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 2fak_1_E DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.394 175.510 -0.193 0.000 1.280 2 N CA 0.000 52.711 53.050 -0.566 0.000 0.885 2 N CB 0.000 38.204 38.487 -0.472 0.000 1.341 5 R N 1.187 121.432 120.500 -0.424 0.000 2.311 5 R HA -0.379 3.961 4.340 0.000 0.000 0.255 5 R C 1.633 177.702 176.300 -0.386 0.000 1.101 5 R CA 2.919 58.596 56.100 -0.705 0.000 0.948 5 R CB -1.141 28.731 30.300 -0.713 0.000 0.943 5 R HN 0.637 nan 8.270 nan 0.000 0.448 6 N N 0.100 118.682 118.700 -0.197 0.000 2.133 6 N HA -0.202 4.538 4.740 0.000 0.000 0.193 6 N C 0.963 176.360 175.510 -0.187 0.000 1.012 6 N CA 2.376 55.342 53.050 -0.140 0.000 0.871 6 N CB -0.306 38.136 38.487 -0.075 0.000 1.011 6 N HN 0.459 nan 8.380 nan 0.000 0.435 7 N N -1.969 116.547 118.700 -0.308 0.000 2.467 7 N HA -0.015 4.725 4.740 0.000 0.000 0.184 7 N C -0.100 174.983 175.510 -0.712 0.000 1.106 7 N CA 0.200 52.936 53.050 -0.523 0.000 0.892 7 N CB 0.208 38.276 38.487 -0.699 0.000 0.969 7 N HN 0.392 nan 8.380 nan 0.000 0.454 8 Y N -0.689 119.542 120.300 -0.116 0.000 2.588 8 Y HA 0.152 4.702 4.550 0.000 0.000 0.247 8 Y C 0.345 176.263 175.900 0.030 0.000 1.157 8 Y CA -0.497 57.582 58.100 -0.036 0.000 1.215 8 Y CB 0.360 38.807 38.460 -0.021 0.000 1.245 8 Y HN 0.048 nan 8.280 nan 0.000 0.534 9 D N -1.746 118.671 120.400 0.028 0.000 2.479 9 D HA 0.142 4.782 4.640 0.000 0.000 0.218 9 D C 1.749 178.051 176.300 0.003 0.000 1.177 9 D CA 0.208 54.207 54.000 -0.002 0.000 0.830 9 D CB -0.224 40.499 40.800 -0.128 0.000 1.014 9 D HN 0.224 nan 8.370 nan 0.000 0.503 10 G N 0.515 109.315 108.800 0.001 0.000 2.509 10 G HA2 0.090 4.050 3.960 0.000 0.000 0.218 10 G HA3 0.090 4.050 3.960 0.000 0.000 0.218 10 G C -0.112 174.798 174.900 0.018 0.000 1.124 10 G CA 0.861 45.967 45.100 0.010 0.000 0.776 10 G HN 0.549 nan 8.290 nan 0.000 0.547 11 D N -4.258 116.148 120.400 0.009 0.000 2.808 11 D HA 0.159 4.799 4.640 0.000 0.000 0.294 11 D C 0.428 176.708 176.300 -0.033 0.000 1.278 11 D CA -0.165 53.834 54.000 -0.001 0.000 0.756 11 D CB -0.099 40.730 40.800 0.049 0.000 1.271 11 D HN -0.136 nan 8.370 nan 0.000 0.425 12 T N -1.221 113.301 114.554 -0.054 0.000 3.118 12 T HA 0.021 4.371 4.350 0.000 0.000 0.260 12 T C 1.404 176.027 174.700 -0.128 0.000 1.139 12 T CA 0.336 62.374 62.100 -0.103 0.000 1.085 12 T CB -0.003 68.805 68.868 -0.102 0.000 0.934 12 T HN 0.266 nan 8.240 nan 0.000 0.518 13 V N 1.976 121.858 119.914 -0.055 0.000 3.646 13 V HA 0.166 4.286 4.120 0.000 0.000 0.277 13 V C 0.165 176.204 176.094 -0.091 0.000 1.274 13 V CA 0.642 62.905 62.300 -0.061 0.000 1.164 13 V CB -0.667 31.184 31.823 0.047 0.000 0.926 13 V HN 0.423 nan 8.190 nan 0.000 0.442 14 T N 0.745 115.238 114.554 -0.101 0.000 2.792 14 T HA 0.475 4.825 4.350 0.000 0.000 0.280 14 T C -0.805 173.848 174.700 -0.079 0.000 0.990 14 T CA -0.170 61.914 62.100 -0.026 0.000 0.960 14 T CB 1.210 70.124 68.868 0.076 0.000 0.939 14 T HN 0.044 nan 8.240 nan 0.000 0.439 15 F N 2.597 122.557 119.950 0.017 0.000 2.379 15 F HA 0.488 5.015 4.527 0.000 0.000 0.332 15 F C 1.282 177.028 175.800 -0.090 0.000 1.096 15 F CA -0.622 57.345 58.000 -0.055 0.000 1.105 15 F CB 1.214 40.177 39.000 -0.062 0.000 1.189 15 F HN 0.557 nan 8.300 nan 0.000 0.515 16 S N 2.693 118.415 115.700 0.037 0.000 2.652 16 S HA 0.396 4.866 4.470 0.000 0.000 0.270 16 S C -2.127 172.292 174.600 -0.301 0.000 1.243 16 S CA -1.274 56.734 58.200 -0.321 0.000 0.999 16 S CB 1.358 64.429 63.200 -0.216 0.000 0.973 16 S HN 0.379 nan 8.310 nan 0.000 0.544 17 P HA -0.008 nan 4.420 nan 0.000 0.238 17 P C 0.576 177.861 177.300 -0.026 0.000 1.175 17 P CA 0.717 63.721 63.100 -0.159 0.000 0.757 17 P CB -0.419 31.255 31.700 -0.043 0.000 0.839 18 I N -5.195 115.380 120.570 0.009 0.000 4.488 18 I HA -0.260 3.910 4.170 0.000 0.000 0.054 18 I C 1.587 177.711 176.117 0.012 0.000 0.609 18 I CA 1.324 62.626 61.300 0.003 0.000 1.027 18 I CB -2.664 35.335 38.000 -0.001 0.000 0.922 18 I HN 0.263 nan 8.210 nan 0.000 0.162 19 G N 3.442 112.198 108.800 -0.074 0.000 2.352 19 G HA2 -0.360 3.600 3.960 0.000 0.000 0.295 19 G HA3 -0.360 3.600 3.960 0.000 0.000 0.295 19 G C 0.501 175.431 174.900 0.050 0.000 0.991 19 G CA 1.472 46.509 45.100 -0.106 0.000 0.796 19 G HN 0.702 nan 8.290 nan 0.000 0.511 20 R N -1.261 119.216 120.500 -0.039 0.000 2.643 20 R HA 0.722 5.062 4.340 0.000 0.000 0.272 20 R C 0.039 176.152 176.300 -0.311 0.000 0.995 20 R CA -0.902 55.057 56.100 -0.235 0.000 1.032 20 R CB 1.162 31.128 30.300 -0.557 0.000 1.126 20 R HN 0.135 nan 8.270 nan 0.000 0.505 21 L N 3.060 124.055 121.223 -0.381 0.000 2.408 21 L HA 0.267 4.607 4.340 0.000 0.000 0.257 21 L C 0.212 176.844 176.870 -0.397 0.000 1.053 21 L CA -0.355 54.266 54.840 -0.365 0.000 0.922 21 L CB 0.527 42.410 42.059 -0.294 0.000 1.261 21 L HN 0.650 nan 8.230 nan 0.000 0.458 22 F N 0.160 119.950 119.950 -0.267 0.000 2.091 22 F HA -0.259 4.268 4.527 0.000 0.000 0.299 22 F C 2.527 177.887 175.800 -0.734 0.000 1.103 22 F CA 1.378 59.063 58.000 -0.524 0.000 1.228 22 F CB -0.224 38.403 39.000 -0.622 0.000 0.984 22 F HN 0.513 nan 8.300 nan 0.000 0.477 23 Q N 0.276 119.873 119.800 -0.339 0.000 2.152 23 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 23 Q C 2.560 178.492 176.000 -0.113 0.000 0.985 23 Q CA 1.534 57.201 55.803 -0.227 0.000 0.863 23 Q CB -0.918 27.751 28.738 -0.114 0.000 0.904 23 Q HN 0.336 nan 8.270 nan 0.000 0.422 24 V N 0.770 120.608 119.914 -0.127 0.000 2.358 24 V HA -0.213 3.907 4.120 0.000 0.000 0.246 24 V C 2.086 178.168 176.094 -0.021 0.000 1.047 24 V CA 1.740 63.998 62.300 -0.070 0.000 1.035 24 V CB -0.447 31.317 31.823 -0.098 0.000 0.658 24 V HN 0.371 nan 8.190 nan 0.000 0.452 25 E N -0.781 119.395 120.200 -0.039 0.000 2.150 25 E HA -0.195 4.155 4.350 0.000 0.000 0.193 25 E C 2.210 178.957 176.600 0.244 0.000 0.985 25 E CA 1.274 57.718 56.400 0.073 0.000 0.814 25 E CB -0.136 29.611 29.700 0.078 0.000 0.752 25 E HN 0.618 nan 8.360 nan 0.000 0.466 26 Y N 0.280 120.631 120.300 0.084 0.000 2.293 26 Y HA -0.046 4.504 4.550 0.000 0.000 0.291 26 Y C 2.325 178.249 175.900 0.040 0.000 1.137 26 Y CA 0.550 58.690 58.100 0.067 0.000 1.202 26 Y CB -1.001 37.496 38.460 0.063 0.000 0.990 26 Y HN 0.030 nan 8.280 nan 0.000 0.537 27 A N -0.174 122.759 122.820 0.188 0.000 1.898 27 A HA -0.131 4.189 4.320 0.000 0.000 0.216 27 A C 2.158 179.795 177.584 0.089 0.000 1.181 27 A CA 1.235 53.339 52.037 0.111 0.000 0.620 27 A CB -0.969 18.073 19.000 0.071 0.000 0.819 27 A HN 0.300 nan 8.150 nan 0.000 0.442 28 L N -0.220 121.049 121.223 0.077 0.000 2.265 28 L HA -0.121 4.219 4.340 0.000 0.000 0.215 28 L C 2.236 179.145 176.870 0.065 0.000 1.117 28 L CA 2.002 56.873 54.840 0.051 0.000 0.782 28 L CB -0.721 41.359 42.059 0.035 0.000 0.914 28 L HN 0.495 nan 8.230 nan 0.000 0.441 29 E N -0.512 119.743 120.200 0.092 0.000 2.152 29 E HA -0.075 4.275 4.350 0.000 0.000 0.192 29 E C 2.228 178.859 176.600 0.053 0.000 0.983 29 E CA 1.012 57.456 56.400 0.074 0.000 0.818 29 E CB -0.070 29.676 29.700 0.078 0.000 0.758 29 E HN 0.373 nan 8.360 nan 0.000 0.467 30 A N 0.282 123.137 122.820 0.059 0.000 2.015 30 A HA -0.090 4.230 4.320 0.000 0.000 0.219 30 A C 2.165 179.778 177.584 0.049 0.000 1.163 30 A CA 1.028 53.094 52.037 0.049 0.000 0.646 30 A CB -0.540 18.494 19.000 0.056 0.000 0.806 30 A HN 0.328 nan 8.150 nan 0.000 0.448 31 I N -1.001 119.601 120.570 0.052 0.000 2.202 31 I HA -0.214 3.956 4.170 0.000 0.000 0.242 31 I C 2.382 178.525 176.117 0.043 0.000 1.091 31 I CA 1.427 62.758 61.300 0.050 0.000 1.368 31 I CB -0.234 37.792 38.000 0.045 0.000 1.058 31 I HN 0.120 nan 8.210 nan 0.000 0.410 32 K N 0.702 121.125 120.400 0.039 0.000 2.103 32 K HA -0.244 4.076 4.320 0.000 0.000 0.207 32 K C 2.038 178.656 176.600 0.031 0.000 1.048 32 K CA 1.216 57.524 56.287 0.035 0.000 0.930 32 K CB -0.312 32.209 32.500 0.035 0.000 0.716 32 K HN 0.306 nan 8.250 nan 0.000 0.444 33 Q N -0.075 119.743 119.800 0.030 0.000 2.436 33 Q HA -0.002 4.338 4.340 0.000 0.000 0.209 33 Q C 0.333 176.349 176.000 0.027 0.000 0.965 33 Q CA 0.380 56.198 55.803 0.024 0.000 0.910 33 Q CB 0.079 28.828 28.738 0.019 0.000 0.980 33 Q HN 0.264 nan 8.270 nan 0.000 0.491 34 G N 0.270 109.090 108.800 0.034 0.000 2.448 34 G HA2 0.228 4.188 3.960 0.000 0.000 0.285 34 G HA3 0.228 4.188 3.960 0.000 0.000 0.285 34 G C -0.881 174.042 174.900 0.039 0.000 1.176 34 G CA -0.435 44.688 45.100 0.038 0.000 0.852 34 G HN 0.180 nan 8.290 nan 0.000 0.530 35 S N -0.581 115.144 115.700 0.041 0.000 2.568 35 S HA 0.078 4.548 4.470 0.000 0.000 0.282 35 S C 0.689 175.315 174.600 0.045 0.000 1.338 35 S CA -0.514 57.712 58.200 0.044 0.000 1.045 35 S CB 0.827 64.059 63.200 0.053 0.000 0.873 35 S HN 0.784 nan 8.310 nan 0.000 0.516 36 V N 4.205 124.144 119.914 0.041 0.000 2.843 36 V HA 0.519 4.639 4.120 0.000 0.000 0.305 36 V C 0.407 176.524 176.094 0.039 0.000 1.065 36 V CA 0.765 63.088 62.300 0.038 0.000 1.116 36 V CB 1.356 33.197 31.823 0.031 0.000 0.968 36 V HN 1.034 nan 8.190 nan 0.000 0.487 37 T N 4.541 119.120 114.554 0.041 0.000 2.956 37 T HA 0.635 4.985 4.350 0.000 0.000 0.312 37 T C -1.387 173.340 174.700 0.044 0.000 1.151 37 T CA -0.376 61.749 62.100 0.042 0.000 1.024 37 T CB 1.425 70.323 68.868 0.050 0.000 1.140 37 T HN 0.645 nan 8.240 nan 0.000 0.473 38 V N 2.266 122.204 119.914 0.040 0.000 3.001 38 V HA 0.985 5.105 4.120 0.000 0.000 0.314 38 V C 0.531 176.657 176.094 0.053 0.000 1.099 38 V CA -0.589 61.740 62.300 0.049 0.000 0.989 38 V CB 2.184 34.033 31.823 0.044 0.000 1.040 38 V HN 1.175 nan 8.190 nan 0.000 0.434 39 G N 2.366 111.207 108.800 0.068 0.000 2.719 39 G HA2 0.795 4.755 3.960 0.000 0.000 0.298 39 G HA3 0.795 4.755 3.960 0.000 0.000 0.298 39 G C -1.534 173.418 174.900 0.088 0.000 1.411 39 G CA -0.538 44.606 45.100 0.073 0.000 0.991 39 G HN 1.078 nan 8.290 nan 0.000 0.509 40 L N -0.409 120.868 121.223 0.090 0.000 2.622 40 L HA 0.988 5.328 4.340 0.000 0.000 0.258 40 L C -1.057 175.880 176.870 0.110 0.000 0.996 40 L CA -1.511 53.394 54.840 0.108 0.000 0.858 40 L CB 2.568 44.691 42.059 0.106 0.000 1.449 40 L HN 0.836 nan 8.230 nan 0.000 0.411 41 R N 0.279 120.858 120.500 0.132 0.000 2.626 41 R HA 0.715 5.055 4.340 0.000 0.000 0.274 41 R C -0.704 175.679 176.300 0.139 0.000 1.031 41 R CA -0.088 56.093 56.100 0.135 0.000 0.898 41 R CB 1.917 32.296 30.300 0.132 0.000 1.222 41 R HN 0.932 nan 8.270 nan 0.000 0.455 42 S N 1.362 117.139 115.700 0.127 0.000 2.389 42 S HA 0.237 4.707 4.470 0.000 0.000 0.230 42 S C 0.366 175.039 174.600 0.122 0.000 1.197 42 S CA -0.504 57.760 58.200 0.107 0.000 1.092 42 S CB 0.108 63.366 63.200 0.096 0.000 1.050 42 S HN 0.751 nan 8.310 nan 0.000 0.466 43 N N 0.591 119.361 118.700 0.118 0.000 2.171 43 N HA 0.168 4.908 4.740 0.000 0.000 0.212 43 N C 0.786 176.390 175.510 0.156 0.000 1.184 43 N CA 0.951 54.070 53.050 0.116 0.000 0.888 43 N CB 0.848 39.389 38.487 0.089 0.000 1.038 43 N HN 0.837 nan 8.380 nan 0.000 0.517 44 T N -3.328 111.324 114.554 0.164 0.000 2.964 44 T HA 0.219 4.569 4.350 0.000 0.000 0.250 44 T C 0.249 174.852 174.700 -0.161 0.000 0.982 44 T CA 0.321 62.467 62.100 0.077 0.000 0.959 44 T CB 0.493 69.466 68.868 0.175 0.000 1.141 44 T HN -0.025 nan 8.240 nan 0.000 0.494 45 H N 0.566 119.638 119.070 0.002 0.000 2.946 45 H HA 0.849 5.405 4.556 0.000 0.000 0.365 45 H C -0.938 174.422 175.328 0.053 0.000 1.197 45 H CA -0.548 55.498 56.048 -0.003 0.000 1.131 45 H CB 1.942 31.690 29.762 -0.024 0.000 1.849 45 H HN 0.447 nan 8.280 nan 0.000 0.555 46 A N 1.332 124.258 122.820 0.176 0.000 2.374 46 A HA 0.676 4.996 4.320 0.000 0.000 0.305 46 A C -1.299 176.343 177.584 0.097 0.000 1.053 46 A CA -0.603 51.517 52.037 0.138 0.000 0.726 46 A CB 0.989 20.080 19.000 0.151 0.000 1.229 46 A HN 0.391 nan 8.150 nan 0.000 0.431 47 V N 2.967 122.923 119.914 0.071 0.000 2.604 47 V HA 0.498 4.618 4.120 0.000 0.000 0.305 47 V C -0.489 175.616 176.094 0.018 0.000 1.043 47 V CA -0.428 61.882 62.300 0.018 0.000 0.888 47 V CB 1.750 33.573 31.823 -0.001 0.000 0.995 47 V HN 0.788 nan 8.190 nan 0.000 0.429 48 L N 4.697 125.909 121.223 -0.017 0.000 2.319 48 L HA 0.626 4.966 4.340 0.000 0.000 0.281 48 L C -1.000 175.856 176.870 -0.025 0.000 1.005 48 L CA -0.636 54.209 54.840 0.007 0.000 0.828 48 L CB 1.954 44.038 42.059 0.042 0.000 1.227 48 L HN 0.397 nan 8.230 nan 0.000 0.415 49 V N 3.035 122.943 119.914 -0.011 0.000 2.378 49 V HA 0.723 4.843 4.120 0.000 0.000 0.288 49 V C 0.030 176.123 176.094 -0.002 0.000 1.016 49 V CA -0.472 61.812 62.300 -0.027 0.000 0.840 49 V CB 1.450 33.251 31.823 -0.038 0.000 0.994 49 V HN 0.801 nan 8.190 nan 0.000 0.431 50 A N 4.742 127.563 122.820 0.002 0.000 2.371 50 A HA 0.843 5.163 4.320 0.000 0.000 0.311 50 A C -1.073 176.524 177.584 0.021 0.000 1.068 50 A CA -0.671 51.378 52.037 0.021 0.000 0.744 50 A CB 1.562 20.584 19.000 0.036 0.000 1.239 50 A HN 0.838 nan 8.150 nan 0.000 0.435 51 L N 2.580 123.821 121.223 0.030 0.000 2.295 51 L HA 0.329 4.669 4.340 0.000 0.000 0.288 51 L C 0.164 177.078 176.870 0.074 0.000 1.079 51 L CA 0.072 54.935 54.840 0.039 0.000 0.830 51 L CB -0.143 41.939 42.059 0.038 0.000 1.200 51 L HN 0.615 nan 8.230 nan 0.000 0.438 52 K N 5.173 125.628 120.400 0.092 0.000 2.326 52 K HA 0.245 4.565 4.320 0.000 0.000 0.275 52 K C -0.200 176.568 176.600 0.280 0.000 1.018 52 K CA -0.299 56.086 56.287 0.163 0.000 0.962 52 K CB 0.922 33.530 32.500 0.180 0.000 0.953 52 K HN 0.558 nan 8.250 nan 0.000 0.475 53 R N 2.561 123.180 120.500 0.199 0.000 2.589 53 R HA 0.150 4.490 4.340 0.000 0.000 0.293 53 R C -0.700 175.549 176.300 -0.085 0.000 0.963 53 R CA -0.699 55.472 56.100 0.119 0.000 0.905 53 R CB 0.881 31.211 30.300 0.050 0.000 1.144 53 R HN 0.847 nan 8.270 nan 0.000 0.459 54 N N 2.818 121.297 118.700 -0.369 0.000 2.384 54 N HA 0.240 4.980 4.740 0.000 0.000 0.301 54 N C -0.230 175.105 175.510 -0.290 0.000 1.133 54 N CA -0.442 52.246 53.050 -0.604 0.000 0.853 54 N CB 2.028 39.694 38.487 -1.368 0.000 1.241 54 N HN 0.563 nan 8.380 nan 0.000 0.502 55 A N 1.308 123.996 122.820 -0.220 0.000 1.850 55 A HA 0.084 4.404 4.320 0.000 0.000 0.212 55 A C 0.112 177.628 177.584 -0.113 0.000 1.208 55 A CA 1.249 53.211 52.037 -0.125 0.000 0.609 55 A CB -0.463 18.485 19.000 -0.087 0.000 0.860 55 A HN 0.803 nan 8.150 nan 0.000 0.448 56 D N -3.107 117.220 120.400 -0.122 0.000 2.689 56 D HA 0.515 5.155 4.640 0.000 0.000 0.255 56 D C -0.072 176.169 176.300 -0.099 0.000 1.113 56 D CA -0.471 53.478 54.000 -0.084 0.000 1.115 56 D CB 0.864 41.633 40.800 -0.052 0.000 1.334 56 D HN -0.011 nan 8.370 nan 0.000 0.621 57 E N -0.472 119.701 120.200 -0.045 0.000 2.479 57 E HA 0.201 4.551 4.350 0.000 0.000 0.193 57 E C 0.343 176.945 176.600 0.003 0.000 1.049 57 E CA 0.269 56.663 56.400 -0.011 0.000 0.870 57 E CB 0.267 29.976 29.700 0.015 0.000 0.944 57 E HN 0.186 nan 8.360 nan 0.000 0.492 58 L N -0.773 120.441 121.223 -0.016 0.000 2.731 58 L HA 0.232 4.572 4.340 0.000 0.000 0.240 58 L C 0.805 177.668 176.870 -0.013 0.000 1.120 58 L CA 0.015 54.853 54.840 -0.003 0.000 0.913 58 L CB 0.231 42.287 42.059 -0.005 0.000 1.213 58 L HN -0.052 nan 8.230 nan 0.000 0.515 59 S N -1.111 114.559 115.700 -0.049 0.000 2.713 59 S HA 0.654 5.124 4.470 0.000 0.000 0.283 59 S C 0.475 175.029 174.600 -0.077 0.000 1.161 59 S CA -0.154 58.005 58.200 -0.068 0.000 0.999 59 S CB 1.499 64.635 63.200 -0.107 0.000 1.039 59 S HN 0.217 nan 8.310 nan 0.000 0.548 64 Q N 4.041 123.893 119.800 0.087 0.000 2.859 64 Q HA -0.097 4.243 4.340 0.000 0.000 0.364 64 Q C 0.207 176.257 176.000 0.083 0.000 1.067 64 Q CA 0.527 56.370 55.803 0.067 0.000 1.162 64 Q CB 0.604 29.365 28.738 0.038 0.000 1.023 64 Q HN 0.598 nan 8.270 nan 0.000 0.415 65 K N 3.880 124.321 120.400 0.069 0.000 2.448 65 K HA -0.017 4.303 4.320 0.000 0.000 0.278 65 K C -0.357 176.278 176.600 0.058 0.000 1.009 65 K CA 0.303 56.628 56.287 0.064 0.000 0.995 65 K CB 0.756 33.288 32.500 0.054 0.000 0.917 65 K HN 0.540 nan 8.250 nan 0.000 0.481 66 K N 3.307 123.743 120.400 0.060 0.000 2.447 66 K HA 0.260 4.580 4.320 0.000 0.000 0.205 66 K C -0.255 176.382 176.600 0.061 0.000 1.059 66 K CA -0.188 56.134 56.287 0.058 0.000 1.065 66 K CB 0.463 32.998 32.500 0.060 0.000 0.885 66 K HN 0.589 nan 8.250 nan 0.000 0.545 67 I N 2.136 122.746 120.570 0.067 0.000 2.465 67 I HA 0.422 4.592 4.170 0.000 0.000 0.291 67 I C -0.553 175.624 176.117 0.101 0.000 1.014 67 I CA -0.929 60.430 61.300 0.099 0.000 1.093 67 I CB 1.694 39.759 38.000 0.109 0.000 1.267 67 I HN -0.150 nan 8.210 nan 0.000 0.431 68 I N 5.536 126.154 120.570 0.081 0.000 2.608 68 I HA 0.380 4.550 4.170 0.000 0.000 0.295 68 I C -0.364 175.673 176.117 -0.134 0.000 1.049 68 I CA -0.828 60.475 61.300 0.005 0.000 1.063 68 I CB 2.339 40.315 38.000 -0.039 0.000 1.248 68 I HN 0.474 nan 8.210 nan 0.000 0.424 69 K N 4.079 124.371 120.400 -0.179 0.000 2.211 69 K HA 0.393 4.713 4.320 0.000 0.000 0.275 69 K C -0.146 176.237 176.600 -0.362 0.000 1.024 69 K CA -0.509 55.482 56.287 -0.494 0.000 0.887 69 K CB 1.443 33.833 32.500 -0.184 0.000 1.084 69 K HN 0.829 nan 8.250 nan 0.000 0.463 70 C N 2.856 121.879 119.300 -0.461 0.000 2.611 70 C HA 0.260 4.720 4.460 0.000 0.000 0.282 70 C C 0.559 175.407 174.990 -0.238 0.000 1.321 70 C CA -0.096 58.742 59.018 -0.299 0.000 1.747 70 C CB -0.486 27.069 27.740 -0.310 0.000 2.124 70 C HN 0.894 nan 8.230 nan 0.000 0.531 71 D N -1.406 118.824 120.400 -0.284 0.000 2.851 71 D HA 0.124 4.764 4.640 0.000 0.000 0.339 71 D C 0.115 176.363 176.300 -0.086 0.000 1.347 71 D CA -0.354 53.566 54.000 -0.134 0.000 0.888 71 D CB 0.568 41.318 40.800 -0.083 0.000 1.431 71 D HN -0.211 nan 8.370 nan 0.000 0.509 72 E N -0.706 119.539 120.200 0.074 0.000 2.285 72 E HA -0.093 4.257 4.350 0.000 0.000 0.194 72 E C 0.969 177.689 176.600 0.201 0.000 0.997 72 E CA 0.956 57.434 56.400 0.131 0.000 0.845 72 E CB -0.172 29.610 29.700 0.136 0.000 0.782 72 E HN 0.549 nan 8.360 nan 0.000 0.491 73 H N -2.609 116.496 119.070 0.059 0.000 2.672 73 H HA 0.499 5.055 4.556 0.000 0.000 0.277 73 H C 0.553 175.933 175.328 0.086 0.000 1.074 73 H CA -0.302 55.812 56.048 0.109 0.000 1.173 73 H CB 0.493 30.314 29.762 0.097 0.000 1.558 73 H HN -0.130 nan 8.280 nan 0.000 0.539 74 M N 0.831 120.145 119.600 -0.476 0.000 2.531 74 M HA 0.576 5.056 4.480 0.000 0.000 0.286 74 M C -1.432 174.386 176.300 -0.804 0.000 1.232 74 M CA -0.506 54.486 55.300 -0.513 0.000 0.877 74 M CB 2.690 34.898 32.600 -0.654 0.000 1.726 74 M HN 0.476 nan 8.290 nan 0.000 0.463 75 G N 2.308 110.696 108.800 -0.687 0.000 2.523 75 G HA2 0.658 4.618 3.960 0.000 0.000 0.291 75 G HA3 0.658 4.618 3.960 0.000 0.000 0.291 75 G C -2.358 172.411 174.900 -0.217 0.000 1.450 75 G CA -0.830 43.702 45.100 -0.946 0.000 0.790 75 G HN 0.995 nan 8.290 nan 0.000 0.496 76 L N -1.531 119.630 121.223 -0.104 0.000 2.479 76 L HA 0.986 5.326 4.340 0.000 0.000 0.255 76 L C -0.413 176.498 176.870 0.069 0.000 1.026 76 L CA -0.966 53.880 54.840 0.010 0.000 0.842 76 L CB 2.154 44.181 42.059 -0.055 0.000 1.444 76 L HN 0.886 nan 8.230 nan 0.000 0.409 77 S N 1.517 117.262 115.700 0.074 0.000 2.513 77 S HA 0.817 5.287 4.470 0.000 0.000 0.299 77 S C -0.645 173.994 174.600 0.065 0.000 1.087 77 S CA -0.760 57.485 58.200 0.074 0.000 1.012 77 S CB 1.732 64.978 63.200 0.077 0.000 1.044 77 S HN 0.901 nan 8.310 nan 0.000 0.485 78 L N -0.051 121.209 121.223 0.061 0.000 2.330 78 L HA 1.062 5.402 4.340 0.000 0.000 0.271 78 L C -0.519 176.392 176.870 0.069 0.000 1.013 78 L CA -1.122 53.759 54.840 0.067 0.000 0.816 78 L CB 1.607 43.700 42.059 0.057 0.000 1.287 78 L HN 0.932 nan 8.230 nan 0.000 0.435 79 A N 1.299 124.166 122.820 0.078 0.000 2.446 79 A HA 0.904 5.224 4.320 0.000 0.000 0.282 79 A C 0.078 177.705 177.584 0.073 0.000 1.102 79 A CA 0.260 52.338 52.037 0.069 0.000 0.737 79 A CB 0.417 19.456 19.000 0.064 0.000 1.212 79 A HN 1.859 nan 8.150 nan 0.000 0.434 80 G N 0.408 109.247 108.800 0.065 0.000 2.255 80 G HA2 0.127 4.087 3.960 0.000 0.000 0.216 80 G HA3 0.127 4.087 3.960 0.000 0.000 0.216 80 G C -0.657 174.282 174.900 0.065 0.000 1.307 80 G CA -0.623 44.517 45.100 0.066 0.000 1.162 80 G HN 1.123 nan 8.290 nan 0.000 0.494 81 L N 1.892 123.159 121.223 0.073 0.000 2.742 81 L HA 0.295 4.635 4.340 0.000 0.000 0.275 81 L C 2.266 179.179 176.870 0.071 0.000 1.141 81 L CA 0.461 55.342 54.840 0.068 0.000 0.987 81 L CB 0.418 42.523 42.059 0.076 0.000 1.319 81 L HN 0.961 nan 8.230 nan 0.000 0.478 82 A N 6.037 128.889 122.820 0.054 0.000 1.917 82 A HA -0.129 4.191 4.320 0.000 0.000 0.219 82 A C -0.225 177.389 177.584 0.051 0.000 1.182 82 A CA 1.428 53.495 52.037 0.049 0.000 0.633 82 A CB -1.286 17.737 19.000 0.038 0.000 0.819 82 A HN 0.622 nan 8.150 nan 0.000 0.448 83 P HA -0.134 nan 4.420 nan 0.000 0.216 83 P C 0.443 177.788 177.300 0.075 0.000 1.150 83 P CA 1.553 64.683 63.100 0.050 0.000 0.843 83 P CB -0.107 31.617 31.700 0.040 0.000 0.787 84 D N -1.003 119.461 120.400 0.108 0.000 2.144 84 D HA -0.084 4.557 4.640 0.000 0.000 0.200 84 D C 1.980 178.352 176.300 0.120 0.000 0.978 84 D CA 1.343 55.457 54.000 0.190 0.000 0.833 84 D CB -0.797 40.166 40.800 0.272 0.000 0.961 84 D HN 0.058 nan 8.370 nan 0.000 0.470 85 A N 0.537 123.401 122.820 0.073 0.000 2.015 85 A HA -0.147 4.173 4.320 0.000 0.000 0.219 85 A C 2.135 179.716 177.584 -0.004 0.000 1.163 85 A CA 1.286 53.333 52.037 0.017 0.000 0.646 85 A CB -0.398 18.621 19.000 0.031 0.000 0.806 85 A HN 0.126 nan 8.150 nan 0.000 0.448 86 R N -0.351 120.162 120.500 0.021 0.000 2.066 86 R HA -0.074 4.266 4.340 0.000 0.000 0.232 86 R C 1.877 178.186 176.300 0.015 0.000 1.131 86 R CA 1.725 57.834 56.100 0.014 0.000 0.955 86 R CB -0.424 29.891 30.300 0.025 0.000 0.851 86 R HN 0.256 nan 8.270 nan 0.000 0.432 87 V N 1.515 121.454 119.914 0.042 0.000 2.255 87 V HA -0.274 3.846 4.120 0.000 0.000 0.247 87 V C 2.407 178.507 176.094 0.009 0.000 1.051 87 V CA 1.907 64.242 62.300 0.058 0.000 1.018 87 V CB -0.441 31.470 31.823 0.147 0.000 0.641 87 V HN 0.350 nan 8.190 nan 0.000 0.445 88 L N 0.733 121.906 121.223 -0.083 0.000 2.083 88 L HA -0.150 4.190 4.340 0.000 0.000 0.209 88 L C 2.729 179.535 176.870 -0.107 0.000 1.083 88 L CA 1.849 56.574 54.840 -0.191 0.000 0.752 88 L CB -0.756 41.056 42.059 -0.412 0.000 0.899 88 L HN 0.571 nan 8.230 nan 0.000 0.433 89 S N -0.658 114.983 115.700 -0.098 0.000 2.402 89 S HA -0.203 4.267 4.470 0.000 0.000 0.229 89 S C 1.844 176.400 174.600 -0.074 0.000 1.021 89 S CA 1.236 59.375 58.200 -0.101 0.000 0.974 89 S CB -0.569 62.580 63.200 -0.086 0.000 0.800 89 S HN 0.470 nan 8.310 nan 0.000 0.484 90 N N 0.595 119.278 118.700 -0.029 0.000 2.188 90 N HA -0.173 4.567 4.740 0.000 0.000 0.184 90 N C 1.703 177.213 175.510 -0.000 0.000 1.018 90 N CA 1.474 54.517 53.050 -0.012 0.000 0.858 90 N CB -0.454 38.042 38.487 0.016 0.000 0.989 90 N HN 0.669 nan 8.380 nan 0.000 0.426 91 Y N 0.886 121.131 120.300 -0.091 0.000 2.181 91 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 91 Y C 2.302 178.141 175.900 -0.102 0.000 1.146 91 Y CA 0.991 59.035 58.100 -0.093 0.000 1.164 91 Y CB -0.282 38.106 38.460 -0.119 0.000 0.982 91 Y HN 0.030 nan 8.280 nan 0.000 0.515 92 L N 0.992 122.082 121.223 -0.222 0.000 2.093 92 L HA -0.120 4.220 4.340 0.000 0.000 0.208 92 L C 2.332 179.052 176.870 -0.249 0.000 1.085 92 L CA 1.591 56.256 54.840 -0.291 0.000 0.755 92 L CB -0.713 41.225 42.059 -0.201 0.000 0.904 92 L HN 0.137 nan 8.230 nan 0.000 0.435 93 R N -1.118 119.274 120.500 -0.180 0.000 2.096 93 R HA -0.163 4.177 4.340 0.000 0.000 0.235 93 R C 2.206 178.435 176.300 -0.118 0.000 1.127 93 R CA 1.641 57.659 56.100 -0.136 0.000 0.968 93 R CB -0.241 30.000 30.300 -0.098 0.000 0.861 93 R HN 0.564 nan 8.270 nan 0.000 0.440 94 Q N -0.182 119.528 119.800 -0.150 0.000 2.079 94 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 94 Q C 2.149 178.079 176.000 -0.116 0.000 0.974 94 Q CA 0.935 56.669 55.803 -0.115 0.000 0.840 94 Q CB 0.066 28.730 28.738 -0.124 0.000 0.898 94 Q HN 0.274 nan 8.270 nan 0.000 0.430 95 Q N 0.111 119.752 119.800 -0.266 0.000 2.084 95 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 95 Q C 2.281 178.264 176.000 -0.028 0.000 0.978 95 Q CA 1.090 56.777 55.803 -0.192 0.000 0.844 95 Q CB -0.714 27.813 28.738 -0.352 0.000 0.898 95 Q HN 0.427 nan 8.270 nan 0.000 0.426 96 C N 1.006 120.270 119.300 -0.061 0.000 2.429 96 C HA -0.112 4.348 4.460 0.000 0.000 0.277 96 C C 2.554 177.575 174.990 0.051 0.000 1.262 96 C CA 0.748 59.774 59.018 0.014 0.000 1.733 96 C CB -1.323 26.404 27.740 -0.022 0.000 2.010 96 C HN 0.618 nan 8.230 nan 0.000 0.483 97 N N -0.987 117.730 118.700 0.028 0.000 2.142 97 N HA -0.196 4.544 4.740 0.000 0.000 0.186 97 N C 1.822 177.376 175.510 0.074 0.000 1.023 97 N CA 1.274 54.347 53.050 0.038 0.000 0.852 97 N CB -0.250 38.248 38.487 0.020 0.000 0.998 97 N HN 0.658 nan 8.380 nan 0.000 0.424 98 Y N 1.351 121.639 120.300 -0.021 0.000 2.145 98 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 98 Y C 2.873 178.810 175.900 0.061 0.000 1.145 98 Y CA 1.861 59.964 58.100 0.005 0.000 1.148 98 Y CB -0.732 37.728 38.460 0.000 0.000 0.981 98 Y HN -0.011 nan 8.280 nan 0.000 0.507 99 S N -0.934 114.902 115.700 0.227 0.000 2.383 99 S HA -0.219 4.251 4.470 0.000 0.000 0.229 99 S C 2.201 176.860 174.600 0.099 0.000 1.030 99 S CA 1.805 60.129 58.200 0.207 0.000 1.002 99 S CB -0.592 62.702 63.200 0.157 0.000 0.829 99 S HN 0.604 nan 8.310 nan 0.000 0.467 100 S N 1.201 116.922 115.700 0.036 0.000 2.357 100 S HA 0.103 4.573 4.470 0.000 0.000 0.221 100 S C 1.804 176.372 174.600 -0.053 0.000 1.031 100 S CA 1.126 59.326 58.200 0.001 0.000 0.982 100 S CB -0.415 62.787 63.200 0.004 0.000 0.853 100 S HN 0.435 nan 8.310 nan 0.000 0.458 101 L N 0.890 122.051 121.223 -0.103 0.000 2.005 101 L HA -0.064 4.276 4.340 0.000 0.000 0.207 101 L C 2.355 179.071 176.870 -0.257 0.000 1.072 101 L CA 0.991 55.737 54.840 -0.157 0.000 0.744 101 L CB -0.616 41.350 42.059 -0.155 0.000 0.895 101 L HN 0.189 nan 8.230 nan 0.000 0.433 102 V N -1.309 118.340 119.914 -0.441 0.000 2.407 102 V HA -0.185 3.935 4.120 0.000 0.000 0.245 102 V C 1.622 177.310 176.094 -0.677 0.000 1.041 102 V CA 1.692 63.589 62.300 -0.671 0.000 1.040 102 V CB -0.299 30.845 31.823 -1.132 0.000 0.671 102 V HN 0.284 nan 8.190 nan 0.000 0.455 103 F N -0.847 118.993 119.950 -0.183 0.000 2.682 103 F HA 0.341 4.868 4.527 0.000 0.000 0.308 103 F C 1.190 176.942 175.800 -0.081 0.000 1.093 103 F CA 0.142 58.080 58.000 -0.104 0.000 1.244 103 F CB -0.411 38.545 39.000 -0.074 0.000 1.052 103 F HN 0.157 nan 8.300 nan 0.000 0.573 104 N N 1.867 120.591 118.700 0.041 0.000 2.727 104 N HA -0.266 4.474 4.740 0.000 0.000 0.249 104 N C 0.013 175.540 175.510 0.030 0.000 1.048 104 N CA 0.097 53.155 53.050 0.013 0.000 0.714 104 N CB -0.317 38.169 38.487 -0.002 0.000 0.959 104 N HN 0.383 nan 8.380 nan 0.000 0.544 105 R N 1.081 121.610 120.500 0.049 0.000 2.574 105 R HA 0.289 4.629 4.340 0.000 0.000 0.288 105 R C -1.055 175.230 176.300 -0.025 0.000 1.004 105 R CA -0.738 55.368 56.100 0.010 0.000 0.895 105 R CB 1.029 31.345 30.300 0.026 0.000 1.191 105 R HN 0.046 nan 8.270 nan 0.000 0.444 106 K N 3.168 123.505 120.400 -0.105 0.000 2.322 106 K HA 0.103 4.423 4.320 0.000 0.000 0.283 106 K C -0.199 176.342 176.600 -0.098 0.000 1.042 106 K CA -0.490 55.676 56.287 -0.200 0.000 0.958 106 K CB 0.731 32.901 32.500 -0.550 0.000 0.984 106 K HN 0.328 nan 8.250 nan 0.000 0.473 107 L N 3.215 124.467 121.223 0.049 0.000 2.462 107 L HA 0.070 4.410 4.340 0.000 0.000 0.272 107 L C -0.200 176.733 176.870 0.106 0.000 1.166 107 L CA 0.534 55.418 54.840 0.073 0.000 0.880 107 L CB 0.224 42.331 42.059 0.080 0.000 1.142 107 L HN 0.745 nan 8.230 nan 0.000 0.473 108 A N 4.765 127.587 122.820 0.003 0.000 2.511 108 A HA 0.226 4.546 4.320 0.000 0.000 0.242 108 A C 1.323 178.855 177.584 -0.088 0.000 1.069 108 A CA -0.006 52.003 52.037 -0.047 0.000 0.763 108 A CB 0.275 19.221 19.000 -0.089 0.000 1.001 108 A HN 0.782 nan 8.150 nan 0.000 0.498 109 V N 2.291 122.113 119.914 -0.154 0.000 2.380 109 V HA -0.274 3.846 4.120 0.000 0.000 0.251 109 V C 2.448 178.394 176.094 -0.246 0.000 1.063 109 V CA 2.583 64.766 62.300 -0.196 0.000 1.055 109 V CB -0.956 30.731 31.823 -0.226 0.000 0.657 109 V HN 1.114 nan 8.190 nan 0.000 0.455 110 E N 0.364 120.375 120.200 -0.316 0.000 2.106 110 E HA -0.271 4.079 4.350 0.000 0.000 0.192 110 E C 2.309 178.706 176.600 -0.338 0.000 0.984 110 E CA 1.284 57.487 56.400 -0.328 0.000 0.806 110 E CB -0.097 29.445 29.700 -0.263 0.000 0.750 110 E HN 0.479 nan 8.360 nan 0.000 0.458 111 R N 0.364 120.782 120.500 -0.137 0.000 2.075 111 R HA -0.019 4.321 4.340 0.000 0.000 0.232 111 R C 2.153 178.433 176.300 -0.033 0.000 1.126 111 R CA 1.520 57.624 56.100 0.007 0.000 0.963 111 R CB -0.527 29.778 30.300 0.008 0.000 0.858 111 R HN 0.243 nan 8.270 nan 0.000 0.435 112 A N -0.285 122.482 122.820 -0.088 0.000 1.972 112 A HA -0.036 4.284 4.320 0.000 0.000 0.219 112 A C 2.303 179.831 177.584 -0.092 0.000 1.169 112 A CA 1.636 53.618 52.037 -0.092 0.000 0.635 112 A CB -1.264 17.663 19.000 -0.121 0.000 0.810 112 A HN 0.550 nan 8.150 nan 0.000 0.446 113 G N -1.059 107.650 108.800 -0.153 0.000 2.433 113 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 113 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 113 G C 1.479 176.339 174.900 -0.067 0.000 1.186 113 G CA 1.079 46.093 45.100 -0.143 0.000 0.779 113 G HN 0.640 nan 8.290 nan 0.000 0.543 114 H N 0.574 119.647 119.070 0.006 0.000 2.352 114 H HA 0.003 4.559 4.556 0.000 0.000 0.299 114 H C 2.770 178.119 175.328 0.036 0.000 1.097 114 H CA 1.118 57.177 56.048 0.018 0.000 1.311 114 H CB -0.557 29.205 29.762 -0.000 0.000 1.377 114 H HN 0.258 nan 8.280 nan 0.000 0.504 115 L N 0.134 121.451 121.223 0.157 0.000 2.042 115 L HA -0.184 4.156 4.340 0.000 0.000 0.210 115 L C 2.755 179.724 176.870 0.165 0.000 1.076 115 L CA 0.797 55.732 54.840 0.158 0.000 0.749 115 L CB -0.475 41.654 42.059 0.116 0.000 0.893 115 L HN 0.155 nan 8.230 nan 0.000 0.432 116 L N -0.832 120.438 121.223 0.078 0.000 1.994 116 L HA -0.292 4.048 4.340 0.000 0.000 0.208 116 L C 2.980 179.895 176.870 0.075 0.000 1.071 116 L CA 1.462 56.278 54.840 -0.041 0.000 0.745 116 L CB -0.650 41.264 42.059 -0.242 0.000 0.892 116 L HN 0.525 nan 8.230 nan 0.000 0.431 117 C N 0.602 120.010 119.300 0.180 0.000 2.398 117 C HA -0.236 4.224 4.460 0.000 0.000 0.276 117 C C 2.418 177.491 174.990 0.138 0.000 1.222 117 C CA 1.556 60.704 59.018 0.217 0.000 1.746 117 C CB -0.813 27.032 27.740 0.175 0.000 2.039 117 C HN 0.542 nan 8.230 nan 0.000 0.470 118 D N 0.120 120.580 120.400 0.100 0.000 2.178 118 D HA -0.114 4.526 4.640 0.000 0.000 0.202 118 D C 2.248 178.559 176.300 0.018 0.000 0.974 118 D CA 1.169 55.204 54.000 0.059 0.000 0.841 118 D CB -0.511 40.322 40.800 0.055 0.000 0.953 118 D HN 0.677 nan 8.370 nan 0.000 0.478 119 K N 0.597 120.973 120.400 -0.039 0.000 2.062 119 K HA -0.023 4.297 4.320 0.000 0.000 0.205 119 K C 2.005 178.614 176.600 0.016 0.000 1.051 119 K CA 0.967 57.167 56.287 -0.145 0.000 0.941 119 K CB 0.050 32.270 32.500 -0.466 0.000 0.719 119 K HN -0.005 nan 8.250 nan 0.000 0.440 120 A N 1.339 124.203 122.820 0.074 0.000 1.902 120 A HA -0.205 4.115 4.320 0.000 0.000 0.217 120 A C 2.111 179.815 177.584 0.200 0.000 1.181 120 A CA 1.364 53.554 52.037 0.255 0.000 0.623 120 A CB -0.593 18.631 19.000 0.373 0.000 0.818 120 A HN 0.404 nan 8.150 nan 0.000 0.443 121 Q N 0.336 120.205 119.800 0.116 0.000 2.124 121 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 121 Q C 1.775 177.802 176.000 0.044 0.000 0.977 121 Q CA 1.906 57.748 55.803 0.066 0.000 0.850 121 Q CB -0.220 28.548 28.738 0.049 0.000 0.901 121 Q HN 0.734 nan 8.270 nan 0.000 0.429 122 K N 0.203 120.630 120.400 0.045 0.000 2.211 122 K HA -0.064 4.256 4.320 0.000 0.000 0.204 122 K C 1.271 177.877 176.600 0.010 0.000 1.047 122 K CA 0.990 57.289 56.287 0.021 0.000 0.935 122 K CB -0.039 32.467 32.500 0.010 0.000 0.728 122 K HN 0.248 nan 8.250 nan 0.000 0.452 123 N N 0.820 119.540 118.700 0.033 0.000 2.346 123 N HA -0.016 4.724 4.740 0.000 0.000 0.225 123 N C 0.306 175.793 175.510 -0.039 0.000 1.144 123 N CA 0.724 53.758 53.050 -0.026 0.000 0.837 123 N CB 0.705 39.150 38.487 -0.070 0.000 1.069 123 N HN 0.279 nan 8.380 nan 0.000 0.487 124 T N -4.386 110.149 114.554 -0.031 0.000 3.192 124 T HA 0.118 4.468 4.350 0.000 0.000 0.295 124 T C 0.930 175.576 174.700 -0.090 0.000 0.947 124 T CA -0.312 61.749 62.100 -0.065 0.000 0.916 124 T CB 0.473 69.308 68.868 -0.055 0.000 1.169 124 T HN -0.001 nan 8.240 nan 0.000 0.540 125 Q N 0.269 120.034 119.800 -0.058 0.000 2.157 125 Q HA 0.445 4.785 4.340 0.000 0.000 0.235 125 Q C -0.476 175.509 176.000 -0.024 0.000 0.803 125 Q CA -0.087 55.682 55.803 -0.056 0.000 0.967 125 Q CB 1.113 29.834 28.738 -0.028 0.000 1.150 125 Q HN 0.362 nan 8.270 nan 0.000 0.482 126 S N 0.019 115.713 115.700 -0.010 0.000 2.536 126 S HA 0.319 4.789 4.470 0.000 0.000 0.298 126 S C -1.335 173.300 174.600 0.059 0.000 1.083 126 S CA -0.578 57.639 58.200 0.028 0.000 0.995 126 S CB 0.947 64.158 63.200 0.018 0.000 1.058 126 S HN 0.289 nan 8.310 nan 0.000 0.488 127 Y N 1.886 122.159 120.300 -0.046 0.000 2.578 127 Y HA 0.377 4.927 4.550 0.000 0.000 0.339 127 Y C 1.405 177.279 175.900 -0.044 0.000 1.231 127 Y CA 1.663 59.737 58.100 -0.044 0.000 1.461 127 Y CB 0.081 38.521 38.460 -0.033 0.000 1.323 127 Y HN 0.940 nan 8.280 nan 0.000 0.590 128 G N 2.462 110.885 108.800 -0.629 0.000 2.383 128 G HA2 -0.246 3.714 3.960 0.000 0.000 0.229 128 G HA3 -0.246 3.714 3.960 0.000 0.000 0.229 128 G C 0.560 175.298 174.900 -0.271 0.000 1.089 128 G CA 0.101 44.899 45.100 -0.504 0.000 0.640 128 G HN 1.289 nan 8.290 nan 0.000 0.510 129 G N 0.120 108.808 108.800 -0.188 0.000 2.528 129 G HA2 0.703 4.663 3.960 0.000 0.000 0.289 129 G HA3 0.703 4.663 3.960 0.000 0.000 0.289 129 G C 0.018 174.822 174.900 -0.160 0.000 1.192 129 G CA 0.135 45.137 45.100 -0.164 0.000 0.921 129 G HN 1.131 nan 8.290 nan 0.000 0.512 130 R N 0.105 120.497 120.500 -0.181 0.000 2.807 130 R HA 0.604 4.944 4.340 0.000 0.000 0.276 130 R C -3.050 173.129 176.300 -0.202 0.000 0.979 130 R CA -1.668 54.339 56.100 -0.156 0.000 0.928 130 R CB 1.641 31.861 30.300 -0.132 0.000 1.191 130 R HN 0.223 nan 8.270 nan 0.000 0.471 131 P HA 0.036 nan 4.420 nan 0.000 0.272 131 P C -1.151 176.090 177.300 -0.099 0.000 1.230 131 P CA -0.143 62.907 63.100 -0.083 0.000 0.788 131 P CB 0.223 31.915 31.700 -0.015 0.000 0.949 132 Y N -0.199 120.130 120.300 0.047 0.000 2.359 132 Y HA 0.369 4.919 4.550 0.000 0.000 0.330 132 Y C 1.781 177.726 175.900 0.075 0.000 1.143 132 Y CA 0.471 58.616 58.100 0.076 0.000 1.318 132 Y CB 0.212 38.759 38.460 0.145 0.000 1.234 132 Y HN 0.394 nan 8.280 nan 0.000 0.522 133 G N 2.425 111.343 108.800 0.195 0.000 4.420 133 G HA2 0.430 4.390 3.960 0.000 0.000 0.299 133 G HA3 0.430 4.390 3.960 0.000 0.000 0.299 133 G C -1.305 173.682 174.900 0.145 0.000 1.343 133 G CA -0.143 45.038 45.100 0.136 0.000 1.272 133 G HN 0.499 nan 8.290 nan 0.000 0.610 134 V N -0.189 119.841 119.914 0.193 0.000 3.048 134 V HA 0.870 4.990 4.120 0.000 0.000 0.303 134 V C -0.051 176.172 176.094 0.214 0.000 1.214 134 V CA -0.277 62.129 62.300 0.177 0.000 0.984 134 V CB 2.217 34.144 31.823 0.173 0.000 1.054 134 V HN 0.453 nan 8.190 nan 0.000 0.430 135 G N 4.561 113.458 108.800 0.162 0.000 2.389 135 G HA2 0.741 4.701 3.960 0.000 0.000 0.328 135 G HA3 0.741 4.701 3.960 0.000 0.000 0.328 135 G C -1.499 173.534 174.900 0.221 0.000 1.133 135 G CA -0.645 44.555 45.100 0.166 0.000 0.891 135 G HN 0.794 nan 8.290 nan 0.000 0.485 136 L N 0.804 122.208 121.223 0.302 0.000 2.422 136 L HA 0.500 4.840 4.340 0.000 0.000 0.264 136 L C -0.686 176.279 176.870 0.159 0.000 0.984 136 L CA -0.732 54.232 54.840 0.207 0.000 0.819 136 L CB 2.538 44.689 42.059 0.154 0.000 1.330 136 L HN 0.228 nan 8.230 nan 0.000 0.410 137 L N 4.109 125.392 121.223 0.100 0.000 2.316 137 L HA 0.528 4.868 4.340 0.000 0.000 0.280 137 L C -0.943 175.967 176.870 0.068 0.000 1.006 137 L CA -0.466 54.425 54.840 0.086 0.000 0.836 137 L CB 1.839 43.946 42.059 0.081 0.000 1.221 137 L HN 0.428 nan 8.230 nan 0.000 0.418 138 I N 4.941 125.543 120.570 0.053 0.000 2.354 138 I HA 0.425 4.595 4.170 0.000 0.000 0.292 138 I C 0.075 176.228 176.117 0.060 0.000 0.989 138 I CA -0.183 61.133 61.300 0.025 0.000 1.188 138 I CB 1.552 39.536 38.000 -0.028 0.000 1.342 138 I HN 0.413 nan 8.210 nan 0.000 0.457 139 I N 2.575 123.204 120.570 0.098 0.000 2.740 139 I HA 1.079 5.249 4.170 0.000 0.000 0.303 139 I C -0.048 176.161 176.117 0.153 0.000 1.044 139 I CA -0.459 60.930 61.300 0.148 0.000 1.064 139 I CB 2.265 40.376 38.000 0.185 0.000 1.249 139 I HN 0.622 nan 8.210 nan 0.000 0.433 140 G N 2.550 111.463 108.800 0.188 0.000 2.489 140 G HA2 0.425 4.385 3.960 0.000 0.000 0.291 140 G HA3 0.425 4.385 3.960 0.000 0.000 0.291 140 G C -2.679 172.411 174.900 0.316 0.000 1.487 140 G CA -0.619 44.600 45.100 0.198 0.000 0.795 140 G HN 0.704 nan 8.290 nan 0.000 0.513 141 Y N 1.997 122.414 120.300 0.195 0.000 2.326 141 Y HA 0.545 5.095 4.550 0.000 0.000 0.331 141 Y C -0.428 175.607 175.900 0.225 0.000 0.962 141 Y CA -0.665 57.538 58.100 0.171 0.000 1.167 141 Y CB 1.437 39.939 38.460 0.070 0.000 1.148 141 Y HN 0.880 nan 8.280 nan 0.000 0.463 142 D N 2.206 122.541 120.400 -0.109 0.000 2.808 142 D HA 0.259 4.899 4.640 0.000 0.000 0.249 142 D C 0.295 176.446 176.300 -0.249 0.000 1.151 142 D CA -0.585 53.361 54.000 -0.090 0.000 1.089 142 D CB 0.651 41.462 40.800 0.019 0.000 1.295 142 D HN 0.322 nan 8.370 nan 0.000 0.631 143 K N -0.959 119.359 120.400 -0.137 0.000 2.519 143 K HA -0.001 4.319 4.320 0.000 0.000 0.196 143 K C 0.700 177.237 176.600 -0.105 0.000 1.041 143 K CA 1.069 57.286 56.287 -0.117 0.000 0.954 143 K CB -0.170 32.286 32.500 -0.074 0.000 0.774 143 K HN 0.453 nan 8.250 nan 0.000 0.480 144 S N -1.314 114.340 115.700 -0.077 0.000 2.749 144 S HA 0.353 4.823 4.470 0.000 0.000 0.246 144 S C 0.535 175.055 174.600 -0.133 0.000 1.023 144 S CA -0.136 58.049 58.200 -0.024 0.000 1.012 144 S CB 0.900 64.154 63.200 0.091 0.000 0.942 144 S HN 0.385 nan 8.310 nan 0.000 0.531 145 G N 1.270 109.820 108.800 -0.418 0.000 2.451 145 G HA2 0.300 4.260 3.960 0.000 0.000 0.208 145 G HA3 0.300 4.260 3.960 0.000 0.000 0.208 145 G C -0.149 174.366 174.900 -0.642 0.000 1.248 145 G CA -0.430 44.297 45.100 -0.621 0.000 0.989 145 G HN 1.372 nan 8.290 nan 0.000 0.559 146 A N 0.286 122.971 122.820 -0.225 0.000 2.327 146 A HA 0.770 5.090 4.320 0.000 0.000 0.283 146 A C -0.025 177.301 177.584 -0.429 0.000 1.127 146 A CA 0.024 52.049 52.037 -0.019 0.000 0.810 146 A CB 0.425 19.522 19.000 0.162 0.000 1.066 146 A HN 1.066 nan 8.150 nan 0.000 0.492 147 H N 0.653 119.776 119.070 0.088 0.000 2.930 147 H HA 0.560 5.116 4.556 0.000 0.000 0.371 147 H C -1.758 173.596 175.328 0.043 0.000 1.169 147 H CA -0.591 55.477 56.048 0.033 0.000 1.157 147 H CB 1.817 31.576 29.762 -0.005 0.000 1.789 147 H HN 0.562 nan 8.280 nan 0.000 0.547 148 L N 2.946 124.254 121.223 0.141 0.000 2.438 148 L HA 0.444 4.784 4.340 0.000 0.000 0.270 148 L C -1.915 174.990 176.870 0.058 0.000 0.972 148 L CA -0.553 54.344 54.840 0.095 0.000 0.831 148 L CB 1.420 43.529 42.059 0.084 0.000 1.273 148 L HN 0.340 nan 8.230 nan 0.000 0.405 149 L N 3.791 125.044 121.223 0.050 0.000 2.354 149 L HA 0.620 4.960 4.340 0.000 0.000 0.269 149 L C -0.488 176.416 176.870 0.056 0.000 1.005 149 L CA -0.243 54.615 54.840 0.031 0.000 0.819 149 L CB 1.977 44.039 42.059 0.005 0.000 1.311 149 L HN 0.706 nan 8.230 nan 0.000 0.423 150 E N 2.170 122.404 120.200 0.058 0.000 2.191 150 E HA 0.306 4.656 4.350 0.000 0.000 0.263 150 E C -1.813 174.853 176.600 0.109 0.000 0.881 150 E CA -0.581 55.866 56.400 0.078 0.000 0.757 150 E CB 1.264 30.991 29.700 0.045 0.000 1.147 150 E HN 0.391 nan 8.360 nan 0.000 0.414 151 F N 4.188 124.132 119.950 -0.010 0.000 2.420 151 F HA 0.380 4.907 4.527 0.000 0.000 0.342 151 F C -0.789 175.010 175.800 -0.002 0.000 1.113 151 F CA -0.445 57.546 58.000 -0.016 0.000 1.059 151 F CB 1.177 40.158 39.000 -0.031 0.000 1.128 151 F HN 0.321 nan 8.300 nan 0.000 0.475 152 Q N 7.289 126.542 119.800 -0.911 0.000 2.337 152 Q HA 0.313 4.653 4.340 0.000 0.000 0.266 152 Q C -2.072 173.283 176.000 -1.075 0.000 1.023 152 Q CA -2.273 53.088 55.803 -0.737 0.000 0.829 152 Q CB 1.838 30.378 28.738 -0.330 0.000 1.306 152 Q HN 0.418 nan 8.270 nan 0.000 0.449 153 P HA -0.192 nan 4.420 nan 0.000 0.220 153 P C 1.084 178.299 177.300 -0.142 0.000 1.144 153 P CA 1.518 64.471 63.100 -0.246 0.000 0.800 153 P CB 0.323 32.013 31.700 -0.015 0.000 0.772 154 S N -2.113 113.475 115.700 -0.187 0.000 2.474 154 S HA 0.083 4.553 4.470 0.000 0.000 0.235 154 S C 1.742 176.291 174.600 -0.086 0.000 0.997 154 S CA 0.949 59.086 58.200 -0.105 0.000 0.949 154 S CB -1.180 61.961 63.200 -0.099 0.000 0.766 154 S HN 0.297 nan 8.310 nan 0.000 0.517 155 G N 0.900 109.603 108.800 -0.163 0.000 2.184 155 G HA2 -0.186 3.774 3.960 0.000 0.000 0.206 155 G HA3 -0.186 3.774 3.960 0.000 0.000 0.206 155 G C -0.300 174.574 174.900 -0.042 0.000 0.995 155 G CA -0.258 44.819 45.100 -0.038 0.000 0.651 155 G HN 0.491 nan 8.290 nan 0.000 0.511 156 N N 0.669 119.291 118.700 -0.130 0.000 2.422 156 N HA 0.467 5.207 4.740 0.000 0.000 0.264 156 N C -0.272 175.197 175.510 -0.067 0.000 1.063 156 N CA 0.192 53.199 53.050 -0.072 0.000 0.959 156 N CB 2.085 40.528 38.487 -0.074 0.000 1.087 156 N HN 0.132 nan 8.380 nan 0.000 0.483 157 V N 2.065 121.989 119.914 0.018 0.000 2.495 157 V HA 0.468 4.588 4.120 0.000 0.000 0.298 157 V C 0.161 176.261 176.094 0.010 0.000 1.031 157 V CA -0.515 61.813 62.300 0.048 0.000 0.871 157 V CB 1.977 33.857 31.823 0.094 0.000 0.988 157 V HN 0.567 nan 8.190 nan 0.000 0.432 158 T N 3.326 117.883 114.554 0.004 0.000 2.893 158 T HA 0.393 4.743 4.350 0.000 0.000 0.293 158 T C -0.658 174.030 174.700 -0.020 0.000 1.027 158 T CA -0.519 61.575 62.100 -0.011 0.000 0.988 158 T CB 2.016 70.880 68.868 -0.008 0.000 1.043 158 T HN 0.804 nan 8.240 nan 0.000 0.461 159 E N 3.052 123.228 120.200 -0.041 0.000 2.229 159 E HA 0.556 4.906 4.350 0.000 0.000 0.283 159 E C -0.993 175.551 176.600 -0.094 0.000 1.030 159 E CA -0.407 55.960 56.400 -0.055 0.000 0.836 159 E CB 0.438 30.102 29.700 -0.059 0.000 1.068 159 E HN 0.440 nan 8.360 nan 0.000 0.401 160 L N 3.416 124.587 121.223 -0.087 0.000 2.277 160 L HA 0.337 4.677 4.340 0.000 0.000 0.254 160 L C -0.100 176.688 176.870 -0.138 0.000 1.044 160 L CA -0.991 53.781 54.840 -0.113 0.000 0.842 160 L CB 0.783 42.842 42.059 -0.000 0.000 1.422 160 L HN 0.633 nan 8.230 nan 0.000 0.422 161 Y N 0.009 120.332 120.300 0.039 0.000 2.397 161 Y HA 0.367 4.917 4.550 0.000 0.000 0.292 161 Y C 1.162 177.087 175.900 0.042 0.000 1.115 161 Y CA 0.425 58.546 58.100 0.035 0.000 1.208 161 Y CB 0.528 39.001 38.460 0.022 0.000 1.046 161 Y HN 0.587 nan 8.280 nan 0.000 0.552 162 G N -1.837 107.077 108.800 0.191 0.000 2.547 162 G HA2 0.479 4.439 3.960 0.000 0.000 0.291 162 G HA3 0.479 4.439 3.960 0.000 0.000 0.291 162 G C -1.312 173.653 174.900 0.108 0.000 1.471 162 G CA -0.053 45.129 45.100 0.136 0.000 0.798 162 G HN -0.068 nan 8.290 nan 0.000 0.504 163 T N -1.825 112.787 114.554 0.096 0.000 2.652 163 T HA 0.801 5.151 4.350 0.000 0.000 0.303 163 T C -1.650 173.097 174.700 0.078 0.000 1.738 163 T CA 0.760 62.909 62.100 0.082 0.000 0.969 163 T CB 0.950 69.858 68.868 0.067 0.000 1.778 163 T HN 2.439 nan 8.240 nan 0.000 0.494 164 A N 1.130 123.991 122.820 0.068 0.000 2.594 164 A HA 0.877 5.197 4.320 0.000 0.000 0.295 164 A C -1.316 176.300 177.584 0.053 0.000 1.071 164 A CA -0.622 51.451 52.037 0.061 0.000 0.685 164 A CB 1.082 20.119 19.000 0.061 0.000 1.285 164 A HN 1.435 nan 8.150 nan 0.000 0.405 165 I N -1.570 119.030 120.570 0.050 0.000 2.994 165 I HA 0.964 5.134 4.170 0.000 0.000 0.306 165 I C 0.235 176.379 176.117 0.045 0.000 1.195 165 I CA -0.357 60.971 61.300 0.046 0.000 1.001 165 I CB 2.095 40.125 38.000 0.049 0.000 1.244 165 I HN 2.065 nan 8.210 nan 0.000 0.437 166 G N 2.195 111.020 108.800 0.042 0.000 2.352 166 G HA2 0.359 4.319 3.960 0.000 0.000 0.324 166 G HA3 0.359 4.319 3.960 0.000 0.000 0.324 166 G C -0.723 174.199 174.900 0.036 0.000 1.249 166 G CA -0.358 44.766 45.100 0.040 0.000 1.053 166 G HN 1.516 nan 8.290 nan 0.000 0.492 167 A N -0.211 122.629 122.820 0.033 0.000 2.454 167 A HA 0.669 4.989 4.320 0.000 0.000 0.260 167 A C 1.428 179.029 177.584 0.028 0.000 1.106 167 A CA 1.380 53.434 52.037 0.029 0.000 0.780 167 A CB -0.359 18.657 19.000 0.027 0.000 1.044 167 A HN 1.922 nan 8.150 nan 0.000 0.498 168 R N 0.936 121.452 120.500 0.027 0.000 3.994 168 R HA -0.244 4.096 4.340 0.000 0.000 0.403 168 R C 1.584 177.902 176.300 0.029 0.000 1.126 168 R CA 1.144 57.260 56.100 0.026 0.000 1.143 168 R CB -2.634 27.679 30.300 0.022 0.000 1.695 168 R HN 1.136 nan 8.270 nan 0.000 0.555 169 S N 0.340 116.060 115.700 0.033 0.000 2.407 169 S HA -0.336 4.134 4.470 0.000 0.000 0.235 169 S C 1.760 176.387 174.600 0.044 0.000 1.036 169 S CA 1.586 59.808 58.200 0.038 0.000 1.013 169 S CB -0.128 63.096 63.200 0.040 0.000 0.820 169 S HN 0.432 nan 8.310 nan 0.000 0.476 170 Q N 2.198 122.023 119.800 0.041 0.000 2.234 170 Q HA 0.028 4.368 4.340 0.000 0.000 0.206 170 Q C 1.972 178.004 176.000 0.053 0.000 0.980 170 Q CA 1.806 57.636 55.803 0.045 0.000 0.869 170 Q CB -1.356 27.405 28.738 0.039 0.000 0.912 170 Q HN 0.644 nan 8.270 nan 0.000 0.436 171 G N -0.025 108.803 108.800 0.046 0.000 2.552 171 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 171 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 171 G C 1.467 176.413 174.900 0.077 0.000 1.240 171 G CA 1.348 46.478 45.100 0.050 0.000 0.796 171 G HN 0.551 nan 8.290 nan 0.000 0.568 172 A N 0.401 123.259 122.820 0.063 0.000 1.978 172 A HA -0.060 4.260 4.320 0.000 0.000 0.220 172 A C 2.230 179.912 177.584 0.164 0.000 1.170 172 A CA 2.263 54.358 52.037 0.097 0.000 0.636 172 A CB -0.428 18.602 19.000 0.050 0.000 0.810 172 A HN 0.440 nan 8.150 nan 0.000 0.448 173 K N -1.046 119.420 120.400 0.111 0.000 2.097 173 K HA -0.112 4.208 4.320 0.000 0.000 0.206 173 K C 1.899 178.559 176.600 0.099 0.000 1.049 173 K CA 1.758 58.105 56.287 0.101 0.000 0.933 173 K CB -0.213 32.330 32.500 0.072 0.000 0.717 173 K HN 0.447 nan 8.250 nan 0.000 0.442 174 T N -0.127 114.487 114.554 0.101 0.000 2.857 174 T HA -0.131 4.219 4.350 0.000 0.000 0.266 174 T C 1.286 176.041 174.700 0.091 0.000 1.048 174 T CA 1.067 63.215 62.100 0.081 0.000 1.139 174 T CB -0.335 68.576 68.868 0.072 0.000 0.874 174 T HN 0.356 nan 8.240 nan 0.000 0.455 175 Y N 2.049 122.361 120.300 0.020 0.000 2.070 175 Y HA -0.132 4.418 4.550 0.000 0.000 0.280 175 Y C 1.974 177.885 175.900 0.018 0.000 1.148 175 Y CA 1.281 59.392 58.100 0.017 0.000 1.125 175 Y CB -0.635 37.835 38.460 0.017 0.000 0.975 175 Y HN 0.087 nan 8.280 nan 0.000 0.492 176 L N 0.358 121.600 121.223 0.032 0.000 2.012 176 L HA -0.258 4.083 4.340 0.000 0.000 0.210 176 L C 2.549 179.357 176.870 -0.103 0.000 1.073 176 L CA 2.063 56.863 54.840 -0.066 0.000 0.748 176 L CB -0.688 41.435 42.059 0.107 0.000 0.891 176 L HN 0.340 nan 8.230 nan 0.000 0.431 177 E N -0.484 119.698 120.200 -0.031 0.000 2.331 177 E HA -0.228 4.122 4.350 0.000 0.000 0.199 177 E C 2.286 178.844 176.600 -0.069 0.000 1.008 177 E CA 0.605 56.991 56.400 -0.023 0.000 0.843 177 E CB 0.204 29.911 29.700 0.012 0.000 0.761 177 E HN 0.188 nan 8.360 nan 0.000 0.507 178 R N -0.615 119.807 120.500 -0.130 0.000 2.087 178 R HA 0.056 4.396 4.340 0.000 0.000 0.213 178 R C 1.830 178.005 176.300 -0.208 0.000 1.137 178 R CA 1.356 57.368 56.100 -0.147 0.000 1.022 178 R CB -0.492 29.724 30.300 -0.141 0.000 0.920 178 R HN 0.082 nan 8.270 nan 0.000 0.451 179 T N 2.633 116.970 114.554 -0.361 0.000 3.098 179 T HA -0.049 4.301 4.350 0.000 0.000 0.266 179 T C 1.081 175.655 174.700 -0.210 0.000 1.145 179 T CA -0.071 61.816 62.100 -0.354 0.000 1.092 179 T CB -0.364 68.122 68.868 -0.637 0.000 0.908 179 T HN -0.002 nan 8.240 nan 0.000 0.526 184 G N 2.305 111.151 108.800 0.077 0.000 2.184 184 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 184 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 184 G C 0.228 175.099 174.900 -0.049 0.000 0.975 184 G CA 0.465 45.595 45.100 0.050 0.000 0.642 184 G HN 0.620 nan 8.290 nan 0.000 0.536 185 N N 0.352 118.974 118.700 -0.129 0.000 2.727 185 N HA 0.368 5.108 4.740 0.000 0.000 0.252 185 N C -0.898 174.477 175.510 -0.224 0.000 1.283 185 N CA -1.359 51.607 53.050 -0.141 0.000 0.782 185 N CB 1.393 39.841 38.487 -0.065 0.000 1.199 185 N HN 0.031 nan 8.380 nan 0.000 0.520 186 P HA -0.179 nan 4.420 nan 0.000 0.215 186 P C 0.408 177.650 177.300 -0.096 0.000 1.157 186 P CA 1.279 64.171 63.100 -0.347 0.000 0.874 186 P CB 0.379 31.879 31.700 -0.334 0.000 0.790 187 D N -0.309 120.082 120.400 -0.015 0.000 2.182 187 D HA -0.155 4.485 4.640 0.000 0.000 0.201 187 D C 1.986 178.353 176.300 0.113 0.000 0.986 187 D CA 0.989 55.064 54.000 0.124 0.000 0.847 187 D CB -0.128 40.718 40.800 0.078 0.000 0.942 187 D HN 0.237 nan 8.370 nan 0.000 0.467 188 E N 0.863 121.079 120.200 0.026 0.000 2.046 188 E HA -0.057 4.293 4.350 0.000 0.000 0.190 188 E C 2.440 179.058 176.600 0.029 0.000 0.982 188 E CA 0.009 56.426 56.400 0.029 0.000 0.800 188 E CB -0.468 29.233 29.700 0.001 0.000 0.756 188 E HN 0.307 nan 8.360 nan 0.000 0.449 189 L N 0.730 121.949 121.223 -0.006 0.000 2.013 189 L HA -0.220 4.120 4.340 0.000 0.000 0.212 189 L C 2.464 179.335 176.870 0.002 0.000 1.073 189 L CA 1.152 55.992 54.840 0.001 0.000 0.753 189 L CB -0.280 41.766 42.059 -0.022 0.000 0.890 189 L HN 0.141 nan 8.230 nan 0.000 0.432 190 I N -0.410 120.142 120.570 -0.030 0.000 2.208 190 I HA -0.357 3.813 4.170 0.000 0.000 0.245 190 I C 2.502 178.581 176.117 -0.065 0.000 1.097 190 I CA 1.392 62.620 61.300 -0.121 0.000 1.363 190 I CB -0.294 37.506 38.000 -0.332 0.000 1.051 190 I HN 0.221 nan 8.210 nan 0.000 0.413 191 K N 0.727 121.168 120.400 0.068 0.000 2.097 191 K HA -0.148 4.172 4.320 0.000 0.000 0.206 191 K C 2.225 178.866 176.600 0.068 0.000 1.049 191 K CA 1.455 57.812 56.287 0.116 0.000 0.933 191 K CB -0.211 32.372 32.500 0.138 0.000 0.717 191 K HN 0.334 nan 8.250 nan 0.000 0.442 192 A N 0.876 123.740 122.820 0.074 0.000 1.969 192 A HA -0.051 4.269 4.320 0.000 0.000 0.218 192 A C 2.336 179.989 177.584 0.115 0.000 1.169 192 A CA 1.728 53.840 52.037 0.125 0.000 0.635 192 A CB -0.881 18.192 19.000 0.120 0.000 0.810 192 A HN 0.422 nan 8.150 nan 0.000 0.445 193 G N -0.491 108.339 108.800 0.051 0.000 2.402 193 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 193 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 193 G C 1.445 176.333 174.900 -0.020 0.000 1.162 193 G CA 1.263 46.378 45.100 0.026 0.000 0.777 193 G HN 0.322 nan 8.290 nan 0.000 0.539 194 V N 0.610 120.500 119.914 -0.040 0.000 2.548 194 V HA -0.060 4.060 4.120 0.000 0.000 0.249 194 V C 2.291 178.326 176.094 -0.098 0.000 1.055 194 V CA 1.773 64.040 62.300 -0.055 0.000 1.065 194 V CB -0.251 31.558 31.823 -0.023 0.000 0.681 194 V HN 0.521 nan 8.190 nan 0.000 0.462 195 E N -0.280 119.852 120.200 -0.113 0.000 2.512 195 E HA 0.046 4.396 4.350 0.000 0.000 0.195 195 E C 1.723 177.908 176.600 -0.692 0.000 1.083 195 E CA 0.642 56.895 56.400 -0.245 0.000 0.873 195 E CB 0.102 29.747 29.700 -0.092 0.000 0.897 195 E HN 0.618 nan 8.360 nan 0.000 0.514 196 A N 0.354 122.881 122.820 -0.490 0.000 1.988 196 A HA 0.140 4.460 4.320 0.000 0.000 0.201 196 A C 1.828 179.270 177.584 -0.236 0.000 1.410 196 A CA -0.246 51.465 52.037 -0.543 0.000 0.832 196 A CB -0.250 18.744 19.000 -0.009 0.000 0.981 196 A HN 0.358 nan 8.150 nan 0.000 0.492 197 I N 1.347 121.840 120.570 -0.127 0.000 2.454 197 I HA -0.232 3.938 4.170 0.000 0.000 0.254 197 I C 2.327 178.397 176.117 -0.079 0.000 1.156 197 I CA 1.909 63.169 61.300 -0.067 0.000 1.433 197 I CB 0.119 38.095 38.000 -0.041 0.000 1.082 197 I HN 0.434 nan 8.210 nan 0.000 0.432 198 S N -0.480 115.148 115.700 -0.121 0.000 2.453 198 S HA -0.199 4.271 4.470 0.000 0.000 0.231 198 S C 1.790 176.331 174.600 -0.097 0.000 1.005 198 S CA 0.547 58.688 58.200 -0.098 0.000 0.949 198 S CB -0.326 62.810 63.200 -0.107 0.000 0.774 198 S HN 0.438 nan 8.310 nan 0.000 0.510 199 Q N 1.310 121.023 119.800 -0.144 0.000 2.541 199 Q HA 0.231 4.571 4.340 0.000 0.000 0.215 199 Q C 0.905 176.885 176.000 -0.033 0.000 0.977 199 Q CA 0.542 56.288 55.803 -0.095 0.000 0.934 199 Q CB -0.284 28.385 28.738 -0.116 0.000 0.988 199 Q HN 0.566 nan 8.270 nan 0.000 0.521 200 S N -1.171 114.511 115.700 -0.029 0.000 2.730 200 S HA 0.300 4.770 4.470 0.000 0.000 0.244 200 S C 0.068 174.667 174.600 -0.001 0.000 1.022 200 S CA -0.337 57.861 58.200 -0.004 0.000 1.014 200 S CB 0.497 63.700 63.200 0.006 0.000 0.963 200 S HN 0.195 nan 8.310 nan 0.000 0.540 201 L N 0.962 122.180 121.223 -0.009 0.000 2.490 201 L HA 0.516 4.856 4.340 0.000 0.000 0.245 201 L C 1.436 178.309 176.870 0.004 0.000 1.185 201 L CA -0.146 54.693 54.840 -0.002 0.000 0.813 201 L CB 0.392 42.445 42.059 -0.009 0.000 1.233 201 L HN 0.192 nan 8.230 nan 0.000 0.489 202 R N -1.117 119.387 120.500 0.008 0.000 1.927 202 R HA -0.102 4.238 4.340 0.000 0.000 0.029 202 R C 0.921 177.229 176.300 0.013 0.000 0.821 202 R CA 0.588 56.694 56.100 0.010 0.000 3.429 202 R CB -0.714 29.594 30.300 0.012 0.000 0.847 202 R HN 0.753 nan 8.270 nan 0.000 0.568 203 D N 0.691 121.102 120.400 0.017 0.000 2.087 203 D HA -0.098 4.542 4.640 0.000 0.000 0.210 203 D C 0.435 176.748 176.300 0.022 0.000 0.973 203 D CA 1.878 55.891 54.000 0.021 0.000 0.882 203 D CB 0.154 40.972 40.800 0.029 0.000 1.019 203 D HN 0.466 nan 8.370 nan 0.000 0.450 211 S N 4.106 119.799 115.700 -0.012 0.000 2.619 211 S HA 0.899 5.370 4.470 0.000 0.000 0.280 211 S C -1.347 173.242 174.600 -0.018 0.000 1.150 211 S CA -0.413 57.788 58.200 0.001 0.000 0.978 211 S CB 0.762 63.973 63.200 0.017 0.000 1.041 211 S HN 0.560 nan 8.310 nan 0.000 0.485 212 I N 3.051 123.607 120.570 -0.024 0.000 2.730 212 I HA 0.791 4.961 4.170 0.000 0.000 0.298 212 I C -0.341 175.698 176.117 -0.131 0.000 1.089 212 I CA -0.903 60.356 61.300 -0.069 0.000 1.041 212 I CB 2.261 40.194 38.000 -0.112 0.000 1.235 212 I HN 0.759 nan 8.210 nan 0.000 0.423 213 A N 6.023 128.718 122.820 -0.209 0.000 2.475 213 A HA 0.906 5.226 4.320 0.000 0.000 0.301 213 A C -1.454 175.878 177.584 -0.419 0.000 1.059 213 A CA -0.494 51.273 52.037 -0.451 0.000 0.710 213 A CB 2.017 20.685 19.000 -0.552 0.000 1.288 213 A HN 0.722 nan 8.150 nan 0.000 0.408 214 I N 1.114 121.370 120.570 -0.525 0.000 2.894 214 I HA 0.790 4.960 4.170 0.000 0.000 0.302 214 I C -1.691 174.264 176.117 -0.270 0.000 1.188 214 I CA -0.959 60.179 61.300 -0.270 0.000 1.014 214 I CB 2.176 40.147 38.000 -0.048 0.000 1.242 214 I HN 0.716 nan 8.210 nan 0.000 0.430 215 V N 5.322 125.200 119.914 -0.061 0.000 3.087 215 V HA 1.029 5.149 4.120 0.000 0.000 0.306 215 V C -0.655 175.401 176.094 -0.065 0.000 1.187 215 V CA 0.488 62.795 62.300 0.012 0.000 0.999 215 V CB 1.879 33.816 31.823 0.190 0.000 1.049 215 V HN 1.081 nan 8.190 nan 0.000 0.431 216 G N 3.118 111.763 108.800 -0.258 0.000 2.441 216 G HA2 0.281 4.241 3.960 0.000 0.000 0.294 216 G HA3 0.281 4.241 3.960 0.000 0.000 0.294 216 G C -0.051 174.192 174.900 -1.095 0.000 1.393 216 G CA 0.071 44.685 45.100 -0.810 0.000 0.796 216 G HN 0.956 nan 8.290 nan 0.000 0.494 217 K N -1.085 118.342 120.400 -1.623 0.000 2.128 217 K HA -0.237 4.083 4.320 0.000 0.000 0.220 217 K C 0.285 176.612 176.600 -0.456 0.000 1.049 217 K CA 2.554 58.170 56.287 -1.118 0.000 0.948 217 K CB -0.023 32.153 32.500 -0.540 0.000 0.742 217 K HN 0.333 nan 8.250 nan 0.000 0.465 218 D N -0.595 119.609 120.400 -0.327 0.000 2.895 218 D HA 0.160 4.800 4.640 0.000 0.000 0.350 218 D C -1.370 174.882 176.300 -0.079 0.000 1.389 218 D CA 0.054 53.978 54.000 -0.126 0.000 0.812 218 D CB 1.395 42.162 40.800 -0.054 0.000 1.164 218 D HN 0.011 nan 8.370 nan 0.000 0.455 219 T N 1.925 116.407 114.554 -0.120 0.000 3.008 219 T HA 0.315 4.665 4.350 0.000 0.000 0.328 219 T C -2.755 171.945 174.700 0.001 0.000 1.020 219 T CA -1.279 60.801 62.100 -0.034 0.000 1.043 219 T CB 2.471 71.335 68.868 -0.006 0.000 1.010 219 T HN -0.082 nan 8.240 nan 0.000 0.466 220 P HA 0.130 nan 4.420 nan 0.000 0.271 220 P C 0.112 177.474 177.300 0.104 0.000 1.220 220 P CA -0.546 62.611 63.100 0.093 0.000 0.768 220 P CB 0.411 32.161 31.700 0.084 0.000 0.848 221 F N 4.592 124.539 119.950 -0.005 0.000 2.460 221 F HA -0.056 4.471 4.527 0.000 0.000 0.413 221 F C 0.278 176.026 175.800 -0.086 0.000 0.967 221 F CA 1.313 59.288 58.000 -0.042 0.000 1.122 221 F CB -0.132 38.842 39.000 -0.045 0.000 0.927 221 F HN 0.370 nan 8.300 nan 0.000 0.527 222 T N 5.903 120.147 114.554 -0.516 0.000 2.903 222 T HA 0.709 5.059 4.350 0.000 0.000 0.299 222 T C -0.615 173.617 174.700 -0.779 0.000 1.093 222 T CA -1.115 60.701 62.100 -0.473 0.000 1.002 222 T CB 1.871 70.487 68.868 -0.419 0.000 1.127 222 T HN 0.432 nan 8.240 nan 0.000 0.488 223 I N 2.012 122.244 120.570 -0.564 0.000 2.378 223 I HA 0.386 4.556 4.170 0.000 0.000 0.291 223 I C -1.253 174.597 176.117 -0.446 0.000 0.992 223 I CA -0.976 60.047 61.300 -0.462 0.000 1.154 223 I CB 1.367 39.281 38.000 -0.143 0.000 1.315 223 I HN 0.654 nan 8.210 nan 0.000 0.448 224 Y N 3.475 123.733 120.300 -0.070 0.000 2.328 224 Y HA 0.494 5.044 4.550 0.000 0.000 0.337 224 Y C -0.041 175.844 175.900 -0.026 0.000 0.966 224 Y CA -0.978 57.101 58.100 -0.036 0.000 1.136 224 Y CB 1.181 39.619 38.460 -0.037 0.000 1.170 224 Y HN 0.441 nan 8.280 nan 0.000 0.470 225 D N 1.219 121.712 120.400 0.155 0.000 2.732 225 D HA 0.526 5.166 4.640 0.000 0.000 0.229 225 D C 0.462 176.802 176.300 0.067 0.000 1.152 225 D CA 0.394 54.443 54.000 0.081 0.000 0.854 225 D CB 2.590 43.423 40.800 0.055 0.000 1.590 225 D HN 0.724 nan 8.370 nan 0.000 0.468 226 G N 2.415 111.233 108.800 0.031 0.000 2.539 226 G HA2 -0.343 3.617 3.960 0.000 0.000 0.256 226 G HA3 -0.343 3.617 3.960 0.000 0.000 0.256 226 G C 0.971 175.883 174.900 0.021 0.000 1.233 226 G CA 0.791 45.900 45.100 0.014 0.000 0.936 226 G HN 0.509 nan 8.290 nan 0.000 0.571 227 E N 0.007 120.214 120.200 0.012 0.000 2.208 227 E HA -0.054 4.296 4.350 0.000 0.000 0.202 227 E C 2.666 179.267 176.600 0.003 0.000 1.014 227 E CA 2.888 59.289 56.400 0.002 0.000 0.819 227 E CB -0.979 28.719 29.700 -0.002 0.000 0.735 227 E HN 1.586 nan 8.360 nan 0.000 0.469 228 A N 0.708 123.541 122.820 0.022 0.000 2.178 228 A HA -0.023 4.297 4.320 0.000 0.000 0.218 228 A C 2.111 179.713 177.584 0.030 0.000 1.157 228 A CA 1.443 53.480 52.037 0.001 0.000 0.689 228 A CB -0.435 18.605 19.000 0.067 0.000 0.787 228 A HN 0.364 nan 8.150 nan 0.000 0.465 229 V N -5.279 114.690 119.914 0.092 0.000 3.477 229 V HA 0.549 4.669 4.120 0.000 0.000 0.297 229 V C 1.855 178.055 176.094 0.176 0.000 1.433 229 V CA 0.615 63.042 62.300 0.211 0.000 1.052 229 V CB -0.581 31.317 31.823 0.126 0.000 0.895 229 V HN 0.353 nan 8.190 nan 0.000 0.438 230 A N 2.677 125.527 122.820 0.051 0.000 1.917 230 A HA -0.213 4.107 4.320 0.000 0.000 0.219 230 A C 2.041 179.599 177.584 -0.043 0.000 1.182 230 A CA 2.301 54.338 52.037 0.000 0.000 0.633 230 A CB -0.580 18.403 19.000 -0.028 0.000 0.819 230 A HN 0.695 nan 8.150 nan 0.000 0.448 231 K N -0.822 119.493 120.400 -0.141 0.000 2.665 231 K HA -0.064 4.256 4.320 0.000 0.000 0.196 231 K C -0.100 176.202 176.600 -0.496 0.000 1.021 231 K CA 0.913 57.006 56.287 -0.323 0.000 1.066 231 K CB -0.665 31.570 32.500 -0.443 0.000 0.849 231 K HN 0.664 nan 8.250 nan 0.000 0.500 232 Y N -0.382 119.886 120.300 -0.053 0.000 2.540 232 Y HA 0.364 4.914 4.550 0.000 0.000 0.257 232 Y C 0.966 176.842 175.900 -0.040 0.000 1.090 232 Y CA -0.771 57.303 58.100 -0.045 0.000 1.242 232 Y CB 0.628 39.063 38.460 -0.042 0.000 1.325 232 Y HN -0.124 nan 8.280 nan 0.000 0.544 233 I N 0.000 120.619 120.570 0.081 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.321 61.300 0.035 0.000 1.566 233 I CB 0.000 38.008 38.000 0.012 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494