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 3flt_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVDIRDVKIS FPGTQNPKFP HLRFMQTLPA VRQLTVcQRI KPFHRNTGYI DATA SEQUENCE FSCATSNQDN QFITSMYVKS DGTLNLGLQV NASSNKYISc PIEIELGQWY DATA SEQUENCE HVcHVWSGVD GRMAVYANGS PcGTMENVGK GHQISAGGTV VIGQEQDKIG DATA SEQUENCE GGFEEQESWS GELSDLQVWD EALTTHQVST VAScNGIRPR GNVISWMEDS DATA SEQUENCE FVADDGVIVG ISHMcSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 V N 2.373 122.292 119.914 0.008 0.000 2.715 2 V HA 0.350 4.470 4.120 0.001 0.000 0.299 2 V C 0.155 176.251 176.094 0.004 0.000 1.054 2 V CA 0.424 62.725 62.300 0.003 0.000 1.077 2 V CB 1.033 32.856 31.823 -0.001 0.000 0.972 2 V HN 0.770 nan 8.190 nan 0.000 0.484 3 D N 2.506 122.908 120.400 0.004 0.000 2.350 3 D HA 0.075 4.716 4.640 0.001 0.000 0.249 3 D C 0.998 177.314 176.300 0.026 0.000 1.119 3 D CA -0.061 53.947 54.000 0.014 0.000 0.886 3 D CB 0.895 41.704 40.800 0.015 0.000 1.195 3 D HN 0.508 nan 8.370 nan 0.000 0.437 4 I N 3.518 124.104 120.570 0.026 0.000 2.502 4 I HA -0.249 3.922 4.170 0.001 0.000 0.258 4 I C 1.657 177.827 176.117 0.088 0.000 1.172 4 I CA 1.093 62.410 61.300 0.028 0.000 1.430 4 I CB 0.105 38.104 38.000 -0.002 0.000 1.086 4 I HN 0.398 nan 8.210 nan 0.000 0.440 5 R N 0.262 120.838 120.500 0.127 0.000 2.276 5 R HA -0.061 4.280 4.340 0.001 0.000 0.203 5 R C 0.869 177.315 176.300 0.244 0.000 1.017 5 R CA 0.783 57.038 56.100 0.258 0.000 1.010 5 R CB -0.188 30.214 30.300 0.171 0.000 0.900 5 R HN 0.414 nan 8.270 nan 0.000 0.469 6 D N 0.356 120.827 120.400 0.118 0.000 2.340 6 D HA 0.020 4.660 4.640 0.001 0.000 0.220 6 D C 0.150 176.502 176.300 0.086 0.000 1.039 6 D CA 0.271 54.288 54.000 0.029 0.000 0.866 6 D CB 0.345 41.110 40.800 -0.059 0.000 0.913 6 D HN -0.091 nan 8.370 nan 0.000 0.523 7 V N 1.902 121.953 119.914 0.229 0.000 2.740 7 V HA 0.038 4.159 4.120 0.001 0.000 0.303 7 V C 0.622 176.989 176.094 0.456 0.000 1.054 7 V CA 0.187 62.645 62.300 0.264 0.000 1.106 7 V CB 0.942 32.880 31.823 0.193 0.000 0.957 7 V HN 0.143 nan 8.190 nan 0.000 0.486 8 K N 4.631 125.233 120.400 0.337 0.000 2.444 8 K HA 0.718 5.039 4.320 0.001 0.000 0.252 8 K C -1.666 175.126 176.600 0.320 0.000 0.993 8 K CA -0.978 55.531 56.287 0.370 0.000 0.847 8 K CB 2.314 35.010 32.500 0.325 0.000 1.340 8 K HN 0.321 nan 8.250 nan 0.000 0.446 9 I N 1.659 122.390 120.570 0.268 0.000 2.465 9 I HA 0.243 4.414 4.170 0.001 0.000 0.291 9 I C -0.603 175.421 176.117 -0.156 0.000 1.014 9 I CA -0.678 60.636 61.300 0.023 0.000 1.093 9 I CB 1.714 39.671 38.000 -0.072 0.000 1.267 9 I HN 0.668 nan 8.210 nan 0.000 0.431 10 S N 5.843 121.411 115.700 -0.220 0.000 2.462 10 S HA 0.578 5.048 4.470 0.001 0.000 0.294 10 S C -0.588 173.803 174.600 -0.349 0.000 1.144 10 S CA -0.334 57.773 58.200 -0.156 0.000 1.088 10 S CB 0.619 63.837 63.200 0.029 0.000 1.009 10 S HN 0.265 nan 8.310 nan 0.000 0.484 11 F N 3.825 123.814 119.950 0.065 0.000 2.300 11 F HA 0.351 4.879 4.527 0.001 0.000 0.364 11 F C -1.722 174.129 175.800 0.085 0.000 1.090 11 F CA -2.065 55.981 58.000 0.077 0.000 1.200 11 F CB 0.761 39.821 39.000 0.100 0.000 1.493 11 F HN 0.418 nan 8.300 nan 0.000 0.518 12 P HA -0.077 nan 4.420 nan 0.000 0.217 12 P C 0.372 177.785 177.300 0.188 0.000 1.162 12 P CA 1.556 64.774 63.100 0.198 0.000 0.901 12 P CB 0.262 32.029 31.700 0.111 0.000 0.793 13 G N -3.891 105.004 108.800 0.158 0.000 2.368 13 G HA2 0.316 4.276 3.960 0.001 0.000 0.303 13 G HA3 0.316 4.276 3.960 0.001 0.000 0.303 13 G C -1.511 173.429 174.900 0.067 0.000 1.590 13 G CA -0.674 44.495 45.100 0.116 0.000 0.938 13 G HN -0.152 nan 8.290 nan 0.000 0.675 14 T N 0.786 115.363 114.554 0.037 0.000 2.823 14 T HA 0.737 5.088 4.350 0.001 0.000 0.279 14 T C -0.340 174.280 174.700 -0.134 0.000 0.998 14 T CA -0.350 61.717 62.100 -0.056 0.000 0.994 14 T CB 1.774 70.649 68.868 0.012 0.000 0.960 14 T HN 0.660 nan 8.240 nan 0.000 0.448 15 Q N 2.864 122.500 119.800 -0.274 0.000 2.371 15 Q HA 0.173 4.513 4.340 0.001 0.000 0.244 15 Q C -0.973 174.807 176.000 -0.367 0.000 0.882 15 Q CA -0.662 55.001 55.803 -0.235 0.000 0.866 15 Q CB 1.092 29.759 28.738 -0.120 0.000 1.399 15 Q HN 0.606 nan 8.270 nan 0.000 0.432 16 N N 4.504 122.991 118.700 -0.355 0.000 2.138 16 N HA -0.067 4.674 4.740 0.001 0.000 0.271 16 N C -1.662 173.784 175.510 -0.107 0.000 1.272 16 N CA 0.199 53.113 53.050 -0.228 0.000 0.819 16 N CB 0.860 39.396 38.487 0.081 0.000 1.052 16 N HN 0.528 nan 8.380 nan 0.000 0.479 17 P HA 0.091 nan 4.420 nan 0.000 0.261 17 P C -0.233 177.061 177.300 -0.009 0.000 1.352 17 P CA 0.228 63.387 63.100 0.098 0.000 0.891 17 P CB 0.306 32.103 31.700 0.161 0.000 1.383 18 K N 1.088 121.324 120.400 -0.273 0.000 2.262 18 K HA 0.273 4.593 4.320 0.001 0.000 0.282 18 K C -1.148 175.204 176.600 -0.413 0.000 1.066 18 K CA -0.554 55.635 56.287 -0.164 0.000 0.901 18 K CB 0.126 32.577 32.500 -0.081 0.000 1.089 18 K HN -0.106 nan 8.250 nan 0.000 0.476 19 F N 6.456 126.526 119.950 0.200 0.000 2.453 19 F HA 0.252 4.779 4.527 0.001 0.000 0.358 19 F C -1.938 174.027 175.800 0.275 0.000 1.129 19 F CA -2.364 55.758 58.000 0.203 0.000 1.200 19 F CB 1.109 40.259 39.000 0.250 0.000 1.431 19 F HN 0.371 nan 8.300 nan 0.000 0.503 20 P HA 0.010 nan 4.420 nan 0.000 0.261 20 P C -0.569 177.046 177.300 0.525 0.000 1.183 20 P CA 0.921 64.252 63.100 0.385 0.000 0.761 20 P CB 0.709 32.595 31.700 0.310 0.000 0.785 21 H N 1.972 121.236 119.070 0.324 0.000 2.902 21 H HA 0.519 5.075 4.556 0.001 0.000 0.297 21 H C -1.820 173.692 175.328 0.306 0.000 1.406 21 H CA -1.011 55.215 56.048 0.297 0.000 1.134 21 H CB 0.417 30.140 29.762 -0.064 0.000 1.833 21 H HN 0.206 nan 8.280 nan 0.000 0.527 22 L N 1.013 122.328 121.223 0.153 0.000 2.381 22 L HA 0.606 4.946 4.340 0.001 0.000 0.268 22 L C -0.047 176.860 176.870 0.063 0.000 0.997 22 L CA -0.781 54.052 54.840 -0.011 0.000 0.818 22 L CB 2.624 44.598 42.059 -0.143 0.000 1.310 22 L HN 0.548 nan 8.230 nan 0.000 0.416 23 R N 1.974 122.496 120.500 0.038 0.000 2.451 23 R HA 0.456 4.797 4.340 0.001 0.000 0.307 23 R C -1.410 174.931 176.300 0.068 0.000 0.965 23 R CA -0.603 55.585 56.100 0.146 0.000 0.865 23 R CB 1.240 31.682 30.300 0.237 0.000 1.174 23 R HN 0.349 nan 8.270 nan 0.000 0.455 24 F N 4.692 124.731 119.950 0.148 0.000 2.495 24 F HA 0.026 4.553 4.527 0.000 0.000 0.365 24 F C 1.859 177.728 175.800 0.115 0.000 1.090 24 F CA -0.126 57.973 58.000 0.165 0.000 1.235 24 F CB 0.797 39.868 39.000 0.119 0.000 1.119 24 F HN 0.459 nan 8.300 nan 0.000 0.562 25 M N 1.001 120.735 119.600 0.224 0.000 2.106 25 M HA -0.199 4.281 4.480 0.001 0.000 0.259 25 M C 0.832 177.210 176.300 0.131 0.000 1.068 25 M CA 1.517 56.897 55.300 0.134 0.000 1.100 25 M CB -0.792 31.854 32.600 0.076 0.000 1.351 25 M HN 0.606 nan 8.290 nan 0.000 0.404 26 Q N 1.525 121.422 119.800 0.161 0.000 2.290 26 Q HA 0.225 4.565 4.340 0.001 0.000 0.259 26 Q C -0.364 175.700 176.000 0.106 0.000 0.941 26 Q CA -0.414 55.455 55.803 0.110 0.000 0.912 26 Q CB 1.431 30.222 28.738 0.089 0.000 1.244 26 Q HN 0.391 nan 8.270 nan 0.000 0.441 27 T N 1.021 115.619 114.554 0.073 0.000 2.813 27 T HA 0.319 4.669 4.350 0.001 0.000 0.297 27 T C 0.486 175.207 174.700 0.035 0.000 1.036 27 T CA -0.677 61.457 62.100 0.056 0.000 1.044 27 T CB 0.450 69.344 68.868 0.044 0.000 0.993 27 T HN 0.548 nan 8.240 nan 0.000 0.535 28 L N 2.396 123.633 121.223 0.023 0.000 2.418 28 L HA 0.415 4.755 4.340 0.001 0.000 0.265 28 L C -1.576 175.303 176.870 0.016 0.000 1.143 28 L CA -2.256 52.592 54.840 0.012 0.000 0.809 28 L CB 0.545 42.611 42.059 0.012 0.000 1.124 28 L HN 0.600 nan 8.230 nan 0.000 0.456 29 P HA 0.187 nan 4.420 nan 0.000 0.278 29 P C -0.953 176.358 177.300 0.019 0.000 1.266 29 P CA -0.554 62.554 63.100 0.014 0.000 0.807 29 P CB 0.910 32.615 31.700 0.009 0.000 1.094 30 A N 0.547 123.378 122.820 0.018 0.000 2.483 30 A HA 0.458 4.779 4.320 0.001 0.000 0.238 30 A C 0.405 178.005 177.584 0.027 0.000 1.070 30 A CA 0.081 52.130 52.037 0.021 0.000 0.770 30 A CB -0.502 18.506 19.000 0.013 0.000 1.008 30 A HN 0.484 nan 8.150 nan 0.000 0.497 31 V N -0.300 119.643 119.914 0.047 0.000 3.159 31 V HA 0.740 4.860 4.120 0.001 0.000 0.308 31 V C 0.154 176.307 176.094 0.098 0.000 1.190 31 V CA -0.901 61.438 62.300 0.066 0.000 1.037 31 V CB 1.933 33.807 31.823 0.084 0.000 1.060 31 V HN 0.932 nan 8.190 nan 0.000 0.437 32 R N -0.000 120.528 120.500 0.048 0.000 2.469 32 R HA 0.452 4.793 4.340 0.001 0.000 0.250 32 R C -0.094 176.052 176.300 -0.256 0.000 0.909 32 R CA -0.122 55.955 56.100 -0.039 0.000 1.050 32 R CB 0.928 31.183 30.300 -0.076 0.000 1.256 32 R HN 0.847 nan 8.270 nan 0.000 0.550 33 Q N 0.571 120.307 119.800 -0.105 0.000 2.418 33 Q HA 0.545 4.886 4.340 0.001 0.000 0.282 33 Q C -1.948 174.118 176.000 0.110 0.000 1.044 33 Q CA -0.946 54.760 55.803 -0.162 0.000 0.813 33 Q CB 2.992 31.637 28.738 -0.155 0.000 1.428 33 Q HN -0.121 nan 8.270 nan 0.000 0.402 34 L N 0.304 121.657 121.223 0.217 0.000 2.549 34 L HA 0.528 4.869 4.340 0.001 0.000 0.259 34 L C -1.642 175.301 176.870 0.122 0.000 0.934 34 L CA 0.177 55.074 54.840 0.094 0.000 0.865 34 L CB 2.791 44.749 42.059 -0.169 0.000 1.352 34 L HN 0.655 nan 8.230 nan 0.000 0.410 35 T N 3.541 118.149 114.554 0.091 0.000 2.840 35 T HA 0.697 5.047 4.350 0.001 0.000 0.287 35 T C -1.146 173.617 174.700 0.104 0.000 0.991 35 T CA -0.378 61.811 62.100 0.148 0.000 0.964 35 T CB 1.471 70.428 68.868 0.149 0.000 0.954 35 T HN 0.279 nan 8.240 nan 0.000 0.438 36 V N 3.378 123.306 119.914 0.024 0.000 2.407 36 V HA 0.490 4.611 4.120 0.001 0.000 0.291 36 V C -0.218 175.879 176.094 0.006 0.000 1.018 36 V CA -0.735 61.482 62.300 -0.139 0.000 0.842 36 V CB 1.171 32.673 31.823 -0.535 0.000 0.996 36 V HN 1.026 nan 8.190 nan 0.000 0.426 37 c N 5.239 123.865 118.600 0.043 0.000 2.561 37 c HA 0.987 5.557 4.570 0.001 0.000 0.319 37 c C -0.371 173.653 174.090 -0.109 0.000 1.198 37 c CA -0.565 55.772 56.329 0.012 0.000 1.665 37 c CB 1.698 44.351 42.510 0.238 0.000 2.258 37 c HN 0.958 nan 8.230 nan 0.000 0.493 38 Q N 0.992 120.603 119.800 -0.316 0.000 2.776 38 Q HA 0.404 4.745 4.340 0.001 0.000 0.289 38 Q C -2.033 173.780 176.000 -0.313 0.000 0.912 38 Q CA -0.716 54.921 55.803 -0.277 0.000 0.789 38 Q CB 1.066 29.657 28.738 -0.246 0.000 1.498 38 Q HN 0.810 nan 8.270 nan 0.000 0.408 39 R N 1.185 121.616 120.500 -0.114 0.000 2.294 39 R HA 0.748 5.088 4.340 0.001 0.000 0.319 39 R C 0.005 176.510 176.300 0.341 0.000 0.984 39 R CA -0.365 55.798 56.100 0.105 0.000 0.861 39 R CB 0.955 31.261 30.300 0.010 0.000 1.104 39 R HN 0.662 nan 8.270 nan 0.000 0.451 40 I N -1.600 119.223 120.570 0.423 0.000 2.730 40 I HA 0.517 4.688 4.170 0.001 0.000 0.298 40 I C -0.919 175.308 176.117 0.185 0.000 1.089 40 I CA -1.014 60.483 61.300 0.329 0.000 1.041 40 I CB 2.420 40.489 38.000 0.115 0.000 1.235 40 I HN 0.434 nan 8.210 nan 0.000 0.423 41 K N 6.289 126.562 120.400 -0.210 0.000 2.579 41 K HA 0.499 4.819 4.320 0.001 0.000 0.225 41 K C -2.736 173.672 176.600 -0.320 0.000 0.992 41 K CA -1.795 54.191 56.287 -0.502 0.000 1.018 41 K CB 1.526 33.279 32.500 -1.245 0.000 1.249 41 K HN 0.433 nan 8.250 nan 0.000 0.489 42 P HA 0.022 nan 4.420 nan 0.000 0.271 42 P C -0.218 176.955 177.300 -0.212 0.000 1.216 42 P CA -0.280 62.690 63.100 -0.218 0.000 0.776 42 P CB 0.543 32.273 31.700 0.050 0.000 0.881 43 F N 0.894 120.512 119.950 -0.553 0.000 2.582 43 F HA 0.102 4.629 4.527 0.001 0.000 0.290 43 F C 1.466 177.126 175.800 -0.233 0.000 1.115 43 F CA 0.485 58.267 58.000 -0.363 0.000 1.445 43 F CB -0.883 37.904 39.000 -0.355 0.000 1.126 43 F HN 0.443 nan 8.300 nan 0.000 0.574 44 H N -3.642 115.414 119.070 -0.024 0.000 2.797 44 H HA 0.578 5.135 4.556 0.001 0.000 0.372 44 H C 0.706 176.036 175.328 0.004 0.000 1.168 44 H CA -1.079 54.959 56.048 -0.017 0.000 1.163 44 H CB 0.866 30.606 29.762 -0.036 0.000 1.778 44 H HN -0.228 nan 8.280 nan 0.000 0.551 45 R N 0.189 120.816 120.500 0.211 0.000 2.200 45 R HA 0.008 4.348 4.340 0.001 0.000 0.208 45 R C 0.134 176.564 176.300 0.216 0.000 1.033 45 R CA 0.296 56.496 56.100 0.167 0.000 1.000 45 R CB -0.023 30.337 30.300 0.100 0.000 0.906 45 R HN 0.773 nan 8.270 nan 0.000 0.462 46 N N 1.118 119.938 118.700 0.199 0.000 2.482 46 N HA -0.033 4.708 4.740 0.001 0.000 0.260 46 N C -0.494 175.133 175.510 0.195 0.000 1.236 46 N CA 0.124 53.222 53.050 0.080 0.000 0.938 46 N CB 0.438 38.864 38.487 -0.102 0.000 1.128 46 N HN -0.261 nan 8.380 nan 0.000 0.448 47 T N 0.245 114.856 114.554 0.094 0.000 2.923 47 T HA 0.324 4.675 4.350 0.001 0.000 0.304 47 T C 0.560 175.359 174.700 0.165 0.000 1.044 47 T CA 0.313 62.493 62.100 0.134 0.000 1.141 47 T CB 0.077 68.955 68.868 0.017 0.000 1.023 47 T HN 0.707 nan 8.240 nan 0.000 0.533 48 G N 1.766 110.687 108.800 0.201 0.000 2.719 48 G HA2 0.543 4.504 3.960 0.001 0.000 0.298 48 G HA3 0.543 4.504 3.960 0.001 0.000 0.298 48 G C -1.844 173.076 174.900 0.034 0.000 1.411 48 G CA -0.766 44.520 45.100 0.309 0.000 0.991 48 G HN 0.584 nan 8.290 nan 0.000 0.509 49 Y N 1.602 122.015 120.300 0.189 0.000 2.326 49 Y HA 0.400 4.951 4.550 0.001 0.000 0.337 49 Y C 1.364 177.223 175.900 -0.069 0.000 1.023 49 Y CA -0.462 57.660 58.100 0.037 0.000 1.143 49 Y CB 1.608 40.078 38.460 0.017 0.000 1.183 49 Y HN 0.395 nan 8.280 nan 0.000 0.485 50 I N 1.464 121.961 120.570 -0.121 0.000 2.499 50 I HA -0.027 4.143 4.170 0.001 0.000 0.243 50 I C 0.034 176.088 176.117 -0.104 0.000 1.085 50 I CA 0.440 61.545 61.300 -0.326 0.000 1.422 50 I CB 0.269 37.918 38.000 -0.585 0.000 1.165 50 I HN 0.361 nan 8.210 nan 0.000 0.440 51 F N 1.699 121.555 119.950 -0.157 0.000 2.388 51 F HA 0.461 4.988 4.527 0.001 0.000 0.358 51 F C 0.068 175.886 175.800 0.030 0.000 1.122 51 F CA -0.500 57.469 58.000 -0.052 0.000 1.056 51 F CB 1.228 40.202 39.000 -0.043 0.000 1.155 51 F HN -0.240 nan 8.300 nan 0.000 0.461 52 S N 6.479 122.037 115.700 -0.236 0.000 2.519 52 S HA 0.552 5.023 4.470 0.001 0.000 0.309 52 S C -1.276 173.187 174.600 -0.228 0.000 1.100 52 S CA -0.531 57.595 58.200 -0.123 0.000 1.059 52 S CB 0.837 63.988 63.200 -0.081 0.000 1.008 52 S HN 0.832 nan 8.310 nan 0.000 0.478 53 C N 5.243 124.511 119.300 -0.054 0.000 2.369 53 C HA 0.927 5.388 4.460 0.001 0.000 0.322 53 C C -0.033 174.966 174.990 0.016 0.000 1.258 53 C CA -0.045 58.954 59.018 -0.032 0.000 1.487 53 C CB -0.315 27.481 27.740 0.093 0.000 2.165 53 C HN 1.068 nan 8.230 nan 0.000 0.483 54 A N 4.335 127.155 122.820 0.001 0.000 2.475 54 A HA 0.941 5.262 4.320 0.001 0.000 0.301 54 A C -0.168 177.424 177.584 0.013 0.000 1.059 54 A CA -0.224 51.816 52.037 0.005 0.000 0.710 54 A CB 1.671 20.662 19.000 -0.014 0.000 1.288 54 A HN 1.132 nan 8.150 nan 0.000 0.408 55 T N -1.608 112.956 114.554 0.017 0.000 2.926 55 T HA 0.544 4.895 4.350 0.001 0.000 0.289 55 T C 1.276 175.980 174.700 0.007 0.000 1.054 55 T CA 0.124 62.235 62.100 0.019 0.000 1.015 55 T CB 1.202 70.090 68.868 0.034 0.000 1.167 55 T HN 1.373 nan 8.240 nan 0.000 0.526 56 S N 1.304 117.007 115.700 0.005 0.000 2.383 56 S HA -0.228 4.243 4.470 0.001 0.000 0.229 56 S C 1.654 176.253 174.600 -0.003 0.000 1.030 56 S CA 1.419 59.617 58.200 -0.003 0.000 1.002 56 S CB -0.936 62.263 63.200 -0.001 0.000 0.829 56 S HN 0.882 nan 8.310 nan 0.000 0.467 57 N N 0.889 119.593 118.700 0.008 0.000 2.416 57 N HA -0.020 4.720 4.740 0.001 0.000 0.177 57 N C 0.475 175.989 175.510 0.007 0.000 1.036 57 N CA 0.458 53.514 53.050 0.010 0.000 0.901 57 N CB -0.115 38.385 38.487 0.022 0.000 0.976 57 N HN 0.571 nan 8.380 nan 0.000 0.444 58 Q N 1.250 121.055 119.800 0.008 0.000 2.406 58 Q HA 0.131 4.472 4.340 0.001 0.000 0.244 58 Q C -0.808 175.186 176.000 -0.011 0.000 0.884 58 Q CA -0.536 55.266 55.803 -0.001 0.000 0.813 58 Q CB 1.277 30.026 28.738 0.018 0.000 1.368 58 Q HN 0.133 nan 8.270 nan 0.000 0.439 59 D N 2.001 122.382 120.400 -0.033 0.000 2.347 59 D HA -0.040 4.600 4.640 0.001 0.000 0.215 59 D C -0.402 175.865 176.300 -0.055 0.000 0.976 59 D CA 0.318 54.292 54.000 -0.044 0.000 0.884 59 D CB 0.328 41.090 40.800 -0.063 0.000 0.915 59 D HN 0.357 nan 8.370 nan 0.000 0.526 60 N N 0.870 119.533 118.700 -0.062 0.000 2.761 60 N HA 0.079 4.819 4.740 0.001 0.000 0.317 60 N C 1.059 176.528 175.510 -0.068 0.000 1.546 60 N CA -0.255 52.745 53.050 -0.084 0.000 1.015 60 N CB 1.013 39.432 38.487 -0.112 0.000 1.343 60 N HN 0.085 nan 8.380 nan 0.000 0.504 61 Q N -0.365 119.432 119.800 -0.004 0.000 2.046 61 Q HA 0.046 4.386 4.340 0.001 0.000 0.200 61 Q C -0.288 175.754 176.000 0.070 0.000 0.975 61 Q CA 1.087 56.924 55.803 0.057 0.000 0.836 61 Q CB 0.238 29.049 28.738 0.121 0.000 0.896 61 Q HN 0.413 nan 8.270 nan 0.000 0.428 62 F N -0.115 119.781 119.950 -0.089 0.000 2.651 62 F HA 0.383 4.911 4.527 0.001 0.000 0.329 62 F C -1.684 174.112 175.800 -0.006 0.000 1.186 62 F CA -0.887 57.049 58.000 -0.107 0.000 1.046 62 F CB 1.118 40.079 39.000 -0.065 0.000 1.296 62 F HN -0.163 nan 8.300 nan 0.000 0.497 63 I N 4.411 124.843 120.570 -0.230 0.000 2.548 63 I HA 0.462 4.632 4.170 0.001 0.000 0.287 63 I C -0.545 175.476 176.117 -0.159 0.000 1.103 63 I CA -0.876 60.407 61.300 -0.029 0.000 1.049 63 I CB 2.192 40.198 38.000 0.010 0.000 1.232 63 I HN 0.581 nan 8.210 nan 0.000 0.429 64 T N 1.643 116.150 114.554 -0.079 0.000 2.929 64 T HA 0.852 5.202 4.350 0.001 0.000 0.284 64 T C -0.031 174.561 174.700 -0.180 0.000 1.014 64 T CA -0.563 61.325 62.100 -0.353 0.000 1.051 64 T CB 1.867 70.286 68.868 -0.749 0.000 1.028 64 T HN 0.841 nan 8.240 nan 0.000 0.485 65 S N 1.194 116.785 115.700 -0.183 0.000 2.643 65 S HA 0.777 5.247 4.470 0.001 0.000 0.270 65 S C -0.960 173.662 174.600 0.038 0.000 1.166 65 S CA -1.139 56.963 58.200 -0.163 0.000 0.815 65 S CB 1.419 64.363 63.200 -0.426 0.000 1.139 65 S HN 1.401 nan 8.310 nan 0.000 0.472 66 M N -0.072 119.579 119.600 0.085 0.000 2.721 66 M HA 0.906 5.386 4.480 0.001 0.000 0.271 66 M C -1.997 174.431 176.300 0.213 0.000 1.259 66 M CA -0.981 54.394 55.300 0.125 0.000 0.835 66 M CB 1.876 34.518 32.600 0.069 0.000 1.689 66 M HN 1.247 nan 8.290 nan 0.000 0.470 67 Y N -1.615 118.708 120.300 0.038 0.000 2.641 67 Y HA 0.789 5.339 4.550 0.001 0.000 0.333 67 Y C -2.483 173.396 175.900 -0.036 0.000 1.174 67 Y CA -1.441 56.659 58.100 0.001 0.000 1.057 67 Y CB 0.730 39.139 38.460 -0.084 0.000 1.322 67 Y HN 0.623 nan 8.280 nan 0.000 0.457 68 V N 3.310 123.356 119.914 0.219 0.000 2.495 68 V HA 0.456 4.577 4.120 0.001 0.000 0.298 68 V C -0.089 176.112 176.094 0.179 0.000 1.031 68 V CA -1.225 61.123 62.300 0.080 0.000 0.871 68 V CB 1.426 33.271 31.823 0.036 0.000 0.988 68 V HN 0.803 nan 8.190 nan 0.000 0.432 69 K N 1.770 122.235 120.400 0.108 0.000 2.136 69 K HA 0.197 4.517 4.320 0.001 0.000 0.237 69 K C 1.440 178.073 176.600 0.055 0.000 1.048 69 K CA 0.297 56.654 56.287 0.116 0.000 0.880 69 K CB 0.290 32.833 32.500 0.071 0.000 1.105 69 K HN 0.778 nan 8.250 nan 0.000 0.507 70 S N 0.741 116.463 115.700 0.036 0.000 2.382 70 S HA -0.175 4.295 4.470 0.001 0.000 0.228 70 S C 1.323 175.932 174.600 0.015 0.000 1.027 70 S CA 1.607 59.819 58.200 0.020 0.000 0.991 70 S CB -0.507 62.699 63.200 0.010 0.000 0.823 70 S HN 0.775 nan 8.310 nan 0.000 0.469 71 D N 1.079 121.487 120.400 0.012 0.000 2.371 71 D HA 0.176 4.816 4.640 0.001 0.000 0.221 71 D C 1.441 177.743 176.300 0.004 0.000 0.986 71 D CA 0.788 54.792 54.000 0.006 0.000 0.899 71 D CB -0.895 39.907 40.800 0.003 0.000 0.902 71 D HN 0.645 nan 8.370 nan 0.000 0.530 72 G N -0.516 108.286 108.800 0.003 0.000 2.175 72 G HA2 -0.255 3.705 3.960 0.001 0.000 0.244 72 G HA3 -0.255 3.705 3.960 0.001 0.000 0.244 72 G C 0.356 175.233 174.900 -0.037 0.000 0.982 72 G CA 0.215 45.310 45.100 -0.007 0.000 0.641 72 G HN 0.463 nan 8.290 nan 0.000 0.527 73 T N 1.657 116.186 114.554 -0.040 0.000 2.888 73 T HA 0.427 4.778 4.350 0.001 0.000 0.301 73 T C 0.483 175.107 174.700 -0.126 0.000 1.001 73 T CA 0.164 62.220 62.100 -0.073 0.000 1.147 73 T CB 1.949 70.780 68.868 -0.062 0.000 0.931 73 T HN 0.740 nan 8.240 nan 0.000 0.541 74 L N 3.581 124.707 121.223 -0.161 0.000 2.397 74 L HA 0.395 4.736 4.340 0.001 0.000 0.271 74 L C 0.107 176.822 176.870 -0.259 0.000 1.148 74 L CA 0.159 54.872 54.840 -0.213 0.000 0.825 74 L CB 0.460 42.385 42.059 -0.222 0.000 1.117 74 L HN 0.557 nan 8.230 nan 0.000 0.456 75 N N 5.088 123.566 118.700 -0.371 0.000 2.480 75 N HA 0.365 5.106 4.740 0.001 0.000 0.289 75 N C -1.636 173.731 175.510 -0.237 0.000 1.073 75 N CA -0.442 52.341 53.050 -0.445 0.000 0.885 75 N CB 1.543 39.392 38.487 -1.063 0.000 1.421 75 N HN 0.564 nan 8.380 nan 0.000 0.503 76 L N 1.729 122.906 121.223 -0.076 0.000 2.289 76 L HA 0.605 4.946 4.340 0.001 0.000 0.285 76 L C 1.013 177.962 176.870 0.133 0.000 1.049 76 L CA -0.722 54.129 54.840 0.017 0.000 0.804 76 L CB 1.629 43.572 42.059 -0.193 0.000 1.195 76 L HN 0.430 nan 8.230 nan 0.000 0.428 77 G N 2.778 111.676 108.800 0.163 0.000 2.473 77 G HA2 0.702 4.663 3.960 0.001 0.000 0.321 77 G HA3 0.702 4.663 3.960 0.001 0.000 0.321 77 G C -1.804 173.006 174.900 -0.151 0.000 1.200 77 G CA -0.401 44.531 45.100 -0.280 0.000 0.963 77 G HN 0.368 nan 8.290 nan 0.000 0.483 78 L N -0.337 120.711 121.223 -0.292 0.000 2.445 78 L HA 0.720 5.061 4.340 0.001 0.000 0.262 78 L C -0.798 175.859 176.870 -0.355 0.000 0.974 78 L CA -0.647 54.007 54.840 -0.309 0.000 0.822 78 L CB 2.488 44.420 42.059 -0.212 0.000 1.339 78 L HN 0.619 nan 8.230 nan 0.000 0.409 79 Q N 3.176 122.721 119.800 -0.425 0.000 2.285 79 Q HA 0.747 5.087 4.340 0.001 0.000 0.269 79 Q C -2.190 173.534 176.000 -0.459 0.000 1.030 79 Q CA -0.675 54.926 55.803 -0.336 0.000 0.788 79 Q CB 2.357 30.982 28.738 -0.189 0.000 1.266 79 Q HN 0.608 nan 8.270 nan 0.000 0.438 80 V N 4.158 123.828 119.914 -0.407 0.000 2.604 80 V HA 0.315 4.436 4.120 0.001 0.000 0.305 80 V C 0.015 175.893 176.094 -0.360 0.000 1.043 80 V CA -0.689 61.338 62.300 -0.455 0.000 0.888 80 V CB 1.578 33.039 31.823 -0.603 0.000 0.995 80 V HN 1.049 nan 8.190 nan 0.000 0.429 81 N N 3.804 122.259 118.700 -0.409 0.000 2.714 81 N HA -0.253 4.487 4.740 0.001 0.000 0.252 81 N C 0.635 175.992 175.510 -0.255 0.000 1.014 81 N CA 1.472 54.243 53.050 -0.463 0.000 0.735 81 N CB -0.758 37.177 38.487 -0.920 0.000 0.924 81 N HN 1.874 nan 8.380 nan 0.000 0.540 82 A N -1.745 120.963 122.820 -0.187 0.000 2.832 82 A HA -0.234 4.086 4.320 0.001 0.000 0.280 82 A C 1.102 178.618 177.584 -0.114 0.000 1.464 82 A CA 1.571 53.530 52.037 -0.131 0.000 0.804 82 A CB -2.357 16.583 19.000 -0.100 0.000 1.020 82 A HN 1.773 nan 8.150 nan 0.000 0.563 83 S N -0.026 115.594 115.700 -0.133 0.000 2.625 83 S HA 0.689 5.160 4.470 0.001 0.000 0.262 83 S C 0.671 175.224 174.600 -0.079 0.000 1.223 83 S CA 0.265 58.407 58.200 -0.097 0.000 0.993 83 S CB 0.772 63.910 63.200 -0.103 0.000 1.051 83 S HN 2.079 nan 8.310 nan 0.000 0.562 84 S N 0.483 116.150 115.700 -0.055 0.000 2.632 84 S HA 0.334 4.804 4.470 0.001 0.000 0.271 84 S C -0.218 174.338 174.600 -0.073 0.000 1.260 84 S CA -0.966 57.214 58.200 -0.034 0.000 1.010 84 S CB -0.154 63.044 63.200 -0.003 0.000 0.965 84 S HN 0.661 nan 8.310 nan 0.000 0.534 85 N N 2.529 121.188 118.700 -0.067 0.000 2.440 85 N HA 0.097 4.837 4.740 0.001 0.000 0.265 85 N C -0.460 174.843 175.510 -0.345 0.000 1.239 85 N CA 0.244 53.156 53.050 -0.231 0.000 0.909 85 N CB 0.306 38.660 38.487 -0.221 0.000 1.066 85 N HN 0.505 nan 8.380 nan 0.000 0.474 86 K N 2.735 122.910 120.400 -0.375 0.000 2.201 86 K HA 0.302 4.622 4.320 0.001 0.000 0.278 86 K C -0.537 175.807 176.600 -0.427 0.000 1.027 86 K CA -0.338 55.795 56.287 -0.256 0.000 0.909 86 K CB 0.813 33.233 32.500 -0.132 0.000 1.062 86 K HN 0.389 nan 8.250 nan 0.000 0.465 87 Y N 1.512 121.820 120.300 0.013 0.000 2.468 87 Y HA 0.517 5.067 4.550 0.001 0.000 0.342 87 Y C 0.241 176.114 175.900 -0.045 0.000 1.021 87 Y CA -0.854 57.237 58.100 -0.014 0.000 1.079 87 Y CB 1.665 40.137 38.460 0.021 0.000 1.226 87 Y HN 0.312 nan 8.280 nan 0.000 0.460 88 I N 2.273 122.895 120.570 0.086 0.000 2.512 88 I HA 0.273 4.444 4.170 0.001 0.000 0.287 88 I C -0.624 175.462 176.117 -0.053 0.000 1.069 88 I CA -0.789 60.507 61.300 -0.007 0.000 1.056 88 I CB 2.001 39.965 38.000 -0.061 0.000 1.229 88 I HN 0.618 nan 8.210 nan 0.000 0.429 89 S N 4.775 120.437 115.700 -0.064 0.000 2.584 89 S HA 0.505 4.975 4.470 0.001 0.000 0.273 89 S C -0.418 174.122 174.600 -0.100 0.000 1.311 89 S CA -0.450 57.688 58.200 -0.105 0.000 1.034 89 S CB 1.265 64.411 63.200 -0.090 0.000 0.939 89 S HN 0.639 nan 8.310 nan 0.000 0.513 90 c N 4.253 122.786 118.600 -0.111 0.000 2.382 90 c HA 0.564 5.135 4.570 0.001 0.000 0.327 90 c C -1.788 172.259 174.090 -0.072 0.000 1.250 90 c CA -1.424 54.850 56.329 -0.093 0.000 1.707 90 c CB 1.309 43.759 42.510 -0.099 0.000 2.272 90 c HN 0.772 nan 8.230 nan 0.000 0.506 91 P HA 0.178 nan 4.420 nan 0.000 0.237 91 P C -0.502 176.788 177.300 -0.017 0.000 1.701 91 P CA 0.888 63.970 63.100 -0.031 0.000 0.955 91 P CB -0.077 31.610 31.700 -0.022 0.000 1.937 92 I N -0.936 119.615 120.570 -0.031 0.000 2.692 92 I HA 0.282 4.453 4.170 0.001 0.000 0.293 92 I C -0.764 175.329 176.117 -0.040 0.000 1.200 92 I CA -1.077 60.215 61.300 -0.013 0.000 1.036 92 I CB 3.057 41.058 38.000 0.001 0.000 1.258 92 I HN -0.175 nan 8.210 nan 0.000 0.421 93 E N 7.554 127.753 120.200 -0.001 0.000 2.130 93 E HA 0.285 4.635 4.350 0.001 0.000 0.284 93 E C -0.895 175.700 176.600 -0.008 0.000 1.018 93 E CA -0.758 55.638 56.400 -0.007 0.000 0.817 93 E CB 0.901 30.615 29.700 0.024 0.000 1.078 93 E HN 0.372 nan 8.360 nan 0.000 0.396 94 I N 4.155 124.668 120.570 -0.095 0.000 2.474 94 I HA 0.104 4.275 4.170 0.001 0.000 0.287 94 I C 0.275 176.419 176.117 0.046 0.000 1.048 94 I CA -0.048 61.161 61.300 -0.152 0.000 1.383 94 I CB 1.027 38.860 38.000 -0.279 0.000 1.412 94 I HN 0.500 nan 8.210 nan 0.000 0.531 95 E N 6.956 127.280 120.200 0.207 0.000 2.141 95 E HA 0.350 4.701 4.350 0.001 0.000 0.259 95 E C -0.408 176.304 176.600 0.185 0.000 0.883 95 E CA -0.770 55.733 56.400 0.171 0.000 0.744 95 E CB 1.805 31.609 29.700 0.173 0.000 1.150 95 E HN 0.424 nan 8.360 nan 0.000 0.420 96 L N 1.181 122.473 121.223 0.114 0.000 2.593 96 L HA -0.012 4.329 4.340 0.001 0.000 0.287 96 L C 1.481 178.415 176.870 0.107 0.000 1.243 96 L CA 1.145 56.050 54.840 0.108 0.000 0.890 96 L CB -0.118 41.986 42.059 0.075 0.000 1.134 96 L HN 0.942 nan 8.230 nan 0.000 0.502 97 G N 1.195 110.067 108.800 0.121 0.000 2.175 97 G HA2 -0.184 3.776 3.960 0.001 0.000 0.244 97 G HA3 -0.184 3.776 3.960 0.001 0.000 0.244 97 G C 0.128 175.009 174.900 -0.031 0.000 0.982 97 G CA -0.392 44.756 45.100 0.079 0.000 0.641 97 G HN 0.517 nan 8.290 nan 0.000 0.527 98 Q N -1.065 118.731 119.800 -0.007 0.000 2.297 98 Q HA 0.593 4.933 4.340 0.001 0.000 0.268 98 Q C -0.373 175.461 176.000 -0.276 0.000 1.045 98 Q CA -0.778 54.956 55.803 -0.114 0.000 0.861 98 Q CB 1.126 29.826 28.738 -0.062 0.000 1.344 98 Q HN 0.370 nan 8.270 nan 0.000 0.452 99 W N 1.241 122.374 121.300 -0.279 0.000 2.261 99 W HA 0.384 5.045 4.660 0.002 0.000 0.323 99 W C -0.489 175.658 176.519 -0.620 0.000 1.243 99 W CA 0.037 57.230 57.345 -0.253 0.000 1.210 99 W CB 0.626 30.020 29.460 -0.111 0.000 1.149 99 W HN 0.417 nan 8.180 nan 0.000 0.562 100 Y N 0.817 121.349 120.300 0.386 0.000 2.544 100 Y HA 0.184 4.735 4.550 0.001 0.000 0.342 100 Y C -0.219 175.820 175.900 0.233 0.000 1.062 100 Y CA -1.372 56.874 58.100 0.245 0.000 1.023 100 Y CB 1.508 40.058 38.460 0.150 0.000 1.308 100 Y HN 0.316 nan 8.280 nan 0.000 0.457 101 H N 2.221 121.443 119.070 0.253 0.000 2.458 101 H HA 0.762 5.319 4.556 0.001 0.000 0.330 101 H C -1.617 173.797 175.328 0.144 0.000 1.111 101 H CA -0.348 55.793 56.048 0.155 0.000 1.245 101 H CB 1.464 31.276 29.762 0.083 0.000 1.456 101 H HN 0.543 nan 8.280 nan 0.000 0.488 102 V N 4.882 124.589 119.914 -0.345 0.000 2.841 102 V HA 0.291 4.411 4.120 0.001 0.000 0.310 102 V C -0.522 175.482 176.094 -0.150 0.000 1.090 102 V CA -0.592 61.635 62.300 -0.121 0.000 0.930 102 V CB 1.983 33.779 31.823 -0.047 0.000 1.014 102 V HN 0.878 nan 8.190 nan 0.000 0.425 103 c N 2.738 121.358 118.600 0.034 0.000 2.712 103 c HA 0.704 5.274 4.570 0.001 0.000 0.308 103 c C -0.740 173.421 174.090 0.118 0.000 1.201 103 c CA -0.769 55.626 56.329 0.110 0.000 1.554 103 c CB 1.547 44.120 42.510 0.106 0.000 2.117 103 c HN 0.971 nan 8.230 nan 0.000 0.480 104 H N 0.406 119.544 119.070 0.113 0.000 2.646 104 H HA 0.575 5.132 4.556 0.001 0.000 0.328 104 H C -0.729 174.733 175.328 0.224 0.000 0.998 104 H CA -0.188 55.956 56.048 0.159 0.000 1.225 104 H CB 1.296 31.135 29.762 0.128 0.000 1.457 104 H HN 0.377 nan 8.280 nan 0.000 0.505 105 V N 3.867 123.985 119.914 0.340 0.000 2.384 105 V HA 0.206 4.327 4.120 0.001 0.000 0.287 105 V C -0.824 175.492 176.094 0.371 0.000 1.020 105 V CA -0.843 61.638 62.300 0.301 0.000 0.850 105 V CB 0.926 32.890 31.823 0.236 0.000 0.987 105 V HN 0.736 nan 8.190 nan 0.000 0.436 106 W N 4.298 125.725 121.300 0.212 0.000 2.819 106 W HA 0.707 5.367 4.660 0.001 0.000 0.337 106 W C -0.375 176.236 176.519 0.153 0.000 1.077 106 W CA -0.638 56.838 57.345 0.218 0.000 1.226 106 W CB 2.097 31.804 29.460 0.412 0.000 1.419 106 W HN 0.466 nan 8.180 nan 0.000 0.502 107 S N 3.647 118.815 115.700 -0.887 0.000 2.774 107 S HA 0.381 4.852 4.470 0.001 0.000 0.297 107 S C 0.745 174.595 174.600 -1.250 0.000 1.143 107 S CA 0.025 57.652 58.200 -0.954 0.000 1.090 107 S CB 0.608 63.572 63.200 -0.395 0.000 1.019 107 S HN 0.896 nan 8.310 nan 0.000 0.482 108 G N 2.971 110.766 108.800 -1.675 0.000 2.471 108 G HA2 -0.075 3.886 3.960 0.001 0.000 0.219 108 G HA3 -0.075 3.886 3.960 0.001 0.000 0.219 108 G C 1.224 175.964 174.900 -0.267 0.000 1.125 108 G CA 0.975 45.657 45.100 -0.696 0.000 0.775 108 G HN 0.625 nan 8.290 nan 0.000 0.548 109 V N 2.358 122.088 119.914 -0.307 0.000 2.261 109 V HA -0.142 3.979 4.120 0.001 0.000 0.246 109 V C 2.419 178.451 176.094 -0.102 0.000 1.047 109 V CA 2.295 64.502 62.300 -0.155 0.000 1.015 109 V CB -0.299 31.438 31.823 -0.145 0.000 0.642 109 V HN 0.647 nan 8.190 nan 0.000 0.446 110 D N -0.968 119.358 120.400 -0.123 0.000 2.398 110 D HA 0.176 4.816 4.640 0.001 0.000 0.210 110 D C 1.510 177.788 176.300 -0.037 0.000 1.094 110 D CA 0.811 54.773 54.000 -0.064 0.000 0.839 110 D CB 0.442 41.206 40.800 -0.059 0.000 0.963 110 D HN 0.524 nan 8.370 nan 0.000 0.506 111 G N 1.381 110.146 108.800 -0.059 0.000 2.160 111 G HA2 -0.339 3.622 3.960 0.001 0.000 0.251 111 G HA3 -0.339 3.622 3.960 0.001 0.000 0.251 111 G C 0.128 175.068 174.900 0.066 0.000 1.008 111 G CA 0.228 45.357 45.100 0.049 0.000 0.724 111 G HN 0.641 nan 8.290 nan 0.000 0.514 112 R N -0.337 120.157 120.500 -0.011 0.000 2.404 112 R HA 0.736 5.076 4.340 0.001 0.000 0.291 112 R C 0.247 176.609 176.300 0.104 0.000 1.025 112 R CA -0.776 55.345 56.100 0.035 0.000 0.991 112 R CB 0.551 30.851 30.300 -0.000 0.000 1.053 112 R HN 0.315 nan 8.270 nan 0.000 0.479 113 M N 3.729 123.410 119.600 0.134 0.000 2.311 113 M HA 0.583 5.064 4.480 0.001 0.000 0.325 113 M C -1.788 174.562 176.300 0.083 0.000 1.061 113 M CA -0.446 54.959 55.300 0.174 0.000 0.957 113 M CB 2.077 34.770 32.600 0.155 0.000 1.646 113 M HN 0.779 nan 8.290 nan 0.000 0.434 114 A N 4.311 127.189 122.820 0.096 0.000 2.455 114 A HA 0.750 5.071 4.320 0.001 0.000 0.300 114 A C -1.348 176.230 177.584 -0.011 0.000 1.040 114 A CA -0.634 51.402 52.037 -0.002 0.000 0.697 114 A CB 1.550 20.579 19.000 0.048 0.000 1.265 114 A HN 0.951 nan 8.150 nan 0.000 0.407 115 V N -0.684 119.099 119.914 -0.218 0.000 2.864 115 V HA 0.939 5.060 4.120 0.001 0.000 0.314 115 V C -1.268 174.610 176.094 -0.359 0.000 1.073 115 V CA -0.980 61.194 62.300 -0.209 0.000 0.956 115 V CB 1.378 33.016 31.823 -0.310 0.000 1.023 115 V HN 0.782 nan 8.190 nan 0.000 0.435 116 Y N 1.009 121.240 120.300 -0.114 0.000 2.477 116 Y HA 0.861 5.412 4.550 0.001 0.000 0.347 116 Y C 0.196 176.083 175.900 -0.021 0.000 0.981 116 Y CA -0.479 57.595 58.100 -0.042 0.000 1.033 116 Y CB 2.483 40.945 38.460 0.002 0.000 1.245 116 Y HN 1.075 nan 8.280 nan 0.000 0.455 117 A N 2.573 125.478 122.820 0.143 0.000 2.332 117 A HA 0.605 4.925 4.320 0.001 0.000 0.300 117 A C -0.391 177.303 177.584 0.184 0.000 1.153 117 A CA -0.848 51.267 52.037 0.130 0.000 0.764 117 A CB 0.171 19.197 19.000 0.044 0.000 1.174 117 A HN 0.893 nan 8.150 nan 0.000 0.467 118 N N 1.426 120.276 118.700 0.249 0.000 2.740 118 N HA -0.210 4.530 4.740 0.001 0.000 0.248 118 N C 1.021 176.609 175.510 0.130 0.000 1.062 118 N CA 2.386 55.561 53.050 0.208 0.000 0.704 118 N CB -1.222 37.373 38.487 0.180 0.000 0.968 118 N HN 2.158 nan 8.380 nan 0.000 0.547 119 G N -2.315 106.575 108.800 0.149 0.000 2.205 119 G HA2 -0.322 3.639 3.960 0.001 0.000 0.261 119 G HA3 -0.322 3.639 3.960 0.001 0.000 0.261 119 G C 0.107 175.100 174.900 0.154 0.000 0.980 119 G CA 0.672 45.809 45.100 0.063 0.000 0.632 119 G HN 0.584 nan 8.290 nan 0.000 0.533 120 S N 2.315 118.135 115.700 0.201 0.000 2.549 120 S HA 0.678 5.148 4.470 0.001 0.000 0.297 120 S C -2.324 172.377 174.600 0.168 0.000 1.115 120 S CA -0.941 57.370 58.200 0.184 0.000 1.059 120 S CB 2.629 65.882 63.200 0.088 0.000 1.046 120 S HN 0.285 nan 8.310 nan 0.000 0.506 121 P HA 0.238 nan 4.420 nan 0.000 0.276 121 P C -0.204 176.936 177.300 -0.266 0.000 1.235 121 P CA -0.289 62.561 63.100 -0.417 0.000 0.772 121 P CB 0.618 32.141 31.700 -0.296 0.000 0.871 122 c N 2.658 121.063 118.600 -0.325 0.000 2.611 122 c HA 0.517 5.087 4.570 0.001 0.000 0.282 122 c C 1.335 175.322 174.090 -0.171 0.000 1.321 122 c CA 0.914 57.128 56.329 -0.191 0.000 1.747 122 c CB -0.646 41.761 42.510 -0.172 0.000 2.124 122 c HN 0.837 nan 8.230 nan 0.000 0.531 123 G N 0.024 108.690 108.800 -0.222 0.000 2.352 123 G HA2 0.435 4.395 3.960 0.001 0.000 0.302 123 G HA3 0.435 4.395 3.960 0.001 0.000 0.302 123 G C -0.858 173.950 174.900 -0.153 0.000 1.370 123 G CA 0.122 45.131 45.100 -0.151 0.000 0.918 123 G HN 0.334 nan 8.290 nan 0.000 0.610 124 T N -2.354 112.146 114.554 -0.091 0.000 2.864 124 T HA 0.850 5.200 4.350 0.001 0.000 0.289 124 T C -0.300 174.384 174.700 -0.026 0.000 1.082 124 T CA -0.488 61.577 62.100 -0.059 0.000 1.009 124 T CB 2.267 71.110 68.868 -0.041 0.000 1.234 124 T HN 1.481 nan 8.240 nan 0.000 0.526 125 M N 0.855 120.455 119.600 -0.000 0.000 2.421 125 M HA 0.508 4.988 4.480 0.001 0.000 0.287 125 M C -1.623 174.697 176.300 0.033 0.000 1.183 125 M CA -0.559 54.749 55.300 0.014 0.000 0.916 125 M CB 2.178 34.786 32.600 0.013 0.000 1.701 125 M HN 0.684 nan 8.290 nan 0.000 0.470 126 E N 1.996 122.214 120.200 0.031 0.000 2.267 126 E HA 0.371 4.722 4.350 0.001 0.000 0.258 126 E C -0.563 176.069 176.600 0.053 0.000 1.074 126 E CA -0.176 56.248 56.400 0.039 0.000 0.915 126 E CB 0.610 30.326 29.700 0.026 0.000 1.186 126 E HN 0.820 nan 8.360 nan 0.000 0.439 127 N N -0.331 118.406 118.700 0.062 0.000 2.696 127 N HA -0.151 4.590 4.740 0.001 0.000 0.256 127 N C -1.194 174.372 175.510 0.093 0.000 1.031 127 N CA 0.438 53.531 53.050 0.072 0.000 0.730 127 N CB -1.025 37.491 38.487 0.048 0.000 0.894 127 N HN 0.092 nan 8.380 nan 0.000 0.544 128 V N -0.411 119.597 119.914 0.157 0.000 2.340 128 V HA 0.562 4.683 4.120 0.001 0.000 0.277 128 V C 1.231 177.560 176.094 0.390 0.000 1.017 128 V CA 0.039 62.451 62.300 0.187 0.000 0.820 128 V CB 1.204 33.137 31.823 0.183 0.000 1.028 128 V HN 0.619 nan 8.190 nan 0.000 0.436 129 G N 3.582 112.547 108.800 0.275 0.000 2.198 129 G HA2 -0.297 3.664 3.960 0.001 0.000 0.260 129 G HA3 -0.297 3.664 3.960 0.001 0.000 0.260 129 G C 0.288 175.485 174.900 0.496 0.000 1.025 129 G CA 0.592 45.949 45.100 0.428 0.000 0.769 129 G HN 0.767 nan 8.290 nan 0.000 0.507 130 K N 0.175 120.745 120.400 0.283 0.000 2.430 130 K HA 0.395 4.716 4.320 0.001 0.000 0.280 130 K C 1.682 178.387 176.600 0.175 0.000 1.063 130 K CA 1.125 57.520 56.287 0.181 0.000 1.071 130 K CB -0.438 32.129 32.500 0.110 0.000 0.899 130 K HN 1.454 nan 8.250 nan 0.000 0.473 131 G N 2.692 111.579 108.800 0.145 0.000 2.176 131 G HA2 -0.305 3.656 3.960 0.001 0.000 0.253 131 G HA3 -0.305 3.656 3.960 0.001 0.000 0.253 131 G C -0.125 174.893 174.900 0.196 0.000 0.979 131 G CA 0.606 45.782 45.100 0.127 0.000 0.641 131 G HN 0.863 nan 8.290 nan 0.000 0.530 132 H N 1.076 120.272 119.070 0.211 0.000 2.562 132 H HA 0.697 5.254 4.556 0.001 0.000 0.352 132 H C 0.162 175.684 175.328 0.324 0.000 1.125 132 H CA 0.301 56.503 56.048 0.255 0.000 1.379 132 H CB 0.680 30.619 29.762 0.294 0.000 1.464 132 H HN 0.352 nan 8.280 nan 0.000 0.563 133 Q N 4.343 123.826 119.800 -0.529 0.000 2.292 133 Q HA 0.332 4.672 4.340 0.001 0.000 0.270 133 Q C -0.482 175.189 176.000 -0.549 0.000 1.024 133 Q CA -0.664 54.956 55.803 -0.306 0.000 0.768 133 Q CB 2.377 31.045 28.738 -0.117 0.000 1.250 133 Q HN 0.639 nan 8.270 nan 0.000 0.447 134 I N 2.219 122.670 120.570 -0.199 0.000 2.598 134 I HA 0.011 4.182 4.170 0.001 0.000 0.284 134 I C 0.328 176.439 176.117 -0.011 0.000 1.140 134 I CA 0.226 61.506 61.300 -0.033 0.000 1.420 134 I CB 0.674 38.741 38.000 0.112 0.000 1.387 134 I HN 0.553 nan 8.210 nan 0.000 0.553 135 S N 5.231 120.942 115.700 0.018 0.000 2.572 135 S HA 0.337 4.807 4.470 0.001 0.000 0.279 135 S C 0.482 175.099 174.600 0.029 0.000 1.341 135 S CA -0.964 57.249 58.200 0.023 0.000 1.043 135 S CB 1.031 64.255 63.200 0.040 0.000 0.887 135 S HN 0.747 nan 8.310 nan 0.000 0.516 136 A N 1.303 124.136 122.820 0.022 0.000 2.507 136 A HA 0.505 4.826 4.320 0.001 0.000 0.235 136 A C 1.460 179.058 177.584 0.025 0.000 1.070 136 A CA 0.156 52.206 52.037 0.022 0.000 0.768 136 A CB -0.982 18.028 19.000 0.017 0.000 1.011 136 A HN 2.070 nan 8.150 nan 0.000 0.502 137 G N 0.623 109.438 108.800 0.025 0.000 2.131 137 G HA2 0.092 4.052 3.960 0.001 0.000 0.223 137 G HA3 0.092 4.052 3.960 0.001 0.000 0.223 137 G C 0.753 175.670 174.900 0.029 0.000 0.990 137 G CA 0.364 45.480 45.100 0.026 0.000 0.671 137 G HN 1.977 nan 8.290 nan 0.000 0.521 138 G N -0.038 108.781 108.800 0.031 0.000 2.365 138 G HA2 0.491 4.452 3.960 0.001 0.000 0.249 138 G HA3 0.491 4.452 3.960 0.001 0.000 0.249 138 G C 0.200 175.115 174.900 0.024 0.000 1.288 138 G CA 0.844 45.962 45.100 0.030 0.000 0.887 138 G HN 0.480 nan 8.290 nan 0.000 0.524 139 T N 1.656 116.223 114.554 0.022 0.000 2.799 139 T HA 0.378 4.729 4.350 0.001 0.000 0.286 139 T C 0.208 174.907 174.700 -0.002 0.000 0.973 139 T CA -0.227 61.894 62.100 0.035 0.000 1.035 139 T CB 1.469 70.365 68.868 0.046 0.000 0.932 139 T HN 0.261 nan 8.240 nan 0.000 0.469 140 V N 4.624 124.544 119.914 0.010 0.000 2.394 140 V HA 0.501 4.621 4.120 0.001 0.000 0.282 140 V C -0.102 176.021 176.094 0.048 0.000 1.031 140 V CA -0.587 61.641 62.300 -0.120 0.000 0.881 140 V CB 1.650 33.315 31.823 -0.264 0.000 0.982 140 V HN 0.636 nan 8.190 nan 0.000 0.451 141 V N 5.893 125.767 119.914 -0.067 0.000 2.656 141 V HA 0.542 4.662 4.120 0.001 0.000 0.307 141 V C -0.539 175.520 176.094 -0.058 0.000 1.051 141 V CA -0.583 61.746 62.300 0.047 0.000 0.893 141 V CB 2.146 34.029 31.823 0.100 0.000 0.999 141 V HN 0.593 nan 8.190 nan 0.000 0.426 142 I N 3.529 124.106 120.570 0.013 0.000 2.404 142 I HA 0.620 4.790 4.170 0.001 0.000 0.293 142 I C 1.147 177.097 176.117 -0.279 0.000 0.992 142 I CA 0.244 61.496 61.300 -0.080 0.000 1.149 142 I CB 0.710 38.751 38.000 0.068 0.000 1.315 142 I HN 0.893 nan 8.210 nan 0.000 0.446 143 G N 5.088 113.630 108.800 -0.429 0.000 2.234 143 G HA2 -0.163 3.797 3.960 0.001 0.000 0.235 143 G HA3 -0.163 3.797 3.960 0.001 0.000 0.235 143 G C 0.196 174.974 174.900 -0.203 0.000 0.997 143 G CA -0.305 44.481 45.100 -0.523 0.000 0.623 143 G HN 0.511 nan 8.290 nan 0.000 0.514 144 Q N -0.278 119.365 119.800 -0.262 0.000 2.456 144 Q HA 0.565 4.906 4.340 0.001 0.000 0.283 144 Q C -1.292 174.583 176.000 -0.208 0.000 1.084 144 Q CA -0.772 54.807 55.803 -0.373 0.000 0.801 144 Q CB 1.865 29.833 28.738 -1.283 0.000 1.434 144 Q HN 0.259 nan 8.270 nan 0.000 0.419 145 E N 2.029 122.186 120.200 -0.071 0.000 2.081 145 E HA 0.185 4.535 4.350 0.001 0.000 0.276 145 E C -0.944 175.699 176.600 0.072 0.000 0.950 145 E CA -0.305 56.041 56.400 -0.090 0.000 0.776 145 E CB 0.828 30.317 29.700 -0.351 0.000 1.094 145 E HN 0.435 nan 8.360 nan 0.000 0.402 146 Q N 2.942 122.790 119.800 0.080 0.000 2.332 146 Q HA 0.148 4.489 4.340 0.001 0.000 0.263 146 Q C -0.110 175.855 176.000 -0.059 0.000 0.979 146 Q CA 0.067 55.917 55.803 0.078 0.000 0.885 146 Q CB 1.045 29.817 28.738 0.057 0.000 1.218 146 Q HN 0.375 nan 8.270 nan 0.000 0.405 147 D N 1.193 121.526 120.400 -0.112 0.000 2.500 147 D HA 0.134 4.774 4.640 0.001 0.000 0.217 147 D C -0.345 175.881 176.300 -0.125 0.000 1.159 147 D CA 0.369 54.299 54.000 -0.117 0.000 0.828 147 D CB 0.811 41.539 40.800 -0.121 0.000 1.039 147 D HN 0.358 nan 8.370 nan 0.000 0.512 148 K N 0.734 121.047 120.400 -0.145 0.000 2.587 148 K HA 0.186 4.506 4.320 0.001 0.000 0.276 148 K C -1.109 175.416 176.600 -0.125 0.000 0.956 148 K CA -0.689 55.515 56.287 -0.137 0.000 0.857 148 K CB 2.032 34.424 32.500 -0.181 0.000 1.431 148 K HN -0.298 nan 8.250 nan 0.000 0.420 149 I N 3.276 123.798 120.570 -0.081 0.000 2.872 149 I HA -0.028 4.142 4.170 0.001 0.000 0.287 149 I C 1.371 177.451 176.117 -0.060 0.000 1.197 149 I CA 1.966 63.238 61.300 -0.047 0.000 1.390 149 I CB -0.902 37.084 38.000 -0.024 0.000 1.400 149 I HN 0.996 nan 8.210 nan 0.000 0.544 150 G N 4.425 113.214 108.800 -0.018 0.000 2.153 150 G HA2 -0.139 3.822 3.960 0.001 0.000 0.252 150 G HA3 -0.139 3.822 3.960 0.001 0.000 0.252 150 G C 0.479 175.238 174.900 -0.236 0.000 0.994 150 G CA 0.290 45.402 45.100 0.020 0.000 0.698 150 G HN 1.220 nan 8.290 nan 0.000 0.521 151 G N -2.824 105.658 108.800 -0.529 0.000 2.578 151 G HA2 0.696 4.656 3.960 0.001 0.000 0.302 151 G HA3 0.696 4.656 3.960 0.001 0.000 0.302 151 G C 0.922 175.188 174.900 -1.056 0.000 1.243 151 G CA 1.164 45.539 45.100 -1.208 0.000 0.843 151 G HN 2.065 nan 8.290 nan 0.000 0.486 152 G N -0.857 107.412 108.800 -0.884 0.000 2.272 152 G HA2 -0.064 3.897 3.960 0.001 0.000 0.280 152 G HA3 -0.064 3.897 3.960 0.001 0.000 0.280 152 G C -0.022 174.612 174.900 -0.442 0.000 1.067 152 G CA 0.407 45.195 45.100 -0.520 0.000 0.902 152 G HN 0.945 nan 8.290 nan 0.000 0.500 153 F N 0.261 119.915 119.950 -0.493 0.000 2.418 153 F HA 0.534 5.062 4.527 0.001 0.000 0.341 153 F C 1.010 176.570 175.800 -0.399 0.000 1.120 153 F CA -1.106 56.586 58.000 -0.514 0.000 1.232 153 F CB 0.765 39.312 39.000 -0.756 0.000 1.175 153 F HN 0.208 nan 8.300 nan 0.000 0.569 154 E N 1.565 121.834 120.200 0.114 0.000 2.176 154 E HA 0.156 4.506 4.350 0.001 0.000 0.267 154 E C 0.530 177.323 176.600 0.323 0.000 0.893 154 E CA -0.396 56.116 56.400 0.188 0.000 0.761 154 E CB 1.588 31.352 29.700 0.105 0.000 1.133 154 E HN 0.729 nan 8.360 nan 0.000 0.409 155 E N 3.083 123.522 120.200 0.399 0.000 2.110 155 E HA -0.276 4.074 4.350 0.001 0.000 0.193 155 E C 1.468 178.162 176.600 0.157 0.000 0.988 155 E CA 0.881 57.451 56.400 0.283 0.000 0.804 155 E CB -0.012 29.779 29.700 0.151 0.000 0.745 155 E HN 0.463 nan 8.360 nan 0.000 0.458 156 Q N 1.442 121.316 119.800 0.123 0.000 2.515 156 Q HA -0.091 4.249 4.340 0.001 0.000 0.212 156 Q C 0.623 176.698 176.000 0.125 0.000 0.970 156 Q CA 1.113 56.960 55.803 0.073 0.000 0.941 156 Q CB 0.068 28.837 28.738 0.052 0.000 0.998 156 Q HN 0.556 nan 8.270 nan 0.000 0.518 157 E N 0.972 121.293 120.200 0.202 0.000 2.526 157 E HA 0.104 4.454 4.350 0.001 0.000 0.208 157 E C 0.064 176.886 176.600 0.370 0.000 0.997 157 E CA 0.141 56.746 56.400 0.343 0.000 0.961 157 E CB 0.790 30.676 29.700 0.310 0.000 1.030 157 E HN 0.403 nan 8.360 nan 0.000 0.483 158 S N 0.247 116.103 115.700 0.260 0.000 2.624 158 S HA 0.289 4.759 4.470 0.001 0.000 0.263 158 S C -0.574 174.229 174.600 0.339 0.000 1.287 158 S CA -0.739 57.609 58.200 0.247 0.000 0.990 158 S CB 0.924 64.250 63.200 0.210 0.000 0.950 158 S HN 0.321 nan 8.310 nan 0.000 0.561 159 W N 0.688 122.038 121.300 0.082 0.000 2.715 159 W HA 0.611 5.271 4.660 0.001 0.000 0.331 159 W C -1.187 175.324 176.519 -0.013 0.000 1.031 159 W CA -0.311 57.071 57.345 0.062 0.000 1.237 159 W CB 1.743 31.146 29.460 -0.095 0.000 1.378 159 W HN 0.706 nan 8.180 nan 0.000 0.454 160 S N 3.620 118.896 115.700 -0.706 0.000 2.509 160 S HA 0.936 5.407 4.470 0.001 0.000 0.297 160 S C 0.055 173.678 174.600 -1.629 0.000 1.118 160 S CA 0.103 57.915 58.200 -0.645 0.000 1.074 160 S CB 1.540 64.710 63.200 -0.049 0.000 1.038 160 S HN 0.957 nan 8.310 nan 0.000 0.498 161 G N 1.947 109.893 108.800 -1.424 0.000 2.352 161 G HA2 0.264 4.224 3.960 0.001 0.000 0.283 161 G HA3 0.264 4.224 3.960 0.001 0.000 0.283 161 G C -2.246 172.172 174.900 -0.803 0.000 1.308 161 G CA -0.872 42.983 45.100 -2.075 0.000 0.892 161 G HN 0.564 nan 8.290 nan 0.000 0.504 162 E N -0.661 119.232 120.200 -0.511 0.000 2.195 162 E HA 0.697 5.047 4.350 0.001 0.000 0.271 162 E C -0.963 175.786 176.600 0.248 0.000 0.923 162 E CA -0.722 55.640 56.400 -0.063 0.000 0.790 162 E CB 2.928 32.515 29.700 -0.188 0.000 1.155 162 E HN 0.540 nan 8.360 nan 0.000 0.402 163 L N 1.470 122.932 121.223 0.398 0.000 2.445 163 L HA 0.626 4.966 4.340 0.001 0.000 0.262 163 L C -1.269 175.657 176.870 0.092 0.000 0.974 163 L CA -0.212 54.812 54.840 0.307 0.000 0.822 163 L CB 1.934 44.134 42.059 0.234 0.000 1.339 163 L HN 0.805 nan 8.230 nan 0.000 0.409 164 S N 1.184 116.781 115.700 -0.171 0.000 2.611 164 S HA 0.445 4.916 4.470 0.001 0.000 0.268 164 S C -0.702 173.444 174.600 -0.757 0.000 1.156 164 S CA -0.268 57.581 58.200 -0.585 0.000 0.817 164 S CB 1.587 64.675 63.200 -0.188 0.000 1.122 164 S HN 0.857 nan 8.310 nan 0.000 0.466 165 D N -0.334 119.451 120.400 -1.025 0.000 2.699 165 D HA -0.143 4.498 4.640 0.001 0.000 0.239 165 D C -0.488 175.614 176.300 -0.330 0.000 1.136 165 D CA 0.706 54.453 54.000 -0.421 0.000 0.668 165 D CB -1.161 39.559 40.800 -0.134 0.000 1.060 165 D HN 0.781 nan 8.370 nan 0.000 0.429 166 L N 1.254 122.167 121.223 -0.517 0.000 2.433 166 L HA 0.285 4.626 4.340 0.001 0.000 0.275 166 L C -0.307 176.555 176.870 -0.014 0.000 1.128 166 L CA 0.523 55.245 54.840 -0.196 0.000 0.875 166 L CB 0.817 42.806 42.059 -0.117 0.000 1.171 166 L HN -0.005 nan 8.230 nan 0.000 0.463 167 Q N 4.977 124.721 119.800 -0.092 0.000 2.337 167 Q HA 0.604 4.944 4.340 0.001 0.000 0.270 167 Q C -1.354 174.414 176.000 -0.387 0.000 1.043 167 Q CA -0.560 55.064 55.803 -0.298 0.000 0.794 167 Q CB 2.520 31.084 28.738 -0.290 0.000 1.281 167 Q HN 0.489 nan 8.270 nan 0.000 0.446 168 V N 2.240 121.806 119.914 -0.578 0.000 2.577 168 V HA 0.525 4.645 4.120 0.001 0.000 0.303 168 V C -0.834 175.008 176.094 -0.420 0.000 1.042 168 V CA -0.818 61.263 62.300 -0.366 0.000 0.872 168 V CB 2.005 33.651 31.823 -0.294 0.000 0.998 168 V HN 0.619 nan 8.190 nan 0.000 0.423 169 W N 2.326 123.564 121.300 -0.103 0.000 2.689 169 W HA 0.389 5.049 4.660 -0.000 0.000 0.340 169 W C 0.018 176.491 176.519 -0.076 0.000 1.060 169 W CA -0.627 56.674 57.345 -0.072 0.000 1.218 169 W CB 2.250 31.674 29.460 -0.059 0.000 1.410 169 W HN 0.791 nan 8.180 nan 0.000 0.528 170 D N -0.323 120.175 120.400 0.163 0.000 2.434 170 D HA 0.068 4.708 4.640 0.001 0.000 0.232 170 D C -0.033 176.312 176.300 0.076 0.000 1.166 170 D CA 0.315 54.365 54.000 0.082 0.000 0.830 170 D CB 0.179 41.006 40.800 0.045 0.000 0.960 170 D HN 0.299 nan 8.370 nan 0.000 0.497 171 E N -0.547 119.717 120.200 0.106 0.000 2.392 171 E HA 0.653 5.004 4.350 0.001 0.000 0.269 171 E C -1.118 175.481 176.600 -0.001 0.000 0.924 171 E CA -1.456 54.960 56.400 0.027 0.000 0.784 171 E CB 2.087 31.794 29.700 0.011 0.000 1.292 171 E HN 0.081 nan 8.360 nan 0.000 0.447 172 A N 2.735 125.525 122.820 -0.050 0.000 2.444 172 A HA 0.347 4.667 4.320 0.001 0.000 0.332 172 A C 0.110 177.638 177.584 -0.094 0.000 1.430 172 A CA -0.470 51.537 52.037 -0.050 0.000 0.975 172 A CB -0.382 18.579 19.000 -0.065 0.000 1.147 172 A HN 0.459 nan 8.150 nan 0.000 0.524 173 L N 1.875 123.000 121.223 -0.163 0.000 2.516 173 L HA 0.094 4.434 4.340 0.001 0.000 0.288 173 L C 1.510 178.272 176.870 -0.180 0.000 1.246 173 L CA 0.192 54.873 54.840 -0.264 0.000 0.844 173 L CB 0.148 41.931 42.059 -0.460 0.000 1.106 173 L HN 0.814 nan 8.230 nan 0.000 0.509 174 T N -2.283 112.168 114.554 -0.173 0.000 2.847 174 T HA 0.124 4.474 4.350 0.001 0.000 0.279 174 T C 1.114 175.748 174.700 -0.111 0.000 0.984 174 T CA -0.493 61.557 62.100 -0.084 0.000 0.988 174 T CB 1.323 70.167 68.868 -0.041 0.000 1.040 174 T HN 0.610 nan 8.240 nan 0.000 0.528 175 T N 0.151 114.719 114.554 0.023 0.000 2.720 175 T HA -0.145 4.205 4.350 0.001 0.000 0.268 175 T C 1.636 176.329 174.700 -0.012 0.000 1.037 175 T CA 2.082 64.235 62.100 0.088 0.000 1.144 175 T CB -0.690 68.298 68.868 0.201 0.000 0.864 175 T HN 0.908 nan 8.240 nan 0.000 0.444 176 H N 1.153 120.184 119.070 -0.064 0.000 2.357 176 H HA 0.038 4.594 4.556 0.000 0.000 0.301 176 H C 2.343 177.590 175.328 -0.135 0.000 1.082 176 H CA 1.561 57.562 56.048 -0.079 0.000 1.342 176 H CB -0.146 29.579 29.762 -0.062 0.000 1.389 176 H HN 0.378 nan 8.280 nan 0.000 0.511 177 Q N -0.334 119.279 119.800 -0.312 0.000 2.050 177 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 177 Q C 2.524 178.252 176.000 -0.454 0.000 0.980 177 Q CA 1.727 57.286 55.803 -0.406 0.000 0.840 177 Q CB -0.107 28.423 28.738 -0.347 0.000 0.898 177 Q HN 0.337 nan 8.270 nan 0.000 0.424 178 V N 1.475 121.105 119.914 -0.473 0.000 2.324 178 V HA -0.314 3.807 4.120 0.001 0.000 0.250 178 V C 2.577 178.444 176.094 -0.377 0.000 1.060 178 V CA 2.097 64.088 62.300 -0.516 0.000 1.042 178 V CB -0.935 30.328 31.823 -0.933 0.000 0.650 178 V HN 0.523 nan 8.190 nan 0.000 0.450 179 S N 0.878 116.383 115.700 -0.324 0.000 2.383 179 S HA -0.261 4.209 4.470 0.001 0.000 0.229 179 S C 2.088 176.531 174.600 -0.262 0.000 1.030 179 S CA 2.073 60.135 58.200 -0.230 0.000 1.002 179 S CB -1.027 62.081 63.200 -0.153 0.000 0.829 179 S HN 0.778 nan 8.310 nan 0.000 0.467 180 T N -0.487 113.861 114.554 -0.343 0.000 2.995 180 T HA 0.084 4.435 4.350 0.001 0.000 0.269 180 T C 1.710 176.282 174.700 -0.214 0.000 1.091 180 T CA 0.964 62.903 62.100 -0.269 0.000 1.128 180 T CB -0.708 67.983 68.868 -0.294 0.000 0.891 180 T HN 0.255 nan 8.240 nan 0.000 0.492 181 V N 1.792 121.558 119.914 -0.247 0.000 2.407 181 V HA 0.103 4.223 4.120 0.001 0.000 0.245 181 V C 3.242 179.133 176.094 -0.339 0.000 1.041 181 V CA 1.428 63.619 62.300 -0.181 0.000 1.040 181 V CB -1.256 30.489 31.823 -0.131 0.000 0.671 181 V HN 0.658 nan 8.190 nan 0.000 0.455 182 A N -0.657 121.824 122.820 -0.564 0.000 2.015 182 A HA -0.075 4.245 4.320 0.001 0.000 0.219 182 A C 1.682 179.009 177.584 -0.429 0.000 1.163 182 A CA 1.071 52.532 52.037 -0.961 0.000 0.646 182 A CB -0.393 18.219 19.000 -0.646 0.000 0.806 182 A HN 0.437 nan 8.150 nan 0.000 0.448 183 S N -1.153 114.394 115.700 -0.256 0.000 2.546 183 S HA 0.028 4.499 4.470 0.001 0.000 0.290 183 S C 1.134 175.663 174.600 -0.119 0.000 1.290 183 S CA -0.144 57.968 58.200 -0.147 0.000 1.069 183 S CB 0.189 63.322 63.200 -0.113 0.000 0.846 183 S HN 0.435 nan 8.310 nan 0.000 0.495 184 c N 3.854 122.402 118.600 -0.087 0.000 2.450 184 c HA 0.017 4.588 4.570 0.001 0.000 0.279 184 c C 1.922 175.982 174.090 -0.050 0.000 1.335 184 c CA 0.862 57.149 56.329 -0.070 0.000 1.749 184 c CB -1.575 40.898 42.510 -0.062 0.000 1.963 184 c HN 1.021 nan 8.230 nan 0.000 0.501 185 N N -0.168 118.507 118.700 -0.042 0.000 2.187 185 N HA 0.204 4.944 4.740 0.001 0.000 0.212 185 N C 0.825 176.319 175.510 -0.027 0.000 1.152 185 N CA 0.550 53.583 53.050 -0.029 0.000 0.872 185 N CB -0.258 38.217 38.487 -0.021 0.000 1.025 185 N HN 0.302 nan 8.380 nan 0.000 0.514 186 G N 0.924 109.701 108.800 -0.038 0.000 2.522 186 G HA2 0.096 4.056 3.960 0.001 0.000 0.223 186 G HA3 0.096 4.056 3.960 0.001 0.000 0.223 186 G C 0.698 175.585 174.900 -0.022 0.000 1.565 186 G CA -0.202 44.877 45.100 -0.036 0.000 1.053 186 G HN 0.203 nan 8.290 nan 0.000 0.547 187 I N -0.170 120.388 120.570 -0.020 0.000 3.603 187 I HA 0.116 4.286 4.170 0.001 0.000 0.297 187 I C 0.248 176.370 176.117 0.009 0.000 1.269 187 I CA -0.050 61.249 61.300 -0.002 0.000 1.361 187 I CB 0.090 38.092 38.000 0.002 0.000 1.063 187 I HN 0.140 nan 8.210 nan 0.000 0.448 188 R N 0.393 120.894 120.500 0.000 0.000 2.877 188 R HA -0.128 4.212 4.340 0.001 0.000 0.275 188 R C -2.501 173.840 176.300 0.068 0.000 0.924 188 R CA 0.024 56.137 56.100 0.022 0.000 0.715 188 R CB -2.024 28.289 30.300 0.021 0.000 1.761 188 R HN 0.178 nan 8.270 nan 0.000 0.498 189 P HA 0.190 nan 4.420 nan 0.000 0.272 189 P C -0.073 177.386 177.300 0.265 0.000 1.230 189 P CA -0.119 63.100 63.100 0.197 0.000 0.788 189 P CB 0.687 32.520 31.700 0.220 0.000 0.949 190 R N 0.696 121.331 120.500 0.226 0.000 2.562 190 R HA 0.556 4.897 4.340 0.001 0.000 0.298 190 R C 0.355 176.499 176.300 -0.261 0.000 0.961 190 R CA -0.791 55.322 56.100 0.021 0.000 0.881 190 R CB 1.609 31.911 30.300 0.003 0.000 1.159 190 R HN 0.561 nan 8.270 nan 0.000 0.450 191 G N 1.248 109.518 108.800 -0.882 0.000 2.491 191 G HA2 -0.102 3.859 3.960 0.001 0.000 0.238 191 G HA3 -0.102 3.859 3.960 0.001 0.000 0.238 191 G C 0.765 175.177 174.900 -0.814 0.000 1.277 191 G CA -0.461 43.601 45.100 -1.730 0.000 0.851 191 G HN 0.840 nan 8.290 nan 0.000 0.573 192 N N 0.980 119.243 118.700 -0.728 0.000 2.424 192 N HA -0.088 4.652 4.740 0.001 0.000 0.178 192 N C 1.502 176.900 175.510 -0.187 0.000 1.060 192 N CA 0.793 53.697 53.050 -0.243 0.000 0.901 192 N CB 0.199 38.669 38.487 -0.027 0.000 0.979 192 N HN 0.266 nan 8.380 nan 0.000 0.451 193 V N 0.525 120.291 119.914 -0.246 0.000 2.581 193 V HA 0.312 4.432 4.120 0.001 0.000 0.240 193 V C 1.004 176.995 176.094 -0.172 0.000 1.054 193 V CA 0.665 62.872 62.300 -0.156 0.000 1.076 193 V CB 0.252 31.999 31.823 -0.127 0.000 0.748 193 V HN 0.136 nan 8.190 nan 0.000 0.474 194 I N -0.292 120.129 120.570 -0.250 0.000 2.534 194 I HA 0.378 4.549 4.170 0.001 0.000 0.288 194 I C -0.866 175.133 176.117 -0.197 0.000 1.077 194 I CA -0.032 61.141 61.300 -0.211 0.000 1.051 194 I CB 2.176 39.988 38.000 -0.314 0.000 1.234 194 I HN 0.016 nan 8.210 nan 0.000 0.425 195 S N 6.552 122.215 115.700 -0.061 0.000 2.596 195 S HA 0.272 4.742 4.470 0.001 0.000 0.318 195 S C -0.678 174.034 174.600 0.186 0.000 1.097 195 S CA -0.529 57.666 58.200 -0.008 0.000 1.080 195 S CB 0.921 64.097 63.200 -0.039 0.000 0.991 195 S HN 0.610 nan 8.310 nan 0.000 0.471 196 W N 7.342 128.660 121.300 0.030 0.000 2.493 196 W HA -0.072 4.588 4.660 0.000 0.000 0.337 196 W C 0.164 176.771 176.519 0.147 0.000 1.234 196 W CA 0.353 57.776 57.345 0.130 0.000 1.286 196 W CB 0.100 29.614 29.460 0.091 0.000 1.188 196 W HN 0.808 nan 8.180 nan 0.000 0.564 197 M N 2.704 122.110 119.600 -0.323 0.000 2.907 197 M HA -0.302 4.178 4.480 0.001 0.000 0.186 197 M C 0.493 176.730 176.300 -0.106 0.000 0.631 197 M CA 1.640 56.751 55.300 -0.315 0.000 0.700 197 M CB -2.158 30.231 32.600 -0.351 0.000 2.523 197 M HN 0.635 nan 8.290 nan 0.000 0.323 198 E N -0.554 119.645 120.200 -0.001 0.000 2.511 198 E HA 0.119 4.469 4.350 0.001 0.000 0.209 198 E C -0.159 176.465 176.600 0.041 0.000 0.986 198 E CA -0.008 56.397 56.400 0.008 0.000 0.974 198 E CB 0.773 30.484 29.700 0.018 0.000 1.030 198 E HN 0.428 nan 8.360 nan 0.000 0.490 199 D N 1.431 121.905 120.400 0.123 0.000 2.505 199 D HA 0.080 4.721 4.640 0.001 0.000 0.250 199 D C -0.509 175.944 176.300 0.256 0.000 1.164 199 D CA -0.095 54.022 54.000 0.194 0.000 0.870 199 D CB 1.828 42.776 40.800 0.246 0.000 1.160 199 D HN -0.006 nan 8.370 nan 0.000 0.549 200 S N 1.642 117.384 115.700 0.071 0.000 2.563 200 S HA 0.364 4.834 4.470 0.001 0.000 0.284 200 S C -0.084 174.498 174.600 -0.030 0.000 1.331 200 S CA -0.191 57.945 58.200 -0.107 0.000 1.047 200 S CB 0.077 63.197 63.200 -0.133 0.000 0.859 200 S HN 0.395 nan 8.310 nan 0.000 0.514 201 F N -1.084 118.723 119.950 -0.239 0.000 2.645 201 F HA 0.749 5.277 4.527 0.000 0.000 0.310 201 F C -1.218 174.424 175.800 -0.263 0.000 1.102 201 F CA -1.720 56.040 58.000 -0.400 0.000 0.952 201 F CB 0.700 39.094 39.000 -1.009 0.000 1.326 201 F HN 0.403 nan 8.300 nan 0.000 0.456 202 V N 2.066 122.001 119.914 0.035 0.000 2.509 202 V HA 0.752 4.873 4.120 0.001 0.000 0.284 202 V C 0.208 176.337 176.094 0.058 0.000 1.047 202 V CA -0.389 61.911 62.300 0.000 0.000 0.952 202 V CB 0.912 32.744 31.823 0.014 0.000 0.988 202 V HN 1.125 nan 8.190 nan 0.000 0.469 203 A N 3.535 126.361 122.820 0.010 0.000 2.318 203 A HA 0.762 5.083 4.320 0.001 0.000 0.324 203 A C -0.655 176.895 177.584 -0.057 0.000 1.170 203 A CA -0.379 51.662 52.037 0.007 0.000 0.810 203 A CB 0.995 20.025 19.000 0.050 0.000 1.198 203 A HN 0.795 nan 8.150 nan 0.000 0.484 204 D N 0.842 121.166 120.400 -0.125 0.000 2.583 204 D HA 0.386 5.027 4.640 0.001 0.000 0.248 204 D C -1.154 175.187 176.300 0.067 0.000 1.209 204 D CA 0.207 54.188 54.000 -0.032 0.000 0.848 204 D CB 1.628 42.431 40.800 0.005 0.000 1.431 204 D HN 0.524 nan 8.370 nan 0.000 0.436 205 D N 0.906 121.386 120.400 0.133 0.000 2.699 205 D HA -0.108 4.533 4.640 0.001 0.000 0.239 205 D C 0.811 177.180 176.300 0.115 0.000 1.136 205 D CA 1.602 55.699 54.000 0.161 0.000 0.668 205 D CB -1.350 39.615 40.800 0.274 0.000 1.060 205 D HN 0.827 nan 8.370 nan 0.000 0.429 206 G N -1.570 107.272 108.800 0.071 0.000 2.160 206 G HA2 -0.225 3.736 3.960 0.001 0.000 0.251 206 G HA3 -0.225 3.736 3.960 0.001 0.000 0.251 206 G C 0.579 175.496 174.900 0.027 0.000 1.008 206 G CA 0.634 45.762 45.100 0.047 0.000 0.724 206 G HN 1.278 nan 8.290 nan 0.000 0.514 207 V N -1.466 118.450 119.914 0.003 0.000 2.843 207 V HA 0.607 4.727 4.120 0.001 0.000 0.305 207 V C 1.010 177.064 176.094 -0.067 0.000 1.065 207 V CA -0.567 61.676 62.300 -0.095 0.000 1.116 207 V CB 1.103 32.808 31.823 -0.197 0.000 0.968 207 V HN 0.356 nan 8.190 nan 0.000 0.487 208 I N 3.309 123.829 120.570 -0.083 0.000 2.354 208 I HA 0.387 4.558 4.170 0.001 0.000 0.292 208 I C -0.367 175.750 176.117 0.000 0.000 0.989 208 I CA -0.817 60.472 61.300 -0.018 0.000 1.188 208 I CB 1.805 39.815 38.000 0.017 0.000 1.342 208 I HN 0.426 nan 8.210 nan 0.000 0.457 209 V N 6.019 125.949 119.914 0.027 0.000 2.385 209 V HA 0.633 4.754 4.120 0.001 0.000 0.269 209 V C 0.680 176.818 176.094 0.074 0.000 1.043 209 V CA 0.045 62.380 62.300 0.060 0.000 0.906 209 V CB 0.573 32.422 31.823 0.043 0.000 0.995 209 V HN 1.022 nan 8.190 nan 0.000 0.467 210 G N 4.433 113.297 108.800 0.107 0.000 3.085 210 G HA2 0.753 4.713 3.960 0.001 0.000 0.264 210 G HA3 0.753 4.713 3.960 0.001 0.000 0.264 210 G C -1.279 173.687 174.900 0.111 0.000 1.206 210 G CA -0.635 44.532 45.100 0.112 0.000 0.809 210 G HN 0.478 nan 8.290 nan 0.000 0.592 211 I N 1.058 121.683 120.570 0.092 0.000 2.499 211 I HA 0.337 4.507 4.170 0.001 0.000 0.288 211 I C 0.015 176.047 176.117 -0.143 0.000 1.048 211 I CA -0.627 60.658 61.300 -0.025 0.000 1.062 211 I CB 2.215 40.163 38.000 -0.088 0.000 1.238 211 I HN 0.437 nan 8.210 nan 0.000 0.426 212 S N 4.347 119.956 115.700 -0.152 0.000 2.528 212 S HA 0.199 4.670 4.470 0.001 0.000 0.277 212 S C 0.218 174.535 174.600 -0.472 0.000 1.297 212 S CA 0.076 58.133 58.200 -0.239 0.000 1.052 212 S CB 0.088 63.005 63.200 -0.471 0.000 0.917 212 S HN 0.585 nan 8.310 nan 0.000 0.492 213 H N 4.083 123.112 119.070 -0.069 0.000 2.488 213 H HA 0.282 4.839 4.556 0.000 0.000 0.294 213 H C 1.169 176.399 175.328 -0.164 0.000 1.088 213 H CA -0.029 55.986 56.048 -0.056 0.000 1.086 213 H CB 0.178 29.982 29.762 0.070 0.000 1.569 213 H HN 0.700 nan 8.280 nan 0.000 0.548 214 M N -0.661 118.661 119.600 -0.464 0.000 2.077 214 M HA -0.162 4.318 4.480 0.001 0.000 0.261 214 M C 1.244 177.419 176.300 -0.209 0.000 1.070 214 M CA 1.884 56.900 55.300 -0.474 0.000 1.125 214 M CB -0.056 31.983 32.600 -0.935 0.000 1.339 214 M HN 0.406 nan 8.290 nan 0.000 0.409 215 c N -0.089 118.379 118.600 -0.220 0.000 2.492 215 c HA 0.173 4.744 4.570 0.001 0.000 0.279 215 c C 1.547 175.601 174.090 -0.061 0.000 1.335 215 c CA 0.248 56.505 56.329 -0.120 0.000 1.734 215 c CB -0.184 42.253 42.510 -0.122 0.000 2.027 215 c HN 0.646 nan 8.230 nan 0.000 0.496 216 S N -0.660 115.010 115.700 -0.051 0.000 2.536 216 S HA 0.677 5.148 4.470 0.001 0.000 0.287 216 S C -0.952 173.701 174.600 0.087 0.000 1.101 216 S CA -0.495 57.708 58.200 0.006 0.000 0.950 216 S CB 0.784 63.980 63.200 -0.007 0.000 1.056 216 S HN 0.168 nan 8.310 nan 0.000 0.481 217 L N 0.000 121.285 121.223 0.103 0.000 2.949 217 L HA 0.000 4.340 4.340 0.001 0.000 0.249 217 L CA 0.000 54.928 54.840 0.147 0.000 0.813 217 L CB 0.000 42.096 42.059 0.062 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502