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 1e7k_1_B DATA FIRST_RESID 6 DATA SEQUENCE VNPKAYPLAD AHLTKKLLDL VQQSCNYKQL RKGANEATKT LNRGISEFIV DATA SEQUENCE MAADAEPLEI ILHLPLLCED KNVPYVFVRS KQALGRACGV SRPVIACSVT DATA SEQUENCE IKEGSQLKQQ IQSIQQSIER LLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.075 176.094 -0.032 0.000 1.182 6 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 6 V CB 0.000 31.819 31.823 -0.008 0.000 1.184 7 N N 5.734 124.405 118.700 -0.048 0.000 2.301 7 N HA 0.021 4.761 4.740 0.000 0.000 0.267 7 N C -1.398 174.061 175.510 -0.084 0.000 1.304 7 N CA -0.845 52.168 53.050 -0.062 0.000 0.851 7 N CB 1.488 39.931 38.487 -0.072 0.000 1.070 7 N HN 0.406 nan 8.380 nan 0.000 0.483 8 P HA -0.150 nan 4.420 nan 0.000 0.219 8 P C 0.634 177.887 177.300 -0.079 0.000 1.146 8 P CA 1.069 64.131 63.100 -0.063 0.000 0.808 8 P CB 0.209 31.876 31.700 -0.055 0.000 0.779 9 K N -0.395 119.947 120.400 -0.096 0.000 2.442 9 K HA 0.047 4.367 4.320 0.000 0.000 0.198 9 K C 0.931 177.388 176.600 -0.238 0.000 1.042 9 K CA 0.444 56.670 56.287 -0.100 0.000 0.958 9 K CB -0.343 32.114 32.500 -0.071 0.000 0.766 9 K HN 0.084 nan 8.250 nan 0.000 0.474 10 A N 1.448 124.028 122.820 -0.400 0.000 2.798 10 A HA 0.232 4.552 4.320 0.000 0.000 0.316 10 A C -1.147 176.146 177.584 -0.484 0.000 1.506 10 A CA -0.244 51.189 52.037 -1.006 0.000 1.162 10 A CB -0.405 18.108 19.000 -0.810 0.000 1.138 10 A HN 0.212 nan 8.150 nan 0.000 0.532 11 Y N 3.462 123.581 120.300 -0.302 0.000 2.457 11 Y HA 0.596 5.146 4.550 0.000 0.000 0.343 11 Y C -2.686 173.464 175.900 0.416 0.000 0.994 11 Y CA -2.169 55.988 58.100 0.095 0.000 1.031 11 Y CB 2.532 41.022 38.460 0.049 0.000 1.246 11 Y HN 0.456 nan 8.280 nan 0.000 0.449 12 P HA 0.291 nan 4.420 nan 0.000 0.279 12 P C -1.590 175.643 177.300 -0.112 0.000 1.252 12 P CA -0.478 62.132 63.100 -0.817 0.000 0.811 12 P CB 1.974 33.108 31.700 -0.943 0.000 1.035 13 L N 1.736 122.912 121.223 -0.079 0.000 2.287 13 L HA 0.611 4.952 4.340 0.000 0.000 0.287 13 L C -0.093 176.778 176.870 0.002 0.000 1.022 13 L CA -0.937 53.932 54.840 0.050 0.000 0.814 13 L CB 0.629 42.729 42.059 0.069 0.000 1.217 13 L HN 0.500 nan 8.230 nan 0.000 0.420 14 A N 3.731 126.558 122.820 0.012 0.000 2.462 14 A HA 0.412 4.732 4.320 0.000 0.000 0.243 14 A C -0.123 177.462 177.584 0.002 0.000 1.076 14 A CA -0.304 51.721 52.037 -0.021 0.000 0.773 14 A CB -0.191 18.790 19.000 -0.032 0.000 1.010 14 A HN 0.800 nan 8.150 nan 0.000 0.493 15 D N 1.530 121.930 120.400 0.001 0.000 2.411 15 D HA 0.383 5.023 4.640 0.000 0.000 0.251 15 D C 1.232 177.549 176.300 0.028 0.000 1.201 15 D CA 0.118 54.132 54.000 0.023 0.000 0.996 15 D CB 0.585 41.406 40.800 0.034 0.000 1.101 15 D HN 0.446 nan 8.370 nan 0.000 0.504 16 A N 0.172 123.018 122.820 0.043 0.000 1.884 16 A HA -0.331 3.989 4.320 0.000 0.000 0.219 16 A C 2.191 179.811 177.584 0.060 0.000 1.197 16 A CA 2.652 54.717 52.037 0.047 0.000 0.637 16 A CB -1.489 17.542 19.000 0.052 0.000 0.827 16 A HN 0.864 nan 8.150 nan 0.000 0.450 17 H N -0.649 118.415 119.070 -0.010 0.000 2.270 17 H HA -0.102 4.454 4.556 0.000 0.000 0.299 17 H C 1.821 177.136 175.328 -0.021 0.000 1.077 17 H CA 1.911 57.951 56.048 -0.014 0.000 1.294 17 H CB -0.505 29.247 29.762 -0.017 0.000 1.371 17 H HN 0.307 nan 8.280 nan 0.000 0.491 18 L N 0.094 121.222 121.223 -0.159 0.000 2.081 18 L HA -0.170 4.170 4.340 0.000 0.000 0.212 18 L C 2.233 178.996 176.870 -0.178 0.000 1.080 18 L CA 2.311 57.018 54.840 -0.221 0.000 0.754 18 L CB -1.062 40.930 42.059 -0.111 0.000 0.893 18 L HN 0.362 nan 8.230 nan 0.000 0.433 19 T N -0.629 113.864 114.554 -0.101 0.000 2.720 19 T HA -0.231 4.119 4.350 0.000 0.000 0.268 19 T C 1.910 176.567 174.700 -0.072 0.000 1.037 19 T CA 1.838 63.902 62.100 -0.061 0.000 1.144 19 T CB -0.123 68.734 68.868 -0.018 0.000 0.864 19 T HN 0.285 nan 8.240 nan 0.000 0.444 20 K N 1.023 121.366 120.400 -0.095 0.000 1.991 20 K HA -0.100 4.220 4.320 0.000 0.000 0.212 20 K C 2.326 178.863 176.600 -0.105 0.000 1.049 20 K CA 1.454 57.691 56.287 -0.083 0.000 0.932 20 K CB -0.054 32.399 32.500 -0.077 0.000 0.717 20 K HN 0.332 nan 8.250 nan 0.000 0.441 21 K N 0.298 120.584 120.400 -0.190 0.000 2.032 21 K HA -0.175 4.145 4.320 0.000 0.000 0.209 21 K C 1.994 178.535 176.600 -0.098 0.000 1.048 21 K CA 1.119 57.310 56.287 -0.159 0.000 0.927 21 K CB -0.302 32.058 32.500 -0.233 0.000 0.712 21 K HN -0.019 nan 8.250 nan 0.000 0.441 22 L N 1.726 122.888 121.223 -0.101 0.000 1.971 22 L HA -0.170 4.171 4.340 0.000 0.000 0.215 22 L C 2.247 179.119 176.870 0.004 0.000 1.072 22 L CA 1.628 56.441 54.840 -0.045 0.000 0.758 22 L CB -0.988 41.041 42.059 -0.050 0.000 0.889 22 L HN 0.211 nan 8.230 nan 0.000 0.433 23 L N -0.844 120.373 121.223 -0.010 0.000 2.081 23 L HA -0.268 4.072 4.340 0.000 0.000 0.212 23 L C 2.244 179.115 176.870 0.001 0.000 1.080 23 L CA 1.709 56.551 54.840 0.003 0.000 0.754 23 L CB -0.640 41.418 42.059 -0.003 0.000 0.893 23 L HN 0.357 nan 8.230 nan 0.000 0.433 24 D N 0.137 120.529 120.400 -0.013 0.000 2.117 24 D HA -0.209 4.431 4.640 0.000 0.000 0.198 24 D C 2.073 178.369 176.300 -0.007 0.000 0.982 24 D CA 0.786 54.779 54.000 -0.012 0.000 0.828 24 D CB 0.109 40.894 40.800 -0.025 0.000 0.967 24 D HN 0.103 nan 8.370 nan 0.000 0.464 25 L N -0.093 121.131 121.223 0.001 0.000 2.093 25 L HA -0.038 4.302 4.340 0.000 0.000 0.208 25 L C 2.127 179.008 176.870 0.019 0.000 1.085 25 L CA 1.133 55.980 54.840 0.012 0.000 0.755 25 L CB -0.405 41.695 42.059 0.068 0.000 0.904 25 L HN 0.011 nan 8.230 nan 0.000 0.435 26 V N -0.332 119.605 119.914 0.037 0.000 2.332 26 V HA -0.358 3.762 4.120 0.000 0.000 0.248 26 V C 2.579 178.675 176.094 0.003 0.000 1.055 26 V CA 2.149 64.459 62.300 0.016 0.000 1.038 26 V CB -0.665 31.172 31.823 0.024 0.000 0.651 26 V HN 0.643 nan 8.190 nan 0.000 0.450 27 Q N -0.707 119.097 119.800 0.008 0.000 2.079 27 Q HA -0.228 4.112 4.340 0.000 0.000 0.200 27 Q C 2.383 178.396 176.000 0.022 0.000 0.974 27 Q CA 1.647 57.458 55.803 0.013 0.000 0.840 27 Q CB -0.043 28.703 28.738 0.013 0.000 0.898 27 Q HN 0.690 nan 8.270 nan 0.000 0.430 28 Q N -0.072 119.731 119.800 0.007 0.000 2.050 28 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 28 Q C 2.284 178.296 176.000 0.021 0.000 0.980 28 Q CA 1.795 57.601 55.803 0.005 0.000 0.840 28 Q CB -0.141 28.546 28.738 -0.086 0.000 0.898 28 Q HN 0.462 nan 8.270 nan 0.000 0.424 29 S N 0.620 116.300 115.700 -0.033 0.000 2.400 29 S HA -0.210 4.260 4.470 0.000 0.000 0.232 29 S C 2.240 176.875 174.600 0.058 0.000 1.025 29 S CA 1.128 59.320 58.200 -0.013 0.000 0.993 29 S CB -0.981 62.183 63.200 -0.060 0.000 0.808 29 S HN 0.430 nan 8.310 nan 0.000 0.478 30 C N 3.092 122.416 119.300 0.040 0.000 2.398 30 C HA -0.155 4.305 4.460 0.000 0.000 0.276 30 C C 2.554 177.587 174.990 0.072 0.000 1.222 30 C CA 1.520 60.562 59.018 0.039 0.000 1.746 30 C CB -1.986 25.770 27.740 0.027 0.000 2.039 30 C HN 0.755 nan 8.230 nan 0.000 0.470 31 N N -1.681 117.091 118.700 0.120 0.000 2.270 31 N HA -0.101 4.639 4.740 0.000 0.000 0.181 31 N C 0.913 176.511 175.510 0.148 0.000 1.016 31 N CA 1.053 54.181 53.050 0.131 0.000 0.870 31 N CB -0.229 38.356 38.487 0.163 0.000 0.979 31 N HN 0.528 nan 8.380 nan 0.000 0.431 32 Y N 1.218 121.511 120.300 -0.012 0.000 2.477 32 Y HA 0.163 4.713 4.550 0.000 0.000 0.303 32 Y C 0.142 176.032 175.900 -0.017 0.000 1.202 32 Y CA -0.067 58.026 58.100 -0.012 0.000 1.282 32 Y CB -0.215 38.238 38.460 -0.011 0.000 1.071 32 Y HN -0.124 nan 8.280 nan 0.000 0.510 33 K N 0.714 121.172 120.400 0.097 0.000 3.148 33 K HA -0.295 4.025 4.320 0.000 0.000 0.267 33 K C 0.027 176.653 176.600 0.044 0.000 0.996 33 K CA 0.731 57.044 56.287 0.043 0.000 0.737 33 K CB -1.447 31.061 32.500 0.012 0.000 1.308 33 K HN 0.542 nan 8.250 nan 0.000 0.470 34 Q N 0.351 120.181 119.800 0.051 0.000 2.144 34 Q HA 0.266 4.607 4.340 0.000 0.000 0.305 34 Q C -1.214 174.762 176.000 -0.039 0.000 0.876 34 Q CA -0.283 55.527 55.803 0.011 0.000 1.130 34 Q CB 0.618 29.373 28.738 0.029 0.000 1.267 34 Q HN 0.298 nan 8.270 nan 0.000 0.433 35 L N -0.126 121.076 121.223 -0.035 0.000 2.505 35 L HA 0.529 4.869 4.340 0.000 0.000 0.266 35 L C -1.759 175.081 176.870 -0.050 0.000 0.954 35 L CA -0.311 54.493 54.840 -0.061 0.000 0.852 35 L CB 1.569 43.601 42.059 -0.045 0.000 1.282 35 L HN -0.036 nan 8.230 nan 0.000 0.403 36 R N 4.612 125.073 120.500 -0.066 0.000 2.393 36 R HA 0.524 4.864 4.340 0.000 0.000 0.315 36 R C -1.090 175.182 176.300 -0.046 0.000 0.952 36 R CA -0.817 55.254 56.100 -0.048 0.000 0.842 36 R CB 1.850 32.120 30.300 -0.049 0.000 1.163 36 R HN 0.604 nan 8.270 nan 0.000 0.450 37 K N 1.160 121.543 120.400 -0.029 0.000 2.138 37 K HA 0.688 5.008 4.320 0.000 0.000 0.263 37 K C 0.092 176.685 176.600 -0.013 0.000 0.965 37 K CA -0.896 55.378 56.287 -0.022 0.000 0.868 37 K CB 1.889 34.381 32.500 -0.013 0.000 1.083 37 K HN 0.728 nan 8.250 nan 0.000 0.443 38 G N 0.590 109.385 108.800 -0.009 0.000 3.069 38 G HA2 0.042 4.002 3.960 0.000 0.000 0.686 38 G HA3 0.042 4.002 3.960 0.000 0.000 0.686 38 G C 0.506 175.410 174.900 0.008 0.000 1.161 38 G CA -0.447 44.655 45.100 0.003 0.000 0.804 38 G HN 0.650 nan 8.290 nan 0.000 0.608 39 A N 2.260 125.096 122.820 0.027 0.000 1.903 39 A HA -0.196 4.124 4.320 0.000 0.000 0.219 39 A C 2.410 180.035 177.584 0.068 0.000 1.191 39 A CA 2.625 54.695 52.037 0.055 0.000 0.638 39 A CB -0.461 18.607 19.000 0.114 0.000 0.823 39 A HN 0.884 nan 8.150 nan 0.000 0.451 40 N N -0.132 118.597 118.700 0.048 0.000 2.000 40 N HA -0.179 4.561 4.740 0.000 0.000 0.198 40 N C 1.697 177.220 175.510 0.022 0.000 1.057 40 N CA 1.820 54.890 53.050 0.033 0.000 0.858 40 N CB -0.730 37.764 38.487 0.013 0.000 1.057 40 N HN 0.674 nan 8.380 nan 0.000 0.423 41 E N 0.542 120.746 120.200 0.007 0.000 2.097 41 E HA -0.170 4.180 4.350 0.000 0.000 0.196 41 E C 1.926 178.519 176.600 -0.011 0.000 1.000 41 E CA 1.156 57.553 56.400 -0.004 0.000 0.804 41 E CB -0.135 29.559 29.700 -0.011 0.000 0.740 41 E HN 0.385 nan 8.360 nan 0.000 0.454 42 A N 0.746 123.559 122.820 -0.013 0.000 1.851 42 A HA -0.246 4.074 4.320 0.000 0.000 0.216 42 A C 2.419 179.992 177.584 -0.018 0.000 1.195 42 A CA 2.221 54.240 52.037 -0.031 0.000 0.622 42 A CB -1.154 17.821 19.000 -0.041 0.000 0.831 42 A HN 0.218 nan 8.150 nan 0.000 0.444 43 T N 0.038 114.604 114.554 0.019 0.000 2.624 43 T HA -0.212 4.138 4.350 0.000 0.000 0.268 43 T C 1.930 176.641 174.700 0.019 0.000 1.041 43 T CA 2.124 64.249 62.100 0.043 0.000 1.159 43 T CB -0.322 68.617 68.868 0.117 0.000 0.863 43 T HN 0.594 nan 8.240 nan 0.000 0.434 44 K N 0.751 121.157 120.400 0.011 0.000 2.063 44 K HA -0.129 4.191 4.320 0.000 0.000 0.208 44 K C 2.703 179.299 176.600 -0.007 0.000 1.048 44 K CA 1.785 58.073 56.287 0.002 0.000 0.928 44 K CB -0.575 31.924 32.500 -0.002 0.000 0.713 44 K HN 0.574 nan 8.250 nan 0.000 0.442 45 T N 0.112 114.656 114.554 -0.016 0.000 2.720 45 T HA -0.168 4.182 4.350 0.000 0.000 0.268 45 T C 1.891 176.578 174.700 -0.020 0.000 1.037 45 T CA 1.184 63.269 62.100 -0.026 0.000 1.144 45 T CB -0.493 68.347 68.868 -0.046 0.000 0.864 45 T HN 0.078 nan 8.240 nan 0.000 0.444 46 L N 1.263 122.476 121.223 -0.017 0.000 1.961 46 L HA -0.066 4.274 4.340 0.000 0.000 0.210 46 L C 2.867 179.737 176.870 -0.001 0.000 1.072 46 L CA 2.114 56.948 54.840 -0.010 0.000 0.749 46 L CB -0.818 41.234 42.059 -0.012 0.000 0.889 46 L HN 0.339 nan 8.230 nan 0.000 0.432 47 N N -0.397 118.305 118.700 0.003 0.000 2.137 47 N HA -0.211 4.529 4.740 0.000 0.000 0.190 47 N C 1.843 177.354 175.510 0.002 0.000 1.017 47 N CA 1.050 54.103 53.050 0.005 0.000 0.859 47 N CB -0.102 38.390 38.487 0.007 0.000 1.002 47 N HN 0.189 nan 8.380 nan 0.000 0.428 48 R N -0.024 120.475 120.500 -0.002 0.000 2.276 48 R HA 0.048 4.388 4.340 0.000 0.000 0.203 48 R C 0.659 176.958 176.300 -0.003 0.000 1.017 48 R CA 0.467 56.565 56.100 -0.003 0.000 1.010 48 R CB 0.099 30.395 30.300 -0.006 0.000 0.900 48 R HN 0.249 nan 8.270 nan 0.000 0.469 49 G N 1.596 110.395 108.800 -0.003 0.000 2.272 49 G HA2 -0.230 3.730 3.960 0.000 0.000 0.280 49 G HA3 -0.230 3.730 3.960 0.000 0.000 0.280 49 G C 0.374 175.271 174.900 -0.005 0.000 1.067 49 G CA 0.579 45.678 45.100 -0.001 0.000 0.902 49 G HN 0.511 nan 8.290 nan 0.000 0.500 50 I N -2.427 118.136 120.570 -0.013 0.000 4.050 50 I HA 0.534 4.704 4.170 0.000 0.000 0.327 50 I C 0.684 176.780 176.117 -0.035 0.000 1.473 50 I CA -0.014 61.275 61.300 -0.019 0.000 1.124 50 I CB 0.951 38.939 38.000 -0.019 0.000 1.129 50 I HN 0.161 nan 8.210 nan 0.000 0.428 51 S N 1.338 117.017 115.700 -0.035 0.000 2.480 51 S HA 0.329 4.799 4.470 0.000 0.000 0.286 51 S C 0.976 175.550 174.600 -0.044 0.000 1.180 51 S CA -0.386 57.776 58.200 -0.062 0.000 1.075 51 S CB 1.135 64.302 63.200 -0.055 0.000 0.996 51 S HN 0.267 nan 8.310 nan 0.000 0.487 52 E N 2.975 123.119 120.200 -0.093 0.000 2.060 52 E HA 0.142 4.492 4.350 0.000 0.000 0.189 52 E C -0.055 176.629 176.600 0.140 0.000 0.974 52 E CA 0.869 57.270 56.400 0.003 0.000 0.808 52 E CB 0.128 29.814 29.700 -0.024 0.000 0.768 52 E HN 0.745 nan 8.360 nan 0.000 0.453 53 F N -1.362 118.574 119.950 -0.024 0.000 2.770 53 F HA 0.501 5.028 4.527 0.000 0.000 0.313 53 F C -1.325 174.457 175.800 -0.030 0.000 1.154 53 F CA -1.373 56.613 58.000 -0.023 0.000 0.923 53 F CB 0.898 39.873 39.000 -0.041 0.000 1.301 53 F HN -0.365 nan 8.300 nan 0.000 0.449 54 I N 2.782 123.478 120.570 0.211 0.000 2.569 54 I HA 0.644 4.814 4.170 0.000 0.000 0.296 54 I C -0.820 175.363 176.117 0.110 0.000 1.028 54 I CA -1.089 60.244 61.300 0.055 0.000 1.082 54 I CB 1.761 39.753 38.000 -0.012 0.000 1.264 54 I HN 0.567 nan 8.210 nan 0.000 0.429 55 V N 6.096 126.022 119.914 0.021 0.000 2.495 55 V HA 0.593 4.713 4.120 0.000 0.000 0.298 55 V C -0.006 176.021 176.094 -0.111 0.000 1.031 55 V CA -0.563 61.731 62.300 -0.009 0.000 0.871 55 V CB 1.963 33.826 31.823 0.067 0.000 0.988 55 V HN 0.674 nan 8.190 nan 0.000 0.432 56 M N 2.873 122.340 119.600 -0.223 0.000 2.619 56 M HA 0.788 5.268 4.480 0.000 0.000 0.297 56 M C -0.405 175.910 176.300 0.024 0.000 1.229 56 M CA -0.689 54.495 55.300 -0.193 0.000 0.860 56 M CB 2.471 34.792 32.600 -0.464 0.000 1.741 56 M HN 0.655 nan 8.290 nan 0.000 0.462 57 A N 0.972 123.869 122.820 0.128 0.000 2.279 57 A HA 0.683 5.003 4.320 0.000 0.000 0.306 57 A C 0.920 178.664 177.584 0.267 0.000 1.300 57 A CA -0.292 51.853 52.037 0.179 0.000 0.925 57 A CB 0.362 19.423 19.000 0.102 0.000 1.152 57 A HN 1.032 nan 8.150 nan 0.000 0.544 58 A N 2.483 125.470 122.820 0.277 0.000 2.076 58 A HA -0.132 4.188 4.320 0.000 0.000 0.220 58 A C 1.253 178.881 177.584 0.072 0.000 1.160 58 A CA 1.814 53.935 52.037 0.139 0.000 0.653 58 A CB -0.349 18.686 19.000 0.059 0.000 0.801 58 A HN 0.826 nan 8.150 nan 0.000 0.455 59 D N -0.162 120.285 120.400 0.079 0.000 2.370 59 D HA 0.409 5.049 4.640 0.000 0.000 0.230 59 D C 0.497 176.830 176.300 0.054 0.000 1.143 59 D CA 0.332 54.363 54.000 0.052 0.000 0.834 59 D CB -0.735 40.091 40.800 0.043 0.000 0.944 59 D HN 0.371 nan 8.370 nan 0.000 0.504 60 A N 0.302 123.167 122.820 0.074 0.000 2.425 60 A HA 0.399 4.719 4.320 0.000 0.000 0.242 60 A C 0.027 177.642 177.584 0.051 0.000 1.077 60 A CA -0.210 51.868 52.037 0.069 0.000 0.781 60 A CB 0.273 19.329 19.000 0.094 0.000 1.020 60 A HN 0.230 nan 8.150 nan 0.000 0.494 61 E N 1.278 121.503 120.200 0.042 0.000 2.302 61 E HA 0.548 4.898 4.350 0.000 0.000 0.263 61 E C -2.828 173.790 176.600 0.031 0.000 0.897 61 E CA -1.328 55.091 56.400 0.032 0.000 0.809 61 E CB 1.166 30.881 29.700 0.025 0.000 1.270 61 E HN 0.501 nan 8.360 nan 0.000 0.410 62 P HA 0.161 nan 4.420 nan 0.000 0.284 62 P C 0.842 178.167 177.300 0.042 0.000 1.253 62 P CA -0.635 62.483 63.100 0.030 0.000 0.800 62 P CB 0.949 32.663 31.700 0.024 0.000 0.961 63 L N 1.748 122.994 121.223 0.039 0.000 2.064 63 L HA -0.265 4.075 4.340 0.000 0.000 0.216 63 L C 1.915 178.829 176.870 0.073 0.000 1.077 63 L CA 1.950 56.822 54.840 0.054 0.000 0.766 63 L CB -0.368 41.704 42.059 0.022 0.000 0.890 63 L HN 0.528 nan 8.230 nan 0.000 0.435 64 E N -0.064 120.171 120.200 0.059 0.000 2.284 64 E HA -0.270 4.080 4.350 0.000 0.000 0.200 64 E C 1.962 178.625 176.600 0.106 0.000 1.008 64 E CA 1.086 57.530 56.400 0.073 0.000 0.829 64 E CB -0.553 29.178 29.700 0.051 0.000 0.744 64 E HN 0.523 nan 8.360 nan 0.000 0.491 65 I N 1.348 121.976 120.570 0.096 0.000 2.423 65 I HA -0.211 3.959 4.170 0.000 0.000 0.254 65 I C 2.415 178.649 176.117 0.194 0.000 1.151 65 I CA 1.153 62.520 61.300 0.111 0.000 1.421 65 I CB -0.911 37.138 38.000 0.082 0.000 1.079 65 I HN 0.238 nan 8.210 nan 0.000 0.431 66 I N -3.490 117.178 120.570 0.163 0.000 4.403 66 I HA 0.108 4.278 4.170 0.000 0.000 0.331 66 I C 1.767 177.862 176.117 -0.037 0.000 1.327 66 I CA 0.031 61.377 61.300 0.076 0.000 1.175 66 I CB -0.339 37.684 38.000 0.039 0.000 1.165 66 I HN -0.141 nan 8.210 nan 0.000 0.413 67 L N 3.240 124.515 121.223 0.087 0.000 2.556 67 L HA -0.188 4.152 4.340 0.000 0.000 0.230 67 L C 2.622 179.499 176.870 0.010 0.000 1.163 67 L CA 1.260 56.137 54.840 0.062 0.000 0.819 67 L CB -1.108 40.999 42.059 0.080 0.000 0.939 67 L HN 0.620 nan 8.230 nan 0.000 0.452 68 H N -1.458 117.610 119.070 -0.003 0.000 2.551 68 H HA 0.039 4.595 4.556 0.000 0.000 0.266 68 H C 2.006 177.299 175.328 -0.059 0.000 0.964 68 H CA 0.161 56.195 56.048 -0.024 0.000 1.180 68 H CB -0.074 29.679 29.762 -0.016 0.000 1.408 68 H HN 0.364 nan 8.280 nan 0.000 0.563 69 L N 0.793 121.608 121.223 -0.680 0.000 2.044 69 L HA -0.001 4.339 4.340 0.000 0.000 0.205 69 L C -0.346 176.262 176.870 -0.437 0.000 1.075 69 L CA 0.751 55.260 54.840 -0.552 0.000 0.747 69 L CB -1.256 40.479 42.059 -0.540 0.000 0.903 69 L HN 0.261 nan 8.230 nan 0.000 0.435 70 P HA -0.173 nan 4.420 nan 0.000 0.216 70 P C 1.838 178.899 177.300 -0.398 0.000 1.150 70 P CA 1.380 63.967 63.100 -0.854 0.000 0.837 70 P CB 0.022 31.335 31.700 -0.645 0.000 0.786 71 L N -1.428 119.681 121.223 -0.190 0.000 2.056 71 L HA -0.130 4.210 4.340 0.000 0.000 0.207 71 L C 2.531 179.370 176.870 -0.050 0.000 1.078 71 L CA 1.285 56.085 54.840 -0.067 0.000 0.749 71 L CB -1.179 40.870 42.059 -0.015 0.000 0.901 71 L HN -0.005 nan 8.230 nan 0.000 0.433 72 L N -0.636 120.547 121.223 -0.067 0.000 2.201 72 L HA -0.229 4.111 4.340 0.000 0.000 0.212 72 L C 2.585 179.435 176.870 -0.033 0.000 1.105 72 L CA 1.092 55.914 54.840 -0.031 0.000 0.775 72 L CB -0.131 41.917 42.059 -0.018 0.000 0.913 72 L HN 0.464 nan 8.230 nan 0.000 0.440 73 C N -0.234 119.018 119.300 -0.079 0.000 2.476 73 C HA -0.096 4.364 4.460 0.000 0.000 0.278 73 C C 2.618 177.651 174.990 0.072 0.000 1.274 73 C CA 0.301 59.318 59.018 -0.002 0.000 1.713 73 C CB -0.506 27.216 27.740 -0.029 0.000 2.039 73 C HN 0.505 nan 8.230 nan 0.000 0.484 74 E N 0.754 120.996 120.200 0.070 0.000 2.085 74 E HA -0.230 4.120 4.350 0.000 0.000 0.194 74 E C 1.552 178.190 176.600 0.062 0.000 0.994 74 E CA 1.657 58.120 56.400 0.104 0.000 0.801 74 E CB -0.625 29.136 29.700 0.102 0.000 0.743 74 E HN 0.688 nan 8.360 nan 0.000 0.453 75 D N 0.196 120.619 120.400 0.038 0.000 2.219 75 D HA -0.099 4.541 4.640 0.000 0.000 0.205 75 D C 1.505 177.822 176.300 0.029 0.000 0.970 75 D CA 0.933 54.951 54.000 0.030 0.000 0.851 75 D CB 0.266 41.078 40.800 0.021 0.000 0.943 75 D HN -0.089 nan 8.370 nan 0.000 0.488 76 K N -0.252 120.167 120.400 0.032 0.000 2.360 76 K HA 0.101 4.422 4.320 0.000 0.000 0.196 76 K C 0.172 176.795 176.600 0.040 0.000 1.049 76 K CA 0.022 56.327 56.287 0.030 0.000 1.049 76 K CB 0.264 32.777 32.500 0.023 0.000 0.881 76 K HN 0.207 nan 8.250 nan 0.000 0.542 77 N N 0.793 119.526 118.700 0.055 0.000 2.816 77 N HA -0.145 4.595 4.740 0.000 0.000 0.247 77 N C -1.420 174.131 175.510 0.068 0.000 1.100 77 N CA -0.158 52.929 53.050 0.061 0.000 0.687 77 N CB -0.568 37.944 38.487 0.042 0.000 1.003 77 N HN -0.167 nan 8.380 nan 0.000 0.554 78 V N 2.098 122.067 119.914 0.092 0.000 2.384 78 V HA 0.443 4.563 4.120 0.000 0.000 0.287 78 V C -1.793 174.396 176.094 0.159 0.000 1.020 78 V CA -1.142 61.220 62.300 0.105 0.000 0.850 78 V CB 1.574 33.448 31.823 0.085 0.000 0.987 78 V HN 0.092 nan 8.190 nan 0.000 0.436 79 P HA 0.132 nan 4.420 nan 0.000 0.266 79 P C -1.353 176.024 177.300 0.128 0.000 1.195 79 P CA 0.315 63.440 63.100 0.042 0.000 0.768 79 P CB 0.181 31.857 31.700 -0.040 0.000 0.838 80 Y N 0.623 120.904 120.300 -0.032 0.000 2.581 80 Y HA 0.766 5.316 4.550 0.000 0.000 0.345 80 Y C -0.873 174.942 175.900 -0.142 0.000 1.036 80 Y CA -1.553 56.501 58.100 -0.077 0.000 1.042 80 Y CB 1.231 39.612 38.460 -0.131 0.000 1.289 80 Y HN 0.313 nan 8.280 nan 0.000 0.471 81 V N -0.742 119.119 119.914 -0.089 0.000 3.147 81 V HA 0.633 4.753 4.120 0.000 0.000 0.306 81 V C -1.551 174.409 176.094 -0.223 0.000 1.209 81 V CA -1.353 60.862 62.300 -0.141 0.000 1.023 81 V CB 2.056 33.805 31.823 -0.123 0.000 1.059 81 V HN 0.760 nan 8.190 nan 0.000 0.435 82 F N 1.439 121.400 119.950 0.018 0.000 2.469 82 F HA 0.822 5.349 4.527 0.000 0.000 0.332 82 F C 0.294 176.100 175.800 0.009 0.000 1.103 82 F CA -0.731 57.289 58.000 0.034 0.000 0.979 82 F CB 2.198 41.225 39.000 0.045 0.000 1.137 82 F HN 0.625 nan 8.300 nan 0.000 0.463 83 V N 1.069 121.093 119.914 0.182 0.000 2.881 83 V HA 0.570 4.690 4.120 0.000 0.000 0.316 83 V C 0.782 176.951 176.094 0.124 0.000 1.070 83 V CA -1.003 61.362 62.300 0.108 0.000 0.976 83 V CB 1.906 33.766 31.823 0.061 0.000 1.038 83 V HN 0.811 nan 8.190 nan 0.000 0.446 84 R N 0.707 121.256 120.500 0.082 0.000 2.115 84 R HA 0.094 4.434 4.340 0.000 0.000 0.226 84 R C 0.957 177.294 176.300 0.062 0.000 1.100 84 R CA 1.291 57.433 56.100 0.069 0.000 0.980 84 R CB 0.100 30.428 30.300 0.047 0.000 0.875 84 R HN 0.807 nan 8.270 nan 0.000 0.445 85 S N 0.246 115.978 115.700 0.054 0.000 2.502 85 S HA 0.194 4.665 4.470 0.000 0.000 0.304 85 S C 0.524 175.150 174.600 0.045 0.000 1.097 85 S CA -0.967 57.260 58.200 0.045 0.000 1.045 85 S CB 1.693 64.913 63.200 0.033 0.000 1.019 85 S HN 0.203 nan 8.310 nan 0.000 0.481 86 K N 2.979 123.405 120.400 0.044 0.000 2.366 86 K HA 0.041 4.361 4.320 0.000 0.000 0.198 86 K C 1.301 177.918 176.600 0.028 0.000 1.044 86 K CA 0.643 56.953 56.287 0.039 0.000 0.973 86 K CB -0.083 32.441 32.500 0.040 0.000 0.767 86 K HN 0.402 nan 8.250 nan 0.000 0.475 87 Q N 1.471 121.287 119.800 0.026 0.000 2.008 87 Q HA 0.071 4.411 4.340 0.000 0.000 0.196 87 Q C 2.370 178.381 176.000 0.019 0.000 0.973 87 Q CA 1.869 57.685 55.803 0.020 0.000 0.826 87 Q CB -0.586 28.163 28.738 0.019 0.000 0.894 87 Q HN 0.403 nan 8.270 nan 0.000 0.439 88 A N 0.591 123.424 122.820 0.021 0.000 1.873 88 A HA -0.218 4.102 4.320 0.000 0.000 0.218 88 A C 2.043 179.638 177.584 0.018 0.000 1.193 88 A CA 1.745 53.794 52.037 0.019 0.000 0.629 88 A CB -0.974 18.038 19.000 0.020 0.000 0.826 88 A HN 0.368 nan 8.150 nan 0.000 0.447 89 L N 0.045 121.281 121.223 0.022 0.000 2.131 89 L HA -0.045 4.295 4.340 0.000 0.000 0.210 89 L C 2.389 179.268 176.870 0.015 0.000 1.092 89 L CA 2.052 56.904 54.840 0.019 0.000 0.759 89 L CB -1.018 41.055 42.059 0.024 0.000 0.903 89 L HN 0.348 nan 8.230 nan 0.000 0.435 90 G N 0.108 108.917 108.800 0.016 0.000 2.453 90 G HA2 -0.320 3.641 3.960 0.000 0.000 0.215 90 G HA3 -0.320 3.641 3.960 0.000 0.000 0.215 90 G C 1.553 176.459 174.900 0.011 0.000 1.201 90 G CA 0.851 45.959 45.100 0.013 0.000 0.784 90 G HN 0.584 nan 8.290 nan 0.000 0.545 91 R N 0.469 120.975 120.500 0.012 0.000 2.237 91 R HA 0.398 4.738 4.340 0.000 0.000 0.219 91 R C 2.473 178.779 176.300 0.010 0.000 1.080 91 R CA 1.183 57.289 56.100 0.011 0.000 0.995 91 R CB -0.366 29.940 30.300 0.011 0.000 0.875 91 R HN 0.258 nan 8.270 nan 0.000 0.462 92 A N 0.902 123.729 122.820 0.010 0.000 1.968 92 A HA -0.049 4.271 4.320 0.000 0.000 0.217 92 A C 1.844 179.433 177.584 0.008 0.000 1.169 92 A CA 0.955 52.998 52.037 0.010 0.000 0.638 92 A CB -0.419 18.588 19.000 0.011 0.000 0.812 92 A HN 0.534 nan 8.150 nan 0.000 0.446 93 C N -0.615 118.689 119.300 0.006 0.000 2.626 93 C HA 0.435 4.895 4.460 0.000 0.000 0.266 93 C C 1.788 176.781 174.990 0.006 0.000 1.317 93 C CA 0.024 59.044 59.018 0.003 0.000 1.716 93 C CB -1.397 26.342 27.740 -0.001 0.000 1.819 93 C HN 1.024 nan 8.230 nan 0.000 0.578 94 G N 1.166 109.971 108.800 0.008 0.000 2.246 94 G HA2 -0.191 3.769 3.960 0.000 0.000 0.273 94 G HA3 -0.191 3.769 3.960 0.000 0.000 0.273 94 G C -0.183 174.721 174.900 0.007 0.000 1.055 94 G CA 0.408 45.513 45.100 0.008 0.000 0.851 94 G HN 0.431 nan 8.290 nan 0.000 0.500 95 V N 0.379 120.297 119.914 0.007 0.000 2.495 95 V HA 0.489 4.609 4.120 0.000 0.000 0.298 95 V C 1.318 177.416 176.094 0.008 0.000 1.031 95 V CA 0.241 62.545 62.300 0.007 0.000 0.871 95 V CB 1.880 33.707 31.823 0.006 0.000 0.988 95 V HN 0.524 nan 8.190 nan 0.000 0.432 96 S N 3.962 119.666 115.700 0.007 0.000 2.603 96 S HA 0.160 4.630 4.470 0.000 0.000 0.229 96 S C 0.692 175.298 174.600 0.009 0.000 0.972 96 S CA 0.084 58.289 58.200 0.008 0.000 0.935 96 S CB -0.199 63.005 63.200 0.007 0.000 0.769 96 S HN 0.603 nan 8.310 nan 0.000 0.536 97 R N 1.417 121.922 120.500 0.009 0.000 2.832 97 R HA 0.528 4.868 4.340 0.000 0.000 0.271 97 R C -3.205 173.102 176.300 0.012 0.000 0.996 97 R CA -2.572 53.534 56.100 0.010 0.000 0.977 97 R CB 0.001 30.307 30.300 0.009 0.000 1.168 97 R HN 0.025 nan 8.270 nan 0.000 0.482 98 P HA 0.139 nan 4.420 nan 0.000 0.271 98 P C -0.647 176.664 177.300 0.018 0.000 1.218 98 P CA -0.287 62.824 63.100 0.018 0.000 0.780 98 P CB 0.628 32.340 31.700 0.021 0.000 0.901 99 V N 4.671 124.597 119.914 0.019 0.000 2.407 99 V HA 0.210 4.330 4.120 0.000 0.000 0.291 99 V C 1.501 177.609 176.094 0.023 0.000 1.018 99 V CA -0.243 62.066 62.300 0.016 0.000 0.842 99 V CB 1.364 33.192 31.823 0.009 0.000 0.996 99 V HN 0.642 nan 8.190 nan 0.000 0.426 100 I N 3.256 123.841 120.570 0.026 0.000 2.439 100 I HA 0.168 4.338 4.170 0.000 0.000 0.251 100 I C 0.867 176.998 176.117 0.023 0.000 1.139 100 I CA 1.238 62.561 61.300 0.038 0.000 1.438 100 I CB 0.452 38.479 38.000 0.045 0.000 1.085 100 I HN 0.775 nan 8.210 nan 0.000 0.427 101 A N -0.763 122.058 122.820 0.002 0.000 2.590 101 A HA 0.510 4.830 4.320 0.000 0.000 0.296 101 A C -1.041 176.523 177.584 -0.033 0.000 1.050 101 A CA -0.470 51.550 52.037 -0.029 0.000 0.697 101 A CB 0.449 19.417 19.000 -0.053 0.000 1.277 101 A HN 0.323 nan 8.150 nan 0.000 0.411 102 C N -0.213 119.057 119.300 -0.051 0.000 3.171 102 C HA 0.968 5.428 4.460 0.000 0.000 0.308 102 C C -0.219 174.711 174.990 -0.101 0.000 1.334 102 C CA -0.464 58.517 59.018 -0.062 0.000 1.473 102 C CB 1.218 28.926 27.740 -0.053 0.000 1.866 102 C HN 1.840 nan 8.230 nan 0.000 0.465 103 S N 0.723 116.346 115.700 -0.128 0.000 2.647 103 S HA 0.624 5.094 4.470 0.000 0.000 0.300 103 S C -0.923 173.517 174.600 -0.266 0.000 1.129 103 S CA -0.285 57.798 58.200 -0.194 0.000 1.029 103 S CB 1.043 64.163 63.200 -0.133 0.000 1.007 103 S HN 0.993 nan 8.310 nan 0.000 0.484 104 V N 5.590 125.208 119.914 -0.494 0.000 2.439 104 V HA 0.236 4.356 4.120 0.000 0.000 0.271 104 V C 1.149 177.039 176.094 -0.341 0.000 1.040 104 V CA 0.049 62.053 62.300 -0.495 0.000 1.002 104 V CB 0.916 32.212 31.823 -0.879 0.000 1.000 104 V HN 0.975 nan 8.190 nan 0.000 0.477 105 T N 6.124 120.564 114.554 -0.191 0.000 2.802 105 T HA 0.349 4.700 4.350 0.000 0.000 0.305 105 T C 0.162 174.813 174.700 -0.082 0.000 1.053 105 T CA 0.069 62.102 62.100 -0.112 0.000 1.058 105 T CB 0.325 69.153 68.868 -0.066 0.000 0.988 105 T HN 0.411 nan 8.240 nan 0.000 0.539 106 I N 2.679 123.220 120.570 -0.047 0.000 2.307 106 I HA 0.327 4.497 4.170 0.000 0.000 0.289 106 I C 0.204 176.318 176.117 -0.006 0.000 1.021 106 I CA -0.229 61.058 61.300 -0.022 0.000 1.224 106 I CB 0.835 38.827 38.000 -0.013 0.000 1.376 106 I HN 0.335 nan 8.210 nan 0.000 0.470 107 K N 6.137 126.541 120.400 0.006 0.000 2.376 107 K HA 0.312 4.632 4.320 0.000 0.000 0.257 107 K C -0.430 176.186 176.600 0.027 0.000 0.939 107 K CA -0.621 55.679 56.287 0.022 0.000 0.809 107 K CB 1.365 33.892 32.500 0.044 0.000 1.121 107 K HN 0.431 nan 8.250 nan 0.000 0.425 108 E N 2.136 122.350 120.200 0.022 0.000 2.324 108 E HA 0.132 4.482 4.350 0.000 0.000 0.271 108 E C 0.517 177.135 176.600 0.029 0.000 1.028 108 E CA 1.152 57.565 56.400 0.022 0.000 0.890 108 E CB 0.489 30.198 29.700 0.015 0.000 1.004 108 E HN 0.887 nan 8.360 nan 0.000 0.431 109 G N 3.137 111.956 108.800 0.032 0.000 2.234 109 G HA2 -0.330 3.630 3.960 0.000 0.000 0.235 109 G HA3 -0.330 3.630 3.960 0.000 0.000 0.235 109 G C 0.431 175.368 174.900 0.061 0.000 0.997 109 G CA 0.234 45.357 45.100 0.038 0.000 0.623 109 G HN 0.691 nan 8.290 nan 0.000 0.514 110 S N 1.028 116.774 115.700 0.076 0.000 2.561 110 S HA 0.214 4.684 4.470 0.000 0.000 0.294 110 S C 1.791 176.440 174.600 0.082 0.000 1.294 110 S CA 1.166 59.438 58.200 0.121 0.000 1.055 110 S CB 0.610 63.865 63.200 0.090 0.000 0.819 110 S HN 0.658 nan 8.310 nan 0.000 0.503 111 Q N 3.361 123.232 119.800 0.118 0.000 2.424 111 Q HA 0.038 4.378 4.340 0.000 0.000 0.204 111 Q C 1.325 177.298 176.000 -0.044 0.000 0.933 111 Q CA 0.194 56.030 55.803 0.055 0.000 0.929 111 Q CB -0.305 28.501 28.738 0.113 0.000 1.037 111 Q HN 0.639 nan 8.270 nan 0.000 0.511 112 L N 1.443 122.582 121.223 -0.140 0.000 2.549 112 L HA -0.055 4.285 4.340 0.000 0.000 0.229 112 L C 2.138 178.963 176.870 -0.075 0.000 1.158 112 L CA 1.155 55.879 54.840 -0.193 0.000 0.842 112 L CB -0.592 41.288 42.059 -0.298 0.000 0.952 112 L HN 0.030 nan 8.230 nan 0.000 0.452 113 K N -0.287 120.093 120.400 -0.033 0.000 2.044 113 K HA -0.205 4.116 4.320 0.000 0.000 0.210 113 K C 1.980 178.576 176.600 -0.007 0.000 1.049 113 K CA 1.359 57.643 56.287 -0.006 0.000 0.927 113 K CB -0.187 32.316 32.500 0.005 0.000 0.713 113 K HN 0.418 nan 8.250 nan 0.000 0.443 114 Q N 0.351 120.143 119.800 -0.014 0.000 2.135 114 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 114 Q C 2.049 178.036 176.000 -0.022 0.000 0.981 114 Q CA 1.513 57.308 55.803 -0.015 0.000 0.856 114 Q CB 0.089 28.819 28.738 -0.014 0.000 0.902 114 Q HN 0.502 nan 8.270 nan 0.000 0.425 115 Q N -0.370 119.412 119.800 -0.029 0.000 2.096 115 Q HA -0.044 4.296 4.340 0.000 0.000 0.197 115 Q C 2.140 178.131 176.000 -0.015 0.000 0.964 115 Q CA 0.681 56.464 55.803 -0.033 0.000 0.838 115 Q CB -0.037 28.673 28.738 -0.047 0.000 0.906 115 Q HN 0.380 nan 8.270 nan 0.000 0.444 116 I N 1.331 121.915 120.570 0.023 0.000 2.286 116 I HA -0.281 3.889 4.170 0.000 0.000 0.248 116 I C 2.374 178.513 176.117 0.036 0.000 1.115 116 I CA 1.290 62.657 61.300 0.110 0.000 1.392 116 I CB -0.161 37.919 38.000 0.134 0.000 1.065 116 I HN 0.254 nan 8.210 nan 0.000 0.418 117 Q N -0.205 119.597 119.800 0.003 0.000 2.172 117 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 117 Q C 2.362 178.325 176.000 -0.061 0.000 0.964 117 Q CA 1.329 57.119 55.803 -0.022 0.000 0.855 117 Q CB -0.016 28.714 28.738 -0.013 0.000 0.918 117 Q HN 0.412 nan 8.270 nan 0.000 0.444 118 S N 0.513 116.174 115.700 -0.066 0.000 2.423 118 S HA -0.067 4.403 4.470 0.000 0.000 0.231 118 S C 1.797 176.315 174.600 -0.137 0.000 1.014 118 S CA 0.610 58.761 58.200 -0.082 0.000 0.965 118 S CB 0.067 63.229 63.200 -0.063 0.000 0.785 118 S HN 0.242 nan 8.310 nan 0.000 0.495 119 I N 2.012 122.458 120.570 -0.207 0.000 2.235 119 I HA -0.066 4.104 4.170 0.000 0.000 0.241 119 I C 2.427 178.317 176.117 -0.379 0.000 1.085 119 I CA 1.146 62.234 61.300 -0.353 0.000 1.378 119 I CB -1.523 36.107 38.000 -0.617 0.000 1.076 119 I HN 0.323 nan 8.210 nan 0.000 0.415 120 Q N 0.290 119.877 119.800 -0.355 0.000 2.096 120 Q HA -0.281 4.059 4.340 0.000 0.000 0.208 120 Q C 2.183 178.078 176.000 -0.174 0.000 0.993 120 Q CA 1.900 57.553 55.803 -0.249 0.000 0.862 120 Q CB -0.284 28.384 28.738 -0.115 0.000 0.915 120 Q HN 0.587 nan 8.270 nan 0.000 0.416 121 Q N -0.228 119.493 119.800 -0.132 0.000 2.124 121 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 121 Q C 2.284 178.219 176.000 -0.108 0.000 0.977 121 Q CA 1.212 56.956 55.803 -0.097 0.000 0.850 121 Q CB -0.039 28.657 28.738 -0.070 0.000 0.901 121 Q HN 0.196 nan 8.270 nan 0.000 0.429 122 S N 0.558 116.177 115.700 -0.134 0.000 2.368 122 S HA -0.086 4.384 4.470 0.000 0.000 0.225 122 S C 1.878 176.390 174.600 -0.146 0.000 1.030 122 S CA 0.798 58.922 58.200 -0.126 0.000 0.999 122 S CB -0.115 62.997 63.200 -0.146 0.000 0.844 122 S HN 0.305 nan 8.310 nan 0.000 0.459 123 I N 0.908 121.360 120.570 -0.197 0.000 2.286 123 I HA -0.174 3.996 4.170 0.000 0.000 0.248 123 I C 2.499 178.506 176.117 -0.183 0.000 1.115 123 I CA 1.191 62.359 61.300 -0.219 0.000 1.392 123 I CB -0.443 37.393 38.000 -0.274 0.000 1.065 123 I HN 0.294 nan 8.210 nan 0.000 0.418 124 E N 1.176 121.291 120.200 -0.141 0.000 2.031 124 E HA -0.206 4.144 4.350 0.000 0.000 0.193 124 E C 2.269 178.818 176.600 -0.085 0.000 0.994 124 E CA 1.277 57.614 56.400 -0.104 0.000 0.800 124 E CB -0.044 29.611 29.700 -0.075 0.000 0.752 124 E HN 0.234 nan 8.360 nan 0.000 0.447 125 R N -0.111 120.344 120.500 -0.075 0.000 2.185 125 R HA -0.161 4.179 4.340 0.000 0.000 0.247 125 R C 2.257 178.525 176.300 -0.053 0.000 1.159 125 R CA 0.919 56.987 56.100 -0.053 0.000 0.988 125 R CB -0.324 29.948 30.300 -0.047 0.000 0.871 125 R HN 0.265 nan 8.270 nan 0.000 0.458 126 L N 0.314 121.483 121.223 -0.089 0.000 2.291 126 L HA -0.094 4.246 4.340 0.000 0.000 0.214 126 L C 1.718 178.543 176.870 -0.075 0.000 1.120 126 L CA 0.750 55.529 54.840 -0.102 0.000 0.799 126 L CB 0.010 41.959 42.059 -0.184 0.000 0.925 126 L HN 0.212 nan 8.230 nan 0.000 0.446 127 L N -1.370 119.813 121.223 -0.067 0.000 2.591 127 L HA 0.067 4.407 4.340 0.000 0.000 0.228 127 L C 1.389 178.293 176.870 0.057 0.000 1.133 127 L CA -0.432 54.414 54.840 0.010 0.000 0.880 127 L CB -0.316 41.725 42.059 -0.029 0.000 1.033 127 L HN 0.003 nan 8.230 nan 0.000 0.450 128 V N 0.000 119.932 119.914 0.030 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.317 62.300 0.029 0.000 1.235 128 V CB 0.000 31.840 31.823 0.028 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556