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_A DATA FIRST_RESID 29 DATA SEQUENCE TAQVISDLLA QGAELNATMD KTGETSLHLA ARFARADAAK RLLDAGADAN DATA SEQUENCE SQDNTGRTPL HAAVAADAMG VFQILLRNRA TNLNARMHDG TTPLILAARL DATA SEQUENCE AIEGMVEDLI TADADINAAD NSGKTALHWA AAVNNTEAVN ILLMHHANRD DATA SEQUENCE AQDDKDETPL FLAAREGSYE ASKALLDNFA NREITDHMDR LPRDVASERL DATA SEQUENCE HHDIVRLLD 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.700 174.700 -0.001 0.000 1.109 29 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 29 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 30 A N 1.141 123.960 122.820 -0.001 0.000 1.933 30 A HA 0.006 4.326 4.320 0.000 0.000 0.218 30 A C 2.097 179.680 177.584 -0.001 0.000 1.175 30 A CA 2.449 54.486 52.037 -0.001 0.000 0.628 30 A CB -0.828 18.172 19.000 -0.001 0.000 0.814 30 A HN 0.556 nan 8.150 nan 0.000 0.444 31 Q N 0.059 119.859 119.800 -0.001 0.000 2.084 31 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 31 Q C 1.869 177.868 176.000 -0.002 0.000 0.978 31 Q CA 2.235 58.037 55.803 -0.002 0.000 0.844 31 Q CB -0.604 28.133 28.738 -0.002 0.000 0.898 31 Q HN 0.351 nan 8.270 nan 0.000 0.426 32 V N 0.405 120.318 119.914 -0.001 0.000 2.295 32 V HA -0.250 3.870 4.120 0.000 0.000 0.246 32 V C 2.290 178.384 176.094 -0.001 0.000 1.049 32 V CA 1.924 64.224 62.300 -0.001 0.000 1.024 32 V CB -0.602 31.221 31.823 -0.001 0.000 0.648 32 V HN 0.374 nan 8.190 nan 0.000 0.447 33 I N 1.188 121.758 120.570 -0.000 0.000 2.179 33 I HA -0.231 3.939 4.170 0.000 0.000 0.242 33 I C 2.773 178.890 176.117 0.000 0.000 1.088 33 I CA 1.832 63.132 61.300 0.000 0.000 1.357 33 I CB -0.624 37.376 38.000 0.000 0.000 1.051 33 I HN 0.486 nan 8.210 nan 0.000 0.409 34 S N 0.361 116.060 115.700 -0.001 0.000 2.383 34 S HA -0.237 4.233 4.470 0.000 0.000 0.229 34 S C 1.672 176.271 174.600 -0.002 0.000 1.030 34 S CA 1.551 59.751 58.200 -0.001 0.000 1.002 34 S CB -0.539 62.660 63.200 -0.002 0.000 0.829 34 S HN 0.390 nan 8.310 nan 0.000 0.467 35 D N 1.760 122.159 120.400 -0.002 0.000 2.117 35 D HA 0.032 4.672 4.640 0.000 0.000 0.198 35 D C 2.066 178.364 176.300 -0.003 0.000 0.982 35 D CA 1.048 55.046 54.000 -0.003 0.000 0.828 35 D CB -0.370 40.428 40.800 -0.003 0.000 0.967 35 D HN 0.382 nan 8.370 nan 0.000 0.464 36 L N 0.471 121.693 121.223 -0.001 0.000 2.012 36 L HA -0.168 4.172 4.340 0.000 0.000 0.210 36 L C 2.631 179.502 176.870 0.002 0.000 1.073 36 L CA 0.773 55.613 54.840 0.001 0.000 0.748 36 L CB -0.366 41.695 42.059 0.003 0.000 0.891 36 L HN 0.032 nan 8.230 nan 0.000 0.431 37 L N -0.759 120.465 121.223 0.001 0.000 2.093 37 L HA -0.172 4.168 4.340 0.000 0.000 0.208 37 L C 2.834 179.704 176.870 -0.001 0.000 1.085 37 L CA 1.047 55.888 54.840 0.002 0.000 0.755 37 L CB -0.679 41.381 42.059 0.001 0.000 0.904 37 L HN 0.240 nan 8.230 nan 0.000 0.435 38 A N -0.717 122.101 122.820 -0.003 0.000 1.873 38 A HA -0.243 4.078 4.320 0.000 0.000 0.215 38 A C 2.263 179.843 177.584 -0.008 0.000 1.186 38 A CA 1.821 53.855 52.037 -0.005 0.000 0.616 38 A CB -0.751 18.246 19.000 -0.006 0.000 0.823 38 A HN 0.323 nan 8.150 nan 0.000 0.442 39 Q N -0.516 119.279 119.800 -0.008 0.000 2.124 39 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 39 Q C 2.213 178.207 176.000 -0.009 0.000 0.977 39 Q CA 1.898 57.694 55.803 -0.012 0.000 0.850 39 Q CB -1.266 27.465 28.738 -0.012 0.000 0.901 39 Q HN 0.828 nan 8.270 nan 0.000 0.429 40 G N -0.250 108.548 108.800 -0.002 0.000 2.418 40 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 40 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 40 G C 1.602 176.502 174.900 0.001 0.000 1.158 40 G CA 1.096 46.198 45.100 0.003 0.000 0.771 40 G HN 0.718 nan 8.290 nan 0.000 0.545 41 A N 0.967 123.786 122.820 -0.002 0.000 1.898 41 A HA 0.007 4.328 4.320 0.000 0.000 0.216 41 A C 2.151 179.731 177.584 -0.007 0.000 1.181 41 A CA 1.812 53.847 52.037 -0.003 0.000 0.620 41 A CB -0.351 18.647 19.000 -0.003 0.000 0.819 41 A HN 0.462 nan 8.150 nan 0.000 0.442 42 E N -0.320 119.873 120.200 -0.012 0.000 2.268 42 E HA -0.054 4.296 4.350 0.000 0.000 0.195 42 E C 1.440 178.026 176.600 -0.023 0.000 0.995 42 E CA 0.798 57.187 56.400 -0.019 0.000 0.836 42 E CB -0.170 29.515 29.700 -0.025 0.000 0.763 42 E HN 0.620 nan 8.360 nan 0.000 0.491 43 L N 0.782 121.994 121.223 -0.019 0.000 2.585 43 L HA 0.064 4.404 4.340 0.000 0.000 0.226 43 L C 1.625 178.493 176.870 -0.002 0.000 1.113 43 L CA -0.175 54.655 54.840 -0.017 0.000 0.876 43 L CB -0.060 41.990 42.059 -0.015 0.000 1.072 43 L HN 0.047 nan 8.230 nan 0.000 0.468 44 N N 1.198 119.898 118.700 0.000 0.000 2.205 44 N HA -0.175 4.565 4.740 0.000 0.000 0.186 44 N C 1.952 177.465 175.510 0.004 0.000 1.015 44 N CA 1.449 54.502 53.050 0.005 0.000 0.862 44 N CB -0.046 38.443 38.487 0.004 0.000 0.986 44 N HN 0.338 nan 8.380 nan 0.000 0.429 45 A N 0.626 123.446 122.820 0.000 0.000 1.883 45 A HA -0.169 4.151 4.320 0.000 0.000 0.217 45 A C 2.426 180.014 177.584 0.006 0.000 1.186 45 A CA 2.220 54.258 52.037 0.001 0.000 0.624 45 A CB -1.153 17.846 19.000 -0.002 0.000 0.822 45 A HN 0.315 nan 8.150 nan 0.000 0.444 46 T N 0.237 114.796 114.554 0.009 0.000 2.708 46 T HA -0.142 4.208 4.350 0.000 0.000 0.266 46 T C 1.957 176.670 174.700 0.022 0.000 1.037 46 T CA 1.817 63.930 62.100 0.022 0.000 1.146 46 T CB -0.347 68.541 68.868 0.033 0.000 0.865 46 T HN 0.451 nan 8.240 nan 0.000 0.435 47 M N 1.151 120.763 119.600 0.019 0.000 2.213 47 M HA -0.090 4.390 4.480 0.000 0.000 0.263 47 M C 1.736 178.035 176.300 -0.001 0.000 1.062 47 M CA 1.198 56.505 55.300 0.011 0.000 1.105 47 M CB -0.482 32.130 32.600 0.019 0.000 1.385 47 M HN 0.083 nan 8.290 nan 0.000 0.417 48 D N 0.183 120.585 120.400 0.003 0.000 2.264 48 D HA -0.086 4.555 4.640 0.000 0.000 0.208 48 D C 2.026 178.324 176.300 -0.002 0.000 0.966 48 D CA 0.915 54.915 54.000 0.000 0.000 0.864 48 D CB 0.034 40.835 40.800 0.002 0.000 0.933 48 D HN 0.226 nan 8.370 nan 0.000 0.499 49 K N -0.602 119.797 120.400 -0.001 0.000 2.284 49 K HA 0.031 4.351 4.320 0.000 0.000 0.198 49 K C 2.187 178.781 176.600 -0.009 0.000 1.048 49 K CA 1.053 57.339 56.287 -0.002 0.000 0.987 49 K CB 0.046 32.548 32.500 0.004 0.000 0.800 49 K HN 0.469 nan 8.250 nan 0.000 0.486 50 T N -4.136 110.408 114.554 -0.017 0.000 2.990 50 T HA 0.286 4.636 4.350 0.000 0.000 0.250 50 T C 1.614 176.271 174.700 -0.073 0.000 1.041 50 T CA 0.779 62.855 62.100 -0.040 0.000 1.010 50 T CB 0.670 69.515 68.868 -0.038 0.000 1.003 50 T HN 0.474 nan 8.240 nan 0.000 0.499 51 G N 1.489 110.252 108.800 -0.060 0.000 2.162 51 G HA2 -0.241 3.720 3.960 0.000 0.000 0.260 51 G HA3 -0.241 3.720 3.960 0.000 0.000 0.260 51 G C -0.192 174.620 174.900 -0.147 0.000 0.976 51 G CA 0.251 45.308 45.100 -0.072 0.000 0.655 51 G HN 0.678 nan 8.290 nan 0.000 0.533 52 E N 0.593 120.685 120.200 -0.180 0.000 2.371 52 E HA 0.525 4.875 4.350 0.000 0.000 0.257 52 E C 1.010 177.605 176.600 -0.009 0.000 1.134 52 E CA 0.319 56.541 56.400 -0.296 0.000 0.919 52 E CB 0.645 30.246 29.700 -0.164 0.000 1.025 52 E HN 0.432 nan 8.360 nan 0.000 0.438 53 T N -2.239 112.468 114.554 0.256 0.000 2.937 53 T HA 0.213 4.563 4.350 0.000 0.000 0.283 53 T C 1.013 175.831 174.700 0.197 0.000 1.012 53 T CA -0.784 61.458 62.100 0.236 0.000 0.997 53 T CB 1.486 70.513 68.868 0.265 0.000 1.136 53 T HN 0.227 nan 8.240 nan 0.000 0.551 54 S N 0.048 115.816 115.700 0.114 0.000 2.387 54 S HA -0.105 4.365 4.470 0.000 0.000 0.230 54 S C 1.818 176.472 174.600 0.089 0.000 1.035 54 S CA 1.132 59.383 58.200 0.085 0.000 1.014 54 S CB -0.663 62.566 63.200 0.049 0.000 0.836 54 S HN 0.606 nan 8.310 nan 0.000 0.466 55 L N 1.685 122.944 121.223 0.059 0.000 2.093 55 L HA -0.081 4.259 4.340 0.000 0.000 0.208 55 L C 2.104 178.976 176.870 0.002 0.000 1.085 55 L CA 1.808 56.648 54.840 0.000 0.000 0.755 55 L CB -0.755 41.261 42.059 -0.072 0.000 0.904 55 L HN 0.362 nan 8.230 nan 0.000 0.435 56 H N -0.574 118.528 119.070 0.053 0.000 2.321 56 H HA -0.117 4.439 4.556 0.000 0.000 0.300 56 H C 2.287 177.669 175.328 0.090 0.000 1.087 56 H CA 2.093 58.177 56.048 0.059 0.000 1.319 56 H CB -0.140 29.653 29.762 0.051 0.000 1.379 56 H HN 0.352 nan 8.280 nan 0.000 0.501 57 L N 0.165 121.545 121.223 0.261 0.000 2.083 57 L HA -0.138 4.202 4.340 0.000 0.000 0.209 57 L C 2.955 180.009 176.870 0.306 0.000 1.083 57 L CA 0.845 55.873 54.840 0.314 0.000 0.752 57 L CB -0.521 41.681 42.059 0.237 0.000 0.899 57 L HN 0.207 nan 8.230 nan 0.000 0.433 58 A N 0.140 123.065 122.820 0.175 0.000 1.933 58 A HA -0.174 4.146 4.320 0.000 0.000 0.218 58 A C 2.527 180.185 177.584 0.123 0.000 1.175 58 A CA 1.844 53.960 52.037 0.133 0.000 0.628 58 A CB -0.603 18.439 19.000 0.070 0.000 0.814 58 A HN 0.412 nan 8.150 nan 0.000 0.444 59 A N -0.400 122.476 122.820 0.094 0.000 1.872 59 A HA -0.086 4.234 4.320 0.000 0.000 0.214 59 A C 2.217 179.822 177.584 0.034 0.000 1.187 59 A CA 1.665 53.739 52.037 0.061 0.000 0.614 59 A CB -0.456 18.569 19.000 0.042 0.000 0.826 59 A HN 0.519 nan 8.150 nan 0.000 0.442 60 R N -1.623 118.890 120.500 0.022 0.000 2.120 60 R HA -0.073 4.267 4.340 0.000 0.000 0.234 60 R C 0.526 176.595 176.300 -0.386 0.000 1.123 60 R CA 1.568 57.561 56.100 -0.179 0.000 0.975 60 R CB -0.294 29.871 30.300 -0.225 0.000 0.866 60 R HN 0.463 nan 8.270 nan 0.000 0.446 61 F N 0.339 120.305 119.950 0.026 0.000 2.639 61 F HA 0.411 4.938 4.527 0.000 0.000 0.300 61 F C 0.552 176.361 175.800 0.015 0.000 1.109 61 F CA 0.121 58.131 58.000 0.018 0.000 1.335 61 F CB 0.575 39.584 39.000 0.016 0.000 1.014 61 F HN 0.067 nan 8.300 nan 0.000 0.537 62 A N 1.197 124.076 122.820 0.098 0.000 2.362 62 A HA -0.236 4.084 4.320 0.000 0.000 0.290 62 A C 0.120 177.754 177.584 0.085 0.000 1.441 62 A CA 0.346 52.425 52.037 0.071 0.000 0.743 62 A CB -1.350 17.675 19.000 0.040 0.000 1.125 62 A HN 0.277 nan 8.150 nan 0.000 0.378 63 R N -0.119 120.436 120.500 0.091 0.000 2.335 63 R HA 0.538 4.878 4.340 0.000 0.000 0.302 63 R C 1.303 177.633 176.300 0.050 0.000 1.147 63 R CA 0.231 56.373 56.100 0.070 0.000 1.111 63 R CB 0.440 30.784 30.300 0.074 0.000 1.122 63 R HN 0.855 nan 8.270 nan 0.000 0.557 64 A N 2.349 125.193 122.820 0.041 0.000 1.933 64 A HA -0.242 4.079 4.320 0.000 0.000 0.218 64 A C 1.438 179.036 177.584 0.022 0.000 1.175 64 A CA 1.968 54.024 52.037 0.031 0.000 0.628 64 A CB -0.136 18.882 19.000 0.029 0.000 0.814 64 A HN 0.617 nan 8.150 nan 0.000 0.444 65 D N 0.523 120.936 120.400 0.021 0.000 2.097 65 D HA -0.032 4.608 4.640 0.000 0.000 0.195 65 D C 1.809 178.117 176.300 0.014 0.000 0.989 65 D CA 1.595 55.604 54.000 0.015 0.000 0.827 65 D CB -0.818 39.990 40.800 0.014 0.000 0.966 65 D HN 0.379 nan 8.370 nan 0.000 0.456 66 A N 0.910 123.742 122.820 0.019 0.000 1.930 66 A HA 0.159 4.479 4.320 0.000 0.000 0.217 66 A C 2.410 180.003 177.584 0.016 0.000 1.175 66 A CA 2.202 54.250 52.037 0.018 0.000 0.627 66 A CB -1.025 17.990 19.000 0.026 0.000 0.815 66 A HN 0.356 nan 8.150 nan 0.000 0.443 67 A N 0.154 122.985 122.820 0.019 0.000 1.883 67 A HA -0.221 4.099 4.320 0.000 0.000 0.217 67 A C 2.147 179.730 177.584 -0.002 0.000 1.186 67 A CA 2.152 54.194 52.037 0.009 0.000 0.624 67 A CB -0.497 18.509 19.000 0.011 0.000 0.822 67 A HN 0.582 nan 8.150 nan 0.000 0.444 68 K N -0.519 119.881 120.400 -0.001 0.000 2.057 68 K HA -0.143 4.177 4.320 0.000 0.000 0.206 68 K C 2.272 178.869 176.600 -0.005 0.000 1.050 68 K CA 1.266 57.549 56.287 -0.006 0.000 0.935 68 K CB -0.204 32.294 32.500 -0.004 0.000 0.715 68 K HN 0.439 nan 8.250 nan 0.000 0.439 69 R N 0.491 120.990 120.500 -0.001 0.000 2.091 69 R HA -0.113 4.227 4.340 0.000 0.000 0.238 69 R C 2.459 178.758 176.300 -0.002 0.000 1.136 69 R CA 1.577 57.676 56.100 -0.001 0.000 0.959 69 R CB -0.462 29.839 30.300 0.002 0.000 0.856 69 R HN 0.253 nan 8.270 nan 0.000 0.437 70 L N 0.584 121.807 121.223 -0.001 0.000 2.056 70 L HA -0.177 4.163 4.340 0.000 0.000 0.207 70 L C 2.438 179.303 176.870 -0.008 0.000 1.078 70 L CA 1.126 55.966 54.840 -0.001 0.000 0.749 70 L CB -0.387 41.673 42.059 0.002 0.000 0.901 70 L HN 0.190 nan 8.230 nan 0.000 0.433 71 L N -0.549 120.666 121.223 -0.013 0.000 2.093 71 L HA -0.213 4.128 4.340 0.000 0.000 0.208 71 L C 2.109 178.970 176.870 -0.015 0.000 1.085 71 L CA 0.988 55.817 54.840 -0.019 0.000 0.755 71 L CB -0.536 41.507 42.059 -0.026 0.000 0.904 71 L HN 0.268 nan 8.230 nan 0.000 0.435 72 D N 0.169 120.563 120.400 -0.011 0.000 2.264 72 D HA -0.100 4.540 4.640 0.000 0.000 0.208 72 D C 1.970 178.266 176.300 -0.007 0.000 0.966 72 D CA 1.230 55.225 54.000 -0.009 0.000 0.864 72 D CB 0.114 40.909 40.800 -0.007 0.000 0.933 72 D HN 0.298 nan 8.370 nan 0.000 0.499 73 A N -0.407 122.410 122.820 -0.005 0.000 2.238 73 A HA 0.425 4.745 4.320 0.000 0.000 0.208 73 A C 1.667 179.249 177.584 -0.003 0.000 1.177 73 A CA 0.939 52.974 52.037 -0.003 0.000 0.804 73 A CB -0.076 18.924 19.000 -0.000 0.000 0.823 73 A HN 0.226 nan 8.150 nan 0.000 0.482 74 G N -1.958 106.839 108.800 -0.005 0.000 2.144 74 G HA2 0.141 4.101 3.960 0.000 0.000 0.218 74 G HA3 0.141 4.101 3.960 0.000 0.000 0.218 74 G C 0.396 175.293 174.900 -0.005 0.000 0.988 74 G CA 0.107 45.203 45.100 -0.005 0.000 0.659 74 G HN 1.550 nan 8.290 nan 0.000 0.522 75 A N 0.132 122.948 122.820 -0.007 0.000 2.531 75 A HA 0.458 4.778 4.320 0.000 0.000 0.236 75 A C 0.487 178.061 177.584 -0.016 0.000 1.062 75 A CA 0.820 52.852 52.037 -0.008 0.000 0.760 75 A CB 0.328 19.320 19.000 -0.013 0.000 0.995 75 A HN 0.598 nan 8.150 nan 0.000 0.501 76 D N 2.158 122.551 120.400 -0.012 0.000 2.325 76 D HA 0.410 5.050 4.640 0.000 0.000 0.251 76 D C 0.987 177.262 176.300 -0.041 0.000 1.196 76 D CA 0.534 54.525 54.000 -0.015 0.000 0.866 76 D CB 1.082 41.885 40.800 0.005 0.000 1.101 76 D HN 0.480 nan 8.370 nan 0.000 0.476 77 A N 4.501 127.291 122.820 -0.051 0.000 2.168 77 A HA -0.104 4.216 4.320 0.000 0.000 0.215 77 A C 1.251 178.789 177.584 -0.076 0.000 1.152 77 A CA 0.616 52.606 52.037 -0.079 0.000 0.716 77 A CB -0.070 18.886 19.000 -0.074 0.000 0.794 77 A HN 0.602 nan 8.150 nan 0.000 0.465 78 N N 0.232 118.909 118.700 -0.038 0.000 2.204 78 N HA 0.047 4.788 4.740 0.000 0.000 0.219 78 N C 0.040 175.572 175.510 0.036 0.000 1.151 78 N CA 0.556 53.602 53.050 -0.006 0.000 0.867 78 N CB 0.423 38.911 38.487 0.002 0.000 1.043 78 N HN 0.474 nan 8.380 nan 0.000 0.516 79 S N 0.549 116.272 115.700 0.039 0.000 2.560 79 S HA 0.143 4.613 4.470 0.000 0.000 0.284 79 S C 0.198 174.943 174.600 0.243 0.000 1.327 79 S CA -0.321 57.953 58.200 0.124 0.000 1.055 79 S CB 1.108 64.394 63.200 0.144 0.000 0.868 79 S HN 0.131 nan 8.310 nan 0.000 0.506 80 Q N 1.595 121.508 119.800 0.188 0.000 2.274 80 Q HA 0.413 4.753 4.340 0.000 0.000 0.260 80 Q C -0.519 175.494 176.000 0.021 0.000 0.974 80 Q CA -0.973 54.913 55.803 0.137 0.000 0.876 80 Q CB 1.314 30.085 28.738 0.055 0.000 1.297 80 Q HN 0.869 nan 8.270 nan 0.000 0.446 81 D N 0.568 120.884 120.400 -0.139 0.000 2.507 81 D HA 0.048 4.689 4.640 0.000 0.000 0.280 81 D C 0.449 176.682 176.300 -0.112 0.000 1.219 81 D CA -0.484 53.366 54.000 -0.249 0.000 1.085 81 D CB 0.292 40.828 40.800 -0.440 0.000 1.134 81 D HN 0.249 nan 8.370 nan 0.000 0.583 82 N N -1.311 117.341 118.700 -0.080 0.000 2.272 82 N HA -0.114 4.626 4.740 0.000 0.000 0.185 82 N C 1.366 176.908 175.510 0.053 0.000 1.014 82 N CA 1.803 54.863 53.050 0.016 0.000 0.870 82 N CB -0.528 37.960 38.487 0.001 0.000 0.975 82 N HN 0.735 nan 8.380 nan 0.000 0.433 83 T N -4.241 110.246 114.554 -0.113 0.000 3.105 83 T HA 0.394 4.744 4.350 0.000 0.000 0.253 83 T C 1.222 175.507 174.700 -0.691 0.000 1.047 83 T CA 0.405 62.391 62.100 -0.190 0.000 0.944 83 T CB 0.373 69.154 68.868 -0.145 0.000 1.016 83 T HN 0.248 nan 8.240 nan 0.000 0.544 84 G N 1.706 110.014 108.800 -0.819 0.000 2.175 84 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 84 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 84 G C 0.160 174.844 174.900 -0.359 0.000 0.982 84 G CA -0.319 44.294 45.100 -0.812 0.000 0.641 84 G HN 0.657 nan 8.290 nan 0.000 0.527 85 R N 1.402 121.732 120.500 -0.284 0.000 2.491 85 R HA 0.468 4.808 4.340 0.000 0.000 0.283 85 R C 1.130 177.603 176.300 0.287 0.000 1.072 85 R CA 0.775 56.806 56.100 -0.115 0.000 1.048 85 R CB 0.484 30.744 30.300 -0.066 0.000 0.983 85 R HN 0.439 nan 8.270 nan 0.000 0.450 86 T N -0.432 114.420 114.554 0.496 0.000 2.923 86 T HA 0.274 4.624 4.350 0.000 0.000 0.281 86 T C -1.970 172.784 174.700 0.089 0.000 0.995 86 T CA -2.062 60.200 62.100 0.270 0.000 0.985 86 T CB 1.652 70.590 68.868 0.117 0.000 1.114 86 T HN 0.219 nan 8.240 nan 0.000 0.548 87 P HA -0.026 nan 4.420 nan 0.000 0.221 87 P C 1.474 178.743 177.300 -0.052 0.000 1.145 87 P CA 0.228 63.178 63.100 -0.250 0.000 0.795 87 P CB -0.023 31.476 31.700 -0.334 0.000 0.775 88 L N -1.089 120.095 121.223 -0.064 0.000 2.072 88 L HA -0.141 4.199 4.340 0.000 0.000 0.205 88 L C 2.255 179.121 176.870 -0.006 0.000 1.079 88 L CA 2.005 56.812 54.840 -0.055 0.000 0.752 88 L CB -1.430 40.537 42.059 -0.153 0.000 0.906 88 L HN 0.083 nan 8.230 nan 0.000 0.436 89 H N -0.240 118.853 119.070 0.039 0.000 2.319 89 H HA -0.080 4.476 4.556 0.000 0.000 0.299 89 H C 2.126 177.469 175.328 0.024 0.000 1.092 89 H CA 1.558 57.624 56.048 0.029 0.000 1.302 89 H CB -0.426 29.344 29.762 0.013 0.000 1.373 89 H HN 0.502 nan 8.280 nan 0.000 0.497 90 A N 1.325 124.251 122.820 0.178 0.000 1.908 90 A HA -0.149 4.171 4.320 0.000 0.000 0.218 90 A C 2.735 180.350 177.584 0.051 0.000 1.181 90 A CA 1.961 54.060 52.037 0.103 0.000 0.627 90 A CB -0.878 18.207 19.000 0.143 0.000 0.818 90 A HN 0.457 nan 8.150 nan 0.000 0.445 91 A N -0.703 122.158 122.820 0.068 0.000 1.902 91 A HA 0.009 4.329 4.320 0.000 0.000 0.217 91 A C 2.251 179.854 177.584 0.033 0.000 1.181 91 A CA 1.805 53.886 52.037 0.073 0.000 0.623 91 A CB -0.904 18.189 19.000 0.153 0.000 0.818 91 A HN 0.388 nan 8.150 nan 0.000 0.443 92 V N -0.177 119.761 119.914 0.039 0.000 2.261 92 V HA -0.240 3.880 4.120 0.000 0.000 0.246 92 V C 3.073 179.128 176.094 -0.065 0.000 1.047 92 V CA 1.966 64.232 62.300 -0.056 0.000 1.015 92 V CB -1.250 30.563 31.823 -0.017 0.000 0.642 92 V HN 0.609 nan 8.190 nan 0.000 0.446 93 A N -0.205 122.597 122.820 -0.029 0.000 1.978 93 A HA -0.070 4.250 4.320 0.000 0.000 0.220 93 A C 2.152 179.692 177.584 -0.073 0.000 1.170 93 A CA 2.029 54.035 52.037 -0.052 0.000 0.636 93 A CB -0.540 18.436 19.000 -0.041 0.000 0.810 93 A HN 0.629 nan 8.150 nan 0.000 0.448 94 A N -1.557 121.219 122.820 -0.073 0.000 2.275 94 A HA 0.335 4.655 4.320 0.000 0.000 0.212 94 A C 0.744 178.281 177.584 -0.078 0.000 1.201 94 A CA 0.922 52.903 52.037 -0.093 0.000 0.843 94 A CB -0.206 18.724 19.000 -0.117 0.000 0.873 94 A HN 0.488 nan 8.150 nan 0.000 0.492 95 D N -1.183 119.167 120.400 -0.084 0.000 2.708 95 D HA -0.197 4.443 4.640 0.000 0.000 0.236 95 D C 0.210 176.469 176.300 -0.068 0.000 1.146 95 D CA 0.916 54.857 54.000 -0.098 0.000 0.662 95 D CB -1.433 39.314 40.800 -0.088 0.000 1.059 95 D HN 0.613 nan 8.370 nan 0.000 0.428 96 A N 1.088 123.885 122.820 -0.039 0.000 3.015 96 A HA 0.409 4.729 4.320 0.000 0.000 0.293 96 A C 1.470 179.080 177.584 0.043 0.000 1.572 96 A CA 0.060 52.101 52.037 0.007 0.000 1.274 96 A CB 0.179 19.195 19.000 0.027 0.000 1.156 96 A HN 0.313 nan 8.150 nan 0.000 0.562 97 M N 2.257 121.865 119.600 0.013 0.000 2.149 97 M HA -0.071 4.409 4.480 0.000 0.000 0.261 97 M C 1.829 178.215 176.300 0.142 0.000 1.064 97 M CA 2.248 57.581 55.300 0.055 0.000 1.102 97 M CB -0.760 31.842 32.600 0.004 0.000 1.369 97 M HN 0.566 nan 8.290 nan 0.000 0.408 98 G N -1.004 107.848 108.800 0.087 0.000 2.453 98 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 98 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 98 G C 1.418 176.367 174.900 0.081 0.000 1.201 98 G CA 1.129 46.273 45.100 0.074 0.000 0.784 98 G HN 0.391 nan 8.290 nan 0.000 0.545 99 V N 0.630 120.593 119.914 0.081 0.000 2.392 99 V HA -0.161 3.959 4.120 0.000 0.000 0.249 99 V C 2.344 178.487 176.094 0.082 0.000 1.059 99 V CA 1.886 64.225 62.300 0.065 0.000 1.051 99 V CB -0.667 31.192 31.823 0.061 0.000 0.658 99 V HN 0.377 nan 8.190 nan 0.000 0.455 100 F N 1.093 121.027 119.950 -0.028 0.000 2.069 100 F HA -0.240 4.287 4.527 0.000 0.000 0.298 100 F C 2.594 178.373 175.800 -0.035 0.000 1.113 100 F CA 2.006 59.984 58.000 -0.037 0.000 1.214 100 F CB -0.303 38.676 39.000 -0.035 0.000 0.978 100 F HN 0.106 nan 8.300 nan 0.000 0.474 101 Q N 0.455 120.272 119.800 0.028 0.000 2.119 101 Q HA -0.138 4.203 4.340 0.000 0.000 0.201 101 Q C 2.528 178.453 176.000 -0.125 0.000 0.972 101 Q CA 1.785 57.531 55.803 -0.094 0.000 0.847 101 Q CB -0.536 28.226 28.738 0.040 0.000 0.903 101 Q HN 0.557 nan 8.270 nan 0.000 0.433 102 I N 0.335 120.864 120.570 -0.069 0.000 2.394 102 I HA -0.257 3.914 4.170 0.000 0.000 0.251 102 I C 2.131 178.185 176.117 -0.104 0.000 1.136 102 I CA 0.822 62.083 61.300 -0.065 0.000 1.425 102 I CB -0.165 37.818 38.000 -0.030 0.000 1.079 102 I HN 0.128 nan 8.210 nan 0.000 0.425 103 L N -0.373 120.761 121.223 -0.147 0.000 2.131 103 L HA -0.146 4.194 4.340 0.000 0.000 0.206 103 L C 2.425 179.159 176.870 -0.227 0.000 1.087 103 L CA 0.598 55.335 54.840 -0.171 0.000 0.767 103 L CB -0.355 41.599 42.059 -0.174 0.000 0.917 103 L HN 0.248 nan 8.230 nan 0.000 0.441 104 L N 0.706 121.722 121.223 -0.345 0.000 2.083 104 L HA -0.178 4.162 4.340 0.000 0.000 0.209 104 L C 2.741 179.493 176.870 -0.196 0.000 1.083 104 L CA 1.723 56.358 54.840 -0.341 0.000 0.752 104 L CB -0.875 40.887 42.059 -0.495 0.000 0.899 104 L HN 0.489 nan 8.230 nan 0.000 0.433 105 R N -0.340 120.067 120.500 -0.154 0.000 2.307 105 R HA -0.074 4.266 4.340 0.000 0.000 0.199 105 R C 0.592 176.843 176.300 -0.082 0.000 1.000 105 R CA 0.147 56.188 56.100 -0.098 0.000 1.023 105 R CB -0.455 29.800 30.300 -0.074 0.000 0.908 105 R HN 0.164 nan 8.270 nan 0.000 0.473 106 N N 1.463 120.108 118.700 -0.093 0.000 2.401 106 N HA 0.038 4.778 4.740 0.000 0.000 0.255 106 N C 0.529 175.996 175.510 -0.071 0.000 1.110 106 N CA -0.403 52.603 53.050 -0.074 0.000 0.949 106 N CB 0.871 39.312 38.487 -0.077 0.000 1.110 106 N HN 0.021 nan 8.380 nan 0.000 0.490 107 R N 2.959 123.427 120.500 -0.054 0.000 2.127 107 R HA -0.112 4.228 4.340 0.000 0.000 0.238 107 R C 1.329 177.603 176.300 -0.045 0.000 1.134 107 R CA 1.256 57.327 56.100 -0.047 0.000 0.975 107 R CB -0.962 29.317 30.300 -0.035 0.000 0.865 107 R HN 0.670 nan 8.270 nan 0.000 0.447 108 A N 0.773 123.567 122.820 -0.043 0.000 2.119 108 A HA -0.025 4.295 4.320 0.000 0.000 0.217 108 A C 0.717 178.274 177.584 -0.045 0.000 1.153 108 A CA 0.595 52.610 52.037 -0.037 0.000 0.692 108 A CB -0.350 18.631 19.000 -0.031 0.000 0.799 108 A HN 0.182 nan 8.150 nan 0.000 0.458 109 T N 1.963 116.479 114.554 -0.063 0.000 2.867 109 T HA 0.103 4.453 4.350 0.000 0.000 0.297 109 T C 0.188 174.845 174.700 -0.071 0.000 0.989 109 T CA -0.027 62.026 62.100 -0.078 0.000 1.159 109 T CB 0.010 68.810 68.868 -0.113 0.000 0.928 109 T HN 0.412 nan 8.240 nan 0.000 0.538 110 N N 3.599 122.262 118.700 -0.061 0.000 2.415 110 N HA 0.130 4.870 4.740 0.000 0.000 0.246 110 N C 0.876 176.344 175.510 -0.071 0.000 1.078 110 N CA -0.475 52.546 53.050 -0.048 0.000 0.942 110 N CB 0.208 38.681 38.487 -0.023 0.000 1.140 110 N HN 0.541 nan 8.380 nan 0.000 0.501 111 L N 2.469 123.650 121.223 -0.070 0.000 2.465 111 L HA 0.028 4.368 4.340 0.000 0.000 0.224 111 L C 0.354 177.190 176.870 -0.056 0.000 1.145 111 L CA 0.702 55.495 54.840 -0.079 0.000 0.834 111 L CB -0.226 41.793 42.059 -0.067 0.000 0.944 111 L HN 0.544 nan 8.230 nan 0.000 0.451 112 N N 0.036 118.719 118.700 -0.029 0.000 2.234 112 N HA 0.245 4.985 4.740 0.000 0.000 0.227 112 N C 0.370 175.897 175.510 0.028 0.000 1.151 112 N CA -0.217 52.836 53.050 0.004 0.000 0.865 112 N CB 0.618 39.116 38.487 0.017 0.000 1.066 112 N HN 0.132 nan 8.380 nan 0.000 0.515 113 A N 1.398 124.222 122.820 0.007 0.000 2.565 113 A HA 0.138 4.458 4.320 0.000 0.000 0.237 113 A C 0.326 178.042 177.584 0.220 0.000 1.053 113 A CA 0.347 52.434 52.037 0.083 0.000 0.755 113 A CB 0.226 19.262 19.000 0.059 0.000 0.980 113 A HN 0.320 nan 8.150 nan 0.000 0.506 114 R N 1.964 122.576 120.500 0.188 0.000 2.514 114 R HA 0.497 4.837 4.340 0.000 0.000 0.301 114 R C -0.143 176.176 176.300 0.033 0.000 0.962 114 R CA -0.512 55.677 56.100 0.148 0.000 0.882 114 R CB 1.554 31.910 30.300 0.092 0.000 1.143 114 R HN 0.823 nan 8.270 nan 0.000 0.452 115 M N 1.803 121.324 119.600 -0.133 0.000 2.103 115 M HA 0.070 4.550 4.480 0.000 0.000 0.291 115 M C 1.203 177.432 176.300 -0.118 0.000 1.216 115 M CA -0.204 54.911 55.300 -0.309 0.000 1.132 115 M CB 0.419 32.792 32.600 -0.378 0.000 1.396 115 M HN 0.619 nan 8.290 nan 0.000 0.479 116 H N 0.779 119.809 119.070 -0.067 0.000 2.422 116 H HA -0.137 4.420 4.556 0.000 0.000 0.298 116 H C 1.135 176.450 175.328 -0.022 0.000 1.098 116 H CA 1.776 57.804 56.048 -0.033 0.000 1.315 116 H CB -0.578 29.164 29.762 -0.033 0.000 1.382 116 H HN 0.614 nan 8.280 nan 0.000 0.523 117 D N -1.163 119.281 120.400 0.072 0.000 2.328 117 D HA 0.090 4.730 4.640 0.000 0.000 0.226 117 D C 1.577 177.906 176.300 0.047 0.000 1.066 117 D CA 0.641 54.671 54.000 0.050 0.000 0.861 117 D CB -0.280 40.536 40.800 0.026 0.000 0.912 117 D HN 0.405 nan 8.370 nan 0.000 0.521 118 G N -0.430 108.396 108.800 0.044 0.000 2.176 118 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 118 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 118 G C 0.404 175.343 174.900 0.065 0.000 0.979 118 G CA 0.257 45.391 45.100 0.058 0.000 0.641 118 G HN 0.447 nan 8.290 nan 0.000 0.530 119 T N 2.541 117.114 114.554 0.032 0.000 2.853 119 T HA 0.481 4.831 4.350 0.000 0.000 0.298 119 T C 0.994 175.780 174.700 0.143 0.000 0.978 119 T CA 0.833 62.959 62.100 0.044 0.000 1.152 119 T CB 1.136 69.974 68.868 -0.049 0.000 0.914 119 T HN 0.869 nan 8.240 nan 0.000 0.539 120 T N 1.749 116.409 114.554 0.178 0.000 2.912 120 T HA 0.373 4.724 4.350 0.000 0.000 0.280 120 T C -1.955 172.856 174.700 0.185 0.000 0.989 120 T CA -2.178 60.053 62.100 0.220 0.000 0.995 120 T CB 1.115 70.051 68.868 0.114 0.000 1.077 120 T HN 0.088 nan 8.240 nan 0.000 0.531 121 P HA -0.024 nan 4.420 nan 0.000 0.217 121 P C 1.637 178.967 177.300 0.049 0.000 1.150 121 P CA 0.266 63.356 63.100 -0.017 0.000 0.832 121 P CB -0.026 31.603 31.700 -0.117 0.000 0.787 122 L N -0.779 120.476 121.223 0.054 0.000 2.093 122 L HA -0.100 4.240 4.340 0.000 0.000 0.208 122 L C 2.093 179.002 176.870 0.066 0.000 1.085 122 L CA 1.695 56.569 54.840 0.057 0.000 0.755 122 L CB -1.146 40.947 42.059 0.057 0.000 0.904 122 L HN -0.111 nan 8.230 nan 0.000 0.435 123 I N -1.269 119.354 120.570 0.088 0.000 2.226 123 I HA -0.322 3.848 4.170 0.000 0.000 0.245 123 I C 2.429 178.557 176.117 0.019 0.000 1.100 123 I CA 1.173 62.536 61.300 0.105 0.000 1.374 123 I CB -0.287 37.795 38.000 0.137 0.000 1.057 123 I HN 0.264 nan 8.210 nan 0.000 0.413 124 L N 0.465 121.692 121.223 0.006 0.000 2.046 124 L HA -0.233 4.107 4.340 0.000 0.000 0.208 124 L C 2.847 179.690 176.870 -0.045 0.000 1.077 124 L CA 1.508 56.324 54.840 -0.041 0.000 0.747 124 L CB -0.575 41.499 42.059 0.025 0.000 0.896 124 L HN 0.264 nan 8.230 nan 0.000 0.432 125 A N -0.321 122.484 122.820 -0.024 0.000 1.933 125 A HA -0.186 4.134 4.320 0.000 0.000 0.218 125 A C 2.449 180.015 177.584 -0.030 0.000 1.175 125 A CA 1.774 53.780 52.037 -0.052 0.000 0.628 125 A CB -0.598 18.362 19.000 -0.067 0.000 0.814 125 A HN 0.460 nan 8.150 nan 0.000 0.444 126 A N -0.647 122.180 122.820 0.011 0.000 1.872 126 A HA -0.104 4.216 4.320 0.000 0.000 0.214 126 A C 2.295 179.911 177.584 0.055 0.000 1.187 126 A CA 1.479 53.545 52.037 0.048 0.000 0.614 126 A CB -0.492 18.571 19.000 0.106 0.000 0.826 126 A HN 0.456 nan 8.150 nan 0.000 0.442 127 R N -0.124 120.393 120.500 0.027 0.000 2.092 127 R HA 0.007 4.347 4.340 0.000 0.000 0.231 127 R C 1.460 177.726 176.300 -0.057 0.000 1.119 127 R CA 1.277 57.362 56.100 -0.025 0.000 0.970 127 R CB -0.301 29.817 30.300 -0.303 0.000 0.864 127 R HN 0.548 nan 8.270 nan 0.000 0.440 128 L N 0.385 121.565 121.223 -0.072 0.000 2.591 128 L HA 0.212 4.552 4.340 0.000 0.000 0.228 128 L C 0.895 177.737 176.870 -0.047 0.000 1.133 128 L CA 0.425 55.223 54.840 -0.069 0.000 0.880 128 L CB -0.014 41.996 42.059 -0.082 0.000 1.033 128 L HN 0.198 nan 8.230 nan 0.000 0.450 129 A N 1.118 123.919 122.820 -0.032 0.000 2.739 129 A HA -0.184 4.136 4.320 0.000 0.000 0.296 129 A C 0.240 177.795 177.584 -0.049 0.000 1.488 129 A CA 0.335 52.356 52.037 -0.027 0.000 0.746 129 A CB -2.241 16.750 19.000 -0.016 0.000 1.047 129 A HN 0.221 nan 8.150 nan 0.000 0.477 130 I N 1.098 121.626 120.570 -0.071 0.000 2.352 130 I HA 0.159 4.329 4.170 0.000 0.000 0.290 130 I C 1.022 177.075 176.117 -0.106 0.000 1.036 130 I CA -0.053 61.186 61.300 -0.102 0.000 1.336 130 I CB 0.344 38.256 38.000 -0.146 0.000 1.407 130 I HN 0.481 nan 8.210 nan 0.000 0.497 131 E N 3.901 124.046 120.200 -0.093 0.000 2.383 131 E HA 0.312 4.662 4.350 0.000 0.000 0.264 131 E C 1.126 177.662 176.600 -0.108 0.000 1.050 131 E CA 0.530 56.882 56.400 -0.080 0.000 0.896 131 E CB 0.715 30.381 29.700 -0.056 0.000 0.982 131 E HN 0.873 nan 8.360 nan 0.000 0.424 132 G N 2.599 111.350 108.800 -0.081 0.000 2.507 132 G HA2 -0.409 3.551 3.960 0.000 0.000 0.240 132 G HA3 -0.409 3.551 3.960 0.000 0.000 0.240 132 G C 1.035 175.869 174.900 -0.110 0.000 1.119 132 G CA 0.750 45.804 45.100 -0.078 0.000 0.664 132 G HN 0.550 nan 8.290 nan 0.000 0.516 133 M N 0.366 119.828 119.600 -0.230 0.000 2.394 133 M HA 0.077 4.557 4.480 0.000 0.000 0.264 133 M C 2.541 178.780 176.300 -0.101 0.000 1.073 133 M CA 1.322 56.418 55.300 -0.339 0.000 1.111 133 M CB -0.141 32.037 32.600 -0.704 0.000 1.401 133 M HN 0.241 nan 8.290 nan 0.000 0.448 134 V N 0.529 120.399 119.914 -0.073 0.000 2.307 134 V HA -0.259 3.861 4.120 0.000 0.000 0.245 134 V C 2.249 178.325 176.094 -0.029 0.000 1.045 134 V CA 2.151 64.434 62.300 -0.028 0.000 1.024 134 V CB -0.662 31.151 31.823 -0.017 0.000 0.651 134 V HN 0.520 nan 8.190 nan 0.000 0.449 135 E N -0.035 120.146 120.200 -0.031 0.000 2.077 135 E HA -0.268 4.082 4.350 0.000 0.000 0.193 135 E C 1.851 178.427 176.600 -0.040 0.000 0.989 135 E CA 1.616 57.983 56.400 -0.054 0.000 0.800 135 E CB -0.080 29.619 29.700 -0.002 0.000 0.746 135 E HN 0.600 nan 8.360 nan 0.000 0.452 136 D N 0.608 121.034 120.400 0.043 0.000 2.097 136 D HA -0.168 4.472 4.640 0.000 0.000 0.195 136 D C 2.132 178.499 176.300 0.111 0.000 0.989 136 D CA 0.889 54.964 54.000 0.126 0.000 0.827 136 D CB -0.287 40.719 40.800 0.343 0.000 0.966 136 D HN 0.260 nan 8.370 nan 0.000 0.456 137 L N 0.366 121.682 121.223 0.155 0.000 2.046 137 L HA -0.119 4.222 4.340 0.000 0.000 0.208 137 L C 2.521 179.390 176.870 -0.003 0.000 1.077 137 L CA 0.637 55.535 54.840 0.096 0.000 0.747 137 L CB -0.230 41.904 42.059 0.125 0.000 0.896 137 L HN 0.025 nan 8.230 nan 0.000 0.432 138 I N -0.675 119.859 120.570 -0.059 0.000 2.179 138 I HA -0.284 3.886 4.170 0.000 0.000 0.242 138 I C 2.449 178.482 176.117 -0.140 0.000 1.088 138 I CA 1.604 62.820 61.300 -0.140 0.000 1.357 138 I CB -0.493 37.313 38.000 -0.324 0.000 1.051 138 I HN 0.234 nan 8.210 nan 0.000 0.409 139 T N 0.756 115.225 114.554 -0.142 0.000 2.833 139 T HA -0.116 4.234 4.350 0.000 0.000 0.269 139 T C 1.754 176.433 174.700 -0.036 0.000 1.054 139 T CA 1.326 63.381 62.100 -0.075 0.000 1.135 139 T CB -0.251 68.593 68.868 -0.040 0.000 0.869 139 T HN 0.469 nan 8.240 nan 0.000 0.466 140 A N 0.767 123.566 122.820 -0.036 0.000 2.235 140 A HA 0.210 4.531 4.320 0.000 0.000 0.208 140 A C 0.991 178.555 177.584 -0.033 0.000 1.172 140 A CA 0.836 52.849 52.037 -0.040 0.000 0.786 140 A CB -0.425 18.538 19.000 -0.063 0.000 0.804 140 A HN 0.471 nan 8.150 nan 0.000 0.479 141 D N -3.212 117.173 120.400 -0.026 0.000 2.988 141 D HA -0.129 4.511 4.640 0.000 0.000 0.221 141 D C 0.211 176.506 176.300 -0.009 0.000 1.122 141 D CA 0.817 54.809 54.000 -0.012 0.000 0.821 141 D CB -1.656 39.141 40.800 -0.006 0.000 1.098 141 D HN 0.788 nan 8.370 nan 0.000 0.433 142 A N 0.371 123.184 122.820 -0.012 0.000 2.425 142 A HA 0.335 4.655 4.320 0.000 0.000 0.242 142 A C 0.407 177.998 177.584 0.012 0.000 1.077 142 A CA 0.306 52.342 52.037 -0.002 0.000 0.781 142 A CB 0.437 19.439 19.000 0.003 0.000 1.020 142 A HN 0.299 nan 8.150 nan 0.000 0.494 143 D N 1.450 121.863 120.400 0.021 0.000 2.349 143 D HA 0.004 4.644 4.640 0.000 0.000 0.266 143 D C 0.887 177.213 176.300 0.044 0.000 1.293 143 D CA 0.128 54.148 54.000 0.033 0.000 0.926 143 D CB 0.102 40.924 40.800 0.037 0.000 1.090 143 D HN 0.432 nan 8.370 nan 0.000 0.502 144 I N 3.580 124.178 120.570 0.047 0.000 2.614 144 I HA -0.182 3.988 4.170 0.000 0.000 0.258 144 I C 0.806 176.966 176.117 0.072 0.000 1.189 144 I CA 0.626 61.960 61.300 0.057 0.000 1.462 144 I CB 0.186 38.224 38.000 0.063 0.000 1.092 144 I HN 0.283 nan 8.210 nan 0.000 0.442 145 N N 1.298 120.040 118.700 0.071 0.000 2.214 145 N HA 0.215 4.955 4.740 0.000 0.000 0.214 145 N C 0.234 175.794 175.510 0.083 0.000 1.132 145 N CA 0.160 53.258 53.050 0.079 0.000 0.856 145 N CB 0.391 38.919 38.487 0.069 0.000 1.020 145 N HN 0.184 nan 8.380 nan 0.000 0.509 146 A N 0.820 123.688 122.820 0.080 0.000 2.483 146 A HA 0.566 4.886 4.320 0.000 0.000 0.238 146 A C 0.292 177.937 177.584 0.103 0.000 1.070 146 A CA -0.048 52.038 52.037 0.081 0.000 0.770 146 A CB 0.289 19.334 19.000 0.076 0.000 1.008 146 A HN 0.235 nan 8.150 nan 0.000 0.497 147 A N 2.105 124.980 122.820 0.091 0.000 2.435 147 A HA 0.654 4.974 4.320 0.000 0.000 0.304 147 A C -0.241 177.400 177.584 0.095 0.000 1.064 147 A CA -0.363 51.732 52.037 0.096 0.000 0.727 147 A CB 0.806 19.836 19.000 0.050 0.000 1.284 147 A HN 1.001 nan 8.150 nan 0.000 0.415 148 D N 0.681 121.161 120.400 0.133 0.000 2.380 148 D HA 0.024 4.664 4.640 0.000 0.000 0.254 148 D C 0.387 176.734 176.300 0.079 0.000 1.288 148 D CA -0.363 53.712 54.000 0.125 0.000 1.008 148 D CB 0.292 41.208 40.800 0.194 0.000 1.099 148 D HN 0.283 nan 8.370 nan 0.000 0.537 149 N N -1.278 117.464 118.700 0.071 0.000 2.573 149 N HA -0.098 4.642 4.740 0.000 0.000 0.187 149 N C 0.989 176.513 175.510 0.023 0.000 1.107 149 N CA 0.858 53.933 53.050 0.043 0.000 0.918 149 N CB -0.277 38.235 38.487 0.042 0.000 0.966 149 N HN 0.531 nan 8.380 nan 0.000 0.448 150 S N -1.635 114.082 115.700 0.029 0.000 2.557 150 S HA 0.326 4.796 4.470 0.000 0.000 0.223 150 S C 1.324 175.866 174.600 -0.096 0.000 0.969 150 S CA 0.211 58.399 58.200 -0.021 0.000 0.927 150 S CB 0.278 63.482 63.200 0.007 0.000 0.806 150 S HN 0.315 nan 8.310 nan 0.000 0.489 151 G N 1.181 109.936 108.800 -0.076 0.000 2.143 151 G HA2 -0.250 3.711 3.960 0.000 0.000 0.249 151 G HA3 -0.250 3.711 3.960 0.000 0.000 0.249 151 G C -0.183 174.558 174.900 -0.266 0.000 0.981 151 G CA 0.041 45.062 45.100 -0.132 0.000 0.665 151 G HN 0.575 nan 8.290 nan 0.000 0.528 152 K N 1.783 122.036 120.400 -0.244 0.000 2.227 152 K HA 0.507 4.827 4.320 0.000 0.000 0.280 152 K C 1.091 177.704 176.600 0.022 0.000 1.041 152 K CA 0.199 56.246 56.287 -0.399 0.000 0.905 152 K CB 1.102 33.272 32.500 -0.549 0.000 1.068 152 K HN 0.365 nan 8.250 nan 0.000 0.470 153 T N -0.925 113.763 114.554 0.223 0.000 2.810 153 T HA 0.269 4.619 4.350 0.000 0.000 0.277 153 T C 1.440 176.323 174.700 0.305 0.000 0.973 153 T CA -0.348 61.919 62.100 0.279 0.000 0.949 153 T CB 1.223 70.258 68.868 0.278 0.000 1.075 153 T HN 0.486 nan 8.240 nan 0.000 0.537 154 A N -0.018 122.944 122.820 0.237 0.000 1.933 154 A HA 0.037 4.357 4.320 0.000 0.000 0.218 154 A C 2.180 179.880 177.584 0.194 0.000 1.175 154 A CA 1.461 53.635 52.037 0.229 0.000 0.628 154 A CB -1.073 18.013 19.000 0.143 0.000 0.814 154 A HN 0.765 nan 8.150 nan 0.000 0.444 155 L N -0.801 120.494 121.223 0.119 0.000 2.093 155 L HA -0.102 4.238 4.340 0.000 0.000 0.208 155 L C 2.175 179.042 176.870 -0.006 0.000 1.085 155 L CA 2.305 57.165 54.840 0.033 0.000 0.755 155 L CB -0.864 41.174 42.059 -0.035 0.000 0.904 155 L HN 0.542 nan 8.230 nan 0.000 0.435 156 H N -2.165 116.894 119.070 -0.017 0.000 2.290 156 H HA -0.206 4.350 4.556 0.000 0.000 0.298 156 H C 1.843 177.073 175.328 -0.163 0.000 1.087 156 H CA 2.869 58.831 56.048 -0.142 0.000 1.291 156 H CB -0.406 29.184 29.762 -0.287 0.000 1.369 156 H HN 0.410 nan 8.280 nan 0.000 0.492 157 W N 0.372 121.767 121.300 0.159 0.000 2.363 157 W HA -0.129 4.531 4.660 0.000 0.000 0.296 157 W C 2.788 179.338 176.519 0.051 0.000 1.212 157 W CA 0.899 58.297 57.345 0.088 0.000 1.260 157 W CB -0.181 29.318 29.460 0.066 0.000 1.131 157 W HN 0.188 nan 8.180 nan 0.000 0.530 158 A N 0.363 123.336 122.820 0.255 0.000 1.933 158 A HA -0.116 4.204 4.320 0.000 0.000 0.218 158 A C 2.017 179.658 177.584 0.096 0.000 1.175 158 A CA 2.239 54.364 52.037 0.146 0.000 0.628 158 A CB -1.231 17.824 19.000 0.092 0.000 0.814 158 A HN 0.211 nan 8.150 nan 0.000 0.444 159 A N -0.139 122.717 122.820 0.060 0.000 1.898 159 A HA 0.188 4.508 4.320 0.000 0.000 0.216 159 A C 2.507 180.110 177.584 0.032 0.000 1.181 159 A CA 1.989 54.035 52.037 0.016 0.000 0.620 159 A CB -1.034 17.950 19.000 -0.026 0.000 0.819 159 A HN 1.075 nan 8.150 nan 0.000 0.442 160 A N -0.193 122.661 122.820 0.057 0.000 1.940 160 A HA -0.008 4.312 4.320 0.000 0.000 0.219 160 A C 1.975 179.632 177.584 0.123 0.000 1.176 160 A CA 2.061 54.142 52.037 0.073 0.000 0.631 160 A CB -0.918 18.111 19.000 0.049 0.000 0.814 160 A HN 1.221 nan 8.150 nan 0.000 0.446 161 V N -4.188 115.820 119.914 0.157 0.000 3.444 161 V HA 0.295 4.415 4.120 0.000 0.000 0.308 161 V C 0.503 176.636 176.094 0.065 0.000 1.371 161 V CA 0.545 62.916 62.300 0.118 0.000 1.141 161 V CB -1.270 30.634 31.823 0.134 0.000 1.037 161 V HN 0.544 nan 8.190 nan 0.000 0.433 162 N N 2.016 120.745 118.700 0.049 0.000 2.735 162 N HA -0.241 4.499 4.740 0.000 0.000 0.248 162 N C -0.063 175.461 175.510 0.024 0.000 1.083 162 N CA 0.976 54.041 53.050 0.024 0.000 0.703 162 N CB -1.894 36.602 38.487 0.015 0.000 1.005 162 N HN 0.788 nan 8.380 nan 0.000 0.550 163 N N 0.080 118.801 118.700 0.035 0.000 2.968 163 N HA 0.177 4.917 4.740 0.000 0.000 0.271 163 N C 0.625 176.145 175.510 0.016 0.000 1.174 163 N CA 0.501 53.567 53.050 0.027 0.000 1.096 163 N CB -0.015 38.495 38.487 0.039 0.000 1.403 163 N HN 0.236 nan 8.380 nan 0.000 0.522 164 T N 0.545 115.102 114.554 0.005 0.000 2.803 164 T HA -0.173 4.178 4.350 0.000 0.000 0.269 164 T C 1.413 176.110 174.700 -0.005 0.000 1.052 164 T CA 1.109 63.205 62.100 -0.007 0.000 1.136 164 T CB 0.045 68.905 68.868 -0.013 0.000 0.864 164 T HN 0.593 nan 8.240 nan 0.000 0.467 165 E N 0.915 121.115 120.200 -0.001 0.000 2.077 165 E HA -0.134 4.216 4.350 0.000 0.000 0.193 165 E C 2.410 179.014 176.600 0.007 0.000 0.989 165 E CA 1.052 57.453 56.400 0.000 0.000 0.800 165 E CB -0.185 29.514 29.700 -0.002 0.000 0.746 165 E HN 0.505 nan 8.360 nan 0.000 0.452 166 A N 0.470 123.296 122.820 0.011 0.000 1.930 166 A HA -0.098 4.222 4.320 0.000 0.000 0.217 166 A C 2.383 179.981 177.584 0.024 0.000 1.175 166 A CA 1.162 53.211 52.037 0.020 0.000 0.627 166 A CB -0.540 18.476 19.000 0.027 0.000 0.815 166 A HN 0.212 nan 8.150 nan 0.000 0.443 167 V N 1.188 121.111 119.914 0.015 0.000 2.287 167 V HA -0.293 3.827 4.120 0.000 0.000 0.248 167 V C 2.314 178.407 176.094 -0.001 0.000 1.053 167 V CA 2.226 64.529 62.300 0.004 0.000 1.027 167 V CB -0.913 30.902 31.823 -0.013 0.000 0.646 167 V HN 0.568 nan 8.190 nan 0.000 0.447 168 N N -0.075 118.622 118.700 -0.006 0.000 2.188 168 N HA -0.049 4.691 4.740 0.000 0.000 0.184 168 N C 1.789 177.301 175.510 0.005 0.000 1.018 168 N CA 1.477 54.520 53.050 -0.011 0.000 0.858 168 N CB -0.233 38.243 38.487 -0.017 0.000 0.989 168 N HN 0.447 nan 8.380 nan 0.000 0.426 169 I N 0.957 121.547 120.570 0.034 0.000 2.202 169 I HA -0.211 3.959 4.170 0.000 0.000 0.242 169 I C 2.110 178.314 176.117 0.145 0.000 1.091 169 I CA 0.735 62.093 61.300 0.097 0.000 1.368 169 I CB -0.192 37.862 38.000 0.089 0.000 1.058 169 I HN 0.033 nan 8.210 nan 0.000 0.410 170 L N 0.175 121.447 121.223 0.082 0.000 2.046 170 L HA -0.235 4.105 4.340 0.000 0.000 0.208 170 L C 2.508 179.412 176.870 0.057 0.000 1.077 170 L CA 1.411 56.298 54.840 0.078 0.000 0.747 170 L CB -0.472 41.618 42.059 0.051 0.000 0.896 170 L HN 0.265 nan 8.230 nan 0.000 0.432 171 L N -1.137 120.095 121.223 0.016 0.000 2.093 171 L HA -0.229 4.111 4.340 0.000 0.000 0.208 171 L C 2.612 179.423 176.870 -0.099 0.000 1.085 171 L CA 1.114 55.946 54.840 -0.014 0.000 0.755 171 L CB -0.354 41.696 42.059 -0.014 0.000 0.904 171 L HN 0.364 nan 8.230 nan 0.000 0.435 172 M N -0.878 118.643 119.600 -0.131 0.000 2.213 172 M HA -0.198 4.282 4.480 0.000 0.000 0.263 172 M C 1.529 177.475 176.300 -0.589 0.000 1.062 172 M CA 1.625 56.742 55.300 -0.305 0.000 1.105 172 M CB -0.108 32.330 32.600 -0.271 0.000 1.385 172 M HN 0.283 nan 8.290 nan 0.000 0.417 173 H N -0.143 118.773 119.070 -0.256 0.000 2.567 173 H HA 0.091 4.647 4.556 0.000 0.000 0.294 173 H C -0.336 174.900 175.328 -0.154 0.000 1.050 173 H CA 0.230 56.140 56.048 -0.230 0.000 1.168 173 H CB -0.324 29.399 29.762 -0.065 0.000 1.422 173 H HN 0.501 nan 8.280 nan 0.000 0.562 174 H N -1.508 117.605 119.070 0.071 0.000 2.862 174 H HA -0.132 4.425 4.556 0.000 0.000 0.290 174 H C 0.645 176.009 175.328 0.059 0.000 1.211 174 H CA 0.476 56.556 56.048 0.054 0.000 1.140 174 H CB -1.990 27.798 29.762 0.043 0.000 1.341 174 H HN 0.500 nan 8.280 nan 0.000 0.392 175 A N 1.002 123.897 122.820 0.125 0.000 2.498 175 A HA 0.104 4.424 4.320 0.000 0.000 0.239 175 A C 1.124 178.754 177.584 0.077 0.000 1.068 175 A CA 0.005 52.099 52.037 0.094 0.000 0.766 175 A CB 0.298 19.338 19.000 0.067 0.000 1.003 175 A HN 0.433 nan 8.150 nan 0.000 0.497 176 N N 1.234 119.972 118.700 0.064 0.000 2.412 176 N HA -0.067 4.673 4.740 0.000 0.000 0.279 176 N C 1.473 176.990 175.510 0.013 0.000 1.287 176 N CA 0.323 53.401 53.050 0.046 0.000 0.948 176 N CB 0.334 38.847 38.487 0.045 0.000 1.255 176 N HN 0.747 nan 8.380 nan 0.000 0.485 177 R N 2.584 123.095 120.500 0.018 0.000 2.148 177 R HA -0.031 4.309 4.340 0.000 0.000 0.227 177 R C -0.247 176.032 176.300 -0.035 0.000 1.103 177 R CA 1.152 57.247 56.100 -0.009 0.000 0.983 177 R CB 0.144 30.460 30.300 0.027 0.000 0.874 177 R HN 0.273 nan 8.270 nan 0.000 0.451 178 D N 1.047 121.441 120.400 -0.010 0.000 2.388 178 D HA 0.227 4.867 4.640 0.000 0.000 0.221 178 D C -0.238 176.061 176.300 -0.001 0.000 1.133 178 D CA 0.092 54.088 54.000 -0.007 0.000 0.831 178 D CB 0.901 41.710 40.800 0.016 0.000 0.962 178 D HN 0.383 nan 8.370 nan 0.000 0.502 179 A N 0.753 123.567 122.820 -0.010 0.000 2.531 179 A HA 0.087 4.407 4.320 0.000 0.000 0.236 179 A C 0.424 178.108 177.584 0.166 0.000 1.062 179 A CA 0.357 52.437 52.037 0.072 0.000 0.760 179 A CB 0.337 19.404 19.000 0.113 0.000 0.995 179 A HN 0.105 nan 8.150 nan 0.000 0.501 180 Q N 0.917 120.810 119.800 0.155 0.000 2.312 180 Q HA 0.384 4.724 4.340 0.000 0.000 0.263 180 Q C -0.728 175.269 176.000 -0.005 0.000 0.995 180 Q CA -0.903 54.971 55.803 0.119 0.000 0.853 180 Q CB 1.813 30.561 28.738 0.017 0.000 1.300 180 Q HN 0.897 nan 8.270 nan 0.000 0.448 181 D N 0.551 120.850 120.400 -0.168 0.000 2.440 181 D HA -0.008 4.632 4.640 0.000 0.000 0.269 181 D C 0.146 176.326 176.300 -0.201 0.000 1.249 181 D CA -0.299 53.513 54.000 -0.314 0.000 1.055 181 D CB 0.481 40.976 40.800 -0.508 0.000 1.104 181 D HN 0.294 nan 8.370 nan 0.000 0.561 182 D N -1.138 119.146 120.400 -0.193 0.000 2.263 182 D HA -0.102 4.538 4.640 0.000 0.000 0.208 182 D C 0.839 177.007 176.300 -0.220 0.000 0.971 182 D CA 1.024 54.930 54.000 -0.157 0.000 0.867 182 D CB -0.049 40.677 40.800 -0.123 0.000 0.929 182 D HN 0.419 nan 8.370 nan 0.000 0.492 183 K N 0.526 120.733 120.400 -0.321 0.000 2.437 183 K HA 0.024 4.344 4.320 0.000 0.000 0.205 183 K C -0.428 175.933 176.600 -0.398 0.000 1.026 183 K CA -0.140 55.805 56.287 -0.570 0.000 1.153 183 K CB 0.828 32.887 32.500 -0.734 0.000 0.863 183 K HN -0.160 nan 8.250 nan 0.000 0.502 184 D N 1.566 121.825 120.400 -0.235 0.000 2.983 184 D HA -0.170 4.470 4.640 0.000 0.000 0.225 184 D C -0.749 175.420 176.300 -0.217 0.000 1.174 184 D CA 1.201 55.103 54.000 -0.164 0.000 0.831 184 D CB -1.059 39.676 40.800 -0.107 0.000 1.104 184 D HN 0.477 nan 8.370 nan 0.000 0.421 185 E N 0.505 120.554 120.200 -0.251 0.000 2.259 185 E HA 0.374 4.724 4.350 0.000 0.000 0.281 185 E C 0.948 177.595 176.600 0.078 0.000 1.027 185 E CA -0.245 56.008 56.400 -0.244 0.000 0.838 185 E CB 0.953 30.553 29.700 -0.168 0.000 1.066 185 E HN 0.249 nan 8.360 nan 0.000 0.401 186 T N -0.346 114.278 114.554 0.117 0.000 2.881 186 T HA 0.213 4.563 4.350 0.000 0.000 0.278 186 T C -2.005 172.730 174.700 0.058 0.000 0.982 186 T CA -2.023 60.140 62.100 0.105 0.000 0.989 186 T CB 1.315 70.214 68.868 0.052 0.000 1.058 186 T HN 0.058 nan 8.240 nan 0.000 0.529 187 P HA -0.047 nan 4.420 nan 0.000 0.216 187 P C 1.674 178.950 177.300 -0.040 0.000 1.150 187 P CA 0.320 63.293 63.100 -0.212 0.000 0.837 187 P CB -0.051 31.460 31.700 -0.315 0.000 0.786 188 L N -1.492 119.723 121.223 -0.014 0.000 2.083 188 L HA -0.117 4.223 4.340 0.000 0.000 0.209 188 L C 2.165 179.065 176.870 0.051 0.000 1.083 188 L CA 1.696 56.541 54.840 0.007 0.000 0.752 188 L CB -1.428 40.638 42.059 0.013 0.000 0.899 188 L HN -0.130 nan 8.230 nan 0.000 0.433 189 F N -0.446 119.492 119.950 -0.019 0.000 2.134 189 F HA -0.219 4.308 4.527 0.000 0.000 0.299 189 F C 2.068 177.869 175.800 0.001 0.000 1.097 189 F CA 1.785 59.785 58.000 0.001 0.000 1.264 189 F CB -0.166 38.841 39.000 0.011 0.000 1.001 189 F HN 0.040 nan 8.300 nan 0.000 0.479 190 L N -0.354 120.966 121.223 0.161 0.000 2.093 190 L HA -0.169 4.172 4.340 0.000 0.000 0.208 190 L C 2.766 179.615 176.870 -0.034 0.000 1.085 190 L CA 1.048 55.919 54.840 0.051 0.000 0.755 190 L CB -1.247 40.836 42.059 0.039 0.000 0.904 190 L HN 0.233 nan 8.230 nan 0.000 0.435 191 A N 0.145 122.943 122.820 -0.035 0.000 1.933 191 A HA -0.122 4.198 4.320 0.000 0.000 0.218 191 A C 2.526 180.071 177.584 -0.065 0.000 1.175 191 A CA 1.650 53.658 52.037 -0.047 0.000 0.628 191 A CB -0.532 18.435 19.000 -0.054 0.000 0.814 191 A HN 0.394 nan 8.150 nan 0.000 0.444 192 A N -0.408 122.352 122.820 -0.099 0.000 1.897 192 A HA -0.103 4.217 4.320 0.000 0.000 0.215 192 A C 2.251 179.810 177.584 -0.041 0.000 1.181 192 A CA 1.547 53.530 52.037 -0.090 0.000 0.620 192 A CB -0.452 18.445 19.000 -0.172 0.000 0.821 192 A HN 0.533 nan 8.150 nan 0.000 0.443 193 R N -0.376 120.007 120.500 -0.196 0.000 2.092 193 R HA -0.095 4.245 4.340 0.000 0.000 0.231 193 R C 0.739 177.074 176.300 0.059 0.000 1.119 193 R CA 1.494 57.505 56.100 -0.148 0.000 0.970 193 R CB -0.035 30.121 30.300 -0.241 0.000 0.864 193 R HN 0.344 nan 8.270 nan 0.000 0.440 194 E N -0.463 119.755 120.200 0.029 0.000 2.444 194 E HA 0.111 4.461 4.350 0.000 0.000 0.191 194 E C 0.265 176.841 176.600 -0.041 0.000 1.041 194 E CA 0.562 56.989 56.400 0.044 0.000 0.883 194 E CB 0.769 30.490 29.700 0.034 0.000 1.024 194 E HN 0.537 nan 8.360 nan 0.000 0.470 195 G N 1.874 110.565 108.800 -0.181 0.000 2.351 195 G HA2 -0.258 3.702 3.960 0.000 0.000 0.297 195 G HA3 -0.258 3.702 3.960 0.000 0.000 0.297 195 G C -0.022 174.760 174.900 -0.197 0.000 1.054 195 G CA 0.524 45.326 45.100 -0.496 0.000 1.123 195 G HN 0.123 nan 8.290 nan 0.000 0.512 196 S N -0.158 115.484 115.700 -0.098 0.000 2.457 196 S HA 0.370 4.840 4.470 0.000 0.000 0.216 196 S C 0.838 175.429 174.600 -0.016 0.000 1.392 196 S CA -0.331 57.848 58.200 -0.036 0.000 1.102 196 S CB 0.593 63.777 63.200 -0.026 0.000 1.114 196 S HN 0.514 nan 8.310 nan 0.000 0.484 197 Y N 3.289 123.532 120.300 -0.095 0.000 2.097 197 Y HA -0.259 4.291 4.550 0.000 0.000 0.282 197 Y C 1.911 177.780 175.900 -0.052 0.000 1.152 197 Y CA 2.037 60.094 58.100 -0.072 0.000 1.136 197 Y CB 0.076 38.495 38.460 -0.068 0.000 0.975 197 Y HN 0.443 nan 8.280 nan 0.000 0.498 198 E N 0.352 120.547 120.200 -0.007 0.000 2.077 198 E HA -0.190 4.160 4.350 0.000 0.000 0.193 198 E C 2.296 178.816 176.600 -0.133 0.000 0.989 198 E CA 1.392 57.746 56.400 -0.078 0.000 0.800 198 E CB -0.605 29.108 29.700 0.021 0.000 0.746 198 E HN 0.571 nan 8.360 nan 0.000 0.452 199 A N 0.300 123.065 122.820 -0.092 0.000 1.930 199 A HA -0.153 4.167 4.320 0.000 0.000 0.217 199 A C 2.316 179.826 177.584 -0.123 0.000 1.175 199 A CA 1.656 53.643 52.037 -0.083 0.000 0.627 199 A CB -0.537 18.436 19.000 -0.045 0.000 0.815 199 A HN 0.192 nan 8.150 nan 0.000 0.443 200 S N -0.425 115.176 115.700 -0.165 0.000 2.368 200 S HA -0.168 4.302 4.470 0.000 0.000 0.225 200 S C 2.014 176.481 174.600 -0.222 0.000 1.030 200 S CA 1.636 59.728 58.200 -0.179 0.000 0.999 200 S CB -0.239 62.845 63.200 -0.193 0.000 0.844 200 S HN 0.689 nan 8.310 nan 0.000 0.459 201 K N 1.358 121.561 120.400 -0.328 0.000 2.057 201 K HA -0.047 4.273 4.320 0.000 0.000 0.207 201 K C 2.228 178.708 176.600 -0.201 0.000 1.049 201 K CA 1.129 57.235 56.287 -0.301 0.000 0.931 201 K CB -0.337 31.932 32.500 -0.384 0.000 0.714 201 K HN 0.293 nan 8.250 nan 0.000 0.440 202 A N 1.332 124.052 122.820 -0.167 0.000 1.902 202 A HA -0.135 4.185 4.320 0.000 0.000 0.217 202 A C 2.116 179.627 177.584 -0.121 0.000 1.181 202 A CA 1.314 53.277 52.037 -0.124 0.000 0.623 202 A CB -0.585 18.361 19.000 -0.090 0.000 0.818 202 A HN 0.319 nan 8.150 nan 0.000 0.443 203 L N -0.775 120.380 121.223 -0.113 0.000 2.056 203 L HA -0.153 4.187 4.340 0.000 0.000 0.207 203 L C 2.577 179.378 176.870 -0.114 0.000 1.078 203 L CA 1.000 55.785 54.840 -0.093 0.000 0.749 203 L CB -0.460 41.553 42.059 -0.077 0.000 0.901 203 L HN 0.370 nan 8.230 nan 0.000 0.433 204 L N -0.560 120.580 121.223 -0.139 0.000 2.046 204 L HA -0.231 4.109 4.340 0.000 0.000 0.208 204 L C 2.091 178.797 176.870 -0.274 0.000 1.077 204 L CA 1.046 55.791 54.840 -0.159 0.000 0.747 204 L CB -0.615 41.359 42.059 -0.142 0.000 0.896 204 L HN 0.275 nan 8.230 nan 0.000 0.432 205 D N -0.192 120.040 120.400 -0.279 0.000 2.309 205 D HA -0.135 4.505 4.640 0.000 0.000 0.212 205 D C 1.293 177.253 176.300 -0.566 0.000 0.968 205 D CA 0.931 54.703 54.000 -0.380 0.000 0.882 205 D CB -0.195 40.462 40.800 -0.238 0.000 0.918 205 D HN 0.313 nan 8.370 nan 0.000 0.503 206 N N -0.084 118.395 118.700 -0.368 0.000 2.279 206 N HA 0.025 4.765 4.740 0.000 0.000 0.226 206 N C -0.318 175.198 175.510 0.010 0.000 1.126 206 N CA -0.131 52.805 53.050 -0.190 0.000 0.846 206 N CB 0.392 38.859 38.487 -0.034 0.000 1.050 206 N HN 0.060 nan 8.380 nan 0.000 0.502 207 F N -0.609 119.333 119.950 -0.014 0.000 3.074 207 F HA -0.270 4.257 4.527 0.000 0.000 0.289 207 F C 0.805 176.600 175.800 -0.008 0.000 0.863 207 F CA -0.036 57.959 58.000 -0.009 0.000 1.121 207 F CB -2.392 36.606 39.000 -0.003 0.000 1.169 207 F HN -0.026 nan 8.300 nan 0.000 0.570 208 A N 0.573 123.435 122.820 0.071 0.000 2.498 208 A HA 0.298 4.618 4.320 0.000 0.000 0.239 208 A C 0.733 178.351 177.584 0.056 0.000 1.068 208 A CA -0.010 52.056 52.037 0.049 0.000 0.766 208 A CB 0.192 19.192 19.000 -0.000 0.000 1.003 208 A HN 0.353 nan 8.150 nan 0.000 0.497 209 N N 1.384 120.117 118.700 0.055 0.000 2.399 209 N HA 0.002 4.742 4.740 0.000 0.000 0.259 209 N C 1.371 176.910 175.510 0.048 0.000 1.160 209 N CA -0.251 52.831 53.050 0.054 0.000 0.946 209 N CB 0.542 39.057 38.487 0.047 0.000 1.156 209 N HN 0.666 nan 8.380 nan 0.000 0.489 210 R N 2.511 123.038 120.500 0.046 0.000 2.316 210 R HA 0.036 4.376 4.340 0.000 0.000 0.202 210 R C -0.200 176.137 176.300 0.062 0.000 1.029 210 R CA 0.717 56.848 56.100 0.050 0.000 1.018 210 R CB 0.154 30.475 30.300 0.035 0.000 0.888 210 R HN 0.390 nan 8.270 nan 0.000 0.471 211 E N 1.194 121.426 120.200 0.053 0.000 2.474 211 E HA 0.184 4.534 4.350 0.000 0.000 0.194 211 E C 0.561 177.191 176.600 0.049 0.000 1.041 211 E CA -0.032 56.398 56.400 0.050 0.000 0.874 211 E CB 0.225 29.948 29.700 0.039 0.000 0.914 211 E HN 0.372 nan 8.360 nan 0.000 0.498 212 I N 3.177 123.777 120.570 0.050 0.000 2.505 212 I HA -0.031 4.139 4.170 0.000 0.000 0.287 212 I C 0.980 177.118 176.117 0.034 0.000 1.104 212 I CA 0.045 61.365 61.300 0.033 0.000 1.387 212 I CB 0.341 38.357 38.000 0.027 0.000 1.404 212 I HN -0.095 nan 8.210 nan 0.000 0.528 213 T N 1.630 116.188 114.554 0.007 0.000 2.874 213 T HA 0.298 4.648 4.350 0.000 0.000 0.281 213 T C -0.068 174.545 174.700 -0.145 0.000 0.994 213 T CA -1.035 61.051 62.100 -0.022 0.000 1.015 213 T CB 1.608 70.478 68.868 0.003 0.000 1.028 213 T HN 0.575 nan 8.240 nan 0.000 0.523 214 D N -0.855 119.373 120.400 -0.286 0.000 2.440 214 D HA 0.055 4.695 4.640 0.000 0.000 0.269 214 D C 1.343 177.609 176.300 -0.057 0.000 1.249 214 D CA -0.341 53.446 54.000 -0.355 0.000 1.055 214 D CB -0.308 40.066 40.800 -0.710 0.000 1.104 214 D HN 0.949 nan 8.370 nan 0.000 0.561 215 H N -2.400 116.551 119.070 -0.198 0.000 2.543 215 H HA 0.005 4.561 4.556 0.000 0.000 0.286 215 H C 0.879 176.161 175.328 -0.077 0.000 1.037 215 H CA 0.504 56.485 56.048 -0.112 0.000 1.250 215 H CB -0.062 29.644 29.762 -0.092 0.000 1.373 215 H HN 0.034 nan 8.280 nan 0.000 0.580 216 M N 1.133 120.617 119.600 -0.193 0.000 2.560 216 M HA 0.113 4.593 4.480 0.000 0.000 0.297 216 M C -0.259 175.994 176.300 -0.077 0.000 1.201 216 M CA 0.051 55.219 55.300 -0.220 0.000 0.973 216 M CB -0.065 32.382 32.600 -0.254 0.000 1.401 216 M HN 0.220 nan 8.290 nan 0.000 0.497 217 D N 1.283 121.657 120.400 -0.045 0.000 2.945 217 D HA -0.180 4.460 4.640 0.000 0.000 0.225 217 D C -0.008 176.306 176.300 0.024 0.000 1.158 217 D CA 0.794 54.787 54.000 -0.012 0.000 0.805 217 D CB -0.589 40.203 40.800 -0.013 0.000 1.098 217 D HN 0.384 nan 8.370 nan 0.000 0.426 218 R N 0.062 120.592 120.500 0.051 0.000 2.297 218 R HA 0.559 4.899 4.340 0.000 0.000 0.308 218 R C 0.277 176.727 176.300 0.249 0.000 1.029 218 R CA -0.631 55.561 56.100 0.154 0.000 0.929 218 R CB 1.061 31.508 30.300 0.246 0.000 1.046 218 R HN 0.122 nan 8.270 nan 0.000 0.461 219 L N 4.664 126.018 121.223 0.217 0.000 2.421 219 L HA 0.240 4.580 4.340 0.000 0.000 0.263 219 L C -1.421 175.614 176.870 0.275 0.000 1.122 219 L CA -1.965 53.008 54.840 0.222 0.000 0.804 219 L CB 1.053 43.182 42.059 0.117 0.000 1.150 219 L HN 0.361 nan 8.230 nan 0.000 0.457 220 P HA -0.167 nan 4.420 nan 0.000 0.216 220 P C 1.379 178.643 177.300 -0.060 0.000 1.150 220 P CA 1.179 64.293 63.100 0.024 0.000 0.843 220 P CB 0.055 31.794 31.700 0.065 0.000 0.787 221 R N -0.221 120.288 120.500 0.015 0.000 2.120 221 R HA -0.140 4.200 4.340 0.000 0.000 0.234 221 R C 1.475 177.773 176.300 -0.004 0.000 1.123 221 R CA 1.607 57.711 56.100 0.007 0.000 0.975 221 R CB -0.513 29.805 30.300 0.030 0.000 0.866 221 R HN 0.114 nan 8.270 nan 0.000 0.446 222 D N -0.121 120.291 120.400 0.020 0.000 2.097 222 D HA -0.149 4.491 4.640 0.000 0.000 0.197 222 D C 1.775 178.055 176.300 -0.032 0.000 0.984 222 D CA 1.081 55.092 54.000 0.019 0.000 0.826 222 D CB -0.329 40.513 40.800 0.071 0.000 0.973 222 D HN 0.100 nan 8.370 nan 0.000 0.460 223 V N 0.751 120.613 119.914 -0.085 0.000 2.626 223 V HA -0.124 3.996 4.120 0.000 0.000 0.252 223 V C 2.087 178.044 176.094 -0.228 0.000 1.067 223 V CA 1.877 64.066 62.300 -0.184 0.000 1.081 223 V CB -0.279 31.284 31.823 -0.434 0.000 0.686 223 V HN 0.161 nan 8.190 nan 0.000 0.468 224 A N -1.076 121.633 122.820 -0.186 0.000 1.897 224 A HA -0.148 4.172 4.320 0.000 0.000 0.215 224 A C 2.532 180.002 177.584 -0.191 0.000 1.181 224 A CA 1.942 53.890 52.037 -0.148 0.000 0.620 224 A CB -0.866 18.118 19.000 -0.028 0.000 0.821 224 A HN 0.550 nan 8.150 nan 0.000 0.443 225 S N -0.466 115.170 115.700 -0.107 0.000 2.356 225 S HA -0.222 4.248 4.470 0.000 0.000 0.223 225 S C 2.045 176.577 174.600 -0.114 0.000 1.032 225 S CA 1.699 59.858 58.200 -0.069 0.000 1.005 225 S CB -0.366 62.832 63.200 -0.002 0.000 0.867 225 S HN 0.676 nan 8.310 nan 0.000 0.449 226 E N 0.257 120.386 120.200 -0.118 0.000 2.160 226 E HA -0.134 4.217 4.350 0.000 0.000 0.195 226 E C 1.738 178.228 176.600 -0.184 0.000 0.991 226 E CA 0.862 57.195 56.400 -0.111 0.000 0.810 226 E CB -0.025 29.627 29.700 -0.081 0.000 0.742 226 E HN 0.464 nan 8.360 nan 0.000 0.466 227 R N -0.074 120.223 120.500 -0.338 0.000 2.359 227 R HA 0.200 4.540 4.340 0.000 0.000 0.231 227 R C 0.439 176.407 176.300 -0.554 0.000 0.913 227 R CA 0.173 55.978 56.100 -0.492 0.000 1.075 227 R CB 0.147 29.984 30.300 -0.771 0.000 1.087 227 R HN 0.192 nan 8.270 nan 0.000 0.515 228 L N 1.016 121.976 121.223 -0.438 0.000 3.865 228 L HA -0.211 4.129 4.340 0.000 0.000 0.408 228 L C -0.653 175.842 176.870 -0.625 0.000 1.209 228 L CA 0.323 54.817 54.840 -0.576 0.000 0.940 228 L CB -1.842 40.049 42.059 -0.280 0.000 1.971 228 L HN 0.402 nan 8.230 nan 0.000 0.899 229 H N 0.132 118.958 119.070 -0.407 0.000 2.799 229 H HA 0.210 4.766 4.556 0.000 0.000 0.225 229 H C 1.606 176.821 175.328 -0.188 0.000 1.904 229 H CA -0.334 55.569 56.048 -0.242 0.000 1.344 229 H CB -0.071 29.618 29.762 -0.123 0.000 1.744 229 H HN 0.276 nan 8.280 nan 0.000 0.542 230 H N 0.832 119.966 119.070 0.107 0.000 2.390 230 H HA -0.145 4.411 4.556 0.000 0.000 0.298 230 H C 1.480 176.846 175.328 0.063 0.000 1.106 230 H CA 1.574 57.658 56.048 0.060 0.000 1.297 230 H CB 0.135 29.915 29.762 0.030 0.000 1.375 230 H HN 0.591 nan 8.280 nan 0.000 0.509 231 D N 1.022 121.511 120.400 0.149 0.000 2.117 231 D HA -0.138 4.503 4.640 0.000 0.000 0.197 231 D C 2.189 178.635 176.300 0.244 0.000 0.987 231 D CA 0.753 54.819 54.000 0.109 0.000 0.829 231 D CB -0.789 39.957 40.800 -0.090 0.000 0.961 231 D HN 0.380 nan 8.370 nan 0.000 0.460 232 I N 0.390 121.096 120.570 0.226 0.000 2.439 232 I HA -0.174 3.997 4.170 0.000 0.000 0.251 232 I C 2.499 178.681 176.117 0.109 0.000 1.139 232 I CA 0.342 61.750 61.300 0.180 0.000 1.438 232 I CB 0.020 38.091 38.000 0.118 0.000 1.085 232 I HN -0.092 nan 8.210 nan 0.000 0.427 233 V N 0.973 120.953 119.914 0.109 0.000 2.343 233 V HA -0.255 3.865 4.120 0.000 0.000 0.247 233 V C 2.568 178.711 176.094 0.082 0.000 1.051 233 V CA 1.801 64.152 62.300 0.085 0.000 1.036 233 V CB -0.725 31.161 31.823 0.105 0.000 0.654 233 V HN 0.374 nan 8.190 nan 0.000 0.451 234 R N -0.688 119.874 120.500 0.103 0.000 2.081 234 R HA -0.145 4.195 4.340 0.000 0.000 0.235 234 R C 2.253 178.599 176.300 0.076 0.000 1.131 234 R CA 1.424 57.575 56.100 0.084 0.000 0.960 234 R CB -0.563 29.790 30.300 0.089 0.000 0.856 234 R HN 0.352 nan 8.270 nan 0.000 0.436 235 L N 1.184 122.466 121.223 0.099 0.000 2.012 235 L HA -0.160 4.181 4.340 0.000 0.000 0.210 235 L C 2.010 178.886 176.870 0.011 0.000 1.073 235 L CA 1.658 56.530 54.840 0.052 0.000 0.748 235 L CB -0.349 41.722 42.059 0.019 0.000 0.891 235 L HN 0.135 nan 8.230 nan 0.000 0.431 236 L N -0.929 120.304 121.223 0.017 0.000 2.275 236 L HA -0.104 4.236 4.340 0.000 0.000 0.215 236 L C 0.774 177.654 176.870 0.018 0.000 1.119 236 L CA 0.260 55.106 54.840 0.009 0.000 0.790 236 L CB -0.590 41.478 42.059 0.015 0.000 0.919 236 L HN 0.285 nan 8.230 nan 0.000 0.443 237 D N 0.000 120.416 120.400 0.027 0.000 6.856 237 D HA 0.000 4.640 4.640 0.000 0.000 0.175 237 D CA 0.000 54.016 54.000 0.026 0.000 0.868 237 D CB 0.000 40.819 40.800 0.031 0.000 0.688 237 D HN 0.000 nan 8.370 nan 0.000 0.683