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 2p9h_1_A DATA FIRST_RESID 62 DATA SEQUENCE LLIGVATSSL ALHAPSQIVA AIKSRADQLG ASVVVSMVER SGVEACKAAV DATA SEQUENCE HNLLAQRVSG LIINYPLDDQ DAIAVEAACT NVPALFLDVS DQTPINSIIF DATA SEQUENCE SHEDGTRLGV EHLVALGHQQ IALLAGPLSS VSARLRLAGW HKYLTRNQIQ DATA SEQUENCE PIAEREGDWS AMSGFQQTMQ MLNEGIVPTA MLVANDQMAL GAMRAITESG DATA SEQUENCE LRVGADISVV GYDDTEDSSC YIPPLTTIKQ DFRLLGQTSV DRLLQLSQGQ DATA SEQUENCE AVKGNQLLPV SLVKRKTTL 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 62 L HA 0.000 nan 4.340 nan 0.000 0.249 62 L C 0.000 176.865 176.870 -0.008 0.000 1.165 62 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 62 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 63 L N 2.926 124.143 121.223 -0.010 0.000 2.377 63 L HA 0.744 5.083 4.340 -0.003 0.000 0.270 63 L C -0.521 176.339 176.870 -0.016 0.000 0.991 63 L CA -0.618 54.215 54.840 -0.012 0.000 0.851 63 L CB 1.299 43.352 42.059 -0.010 0.000 1.218 63 L HN 0.303 nan 8.230 nan 0.000 0.420 64 I N 2.813 123.372 120.570 -0.018 0.000 2.353 64 I HA 0.846 5.014 4.170 -0.003 0.000 0.293 64 I C 0.316 176.415 176.117 -0.029 0.000 0.992 64 I CA 0.039 61.324 61.300 -0.026 0.000 1.268 64 I CB 1.503 39.487 38.000 -0.026 0.000 1.387 64 I HN 0.668 nan 8.210 nan 0.000 0.478 65 G N 6.397 115.174 108.800 -0.039 0.000 2.348 65 G HA2 0.568 4.526 3.960 -0.003 0.000 0.312 65 G HA3 0.568 4.526 3.960 -0.003 0.000 0.312 65 G C -0.971 173.894 174.900 -0.057 0.000 1.126 65 G CA -0.546 44.528 45.100 -0.044 0.000 0.865 65 G HN 0.576 nan 8.290 nan 0.000 0.474 66 V N 1.632 121.516 119.914 -0.051 0.000 2.409 66 V HA 0.642 4.760 4.120 -0.003 0.000 0.291 66 V C 0.419 176.479 176.094 -0.056 0.000 1.020 66 V CA -0.869 61.397 62.300 -0.056 0.000 0.848 66 V CB 1.269 33.069 31.823 -0.038 0.000 0.990 66 V HN 1.030 nan 8.190 nan 0.000 0.430 67 A N 3.487 126.263 122.820 -0.073 0.000 2.260 67 A HA 0.768 5.087 4.320 -0.003 0.000 0.308 67 A C 0.043 177.617 177.584 -0.016 0.000 1.254 67 A CA -0.320 51.674 52.037 -0.071 0.000 0.874 67 A CB 1.094 20.021 19.000 -0.122 0.000 1.153 67 A HN 0.766 nan 8.150 nan 0.000 0.527 68 T N 1.368 115.933 114.554 0.018 0.000 2.893 68 T HA 0.580 4.928 4.350 -0.003 0.000 0.293 68 T C 0.385 175.189 174.700 0.173 0.000 1.027 68 T CA 0.046 62.191 62.100 0.074 0.000 0.988 68 T CB 0.842 69.721 68.868 0.017 0.000 1.043 68 T HN 1.130 nan 8.240 nan 0.000 0.461 69 S N 3.137 118.981 115.700 0.240 0.000 2.596 69 S HA 0.329 4.798 4.470 -0.003 0.000 0.260 69 S C 0.672 175.320 174.600 0.079 0.000 1.336 69 S CA -0.592 57.741 58.200 0.220 0.000 0.993 69 S CB 0.454 63.643 63.200 -0.018 0.000 0.923 69 S HN 0.985 nan 8.310 nan 0.000 0.567 70 S N 0.106 115.849 115.700 0.072 0.000 2.642 70 S HA -0.032 4.437 4.470 -0.003 0.000 0.308 70 S C 0.859 175.464 174.600 0.007 0.000 1.255 70 S CA -0.641 57.586 58.200 0.045 0.000 1.057 70 S CB -0.410 62.818 63.200 0.048 0.000 0.785 70 S HN 0.594 nan 8.310 nan 0.000 0.500 71 L N 5.218 126.450 121.223 0.015 0.000 2.478 71 L HA 0.201 4.539 4.340 -0.003 0.000 0.223 71 L C 2.516 179.405 176.870 0.033 0.000 1.140 71 L CA 1.540 56.386 54.840 0.009 0.000 0.842 71 L CB -1.745 40.321 42.059 0.012 0.000 0.953 71 L HN 0.905 nan 8.230 nan 0.000 0.452 72 A N -0.968 121.873 122.820 0.035 0.000 2.125 72 A HA -0.057 4.261 4.320 -0.003 0.000 0.219 72 A C 1.199 178.796 177.584 0.021 0.000 1.156 72 A CA 0.589 52.656 52.037 0.051 0.000 0.671 72 A CB -0.499 18.525 19.000 0.039 0.000 0.794 72 A HN 0.282 nan 8.150 nan 0.000 0.459 73 L N -0.341 120.864 121.223 -0.029 0.000 2.307 73 L HA 0.291 4.630 4.340 -0.003 0.000 0.282 73 L C 1.070 177.912 176.870 -0.046 0.000 1.051 73 L CA -0.950 53.810 54.840 -0.133 0.000 0.804 73 L CB 0.857 42.813 42.059 -0.170 0.000 1.197 73 L HN 0.300 nan 8.230 nan 0.000 0.431 74 H N 2.327 121.353 119.070 -0.073 0.000 2.428 74 H HA -0.032 4.522 4.556 -0.004 0.000 0.296 74 H C 1.833 177.042 175.328 -0.200 0.000 1.062 74 H CA 1.135 57.132 56.048 -0.086 0.000 1.350 74 H CB -0.050 29.701 29.762 -0.019 0.000 1.403 74 H HN 0.785 nan 8.280 nan 0.000 0.533 75 A N 1.625 124.329 122.820 -0.193 0.000 1.873 75 A HA -0.047 4.271 4.320 -0.003 0.000 0.215 75 A C -0.075 177.184 177.584 -0.541 0.000 1.186 75 A CA 1.039 52.745 52.037 -0.552 0.000 0.616 75 A CB -1.233 17.436 19.000 -0.552 0.000 0.823 75 A HN 0.306 nan 8.150 nan 0.000 0.442 76 P HA -0.084 nan 4.420 nan 0.000 0.218 76 P C 1.584 178.788 177.300 -0.159 0.000 1.148 76 P CA 1.743 64.711 63.100 -0.220 0.000 0.822 76 P CB -0.100 31.512 31.700 -0.146 0.000 0.784 77 S N -0.601 115.026 115.700 -0.122 0.000 2.383 77 S HA -0.154 4.314 4.470 -0.003 0.000 0.227 77 S C 1.938 176.488 174.600 -0.084 0.000 1.026 77 S CA 1.070 59.228 58.200 -0.069 0.000 0.981 77 S CB -0.711 62.475 63.200 -0.023 0.000 0.818 77 S HN 0.333 nan 8.310 nan 0.000 0.472 78 Q N 0.433 120.148 119.800 -0.141 0.000 2.123 78 Q HA 0.044 4.382 4.340 -0.003 0.000 0.199 78 Q C 2.105 178.060 176.000 -0.075 0.000 0.966 78 Q CA 0.959 56.702 55.803 -0.100 0.000 0.845 78 Q CB -0.296 28.382 28.738 -0.101 0.000 0.907 78 Q HN 0.528 nan 8.270 nan 0.000 0.439 79 I N -0.064 120.394 120.570 -0.187 0.000 2.179 79 I HA -0.251 3.918 4.170 -0.003 0.000 0.242 79 I C 2.269 178.377 176.117 -0.016 0.000 1.088 79 I CA 0.812 62.078 61.300 -0.058 0.000 1.357 79 I CB -0.338 37.600 38.000 -0.105 0.000 1.051 79 I HN 0.033 nan 8.210 nan 0.000 0.409 80 V N 1.182 121.071 119.914 -0.042 0.000 2.332 80 V HA -0.334 3.784 4.120 -0.003 0.000 0.248 80 V C 2.705 178.794 176.094 -0.008 0.000 1.055 80 V CA 2.190 64.476 62.300 -0.023 0.000 1.038 80 V CB -0.796 31.009 31.823 -0.030 0.000 0.651 80 V HN 0.515 nan 8.190 nan 0.000 0.450 81 A N -0.512 122.304 122.820 -0.007 0.000 1.930 81 A HA -0.038 4.280 4.320 -0.003 0.000 0.217 81 A C 2.368 179.965 177.584 0.020 0.000 1.175 81 A CA 1.837 53.877 52.037 0.005 0.000 0.627 81 A CB -0.652 18.350 19.000 0.004 0.000 0.815 81 A HN 0.582 nan 8.150 nan 0.000 0.443 82 A N -0.256 122.588 122.820 0.040 0.000 1.969 82 A HA 0.019 4.337 4.320 -0.003 0.000 0.218 82 A C 2.073 179.681 177.584 0.040 0.000 1.169 82 A CA 1.273 53.345 52.037 0.059 0.000 0.635 82 A CB -0.514 18.552 19.000 0.110 0.000 0.810 82 A HN 0.485 nan 8.150 nan 0.000 0.445 83 I N -0.465 120.122 120.570 0.028 0.000 2.113 83 I HA -0.274 3.894 4.170 -0.003 0.000 0.238 83 I C 2.526 178.648 176.117 0.007 0.000 1.070 83 I CA 1.875 63.184 61.300 0.014 0.000 1.332 83 I CB -0.255 37.746 38.000 0.003 0.000 1.044 83 I HN 0.355 nan 8.210 nan 0.000 0.402 84 K N 0.625 121.028 120.400 0.004 0.000 2.059 84 K HA -0.290 4.028 4.320 -0.003 0.000 0.212 84 K C 2.315 178.918 176.600 0.005 0.000 1.050 84 K CA 2.215 58.503 56.287 0.002 0.000 0.927 84 K CB -0.207 32.293 32.500 0.000 0.000 0.714 84 K HN 0.287 nan 8.250 nan 0.000 0.447 85 S N 0.103 115.808 115.700 0.010 0.000 2.383 85 S HA -0.150 4.318 4.470 -0.003 0.000 0.227 85 S C 2.052 176.658 174.600 0.010 0.000 1.026 85 S CA 1.192 59.398 58.200 0.010 0.000 0.981 85 S CB -0.237 62.972 63.200 0.016 0.000 0.818 85 S HN 0.373 nan 8.310 nan 0.000 0.472 86 R N 1.441 121.948 120.500 0.011 0.000 2.073 86 R HA 0.271 4.609 4.340 -0.003 0.000 0.229 86 R C 2.344 178.646 176.300 0.003 0.000 1.120 86 R CA 1.610 57.715 56.100 0.008 0.000 0.967 86 R CB -1.248 29.058 30.300 0.009 0.000 0.862 86 R HN 0.439 nan 8.270 nan 0.000 0.436 87 A N 0.553 123.373 122.820 0.001 0.000 1.972 87 A HA -0.155 4.164 4.320 -0.003 0.000 0.219 87 A C 1.643 179.227 177.584 -0.001 0.000 1.169 87 A CA 1.896 53.932 52.037 -0.002 0.000 0.635 87 A CB -0.613 18.385 19.000 -0.004 0.000 0.810 87 A HN 0.383 nan 8.150 nan 0.000 0.446 88 D N -0.377 120.023 120.400 0.000 0.000 2.117 88 D HA -0.149 4.489 4.640 -0.003 0.000 0.197 88 D C 2.179 178.480 176.300 0.000 0.000 0.987 88 D CA 1.472 55.472 54.000 -0.000 0.000 0.829 88 D CB -0.392 40.409 40.800 0.001 0.000 0.961 88 D HN 0.622 nan 8.370 nan 0.000 0.460 89 Q N -0.333 119.467 119.800 0.001 0.000 2.124 89 Q HA -0.036 4.302 4.340 -0.003 0.000 0.202 89 Q C 2.081 178.080 176.000 -0.000 0.000 0.977 89 Q CA 0.744 56.548 55.803 0.001 0.000 0.850 89 Q CB 0.032 28.771 28.738 0.002 0.000 0.901 89 Q HN 0.306 nan 8.270 nan 0.000 0.429 90 L N -1.505 119.717 121.223 -0.001 0.000 2.567 90 L HA 0.177 4.515 4.340 -0.003 0.000 0.225 90 L C 1.124 177.993 176.870 -0.002 0.000 1.119 90 L CA 0.398 55.237 54.840 -0.001 0.000 0.871 90 L CB 0.264 42.322 42.059 -0.002 0.000 1.036 90 L HN 0.445 nan 8.230 nan 0.000 0.459 91 G N 0.098 108.897 108.800 -0.002 0.000 2.157 91 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.248 91 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.248 91 G C 0.356 175.254 174.900 -0.003 0.000 0.979 91 G CA 0.028 45.126 45.100 -0.002 0.000 0.650 91 G HN 0.469 nan 8.290 nan 0.000 0.529 92 A N -0.033 122.785 122.820 -0.004 0.000 2.340 92 A HA 0.819 5.137 4.320 -0.003 0.000 0.268 92 A C 0.721 178.302 177.584 -0.006 0.000 1.100 92 A CA 0.796 52.829 52.037 -0.005 0.000 0.803 92 A CB 0.781 19.777 19.000 -0.007 0.000 1.043 92 A HN 0.937 nan 8.150 nan 0.000 0.488 93 S N -0.596 115.100 115.700 -0.007 0.000 2.687 93 S HA 0.632 5.100 4.470 -0.003 0.000 0.283 93 S C -0.487 174.107 174.600 -0.010 0.000 1.170 93 S CA -0.501 57.694 58.200 -0.007 0.000 1.008 93 S CB 1.488 64.684 63.200 -0.007 0.000 1.026 93 S HN 0.619 nan 8.310 nan 0.000 0.541 94 V N 2.179 122.087 119.914 -0.010 0.000 2.638 94 V HA 0.502 4.620 4.120 -0.003 0.000 0.306 94 V C -0.749 175.337 176.094 -0.013 0.000 1.052 94 V CA -0.678 61.614 62.300 -0.013 0.000 0.885 94 V CB 1.831 33.647 31.823 -0.012 0.000 0.999 94 V HN 0.714 nan 8.190 nan 0.000 0.424 95 V N 3.945 123.849 119.914 -0.017 0.000 2.581 95 V HA 0.748 4.867 4.120 -0.003 0.000 0.303 95 V C -0.371 175.711 176.094 -0.020 0.000 1.041 95 V CA -0.828 61.462 62.300 -0.016 0.000 0.907 95 V CB 1.775 33.588 31.823 -0.016 0.000 0.994 95 V HN 0.525 nan 8.190 nan 0.000 0.442 96 V N 2.359 122.263 119.914 -0.018 0.000 2.604 96 V HA 0.730 4.848 4.120 -0.003 0.000 0.305 96 V C -0.055 176.027 176.094 -0.020 0.000 1.043 96 V CA -0.215 62.073 62.300 -0.020 0.000 0.888 96 V CB 1.903 33.716 31.823 -0.016 0.000 0.995 96 V HN 1.027 nan 8.190 nan 0.000 0.429 97 S N 5.173 120.857 115.700 -0.027 0.000 2.526 97 S HA 0.818 5.287 4.470 -0.003 0.000 0.293 97 S C -0.863 173.720 174.600 -0.028 0.000 1.092 97 S CA -0.686 57.497 58.200 -0.028 0.000 0.980 97 S CB 1.409 64.586 63.200 -0.038 0.000 1.048 97 S HN 0.607 nan 8.310 nan 0.000 0.483 98 M N 3.585 123.174 119.600 -0.019 0.000 2.404 98 M HA 0.482 4.961 4.480 -0.003 0.000 0.338 98 M C -0.906 175.383 176.300 -0.018 0.000 1.150 98 M CA -0.799 54.499 55.300 -0.003 0.000 1.016 98 M CB 1.951 34.559 32.600 0.012 0.000 1.672 98 M HN 0.349 nan 8.290 nan 0.000 0.448 99 V N 1.870 121.780 119.914 -0.007 0.000 2.465 99 V HA 0.135 4.253 4.120 -0.003 0.000 0.279 99 V C 0.188 176.295 176.094 0.022 0.000 1.045 99 V CA -0.592 61.655 62.300 -0.088 0.000 0.938 99 V CB 1.136 32.731 31.823 -0.380 0.000 0.986 99 V HN 0.865 nan 8.190 nan 0.000 0.467 100 E N 7.308 127.501 120.200 -0.012 0.000 1.775 100 E HA 0.280 4.628 4.350 -0.003 0.000 0.266 100 E C 0.476 177.116 176.600 0.067 0.000 1.191 100 E CA -0.353 56.063 56.400 0.027 0.000 1.048 100 E CB -0.142 29.562 29.700 0.006 0.000 1.081 100 E HN 0.503 nan 8.360 nan 0.000 0.434 101 R N 0.939 121.507 120.500 0.113 0.000 3.840 101 R HA -0.193 4.145 4.340 -0.003 0.000 0.475 101 R C -0.373 176.065 176.300 0.230 0.000 0.241 101 R CA 1.232 57.418 56.100 0.144 0.000 1.492 101 R CB -2.515 27.839 30.300 0.091 0.000 1.021 101 R HN 0.809 nan 8.270 nan 0.000 0.556 102 S N -0.133 115.682 115.700 0.191 0.000 2.565 102 S HA 0.814 5.282 4.470 -0.003 0.000 0.290 102 S C 0.440 175.163 174.600 0.205 0.000 1.150 102 S CA 0.295 58.647 58.200 0.254 0.000 1.058 102 S CB 2.152 65.435 63.200 0.138 0.000 1.032 102 S HN 1.621 nan 8.310 nan 0.000 0.510 103 G N -0.117 108.848 108.800 0.276 0.000 2.375 103 G HA2 0.062 4.021 3.960 -0.003 0.000 0.663 103 G HA3 0.062 4.021 3.960 -0.003 0.000 0.663 103 G C 0.044 175.022 174.900 0.130 0.000 1.391 103 G CA -0.345 44.855 45.100 0.165 0.000 0.949 103 G HN 1.354 nan 8.290 nan 0.000 0.646 104 V N 0.293 120.261 119.914 0.089 0.000 2.490 104 V HA -0.046 4.072 4.120 -0.003 0.000 0.250 104 V C 2.405 178.492 176.094 -0.010 0.000 1.061 104 V CA 2.963 65.290 62.300 0.046 0.000 1.064 104 V CB -0.229 31.621 31.823 0.046 0.000 0.670 104 V HN 0.716 nan 8.190 nan 0.000 0.461 105 E N 0.453 120.652 120.200 -0.002 0.000 2.107 105 E HA -0.058 4.290 4.350 -0.003 0.000 0.191 105 E C 2.300 178.872 176.600 -0.047 0.000 0.982 105 E CA 1.383 57.775 56.400 -0.015 0.000 0.809 105 E CB -0.645 29.060 29.700 0.008 0.000 0.756 105 E HN 0.676 nan 8.360 nan 0.000 0.459 106 A N 0.811 123.597 122.820 -0.057 0.000 1.902 106 A HA -0.195 4.123 4.320 -0.003 0.000 0.217 106 A C 2.553 180.000 177.584 -0.229 0.000 1.181 106 A CA 1.509 53.483 52.037 -0.106 0.000 0.623 106 A CB -1.079 17.880 19.000 -0.067 0.000 0.818 106 A HN 0.405 nan 8.150 nan 0.000 0.443 107 C N -0.469 118.634 119.300 -0.329 0.000 2.440 107 C HA -0.016 4.442 4.460 -0.003 0.000 0.278 107 C C 2.677 177.512 174.990 -0.258 0.000 1.295 107 C CA 1.398 60.160 59.018 -0.425 0.000 1.738 107 C CB -1.190 26.288 27.740 -0.437 0.000 1.987 107 C HN 0.621 nan 8.230 nan 0.000 0.492 108 K N 0.648 120.927 120.400 -0.202 0.000 2.057 108 K HA -0.054 4.265 4.320 -0.003 0.000 0.206 108 K C 2.296 178.685 176.600 -0.353 0.000 1.050 108 K CA 1.434 57.552 56.287 -0.282 0.000 0.935 108 K CB -0.329 32.047 32.500 -0.207 0.000 0.715 108 K HN 0.524 nan 8.250 nan 0.000 0.439 109 A N 1.588 124.308 122.820 -0.167 0.000 1.917 109 A HA -0.223 4.095 4.320 -0.003 0.000 0.219 109 A C 2.361 179.898 177.584 -0.078 0.000 1.182 109 A CA 2.164 54.164 52.037 -0.061 0.000 0.633 109 A CB -0.793 18.186 19.000 -0.034 0.000 0.819 109 A HN 0.366 nan 8.150 nan 0.000 0.448 110 A N -0.914 121.824 122.820 -0.136 0.000 1.930 110 A HA 0.065 4.383 4.320 -0.003 0.000 0.217 110 A C 2.200 179.715 177.584 -0.114 0.000 1.175 110 A CA 1.603 53.569 52.037 -0.119 0.000 0.627 110 A CB -0.805 18.098 19.000 -0.162 0.000 0.815 110 A HN 0.399 nan 8.150 nan 0.000 0.443 111 V N -0.428 119.378 119.914 -0.179 0.000 2.515 111 V HA -0.272 3.847 4.120 -0.003 0.000 0.250 111 V C 2.226 178.267 176.094 -0.089 0.000 1.058 111 V CA 2.287 64.485 62.300 -0.171 0.000 1.064 111 V CB -1.047 30.636 31.823 -0.233 0.000 0.675 111 V HN 0.748 nan 8.190 nan 0.000 0.461 112 H N -0.382 118.665 119.070 -0.039 0.000 2.403 112 H HA -0.051 4.503 4.556 -0.002 0.000 0.298 112 H C 2.269 177.581 175.328 -0.028 0.000 1.059 112 H CA 1.409 57.441 56.048 -0.028 0.000 1.363 112 H CB 0.094 29.842 29.762 -0.023 0.000 1.410 112 H HN 0.471 nan 8.280 nan 0.000 0.528 113 N N 0.316 119.070 118.700 0.089 0.000 2.188 113 N HA -0.100 4.638 4.740 -0.003 0.000 0.184 113 N C 1.523 177.042 175.510 0.014 0.000 1.018 113 N CA 0.678 53.751 53.050 0.038 0.000 0.858 113 N CB 0.038 38.535 38.487 0.017 0.000 0.989 113 N HN 0.207 nan 8.380 nan 0.000 0.426 114 L N 0.330 121.551 121.223 -0.003 0.000 2.017 114 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 114 L C 1.940 178.810 176.870 0.000 0.000 1.073 114 L CA 0.972 55.804 54.840 -0.013 0.000 0.745 114 L CB -0.438 41.599 42.059 -0.037 0.000 0.894 114 L HN 0.212 nan 8.230 nan 0.000 0.432 115 L N -0.351 120.883 121.223 0.019 0.000 2.201 115 L HA -0.127 4.211 4.340 -0.003 0.000 0.212 115 L C 2.717 179.600 176.870 0.023 0.000 1.105 115 L CA 0.696 55.552 54.840 0.027 0.000 0.775 115 L CB -0.643 41.450 42.059 0.057 0.000 0.913 115 L HN 0.241 nan 8.230 nan 0.000 0.440 116 A N -0.509 122.327 122.820 0.027 0.000 2.178 116 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 116 A C 1.810 179.396 177.584 0.004 0.000 1.157 116 A CA 1.289 53.333 52.037 0.012 0.000 0.689 116 A CB -0.235 18.774 19.000 0.014 0.000 0.787 116 A HN 0.464 nan 8.150 nan 0.000 0.465 117 Q N -1.680 118.122 119.800 0.002 0.000 2.155 117 Q HA 0.289 4.627 4.340 -0.003 0.000 0.220 117 Q C -0.109 175.889 176.000 -0.003 0.000 0.819 117 Q CA -0.285 55.516 55.803 -0.002 0.000 1.032 117 Q CB 0.734 29.469 28.738 -0.004 0.000 1.151 117 Q HN 0.352 nan 8.270 nan 0.000 0.487 118 R N -0.413 120.086 120.500 -0.001 0.000 3.407 118 R HA -0.108 4.230 4.340 -0.003 0.000 0.277 118 R C -0.508 175.788 176.300 -0.005 0.000 1.119 118 R CA 0.720 56.819 56.100 -0.002 0.000 0.750 118 R CB -2.847 27.452 30.300 -0.003 0.000 1.258 118 R HN 0.323 nan 8.270 nan 0.000 0.432 119 V N -0.953 118.956 119.914 -0.008 0.000 2.872 119 V HA 0.205 4.323 4.120 -0.003 0.000 0.307 119 V C 1.579 177.666 176.094 -0.013 0.000 1.072 119 V CA 0.607 62.899 62.300 -0.014 0.000 1.148 119 V CB 1.709 33.519 31.823 -0.022 0.000 0.954 119 V HN 0.357 nan 8.190 nan 0.000 0.490 120 S N 1.378 117.069 115.700 -0.014 0.000 2.575 120 S HA 0.522 4.990 4.470 -0.003 0.000 0.215 120 S C 0.710 175.300 174.600 -0.017 0.000 0.966 120 S CA 0.174 58.367 58.200 -0.012 0.000 0.911 120 S CB -0.167 63.028 63.200 -0.009 0.000 0.780 120 S HN 1.789 nan 8.310 nan 0.000 0.514 121 G N 0.438 109.223 108.800 -0.025 0.000 2.703 121 G HA2 0.581 4.539 3.960 -0.003 0.000 0.294 121 G HA3 0.581 4.539 3.960 -0.003 0.000 0.294 121 G C -1.877 172.989 174.900 -0.055 0.000 1.451 121 G CA -0.898 44.180 45.100 -0.036 0.000 0.869 121 G HN 0.238 nan 8.290 nan 0.000 0.516 122 L N 1.012 122.185 121.223 -0.083 0.000 2.362 122 L HA 0.613 4.952 4.340 -0.003 0.000 0.275 122 L C -0.503 176.269 176.870 -0.163 0.000 0.998 122 L CA -0.744 54.022 54.840 -0.124 0.000 0.820 122 L CB 2.305 44.272 42.059 -0.154 0.000 1.270 122 L HN 0.368 nan 8.230 nan 0.000 0.415 123 I N 4.239 124.720 120.570 -0.149 0.000 2.362 123 I HA 0.369 4.538 4.170 -0.003 0.000 0.289 123 I C -0.616 175.390 176.117 -0.185 0.000 0.994 123 I CA -0.278 60.928 61.300 -0.158 0.000 1.158 123 I CB 1.788 39.736 38.000 -0.087 0.000 1.315 123 I HN 0.433 nan 8.210 nan 0.000 0.451 124 I N 6.175 126.577 120.570 -0.281 0.000 2.337 124 I HA 0.200 4.368 4.170 -0.003 0.000 0.285 124 I C -0.018 176.071 176.117 -0.047 0.000 1.041 124 I CA -0.200 60.961 61.300 -0.231 0.000 1.199 124 I CB 0.679 38.381 38.000 -0.497 0.000 1.370 124 I HN 0.451 nan 8.210 nan 0.000 0.470 125 N N 6.741 125.453 118.700 0.019 0.000 2.949 125 N HA 0.243 4.981 4.740 -0.003 0.000 0.243 125 N C -1.621 173.980 175.510 0.153 0.000 1.113 125 N CA -0.235 52.854 53.050 0.066 0.000 0.980 125 N CB 0.131 38.629 38.487 0.018 0.000 1.256 125 N HN 0.468 nan 8.380 nan 0.000 0.508 126 Y N 2.441 122.755 120.300 0.023 0.000 2.424 126 Y HA 0.351 4.899 4.550 -0.004 0.000 0.323 126 Y C -2.784 173.162 175.900 0.078 0.000 1.174 126 Y CA -1.620 56.501 58.100 0.035 0.000 1.060 126 Y CB 1.990 40.466 38.460 0.027 0.000 1.314 126 Y HN 0.297 nan 8.280 nan 0.000 0.439 127 P HA 0.235 nan 4.420 nan 0.000 0.271 127 P C -1.176 176.145 177.300 0.034 0.000 1.233 127 P CA 0.435 63.463 63.100 -0.121 0.000 0.764 127 P CB 0.990 32.586 31.700 -0.172 0.000 0.825 128 L N 3.691 124.983 121.223 0.115 0.000 2.376 128 L HA 0.344 4.683 4.340 -0.003 0.000 0.275 128 L C 0.367 177.261 176.870 0.039 0.000 0.987 128 L CA -0.942 53.973 54.840 0.125 0.000 0.828 128 L CB 1.631 43.797 42.059 0.178 0.000 1.249 128 L HN 0.187 nan 8.230 nan 0.000 0.409 129 D N 1.791 122.207 120.400 0.027 0.000 2.419 129 D HA -0.087 4.551 4.640 -0.003 0.000 0.236 129 D C 0.843 177.128 176.300 -0.026 0.000 1.165 129 D CA 0.080 54.077 54.000 -0.004 0.000 0.882 129 D CB 1.046 41.846 40.800 0.000 0.000 1.201 129 D HN 0.569 nan 8.370 nan 0.000 0.443 130 D N 0.627 121.003 120.400 -0.040 0.000 2.160 130 D HA -0.233 4.405 4.640 -0.003 0.000 0.189 130 D C 1.570 177.831 176.300 -0.066 0.000 1.003 130 D CA 1.560 55.523 54.000 -0.061 0.000 0.846 130 D CB 0.269 41.042 40.800 -0.047 0.000 0.949 130 D HN 0.446 nan 8.370 nan 0.000 0.446 131 Q N -0.164 119.612 119.800 -0.040 0.000 2.119 131 Q HA -0.135 4.203 4.340 -0.003 0.000 0.201 131 Q C 1.798 177.781 176.000 -0.028 0.000 0.972 131 Q CA 0.928 56.712 55.803 -0.032 0.000 0.847 131 Q CB 0.060 28.788 28.738 -0.017 0.000 0.903 131 Q HN 0.305 nan 8.270 nan 0.000 0.433 132 D N 0.539 120.930 120.400 -0.015 0.000 2.097 132 D HA -0.134 4.504 4.640 -0.003 0.000 0.195 132 D C 1.772 178.068 176.300 -0.005 0.000 0.989 132 D CA 1.369 55.375 54.000 0.010 0.000 0.827 132 D CB -0.265 40.560 40.800 0.042 0.000 0.966 132 D HN 0.228 nan 8.370 nan 0.000 0.456 133 A N 0.589 123.368 122.820 -0.068 0.000 1.948 133 A HA -0.192 4.126 4.320 -0.003 0.000 0.220 133 A C 2.368 179.793 177.584 -0.264 0.000 1.177 133 A CA 1.223 53.120 52.037 -0.234 0.000 0.636 133 A CB -0.778 17.976 19.000 -0.411 0.000 0.815 133 A HN 0.250 nan 8.150 nan 0.000 0.449 134 I N -0.643 119.830 120.570 -0.162 0.000 2.353 134 I HA -0.181 3.988 4.170 -0.003 0.000 0.248 134 I C 2.919 179.020 176.117 -0.027 0.000 1.119 134 I CA 0.824 62.062 61.300 -0.103 0.000 1.417 134 I CB -0.294 37.660 38.000 -0.078 0.000 1.078 134 I HN 0.335 nan 8.210 nan 0.000 0.421 135 A N 0.466 123.279 122.820 -0.011 0.000 1.902 135 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 135 A C 2.435 180.043 177.584 0.040 0.000 1.181 135 A CA 1.767 53.813 52.037 0.015 0.000 0.623 135 A CB -0.940 18.069 19.000 0.015 0.000 0.818 135 A HN 0.231 nan 8.150 nan 0.000 0.443 136 V N -0.008 119.948 119.914 0.071 0.000 2.427 136 V HA -0.197 3.921 4.120 -0.003 0.000 0.248 136 V C 2.583 178.804 176.094 0.212 0.000 1.051 136 V CA 2.053 64.434 62.300 0.135 0.000 1.048 136 V CB -0.557 31.417 31.823 0.252 0.000 0.666 136 V HN 0.645 nan 8.190 nan 0.000 0.456 137 E N 0.323 120.681 120.200 0.264 0.000 2.106 137 E HA -0.205 4.144 4.350 -0.003 0.000 0.192 137 E C 2.297 178.979 176.600 0.137 0.000 0.984 137 E CA 1.420 57.995 56.400 0.293 0.000 0.806 137 E CB -0.087 29.715 29.700 0.170 0.000 0.750 137 E HN 0.538 nan 8.360 nan 0.000 0.458 138 A N 1.246 124.115 122.820 0.082 0.000 1.908 138 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 138 A C 2.357 179.979 177.584 0.063 0.000 1.181 138 A CA 1.979 54.051 52.037 0.059 0.000 0.627 138 A CB -0.600 18.424 19.000 0.040 0.000 0.818 138 A HN 0.330 nan 8.150 nan 0.000 0.445 139 A N -1.428 121.429 122.820 0.061 0.000 2.119 139 A HA -0.046 4.273 4.320 -0.003 0.000 0.217 139 A C 1.885 179.501 177.584 0.053 0.000 1.153 139 A CA 1.271 53.345 52.037 0.060 0.000 0.692 139 A CB -1.064 17.937 19.000 0.003 0.000 0.799 139 A HN 0.601 nan 8.150 nan 0.000 0.458 140 C N 0.772 120.101 119.300 0.047 0.000 2.511 140 C HA 0.114 4.573 4.460 -0.003 0.000 0.277 140 C C 1.419 176.435 174.990 0.043 0.000 1.451 140 C CA 0.633 59.670 59.018 0.032 0.000 1.735 140 C CB -2.251 25.502 27.740 0.023 0.000 1.704 140 C HN 0.881 nan 8.230 nan 0.000 0.571 141 T N 0.790 115.377 114.554 0.054 0.000 2.910 141 T HA -0.317 4.032 4.350 -0.003 0.000 0.459 141 T C 0.353 175.074 174.700 0.034 0.000 0.777 141 T CA 1.283 63.411 62.100 0.046 0.000 2.387 141 T CB -2.016 66.881 68.868 0.048 0.000 1.610 141 T HN 0.851 nan 8.240 nan 0.000 0.515 142 N N -2.580 116.140 118.700 0.034 0.000 2.811 142 N HA -0.209 4.529 4.740 -0.003 0.000 0.211 142 N C 0.117 175.639 175.510 0.020 0.000 0.990 142 N CA 0.967 54.033 53.050 0.026 0.000 1.362 142 N CB -1.443 37.057 38.487 0.021 0.000 0.940 142 N HN 0.628 nan 8.380 nan 0.000 0.572 143 V N 3.687 123.611 119.914 0.016 0.000 2.539 143 V HA 0.041 4.159 4.120 -0.003 0.000 0.300 143 V C -1.759 174.336 176.094 0.002 0.000 1.019 143 V CA -0.071 62.233 62.300 0.005 0.000 1.160 143 V CB 0.234 32.056 31.823 -0.001 0.000 0.901 143 V HN 0.061 nan 8.190 nan 0.000 0.481 144 P HA 0.116 nan 4.420 nan 0.000 0.259 144 P C -0.518 176.764 177.300 -0.030 0.000 1.163 144 P CA 0.713 63.811 63.100 -0.004 0.000 0.760 144 P CB 0.336 32.031 31.700 -0.008 0.000 0.762 145 A N 3.835 126.640 122.820 -0.025 0.000 2.381 145 A HA 0.648 4.966 4.320 -0.003 0.000 0.299 145 A C -1.589 175.935 177.584 -0.100 0.000 1.049 145 A CA -0.507 51.456 52.037 -0.122 0.000 0.715 145 A CB 0.908 19.823 19.000 -0.141 0.000 1.222 145 A HN 0.444 nan 8.150 nan 0.000 0.428 146 L N 2.193 123.293 121.223 -0.205 0.000 2.362 146 L HA 0.790 5.128 4.340 -0.003 0.000 0.275 146 L C -1.485 175.263 176.870 -0.204 0.000 0.998 146 L CA -0.521 54.274 54.840 -0.076 0.000 0.820 146 L CB 1.187 43.221 42.059 -0.042 0.000 1.270 146 L HN 0.595 nan 8.230 nan 0.000 0.415 147 F N 4.861 124.813 119.950 0.002 0.000 2.443 147 F HA 0.444 4.967 4.527 -0.008 0.000 0.335 147 F C 0.855 176.659 175.800 0.007 0.000 1.104 147 F CA -0.433 57.575 58.000 0.013 0.000 1.013 147 F CB 1.395 40.406 39.000 0.019 0.000 1.136 147 F HN 0.310 nan 8.300 nan 0.000 0.470 148 L N 0.989 122.312 121.223 0.168 0.000 2.781 148 L HA 0.225 4.563 4.340 -0.003 0.000 0.245 148 L C -0.017 176.920 176.870 0.111 0.000 1.118 148 L CA 0.391 55.288 54.840 0.095 0.000 0.918 148 L CB 0.377 42.464 42.059 0.048 0.000 1.246 148 L HN 0.503 nan 8.230 nan 0.000 0.526 149 D N 1.514 121.999 120.400 0.143 0.000 2.613 149 D HA 0.349 4.988 4.640 -0.003 0.000 0.312 149 D C -0.775 175.590 176.300 0.107 0.000 1.202 149 D CA 0.131 54.195 54.000 0.106 0.000 0.825 149 D CB 0.732 41.568 40.800 0.060 0.000 1.113 149 D HN -0.046 nan 8.370 nan 0.000 0.502 150 V N -1.118 118.852 119.914 0.093 0.000 3.159 150 V HA 0.691 4.809 4.120 -0.003 0.000 0.308 150 V C 0.090 176.200 176.094 0.027 0.000 1.190 150 V CA -1.010 61.318 62.300 0.045 0.000 1.037 150 V CB 1.417 33.248 31.823 0.013 0.000 1.060 150 V HN 0.139 nan 8.190 nan 0.000 0.437 151 S N 0.916 116.610 115.700 -0.010 0.000 2.576 151 S HA 0.128 4.596 4.470 -0.003 0.000 0.276 151 S C 0.891 175.512 174.600 0.035 0.000 1.339 151 S CA 0.372 58.568 58.200 -0.007 0.000 1.039 151 S CB 0.601 63.778 63.200 -0.039 0.000 0.902 151 S HN 1.118 nan 8.310 nan 0.000 0.516 152 D N 2.747 123.207 120.400 0.100 0.000 2.392 152 D HA -0.088 4.550 4.640 -0.003 0.000 0.228 152 D C 0.938 177.264 176.300 0.044 0.000 1.003 152 D CA 0.510 54.558 54.000 0.081 0.000 0.917 152 D CB -0.030 40.838 40.800 0.113 0.000 0.890 152 D HN 0.530 nan 8.370 nan 0.000 0.532 153 Q N 0.169 119.985 119.800 0.027 0.000 2.402 153 Q HA 0.065 4.404 4.340 -0.003 0.000 0.206 153 Q C 0.397 176.386 176.000 -0.017 0.000 0.919 153 Q CA 0.384 56.192 55.803 0.009 0.000 0.923 153 Q CB 0.103 28.846 28.738 0.008 0.000 1.048 153 Q HN 0.223 nan 8.270 nan 0.000 0.515 154 T N 4.744 119.276 114.554 -0.038 0.000 2.834 154 T HA 0.135 4.483 4.350 -0.003 0.000 0.298 154 T C -2.277 172.378 174.700 -0.077 0.000 0.966 154 T CA -0.918 61.136 62.100 -0.076 0.000 1.141 154 T CB 1.047 69.840 68.868 -0.126 0.000 0.905 154 T HN 0.062 nan 8.240 nan 0.000 0.535 155 P HA 0.261 nan 4.420 nan 0.000 0.237 155 P C -0.513 176.745 177.300 -0.069 0.000 1.788 155 P CA -0.042 63.027 63.100 -0.052 0.000 1.061 155 P CB -0.723 30.954 31.700 -0.038 0.000 1.967 156 I N -1.608 118.914 120.570 -0.079 0.000 3.195 156 I HA 0.442 4.610 4.170 -0.003 0.000 0.313 156 I C -0.909 175.220 176.117 0.020 0.000 1.237 156 I CA -1.813 59.446 61.300 -0.069 0.000 0.963 156 I CB 2.081 39.902 38.000 -0.298 0.000 1.278 156 I HN -0.167 nan 8.210 nan 0.000 0.460 157 N N 2.142 120.909 118.700 0.113 0.000 2.475 157 N HA 0.427 5.166 4.740 -0.003 0.000 0.267 157 N C -0.777 174.854 175.510 0.202 0.000 1.169 157 N CA -0.106 53.023 53.050 0.132 0.000 0.947 157 N CB 0.829 39.391 38.487 0.125 0.000 1.061 157 N HN 0.752 nan 8.380 nan 0.000 0.466 158 S N 1.562 117.334 115.700 0.119 0.000 2.537 158 S HA 0.546 5.014 4.470 -0.003 0.000 0.271 158 S C -1.152 173.478 174.600 0.050 0.000 1.148 158 S CA -0.964 57.310 58.200 0.123 0.000 0.868 158 S CB 1.153 64.416 63.200 0.106 0.000 1.115 158 S HN 0.362 nan 8.310 nan 0.000 0.461 159 I N 3.175 123.760 120.570 0.024 0.000 2.439 159 I HA 0.531 4.699 4.170 -0.003 0.000 0.285 159 I C -0.671 175.390 176.117 -0.093 0.000 1.021 159 I CA -0.817 60.453 61.300 -0.051 0.000 1.091 159 I CB 1.561 39.509 38.000 -0.087 0.000 1.242 159 I HN 0.871 nan 8.210 nan 0.000 0.439 160 I N 1.529 122.039 120.570 -0.099 0.000 2.892 160 I HA 0.614 4.782 4.170 -0.003 0.000 0.306 160 I C -1.182 174.847 176.117 -0.146 0.000 1.078 160 I CA -0.747 60.505 61.300 -0.080 0.000 1.032 160 I CB 2.153 40.200 38.000 0.078 0.000 1.229 160 I HN 0.135 nan 8.210 nan 0.000 0.435 161 F N 1.957 121.968 119.950 0.102 0.000 2.418 161 F HA 0.291 4.819 4.527 0.002 0.000 0.341 161 F C 1.339 177.190 175.800 0.084 0.000 1.120 161 F CA -0.049 57.999 58.000 0.080 0.000 1.232 161 F CB 1.200 40.260 39.000 0.100 0.000 1.175 161 F HN 0.550 nan 8.300 nan 0.000 0.569 162 S N 1.863 117.697 115.700 0.223 0.000 2.457 162 S HA -0.006 4.462 4.470 -0.003 0.000 0.294 162 S C 1.001 175.646 174.600 0.076 0.000 1.201 162 S CA -0.483 57.738 58.200 0.035 0.000 1.112 162 S CB -0.534 62.667 63.200 0.001 0.000 1.018 162 S HN 0.689 nan 8.310 nan 0.000 0.511 163 H N 3.098 122.257 119.070 0.149 0.000 2.470 163 H HA 0.210 4.769 4.556 0.005 0.000 0.289 163 H C 1.712 177.115 175.328 0.124 0.000 1.033 163 H CA 0.844 56.971 56.048 0.131 0.000 1.331 163 H CB -0.037 29.753 29.762 0.047 0.000 1.414 163 H HN 0.523 nan 8.280 nan 0.000 0.545 164 E N 1.289 121.407 120.200 -0.136 0.000 2.031 164 E HA -0.158 4.191 4.350 -0.003 0.000 0.193 164 E C 1.568 178.169 176.600 0.001 0.000 0.994 164 E CA 1.293 57.739 56.400 0.077 0.000 0.800 164 E CB -0.184 29.525 29.700 0.015 0.000 0.752 164 E HN 0.611 nan 8.360 nan 0.000 0.447 165 D N 0.000 120.375 120.400 -0.043 0.000 2.097 165 D HA -0.096 4.542 4.640 -0.003 0.000 0.197 165 D C 1.992 178.256 176.300 -0.060 0.000 0.984 165 D CA 1.368 55.323 54.000 -0.074 0.000 0.826 165 D CB -0.613 40.159 40.800 -0.047 0.000 0.973 165 D HN 0.274 nan 8.370 nan 0.000 0.460 166 G N 0.556 109.379 108.800 0.039 0.000 2.476 166 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.218 166 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.218 166 G C 1.743 176.746 174.900 0.171 0.000 1.164 166 G CA 2.260 47.403 45.100 0.073 0.000 0.768 166 G HN 0.432 nan 8.290 nan 0.000 0.560 167 T N -1.375 113.306 114.554 0.211 0.000 2.896 167 T HA 0.024 4.372 4.350 -0.003 0.000 0.263 167 T C 2.227 177.002 174.700 0.124 0.000 1.050 167 T CA 1.120 63.401 62.100 0.303 0.000 1.140 167 T CB -0.159 68.835 68.868 0.210 0.000 0.877 167 T HN 0.321 nan 8.240 nan 0.000 0.457 168 R N 0.806 121.084 120.500 -0.370 0.000 2.083 168 R HA 0.010 4.348 4.340 -0.003 0.000 0.237 168 R C 2.487 178.647 176.300 -0.234 0.000 1.137 168 R CA 1.399 57.036 56.100 -0.771 0.000 0.951 168 R CB -0.607 29.077 30.300 -1.026 0.000 0.851 168 R HN 0.424 nan 8.270 nan 0.000 0.434 169 L N -0.381 120.765 121.223 -0.129 0.000 2.017 169 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 169 L C 2.603 179.491 176.870 0.029 0.000 1.073 169 L CA 1.596 56.404 54.840 -0.054 0.000 0.745 169 L CB -0.700 41.308 42.059 -0.085 0.000 0.894 169 L HN 0.477 nan 8.230 nan 0.000 0.432 170 G N -0.773 108.078 108.800 0.084 0.000 2.404 170 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.215 170 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.215 170 G C 1.589 176.564 174.900 0.126 0.000 1.174 170 G CA 0.852 46.032 45.100 0.133 0.000 0.780 170 G HN 0.171 nan 8.290 nan 0.000 0.537 171 V N 0.980 120.979 119.914 0.141 0.000 2.255 171 V HA -0.206 3.912 4.120 -0.003 0.000 0.247 171 V C 2.706 178.863 176.094 0.106 0.000 1.051 171 V CA 2.339 64.713 62.300 0.123 0.000 1.018 171 V CB -0.611 31.345 31.823 0.221 0.000 0.641 171 V HN 0.479 nan 8.190 nan 0.000 0.445 172 E N -0.815 119.437 120.200 0.088 0.000 2.153 172 E HA -0.269 4.079 4.350 -0.003 0.000 0.194 172 E C 2.111 178.770 176.600 0.098 0.000 0.988 172 E CA 1.425 57.873 56.400 0.080 0.000 0.811 172 E CB -0.234 29.494 29.700 0.047 0.000 0.746 172 E HN 0.768 nan 8.360 nan 0.000 0.466 173 H N 0.960 120.043 119.070 0.021 0.000 2.326 173 H HA -0.037 4.517 4.556 -0.003 0.000 0.301 173 H C 1.964 177.330 175.328 0.064 0.000 1.081 173 H CA 1.415 57.480 56.048 0.027 0.000 1.334 173 H CB -0.118 29.650 29.762 0.010 0.000 1.385 173 H HN 0.030 nan 8.280 nan 0.000 0.504 174 L N -0.617 120.626 121.223 0.033 0.000 2.056 174 L HA -0.135 4.203 4.340 -0.003 0.000 0.207 174 L C 2.550 179.480 176.870 0.100 0.000 1.078 174 L CA 0.954 55.834 54.840 0.068 0.000 0.749 174 L CB -0.436 41.634 42.059 0.018 0.000 0.901 174 L HN 0.196 nan 8.230 nan 0.000 0.433 175 V N 0.446 120.396 119.914 0.059 0.000 2.287 175 V HA -0.338 3.781 4.120 -0.003 0.000 0.248 175 V C 2.802 178.893 176.094 -0.005 0.000 1.053 175 V CA 1.986 64.311 62.300 0.041 0.000 1.027 175 V CB -1.017 30.839 31.823 0.056 0.000 0.646 175 V HN 0.504 nan 8.190 nan 0.000 0.447 176 A N -0.654 122.153 122.820 -0.022 0.000 1.972 176 A HA -0.129 4.189 4.320 -0.003 0.000 0.219 176 A C 2.164 179.690 177.584 -0.097 0.000 1.169 176 A CA 1.620 53.629 52.037 -0.047 0.000 0.635 176 A CB -0.513 18.470 19.000 -0.028 0.000 0.810 176 A HN 0.533 nan 8.150 nan 0.000 0.446 177 L N -1.679 119.454 121.223 -0.150 0.000 2.478 177 L HA 0.122 4.460 4.340 -0.003 0.000 0.223 177 L C 1.690 178.387 176.870 -0.288 0.000 1.140 177 L CA 0.686 55.402 54.840 -0.206 0.000 0.842 177 L CB -0.068 41.869 42.059 -0.204 0.000 0.953 177 L HN 0.614 nan 8.230 nan 0.000 0.452 178 G N -1.326 107.346 108.800 -0.214 0.000 2.148 178 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.203 178 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.203 178 G C 0.125 174.894 174.900 -0.218 0.000 0.993 178 G CA -0.581 44.402 45.100 -0.194 0.000 0.661 178 G HN 0.351 nan 8.290 nan 0.000 0.518 179 H N 0.230 119.271 119.070 -0.048 0.000 2.732 179 H HA 0.376 4.930 4.556 -0.003 0.000 0.351 179 H C 0.914 176.227 175.328 -0.026 0.000 1.090 179 H CA 0.484 56.508 56.048 -0.039 0.000 1.431 179 H CB 1.303 31.036 29.762 -0.048 0.000 1.447 179 H HN 0.258 nan 8.280 nan 0.000 0.582 180 Q N 0.793 120.652 119.800 0.098 0.000 2.254 180 Q HA 0.048 4.386 4.340 -0.003 0.000 0.259 180 Q C -0.126 175.901 176.000 0.046 0.000 0.815 180 Q CA 0.213 56.048 55.803 0.054 0.000 0.961 180 Q CB 1.214 29.968 28.738 0.026 0.000 1.140 180 Q HN 0.611 nan 8.270 nan 0.000 0.502 181 Q N 1.188 121.019 119.800 0.053 0.000 2.509 181 Q HA 0.440 4.778 4.340 -0.003 0.000 0.230 181 Q C -0.466 175.532 176.000 -0.002 0.000 1.089 181 Q CA 0.064 55.881 55.803 0.024 0.000 0.901 181 Q CB 0.814 29.566 28.738 0.023 0.000 1.208 181 Q HN 0.236 nan 8.270 nan 0.000 0.529 182 I N 1.049 121.605 120.570 -0.024 0.000 2.474 182 I HA 0.596 4.764 4.170 -0.003 0.000 0.294 182 I C -0.238 175.826 176.117 -0.089 0.000 1.005 182 I CA -0.879 60.372 61.300 -0.081 0.000 1.113 182 I CB 1.986 39.935 38.000 -0.084 0.000 1.289 182 I HN 0.387 nan 8.210 nan 0.000 0.436 183 A N 7.021 129.765 122.820 -0.127 0.000 2.337 183 A HA 0.893 5.211 4.320 -0.003 0.000 0.331 183 A C -0.963 176.501 177.584 -0.200 0.000 1.137 183 A CA -0.584 51.383 52.037 -0.116 0.000 0.807 183 A CB 1.143 20.089 19.000 -0.090 0.000 1.250 183 A HN 0.663 nan 8.150 nan 0.000 0.468 184 L N 1.599 122.722 121.223 -0.167 0.000 2.333 184 L HA 0.473 4.812 4.340 -0.003 0.000 0.280 184 L C -1.159 175.652 176.870 -0.098 0.000 1.004 184 L CA -0.741 53.945 54.840 -0.256 0.000 0.820 184 L CB 1.670 43.669 42.059 -0.102 0.000 1.247 184 L HN 0.585 nan 8.230 nan 0.000 0.416 185 L N 3.888 125.059 121.223 -0.087 0.000 2.337 185 L HA 0.644 4.983 4.340 -0.003 0.000 0.269 185 L C 0.251 177.222 176.870 0.168 0.000 1.018 185 L CA -0.209 54.645 54.840 0.024 0.000 0.876 185 L CB 0.994 43.055 42.059 0.003 0.000 1.236 185 L HN 0.662 nan 8.230 nan 0.000 0.436 186 A N 3.100 126.008 122.820 0.146 0.000 2.332 186 A HA 0.693 5.012 4.320 -0.003 0.000 0.258 186 A C 0.752 178.203 177.584 -0.223 0.000 1.087 186 A CA 0.154 52.221 52.037 0.050 0.000 0.802 186 A CB 0.046 19.034 19.000 -0.020 0.000 1.042 186 A HN 0.829 nan 8.150 nan 0.000 0.489 187 G N -0.178 108.306 108.800 -0.526 0.000 2.653 187 G HA2 0.497 4.455 3.960 -0.003 0.000 0.265 187 G HA3 0.497 4.455 3.960 -0.003 0.000 0.265 187 G C -2.504 171.910 174.900 -0.810 0.000 1.237 187 G CA -1.175 43.202 45.100 -1.205 0.000 0.946 187 G HN 0.611 nan 8.290 nan 0.000 0.522 188 P HA 0.073 nan 4.420 nan 0.000 0.267 188 P C 0.799 177.910 177.300 -0.314 0.000 1.205 188 P CA -0.012 62.819 63.100 -0.448 0.000 0.765 188 P CB 0.986 32.468 31.700 -0.363 0.000 0.828 189 L N 2.404 123.507 121.223 -0.199 0.000 2.551 189 L HA -0.115 4.224 4.340 -0.003 0.000 0.228 189 L C 2.409 179.224 176.870 -0.092 0.000 1.153 189 L CA 1.073 55.831 54.840 -0.137 0.000 0.851 189 L CB -0.812 41.190 42.059 -0.095 0.000 0.959 189 L HN 0.418 nan 8.230 nan 0.000 0.451 190 S N -1.553 114.097 115.700 -0.083 0.000 2.442 190 S HA -0.120 4.348 4.470 -0.003 0.000 0.236 190 S C 1.229 175.808 174.600 -0.034 0.000 1.007 190 S CA 0.527 58.701 58.200 -0.044 0.000 0.965 190 S CB -0.314 62.869 63.200 -0.028 0.000 0.773 190 S HN 0.366 nan 8.310 nan 0.000 0.504 191 S N 0.572 116.248 115.700 -0.040 0.000 2.489 191 S HA 0.359 4.827 4.470 -0.003 0.000 0.277 191 S C 0.941 175.539 174.600 -0.003 0.000 1.230 191 S CA -0.430 57.781 58.200 0.017 0.000 1.053 191 S CB 1.421 64.734 63.200 0.187 0.000 0.955 191 S HN 0.267 nan 8.310 nan 0.000 0.488 192 V N 5.249 125.159 119.914 -0.007 0.000 2.469 192 V HA -0.098 4.020 4.120 -0.003 0.000 0.251 192 V C 2.156 178.219 176.094 -0.052 0.000 1.064 192 V CA 2.721 65.000 62.300 -0.034 0.000 1.066 192 V CB -0.762 31.044 31.823 -0.028 0.000 0.667 192 V HN 0.981 nan 8.190 nan 0.000 0.461 193 S N -0.249 115.455 115.700 0.007 0.000 2.387 193 S HA 0.013 4.481 4.470 -0.003 0.000 0.226 193 S C 2.127 176.717 174.600 -0.016 0.000 1.026 193 S CA 1.151 59.354 58.200 0.004 0.000 0.972 193 S CB -0.336 62.906 63.200 0.070 0.000 0.814 193 S HN 0.824 nan 8.310 nan 0.000 0.477 194 A N 2.294 125.151 122.820 0.061 0.000 1.883 194 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 194 A C 2.135 179.585 177.584 -0.223 0.000 1.186 194 A CA 1.318 53.281 52.037 -0.124 0.000 0.624 194 A CB -0.468 18.357 19.000 -0.293 0.000 0.822 194 A HN 0.424 nan 8.150 nan 0.000 0.444 195 R N -0.626 119.775 120.500 -0.165 0.000 2.092 195 R HA -0.011 4.328 4.340 -0.003 0.000 0.231 195 R C 2.037 178.212 176.300 -0.207 0.000 1.119 195 R CA 1.321 57.325 56.100 -0.160 0.000 0.970 195 R CB -0.560 29.676 30.300 -0.108 0.000 0.864 195 R HN 0.504 nan 8.270 nan 0.000 0.440 196 L N 0.197 121.268 121.223 -0.253 0.000 2.131 196 L HA -0.166 4.172 4.340 -0.003 0.000 0.210 196 L C 2.551 179.216 176.870 -0.342 0.000 1.092 196 L CA 1.428 56.046 54.840 -0.369 0.000 0.759 196 L CB -0.259 41.439 42.059 -0.601 0.000 0.903 196 L HN 0.153 nan 8.230 nan 0.000 0.435 197 R N -0.841 119.395 120.500 -0.440 0.000 2.066 197 R HA -0.076 4.262 4.340 -0.003 0.000 0.224 197 R C 2.161 177.852 176.300 -1.015 0.000 1.122 197 R CA 0.621 56.277 56.100 -0.740 0.000 0.974 197 R CB -0.402 29.310 30.300 -0.979 0.000 0.871 197 R HN 0.104 nan 8.270 nan 0.000 0.435 198 L N 1.211 121.983 121.223 -0.751 0.000 2.021 198 L HA -0.210 4.128 4.340 -0.003 0.000 0.215 198 L C 2.207 178.889 176.870 -0.313 0.000 1.074 198 L CA 2.202 56.773 54.840 -0.447 0.000 0.760 198 L CB -0.745 41.174 42.059 -0.234 0.000 0.889 198 L HN 0.177 nan 8.230 nan 0.000 0.433 199 A N -0.901 121.820 122.820 -0.166 0.000 1.933 199 A HA -0.061 4.257 4.320 -0.003 0.000 0.218 199 A C 2.334 179.947 177.584 0.049 0.000 1.175 199 A CA 1.576 53.619 52.037 0.011 0.000 0.628 199 A CB -1.507 17.486 19.000 -0.011 0.000 0.814 199 A HN 0.553 nan 8.150 nan 0.000 0.444 200 G N -1.519 107.281 108.800 0.000 0.000 2.402 200 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.216 200 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.216 200 G C 1.361 176.467 174.900 0.343 0.000 1.162 200 G CA 0.857 46.070 45.100 0.187 0.000 0.777 200 G HN 0.554 nan 8.290 nan 0.000 0.539 201 W N 0.859 122.237 121.300 0.130 0.000 2.358 201 W HA 0.011 4.671 4.660 0.000 0.000 0.303 201 W C 2.394 178.981 176.519 0.114 0.000 1.208 201 W CA 0.966 58.373 57.345 0.104 0.000 1.274 201 W CB -1.325 28.110 29.460 -0.042 0.000 1.138 201 W HN 0.475 nan 8.180 nan 0.000 0.515 202 H N -0.234 119.021 119.070 0.309 0.000 2.319 202 H HA -0.183 4.371 4.556 -0.003 0.000 0.299 202 H C 2.286 177.668 175.328 0.089 0.000 1.092 202 H CA 2.060 58.206 56.048 0.163 0.000 1.302 202 H CB -0.159 29.663 29.762 0.100 0.000 1.373 202 H HN -0.009 nan 8.280 nan 0.000 0.497 203 K N 0.563 121.055 120.400 0.154 0.000 2.020 203 K HA -0.234 4.084 4.320 -0.003 0.000 0.212 203 K C 1.595 178.090 176.600 -0.174 0.000 1.050 203 K CA 1.922 58.149 56.287 -0.101 0.000 0.929 203 K CB -0.189 32.131 32.500 -0.300 0.000 0.714 203 K HN 0.299 nan 8.250 nan 0.000 0.443 204 Y N 0.790 121.189 120.300 0.165 0.000 2.337 204 Y HA -0.028 4.518 4.550 -0.007 0.000 0.293 204 Y C 2.067 178.044 175.900 0.128 0.000 1.123 204 Y CA 0.683 58.868 58.100 0.142 0.000 1.201 204 Y CB -0.032 38.523 38.460 0.159 0.000 1.011 204 Y HN 0.014 nan 8.280 nan 0.000 0.545 205 L N -0.960 120.422 121.223 0.264 0.000 2.056 205 L HA -0.218 4.120 4.340 -0.003 0.000 0.207 205 L C 2.254 179.198 176.870 0.124 0.000 1.078 205 L CA 1.678 56.628 54.840 0.182 0.000 0.749 205 L CB -0.826 41.346 42.059 0.188 0.000 0.901 205 L HN 0.203 nan 8.230 nan 0.000 0.433 206 T N -0.968 113.650 114.554 0.106 0.000 2.708 206 T HA -0.237 4.111 4.350 -0.003 0.000 0.266 206 T C 2.005 176.729 174.700 0.040 0.000 1.037 206 T CA 1.204 63.338 62.100 0.056 0.000 1.146 206 T CB -0.225 68.662 68.868 0.032 0.000 0.865 206 T HN 0.210 nan 8.240 nan 0.000 0.435 207 R N 1.088 121.607 120.500 0.031 0.000 2.139 207 R HA -0.051 4.287 4.340 -0.003 0.000 0.243 207 R C 1.777 178.116 176.300 0.065 0.000 1.145 207 R CA 1.212 57.334 56.100 0.037 0.000 0.976 207 R CB -0.097 30.231 30.300 0.047 0.000 0.866 207 R HN 0.331 nan 8.270 nan 0.000 0.449 208 N N 0.502 119.254 118.700 0.086 0.000 2.336 208 N HA -0.026 4.712 4.740 -0.003 0.000 0.189 208 N C -0.508 175.037 175.510 0.058 0.000 1.113 208 N CA 0.226 53.324 53.050 0.080 0.000 0.858 208 N CB 0.666 39.214 38.487 0.102 0.000 0.970 208 N HN 0.214 nan 8.380 nan 0.000 0.471 209 Q N 0.231 120.061 119.800 0.050 0.000 2.478 209 Q HA -0.146 4.192 4.340 -0.003 0.000 0.286 209 Q C -0.919 175.104 176.000 0.039 0.000 1.299 209 Q CA 0.650 56.475 55.803 0.037 0.000 0.826 209 Q CB -1.403 27.352 28.738 0.028 0.000 1.199 209 Q HN 0.423 nan 8.270 nan 0.000 0.451 210 I N 0.515 121.116 120.570 0.051 0.000 2.545 210 I HA 0.315 4.483 4.170 -0.003 0.000 0.292 210 I C 0.113 176.265 176.117 0.058 0.000 1.040 210 I CA -0.731 60.599 61.300 0.051 0.000 1.068 210 I CB 2.011 40.047 38.000 0.060 0.000 1.251 210 I HN 0.064 nan 8.210 nan 0.000 0.424 211 Q N 6.153 125.981 119.800 0.046 0.000 2.312 211 Q HA 0.453 4.791 4.340 -0.003 0.000 0.263 211 Q C -2.379 173.651 176.000 0.050 0.000 0.995 211 Q CA -1.849 53.984 55.803 0.051 0.000 0.853 211 Q CB 2.100 30.856 28.738 0.029 0.000 1.300 211 Q HN 0.314 nan 8.270 nan 0.000 0.448 212 P HA -0.006 nan 4.420 nan 0.000 0.269 212 P C 0.251 177.566 177.300 0.025 0.000 1.215 212 P CA 0.265 63.391 63.100 0.043 0.000 0.780 212 P CB 0.530 32.273 31.700 0.072 0.000 0.898 213 I N -1.649 118.924 120.570 0.004 0.000 3.578 213 I HA 0.453 4.621 4.170 -0.003 0.000 0.295 213 I C 0.459 176.575 176.117 -0.003 0.000 1.280 213 I CA 0.087 61.387 61.300 0.001 0.000 1.347 213 I CB 0.061 38.058 38.000 -0.005 0.000 1.051 213 I HN 0.199 nan 8.210 nan 0.000 0.460 214 A N 1.907 124.725 122.820 -0.004 0.000 2.594 214 A HA 0.677 4.995 4.320 -0.003 0.000 0.296 214 A C -1.308 176.278 177.584 0.003 0.000 1.061 214 A CA -0.598 51.437 52.037 -0.005 0.000 0.689 214 A CB 1.102 20.089 19.000 -0.022 0.000 1.280 214 A HN 0.438 nan 8.150 nan 0.000 0.406 215 E N 1.855 122.067 120.200 0.020 0.000 2.274 215 E HA 0.708 5.056 4.350 -0.003 0.000 0.269 215 E C -0.993 175.620 176.600 0.021 0.000 0.891 215 E CA -0.935 55.486 56.400 0.035 0.000 0.784 215 E CB 2.017 31.779 29.700 0.104 0.000 1.225 215 E HN 0.586 nan 8.360 nan 0.000 0.412 216 R N 1.443 121.946 120.500 0.004 0.000 2.960 216 R HA 0.510 4.848 4.340 -0.003 0.000 0.249 216 R C -0.867 175.419 176.300 -0.023 0.000 1.192 216 R CA -1.026 55.065 56.100 -0.015 0.000 1.035 216 R CB 2.066 32.348 30.300 -0.030 0.000 1.234 216 R HN 0.734 nan 8.270 nan 0.000 0.493 217 E N -0.035 120.135 120.200 -0.050 0.000 2.260 217 E HA 0.398 4.746 4.350 -0.003 0.000 0.266 217 E C -0.987 175.547 176.600 -0.110 0.000 0.887 217 E CA -0.507 55.838 56.400 -0.092 0.000 0.777 217 E CB 1.805 31.449 29.700 -0.094 0.000 1.205 217 E HN 0.752 nan 8.360 nan 0.000 0.414 218 G N 2.079 110.786 108.800 -0.155 0.000 2.890 218 G HA2 0.285 4.244 3.960 -0.003 0.000 0.189 218 G HA3 0.285 4.244 3.960 -0.003 0.000 0.189 218 G C -0.146 174.619 174.900 -0.225 0.000 1.342 218 G CA -0.003 45.014 45.100 -0.137 0.000 1.026 218 G HN 0.675 nan 8.290 nan 0.000 0.579 219 D N -3.494 116.802 120.400 -0.173 0.000 2.636 219 D HA 0.059 4.697 4.640 -0.003 0.000 0.270 219 D C 0.353 176.651 176.300 -0.004 0.000 1.430 219 D CA -0.774 53.121 54.000 -0.175 0.000 0.796 219 D CB -0.698 40.072 40.800 -0.049 0.000 1.117 219 D HN 0.692 nan 8.370 nan 0.000 0.480 220 W N 0.215 121.507 121.300 -0.014 0.000 1.277 220 W HA -0.286 4.372 4.660 -0.004 0.000 0.236 220 W C 0.497 176.995 176.519 -0.034 0.000 0.973 220 W CA 0.484 57.816 57.345 -0.022 0.000 0.390 220 W CB -1.799 27.635 29.460 -0.043 0.000 1.977 220 W HN 0.238 nan 8.180 nan 0.000 1.223 221 S N 0.520 116.321 115.700 0.168 0.000 2.646 221 S HA 0.781 5.249 4.470 -0.003 0.000 0.276 221 S C 0.983 175.625 174.600 0.070 0.000 1.222 221 S CA -0.242 58.006 58.200 0.080 0.000 1.014 221 S CB 1.945 65.180 63.200 0.059 0.000 0.991 221 S HN 0.535 nan 8.310 nan 0.000 0.533 222 A N 2.106 124.949 122.820 0.039 0.000 1.902 222 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 222 A C 2.093 179.720 177.584 0.072 0.000 1.181 222 A CA 1.938 54.001 52.037 0.044 0.000 0.623 222 A CB -1.018 17.983 19.000 0.002 0.000 0.818 222 A HN 0.908 nan 8.150 nan 0.000 0.443 223 M N 1.231 120.868 119.600 0.062 0.000 2.108 223 M HA -0.159 4.319 4.480 -0.003 0.000 0.261 223 M C 2.318 178.700 176.300 0.137 0.000 1.066 223 M CA 2.401 57.763 55.300 0.103 0.000 1.107 223 M CB -0.752 31.887 32.600 0.065 0.000 1.356 223 M HN 0.587 nan 8.290 nan 0.000 0.406 224 S N -0.917 114.834 115.700 0.084 0.000 2.368 224 S HA -0.064 4.404 4.470 -0.003 0.000 0.225 224 S C 2.214 176.846 174.600 0.053 0.000 1.030 224 S CA 1.284 59.516 58.200 0.053 0.000 0.999 224 S CB -1.769 61.443 63.200 0.019 0.000 0.844 224 S HN 0.580 nan 8.310 nan 0.000 0.459 225 G N 0.615 109.460 108.800 0.076 0.000 2.440 225 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.218 225 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.218 225 G C 1.191 176.144 174.900 0.087 0.000 1.154 225 G CA 0.877 46.021 45.100 0.073 0.000 0.767 225 G HN 0.531 nan 8.290 nan 0.000 0.552 226 F N 1.306 121.249 119.950 -0.011 0.000 2.075 226 F HA -0.079 4.446 4.527 -0.004 0.000 0.297 226 F C 2.905 178.697 175.800 -0.013 0.000 1.113 226 F CA 1.906 59.897 58.000 -0.015 0.000 1.218 226 F CB -0.168 38.822 39.000 -0.017 0.000 0.984 226 F HN 0.083 nan 8.300 nan 0.000 0.472 227 Q N 0.109 119.895 119.800 -0.024 0.000 2.050 227 Q HA -0.189 4.150 4.340 -0.003 0.000 0.202 227 Q C 2.206 178.105 176.000 -0.168 0.000 0.980 227 Q CA 1.419 57.139 55.803 -0.139 0.000 0.840 227 Q CB -0.734 28.007 28.738 0.004 0.000 0.898 227 Q HN 0.510 nan 8.270 nan 0.000 0.424 228 Q N -0.129 119.613 119.800 -0.095 0.000 2.084 228 Q HA -0.078 4.261 4.340 -0.003 0.000 0.202 228 Q C 2.086 178.018 176.000 -0.113 0.000 0.978 228 Q CA 1.541 57.293 55.803 -0.086 0.000 0.844 228 Q CB -0.545 28.161 28.738 -0.053 0.000 0.898 228 Q HN 0.399 nan 8.270 nan 0.000 0.426 229 T N 1.277 115.752 114.554 -0.132 0.000 2.777 229 T HA -0.066 4.282 4.350 -0.003 0.000 0.266 229 T C 1.904 176.489 174.700 -0.191 0.000 1.040 229 T CA 0.908 62.930 62.100 -0.132 0.000 1.141 229 T CB -0.040 68.770 68.868 -0.096 0.000 0.868 229 T HN 0.111 nan 8.240 nan 0.000 0.444 230 M N 1.119 120.517 119.600 -0.337 0.000 2.080 230 M HA -0.091 4.387 4.480 -0.003 0.000 0.260 230 M C 2.407 178.580 176.300 -0.211 0.000 1.068 230 M CA 1.548 56.631 55.300 -0.362 0.000 1.109 230 M CB -1.167 31.044 32.600 -0.648 0.000 1.342 230 M HN 0.158 nan 8.290 nan 0.000 0.405 231 Q N 0.041 119.735 119.800 -0.177 0.000 2.119 231 Q HA -0.062 4.277 4.340 -0.003 0.000 0.201 231 Q C 1.947 177.896 176.000 -0.086 0.000 0.972 231 Q CA 1.416 57.152 55.803 -0.112 0.000 0.847 231 Q CB -0.460 28.225 28.738 -0.088 0.000 0.903 231 Q HN 0.529 nan 8.270 nan 0.000 0.433 232 M N -0.846 118.702 119.600 -0.087 0.000 2.080 232 M HA -0.180 4.298 4.480 -0.003 0.000 0.260 232 M C 1.606 177.869 176.300 -0.062 0.000 1.068 232 M CA 1.473 56.733 55.300 -0.066 0.000 1.109 232 M CB -0.073 32.488 32.600 -0.065 0.000 1.342 232 M HN 0.294 nan 8.290 nan 0.000 0.405 233 L N 0.220 121.397 121.223 -0.076 0.000 2.093 233 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 233 L C 2.158 178.995 176.870 -0.056 0.000 1.085 233 L CA 1.362 56.164 54.840 -0.064 0.000 0.755 233 L CB -0.957 41.057 42.059 -0.074 0.000 0.904 233 L HN 0.437 nan 8.230 nan 0.000 0.435 234 N N 0.374 119.034 118.700 -0.066 0.000 2.512 234 N HA -0.162 4.576 4.740 -0.003 0.000 0.183 234 N C 1.506 176.993 175.510 -0.039 0.000 1.073 234 N CA 0.843 53.863 53.050 -0.051 0.000 0.911 234 N CB 0.103 38.556 38.487 -0.057 0.000 0.964 234 N HN 0.320 nan 8.380 nan 0.000 0.447 235 E N -1.109 119.067 120.200 -0.040 0.000 2.481 235 E HA 0.118 4.466 4.350 -0.003 0.000 0.195 235 E C 0.748 177.333 176.600 -0.025 0.000 1.047 235 E CA 0.418 56.800 56.400 -0.030 0.000 0.867 235 E CB -0.028 29.654 29.700 -0.031 0.000 0.858 235 E HN 0.466 nan 8.360 nan 0.000 0.513 236 G N 1.492 110.276 108.800 -0.027 0.000 2.141 236 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.231 236 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.231 236 G C 0.186 175.074 174.900 -0.020 0.000 0.984 236 G CA -0.175 44.912 45.100 -0.021 0.000 0.660 236 G HN 0.211 nan 8.290 nan 0.000 0.525 237 I N 1.436 121.991 120.570 -0.025 0.000 2.291 237 I HA 0.410 4.578 4.170 -0.003 0.000 0.290 237 I C 0.119 176.219 176.117 -0.028 0.000 1.050 237 I CA -0.760 60.526 61.300 -0.024 0.000 1.245 237 I CB 1.565 39.549 38.000 -0.026 0.000 1.405 237 I HN -0.121 nan 8.210 nan 0.000 0.478 238 V N 8.547 128.449 119.914 -0.021 0.000 2.266 238 V HA 0.277 4.395 4.120 -0.003 0.000 0.271 238 V C -1.854 174.230 176.094 -0.017 0.000 1.032 238 V CA -1.432 60.856 62.300 -0.020 0.000 0.806 238 V CB 0.705 32.520 31.823 -0.013 0.000 1.052 238 V HN 0.582 nan 8.190 nan 0.000 0.449 239 P HA 0.173 nan 4.420 nan 0.000 0.272 239 P C 0.932 178.222 177.300 -0.018 0.000 1.240 239 P CA -0.055 63.028 63.100 -0.028 0.000 0.791 239 P CB 0.892 32.556 31.700 -0.059 0.000 0.978 240 T N -2.875 111.684 114.554 0.009 0.000 3.100 240 T HA 0.441 4.790 4.350 -0.003 0.000 0.253 240 T C 0.596 175.241 174.700 -0.092 0.000 1.118 240 T CA 0.257 62.391 62.100 0.056 0.000 1.058 240 T CB -0.152 68.857 68.868 0.234 0.000 0.953 240 T HN 0.684 nan 8.240 nan 0.000 0.515 241 A N 0.593 123.289 122.820 -0.207 0.000 2.604 241 A HA 0.744 5.062 4.320 -0.003 0.000 0.295 241 A C -1.300 176.144 177.584 -0.232 0.000 1.067 241 A CA -1.054 50.774 52.037 -0.348 0.000 0.683 241 A CB 1.298 19.835 19.000 -0.772 0.000 1.281 241 A HN 0.315 nan 8.150 nan 0.000 0.407 242 M N 1.563 121.040 119.600 -0.205 0.000 2.393 242 M HA 0.487 4.965 4.480 -0.003 0.000 0.316 242 M C -1.341 174.814 176.300 -0.241 0.000 1.087 242 M CA -0.321 54.862 55.300 -0.196 0.000 0.937 242 M CB 1.970 34.496 32.600 -0.123 0.000 1.668 242 M HN 0.567 nan 8.290 nan 0.000 0.438 243 L N 3.536 124.515 121.223 -0.406 0.000 2.265 243 L HA 0.605 4.943 4.340 -0.003 0.000 0.289 243 L C -0.852 175.711 176.870 -0.511 0.000 1.033 243 L CA -0.774 53.722 54.840 -0.573 0.000 0.814 243 L CB 1.355 42.647 42.059 -1.279 0.000 1.203 243 L HN 0.404 nan 8.230 nan 0.000 0.423 244 V N 2.172 122.057 119.914 -0.048 0.000 2.581 244 V HA 0.415 4.533 4.120 -0.003 0.000 0.303 244 V C 0.802 177.202 176.094 0.510 0.000 1.041 244 V CA -0.368 62.038 62.300 0.178 0.000 0.907 244 V CB 1.685 33.593 31.823 0.143 0.000 0.994 244 V HN 0.873 nan 8.190 nan 0.000 0.442 245 A N 3.333 126.476 122.820 0.539 0.000 2.123 245 A HA 0.154 4.473 4.320 -0.003 0.000 0.214 245 A C 0.804 178.679 177.584 0.484 0.000 1.152 245 A CA 0.980 53.284 52.037 0.445 0.000 0.728 245 A CB -0.404 18.709 19.000 0.190 0.000 0.814 245 A HN 0.954 nan 8.150 nan 0.000 0.464 246 N N -1.991 117.001 118.700 0.487 0.000 2.647 246 N HA 0.191 4.929 4.740 -0.003 0.000 0.266 246 N C -0.825 174.886 175.510 0.336 0.000 1.373 246 N CA -0.410 52.895 53.050 0.425 0.000 0.807 246 N CB 0.343 39.057 38.487 0.378 0.000 1.513 246 N HN -0.182 nan 8.380 nan 0.000 0.505 247 D N 0.068 120.641 120.400 0.288 0.000 2.149 247 D HA -0.079 4.559 4.640 -0.003 0.000 0.201 247 D C 1.374 177.892 176.300 0.363 0.000 0.972 247 D CA 1.419 55.599 54.000 0.301 0.000 0.835 247 D CB 0.110 41.038 40.800 0.215 0.000 0.966 247 D HN 0.593 nan 8.370 nan 0.000 0.476 248 Q N -0.144 119.817 119.800 0.268 0.000 2.096 248 Q HA -0.088 4.250 4.340 -0.003 0.000 0.204 248 Q C 2.302 178.391 176.000 0.148 0.000 0.982 248 Q CA 1.054 56.967 55.803 0.184 0.000 0.850 248 Q CB -0.118 28.629 28.738 0.016 0.000 0.901 248 Q HN 0.343 nan 8.270 nan 0.000 0.422 249 M N -0.069 119.640 119.600 0.181 0.000 2.159 249 M HA -0.130 4.348 4.480 -0.003 0.000 0.263 249 M C 2.379 178.759 176.300 0.133 0.000 1.063 249 M CA 1.295 56.684 55.300 0.148 0.000 1.110 249 M CB -0.389 32.305 32.600 0.157 0.000 1.374 249 M HN 0.232 nan 8.290 nan 0.000 0.411 250 A N 0.680 123.606 122.820 0.177 0.000 1.902 250 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 250 A C 2.124 179.774 177.584 0.111 0.000 1.181 250 A CA 1.371 53.505 52.037 0.162 0.000 0.623 250 A CB -0.821 18.313 19.000 0.223 0.000 0.818 250 A HN 0.439 nan 8.150 nan 0.000 0.443 251 L N 0.247 121.507 121.223 0.061 0.000 1.990 251 L HA -0.113 4.226 4.340 -0.003 0.000 0.213 251 L C 2.411 179.227 176.870 -0.090 0.000 1.072 251 L CA 2.606 57.303 54.840 -0.239 0.000 0.755 251 L CB -1.120 40.586 42.059 -0.588 0.000 0.889 251 L HN 0.302 nan 8.230 nan 0.000 0.432 252 G N -1.356 107.445 108.800 0.002 0.000 2.442 252 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.219 252 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.219 252 G C 1.571 176.563 174.900 0.153 0.000 1.141 252 G CA 0.899 46.057 45.100 0.097 0.000 0.763 252 G HN 0.688 nan 8.290 nan 0.000 0.554 253 A N 0.580 123.455 122.820 0.091 0.000 1.898 253 A HA 0.095 4.414 4.320 -0.003 0.000 0.216 253 A C 2.455 180.077 177.584 0.064 0.000 1.181 253 A CA 1.690 53.764 52.037 0.063 0.000 0.620 253 A CB -0.351 18.672 19.000 0.037 0.000 0.819 253 A HN 0.365 nan 8.150 nan 0.000 0.442 254 M N -1.042 118.590 119.600 0.054 0.000 2.108 254 M HA -0.196 4.282 4.480 -0.003 0.000 0.261 254 M C 2.340 178.674 176.300 0.057 0.000 1.066 254 M CA 2.100 57.427 55.300 0.045 0.000 1.107 254 M CB -0.325 32.296 32.600 0.034 0.000 1.356 254 M HN 0.529 nan 8.290 nan 0.000 0.406 255 R N 0.618 121.162 120.500 0.075 0.000 2.081 255 R HA -0.118 4.220 4.340 -0.003 0.000 0.235 255 R C 2.155 178.608 176.300 0.254 0.000 1.131 255 R CA 1.580 57.751 56.100 0.118 0.000 0.960 255 R CB -0.293 30.040 30.300 0.055 0.000 0.856 255 R HN 0.340 nan 8.270 nan 0.000 0.436 256 A N 1.251 124.261 122.820 0.316 0.000 1.883 256 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 256 A C 2.164 179.787 177.584 0.065 0.000 1.186 256 A CA 1.645 53.768 52.037 0.143 0.000 0.624 256 A CB -0.563 18.366 19.000 -0.117 0.000 0.822 256 A HN 0.385 nan 8.150 nan 0.000 0.444 257 I N -0.502 120.096 120.570 0.047 0.000 2.099 257 I HA -0.251 3.918 4.170 -0.003 0.000 0.239 257 I C 2.638 178.778 176.117 0.038 0.000 1.066 257 I CA 1.907 63.223 61.300 0.026 0.000 1.324 257 I CB -0.844 37.168 38.000 0.021 0.000 1.037 257 I HN 0.264 nan 8.210 nan 0.000 0.401 258 T N -0.017 114.567 114.554 0.051 0.000 2.759 258 T HA -0.210 4.138 4.350 -0.003 0.000 0.269 258 T C 1.645 176.376 174.700 0.053 0.000 1.042 258 T CA 1.422 63.550 62.100 0.046 0.000 1.140 258 T CB -0.312 68.580 68.868 0.041 0.000 0.864 258 T HN 0.407 nan 8.240 nan 0.000 0.455 259 E N 0.593 120.843 120.200 0.085 0.000 2.481 259 E HA 0.078 4.426 4.350 -0.003 0.000 0.195 259 E C 1.744 178.384 176.600 0.066 0.000 1.047 259 E CA 0.140 56.594 56.400 0.090 0.000 0.867 259 E CB 0.134 29.930 29.700 0.160 0.000 0.858 259 E HN 0.273 nan 8.360 nan 0.000 0.513 260 S N -0.516 115.212 115.700 0.047 0.000 2.575 260 S HA 0.129 4.598 4.470 -0.003 0.000 0.215 260 S C 1.166 175.777 174.600 0.017 0.000 0.966 260 S CA 0.500 58.713 58.200 0.021 0.000 0.911 260 S CB 0.787 63.987 63.200 0.001 0.000 0.780 260 S HN 0.479 nan 8.310 nan 0.000 0.514 261 G N 1.298 110.112 108.800 0.023 0.000 2.132 261 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.228 261 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.228 261 G C -0.212 174.698 174.900 0.016 0.000 1.000 261 G CA -0.140 44.971 45.100 0.018 0.000 0.693 261 G HN 0.431 nan 8.290 nan 0.000 0.515 262 L N -0.763 120.471 121.223 0.018 0.000 2.319 262 L HA 0.721 5.059 4.340 -0.003 0.000 0.267 262 L C 0.740 177.622 176.870 0.021 0.000 1.011 262 L CA -1.341 53.508 54.840 0.016 0.000 0.818 262 L CB 1.554 43.620 42.059 0.012 0.000 1.316 262 L HN 0.074 nan 8.230 nan 0.000 0.432 263 R N 0.853 121.366 120.500 0.021 0.000 2.254 263 R HA 0.402 4.741 4.340 -0.003 0.000 0.318 263 R C -0.935 175.381 176.300 0.028 0.000 1.031 263 R CA -0.750 55.364 56.100 0.025 0.000 0.905 263 R CB 1.220 31.535 30.300 0.024 0.000 1.050 263 R HN 0.261 nan 8.270 nan 0.000 0.456 264 V N 3.760 123.693 119.914 0.032 0.000 2.540 264 V HA 0.164 4.282 4.120 -0.003 0.000 0.297 264 V C 1.411 177.528 176.094 0.040 0.000 1.024 264 V CA 1.561 63.882 62.300 0.035 0.000 1.105 264 V CB 0.277 32.126 31.823 0.043 0.000 0.938 264 V HN 1.156 nan 8.190 nan 0.000 0.482 265 G N 4.639 113.463 108.800 0.040 0.000 4.240 265 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.254 265 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.254 265 G C 1.048 175.985 174.900 0.062 0.000 1.712 265 G CA 0.361 45.493 45.100 0.054 0.000 1.374 265 G HN 1.196 nan 8.290 nan 0.000 0.631 266 A N 0.210 123.059 122.820 0.048 0.000 1.858 266 A HA 0.078 4.396 4.320 -0.003 0.000 0.216 266 A C 1.959 179.571 177.584 0.047 0.000 1.190 266 A CA 2.741 54.805 52.037 0.044 0.000 0.617 266 A CB -0.659 18.359 19.000 0.030 0.000 0.827 266 A HN 0.539 nan 8.150 nan 0.000 0.443 267 D N -0.651 119.772 120.400 0.037 0.000 2.106 267 D HA 0.094 4.732 4.640 -0.003 0.000 0.203 267 D C 0.526 176.845 176.300 0.033 0.000 0.977 267 D CA 1.011 55.030 54.000 0.032 0.000 0.844 267 D CB 0.006 40.818 40.800 0.021 0.000 1.002 267 D HN 0.400 nan 8.370 nan 0.000 0.461 268 I N 1.032 121.614 120.570 0.020 0.000 2.476 268 I HA 0.127 4.295 4.170 -0.003 0.000 0.281 268 I C -0.310 175.796 176.117 -0.017 0.000 1.040 268 I CA -0.382 60.914 61.300 -0.008 0.000 1.094 268 I CB 1.996 39.985 38.000 -0.019 0.000 1.219 268 I HN -0.275 nan 8.210 nan 0.000 0.450 269 S N 4.190 119.858 115.700 -0.053 0.000 2.593 269 S HA 0.551 5.019 4.470 -0.003 0.000 0.269 269 S C -0.054 174.495 174.600 -0.085 0.000 1.334 269 S CA -0.434 57.729 58.200 -0.061 0.000 1.015 269 S CB 1.641 64.771 63.200 -0.118 0.000 0.912 269 S HN 0.368 nan 8.310 nan 0.000 0.541 270 V N 2.033 121.929 119.914 -0.031 0.000 2.808 270 V HA 0.462 4.580 4.120 -0.003 0.000 0.308 270 V C -0.890 175.212 176.094 0.015 0.000 1.099 270 V CA -0.687 61.604 62.300 -0.015 0.000 0.920 270 V CB 2.049 33.889 31.823 0.029 0.000 1.014 270 V HN 0.628 nan 8.190 nan 0.000 0.425 271 V N 3.333 123.252 119.914 0.008 0.000 2.487 271 V HA 0.816 4.934 4.120 -0.003 0.000 0.298 271 V C 0.689 176.845 176.094 0.102 0.000 1.028 271 V CA 0.084 62.410 62.300 0.043 0.000 0.860 271 V CB 1.565 33.411 31.823 0.038 0.000 0.991 271 V HN 0.992 nan 8.190 nan 0.000 0.427 272 G N 2.415 111.288 108.800 0.122 0.000 2.641 272 G HA2 0.580 4.538 3.960 -0.003 0.000 0.239 272 G HA3 0.580 4.538 3.960 -0.003 0.000 0.239 272 G C -1.776 173.290 174.900 0.277 0.000 1.402 272 G CA -0.385 44.838 45.100 0.205 0.000 1.046 272 G HN 0.522 nan 8.290 nan 0.000 0.565 273 Y N -0.834 119.553 120.300 0.145 0.000 2.348 273 Y HA 0.402 4.948 4.550 -0.007 0.000 0.321 273 Y C -0.242 175.708 175.900 0.084 0.000 1.163 273 Y CA -0.436 57.738 58.100 0.123 0.000 1.070 273 Y CB 1.916 40.502 38.460 0.210 0.000 1.250 273 Y HN 0.654 nan 8.280 nan 0.000 0.425 274 D N 1.362 121.797 120.400 0.059 0.000 1.836 274 D HA -0.162 4.476 4.640 -0.003 0.000 0.244 274 D C -0.252 176.001 176.300 -0.079 0.000 0.698 274 D CA 1.251 55.302 54.000 0.085 0.000 1.037 274 D CB -0.876 40.111 40.800 0.311 0.000 1.478 274 D HN 0.628 nan 8.370 nan 0.000 0.762 275 D N 1.311 121.671 120.400 -0.066 0.000 2.735 275 D HA -0.150 4.489 4.640 -0.003 0.000 0.235 275 D C -0.329 175.985 176.300 0.024 0.000 1.175 275 D CA 1.497 55.450 54.000 -0.079 0.000 0.683 275 D CB -0.923 39.783 40.800 -0.157 0.000 1.008 275 D HN 0.475 nan 8.370 nan 0.000 0.416 276 T N -2.185 112.434 114.554 0.108 0.000 2.856 276 T HA 0.198 4.546 4.350 -0.003 0.000 0.306 276 T C 1.386 176.100 174.700 0.023 0.000 1.062 276 T CA -0.106 62.084 62.100 0.150 0.000 1.083 276 T CB 1.298 70.279 68.868 0.187 0.000 0.984 276 T HN 0.123 nan 8.240 nan 0.000 0.542 277 E N 0.514 120.729 120.200 0.025 0.000 2.097 277 E HA -0.181 4.167 4.350 -0.003 0.000 0.196 277 E C 1.505 178.058 176.600 -0.079 0.000 1.000 277 E CA 1.575 57.960 56.400 -0.026 0.000 0.804 277 E CB -0.386 29.299 29.700 -0.024 0.000 0.740 277 E HN 0.682 nan 8.360 nan 0.000 0.454 278 D N -0.825 119.524 120.400 -0.085 0.000 2.350 278 D HA -0.035 4.603 4.640 -0.003 0.000 0.216 278 D C 1.672 177.740 176.300 -0.386 0.000 0.968 278 D CA 0.477 54.421 54.000 -0.094 0.000 0.894 278 D CB -0.133 40.741 40.800 0.123 0.000 0.909 278 D HN 0.067 nan 8.370 nan 0.000 0.520 279 S N -0.010 115.370 115.700 -0.535 0.000 2.399 279 S HA -0.141 4.327 4.470 -0.003 0.000 0.231 279 S C 2.004 176.321 174.600 -0.471 0.000 1.022 279 S CA 1.169 58.855 58.200 -0.856 0.000 0.983 279 S CB -0.142 62.765 63.200 -0.488 0.000 0.803 279 S HN 0.416 nan 8.310 nan 0.000 0.480 280 S N -0.750 114.805 115.700 -0.242 0.000 2.547 280 S HA -0.005 4.463 4.470 -0.003 0.000 0.235 280 S C 1.192 175.753 174.600 -0.066 0.000 0.980 280 S CA 0.506 58.633 58.200 -0.121 0.000 0.941 280 S CB -0.517 62.633 63.200 -0.084 0.000 0.763 280 S HN 0.533 nan 8.310 nan 0.000 0.532 281 C N 0.777 120.040 119.300 -0.060 0.000 3.240 281 C HA 0.490 4.948 4.460 -0.003 0.000 0.271 281 C C -0.099 174.997 174.990 0.177 0.000 1.534 281 C CA -1.152 57.892 59.018 0.043 0.000 1.796 281 C CB -1.358 26.408 27.740 0.043 0.000 2.892 281 C HN 0.460 nan 8.230 nan 0.000 0.566 282 Y N 1.034 121.349 120.300 0.024 0.000 2.258 282 Y HA 0.393 4.941 4.550 -0.002 0.000 0.345 282 Y C 0.605 176.519 175.900 0.024 0.000 1.303 282 Y CA -0.657 57.461 58.100 0.029 0.000 1.537 282 Y CB 0.173 38.657 38.460 0.039 0.000 1.383 282 Y HN 0.065 nan 8.280 nan 0.000 0.606 283 I N 4.103 124.787 120.570 0.190 0.000 2.405 283 I HA 0.248 4.416 4.170 -0.003 0.000 0.280 283 I C -2.206 173.962 176.117 0.085 0.000 1.027 283 I CA -1.837 59.524 61.300 0.103 0.000 1.161 283 I CB 1.113 39.150 38.000 0.061 0.000 1.300 283 I HN 0.336 nan 8.210 nan 0.000 0.463 284 P HA 0.404 nan 4.420 nan 0.000 0.278 284 P C -2.700 174.665 177.300 0.108 0.000 1.266 284 P CA -2.024 61.126 63.100 0.082 0.000 0.807 284 P CB -0.129 31.607 31.700 0.060 0.000 1.094 285 P HA -0.002 nan 4.420 nan 0.000 0.265 285 P C -0.394 176.934 177.300 0.046 0.000 1.187 285 P CA 0.155 63.285 63.100 0.049 0.000 0.766 285 P CB 0.129 31.836 31.700 0.011 0.000 0.820 286 L N 4.063 125.295 121.223 0.015 0.000 2.265 286 L HA 0.286 4.624 4.340 -0.003 0.000 0.288 286 L C -0.103 176.760 176.870 -0.011 0.000 1.058 286 L CA 0.355 55.220 54.840 0.040 0.000 0.809 286 L CB 0.200 42.300 42.059 0.069 0.000 1.179 286 L HN 0.233 nan 8.230 nan 0.000 0.429 287 T N 4.176 118.734 114.554 0.006 0.000 2.888 287 T HA 0.392 4.741 4.350 -0.003 0.000 0.301 287 T C 0.055 174.729 174.700 -0.043 0.000 1.001 287 T CA 0.343 62.422 62.100 -0.034 0.000 1.147 287 T CB 0.290 69.155 68.868 -0.005 0.000 0.931 287 T HN 0.845 nan 8.240 nan 0.000 0.541 288 T N 2.223 116.717 114.554 -0.100 0.000 2.749 288 T HA 0.448 4.796 4.350 -0.003 0.000 0.310 288 T C -1.527 173.051 174.700 -0.203 0.000 1.496 288 T CA -0.793 61.243 62.100 -0.106 0.000 1.006 288 T CB 0.747 69.570 68.868 -0.076 0.000 1.457 288 T HN 0.273 nan 8.240 nan 0.000 0.497 289 I N 3.419 123.806 120.570 -0.306 0.000 2.281 289 I HA 0.331 4.500 4.170 -0.003 0.000 0.293 289 I C 0.657 176.486 176.117 -0.480 0.000 1.085 289 I CA -0.408 60.593 61.300 -0.498 0.000 1.257 289 I CB 0.572 37.971 38.000 -1.002 0.000 1.430 289 I HN 0.582 nan 8.210 nan 0.000 0.489 290 K N 6.935 127.111 120.400 -0.372 0.000 2.379 290 K HA 0.148 4.466 4.320 -0.003 0.000 0.284 290 K C -0.386 175.890 176.600 -0.541 0.000 1.044 290 K CA -0.159 55.897 56.287 -0.386 0.000 0.974 290 K CB 0.635 32.964 32.500 -0.285 0.000 0.962 290 K HN 0.541 nan 8.250 nan 0.000 0.474 291 Q N 3.302 122.627 119.800 -0.793 0.000 2.341 291 Q HA 0.069 4.407 4.340 -0.003 0.000 0.268 291 Q C -1.239 173.993 176.000 -1.280 0.000 1.013 291 Q CA -0.747 54.261 55.803 -1.325 0.000 0.798 291 Q CB 1.622 29.273 28.738 -1.812 0.000 1.253 291 Q HN 0.530 nan 8.270 nan 0.000 0.457 292 D N 2.757 122.801 120.400 -0.594 0.000 2.367 292 D HA 0.017 4.655 4.640 -0.003 0.000 0.255 292 D C 0.066 176.330 176.300 -0.060 0.000 1.300 292 D CA -0.035 53.792 54.000 -0.289 0.000 0.959 292 D CB 0.208 40.968 40.800 -0.067 0.000 1.064 292 D HN 0.363 nan 8.370 nan 0.000 0.509 293 F N 2.742 122.785 119.950 0.155 0.000 2.234 293 F HA -0.067 4.459 4.527 -0.002 0.000 0.299 293 F C 2.271 178.137 175.800 0.109 0.000 1.087 293 F CA 0.318 58.427 58.000 0.181 0.000 1.340 293 F CB -0.299 38.759 39.000 0.097 0.000 1.031 293 F HN 0.269 nan 8.300 nan 0.000 0.500 294 R N 0.402 121.022 120.500 0.200 0.000 2.094 294 R HA -0.182 4.156 4.340 -0.003 0.000 0.239 294 R C 2.264 178.619 176.300 0.093 0.000 1.137 294 R CA 1.173 57.342 56.100 0.115 0.000 0.943 294 R CB -1.577 28.762 30.300 0.064 0.000 0.850 294 R HN 0.303 nan 8.270 nan 0.000 0.433 295 L N 1.104 122.377 121.223 0.084 0.000 2.042 295 L HA -0.136 4.202 4.340 -0.003 0.000 0.210 295 L C 2.250 179.151 176.870 0.051 0.000 1.076 295 L CA 1.418 56.294 54.840 0.060 0.000 0.749 295 L CB -0.785 41.311 42.059 0.062 0.000 0.893 295 L HN 0.124 nan 8.230 nan 0.000 0.432 296 L N -0.214 121.069 121.223 0.101 0.000 2.012 296 L HA -0.074 4.264 4.340 -0.003 0.000 0.210 296 L C 2.329 179.225 176.870 0.044 0.000 1.073 296 L CA 2.194 57.055 54.840 0.035 0.000 0.748 296 L CB -1.454 40.703 42.059 0.163 0.000 0.891 296 L HN 0.336 nan 8.230 nan 0.000 0.431 297 G N -1.452 107.401 108.800 0.089 0.000 2.433 297 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.216 297 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.216 297 G C 1.437 176.354 174.900 0.028 0.000 1.186 297 G CA 0.715 45.849 45.100 0.057 0.000 0.779 297 G HN 0.489 nan 8.290 nan 0.000 0.543 298 Q N 0.137 119.954 119.800 0.029 0.000 2.030 298 Q HA -0.162 4.176 4.340 -0.003 0.000 0.204 298 Q C 2.529 178.531 176.000 0.003 0.000 0.986 298 Q CA 2.319 58.130 55.803 0.014 0.000 0.843 298 Q CB -1.054 27.692 28.738 0.015 0.000 0.904 298 Q HN 0.388 nan 8.270 nan 0.000 0.420 299 T N 0.409 114.961 114.554 -0.004 0.000 2.746 299 T HA -0.123 4.225 4.350 -0.003 0.000 0.267 299 T C 1.976 176.664 174.700 -0.020 0.000 1.039 299 T CA 2.167 64.256 62.100 -0.018 0.000 1.142 299 T CB -0.243 68.603 68.868 -0.036 0.000 0.866 299 T HN 0.625 nan 8.240 nan 0.000 0.444 300 S N 0.177 115.865 115.700 -0.020 0.000 2.395 300 S HA -0.010 4.459 4.470 -0.003 0.000 0.225 300 S C 2.113 176.703 174.600 -0.017 0.000 1.027 300 S CA 0.927 59.114 58.200 -0.022 0.000 0.965 300 S CB -0.701 62.485 63.200 -0.023 0.000 0.812 300 S HN 0.323 nan 8.310 nan 0.000 0.482 301 V N 3.026 122.933 119.914 -0.011 0.000 2.270 301 V HA -0.165 3.954 4.120 -0.003 0.000 0.245 301 V C 2.468 178.556 176.094 -0.009 0.000 1.043 301 V CA 2.292 64.586 62.300 -0.010 0.000 1.014 301 V CB -0.935 30.884 31.823 -0.005 0.000 0.645 301 V HN 0.396 nan 8.190 nan 0.000 0.447 302 D N -0.225 120.171 120.400 -0.007 0.000 2.116 302 D HA -0.228 4.411 4.640 -0.003 0.000 0.193 302 D C 2.270 178.566 176.300 -0.007 0.000 0.998 302 D CA 1.762 55.758 54.000 -0.006 0.000 0.836 302 D CB -0.302 40.495 40.800 -0.005 0.000 0.951 302 D HN 0.323 nan 8.370 nan 0.000 0.449 303 R N 0.076 120.571 120.500 -0.009 0.000 2.075 303 R HA -0.087 4.251 4.340 -0.003 0.000 0.232 303 R C 2.191 178.487 176.300 -0.006 0.000 1.126 303 R CA 0.683 56.779 56.100 -0.006 0.000 0.963 303 R CB -0.599 29.696 30.300 -0.007 0.000 0.858 303 R HN 0.111 nan 8.270 nan 0.000 0.435 304 L N 0.260 121.476 121.223 -0.011 0.000 2.013 304 L HA -0.156 4.182 4.340 -0.003 0.000 0.212 304 L C 1.907 178.770 176.870 -0.010 0.000 1.073 304 L CA 1.667 56.498 54.840 -0.015 0.000 0.753 304 L CB -0.695 41.350 42.059 -0.024 0.000 0.890 304 L HN 0.321 nan 8.230 nan 0.000 0.432 305 L N -0.736 120.481 121.223 -0.009 0.000 2.093 305 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 305 L C 2.488 179.356 176.870 -0.004 0.000 1.085 305 L CA 1.605 56.441 54.840 -0.006 0.000 0.755 305 L CB -1.114 40.941 42.059 -0.006 0.000 0.904 305 L HN 0.479 nan 8.230 nan 0.000 0.435 306 Q N -0.879 118.919 119.800 -0.003 0.000 2.135 306 Q HA -0.213 4.125 4.340 -0.003 0.000 0.204 306 Q C 2.273 178.274 176.000 0.002 0.000 0.981 306 Q CA 1.535 57.338 55.803 -0.000 0.000 0.856 306 Q CB -0.045 28.693 28.738 -0.000 0.000 0.902 306 Q HN 0.501 nan 8.270 nan 0.000 0.425 307 L N 0.187 121.411 121.223 0.002 0.000 2.056 307 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 307 L C 2.498 179.370 176.870 0.004 0.000 1.078 307 L CA 1.410 56.254 54.840 0.005 0.000 0.749 307 L CB -0.452 41.611 42.059 0.007 0.000 0.901 307 L HN 0.249 nan 8.230 nan 0.000 0.433 308 S N -1.423 114.277 115.700 -0.000 0.000 2.555 308 S HA -0.121 4.347 4.470 -0.003 0.000 0.230 308 S C 1.434 176.035 174.600 0.000 0.000 0.978 308 S CA 0.423 58.623 58.200 -0.001 0.000 0.934 308 S CB -0.112 63.086 63.200 -0.004 0.000 0.766 308 S HN 0.498 nan 8.310 nan 0.000 0.533 309 Q N 0.236 120.036 119.800 0.001 0.000 2.172 309 Q HA 0.330 4.669 4.340 -0.003 0.000 0.217 309 Q C 1.234 177.235 176.000 0.003 0.000 0.832 309 Q CA 0.098 55.902 55.803 0.001 0.000 1.010 309 Q CB 0.450 29.188 28.738 0.000 0.000 1.133 309 Q HN 0.692 nan 8.270 nan 0.000 0.489 310 G N 2.205 111.008 108.800 0.004 0.000 2.249 310 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.269 310 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.269 310 G C 0.527 175.431 174.900 0.006 0.000 0.979 310 G CA 1.021 46.124 45.100 0.006 0.000 0.644 310 G HN 0.534 nan 8.290 nan 0.000 0.546 311 Q N -0.315 119.488 119.800 0.004 0.000 2.640 311 Q HA 0.733 5.072 4.340 -0.003 0.000 0.389 311 Q C 0.210 176.213 176.000 0.004 0.000 1.012 311 Q CA 0.255 56.061 55.803 0.004 0.000 1.060 311 Q CB 0.850 29.590 28.738 0.003 0.000 1.332 311 Q HN 0.862 nan 8.270 nan 0.000 0.418 312 A N 0.690 123.514 122.820 0.006 0.000 2.330 312 A HA 0.565 4.884 4.320 -0.003 0.000 0.329 312 A C -0.022 177.566 177.584 0.008 0.000 1.135 312 A CA -0.755 51.285 52.037 0.006 0.000 0.817 312 A CB 1.643 20.647 19.000 0.007 0.000 1.269 312 A HN 0.459 nan 8.150 nan 0.000 0.469 313 V N 1.182 121.100 119.914 0.007 0.000 2.720 313 V HA 0.207 4.325 4.120 -0.003 0.000 0.307 313 V C 0.351 176.453 176.094 0.013 0.000 1.071 313 V CA 0.978 63.283 62.300 0.008 0.000 1.199 313 V CB 0.318 32.144 31.823 0.005 0.000 0.900 313 V HN 0.828 nan 8.190 nan 0.000 0.494 314 K N 5.081 125.490 120.400 0.015 0.000 2.934 314 K HA 0.527 4.845 4.320 -0.003 0.000 0.210 314 K C 0.196 176.809 176.600 0.022 0.000 1.122 314 K CA 0.042 56.342 56.287 0.022 0.000 1.033 314 K CB 0.971 33.484 32.500 0.022 0.000 0.779 314 K HN 0.828 nan 8.250 nan 0.000 0.459 315 G N 1.266 110.078 108.800 0.020 0.000 3.340 315 G HA2 0.106 4.064 3.960 -0.003 0.000 0.176 315 G HA3 0.106 4.064 3.960 -0.003 0.000 0.176 315 G C -1.193 173.720 174.900 0.023 0.000 1.103 315 G CA -0.547 44.565 45.100 0.019 0.000 0.779 315 G HN 0.240 nan 8.290 nan 0.000 0.673 316 N N 0.029 118.739 118.700 0.017 0.000 2.518 316 N HA 0.449 5.187 4.740 -0.003 0.000 0.283 316 N C -0.529 174.987 175.510 0.009 0.000 1.119 316 N CA 0.006 53.067 53.050 0.019 0.000 0.983 316 N CB 1.180 39.680 38.487 0.021 0.000 1.139 316 N HN 0.374 nan 8.380 nan 0.000 0.465 317 Q N 1.579 121.380 119.800 0.001 0.000 2.342 317 Q HA 0.520 4.858 4.340 -0.003 0.000 0.267 317 Q C -1.047 174.936 176.000 -0.029 0.000 1.038 317 Q CA -0.720 55.075 55.803 -0.014 0.000 0.832 317 Q CB 2.174 30.898 28.738 -0.024 0.000 1.323 317 Q HN 0.509 nan 8.270 nan 0.000 0.448 318 L N 2.770 123.977 121.223 -0.027 0.000 2.307 318 L HA 0.510 4.848 4.340 -0.003 0.000 0.284 318 L C -0.822 176.022 176.870 -0.044 0.000 1.023 318 L CA -0.576 54.245 54.840 -0.032 0.000 0.810 318 L CB 1.005 43.054 42.059 -0.016 0.000 1.231 318 L HN 0.381 nan 8.230 nan 0.000 0.423 319 L N 4.609 125.786 121.223 -0.077 0.000 2.343 319 L HA 0.534 4.873 4.340 -0.003 0.000 0.275 319 L C -1.995 174.936 176.870 0.101 0.000 1.056 319 L CA -1.809 53.012 54.840 -0.031 0.000 0.804 319 L CB 1.419 43.377 42.059 -0.168 0.000 1.203 319 L HN 0.365 nan 8.230 nan 0.000 0.440 320 P HA 0.241 nan 4.420 nan 0.000 0.274 320 P C -0.984 176.382 177.300 0.111 0.000 1.256 320 P CA -0.224 62.920 63.100 0.074 0.000 0.795 320 P CB 1.397 33.111 31.700 0.024 0.000 1.038 321 V N -3.159 116.763 119.914 0.013 0.000 3.167 321 V HA 0.923 5.041 4.120 -0.003 0.000 0.310 321 V C -0.591 175.429 176.094 -0.123 0.000 1.207 321 V CA -0.896 61.346 62.300 -0.097 0.000 1.059 321 V CB 1.419 33.141 31.823 -0.168 0.000 1.079 321 V HN 0.847 nan 8.190 nan 0.000 0.446 322 S N 0.694 116.284 115.700 -0.184 0.000 2.638 322 S HA 0.799 5.267 4.470 -0.003 0.000 0.274 322 S C -1.308 173.172 174.600 -0.200 0.000 1.157 322 S CA -0.722 57.383 58.200 -0.159 0.000 0.826 322 S CB 1.670 64.791 63.200 -0.131 0.000 1.139 322 S HN 1.743 nan 8.310 nan 0.000 0.474 323 L N 1.864 122.980 121.223 -0.178 0.000 2.272 323 L HA 0.696 5.034 4.340 -0.003 0.000 0.289 323 L C -1.171 175.582 176.870 -0.196 0.000 1.032 323 L CA -0.406 54.308 54.840 -0.210 0.000 0.810 323 L CB 1.175 43.100 42.059 -0.224 0.000 1.205 323 L HN 0.623 nan 8.230 nan 0.000 0.422 324 V N 5.811 125.608 119.914 -0.196 0.000 2.318 324 V HA 0.325 4.444 4.120 -0.003 0.000 0.271 324 V C 0.227 176.224 176.094 -0.162 0.000 1.030 324 V CA -0.718 61.488 62.300 -0.157 0.000 0.844 324 V CB 0.638 32.376 31.823 -0.141 0.000 1.015 324 V HN 0.664 nan 8.190 nan 0.000 0.460 325 K N 5.738 126.048 120.400 -0.149 0.000 2.312 325 K HA 0.467 4.785 4.320 -0.003 0.000 0.287 325 K C 0.232 176.798 176.600 -0.057 0.000 1.062 325 K CA -0.240 55.972 56.287 -0.126 0.000 0.934 325 K CB 1.297 33.745 32.500 -0.086 0.000 1.027 325 K HN 0.610 nan 8.250 nan 0.000 0.478 326 R N 1.462 121.943 120.500 -0.031 0.000 2.721 326 R HA 0.311 4.650 4.340 -0.003 0.000 0.104 326 R C 0.670 176.983 176.300 0.023 0.000 1.052 326 R CA -0.754 55.341 56.100 -0.009 0.000 0.852 326 R CB 0.110 30.399 30.300 -0.018 0.000 0.799 326 R HN 0.216 nan 8.270 nan 0.000 0.373 327 K N 1.037 121.456 120.400 0.032 0.000 2.373 327 K HA 0.111 4.429 4.320 -0.003 0.000 0.200 327 K C 1.407 178.041 176.600 0.056 0.000 1.054 327 K CA 0.579 56.893 56.287 0.044 0.000 1.065 327 K CB 0.973 33.496 32.500 0.039 0.000 0.886 327 K HN 0.592 nan 8.250 nan 0.000 0.546 328 T N -0.860 113.731 114.554 0.062 0.000 3.100 328 T HA 0.003 4.351 4.350 -0.003 0.000 0.253 328 T C 1.033 175.775 174.700 0.070 0.000 1.118 328 T CA 0.072 62.211 62.100 0.065 0.000 1.058 328 T CB -0.314 68.596 68.868 0.070 0.000 0.953 328 T HN 0.131 nan 8.240 nan 0.000 0.515 329 T N -0.075 114.539 114.554 0.101 0.000 2.952 329 T HA 0.806 5.154 4.350 -0.003 0.000 0.286 329 T C -0.626 174.150 174.700 0.127 0.000 1.024 329 T CA -0.828 61.356 62.100 0.140 0.000 1.029 329 T CB 1.925 70.955 68.868 0.270 0.000 1.094 329 T HN 0.243 nan 8.240 nan 0.000 0.515 330 L N 0.000 121.302 121.223 0.131 0.000 2.949 330 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 330 L CA 0.000 54.891 54.840 0.085 0.000 0.813 330 L CB 0.000 42.100 42.059 0.068 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502