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 2zky_1_E DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N 0.592 115.176 114.554 0.049 0.000 2.969 2 T HA 0.341 4.691 4.350 -0.000 0.000 0.250 2 T C 0.471 175.232 174.700 0.102 0.000 1.021 2 T CA 1.188 63.331 62.100 0.072 0.000 1.003 2 T CB -0.264 68.642 68.868 0.065 0.000 1.040 2 T HN 0.609 nan 8.240 nan 0.000 0.492 3 K N 0.704 121.159 120.400 0.090 0.000 2.464 3 K HA 0.784 5.104 4.320 -0.000 0.000 0.253 3 K C -1.498 175.154 176.600 0.086 0.000 0.933 3 K CA -0.807 55.551 56.287 0.117 0.000 0.801 3 K CB 2.396 34.964 32.500 0.112 0.000 1.271 3 K HN 0.156 nan 8.250 nan 0.000 0.430 4 A N 1.283 124.181 122.820 0.130 0.000 2.566 4 A HA 0.841 5.161 4.320 -0.000 0.000 0.292 4 A C -1.728 175.980 177.584 0.207 0.000 1.112 4 A CA -0.706 51.382 52.037 0.084 0.000 0.707 4 A CB 2.024 20.971 19.000 -0.089 0.000 1.302 4 A HN 0.402 nan 8.150 nan 0.000 0.409 5 V N -0.691 119.311 119.914 0.147 0.000 3.147 5 V HA 0.724 4.844 4.120 -0.000 0.000 0.306 5 V C -1.454 174.722 176.094 0.137 0.000 1.209 5 V CA -0.260 62.127 62.300 0.146 0.000 1.023 5 V CB 1.906 33.740 31.823 0.019 0.000 1.059 5 V HN 1.762 nan 8.190 nan 0.000 0.435 6 C N 4.567 123.947 119.300 0.132 0.000 2.701 6 C HA 0.775 5.235 4.460 -0.000 0.000 0.336 6 C C -1.014 173.997 174.990 0.033 0.000 1.123 6 C CA -0.312 58.765 59.018 0.099 0.000 1.326 6 C CB 0.987 28.848 27.740 0.201 0.000 1.833 6 C HN 0.812 nan 8.230 nan 0.000 0.473 7 V N 7.322 127.242 119.914 0.011 0.000 2.328 7 V HA 0.380 4.500 4.120 -0.000 0.000 0.278 7 V C 0.014 176.105 176.094 -0.006 0.000 1.021 7 V CA -0.213 62.083 62.300 -0.006 0.000 0.838 7 V CB 1.196 33.012 31.823 -0.012 0.000 0.999 7 V HN 0.742 nan 8.190 nan 0.000 0.447 8 L N 6.226 127.446 121.223 -0.005 0.000 2.290 8 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 8 L C 0.172 177.029 176.870 -0.022 0.000 1.078 8 L CA 0.009 54.843 54.840 -0.010 0.000 0.815 8 L CB 0.720 42.782 42.059 0.005 0.000 1.162 8 L HN 0.572 nan 8.230 nan 0.000 0.435 9 K N 1.698 122.081 120.400 -0.029 0.000 2.536 9 K HA 0.822 5.142 4.320 -0.000 0.000 0.269 9 K C -0.496 176.082 176.600 -0.036 0.000 0.965 9 K CA -0.809 55.459 56.287 -0.030 0.000 0.860 9 K CB 2.654 35.139 32.500 -0.025 0.000 1.423 9 K HN 0.691 nan 8.250 nan 0.000 0.438 10 G N -0.152 108.628 108.800 -0.034 0.000 2.706 10 G HA2 0.158 4.118 3.960 -0.000 0.000 0.307 10 G HA3 0.158 4.118 3.960 -0.000 0.000 0.307 10 G C -0.724 174.160 174.900 -0.025 0.000 1.307 10 G CA -0.468 44.611 45.100 -0.035 0.000 0.790 10 G HN 0.492 nan 8.290 nan 0.000 0.503 11 D N -0.293 120.094 120.400 -0.022 0.000 2.347 11 D HA 0.128 4.768 4.640 -0.000 0.000 0.215 11 D C 1.531 177.823 176.300 -0.013 0.000 0.976 11 D CA 1.115 55.106 54.000 -0.015 0.000 0.884 11 D CB 0.327 41.121 40.800 -0.011 0.000 0.915 11 D HN 0.446 nan 8.370 nan 0.000 0.526 12 G N 0.844 109.634 108.800 -0.016 0.000 2.736 12 G HA2 0.301 4.261 3.960 -0.000 0.000 0.229 12 G HA3 0.301 4.261 3.960 -0.000 0.000 0.229 12 G C -1.629 173.260 174.900 -0.018 0.000 1.380 12 G CA -0.539 44.553 45.100 -0.014 0.000 1.040 12 G HN -0.081 nan 8.290 nan 0.000 0.568 13 P HA 0.116 nan 4.420 nan 0.000 0.249 13 P C 0.197 177.480 177.300 -0.030 0.000 1.229 13 P CA -0.029 63.059 63.100 -0.020 0.000 0.788 13 P CB 0.275 31.966 31.700 -0.016 0.000 1.072 14 V N 3.078 122.968 119.914 -0.039 0.000 2.485 14 V HA 0.028 4.148 4.120 -0.000 0.000 0.287 14 V C 0.594 176.662 176.094 -0.045 0.000 1.022 14 V CA 0.639 62.907 62.300 -0.054 0.000 1.067 14 V CB -0.408 31.371 31.823 -0.073 0.000 0.967 14 V HN 0.346 nan 8.190 nan 0.000 0.479 15 Q N 3.984 123.759 119.800 -0.043 0.000 2.391 15 Q HA 0.840 5.180 4.340 -0.000 0.000 0.279 15 Q C -0.525 175.454 176.000 -0.035 0.000 1.028 15 Q CA -0.891 54.891 55.803 -0.034 0.000 0.836 15 Q CB 2.759 31.481 28.738 -0.028 0.000 1.414 15 Q HN 0.783 nan 8.270 nan 0.000 0.397 16 G N 0.803 109.585 108.800 -0.030 0.000 2.466 16 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 16 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 16 G C -1.843 173.037 174.900 -0.034 0.000 1.460 16 G CA -0.852 44.228 45.100 -0.034 0.000 0.791 16 G HN 0.544 nan 8.290 nan 0.000 0.505 17 I N 0.965 121.502 120.570 -0.055 0.000 2.436 17 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 17 I C -0.704 175.329 176.117 -0.140 0.000 1.010 17 I CA -0.855 60.399 61.300 -0.077 0.000 1.098 17 I CB 1.939 39.890 38.000 -0.082 0.000 1.266 17 I HN 0.167 nan 8.210 nan 0.000 0.434 18 I N 5.787 126.268 120.570 -0.149 0.000 2.406 18 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 18 I C -0.360 175.472 176.117 -0.474 0.000 0.999 18 I CA -0.606 60.514 61.300 -0.299 0.000 1.124 18 I CB 1.546 39.449 38.000 -0.163 0.000 1.289 18 I HN 0.541 nan 8.210 nan 0.000 0.441 19 N N 5.892 124.078 118.700 -0.856 0.000 2.492 19 N HA 0.582 5.322 4.740 -0.000 0.000 0.289 19 N C -1.176 173.742 175.510 -0.985 0.000 1.133 19 N CA -0.203 52.264 53.050 -0.972 0.000 0.961 19 N CB 2.049 39.497 38.487 -1.732 0.000 1.186 19 N HN 0.255 nan 8.380 nan 0.000 0.493 20 F N 0.034 119.810 119.950 -0.290 0.000 2.556 20 F HA 0.352 4.879 4.527 -0.000 0.000 0.314 20 F C 0.333 176.206 175.800 0.123 0.000 1.106 20 F CA -0.723 57.269 58.000 -0.013 0.000 0.911 20 F CB 2.235 41.232 39.000 -0.004 0.000 1.190 20 F HN 0.319 nan 8.300 nan 0.000 0.448 21 E N 2.624 123.082 120.200 0.429 0.000 2.304 21 E HA 0.283 4.633 4.350 -0.000 0.000 0.277 21 E C -1.832 174.917 176.600 0.249 0.000 0.898 21 E CA -0.658 55.952 56.400 0.351 0.000 0.764 21 E CB 2.074 32.055 29.700 0.469 0.000 1.216 21 E HN 0.737 nan 8.360 nan 0.000 0.419 22 Q N 4.369 124.275 119.800 0.177 0.000 2.533 22 Q HA 0.227 4.567 4.340 -0.000 0.000 0.251 22 Q C -0.302 175.755 176.000 0.094 0.000 0.966 22 Q CA -0.380 55.501 55.803 0.130 0.000 0.714 22 Q CB 1.051 29.861 28.738 0.119 0.000 1.284 22 Q HN 0.469 nan 8.270 nan 0.000 0.478 23 K N 0.783 121.230 120.400 0.079 0.000 2.152 23 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 23 K C -0.049 176.579 176.600 0.046 0.000 1.048 23 K CA 1.243 57.564 56.287 0.057 0.000 0.933 23 K CB 0.366 32.891 32.500 0.042 0.000 0.721 23 K HN 0.458 nan 8.250 nan 0.000 0.447 24 E N -1.585 118.644 120.200 0.047 0.000 2.293 24 E HA 0.100 4.450 4.350 -0.000 0.000 0.270 24 E C 0.158 176.782 176.600 0.040 0.000 0.879 24 E CA -0.120 56.303 56.400 0.037 0.000 0.756 24 E CB 1.880 31.598 29.700 0.030 0.000 1.208 24 E HN 0.026 nan 8.360 nan 0.000 0.428 25 S N 1.318 117.037 115.700 0.032 0.000 2.447 25 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 25 S C 0.881 175.497 174.600 0.027 0.000 1.006 25 S CA 1.136 59.354 58.200 0.030 0.000 0.957 25 S CB -0.229 62.983 63.200 0.020 0.000 0.773 25 S HN 0.508 nan 8.310 nan 0.000 0.507 26 N N 1.183 119.897 118.700 0.024 0.000 2.275 26 N HA 0.314 5.054 4.740 -0.000 0.000 0.236 26 N C 0.290 175.818 175.510 0.030 0.000 1.154 26 N CA 0.067 53.129 53.050 0.020 0.000 0.866 26 N CB 0.017 38.511 38.487 0.011 0.000 1.093 26 N HN 0.394 nan 8.380 nan 0.000 0.515 27 G N 0.297 109.120 108.800 0.040 0.000 2.705 27 G HA2 0.653 4.613 3.960 -0.000 0.000 0.299 27 G HA3 0.653 4.613 3.960 -0.000 0.000 0.299 27 G C -2.887 172.050 174.900 0.063 0.000 1.315 27 G CA -1.519 43.609 45.100 0.046 0.000 1.045 27 G HN 0.052 nan 8.290 nan 0.000 0.517 28 P HA 0.406 nan 4.420 nan 0.000 0.274 28 P C -0.764 176.601 177.300 0.108 0.000 1.256 28 P CA -0.506 62.644 63.100 0.084 0.000 0.795 28 P CB 1.130 32.872 31.700 0.070 0.000 1.038 29 V N 1.053 121.050 119.914 0.138 0.000 2.487 29 V HA 0.292 4.412 4.120 -0.000 0.000 0.298 29 V C 0.119 176.336 176.094 0.205 0.000 1.028 29 V CA -0.645 61.769 62.300 0.189 0.000 0.860 29 V CB 1.335 33.297 31.823 0.232 0.000 0.991 29 V HN 0.399 nan 8.190 nan 0.000 0.427 30 K N 3.380 123.918 120.400 0.231 0.000 2.201 30 K HA 0.670 4.990 4.320 -0.000 0.000 0.278 30 K C -1.037 175.767 176.600 0.340 0.000 1.027 30 K CA -0.483 55.953 56.287 0.248 0.000 0.909 30 K CB 1.906 34.518 32.500 0.187 0.000 1.062 30 K HN 0.450 nan 8.250 nan 0.000 0.465 31 V N 4.192 124.254 119.914 0.246 0.000 2.407 31 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 31 V C -0.991 175.199 176.094 0.159 0.000 1.018 31 V CA -0.776 61.533 62.300 0.016 0.000 0.842 31 V CB 0.272 32.090 31.823 -0.008 0.000 0.996 31 V HN 0.921 nan 8.190 nan 0.000 0.426 32 W N 3.877 125.062 121.300 -0.193 0.000 3.075 32 W HA 0.945 5.605 4.660 -0.000 0.000 0.334 32 W C -0.085 176.359 176.519 -0.125 0.000 1.243 32 W CA -0.095 57.173 57.345 -0.128 0.000 1.170 32 W CB 1.332 30.743 29.460 -0.082 0.000 1.452 32 W HN 1.011 nan 8.180 nan 0.000 0.572 33 G N 0.833 109.603 108.800 -0.050 0.000 2.332 33 G HA2 0.514 4.474 3.960 -0.000 0.000 0.265 33 G HA3 0.514 4.474 3.960 -0.000 0.000 0.265 33 G C -1.055 173.812 174.900 -0.056 0.000 1.329 33 G CA -0.185 44.831 45.100 -0.140 0.000 0.949 33 G HN 1.804 nan 8.290 nan 0.000 0.476 34 S N -1.230 114.425 115.700 -0.074 0.000 2.556 34 S HA 0.802 5.272 4.470 -0.000 0.000 0.271 34 S C -1.151 173.408 174.600 -0.068 0.000 1.135 34 S CA -0.769 57.393 58.200 -0.063 0.000 0.858 34 S CB 1.906 65.087 63.200 -0.031 0.000 1.114 34 S HN 1.109 nan 8.310 nan 0.000 0.468 35 I N 2.335 122.859 120.570 -0.076 0.000 2.447 35 I HA 0.443 4.613 4.170 -0.000 0.000 0.287 35 I C -0.129 175.948 176.117 -0.067 0.000 1.023 35 I CA -0.749 60.508 61.300 -0.072 0.000 1.083 35 I CB 2.081 40.027 38.000 -0.090 0.000 1.245 35 I HN 0.818 nan 8.210 nan 0.000 0.434 36 K N 3.421 123.788 120.400 -0.054 0.000 2.168 36 K HA 0.791 5.111 4.320 -0.000 0.000 0.239 36 K C 0.706 177.274 176.600 -0.052 0.000 0.999 36 K CA -0.369 55.891 56.287 -0.046 0.000 0.900 36 K CB 1.494 33.975 32.500 -0.031 0.000 1.111 36 K HN 0.735 nan 8.250 nan 0.000 0.452 37 G N 0.229 109.004 108.800 -0.041 0.000 2.143 37 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 37 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 37 G C -0.368 174.498 174.900 -0.057 0.000 0.991 37 G CA 0.116 45.192 45.100 -0.039 0.000 0.689 37 G HN 0.395 nan 8.290 nan 0.000 0.522 38 L N 1.817 122.996 121.223 -0.073 0.000 2.282 38 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 38 L C 1.414 178.300 176.870 0.026 0.000 1.033 38 L CA -0.396 54.373 54.840 -0.118 0.000 0.807 38 L CB 1.515 43.419 42.059 -0.259 0.000 1.209 38 L HN 0.372 nan 8.230 nan 0.000 0.423 39 T N -0.441 114.181 114.554 0.113 0.000 2.946 39 T HA 0.002 4.352 4.350 -0.000 0.000 0.311 39 T C 0.240 175.056 174.700 0.193 0.000 1.063 39 T CA -0.547 61.638 62.100 0.142 0.000 1.139 39 T CB 0.728 69.682 68.868 0.142 0.000 0.994 39 T HN 0.661 nan 8.240 nan 0.000 0.547 40 E N 1.356 121.614 120.200 0.097 0.000 2.568 40 E HA 0.367 4.717 4.350 -0.000 0.000 0.262 40 E C 0.749 177.378 176.600 0.048 0.000 0.961 40 E CA 0.903 57.344 56.400 0.068 0.000 0.945 40 E CB -0.543 29.177 29.700 0.033 0.000 0.924 40 E HN 1.141 nan 8.360 nan 0.000 0.467 41 G N 2.417 111.234 108.800 0.028 0.000 2.315 41 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.296 41 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.296 41 G C -1.206 173.644 174.900 -0.084 0.000 1.289 41 G CA -0.689 44.380 45.100 -0.052 0.000 0.996 41 G HN 0.527 nan 8.290 nan 0.000 0.487 42 L N 1.170 122.291 121.223 -0.170 0.000 2.334 42 L HA 0.608 4.948 4.340 -0.000 0.000 0.277 42 L C -0.068 176.612 176.870 -0.317 0.000 1.075 42 L CA -0.788 53.972 54.840 -0.133 0.000 0.804 42 L CB 1.308 43.326 42.059 -0.068 0.000 1.174 42 L HN 0.557 nan 8.230 nan 0.000 0.438 43 H N 1.428 120.515 119.070 0.028 0.000 2.759 43 H HA 0.224 4.780 4.556 -0.000 0.000 0.354 43 H C -0.088 175.287 175.328 0.079 0.000 1.074 43 H CA -0.658 55.427 56.048 0.062 0.000 1.226 43 H CB 2.114 31.905 29.762 0.049 0.000 1.648 43 H HN 0.754 nan 8.280 nan 0.000 0.529 44 G N 1.505 110.440 108.800 0.224 0.000 2.432 44 G HA2 0.175 4.135 3.960 -0.000 0.000 0.239 44 G HA3 0.175 4.135 3.960 -0.000 0.000 0.239 44 G C -0.936 173.991 174.900 0.046 0.000 1.291 44 G CA 0.092 45.236 45.100 0.073 0.000 0.863 44 G HN 0.377 nan 8.290 nan 0.000 0.560 45 F N 2.774 122.465 119.950 -0.431 0.000 2.646 45 F HA 0.457 4.984 4.527 0.000 0.000 0.364 45 F C -0.316 175.308 175.800 -0.293 0.000 1.137 45 F CA -1.036 56.816 58.000 -0.248 0.000 1.085 45 F CB 0.868 39.829 39.000 -0.064 0.000 1.331 45 F HN 0.615 nan 8.300 nan 0.000 0.472 46 H N 2.356 121.436 119.070 0.016 0.000 2.865 46 H HA 0.702 5.258 4.556 -0.000 0.000 0.372 46 H C -1.185 174.106 175.328 -0.062 0.000 1.173 46 H CA -1.469 54.512 56.048 -0.112 0.000 1.147 46 H CB 2.065 31.617 29.762 -0.351 0.000 1.805 46 H HN 0.147 nan 8.280 nan 0.000 0.553 47 V N 2.829 122.784 119.914 0.068 0.000 2.333 47 V HA 0.115 4.235 4.120 -0.000 0.000 0.274 47 V C 0.059 176.235 176.094 0.137 0.000 1.028 47 V CA -0.426 61.919 62.300 0.074 0.000 0.851 47 V CB 0.072 31.920 31.823 0.042 0.000 1.000 47 V HN 0.738 nan 8.190 nan 0.000 0.456 48 H N 2.681 121.761 119.070 0.017 0.000 2.488 48 H HA 0.209 4.765 4.556 -0.000 0.000 0.347 48 H C 0.927 176.197 175.328 -0.096 0.000 1.174 48 H CA -0.358 55.713 56.048 0.039 0.000 1.307 48 H CB 2.081 31.893 29.762 0.083 0.000 1.517 48 H HN 0.717 nan 8.280 nan 0.000 0.554 49 E N 1.681 121.820 120.200 -0.101 0.000 2.049 49 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 49 E C -0.415 175.827 176.600 -0.598 0.000 1.007 49 E CA 1.259 57.386 56.400 -0.455 0.000 0.809 49 E CB 0.194 29.400 29.700 -0.824 0.000 0.749 49 E HN 0.248 nan 8.360 nan 0.000 0.450 50 F N -0.836 119.119 119.950 0.009 0.000 2.422 50 F HA 0.419 4.946 4.527 -0.000 0.000 0.333 50 F C 0.997 176.771 175.800 -0.043 0.000 1.095 50 F CA -0.703 57.280 58.000 -0.028 0.000 1.038 50 F CB 1.704 40.701 39.000 -0.005 0.000 1.156 50 F HN -0.120 nan 8.300 nan 0.000 0.483 51 G N 1.100 109.977 108.800 0.128 0.000 3.741 51 G HA2 0.120 4.080 3.960 -0.000 0.000 0.263 51 G HA3 0.120 4.080 3.960 -0.000 0.000 0.263 51 G C -0.850 174.079 174.900 0.049 0.000 1.175 51 G CA -0.142 44.981 45.100 0.038 0.000 1.642 51 G HN 0.498 nan 8.290 nan 0.000 0.644 52 D N 0.244 120.695 120.400 0.085 0.000 2.414 52 D HA 0.106 4.746 4.640 -0.000 0.000 0.232 52 D C 0.095 176.409 176.300 0.022 0.000 1.070 52 D CA -0.621 53.402 54.000 0.038 0.000 0.839 52 D CB 0.724 41.536 40.800 0.020 0.000 1.079 52 D HN 0.183 nan 8.370 nan 0.000 0.521 53 N N 2.781 121.481 118.700 -0.000 0.000 2.275 53 N HA -0.048 4.692 4.740 -0.000 0.000 0.236 53 N C 0.906 176.409 175.510 -0.013 0.000 1.154 53 N CA 0.064 53.109 53.050 -0.009 0.000 0.866 53 N CB 0.525 39.002 38.487 -0.016 0.000 1.093 53 N HN 0.440 nan 8.380 nan 0.000 0.515 54 T N -2.266 112.279 114.554 -0.014 0.000 2.803 54 T HA -0.046 4.304 4.350 -0.000 0.000 0.269 54 T C 1.177 175.869 174.700 -0.015 0.000 1.052 54 T CA 1.065 63.155 62.100 -0.018 0.000 1.136 54 T CB -0.069 68.784 68.868 -0.025 0.000 0.864 54 T HN 0.196 nan 8.240 nan 0.000 0.467 55 A N 0.777 123.591 122.820 -0.011 0.000 3.113 55 A HA 0.733 5.053 4.320 -0.000 0.000 0.307 55 A C 1.069 178.648 177.584 -0.008 0.000 1.025 55 A CA -0.073 51.959 52.037 -0.008 0.000 1.012 55 A CB -0.692 18.305 19.000 -0.005 0.000 1.085 55 A HN 1.197 nan 8.150 nan 0.000 0.519 56 G N -0.820 107.972 108.800 -0.013 0.000 2.645 56 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 56 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 56 G C 0.937 175.821 174.900 -0.026 0.000 1.322 56 G CA -0.201 44.887 45.100 -0.020 0.000 0.898 56 G HN 0.910 nan 8.290 nan 0.000 0.573 57 c N 0.261 118.834 118.600 -0.044 0.000 2.422 57 c HA 0.042 4.612 4.570 -0.000 0.000 0.286 57 c C 3.078 177.135 174.090 -0.054 0.000 1.412 57 c CA 1.770 58.054 56.329 -0.076 0.000 1.786 57 c CB -1.795 40.641 42.510 -0.122 0.000 1.835 57 c HN 0.850 nan 8.230 nan 0.000 0.533 58 T N 1.466 116.011 114.554 -0.015 0.000 2.746 58 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 58 T C 1.897 176.626 174.700 0.047 0.000 1.039 58 T CA 1.921 64.033 62.100 0.019 0.000 1.142 58 T CB -0.368 68.513 68.868 0.022 0.000 0.866 58 T HN 0.777 nan 8.240 nan 0.000 0.444 59 S N 1.721 117.443 115.700 0.037 0.000 2.555 59 S HA 0.212 4.682 4.470 -0.000 0.000 0.230 59 S C 2.196 176.876 174.600 0.133 0.000 0.978 59 S CA 0.473 58.708 58.200 0.058 0.000 0.934 59 S CB -0.432 62.779 63.200 0.018 0.000 0.766 59 S HN 0.512 nan 8.310 nan 0.000 0.533 60 A N 1.558 124.448 122.820 0.116 0.000 2.172 60 A HA 0.467 4.787 4.320 -0.000 0.000 0.216 60 A C 1.606 179.365 177.584 0.291 0.000 1.154 60 A CA 0.748 52.885 52.037 0.165 0.000 0.701 60 A CB -1.320 17.687 19.000 0.010 0.000 0.789 60 A HN 1.370 nan 8.150 nan 0.000 0.465 61 G N -0.850 108.135 108.800 0.307 0.000 2.642 61 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.231 61 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.231 61 G C -2.433 172.650 174.900 0.306 0.000 1.338 61 G CA -0.173 45.119 45.100 0.320 0.000 0.883 61 G HN 0.525 nan 8.290 nan 0.000 0.570 62 P HA 0.277 nan 4.420 nan 0.000 0.293 62 P C -0.196 177.036 177.300 -0.114 0.000 1.304 62 P CA -0.479 62.612 63.100 -0.014 0.000 0.767 62 P CB 0.373 32.001 31.700 -0.120 0.000 1.247 63 H N -0.701 118.094 119.070 -0.458 0.000 2.928 63 H HA 0.017 4.573 4.556 -0.000 0.000 0.338 63 H C 0.183 175.339 175.328 -0.286 0.000 1.047 63 H CA -0.476 55.291 56.048 -0.469 0.000 1.435 63 H CB -0.155 29.371 29.762 -0.393 0.000 1.428 63 H HN 0.360 nan 8.280 nan 0.000 0.590 64 F N 3.881 123.717 119.950 -0.190 0.000 2.539 64 F HA -0.138 4.388 4.527 -0.000 0.000 0.393 64 F C 0.394 176.075 175.800 -0.199 0.000 1.032 64 F CA -0.099 57.782 58.000 -0.199 0.000 1.120 64 F CB 0.107 39.019 39.000 -0.146 0.000 1.014 64 F HN 0.540 nan 8.300 nan 0.000 0.546 65 N N 8.492 126.969 118.700 -0.372 0.000 2.733 65 N HA 0.253 4.993 4.740 -0.000 0.000 0.271 65 N C -1.869 173.415 175.510 -0.376 0.000 1.720 65 N CA -1.810 50.980 53.050 -0.434 0.000 0.803 65 N CB 0.485 38.713 38.487 -0.431 0.000 1.208 65 N HN 0.271 nan 8.380 nan 0.000 0.498 66 P HA -0.076 nan 4.420 nan 0.000 0.222 66 P C 0.791 178.000 177.300 -0.151 0.000 1.147 66 P CA 0.780 63.709 63.100 -0.285 0.000 0.790 66 P CB 0.600 32.112 31.700 -0.313 0.000 0.780 67 L N -0.926 120.196 121.223 -0.169 0.000 2.628 67 L HA 0.159 4.499 4.340 -0.000 0.000 0.229 67 L C 0.545 177.385 176.870 -0.050 0.000 1.137 67 L CA -0.014 54.780 54.840 -0.076 0.000 0.909 67 L CB -0.494 41.526 42.059 -0.065 0.000 1.137 67 L HN -0.171 nan 8.230 nan 0.000 0.470 68 S N 0.469 116.132 115.700 -0.061 0.000 3.614 68 S HA -0.184 4.286 4.470 -0.000 0.000 0.360 68 S C 0.554 175.159 174.600 0.009 0.000 1.023 68 S CA 0.714 58.897 58.200 -0.028 0.000 1.114 68 S CB -1.180 62.009 63.200 -0.019 0.000 0.907 68 S HN 0.476 nan 8.310 nan 0.000 0.470 69 R N 0.458 120.984 120.500 0.043 0.000 2.705 69 R HA 0.512 4.852 4.340 -0.000 0.000 0.246 69 R C 0.329 176.690 176.300 0.101 0.000 1.142 69 R CA -0.884 55.243 56.100 0.045 0.000 1.114 69 R CB 0.746 31.044 30.300 -0.003 0.000 1.256 69 R HN 0.154 nan 8.270 nan 0.000 0.536 70 K N 0.627 121.017 120.400 -0.017 0.000 2.098 70 K HA 0.112 4.432 4.320 -0.000 0.000 0.257 70 K C -0.197 176.150 176.600 -0.421 0.000 0.999 70 K CA -0.516 55.725 56.287 -0.077 0.000 0.924 70 K CB 0.742 33.210 32.500 -0.054 0.000 1.028 70 K HN 0.444 nan 8.250 nan 0.000 0.466 71 H N -0.476 118.194 119.070 -0.667 0.000 2.871 71 H HA 0.233 4.789 4.556 -0.000 0.000 0.355 71 H C 0.097 175.205 175.328 -0.367 0.000 1.092 71 H CA 1.390 56.949 56.048 -0.816 0.000 1.420 71 H CB 0.574 30.100 29.762 -0.393 0.000 1.400 71 H HN 0.687 nan 8.280 nan 0.000 0.604 72 G N 1.259 109.443 108.800 -1.027 0.000 2.619 72 G HA2 0.478 4.438 3.960 -0.000 0.000 0.305 72 G HA3 0.478 4.438 3.960 -0.000 0.000 0.305 72 G C -0.602 173.969 174.900 -0.548 0.000 1.330 72 G CA -0.486 44.260 45.100 -0.590 0.000 0.789 72 G HN 0.882 nan 8.290 nan 0.000 0.487 73 G N -0.645 108.009 108.800 -0.244 0.000 2.451 73 G HA2 0.593 4.553 3.960 -0.000 0.000 0.303 73 G HA3 0.593 4.553 3.960 -0.000 0.000 0.303 73 G C -0.874 173.973 174.900 -0.089 0.000 1.166 73 G CA -0.966 44.063 45.100 -0.119 0.000 0.884 73 G HN 0.358 nan 8.290 nan 0.000 0.514 74 P HA -0.107 nan 4.420 nan 0.000 0.219 74 P C 1.049 178.343 177.300 -0.009 0.000 1.146 74 P CA 1.159 64.257 63.100 -0.004 0.000 0.808 74 P CB 0.337 32.064 31.700 0.044 0.000 0.779 75 K N -0.771 119.622 120.400 -0.011 0.000 2.418 75 K HA 0.042 4.362 4.320 -0.000 0.000 0.195 75 K C 0.900 177.485 176.600 -0.024 0.000 1.035 75 K CA 0.108 56.389 56.287 -0.010 0.000 1.003 75 K CB -0.107 32.391 32.500 -0.004 0.000 0.793 75 K HN 0.228 nan 8.250 nan 0.000 0.494 76 D N 0.948 121.320 120.400 -0.046 0.000 2.368 76 D HA -0.067 4.573 4.640 -0.000 0.000 0.240 76 D C 1.097 177.365 176.300 -0.054 0.000 1.169 76 D CA 0.410 54.374 54.000 -0.059 0.000 0.906 76 D CB 1.355 42.097 40.800 -0.097 0.000 1.187 76 D HN 0.143 nan 8.370 nan 0.000 0.435 77 E N 1.144 121.315 120.200 -0.048 0.000 2.102 77 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 77 E C 0.314 176.880 176.600 -0.056 0.000 0.971 77 E CA 0.813 57.190 56.400 -0.039 0.000 0.821 77 E CB 0.028 29.712 29.700 -0.028 0.000 0.777 77 E HN 0.229 nan 8.360 nan 0.000 0.460 78 E N 1.024 121.182 120.200 -0.071 0.000 1.941 78 E HA 0.250 4.600 4.350 -0.000 0.000 0.275 78 E C -0.982 175.528 176.600 -0.151 0.000 1.113 78 E CA -0.305 56.040 56.400 -0.091 0.000 0.878 78 E CB 0.058 29.710 29.700 -0.081 0.000 1.070 78 E HN 0.316 nan 8.360 nan 0.000 0.399 79 R N 1.503 121.909 120.500 -0.157 0.000 2.692 79 R HA 0.440 4.780 4.340 -0.000 0.000 0.269 79 R C -1.069 175.144 176.300 -0.146 0.000 1.030 79 R CA -0.800 55.159 56.100 -0.235 0.000 0.882 79 R CB 0.444 30.627 30.300 -0.195 0.000 1.250 79 R HN 0.344 nan 8.270 nan 0.000 0.465 80 H N 0.139 119.133 119.070 -0.126 0.000 2.629 80 H HA 0.121 4.677 4.556 -0.000 0.000 0.357 80 H C 0.816 176.030 175.328 -0.190 0.000 1.121 80 H CA -0.559 55.407 56.048 -0.136 0.000 1.406 80 H CB 1.585 31.331 29.762 -0.027 0.000 1.456 80 H HN 0.289 nan 8.280 nan 0.000 0.579 81 V N 2.757 122.549 119.914 -0.204 0.000 2.469 81 V HA -0.193 3.926 4.120 -0.000 0.000 0.251 81 V C 2.113 178.156 176.094 -0.085 0.000 1.064 81 V CA 2.304 64.418 62.300 -0.309 0.000 1.066 81 V CB -0.504 30.881 31.823 -0.731 0.000 0.667 81 V HN 1.049 nan 8.190 nan 0.000 0.461 82 G N -0.903 107.898 108.800 0.001 0.000 3.314 82 G HA2 0.008 3.968 3.960 -0.000 0.000 0.238 82 G HA3 0.008 3.968 3.960 -0.000 0.000 0.238 82 G C -0.022 174.911 174.900 0.055 0.000 1.184 82 G CA -0.217 44.935 45.100 0.087 0.000 0.806 82 G HN 0.399 nan 8.290 nan 0.000 0.536 83 D N 0.993 121.428 120.400 0.058 0.000 2.422 83 D HA 0.195 4.835 4.640 -0.000 0.000 0.227 83 D C 1.148 177.518 176.300 0.117 0.000 1.190 83 D CA -0.077 53.973 54.000 0.083 0.000 0.905 83 D CB 1.360 42.123 40.800 -0.061 0.000 1.034 83 D HN 0.116 nan 8.370 nan 0.000 0.507 84 L N 1.421 122.763 121.223 0.198 0.000 2.628 84 L HA 0.214 4.554 4.340 -0.000 0.000 0.229 84 L C 1.556 178.572 176.870 0.243 0.000 1.137 84 L CA -0.164 54.802 54.840 0.211 0.000 0.909 84 L CB -0.281 41.920 42.059 0.237 0.000 1.137 84 L HN 0.540 nan 8.230 nan 0.000 0.470 85 G N 0.916 109.859 108.800 0.238 0.000 2.509 85 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.259 85 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.259 85 G C -0.223 174.794 174.900 0.195 0.000 1.169 85 G CA -0.360 44.859 45.100 0.197 0.000 0.953 85 G HN 0.290 nan 8.290 nan 0.000 0.563 86 N N -0.241 118.537 118.700 0.131 0.000 2.328 86 N HA 0.681 5.421 4.740 -0.000 0.000 0.299 86 N C -0.086 175.432 175.510 0.014 0.000 1.179 86 N CA 0.273 53.378 53.050 0.091 0.000 0.793 86 N CB 2.245 40.771 38.487 0.065 0.000 1.366 86 N HN 1.321 nan 8.380 nan 0.000 0.493 87 V N -2.020 117.872 119.914 -0.037 0.000 2.960 87 V HA 0.741 4.861 4.120 -0.000 0.000 0.315 87 V C -0.167 175.907 176.094 -0.032 0.000 1.087 87 V CA -0.549 61.666 62.300 -0.142 0.000 0.982 87 V CB 1.698 33.288 31.823 -0.389 0.000 1.039 87 V HN 0.564 nan 8.190 nan 0.000 0.437 88 T N 2.630 117.160 114.554 -0.040 0.000 2.791 88 T HA 0.750 5.100 4.350 -0.000 0.000 0.288 88 T C 0.002 174.711 174.700 0.015 0.000 0.999 88 T CA 0.108 62.210 62.100 0.004 0.000 0.952 88 T CB 1.145 70.007 68.868 -0.009 0.000 0.938 88 T HN 1.319 nan 8.240 nan 0.000 0.444 89 A N 3.692 126.556 122.820 0.074 0.000 2.320 89 A HA 0.575 4.895 4.320 -0.000 0.000 0.287 89 A C 0.444 178.049 177.584 0.036 0.000 1.181 89 A CA -0.860 51.211 52.037 0.057 0.000 0.831 89 A CB 0.051 19.120 19.000 0.114 0.000 1.102 89 A HN 0.875 nan 8.150 nan 0.000 0.513 90 D N 1.771 122.180 120.400 0.014 0.000 2.414 90 D HA 0.066 4.706 4.640 -0.000 0.000 0.259 90 D C 1.159 177.467 176.300 0.013 0.000 1.269 90 D CA -0.074 53.931 54.000 0.009 0.000 1.028 90 D CB 0.417 41.218 40.800 0.001 0.000 1.093 90 D HN 0.543 nan 8.370 nan 0.000 0.545 91 K N -1.075 119.331 120.400 0.009 0.000 2.360 91 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 91 K C -0.013 176.592 176.600 0.009 0.000 1.046 91 K CA 1.069 57.361 56.287 0.010 0.000 0.945 91 K CB -0.218 32.286 32.500 0.006 0.000 0.750 91 K HN 0.281 nan 8.250 nan 0.000 0.464 92 D N 0.945 121.349 120.400 0.006 0.000 2.370 92 D HA 0.143 4.783 4.640 -0.000 0.000 0.230 92 D C 0.231 176.533 176.300 0.003 0.000 1.143 92 D CA 0.655 54.657 54.000 0.003 0.000 0.834 92 D CB 0.694 41.494 40.800 0.000 0.000 0.944 92 D HN 0.360 nan 8.370 nan 0.000 0.504 93 A N -0.325 122.501 122.820 0.008 0.000 2.847 93 A HA -0.209 4.111 4.320 -0.000 0.000 0.263 93 A C 0.281 177.860 177.584 -0.009 0.000 1.391 93 A CA 0.536 52.577 52.037 0.007 0.000 0.866 93 A CB -1.950 17.051 19.000 0.003 0.000 1.057 93 A HN 0.207 nan 8.150 nan 0.000 0.673 94 V N -0.435 119.474 119.914 -0.009 0.000 2.448 94 V HA 0.711 4.831 4.120 -0.000 0.000 0.295 94 V C 0.490 176.569 176.094 -0.025 0.000 1.025 94 V CA -0.140 62.148 62.300 -0.021 0.000 0.859 94 V CB 1.728 33.541 31.823 -0.017 0.000 0.988 94 V HN 1.389 nan 8.190 nan 0.000 0.431 95 A N 3.489 126.281 122.820 -0.047 0.000 2.256 95 A HA 0.538 4.858 4.320 -0.000 0.000 0.317 95 A C -0.284 177.254 177.584 -0.077 0.000 1.318 95 A CA -0.549 51.450 52.037 -0.063 0.000 0.894 95 A CB 0.088 19.032 19.000 -0.095 0.000 1.165 95 A HN 0.774 nan 8.150 nan 0.000 0.525 96 D N 2.805 123.172 120.400 -0.055 0.000 2.365 96 D HA 0.277 4.917 4.640 -0.000 0.000 0.237 96 D C -0.148 176.116 176.300 -0.061 0.000 1.190 96 D CA 0.309 54.285 54.000 -0.040 0.000 0.867 96 D CB 1.561 42.353 40.800 -0.014 0.000 1.050 96 D HN 0.225 nan 8.370 nan 0.000 0.491 97 V N 1.926 121.788 119.914 -0.086 0.000 2.546 97 V HA 0.346 4.466 4.120 -0.000 0.000 0.284 97 V C 0.561 176.658 176.094 0.005 0.000 1.050 97 V CA -0.105 62.121 62.300 -0.123 0.000 0.981 97 V CB 1.584 33.249 31.823 -0.262 0.000 0.990 97 V HN 0.477 nan 8.190 nan 0.000 0.474 98 S N 5.189 120.893 115.700 0.007 0.000 2.536 98 S HA 0.656 5.126 4.470 -0.000 0.000 0.246 98 S C -1.166 173.467 174.600 0.054 0.000 1.077 98 S CA -0.408 57.836 58.200 0.073 0.000 1.091 98 S CB 0.192 63.416 63.200 0.041 0.000 1.148 98 S HN 0.555 nan 8.310 nan 0.000 0.447 99 I N 2.808 123.435 120.570 0.095 0.000 2.865 99 I HA 0.540 4.710 4.170 -0.000 0.000 0.302 99 I C -0.568 175.620 176.117 0.119 0.000 1.140 99 I CA -0.713 60.648 61.300 0.101 0.000 1.021 99 I CB 2.457 40.542 38.000 0.143 0.000 1.233 99 I HN 0.564 nan 8.210 nan 0.000 0.427 100 E N 3.242 123.503 120.200 0.101 0.000 2.234 100 E HA 0.465 4.815 4.350 -0.000 0.000 0.266 100 E C -1.925 174.738 176.600 0.104 0.000 0.877 100 E CA -0.506 55.955 56.400 0.101 0.000 0.758 100 E CB 2.265 32.006 29.700 0.067 0.000 1.170 100 E HN 0.593 nan 8.360 nan 0.000 0.415 101 D N 1.629 122.101 120.400 0.121 0.000 2.819 101 D HA 0.326 4.966 4.640 -0.000 0.000 0.232 101 D C -0.588 175.776 176.300 0.107 0.000 1.160 101 D CA -0.482 53.586 54.000 0.112 0.000 0.858 101 D CB 2.003 42.883 40.800 0.135 0.000 1.610 101 D HN 0.238 nan 8.370 nan 0.000 0.481 102 S N 1.112 116.866 115.700 0.088 0.000 2.539 102 S HA 0.103 4.573 4.470 -0.000 0.000 0.221 102 S C 1.190 175.853 174.600 0.106 0.000 0.987 102 S CA -0.249 58.004 58.200 0.087 0.000 0.929 102 S CB 0.615 63.854 63.200 0.065 0.000 0.832 102 S HN 0.398 nan 8.310 nan 0.000 0.492 103 V N 2.048 122.026 119.914 0.106 0.000 2.672 103 V HA 0.246 4.366 4.120 -0.000 0.000 0.242 103 V C 1.043 177.240 176.094 0.171 0.000 1.059 103 V CA 0.328 62.702 62.300 0.124 0.000 1.081 103 V CB -0.297 31.541 31.823 0.024 0.000 0.752 103 V HN 0.526 nan 8.190 nan 0.000 0.472 104 I N -1.227 119.423 120.570 0.132 0.000 3.004 104 I HA 0.543 4.713 4.170 -0.000 0.000 0.287 104 I C 0.105 176.333 176.117 0.184 0.000 1.144 104 I CA 0.395 61.792 61.300 0.162 0.000 1.353 104 I CB 1.031 39.123 38.000 0.154 0.000 1.417 104 I HN 0.130 nan 8.210 nan 0.000 0.602 105 S N 2.124 117.928 115.700 0.174 0.000 2.596 105 S HA 0.520 4.990 4.470 -0.000 0.000 0.270 105 S C -0.116 174.524 174.600 0.067 0.000 1.155 105 S CA -0.858 57.419 58.200 0.128 0.000 0.827 105 S CB 1.636 64.913 63.200 0.128 0.000 1.130 105 S HN 0.698 nan 8.310 nan 0.000 0.467 106 L N 2.334 123.585 121.223 0.047 0.000 2.628 106 L HA 0.358 4.698 4.340 -0.000 0.000 0.229 106 L C 0.271 177.142 176.870 0.002 0.000 1.137 106 L CA 0.009 54.848 54.840 -0.001 0.000 0.909 106 L CB -0.055 42.015 42.059 0.019 0.000 1.137 106 L HN 0.688 nan 8.230 nan 0.000 0.470 107 S N -1.876 113.839 115.700 0.024 0.000 2.587 107 S HA 0.784 5.254 4.470 -0.000 0.000 0.269 107 S C -0.145 174.473 174.600 0.029 0.000 1.154 107 S CA -0.179 58.032 58.200 0.019 0.000 0.824 107 S CB 2.067 65.277 63.200 0.016 0.000 1.118 107 S HN 0.320 nan 8.310 nan 0.000 0.462 108 G N 1.844 110.656 108.800 0.021 0.000 2.693 108 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.226 108 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.226 108 G C -0.038 174.891 174.900 0.048 0.000 1.354 108 G CA 0.734 45.843 45.100 0.016 0.000 0.873 108 G HN 1.249 nan 8.290 nan 0.000 0.562 109 D N -1.069 119.345 120.400 0.023 0.000 2.190 109 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 109 D C 1.558 178.028 176.300 0.283 0.000 0.992 109 D CA 2.103 56.153 54.000 0.084 0.000 0.854 109 D CB -0.273 40.513 40.800 -0.024 0.000 0.936 109 D HN 0.744 nan 8.370 nan 0.000 0.462 110 H N -1.141 118.010 119.070 0.135 0.000 2.505 110 H HA 0.270 4.826 4.556 -0.000 0.000 0.289 110 H C 0.163 175.651 175.328 0.265 0.000 1.052 110 H CA -0.993 55.189 56.048 0.224 0.000 1.156 110 H CB 0.180 30.008 29.762 0.110 0.000 1.507 110 H HN 0.130 nan 8.280 nan 0.000 0.548 111 C N 2.305 121.754 119.300 0.247 0.000 2.538 111 C HA -0.030 4.430 4.460 -0.000 0.000 0.408 111 C C 2.046 177.004 174.990 -0.053 0.000 1.421 111 C CA 0.017 59.079 59.018 0.074 0.000 1.642 111 C CB -1.218 26.529 27.740 0.013 0.000 2.553 111 C HN 0.685 nan 8.230 nan 0.000 0.604 112 I N 4.108 124.602 120.570 -0.127 0.000 3.968 112 I HA 0.346 4.516 4.170 -0.000 0.000 0.328 112 I C 0.575 176.499 176.117 -0.322 0.000 1.290 112 I CA -0.137 60.995 61.300 -0.281 0.000 1.163 112 I CB -0.338 37.529 38.000 -0.220 0.000 1.024 112 I HN 0.458 nan 8.210 nan 0.000 0.413 113 I N 3.672 124.088 120.570 -0.256 0.000 2.683 113 I HA 0.157 4.327 4.170 -0.000 0.000 0.286 113 I C 1.448 177.451 176.117 -0.190 0.000 1.175 113 I CA 1.425 62.590 61.300 -0.226 0.000 1.429 113 I CB 0.518 38.424 38.000 -0.157 0.000 1.371 113 I HN 0.561 nan 8.210 nan 0.000 0.569 114 G N 4.983 113.682 108.800 -0.167 0.000 2.175 114 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 114 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 114 G C 0.380 175.199 174.900 -0.135 0.000 0.982 114 G CA -0.342 44.683 45.100 -0.124 0.000 0.641 114 G HN 0.583 nan 8.290 nan 0.000 0.527 115 R N -0.423 119.957 120.500 -0.199 0.000 2.843 115 R HA 0.720 5.060 4.340 -0.000 0.000 0.232 115 R C -0.450 175.773 176.300 -0.129 0.000 1.305 115 R CA -0.283 55.697 56.100 -0.199 0.000 1.096 115 R CB 0.673 30.753 30.300 -0.368 0.000 1.455 115 R HN 0.112 nan 8.270 nan 0.000 0.520 116 T N 1.561 116.067 114.554 -0.079 0.000 2.797 116 T HA 0.327 4.677 4.350 -0.000 0.000 0.279 116 T C -0.965 173.715 174.700 -0.034 0.000 0.991 116 T CA -0.603 61.468 62.100 -0.049 0.000 0.979 116 T CB 1.159 70.008 68.868 -0.031 0.000 0.943 116 T HN 0.152 nan 8.240 nan 0.000 0.444 117 L N 4.953 126.144 121.223 -0.053 0.000 2.289 117 L HA 0.720 5.060 4.340 -0.000 0.000 0.285 117 L C -1.025 175.786 176.870 -0.098 0.000 1.049 117 L CA -0.207 54.588 54.840 -0.076 0.000 0.804 117 L CB 0.874 42.912 42.059 -0.034 0.000 1.195 117 L HN 0.438 nan 8.230 nan 0.000 0.428 118 V N 5.478 125.324 119.914 -0.113 0.000 2.709 118 V HA 0.474 4.594 4.120 -0.000 0.000 0.308 118 V C -0.720 175.315 176.094 -0.099 0.000 1.062 118 V CA -0.813 61.382 62.300 -0.176 0.000 0.901 118 V CB 1.972 33.554 31.823 -0.402 0.000 1.003 118 V HN 0.547 nan 8.190 nan 0.000 0.425 119 V N 4.898 124.768 119.914 -0.074 0.000 2.370 119 V HA 0.528 4.648 4.120 -0.000 0.000 0.283 119 V C -0.136 175.922 176.094 -0.060 0.000 1.023 119 V CA -0.195 62.143 62.300 0.064 0.000 0.857 119 V CB 0.977 32.852 31.823 0.088 0.000 0.985 119 V HN 0.902 nan 8.190 nan 0.000 0.443 120 H N 3.661 122.806 119.070 0.124 0.000 2.499 120 H HA 0.254 4.810 4.556 -0.000 0.000 0.352 120 H C 0.738 176.223 175.328 0.261 0.000 1.237 120 H CA 0.142 56.291 56.048 0.169 0.000 1.343 120 H CB 1.733 31.619 29.762 0.208 0.000 1.578 120 H HN 0.802 nan 8.280 nan 0.000 0.577 121 E N 1.061 121.481 120.200 0.368 0.000 2.047 121 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 121 E C -0.279 176.498 176.600 0.295 0.000 0.987 121 E CA 1.120 57.714 56.400 0.323 0.000 0.799 121 E CB 0.360 30.181 29.700 0.201 0.000 0.752 121 E HN 0.445 nan 8.360 nan 0.000 0.449 122 K N -0.510 120.000 120.400 0.184 0.000 2.316 122 K HA 0.574 4.894 4.320 -0.000 0.000 0.234 122 K C -0.624 175.985 176.600 0.015 0.000 1.054 122 K CA -0.641 55.663 56.287 0.028 0.000 0.879 122 K CB 1.414 33.937 32.500 0.038 0.000 1.252 122 K HN 0.039 nan 8.250 nan 0.000 0.471 123 A N 0.928 123.723 122.820 -0.041 0.000 2.406 123 A HA 0.042 4.362 4.320 -0.000 0.000 0.243 123 A C -0.426 177.194 177.584 0.060 0.000 1.082 123 A CA 0.078 52.112 52.037 -0.005 0.000 0.786 123 A CB 0.073 19.059 19.000 -0.023 0.000 1.029 123 A HN 0.691 nan 8.150 nan 0.000 0.495 124 D N 0.396 120.859 120.400 0.105 0.000 2.274 124 D HA 0.238 4.878 4.640 -0.000 0.000 0.239 124 D C 0.178 176.563 176.300 0.142 0.000 1.104 124 D CA -0.378 53.725 54.000 0.172 0.000 0.840 124 D CB 1.125 42.112 40.800 0.313 0.000 1.100 124 D HN 0.488 nan 8.370 nan 0.000 0.477 125 D N 3.846 124.317 120.400 0.117 0.000 2.352 125 D HA -0.075 4.565 4.640 -0.000 0.000 0.232 125 D C 1.053 177.417 176.300 0.106 0.000 1.055 125 D CA -0.073 53.979 54.000 0.087 0.000 0.891 125 D CB -0.620 40.213 40.800 0.054 0.000 0.897 125 D HN 0.562 nan 8.370 nan 0.000 0.529 126 L N -1.240 120.090 121.223 0.178 0.000 3.839 126 L HA -0.238 4.102 4.340 -0.000 0.000 0.416 126 L C 1.309 178.207 176.870 0.048 0.000 1.195 126 L CA 0.229 55.124 54.840 0.092 0.000 0.946 126 L CB -2.336 39.738 42.059 0.024 0.000 1.891 126 L HN 0.429 nan 8.230 nan 0.000 0.963 127 G N -0.468 108.443 108.800 0.185 0.000 2.143 127 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.248 127 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.248 127 G C 0.577 175.499 174.900 0.036 0.000 0.991 127 G CA 0.711 45.877 45.100 0.110 0.000 0.689 127 G HN 0.583 nan 8.290 nan 0.000 0.522 128 K N -0.056 120.365 120.400 0.035 0.000 2.514 128 K HA 0.375 4.695 4.320 -0.000 0.000 0.207 128 K C 1.997 178.606 176.600 0.015 0.000 1.035 128 K CA 0.250 56.546 56.287 0.015 0.000 1.113 128 K CB 0.777 33.283 32.500 0.010 0.000 0.846 128 K HN 0.243 nan 8.250 nan 0.000 0.491 129 G N 0.575 109.386 108.800 0.019 0.000 2.813 129 G HA2 0.052 4.012 3.960 -0.000 0.000 0.209 129 G HA3 0.052 4.012 3.960 -0.000 0.000 0.209 129 G C 1.023 175.926 174.900 0.005 0.000 1.150 129 G CA 0.425 45.532 45.100 0.012 0.000 0.785 129 G HN 0.409 nan 8.290 nan 0.000 0.535 130 G N -0.182 108.620 108.800 0.003 0.000 2.143 130 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.249 130 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.249 130 G C 0.110 175.009 174.900 -0.002 0.000 0.981 130 G CA 0.615 45.715 45.100 0.000 0.000 0.665 130 G HN 1.141 nan 8.290 nan 0.000 0.528 131 N N -1.591 117.107 118.700 -0.004 0.000 2.902 131 N HA 0.501 5.241 4.740 -0.000 0.000 0.268 131 N C 0.573 176.076 175.510 -0.011 0.000 1.450 131 N CA -0.214 52.832 53.050 -0.007 0.000 0.819 131 N CB 0.437 38.920 38.487 -0.007 0.000 1.540 131 N HN 0.055 nan 8.380 nan 0.000 0.545 132 E N -0.371 119.822 120.200 -0.013 0.000 2.077 132 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 132 E C 0.995 177.577 176.600 -0.031 0.000 0.989 132 E CA 1.320 57.709 56.400 -0.017 0.000 0.800 132 E CB -0.002 29.689 29.700 -0.015 0.000 0.746 132 E HN 0.656 nan 8.360 nan 0.000 0.452 133 E N 0.297 120.475 120.200 -0.035 0.000 2.171 133 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 133 E C 1.881 178.431 176.600 -0.084 0.000 0.997 133 E CA 1.454 57.819 56.400 -0.058 0.000 0.810 133 E CB -0.359 29.316 29.700 -0.042 0.000 0.738 133 E HN 0.184 nan 8.360 nan 0.000 0.467 134 S N -1.302 114.368 115.700 -0.050 0.000 2.414 134 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 134 S C 1.800 176.395 174.600 -0.010 0.000 1.022 134 S CA 1.508 59.687 58.200 -0.035 0.000 0.958 134 S CB -0.487 62.715 63.200 0.003 0.000 0.797 134 S HN 0.538 nan 8.310 nan 0.000 0.493 135 T N -1.593 112.956 114.554 -0.009 0.000 3.129 135 T HA 0.311 4.661 4.350 -0.000 0.000 0.251 135 T C 1.313 176.026 174.700 0.021 0.000 1.117 135 T CA 0.112 62.221 62.100 0.016 0.000 1.034 135 T CB 0.087 68.955 68.868 -0.000 0.000 0.968 135 T HN 0.314 nan 8.240 nan 0.000 0.526 136 K N 0.895 121.259 120.400 -0.059 0.000 2.313 136 K HA 0.112 4.432 4.320 -0.000 0.000 0.215 136 K C 2.260 178.625 176.600 -0.390 0.000 1.109 136 K CA 1.076 57.306 56.287 -0.095 0.000 0.895 136 K CB 0.251 32.678 32.500 -0.121 0.000 1.234 136 K HN 0.360 nan 8.250 nan 0.000 0.463 137 T N -2.461 111.801 114.554 -0.487 0.000 3.054 137 T HA 0.196 4.546 4.350 -0.000 0.000 0.255 137 T C 1.184 175.476 174.700 -0.680 0.000 1.035 137 T CA 0.605 62.301 62.100 -0.672 0.000 0.941 137 T CB 0.784 69.437 68.868 -0.357 0.000 1.026 137 T HN 0.395 nan 8.240 nan 0.000 0.533 138 G N 2.492 110.903 108.800 -0.648 0.000 2.168 138 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 138 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 138 G C 0.483 175.324 174.900 -0.098 0.000 0.997 138 G CA 0.207 45.128 45.100 -0.298 0.000 0.708 138 G HN 0.643 nan 8.290 nan 0.000 0.520 139 N N -2.179 116.450 118.700 -0.117 0.000 2.708 139 N HA -0.287 4.453 4.740 -0.000 0.000 0.251 139 N C 1.481 176.983 175.510 -0.014 0.000 1.123 139 N CA 1.536 54.558 53.050 -0.047 0.000 0.739 139 N CB -1.324 37.154 38.487 -0.015 0.000 1.113 139 N HN 1.567 nan 8.380 nan 0.000 0.561 140 A N 0.045 122.845 122.820 -0.034 0.000 2.239 140 A HA 0.395 4.715 4.320 -0.000 0.000 0.209 140 A C 1.552 179.196 177.584 0.099 0.000 1.171 140 A CA 1.706 53.753 52.037 0.017 0.000 0.768 140 A CB -0.331 18.648 19.000 -0.035 0.000 0.790 140 A HN 1.168 nan 8.150 nan 0.000 0.478 141 G N -0.563 108.294 108.800 0.095 0.000 2.642 141 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.231 141 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.231 141 G C 0.330 175.403 174.900 0.288 0.000 1.338 141 G CA 0.221 45.416 45.100 0.159 0.000 0.883 141 G HN 1.747 nan 8.290 nan 0.000 0.570 142 S N -0.473 115.361 115.700 0.222 0.000 2.589 142 S HA 0.503 4.973 4.470 -0.000 0.000 0.265 142 S C 0.513 175.223 174.600 0.184 0.000 1.342 142 S CA 0.473 58.788 58.200 0.191 0.000 1.005 142 S CB 0.825 64.088 63.200 0.105 0.000 0.909 142 S HN 0.820 nan 8.310 nan 0.000 0.555 143 R N 1.401 121.923 120.500 0.037 0.000 2.205 143 R HA 0.328 4.668 4.340 -0.000 0.000 0.342 143 R C 0.521 176.764 176.300 -0.094 0.000 1.058 143 R CA -0.271 55.734 56.100 -0.158 0.000 0.904 143 R CB 0.242 30.432 30.300 -0.184 0.000 1.089 143 R HN 0.632 nan 8.270 nan 0.000 0.471 144 L N 1.373 122.543 121.223 -0.089 0.000 2.179 144 L HA 0.166 4.506 4.340 -0.000 0.000 0.208 144 L C 0.835 177.662 176.870 -0.072 0.000 1.096 144 L CA 0.567 55.373 54.840 -0.057 0.000 0.779 144 L CB -0.007 42.020 42.059 -0.052 0.000 0.922 144 L HN 0.625 nan 8.230 nan 0.000 0.443 145 A N -1.191 121.570 122.820 -0.097 0.000 2.597 145 A HA 0.598 4.918 4.320 -0.000 0.000 0.292 145 A C -1.095 176.429 177.584 -0.099 0.000 1.057 145 A CA -0.473 51.516 52.037 -0.080 0.000 0.674 145 A CB 1.020 19.985 19.000 -0.059 0.000 1.278 145 A HN 0.211 nan 8.150 nan 0.000 0.416 146 c N -1.155 117.397 118.600 -0.079 0.000 3.284 146 c HA 1.066 5.636 4.570 -0.000 0.000 0.348 146 c C 0.094 174.155 174.090 -0.049 0.000 1.448 146 c CA -0.145 56.134 56.329 -0.083 0.000 1.223 146 c CB 1.139 43.572 42.510 -0.128 0.000 1.588 146 c HN 2.697 nan 8.230 nan 0.000 0.451 147 G N -0.386 108.388 108.800 -0.042 0.000 2.616 147 G HA2 0.588 4.548 3.960 -0.000 0.000 0.294 147 G HA3 0.588 4.548 3.960 -0.000 0.000 0.294 147 G C -1.724 173.157 174.900 -0.031 0.000 1.489 147 G CA -0.348 44.736 45.100 -0.027 0.000 0.836 147 G HN 1.333 nan 8.290 nan 0.000 0.527 148 V N 1.500 121.395 119.914 -0.032 0.000 2.583 148 V HA 0.320 4.440 4.120 -0.000 0.000 0.287 148 V C 0.653 176.713 176.094 -0.056 0.000 1.051 148 V CA -0.337 61.935 62.300 -0.046 0.000 1.010 148 V CB 1.308 33.107 31.823 -0.040 0.000 0.988 148 V HN 0.548 nan 8.190 nan 0.000 0.478 149 I N 4.289 124.798 120.570 -0.103 0.000 2.379 149 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 149 I C 0.913 176.946 176.117 -0.140 0.000 1.063 149 I CA 0.474 61.681 61.300 -0.155 0.000 1.351 149 I CB 0.671 38.468 38.000 -0.339 0.000 1.410 149 I HN 0.739 nan 8.210 nan 0.000 0.505 150 G N 6.445 115.192 108.800 -0.089 0.000 2.473 150 G HA2 0.677 4.637 3.960 -0.000 0.000 0.321 150 G HA3 0.677 4.637 3.960 -0.000 0.000 0.321 150 G C -0.457 174.411 174.900 -0.054 0.000 1.200 150 G CA -0.847 44.213 45.100 -0.067 0.000 0.963 150 G HN 0.470 nan 8.290 nan 0.000 0.483 151 I N 0.936 121.480 120.570 -0.043 0.000 2.648 151 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 151 I C 0.865 176.980 176.117 -0.003 0.000 1.153 151 I CA 0.271 61.557 61.300 -0.023 0.000 1.426 151 I CB 1.024 39.013 38.000 -0.019 0.000 1.381 151 I HN 0.512 nan 8.210 nan 0.000 0.571 152 A N 6.025 128.854 122.820 0.015 0.000 2.423 152 A HA 0.490 4.810 4.320 -0.000 0.000 0.304 152 A C -0.473 177.131 177.584 0.032 0.000 1.104 152 A CA -0.620 51.432 52.037 0.024 0.000 0.757 152 A CB 1.534 20.553 19.000 0.033 0.000 1.313 152 A HN 0.718 nan 8.150 nan 0.000 0.423 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481