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 1ezx_1_C DATA FIRST_RESID 42 DATA SEQUENCE cGGSLINSQW VVSAAHcYKS XXXXXXXXXX XXXXXXXXXX XXXASKSIVH DATA SEQUENCE PSYNSNTLNN DIMLIKLKXX XXXXXXXXXI SLPTXScASX AGTQcLIXXX DATA SEQUENCE XXXXXXXXXX XXXXXCLKAP ILSDSScKSA YPGQITSNMF cAYLXXXXXc DATA SEQUENCE QGDSGGPVVc SGKXXXXLQG IVSWGSXGcQ KXXPGVYTKV cNYVSWIKQT DATA SEQUENCE IASN 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 42 c HA 0.000 nan 4.570 nan 0.000 0.325 42 c C 0.000 174.065 174.090 -0.042 0.000 1.270 42 c CA 0.000 56.273 56.329 -0.093 0.000 1.963 42 c CB 0.000 42.393 42.510 -0.195 0.000 2.134 43 G N -0.055 108.734 108.800 -0.018 0.000 2.740 43 G HA2 0.633 4.593 3.960 0.000 0.000 0.296 43 G HA3 0.633 4.593 3.960 0.000 0.000 0.296 43 G C -0.085 174.839 174.900 0.040 0.000 1.439 43 G CA 0.505 45.617 45.100 0.021 0.000 1.066 43 G HN 1.230 nan 8.290 nan 0.000 0.527 44 G N -0.103 108.733 108.800 0.060 0.000 2.529 44 G HA2 0.506 4.466 3.960 0.000 0.000 0.234 44 G HA3 0.506 4.466 3.960 0.000 0.000 0.234 44 G C 0.119 175.053 174.900 0.058 0.000 1.527 44 G CA 0.422 45.561 45.100 0.065 0.000 1.062 44 G HN 1.641 nan 8.290 nan 0.000 0.558 45 S N -1.673 114.062 115.700 0.059 0.000 2.388 45 S HA 0.245 4.715 4.470 0.000 0.000 0.279 45 S C -1.092 173.546 174.600 0.064 0.000 0.987 45 S CA -0.742 57.493 58.200 0.059 0.000 0.993 45 S CB -0.051 63.189 63.200 0.067 0.000 1.207 45 S HN 0.481 nan 8.310 nan 0.000 0.425 46 L N 5.734 126.989 121.223 0.054 0.000 2.462 46 L HA 0.341 4.681 4.340 0.000 0.000 0.272 46 L C 1.544 178.454 176.870 0.066 0.000 1.166 46 L CA 0.523 55.399 54.840 0.060 0.000 0.880 46 L CB 0.399 42.483 42.059 0.042 0.000 1.142 46 L HN 0.793 nan 8.230 nan 0.000 0.473 47 I N -0.313 120.308 120.570 0.085 0.000 4.057 47 I HA 0.369 4.539 4.170 0.000 0.000 0.334 47 I C 0.129 176.287 176.117 0.069 0.000 1.308 47 I CA -0.195 61.147 61.300 0.071 0.000 1.125 47 I CB -0.023 38.017 38.000 0.067 0.000 1.034 47 I HN 0.747 nan 8.210 nan 0.000 0.401 48 N N -1.097 117.657 118.700 0.090 0.000 3.227 48 N HA 0.067 4.807 4.740 0.000 0.000 0.241 48 N C 0.281 175.840 175.510 0.082 0.000 1.480 48 N CA -0.084 53.017 53.050 0.086 0.000 0.886 48 N CB 0.964 39.513 38.487 0.104 0.000 1.406 48 N HN -0.204 nan 8.380 nan 0.000 0.514 49 S N -1.112 114.625 115.700 0.062 0.000 2.420 49 S HA -0.206 4.264 4.470 0.000 0.000 0.237 49 S C 0.864 175.467 174.600 0.005 0.000 1.023 49 S CA 2.098 60.316 58.200 0.031 0.000 0.991 49 S CB -0.310 62.904 63.200 0.023 0.000 0.792 49 S HN 0.594 nan 8.310 nan 0.000 0.488 50 Q N -2.064 117.750 119.800 0.025 0.000 2.431 50 Q HA 0.175 4.515 4.340 0.000 0.000 0.244 50 Q C -0.658 175.180 176.000 -0.271 0.000 0.880 50 Q CA -0.075 55.646 55.803 -0.137 0.000 0.954 50 Q CB 0.467 29.084 28.738 -0.200 0.000 1.105 50 Q HN 0.523 nan 8.270 nan 0.000 0.558 51 W N 1.479 122.754 121.300 -0.041 0.000 2.391 51 W HA 0.492 5.152 4.660 0.000 0.000 0.311 51 W C -0.459 176.039 176.519 -0.034 0.000 1.087 51 W CA -0.729 56.588 57.345 -0.048 0.000 1.209 51 W CB 1.174 30.596 29.460 -0.063 0.000 1.273 51 W HN -0.238 nan 8.180 nan 0.000 0.482 52 V N 5.855 125.859 119.914 0.151 0.000 2.513 52 V HA 0.743 4.863 4.120 0.000 0.000 0.299 52 V C -1.289 174.881 176.094 0.127 0.000 1.035 52 V CA -0.962 61.399 62.300 0.101 0.000 0.889 52 V CB 1.654 33.496 31.823 0.031 0.000 0.988 52 V HN 0.334 nan 8.190 nan 0.000 0.440 53 V N 7.153 127.135 119.914 0.113 0.000 2.459 53 V HA 0.922 5.042 4.120 0.000 0.000 0.295 53 V C 0.037 176.183 176.094 0.086 0.000 1.029 53 V CA 0.793 63.161 62.300 0.113 0.000 0.874 53 V CB 1.802 33.697 31.823 0.120 0.000 0.985 53 V HN 1.456 nan 8.190 nan 0.000 0.438 54 S N 5.811 121.555 115.700 0.074 0.000 2.903 54 S HA 0.923 5.393 4.470 0.000 0.000 0.314 54 S C -0.135 174.459 174.600 -0.010 0.000 1.177 54 S CA -0.298 57.932 58.200 0.050 0.000 0.859 54 S CB 1.442 64.704 63.200 0.103 0.000 1.265 54 S HN 1.756 nan 8.310 nan 0.000 0.584 55 A N -0.043 122.723 122.820 -0.089 0.000 2.322 55 A HA 0.785 5.105 4.320 0.000 0.000 0.269 55 A C 1.230 178.648 177.584 -0.276 0.000 1.094 55 A CA -0.186 51.718 52.037 -0.222 0.000 0.807 55 A CB 0.031 18.809 19.000 -0.369 0.000 1.047 55 A HN 1.617 nan 8.150 nan 0.000 0.487 56 A N 0.581 123.162 122.820 -0.398 0.000 1.970 56 A HA -0.035 4.286 4.320 0.000 0.000 0.216 56 A C 1.776 179.074 177.584 -0.477 0.000 1.170 56 A CA 1.404 53.110 52.037 -0.551 0.000 0.645 56 A CB -0.945 17.315 19.000 -1.233 0.000 0.816 56 A HN 1.061 nan 8.150 nan 0.000 0.447 57 H N -0.974 117.887 119.070 -0.349 0.000 2.456 57 H HA -0.128 4.428 4.556 0.000 0.000 0.296 57 H C 1.652 176.880 175.328 -0.167 0.000 1.079 57 H CA 1.612 57.571 56.048 -0.148 0.000 1.322 57 H CB -0.924 28.760 29.762 -0.131 0.000 1.388 57 H HN 0.431 nan 8.280 nan 0.000 0.538 58 c N 0.553 118.778 118.600 -0.626 0.000 2.522 58 c HA 0.104 4.674 4.570 0.000 0.000 0.271 58 c C 0.183 173.850 174.090 -0.705 0.000 1.425 58 c CA -0.336 55.622 56.329 -0.618 0.000 1.751 58 c CB -1.787 40.215 42.510 -0.846 0.000 1.775 58 c HN 0.337 nan 8.230 nan 0.000 0.557 59 Y N 0.308 120.528 120.300 -0.133 0.000 2.352 59 Y HA 0.371 4.921 4.550 0.000 0.000 0.339 59 Y C 0.577 176.460 175.900 -0.030 0.000 0.992 59 Y CA -1.356 56.697 58.100 -0.079 0.000 1.100 59 Y CB 0.538 38.940 38.460 -0.097 0.000 1.192 59 Y HN 0.085 nan 8.280 nan 0.000 0.458 60 K N 3.160 123.649 120.400 0.149 0.000 3.689 60 K HA -0.184 4.136 4.320 0.000 0.000 0.276 60 K C 0.018 176.666 176.600 0.080 0.000 0.932 60 K CA 0.943 57.289 56.287 0.100 0.000 0.758 60 K CB -1.367 31.193 32.500 0.100 0.000 1.500 60 K HN 1.371 nan 8.250 nan 0.000 0.448 86 S N -0.539 115.066 115.700 -0.158 0.000 2.502 86 S HA 0.343 4.814 4.470 0.000 0.000 0.228 86 S C 0.483 175.008 174.600 -0.124 0.000 1.061 86 S CA 1.072 59.192 58.200 -0.133 0.000 0.935 86 S CB -0.288 62.826 63.200 -0.142 0.000 0.809 86 S HN 1.178 nan 8.310 nan 0.000 0.510 87 K N -0.028 120.275 120.400 -0.163 0.000 2.556 87 K HA 0.695 5.015 4.320 0.000 0.000 0.274 87 K C -1.659 174.876 176.600 -0.108 0.000 0.966 87 K CA -0.714 55.506 56.287 -0.111 0.000 0.865 87 K CB 1.676 34.139 32.500 -0.061 0.000 1.444 87 K HN -0.046 nan 8.250 nan 0.000 0.433 88 S N 1.230 116.894 115.700 -0.060 0.000 2.513 88 S HA 0.598 5.069 4.470 0.000 0.000 0.299 88 S C -0.682 173.943 174.600 0.043 0.000 1.087 88 S CA -0.823 57.347 58.200 -0.050 0.000 1.012 88 S CB 0.625 63.753 63.200 -0.121 0.000 1.044 88 S HN 0.523 nan 8.310 nan 0.000 0.485 89 I N 2.634 123.268 120.570 0.107 0.000 2.583 89 I HA 0.240 4.410 4.170 0.000 0.000 0.276 89 I C -0.543 175.719 176.117 0.241 0.000 1.089 89 I CA -0.576 60.830 61.300 0.177 0.000 1.103 89 I CB 1.295 39.422 38.000 0.212 0.000 1.209 89 I HN 0.273 nan 8.210 nan 0.000 0.484 90 V N 4.065 124.063 119.914 0.140 0.000 2.963 90 V HA 0.001 4.121 4.120 0.000 0.000 0.306 90 V C 0.865 177.006 176.094 0.079 0.000 1.077 90 V CA -0.170 62.177 62.300 0.077 0.000 1.124 90 V CB 0.655 32.489 31.823 0.019 0.000 0.987 90 V HN 0.579 nan 8.190 nan 0.000 0.487 91 H N 7.134 126.072 119.070 -0.221 0.000 2.964 91 H HA 0.039 4.595 4.556 0.000 0.000 0.328 91 H C -1.394 173.792 175.328 -0.237 0.000 1.030 91 H CA -1.240 54.458 56.048 -0.584 0.000 1.445 91 H CB 1.514 30.812 29.762 -0.774 0.000 1.449 91 H HN 0.411 nan 8.280 nan 0.000 0.581 92 P HA -0.108 nan 4.420 nan 0.000 0.218 92 P C 0.694 178.017 177.300 0.038 0.000 1.146 92 P CA 0.911 63.931 63.100 -0.134 0.000 0.813 92 P CB 0.423 32.019 31.700 -0.174 0.000 0.778 93 S N -1.569 114.280 115.700 0.248 0.000 2.574 93 S HA 0.103 4.573 4.470 0.000 0.000 0.242 93 S C 0.150 174.839 174.600 0.149 0.000 0.982 93 S CA -0.652 57.668 58.200 0.199 0.000 0.977 93 S CB -0.885 62.431 63.200 0.194 0.000 0.814 93 S HN 0.100 nan 8.310 nan 0.000 0.464 94 Y N 3.837 124.159 120.300 0.038 0.000 2.632 94 Y HA 0.171 4.721 4.550 0.000 0.000 0.329 94 Y C 0.184 176.059 175.900 -0.042 0.000 1.174 94 Y CA -0.513 57.555 58.100 -0.053 0.000 1.469 94 Y CB 0.094 38.527 38.460 -0.045 0.000 1.242 94 Y HN 0.082 nan 8.280 nan 0.000 0.540 95 N N 4.080 122.465 118.700 -0.525 0.000 2.511 95 N HA 0.044 4.784 4.740 0.000 0.000 0.249 95 N C 0.330 175.336 175.510 -0.839 0.000 0.971 95 N CA 0.340 53.067 53.050 -0.538 0.000 0.938 95 N CB 1.113 39.463 38.487 -0.228 0.000 1.131 95 N HN 0.779 nan 8.380 nan 0.000 0.505 96 S N 2.772 117.916 115.700 -0.926 0.000 2.547 96 S HA -0.004 4.466 4.470 0.000 0.000 0.235 96 S C 0.962 175.412 174.600 -0.251 0.000 0.980 96 S CA 0.483 58.310 58.200 -0.622 0.000 0.941 96 S CB 0.073 63.073 63.200 -0.333 0.000 0.763 96 S HN 0.507 nan 8.310 nan 0.000 0.532 97 N N 1.575 120.161 118.700 -0.189 0.000 2.436 97 N HA 0.016 4.756 4.740 0.000 0.000 0.178 97 N C 1.732 177.274 175.510 0.054 0.000 1.026 97 N CA 1.778 54.804 53.050 -0.040 0.000 0.880 97 N CB -0.310 38.161 38.487 -0.026 0.000 1.061 97 N HN 0.760 nan 8.380 nan 0.000 0.434 98 T N -1.259 113.295 114.554 0.000 0.000 3.040 98 T HA 0.279 4.629 4.350 0.000 0.000 0.250 98 T C 0.973 175.675 174.700 0.004 0.000 1.058 98 T CA -0.135 62.037 62.100 0.120 0.000 0.988 98 T CB 0.161 69.073 68.868 0.072 0.000 0.993 98 T HN 0.133 nan 8.240 nan 0.000 0.519 99 L N 0.115 121.215 121.223 -0.204 0.000 4.429 99 L HA -0.181 4.159 4.340 0.000 0.000 0.422 99 L C 0.125 176.920 176.870 -0.124 0.000 1.149 99 L CA 0.268 54.940 54.840 -0.280 0.000 0.972 99 L CB -2.346 39.196 42.059 -0.861 0.000 2.059 99 L HN 0.452 nan 8.230 nan 0.000 0.870 100 N N 1.948 120.610 118.700 -0.065 0.000 2.497 100 N HA 0.150 4.890 4.740 0.000 0.000 0.268 100 N C 0.847 176.347 175.510 -0.016 0.000 1.171 100 N CA 0.581 53.619 53.050 -0.019 0.000 0.948 100 N CB 0.361 38.844 38.487 -0.007 0.000 1.069 100 N HN 0.228 nan 8.380 nan 0.000 0.460 101 N N 1.009 119.673 118.700 -0.060 0.000 2.776 101 N HA -0.216 4.524 4.740 0.000 0.000 0.249 101 N C -1.206 174.147 175.510 -0.262 0.000 1.111 101 N CA 0.503 53.374 53.050 -0.299 0.000 0.711 101 N CB -1.326 36.922 38.487 -0.398 0.000 1.065 101 N HN 0.685 nan 8.380 nan 0.000 0.556 102 D N 1.375 121.688 120.400 -0.145 0.000 2.597 102 D HA 0.345 4.985 4.640 0.000 0.000 0.228 102 D C 0.158 176.279 176.300 -0.299 0.000 1.120 102 D CA 0.281 54.185 54.000 -0.160 0.000 1.083 102 D CB -0.332 40.432 40.800 -0.060 0.000 1.116 102 D HN 0.511 nan 8.370 nan 0.000 0.487 103 I N 1.922 122.260 120.570 -0.386 0.000 2.913 103 I HA 0.438 4.609 4.170 0.000 0.000 0.302 103 I C -1.475 174.549 176.117 -0.155 0.000 1.246 103 I CA -0.915 60.216 61.300 -0.282 0.000 1.010 103 I CB 1.584 39.339 38.000 -0.408 0.000 1.259 103 I HN 0.220 nan 8.210 nan 0.000 0.434 104 M N 6.121 125.730 119.600 0.014 0.000 2.682 104 M HA 0.571 5.051 4.480 0.000 0.000 0.272 104 M C -2.409 174.011 176.300 0.200 0.000 1.232 104 M CA -0.821 54.568 55.300 0.147 0.000 0.849 104 M CB 2.380 34.989 32.600 0.014 0.000 1.695 104 M HN 0.426 nan 8.290 nan 0.000 0.481 105 L N 2.151 123.518 121.223 0.240 0.000 2.346 105 L HA 0.698 5.038 4.340 0.000 0.000 0.276 105 L C -1.447 175.543 176.870 0.201 0.000 1.006 105 L CA -0.855 54.127 54.840 0.236 0.000 0.817 105 L CB 2.205 44.385 42.059 0.203 0.000 1.272 105 L HN 0.633 nan 8.230 nan 0.000 0.421 106 I N 2.938 123.590 120.570 0.138 0.000 2.436 106 I HA 0.342 4.512 4.170 0.000 0.000 0.289 106 I C -0.225 175.730 176.117 -0.271 0.000 1.010 106 I CA -0.338 60.916 61.300 -0.076 0.000 1.098 106 I CB 1.864 39.764 38.000 -0.166 0.000 1.266 106 I HN 0.398 nan 8.210 nan 0.000 0.434 107 K N 6.314 126.359 120.400 -0.590 0.000 2.185 107 K HA 0.648 4.968 4.320 0.000 0.000 0.269 107 K C -0.904 175.361 176.600 -0.558 0.000 0.987 107 K CA -0.545 55.105 56.287 -1.062 0.000 0.865 107 K CB 0.933 32.544 32.500 -1.482 0.000 1.090 107 K HN 0.548 nan 8.250 nan 0.000 0.450 108 L N 4.036 124.972 121.223 -0.477 0.000 2.456 108 L HA 0.351 4.691 4.340 0.000 0.000 0.257 108 L C 0.195 176.930 176.870 -0.225 0.000 1.162 108 L CA -0.412 54.260 54.840 -0.279 0.000 0.808 108 L CB 0.576 42.511 42.059 -0.207 0.000 1.136 108 L HN 0.872 nan 8.230 nan 0.000 0.466 122 S N 0.639 116.358 115.700 0.032 0.000 2.550 122 S HA 0.803 5.274 4.470 0.000 0.000 0.270 122 S C -0.941 173.679 174.600 0.033 0.000 1.145 122 S CA -1.059 57.159 58.200 0.030 0.000 0.852 122 S CB 1.161 64.373 63.200 0.021 0.000 1.119 122 S HN 0.654 nan 8.310 nan 0.000 0.465 123 L N 2.336 123.578 121.223 0.032 0.000 2.516 123 L HA 0.286 4.626 4.340 0.000 0.000 0.288 123 L C -1.732 175.158 176.870 0.032 0.000 1.246 123 L CA -1.143 53.721 54.840 0.040 0.000 0.844 123 L CB -0.135 41.943 42.059 0.031 0.000 1.106 123 L HN 0.559 nan 8.230 nan 0.000 0.509 124 P HA 0.245 nan 4.420 nan 0.000 0.281 124 P C -0.830 176.479 177.300 0.016 0.000 1.264 124 P CA -0.422 62.692 63.100 0.023 0.000 0.824 124 P CB 1.510 33.226 31.700 0.027 0.000 1.092 128 c N 3.230 121.801 118.600 -0.049 0.000 2.576 128 c HA 0.687 5.257 4.570 0.000 0.000 0.401 128 c C 1.376 175.396 174.090 -0.118 0.000 1.314 128 c CA -0.102 56.180 56.329 -0.079 0.000 1.855 128 c CB -0.909 41.560 42.510 -0.067 0.000 2.537 128 c HN 0.937 nan 8.230 nan 0.000 0.578 129 A N 4.784 127.494 122.820 -0.184 0.000 2.448 129 A HA 0.533 4.854 4.320 0.000 0.000 0.239 129 A C 0.535 177.992 177.584 -0.212 0.000 1.080 129 A CA 0.288 52.199 52.037 -0.209 0.000 0.779 129 A CB 0.212 19.034 19.000 -0.297 0.000 1.026 129 A HN 1.121 nan 8.150 nan 0.000 0.499 133 G N 0.748 109.525 108.800 -0.038 0.000 2.383 133 G HA2 -0.140 3.820 3.960 0.000 0.000 0.229 133 G HA3 -0.140 3.820 3.960 0.000 0.000 0.229 133 G C 0.785 175.661 174.900 -0.039 0.000 1.089 133 G CA 0.873 45.954 45.100 -0.031 0.000 0.640 133 G HN 1.968 nan 8.290 nan 0.000 0.510 134 T N 2.621 117.142 114.554 -0.054 0.000 2.923 134 T HA 0.320 4.670 4.350 0.000 0.000 0.320 134 T C 1.575 176.244 174.700 -0.051 0.000 1.074 134 T CA 1.220 63.286 62.100 -0.057 0.000 1.131 134 T CB 0.946 69.765 68.868 -0.082 0.000 1.058 134 T HN 1.006 nan 8.240 nan 0.000 0.535 135 Q N 2.074 121.852 119.800 -0.037 0.000 0.816 135 Q HA 0.090 4.430 4.340 0.000 0.000 0.842 135 Q C 0.536 176.516 176.000 -0.034 0.000 0.877 135 Q CA 0.368 56.155 55.803 -0.026 0.000 0.885 135 Q CB -0.789 27.940 28.738 -0.014 0.000 0.965 135 Q HN 0.865 nan 8.270 nan 0.000 0.215 136 c N -1.928 116.657 118.600 -0.025 0.000 0.168 136 c HA 0.117 4.687 4.570 0.000 0.000 0.017 136 c C -0.349 173.736 174.090 -0.008 0.000 0.171 136 c CA -0.771 55.544 56.329 -0.024 0.000 0.499 136 c CB -2.068 40.415 42.510 -0.046 0.000 3.212 136 c HN 0.980 nan 8.230 nan 0.000 1.118 137 L N -1.234 119.986 121.223 -0.004 0.000 2.485 137 L HA 1.019 5.359 4.340 0.000 0.000 0.245 137 L C -0.481 176.398 176.870 0.016 0.000 1.137 137 L CA -1.086 53.763 54.840 0.015 0.000 0.954 137 L CB 1.415 43.488 42.059 0.022 0.000 1.560 137 L HN 0.767 nan 8.230 nan 0.000 0.403 158 L N 0.791 122.052 121.223 0.064 0.000 3.121 158 L HA 0.452 4.793 4.340 0.000 0.000 0.581 158 L C 0.313 177.242 176.870 0.098 0.000 1.002 158 L CA 2.436 57.330 54.840 0.090 0.000 1.291 158 L CB -2.301 39.819 42.059 0.102 0.000 1.409 158 L HN 2.817 nan 8.230 nan 0.000 0.691 159 K N 2.189 122.653 120.400 0.107 0.000 2.118 159 K HA 1.110 5.430 4.320 0.000 0.000 0.264 159 K C 0.625 177.289 176.600 0.107 0.000 1.000 159 K CA 0.246 56.585 56.287 0.087 0.000 0.929 159 K CB 1.701 nan 32.500 nan 0.000 1.021 159 K HN 2.890 nan 8.250 nan 0.000 0.463 160 A N 2.942 125.773 122.820 0.017 0.000 2.459 160 A HA 0.787 5.107 4.320 0.000 0.000 0.296 160 A C -3.021 174.485 177.584 -0.130 0.000 1.039 160 A CA -1.547 50.430 52.037 -0.099 0.000 0.698 160 A CB 1.806 20.771 19.000 -0.058 0.000 1.261 160 A HN 0.592 nan 8.150 nan 0.000 0.405 161 P HA 0.516 nan 4.420 nan 0.000 0.286 161 P C -0.819 176.429 177.300 -0.087 0.000 1.261 161 P CA -0.383 62.637 63.100 -0.135 0.000 0.821 161 P CB 1.083 32.697 31.700 -0.144 0.000 1.013 162 I N 3.036 123.576 120.570 -0.051 0.000 2.421 162 I HA 0.034 4.204 4.170 0.000 0.000 0.291 162 I C 0.802 176.928 176.117 0.016 0.000 1.089 162 I CA 0.053 61.352 61.300 -0.000 0.000 1.354 162 I CB -0.466 37.466 38.000 -0.113 0.000 1.413 162 I HN 0.100 nan 8.210 nan 0.000 0.513 163 L N 4.829 126.096 121.223 0.073 0.000 2.466 163 L HA 0.309 4.649 4.340 0.000 0.000 0.257 163 L C 0.984 177.898 176.870 0.073 0.000 1.189 163 L CA -0.079 54.798 54.840 0.061 0.000 0.813 163 L CB 0.323 42.431 42.059 0.081 0.000 1.118 163 L HN 0.735 nan 8.230 nan 0.000 0.471 164 S N -0.667 115.064 115.700 0.052 0.000 2.600 164 S HA 0.031 4.501 4.470 0.000 0.000 0.265 164 S C 0.791 175.436 174.600 0.074 0.000 1.325 164 S CA -0.271 57.958 58.200 0.048 0.000 1.002 164 S CB 0.889 64.108 63.200 0.031 0.000 0.921 164 S HN 0.643 nan 8.310 nan 0.000 0.554 165 D N 1.192 121.634 120.400 0.070 0.000 2.178 165 D HA -0.147 4.493 4.640 0.000 0.000 0.201 165 D C 2.138 178.479 176.300 0.069 0.000 0.980 165 D CA 1.811 55.862 54.000 0.085 0.000 0.842 165 D CB -0.320 40.523 40.800 0.072 0.000 0.948 165 D HN 0.651 nan 8.370 nan 0.000 0.472 166 S N -0.694 115.035 115.700 0.048 0.000 2.351 166 S HA -0.222 4.248 4.470 0.000 0.000 0.220 166 S C 2.191 176.811 174.600 0.034 0.000 1.035 166 S CA 1.665 59.886 58.200 0.035 0.000 1.031 166 S CB -0.912 62.302 63.200 0.024 0.000 0.928 166 S HN 0.202 nan 8.310 nan 0.000 0.433 167 S N 1.049 116.770 115.700 0.035 0.000 2.359 167 S HA -0.184 4.286 4.470 0.000 0.000 0.223 167 S C 2.238 176.860 174.600 0.036 0.000 1.039 167 S CA 1.120 59.336 58.200 0.026 0.000 1.042 167 S CB -1.319 61.900 63.200 0.032 0.000 0.915 167 S HN 0.727 nan 8.310 nan 0.000 0.439 168 c N 2.175 120.825 118.600 0.083 0.000 2.396 168 c HA -0.153 4.417 4.570 0.000 0.000 0.281 168 c C 2.629 176.793 174.090 0.124 0.000 1.208 168 c CA 1.309 57.722 56.329 0.141 0.000 1.754 168 c CB -1.222 41.396 42.510 0.180 0.000 2.044 168 c HN 0.570 nan 8.230 nan 0.000 0.449 169 K N 0.208 120.667 120.400 0.099 0.000 2.173 169 K HA -0.175 4.145 4.320 0.000 0.000 0.207 169 K C 1.231 177.857 176.600 0.043 0.000 1.046 169 K CA 1.698 58.032 56.287 0.078 0.000 0.929 169 K CB -0.332 32.204 32.500 0.059 0.000 0.720 169 K HN 0.671 nan 8.250 nan 0.000 0.453 170 S N -0.642 115.066 115.700 0.014 0.000 2.514 170 S HA 0.565 5.035 4.470 0.000 0.000 0.179 170 S C 0.341 174.892 174.600 -0.081 0.000 1.409 170 S CA -0.036 58.149 58.200 -0.024 0.000 1.138 170 S CB 0.600 nan 63.200 nan 0.000 1.217 170 S HN 0.221 nan 8.310 nan 0.000 0.493 171 A N 0.128 122.860 122.820 -0.147 0.000 2.590 171 A HA 0.436 4.756 4.320 0.000 0.000 0.153 171 A C -0.303 176.919 177.584 -0.603 0.000 1.705 171 A CA 0.183 51.997 52.037 -0.372 0.000 1.228 171 A CB 0.360 19.099 19.000 -0.435 0.000 1.463 171 A HN 0.529 nan 8.150 nan 0.000 0.425 172 Y N 1.310 121.578 120.300 -0.053 0.000 2.712 172 Y HA 0.295 4.845 4.550 0.000 0.000 0.287 172 Y C -2.692 173.147 175.900 -0.101 0.000 0.944 172 Y CA -2.881 55.156 58.100 -0.104 0.000 1.122 172 Y CB 0.432 38.823 38.460 -0.116 0.000 1.182 172 Y HN 0.146 nan 8.280 nan 0.000 0.632 173 P HA 0.034 nan 4.420 nan 0.000 0.264 173 P C 1.109 178.398 177.300 -0.020 0.000 1.183 173 P CA 1.820 64.919 63.100 -0.001 0.000 0.763 173 P CB 1.171 32.858 31.700 -0.022 0.000 0.807 174 G N 2.650 111.445 108.800 -0.009 0.000 2.189 174 G HA2 -0.318 3.643 3.960 0.000 0.000 0.267 174 G HA3 -0.318 3.643 3.960 0.000 0.000 0.267 174 G C 0.828 175.709 174.900 -0.033 0.000 0.975 174 G CA 0.492 45.581 45.100 -0.019 0.000 0.644 174 G HN 0.599 nan 8.290 nan 0.000 0.537 175 Q N -1.000 118.770 119.800 -0.049 0.000 2.280 175 Q HA 0.403 4.743 4.340 0.000 0.000 0.228 175 Q C 0.733 176.787 176.000 0.089 0.000 0.857 175 Q CA -0.073 55.671 55.803 -0.097 0.000 0.939 175 Q CB 0.703 29.176 28.738 -0.442 0.000 1.114 175 Q HN 0.626 nan 8.270 nan 0.000 0.514 176 I N 2.299 122.926 120.570 0.095 0.000 2.307 176 I HA 0.115 4.285 4.170 0.000 0.000 0.289 176 I C 0.624 176.812 176.117 0.119 0.000 1.021 176 I CA -0.433 60.949 61.300 0.137 0.000 1.224 176 I CB 1.307 39.387 38.000 0.134 0.000 1.376 176 I HN 0.031 nan 8.210 nan 0.000 0.470 177 T N 1.086 115.717 114.554 0.129 0.000 2.770 177 T HA 0.129 4.479 4.350 0.000 0.000 0.281 177 T C 1.282 176.040 174.700 0.096 0.000 0.981 177 T CA -0.315 61.843 62.100 0.098 0.000 0.955 177 T CB 1.203 70.124 68.868 0.089 0.000 1.060 177 T HN 0.592 nan 8.240 nan 0.000 0.531 178 S N 0.032 115.778 115.700 0.076 0.000 2.555 178 S HA -0.024 4.446 4.470 0.000 0.000 0.230 178 S C 1.063 175.717 174.600 0.090 0.000 0.978 178 S CA -0.017 58.227 58.200 0.073 0.000 0.934 178 S CB -0.517 62.711 63.200 0.045 0.000 0.766 178 S HN 0.716 nan 8.310 nan 0.000 0.533 179 N N 0.860 119.624 118.700 0.107 0.000 2.251 179 N HA 0.365 5.105 4.740 0.000 0.000 0.217 179 N C -0.382 175.247 175.510 0.198 0.000 1.124 179 N CA 0.234 53.374 53.050 0.150 0.000 0.843 179 N CB 0.264 38.862 38.487 0.185 0.000 1.024 179 N HN 0.510 nan 8.380 nan 0.000 0.501 180 M N 0.251 119.960 119.600 0.181 0.000 2.644 180 M HA 0.507 4.987 4.480 0.000 0.000 0.304 180 M C -1.123 175.337 176.300 0.266 0.000 1.215 180 M CA -1.031 54.367 55.300 0.164 0.000 0.871 180 M CB 2.463 35.120 32.600 0.095 0.000 1.740 180 M HN -0.043 nan 8.290 nan 0.000 0.464 181 F N -1.207 118.838 119.950 0.158 0.000 2.668 181 F HA 0.795 5.322 4.527 0.000 0.000 0.309 181 F C -1.653 174.278 175.800 0.218 0.000 1.117 181 F CA -1.300 56.791 58.000 0.151 0.000 0.951 181 F CB 0.727 39.792 39.000 0.108 0.000 1.323 181 F HN 0.507 nan 8.300 nan 0.000 0.451 182 c N 1.934 120.760 118.600 0.377 0.000 2.365 182 c HA 0.917 5.487 4.570 0.000 0.000 0.349 182 c C 0.165 174.482 174.090 0.378 0.000 1.191 182 c CA 0.033 56.546 56.329 0.307 0.000 2.114 182 c CB 0.698 43.372 42.510 0.274 0.000 2.367 182 c HN 1.060 nan 8.230 nan 0.000 0.530 183 A N 2.300 125.312 122.820 0.319 0.000 2.872 183 A HA 0.601 4.921 4.320 0.000 0.000 0.305 183 A C -1.310 176.358 177.584 0.139 0.000 1.171 183 A CA -0.326 51.823 52.037 0.186 0.000 0.782 183 A CB 0.001 19.021 19.000 0.034 0.000 1.329 183 A HN 0.780 nan 8.150 nan 0.000 0.432 184 Y N 1.302 121.657 120.300 0.091 0.000 2.334 184 Y HA 0.678 5.228 4.550 0.000 0.000 0.328 184 Y C 0.788 176.716 175.900 0.047 0.000 1.130 184 Y CA -0.431 57.706 58.100 0.063 0.000 1.163 184 Y CB 0.842 39.332 38.460 0.049 0.000 1.207 184 Y HN 0.706 nan 8.280 nan 0.000 0.471 192 Q N -0.752 119.086 119.800 0.063 0.000 2.329 192 Q HA 0.355 4.696 4.340 0.000 0.000 0.194 192 Q C 0.409 176.436 176.000 0.045 0.000 0.721 192 Q CA 1.203 57.043 55.803 0.062 0.000 0.890 192 Q CB 1.136 29.925 28.738 0.085 0.000 1.280 192 Q HN 2.098 nan 8.270 nan 0.000 0.431 193 G N 2.707 111.531 108.800 0.041 0.000 2.828 193 G HA2 -0.165 3.795 3.960 0.000 0.000 0.262 193 G HA3 -0.165 3.795 3.960 0.000 0.000 0.262 193 G C -0.189 174.719 174.900 0.013 0.000 1.033 193 G CA 0.121 45.236 45.100 0.026 0.000 1.248 193 G HN 0.424 nan 8.290 nan 0.000 0.551 194 D N -0.727 119.672 120.400 -0.001 0.000 3.115 194 D HA -0.252 4.388 4.640 0.000 0.000 0.183 194 D C 1.233 177.522 176.300 -0.019 0.000 1.279 194 D CA 2.267 56.253 54.000 -0.022 0.000 0.918 194 D CB -0.861 39.932 40.800 -0.011 0.000 0.905 194 D HN 0.832 nan 8.370 nan 0.000 0.438 195 S N 0.142 115.841 115.700 -0.001 0.000 2.558 195 S HA 0.473 4.943 4.470 0.000 0.000 0.238 195 S C 0.596 175.205 174.600 0.016 0.000 1.183 195 S CA -0.132 58.071 58.200 0.006 0.000 1.185 195 S CB 1.383 64.585 63.200 0.002 0.000 1.003 195 S HN 0.462 nan 8.310 nan 0.000 0.478 196 G N 0.472 109.288 108.800 0.026 0.000 2.543 196 G HA2 0.626 4.586 3.960 0.000 0.000 0.290 196 G HA3 0.626 4.586 3.960 0.000 0.000 0.290 196 G C 0.406 175.357 174.900 0.086 0.000 1.310 196 G CA -0.414 44.723 45.100 0.062 0.000 1.025 196 G HN 0.466 nan 8.290 nan 0.000 0.502 197 G N -0.537 108.327 108.800 0.107 0.000 2.616 197 G HA2 0.563 4.524 3.960 0.000 0.000 0.268 197 G HA3 0.563 4.524 3.960 0.000 0.000 0.268 197 G C -2.072 172.929 174.900 0.168 0.000 1.213 197 G CA -0.773 44.393 45.100 0.110 0.000 0.926 197 G HN 0.580 nan 8.290 nan 0.000 0.523 198 P HA 0.189 nan 4.420 nan 0.000 0.274 198 P C -0.526 176.810 177.300 0.061 0.000 1.246 198 P CA -0.308 62.877 63.100 0.140 0.000 0.795 198 P CB 1.349 33.113 31.700 0.106 0.000 1.006 199 V N 2.453 122.354 119.914 -0.021 0.000 2.353 199 V HA 0.082 4.202 4.120 0.000 0.000 0.264 199 V C 0.429 176.520 176.094 -0.005 0.000 1.049 199 V CA -0.332 61.907 62.300 -0.101 0.000 0.896 199 V CB 1.000 32.675 31.823 -0.246 0.000 1.025 199 V HN 0.230 nan 8.190 nan 0.000 0.475 200 V N 4.972 124.886 119.914 -0.000 0.000 2.277 200 V HA 0.180 4.300 4.120 0.000 0.000 0.269 200 V C 0.214 176.306 176.094 -0.004 0.000 1.036 200 V CA -0.438 61.869 62.300 0.011 0.000 0.821 200 V CB 0.809 32.644 31.823 0.021 0.000 1.052 200 V HN 0.941 nan 8.190 nan 0.000 0.462 201 c N 3.744 122.336 118.600 -0.014 0.000 2.158 201 c HA 0.411 4.982 4.570 0.000 0.000 0.350 201 c C 1.273 175.353 174.090 -0.018 0.000 1.064 201 c CA -0.418 55.895 56.329 -0.027 0.000 1.507 201 c CB -1.626 40.850 42.510 -0.056 0.000 1.934 201 c HN 1.043 nan 8.230 nan 0.000 0.479 202 S N 1.389 117.083 115.700 -0.010 0.000 3.909 202 S HA -0.099 4.371 4.470 0.000 0.000 0.326 202 S C 1.143 175.743 174.600 0.001 0.000 1.083 202 S CA 1.191 59.388 58.200 -0.005 0.000 0.939 202 S CB -1.569 61.625 63.200 -0.011 0.000 0.886 202 S HN 2.048 nan 8.310 nan 0.000 0.496 203 G N -0.504 108.300 108.800 0.006 0.000 2.184 203 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 203 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 203 G C 0.079 174.988 174.900 0.014 0.000 0.975 203 G CA 0.952 46.058 45.100 0.011 0.000 0.642 203 G HN 0.599 nan 8.290 nan 0.000 0.536 210 Q N 2.374 122.221 119.800 0.079 0.000 2.349 210 Q HA 0.531 4.871 4.340 0.000 0.000 0.209 210 Q C 0.568 176.723 176.000 0.258 0.000 0.920 210 Q CA 0.985 56.844 55.803 0.094 0.000 0.901 210 Q CB 1.403 30.137 28.738 -0.007 0.000 1.021 210 Q HN 0.794 nan 8.270 nan 0.000 0.519 211 G N 0.004 108.967 108.800 0.271 0.000 2.718 211 G HA2 0.639 4.599 3.960 0.000 0.000 0.295 211 G HA3 0.639 4.599 3.960 0.000 0.000 0.295 211 G C -1.380 173.671 174.900 0.252 0.000 1.421 211 G CA -0.502 44.805 45.100 0.344 0.000 0.902 211 G HN 0.008 nan 8.290 nan 0.000 0.501 212 I N 0.865 121.595 120.570 0.268 0.000 2.569 212 I HA 0.292 4.462 4.170 0.000 0.000 0.296 212 I C 0.096 176.311 176.117 0.164 0.000 1.028 212 I CA -1.179 60.253 61.300 0.220 0.000 1.082 212 I CB 2.462 40.522 38.000 0.100 0.000 1.264 212 I HN 0.158 nan 8.210 nan 0.000 0.429 213 V N 5.346 125.298 119.914 0.064 0.000 2.540 213 V HA -0.009 4.111 4.120 0.000 0.000 0.297 213 V C 0.969 176.986 176.094 -0.128 0.000 1.024 213 V CA 0.639 62.790 62.300 -0.249 0.000 1.105 213 V CB 0.723 32.434 31.823 -0.186 0.000 0.938 213 V HN 1.048 nan 8.190 nan 0.000 0.482 214 S N 3.390 118.918 115.700 -0.288 0.000 3.049 214 S HA 0.072 4.542 4.470 0.000 0.000 0.182 214 S C 1.177 175.430 174.600 -0.579 0.000 0.725 214 S CA -0.028 57.959 58.200 -0.355 0.000 0.811 214 S CB -0.366 62.590 63.200 -0.406 0.000 0.801 214 S HN 0.596 nan 8.310 nan 0.000 0.627 215 W N 2.599 123.670 121.300 -0.381 0.000 2.519 215 W HA 0.474 5.134 4.660 0.000 0.000 0.266 215 W C 1.201 177.502 176.519 -0.364 0.000 1.253 215 W CA 0.822 57.935 57.345 -0.387 0.000 1.274 215 W CB -0.073 29.149 29.460 -0.397 0.000 1.114 215 W HN 0.868 nan 8.180 nan 0.000 0.596 216 G N -0.934 107.748 108.800 -0.196 0.000 2.333 216 G HA2 0.177 4.137 3.960 0.000 0.000 0.330 216 G HA3 0.177 4.137 3.960 0.000 0.000 0.330 216 G C -0.819 173.931 174.900 -0.251 0.000 1.465 216 G CA -0.958 44.030 45.100 -0.186 0.000 0.996 216 G HN -0.155 nan 8.290 nan 0.000 0.655 220 c N -1.708 116.967 118.600 0.125 0.000 3.462 220 c HA 0.788 5.358 4.570 0.000 0.000 0.298 220 c C 1.592 175.753 174.090 0.118 0.000 3.205 220 c CA 1.241 57.631 56.329 0.102 0.000 1.845 220 c CB 0.703 43.256 42.510 0.071 0.000 3.397 220 c HN 2.043 nan 8.230 nan 0.000 0.473 221 Q N -0.181 119.634 119.800 0.025 0.000 2.357 221 Q HA 0.228 4.568 4.340 0.000 0.000 0.366 221 Q C 0.243 176.260 176.000 0.027 0.000 1.256 221 Q CA 2.696 58.506 55.803 0.012 0.000 1.183 221 Q CB -2.357 26.388 28.738 0.010 0.000 1.346 221 Q HN 2.319 nan 8.270 nan 0.000 0.307 226 G N -0.778 108.177 108.800 0.258 0.000 2.441 226 G HA2 0.631 4.591 3.960 0.000 0.000 0.334 226 G HA3 0.631 4.591 3.960 0.000 0.000 0.334 226 G C -1.312 173.581 174.900 -0.011 0.000 1.161 226 G CA -0.750 44.417 45.100 0.111 0.000 0.935 226 G HN 0.368 nan 8.290 nan 0.000 0.488 227 V N 1.188 120.858 119.914 -0.407 0.000 2.409 227 V HA 0.497 4.617 4.120 0.000 0.000 0.291 227 V C -1.106 174.575 176.094 -0.689 0.000 1.020 227 V CA -0.582 61.502 62.300 -0.360 0.000 0.848 227 V CB 0.618 32.277 31.823 -0.274 0.000 0.990 227 V HN 0.640 nan 8.190 nan 0.000 0.430 228 Y N 1.138 121.154 120.300 -0.474 0.000 2.630 228 Y HA 0.621 5.171 4.550 0.000 0.000 0.337 228 Y C 0.662 176.306 175.900 -0.427 0.000 1.051 228 Y CA -1.070 56.714 58.100 -0.528 0.000 1.121 228 Y CB 1.776 39.748 38.460 -0.814 0.000 1.299 228 Y HN 0.441 nan 8.280 nan 0.000 0.498 229 T N 1.740 116.274 114.554 -0.034 0.000 2.799 229 T HA 0.261 4.611 4.350 0.000 0.000 0.286 229 T C -0.459 174.413 174.700 0.286 0.000 0.973 229 T CA -1.000 61.153 62.100 0.088 0.000 1.035 229 T CB 0.232 69.117 68.868 0.028 0.000 0.932 229 T HN 0.313 nan 8.240 nan 0.000 0.469 230 K N 3.209 123.859 120.400 0.416 0.000 2.166 230 K HA 0.136 4.456 4.320 0.000 0.000 0.273 230 K C 1.162 178.003 176.600 0.401 0.000 1.095 230 K CA -0.292 56.281 56.287 0.477 0.000 0.985 230 K CB 0.173 32.878 32.500 0.342 0.000 1.172 230 K HN 0.330 nan 8.250 nan 0.000 0.401 231 V N 1.624 121.753 119.914 0.359 0.000 2.380 231 V HA -0.365 3.756 4.120 0.000 0.000 0.251 231 V C 2.498 178.756 176.094 0.274 0.000 1.063 231 V CA 1.952 64.451 62.300 0.333 0.000 1.055 231 V CB -0.570 31.390 31.823 0.228 0.000 0.657 231 V HN 0.997 nan 8.190 nan 0.000 0.455 232 c N 1.545 120.248 118.600 0.172 0.000 2.396 232 c HA -0.239 4.331 4.570 0.000 0.000 0.279 232 c C 2.325 176.434 174.090 0.031 0.000 1.229 232 c CA 1.991 58.367 56.329 0.080 0.000 1.801 232 c CB -1.645 40.881 42.510 0.028 0.000 2.050 232 c HN 0.668 nan 8.230 nan 0.000 0.491 233 N N -1.084 117.603 118.700 -0.023 0.000 2.461 233 N HA 0.129 4.869 4.740 0.000 0.000 0.188 233 N C 0.429 175.619 175.510 -0.533 0.000 1.134 233 N CA 0.690 53.557 53.050 -0.304 0.000 0.878 233 N CB -0.134 38.062 38.487 -0.485 0.000 0.972 233 N HN 0.758 nan 8.380 nan 0.000 0.456 234 Y N -1.577 118.803 120.300 0.133 0.000 2.563 234 Y HA 0.165 4.715 4.550 0.000 0.000 0.250 234 Y C 1.760 177.805 175.900 0.242 0.000 1.126 234 Y CA -0.485 57.752 58.100 0.228 0.000 1.231 234 Y CB -0.057 38.565 38.460 0.269 0.000 1.288 234 Y HN -0.111 nan 8.280 nan 0.000 0.537 235 V N -2.449 117.598 119.914 0.222 0.000 2.324 235 V HA -0.289 3.831 4.120 0.000 0.000 0.250 235 V C 2.280 178.432 176.094 0.098 0.000 1.060 235 V CA 2.385 64.766 62.300 0.135 0.000 1.042 235 V CB -1.031 30.836 31.823 0.073 0.000 0.650 235 V HN 0.383 nan 8.190 nan 0.000 0.450 236 S N -0.459 115.306 115.700 0.109 0.000 2.356 236 S HA -0.259 4.211 4.470 0.000 0.000 0.223 236 S C 1.603 176.265 174.600 0.105 0.000 1.032 236 S CA 1.773 60.021 58.200 0.080 0.000 1.005 236 S CB -0.713 62.534 63.200 0.080 0.000 0.867 236 S HN 0.903 nan 8.310 nan 0.000 0.449 237 W N 1.819 123.150 121.300 0.051 0.000 2.388 237 W HA 0.031 4.691 4.660 0.000 0.000 0.294 237 W C 1.653 178.168 176.519 -0.008 0.000 1.212 237 W CA 1.147 58.518 57.345 0.044 0.000 1.271 237 W CB -0.405 29.145 29.460 0.151 0.000 1.126 237 W HN 0.307 nan 8.180 nan 0.000 0.535 238 I N 0.844 121.352 120.570 -0.103 0.000 2.202 238 I HA -0.313 3.857 4.170 0.000 0.000 0.242 238 I C 2.403 178.254 176.117 -0.442 0.000 1.091 238 I CA 1.662 62.729 61.300 -0.387 0.000 1.368 238 I CB -0.611 37.354 38.000 -0.059 0.000 1.058 238 I HN -0.092 nan 8.210 nan 0.000 0.410 239 K N 0.199 120.447 120.400 -0.254 0.000 2.057 239 K HA -0.241 4.079 4.320 0.000 0.000 0.206 239 K C 2.162 178.585 176.600 -0.294 0.000 1.050 239 K CA 1.334 57.474 56.287 -0.244 0.000 0.935 239 K CB -0.208 32.213 32.500 -0.131 0.000 0.715 239 K HN 0.118 nan 8.250 nan 0.000 0.439 240 Q N 0.940 120.581 119.800 -0.267 0.000 2.096 240 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 240 Q C 1.744 177.526 176.000 -0.365 0.000 0.982 240 Q CA 2.178 57.832 55.803 -0.248 0.000 0.850 240 Q CB -0.457 28.179 28.738 -0.169 0.000 0.901 240 Q HN 0.189 nan 8.270 nan 0.000 0.422 241 T N 0.544 114.744 114.554 -0.591 0.000 2.821 241 T HA -0.012 4.338 4.350 0.000 0.000 0.267 241 T C 1.705 175.973 174.700 -0.720 0.000 1.046 241 T CA 1.337 63.029 62.100 -0.681 0.000 1.139 241 T CB -0.154 68.078 68.868 -1.059 0.000 0.871 241 T HN 0.290 nan 8.240 nan 0.000 0.454 242 I N 1.280 121.342 120.570 -0.847 0.000 2.353 242 I HA -0.059 4.111 4.170 0.000 0.000 0.248 242 I C 2.903 178.736 176.117 -0.473 0.000 1.119 242 I CA 0.845 61.536 61.300 -1.015 0.000 1.417 242 I CB -0.465 36.952 38.000 -0.972 0.000 1.078 242 I HN 0.164 nan 8.210 nan 0.000 0.421 243 A N 0.691 123.311 122.820 -0.334 0.000 2.015 243 A HA -0.156 4.164 4.320 0.000 0.000 0.219 243 A C 2.282 179.788 177.584 -0.130 0.000 1.163 243 A CA 1.918 53.845 52.037 -0.183 0.000 0.646 243 A CB -0.485 18.423 19.000 -0.152 0.000 0.806 243 A HN 0.514 nan 8.150 nan 0.000 0.448 244 S N -1.331 114.275 115.700 -0.157 0.000 2.554 244 S HA 0.238 4.708 4.470 0.000 0.000 0.226 244 S C 0.328 174.895 174.600 -0.054 0.000 0.980 244 S CA -0.667 57.478 58.200 -0.092 0.000 0.939 244 S CB -0.085 63.060 63.200 -0.092 0.000 0.832 244 S HN 0.433 nan 8.310 nan 0.000 0.486 245 N N 0.000 118.673 118.700 -0.045 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.107 53.050 0.095 0.000 0.885 245 N CB 0.000 38.575 38.487 0.147 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667