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 3ofo_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.628 177.584 0.073 0.000 1.274 1 A CA 0.000 52.070 52.037 0.056 0.000 0.836 1 A CB 0.000 19.033 19.000 0.055 0.000 0.831 2 R N 0.202 120.746 120.500 0.073 0.000 2.644 2 R HA 0.026 4.366 4.340 -0.000 0.000 0.265 2 R C 0.854 177.217 176.300 0.106 0.000 0.985 2 R CA 0.700 56.857 56.100 0.094 0.000 1.097 2 R CB -0.349 29.995 30.300 0.073 0.000 0.931 2 R HN 0.766 nan 8.270 nan 0.000 0.419 3 Y N 2.234 122.551 120.300 0.028 0.000 2.092 3 Y HA -0.232 4.317 4.550 -0.000 0.000 0.282 3 Y C 1.366 177.278 175.900 0.019 0.000 1.126 3 Y CA 1.897 60.009 58.100 0.021 0.000 1.111 3 Y CB 0.029 38.500 38.460 0.018 0.000 0.987 3 Y HN 0.487 nan 8.280 nan 0.000 0.489 4 L N -1.661 119.350 121.223 -0.354 0.000 4.610 4 L HA -0.181 4.159 4.340 -0.000 0.000 0.397 4 L C 0.867 177.440 176.870 -0.494 0.000 0.806 4 L CA 1.046 55.681 54.840 -0.343 0.000 2.169 4 L CB -2.101 39.827 42.059 -0.220 0.000 1.402 4 L HN 0.560 nan 8.230 nan 0.000 0.603 5 G N -1.363 106.739 108.800 -1.163 0.000 2.535 5 G HA2 0.590 4.550 3.960 -0.000 0.000 0.303 5 G HA3 0.590 4.550 3.960 -0.000 0.000 0.303 5 G C -2.349 172.580 174.900 0.049 0.000 1.237 5 G CA -1.132 43.656 45.100 -0.520 0.000 0.986 5 G HN -0.003 nan 8.290 nan 0.000 0.494 6 P HA -0.084 nan 4.420 nan 0.000 0.243 6 P C 0.683 178.133 177.300 0.250 0.000 1.107 6 P CA 0.578 63.775 63.100 0.162 0.000 0.848 6 P CB 0.105 31.878 31.700 0.122 0.000 0.771 7 K N 3.195 123.713 120.400 0.198 0.000 2.097 7 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 7 K C 1.455 178.090 176.600 0.059 0.000 1.050 7 K CA 0.890 57.261 56.287 0.140 0.000 0.938 7 K CB -0.404 32.163 32.500 0.111 0.000 0.718 7 K HN 0.177 nan 8.250 nan 0.000 0.442 8 L N 2.195 123.453 121.223 0.058 0.000 2.027 8 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 8 L C 2.563 179.450 176.870 0.028 0.000 1.074 8 L CA 1.690 56.551 54.840 0.035 0.000 0.745 8 L CB -1.247 40.831 42.059 0.031 0.000 0.898 8 L HN 0.305 nan 8.230 nan 0.000 0.433 9 K N 0.003 120.429 120.400 0.042 0.000 2.107 9 K HA -0.234 4.086 4.320 -0.000 0.000 0.211 9 K C 2.178 178.786 176.600 0.013 0.000 1.049 9 K CA 1.449 57.758 56.287 0.037 0.000 0.927 9 K CB -0.093 32.444 32.500 0.063 0.000 0.714 9 K HN 0.195 nan 8.250 nan 0.000 0.452 10 L N -0.152 121.064 121.223 -0.012 0.000 1.943 10 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 10 L C 2.573 179.417 176.870 -0.043 0.000 1.074 10 L CA 1.649 56.447 54.840 -0.070 0.000 0.759 10 L CB -0.789 41.166 42.059 -0.173 0.000 0.888 10 L HN 0.251 nan 8.230 nan 0.000 0.433 11 S N -0.885 114.799 115.700 -0.026 0.000 2.428 11 S HA -0.246 4.224 4.470 -0.000 0.000 0.240 11 S C 2.079 176.683 174.600 0.006 0.000 1.036 11 S CA 1.394 59.594 58.200 0.000 0.000 1.009 11 S CB -0.201 63.012 63.200 0.023 0.000 0.803 11 S HN 0.244 nan 8.310 nan 0.000 0.486 12 R N -0.033 120.470 120.500 0.005 0.000 2.061 12 R HA -0.016 4.324 4.340 -0.000 0.000 0.230 12 R C 2.570 178.872 176.300 0.004 0.000 1.140 12 R CA 1.511 57.616 56.100 0.009 0.000 0.940 12 R CB -0.387 29.921 30.300 0.013 0.000 0.839 12 R HN 0.209 nan 8.270 nan 0.000 0.429 13 R N 1.587 122.085 120.500 -0.002 0.000 2.091 13 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 13 R C 1.566 177.860 176.300 -0.011 0.000 1.136 13 R CA 1.711 57.808 56.100 -0.005 0.000 0.959 13 R CB -0.299 29.994 30.300 -0.011 0.000 0.856 13 R HN 0.187 nan 8.270 nan 0.000 0.437 14 E N -0.172 120.017 120.200 -0.019 0.000 2.516 14 E HA 0.067 4.417 4.350 -0.000 0.000 0.199 14 E C 0.526 177.123 176.600 -0.006 0.000 1.069 14 E CA 0.831 57.218 56.400 -0.021 0.000 0.876 14 E CB -0.376 29.306 29.700 -0.030 0.000 0.843 14 E HN 0.534 nan 8.360 nan 0.000 0.530 15 G N 1.625 110.426 108.800 0.002 0.000 2.367 15 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.295 15 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.295 15 G C -0.110 174.801 174.900 0.019 0.000 1.019 15 G CA 0.962 46.069 45.100 0.010 0.000 1.224 15 G HN 0.228 nan 8.290 nan 0.000 0.510 16 T N -0.667 113.904 114.554 0.028 0.000 2.886 16 T HA 0.274 4.623 4.350 -0.000 0.000 0.341 16 T C -1.274 173.468 174.700 0.070 0.000 1.839 16 T CA -0.432 61.698 62.100 0.050 0.000 1.052 16 T CB 1.419 70.319 68.868 0.052 0.000 1.715 16 T HN 0.334 nan 8.240 nan 0.000 0.504 17 D N 0.956 121.421 120.400 0.108 0.000 2.350 17 D HA 0.375 5.015 4.640 -0.000 0.000 0.249 17 D C 0.405 176.876 176.300 0.286 0.000 1.119 17 D CA -0.123 53.968 54.000 0.151 0.000 0.886 17 D CB 0.763 41.624 40.800 0.102 0.000 1.195 17 D HN 0.415 nan 8.370 nan 0.000 0.437 18 L N 3.314 124.702 121.223 0.275 0.000 3.016 18 L HA 0.231 4.571 4.340 -0.000 0.000 0.267 18 L C -0.192 176.908 176.870 0.384 0.000 1.182 18 L CA -0.449 54.533 54.840 0.236 0.000 0.997 18 L CB 0.061 42.158 42.059 0.064 0.000 1.354 18 L HN 0.354 nan 8.230 nan 0.000 0.569 19 F N 0.030 119.963 119.950 -0.028 0.000 2.803 19 F HA -0.233 4.294 4.527 -0.000 0.000 0.323 19 F C 0.681 176.447 175.800 -0.057 0.000 1.033 19 F CA 0.318 58.304 58.000 -0.023 0.000 1.066 19 F CB -2.056 36.928 39.000 -0.026 0.000 1.283 19 F HN 0.000 nan 8.300 nan 0.000 0.816 20 L N -0.575 120.715 121.223 0.111 0.000 2.717 20 L HA 0.156 4.496 4.340 -0.000 0.000 0.239 20 L C 2.002 178.903 176.870 0.052 0.000 1.086 20 L CA 0.296 55.169 54.840 0.056 0.000 0.897 20 L CB 0.090 42.170 42.059 0.036 0.000 1.214 20 L HN 0.179 nan 8.230 nan 0.000 0.508 21 K N 0.372 120.798 120.400 0.043 0.000 2.455 21 K HA 0.177 4.497 4.320 -0.000 0.000 0.206 21 K C 1.149 177.765 176.600 0.026 0.000 1.027 21 K CA 0.074 56.380 56.287 0.033 0.000 1.113 21 K CB 0.500 33.012 32.500 0.020 0.000 0.850 21 K HN 0.019 nan 8.250 nan 0.000 0.503 22 S N 0.493 116.219 115.700 0.044 0.000 2.434 22 S HA -0.278 4.192 4.470 -0.000 0.000 0.250 22 S C 1.631 176.245 174.600 0.023 0.000 1.102 22 S CA 1.702 59.925 58.200 0.037 0.000 1.104 22 S CB -0.853 62.454 63.200 0.177 0.000 0.957 22 S HN 0.688 nan 8.310 nan 0.000 0.456 23 G N 1.701 110.528 108.800 0.044 0.000 3.164 23 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.708 23 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.708 23 G C 1.096 175.997 174.900 0.002 0.000 0.965 23 G CA 1.574 46.690 45.100 0.027 0.000 0.779 23 G HN 0.431 nan 8.290 nan 0.000 1.074 24 V N 1.881 121.791 119.914 -0.006 0.000 2.265 24 V HA -0.025 4.094 4.120 -0.000 0.000 0.224 24 V C 2.559 178.634 176.094 -0.031 0.000 1.023 24 V CA 2.999 65.288 62.300 -0.017 0.000 1.011 24 V CB -0.934 30.881 31.823 -0.014 0.000 0.651 24 V HN 0.906 nan 8.190 nan 0.000 0.466 25 R N 0.836 121.316 120.500 -0.033 0.000 0.783 25 R HA 0.567 4.907 4.340 -0.000 0.000 0.060 25 R C 0.728 176.990 176.300 -0.063 0.000 0.533 25 R CA 0.730 56.802 56.100 -0.046 0.000 2.119 25 R CB -0.785 29.493 30.300 -0.038 0.000 0.516 25 R HN 0.819 nan 8.270 nan 0.000 0.787 26 A N -1.014 121.768 122.820 -0.063 0.000 3.854 26 A HA -0.005 4.315 4.320 -0.000 0.000 0.202 26 A C -0.320 177.208 177.584 -0.094 0.000 1.591 26 A CA -0.209 51.781 52.037 -0.079 0.000 1.092 26 A CB -1.406 17.527 19.000 -0.112 0.000 0.786 26 A HN 0.788 nan 8.150 nan 0.000 0.373 27 I N 1.267 121.746 120.570 -0.151 0.000 3.775 27 I HA -0.334 3.836 4.170 -0.000 0.000 0.126 27 I C 0.764 176.841 176.117 -0.068 0.000 1.037 27 I CA 1.456 62.674 61.300 -0.136 0.000 2.738 27 I CB -2.212 35.711 38.000 -0.128 0.000 1.374 27 I HN 1.222 nan 8.210 nan 0.000 0.342 28 D N 0.710 121.081 120.400 -0.049 0.000 3.386 28 D HA -0.319 4.321 4.640 -0.000 0.000 0.179 28 D C 0.414 176.701 176.300 -0.022 0.000 1.267 28 D CA 1.554 55.540 54.000 -0.023 0.000 0.931 28 D CB -0.809 39.986 40.800 -0.008 0.000 0.533 28 D HN 0.584 nan 8.370 nan 0.000 0.543 29 T N -1.629 112.918 114.554 -0.012 0.000 0.541 29 T HA -0.039 4.311 4.350 -0.000 0.000 0.774 29 T C -0.024 174.670 174.700 -0.010 0.000 0.992 29 T CA 1.689 63.783 62.100 -0.010 0.000 4.077 29 T CB -0.542 68.318 68.868 -0.013 0.000 2.303 29 T HN 1.182 nan 8.240 nan 0.000 0.398 30 K N -1.574 118.822 120.400 -0.007 0.000 3.239 30 K HA -0.136 4.184 4.320 -0.000 0.000 0.270 30 K C 0.627 177.226 176.600 -0.002 0.000 1.049 30 K CA 1.304 57.588 56.287 -0.005 0.000 0.769 30 K CB -2.243 30.253 32.500 -0.008 0.000 1.305 30 K HN 1.316 nan 8.250 nan 0.000 0.469 31 C N -4.017 115.283 119.300 0.001 0.000 5.362 31 C HA 0.408 4.868 4.460 -0.000 0.000 0.423 31 C C 0.455 175.449 174.990 0.006 0.000 0.913 31 C CA 0.414 59.435 59.018 0.005 0.000 2.429 31 C CB 0.499 28.242 27.740 0.006 0.000 2.750 31 C HN 0.511 nan 8.230 nan 0.000 0.380 32 K N -0.647 119.756 120.400 0.005 0.000 3.149 32 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 32 K C -0.227 176.377 176.600 0.007 0.000 1.233 32 K CA 0.791 57.081 56.287 0.005 0.000 0.827 32 K CB -2.006 30.498 32.500 0.007 0.000 2.024 32 K HN 0.821 nan 8.250 nan 0.000 0.619 33 I N 2.190 122.764 120.570 0.007 0.000 3.266 33 I HA -0.234 3.936 4.170 -0.000 0.000 0.204 33 I C 0.817 176.940 176.117 0.010 0.000 0.991 33 I CA 2.332 63.638 61.300 0.009 0.000 2.484 33 I CB -0.457 37.547 38.000 0.007 0.000 1.054 33 I HN 0.563 nan 8.210 nan 0.000 0.523 34 E N 2.668 122.875 120.200 0.012 0.000 2.477 34 E HA -0.163 4.187 4.350 -0.000 0.000 0.228 34 E C 0.242 176.851 176.600 0.015 0.000 0.900 34 E CA 0.824 57.232 56.400 0.013 0.000 2.377 34 E CB -1.006 28.701 29.700 0.012 0.000 2.818 34 E HN 0.565 nan 8.360 nan 0.000 0.946 35 Q N 1.009 120.817 119.800 0.013 0.000 2.185 35 Q HA 0.444 4.783 4.340 -0.000 0.000 0.179 35 Q C -0.314 175.695 176.000 0.015 0.000 0.810 35 Q CA 0.802 56.613 55.803 0.014 0.000 1.021 35 Q CB -0.104 28.640 28.738 0.011 0.000 1.244 35 Q HN 0.479 nan 8.270 nan 0.000 0.404 36 A N -0.411 122.420 122.820 0.018 0.000 1.953 36 A HA 0.145 4.465 4.320 -0.000 0.000 0.232 36 A C -2.378 175.219 177.584 0.023 0.000 2.799 36 A CA -0.734 51.315 52.037 0.020 0.000 2.066 36 A CB -0.293 18.713 19.000 0.009 0.000 0.321 36 A HN 0.135 nan 8.150 nan 0.000 0.918 37 P HA 0.044 nan 4.420 nan 0.000 0.234 37 P C 1.243 178.562 177.300 0.032 0.000 1.162 37 P CA 2.216 65.331 63.100 0.026 0.000 0.759 37 P CB 0.368 32.083 31.700 0.024 0.000 0.813 38 G N -1.531 107.291 108.800 0.037 0.000 3.481 38 G HA2 0.078 4.038 3.960 -0.000 0.000 0.180 38 G HA3 0.078 4.038 3.960 -0.000 0.000 0.180 38 G C 0.128 175.045 174.900 0.027 0.000 1.345 38 G CA 0.173 45.298 45.100 0.041 0.000 1.104 38 G HN 0.066 nan 8.290 nan 0.000 0.749 39 Q N -0.964 118.856 119.800 0.033 0.000 2.101 39 Q HA 0.138 4.478 4.340 -0.000 0.000 0.236 39 Q C 0.190 176.118 176.000 -0.121 0.000 0.772 39 Q CA 0.008 55.790 55.803 -0.034 0.000 0.944 39 Q CB 0.832 29.549 28.738 -0.035 0.000 1.171 39 Q HN 0.625 nan 8.270 nan 0.000 0.463 40 H N -0.574 118.502 119.070 0.010 0.000 2.486 40 H HA 0.243 4.799 4.556 -0.000 0.000 0.284 40 H C 1.295 176.628 175.328 0.009 0.000 1.103 40 H CA 0.519 56.572 56.048 0.009 0.000 1.089 40 H CB 0.787 30.555 29.762 0.009 0.000 1.603 40 H HN 0.339 nan 8.280 nan 0.000 0.557 41 G N 0.801 109.652 108.800 0.085 0.000 2.517 41 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.222 41 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.222 41 G C 1.679 176.610 174.900 0.051 0.000 1.109 41 G CA 0.953 46.088 45.100 0.058 0.000 0.746 41 G HN 0.425 nan 8.290 nan 0.000 0.576 42 A N -0.281 122.569 122.820 0.050 0.000 2.169 42 A HA 0.269 4.589 4.320 -0.000 0.000 0.212 42 A C 1.606 179.219 177.584 0.049 0.000 1.153 42 A CA -0.156 51.905 52.037 0.040 0.000 0.756 42 A CB -0.024 18.992 19.000 0.027 0.000 0.813 42 A HN 0.240 nan 8.150 nan 0.000 0.471 43 R N 0.661 121.205 120.500 0.074 0.000 2.756 43 R HA 0.015 4.355 4.340 -0.000 0.000 0.264 43 R C 0.137 176.459 176.300 0.037 0.000 1.026 43 R CA 0.090 56.227 56.100 0.063 0.000 1.121 43 R CB 0.305 30.646 30.300 0.068 0.000 0.999 43 R HN 0.294 nan 8.270 nan 0.000 0.449 44 K N 4.341 124.757 120.400 0.027 0.000 2.127 44 K HA 0.153 4.473 4.320 -0.000 0.000 0.261 44 K C -2.056 174.553 176.600 0.014 0.000 1.129 44 K CA -1.487 54.812 56.287 0.019 0.000 0.993 44 K CB 0.264 32.774 32.500 0.016 0.000 1.410 44 K HN 0.175 nan 8.250 nan 0.000 0.380 45 P HA 0.021 nan 4.420 nan 0.000 0.263 45 P C -0.902 176.404 177.300 0.010 0.000 1.345 45 P CA 0.095 63.201 63.100 0.011 0.000 1.119 45 P CB 0.157 31.865 31.700 0.012 0.000 1.363 46 R N 3.184 123.689 120.500 0.009 0.000 4.576 46 R HA 0.129 4.469 4.340 -0.000 0.000 0.185 46 R C 0.678 176.986 176.300 0.013 0.000 1.837 46 R CA -0.343 55.763 56.100 0.010 0.000 1.520 46 R CB -0.671 29.634 30.300 0.009 0.000 1.403 46 R HN 0.523 nan 8.270 nan 0.000 0.831 47 L N -0.652 120.579 121.223 0.015 0.000 2.397 47 L HA 0.247 4.587 4.340 -0.000 0.000 0.271 47 L C 0.813 177.701 176.870 0.029 0.000 1.148 47 L CA -0.447 54.407 54.840 0.023 0.000 0.825 47 L CB 1.106 43.176 42.059 0.019 0.000 1.117 47 L HN 0.268 nan 8.230 nan 0.000 0.456 48 S N 2.115 117.845 115.700 0.049 0.000 2.650 48 S HA -0.046 4.424 4.470 -0.000 0.000 0.251 48 S C 0.794 175.430 174.600 0.060 0.000 1.325 48 S CA 0.365 58.601 58.200 0.060 0.000 0.967 48 S CB 0.560 63.812 63.200 0.085 0.000 1.000 48 S HN 0.923 nan 8.310 nan 0.000 0.584 49 D N -0.739 119.702 120.400 0.069 0.000 2.110 49 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 49 D C 1.853 178.192 176.300 0.065 0.000 0.975 49 D CA 1.375 55.406 54.000 0.052 0.000 0.839 49 D CB -0.424 40.407 40.800 0.053 0.000 0.996 49 D HN 0.736 nan 8.370 nan 0.000 0.464 50 Y N 1.355 121.647 120.300 -0.014 0.000 2.114 50 Y HA -0.214 4.336 4.550 -0.000 0.000 0.282 50 Y C 2.138 178.028 175.900 -0.018 0.000 1.165 50 Y CA 2.550 60.642 58.100 -0.014 0.000 1.148 50 Y CB -0.692 37.765 38.460 -0.006 0.000 0.972 50 Y HN -0.025 nan 8.280 nan 0.000 0.504 51 G N 0.411 109.298 108.800 0.144 0.000 2.672 51 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.218 51 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.218 51 G C 1.768 176.611 174.900 -0.094 0.000 1.238 51 G CA 2.602 47.724 45.100 0.038 0.000 0.791 51 G HN 0.703 nan 8.290 nan 0.000 0.606 52 V N -0.414 119.462 119.914 -0.063 0.000 2.343 52 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 52 V C 2.511 178.523 176.094 -0.137 0.000 1.051 52 V CA 2.805 65.057 62.300 -0.081 0.000 1.036 52 V CB -0.697 31.095 31.823 -0.052 0.000 0.654 52 V HN 0.523 nan 8.190 nan 0.000 0.451 53 Q N -0.237 119.464 119.800 -0.165 0.000 2.181 53 Q HA -0.176 4.164 4.340 -0.000 0.000 0.205 53 Q C 2.190 178.023 176.000 -0.279 0.000 0.980 53 Q CA 2.313 57.993 55.803 -0.206 0.000 0.862 53 Q CB -0.159 28.474 28.738 -0.175 0.000 0.905 53 Q HN 0.856 nan 8.270 nan 0.000 0.429 54 L N -0.319 120.670 121.223 -0.389 0.000 2.071 54 L HA -0.051 4.289 4.340 -0.000 0.000 0.201 54 L C 2.379 179.105 176.870 -0.241 0.000 1.076 54 L CA 1.052 55.651 54.840 -0.401 0.000 0.755 54 L CB -0.277 41.412 42.059 -0.617 0.000 0.915 54 L HN 0.108 nan 8.230 nan 0.000 0.445 55 R N 0.307 120.691 120.500 -0.193 0.000 2.204 55 R HA -0.271 4.069 4.340 -0.000 0.000 0.253 55 R C 1.990 178.218 176.300 -0.120 0.000 1.172 55 R CA 1.826 57.850 56.100 -0.127 0.000 0.994 55 R CB -0.302 29.946 30.300 -0.088 0.000 0.874 55 R HN 0.561 nan 8.270 nan 0.000 0.462 56 E N 0.472 120.591 120.200 -0.134 0.000 2.008 56 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 56 E C 1.588 178.114 176.600 -0.124 0.000 0.986 56 E CA 2.088 58.420 56.400 -0.114 0.000 0.807 56 E CB -0.149 29.480 29.700 -0.119 0.000 0.766 56 E HN 0.331 nan 8.360 nan 0.000 0.450 57 K N 0.267 120.573 120.400 -0.157 0.000 2.209 57 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 57 K C 2.156 178.595 176.600 -0.267 0.000 1.048 57 K CA 1.573 57.760 56.287 -0.167 0.000 0.940 57 K CB -0.415 31.980 32.500 -0.174 0.000 0.729 57 K HN 0.069 nan 8.250 nan 0.000 0.451 58 Q N 1.447 121.115 119.800 -0.219 0.000 2.002 58 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 58 Q C 1.980 177.865 176.000 -0.192 0.000 0.988 58 Q CA 2.044 57.718 55.803 -0.214 0.000 0.843 58 Q CB -0.242 28.407 28.738 -0.149 0.000 0.908 58 Q HN 0.432 nan 8.270 nan 0.000 0.420 59 K N -0.436 119.883 120.400 -0.134 0.000 1.998 59 K HA -0.250 4.070 4.320 -0.000 0.000 0.228 59 K C 1.860 178.408 176.600 -0.087 0.000 1.053 59 K CA 2.549 58.781 56.287 -0.093 0.000 0.988 59 K CB -0.722 31.742 32.500 -0.060 0.000 0.735 59 K HN 0.217 nan 8.250 nan 0.000 0.448 60 V N 1.090 120.959 119.914 -0.075 0.000 2.313 60 V HA -0.323 3.797 4.120 -0.000 0.000 0.253 60 V C 2.604 178.677 176.094 -0.035 0.000 1.070 60 V CA 2.456 64.746 62.300 -0.016 0.000 1.057 60 V CB -0.745 31.074 31.823 -0.006 0.000 0.653 60 V HN 0.389 nan 8.190 nan 0.000 0.450 61 R N -0.585 119.747 120.500 -0.280 0.000 2.092 61 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 61 R C 2.533 178.762 176.300 -0.117 0.000 1.119 61 R CA 1.032 56.931 56.100 -0.334 0.000 0.970 61 R CB -0.233 29.685 30.300 -0.636 0.000 0.864 61 R HN 0.358 nan 8.270 nan 0.000 0.440 62 R N 0.639 121.059 120.500 -0.133 0.000 2.189 62 R HA -0.048 4.292 4.340 -0.000 0.000 0.223 62 R C 1.980 178.240 176.300 -0.067 0.000 1.092 62 R CA 0.811 56.834 56.100 -0.129 0.000 0.989 62 R CB -0.629 29.574 30.300 -0.162 0.000 0.876 62 R HN 0.400 nan 8.270 nan 0.000 0.457 63 I N -1.643 118.929 120.570 0.004 0.000 3.228 63 I HA -0.051 4.119 4.170 -0.000 0.000 0.279 63 I C 0.454 176.551 176.117 -0.033 0.000 1.221 63 I CA 0.783 62.076 61.300 -0.012 0.000 1.458 63 I CB 0.250 38.248 38.000 -0.005 0.000 1.105 63 I HN -0.060 nan 8.210 nan 0.000 0.445 64 Y N 1.728 121.988 120.300 -0.066 0.000 2.449 64 Y HA 0.412 4.962 4.550 -0.000 0.000 0.254 64 Y C 1.550 177.450 175.900 -0.000 0.000 1.140 64 Y CA 0.155 58.238 58.100 -0.028 0.000 1.272 64 Y CB 0.191 38.668 38.460 0.030 0.000 1.114 64 Y HN 0.283 nan 8.280 nan 0.000 0.525 65 G N 1.314 110.181 108.800 0.112 0.000 2.351 65 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.297 65 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.297 65 G C -0.639 174.345 174.900 0.139 0.000 1.054 65 G CA 0.285 45.436 45.100 0.084 0.000 1.123 65 G HN 0.132 nan 8.290 nan 0.000 0.512 66 V N 0.852 120.853 119.914 0.146 0.000 2.769 66 V HA 0.737 4.857 4.120 -0.000 0.000 0.312 66 V C 0.687 176.852 176.094 0.120 0.000 1.061 66 V CA -0.970 61.448 62.300 0.197 0.000 0.931 66 V CB 2.191 34.233 31.823 0.365 0.000 1.010 66 V HN 0.399 nan 8.190 nan 0.000 0.433 67 L N 1.532 122.838 121.223 0.138 0.000 2.332 67 L HA 0.499 4.838 4.340 -0.000 0.000 0.269 67 L C 1.450 178.396 176.870 0.127 0.000 1.016 67 L CA -0.613 54.285 54.840 0.096 0.000 0.809 67 L CB 1.550 43.661 42.059 0.087 0.000 1.280 67 L HN 0.657 nan 8.230 nan 0.000 0.447 68 E N 0.824 121.078 120.200 0.091 0.000 2.035 68 E HA -0.293 4.057 4.350 -0.000 0.000 0.204 68 E C 1.902 178.576 176.600 0.124 0.000 1.025 68 E CA 1.683 58.156 56.400 0.120 0.000 0.835 68 E CB -0.079 29.660 29.700 0.065 0.000 0.764 68 E HN 0.443 nan 8.360 nan 0.000 0.457 69 R N 1.017 121.552 120.500 0.059 0.000 2.113 69 R HA -0.211 4.129 4.340 -0.000 0.000 0.244 69 R C 2.371 178.678 176.300 0.011 0.000 1.142 69 R CA 2.298 58.410 56.100 0.019 0.000 0.953 69 R CB -0.485 29.815 30.300 -0.000 0.000 0.860 69 R HN 0.200 nan 8.270 nan 0.000 0.438 70 Q N -1.453 118.362 119.800 0.025 0.000 2.170 70 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 70 Q C 1.791 177.777 176.000 -0.024 0.000 0.976 70 Q CA 1.782 57.548 55.803 -0.061 0.000 0.858 70 Q CB -0.137 28.595 28.738 -0.010 0.000 0.907 70 Q HN 0.449 nan 8.270 nan 0.000 0.433 71 F N 0.321 120.303 119.950 0.052 0.000 2.118 71 F HA -0.136 4.391 4.527 -0.000 0.000 0.293 71 F C 2.167 178.092 175.800 0.209 0.000 1.102 71 F CA 0.807 58.929 58.000 0.203 0.000 1.247 71 F CB 0.082 39.200 39.000 0.198 0.000 1.017 71 F HN -0.027 nan 8.300 nan 0.000 0.475 72 R N 1.019 121.657 120.500 0.230 0.000 2.113 72 R HA -0.240 4.100 4.340 -0.000 0.000 0.244 72 R C 1.725 178.040 176.300 0.025 0.000 1.142 72 R CA 2.017 58.130 56.100 0.021 0.000 0.953 72 R CB -1.962 28.261 30.300 -0.128 0.000 0.860 72 R HN 0.510 nan 8.270 nan 0.000 0.438 73 N N -0.288 118.396 118.700 -0.027 0.000 2.025 73 N HA -0.195 4.545 4.740 -0.000 0.000 0.194 73 N C 1.783 177.275 175.510 -0.030 0.000 1.044 73 N CA 1.287 54.296 53.050 -0.068 0.000 0.851 73 N CB -0.366 38.019 38.487 -0.170 0.000 1.036 73 N HN 0.115 nan 8.380 nan 0.000 0.422 74 Y N 0.628 120.889 120.300 -0.064 0.000 2.096 74 Y HA -0.319 4.231 4.550 -0.000 0.000 0.278 74 Y C 2.409 178.231 175.900 -0.131 0.000 1.192 74 Y CA 1.389 59.406 58.100 -0.138 0.000 1.143 74 Y CB -1.130 37.179 38.460 -0.251 0.000 0.963 74 Y HN 0.236 nan 8.280 nan 0.000 0.505 75 Y N 0.843 121.094 120.300 -0.081 0.000 2.114 75 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 75 Y C 2.273 178.167 175.900 -0.011 0.000 1.143 75 Y CA 1.863 59.929 58.100 -0.056 0.000 1.135 75 Y CB -0.482 38.030 38.460 0.087 0.000 0.980 75 Y HN -0.012 nan 8.280 nan 0.000 0.499 76 K N -0.130 120.485 120.400 0.358 0.000 2.032 76 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 76 K C 2.051 178.674 176.600 0.038 0.000 1.048 76 K CA 1.859 58.277 56.287 0.219 0.000 0.927 76 K CB -0.311 32.265 32.500 0.127 0.000 0.712 76 K HN 0.311 nan 8.250 nan 0.000 0.441 77 E N 1.259 121.469 120.200 0.016 0.000 2.085 77 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 77 E C 1.728 178.290 176.600 -0.063 0.000 0.994 77 E CA 1.624 58.016 56.400 -0.014 0.000 0.801 77 E CB -0.207 29.501 29.700 0.014 0.000 0.743 77 E HN 0.276 nan 8.360 nan 0.000 0.453 78 A N 1.041 123.792 122.820 -0.115 0.000 1.859 78 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 78 A C 2.539 179.984 177.584 -0.231 0.000 1.198 78 A CA 2.716 54.628 52.037 -0.208 0.000 0.629 78 A CB -1.416 17.383 19.000 -0.335 0.000 0.830 78 A HN 0.462 nan 8.150 nan 0.000 0.446 79 A N -0.948 121.682 122.820 -0.318 0.000 2.019 79 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 79 A C 2.221 179.741 177.584 -0.106 0.000 1.164 79 A CA 1.636 53.531 52.037 -0.237 0.000 0.644 79 A CB -0.504 18.362 19.000 -0.223 0.000 0.805 79 A HN 0.579 nan 8.150 nan 0.000 0.449 80 R N -0.190 120.265 120.500 -0.075 0.000 2.082 80 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 80 R C 0.128 176.399 176.300 -0.049 0.000 1.140 80 R CA 0.742 56.816 56.100 -0.043 0.000 0.920 80 R CB -0.713 29.569 30.300 -0.030 0.000 0.828 80 R HN 0.461 nan 8.270 nan 0.000 0.430 81 L N 2.936 124.126 121.223 -0.056 0.000 2.615 81 L HA -0.083 4.257 4.340 -0.000 0.000 0.284 81 L C 0.782 177.618 176.870 -0.057 0.000 1.237 81 L CA 0.496 55.304 54.840 -0.053 0.000 0.905 81 L CB -0.057 41.966 42.059 -0.059 0.000 1.149 81 L HN 0.259 nan 8.230 nan 0.000 0.499 82 K N 2.295 122.669 120.400 -0.044 0.000 2.230 82 K HA 0.421 4.741 4.320 -0.000 0.000 0.253 82 K C 0.286 176.856 176.600 -0.048 0.000 1.008 82 K CA 0.527 56.789 56.287 -0.042 0.000 0.910 82 K CB 0.589 33.071 32.500 -0.031 0.000 0.994 82 K HN 0.826 nan 8.250 nan 0.000 0.495 83 G N 1.561 110.333 108.800 -0.047 0.000 3.067 83 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 83 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 83 G C -0.649 174.213 174.900 -0.064 0.000 1.119 83 G CA -0.361 44.708 45.100 -0.052 0.000 0.790 83 G HN 0.953 nan 8.290 nan 0.000 0.605 84 N N 1.612 120.277 118.700 -0.058 0.000 2.047 84 N HA 0.046 4.786 4.740 -0.000 0.000 0.292 84 N C 1.875 177.330 175.510 -0.091 0.000 1.356 84 N CA 1.416 54.429 53.050 -0.062 0.000 0.836 84 N CB 0.385 38.842 38.487 -0.050 0.000 1.113 84 N HN 0.642 nan 8.380 nan 0.000 0.495 85 T N 3.148 117.635 114.554 -0.112 0.000 2.624 85 T HA -0.257 4.093 4.350 -0.000 0.000 0.266 85 T C 1.837 176.420 174.700 -0.195 0.000 1.050 85 T CA 1.844 63.829 62.100 -0.190 0.000 1.163 85 T CB -0.998 67.731 68.868 -0.232 0.000 0.861 85 T HN 0.807 nan 8.240 nan 0.000 0.443 86 G N 1.904 110.630 108.800 -0.124 0.000 2.631 86 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.219 86 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.219 86 G C 1.379 176.213 174.900 -0.110 0.000 1.214 86 G CA 1.544 46.588 45.100 -0.093 0.000 0.785 86 G HN 0.762 nan 8.290 nan 0.000 0.596 87 E N 1.428 121.570 120.200 -0.096 0.000 2.012 87 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 87 E C 2.236 178.758 176.600 -0.130 0.000 1.007 87 E CA 1.433 57.773 56.400 -0.101 0.000 0.816 87 E CB -0.676 28.974 29.700 -0.083 0.000 0.762 87 E HN 0.516 nan 8.360 nan 0.000 0.451 88 N N 1.720 120.341 118.700 -0.133 0.000 2.348 88 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 88 N C 1.767 177.169 175.510 -0.179 0.000 1.019 88 N CA 0.914 53.879 53.050 -0.141 0.000 0.880 88 N CB -0.535 37.880 38.487 -0.120 0.000 0.965 88 N HN 0.162 nan 8.380 nan 0.000 0.437 89 L N 1.067 122.165 121.223 -0.208 0.000 1.951 89 L HA -0.127 4.213 4.340 -0.000 0.000 0.222 89 L C 1.965 178.665 176.870 -0.283 0.000 1.078 89 L CA 1.528 56.216 54.840 -0.254 0.000 0.778 89 L CB -1.246 40.666 42.059 -0.245 0.000 0.893 89 L HN 0.228 nan 8.230 nan 0.000 0.436 90 L N -0.358 120.725 121.223 -0.233 0.000 2.021 90 L HA -0.303 4.037 4.340 -0.000 0.000 0.215 90 L C 2.672 179.417 176.870 -0.209 0.000 1.074 90 L CA 1.737 56.440 54.840 -0.228 0.000 0.760 90 L CB -1.059 40.916 42.059 -0.139 0.000 0.889 90 L HN 0.511 nan 8.230 nan 0.000 0.433 91 A N -0.331 122.380 122.820 -0.180 0.000 1.858 91 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 91 A C 2.220 179.708 177.584 -0.160 0.000 1.190 91 A CA 1.359 53.303 52.037 -0.155 0.000 0.617 91 A CB -0.723 18.198 19.000 -0.132 0.000 0.827 91 A HN 0.269 nan 8.150 nan 0.000 0.443 92 L N -0.381 120.723 121.223 -0.199 0.000 1.991 92 L HA -0.251 4.089 4.340 -0.000 0.000 0.221 92 L C 2.651 179.279 176.870 -0.403 0.000 1.079 92 L CA 2.042 56.733 54.840 -0.248 0.000 0.778 92 L CB -1.377 40.530 42.059 -0.253 0.000 0.893 92 L HN 0.458 nan 8.230 nan 0.000 0.437 93 L N -0.744 120.167 121.223 -0.520 0.000 1.971 93 L HA -0.292 4.048 4.340 -0.000 0.000 0.215 93 L C 2.511 179.337 176.870 -0.073 0.000 1.072 93 L CA 1.647 56.183 54.840 -0.508 0.000 0.758 93 L CB -0.392 41.251 42.059 -0.694 0.000 0.889 93 L HN 0.248 nan 8.230 nan 0.000 0.433 94 E N -0.044 120.182 120.200 0.045 0.000 2.209 94 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 94 E C 1.947 178.648 176.600 0.170 0.000 0.993 94 E CA 1.107 57.626 56.400 0.199 0.000 0.819 94 E CB -0.332 29.424 29.700 0.092 0.000 0.745 94 E HN 0.480 nan 8.360 nan 0.000 0.477 95 G N 0.179 109.003 108.800 0.041 0.000 2.470 95 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.220 95 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.220 95 G C 0.450 175.365 174.900 0.025 0.000 1.121 95 G CA -0.075 45.016 45.100 -0.015 0.000 0.766 95 G HN 0.130 nan 8.290 nan 0.000 0.553 96 R N 0.106 120.649 120.500 0.072 0.000 2.504 96 R HA 0.072 4.412 4.340 -0.000 0.000 0.291 96 R C 1.482 177.879 176.300 0.161 0.000 0.974 96 R CA -0.322 55.860 56.100 0.136 0.000 1.077 96 R CB 0.665 31.067 30.300 0.171 0.000 0.926 96 R HN 0.285 nan 8.270 nan 0.000 0.407 97 L N 3.709 125.035 121.223 0.173 0.000 2.042 97 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 97 L C 1.622 178.588 176.870 0.159 0.000 1.076 97 L CA 2.380 57.319 54.840 0.165 0.000 0.749 97 L CB -0.298 41.856 42.059 0.159 0.000 0.893 97 L HN 0.751 nan 8.230 nan 0.000 0.432 98 D N -0.882 119.609 120.400 0.152 0.000 2.133 98 D HA -0.302 4.338 4.640 -0.000 0.000 0.195 98 D C 1.830 178.229 176.300 0.166 0.000 0.997 98 D CA 1.786 55.871 54.000 0.141 0.000 0.840 98 D CB -0.617 40.256 40.800 0.122 0.000 0.947 98 D HN 0.478 nan 8.370 nan 0.000 0.452 99 N N -0.060 118.743 118.700 0.171 0.000 2.058 99 N HA -0.152 4.587 4.740 -0.000 0.000 0.191 99 N C 1.665 177.346 175.510 0.284 0.000 1.037 99 N CA 1.712 54.872 53.050 0.184 0.000 0.848 99 N CB -0.306 38.298 38.487 0.194 0.000 1.021 99 N HN 0.108 nan 8.380 nan 0.000 0.422 100 V N -0.253 119.838 119.914 0.296 0.000 2.720 100 V HA -0.127 3.993 4.120 -0.000 0.000 0.256 100 V C 2.043 178.325 176.094 0.314 0.000 1.082 100 V CA 1.025 63.533 62.300 0.347 0.000 1.101 100 V CB -0.262 31.780 31.823 0.364 0.000 0.693 100 V HN 0.231 nan 8.190 nan 0.000 0.479 101 V N -1.286 118.799 119.914 0.285 0.000 2.649 101 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 101 V C 1.963 178.274 176.094 0.361 0.000 1.054 101 V CA 1.805 64.302 62.300 0.330 0.000 1.073 101 V CB -0.335 31.606 31.823 0.196 0.000 0.699 101 V HN 0.754 nan 8.190 nan 0.000 0.463 102 Y N 0.727 121.120 120.300 0.156 0.000 2.397 102 Y HA 0.046 4.596 4.550 -0.000 0.000 0.292 102 Y C 2.224 178.158 175.900 0.056 0.000 1.115 102 Y CA 0.982 59.140 58.100 0.097 0.000 1.208 102 Y CB 0.071 38.567 38.460 0.061 0.000 1.046 102 Y HN 0.065 nan 8.280 nan 0.000 0.552 103 R N 0.531 121.151 120.500 0.201 0.000 2.346 103 R HA 0.112 4.452 4.340 -0.000 0.000 0.199 103 R C 0.497 176.733 176.300 -0.107 0.000 1.015 103 R CA 0.806 56.937 56.100 0.053 0.000 1.058 103 R CB -0.416 30.024 30.300 0.234 0.000 0.921 103 R HN 0.476 nan 8.270 nan 0.000 0.475 104 M N -2.028 117.507 119.600 -0.108 0.000 2.511 104 M HA 0.237 4.717 4.480 -0.000 0.000 0.387 104 M C 0.676 176.641 176.300 -0.557 0.000 1.112 104 M CA 0.302 55.444 55.300 -0.262 0.000 0.921 104 M CB 1.523 34.112 32.600 -0.019 0.000 1.501 104 M HN 0.261 nan 8.290 nan 0.000 0.538 105 G N 0.656 109.204 108.800 -0.420 0.000 2.180 105 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.263 105 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.263 105 G C 0.334 175.044 174.900 -0.318 0.000 0.989 105 G CA 0.434 45.294 45.100 -0.401 0.000 0.692 105 G HN 0.479 nan 8.290 nan 0.000 0.526 106 F N 0.968 120.879 119.950 -0.064 0.000 2.604 106 F HA 0.346 4.873 4.527 -0.000 0.000 0.298 106 F C 1.903 177.703 175.800 0.001 0.000 1.131 106 F CA 0.939 58.926 58.000 -0.021 0.000 1.457 106 F CB 0.187 39.188 39.000 0.001 0.000 1.095 106 F HN 0.422 nan 8.300 nan 0.000 0.574 107 G N -1.454 107.438 108.800 0.153 0.000 2.638 107 G HA2 0.542 4.502 3.960 -0.000 0.000 0.302 107 G HA3 0.542 4.502 3.960 -0.000 0.000 0.302 107 G C 0.290 175.276 174.900 0.144 0.000 1.365 107 G CA -0.129 45.069 45.100 0.163 0.000 0.987 107 G HN 0.103 nan 8.290 nan 0.000 0.495 108 A N 1.208 124.112 122.820 0.140 0.000 1.872 108 A HA 0.310 4.630 4.320 -0.000 0.000 0.214 108 A C 1.559 179.339 177.584 0.327 0.000 1.187 108 A CA 2.016 54.140 52.037 0.145 0.000 0.614 108 A CB -0.428 18.626 19.000 0.089 0.000 0.826 108 A HN 1.010 nan 8.150 nan 0.000 0.442 109 T N -2.518 112.200 114.554 0.274 0.000 2.856 109 T HA 0.433 4.783 4.350 -0.000 0.000 0.283 109 T C 0.896 175.664 174.700 0.113 0.000 1.008 109 T CA -0.556 61.663 62.100 0.198 0.000 0.997 109 T CB 1.314 70.235 68.868 0.088 0.000 0.992 109 T HN 0.340 nan 8.240 nan 0.000 0.454 110 R N 2.403 122.753 120.500 -0.250 0.000 2.119 110 R HA -0.183 4.157 4.340 -0.000 0.000 0.246 110 R C 2.394 178.670 176.300 -0.040 0.000 1.146 110 R CA 2.155 58.099 56.100 -0.260 0.000 0.962 110 R CB -0.627 29.403 30.300 -0.450 0.000 0.863 110 R HN 0.805 nan 8.270 nan 0.000 0.442 111 A N 0.667 123.474 122.820 -0.021 0.000 1.841 111 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 111 A C 1.996 179.601 177.584 0.035 0.000 1.199 111 A CA 1.778 53.829 52.037 0.024 0.000 0.621 111 A CB -0.816 18.207 19.000 0.038 0.000 0.835 111 A HN 0.543 nan 8.150 nan 0.000 0.445 112 E N -0.145 120.084 120.200 0.049 0.000 2.147 112 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 112 E C 2.084 178.718 176.600 0.057 0.000 1.005 112 E CA 1.237 57.666 56.400 0.048 0.000 0.810 112 E CB -0.308 29.438 29.700 0.077 0.000 0.736 112 E HN 0.553 nan 8.360 nan 0.000 0.460 113 A N 1.482 124.364 122.820 0.104 0.000 1.842 113 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 113 A C 2.176 179.798 177.584 0.064 0.000 1.206 113 A CA 1.994 54.105 52.037 0.122 0.000 0.630 113 A CB -0.795 18.309 19.000 0.173 0.000 0.839 113 A HN 0.256 nan 8.150 nan 0.000 0.447 114 R N -1.123 119.410 120.500 0.055 0.000 2.133 114 R HA -0.296 4.044 4.340 -0.000 0.000 0.245 114 R C 2.568 178.861 176.300 -0.011 0.000 1.137 114 R CA 2.201 58.326 56.100 0.041 0.000 0.947 114 R CB -0.492 29.840 30.300 0.053 0.000 0.865 114 R HN 0.764 nan 8.270 nan 0.000 0.437 115 Q N 0.990 120.753 119.800 -0.061 0.000 2.182 115 Q HA -0.221 4.119 4.340 -0.000 0.000 0.213 115 Q C 1.877 177.691 176.000 -0.310 0.000 1.000 115 Q CA 1.880 57.547 55.803 -0.227 0.000 0.889 115 Q CB -0.373 28.240 28.738 -0.210 0.000 0.932 115 Q HN 0.406 nan 8.270 nan 0.000 0.415 116 L N -0.863 120.283 121.223 -0.128 0.000 1.943 116 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 116 L C 2.368 179.228 176.870 -0.015 0.000 1.074 116 L CA 1.634 56.434 54.840 -0.066 0.000 0.759 116 L CB -0.907 41.143 42.059 -0.015 0.000 0.888 116 L HN 0.193 nan 8.230 nan 0.000 0.433 117 V N -0.976 118.941 119.914 0.005 0.000 2.380 117 V HA -0.333 3.787 4.120 -0.000 0.000 0.251 117 V C 2.639 178.776 176.094 0.071 0.000 1.063 117 V CA 2.079 64.396 62.300 0.028 0.000 1.055 117 V CB -0.869 30.977 31.823 0.039 0.000 0.657 117 V HN 0.525 nan 8.190 nan 0.000 0.455 118 S N -1.079 114.676 115.700 0.092 0.000 2.442 118 S HA -0.178 4.292 4.470 -0.000 0.000 0.236 118 S C 1.362 176.166 174.600 0.341 0.000 1.007 118 S CA 1.076 59.392 58.200 0.192 0.000 0.965 118 S CB -0.536 62.788 63.200 0.208 0.000 0.773 118 S HN 0.833 nan 8.310 nan 0.000 0.504 119 H N 0.905 119.983 119.070 0.013 0.000 2.490 119 H HA 0.252 4.808 4.556 -0.000 0.000 0.285 119 H C -0.302 175.025 175.328 -0.002 0.000 1.127 119 H CA -0.479 55.573 56.048 0.008 0.000 0.993 119 H CB 0.108 29.877 29.762 0.011 0.000 1.653 119 H HN 0.356 nan 8.280 nan 0.000 0.557 120 K N 0.233 120.690 120.400 0.095 0.000 3.078 120 K HA -0.215 4.105 4.320 -0.000 0.000 0.261 120 K C 0.467 177.081 176.600 0.024 0.000 0.947 120 K CA 0.495 56.804 56.287 0.036 0.000 0.702 120 K CB -1.363 31.148 32.500 0.017 0.000 1.318 120 K HN 0.432 nan 8.250 nan 0.000 0.473 121 A N 0.766 123.600 122.820 0.024 0.000 2.594 121 A HA 0.307 4.627 4.320 -0.000 0.000 0.287 121 A C 0.177 177.725 177.584 -0.060 0.000 1.227 121 A CA -0.415 51.619 52.037 -0.004 0.000 0.952 121 A CB 0.280 19.292 19.000 0.020 0.000 1.161 121 A HN 0.385 nan 8.150 nan 0.000 0.524 122 I N -2.417 118.109 120.570 -0.074 0.000 2.692 122 I HA 0.581 4.751 4.170 -0.000 0.000 0.293 122 I C -0.903 175.139 176.117 -0.125 0.000 1.200 122 I CA -0.897 60.324 61.300 -0.133 0.000 1.036 122 I CB 0.931 38.843 38.000 -0.146 0.000 1.258 122 I HN 0.036 nan 8.210 nan 0.000 0.421 123 M N 4.414 123.927 119.600 -0.145 0.000 2.724 123 M HA 0.737 5.217 4.480 -0.000 0.000 0.310 123 M C 0.574 176.772 176.300 -0.170 0.000 1.217 123 M CA -0.888 54.328 55.300 -0.139 0.000 0.894 123 M CB 2.543 35.083 32.600 -0.100 0.000 1.719 123 M HN 0.593 nan 8.290 nan 0.000 0.479 124 V N -1.389 118.405 119.914 -0.201 0.000 6.864 124 V HA 0.331 4.451 4.120 -0.000 0.000 0.260 124 V C 0.625 176.659 176.094 -0.099 0.000 1.672 124 V CA -0.515 61.670 62.300 -0.191 0.000 0.602 124 V CB -0.284 31.333 31.823 -0.342 0.000 1.589 124 V HN 0.843 nan 8.190 nan 0.000 0.353 125 N N 1.449 120.108 118.700 -0.069 0.000 3.085 125 N HA 0.270 5.010 4.740 -0.000 0.000 0.313 125 N C 0.911 176.408 175.510 -0.021 0.000 1.277 125 N CA 1.186 54.225 53.050 -0.018 0.000 1.150 125 N CB 0.046 38.541 38.487 0.014 0.000 1.437 125 N HN 1.102 nan 8.380 nan 0.000 0.558 126 G N 0.316 109.094 108.800 -0.036 0.000 2.784 126 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.204 126 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.204 126 G C 0.210 175.085 174.900 -0.041 0.000 1.300 126 G CA -0.602 44.480 45.100 -0.029 0.000 0.863 126 G HN 0.405 nan 8.290 nan 0.000 0.541 127 R N 0.563 121.035 120.500 -0.046 0.000 2.490 127 R HA 0.566 4.906 4.340 -0.000 0.000 0.278 127 R C 0.481 176.734 176.300 -0.077 0.000 1.069 127 R CA 0.228 56.300 56.100 -0.047 0.000 1.080 127 R CB 1.690 31.972 30.300 -0.029 0.000 1.030 127 R HN 0.647 nan 8.270 nan 0.000 0.491 128 V N 4.132 124.011 119.914 -0.059 0.000 2.479 128 V HA 0.159 4.279 4.120 -0.000 0.000 0.281 128 V C -0.538 175.511 176.094 -0.074 0.000 1.031 128 V CA -0.079 62.181 62.300 -0.066 0.000 1.038 128 V CB 0.710 32.510 31.823 -0.038 0.000 0.981 128 V HN 0.409 nan 8.190 nan 0.000 0.478 129 V N 7.528 127.373 119.914 -0.115 0.000 2.370 129 V HA 0.375 4.495 4.120 -0.000 0.000 0.283 129 V C 0.767 176.840 176.094 -0.035 0.000 1.023 129 V CA -0.337 61.899 62.300 -0.106 0.000 0.857 129 V CB 1.318 32.970 31.823 -0.284 0.000 0.985 129 V HN 0.991 nan 8.190 nan 0.000 0.443 130 N N 3.802 122.511 118.700 0.015 0.000 2.436 130 N HA 0.111 4.851 4.740 -0.000 0.000 0.178 130 N C 0.575 176.125 175.510 0.066 0.000 1.026 130 N CA 0.204 53.278 53.050 0.040 0.000 0.880 130 N CB 0.046 38.557 38.487 0.040 0.000 1.061 130 N HN 0.601 nan 8.380 nan 0.000 0.434 131 I N 2.008 122.629 120.570 0.085 0.000 2.792 131 I HA -0.023 4.147 4.170 -0.000 0.000 0.284 131 I C 1.238 177.427 176.117 0.121 0.000 1.166 131 I CA -0.033 61.329 61.300 0.104 0.000 1.375 131 I CB -0.165 37.907 38.000 0.121 0.000 1.421 131 I HN 0.091 nan 8.210 nan 0.000 0.544 132 A N 4.314 127.198 122.820 0.106 0.000 2.207 132 A HA 0.030 4.350 4.320 -0.000 0.000 0.205 132 A C 1.683 179.352 177.584 0.142 0.000 1.310 132 A CA 1.233 53.338 52.037 0.113 0.000 0.926 132 A CB -0.376 18.685 19.000 0.101 0.000 0.778 132 A HN 0.747 nan 8.150 nan 0.000 0.497 133 S N -2.356 113.440 115.700 0.161 0.000 2.800 133 S HA 0.096 4.565 4.470 -0.000 0.000 0.266 133 S C 0.062 174.774 174.600 0.187 0.000 1.029 133 S CA -0.531 57.777 58.200 0.180 0.000 1.302 133 S CB -0.393 62.905 63.200 0.163 0.000 1.212 133 S HN 0.576 nan 8.310 nan 0.000 0.683 134 Y N 3.662 123.993 120.300 0.051 0.000 2.910 134 Y HA 0.057 4.607 4.550 -0.000 0.000 0.358 134 Y C 0.381 176.292 175.900 0.017 0.000 1.293 134 Y CA 0.452 58.568 58.100 0.027 0.000 1.630 134 Y CB 0.281 38.749 38.460 0.013 0.000 1.178 134 Y HN 0.278 nan 8.280 nan 0.000 0.550 135 Q N 5.283 124.946 119.800 -0.228 0.000 2.263 135 Q HA 0.222 4.562 4.340 -0.000 0.000 0.270 135 Q C -1.044 174.848 176.000 -0.179 0.000 1.104 135 Q CA -0.035 55.677 55.803 -0.152 0.000 0.909 135 Q CB 0.349 28.989 28.738 -0.162 0.000 1.214 135 Q HN 0.623 nan 8.270 nan 0.000 0.400 136 V N 4.499 124.408 119.914 -0.008 0.000 2.470 136 V HA 0.188 4.308 4.120 -0.000 0.000 0.276 136 V C 0.098 175.933 176.094 -0.431 0.000 1.040 136 V CA -0.022 62.252 62.300 -0.044 0.000 1.008 136 V CB 1.111 32.863 31.823 -0.117 0.000 0.990 136 V HN 0.842 nan 8.190 nan 0.000 0.477 137 S N 7.647 123.207 115.700 -0.233 0.000 2.707 137 S HA 0.499 4.969 4.470 -0.000 0.000 0.276 137 S C -2.475 172.064 174.600 -0.102 0.000 1.179 137 S CA -1.058 57.021 58.200 -0.202 0.000 0.992 137 S CB 1.249 64.433 63.200 -0.028 0.000 1.030 137 S HN 0.649 nan 8.310 nan 0.000 0.554 138 P HA 0.267 nan 4.420 nan 0.000 0.271 138 P C -0.363 177.110 177.300 0.288 0.000 1.216 138 P CA 0.285 63.671 63.100 0.477 0.000 0.776 138 P CB 0.247 32.131 31.700 0.307 0.000 0.881 139 N N -1.182 117.696 118.700 0.296 0.000 2.962 139 N HA -0.134 4.606 4.740 -0.000 0.000 0.206 139 N C -0.327 175.285 175.510 0.170 0.000 0.907 139 N CA 1.443 54.602 53.050 0.183 0.000 1.029 139 N CB -1.757 36.806 38.487 0.126 0.000 1.009 139 N HN 0.485 nan 8.380 nan 0.000 0.587 140 D N -0.137 120.384 120.400 0.201 0.000 2.361 140 D HA 0.302 4.942 4.640 -0.000 0.000 0.239 140 D C 0.560 176.945 176.300 0.141 0.000 1.200 140 D CA 0.209 54.295 54.000 0.143 0.000 0.915 140 D CB 0.653 41.524 40.800 0.118 0.000 1.170 140 D HN 0.128 nan 8.370 nan 0.000 0.444 141 V N -0.997 118.966 119.914 0.081 0.000 2.327 141 V HA 0.288 4.408 4.120 -0.000 0.000 0.272 141 V C -0.122 175.984 176.094 0.021 0.000 1.019 141 V CA -1.080 61.261 62.300 0.068 0.000 0.814 141 V CB 1.197 33.049 31.823 0.048 0.000 1.040 141 V HN 0.268 nan 8.190 nan 0.000 0.440 142 V N 5.895 125.834 119.914 0.041 0.000 2.370 142 V HA 0.561 4.681 4.120 -0.000 0.000 0.257 142 V C 0.713 176.739 176.094 -0.114 0.000 1.064 142 V CA 0.910 63.185 62.300 -0.041 0.000 0.975 142 V CB 0.654 32.483 31.823 0.009 0.000 1.067 142 V HN 1.192 nan 8.190 nan 0.000 0.485 143 S N 7.900 123.502 115.700 -0.163 0.000 2.722 143 S HA 0.724 5.194 4.470 -0.000 0.000 0.292 143 S C -0.380 174.012 174.600 -0.346 0.000 1.135 143 S CA -1.026 57.052 58.200 -0.204 0.000 1.003 143 S CB 1.675 64.820 63.200 -0.092 0.000 1.067 143 S HN 0.527 nan 8.310 nan 0.000 0.546 144 I N 1.253 121.618 120.570 -0.342 0.000 2.612 144 I HA 0.366 4.535 4.170 -0.000 0.000 0.295 144 I C 1.042 177.082 176.117 -0.129 0.000 1.011 144 I CA -0.932 60.204 61.300 -0.273 0.000 1.326 144 I CB 0.360 38.246 38.000 -0.191 0.000 1.427 144 I HN 0.672 nan 8.210 nan 0.000 0.537 145 R N 3.126 123.570 120.500 -0.094 0.000 2.473 145 R HA -0.064 4.276 4.340 -0.000 0.000 0.315 145 R C 1.291 177.573 176.300 -0.031 0.000 0.972 145 R CA 0.249 56.317 56.100 -0.054 0.000 1.047 145 R CB -0.045 30.235 30.300 -0.034 0.000 0.932 145 R HN 0.633 nan 8.270 nan 0.000 0.411 146 E N 2.653 122.838 120.200 -0.026 0.000 2.208 146 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 146 E C 0.251 176.848 176.600 -0.006 0.000 1.014 146 E CA 1.738 58.130 56.400 -0.012 0.000 0.819 146 E CB 0.318 30.012 29.700 -0.011 0.000 0.735 146 E HN 0.298 nan 8.360 nan 0.000 0.469 147 K N 0.562 120.957 120.400 -0.007 0.000 2.592 147 K HA 0.133 4.452 4.320 -0.000 0.000 0.241 147 K C 0.149 176.751 176.600 0.003 0.000 1.108 147 K CA 0.733 57.020 56.287 -0.001 0.000 1.213 147 K CB -0.763 31.736 32.500 -0.001 0.000 1.607 147 K HN 0.128 nan 8.250 nan 0.000 0.509 148 A N 1.499 124.323 122.820 0.007 0.000 2.488 148 A HA -0.114 4.206 4.320 -0.000 0.000 0.285 148 A C -0.045 177.546 177.584 0.012 0.000 1.059 148 A CA 0.934 52.979 52.037 0.014 0.000 0.977 148 A CB -1.161 17.851 19.000 0.021 0.000 0.908 148 A HN 0.316 nan 8.150 nan 0.000 0.514 149 K N 2.439 122.849 120.400 0.016 0.000 2.535 149 K HA 0.357 4.677 4.320 -0.000 0.000 0.250 149 K C -0.486 176.132 176.600 0.030 0.000 0.948 149 K CA -0.604 55.696 56.287 0.022 0.000 0.796 149 K CB 1.040 33.550 32.500 0.016 0.000 1.216 149 K HN 0.770 nan 8.250 nan 0.000 0.432 150 K N 1.586 122.012 120.400 0.043 0.000 4.418 150 K HA -0.272 4.048 4.320 -0.000 0.000 0.285 150 K C -1.190 175.428 176.600 0.030 0.000 0.874 150 K CA 1.071 57.382 56.287 0.040 0.000 0.844 150 K CB -1.046 31.474 32.500 0.033 0.000 1.691 150 K HN 0.449 nan 8.250 nan 0.000 0.433 151 Q N 0.892 120.711 119.800 0.032 0.000 2.365 151 Q HA 0.414 4.754 4.340 -0.000 0.000 0.269 151 Q C 0.866 176.881 176.000 0.026 0.000 1.061 151 Q CA 0.167 55.985 55.803 0.026 0.000 0.816 151 Q CB 2.046 30.799 28.738 0.026 0.000 1.325 151 Q HN 0.478 nan 8.270 nan 0.000 0.446 152 S N 1.895 117.607 115.700 0.021 0.000 2.209 152 S HA -0.431 4.039 4.470 -0.000 0.000 0.488 152 S C 1.765 176.378 174.600 0.022 0.000 0.996 152 S CA 2.582 60.793 58.200 0.018 0.000 2.940 152 S CB -0.268 62.943 63.200 0.018 0.000 2.109 152 S HN 0.780 nan 8.310 nan 0.000 0.533 153 R N 0.038 120.554 120.500 0.026 0.000 2.115 153 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 153 R C 2.421 178.744 176.300 0.038 0.000 1.133 153 R CA 2.356 58.474 56.100 0.030 0.000 0.935 153 R CB -1.055 29.264 30.300 0.031 0.000 0.853 153 R HN 0.529 nan 8.270 nan 0.000 0.433 154 V N 1.241 121.184 119.914 0.049 0.000 2.667 154 V HA -0.139 3.981 4.120 -0.000 0.000 0.252 154 V C 2.384 178.512 176.094 0.057 0.000 1.065 154 V CA 1.485 63.829 62.300 0.073 0.000 1.083 154 V CB -0.298 31.583 31.823 0.096 0.000 0.692 154 V HN 0.270 nan 8.190 nan 0.000 0.468 155 K N 0.534 120.956 120.400 0.037 0.000 1.973 155 K HA -0.089 4.231 4.320 -0.000 0.000 0.212 155 K C 2.258 178.860 176.600 0.003 0.000 1.047 155 K CA 1.770 58.068 56.287 0.019 0.000 0.937 155 K CB -0.829 31.679 32.500 0.014 0.000 0.721 155 K HN 0.509 nan 8.250 nan 0.000 0.440 156 A N 1.308 124.131 122.820 0.005 0.000 1.884 156 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 156 A C 2.393 179.970 177.584 -0.013 0.000 1.197 156 A CA 2.968 55.003 52.037 -0.004 0.000 0.637 156 A CB -1.055 17.948 19.000 0.004 0.000 0.827 156 A HN 0.483 nan 8.150 nan 0.000 0.450 157 A N -0.780 122.041 122.820 0.001 0.000 1.958 157 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 157 A C 2.165 179.710 177.584 -0.065 0.000 1.178 157 A CA 1.795 53.826 52.037 -0.010 0.000 0.642 157 A CB -0.619 18.399 19.000 0.031 0.000 0.816 157 A HN 0.534 nan 8.150 nan 0.000 0.453 158 L N -1.086 120.096 121.223 -0.069 0.000 2.395 158 L HA -0.106 4.234 4.340 -0.000 0.000 0.218 158 L C 2.353 179.159 176.870 -0.107 0.000 1.130 158 L CA 0.970 55.736 54.840 -0.123 0.000 0.826 158 L CB -0.268 41.725 42.059 -0.111 0.000 0.941 158 L HN 0.650 nan 8.230 nan 0.000 0.451 159 E N 0.835 120.992 120.200 -0.072 0.000 1.984 159 E HA -0.234 4.116 4.350 -0.000 0.000 0.203 159 E C 2.056 178.610 176.600 -0.076 0.000 0.998 159 E CA 1.583 57.945 56.400 -0.063 0.000 0.865 159 E CB -0.117 29.557 29.700 -0.042 0.000 0.806 159 E HN 0.318 nan 8.360 nan 0.000 0.504 160 L N -0.250 120.932 121.223 -0.068 0.000 2.456 160 L HA -0.134 4.206 4.340 -0.000 0.000 0.225 160 L C 2.271 179.079 176.870 -0.104 0.000 1.142 160 L CA 1.594 56.390 54.840 -0.074 0.000 0.796 160 L CB -2.077 39.947 42.059 -0.060 0.000 0.920 160 L HN 0.232 nan 8.230 nan 0.000 0.446 161 A N 1.541 124.281 122.820 -0.133 0.000 1.884 161 A HA -0.275 4.044 4.320 -0.000 0.000 0.219 161 A C 2.363 179.850 177.584 -0.162 0.000 1.197 161 A CA 2.146 54.071 52.037 -0.187 0.000 0.637 161 A CB -0.731 18.134 19.000 -0.225 0.000 0.827 161 A HN 0.621 nan 8.150 nan 0.000 0.450 162 E N 0.112 120.232 120.200 -0.133 0.000 2.268 162 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 162 E C 1.456 178.003 176.600 -0.090 0.000 0.995 162 E CA 1.433 57.766 56.400 -0.112 0.000 0.836 162 E CB -0.279 29.365 29.700 -0.093 0.000 0.763 162 E HN 0.730 nan 8.360 nan 0.000 0.491 163 Q N 0.300 120.049 119.800 -0.084 0.000 2.253 163 Q HA 0.150 4.490 4.340 -0.000 0.000 0.210 163 Q C 0.024 175.987 176.000 -0.062 0.000 0.907 163 Q CA -0.112 55.651 55.803 -0.066 0.000 0.948 163 Q CB 0.262 28.964 28.738 -0.061 0.000 1.033 163 Q HN 0.014 nan 8.270 nan 0.000 0.471 164 R N -1.015 119.443 120.500 -0.070 0.000 2.888 164 R HA 0.158 4.498 4.340 -0.000 0.000 0.266 164 R C 0.306 176.579 176.300 -0.044 0.000 1.020 164 R CA -0.415 55.657 56.100 -0.047 0.000 0.963 164 R CB 0.945 31.212 30.300 -0.055 0.000 1.197 164 R HN 0.194 nan 8.270 nan 0.000 0.481 165 E N 1.415 121.611 120.200 -0.007 0.000 2.352 165 E HA -0.236 4.114 4.350 -0.000 0.000 0.203 165 E C -0.333 176.231 176.600 -0.060 0.000 1.024 165 E CA 0.863 57.256 56.400 -0.012 0.000 0.842 165 E CB -0.017 29.700 29.700 0.028 0.000 0.753 165 E HN 0.239 nan 8.360 nan 0.000 0.508 166 K N 0.759 121.099 120.400 -0.100 0.000 6.357 166 K HA -0.117 4.203 4.320 -0.000 0.000 0.664 166 K C -2.369 174.109 176.600 -0.204 0.000 1.803 166 K CA 0.082 56.275 56.287 -0.157 0.000 1.595 166 K CB -0.500 31.923 32.500 -0.128 0.000 1.816 166 K HN 0.030 nan 8.250 nan 0.000 0.323 167 P HA 0.077 nan 4.420 nan 0.000 0.278 167 P C 0.845 177.876 177.300 -0.448 0.000 1.268 167 P CA -0.042 62.718 63.100 -0.567 0.000 0.813 167 P CB 0.427 31.564 31.700 -0.937 0.000 1.180 168 T N -3.013 111.218 114.554 -0.539 0.000 3.115 168 T HA 0.056 4.406 4.350 -0.000 0.000 0.256 168 T C 0.777 175.381 174.700 -0.160 0.000 0.970 168 T CA 0.135 62.118 62.100 -0.195 0.000 1.010 168 T CB -0.442 68.455 68.868 0.048 0.000 1.151 168 T HN 0.594 nan 8.240 nan 0.000 0.479 169 W N 3.709 124.930 121.300 -0.132 0.000 3.377 169 W HA 0.590 5.250 4.660 -0.000 0.000 0.277 169 W C -0.787 175.564 176.519 -0.281 0.000 1.311 169 W CA -0.818 56.392 57.345 -0.224 0.000 1.703 169 W CB -0.679 28.596 29.460 -0.309 0.000 1.095 169 W HN -0.010 nan 8.180 nan 0.000 0.715 170 L N -0.937 120.077 121.223 -0.349 0.000 2.526 170 L HA 0.459 4.798 4.340 -0.000 0.000 0.263 170 L C -0.852 175.922 176.870 -0.160 0.000 0.943 170 L CA -2.623 52.087 54.840 -0.216 0.000 0.859 170 L CB 0.982 42.914 42.059 -0.212 0.000 1.313 170 L HN -0.015 nan 8.230 nan 0.000 0.406 171 E N 2.021 122.182 120.200 -0.065 0.000 2.001 171 E HA 0.364 4.714 4.350 -0.000 0.000 0.279 171 E C 0.253 176.835 176.600 -0.029 0.000 1.045 171 E CA -0.431 55.938 56.400 -0.053 0.000 0.833 171 E CB 2.383 32.071 29.700 -0.020 0.000 1.077 171 E HN 0.543 nan 8.360 nan 0.000 0.397 172 V N 3.380 123.248 119.914 -0.078 0.000 4.769 172 V HA -0.031 4.089 4.120 -0.000 0.000 0.212 172 V C 0.580 176.650 176.094 -0.040 0.000 1.136 172 V CA 1.767 64.015 62.300 -0.087 0.000 0.980 172 V CB 0.920 32.615 31.823 -0.214 0.000 1.137 172 V HN 1.012 nan 8.190 nan 0.000 0.341 173 D N -4.106 116.249 120.400 -0.075 0.000 5.416 173 D HA 0.293 4.933 4.640 -0.000 0.000 0.302 173 D C 0.116 176.390 176.300 -0.043 0.000 1.927 173 D CA 1.077 55.057 54.000 -0.033 0.000 0.772 173 D CB -0.543 40.270 40.800 0.021 0.000 2.731 173 D HN 1.436 nan 8.370 nan 0.000 0.467 174 A N -1.111 121.714 122.820 0.009 0.000 3.259 174 A HA 0.151 4.471 4.320 -0.000 0.000 0.196 174 A C 2.058 179.663 177.584 0.035 0.000 0.701 174 A CA 1.269 53.317 52.037 0.018 0.000 2.223 174 A CB -2.094 16.890 19.000 -0.025 0.000 0.604 174 A HN 1.229 nan 8.150 nan 0.000 0.576 175 G N -0.348 108.464 108.800 0.021 0.000 2.485 175 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.221 175 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.221 175 G C 1.072 175.991 174.900 0.031 0.000 1.115 175 G CA 1.829 46.941 45.100 0.020 0.000 0.751 175 G HN 0.640 nan 8.290 nan 0.000 0.567 176 K N -1.251 119.178 120.400 0.048 0.000 2.517 176 K HA 0.395 4.715 4.320 -0.000 0.000 0.210 176 K C 0.972 177.623 176.600 0.085 0.000 1.166 176 K CA -0.254 56.064 56.287 0.051 0.000 1.030 176 K CB 0.271 32.795 32.500 0.041 0.000 0.974 176 K HN 0.173 nan 8.250 nan 0.000 0.585 177 M N 0.896 120.578 119.600 0.138 0.000 2.703 177 M HA -0.283 4.197 4.480 -0.000 0.000 0.186 177 M C -0.132 176.362 176.300 0.325 0.000 0.582 177 M CA 1.104 56.585 55.300 0.302 0.000 0.578 177 M CB -1.838 30.913 32.600 0.252 0.000 2.115 177 M HN 0.375 nan 8.290 nan 0.000 0.611 178 E N 1.034 121.357 120.200 0.205 0.000 2.266 178 E HA 0.626 4.976 4.350 -0.000 0.000 0.277 178 E C 0.176 176.922 176.600 0.243 0.000 1.018 178 E CA 0.028 56.522 56.400 0.156 0.000 0.840 178 E CB 1.669 31.415 29.700 0.076 0.000 1.082 178 E HN 0.296 nan 8.360 nan 0.000 0.395 179 G N 1.661 110.607 108.800 0.244 0.000 2.638 179 G HA2 0.421 4.381 3.960 -0.000 0.000 0.302 179 G HA3 0.421 4.381 3.960 -0.000 0.000 0.302 179 G C -1.197 173.808 174.900 0.175 0.000 1.365 179 G CA -0.545 44.700 45.100 0.241 0.000 0.987 179 G HN 0.419 nan 8.290 nan 0.000 0.495 180 T N 1.842 116.479 114.554 0.138 0.000 2.809 180 T HA 0.269 4.619 4.350 -0.000 0.000 0.296 180 T C -0.632 174.181 174.700 0.188 0.000 1.015 180 T CA -0.237 61.953 62.100 0.151 0.000 0.954 180 T CB 0.633 69.562 68.868 0.101 0.000 0.950 180 T HN 0.385 nan 8.240 nan 0.000 0.450 181 F N 4.505 124.531 119.950 0.126 0.000 2.487 181 F HA 0.237 4.764 4.527 -0.000 0.000 0.364 181 F C 1.356 177.252 175.800 0.161 0.000 1.126 181 F CA 0.079 58.188 58.000 0.182 0.000 1.135 181 F CB 0.423 39.545 39.000 0.202 0.000 1.127 181 F HN 0.525 nan 8.300 nan 0.000 0.559 182 K N 4.833 125.191 120.400 -0.069 0.000 2.168 182 K HA 0.121 4.441 4.320 -0.000 0.000 0.201 182 K C -0.234 176.374 176.600 0.013 0.000 1.049 182 K CA 0.530 56.828 56.287 0.018 0.000 0.974 182 K CB 0.368 32.865 32.500 -0.005 0.000 0.792 182 K HN 0.732 nan 8.250 nan 0.000 0.463 183 R N -0.349 120.055 120.500 -0.161 0.000 2.716 183 R HA 0.318 4.658 4.340 -0.000 0.000 0.271 183 R C -1.601 174.581 176.300 -0.195 0.000 1.028 183 R CA -1.022 55.049 56.100 -0.049 0.000 0.883 183 R CB 0.419 30.716 30.300 -0.005 0.000 1.250 183 R HN -0.203 nan 8.270 nan 0.000 0.465 184 K N 2.269 122.674 120.400 0.009 0.000 2.412 184 K HA 0.188 4.508 4.320 -0.000 0.000 0.284 184 K C -1.941 174.498 176.600 -0.267 0.000 1.046 184 K CA -1.400 54.865 56.287 -0.037 0.000 0.999 184 K CB 0.445 32.964 32.500 0.031 0.000 0.941 184 K HN 0.472 nan 8.250 nan 0.000 0.474 185 P HA -0.035 nan 4.420 nan 0.000 0.267 185 P C -0.353 176.713 177.300 -0.390 0.000 1.209 185 P CA 0.228 62.872 63.100 -0.760 0.000 0.763 185 P CB 0.707 31.336 31.700 -1.786 0.000 0.816 186 E N 2.380 122.451 120.200 -0.216 0.000 2.397 186 E HA 0.004 4.353 4.350 -0.000 0.000 0.254 186 E C 1.294 177.820 176.600 -0.124 0.000 1.231 186 E CA -0.326 55.996 56.400 -0.130 0.000 0.954 186 E CB 0.627 30.288 29.700 -0.065 0.000 1.024 186 E HN 0.335 nan 8.360 nan 0.000 0.481 187 R N 1.196 121.646 120.500 -0.083 0.000 2.080 187 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 187 R C 2.221 178.500 176.300 -0.035 0.000 1.137 187 R CA 2.517 58.579 56.100 -0.063 0.000 0.943 187 R CB -0.908 29.364 30.300 -0.046 0.000 0.846 187 R HN 0.621 nan 8.270 nan 0.000 0.431 188 S N 1.159 116.847 115.700 -0.019 0.000 2.404 188 S HA -0.251 4.219 4.470 -0.000 0.000 0.230 188 S C 1.116 175.736 174.600 0.033 0.000 1.046 188 S CA 1.506 59.710 58.200 0.007 0.000 1.135 188 S CB -1.284 61.922 63.200 0.010 0.000 1.056 188 S HN 0.666 nan 8.310 nan 0.000 0.426 189 D N 2.924 123.355 120.400 0.052 0.000 2.813 189 D HA 0.311 4.951 4.640 -0.000 0.000 0.248 189 D C 0.097 176.513 176.300 0.195 0.000 1.254 189 D CA -0.137 53.946 54.000 0.139 0.000 0.921 189 D CB -1.333 39.601 40.800 0.223 0.000 1.118 189 D HN 0.587 nan 8.370 nan 0.000 0.450 190 L N -4.620 116.669 121.223 0.110 0.000 2.940 190 L HA 0.705 5.045 4.340 -0.000 0.000 0.247 190 L C -0.746 176.165 176.870 0.069 0.000 0.970 190 L CA -0.467 54.447 54.840 0.124 0.000 1.003 190 L CB 0.805 42.945 42.059 0.135 0.000 1.552 190 L HN 0.046 nan 8.230 nan 0.000 0.432 191 S N 0.627 116.369 115.700 0.069 0.000 2.535 191 S HA 0.836 5.306 4.470 -0.000 0.000 0.284 191 S C -0.682 173.945 174.600 0.045 0.000 1.015 191 S CA 0.404 58.633 58.200 0.048 0.000 1.139 191 S CB -0.518 62.705 63.200 0.037 0.000 1.358 191 S HN 2.976 nan 8.310 nan 0.000 0.446 192 A N 0.779 123.623 122.820 0.040 0.000 3.155 192 A HA 0.470 4.790 4.320 -0.000 0.000 0.119 192 A C -1.194 176.414 177.584 0.039 0.000 1.394 192 A CA 0.720 52.785 52.037 0.046 0.000 1.870 192 A CB -0.872 18.160 19.000 0.052 0.000 1.800 192 A HN 0.834 nan 8.150 nan 0.000 0.783 193 D N 1.388 121.810 120.400 0.036 0.000 2.615 193 D HA 0.318 4.958 4.640 -0.000 0.000 0.236 193 D C 0.144 176.458 176.300 0.022 0.000 1.233 193 D CA 0.321 54.339 54.000 0.030 0.000 0.829 193 D CB 0.055 40.873 40.800 0.030 0.000 1.024 193 D HN 0.601 nan 8.370 nan 0.000 0.490 194 I N -2.339 118.246 120.570 0.025 0.000 2.361 194 I HA 0.339 4.509 4.170 -0.000 0.000 0.282 194 I C 0.283 176.414 176.117 0.023 0.000 1.075 194 I CA -0.686 60.625 61.300 0.019 0.000 1.205 194 I CB 0.476 38.491 38.000 0.025 0.000 1.406 194 I HN -0.248 nan 8.210 nan 0.000 0.481 195 N N 4.556 123.268 118.700 0.021 0.000 2.251 195 N HA 0.105 4.845 4.740 -0.000 0.000 0.262 195 N C 0.234 175.759 175.510 0.026 0.000 1.276 195 N CA 0.401 53.480 53.050 0.049 0.000 0.897 195 N CB 0.478 38.974 38.487 0.015 0.000 1.005 195 N HN 0.747 nan 8.380 nan 0.000 0.464 196 E N -2.289 117.926 120.200 0.025 0.000 2.063 196 E HA -0.108 4.242 4.350 -0.000 0.000 0.261 196 E C 0.831 177.437 176.600 0.010 0.000 1.078 196 E CA 0.052 56.457 56.400 0.009 0.000 1.828 196 E CB -0.578 29.137 29.700 0.026 0.000 3.457 196 E HN 0.730 nan 8.360 nan 0.000 1.008 197 H N 1.812 120.870 119.070 -0.019 0.000 2.561 197 H HA 0.048 4.604 4.556 -0.000 0.000 0.289 197 H C 1.375 176.697 175.328 -0.011 0.000 1.054 197 H CA 1.021 57.064 56.048 -0.009 0.000 1.210 197 H CB 0.011 29.768 29.762 -0.008 0.000 1.353 197 H HN 0.114 nan 8.280 nan 0.000 0.601 198 L N -0.296 120.679 121.223 -0.414 0.000 2.276 198 L HA 0.055 4.394 4.340 -0.000 0.000 0.194 198 L C 2.553 179.300 176.870 -0.205 0.000 1.099 198 L CA 0.774 55.402 54.840 -0.354 0.000 0.800 198 L CB -0.354 41.514 42.059 -0.320 0.000 0.994 198 L HN 0.422 nan 8.230 nan 0.000 0.475 199 I N -0.308 120.158 120.570 -0.174 0.000 2.127 199 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 199 I C 2.413 178.407 176.117 -0.206 0.000 1.075 199 I CA 1.536 62.706 61.300 -0.217 0.000 1.334 199 I CB -0.050 37.869 38.000 -0.135 0.000 1.040 199 I HN -0.020 nan 8.210 nan 0.000 0.405 200 V N 1.549 121.456 119.914 -0.011 0.000 2.250 200 V HA -0.394 3.726 4.120 -0.000 0.000 0.250 200 V C 2.622 178.794 176.094 0.131 0.000 1.060 200 V CA 2.639 65.066 62.300 0.211 0.000 1.030 200 V CB -0.968 30.938 31.823 0.137 0.000 0.643 200 V HN 0.605 nan 8.190 nan 0.000 0.445 201 E N -0.487 119.727 120.200 0.025 0.000 2.065 201 E HA -0.316 4.034 4.350 -0.000 0.000 0.201 201 E C 2.170 178.773 176.600 0.004 0.000 1.016 201 E CA 2.019 58.427 56.400 0.013 0.000 0.818 201 E CB -0.290 29.382 29.700 -0.047 0.000 0.749 201 E HN 0.413 nan 8.360 nan 0.000 0.453 202 L N 0.410 121.587 121.223 -0.077 0.000 2.089 202 L HA -0.217 4.122 4.340 -0.000 0.000 0.213 202 L C 0.816 177.778 176.870 0.153 0.000 1.079 202 L CA 1.772 56.586 54.840 -0.044 0.000 0.758 202 L CB -0.408 41.528 42.059 -0.206 0.000 0.891 202 L HN 0.274 nan 8.230 nan 0.000 0.433 203 Y N -1.154 119.053 120.300 -0.154 0.000 2.845 203 Y HA 0.231 4.781 4.550 -0.000 0.000 0.385 203 Y C 1.287 177.066 175.900 -0.202 0.000 1.133 203 Y CA -0.481 57.417 58.100 -0.337 0.000 1.660 203 Y CB 0.159 38.040 38.460 -0.966 0.000 1.683 203 Y HN 0.110 nan 8.280 nan 0.000 0.503 204 S N -0.726 115.026 115.700 0.086 0.000 2.918 204 S HA 0.010 4.480 4.470 -0.000 0.000 0.264 204 S C 0.510 175.148 174.600 0.063 0.000 1.078 204 S CA -0.412 57.844 58.200 0.093 0.000 0.918 204 S CB 0.400 63.667 63.200 0.112 0.000 0.882 204 S HN 0.330 nan 8.310 nan 0.000 0.466 205 K N 0.000 120.434 120.400 0.057 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.314 56.287 0.045 0.000 0.838 205 K CB 0.000 32.530 32.500 0.050 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543