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 2zhm_1_D DATA FIRST_RESID 7 DATA SEQUENCE QAPYLSPAVP FSGTIQGGLQ DGLQITVNGT VLSSSGTRFA VNFQTGFSGN DATA SEQUENCE DIAFHFNPRF EDGGYVVCNT RQNGSWGPEE RKTHMPFQKG MPFDLCFLVQ DATA SEQUENCE SSDFKVMVNG ILFVQYFHRV PFHRVDTISV NGSVQLSYIS F 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.027 176.000 0.045 0.000 1.003 7 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 7 Q CB 0.000 28.609 28.738 -0.214 0.000 1.108 8 A N 4.336 127.144 122.820 -0.019 0.000 2.445 8 A HA 0.551 4.870 4.320 -0.002 0.000 0.242 8 A C -2.177 175.381 177.584 -0.043 0.000 1.075 8 A CA -0.637 51.385 52.037 -0.026 0.000 0.777 8 A CB -0.190 18.780 19.000 -0.049 0.000 1.013 8 A HN 0.523 nan 8.150 nan 0.000 0.493 9 P HA 0.180 nan 4.420 nan 0.000 0.274 9 P C -1.275 175.969 177.300 -0.092 0.000 1.237 9 P CA 0.097 63.176 63.100 -0.035 0.000 0.793 9 P CB 0.273 31.931 31.700 -0.070 0.000 0.977 10 Y N 0.696 121.096 120.300 0.166 0.000 2.383 10 Y HA 0.294 4.843 4.550 -0.002 0.000 0.344 10 Y C 0.725 176.614 175.900 -0.018 0.000 0.986 10 Y CA -0.232 57.906 58.100 0.063 0.000 1.175 10 Y CB 0.280 38.743 38.460 0.005 0.000 1.152 10 Y HN 0.063 nan 8.280 nan 0.000 0.511 11 L N 2.709 123.997 121.223 0.110 0.000 2.289 11 L HA 0.277 4.616 4.340 -0.002 0.000 0.285 11 L C 0.738 177.602 176.870 -0.011 0.000 1.049 11 L CA -0.697 54.175 54.840 0.054 0.000 0.804 11 L CB 1.147 43.224 42.059 0.030 0.000 1.195 11 L HN 0.735 nan 8.230 nan 0.000 0.428 12 S N 1.506 117.188 115.700 -0.030 0.000 3.491 12 S HA -0.105 4.364 4.470 -0.002 0.000 0.371 12 S C -1.999 172.516 174.600 -0.142 0.000 0.980 12 S CA -0.195 57.959 58.200 -0.076 0.000 1.204 12 S CB -1.615 61.558 63.200 -0.045 0.000 0.915 12 S HN 0.553 nan 8.310 nan 0.000 0.482 13 P HA 0.431 nan 4.420 nan 0.000 0.271 13 P C -0.017 177.139 177.300 -0.240 0.000 1.220 13 P CA -0.161 62.661 63.100 -0.463 0.000 0.768 13 P CB 0.675 31.610 31.700 -1.275 0.000 0.848 14 A N 3.759 126.521 122.820 -0.097 0.000 2.462 14 A HA 0.295 4.614 4.320 -0.002 0.000 0.243 14 A C 0.216 177.825 177.584 0.042 0.000 1.076 14 A CA -0.308 51.718 52.037 -0.018 0.000 0.773 14 A CB 0.001 19.010 19.000 0.014 0.000 1.010 14 A HN 0.416 nan 8.150 nan 0.000 0.493 15 V N 5.160 125.089 119.914 0.026 0.000 2.439 15 V HA 0.367 4.486 4.120 -0.002 0.000 0.282 15 V C -1.607 174.515 176.094 0.046 0.000 1.039 15 V CA -1.034 61.300 62.300 0.057 0.000 0.913 15 V CB 1.061 32.899 31.823 0.024 0.000 0.983 15 V HN 0.961 nan 8.190 nan 0.000 0.460 16 P HA 0.383 nan 4.420 nan 0.000 0.275 16 P C -1.242 176.135 177.300 0.128 0.000 1.227 16 P CA -0.200 62.946 63.100 0.076 0.000 0.781 16 P CB 0.811 32.535 31.700 0.040 0.000 0.906 17 F N 1.075 121.001 119.950 -0.040 0.000 2.556 17 F HA 0.483 5.009 4.527 -0.001 0.000 0.314 17 F C -0.888 174.878 175.800 -0.057 0.000 1.106 17 F CA -0.391 57.569 58.000 -0.067 0.000 0.911 17 F CB 2.154 41.105 39.000 -0.082 0.000 1.190 17 F HN 0.202 nan 8.300 nan 0.000 0.448 18 S N 3.048 118.209 115.700 -0.898 0.000 2.605 18 S HA 0.784 5.253 4.470 -0.002 0.000 0.308 18 S C -0.366 173.584 174.600 -1.084 0.000 1.113 18 S CA -0.642 57.167 58.200 -0.651 0.000 1.049 18 S CB 1.478 64.589 63.200 -0.148 0.000 1.001 18 S HN 1.027 nan 8.310 nan 0.000 0.480 19 G N 1.523 109.898 108.800 -0.709 0.000 2.542 19 G HA2 0.562 4.521 3.960 -0.002 0.000 0.311 19 G HA3 0.562 4.521 3.960 -0.002 0.000 0.311 19 G C -0.617 174.301 174.900 0.030 0.000 1.298 19 G CA -0.532 44.271 45.100 -0.495 0.000 0.973 19 G HN 0.520 nan 8.290 nan 0.000 0.487 20 T N 1.666 116.318 114.554 0.164 0.000 2.901 20 T HA 0.245 4.594 4.350 -0.002 0.000 0.301 20 T C 0.537 175.320 174.700 0.138 0.000 1.012 20 T CA 0.423 62.599 62.100 0.126 0.000 1.135 20 T CB 0.604 69.539 68.868 0.111 0.000 0.936 20 T HN 0.268 nan 8.240 nan 0.000 0.539 21 I N 3.528 124.119 120.570 0.035 0.000 2.306 21 I HA 0.174 4.344 4.170 -0.002 0.000 0.288 21 I C 0.630 176.682 176.117 -0.109 0.000 1.036 21 I CA -0.569 60.666 61.300 -0.109 0.000 1.221 21 I CB 0.724 38.775 38.000 0.086 0.000 1.385 21 I HN 0.511 nan 8.210 nan 0.000 0.472 22 Q N 4.594 124.275 119.800 -0.197 0.000 2.271 22 Q HA 0.237 4.576 4.340 -0.002 0.000 0.273 22 Q C 1.228 177.189 176.000 -0.065 0.000 1.051 22 Q CA 0.807 56.545 55.803 -0.107 0.000 0.901 22 Q CB 0.759 29.427 28.738 -0.116 0.000 1.174 22 Q HN 0.995 nan 8.270 nan 0.000 0.385 23 G N 2.136 110.926 108.800 -0.017 0.000 2.199 23 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.254 23 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.254 23 G C 0.518 175.448 174.900 0.050 0.000 0.982 23 G CA -0.097 45.012 45.100 0.015 0.000 0.632 23 G HN 1.350 nan 8.290 nan 0.000 0.529 24 G N -0.988 107.843 108.800 0.053 0.000 2.855 24 G HA2 0.005 3.965 3.960 -0.002 0.000 0.352 24 G HA3 0.005 3.965 3.960 -0.002 0.000 0.352 24 G C 0.044 175.041 174.900 0.161 0.000 1.415 24 G CA -0.248 44.916 45.100 0.108 0.000 0.871 24 G HN 1.276 nan 8.290 nan 0.000 0.543 25 L N 0.868 122.230 121.223 0.231 0.000 2.453 25 L HA 0.338 4.677 4.340 -0.002 0.000 0.272 25 L C 0.730 177.788 176.870 0.313 0.000 1.182 25 L CA 0.015 55.008 54.840 0.254 0.000 0.858 25 L CB 0.665 42.891 42.059 0.279 0.000 1.120 25 L HN 0.556 nan 8.230 nan 0.000 0.474 26 Q N 1.691 121.597 119.800 0.176 0.000 2.423 26 Q HA 0.220 4.559 4.340 -0.002 0.000 0.278 26 Q C -1.146 174.845 176.000 -0.015 0.000 1.097 26 Q CA -0.829 55.102 55.803 0.213 0.000 0.809 26 Q CB 2.508 31.331 28.738 0.141 0.000 1.391 26 Q HN 0.447 nan 8.270 nan 0.000 0.428 27 D N 0.234 120.675 120.400 0.069 0.000 2.368 27 D HA 0.207 4.846 4.640 -0.002 0.000 0.268 27 D C 0.788 177.065 176.300 -0.039 0.000 1.298 27 D CA 1.539 55.492 54.000 -0.078 0.000 0.938 27 D CB 0.181 41.058 40.800 0.129 0.000 1.101 27 D HN 0.816 nan 8.370 nan 0.000 0.509 28 G N 3.151 111.900 108.800 -0.084 0.000 2.211 28 G HA2 -0.238 3.722 3.960 -0.002 0.000 0.201 28 G HA3 -0.238 3.722 3.960 -0.002 0.000 0.201 28 G C 0.248 175.152 174.900 0.006 0.000 0.997 28 G CA 0.009 45.096 45.100 -0.023 0.000 0.652 28 G HN 0.548 nan 8.290 nan 0.000 0.500 29 L N 1.447 122.672 121.223 0.002 0.000 2.426 29 L HA 0.688 5.027 4.340 -0.002 0.000 0.271 29 L C 0.311 177.242 176.870 0.102 0.000 1.169 29 L CA 0.159 55.043 54.840 0.075 0.000 0.836 29 L CB 1.229 43.350 42.059 0.105 0.000 1.112 29 L HN 0.373 nan 8.230 nan 0.000 0.465 30 Q N 3.956 123.852 119.800 0.160 0.000 2.330 30 Q HA 0.614 4.953 4.340 -0.002 0.000 0.269 30 Q C -1.725 174.420 176.000 0.242 0.000 1.022 30 Q CA -0.654 55.256 55.803 0.179 0.000 0.796 30 Q CB 1.397 30.213 28.738 0.129 0.000 1.271 30 Q HN 0.674 nan 8.270 nan 0.000 0.450 31 I N 2.735 123.486 120.570 0.301 0.000 2.418 31 I HA 0.345 4.514 4.170 -0.002 0.000 0.287 31 I C -0.429 175.863 176.117 0.292 0.000 1.008 31 I CA -0.250 61.219 61.300 0.280 0.000 1.104 31 I CB 2.266 40.548 38.000 0.471 0.000 1.264 31 I HN 0.482 nan 8.210 nan 0.000 0.438 32 T N 5.352 119.990 114.554 0.140 0.000 2.829 32 T HA 0.621 4.970 4.350 -0.002 0.000 0.282 32 T C -0.341 174.416 174.700 0.095 0.000 0.990 32 T CA -0.533 61.659 62.100 0.153 0.000 1.028 32 T CB 1.514 70.491 68.868 0.182 0.000 0.951 32 T HN 0.224 nan 8.240 nan 0.000 0.460 33 V N 4.669 124.652 119.914 0.114 0.000 2.376 33 V HA 0.440 4.559 4.120 -0.002 0.000 0.287 33 V C -0.117 175.909 176.094 -0.113 0.000 1.015 33 V CA -0.990 61.346 62.300 0.060 0.000 0.834 33 V CB 1.318 33.321 31.823 0.300 0.000 1.001 33 V HN 0.807 nan 8.190 nan 0.000 0.428 34 N N 3.574 121.947 118.700 -0.546 0.000 2.392 34 N HA 0.771 5.511 4.740 -0.002 0.000 0.283 34 N C -0.150 174.874 175.510 -0.811 0.000 1.003 34 N CA 0.326 52.902 53.050 -0.790 0.000 0.892 34 N CB 2.492 40.212 38.487 -1.278 0.000 1.193 34 N HN 0.826 nan 8.380 nan 0.000 0.487 35 G N 0.927 109.001 108.800 -1.209 0.000 2.578 35 G HA2 0.430 4.389 3.960 -0.002 0.000 0.302 35 G HA3 0.430 4.389 3.960 -0.002 0.000 0.302 35 G C -1.760 172.496 174.900 -1.073 0.000 1.243 35 G CA -0.305 44.184 45.100 -1.018 0.000 0.843 35 G HN 0.394 nan 8.290 nan 0.000 0.486 36 T N 0.056 114.290 114.554 -0.533 0.000 2.971 36 T HA 0.520 4.869 4.350 -0.002 0.000 0.304 36 T C -0.556 174.122 174.700 -0.038 0.000 1.038 36 T CA -0.335 61.647 62.100 -0.197 0.000 1.007 36 T CB 1.888 70.659 68.868 -0.162 0.000 1.055 36 T HN 0.558 nan 8.240 nan 0.000 0.451 37 V N 4.350 124.295 119.914 0.052 0.000 2.555 37 V HA 0.273 4.392 4.120 -0.002 0.000 0.286 37 V C 0.550 176.579 176.094 -0.109 0.000 1.044 37 V CA -0.620 61.625 62.300 -0.092 0.000 1.026 37 V CB 0.440 32.238 31.823 -0.042 0.000 0.981 37 V HN 0.697 nan 8.190 nan 0.000 0.480 38 L N 4.186 125.332 121.223 -0.129 0.000 2.439 38 L HA 0.159 4.498 4.340 -0.002 0.000 0.269 38 L C 1.645 178.433 176.870 -0.137 0.000 1.179 38 L CA 0.146 54.920 54.840 -0.110 0.000 0.828 38 L CB 1.053 43.059 42.059 -0.088 0.000 1.106 38 L HN 0.902 nan 8.230 nan 0.000 0.467 39 S N -0.632 115.001 115.700 -0.112 0.000 2.406 39 S HA -0.042 4.427 4.470 -0.002 0.000 0.224 39 S C 0.863 175.392 174.600 -0.117 0.000 1.030 39 S CA 0.485 58.611 58.200 -0.122 0.000 0.958 39 S CB 0.062 63.209 63.200 -0.087 0.000 0.811 39 S HN 0.684 nan 8.310 nan 0.000 0.489 40 S N 0.623 116.271 115.700 -0.086 0.000 2.617 40 S HA 0.592 5.061 4.470 -0.002 0.000 0.237 40 S C -0.084 174.483 174.600 -0.055 0.000 1.142 40 S CA -0.720 57.439 58.200 -0.068 0.000 1.167 40 S CB 0.721 63.890 63.200 -0.051 0.000 1.068 40 S HN 0.254 nan 8.310 nan 0.000 0.470 41 S N 1.000 116.663 115.700 -0.061 0.000 3.884 41 S HA 0.816 5.286 4.470 -0.002 0.000 0.212 41 S C 1.110 175.689 174.600 -0.034 0.000 1.037 41 S CA -0.223 57.953 58.200 -0.041 0.000 1.611 41 S CB -0.305 62.873 63.200 -0.037 0.000 0.898 41 S HN 0.672 nan 8.310 nan 0.000 0.672 42 G N 0.585 109.375 108.800 -0.016 0.000 2.510 42 G HA2 0.396 4.355 3.960 -0.002 0.000 0.280 42 G HA3 0.396 4.355 3.960 -0.002 0.000 0.280 42 G C 0.450 175.360 174.900 0.017 0.000 1.386 42 G CA 0.357 45.460 45.100 0.003 0.000 1.047 42 G HN 0.650 nan 8.290 nan 0.000 0.527 43 T N -2.817 111.774 114.554 0.060 0.000 3.085 43 T HA 0.400 4.749 4.350 -0.002 0.000 0.264 43 T C 0.662 175.493 174.700 0.217 0.000 1.019 43 T CA -0.238 61.952 62.100 0.151 0.000 0.910 43 T CB 0.063 69.001 68.868 0.116 0.000 1.059 43 T HN 0.394 nan 8.240 nan 0.000 0.542 44 R N 0.686 121.262 120.500 0.127 0.000 2.725 44 R HA 0.700 5.039 4.340 -0.002 0.000 0.277 44 R C -1.569 174.803 176.300 0.120 0.000 0.987 44 R CA -0.964 55.155 56.100 0.032 0.000 0.901 44 R CB 2.022 32.279 30.300 -0.073 0.000 1.207 44 R HN 0.382 nan 8.270 nan 0.000 0.463 45 F N -0.627 119.236 119.950 -0.146 0.000 2.643 45 F HA 0.935 5.461 4.527 -0.001 0.000 0.314 45 F C -1.596 174.067 175.800 -0.228 0.000 1.096 45 F CA -1.149 56.758 58.000 -0.155 0.000 0.953 45 F CB 1.885 40.796 39.000 -0.148 0.000 1.345 45 F HN 0.600 nan 8.300 nan 0.000 0.468 46 A N 1.433 124.213 122.820 -0.067 0.000 2.486 46 A HA 0.758 5.077 4.320 -0.002 0.000 0.300 46 A C -2.017 175.549 177.584 -0.029 0.000 1.048 46 A CA -0.843 51.056 52.037 -0.230 0.000 0.696 46 A CB 1.707 20.610 19.000 -0.163 0.000 1.278 46 A HN 0.886 nan 8.150 nan 0.000 0.405 47 V N 2.189 122.050 119.914 -0.088 0.000 2.417 47 V HA 0.379 4.498 4.120 -0.002 0.000 0.291 47 V C -0.297 175.600 176.094 -0.328 0.000 1.024 47 V CA -0.561 61.648 62.300 -0.153 0.000 0.861 47 V CB 1.329 33.098 31.823 -0.090 0.000 0.985 47 V HN 0.916 nan 8.190 nan 0.000 0.436 48 N N 3.842 122.341 118.700 -0.336 0.000 2.342 48 N HA 0.625 5.364 4.740 -0.002 0.000 0.293 48 N C -1.454 173.792 175.510 -0.439 0.000 1.026 48 N CA -0.499 52.412 53.050 -0.231 0.000 0.857 48 N CB 1.828 40.308 38.487 -0.011 0.000 1.256 48 N HN 0.515 nan 8.380 nan 0.000 0.484 49 F N 2.276 122.155 119.950 -0.118 0.000 2.332 49 F HA 0.301 4.827 4.527 -0.002 0.000 0.368 49 F C 0.535 176.375 175.800 0.068 0.000 1.110 49 F CA -0.556 57.437 58.000 -0.011 0.000 1.087 49 F CB 0.904 39.920 39.000 0.026 0.000 1.235 49 F HN 0.379 nan 8.300 nan 0.000 0.470 50 Q N 0.577 120.469 119.800 0.153 0.000 2.587 50 Q HA 0.655 4.994 4.340 -0.002 0.000 0.293 50 Q C -1.357 174.665 176.000 0.036 0.000 1.083 50 Q CA -1.183 54.670 55.803 0.083 0.000 0.792 50 Q CB 2.068 30.816 28.738 0.017 0.000 1.484 50 Q HN 0.309 nan 8.270 nan 0.000 0.446 51 T N 1.227 115.776 114.554 -0.008 0.000 2.770 51 T HA 0.591 4.940 4.350 -0.002 0.000 0.297 51 T C 0.220 174.851 174.700 -0.115 0.000 0.997 51 T CA 0.505 62.573 62.100 -0.053 0.000 0.949 51 T CB 0.489 69.332 68.868 -0.041 0.000 0.941 51 T HN 0.994 nan 8.240 nan 0.000 0.457 52 G N 2.532 111.200 108.800 -0.220 0.000 2.645 52 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.246 52 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.246 52 G C -0.025 174.656 174.900 -0.365 0.000 1.322 52 G CA -0.283 44.600 45.100 -0.362 0.000 0.898 52 G HN 0.567 nan 8.290 nan 0.000 0.573 53 F N 1.360 121.283 119.950 -0.043 0.000 2.695 53 F HA 0.240 4.766 4.527 -0.002 0.000 0.303 53 F C 2.702 178.471 175.800 -0.052 0.000 1.091 53 F CA 1.007 58.972 58.000 -0.059 0.000 1.300 53 F CB 0.294 39.255 39.000 -0.065 0.000 1.071 53 F HN 0.601 nan 8.300 nan 0.000 0.578 54 S N -0.016 115.737 115.700 0.089 0.000 2.382 54 S HA 0.041 4.510 4.470 -0.002 0.000 0.228 54 S C 2.162 176.769 174.600 0.011 0.000 1.027 54 S CA 1.226 59.449 58.200 0.039 0.000 0.991 54 S CB -0.714 62.487 63.200 0.002 0.000 0.823 54 S HN 0.571 nan 8.310 nan 0.000 0.469 55 G N 1.334 110.130 108.800 -0.006 0.000 2.179 55 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.260 55 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.260 55 G C 0.704 175.538 174.900 -0.109 0.000 0.977 55 G CA 0.422 45.502 45.100 -0.034 0.000 0.641 55 G HN 0.531 nan 8.290 nan 0.000 0.533 56 N N 0.791 119.426 118.700 -0.108 0.000 2.424 56 N HA 0.094 4.833 4.740 -0.002 0.000 0.178 56 N C -0.151 175.248 175.510 -0.185 0.000 1.060 56 N CA 0.731 53.683 53.050 -0.165 0.000 0.901 56 N CB 0.266 38.686 38.487 -0.112 0.000 0.979 56 N HN 0.475 nan 8.380 nan 0.000 0.451 57 D N 0.928 121.253 120.400 -0.126 0.000 2.438 57 D HA 0.297 4.936 4.640 -0.002 0.000 0.257 57 D C -0.315 175.953 176.300 -0.053 0.000 1.148 57 D CA -0.122 53.822 54.000 -0.093 0.000 0.902 57 D CB 1.255 42.021 40.800 -0.057 0.000 1.062 57 D HN 0.037 nan 8.370 nan 0.000 0.518 58 I N 1.734 122.263 120.570 -0.070 0.000 2.359 58 I HA 0.224 4.393 4.170 -0.002 0.000 0.284 58 I C 1.449 177.661 176.117 0.158 0.000 1.018 58 I CA -0.523 60.799 61.300 0.037 0.000 1.173 58 I CB 1.889 39.893 38.000 0.006 0.000 1.326 58 I HN 0.228 nan 8.210 nan 0.000 0.462 59 A N 6.709 129.678 122.820 0.249 0.000 1.933 59 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 59 A C 0.597 178.487 177.584 0.511 0.000 1.175 59 A CA 1.609 53.870 52.037 0.373 0.000 0.628 59 A CB 0.106 19.369 19.000 0.439 0.000 0.814 59 A HN 0.559 nan 8.150 nan 0.000 0.444 60 F N -0.367 119.699 119.950 0.193 0.000 2.730 60 F HA 0.479 5.005 4.527 -0.002 0.000 0.335 60 F C -1.150 174.683 175.800 0.055 0.000 1.212 60 F CA -1.974 55.996 58.000 -0.050 0.000 1.016 60 F CB 0.740 39.419 39.000 -0.535 0.000 1.290 60 F HN 0.228 nan 8.300 nan 0.000 0.495 61 H N 6.449 125.563 119.070 0.073 0.000 2.556 61 H HA 0.456 5.012 4.556 -0.001 0.000 0.310 61 H C -1.839 173.339 175.328 -0.249 0.000 1.057 61 H CA -0.546 55.474 56.048 -0.047 0.000 1.264 61 H CB 0.834 30.754 29.762 0.264 0.000 1.404 61 H HN 0.463 nan 8.280 nan 0.000 0.462 62 F N 5.756 125.206 119.950 -0.833 0.000 2.375 62 F HA 0.332 4.858 4.527 -0.002 0.000 0.361 62 F C -0.985 174.371 175.800 -0.741 0.000 1.117 62 F CA -0.778 56.803 58.000 -0.699 0.000 1.037 62 F CB 0.689 39.334 39.000 -0.592 0.000 1.192 62 F HN 0.635 nan 8.300 nan 0.000 0.452 63 N N 7.715 125.733 118.700 -1.136 0.000 2.716 63 N HA 0.438 5.177 4.740 -0.002 0.000 0.253 63 N C -3.172 171.744 175.510 -0.991 0.000 1.170 63 N CA -2.290 50.139 53.050 -1.036 0.000 0.807 63 N CB 1.324 39.248 38.487 -0.939 0.000 1.183 63 N HN 0.117 nan 8.380 nan 0.000 0.524 64 P HA 0.168 nan 4.420 nan 0.000 0.267 64 P C -0.898 175.879 177.300 -0.871 0.000 1.205 64 P CA 0.238 62.709 63.100 -1.047 0.000 0.765 64 P CB 0.509 31.464 31.700 -1.242 0.000 0.828 65 R N 2.907 122.880 120.500 -0.879 0.000 2.483 65 R HA 0.358 4.697 4.340 -0.002 0.000 0.303 65 R C -0.691 175.225 176.300 -0.639 0.000 0.987 65 R CA -0.533 55.139 56.100 -0.713 0.000 0.881 65 R CB 0.925 30.680 30.300 -0.909 0.000 1.177 65 R HN 0.375 nan 8.270 nan 0.000 0.451 66 F N 2.798 122.628 119.950 -0.200 0.000 2.659 66 F HA 0.209 4.735 4.527 -0.002 0.000 0.360 66 F C 0.232 176.006 175.800 -0.044 0.000 1.218 66 F CA 0.146 58.095 58.000 -0.085 0.000 1.317 66 F CB 0.047 39.024 39.000 -0.038 0.000 1.697 66 F HN 0.372 nan 8.300 nan 0.000 0.637 67 E N -1.029 119.206 120.200 0.058 0.000 2.437 67 E HA 0.225 4.574 4.350 -0.002 0.000 0.280 67 E C -1.643 175.113 176.600 0.260 0.000 1.044 67 E CA -1.280 55.198 56.400 0.130 0.000 0.826 67 E CB 1.117 30.884 29.700 0.111 0.000 1.358 67 E HN -0.000 nan 8.360 nan 0.000 0.459 68 D N 0.727 121.274 120.400 0.245 0.000 2.374 68 D HA 0.391 5.030 4.640 -0.002 0.000 0.240 68 D C 0.956 177.330 176.300 0.123 0.000 1.229 68 D CA 0.549 54.627 54.000 0.129 0.000 0.895 68 D CB 0.648 41.493 40.800 0.075 0.000 1.046 68 D HN 0.792 nan 8.370 nan 0.000 0.498 69 G N 1.570 110.441 108.800 0.118 0.000 2.254 69 G HA2 0.086 4.045 3.960 -0.002 0.000 0.225 69 G HA3 0.086 4.045 3.960 -0.002 0.000 0.225 69 G C 0.624 175.598 174.900 0.124 0.000 1.003 69 G CA 0.081 45.246 45.100 0.107 0.000 0.622 69 G HN 1.507 nan 8.290 nan 0.000 0.507 70 G N -0.896 107.991 108.800 0.146 0.000 3.338 70 G HA2 0.525 4.484 3.960 -0.002 0.000 0.686 70 G HA3 0.525 4.484 3.960 -0.002 0.000 0.686 70 G C -0.475 174.495 174.900 0.117 0.000 1.053 70 G CA 0.204 45.323 45.100 0.031 0.000 0.852 70 G HN 2.240 nan 8.290 nan 0.000 0.545 71 Y N -1.331 118.867 120.300 -0.171 0.000 2.638 71 Y HA 0.779 5.329 4.550 -0.001 0.000 0.335 71 Y C -0.657 175.111 175.900 -0.220 0.000 1.155 71 Y CA -1.711 56.308 58.100 -0.135 0.000 1.046 71 Y CB 1.198 39.605 38.460 -0.088 0.000 1.303 71 Y HN 0.744 nan 8.280 nan 0.000 0.460 72 V N 2.672 122.539 119.914 -0.078 0.000 2.495 72 V HA 0.557 4.676 4.120 -0.002 0.000 0.298 72 V C -0.579 175.415 176.094 -0.167 0.000 1.031 72 V CA -0.915 61.213 62.300 -0.287 0.000 0.871 72 V CB 1.520 33.230 31.823 -0.189 0.000 0.988 72 V HN 0.717 nan 8.190 nan 0.000 0.432 73 V N 3.439 123.168 119.914 -0.309 0.000 2.427 73 V HA 0.400 4.519 4.120 -0.002 0.000 0.286 73 V C -0.108 175.872 176.094 -0.190 0.000 1.034 73 V CA -0.309 61.901 62.300 -0.150 0.000 0.893 73 V CB 1.507 33.246 31.823 -0.139 0.000 0.982 73 V HN 1.010 nan 8.190 nan 0.000 0.452 74 C N 5.051 124.354 119.300 0.006 0.000 2.417 74 C HA 0.767 5.226 4.460 -0.002 0.000 0.324 74 C C 0.202 175.309 174.990 0.196 0.000 1.240 74 C CA -0.582 58.486 59.018 0.083 0.000 1.632 74 C CB 0.975 28.848 27.740 0.222 0.000 2.241 74 C HN 0.953 nan 8.230 nan 0.000 0.499 75 N N 0.011 118.842 118.700 0.219 0.000 3.106 75 N HA 0.582 5.321 4.740 -0.002 0.000 0.253 75 N C -1.561 174.289 175.510 0.567 0.000 1.506 75 N CA -0.203 53.115 53.050 0.446 0.000 0.876 75 N CB 2.322 41.036 38.487 0.379 0.000 1.452 75 N HN 0.613 nan 8.380 nan 0.000 0.542 76 T N 0.751 115.678 114.554 0.621 0.000 2.886 76 T HA 0.477 4.826 4.350 -0.002 0.000 0.292 76 T C -0.670 174.180 174.700 0.248 0.000 1.012 76 T CA -0.520 61.856 62.100 0.460 0.000 0.982 76 T CB 1.622 70.751 68.868 0.435 0.000 1.018 76 T HN 0.358 nan 8.240 nan 0.000 0.451 77 R N 2.048 122.476 120.500 -0.120 0.000 2.445 77 R HA 0.508 4.847 4.340 -0.002 0.000 0.308 77 R C -1.011 175.141 176.300 -0.247 0.000 0.961 77 R CA -0.552 55.229 56.100 -0.532 0.000 0.862 77 R CB 0.924 30.482 30.300 -1.237 0.000 1.144 77 R HN 0.608 nan 8.270 nan 0.000 0.447 78 Q N 2.830 122.511 119.800 -0.198 0.000 2.274 78 Q HA 0.235 4.574 4.340 -0.002 0.000 0.268 78 Q C -0.801 175.135 176.000 -0.108 0.000 1.015 78 Q CA -0.827 54.916 55.803 -0.100 0.000 0.775 78 Q CB 2.029 30.750 28.738 -0.029 0.000 1.256 78 Q HN 0.737 nan 8.270 nan 0.000 0.442 79 N N 1.321 119.965 118.700 -0.094 0.000 2.721 79 N HA -0.257 4.482 4.740 -0.002 0.000 0.249 79 N C 0.526 175.973 175.510 -0.104 0.000 1.072 79 N CA 1.358 54.361 53.050 -0.079 0.000 0.710 79 N CB -1.050 37.407 38.487 -0.050 0.000 0.993 79 N HN 1.162 nan 8.380 nan 0.000 0.547 80 G N -2.031 106.670 108.800 -0.166 0.000 2.159 80 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.256 80 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.256 80 G C -0.123 174.632 174.900 -0.241 0.000 0.977 80 G CA 0.469 45.449 45.100 -0.201 0.000 0.652 80 G HN 0.537 nan 8.290 nan 0.000 0.531 81 S N -0.487 115.067 115.700 -0.243 0.000 2.502 81 S HA 0.597 5.066 4.470 -0.002 0.000 0.304 81 S C -0.334 174.143 174.600 -0.204 0.000 1.097 81 S CA -0.663 57.437 58.200 -0.167 0.000 1.045 81 S CB 0.978 64.150 63.200 -0.047 0.000 1.019 81 S HN 0.361 nan 8.310 nan 0.000 0.481 82 W N 2.076 123.383 121.300 0.011 0.000 2.238 82 W HA 0.495 5.154 4.660 -0.002 0.000 0.321 82 W C 1.115 177.663 176.519 0.049 0.000 1.293 82 W CA -0.276 57.083 57.345 0.023 0.000 1.204 82 W CB 0.435 29.897 29.460 0.003 0.000 1.167 82 W HN 0.844 nan 8.180 nan 0.000 0.553 83 G N 3.082 112.096 108.800 0.355 0.000 2.494 83 G HA2 0.430 4.390 3.960 -0.002 0.000 0.270 83 G HA3 0.430 4.390 3.960 -0.002 0.000 0.270 83 G C -2.406 172.634 174.900 0.233 0.000 1.423 83 G CA -1.141 44.108 45.100 0.248 0.000 1.055 83 G HN 0.259 nan 8.290 nan 0.000 0.536 84 P HA 0.196 nan 4.420 nan 0.000 0.276 84 P C -0.523 176.882 177.300 0.174 0.000 1.235 84 P CA 0.017 63.204 63.100 0.145 0.000 0.772 84 P CB 1.140 32.906 31.700 0.110 0.000 0.871 85 E N 2.111 122.391 120.200 0.134 0.000 2.354 85 E HA 0.104 4.453 4.350 -0.002 0.000 0.269 85 E C -0.171 176.511 176.600 0.136 0.000 1.036 85 E CA -0.109 56.371 56.400 0.134 0.000 0.876 85 E CB 0.633 30.372 29.700 0.064 0.000 1.009 85 E HN 0.424 nan 8.360 nan 0.000 0.416 86 E N 2.935 123.245 120.200 0.183 0.000 2.109 86 E HA 0.249 4.598 4.350 -0.002 0.000 0.278 86 E C -0.619 176.046 176.600 0.108 0.000 0.954 86 E CA -0.354 56.138 56.400 0.154 0.000 0.779 86 E CB 1.235 31.073 29.700 0.230 0.000 1.093 86 E HN 0.163 nan 8.360 nan 0.000 0.401 87 R N 2.553 123.094 120.500 0.067 0.000 2.514 87 R HA 0.389 4.729 4.340 -0.002 0.000 0.301 87 R C -0.520 175.806 176.300 0.043 0.000 0.962 87 R CA -0.905 55.236 56.100 0.068 0.000 0.882 87 R CB 1.566 31.889 30.300 0.039 0.000 1.143 87 R HN 0.166 nan 8.270 nan 0.000 0.452 88 K N 0.743 121.180 120.400 0.060 0.000 2.358 88 K HA 0.139 4.458 4.320 -0.002 0.000 0.260 88 K C 0.352 177.035 176.600 0.139 0.000 0.956 88 K CA -0.406 55.910 56.287 0.048 0.000 0.834 88 K CB 1.374 33.835 32.500 -0.065 0.000 1.102 88 K HN 0.628 nan 8.250 nan 0.000 0.431 89 T N 0.474 115.104 114.554 0.125 0.000 3.235 89 T HA 0.043 4.392 4.350 -0.002 0.000 0.251 89 T C 0.152 174.973 174.700 0.201 0.000 1.060 89 T CA -0.147 62.040 62.100 0.145 0.000 0.949 89 T CB -0.555 68.349 68.868 0.061 0.000 1.020 89 T HN 0.617 nan 8.240 nan 0.000 0.564 90 H N 0.779 119.930 119.070 0.135 0.000 2.476 90 H HA 0.558 5.113 4.556 -0.002 0.000 0.328 90 H C -0.933 174.477 175.328 0.137 0.000 1.073 90 H CA -1.258 54.875 56.048 0.140 0.000 1.229 90 H CB 1.219 31.093 29.762 0.186 0.000 1.432 90 H HN 0.176 nan 8.280 nan 0.000 0.477 91 M N 8.881 128.438 119.600 -0.072 0.000 2.080 91 M HA 0.266 4.746 4.480 -0.002 0.000 0.350 91 M C -2.255 173.763 176.300 -0.470 0.000 1.143 91 M CA -2.591 52.530 55.300 -0.298 0.000 1.064 91 M CB 1.147 33.645 32.600 -0.170 0.000 1.429 91 M HN 0.445 nan 8.290 nan 0.000 0.418 92 P HA 0.111 nan 4.420 nan 0.000 0.249 92 P C -0.783 176.078 177.300 -0.732 0.000 1.229 92 P CA 0.510 63.058 63.100 -0.921 0.000 0.788 92 P CB -0.103 30.703 31.700 -1.491 0.000 1.072 93 F N -0.051 119.787 119.950 -0.186 0.000 2.541 93 F HA 0.547 5.073 4.527 -0.002 0.000 0.331 93 F C 0.769 176.709 175.800 0.232 0.000 1.057 93 F CA -0.717 57.307 58.000 0.040 0.000 0.975 93 F CB 1.314 40.383 39.000 0.114 0.000 1.246 93 F HN -0.326 nan 8.300 nan 0.000 0.484 94 Q N 0.435 120.508 119.800 0.456 0.000 2.359 94 Q HA 0.334 4.673 4.340 -0.002 0.000 0.274 94 Q C -1.323 174.723 176.000 0.076 0.000 1.074 94 Q CA -1.262 54.720 55.803 0.298 0.000 0.810 94 Q CB 2.985 31.816 28.738 0.154 0.000 1.342 94 Q HN 0.458 nan 8.270 nan 0.000 0.427 95 K N 0.360 120.617 120.400 -0.237 0.000 2.484 95 K HA 0.158 4.477 4.320 -0.002 0.000 0.280 95 K C 0.860 177.378 176.600 -0.138 0.000 1.013 95 K CA 1.216 57.293 56.287 -0.351 0.000 1.029 95 K CB 0.144 32.373 32.500 -0.450 0.000 0.902 95 K HN 0.932 nan 8.250 nan 0.000 0.481 96 G N 2.216 110.949 108.800 -0.111 0.000 2.179 96 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.260 96 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.260 96 G C -0.052 174.833 174.900 -0.024 0.000 0.977 96 G CA -0.133 44.928 45.100 -0.065 0.000 0.641 96 G HN 0.397 nan 8.290 nan 0.000 0.533 97 M N 1.054 120.665 119.600 0.019 0.000 2.456 97 M HA 0.439 4.918 4.480 -0.002 0.000 0.324 97 M C -2.335 174.022 176.300 0.096 0.000 1.124 97 M CA -2.618 52.716 55.300 0.057 0.000 0.959 97 M CB 1.475 34.130 32.600 0.091 0.000 1.692 97 M HN -0.038 nan 8.290 nan 0.000 0.444 98 P HA 0.403 nan 4.420 nan 0.000 0.274 98 P C -1.307 176.054 177.300 0.101 0.000 1.237 98 P CA -0.027 63.050 63.100 -0.039 0.000 0.793 98 P CB 0.378 32.024 31.700 -0.090 0.000 0.977 99 F N -1.598 118.357 119.950 0.009 0.000 2.626 99 F HA 0.671 5.197 4.527 -0.001 0.000 0.311 99 F C -1.422 174.379 175.800 0.002 0.000 1.088 99 F CA -1.387 56.652 58.000 0.066 0.000 0.949 99 F CB 1.372 40.543 39.000 0.284 0.000 1.322 99 F HN 0.116 nan 8.300 nan 0.000 0.461 100 D N 1.926 122.463 120.400 0.228 0.000 2.481 100 D HA 0.517 5.156 4.640 -0.002 0.000 0.246 100 D C -1.925 174.511 176.300 0.227 0.000 1.109 100 D CA -0.267 53.807 54.000 0.123 0.000 0.845 100 D CB 1.706 42.523 40.800 0.028 0.000 1.160 100 D HN 0.684 nan 8.370 nan 0.000 0.534 101 L N 5.064 126.446 121.223 0.266 0.000 2.305 101 L HA 0.552 4.891 4.340 -0.002 0.000 0.284 101 L C -1.586 175.247 176.870 -0.063 0.000 1.013 101 L CA -0.867 54.029 54.840 0.094 0.000 0.819 101 L CB 1.197 43.404 42.059 0.246 0.000 1.227 101 L HN 0.619 nan 8.230 nan 0.000 0.417 102 C N 5.715 124.880 119.300 -0.225 0.000 2.340 102 C HA 0.642 5.101 4.460 -0.002 0.000 0.323 102 C C -0.803 174.033 174.990 -0.256 0.000 1.260 102 C CA -0.732 58.220 59.018 -0.109 0.000 1.464 102 C CB -0.181 27.554 27.740 -0.008 0.000 2.156 102 C HN 0.662 nan 8.230 nan 0.000 0.476 103 F N 6.143 126.168 119.950 0.125 0.000 2.388 103 F HA 0.564 5.090 4.527 -0.002 0.000 0.358 103 F C -0.003 175.873 175.800 0.128 0.000 1.122 103 F CA -0.673 57.416 58.000 0.149 0.000 1.056 103 F CB 1.286 40.403 39.000 0.195 0.000 1.155 103 F HN 0.351 nan 8.300 nan 0.000 0.461 104 L N 5.305 126.669 121.223 0.234 0.000 2.287 104 L HA 0.573 4.912 4.340 -0.002 0.000 0.287 104 L C -0.779 176.103 176.870 0.021 0.000 1.022 104 L CA -0.669 54.237 54.840 0.110 0.000 0.814 104 L CB 1.233 43.322 42.059 0.051 0.000 1.217 104 L HN 0.332 nan 8.230 nan 0.000 0.420 105 V N 6.340 126.189 119.914 -0.109 0.000 2.427 105 V HA 0.310 4.429 4.120 -0.002 0.000 0.268 105 V C 0.371 176.253 176.094 -0.353 0.000 1.046 105 V CA -0.267 61.777 62.300 -0.426 0.000 0.970 105 V CB 0.382 31.849 31.823 -0.593 0.000 1.001 105 V HN 0.826 nan 8.190 nan 0.000 0.476 106 Q N 2.572 122.183 119.800 -0.315 0.000 2.486 106 Q HA 0.385 4.724 4.340 -0.002 0.000 0.274 106 Q C 1.248 177.214 176.000 -0.057 0.000 1.076 106 Q CA -0.207 55.500 55.803 -0.160 0.000 0.872 106 Q CB 1.571 30.255 28.738 -0.090 0.000 1.383 106 Q HN 0.737 nan 8.270 nan 0.000 0.478 107 S N -0.692 115.046 115.700 0.063 0.000 2.383 107 S HA -0.095 4.374 4.470 -0.002 0.000 0.227 107 S C 1.572 176.374 174.600 0.337 0.000 1.026 107 S CA 1.533 59.864 58.200 0.219 0.000 0.981 107 S CB -0.116 63.180 63.200 0.159 0.000 0.818 107 S HN 0.431 nan 8.310 nan 0.000 0.472 108 S N 1.690 117.525 115.700 0.226 0.000 2.492 108 S HA 0.206 4.675 4.470 -0.002 0.000 0.218 108 S C -0.088 174.586 174.600 0.123 0.000 1.016 108 S CA 0.309 58.668 58.200 0.265 0.000 0.916 108 S CB -0.051 63.301 63.200 0.254 0.000 0.791 108 S HN 0.910 nan 8.310 nan 0.000 0.513 109 D N -0.901 119.355 120.400 -0.240 0.000 2.671 109 D HA 0.308 4.947 4.640 -0.002 0.000 0.273 109 D C -1.181 174.730 176.300 -0.648 0.000 1.264 109 D CA -0.785 52.832 54.000 -0.638 0.000 0.788 109 D CB -0.103 40.412 40.800 -0.475 0.000 1.324 109 D HN -0.023 nan 8.370 nan 0.000 0.424 110 F N 0.066 119.706 119.950 -0.516 0.000 2.384 110 F HA 0.423 4.949 4.527 -0.002 0.000 0.338 110 F C 1.050 176.754 175.800 -0.160 0.000 1.103 110 F CA -0.327 57.538 58.000 -0.225 0.000 1.157 110 F CB 1.065 39.978 39.000 -0.145 0.000 1.167 110 F HN -0.206 nan 8.300 nan 0.000 0.529 111 K N 2.317 122.783 120.400 0.109 0.000 2.182 111 K HA 0.577 4.896 4.320 -0.002 0.000 0.262 111 K C -1.066 175.591 176.600 0.095 0.000 0.957 111 K CA -0.647 55.674 56.287 0.057 0.000 0.842 111 K CB 2.073 34.577 32.500 0.006 0.000 1.099 111 K HN 0.319 nan 8.250 nan 0.000 0.438 112 V N 4.504 124.442 119.914 0.040 0.000 2.407 112 V HA 0.417 4.536 4.120 -0.002 0.000 0.291 112 V C -0.084 175.972 176.094 -0.064 0.000 1.018 112 V CA -0.660 61.574 62.300 -0.111 0.000 0.842 112 V CB 1.353 33.117 31.823 -0.099 0.000 0.996 112 V HN 0.631 nan 8.190 nan 0.000 0.426 113 M N 4.820 124.338 119.600 -0.137 0.000 2.336 113 M HA 0.597 5.076 4.480 -0.002 0.000 0.342 113 M C -1.057 175.177 176.300 -0.110 0.000 1.128 113 M CA -0.712 54.551 55.300 -0.062 0.000 1.016 113 M CB 2.140 34.718 32.600 -0.036 0.000 1.665 113 M HN 0.343 nan 8.290 nan 0.000 0.445 114 V N 4.195 124.056 119.914 -0.088 0.000 2.378 114 V HA 0.287 4.406 4.120 -0.002 0.000 0.288 114 V C 0.075 176.101 176.094 -0.113 0.000 1.016 114 V CA -0.773 61.422 62.300 -0.175 0.000 0.840 114 V CB 1.356 32.883 31.823 -0.493 0.000 0.994 114 V HN 0.995 nan 8.190 nan 0.000 0.431 115 N N 4.059 122.734 118.700 -0.041 0.000 2.740 115 N HA -0.210 4.530 4.740 -0.002 0.000 0.248 115 N C 1.171 176.676 175.510 -0.008 0.000 1.062 115 N CA 1.398 54.442 53.050 -0.011 0.000 0.704 115 N CB -1.087 37.387 38.487 -0.023 0.000 0.968 115 N HN 1.559 nan 8.380 nan 0.000 0.547 116 G N -1.652 107.146 108.800 -0.004 0.000 2.184 116 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.264 116 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.264 116 G C -0.054 174.849 174.900 0.005 0.000 0.975 116 G CA 0.548 45.650 45.100 0.004 0.000 0.642 116 G HN 0.444 nan 8.290 nan 0.000 0.536 117 I N 0.665 121.237 120.570 0.002 0.000 2.433 117 I HA 0.471 4.640 4.170 -0.002 0.000 0.292 117 I C 0.548 176.692 176.117 0.044 0.000 1.001 117 I CA -1.845 59.468 61.300 0.022 0.000 1.119 117 I CB 1.308 39.326 38.000 0.029 0.000 1.289 117 I HN 0.104 nan 8.210 nan 0.000 0.438 118 L N 5.858 127.111 121.223 0.050 0.000 2.559 118 L HA -0.044 4.295 4.340 -0.002 0.000 0.274 118 L C 0.142 177.100 176.870 0.147 0.000 1.205 118 L CA 1.004 55.883 54.840 0.066 0.000 0.907 118 L CB -0.030 42.049 42.059 0.032 0.000 1.153 118 L HN 0.573 nan 8.230 nan 0.000 0.490 119 F N 6.135 126.073 119.950 -0.020 0.000 2.536 119 F HA 0.397 4.923 4.527 -0.001 0.000 0.278 119 F C 0.221 176.049 175.800 0.048 0.000 0.945 119 F CA 0.865 58.870 58.000 0.008 0.000 1.244 119 F CB 0.263 39.242 39.000 -0.035 0.000 1.118 119 F HN 0.318 nan 8.300 nan 0.000 0.725 120 V N 0.254 120.060 119.914 -0.180 0.000 3.181 120 V HA 0.672 4.791 4.120 -0.002 0.000 0.308 120 V C -1.411 174.643 176.094 -0.067 0.000 1.214 120 V CA -0.779 61.380 62.300 -0.234 0.000 1.053 120 V CB 1.343 32.997 31.823 -0.281 0.000 1.069 120 V HN 0.489 nan 8.190 nan 0.000 0.441 121 Q N 1.045 120.776 119.800 -0.115 0.000 2.378 121 Q HA 0.762 5.101 4.340 -0.002 0.000 0.276 121 Q C -1.500 174.416 176.000 -0.140 0.000 1.083 121 Q CA -0.723 54.987 55.803 -0.156 0.000 0.856 121 Q CB 2.026 30.575 28.738 -0.314 0.000 1.383 121 Q HN 1.059 nan 8.270 nan 0.000 0.458 122 Y N 0.894 120.951 120.300 -0.406 0.000 2.307 122 Y HA 0.481 5.030 4.550 -0.001 0.000 0.323 122 Y C -1.791 173.866 175.900 -0.406 0.000 1.100 122 Y CA -1.517 56.321 58.100 -0.436 0.000 1.140 122 Y CB 1.059 39.047 38.460 -0.788 0.000 1.159 122 Y HN 0.691 nan 8.280 nan 0.000 0.436 123 F N 5.116 124.739 119.950 -0.545 0.000 2.529 123 F HA 0.154 4.680 4.527 -0.001 0.000 0.365 123 F C 0.965 176.512 175.800 -0.422 0.000 1.102 123 F CA 0.089 57.834 58.000 -0.425 0.000 1.271 123 F CB 0.298 39.130 39.000 -0.281 0.000 1.120 123 F HN 0.422 nan 8.300 nan 0.000 0.579 124 H N 4.503 123.665 119.070 0.153 0.000 3.034 124 H HA 0.081 4.636 4.556 -0.002 0.000 0.324 124 H C 0.946 176.347 175.328 0.121 0.000 1.015 124 H CA 0.571 56.735 56.048 0.194 0.000 1.429 124 H CB 0.662 30.557 29.762 0.222 0.000 1.429 124 H HN 0.643 nan 8.280 nan 0.000 0.585 125 R N 1.937 122.604 120.500 0.278 0.000 2.195 125 R HA 0.116 4.455 4.340 -0.002 0.000 0.197 125 R C 0.578 176.978 176.300 0.166 0.000 0.990 125 R CA 0.370 56.578 56.100 0.180 0.000 1.048 125 R CB 0.704 31.116 30.300 0.188 0.000 0.997 125 R HN 0.407 nan 8.270 nan 0.000 0.502 126 V N -0.962 119.076 119.914 0.205 0.000 3.046 126 V HA 0.568 4.687 4.120 -0.002 0.000 0.316 126 V C -2.751 173.383 176.094 0.066 0.000 1.104 126 V CA -3.093 59.275 62.300 0.113 0.000 1.006 126 V CB 1.768 33.651 31.823 0.099 0.000 1.058 126 V HN -0.137 nan 8.190 nan 0.000 0.440 127 P HA 0.200 nan 4.420 nan 0.000 0.267 127 P C 0.248 177.364 177.300 -0.307 0.000 1.209 127 P CA -0.020 62.932 63.100 -0.247 0.000 0.763 127 P CB 0.037 31.546 31.700 -0.317 0.000 0.816 128 F N 2.390 122.183 119.950 -0.262 0.000 2.407 128 F HA -0.086 4.440 4.527 -0.001 0.000 0.299 128 F C 1.981 177.712 175.800 -0.116 0.000 1.097 128 F CA 0.885 58.762 58.000 -0.205 0.000 1.422 128 F CB -1.767 36.964 39.000 -0.447 0.000 1.067 128 F HN 0.423 nan 8.300 nan 0.000 0.539 129 H N -0.264 118.612 119.070 -0.323 0.000 2.518 129 H HA 0.087 4.642 4.556 -0.002 0.000 0.289 129 H C 1.714 177.034 175.328 -0.014 0.000 1.051 129 H CA 1.351 57.328 56.048 -0.118 0.000 1.280 129 H CB -0.682 28.923 29.762 -0.262 0.000 1.380 129 H HN 0.304 nan 8.280 nan 0.000 0.566 130 R N 0.708 120.946 120.500 -0.436 0.000 2.299 130 R HA 0.155 4.494 4.340 -0.002 0.000 0.197 130 R C -0.274 176.001 176.300 -0.041 0.000 0.971 130 R CA 0.162 56.128 56.100 -0.223 0.000 1.030 130 R CB 0.583 30.703 30.300 -0.300 0.000 0.932 130 R HN 0.158 nan 8.270 nan 0.000 0.477 131 V N 3.108 123.055 119.914 0.055 0.000 2.455 131 V HA 0.001 4.120 4.120 -0.002 0.000 0.273 131 V C 0.347 176.521 176.094 0.134 0.000 1.045 131 V CA 0.207 62.594 62.300 0.145 0.000 0.976 131 V CB 1.201 33.204 31.823 0.300 0.000 0.993 131 V HN 0.314 nan 8.190 nan 0.000 0.475 132 D N 1.544 121.985 120.400 0.068 0.000 2.539 132 D HA 0.109 4.748 4.640 -0.002 0.000 0.232 132 D C 0.204 176.503 176.300 -0.001 0.000 1.256 132 D CA -0.098 53.921 54.000 0.032 0.000 0.810 132 D CB 0.735 41.516 40.800 -0.032 0.000 1.090 132 D HN 0.451 nan 8.370 nan 0.000 0.519 133 T N 1.029 115.594 114.554 0.019 0.000 2.921 133 T HA 0.459 4.808 4.350 -0.002 0.000 0.297 133 T C -0.790 173.921 174.700 0.017 0.000 1.013 133 T CA -0.630 61.450 62.100 -0.033 0.000 0.990 133 T CB 2.175 70.928 68.868 -0.192 0.000 1.023 133 T HN 0.154 nan 8.240 nan 0.000 0.447 134 I N 2.361 122.942 120.570 0.017 0.000 2.354 134 I HA 0.611 4.780 4.170 -0.002 0.000 0.292 134 I C -0.621 175.416 176.117 -0.133 0.000 0.989 134 I CA -0.142 61.066 61.300 -0.153 0.000 1.188 134 I CB 0.885 38.831 38.000 -0.089 0.000 1.342 134 I HN 0.520 nan 8.210 nan 0.000 0.457 135 S N 5.913 121.500 115.700 -0.188 0.000 2.500 135 S HA 0.659 5.128 4.470 -0.002 0.000 0.301 135 S C -0.889 173.678 174.600 -0.054 0.000 1.092 135 S CA -0.582 57.566 58.200 -0.088 0.000 1.030 135 S CB 2.062 65.234 63.200 -0.047 0.000 1.031 135 S HN 0.418 nan 8.310 nan 0.000 0.483 136 V N 3.759 123.701 119.914 0.048 0.000 2.588 136 V HA 0.639 4.758 4.120 -0.002 0.000 0.304 136 V C -0.638 175.515 176.094 0.099 0.000 1.042 136 V CA -0.911 61.440 62.300 0.085 0.000 0.877 136 V CB 1.583 33.481 31.823 0.126 0.000 0.996 136 V HN 1.026 nan 8.190 nan 0.000 0.425 137 N N 2.568 121.330 118.700 0.104 0.000 2.647 137 N HA 0.919 5.658 4.740 -0.002 0.000 0.266 137 N C -0.097 175.483 175.510 0.116 0.000 1.373 137 N CA 0.101 53.207 53.050 0.093 0.000 0.807 137 N CB 2.130 40.661 38.487 0.075 0.000 1.513 137 N HN 1.178 nan 8.380 nan 0.000 0.505 138 G N -0.582 108.270 108.800 0.087 0.000 2.482 138 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.214 138 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.214 138 G C -0.815 174.130 174.900 0.074 0.000 1.271 138 G CA -0.190 44.967 45.100 0.094 0.000 0.944 138 G HN 0.887 nan 8.290 nan 0.000 0.568 139 S N 0.257 116.014 115.700 0.096 0.000 3.513 139 S HA 0.530 4.999 4.470 -0.002 0.000 0.209 139 S C -0.009 174.556 174.600 -0.059 0.000 1.446 139 S CA 0.507 58.722 58.200 0.025 0.000 1.150 139 S CB 0.188 63.411 63.200 0.038 0.000 1.266 139 S HN 1.464 nan 8.310 nan 0.000 0.502 140 V N 2.163 122.018 119.914 -0.098 0.000 3.049 140 V HA 0.604 4.723 4.120 -0.002 0.000 0.309 140 V C -1.508 174.517 176.094 -0.115 0.000 1.148 140 V CA -0.941 61.241 62.300 -0.197 0.000 0.990 140 V CB 2.377 33.947 31.823 -0.420 0.000 1.039 140 V HN 0.614 nan 8.190 nan 0.000 0.430 141 Q N 4.518 124.241 119.800 -0.128 0.000 2.348 141 Q HA 0.774 5.113 4.340 -0.002 0.000 0.271 141 Q C -1.816 174.085 176.000 -0.165 0.000 1.067 141 Q CA -0.934 54.799 55.803 -0.118 0.000 0.839 141 Q CB 2.730 31.405 28.738 -0.104 0.000 1.354 141 Q HN 0.678 nan 8.270 nan 0.000 0.447 142 L N 1.451 122.581 121.223 -0.156 0.000 2.329 142 L HA 0.372 4.711 4.340 -0.002 0.000 0.279 142 L C 0.355 177.111 176.870 -0.190 0.000 1.014 142 L CA -0.523 54.197 54.840 -0.199 0.000 0.814 142 L CB 2.129 44.088 42.059 -0.166 0.000 1.257 142 L HN 0.861 nan 8.230 nan 0.000 0.424 143 S N 1.053 116.611 115.700 -0.236 0.000 2.412 143 S HA 0.132 4.601 4.470 -0.002 0.000 0.223 143 S C -0.584 174.017 174.600 0.001 0.000 1.048 143 S CA 0.534 58.656 58.200 -0.131 0.000 0.954 143 S CB 0.313 63.420 63.200 -0.154 0.000 0.840 143 S HN 0.615 nan 8.310 nan 0.000 0.503 144 Y N -1.126 119.100 120.300 -0.123 0.000 2.641 144 Y HA 0.689 5.238 4.550 -0.001 0.000 0.333 144 Y C -1.879 173.980 175.900 -0.067 0.000 1.174 144 Y CA -1.671 56.377 58.100 -0.087 0.000 1.057 144 Y CB 0.502 38.922 38.460 -0.067 0.000 1.322 144 Y HN -0.096 nan 8.280 nan 0.000 0.457 145 I N 3.333 124.032 120.570 0.216 0.000 2.436 145 I HA 0.643 4.812 4.170 -0.002 0.000 0.289 145 I C -0.559 175.572 176.117 0.023 0.000 1.010 145 I CA -0.682 60.686 61.300 0.113 0.000 1.098 145 I CB 2.112 40.209 38.000 0.163 0.000 1.266 145 I HN 0.823 nan 8.210 nan 0.000 0.434 146 S N 5.131 120.755 115.700 -0.126 0.000 2.634 146 S HA 0.817 5.286 4.470 -0.002 0.000 0.296 146 S C -0.930 173.345 174.600 -0.541 0.000 1.104 146 S CA -0.605 57.449 58.200 -0.243 0.000 0.920 146 S CB 1.999 65.199 63.200 -0.001 0.000 1.111 146 S HN 0.342 nan 8.310 nan 0.000 0.493 147 F N 0.000 120.030 119.950 0.133 0.000 2.286 147 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 147 F CA 0.000 58.082 58.000 0.136 0.000 1.383 147 F CB 0.000 39.072 39.000 0.120 0.000 1.145 147 F HN 0.000 nan 8.300 nan 0.000 0.574