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 2nx8_1_A DATA FIRST_RESID 6 DATA SEQUENCE SFLMPYSLEE QTYFMQEALK ESEKSLQKAE IPIGCVIVKD GEIIGRGHNA DATA SEQUENCE REESNQAIMH AEMMAINEAN AHEGNWRLLD TTLFVTIEPC VMCSGAIGLA DATA SEQUENCE RIPHVIYGAS NQKFGGVDSL YQILTDERLN HRVQVERGLL AADCANIMQT DATA SEQUENCE FFRQGRERKK IAKHLIKE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.628 174.600 0.046 0.000 1.055 6 S CA 0.000 58.225 58.200 0.041 0.000 1.107 6 S CB 0.000 63.240 63.200 0.066 0.000 0.593 7 F N 5.060 124.981 119.950 -0.047 0.000 2.541 7 F HA 0.505 5.020 4.527 -0.019 0.000 0.378 7 F C -0.224 175.524 175.800 -0.087 0.000 1.068 7 F CA 0.053 58.013 58.000 -0.067 0.000 1.199 7 F CB 0.315 39.289 39.000 -0.043 0.000 1.091 7 F HN 0.285 nan 8.300 nan 0.000 0.555 8 L N 7.089 127.942 121.223 -0.617 0.000 2.379 8 L HA 0.436 4.766 4.340 -0.017 0.000 0.269 8 L C -0.136 176.428 176.870 -0.510 0.000 1.084 8 L CA -0.668 53.899 54.840 -0.455 0.000 0.802 8 L CB 1.467 43.273 42.059 -0.421 0.000 1.175 8 L HN 0.632 nan 8.230 nan 0.000 0.448 9 M N 3.307 122.779 119.600 -0.214 0.000 2.400 9 M HA 0.196 4.666 4.480 -0.017 0.000 0.241 9 M C -1.745 174.496 176.300 -0.099 0.000 1.158 9 M CA -1.046 54.211 55.300 -0.072 0.000 0.613 9 M CB 1.210 33.858 32.600 0.080 0.000 1.615 9 M HN 0.370 nan 8.290 nan 0.000 0.371 10 P HA -0.037 nan 4.420 nan 0.000 0.223 10 P C -0.645 176.274 177.300 -0.635 0.000 1.151 10 P CA 1.271 64.072 63.100 -0.498 0.000 0.787 10 P CB 0.181 31.445 31.700 -0.726 0.000 0.788 11 Y N -0.328 120.087 120.300 0.191 0.000 2.512 11 Y HA 0.324 4.864 4.550 -0.018 0.000 0.348 11 Y C 1.098 177.111 175.900 0.189 0.000 0.990 11 Y CA -1.321 56.914 58.100 0.225 0.000 1.033 11 Y CB 1.274 39.957 38.460 0.371 0.000 1.259 11 Y HN -0.177 nan 8.280 nan 0.000 0.461 12 S N 1.112 116.993 115.700 0.302 0.000 2.617 12 S HA 0.112 4.572 4.470 -0.017 0.000 0.259 12 S C 0.931 175.656 174.600 0.208 0.000 1.301 12 S CA -0.542 57.776 58.200 0.196 0.000 0.984 12 S CB 0.592 63.868 63.200 0.127 0.000 0.954 12 S HN 0.732 nan 8.310 nan 0.000 0.572 13 L N 0.584 121.898 121.223 0.152 0.000 2.141 13 L HA 0.047 4.377 4.340 -0.017 0.000 0.209 13 L C 2.217 179.147 176.870 0.100 0.000 1.094 13 L CA 1.851 56.774 54.840 0.138 0.000 0.763 13 L CB -1.189 40.931 42.059 0.101 0.000 0.908 13 L HN 0.783 nan 8.230 nan 0.000 0.437 14 E N -0.190 120.049 120.200 0.065 0.000 2.072 14 E HA -0.167 4.172 4.350 -0.017 0.000 0.191 14 E C 2.090 178.674 176.600 -0.026 0.000 0.985 14 E CA 1.390 57.800 56.400 0.016 0.000 0.801 14 E CB -0.162 29.536 29.700 -0.003 0.000 0.750 14 E HN 0.571 nan 8.360 nan 0.000 0.452 15 E N 0.582 120.776 120.200 -0.010 0.000 2.072 15 E HA -0.196 4.144 4.350 -0.017 0.000 0.191 15 E C 2.162 178.652 176.600 -0.183 0.000 0.985 15 E CA 0.943 57.254 56.400 -0.148 0.000 0.801 15 E CB -0.113 29.628 29.700 0.068 0.000 0.750 15 E HN 0.322 nan 8.360 nan 0.000 0.452 16 Q N 0.165 120.049 119.800 0.141 0.000 2.084 16 Q HA -0.137 4.193 4.340 -0.017 0.000 0.202 16 Q C 2.288 178.313 176.000 0.042 0.000 0.978 16 Q CA 1.723 57.696 55.803 0.282 0.000 0.844 16 Q CB -0.149 28.857 28.738 0.448 0.000 0.898 16 Q HN 0.241 nan 8.270 nan 0.000 0.426 17 T N 0.408 114.975 114.554 0.023 0.000 2.746 17 T HA -0.210 4.129 4.350 -0.017 0.000 0.267 17 T C 1.462 176.086 174.700 -0.126 0.000 1.039 17 T CA 1.426 63.515 62.100 -0.019 0.000 1.142 17 T CB -0.480 68.391 68.868 0.004 0.000 0.866 17 T HN 0.374 nan 8.240 nan 0.000 0.444 18 Y N 1.397 121.508 120.300 -0.316 0.000 2.128 18 Y HA -0.182 4.358 4.550 -0.017 0.000 0.284 18 Y C 1.804 177.446 175.900 -0.429 0.000 1.154 18 Y CA 1.149 59.000 58.100 -0.414 0.000 1.149 18 Y CB -0.672 37.420 38.460 -0.613 0.000 0.976 18 Y HN 0.162 nan 8.280 nan 0.000 0.505 19 F N -0.680 118.894 119.950 -0.627 0.000 2.134 19 F HA -0.201 4.316 4.527 -0.017 0.000 0.299 19 F C 2.435 177.793 175.800 -0.736 0.000 1.097 19 F CA 1.645 59.086 58.000 -0.932 0.000 1.264 19 F CB -1.120 36.914 39.000 -1.610 0.000 1.001 19 F HN 0.196 nan 8.300 nan 0.000 0.479 20 M N 0.228 119.626 119.600 -0.337 0.000 2.175 20 M HA -0.167 4.302 4.480 -0.017 0.000 0.264 20 M C 1.989 178.213 176.300 -0.125 0.000 1.063 20 M CA 1.673 56.922 55.300 -0.085 0.000 1.119 20 M CB -0.640 32.002 32.600 0.069 0.000 1.377 20 M HN 0.158 nan 8.290 nan 0.000 0.415 21 Q N -0.555 119.124 119.800 -0.203 0.000 2.167 21 Q HA -0.155 4.174 4.340 -0.017 0.000 0.202 21 Q C 1.849 177.708 176.000 -0.235 0.000 0.970 21 Q CA 1.155 56.845 55.803 -0.189 0.000 0.855 21 Q CB -0.172 28.452 28.738 -0.190 0.000 0.911 21 Q HN 0.489 nan 8.270 nan 0.000 0.438 22 E N 0.557 120.537 120.200 -0.366 0.000 2.106 22 E HA -0.119 4.221 4.350 -0.017 0.000 0.192 22 E C 1.854 178.353 176.600 -0.168 0.000 0.984 22 E CA 1.057 57.266 56.400 -0.317 0.000 0.806 22 E CB -0.081 29.372 29.700 -0.413 0.000 0.750 22 E HN 0.338 nan 8.360 nan 0.000 0.458 23 A N 0.677 123.419 122.820 -0.130 0.000 1.968 23 A HA -0.051 4.259 4.320 -0.017 0.000 0.217 23 A C 2.302 179.858 177.584 -0.046 0.000 1.169 23 A CA 0.619 52.625 52.037 -0.051 0.000 0.638 23 A CB -0.458 18.548 19.000 0.010 0.000 0.812 23 A HN 0.168 nan 8.150 nan 0.000 0.446 24 L N -0.779 120.406 121.223 -0.063 0.000 2.156 24 L HA -0.136 4.193 4.340 -0.017 0.000 0.208 24 L C 2.426 179.256 176.870 -0.068 0.000 1.095 24 L CA 1.249 56.057 54.840 -0.054 0.000 0.770 24 L CB -0.247 41.782 42.059 -0.050 0.000 0.914 24 L HN 0.340 nan 8.230 nan 0.000 0.439 25 K N -0.534 119.814 120.400 -0.086 0.000 2.148 25 K HA -0.138 4.172 4.320 -0.017 0.000 0.204 25 K C 1.954 178.497 176.600 -0.095 0.000 1.050 25 K CA 0.785 57.018 56.287 -0.089 0.000 0.942 25 K CB 0.053 32.495 32.500 -0.097 0.000 0.724 25 K HN 0.189 nan 8.250 nan 0.000 0.446 26 E N 0.496 120.648 120.200 -0.079 0.000 2.107 26 E HA -0.104 4.236 4.350 -0.017 0.000 0.191 26 E C 2.040 178.594 176.600 -0.077 0.000 0.982 26 E CA 0.732 57.089 56.400 -0.072 0.000 0.809 26 E CB -0.209 29.497 29.700 0.009 0.000 0.756 26 E HN 0.071 nan 8.360 nan 0.000 0.459 27 S N 0.672 116.338 115.700 -0.057 0.000 2.383 27 S HA -0.168 4.291 4.470 -0.017 0.000 0.229 27 S C 1.675 176.221 174.600 -0.091 0.000 1.030 27 S CA 1.140 59.301 58.200 -0.065 0.000 1.002 27 S CB -0.019 63.146 63.200 -0.059 0.000 0.829 27 S HN 0.271 nan 8.310 nan 0.000 0.467 28 E N 0.506 120.650 120.200 -0.092 0.000 2.150 28 E HA -0.117 4.223 4.350 -0.017 0.000 0.193 28 E C 2.123 178.654 176.600 -0.115 0.000 0.985 28 E CA 0.834 57.182 56.400 -0.088 0.000 0.814 28 E CB -0.030 29.624 29.700 -0.075 0.000 0.752 28 E HN 0.507 nan 8.360 nan 0.000 0.466 29 K N 0.577 120.865 120.400 -0.187 0.000 2.057 29 K HA -0.075 4.235 4.320 -0.017 0.000 0.207 29 K C 2.402 178.886 176.600 -0.194 0.000 1.049 29 K CA 1.272 57.393 56.287 -0.276 0.000 0.931 29 K CB -0.084 32.045 32.500 -0.619 0.000 0.714 29 K HN -0.063 nan 8.250 nan 0.000 0.440 30 S N 1.596 117.217 115.700 -0.133 0.000 2.356 30 S HA -0.134 4.326 4.470 -0.017 0.000 0.223 30 S C 1.893 176.454 174.600 -0.065 0.000 1.032 30 S CA 0.949 59.126 58.200 -0.038 0.000 1.005 30 S CB -0.291 62.877 63.200 -0.054 0.000 0.867 30 S HN 0.167 nan 8.310 nan 0.000 0.449 31 L N 2.018 123.194 121.223 -0.078 0.000 1.990 31 L HA -0.206 4.124 4.340 -0.017 0.000 0.213 31 L C 2.254 179.137 176.870 0.021 0.000 1.072 31 L CA 1.874 56.705 54.840 -0.016 0.000 0.755 31 L CB -0.816 41.233 42.059 -0.017 0.000 0.889 31 L HN 0.292 nan 8.230 nan 0.000 0.432 32 Q N -0.659 119.133 119.800 -0.014 0.000 2.234 32 Q HA -0.212 4.118 4.340 -0.017 0.000 0.206 32 Q C 1.387 177.391 176.000 0.008 0.000 0.980 32 Q CA 1.634 57.432 55.803 -0.008 0.000 0.869 32 Q CB -0.101 28.617 28.738 -0.033 0.000 0.912 32 Q HN 0.512 nan 8.270 nan 0.000 0.436 33 K N -0.490 119.917 120.400 0.011 0.000 2.446 33 K HA 0.328 4.638 4.320 -0.017 0.000 0.203 33 K C 0.090 176.726 176.600 0.060 0.000 1.027 33 K CA 0.351 56.655 56.287 0.029 0.000 1.166 33 K CB 0.826 33.343 32.500 0.030 0.000 0.869 33 K HN 0.142 nan 8.250 nan 0.000 0.504 34 A N 1.571 124.447 122.820 0.093 0.000 2.846 34 A HA -0.226 4.084 4.320 -0.017 0.000 0.287 34 A C -0.354 177.389 177.584 0.265 0.000 1.469 34 A CA 1.132 53.282 52.037 0.187 0.000 0.757 34 A CB -1.682 17.393 19.000 0.125 0.000 1.033 34 A HN 0.462 nan 8.150 nan 0.000 0.516 35 E N -0.412 119.842 120.200 0.090 0.000 2.359 35 E HA 0.540 4.880 4.350 -0.017 0.000 0.266 35 E C 0.189 176.346 176.600 -0.738 0.000 0.920 35 E CA -1.289 55.028 56.400 -0.138 0.000 0.788 35 E CB 0.916 30.566 29.700 -0.083 0.000 1.279 35 E HN 0.357 nan 8.360 nan 0.000 0.438 36 I N 3.558 123.547 120.570 -0.967 0.000 2.943 36 I HA -0.056 4.104 4.170 -0.017 0.000 0.296 36 I C -1.806 173.894 176.117 -0.696 0.000 1.220 36 I CA -0.680 59.911 61.300 -1.182 0.000 1.409 36 I CB -0.843 36.781 38.000 -0.626 0.000 1.374 36 I HN 0.150 nan 8.210 nan 0.000 0.545 37 P HA 0.307 nan 4.420 nan 0.000 0.252 37 P C -0.413 176.760 177.300 -0.213 0.000 1.727 37 P CA 0.202 63.112 63.100 -0.317 0.000 1.134 37 P CB 0.069 31.629 31.700 -0.235 0.000 1.876 38 I N 1.750 122.211 120.570 -0.181 0.000 2.498 38 I HA 0.562 4.721 4.170 -0.017 0.000 0.290 38 I C 0.637 176.720 176.117 -0.058 0.000 1.032 38 I CA -0.663 60.565 61.300 -0.120 0.000 1.073 38 I CB 2.609 40.512 38.000 -0.162 0.000 1.251 38 I HN 0.173 nan 8.210 nan 0.000 0.426 39 G N 3.681 112.466 108.800 -0.024 0.000 2.569 39 G HA2 0.662 4.612 3.960 -0.017 0.000 0.300 39 G HA3 0.662 4.612 3.960 -0.017 0.000 0.300 39 G C -1.888 173.023 174.900 0.019 0.000 1.269 39 G CA -0.500 44.605 45.100 0.010 0.000 0.959 39 G HN 0.682 nan 8.290 nan 0.000 0.478 40 C N 0.468 119.785 119.300 0.028 0.000 2.985 40 C HA 0.798 5.248 4.460 -0.017 0.000 0.332 40 C C -0.842 174.164 174.990 0.028 0.000 1.164 40 C CA -0.195 58.846 59.018 0.037 0.000 1.347 40 C CB 0.630 28.385 27.740 0.026 0.000 1.764 40 C HN 1.343 nan 8.230 nan 0.000 0.489 41 V N 3.955 123.896 119.914 0.045 0.000 2.841 41 V HA 0.726 4.836 4.120 -0.017 0.000 0.310 41 V C -0.928 175.180 176.094 0.023 0.000 1.090 41 V CA -0.560 61.741 62.300 0.002 0.000 0.930 41 V CB 1.746 33.533 31.823 -0.059 0.000 1.014 41 V HN 0.841 nan 8.190 nan 0.000 0.425 42 I N 4.067 124.615 120.570 -0.036 0.000 2.378 42 I HA 0.615 4.774 4.170 -0.017 0.000 0.291 42 I C -0.635 175.405 176.117 -0.128 0.000 0.992 42 I CA -0.921 60.350 61.300 -0.048 0.000 1.154 42 I CB 2.069 40.046 38.000 -0.038 0.000 1.315 42 I HN 0.488 nan 8.210 nan 0.000 0.448 43 V N 6.380 126.199 119.914 -0.159 0.000 2.513 43 V HA 0.459 4.569 4.120 -0.017 0.000 0.299 43 V C -0.255 175.786 176.094 -0.088 0.000 1.035 43 V CA -0.737 61.399 62.300 -0.274 0.000 0.889 43 V CB 2.016 33.400 31.823 -0.732 0.000 0.988 43 V HN 0.640 nan 8.190 nan 0.000 0.440 44 K N 2.761 123.131 120.400 -0.049 0.000 2.507 44 K HA 0.374 4.684 4.320 -0.017 0.000 0.252 44 K C -0.725 175.933 176.600 0.097 0.000 0.943 44 K CA -0.480 55.833 56.287 0.044 0.000 0.808 44 K CB 1.124 33.639 32.500 0.025 0.000 1.142 44 K HN 0.746 nan 8.250 nan 0.000 0.426 45 D N 3.570 124.068 120.400 0.163 0.000 2.708 45 D HA -0.189 4.440 4.640 -0.017 0.000 0.236 45 D C 0.582 177.030 176.300 0.248 0.000 1.146 45 D CA 1.743 55.848 54.000 0.175 0.000 0.662 45 D CB -1.109 39.754 40.800 0.104 0.000 1.059 45 D HN 1.122 nan 8.370 nan 0.000 0.428 46 G N -0.122 108.927 108.800 0.414 0.000 2.168 46 G HA2 -0.338 3.612 3.960 -0.017 0.000 0.263 46 G HA3 -0.338 3.612 3.960 -0.017 0.000 0.263 46 G C 0.024 175.069 174.900 0.242 0.000 0.977 46 G CA 0.798 46.138 45.100 0.401 0.000 0.659 46 G HN 0.527 nan 8.290 nan 0.000 0.533 47 E N -0.556 119.702 120.200 0.097 0.000 2.248 47 E HA 0.533 4.873 4.350 -0.017 0.000 0.267 47 E C 0.134 176.693 176.600 -0.068 0.000 0.877 47 E CA -1.040 55.397 56.400 0.061 0.000 0.759 47 E CB 1.781 31.510 29.700 0.048 0.000 1.182 47 E HN 0.268 nan 8.360 nan 0.000 0.418 48 I N 4.431 124.978 120.570 -0.039 0.000 2.533 48 I HA 0.004 4.163 4.170 -0.017 0.000 0.284 48 I C 1.255 177.260 176.117 -0.187 0.000 1.109 48 I CA 0.531 61.757 61.300 -0.123 0.000 1.412 48 I CB 0.278 38.257 38.000 -0.034 0.000 1.396 48 I HN 0.608 nan 8.210 nan 0.000 0.543 49 I N 2.489 122.914 120.570 -0.243 0.000 4.139 49 I HA 0.508 4.668 4.170 -0.017 0.000 0.335 49 I C 0.649 176.632 176.117 -0.223 0.000 1.327 49 I CA -0.153 60.892 61.300 -0.426 0.000 1.112 49 I CB 0.574 38.313 38.000 -0.435 0.000 1.058 49 I HN 0.505 nan 8.210 nan 0.000 0.396 50 G N 1.487 110.214 108.800 -0.122 0.000 2.766 50 G HA2 0.685 4.635 3.960 -0.017 0.000 0.297 50 G HA3 0.685 4.635 3.960 -0.017 0.000 0.297 50 G C -1.426 173.453 174.900 -0.035 0.000 1.431 50 G CA -0.755 44.313 45.100 -0.054 0.000 1.042 50 G HN 0.083 nan 8.290 nan 0.000 0.542 51 R N -0.088 120.406 120.500 -0.010 0.000 2.750 51 R HA 0.836 5.166 4.340 -0.017 0.000 0.281 51 R C -0.281 176.037 176.300 0.030 0.000 0.972 51 R CA -0.773 55.332 56.100 0.009 0.000 0.912 51 R CB 2.794 33.104 30.300 0.017 0.000 1.187 51 R HN 0.886 nan 8.270 nan 0.000 0.464 52 G N 1.186 110.015 108.800 0.047 0.000 2.673 52 G HA2 0.481 4.431 3.960 -0.017 0.000 0.292 52 G HA3 0.481 4.431 3.960 -0.017 0.000 0.292 52 G C -1.831 173.118 174.900 0.082 0.000 1.450 52 G CA -0.532 44.584 45.100 0.027 0.000 0.837 52 G HN 0.718 nan 8.290 nan 0.000 0.505 53 H N -1.035 118.014 119.070 -0.036 0.000 3.037 53 H HA 0.405 4.951 4.556 -0.017 0.000 0.355 53 H C -1.024 174.267 175.328 -0.062 0.000 1.263 53 H CA -0.924 55.088 56.048 -0.059 0.000 1.129 53 H CB 0.965 30.689 29.762 -0.063 0.000 1.861 53 H HN 0.473 nan 8.280 nan 0.000 0.546 54 N N 0.162 118.822 118.700 -0.067 0.000 2.454 54 N HA 0.311 5.041 4.740 -0.017 0.000 0.260 54 N C -0.151 175.307 175.510 -0.087 0.000 1.218 54 N CA 0.549 53.526 53.050 -0.122 0.000 0.904 54 N CB 0.697 39.069 38.487 -0.192 0.000 1.065 54 N HN 0.667 nan 8.380 nan 0.000 0.462 55 A N 2.902 125.659 122.820 -0.106 0.000 2.709 55 A HA 0.089 4.399 4.320 -0.017 0.000 0.241 55 A C 1.393 178.957 177.584 -0.033 0.000 0.879 55 A CA -0.522 51.478 52.037 -0.062 0.000 1.120 55 A CB 0.102 19.023 19.000 -0.133 0.000 1.226 55 A HN 0.774 nan 8.150 nan 0.000 0.468 56 R N 0.504 120.996 120.500 -0.013 0.000 2.080 56 R HA -0.161 4.169 4.340 -0.017 0.000 0.236 56 R C 1.381 177.683 176.300 0.004 0.000 1.137 56 R CA 2.061 58.163 56.100 0.003 0.000 0.943 56 R CB -0.015 30.300 30.300 0.026 0.000 0.846 56 R HN 0.479 nan 8.270 nan 0.000 0.431 57 E N 0.469 120.676 120.200 0.012 0.000 2.072 57 E HA -0.218 4.121 4.350 -0.017 0.000 0.191 57 E C 1.808 178.419 176.600 0.018 0.000 0.985 57 E CA 1.234 57.646 56.400 0.021 0.000 0.801 57 E CB -0.214 29.508 29.700 0.036 0.000 0.750 57 E HN 0.531 nan 8.360 nan 0.000 0.452 58 E N 0.751 120.962 120.200 0.018 0.000 2.072 58 E HA -0.134 4.206 4.350 -0.017 0.000 0.191 58 E C 1.907 178.513 176.600 0.009 0.000 0.985 58 E CA 1.555 57.967 56.400 0.020 0.000 0.801 58 E CB 0.095 29.815 29.700 0.032 0.000 0.750 58 E HN 0.177 nan 8.360 nan 0.000 0.452 59 S N -0.219 115.480 115.700 -0.001 0.000 2.501 59 S HA 0.010 4.470 4.470 -0.017 0.000 0.220 59 S C 0.783 175.378 174.600 -0.009 0.000 0.997 59 S CA 0.412 58.606 58.200 -0.009 0.000 0.919 59 S CB 0.065 63.250 63.200 -0.025 0.000 0.778 59 S HN 0.323 nan 8.310 nan 0.000 0.523 60 N N 0.944 119.640 118.700 -0.005 0.000 2.741 60 N HA -0.156 4.574 4.740 -0.017 0.000 0.251 60 N C -0.889 174.613 175.510 -0.014 0.000 1.112 60 N CA 0.971 54.018 53.050 -0.005 0.000 0.750 60 N CB -1.463 37.022 38.487 -0.003 0.000 1.119 60 N HN 0.707 nan 8.380 nan 0.000 0.561 61 Q N -0.553 119.235 119.800 -0.021 0.000 2.325 61 Q HA 0.596 4.926 4.340 -0.017 0.000 0.262 61 Q C 0.959 176.933 176.000 -0.042 0.000 0.968 61 Q CA 0.064 55.848 55.803 -0.033 0.000 0.877 61 Q CB 1.257 29.972 28.738 -0.039 0.000 1.253 61 Q HN 0.276 nan 8.270 nan 0.000 0.448 62 A N 3.540 126.328 122.820 -0.053 0.000 2.067 62 A HA -0.124 4.186 4.320 -0.017 0.000 0.219 62 A C 1.530 179.026 177.584 -0.147 0.000 1.158 62 A CA 1.178 53.169 52.037 -0.075 0.000 0.661 62 A CB -0.529 18.430 19.000 -0.070 0.000 0.801 62 A HN 0.861 nan 8.150 nan 0.000 0.452 63 I N -4.613 115.871 120.570 -0.143 0.000 3.793 63 I HA 0.287 4.447 4.170 -0.017 0.000 0.315 63 I C 1.063 177.078 176.117 -0.169 0.000 1.275 63 I CA 0.047 61.224 61.300 -0.205 0.000 1.214 63 I CB 0.027 37.944 38.000 -0.140 0.000 1.018 63 I HN 0.081 nan 8.210 nan 0.000 0.439 64 M N 2.684 122.230 119.600 -0.090 0.000 3.759 64 M HA 0.233 4.702 4.480 -0.017 0.000 0.190 64 M C -0.144 176.184 176.300 0.047 0.000 1.478 64 M CA 0.167 55.442 55.300 -0.043 0.000 1.691 64 M CB -1.668 30.901 32.600 -0.052 0.000 1.113 64 M HN 0.256 nan 8.290 nan 0.000 0.542 65 H N -0.598 118.408 119.070 -0.107 0.000 2.508 65 H HA 0.399 4.944 4.556 -0.018 0.000 0.358 65 H C 1.175 176.435 175.328 -0.112 0.000 1.212 65 H CA -0.243 55.739 56.048 -0.111 0.000 1.356 65 H CB 1.177 30.881 29.762 -0.097 0.000 1.525 65 H HN 0.526 nan 8.280 nan 0.000 0.578 66 A N 2.181 124.997 122.820 -0.006 0.000 1.892 66 A HA -0.270 4.039 4.320 -0.017 0.000 0.218 66 A C 2.021 179.599 177.584 -0.009 0.000 1.188 66 A CA 2.121 54.137 52.037 -0.034 0.000 0.631 66 A CB -0.533 18.449 19.000 -0.030 0.000 0.822 66 A HN 0.816 nan 8.150 nan 0.000 0.447 67 E N -0.492 119.716 120.200 0.015 0.000 2.085 67 E HA -0.177 4.162 4.350 -0.017 0.000 0.194 67 E C 2.073 178.674 176.600 0.002 0.000 0.994 67 E CA 1.548 57.954 56.400 0.011 0.000 0.801 67 E CB -0.327 29.383 29.700 0.015 0.000 0.743 67 E HN 0.520 nan 8.360 nan 0.000 0.453 68 M N -0.282 119.320 119.600 0.002 0.000 2.132 68 M HA -0.056 4.414 4.480 -0.017 0.000 0.263 68 M C 2.350 178.636 176.300 -0.023 0.000 1.065 68 M CA 1.409 56.699 55.300 -0.018 0.000 1.122 68 M CB -0.782 31.795 32.600 -0.038 0.000 1.365 68 M HN 0.252 nan 8.290 nan 0.000 0.411 69 M N -0.100 119.477 119.600 -0.037 0.000 2.132 69 M HA -0.131 4.338 4.480 -0.017 0.000 0.263 69 M C 2.137 178.421 176.300 -0.026 0.000 1.065 69 M CA 1.868 57.137 55.300 -0.052 0.000 1.122 69 M CB -0.167 32.366 32.600 -0.111 0.000 1.365 69 M HN 0.226 nan 8.290 nan 0.000 0.411 70 A N 0.595 123.405 122.820 -0.017 0.000 1.898 70 A HA -0.125 4.185 4.320 -0.017 0.000 0.216 70 A C 1.951 179.535 177.584 -0.000 0.000 1.181 70 A CA 1.459 53.492 52.037 -0.006 0.000 0.620 70 A CB -0.912 18.087 19.000 -0.002 0.000 0.819 70 A HN 0.598 nan 8.150 nan 0.000 0.442 71 I N 0.047 120.619 120.570 0.003 0.000 2.226 71 I HA -0.262 3.898 4.170 -0.017 0.000 0.245 71 I C 2.125 178.257 176.117 0.026 0.000 1.100 71 I CA 1.169 62.478 61.300 0.015 0.000 1.374 71 I CB -0.486 37.524 38.000 0.016 0.000 1.057 71 I HN 0.309 nan 8.210 nan 0.000 0.413 72 N N 0.686 119.396 118.700 0.017 0.000 2.104 72 N HA -0.236 4.494 4.740 -0.017 0.000 0.190 72 N C 1.774 177.303 175.510 0.032 0.000 1.024 72 N CA 1.361 54.425 53.050 0.024 0.000 0.853 72 N CB -0.303 38.189 38.487 0.008 0.000 1.008 72 N HN 0.430 nan 8.380 nan 0.000 0.424 73 E N 0.412 120.626 120.200 0.025 0.000 2.072 73 E HA -0.069 4.271 4.350 -0.017 0.000 0.191 73 E C 1.815 178.449 176.600 0.057 0.000 0.985 73 E CA 0.993 57.414 56.400 0.036 0.000 0.801 73 E CB -0.010 29.702 29.700 0.020 0.000 0.750 73 E HN 0.337 nan 8.360 nan 0.000 0.452 74 A N 1.224 124.067 122.820 0.037 0.000 1.902 74 A HA -0.202 4.108 4.320 -0.017 0.000 0.217 74 A C 1.904 179.537 177.584 0.081 0.000 1.181 74 A CA 1.507 53.572 52.037 0.046 0.000 0.623 74 A CB -0.540 18.467 19.000 0.012 0.000 0.818 74 A HN 0.241 nan 8.150 nan 0.000 0.443 75 N N 0.520 119.260 118.700 0.067 0.000 2.120 75 N HA -0.113 4.617 4.740 -0.017 0.000 0.188 75 N C 1.956 177.508 175.510 0.069 0.000 1.024 75 N CA 1.576 54.667 53.050 0.070 0.000 0.852 75 N CB -0.608 37.932 38.487 0.088 0.000 1.003 75 N HN 0.462 nan 8.380 nan 0.000 0.424 76 A N 0.678 123.541 122.820 0.071 0.000 1.883 76 A HA -0.223 4.086 4.320 -0.017 0.000 0.217 76 A C 2.102 179.724 177.584 0.063 0.000 1.186 76 A CA 1.954 54.027 52.037 0.059 0.000 0.624 76 A CB -1.116 17.918 19.000 0.056 0.000 0.822 76 A HN 0.470 nan 8.150 nan 0.000 0.444 77 H N -0.145 118.928 119.070 0.006 0.000 2.319 77 H HA -0.120 4.426 4.556 -0.017 0.000 0.297 77 H C 1.725 177.052 175.328 -0.002 0.000 1.097 77 H CA 2.107 58.157 56.048 0.003 0.000 1.285 77 H CB 0.099 29.863 29.762 0.003 0.000 1.368 77 H HN 0.408 nan 8.280 nan 0.000 0.495 78 E N -0.223 120.021 120.200 0.072 0.000 2.435 78 E HA 0.055 4.395 4.350 -0.017 0.000 0.195 78 E C 1.219 177.798 176.600 -0.036 0.000 1.029 78 E CA 0.715 57.117 56.400 0.003 0.000 0.865 78 E CB -0.143 29.578 29.700 0.036 0.000 0.833 78 E HN 0.687 nan 8.360 nan 0.000 0.510 79 G N 2.751 111.541 108.800 -0.017 0.000 2.323 79 G HA2 -0.287 3.663 3.960 -0.017 0.000 0.292 79 G HA3 -0.287 3.663 3.960 -0.017 0.000 0.292 79 G C -0.049 174.845 174.900 -0.009 0.000 1.040 79 G CA 0.790 45.884 45.100 -0.011 0.000 0.942 79 G HN 0.276 nan 8.290 nan 0.000 0.506 80 N N -0.900 117.794 118.700 -0.009 0.000 2.516 80 N HA 0.244 4.974 4.740 -0.017 0.000 0.268 80 N C 0.904 176.387 175.510 -0.044 0.000 1.096 80 N CA -0.577 52.433 53.050 -0.067 0.000 0.954 80 N CB 0.239 38.629 38.487 -0.160 0.000 1.676 80 N HN 0.303 nan 8.380 nan 0.000 0.490 81 W N 2.498 123.801 121.300 0.006 0.000 2.595 81 W HA 0.204 4.853 4.660 -0.018 0.000 0.257 81 W C -0.394 176.128 176.519 0.005 0.000 1.267 81 W CA -0.221 57.126 57.345 0.004 0.000 1.300 81 W CB -0.196 29.264 29.460 0.001 0.000 1.120 81 W HN 0.204 nan 8.180 nan 0.000 0.618 82 R N 1.552 121.545 120.500 -0.844 0.000 2.340 82 R HA 0.279 4.609 4.340 -0.017 0.000 0.300 82 R C -0.606 175.510 176.300 -0.307 0.000 1.069 82 R CA -0.580 55.042 56.100 -0.796 0.000 0.984 82 R CB 1.151 30.848 30.300 -1.007 0.000 1.003 82 R HN -0.106 nan 8.270 nan 0.000 0.459 83 L N 5.004 126.129 121.223 -0.162 0.000 2.892 83 L HA 0.298 4.628 4.340 -0.017 0.000 0.251 83 L C -0.511 176.320 176.870 -0.065 0.000 1.339 83 L CA 0.002 54.796 54.840 -0.078 0.000 0.900 83 L CB 0.271 42.316 42.059 -0.023 0.000 1.246 83 L HN 0.520 nan 8.230 nan 0.000 0.524 84 L N 0.387 121.555 121.223 -0.092 0.000 2.464 84 L HA 0.189 4.518 4.340 -0.017 0.000 0.264 84 L C 0.602 177.451 176.870 -0.036 0.000 1.199 84 L CA -0.337 54.464 54.840 -0.064 0.000 0.818 84 L CB 0.205 42.214 42.059 -0.083 0.000 1.102 84 L HN 0.410 nan 8.230 nan 0.000 0.473 85 D N 0.169 120.554 120.400 -0.024 0.000 2.751 85 D HA -0.157 4.472 4.640 -0.017 0.000 0.233 85 D C -0.111 176.201 176.300 0.021 0.000 1.149 85 D CA 0.943 54.937 54.000 -0.010 0.000 0.682 85 D CB -1.057 39.735 40.800 -0.014 0.000 1.068 85 D HN 0.622 nan 8.370 nan 0.000 0.429 86 T N -0.095 114.473 114.554 0.024 0.000 2.932 86 T HA 0.566 4.906 4.350 -0.017 0.000 0.289 86 T C 0.107 174.837 174.700 0.050 0.000 1.039 86 T CA -0.309 61.812 62.100 0.035 0.000 1.024 86 T CB 2.242 71.111 68.868 0.001 0.000 1.090 86 T HN -0.128 nan 8.240 nan 0.000 0.496 87 T N 2.528 117.102 114.554 0.033 0.000 2.841 87 T HA 0.553 4.893 4.350 -0.017 0.000 0.285 87 T C -0.980 173.619 174.700 -0.168 0.000 0.991 87 T CA -0.519 61.524 62.100 -0.094 0.000 0.966 87 T CB 0.969 69.799 68.868 -0.063 0.000 0.962 87 T HN 0.424 nan 8.240 nan 0.000 0.438 88 L N 4.040 125.107 121.223 -0.261 0.000 2.296 88 L HA 0.711 5.040 4.340 -0.017 0.000 0.286 88 L C -1.563 175.139 176.870 -0.279 0.000 1.023 88 L CA -0.727 54.021 54.840 -0.153 0.000 0.812 88 L CB 0.361 42.371 42.059 -0.083 0.000 1.223 88 L HN 0.520 nan 8.230 nan 0.000 0.421 89 F N 4.953 124.839 119.950 -0.106 0.000 2.444 89 F HA 0.615 5.133 4.527 -0.015 0.000 0.342 89 F C -0.100 175.688 175.800 -0.019 0.000 1.121 89 F CA -0.605 57.360 58.000 -0.058 0.000 0.997 89 F CB 1.934 40.900 39.000 -0.058 0.000 1.130 89 F HN 0.170 nan 8.300 nan 0.000 0.454 90 V N 3.441 123.455 119.914 0.167 0.000 2.686 90 V HA 0.258 4.368 4.120 -0.017 0.000 0.306 90 V C 0.686 176.864 176.094 0.140 0.000 1.065 90 V CA -0.230 62.141 62.300 0.119 0.000 0.894 90 V CB 2.047 33.913 31.823 0.071 0.000 1.004 90 V HN 0.916 nan 8.190 nan 0.000 0.424 91 T N 4.880 119.489 114.554 0.092 0.000 2.803 91 T HA 0.051 4.391 4.350 -0.017 0.000 0.269 91 T C 0.694 175.459 174.700 0.109 0.000 1.052 91 T CA 1.217 63.369 62.100 0.088 0.000 1.136 91 T CB -0.113 68.776 68.868 0.034 0.000 0.864 91 T HN 0.359 nan 8.240 nan 0.000 0.467 92 I N 1.152 121.763 120.570 0.068 0.000 2.689 92 I HA 0.369 4.529 4.170 -0.017 0.000 0.299 92 I C 0.048 176.115 176.117 -0.084 0.000 1.059 92 I CA -1.502 59.820 61.300 0.037 0.000 1.055 92 I CB 1.848 39.845 38.000 -0.004 0.000 1.243 92 I HN 0.338 nan 8.210 nan 0.000 0.425 93 E N 6.412 126.415 120.200 -0.329 0.000 2.694 93 E HA 0.017 4.357 4.350 -0.017 0.000 0.250 93 E C -2.229 174.175 176.600 -0.327 0.000 0.963 93 E CA -1.000 54.905 56.400 -0.825 0.000 0.949 93 E CB 0.497 29.615 29.700 -0.969 0.000 0.911 93 E HN 0.187 nan 8.360 nan 0.000 0.500 94 P HA -0.075 nan 4.420 nan 0.000 0.266 94 P C -0.139 177.143 177.300 -0.030 0.000 1.195 94 P CA -0.316 62.735 63.100 -0.081 0.000 0.768 94 P CB 0.332 32.002 31.700 -0.049 0.000 0.838 95 C N 1.441 120.764 119.300 0.038 0.000 2.711 95 C HA 0.154 4.603 4.460 -0.017 0.000 0.306 95 C C 2.045 177.056 174.990 0.035 0.000 1.479 95 C CA -0.292 58.779 59.018 0.088 0.000 2.271 95 C CB -0.784 27.041 27.740 0.141 0.000 2.155 95 C HN 0.435 nan 8.230 nan 0.000 0.674 96 V N 1.468 121.392 119.914 0.016 0.000 2.343 96 V HA -0.251 3.859 4.120 -0.017 0.000 0.247 96 V C 2.630 178.675 176.094 -0.082 0.000 1.051 96 V CA 2.699 64.944 62.300 -0.091 0.000 1.036 96 V CB -1.025 30.676 31.823 -0.204 0.000 0.654 96 V HN 0.948 nan 8.190 nan 0.000 0.451 97 M N -0.640 118.919 119.600 -0.069 0.000 2.086 97 M HA -0.233 4.237 4.480 -0.017 0.000 0.261 97 M C 2.272 178.533 176.300 -0.065 0.000 1.067 97 M CA 2.403 57.651 55.300 -0.087 0.000 1.116 97 M CB -0.412 32.104 32.600 -0.141 0.000 1.348 97 M HN 0.461 nan 8.290 nan 0.000 0.407 98 C N 0.138 119.416 119.300 -0.036 0.000 2.440 98 C HA -0.068 4.381 4.460 -0.017 0.000 0.278 98 C C 2.872 177.845 174.990 -0.030 0.000 1.295 98 C CA 1.228 60.235 59.018 -0.019 0.000 1.738 98 C CB -1.119 26.638 27.740 0.028 0.000 1.987 98 C HN 0.654 nan 8.230 nan 0.000 0.492 99 S N 0.845 116.527 115.700 -0.030 0.000 2.359 99 S HA -0.090 4.369 4.470 -0.017 0.000 0.224 99 S C 2.127 176.690 174.600 -0.060 0.000 1.035 99 S CA 1.654 59.832 58.200 -0.037 0.000 1.018 99 S CB -0.772 62.419 63.200 -0.016 0.000 0.876 99 S HN 0.757 nan 8.310 nan 0.000 0.448 100 G N 1.294 110.068 108.800 -0.043 0.000 2.440 100 G HA2 -0.095 3.855 3.960 -0.017 0.000 0.218 100 G HA3 -0.095 3.855 3.960 -0.017 0.000 0.218 100 G C 1.553 176.428 174.900 -0.042 0.000 1.154 100 G CA 0.990 46.078 45.100 -0.021 0.000 0.767 100 G HN 0.584 nan 8.290 nan 0.000 0.552 101 A N 0.781 123.573 122.820 -0.045 0.000 1.902 101 A HA 0.059 4.369 4.320 -0.017 0.000 0.217 101 A C 2.396 179.957 177.584 -0.039 0.000 1.181 101 A CA 1.258 53.275 52.037 -0.034 0.000 0.623 101 A CB -0.359 18.622 19.000 -0.031 0.000 0.818 101 A HN 0.375 nan 8.150 nan 0.000 0.443 102 I N -0.240 120.291 120.570 -0.064 0.000 2.264 102 I HA -0.232 3.928 4.170 -0.017 0.000 0.248 102 I C 2.638 178.667 176.117 -0.146 0.000 1.111 102 I CA 1.168 62.422 61.300 -0.077 0.000 1.382 102 I CB -0.545 37.410 38.000 -0.074 0.000 1.060 102 I HN 0.413 nan 8.210 nan 0.000 0.418 103 G N 0.823 109.438 108.800 -0.309 0.000 2.408 103 G HA2 -0.151 3.798 3.960 -0.017 0.000 0.217 103 G HA3 -0.151 3.798 3.960 -0.017 0.000 0.217 103 G C 1.691 176.499 174.900 -0.153 0.000 1.150 103 G CA 0.309 45.013 45.100 -0.660 0.000 0.776 103 G HN 0.272 nan 8.290 nan 0.000 0.542 104 L N 0.601 121.815 121.223 -0.016 0.000 2.201 104 L HA 0.036 4.366 4.340 -0.017 0.000 0.212 104 L C 3.134 180.143 176.870 0.233 0.000 1.105 104 L CA 0.788 55.688 54.840 0.100 0.000 0.775 104 L CB -0.161 41.917 42.059 0.032 0.000 0.913 104 L HN 0.302 nan 8.230 nan 0.000 0.440 105 A N -1.165 121.753 122.820 0.163 0.000 2.208 105 A HA -0.025 4.285 4.320 -0.017 0.000 0.209 105 A C 1.002 178.668 177.584 0.136 0.000 1.161 105 A CA -0.014 52.147 52.037 0.206 0.000 0.782 105 A CB -0.022 19.036 19.000 0.097 0.000 0.816 105 A HN 0.371 nan 8.150 nan 0.000 0.477 106 R N -1.759 118.809 120.500 0.114 0.000 3.776 106 R HA -0.155 4.175 4.340 -0.017 0.000 0.312 106 R C -0.547 175.759 176.300 0.011 0.000 1.181 106 R CA 0.695 56.835 56.100 0.066 0.000 0.836 106 R CB -2.986 27.348 30.300 0.056 0.000 1.324 106 R HN 0.592 nan 8.270 nan 0.000 0.501 107 I N 3.131 123.699 120.570 -0.003 0.000 2.505 107 I HA 0.003 4.163 4.170 -0.017 0.000 0.287 107 I C -0.378 175.737 176.117 -0.004 0.000 1.104 107 I CA -1.183 60.111 61.300 -0.009 0.000 1.387 107 I CB 0.694 38.682 38.000 -0.019 0.000 1.404 107 I HN -0.096 nan 8.210 nan 0.000 0.528 108 P HA -0.085 nan 4.420 nan 0.000 0.240 108 P C 0.059 177.384 177.300 0.042 0.000 1.190 108 P CA 1.066 64.171 63.100 0.008 0.000 0.781 108 P CB 0.318 32.009 31.700 -0.016 0.000 0.931 109 H N -0.990 118.029 119.070 -0.086 0.000 2.840 109 H HA 0.492 5.037 4.556 -0.018 0.000 0.340 109 H C -1.745 173.496 175.328 -0.146 0.000 1.004 109 H CA -0.829 55.146 56.048 -0.122 0.000 1.288 109 H CB 2.560 32.239 29.762 -0.138 0.000 1.607 109 H HN -0.248 nan 8.280 nan 0.000 0.522 110 V N 7.683 127.572 119.914 -0.043 0.000 2.588 110 V HA 0.494 4.603 4.120 -0.017 0.000 0.304 110 V C -1.164 174.798 176.094 -0.221 0.000 1.042 110 V CA -0.461 61.739 62.300 -0.167 0.000 0.877 110 V CB 1.551 33.368 31.823 -0.010 0.000 0.996 110 V HN 0.673 nan 8.190 nan 0.000 0.425 111 I N 8.429 128.769 120.570 -0.383 0.000 2.447 111 I HA 0.510 4.670 4.170 -0.017 0.000 0.287 111 I C -1.012 175.059 176.117 -0.077 0.000 1.023 111 I CA -0.666 60.443 61.300 -0.318 0.000 1.083 111 I CB 1.673 39.326 38.000 -0.577 0.000 1.245 111 I HN 0.798 nan 8.210 nan 0.000 0.434 112 Y N 3.247 123.526 120.300 -0.035 0.000 2.562 112 Y HA 0.868 5.406 4.550 -0.018 0.000 0.343 112 Y C 0.735 176.663 175.900 0.047 0.000 1.025 112 Y CA -0.848 57.261 58.100 0.016 0.000 1.082 112 Y CB 1.245 39.715 38.460 0.017 0.000 1.264 112 Y HN 0.502 nan 8.280 nan 0.000 0.478 113 G N 1.004 109.963 108.800 0.266 0.000 2.629 113 G HA2 0.339 4.289 3.960 -0.017 0.000 0.213 113 G HA3 0.339 4.289 3.960 -0.017 0.000 0.213 113 G C -0.016 175.023 174.900 0.233 0.000 1.425 113 G CA 0.082 45.284 45.100 0.170 0.000 0.929 113 G HN 0.984 nan 8.290 nan 0.000 0.527 114 A N -0.099 122.868 122.820 0.245 0.000 2.304 114 A HA 0.613 4.923 4.320 -0.017 0.000 0.301 114 A C 0.719 178.478 177.584 0.292 0.000 1.132 114 A CA 0.356 52.529 52.037 0.226 0.000 0.819 114 A CB 0.663 19.750 19.000 0.145 0.000 1.094 114 A HN 1.139 nan 8.150 nan 0.000 0.492 115 S N 0.778 116.636 115.700 0.264 0.000 2.614 115 S HA 0.221 4.681 4.470 -0.017 0.000 0.265 115 S C -0.068 174.575 174.600 0.070 0.000 1.303 115 S CA -0.405 57.904 58.200 0.181 0.000 1.000 115 S CB 0.448 63.765 63.200 0.195 0.000 0.935 115 S HN 0.733 nan 8.310 nan 0.000 0.551 116 N N 0.925 119.628 118.700 0.006 0.000 2.800 116 N HA 0.187 4.916 4.740 -0.017 0.000 0.240 116 N C 0.709 176.244 175.510 0.042 0.000 1.096 116 N CA -0.432 52.650 53.050 0.053 0.000 0.877 116 N CB 0.425 38.946 38.487 0.057 0.000 1.138 116 N HN 0.667 nan 8.380 nan 0.000 0.509 117 Q N 1.011 120.829 119.800 0.029 0.000 2.291 117 Q HA -0.106 4.223 4.340 -0.017 0.000 0.205 117 Q C 1.167 177.111 176.000 -0.093 0.000 0.970 117 Q CA 1.123 56.917 55.803 -0.015 0.000 0.876 117 Q CB 0.311 29.044 28.738 -0.009 0.000 0.935 117 Q HN 0.517 nan 8.270 nan 0.000 0.455 118 K N -0.705 119.598 120.400 -0.161 0.000 2.202 118 K HA 0.067 4.376 4.320 -0.017 0.000 0.201 118 K C 0.582 176.744 176.600 -0.730 0.000 1.051 118 K CA 0.689 56.669 56.287 -0.513 0.000 0.977 118 K CB 0.511 32.561 32.500 -0.750 0.000 0.792 118 K HN 0.120 nan 8.250 nan 0.000 0.469 119 F N -0.001 119.981 119.950 0.053 0.000 2.781 119 F HA 0.272 4.790 4.527 -0.015 0.000 0.322 119 F C 0.905 176.744 175.800 0.065 0.000 1.108 119 F CA -0.924 57.118 58.000 0.071 0.000 1.179 119 F CB 0.412 39.452 39.000 0.067 0.000 1.072 119 F HN -0.171 nan 8.300 nan 0.000 0.545 120 G N 0.785 109.680 108.800 0.158 0.000 2.254 120 G HA2 0.316 4.265 3.960 -0.017 0.000 0.253 120 G HA3 0.316 4.265 3.960 -0.017 0.000 0.253 120 G C 0.982 175.962 174.900 0.134 0.000 1.246 120 G CA 0.288 45.438 45.100 0.084 0.000 0.946 120 G HN 0.446 nan 8.290 nan 0.000 0.474 121 G N 0.926 109.786 108.800 0.100 0.000 3.277 121 G HA2 0.226 4.175 3.960 -0.017 0.000 0.243 121 G HA3 0.226 4.175 3.960 -0.017 0.000 0.243 121 G C 1.041 176.010 174.900 0.116 0.000 1.107 121 G CA 0.433 45.619 45.100 0.144 0.000 0.771 121 G HN 0.524 nan 8.290 nan 0.000 0.544 122 V N -0.182 119.768 119.914 0.060 0.000 2.788 122 V HA 0.129 4.238 4.120 -0.017 0.000 0.241 122 V C 1.607 177.775 176.094 0.123 0.000 1.083 122 V CA 1.406 63.756 62.300 0.083 0.000 1.103 122 V CB 0.398 32.254 31.823 0.054 0.000 0.800 122 V HN 0.181 nan 8.190 nan 0.000 0.476 123 D N -1.497 118.967 120.400 0.106 0.000 2.272 123 D HA 0.103 4.733 4.640 -0.017 0.000 0.308 123 D C 2.082 178.429 176.300 0.079 0.000 1.104 123 D CA 0.729 54.800 54.000 0.118 0.000 0.939 123 D CB 0.561 41.466 40.800 0.174 0.000 1.733 123 D HN 0.218 nan 8.370 nan 0.000 0.517 124 S N 1.411 117.149 115.700 0.063 0.000 2.380 124 S HA -0.028 4.431 4.470 -0.017 0.000 0.213 124 S C 2.163 176.766 174.600 0.006 0.000 1.037 124 S CA 0.946 59.167 58.200 0.035 0.000 1.034 124 S CB -0.350 62.865 63.200 0.026 0.000 1.022 124 S HN 0.146 nan 8.310 nan 0.000 0.418 125 L N -1.335 119.907 121.223 0.031 0.000 2.202 125 L HA 0.196 4.526 4.340 -0.017 0.000 0.205 125 L C 0.013 176.739 176.870 -0.241 0.000 1.083 125 L CA 0.712 55.506 54.840 -0.077 0.000 0.790 125 L CB -0.114 41.975 42.059 0.050 0.000 0.942 125 L HN 0.282 nan 8.230 nan 0.000 0.452 126 Y N -1.548 118.766 120.300 0.024 0.000 2.669 126 Y HA 0.425 4.979 4.550 0.006 0.000 0.335 126 Y C -0.394 175.531 175.900 0.041 0.000 1.116 126 Y CA -1.036 57.084 58.100 0.032 0.000 1.081 126 Y CB 1.234 39.717 38.460 0.037 0.000 1.297 126 Y HN -0.224 nan 8.280 nan 0.000 0.484 127 Q N 0.663 120.601 119.800 0.230 0.000 2.719 127 Q HA 0.420 4.750 4.340 -0.017 0.000 0.376 127 Q C 0.360 176.457 176.000 0.161 0.000 0.856 127 Q CA 0.149 56.048 55.803 0.159 0.000 1.038 127 Q CB 0.273 29.080 28.738 0.116 0.000 1.418 127 Q HN 0.691 nan 8.270 nan 0.000 0.395 128 I N -0.422 120.249 120.570 0.168 0.000 2.286 128 I HA -0.281 3.879 4.170 -0.017 0.000 0.248 128 I C 1.416 177.666 176.117 0.223 0.000 1.115 128 I CA 1.327 62.728 61.300 0.167 0.000 1.392 128 I CB -0.047 38.017 38.000 0.106 0.000 1.065 128 I HN 0.439 nan 8.210 nan 0.000 0.418 129 L N 0.267 121.579 121.223 0.149 0.000 2.465 129 L HA -0.081 4.249 4.340 -0.017 0.000 0.224 129 L C 1.786 178.757 176.870 0.167 0.000 1.145 129 L CA 1.330 56.245 54.840 0.124 0.000 0.834 129 L CB -0.798 41.303 42.059 0.070 0.000 0.944 129 L HN 0.454 nan 8.230 nan 0.000 0.451 130 T N -5.976 108.671 114.554 0.154 0.000 3.170 130 T HA 0.075 4.415 4.350 -0.017 0.000 0.288 130 T C 0.350 175.112 174.700 0.104 0.000 0.992 130 T CA -0.548 61.627 62.100 0.125 0.000 0.909 130 T CB 0.015 68.945 68.868 0.103 0.000 1.133 130 T HN 0.006 nan 8.240 nan 0.000 0.530 131 D N 2.168 122.635 120.400 0.111 0.000 2.371 131 D HA 0.067 4.697 4.640 -0.017 0.000 0.256 131 D C 0.882 177.188 176.300 0.009 0.000 1.193 131 D CA 0.122 54.158 54.000 0.060 0.000 0.881 131 D CB 1.155 41.990 40.800 0.058 0.000 1.143 131 D HN 0.400 nan 8.370 nan 0.000 0.473 132 E N 3.268 123.474 120.200 0.010 0.000 2.106 132 E HA -0.190 4.150 4.350 -0.017 0.000 0.192 132 E C 1.900 178.477 176.600 -0.038 0.000 0.984 132 E CA 0.786 57.182 56.400 -0.007 0.000 0.806 132 E CB 0.200 29.903 29.700 0.006 0.000 0.750 132 E HN 0.526 nan 8.360 nan 0.000 0.458 133 R N 0.722 121.200 120.500 -0.037 0.000 2.103 133 R HA -0.124 4.206 4.340 -0.017 0.000 0.242 133 R C 2.186 178.425 176.300 -0.102 0.000 1.142 133 R CA 1.175 57.245 56.100 -0.050 0.000 0.960 133 R CB -0.403 29.878 30.300 -0.032 0.000 0.858 133 R HN 0.173 nan 8.270 nan 0.000 0.439 134 L N 0.553 121.665 121.223 -0.185 0.000 2.591 134 L HA 0.099 4.429 4.340 -0.017 0.000 0.228 134 L C 0.370 176.989 176.870 -0.419 0.000 1.133 134 L CA -0.021 54.588 54.840 -0.385 0.000 0.880 134 L CB -0.346 41.313 42.059 -0.667 0.000 1.033 134 L HN 0.316 nan 8.230 nan 0.000 0.450 135 N N -0.162 118.420 118.700 -0.198 0.000 2.713 135 N HA -0.237 4.493 4.740 -0.017 0.000 0.251 135 N C -0.007 175.504 175.510 0.001 0.000 1.117 135 N CA 0.520 53.524 53.050 -0.076 0.000 0.770 135 N CB -1.108 37.356 38.487 -0.038 0.000 1.137 135 N HN 0.327 nan 8.380 nan 0.000 0.566 136 H N 0.259 119.349 119.070 0.033 0.000 2.929 136 H HA 0.249 4.794 4.556 -0.018 0.000 0.317 136 H C 0.892 176.241 175.328 0.035 0.000 1.031 136 H CA 0.179 56.249 56.048 0.037 0.000 1.466 136 H CB 0.917 30.702 29.762 0.039 0.000 1.482 136 H HN 0.152 nan 8.280 nan 0.000 0.561 137 R N 3.249 123.842 120.500 0.154 0.000 2.886 137 R HA 0.236 4.566 4.340 -0.017 0.000 0.306 137 R C -1.346 174.991 176.300 0.063 0.000 1.300 137 R CA -0.384 55.770 56.100 0.089 0.000 1.441 137 R CB -0.546 29.789 30.300 0.059 0.000 1.328 137 R HN 0.294 nan 8.270 nan 0.000 0.629 138 V N 1.698 121.656 119.914 0.073 0.000 2.583 138 V HA 0.205 4.315 4.120 -0.017 0.000 0.287 138 V C 0.477 176.599 176.094 0.047 0.000 1.051 138 V CA -0.344 61.984 62.300 0.047 0.000 1.010 138 V CB 1.468 33.317 31.823 0.044 0.000 0.988 138 V HN 0.435 nan 8.190 nan 0.000 0.478 139 Q N 3.731 123.537 119.800 0.011 0.000 2.314 139 Q HA 0.431 4.761 4.340 -0.017 0.000 0.257 139 Q C -1.240 174.826 176.000 0.110 0.000 0.975 139 Q CA -0.361 55.439 55.803 -0.005 0.000 0.933 139 Q CB 1.313 29.896 28.738 -0.258 0.000 1.195 139 Q HN 0.635 nan 8.270 nan 0.000 0.426 140 V N 4.644 124.638 119.914 0.133 0.000 2.435 140 V HA 0.395 4.504 4.120 -0.017 0.000 0.290 140 V C -0.442 175.725 176.094 0.122 0.000 1.030 140 V CA -0.547 61.834 62.300 0.135 0.000 0.881 140 V CB 1.609 33.523 31.823 0.152 0.000 0.983 140 V HN 0.831 nan 8.190 nan 0.000 0.445 141 E N 4.750 124.973 120.200 0.039 0.000 2.266 141 E HA 0.692 5.032 4.350 -0.017 0.000 0.268 141 E C -0.861 175.576 176.600 -0.272 0.000 0.879 141 E CA -0.916 55.480 56.400 -0.008 0.000 0.762 141 E CB 2.896 32.654 29.700 0.098 0.000 1.199 141 E HN 0.744 nan 8.360 nan 0.000 0.422 142 R N 0.208 120.512 120.500 -0.327 0.000 2.836 142 R HA 0.726 5.056 4.340 -0.017 0.000 0.269 142 R C 0.342 176.486 176.300 -0.260 0.000 1.010 142 R CA -0.334 55.399 56.100 -0.612 0.000 0.930 142 R CB 1.500 31.230 30.300 -0.950 0.000 1.218 142 R HN 0.702 nan 8.270 nan 0.000 0.473 143 G N 0.313 108.998 108.800 -0.192 0.000 2.213 143 G HA2 -0.219 3.731 3.960 -0.017 0.000 0.226 143 G HA3 -0.219 3.731 3.960 -0.017 0.000 0.226 143 G C -0.019 174.881 174.900 0.001 0.000 0.992 143 G CA -0.003 45.069 45.100 -0.047 0.000 0.632 143 G HN 0.459 nan 8.290 nan 0.000 0.511 144 L N 2.288 123.514 121.223 0.005 0.000 2.654 144 L HA 0.292 4.622 4.340 -0.017 0.000 0.271 144 L C 1.499 178.408 176.870 0.064 0.000 1.169 144 L CA 0.444 55.319 54.840 0.058 0.000 0.947 144 L CB -0.018 42.107 42.059 0.110 0.000 1.232 144 L HN 0.459 nan 8.230 nan 0.000 0.486 145 L N 3.757 125.011 121.223 0.052 0.000 3.843 145 L HA -0.343 3.986 4.340 -0.017 0.000 0.411 145 L C 1.720 178.621 176.870 0.051 0.000 1.205 145 L CA 0.360 55.227 54.840 0.044 0.000 0.945 145 L CB -1.727 40.355 42.059 0.038 0.000 1.929 145 L HN 0.832 nan 8.230 nan 0.000 0.934 146 A N 0.125 122.978 122.820 0.055 0.000 1.917 146 A HA -0.109 4.201 4.320 -0.017 0.000 0.219 146 A C 2.420 180.042 177.584 0.062 0.000 1.182 146 A CA 2.513 54.591 52.037 0.068 0.000 0.633 146 A CB -0.293 18.747 19.000 0.067 0.000 0.819 146 A HN 0.758 nan 8.150 nan 0.000 0.448 147 A N -0.104 122.746 122.820 0.049 0.000 1.883 147 A HA -0.233 4.077 4.320 -0.017 0.000 0.217 147 A C 1.821 179.430 177.584 0.042 0.000 1.186 147 A CA 1.968 54.032 52.037 0.045 0.000 0.624 147 A CB -0.601 18.420 19.000 0.035 0.000 0.822 147 A HN 0.522 nan 8.150 nan 0.000 0.444 148 D N -0.530 119.891 120.400 0.035 0.000 2.117 148 D HA -0.099 4.531 4.640 -0.017 0.000 0.198 148 D C 2.089 178.406 176.300 0.029 0.000 0.982 148 D CA 1.422 55.437 54.000 0.026 0.000 0.828 148 D CB -0.559 40.251 40.800 0.015 0.000 0.967 148 D HN 0.460 nan 8.370 nan 0.000 0.464 149 C N 1.249 120.573 119.300 0.040 0.000 2.425 149 C HA -0.018 4.432 4.460 -0.017 0.000 0.277 149 C C 2.885 177.905 174.990 0.050 0.000 1.280 149 C CA 0.799 59.843 59.018 0.043 0.000 1.744 149 C CB -0.923 26.858 27.740 0.068 0.000 1.989 149 C HN 0.352 nan 8.230 nan 0.000 0.491 150 A N 0.282 123.142 122.820 0.067 0.000 1.970 150 A HA -0.133 4.177 4.320 -0.017 0.000 0.216 150 A C 2.091 179.726 177.584 0.083 0.000 1.170 150 A CA 1.413 53.502 52.037 0.087 0.000 0.645 150 A CB -0.775 18.281 19.000 0.093 0.000 0.816 150 A HN 0.744 nan 8.150 nan 0.000 0.447 151 N N 0.017 118.754 118.700 0.061 0.000 2.106 151 N HA -0.131 4.598 4.740 -0.017 0.000 0.188 151 N C 1.826 177.363 175.510 0.044 0.000 1.029 151 N CA 1.524 54.606 53.050 0.054 0.000 0.848 151 N CB -0.162 38.347 38.487 0.038 0.000 1.007 151 N HN 0.516 nan 8.380 nan 0.000 0.423 152 I N 0.468 121.052 120.570 0.023 0.000 2.454 152 I HA -0.235 3.925 4.170 -0.017 0.000 0.254 152 I C 2.291 178.401 176.117 -0.011 0.000 1.156 152 I CA 0.749 62.050 61.300 0.003 0.000 1.433 152 I CB 0.076 38.064 38.000 -0.020 0.000 1.082 152 I HN 0.240 nan 8.210 nan 0.000 0.432 153 M N 0.302 119.895 119.600 -0.011 0.000 2.156 153 M HA -0.232 4.237 4.480 -0.017 0.000 0.264 153 M C 2.200 178.475 176.300 -0.042 0.000 1.067 153 M CA 1.817 57.069 55.300 -0.080 0.000 1.131 153 M CB -0.421 32.197 32.600 0.031 0.000 1.368 153 M HN 0.232 nan 8.290 nan 0.000 0.416 154 Q N -1.187 118.696 119.800 0.138 0.000 2.084 154 Q HA -0.177 4.152 4.340 -0.017 0.000 0.202 154 Q C 1.587 177.670 176.000 0.138 0.000 0.978 154 Q CA 2.238 58.183 55.803 0.236 0.000 0.844 154 Q CB -0.130 28.710 28.738 0.170 0.000 0.898 154 Q HN 0.515 nan 8.270 nan 0.000 0.426 155 T N 0.663 115.259 114.554 0.071 0.000 2.720 155 T HA -0.181 4.158 4.350 -0.017 0.000 0.268 155 T C 1.238 175.954 174.700 0.027 0.000 1.037 155 T CA 1.364 63.491 62.100 0.046 0.000 1.144 155 T CB -0.484 68.406 68.868 0.035 0.000 0.864 155 T HN 0.397 nan 8.240 nan 0.000 0.444 156 F N 1.592 121.437 119.950 -0.176 0.000 2.095 156 F HA -0.115 4.401 4.527 -0.018 0.000 0.298 156 F C 1.663 177.346 175.800 -0.194 0.000 1.104 156 F CA 1.153 58.999 58.000 -0.256 0.000 1.232 156 F CB -0.646 38.077 39.000 -0.461 0.000 0.987 156 F HN 0.097 nan 8.300 nan 0.000 0.475 157 F N 0.564 120.433 119.950 -0.136 0.000 2.171 157 F HA -0.073 4.443 4.527 -0.018 0.000 0.300 157 F C 2.735 178.419 175.800 -0.192 0.000 1.090 157 F CA 1.591 59.451 58.000 -0.232 0.000 1.293 157 F CB -1.175 37.811 39.000 -0.023 0.000 1.013 157 F HN -0.048 nan 8.300 nan 0.000 0.486 158 R N 0.522 121.058 120.500 0.060 0.000 2.066 158 R HA -0.163 4.167 4.340 -0.017 0.000 0.232 158 R C 2.091 178.365 176.300 -0.044 0.000 1.131 158 R CA 1.586 57.697 56.100 0.018 0.000 0.955 158 R CB -0.316 30.002 30.300 0.030 0.000 0.851 158 R HN 0.332 nan 8.270 nan 0.000 0.432 159 Q N -0.877 118.872 119.800 -0.086 0.000 2.170 159 Q HA -0.094 4.235 4.340 -0.017 0.000 0.203 159 Q C 2.005 177.917 176.000 -0.147 0.000 0.976 159 Q CA 1.373 57.118 55.803 -0.097 0.000 0.858 159 Q CB -0.138 28.552 28.738 -0.080 0.000 0.907 159 Q HN 0.535 nan 8.270 nan 0.000 0.433 160 G N 0.973 109.610 108.800 -0.271 0.000 2.418 160 G HA2 -0.244 3.706 3.960 -0.017 0.000 0.217 160 G HA3 -0.244 3.706 3.960 -0.017 0.000 0.217 160 G C 1.378 176.208 174.900 -0.117 0.000 1.158 160 G CA 0.341 45.280 45.100 -0.268 0.000 0.771 160 G HN 0.187 nan 8.290 nan 0.000 0.545 161 R N 0.444 120.898 120.500 -0.077 0.000 2.092 161 R HA -0.022 4.307 4.340 -0.017 0.000 0.231 161 R C 2.489 178.772 176.300 -0.030 0.000 1.119 161 R CA 1.315 57.393 56.100 -0.036 0.000 0.970 161 R CB -0.277 30.012 30.300 -0.018 0.000 0.864 161 R HN 0.492 nan 8.270 nan 0.000 0.440 162 E N 0.431 120.610 120.200 -0.036 0.000 2.072 162 E HA -0.153 4.187 4.350 -0.017 0.000 0.191 162 E C 2.113 178.701 176.600 -0.020 0.000 0.985 162 E CA 0.881 57.265 56.400 -0.026 0.000 0.801 162 E CB -0.046 29.638 29.700 -0.026 0.000 0.750 162 E HN 0.298 nan 8.360 nan 0.000 0.452 163 R N 1.003 121.485 120.500 -0.030 0.000 2.092 163 R HA -0.094 4.236 4.340 -0.017 0.000 0.231 163 R C 2.392 178.689 176.300 -0.004 0.000 1.119 163 R CA 1.055 57.145 56.100 -0.017 0.000 0.970 163 R CB -0.202 30.083 30.300 -0.026 0.000 0.864 163 R HN 0.033 nan 8.270 nan 0.000 0.440 164 K N 1.463 121.857 120.400 -0.011 0.000 2.148 164 K HA -0.160 4.150 4.320 -0.017 0.000 0.204 164 K C 1.979 178.587 176.600 0.013 0.000 1.050 164 K CA 1.311 57.599 56.287 0.001 0.000 0.942 164 K CB 0.101 32.597 32.500 -0.005 0.000 0.724 164 K HN -0.032 nan 8.250 nan 0.000 0.446 165 K N 0.642 121.048 120.400 0.010 0.000 2.103 165 K HA -0.024 4.286 4.320 -0.017 0.000 0.204 165 K C 2.026 178.654 176.600 0.046 0.000 1.052 165 K CA 0.981 57.280 56.287 0.020 0.000 0.945 165 K CB 0.026 32.527 32.500 0.002 0.000 0.722 165 K HN 0.128 nan 8.250 nan 0.000 0.443 166 I N 0.744 121.337 120.570 0.038 0.000 2.252 166 I HA -0.234 3.926 4.170 -0.017 0.000 0.245 166 I C 2.418 178.593 176.117 0.096 0.000 1.102 166 I CA 1.104 62.446 61.300 0.070 0.000 1.385 166 I CB -0.354 37.671 38.000 0.041 0.000 1.064 166 I HN 0.211 nan 8.210 nan 0.000 0.414 167 A N 0.810 123.663 122.820 0.054 0.000 1.902 167 A HA -0.267 4.043 4.320 -0.017 0.000 0.217 167 A C 2.398 180.005 177.584 0.039 0.000 1.181 167 A CA 1.933 53.993 52.037 0.039 0.000 0.623 167 A CB -0.541 18.474 19.000 0.024 0.000 0.818 167 A HN 0.367 nan 8.150 nan 0.000 0.443 168 K N -1.156 119.273 120.400 0.049 0.000 2.097 168 K HA -0.255 4.055 4.320 -0.017 0.000 0.206 168 K C 1.999 178.633 176.600 0.057 0.000 1.049 168 K CA 1.818 58.131 56.287 0.043 0.000 0.933 168 K CB -0.312 32.214 32.500 0.043 0.000 0.717 168 K HN 0.690 nan 8.250 nan 0.000 0.442 169 H N 0.533 119.602 119.070 -0.001 0.000 2.357 169 H HA -0.022 4.523 4.556 -0.017 0.000 0.301 169 H C 1.797 177.125 175.328 -0.000 0.000 1.082 169 H CA 1.788 57.836 56.048 -0.001 0.000 1.342 169 H CB -0.083 29.678 29.762 -0.001 0.000 1.389 169 H HN 0.143 nan 8.280 nan 0.000 0.511 170 L N -0.194 120.954 121.223 -0.125 0.000 2.156 170 L HA -0.111 4.219 4.340 -0.017 0.000 0.208 170 L C 2.139 178.932 176.870 -0.128 0.000 1.095 170 L CA 0.402 55.143 54.840 -0.165 0.000 0.770 170 L CB -0.246 41.795 42.059 -0.030 0.000 0.914 170 L HN 0.350 nan 8.230 nan 0.000 0.439 171 I N 0.310 120.835 120.570 -0.074 0.000 2.202 171 I HA -0.265 3.894 4.170 -0.017 0.000 0.242 171 I C 2.530 178.607 176.117 -0.066 0.000 1.091 171 I CA 1.354 62.624 61.300 -0.051 0.000 1.368 171 I CB -0.889 37.097 38.000 -0.023 0.000 1.058 171 I HN 0.328 nan 8.210 nan 0.000 0.410 172 K N 0.800 121.152 120.400 -0.079 0.000 1.969 172 K HA -0.157 4.153 4.320 -0.017 0.000 0.223 172 K C 0.484 177.027 176.600 -0.094 0.000 1.048 172 K CA 1.486 57.730 56.287 -0.071 0.000 0.983 172 K CB 0.245 32.709 32.500 -0.059 0.000 0.738 172 K HN 0.344 nan 8.250 nan 0.000 0.446 173 E N 0.000 120.101 120.200 -0.164 0.000 2.725 173 E HA 0.000 4.340 4.350 -0.017 0.000 0.291 173 E CA 0.000 56.313 56.400 -0.144 0.000 0.976 173 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 173 E HN 0.000 nan 8.360 nan 0.000 0.440