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 1yuh_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQFQQSGAE LVKPGASVKL ScKASGYTFT SYLMHWIKQR PGRGLEWIGR DATA SEQUENCE IDPNNVVTKF NEKFKSKATL TVDKPSSTAY MELSSLTSED SAVYYcARYA DATA SEQUENCE YCRPMDYWGQ GTTVTVSSAA TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGALSSGVHT FPAVLQSDLY TLSSSVTVPA STWPSGTVTc DATA SEQUENCE NVAHPASSTA VDKKIVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.987 176.000 -0.022 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 1 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 2 V N 1.255 121.122 119.914 -0.079 0.000 2.452 2 V HA 0.471 4.590 4.120 -0.000 0.000 0.286 2 V C -0.122 175.863 176.094 -0.181 0.000 0.995 2 V CA 0.127 62.346 62.300 -0.135 0.000 1.116 2 V CB -0.050 31.543 31.823 -0.383 0.000 0.954 2 V HN 0.484 nan 8.190 nan 0.000 0.473 3 Q N 3.616 123.422 119.800 0.010 0.000 2.456 3 Q HA 0.544 4.884 4.340 -0.000 0.000 0.284 3 Q C -1.951 174.201 176.000 0.253 0.000 1.061 3 Q CA -0.713 55.141 55.803 0.085 0.000 0.799 3 Q CB 2.659 31.430 28.738 0.054 0.000 1.445 3 Q HN 0.793 nan 8.270 nan 0.000 0.411 4 F N 2.268 122.246 119.950 0.046 0.000 2.564 4 F HA 0.272 4.799 4.527 -0.000 0.000 0.361 4 F C -0.353 175.506 175.800 0.097 0.000 1.161 4 F CA -0.392 57.667 58.000 0.099 0.000 1.198 4 F CB 1.153 40.216 39.000 0.105 0.000 1.424 4 F HN 0.310 nan 8.300 nan 0.000 0.517 5 Q N 2.777 122.642 119.800 0.108 0.000 2.641 5 Q HA 0.148 4.488 4.340 -0.000 0.000 0.225 5 Q C -0.063 175.989 176.000 0.087 0.000 1.309 5 Q CA 0.086 55.943 55.803 0.090 0.000 0.935 5 Q CB 0.089 28.855 28.738 0.046 0.000 1.557 5 Q HN 0.401 nan 8.270 nan 0.000 0.563 6 Q N 0.529 120.424 119.800 0.158 0.000 2.259 6 Q HA 0.187 4.527 4.340 -0.000 0.000 0.246 6 Q C 0.549 176.630 176.000 0.135 0.000 0.920 6 Q CA -0.081 55.829 55.803 0.178 0.000 0.895 6 Q CB 1.892 30.785 28.738 0.257 0.000 1.220 6 Q HN 0.610 nan 8.270 nan 0.000 0.439 7 S N 1.219 116.995 115.700 0.126 0.000 2.412 7 S HA 0.114 4.584 4.470 -0.000 0.000 0.199 7 S C 0.779 175.428 174.600 0.082 0.000 1.099 7 S CA 1.468 59.724 58.200 0.093 0.000 1.243 7 S CB -0.043 63.208 63.200 0.086 0.000 0.996 7 S HN 0.853 nan 8.310 nan 0.000 0.402 8 G N -0.043 108.803 108.800 0.077 0.000 3.019 8 G HA2 0.524 4.483 3.960 -0.000 0.000 0.125 8 G HA3 0.524 4.483 3.960 -0.000 0.000 0.125 8 G C -0.631 174.301 174.900 0.055 0.000 1.193 8 G CA 0.228 45.363 45.100 0.059 0.000 1.432 8 G HN 0.922 nan 8.290 nan 0.000 0.687 9 A N -0.384 122.464 122.820 0.046 0.000 2.264 9 A HA 0.808 5.128 4.320 -0.000 0.000 0.304 9 A C -0.579 177.040 177.584 0.058 0.000 1.100 9 A CA -0.155 51.911 52.037 0.049 0.000 0.839 9 A CB 1.097 20.119 19.000 0.036 0.000 1.121 9 A HN 0.338 nan 8.150 nan 0.000 0.496 10 E N 0.244 120.485 120.200 0.069 0.000 2.313 10 E HA 0.246 4.596 4.350 -0.000 0.000 0.280 10 E C -2.098 174.553 176.600 0.085 0.000 0.898 10 E CA -0.513 55.929 56.400 0.070 0.000 0.803 10 E CB 1.786 31.527 29.700 0.067 0.000 1.286 10 E HN 0.447 nan 8.360 nan 0.000 0.401 11 L N 4.628 125.902 121.223 0.085 0.000 2.287 11 L HA 0.310 4.650 4.340 -0.000 0.000 0.280 11 L C -0.814 176.108 176.870 0.088 0.000 1.055 11 L CA -0.557 54.353 54.840 0.117 0.000 0.863 11 L CB 1.065 43.210 42.059 0.143 0.000 1.245 11 L HN 0.288 nan 8.230 nan 0.000 0.432 12 V N 5.422 125.380 119.914 0.074 0.000 2.546 12 V HA 0.408 4.528 4.120 -0.000 0.000 0.284 12 V C 0.059 176.171 176.094 0.030 0.000 1.050 12 V CA -0.568 61.755 62.300 0.039 0.000 0.981 12 V CB 1.359 33.194 31.823 0.020 0.000 0.990 12 V HN 0.742 nan 8.190 nan 0.000 0.474 13 K N 7.212 127.621 120.400 0.015 0.000 2.201 13 K HA 0.482 4.802 4.320 -0.000 0.000 0.278 13 K C -2.593 174.001 176.600 -0.009 0.000 1.027 13 K CA -2.024 54.264 56.287 0.002 0.000 0.909 13 K CB 1.201 33.701 32.500 0.001 0.000 1.062 13 K HN 0.433 nan 8.250 nan 0.000 0.465 14 P HA -0.121 nan 4.420 nan 0.000 0.257 14 P C 0.574 177.863 177.300 -0.018 0.000 1.162 14 P CA 1.452 64.540 63.100 -0.019 0.000 0.762 14 P CB 0.440 32.124 31.700 -0.027 0.000 0.753 15 G N 3.291 112.080 108.800 -0.018 0.000 2.579 15 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.222 15 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.222 15 G C 0.479 175.367 174.900 -0.021 0.000 1.201 15 G CA -0.022 45.066 45.100 -0.020 0.000 0.710 15 G HN 0.844 nan 8.290 nan 0.000 0.516 16 A N 1.104 123.914 122.820 -0.017 0.000 2.489 16 A HA 0.588 4.908 4.320 -0.000 0.000 0.289 16 A C 0.710 178.279 177.584 -0.025 0.000 1.216 16 A CA 1.158 53.185 52.037 -0.017 0.000 0.883 16 A CB -0.015 18.980 19.000 -0.009 0.000 1.110 16 A HN 1.076 nan 8.150 nan 0.000 0.523 17 S N 2.407 118.087 115.700 -0.032 0.000 2.485 17 S HA 0.342 4.812 4.470 -0.000 0.000 0.312 17 S C 0.522 175.088 174.600 -0.056 0.000 1.102 17 S CA -0.440 57.730 58.200 -0.049 0.000 1.066 17 S CB -0.008 63.162 63.200 -0.049 0.000 1.102 17 S HN 0.950 nan 8.310 nan 0.000 0.519 18 V N 1.677 121.551 119.914 -0.067 0.000 2.924 18 V HA 0.508 4.628 4.120 -0.000 0.000 0.305 18 V C 0.117 176.159 176.094 -0.086 0.000 1.073 18 V CA -0.671 61.590 62.300 -0.065 0.000 1.098 18 V CB 0.612 32.399 31.823 -0.059 0.000 1.000 18 V HN 0.558 nan 8.190 nan 0.000 0.484 19 K N 3.584 123.960 120.400 -0.040 0.000 2.357 19 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 19 K C -0.788 175.826 176.600 0.024 0.000 1.069 19 K CA -0.378 55.905 56.287 -0.007 0.000 0.994 19 K CB 0.271 32.799 32.500 0.046 0.000 1.411 19 K HN 0.860 nan 8.250 nan 0.000 0.450 20 L N 2.547 123.723 121.223 -0.078 0.000 2.473 20 L HA 0.301 4.641 4.340 -0.000 0.000 0.268 20 L C -0.476 176.385 176.870 -0.015 0.000 1.215 20 L CA 0.746 55.550 54.840 -0.060 0.000 0.823 20 L CB 0.714 42.664 42.059 -0.182 0.000 1.099 20 L HN 0.884 nan 8.230 nan 0.000 0.483 21 S N 1.370 117.088 115.700 0.031 0.000 2.592 21 S HA 0.524 4.994 4.470 -0.000 0.000 0.275 21 S C -0.931 173.687 174.600 0.031 0.000 1.169 21 S CA -1.079 57.054 58.200 -0.112 0.000 0.958 21 S CB 0.689 63.689 63.200 -0.334 0.000 1.095 21 S HN 0.825 nan 8.310 nan 0.000 0.471 22 c N 1.318 119.954 118.600 0.061 0.000 2.396 22 c HA 0.823 5.393 4.570 -0.000 0.000 0.321 22 c C -0.331 173.741 174.090 -0.029 0.000 1.233 22 c CA -0.799 55.562 56.329 0.055 0.000 1.440 22 c CB 0.511 43.086 42.510 0.109 0.000 2.110 22 c HN 1.098 nan 8.230 nan 0.000 0.473 23 K N 2.842 123.215 120.400 -0.045 0.000 2.183 23 K HA 0.685 5.005 4.320 -0.000 0.000 0.274 23 K C 0.057 176.607 176.600 -0.084 0.000 1.009 23 K CA -0.035 56.220 56.287 -0.054 0.000 0.888 23 K CB 1.305 33.775 32.500 -0.050 0.000 1.078 23 K HN 1.023 nan 8.250 nan 0.000 0.459 24 A N 2.406 125.209 122.820 -0.029 0.000 2.282 24 A HA 0.611 4.931 4.320 -0.000 0.000 0.319 24 A C -0.853 176.780 177.584 0.082 0.000 1.121 24 A CA -0.514 51.507 52.037 -0.027 0.000 0.836 24 A CB 1.436 20.529 19.000 0.156 0.000 1.146 24 A HN 0.603 nan 8.150 nan 0.000 0.494 25 S N -1.214 114.589 115.700 0.171 0.000 2.584 25 S HA 0.569 5.039 4.470 -0.000 0.000 0.280 25 S C 0.102 174.836 174.600 0.222 0.000 1.162 25 S CA 0.333 58.633 58.200 0.168 0.000 0.951 25 S CB 1.175 64.417 63.200 0.070 0.000 1.108 25 S HN 2.387 nan 8.310 nan 0.000 0.464 26 G N 2.115 111.067 108.800 0.253 0.000 2.559 26 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.202 26 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.202 26 G C -0.576 174.518 174.900 0.324 0.000 0.992 26 G CA 0.347 45.581 45.100 0.225 0.000 0.764 26 G HN 1.244 nan 8.290 nan 0.000 0.525 27 Y N -0.603 119.779 120.300 0.137 0.000 2.889 27 Y HA 0.755 5.305 4.550 -0.000 0.000 0.317 27 Y C 0.249 176.244 175.900 0.159 0.000 1.414 27 Y CA -1.011 57.202 58.100 0.188 0.000 1.091 27 Y CB 0.261 38.921 38.460 0.335 0.000 1.358 27 Y HN 0.353 nan 8.280 nan 0.000 0.487 28 T N -0.201 114.446 114.554 0.155 0.000 3.176 28 T HA 0.136 4.486 4.350 -0.000 0.000 0.301 28 T C 0.649 175.243 174.700 -0.178 0.000 1.115 28 T CA -0.346 61.710 62.100 -0.073 0.000 1.027 28 T CB -0.917 67.863 68.868 -0.147 0.000 1.063 28 T HN 0.623 nan 8.240 nan 0.000 0.669 29 F N 3.846 123.479 119.950 -0.528 0.000 2.048 29 F HA -0.279 4.248 4.527 -0.000 0.000 0.296 29 F C 2.561 178.306 175.800 -0.092 0.000 1.109 29 F CA 2.700 60.410 58.000 -0.484 0.000 1.214 29 F CB -0.617 38.177 39.000 -0.344 0.000 0.963 29 F HN 0.616 nan 8.300 nan 0.000 0.491 30 T N -3.245 111.365 114.554 0.093 0.000 3.160 30 T HA -0.018 4.332 4.350 -0.000 0.000 0.257 30 T C 1.781 176.482 174.700 0.003 0.000 1.147 30 T CA 0.704 62.845 62.100 0.069 0.000 1.064 30 T CB -0.509 68.429 68.868 0.117 0.000 0.949 30 T HN 0.358 nan 8.240 nan 0.000 0.526 31 S N -0.550 115.106 115.700 -0.074 0.000 2.517 31 S HA 0.248 4.718 4.470 -0.000 0.000 0.214 31 S C -0.329 174.202 174.600 -0.116 0.000 0.991 31 S CA -0.728 57.383 58.200 -0.149 0.000 0.906 31 S CB -0.252 62.759 63.200 -0.315 0.000 0.789 31 S HN 0.446 nan 8.310 nan 0.000 0.513 32 Y N 1.667 122.049 120.300 0.137 0.000 2.377 32 Y HA 0.592 5.142 4.550 -0.000 0.000 0.339 32 Y C 0.184 176.126 175.900 0.070 0.000 1.011 32 Y CA -2.179 56.010 58.100 0.148 0.000 1.093 32 Y CB 0.865 39.476 38.460 0.253 0.000 1.201 32 Y HN 0.042 nan 8.280 nan 0.000 0.455 33 L N 4.232 125.595 121.223 0.234 0.000 2.452 33 L HA 0.243 4.583 4.340 -0.000 0.000 0.267 33 L C 0.016 176.906 176.870 0.033 0.000 1.188 33 L CA 0.141 55.004 54.840 0.038 0.000 0.821 33 L CB 0.275 42.162 42.059 -0.286 0.000 1.102 33 L HN 0.582 nan 8.230 nan 0.000 0.470 34 M N 2.801 122.441 119.600 0.066 0.000 2.243 34 M HA 0.353 4.833 4.480 -0.000 0.000 0.324 34 M C -0.396 176.059 176.300 0.258 0.000 1.031 34 M CA -0.295 55.072 55.300 0.111 0.000 0.949 34 M CB 1.402 34.062 32.600 0.100 0.000 1.615 34 M HN 0.538 nan 8.290 nan 0.000 0.430 35 H N 0.856 119.897 119.070 -0.048 0.000 2.670 35 H HA 0.478 5.034 4.556 -0.000 0.000 0.361 35 H C -1.484 173.753 175.328 -0.152 0.000 1.169 35 H CA -0.530 55.568 56.048 0.084 0.000 1.198 35 H CB 2.185 31.984 29.762 0.062 0.000 1.700 35 H HN 0.632 nan 8.280 nan 0.000 0.542 36 W N 1.849 123.318 121.300 0.282 0.000 2.839 36 W HA 0.417 5.077 4.660 -0.000 0.000 0.334 36 W C -1.166 175.462 176.519 0.183 0.000 1.064 36 W CA -0.429 57.041 57.345 0.209 0.000 1.236 36 W CB 1.191 30.700 29.460 0.081 0.000 1.405 36 W HN 0.265 nan 8.180 nan 0.000 0.478 37 I N 3.242 124.123 120.570 0.519 0.000 2.389 37 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 37 I C -0.034 176.256 176.117 0.289 0.000 0.999 37 I CA -0.922 60.643 61.300 0.441 0.000 1.129 37 I CB 1.487 39.861 38.000 0.624 0.000 1.288 37 I HN 0.182 nan 8.210 nan 0.000 0.444 38 K N 5.531 125.953 120.400 0.035 0.000 2.312 38 K HA 0.265 4.585 4.320 -0.000 0.000 0.287 38 K C -0.421 176.130 176.600 -0.081 0.000 1.062 38 K CA -0.405 55.744 56.287 -0.230 0.000 0.934 38 K CB 0.625 32.931 32.500 -0.322 0.000 1.027 38 K HN 0.524 nan 8.250 nan 0.000 0.478 39 Q N 4.802 124.493 119.800 -0.181 0.000 2.466 39 Q HA 0.150 4.490 4.340 -0.000 0.000 0.242 39 Q C -0.828 175.093 176.000 -0.131 0.000 1.046 39 Q CA -0.701 55.064 55.803 -0.063 0.000 0.841 39 Q CB 0.597 29.326 28.738 -0.014 0.000 1.193 39 Q HN 0.387 nan 8.270 nan 0.000 0.508 40 R N 3.776 124.243 120.500 -0.054 0.000 2.623 40 R HA 0.109 4.449 4.340 -0.000 0.000 0.271 40 R C -2.141 174.149 176.300 -0.017 0.000 1.043 40 R CA -1.770 54.313 56.100 -0.028 0.000 1.083 40 R CB 0.067 30.377 30.300 0.017 0.000 0.974 40 R HN 0.557 nan 8.270 nan 0.000 0.436 41 P HA 0.091 nan 4.420 nan 0.000 0.245 41 P C 0.286 177.589 177.300 0.005 0.000 1.670 41 P CA 0.567 63.664 63.100 -0.005 0.000 1.146 41 P CB -0.068 31.637 31.700 0.009 0.000 1.954 42 G N 0.619 109.422 108.800 0.006 0.000 2.205 42 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.180 42 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.180 42 G C 0.810 175.721 174.900 0.017 0.000 1.004 42 G CA -0.097 45.010 45.100 0.012 0.000 0.670 42 G HN 0.481 nan 8.290 nan 0.000 0.496 43 R N -0.333 120.181 120.500 0.023 0.000 5.072 43 R HA 0.319 4.659 4.340 -0.000 0.000 0.116 43 R C 1.005 177.328 176.300 0.038 0.000 1.152 43 R CA 0.692 56.808 56.100 0.028 0.000 0.887 43 R CB -0.290 30.026 30.300 0.026 0.000 1.367 43 R HN 0.472 nan 8.270 nan 0.000 0.403 44 G N 2.825 111.653 108.800 0.046 0.000 2.350 44 G HA2 0.392 4.352 3.960 -0.000 0.000 0.306 44 G HA3 0.392 4.352 3.960 -0.000 0.000 0.306 44 G C -0.215 174.733 174.900 0.080 0.000 1.094 44 G CA -0.449 44.687 45.100 0.061 0.000 0.953 44 G HN 0.149 nan 8.290 nan 0.000 0.420 45 L N 2.013 123.295 121.223 0.098 0.000 2.499 45 L HA 0.129 4.468 4.340 -0.000 0.000 0.273 45 L C 0.649 177.614 176.870 0.158 0.000 1.195 45 L CA 0.503 55.427 54.840 0.140 0.000 0.882 45 L CB 0.738 42.900 42.059 0.171 0.000 1.133 45 L HN 0.473 nan 8.230 nan 0.000 0.483 46 E N 3.206 123.504 120.200 0.164 0.000 2.145 46 E HA 0.073 4.423 4.350 -0.000 0.000 0.262 46 E C -1.189 175.536 176.600 0.209 0.000 0.883 46 E CA -0.780 55.722 56.400 0.170 0.000 0.748 46 E CB 1.177 30.949 29.700 0.119 0.000 1.140 46 E HN 0.404 nan 8.360 nan 0.000 0.417 47 W N 6.454 127.809 121.300 0.092 0.000 2.381 47 W HA 0.082 4.742 4.660 -0.000 0.000 0.321 47 W C -0.090 176.458 176.519 0.048 0.000 1.407 47 W CA 0.113 57.500 57.345 0.070 0.000 1.274 47 W CB 0.222 29.716 29.460 0.057 0.000 1.310 47 W HN 0.636 nan 8.180 nan 0.000 0.551 48 I N 4.605 124.838 120.570 -0.561 0.000 2.499 48 I HA 0.310 4.480 4.170 -0.000 0.000 0.243 48 I C 1.482 177.036 176.117 -0.939 0.000 1.085 48 I CA 0.823 61.721 61.300 -0.670 0.000 1.422 48 I CB -0.465 37.226 38.000 -0.514 0.000 1.165 48 I HN 0.502 nan 8.210 nan 0.000 0.440 49 G N 0.109 108.376 108.800 -0.888 0.000 2.649 49 G HA2 0.530 4.490 3.960 -0.000 0.000 0.290 49 G HA3 0.530 4.490 3.960 -0.000 0.000 0.290 49 G C -1.752 173.187 174.900 0.065 0.000 1.426 49 G CA -0.458 44.344 45.100 -0.497 0.000 0.794 49 G HN -0.133 nan 8.290 nan 0.000 0.483 50 R N 0.204 120.923 120.500 0.364 0.000 2.561 50 R HA 0.551 4.891 4.340 -0.000 0.000 0.297 50 R C -1.066 175.431 176.300 0.328 0.000 0.969 50 R CA -0.739 55.591 56.100 0.384 0.000 0.879 50 R CB 1.139 31.666 30.300 0.378 0.000 1.178 50 R HN 0.690 nan 8.270 nan 0.000 0.445 51 I N 0.877 121.635 120.570 0.312 0.000 2.389 51 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 51 I C -0.202 176.012 176.117 0.161 0.000 0.999 51 I CA -0.837 60.613 61.300 0.249 0.000 1.129 51 I CB 2.074 40.254 38.000 0.301 0.000 1.288 51 I HN 0.352 nan 8.210 nan 0.000 0.444 52 D N 8.221 128.694 120.400 0.122 0.000 2.396 52 D HA 0.269 4.909 4.640 -0.000 0.000 0.225 52 D C -1.935 174.422 176.300 0.096 0.000 1.121 52 D CA -1.686 52.362 54.000 0.080 0.000 0.853 52 D CB 2.056 42.892 40.800 0.061 0.000 1.043 52 D HN 0.323 nan 8.370 nan 0.000 0.500 53 P HA -0.065 nan 4.420 nan 0.000 0.228 53 P C 0.969 178.351 177.300 0.138 0.000 1.151 53 P CA 0.591 63.781 63.100 0.149 0.000 0.770 53 P CB 0.179 31.947 31.700 0.113 0.000 0.786 54 N N 0.647 119.401 118.700 0.090 0.000 2.149 54 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 54 N C 0.508 176.059 175.510 0.069 0.000 1.019 54 N CA 1.296 54.389 53.050 0.072 0.000 0.857 54 N CB -0.111 38.407 38.487 0.052 0.000 0.997 54 N HN 0.052 nan 8.380 nan 0.000 0.426 55 N N -1.820 116.924 118.700 0.073 0.000 2.542 55 N HA -0.031 4.709 4.740 -0.000 0.000 0.253 55 N C 0.165 175.716 175.510 0.069 0.000 1.461 55 N CA 0.274 53.363 53.050 0.064 0.000 1.115 55 N CB -0.208 38.305 38.487 0.044 0.000 1.439 55 N HN 0.000 nan 8.380 nan 0.000 0.533 56 V N -0.311 119.661 119.914 0.096 0.000 0.453 56 V HA -0.410 3.710 4.120 -0.000 0.000 0.091 56 V C 0.769 176.916 176.094 0.089 0.000 2.559 56 V CA 2.209 64.574 62.300 0.109 0.000 3.717 56 V CB -1.145 30.739 31.823 0.102 0.000 1.002 56 V HN 0.481 nan 8.190 nan 0.000 1.045 57 V N 1.810 121.754 119.914 0.050 0.000 4.952 57 V HA -0.226 3.894 4.120 -0.000 0.000 0.297 57 V C 0.847 176.961 176.094 0.034 0.000 1.173 57 V CA 1.816 64.131 62.300 0.025 0.000 1.236 57 V CB -0.838 31.003 31.823 0.030 0.000 1.123 57 V HN 0.951 nan 8.190 nan 0.000 0.416 58 T N 3.245 117.773 114.554 -0.044 0.000 3.378 58 T HA 0.366 4.716 4.350 -0.000 0.000 0.359 58 T C -0.228 174.328 174.700 -0.240 0.000 1.815 58 T CA -0.837 61.196 62.100 -0.111 0.000 1.509 58 T CB 0.191 68.913 68.868 -0.242 0.000 1.049 58 T HN 0.606 nan 8.240 nan 0.000 0.705 59 K N 2.546 122.968 120.400 0.037 0.000 2.336 59 K HA 0.267 4.587 4.320 -0.000 0.000 0.290 59 K C -0.321 176.490 176.600 0.352 0.000 1.067 59 K CA -0.342 56.043 56.287 0.163 0.000 0.962 59 K CB 0.154 32.819 32.500 0.274 0.000 1.008 59 K HN 0.307 nan 8.250 nan 0.000 0.467 60 F N 1.342 121.314 119.950 0.037 0.000 2.368 60 F HA 0.132 4.659 4.527 -0.000 0.000 0.308 60 F C 1.426 177.019 175.800 -0.345 0.000 1.198 60 F CA -1.389 56.512 58.000 -0.166 0.000 1.130 60 F CB 0.195 39.152 39.000 -0.072 0.000 1.300 60 F HN 0.468 nan 8.300 nan 0.000 0.537 61 N N 0.647 119.166 118.700 -0.301 0.000 2.445 61 N HA -0.030 4.710 4.740 -0.000 0.000 0.264 61 N C 0.833 176.374 175.510 0.052 0.000 1.227 61 N CA 0.006 52.952 53.050 -0.172 0.000 0.963 61 N CB 1.224 39.649 38.487 -0.104 0.000 1.188 61 N HN 0.556 nan 8.380 nan 0.000 0.491 62 E N 1.748 122.003 120.200 0.092 0.000 2.016 62 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 62 E C 1.254 177.859 176.600 0.008 0.000 0.985 62 E CA 1.637 58.079 56.400 0.070 0.000 0.802 62 E CB -0.160 29.583 29.700 0.072 0.000 0.762 62 E HN 0.611 nan 8.360 nan 0.000 0.448 63 K N -1.348 119.047 120.400 -0.009 0.000 2.574 63 K HA -0.078 4.242 4.320 -0.000 0.000 0.193 63 K C 0.464 176.765 176.600 -0.498 0.000 1.035 63 K CA 0.584 56.764 56.287 -0.178 0.000 0.982 63 K CB -0.065 32.360 32.500 -0.124 0.000 0.795 63 K HN 0.162 nan 8.250 nan 0.000 0.491 64 F N 0.208 120.092 119.950 -0.110 0.000 2.706 64 F HA 0.131 4.658 4.527 -0.000 0.000 0.313 64 F C 1.376 177.020 175.800 -0.261 0.000 1.096 64 F CA -0.244 57.647 58.000 -0.182 0.000 1.219 64 F CB 0.548 39.407 39.000 -0.234 0.000 1.051 64 F HN -0.051 nan 8.300 nan 0.000 0.568 65 K N -0.902 119.459 120.400 -0.065 0.000 2.442 65 K HA -0.077 4.243 4.320 -0.000 0.000 0.199 65 K C 1.109 177.699 176.600 -0.017 0.000 1.044 65 K CA 1.470 57.755 56.287 -0.003 0.000 0.941 65 K CB -0.167 32.460 32.500 0.211 0.000 0.759 65 K HN 0.089 nan 8.250 nan 0.000 0.472 66 S N -0.290 115.364 115.700 -0.076 0.000 2.668 66 S HA 0.303 4.773 4.470 -0.000 0.000 0.244 66 S C 0.107 174.646 174.600 -0.102 0.000 1.140 66 S CA -0.671 57.487 58.200 -0.070 0.000 1.134 66 S CB 0.358 63.523 63.200 -0.059 0.000 0.954 66 S HN 0.349 nan 8.310 nan 0.000 0.490 67 K N 0.646 120.982 120.400 -0.106 0.000 2.603 67 K HA 0.562 4.882 4.320 -0.000 0.000 0.205 67 K C 0.051 176.603 176.600 -0.079 0.000 1.500 67 K CA 0.700 56.951 56.287 -0.060 0.000 1.059 67 K CB 1.101 33.616 32.500 0.024 0.000 1.416 67 K HN 0.295 nan 8.250 nan 0.000 0.562 68 A N -0.320 122.396 122.820 -0.173 0.000 2.413 68 A HA 0.606 4.926 4.320 -0.000 0.000 0.307 68 A C -1.101 176.333 177.584 -0.250 0.000 1.087 68 A CA -0.475 51.414 52.037 -0.247 0.000 0.750 68 A CB 1.680 20.477 19.000 -0.338 0.000 1.296 68 A HN -0.004 nan 8.150 nan 0.000 0.423 69 T N 1.899 116.351 114.554 -0.169 0.000 2.801 69 T HA 0.480 4.830 4.350 -0.000 0.000 0.306 69 T C -1.004 173.664 174.700 -0.053 0.000 1.020 69 T CA -0.245 61.816 62.100 -0.065 0.000 0.948 69 T CB -0.738 68.123 68.868 -0.012 0.000 0.962 69 T HN 0.378 nan 8.240 nan 0.000 0.465 70 L N 5.830 127.065 121.223 0.021 0.000 2.401 70 L HA 0.314 4.654 4.340 -0.000 0.000 0.283 70 L C 0.912 177.892 176.870 0.183 0.000 1.151 70 L CA 0.342 55.228 54.840 0.078 0.000 0.942 70 L CB 0.337 42.502 42.059 0.177 0.000 1.283 70 L HN 0.591 nan 8.230 nan 0.000 0.442 71 T N 2.282 116.943 114.554 0.178 0.000 2.799 71 T HA 0.526 4.876 4.350 -0.000 0.000 0.286 71 T C -0.565 174.327 174.700 0.319 0.000 0.973 71 T CA -0.269 61.946 62.100 0.191 0.000 1.035 71 T CB 1.611 70.530 68.868 0.086 0.000 0.932 71 T HN 0.213 nan 8.240 nan 0.000 0.469 72 V N 3.250 123.325 119.914 0.267 0.000 2.656 72 V HA 0.623 4.743 4.120 -0.000 0.000 0.307 72 V C -1.462 174.796 176.094 0.273 0.000 1.051 72 V CA -0.747 61.766 62.300 0.355 0.000 0.893 72 V CB 2.167 34.192 31.823 0.337 0.000 0.999 72 V HN 0.879 nan 8.190 nan 0.000 0.426 73 D N 3.730 124.321 120.400 0.318 0.000 2.378 73 D HA 0.380 5.020 4.640 -0.000 0.000 0.265 73 D C 0.818 177.061 176.300 -0.095 0.000 1.229 73 D CA -0.456 53.622 54.000 0.130 0.000 0.914 73 D CB 1.433 42.310 40.800 0.128 0.000 1.140 73 D HN 0.645 nan 8.370 nan 0.000 0.516 74 K N 1.194 121.488 120.400 -0.177 0.000 2.280 74 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 74 K C -1.084 175.337 176.600 -0.298 0.000 1.047 74 K CA 0.671 56.670 56.287 -0.480 0.000 0.942 74 K CB -1.096 31.292 32.500 -0.187 0.000 0.739 74 K HN 0.274 nan 8.250 nan 0.000 0.457 75 P HA -0.194 nan 4.420 nan 0.000 0.219 75 P C 0.845 178.072 177.300 -0.121 0.000 1.145 75 P CA 1.490 64.523 63.100 -0.110 0.000 0.813 75 P CB 0.070 31.735 31.700 -0.058 0.000 0.771 76 S N -2.634 112.975 115.700 -0.151 0.000 2.701 76 S HA 0.143 4.613 4.470 -0.000 0.000 0.242 76 S C 0.371 174.816 174.600 -0.258 0.000 1.025 76 S CA -0.101 58.014 58.200 -0.140 0.000 1.016 76 S CB -0.642 62.527 63.200 -0.052 0.000 0.977 76 S HN -0.098 nan 8.310 nan 0.000 0.546 77 S N 2.077 117.473 115.700 -0.508 0.000 3.491 77 S HA -0.129 4.341 4.470 -0.000 0.000 0.371 77 S C -0.071 174.081 174.600 -0.746 0.000 0.980 77 S CA 1.169 58.690 58.200 -1.133 0.000 1.204 77 S CB -1.659 61.028 63.200 -0.855 0.000 0.915 77 S HN 0.700 nan 8.310 nan 0.000 0.482 78 T N 1.574 115.902 114.554 -0.378 0.000 2.779 78 T HA 0.683 5.033 4.350 -0.000 0.000 0.280 78 T C 0.134 174.873 174.700 0.066 0.000 0.987 78 T CA -0.083 61.956 62.100 -0.101 0.000 0.966 78 T CB 1.836 70.635 68.868 -0.115 0.000 0.933 78 T HN 0.499 nan 8.240 nan 0.000 0.442 79 A N 3.140 126.022 122.820 0.104 0.000 2.301 79 A HA 0.738 5.058 4.320 -0.000 0.000 0.312 79 A C -1.268 176.296 177.584 -0.034 0.000 1.182 79 A CA -0.587 51.605 52.037 0.258 0.000 0.826 79 A CB 0.247 19.500 19.000 0.423 0.000 1.134 79 A HN 0.806 nan 8.150 nan 0.000 0.501 80 Y N 0.839 121.301 120.300 0.270 0.000 2.393 80 Y HA 0.622 5.172 4.550 -0.000 0.000 0.341 80 Y C 0.095 175.948 175.900 -0.078 0.000 0.988 80 Y CA -0.615 57.546 58.100 0.101 0.000 1.078 80 Y CB 2.187 40.673 38.460 0.044 0.000 1.203 80 Y HN 0.652 nan 8.280 nan 0.000 0.453 81 M N 3.464 122.906 119.600 -0.264 0.000 2.151 81 M HA 0.329 4.809 4.480 -0.000 0.000 0.290 81 M C -1.496 174.558 176.300 -0.409 0.000 0.965 81 M CA -0.348 54.568 55.300 -0.641 0.000 0.930 81 M CB 1.409 33.032 32.600 -1.628 0.000 1.560 81 M HN 0.819 nan 8.290 nan 0.000 0.438 82 E N 5.402 125.437 120.200 -0.276 0.000 2.145 82 E HA 0.417 4.767 4.350 -0.000 0.000 0.270 82 E C -1.634 174.831 176.600 -0.225 0.000 0.906 82 E CA -0.570 55.705 56.400 -0.208 0.000 0.761 82 E CB 1.491 31.125 29.700 -0.110 0.000 1.116 82 E HN 0.748 nan 8.360 nan 0.000 0.408 83 L N 3.282 124.357 121.223 -0.246 0.000 2.319 83 L HA 0.231 4.571 4.340 -0.000 0.000 0.280 83 L C -0.203 176.594 176.870 -0.121 0.000 1.099 83 L CA -0.133 54.584 54.840 -0.205 0.000 0.828 83 L CB 1.371 43.265 42.059 -0.275 0.000 1.150 83 L HN 0.489 nan 8.230 nan 0.000 0.442 84 S N 1.159 116.806 115.700 -0.088 0.000 2.462 84 S HA 0.238 4.708 4.470 -0.000 0.000 0.294 84 S C 0.626 175.197 174.600 -0.049 0.000 1.144 84 S CA -0.629 57.532 58.200 -0.064 0.000 1.088 84 S CB 1.628 64.791 63.200 -0.060 0.000 1.009 84 S HN 0.731 nan 8.310 nan 0.000 0.484 85 S N 0.473 116.148 115.700 -0.042 0.000 3.319 85 S HA -0.189 4.281 4.470 -0.000 0.000 0.319 85 S C 0.517 175.099 174.600 -0.029 0.000 1.236 85 S CA 0.867 59.047 58.200 -0.034 0.000 0.964 85 S CB -2.022 61.156 63.200 -0.036 0.000 1.040 85 S HN 0.837 nan 8.310 nan 0.000 0.620 86 L N 0.669 121.877 121.223 -0.025 0.000 2.573 86 L HA 0.370 4.710 4.340 -0.000 0.000 0.290 86 L C 0.936 177.802 176.870 -0.006 0.000 1.247 86 L CA 0.261 55.095 54.840 -0.009 0.000 0.876 86 L CB 0.073 42.132 42.059 -0.000 0.000 1.123 86 L HN 0.367 nan 8.230 nan 0.000 0.505 87 T N -0.579 113.976 114.554 0.002 0.000 2.946 87 T HA 0.171 4.521 4.350 -0.000 0.000 0.295 87 T C 0.990 175.695 174.700 0.007 0.000 1.143 87 T CA 0.145 62.243 62.100 -0.002 0.000 0.944 87 T CB 1.145 70.009 68.868 -0.007 0.000 1.800 87 T HN 0.696 nan 8.240 nan 0.000 0.590 88 S N -0.740 114.961 115.700 0.001 0.000 2.548 88 S HA 0.119 4.589 4.470 -0.000 0.000 0.215 88 S C 0.742 175.356 174.600 0.022 0.000 0.976 88 S CA -0.033 58.169 58.200 0.004 0.000 0.908 88 S CB -0.637 62.552 63.200 -0.018 0.000 0.781 88 S HN 0.635 nan 8.310 nan 0.000 0.519 89 E N 1.510 121.725 120.200 0.026 0.000 2.296 89 E HA 0.219 4.569 4.350 -0.000 0.000 0.196 89 E C -0.107 176.538 176.600 0.074 0.000 1.143 89 E CA 0.100 56.523 56.400 0.039 0.000 1.145 89 E CB 0.238 29.951 29.700 0.022 0.000 1.215 89 E HN 0.448 nan 8.360 nan 0.000 0.447 90 D N -1.401 119.059 120.400 0.099 0.000 2.704 90 D HA 0.028 4.668 4.640 -0.000 0.000 0.291 90 D C -0.706 175.717 176.300 0.205 0.000 1.610 90 D CA -0.023 54.082 54.000 0.175 0.000 0.807 90 D CB 0.294 41.203 40.800 0.181 0.000 1.233 90 D HN -0.071 nan 8.370 nan 0.000 0.445 91 S N 0.225 116.003 115.700 0.131 0.000 2.474 91 S HA 0.786 5.256 4.470 -0.000 0.000 0.276 91 S C -0.157 174.488 174.600 0.074 0.000 1.227 91 S CA 0.218 58.495 58.200 0.128 0.000 1.050 91 S CB 0.547 63.803 63.200 0.094 0.000 0.939 91 S HN 0.425 nan 8.310 nan 0.000 0.490 92 A N 4.149 127.010 122.820 0.068 0.000 2.594 92 A HA 0.764 5.084 4.320 -0.000 0.000 0.307 92 A C -1.469 176.002 177.584 -0.189 0.000 1.203 92 A CA -0.585 51.367 52.037 -0.142 0.000 0.644 92 A CB 0.796 19.532 19.000 -0.441 0.000 1.349 92 A HN 0.630 nan 8.150 nan 0.000 0.510 93 V N 0.374 120.051 119.914 -0.396 0.000 2.459 93 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 93 V C -1.583 174.130 176.094 -0.635 0.000 1.029 93 V CA -0.164 61.880 62.300 -0.427 0.000 0.874 93 V CB 0.974 32.509 31.823 -0.480 0.000 0.985 93 V HN 0.636 nan 8.190 nan 0.000 0.438 94 Y N 3.926 124.123 120.300 -0.172 0.000 2.478 94 Y HA 0.487 5.037 4.550 -0.000 0.000 0.329 94 Y C -0.470 175.587 175.900 0.261 0.000 0.967 94 Y CA -0.692 57.447 58.100 0.064 0.000 1.255 94 Y CB 0.993 39.528 38.460 0.125 0.000 1.103 94 Y HN 0.542 nan 8.280 nan 0.000 0.497 95 Y N 2.657 123.225 120.300 0.447 0.000 2.504 95 Y HA 0.235 4.785 4.550 -0.000 0.000 0.351 95 Y C 0.705 176.622 175.900 0.029 0.000 0.988 95 Y CA -1.521 56.783 58.100 0.340 0.000 1.239 95 Y CB 0.195 38.930 38.460 0.458 0.000 1.128 95 Y HN 0.661 nan 8.280 nan 0.000 0.525 96 c N 2.373 120.832 118.600 -0.234 0.000 2.435 96 c HA 0.934 5.504 4.570 -0.000 0.000 0.375 96 c C 0.225 174.290 174.090 -0.042 0.000 1.281 96 c CA -0.642 55.246 56.329 -0.735 0.000 1.963 96 c CB -0.819 41.132 42.510 -0.932 0.000 2.490 96 c HN 0.944 nan 8.230 nan 0.000 0.557 97 A N 5.176 127.858 122.820 -0.230 0.000 2.455 97 A HA 0.728 5.048 4.320 -0.000 0.000 0.300 97 A C -0.339 177.037 177.584 -0.347 0.000 1.040 97 A CA -0.634 51.100 52.037 -0.505 0.000 0.697 97 A CB 0.895 19.293 19.000 -1.004 0.000 1.265 97 A HN 1.023 nan 8.150 nan 0.000 0.407 98 R N 2.569 122.814 120.500 -0.425 0.000 2.220 98 R HA 0.299 4.639 4.340 -0.000 0.000 0.340 98 R C -1.254 174.856 176.300 -0.317 0.000 1.076 98 R CA -0.182 55.796 56.100 -0.204 0.000 0.920 98 R CB 0.198 30.429 30.300 -0.115 0.000 1.062 98 R HN 0.747 nan 8.270 nan 0.000 0.469 99 Y N 3.720 123.777 120.300 -0.405 0.000 2.403 99 Y HA 0.487 5.037 4.550 -0.000 0.000 0.323 99 Y C -0.329 175.414 175.900 -0.263 0.000 1.226 99 Y CA -0.677 57.158 58.100 -0.442 0.000 1.235 99 Y CB 1.806 39.894 38.460 -0.620 0.000 1.248 99 Y HN 0.589 nan 8.280 nan 0.000 0.489 100 A N 3.651 126.427 122.820 -0.073 0.000 2.074 100 A HA 0.343 4.663 4.320 -0.000 0.000 0.200 100 A C -1.225 176.460 177.584 0.169 0.000 1.335 100 A CA 0.736 52.799 52.037 0.043 0.000 0.922 100 A CB 0.083 18.925 19.000 -0.263 0.000 0.972 100 A HN 0.979 nan 8.150 nan 0.000 0.475 101 Y N -3.951 116.255 120.300 -0.158 0.000 2.393 101 Y HA 0.439 4.989 4.550 -0.000 0.000 0.320 101 Y C -0.497 175.003 175.900 -0.666 0.000 1.241 101 Y CA -2.164 55.855 58.100 -0.135 0.000 1.122 101 Y CB -0.611 37.830 38.460 -0.032 0.000 1.322 101 Y HN 0.163 nan 8.280 nan 0.000 0.441 102 C N 4.706 123.628 119.300 -0.630 0.000 0.619 102 C HA -0.103 4.357 4.460 -0.000 0.000 0.546 102 C C 0.426 174.931 174.990 -0.809 0.000 1.180 102 C CA 0.968 59.481 59.018 -0.841 0.000 2.044 102 C CB -2.416 25.219 27.740 -0.175 0.000 3.568 102 C HN 0.782 nan 8.230 nan 0.000 0.540 103 R N 3.219 123.018 120.500 -1.168 0.000 2.781 103 R HA 0.325 4.664 4.340 -0.000 0.000 0.269 103 R C -2.227 173.823 176.300 -0.416 0.000 1.025 103 R CA -1.488 54.189 56.100 -0.705 0.000 0.914 103 R CB 0.805 30.650 30.300 -0.759 0.000 1.236 103 R HN 0.042 nan 8.270 nan 0.000 0.465 104 P HA -0.062 nan 4.420 nan 0.000 0.219 104 P C -0.482 176.428 177.300 -0.650 0.000 1.150 104 P CA 1.374 64.222 63.100 -0.421 0.000 0.814 104 P CB 0.340 31.850 31.700 -0.316 0.000 0.787 105 M N -3.949 115.272 119.600 -0.632 0.000 3.118 105 M HA 0.256 4.736 4.480 -0.000 0.000 0.276 105 M C -1.432 174.507 176.300 -0.602 0.000 1.099 105 M CA -0.704 54.188 55.300 -0.681 0.000 0.802 105 M CB 0.185 32.183 32.600 -1.004 0.000 1.618 105 M HN -0.227 nan 8.290 nan 0.000 0.535 106 D N -1.867 118.149 120.400 -0.640 0.000 2.486 106 D HA 0.314 4.954 4.640 -0.000 0.000 0.243 106 D C -0.938 174.731 176.300 -1.052 0.000 1.146 106 D CA 0.290 53.850 54.000 -0.734 0.000 0.821 106 D CB 0.415 40.799 40.800 -0.693 0.000 1.201 106 D HN 0.472 nan 8.370 nan 0.000 0.525 107 Y N 0.232 120.251 120.300 -0.468 0.000 2.362 107 Y HA 0.475 5.025 4.550 -0.000 0.000 0.326 107 Y C -1.327 174.053 175.900 -0.867 0.000 1.083 107 Y CA -1.618 56.205 58.100 -0.461 0.000 1.073 107 Y CB 1.140 39.365 38.460 -0.392 0.000 1.211 107 Y HN -0.072 nan 8.280 nan 0.000 0.433 108 W N 0.811 121.678 121.300 -0.721 0.000 2.894 108 W HA 0.903 5.563 4.660 -0.000 0.000 0.345 108 W C 0.001 176.269 176.519 -0.418 0.000 1.152 108 W CA -2.547 54.257 57.345 -0.902 0.000 1.089 108 W CB 0.266 29.442 29.460 -0.475 0.000 1.454 108 W HN 0.697 nan 8.180 nan 0.000 0.589 109 G N -0.241 108.703 108.800 0.241 0.000 2.471 109 G HA2 0.397 4.357 3.960 -0.000 0.000 0.332 109 G HA3 0.397 4.357 3.960 -0.000 0.000 0.332 109 G C 0.071 175.131 174.900 0.267 0.000 1.176 109 G CA -0.650 44.656 45.100 0.344 0.000 0.949 109 G HN 0.417 nan 8.290 nan 0.000 0.488 110 Q N 0.029 119.949 119.800 0.199 0.000 2.268 110 Q HA 0.082 4.422 4.340 -0.000 0.000 0.213 110 Q C 1.371 177.532 176.000 0.269 0.000 0.995 110 Q CA 1.573 57.480 55.803 0.173 0.000 0.901 110 Q CB -0.505 28.302 28.738 0.115 0.000 0.921 110 Q HN 1.638 nan 8.270 nan 0.000 0.421 111 G N 0.139 109.083 108.800 0.240 0.000 3.322 111 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.686 111 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.686 111 G C -0.328 174.561 174.900 -0.019 0.000 1.015 111 G CA -0.379 44.692 45.100 -0.049 0.000 0.826 111 G HN 0.378 nan 8.290 nan 0.000 0.538 112 T N 0.737 115.327 114.554 0.061 0.000 2.738 112 T HA 0.502 4.852 4.350 -0.000 0.000 0.293 112 T C 1.014 175.752 174.700 0.062 0.000 0.913 112 T CA 0.178 62.336 62.100 0.095 0.000 1.103 112 T CB 0.749 69.715 68.868 0.163 0.000 0.880 112 T HN 1.492 nan 8.240 nan 0.000 0.526 113 T N 1.822 116.397 114.554 0.035 0.000 2.754 113 T HA 0.314 4.664 4.350 -0.000 0.000 0.282 113 T C 0.205 174.963 174.700 0.097 0.000 0.923 113 T CA -0.821 61.299 62.100 0.034 0.000 1.164 113 T CB -0.329 68.557 68.868 0.029 0.000 0.873 113 T HN 0.523 nan 8.240 nan 0.000 0.537 114 V N 4.622 124.633 119.914 0.161 0.000 2.328 114 V HA 0.359 4.479 4.120 -0.000 0.000 0.278 114 V C 0.434 176.634 176.094 0.176 0.000 1.021 114 V CA -0.637 61.775 62.300 0.187 0.000 0.838 114 V CB 1.184 33.164 31.823 0.260 0.000 0.999 114 V HN 0.981 nan 8.190 nan 0.000 0.447 115 T N 4.560 119.202 114.554 0.147 0.000 2.779 115 T HA 0.462 4.812 4.350 -0.000 0.000 0.280 115 T C -0.155 174.628 174.700 0.137 0.000 0.987 115 T CA -0.369 61.824 62.100 0.155 0.000 0.966 115 T CB 1.619 70.605 68.868 0.196 0.000 0.933 115 T HN 0.320 nan 8.240 nan 0.000 0.442 116 V N 3.450 123.424 119.914 0.100 0.000 2.368 116 V HA 0.543 4.663 4.120 -0.000 0.000 0.266 116 V C 0.358 176.440 176.094 -0.020 0.000 1.045 116 V CA -0.467 61.861 62.300 0.046 0.000 0.899 116 V CB 0.892 32.739 31.823 0.041 0.000 1.006 116 V HN 0.882 nan 8.190 nan 0.000 0.470 117 S N 3.156 118.813 115.700 -0.072 0.000 2.532 117 S HA 0.365 4.835 4.470 -0.000 0.000 0.299 117 S C 0.444 174.922 174.600 -0.204 0.000 1.105 117 S CA -0.617 57.437 58.200 -0.243 0.000 1.018 117 S CB 1.627 64.476 63.200 -0.586 0.000 1.021 117 S HN 0.717 nan 8.310 nan 0.000 0.483 118 S N 3.599 119.244 115.700 -0.092 0.000 3.544 118 S HA 0.287 4.757 4.470 -0.000 0.000 0.227 118 S C 0.472 175.007 174.600 -0.109 0.000 1.387 118 S CA -0.296 57.858 58.200 -0.077 0.000 1.182 118 S CB -0.727 62.449 63.200 -0.041 0.000 1.243 118 S HN 0.841 nan 8.310 nan 0.000 0.467 119 A N 1.782 124.470 122.820 -0.220 0.000 2.404 119 A HA 0.660 4.980 4.320 -0.000 0.000 0.273 119 A C 0.664 178.166 177.584 -0.137 0.000 1.144 119 A CA -0.570 51.313 52.037 -0.257 0.000 0.806 119 A CB 0.016 18.735 19.000 -0.468 0.000 1.080 119 A HN 0.672 nan 8.150 nan 0.000 0.509 120 A N 2.891 125.702 122.820 -0.015 0.000 2.388 120 A HA 0.503 4.823 4.320 -0.000 0.000 0.257 120 A C 1.204 178.900 177.584 0.186 0.000 1.095 120 A CA 0.276 52.376 52.037 0.104 0.000 0.791 120 A CB -0.360 18.676 19.000 0.060 0.000 1.029 120 A HN 1.950 nan 8.150 nan 0.000 0.489 121 T N 1.375 116.089 114.554 0.266 0.000 2.473 121 T HA -0.031 4.319 4.350 -0.000 0.000 0.215 121 T C 0.484 175.271 174.700 0.145 0.000 1.059 121 T CA 0.994 63.230 62.100 0.228 0.000 3.938 121 T CB -1.700 67.260 68.868 0.154 0.000 0.550 121 T HN 0.554 nan 8.240 nan 0.000 0.198 122 T N 4.444 119.071 114.554 0.123 0.000 2.899 122 T HA 0.379 4.729 4.350 -0.000 0.000 0.295 122 T C -1.939 172.756 174.700 -0.008 0.000 1.033 122 T CA -1.119 61.011 62.100 0.049 0.000 1.084 122 T CB 0.932 69.819 68.868 0.031 0.000 0.979 122 T HN 0.327 nan 8.240 nan 0.000 0.532 123 P HA 0.198 nan 4.420 nan 0.000 0.275 123 P C -2.195 175.047 177.300 -0.096 0.000 1.270 123 P CA -1.147 61.874 63.100 -0.131 0.000 0.791 123 P CB -0.306 31.355 31.700 -0.066 0.000 1.089 124 P HA 0.071 nan 4.420 nan 0.000 0.323 124 P C -0.672 176.597 177.300 -0.052 0.000 1.319 124 P CA 0.131 63.202 63.100 -0.050 0.000 0.741 124 P CB 0.386 32.009 31.700 -0.129 0.000 1.545 125 S N -0.788 114.855 115.700 -0.094 0.000 2.357 125 S HA 0.156 4.626 4.470 -0.000 0.000 0.209 125 S C -1.170 173.267 174.600 -0.271 0.000 0.981 125 S CA -0.690 57.443 58.200 -0.111 0.000 1.106 125 S CB -0.421 62.752 63.200 -0.044 0.000 1.266 125 S HN 0.286 nan 8.310 nan 0.000 0.410 126 V N 7.329 127.166 119.914 -0.129 0.000 2.403 126 V HA 0.389 4.509 4.120 -0.000 0.000 0.265 126 V C -1.438 174.685 176.094 0.048 0.000 1.034 126 V CA 0.376 62.607 62.300 -0.114 0.000 1.036 126 V CB -0.382 31.387 31.823 -0.090 0.000 1.032 126 V HN 0.712 nan 8.190 nan 0.000 0.478 127 Y N 8.340 128.628 120.300 -0.020 0.000 2.593 127 Y HA 0.448 4.998 4.550 -0.000 0.000 0.331 127 Y C -1.833 174.060 175.900 -0.012 0.000 0.986 127 Y CA -4.121 53.973 58.100 -0.010 0.000 1.262 127 Y CB 0.396 38.859 38.460 0.005 0.000 1.098 127 Y HN 0.541 nan 8.280 nan 0.000 0.506 128 P HA -0.062 nan 4.420 nan 0.000 0.250 128 P C -0.443 176.913 177.300 0.093 0.000 1.161 128 P CA 0.270 63.413 63.100 0.071 0.000 0.863 128 P CB 0.563 32.299 31.700 0.060 0.000 0.827 129 L N 4.006 125.283 121.223 0.091 0.000 2.292 129 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 129 L C 0.687 177.617 176.870 0.100 0.000 1.065 129 L CA -0.266 54.631 54.840 0.096 0.000 0.806 129 L CB 1.193 43.312 42.059 0.099 0.000 1.175 129 L HN 0.354 nan 8.230 nan 0.000 0.431 130 A N 5.661 128.547 122.820 0.110 0.000 2.290 130 A HA 0.661 4.981 4.320 -0.000 0.000 0.310 130 A C -1.987 175.670 177.584 0.122 0.000 1.202 130 A CA -1.242 50.879 52.037 0.140 0.000 0.837 130 A CB 0.000 19.102 19.000 0.169 0.000 1.139 130 A HN 0.620 nan 8.150 nan 0.000 0.509 131 P HA 0.045 nan 4.420 nan 0.000 0.235 131 P C 0.495 177.858 177.300 0.105 0.000 1.670 131 P CA 0.653 63.821 63.100 0.113 0.000 1.017 131 P CB -0.412 31.360 31.700 0.120 0.000 1.945 132 G N -0.173 108.679 108.800 0.087 0.000 3.993 132 G HA2 0.222 4.182 3.960 -0.000 0.000 0.294 132 G HA3 0.222 4.182 3.960 -0.000 0.000 0.294 132 G C 0.409 175.339 174.900 0.051 0.000 1.043 132 G CA -0.050 45.092 45.100 0.070 0.000 0.839 132 G HN 0.307 nan 8.290 nan 0.000 0.516 133 S N 0.019 115.748 115.700 0.048 0.000 2.496 133 S HA 0.652 5.122 4.470 -0.000 0.000 0.260 133 S C 0.807 175.426 174.600 0.031 0.000 1.122 133 S CA -0.056 58.166 58.200 0.036 0.000 1.019 133 S CB 0.525 63.746 63.200 0.035 0.000 1.226 133 S HN 0.444 nan 8.310 nan 0.000 0.502 134 A N 0.588 123.423 122.820 0.025 0.000 2.655 134 A HA 0.616 4.936 4.320 -0.000 0.000 0.297 134 A C -0.001 177.596 177.584 0.022 0.000 1.461 134 A CA 0.013 52.063 52.037 0.021 0.000 1.146 134 A CB -1.524 17.486 19.000 0.017 0.000 1.108 134 A HN 1.056 nan 8.150 nan 0.000 0.550 135 A N 2.634 125.469 122.820 0.024 0.000 2.585 135 A HA 0.543 4.862 4.320 -0.000 0.000 0.299 135 A C -0.957 176.641 177.584 0.024 0.000 1.047 135 A CA -0.860 51.191 52.037 0.024 0.000 0.723 135 A CB 0.574 19.591 19.000 0.028 0.000 1.275 135 A HN 0.588 nan 8.150 nan 0.000 0.408 136 Q N 1.268 121.080 119.800 0.020 0.000 2.300 136 Q HA 0.197 4.537 4.340 -0.000 0.000 0.280 136 Q C 0.179 176.193 176.000 0.023 0.000 1.033 136 Q CA 0.434 56.248 55.803 0.019 0.000 0.903 136 Q CB -0.121 28.626 28.738 0.016 0.000 1.195 136 Q HN 0.701 nan 8.270 nan 0.000 0.386 137 T N 3.426 117.994 114.554 0.023 0.000 2.867 137 T HA -0.041 4.309 4.350 -0.000 0.000 0.229 137 T C 0.347 175.062 174.700 0.025 0.000 1.069 137 T CA 0.357 62.472 62.100 0.026 0.000 1.886 137 T CB -0.704 68.176 68.868 0.020 0.000 1.081 137 T HN 0.327 nan 8.240 nan 0.000 0.549 138 N N 0.352 119.069 118.700 0.029 0.000 2.229 138 N HA 0.179 4.919 4.740 -0.000 0.000 0.298 138 N C 1.082 176.610 175.510 0.030 0.000 1.114 138 N CA -0.574 52.492 53.050 0.025 0.000 0.776 138 N CB 1.924 40.424 38.487 0.022 0.000 1.501 138 N HN 0.166 nan 8.380 nan 0.000 0.474 139 S N 1.050 116.765 115.700 0.025 0.000 2.508 139 S HA -0.242 4.228 4.470 -0.000 0.000 0.276 139 S C 0.995 175.612 174.600 0.028 0.000 1.154 139 S CA 1.644 59.859 58.200 0.025 0.000 1.079 139 S CB -0.642 62.568 63.200 0.018 0.000 0.922 139 S HN 0.723 nan 8.310 nan 0.000 0.469 140 M N -0.071 119.546 119.600 0.027 0.000 2.043 140 M HA 0.716 5.196 4.480 -0.000 0.000 0.322 140 M C -1.373 174.947 176.300 0.035 0.000 0.962 140 M CA -0.459 54.857 55.300 0.026 0.000 0.927 140 M CB 1.592 34.204 32.600 0.019 0.000 1.466 140 M HN -0.185 nan 8.290 nan 0.000 0.412 141 V N 2.143 122.082 119.914 0.043 0.000 2.577 141 V HA 0.492 4.612 4.120 -0.000 0.000 0.303 141 V C -0.276 175.840 176.094 0.037 0.000 1.042 141 V CA -0.361 61.972 62.300 0.056 0.000 0.872 141 V CB 2.366 34.243 31.823 0.090 0.000 0.998 141 V HN 0.910 nan 8.190 nan 0.000 0.423 142 T N 6.393 120.966 114.554 0.031 0.000 2.799 142 T HA 0.558 4.908 4.350 -0.000 0.000 0.286 142 T C -0.463 174.244 174.700 0.013 0.000 0.973 142 T CA -0.446 61.654 62.100 -0.000 0.000 1.035 142 T CB 0.242 69.127 68.868 0.029 0.000 0.932 142 T HN 0.307 nan 8.240 nan 0.000 0.469 143 L N 3.761 124.956 121.223 -0.047 0.000 2.416 143 L HA 0.702 5.042 4.340 -0.000 0.000 0.262 143 L C 0.988 178.028 176.870 0.284 0.000 1.093 143 L CA -0.367 54.498 54.840 0.042 0.000 0.801 143 L CB 1.276 43.280 42.059 -0.091 0.000 1.191 143 L HN 0.895 nan 8.230 nan 0.000 0.459 144 G N 0.328 109.304 108.800 0.293 0.000 2.805 144 G HA2 0.357 4.317 3.960 -0.000 0.000 0.283 144 G HA3 0.357 4.317 3.960 -0.000 0.000 0.283 144 G C -1.231 173.755 174.900 0.143 0.000 1.508 144 G CA -0.218 45.061 45.100 0.299 0.000 1.042 144 G HN 0.611 nan 8.290 nan 0.000 0.543 145 c N 5.488 124.135 118.600 0.079 0.000 2.239 145 c HA 0.776 5.346 4.570 -0.000 0.000 0.325 145 c C 0.007 174.048 174.090 -0.082 0.000 1.231 145 c CA -0.833 55.350 56.329 -0.244 0.000 1.652 145 c CB -1.527 40.443 42.510 -0.900 0.000 2.284 145 c HN 0.713 nan 8.230 nan 0.000 0.499 146 L N 6.219 127.406 121.223 -0.060 0.000 2.354 146 L HA 0.950 5.290 4.340 -0.000 0.000 0.269 146 L C -0.670 176.135 176.870 -0.109 0.000 1.005 146 L CA -0.561 54.257 54.840 -0.036 0.000 0.819 146 L CB 1.481 43.533 42.059 -0.011 0.000 1.311 146 L HN 0.327 nan 8.230 nan 0.000 0.423 147 V N 0.418 120.288 119.914 -0.073 0.000 2.349 147 V HA 0.549 4.669 4.120 -0.000 0.000 0.284 147 V C 0.209 176.277 176.094 -0.043 0.000 1.014 147 V CA -0.781 61.458 62.300 -0.103 0.000 0.826 147 V CB 0.646 32.420 31.823 -0.082 0.000 1.009 147 V HN 0.762 nan 8.190 nan 0.000 0.431 148 K N 2.404 122.662 120.400 -0.236 0.000 2.168 148 K HA 0.438 4.758 4.320 -0.000 0.000 0.258 148 K C 1.199 177.769 176.600 -0.050 0.000 1.010 148 K CA 0.597 56.754 56.287 -0.218 0.000 0.929 148 K CB 1.111 33.256 32.500 -0.592 0.000 0.998 148 K HN 1.270 nan 8.250 nan 0.000 0.479 149 G N 2.380 111.172 108.800 -0.012 0.000 2.366 149 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.299 149 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.299 149 G C -0.431 174.504 174.900 0.058 0.000 1.020 149 G CA 1.225 46.326 45.100 0.001 0.000 1.026 149 G HN 0.626 nan 8.290 nan 0.000 0.512 150 Y N -1.907 118.358 120.300 -0.058 0.000 2.598 150 Y HA 0.894 5.444 4.550 -0.000 0.000 0.340 150 Y C -0.698 175.186 175.900 -0.027 0.000 1.038 150 Y CA -3.043 55.016 58.100 -0.069 0.000 1.100 150 Y CB 1.523 39.909 38.460 -0.124 0.000 1.281 150 Y HN 0.308 nan 8.280 nan 0.000 0.488 151 F N 2.556 122.485 119.950 -0.034 0.000 2.645 151 F HA 0.681 5.208 4.527 0.000 0.000 0.310 151 F C -2.828 173.117 175.800 0.240 0.000 1.102 151 F CA -2.640 55.329 58.000 -0.053 0.000 0.952 151 F CB 2.395 41.289 39.000 -0.176 0.000 1.326 151 F HN 0.461 nan 8.300 nan 0.000 0.456 152 P HA 0.065 nan 4.420 nan 0.000 0.274 152 P C 0.382 177.749 177.300 0.112 0.000 1.246 152 P CA 0.141 62.785 63.100 -0.759 0.000 0.795 152 P CB 0.852 32.045 31.700 -0.845 0.000 1.006 153 E N 0.186 120.467 120.200 0.135 0.000 2.348 153 E HA -0.189 4.161 4.350 -0.000 0.000 0.234 153 E C -1.015 175.734 176.600 0.248 0.000 1.110 153 E CA 1.778 58.270 56.400 0.153 0.000 0.987 153 E CB -1.774 27.915 29.700 -0.018 0.000 0.834 153 E HN 0.556 nan 8.360 nan 0.000 0.468 154 P HA 0.139 nan 4.420 nan 0.000 0.286 154 P C -0.827 176.563 177.300 0.150 0.000 1.269 154 P CA 0.123 63.309 63.100 0.143 0.000 0.787 154 P CB 1.620 33.314 31.700 -0.011 0.000 0.920 155 V N 4.229 124.209 119.914 0.110 0.000 2.444 155 V HA 0.256 4.376 4.120 -0.000 0.000 0.294 155 V C 0.531 176.611 176.094 -0.024 0.000 1.022 155 V CA -0.351 61.916 62.300 -0.056 0.000 0.850 155 V CB 2.028 33.724 31.823 -0.212 0.000 0.992 155 V HN 0.706 nan 8.190 nan 0.000 0.426 156 T N 2.873 117.396 114.554 -0.051 0.000 3.471 156 T HA 0.534 4.884 4.350 -0.000 0.000 0.355 156 T C -0.486 174.196 174.700 -0.029 0.000 1.775 156 T CA -0.390 61.690 62.100 -0.034 0.000 1.305 156 T CB 0.597 69.438 68.868 -0.044 0.000 1.171 156 T HN 0.329 nan 8.240 nan 0.000 0.776 157 V N 2.989 122.893 119.914 -0.017 0.000 2.769 157 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 157 V C 0.252 176.357 176.094 0.019 0.000 1.061 157 V CA -0.651 61.637 62.300 -0.020 0.000 0.931 157 V CB 2.394 34.183 31.823 -0.058 0.000 1.010 157 V HN 0.969 nan 8.190 nan 0.000 0.433 158 T N 2.364 116.923 114.554 0.008 0.000 2.910 158 T HA 0.418 4.768 4.350 -0.000 0.000 0.293 158 T C -0.373 174.370 174.700 0.073 0.000 1.015 158 T CA -0.262 61.872 62.100 0.057 0.000 1.094 158 T CB 0.963 69.850 68.868 0.032 0.000 0.968 158 T HN 0.619 nan 8.240 nan 0.000 0.521 159 W N 0.231 121.506 121.300 -0.042 0.000 2.169 159 W HA 0.372 5.032 4.660 -0.000 0.000 0.447 159 W C 0.899 177.394 176.519 -0.040 0.000 1.829 159 W CA -0.761 56.557 57.345 -0.046 0.000 2.025 159 W CB 0.174 29.599 29.460 -0.058 0.000 1.542 159 W HN 0.549 nan 8.180 nan 0.000 0.727 160 N N 1.606 120.489 118.700 0.305 0.000 2.990 160 N HA -0.201 4.539 4.740 -0.000 0.000 0.290 160 N C -0.212 175.351 175.510 0.088 0.000 1.036 160 N CA 1.372 54.517 53.050 0.157 0.000 0.874 160 N CB -1.084 37.494 38.487 0.153 0.000 0.921 160 N HN 0.435 nan 8.380 nan 0.000 0.613 161 S N -0.384 115.349 115.700 0.056 0.000 3.298 161 S HA -0.163 4.307 4.470 -0.000 0.000 0.273 161 S C 1.434 176.055 174.600 0.034 0.000 0.804 161 S CA 1.100 59.319 58.200 0.032 0.000 1.369 161 S CB -1.307 61.905 63.200 0.020 0.000 0.993 161 S HN 0.930 nan 8.310 nan 0.000 0.449 162 G N 0.212 109.036 108.800 0.041 0.000 2.225 162 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 162 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 162 G C 0.937 175.855 174.900 0.029 0.000 0.988 162 G CA 0.886 46.004 45.100 0.030 0.000 0.625 162 G HN 1.430 nan 8.290 nan 0.000 0.527 163 A N -0.176 122.667 122.820 0.038 0.000 1.825 163 A HA 0.505 4.825 4.320 -0.000 0.000 0.214 163 A C 1.165 178.757 177.584 0.014 0.000 1.206 163 A CA 1.973 54.027 52.037 0.027 0.000 0.609 163 A CB -0.368 18.653 19.000 0.035 0.000 0.851 163 A HN 1.368 nan 8.150 nan 0.000 0.445 164 L N -2.567 118.662 121.223 0.011 0.000 2.324 164 L HA 0.601 4.941 4.340 -0.000 0.000 0.274 164 L C 0.854 177.685 176.870 -0.066 0.000 1.012 164 L CA 0.222 55.046 54.840 -0.026 0.000 0.859 164 L CB 0.548 42.587 42.059 -0.034 0.000 1.224 164 L HN 0.135 nan 8.230 nan 0.000 0.429 165 S N 1.931 117.593 115.700 -0.063 0.000 2.423 165 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 165 S C 1.087 175.607 174.600 -0.133 0.000 1.028 165 S CA 1.386 59.533 58.200 -0.088 0.000 1.000 165 S CB -0.372 62.789 63.200 -0.065 0.000 0.797 165 S HN 0.804 nan 8.310 nan 0.000 0.487 166 S N 1.614 117.241 115.700 -0.122 0.000 3.404 166 S HA 0.296 4.766 4.470 -0.000 0.000 0.219 166 S C 1.219 175.701 174.600 -0.197 0.000 0.894 166 S CA 0.503 58.624 58.200 -0.133 0.000 1.461 166 S CB -1.481 61.660 63.200 -0.099 0.000 1.513 166 S HN 1.065 nan 8.310 nan 0.000 0.564 167 G N 0.208 108.866 108.800 -0.237 0.000 2.141 167 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 167 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 167 G C 0.103 174.686 174.900 -0.528 0.000 0.982 167 G CA -0.254 44.645 45.100 -0.334 0.000 0.662 167 G HN 0.648 nan 8.290 nan 0.000 0.527 168 V N 1.605 121.218 119.914 -0.502 0.000 2.420 168 V HA 0.153 4.273 4.120 -0.000 0.000 0.274 168 V C 0.814 176.618 176.094 -0.484 0.000 1.003 168 V CA 0.329 62.314 62.300 -0.524 0.000 1.092 168 V CB -0.301 31.316 31.823 -0.343 0.000 1.002 168 V HN 0.439 nan 8.190 nan 0.000 0.473 169 H N 2.497 121.443 119.070 -0.206 0.000 2.908 169 H HA 0.267 4.823 4.556 -0.000 0.000 0.269 169 H C 0.649 175.729 175.328 -0.413 0.000 1.303 169 H CA -0.065 55.793 56.048 -0.316 0.000 1.341 169 H CB 0.622 30.195 29.762 -0.314 0.000 1.519 169 H HN 0.620 nan 8.280 nan 0.000 0.505 170 T N 2.453 116.868 114.554 -0.231 0.000 2.899 170 T HA 0.241 4.590 4.350 -0.000 0.000 0.295 170 T C -0.034 174.395 174.700 -0.452 0.000 1.033 170 T CA -0.232 61.781 62.100 -0.146 0.000 1.084 170 T CB 0.309 69.167 68.868 -0.017 0.000 0.979 170 T HN 0.246 nan 8.240 nan 0.000 0.532 171 F N 2.488 122.495 119.950 0.095 0.000 2.585 171 F HA 0.613 5.140 4.527 0.000 0.000 0.350 171 F C -1.551 174.274 175.800 0.041 0.000 1.074 171 F CA -1.886 56.153 58.000 0.065 0.000 1.032 171 F CB 0.340 39.378 39.000 0.063 0.000 1.330 171 F HN 0.438 nan 8.300 nan 0.000 0.495 172 P HA 0.529 nan 4.420 nan 0.000 0.281 172 P C -1.607 175.754 177.300 0.102 0.000 1.281 172 P CA -0.611 62.558 63.100 0.116 0.000 0.811 172 P CB 0.752 32.492 31.700 0.067 0.000 1.154 173 A N 0.170 122.997 122.820 0.011 0.000 2.295 173 A HA 0.641 4.961 4.320 -0.000 0.000 0.318 173 A C -0.467 177.105 177.584 -0.021 0.000 1.134 173 A CA -0.524 51.498 52.037 -0.025 0.000 0.827 173 A CB 0.589 19.476 19.000 -0.188 0.000 1.136 173 A HN 0.377 nan 8.150 nan 0.000 0.493 174 V N 0.036 119.967 119.914 0.029 0.000 2.540 174 V HA 0.611 4.731 4.120 -0.000 0.000 0.302 174 V C -0.539 175.631 176.094 0.126 0.000 1.035 174 V CA -0.965 61.367 62.300 0.054 0.000 0.873 174 V CB 0.853 32.699 31.823 0.037 0.000 0.992 174 V HN 0.845 nan 8.190 nan 0.000 0.428 175 L N 1.542 122.867 121.223 0.170 0.000 2.401 175 L HA 0.458 4.798 4.340 -0.000 0.000 0.283 175 L C 0.641 177.542 176.870 0.052 0.000 1.151 175 L CA -0.023 54.930 54.840 0.188 0.000 0.942 175 L CB -0.597 41.596 42.059 0.223 0.000 1.283 175 L HN 0.722 nan 8.230 nan 0.000 0.442 176 Q N 2.552 122.369 119.800 0.028 0.000 2.737 176 Q HA 0.070 4.410 4.340 -0.000 0.000 0.224 176 Q C -0.147 175.828 176.000 -0.041 0.000 1.325 176 Q CA 0.145 55.946 55.803 -0.004 0.000 0.868 176 Q CB -0.295 28.443 28.738 0.000 0.000 1.711 176 Q HN 0.894 nan 8.270 nan 0.000 0.540 177 S N 2.403 118.079 115.700 -0.040 0.000 3.432 177 S HA -0.199 4.271 4.470 -0.000 0.000 0.521 177 S C 0.603 175.127 174.600 -0.126 0.000 0.696 177 S CA 0.737 58.898 58.200 -0.065 0.000 1.382 177 S CB -1.025 62.141 63.200 -0.057 0.000 0.981 177 S HN 1.115 nan 8.310 nan 0.000 0.813 178 D N -1.368 118.948 120.400 -0.139 0.000 2.738 178 D HA -0.321 4.318 4.640 -0.000 0.000 0.165 178 D C 0.316 176.342 176.300 -0.456 0.000 1.678 178 D CA 2.249 56.102 54.000 -0.245 0.000 1.656 178 D CB -1.207 39.428 40.800 -0.275 0.000 1.299 178 D HN 1.079 nan 8.370 nan 0.000 0.419 179 L N -2.568 118.370 121.223 -0.474 0.000 2.299 179 L HA 0.793 5.133 4.340 -0.000 0.000 0.268 179 L C -0.602 175.893 176.870 -0.625 0.000 1.012 179 L CA -1.487 52.918 54.840 -0.725 0.000 0.816 179 L CB 1.065 42.823 42.059 -0.501 0.000 1.355 179 L HN 0.118 nan 8.230 nan 0.000 0.457 180 Y N -2.407 117.770 120.300 -0.206 0.000 2.609 180 Y HA 0.722 5.272 4.550 -0.000 0.000 0.342 180 Y C -0.677 175.127 175.900 -0.160 0.000 1.058 180 Y CA -1.353 56.623 58.100 -0.207 0.000 1.055 180 Y CB 0.979 39.298 38.460 -0.235 0.000 1.292 180 Y HN 0.483 nan 8.280 nan 0.000 0.476 181 T N 2.786 117.426 114.554 0.143 0.000 2.758 181 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 181 T C -0.966 173.823 174.700 0.149 0.000 0.981 181 T CA -0.390 61.778 62.100 0.114 0.000 0.965 181 T CB 0.679 69.576 68.868 0.049 0.000 0.927 181 T HN 0.623 nan 8.240 nan 0.000 0.448 182 L N 2.947 124.293 121.223 0.206 0.000 2.294 182 L HA 0.506 4.846 4.340 -0.000 0.000 0.283 182 L C 0.182 177.138 176.870 0.143 0.000 1.015 182 L CA -0.308 54.649 54.840 0.194 0.000 0.831 182 L CB 1.314 43.549 42.059 0.295 0.000 1.217 182 L HN 0.566 nan 8.230 nan 0.000 0.420 183 S N 2.241 118.030 115.700 0.148 0.000 2.537 183 S HA 0.549 5.019 4.470 -0.000 0.000 0.275 183 S C -0.455 174.415 174.600 0.449 0.000 1.272 183 S CA -0.267 58.038 58.200 0.175 0.000 1.050 183 S CB 1.052 64.242 63.200 -0.017 0.000 0.961 183 S HN 0.607 nan 8.310 nan 0.000 0.496 184 S N 2.380 118.339 115.700 0.432 0.000 2.614 184 S HA 0.525 4.995 4.470 -0.000 0.000 0.275 184 S C -0.649 174.354 174.600 0.673 0.000 1.161 184 S CA -0.659 57.880 58.200 0.565 0.000 0.969 184 S CB 1.338 64.784 63.200 0.410 0.000 1.059 184 S HN 0.761 nan 8.310 nan 0.000 0.482 185 S N 3.399 119.476 115.700 0.628 0.000 2.654 185 S HA 0.826 5.296 4.470 -0.000 0.000 0.283 185 S C -0.844 173.709 174.600 -0.079 0.000 1.180 185 S CA -0.472 57.986 58.200 0.429 0.000 1.021 185 S CB 1.527 64.988 63.200 0.436 0.000 1.018 185 S HN 0.760 nan 8.310 nan 0.000 0.532 186 V N 3.123 122.764 119.914 -0.454 0.000 2.569 186 V HA 0.399 4.519 4.120 -0.000 0.000 0.301 186 V C 1.008 176.857 176.094 -0.407 0.000 1.044 186 V CA -0.077 61.706 62.300 -0.862 0.000 0.874 186 V CB 1.978 32.667 31.823 -1.889 0.000 1.002 186 V HN 1.193 nan 8.190 nan 0.000 0.424 187 T N 2.568 116.951 114.554 -0.285 0.000 3.227 187 T HA 0.037 4.387 4.350 -0.000 0.000 0.257 187 T C 0.491 175.135 174.700 -0.094 0.000 1.162 187 T CA 0.027 62.049 62.100 -0.129 0.000 1.051 187 T CB -0.749 68.064 68.868 -0.093 0.000 0.953 187 T HN 0.490 nan 8.240 nan 0.000 0.535 188 V N 3.571 123.414 119.914 -0.119 0.000 2.583 188 V HA 0.084 4.204 4.120 -0.000 0.000 0.302 188 V C -1.751 174.348 176.094 0.008 0.000 1.033 188 V CA -1.751 60.518 62.300 -0.051 0.000 1.194 188 V CB -0.812 30.998 31.823 -0.021 0.000 0.879 188 V HN 0.391 nan 8.190 nan 0.000 0.482 189 P HA -0.119 nan 4.420 nan 0.000 0.259 189 P C 1.033 178.364 177.300 0.052 0.000 1.155 189 P CA 1.038 64.153 63.100 0.025 0.000 0.759 189 P CB 0.437 32.143 31.700 0.011 0.000 0.753 190 A N 4.856 127.709 122.820 0.054 0.000 1.888 190 A HA -0.376 3.943 4.320 -0.000 0.000 0.249 190 A C 2.447 180.069 177.584 0.063 0.000 2.120 190 A CA 3.173 55.246 52.037 0.059 0.000 0.772 190 A CB -2.042 16.980 19.000 0.038 0.000 0.844 190 A HN 0.587 nan 8.150 nan 0.000 0.525 191 S N -1.545 114.183 115.700 0.047 0.000 2.476 191 S HA -0.302 4.167 4.470 -0.000 0.000 0.266 191 S C 1.492 176.124 174.600 0.054 0.000 1.055 191 S CA 3.007 61.232 58.200 0.042 0.000 1.010 191 S CB -0.643 62.577 63.200 0.032 0.000 0.777 191 S HN 1.195 nan 8.310 nan 0.000 0.497 192 T N -4.394 110.211 114.554 0.086 0.000 3.426 192 T HA 0.240 4.590 4.350 -0.000 0.000 0.195 192 T C 0.216 175.014 174.700 0.163 0.000 0.963 192 T CA -0.328 61.849 62.100 0.129 0.000 1.154 192 T CB -0.402 68.561 68.868 0.158 0.000 1.377 192 T HN 0.292 nan 8.240 nan 0.000 0.342 193 W N 3.391 124.703 121.300 0.021 0.000 2.093 193 W HA 0.454 5.114 4.660 -0.000 0.000 0.352 193 W C -1.581 174.954 176.519 0.027 0.000 1.294 193 W CA -1.405 55.958 57.345 0.030 0.000 1.290 193 W CB -0.108 29.376 29.460 0.040 0.000 1.149 193 W HN 0.275 nan 8.180 nan 0.000 0.606 194 P HA -0.334 nan 4.420 nan 0.000 0.224 194 P C 1.846 178.789 177.300 -0.594 0.000 1.154 194 P CA 2.413 64.596 63.100 -1.528 0.000 0.868 194 P CB 0.014 31.082 31.700 -1.053 0.000 0.782 195 S N -1.324 114.241 115.700 -0.225 0.000 2.338 195 S HA -0.027 4.443 4.470 -0.000 0.000 0.218 195 S C 1.444 176.086 174.600 0.071 0.000 1.032 195 S CA 1.047 59.213 58.200 -0.056 0.000 0.999 195 S CB -1.169 62.011 63.200 -0.033 0.000 0.905 195 S HN 0.268 nan 8.310 nan 0.000 0.439 196 G N 2.283 111.160 108.800 0.129 0.000 2.734 196 G HA2 0.259 4.219 3.960 -0.000 0.000 0.287 196 G HA3 0.259 4.219 3.960 -0.000 0.000 0.287 196 G C -0.118 175.008 174.900 0.377 0.000 0.728 196 G CA -0.003 45.211 45.100 0.189 0.000 1.999 196 G HN 0.374 nan 8.290 nan 0.000 0.535 197 T N 1.517 116.277 114.554 0.343 0.000 2.888 197 T HA 0.142 4.492 4.350 -0.000 0.000 0.301 197 T C 0.690 175.585 174.700 0.324 0.000 1.001 197 T CA -0.110 62.284 62.100 0.491 0.000 1.147 197 T CB 0.579 69.627 68.868 0.300 0.000 0.931 197 T HN 0.120 nan 8.240 nan 0.000 0.541 198 V N 6.517 126.609 119.914 0.297 0.000 2.338 198 V HA 0.238 4.358 4.120 -0.000 0.000 0.255 198 V C 0.617 176.740 176.094 0.049 0.000 1.082 198 V CA -0.004 62.273 62.300 -0.038 0.000 0.951 198 V CB 0.452 31.812 31.823 -0.771 0.000 1.102 198 V HN 0.945 nan 8.190 nan 0.000 0.489 199 T N 4.423 119.013 114.554 0.060 0.000 2.892 199 T HA 0.219 4.569 4.350 -0.000 0.000 0.311 199 T C -0.298 174.375 174.700 -0.046 0.000 1.033 199 T CA -0.245 61.861 62.100 0.011 0.000 0.991 199 T CB 0.874 69.769 68.868 0.045 0.000 0.981 199 T HN 0.685 nan 8.240 nan 0.000 0.457 200 c N 4.605 123.099 118.600 -0.178 0.000 2.539 200 c HA 0.501 5.071 4.570 -0.000 0.000 0.392 200 c C 0.439 174.350 174.090 -0.297 0.000 1.269 200 c CA -0.592 55.510 56.329 -0.378 0.000 2.250 200 c CB -0.677 41.353 42.510 -0.801 0.000 2.584 200 c HN 0.860 nan 8.230 nan 0.000 0.589 201 N N 1.931 120.456 118.700 -0.291 0.000 2.518 201 N HA 0.483 5.223 4.740 -0.000 0.000 0.283 201 N C -0.875 174.523 175.510 -0.187 0.000 1.119 201 N CA -0.247 52.696 53.050 -0.180 0.000 0.983 201 N CB 1.555 39.977 38.487 -0.108 0.000 1.139 201 N HN 0.464 nan 8.380 nan 0.000 0.465 202 V N 1.259 121.093 119.914 -0.133 0.000 2.380 202 V HA 0.696 4.816 4.120 -0.000 0.000 0.268 202 V C -1.092 174.949 176.094 -0.089 0.000 1.008 202 V CA -0.375 61.851 62.300 -0.123 0.000 0.823 202 V CB 0.136 31.882 31.823 -0.129 0.000 1.053 202 V HN 0.813 nan 8.190 nan 0.000 0.446 203 A N 5.259 128.030 122.820 -0.081 0.000 2.330 203 A HA 0.870 5.190 4.320 -0.000 0.000 0.327 203 A C -0.900 176.656 177.584 -0.047 0.000 1.155 203 A CA -0.433 51.572 52.037 -0.054 0.000 0.803 203 A CB 1.061 20.031 19.000 -0.050 0.000 1.208 203 A HN 0.983 nan 8.150 nan 0.000 0.477 204 H N 4.387 123.376 119.070 -0.134 0.000 3.042 204 H HA 0.336 4.892 4.556 -0.000 0.000 0.345 204 H C -2.537 172.740 175.328 -0.086 0.000 1.052 204 H CA -1.348 54.607 56.048 -0.155 0.000 1.311 204 H CB 2.460 32.061 29.762 -0.269 0.000 1.810 204 H HN 0.493 nan 8.280 nan 0.000 0.505 205 P HA -0.120 nan 4.420 nan 0.000 0.201 205 P C 1.252 178.455 177.300 -0.162 0.000 0.995 205 P CA 1.709 64.635 63.100 -0.291 0.000 0.866 205 P CB -0.271 31.262 31.700 -0.278 0.000 0.652 206 A N 0.620 123.358 122.820 -0.138 0.000 1.863 206 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 206 A C 1.570 179.212 177.584 0.096 0.000 1.233 206 A CA 2.765 54.801 52.037 -0.001 0.000 0.655 206 A CB -1.936 17.074 19.000 0.016 0.000 0.839 206 A HN 0.592 nan 8.150 nan 0.000 0.454 207 S N 0.737 116.583 115.700 0.242 0.000 2.429 207 S HA 0.339 4.809 4.470 -0.000 0.000 0.292 207 S C 0.037 174.756 174.600 0.198 0.000 1.183 207 S CA 0.059 58.379 58.200 0.199 0.000 1.088 207 S CB 0.371 63.655 63.200 0.139 0.000 1.018 207 S HN 0.362 nan 8.310 nan 0.000 0.511 208 S N 4.349 120.106 115.700 0.095 0.000 2.898 208 S HA 0.169 4.639 4.470 -0.000 0.000 0.324 208 S C 0.347 174.965 174.600 0.031 0.000 1.171 208 S CA -0.258 57.976 58.200 0.057 0.000 1.288 208 S CB -0.567 62.652 63.200 0.033 0.000 1.490 208 S HN 0.806 nan 8.310 nan 0.000 0.570 209 T N 1.655 116.226 114.554 0.029 0.000 2.924 209 T HA 0.714 5.064 4.350 -0.000 0.000 0.291 209 T C 0.468 175.162 174.700 -0.009 0.000 1.045 209 T CA -0.413 61.685 62.100 -0.002 0.000 1.015 209 T CB 1.809 70.659 68.868 -0.030 0.000 1.103 209 T HN 0.440 nan 8.240 nan 0.000 0.496 210 A N 1.289 124.097 122.820 -0.020 0.000 2.574 210 A HA 0.457 4.777 4.320 -0.000 0.000 0.246 210 A C 0.071 177.635 177.584 -0.034 0.000 1.025 210 A CA -0.239 51.782 52.037 -0.027 0.000 1.043 210 A CB 0.011 19.000 19.000 -0.018 0.000 1.177 210 A HN 0.582 nan 8.150 nan 0.000 0.526 211 V N 1.413 121.306 119.914 -0.036 0.000 2.673 211 V HA 0.128 4.248 4.120 -0.000 0.000 0.303 211 V C -0.083 175.981 176.094 -0.051 0.000 1.046 211 V CA 0.349 62.628 62.300 -0.035 0.000 1.126 211 V CB 0.787 32.594 31.823 -0.027 0.000 0.934 211 V HN 0.430 nan 8.190 nan 0.000 0.487 212 D N 3.327 123.703 120.400 -0.041 0.000 2.233 212 D HA 0.374 5.014 4.640 -0.000 0.000 0.240 212 D C -0.117 176.154 176.300 -0.049 0.000 1.074 212 D CA -0.275 53.691 54.000 -0.057 0.000 0.838 212 D CB 0.900 41.675 40.800 -0.041 0.000 1.124 212 D HN 0.415 nan 8.370 nan 0.000 0.475 213 K N 2.724 123.078 120.400 -0.077 0.000 2.235 213 K HA 0.297 4.617 4.320 -0.000 0.000 0.266 213 K C -0.264 176.309 176.600 -0.046 0.000 0.980 213 K CA -0.764 55.494 56.287 -0.049 0.000 0.849 213 K CB 1.540 34.011 32.500 -0.048 0.000 1.098 213 K HN 0.302 nan 8.250 nan 0.000 0.445 214 K N 2.971 123.379 120.400 0.012 0.000 2.355 214 K HA 0.227 4.547 4.320 -0.000 0.000 0.270 214 K C 0.324 176.972 176.600 0.081 0.000 1.003 214 K CA -0.020 56.304 56.287 0.063 0.000 0.957 214 K CB 0.603 33.168 32.500 0.108 0.000 0.939 214 K HN 0.386 nan 8.250 nan 0.000 0.482 215 I N 1.677 122.318 120.570 0.118 0.000 2.664 215 I HA 0.154 4.324 4.170 -0.000 0.000 0.308 215 I C -0.096 176.296 176.117 0.457 0.000 0.984 215 I CA -1.284 60.118 61.300 0.170 0.000 1.213 215 I CB 1.653 39.606 38.000 -0.078 0.000 1.379 215 I HN 0.242 nan 8.210 nan 0.000 0.501 216 V N 3.886 124.011 119.914 0.352 0.000 2.439 216 V HA 0.280 4.400 4.120 -0.000 0.000 0.282 216 V C -2.349 173.929 176.094 0.307 0.000 1.039 216 V CA -2.052 60.417 62.300 0.281 0.000 0.913 216 V CB 0.717 32.629 31.823 0.149 0.000 0.983 216 V HN 0.579 nan 8.190 nan 0.000 0.460 217 P HA 0.262 nan 4.420 nan 0.000 0.265 217 P C -0.218 177.119 177.300 0.063 0.000 1.222 217 P CA -0.079 63.057 63.100 0.061 0.000 0.767 217 P CB 0.460 32.123 31.700 -0.063 0.000 0.801 218 R N 0.000 120.546 120.500 0.076 0.000 2.786 218 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 218 R CA 0.000 56.138 56.100 0.064 0.000 0.921 218 R CB 0.000 30.348 30.300 0.081 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535