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 1mlc_1_E DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.633 176.600 0.056 0.000 0.988 1 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 1 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 2 V N 4.361 124.288 119.914 0.022 0.000 2.289 2 V HA 0.530 4.650 4.120 0.000 0.000 0.272 2 V C -0.027 176.134 176.094 0.113 0.000 1.026 2 V CA -0.802 61.577 62.300 0.131 0.000 0.807 2 V CB -0.306 31.577 31.823 0.101 0.000 1.044 2 V HN 0.575 nan 8.190 nan 0.000 0.443 3 F N 2.024 121.977 119.950 0.005 0.000 2.539 3 F HA 0.487 5.014 4.527 0.000 0.000 0.340 3 F C 1.518 177.148 175.800 -0.284 0.000 1.185 3 F CA 0.852 58.779 58.000 -0.121 0.000 1.333 3 F CB 0.416 39.326 39.000 -0.150 0.000 1.152 3 F HN 0.549 nan 8.300 nan 0.000 0.602 4 G N 0.871 109.611 108.800 -0.100 0.000 2.420 4 G HA2 0.289 4.249 3.960 0.000 0.000 0.284 4 G HA3 0.289 4.249 3.960 0.000 0.000 0.284 4 G C 0.791 175.398 174.900 -0.489 0.000 1.177 4 G CA -0.607 44.355 45.100 -0.231 0.000 0.841 4 G HN 0.777 nan 8.290 nan 0.000 0.527 5 R N 0.622 120.825 120.500 -0.496 0.000 2.168 5 R HA -0.239 4.101 4.340 0.000 0.000 0.242 5 R C 2.068 178.254 176.300 -0.190 0.000 1.123 5 R CA 2.810 58.679 56.100 -0.385 0.000 0.928 5 R CB -0.752 29.585 30.300 0.062 0.000 0.873 5 R HN 0.545 nan 8.270 nan 0.000 0.434 6 c N 0.024 118.577 118.600 -0.078 0.000 2.507 6 c HA 0.081 4.651 4.570 0.000 0.000 0.280 6 c C 2.471 176.545 174.090 -0.027 0.000 1.345 6 c CA 0.330 56.648 56.329 -0.018 0.000 1.736 6 c CB -0.626 41.891 42.510 0.012 0.000 2.060 6 c HN 0.693 nan 8.230 nan 0.000 0.498 7 E N 0.869 121.047 120.200 -0.038 0.000 2.233 7 E HA -0.239 4.112 4.350 0.000 0.000 0.199 7 E C 1.961 178.617 176.600 0.092 0.000 1.004 7 E CA 1.010 57.420 56.400 0.017 0.000 0.819 7 E CB -0.115 29.590 29.700 0.009 0.000 0.738 7 E HN 0.628 nan 8.360 nan 0.000 0.478 8 L N -0.007 121.219 121.223 0.004 0.000 2.056 8 L HA -0.051 4.289 4.340 0.000 0.000 0.202 8 L C 2.580 179.413 176.870 -0.062 0.000 1.086 8 L CA 1.208 56.011 54.840 -0.062 0.000 0.758 8 L CB -0.824 41.066 42.059 -0.282 0.000 0.912 8 L HN 0.236 nan 8.230 nan 0.000 0.446 9 A N 0.239 123.033 122.820 -0.043 0.000 2.016 9 A HA -0.381 3.939 4.320 0.000 0.000 0.225 9 A C 2.314 179.902 177.584 0.007 0.000 1.230 9 A CA 2.530 54.572 52.037 0.010 0.000 0.678 9 A CB -0.993 18.041 19.000 0.057 0.000 0.826 9 A HN 0.645 nan 8.150 nan 0.000 0.484 10 A N -1.019 121.810 122.820 0.015 0.000 1.897 10 A HA 0.280 4.600 4.320 0.000 0.000 0.215 10 A C 2.462 180.063 177.584 0.028 0.000 1.181 10 A CA 1.946 53.997 52.037 0.023 0.000 0.620 10 A CB -0.871 18.146 19.000 0.030 0.000 0.821 10 A HN 1.252 nan 8.150 nan 0.000 0.443 11 A N -1.112 121.733 122.820 0.043 0.000 2.067 11 A HA 0.122 4.442 4.320 0.000 0.000 0.217 11 A C 2.175 179.803 177.584 0.074 0.000 1.156 11 A CA 1.250 53.340 52.037 0.088 0.000 0.683 11 A CB -0.406 18.683 19.000 0.148 0.000 0.808 11 A HN 0.494 nan 8.150 nan 0.000 0.455 12 M N 0.097 119.668 119.600 -0.048 0.000 2.160 12 M HA -0.122 4.358 4.480 0.000 0.000 0.264 12 M C 2.349 178.590 176.300 -0.099 0.000 1.073 12 M CA 1.936 57.156 55.300 -0.134 0.000 1.142 12 M CB -0.411 32.092 32.600 -0.162 0.000 1.358 12 M HN 0.625 nan 8.290 nan 0.000 0.422 13 K N 0.783 121.156 120.400 -0.045 0.000 2.009 13 K HA -0.186 4.134 4.320 0.000 0.000 0.210 13 K C 1.840 178.424 176.600 -0.027 0.000 1.049 13 K CA 1.633 57.906 56.287 -0.024 0.000 0.929 13 K CB -0.514 31.989 32.500 0.005 0.000 0.714 13 K HN 0.234 nan 8.250 nan 0.000 0.440 14 R N -0.045 120.441 120.500 -0.023 0.000 2.127 14 R HA -0.120 4.220 4.340 0.000 0.000 0.238 14 R C 1.968 178.182 176.300 -0.143 0.000 1.134 14 R CA 1.856 57.912 56.100 -0.074 0.000 0.975 14 R CB -0.472 29.774 30.300 -0.089 0.000 0.865 14 R HN 0.490 nan 8.270 nan 0.000 0.447 15 H N -0.802 118.206 119.070 -0.105 0.000 2.556 15 H HA 0.127 4.683 4.556 -0.000 0.000 0.268 15 H C 0.713 175.959 175.328 -0.136 0.000 0.996 15 H CA 0.720 56.689 56.048 -0.132 0.000 1.157 15 H CB 0.329 29.978 29.762 -0.187 0.000 1.355 15 H HN 0.438 nan 8.280 nan 0.000 0.597 16 G N 0.740 109.520 108.800 -0.033 0.000 2.324 16 G HA2 -0.265 3.695 3.960 0.000 0.000 0.292 16 G HA3 -0.265 3.695 3.960 0.000 0.000 0.292 16 G C 0.646 175.525 174.900 -0.034 0.000 1.079 16 G CA 0.301 45.396 45.100 -0.008 0.000 1.026 16 G HN 0.451 nan 8.290 nan 0.000 0.506 17 L N -0.675 120.419 121.223 -0.215 0.000 2.567 17 L HA 0.191 4.531 4.340 0.000 0.000 0.225 17 L C 1.397 178.168 176.870 -0.164 0.000 1.119 17 L CA 0.286 54.794 54.840 -0.555 0.000 0.871 17 L CB 0.187 41.514 42.059 -1.221 0.000 1.036 17 L HN 0.469 nan 8.230 nan 0.000 0.459 18 D N 0.195 120.606 120.400 0.019 0.000 2.389 18 D HA -0.006 4.634 4.640 0.000 0.000 0.247 18 D C 0.603 177.020 176.300 0.195 0.000 1.128 18 D CA 0.278 54.373 54.000 0.157 0.000 0.884 18 D CB 0.303 41.168 40.800 0.108 0.000 1.194 18 D HN 0.109 nan 8.370 nan 0.000 0.441 19 N N 1.162 120.004 118.700 0.237 0.000 2.713 19 N HA -0.315 4.425 4.740 0.000 0.000 0.251 19 N C -0.939 174.696 175.510 0.208 0.000 1.117 19 N CA 0.055 53.212 53.050 0.178 0.000 0.770 19 N CB -0.987 37.550 38.487 0.084 0.000 1.137 19 N HN 0.460 nan 8.380 nan 0.000 0.566 20 Y N 1.948 122.404 120.300 0.260 0.000 2.650 20 Y HA 0.066 4.616 4.550 -0.000 0.000 0.342 20 Y C 1.126 177.282 175.900 0.427 0.000 1.110 20 Y CA 0.467 58.740 58.100 0.289 0.000 1.438 20 Y CB 0.150 38.743 38.460 0.220 0.000 1.181 20 Y HN 0.013 nan 8.280 nan 0.000 0.526 21 R N 3.917 124.515 120.500 0.164 0.000 3.627 21 R HA -0.234 4.106 4.340 0.000 0.000 0.281 21 R C 0.880 177.096 176.300 -0.140 0.000 1.140 21 R CA 0.943 57.125 56.100 0.137 0.000 0.761 21 R CB -1.894 28.638 30.300 0.387 0.000 1.181 21 R HN 1.263 nan 8.270 nan 0.000 0.472 22 G N -0.983 107.724 108.800 -0.156 0.000 2.142 22 G HA2 -0.324 3.636 3.960 0.000 0.000 0.225 22 G HA3 -0.324 3.636 3.960 0.000 0.000 0.225 22 G C -0.510 174.157 174.900 -0.389 0.000 1.015 22 G CA 0.168 45.098 45.100 -0.284 0.000 0.716 22 G HN 0.346 nan 8.290 nan 0.000 0.508 23 Y N 1.996 122.434 120.300 0.230 0.000 2.369 23 Y HA 0.547 5.097 4.550 0.000 0.000 0.337 23 Y C 1.181 177.299 175.900 0.363 0.000 0.961 23 Y CA -0.509 57.737 58.100 0.243 0.000 1.186 23 Y CB 1.149 39.736 38.460 0.211 0.000 1.139 23 Y HN 0.341 nan 8.280 nan 0.000 0.494 24 S N 2.873 118.794 115.700 0.369 0.000 2.580 24 S HA 0.032 4.502 4.470 0.000 0.000 0.266 24 S C 1.200 176.069 174.600 0.447 0.000 1.354 24 S CA -0.840 57.559 58.200 0.331 0.000 1.008 24 S CB 0.792 64.131 63.200 0.231 0.000 0.898 24 S HN 0.777 nan 8.310 nan 0.000 0.555 25 L N 1.033 122.459 121.223 0.338 0.000 2.353 25 L HA -0.032 4.308 4.340 0.000 0.000 0.220 25 L C 2.018 179.098 176.870 0.350 0.000 1.133 25 L CA 1.721 56.758 54.840 0.329 0.000 0.798 25 L CB -1.631 40.538 42.059 0.183 0.000 0.922 25 L HN 1.015 nan 8.230 nan 0.000 0.445 26 G N -0.645 108.348 108.800 0.322 0.000 2.411 26 G HA2 -0.230 3.730 3.960 0.000 0.000 0.213 26 G HA3 -0.230 3.730 3.960 0.000 0.000 0.213 26 G C 1.293 176.353 174.900 0.267 0.000 1.166 26 G CA 0.519 45.808 45.100 0.316 0.000 0.802 26 G HN 0.397 nan 8.290 nan 0.000 0.533 27 N N 0.041 118.897 118.700 0.261 0.000 2.091 27 N HA -0.190 4.550 4.740 0.000 0.000 0.193 27 N C 1.875 177.342 175.510 -0.072 0.000 1.021 27 N CA 1.842 55.015 53.050 0.206 0.000 0.862 27 N CB -0.195 38.406 38.487 0.191 0.000 1.018 27 N HN 0.591 nan 8.380 nan 0.000 0.429 28 W N 0.330 121.620 121.300 -0.017 0.000 2.413 28 W HA 0.048 4.708 4.660 0.000 0.000 0.315 28 W C 2.135 178.534 176.519 -0.200 0.000 1.186 28 W CA 0.019 57.241 57.345 -0.205 0.000 1.326 28 W CB -0.973 28.344 29.460 -0.239 0.000 1.153 28 W HN -0.201 nan 8.180 nan 0.000 0.489 29 V N 0.168 120.148 119.914 0.110 0.000 2.867 29 V HA -0.306 3.814 4.120 0.000 0.000 0.260 29 V C 2.094 177.983 176.094 -0.342 0.000 1.099 29 V CA 1.643 63.953 62.300 0.018 0.000 1.122 29 V CB -1.137 30.779 31.823 0.155 0.000 0.708 29 V HN 0.501 nan 8.190 nan 0.000 0.490 30 c N 0.088 118.413 118.600 -0.459 0.000 2.486 30 c HA 0.084 4.654 4.570 0.000 0.000 0.279 30 c C 3.023 176.885 174.090 -0.380 0.000 1.302 30 c CA 0.663 56.501 56.329 -0.818 0.000 1.720 30 c CB -0.987 41.281 42.510 -0.404 0.000 2.030 30 c HN 0.563 nan 8.230 nan 0.000 0.490 31 A N 0.877 123.594 122.820 -0.171 0.000 1.845 31 A HA 0.127 4.447 4.320 0.000 0.000 0.215 31 A C 2.490 179.916 177.584 -0.263 0.000 1.195 31 A CA 2.135 54.099 52.037 -0.121 0.000 0.616 31 A CB -1.436 17.427 19.000 -0.228 0.000 0.832 31 A HN 0.943 nan 8.150 nan 0.000 0.443 32 A N -0.627 122.005 122.820 -0.314 0.000 2.131 32 A HA -0.144 4.176 4.320 0.000 0.000 0.220 32 A C 1.971 179.206 177.584 -0.582 0.000 1.158 32 A CA 2.373 54.230 52.037 -0.301 0.000 0.665 32 A CB -0.376 18.538 19.000 -0.144 0.000 0.795 32 A HN 0.500 nan 8.150 nan 0.000 0.460 33 K N -0.552 119.335 120.400 -0.856 0.000 2.005 33 K HA 0.044 4.364 4.320 0.000 0.000 0.206 33 K C 1.237 177.197 176.600 -1.067 0.000 1.044 33 K CA 1.581 57.011 56.287 -1.428 0.000 0.942 33 K CB -0.593 30.870 32.500 -1.728 0.000 0.727 33 K HN 0.319 nan 8.250 nan 0.000 0.439 34 F N 1.422 121.120 119.950 -0.421 0.000 2.456 34 F HA 0.100 4.627 4.527 0.000 0.000 0.298 34 F C 2.036 177.740 175.800 -0.160 0.000 1.104 34 F CA 0.557 58.418 58.000 -0.232 0.000 1.435 34 F CB -0.057 38.845 39.000 -0.163 0.000 1.078 34 F HN 0.063 nan 8.300 nan 0.000 0.546 35 E N 0.284 120.446 120.200 -0.062 0.000 2.013 35 E HA -0.083 4.267 4.350 0.000 0.000 0.196 35 E C 2.254 178.813 176.600 -0.069 0.000 0.964 35 E CA 1.679 58.066 56.400 -0.022 0.000 0.854 35 E CB -0.927 28.773 29.700 -0.001 0.000 0.816 35 E HN 0.270 nan 8.360 nan 0.000 0.489 36 S N 0.436 116.068 115.700 -0.115 0.000 2.548 36 S HA -0.028 4.442 4.470 0.000 0.000 0.215 36 S C 0.711 175.229 174.600 -0.137 0.000 0.976 36 S CA 0.594 58.745 58.200 -0.082 0.000 0.908 36 S CB -0.251 62.931 63.200 -0.031 0.000 0.781 36 S HN 0.431 nan 8.310 nan 0.000 0.519 37 N N 0.802 119.312 118.700 -0.316 0.000 2.740 37 N HA -0.280 4.460 4.740 0.000 0.000 0.248 37 N C -0.353 175.023 175.510 -0.224 0.000 1.062 37 N CA 0.812 53.586 53.050 -0.460 0.000 0.704 37 N CB -2.343 35.989 38.487 -0.259 0.000 0.968 37 N HN 0.357 nan 8.380 nan 0.000 0.547 38 F N -4.164 115.745 119.950 -0.068 0.000 2.840 38 F HA -0.264 4.263 4.527 0.000 0.000 0.310 38 F C 0.808 176.659 175.800 0.085 0.000 0.688 38 F CA 0.845 58.844 58.000 -0.002 0.000 1.286 38 F CB -2.168 36.853 39.000 0.035 0.000 1.612 38 F HN 0.550 nan 8.300 nan 0.000 0.335 39 N N 1.081 119.890 118.700 0.181 0.000 2.434 39 N HA 0.274 5.014 4.740 0.000 0.000 0.272 39 N C 1.194 176.790 175.510 0.144 0.000 1.040 39 N CA 0.809 53.951 53.050 0.154 0.000 0.956 39 N CB 1.315 39.853 38.487 0.086 0.000 1.108 39 N HN 0.232 nan 8.380 nan 0.000 0.481 40 T N 0.565 115.226 114.554 0.179 0.000 3.113 40 T HA 0.023 4.373 4.350 0.000 0.000 0.256 40 T C 0.813 175.585 174.700 0.120 0.000 1.131 40 T CA 0.882 63.081 62.100 0.166 0.000 1.074 40 T CB 0.019 69.023 68.868 0.227 0.000 0.944 40 T HN 0.566 nan 8.240 nan 0.000 0.516 41 Q N 0.550 120.408 119.800 0.097 0.000 2.171 41 Q HA 0.557 4.897 4.340 0.000 0.000 0.218 41 Q C 0.534 176.568 176.000 0.057 0.000 0.822 41 Q CA -0.373 55.478 55.803 0.081 0.000 0.987 41 Q CB 0.792 29.568 28.738 0.065 0.000 1.144 41 Q HN 0.605 nan 8.270 nan 0.000 0.494 42 A N 1.533 124.384 122.820 0.051 0.000 2.520 42 A HA 0.345 4.665 4.320 0.000 0.000 0.245 42 A C 0.346 177.923 177.584 -0.011 0.000 1.072 42 A CA 0.407 52.455 52.037 0.019 0.000 0.761 42 A CB 0.007 19.018 19.000 0.018 0.000 1.004 42 A HN 0.236 nan 8.150 nan 0.000 0.499 43 T N 0.114 114.632 114.554 -0.060 0.000 2.909 43 T HA 0.633 4.983 4.350 0.000 0.000 0.299 43 T C -0.831 173.796 174.700 -0.123 0.000 1.073 43 T CA -0.816 61.187 62.100 -0.162 0.000 0.999 43 T CB 1.497 70.195 68.868 -0.282 0.000 1.098 43 T HN 0.959 nan 8.240 nan 0.000 0.477 44 N N 0.688 119.305 118.700 -0.139 0.000 2.264 44 N HA 0.595 5.335 4.740 0.000 0.000 0.288 44 N C -1.352 174.102 175.510 -0.094 0.000 1.094 44 N CA -0.909 52.091 53.050 -0.084 0.000 0.817 44 N CB 1.931 40.392 38.487 -0.044 0.000 1.604 44 N HN 0.643 nan 8.380 nan 0.000 0.473 45 R N 1.358 121.819 120.500 -0.065 0.000 2.664 45 R HA 0.501 4.841 4.340 0.000 0.000 0.286 45 R C -0.445 175.840 176.300 -0.025 0.000 0.967 45 R CA -0.691 55.380 56.100 -0.050 0.000 0.933 45 R CB 1.311 31.586 30.300 -0.041 0.000 1.146 45 R HN 0.694 nan 8.270 nan 0.000 0.468 46 N N -1.075 117.617 118.700 -0.013 0.000 2.671 46 N HA 0.284 5.024 4.740 0.000 0.000 0.303 46 N C -0.354 175.156 175.510 -0.001 0.000 1.277 46 N CA -0.897 52.150 53.050 -0.005 0.000 0.933 46 N CB 1.090 39.577 38.487 0.000 0.000 1.190 46 N HN 0.585 nan 8.380 nan 0.000 0.600 47 T N -2.562 111.992 114.554 0.000 0.000 3.242 47 T HA 0.216 4.566 4.350 0.000 0.000 0.253 47 T C -0.537 174.166 174.700 0.005 0.000 0.946 47 T CA -0.499 61.602 62.100 0.002 0.000 0.944 47 T CB -0.607 68.261 68.868 -0.000 0.000 1.122 47 T HN 0.656 nan 8.240 nan 0.000 0.546 48 D N -0.956 119.450 120.400 0.009 0.000 2.497 48 D HA 0.212 4.852 4.640 0.000 0.000 0.256 48 D C 1.433 177.745 176.300 0.019 0.000 1.273 48 D CA 0.223 54.231 54.000 0.013 0.000 0.812 48 D CB -0.314 40.495 40.800 0.014 0.000 1.190 48 D HN 0.554 nan 8.370 nan 0.000 0.524 49 G N 0.608 109.420 108.800 0.019 0.000 2.176 49 G HA2 -0.221 3.739 3.960 0.000 0.000 0.232 49 G HA3 -0.221 3.739 3.960 0.000 0.000 0.232 49 G C 0.310 175.233 174.900 0.039 0.000 0.986 49 G CA 0.357 45.472 45.100 0.025 0.000 0.643 49 G HN 0.950 nan 8.290 nan 0.000 0.522 50 S N -0.616 115.109 115.700 0.041 0.000 2.681 50 S HA 0.875 5.345 4.470 0.000 0.000 0.299 50 S C -0.334 174.297 174.600 0.051 0.000 1.113 50 S CA 0.372 58.612 58.200 0.066 0.000 1.013 50 S CB 2.632 65.874 63.200 0.069 0.000 1.076 50 S HN 0.772 nan 8.310 nan 0.000 0.534 51 T N 1.763 116.371 114.554 0.090 0.000 2.971 51 T HA 0.435 4.785 4.350 0.000 0.000 0.304 51 T C -1.711 173.013 174.700 0.040 0.000 1.038 51 T CA -0.786 61.296 62.100 -0.030 0.000 1.007 51 T CB 1.350 70.114 68.868 -0.174 0.000 1.055 51 T HN 0.642 nan 8.240 nan 0.000 0.451 52 D N 1.707 122.084 120.400 -0.039 0.000 2.255 52 D HA 0.399 5.039 4.640 0.000 0.000 0.249 52 D C -0.739 175.527 176.300 -0.057 0.000 1.078 52 D CA 0.121 54.162 54.000 0.069 0.000 0.896 52 D CB 1.025 41.851 40.800 0.043 0.000 1.194 52 D HN 0.417 nan 8.370 nan 0.000 0.429 53 Y N -0.226 120.120 120.300 0.078 0.000 2.499 53 Y HA 0.455 5.005 4.550 0.000 0.000 0.347 53 Y C 1.106 177.043 175.900 0.061 0.000 0.987 53 Y CA -0.505 57.634 58.100 0.066 0.000 1.044 53 Y CB 2.033 40.533 38.460 0.068 0.000 1.245 53 Y HN 0.634 nan 8.280 nan 0.000 0.461 54 G N 2.006 110.928 108.800 0.202 0.000 2.914 54 G HA2 -0.342 3.618 3.960 0.000 0.000 0.254 54 G HA3 -0.342 3.618 3.960 0.000 0.000 0.254 54 G C 0.951 175.903 174.900 0.086 0.000 1.449 54 G CA 0.251 45.430 45.100 0.131 0.000 0.925 54 G HN 0.983 nan 8.290 nan 0.000 0.555 55 I N -0.629 119.970 120.570 0.049 0.000 2.182 55 I HA -0.235 3.935 4.170 0.000 0.000 0.248 55 I C 2.395 178.489 176.117 -0.038 0.000 1.073 55 I CA 2.310 63.608 61.300 -0.003 0.000 1.335 55 I CB -0.088 37.880 38.000 -0.053 0.000 1.031 55 I HN 0.445 nan 8.210 nan 0.000 0.420 56 L N -0.385 120.833 121.223 -0.007 0.000 2.616 56 L HA 0.118 4.458 4.340 0.000 0.000 0.229 56 L C 0.348 177.365 176.870 0.246 0.000 1.110 56 L CA -0.010 54.839 54.840 0.015 0.000 0.884 56 L CB 0.131 42.156 42.059 -0.058 0.000 1.115 56 L HN 0.266 nan 8.230 nan 0.000 0.481 57 Q N 1.169 121.076 119.800 0.178 0.000 2.460 57 Q HA -0.189 4.151 4.340 0.000 0.000 0.311 57 Q C -0.187 175.948 176.000 0.225 0.000 1.396 57 Q CA 0.640 56.554 55.803 0.184 0.000 0.838 57 Q CB -1.527 27.303 28.738 0.154 0.000 1.140 57 Q HN 0.264 nan 8.270 nan 0.000 0.415 58 I N 0.642 121.354 120.570 0.238 0.000 2.993 58 I HA 0.068 4.238 4.170 0.000 0.000 0.286 58 I C 1.205 177.507 176.117 0.308 0.000 1.215 58 I CA 0.368 61.802 61.300 0.223 0.000 1.393 58 I CB 0.239 38.349 38.000 0.184 0.000 1.371 58 I HN 0.215 nan 8.210 nan 0.000 0.602 59 N N 2.022 120.957 118.700 0.391 0.000 2.321 59 N HA 0.137 4.877 4.740 0.000 0.000 0.299 59 N C 0.587 176.281 175.510 0.307 0.000 1.048 59 N CA -0.276 52.969 53.050 0.326 0.000 0.836 59 N CB 1.732 40.353 38.487 0.224 0.000 1.269 59 N HN 0.536 nan 8.380 nan 0.000 0.486 60 S N 2.917 118.776 115.700 0.265 0.000 2.474 60 S HA -0.097 4.374 4.470 0.000 0.000 0.235 60 S C 1.673 176.336 174.600 0.104 0.000 0.997 60 S CA 0.445 58.755 58.200 0.184 0.000 0.949 60 S CB 0.094 63.423 63.200 0.214 0.000 0.766 60 S HN 0.670 nan 8.310 nan 0.000 0.517 61 R N -0.094 120.463 120.500 0.096 0.000 2.055 61 R HA -0.040 4.300 4.340 0.000 0.000 0.228 61 R C 1.712 178.036 176.300 0.040 0.000 1.143 61 R CA 1.526 57.673 56.100 0.078 0.000 0.945 61 R CB -0.238 30.129 30.300 0.111 0.000 0.841 61 R HN 0.501 nan 8.270 nan 0.000 0.429 62 W N -0.572 120.451 121.300 -0.462 0.000 2.539 62 W HA 0.099 4.759 4.660 -0.000 0.000 0.299 62 W C 2.016 178.114 176.519 -0.702 0.000 1.165 62 W CA 0.288 57.153 57.345 -0.800 0.000 1.400 62 W CB -1.061 27.487 29.460 -1.520 0.000 1.123 62 W HN 0.153 nan 8.180 nan 0.000 0.533 63 W N 0.008 121.454 121.300 0.243 0.000 2.452 63 W HA 0.013 4.673 4.660 -0.000 0.000 0.313 63 W C 1.336 177.894 176.519 0.066 0.000 1.176 63 W CA 1.187 58.612 57.345 0.134 0.000 1.350 63 W CB -1.101 28.417 29.460 0.097 0.000 1.148 63 W HN -0.274 nan 8.180 nan 0.000 0.498 64 c N -0.433 118.311 118.600 0.240 0.000 2.710 64 c HA 0.683 5.253 4.570 0.000 0.000 0.367 64 c C -0.354 173.751 174.090 0.025 0.000 1.315 64 c CA -1.274 55.110 56.329 0.091 0.000 1.764 64 c CB 0.702 43.225 42.510 0.021 0.000 2.182 64 c HN 0.334 nan 8.230 nan 0.000 0.491 65 N N 0.225 118.911 118.700 -0.023 0.000 2.443 65 N HA 0.440 5.180 4.740 0.000 0.000 0.269 65 N C -0.443 175.033 175.510 -0.058 0.000 0.985 65 N CA -0.176 52.858 53.050 -0.027 0.000 0.921 65 N CB 1.000 39.475 38.487 -0.020 0.000 1.195 65 N HN 0.820 nan 8.380 nan 0.000 0.492 66 D N 2.376 122.758 120.400 -0.030 0.000 2.440 66 D HA 0.221 4.861 4.640 0.000 0.000 0.216 66 D C 1.211 177.524 176.300 0.023 0.000 1.150 66 D CA 0.045 54.033 54.000 -0.020 0.000 0.832 66 D CB -0.233 40.591 40.800 0.039 0.000 0.992 66 D HN 0.740 nan 8.370 nan 0.000 0.502 67 G N 1.779 110.587 108.800 0.012 0.000 2.257 67 G HA2 -0.438 3.522 3.960 0.000 0.000 0.267 67 G HA3 -0.438 3.522 3.960 0.000 0.000 0.267 67 G C 1.188 176.103 174.900 0.024 0.000 0.984 67 G CA 0.686 45.795 45.100 0.015 0.000 0.626 67 G HN 0.586 nan 8.290 nan 0.000 0.540 68 R N -0.406 120.118 120.500 0.040 0.000 2.509 68 R HA 0.367 4.707 4.340 0.000 0.000 0.297 68 R C 0.305 176.630 176.300 0.041 0.000 0.951 68 R CA 0.513 56.637 56.100 0.040 0.000 1.103 68 R CB 0.010 30.340 30.300 0.050 0.000 1.283 68 R HN 0.277 nan 8.270 nan 0.000 0.534 69 T N 3.498 118.079 114.554 0.045 0.000 2.889 69 T HA 0.337 4.687 4.350 0.000 0.000 0.291 69 T C -2.299 172.414 174.700 0.021 0.000 0.995 69 T CA -1.298 60.827 62.100 0.042 0.000 1.092 69 T CB 1.457 70.362 68.868 0.061 0.000 0.954 69 T HN 0.027 nan 8.240 nan 0.000 0.506 70 P HA 0.395 nan 4.420 nan 0.000 0.292 70 P C 0.550 177.847 177.300 -0.005 0.000 1.287 70 P CA -0.192 62.911 63.100 0.004 0.000 0.800 70 P CB 0.817 32.520 31.700 0.006 0.000 0.945 71 G N 1.537 110.321 108.800 -0.026 0.000 2.256 71 G HA2 -0.216 3.744 3.960 0.000 0.000 0.272 71 G HA3 -0.216 3.744 3.960 0.000 0.000 0.272 71 G C 0.237 175.089 174.900 -0.080 0.000 1.076 71 G CA 0.082 45.151 45.100 -0.053 0.000 0.882 71 G HN 0.730 nan 8.290 nan 0.000 0.497 72 S N -1.090 114.568 115.700 -0.071 0.000 2.528 72 S HA 0.542 5.012 4.470 0.000 0.000 0.277 72 S C 1.618 176.138 174.600 -0.133 0.000 1.297 72 S CA 0.092 58.245 58.200 -0.079 0.000 1.052 72 S CB 0.682 63.858 63.200 -0.041 0.000 0.917 72 S HN 0.522 nan 8.310 nan 0.000 0.492 73 R N 2.719 123.107 120.500 -0.186 0.000 2.225 73 R HA 0.221 4.561 4.340 0.000 0.000 0.194 73 R C 0.037 176.250 176.300 -0.146 0.000 0.949 73 R CA 0.073 56.028 56.100 -0.241 0.000 1.088 73 R CB -0.078 29.943 30.300 -0.464 0.000 1.106 73 R HN 0.736 nan 8.270 nan 0.000 0.566 74 N N 1.243 119.886 118.700 -0.096 0.000 2.708 74 N HA -0.167 4.573 4.740 0.000 0.000 0.255 74 N C 0.223 175.750 175.510 0.028 0.000 1.046 74 N CA 0.188 53.232 53.050 -0.009 0.000 0.715 74 N CB -1.083 37.396 38.487 -0.014 0.000 0.895 74 N HN 0.235 nan 8.380 nan 0.000 0.545 75 L N -1.144 120.114 121.223 0.058 0.000 2.056 75 L HA -0.139 4.201 4.340 0.000 0.000 0.207 75 L C 2.100 179.120 176.870 0.249 0.000 1.078 75 L CA 1.384 56.316 54.840 0.153 0.000 0.749 75 L CB -0.316 41.833 42.059 0.150 0.000 0.901 75 L HN 0.461 nan 8.230 nan 0.000 0.433 76 c N 0.451 119.251 118.600 0.333 0.000 2.525 76 c HA 0.030 4.600 4.570 0.000 0.000 0.279 76 c C 1.312 175.474 174.090 0.121 0.000 1.437 76 c CA -0.687 55.773 56.329 0.219 0.000 1.704 76 c CB -2.342 40.299 42.510 0.218 0.000 1.672 76 c HN 0.641 nan 8.230 nan 0.000 0.582 77 N N 1.746 120.504 118.700 0.096 0.000 2.777 77 N HA -0.221 4.519 4.740 0.000 0.000 0.290 77 N C -0.683 174.849 175.510 0.038 0.000 1.040 77 N CA 1.060 54.141 53.050 0.051 0.000 0.819 77 N CB -1.056 37.454 38.487 0.039 0.000 0.952 77 N HN 0.717 nan 8.380 nan 0.000 0.584 78 I N -2.048 118.541 120.570 0.032 0.000 2.918 78 I HA 0.552 4.722 4.170 0.000 0.000 0.301 78 I C -2.750 173.357 176.117 -0.017 0.000 1.312 78 I CA -2.442 58.863 61.300 0.009 0.000 1.007 78 I CB 2.114 40.120 38.000 0.010 0.000 1.281 78 I HN -0.157 nan 8.210 nan 0.000 0.440 79 P HA 0.176 nan 4.420 nan 0.000 0.271 79 P C 0.385 177.608 177.300 -0.128 0.000 1.220 79 P CA -0.289 62.771 63.100 -0.068 0.000 0.768 79 P CB 0.662 32.334 31.700 -0.047 0.000 0.848 80 c N 1.589 120.039 118.600 -0.250 0.000 2.409 80 c HA -0.139 4.431 4.570 0.000 0.000 0.284 80 c C 2.653 176.516 174.090 -0.379 0.000 1.354 80 c CA 1.775 57.818 56.329 -0.477 0.000 1.787 80 c CB -1.815 39.986 42.510 -1.181 0.000 1.900 80 c HN 0.674 nan 8.230 nan 0.000 0.520 81 S N 1.520 117.083 115.700 -0.229 0.000 2.442 81 S HA -0.055 4.415 4.470 0.000 0.000 0.236 81 S C 1.825 176.412 174.600 -0.021 0.000 1.007 81 S CA 1.239 59.396 58.200 -0.072 0.000 0.965 81 S CB -0.380 62.805 63.200 -0.025 0.000 0.773 81 S HN 0.643 nan 8.310 nan 0.000 0.504 82 A N 1.355 124.151 122.820 -0.040 0.000 2.119 82 A HA 0.357 4.677 4.320 0.000 0.000 0.217 82 A C 2.070 179.657 177.584 0.004 0.000 1.153 82 A CA 0.579 52.610 52.037 -0.010 0.000 0.692 82 A CB -0.539 18.453 19.000 -0.013 0.000 0.799 82 A HN 0.563 nan 8.150 nan 0.000 0.458 83 L N -0.580 120.641 121.223 -0.004 0.000 2.599 83 L HA 0.112 4.452 4.340 0.000 0.000 0.230 83 L C 1.522 178.443 176.870 0.084 0.000 1.141 83 L CA 0.316 55.175 54.840 0.032 0.000 0.877 83 L CB -0.111 41.968 42.059 0.032 0.000 1.009 83 L HN 0.389 nan 8.230 nan 0.000 0.447 84 L N -1.584 119.689 121.223 0.085 0.000 2.616 84 L HA 0.099 4.439 4.340 0.000 0.000 0.229 84 L C 1.499 178.423 176.870 0.091 0.000 1.110 84 L CA 0.015 54.925 54.840 0.116 0.000 0.884 84 L CB 0.382 42.530 42.059 0.148 0.000 1.115 84 L HN 0.122 nan 8.230 nan 0.000 0.481 85 S N -0.474 115.269 115.700 0.070 0.000 2.612 85 S HA 0.002 4.472 4.470 0.000 0.000 0.253 85 S C 1.449 176.107 174.600 0.097 0.000 1.346 85 S CA -0.047 58.193 58.200 0.067 0.000 0.976 85 S CB 1.070 64.299 63.200 0.049 0.000 0.949 85 S HN 0.236 nan 8.310 nan 0.000 0.584 86 S N 0.531 116.282 115.700 0.086 0.000 2.528 86 S HA 0.074 4.544 4.470 0.000 0.000 0.219 86 S C 0.310 175.020 174.600 0.183 0.000 0.985 86 S CA -0.103 58.164 58.200 0.111 0.000 0.914 86 S CB -0.094 63.110 63.200 0.007 0.000 0.776 86 S HN 0.740 nan 8.310 nan 0.000 0.526 87 D N 2.768 123.244 120.400 0.127 0.000 2.517 87 D HA 0.082 4.722 4.640 0.000 0.000 0.220 87 D C 1.119 177.461 176.300 0.070 0.000 1.158 87 D CA -0.482 53.588 54.000 0.118 0.000 0.992 87 D CB -0.213 40.629 40.800 0.070 0.000 1.058 87 D HN 0.430 nan 8.370 nan 0.000 0.516 88 I N 0.512 121.122 120.570 0.066 0.000 3.284 88 I HA -0.191 3.979 4.170 0.000 0.000 0.298 88 I C 0.861 176.819 176.117 -0.266 0.000 1.316 88 I CA 0.425 61.646 61.300 -0.132 0.000 1.346 88 I CB -0.495 37.315 38.000 -0.317 0.000 1.041 88 I HN -0.007 nan 8.210 nan 0.000 0.550 89 T N 1.399 115.843 114.554 -0.182 0.000 2.701 89 T HA -0.103 4.247 4.350 0.000 0.000 0.263 89 T C 2.236 176.854 174.700 -0.137 0.000 1.040 89 T CA 1.578 63.561 62.100 -0.195 0.000 1.147 89 T CB -0.429 68.455 68.868 0.026 0.000 0.865 89 T HN 0.642 nan 8.240 nan 0.000 0.426 90 A N 1.745 124.525 122.820 -0.067 0.000 1.882 90 A HA -0.246 4.074 4.320 0.000 0.000 0.220 90 A C 2.609 180.150 177.584 -0.071 0.000 1.253 90 A CA 2.624 54.635 52.037 -0.045 0.000 0.664 90 A CB -1.443 17.546 19.000 -0.019 0.000 0.838 90 A HN 0.424 nan 8.150 nan 0.000 0.460 91 S N -0.979 114.669 115.700 -0.087 0.000 2.378 91 S HA -0.185 4.285 4.470 0.000 0.000 0.221 91 S C 1.963 176.461 174.600 -0.171 0.000 1.037 91 S CA 1.770 59.910 58.200 -0.100 0.000 1.069 91 S CB -0.781 62.352 63.200 -0.112 0.000 1.006 91 S HN 0.394 nan 8.310 nan 0.000 0.423 92 V N 2.044 121.785 119.914 -0.289 0.000 2.317 92 V HA -0.290 3.830 4.120 0.000 0.000 0.251 92 V C 2.078 177.986 176.094 -0.309 0.000 1.065 92 V CA 2.307 64.370 62.300 -0.394 0.000 1.049 92 V CB -1.019 30.446 31.823 -0.597 0.000 0.651 92 V HN 0.506 nan 8.190 nan 0.000 0.450 93 N N -1.441 117.129 118.700 -0.216 0.000 2.166 93 N HA -0.199 4.541 4.740 0.000 0.000 0.186 93 N C 1.911 177.361 175.510 -0.099 0.000 1.019 93 N CA 1.564 54.539 53.050 -0.124 0.000 0.856 93 N CB -0.202 38.248 38.487 -0.060 0.000 0.993 93 N HN 0.583 nan 8.380 nan 0.000 0.426 94 c N 0.022 118.569 118.600 -0.088 0.000 2.518 94 c HA 0.216 4.786 4.570 0.000 0.000 0.279 94 c C 2.802 176.831 174.090 -0.103 0.000 1.279 94 c CA 0.893 57.186 56.329 -0.060 0.000 1.703 94 c CB -1.347 41.150 42.510 -0.021 0.000 2.072 94 c HN 0.541 nan 8.230 nan 0.000 0.487 95 A N 0.544 123.321 122.820 -0.071 0.000 1.997 95 A HA -0.272 4.048 4.320 0.000 0.000 0.221 95 A C 2.170 179.755 177.584 0.001 0.000 1.172 95 A CA 2.127 54.209 52.037 0.075 0.000 0.645 95 A CB -0.695 18.347 19.000 0.070 0.000 0.813 95 A HN 0.799 nan 8.150 nan 0.000 0.454 96 K N -0.792 119.510 120.400 -0.162 0.000 2.147 96 K HA -0.163 4.157 4.320 0.000 0.000 0.205 96 K C 2.159 178.761 176.600 0.003 0.000 1.049 96 K CA 1.634 57.806 56.287 -0.191 0.000 0.936 96 K CB -0.124 32.221 32.500 -0.258 0.000 0.722 96 K HN 0.534 nan 8.250 nan 0.000 0.446 97 K N 1.075 121.463 120.400 -0.020 0.000 2.062 97 K HA -0.040 4.280 4.320 0.000 0.000 0.205 97 K C 2.002 178.565 176.600 -0.062 0.000 1.051 97 K CA 0.735 57.037 56.287 0.025 0.000 0.941 97 K CB 0.019 32.561 32.500 0.070 0.000 0.719 97 K HN -0.010 nan 8.250 nan 0.000 0.440 98 I N 0.930 121.290 120.570 -0.349 0.000 2.151 98 I HA -0.342 3.828 4.170 0.000 0.000 0.243 98 I C 2.096 178.099 176.117 -0.190 0.000 1.080 98 I CA 1.374 62.316 61.300 -0.597 0.000 1.339 98 I CB -0.397 37.035 38.000 -0.947 0.000 1.039 98 I HN 0.038 nan 8.210 nan 0.000 0.409 99 V N -1.700 118.209 119.914 -0.009 0.000 2.216 99 V HA -0.253 3.867 4.120 0.000 0.000 0.243 99 V C 2.378 178.564 176.094 0.154 0.000 1.044 99 V CA 1.941 64.302 62.300 0.102 0.000 0.995 99 V CB -1.453 30.520 31.823 0.251 0.000 0.633 99 V HN 0.351 nan 8.190 nan 0.000 0.446 100 S N 0.522 116.345 115.700 0.204 0.000 2.511 100 S HA -0.372 4.098 4.470 0.000 0.000 0.282 100 S C 1.310 176.001 174.600 0.151 0.000 1.179 100 S CA 2.452 60.759 58.200 0.178 0.000 1.125 100 S CB -0.945 62.358 63.200 0.170 0.000 1.035 100 S HN 0.774 nan 8.310 nan 0.000 0.452 101 D N 0.853 121.344 120.400 0.152 0.000 2.403 101 D HA 0.308 4.948 4.640 0.000 0.000 0.260 101 D C 1.060 177.439 176.300 0.131 0.000 1.243 101 D CA 0.634 54.742 54.000 0.179 0.000 0.918 101 D CB -0.900 40.068 40.800 0.279 0.000 0.939 101 D HN 0.479 nan 8.370 nan 0.000 0.507 102 G N 1.225 110.089 108.800 0.107 0.000 2.424 102 G HA2 -0.358 3.603 3.960 0.000 0.000 0.294 102 G HA3 -0.358 3.603 3.960 0.000 0.000 0.294 102 G C 1.001 175.938 174.900 0.061 0.000 0.939 102 G CA 0.317 45.470 45.100 0.087 0.000 1.143 102 G HN 0.332 nan 8.290 nan 0.000 0.507 103 N N -0.767 117.950 118.700 0.029 0.000 2.104 103 N HA 0.341 5.081 4.740 0.000 0.000 0.227 103 N C 1.592 177.092 175.510 -0.017 0.000 1.321 103 N CA 1.712 54.761 53.050 -0.002 0.000 0.877 103 N CB 0.500 38.961 38.487 -0.044 0.000 1.117 103 N HN 1.461 nan 8.380 nan 0.000 0.486 104 G N 1.602 110.391 108.800 -0.019 0.000 2.539 104 G HA2 -0.325 3.635 3.960 0.000 0.000 0.256 104 G HA3 -0.325 3.635 3.960 0.000 0.000 0.256 104 G C 0.689 175.376 174.900 -0.354 0.000 1.233 104 G CA 0.271 45.335 45.100 -0.059 0.000 0.936 104 G HN 0.156 nan 8.290 nan 0.000 0.571 105 M N 1.194 120.330 119.600 -0.773 0.000 2.700 105 M HA 0.011 4.491 4.480 0.000 0.000 0.249 105 M C 2.097 177.996 176.300 -0.670 0.000 1.082 105 M CA 0.760 55.466 55.300 -0.990 0.000 1.077 105 M CB -0.582 30.691 32.600 -2.212 0.000 1.477 105 M HN 0.536 nan 8.290 nan 0.000 0.529 106 N N 0.767 119.262 118.700 -0.340 0.000 2.289 106 N HA -0.114 4.626 4.740 0.000 0.000 0.184 106 N C 1.769 177.247 175.510 -0.055 0.000 1.016 106 N CA 0.905 53.972 53.050 0.029 0.000 0.872 106 N CB 0.029 38.580 38.487 0.106 0.000 0.973 106 N HN 0.366 nan 8.380 nan 0.000 0.433 107 A N 0.887 123.541 122.820 -0.277 0.000 2.042 107 A HA -0.160 4.160 4.320 0.000 0.000 0.222 107 A C 0.720 177.986 177.584 -0.530 0.000 1.167 107 A CA 0.904 52.649 52.037 -0.487 0.000 0.649 107 A CB -0.441 18.038 19.000 -0.869 0.000 0.809 107 A HN 0.426 nan 8.150 nan 0.000 0.457 108 W N 1.271 122.484 121.300 -0.145 0.000 1.664 108 W HA 0.353 5.013 4.660 -0.000 0.000 0.428 108 W C 0.943 177.499 176.519 0.062 0.000 0.726 108 W CA -0.631 56.679 57.345 -0.059 0.000 1.774 108 W CB -0.513 28.875 29.460 -0.120 0.000 1.801 108 W HN 0.164 nan 8.180 nan 0.000 0.243 109 V N 2.410 122.399 119.914 0.126 0.000 2.258 109 V HA -0.431 3.689 4.120 0.000 0.000 0.259 109 V C 2.383 178.554 176.094 0.128 0.000 1.076 109 V CA 2.959 65.320 62.300 0.101 0.000 1.084 109 V CB -1.602 30.242 31.823 0.035 0.000 0.706 109 V HN 0.494 nan 8.190 nan 0.000 0.461 110 A N -1.529 121.379 122.820 0.147 0.000 2.125 110 A HA -0.218 4.102 4.320 0.000 0.000 0.219 110 A C 1.775 179.406 177.584 0.077 0.000 1.156 110 A CA 1.815 53.907 52.037 0.092 0.000 0.671 110 A CB -0.746 18.343 19.000 0.150 0.000 0.794 110 A HN 0.840 nan 8.150 nan 0.000 0.459 111 W N 0.365 121.671 121.300 0.010 0.000 2.474 111 W HA 0.012 4.672 4.660 0.000 0.000 0.319 111 W C 1.443 177.930 176.519 -0.053 0.000 1.165 111 W CA 1.125 58.446 57.345 -0.040 0.000 1.356 111 W CB -0.074 29.358 29.460 -0.047 0.000 1.172 111 W HN 0.078 nan 8.180 nan 0.000 0.478 112 R N 1.891 122.497 120.500 0.176 0.000 4.980 112 R HA -0.055 4.285 4.340 0.000 0.000 0.190 112 R C -0.337 175.921 176.300 -0.070 0.000 2.095 112 R CA 1.431 57.583 56.100 0.086 0.000 1.717 112 R CB -1.617 28.938 30.300 0.426 0.000 1.337 112 R HN 0.675 nan 8.270 nan 0.000 0.820 113 N N -1.001 117.564 118.700 -0.225 0.000 2.303 113 N HA -0.009 4.731 4.740 0.000 0.000 0.315 113 N C 0.232 175.579 175.510 -0.272 0.000 1.322 113 N CA -0.160 52.780 53.050 -0.183 0.000 1.935 113 N CB 0.163 38.589 38.487 -0.101 0.000 1.856 113 N HN 0.147 nan 8.380 nan 0.000 0.989 114 R N -0.397 119.879 120.500 -0.373 0.000 2.591 114 R HA 0.362 4.702 4.340 0.000 0.000 0.288 114 R C -0.304 175.743 176.300 -0.421 0.000 0.947 114 R CA 0.791 56.602 56.100 -0.482 0.000 1.085 114 R CB 0.818 30.616 30.300 -0.836 0.000 1.618 114 R HN 0.344 nan 8.270 nan 0.000 0.524 115 c N 0.810 119.087 118.600 -0.538 0.000 3.202 115 c HA 0.423 4.993 4.570 0.000 0.000 0.237 115 c C 0.164 173.760 174.090 -0.823 0.000 2.183 115 c CA -1.204 54.828 56.329 -0.495 0.000 1.352 115 c CB -0.025 42.304 42.510 -0.302 0.000 2.502 115 c HN -0.031 nan 8.230 nan 0.000 0.524 116 K N 1.730 121.678 120.400 -0.753 0.000 2.310 116 K HA 0.460 4.780 4.320 0.000 0.000 0.290 116 K C 1.392 177.828 176.600 -0.273 0.000 1.077 116 K CA 1.387 57.262 56.287 -0.687 0.000 0.922 116 K CB 0.584 32.756 32.500 -0.546 0.000 1.057 116 K HN 0.842 nan 8.250 nan 0.000 0.479 117 G N 3.123 111.845 108.800 -0.130 0.000 5.206 117 G HA2 -0.536 3.424 3.960 0.000 0.000 0.328 117 G HA3 -0.536 3.424 3.960 0.000 0.000 0.328 117 G C 0.751 175.645 174.900 -0.010 0.000 1.382 117 G CA 1.804 46.899 45.100 -0.008 0.000 0.994 117 G HN 0.999 nan 8.290 nan 0.000 0.800 118 T N -2.128 112.400 114.554 -0.042 0.000 12.544 118 T HA -0.419 3.931 4.350 0.000 0.000 0.384 118 T C 0.777 175.489 174.700 0.020 0.000 1.479 118 T CA 2.828 64.913 62.100 -0.025 0.000 2.168 118 T CB -1.221 67.614 68.868 -0.056 0.000 2.571 118 T HN 2.146 nan 8.240 nan 0.000 0.480 119 D N 0.434 120.869 120.400 0.059 0.000 3.484 119 D HA 0.256 4.896 4.640 0.000 0.000 0.315 119 D C 1.406 177.785 176.300 0.133 0.000 1.516 119 D CA 0.643 54.685 54.000 0.071 0.000 0.755 119 D CB 0.060 40.877 40.800 0.030 0.000 1.306 119 D HN 1.002 nan 8.370 nan 0.000 0.615 120 V N 0.769 120.805 119.914 0.203 0.000 2.495 120 V HA -0.392 3.728 4.120 0.000 0.000 0.260 120 V C 1.909 178.227 176.094 0.374 0.000 1.097 120 V CA 2.691 65.209 62.300 0.364 0.000 1.105 120 V CB -0.945 31.055 31.823 0.294 0.000 0.678 120 V HN 0.468 nan 8.190 nan 0.000 0.469 121 Q N 1.325 121.254 119.800 0.215 0.000 2.297 121 Q HA -0.086 4.254 4.340 0.000 0.000 0.208 121 Q C 2.270 178.336 176.000 0.109 0.000 0.981 121 Q CA 1.936 57.836 55.803 0.162 0.000 0.876 121 Q CB -0.968 27.836 28.738 0.109 0.000 0.921 121 Q HN 0.750 nan 8.270 nan 0.000 0.446 122 A N 1.410 124.255 122.820 0.041 0.000 1.915 122 A HA -0.219 4.101 4.320 0.000 0.000 0.220 122 A C 1.551 178.985 177.584 -0.249 0.000 1.198 122 A CA 1.703 53.625 52.037 -0.191 0.000 0.647 122 A CB -1.292 17.467 19.000 -0.403 0.000 0.825 122 A HN 0.700 nan 8.150 nan 0.000 0.456 123 W N -0.091 121.265 121.300 0.092 0.000 2.595 123 W HA 0.108 4.768 4.660 0.000 0.000 0.257 123 W C 1.732 178.300 176.519 0.083 0.000 1.267 123 W CA 0.807 58.215 57.345 0.105 0.000 1.300 123 W CB -0.208 29.335 29.460 0.139 0.000 1.120 123 W HN 0.456 nan 8.180 nan 0.000 0.618 124 I N -1.410 119.301 120.570 0.235 0.000 3.968 124 I HA 0.212 4.382 4.170 0.000 0.000 0.328 124 I C 0.916 177.081 176.117 0.079 0.000 1.290 124 I CA -0.421 60.971 61.300 0.153 0.000 1.163 124 I CB -0.530 37.565 38.000 0.158 0.000 1.024 124 I HN -0.361 nan 8.210 nan 0.000 0.413 125 R N 2.844 123.367 120.500 0.039 0.000 2.481 125 R HA -0.019 4.321 4.340 0.000 0.000 0.291 125 R C 1.387 177.693 176.300 0.011 0.000 0.934 125 R CA 1.020 57.121 56.100 0.001 0.000 1.116 125 R CB -0.624 29.647 30.300 -0.049 0.000 0.895 125 R HN 0.637 nan 8.270 nan 0.000 0.410 126 G N 1.999 110.806 108.800 0.011 0.000 2.205 126 G HA2 -0.359 3.601 3.960 0.000 0.000 0.269 126 G HA3 -0.359 3.601 3.960 0.000 0.000 0.269 126 G C 0.329 175.240 174.900 0.019 0.000 0.977 126 G CA 0.599 45.705 45.100 0.011 0.000 0.652 126 G HN 0.675 nan 8.290 nan 0.000 0.539 127 c N 2.174 120.794 118.600 0.033 0.000 2.428 127 c HA 0.363 4.933 4.570 0.000 0.000 0.362 127 c C 1.364 175.474 174.090 0.033 0.000 1.114 127 c CA -0.671 55.681 56.329 0.038 0.000 1.473 127 c CB -1.343 41.203 42.510 0.061 0.000 2.003 127 c HN 0.409 nan 8.230 nan 0.000 0.526 128 R N 3.504 124.017 120.500 0.023 0.000 2.605 128 R HA 0.352 4.692 4.340 0.000 0.000 0.271 128 R C -0.069 176.243 176.300 0.020 0.000 1.418 128 R CA 0.315 56.426 56.100 0.019 0.000 1.102 128 R CB -0.057 30.251 30.300 0.013 0.000 1.131 128 R HN 0.676 nan 8.270 nan 0.000 0.554 129 L N 0.000 121.238 121.223 0.025 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.855 54.840 0.026 0.000 0.813 129 L CB 0.000 42.081 42.059 0.036 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502