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 1sxn_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.024 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 T N -1.799 112.776 114.554 0.036 0.000 2.975 2 T HA 0.383 4.733 4.350 -0.001 0.000 0.257 2 T C 0.409 175.152 174.700 0.073 0.000 1.003 2 T CA 0.416 62.546 62.100 0.051 0.000 0.932 2 T CB -0.058 68.837 68.868 0.045 0.000 1.087 2 T HN 0.591 nan 8.240 nan 0.000 0.512 3 K N 0.856 121.302 120.400 0.076 0.000 2.375 3 K HA 0.833 5.152 4.320 -0.001 0.000 0.249 3 K C -1.277 175.391 176.600 0.113 0.000 0.942 3 K CA -0.869 55.487 56.287 0.116 0.000 0.806 3 K CB 2.594 35.162 32.500 0.113 0.000 1.227 3 K HN 0.258 nan 8.250 nan 0.000 0.430 4 A N 1.191 124.116 122.820 0.176 0.000 2.566 4 A HA 0.824 5.143 4.320 -0.001 0.000 0.292 4 A C -1.652 176.091 177.584 0.264 0.000 1.112 4 A CA -0.742 51.369 52.037 0.123 0.000 0.707 4 A CB 2.094 21.046 19.000 -0.081 0.000 1.302 4 A HN 0.410 nan 8.150 nan 0.000 0.409 5 V N -0.669 119.343 119.914 0.163 0.000 3.012 5 V HA 0.661 4.781 4.120 -0.001 0.000 0.307 5 V C -1.473 174.676 176.094 0.092 0.000 1.166 5 V CA -0.353 62.005 62.300 0.097 0.000 0.974 5 V CB 1.705 33.510 31.823 -0.030 0.000 1.040 5 V HN 1.633 nan 8.190 nan 0.000 0.428 6 C N 5.421 124.777 119.300 0.094 0.000 2.535 6 C HA 0.805 5.264 4.460 -0.001 0.000 0.319 6 C C -0.800 174.200 174.990 0.017 0.000 1.171 6 C CA -0.296 58.777 59.018 0.091 0.000 1.394 6 C CB 1.073 28.960 27.740 0.244 0.000 1.990 6 C HN 0.812 nan 8.230 nan 0.000 0.466 7 V N 7.545 127.463 119.914 0.006 0.000 2.328 7 V HA 0.379 4.498 4.120 -0.001 0.000 0.278 7 V C -0.024 176.074 176.094 0.007 0.000 1.021 7 V CA -0.215 62.083 62.300 -0.002 0.000 0.838 7 V CB 1.188 33.007 31.823 -0.005 0.000 0.999 7 V HN 0.735 nan 8.190 nan 0.000 0.447 8 L N 5.797 127.028 121.223 0.013 0.000 2.305 8 L HA 0.600 4.940 4.340 -0.001 0.000 0.281 8 L C 0.141 177.008 176.870 -0.006 0.000 1.085 8 L CA -0.143 54.702 54.840 0.009 0.000 0.813 8 L CB 0.748 42.822 42.059 0.026 0.000 1.157 8 L HN 0.528 nan 8.230 nan 0.000 0.436 9 K N 1.378 121.769 120.400 -0.015 0.000 2.532 9 K HA 0.781 5.100 4.320 -0.001 0.000 0.265 9 K C -0.532 176.052 176.600 -0.027 0.000 0.948 9 K CA -0.705 55.571 56.287 -0.019 0.000 0.842 9 K CB 2.780 35.272 32.500 -0.014 0.000 1.392 9 K HN 0.750 nan 8.250 nan 0.000 0.436 10 G N -0.055 108.729 108.800 -0.026 0.000 2.870 10 G HA2 0.158 4.117 3.960 -0.001 0.000 0.299 10 G HA3 0.158 4.117 3.960 -0.001 0.000 0.299 10 G C -0.544 174.343 174.900 -0.022 0.000 1.324 10 G CA -0.385 44.697 45.100 -0.030 0.000 0.808 10 G HN 0.507 nan 8.290 nan 0.000 0.535 11 D N -0.396 119.991 120.400 -0.021 0.000 2.277 11 D HA 0.105 4.744 4.640 -0.001 0.000 0.208 11 D C 1.620 177.913 176.300 -0.012 0.000 0.962 11 D CA 1.159 55.151 54.000 -0.014 0.000 0.865 11 D CB 0.357 41.150 40.800 -0.011 0.000 0.939 11 D HN 0.399 nan 8.370 nan 0.000 0.510 12 G N 0.862 109.653 108.800 -0.015 0.000 2.945 12 G HA2 0.261 4.220 3.960 -0.001 0.000 0.156 12 G HA3 0.261 4.220 3.960 -0.001 0.000 0.156 12 G C -1.516 173.375 174.900 -0.016 0.000 1.375 12 G CA -0.347 44.745 45.100 -0.013 0.000 1.039 12 G HN -0.030 nan 8.290 nan 0.000 0.586 13 P HA 0.161 nan 4.420 nan 0.000 0.245 13 P C 0.223 177.505 177.300 -0.029 0.000 1.203 13 P CA -0.001 63.088 63.100 -0.019 0.000 0.792 13 P CB 0.162 31.852 31.700 -0.015 0.000 0.997 14 V N 0.538 120.428 119.914 -0.039 0.000 2.572 14 V HA 0.474 4.594 4.120 -0.001 0.000 0.291 14 V C 0.561 176.631 176.094 -0.040 0.000 1.039 14 V CA 0.254 62.521 62.300 -0.054 0.000 1.055 14 V CB -0.200 31.577 31.823 -0.076 0.000 0.969 14 V HN 0.335 nan 8.190 nan 0.000 0.482 15 Q N 2.217 121.995 119.800 -0.037 0.000 2.462 15 Q HA 0.852 5.191 4.340 -0.001 0.000 0.285 15 Q C -0.286 175.701 176.000 -0.022 0.000 1.035 15 Q CA -0.364 55.425 55.803 -0.023 0.000 0.799 15 Q CB 2.292 31.020 28.738 -0.017 0.000 1.452 15 Q HN 1.722 nan 8.270 nan 0.000 0.404 16 G N -0.191 108.603 108.800 -0.010 0.000 2.387 16 G HA2 0.594 4.554 3.960 -0.001 0.000 0.294 16 G HA3 0.594 4.554 3.960 -0.001 0.000 0.294 16 G C -1.070 173.830 174.900 0.001 0.000 1.509 16 G CA 0.274 45.370 45.100 -0.006 0.000 0.806 16 G HN 0.933 nan 8.290 nan 0.000 0.546 17 T N 1.453 116.005 114.554 -0.003 0.000 2.840 17 T HA 0.575 4.925 4.350 -0.001 0.000 0.287 17 T C -0.348 174.309 174.700 -0.071 0.000 0.991 17 T CA -0.416 61.661 62.100 -0.039 0.000 0.964 17 T CB 0.953 69.815 68.868 -0.010 0.000 0.954 17 T HN 0.429 nan 8.240 nan 0.000 0.438 18 I N 3.590 124.086 120.570 -0.124 0.000 2.441 18 I HA 0.394 4.564 4.170 -0.001 0.000 0.295 18 I C 0.218 176.110 176.117 -0.376 0.000 0.994 18 I CA -0.833 60.365 61.300 -0.171 0.000 1.144 18 I CB 1.503 39.456 38.000 -0.077 0.000 1.314 18 I HN 0.605 nan 8.210 nan 0.000 0.445 19 H N 5.588 124.561 119.070 -0.162 0.000 2.472 19 H HA 0.546 5.101 4.556 -0.001 0.000 0.338 19 H C -1.239 173.957 175.328 -0.221 0.000 1.133 19 H CA -0.292 55.725 56.048 -0.051 0.000 1.216 19 H CB 2.012 31.769 29.762 -0.009 0.000 1.497 19 H HN 0.255 nan 8.280 nan 0.000 0.500 20 F N 0.628 120.662 119.950 0.139 0.000 2.540 20 F HA 0.301 4.827 4.527 -0.001 0.000 0.317 20 F C 0.254 176.109 175.800 0.092 0.000 1.104 20 F CA -0.853 57.206 58.000 0.099 0.000 0.913 20 F CB 2.161 41.198 39.000 0.062 0.000 1.170 20 F HN 0.474 nan 8.300 nan 0.000 0.450 21 E N 1.531 121.876 120.200 0.242 0.000 2.278 21 E HA 0.730 5.080 4.350 -0.001 0.000 0.272 21 E C -1.529 175.149 176.600 0.130 0.000 0.890 21 E CA -0.888 55.606 56.400 0.157 0.000 0.770 21 E CB 1.777 31.541 29.700 0.107 0.000 1.212 21 E HN 0.799 nan 8.360 nan 0.000 0.415 22 A N 3.131 126.015 122.820 0.107 0.000 2.404 22 A HA 0.392 4.711 4.320 -0.001 0.000 0.273 22 A C -0.543 177.081 177.584 0.068 0.000 1.144 22 A CA -0.459 51.631 52.037 0.088 0.000 0.806 22 A CB 0.645 19.689 19.000 0.073 0.000 1.080 22 A HN 0.284 nan 8.150 nan 0.000 0.509 23 K N 2.277 122.714 120.400 0.062 0.000 2.621 23 K HA 0.563 4.882 4.320 -0.001 0.000 0.233 23 K C 0.863 177.489 176.600 0.043 0.000 0.972 23 K CA 0.078 56.393 56.287 0.047 0.000 0.988 23 K CB 0.579 33.105 32.500 0.042 0.000 1.187 23 K HN 2.416 nan 8.250 nan 0.000 0.471 24 G N 2.378 111.201 108.800 0.038 0.000 2.629 24 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.313 24 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.313 24 G C 0.346 175.271 174.900 0.042 0.000 1.217 24 G CA 0.722 45.843 45.100 0.035 0.000 0.994 24 G HN 0.646 nan 8.290 nan 0.000 0.549 25 D N 1.911 122.336 120.400 0.041 0.000 2.388 25 D HA 0.311 4.951 4.640 -0.001 0.000 0.221 25 D C 1.190 177.522 176.300 0.052 0.000 1.133 25 D CA 1.093 55.121 54.000 0.048 0.000 0.831 25 D CB 0.168 40.994 40.800 0.043 0.000 0.962 25 D HN 0.711 nan 8.370 nan 0.000 0.502 26 T N -2.949 111.637 114.554 0.054 0.000 2.910 26 T HA 0.647 4.997 4.350 -0.001 0.000 0.287 26 T C -0.227 174.521 174.700 0.079 0.000 1.050 26 T CA -0.725 61.411 62.100 0.059 0.000 1.011 26 T CB 2.529 71.426 68.868 0.049 0.000 1.195 26 T HN -0.259 nan 8.240 nan 0.000 0.540 27 V N 1.170 121.141 119.914 0.095 0.000 2.638 27 V HA 0.499 4.619 4.120 -0.001 0.000 0.306 27 V C -0.558 175.606 176.094 0.117 0.000 1.052 27 V CA -0.858 61.521 62.300 0.131 0.000 0.885 27 V CB 2.050 33.983 31.823 0.184 0.000 0.999 27 V HN 0.901 nan 8.190 nan 0.000 0.424 28 V N 5.706 125.683 119.914 0.105 0.000 2.364 28 V HA 0.357 4.476 4.120 -0.001 0.000 0.272 28 V C -0.053 176.064 176.094 0.038 0.000 1.036 28 V CA -0.481 61.858 62.300 0.066 0.000 0.880 28 V CB 1.531 33.384 31.823 0.050 0.000 0.991 28 V HN 0.610 nan 8.190 nan 0.000 0.460 29 V N 5.338 125.245 119.914 -0.011 0.000 2.350 29 V HA 0.581 4.701 4.120 -0.001 0.000 0.276 29 V C 0.513 176.539 176.094 -0.112 0.000 1.028 29 V CA -0.219 61.981 62.300 -0.166 0.000 0.860 29 V CB 1.234 32.983 31.823 -0.123 0.000 0.990 29 V HN 1.022 nan 8.190 nan 0.000 0.453 30 T N 1.269 115.753 114.554 -0.116 0.000 2.888 30 T HA 1.000 5.349 4.350 -0.001 0.000 0.288 30 T C 0.059 174.748 174.700 -0.018 0.000 1.063 30 T CA -0.251 61.821 62.100 -0.047 0.000 1.010 30 T CB 2.172 71.032 68.868 -0.012 0.000 1.214 30 T HN 1.631 nan 8.240 nan 0.000 0.533 31 G N 0.092 108.897 108.800 0.009 0.000 2.347 31 G HA2 0.445 4.404 3.960 -0.001 0.000 0.341 31 G HA3 0.445 4.404 3.960 -0.001 0.000 0.341 31 G C -0.743 174.144 174.900 -0.022 0.000 1.287 31 G CA -0.198 44.927 45.100 0.043 0.000 0.984 31 G HN 1.971 nan 8.290 nan 0.000 0.526 32 S N -1.392 114.295 115.700 -0.021 0.000 2.564 32 S HA 0.850 5.319 4.470 -0.001 0.000 0.274 32 S C -0.897 173.670 174.600 -0.054 0.000 1.124 32 S CA -0.802 57.368 58.200 -0.050 0.000 0.869 32 S CB 2.080 65.264 63.200 -0.027 0.000 1.105 32 S HN 1.161 nan 8.310 nan 0.000 0.472 33 I N 2.031 122.554 120.570 -0.078 0.000 2.545 33 I HA 0.608 4.777 4.170 -0.001 0.000 0.292 33 I C 0.053 176.128 176.117 -0.070 0.000 1.040 33 I CA -0.543 60.712 61.300 -0.074 0.000 1.068 33 I CB 2.621 40.555 38.000 -0.110 0.000 1.251 33 I HN 0.992 nan 8.210 nan 0.000 0.424 34 T N 0.225 114.744 114.554 -0.058 0.000 2.888 34 T HA 0.683 5.033 4.350 -0.001 0.000 0.288 34 T C 0.687 175.354 174.700 -0.055 0.000 1.063 34 T CA -0.110 61.961 62.100 -0.049 0.000 1.010 34 T CB 1.759 70.609 68.868 -0.031 0.000 1.214 34 T HN 1.131 nan 8.240 nan 0.000 0.533 35 G N 0.170 108.944 108.800 -0.043 0.000 2.148 35 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.254 35 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.254 35 G C -0.086 174.780 174.900 -0.056 0.000 0.981 35 G CA 0.296 45.372 45.100 -0.039 0.000 0.670 35 G HN 0.881 nan 8.290 nan 0.000 0.528 36 L N 1.560 122.736 121.223 -0.079 0.000 2.350 36 L HA 0.503 4.843 4.340 -0.001 0.000 0.275 36 L C 1.476 178.359 176.870 0.023 0.000 1.099 36 L CA -0.230 54.534 54.840 -0.126 0.000 0.808 36 L CB 1.188 43.095 42.059 -0.254 0.000 1.149 36 L HN 0.351 nan 8.230 nan 0.000 0.442 37 T N -0.811 113.812 114.554 0.114 0.000 2.888 37 T HA 0.071 4.421 4.350 -0.001 0.000 0.301 37 T C 0.158 174.978 174.700 0.200 0.000 1.001 37 T CA -0.699 61.487 62.100 0.144 0.000 1.147 37 T CB 0.778 69.740 68.868 0.157 0.000 0.931 37 T HN 0.669 nan 8.240 nan 0.000 0.541 38 E N 1.851 122.113 120.200 0.103 0.000 2.565 38 E HA 0.296 4.646 4.350 -0.001 0.000 0.268 38 E C 0.772 177.401 176.600 0.049 0.000 1.000 38 E CA 0.966 57.413 56.400 0.078 0.000 0.964 38 E CB -0.453 29.268 29.700 0.035 0.000 0.955 38 E HN 1.229 nan 8.360 nan 0.000 0.459 39 G N 3.024 111.834 108.800 0.017 0.000 2.373 39 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.634 39 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.634 39 G C -1.451 173.368 174.900 -0.134 0.000 1.267 39 G CA -0.353 44.702 45.100 -0.075 0.000 1.008 39 G HN 0.614 nan 8.290 nan 0.000 0.497 40 D N 0.997 121.271 120.400 -0.210 0.000 2.256 40 D HA 0.625 5.265 4.640 -0.001 0.000 0.250 40 D C 0.034 176.116 176.300 -0.363 0.000 1.093 40 D CA 0.302 54.202 54.000 -0.168 0.000 0.882 40 D CB 0.568 41.323 40.800 -0.075 0.000 1.185 40 D HN 0.429 nan 8.370 nan 0.000 0.437 41 H N 0.159 119.244 119.070 0.026 0.000 2.667 41 H HA 0.385 4.941 4.556 -0.001 0.000 0.353 41 H C 0.388 175.765 175.328 0.082 0.000 1.072 41 H CA -0.898 55.186 56.048 0.060 0.000 1.214 41 H CB 1.808 31.600 29.762 0.050 0.000 1.600 41 H HN 0.433 nan 8.280 nan 0.000 0.527 42 G N 1.843 110.777 108.800 0.222 0.000 2.305 42 G HA2 0.133 4.092 3.960 -0.001 0.000 0.243 42 G HA3 0.133 4.092 3.960 -0.001 0.000 0.243 42 G C -0.886 174.037 174.900 0.039 0.000 1.288 42 G CA 0.152 45.292 45.100 0.066 0.000 0.901 42 G HN 0.369 nan 8.290 nan 0.000 0.516 43 F N 3.408 123.107 119.950 -0.420 0.000 2.513 43 F HA 0.485 5.012 4.527 -0.001 0.000 0.358 43 F C -0.200 175.435 175.800 -0.274 0.000 1.118 43 F CA -1.110 56.748 58.000 -0.238 0.000 1.037 43 F CB 0.931 39.901 39.000 -0.049 0.000 1.276 43 F HN 0.622 nan 8.300 nan 0.000 0.446 44 H N 2.369 121.444 119.070 0.008 0.000 2.928 44 H HA 0.613 5.169 4.556 0.000 0.000 0.371 44 H C -1.183 174.122 175.328 -0.038 0.000 1.186 44 H CA -1.484 54.501 56.048 -0.105 0.000 1.134 44 H CB 2.033 31.633 29.762 -0.271 0.000 1.824 44 H HN 0.138 nan 8.280 nan 0.000 0.554 45 V N 2.939 122.902 119.914 0.082 0.000 2.389 45 V HA 0.064 4.184 4.120 -0.001 0.000 0.264 45 V C 0.359 176.553 176.094 0.167 0.000 1.049 45 V CA -0.269 62.089 62.300 0.095 0.000 0.932 45 V CB -0.308 31.563 31.823 0.080 0.000 1.011 45 V HN 0.702 nan 8.190 nan 0.000 0.475 46 H N 2.840 121.949 119.070 0.066 0.000 2.508 46 H HA 0.171 4.727 4.556 -0.000 0.000 0.358 46 H C 0.791 176.087 175.328 -0.053 0.000 1.212 46 H CA -0.291 55.813 56.048 0.093 0.000 1.356 46 H CB 1.815 31.650 29.762 0.121 0.000 1.525 46 H HN 0.630 nan 8.280 nan 0.000 0.578 47 Q N 1.230 120.980 119.800 -0.083 0.000 2.046 47 Q HA -0.071 4.268 4.340 -0.001 0.000 0.200 47 Q C -0.355 175.306 176.000 -0.565 0.000 0.975 47 Q CA 1.323 56.874 55.803 -0.420 0.000 0.836 47 Q CB 0.273 28.551 28.738 -0.766 0.000 0.896 47 Q HN 0.313 nan 8.270 nan 0.000 0.428 48 F N -1.471 118.495 119.950 0.027 0.000 2.432 48 F HA 0.445 4.971 4.527 -0.001 0.000 0.329 48 F C 0.964 176.748 175.800 -0.028 0.000 1.076 48 F CA -0.833 57.158 58.000 -0.016 0.000 1.018 48 F CB 1.334 40.337 39.000 0.005 0.000 1.201 48 F HN -0.107 nan 8.300 nan 0.000 0.489 49 G N 0.500 109.392 108.800 0.153 0.000 3.949 49 G HA2 0.085 4.044 3.960 -0.001 0.000 0.295 49 G HA3 0.085 4.044 3.960 -0.001 0.000 0.295 49 G C -0.854 174.078 174.900 0.054 0.000 1.286 49 G CA -0.159 44.970 45.100 0.050 0.000 1.171 49 G HN 0.490 nan 8.290 nan 0.000 0.586 50 D N 0.460 120.913 120.400 0.089 0.000 2.412 50 D HA 0.109 4.749 4.640 -0.001 0.000 0.224 50 D C 0.349 176.664 176.300 0.024 0.000 1.093 50 D CA -0.587 53.436 54.000 0.038 0.000 0.850 50 D CB 1.035 41.842 40.800 0.011 0.000 1.046 50 D HN 0.145 nan 8.370 nan 0.000 0.507 51 N N 1.911 120.613 118.700 0.004 0.000 2.238 51 N HA -0.046 4.694 4.740 -0.001 0.000 0.222 51 N C 1.248 176.753 175.510 -0.009 0.000 1.133 51 N CA 0.224 53.272 53.050 -0.004 0.000 0.854 51 N CB 0.332 38.814 38.487 -0.009 0.000 1.041 51 N HN 0.326 nan 8.380 nan 0.000 0.510 52 T N -2.592 111.955 114.554 -0.012 0.000 3.007 52 T HA -0.089 4.261 4.350 -0.001 0.000 0.270 52 T C 0.826 175.518 174.700 -0.013 0.000 1.107 52 T CA 1.045 63.135 62.100 -0.016 0.000 1.118 52 T CB -0.093 68.761 68.868 -0.023 0.000 0.889 52 T HN 0.238 nan 8.240 nan 0.000 0.506 53 Q N 1.006 120.800 119.800 -0.010 0.000 2.318 53 Q HA 0.462 4.802 4.340 -0.001 0.000 0.371 53 Q C 1.021 177.017 176.000 -0.007 0.000 0.896 53 Q CA -0.259 55.540 55.803 -0.007 0.000 1.134 53 Q CB 0.886 29.622 28.738 -0.004 0.000 1.329 53 Q HN 0.624 nan 8.270 nan 0.000 0.413 54 G N 0.551 109.345 108.800 -0.011 0.000 2.582 54 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.288 54 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.288 54 G C 0.781 175.667 174.900 -0.024 0.000 1.247 54 G CA 0.144 45.233 45.100 -0.018 0.000 0.972 54 G HN 0.502 nan 8.290 nan 0.000 0.557 55 c N 1.130 119.706 118.600 -0.041 0.000 2.500 55 c HA 0.190 4.759 4.570 -0.001 0.000 0.273 55 c C 3.191 177.249 174.090 -0.053 0.000 1.428 55 c CA 2.029 58.316 56.329 -0.070 0.000 1.766 55 c CB -1.805 40.633 42.510 -0.120 0.000 1.817 55 c HN 1.125 nan 8.230 nan 0.000 0.543 56 T N 0.497 115.042 114.554 -0.015 0.000 2.777 56 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 56 T C 1.689 176.418 174.700 0.048 0.000 1.040 56 T CA 2.015 64.125 62.100 0.018 0.000 1.141 56 T CB -0.630 68.250 68.868 0.021 0.000 0.868 56 T HN 0.589 nan 8.240 nan 0.000 0.444 57 S N 1.292 117.015 115.700 0.038 0.000 2.607 57 S HA 0.433 4.903 4.470 -0.001 0.000 0.224 57 S C 2.100 176.783 174.600 0.138 0.000 0.969 57 S CA 0.306 58.542 58.200 0.060 0.000 0.927 57 S CB -0.525 62.683 63.200 0.014 0.000 0.772 57 S HN 0.729 nan 8.310 nan 0.000 0.533 58 A N 1.426 124.329 122.820 0.138 0.000 2.172 58 A HA 0.479 4.798 4.320 -0.001 0.000 0.216 58 A C 1.640 179.432 177.584 0.347 0.000 1.154 58 A CA 0.678 52.835 52.037 0.200 0.000 0.701 58 A CB -1.333 17.697 19.000 0.049 0.000 0.789 58 A HN 1.386 nan 8.150 nan 0.000 0.465 59 G N -0.715 108.302 108.800 0.362 0.000 2.598 59 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.244 59 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.244 59 G C -2.401 172.703 174.900 0.339 0.000 1.302 59 G CA -0.121 45.195 45.100 0.359 0.000 0.903 59 G HN 0.514 nan 8.290 nan 0.000 0.575 60 P HA 0.282 nan 4.420 nan 0.000 0.293 60 P C -0.098 177.055 177.300 -0.245 0.000 1.304 60 P CA -0.440 62.615 63.100 -0.075 0.000 0.767 60 P CB 0.321 31.935 31.700 -0.143 0.000 1.247 61 H N -1.148 117.605 119.070 -0.530 0.000 2.897 61 H HA 0.018 4.574 4.556 -0.001 0.000 0.347 61 H C 0.035 175.183 175.328 -0.299 0.000 1.068 61 H CA -0.600 55.128 56.048 -0.533 0.000 1.426 61 H CB -0.019 29.473 29.762 -0.451 0.000 1.410 61 H HN 0.277 nan 8.280 nan 0.000 0.597 62 F N 3.602 123.446 119.950 -0.178 0.000 2.519 62 F HA -0.001 4.526 4.527 0.001 0.000 0.375 62 F C 0.059 175.774 175.800 -0.142 0.000 1.084 62 F CA -0.616 57.286 58.000 -0.163 0.000 1.147 62 F CB -0.270 38.667 39.000 -0.104 0.000 1.088 62 F HN 0.467 nan 8.300 nan 0.000 0.555 63 N N 8.368 126.865 118.700 -0.338 0.000 2.752 63 N HA 0.341 5.081 4.740 -0.001 0.000 0.260 63 N C -2.118 173.222 175.510 -0.283 0.000 1.562 63 N CA -1.753 51.092 53.050 -0.342 0.000 0.788 63 N CB 0.786 39.066 38.487 -0.345 0.000 1.192 63 N HN 0.238 nan 8.380 nan 0.000 0.503 64 P HA -0.057 nan 4.420 nan 0.000 0.218 64 P C 0.656 177.918 177.300 -0.063 0.000 1.149 64 P CA 0.902 63.891 63.100 -0.185 0.000 0.817 64 P CB 0.481 32.090 31.700 -0.153 0.000 0.785 65 L N -0.665 120.515 121.223 -0.072 0.000 2.685 65 L HA 0.188 4.527 4.340 -0.001 0.000 0.233 65 L C 0.286 177.146 176.870 -0.017 0.000 1.173 65 L CA -0.260 54.567 54.840 -0.022 0.000 0.961 65 L CB -0.831 41.208 42.059 -0.033 0.000 1.217 65 L HN -0.193 nan 8.230 nan 0.000 0.478 66 S N 0.986 116.675 115.700 -0.018 0.000 3.336 66 S HA -0.185 4.285 4.470 -0.001 0.000 0.362 66 S C 0.375 174.995 174.600 0.034 0.000 0.941 66 S CA 0.970 59.175 58.200 0.008 0.000 1.297 66 S CB -1.271 61.931 63.200 0.004 0.000 0.915 66 S HN 0.475 nan 8.310 nan 0.000 0.527 67 K N 0.385 120.826 120.400 0.069 0.000 2.267 67 K HA 0.480 4.799 4.320 -0.001 0.000 0.236 67 K C 0.384 177.018 176.600 0.056 0.000 1.030 67 K CA -0.936 55.370 56.287 0.031 0.000 0.930 67 K CB 0.736 33.220 32.500 -0.026 0.000 1.182 67 K HN 0.057 nan 8.250 nan 0.000 0.474 68 K N 0.389 120.736 120.400 -0.089 0.000 2.098 68 K HA 0.089 4.409 4.320 -0.001 0.000 0.257 68 K C -0.385 175.862 176.600 -0.589 0.000 0.999 68 K CA -0.460 55.731 56.287 -0.160 0.000 0.924 68 K CB 0.603 33.044 32.500 -0.098 0.000 1.028 68 K HN 0.630 nan 8.250 nan 0.000 0.466 69 H N -0.739 117.885 119.070 -0.744 0.000 2.928 69 H HA 0.389 4.944 4.556 -0.001 0.000 0.338 69 H C 0.494 175.594 175.328 -0.381 0.000 1.047 69 H CA 1.409 56.969 56.048 -0.814 0.000 1.435 69 H CB 0.208 29.803 29.762 -0.279 0.000 1.428 69 H HN 0.693 nan 8.280 nan 0.000 0.590 70 G N 2.030 110.273 108.800 -0.928 0.000 3.021 70 G HA2 0.546 4.506 3.960 -0.001 0.000 0.290 70 G HA3 0.546 4.506 3.960 -0.001 0.000 0.290 70 G C -0.480 174.098 174.900 -0.537 0.000 1.291 70 G CA -0.502 44.276 45.100 -0.536 0.000 0.834 70 G HN 0.902 nan 8.290 nan 0.000 0.564 71 G N -1.135 107.508 108.800 -0.261 0.000 2.537 71 G HA2 0.617 4.577 3.960 -0.001 0.000 0.323 71 G HA3 0.617 4.577 3.960 -0.001 0.000 0.323 71 G C -1.403 173.432 174.900 -0.108 0.000 1.207 71 G CA -1.081 43.935 45.100 -0.139 0.000 0.976 71 G HN 0.304 nan 8.290 nan 0.000 0.487 72 P HA -0.072 nan 4.420 nan 0.000 0.216 72 P C 1.093 178.370 177.300 -0.037 0.000 1.150 72 P CA 1.263 64.345 63.100 -0.028 0.000 0.837 72 P CB 0.259 31.970 31.700 0.017 0.000 0.786 73 K N -0.809 119.571 120.400 -0.033 0.000 2.432 73 K HA 0.024 4.343 4.320 -0.001 0.000 0.196 73 K C 0.628 177.199 176.600 -0.048 0.000 1.038 73 K CA 0.329 56.596 56.287 -0.033 0.000 0.986 73 K CB -0.352 32.135 32.500 -0.022 0.000 0.782 73 K HN 0.218 nan 8.250 nan 0.000 0.485 74 D N 0.819 121.178 120.400 -0.068 0.000 2.358 74 D HA 0.028 4.668 4.640 -0.001 0.000 0.244 74 D C 1.445 177.695 176.300 -0.084 0.000 1.163 74 D CA 0.325 54.278 54.000 -0.079 0.000 0.945 74 D CB 0.795 41.533 40.800 -0.103 0.000 1.152 74 D HN 0.256 nan 8.370 nan 0.000 0.451 75 E N 0.365 120.518 120.200 -0.078 0.000 2.166 75 E HA -0.053 4.296 4.350 -0.001 0.000 0.192 75 E C 0.817 177.361 176.600 -0.093 0.000 0.967 75 E CA 0.552 56.906 56.400 -0.076 0.000 0.840 75 E CB -0.221 29.445 29.700 -0.057 0.000 0.795 75 E HN 0.449 nan 8.360 nan 0.000 0.470 76 E N 0.895 121.036 120.200 -0.099 0.000 1.963 76 E HA 0.339 4.689 4.350 -0.001 0.000 0.274 76 E C -0.177 176.319 176.600 -0.173 0.000 1.061 76 E CA -0.338 55.994 56.400 -0.113 0.000 0.847 76 E CB -0.211 29.433 29.700 -0.094 0.000 1.083 76 E HN 0.494 nan 8.360 nan 0.000 0.402 77 R N 1.869 122.255 120.500 -0.191 0.000 2.733 77 R HA 0.442 4.782 4.340 -0.001 0.000 0.272 77 R C -0.833 175.356 176.300 -0.184 0.000 1.029 77 R CA -0.978 54.956 56.100 -0.277 0.000 0.888 77 R CB 0.703 30.862 30.300 -0.235 0.000 1.251 77 R HN 0.338 nan 8.270 nan 0.000 0.464 78 H N -0.523 118.449 119.070 -0.163 0.000 2.547 78 H HA 0.145 4.700 4.556 -0.001 0.000 0.362 78 H C 1.017 176.222 175.328 -0.205 0.000 1.181 78 H CA -0.740 55.215 56.048 -0.154 0.000 1.376 78 H CB 1.854 31.578 29.762 -0.064 0.000 1.488 78 H HN 0.254 nan 8.280 nan 0.000 0.583 79 V N 2.148 121.956 119.914 -0.176 0.000 2.407 79 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 79 V C 2.220 178.275 176.094 -0.064 0.000 1.055 79 V CA 2.306 64.458 62.300 -0.247 0.000 1.049 79 V CB -0.619 30.903 31.823 -0.502 0.000 0.662 79 V HN 1.053 nan 8.190 nan 0.000 0.455 80 G N -0.717 108.086 108.800 0.004 0.000 2.848 80 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.208 80 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.208 80 G C 0.184 175.081 174.900 -0.004 0.000 1.152 80 G CA -0.110 45.026 45.100 0.061 0.000 0.789 80 G HN 0.445 nan 8.290 nan 0.000 0.531 81 D N 0.931 121.314 120.400 -0.028 0.000 2.383 81 D HA 0.162 4.802 4.640 -0.001 0.000 0.245 81 D C 1.011 177.350 176.300 0.065 0.000 1.263 81 D CA 0.062 54.041 54.000 -0.035 0.000 0.936 81 D CB 1.137 41.820 40.800 -0.194 0.000 1.053 81 D HN 0.131 nan 8.370 nan 0.000 0.507 82 L N 1.438 122.777 121.223 0.193 0.000 2.741 82 L HA 0.212 4.551 4.340 -0.001 0.000 0.237 82 L C 1.647 178.661 176.870 0.241 0.000 1.178 82 L CA -0.300 54.656 54.840 0.193 0.000 0.973 82 L CB -0.229 41.960 42.059 0.218 0.000 1.255 82 L HN 0.525 nan 8.230 nan 0.000 0.498 83 G N 1.407 110.352 108.800 0.242 0.000 2.565 83 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.295 83 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.295 83 G C 0.034 175.076 174.900 0.236 0.000 1.165 83 G CA -0.027 45.206 45.100 0.221 0.000 0.977 83 G HN 0.400 nan 8.290 nan 0.000 0.546 84 N N -0.116 118.676 118.700 0.154 0.000 2.262 84 N HA 0.589 5.329 4.740 -0.001 0.000 0.295 84 N C -0.349 175.178 175.510 0.028 0.000 1.161 84 N CA 0.153 53.270 53.050 0.110 0.000 0.767 84 N CB 2.696 41.226 38.487 0.072 0.000 1.499 84 N HN 1.137 nan 8.380 nan 0.000 0.476 85 V N -1.629 118.280 119.914 -0.009 0.000 2.815 85 V HA 0.749 4.869 4.120 -0.001 0.000 0.314 85 V C -0.134 175.960 176.094 0.000 0.000 1.064 85 V CA -0.489 61.742 62.300 -0.116 0.000 0.952 85 V CB 1.643 33.260 31.823 -0.343 0.000 1.020 85 V HN 0.608 nan 8.190 nan 0.000 0.439 86 T N 2.720 117.264 114.554 -0.016 0.000 2.815 86 T HA 0.753 5.102 4.350 -0.001 0.000 0.289 86 T C 0.028 174.751 174.700 0.038 0.000 1.000 86 T CA 0.038 62.155 62.100 0.027 0.000 0.958 86 T CB 1.247 70.112 68.868 -0.004 0.000 0.944 86 T HN 1.320 nan 8.240 nan 0.000 0.442 87 A N 3.597 126.484 122.820 0.110 0.000 2.366 87 A HA 0.562 4.881 4.320 -0.001 0.000 0.272 87 A C 0.574 178.184 177.584 0.044 0.000 1.135 87 A CA -0.772 51.312 52.037 0.077 0.000 0.804 87 A CB 0.075 19.166 19.000 0.151 0.000 1.064 87 A HN 0.881 nan 8.150 nan 0.000 0.499 88 D N 2.670 123.081 120.400 0.018 0.000 2.398 88 D HA 0.337 4.977 4.640 -0.001 0.000 0.264 88 D C 1.370 177.679 176.300 0.015 0.000 1.263 88 D CA 0.322 54.328 54.000 0.010 0.000 1.037 88 D CB 0.161 40.961 40.800 -0.001 0.000 1.101 88 D HN 0.429 nan 8.370 nan 0.000 0.551 89 K N -0.463 119.943 120.400 0.009 0.000 2.147 89 K HA -0.125 4.195 4.320 -0.001 0.000 0.205 89 K C 1.588 178.194 176.600 0.010 0.000 1.049 89 K CA 1.606 57.899 56.287 0.010 0.000 0.936 89 K CB -1.093 nan 32.500 nan 0.000 0.722 89 K HN 0.522 nan 8.250 nan 0.000 0.446 90 N N -0.726 117.978 118.700 0.006 0.000 2.398 90 N HA 0.092 4.831 4.740 -0.001 0.000 0.188 90 N C 1.195 176.706 175.510 0.002 0.000 1.122 90 N CA 0.927 53.978 53.050 0.002 0.000 0.866 90 N CB 0.758 39.244 38.487 -0.002 0.000 0.970 90 N HN 0.654 nan 8.380 nan 0.000 0.462 91 G N 0.014 108.818 108.800 0.008 0.000 2.141 91 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.242 91 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.242 91 G C -0.248 174.642 174.900 -0.016 0.000 0.982 91 G CA 0.022 45.125 45.100 0.005 0.000 0.662 91 G HN 0.187 nan 8.290 nan 0.000 0.527 92 V N 0.947 120.852 119.914 -0.014 0.000 2.370 92 V HA 0.745 4.864 4.120 -0.001 0.000 0.279 92 V C 0.639 176.713 176.094 -0.032 0.000 1.029 92 V CA -0.075 62.209 62.300 -0.027 0.000 0.870 92 V CB 1.414 33.224 31.823 -0.022 0.000 0.984 92 V HN 1.105 nan 8.190 nan 0.000 0.451 93 A N 6.977 129.763 122.820 -0.057 0.000 2.288 93 A HA 0.772 5.091 4.320 -0.001 0.000 0.320 93 A C -0.555 176.971 177.584 -0.097 0.000 1.217 93 A CA -0.503 51.487 52.037 -0.077 0.000 0.840 93 A CB 0.487 19.425 19.000 -0.103 0.000 1.179 93 A HN 0.634 nan 8.150 nan 0.000 0.504 94 I N 3.814 124.331 120.570 -0.088 0.000 2.321 94 I HA 0.255 4.424 4.170 -0.001 0.000 0.291 94 I C -0.217 175.828 176.117 -0.119 0.000 0.998 94 I CA -0.244 61.006 61.300 -0.084 0.000 1.227 94 I CB 1.398 39.365 38.000 -0.055 0.000 1.368 94 I HN 0.317 nan 8.210 nan 0.000 0.466 95 V N 6.042 125.872 119.914 -0.141 0.000 2.481 95 V HA 0.423 4.543 4.120 -0.001 0.000 0.286 95 V C -0.134 175.901 176.094 -0.099 0.000 1.042 95 V CA -0.330 61.863 62.300 -0.178 0.000 0.928 95 V CB 1.797 33.462 31.823 -0.263 0.000 0.986 95 V HN 0.676 nan 8.190 nan 0.000 0.462 96 D N 4.098 124.453 120.400 -0.075 0.000 2.362 96 D HA 0.398 5.038 4.640 -0.001 0.000 0.232 96 D C -1.174 175.116 176.300 -0.016 0.000 1.329 96 D CA -0.130 53.847 54.000 -0.038 0.000 0.944 96 D CB 0.740 41.523 40.800 -0.028 0.000 1.471 96 D HN 0.421 nan 8.370 nan 0.000 0.533 97 I N 1.243 121.817 120.570 0.007 0.000 2.785 97 I HA 0.532 4.702 4.170 -0.001 0.000 0.302 97 I C -0.415 175.727 176.117 0.042 0.000 1.069 97 I CA -1.207 60.116 61.300 0.038 0.000 1.045 97 I CB 2.732 40.786 38.000 0.091 0.000 1.236 97 I HN -0.028 nan 8.210 nan 0.000 0.429 98 V N 3.000 122.940 119.914 0.044 0.000 2.443 98 V HA 0.355 4.474 4.120 -0.001 0.000 0.293 98 V C -1.149 174.976 176.094 0.052 0.000 1.021 98 V CA -0.389 61.939 62.300 0.046 0.000 0.848 98 V CB 1.689 33.531 31.823 0.033 0.000 0.998 98 V HN 0.705 nan 8.190 nan 0.000 0.424 99 D N 5.670 126.111 120.400 0.068 0.000 2.481 99 D HA 0.631 5.270 4.640 -0.001 0.000 0.244 99 D C -2.021 174.309 176.300 0.050 0.000 1.057 99 D CA -1.702 52.333 54.000 0.057 0.000 0.848 99 D CB 3.459 44.305 40.800 0.077 0.000 1.388 99 D HN 0.269 nan 8.370 nan 0.000 0.475 100 P HA 0.095 nan 4.420 nan 0.000 0.252 100 P C 0.750 178.049 177.300 -0.000 0.000 1.218 100 P CA -0.126 62.985 63.100 0.019 0.000 0.807 100 P CB 0.623 32.326 31.700 0.005 0.000 1.072 101 L N 0.197 121.400 121.223 -0.033 0.000 2.286 101 L HA 0.291 4.631 4.340 -0.001 0.000 0.203 101 L C 1.141 177.966 176.870 -0.075 0.000 1.068 101 L CA 0.323 55.088 54.840 -0.125 0.000 0.811 101 L CB -0.829 41.115 42.059 -0.191 0.000 0.989 101 L HN -0.184 nan 8.230 nan 0.000 0.467 102 I N -1.753 118.831 120.570 0.023 0.000 2.836 102 I HA 0.369 4.539 4.170 -0.001 0.000 0.285 102 I C 0.346 176.551 176.117 0.148 0.000 1.174 102 I CA 0.033 61.402 61.300 0.115 0.000 1.405 102 I CB 0.663 38.751 38.000 0.147 0.000 1.385 102 I HN 0.055 nan 8.210 nan 0.000 0.594 103 S N 3.355 119.166 115.700 0.185 0.000 2.588 103 S HA 0.549 5.018 4.470 -0.001 0.000 0.275 103 S C 0.121 174.772 174.600 0.085 0.000 1.130 103 S CA -0.901 57.391 58.200 0.153 0.000 0.855 103 S CB 1.728 65.065 63.200 0.228 0.000 1.116 103 S HN 0.712 nan 8.310 nan 0.000 0.472 104 L N 2.361 123.620 121.223 0.059 0.000 2.607 104 L HA 0.316 4.655 4.340 -0.001 0.000 0.228 104 L C 0.364 177.238 176.870 0.007 0.000 1.123 104 L CA 0.036 54.882 54.840 0.010 0.000 0.890 104 L CB -0.240 41.832 42.059 0.021 0.000 1.103 104 L HN 0.711 nan 8.230 nan 0.000 0.468 105 S N -1.931 113.785 115.700 0.027 0.000 2.615 105 S HA 0.785 5.255 4.470 -0.001 0.000 0.269 105 S C -0.137 174.469 174.600 0.011 0.000 1.161 105 S CA -0.214 57.993 58.200 0.011 0.000 0.817 105 S CB 2.102 65.308 63.200 0.009 0.000 1.131 105 S HN 0.298 nan 8.310 nan 0.000 0.467 106 G N 0.585 109.377 108.800 -0.014 0.000 2.681 106 G HA2 0.205 4.165 3.960 -0.001 0.000 0.220 106 G HA3 0.205 4.165 3.960 -0.001 0.000 0.220 106 G C 0.613 175.472 174.900 -0.069 0.000 1.353 106 G CA 0.847 45.919 45.100 -0.047 0.000 0.872 106 G HN 1.863 nan 8.290 nan 0.000 0.557 107 E N -1.907 118.189 120.200 -0.172 0.000 2.110 107 E HA -0.056 4.294 4.350 -0.001 0.000 0.193 107 E C 2.096 178.625 176.600 -0.118 0.000 0.988 107 E CA 2.276 58.545 56.400 -0.218 0.000 0.804 107 E CB -0.430 nan 29.700 nan 0.000 0.745 107 E HN 0.880 nan 8.360 nan 0.000 0.458 108 Y N 0.778 121.164 120.300 0.143 0.000 2.470 108 Y HA 0.373 4.922 4.550 -0.001 0.000 0.302 108 Y C 1.442 177.505 175.900 0.272 0.000 1.194 108 Y CA -0.485 57.767 58.100 0.254 0.000 1.271 108 Y CB -0.670 37.868 38.460 0.130 0.000 1.092 108 Y HN 0.111 nan 8.280 nan 0.000 0.513 109 S N 1.426 117.241 115.700 0.192 0.000 2.552 109 S HA 0.053 4.522 4.470 -0.001 0.000 0.289 109 S C 1.218 175.787 174.600 -0.051 0.000 1.304 109 S CA -0.272 57.966 58.200 0.064 0.000 1.063 109 S CB 0.050 63.243 63.200 -0.013 0.000 0.848 109 S HN 0.506 nan 8.310 nan 0.000 0.499 110 I N 3.263 123.770 120.570 -0.104 0.000 3.956 110 I HA 0.376 4.546 4.170 -0.001 0.000 0.333 110 I C -0.079 175.860 176.117 -0.297 0.000 1.302 110 I CA -0.606 60.527 61.300 -0.278 0.000 1.122 110 I CB 0.009 37.881 38.000 -0.213 0.000 1.013 110 I HN 0.367 nan 8.210 nan 0.000 0.405 111 I N 3.614 124.050 120.570 -0.224 0.000 2.710 111 I HA 0.087 4.256 4.170 -0.001 0.000 0.286 111 I C 1.571 177.583 176.117 -0.174 0.000 1.181 111 I CA 1.431 62.615 61.300 -0.194 0.000 1.430 111 I CB -0.167 37.758 38.000 -0.125 0.000 1.367 111 I HN 0.620 nan 8.210 nan 0.000 0.577 112 G N 6.064 114.774 108.800 -0.149 0.000 2.179 112 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.260 112 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.260 112 G C 0.576 175.403 174.900 -0.121 0.000 0.977 112 G CA -0.111 44.923 45.100 -0.111 0.000 0.641 112 G HN 0.599 nan 8.290 nan 0.000 0.533 113 R N -0.603 119.786 120.500 -0.184 0.000 2.944 113 R HA 0.710 5.049 4.340 -0.001 0.000 0.233 113 R C -0.568 175.661 176.300 -0.118 0.000 1.346 113 R CA -0.363 55.628 56.100 -0.183 0.000 1.082 113 R CB 0.793 30.878 30.300 -0.357 0.000 1.434 113 R HN 0.121 nan 8.270 nan 0.000 0.510 114 T N 1.370 115.889 114.554 -0.059 0.000 2.823 114 T HA 0.300 4.650 4.350 -0.001 0.000 0.279 114 T C -0.542 174.154 174.700 -0.007 0.000 0.998 114 T CA -0.592 61.493 62.100 -0.026 0.000 0.994 114 T CB 1.256 70.127 68.868 0.005 0.000 0.960 114 T HN 0.183 nan 8.240 nan 0.000 0.448 115 M N 4.207 123.793 119.600 -0.024 0.000 2.146 115 M HA 0.463 4.942 4.480 -0.001 0.000 0.357 115 M C -1.157 175.105 176.300 -0.063 0.000 1.261 115 M CA -0.604 54.666 55.300 -0.049 0.000 1.106 115 M CB 0.231 32.837 32.600 0.010 0.000 1.612 115 M HN 0.356 nan 8.290 nan 0.000 0.470 116 V N 5.341 125.208 119.914 -0.078 0.000 2.656 116 V HA 0.631 4.751 4.120 -0.001 0.000 0.307 116 V C -1.130 174.918 176.094 -0.077 0.000 1.051 116 V CA -0.965 61.247 62.300 -0.146 0.000 0.893 116 V CB 2.104 33.720 31.823 -0.344 0.000 0.999 116 V HN 0.605 nan 8.190 nan 0.000 0.426 117 V N 4.942 124.811 119.914 -0.075 0.000 2.417 117 V HA 0.575 4.694 4.120 -0.001 0.000 0.291 117 V C -0.309 175.743 176.094 -0.069 0.000 1.024 117 V CA -0.173 62.175 62.300 0.081 0.000 0.861 117 V CB 1.218 33.117 31.823 0.128 0.000 0.985 117 V HN 0.922 nan 8.190 nan 0.000 0.436 118 H N 3.469 122.602 119.070 0.105 0.000 2.570 118 H HA 0.325 4.881 4.556 -0.000 0.000 0.342 118 H C 0.609 176.066 175.328 0.216 0.000 1.245 118 H CA -0.103 56.026 56.048 0.135 0.000 1.318 118 H CB 1.922 31.781 29.762 0.162 0.000 1.694 118 H HN 0.789 nan 8.280 nan 0.000 0.592 119 E N 0.437 120.843 120.200 0.342 0.000 2.028 119 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 119 E C -0.173 176.597 176.600 0.283 0.000 0.988 119 E CA 1.033 57.602 56.400 0.283 0.000 0.799 119 E CB 0.337 30.147 29.700 0.184 0.000 0.755 119 E HN 0.292 nan 8.360 nan 0.000 0.447 120 K N 0.621 121.137 120.400 0.192 0.000 2.211 120 K HA 0.414 4.733 4.320 -0.001 0.000 0.237 120 K C -2.519 174.109 176.600 0.047 0.000 1.002 120 K CA -2.590 53.735 56.287 0.063 0.000 0.885 120 K CB 0.723 33.255 32.500 0.053 0.000 1.136 120 K HN -0.042 nan 8.250 nan 0.000 0.448 121 P HA 0.017 nan 4.420 nan 0.000 0.272 121 P C -0.554 176.781 177.300 0.059 0.000 1.223 121 P CA -0.127 62.973 63.100 0.000 0.000 0.784 121 P CB 0.368 32.049 31.700 -0.032 0.000 0.923 122 D N 1.396 121.864 120.400 0.113 0.000 2.312 122 D HA 0.000 4.640 4.640 -0.001 0.000 0.252 122 D C 0.557 176.941 176.300 0.141 0.000 1.150 122 D CA -0.160 53.950 54.000 0.184 0.000 0.870 122 D CB 0.378 41.381 40.800 0.339 0.000 1.153 122 D HN 0.303 nan 8.370 nan 0.000 0.457 123 D N 3.833 124.303 120.400 0.117 0.000 2.363 123 D HA -0.094 4.546 4.640 -0.001 0.000 0.226 123 D C 1.216 177.579 176.300 0.104 0.000 1.020 123 D CA 0.007 54.057 54.000 0.084 0.000 0.892 123 D CB -0.597 40.233 40.800 0.050 0.000 0.900 123 D HN 0.576 nan 8.370 nan 0.000 0.531 124 L N -1.651 119.676 121.223 0.173 0.000 4.179 124 L HA -0.234 4.105 4.340 -0.001 0.000 0.418 124 L C 1.322 178.229 176.870 0.062 0.000 1.168 124 L CA 0.261 55.163 54.840 0.104 0.000 0.972 124 L CB -2.254 39.819 42.059 0.023 0.000 2.005 124 L HN 0.398 nan 8.230 nan 0.000 0.935 125 G N -1.380 107.532 108.800 0.187 0.000 2.136 125 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.242 125 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.242 125 G C 0.327 175.251 174.900 0.040 0.000 0.989 125 G CA 0.395 45.570 45.100 0.125 0.000 0.682 125 G HN 0.278 nan 8.290 nan 0.000 0.522 126 R N -0.600 119.922 120.500 0.036 0.000 2.700 126 R HA 0.516 4.855 4.340 -0.001 0.000 0.377 126 R C 1.845 178.155 176.300 0.017 0.000 1.130 126 R CA 0.665 56.774 56.100 0.015 0.000 1.055 126 R CB 0.508 30.812 30.300 0.008 0.000 1.387 126 R HN 0.846 nan 8.270 nan 0.000 0.580 127 G N -0.486 108.326 108.800 0.021 0.000 2.986 127 G HA2 0.285 4.244 3.960 -0.001 0.000 0.213 127 G HA3 0.285 4.244 3.960 -0.001 0.000 0.213 127 G C 1.035 175.939 174.900 0.008 0.000 1.156 127 G CA 0.323 45.431 45.100 0.014 0.000 0.763 127 G HN 0.779 nan 8.290 nan 0.000 0.547 128 G N 0.562 109.365 108.800 0.006 0.000 2.350 128 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.298 128 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.298 128 G C -0.169 174.732 174.900 0.001 0.000 1.037 128 G CA 0.522 45.624 45.100 0.002 0.000 1.074 128 G HN 1.303 nan 8.290 nan 0.000 0.511 129 N N -2.191 116.510 118.700 0.001 0.000 2.636 129 N HA 0.378 5.117 4.740 -0.001 0.000 0.261 129 N C 0.327 175.836 175.510 -0.003 0.000 1.195 129 N CA -0.277 52.773 53.050 -0.001 0.000 0.902 129 N CB 0.837 39.323 38.487 -0.002 0.000 1.627 129 N HN 0.116 nan 8.380 nan 0.000 0.491 130 E N -0.004 120.193 120.200 -0.004 0.000 2.110 130 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 130 E C 0.837 177.429 176.600 -0.013 0.000 0.988 130 E CA 1.241 57.638 56.400 -0.006 0.000 0.804 130 E CB 0.117 29.814 29.700 -0.004 0.000 0.745 130 E HN 0.626 nan 8.360 nan 0.000 0.458 131 E N 0.567 120.756 120.200 -0.019 0.000 2.097 131 E HA -0.196 4.154 4.350 -0.001 0.000 0.196 131 E C 1.946 178.512 176.600 -0.057 0.000 1.000 131 E CA 1.359 57.737 56.400 -0.037 0.000 0.804 131 E CB -0.584 29.097 29.700 -0.031 0.000 0.740 131 E HN 0.185 nan 8.360 nan 0.000 0.454 132 S N -1.063 114.617 115.700 -0.033 0.000 2.400 132 S HA -0.176 4.293 4.470 -0.001 0.000 0.232 132 S C 1.915 176.519 174.600 0.008 0.000 1.025 132 S CA 2.141 60.329 58.200 -0.019 0.000 0.993 132 S CB -0.599 62.608 63.200 0.011 0.000 0.808 132 S HN 0.578 nan 8.310 nan 0.000 0.478 133 T N -2.285 112.274 114.554 0.010 0.000 3.100 133 T HA 0.274 4.624 4.350 -0.001 0.000 0.253 133 T C 1.413 176.143 174.700 0.051 0.000 1.118 133 T CA 0.264 62.386 62.100 0.036 0.000 1.058 133 T CB 0.010 68.886 68.868 0.012 0.000 0.953 133 T HN 0.380 nan 8.240 nan 0.000 0.515 134 K N 0.777 121.170 120.400 -0.013 0.000 2.273 134 K HA 0.131 4.450 4.320 -0.001 0.000 0.206 134 K C 2.101 178.594 176.600 -0.178 0.000 1.072 134 K CA 1.148 57.428 56.287 -0.011 0.000 0.953 134 K CB 0.474 32.945 32.500 -0.048 0.000 1.043 134 K HN 0.436 nan 8.250 nan 0.000 0.477 135 T N -3.515 110.818 114.554 -0.367 0.000 3.043 135 T HA 0.230 4.580 4.350 -0.001 0.000 0.272 135 T C 1.103 175.332 174.700 -0.784 0.000 0.990 135 T CA 0.349 62.090 62.100 -0.600 0.000 0.897 135 T CB 1.086 69.754 68.868 -0.333 0.000 1.111 135 T HN 0.297 nan 8.240 nan 0.000 0.529 136 G N 2.795 111.192 108.800 -0.672 0.000 2.160 136 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.251 136 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.251 136 G C 0.318 175.161 174.900 -0.095 0.000 1.008 136 G CA 0.012 44.947 45.100 -0.275 0.000 0.724 136 G HN 0.633 nan 8.290 nan 0.000 0.514 137 N N -2.077 116.557 118.700 -0.110 0.000 2.710 137 N HA -0.289 4.450 4.740 -0.001 0.000 0.249 137 N C 1.447 176.945 175.510 -0.022 0.000 1.059 137 N CA 1.390 54.412 53.050 -0.046 0.000 0.720 137 N CB -1.235 37.243 38.487 -0.015 0.000 0.983 137 N HN 1.506 nan 8.380 nan 0.000 0.544 138 A N -0.164 122.623 122.820 -0.055 0.000 2.206 138 A HA 0.390 4.710 4.320 -0.001 0.000 0.211 138 A C 1.572 179.196 177.584 0.066 0.000 1.158 138 A CA 1.541 53.552 52.037 -0.044 0.000 0.761 138 A CB -0.191 18.686 19.000 -0.206 0.000 0.801 138 A HN 1.109 nan 8.150 nan 0.000 0.473 139 G N -0.290 108.557 108.800 0.079 0.000 2.645 139 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.246 139 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.246 139 G C 0.396 175.477 174.900 0.302 0.000 1.322 139 G CA 0.420 45.610 45.100 0.151 0.000 0.898 139 G HN 1.859 nan 8.290 nan 0.000 0.573 140 S N -0.267 115.560 115.700 0.211 0.000 2.550 140 S HA 0.323 4.793 4.470 -0.001 0.000 0.285 140 S C 0.583 175.276 174.600 0.155 0.000 1.326 140 S CA 0.973 59.273 58.200 0.168 0.000 1.037 140 S CB 0.483 63.739 63.200 0.093 0.000 0.838 140 S HN 0.818 nan 8.310 nan 0.000 0.519 141 R N 2.201 122.699 120.500 -0.004 0.000 2.202 141 R HA 0.350 4.689 4.340 -0.001 0.000 0.334 141 R C 0.694 176.924 176.300 -0.117 0.000 1.036 141 R CA -0.412 55.559 56.100 -0.214 0.000 0.878 141 R CB 0.535 30.696 30.300 -0.232 0.000 1.067 141 R HN 0.668 nan 8.270 nan 0.000 0.457 142 L N 1.413 122.572 121.223 -0.107 0.000 2.127 142 L HA 0.184 4.523 4.340 -0.001 0.000 0.203 142 L C 0.853 177.681 176.870 -0.070 0.000 1.080 142 L CA 0.678 55.480 54.840 -0.063 0.000 0.768 142 L CB 0.015 42.037 42.059 -0.062 0.000 0.924 142 L HN 0.620 nan 8.230 nan 0.000 0.444 143 A N -1.024 121.743 122.820 -0.089 0.000 2.594 143 A HA 0.627 4.947 4.320 -0.001 0.000 0.295 143 A C -1.081 176.456 177.584 -0.078 0.000 1.071 143 A CA -0.558 51.440 52.037 -0.066 0.000 0.685 143 A CB 1.414 20.386 19.000 -0.046 0.000 1.285 143 A HN 0.285 nan 8.150 nan 0.000 0.405 144 c N -0.943 117.622 118.600 -0.058 0.000 3.321 144 c HA 1.054 5.624 4.570 -0.001 0.000 0.329 144 c C 0.082 174.154 174.090 -0.030 0.000 1.394 144 c CA -0.084 56.210 56.329 -0.059 0.000 1.291 144 c CB 1.222 43.672 42.510 -0.100 0.000 1.606 144 c HN 2.374 nan 8.230 nan 0.000 0.463 145 G N -0.185 108.602 108.800 -0.021 0.000 2.646 145 G HA2 0.630 4.589 3.960 -0.001 0.000 0.291 145 G HA3 0.630 4.589 3.960 -0.001 0.000 0.291 145 G C -1.646 173.244 174.900 -0.017 0.000 1.445 145 G CA -0.503 44.590 45.100 -0.012 0.000 0.814 145 G HN 1.236 nan 8.290 nan 0.000 0.495 146 V N 1.061 120.962 119.914 -0.022 0.000 2.649 146 V HA 0.324 4.443 4.120 -0.001 0.000 0.292 146 V C 0.471 176.533 176.094 -0.054 0.000 1.055 146 V CA -0.341 61.936 62.300 -0.038 0.000 1.023 146 V CB 1.354 33.158 31.823 -0.031 0.000 0.992 146 V HN 0.540 nan 8.190 nan 0.000 0.480 147 I N 3.999 124.505 120.570 -0.105 0.000 2.396 147 I HA 0.479 4.649 4.170 -0.001 0.000 0.289 147 I C 0.903 176.938 176.117 -0.138 0.000 1.056 147 I CA 0.573 61.774 61.300 -0.166 0.000 1.365 147 I CB 0.787 38.573 38.000 -0.357 0.000 1.407 147 I HN 0.749 nan 8.210 nan 0.000 0.509 148 G N 6.357 115.104 108.800 -0.088 0.000 2.473 148 G HA2 0.677 4.637 3.960 -0.001 0.000 0.321 148 G HA3 0.677 4.637 3.960 -0.001 0.000 0.321 148 G C -0.498 174.377 174.900 -0.042 0.000 1.200 148 G CA -0.835 44.230 45.100 -0.058 0.000 0.963 148 G HN 0.456 nan 8.290 nan 0.000 0.483 149 I N 1.009 121.562 120.570 -0.029 0.000 2.648 149 I HA 0.328 4.498 4.170 -0.001 0.000 0.284 149 I C 0.886 177.015 176.117 0.019 0.000 1.153 149 I CA 0.267 61.562 61.300 -0.007 0.000 1.426 149 I CB 1.064 39.059 38.000 -0.008 0.000 1.381 149 I HN 0.501 nan 8.210 nan 0.000 0.571 150 A N 6.822 129.669 122.820 0.045 0.000 2.384 150 A HA 0.523 4.843 4.320 -0.001 0.000 0.312 150 A C -0.207 177.413 177.584 0.061 0.000 1.113 150 A CA -0.810 51.268 52.037 0.068 0.000 0.779 150 A CB 1.277 20.348 19.000 0.118 0.000 1.307 150 A HN 0.729 nan 8.150 nan 0.000 0.436 151 K N 0.000 120.434 120.400 0.057 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 151 K CA 0.000 56.313 56.287 0.044 0.000 0.838 151 K CB 0.000 32.523 32.500 0.038 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543