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 1ot8_1_B DATA FIRST_RESID 36 DATA SEQUENCE LLAQGAELNA TMDKTGETSL HLAARFARAD AAKRLLDAGA DANSQDNTGR DATA SEQUENCE TPLHAAVAAD AMGVFQILLR NRATNLNARM HDGTTPLILA ARLAIEGMVE DATA SEQUENCE DLITADADIN AADNSGKTAL HWAAAVNNTE AVNILLMHHA NRDAQDDKDE DATA SEQUENCE TPLFLAAREG SYEASKALLD NFANREITDH MDRLPRDVAS ERLHHDIVRL DATA SEQUENCE LDEH 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 36 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.856 176.870 -0.023 0.000 1.165 36 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 36 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 37 L N -0.695 120.516 121.223 -0.020 0.000 2.645 37 L HA 0.340 4.680 4.340 -0.001 0.000 0.235 37 L C 1.770 178.625 176.870 -0.024 0.000 1.150 37 L CA 1.194 56.020 54.840 -0.022 0.000 0.911 37 L CB -1.363 40.686 42.059 -0.017 0.000 1.077 37 L HN 0.615 nan 8.230 nan 0.000 0.438 38 A N -0.379 122.427 122.820 -0.024 0.000 2.067 38 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 38 A C 2.331 179.896 177.584 -0.032 0.000 1.158 38 A CA 1.476 53.499 52.037 -0.023 0.000 0.661 38 A CB -0.444 18.543 19.000 -0.020 0.000 0.801 38 A HN 0.484 nan 8.150 nan 0.000 0.452 39 Q N -0.500 119.275 119.800 -0.043 0.000 2.172 39 Q HA -0.011 4.329 4.340 -0.001 0.000 0.200 39 Q C 2.162 178.123 176.000 -0.064 0.000 0.964 39 Q CA 1.704 57.468 55.803 -0.065 0.000 0.855 39 Q CB -1.120 27.570 28.738 -0.080 0.000 0.918 39 Q HN 0.777 nan 8.270 nan 0.000 0.444 40 G N -0.120 108.652 108.800 -0.047 0.000 2.408 40 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.217 40 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.217 40 G C 1.621 176.504 174.900 -0.028 0.000 1.150 40 G CA 0.954 46.032 45.100 -0.038 0.000 0.776 40 G HN 0.723 nan 8.290 nan 0.000 0.542 41 A N 0.541 123.347 122.820 -0.024 0.000 1.898 41 A HA 0.053 4.373 4.320 -0.001 0.000 0.216 41 A C 2.292 179.867 177.584 -0.016 0.000 1.181 41 A CA 2.044 54.071 52.037 -0.016 0.000 0.620 41 A CB -0.416 18.575 19.000 -0.014 0.000 0.819 41 A HN 0.282 nan 8.150 nan 0.000 0.442 42 E N -0.123 120.063 120.200 -0.024 0.000 2.077 42 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 42 E C 2.062 178.652 176.600 -0.016 0.000 0.989 42 E CA 1.097 57.485 56.400 -0.020 0.000 0.800 42 E CB -0.674 29.005 29.700 -0.034 0.000 0.746 42 E HN 0.699 nan 8.360 nan 0.000 0.452 43 L N 1.346 122.549 121.223 -0.034 0.000 2.046 43 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 43 L C 2.738 179.613 176.870 0.008 0.000 1.077 43 L CA 1.574 56.401 54.840 -0.021 0.000 0.747 43 L CB -0.609 41.424 42.059 -0.044 0.000 0.896 43 L HN 0.320 nan 8.230 nan 0.000 0.432 44 N N 0.530 119.230 118.700 0.001 0.000 2.142 44 N HA -0.167 4.573 4.740 -0.001 0.000 0.186 44 N C 1.873 177.388 175.510 0.009 0.000 1.023 44 N CA 1.386 54.440 53.050 0.007 0.000 0.852 44 N CB 0.166 38.654 38.487 0.002 0.000 0.998 44 N HN 0.298 nan 8.380 nan 0.000 0.424 45 A N 0.394 123.218 122.820 0.007 0.000 1.902 45 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 45 A C 2.356 179.949 177.584 0.015 0.000 1.181 45 A CA 2.037 54.079 52.037 0.008 0.000 0.623 45 A CB -1.108 17.896 19.000 0.006 0.000 0.818 45 A HN 0.428 nan 8.150 nan 0.000 0.443 46 T N 0.248 114.817 114.554 0.026 0.000 2.674 46 T HA -0.174 4.175 4.350 -0.001 0.000 0.265 46 T C 1.964 176.680 174.700 0.028 0.000 1.039 46 T CA 1.881 64.005 62.100 0.040 0.000 1.150 46 T CB -0.358 68.559 68.868 0.081 0.000 0.864 46 T HN 0.458 nan 8.240 nan 0.000 0.427 47 M N 1.177 120.795 119.600 0.029 0.000 2.149 47 M HA -0.137 4.343 4.480 -0.001 0.000 0.261 47 M C 2.238 178.538 176.300 -0.000 0.000 1.064 47 M CA 1.427 56.736 55.300 0.015 0.000 1.102 47 M CB -0.458 32.157 32.600 0.025 0.000 1.369 47 M HN 0.121 nan 8.290 nan 0.000 0.408 48 D N 0.388 120.791 120.400 0.005 0.000 2.144 48 D HA -0.119 4.521 4.640 -0.001 0.000 0.199 48 D C 1.936 178.234 176.300 -0.003 0.000 0.984 48 D CA 1.213 55.213 54.000 0.001 0.000 0.834 48 D CB 0.298 41.100 40.800 0.003 0.000 0.955 48 D HN 0.169 nan 8.370 nan 0.000 0.465 49 K N -1.139 119.259 120.400 -0.003 0.000 2.128 49 K HA 0.017 4.337 4.320 -0.001 0.000 0.202 49 K C 2.407 178.998 176.600 -0.016 0.000 1.050 49 K CA 1.296 57.580 56.287 -0.006 0.000 0.966 49 K CB -0.863 31.637 32.500 -0.000 0.000 0.759 49 K HN 0.534 nan 8.250 nan 0.000 0.454 50 T N -2.915 111.625 114.554 -0.024 0.000 3.054 50 T HA 0.215 4.564 4.350 -0.001 0.000 0.259 50 T C 1.694 176.345 174.700 -0.082 0.000 1.092 50 T CA 1.007 63.077 62.100 -0.050 0.000 1.121 50 T CB 0.162 68.997 68.868 -0.055 0.000 0.912 50 T HN 0.585 nan 8.240 nan 0.000 0.489 51 G N 1.227 109.985 108.800 -0.070 0.000 2.159 51 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.256 51 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.256 51 G C -0.239 174.562 174.900 -0.164 0.000 0.977 51 G CA 0.113 45.163 45.100 -0.084 0.000 0.652 51 G HN 0.675 nan 8.290 nan 0.000 0.531 52 E N 1.176 121.259 120.200 -0.194 0.000 2.383 52 E HA 0.464 4.814 4.350 -0.001 0.000 0.264 52 E C 1.171 177.751 176.600 -0.034 0.000 1.050 52 E CA 0.423 56.640 56.400 -0.305 0.000 0.896 52 E CB 0.686 30.293 29.700 -0.155 0.000 0.982 52 E HN 0.450 nan 8.360 nan 0.000 0.424 53 T N -1.114 113.554 114.554 0.190 0.000 2.884 53 T HA 0.166 4.515 4.350 -0.001 0.000 0.277 53 T C 1.142 175.957 174.700 0.191 0.000 0.976 53 T CA -0.741 61.488 62.100 0.216 0.000 0.956 53 T CB 1.336 70.361 68.868 0.262 0.000 1.113 53 T HN 0.237 nan 8.240 nan 0.000 0.554 54 S N -0.026 115.747 115.700 0.120 0.000 2.399 54 S HA -0.078 4.391 4.470 -0.001 0.000 0.231 54 S C 1.801 176.460 174.600 0.099 0.000 1.022 54 S CA 0.868 59.126 58.200 0.097 0.000 0.983 54 S CB -0.641 62.595 63.200 0.060 0.000 0.803 54 S HN 0.587 nan 8.310 nan 0.000 0.480 55 L N 1.616 122.882 121.223 0.071 0.000 2.093 55 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 55 L C 2.104 178.980 176.870 0.009 0.000 1.085 55 L CA 1.783 56.629 54.840 0.011 0.000 0.755 55 L CB -0.712 41.313 42.059 -0.057 0.000 0.904 55 L HN 0.348 nan 8.230 nan 0.000 0.435 56 H N -0.561 118.535 119.070 0.042 0.000 2.352 56 H HA -0.119 4.436 4.556 -0.001 0.000 0.299 56 H C 2.254 177.613 175.328 0.053 0.000 1.097 56 H CA 2.139 58.209 56.048 0.037 0.000 1.311 56 H CB -0.080 29.699 29.762 0.029 0.000 1.377 56 H HN 0.354 nan 8.280 nan 0.000 0.504 57 L N 0.028 121.393 121.223 0.236 0.000 2.093 57 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 57 L C 2.942 179.989 176.870 0.294 0.000 1.085 57 L CA 0.740 55.757 54.840 0.295 0.000 0.755 57 L CB -0.461 41.786 42.059 0.314 0.000 0.904 57 L HN 0.191 nan 8.230 nan 0.000 0.435 58 A N 0.255 123.181 122.820 0.177 0.000 1.933 58 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 58 A C 2.538 180.188 177.584 0.109 0.000 1.175 58 A CA 1.781 53.900 52.037 0.137 0.000 0.628 58 A CB -0.592 18.454 19.000 0.076 0.000 0.814 58 A HN 0.397 nan 8.150 nan 0.000 0.444 59 A N -0.331 122.531 122.820 0.070 0.000 1.873 59 A HA -0.117 4.202 4.320 -0.001 0.000 0.215 59 A C 2.230 179.813 177.584 -0.003 0.000 1.186 59 A CA 1.746 53.804 52.037 0.035 0.000 0.616 59 A CB -0.473 18.536 19.000 0.015 0.000 0.823 59 A HN 0.520 nan 8.150 nan 0.000 0.442 60 R N -1.557 118.910 120.500 -0.055 0.000 2.096 60 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 60 R C 0.685 176.727 176.300 -0.431 0.000 1.127 60 R CA 1.594 57.532 56.100 -0.271 0.000 0.968 60 R CB -0.308 29.743 30.300 -0.416 0.000 0.861 60 R HN 0.485 nan 8.270 nan 0.000 0.440 61 F N 0.490 120.455 119.950 0.025 0.000 2.645 61 F HA 0.393 4.920 4.527 0.000 0.000 0.300 61 F C 0.563 176.373 175.800 0.015 0.000 1.115 61 F CA 0.117 58.127 58.000 0.017 0.000 1.355 61 F CB 0.507 39.517 39.000 0.016 0.000 1.026 61 F HN 0.057 nan 8.300 nan 0.000 0.536 62 A N 1.317 124.197 122.820 0.100 0.000 2.251 62 A HA -0.231 4.089 4.320 -0.001 0.000 0.283 62 A C 0.026 177.662 177.584 0.087 0.000 1.415 62 A CA 0.328 52.409 52.037 0.075 0.000 0.742 62 A CB -1.234 17.796 19.000 0.049 0.000 1.151 62 A HN 0.296 nan 8.150 nan 0.000 0.354 63 R N 0.229 120.782 120.500 0.089 0.000 2.335 63 R HA 0.544 4.884 4.340 -0.001 0.000 0.302 63 R C 1.262 177.592 176.300 0.049 0.000 1.147 63 R CA 0.171 56.313 56.100 0.069 0.000 1.111 63 R CB 0.501 30.846 30.300 0.076 0.000 1.122 63 R HN 0.895 nan 8.270 nan 0.000 0.557 64 A N 2.271 125.115 122.820 0.040 0.000 1.933 64 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 64 A C 1.425 179.022 177.584 0.021 0.000 1.175 64 A CA 1.956 54.010 52.037 0.029 0.000 0.628 64 A CB -0.126 18.890 19.000 0.027 0.000 0.814 64 A HN 0.620 nan 8.150 nan 0.000 0.444 65 D N 0.565 120.978 120.400 0.021 0.000 2.084 65 D HA -0.038 4.602 4.640 -0.001 0.000 0.194 65 D C 1.849 178.158 176.300 0.015 0.000 0.990 65 D CA 1.621 55.630 54.000 0.015 0.000 0.826 65 D CB -0.900 39.908 40.800 0.014 0.000 0.971 65 D HN 0.371 nan 8.370 nan 0.000 0.453 66 A N 1.041 123.873 122.820 0.021 0.000 1.902 66 A HA 0.094 4.414 4.320 -0.001 0.000 0.217 66 A C 2.434 180.029 177.584 0.019 0.000 1.181 66 A CA 2.510 54.560 52.037 0.022 0.000 0.623 66 A CB -1.116 17.903 19.000 0.032 0.000 0.818 66 A HN 0.371 nan 8.150 nan 0.000 0.443 67 A N -0.152 122.680 122.820 0.021 0.000 1.883 67 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 67 A C 2.161 179.745 177.584 -0.001 0.000 1.186 67 A CA 2.126 54.169 52.037 0.010 0.000 0.624 67 A CB -0.491 18.515 19.000 0.009 0.000 0.822 67 A HN 0.563 nan 8.150 nan 0.000 0.444 68 K N -0.516 119.884 120.400 -0.000 0.000 2.026 68 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 68 K C 2.330 178.928 176.600 -0.004 0.000 1.048 68 K CA 1.309 57.593 56.287 -0.005 0.000 0.929 68 K CB -0.207 32.291 32.500 -0.004 0.000 0.713 68 K HN 0.460 nan 8.250 nan 0.000 0.439 69 R N 0.507 121.008 120.500 0.001 0.000 2.083 69 R HA -0.141 4.199 4.340 -0.001 0.000 0.237 69 R C 2.490 178.791 176.300 0.001 0.000 1.137 69 R CA 1.661 57.762 56.100 0.001 0.000 0.951 69 R CB -0.532 29.770 30.300 0.004 0.000 0.851 69 R HN 0.230 nan 8.270 nan 0.000 0.434 70 L N 0.611 121.835 121.223 0.003 0.000 2.017 70 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 70 L C 2.494 179.362 176.870 -0.004 0.000 1.073 70 L CA 1.236 56.078 54.840 0.003 0.000 0.745 70 L CB -0.455 41.608 42.059 0.007 0.000 0.894 70 L HN 0.190 nan 8.230 nan 0.000 0.432 71 L N -0.540 120.677 121.223 -0.010 0.000 2.046 71 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 71 L C 2.245 179.107 176.870 -0.013 0.000 1.077 71 L CA 1.072 55.902 54.840 -0.017 0.000 0.747 71 L CB -0.595 41.449 42.059 -0.025 0.000 0.896 71 L HN 0.289 nan 8.230 nan 0.000 0.432 72 D N 0.236 120.630 120.400 -0.010 0.000 2.178 72 D HA -0.136 4.503 4.640 -0.001 0.000 0.201 72 D C 2.059 178.355 176.300 -0.006 0.000 0.980 72 D CA 1.401 55.396 54.000 -0.008 0.000 0.842 72 D CB 0.032 40.828 40.800 -0.007 0.000 0.948 72 D HN 0.309 nan 8.370 nan 0.000 0.472 73 A N -0.382 122.436 122.820 -0.004 0.000 2.235 73 A HA 0.361 4.681 4.320 -0.001 0.000 0.208 73 A C 1.710 179.293 177.584 -0.001 0.000 1.172 73 A CA 1.199 53.236 52.037 -0.001 0.000 0.786 73 A CB -0.158 18.842 19.000 0.001 0.000 0.804 73 A HN 0.274 nan 8.150 nan 0.000 0.479 74 G N -2.287 106.511 108.800 -0.004 0.000 2.148 74 G HA2 0.163 4.123 3.960 -0.001 0.000 0.203 74 G HA3 0.163 4.123 3.960 -0.001 0.000 0.203 74 G C 0.406 175.304 174.900 -0.003 0.000 0.993 74 G CA 0.095 45.193 45.100 -0.004 0.000 0.661 74 G HN 1.547 nan 8.290 nan 0.000 0.518 75 A N 0.163 122.981 122.820 -0.004 0.000 2.555 75 A HA 0.423 4.743 4.320 -0.001 0.000 0.233 75 A C 0.546 178.123 177.584 -0.011 0.000 1.060 75 A CA 0.832 52.866 52.037 -0.004 0.000 0.759 75 A CB 0.288 19.284 19.000 -0.006 0.000 0.995 75 A HN 0.486 nan 8.150 nan 0.000 0.506 76 D N 2.050 122.447 120.400 -0.006 0.000 2.338 76 D HA 0.372 5.012 4.640 -0.001 0.000 0.255 76 D C 1.094 177.375 176.300 -0.032 0.000 1.237 76 D CA 0.617 54.611 54.000 -0.009 0.000 0.883 76 D CB 1.102 41.907 40.800 0.009 0.000 1.087 76 D HN 0.496 nan 8.370 nan 0.000 0.485 77 A N 4.599 127.394 122.820 -0.042 0.000 2.121 77 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 77 A C 1.279 178.821 177.584 -0.071 0.000 1.154 77 A CA 0.749 52.745 52.037 -0.068 0.000 0.679 77 A CB -0.010 18.952 19.000 -0.065 0.000 0.795 77 A HN 0.601 nan 8.150 nan 0.000 0.458 78 N N 0.307 118.986 118.700 -0.035 0.000 2.234 78 N HA 0.056 4.796 4.740 -0.001 0.000 0.227 78 N C -0.087 175.441 175.510 0.031 0.000 1.151 78 N CA 0.523 53.569 53.050 -0.008 0.000 0.865 78 N CB 0.481 38.970 38.487 0.003 0.000 1.066 78 N HN 0.477 nan 8.380 nan 0.000 0.515 79 S N 0.506 116.226 115.700 0.033 0.000 2.568 79 S HA 0.152 4.622 4.470 -0.001 0.000 0.282 79 S C 0.203 174.947 174.600 0.240 0.000 1.338 79 S CA -0.292 57.978 58.200 0.118 0.000 1.045 79 S CB 1.209 64.492 63.200 0.138 0.000 0.873 79 S HN 0.141 nan 8.310 nan 0.000 0.516 80 Q N 1.392 121.308 119.800 0.194 0.000 2.309 80 Q HA 0.412 4.752 4.340 -0.001 0.000 0.264 80 Q C -0.615 175.395 176.000 0.018 0.000 1.008 80 Q CA -0.980 54.908 55.803 0.142 0.000 0.853 80 Q CB 1.398 30.163 28.738 0.046 0.000 1.314 80 Q HN 0.863 nan 8.270 nan 0.000 0.448 81 D N 0.517 120.821 120.400 -0.159 0.000 2.469 81 D HA 0.043 4.682 4.640 -0.001 0.000 0.278 81 D C 0.436 176.662 176.300 -0.123 0.000 1.231 81 D CA -0.494 53.341 54.000 -0.276 0.000 1.075 81 D CB 0.347 40.866 40.800 -0.469 0.000 1.121 81 D HN 0.261 nan 8.370 nan 0.000 0.571 82 N N -1.345 117.303 118.700 -0.088 0.000 2.443 82 N HA -0.103 4.636 4.740 -0.001 0.000 0.184 82 N C 1.315 176.852 175.510 0.046 0.000 1.037 82 N CA 1.582 54.638 53.050 0.009 0.000 0.896 82 N CB -0.473 38.012 38.487 -0.004 0.000 0.959 82 N HN 0.724 nan 8.380 nan 0.000 0.442 83 T N -4.525 109.961 114.554 -0.114 0.000 3.069 83 T HA 0.375 4.725 4.350 -0.001 0.000 0.252 83 T C 1.277 175.577 174.700 -0.667 0.000 1.053 83 T CA 0.430 62.417 62.100 -0.188 0.000 0.964 83 T CB 0.479 69.252 68.868 -0.158 0.000 1.005 83 T HN 0.223 nan 8.240 nan 0.000 0.532 84 G N 1.634 109.971 108.800 -0.772 0.000 2.175 84 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.244 84 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.244 84 G C 0.121 174.762 174.900 -0.433 0.000 0.982 84 G CA -0.386 44.205 45.100 -0.849 0.000 0.641 84 G HN 0.639 nan 8.290 nan 0.000 0.527 85 R N 1.295 121.587 120.500 -0.347 0.000 2.490 85 R HA 0.501 4.841 4.340 -0.001 0.000 0.280 85 R C 1.098 177.518 176.300 0.200 0.000 1.077 85 R CA 0.681 56.628 56.100 -0.254 0.000 1.065 85 R CB 0.578 30.795 30.300 -0.138 0.000 1.003 85 R HN 0.421 nan 8.270 nan 0.000 0.470 86 T N -0.536 114.261 114.554 0.405 0.000 2.923 86 T HA 0.282 4.632 4.350 -0.001 0.000 0.281 86 T C -1.987 172.734 174.700 0.034 0.000 0.995 86 T CA -2.016 60.223 62.100 0.231 0.000 0.985 86 T CB 1.628 70.580 68.868 0.141 0.000 1.114 86 T HN 0.212 nan 8.240 nan 0.000 0.548 87 P HA -0.021 nan 4.420 nan 0.000 0.221 87 P C 1.513 178.773 177.300 -0.067 0.000 1.145 87 P CA 0.239 63.170 63.100 -0.281 0.000 0.795 87 P CB -0.025 31.479 31.700 -0.328 0.000 0.775 88 L N -1.039 120.148 121.223 -0.060 0.000 2.056 88 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 88 L C 2.276 179.145 176.870 -0.002 0.000 1.078 88 L CA 2.003 56.813 54.840 -0.050 0.000 0.749 88 L CB -1.444 40.531 42.059 -0.142 0.000 0.901 88 L HN 0.097 nan 8.230 nan 0.000 0.433 89 H N -0.346 118.735 119.070 0.019 0.000 2.319 89 H HA -0.107 4.449 4.556 -0.001 0.000 0.299 89 H C 2.097 177.431 175.328 0.010 0.000 1.092 89 H CA 1.594 57.651 56.048 0.014 0.000 1.302 89 H CB -0.360 29.402 29.762 0.000 0.000 1.373 89 H HN 0.512 nan 8.280 nan 0.000 0.497 90 A N 1.251 124.167 122.820 0.160 0.000 1.902 90 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 90 A C 2.709 180.313 177.584 0.033 0.000 1.181 90 A CA 1.755 53.840 52.037 0.080 0.000 0.623 90 A CB -0.773 18.292 19.000 0.109 0.000 0.818 90 A HN 0.453 nan 8.150 nan 0.000 0.443 91 A N -0.717 122.135 122.820 0.053 0.000 1.930 91 A HA 0.060 4.380 4.320 -0.001 0.000 0.217 91 A C 2.221 179.825 177.584 0.033 0.000 1.175 91 A CA 1.659 53.733 52.037 0.063 0.000 0.627 91 A CB -0.775 18.307 19.000 0.136 0.000 0.815 91 A HN 0.355 nan 8.150 nan 0.000 0.443 92 V N -0.180 119.758 119.914 0.039 0.000 2.270 92 V HA -0.221 3.899 4.120 -0.001 0.000 0.245 92 V C 3.064 179.118 176.094 -0.066 0.000 1.043 92 V CA 1.909 64.177 62.300 -0.053 0.000 1.014 92 V CB -1.200 30.608 31.823 -0.024 0.000 0.645 92 V HN 0.593 nan 8.190 nan 0.000 0.447 93 A N -0.155 122.645 122.820 -0.034 0.000 1.972 93 A HA -0.062 4.258 4.320 -0.001 0.000 0.219 93 A C 2.197 179.739 177.584 -0.070 0.000 1.169 93 A CA 1.989 53.995 52.037 -0.053 0.000 0.635 93 A CB -0.558 18.416 19.000 -0.044 0.000 0.810 93 A HN 0.606 nan 8.150 nan 0.000 0.446 94 A N -1.646 121.132 122.820 -0.070 0.000 2.275 94 A HA 0.306 4.625 4.320 -0.001 0.000 0.212 94 A C 0.787 178.329 177.584 -0.069 0.000 1.201 94 A CA 0.994 52.981 52.037 -0.084 0.000 0.843 94 A CB -0.198 18.737 19.000 -0.108 0.000 0.873 94 A HN 0.506 nan 8.150 nan 0.000 0.492 95 D N -1.538 118.815 120.400 -0.078 0.000 2.699 95 D HA -0.182 4.457 4.640 -0.001 0.000 0.239 95 D C 0.157 176.420 176.300 -0.061 0.000 1.136 95 D CA 0.906 54.851 54.000 -0.093 0.000 0.668 95 D CB -1.475 39.276 40.800 -0.082 0.000 1.060 95 D HN 0.610 nan 8.370 nan 0.000 0.429 96 A N 1.141 123.941 122.820 -0.034 0.000 3.015 96 A HA 0.427 4.747 4.320 -0.001 0.000 0.293 96 A C 1.470 179.083 177.584 0.049 0.000 1.572 96 A CA 0.060 52.103 52.037 0.011 0.000 1.274 96 A CB 0.193 19.210 19.000 0.028 0.000 1.156 96 A HN 0.313 nan 8.150 nan 0.000 0.562 97 M N 2.190 121.799 119.600 0.016 0.000 2.149 97 M HA -0.071 4.409 4.480 -0.001 0.000 0.261 97 M C 1.842 178.229 176.300 0.146 0.000 1.064 97 M CA 2.300 57.634 55.300 0.058 0.000 1.102 97 M CB -0.764 31.837 32.600 0.001 0.000 1.369 97 M HN 0.562 nan 8.290 nan 0.000 0.408 98 G N -0.994 107.859 108.800 0.087 0.000 2.453 98 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.215 98 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.215 98 G C 1.420 176.366 174.900 0.078 0.000 1.201 98 G CA 1.160 46.304 45.100 0.073 0.000 0.784 98 G HN 0.397 nan 8.290 nan 0.000 0.545 99 V N 0.622 120.583 119.914 0.078 0.000 2.407 99 V HA -0.151 3.969 4.120 -0.001 0.000 0.248 99 V C 2.347 178.483 176.094 0.070 0.000 1.055 99 V CA 1.867 64.202 62.300 0.058 0.000 1.049 99 V CB -0.679 31.177 31.823 0.054 0.000 0.662 99 V HN 0.384 nan 8.190 nan 0.000 0.455 100 F N 1.060 120.991 119.950 -0.032 0.000 2.095 100 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 100 F C 2.572 178.348 175.800 -0.039 0.000 1.104 100 F CA 1.979 59.954 58.000 -0.042 0.000 1.232 100 F CB -0.261 38.715 39.000 -0.041 0.000 0.987 100 F HN 0.105 nan 8.300 nan 0.000 0.475 101 Q N 0.513 120.325 119.800 0.019 0.000 2.119 101 Q HA -0.126 4.214 4.340 -0.001 0.000 0.201 101 Q C 2.514 178.434 176.000 -0.133 0.000 0.972 101 Q CA 1.813 57.558 55.803 -0.096 0.000 0.847 101 Q CB -0.538 28.225 28.738 0.042 0.000 0.903 101 Q HN 0.557 nan 8.270 nan 0.000 0.433 102 I N 0.382 120.906 120.570 -0.076 0.000 2.286 102 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 102 I C 2.140 178.191 176.117 -0.111 0.000 1.115 102 I CA 0.870 62.127 61.300 -0.071 0.000 1.392 102 I CB -0.212 37.767 38.000 -0.035 0.000 1.065 102 I HN 0.118 nan 8.210 nan 0.000 0.418 103 L N -0.496 120.634 121.223 -0.154 0.000 2.109 103 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 103 L C 2.410 179.142 176.870 -0.230 0.000 1.086 103 L CA 0.696 55.430 54.840 -0.176 0.000 0.760 103 L CB -0.331 41.618 42.059 -0.182 0.000 0.910 103 L HN 0.215 nan 8.230 nan 0.000 0.437 104 L N 0.329 121.346 121.223 -0.342 0.000 2.141 104 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 104 L C 2.747 179.500 176.870 -0.195 0.000 1.094 104 L CA 1.561 56.197 54.840 -0.339 0.000 0.763 104 L CB -0.503 41.261 42.059 -0.492 0.000 0.908 104 L HN 0.281 nan 8.230 nan 0.000 0.437 105 R N -0.983 119.425 120.500 -0.153 0.000 2.275 105 R HA -0.041 4.299 4.340 -0.001 0.000 0.199 105 R C 0.602 176.854 176.300 -0.081 0.000 0.989 105 R CA 0.259 56.300 56.100 -0.098 0.000 1.016 105 R CB -0.699 29.556 30.300 -0.074 0.000 0.918 105 R HN 0.235 nan 8.270 nan 0.000 0.473 106 N N 1.282 119.927 118.700 -0.092 0.000 2.411 106 N HA 0.014 4.754 4.740 -0.001 0.000 0.259 106 N C 0.543 176.011 175.510 -0.069 0.000 1.103 106 N CA -0.410 52.596 53.050 -0.072 0.000 0.954 106 N CB 1.351 39.793 38.487 -0.074 0.000 1.085 106 N HN 0.022 nan 8.380 nan 0.000 0.485 107 R N 3.737 124.205 120.500 -0.053 0.000 2.152 107 R HA 0.013 4.353 4.340 -0.001 0.000 0.232 107 R C 1.425 177.699 176.300 -0.044 0.000 1.117 107 R CA 1.714 57.787 56.100 -0.046 0.000 0.981 107 R CB -0.433 29.847 30.300 -0.034 0.000 0.870 107 R HN 0.692 nan 8.270 nan 0.000 0.451 108 A N -0.670 122.125 122.820 -0.042 0.000 2.066 108 A HA 0.041 4.361 4.320 -0.001 0.000 0.218 108 A C 0.663 178.220 177.584 -0.044 0.000 1.157 108 A CA 0.920 52.935 52.037 -0.037 0.000 0.670 108 A CB -0.459 18.522 19.000 -0.031 0.000 0.804 108 A HN 0.308 nan 8.150 nan 0.000 0.453 109 T N 1.957 116.473 114.554 -0.063 0.000 2.867 109 T HA 0.099 4.448 4.350 -0.001 0.000 0.297 109 T C 0.182 174.841 174.700 -0.069 0.000 0.989 109 T CA 0.002 62.056 62.100 -0.077 0.000 1.159 109 T CB 0.056 68.856 68.868 -0.113 0.000 0.928 109 T HN 0.399 nan 8.240 nan 0.000 0.538 110 N N 3.552 122.217 118.700 -0.058 0.000 2.437 110 N HA 0.140 4.880 4.740 -0.001 0.000 0.243 110 N C 0.951 176.420 175.510 -0.068 0.000 1.041 110 N CA -0.484 52.539 53.050 -0.045 0.000 0.940 110 N CB 0.155 38.631 38.487 -0.018 0.000 1.133 110 N HN 0.541 nan 8.380 nan 0.000 0.506 111 L N 2.460 123.641 121.223 -0.070 0.000 2.362 111 L HA -0.029 4.310 4.340 -0.001 0.000 0.219 111 L C 0.503 177.335 176.870 -0.064 0.000 1.134 111 L CA 0.859 55.650 54.840 -0.082 0.000 0.807 111 L CB -0.231 41.787 42.059 -0.068 0.000 0.927 111 L HN 0.548 nan 8.230 nan 0.000 0.447 112 N N 0.129 118.809 118.700 -0.034 0.000 2.279 112 N HA 0.249 4.989 4.740 -0.001 0.000 0.226 112 N C 0.372 175.894 175.510 0.020 0.000 1.126 112 N CA -0.284 52.763 53.050 -0.004 0.000 0.846 112 N CB 0.517 39.011 38.487 0.012 0.000 1.050 112 N HN 0.153 nan 8.380 nan 0.000 0.502 113 A N 1.464 124.287 122.820 0.005 0.000 2.540 113 A HA 0.133 4.453 4.320 -0.001 0.000 0.239 113 A C 0.316 178.040 177.584 0.234 0.000 1.061 113 A CA 0.333 52.429 52.037 0.098 0.000 0.758 113 A CB 0.231 19.291 19.000 0.100 0.000 0.991 113 A HN 0.336 nan 8.150 nan 0.000 0.502 114 R N 2.077 122.689 120.500 0.187 0.000 2.514 114 R HA 0.496 4.836 4.340 -0.001 0.000 0.301 114 R C -0.171 176.130 176.300 0.002 0.000 0.962 114 R CA -0.506 55.677 56.100 0.138 0.000 0.882 114 R CB 1.595 31.947 30.300 0.086 0.000 1.143 114 R HN 0.823 nan 8.270 nan 0.000 0.452 115 M N 1.827 121.342 119.600 -0.141 0.000 2.103 115 M HA 0.071 4.551 4.480 -0.001 0.000 0.291 115 M C 1.144 177.361 176.300 -0.138 0.000 1.216 115 M CA -0.175 54.933 55.300 -0.320 0.000 1.132 115 M CB 0.398 32.787 32.600 -0.351 0.000 1.396 115 M HN 0.615 nan 8.290 nan 0.000 0.479 116 H N 0.633 119.659 119.070 -0.072 0.000 2.489 116 H HA -0.117 4.439 4.556 -0.000 0.000 0.295 116 H C 1.009 176.323 175.328 -0.024 0.000 1.082 116 H CA 1.523 57.549 56.048 -0.038 0.000 1.295 116 H CB -0.551 29.189 29.762 -0.038 0.000 1.380 116 H HN 0.589 nan 8.280 nan 0.000 0.548 117 D N -1.334 119.105 120.400 0.064 0.000 2.325 117 D HA 0.104 4.744 4.640 -0.001 0.000 0.225 117 D C 1.598 177.925 176.300 0.045 0.000 1.096 117 D CA 0.519 54.547 54.000 0.047 0.000 0.844 117 D CB -0.180 40.635 40.800 0.024 0.000 0.925 117 D HN 0.346 nan 8.370 nan 0.000 0.513 118 G N -0.210 108.615 108.800 0.043 0.000 2.176 118 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.253 118 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.253 118 G C 0.444 175.385 174.900 0.067 0.000 0.979 118 G CA 0.340 45.474 45.100 0.057 0.000 0.641 118 G HN 0.455 nan 8.290 nan 0.000 0.530 119 T N 2.375 116.954 114.554 0.041 0.000 2.888 119 T HA 0.475 4.825 4.350 -0.001 0.000 0.301 119 T C 0.965 175.763 174.700 0.164 0.000 1.001 119 T CA 0.892 63.026 62.100 0.057 0.000 1.147 119 T CB 1.149 69.999 68.868 -0.030 0.000 0.931 119 T HN 0.900 nan 8.240 nan 0.000 0.541 120 T N 1.436 116.090 114.554 0.166 0.000 2.936 120 T HA 0.407 4.757 4.350 -0.001 0.000 0.282 120 T C -2.025 172.730 174.700 0.092 0.000 1.003 120 T CA -2.256 59.947 62.100 0.171 0.000 1.005 120 T CB 1.297 70.213 68.868 0.081 0.000 1.097 120 T HN 0.088 nan 8.240 nan 0.000 0.532 121 P HA -0.038 nan 4.420 nan 0.000 0.216 121 P C 1.620 178.917 177.300 -0.006 0.000 1.150 121 P CA 0.305 63.331 63.100 -0.123 0.000 0.837 121 P CB -0.014 31.570 31.700 -0.193 0.000 0.786 122 L N -0.805 120.426 121.223 0.013 0.000 2.056 122 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 122 L C 2.128 179.024 176.870 0.042 0.000 1.078 122 L CA 1.692 56.550 54.840 0.029 0.000 0.749 122 L CB -1.145 40.936 42.059 0.036 0.000 0.901 122 L HN -0.120 nan 8.230 nan 0.000 0.433 123 I N -1.171 119.438 120.570 0.064 0.000 2.226 123 I HA -0.330 3.839 4.170 -0.001 0.000 0.245 123 I C 2.435 178.554 176.117 0.003 0.000 1.100 123 I CA 1.221 62.572 61.300 0.085 0.000 1.374 123 I CB -0.303 37.767 38.000 0.116 0.000 1.057 123 I HN 0.276 nan 8.210 nan 0.000 0.413 124 L N 0.459 121.674 121.223 -0.014 0.000 2.046 124 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 124 L C 2.869 179.708 176.870 -0.052 0.000 1.077 124 L CA 1.504 56.312 54.840 -0.052 0.000 0.747 124 L CB -0.627 41.435 42.059 0.005 0.000 0.896 124 L HN 0.266 nan 8.230 nan 0.000 0.432 125 A N -0.228 122.569 122.820 -0.037 0.000 1.908 125 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 125 A C 2.454 180.016 177.584 -0.037 0.000 1.181 125 A CA 1.878 53.878 52.037 -0.061 0.000 0.627 125 A CB -0.605 18.350 19.000 -0.075 0.000 0.818 125 A HN 0.464 nan 8.150 nan 0.000 0.445 126 A N -0.675 122.146 122.820 0.003 0.000 1.854 126 A HA -0.097 4.222 4.320 -0.001 0.000 0.214 126 A C 2.293 179.908 177.584 0.052 0.000 1.192 126 A CA 1.474 53.536 52.037 0.042 0.000 0.611 126 A CB -0.512 18.548 19.000 0.099 0.000 0.832 126 A HN 0.466 nan 8.150 nan 0.000 0.442 127 R N -0.084 120.433 120.500 0.029 0.000 2.096 127 R HA -0.021 4.319 4.340 -0.001 0.000 0.235 127 R C 1.405 177.678 176.300 -0.045 0.000 1.127 127 R CA 1.409 57.500 56.100 -0.014 0.000 0.968 127 R CB -0.324 29.808 30.300 -0.280 0.000 0.861 127 R HN 0.544 nan 8.270 nan 0.000 0.440 128 L N 0.489 121.673 121.223 -0.065 0.000 2.592 128 L HA 0.227 4.566 4.340 -0.001 0.000 0.227 128 L C 0.858 177.702 176.870 -0.044 0.000 1.127 128 L CA 0.366 55.169 54.840 -0.062 0.000 0.884 128 L CB 0.028 42.040 42.059 -0.077 0.000 1.065 128 L HN 0.200 nan 8.230 nan 0.000 0.457 129 A N 1.098 123.901 122.820 -0.029 0.000 2.739 129 A HA -0.186 4.133 4.320 -0.001 0.000 0.296 129 A C 0.235 177.789 177.584 -0.049 0.000 1.488 129 A CA 0.371 52.392 52.037 -0.027 0.000 0.746 129 A CB -2.188 16.803 19.000 -0.015 0.000 1.047 129 A HN 0.224 nan 8.150 nan 0.000 0.477 130 I N 0.950 121.477 120.570 -0.072 0.000 2.371 130 I HA 0.174 4.343 4.170 -0.001 0.000 0.290 130 I C 0.999 177.049 176.117 -0.111 0.000 1.028 130 I CA -0.182 61.056 61.300 -0.103 0.000 1.345 130 I CB 0.476 38.390 38.000 -0.145 0.000 1.407 130 I HN 0.489 nan 8.210 nan 0.000 0.501 131 E N 3.900 124.040 120.200 -0.100 0.000 2.392 131 E HA 0.299 4.649 4.350 -0.001 0.000 0.264 131 E C 1.151 177.678 176.600 -0.122 0.000 1.024 131 E CA 0.521 56.868 56.400 -0.088 0.000 0.903 131 E CB 0.590 30.252 29.700 -0.064 0.000 0.963 131 E HN 0.877 nan 8.360 nan 0.000 0.432 132 G N 2.873 111.615 108.800 -0.096 0.000 2.412 132 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.252 132 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.252 132 G C 1.011 175.827 174.900 -0.140 0.000 1.038 132 G CA 0.905 45.946 45.100 -0.097 0.000 0.628 132 G HN 0.555 nan 8.290 nan 0.000 0.531 133 M N 0.131 119.579 119.600 -0.254 0.000 2.394 133 M HA 0.074 4.553 4.480 -0.001 0.000 0.264 133 M C 2.559 178.775 176.300 -0.141 0.000 1.073 133 M CA 1.285 56.360 55.300 -0.375 0.000 1.111 133 M CB -0.138 32.050 32.600 -0.686 0.000 1.401 133 M HN 0.219 nan 8.290 nan 0.000 0.448 134 V N 0.631 120.483 119.914 -0.103 0.000 2.270 134 V HA -0.269 3.851 4.120 -0.001 0.000 0.245 134 V C 2.245 178.300 176.094 -0.065 0.000 1.043 134 V CA 2.224 64.490 62.300 -0.057 0.000 1.014 134 V CB -0.721 31.076 31.823 -0.043 0.000 0.645 134 V HN 0.523 nan 8.190 nan 0.000 0.447 135 E N -0.014 120.142 120.200 -0.073 0.000 2.085 135 E HA -0.278 4.072 4.350 -0.001 0.000 0.194 135 E C 1.857 178.412 176.600 -0.075 0.000 0.994 135 E CA 1.677 58.013 56.400 -0.108 0.000 0.801 135 E CB -0.101 29.569 29.700 -0.050 0.000 0.743 135 E HN 0.607 nan 8.360 nan 0.000 0.453 136 D N 0.559 120.967 120.400 0.014 0.000 2.097 136 D HA -0.170 4.470 4.640 -0.001 0.000 0.195 136 D C 2.150 178.516 176.300 0.109 0.000 0.989 136 D CA 0.929 54.998 54.000 0.115 0.000 0.827 136 D CB -0.296 40.706 40.800 0.337 0.000 0.966 136 D HN 0.267 nan 8.370 nan 0.000 0.456 137 L N 0.401 121.710 121.223 0.143 0.000 2.046 137 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 137 L C 2.550 179.417 176.870 -0.006 0.000 1.077 137 L CA 0.648 55.541 54.840 0.087 0.000 0.747 137 L CB -0.251 41.871 42.059 0.104 0.000 0.896 137 L HN 0.018 nan 8.230 nan 0.000 0.432 138 I N -0.657 119.875 120.570 -0.063 0.000 2.179 138 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 138 I C 2.449 178.496 176.117 -0.116 0.000 1.088 138 I CA 1.633 62.858 61.300 -0.125 0.000 1.357 138 I CB -0.502 37.320 38.000 -0.296 0.000 1.051 138 I HN 0.230 nan 8.210 nan 0.000 0.409 139 T N 0.714 115.191 114.554 -0.129 0.000 2.833 139 T HA -0.112 4.238 4.350 -0.001 0.000 0.269 139 T C 1.748 176.432 174.700 -0.027 0.000 1.054 139 T CA 1.298 63.360 62.100 -0.063 0.000 1.135 139 T CB -0.246 68.598 68.868 -0.039 0.000 0.869 139 T HN 0.472 nan 8.240 nan 0.000 0.466 140 A N 0.738 123.540 122.820 -0.029 0.000 2.235 140 A HA 0.206 4.526 4.320 -0.001 0.000 0.208 140 A C 1.013 178.580 177.584 -0.028 0.000 1.172 140 A CA 0.841 52.858 52.037 -0.034 0.000 0.786 140 A CB -0.378 18.589 19.000 -0.056 0.000 0.804 140 A HN 0.459 nan 8.150 nan 0.000 0.479 141 D N -3.328 117.061 120.400 -0.019 0.000 3.051 141 D HA -0.129 4.511 4.640 -0.001 0.000 0.218 141 D C 0.217 176.514 176.300 -0.006 0.000 1.129 141 D CA 0.829 54.825 54.000 -0.006 0.000 0.868 141 D CB -1.678 39.120 40.800 -0.003 0.000 1.100 141 D HN 0.786 nan 8.370 nan 0.000 0.429 142 A N 0.365 123.179 122.820 -0.010 0.000 2.425 142 A HA 0.310 4.629 4.320 -0.001 0.000 0.242 142 A C 0.452 178.042 177.584 0.011 0.000 1.077 142 A CA 0.306 52.341 52.037 -0.004 0.000 0.781 142 A CB 0.417 19.416 19.000 -0.002 0.000 1.020 142 A HN 0.281 nan 8.150 nan 0.000 0.494 143 D N 1.647 122.058 120.400 0.018 0.000 2.368 143 D HA -0.019 4.621 4.640 -0.001 0.000 0.268 143 D C 0.988 177.312 176.300 0.040 0.000 1.298 143 D CA 0.205 54.224 54.000 0.030 0.000 0.938 143 D CB 0.140 40.960 40.800 0.033 0.000 1.101 143 D HN 0.465 nan 8.370 nan 0.000 0.509 144 I N 3.695 124.292 120.570 0.044 0.000 2.493 144 I HA -0.206 3.964 4.170 -0.001 0.000 0.254 144 I C 0.915 177.072 176.117 0.066 0.000 1.160 144 I CA 0.670 62.002 61.300 0.052 0.000 1.445 144 I CB 0.211 38.247 38.000 0.060 0.000 1.086 144 I HN 0.269 nan 8.210 nan 0.000 0.433 145 N N 1.329 120.069 118.700 0.067 0.000 2.238 145 N HA 0.214 4.954 4.740 -0.001 0.000 0.222 145 N C 0.155 175.713 175.510 0.080 0.000 1.133 145 N CA 0.135 53.231 53.050 0.076 0.000 0.854 145 N CB 0.399 38.927 38.487 0.068 0.000 1.041 145 N HN 0.178 nan 8.380 nan 0.000 0.510 146 A N 0.771 123.636 122.820 0.075 0.000 2.483 146 A HA 0.573 4.892 4.320 -0.001 0.000 0.238 146 A C 0.314 177.955 177.584 0.095 0.000 1.070 146 A CA -0.050 52.032 52.037 0.074 0.000 0.770 146 A CB 0.312 19.352 19.000 0.067 0.000 1.008 146 A HN 0.242 nan 8.150 nan 0.000 0.497 147 A N 1.976 124.846 122.820 0.084 0.000 2.454 147 A HA 0.668 4.988 4.320 -0.001 0.000 0.302 147 A C -0.312 177.326 177.584 0.090 0.000 1.079 147 A CA -0.355 51.736 52.037 0.090 0.000 0.731 147 A CB 0.842 19.869 19.000 0.045 0.000 1.299 147 A HN 0.992 nan 8.150 nan 0.000 0.413 148 D N 0.450 120.924 120.400 0.125 0.000 2.380 148 D HA 0.062 4.701 4.640 -0.001 0.000 0.254 148 D C 0.427 176.772 176.300 0.074 0.000 1.288 148 D CA -0.425 53.646 54.000 0.119 0.000 1.008 148 D CB 0.280 41.192 40.800 0.187 0.000 1.099 148 D HN 0.279 nan 8.370 nan 0.000 0.537 149 N N -1.132 117.608 118.700 0.067 0.000 2.519 149 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 149 N C 1.119 176.641 175.510 0.021 0.000 1.062 149 N CA 1.031 54.105 53.050 0.040 0.000 0.910 149 N CB -0.334 38.177 38.487 0.040 0.000 0.958 149 N HN 0.551 nan 8.380 nan 0.000 0.445 150 S N -1.443 114.275 115.700 0.030 0.000 2.577 150 S HA 0.301 4.771 4.470 -0.001 0.000 0.219 150 S C 1.304 175.850 174.600 -0.090 0.000 0.962 150 S CA 0.242 58.431 58.200 -0.018 0.000 0.921 150 S CB 0.146 63.354 63.200 0.014 0.000 0.789 150 S HN 0.338 nan 8.310 nan 0.000 0.497 151 G N 1.181 109.939 108.800 -0.071 0.000 2.143 151 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.248 151 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.248 151 G C -0.202 174.542 174.900 -0.260 0.000 0.991 151 G CA 0.108 45.134 45.100 -0.124 0.000 0.689 151 G HN 0.587 nan 8.290 nan 0.000 0.522 152 K N 1.517 121.780 120.400 -0.228 0.000 2.211 152 K HA 0.520 4.840 4.320 -0.001 0.000 0.275 152 K C 1.025 177.639 176.600 0.022 0.000 1.024 152 K CA 0.133 56.185 56.287 -0.391 0.000 0.887 152 K CB 1.179 33.390 32.500 -0.481 0.000 1.084 152 K HN 0.350 nan 8.250 nan 0.000 0.463 153 T N -1.106 113.578 114.554 0.217 0.000 2.810 153 T HA 0.285 4.635 4.350 -0.001 0.000 0.277 153 T C 1.429 176.315 174.700 0.311 0.000 0.973 153 T CA -0.406 61.864 62.100 0.284 0.000 0.949 153 T CB 1.313 70.353 68.868 0.286 0.000 1.075 153 T HN 0.497 nan 8.240 nan 0.000 0.537 154 A N 0.054 123.016 122.820 0.236 0.000 1.933 154 A HA 0.017 4.336 4.320 -0.001 0.000 0.218 154 A C 2.160 179.861 177.584 0.194 0.000 1.175 154 A CA 1.506 53.678 52.037 0.224 0.000 0.628 154 A CB -1.065 18.016 19.000 0.134 0.000 0.814 154 A HN 0.771 nan 8.150 nan 0.000 0.444 155 L N -0.825 120.471 121.223 0.122 0.000 2.093 155 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 155 L C 2.157 179.031 176.870 0.006 0.000 1.085 155 L CA 2.294 57.156 54.840 0.036 0.000 0.755 155 L CB -0.892 41.145 42.059 -0.037 0.000 0.904 155 L HN 0.540 nan 8.230 nan 0.000 0.435 156 H N -2.179 116.884 119.070 -0.012 0.000 2.319 156 H HA -0.205 4.350 4.556 -0.001 0.000 0.299 156 H C 1.822 177.052 175.328 -0.162 0.000 1.092 156 H CA 2.858 58.826 56.048 -0.133 0.000 1.302 156 H CB -0.392 29.211 29.762 -0.265 0.000 1.373 156 H HN 0.415 nan 8.280 nan 0.000 0.497 157 W N 0.303 121.698 121.300 0.159 0.000 2.388 157 W HA -0.089 4.571 4.660 -0.000 0.000 0.294 157 W C 2.756 179.306 176.519 0.052 0.000 1.212 157 W CA 0.876 58.274 57.345 0.088 0.000 1.271 157 W CB -0.130 29.370 29.460 0.065 0.000 1.126 157 W HN 0.182 nan 8.180 nan 0.000 0.535 158 A N 0.368 123.337 122.820 0.248 0.000 1.902 158 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 158 A C 2.029 179.669 177.584 0.092 0.000 1.181 158 A CA 2.190 54.312 52.037 0.141 0.000 0.623 158 A CB -1.238 17.813 19.000 0.085 0.000 0.818 158 A HN 0.195 nan 8.150 nan 0.000 0.443 159 A N -0.124 122.730 122.820 0.056 0.000 1.902 159 A HA 0.174 4.494 4.320 -0.001 0.000 0.217 159 A C 2.495 180.097 177.584 0.030 0.000 1.181 159 A CA 2.014 54.060 52.037 0.015 0.000 0.623 159 A CB -1.000 17.985 19.000 -0.025 0.000 0.818 159 A HN 1.065 nan 8.150 nan 0.000 0.443 160 A N -0.197 122.655 122.820 0.052 0.000 1.933 160 A HA 0.005 4.325 4.320 -0.001 0.000 0.218 160 A C 1.969 179.623 177.584 0.118 0.000 1.175 160 A CA 1.998 54.074 52.037 0.066 0.000 0.628 160 A CB -0.900 18.118 19.000 0.031 0.000 0.814 160 A HN 1.194 nan 8.150 nan 0.000 0.444 161 V N -4.068 115.938 119.914 0.153 0.000 3.444 161 V HA 0.277 4.397 4.120 -0.001 0.000 0.308 161 V C 0.533 176.667 176.094 0.066 0.000 1.371 161 V CA 0.548 62.919 62.300 0.119 0.000 1.141 161 V CB -1.273 30.632 31.823 0.137 0.000 1.037 161 V HN 0.556 nan 8.190 nan 0.000 0.433 162 N N 1.980 120.709 118.700 0.049 0.000 2.735 162 N HA -0.243 4.497 4.740 -0.001 0.000 0.248 162 N C -0.077 175.448 175.510 0.025 0.000 1.083 162 N CA 0.971 54.036 53.050 0.025 0.000 0.703 162 N CB -1.937 36.561 38.487 0.019 0.000 1.005 162 N HN 0.769 nan 8.380 nan 0.000 0.550 163 N N 0.133 118.854 118.700 0.035 0.000 2.968 163 N HA 0.178 4.918 4.740 -0.001 0.000 0.271 163 N C 0.649 176.166 175.510 0.013 0.000 1.174 163 N CA 0.538 53.603 53.050 0.025 0.000 1.096 163 N CB -0.024 38.486 38.487 0.038 0.000 1.403 163 N HN 0.248 nan 8.380 nan 0.000 0.522 164 T N 0.594 115.150 114.554 0.002 0.000 2.759 164 T HA -0.200 4.149 4.350 -0.001 0.000 0.269 164 T C 1.442 176.135 174.700 -0.012 0.000 1.042 164 T CA 1.302 63.396 62.100 -0.011 0.000 1.140 164 T CB 0.017 68.876 68.868 -0.015 0.000 0.864 164 T HN 0.625 nan 8.240 nan 0.000 0.455 165 E N 1.051 121.247 120.200 -0.007 0.000 2.051 165 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 165 E C 2.392 178.989 176.600 -0.005 0.000 0.991 165 E CA 1.109 57.504 56.400 -0.009 0.000 0.799 165 E CB -0.234 29.460 29.700 -0.010 0.000 0.748 165 E HN 0.499 nan 8.360 nan 0.000 0.449 166 A N 0.518 123.338 122.820 -0.000 0.000 1.930 166 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 166 A C 2.396 179.986 177.584 0.010 0.000 1.175 166 A CA 1.185 53.226 52.037 0.006 0.000 0.627 166 A CB -0.549 18.460 19.000 0.015 0.000 0.815 166 A HN 0.230 nan 8.150 nan 0.000 0.443 167 V N 1.129 121.045 119.914 0.003 0.000 2.287 167 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 167 V C 2.323 178.406 176.094 -0.017 0.000 1.053 167 V CA 2.247 64.542 62.300 -0.008 0.000 1.027 167 V CB -0.877 30.933 31.823 -0.022 0.000 0.646 167 V HN 0.570 nan 8.190 nan 0.000 0.447 168 N N -0.063 118.623 118.700 -0.022 0.000 2.188 168 N HA -0.054 4.685 4.740 -0.001 0.000 0.184 168 N C 1.773 177.275 175.510 -0.013 0.000 1.018 168 N CA 1.472 54.503 53.050 -0.032 0.000 0.858 168 N CB -0.266 38.199 38.487 -0.037 0.000 0.989 168 N HN 0.442 nan 8.380 nan 0.000 0.426 169 I N 0.921 121.503 120.570 0.019 0.000 2.202 169 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 169 I C 2.105 178.298 176.117 0.127 0.000 1.091 169 I CA 0.801 62.153 61.300 0.086 0.000 1.368 169 I CB -0.229 37.808 38.000 0.061 0.000 1.058 169 I HN 0.042 nan 8.210 nan 0.000 0.410 170 L N 0.207 121.465 121.223 0.058 0.000 2.017 170 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 170 L C 2.553 179.443 176.870 0.033 0.000 1.073 170 L CA 1.421 56.293 54.840 0.054 0.000 0.745 170 L CB -0.506 41.572 42.059 0.032 0.000 0.894 170 L HN 0.257 nan 8.230 nan 0.000 0.432 171 L N -1.034 120.185 121.223 -0.007 0.000 2.046 171 L HA -0.272 4.068 4.340 -0.001 0.000 0.208 171 L C 2.659 179.464 176.870 -0.109 0.000 1.077 171 L CA 1.420 56.235 54.840 -0.042 0.000 0.747 171 L CB -0.410 41.613 42.059 -0.060 0.000 0.896 171 L HN 0.369 nan 8.230 nan 0.000 0.432 172 M N -0.921 118.596 119.600 -0.139 0.000 2.149 172 M HA -0.210 4.270 4.480 -0.001 0.000 0.261 172 M C 1.495 177.449 176.300 -0.576 0.000 1.064 172 M CA 1.654 56.773 55.300 -0.301 0.000 1.102 172 M CB -0.149 32.297 32.600 -0.257 0.000 1.369 172 M HN 0.276 nan 8.290 nan 0.000 0.408 173 H N 0.064 118.965 119.070 -0.281 0.000 2.610 173 H HA 0.081 4.637 4.556 -0.001 0.000 0.302 173 H C -0.351 174.848 175.328 -0.215 0.000 1.063 173 H CA 0.203 56.077 56.048 -0.290 0.000 1.159 173 H CB -0.403 29.296 29.762 -0.105 0.000 1.427 173 H HN 0.509 nan 8.280 nan 0.000 0.553 174 H N -1.613 117.480 119.070 0.039 0.000 2.862 174 H HA -0.136 4.419 4.556 -0.000 0.000 0.290 174 H C 0.649 176.001 175.328 0.039 0.000 1.211 174 H CA 0.482 56.547 56.048 0.028 0.000 1.140 174 H CB -1.996 27.780 29.762 0.024 0.000 1.341 174 H HN 0.515 nan 8.280 nan 0.000 0.392 175 A N 0.918 123.801 122.820 0.106 0.000 2.445 175 A HA 0.186 4.505 4.320 -0.001 0.000 0.242 175 A C 1.070 178.691 177.584 0.063 0.000 1.075 175 A CA 0.072 52.157 52.037 0.080 0.000 0.777 175 A CB 0.335 19.367 19.000 0.053 0.000 1.013 175 A HN 0.379 nan 8.150 nan 0.000 0.493 176 N N 0.755 119.487 118.700 0.053 0.000 2.412 176 N HA -0.045 4.695 4.740 -0.001 0.000 0.279 176 N C 1.361 176.873 175.510 0.003 0.000 1.287 176 N CA 0.236 53.308 53.050 0.037 0.000 0.948 176 N CB 0.201 38.712 38.487 0.041 0.000 1.255 176 N HN 0.661 nan 8.380 nan 0.000 0.485 177 R N 1.900 122.401 120.500 0.003 0.000 2.189 177 R HA -0.004 4.336 4.340 -0.001 0.000 0.223 177 R C -0.396 175.877 176.300 -0.046 0.000 1.092 177 R CA 1.186 57.269 56.100 -0.028 0.000 0.989 177 R CB 0.154 30.449 30.300 -0.009 0.000 0.876 177 R HN 0.274 nan 8.270 nan 0.000 0.457 178 D N 1.047 121.436 120.400 -0.017 0.000 2.463 178 D HA 0.209 4.849 4.640 -0.001 0.000 0.224 178 D C -0.225 176.073 176.300 -0.003 0.000 1.174 178 D CA 0.033 54.027 54.000 -0.010 0.000 0.829 178 D CB 0.937 41.747 40.800 0.016 0.000 0.993 178 D HN 0.373 nan 8.370 nan 0.000 0.497 179 A N 0.784 123.595 122.820 -0.015 0.000 2.531 179 A HA 0.138 4.458 4.320 -0.001 0.000 0.236 179 A C 0.413 178.096 177.584 0.166 0.000 1.062 179 A CA 0.278 52.358 52.037 0.072 0.000 0.760 179 A CB 0.439 19.511 19.000 0.120 0.000 0.995 179 A HN 0.093 nan 8.150 nan 0.000 0.501 180 Q N 0.743 120.643 119.800 0.167 0.000 2.337 180 Q HA 0.394 4.734 4.340 -0.001 0.000 0.266 180 Q C -0.875 175.133 176.000 0.012 0.000 1.023 180 Q CA -0.920 54.964 55.803 0.135 0.000 0.829 180 Q CB 1.892 30.646 28.738 0.027 0.000 1.306 180 Q HN 0.896 nan 8.270 nan 0.000 0.449 181 D N 0.383 120.695 120.400 -0.146 0.000 2.469 181 D HA 0.015 4.655 4.640 -0.001 0.000 0.278 181 D C 0.176 176.366 176.300 -0.184 0.000 1.231 181 D CA -0.332 53.495 54.000 -0.289 0.000 1.075 181 D CB 0.468 40.984 40.800 -0.473 0.000 1.121 181 D HN 0.289 nan 8.370 nan 0.000 0.571 182 D N -0.945 119.346 120.400 -0.182 0.000 2.221 182 D HA -0.124 4.516 4.640 -0.001 0.000 0.204 182 D C 0.971 177.142 176.300 -0.214 0.000 0.982 182 D CA 1.144 55.051 54.000 -0.155 0.000 0.857 182 D CB -0.071 40.650 40.800 -0.131 0.000 0.934 182 D HN 0.435 nan 8.370 nan 0.000 0.475 183 K N 0.516 120.739 120.400 -0.294 0.000 2.446 183 K HA 0.014 4.334 4.320 -0.001 0.000 0.203 183 K C -0.372 176.052 176.600 -0.293 0.000 1.027 183 K CA -0.088 55.912 56.287 -0.477 0.000 1.166 183 K CB 0.730 32.864 32.500 -0.611 0.000 0.869 183 K HN -0.140 nan 8.250 nan 0.000 0.504 184 D N 1.423 121.707 120.400 -0.193 0.000 3.012 184 D HA -0.162 4.477 4.640 -0.001 0.000 0.222 184 D C -0.762 175.422 176.300 -0.194 0.000 1.167 184 D CA 1.153 55.070 54.000 -0.137 0.000 0.854 184 D CB -1.073 39.674 40.800 -0.088 0.000 1.107 184 D HN 0.459 nan 8.370 nan 0.000 0.421 185 E N 0.598 120.657 120.200 -0.235 0.000 2.289 185 E HA 0.355 4.705 4.350 -0.001 0.000 0.278 185 E C 0.958 177.608 176.600 0.082 0.000 1.032 185 E CA -0.123 56.126 56.400 -0.253 0.000 0.854 185 E CB 0.894 30.479 29.700 -0.191 0.000 1.046 185 E HN 0.258 nan 8.360 nan 0.000 0.409 186 T N -0.205 114.416 114.554 0.111 0.000 2.862 186 T HA 0.208 4.558 4.350 -0.001 0.000 0.276 186 T C -1.985 172.731 174.700 0.027 0.000 0.974 186 T CA -1.954 60.197 62.100 0.085 0.000 0.966 186 T CB 1.236 70.132 68.868 0.046 0.000 1.072 186 T HN 0.072 nan 8.240 nan 0.000 0.538 187 P HA -0.018 nan 4.420 nan 0.000 0.218 187 P C 1.635 178.912 177.300 -0.037 0.000 1.149 187 P CA 0.261 63.232 63.100 -0.214 0.000 0.817 187 P CB -0.036 31.481 31.700 -0.305 0.000 0.785 188 L N -1.505 119.715 121.223 -0.005 0.000 2.056 188 L HA -0.096 4.244 4.340 -0.001 0.000 0.207 188 L C 2.161 179.070 176.870 0.065 0.000 1.078 188 L CA 1.666 56.518 54.840 0.020 0.000 0.749 188 L CB -1.381 40.696 42.059 0.029 0.000 0.901 188 L HN -0.128 nan 8.230 nan 0.000 0.433 189 F N -0.366 119.576 119.950 -0.013 0.000 2.095 189 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 189 F C 2.073 177.878 175.800 0.007 0.000 1.104 189 F CA 1.868 59.873 58.000 0.008 0.000 1.232 189 F CB -0.181 38.832 39.000 0.021 0.000 0.987 189 F HN 0.038 nan 8.300 nan 0.000 0.475 190 L N -0.264 121.086 121.223 0.211 0.000 2.083 190 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 190 L C 2.786 179.647 176.870 -0.015 0.000 1.083 190 L CA 1.077 55.970 54.840 0.089 0.000 0.752 190 L CB -1.263 40.831 42.059 0.060 0.000 0.899 190 L HN 0.249 nan 8.230 nan 0.000 0.433 191 A N 0.121 122.927 122.820 -0.024 0.000 1.933 191 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 191 A C 2.525 180.066 177.584 -0.071 0.000 1.175 191 A CA 1.703 53.713 52.037 -0.044 0.000 0.628 191 A CB -0.548 18.423 19.000 -0.048 0.000 0.814 191 A HN 0.404 nan 8.150 nan 0.000 0.444 192 A N -0.434 122.327 122.820 -0.098 0.000 1.897 192 A HA -0.103 4.217 4.320 -0.001 0.000 0.215 192 A C 2.253 179.812 177.584 -0.041 0.000 1.181 192 A CA 1.540 53.518 52.037 -0.098 0.000 0.620 192 A CB -0.455 18.438 19.000 -0.179 0.000 0.821 192 A HN 0.534 nan 8.150 nan 0.000 0.443 193 R N -0.370 120.025 120.500 -0.176 0.000 2.092 193 R HA -0.096 4.243 4.340 -0.001 0.000 0.231 193 R C 0.761 177.107 176.300 0.076 0.000 1.119 193 R CA 1.506 57.540 56.100 -0.110 0.000 0.970 193 R CB -0.030 30.166 30.300 -0.173 0.000 0.864 193 R HN 0.364 nan 8.270 nan 0.000 0.440 194 E N -0.555 119.661 120.200 0.027 0.000 2.463 194 E HA 0.112 4.462 4.350 -0.001 0.000 0.193 194 E C 0.300 176.855 176.600 -0.075 0.000 1.041 194 E CA 0.581 57.001 56.400 0.034 0.000 0.879 194 E CB 0.862 30.580 29.700 0.029 0.000 0.997 194 E HN 0.529 nan 8.360 nan 0.000 0.478 195 G N 1.910 110.532 108.800 -0.297 0.000 2.353 195 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.294 195 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.294 195 G C -0.068 174.694 174.900 -0.230 0.000 1.077 195 G CA 0.468 45.207 45.100 -0.602 0.000 1.098 195 G HN 0.116 nan 8.290 nan 0.000 0.511 196 S N -0.136 115.486 115.700 -0.130 0.000 2.426 196 S HA 0.389 4.858 4.470 -0.001 0.000 0.236 196 S C 0.794 175.387 174.600 -0.013 0.000 1.368 196 S CA -0.281 57.893 58.200 -0.043 0.000 1.154 196 S CB 0.703 63.885 63.200 -0.030 0.000 1.037 196 S HN 0.532 nan 8.310 nan 0.000 0.481 197 Y N 3.554 123.797 120.300 -0.096 0.000 2.070 197 Y HA -0.259 4.290 4.550 -0.001 0.000 0.280 197 Y C 1.921 177.794 175.900 -0.045 0.000 1.148 197 Y CA 2.058 60.117 58.100 -0.069 0.000 1.125 197 Y CB -0.020 38.404 38.460 -0.060 0.000 0.975 197 Y HN 0.470 nan 8.280 nan 0.000 0.492 198 E N 0.421 120.615 120.200 -0.010 0.000 2.118 198 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 198 E C 2.265 178.782 176.600 -0.139 0.000 0.992 198 E CA 1.458 57.797 56.400 -0.102 0.000 0.804 198 E CB -0.520 29.197 29.700 0.028 0.000 0.741 198 E HN 0.588 nan 8.360 nan 0.000 0.458 199 A N 0.191 122.958 122.820 -0.088 0.000 1.929 199 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 199 A C 2.284 179.803 177.584 -0.108 0.000 1.176 199 A CA 1.493 53.484 52.037 -0.077 0.000 0.628 199 A CB -0.418 18.558 19.000 -0.041 0.000 0.816 199 A HN 0.176 nan 8.150 nan 0.000 0.444 200 S N -0.352 115.264 115.700 -0.141 0.000 2.368 200 S HA -0.145 4.325 4.470 -0.001 0.000 0.225 200 S C 1.990 176.485 174.600 -0.174 0.000 1.030 200 S CA 1.585 59.701 58.200 -0.141 0.000 0.999 200 S CB -0.214 62.898 63.200 -0.147 0.000 0.844 200 S HN 0.615 nan 8.310 nan 0.000 0.459 201 K N 1.001 121.232 120.400 -0.281 0.000 2.057 201 K HA -0.031 4.288 4.320 -0.001 0.000 0.207 201 K C 2.316 178.821 176.600 -0.160 0.000 1.049 201 K CA 1.092 57.221 56.287 -0.263 0.000 0.931 201 K CB -0.279 31.984 32.500 -0.395 0.000 0.714 201 K HN 0.326 nan 8.250 nan 0.000 0.440 202 A N 1.018 123.753 122.820 -0.142 0.000 1.898 202 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 202 A C 2.057 179.580 177.584 -0.102 0.000 1.181 202 A CA 1.194 53.166 52.037 -0.110 0.000 0.620 202 A CB -0.535 18.411 19.000 -0.089 0.000 0.819 202 A HN 0.207 nan 8.150 nan 0.000 0.442 203 L N -0.657 120.514 121.223 -0.087 0.000 2.056 203 L HA -0.157 4.183 4.340 -0.001 0.000 0.207 203 L C 2.571 179.413 176.870 -0.046 0.000 1.078 203 L CA 1.023 55.824 54.840 -0.066 0.000 0.749 203 L CB -0.481 41.547 42.059 -0.053 0.000 0.901 203 L HN 0.368 nan 8.230 nan 0.000 0.433 204 L N -0.558 120.641 121.223 -0.041 0.000 2.046 204 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 204 L C 2.077 178.961 176.870 0.024 0.000 1.077 204 L CA 1.017 55.864 54.840 0.011 0.000 0.747 204 L CB -0.620 41.435 42.059 -0.007 0.000 0.896 204 L HN 0.275 nan 8.230 nan 0.000 0.432 205 D N -0.225 120.137 120.400 -0.063 0.000 2.263 205 D HA -0.132 4.507 4.640 -0.001 0.000 0.208 205 D C 1.428 177.497 176.300 -0.385 0.000 0.971 205 D CA 0.898 54.820 54.000 -0.130 0.000 0.867 205 D CB -0.194 40.531 40.800 -0.125 0.000 0.929 205 D HN 0.280 nan 8.370 nan 0.000 0.492 206 N N -0.054 118.458 118.700 -0.314 0.000 2.276 206 N HA 0.042 4.782 4.740 -0.001 0.000 0.212 206 N C -0.245 175.085 175.510 -0.300 0.000 1.127 206 N CA -0.133 52.660 53.050 -0.429 0.000 0.834 206 N CB 0.316 38.676 38.487 -0.212 0.000 1.014 206 N HN 0.207 nan 8.380 nan 0.000 0.491 207 F N -0.415 119.529 119.950 -0.010 0.000 3.080 207 F HA -0.274 4.253 4.527 -0.000 0.000 0.292 207 F C 0.681 176.479 175.800 -0.003 0.000 0.891 207 F CA -0.500 57.498 58.000 -0.003 0.000 1.086 207 F CB -2.038 36.963 39.000 0.002 0.000 1.095 207 F HN -0.000 nan 8.300 nan 0.000 0.633 208 A N 0.920 123.819 122.820 0.132 0.000 2.498 208 A HA 0.181 4.501 4.320 -0.001 0.000 0.239 208 A C 0.648 178.282 177.584 0.083 0.000 1.068 208 A CA -0.123 51.958 52.037 0.074 0.000 0.766 208 A CB 0.222 19.237 19.000 0.026 0.000 1.003 208 A HN 0.385 nan 8.150 nan 0.000 0.497 209 N N 1.535 120.274 118.700 0.065 0.000 2.416 209 N HA -0.016 4.724 4.740 -0.001 0.000 0.265 209 N C 1.252 176.795 175.510 0.056 0.000 1.195 209 N CA -0.119 52.964 53.050 0.056 0.000 0.943 209 N CB 0.520 39.034 38.487 0.045 0.000 1.115 209 N HN 0.694 nan 8.380 nan 0.000 0.481 210 R N 2.684 123.217 120.500 0.056 0.000 2.313 210 R HA 0.068 4.407 4.340 -0.001 0.000 0.199 210 R C 0.104 176.442 176.300 0.063 0.000 0.958 210 R CA 0.599 56.735 56.100 0.059 0.000 1.047 210 R CB 0.082 30.410 30.300 0.048 0.000 0.955 210 R HN 0.523 nan 8.270 nan 0.000 0.481 211 E N 1.056 121.288 120.200 0.053 0.000 2.474 211 E HA 0.213 4.563 4.350 -0.001 0.000 0.195 211 E C 0.036 176.666 176.600 0.049 0.000 1.039 211 E CA -0.157 56.273 56.400 0.049 0.000 0.881 211 E CB 0.352 30.074 29.700 0.036 0.000 0.970 211 E HN 0.300 nan 8.360 nan 0.000 0.486 212 I N 2.889 123.492 120.570 0.054 0.000 2.379 212 I HA 0.006 4.176 4.170 -0.001 0.000 0.290 212 I C 0.864 177.010 176.117 0.049 0.000 1.063 212 I CA -0.112 61.212 61.300 0.040 0.000 1.351 212 I CB 0.702 38.722 38.000 0.034 0.000 1.410 212 I HN -0.032 nan 8.210 nan 0.000 0.505 213 T N 1.439 116.006 114.554 0.021 0.000 2.927 213 T HA 0.341 4.691 4.350 -0.001 0.000 0.281 213 T C -0.113 174.520 174.700 -0.112 0.000 0.998 213 T CA -1.024 61.078 62.100 0.002 0.000 1.019 213 T CB 1.718 70.596 68.868 0.016 0.000 1.061 213 T HN 0.569 nan 8.240 nan 0.000 0.518 214 D N -0.702 119.552 120.400 -0.243 0.000 2.440 214 D HA 0.051 4.691 4.640 -0.001 0.000 0.269 214 D C 1.336 177.599 176.300 -0.062 0.000 1.249 214 D CA -0.227 53.582 54.000 -0.320 0.000 1.055 214 D CB -0.345 40.066 40.800 -0.649 0.000 1.104 214 D HN 0.947 nan 8.370 nan 0.000 0.561 215 H N -2.446 116.511 119.070 -0.187 0.000 2.518 215 H HA 0.014 4.569 4.556 -0.001 0.000 0.289 215 H C 0.964 176.252 175.328 -0.067 0.000 1.051 215 H CA 0.675 56.660 56.048 -0.104 0.000 1.280 215 H CB -0.086 29.623 29.762 -0.088 0.000 1.380 215 H HN 0.044 nan 8.280 nan 0.000 0.566 216 M N 1.357 120.740 119.600 -0.361 0.000 2.549 216 M HA 0.091 4.570 4.480 -0.001 0.000 0.273 216 M C -0.135 176.095 176.300 -0.116 0.000 1.213 216 M CA -0.001 55.118 55.300 -0.301 0.000 0.976 216 M CB 0.161 32.546 32.600 -0.358 0.000 1.457 216 M HN 0.288 nan 8.290 nan 0.000 0.485 217 D N 1.290 121.648 120.400 -0.071 0.000 2.911 217 D HA -0.183 4.457 4.640 -0.001 0.000 0.227 217 D C 0.096 176.407 176.300 0.018 0.000 1.164 217 D CA 0.767 54.754 54.000 -0.022 0.000 0.782 217 D CB -0.711 40.078 40.800 -0.019 0.000 1.094 217 D HN 0.462 nan 8.370 nan 0.000 0.425 218 R N 0.035 120.565 120.500 0.049 0.000 2.297 218 R HA 0.559 4.899 4.340 -0.001 0.000 0.308 218 R C 0.767 177.221 176.300 0.256 0.000 1.029 218 R CA -0.593 55.599 56.100 0.153 0.000 0.929 218 R CB 1.324 31.767 30.300 0.239 0.000 1.046 218 R HN 0.045 nan 8.270 nan 0.000 0.461 219 L N 4.123 125.468 121.223 0.203 0.000 2.439 219 L HA 0.231 4.571 4.340 -0.001 0.000 0.259 219 L C -1.394 175.617 176.870 0.235 0.000 1.129 219 L CA -1.946 53.017 54.840 0.207 0.000 0.803 219 L CB 0.862 42.985 42.059 0.106 0.000 1.161 219 L HN 0.313 nan 8.230 nan 0.000 0.462 220 P HA -0.152 nan 4.420 nan 0.000 0.218 220 P C 1.374 178.625 177.300 -0.080 0.000 1.148 220 P CA 1.127 64.223 63.100 -0.008 0.000 0.822 220 P CB 0.057 31.790 31.700 0.055 0.000 0.784 221 R N -0.115 120.383 120.500 -0.003 0.000 2.092 221 R HA -0.139 4.201 4.340 -0.001 0.000 0.231 221 R C 1.481 177.768 176.300 -0.022 0.000 1.119 221 R CA 1.681 57.776 56.100 -0.010 0.000 0.970 221 R CB -0.552 29.756 30.300 0.013 0.000 0.864 221 R HN 0.100 nan 8.270 nan 0.000 0.440 222 D N 0.010 120.410 120.400 -0.001 0.000 2.084 222 D HA -0.160 4.480 4.640 -0.001 0.000 0.194 222 D C 1.819 178.088 176.300 -0.051 0.000 0.990 222 D CA 1.152 55.152 54.000 -0.000 0.000 0.826 222 D CB -0.439 40.391 40.800 0.051 0.000 0.971 222 D HN 0.100 nan 8.370 nan 0.000 0.453 223 V N 0.862 120.708 119.914 -0.115 0.000 2.515 223 V HA -0.185 3.935 4.120 -0.001 0.000 0.250 223 V C 2.173 178.139 176.094 -0.213 0.000 1.058 223 V CA 2.032 64.209 62.300 -0.206 0.000 1.064 223 V CB -0.418 31.093 31.823 -0.520 0.000 0.675 223 V HN 0.181 nan 8.190 nan 0.000 0.461 224 A N -1.065 121.649 122.820 -0.176 0.000 1.898 224 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 224 A C 2.554 180.040 177.584 -0.163 0.000 1.181 224 A CA 2.205 54.176 52.037 -0.110 0.000 0.620 224 A CB -0.974 18.010 19.000 -0.026 0.000 0.819 224 A HN 0.569 nan 8.150 nan 0.000 0.442 225 S N -0.688 114.949 115.700 -0.105 0.000 2.356 225 S HA -0.221 4.249 4.470 -0.001 0.000 0.223 225 S C 2.038 176.565 174.600 -0.122 0.000 1.032 225 S CA 1.702 59.853 58.200 -0.081 0.000 1.005 225 S CB -0.369 62.817 63.200 -0.023 0.000 0.867 225 S HN 0.656 nan 8.310 nan 0.000 0.449 226 E N 0.238 120.367 120.200 -0.119 0.000 2.118 226 E HA -0.120 4.230 4.350 -0.001 0.000 0.195 226 E C 1.734 178.222 176.600 -0.186 0.000 0.992 226 E CA 0.836 57.168 56.400 -0.114 0.000 0.804 226 E CB 0.001 29.652 29.700 -0.082 0.000 0.741 226 E HN 0.444 nan 8.360 nan 0.000 0.458 227 R N -0.046 120.260 120.500 -0.323 0.000 2.356 227 R HA 0.160 4.500 4.340 -0.001 0.000 0.234 227 R C 0.476 176.400 176.300 -0.626 0.000 0.929 227 R CA 0.100 55.897 56.100 -0.505 0.000 1.084 227 R CB 0.095 29.949 30.300 -0.744 0.000 1.105 227 R HN 0.211 nan 8.270 nan 0.000 0.515 228 L N 0.995 121.944 121.223 -0.456 0.000 4.040 228 L HA -0.223 4.116 4.340 -0.001 0.000 0.410 228 L C -0.594 175.851 176.870 -0.708 0.000 1.187 228 L CA 0.414 54.909 54.840 -0.576 0.000 0.956 228 L CB -1.809 40.059 42.059 -0.318 0.000 2.022 228 L HN 0.414 nan 8.230 nan 0.000 0.897 229 H N 0.330 119.162 119.070 -0.397 0.000 2.855 229 H HA 0.200 4.756 4.556 -0.000 0.000 0.238 229 H C 1.596 176.803 175.328 -0.202 0.000 1.847 229 H CA -0.301 55.595 56.048 -0.253 0.000 1.368 229 H CB -0.002 29.683 29.762 -0.129 0.000 1.758 229 H HN 0.269 nan 8.280 nan 0.000 0.546 230 H N 0.994 120.125 119.070 0.103 0.000 2.390 230 H HA -0.145 4.411 4.556 -0.001 0.000 0.298 230 H C 1.482 176.848 175.328 0.064 0.000 1.106 230 H CA 1.542 57.624 56.048 0.057 0.000 1.297 230 H CB 0.195 29.976 29.762 0.030 0.000 1.375 230 H HN 0.607 nan 8.280 nan 0.000 0.509 231 D N 1.048 121.552 120.400 0.172 0.000 2.117 231 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 231 D C 2.166 178.589 176.300 0.204 0.000 0.987 231 D CA 0.747 54.841 54.000 0.156 0.000 0.829 231 D CB -0.666 40.177 40.800 0.073 0.000 0.961 231 D HN 0.380 nan 8.370 nan 0.000 0.460 232 I N 0.497 121.166 120.570 0.166 0.000 2.439 232 I HA -0.168 4.002 4.170 -0.001 0.000 0.251 232 I C 2.571 178.729 176.117 0.067 0.000 1.139 232 I CA 0.281 61.646 61.300 0.108 0.000 1.438 232 I CB 0.031 38.070 38.000 0.065 0.000 1.085 232 I HN -0.108 nan 8.210 nan 0.000 0.427 233 V N 1.056 121.015 119.914 0.075 0.000 2.343 233 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 233 V C 2.579 178.701 176.094 0.047 0.000 1.051 233 V CA 1.828 64.160 62.300 0.053 0.000 1.036 233 V CB -0.701 31.164 31.823 0.071 0.000 0.654 233 V HN 0.378 nan 8.190 nan 0.000 0.451 234 R N -0.541 120.001 120.500 0.070 0.000 2.096 234 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 234 R C 2.290 178.611 176.300 0.034 0.000 1.127 234 R CA 1.322 57.453 56.100 0.052 0.000 0.968 234 R CB -0.387 29.957 30.300 0.074 0.000 0.861 234 R HN 0.427 nan 8.270 nan 0.000 0.440 235 L N 0.550 121.803 121.223 0.050 0.000 2.046 235 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 235 L C 2.255 179.121 176.870 -0.008 0.000 1.077 235 L CA 1.173 56.021 54.840 0.014 0.000 0.747 235 L CB -0.354 41.692 42.059 -0.021 0.000 0.896 235 L HN 0.207 nan 8.230 nan 0.000 0.432 236 L N -0.641 120.580 121.223 -0.003 0.000 2.362 236 L HA -0.169 4.170 4.340 -0.001 0.000 0.219 236 L C 1.523 178.377 176.870 -0.027 0.000 1.134 236 L CA 0.640 55.476 54.840 -0.007 0.000 0.807 236 L CB -0.399 41.661 42.059 0.001 0.000 0.927 236 L HN 0.257 nan 8.230 nan 0.000 0.447 237 D N -0.434 119.939 120.400 -0.045 0.000 2.350 237 D HA 0.019 4.658 4.640 -0.001 0.000 0.213 237 D C 0.509 176.683 176.300 -0.210 0.000 1.031 237 D CA 0.268 54.207 54.000 -0.102 0.000 0.861 237 D CB 0.214 40.969 40.800 -0.075 0.000 0.926 237 D HN 0.368 nan 8.370 nan 0.000 0.520 238 E N 0.857 120.976 120.200 -0.135 0.000 2.360 238 E HA 0.040 4.389 4.350 -0.001 0.000 0.269 238 E C 0.369 176.885 176.600 -0.140 0.000 1.022 238 E CA -0.059 56.257 56.400 -0.140 0.000 0.887 238 E CB 0.863 30.543 29.700 -0.034 0.000 0.990 238 E HN 0.198 nan 8.360 nan 0.000 0.426 239 H N 0.000 119.081 119.070 0.018 0.000 2.539 239 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 239 H CA 0.000 56.054 56.048 0.010 0.000 1.023 239 H CB 0.000 29.764 29.762 0.003 0.000 1.292 239 H HN 0.000 nan 8.280 nan 0.000 0.496