849 58.200 0.202 0.000 1.028 192 S CB 0.467 63.751 63.200 0.141 0.000 0.906 192 S HN 0.516 nan 8.310 nan 0.000 0.528 193 I N 1.687 122.451 120.570 0.323 0.000 2.499 193 I HA 0.359 4.530 4.170 0.002 0.000 0.288 193 I C -0.602 175.699 176.117 0.306 0.000 1.048 193 I CA -0.379 61.080 61.300 0.266 0.000 1.062 193 I CB 2.425 40.505 38.000 0.132 0.000 1.238 193 I HN 0.668 nan 8.210 nan 0.000 0.426 194 T N 4.341 119.083 114.554 0.313 0.000 2.861 194 T HA 0.347 4.698 4.350 0.002 0.000 0.287 194 T C -0.536 174.225 174.700 0.102 0.000 1.003 194 T CA -0.512 61.711 62.100 0.206 0.000 0.977 194 T CB 1.365 70.300 68.868 0.111 0.000 0.996 194 T HN 0.720 nan 8.240 nan 0.000 0.448 195 c N 3.273 121.744 118.600 -0.215 0.000 2.341 195 c HA 0.705 5.277 4.570 0.002 0.000 0.338 195 c C -0.120 173.736 174.090 -0.390 0.000 1.257 195 c CA -1.136 54.757 56.329 -0.726 0.000 1.883 195 c CB -0.244 41.498 42.510 -1.279 0.000 2.334 195 c HN 0.787 nan 8.230 nan 0.000 0.524 196 N N 2.815 121.297 118.700 -0.363 0.000 2.444 196 N HA 0.489 5.231 4.740 0.002 0.000 0.262 196 N C -1.201 174.171 175.510 -0.230 0.000 0.974 196 N CA -0.262 52.657 53.050 -0.219 0.000 0.933 196 N CB 2.037 40.437 38.487 -0.146 0.000 1.137 196 N HN 0.638 nan 8.380 nan 0.000 0.498 197 V N 1.164 120.965 119.914 -0.189 0.000 2.409 197 V HA 0.672 4.793 4.120 0.002 0.000 0.291 197 V C -0.119 175.891 176.094 -0.140 0.000 1.020 197 V CA -0.794 61.395 62.300 -0.185 0.000 0.848 197 V CB 1.343 33.051 31.823 -0.193 0.000 0.990 197 V HN 0.780 nan 8.190 nan 0.000 0.430 198 A N 3.253 125.993 122.820 -0.133 0.000 2.350 198 A HA 0.757 5.079 4.320 0.002 0.000 0.324 198 A C -0.619 176.915 177.584 -0.084 0.000 1.118 198 A CA -0.488 51.490 52.037 -0.098 0.000 0.783 198 A CB 0.955 19.901 19.000 -0.090 0.000 1.236 198 A HN 0.998 nan 8.150 nan 0.000 0.457 199 H N 4.107 123.068 119.070 -0.181 0.000 2.761 199 H HA 0.271 4.829 4.556 0.002 0.000 0.263 199 H C -2.377 172.876 175.328 -0.125 0.000 1.292 199 H CA -1.723 54.202 56.048 -0.204 0.000 1.540 199 H CB 1.599 31.217 29.762 -0.241 0.000 1.569 199 H HN 0.381 nan 8.280 nan 0.000 0.510 200 P HA -0.152 nan 4.420 nan 0.000 0.216 200 P C 1.406 178.518 177.300 -0.313 0.000 1.150 200 P CA 1.768 64.727 63.100 -0.236 0.000 0.843 200 P CB 0.169 31.767 31.700 -0.170 0.000 0.787 201 A N -0.198 122.306 122.820 -0.528 0.000 2.019 201 A HA -0.124 4.198 4.320 0.002 0.000 0.219 201 A C 2.049 179.462 177.584 -0.285 0.000 1.164 201 A CA 1.981 53.779 52.037 -0.398 0.000 0.644 201 A CB -1.167 17.613 19.000 -0.365 0.000 0.805 201 A HN 0.362 nan 8.150 nan 0.000 0.449 202 S N -2.091 113.401 115.700 -0.347 0.000 2.554 202 S HA 0.270 4.741 4.470 0.002 0.000 0.226 202 S C 0.510 175.081 174.600 -0.047 0.000 0.980 202 S CA 0.636 58.800 58.200 -0.061 0.000 0.939 202 S CB -0.334 62.960 63.200 0.156 0.000 0.832 202 S HN 0.630 nan 8.310 nan 0.000 0.486 203 S N 1.353 116.992 115.700 -0.102 0.000 3.549 203 S HA -0.140 4.332 4.470 0.002 0.000 0.366 203 S C 0.149 174.727 174.600 -0.037 0.000 1.012 203 S CA 1.000 59.160 58.200 -0.068 0.000 1.141 203 S CB -2.251 60.923 63.200 -0.045 0.000 0.910 203 S HN 0.770 nan 8.310 nan 0.000 0.471 204 T N 2.159 116.700 114.554 -0.023 0.000 2.806 204 T HA 0.468 4.820 4.350 0.002 0.000 0.290 204 T C 0.121 174.803 174.700 -0.029 0.000 0.966 204 T CA -0.250 61.849 62.100 -0.002 0.000 1.060 204 T CB 1.195 70.088 68.868 0.042 0.000 0.927 204 T HN 0.279 nan 8.240 nan 0.000 0.485 205 K N 3.138 123.517 120.400 -0.035 0.000 2.668 205 K HA 0.543 4.865 4.320 0.002 0.000 0.246 205 K C -1.096 175.476 176.600 -0.047 0.000 0.976 205 K CA -0.605 55.653 56.287 -0.048 0.000 0.902 205 K CB 0.994 33.468 32.500 -0.044 0.000 1.172 205 K HN 0.523 nan 8.250 nan 0.000 0.452 206 V N -0.625 119.251 119.914 -0.063 0.000 3.001 206 V HA 0.657 4.778 4.120 0.002 0.000 0.314 206 V C -1.089 174.961 176.094 -0.073 0.000 1.099 206 V CA -0.879 61.386 62.300 -0.059 0.000 0.989 206 V CB 2.145 33.934 31.823 -0.056 0.000 1.040 206 V HN 0.530 nan 8.190 nan 0.000 0.434 207 D N 1.785 122.153 120.400 -0.053 0.000 2.375 207 D HA 0.609 5.251 4.640 0.002 0.000 0.247 207 D C -0.839 175.441 176.300 -0.034 0.000 1.061 207 D CA -0.230 53.738 54.000 -0.053 0.000 0.834 207 D CB 2.184 42.968 40.800 -0.026 0.000 1.247 207 D HN 0.761 nan 8.370 nan 0.000 0.489 208 K N 1.650 122.025 120.400 -0.042 0.000 2.483 208 K HA 0.248 4.569 4.320 0.002 0.000 0.256 208 K C -0.633 175.998 176.600 0.051 0.000 0.961 208 K CA -0.706 55.581 56.287 -0.000 0.000 0.873 208 K CB 0.956 33.446 32.500 -0.017 0.000 1.107 208 K HN 0.111 nan 8.250 nan 0.000 0.432 209 K N 4.920 125.371 120.400 0.084 0.000 2.368 209 K HA 0.194 4.515 4.320 0.002 0.000 0.282 209 K C -0.367 176.342 176.600 0.182 0.000 1.035 209 K CA -0.469 55.901 56.287 0.138 0.000 0.973 209 K CB 0.484 33.057 32.500 0.122 0.000 0.957 209 K HN 0.531 nan 8.250 nan 0.000 0.474 210 I N 4.991 125.713 120.570 0.253 0.000 2.287 210 I HA 0.153 4.324 4.170 0.002 0.000 0.290 210 I C 0.209 176.603 176.117 0.462 0.000 1.069 210 I CA -0.029 61.448 61.300 0.295 0.000 1.237 210 I CB 0.536 38.661 38.000 0.208 0.000 1.418 210 I HN 0.673 nan 8.210 nan 0.000 0.481 211 E N 7.616 128.026 120.200 0.349 0.000 2.248 211 E HA 0.428 4.780 4.350 0.002 0.000 0.272 211 E C -2.167 174.648 176.600 0.359 0.000 1.008 211 E CA -1.658 54.922 56.400 0.300 0.000 0.856 211 E CB 1.124 30.914 29.700 0.151 0.000 1.120 211 E HN 0.349 nan 8.360 nan 0.000 0.397 212 P HA 0.082 nan 4.420 nan 0.000 0.274 212 P C -0.409 176.960 177.300 0.115 0.000 1.231 212 P CA -0.165 63.008 63.100 0.121 0.000 0.790 212 P CB 0.640 32.132 31.700 -0.347 0.000 0.951 213 R N 0.756 121.344 120.500 0.146 0.000 2.629 213 R HA 0.600 4.941 4.340 0.002 0.000 0.386 213 R C 0.320 176.655 176.300 0.059 0.000 1.071 213 R CA -0.471 55.683 56.100 0.090 0.000 1.104 213 R CB 0.058 30.416 30.300 0.097 0.000 1.370 213 R HN 0.587 nan 8.270 nan 0.000 0.574 214 G N 1.405 110.231 108.800 0.043 0.000 2.320 214 G HA2 0.293 4.254 3.960 0.002 0.000 0.296 214 G HA3 0.293 4.254 3.960 0.002 0.000 0.296 214 G C -2.644 172.258 174.900 0.005 0.000 1.306 214 G CA -1.059 44.054 45.100 0.021 0.000 0.836 214 G HN 0.046 nan 8.290 nan 0.000 0.517 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 215 P CB 0.000 31.699 31.700 -0.001 0.000 0.726