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 3m2w_1_A DATA FIRST_RESID 47 DATA SEQUENCE HVKSGLQIKK NAIIDDYKVT SQVLGLGING KVLQIFNKRT QEKFALKMLQ DATA SEQUENCE DCPKARREVE LHWRASQCPH IVRIVDVYEN LYAGRKCLLI VMECLDGGEL DATA SEQUENCE FSRIQDRGDQ AFTEREASEI MKSIGEAIQY LHSINIAHRD VKPENLLYTS DATA SEQUENCE KRPNAILKLT DFGFAKETTX XXXXXXXXXX XXXXXXXXXX GEKYDKSCDM DATA SEQUENCE WSLGVIMYIL LCGYPPFYSX XXXXXXPGMK TRIRMGQYEF PNPEWSEVSE DATA SEQUENCE EVKMLIRNLL KTEPTQRMTI TEFMNHPWIM QSTKVPQTPL HTSRVLKEDK DATA SEQUENCE ERWEDVKEEM TSALATMR 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 47 H HA 0.000 nan 4.556 nan 0.000 0.296 47 H C 0.000 175.333 175.328 0.009 0.000 0.993 47 H CA 0.000 56.050 56.048 0.004 0.000 1.023 47 H CB 0.000 29.764 29.762 0.004 0.000 1.292 48 V N 2.693 122.616 119.914 0.016 0.000 2.495 48 V HA 0.589 4.710 4.120 0.002 0.000 0.298 48 V C -0.255 175.860 176.094 0.035 0.000 1.031 48 V CA -0.534 61.781 62.300 0.025 0.000 0.871 48 V CB 1.374 33.212 31.823 0.025 0.000 0.988 48 V HN 0.936 nan 8.190 nan 0.000 0.432 49 K N 2.409 122.839 120.400 0.050 0.000 2.350 49 K HA 0.673 4.994 4.320 0.002 0.000 0.241 49 K C -0.329 176.341 176.600 0.117 0.000 0.994 49 K CA -0.656 55.672 56.287 0.069 0.000 0.839 49 K CB 1.909 34.439 32.500 0.049 0.000 1.244 49 K HN 0.655 nan 8.250 nan 0.000 0.443 50 S N -0.098 115.700 115.700 0.164 0.000 2.576 50 S HA 0.344 4.816 4.470 0.002 0.000 0.276 50 S C 0.497 175.308 174.600 0.351 0.000 1.339 50 S CA -0.602 57.724 58.200 0.209 0.000 1.039 50 S CB 0.842 64.171 63.200 0.215 0.000 0.902 50 S HN 0.693 nan 8.310 nan 0.000 0.516 51 G N 0.583 109.500 108.800 0.195 0.000 2.528 51 G HA2 0.487 4.449 3.960 0.002 0.000 0.289 51 G HA3 0.487 4.449 3.960 0.002 0.000 0.289 51 G C -0.677 174.103 174.900 -0.200 0.000 1.192 51 G CA -0.975 44.196 45.100 0.119 0.000 0.921 51 G HN 0.802 nan 8.290 nan 0.000 0.512 52 L N -0.026 120.842 121.223 -0.592 0.000 2.361 52 L HA 0.378 4.719 4.340 0.002 0.000 0.278 52 L C 0.244 176.768 176.870 -0.577 0.000 1.113 52 L CA -0.252 53.932 54.840 -1.093 0.000 0.849 52 L CB 1.105 42.590 42.059 -0.956 0.000 1.155 52 L HN 0.486 nan 8.230 nan 0.000 0.452 53 Q N 5.174 124.642 119.800 -0.553 0.000 2.430 53 Q HA 0.426 4.768 4.340 0.002 0.000 0.245 53 Q C -0.888 174.903 176.000 -0.349 0.000 1.021 53 Q CA -0.109 55.489 55.803 -0.343 0.000 0.867 53 Q CB 0.466 29.052 28.738 -0.253 0.000 1.210 53 Q HN 0.709 nan 8.270 nan 0.000 0.487 54 I N 4.186 124.584 120.570 -0.287 0.000 2.517 54 I HA 0.047 4.218 4.170 0.002 0.000 0.285 54 I C 0.415 176.385 176.117 -0.246 0.000 1.106 54 I CA 0.039 61.183 61.300 -0.260 0.000 1.402 54 I CB 0.451 38.342 38.000 -0.182 0.000 1.399 54 I HN 0.417 nan 8.210 nan 0.000 0.535 55 K N 6.610 126.799 120.400 -0.352 0.000 2.270 55 K HA 0.190 4.512 4.320 0.002 0.000 0.276 55 K C 0.508 177.016 176.600 -0.154 0.000 1.023 55 K CA -0.641 55.445 56.287 -0.335 0.000 0.955 55 K CB 1.271 33.365 32.500 -0.676 0.000 0.975 55 K HN 0.398 nan 8.250 nan 0.000 0.471 56 K N 1.208 121.574 120.400 -0.057 0.000 2.354 56 K HA 0.009 4.330 4.320 0.002 0.000 0.194 56 K C 0.534 177.183 176.600 0.082 0.000 1.045 56 K CA 0.241 56.539 56.287 0.019 0.000 1.026 56 K CB -0.091 32.408 32.500 -0.001 0.000 0.866 56 K HN 0.740 nan 8.250 nan 0.000 0.530 57 N N 1.648 120.406 118.700 0.097 0.000 2.381 57 N HA -0.007 4.734 4.740 0.002 0.000 0.241 57 N C -0.201 175.429 175.510 0.200 0.000 1.279 57 N CA 0.091 53.219 53.050 0.129 0.000 0.896 57 N CB 0.715 39.272 38.487 0.115 0.000 1.118 57 N HN -0.112 nan 8.380 nan 0.000 0.438 58 A N 1.829 124.719 122.820 0.115 0.000 2.520 58 A HA 0.075 4.397 4.320 0.002 0.000 0.245 58 A C 1.499 179.091 177.584 0.014 0.000 1.072 58 A CA -0.556 51.520 52.037 0.065 0.000 0.761 58 A CB -0.220 18.804 19.000 0.041 0.000 1.004 58 A HN 0.874 nan 8.150 nan 0.000 0.499 59 I N 2.924 123.398 120.570 -0.160 0.000 2.361 59 I HA -0.203 3.968 4.170 0.002 0.000 0.251 59 I C 1.937 177.970 176.117 -0.141 0.000 1.133 59 I CA 1.602 62.619 61.300 -0.470 0.000 1.413 59 I CB -0.053 37.516 38.000 -0.719 0.000 1.073 59 I HN 0.837 nan 8.210 nan 0.000 0.424 60 I N -2.073 118.461 120.570 -0.061 0.000 3.083 60 I HA -0.176 3.995 4.170 0.002 0.000 0.273 60 I C 1.067 177.193 176.117 0.015 0.000 1.297 60 I CA 1.011 62.312 61.300 0.001 0.000 1.452 60 I CB -0.842 37.165 38.000 0.012 0.000 1.078 60 I HN 0.120 nan 8.210 nan 0.000 0.484 61 D N 1.715 122.125 120.400 0.017 0.000 2.269 61 D HA -0.093 4.548 4.640 0.002 0.000 0.208 61 D C 1.389 177.685 176.300 -0.007 0.000 0.963 61 D CA 0.953 54.965 54.000 0.020 0.000 0.864 61 D CB 0.024 40.849 40.800 0.042 0.000 0.936 61 D HN 0.498 nan 8.370 nan 0.000 0.505 62 D N -1.720 118.667 120.400 -0.022 0.000 2.469 62 D HA 0.061 4.702 4.640 0.002 0.000 0.240 62 D C -0.146 175.901 176.300 -0.422 0.000 1.087 62 D CA 0.255 54.144 54.000 -0.186 0.000 0.876 62 D CB 0.788 41.524 40.800 -0.105 0.000 1.160 62 D HN 0.183 nan 8.370 nan 0.000 0.497 63 Y N -0.323 119.958 120.300 -0.031 0.000 2.553 63 Y HA 0.290 4.841 4.550 0.002 0.000 0.347 63 Y C 0.057 175.973 175.900 0.027 0.000 1.019 63 Y CA -1.081 57.022 58.100 0.004 0.000 1.032 63 Y CB 1.789 40.207 38.460 -0.069 0.000 1.284 63 Y HN -0.501 nan 8.280 nan 0.000 0.466 64 K N 2.028 122.591 120.400 0.272 0.000 2.262 64 K HA 0.713 5.034 4.320 0.002 0.000 0.282 64 K C -1.537 175.188 176.600 0.208 0.000 1.066 64 K CA -0.383 56.041 56.287 0.228 0.000 0.901 64 K CB 0.073 32.739 32.500 0.276 0.000 1.089 64 K HN 0.538 nan 8.250 nan 0.000 0.476 65 V N 3.617 123.595 119.914 0.108 0.000 2.577 65 V HA 0.578 4.700 4.120 0.002 0.000 0.303 65 V C 0.907 177.027 176.094 0.045 0.000 1.042 65 V CA -0.461 61.859 62.300 0.034 0.000 0.872 65 V CB 1.305 33.094 31.823 -0.056 0.000 0.998 65 V HN 1.087 nan 8.190 nan 0.000 0.423 66 T N 0.977 115.563 114.554 0.054 0.000 2.816 66 T HA 0.411 4.762 4.350 0.002 0.000 0.282 66 T C 1.455 176.178 174.700 0.039 0.000 0.993 66 T CA 0.491 62.626 62.100 0.057 0.000 0.994 66 T CB 0.610 69.519 68.868 0.070 0.000 1.025 66 T HN 0.819 nan 8.240 nan 0.000 0.529 67 S N 0.407 116.143 115.700 0.059 0.000 2.374 67 S HA -0.175 4.297 4.470 0.002 0.000 0.227 67 S C 2.542 177.187 174.600 0.075 0.000 1.037 67 S CA 2.762 61.014 58.200 0.086 0.000 1.024 67 S CB -0.942 62.308 63.200 0.083 0.000 0.861 67 S HN 1.016 nan 8.310 nan 0.000 0.456 68 Q N 0.824 120.657 119.800 0.055 0.000 1.975 68 Q HA 0.013 4.354 4.340 0.002 0.000 0.205 68 Q C 2.756 178.769 176.000 0.022 0.000 0.990 68 Q CA 2.393 58.224 55.803 0.047 0.000 0.845 68 Q CB -1.952 26.812 28.738 0.045 0.000 0.913 68 Q HN 1.180 nan 8.270 nan 0.000 0.420 69 V N 0.554 120.468 119.914 0.001 0.000 2.380 69 V HA 0.007 4.128 4.120 0.002 0.000 0.251 69 V C 3.007 179.041 176.094 -0.100 0.000 1.063 69 V CA 3.773 66.049 62.300 -0.040 0.000 1.055 69 V CB -1.496 30.297 31.823 -0.051 0.000 0.657 69 V HN 1.042 nan 8.190 nan 0.000 0.455 70 L N -0.131 121.005 121.223 -0.146 0.000 2.201 70 L HA 0.242 4.584 4.340 0.002 0.000 0.212 70 L C 2.628 179.358 176.870 -0.233 0.000 1.105 70 L CA 2.792 57.403 54.840 -0.382 0.000 0.775 70 L CB -1.876 39.870 42.059 -0.523 0.000 0.913 70 L HN 0.597 nan 8.230 nan 0.000 0.440 71 G N -0.848 107.967 108.800 0.025 0.000 2.404 71 G HA2 0.122 4.083 3.960 0.002 0.000 0.213 71 G HA3 0.122 4.083 3.960 0.002 0.000 0.213 71 G C 1.718 176.660 174.900 0.070 0.000 1.189 71 G CA 1.881 47.062 45.100 0.135 0.000 0.796 71 G HN 1.084 nan 8.290 nan 0.000 0.532 72 L N 1.120 122.360 121.223 0.029 0.000 2.191 72 L HA 0.300 4.642 4.340 0.002 0.000 0.212 72 L C 2.912 179.785 176.870 0.005 0.000 1.103 72 L CA 2.490 57.342 54.840 0.021 0.000 0.769 72 L CB -1.646 40.420 42.059 0.013 0.000 0.908 72 L HN 0.375 nan 8.230 nan 0.000 0.438 73 G N -0.528 108.253 108.800 -0.032 0.000 2.394 73 G HA2 0.048 4.010 3.960 0.002 0.000 0.215 73 G HA3 0.048 4.010 3.960 0.002 0.000 0.215 73 G C 1.718 176.600 174.900 -0.030 0.000 1.165 73 G CA 2.034 47.099 45.100 -0.059 0.000 0.784 73 G HN 0.953 nan 8.290 nan 0.000 0.535 74 I N 1.402 121.975 120.570 0.006 0.000 2.286 74 I HA -0.036 4.135 4.170 0.002 0.000 0.248 74 I C 2.254 178.408 176.117 0.061 0.000 1.115 74 I CA 2.317 63.664 61.300 0.077 0.000 1.392 74 I CB -1.113 37.027 38.000 0.233 0.000 1.065 74 I HN 0.512 nan 8.210 nan 0.000 0.418 75 N N 0.246 118.979 118.700 0.055 0.000 2.396 75 N HA 0.111 4.853 4.740 0.002 0.000 0.180 75 N C 1.432 176.963 175.510 0.034 0.000 1.028 75 N CA 1.200 54.276 53.050 0.045 0.000 0.893 75 N CB 0.188 38.702 38.487 0.045 0.000 0.967 75 N HN 0.803 nan 8.380 nan 0.000 0.440 76 G N -0.942 107.873 108.800 0.026 0.000 2.200 76 G HA2 -0.077 3.885 3.960 0.002 0.000 0.145 76 G HA3 -0.077 3.885 3.960 0.002 0.000 0.145 76 G C -0.099 174.816 174.900 0.025 0.000 1.021 76 G CA 0.140 45.255 45.100 0.025 0.000 0.720 76 G HN 0.617 nan 8.290 nan 0.000 0.494 77 K N 0.415 120.825 120.400 0.017 0.000 2.205 77 K HA 0.831 5.152 4.320 0.002 0.000 0.279 77 K C 0.144 176.745 176.600 0.002 0.000 1.027 77 K CA -0.086 56.211 56.287 0.016 0.000 0.932 77 K CB 1.759 34.267 32.500 0.014 0.000 1.032 77 K HN 0.928 nan 8.250 nan 0.000 0.466 78 V N 2.003 121.923 119.914 0.011 0.000 2.350 78 V HA 0.726 4.847 4.120 0.002 0.000 0.276 78 V C 0.448 176.535 176.094 -0.011 0.000 1.028 78 V CA -0.297 62.003 62.300 -0.001 0.000 0.860 78 V CB 0.125 31.963 31.823 0.025 0.000 0.990 78 V HN 0.930 nan 8.190 nan 0.000 0.453 79 L N 3.437 124.635 121.223 -0.042 0.000 2.303 79 L HA 1.035 5.377 4.340 0.002 0.000 0.256 79 L C 0.313 177.118 176.870 -0.110 0.000 1.034 79 L CA -0.770 54.036 54.840 -0.056 0.000 0.832 79 L CB 1.011 43.041 42.059 -0.049 0.000 1.403 79 L HN 0.760 nan 8.230 nan 0.000 0.419 80 Q N 1.180 120.892 119.800 -0.148 0.000 2.286 80 Q HA 0.623 4.964 4.340 0.002 0.000 0.267 80 Q C -0.351 175.328 176.000 -0.535 0.000 1.028 80 Q CA 0.559 56.183 55.803 -0.298 0.000 0.901 80 Q CB 0.080 28.647 28.738 -0.284 0.000 1.183 80 Q HN 1.986 nan 8.270 nan 0.000 0.392 81 I N -1.938 118.315 120.570 -0.528 0.000 2.957 81 I HA 0.939 5.110 4.170 0.002 0.000 0.310 81 I C -1.056 174.756 176.117 -0.507 0.000 1.063 81 I CA -1.477 59.502 61.300 -0.534 0.000 1.033 81 I CB 2.264 40.142 38.000 -0.204 0.000 1.230 81 I HN 0.447 nan 8.210 nan 0.000 0.447 82 F N 2.010 122.106 119.950 0.243 0.000 2.493 82 F HA 0.407 4.935 4.527 0.002 0.000 0.329 82 F C 0.284 176.300 175.800 0.361 0.000 1.126 82 F CA -0.833 57.337 58.000 0.283 0.000 0.937 82 F CB 0.986 40.069 39.000 0.138 0.000 1.146 82 F HN 0.529 nan 8.300 nan 0.000 0.442 83 N N 3.101 122.151 118.700 0.582 0.000 2.412 83 N HA -0.020 4.722 4.740 0.002 0.000 0.258 83 N C 0.744 176.302 175.510 0.081 0.000 1.236 83 N CA 0.421 53.556 53.050 0.142 0.000 0.882 83 N CB 0.909 39.518 38.487 0.205 0.000 1.066 83 N HN 0.744 nan 8.380 nan 0.000 0.465 84 K N 3.047 123.409 120.400 -0.063 0.000 2.062 84 K HA -0.131 4.190 4.320 0.002 0.000 0.205 84 K C 1.926 178.522 176.600 -0.006 0.000 1.051 84 K CA 1.217 57.500 56.287 -0.006 0.000 0.941 84 K CB 0.071 32.550 32.500 -0.035 0.000 0.719 84 K HN 0.660 nan 8.250 nan 0.000 0.440 85 R N 0.552 121.033 120.500 -0.032 0.000 2.075 85 R HA -0.054 4.287 4.340 0.002 0.000 0.226 85 R C 2.062 178.371 176.300 0.015 0.000 1.114 85 R CA 1.931 58.024 56.100 -0.012 0.000 0.972 85 R CB -0.589 29.696 30.300 -0.025 0.000 0.869 85 R HN 0.119 nan 8.270 nan 0.000 0.437 86 T N -3.781 110.797 114.554 0.040 0.000 3.057 86 T HA 0.028 4.380 4.350 0.002 0.000 0.254 86 T C 1.063 175.814 174.700 0.085 0.000 1.094 86 T CA 0.539 62.681 62.100 0.069 0.000 1.088 86 T CB 0.342 69.274 68.868 0.107 0.000 0.934 86 T HN 0.279 nan 8.240 nan 0.000 0.497 87 Q N -0.574 119.291 119.800 0.110 0.000 2.224 87 Q HA -0.203 4.138 4.340 0.002 0.000 0.189 87 Q C 0.165 176.274 176.000 0.181 0.000 0.639 87 Q CA 1.613 57.494 55.803 0.131 0.000 1.436 87 Q CB -2.219 26.545 28.738 0.043 0.000 1.626 87 Q HN 0.964 nan 8.270 nan 0.000 0.768 88 E N 0.469 120.761 120.200 0.153 0.000 2.604 88 E HA 0.085 4.436 4.350 0.002 0.000 0.267 88 E C 0.057 176.671 176.600 0.023 0.000 0.970 88 E CA 1.116 57.533 56.400 0.028 0.000 0.956 88 E CB 0.498 30.176 29.700 -0.038 0.000 0.939 88 E HN 0.177 nan 8.360 nan 0.000 0.465 89 K N 2.540 122.843 120.400 -0.161 0.000 2.144 89 K HA 0.480 4.801 4.320 0.002 0.000 0.270 89 K C -1.111 175.150 176.600 -0.564 0.000 1.005 89 K CA -0.141 56.046 56.287 -0.166 0.000 0.932 89 K CB 0.310 32.774 32.500 -0.060 0.000 1.021 89 K HN 0.409 nan 8.250 nan 0.000 0.462 90 F N -0.332 119.563 119.950 -0.092 0.000 2.715 90 F HA 0.686 5.214 4.527 0.002 0.000 0.318 90 F C 0.186 175.893 175.800 -0.156 0.000 1.141 90 F CA -0.887 57.066 58.000 -0.078 0.000 0.950 90 F CB 1.946 40.921 39.000 -0.041 0.000 1.374 90 F HN 0.674 nan 8.300 nan 0.000 0.477 91 A N 1.027 123.913 122.820 0.110 0.000 2.320 91 A HA 0.849 5.170 4.320 0.002 0.000 0.334 91 A C -1.968 175.583 177.584 -0.055 0.000 1.147 91 A CA -0.617 51.416 52.037 -0.005 0.000 0.820 91 A CB 1.510 20.521 19.000 0.018 0.000 1.218 91 A HN 0.718 nan 8.150 nan 0.000 0.482 92 L N 0.970 122.136 121.223 -0.095 0.000 2.372 92 L HA 0.558 4.900 4.340 0.002 0.000 0.274 92 L C -0.369 176.449 176.870 -0.086 0.000 0.988 92 L CA -0.233 54.527 54.840 -0.133 0.000 0.833 92 L CB 1.468 43.408 42.059 -0.199 0.000 1.236 92 L HN 0.690 nan 8.230 nan 0.000 0.410 93 K N 5.996 126.358 120.400 -0.063 0.000 2.183 93 K HA 0.604 4.925 4.320 0.002 0.000 0.274 93 K C -1.167 175.405 176.600 -0.047 0.000 1.009 93 K CA -0.531 55.738 56.287 -0.031 0.000 0.888 93 K CB 0.898 33.405 32.500 0.013 0.000 1.078 93 K HN 0.699 nan 8.250 nan 0.000 0.459 94 M N 6.251 125.824 119.600 -0.044 0.000 2.205 94 M HA 0.379 4.860 4.480 0.002 0.000 0.344 94 M C -0.918 175.377 176.300 -0.009 0.000 1.085 94 M CA -0.739 54.534 55.300 -0.045 0.000 1.001 94 M CB 1.075 33.629 32.600 -0.077 0.000 1.626 94 M HN 0.374 nan 8.290 nan 0.000 0.442 95 L N 1.401 122.624 121.223 -0.000 0.000 2.362 95 L HA 0.386 4.728 4.340 0.002 0.000 0.271 95 L C 0.090 176.971 176.870 0.019 0.000 1.002 95 L CA -0.963 53.883 54.840 0.009 0.000 0.818 95 L CB 2.217 44.280 42.059 0.006 0.000 1.298 95 L HN 0.552 nan 8.230 nan 0.000 0.420 96 Q N 0.875 120.688 119.800 0.022 0.000 2.313 96 Q HA 0.024 4.366 4.340 0.002 0.000 0.266 96 Q C -0.412 175.597 176.000 0.014 0.000 0.989 96 Q CA -0.415 55.404 55.803 0.026 0.000 0.890 96 Q CB 1.193 29.945 28.738 0.023 0.000 1.200 96 Q HN 0.467 nan 8.270 nan 0.000 0.396 97 D N 0.856 121.265 120.400 0.015 0.000 2.450 97 D HA 0.244 4.885 4.640 0.002 0.000 0.247 97 D C -0.061 176.240 176.300 0.002 0.000 1.162 97 D CA 0.032 54.036 54.000 0.006 0.000 0.879 97 D CB -0.082 40.722 40.800 0.007 0.000 1.163 97 D HN 0.774 nan 8.370 nan 0.000 0.472 98 C N 1.908 121.206 119.300 -0.003 0.000 3.259 98 C HA 0.419 4.880 4.460 0.002 0.000 0.344 98 C C -2.012 172.974 174.990 -0.007 0.000 1.401 98 C CA -1.177 57.837 59.018 -0.005 0.000 1.219 98 C CB 0.831 28.567 27.740 -0.007 0.000 1.521 98 C HN 0.318 nan 8.230 nan 0.000 0.455 99 P HA -0.084 nan 4.420 nan 0.000 0.216 99 P C 1.491 178.787 177.300 -0.006 0.000 1.150 99 P CA 1.964 65.060 63.100 -0.005 0.000 0.837 99 P CB 0.074 31.772 31.700 -0.004 0.000 0.786 100 K N -0.818 119.573 120.400 -0.015 0.000 2.103 100 K HA -0.017 4.304 4.320 0.002 0.000 0.204 100 K C 2.088 178.675 176.600 -0.020 0.000 1.052 100 K CA 1.291 57.563 56.287 -0.026 0.000 0.945 100 K CB -0.506 31.963 32.500 -0.051 0.000 0.722 100 K HN 0.030 nan 8.250 nan 0.000 0.443 101 A N 1.617 124.428 122.820 -0.016 0.000 1.898 101 A HA -0.137 4.185 4.320 0.002 0.000 0.216 101 A C 2.018 179.606 177.584 0.006 0.000 1.181 101 A CA 1.093 53.127 52.037 -0.005 0.000 0.620 101 A CB -0.253 18.744 19.000 -0.005 0.000 0.819 101 A HN 0.123 nan 8.150 nan 0.000 0.442 102 R N -0.513 119.988 120.500 0.001 0.000 2.096 102 R HA -0.117 4.224 4.340 0.002 0.000 0.235 102 R C 2.350 178.660 176.300 0.017 0.000 1.127 102 R CA 1.583 57.684 56.100 0.000 0.000 0.968 102 R CB -0.580 29.716 30.300 -0.006 0.000 0.861 102 R HN 0.705 nan 8.270 nan 0.000 0.440 103 R N 1.250 121.764 120.500 0.023 0.000 2.075 103 R HA -0.125 4.216 4.340 0.002 0.000 0.232 103 R C 2.099 178.444 176.300 0.075 0.000 1.126 103 R CA 1.676 57.802 56.100 0.044 0.000 0.963 103 R CB -0.131 30.191 30.300 0.036 0.000 0.858 103 R HN 0.275 nan 8.270 nan 0.000 0.435 104 E N -0.016 120.227 120.200 0.071 0.000 2.058 104 E HA -0.185 4.167 4.350 0.002 0.000 0.194 104 E C 1.796 178.481 176.600 0.142 0.000 0.997 104 E CA 1.801 58.278 56.400 0.129 0.000 0.801 104 E CB 0.022 29.784 29.700 0.102 0.000 0.746 104 E HN 0.244 nan 8.360 nan 0.000 0.450 105 V N 0.950 120.912 119.914 0.080 0.000 2.358 105 V HA -0.210 3.911 4.120 0.002 0.000 0.246 105 V C 2.413 178.557 176.094 0.083 0.000 1.047 105 V CA 2.089 64.419 62.300 0.051 0.000 1.035 105 V CB -0.519 31.302 31.823 -0.003 0.000 0.658 105 V HN 0.334 nan 8.190 nan 0.000 0.452 106 E N 0.661 120.907 120.200 0.078 0.000 2.031 106 E HA -0.180 4.172 4.350 0.002 0.000 0.193 106 E C 2.034 178.728 176.600 0.156 0.000 0.994 106 E CA 1.662 58.128 56.400 0.110 0.000 0.800 106 E CB -0.446 29.296 29.700 0.070 0.000 0.752 106 E HN 0.538 nan 8.360 nan 0.000 0.447 107 L N -0.524 120.776 121.223 0.128 0.000 2.093 107 L HA -0.129 4.213 4.340 0.002 0.000 0.208 107 L C 2.651 179.500 176.870 -0.035 0.000 1.085 107 L CA 1.648 56.565 54.840 0.128 0.000 0.755 107 L CB -0.601 41.589 42.059 0.218 0.000 0.904 107 L HN 0.357 nan 8.230 nan 0.000 0.435 108 H N -0.820 118.040 119.070 -0.349 0.000 2.395 108 H HA -0.237 4.320 4.556 0.002 0.000 0.299 108 H C 2.216 177.331 175.328 -0.355 0.000 1.070 108 H CA 1.178 56.698 56.048 -0.881 0.000 1.356 108 H CB 0.021 29.360 29.762 -0.703 0.000 1.401 108 H HN 0.429 nan 8.280 nan 0.000 0.524 109 W N 2.278 123.512 121.300 -0.110 0.000 2.338 109 W HA -0.198 4.463 4.660 0.002 0.000 0.304 109 W C 1.674 178.180 176.519 -0.021 0.000 1.212 109 W CA 1.290 58.586 57.345 -0.082 0.000 1.264 109 W CB -0.129 29.288 29.460 -0.071 0.000 1.142 109 W HN 0.248 nan 8.180 nan 0.000 0.512 110 R N 0.127 120.627 120.500 0.001 0.000 2.120 110 R HA -0.106 4.235 4.340 0.002 0.000 0.234 110 R C 2.329 178.628 176.300 -0.002 0.000 1.123 110 R CA 1.464 57.546 56.100 -0.031 0.000 0.975 110 R CB -0.715 29.644 30.300 0.097 0.000 0.866 110 R HN 0.127 nan 8.270 nan 0.000 0.446 111 A N 0.093 122.899 122.820 -0.023 0.000 2.169 111 A HA -0.021 4.300 4.320 0.002 0.000 0.212 111 A C 2.042 179.525 177.584 -0.169 0.000 1.153 111 A CA 0.728 52.781 52.037 0.026 0.000 0.756 111 A CB -0.101 18.879 19.000 -0.033 0.000 0.813 111 A HN 0.221 nan 8.150 nan 0.000 0.471 112 S N -0.483 115.086 115.700 -0.218 0.000 2.382 112 S HA -0.154 4.317 4.470 0.002 0.000 0.228 112 S C 2.074 176.521 174.600 -0.256 0.000 1.027 112 S CA 1.748 59.819 58.200 -0.215 0.000 0.991 112 S CB -0.233 62.761 63.200 -0.343 0.000 0.823 112 S HN 0.593 nan 8.310 nan 0.000 0.469 113 Q N -0.286 119.340 119.800 -0.289 0.000 2.436 113 Q HA 0.107 4.448 4.340 0.002 0.000 0.209 113 Q C 1.175 177.000 176.000 -0.292 0.000 0.965 113 Q CA 0.478 56.148 55.803 -0.221 0.000 0.910 113 Q CB -1.244 27.420 28.738 -0.123 0.000 0.980 113 Q HN 0.767 nan 8.270 nan 0.000 0.491 114 C N 2.675 121.595 119.300 -0.633 0.000 2.590 114 C HA 0.074 4.535 4.460 0.002 0.000 0.411 114 C C -0.910 173.885 174.990 -0.324 0.000 1.420 114 C CA -1.401 57.181 59.018 -0.726 0.000 1.643 114 C CB 0.521 27.628 27.740 -1.055 0.000 2.528 114 C HN 0.395 nan 8.230 nan 0.000 0.606 115 P HA -0.063 nan 4.420 nan 0.000 0.228 115 P C 0.561 177.594 177.300 -0.444 0.000 1.151 115 P CA 1.557 64.486 63.100 -0.285 0.000 0.770 115 P CB -0.135 31.398 31.700 -0.277 0.000 0.786 116 H N -1.362 117.653 119.070 -0.092 0.000 2.486 116 H HA 0.362 4.919 4.556 0.002 0.000 0.284 116 H C 0.509 175.796 175.328 -0.068 0.000 1.103 116 H CA -0.222 55.785 56.048 -0.068 0.000 1.089 116 H CB 0.587 30.317 29.762 -0.054 0.000 1.603 116 H HN 0.190 nan 8.280 nan 0.000 0.557 117 I N 0.818 121.375 120.570 -0.021 0.000 2.569 117 I HA 0.117 4.288 4.170 0.002 0.000 0.296 117 I C 0.206 176.350 176.117 0.044 0.000 1.028 117 I CA -1.018 60.297 61.300 0.025 0.000 1.082 117 I CB 3.254 41.261 38.000 0.011 0.000 1.264 117 I HN -0.191 nan 8.210 nan 0.000 0.429 118 V N 6.455 126.447 119.914 0.130 0.000 2.655 118 V HA 0.126 4.247 4.120 0.002 0.000 0.300 118 V C 0.440 176.656 176.094 0.204 0.000 1.044 118 V CA 0.138 62.534 62.300 0.161 0.000 1.095 118 V CB 0.909 32.860 31.823 0.213 0.000 0.952 118 V HN 0.727 nan 8.190 nan 0.000 0.485 119 R N 5.738 126.298 120.500 0.100 0.000 2.357 119 R HA 0.444 4.785 4.340 0.002 0.000 0.296 119 R C -0.425 175.889 176.300 0.022 0.000 1.052 119 R CA -0.542 55.583 56.100 0.041 0.000 0.988 119 R CB 0.677 30.992 30.300 0.025 0.000 1.025 119 R HN 0.766 nan 8.270 nan 0.000 0.469 120 I N 5.421 125.963 120.570 -0.047 0.000 2.325 120 I HA 0.024 4.195 4.170 0.002 0.000 0.291 120 I C 1.120 177.291 176.117 0.090 0.000 1.019 120 I CA -0.342 60.940 61.300 -0.029 0.000 1.302 120 I CB 1.753 39.740 38.000 -0.021 0.000 1.401 120 I HN 0.578 nan 8.210 nan 0.000 0.485 121 V N 4.652 124.595 119.914 0.049 0.000 2.446 121 V HA 0.051 4.173 4.120 0.002 0.000 0.244 121 V C 0.366 176.495 176.094 0.058 0.000 1.039 121 V CA 1.355 63.682 62.300 0.044 0.000 1.045 121 V CB -0.379 31.381 31.823 -0.105 0.000 0.681 121 V HN 0.757 nan 8.190 nan 0.000 0.459 122 D N -1.937 118.466 120.400 0.005 0.000 2.663 122 D HA 0.429 5.070 4.640 0.002 0.000 0.233 122 D C -1.562 174.691 176.300 -0.078 0.000 1.240 122 D CA -0.128 53.831 54.000 -0.067 0.000 0.774 122 D CB 3.140 43.907 40.800 -0.054 0.000 1.443 122 D HN -0.110 nan 8.370 nan 0.000 0.441 123 V N 2.000 121.793 119.914 -0.201 0.000 2.540 123 V HA 0.460 4.582 4.120 0.002 0.000 0.302 123 V C -1.049 174.920 176.094 -0.207 0.000 1.035 123 V CA -0.623 61.600 62.300 -0.128 0.000 0.873 123 V CB 1.320 33.048 31.823 -0.159 0.000 0.992 123 V HN 0.403 nan 8.190 nan 0.000 0.428 124 Y N 1.703 121.943 120.300 -0.100 0.000 2.409 124 Y HA 0.509 5.061 4.550 0.003 0.000 0.339 124 Y C 0.338 176.202 175.900 -0.060 0.000 1.033 124 Y CA -0.888 57.169 58.100 -0.071 0.000 1.094 124 Y CB 1.690 40.117 38.460 -0.055 0.000 1.210 124 Y HN 0.619 nan 8.280 nan 0.000 0.456 125 E N 3.433 123.685 120.200 0.086 0.000 2.092 125 E HA 0.363 4.714 4.350 0.002 0.000 0.271 125 E C -1.321 175.326 176.600 0.078 0.000 0.919 125 E CA -0.204 56.227 56.400 0.053 0.000 0.760 125 E CB 0.421 30.125 29.700 0.007 0.000 1.106 125 E HN 0.860 nan 8.360 nan 0.000 0.408 126 N N 3.318 122.064 118.700 0.076 0.000 2.571 126 N HA 0.417 5.158 4.740 0.002 0.000 0.273 126 N C -1.181 174.373 175.510 0.073 0.000 1.340 126 N CA -0.810 52.286 53.050 0.076 0.000 0.789 126 N CB 1.527 40.057 38.487 0.073 0.000 1.514 126 N HN 0.276 nan 8.380 nan 0.000 0.499 127 L N 1.773 123.041 121.223 0.075 0.000 2.275 127 L HA 0.445 4.786 4.340 0.002 0.000 0.288 127 L C -1.194 175.757 176.870 0.136 0.000 1.046 127 L CA -0.528 54.357 54.840 0.075 0.000 0.805 127 L CB 0.230 42.313 42.059 0.040 0.000 1.193 127 L HN 0.508 nan 8.230 nan 0.000 0.426 128 Y N 3.126 123.424 120.300 -0.004 0.000 2.406 128 Y HA 0.543 5.095 4.550 0.002 0.000 0.340 128 Y C 0.428 176.326 175.900 -0.004 0.000 0.975 128 Y CA -0.861 57.235 58.100 -0.006 0.000 1.056 128 Y CB 1.950 40.403 38.460 -0.012 0.000 1.210 128 Y HN 0.741 nan 8.280 nan 0.000 0.448 129 A N 3.851 126.122 122.820 -0.916 0.000 2.704 129 A HA 0.009 4.330 4.320 0.002 0.000 0.299 129 A C 1.620 179.014 177.584 -0.316 0.000 1.507 129 A CA 1.800 53.388 52.037 -0.748 0.000 0.776 129 A CB -2.179 16.191 19.000 -1.049 0.000 1.027 129 A HN 2.573 nan 8.150 nan 0.000 0.475 130 G N -2.842 105.845 108.800 -0.189 0.000 2.168 130 G HA2 0.054 4.015 3.960 0.002 0.000 0.263 130 G HA3 0.054 4.015 3.960 0.002 0.000 0.263 130 G C 0.137 175.002 174.900 -0.058 0.000 0.977 130 G CA 1.350 46.392 45.100 -0.097 0.000 0.659 130 G HN 2.531 nan 8.290 nan 0.000 0.533 131 R N -1.043 119.430 120.500 -0.045 0.000 2.686 131 R HA 0.792 5.133 4.340 0.002 0.000 0.286 131 R C -0.172 176.149 176.300 0.035 0.000 0.969 131 R CA -0.760 55.340 56.100 0.001 0.000 0.898 131 R CB 1.182 31.489 30.300 0.012 0.000 1.183 131 R HN 0.477 nan 8.270 nan 0.000 0.456 132 K N 1.045 121.462 120.400 0.029 0.000 2.349 132 K HA 0.366 4.687 4.320 0.002 0.000 0.288 132 K C -0.911 175.715 176.600 0.044 0.000 1.058 132 K CA -0.260 56.048 56.287 0.035 0.000 0.953 132 K CB 0.211 32.723 32.500 0.020 0.000 0.997 132 K HN 0.727 nan 8.250 nan 0.000 0.477 133 C N 4.491 123.826 119.300 0.057 0.000 2.707 133 C HA 0.474 4.935 4.460 0.002 0.000 0.313 133 C C -0.461 174.550 174.990 0.035 0.000 1.209 133 C CA -1.045 58.003 59.018 0.051 0.000 1.635 133 C CB 0.882 28.667 27.740 0.075 0.000 2.206 133 C HN 0.742 nan 8.230 nan 0.000 0.485 134 L N 2.936 124.171 121.223 0.020 0.000 2.257 134 L HA 0.492 4.833 4.340 0.002 0.000 0.290 134 L C -0.568 176.305 176.870 0.005 0.000 1.044 134 L CA -0.065 54.783 54.840 0.013 0.000 0.810 134 L CB 0.340 42.398 42.059 -0.001 0.000 1.193 134 L HN 0.454 nan 8.230 nan 0.000 0.425 135 L N 5.738 126.971 121.223 0.017 0.000 2.280 135 L HA 0.530 4.872 4.340 0.002 0.000 0.287 135 L C -0.346 176.525 176.870 0.001 0.000 1.023 135 L CA -0.399 54.426 54.840 -0.026 0.000 0.819 135 L CB 1.403 43.412 42.059 -0.083 0.000 1.212 135 L HN 0.535 nan 8.230 nan 0.000 0.420 136 I N 3.921 124.464 120.570 -0.045 0.000 2.339 136 I HA 0.326 4.498 4.170 0.002 0.000 0.290 136 I C -0.161 175.898 176.117 -0.096 0.000 0.994 136 I CA -0.805 60.464 61.300 -0.052 0.000 1.191 136 I CB 2.010 39.974 38.000 -0.059 0.000 1.343 136 I HN 0.201 nan 8.210 nan 0.000 0.458 137 V N 7.441 127.288 119.914 -0.112 0.000 2.383 137 V HA 0.453 4.574 4.120 0.002 0.000 0.275 137 V C 0.268 176.305 176.094 -0.096 0.000 1.036 137 V CA -0.179 62.002 62.300 -0.197 0.000 0.889 137 V CB 1.141 32.736 31.823 -0.381 0.000 0.985 137 V HN 0.689 nan 8.190 nan 0.000 0.459 138 M N 3.268 122.859 119.600 -0.014 0.000 2.690 138 M HA 0.499 4.980 4.480 0.002 0.000 0.302 138 M C -0.063 176.376 176.300 0.231 0.000 1.234 138 M CA -0.798 54.546 55.300 0.073 0.000 0.853 138 M CB 2.254 34.888 32.600 0.057 0.000 1.748 138 M HN 0.777 nan 8.290 nan 0.000 0.469 139 E N 0.086 120.419 120.200 0.223 0.000 2.413 139 E HA 0.121 4.473 4.350 0.002 0.000 0.263 139 E C -0.913 175.755 176.600 0.114 0.000 1.015 139 E CA -0.553 55.975 56.400 0.214 0.000 0.916 139 E CB 0.876 30.655 29.700 0.131 0.000 0.947 139 E HN 0.548 nan 8.360 nan 0.000 0.440 140 C N 4.354 123.671 119.300 0.029 0.000 2.585 140 C HA 0.234 4.695 4.460 0.002 0.000 0.406 140 C C 0.031 175.028 174.990 0.011 0.000 1.312 140 C CA -0.336 58.678 59.018 -0.007 0.000 1.924 140 C CB -1.221 26.468 27.740 -0.084 0.000 2.578 140 C HN 0.668 nan 8.230 nan 0.000 0.580 141 L N 6.530 127.772 121.223 0.031 0.000 2.457 141 L HA 0.309 4.650 4.340 0.002 0.000 0.252 141 L C -0.040 176.861 176.870 0.053 0.000 1.132 141 L CA -0.087 54.783 54.840 0.049 0.000 0.938 141 L CB 0.715 42.811 42.059 0.061 0.000 1.246 141 L HN 0.753 nan 8.230 nan 0.000 0.476 142 D N -0.345 120.082 120.400 0.045 0.000 2.424 142 D HA 0.035 4.677 4.640 0.002 0.000 0.220 142 D C 1.490 177.823 176.300 0.054 0.000 1.150 142 D CA -0.112 53.913 54.000 0.042 0.000 0.831 142 D CB 0.640 41.453 40.800 0.023 0.000 0.981 142 D HN 0.367 nan 8.370 nan 0.000 0.500 143 G N -0.221 108.631 108.800 0.087 0.000 2.848 143 G HA2 0.392 4.354 3.960 0.002 0.000 0.208 143 G HA3 0.392 4.354 3.960 0.002 0.000 0.208 143 G C 0.959 175.930 174.900 0.119 0.000 1.152 143 G CA 0.017 45.176 45.100 0.099 0.000 0.789 143 G HN 0.710 nan 8.290 nan 0.000 0.531 144 G N -0.322 108.548 108.800 0.116 0.000 2.781 144 G HA2 -0.157 3.804 3.960 0.002 0.000 0.683 144 G HA3 -0.157 3.804 3.960 0.002 0.000 0.683 144 G C -0.351 174.645 174.900 0.160 0.000 1.390 144 G CA -0.503 44.668 45.100 0.117 0.000 0.850 144 G HN 0.458 nan 8.290 nan 0.000 0.557 145 E N -0.307 119.973 120.200 0.134 0.000 2.390 145 E HA 0.301 4.653 4.350 0.002 0.000 0.261 145 E C 1.630 178.312 176.600 0.137 0.000 1.076 145 E CA -0.256 56.225 56.400 0.135 0.000 0.905 145 E CB 0.990 30.797 29.700 0.180 0.000 0.984 145 E HN 0.639 nan 8.360 nan 0.000 0.427 146 L N 1.986 123.242 121.223 0.055 0.000 1.997 146 L HA -0.236 4.105 4.340 0.002 0.000 0.216 146 L C 1.535 178.316 176.870 -0.147 0.000 1.074 146 L CA 1.947 56.747 54.840 -0.067 0.000 0.763 146 L CB -0.413 41.477 42.059 -0.282 0.000 0.890 146 L HN 0.607 nan 8.230 nan 0.000 0.434 147 F N -0.919 119.027 119.950 -0.007 0.000 2.615 147 F HA 0.006 4.534 4.527 0.002 0.000 0.297 147 F C 2.427 178.064 175.800 -0.272 0.000 1.124 147 F CA 0.895 58.786 58.000 -0.182 0.000 1.451 147 F CB -0.508 38.325 39.000 -0.279 0.000 1.103 147 F HN 0.047 nan 8.300 nan 0.000 0.569 148 S N -0.014 115.673 115.700 -0.022 0.000 2.345 148 S HA -0.191 4.281 4.470 0.002 0.000 0.220 148 S C 2.098 176.648 174.600 -0.082 0.000 1.031 148 S CA 1.100 59.254 58.200 -0.076 0.000 0.996 148 S CB -0.295 62.902 63.200 -0.005 0.000 0.882 148 S HN 0.310 nan 8.310 nan 0.000 0.445 149 R N 1.168 121.637 120.500 -0.051 0.000 2.136 149 R HA -0.157 4.185 4.340 0.002 0.000 0.242 149 R C 2.131 178.350 176.300 -0.136 0.000 1.131 149 R CA 2.019 58.068 56.100 -0.085 0.000 0.937 149 R CB -0.625 29.630 30.300 -0.076 0.000 0.863 149 R HN 0.378 nan 8.270 nan 0.000 0.435 150 I N 0.571 121.020 120.570 -0.202 0.000 2.208 150 I HA -0.317 3.855 4.170 0.002 0.000 0.245 150 I C 2.824 178.800 176.117 -0.236 0.000 1.097 150 I CA 1.709 62.818 61.300 -0.318 0.000 1.363 150 I CB -0.442 37.218 38.000 -0.567 0.000 1.051 150 I HN 0.498 nan 8.210 nan 0.000 0.413 151 Q N 0.710 120.391 119.800 -0.199 0.000 2.170 151 Q HA -0.231 4.111 4.340 0.002 0.000 0.203 151 Q C 1.198 177.124 176.000 -0.124 0.000 0.976 151 Q CA 1.614 57.312 55.803 -0.175 0.000 0.858 151 Q CB 0.103 28.706 28.738 -0.225 0.000 0.907 151 Q HN 0.445 nan 8.270 nan 0.000 0.433 152 D N 0.131 120.465 120.400 -0.109 0.000 2.349 152 D HA 0.011 4.653 4.640 0.002 0.000 0.215 152 D C -0.093 176.168 176.300 -0.065 0.000 1.016 152 D CA 0.214 54.168 54.000 -0.077 0.000 0.870 152 D CB 0.042 40.803 40.800 -0.066 0.000 0.917 152 D HN 0.160 nan 8.370 nan 0.000 0.524 153 R N 0.947 121.405 120.500 -0.071 0.000 2.507 153 R HA 0.057 4.398 4.340 0.002 0.000 0.341 153 R C 1.444 177.723 176.300 -0.036 0.000 0.960 153 R CA 0.042 56.114 56.100 -0.047 0.000 1.032 153 R CB 0.230 30.511 30.300 -0.032 0.000 0.933 153 R HN 0.057 nan 8.270 nan 0.000 0.418 154 G N 2.318 111.099 108.800 -0.032 0.000 2.479 154 G HA2 -0.364 3.597 3.960 0.002 0.000 0.220 154 G HA3 -0.364 3.597 3.960 0.002 0.000 0.220 154 G C 1.214 176.100 174.900 -0.023 0.000 1.115 154 G CA 1.100 46.184 45.100 -0.027 0.000 0.757 154 G HN 0.770 nan 8.290 nan 0.000 0.560 155 D N -1.491 118.898 120.400 -0.019 0.000 2.183 155 D HA 0.258 4.900 4.640 0.002 0.000 0.203 155 D C 1.692 177.983 176.300 -0.015 0.000 0.969 155 D CA 2.319 56.310 54.000 -0.015 0.000 0.842 155 D CB -0.941 39.854 40.800 -0.009 0.000 0.957 155 D HN 1.339 nan 8.370 nan 0.000 0.484 156 Q N -2.329 117.464 119.800 -0.013 0.000 2.468 156 Q HA 0.149 4.490 4.340 0.002 0.000 0.289 156 Q C 0.532 176.538 176.000 0.010 0.000 1.299 156 Q CA 1.542 57.339 55.803 -0.010 0.000 0.838 156 Q CB -2.877 25.843 28.738 -0.030 0.000 1.195 156 Q HN 2.245 nan 8.270 nan 0.000 0.456 157 A N -0.061 122.781 122.820 0.037 0.000 2.802 157 A HA 0.737 5.058 4.320 0.002 0.000 0.344 157 A C -0.642 177.006 177.584 0.107 0.000 1.215 157 A CA -0.284 51.778 52.037 0.041 0.000 0.821 157 A CB 0.328 19.333 19.000 0.008 0.000 1.099 157 A HN 1.508 nan 8.150 nan 0.000 0.479 158 F N 2.358 122.280 119.950 -0.047 0.000 2.482 158 F HA 0.684 5.212 4.527 0.002 0.000 0.331 158 F C 0.365 176.142 175.800 -0.038 0.000 1.115 158 F CA -0.150 57.823 58.000 -0.045 0.000 0.955 158 F CB 2.077 41.051 39.000 -0.042 0.000 1.136 158 F HN 0.377 nan 8.300 nan 0.000 0.452 159 T N 1.310 115.498 114.554 -0.611 0.000 2.885 159 T HA 0.272 4.623 4.350 0.002 0.000 0.285 159 T C 0.883 175.310 174.700 -0.454 0.000 1.019 159 T CA -0.493 61.373 62.100 -0.391 0.000 1.010 159 T CB 1.633 70.352 68.868 -0.248 0.000 1.022 159 T HN 0.847 nan 8.240 nan 0.000 0.466 160 E N 1.208 121.288 120.200 -0.200 0.000 2.164 160 E HA -0.330 4.022 4.350 0.002 0.000 0.206 160 E C 2.096 178.614 176.600 -0.137 0.000 1.032 160 E CA 1.711 58.080 56.400 -0.052 0.000 0.832 160 E CB -0.058 29.686 29.700 0.074 0.000 0.742 160 E HN 0.722 nan 8.360 nan 0.000 0.460 161 R N 0.349 120.717 120.500 -0.221 0.000 2.081 161 R HA -0.179 4.163 4.340 0.002 0.000 0.235 161 R C 2.138 178.237 176.300 -0.334 0.000 1.131 161 R CA 1.919 57.844 56.100 -0.292 0.000 0.960 161 R CB -0.082 30.083 30.300 -0.226 0.000 0.856 161 R HN 0.263 nan 8.270 nan 0.000 0.436 162 E N -0.067 119.900 120.200 -0.389 0.000 2.085 162 E HA -0.201 4.150 4.350 0.002 0.000 0.194 162 E C 1.979 178.408 176.600 -0.284 0.000 0.994 162 E CA 1.239 57.406 56.400 -0.388 0.000 0.801 162 E CB -0.147 29.177 29.700 -0.626 0.000 0.743 162 E HN 0.486 nan 8.360 nan 0.000 0.453 163 A N 0.909 123.540 122.820 -0.316 0.000 1.902 163 A HA -0.227 4.095 4.320 0.002 0.000 0.217 163 A C 2.276 179.850 177.584 -0.015 0.000 1.181 163 A CA 1.796 53.853 52.037 0.033 0.000 0.623 163 A CB -0.683 18.441 19.000 0.206 0.000 0.818 163 A HN 0.219 nan 8.150 nan 0.000 0.443 164 S N -0.457 115.025 115.700 -0.362 0.000 2.359 164 S HA -0.220 4.251 4.470 0.002 0.000 0.224 164 S C 1.898 176.269 174.600 -0.382 0.000 1.035 164 S CA 1.851 59.555 58.200 -0.827 0.000 1.018 164 S CB -0.363 62.023 63.200 -1.357 0.000 0.876 164 S HN 0.684 nan 8.310 nan 0.000 0.448 165 E N 0.168 120.202 120.200 -0.276 0.000 2.106 165 E HA -0.044 4.307 4.350 0.002 0.000 0.192 165 E C 2.049 178.593 176.600 -0.095 0.000 0.984 165 E CA 1.152 57.449 56.400 -0.172 0.000 0.806 165 E CB -0.190 29.428 29.700 -0.137 0.000 0.750 165 E HN 0.543 nan 8.360 nan 0.000 0.458 166 I N 0.766 121.308 120.570 -0.045 0.000 2.179 166 I HA -0.271 3.901 4.170 0.002 0.000 0.242 166 I C 2.306 178.418 176.117 -0.008 0.000 1.088 166 I CA 0.849 62.144 61.300 -0.007 0.000 1.357 166 I CB -0.095 37.935 38.000 0.051 0.000 1.051 166 I HN 0.172 nan 8.210 nan 0.000 0.409 167 M N 0.093 119.731 119.600 0.063 0.000 2.296 167 M HA -0.196 4.285 4.480 0.002 0.000 0.265 167 M C 2.212 178.616 176.300 0.174 0.000 1.064 167 M CA 1.489 56.899 55.300 0.183 0.000 1.109 167 M CB -1.126 31.718 32.600 0.405 0.000 1.396 167 M HN 0.200 nan 8.290 nan 0.000 0.430 168 K N -0.123 120.295 120.400 0.029 0.000 2.057 168 K HA -0.093 4.229 4.320 0.002 0.000 0.206 168 K C 2.137 178.680 176.600 -0.095 0.000 1.050 168 K CA 1.402 57.682 56.287 -0.012 0.000 0.935 168 K CB 0.203 32.647 32.500 -0.093 0.000 0.715 168 K HN 0.141 nan 8.250 nan 0.000 0.439 169 S N 1.142 116.709 115.700 -0.222 0.000 2.351 169 S HA -0.129 4.342 4.470 0.002 0.000 0.220 169 S C 1.892 176.266 174.600 -0.376 0.000 1.035 169 S CA 1.530 59.394 58.200 -0.560 0.000 1.031 169 S CB -0.238 62.639 63.200 -0.537 0.000 0.928 169 S HN 0.272 nan 8.310 nan 0.000 0.433 170 I N 1.295 121.759 120.570 -0.178 0.000 2.208 170 I HA -0.154 4.017 4.170 0.002 0.000 0.245 170 I C 2.657 178.724 176.117 -0.083 0.000 1.097 170 I CA 1.168 62.395 61.300 -0.121 0.000 1.363 170 I CB -0.866 37.078 38.000 -0.093 0.000 1.051 170 I HN 0.372 nan 8.210 nan 0.000 0.413 171 G N 0.272 109.080 108.800 0.014 0.000 2.442 171 G HA2 -0.238 3.723 3.960 0.002 0.000 0.219 171 G HA3 -0.238 3.723 3.960 0.002 0.000 0.219 171 G C 1.546 176.481 174.900 0.059 0.000 1.141 171 G CA 0.677 45.841 45.100 0.107 0.000 0.763 171 G HN 0.420 nan 8.290 nan 0.000 0.554 172 E N 0.307 120.519 120.200 0.021 0.000 2.072 172 E HA 0.034 4.385 4.350 0.002 0.000 0.191 172 E C 2.942 179.600 176.600 0.097 0.000 0.985 172 E CA 0.641 57.080 56.400 0.065 0.000 0.801 172 E CB -0.152 29.587 29.700 0.066 0.000 0.750 172 E HN 0.399 nan 8.360 nan 0.000 0.452 173 A N 1.465 124.313 122.820 0.048 0.000 1.865 173 A HA -0.207 4.114 4.320 0.002 0.000 0.217 173 A C 2.090 179.706 177.584 0.053 0.000 1.191 173 A CA 1.293 53.364 52.037 0.057 0.000 0.623 173 A CB -0.505 18.499 19.000 0.007 0.000 0.826 173 A HN 0.137 nan 8.150 nan 0.000 0.444 174 I N -0.106 120.428 120.570 -0.061 0.000 2.286 174 I HA -0.236 3.936 4.170 0.002 0.000 0.248 174 I C 2.568 178.558 176.117 -0.211 0.000 1.115 174 I CA 1.783 62.952 61.300 -0.218 0.000 1.392 174 I CB -1.579 36.200 38.000 -0.369 0.000 1.065 174 I HN 0.562 nan 8.210 nan 0.000 0.418 175 Q N -0.015 119.757 119.800 -0.047 0.000 2.050 175 Q HA -0.263 4.079 4.340 0.002 0.000 0.202 175 Q C 2.460 178.540 176.000 0.134 0.000 0.980 175 Q CA 1.640 57.468 55.803 0.043 0.000 0.840 175 Q CB -0.303 28.490 28.738 0.091 0.000 0.898 175 Q HN 0.469 nan 8.270 nan 0.000 0.424 176 Y N 0.744 121.073 120.300 0.048 0.000 2.114 176 Y HA -0.276 4.276 4.550 0.003 0.000 0.282 176 Y C 1.763 177.724 175.900 0.102 0.000 1.165 176 Y CA 1.825 59.968 58.100 0.071 0.000 1.148 176 Y CB -0.142 38.361 38.460 0.070 0.000 0.972 176 Y HN 0.120 nan 8.280 nan 0.000 0.504 177 L N -1.257 120.182 121.223 0.361 0.000 2.027 177 L HA -0.265 4.077 4.340 0.002 0.000 0.206 177 L C 2.428 179.485 176.870 0.313 0.000 1.074 177 L CA 1.712 56.759 54.840 0.345 0.000 0.745 177 L CB -0.819 41.459 42.059 0.366 0.000 0.898 177 L HN 0.342 nan 8.230 nan 0.000 0.433 178 H N -0.816 118.321 119.070 0.110 0.000 2.456 178 H HA -0.106 4.452 4.556 0.002 0.000 0.296 178 H C 2.412 177.763 175.328 0.039 0.000 1.079 178 H CA 1.144 57.235 56.048 0.071 0.000 1.322 178 H CB 0.232 30.034 29.762 0.066 0.000 1.388 178 H HN 0.421 nan 8.280 nan 0.000 0.538 179 S N 1.094 116.882 115.700 0.145 0.000 2.489 179 S HA -0.038 4.433 4.470 0.002 0.000 0.228 179 S C 1.633 176.233 174.600 -0.000 0.000 0.995 179 S CA 0.358 58.586 58.200 0.047 0.000 0.934 179 S CB -0.486 62.716 63.200 0.004 0.000 0.771 179 S HN 0.527 nan 8.310 nan 0.000 0.522 180 I N -1.859 118.717 120.570 0.010 0.000 3.889 180 I HA 0.399 4.570 4.170 0.002 0.000 0.332 180 I C -0.529 175.617 176.117 0.048 0.000 1.493 180 I CA -0.637 60.668 61.300 0.009 0.000 1.158 180 I CB -0.673 37.319 38.000 -0.014 0.000 1.117 180 I HN -0.105 nan 8.210 nan 0.000 0.411 181 N N 2.482 121.211 118.700 0.050 0.000 2.725 181 N HA -0.152 4.590 4.740 0.002 0.000 0.251 181 N C -0.571 174.973 175.510 0.056 0.000 1.031 181 N CA 0.960 54.028 53.050 0.029 0.000 0.720 181 N CB -1.228 37.264 38.487 0.008 0.000 0.930 181 N HN 0.605 nan 8.380 nan 0.000 0.543 182 I N -0.191 120.446 120.570 0.111 0.000 2.474 182 I HA 0.586 4.758 4.170 0.002 0.000 0.294 182 I C 0.395 176.614 176.117 0.170 0.000 1.005 182 I CA -0.939 60.452 61.300 0.151 0.000 1.113 182 I CB 2.013 40.153 38.000 0.233 0.000 1.289 182 I HN 0.105 nan 8.210 nan 0.000 0.436 183 A N 4.318 127.209 122.820 0.118 0.000 2.304 183 A HA 0.339 4.660 4.320 0.002 0.000 0.323 183 A C 0.508 178.189 177.584 0.161 0.000 1.195 183 A CA -0.449 51.668 52.037 0.135 0.000 0.826 183 A CB 0.593 19.613 19.000 0.034 0.000 1.184 183 A HN 0.915 nan 8.150 nan 0.000 0.496 184 H N 2.093 121.209 119.070 0.078 0.000 2.307 184 H HA -0.038 4.519 4.556 0.002 0.000 0.303 184 H C 0.541 175.858 175.328 -0.018 0.000 1.073 184 H CA 1.963 57.963 56.048 -0.079 0.000 1.338 184 H CB 0.089 29.745 29.762 -0.176 0.000 1.389 184 H HN 0.906 nan 8.280 nan 0.000 0.503 185 R N -0.322 120.306 120.500 0.212 0.000 3.989 185 R HA -0.176 4.166 4.340 0.002 0.000 0.377 185 R C -0.569 175.803 176.300 0.121 0.000 1.158 185 R CA 1.048 57.228 56.100 0.133 0.000 1.035 185 R CB -1.581 28.764 30.300 0.074 0.000 1.557 185 R HN 0.327 nan 8.270 nan 0.000 0.551 186 D N -0.171 120.460 120.400 0.385 0.000 2.865 186 D HA 0.152 4.793 4.640 0.002 0.000 0.347 186 D C -0.827 175.633 176.300 0.267 0.000 1.498 186 D CA -0.116 54.041 54.000 0.261 0.000 0.787 186 D CB 0.863 41.818 40.800 0.259 0.000 1.190 186 D HN -0.000 nan 8.370 nan 0.000 0.445 187 V N 2.721 122.705 119.914 0.116 0.000 2.415 187 V HA 0.335 4.457 4.120 0.002 0.000 0.267 187 V C 0.439 176.516 176.094 -0.027 0.000 1.042 187 V CA 0.287 62.520 62.300 -0.111 0.000 1.000 187 V CB 0.297 32.014 31.823 -0.176 0.000 1.015 187 V HN 0.242 nan 8.190 nan 0.000 0.478 188 K N 4.067 124.458 120.400 -0.014 0.000 2.617 188 K HA 0.499 4.820 4.320 0.002 0.000 0.293 188 K C -2.955 173.688 176.600 0.072 0.000 1.034 188 K CA -1.552 54.744 56.287 0.015 0.000 0.884 188 K CB 1.324 33.837 32.500 0.022 0.000 1.541 188 K HN 0.028 nan 8.250 nan 0.000 0.409 189 P HA -0.247 nan 4.420 nan 0.000 0.215 189 P C 0.764 178.205 177.300 0.235 0.000 1.157 189 P CA 1.631 64.905 63.100 0.291 0.000 0.874 189 P CB 0.050 31.966 31.700 0.361 0.000 0.790 190 E N -1.224 119.073 120.200 0.162 0.000 2.338 190 E HA -0.117 4.234 4.350 0.002 0.000 0.197 190 E C 0.671 177.341 176.600 0.118 0.000 1.007 190 E CA 0.940 57.431 56.400 0.151 0.000 0.849 190 E CB -0.981 28.790 29.700 0.117 0.000 0.774 190 E HN 0.309 nan 8.360 nan 0.000 0.506 191 N N 0.520 119.277 118.700 0.094 0.000 2.235 191 N HA 0.194 4.936 4.740 0.002 0.000 0.209 191 N C -0.375 175.149 175.510 0.024 0.000 1.122 191 N CA 0.098 53.191 53.050 0.073 0.000 0.845 191 N CB 0.664 39.201 38.487 0.084 0.000 1.004 191 N HN 0.159 nan 8.380 nan 0.000 0.499 192 L N 1.410 122.644 121.223 0.019 0.000 2.298 192 L HA 0.506 4.848 4.340 0.002 0.000 0.284 192 L C -0.552 176.275 176.870 -0.072 0.000 1.013 192 L CA -0.294 54.515 54.840 -0.052 0.000 0.824 192 L CB 1.347 43.363 42.059 -0.072 0.000 1.221 192 L HN -0.233 nan 8.230 nan 0.000 0.418 193 L N 2.417 123.577 121.223 -0.104 0.000 2.371 193 L HA 0.542 4.883 4.340 0.002 0.000 0.262 193 L C -1.169 175.619 176.870 -0.137 0.000 1.006 193 L CA -0.898 53.902 54.840 -0.066 0.000 0.818 193 L CB 2.416 44.492 42.059 0.029 0.000 1.354 193 L HN 0.294 nan 8.230 nan 0.000 0.415 194 Y N -0.547 119.767 120.300 0.023 0.000 2.352 194 Y HA 0.161 4.712 4.550 0.002 0.000 0.326 194 Y C 1.607 177.515 175.900 0.014 0.000 1.166 194 Y CA -0.116 57.993 58.100 0.016 0.000 1.182 194 Y CB 1.868 40.329 38.460 0.002 0.000 1.216 194 Y HN 0.736 nan 8.280 nan 0.000 0.474 195 T N -2.234 112.439 114.554 0.199 0.000 2.746 195 T HA -0.017 4.335 4.350 0.002 0.000 0.267 195 T C 0.440 175.187 174.700 0.079 0.000 1.039 195 T CA 1.254 63.415 62.100 0.101 0.000 1.142 195 T CB -0.318 68.590 68.868 0.067 0.000 0.866 195 T HN 0.515 nan 8.240 nan 0.000 0.444 196 S N -0.882 114.867 115.700 0.083 0.000 2.638 196 S HA 0.585 5.057 4.470 0.002 0.000 0.274 196 S C 0.092 174.690 174.600 -0.003 0.000 1.157 196 S CA -1.200 57.019 58.200 0.031 0.000 0.826 196 S CB 2.068 65.273 63.200 0.007 0.000 1.139 196 S HN -0.069 nan 8.310 nan 0.000 0.474 197 K N 0.223 120.609 120.400 -0.023 0.000 2.283 197 K HA 0.110 4.432 4.320 0.002 0.000 0.202 197 K C 0.511 177.056 176.600 -0.092 0.000 1.048 197 K CA 0.332 56.584 56.287 -0.059 0.000 0.948 197 K CB -0.372 32.106 32.500 -0.037 0.000 0.742 197 K HN 0.526 nan 8.250 nan 0.000 0.458 198 R N 1.327 121.784 120.500 -0.071 0.000 2.489 198 R HA -0.136 4.205 4.340 0.002 0.000 0.287 198 R C -1.591 174.631 176.300 -0.131 0.000 0.902 198 R CA -0.446 55.608 56.100 -0.077 0.000 1.136 198 R CB 0.172 30.442 30.300 -0.050 0.000 0.872 198 R HN -0.048 nan 8.270 nan 0.000 0.421 199 P HA -0.165 nan 4.420 nan 0.000 0.218 199 P C 0.458 177.682 177.300 -0.127 0.000 1.146 199 P CA 2.022 65.039 63.100 -0.138 0.000 0.813 199 P CB 0.014 31.661 31.700 -0.087 0.000 0.778 200 N N -1.210 117.443 118.700 -0.078 0.000 2.314 200 N HA 0.370 5.112 4.740 0.002 0.000 0.200 200 N C 0.745 176.253 175.510 -0.005 0.000 1.135 200 N CA 0.302 53.331 53.050 -0.036 0.000 0.835 200 N CB -0.489 37.985 38.487 -0.021 0.000 0.989 200 N HN 0.222 nan 8.380 nan 0.000 0.478 201 A N 0.267 123.067 122.820 -0.034 0.000 2.507 201 A HA 0.492 4.813 4.320 0.002 0.000 0.235 201 A C 0.399 178.127 177.584 0.239 0.000 1.070 201 A CA 0.013 52.090 52.037 0.066 0.000 0.768 201 A CB -0.121 18.898 19.000 0.033 0.000 1.011 201 A HN 0.529 nan 8.150 nan 0.000 0.502 202 I N 1.603 122.305 120.570 0.221 0.000 2.428 202 I HA 0.137 4.308 4.170 0.002 0.000 0.289 202 I C -0.059 176.183 176.117 0.208 0.000 1.019 202 I CA -0.547 60.876 61.300 0.205 0.000 1.351 202 I CB 1.121 39.146 38.000 0.041 0.000 1.412 202 I HN 0.536 nan 8.210 nan 0.000 0.513 203 L N 8.026 129.309 121.223 0.101 0.000 2.305 203 L HA 0.336 4.678 4.340 0.002 0.000 0.281 203 L C -0.408 176.450 176.870 -0.020 0.000 1.085 203 L CA 0.214 54.899 54.840 -0.258 0.000 0.813 203 L CB 0.165 42.000 42.059 -0.374 0.000 1.157 203 L HN 0.434 nan 8.230 nan 0.000 0.436 204 K N 5.294 125.640 120.400 -0.090 0.000 2.397 204 K HA 0.383 4.704 4.320 0.002 0.000 0.253 204 K C -1.276 175.308 176.600 -0.027 0.000 0.932 204 K CA -1.026 55.255 56.287 -0.011 0.000 0.795 204 K CB 2.337 34.844 32.500 0.012 0.000 1.159 204 K HN 0.462 nan 8.250 nan 0.000 0.424 205 L N 2.625 123.842 121.223 -0.011 0.000 2.367 205 L HA 0.246 4.587 4.340 0.002 0.000 0.275 205 L C 0.182 177.084 176.870 0.053 0.000 1.129 205 L CA 0.661 55.474 54.840 -0.045 0.000 0.839 205 L CB 0.763 42.752 42.059 -0.118 0.000 1.133 205 L HN 0.835 nan 8.230 nan 0.000 0.453 206 T N 0.529 115.125 114.554 0.072 0.000 2.910 206 T HA 0.552 4.904 4.350 0.002 0.000 0.287 206 T C -0.553 174.289 174.700 0.237 0.000 1.050 206 T CA -0.587 61.623 62.100 0.182 0.000 1.011 206 T CB 1.342 70.307 68.868 0.162 0.000 1.195 206 T HN 0.713 nan 8.240 nan 0.000 0.540 207 D N -0.178 120.394 120.400 0.286 0.000 4.288 207 D HA -0.148 4.494 4.640 0.002 0.000 0.248 207 D C -0.722 175.577 176.300 -0.000 0.000 1.054 207 D CA 0.090 54.221 54.000 0.218 0.000 1.179 207 D CB -1.214 39.694 40.800 0.180 0.000 0.859 207 D HN 0.542 nan 8.370 nan 0.000 0.402 208 F N 0.675 120.606 119.950 -0.032 0.000 2.664 208 F HA 0.306 4.834 4.527 0.002 0.000 0.301 208 F C 2.335 178.064 175.800 -0.118 0.000 1.126 208 F CA 0.453 58.368 58.000 -0.141 0.000 1.373 208 F CB 0.364 39.336 39.000 -0.046 0.000 1.042 208 F HN 0.406 nan 8.300 nan 0.000 0.535 209 G N -0.736 108.046 108.800 -0.030 0.000 2.501 209 G HA2 -0.258 3.703 3.960 0.002 0.000 0.220 209 G HA3 -0.258 3.703 3.960 0.002 0.000 0.220 209 G C 1.142 175.786 174.900 -0.427 0.000 1.114 209 G CA 0.829 45.810 45.100 -0.198 0.000 0.757 209 G HN 0.382 nan 8.290 nan 0.000 0.559 210 F N 0.329 120.205 119.950 -0.124 0.000 2.746 210 F HA 0.551 5.079 4.527 0.002 0.000 0.320 210 F C 1.509 177.243 175.800 -0.111 0.000 1.097 210 F CA -0.918 57.023 58.000 -0.098 0.000 1.195 210 F CB 0.361 39.307 39.000 -0.091 0.000 1.056 210 F HN 0.149 nan 8.300 nan 0.000 0.562 211 A N 2.093 124.893 122.820 -0.033 0.000 2.520 211 A HA 0.396 4.717 4.320 0.002 0.000 0.235 211 A C 0.338 177.974 177.584 0.087 0.000 1.065 211 A CA 0.207 52.249 52.037 0.008 0.000 0.764 211 A CB -0.011 19.051 19.000 0.104 0.000 1.002 211 A HN 0.422 nan 8.150 nan 0.000 0.502 212 K N 1.595 122.051 120.400 0.093 0.000 2.536 212 K HA 0.487 4.809 4.320 0.002 0.000 0.269 212 K C -1.074 175.573 176.600 0.079 0.000 0.965 212 K CA -0.743 55.593 56.287 0.083 0.000 0.860 212 K CB 1.366 33.905 32.500 0.065 0.000 1.423 212 K HN 0.609 nan 8.250 nan 0.000 0.438 213 E N 0.996 121.236 120.200 0.067 0.000 2.360 213 E HA 0.019 4.370 4.350 0.002 0.000 0.269 213 E C 0.119 176.735 176.600 0.026 0.000 1.022 213 E CA 0.179 56.611 56.400 0.052 0.000 0.887 213 E CB 1.031 30.759 29.700 0.046 0.000 0.990 213 E HN 0.722 nan 8.360 nan 0.000 0.426 214 T N -1.048 113.510 114.554 0.007 0.000 3.129 214 T HA 0.089 4.440 4.350 0.002 0.000 0.267 214 T C 0.844 175.524 174.700 -0.033 0.000 1.018 214 T CA -0.446 61.641 62.100 -0.023 0.000 0.903 214 T CB 0.341 69.172 68.868 -0.061 0.000 1.067 214 T HN 0.180 nan 8.240 nan 0.000 0.549 238 E N 1.332 121.498 120.200 -0.058 0.000 3.626 238 E HA 0.188 4.540 4.350 0.002 0.000 0.245 238 E C 0.920 177.455 176.600 -0.107 0.000 1.236 238 E CA -0.572 55.796 56.400 -0.053 0.000 1.072 238 E CB 0.563 30.256 29.700 -0.012 0.000 1.309 238 E HN 0.435 nan 8.360 nan 0.000 0.400 239 K N 0.013 120.277 120.400 -0.226 0.000 2.147 239 K HA -0.156 4.166 4.320 0.002 0.000 0.205 239 K C 0.664 177.081 176.600 -0.304 0.000 1.049 239 K CA 1.019 57.122 56.287 -0.307 0.000 0.936 239 K CB -0.348 31.902 32.500 -0.416 0.000 0.722 239 K HN 0.166 nan 8.250 nan 0.000 0.446 240 Y N 2.390 122.670 120.300 -0.034 0.000 2.639 240 Y HA -0.070 4.481 4.550 0.002 0.000 0.297 240 Y C 1.266 177.142 175.900 -0.040 0.000 1.151 240 Y CA 0.459 58.540 58.100 -0.032 0.000 1.335 240 Y CB -0.404 38.040 38.460 -0.025 0.000 0.994 240 Y HN 0.174 nan 8.280 nan 0.000 0.548 241 D N 0.284 120.711 120.400 0.044 0.000 2.182 241 D HA -0.160 4.481 4.640 0.002 0.000 0.201 241 D C 1.708 178.002 176.300 -0.010 0.000 0.986 241 D CA 1.195 55.204 54.000 0.015 0.000 0.847 241 D CB -0.066 40.730 40.800 -0.008 0.000 0.942 241 D HN 0.346 nan 8.370 nan 0.000 0.467 242 K N 0.267 120.613 120.400 -0.090 0.000 2.288 242 K HA 0.021 4.342 4.320 0.002 0.000 0.201 242 K C 2.104 178.740 176.600 0.060 0.000 1.048 242 K CA 0.453 56.616 56.287 -0.207 0.000 0.956 242 K CB 0.164 32.317 32.500 -0.578 0.000 0.746 242 K HN -0.043 nan 8.250 nan 0.000 0.461 243 S N 0.790 116.552 115.700 0.103 0.000 2.399 243 S HA -0.181 4.290 4.470 0.002 0.000 0.231 243 S C 2.324 177.019 174.600 0.159 0.000 1.022 243 S CA 1.449 59.739 58.200 0.150 0.000 0.983 243 S CB -0.546 62.740 63.200 0.143 0.000 0.803 243 S HN 0.634 nan 8.310 nan 0.000 0.480 244 C N 1.608 120.986 119.300 0.130 0.000 2.448 244 C HA 0.046 4.507 4.460 0.002 0.000 0.280 244 C C 1.929 177.085 174.990 0.277 0.000 1.398 244 C CA 0.039 59.159 59.018 0.171 0.000 1.774 244 C CB -1.097 26.669 27.740 0.044 0.000 1.888 244 C HN 0.307 nan 8.230 nan 0.000 0.519 245 D N 1.325 121.859 120.400 0.224 0.000 2.178 245 D HA -0.069 4.573 4.640 0.002 0.000 0.202 245 D C 2.302 178.665 176.300 0.105 0.000 0.974 245 D CA 1.322 55.435 54.000 0.188 0.000 0.841 245 D CB -0.245 40.729 40.800 0.289 0.000 0.953 245 D HN 0.431 nan 8.370 nan 0.000 0.478 246 M N -1.108 118.579 119.600 0.145 0.000 2.156 246 M HA -0.061 4.420 4.480 0.002 0.000 0.264 246 M C 2.152 178.491 176.300 0.066 0.000 1.067 246 M CA 0.625 55.952 55.300 0.046 0.000 1.131 246 M CB -1.382 31.275 32.600 0.095 0.000 1.368 246 M HN 0.228 nan 8.290 nan 0.000 0.416 247 W N 1.615 122.901 121.300 -0.024 0.000 2.358 247 W HA -0.163 4.499 4.660 0.002 0.000 0.303 247 W C 2.220 178.726 176.519 -0.021 0.000 1.208 247 W CA 1.965 59.296 57.345 -0.023 0.000 1.274 247 W CB -0.387 29.060 29.460 -0.022 0.000 1.138 247 W HN 0.130 nan 8.180 nan 0.000 0.515 248 S N 1.214 116.875 115.700 -0.064 0.000 2.370 248 S HA -0.242 4.229 4.470 0.002 0.000 0.226 248 S C 1.901 176.317 174.600 -0.307 0.000 1.033 248 S CA 1.747 59.741 58.200 -0.344 0.000 1.011 248 S CB -0.764 62.395 63.200 -0.068 0.000 0.852 248 S HN 0.341 nan 8.310 nan 0.000 0.457 249 L N 0.846 121.936 121.223 -0.221 0.000 2.083 249 L HA -0.110 4.232 4.340 0.002 0.000 0.209 249 L C 2.749 179.513 176.870 -0.177 0.000 1.083 249 L CA 1.237 55.934 54.840 -0.238 0.000 0.752 249 L CB -1.124 40.672 42.059 -0.438 0.000 0.899 249 L HN 0.437 nan 8.230 nan 0.000 0.433 250 G N -0.499 108.185 108.800 -0.194 0.000 2.421 250 G HA2 -0.199 3.762 3.960 0.002 0.000 0.216 250 G HA3 -0.199 3.762 3.960 0.002 0.000 0.216 250 G C 1.568 176.379 174.900 -0.148 0.000 1.171 250 G CA 0.966 45.992 45.100 -0.122 0.000 0.775 250 G HN 0.207 nan 8.290 nan 0.000 0.543 251 V N 1.022 120.710 119.914 -0.377 0.000 2.307 251 V HA -0.108 4.013 4.120 0.002 0.000 0.245 251 V C 2.772 178.772 176.094 -0.156 0.000 1.045 251 V CA 1.443 63.503 62.300 -0.399 0.000 1.024 251 V CB -0.397 31.004 31.823 -0.703 0.000 0.651 251 V HN 0.371 nan 8.190 nan 0.000 0.449 252 I N -0.521 119.989 120.570 -0.099 0.000 2.179 252 I HA -0.329 3.842 4.170 0.002 0.000 0.242 252 I C 2.526 178.774 176.117 0.218 0.000 1.088 252 I CA 2.113 63.479 61.300 0.111 0.000 1.357 252 I CB -0.299 37.768 38.000 0.112 0.000 1.051 252 I HN 0.306 nan 8.210 nan 0.000 0.409 253 M N -0.355 119.341 119.600 0.161 0.000 2.108 253 M HA -0.300 4.181 4.480 0.002 0.000 0.261 253 M C 2.445 178.896 176.300 0.251 0.000 1.066 253 M CA 1.967 57.402 55.300 0.224 0.000 1.107 253 M CB -0.277 32.443 32.600 0.200 0.000 1.356 253 M HN 0.241 nan 8.290 nan 0.000 0.406 254 Y N 0.948 121.314 120.300 0.111 0.000 2.145 254 Y HA -0.205 4.346 4.550 0.002 0.000 0.286 254 Y C 1.792 177.751 175.900 0.099 0.000 1.145 254 Y CA 2.101 60.314 58.100 0.189 0.000 1.148 254 Y CB -0.304 38.192 38.460 0.060 0.000 0.981 254 Y HN 0.238 nan 8.280 nan 0.000 0.507 255 I N -0.416 120.301 120.570 0.244 0.000 2.226 255 I HA -0.331 3.840 4.170 0.002 0.000 0.245 255 I C 2.302 178.530 176.117 0.186 0.000 1.100 255 I CA 1.207 62.569 61.300 0.104 0.000 1.374 255 I CB -0.537 37.402 38.000 -0.103 0.000 1.057 255 I HN 0.221 nan 8.210 nan 0.000 0.413 256 L N 0.178 121.619 121.223 0.363 0.000 2.081 256 L HA -0.231 4.110 4.340 0.002 0.000 0.212 256 L C 2.354 179.344 176.870 0.201 0.000 1.080 256 L CA 1.432 56.481 54.840 0.348 0.000 0.754 256 L CB -0.380 41.886 42.059 0.346 0.000 0.893 256 L HN 0.314 nan 8.230 nan 0.000 0.433 257 L N -1.350 119.873 121.223 -0.000 0.000 2.446 257 L HA -0.070 4.272 4.340 0.002 0.000 0.219 257 L C 1.943 178.461 176.870 -0.587 0.000 1.116 257 L CA 0.401 55.085 54.840 -0.260 0.000 0.844 257 L CB 0.088 41.911 42.059 -0.394 0.000 0.970 257 L HN 0.573 nan 8.230 nan 0.000 0.457 258 C N -4.829 114.148 119.300 -0.538 0.000 4.304 258 C HA 0.603 5.065 4.460 0.002 0.000 0.455 258 C C 1.544 176.344 174.990 -0.316 0.000 1.625 258 C CA 0.083 58.718 59.018 -0.640 0.000 2.132 258 C CB 0.582 27.639 27.740 -1.138 0.000 3.225 258 C HN 0.536 nan 8.230 nan 0.000 0.669 259 G N 0.769 109.457 108.800 -0.186 0.000 2.194 259 G HA2 -0.106 3.855 3.960 0.002 0.000 0.236 259 G HA3 -0.106 3.855 3.960 0.002 0.000 0.236 259 G C -0.281 174.688 174.900 0.115 0.000 0.987 259 G CA 0.756 45.850 45.100 -0.010 0.000 0.635 259 G HN 1.545 nan 8.290 nan 0.000 0.520 260 Y N -0.903 119.470 120.300 0.122 0.000 2.581 260 Y HA 0.869 5.420 4.550 0.002 0.000 0.345 260 Y C -2.755 173.243 175.900 0.163 0.000 1.036 260 Y CA -2.890 55.290 58.100 0.133 0.000 1.042 260 Y CB 1.203 39.752 38.460 0.148 0.000 1.289 260 Y HN 0.084 nan 8.280 nan 0.000 0.471 261 P HA 0.228 nan 4.420 nan 0.000 0.278 261 P C -2.609 174.371 177.300 -0.534 0.000 1.258 261 P CA -2.199 60.630 63.100 -0.452 0.000 0.811 261 P CB 1.302 32.296 31.700 -1.177 0.000 1.063 262 P HA 0.235 nan 4.420 nan 0.000 0.220 262 P C -0.990 176.124 177.300 -0.311 0.000 1.778 262 P CA 0.060 62.580 63.100 -0.966 0.000 0.912 262 P CB -0.655 30.261 31.700 -1.306 0.000 1.861 263 F N 0.351 120.182 119.950 -0.198 0.000 2.469 263 F HA 0.346 4.875 4.527 0.002 0.000 0.332 263 F C 0.714 176.514 175.800 -0.001 0.000 1.103 263 F CA -2.141 55.771 58.000 -0.146 0.000 0.979 263 F CB 0.467 39.428 39.000 -0.064 0.000 1.137 263 F HN -0.046 nan 8.300 nan 0.000 0.463 264 Y N 1.744 122.119 120.300 0.125 0.000 2.359 264 Y HA 0.565 5.117 4.550 0.002 0.000 0.334 264 Y C 0.737 176.666 175.900 0.048 0.000 1.058 264 Y CA -0.975 57.154 58.100 0.048 0.000 1.244 264 Y CB 0.131 38.593 38.460 0.005 0.000 1.187 264 Y HN 0.761 nan 8.280 nan 0.000 0.510 274 G N 1.394 110.203 108.800 0.014 0.000 2.132 274 G HA2 -0.168 3.793 3.960 0.002 0.000 0.234 274 G HA3 -0.168 3.793 3.960 0.002 0.000 0.234 274 G C -0.196 174.715 174.900 0.018 0.000 0.989 274 G CA 0.243 45.352 45.100 0.016 0.000 0.676 274 G HN 0.545 nan 8.290 nan 0.000 0.522 275 M N -0.414 119.197 119.600 0.017 0.000 2.484 275 M HA 0.351 4.832 4.480 0.002 0.000 0.289 275 M C -0.127 176.179 176.300 0.011 0.000 1.206 275 M CA -0.816 54.495 55.300 0.019 0.000 0.892 275 M CB 2.180 34.796 32.600 0.027 0.000 1.712 275 M HN 0.053 nan 8.290 nan 0.000 0.462 276 K N 1.209 121.614 120.400 0.009 0.000 2.436 276 K HA 0.186 4.508 4.320 0.002 0.000 0.275 276 K C -0.259 176.325 176.600 -0.026 0.000 0.999 276 K CA 0.248 56.532 56.287 -0.005 0.000 0.980 276 K CB 0.444 32.942 32.500 -0.003 0.000 0.919 276 K HN 0.502 nan 8.250 nan 0.000 0.484 277 T N 3.840 118.374 114.554 -0.033 0.000 2.749 277 T HA 0.121 4.473 4.350 0.002 0.000 0.295 277 T C 1.136 175.772 174.700 -0.107 0.000 0.936 277 T CA -0.521 61.547 62.100 -0.053 0.000 1.060 277 T CB 0.657 69.504 68.868 -0.034 0.000 0.904 277 T HN 0.394 nan 8.240 nan 0.000 0.500 278 R N 2.554 122.929 120.500 -0.208 0.000 2.112 278 R HA 0.254 4.595 4.340 0.002 0.000 0.216 278 R C 0.533 176.647 176.300 -0.310 0.000 1.080 278 R CA 0.769 56.594 56.100 -0.459 0.000 0.996 278 R CB 0.231 29.878 30.300 -1.088 0.000 0.902 278 R HN 0.554 nan 8.270 nan 0.000 0.449 279 I N 2.319 122.803 120.570 -0.143 0.000 2.410 279 I HA 0.310 4.481 4.170 0.002 0.000 0.286 279 I C -0.228 175.887 176.117 -0.004 0.000 1.009 279 I CA -0.813 60.495 61.300 0.014 0.000 1.111 279 I CB 1.979 40.077 38.000 0.163 0.000 1.262 279 I HN -0.156 nan 8.210 nan 0.000 0.443 280 R N 4.086 124.561 120.500 -0.041 0.000 2.594 280 R HA 0.290 4.631 4.340 0.002 0.000 0.272 280 R C 0.004 176.147 176.300 -0.262 0.000 1.074 280 R CA -0.795 55.245 56.100 -0.100 0.000 1.105 280 R CB 0.583 30.838 30.300 -0.075 0.000 1.008 280 R HN 0.471 nan 8.270 nan 0.000 0.472 281 M N 2.283 121.700 119.600 -0.304 0.000 2.408 281 M HA -0.021 4.460 4.480 0.002 0.000 0.363 281 M C 1.000 176.886 176.300 -0.690 0.000 1.636 281 M CA 1.774 56.741 55.300 -0.554 0.000 1.029 281 M CB -0.048 32.393 32.600 -0.265 0.000 2.068 281 M HN 0.915 nan 8.290 nan 0.000 0.466 282 G N 2.610 110.590 108.800 -1.367 0.000 2.179 282 G HA2 -0.288 3.674 3.960 0.002 0.000 0.260 282 G HA3 -0.288 3.674 3.960 0.002 0.000 0.260 282 G C -0.067 174.670 174.900 -0.272 0.000 0.977 282 G CA 0.527 45.244 45.100 -0.638 0.000 0.641 282 G HN 0.960 nan 8.290 nan 0.000 0.533 283 Q N -0.425 119.211 119.800 -0.272 0.000 2.312 283 Q HA 0.603 4.944 4.340 0.002 0.000 0.236 283 Q C 0.516 176.572 176.000 0.092 0.000 0.965 283 Q CA -1.026 54.759 55.803 -0.031 0.000 0.894 283 Q CB 0.863 29.590 28.738 -0.018 0.000 1.225 283 Q HN 0.727 nan 8.270 nan 0.000 0.478 284 Y N 1.563 121.859 120.300 -0.006 0.000 2.993 284 Y HA -0.161 4.390 4.550 0.002 0.000 0.340 284 Y C 0.079 175.928 175.900 -0.086 0.000 1.273 284 Y CA 0.911 58.997 58.100 -0.024 0.000 1.545 284 Y CB 0.739 39.202 38.460 0.005 0.000 1.275 284 Y HN 0.844 nan 8.280 nan 0.000 0.617 285 E N 3.820 123.434 120.200 -0.977 0.000 2.481 285 E HA 0.068 4.419 4.350 0.002 0.000 0.195 285 E C -0.886 174.945 176.600 -1.281 0.000 1.047 285 E CA 0.641 56.429 56.400 -1.020 0.000 0.867 285 E CB -0.058 28.829 29.700 -1.355 0.000 0.858 285 E HN 0.468 nan 8.360 nan 0.000 0.513 286 F N 0.249 119.571 119.950 -1.047 0.000 2.622 286 F HA 0.343 4.871 4.527 0.002 0.000 0.338 286 F C -2.378 173.268 175.800 -0.257 0.000 1.334 286 F CA -3.245 54.114 58.000 -1.068 0.000 1.179 286 F CB 0.926 39.284 39.000 -1.070 0.000 1.471 286 F HN -0.252 nan 8.300 nan 0.000 0.576 287 P HA 0.059 nan 4.420 nan 0.000 0.264 287 P C 0.769 178.317 177.300 0.414 0.000 1.193 287 P CA 0.279 63.583 63.100 0.340 0.000 0.763 287 P CB 0.849 32.747 31.700 0.331 0.000 0.810 288 N N 4.592 123.473 118.700 0.301 0.000 2.094 288 N HA -0.139 4.603 4.740 0.002 0.000 0.191 288 N C -0.836 174.766 175.510 0.153 0.000 1.023 288 N CA 1.810 54.999 53.050 0.232 0.000 0.857 288 N CB -1.776 36.811 38.487 0.166 0.000 1.013 288 N HN 0.426 nan 8.380 nan 0.000 0.426 289 P HA -0.109 nan 4.420 nan 0.000 0.215 289 P C 0.884 178.073 177.300 -0.186 0.000 1.163 289 P CA 1.649 64.775 63.100 0.044 0.000 0.894 289 P CB 0.019 31.771 31.700 0.087 0.000 0.791 290 E N -2.839 117.243 120.200 -0.197 0.000 2.318 290 E HA -0.034 4.318 4.350 0.002 0.000 0.193 290 E C 1.285 177.551 176.600 -0.556 0.000 0.998 290 E CA 0.619 56.636 56.400 -0.638 0.000 0.859 290 E CB -0.563 28.887 29.700 -0.417 0.000 0.812 290 E HN 0.381 nan 8.360 nan 0.000 0.492 291 W N 0.162 121.392 121.300 -0.117 0.000 3.220 291 W HA 0.154 4.815 4.660 0.002 0.000 0.328 291 W C 2.090 178.586 176.519 -0.039 0.000 1.205 291 W CA 0.356 57.659 57.345 -0.071 0.000 1.773 291 W CB 0.229 29.706 29.460 0.028 0.000 1.086 291 W HN 0.035 nan 8.180 nan 0.000 0.622 292 S N 0.457 116.232 115.700 0.125 0.000 2.399 292 S HA -0.181 4.290 4.470 0.002 0.000 0.231 292 S C 1.375 176.019 174.600 0.074 0.000 1.022 292 S CA 1.422 59.690 58.200 0.113 0.000 0.983 292 S CB -0.073 63.178 63.200 0.085 0.000 0.803 292 S HN 0.106 nan 8.310 nan 0.000 0.480 293 E N 0.881 121.102 120.200 0.036 0.000 2.463 293 E HA 0.323 4.675 4.350 0.002 0.000 0.193 293 E C -0.291 176.318 176.600 0.015 0.000 1.041 293 E CA -0.085 56.330 56.400 0.026 0.000 0.879 293 E CB 0.533 30.247 29.700 0.023 0.000 0.997 293 E HN 0.393 nan 8.360 nan 0.000 0.478 294 V N 2.474 122.401 119.914 0.023 0.000 2.465 294 V HA 0.119 4.240 4.120 0.002 0.000 0.279 294 V C 0.748 176.844 176.094 0.003 0.000 1.045 294 V CA -0.663 61.643 62.300 0.011 0.000 0.938 294 V CB 1.441 33.286 31.823 0.037 0.000 0.986 294 V HN 0.181 nan 8.190 nan 0.000 0.467 295 S N 2.847 118.534 115.700 -0.022 0.000 2.584 295 S HA 0.088 4.559 4.470 0.002 0.000 0.270 295 S C 1.041 175.592 174.600 -0.082 0.000 1.346 295 S CA 0.060 58.242 58.200 -0.030 0.000 1.018 295 S CB 0.972 64.166 63.200 -0.011 0.000 0.899 295 S HN 0.787 nan 8.310 nan 0.000 0.542 296 E N 0.777 120.942 120.200 -0.058 0.000 2.153 296 E HA -0.199 4.152 4.350 0.002 0.000 0.194 296 E C 1.849 178.393 176.600 -0.093 0.000 0.988 296 E CA 1.865 58.218 56.400 -0.077 0.000 0.811 296 E CB -0.333 29.351 29.700 -0.026 0.000 0.746 296 E HN 0.860 nan 8.360 nan 0.000 0.466 297 E N -0.496 119.668 120.200 -0.061 0.000 2.085 297 E HA -0.167 4.184 4.350 0.002 0.000 0.194 297 E C 1.920 178.434 176.600 -0.143 0.000 0.994 297 E CA 1.514 57.894 56.400 -0.034 0.000 0.801 297 E CB 0.068 29.787 29.700 0.033 0.000 0.743 297 E HN 0.227 nan 8.360 nan 0.000 0.453 298 V N 1.181 120.930 119.914 -0.275 0.000 2.358 298 V HA -0.224 3.898 4.120 0.002 0.000 0.246 298 V C 2.247 178.094 176.094 -0.410 0.000 1.047 298 V CA 1.913 63.908 62.300 -0.509 0.000 1.035 298 V CB -0.369 31.099 31.823 -0.591 0.000 0.658 298 V HN 0.217 nan 8.190 nan 0.000 0.452 299 K N -0.497 119.656 120.400 -0.412 0.000 2.097 299 K HA -0.124 4.197 4.320 0.002 0.000 0.206 299 K C 2.146 178.587 176.600 -0.264 0.000 1.049 299 K CA 1.555 57.468 56.287 -0.622 0.000 0.933 299 K CB -0.249 31.738 32.500 -0.855 0.000 0.717 299 K HN 0.383 nan 8.250 nan 0.000 0.442 300 M N 0.274 119.782 119.600 -0.153 0.000 2.175 300 M HA -0.143 4.339 4.480 0.002 0.000 0.264 300 M C 2.085 178.362 176.300 -0.038 0.000 1.063 300 M CA 0.984 56.261 55.300 -0.039 0.000 1.119 300 M CB -0.183 32.419 32.600 0.003 0.000 1.377 300 M HN 0.105 nan 8.290 nan 0.000 0.415 301 L N 0.871 122.012 121.223 -0.137 0.000 2.017 301 L HA -0.129 4.212 4.340 0.002 0.000 0.208 301 L C 2.088 178.921 176.870 -0.062 0.000 1.073 301 L CA 1.858 56.588 54.840 -0.183 0.000 0.745 301 L CB -0.592 41.175 42.059 -0.486 0.000 0.894 301 L HN 0.222 nan 8.230 nan 0.000 0.432 302 I N -0.653 119.882 120.570 -0.058 0.000 2.163 302 I HA -0.350 3.821 4.170 0.002 0.000 0.243 302 I C 2.683 178.860 176.117 0.100 0.000 1.085 302 I CA 1.428 62.767 61.300 0.065 0.000 1.347 302 I CB -0.378 37.727 38.000 0.177 0.000 1.044 302 I HN 0.264 nan 8.210 nan 0.000 0.408 303 R N 0.553 121.127 120.500 0.123 0.000 2.105 303 R HA -0.176 4.165 4.340 0.002 0.000 0.239 303 R C 2.107 178.454 176.300 0.077 0.000 1.135 303 R CA 1.525 57.690 56.100 0.108 0.000 0.967 303 R CB -0.461 29.911 30.300 0.120 0.000 0.861 303 R HN 0.450 nan 8.270 nan 0.000 0.442 304 N N 0.726 119.469 118.700 0.072 0.000 2.166 304 N HA -0.119 4.622 4.740 0.002 0.000 0.186 304 N C 1.808 177.371 175.510 0.090 0.000 1.019 304 N CA 1.082 54.180 53.050 0.081 0.000 0.856 304 N CB -0.082 38.460 38.487 0.091 0.000 0.993 304 N HN 0.221 nan 8.380 nan 0.000 0.426 305 L N 0.197 121.471 121.223 0.086 0.000 2.240 305 L HA 0.034 4.375 4.340 0.002 0.000 0.211 305 L C 1.589 178.521 176.870 0.104 0.000 1.106 305 L CA 0.539 55.426 54.840 0.079 0.000 0.793 305 L CB -0.044 42.038 42.059 0.039 0.000 0.927 305 L HN 0.060 nan 8.230 nan 0.000 0.446 306 L N -0.594 120.688 121.223 0.098 0.000 2.667 306 L HA 0.101 4.442 4.340 0.002 0.000 0.232 306 L C 0.634 177.575 176.870 0.117 0.000 1.138 306 L CA -0.313 54.612 54.840 0.141 0.000 0.921 306 L CB 0.041 42.134 42.059 0.057 0.000 1.180 306 L HN -0.015 nan 8.230 nan 0.000 0.487 307 K N 0.360 120.811 120.400 0.086 0.000 2.484 307 K HA -0.023 4.299 4.320 0.002 0.000 0.280 307 K C 1.213 177.827 176.600 0.023 0.000 1.013 307 K CA 0.439 56.754 56.287 0.047 0.000 1.029 307 K CB 0.836 33.363 32.500 0.044 0.000 0.902 307 K HN -0.044 nan 8.250 nan 0.000 0.481 308 T N 3.127 117.676 114.554 -0.010 0.000 2.684 308 T HA -0.146 4.205 4.350 0.002 0.000 0.267 308 T C -0.243 174.413 174.700 -0.073 0.000 1.036 308 T CA 1.476 63.547 62.100 -0.049 0.000 1.148 308 T CB -0.203 68.633 68.868 -0.054 0.000 0.863 308 T HN 0.585 nan 8.240 nan 0.000 0.436 309 E N 1.254 121.416 120.200 -0.063 0.000 2.194 309 E HA 0.199 4.551 4.350 0.002 0.000 0.284 309 E C -1.851 174.684 176.600 -0.109 0.000 1.035 309 E CA -2.086 54.256 56.400 -0.096 0.000 0.836 309 E CB 1.142 30.792 29.700 -0.083 0.000 1.070 309 E HN 0.083 nan 8.360 nan 0.000 0.401 310 P HA -0.180 nan 4.420 nan 0.000 0.219 310 P C 0.996 178.157 177.300 -0.232 0.000 1.146 310 P CA 1.242 64.235 63.100 -0.178 0.000 0.808 310 P CB 0.119 31.660 31.700 -0.265 0.000 0.779 311 T N -4.205 110.146 114.554 -0.338 0.000 3.007 311 T HA -0.096 4.255 4.350 0.002 0.000 0.270 311 T C 1.544 176.235 174.700 -0.015 0.000 1.107 311 T CA 1.016 62.984 62.100 -0.219 0.000 1.118 311 T CB -0.561 68.187 68.868 -0.200 0.000 0.889 311 T HN 0.230 nan 8.240 nan 0.000 0.506 312 Q N -0.499 119.291 119.800 -0.016 0.000 2.189 312 Q HA 0.314 4.655 4.340 0.002 0.000 0.223 312 Q C 0.776 176.809 176.000 0.054 0.000 0.828 312 Q CA -0.436 55.383 55.803 0.027 0.000 0.967 312 Q CB 0.824 29.568 28.738 0.010 0.000 1.139 312 Q HN 0.405 nan 8.270 nan 0.000 0.497 313 R N 1.241 121.777 120.500 0.060 0.000 2.641 313 R HA 0.195 4.536 4.340 0.002 0.000 0.269 313 R C -0.034 176.332 176.300 0.112 0.000 1.074 313 R CA -0.122 56.028 56.100 0.084 0.000 1.133 313 R CB 0.568 30.921 30.300 0.089 0.000 1.029 313 R HN 0.086 nan 8.270 nan 0.000 0.488 314 M N 2.663 122.334 119.600 0.118 0.000 2.252 314 M HA 0.005 4.486 4.480 0.002 0.000 0.333 314 M C -0.135 176.256 176.300 0.152 0.000 1.111 314 M CA 0.531 55.916 55.300 0.141 0.000 1.140 314 M CB 0.733 33.430 32.600 0.161 0.000 1.538 314 M HN 0.818 nan 8.290 nan 0.000 0.448 315 T N 1.441 116.093 114.554 0.164 0.000 2.912 315 T HA 0.286 4.638 4.350 0.002 0.000 0.280 315 T C 0.784 175.604 174.700 0.199 0.000 0.989 315 T CA -0.967 61.238 62.100 0.175 0.000 0.995 315 T CB 1.031 69.992 68.868 0.155 0.000 1.077 315 T HN 0.711 nan 8.240 nan 0.000 0.531 316 I N 0.870 121.561 120.570 0.202 0.000 2.394 316 I HA -0.044 4.127 4.170 0.002 0.000 0.251 316 I C 2.354 178.604 176.117 0.221 0.000 1.136 316 I CA 1.699 63.106 61.300 0.179 0.000 1.425 316 I CB -0.991 37.059 38.000 0.083 0.000 1.079 316 I HN 0.893 nan 8.210 nan 0.000 0.425 317 T N 0.242 114.903 114.554 0.179 0.000 2.746 317 T HA -0.160 4.191 4.350 0.002 0.000 0.267 317 T C 1.742 176.534 174.700 0.155 0.000 1.039 317 T CA 1.717 63.904 62.100 0.146 0.000 1.142 317 T CB -0.247 68.688 68.868 0.111 0.000 0.866 317 T HN 0.458 nan 8.240 nan 0.000 0.444 318 E N 0.204 120.508 120.200 0.175 0.000 2.072 318 E HA -0.060 4.291 4.350 0.002 0.000 0.191 318 E C 1.834 178.569 176.600 0.226 0.000 0.985 318 E CA 0.809 57.315 56.400 0.177 0.000 0.801 318 E CB -0.250 29.555 29.700 0.175 0.000 0.750 318 E HN 0.456 nan 8.360 nan 0.000 0.452 319 F N 1.212 121.232 119.950 0.116 0.000 2.075 319 F HA -0.208 4.320 4.527 0.002 0.000 0.297 319 F C 2.078 177.959 175.800 0.136 0.000 1.113 319 F CA 1.339 59.411 58.000 0.119 0.000 1.218 319 F CB 0.032 39.079 39.000 0.078 0.000 0.984 319 F HN -0.050 nan 8.300 nan 0.000 0.472 320 M N 0.054 119.752 119.600 0.164 0.000 2.476 320 M HA -0.087 4.394 4.480 0.002 0.000 0.262 320 M C 1.116 177.420 176.300 0.008 0.000 1.079 320 M CA 0.868 56.192 55.300 0.040 0.000 1.104 320 M CB -1.268 31.410 32.600 0.130 0.000 1.409 320 M HN 0.184 nan 8.290 nan 0.000 0.467 321 N N -0.342 118.387 118.700 0.047 0.000 2.398 321 N HA -0.039 4.702 4.740 0.002 0.000 0.188 321 N C 0.415 175.940 175.510 0.025 0.000 1.122 321 N CA 0.217 53.286 53.050 0.033 0.000 0.866 321 N CB -0.173 38.342 38.487 0.047 0.000 0.970 321 N HN 0.386 nan 8.380 nan 0.000 0.462 322 H N 1.669 120.699 119.070 -0.067 0.000 2.764 322 H HA 0.059 4.616 4.556 0.002 0.000 0.341 322 H C -1.462 173.850 175.328 -0.028 0.000 1.072 322 H CA -1.079 54.942 56.048 -0.045 0.000 1.444 322 H CB 1.650 31.367 29.762 -0.075 0.000 1.458 322 H HN -0.071 nan 8.280 nan 0.000 0.572 323 P HA -0.152 nan 4.420 nan 0.000 0.219 323 P C 1.332 178.712 177.300 0.133 0.000 1.146 323 P CA 1.078 64.144 63.100 -0.056 0.000 0.808 323 P CB -0.132 31.490 31.700 -0.129 0.000 0.779 324 W N -0.325 121.099 121.300 0.208 0.000 2.467 324 W HA -0.062 4.600 4.660 0.002 0.000 0.275 324 W C 1.625 178.128 176.519 -0.026 0.000 1.239 324 W CA 1.016 58.426 57.345 0.108 0.000 1.266 324 W CB -0.158 29.382 29.460 0.134 0.000 1.112 324 W HN -0.204 nan 8.180 nan 0.000 0.576 325 I N -0.600 119.997 120.570 0.045 0.000 2.729 325 I HA -0.101 4.071 4.170 0.002 0.000 0.256 325 I C 2.197 178.225 176.117 -0.149 0.000 1.115 325 I CA 0.951 62.145 61.300 -0.177 0.000 1.446 325 I CB -1.293 36.506 38.000 -0.336 0.000 1.176 325 I HN -0.006 nan 8.210 nan 0.000 0.446 326 M N 0.229 119.778 119.600 -0.084 0.000 2.149 326 M HA -0.201 4.281 4.480 0.002 0.000 0.261 326 M C 0.890 177.142 176.300 -0.081 0.000 1.064 326 M CA 1.800 57.059 55.300 -0.068 0.000 1.102 326 M CB 0.062 32.636 32.600 -0.043 0.000 1.369 326 M HN 0.034 nan 8.290 nan 0.000 0.408 327 Q N -0.785 118.957 119.800 -0.096 0.000 2.404 327 Q HA 0.164 4.505 4.340 0.002 0.000 0.368 327 Q C 1.268 177.161 176.000 -0.178 0.000 0.939 327 Q CA -0.003 55.735 55.803 -0.109 0.000 1.099 327 Q CB 0.157 28.849 28.738 -0.078 0.000 1.284 327 Q HN 0.518 nan 8.270 nan 0.000 0.421 328 S N -1.913 113.652 115.700 -0.225 0.000 2.359 328 S HA -0.227 4.245 4.470 0.002 0.000 0.224 328 S C 1.928 176.359 174.600 -0.281 0.000 1.035 328 S CA 1.816 59.809 58.200 -0.345 0.000 1.018 328 S CB -0.838 62.170 63.200 -0.319 0.000 0.876 328 S HN 0.573 nan 8.310 nan 0.000 0.448 329 T N -0.955 113.487 114.554 -0.187 0.000 3.025 329 T HA 0.060 4.411 4.350 0.002 0.000 0.270 329 T C 1.087 175.710 174.700 -0.128 0.000 1.126 329 T CA 0.904 62.918 62.100 -0.144 0.000 1.105 329 T CB -0.469 68.339 68.868 -0.099 0.000 0.884 329 T HN 0.401 nan 8.240 nan 0.000 0.522 330 K N 0.555 120.875 120.400 -0.133 0.000 2.646 330 K HA 0.507 4.828 4.320 0.002 0.000 0.206 330 K C 0.030 176.567 176.600 -0.105 0.000 1.069 330 K CA -0.437 55.789 56.287 -0.100 0.000 1.067 330 K CB 0.554 33.010 32.500 -0.073 0.000 0.807 330 K HN 0.393 nan 8.250 nan 0.000 0.482 331 V N 3.182 123.000 119.914 -0.160 0.000 2.686 331 V HA 0.285 4.406 4.120 0.002 0.000 0.295 331 V C -2.289 173.749 176.094 -0.092 0.000 1.057 331 V CA -2.409 59.798 62.300 -0.155 0.000 1.012 331 V CB 1.333 32.933 31.823 -0.372 0.000 1.006 331 V HN 0.211 nan 8.190 nan 0.000 0.477 332 P HA 0.073 nan 4.420 nan 0.000 0.266 332 P C -0.404 176.870 177.300 -0.043 0.000 1.195 332 P CA 0.092 63.181 63.100 -0.018 0.000 0.768 332 P CB 0.200 31.913 31.700 0.021 0.000 0.838 333 Q N 0.689 120.454 119.800 -0.057 0.000 2.639 333 Q HA 0.070 4.412 4.340 0.002 0.000 0.301 333 Q C -0.189 175.775 176.000 -0.060 0.000 1.029 333 Q CA 0.030 55.785 55.803 -0.080 0.000 0.936 333 Q CB -0.748 27.942 28.738 -0.081 0.000 1.354 333 Q HN 0.445 nan 8.270 nan 0.000 0.417 334 T N 4.122 118.653 114.554 -0.038 0.000 2.778 334 T HA 0.038 4.389 4.350 0.002 0.000 0.282 334 T C -2.063 172.614 174.700 -0.038 0.000 0.983 334 T CA -0.810 61.276 62.100 -0.023 0.000 1.193 334 T CB -0.013 68.853 68.868 -0.004 0.000 0.938 334 T HN 0.258 nan 8.240 nan 0.000 0.523 335 P HA 0.271 nan 4.420 nan 0.000 0.271 335 P C -0.570 176.742 177.300 0.020 0.000 1.216 335 P CA -0.228 62.862 63.100 -0.017 0.000 0.776 335 P CB 0.720 32.411 31.700 -0.016 0.000 0.881 336 L N 2.504 123.752 121.223 0.042 0.000 2.301 336 L HA 0.374 4.715 4.340 0.002 0.000 0.264 336 L C 1.870 178.819 176.870 0.132 0.000 1.016 336 L CA -0.934 53.961 54.840 0.092 0.000 0.821 336 L CB 1.449 43.553 42.059 0.076 0.000 1.346 336 L HN 0.467 nan 8.230 nan 0.000 0.429 337 H N -0.370 118.660 119.070 -0.066 0.000 2.551 337 H HA -0.041 4.517 4.556 0.002 0.000 0.266 337 H C 1.117 176.430 175.328 -0.025 0.000 0.977 337 H CA 0.699 56.723 56.048 -0.040 0.000 1.163 337 H CB 0.424 30.154 29.762 -0.052 0.000 1.381 337 H HN 0.741 nan 8.280 nan 0.000 0.581 338 T N 0.103 114.710 114.554 0.089 0.000 2.635 338 T HA -0.237 4.114 4.350 0.002 0.000 0.267 338 T C 2.278 176.960 174.700 -0.031 0.000 1.040 338 T CA 1.789 63.900 62.100 0.019 0.000 1.156 338 T CB -0.298 68.587 68.868 0.029 0.000 0.863 338 T HN 0.294 nan 8.240 nan 0.000 0.430 339 S N 0.773 116.447 115.700 -0.042 0.000 2.383 339 S HA -0.094 4.377 4.470 0.002 0.000 0.227 339 S C 2.173 176.744 174.600 -0.049 0.000 1.026 339 S CA 0.858 59.009 58.200 -0.081 0.000 0.981 339 S CB -0.181 62.981 63.200 -0.063 0.000 0.818 339 S HN 0.482 nan 8.310 nan 0.000 0.472 340 R N 0.233 120.720 120.500 -0.021 0.000 2.090 340 R HA 0.041 4.382 4.340 0.002 0.000 0.228 340 R C 2.208 178.515 176.300 0.011 0.000 1.110 340 R CA 1.338 57.429 56.100 -0.016 0.000 0.973 340 R CB -0.613 29.669 30.300 -0.030 0.000 0.869 340 R HN 0.323 nan 8.270 nan 0.000 0.440 341 V N 1.798 121.738 119.914 0.043 0.000 2.453 341 V HA -0.171 3.950 4.120 0.002 0.000 0.247 341 V C 2.329 178.452 176.094 0.049 0.000 1.048 341 V CA 1.447 63.798 62.300 0.085 0.000 1.049 341 V CB -0.391 31.530 31.823 0.164 0.000 0.672 341 V HN 0.240 nan 8.190 nan 0.000 0.457 342 L N -0.526 120.690 121.223 -0.012 0.000 2.046 342 L HA -0.205 4.136 4.340 0.002 0.000 0.208 342 L C 2.603 179.427 176.870 -0.077 0.000 1.077 342 L CA 1.733 56.520 54.840 -0.087 0.000 0.747 342 L CB -0.551 41.393 42.059 -0.193 0.000 0.896 342 L HN 0.288 nan 8.230 nan 0.000 0.432 343 K N -0.026 120.340 120.400 -0.056 0.000 2.002 343 K HA -0.190 4.132 4.320 0.002 0.000 0.209 343 K C 2.024 178.620 176.600 -0.006 0.000 1.048 343 K CA 1.489 57.753 56.287 -0.039 0.000 0.930 343 K CB -0.147 32.333 32.500 -0.034 0.000 0.714 343 K HN 0.286 nan 8.250 nan 0.000 0.438 344 E N 0.716 120.922 120.200 0.010 0.000 2.070 344 E HA -0.197 4.154 4.350 0.002 0.000 0.197 344 E C 0.802 177.426 176.600 0.040 0.000 1.004 344 E CA 1.428 57.845 56.400 0.027 0.000 0.805 344 E CB 0.020 29.744 29.700 0.040 0.000 0.744 344 E HN 0.244 nan 8.360 nan 0.000 0.451 345 D N -0.563 119.869 120.400 0.055 0.000 2.358 345 D HA -0.023 4.618 4.640 0.002 0.000 0.224 345 D C 1.151 177.510 176.300 0.098 0.000 1.123 345 D CA 0.156 54.205 54.000 0.082 0.000 0.833 345 D CB 0.129 40.999 40.800 0.116 0.000 0.946 345 D HN 0.250 nan 8.370 nan 0.000 0.505 346 K N 0.086 120.523 120.400 0.062 0.000 2.211 346 K HA -0.123 4.199 4.320 0.002 0.000 0.204 346 K C 1.362 178.035 176.600 0.122 0.000 1.047 346 K CA 0.871 57.199 56.287 0.069 0.000 0.935 346 K CB -0.128 32.377 32.500 0.009 0.000 0.728 346 K HN -0.156 nan 8.250 nan 0.000 0.452 347 E N 0.803 121.060 120.200 0.096 0.000 2.478 347 E HA -0.072 4.279 4.350 0.002 0.000 0.198 347 E C 1.573 178.239 176.600 0.110 0.000 1.046 347 E CA 0.968 57.424 56.400 0.093 0.000 0.870 347 E CB -0.186 29.552 29.700 0.063 0.000 0.818 347 E HN 0.534 nan 8.360 nan 0.000 0.527 348 R N -1.245 119.341 120.500 0.142 0.000 2.397 348 R HA 0.129 4.471 4.340 0.002 0.000 0.241 348 R C 1.905 178.314 176.300 0.181 0.000 0.914 348 R CA -0.038 56.142 56.100 0.134 0.000 1.071 348 R CB -0.088 30.283 30.300 0.118 0.000 1.116 348 R HN 0.454 nan 8.270 nan 0.000 0.524 349 W N 1.608 122.916 121.300 0.014 0.000 2.355 349 W HA -0.181 4.480 4.660 0.002 0.000 0.309 349 W C 0.818 177.345 176.519 0.013 0.000 1.206 349 W CA 1.198 58.544 57.345 0.002 0.000 1.284 349 W CB 0.256 29.716 29.460 -0.001 0.000 1.145 349 W HN 0.113 nan 8.180 nan 0.000 0.502 350 E N 0.726 120.950 120.200 0.040 0.000 2.097 350 E HA -0.235 4.117 4.350 0.002 0.000 0.196 350 E C 1.532 178.062 176.600 -0.116 0.000 1.000 350 E CA 1.740 58.101 56.400 -0.065 0.000 0.804 350 E CB -0.804 28.909 29.700 0.021 0.000 0.740 350 E HN 0.387 nan 8.360 nan 0.000 0.454 351 D N 0.268 120.637 120.400 -0.052 0.000 2.117 351 D HA -0.115 4.527 4.640 0.002 0.000 0.197 351 D C 2.173 178.427 176.300 -0.077 0.000 0.987 351 D CA 0.758 54.734 54.000 -0.040 0.000 0.829 351 D CB -0.208 40.598 40.800 0.011 0.000 0.961 351 D HN 0.028 nan 8.370 nan 0.000 0.460 352 V N 1.516 121.343 119.914 -0.146 0.000 2.255 352 V HA -0.261 3.860 4.120 0.002 0.000 0.247 352 V C 2.376 178.294 176.094 -0.292 0.000 1.051 352 V CA 1.701 63.873 62.300 -0.213 0.000 1.018 352 V CB -0.376 31.201 31.823 -0.410 0.000 0.641 352 V HN 0.195 nan 8.190 nan 0.000 0.445 353 K N -0.245 119.851 120.400 -0.508 0.000 2.147 353 K HA -0.170 4.151 4.320 0.002 0.000 0.205 353 K C 2.308 178.802 176.600 -0.176 0.000 1.049 353 K CA 1.480 57.529 56.287 -0.397 0.000 0.936 353 K CB -0.185 32.059 32.500 -0.427 0.000 0.722 353 K HN 0.493 nan 8.250 nan 0.000 0.446 354 E N 1.429 121.548 120.200 -0.136 0.000 2.112 354 E HA -0.144 4.207 4.350 0.002 0.000 0.190 354 E C 1.577 178.134 176.600 -0.071 0.000 0.979 354 E CA 1.039 57.391 56.400 -0.079 0.000 0.814 354 E CB -0.040 29.623 29.700 -0.060 0.000 0.762 354 E HN 0.434 nan 8.360 nan 0.000 0.460 355 E N -0.270 119.895 120.200 -0.059 0.000 2.077 355 E HA -0.146 4.205 4.350 0.002 0.000 0.193 355 E C 2.199 178.714 176.600 -0.141 0.000 0.989 355 E CA 1.691 58.024 56.400 -0.111 0.000 0.800 355 E CB -0.287 29.382 29.700 -0.052 0.000 0.746 355 E HN 0.401 nan 8.360 nan 0.000 0.452 356 M N 0.304 119.921 119.600 0.029 0.000 2.132 356 M HA -0.149 4.333 4.480 0.002 0.000 0.263 356 M C 2.067 178.404 176.300 0.061 0.000 1.065 356 M CA 1.363 56.737 55.300 0.123 0.000 1.122 356 M CB 0.037 32.728 32.600 0.150 0.000 1.365 356 M HN 0.028 nan 8.290 nan 0.000 0.411 357 T N 0.150 114.697 114.554 -0.012 0.000 2.720 357 T HA -0.130 4.222 4.350 0.002 0.000 0.268 357 T C 1.824 176.474 174.700 -0.082 0.000 1.037 357 T CA 1.898 63.972 62.100 -0.043 0.000 1.144 357 T CB -0.265 68.578 68.868 -0.042 0.000 0.864 357 T HN 0.432 nan 8.240 nan 0.000 0.444 358 S N 1.193 116.836 115.700 -0.095 0.000 2.355 358 S HA -0.006 4.465 4.470 0.002 0.000 0.222 358 S C 2.600 177.101 174.600 -0.165 0.000 1.031 358 S CA 0.924 59.050 58.200 -0.122 0.000 0.993 358 S CB -0.602 62.524 63.200 -0.123 0.000 0.859 358 S HN 0.588 nan 8.310 nan 0.000 0.453 359 A N 1.643 124.351 122.820 -0.188 0.000 1.883 359 A HA -0.090 4.232 4.320 0.002 0.000 0.217 359 A C 2.141 179.533 177.584 -0.320 0.000 1.186 359 A CA 1.365 53.242 52.037 -0.266 0.000 0.624 359 A CB -0.945 17.916 19.000 -0.233 0.000 0.822 359 A HN 0.442 nan 8.150 nan 0.000 0.444 360 L N -0.807 120.325 121.223 -0.151 0.000 2.043 360 L HA -0.286 4.055 4.340 0.002 0.000 0.212 360 L C 3.078 179.795 176.870 -0.255 0.000 1.075 360 L CA 1.274 56.012 54.840 -0.170 0.000 0.752 360 L CB -0.469 41.560 42.059 -0.050 0.000 0.891 360 L HN 0.478 nan 8.230 nan 0.000 0.432 361 A N -0.595 122.083 122.820 -0.236 0.000 2.024 361 A HA -0.222 4.099 4.320 0.002 0.000 0.220 361 A C 2.258 179.726 177.584 -0.194 0.000 1.164 361 A CA 2.231 54.136 52.037 -0.220 0.000 0.643 361 A CB -0.765 18.139 19.000 -0.160 0.000 0.806 361 A HN 0.574 nan 8.150 nan 0.000 0.451 362 T N -4.339 110.079 114.554 -0.226 0.000 3.044 362 T HA 0.184 4.535 4.350 0.002 0.000 0.250 362 T C 1.542 176.083 174.700 -0.265 0.000 1.081 362 T CA 0.628 62.596 62.100 -0.219 0.000 1.040 362 T CB -0.039 68.696 68.868 -0.221 0.000 0.962 362 T HN 0.267 nan 8.240 nan 0.000 0.506 363 M N 0.345 119.736 119.600 -0.348 0.000 2.501 363 M HA 0.350 4.831 4.480 0.002 0.000 0.261 363 M C 1.352 177.515 176.300 -0.228 0.000 1.129 363 M CA 0.149 55.222 55.300 -0.379 0.000 1.126 363 M CB -0.538 31.671 32.600 -0.651 0.000 1.359 363 M HN 0.195 nan 8.290 nan 0.000 0.471 364 R N 0.000 120.389 120.500 -0.186 0.000 2.786 364 R HA 0.000 4.341 4.340 0.002 0.000 0.208 364 R CA 0.000 56.036 56.100 -0.106 0.000 0.921 364 R CB 0.000 30.233 30.300 -0.112 0.000 0.687 364 R HN 0.000 nan 8.270 nan 0.000 0.535