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 3btc_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIQESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.536 175.510 0.044 0.000 1.280 2 N CA 0.000 53.074 53.050 0.040 0.000 0.885 2 N CB 0.000 38.517 38.487 0.049 0.000 1.341 3 L N 1.204 122.461 121.223 0.056 0.000 2.775 3 L HA 0.327 4.667 4.340 -0.000 0.000 0.175 3 L C 1.975 178.906 176.870 0.102 0.000 1.110 3 L CA 0.697 55.576 54.840 0.064 0.000 0.862 3 L CB -1.056 41.033 42.059 0.051 0.000 1.381 3 L HN 0.755 nan 8.230 nan 0.000 0.499 4 K N 0.345 120.820 120.400 0.125 0.000 2.152 4 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 4 K C 1.247 177.979 176.600 0.219 0.000 1.048 4 K CA 2.456 58.869 56.287 0.211 0.000 0.933 4 K CB 0.060 32.670 32.500 0.184 0.000 0.721 4 K HN 0.398 nan 8.250 nan 0.000 0.447 5 D N -0.038 120.448 120.400 0.144 0.000 2.162 5 D HA -0.066 4.574 4.640 -0.000 0.000 0.203 5 D C 1.544 177.898 176.300 0.089 0.000 0.967 5 D CA 0.846 54.918 54.000 0.120 0.000 0.840 5 D CB 0.143 40.997 40.800 0.090 0.000 0.972 5 D HN 0.035 nan 8.370 nan 0.000 0.482 6 K N 0.372 120.816 120.400 0.074 0.000 2.209 6 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 6 K C 1.679 178.301 176.600 0.037 0.000 1.048 6 K CA 0.397 56.714 56.287 0.049 0.000 0.940 6 K CB -0.090 32.435 32.500 0.041 0.000 0.729 6 K HN 0.128 nan 8.250 nan 0.000 0.451 7 I N 0.521 121.124 120.570 0.054 0.000 2.110 7 I HA -0.233 3.937 4.170 -0.000 0.000 0.236 7 I C 1.966 178.063 176.117 -0.034 0.000 1.068 7 I CA 1.386 62.691 61.300 0.009 0.000 1.333 7 I CB -0.947 37.084 38.000 0.050 0.000 1.054 7 I HN 0.109 nan 8.210 nan 0.000 0.402 8 L N 0.467 121.692 121.223 0.003 0.000 2.189 8 L HA -0.188 4.152 4.340 -0.000 0.000 0.214 8 L C 2.508 179.395 176.870 0.027 0.000 1.097 8 L CA 1.380 56.224 54.840 0.007 0.000 0.764 8 L CB -1.084 41.026 42.059 0.085 0.000 0.900 8 L HN 0.337 nan 8.230 nan 0.000 0.436 9 G N -0.623 108.195 108.800 0.032 0.000 2.456 9 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.213 9 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.213 9 G C 1.529 176.437 174.900 0.013 0.000 1.215 9 G CA 0.676 45.796 45.100 0.035 0.000 0.805 9 G HN 0.141 nan 8.290 nan 0.000 0.537 10 V N 1.820 121.728 119.914 -0.011 0.000 2.490 10 V HA -0.113 4.007 4.120 -0.000 0.000 0.250 10 V C 3.309 179.349 176.094 -0.089 0.000 1.061 10 V CA 1.918 64.195 62.300 -0.038 0.000 1.064 10 V CB -0.787 31.010 31.823 -0.044 0.000 0.670 10 V HN 0.473 nan 8.190 nan 0.000 0.461 11 A N 0.172 122.920 122.820 -0.119 0.000 1.902 11 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 11 A C 2.353 179.853 177.584 -0.140 0.000 1.181 11 A CA 2.239 54.127 52.037 -0.247 0.000 0.623 11 A CB -0.457 18.420 19.000 -0.206 0.000 0.818 11 A HN 0.563 nan 8.150 nan 0.000 0.443 12 K N -0.636 119.794 120.400 0.050 0.000 2.001 12 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 12 K C 2.034 178.713 176.600 0.132 0.000 1.048 12 K CA 1.512 57.901 56.287 0.171 0.000 0.932 12 K CB -0.227 32.350 32.500 0.128 0.000 0.715 12 K HN 0.320 nan 8.250 nan 0.000 0.437 13 E N 0.747 120.984 120.200 0.062 0.000 2.160 13 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 13 E C 1.981 178.604 176.600 0.039 0.000 0.991 13 E CA 1.016 57.446 56.400 0.050 0.000 0.810 13 E CB -0.011 29.704 29.700 0.025 0.000 0.742 13 E HN 0.243 nan 8.360 nan 0.000 0.466 14 L N -0.588 120.623 121.223 -0.019 0.000 2.049 14 L HA -0.034 4.306 4.340 -0.000 0.000 0.203 14 L C 2.352 179.255 176.870 0.056 0.000 1.074 14 L CA 1.286 56.093 54.840 -0.056 0.000 0.749 14 L CB -0.961 40.972 42.059 -0.209 0.000 0.907 14 L HN 0.141 nan 8.230 nan 0.000 0.439 15 F N -0.689 119.315 119.950 0.091 0.000 2.192 15 F HA -0.306 4.221 4.527 -0.000 0.000 0.301 15 F C 2.201 178.078 175.800 0.127 0.000 1.079 15 F CA 0.761 58.849 58.000 0.146 0.000 1.303 15 F CB -0.203 38.970 39.000 0.288 0.000 1.024 15 F HN 0.093 nan 8.300 nan 0.000 0.494 16 I N -0.229 120.509 120.570 0.280 0.000 2.185 16 I HA -0.255 3.915 4.170 -0.000 0.000 0.235 16 I C 2.465 178.659 176.117 0.128 0.000 1.069 16 I CA 1.048 62.452 61.300 0.172 0.000 1.354 16 I CB -0.615 37.459 38.000 0.124 0.000 1.093 16 I HN -0.072 nan 8.210 nan 0.000 0.411 17 K N 1.220 121.679 120.400 0.098 0.000 1.988 17 K HA -0.181 4.139 4.320 -0.000 0.000 0.221 17 K C 0.552 177.195 176.600 0.073 0.000 1.053 17 K CA 1.591 57.920 56.287 0.070 0.000 0.959 17 K CB -0.216 32.312 32.500 0.047 0.000 0.728 17 K HN 0.294 nan 8.250 nan 0.000 0.447 18 N N 0.094 118.839 118.700 0.074 0.000 2.463 18 N HA 0.114 4.854 4.740 -0.000 0.000 0.270 18 N C 0.366 175.947 175.510 0.119 0.000 1.205 18 N CA 0.224 53.317 53.050 0.071 0.000 0.974 18 N CB 0.621 39.132 38.487 0.039 0.000 1.197 18 N HN 0.357 nan 8.380 nan 0.000 0.504 19 G N -0.468 108.396 108.800 0.107 0.000 2.529 19 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.277 19 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.277 19 G C 0.454 175.492 174.900 0.230 0.000 1.383 19 G CA 0.150 45.336 45.100 0.144 0.000 1.050 19 G HN 0.622 nan 8.290 nan 0.000 0.526 20 Y N 0.383 120.721 120.300 0.063 0.000 2.201 20 Y HA -0.038 4.512 4.550 -0.000 0.000 0.292 20 Y C 2.669 178.646 175.900 0.128 0.000 1.119 20 Y CA 2.000 60.120 58.100 0.033 0.000 1.127 20 Y CB -0.182 38.152 38.460 -0.210 0.000 1.019 20 Y HN 0.403 nan 8.280 nan 0.000 0.514 21 N N 0.909 119.555 118.700 -0.090 0.000 2.188 21 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 21 N C 1.960 177.412 175.510 -0.097 0.000 1.018 21 N CA 1.303 54.249 53.050 -0.173 0.000 0.858 21 N CB -0.833 37.632 38.487 -0.036 0.000 0.989 21 N HN 0.468 nan 8.380 nan 0.000 0.426 22 A N 0.786 123.591 122.820 -0.024 0.000 2.070 22 A HA -0.065 4.254 4.320 -0.000 0.000 0.220 22 A C 1.041 178.602 177.584 -0.039 0.000 1.159 22 A CA 1.168 53.195 52.037 -0.015 0.000 0.656 22 A CB -0.838 18.171 19.000 0.015 0.000 0.800 22 A HN 0.447 nan 8.150 nan 0.000 0.453 23 T N -2.204 112.318 114.554 -0.053 0.000 2.799 23 T HA 0.537 4.887 4.350 -0.000 0.000 0.286 23 T C -0.336 174.274 174.700 -0.150 0.000 0.973 23 T CA -0.076 61.951 62.100 -0.120 0.000 1.035 23 T CB 1.587 70.328 68.868 -0.211 0.000 0.932 23 T HN 0.149 nan 8.240 nan 0.000 0.469 24 T N 0.434 114.905 114.554 -0.138 0.000 2.896 24 T HA 0.454 4.804 4.350 -0.000 0.000 0.297 24 T C 1.697 176.337 174.700 -0.101 0.000 1.108 24 T CA 0.077 62.115 62.100 -0.104 0.000 1.004 24 T CB 1.492 70.322 68.868 -0.063 0.000 1.159 24 T HN 0.894 nan 8.240 nan 0.000 0.499 25 T N 0.537 115.054 114.554 -0.062 0.000 2.721 25 T HA -0.063 4.286 4.350 -0.000 0.000 0.268 25 T C 2.077 176.752 174.700 -0.041 0.000 1.038 25 T CA 2.154 64.227 62.100 -0.044 0.000 1.145 25 T CB -1.161 67.708 68.868 0.001 0.000 0.858 25 T HN 0.769 nan 8.240 nan 0.000 0.459 26 G N 1.302 110.082 108.800 -0.035 0.000 2.453 26 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 26 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 26 G C 1.472 176.347 174.900 -0.040 0.000 1.201 26 G CA 0.817 45.900 45.100 -0.029 0.000 0.784 26 G HN 0.640 nan 8.290 nan 0.000 0.545 27 E N -0.033 120.133 120.200 -0.056 0.000 2.187 27 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 27 E C 2.466 179.025 176.600 -0.069 0.000 1.004 27 E CA 0.717 57.079 56.400 -0.063 0.000 0.813 27 E CB -0.092 29.559 29.700 -0.081 0.000 0.736 27 E HN 0.381 nan 8.360 nan 0.000 0.468 28 I N 0.418 120.938 120.570 -0.083 0.000 2.054 28 I HA -0.241 3.929 4.170 -0.000 0.000 0.231 28 I C 2.450 178.541 176.117 -0.044 0.000 1.052 28 I CA 1.023 62.274 61.300 -0.081 0.000 1.320 28 I CB -1.579 36.366 38.000 -0.090 0.000 1.063 28 I HN 0.013 nan 8.210 nan 0.000 0.393 29 V N 1.129 121.027 119.914 -0.027 0.000 2.428 29 V HA -0.323 3.797 4.120 -0.000 0.000 0.255 29 V C 2.619 178.706 176.094 -0.012 0.000 1.080 29 V CA 2.238 64.532 62.300 -0.010 0.000 1.083 29 V CB -1.123 30.699 31.823 -0.001 0.000 0.665 29 V HN 0.469 nan 8.190 nan 0.000 0.461 30 K N -0.479 119.910 120.400 -0.018 0.000 2.057 30 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 30 K C 1.841 178.431 176.600 -0.015 0.000 1.049 30 K CA 1.523 57.800 56.287 -0.016 0.000 0.931 30 K CB -0.069 32.420 32.500 -0.019 0.000 0.714 30 K HN 0.403 nan 8.250 nan 0.000 0.440 31 L N -0.075 121.135 121.223 -0.021 0.000 2.640 31 L HA 0.195 4.535 4.340 -0.000 0.000 0.230 31 L C 0.728 177.590 176.870 -0.014 0.000 1.123 31 L CA 0.598 55.427 54.840 -0.018 0.000 0.900 31 L CB 0.816 42.860 42.059 -0.025 0.000 1.146 31 L HN -0.048 nan 8.230 nan 0.000 0.484 32 S N -0.966 114.726 115.700 -0.013 0.000 2.523 32 S HA 0.152 4.622 4.470 -0.000 0.000 0.217 32 S C 0.082 174.685 174.600 0.004 0.000 0.996 32 S CA -0.272 57.926 58.200 -0.004 0.000 0.921 32 S CB 0.198 63.394 63.200 -0.007 0.000 0.829 32 S HN 0.366 nan 8.310 nan 0.000 0.495 33 E N 1.605 121.806 120.200 0.002 0.000 2.273 33 E HA -0.141 4.209 4.350 -0.000 0.000 0.177 33 E C -0.087 176.519 176.600 0.010 0.000 1.511 33 E CA 0.529 56.932 56.400 0.005 0.000 0.675 33 E CB -1.506 28.198 29.700 0.005 0.000 1.094 33 E HN 0.412 nan 8.360 nan 0.000 0.348 34 S N -1.369 114.338 115.700 0.011 0.000 3.939 34 S HA 0.720 5.189 4.470 -0.000 0.000 0.302 34 S C -0.335 174.275 174.600 0.016 0.000 1.108 34 S CA -0.248 57.963 58.200 0.017 0.000 1.225 34 S CB 1.785 65.002 63.200 0.028 0.000 1.467 34 S HN 0.191 nan 8.310 nan 0.000 0.735 35 S N 0.410 116.124 115.700 0.024 0.000 2.709 35 S HA 0.507 4.977 4.470 -0.000 0.000 0.302 35 S C -0.646 173.973 174.600 0.033 0.000 1.127 35 S CA -0.642 57.571 58.200 0.022 0.000 0.905 35 S CB 1.149 64.360 63.200 0.018 0.000 1.151 35 S HN 0.644 nan 8.310 nan 0.000 0.510 36 K N 0.852 121.270 120.400 0.029 0.000 2.437 36 K HA 0.277 4.597 4.320 -0.000 0.000 0.205 36 K C 0.950 177.582 176.600 0.054 0.000 1.026 36 K CA 0.365 56.676 56.287 0.041 0.000 1.153 36 K CB 0.046 32.562 32.500 0.028 0.000 0.863 36 K HN 0.577 nan 8.250 nan 0.000 0.502 37 G N 1.740 110.568 108.800 0.047 0.000 2.743 37 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.206 37 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.206 37 G C 0.930 175.877 174.900 0.079 0.000 1.115 37 G CA -0.125 44.999 45.100 0.039 0.000 0.782 37 G HN 0.449 nan 8.290 nan 0.000 0.524 38 N N 1.059 119.811 118.700 0.086 0.000 2.348 38 N HA -0.068 4.672 4.740 -0.000 0.000 0.185 38 N C 0.661 176.288 175.510 0.195 0.000 1.019 38 N CA 0.494 53.606 53.050 0.105 0.000 0.880 38 N CB -0.299 38.244 38.487 0.094 0.000 0.965 38 N HN 0.122 nan 8.380 nan 0.000 0.437 39 L N 0.656 122.037 121.223 0.262 0.000 2.505 39 L HA 0.089 4.429 4.340 -0.000 0.000 0.279 39 L C -0.136 176.991 176.870 0.428 0.000 1.211 39 L CA 0.824 55.909 54.840 0.409 0.000 1.059 39 L CB -1.409 40.847 42.059 0.329 0.000 1.340 39 L HN 0.274 nan 8.230 nan 0.000 0.447 40 Y N 1.181 121.564 120.300 0.138 0.000 2.594 40 Y HA -0.109 4.441 4.550 -0.000 0.000 0.313 40 Y C 1.615 177.534 175.900 0.032 0.000 0.920 40 Y CA -0.145 58.009 58.100 0.091 0.000 0.905 40 Y CB -0.117 38.390 38.460 0.078 0.000 1.413 40 Y HN 0.267 nan 8.280 nan 0.000 0.571 41 Y N 0.898 121.116 120.300 -0.136 0.000 2.181 41 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 41 Y C 1.764 177.432 175.900 -0.386 0.000 1.146 41 Y CA 2.896 60.803 58.100 -0.321 0.000 1.164 41 Y CB -0.181 37.967 38.460 -0.520 0.000 0.982 41 Y HN 0.373 nan 8.280 nan 0.000 0.515 42 H N -4.035 114.782 119.070 -0.422 0.000 3.457 42 H HA 0.247 4.803 4.556 -0.000 0.000 0.255 42 H C -0.409 174.730 175.328 -0.315 0.000 1.082 42 H CA -0.228 55.514 56.048 -0.510 0.000 1.189 42 H CB 0.333 29.697 29.762 -0.664 0.000 1.511 42 H HN 0.010 nan 8.280 nan 0.000 0.527 43 F N 1.511 121.503 119.950 0.069 0.000 2.318 43 F HA 0.285 4.811 4.527 -0.000 0.000 0.356 43 F C 0.697 176.470 175.800 -0.046 0.000 1.109 43 F CA -0.814 57.210 58.000 0.040 0.000 1.234 43 F CB 1.052 40.108 39.000 0.094 0.000 1.545 43 F HN -0.171 nan 8.300 nan 0.000 0.534 44 K N 0.334 120.738 120.400 0.007 0.000 2.365 44 K HA 0.050 4.370 4.320 -0.000 0.000 0.199 44 K C 0.744 177.353 176.600 0.016 0.000 1.045 44 K CA 0.492 56.675 56.287 -0.173 0.000 0.962 44 K CB 0.180 32.558 32.500 -0.203 0.000 0.759 44 K HN 0.550 nan 8.250 nan 0.000 0.469 45 T N -2.596 112.014 114.554 0.093 0.000 2.677 45 T HA 0.128 4.478 4.350 -0.000 0.000 0.305 45 T C -0.021 174.737 174.700 0.096 0.000 1.569 45 T CA -0.805 61.352 62.100 0.094 0.000 0.984 45 T CB 0.831 69.729 68.868 0.050 0.000 1.629 45 T HN -0.068 nan 8.240 nan 0.000 0.494 46 K N 0.431 120.870 120.400 0.065 0.000 2.103 46 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 46 K C 1.628 178.309 176.600 0.135 0.000 1.048 46 K CA 2.230 58.583 56.287 0.110 0.000 0.930 46 K CB -0.136 32.412 32.500 0.080 0.000 0.716 46 K HN 0.648 nan 8.250 nan 0.000 0.444 47 E N 0.498 120.688 120.200 -0.017 0.000 2.012 47 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 47 E C 1.939 178.572 176.600 0.056 0.000 1.007 47 E CA 1.831 58.255 56.400 0.039 0.000 0.816 47 E CB -0.303 29.398 29.700 0.002 0.000 0.762 47 E HN 0.360 nan 8.360 nan 0.000 0.451 48 N N 0.725 119.467 118.700 0.070 0.000 2.094 48 N HA -0.187 4.552 4.740 -0.000 0.000 0.191 48 N C 1.735 177.327 175.510 0.136 0.000 1.023 48 N CA 0.777 53.884 53.050 0.095 0.000 0.857 48 N CB -0.265 38.301 38.487 0.132 0.000 1.013 48 N HN 0.042 nan 8.380 nan 0.000 0.426 49 L N -0.305 121.002 121.223 0.139 0.000 2.042 49 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 49 L C 1.822 178.760 176.870 0.114 0.000 1.076 49 L CA 1.549 56.381 54.840 -0.014 0.000 0.749 49 L CB -0.678 41.322 42.059 -0.099 0.000 0.893 49 L HN 0.214 nan 8.230 nan 0.000 0.432 50 F N -1.026 118.913 119.950 -0.019 0.000 2.053 50 F HA -0.206 4.321 4.527 -0.000 0.000 0.292 50 F C 2.166 177.783 175.800 -0.304 0.000 1.125 50 F CA 1.268 59.119 58.000 -0.247 0.000 1.193 50 F CB -0.215 38.410 39.000 -0.624 0.000 0.996 50 F HN 0.018 nan 8.300 nan 0.000 0.470 51 L N 0.816 121.827 121.223 -0.354 0.000 2.357 51 L HA -0.231 4.109 4.340 -0.000 0.000 0.220 51 L C 1.958 178.685 176.870 -0.237 0.000 1.123 51 L CA 1.557 56.165 54.840 -0.387 0.000 0.782 51 L CB -0.738 41.184 42.059 -0.227 0.000 0.910 51 L HN 0.276 nan 8.230 nan 0.000 0.442 52 E N -0.210 119.914 120.200 -0.128 0.000 2.024 52 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 52 E C 2.134 178.688 176.600 -0.077 0.000 0.974 52 E CA 1.165 57.546 56.400 -0.032 0.000 0.810 52 E CB -0.279 29.503 29.700 0.136 0.000 0.775 52 E HN 0.413 nan 8.360 nan 0.000 0.453 53 I N 1.023 121.545 120.570 -0.081 0.000 2.300 53 I HA -0.317 3.853 4.170 -0.000 0.000 0.252 53 I C 2.312 178.336 176.117 -0.153 0.000 1.119 53 I CA 0.881 62.140 61.300 -0.069 0.000 1.384 53 I CB -0.345 37.660 38.000 0.009 0.000 1.062 53 I HN 0.169 nan 8.210 nan 0.000 0.426 54 L N 0.348 121.366 121.223 -0.341 0.000 1.961 54 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 54 L C 2.460 179.261 176.870 -0.114 0.000 1.072 54 L CA 2.118 56.780 54.840 -0.296 0.000 0.749 54 L CB -0.904 40.851 42.059 -0.507 0.000 0.889 54 L HN 0.349 nan 8.230 nan 0.000 0.432 55 N N 0.733 119.347 118.700 -0.143 0.000 2.094 55 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 55 N C 1.719 177.182 175.510 -0.079 0.000 1.023 55 N CA 1.641 54.626 53.050 -0.109 0.000 0.857 55 N CB -0.243 38.187 38.487 -0.095 0.000 1.013 55 N HN 0.266 nan 8.380 nan 0.000 0.426 56 I N 0.031 120.567 120.570 -0.057 0.000 2.127 56 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 56 I C 2.372 178.467 176.117 -0.037 0.000 1.075 56 I CA 1.120 62.397 61.300 -0.038 0.000 1.334 56 I CB -0.441 37.552 38.000 -0.010 0.000 1.040 56 I HN 0.283 nan 8.210 nan 0.000 0.405 57 Q N 0.401 120.202 119.800 0.002 0.000 2.084 57 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 57 Q C 2.142 178.190 176.000 0.079 0.000 0.978 57 Q CA 1.285 57.127 55.803 0.066 0.000 0.844 57 Q CB -0.455 28.381 28.738 0.164 0.000 0.898 57 Q HN 0.470 nan 8.270 nan 0.000 0.426 58 E N 0.515 120.704 120.200 -0.018 0.000 2.097 58 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 58 E C 2.062 178.650 176.600 -0.019 0.000 1.000 58 E CA 1.108 57.404 56.400 -0.174 0.000 0.804 58 E CB 0.054 29.541 29.700 -0.355 0.000 0.740 58 E HN 0.232 nan 8.360 nan 0.000 0.454 59 S N 0.686 116.352 115.700 -0.056 0.000 2.368 59 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 59 S C 1.807 176.352 174.600 -0.092 0.000 1.029 59 S CA 0.805 58.965 58.200 -0.066 0.000 0.988 59 S CB -0.040 63.117 63.200 -0.072 0.000 0.838 59 S HN 0.193 nan 8.310 nan 0.000 0.462 60 K N 0.610 120.916 120.400 -0.157 0.000 2.103 60 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 60 K C 1.871 178.303 176.600 -0.279 0.000 1.048 60 K CA 1.169 57.208 56.287 -0.413 0.000 0.930 60 K CB -0.328 31.713 32.500 -0.765 0.000 0.716 60 K HN 0.663 nan 8.250 nan 0.000 0.444 61 W N 1.685 122.896 121.300 -0.148 0.000 2.441 61 W HA -0.188 4.472 4.660 -0.000 0.000 0.302 61 W C 1.604 178.202 176.519 0.131 0.000 1.191 61 W CA 0.766 58.184 57.345 0.122 0.000 1.327 61 W CB -0.030 29.527 29.460 0.160 0.000 1.128 61 W HN 0.078 nan 8.180 nan 0.000 0.522 62 Q N 1.092 120.746 119.800 -0.242 0.000 2.291 62 Q HA -0.235 4.104 4.340 -0.000 0.000 0.206 62 Q C 1.885 177.786 176.000 -0.166 0.000 0.976 62 Q CA 2.074 57.697 55.803 -0.300 0.000 0.875 62 Q CB -0.267 28.401 28.738 -0.115 0.000 0.927 62 Q HN 0.369 nan 8.270 nan 0.000 0.450 63 E N -0.349 119.779 120.200 -0.120 0.000 2.046 63 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 63 E C 1.803 178.368 176.600 -0.057 0.000 0.982 63 E CA 1.187 57.538 56.400 -0.081 0.000 0.800 63 E CB -0.078 29.576 29.700 -0.077 0.000 0.756 63 E HN 0.389 nan 8.360 nan 0.000 0.449 64 Q N -0.353 119.445 119.800 -0.003 0.000 2.096 64 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 64 Q C 1.983 177.981 176.000 -0.003 0.000 0.982 64 Q CA 1.681 57.531 55.803 0.078 0.000 0.850 64 Q CB -0.488 28.429 28.738 0.298 0.000 0.901 64 Q HN 0.587 nan 8.270 nan 0.000 0.422 65 W N 1.206 122.233 121.300 -0.455 0.000 2.321 65 W HA -0.268 4.392 4.660 -0.000 0.000 0.306 65 W C 1.542 177.929 176.519 -0.221 0.000 1.217 65 W CA 1.090 58.156 57.345 -0.465 0.000 1.257 65 W CB 0.082 29.124 29.460 -0.696 0.000 1.145 65 W HN 0.092 nan 8.180 nan 0.000 0.509 66 K N 0.781 121.000 120.400 -0.302 0.000 2.026 66 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 66 K C 1.710 178.135 176.600 -0.292 0.000 1.048 66 K CA 1.647 57.720 56.287 -0.357 0.000 0.929 66 K CB -0.804 31.580 32.500 -0.194 0.000 0.713 66 K HN 0.288 nan 8.250 nan 0.000 0.439 67 K N 0.864 121.158 120.400 -0.175 0.000 2.442 67 K HA -0.094 4.226 4.320 -0.000 0.000 0.198 67 K C 1.403 177.928 176.600 -0.125 0.000 1.042 67 K CA 0.928 57.144 56.287 -0.118 0.000 0.958 67 K CB 0.127 32.597 32.500 -0.050 0.000 0.766 67 K HN 0.328 nan 8.250 nan 0.000 0.474 68 E N 0.037 120.130 120.200 -0.178 0.000 2.508 68 E HA -0.069 4.281 4.350 -0.000 0.000 0.217 68 E C 1.527 177.962 176.600 -0.275 0.000 0.896 68 E CA -0.062 56.257 56.400 -0.135 0.000 1.118 68 E CB 0.394 30.102 29.700 0.014 0.000 1.133 68 E HN 0.339 nan 8.360 nan 0.000 0.526 69 Q N 1.534 120.945 119.800 -0.650 0.000 2.364 69 Q HA -0.160 4.180 4.340 -0.000 0.000 0.209 69 Q C 2.065 177.823 176.000 -0.404 0.000 0.977 69 Q CA 1.337 56.599 55.803 -0.903 0.000 0.885 69 Q CB -0.873 26.899 28.738 -1.610 0.000 0.941 69 Q HN 0.324 nan 8.270 nan 0.000 0.464 70 I N -0.147 120.253 120.570 -0.284 0.000 2.335 70 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 70 I C 1.706 177.763 176.117 -0.100 0.000 1.129 70 I CA 1.219 62.420 61.300 -0.165 0.000 1.402 70 I CB -0.608 37.315 38.000 -0.129 0.000 1.069 70 I HN -0.066 nan 8.210 nan 0.000 0.424 71 K N 1.820 122.170 120.400 -0.082 0.000 2.286 71 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 71 K C 0.920 177.515 176.600 -0.008 0.000 1.045 71 K CA 1.167 57.436 56.287 -0.030 0.000 0.935 71 K CB -0.623 31.876 32.500 -0.002 0.000 0.737 71 K HN 0.566 nan 8.250 nan 0.000 0.460 72 A N 1.211 124.024 122.820 -0.012 0.000 2.276 72 A HA 0.341 4.661 4.320 -0.000 0.000 0.316 72 A C 0.590 178.179 177.584 0.008 0.000 1.229 72 A CA -0.573 51.484 52.037 0.033 0.000 0.851 72 A CB 1.004 20.071 19.000 0.111 0.000 1.165 72 A HN -0.012 nan 8.150 nan 0.000 0.513 73 K N 0.509 120.918 120.400 0.015 0.000 2.057 73 K HA 0.069 4.389 4.320 -0.000 0.000 0.209 73 K C 1.062 177.667 176.600 0.008 0.000 1.028 73 K CA 1.491 57.777 56.287 -0.001 0.000 0.950 73 K CB -0.211 32.285 32.500 -0.007 0.000 0.784 73 K HN 0.843 nan 8.250 nan 0.000 0.448 74 T N -0.481 114.085 114.554 0.020 0.000 2.918 74 T HA 0.080 4.430 4.350 -0.000 0.000 0.302 74 T C 0.618 175.357 174.700 0.066 0.000 1.045 74 T CA -0.331 61.776 62.100 0.012 0.000 1.114 74 T CB 0.922 69.795 68.868 0.009 0.000 0.965 74 T HN 0.086 nan 8.240 nan 0.000 0.540 75 N N 0.576 119.294 118.700 0.029 0.000 2.223 75 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 75 N C 1.980 177.690 175.510 0.334 0.000 1.016 75 N CA 0.914 54.048 53.050 0.141 0.000 0.863 75 N CB -0.279 38.248 38.487 0.067 0.000 0.983 75 N HN 0.701 nan 8.380 nan 0.000 0.429 76 R N 1.266 121.927 120.500 0.268 0.000 2.139 76 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 76 R C 1.233 177.874 176.300 0.568 0.000 1.145 76 R CA 1.443 57.849 56.100 0.510 0.000 0.976 76 R CB 0.026 30.544 30.300 0.365 0.000 0.866 76 R HN 0.398 nan 8.270 nan 0.000 0.449 77 E N -0.342 120.076 120.200 0.364 0.000 2.170 77 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 77 E C 1.808 178.647 176.600 0.398 0.000 0.981 77 E CA 0.479 57.074 56.400 0.326 0.000 0.830 77 E CB 0.213 30.006 29.700 0.155 0.000 0.775 77 E HN 0.224 nan 8.360 nan 0.000 0.470 78 K N 0.578 121.204 120.400 0.377 0.000 2.032 78 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 78 K C 2.019 178.927 176.600 0.513 0.000 1.048 78 K CA 0.987 57.546 56.287 0.453 0.000 0.927 78 K CB -0.407 32.315 32.500 0.368 0.000 0.712 78 K HN 0.105 nan 8.250 nan 0.000 0.441 79 F N 1.242 121.365 119.950 0.289 0.000 2.046 79 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 79 F C 2.204 178.156 175.800 0.253 0.000 1.123 79 F CA 1.490 59.592 58.000 0.171 0.000 1.199 79 F CB -0.826 38.248 39.000 0.122 0.000 0.972 79 F HN -0.011 nan 8.300 nan 0.000 0.474 80 Y N -0.409 120.031 120.300 0.233 0.000 2.114 80 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 80 Y C 2.369 178.317 175.900 0.080 0.000 1.165 80 Y CA 1.757 59.926 58.100 0.115 0.000 1.148 80 Y CB -0.914 37.656 38.460 0.183 0.000 0.972 80 Y HN 0.182 nan 8.280 nan 0.000 0.504 81 L N -1.094 120.347 121.223 0.364 0.000 2.083 81 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 81 L C 2.154 179.146 176.870 0.203 0.000 1.083 81 L CA 1.647 56.683 54.840 0.327 0.000 0.752 81 L CB -0.926 41.408 42.059 0.458 0.000 0.899 81 L HN 0.304 nan 8.230 nan 0.000 0.433 82 Y N 0.571 120.805 120.300 -0.110 0.000 2.114 82 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 82 Y C 2.328 178.042 175.900 -0.309 0.000 1.143 82 Y CA 2.373 60.102 58.100 -0.619 0.000 1.135 82 Y CB -0.427 37.484 38.460 -0.915 0.000 0.980 82 Y HN 0.391 nan 8.280 nan 0.000 0.499 83 N N -0.275 118.334 118.700 -0.150 0.000 2.166 83 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 83 N C 1.663 177.052 175.510 -0.202 0.000 1.019 83 N CA 1.261 54.198 53.050 -0.189 0.000 0.856 83 N CB -0.206 38.151 38.487 -0.218 0.000 0.993 83 N HN 0.506 nan 8.380 nan 0.000 0.426 84 E N 0.482 120.627 120.200 -0.092 0.000 2.047 84 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 84 E C 1.703 178.240 176.600 -0.105 0.000 0.987 84 E CA 0.709 57.077 56.400 -0.053 0.000 0.799 84 E CB 0.084 29.813 29.700 0.048 0.000 0.752 84 E HN 0.156 nan 8.360 nan 0.000 0.449 85 L N 0.743 121.921 121.223 -0.075 0.000 2.083 85 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 85 L C 2.282 179.000 176.870 -0.253 0.000 1.083 85 L CA 1.474 56.302 54.840 -0.020 0.000 0.752 85 L CB -0.780 41.406 42.059 0.211 0.000 0.899 85 L HN -0.003 nan 8.230 nan 0.000 0.433 86 S N -0.618 114.762 115.700 -0.535 0.000 2.402 86 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 86 S C 1.991 176.027 174.600 -0.940 0.000 1.030 86 S CA 1.109 58.661 58.200 -1.080 0.000 1.003 86 S CB -0.307 62.197 63.200 -1.160 0.000 0.813 86 S HN 0.361 nan 8.310 nan 0.000 0.477 87 L N 0.890 121.782 121.223 -0.553 0.000 2.156 87 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 87 L C 2.655 179.357 176.870 -0.279 0.000 1.095 87 L CA 1.494 56.099 54.840 -0.391 0.000 0.770 87 L CB -0.501 41.415 42.059 -0.238 0.000 0.914 87 L HN 0.485 nan 8.230 nan 0.000 0.439 88 T N -5.602 108.818 114.554 -0.224 0.000 3.014 88 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 88 T C 0.946 175.566 174.700 -0.134 0.000 1.060 88 T CA -0.124 61.897 62.100 -0.131 0.000 1.040 88 T CB -0.281 68.550 68.868 -0.061 0.000 0.971 88 T HN 0.047 nan 8.240 nan 0.000 0.497 89 T N 3.499 117.942 114.554 -0.185 0.000 2.734 89 T HA 0.124 4.474 4.350 -0.000 0.000 0.314 89 T C 0.998 175.574 174.700 -0.206 0.000 1.057 89 T CA -0.068 61.942 62.100 -0.150 0.000 1.047 89 T CB 0.530 69.310 68.868 -0.147 0.000 0.991 89 T HN 0.539 nan 8.240 nan 0.000 0.540 90 E N -0.431 119.574 120.200 -0.326 0.000 2.660 90 E HA 0.056 4.405 4.350 -0.000 0.000 0.216 90 E C -0.905 175.529 176.600 -0.277 0.000 0.986 90 E CA -0.229 55.975 56.400 -0.326 0.000 1.037 90 E CB 0.116 29.581 29.700 -0.390 0.000 1.041 90 E HN 0.786 nan 8.360 nan 0.000 0.480 91 Y N -0.061 120.289 120.300 0.083 0.000 2.377 91 Y HA 0.256 4.806 4.550 -0.000 0.000 0.339 91 Y C 0.602 176.557 175.900 0.091 0.000 1.011 91 Y CA -1.190 56.992 58.100 0.136 0.000 1.093 91 Y CB 1.159 39.794 38.460 0.291 0.000 1.201 91 Y HN 0.029 nan 8.280 nan 0.000 0.455 92 Y N 0.844 121.204 120.300 0.101 0.000 2.843 92 Y HA -0.578 3.972 4.550 -0.000 0.000 0.492 92 Y C 1.147 176.906 175.900 -0.234 0.000 1.055 92 Y CA 2.182 60.210 58.100 -0.119 0.000 2.997 92 Y CB -1.439 36.901 38.460 -0.200 0.000 0.837 92 Y HN 0.714 nan 8.280 nan 0.000 0.553 93 Y N -0.108 120.008 120.300 -0.308 0.000 2.274 93 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 93 Y C -0.646 175.029 175.900 -0.375 0.000 1.145 93 Y CA 1.647 59.494 58.100 -0.423 0.000 1.203 93 Y CB -1.491 36.711 38.460 -0.429 0.000 0.984 93 Y HN 0.252 nan 8.280 nan 0.000 0.533 94 P HA -0.065 nan 4.420 nan 0.000 0.239 94 P C 0.684 177.925 177.300 -0.098 0.000 1.184 94 P CA 1.316 64.344 63.100 -0.121 0.000 0.760 94 P CB -0.008 31.659 31.700 -0.054 0.000 0.884 95 L N -1.807 119.305 121.223 -0.184 0.000 2.664 95 L HA 0.088 4.428 4.340 -0.000 0.000 0.233 95 L C 1.926 178.681 176.870 -0.191 0.000 1.113 95 L CA 0.030 54.785 54.840 -0.142 0.000 0.896 95 L CB -0.214 41.733 42.059 -0.187 0.000 1.163 95 L HN -0.185 nan 8.230 nan 0.000 0.497 96 Q N 0.409 120.034 119.800 -0.292 0.000 2.173 96 Q HA -0.258 4.082 4.340 -0.000 0.000 0.208 96 Q C 1.578 177.506 176.000 -0.121 0.000 0.989 96 Q CA 1.707 57.353 55.803 -0.262 0.000 0.872 96 Q CB -0.548 28.034 28.738 -0.260 0.000 0.909 96 Q HN 0.605 nan 8.270 nan 0.000 0.420 97 N N -0.263 118.396 118.700 -0.070 0.000 2.006 97 N HA -0.173 4.567 4.740 -0.000 0.000 0.196 97 N C 1.702 177.231 175.510 0.032 0.000 1.057 97 N CA 1.210 54.260 53.050 -0.000 0.000 0.853 97 N CB -0.150 38.356 38.487 0.031 0.000 1.051 97 N HN 0.287 nan 8.380 nan 0.000 0.423 98 A N 1.240 124.094 122.820 0.057 0.000 1.958 98 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 98 A C 2.099 179.671 177.584 -0.021 0.000 1.178 98 A CA 1.345 53.408 52.037 0.043 0.000 0.642 98 A CB -0.873 18.190 19.000 0.105 0.000 0.816 98 A HN 0.314 nan 8.150 nan 0.000 0.453 99 I N -0.511 120.117 120.570 0.097 0.000 2.142 99 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 99 I C 2.338 178.556 176.117 0.169 0.000 1.078 99 I CA 1.582 62.970 61.300 0.147 0.000 1.343 99 I CB -0.453 37.555 38.000 0.014 0.000 1.046 99 I HN 0.332 nan 8.210 nan 0.000 0.405 100 I N 0.664 121.285 120.570 0.084 0.000 2.113 100 I HA -0.383 3.787 4.170 -0.000 0.000 0.242 100 I C 2.617 178.781 176.117 0.078 0.000 1.064 100 I CA 1.832 63.176 61.300 0.075 0.000 1.320 100 I CB -0.572 37.457 38.000 0.048 0.000 1.028 100 I HN 0.302 nan 8.210 nan 0.000 0.406 101 E N 0.734 120.969 120.200 0.058 0.000 2.049 101 E HA -0.302 4.048 4.350 -0.000 0.000 0.198 101 E C 2.162 178.783 176.600 0.035 0.000 1.007 101 E CA 1.864 58.299 56.400 0.059 0.000 0.809 101 E CB -0.233 29.535 29.700 0.113 0.000 0.749 101 E HN 0.447 nan 8.360 nan 0.000 0.450 102 F N -0.224 119.562 119.950 -0.273 0.000 2.250 102 F HA -0.218 4.309 4.527 -0.000 0.000 0.301 102 F C 1.674 177.379 175.800 -0.160 0.000 1.077 102 F CA 1.176 58.900 58.000 -0.461 0.000 1.348 102 F CB -0.182 38.197 39.000 -1.036 0.000 1.040 102 F HN 0.101 nan 8.300 nan 0.000 0.509 103 Y N 0.550 120.788 120.300 -0.103 0.000 2.583 103 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 103 Y C 2.055 177.601 175.900 -0.589 0.000 1.157 103 Y CA 1.227 59.196 58.100 -0.218 0.000 1.315 103 Y CB -0.436 37.971 38.460 -0.088 0.000 1.021 103 Y HN 0.193 nan 8.280 nan 0.000 0.536 104 T N -4.224 110.106 114.554 -0.373 0.000 3.248 104 T HA 0.328 4.678 4.350 -0.000 0.000 0.271 104 T C 0.590 175.120 174.700 -0.283 0.000 1.005 104 T CA 0.026 61.779 62.100 -0.579 0.000 0.902 104 T CB 0.157 68.867 68.868 -0.264 0.000 1.102 104 T HN 0.326 nan 8.240 nan 0.000 0.548 105 E N -0.234 119.873 120.200 -0.155 0.000 3.935 105 E HA 0.186 4.536 4.350 -0.000 0.000 0.244 105 E C -0.451 176.068 176.600 -0.136 0.000 1.295 105 E CA -0.266 56.062 56.400 -0.119 0.000 1.728 105 E CB 0.226 29.730 29.700 -0.327 0.000 1.750 105 E HN 0.397 nan 8.360 nan 0.000 0.721 106 Y N 1.806 121.931 120.300 -0.292 0.000 2.873 106 Y HA 0.062 4.612 4.550 -0.000 0.000 0.375 106 Y C 0.285 175.990 175.900 -0.325 0.000 1.070 106 Y CA -0.095 57.787 58.100 -0.363 0.000 1.644 106 Y CB -0.412 37.721 38.460 -0.545 0.000 1.495 106 Y HN 0.320 nan 8.280 nan 0.000 0.494 107 Y N -2.378 117.759 120.300 -0.272 0.000 2.607 107 Y HA 0.436 4.986 4.550 -0.000 0.000 0.266 107 Y C 0.790 176.652 175.900 -0.065 0.000 1.178 107 Y CA -1.530 56.466 58.100 -0.174 0.000 1.226 107 Y CB -0.567 37.845 38.460 -0.080 0.000 1.144 107 Y HN -0.012 nan 8.280 nan 0.000 0.528 108 K N 0.279 120.493 120.400 -0.309 0.000 2.262 108 K HA 0.103 4.423 4.320 -0.000 0.000 0.200 108 K C 0.970 177.499 176.600 -0.117 0.000 1.058 108 K CA 0.793 56.896 56.287 -0.306 0.000 0.974 108 K CB -0.132 32.168 32.500 -0.333 0.000 0.910 108 K HN 0.349 nan 8.250 nan 0.000 0.484 109 T N -0.279 114.247 114.554 -0.046 0.000 2.724 109 T HA 0.004 4.354 4.350 -0.000 0.000 0.324 109 T C 0.643 175.349 174.700 0.010 0.000 1.071 109 T CA 0.298 62.403 62.100 0.007 0.000 1.061 109 T CB 0.653 69.561 68.868 0.067 0.000 0.990 109 T HN 0.192 nan 8.240 nan 0.000 0.543 110 N N -0.809 117.902 118.700 0.019 0.000 2.474 110 N HA 0.051 4.790 4.740 -0.000 0.000 0.224 110 N C 1.838 177.363 175.510 0.026 0.000 1.092 110 N CA 0.286 53.348 53.050 0.020 0.000 0.844 110 N CB 0.123 38.617 38.487 0.011 0.000 1.381 110 N HN 0.600 nan 8.380 nan 0.000 0.458 111 S N 0.951 116.666 115.700 0.026 0.000 2.493 111 S HA -0.008 4.462 4.470 -0.000 0.000 0.243 111 S C 1.584 176.199 174.600 0.026 0.000 0.991 111 S CA 0.695 58.907 58.200 0.021 0.000 0.957 111 S CB -0.102 63.109 63.200 0.019 0.000 0.756 111 S HN 0.312 nan 8.310 nan 0.000 0.521 112 I N 0.513 121.109 120.570 0.043 0.000 3.081 112 I HA 0.079 4.249 4.170 -0.000 0.000 0.274 112 I C 1.668 177.816 176.117 0.051 0.000 1.178 112 I CA 0.340 61.675 61.300 0.057 0.000 1.460 112 I CB -0.220 37.846 38.000 0.109 0.000 1.137 112 I HN 0.199 nan 8.210 nan 0.000 0.443 113 N N 1.533 120.263 118.700 0.050 0.000 2.696 113 N HA -0.193 4.547 4.740 -0.000 0.000 0.196 113 N C 1.440 176.972 175.510 0.037 0.000 1.220 113 N CA 0.693 53.773 53.050 0.049 0.000 0.940 113 N CB 0.021 38.539 38.487 0.052 0.000 0.999 113 N HN 0.468 nan 8.380 nan 0.000 0.447 114 E N 0.992 121.206 120.200 0.024 0.000 2.038 114 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 114 E C 1.443 178.045 176.600 0.003 0.000 0.967 114 E CA 0.670 57.077 56.400 0.012 0.000 0.816 114 E CB 0.195 29.897 29.700 0.003 0.000 0.784 114 E HN 0.225 nan 8.360 nan 0.000 0.456 115 K N 0.561 120.957 120.400 -0.006 0.000 2.097 115 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 115 K C 2.159 178.744 176.600 -0.025 0.000 1.049 115 K CA 0.972 57.245 56.287 -0.024 0.000 0.933 115 K CB -0.399 32.081 32.500 -0.034 0.000 0.717 115 K HN 0.125 nan 8.250 nan 0.000 0.442 116 M N 2.477 122.073 119.600 -0.006 0.000 2.286 116 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 116 M C 1.463 177.781 176.300 0.029 0.000 1.071 116 M CA 1.906 57.210 55.300 0.007 0.000 1.091 116 M CB -0.984 31.640 32.600 0.039 0.000 1.260 116 M HN -0.001 nan 8.290 nan 0.000 0.442 117 N N 0.020 118.750 118.700 0.050 0.000 2.192 117 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 117 N C 1.490 177.023 175.510 0.037 0.000 1.013 117 N CA 1.297 54.382 53.050 0.058 0.000 0.863 117 N CB -0.191 38.331 38.487 0.058 0.000 0.990 117 N HN 0.353 nan 8.380 nan 0.000 0.430 118 K N 0.537 120.946 120.400 0.015 0.000 2.032 118 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 118 K C 2.023 178.622 176.600 -0.002 0.000 1.048 118 K CA 0.774 57.062 56.287 0.002 0.000 0.927 118 K CB -0.707 31.784 32.500 -0.015 0.000 0.712 118 K HN 0.333 nan 8.250 nan 0.000 0.441 119 L N 1.274 122.487 121.223 -0.016 0.000 2.141 119 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 119 L C 2.207 179.079 176.870 0.003 0.000 1.094 119 L CA 1.367 56.185 54.840 -0.037 0.000 0.763 119 L CB -0.134 41.882 42.059 -0.072 0.000 0.908 119 L HN 0.149 nan 8.230 nan 0.000 0.437 120 E N -0.060 120.164 120.200 0.039 0.000 2.516 120 E HA -0.157 4.193 4.350 -0.000 0.000 0.199 120 E C 1.018 177.716 176.600 0.163 0.000 1.069 120 E CA 0.365 56.819 56.400 0.089 0.000 0.876 120 E CB 0.120 29.872 29.700 0.088 0.000 0.843 120 E HN 0.669 nan 8.360 nan 0.000 0.530 121 N N 0.625 119.387 118.700 0.105 0.000 2.278 121 N HA -0.038 4.701 4.740 -0.000 0.000 0.181 121 N C 1.483 177.054 175.510 0.102 0.000 1.023 121 N CA 0.598 53.706 53.050 0.096 0.000 0.862 121 N CB -0.105 38.409 38.487 0.044 0.000 1.003 121 N HN 0.134 nan 8.380 nan 0.000 0.431 122 K N 0.283 120.723 120.400 0.067 0.000 2.280 122 K HA -0.154 4.166 4.320 -0.000 0.000 0.202 122 K C 1.758 178.422 176.600 0.107 0.000 1.047 122 K CA 0.736 57.052 56.287 0.049 0.000 0.942 122 K CB -0.188 32.306 32.500 -0.010 0.000 0.739 122 K HN 0.215 nan 8.250 nan 0.000 0.457 123 Y N 2.145 122.446 120.300 0.001 0.000 2.163 123 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 123 Y C 1.915 177.925 175.900 0.183 0.000 1.136 123 Y CA 1.482 59.618 58.100 0.060 0.000 1.147 123 Y CB -0.032 38.457 38.460 0.049 0.000 0.987 123 Y HN 0.063 nan 8.280 nan 0.000 0.509 124 I N -2.303 118.386 120.570 0.198 0.000 3.783 124 I HA 0.146 4.316 4.170 -0.000 0.000 0.310 124 I C 1.641 177.883 176.117 0.209 0.000 1.274 124 I CA 1.050 62.459 61.300 0.183 0.000 1.294 124 I CB -0.454 37.675 38.000 0.214 0.000 1.051 124 I HN 0.030 nan 8.210 nan 0.000 0.435 125 D N 2.145 122.628 120.400 0.138 0.000 2.104 125 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 125 D C 2.294 178.643 176.300 0.083 0.000 0.994 125 D CA 2.101 56.172 54.000 0.118 0.000 0.830 125 D CB -0.023 40.812 40.800 0.058 0.000 0.959 125 D HN 0.428 nan 8.370 nan 0.000 0.452 126 A N -0.710 122.070 122.820 -0.067 0.000 1.927 126 A HA -0.248 4.071 4.320 -0.000 0.000 0.220 126 A C 2.167 179.522 177.584 -0.381 0.000 1.185 126 A CA 1.836 53.702 52.037 -0.286 0.000 0.639 126 A CB -1.367 17.187 19.000 -0.744 0.000 0.820 126 A HN 0.498 nan 8.150 nan 0.000 0.451 127 Y N -1.717 118.445 120.300 -0.229 0.000 2.373 127 Y HA -0.122 4.428 4.550 -0.000 0.000 0.293 127 Y C 2.495 178.445 175.900 0.083 0.000 1.129 127 Y CA 1.276 59.278 58.100 -0.163 0.000 1.226 127 Y CB -0.403 38.053 38.460 -0.006 0.000 1.000 127 Y HN 0.530 nan 8.280 nan 0.000 0.549 128 H N -0.286 118.921 119.070 0.228 0.000 2.326 128 H HA -0.120 4.436 4.556 -0.000 0.000 0.301 128 H C 2.169 177.612 175.328 0.192 0.000 1.081 128 H CA 1.931 58.122 56.048 0.238 0.000 1.334 128 H CB -0.142 29.715 29.762 0.160 0.000 1.385 128 H HN 0.173 nan 8.280 nan 0.000 0.504 129 V N 1.537 121.610 119.914 0.266 0.000 2.233 129 V HA -0.283 3.836 4.120 -0.000 0.000 0.247 129 V C 2.925 179.111 176.094 0.155 0.000 1.050 129 V CA 2.009 64.425 62.300 0.193 0.000 1.010 129 V CB -0.720 31.183 31.823 0.133 0.000 0.637 129 V HN 0.319 nan 8.190 nan 0.000 0.444 130 I N -0.790 119.834 120.570 0.091 0.000 2.113 130 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 130 I C 2.383 178.643 176.117 0.238 0.000 1.064 130 I CA 2.041 63.395 61.300 0.091 0.000 1.320 130 I CB -0.523 37.432 38.000 -0.074 0.000 1.028 130 I HN 0.203 nan 8.210 nan 0.000 0.406 131 F N 0.815 120.920 119.950 0.259 0.000 2.186 131 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 131 F C 2.537 178.538 175.800 0.335 0.000 1.090 131 F CA 1.375 59.536 58.000 0.268 0.000 1.307 131 F CB -0.692 38.285 39.000 -0.038 0.000 1.019 131 F HN -0.061 nan 8.300 nan 0.000 0.489 132 K N 0.425 121.015 120.400 0.316 0.000 2.001 132 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 132 K C 1.982 178.697 176.600 0.192 0.000 1.048 132 K CA 1.570 57.974 56.287 0.194 0.000 0.932 132 K CB -0.225 32.347 32.500 0.120 0.000 0.715 132 K HN 0.180 nan 8.250 nan 0.000 0.437 133 E N -0.909 119.393 120.200 0.169 0.000 2.331 133 E HA -0.146 4.204 4.350 -0.000 0.000 0.199 133 E C 1.623 178.241 176.600 0.029 0.000 1.008 133 E CA 0.833 57.287 56.400 0.090 0.000 0.843 133 E CB 0.001 29.747 29.700 0.077 0.000 0.761 133 E HN 0.515 nan 8.360 nan 0.000 0.507 134 G N 0.361 109.227 108.800 0.110 0.000 2.551 134 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 134 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 134 G C 1.406 176.119 174.900 -0.312 0.000 1.137 134 G CA 0.020 44.940 45.100 -0.300 0.000 0.798 134 G HN 0.114 nan 8.290 nan 0.000 0.536 135 N N 0.159 118.904 118.700 0.075 0.000 2.354 135 N HA 0.006 4.746 4.740 -0.000 0.000 0.179 135 N C 2.013 177.516 175.510 -0.011 0.000 1.021 135 N CA 0.426 53.521 53.050 0.075 0.000 0.887 135 N CB -0.029 38.545 38.487 0.144 0.000 0.974 135 N HN 0.174 nan 8.380 nan 0.000 0.437 136 L N 1.039 122.250 121.223 -0.018 0.000 2.007 136 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 136 L C 1.709 178.536 176.870 -0.071 0.000 1.073 136 L CA 1.196 56.019 54.840 -0.029 0.000 0.744 136 L CB -1.010 41.041 42.059 -0.013 0.000 0.898 136 L HN 0.092 nan 8.230 nan 0.000 0.435 137 N N 0.415 119.046 118.700 -0.116 0.000 2.666 137 N HA -0.068 4.671 4.740 -0.000 0.000 0.194 137 N C 1.228 176.633 175.510 -0.175 0.000 1.220 137 N CA 0.829 53.793 53.050 -0.143 0.000 0.928 137 N CB -0.276 38.107 38.487 -0.174 0.000 0.997 137 N HN 0.400 nan 8.380 nan 0.000 0.447 138 G N 0.224 108.922 108.800 -0.171 0.000 2.233 138 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.270 138 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.270 138 G C 0.786 175.552 174.900 -0.222 0.000 1.011 138 G CA 0.691 45.702 45.100 -0.148 0.000 0.762 138 G HN 0.576 nan 8.290 nan 0.000 0.511 139 E N -1.818 118.113 120.200 -0.449 0.000 2.265 139 E HA 0.057 4.407 4.350 -0.000 0.000 0.196 139 E C 1.026 177.399 176.600 -0.379 0.000 0.996 139 E CA 1.465 57.517 56.400 -0.580 0.000 0.832 139 E CB 0.022 29.065 29.700 -1.095 0.000 0.756 139 E HN 0.922 nan 8.360 nan 0.000 0.491 140 W N -2.417 118.886 121.300 0.005 0.000 2.799 140 W HA 0.488 5.148 4.660 -0.000 0.000 0.416 140 W C -1.265 175.238 176.519 -0.027 0.000 1.108 140 W CA -0.994 56.339 57.345 -0.019 0.000 1.169 140 W CB 0.528 29.970 29.460 -0.030 0.000 1.471 140 W HN -0.463 nan 8.180 nan 0.000 0.586 141 S N 1.592 117.478 115.700 0.309 0.000 2.746 141 S HA 0.580 5.050 4.470 -0.000 0.000 0.273 141 S C -1.417 173.225 174.600 0.071 0.000 1.172 141 S CA -0.522 57.777 58.200 0.165 0.000 1.116 141 S CB -0.146 63.099 63.200 0.074 0.000 1.057 141 S HN 0.337 nan 8.310 nan 0.000 0.483 142 I N 4.511 125.114 120.570 0.055 0.000 2.355 142 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 142 I C 0.347 176.429 176.117 -0.058 0.000 0.999 142 I CA -0.858 60.388 61.300 -0.091 0.000 1.163 142 I CB 0.906 38.761 38.000 -0.242 0.000 1.316 142 I HN 0.644 nan 8.210 nan 0.000 0.454 143 N N 3.595 122.257 118.700 -0.063 0.000 2.455 143 N HA 0.180 4.920 4.740 -0.000 0.000 0.258 143 N C -0.703 174.779 175.510 -0.047 0.000 1.158 143 N CA -0.442 52.586 53.050 -0.037 0.000 0.893 143 N CB 0.049 38.522 38.487 -0.025 0.000 1.173 143 N HN 0.487 nan 8.380 nan 0.000 0.503 144 D N -2.232 118.122 120.400 -0.077 0.000 3.868 144 D HA -0.010 4.630 4.640 -0.000 0.000 0.283 144 D C 0.567 176.805 176.300 -0.105 0.000 1.439 144 D CA -0.505 53.453 54.000 -0.070 0.000 0.760 144 D CB -0.762 39.993 40.800 -0.075 0.000 1.335 144 D HN -0.015 nan 8.370 nan 0.000 0.737 145 V N 0.849 120.695 119.914 -0.114 0.000 2.277 145 V HA -0.386 3.734 4.120 -0.000 0.000 0.253 145 V C 2.135 178.180 176.094 -0.082 0.000 1.067 145 V CA 2.310 64.505 62.300 -0.174 0.000 1.047 145 V CB -0.522 31.152 31.823 -0.248 0.000 0.649 145 V HN 0.440 nan 8.190 nan 0.000 0.447 146 N N 0.386 119.113 118.700 0.044 0.000 2.104 146 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 146 N C 1.901 177.455 175.510 0.073 0.000 1.024 146 N CA 1.827 54.965 53.050 0.146 0.000 0.853 146 N CB -0.418 38.161 38.487 0.154 0.000 1.008 146 N HN 0.558 nan 8.380 nan 0.000 0.424 147 A N 1.320 124.147 122.820 0.012 0.000 1.841 147 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 147 A C 2.597 180.165 177.584 -0.027 0.000 1.195 147 A CA 1.396 53.430 52.037 -0.004 0.000 0.611 147 A CB -0.985 17.999 19.000 -0.026 0.000 0.835 147 A HN 0.082 nan 8.150 nan 0.000 0.443 148 V N 0.253 120.098 119.914 -0.114 0.000 2.380 148 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 148 V C 2.813 178.856 176.094 -0.086 0.000 1.063 148 V CA 2.357 64.551 62.300 -0.176 0.000 1.055 148 V CB -0.880 30.616 31.823 -0.544 0.000 0.657 148 V HN 0.569 nan 8.190 nan 0.000 0.455 149 S N -0.814 114.879 115.700 -0.011 0.000 2.348 149 S HA -0.259 4.211 4.470 -0.000 0.000 0.221 149 S C 2.047 176.668 174.600 0.035 0.000 1.033 149 S CA 1.863 60.184 58.200 0.200 0.000 1.010 149 S CB -0.289 63.088 63.200 0.295 0.000 0.891 149 S HN 0.556 nan 8.310 nan 0.000 0.442 150 K N 0.660 121.091 120.400 0.053 0.000 2.032 150 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 150 K C 1.976 178.566 176.600 -0.016 0.000 1.048 150 K CA 1.281 57.595 56.287 0.044 0.000 0.927 150 K CB -0.332 32.215 32.500 0.078 0.000 0.712 150 K HN 0.298 nan 8.250 nan 0.000 0.441 151 I N 0.659 121.225 120.570 -0.007 0.000 2.091 151 I HA -0.355 3.815 4.170 -0.000 0.000 0.239 151 I C 2.461 178.499 176.117 -0.131 0.000 1.061 151 I CA 1.556 62.855 61.300 -0.002 0.000 1.317 151 I CB -0.495 37.569 38.000 0.107 0.000 1.031 151 I HN 0.222 nan 8.210 nan 0.000 0.401 152 A N 0.678 123.339 122.820 -0.265 0.000 1.883 152 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 152 A C 2.563 179.757 177.584 -0.649 0.000 1.186 152 A CA 2.133 53.838 52.037 -0.555 0.000 0.624 152 A CB -1.088 17.633 19.000 -0.464 0.000 0.822 152 A HN 0.464 nan 8.150 nan 0.000 0.444 153 A N 0.291 122.609 122.820 -0.835 0.000 1.873 153 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 153 A C 1.940 179.393 177.584 -0.218 0.000 1.193 153 A CA 2.029 53.668 52.037 -0.664 0.000 0.629 153 A CB -1.073 17.572 19.000 -0.590 0.000 0.826 153 A HN 0.745 nan 8.150 nan 0.000 0.447 154 N N -0.181 118.481 118.700 -0.063 0.000 2.120 154 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 154 N C 2.014 177.484 175.510 -0.067 0.000 1.024 154 N CA 0.943 54.020 53.050 0.044 0.000 0.852 154 N CB -0.267 38.259 38.487 0.065 0.000 1.003 154 N HN 0.520 nan 8.380 nan 0.000 0.424 155 A N 1.015 123.736 122.820 -0.164 0.000 1.865 155 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 155 A C 2.440 179.774 177.584 -0.416 0.000 1.191 155 A CA 1.328 53.201 52.037 -0.273 0.000 0.623 155 A CB -0.959 17.852 19.000 -0.315 0.000 0.826 155 A HN 0.098 nan 8.150 nan 0.000 0.444 156 V N 0.797 120.460 119.914 -0.417 0.000 2.287 156 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 156 V C 2.389 178.350 176.094 -0.222 0.000 1.053 156 V CA 2.322 64.404 62.300 -0.362 0.000 1.027 156 V CB -1.083 30.638 31.823 -0.169 0.000 0.646 156 V HN 0.775 nan 8.190 nan 0.000 0.447 157 N N -0.067 118.599 118.700 -0.057 0.000 2.205 157 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 157 N C 1.887 177.288 175.510 -0.182 0.000 1.015 157 N CA 1.206 54.280 53.050 0.040 0.000 0.862 157 N CB -0.217 38.405 38.487 0.225 0.000 0.986 157 N HN 0.526 nan 8.380 nan 0.000 0.429 158 G N 1.507 110.196 108.800 -0.185 0.000 2.421 158 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 158 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 158 G C 1.449 176.211 174.900 -0.230 0.000 1.171 158 G CA 0.483 45.463 45.100 -0.199 0.000 0.775 158 G HN 0.222 nan 8.290 nan 0.000 0.543 159 I N 1.009 121.446 120.570 -0.221 0.000 2.226 159 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 159 I C 2.942 178.930 176.117 -0.215 0.000 1.100 159 I CA 0.636 61.819 61.300 -0.196 0.000 1.374 159 I CB -1.396 36.442 38.000 -0.270 0.000 1.057 159 I HN 0.033 nan 8.210 nan 0.000 0.413 160 V N 0.950 120.689 119.914 -0.292 0.000 2.261 160 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 160 V C 2.620 178.533 176.094 -0.301 0.000 1.047 160 V CA 2.403 64.505 62.300 -0.330 0.000 1.015 160 V CB -1.074 30.457 31.823 -0.486 0.000 0.642 160 V HN 0.424 nan 8.190 nan 0.000 0.446 161 T N 0.301 114.618 114.554 -0.395 0.000 2.737 161 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 161 T C 1.099 175.562 174.700 -0.396 0.000 1.038 161 T CA 1.432 63.236 62.100 -0.493 0.000 1.144 161 T CB -0.352 68.040 68.868 -0.793 0.000 0.866 161 T HN 0.369 nan 8.240 nan 0.000 0.434 162 F N 2.212 122.141 119.950 -0.035 0.000 2.757 162 F HA 0.301 4.828 4.527 -0.000 0.000 0.292 162 F C 1.641 177.432 175.800 -0.015 0.000 1.204 162 F CA -0.431 57.556 58.000 -0.022 0.000 1.417 162 F CB -0.959 38.021 39.000 -0.034 0.000 1.001 162 F HN 0.225 nan 8.300 nan 0.000 0.508 163 T N -6.296 108.315 114.554 0.096 0.000 3.252 163 T HA 0.077 4.427 4.350 -0.000 0.000 0.295 163 T C 0.305 175.054 174.700 0.082 0.000 0.897 163 T CA -0.113 62.029 62.100 0.070 0.000 0.905 163 T CB -0.748 68.136 68.868 0.025 0.000 1.202 163 T HN 0.064 nan 8.240 nan 0.000 0.592 164 H N 3.236 122.282 119.070 -0.041 0.000 3.629 164 H HA 0.393 4.948 4.556 -0.000 0.000 0.245 164 H C 0.737 176.052 175.328 -0.022 0.000 1.599 164 H CA 0.859 56.878 56.048 -0.049 0.000 1.557 164 H CB -0.248 29.473 29.762 -0.069 0.000 1.823 164 H HN 0.752 nan 8.280 nan 0.000 0.614 165 E N 0.215 120.356 120.200 -0.098 0.000 1.415 165 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 165 E C -0.318 176.242 176.600 -0.065 0.000 0.840 165 E CA -0.158 56.177 56.400 -0.109 0.000 1.019 165 E CB -0.527 29.146 29.700 -0.046 0.000 4.171 165 E HN 0.581 nan 8.360 nan 0.000 0.637 166 Q N 1.076 120.855 119.800 -0.035 0.000 2.241 166 Q HA 0.410 4.750 4.340 -0.000 0.000 0.262 166 Q C -0.253 175.733 176.000 -0.023 0.000 1.014 166 Q CA -0.924 54.867 55.803 -0.021 0.000 0.885 166 Q CB 0.982 29.718 28.738 -0.002 0.000 1.311 166 Q HN 0.133 nan 8.270 nan 0.000 0.461 167 N N 0.390 119.081 118.700 -0.016 0.000 2.142 167 N HA -0.177 4.563 4.740 -0.000 0.000 0.282 167 N C 0.649 176.154 175.510 -0.008 0.000 1.342 167 N CA -0.279 52.763 53.050 -0.013 0.000 0.831 167 N CB 0.345 38.829 38.487 -0.006 0.000 1.083 167 N HN 0.672 nan 8.380 nan 0.000 0.492 168 I N 4.517 125.080 120.570 -0.011 0.000 2.530 168 I HA -0.290 3.880 4.170 -0.000 0.000 0.257 168 I C 1.594 177.709 176.117 -0.003 0.000 1.179 168 I CA 1.344 62.641 61.300 -0.005 0.000 1.440 168 I CB -0.240 37.756 38.000 -0.006 0.000 1.087 168 I HN 0.662 nan 8.210 nan 0.000 0.440 169 N N 0.255 118.955 118.700 -0.000 0.000 2.135 169 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 169 N C 1.850 177.366 175.510 0.011 0.000 1.027 169 N CA 1.374 54.428 53.050 0.006 0.000 0.849 169 N CB -0.362 38.129 38.487 0.007 0.000 1.002 169 N HN 0.543 nan 8.380 nan 0.000 0.425 170 E N 1.529 121.734 120.200 0.010 0.000 2.085 170 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 170 E C 1.765 178.374 176.600 0.015 0.000 0.994 170 E CA 0.803 57.212 56.400 0.015 0.000 0.801 170 E CB 0.196 29.904 29.700 0.013 0.000 0.743 170 E HN 0.212 nan 8.360 nan 0.000 0.453 171 R N 0.344 120.847 120.500 0.005 0.000 2.115 171 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 171 R C 2.549 178.845 176.300 -0.006 0.000 1.133 171 R CA 1.595 57.691 56.100 -0.007 0.000 0.935 171 R CB -1.058 29.231 30.300 -0.018 0.000 0.853 171 R HN 0.355 nan 8.270 nan 0.000 0.433 172 I N 1.048 121.617 120.570 -0.001 0.000 2.163 172 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 172 I C 2.800 178.943 176.117 0.043 0.000 1.085 172 I CA 1.386 62.693 61.300 0.012 0.000 1.347 172 I CB -0.355 37.655 38.000 0.015 0.000 1.044 172 I HN 0.209 nan 8.210 nan 0.000 0.408 173 K N 1.101 121.527 120.400 0.044 0.000 2.020 173 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 173 K C 2.208 178.854 176.600 0.078 0.000 1.050 173 K CA 1.675 57.999 56.287 0.062 0.000 0.929 173 K CB -0.218 32.311 32.500 0.049 0.000 0.714 173 K HN 0.242 nan 8.250 nan 0.000 0.443 174 L N 0.314 121.574 121.223 0.062 0.000 2.012 174 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 174 L C 2.714 179.647 176.870 0.105 0.000 1.073 174 L CA 1.142 56.026 54.840 0.075 0.000 0.748 174 L CB -0.378 41.707 42.059 0.044 0.000 0.891 174 L HN 0.331 nan 8.230 nan 0.000 0.431 175 M N 0.270 119.910 119.600 0.066 0.000 2.080 175 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 175 M C 1.982 178.378 176.300 0.160 0.000 1.068 175 M CA 1.835 57.178 55.300 0.072 0.000 1.109 175 M CB -0.649 31.944 32.600 -0.011 0.000 1.342 175 M HN 0.176 nan 8.290 nan 0.000 0.405 176 N N -0.146 118.651 118.700 0.162 0.000 2.188 176 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 176 N C 1.667 177.317 175.510 0.234 0.000 1.018 176 N CA 1.200 54.399 53.050 0.249 0.000 0.858 176 N CB -0.422 38.231 38.487 0.276 0.000 0.989 176 N HN 0.293 nan 8.380 nan 0.000 0.426 177 K N 1.009 121.524 120.400 0.191 0.000 2.209 177 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 177 K C 1.725 178.421 176.600 0.160 0.000 1.048 177 K CA 0.623 57.011 56.287 0.167 0.000 0.940 177 K CB -0.512 32.071 32.500 0.139 0.000 0.729 177 K HN 0.110 nan 8.250 nan 0.000 0.451 178 F N 0.495 120.481 119.950 0.060 0.000 2.074 178 F HA -0.081 4.446 4.527 -0.000 0.000 0.293 178 F C 1.960 177.815 175.800 0.092 0.000 1.116 178 F CA 1.762 59.800 58.000 0.063 0.000 1.212 178 F CB -0.775 38.233 39.000 0.014 0.000 0.998 178 F HN -0.001 nan 8.300 nan 0.000 0.471 179 S N 0.581 116.224 115.700 -0.095 0.000 2.372 179 S HA -0.371 4.099 4.470 -0.000 0.000 0.227 179 S C 2.011 176.443 174.600 -0.280 0.000 1.044 179 S CA 1.722 59.788 58.200 -0.225 0.000 1.050 179 S CB -0.808 62.026 63.200 -0.611 0.000 0.901 179 S HN 0.631 nan 8.310 nan 0.000 0.447 180 Q N 0.593 120.280 119.800 -0.188 0.000 1.985 180 Q HA -0.179 4.161 4.340 -0.000 0.000 0.207 180 Q C 2.094 178.085 176.000 -0.015 0.000 0.996 180 Q CA 1.698 57.529 55.803 0.047 0.000 0.851 180 Q CB -0.249 28.606 28.738 0.195 0.000 0.921 180 Q HN 0.404 nan 8.270 nan 0.000 0.418 181 I N 0.533 121.070 120.570 -0.055 0.000 2.151 181 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 181 I C 2.381 178.407 176.117 -0.152 0.000 1.080 181 I CA 1.305 62.557 61.300 -0.079 0.000 1.339 181 I CB -1.502 36.468 38.000 -0.050 0.000 1.039 181 I HN 0.297 nan 8.210 nan 0.000 0.409 182 F N 1.695 121.369 119.950 -0.461 0.000 2.043 182 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 182 F C 2.496 178.101 175.800 -0.325 0.000 1.121 182 F CA 1.757 59.488 58.000 -0.449 0.000 1.199 182 F CB -0.517 38.109 39.000 -0.623 0.000 0.968 182 F HN -0.082 nan 8.300 nan 0.000 0.478 183 L N -0.115 120.976 121.223 -0.221 0.000 2.046 183 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 183 L C 2.173 178.946 176.870 -0.163 0.000 1.077 183 L CA 1.877 56.565 54.840 -0.254 0.000 0.747 183 L CB -0.991 41.044 42.059 -0.039 0.000 0.896 183 L HN 0.243 nan 8.230 nan 0.000 0.432 184 N N 0.515 119.162 118.700 -0.089 0.000 2.364 184 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 184 N C 1.588 177.030 175.510 -0.114 0.000 1.022 184 N CA 1.192 54.213 53.050 -0.049 0.000 0.883 184 N CB -0.032 38.450 38.487 -0.009 0.000 0.965 184 N HN 0.235 nan 8.380 nan 0.000 0.438 185 G N -0.864 107.806 108.800 -0.217 0.000 2.985 185 G HA2 0.069 4.029 3.960 -0.000 0.000 0.209 185 G HA3 0.069 4.029 3.960 -0.000 0.000 0.209 185 G C 1.038 175.749 174.900 -0.315 0.000 1.165 185 G CA -0.144 44.809 45.100 -0.245 0.000 0.776 185 G HN 0.304 nan 8.290 nan 0.000 0.541 186 L N 1.047 122.056 121.223 -0.357 0.000 2.554 186 L HA 0.223 4.562 4.340 -0.000 0.000 0.226 186 L C 1.081 177.846 176.870 -0.176 0.000 1.137 186 L CA 0.272 54.890 54.840 -0.370 0.000 0.863 186 L CB -0.136 41.614 42.059 -0.515 0.000 0.985 186 L HN 0.348 nan 8.230 nan 0.000 0.451 187 S N 0.000 115.639 115.700 -0.101 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 187 S CB 0.000 63.220 63.200 0.033 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517