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 2wnj_1_C DATA FIRST_RESID -6 DATA SEQUENCE KDDDDKLHSQ ANLMRLKSDL FNRSPMYPGP TKDDPLTVTL GFTLQDIVKA DATA SEQUENCE DSSTNEVDLV YYEQQRWKLN SLMWDPNEYG NITDFRTSAA DIWTPDITAY DATA SEQUENCE SSTRPVQVLS PQIAVVTHDG SVMFIPAQRL SFMcDPTGVD SEEGATcAVK DATA SEQUENCE FGSWVYSGFE IDLKTDTDQV DLSSYYASSK YEILSATQTR QVQHYSCCPE DATA SEQUENCE PYIDVNLVVK FRER 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 -6 K HA 0.000 nan 4.320 nan 0.000 0.191 -6 K C 0.000 176.557 176.600 -0.071 0.000 0.988 -6 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 -6 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 -5 D N 2.091 122.461 120.400 -0.051 0.000 2.183 -5 D HA -0.060 4.581 4.640 0.001 0.000 0.203 -5 D C 1.067 177.328 176.300 -0.065 0.000 0.969 -5 D CA 1.317 55.288 54.000 -0.047 0.000 0.842 -5 D CB 0.033 40.817 40.800 -0.027 0.000 0.957 -5 D HN 0.200 nan 8.370 nan 0.000 0.484 -4 D N -0.018 120.340 120.400 -0.071 0.000 2.194 -4 D HA -0.068 4.572 4.640 0.001 0.000 0.204 -4 D C 1.347 177.564 176.300 -0.139 0.000 0.964 -4 D CA 0.625 54.577 54.000 -0.079 0.000 0.846 -4 D CB -0.000 40.766 40.800 -0.056 0.000 0.962 -4 D HN 0.124 nan 8.370 nan 0.000 0.490 -3 D N 0.559 120.841 120.400 -0.196 0.000 2.144 -3 D HA -0.126 4.515 4.640 0.001 0.000 0.200 -3 D C 1.288 177.200 176.300 -0.647 0.000 0.978 -3 D CA 0.768 54.520 54.000 -0.414 0.000 0.833 -3 D CB -0.032 40.548 40.800 -0.365 0.000 0.961 -3 D HN 0.181 nan 8.370 nan 0.000 0.470 -2 D N 0.989 121.197 120.400 -0.319 0.000 2.123 -2 D HA -0.109 4.531 4.640 0.001 0.000 0.196 -2 D C 2.001 178.246 176.300 -0.092 0.000 0.992 -2 D CA 0.895 54.806 54.000 -0.148 0.000 0.833 -2 D CB -0.028 40.744 40.800 -0.047 0.000 0.954 -2 D HN 0.207 nan 8.370 nan 0.000 0.455 -1 K N -0.043 120.300 120.400 -0.095 0.000 2.025 -1 K HA -0.020 4.301 4.320 0.001 0.000 0.207 -1 K C 2.305 178.880 176.600 -0.042 0.000 1.049 -1 K CA 0.394 56.653 56.287 -0.048 0.000 0.933 -1 K CB -0.180 32.295 32.500 -0.041 0.000 0.714 -1 K HN 0.112 nan 8.250 nan 0.000 0.438 0 L N 0.308 121.478 121.223 -0.089 0.000 2.042 0 L HA -0.239 4.102 4.340 0.001 0.000 0.210 0 L C 2.237 179.143 176.870 0.059 0.000 1.076 0 L CA 1.532 56.348 54.840 -0.040 0.000 0.749 0 L CB -0.342 41.677 42.059 -0.065 0.000 0.893 0 L HN 0.379 nan 8.230 nan 0.000 0.432 1 H N -1.756 117.310 119.070 -0.006 0.000 2.389 1 H HA -0.149 4.407 4.556 0.001 0.000 0.299 1 H C 2.534 177.859 175.328 -0.005 0.000 1.081 1 H CA 1.141 57.185 56.048 -0.007 0.000 1.345 1 H CB 0.071 29.830 29.762 -0.005 0.000 1.393 1 H HN 0.433 nan 8.280 nan 0.000 0.520 2 S N 0.957 116.726 115.700 0.116 0.000 2.382 2 S HA -0.226 4.244 4.470 0.001 0.000 0.228 2 S C 1.970 176.590 174.600 0.034 0.000 1.027 2 S CA 1.234 59.473 58.200 0.065 0.000 0.991 2 S CB -0.201 63.026 63.200 0.045 0.000 0.823 2 S HN 0.475 nan 8.310 nan 0.000 0.469 3 Q N 1.155 120.971 119.800 0.026 0.000 2.079 3 Q HA 0.057 4.397 4.340 0.001 0.000 0.200 3 Q C 2.709 178.704 176.000 -0.008 0.000 0.974 3 Q CA 1.366 57.170 55.803 0.001 0.000 0.840 3 Q CB -0.589 28.150 28.738 0.001 0.000 0.898 3 Q HN 0.767 nan 8.270 nan 0.000 0.430 4 A N 1.724 124.557 122.820 0.021 0.000 1.883 4 A HA -0.251 4.069 4.320 0.001 0.000 0.217 4 A C 1.825 179.404 177.584 -0.008 0.000 1.186 4 A CA 1.762 53.805 52.037 0.011 0.000 0.624 4 A CB -0.604 18.421 19.000 0.040 0.000 0.822 4 A HN 0.296 nan 8.150 nan 0.000 0.444 5 N N -0.394 118.313 118.700 0.012 0.000 2.120 5 N HA -0.129 4.611 4.740 0.001 0.000 0.188 5 N C 1.597 177.081 175.510 -0.045 0.000 1.024 5 N CA 1.513 54.580 53.050 0.029 0.000 0.852 5 N CB -0.528 37.995 38.487 0.060 0.000 1.003 5 N HN 0.408 nan 8.380 nan 0.000 0.424 6 L N 0.480 121.640 121.223 -0.105 0.000 2.056 6 L HA 0.021 4.361 4.340 0.001 0.000 0.207 6 L C 2.023 178.711 176.870 -0.304 0.000 1.078 6 L CA 1.338 56.029 54.840 -0.249 0.000 0.749 6 L CB -0.685 41.266 42.059 -0.181 0.000 0.901 6 L HN -0.018 nan 8.230 nan 0.000 0.433 7 M N -0.393 119.100 119.600 -0.178 0.000 2.082 7 M HA -0.224 4.256 4.480 0.001 0.000 0.258 7 M C 2.493 178.686 176.300 -0.180 0.000 1.069 7 M CA 1.745 56.950 55.300 -0.158 0.000 1.102 7 M CB -0.798 31.753 32.600 -0.082 0.000 1.336 7 M HN 0.236 nan 8.290 nan 0.000 0.404 8 R N -0.474 119.950 120.500 -0.127 0.000 2.073 8 R HA -0.180 4.160 4.340 0.001 0.000 0.234 8 R C 2.087 178.277 176.300 -0.185 0.000 1.134 8 R CA 1.487 57.541 56.100 -0.076 0.000 0.952 8 R CB -0.562 29.761 30.300 0.038 0.000 0.850 8 R HN 0.323 nan 8.270 nan 0.000 0.433 9 L N 1.465 122.445 121.223 -0.405 0.000 2.012 9 L HA -0.189 4.152 4.340 0.001 0.000 0.210 9 L C 1.681 178.024 176.870 -0.878 0.000 1.073 9 L CA 1.956 56.212 54.840 -0.974 0.000 0.748 9 L CB -0.390 40.862 42.059 -1.345 0.000 0.891 9 L HN 0.101 nan 8.230 nan 0.000 0.431 10 K N -1.067 118.843 120.400 -0.816 0.000 2.057 10 K HA -0.125 4.195 4.320 0.001 0.000 0.206 10 K C 2.321 178.595 176.600 -0.544 0.000 1.050 10 K CA 1.332 57.097 56.287 -0.870 0.000 0.935 10 K CB -0.400 31.745 32.500 -0.591 0.000 0.715 10 K HN 0.405 nan 8.250 nan 0.000 0.439 11 S N 1.482 117.007 115.700 -0.292 0.000 2.365 11 S HA -0.210 4.261 4.470 0.001 0.000 0.225 11 S C 1.481 175.996 174.600 -0.140 0.000 1.039 11 S CA 1.886 60.004 58.200 -0.137 0.000 1.033 11 S CB -0.321 62.827 63.200 -0.087 0.000 0.887 11 S HN 0.192 nan 8.310 nan 0.000 0.447 12 D N 0.968 121.253 120.400 -0.191 0.000 2.117 12 D HA -0.032 4.609 4.640 0.001 0.000 0.197 12 D C 1.948 178.154 176.300 -0.157 0.000 0.987 12 D CA 0.968 54.895 54.000 -0.122 0.000 0.829 12 D CB -0.378 40.385 40.800 -0.061 0.000 0.961 12 D HN 0.393 nan 8.370 nan 0.000 0.460 13 L N -0.962 120.041 121.223 -0.366 0.000 2.131 13 L HA -0.013 4.328 4.340 0.001 0.000 0.206 13 L C 2.059 178.861 176.870 -0.113 0.000 1.087 13 L CA 0.786 55.419 54.840 -0.345 0.000 0.767 13 L CB -0.167 41.479 42.059 -0.689 0.000 0.917 13 L HN 0.028 nan 8.230 nan 0.000 0.441 14 F N -1.250 118.691 119.950 -0.015 0.000 2.559 14 F HA 0.065 4.593 4.527 0.000 0.000 0.286 14 F C 1.945 177.756 175.800 0.017 0.000 1.108 14 F CA 0.208 58.217 58.000 0.015 0.000 1.436 14 F CB 0.115 39.117 39.000 0.002 0.000 1.130 14 F HN 0.050 nan 8.300 nan 0.000 0.584 15 N N -0.064 118.724 118.700 0.147 0.000 2.368 15 N HA 0.087 4.828 4.740 0.001 0.000 0.178 15 N C 0.928 176.477 175.510 0.065 0.000 1.076 15 N CA 0.046 53.153 53.050 0.095 0.000 0.889 15 N CB 0.254 38.777 38.487 0.060 0.000 1.040 15 N HN 0.094 nan 8.380 nan 0.000 0.463 16 R N 0.276 120.807 120.500 0.051 0.000 2.546 16 R HA 0.294 4.634 4.340 0.001 0.000 0.320 16 R C -0.757 175.576 176.300 0.055 0.000 1.021 16 R CA 0.001 56.127 56.100 0.043 0.000 1.088 16 R CB 0.900 31.216 30.300 0.027 0.000 1.278 16 R HN -0.047 nan 8.270 nan 0.000 0.557 17 S N 0.972 116.718 115.700 0.078 0.000 2.575 17 S HA 0.412 4.883 4.470 0.001 0.000 0.278 17 S C -2.656 172.011 174.600 0.112 0.000 1.139 17 S CA -1.471 56.783 58.200 0.091 0.000 0.954 17 S CB 2.284 65.545 63.200 0.101 0.000 1.054 17 S HN -0.099 nan 8.310 nan 0.000 0.483 18 P HA 0.155 nan 4.420 nan 0.000 0.267 18 P C -0.249 177.132 177.300 0.134 0.000 1.200 18 P CA -0.476 62.684 63.100 0.100 0.000 0.772 18 P CB 0.248 31.993 31.700 0.076 0.000 0.855 19 M N 3.846 123.526 119.600 0.133 0.000 2.248 19 M HA 0.060 4.541 4.480 0.001 0.000 0.345 19 M C -0.655 175.757 176.300 0.187 0.000 1.243 19 M CA -0.281 55.123 55.300 0.173 0.000 1.090 19 M CB -0.428 32.257 32.600 0.142 0.000 1.683 19 M HN 0.301 nan 8.290 nan 0.000 0.450 20 Y N 8.586 128.946 120.300 0.101 0.000 2.721 20 Y HA 0.228 4.779 4.550 0.000 0.000 0.329 20 Y C -1.662 174.233 175.900 -0.008 0.000 1.211 20 Y CA -1.298 56.818 58.100 0.026 0.000 1.512 20 Y CB 0.215 38.682 38.460 0.011 0.000 1.249 20 Y HN 0.670 nan 8.280 nan 0.000 0.549 21 P HA 0.190 nan 4.420 nan 0.000 0.249 21 P C 0.245 177.177 177.300 -0.614 0.000 1.241 21 P CA 1.084 63.961 63.100 -0.371 0.000 0.781 21 P CB -0.195 31.360 31.700 -0.242 0.000 1.088 22 G N 1.290 109.184 108.800 -1.510 0.000 2.746 22 G HA2 -0.116 3.844 3.960 0.001 0.000 0.685 22 G HA3 -0.116 3.844 3.960 0.001 0.000 0.685 22 G C -3.136 171.045 174.900 -1.199 0.000 1.350 22 G CA -0.808 43.382 45.100 -1.516 0.000 0.837 22 G HN 0.081 nan 8.290 nan 0.000 0.564 23 P HA 0.484 nan 4.420 nan 0.000 0.274 23 P C 0.334 177.447 177.300 -0.311 0.000 1.237 23 P CA 0.622 63.422 63.100 -0.500 0.000 0.793 23 P CB 1.351 32.743 31.700 -0.513 0.000 0.977 24 T N -2.718 111.742 114.554 -0.156 0.000 2.804 24 T HA 0.355 4.705 4.350 0.001 0.000 0.290 24 T C 1.049 175.742 174.700 -0.012 0.000 1.099 24 T CA -0.839 61.232 62.100 -0.048 0.000 1.011 24 T CB 1.314 70.153 68.868 -0.048 0.000 1.291 24 T HN 0.182 nan 8.240 nan 0.000 0.523 25 K N 0.058 120.465 120.400 0.013 0.000 2.147 25 K HA -0.090 4.230 4.320 0.001 0.000 0.205 25 K C 1.135 177.746 176.600 0.018 0.000 1.049 25 K CA 1.622 57.925 56.287 0.026 0.000 0.936 25 K CB -0.188 32.295 32.500 -0.027 0.000 0.722 25 K HN 0.534 nan 8.250 nan 0.000 0.446 26 D N 0.495 120.893 120.400 -0.002 0.000 2.317 26 D HA -0.076 4.565 4.640 0.001 0.000 0.211 26 D C 0.105 176.406 176.300 0.003 0.000 0.966 26 D CA 1.013 55.013 54.000 -0.000 0.000 0.876 26 D CB 0.136 40.932 40.800 -0.007 0.000 0.927 26 D HN 0.114 nan 8.370 nan 0.000 0.519 27 D N 0.130 120.527 120.400 -0.006 0.000 2.735 27 D HA 0.146 4.786 4.640 0.001 0.000 0.291 27 D C -2.660 173.627 176.300 -0.021 0.000 1.205 27 D CA -1.831 52.167 54.000 -0.003 0.000 0.777 27 D CB 1.221 42.026 40.800 0.008 0.000 1.234 27 D HN -0.090 nan 8.370 nan 0.000 0.520 28 P HA 0.330 nan 4.420 nan 0.000 0.276 28 P C -0.828 176.452 177.300 -0.034 0.000 1.261 28 P CA -0.767 62.315 63.100 -0.030 0.000 0.800 28 P CB 1.578 33.281 31.700 0.005 0.000 1.066 29 L N 0.237 121.430 121.223 -0.051 0.000 2.401 29 L HA 0.513 4.853 4.340 0.001 0.000 0.266 29 L C -0.688 176.193 176.870 0.018 0.000 0.991 29 L CA -0.116 54.713 54.840 -0.018 0.000 0.818 29 L CB 2.164 44.184 42.059 -0.064 0.000 1.321 29 L HN 0.262 nan 8.230 nan 0.000 0.413 30 T N 3.364 117.954 114.554 0.059 0.000 2.770 30 T HA 0.568 4.918 4.350 0.001 0.000 0.283 30 T C -0.691 174.091 174.700 0.138 0.000 0.988 30 T CA -0.346 61.798 62.100 0.073 0.000 0.957 30 T CB 1.155 70.053 68.868 0.050 0.000 0.930 30 T HN 0.316 nan 8.240 nan 0.000 0.443 31 V N 4.248 124.247 119.914 0.142 0.000 2.394 31 V HA 0.343 4.464 4.120 0.001 0.000 0.282 31 V C 0.612 176.793 176.094 0.145 0.000 1.031 31 V CA -0.696 61.726 62.300 0.204 0.000 0.881 31 V CB 1.433 33.359 31.823 0.172 0.000 0.982 31 V HN 0.915 nan 8.190 nan 0.000 0.451 32 T N 6.697 121.338 114.554 0.146 0.000 2.780 32 T HA 0.547 4.898 4.350 0.001 0.000 0.294 32 T C -0.500 174.228 174.700 0.047 0.000 0.949 32 T CA -0.139 62.007 62.100 0.076 0.000 1.074 32 T CB 0.926 69.825 68.868 0.051 0.000 0.910 32 T HN 0.303 nan 8.240 nan 0.000 0.501 33 L N 3.178 124.401 121.223 0.000 0.000 2.362 33 L HA 0.818 5.158 4.340 0.001 0.000 0.275 33 L C 0.071 176.847 176.870 -0.157 0.000 0.998 33 L CA -0.024 54.753 54.840 -0.105 0.000 0.820 33 L CB 1.653 43.674 42.059 -0.062 0.000 1.270 33 L HN 0.802 nan 8.230 nan 0.000 0.415 34 G N 2.797 111.403 108.800 -0.323 0.000 2.659 34 G HA2 0.636 4.596 3.960 0.001 0.000 0.296 34 G HA3 0.636 4.596 3.960 0.001 0.000 0.296 34 G C -1.903 172.699 174.900 -0.497 0.000 1.369 34 G CA -0.358 44.596 45.100 -0.244 0.000 0.937 34 G HN 0.260 nan 8.290 nan 0.000 0.485 35 F N 0.223 120.111 119.950 -0.103 0.000 2.520 35 F HA 0.576 5.103 4.527 0.001 0.000 0.322 35 F C 0.418 176.199 175.800 -0.032 0.000 1.103 35 F CA -0.635 57.296 58.000 -0.115 0.000 0.926 35 F CB 3.112 41.955 39.000 -0.262 0.000 1.154 35 F HN 0.237 nan 8.300 nan 0.000 0.453 36 T N 4.498 119.165 114.554 0.188 0.000 2.842 36 T HA 0.359 4.710 4.350 0.001 0.000 0.308 36 T C -0.920 173.847 174.700 0.111 0.000 1.041 36 T CA -0.385 61.782 62.100 0.113 0.000 0.964 36 T CB 0.673 69.585 68.868 0.072 0.000 0.972 36 T HN 0.341 nan 8.240 nan 0.000 0.460 37 L N 4.130 125.433 121.223 0.133 0.000 2.278 37 L HA 0.365 4.706 4.340 0.001 0.000 0.287 37 L C 1.100 178.088 176.870 0.196 0.000 1.072 37 L CA 0.401 55.359 54.840 0.197 0.000 0.819 37 L CB 0.782 42.958 42.059 0.195 0.000 1.176 37 L HN 0.620 nan 8.230 nan 0.000 0.435 38 Q N 1.936 121.767 119.800 0.051 0.000 2.349 38 Q HA 0.181 4.521 4.340 0.001 0.000 0.209 38 Q C -0.456 175.379 176.000 -0.275 0.000 0.920 38 Q CA 0.485 56.212 55.803 -0.128 0.000 0.901 38 Q CB 0.685 29.270 28.738 -0.255 0.000 1.021 38 Q HN 0.702 nan 8.270 nan 0.000 0.519 39 D N -1.044 119.303 120.400 -0.088 0.000 2.745 39 D HA 0.271 4.911 4.640 0.001 0.000 0.221 39 D C -1.673 174.719 176.300 0.154 0.000 1.237 39 D CA -0.391 53.531 54.000 -0.130 0.000 0.781 39 D CB 1.465 42.200 40.800 -0.109 0.000 1.575 39 D HN -0.068 nan 8.370 nan 0.000 0.482 40 I N 3.794 124.524 120.570 0.266 0.000 2.291 40 I HA 0.176 4.346 4.170 0.001 0.000 0.290 40 I C 1.303 177.551 176.117 0.218 0.000 1.050 40 I CA -0.539 60.849 61.300 0.146 0.000 1.245 40 I CB 1.604 39.577 38.000 -0.045 0.000 1.405 40 I HN 0.281 nan 8.210 nan 0.000 0.478 41 V N 5.178 125.177 119.914 0.141 0.000 2.446 41 V HA 0.011 4.131 4.120 0.001 0.000 0.244 41 V C 0.748 176.972 176.094 0.218 0.000 1.039 41 V CA 1.197 63.591 62.300 0.156 0.000 1.045 41 V CB -0.318 31.553 31.823 0.081 0.000 0.681 41 V HN 0.691 nan 8.190 nan 0.000 0.459 42 K N -0.401 120.087 120.400 0.147 0.000 2.542 42 K HA 0.662 4.982 4.320 0.001 0.000 0.259 42 K C -1.752 174.851 176.600 0.004 0.000 0.932 42 K CA -0.316 56.059 56.287 0.146 0.000 0.820 42 K CB 2.239 34.791 32.500 0.086 0.000 1.345 42 K HN 0.128 nan 8.250 nan 0.000 0.432 43 A N 3.038 125.876 122.820 0.031 0.000 2.375 43 A HA 0.305 4.626 4.320 0.001 0.000 0.291 43 A C -1.524 176.078 177.584 0.030 0.000 1.160 43 A CA -0.613 51.392 52.037 -0.052 0.000 0.747 43 A CB 1.092 20.012 19.000 -0.134 0.000 1.170 43 A HN 0.666 nan 8.150 nan 0.000 0.458 44 D N 2.730 123.124 120.400 -0.010 0.000 2.412 44 D HA 0.247 4.887 4.640 0.001 0.000 0.224 44 D C 1.213 177.509 176.300 -0.007 0.000 1.093 44 D CA 0.335 54.336 54.000 0.003 0.000 0.850 44 D CB 1.179 41.973 40.800 -0.011 0.000 1.046 44 D HN 0.428 nan 8.370 nan 0.000 0.507 45 S N 1.353 117.059 115.700 0.011 0.000 2.562 45 S HA -0.106 4.365 4.470 0.001 0.000 0.221 45 S C 1.685 176.283 174.600 -0.003 0.000 0.975 45 S CA 0.551 58.753 58.200 0.003 0.000 0.918 45 S CB -0.098 63.111 63.200 0.014 0.000 0.772 45 S HN 0.344 nan 8.310 nan 0.000 0.531 46 S N 1.625 117.324 115.700 -0.001 0.000 2.470 46 S HA -0.026 4.444 4.470 0.001 0.000 0.225 46 S C 1.666 176.260 174.600 -0.011 0.000 1.006 46 S CA 0.860 59.058 58.200 -0.003 0.000 0.934 46 S CB -0.704 62.497 63.200 0.001 0.000 0.778 46 S HN 0.729 nan 8.310 nan 0.000 0.517 47 T N -2.486 112.057 114.554 -0.019 0.000 3.004 47 T HA 0.292 4.642 4.350 0.001 0.000 0.266 47 T C 0.064 174.738 174.700 -0.042 0.000 0.986 47 T CA -0.174 61.909 62.100 -0.027 0.000 0.902 47 T CB -0.413 68.438 68.868 -0.028 0.000 1.118 47 T HN 0.212 nan 8.240 nan 0.000 0.522 48 N N 2.289 120.959 118.700 -0.050 0.000 2.714 48 N HA -0.128 4.613 4.740 0.001 0.000 0.253 48 N C -0.978 174.456 175.510 -0.127 0.000 1.024 48 N CA 0.853 53.858 53.050 -0.076 0.000 0.726 48 N CB -1.281 37.171 38.487 -0.058 0.000 0.908 48 N HN 0.766 nan 8.380 nan 0.000 0.542 49 E N -0.708 119.411 120.200 -0.135 0.000 2.238 49 E HA 0.679 5.030 4.350 0.001 0.000 0.267 49 E C -0.476 175.985 176.600 -0.233 0.000 0.887 49 E CA -0.894 55.387 56.400 -0.199 0.000 0.769 49 E CB 2.297 31.930 29.700 -0.112 0.000 1.187 49 E HN -0.033 nan 8.360 nan 0.000 0.416 50 V N 2.135 121.804 119.914 -0.408 0.000 2.823 50 V HA 0.326 4.446 4.120 0.001 0.000 0.312 50 V C -1.089 174.927 176.094 -0.130 0.000 1.072 50 V CA -0.917 61.192 62.300 -0.319 0.000 0.937 50 V CB 2.236 33.800 31.823 -0.431 0.000 1.013 50 V HN 0.642 nan 8.190 nan 0.000 0.430 51 D N 3.641 124.032 120.400 -0.014 0.000 2.408 51 D HA 0.638 5.278 4.640 0.001 0.000 0.243 51 D C -0.660 175.717 176.300 0.128 0.000 1.075 51 D CA -0.061 53.997 54.000 0.095 0.000 0.832 51 D CB 1.743 42.578 40.800 0.058 0.000 1.162 51 D HN 0.285 nan 8.370 nan 0.000 0.515 52 L N 1.138 122.497 121.223 0.227 0.000 2.334 52 L HA 0.672 5.013 4.340 0.001 0.000 0.273 52 L C -0.413 176.558 176.870 0.169 0.000 1.013 52 L CA -1.231 53.750 54.840 0.236 0.000 0.816 52 L CB 1.931 44.205 42.059 0.358 0.000 1.278 52 L HN -0.023 nan 8.230 nan 0.000 0.431 53 V N 2.353 122.335 119.914 0.113 0.000 2.487 53 V HA 0.530 4.651 4.120 0.001 0.000 0.298 53 V C -1.025 175.086 176.094 0.028 0.000 1.028 53 V CA -0.554 61.721 62.300 -0.042 0.000 0.860 53 V CB 1.309 33.094 31.823 -0.063 0.000 0.991 53 V HN 0.680 nan 8.190 nan 0.000 0.427 54 Y N 2.423 122.762 120.300 0.065 0.000 2.625 54 Y HA 0.720 5.270 4.550 0.001 0.000 0.338 54 Y C -1.487 174.530 175.900 0.196 0.000 1.123 54 Y CA -1.960 56.179 58.100 0.064 0.000 1.046 54 Y CB 1.310 39.847 38.460 0.128 0.000 1.299 54 Y HN 0.482 nan 8.280 nan 0.000 0.464 55 Y N 0.916 121.330 120.300 0.190 0.000 2.330 55 Y HA 0.367 4.917 4.550 0.001 0.000 0.336 55 Y C -0.092 175.862 175.900 0.090 0.000 1.036 55 Y CA -0.991 57.143 58.100 0.057 0.000 1.125 55 Y CB 1.899 40.358 38.460 -0.003 0.000 1.194 55 Y HN 0.657 nan 8.280 nan 0.000 0.469 56 E N 3.843 124.103 120.200 0.100 0.000 2.102 56 E HA 0.186 4.537 4.350 0.001 0.000 0.263 56 E C -1.334 175.092 176.600 -0.290 0.000 0.894 56 E CA -0.756 55.500 56.400 -0.240 0.000 0.746 56 E CB 0.825 30.413 29.700 -0.186 0.000 1.129 56 E HN 0.639 nan 8.360 nan 0.000 0.416 57 Q N 2.779 122.399 119.800 -0.300 0.000 2.286 57 Q HA 0.143 4.483 4.340 0.001 0.000 0.267 57 Q C -0.725 175.175 176.000 -0.167 0.000 1.028 57 Q CA 0.517 56.202 55.803 -0.197 0.000 0.901 57 Q CB 1.124 29.778 28.738 -0.140 0.000 1.183 57 Q HN 0.419 nan 8.270 nan 0.000 0.392 58 Q N 1.988 121.765 119.800 -0.038 0.000 2.375 58 Q HA 0.691 5.031 4.340 0.001 0.000 0.271 58 Q C -1.011 175.113 176.000 0.206 0.000 1.074 58 Q CA -0.988 54.907 55.803 0.152 0.000 0.808 58 Q CB 2.483 31.438 28.738 0.362 0.000 1.327 58 Q HN 0.387 nan 8.270 nan 0.000 0.441 59 R N 1.666 122.323 120.500 0.261 0.000 2.584 59 R HA 0.634 4.974 4.340 0.001 0.000 0.276 59 R C -2.196 174.301 176.300 0.329 0.000 1.046 59 R CA -0.393 55.773 56.100 0.109 0.000 0.906 59 R CB 1.133 31.426 30.300 -0.010 0.000 1.215 59 R HN 0.723 nan 8.270 nan 0.000 0.449 60 W N 1.590 122.917 121.300 0.044 0.000 2.961 60 W HA 0.660 5.321 4.660 0.000 0.000 0.368 60 W C -1.694 174.825 176.519 -0.001 0.000 1.213 60 W CA -1.138 56.234 57.345 0.044 0.000 1.173 60 W CB 1.070 30.606 29.460 0.126 0.000 1.487 60 W HN 0.636 nan 8.180 nan 0.000 0.585 61 K N 1.605 122.084 120.400 0.132 0.000 2.535 61 K HA 0.607 4.928 4.320 0.001 0.000 0.250 61 K C -2.006 174.604 176.600 0.016 0.000 0.948 61 K CA -0.546 55.724 56.287 -0.029 0.000 0.796 61 K CB 1.496 33.961 32.500 -0.058 0.000 1.216 61 K HN 0.715 nan 8.250 nan 0.000 0.432 62 L N 4.096 125.292 121.223 -0.046 0.000 2.362 62 L HA 0.354 4.695 4.340 0.001 0.000 0.275 62 L C 0.715 177.536 176.870 -0.081 0.000 0.998 62 L CA -1.091 53.681 54.840 -0.113 0.000 0.820 62 L CB 1.687 43.609 42.059 -0.229 0.000 1.270 62 L HN 0.710 nan 8.230 nan 0.000 0.415 63 N N 0.716 119.376 118.700 -0.067 0.000 2.149 63 N HA -0.171 4.569 4.740 0.001 0.000 0.188 63 N C 1.793 177.306 175.510 0.005 0.000 1.019 63 N CA 1.675 54.709 53.050 -0.027 0.000 0.857 63 N CB -0.045 38.436 38.487 -0.010 0.000 0.997 63 N HN 0.724 nan 8.380 nan 0.000 0.426 64 S N -0.336 115.363 115.700 -0.002 0.000 2.507 64 S HA 0.028 4.498 4.470 0.001 0.000 0.235 64 S C 1.551 176.210 174.600 0.099 0.000 0.988 64 S CA 0.439 58.672 58.200 0.055 0.000 0.944 64 S CB -0.249 62.993 63.200 0.070 0.000 0.762 64 S HN 0.256 nan 8.310 nan 0.000 0.526 65 L N 0.385 121.661 121.223 0.089 0.000 2.700 65 L HA 0.390 4.730 4.340 0.001 0.000 0.234 65 L C 0.425 177.441 176.870 0.243 0.000 1.156 65 L CA -0.174 54.775 54.840 0.181 0.000 0.946 65 L CB -0.172 41.980 42.059 0.155 0.000 1.216 65 L HN 0.280 nan 8.230 nan 0.000 0.493 66 M N 0.196 119.882 119.600 0.143 0.000 2.242 66 M HA 0.207 4.687 4.480 0.001 0.000 0.344 66 M C -0.613 175.864 176.300 0.295 0.000 1.140 66 M CA 0.161 55.513 55.300 0.086 0.000 1.160 66 M CB 0.703 33.307 32.600 0.006 0.000 1.491 66 M HN 0.123 nan 8.290 nan 0.000 0.459 67 W N 0.910 122.259 121.300 0.083 0.000 3.042 67 W HA 0.557 5.217 4.660 0.001 0.000 0.342 67 W C -1.723 174.898 176.519 0.169 0.000 1.240 67 W CA -1.017 56.403 57.345 0.124 0.000 1.166 67 W CB 0.537 30.035 29.460 0.063 0.000 1.469 67 W HN 0.388 nan 8.180 nan 0.000 0.579 68 D N 2.001 122.619 120.400 0.364 0.000 2.347 68 D HA 0.337 4.977 4.640 0.001 0.000 0.235 68 D C -1.502 175.009 176.300 0.353 0.000 1.149 68 D CA -2.546 51.576 54.000 0.204 0.000 0.850 68 D CB 1.907 42.799 40.800 0.154 0.000 1.061 68 D HN 0.039 nan 8.370 nan 0.000 0.487 69 P HA -0.118 nan 4.420 nan 0.000 0.217 69 P C 0.603 178.023 177.300 0.199 0.000 1.148 69 P CA 1.151 64.402 63.100 0.251 0.000 0.828 69 P CB 0.186 31.853 31.700 -0.055 0.000 0.783 70 N N -0.526 118.230 118.700 0.094 0.000 2.289 70 N HA -0.136 4.604 4.740 0.001 0.000 0.184 70 N C 1.426 176.934 175.510 -0.003 0.000 1.016 70 N CA 0.636 53.709 53.050 0.037 0.000 0.872 70 N CB -0.286 38.205 38.487 0.007 0.000 0.973 70 N HN 0.316 nan 8.380 nan 0.000 0.433 71 E N -0.396 119.794 120.200 -0.016 0.000 2.482 71 E HA -0.070 4.281 4.350 0.001 0.000 0.196 71 E C -0.308 175.924 176.600 -0.613 0.000 1.047 71 E CA 0.621 56.841 56.400 -0.299 0.000 0.869 71 E CB 0.279 29.753 29.700 -0.378 0.000 0.836 71 E HN 0.532 nan 8.360 nan 0.000 0.520 72 Y N -0.272 120.056 120.300 0.046 0.000 2.555 72 Y HA 0.296 4.846 4.550 0.000 0.000 0.317 72 Y C 0.849 176.759 175.900 0.017 0.000 0.928 72 Y CA -0.365 57.732 58.100 -0.004 0.000 1.116 72 Y CB 1.155 39.575 38.460 -0.067 0.000 1.169 72 Y HN 0.008 nan 8.280 nan 0.000 0.627 73 G N 1.455 110.306 108.800 0.085 0.000 2.283 73 G HA2 -0.397 3.563 3.960 0.001 0.000 0.280 73 G HA3 -0.397 3.563 3.960 0.001 0.000 0.280 73 G C 0.482 175.440 174.900 0.097 0.000 1.029 73 G CA 0.707 45.851 45.100 0.074 0.000 0.840 73 G HN 0.649 nan 8.290 nan 0.000 0.505 74 N N -2.245 116.525 118.700 0.117 0.000 2.800 74 N HA -0.187 4.553 4.740 0.001 0.000 0.250 74 N C 0.665 176.261 175.510 0.142 0.000 1.078 74 N CA 1.449 54.560 53.050 0.102 0.000 0.804 74 N CB -1.483 37.035 38.487 0.051 0.000 1.135 74 N HN 0.767 nan 8.380 nan 0.000 0.565 75 I N 1.402 122.106 120.570 0.223 0.000 2.668 75 I HA -0.072 4.098 4.170 0.001 0.000 0.285 75 I C 1.883 178.272 176.117 0.452 0.000 1.168 75 I CA 0.986 62.458 61.300 0.288 0.000 1.424 75 I CB 0.567 38.706 38.000 0.231 0.000 1.377 75 I HN 0.211 nan 8.210 nan 0.000 0.560 76 T N 0.103 114.864 114.554 0.345 0.000 2.971 76 T HA 0.243 4.593 4.350 0.001 0.000 0.252 76 T C -0.171 174.787 174.700 0.430 0.000 1.022 76 T CA -0.135 62.127 62.100 0.271 0.000 0.980 76 T CB -0.104 68.823 68.868 0.098 0.000 1.044 76 T HN 0.744 nan 8.240 nan 0.000 0.501 77 D N 0.544 121.232 120.400 0.479 0.000 2.653 77 D HA 0.550 5.191 4.640 0.001 0.000 0.258 77 D C -1.051 175.469 176.300 0.366 0.000 1.252 77 D CA -1.098 53.124 54.000 0.370 0.000 0.777 77 D CB 0.753 41.630 40.800 0.128 0.000 1.339 77 D HN 0.285 nan 8.370 nan 0.000 0.422 78 F N -2.545 117.509 119.950 0.173 0.000 2.668 78 F HA 0.798 5.326 4.527 0.001 0.000 0.309 78 F C -1.164 174.672 175.800 0.060 0.000 1.117 78 F CA -1.307 56.732 58.000 0.065 0.000 0.951 78 F CB 1.361 40.343 39.000 -0.030 0.000 1.323 78 F HN 0.207 nan 8.300 nan 0.000 0.451 79 R N 0.760 121.410 120.500 0.250 0.000 2.428 79 R HA 0.755 5.095 4.340 0.001 0.000 0.294 79 R C -0.775 175.702 176.300 0.295 0.000 1.000 79 R CA -0.478 55.716 56.100 0.156 0.000 0.960 79 R CB 1.688 32.052 30.300 0.106 0.000 1.076 79 R HN 0.897 nan 8.270 nan 0.000 0.475 80 T N 0.292 114.970 114.554 0.207 0.000 2.923 80 T HA 0.245 4.596 4.350 0.001 0.000 0.311 80 T C -0.854 173.892 174.700 0.075 0.000 1.183 80 T CA -0.558 61.676 62.100 0.224 0.000 1.020 80 T CB 1.223 70.370 68.868 0.463 0.000 1.165 80 T HN 0.518 nan 8.240 nan 0.000 0.482 81 S N 2.121 117.842 115.700 0.035 0.000 2.573 81 S HA 0.235 4.705 4.470 0.001 0.000 0.297 81 S C 1.665 176.206 174.600 -0.098 0.000 1.280 81 S CA 0.345 58.529 58.200 -0.026 0.000 1.061 81 S CB 0.111 63.291 63.200 -0.034 0.000 0.812 81 S HN 0.898 nan 8.310 nan 0.000 0.500 82 A N 4.888 127.609 122.820 -0.165 0.000 2.070 82 A HA 0.131 4.451 4.320 0.001 0.000 0.220 82 A C 2.306 179.759 177.584 -0.219 0.000 1.159 82 A CA 1.552 53.402 52.037 -0.312 0.000 0.656 82 A CB -1.066 17.550 19.000 -0.641 0.000 0.800 82 A HN 1.240 nan 8.150 nan 0.000 0.453 83 A N -0.079 122.651 122.820 -0.151 0.000 2.070 83 A HA -0.125 4.195 4.320 0.001 0.000 0.220 83 A C 1.478 178.971 177.584 -0.151 0.000 1.159 83 A CA 1.634 53.598 52.037 -0.122 0.000 0.656 83 A CB -0.355 18.595 19.000 -0.082 0.000 0.800 83 A HN 0.429 nan 8.150 nan 0.000 0.453 84 D N -0.472 119.797 120.400 -0.218 0.000 2.347 84 D HA 0.135 4.775 4.640 0.001 0.000 0.213 84 D C 0.790 176.821 176.300 -0.448 0.000 0.985 84 D CA 0.780 54.535 54.000 -0.408 0.000 0.879 84 D CB 0.012 40.448 40.800 -0.606 0.000 0.919 84 D HN 0.735 nan 8.370 nan 0.000 0.526 85 I N -4.799 115.654 120.570 -0.194 0.000 3.042 85 I HA 0.475 4.645 4.170 0.001 0.000 0.310 85 I C -0.718 175.481 176.117 0.137 0.000 1.117 85 I CA -1.554 59.753 61.300 0.012 0.000 1.003 85 I CB 1.719 39.789 38.000 0.117 0.000 1.228 85 I HN -0.245 nan 8.210 nan 0.000 0.443 86 W N 3.827 125.212 121.300 0.142 0.000 2.181 86 W HA 0.502 5.162 4.660 0.000 0.000 0.335 86 W C -0.329 176.253 176.519 0.105 0.000 1.310 86 W CA 0.856 58.294 57.345 0.155 0.000 1.226 86 W CB 0.825 30.490 29.460 0.342 0.000 1.155 86 W HN 0.781 nan 8.180 nan 0.000 0.565 87 T N 4.859 118.770 114.554 -1.073 0.000 2.909 87 T HA 0.547 4.898 4.350 0.001 0.000 0.299 87 T C -2.650 170.981 174.700 -1.782 0.000 1.073 87 T CA -2.084 59.300 62.100 -1.193 0.000 0.999 87 T CB 1.786 70.351 68.868 -0.506 0.000 1.098 87 T HN 0.349 nan 8.240 nan 0.000 0.477 88 P HA 0.240 nan 4.420 nan 0.000 0.274 88 P C -0.452 176.651 177.300 -0.329 0.000 1.231 88 P CA -0.218 62.350 63.100 -0.888 0.000 0.790 88 P CB 0.632 32.033 31.700 -0.498 0.000 0.951 89 D N 2.562 122.935 120.400 -0.045 0.000 2.994 89 D HA 0.061 4.702 4.640 0.001 0.000 0.240 89 D C 0.160 176.567 176.300 0.178 0.000 1.195 89 D CA -0.318 53.729 54.000 0.078 0.000 0.957 89 D CB -0.495 40.408 40.800 0.172 0.000 1.105 89 D HN 0.090 nan 8.370 nan 0.000 0.477 90 I N 1.372 122.032 120.570 0.151 0.000 2.517 90 I HA 0.093 4.263 4.170 0.001 0.000 0.285 90 I C 0.457 176.752 176.117 0.296 0.000 1.106 90 I CA 0.294 61.744 61.300 0.250 0.000 1.402 90 I CB 0.211 38.338 38.000 0.212 0.000 1.399 90 I HN 0.033 nan 8.210 nan 0.000 0.535 91 T N 5.364 120.139 114.554 0.368 0.000 2.886 91 T HA 0.595 4.945 4.350 0.001 0.000 0.292 91 T C 0.055 174.923 174.700 0.280 0.000 1.012 91 T CA -0.573 61.681 62.100 0.256 0.000 0.982 91 T CB 2.006 70.946 68.868 0.120 0.000 1.018 91 T HN 0.681 nan 8.240 nan 0.000 0.451 92 A N 1.633 124.486 122.820 0.055 0.000 2.440 92 A HA 0.432 4.753 4.320 0.001 0.000 0.251 92 A C -0.010 177.533 177.584 -0.068 0.000 1.089 92 A CA -0.036 51.823 52.037 -0.297 0.000 0.779 92 A CB -0.060 18.694 19.000 -0.411 0.000 1.022 92 A HN 0.953 nan 8.150 nan 0.000 0.492 93 Y N 1.309 121.490 120.300 -0.198 0.000 2.490 93 Y HA 0.086 4.636 4.550 0.001 0.000 0.281 93 Y C 1.564 177.443 175.900 -0.035 0.000 1.174 93 Y CA 1.026 59.109 58.100 -0.029 0.000 1.295 93 Y CB 0.465 38.958 38.460 0.055 0.000 1.062 93 Y HN 0.706 nan 8.280 nan 0.000 0.522 94 S N -1.876 113.846 115.700 0.037 0.000 2.941 94 S HA 0.205 4.676 4.470 0.001 0.000 0.248 94 S C 0.039 174.680 174.600 0.068 0.000 0.962 94 S CA -0.501 57.735 58.200 0.059 0.000 1.092 94 S CB -0.745 62.525 63.200 0.116 0.000 1.113 94 S HN 0.128 nan 8.310 nan 0.000 0.512 95 S N 1.406 117.108 115.700 0.003 0.000 2.584 95 S HA 0.415 4.885 4.470 0.001 0.000 0.270 95 S C 0.947 175.552 174.600 0.008 0.000 1.346 95 S CA 0.378 58.596 58.200 0.031 0.000 1.018 95 S CB 0.897 64.087 63.200 -0.017 0.000 0.899 95 S HN 0.718 nan 8.310 nan 0.000 0.542 96 T N -1.150 113.416 114.554 0.021 0.000 3.043 96 T HA 0.425 4.775 4.350 0.001 0.000 0.272 96 T C 0.282 174.973 174.700 -0.014 0.000 0.990 96 T CA -0.577 61.519 62.100 -0.008 0.000 0.897 96 T CB -0.162 68.699 68.868 -0.012 0.000 1.111 96 T HN 0.700 nan 8.240 nan 0.000 0.529 97 R N 0.746 121.242 120.500 -0.006 0.000 2.710 97 R HA 0.558 4.898 4.340 0.001 0.000 0.270 97 R C -3.183 173.108 176.300 -0.014 0.000 1.021 97 R CA -1.990 54.103 56.100 -0.012 0.000 0.889 97 R CB 1.055 31.357 30.300 0.002 0.000 1.243 97 R HN 0.020 nan 8.270 nan 0.000 0.464 98 P HA 0.017 nan 4.420 nan 0.000 0.265 98 P C -0.480 176.821 177.300 0.002 0.000 1.193 98 P CA -0.277 62.807 63.100 -0.026 0.000 0.765 98 P CB 0.461 32.142 31.700 -0.031 0.000 0.823 99 V N 3.872 123.797 119.914 0.018 0.000 2.788 99 V HA -0.071 4.049 4.120 0.001 0.000 0.307 99 V C 0.756 176.860 176.094 0.017 0.000 1.069 99 V CA 0.543 62.870 62.300 0.044 0.000 1.173 99 V CB -0.141 31.732 31.823 0.083 0.000 0.925 99 V HN 0.511 nan 8.190 nan 0.000 0.492 100 Q N 2.749 122.552 119.800 0.006 0.000 2.307 100 Q HA 0.474 4.814 4.340 0.001 0.000 0.262 100 Q C -0.951 175.035 176.000 -0.024 0.000 0.961 100 Q CA -0.628 55.169 55.803 -0.009 0.000 0.882 100 Q CB 2.157 30.888 28.738 -0.012 0.000 1.264 100 Q HN 0.595 nan 8.270 nan 0.000 0.446 101 V N 4.812 124.716 119.914 -0.016 0.000 2.461 101 V HA 0.094 4.215 4.120 0.001 0.000 0.275 101 V C 0.790 176.865 176.094 -0.031 0.000 1.047 101 V CA 0.151 62.437 62.300 -0.023 0.000 0.955 101 V CB 0.910 32.734 31.823 0.002 0.000 0.988 101 V HN 0.791 nan 8.190 nan 0.000 0.471 102 L N 3.747 124.941 121.223 -0.048 0.000 2.664 102 L HA 0.230 4.571 4.340 0.001 0.000 0.233 102 L C 0.860 177.703 176.870 -0.045 0.000 1.113 102 L CA 0.207 55.022 54.840 -0.041 0.000 0.896 102 L CB 0.402 42.437 42.059 -0.039 0.000 1.163 102 L HN 0.774 nan 8.230 nan 0.000 0.497 103 S N -1.503 114.161 115.700 -0.060 0.000 2.634 103 S HA 0.703 5.173 4.470 0.001 0.000 0.296 103 S C -2.748 171.836 174.600 -0.027 0.000 1.104 103 S CA -1.470 56.688 58.200 -0.071 0.000 0.920 103 S CB 1.387 64.499 63.200 -0.147 0.000 1.111 103 S HN -0.226 nan 8.310 nan 0.000 0.493 104 P HA 0.190 nan 4.420 nan 0.000 0.266 104 P C -0.986 176.367 177.300 0.087 0.000 1.195 104 P CA -0.066 63.049 63.100 0.025 0.000 0.768 104 P CB 0.143 31.852 31.700 0.015 0.000 0.838 105 Q N 2.328 122.200 119.800 0.120 0.000 2.655 105 Q HA 0.408 4.749 4.340 0.001 0.000 0.228 105 Q C -0.488 175.596 176.000 0.141 0.000 1.186 105 Q CA -0.055 55.900 55.803 0.252 0.000 1.004 105 Q CB 0.133 28.999 28.738 0.214 0.000 1.242 105 Q HN 0.449 nan 8.270 nan 0.000 0.558 106 I N 0.812 121.507 120.570 0.208 0.000 2.533 106 I HA 0.620 4.791 4.170 0.001 0.000 0.290 106 I C -0.512 175.701 176.117 0.160 0.000 1.056 106 I CA -0.911 60.448 61.300 0.098 0.000 1.057 106 I CB 2.026 40.069 38.000 0.072 0.000 1.240 106 I HN 0.338 nan 8.210 nan 0.000 0.423 107 A N 5.422 128.262 122.820 0.033 0.000 2.322 107 A HA 0.886 5.207 4.320 0.001 0.000 0.327 107 A C -0.835 176.725 177.584 -0.040 0.000 1.134 107 A CA -0.595 51.455 52.037 0.020 0.000 0.831 107 A CB 1.605 20.531 19.000 -0.124 0.000 1.288 107 A HN 0.422 nan 8.150 nan 0.000 0.472 108 V N 1.407 121.264 119.914 -0.094 0.000 2.384 108 V HA 0.433 4.553 4.120 0.001 0.000 0.287 108 V C -0.440 175.493 176.094 -0.268 0.000 1.020 108 V CA -0.441 61.767 62.300 -0.154 0.000 0.850 108 V CB 1.197 32.960 31.823 -0.101 0.000 0.987 108 V HN 0.602 nan 8.190 nan 0.000 0.436 109 V N 4.117 123.771 119.914 -0.433 0.000 2.435 109 V HA 0.548 4.668 4.120 0.001 0.000 0.290 109 V C 0.334 176.259 176.094 -0.282 0.000 1.030 109 V CA -0.256 61.776 62.300 -0.446 0.000 0.881 109 V CB 1.938 33.371 31.823 -0.650 0.000 0.983 109 V HN 0.929 nan 8.190 nan 0.000 0.445 110 T N 2.182 116.607 114.554 -0.214 0.000 2.918 110 T HA 0.319 4.669 4.350 0.001 0.000 0.286 110 T C 1.078 175.409 174.700 -0.616 0.000 1.026 110 T CA -0.138 61.812 62.100 -0.249 0.000 1.031 110 T CB 1.245 69.945 68.868 -0.280 0.000 1.046 110 T HN 0.981 nan 8.240 nan 0.000 0.479 111 H N 0.625 119.094 119.070 -1.002 0.000 2.489 111 H HA -0.077 4.479 4.556 0.000 0.000 0.293 111 H C 1.385 176.188 175.328 -0.875 0.000 1.066 111 H CA 1.733 56.702 56.048 -1.799 0.000 1.305 111 H CB -0.170 28.716 29.762 -1.459 0.000 1.386 111 H HN 0.548 nan 8.280 nan 0.000 0.551 112 D N -0.029 119.753 120.400 -1.030 0.000 2.363 112 D HA 0.041 4.682 4.640 0.001 0.000 0.226 112 D C 1.684 177.775 176.300 -0.348 0.000 1.020 112 D CA 0.604 54.258 54.000 -0.577 0.000 0.892 112 D CB -0.515 39.968 40.800 -0.529 0.000 0.900 112 D HN 0.690 nan 8.370 nan 0.000 0.531 113 G N 0.108 108.709 108.800 -0.332 0.000 2.157 113 G HA2 -0.273 3.687 3.960 0.001 0.000 0.248 113 G HA3 -0.273 3.687 3.960 0.001 0.000 0.248 113 G C 0.314 175.092 174.900 -0.203 0.000 0.979 113 G CA 0.379 45.376 45.100 -0.172 0.000 0.650 113 G HN 0.856 nan 8.290 nan 0.000 0.529 114 S N -0.722 114.815 115.700 -0.273 0.000 2.584 114 S HA 0.743 5.214 4.470 0.001 0.000 0.273 114 S C -0.015 174.356 174.600 -0.381 0.000 1.311 114 S CA -0.052 57.968 58.200 -0.300 0.000 1.034 114 S CB 2.518 65.561 63.200 -0.261 0.000 0.939 114 S HN 1.138 nan 8.310 nan 0.000 0.513 115 V N 3.893 123.459 119.914 -0.580 0.000 2.656 115 V HA 0.514 4.634 4.120 0.001 0.000 0.307 115 V C -0.339 175.345 176.094 -0.683 0.000 1.051 115 V CA -0.673 61.186 62.300 -0.736 0.000 0.893 115 V CB 1.704 32.779 31.823 -1.247 0.000 0.999 115 V HN 0.990 nan 8.190 nan 0.000 0.426 116 M N 5.345 124.699 119.600 -0.409 0.000 2.321 116 M HA 0.613 5.093 4.480 0.001 0.000 0.315 116 M C -1.586 174.686 176.300 -0.045 0.000 1.052 116 M CA -0.328 54.842 55.300 -0.218 0.000 0.936 116 M CB 2.367 34.880 32.600 -0.143 0.000 1.639 116 M HN 0.633 nan 8.290 nan 0.000 0.433 117 F N 5.059 124.927 119.950 -0.137 0.000 2.585 117 F HA 0.614 5.142 4.527 0.001 0.000 0.319 117 F C -1.718 174.070 175.800 -0.020 0.000 1.165 117 F CA -1.169 56.808 58.000 -0.038 0.000 0.949 117 F CB 1.188 40.249 39.000 0.102 0.000 1.218 117 F HN 0.506 nan 8.300 nan 0.000 0.453 118 I N 8.303 128.633 120.570 -0.399 0.000 2.750 118 I HA 0.246 4.417 4.170 0.001 0.000 0.279 118 I C -2.485 173.309 176.117 -0.539 0.000 1.206 118 I CA -1.611 59.436 61.300 -0.423 0.000 1.101 118 I CB 0.987 38.836 38.000 -0.252 0.000 1.431 118 I HN 0.304 nan 8.210 nan 0.000 0.551 119 P HA 0.221 nan 4.420 nan 0.000 0.276 119 P C -0.277 176.874 177.300 -0.249 0.000 1.243 119 P CA -0.047 62.766 63.100 -0.480 0.000 0.768 119 P CB 1.542 32.944 31.700 -0.498 0.000 0.856 120 A N 4.319 127.019 122.820 -0.201 0.000 2.331 120 A HA 0.431 4.751 4.320 0.001 0.000 0.283 120 A C 0.013 177.515 177.584 -0.138 0.000 1.142 120 A CA -0.244 51.748 52.037 -0.076 0.000 0.812 120 A CB 0.369 19.357 19.000 -0.020 0.000 1.074 120 A HN 0.601 nan 8.150 nan 0.000 0.497 121 Q N 0.393 120.020 119.800 -0.288 0.000 2.379 121 Q HA 0.459 4.799 4.340 0.001 0.000 0.278 121 Q C -0.867 174.874 176.000 -0.430 0.000 1.068 121 Q CA -0.742 54.857 55.803 -0.340 0.000 0.816 121 Q CB 2.956 31.474 28.738 -0.367 0.000 1.387 121 Q HN 0.788 nan 8.270 nan 0.000 0.413 122 R N 1.868 122.248 120.500 -0.200 0.000 2.338 122 R HA 0.565 4.906 4.340 0.001 0.000 0.317 122 R C -1.676 174.626 176.300 0.003 0.000 0.968 122 R CA -0.595 55.442 56.100 -0.105 0.000 0.849 122 R CB 0.814 31.089 30.300 -0.042 0.000 1.128 122 R HN 0.493 nan 8.270 nan 0.000 0.448 123 L N 2.802 124.096 121.223 0.117 0.000 2.381 123 L HA 0.448 4.789 4.340 0.001 0.000 0.274 123 L C -1.214 175.808 176.870 0.254 0.000 0.988 123 L CA -0.014 54.967 54.840 0.234 0.000 0.824 123 L CB 2.372 44.685 42.059 0.424 0.000 1.263 123 L HN 0.541 nan 8.230 nan 0.000 0.410 124 S N 5.373 121.186 115.700 0.188 0.000 2.457 124 S HA 0.764 5.235 4.470 0.001 0.000 0.289 124 S C -0.733 174.002 174.600 0.226 0.000 1.163 124 S CA -0.330 57.967 58.200 0.161 0.000 1.078 124 S CB 0.412 63.648 63.200 0.059 0.000 0.987 124 S HN 0.509 nan 8.310 nan 0.000 0.482 125 F N -0.082 119.864 119.950 -0.005 0.000 2.664 125 F HA 0.672 5.199 4.527 0.001 0.000 0.317 125 F C -0.882 174.906 175.800 -0.019 0.000 1.108 125 F CA -1.660 56.325 58.000 -0.024 0.000 0.957 125 F CB 1.001 39.975 39.000 -0.043 0.000 1.365 125 F HN 0.264 nan 8.300 nan 0.000 0.475 126 M N 3.087 122.642 119.600 -0.074 0.000 2.251 126 M HA 0.360 4.840 4.480 0.001 0.000 0.346 126 M C -0.822 175.313 176.300 -0.274 0.000 1.499 126 M CA 0.038 55.249 55.300 -0.147 0.000 1.128 126 M CB 0.424 33.025 32.600 0.002 0.000 1.809 126 M HN 0.710 nan 8.290 nan 0.000 0.464 127 c N 3.836 122.234 118.600 -0.337 0.000 2.989 127 c HA 0.307 4.878 4.570 0.001 0.000 0.397 127 c C -1.383 172.621 174.090 -0.143 0.000 1.022 127 c CA -0.944 55.218 56.329 -0.277 0.000 1.232 127 c CB 1.457 43.614 42.510 -0.588 0.000 1.638 127 c HN 0.880 nan 8.230 nan 0.000 0.534 128 D N 6.625 126.989 120.400 -0.059 0.000 2.380 128 D HA 0.411 5.051 4.640 0.001 0.000 0.230 128 D C -1.348 174.936 176.300 -0.028 0.000 1.154 128 D CA -1.832 52.144 54.000 -0.039 0.000 0.859 128 D CB 1.578 42.362 40.800 -0.027 0.000 1.045 128 D HN 0.516 nan 8.370 nan 0.000 0.495 129 P HA 0.045 nan 4.420 nan 0.000 0.253 129 P C -0.051 177.198 177.300 -0.085 0.000 1.260 129 P CA -0.200 62.877 63.100 -0.039 0.000 0.800 129 P CB -0.151 31.565 31.700 0.026 0.000 1.162 130 T N 0.902 115.421 114.554 -0.060 0.000 2.891 130 T HA 0.240 4.591 4.350 0.001 0.000 0.296 130 T C 1.543 176.190 174.700 -0.089 0.000 1.025 130 T CA 1.739 63.805 62.100 -0.056 0.000 1.149 130 T CB -0.295 68.550 68.868 -0.039 0.000 1.007 130 T HN 0.411 nan 8.240 nan 0.000 0.528 131 G N 2.090 110.844 108.800 -0.076 0.000 2.195 131 G HA2 -0.293 3.667 3.960 0.001 0.000 0.246 131 G HA3 -0.293 3.667 3.960 0.001 0.000 0.246 131 G C 1.102 175.929 174.900 -0.121 0.000 0.984 131 G CA 0.223 45.268 45.100 -0.091 0.000 0.633 131 G HN 0.703 nan 8.290 nan 0.000 0.525 132 V N 2.181 122.010 119.914 -0.142 0.000 2.594 132 V HA -0.040 4.081 4.120 0.001 0.000 0.253 132 V C 2.070 178.154 176.094 -0.015 0.000 1.069 132 V CA 2.854 65.068 62.300 -0.143 0.000 1.082 132 V CB -0.179 31.597 31.823 -0.078 0.000 0.680 132 V HN 0.694 nan 8.190 nan 0.000 0.469 133 D N -0.160 120.239 120.400 -0.001 0.000 2.434 133 D HA 0.087 4.727 4.640 0.001 0.000 0.232 133 D C 0.482 176.778 176.300 -0.007 0.000 1.166 133 D CA 0.615 54.623 54.000 0.013 0.000 0.830 133 D CB -0.111 40.701 40.800 0.019 0.000 0.960 133 D HN 0.582 nan 8.370 nan 0.000 0.497 134 S N -1.839 113.847 115.700 -0.023 0.000 2.671 134 S HA 0.312 4.783 4.470 0.001 0.000 0.299 134 S C 0.871 175.456 174.600 -0.026 0.000 1.116 134 S CA -0.823 57.361 58.200 -0.025 0.000 0.912 134 S CB 2.507 65.687 63.200 -0.033 0.000 1.130 134 S HN -0.026 nan 8.310 nan 0.000 0.501 135 E N 0.570 120.758 120.200 -0.021 0.000 2.110 135 E HA -0.186 4.164 4.350 0.001 0.000 0.193 135 E C 1.497 178.082 176.600 -0.026 0.000 0.988 135 E CA 1.635 58.024 56.400 -0.018 0.000 0.804 135 E CB -0.051 29.640 29.700 -0.014 0.000 0.745 135 E HN 0.753 nan 8.360 nan 0.000 0.458 136 E N 0.085 120.264 120.200 -0.035 0.000 2.285 136 E HA 0.029 4.379 4.350 0.001 0.000 0.194 136 E C 1.267 177.826 176.600 -0.069 0.000 0.997 136 E CA 0.802 57.177 56.400 -0.042 0.000 0.845 136 E CB -0.351 29.326 29.700 -0.040 0.000 0.782 136 E HN 0.268 nan 8.360 nan 0.000 0.491 137 G N 1.300 110.046 108.800 -0.091 0.000 2.741 137 G HA2 -0.045 3.915 3.960 0.001 0.000 0.222 137 G HA3 -0.045 3.915 3.960 0.001 0.000 0.222 137 G C -0.220 174.535 174.900 -0.242 0.000 1.364 137 G CA 0.033 45.032 45.100 -0.170 0.000 0.866 137 G HN 0.721 nan 8.290 nan 0.000 0.555 138 A N -1.205 121.334 122.820 -0.469 0.000 2.311 138 A HA 0.940 5.261 4.320 0.001 0.000 0.334 138 A C 0.237 177.604 177.584 -0.363 0.000 1.139 138 A CA 0.598 52.347 52.037 -0.479 0.000 0.830 138 A CB 1.620 20.189 19.000 -0.717 0.000 1.234 138 A HN 1.625 nan 8.150 nan 0.000 0.483 139 T N 0.519 114.996 114.554 -0.129 0.000 2.841 139 T HA 0.542 4.893 4.350 0.001 0.000 0.285 139 T C -0.880 173.899 174.700 0.130 0.000 0.991 139 T CA -0.185 61.936 62.100 0.035 0.000 0.966 139 T CB 0.677 69.556 68.868 0.019 0.000 0.962 139 T HN 0.746 nan 8.240 nan 0.000 0.438 140 c N 2.189 120.948 118.600 0.264 0.000 2.971 140 c HA 1.023 5.594 4.570 0.001 0.000 0.310 140 c C -0.236 174.003 174.090 0.248 0.000 1.285 140 c CA -0.592 55.907 56.329 0.283 0.000 1.593 140 c CB 1.454 44.196 42.510 0.385 0.000 2.076 140 c HN 1.076 nan 8.230 nan 0.000 0.472 141 A N 0.529 123.497 122.820 0.247 0.000 2.549 141 A HA 0.869 5.189 4.320 0.001 0.000 0.297 141 A C -1.545 176.072 177.584 0.055 0.000 1.061 141 A CA -0.449 51.645 52.037 0.096 0.000 0.690 141 A CB 1.623 20.659 19.000 0.060 0.000 1.287 141 A HN 1.532 nan 8.150 nan 0.000 0.402 142 V N 1.973 121.792 119.914 -0.158 0.000 2.777 142 V HA 0.546 4.667 4.120 0.001 0.000 0.306 142 V C -1.226 174.686 176.094 -0.304 0.000 1.112 142 V CA -0.729 61.389 62.300 -0.303 0.000 0.917 142 V CB 1.984 33.360 31.823 -0.744 0.000 1.018 142 V HN 0.904 nan 8.190 nan 0.000 0.426 143 K N 5.852 126.110 120.400 -0.237 0.000 2.172 143 K HA 0.591 4.911 4.320 0.001 0.000 0.276 143 K C -1.474 174.984 176.600 -0.236 0.000 1.013 143 K CA -0.106 56.094 56.287 -0.145 0.000 0.913 143 K CB 1.486 33.914 32.500 -0.119 0.000 1.055 143 K HN 0.558 nan 8.250 nan 0.000 0.461 144 F N 0.658 120.641 119.950 0.054 0.000 2.467 144 F HA 0.559 5.086 4.527 0.000 0.000 0.336 144 F C 0.715 176.629 175.800 0.191 0.000 1.123 144 F CA -0.432 57.683 58.000 0.191 0.000 0.964 144 F CB 2.346 41.501 39.000 0.259 0.000 1.136 144 F HN 0.636 nan 8.300 nan 0.000 0.447 145 G N 0.521 109.603 108.800 0.470 0.000 2.559 145 G HA2 0.379 4.340 3.960 0.001 0.000 0.291 145 G HA3 0.379 4.340 3.960 0.001 0.000 0.291 145 G C -1.448 173.772 174.900 0.533 0.000 1.424 145 G CA -0.929 44.412 45.100 0.401 0.000 0.786 145 G HN 0.552 nan 8.290 nan 0.000 0.485 146 S N -0.523 115.446 115.700 0.449 0.000 2.558 146 S HA 0.025 4.496 4.470 0.001 0.000 0.291 146 S C 1.026 176.013 174.600 0.646 0.000 1.306 146 S CA 0.145 58.641 58.200 0.492 0.000 1.056 146 S CB 0.183 63.662 63.200 0.464 0.000 0.836 146 S HN 0.567 nan 8.310 nan 0.000 0.504 147 W N 4.467 125.942 121.300 0.292 0.000 2.480 147 W HA -0.013 4.647 4.660 0.000 0.000 0.299 147 W C 1.537 178.172 176.519 0.194 0.000 1.187 147 W CA 1.271 58.704 57.345 0.147 0.000 1.347 147 W CB -0.152 29.290 29.460 -0.029 0.000 1.121 147 W HN 0.715 nan 8.180 nan 0.000 0.533 148 V N -2.410 117.633 119.914 0.216 0.000 3.644 148 V HA 0.186 4.307 4.120 0.001 0.000 0.267 148 V C -0.462 175.588 176.094 -0.074 0.000 1.277 148 V CA 0.184 62.461 62.300 -0.039 0.000 1.096 148 V CB -0.997 30.721 31.823 -0.174 0.000 0.828 148 V HN 0.007 nan 8.190 nan 0.000 0.446 149 Y N 2.329 122.769 120.300 0.234 0.000 2.331 149 Y HA 0.691 5.241 4.550 0.000 0.000 0.338 149 Y C 1.003 176.797 175.900 -0.177 0.000 0.992 149 Y CA -0.360 57.787 58.100 0.078 0.000 1.121 149 Y CB 1.617 40.141 38.460 0.107 0.000 1.184 149 Y HN 0.283 nan 8.280 nan 0.000 0.469 150 S N 0.867 116.374 115.700 -0.320 0.000 2.641 150 S HA 0.266 4.736 4.470 0.001 0.000 0.261 150 S C 1.587 175.997 174.600 -0.316 0.000 1.257 150 S CA -0.194 57.498 58.200 -0.846 0.000 0.983 150 S CB 0.835 63.681 63.200 -0.589 0.000 0.990 150 S HN 0.919 nan 8.310 nan 0.000 0.572 151 G N -0.462 108.122 108.800 -0.360 0.000 2.501 151 G HA2 -0.084 3.876 3.960 0.001 0.000 0.220 151 G HA3 -0.084 3.876 3.960 0.001 0.000 0.220 151 G C 0.727 175.480 174.900 -0.245 0.000 1.114 151 G CA 0.334 45.264 45.100 -0.283 0.000 0.757 151 G HN 0.622 nan 8.290 nan 0.000 0.559 152 F N 0.270 120.154 119.950 -0.109 0.000 2.558 152 F HA 0.217 4.745 4.527 0.001 0.000 0.298 152 F C 2.409 178.179 175.800 -0.051 0.000 1.119 152 F CA 0.920 58.882 58.000 -0.064 0.000 1.451 152 F CB 0.401 39.369 39.000 -0.053 0.000 1.091 152 F HN 0.169 nan 8.300 nan 0.000 0.563 153 E N -0.672 119.591 120.200 0.105 0.000 2.288 153 E HA 0.291 4.642 4.350 0.001 0.000 0.200 153 E C 0.151 176.708 176.600 -0.071 0.000 0.880 153 E CA 0.426 56.839 56.400 0.021 0.000 0.971 153 E CB 0.824 30.581 29.700 0.096 0.000 0.954 153 E HN 0.060 nan 8.360 nan 0.000 0.489 154 I N 1.581 122.134 120.570 -0.029 0.000 2.447 154 I HA 0.293 4.463 4.170 0.001 0.000 0.287 154 I C -1.007 175.108 176.117 -0.003 0.000 1.023 154 I CA -0.873 60.418 61.300 -0.014 0.000 1.083 154 I CB 1.710 39.738 38.000 0.047 0.000 1.245 154 I HN -0.017 nan 8.210 nan 0.000 0.434 155 D N 6.476 126.874 120.400 -0.004 0.000 2.272 155 D HA 0.701 5.342 4.640 0.001 0.000 0.247 155 D C -0.964 175.355 176.300 0.031 0.000 0.990 155 D CA -0.178 53.817 54.000 -0.009 0.000 0.931 155 D CB 1.824 42.608 40.800 -0.027 0.000 1.195 155 D HN 0.289 nan 8.370 nan 0.000 0.477 156 L N 1.059 122.301 121.223 0.032 0.000 2.333 156 L HA 0.615 4.955 4.340 0.001 0.000 0.263 156 L C -0.148 176.746 176.870 0.040 0.000 1.014 156 L CA -0.952 53.921 54.840 0.056 0.000 0.820 156 L CB 2.046 44.150 42.059 0.076 0.000 1.352 156 L HN 0.450 nan 8.230 nan 0.000 0.421 157 K N -0.583 119.845 120.400 0.047 0.000 2.556 157 K HA 0.717 5.037 4.320 0.001 0.000 0.274 157 K C -1.320 175.301 176.600 0.036 0.000 0.966 157 K CA -0.731 55.576 56.287 0.035 0.000 0.865 157 K CB 2.239 34.754 32.500 0.026 0.000 1.444 157 K HN 0.595 nan 8.250 nan 0.000 0.433 158 T N -1.782 112.790 114.554 0.030 0.000 2.912 158 T HA 0.323 4.673 4.350 0.001 0.000 0.288 158 T C -0.171 174.539 174.700 0.018 0.000 1.030 158 T CA -0.704 61.413 62.100 0.027 0.000 1.020 158 T CB 1.521 70.413 68.868 0.040 0.000 1.056 158 T HN 0.519 nan 8.240 nan 0.000 0.480 159 D N 0.396 120.803 120.400 0.012 0.000 2.305 159 D HA 0.150 4.790 4.640 0.001 0.000 0.206 159 D C 0.794 177.101 176.300 0.011 0.000 0.974 159 D CA 0.937 54.941 54.000 0.008 0.000 0.871 159 D CB 0.585 41.386 40.800 0.002 0.000 0.947 159 D HN 0.705 nan 8.370 nan 0.000 0.516 160 T N -0.352 114.212 114.554 0.016 0.000 2.821 160 T HA 0.160 4.511 4.350 0.001 0.000 0.306 160 T C -0.944 173.771 174.700 0.025 0.000 1.313 160 T CA -0.717 61.394 62.100 0.018 0.000 1.012 160 T CB 1.846 70.724 68.868 0.017 0.000 1.298 160 T HN -0.142 nan 8.240 nan 0.000 0.502 161 D N 1.324 121.737 120.400 0.022 0.000 2.349 161 D HA 0.067 4.707 4.640 0.001 0.000 0.214 161 D C -0.042 176.272 176.300 0.023 0.000 1.063 161 D CA -0.047 53.967 54.000 0.024 0.000 0.847 161 D CB 0.336 41.147 40.800 0.017 0.000 0.933 161 D HN 0.314 nan 8.370 nan 0.000 0.513 162 Q N 1.181 120.995 119.800 0.023 0.000 2.331 162 Q HA 0.274 4.614 4.340 0.001 0.000 0.257 162 Q C -0.156 175.863 176.000 0.032 0.000 0.957 162 Q CA -0.672 55.143 55.803 0.020 0.000 0.923 162 Q CB 2.387 31.135 28.738 0.016 0.000 1.212 162 Q HN 0.022 nan 8.270 nan 0.000 0.443 163 V N 2.730 122.662 119.914 0.030 0.000 2.673 163 V HA -0.098 4.022 4.120 0.001 0.000 0.303 163 V C 0.642 176.762 176.094 0.044 0.000 1.046 163 V CA 0.100 62.429 62.300 0.047 0.000 1.126 163 V CB 0.524 32.358 31.823 0.020 0.000 0.934 163 V HN 0.619 nan 8.190 nan 0.000 0.487 164 D N 4.240 124.676 120.400 0.060 0.000 2.358 164 D HA 0.147 4.788 4.640 0.001 0.000 0.258 164 D C 0.488 176.825 176.300 0.062 0.000 1.223 164 D CA 0.214 54.246 54.000 0.053 0.000 0.886 164 D CB 0.877 41.709 40.800 0.055 0.000 1.120 164 D HN 0.468 nan 8.370 nan 0.000 0.482 165 L N 2.823 124.079 121.223 0.055 0.000 2.693 165 L HA 0.022 4.362 4.340 0.001 0.000 0.235 165 L C 2.147 179.078 176.870 0.102 0.000 1.127 165 L CA -0.062 54.826 54.840 0.080 0.000 0.914 165 L CB 0.057 42.127 42.059 0.020 0.000 1.193 165 L HN 0.338 nan 8.230 nan 0.000 0.502 166 S N -1.776 113.966 115.700 0.071 0.000 2.442 166 S HA -0.090 4.381 4.470 0.001 0.000 0.236 166 S C 1.593 176.235 174.600 0.069 0.000 1.007 166 S CA 1.052 59.290 58.200 0.064 0.000 0.965 166 S CB -0.090 63.138 63.200 0.047 0.000 0.773 166 S HN 0.281 nan 8.310 nan 0.000 0.504 167 S N 0.041 115.779 115.700 0.064 0.000 2.568 167 S HA 0.328 4.798 4.470 0.001 0.000 0.232 167 S C -0.237 174.393 174.600 0.051 0.000 0.975 167 S CA -0.737 57.482 58.200 0.032 0.000 0.949 167 S CB -0.236 62.937 63.200 -0.045 0.000 0.829 167 S HN 0.642 nan 8.310 nan 0.000 0.479 168 Y N 2.709 123.017 120.300 0.013 0.000 2.620 168 Y HA 0.124 4.674 4.550 0.001 0.000 0.330 168 Y C 0.087 176.048 175.900 0.100 0.000 1.186 168 Y CA -0.753 57.375 58.100 0.046 0.000 1.467 168 Y CB 0.119 38.603 38.460 0.041 0.000 1.262 168 Y HN 0.286 nan 8.280 nan 0.000 0.550 169 Y N 6.362 126.255 120.300 -0.678 0.000 2.650 169 Y HA 0.211 4.761 4.550 0.001 0.000 0.331 169 Y C 0.897 176.685 175.900 -0.186 0.000 1.165 169 Y CA -0.444 57.425 58.100 -0.385 0.000 1.473 169 Y CB 0.572 38.788 38.460 -0.405 0.000 1.224 169 Y HN 0.782 nan 8.280 nan 0.000 0.533 170 A N 3.606 126.265 122.820 -0.267 0.000 2.067 170 A HA -0.058 4.262 4.320 0.001 0.000 0.219 170 A C 1.646 178.969 177.584 -0.435 0.000 1.158 170 A CA 1.528 53.430 52.037 -0.225 0.000 0.661 170 A CB -0.281 18.665 19.000 -0.090 0.000 0.801 170 A HN 0.632 nan 8.150 nan 0.000 0.452 171 S N -0.245 114.828 115.700 -1.044 0.000 2.588 171 S HA 0.224 4.695 4.470 0.001 0.000 0.245 171 S C 0.503 174.622 174.600 -0.801 0.000 1.021 171 S CA -0.059 57.662 58.200 -0.797 0.000 1.006 171 S CB -0.055 62.834 63.200 -0.517 0.000 0.830 171 S HN 0.499 nan 8.310 nan 0.000 0.468 172 S N 1.863 117.131 115.700 -0.719 0.000 2.566 172 S HA 0.063 4.533 4.470 0.001 0.000 0.280 172 S C 1.420 175.983 174.600 -0.061 0.000 1.343 172 S CA -0.139 57.998 58.200 -0.106 0.000 1.036 172 S CB 0.409 63.658 63.200 0.081 0.000 0.866 172 S HN 0.223 nan 8.310 nan 0.000 0.526 173 K N 2.101 122.467 120.400 -0.057 0.000 2.280 173 K HA -0.039 4.281 4.320 0.001 0.000 0.202 173 K C -0.343 175.955 176.600 -0.504 0.000 1.047 173 K CA 1.179 57.271 56.287 -0.325 0.000 0.942 173 K CB -0.263 31.946 32.500 -0.485 0.000 0.739 173 K HN 0.650 nan 8.250 nan 0.000 0.457 174 Y N 1.279 121.689 120.300 0.183 0.000 2.376 174 Y HA 0.175 4.726 4.550 0.001 0.000 0.340 174 Y C 0.280 176.335 175.900 0.258 0.000 0.965 174 Y CA -1.511 56.736 58.100 0.244 0.000 1.078 174 Y CB 1.279 39.930 38.460 0.318 0.000 1.193 174 Y HN -0.003 nan 8.280 nan 0.000 0.452 175 E N 2.843 123.221 120.200 0.296 0.000 2.277 175 E HA 0.461 4.812 4.350 0.001 0.000 0.274 175 E C -0.989 175.661 176.600 0.082 0.000 1.022 175 E CA -0.745 55.751 56.400 0.159 0.000 0.853 175 E CB 1.328 31.081 29.700 0.088 0.000 1.086 175 E HN 0.383 nan 8.360 nan 0.000 0.397 176 I N 4.265 124.740 120.570 -0.158 0.000 2.312 176 I HA 0.039 4.209 4.170 0.001 0.000 0.291 176 I C 1.029 177.103 176.117 -0.072 0.000 1.031 176 I CA -0.284 60.906 61.300 -0.182 0.000 1.293 176 I CB 0.684 38.398 38.000 -0.476 0.000 1.403 176 I HN 0.799 nan 8.210 nan 0.000 0.484 177 L N 4.494 125.717 121.223 0.000 0.000 2.127 177 L HA 0.028 4.368 4.340 0.001 0.000 0.203 177 L C 0.759 177.623 176.870 -0.011 0.000 1.080 177 L CA 0.718 55.557 54.840 -0.002 0.000 0.768 177 L CB -0.153 41.912 42.059 0.010 0.000 0.924 177 L HN 0.798 nan 8.230 nan 0.000 0.444 178 S N -1.356 114.343 115.700 -0.003 0.000 2.552 178 S HA 0.775 5.245 4.470 0.001 0.000 0.272 178 S C -1.065 173.530 174.600 -0.007 0.000 1.150 178 S CA -0.442 57.753 58.200 -0.009 0.000 0.849 178 S CB 2.353 65.553 63.200 0.000 0.000 1.113 178 S HN 0.095 nan 8.310 nan 0.000 0.458 179 A N 1.557 124.366 122.820 -0.018 0.000 2.442 179 A HA 0.828 5.149 4.320 0.001 0.000 0.284 179 A C -0.243 177.329 177.584 -0.020 0.000 1.058 179 A CA -0.284 51.737 52.037 -0.026 0.000 0.738 179 A CB 1.012 19.985 19.000 -0.045 0.000 1.242 179 A HN 1.748 nan 8.150 nan 0.000 0.421 180 T N -0.134 114.407 114.554 -0.023 0.000 2.924 180 T HA 0.779 5.129 4.350 0.001 0.000 0.291 180 T C -0.764 173.922 174.700 -0.023 0.000 1.045 180 T CA -0.683 61.410 62.100 -0.012 0.000 1.015 180 T CB 1.676 70.542 68.868 -0.003 0.000 1.103 180 T HN 0.945 nan 8.240 nan 0.000 0.496 181 Q N 0.611 120.414 119.800 0.005 0.000 2.294 181 Q HA 0.589 4.929 4.340 0.001 0.000 0.264 181 Q C -1.552 174.472 176.000 0.040 0.000 0.992 181 Q CA -0.881 54.937 55.803 0.024 0.000 0.747 181 Q CB 1.724 30.521 28.738 0.098 0.000 1.262 181 Q HN 0.613 nan 8.270 nan 0.000 0.452 182 T N 2.088 116.662 114.554 0.033 0.000 2.841 182 T HA 0.361 4.711 4.350 0.001 0.000 0.285 182 T C -0.571 174.149 174.700 0.032 0.000 0.991 182 T CA -0.706 61.411 62.100 0.027 0.000 0.966 182 T CB 1.531 70.406 68.868 0.013 0.000 0.962 182 T HN 0.558 nan 8.240 nan 0.000 0.438 183 R N 2.724 123.243 120.500 0.030 0.000 2.570 183 R HA 0.169 4.509 4.340 0.001 0.000 0.277 183 R C -0.477 175.824 176.300 0.003 0.000 1.039 183 R CA 0.407 56.521 56.100 0.023 0.000 1.065 183 R CB 0.394 30.705 30.300 0.017 0.000 0.964 183 R HN 0.628 nan 8.270 nan 0.000 0.428 184 Q N 2.510 122.305 119.800 -0.009 0.000 2.359 184 Q HA 0.338 4.678 4.340 0.001 0.000 0.274 184 Q C -1.384 174.579 176.000 -0.063 0.000 1.074 184 Q CA -1.039 54.744 55.803 -0.034 0.000 0.810 184 Q CB 3.019 31.732 28.738 -0.040 0.000 1.342 184 Q HN 0.368 nan 8.270 nan 0.000 0.427 185 V N 2.929 122.795 119.914 -0.079 0.000 2.333 185 V HA 0.203 4.323 4.120 0.001 0.000 0.274 185 V C -0.325 175.656 176.094 -0.188 0.000 1.028 185 V CA -0.577 61.642 62.300 -0.134 0.000 0.851 185 V CB 1.082 32.842 31.823 -0.104 0.000 1.000 185 V HN 0.608 nan 8.190 nan 0.000 0.456 186 Q N 3.684 123.305 119.800 -0.298 0.000 2.256 186 Q HA 0.461 4.802 4.340 0.001 0.000 0.257 186 Q C -0.632 174.994 176.000 -0.622 0.000 0.936 186 Q CA -0.388 55.140 55.803 -0.460 0.000 0.903 186 Q CB 1.959 30.260 28.738 -0.729 0.000 1.263 186 Q HN 0.674 nan 8.270 nan 0.000 0.440 187 H N 2.630 121.483 119.070 -0.362 0.000 2.541 187 H HA 0.294 4.850 4.556 0.001 0.000 0.316 187 H C -0.745 174.404 175.328 -0.299 0.000 1.043 187 H CA -0.169 55.742 56.048 -0.229 0.000 1.232 187 H CB 0.666 30.372 29.762 -0.093 0.000 1.406 187 H HN 0.523 nan 8.280 nan 0.000 0.469 188 Y N 0.715 121.073 120.300 0.096 0.000 2.342 188 Y HA -0.015 4.536 4.550 0.001 0.000 0.334 188 Y C 1.781 177.706 175.900 0.043 0.000 1.067 188 Y CA -0.697 57.420 58.100 0.029 0.000 1.128 188 Y CB 1.530 39.944 38.460 -0.076 0.000 1.200 188 Y HN 0.622 nan 8.280 nan 0.000 0.464 189 S N -0.737 115.082 115.700 0.199 0.000 2.440 189 S HA -0.249 4.222 4.470 0.001 0.000 0.238 189 S C 1.831 176.484 174.600 0.087 0.000 1.010 189 S CA 1.189 59.458 58.200 0.115 0.000 0.972 189 S CB -1.116 62.133 63.200 0.082 0.000 0.774 189 S HN 0.923 nan 8.310 nan 0.000 0.501 190 C N 0.279 119.622 119.300 0.072 0.000 2.422 190 C HA 0.282 4.742 4.460 0.001 0.000 0.279 190 C C 1.112 176.132 174.990 0.049 0.000 1.305 190 C CA -1.060 57.971 59.018 0.021 0.000 1.757 190 C CB -1.887 25.816 27.740 -0.062 0.000 1.962 190 C HN 0.616 nan 8.230 nan 0.000 0.499 191 C N 1.279 120.643 119.300 0.106 0.000 2.481 191 C HA 0.473 4.934 4.460 0.001 0.000 0.324 191 C C -1.163 173.944 174.990 0.194 0.000 1.170 191 C CA -0.603 58.507 59.018 0.153 0.000 1.361 191 C CB 1.561 29.429 27.740 0.215 0.000 1.977 191 C HN 0.364 nan 8.230 nan 0.000 0.459 192 P HA -0.022 nan 4.420 nan 0.000 0.229 192 P C -0.022 177.418 177.300 0.233 0.000 1.160 192 P CA 1.112 64.316 63.100 0.174 0.000 0.777 192 P CB 0.442 32.213 31.700 0.119 0.000 0.814 193 E N 1.834 122.189 120.200 0.258 0.000 2.231 193 E HA 0.326 4.676 4.350 0.001 0.000 0.277 193 E C -2.297 174.395 176.600 0.153 0.000 0.999 193 E CA -2.678 53.884 56.400 0.270 0.000 0.827 193 E CB -0.019 29.856 29.700 0.291 0.000 1.101 193 E HN 0.199 nan 8.360 nan 0.000 0.393 194 P HA 0.073 nan 4.420 nan 0.000 0.275 194 P C -1.170 176.006 177.300 -0.205 0.000 1.228 194 P CA -0.159 62.747 63.100 -0.322 0.000 0.786 194 P CB 0.449 31.808 31.700 -0.568 0.000 0.927 195 Y N 1.139 121.314 120.300 -0.209 0.000 2.377 195 Y HA 0.343 4.894 4.550 0.001 0.000 0.339 195 Y C 0.666 176.495 175.900 -0.117 0.000 1.011 195 Y CA -0.817 57.251 58.100 -0.053 0.000 1.093 195 Y CB 1.338 39.889 38.460 0.152 0.000 1.201 195 Y HN 0.150 nan 8.280 nan 0.000 0.455 196 I N 3.342 123.926 120.570 0.023 0.000 2.392 196 I HA 0.290 4.460 4.170 0.001 0.000 0.295 196 I C -0.370 175.770 176.117 0.039 0.000 0.985 196 I CA -0.819 60.475 61.300 -0.010 0.000 1.221 196 I CB 1.025 39.011 38.000 -0.023 0.000 1.366 196 I HN 0.726 nan 8.210 nan 0.000 0.467 197 D N 4.159 124.561 120.400 0.005 0.000 2.559 197 D HA 0.587 5.227 4.640 0.001 0.000 0.250 197 D C -1.282 175.060 176.300 0.070 0.000 1.135 197 D CA -0.636 53.386 54.000 0.036 0.000 0.955 197 D CB 1.964 42.721 40.800 -0.073 0.000 1.442 197 D HN 0.108 nan 8.370 nan 0.000 0.471 198 V N 1.205 121.208 119.914 0.148 0.000 2.357 198 V HA 0.393 4.514 4.120 0.001 0.000 0.284 198 V C -0.537 175.649 176.094 0.152 0.000 1.018 198 V CA -0.850 61.545 62.300 0.158 0.000 0.841 198 V CB 0.899 32.861 31.823 0.233 0.000 0.991 198 V HN 0.606 nan 8.190 nan 0.000 0.437 199 N N 4.194 122.931 118.700 0.063 0.000 2.406 199 N HA 0.307 5.048 4.740 0.001 0.000 0.251 199 N C -0.827 174.668 175.510 -0.024 0.000 1.069 199 N CA -0.354 52.705 53.050 0.015 0.000 0.947 199 N CB 1.121 39.607 38.487 -0.002 0.000 1.111 199 N HN 0.578 nan 8.380 nan 0.000 0.497 200 L N 5.307 126.480 121.223 -0.083 0.000 2.260 200 L HA 0.459 4.799 4.340 0.001 0.000 0.289 200 L C -1.173 175.621 176.870 -0.127 0.000 1.057 200 L CA -0.399 54.326 54.840 -0.192 0.000 0.811 200 L CB 0.771 42.587 42.059 -0.404 0.000 1.184 200 L HN 0.270 nan 8.230 nan 0.000 0.429 201 V N 6.172 126.043 119.914 -0.072 0.000 2.384 201 V HA 0.480 4.600 4.120 0.001 0.000 0.287 201 V C -0.402 175.694 176.094 0.003 0.000 1.020 201 V CA -0.675 61.617 62.300 -0.014 0.000 0.850 201 V CB 1.682 33.508 31.823 0.006 0.000 0.987 201 V HN 0.536 nan 8.190 nan 0.000 0.436 202 V N 6.431 126.381 119.914 0.060 0.000 2.448 202 V HA 0.563 4.683 4.120 0.001 0.000 0.295 202 V C -0.338 175.903 176.094 0.246 0.000 1.025 202 V CA -0.554 61.809 62.300 0.106 0.000 0.859 202 V CB 1.764 33.622 31.823 0.058 0.000 0.988 202 V HN 0.911 nan 8.190 nan 0.000 0.431 203 K N 7.583 128.098 120.400 0.192 0.000 2.235 203 K HA 0.676 4.996 4.320 0.001 0.000 0.266 203 K C -1.151 175.587 176.600 0.231 0.000 0.980 203 K CA -0.273 56.110 56.287 0.160 0.000 0.849 203 K CB 1.721 34.250 32.500 0.047 0.000 1.098 203 K HN 0.659 nan 8.250 nan 0.000 0.445 204 F N -0.089 119.859 119.950 -0.003 0.000 2.668 204 F HA 0.647 5.175 4.527 0.001 0.000 0.309 204 F C -1.056 174.781 175.800 0.061 0.000 1.117 204 F CA -1.324 56.687 58.000 0.018 0.000 0.951 204 F CB 1.457 40.469 39.000 0.020 0.000 1.323 204 F HN 0.469 nan 8.300 nan 0.000 0.451 205 R N 0.203 120.809 120.500 0.175 0.000 2.764 205 R HA 0.494 4.834 4.340 0.001 0.000 0.270 205 R C -1.660 174.817 176.300 0.295 0.000 1.014 205 R CA -1.064 55.104 56.100 0.113 0.000 0.904 205 R CB 1.754 32.067 30.300 0.022 0.000 1.236 205 R HN 0.774 nan 8.270 nan 0.000 0.466 206 E N 1.705 122.037 120.200 0.219 0.000 2.414 206 E HA 0.070 4.420 4.350 0.001 0.000 0.263 206 E C -0.113 176.503 176.600 0.028 0.000 1.000 206 E CA -0.063 56.390 56.400 0.088 0.000 0.914 206 E CB 0.866 30.587 29.700 0.036 0.000 0.948 206 E HN 0.224 nan 8.360 nan 0.000 0.444 207 R N 0.000 120.482 120.500 -0.030 0.000 2.786 207 R HA 0.000 4.340 4.340 0.001 0.000 0.208 207 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 207 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535