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 1q11_1_A DATA FIRST_RESID 4 DATA SEQUENCE APSPEEKLHL ITRNLQEVLG EEKLKEILKE RELKIYWGTA TTGKPHVAYF DATA SEQUENCE VPMSKIADFL KAGCEVTILF ADLHAYLDNM KAPWELLELR VSYYENVIKA DATA SEQUENCE MLESIGVPLE KLKFIKGTDY QLSKEYTLDV YRLSSVVTQH DSKKAGAEVV DATA SEQUENCE KQVEHPLLSG LLYPGLQALD EEYLKVDAQF GGIDQRKIFT FAEKYLPALG DATA SEQUENCE YSKRVHLMNP MVPGLTGXXX XXXXXXXKID LLDRKEDVKK KLKKAFCEPG DATA SEQUENCE NVENNGVLSF IKHVLFPLKS EFVILRDEKW GGNKTYTAYV DLEKDFAAEV DATA SEQUENCE VHPGDLKNSV EVALNKLLDP IREKFNTPAL KKLASAAYP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.590 177.584 0.010 0.000 1.274 4 A CA 0.000 52.042 52.037 0.008 0.000 0.836 4 A CB 0.000 19.005 19.000 0.008 0.000 0.831 5 P HA 0.468 nan 4.420 nan 0.000 0.271 5 P C 0.342 177.650 177.300 0.013 0.000 1.218 5 P CA 0.131 63.240 63.100 0.016 0.000 0.780 5 P CB 0.956 32.669 31.700 0.023 0.000 0.901 6 S N 1.817 117.525 115.700 0.013 0.000 2.624 6 S HA 0.221 4.692 4.470 0.001 0.000 0.263 6 S C -1.702 172.906 174.600 0.014 0.000 1.287 6 S CA -0.977 57.229 58.200 0.010 0.000 0.990 6 S CB 0.389 63.594 63.200 0.008 0.000 0.950 6 S HN 0.220 nan 8.310 nan 0.000 0.561 7 P HA -0.052 nan 4.420 nan 0.000 0.216 7 P C 0.971 178.282 177.300 0.019 0.000 1.150 7 P CA 1.195 64.301 63.100 0.010 0.000 0.837 7 P CB -0.005 31.697 31.700 0.005 0.000 0.786 8 E N -0.301 119.911 120.200 0.020 0.000 2.072 8 E HA -0.165 4.186 4.350 0.001 0.000 0.191 8 E C 1.930 178.562 176.600 0.053 0.000 0.985 8 E CA 1.115 57.533 56.400 0.029 0.000 0.801 8 E CB -0.669 29.040 29.700 0.015 0.000 0.750 8 E HN 0.389 nan 8.360 nan 0.000 0.452 9 E N 0.595 120.822 120.200 0.045 0.000 2.106 9 E HA -0.148 4.202 4.350 0.001 0.000 0.192 9 E C 1.850 178.504 176.600 0.089 0.000 0.984 9 E CA 0.912 57.354 56.400 0.069 0.000 0.806 9 E CB 0.001 29.726 29.700 0.042 0.000 0.750 9 E HN 0.154 nan 8.360 nan 0.000 0.458 10 K N 0.466 120.899 120.400 0.056 0.000 2.057 10 K HA -0.147 4.173 4.320 0.001 0.000 0.206 10 K C 2.206 178.836 176.600 0.049 0.000 1.050 10 K CA 0.766 57.080 56.287 0.045 0.000 0.935 10 K CB -0.165 32.349 32.500 0.023 0.000 0.715 10 K HN 0.035 nan 8.250 nan 0.000 0.439 11 L N 0.844 122.098 121.223 0.052 0.000 2.046 11 L HA -0.209 4.132 4.340 0.001 0.000 0.208 11 L C 2.354 179.264 176.870 0.066 0.000 1.077 11 L CA 1.935 56.804 54.840 0.048 0.000 0.747 11 L CB -0.579 41.508 42.059 0.046 0.000 0.896 11 L HN 0.232 nan 8.230 nan 0.000 0.432 12 H N -0.913 118.164 119.070 0.012 0.000 2.321 12 H HA -0.138 4.418 4.556 0.001 0.000 0.300 12 H C 2.085 177.419 175.328 0.010 0.000 1.087 12 H CA 2.307 58.360 56.048 0.009 0.000 1.319 12 H CB -0.242 29.521 29.762 0.002 0.000 1.379 12 H HN 0.372 nan 8.280 nan 0.000 0.501 13 L N -0.309 120.870 121.223 -0.072 0.000 2.046 13 L HA -0.163 4.178 4.340 0.001 0.000 0.208 13 L C 2.514 179.332 176.870 -0.087 0.000 1.077 13 L CA 1.384 56.154 54.840 -0.117 0.000 0.747 13 L CB -0.341 41.715 42.059 -0.004 0.000 0.896 13 L HN 0.357 nan 8.230 nan 0.000 0.432 14 I N -0.511 120.070 120.570 0.019 0.000 2.252 14 I HA -0.254 3.916 4.170 0.001 0.000 0.245 14 I C 2.421 178.604 176.117 0.110 0.000 1.102 14 I CA 1.934 63.323 61.300 0.149 0.000 1.385 14 I CB -0.382 37.663 38.000 0.074 0.000 1.064 14 I HN 0.408 nan 8.210 nan 0.000 0.414 15 T N -1.096 113.459 114.554 0.003 0.000 3.060 15 T HA 0.084 4.435 4.350 0.001 0.000 0.249 15 T C 0.939 175.604 174.700 -0.058 0.000 1.079 15 T CA -0.595 61.509 62.100 0.006 0.000 1.013 15 T CB -0.276 68.605 68.868 0.023 0.000 0.975 15 T HN 0.310 nan 8.240 nan 0.000 0.518 16 R N 1.460 121.840 120.500 -0.199 0.000 2.623 16 R HA 0.204 4.544 4.340 0.001 0.000 0.271 16 R C 0.106 176.330 176.300 -0.126 0.000 1.043 16 R CA -0.030 55.929 56.100 -0.236 0.000 1.083 16 R CB -0.148 29.872 30.300 -0.466 0.000 0.974 16 R HN 0.026 nan 8.270 nan 0.000 0.436 17 N N -0.352 118.296 118.700 -0.086 0.000 2.955 17 N HA -0.172 4.568 4.740 0.001 0.000 0.230 17 N C -0.455 175.113 175.510 0.097 0.000 0.891 17 N CA 1.426 54.456 53.050 -0.033 0.000 1.002 17 N CB -0.934 37.502 38.487 -0.084 0.000 1.063 17 N HN 0.605 nan 8.380 nan 0.000 0.601 18 L N 1.053 122.325 121.223 0.081 0.000 2.452 18 L HA 0.065 4.406 4.340 0.001 0.000 0.267 18 L C 2.030 178.966 176.870 0.111 0.000 1.188 18 L CA 0.285 55.208 54.840 0.138 0.000 0.821 18 L CB 0.491 42.644 42.059 0.156 0.000 1.102 18 L HN 0.197 nan 8.230 nan 0.000 0.470 19 Q N 0.913 120.781 119.800 0.113 0.000 2.163 19 Q HA 0.037 4.378 4.340 0.001 0.000 0.198 19 Q C 0.139 176.187 176.000 0.081 0.000 0.954 19 Q CA 0.893 56.745 55.803 0.082 0.000 0.851 19 Q CB 0.627 29.401 28.738 0.061 0.000 0.928 19 Q HN 0.660 nan 8.270 nan 0.000 0.459 20 E N -0.800 119.463 120.200 0.104 0.000 2.375 20 E HA 0.381 4.732 4.350 0.001 0.000 0.280 20 E C -1.897 174.780 176.600 0.128 0.000 0.972 20 E CA -0.642 55.819 56.400 0.102 0.000 0.782 20 E CB 2.302 32.057 29.700 0.093 0.000 1.229 20 E HN -0.002 nan 8.360 nan 0.000 0.439 21 V N 4.587 124.565 119.914 0.105 0.000 2.444 21 V HA 0.424 4.544 4.120 0.001 0.000 0.294 21 V C -0.357 175.794 176.094 0.094 0.000 1.022 21 V CA -0.648 61.713 62.300 0.102 0.000 0.850 21 V CB 1.393 33.260 31.823 0.072 0.000 0.992 21 V HN 0.600 nan 8.190 nan 0.000 0.426 22 L N 4.148 125.438 121.223 0.112 0.000 2.296 22 L HA 0.746 5.087 4.340 0.001 0.000 0.286 22 L C 0.951 177.860 176.870 0.065 0.000 1.023 22 L CA -0.090 54.816 54.840 0.109 0.000 0.812 22 L CB 1.635 43.801 42.059 0.178 0.000 1.223 22 L HN 0.941 nan 8.230 nan 0.000 0.421 23 G N 1.857 110.683 108.800 0.044 0.000 2.167 23 G HA2 -0.229 3.732 3.960 0.001 0.000 0.194 23 G HA3 -0.229 3.732 3.960 0.001 0.000 0.194 23 G C 0.650 175.550 174.900 -0.000 0.000 1.027 23 G CA 0.307 45.415 45.100 0.012 0.000 0.717 23 G HN 0.810 nan 8.290 nan 0.000 0.501 24 E N -0.139 120.069 120.200 0.012 0.000 2.118 24 E HA -0.198 4.152 4.350 0.001 0.000 0.195 24 E C 1.902 178.503 176.600 0.001 0.000 0.992 24 E CA 1.587 57.992 56.400 0.008 0.000 0.804 24 E CB -0.082 29.629 29.700 0.018 0.000 0.741 24 E HN 0.739 nan 8.360 nan 0.000 0.458 25 E N 0.362 120.563 120.200 0.002 0.000 2.038 25 E HA -0.282 4.068 4.350 0.001 0.000 0.195 25 E C 2.066 178.661 176.600 -0.009 0.000 1.000 25 E CA 1.641 58.040 56.400 -0.001 0.000 0.803 25 E CB -0.037 29.664 29.700 0.001 0.000 0.750 25 E HN -0.012 nan 8.360 nan 0.000 0.448 26 K N 0.480 120.871 120.400 -0.015 0.000 2.097 26 K HA -0.145 4.176 4.320 0.001 0.000 0.205 26 K C 2.087 178.667 176.600 -0.033 0.000 1.050 26 K CA 0.920 57.192 56.287 -0.024 0.000 0.938 26 K CB -0.560 31.921 32.500 -0.032 0.000 0.718 26 K HN 0.181 nan 8.250 nan 0.000 0.442 27 L N 1.303 122.505 121.223 -0.036 0.000 2.012 27 L HA -0.167 4.174 4.340 0.001 0.000 0.210 27 L C 1.681 178.534 176.870 -0.030 0.000 1.073 27 L CA 1.954 56.768 54.840 -0.043 0.000 0.748 27 L CB -0.450 41.585 42.059 -0.040 0.000 0.891 27 L HN 0.143 nan 8.230 nan 0.000 0.431 28 K N -0.667 119.723 120.400 -0.017 0.000 2.148 28 K HA -0.133 4.188 4.320 0.001 0.000 0.204 28 K C 1.928 178.520 176.600 -0.013 0.000 1.050 28 K CA 1.462 57.743 56.287 -0.010 0.000 0.942 28 K CB -0.110 32.388 32.500 -0.003 0.000 0.724 28 K HN 0.499 nan 8.250 nan 0.000 0.446 29 E N 0.802 120.992 120.200 -0.015 0.000 2.077 29 E HA -0.161 4.190 4.350 0.001 0.000 0.193 29 E C 2.022 178.610 176.600 -0.020 0.000 0.989 29 E CA 0.963 57.354 56.400 -0.016 0.000 0.800 29 E CB -0.085 29.605 29.700 -0.016 0.000 0.746 29 E HN 0.283 nan 8.360 nan 0.000 0.452 30 I N 1.020 121.574 120.570 -0.027 0.000 2.202 30 I HA -0.262 3.908 4.170 0.001 0.000 0.242 30 I C 2.307 178.408 176.117 -0.028 0.000 1.091 30 I CA 0.985 62.265 61.300 -0.032 0.000 1.368 30 I CB -0.196 37.776 38.000 -0.046 0.000 1.058 30 I HN 0.097 nan 8.210 nan 0.000 0.410 31 L N 0.486 121.693 121.223 -0.026 0.000 2.265 31 L HA -0.191 4.149 4.340 0.001 0.000 0.215 31 L C 2.331 179.193 176.870 -0.012 0.000 1.117 31 L CA 1.197 56.025 54.840 -0.019 0.000 0.782 31 L CB -0.557 41.493 42.059 -0.015 0.000 0.914 31 L HN 0.226 nan 8.230 nan 0.000 0.441 32 K N -0.167 120.226 120.400 -0.012 0.000 2.288 32 K HA -0.102 4.218 4.320 0.001 0.000 0.201 32 K C 1.552 178.146 176.600 -0.009 0.000 1.048 32 K CA 0.988 57.270 56.287 -0.008 0.000 0.956 32 K CB 0.164 32.659 32.500 -0.008 0.000 0.746 32 K HN 0.438 nan 8.250 nan 0.000 0.461 33 E N -0.324 119.868 120.200 -0.013 0.000 2.332 33 E HA 0.040 4.390 4.350 0.001 0.000 0.202 33 E C 0.481 177.072 176.600 -0.015 0.000 0.877 33 E CA 0.057 56.449 56.400 -0.013 0.000 0.979 33 E CB 0.697 30.388 29.700 -0.015 0.000 0.969 33 E HN 0.173 nan 8.360 nan 0.000 0.495 34 R N 0.082 120.571 120.500 -0.019 0.000 2.909 34 R HA 0.380 4.721 4.340 0.001 0.000 0.262 34 R C -0.956 175.329 176.300 -0.024 0.000 1.095 34 R CA -0.887 55.201 56.100 -0.021 0.000 0.965 34 R CB 0.754 31.040 30.300 -0.024 0.000 1.300 34 R HN -0.264 nan 8.270 nan 0.000 0.442 35 E N 1.022 121.207 120.200 -0.026 0.000 2.331 35 E HA 0.174 4.525 4.350 0.001 0.000 0.272 35 E C -0.602 175.971 176.600 -0.046 0.000 1.036 35 E CA -0.732 55.650 56.400 -0.031 0.000 0.864 35 E CB 1.295 30.980 29.700 -0.025 0.000 1.035 35 E HN 0.360 nan 8.360 nan 0.000 0.408 36 L N 2.368 123.554 121.223 -0.060 0.000 2.380 36 L HA 0.128 4.469 4.340 0.001 0.000 0.273 36 L C -0.199 176.614 176.870 -0.095 0.000 1.138 36 L CA 0.232 55.019 54.840 -0.089 0.000 0.832 36 L CB 0.377 42.362 42.059 -0.123 0.000 1.124 36 L HN 0.273 nan 8.230 nan 0.000 0.454 37 K N 6.703 127.047 120.400 -0.093 0.000 2.240 37 K HA 0.558 4.878 4.320 0.001 0.000 0.271 37 K C -0.938 175.607 176.600 -0.090 0.000 1.018 37 K CA -0.282 55.958 56.287 -0.079 0.000 0.874 37 K CB 1.556 34.015 32.500 -0.068 0.000 1.098 37 K HN 0.613 nan 8.250 nan 0.000 0.458 38 I N 3.000 123.521 120.570 -0.081 0.000 2.894 38 I HA 0.474 4.645 4.170 0.001 0.000 0.302 38 I C -1.659 174.513 176.117 0.091 0.000 1.188 38 I CA -1.002 60.250 61.300 -0.081 0.000 1.014 38 I CB 1.645 39.440 38.000 -0.343 0.000 1.242 38 I HN 0.726 nan 8.210 nan 0.000 0.430 39 Y N 4.140 124.435 120.300 -0.009 0.000 2.609 39 Y HA 0.728 5.279 4.550 0.001 0.000 0.342 39 Y C -2.150 173.911 175.900 0.269 0.000 1.058 39 Y CA -1.151 57.006 58.100 0.095 0.000 1.055 39 Y CB 1.334 39.809 38.460 0.026 0.000 1.292 39 Y HN 0.701 nan 8.280 nan 0.000 0.476 40 W N 2.788 124.099 121.300 0.017 0.000 2.839 40 W HA 0.782 5.442 4.660 0.001 0.000 0.334 40 W C -1.345 175.193 176.519 0.033 0.000 1.064 40 W CA -1.168 56.156 57.345 -0.035 0.000 1.236 40 W CB 2.202 31.808 29.460 0.243 0.000 1.405 40 W HN 0.959 nan 8.180 nan 0.000 0.478 41 G N 2.027 110.388 108.800 -0.731 0.000 2.453 41 G HA2 0.590 4.551 3.960 0.001 0.000 0.323 41 G HA3 0.590 4.551 3.960 0.001 0.000 0.323 41 G C -1.493 172.754 174.900 -1.088 0.000 1.198 41 G CA -0.685 44.031 45.100 -0.640 0.000 0.959 41 G HN 0.425 nan 8.290 nan 0.000 0.482 42 T N -0.583 113.546 114.554 -0.709 0.000 2.991 42 T HA 0.603 4.954 4.350 0.001 0.000 0.303 42 T C 0.006 174.641 174.700 -0.109 0.000 1.015 42 T CA -0.006 61.841 62.100 -0.421 0.000 1.007 42 T CB 0.958 69.663 68.868 -0.271 0.000 1.034 42 T HN 1.124 nan 8.240 nan 0.000 0.446 43 A N 3.283 126.082 122.820 -0.035 0.000 2.440 43 A HA 0.515 4.836 4.320 0.001 0.000 0.251 43 A C 1.033 178.546 177.584 -0.118 0.000 1.089 43 A CA -0.119 51.910 52.037 -0.012 0.000 0.779 43 A CB -0.091 18.969 19.000 0.100 0.000 1.022 43 A HN 1.039 nan 8.150 nan 0.000 0.492 44 T N 1.163 115.538 114.554 -0.297 0.000 3.842 44 T HA 0.345 4.696 4.350 0.001 0.000 0.267 44 T C 0.883 175.419 174.700 -0.273 0.000 1.173 44 T CA 0.097 61.754 62.100 -0.739 0.000 1.142 44 T CB -0.896 67.626 68.868 -0.577 0.000 1.191 44 T HN 0.846 nan 8.240 nan 0.000 0.895 45 T N 0.705 115.268 114.554 0.015 0.000 2.589 45 T HA 0.556 4.906 4.350 0.001 0.000 0.178 45 T C 1.238 176.202 174.700 0.440 0.000 0.708 45 T CA 0.105 62.334 62.100 0.216 0.000 1.734 45 T CB -0.585 68.407 68.868 0.207 0.000 2.792 45 T HN 0.581 nan 8.240 nan 0.000 0.406 46 G N 1.019 110.062 108.800 0.404 0.000 2.569 46 G HA2 0.385 4.345 3.960 0.001 0.000 0.249 46 G HA3 0.385 4.345 3.960 0.001 0.000 0.249 46 G C -0.473 174.563 174.900 0.226 0.000 1.216 46 G CA -0.680 44.598 45.100 0.297 0.000 0.845 46 G HN 0.737 nan 8.290 nan 0.000 0.568 47 K N 1.671 121.903 120.400 -0.280 0.000 2.453 47 K HA 0.087 4.408 4.320 0.001 0.000 0.280 47 K C -2.067 174.415 176.600 -0.197 0.000 1.045 47 K CA -0.859 55.170 56.287 -0.431 0.000 1.059 47 K CB 0.285 32.324 32.500 -0.768 0.000 0.901 47 K HN 0.121 nan 8.250 nan 0.000 0.475 48 P HA -0.036 nan 4.420 nan 0.000 0.265 48 P C -0.933 176.111 177.300 -0.427 0.000 1.193 48 P CA 0.306 62.858 63.100 -0.913 0.000 0.765 48 P CB 0.502 31.354 31.700 -1.414 0.000 0.823 49 H N 0.260 119.162 119.070 -0.280 0.000 2.858 49 H HA 0.239 4.795 4.556 0.001 0.000 0.318 49 H C 1.241 176.612 175.328 0.073 0.000 1.419 49 H CA -0.797 55.217 56.048 -0.056 0.000 1.373 49 H CB -0.051 29.731 29.762 0.034 0.000 1.915 49 H HN 0.157 nan 8.280 nan 0.000 0.704 50 V N -2.177 117.865 119.914 0.213 0.000 2.688 50 V HA -0.157 3.963 4.120 0.001 0.000 0.256 50 V C 2.387 178.724 176.094 0.404 0.000 1.084 50 V CA 1.906 64.407 62.300 0.334 0.000 1.103 50 V CB -1.792 30.204 31.823 0.289 0.000 0.688 50 V HN 0.810 nan 8.190 nan 0.000 0.480 51 A N -0.871 122.088 122.820 0.231 0.000 2.070 51 A HA -0.118 4.202 4.320 0.001 0.000 0.220 51 A C 1.928 179.556 177.584 0.073 0.000 1.159 51 A CA 1.601 53.746 52.037 0.181 0.000 0.656 51 A CB -0.883 18.189 19.000 0.120 0.000 0.800 51 A HN 0.635 nan 8.150 nan 0.000 0.453 52 Y N -1.595 118.577 120.300 -0.213 0.000 2.483 52 Y HA -0.102 4.449 4.550 0.001 0.000 0.291 52 Y C 1.664 177.440 175.900 -0.206 0.000 1.143 52 Y CA 0.603 58.576 58.100 -0.211 0.000 1.289 52 Y CB -0.625 37.668 38.460 -0.279 0.000 0.983 52 Y HN 0.385 nan 8.280 nan 0.000 0.556 53 F N -1.581 118.422 119.950 0.088 0.000 2.365 53 F HA -0.179 4.348 4.527 0.001 0.000 0.300 53 F C 2.144 177.861 175.800 -0.139 0.000 1.090 53 F CA 0.645 58.637 58.000 -0.014 0.000 1.408 53 F CB -0.747 38.276 39.000 0.039 0.000 1.060 53 F HN -0.162 nan 8.300 nan 0.000 0.534 54 V N 1.675 121.607 119.914 0.031 0.000 2.244 54 V HA -0.201 3.920 4.120 0.001 0.000 0.244 54 V C -0.131 175.896 176.094 -0.111 0.000 1.042 54 V CA 2.100 64.360 62.300 -0.066 0.000 1.006 54 V CB -1.744 30.033 31.823 -0.077 0.000 0.641 54 V HN 0.136 nan 8.190 nan 0.000 0.446 55 P HA -0.139 nan 4.420 nan 0.000 0.219 55 P C 1.811 178.853 177.300 -0.430 0.000 1.150 55 P CA 1.401 64.362 63.100 -0.233 0.000 0.814 55 P CB -0.143 31.262 31.700 -0.491 0.000 0.787 56 M N -0.128 119.254 119.600 -0.362 0.000 2.213 56 M HA -0.066 4.415 4.480 0.001 0.000 0.263 56 M C 2.097 178.249 176.300 -0.248 0.000 1.062 56 M CA 1.405 56.532 55.300 -0.288 0.000 1.105 56 M CB -1.832 30.679 32.600 -0.149 0.000 1.385 56 M HN -0.071 nan 8.290 nan 0.000 0.417 57 S N 0.072 115.643 115.700 -0.215 0.000 2.402 57 S HA -0.061 4.410 4.470 0.001 0.000 0.229 57 S C 1.922 176.277 174.600 -0.408 0.000 1.021 57 S CA 0.863 58.924 58.200 -0.231 0.000 0.974 57 S CB 0.037 63.130 63.200 -0.178 0.000 0.800 57 S HN 0.320 nan 8.310 nan 0.000 0.484 58 K N 1.415 121.462 120.400 -0.588 0.000 2.155 58 K HA 0.185 4.506 4.320 0.001 0.000 0.203 58 K C 1.839 177.518 176.600 -1.535 0.000 1.052 58 K CA 0.659 56.296 56.287 -1.084 0.000 0.948 58 K CB -0.556 31.101 32.500 -1.406 0.000 0.728 58 K HN 0.392 nan 8.250 nan 0.000 0.448 59 I N 0.946 120.927 120.570 -0.981 0.000 2.226 59 I HA -0.271 3.900 4.170 0.001 0.000 0.245 59 I C 2.298 178.179 176.117 -0.393 0.000 1.100 59 I CA 1.113 62.055 61.300 -0.597 0.000 1.374 59 I CB -0.330 37.500 38.000 -0.283 0.000 1.057 59 I HN 0.029 nan 8.210 nan 0.000 0.413 60 A N 0.467 123.085 122.820 -0.338 0.000 1.902 60 A HA -0.248 4.073 4.320 0.001 0.000 0.217 60 A C 1.929 179.388 177.584 -0.208 0.000 1.181 60 A CA 2.097 54.016 52.037 -0.196 0.000 0.623 60 A CB -0.567 18.344 19.000 -0.148 0.000 0.818 60 A HN 0.330 nan 8.150 nan 0.000 0.443 61 D N -0.659 119.530 120.400 -0.351 0.000 2.117 61 D HA -0.111 4.530 4.640 0.001 0.000 0.197 61 D C 1.603 177.835 176.300 -0.115 0.000 0.987 61 D CA 1.071 54.908 54.000 -0.271 0.000 0.829 61 D CB -0.415 40.153 40.800 -0.386 0.000 0.961 61 D HN 0.423 nan 8.370 nan 0.000 0.460 62 F N 0.697 120.548 119.950 -0.166 0.000 2.134 62 F HA -0.047 4.481 4.527 0.001 0.000 0.299 62 F C 2.423 178.169 175.800 -0.089 0.000 1.097 62 F CA 0.381 58.300 58.000 -0.136 0.000 1.264 62 F CB -1.154 37.752 39.000 -0.156 0.000 1.001 62 F HN -0.025 nan 8.300 nan 0.000 0.479 63 L N -0.249 121.029 121.223 0.092 0.000 2.093 63 L HA -0.198 4.143 4.340 0.001 0.000 0.208 63 L C 2.323 179.208 176.870 0.025 0.000 1.085 63 L CA 1.307 56.173 54.840 0.044 0.000 0.755 63 L CB -0.626 41.443 42.059 0.016 0.000 0.904 63 L HN 0.082 nan 8.230 nan 0.000 0.435 64 K N 0.124 120.529 120.400 0.008 0.000 2.209 64 K HA -0.087 4.233 4.320 0.001 0.000 0.204 64 K C 1.830 178.442 176.600 0.020 0.000 1.048 64 K CA 1.180 57.471 56.287 0.007 0.000 0.940 64 K CB -0.149 32.346 32.500 -0.009 0.000 0.729 64 K HN 0.262 nan 8.250 nan 0.000 0.451 65 A N 0.324 123.165 122.820 0.035 0.000 2.251 65 A HA 0.223 4.544 4.320 0.001 0.000 0.209 65 A C 1.331 178.930 177.584 0.026 0.000 1.187 65 A CA 0.676 52.736 52.037 0.037 0.000 0.823 65 A CB -0.309 18.725 19.000 0.057 0.000 0.846 65 A HN 0.393 nan 8.150 nan 0.000 0.486 66 G N -1.630 107.185 108.800 0.024 0.000 2.159 66 G HA2 -0.288 3.673 3.960 0.001 0.000 0.256 66 G HA3 -0.288 3.673 3.960 0.001 0.000 0.256 66 G C 0.366 175.269 174.900 0.005 0.000 0.977 66 G CA 0.091 45.198 45.100 0.012 0.000 0.652 66 G HN 0.616 nan 8.290 nan 0.000 0.531 67 C N 0.797 120.104 119.300 0.012 0.000 2.689 67 C HA 0.433 4.893 4.460 0.001 0.000 0.409 67 C C 1.005 175.988 174.990 -0.010 0.000 1.293 67 C CA -0.201 58.809 59.018 -0.014 0.000 2.136 67 C CB 0.500 28.221 27.740 -0.031 0.000 2.719 67 C HN 0.540 nan 8.230 nan 0.000 0.644 68 E N 0.891 121.073 120.200 -0.030 0.000 2.089 68 E HA 0.387 4.738 4.350 0.001 0.000 0.284 68 E C -0.906 175.678 176.600 -0.026 0.000 1.023 68 E CA -0.150 56.234 56.400 -0.028 0.000 0.819 68 E CB 0.897 30.575 29.700 -0.036 0.000 1.076 68 E HN 0.423 nan 8.360 nan 0.000 0.396 69 V N 3.256 123.162 119.914 -0.014 0.000 2.483 69 V HA 0.346 4.467 4.120 0.001 0.000 0.295 69 V C 0.170 176.246 176.094 -0.030 0.000 1.035 69 V CA -0.563 61.742 62.300 0.009 0.000 0.896 69 V CB 1.967 33.823 31.823 0.055 0.000 0.986 69 V HN 0.619 nan 8.190 nan 0.000 0.447 70 T N 5.589 120.161 114.554 0.028 0.000 2.841 70 T HA 0.655 5.005 4.350 0.001 0.000 0.283 70 T C -0.478 174.271 174.700 0.081 0.000 1.000 70 T CA -0.228 61.869 62.100 -0.005 0.000 0.977 70 T CB 1.321 70.197 68.868 0.012 0.000 0.979 70 T HN 0.396 nan 8.240 nan 0.000 0.446 71 I N 3.475 124.016 120.570 -0.049 0.000 2.389 71 I HA 0.386 4.557 4.170 0.001 0.000 0.288 71 I C -0.878 175.155 176.117 -0.139 0.000 0.999 71 I CA -0.934 60.381 61.300 0.025 0.000 1.129 71 I CB 1.630 39.646 38.000 0.027 0.000 1.288 71 I HN 0.329 nan 8.210 nan 0.000 0.444 72 L N 7.639 128.806 121.223 -0.093 0.000 2.282 72 L HA 0.492 4.833 4.340 0.001 0.000 0.288 72 L C -1.219 175.474 176.870 -0.294 0.000 1.033 72 L CA 0.203 54.972 54.840 -0.117 0.000 0.807 72 L CB 0.605 42.703 42.059 0.064 0.000 1.209 72 L HN 0.239 nan 8.230 nan 0.000 0.423 73 F N 5.196 125.209 119.950 0.104 0.000 2.334 73 F HA 0.479 5.007 4.527 0.001 0.000 0.365 73 F C 0.901 176.666 175.800 -0.057 0.000 1.124 73 F CA -0.573 57.444 58.000 0.028 0.000 1.166 73 F CB 0.810 39.847 39.000 0.062 0.000 1.355 73 F HN 0.647 nan 8.300 nan 0.000 0.532 74 A N 3.083 125.912 122.820 0.016 0.000 2.981 74 A HA 0.156 4.476 4.320 0.001 0.000 0.280 74 A C 1.285 178.859 177.584 -0.018 0.000 1.743 74 A CA -0.399 51.630 52.037 -0.014 0.000 1.430 74 A CB -0.708 18.224 19.000 -0.113 0.000 1.085 74 A HN 0.710 nan 8.150 nan 0.000 0.597 75 D N 1.724 122.079 120.400 -0.076 0.000 2.149 75 D HA -0.195 4.445 4.640 0.001 0.000 0.201 75 D C 1.495 177.694 176.300 -0.169 0.000 0.972 75 D CA 0.745 54.640 54.000 -0.174 0.000 0.835 75 D CB -0.339 40.290 40.800 -0.285 0.000 0.966 75 D HN 0.428 nan 8.370 nan 0.000 0.476 76 L N 0.513 121.650 121.223 -0.144 0.000 2.093 76 L HA -0.096 4.245 4.340 0.001 0.000 0.208 76 L C 2.115 178.983 176.870 -0.003 0.000 1.085 76 L CA 1.797 56.600 54.840 -0.063 0.000 0.755 76 L CB -0.896 41.106 42.059 -0.094 0.000 0.904 76 L HN -0.031 nan 8.230 nan 0.000 0.435 77 H N -0.720 118.307 119.070 -0.072 0.000 2.387 77 H HA 0.017 4.573 4.556 0.001 0.000 0.299 77 H C 2.210 177.603 175.328 0.109 0.000 1.090 77 H CA 1.456 57.449 56.048 -0.092 0.000 1.332 77 H CB -0.240 29.324 29.762 -0.329 0.000 1.386 77 H HN 0.493 nan 8.280 nan 0.000 0.516 78 A N 0.038 122.961 122.820 0.171 0.000 1.933 78 A HA -0.238 4.083 4.320 0.001 0.000 0.218 78 A C 2.089 179.771 177.584 0.163 0.000 1.175 78 A CA 1.618 53.740 52.037 0.141 0.000 0.628 78 A CB -0.874 18.147 19.000 0.034 0.000 0.814 78 A HN 0.571 nan 8.150 nan 0.000 0.444 79 Y N 0.313 120.636 120.300 0.039 0.000 2.263 79 Y HA -0.003 4.547 4.550 0.001 0.000 0.292 79 Y C 1.829 177.794 175.900 0.107 0.000 1.130 79 Y CA 1.458 59.611 58.100 0.088 0.000 1.179 79 Y CB -0.157 38.405 38.460 0.169 0.000 0.998 79 Y HN 0.194 nan 8.280 nan 0.000 0.532 80 L N -0.116 121.183 121.223 0.127 0.000 2.376 80 L HA -0.089 4.251 4.340 0.001 0.000 0.219 80 L C 0.506 177.420 176.870 0.073 0.000 1.133 80 L CA 0.929 55.804 54.840 0.057 0.000 0.816 80 L CB -0.340 41.779 42.059 0.100 0.000 0.933 80 L HN 0.098 nan 8.230 nan 0.000 0.449 81 D N 1.123 121.599 120.400 0.127 0.000 2.631 81 D HA 0.002 4.643 4.640 0.001 0.000 0.227 81 D C 0.220 176.502 176.300 -0.031 0.000 1.146 81 D CA -0.070 53.954 54.000 0.039 0.000 1.009 81 D CB -0.497 40.356 40.800 0.088 0.000 1.057 81 D HN 0.017 nan 8.370 nan 0.000 0.509 82 N N 3.111 121.767 118.700 -0.073 0.000 2.721 82 N HA -0.246 4.494 4.740 0.001 0.000 0.249 82 N C -0.221 175.239 175.510 -0.084 0.000 1.072 82 N CA 0.622 53.622 53.050 -0.083 0.000 0.710 82 N CB -0.757 37.694 38.487 -0.060 0.000 0.993 82 N HN 0.662 nan 8.380 nan 0.000 0.547 83 M N -1.620 117.895 119.600 -0.143 0.000 2.259 83 M HA -0.290 4.190 4.480 0.001 0.000 0.188 83 M C 0.642 176.942 176.300 0.000 0.000 0.665 83 M CA 1.044 56.276 55.300 -0.113 0.000 0.464 83 M CB -1.001 31.520 32.600 -0.131 0.000 1.063 83 M HN 0.125 nan 8.290 nan 0.000 0.912 84 K N 0.178 120.596 120.400 0.029 0.000 2.611 84 K HA 0.349 4.670 4.320 0.001 0.000 0.193 84 K C 0.447 177.091 176.600 0.074 0.000 1.026 84 K CA 0.635 56.956 56.287 0.057 0.000 1.063 84 K CB 0.166 32.710 32.500 0.073 0.000 0.839 84 K HN 0.631 nan 8.250 nan 0.000 0.505 85 A N 1.868 124.734 122.820 0.077 0.000 2.540 85 A HA 0.219 4.539 4.320 0.001 0.000 0.315 85 A C -2.879 174.781 177.584 0.127 0.000 1.037 85 A CA -1.336 50.740 52.037 0.064 0.000 0.940 85 A CB 0.671 19.681 19.000 0.017 0.000 1.262 85 A HN -0.115 nan 8.150 nan 0.000 0.377 86 P HA -0.042 nan 4.420 nan 0.000 0.270 86 P C 0.702 178.104 177.300 0.169 0.000 1.223 86 P CA -0.117 63.100 63.100 0.196 0.000 0.785 86 P CB 0.591 32.361 31.700 0.117 0.000 0.923 87 W N 1.959 123.275 121.300 0.027 0.000 2.425 87 W HA -0.101 4.559 4.660 0.001 0.000 0.277 87 W C 1.462 177.924 176.519 -0.095 0.000 1.231 87 W CA 1.454 58.721 57.345 -0.130 0.000 1.248 87 W CB -0.062 29.225 29.460 -0.289 0.000 1.117 87 W HN 0.498 nan 8.180 nan 0.000 0.568 88 E N 0.009 120.285 120.200 0.127 0.000 2.107 88 E HA -0.193 4.157 4.350 0.001 0.000 0.191 88 E C 1.965 178.534 176.600 -0.051 0.000 0.982 88 E CA 1.036 57.466 56.400 0.050 0.000 0.809 88 E CB -0.337 29.397 29.700 0.057 0.000 0.756 88 E HN 0.145 nan 8.360 nan 0.000 0.459 89 L N 0.632 121.813 121.223 -0.069 0.000 2.418 89 L HA -0.039 4.301 4.340 0.001 0.000 0.218 89 L C 1.993 178.751 176.870 -0.186 0.000 1.125 89 L CA 0.749 55.513 54.840 -0.127 0.000 0.835 89 L CB -0.269 41.712 42.059 -0.131 0.000 0.953 89 L HN 0.114 nan 8.230 nan 0.000 0.454 90 L N -0.666 120.420 121.223 -0.228 0.000 2.013 90 L HA -0.227 4.113 4.340 0.001 0.000 0.212 90 L C 2.543 179.242 176.870 -0.285 0.000 1.073 90 L CA 1.188 55.843 54.840 -0.309 0.000 0.753 90 L CB -0.453 41.283 42.059 -0.537 0.000 0.890 90 L HN 0.285 nan 8.230 nan 0.000 0.432 91 E N 0.043 120.079 120.200 -0.273 0.000 2.153 91 E HA -0.175 4.176 4.350 0.001 0.000 0.194 91 E C 2.309 178.825 176.600 -0.140 0.000 0.988 91 E CA 1.061 57.341 56.400 -0.199 0.000 0.811 91 E CB -0.238 29.368 29.700 -0.156 0.000 0.746 91 E HN 0.504 nan 8.360 nan 0.000 0.466 92 L N 0.091 121.235 121.223 -0.131 0.000 2.072 92 L HA -0.088 4.252 4.340 0.001 0.000 0.205 92 L C 2.571 179.402 176.870 -0.066 0.000 1.079 92 L CA 0.940 55.725 54.840 -0.092 0.000 0.752 92 L CB -0.215 41.777 42.059 -0.110 0.000 0.906 92 L HN 0.011 nan 8.230 nan 0.000 0.436 93 R N -0.732 119.691 120.500 -0.128 0.000 2.115 93 R HA -0.083 4.258 4.340 0.001 0.000 0.226 93 R C 2.217 178.538 176.300 0.035 0.000 1.100 93 R CA 0.801 56.876 56.100 -0.042 0.000 0.980 93 R CB -0.289 29.918 30.300 -0.156 0.000 0.875 93 R HN 0.180 nan 8.270 nan 0.000 0.445 94 V N 0.440 120.285 119.914 -0.116 0.000 2.343 94 V HA -0.239 3.882 4.120 0.001 0.000 0.247 94 V C 2.112 178.090 176.094 -0.193 0.000 1.051 94 V CA 1.912 64.096 62.300 -0.195 0.000 1.036 94 V CB -0.272 31.431 31.823 -0.199 0.000 0.654 94 V HN 0.285 nan 8.190 nan 0.000 0.451 95 S N -1.224 114.415 115.700 -0.101 0.000 2.356 95 S HA -0.237 4.233 4.470 0.001 0.000 0.223 95 S C 1.855 176.451 174.600 -0.006 0.000 1.032 95 S CA 1.911 60.060 58.200 -0.085 0.000 1.005 95 S CB -0.472 62.701 63.200 -0.045 0.000 0.867 95 S HN 0.674 nan 8.310 nan 0.000 0.449 96 Y N 0.883 121.200 120.300 0.028 0.000 2.145 96 Y HA -0.229 4.322 4.550 0.001 0.000 0.286 96 Y C 2.107 178.092 175.900 0.141 0.000 1.145 96 Y CA 1.454 59.645 58.100 0.153 0.000 1.148 96 Y CB -0.541 38.072 38.460 0.255 0.000 0.981 96 Y HN 0.192 nan 8.280 nan 0.000 0.507 97 Y N 0.930 121.248 120.300 0.031 0.000 2.145 97 Y HA -0.247 4.303 4.550 0.001 0.000 0.286 97 Y C 2.454 178.201 175.900 -0.255 0.000 1.145 97 Y CA 2.080 60.147 58.100 -0.055 0.000 1.148 97 Y CB -0.623 37.835 38.460 -0.003 0.000 0.981 97 Y HN 0.250 nan 8.280 nan 0.000 0.507 98 E N -0.355 119.576 120.200 -0.449 0.000 2.058 98 E HA -0.226 4.125 4.350 0.001 0.000 0.194 98 E C 1.931 178.388 176.600 -0.238 0.000 0.997 98 E CA 1.258 57.347 56.400 -0.517 0.000 0.801 98 E CB -0.247 29.113 29.700 -0.567 0.000 0.746 98 E HN 0.500 nan 8.360 nan 0.000 0.450 99 N N 0.688 119.276 118.700 -0.187 0.000 2.084 99 N HA -0.133 4.608 4.740 0.001 0.000 0.190 99 N C 1.953 177.493 175.510 0.051 0.000 1.030 99 N CA 0.778 53.761 53.050 -0.112 0.000 0.849 99 N CB -0.446 37.937 38.487 -0.174 0.000 1.012 99 N HN 0.017 nan 8.380 nan 0.000 0.423 100 V N 1.657 121.556 119.914 -0.025 0.000 2.548 100 V HA -0.080 4.041 4.120 0.001 0.000 0.249 100 V C 2.042 178.056 176.094 -0.133 0.000 1.055 100 V CA 0.809 63.006 62.300 -0.172 0.000 1.065 100 V CB -0.218 31.241 31.823 -0.606 0.000 0.681 100 V HN 0.133 nan 8.190 nan 0.000 0.462 101 I N -0.004 120.544 120.570 -0.038 0.000 2.353 101 I HA -0.152 4.019 4.170 0.001 0.000 0.248 101 I C 2.392 178.576 176.117 0.113 0.000 1.119 101 I CA 1.539 62.897 61.300 0.097 0.000 1.417 101 I CB -1.123 37.126 38.000 0.414 0.000 1.078 101 I HN 0.356 nan 8.210 nan 0.000 0.421 102 K N 0.845 121.279 120.400 0.057 0.000 2.097 102 K HA -0.075 4.245 4.320 0.001 0.000 0.205 102 K C 2.200 178.838 176.600 0.062 0.000 1.050 102 K CA 1.357 57.668 56.287 0.041 0.000 0.938 102 K CB -0.114 32.315 32.500 -0.118 0.000 0.718 102 K HN 0.253 nan 8.250 nan 0.000 0.442 103 A N 1.336 124.189 122.820 0.055 0.000 1.902 103 A HA -0.155 4.166 4.320 0.001 0.000 0.217 103 A C 2.128 179.755 177.584 0.072 0.000 1.181 103 A CA 1.403 53.491 52.037 0.085 0.000 0.623 103 A CB -0.418 18.677 19.000 0.159 0.000 0.818 103 A HN 0.166 nan 8.150 nan 0.000 0.443 104 M N -0.669 118.937 119.600 0.010 0.000 2.086 104 M HA -0.100 4.381 4.480 0.001 0.000 0.261 104 M C 2.118 178.485 176.300 0.112 0.000 1.067 104 M CA 1.391 56.691 55.300 -0.000 0.000 1.116 104 M CB -0.513 31.916 32.600 -0.286 0.000 1.348 104 M HN 0.364 nan 8.290 nan 0.000 0.407 105 L N -0.267 121.011 121.223 0.092 0.000 2.083 105 L HA -0.204 4.136 4.340 0.001 0.000 0.209 105 L C 2.305 179.242 176.870 0.111 0.000 1.083 105 L CA 1.335 56.243 54.840 0.112 0.000 0.752 105 L CB -0.633 41.518 42.059 0.153 0.000 0.899 105 L HN 0.350 nan 8.230 nan 0.000 0.433 106 E N -0.759 119.505 120.200 0.107 0.000 2.106 106 E HA -0.199 4.152 4.350 0.001 0.000 0.192 106 E C 2.344 178.999 176.600 0.092 0.000 0.984 106 E CA 1.258 57.712 56.400 0.091 0.000 0.806 106 E CB -0.048 29.699 29.700 0.079 0.000 0.750 106 E HN 0.292 nan 8.360 nan 0.000 0.458 107 S N 1.249 117.021 115.700 0.119 0.000 2.368 107 S HA -0.124 4.347 4.470 0.001 0.000 0.225 107 S C 1.939 176.605 174.600 0.110 0.000 1.030 107 S CA 1.075 59.352 58.200 0.128 0.000 0.999 107 S CB -0.266 63.054 63.200 0.199 0.000 0.844 107 S HN 0.390 nan 8.310 nan 0.000 0.459 108 I N -1.698 118.952 120.570 0.133 0.000 3.749 108 I HA 0.424 4.594 4.170 0.001 0.000 0.314 108 I C 1.084 177.230 176.117 0.048 0.000 1.267 108 I CA 0.297 61.646 61.300 0.082 0.000 1.169 108 I CB -0.821 37.241 38.000 0.103 0.000 1.009 108 I HN 0.350 nan 8.210 nan 0.000 0.444 109 G N 1.762 110.595 108.800 0.054 0.000 2.246 109 G HA2 -0.205 3.755 3.960 0.001 0.000 0.273 109 G HA3 -0.205 3.755 3.960 0.001 0.000 0.273 109 G C -0.032 174.890 174.900 0.037 0.000 1.055 109 G CA 0.200 45.325 45.100 0.041 0.000 0.851 109 G HN 0.334 nan 8.290 nan 0.000 0.500 110 V N 2.390 122.333 119.914 0.048 0.000 2.383 110 V HA 0.428 4.549 4.120 0.001 0.000 0.275 110 V C -1.082 175.048 176.094 0.060 0.000 1.036 110 V CA -1.472 60.853 62.300 0.042 0.000 0.889 110 V CB 1.564 33.411 31.823 0.040 0.000 0.985 110 V HN 0.321 nan 8.190 nan 0.000 0.459 111 P HA 0.139 nan 4.420 nan 0.000 0.267 111 P C 0.430 177.779 177.300 0.082 0.000 1.209 111 P CA 0.106 63.242 63.100 0.059 0.000 0.763 111 P CB 1.065 32.790 31.700 0.042 0.000 0.816 112 L N 2.587 123.878 121.223 0.114 0.000 2.477 112 L HA -0.046 4.295 4.340 0.001 0.000 0.220 112 L C 2.488 179.452 176.870 0.158 0.000 1.106 112 L CA 0.399 55.347 54.840 0.180 0.000 0.851 112 L CB -0.574 41.627 42.059 0.237 0.000 0.994 112 L HN 0.399 nan 8.230 nan 0.000 0.462 113 E N 2.356 122.619 120.200 0.105 0.000 2.209 113 E HA -0.275 4.076 4.350 0.001 0.000 0.196 113 E C 1.409 178.049 176.600 0.067 0.000 0.993 113 E CA 1.555 58.006 56.400 0.085 0.000 0.819 113 E CB -0.196 29.540 29.700 0.060 0.000 0.745 113 E HN 0.651 nan 8.360 nan 0.000 0.477 114 K N 0.377 120.806 120.400 0.048 0.000 2.354 114 K HA 0.239 4.559 4.320 0.001 0.000 0.194 114 K C 1.101 177.694 176.600 -0.013 0.000 1.038 114 K CA -0.215 56.084 56.287 0.020 0.000 1.052 114 K CB 0.212 32.721 32.500 0.014 0.000 0.861 114 K HN 0.024 nan 8.250 nan 0.000 0.535 115 L N 2.681 123.884 121.223 -0.034 0.000 2.397 115 L HA 0.180 4.521 4.340 0.001 0.000 0.271 115 L C -0.036 176.674 176.870 -0.266 0.000 1.148 115 L CA -0.370 54.356 54.840 -0.191 0.000 0.825 115 L CB 0.936 42.808 42.059 -0.312 0.000 1.117 115 L HN 0.125 nan 8.230 nan 0.000 0.456 116 K N 3.192 123.402 120.400 -0.316 0.000 2.235 116 K HA 0.433 4.754 4.320 0.001 0.000 0.266 116 K C -1.476 174.933 176.600 -0.317 0.000 0.980 116 K CA -0.484 55.686 56.287 -0.194 0.000 0.849 116 K CB 0.814 33.265 32.500 -0.081 0.000 1.098 116 K HN 0.205 nan 8.250 nan 0.000 0.445 117 F N 5.158 125.187 119.950 0.132 0.000 2.436 117 F HA 0.519 5.046 4.527 0.001 0.000 0.340 117 F C 0.082 175.996 175.800 0.189 0.000 1.113 117 F CA -0.787 57.329 58.000 0.193 0.000 1.022 117 F CB 1.335 40.538 39.000 0.339 0.000 1.128 117 F HN 0.381 nan 8.300 nan 0.000 0.466 118 I N 3.032 123.800 120.570 0.331 0.000 2.802 118 I HA 0.389 4.560 4.170 0.001 0.000 0.298 118 I C -1.415 174.889 176.117 0.312 0.000 1.176 118 I CA -0.805 60.660 61.300 0.274 0.000 1.025 118 I CB 2.002 40.105 38.000 0.173 0.000 1.243 118 I HN 0.545 nan 8.210 nan 0.000 0.424 119 K N 4.384 124.937 120.400 0.254 0.000 2.159 119 K HA 0.470 4.790 4.320 0.001 0.000 0.266 119 K C 0.824 177.434 176.600 0.016 0.000 0.975 119 K CA -0.017 56.373 56.287 0.173 0.000 0.865 119 K CB 1.717 34.275 32.500 0.096 0.000 1.087 119 K HN 0.809 nan 8.250 nan 0.000 0.446 120 G N 1.323 110.073 108.800 -0.084 0.000 2.491 120 G HA2 -0.331 3.630 3.960 0.001 0.000 0.218 120 G HA3 -0.331 3.630 3.960 0.001 0.000 0.218 120 G C 1.170 175.728 174.900 -0.570 0.000 1.180 120 G CA 1.690 46.570 45.100 -0.365 0.000 0.774 120 G HN 0.821 nan 8.290 nan 0.000 0.562 121 T N -1.229 113.132 114.554 -0.321 0.000 3.077 121 T HA -0.033 4.318 4.350 0.001 0.000 0.269 121 T C 1.557 176.134 174.700 -0.205 0.000 1.146 121 T CA 1.458 63.404 62.100 -0.257 0.000 1.091 121 T CB -0.148 68.636 68.868 -0.140 0.000 0.892 121 T HN 0.159 nan 8.240 nan 0.000 0.533 122 D N 0.965 121.262 120.400 -0.171 0.000 2.264 122 D HA -0.023 4.617 4.640 0.001 0.000 0.208 122 D C 1.241 177.553 176.300 0.020 0.000 0.966 122 D CA 1.183 55.173 54.000 -0.017 0.000 0.864 122 D CB -0.021 40.844 40.800 0.108 0.000 0.933 122 D HN 0.877 nan 8.370 nan 0.000 0.499 123 Y N -2.369 117.844 120.300 -0.144 0.000 2.491 123 Y HA 0.344 4.894 4.550 0.001 0.000 0.276 123 Y C 1.429 177.062 175.900 -0.444 0.000 1.041 123 Y CA -0.362 57.622 58.100 -0.193 0.000 1.191 123 Y CB -0.288 38.094 38.460 -0.129 0.000 1.365 123 Y HN -0.252 nan 8.280 nan 0.000 0.566 124 Q N 1.330 120.443 119.800 -1.145 0.000 2.515 124 Q HA 0.191 4.531 4.340 0.001 0.000 0.212 124 Q C 0.917 176.620 176.000 -0.495 0.000 0.970 124 Q CA 0.972 56.010 55.803 -1.275 0.000 0.941 124 Q CB 0.217 28.303 28.738 -1.085 0.000 0.998 124 Q HN 0.605 nan 8.270 nan 0.000 0.518 125 L N 0.021 121.083 121.223 -0.268 0.000 2.858 125 L HA 0.168 4.509 4.340 0.001 0.000 0.251 125 L C 0.572 177.433 176.870 -0.015 0.000 1.149 125 L CA -0.396 54.392 54.840 -0.086 0.000 0.955 125 L CB 0.539 42.566 42.059 -0.054 0.000 1.289 125 L HN 0.037 nan 8.230 nan 0.000 0.542 126 S N -0.665 115.034 115.700 -0.002 0.000 2.585 126 S HA 0.050 4.520 4.470 0.001 0.000 0.273 126 S C 1.095 175.763 174.600 0.113 0.000 1.339 126 S CA -0.447 57.797 58.200 0.073 0.000 1.028 126 S CB 1.624 64.898 63.200 0.123 0.000 0.906 126 S HN 0.239 nan 8.310 nan 0.000 0.528 127 K N 1.414 121.881 120.400 0.112 0.000 2.057 127 K HA -0.220 4.101 4.320 0.001 0.000 0.207 127 K C 2.154 178.847 176.600 0.155 0.000 1.049 127 K CA 1.893 58.252 56.287 0.121 0.000 0.931 127 K CB -0.371 32.191 32.500 0.102 0.000 0.714 127 K HN 0.916 nan 8.250 nan 0.000 0.440 128 E N -0.747 119.570 120.200 0.195 0.000 2.077 128 E HA -0.264 4.086 4.350 0.001 0.000 0.193 128 E C 2.080 178.852 176.600 0.286 0.000 0.989 128 E CA 1.211 57.766 56.400 0.259 0.000 0.800 128 E CB -0.705 29.190 29.700 0.325 0.000 0.746 128 E HN 0.451 nan 8.360 nan 0.000 0.452 129 Y N 2.292 122.612 120.300 0.033 0.000 2.200 129 Y HA -0.167 4.384 4.550 0.001 0.000 0.290 129 Y C 2.443 178.255 175.900 -0.148 0.000 1.137 129 Y CA 2.252 60.165 58.100 -0.311 0.000 1.163 129 Y CB -0.345 37.817 38.460 -0.497 0.000 0.988 129 Y HN -0.004 nan 8.280 nan 0.000 0.518 130 T N 1.154 115.761 114.554 0.089 0.000 2.746 130 T HA -0.204 4.146 4.350 0.001 0.000 0.267 130 T C 1.995 176.666 174.700 -0.049 0.000 1.039 130 T CA 1.728 63.809 62.100 -0.031 0.000 1.142 130 T CB -0.536 68.362 68.868 0.049 0.000 0.866 130 T HN 0.303 nan 8.240 nan 0.000 0.444 131 L N 0.780 122.060 121.223 0.095 0.000 2.083 131 L HA -0.132 4.209 4.340 0.001 0.000 0.209 131 L C 2.472 179.400 176.870 0.098 0.000 1.083 131 L CA 1.174 56.112 54.840 0.162 0.000 0.752 131 L CB -0.444 41.708 42.059 0.156 0.000 0.899 131 L HN 0.168 nan 8.230 nan 0.000 0.433 132 D N -0.705 119.715 120.400 0.033 0.000 2.178 132 D HA -0.114 4.526 4.640 0.001 0.000 0.202 132 D C 2.286 178.528 176.300 -0.098 0.000 0.974 132 D CA 0.873 54.886 54.000 0.021 0.000 0.841 132 D CB 0.132 40.993 40.800 0.101 0.000 0.953 132 D HN 0.094 nan 8.370 nan 0.000 0.478 133 V N 0.581 120.339 119.914 -0.260 0.000 2.343 133 V HA -0.256 3.865 4.120 0.001 0.000 0.247 133 V C 2.026 177.998 176.094 -0.203 0.000 1.051 133 V CA 1.345 63.460 62.300 -0.308 0.000 1.036 133 V CB -0.603 30.953 31.823 -0.444 0.000 0.654 133 V HN 0.166 nan 8.190 nan 0.000 0.451 134 Y N 0.283 120.569 120.300 -0.023 0.000 2.242 134 Y HA -0.127 4.424 4.550 0.001 0.000 0.291 134 Y C 2.643 178.540 175.900 -0.004 0.000 1.137 134 Y CA 1.548 59.644 58.100 -0.007 0.000 1.181 134 Y CB -0.572 37.889 38.460 0.002 0.000 0.989 134 Y HN 0.118 nan 8.280 nan 0.000 0.527 135 R N -0.066 120.516 120.500 0.137 0.000 2.081 135 R HA -0.166 4.174 4.340 0.001 0.000 0.235 135 R C 2.120 178.449 176.300 0.048 0.000 1.131 135 R CA 1.248 57.396 56.100 0.080 0.000 0.960 135 R CB -0.575 29.759 30.300 0.057 0.000 0.856 135 R HN 0.301 nan 8.270 nan 0.000 0.436 136 L N 0.777 122.014 121.223 0.023 0.000 2.046 136 L HA -0.135 4.206 4.340 0.001 0.000 0.208 136 L C 2.234 179.092 176.870 -0.020 0.000 1.077 136 L CA 2.290 57.124 54.840 -0.009 0.000 0.747 136 L CB -0.606 41.441 42.059 -0.020 0.000 0.896 136 L HN 0.350 nan 8.230 nan 0.000 0.432 137 S N -1.620 114.090 115.700 0.018 0.000 2.442 137 S HA -0.160 4.311 4.470 0.001 0.000 0.236 137 S C 2.017 176.644 174.600 0.046 0.000 1.007 137 S CA 1.094 59.316 58.200 0.037 0.000 0.965 137 S CB -0.993 62.262 63.200 0.093 0.000 0.773 137 S HN 0.657 nan 8.310 nan 0.000 0.504 138 S N 1.070 116.803 115.700 0.054 0.000 2.522 138 S HA 0.057 4.527 4.470 0.001 0.000 0.227 138 S C 1.610 176.240 174.600 0.049 0.000 0.986 138 S CA 0.468 58.698 58.200 0.051 0.000 0.929 138 S CB -0.321 62.909 63.200 0.051 0.000 0.769 138 S HN 0.979 nan 8.310 nan 0.000 0.529 139 V N -2.276 117.664 119.914 0.044 0.000 3.572 139 V HA 0.500 4.621 4.120 0.001 0.000 0.260 139 V C 0.491 176.643 176.094 0.097 0.000 1.324 139 V CA -0.353 62.001 62.300 0.090 0.000 1.068 139 V CB -0.078 31.826 31.823 0.136 0.000 0.837 139 V HN 0.248 nan 8.190 nan 0.000 0.450 140 V N 3.656 123.518 119.914 -0.086 0.000 2.461 140 V HA 0.417 4.538 4.120 0.001 0.000 0.275 140 V C 0.941 177.043 176.094 0.014 0.000 1.047 140 V CA 0.609 62.772 62.300 -0.228 0.000 0.955 140 V CB 0.975 32.580 31.823 -0.363 0.000 0.988 140 V HN 0.726 nan 8.190 nan 0.000 0.471 141 T N 1.627 116.254 114.554 0.121 0.000 2.904 141 T HA 0.174 4.524 4.350 0.001 0.000 0.290 141 T C 0.957 175.733 174.700 0.127 0.000 1.018 141 T CA -0.214 61.970 62.100 0.141 0.000 1.075 141 T CB 1.268 70.255 68.868 0.198 0.000 0.986 141 T HN 0.701 nan 8.240 nan 0.000 0.523 142 Q N 0.263 120.128 119.800 0.109 0.000 2.096 142 Q HA -0.294 4.047 4.340 0.001 0.000 0.204 142 Q C 1.931 177.993 176.000 0.102 0.000 0.982 142 Q CA 2.114 57.967 55.803 0.084 0.000 0.850 142 Q CB -0.385 28.399 28.738 0.075 0.000 0.901 142 Q HN 0.982 nan 8.270 nan 0.000 0.422 143 H N 0.537 119.641 119.070 0.056 0.000 2.290 143 H HA -0.146 4.410 4.556 0.001 0.000 0.298 143 H C 1.397 176.774 175.328 0.080 0.000 1.087 143 H CA 2.400 58.483 56.048 0.059 0.000 1.291 143 H CB -0.204 29.596 29.762 0.065 0.000 1.369 143 H HN 0.367 nan 8.280 nan 0.000 0.492 144 D N -0.907 119.550 120.400 0.094 0.000 2.144 144 D HA -0.155 4.486 4.640 0.001 0.000 0.199 144 D C 2.411 178.746 176.300 0.058 0.000 0.984 144 D CA 1.367 55.445 54.000 0.130 0.000 0.834 144 D CB -0.555 40.502 40.800 0.428 0.000 0.955 144 D HN 0.354 nan 8.370 nan 0.000 0.465 145 S N -0.281 115.433 115.700 0.023 0.000 2.368 145 S HA -0.173 4.297 4.470 0.001 0.000 0.224 145 S C 1.805 176.298 174.600 -0.178 0.000 1.029 145 S CA 1.341 59.458 58.200 -0.139 0.000 0.988 145 S CB -0.038 63.121 63.200 -0.068 0.000 0.838 145 S HN 0.136 nan 8.310 nan 0.000 0.462 146 K N 0.827 121.153 120.400 -0.124 0.000 2.057 146 K HA -0.081 4.240 4.320 0.001 0.000 0.206 146 K C 2.341 178.843 176.600 -0.164 0.000 1.050 146 K CA 1.363 57.573 56.287 -0.128 0.000 0.935 146 K CB -0.243 32.205 32.500 -0.087 0.000 0.715 146 K HN 0.357 nan 8.250 nan 0.000 0.439 147 K N 0.127 120.403 120.400 -0.207 0.000 2.097 147 K HA -0.092 4.229 4.320 0.001 0.000 0.205 147 K C 1.910 178.423 176.600 -0.146 0.000 1.050 147 K CA 1.152 57.324 56.287 -0.191 0.000 0.938 147 K CB -0.146 32.199 32.500 -0.258 0.000 0.718 147 K HN 0.198 nan 8.250 nan 0.000 0.442 148 A N 0.514 123.232 122.820 -0.170 0.000 1.972 148 A HA -0.051 4.269 4.320 0.001 0.000 0.219 148 A C 2.062 179.521 177.584 -0.209 0.000 1.169 148 A CA 1.721 53.637 52.037 -0.201 0.000 0.635 148 A CB -0.627 18.079 19.000 -0.490 0.000 0.810 148 A HN 0.518 nan 8.150 nan 0.000 0.446 149 G N -1.718 106.950 108.800 -0.219 0.000 3.233 149 G HA2 0.357 4.317 3.960 0.001 0.000 0.234 149 G HA3 0.357 4.317 3.960 0.001 0.000 0.234 149 G C 1.268 176.049 174.900 -0.200 0.000 1.137 149 G CA 0.881 45.852 45.100 -0.215 0.000 0.763 149 G HN 0.639 nan 8.290 nan 0.000 0.549 150 A N 1.353 124.076 122.820 -0.161 0.000 1.958 150 A HA -0.123 4.198 4.320 0.001 0.000 0.221 150 A C 1.948 179.452 177.584 -0.132 0.000 1.178 150 A CA 1.734 53.691 52.037 -0.135 0.000 0.642 150 A CB -0.192 18.743 19.000 -0.109 0.000 0.816 150 A HN 0.442 nan 8.150 nan 0.000 0.453 151 E N -1.256 118.861 120.200 -0.138 0.000 2.474 151 E HA 0.168 4.518 4.350 0.001 0.000 0.195 151 E C 1.121 177.631 176.600 -0.150 0.000 1.039 151 E CA 0.307 56.629 56.400 -0.130 0.000 0.881 151 E CB 0.466 30.093 29.700 -0.121 0.000 0.970 151 E HN 0.460 nan 8.360 nan 0.000 0.486 152 V N 0.461 120.261 119.914 -0.190 0.000 2.854 152 V HA 0.010 4.130 4.120 0.001 0.000 0.236 152 V C 0.924 176.835 176.094 -0.305 0.000 1.157 152 V CA 0.150 62.316 62.300 -0.222 0.000 1.187 152 V CB 0.687 32.378 31.823 -0.221 0.000 0.949 152 V HN 0.125 nan 8.190 nan 0.000 0.488 153 V N 0.537 120.208 119.914 -0.405 0.000 2.686 153 V HA 0.498 4.619 4.120 0.001 0.000 0.295 153 V C 0.105 176.056 176.094 -0.239 0.000 1.055 153 V CA -1.055 60.985 62.300 -0.433 0.000 1.050 153 V CB 0.774 32.308 31.823 -0.482 0.000 0.984 153 V HN 0.344 nan 8.190 nan 0.000 0.482 154 K N 3.837 124.127 120.400 -0.183 0.000 2.472 154 K HA 0.070 4.390 4.320 0.001 0.000 0.280 154 K C 0.077 176.609 176.600 -0.113 0.000 1.028 154 K CA 0.695 56.910 56.287 -0.119 0.000 1.045 154 K CB 0.176 32.625 32.500 -0.085 0.000 0.902 154 K HN 0.829 nan 8.250 nan 0.000 0.478 155 Q N 3.470 123.211 119.800 -0.099 0.000 2.322 155 Q HA 0.239 4.579 4.340 0.001 0.000 0.256 155 Q C -0.332 175.621 176.000 -0.079 0.000 0.960 155 Q CA -0.539 55.210 55.803 -0.090 0.000 0.934 155 Q CB 0.908 29.595 28.738 -0.086 0.000 1.200 155 Q HN 0.510 nan 8.270 nan 0.000 0.435 156 V N -0.717 119.150 119.914 -0.078 0.000 3.103 156 V HA 0.368 4.489 4.120 0.001 0.000 0.318 156 V C 1.323 177.347 176.094 -0.115 0.000 1.114 156 V CA -0.823 61.428 62.300 -0.082 0.000 1.020 156 V CB 1.858 33.645 31.823 -0.059 0.000 1.085 156 V HN 0.796 nan 8.190 nan 0.000 0.446 157 E N -0.039 120.053 120.200 -0.180 0.000 2.058 157 E HA -0.189 4.161 4.350 0.001 0.000 0.194 157 E C 0.209 176.556 176.600 -0.422 0.000 0.997 157 E CA 1.458 57.652 56.400 -0.344 0.000 0.801 157 E CB 0.006 29.404 29.700 -0.503 0.000 0.746 157 E HN 0.833 nan 8.360 nan 0.000 0.450 158 H N 0.708 119.764 119.070 -0.024 0.000 2.539 158 H HA 0.304 4.860 4.556 0.001 0.000 0.247 158 H C -2.302 173.009 175.328 -0.028 0.000 1.363 158 H CA -2.361 53.674 56.048 -0.022 0.000 1.371 158 H CB 0.466 30.217 29.762 -0.019 0.000 1.438 158 H HN 0.149 nan 8.280 nan 0.000 0.523 159 P HA -0.057 nan 4.420 nan 0.000 0.261 159 P C 0.268 177.577 177.300 0.015 0.000 1.173 159 P CA 0.341 63.445 63.100 0.007 0.000 0.760 159 P CB 0.793 32.488 31.700 -0.008 0.000 0.783 160 L N 3.123 124.342 121.223 -0.006 0.000 2.399 160 L HA 0.183 4.524 4.340 0.001 0.000 0.266 160 L C 1.754 178.617 176.870 -0.012 0.000 1.114 160 L CA -0.801 54.033 54.840 -0.010 0.000 0.804 160 L CB 0.505 42.547 42.059 -0.028 0.000 1.146 160 L HN 0.313 nan 8.230 nan 0.000 0.451 161 L N 1.535 122.755 121.223 -0.005 0.000 2.131 161 L HA -0.196 4.144 4.340 0.001 0.000 0.210 161 L C 2.584 179.455 176.870 0.001 0.000 1.092 161 L CA 2.118 56.959 54.840 0.002 0.000 0.759 161 L CB -0.506 41.559 42.059 0.011 0.000 0.903 161 L HN 0.899 nan 8.230 nan 0.000 0.435 162 S N -1.244 114.452 115.700 -0.007 0.000 2.383 162 S HA -0.155 4.315 4.470 0.001 0.000 0.229 162 S C 2.138 176.751 174.600 0.022 0.000 1.030 162 S CA 1.008 59.209 58.200 0.002 0.000 1.002 162 S CB -1.702 61.478 63.200 -0.033 0.000 0.829 162 S HN 0.486 nan 8.310 nan 0.000 0.467 163 G N 1.549 110.343 108.800 -0.009 0.000 2.448 163 G HA2 -0.000 3.960 3.960 0.001 0.000 0.219 163 G HA3 -0.000 3.960 3.960 0.001 0.000 0.219 163 G C 1.410 176.298 174.900 -0.020 0.000 1.127 163 G CA 0.802 45.883 45.100 -0.031 0.000 0.766 163 G HN 0.529 nan 8.290 nan 0.000 0.552 164 L N -0.303 120.911 121.223 -0.016 0.000 2.240 164 L HA 0.168 4.508 4.340 0.001 0.000 0.211 164 L C 2.650 179.514 176.870 -0.010 0.000 1.106 164 L CA 0.199 55.023 54.840 -0.026 0.000 0.793 164 L CB -0.175 41.874 42.059 -0.015 0.000 0.927 164 L HN 0.194 nan 8.230 nan 0.000 0.446 165 L N -1.920 119.313 121.223 0.018 0.000 2.179 165 L HA -0.182 4.159 4.340 0.001 0.000 0.208 165 L C 2.472 179.367 176.870 0.041 0.000 1.096 165 L CA 0.794 55.641 54.840 0.012 0.000 0.779 165 L CB -0.586 41.469 42.059 -0.007 0.000 0.922 165 L HN 0.149 nan 8.230 nan 0.000 0.443 166 Y N 1.946 122.204 120.300 -0.069 0.000 2.030 166 Y HA -0.305 4.246 4.550 0.001 0.000 0.272 166 Y C -0.319 175.617 175.900 0.060 0.000 1.185 166 Y CA 2.437 60.525 58.100 -0.019 0.000 1.120 166 Y CB -1.307 37.154 38.460 0.002 0.000 0.955 166 Y HN 0.133 nan 8.280 nan 0.000 0.495 167 P HA -0.143 nan 4.420 nan 0.000 0.215 167 P C 1.607 178.952 177.300 0.076 0.000 1.153 167 P CA 2.337 65.429 63.100 -0.013 0.000 0.853 167 P CB -0.474 30.903 31.700 -0.538 0.000 0.788 168 G N -0.436 108.427 108.800 0.104 0.000 2.418 168 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 168 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 168 G C 1.370 176.395 174.900 0.208 0.000 1.158 168 G CA 0.638 45.908 45.100 0.283 0.000 0.771 168 G HN 0.169 nan 8.290 nan 0.000 0.545 169 L N 0.075 121.391 121.223 0.154 0.000 2.093 169 L HA 0.010 4.350 4.340 0.001 0.000 0.208 169 L C 2.860 179.948 176.870 0.364 0.000 1.085 169 L CA 1.719 56.693 54.840 0.222 0.000 0.755 169 L CB -0.546 41.564 42.059 0.086 0.000 0.904 169 L HN 0.326 nan 8.230 nan 0.000 0.435 170 Q N -0.674 119.338 119.800 0.353 0.000 2.124 170 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 170 Q C 2.223 178.413 176.000 0.317 0.000 0.977 170 Q CA 1.607 57.548 55.803 0.230 0.000 0.850 170 Q CB -0.047 28.755 28.738 0.107 0.000 0.901 170 Q HN 0.514 nan 8.270 nan 0.000 0.429 171 A N 0.635 123.667 122.820 0.353 0.000 1.873 171 A HA -0.140 4.181 4.320 0.001 0.000 0.215 171 A C 2.014 179.771 177.584 0.289 0.000 1.186 171 A CA 1.134 53.389 52.037 0.364 0.000 0.616 171 A CB -0.732 18.525 19.000 0.429 0.000 0.823 171 A HN 0.456 nan 8.150 nan 0.000 0.442 172 L N -0.312 121.061 121.223 0.251 0.000 2.191 172 L HA -0.195 4.146 4.340 0.001 0.000 0.212 172 L C 1.849 178.926 176.870 0.345 0.000 1.103 172 L CA 1.152 56.123 54.840 0.219 0.000 0.769 172 L CB -0.654 41.369 42.059 -0.060 0.000 0.908 172 L HN 0.330 nan 8.230 nan 0.000 0.438 173 D N 0.186 120.803 120.400 0.362 0.000 2.182 173 D HA -0.197 4.443 4.640 0.001 0.000 0.201 173 D C 2.035 178.339 176.300 0.007 0.000 0.986 173 D CA 1.097 55.255 54.000 0.263 0.000 0.847 173 D CB -0.024 40.900 40.800 0.205 0.000 0.942 173 D HN 0.451 nan 8.370 nan 0.000 0.467 174 E N 0.244 120.511 120.200 0.111 0.000 2.077 174 E HA -0.209 4.142 4.350 0.001 0.000 0.193 174 E C 1.916 178.477 176.600 -0.064 0.000 0.989 174 E CA 0.967 57.406 56.400 0.065 0.000 0.800 174 E CB 0.047 29.854 29.700 0.178 0.000 0.746 174 E HN 0.167 nan 8.360 nan 0.000 0.452 175 E N 0.342 120.501 120.200 -0.069 0.000 2.046 175 E HA -0.151 4.199 4.350 0.001 0.000 0.190 175 E C 1.577 177.962 176.600 -0.359 0.000 0.982 175 E CA 1.145 57.369 56.400 -0.294 0.000 0.800 175 E CB -0.261 29.070 29.700 -0.615 0.000 0.756 175 E HN 0.286 nan 8.360 nan 0.000 0.449 176 Y N 0.152 120.301 120.300 -0.251 0.000 2.352 176 Y HA 0.037 4.588 4.550 0.001 0.000 0.292 176 Y C 1.792 177.415 175.900 -0.461 0.000 1.136 176 Y CA 0.875 58.789 58.100 -0.310 0.000 1.227 176 Y CB 0.020 38.349 38.460 -0.217 0.000 0.991 176 Y HN 0.057 nan 8.280 nan 0.000 0.545 177 L N -0.020 120.994 121.223 -0.347 0.000 2.591 177 L HA -0.017 4.324 4.340 0.001 0.000 0.228 177 L C 0.359 177.067 176.870 -0.270 0.000 1.133 177 L CA 0.221 54.826 54.840 -0.392 0.000 0.880 177 L CB -0.182 41.552 42.059 -0.542 0.000 1.033 177 L HN 0.004 nan 8.230 nan 0.000 0.450 178 K N 0.489 120.741 120.400 -0.248 0.000 3.257 178 K HA -0.152 4.169 4.320 0.001 0.000 0.270 178 K C -0.240 176.277 176.600 -0.138 0.000 0.984 178 K CA 0.670 56.841 56.287 -0.194 0.000 0.739 178 K CB -2.412 29.982 32.500 -0.178 0.000 1.351 178 K HN 0.334 nan 8.250 nan 0.000 0.463 179 V N -3.224 116.619 119.914 -0.118 0.000 3.096 179 V HA 0.462 4.583 4.120 0.001 0.000 0.319 179 V C 1.193 177.244 176.094 -0.072 0.000 1.082 179 V CA -0.554 61.707 62.300 -0.065 0.000 1.022 179 V CB 1.733 33.573 31.823 0.029 0.000 1.103 179 V HN 0.087 nan 8.190 nan 0.000 0.455 180 D N 0.837 121.188 120.400 -0.082 0.000 2.355 180 D HA 0.467 5.107 4.640 0.001 0.000 0.206 180 D C 0.570 176.779 176.300 -0.153 0.000 1.010 180 D CA 1.401 55.338 54.000 -0.104 0.000 0.875 180 D CB 1.315 42.053 40.800 -0.102 0.000 0.966 180 D HN 0.941 nan 8.370 nan 0.000 0.512 181 A N 0.178 122.903 122.820 -0.158 0.000 2.609 181 A HA 0.558 4.879 4.320 0.001 0.000 0.291 181 A C -1.499 175.958 177.584 -0.212 0.000 1.096 181 A CA -0.619 51.262 52.037 -0.259 0.000 0.684 181 A CB 2.280 21.121 19.000 -0.266 0.000 1.282 181 A HN -0.061 nan 8.150 nan 0.000 0.412 182 Q N 0.241 119.820 119.800 -0.368 0.000 2.347 182 Q HA 0.653 4.993 4.340 0.001 0.000 0.271 182 Q C -2.056 173.797 176.000 -0.244 0.000 1.064 182 Q CA -0.594 54.973 55.803 -0.393 0.000 0.800 182 Q CB 1.836 30.273 28.738 -0.501 0.000 1.304 182 Q HN 0.823 nan 8.270 nan 0.000 0.438 183 F N 2.430 122.279 119.950 -0.168 0.000 2.480 183 F HA 0.870 5.398 4.527 0.001 0.000 0.329 183 F C -0.372 175.649 175.800 0.368 0.000 1.091 183 F CA -0.037 58.045 58.000 0.137 0.000 0.972 183 F CB 1.784 40.959 39.000 0.290 0.000 1.150 183 F HN 0.582 nan 8.300 nan 0.000 0.467 184 G N 2.312 110.795 108.800 -0.528 0.000 2.548 184 G HA2 0.471 4.432 3.960 0.001 0.000 0.301 184 G HA3 0.471 4.432 3.960 0.001 0.000 0.301 184 G C -0.987 173.649 174.900 -0.440 0.000 1.349 184 G CA -0.349 44.489 45.100 -0.436 0.000 0.792 184 G HN 1.006 nan 8.290 nan 0.000 0.481 185 G N -1.088 107.541 108.800 -0.284 0.000 2.572 185 G HA2 0.453 4.414 3.960 0.001 0.000 0.261 185 G HA3 0.453 4.414 3.960 0.001 0.000 0.261 185 G C 0.872 175.662 174.900 -0.182 0.000 1.197 185 G CA -0.103 44.880 45.100 -0.196 0.000 0.870 185 G HN 0.811 nan 8.290 nan 0.000 0.548 186 I N 0.129 120.630 120.570 -0.114 0.000 2.700 186 I HA -0.110 4.060 4.170 0.001 0.000 0.261 186 I C 2.167 178.184 176.117 -0.166 0.000 1.219 186 I CA 1.325 62.564 61.300 -0.102 0.000 1.463 186 I CB -0.084 37.888 38.000 -0.046 0.000 1.092 186 I HN 0.574 nan 8.210 nan 0.000 0.452 187 D N -0.602 119.690 120.400 -0.180 0.000 2.348 187 D HA -0.191 4.450 4.640 0.001 0.000 0.216 187 D C 1.394 177.529 176.300 -0.275 0.000 0.970 187 D CA 0.689 54.578 54.000 -0.185 0.000 0.889 187 D CB -0.440 40.272 40.800 -0.146 0.000 0.912 187 D HN 0.397 nan 8.370 nan 0.000 0.524 188 Q N 0.095 119.630 119.800 -0.441 0.000 2.360 188 Q HA 0.111 4.452 4.340 0.001 0.000 0.202 188 Q C 1.897 177.379 176.000 -0.863 0.000 0.915 188 Q CA -0.116 55.248 55.803 -0.733 0.000 0.943 188 Q CB 0.122 28.128 28.738 -1.221 0.000 1.064 188 Q HN 0.425 nan 8.270 nan 0.000 0.511 189 R N 1.669 121.865 120.500 -0.506 0.000 2.113 189 R HA -0.173 4.168 4.340 0.001 0.000 0.244 189 R C 1.695 177.911 176.300 -0.140 0.000 1.142 189 R CA 1.664 57.608 56.100 -0.260 0.000 0.953 189 R CB 0.182 30.421 30.300 -0.102 0.000 0.860 189 R HN 0.108 nan 8.270 nan 0.000 0.438 190 K N -0.201 120.121 120.400 -0.131 0.000 2.211 190 K HA -0.085 4.235 4.320 0.001 0.000 0.203 190 K C 2.010 178.615 176.600 0.009 0.000 1.050 190 K CA 1.212 57.472 56.287 -0.044 0.000 0.945 190 K CB -0.000 32.460 32.500 -0.066 0.000 0.732 190 K HN 0.306 nan 8.250 nan 0.000 0.451 191 I N 0.049 120.578 120.570 -0.069 0.000 2.406 191 I HA -0.186 3.984 4.170 0.001 0.000 0.249 191 I C 1.708 177.984 176.117 0.264 0.000 1.122 191 I CA 0.723 62.057 61.300 0.056 0.000 1.431 191 I CB -0.130 37.870 38.000 -0.000 0.000 1.087 191 I HN 0.014 nan 8.210 nan 0.000 0.424 192 F N 1.472 121.362 119.950 -0.101 0.000 2.146 192 F HA -0.183 4.344 4.527 0.001 0.000 0.298 192 F C 3.016 178.628 175.800 -0.315 0.000 1.096 192 F CA 1.761 59.499 58.000 -0.437 0.000 1.275 192 F CB -1.788 36.844 39.000 -0.614 0.000 1.008 192 F HN 0.202 nan 8.300 nan 0.000 0.480 193 T N -2.134 112.481 114.554 0.103 0.000 2.904 193 T HA -0.223 4.127 4.350 0.001 0.000 0.267 193 T C 1.956 176.759 174.700 0.171 0.000 1.059 193 T CA 0.874 63.036 62.100 0.103 0.000 1.137 193 T CB -1.293 67.630 68.868 0.093 0.000 0.879 193 T HN 0.197 nan 8.240 nan 0.000 0.467 194 F N 2.768 122.777 119.950 0.099 0.000 2.134 194 F HA 0.131 4.658 4.527 0.001 0.000 0.299 194 F C 2.584 178.537 175.800 0.255 0.000 1.097 194 F CA 1.055 59.177 58.000 0.203 0.000 1.264 194 F CB -0.713 38.402 39.000 0.192 0.000 1.001 194 F HN 0.255 nan 8.300 nan 0.000 0.479 195 A N 0.004 123.034 122.820 0.350 0.000 1.930 195 A HA -0.157 4.164 4.320 0.001 0.000 0.217 195 A C 2.105 179.785 177.584 0.160 0.000 1.175 195 A CA 1.678 53.869 52.037 0.256 0.000 0.627 195 A CB -0.802 18.406 19.000 0.347 0.000 0.815 195 A HN 0.568 nan 8.150 nan 0.000 0.443 196 E N -0.583 119.703 120.200 0.144 0.000 2.204 196 E HA -0.168 4.183 4.350 0.001 0.000 0.194 196 E C 2.010 178.615 176.600 0.008 0.000 0.989 196 E CA 1.198 57.668 56.400 0.116 0.000 0.824 196 E CB -0.046 29.731 29.700 0.129 0.000 0.756 196 E HN 0.692 nan 8.360 nan 0.000 0.477 197 K N -0.005 120.347 120.400 -0.079 0.000 2.098 197 K HA -0.084 4.236 4.320 0.001 0.000 0.203 197 K C 1.473 177.853 176.600 -0.366 0.000 1.051 197 K CA 0.853 56.986 56.287 -0.256 0.000 0.957 197 K CB 0.103 32.366 32.500 -0.394 0.000 0.738 197 K HN 0.059 nan 8.250 nan 0.000 0.447 198 Y N 0.920 121.080 120.300 -0.234 0.000 2.448 198 Y HA 0.085 4.635 4.550 0.001 0.000 0.289 198 Y C 1.878 177.716 175.900 -0.104 0.000 1.114 198 Y CA 0.345 58.299 58.100 -0.243 0.000 1.235 198 Y CB 0.083 38.233 38.460 -0.517 0.000 1.045 198 Y HN -0.039 nan 8.280 nan 0.000 0.554 199 L N 0.203 121.492 121.223 0.111 0.000 2.042 199 L HA -0.168 4.173 4.340 0.001 0.000 0.210 199 L C -0.584 176.350 176.870 0.106 0.000 1.076 199 L CA 1.315 56.258 54.840 0.173 0.000 0.749 199 L CB -1.531 40.654 42.059 0.210 0.000 0.893 199 L HN 0.153 nan 8.230 nan 0.000 0.432 200 P HA -0.146 nan 4.420 nan 0.000 0.220 200 P C 1.330 178.609 177.300 -0.036 0.000 1.148 200 P CA 1.459 64.560 63.100 0.001 0.000 0.803 200 P CB 0.013 31.704 31.700 -0.015 0.000 0.782 201 A N -1.226 121.580 122.820 -0.023 0.000 2.067 201 A HA -0.098 4.222 4.320 0.001 0.000 0.219 201 A C 1.668 179.219 177.584 -0.054 0.000 1.158 201 A CA 1.314 53.340 52.037 -0.018 0.000 0.661 201 A CB -1.195 17.836 19.000 0.051 0.000 0.801 201 A HN 0.125 nan 8.150 nan 0.000 0.452 202 L N -1.302 119.858 121.223 -0.105 0.000 2.700 202 L HA 0.339 4.680 4.340 0.001 0.000 0.234 202 L C 1.541 178.082 176.870 -0.548 0.000 1.156 202 L CA 0.958 55.636 54.840 -0.271 0.000 0.946 202 L CB 0.020 41.938 42.059 -0.235 0.000 1.216 202 L HN 0.538 nan 8.230 nan 0.000 0.493 203 G N -1.903 106.702 108.800 -0.325 0.000 2.159 203 G HA2 -0.329 3.632 3.960 0.001 0.000 0.256 203 G HA3 -0.329 3.632 3.960 0.001 0.000 0.256 203 G C 0.001 174.774 174.900 -0.211 0.000 0.977 203 G CA -0.041 44.891 45.100 -0.280 0.000 0.652 203 G HN 0.190 nan 8.290 nan 0.000 0.531 204 Y N 1.424 121.725 120.300 0.001 0.000 2.419 204 Y HA 0.646 5.196 4.550 0.001 0.000 0.328 204 Y C 1.109 177.007 175.900 -0.003 0.000 1.162 204 Y CA -1.360 56.737 58.100 -0.005 0.000 1.174 204 Y CB 1.365 39.829 38.460 0.007 0.000 1.228 204 Y HN 0.377 nan 8.280 nan 0.000 0.473 205 S N 1.949 117.750 115.700 0.169 0.000 2.580 205 S HA 0.319 4.790 4.470 0.001 0.000 0.274 205 S C -0.402 174.241 174.600 0.072 0.000 1.329 205 S CA -1.104 57.144 58.200 0.079 0.000 1.036 205 S CB 0.406 63.627 63.200 0.036 0.000 0.919 205 S HN 0.619 nan 8.310 nan 0.000 0.515 206 K N 1.114 121.544 120.400 0.050 0.000 2.237 206 K HA 0.439 4.760 4.320 0.001 0.000 0.270 206 K C -0.483 176.120 176.600 0.005 0.000 1.015 206 K CA -0.698 55.624 56.287 0.058 0.000 0.949 206 K CB 0.417 32.950 32.500 0.056 0.000 0.976 206 K HN 0.434 nan 8.250 nan 0.000 0.472 207 R N 1.158 121.638 120.500 -0.033 0.000 2.674 207 R HA 0.344 4.684 4.340 0.001 0.000 0.266 207 R C -0.706 175.354 176.300 -0.399 0.000 1.016 207 R CA -0.854 55.111 56.100 -0.226 0.000 1.062 207 R CB 1.614 31.722 30.300 -0.320 0.000 1.142 207 R HN 0.495 nan 8.270 nan 0.000 0.517 208 V N 2.057 121.741 119.914 -0.384 0.000 2.686 208 V HA 0.156 4.277 4.120 0.001 0.000 0.295 208 V C -0.391 175.336 176.094 -0.611 0.000 1.055 208 V CA 0.031 62.139 62.300 -0.319 0.000 1.050 208 V CB 0.754 32.459 31.823 -0.198 0.000 0.984 208 V HN 0.642 nan 8.190 nan 0.000 0.482 209 H N 4.089 123.079 119.070 -0.133 0.000 2.658 209 H HA 0.597 5.154 4.556 0.001 0.000 0.337 209 H C -0.793 174.519 175.328 -0.026 0.000 1.009 209 H CA -0.526 55.384 56.048 -0.229 0.000 1.231 209 H CB 1.328 30.922 29.762 -0.279 0.000 1.508 209 H HN 0.454 nan 8.280 nan 0.000 0.517 210 L N 4.310 125.610 121.223 0.128 0.000 2.305 210 L HA 0.510 4.851 4.340 0.001 0.000 0.284 210 L C -0.548 176.573 176.870 0.420 0.000 1.013 210 L CA -0.419 54.588 54.840 0.278 0.000 0.819 210 L CB 1.216 43.460 42.059 0.309 0.000 1.227 210 L HN 0.523 nan 8.230 nan 0.000 0.417 211 M N 3.396 123.200 119.600 0.341 0.000 2.190 211 M HA 0.342 4.822 4.480 0.001 0.000 0.312 211 M C -0.393 176.035 176.300 0.214 0.000 0.990 211 M CA -0.178 55.277 55.300 0.259 0.000 0.927 211 M CB 1.979 34.700 32.600 0.200 0.000 1.571 211 M HN 0.533 nan 8.290 nan 0.000 0.427 212 N N 3.624 122.431 118.700 0.179 0.000 2.483 212 N HA 0.450 5.190 4.740 0.001 0.000 0.269 212 N C -2.391 173.135 175.510 0.028 0.000 1.209 212 N CA -1.310 51.837 53.050 0.161 0.000 0.969 212 N CB 1.124 39.712 38.487 0.169 0.000 1.173 212 N HN 0.291 nan 8.380 nan 0.000 0.475 213 P HA 0.112 nan 4.420 nan 0.000 0.276 213 P C -0.877 176.364 177.300 -0.098 0.000 1.261 213 P CA -0.286 62.788 63.100 -0.042 0.000 0.800 213 P CB 0.740 32.425 31.700 -0.025 0.000 1.066 214 M N 0.940 120.492 119.600 -0.080 0.000 2.135 214 M HA 0.170 4.650 4.480 0.001 0.000 0.345 214 M C -0.471 175.772 176.300 -0.094 0.000 1.340 214 M CA -0.508 54.741 55.300 -0.085 0.000 1.162 214 M CB -0.415 32.147 32.600 -0.064 0.000 1.570 214 M HN 0.017 nan 8.290 nan 0.000 0.454 215 V N 7.419 127.252 119.914 -0.135 0.000 2.461 215 V HA 0.264 4.385 4.120 0.001 0.000 0.275 215 V C -1.453 174.619 176.094 -0.038 0.000 1.047 215 V CA -1.276 60.943 62.300 -0.135 0.000 0.955 215 V CB 0.588 32.252 31.823 -0.265 0.000 0.988 215 V HN 0.656 nan 8.190 nan 0.000 0.471 216 P HA 0.157 nan 4.420 nan 0.000 0.268 216 P C 0.215 177.555 177.300 0.066 0.000 1.205 216 P CA 0.098 63.214 63.100 0.026 0.000 0.771 216 P CB 0.761 32.480 31.700 0.033 0.000 0.858 217 G N 1.405 110.250 108.800 0.075 0.000 2.572 217 G HA2 0.197 4.157 3.960 0.001 0.000 0.261 217 G HA3 0.197 4.157 3.960 0.001 0.000 0.261 217 G C 1.062 176.017 174.900 0.091 0.000 1.197 217 G CA -0.763 44.402 45.100 0.109 0.000 0.870 217 G HN 0.498 nan 8.290 nan 0.000 0.548 218 L N 0.022 121.291 121.223 0.076 0.000 2.131 218 L HA -0.057 4.283 4.340 0.001 0.000 0.210 218 L C 2.727 179.607 176.870 0.017 0.000 1.092 218 L CA 1.763 56.608 54.840 0.007 0.000 0.759 218 L CB -0.205 41.786 42.059 -0.113 0.000 0.903 218 L HN 0.707 nan 8.230 nan 0.000 0.435 219 T N -2.569 112.001 114.554 0.027 0.000 3.264 219 T HA 0.507 4.857 4.350 0.001 0.000 0.257 219 T C 0.633 175.355 174.700 0.038 0.000 0.976 219 T CA 0.069 62.183 62.100 0.024 0.000 0.908 219 T CB -0.018 68.852 68.868 0.004 0.000 1.082 219 T HN 0.476 nan 8.240 nan 0.000 0.567 232 I N 2.255 122.836 120.570 0.018 0.000 2.322 232 I HA 0.067 4.238 4.170 0.001 0.000 0.292 232 I C 0.334 176.486 176.117 0.057 0.000 1.060 232 I CA -0.319 60.993 61.300 0.021 0.000 1.309 232 I CB 0.688 38.693 38.000 0.009 0.000 1.415 232 I HN 0.598 nan 8.210 nan 0.000 0.492 233 D N 5.085 125.492 120.400 0.012 0.000 2.362 233 D HA 0.105 4.745 4.640 0.001 0.000 0.242 233 D C 1.066 177.358 176.300 -0.014 0.000 1.132 233 D CA -0.106 53.892 54.000 -0.004 0.000 0.907 233 D CB 1.128 41.898 40.800 -0.049 0.000 1.195 233 D HN 0.409 nan 8.370 nan 0.000 0.429 234 L N 2.200 123.386 121.223 -0.061 0.000 2.353 234 L HA -0.088 4.253 4.340 0.001 0.000 0.220 234 L C 1.491 178.296 176.870 -0.109 0.000 1.133 234 L CA 0.656 55.443 54.840 -0.088 0.000 0.798 234 L CB -0.257 41.668 42.059 -0.224 0.000 0.922 234 L HN 0.523 nan 8.230 nan 0.000 0.445 235 L N -1.728 119.427 121.223 -0.114 0.000 2.728 235 L HA 0.180 4.520 4.340 0.001 0.000 0.238 235 L C -0.042 176.807 176.870 -0.036 0.000 1.143 235 L CA -0.437 54.347 54.840 -0.094 0.000 0.937 235 L CB 0.014 42.005 42.059 -0.113 0.000 1.225 235 L HN 0.027 nan 8.230 nan 0.000 0.507 236 D N 1.861 122.245 120.400 -0.027 0.000 2.488 236 D HA 0.047 4.687 4.640 0.001 0.000 0.238 236 D C 0.587 176.884 176.300 -0.005 0.000 1.138 236 D CA 0.280 54.272 54.000 -0.014 0.000 0.873 236 D CB 0.827 41.619 40.800 -0.013 0.000 1.183 236 D HN -0.097 nan 8.370 nan 0.000 0.458 237 R N 2.206 122.705 120.500 -0.001 0.000 2.679 237 R HA 0.059 4.400 4.340 0.001 0.000 0.269 237 R C 1.453 177.754 176.300 0.001 0.000 1.076 237 R CA -0.186 55.916 56.100 0.004 0.000 1.160 237 R CB 0.218 30.521 30.300 0.006 0.000 1.054 237 R HN 0.434 nan 8.270 nan 0.000 0.507 238 K N 1.501 121.903 120.400 0.003 0.000 2.113 238 K HA -0.231 4.090 4.320 0.001 0.000 0.208 238 K C 1.533 178.132 176.600 -0.002 0.000 1.047 238 K CA 1.836 58.123 56.287 0.000 0.000 0.928 238 K CB 0.102 32.603 32.500 0.003 0.000 0.716 238 K HN 0.408 nan 8.250 nan 0.000 0.446 239 E N 0.955 121.155 120.200 -0.000 0.000 2.077 239 E HA -0.157 4.194 4.350 0.001 0.000 0.193 239 E C 1.583 178.181 176.600 -0.004 0.000 0.989 239 E CA 1.240 57.639 56.400 -0.001 0.000 0.800 239 E CB -0.144 29.557 29.700 0.001 0.000 0.746 239 E HN 0.263 nan 8.360 nan 0.000 0.452 240 D N -0.234 120.163 120.400 -0.005 0.000 2.183 240 D HA -0.063 4.578 4.640 0.001 0.000 0.203 240 D C 1.922 178.214 176.300 -0.013 0.000 0.969 240 D CA 0.581 54.576 54.000 -0.009 0.000 0.842 240 D CB 0.137 40.931 40.800 -0.010 0.000 0.957 240 D HN 0.040 nan 8.370 nan 0.000 0.484 241 V N 1.494 121.399 119.914 -0.014 0.000 2.295 241 V HA -0.236 3.885 4.120 0.001 0.000 0.246 241 V C 2.533 178.613 176.094 -0.023 0.000 1.049 241 V CA 1.544 63.831 62.300 -0.023 0.000 1.024 241 V CB -0.409 31.400 31.823 -0.024 0.000 0.648 241 V HN 0.137 nan 8.190 nan 0.000 0.447 242 K N 0.325 120.716 120.400 -0.015 0.000 2.026 242 K HA -0.227 4.093 4.320 0.001 0.000 0.208 242 K C 2.253 178.847 176.600 -0.009 0.000 1.048 242 K CA 1.710 57.991 56.287 -0.011 0.000 0.929 242 K CB -0.154 32.343 32.500 -0.004 0.000 0.713 242 K HN 0.391 nan 8.250 nan 0.000 0.439 243 K N 0.580 120.976 120.400 -0.008 0.000 2.063 243 K HA -0.161 4.160 4.320 0.001 0.000 0.208 243 K C 2.137 178.732 176.600 -0.008 0.000 1.048 243 K CA 1.826 58.109 56.287 -0.006 0.000 0.928 243 K CB -0.044 32.452 32.500 -0.005 0.000 0.713 243 K HN 0.170 nan 8.250 nan 0.000 0.442 244 K N 0.658 121.051 120.400 -0.013 0.000 2.155 244 K HA -0.031 4.289 4.320 0.001 0.000 0.203 244 K C 2.048 178.639 176.600 -0.015 0.000 1.052 244 K CA 0.773 57.051 56.287 -0.014 0.000 0.948 244 K CB 0.015 32.503 32.500 -0.019 0.000 0.728 244 K HN 0.095 nan 8.250 nan 0.000 0.448 245 L N 0.825 122.036 121.223 -0.021 0.000 2.240 245 L HA -0.092 4.249 4.340 0.001 0.000 0.211 245 L C 2.271 179.136 176.870 -0.009 0.000 1.106 245 L CA 0.584 55.409 54.840 -0.024 0.000 0.793 245 L CB -0.144 41.894 42.059 -0.034 0.000 0.927 245 L HN 0.025 nan 8.230 nan 0.000 0.446 246 K N 0.757 121.154 120.400 -0.005 0.000 2.228 246 K HA -0.193 4.128 4.320 0.001 0.000 0.205 246 K C 1.428 178.030 176.600 0.003 0.000 1.045 246 K CA 1.505 57.792 56.287 0.000 0.000 0.931 246 K CB 0.086 32.586 32.500 0.001 0.000 0.727 246 K HN 0.273 nan 8.250 nan 0.000 0.458 247 K N -0.898 119.506 120.400 0.006 0.000 3.590 247 K HA 0.485 4.806 4.320 0.001 0.000 0.170 247 K C -0.215 176.399 176.600 0.023 0.000 1.138 247 K CA 0.096 56.393 56.287 0.016 0.000 1.560 247 K CB -0.307 32.206 32.500 0.021 0.000 2.149 247 K HN 0.074 nan 8.250 nan 0.000 0.487 248 A N 1.152 123.996 122.820 0.041 0.000 2.428 248 A HA -0.230 4.091 4.320 0.001 0.000 0.683 248 A C -0.311 177.331 177.584 0.097 0.000 0.144 248 A CA 0.082 52.158 52.037 0.065 0.000 0.064 248 A CB -1.562 17.454 19.000 0.028 0.000 3.958 248 A HN 0.517 nan 8.150 nan 0.000 0.546 249 F N 3.772 123.727 119.950 0.010 0.000 2.490 249 F HA 0.437 4.965 4.527 0.001 0.000 0.357 249 F C 0.737 176.555 175.800 0.029 0.000 1.166 249 F CA 0.774 58.786 58.000 0.020 0.000 1.116 249 F CB 0.478 39.489 39.000 0.018 0.000 1.171 249 F HN 0.998 nan 8.300 nan 0.000 0.576 250 C N 7.695 126.760 119.300 -0.391 0.000 3.452 250 C HA 0.329 4.790 4.460 0.001 0.000 0.251 250 C C -0.595 174.256 174.990 -0.233 0.000 1.160 250 C CA -0.654 58.208 59.018 -0.259 0.000 1.328 250 C CB -0.879 26.819 27.740 -0.069 0.000 1.819 250 C HN 0.716 nan 8.230 nan 0.000 0.543 251 E N 4.340 124.281 120.200 -0.432 0.000 2.313 251 E HA 0.301 4.652 4.350 0.001 0.000 0.276 251 E C -2.150 174.430 176.600 -0.033 0.000 1.031 251 E CA -1.858 54.394 56.400 -0.246 0.000 0.857 251 E CB 1.024 30.528 29.700 -0.327 0.000 1.040 251 E HN 0.522 nan 8.360 nan 0.000 0.408 252 P HA -0.071 nan 4.420 nan 0.000 0.262 252 P C 0.767 177.904 177.300 -0.273 0.000 1.182 252 P CA 0.740 63.681 63.100 -0.264 0.000 0.761 252 P CB 0.435 31.992 31.700 -0.239 0.000 0.795 253 G N 2.449 110.917 108.800 -0.553 0.000 2.220 253 G HA2 -0.283 3.678 3.960 0.001 0.000 0.269 253 G HA3 -0.283 3.678 3.960 0.001 0.000 0.269 253 G C 0.478 175.399 174.900 0.034 0.000 0.977 253 G CA 0.033 44.965 45.100 -0.280 0.000 0.634 253 G HN 0.715 nan 8.290 nan 0.000 0.539 254 N N 0.616 119.422 118.700 0.177 0.000 2.469 254 N HA 0.362 5.103 4.740 0.001 0.000 0.239 254 N C 1.499 177.199 175.510 0.316 0.000 1.053 254 N CA 0.427 53.608 53.050 0.218 0.000 0.937 254 N CB 1.276 39.849 38.487 0.144 0.000 1.163 254 N HN 0.649 nan 8.380 nan 0.000 0.509 255 V N -0.161 119.903 119.914 0.250 0.000 3.649 255 V HA 0.305 4.426 4.120 0.001 0.000 0.275 255 V C 0.356 176.540 176.094 0.151 0.000 1.281 255 V CA 0.290 62.703 62.300 0.188 0.000 1.143 255 V CB -0.323 31.597 31.823 0.162 0.000 0.892 255 V HN 0.323 nan 8.190 nan 0.000 0.441 256 E N 1.189 121.494 120.200 0.174 0.000 2.214 256 E HA 0.376 4.727 4.350 0.001 0.000 0.274 256 E C 0.027 176.753 176.600 0.210 0.000 0.977 256 E CA -0.304 56.190 56.400 0.157 0.000 0.827 256 E CB 0.988 30.764 29.700 0.126 0.000 1.130 256 E HN 0.554 nan 8.360 nan 0.000 0.394 257 N N 0.865 119.646 118.700 0.136 0.000 2.693 257 N HA -0.229 4.511 4.740 0.001 0.000 0.249 257 N C -0.346 175.320 175.510 0.259 0.000 1.119 257 N CA 0.456 53.570 53.050 0.106 0.000 0.717 257 N CB -0.805 37.657 38.487 -0.042 0.000 1.071 257 N HN 0.321 nan 8.380 nan 0.000 0.555 258 N N 0.418 119.253 118.700 0.226 0.000 2.500 258 N HA 0.274 5.015 4.740 0.001 0.000 0.236 258 N C 1.193 176.767 175.510 0.107 0.000 1.022 258 N CA 0.358 53.522 53.050 0.190 0.000 0.935 258 N CB 0.905 39.411 38.487 0.031 0.000 1.147 258 N HN 0.328 nan 8.380 nan 0.000 0.512 259 G N 2.359 111.239 108.800 0.133 0.000 2.432 259 G HA2 -0.165 3.796 3.960 0.001 0.000 0.219 259 G HA3 -0.165 3.796 3.960 0.001 0.000 0.219 259 G C 1.369 176.316 174.900 0.078 0.000 1.135 259 G CA 0.708 45.868 45.100 0.101 0.000 0.767 259 G HN 0.465 nan 8.290 nan 0.000 0.550 260 V N 0.792 120.718 119.914 0.019 0.000 2.323 260 V HA -0.071 4.049 4.120 0.001 0.000 0.244 260 V C 2.852 178.927 176.094 -0.032 0.000 1.041 260 V CA 1.233 63.522 62.300 -0.018 0.000 1.025 260 V CB -0.506 31.273 31.823 -0.073 0.000 0.656 260 V HN 0.318 nan 8.190 nan 0.000 0.451 261 L N -0.089 121.075 121.223 -0.098 0.000 2.083 261 L HA -0.152 4.188 4.340 0.001 0.000 0.209 261 L C 2.665 179.533 176.870 -0.003 0.000 1.083 261 L CA 1.542 56.346 54.840 -0.060 0.000 0.752 261 L CB -0.545 41.471 42.059 -0.072 0.000 0.899 261 L HN 0.310 nan 8.230 nan 0.000 0.433 262 S N -0.468 115.246 115.700 0.023 0.000 2.368 262 S HA -0.193 4.278 4.470 0.001 0.000 0.225 262 S C 1.780 176.433 174.600 0.088 0.000 1.030 262 S CA 1.272 59.504 58.200 0.052 0.000 0.999 262 S CB -0.343 62.915 63.200 0.097 0.000 0.844 262 S HN 0.329 nan 8.310 nan 0.000 0.459 263 F N 1.952 121.881 119.950 -0.035 0.000 2.171 263 F HA -0.032 4.496 4.527 0.001 0.000 0.300 263 F C 1.808 177.552 175.800 -0.094 0.000 1.090 263 F CA 1.038 59.017 58.000 -0.035 0.000 1.293 263 F CB -0.257 38.719 39.000 -0.040 0.000 1.013 263 F HN 0.131 nan 8.300 nan 0.000 0.486 264 I N 0.066 120.615 120.570 -0.036 0.000 2.202 264 I HA -0.311 3.859 4.170 0.001 0.000 0.242 264 I C 2.520 178.573 176.117 -0.107 0.000 1.091 264 I CA 1.559 62.728 61.300 -0.218 0.000 1.368 264 I CB -0.561 37.168 38.000 -0.452 0.000 1.058 264 I HN 0.063 nan 8.210 nan 0.000 0.410 265 K N 0.223 120.481 120.400 -0.238 0.000 2.026 265 K HA -0.200 4.120 4.320 0.001 0.000 0.208 265 K C 2.100 178.403 176.600 -0.495 0.000 1.048 265 K CA 1.504 57.459 56.287 -0.553 0.000 0.929 265 K CB -0.060 31.693 32.500 -1.245 0.000 0.713 265 K HN 0.426 nan 8.250 nan 0.000 0.439 266 H N -1.035 117.868 119.070 -0.278 0.000 2.562 266 H HA 0.063 4.619 4.556 0.001 0.000 0.267 266 H C 1.642 176.793 175.328 -0.296 0.000 0.959 266 H CA 0.872 56.770 56.048 -0.251 0.000 1.204 266 H CB 0.922 30.556 29.762 -0.214 0.000 1.430 266 H HN 0.065 nan 8.280 nan 0.000 0.545 267 V N -0.079 119.633 119.914 -0.336 0.000 3.054 267 V HA -0.037 4.084 4.120 0.001 0.000 0.227 267 V C 2.394 178.293 176.094 -0.326 0.000 1.252 267 V CA 0.188 62.216 62.300 -0.453 0.000 1.279 267 V CB -0.011 31.190 31.823 -1.037 0.000 1.118 267 V HN 0.103 nan 8.190 nan 0.000 0.504 268 L N -0.913 120.120 121.223 -0.317 0.000 2.056 268 L HA -0.095 4.246 4.340 0.001 0.000 0.207 268 L C 2.438 179.227 176.870 -0.135 0.000 1.078 268 L CA 1.788 56.520 54.840 -0.181 0.000 0.749 268 L CB -0.542 41.445 42.059 -0.119 0.000 0.901 268 L HN 0.265 nan 8.230 nan 0.000 0.433 269 F N 0.340 120.240 119.950 -0.083 0.000 2.146 269 F HA -0.067 4.461 4.527 0.001 0.000 0.298 269 F C -0.134 175.634 175.800 -0.053 0.000 1.096 269 F CA 1.335 59.319 58.000 -0.027 0.000 1.275 269 F CB -1.690 37.287 39.000 -0.038 0.000 1.008 269 F HN 0.050 nan 8.300 nan 0.000 0.480 270 P HA -0.161 nan 4.420 nan 0.000 0.217 270 P C 1.852 179.140 177.300 -0.020 0.000 1.150 270 P CA 1.075 64.171 63.100 -0.007 0.000 0.832 270 P CB -0.003 31.642 31.700 -0.091 0.000 0.787 271 L N -0.607 120.590 121.223 -0.043 0.000 2.023 271 L HA -0.055 4.285 4.340 0.001 0.000 0.205 271 L C 1.625 178.484 176.870 -0.018 0.000 1.073 271 L CA 2.153 56.966 54.840 -0.044 0.000 0.745 271 L CB -0.733 41.281 42.059 -0.074 0.000 0.900 271 L HN -0.245 nan 8.230 nan 0.000 0.435 272 K N -0.913 119.478 120.400 -0.015 0.000 2.354 272 K HA 0.282 4.602 4.320 0.001 0.000 0.194 272 K C 0.960 177.581 176.600 0.036 0.000 1.038 272 K CA 0.738 57.022 56.287 -0.004 0.000 1.052 272 K CB 0.612 33.094 32.500 -0.030 0.000 0.861 272 K HN 0.382 nan 8.250 nan 0.000 0.535 273 S N 0.847 116.602 115.700 0.091 0.000 3.084 273 S HA -0.206 4.265 4.470 0.001 0.000 0.277 273 S C -0.039 174.720 174.600 0.264 0.000 1.295 273 S CA 1.736 60.046 58.200 0.182 0.000 1.170 273 S CB -1.132 62.136 63.200 0.113 0.000 1.412 273 S HN 0.727 nan 8.310 nan 0.000 0.669 274 E N -0.893 119.384 120.200 0.128 0.000 2.429 274 E HA 0.720 5.071 4.350 0.001 0.000 0.280 274 E C -1.136 175.312 176.600 -0.253 0.000 1.068 274 E CA -1.110 55.342 56.400 0.087 0.000 0.837 274 E CB 1.033 30.786 29.700 0.088 0.000 1.357 274 E HN 0.117 nan 8.360 nan 0.000 0.455 275 F N 1.159 120.878 119.950 -0.385 0.000 2.573 275 F HA 0.463 4.991 4.527 0.001 0.000 0.316 275 F C -1.870 173.923 175.800 -0.012 0.000 1.148 275 F CA -0.699 57.079 58.000 -0.370 0.000 0.940 275 F CB 1.951 40.538 39.000 -0.688 0.000 1.214 275 F HN 0.366 nan 8.300 nan 0.000 0.448 276 V N 7.355 126.804 119.914 -0.774 0.000 2.370 276 V HA 0.353 4.474 4.120 0.001 0.000 0.279 276 V C -0.255 175.377 176.094 -0.771 0.000 1.029 276 V CA -0.642 61.332 62.300 -0.543 0.000 0.870 276 V CB 1.264 32.883 31.823 -0.340 0.000 0.984 276 V HN 0.630 nan 8.190 nan 0.000 0.451 277 I N 6.377 126.772 120.570 -0.292 0.000 2.342 277 I HA 0.365 4.536 4.170 0.001 0.000 0.291 277 I C -0.208 175.863 176.117 -0.077 0.000 1.010 277 I CA 0.020 61.259 61.300 -0.102 0.000 1.308 277 I CB 0.837 38.988 38.000 0.251 0.000 1.400 277 I HN 0.483 nan 8.210 nan 0.000 0.488 278 L N 8.321 129.506 121.223 -0.065 0.000 2.278 278 L HA 0.515 4.856 4.340 0.001 0.000 0.287 278 L C 0.107 176.984 176.870 0.012 0.000 1.072 278 L CA -0.296 54.524 54.840 -0.033 0.000 0.819 278 L CB 0.349 42.391 42.059 -0.030 0.000 1.176 278 L HN 0.616 nan 8.230 nan 0.000 0.435 279 R N 1.934 122.446 120.500 0.019 0.000 2.651 279 R HA 0.294 4.635 4.340 0.001 0.000 0.278 279 R C -1.273 175.071 176.300 0.073 0.000 1.010 279 R CA -0.798 55.331 56.100 0.048 0.000 0.896 279 R CB 1.939 32.261 30.300 0.037 0.000 1.211 279 R HN 0.484 nan 8.270 nan 0.000 0.456 280 D N 2.214 122.694 120.400 0.134 0.000 2.400 280 D HA -0.070 4.571 4.640 0.001 0.000 0.238 280 D C 0.831 177.176 176.300 0.076 0.000 1.157 280 D CA 0.231 54.301 54.000 0.117 0.000 0.889 280 D CB 1.087 41.993 40.800 0.177 0.000 1.199 280 D HN 0.634 nan 8.370 nan 0.000 0.436 281 E N 1.509 121.717 120.200 0.014 0.000 2.160 281 E HA -0.251 4.100 4.350 0.001 0.000 0.195 281 E C 1.601 178.156 176.600 -0.076 0.000 0.991 281 E CA 1.067 57.453 56.400 -0.023 0.000 0.810 281 E CB 0.151 29.829 29.700 -0.036 0.000 0.742 281 E HN 0.356 nan 8.360 nan 0.000 0.466 282 K N -0.371 119.939 120.400 -0.150 0.000 2.152 282 K HA -0.171 4.150 4.320 0.001 0.000 0.206 282 K C 0.726 177.003 176.600 -0.538 0.000 1.048 282 K CA 1.665 57.716 56.287 -0.393 0.000 0.933 282 K CB -0.148 32.029 32.500 -0.539 0.000 0.721 282 K HN 0.237 nan 8.250 nan 0.000 0.447 283 W N -0.500 120.794 121.300 -0.010 0.000 3.102 283 W HA 0.307 4.968 4.660 0.001 0.000 0.401 283 W C 0.823 177.316 176.519 -0.043 0.000 1.070 283 W CA -0.012 57.317 57.345 -0.027 0.000 1.921 283 W CB 1.098 30.515 29.460 -0.072 0.000 1.118 283 W HN 0.352 nan 8.180 nan 0.000 0.647 284 G N -0.429 108.426 108.800 0.092 0.000 2.255 284 G HA2 0.112 4.072 3.960 0.001 0.000 0.196 284 G HA3 0.112 4.072 3.960 0.001 0.000 0.196 284 G C 0.697 175.612 174.900 0.025 0.000 0.998 284 G CA -0.443 44.689 45.100 0.053 0.000 0.656 284 G HN 0.911 nan 8.290 nan 0.000 0.490 285 G N -0.149 108.672 108.800 0.035 0.000 2.796 285 G HA2 0.035 3.996 3.960 0.001 0.000 0.226 285 G HA3 0.035 3.996 3.960 0.001 0.000 0.226 285 G C -0.216 174.684 174.900 0.000 0.000 1.381 285 G CA 0.102 45.209 45.100 0.011 0.000 0.867 285 G HN 1.235 nan 8.290 nan 0.000 0.552 286 N N 0.462 119.149 118.700 -0.021 0.000 2.374 286 N HA 0.417 5.157 4.740 0.001 0.000 0.241 286 N C 0.343 175.807 175.510 -0.076 0.000 1.262 286 N CA 0.674 53.697 53.050 -0.045 0.000 0.880 286 N CB 0.908 39.358 38.487 -0.062 0.000 1.105 286 N HN 0.804 nan 8.380 nan 0.000 0.438 287 K N 0.030 120.364 120.400 -0.111 0.000 2.501 287 K HA 0.363 4.683 4.320 0.001 0.000 0.252 287 K C -1.414 174.998 176.600 -0.313 0.000 0.934 287 K CA -0.520 55.627 56.287 -0.233 0.000 0.797 287 K CB 1.080 33.398 32.500 -0.305 0.000 1.270 287 K HN 0.372 nan 8.250 nan 0.000 0.431 288 T N 3.611 117.978 114.554 -0.313 0.000 2.749 288 T HA 0.338 4.689 4.350 0.001 0.000 0.287 288 T C -1.122 173.436 174.700 -0.238 0.000 0.970 288 T CA -0.243 61.735 62.100 -0.204 0.000 0.980 288 T CB 0.057 68.861 68.868 -0.107 0.000 0.924 288 T HN 0.295 nan 8.240 nan 0.000 0.456 289 Y N 1.464 121.846 120.300 0.136 0.000 2.342 289 Y HA 0.354 4.904 4.550 0.001 0.000 0.334 289 Y C 1.883 177.996 175.900 0.354 0.000 1.067 289 Y CA -0.823 57.431 58.100 0.257 0.000 1.128 289 Y CB 1.327 40.038 38.460 0.417 0.000 1.200 289 Y HN 0.711 nan 8.280 nan 0.000 0.464 290 T N -1.464 113.336 114.554 0.410 0.000 3.023 290 T HA 0.643 4.993 4.350 0.001 0.000 0.253 290 T C 0.271 175.138 174.700 0.278 0.000 1.038 290 T CA 0.162 62.469 62.100 0.345 0.000 0.962 290 T CB 0.108 69.078 68.868 0.170 0.000 1.018 290 T HN 0.608 nan 8.240 nan 0.000 0.521 291 A N 0.101 123.020 122.820 0.166 0.000 2.488 291 A HA 0.620 4.941 4.320 0.001 0.000 0.298 291 A C 0.093 177.401 177.584 -0.460 0.000 1.044 291 A CA -0.870 51.041 52.037 -0.210 0.000 0.693 291 A CB 0.745 19.700 19.000 -0.076 0.000 1.272 291 A HN 0.140 nan 8.150 nan 0.000 0.402 292 Y N 2.768 122.423 120.300 -1.076 0.000 2.165 292 Y HA -0.176 4.375 4.550 0.001 0.000 0.286 292 Y C 2.069 177.788 175.900 -0.302 0.000 1.155 292 Y CA 2.974 60.599 58.100 -0.791 0.000 1.164 292 Y CB -0.023 38.022 38.460 -0.692 0.000 0.978 292 Y HN 0.523 nan 8.280 nan 0.000 0.513 293 V N 0.645 120.366 119.914 -0.322 0.000 2.453 293 V HA -0.297 3.823 4.120 0.001 0.000 0.252 293 V C 1.763 177.716 176.094 -0.236 0.000 1.068 293 V CA 2.698 64.842 62.300 -0.261 0.000 1.070 293 V CB -0.548 31.219 31.823 -0.093 0.000 0.664 293 V HN 0.505 nan 8.190 nan 0.000 0.461 294 D N -0.349 119.969 120.400 -0.138 0.000 2.144 294 D HA -0.123 4.517 4.640 0.001 0.000 0.200 294 D C 1.906 178.151 176.300 -0.092 0.000 0.978 294 D CA 1.518 55.527 54.000 0.015 0.000 0.833 294 D CB -0.207 40.728 40.800 0.227 0.000 0.961 294 D HN 0.507 nan 8.370 nan 0.000 0.470 295 L N 1.321 122.296 121.223 -0.414 0.000 2.056 295 L HA -0.091 4.250 4.340 0.001 0.000 0.207 295 L C 2.095 178.692 176.870 -0.456 0.000 1.078 295 L CA 1.752 56.110 54.840 -0.803 0.000 0.749 295 L CB -0.504 41.118 42.059 -0.727 0.000 0.901 295 L HN -0.084 nan 8.230 nan 0.000 0.433 296 E N -0.368 119.485 120.200 -0.578 0.000 2.085 296 E HA -0.314 4.037 4.350 0.001 0.000 0.194 296 E C 2.249 178.781 176.600 -0.113 0.000 0.994 296 E CA 1.505 57.677 56.400 -0.380 0.000 0.801 296 E CB -0.126 29.269 29.700 -0.508 0.000 0.743 296 E HN 0.534 nan 8.360 nan 0.000 0.453 297 K N 0.285 120.617 120.400 -0.113 0.000 2.057 297 K HA -0.197 4.124 4.320 0.001 0.000 0.207 297 K C 1.570 178.180 176.600 0.017 0.000 1.049 297 K CA 1.900 58.172 56.287 -0.024 0.000 0.931 297 K CB -0.001 32.493 32.500 -0.009 0.000 0.714 297 K HN 0.054 nan 8.250 nan 0.000 0.440 298 D N -0.181 120.238 120.400 0.032 0.000 2.178 298 D HA -0.127 4.513 4.640 0.001 0.000 0.202 298 D C 1.536 177.873 176.300 0.062 0.000 0.974 298 D CA 0.715 54.761 54.000 0.077 0.000 0.841 298 D CB -0.144 40.760 40.800 0.173 0.000 0.953 298 D HN 0.190 nan 8.370 nan 0.000 0.478 299 F N 1.314 121.221 119.950 -0.072 0.000 2.146 299 F HA -0.050 4.478 4.527 0.001 0.000 0.298 299 F C 2.177 177.957 175.800 -0.033 0.000 1.096 299 F CA 1.229 59.198 58.000 -0.052 0.000 1.275 299 F CB -0.167 38.787 39.000 -0.076 0.000 1.008 299 F HN -0.068 nan 8.300 nan 0.000 0.480 300 A N 0.112 122.975 122.820 0.071 0.000 1.933 300 A HA -0.031 4.290 4.320 0.001 0.000 0.218 300 A C 2.251 179.798 177.584 -0.062 0.000 1.175 300 A CA 1.491 53.534 52.037 0.009 0.000 0.628 300 A CB -1.416 17.612 19.000 0.045 0.000 0.814 300 A HN 0.412 nan 8.150 nan 0.000 0.444 301 A N -1.279 121.514 122.820 -0.046 0.000 2.206 301 A HA 0.209 4.529 4.320 0.001 0.000 0.211 301 A C 0.735 178.271 177.584 -0.079 0.000 1.158 301 A CA 0.960 52.973 52.037 -0.040 0.000 0.761 301 A CB -0.483 18.515 19.000 -0.003 0.000 0.801 301 A HN 0.599 nan 8.150 nan 0.000 0.473 302 E N -2.076 118.026 120.200 -0.164 0.000 2.694 302 E HA -0.178 4.173 4.350 0.001 0.000 0.272 302 E C 0.504 177.047 176.600 -0.094 0.000 1.040 302 E CA 0.482 56.756 56.400 -0.211 0.000 0.809 302 E CB -2.257 27.331 29.700 -0.187 0.000 1.389 302 E HN 0.925 nan 8.360 nan 0.000 0.413 303 V N -3.492 116.383 119.914 -0.064 0.000 3.578 303 V HA 0.283 4.404 4.120 0.001 0.000 0.290 303 V C 0.575 176.611 176.094 -0.096 0.000 1.376 303 V CA -0.137 62.142 62.300 -0.035 0.000 1.083 303 V CB 1.066 32.908 31.823 0.032 0.000 0.911 303 V HN 0.053 nan 8.190 nan 0.000 0.433 304 V N 1.858 121.727 119.914 -0.075 0.000 2.380 304 V HA 0.447 4.567 4.120 0.001 0.000 0.286 304 V C -0.293 175.802 176.094 0.003 0.000 1.015 304 V CA -0.577 61.719 62.300 -0.008 0.000 0.834 304 V CB 0.809 32.757 31.823 0.208 0.000 1.009 304 V HN 0.601 nan 8.190 nan 0.000 0.428 305 H N 5.517 124.539 119.070 -0.081 0.000 2.707 305 H HA 0.129 4.686 4.556 0.001 0.000 0.359 305 H C -1.581 173.783 175.328 0.060 0.000 1.113 305 H CA -1.744 54.230 56.048 -0.124 0.000 1.422 305 H CB 1.145 30.789 29.762 -0.197 0.000 1.443 305 H HN 0.367 nan 8.280 nan 0.000 0.591 306 P HA -0.189 nan 4.420 nan 0.000 0.216 306 P C 1.703 179.095 177.300 0.153 0.000 1.153 306 P CA 1.685 64.935 63.100 0.250 0.000 0.858 306 P CB -0.012 31.767 31.700 0.131 0.000 0.789 307 G N -0.309 108.553 108.800 0.103 0.000 2.440 307 G HA2 -0.245 3.715 3.960 0.001 0.000 0.218 307 G HA3 -0.245 3.715 3.960 0.001 0.000 0.218 307 G C 1.218 176.174 174.900 0.094 0.000 1.154 307 G CA 0.979 46.125 45.100 0.078 0.000 0.767 307 G HN 0.195 nan 8.290 nan 0.000 0.552 308 D N -0.098 120.373 120.400 0.118 0.000 2.183 308 D HA -0.031 4.609 4.640 0.001 0.000 0.203 308 D C 2.384 178.766 176.300 0.136 0.000 0.969 308 D CA 0.262 54.323 54.000 0.102 0.000 0.842 308 D CB -0.171 40.666 40.800 0.062 0.000 0.957 308 D HN 0.247 nan 8.370 nan 0.000 0.484 309 L N 1.297 122.628 121.223 0.181 0.000 2.017 309 L HA -0.143 4.197 4.340 0.001 0.000 0.208 309 L C 1.975 178.936 176.870 0.152 0.000 1.073 309 L CA 1.762 56.724 54.840 0.203 0.000 0.745 309 L CB -0.176 41.991 42.059 0.180 0.000 0.894 309 L HN -0.167 nan 8.230 nan 0.000 0.432 310 K N -0.716 119.744 120.400 0.100 0.000 2.057 310 K HA -0.200 4.121 4.320 0.001 0.000 0.207 310 K C 2.006 178.642 176.600 0.060 0.000 1.049 310 K CA 1.554 57.876 56.287 0.058 0.000 0.931 310 K CB -0.357 32.164 32.500 0.035 0.000 0.714 310 K HN 0.338 nan 8.250 nan 0.000 0.440 311 N N 0.581 119.321 118.700 0.067 0.000 2.166 311 N HA -0.119 4.621 4.740 0.001 0.000 0.186 311 N C 1.455 177.000 175.510 0.060 0.000 1.019 311 N CA 1.587 54.667 53.050 0.051 0.000 0.856 311 N CB -0.013 38.502 38.487 0.047 0.000 0.993 311 N HN -0.036 nan 8.380 nan 0.000 0.426 312 S N -0.936 114.824 115.700 0.099 0.000 2.383 312 S HA -0.042 4.429 4.470 0.001 0.000 0.227 312 S C 1.953 176.666 174.600 0.189 0.000 1.026 312 S CA 0.915 59.176 58.200 0.102 0.000 0.981 312 S CB -0.191 63.086 63.200 0.128 0.000 0.818 312 S HN 0.194 nan 8.310 nan 0.000 0.472 313 V N 1.605 121.651 119.914 0.221 0.000 2.488 313 V HA -0.099 4.021 4.120 0.001 0.000 0.246 313 V C 2.430 178.553 176.094 0.048 0.000 1.046 313 V CA 1.531 63.933 62.300 0.171 0.000 1.053 313 V CB -0.508 31.362 31.823 0.077 0.000 0.679 313 V HN 0.515 nan 8.190 nan 0.000 0.458 314 E N 0.306 120.518 120.200 0.020 0.000 2.085 314 E HA -0.203 4.147 4.350 0.001 0.000 0.194 314 E C 2.198 178.796 176.600 -0.004 0.000 0.994 314 E CA 1.784 58.176 56.400 -0.013 0.000 0.801 314 E CB -0.020 29.677 29.700 -0.005 0.000 0.743 314 E HN 0.405 nan 8.360 nan 0.000 0.453 315 V N 1.223 121.144 119.914 0.012 0.000 2.295 315 V HA -0.268 3.852 4.120 0.001 0.000 0.246 315 V C 2.483 178.580 176.094 0.004 0.000 1.049 315 V CA 1.895 64.197 62.300 0.003 0.000 1.024 315 V CB -0.807 31.012 31.823 -0.006 0.000 0.648 315 V HN 0.466 nan 8.190 nan 0.000 0.447 316 A N -0.331 122.505 122.820 0.027 0.000 1.902 316 A HA -0.178 4.142 4.320 0.001 0.000 0.217 316 A C 2.150 179.738 177.584 0.007 0.000 1.181 316 A CA 2.011 54.068 52.037 0.033 0.000 0.623 316 A CB -0.552 18.514 19.000 0.110 0.000 0.818 316 A HN 0.450 nan 8.150 nan 0.000 0.443 317 L N 0.389 121.609 121.223 -0.005 0.000 2.056 317 L HA -0.119 4.222 4.340 0.001 0.000 0.207 317 L C 1.781 178.626 176.870 -0.042 0.000 1.078 317 L CA 2.044 56.848 54.840 -0.060 0.000 0.749 317 L CB -0.785 41.187 42.059 -0.145 0.000 0.901 317 L HN 0.321 nan 8.230 nan 0.000 0.433 318 N N -0.277 118.409 118.700 -0.023 0.000 2.289 318 N HA -0.155 4.586 4.740 0.001 0.000 0.184 318 N C 1.684 177.195 175.510 0.002 0.000 1.016 318 N CA 0.769 53.816 53.050 -0.006 0.000 0.872 318 N CB -0.091 38.394 38.487 -0.004 0.000 0.973 318 N HN 0.335 nan 8.380 nan 0.000 0.433 319 K N 0.978 121.374 120.400 -0.006 0.000 2.148 319 K HA 0.041 4.362 4.320 0.001 0.000 0.204 319 K C 2.073 178.674 176.600 0.002 0.000 1.050 319 K CA 0.359 56.645 56.287 -0.002 0.000 0.942 319 K CB -0.241 32.254 32.500 -0.010 0.000 0.724 319 K HN 0.266 nan 8.250 nan 0.000 0.446 320 L N 0.316 121.524 121.223 -0.024 0.000 2.131 320 L HA -0.059 4.281 4.340 0.001 0.000 0.206 320 L C 2.227 179.157 176.870 0.100 0.000 1.087 320 L CA 0.679 55.507 54.840 -0.021 0.000 0.767 320 L CB -0.261 41.636 42.059 -0.269 0.000 0.917 320 L HN 0.058 nan 8.230 nan 0.000 0.441 321 L N -1.056 120.217 121.223 0.083 0.000 2.270 321 L HA -0.093 4.248 4.340 0.001 0.000 0.210 321 L C 2.084 178.996 176.870 0.070 0.000 1.104 321 L CA 0.332 55.235 54.840 0.106 0.000 0.804 321 L CB -0.555 41.550 42.059 0.078 0.000 0.937 321 L HN 0.218 nan 8.230 nan 0.000 0.450 322 D N 0.989 121.420 120.400 0.052 0.000 2.127 322 D HA -0.177 4.463 4.640 0.001 0.000 0.190 322 D C -0.500 175.835 176.300 0.058 0.000 1.000 322 D CA 1.862 55.889 54.000 0.045 0.000 0.839 322 D CB -1.416 39.404 40.800 0.033 0.000 0.955 322 D HN 0.283 nan 8.370 nan 0.000 0.446 323 P HA -0.074 nan 4.420 nan 0.000 0.220 323 P C 1.934 179.293 177.300 0.099 0.000 1.148 323 P CA 0.909 64.053 63.100 0.073 0.000 0.803 323 P CB -0.027 31.716 31.700 0.071 0.000 0.782 324 I N -0.182 120.449 120.570 0.102 0.000 2.233 324 I HA -0.135 4.036 4.170 0.001 0.000 0.243 324 I C 2.857 179.048 176.117 0.125 0.000 1.093 324 I CA 1.142 62.508 61.300 0.110 0.000 1.380 324 I CB -0.524 37.492 38.000 0.027 0.000 1.067 324 I HN -0.166 nan 8.210 nan 0.000 0.413 325 R N 0.591 121.133 120.500 0.070 0.000 2.120 325 R HA -0.126 4.214 4.340 0.001 0.000 0.234 325 R C 2.168 178.539 176.300 0.117 0.000 1.123 325 R CA 0.967 57.110 56.100 0.072 0.000 0.975 325 R CB -0.142 30.183 30.300 0.042 0.000 0.866 325 R HN 0.351 nan 8.270 nan 0.000 0.446 326 E N 0.800 121.061 120.200 0.102 0.000 2.072 326 E HA -0.167 4.183 4.350 0.001 0.000 0.190 326 E C 1.750 178.410 176.600 0.101 0.000 0.982 326 E CA 0.891 57.342 56.400 0.086 0.000 0.803 326 E CB -0.079 29.658 29.700 0.061 0.000 0.755 326 E HN 0.270 nan 8.360 nan 0.000 0.453 327 K N 0.109 120.593 120.400 0.139 0.000 2.063 327 K HA -0.117 4.203 4.320 0.001 0.000 0.208 327 K C 1.390 178.021 176.600 0.052 0.000 1.048 327 K CA 1.066 57.411 56.287 0.097 0.000 0.928 327 K CB -0.142 32.443 32.500 0.142 0.000 0.713 327 K HN -0.007 nan 8.250 nan 0.000 0.442 328 F N 1.016 120.957 119.950 -0.015 0.000 2.769 328 F HA 0.080 4.608 4.527 0.001 0.000 0.304 328 F C 0.771 176.577 175.800 0.011 0.000 1.158 328 F CA 0.009 58.006 58.000 -0.006 0.000 1.398 328 F CB -0.286 38.711 39.000 -0.004 0.000 1.094 328 F HN 0.060 nan 8.300 nan 0.000 0.553 329 N N 0.898 119.682 118.700 0.139 0.000 2.802 329 N HA 0.019 4.760 4.740 0.001 0.000 0.288 329 N C -0.239 175.298 175.510 0.045 0.000 1.268 329 N CA 0.025 53.128 53.050 0.089 0.000 1.035 329 N CB -0.236 38.293 38.487 0.071 0.000 1.353 329 N HN 0.143 nan 8.380 nan 0.000 0.522 330 T N -3.872 110.699 114.554 0.029 0.000 2.906 330 T HA 0.459 4.810 4.350 0.001 0.000 0.295 330 T C -2.056 172.649 174.700 0.008 0.000 1.075 330 T CA -1.854 60.246 62.100 0.001 0.000 1.005 330 T CB 1.912 70.757 68.868 -0.039 0.000 1.136 330 T HN -0.237 nan 8.240 nan 0.000 0.498 331 P HA -0.004 nan 4.420 nan 0.000 0.216 331 P C 1.658 178.961 177.300 0.005 0.000 1.150 331 P CA 1.488 64.594 63.100 0.009 0.000 0.837 331 P CB -0.192 31.510 31.700 0.003 0.000 0.786 332 A N -0.470 122.340 122.820 -0.015 0.000 1.858 332 A HA -0.155 4.166 4.320 0.001 0.000 0.216 332 A C 2.199 179.769 177.584 -0.024 0.000 1.190 332 A CA 1.467 53.488 52.037 -0.026 0.000 0.617 332 A CB -1.616 17.353 19.000 -0.050 0.000 0.827 332 A HN 0.096 nan 8.150 nan 0.000 0.443 333 L N -0.689 120.499 121.223 -0.057 0.000 2.141 333 L HA -0.143 4.198 4.340 0.001 0.000 0.209 333 L C 2.605 179.542 176.870 0.112 0.000 1.094 333 L CA 1.669 56.474 54.840 -0.058 0.000 0.763 333 L CB -0.396 41.490 42.059 -0.288 0.000 0.908 333 L HN 0.498 nan 8.230 nan 0.000 0.437 334 K N 0.784 121.242 120.400 0.097 0.000 2.097 334 K HA -0.235 4.085 4.320 0.001 0.000 0.205 334 K C 2.210 178.873 176.600 0.105 0.000 1.050 334 K CA 1.295 57.658 56.287 0.125 0.000 0.938 334 K CB 0.154 32.705 32.500 0.085 0.000 0.718 334 K HN -0.059 nan 8.250 nan 0.000 0.442 335 K N 1.024 121.465 120.400 0.069 0.000 2.057 335 K HA -0.117 4.204 4.320 0.001 0.000 0.206 335 K C 1.968 178.607 176.600 0.065 0.000 1.050 335 K CA 0.971 57.289 56.287 0.052 0.000 0.935 335 K CB -0.419 32.097 32.500 0.027 0.000 0.715 335 K HN 0.165 nan 8.250 nan 0.000 0.439 336 L N 0.520 121.795 121.223 0.087 0.000 2.017 336 L HA -0.021 4.320 4.340 0.001 0.000 0.208 336 L C 2.088 179.061 176.870 0.172 0.000 1.073 336 L CA 2.255 57.164 54.840 0.115 0.000 0.745 336 L CB -1.148 40.992 42.059 0.135 0.000 0.894 336 L HN 0.214 nan 8.230 nan 0.000 0.432 337 A N -1.239 121.741 122.820 0.267 0.000 1.892 337 A HA -0.236 4.084 4.320 0.001 0.000 0.218 337 A C 2.389 180.035 177.584 0.104 0.000 1.188 337 A CA 2.323 54.505 52.037 0.241 0.000 0.631 337 A CB -1.089 18.107 19.000 0.326 0.000 0.822 337 A HN 0.570 nan 8.150 nan 0.000 0.447 338 S N -0.392 115.362 115.700 0.089 0.000 2.383 338 S HA 0.060 4.531 4.470 0.001 0.000 0.227 338 S C 2.277 176.889 174.600 0.021 0.000 1.026 338 S CA 1.027 59.260 58.200 0.055 0.000 0.981 338 S CB -0.402 62.826 63.200 0.047 0.000 0.818 338 S HN 0.800 nan 8.310 nan 0.000 0.472 339 A N 1.519 124.344 122.820 0.007 0.000 1.898 339 A HA 0.215 4.536 4.320 0.001 0.000 0.216 339 A C 2.307 179.830 177.584 -0.102 0.000 1.181 339 A CA 1.508 53.528 52.037 -0.030 0.000 0.620 339 A CB -0.931 18.059 19.000 -0.018 0.000 0.819 339 A HN 0.498 nan 8.150 nan 0.000 0.442 340 A N -2.113 120.613 122.820 -0.156 0.000 2.014 340 A HA 0.154 4.474 4.320 0.001 0.000 0.218 340 A C 0.479 177.602 177.584 -0.769 0.000 1.163 340 A CA 0.814 52.592 52.037 -0.432 0.000 0.652 340 A CB -0.297 18.439 19.000 -0.441 0.000 0.808 340 A HN 0.517 nan 8.150 nan 0.000 0.449 341 Y N -0.247 119.985 120.300 -0.114 0.000 2.592 341 Y HA 0.382 4.932 4.550 0.001 0.000 0.354 341 Y C -2.417 173.445 175.900 -0.062 0.000 1.063 341 Y CA -2.799 55.241 58.100 -0.101 0.000 1.205 341 Y CB 0.136 38.498 38.460 -0.163 0.000 1.106 341 Y HN 0.121 nan 8.280 nan 0.000 0.649 342 P HA 0.000 nan 4.420 nan 0.000 0.216 342 P CA 0.000 63.117 63.100 0.028 0.000 0.800 342 P CB 0.000 31.704 31.700 0.007 0.000 0.726