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 3egc_1_D DATA FIRST_RESID 66 DATA SEQUENCE RSNVVGLIVS DIENVFFAEV ASGVESEARH KGYSVLLANT AEDIVREREA DATA SEQUENCE VGQFFERRVD GLILAPSEGE HDYLRTELPK TFPIVAVNRE LRIPGCGAVL DATA SEQUENCE SENVRGARTA VEYLIARGHT RIGAIVGSAG LMTSRERLKG FRAAMSAAGL DATA SEQUENCE PVRQEWIAAX XXXXXNGRDG AIKVLTGADR PTALLTSSHR ITEGAMQALN DATA SEQUENCE VLGLRYGPDV EIVSFDNLPW MAFLDPPLPV VEQPTRRIGQ EAMRMLIHMI DATA SEQUENCE EGTGNATEMR LQTRFVTH 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 66 R HA 0.000 nan 4.340 nan 0.000 0.208 66 R C 0.000 176.281 176.300 -0.032 0.000 0.893 66 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 66 R CB 0.000 30.304 30.300 0.007 0.000 0.687 67 S N 0.486 116.179 115.700 -0.011 0.000 2.501 67 S HA 0.129 4.599 4.470 -0.000 0.000 0.220 67 S C 0.473 175.030 174.600 -0.072 0.000 0.997 67 S CA 0.615 58.796 58.200 -0.031 0.000 0.919 67 S CB -0.383 62.814 63.200 -0.005 0.000 0.778 67 S HN 0.512 nan 8.310 nan 0.000 0.523 68 N N -0.214 118.421 118.700 -0.108 0.000 2.741 68 N HA -0.117 4.623 4.740 -0.000 0.000 0.250 68 N C -1.204 174.300 175.510 -0.010 0.000 1.115 68 N CA 0.782 53.649 53.050 -0.305 0.000 0.724 68 N CB -1.467 36.733 38.487 -0.478 0.000 1.090 68 N HN 0.377 nan 8.380 nan 0.000 0.558 69 V N 0.127 120.102 119.914 0.102 0.000 2.604 69 V HA 0.714 4.833 4.120 -0.000 0.000 0.305 69 V C 0.179 176.336 176.094 0.104 0.000 1.043 69 V CA -0.765 61.584 62.300 0.080 0.000 0.888 69 V CB 2.272 34.089 31.823 -0.009 0.000 0.995 69 V HN -0.116 nan 8.190 nan 0.000 0.429 70 V N 2.135 122.075 119.914 0.042 0.000 2.823 70 V HA 0.803 4.923 4.120 -0.000 0.000 0.312 70 V C 0.412 176.445 176.094 -0.102 0.000 1.072 70 V CA -0.384 61.912 62.300 -0.006 0.000 0.937 70 V CB 2.433 34.229 31.823 -0.044 0.000 1.013 70 V HN 0.995 nan 8.190 nan 0.000 0.430 71 G N 2.771 111.526 108.800 -0.075 0.000 2.332 71 G HA2 0.586 4.546 3.960 -0.000 0.000 0.310 71 G HA3 0.586 4.546 3.960 -0.000 0.000 0.310 71 G C -1.302 173.668 174.900 0.117 0.000 1.123 71 G CA -0.333 44.676 45.100 -0.153 0.000 0.873 71 G HN 0.571 nan 8.290 nan 0.000 0.460 72 L N 3.528 124.844 121.223 0.155 0.000 2.305 72 L HA 0.686 5.026 4.340 -0.000 0.000 0.284 72 L C -0.700 176.350 176.870 0.300 0.000 1.013 72 L CA -0.718 54.236 54.840 0.190 0.000 0.819 72 L CB 1.118 43.243 42.059 0.109 0.000 1.227 72 L HN 0.420 nan 8.230 nan 0.000 0.417 73 I N 6.021 126.729 120.570 0.230 0.000 2.410 73 I HA 0.475 4.645 4.170 -0.000 0.000 0.286 73 I C -0.840 175.324 176.117 0.078 0.000 1.009 73 I CA -0.730 60.665 61.300 0.159 0.000 1.111 73 I CB 1.869 39.947 38.000 0.131 0.000 1.262 73 I HN 0.302 nan 8.210 nan 0.000 0.443 74 V N 4.674 124.601 119.914 0.022 0.000 2.769 74 V HA 0.220 4.340 4.120 -0.000 0.000 0.312 74 V C 0.900 176.859 176.094 -0.224 0.000 1.061 74 V CA -0.239 62.010 62.300 -0.086 0.000 0.931 74 V CB 2.420 34.235 31.823 -0.012 0.000 1.010 74 V HN 0.901 nan 8.190 nan 0.000 0.433 75 S N 1.209 116.622 115.700 -0.479 0.000 2.461 75 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 75 S C 0.460 174.825 174.600 -0.391 0.000 1.005 75 S CA 0.743 58.699 58.200 -0.407 0.000 0.942 75 S CB 0.055 63.030 63.200 -0.374 0.000 0.776 75 S HN 0.790 nan 8.310 nan 0.000 0.514 76 D N -0.320 119.744 120.400 -0.560 0.000 2.634 76 D HA 0.248 4.888 4.640 -0.000 0.000 0.236 76 D C 0.072 176.410 176.300 0.063 0.000 1.323 76 D CA -0.442 53.466 54.000 -0.153 0.000 0.884 76 D CB 0.267 41.068 40.800 0.001 0.000 1.496 76 D HN 0.037 nan 8.370 nan 0.000 0.525 77 I N 2.260 122.865 120.570 0.059 0.000 2.530 77 I HA -0.132 4.038 4.170 -0.000 0.000 0.257 77 I C 1.609 177.825 176.117 0.165 0.000 1.179 77 I CA 1.629 63.012 61.300 0.139 0.000 1.440 77 I CB 0.133 38.187 38.000 0.091 0.000 1.087 77 I HN 0.357 nan 8.210 nan 0.000 0.440 78 E N -0.068 120.217 120.200 0.142 0.000 2.347 78 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 78 E C 0.663 177.382 176.600 0.199 0.000 1.008 78 E CA 0.046 56.530 56.400 0.140 0.000 0.852 78 E CB -0.269 29.492 29.700 0.102 0.000 0.783 78 E HN 0.375 nan 8.360 nan 0.000 0.505 79 N N 0.970 119.846 118.700 0.292 0.000 2.422 79 N HA -0.028 4.711 4.740 -0.000 0.000 0.264 79 N C 0.715 176.435 175.510 0.349 0.000 1.063 79 N CA 0.030 53.312 53.050 0.386 0.000 0.959 79 N CB 1.735 40.532 38.487 0.518 0.000 1.087 79 N HN -0.133 nan 8.380 nan 0.000 0.483 80 V N 5.194 125.264 119.914 0.260 0.000 2.688 80 V HA -0.203 3.917 4.120 -0.000 0.000 0.256 80 V C 1.773 177.905 176.094 0.064 0.000 1.084 80 V CA 1.504 63.871 62.300 0.111 0.000 1.103 80 V CB -0.997 30.829 31.823 0.004 0.000 0.688 80 V HN 0.693 nan 8.190 nan 0.000 0.480 81 F N 0.538 120.467 119.950 -0.035 0.000 2.069 81 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 81 F C 1.876 177.544 175.800 -0.219 0.000 1.113 81 F CA 2.303 60.191 58.000 -0.186 0.000 1.214 81 F CB -0.495 38.310 39.000 -0.325 0.000 0.978 81 F HN 0.247 nan 8.300 nan 0.000 0.474 82 F N 0.660 120.729 119.950 0.199 0.000 2.186 82 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 82 F C 2.619 178.407 175.800 -0.021 0.000 1.090 82 F CA 1.067 59.112 58.000 0.077 0.000 1.307 82 F CB -1.586 37.536 39.000 0.203 0.000 1.019 82 F HN 0.091 nan 8.300 nan 0.000 0.489 83 A N 0.100 123.015 122.820 0.157 0.000 1.917 83 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 83 A C 2.131 179.712 177.584 -0.006 0.000 1.182 83 A CA 2.078 54.162 52.037 0.079 0.000 0.633 83 A CB -0.828 18.219 19.000 0.078 0.000 0.819 83 A HN 0.456 nan 8.150 nan 0.000 0.448 84 E N -0.670 119.479 120.200 -0.084 0.000 2.107 84 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 84 E C 1.959 178.461 176.600 -0.164 0.000 0.982 84 E CA 1.003 57.324 56.400 -0.131 0.000 0.809 84 E CB -0.178 29.416 29.700 -0.176 0.000 0.756 84 E HN 0.400 nan 8.360 nan 0.000 0.459 85 V N 1.309 121.077 119.914 -0.243 0.000 2.358 85 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 85 V C 2.305 178.362 176.094 -0.062 0.000 1.047 85 V CA 1.840 64.023 62.300 -0.194 0.000 1.035 85 V CB -0.606 31.078 31.823 -0.231 0.000 0.658 85 V HN 0.318 nan 8.190 nan 0.000 0.452 86 A N -0.672 122.144 122.820 -0.007 0.000 1.933 86 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 86 A C 2.561 180.148 177.584 0.004 0.000 1.175 86 A CA 2.203 54.256 52.037 0.026 0.000 0.628 86 A CB -0.786 18.250 19.000 0.059 0.000 0.814 86 A HN 0.499 nan 8.150 nan 0.000 0.444 87 S N -0.508 115.185 115.700 -0.012 0.000 2.359 87 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 87 S C 2.073 176.660 174.600 -0.022 0.000 1.035 87 S CA 1.969 60.160 58.200 -0.015 0.000 1.018 87 S CB -0.764 62.420 63.200 -0.025 0.000 0.876 87 S HN 0.693 nan 8.310 nan 0.000 0.448 88 G N 0.757 109.534 108.800 -0.039 0.000 2.418 88 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 88 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 88 G C 1.516 176.401 174.900 -0.025 0.000 1.158 88 G CA 1.047 46.124 45.100 -0.038 0.000 0.771 88 G HN 0.474 nan 8.290 nan 0.000 0.545 89 V N 0.837 120.738 119.914 -0.022 0.000 2.282 89 V HA -0.203 3.917 4.120 -0.000 0.000 0.249 89 V C 2.725 178.815 176.094 -0.008 0.000 1.057 89 V CA 2.231 64.521 62.300 -0.017 0.000 1.032 89 V CB -0.325 31.496 31.823 -0.004 0.000 0.645 89 V HN 0.447 nan 8.190 nan 0.000 0.447 90 E N -0.178 120.024 120.200 0.003 0.000 2.106 90 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 90 E C 2.469 179.081 176.600 0.021 0.000 0.984 90 E CA 1.473 57.881 56.400 0.014 0.000 0.806 90 E CB -0.079 29.631 29.700 0.017 0.000 0.750 90 E HN 0.541 nan 8.360 nan 0.000 0.458 91 S N 0.271 115.978 115.700 0.012 0.000 2.387 91 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 91 S C 1.870 176.494 174.600 0.041 0.000 1.026 91 S CA 1.498 59.708 58.200 0.017 0.000 0.972 91 S CB -0.125 63.071 63.200 -0.005 0.000 0.814 91 S HN 0.226 nan 8.310 nan 0.000 0.477 92 E N 1.293 121.510 120.200 0.028 0.000 2.106 92 E HA 0.087 4.437 4.350 -0.000 0.000 0.192 92 E C 1.961 178.603 176.600 0.071 0.000 0.984 92 E CA 1.329 57.761 56.400 0.054 0.000 0.806 92 E CB -0.643 29.061 29.700 0.007 0.000 0.750 92 E HN 0.505 nan 8.360 nan 0.000 0.458 93 A N 0.917 123.758 122.820 0.036 0.000 1.858 93 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 93 A C 2.307 179.969 177.584 0.130 0.000 1.190 93 A CA 1.819 53.894 52.037 0.063 0.000 0.617 93 A CB -0.691 18.335 19.000 0.045 0.000 0.827 93 A HN 0.272 nan 8.150 nan 0.000 0.443 94 R N -1.064 119.494 120.500 0.097 0.000 2.096 94 R HA -0.244 4.096 4.340 -0.000 0.000 0.240 94 R C 2.260 178.628 176.300 0.113 0.000 1.139 94 R CA 1.998 58.150 56.100 0.087 0.000 0.952 94 R CB -0.612 29.728 30.300 0.067 0.000 0.854 94 R HN 0.836 nan 8.270 nan 0.000 0.436 95 H N -0.044 119.042 119.070 0.028 0.000 2.422 95 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 95 H C 0.539 175.889 175.328 0.037 0.000 1.098 95 H CA 1.354 57.415 56.048 0.022 0.000 1.315 95 H CB 0.352 30.120 29.762 0.010 0.000 1.382 95 H HN 0.097 nan 8.280 nan 0.000 0.523 96 K N -0.385 119.986 120.400 -0.048 0.000 2.372 96 K HA 0.121 4.441 4.320 -0.000 0.000 0.200 96 K C 0.914 177.536 176.600 0.037 0.000 1.022 96 K CA 0.573 56.817 56.287 -0.071 0.000 1.125 96 K CB 0.947 33.483 32.500 0.060 0.000 0.855 96 K HN 0.483 nan 8.250 nan 0.000 0.524 97 G N 1.631 110.445 108.800 0.023 0.000 2.160 97 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 97 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 97 G C -0.505 174.325 174.900 -0.116 0.000 1.022 97 G CA 0.053 45.121 45.100 -0.054 0.000 0.741 97 G HN 0.244 nan 8.290 nan 0.000 0.508 98 Y N 0.378 120.652 120.300 -0.044 0.000 2.419 98 Y HA 0.696 5.246 4.550 -0.000 0.000 0.328 98 Y C 0.930 176.810 175.900 -0.035 0.000 1.162 98 Y CA -0.516 57.559 58.100 -0.041 0.000 1.174 98 Y CB 1.920 40.352 38.460 -0.046 0.000 1.228 98 Y HN 0.131 nan 8.280 nan 0.000 0.473 99 S N 0.723 116.491 115.700 0.113 0.000 2.687 99 S HA 0.690 5.160 4.470 -0.000 0.000 0.283 99 S C -1.080 173.547 174.600 0.044 0.000 1.170 99 S CA -0.756 57.475 58.200 0.051 0.000 1.008 99 S CB 1.294 64.496 63.200 0.004 0.000 1.026 99 S HN 0.319 nan 8.310 nan 0.000 0.541 100 V N 2.964 122.881 119.914 0.006 0.000 2.407 100 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 100 V C -0.470 175.586 176.094 -0.064 0.000 1.018 100 V CA -0.546 61.739 62.300 -0.025 0.000 0.842 100 V CB 1.121 32.945 31.823 0.001 0.000 0.996 100 V HN 0.688 nan 8.190 nan 0.000 0.426 101 L N 5.073 126.192 121.223 -0.173 0.000 2.326 101 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 101 L C -0.448 176.364 176.870 -0.096 0.000 1.092 101 L CA -0.441 54.248 54.840 -0.253 0.000 0.810 101 L CB 1.537 43.178 42.059 -0.697 0.000 1.153 101 L HN 0.501 nan 8.230 nan 0.000 0.439 102 L N 3.897 125.192 121.223 0.119 0.000 2.341 102 L HA 0.816 5.156 4.340 -0.000 0.000 0.278 102 L C -0.569 176.527 176.870 0.375 0.000 1.005 102 L CA -0.030 54.949 54.840 0.232 0.000 0.818 102 L CB 1.594 43.731 42.059 0.131 0.000 1.259 102 L HN 0.617 nan 8.230 nan 0.000 0.418 103 A N 3.761 126.782 122.820 0.336 0.000 2.414 103 A HA 0.750 5.070 4.320 -0.000 0.000 0.306 103 A C -1.384 176.239 177.584 0.065 0.000 1.054 103 A CA -0.664 51.458 52.037 0.142 0.000 0.724 103 A CB 1.296 20.244 19.000 -0.086 0.000 1.267 103 A HN 0.724 nan 8.150 nan 0.000 0.418 104 N N 0.190 118.902 118.700 0.021 0.000 2.354 104 N HA 0.458 5.197 4.740 -0.000 0.000 0.287 104 N C 0.497 175.988 175.510 -0.030 0.000 1.016 104 N CA 0.232 53.280 53.050 -0.004 0.000 0.871 104 N CB 1.809 40.303 38.487 0.012 0.000 1.299 104 N HN 0.564 nan 8.380 nan 0.000 0.482 105 T N 0.736 115.259 114.554 -0.052 0.000 3.023 105 T HA 0.291 4.641 4.350 -0.000 0.000 0.253 105 T C 0.872 175.543 174.700 -0.048 0.000 1.038 105 T CA 0.327 62.395 62.100 -0.052 0.000 0.962 105 T CB -0.262 68.575 68.868 -0.052 0.000 1.018 105 T HN 0.857 nan 8.240 nan 0.000 0.521 106 A N 2.280 125.069 122.820 -0.052 0.000 2.640 106 A HA -0.200 4.120 4.320 -0.000 0.000 0.300 106 A C 0.909 178.470 177.584 -0.039 0.000 1.499 106 A CA 1.100 53.114 52.037 -0.039 0.000 0.759 106 A CB -2.235 16.753 19.000 -0.020 0.000 1.048 106 A HN 0.634 nan 8.150 nan 0.000 0.450 107 E N -1.867 118.300 120.200 -0.055 0.000 2.971 107 E HA -0.246 4.103 4.350 -0.000 0.000 0.278 107 E C -0.204 176.381 176.600 -0.025 0.000 1.009 107 E CA 1.518 57.896 56.400 -0.037 0.000 0.862 107 E CB -1.477 28.209 29.700 -0.023 0.000 1.436 107 E HN 1.012 nan 8.360 nan 0.000 0.434 108 D N 0.319 120.700 120.400 -0.032 0.000 2.359 108 D HA 0.219 4.859 4.640 -0.000 0.000 0.230 108 D C 1.010 177.286 176.300 -0.041 0.000 1.118 108 D CA -0.444 53.534 54.000 -0.036 0.000 0.844 108 D CB 0.600 41.375 40.800 -0.041 0.000 1.059 108 D HN -0.032 nan 8.370 nan 0.000 0.493 109 I N 4.312 124.855 120.570 -0.045 0.000 2.335 109 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 109 I C 1.823 177.871 176.117 -0.114 0.000 1.129 109 I CA 1.159 62.420 61.300 -0.064 0.000 1.402 109 I CB 0.239 38.182 38.000 -0.094 0.000 1.069 109 I HN 0.370 nan 8.210 nan 0.000 0.424 110 V N 0.480 120.328 119.914 -0.111 0.000 2.427 110 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 110 V C 2.571 178.591 176.094 -0.122 0.000 1.051 110 V CA 1.903 64.124 62.300 -0.132 0.000 1.048 110 V CB -0.752 31.012 31.823 -0.099 0.000 0.666 110 V HN 0.383 nan 8.190 nan 0.000 0.456 111 R N -0.202 120.243 120.500 -0.091 0.000 2.090 111 R HA -0.132 4.208 4.340 -0.000 0.000 0.228 111 R C 2.365 178.609 176.300 -0.093 0.000 1.110 111 R CA 1.347 57.395 56.100 -0.087 0.000 0.973 111 R CB -0.270 29.990 30.300 -0.068 0.000 0.869 111 R HN 0.639 nan 8.270 nan 0.000 0.440 112 E N 1.368 121.529 120.200 -0.066 0.000 2.038 112 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 112 E C 2.114 178.695 176.600 -0.032 0.000 1.000 112 E CA 1.394 57.783 56.400 -0.017 0.000 0.803 112 E CB 0.003 29.747 29.700 0.074 0.000 0.750 112 E HN 0.165 nan 8.360 nan 0.000 0.448 113 R N 0.447 120.855 120.500 -0.152 0.000 2.091 113 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 113 R C 2.154 178.344 176.300 -0.183 0.000 1.136 113 R CA 2.017 57.916 56.100 -0.336 0.000 0.959 113 R CB -0.075 29.804 30.300 -0.702 0.000 0.856 113 R HN 0.271 nan 8.270 nan 0.000 0.437 114 E N -0.409 119.696 120.200 -0.158 0.000 2.153 114 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 114 E C 1.864 178.380 176.600 -0.141 0.000 0.988 114 E CA 1.129 57.456 56.400 -0.123 0.000 0.811 114 E CB -0.050 29.585 29.700 -0.109 0.000 0.746 114 E HN 0.491 nan 8.360 nan 0.000 0.466 115 A N 0.798 123.502 122.820 -0.194 0.000 1.898 115 A HA -0.084 4.235 4.320 -0.000 0.000 0.214 115 A C 2.487 179.850 177.584 -0.369 0.000 1.183 115 A CA 0.723 52.519 52.037 -0.402 0.000 0.622 115 A CB -0.541 18.194 19.000 -0.442 0.000 0.824 115 A HN 0.096 nan 8.150 nan 0.000 0.444 116 V N 0.181 120.039 119.914 -0.094 0.000 2.282 116 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 116 V C 2.767 178.940 176.094 0.133 0.000 1.057 116 V CA 2.218 64.580 62.300 0.104 0.000 1.032 116 V CB -1.444 30.525 31.823 0.243 0.000 0.645 116 V HN 0.608 nan 8.190 nan 0.000 0.447 117 G N -1.764 107.077 108.800 0.067 0.000 2.394 117 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 117 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 117 G C 1.524 176.500 174.900 0.126 0.000 1.165 117 G CA 0.809 45.968 45.100 0.098 0.000 0.784 117 G HN 0.522 nan 8.290 nan 0.000 0.535 118 Q N -0.824 119.008 119.800 0.053 0.000 2.061 118 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 118 Q C 2.282 178.439 176.000 0.262 0.000 0.984 118 Q CA 1.282 57.139 55.803 0.088 0.000 0.846 118 Q CB -0.220 28.508 28.738 -0.018 0.000 0.902 118 Q HN 0.393 nan 8.270 nan 0.000 0.421 119 F N -0.171 119.843 119.950 0.107 0.000 2.146 119 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 119 F C 2.120 177.996 175.800 0.127 0.000 1.096 119 F CA 0.497 58.573 58.000 0.127 0.000 1.275 119 F CB -1.259 37.846 39.000 0.175 0.000 1.008 119 F HN 0.159 nan 8.300 nan 0.000 0.480 120 F N 1.851 121.882 119.950 0.134 0.000 2.095 120 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 120 F C 2.307 178.075 175.800 -0.052 0.000 1.104 120 F CA 2.111 60.039 58.000 -0.120 0.000 1.232 120 F CB -0.604 38.224 39.000 -0.287 0.000 0.987 120 F HN 0.169 nan 8.300 nan 0.000 0.475 121 E N -0.371 119.817 120.200 -0.019 0.000 2.204 121 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 121 E C 1.935 178.467 176.600 -0.114 0.000 0.989 121 E CA 1.154 57.482 56.400 -0.119 0.000 0.824 121 E CB -0.614 29.088 29.700 0.004 0.000 0.756 121 E HN 0.364 nan 8.360 nan 0.000 0.477 122 R N 0.660 121.147 120.500 -0.022 0.000 2.339 122 R HA 0.116 4.456 4.340 -0.000 0.000 0.199 122 R C -0.108 176.156 176.300 -0.061 0.000 1.018 122 R CA 0.034 56.127 56.100 -0.011 0.000 1.036 122 R CB -0.093 30.243 30.300 0.059 0.000 0.899 122 R HN 0.009 nan 8.270 nan 0.000 0.473 123 R N 0.485 120.891 120.500 -0.157 0.000 3.158 123 R HA -0.124 4.216 4.340 -0.000 0.000 0.244 123 R C 0.091 176.396 176.300 0.008 0.000 0.900 123 R CA 0.770 56.779 56.100 -0.152 0.000 0.618 123 R CB -2.626 27.576 30.300 -0.163 0.000 1.061 123 R HN 0.231 nan 8.270 nan 0.000 0.471 124 V N -1.849 118.117 119.914 0.088 0.000 2.901 124 V HA 0.009 4.129 4.120 -0.000 0.000 0.307 124 V C 1.631 177.893 176.094 0.279 0.000 1.084 124 V CA 0.077 62.465 62.300 0.147 0.000 1.184 124 V CB 0.904 32.815 31.823 0.147 0.000 0.941 124 V HN 0.180 nan 8.190 nan 0.000 0.493 125 D N 2.716 123.231 120.400 0.191 0.000 2.219 125 D HA 0.211 4.851 4.640 -0.000 0.000 0.205 125 D C 0.797 177.124 176.300 0.044 0.000 0.970 125 D CA 1.860 55.964 54.000 0.173 0.000 0.851 125 D CB 0.332 41.241 40.800 0.182 0.000 0.943 125 D HN 1.036 nan 8.370 nan 0.000 0.488 126 G N -0.981 107.789 108.800 -0.050 0.000 2.495 126 G HA2 0.530 4.490 3.960 -0.000 0.000 0.294 126 G HA3 0.530 4.490 3.960 -0.000 0.000 0.294 126 G C -1.905 172.892 174.900 -0.172 0.000 1.397 126 G CA -0.762 44.093 45.100 -0.409 0.000 0.790 126 G HN 0.020 nan 8.290 nan 0.000 0.486 127 L N 0.402 121.499 121.223 -0.210 0.000 2.386 127 L HA 0.571 4.911 4.340 -0.000 0.000 0.271 127 L C -0.564 176.303 176.870 -0.005 0.000 0.993 127 L CA -0.820 54.037 54.840 0.029 0.000 0.819 127 L CB 2.264 44.433 42.059 0.183 0.000 1.294 127 L HN 0.350 nan 8.230 nan 0.000 0.414 128 I N 4.176 124.771 120.570 0.040 0.000 2.321 128 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 128 I C -0.797 175.372 176.117 0.086 0.000 0.998 128 I CA -0.556 60.767 61.300 0.038 0.000 1.227 128 I CB 1.850 39.865 38.000 0.025 0.000 1.368 128 I HN 0.297 nan 8.210 nan 0.000 0.466 129 L N 7.445 128.709 121.223 0.068 0.000 2.319 129 L HA 0.625 4.964 4.340 -0.000 0.000 0.281 129 L C -0.058 176.855 176.870 0.072 0.000 1.005 129 L CA -0.300 54.585 54.840 0.075 0.000 0.828 129 L CB 1.391 43.482 42.059 0.054 0.000 1.227 129 L HN 0.628 nan 8.230 nan 0.000 0.415 130 A N 7.325 130.202 122.820 0.094 0.000 2.506 130 A HA 0.678 4.998 4.320 -0.000 0.000 0.320 130 A C -2.452 175.160 177.584 0.046 0.000 1.424 130 A CA -1.342 50.769 52.037 0.124 0.000 1.044 130 A CB -0.704 18.406 19.000 0.185 0.000 1.140 130 A HN 0.587 nan 8.150 nan 0.000 0.538 131 P HA 0.174 nan 4.420 nan 0.000 0.271 131 P C 0.062 177.421 177.300 0.099 0.000 1.216 131 P CA 0.225 63.343 63.100 0.030 0.000 0.771 131 P CB 0.991 32.563 31.700 -0.212 0.000 0.864 132 S N 1.216 117.017 115.700 0.169 0.000 2.617 132 S HA 0.114 4.583 4.470 -0.000 0.000 0.269 132 S C 0.149 174.853 174.600 0.173 0.000 1.292 132 S CA -0.637 57.629 58.200 0.109 0.000 1.010 132 S CB 0.252 63.492 63.200 0.066 0.000 0.944 132 S HN 0.465 nan 8.310 nan 0.000 0.536 133 E N 0.406 120.663 120.200 0.096 0.000 2.366 133 E HA 0.414 4.764 4.350 -0.000 0.000 0.266 133 E C 0.319 176.940 176.600 0.034 0.000 1.015 133 E CA 0.067 56.520 56.400 0.089 0.000 0.906 133 E CB 0.029 29.754 29.700 0.041 0.000 0.979 133 E HN 0.769 nan 8.360 nan 0.000 0.443 134 G N 3.410 112.216 108.800 0.011 0.000 2.356 134 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.288 134 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.288 134 G C -1.326 173.451 174.900 -0.205 0.000 1.302 134 G CA -0.892 44.147 45.100 -0.102 0.000 0.887 134 G HN 0.571 nan 8.290 nan 0.000 0.521 135 E N -0.883 119.205 120.200 -0.187 0.000 2.338 135 E HA 0.449 4.799 4.350 -0.000 0.000 0.272 135 E C 0.038 176.499 176.600 -0.232 0.000 1.029 135 E CA -0.242 56.086 56.400 -0.120 0.000 0.872 135 E CB 0.445 30.130 29.700 -0.025 0.000 1.015 135 E HN 0.562 nan 8.360 nan 0.000 0.417 136 H N 1.865 120.969 119.070 0.057 0.000 2.784 136 H HA 0.139 4.695 4.556 -0.000 0.000 0.273 136 H C 1.240 176.450 175.328 -0.198 0.000 1.112 136 H CA 0.776 56.788 56.048 -0.061 0.000 1.162 136 H CB 0.739 30.446 29.762 -0.092 0.000 1.586 136 H HN 0.755 nan 8.280 nan 0.000 0.548 137 D N 0.855 121.267 120.400 0.021 0.000 2.158 137 D HA -0.283 4.356 4.640 -0.000 0.000 0.197 137 D C 1.784 178.068 176.300 -0.027 0.000 0.995 137 D CA 1.619 55.616 54.000 -0.005 0.000 0.846 137 D CB -1.028 39.790 40.800 0.030 0.000 0.941 137 D HN 0.690 nan 8.370 nan 0.000 0.456 138 Y N -0.043 120.257 120.300 0.001 0.000 2.283 138 Y HA -0.085 4.465 4.550 -0.000 0.000 0.285 138 Y C 2.030 177.926 175.900 -0.008 0.000 1.176 138 Y CA 1.176 59.268 58.100 -0.013 0.000 1.229 138 Y CB -0.526 37.917 38.460 -0.027 0.000 0.975 138 Y HN 0.256 nan 8.280 nan 0.000 0.537 139 L N 0.557 121.378 121.223 -0.671 0.000 2.156 139 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 139 L C 2.777 179.539 176.870 -0.181 0.000 1.095 139 L CA 1.646 56.203 54.840 -0.472 0.000 0.770 139 L CB -0.356 41.423 42.059 -0.467 0.000 0.914 139 L HN 0.313 nan 8.230 nan 0.000 0.439 140 R N -0.369 120.051 120.500 -0.134 0.000 2.246 140 R HA -0.044 4.296 4.340 -0.000 0.000 0.199 140 R C 1.744 178.019 176.300 -0.042 0.000 0.984 140 R CA 1.364 57.423 56.100 -0.067 0.000 1.015 140 R CB -0.245 30.027 30.300 -0.048 0.000 0.930 140 R HN 0.276 nan 8.270 nan 0.000 0.475 141 T N -3.800 110.737 114.554 -0.029 0.000 2.990 141 T HA 0.225 4.575 4.350 -0.000 0.000 0.250 141 T C 1.034 175.723 174.700 -0.018 0.000 1.041 141 T CA -0.059 62.034 62.100 -0.011 0.000 1.010 141 T CB 0.404 69.278 68.868 0.011 0.000 1.003 141 T HN 0.223 nan 8.240 nan 0.000 0.499 142 E N 0.327 120.512 120.200 -0.026 0.000 2.498 142 E HA 0.479 4.829 4.350 -0.000 0.000 0.203 142 E C -0.422 176.063 176.600 -0.192 0.000 1.013 142 E CA -0.064 56.306 56.400 -0.051 0.000 0.927 142 E CB 0.497 30.215 29.700 0.030 0.000 1.012 142 E HN 0.512 nan 8.360 nan 0.000 0.482 143 L N 0.727 121.827 121.223 -0.206 0.000 2.388 143 L HA 0.532 4.872 4.340 -0.000 0.000 0.264 143 L C -2.336 174.425 176.870 -0.181 0.000 0.998 143 L CA -2.522 52.097 54.840 -0.369 0.000 0.817 143 L CB 1.745 43.618 42.059 -0.310 0.000 1.338 143 L HN -0.148 nan 8.230 nan 0.000 0.414 144 P HA 0.078 nan 4.420 nan 0.000 0.269 144 P C -0.039 177.300 177.300 0.065 0.000 1.215 144 P CA -0.422 62.687 63.100 0.014 0.000 0.780 144 P CB 0.770 32.539 31.700 0.115 0.000 0.898 145 K N 0.683 121.119 120.400 0.059 0.000 2.362 145 K HA -0.080 4.239 4.320 -0.000 0.000 0.200 145 K C 1.174 177.822 176.600 0.080 0.000 1.046 145 K CA 1.472 57.792 56.287 0.056 0.000 0.952 145 K CB -0.185 32.338 32.500 0.037 0.000 0.753 145 K HN 0.622 nan 8.250 nan 0.000 0.466 146 T N -2.100 112.524 114.554 0.117 0.000 3.107 146 T HA 0.034 4.384 4.350 -0.000 0.000 0.249 146 T C 0.375 175.184 174.700 0.182 0.000 1.096 146 T CA -0.460 61.715 62.100 0.124 0.000 1.012 146 T CB -0.277 68.666 68.868 0.125 0.000 0.977 146 T HN 0.107 nan 8.240 nan 0.000 0.527 147 F N 4.884 124.873 119.950 0.065 0.000 2.438 147 F HA 0.407 4.934 4.527 -0.000 0.000 0.360 147 F C -2.287 173.546 175.800 0.055 0.000 1.118 147 F CA -2.861 55.197 58.000 0.096 0.000 1.164 147 F CB 0.897 39.968 39.000 0.118 0.000 1.131 147 F HN -0.019 nan 8.300 nan 0.000 0.527 148 P HA 0.302 nan 4.420 nan 0.000 0.281 148 P C -0.910 176.145 177.300 -0.409 0.000 1.252 148 P CA 0.076 62.993 63.100 -0.304 0.000 0.778 148 P CB 1.339 32.905 31.700 -0.224 0.000 0.895 149 I N 2.889 123.337 120.570 -0.204 0.000 2.533 149 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 149 I C -0.155 175.912 176.117 -0.084 0.000 1.056 149 I CA -1.209 60.008 61.300 -0.138 0.000 1.057 149 I CB 2.582 40.547 38.000 -0.059 0.000 1.240 149 I HN 0.105 nan 8.210 nan 0.000 0.423 150 V N 4.928 124.803 119.914 -0.065 0.000 2.540 150 V HA 0.907 5.027 4.120 -0.000 0.000 0.302 150 V C -0.265 175.820 176.094 -0.015 0.000 1.035 150 V CA -0.164 62.113 62.300 -0.038 0.000 0.873 150 V CB 1.598 33.400 31.823 -0.035 0.000 0.992 150 V HN 0.814 nan 8.190 nan 0.000 0.428 151 A N 5.612 128.424 122.820 -0.013 0.000 2.303 151 A HA 0.885 5.205 4.320 -0.000 0.000 0.317 151 A C -0.096 177.508 177.584 0.034 0.000 1.149 151 A CA -0.046 51.991 52.037 -0.000 0.000 0.822 151 A CB 1.451 20.428 19.000 -0.037 0.000 1.131 151 A HN 2.156 nan 8.150 nan 0.000 0.493 152 V N 0.885 120.846 119.914 0.078 0.000 2.715 152 V HA 0.663 4.783 4.120 -0.000 0.000 0.310 152 V C 0.641 176.840 176.094 0.175 0.000 1.054 152 V CA -0.020 62.354 62.300 0.123 0.000 0.928 152 V CB 1.191 33.102 31.823 0.148 0.000 1.007 152 V HN 1.289 nan 8.190 nan 0.000 0.437 153 N N 1.852 120.659 118.700 0.178 0.000 1.678 153 N HA -0.224 4.516 4.740 -0.000 0.000 0.212 153 N C 0.248 175.809 175.510 0.085 0.000 1.147 153 N CA 1.688 54.849 53.050 0.185 0.000 4.069 153 N CB -0.537 38.140 38.487 0.317 0.000 0.680 153 N HN 0.867 nan 8.380 nan 0.000 0.280 154 R N 1.932 122.479 120.500 0.078 0.000 2.534 154 R HA 0.304 4.644 4.340 -0.000 0.000 0.301 154 R C -0.680 175.618 176.300 -0.005 0.000 0.961 154 R CA -0.497 55.618 56.100 0.026 0.000 0.871 154 R CB 1.750 32.063 30.300 0.023 0.000 1.170 154 R HN 0.335 nan 8.270 nan 0.000 0.446 155 E N 3.033 123.224 120.200 -0.015 0.000 2.392 155 E HA 0.013 4.363 4.350 -0.000 0.000 0.259 155 E C -0.201 176.354 176.600 -0.075 0.000 1.108 155 E CA -0.549 55.832 56.400 -0.032 0.000 0.916 155 E CB 0.645 30.335 29.700 -0.016 0.000 0.989 155 E HN 0.219 nan 8.360 nan 0.000 0.432 156 L N 1.415 122.584 121.223 -0.089 0.000 2.221 156 L HA 0.158 4.498 4.340 -0.000 0.000 0.202 156 L C 1.018 177.853 176.870 -0.058 0.000 1.074 156 L CA 0.887 55.651 54.840 -0.126 0.000 0.795 156 L CB -1.270 40.705 42.059 -0.139 0.000 0.960 156 L HN 0.817 nan 8.230 nan 0.000 0.458 157 R N -0.440 120.037 120.500 -0.038 0.000 3.281 157 R HA -0.097 4.243 4.340 -0.000 0.000 0.271 157 R C -0.822 175.467 176.300 -0.017 0.000 1.099 157 R CA 0.138 56.228 56.100 -0.017 0.000 0.732 157 R CB -1.486 28.812 30.300 -0.004 0.000 1.269 157 R HN 0.089 nan 8.270 nan 0.000 0.412 158 I N 0.527 121.081 120.570 -0.027 0.000 2.499 158 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 158 I C -2.076 174.027 176.117 -0.023 0.000 1.048 158 I CA -2.374 58.910 61.300 -0.027 0.000 1.062 158 I CB 1.968 39.941 38.000 -0.045 0.000 1.238 158 I HN -0.190 nan 8.210 nan 0.000 0.426 159 P HA 0.123 nan 4.420 nan 0.000 0.264 159 P C 0.913 178.206 177.300 -0.012 0.000 1.183 159 P CA 0.950 64.043 63.100 -0.011 0.000 0.763 159 P CB 0.589 32.285 31.700 -0.007 0.000 0.807 160 G N 1.357 110.151 108.800 -0.011 0.000 2.253 160 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.251 160 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.251 160 G C 0.187 175.076 174.900 -0.019 0.000 0.998 160 G CA -0.033 45.060 45.100 -0.011 0.000 0.621 160 G HN 0.668 nan 8.290 nan 0.000 0.524 161 C N 2.300 121.585 119.300 -0.025 0.000 2.415 161 C HA 0.685 5.145 4.460 -0.000 0.000 0.369 161 C C 1.500 176.473 174.990 -0.028 0.000 1.279 161 C CA -0.150 58.848 59.018 -0.034 0.000 1.886 161 C CB 0.260 27.973 27.740 -0.044 0.000 2.468 161 C HN 0.799 nan 8.230 nan 0.000 0.553 162 G N 1.803 110.586 108.800 -0.029 0.000 2.599 162 G HA2 0.598 4.558 3.960 -0.000 0.000 0.264 162 G HA3 0.598 4.558 3.960 -0.000 0.000 0.264 162 G C -0.637 174.254 174.900 -0.016 0.000 1.200 162 G CA -0.065 45.024 45.100 -0.019 0.000 0.896 162 G HN 1.257 nan 8.290 nan 0.000 0.536 163 A N -0.642 122.175 122.820 -0.005 0.000 2.459 163 A HA 0.607 4.927 4.320 -0.000 0.000 0.296 163 A C -1.133 176.460 177.584 0.015 0.000 1.039 163 A CA -0.432 51.607 52.037 0.003 0.000 0.698 163 A CB 1.945 20.945 19.000 0.001 0.000 1.261 163 A HN 1.064 nan 8.150 nan 0.000 0.405 164 V N 3.592 123.522 119.914 0.026 0.000 2.378 164 V HA 0.607 4.726 4.120 -0.000 0.000 0.288 164 V C -0.328 175.800 176.094 0.056 0.000 1.016 164 V CA -0.155 62.166 62.300 0.035 0.000 0.840 164 V CB 0.758 32.600 31.823 0.031 0.000 0.994 164 V HN 0.774 nan 8.190 nan 0.000 0.431 165 L N 2.569 123.826 121.223 0.056 0.000 2.327 165 L HA 0.669 5.009 4.340 -0.000 0.000 0.258 165 L C 0.102 177.019 176.870 0.078 0.000 1.024 165 L CA -0.574 54.308 54.840 0.070 0.000 0.825 165 L CB 2.432 44.519 42.059 0.048 0.000 1.386 165 L HN 0.470 nan 8.230 nan 0.000 0.417 166 S N -0.300 115.459 115.700 0.098 0.000 2.672 166 S HA 0.161 4.631 4.470 -0.000 0.000 0.276 166 S C -0.183 174.478 174.600 0.101 0.000 1.207 166 S CA -0.655 57.613 58.200 0.114 0.000 1.002 166 S CB 1.046 64.349 63.200 0.172 0.000 0.998 166 S HN 0.657 nan 8.310 nan 0.000 0.542 167 E N 1.824 122.086 120.200 0.104 0.000 1.972 167 E HA 0.127 4.477 4.350 -0.000 0.000 0.292 167 E C -0.010 176.680 176.600 0.150 0.000 1.193 167 E CA -0.288 56.168 56.400 0.094 0.000 1.228 167 E CB -0.252 29.485 29.700 0.062 0.000 1.167 167 E HN 0.368 nan 8.360 nan 0.000 0.479 168 N N 1.640 120.435 118.700 0.158 0.000 2.135 168 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 168 N C 1.750 177.399 175.510 0.232 0.000 1.027 168 N CA 1.163 54.354 53.050 0.234 0.000 0.849 168 N CB -0.165 38.348 38.487 0.044 0.000 1.002 168 N HN 0.237 nan 8.380 nan 0.000 0.425 169 V N 2.056 122.043 119.914 0.123 0.000 2.220 169 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 169 V C 2.632 178.788 176.094 0.104 0.000 1.056 169 V CA 1.878 64.239 62.300 0.103 0.000 1.016 169 V CB -0.655 31.204 31.823 0.060 0.000 0.639 169 V HN 0.307 nan 8.190 nan 0.000 0.446 170 R N 0.251 120.796 120.500 0.074 0.000 2.094 170 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 170 R C 2.431 178.738 176.300 0.012 0.000 1.137 170 R CA 2.067 58.188 56.100 0.035 0.000 0.943 170 R CB -1.000 29.314 30.300 0.022 0.000 0.850 170 R HN 0.571 nan 8.270 nan 0.000 0.433 171 G N -0.093 108.729 108.800 0.036 0.000 2.491 171 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 171 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 171 G C 1.525 176.365 174.900 -0.101 0.000 1.180 171 G CA 1.067 46.112 45.100 -0.091 0.000 0.774 171 G HN 0.531 nan 8.290 nan 0.000 0.562 172 A N 0.532 123.459 122.820 0.179 0.000 1.883 172 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 172 A C 2.344 179.982 177.584 0.090 0.000 1.186 172 A CA 1.981 54.166 52.037 0.248 0.000 0.624 172 A CB -0.548 18.688 19.000 0.394 0.000 0.822 172 A HN 0.376 nan 8.150 nan 0.000 0.444 173 R N -0.882 119.652 120.500 0.056 0.000 2.096 173 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 173 R C 2.212 178.461 176.300 -0.084 0.000 1.139 173 R CA 2.170 58.272 56.100 0.003 0.000 0.952 173 R CB -0.657 29.642 30.300 -0.001 0.000 0.854 173 R HN 0.523 nan 8.270 nan 0.000 0.436 174 T N 0.554 115.007 114.554 -0.168 0.000 2.652 174 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 174 T C 1.817 176.164 174.700 -0.589 0.000 1.039 174 T CA 1.530 63.426 62.100 -0.341 0.000 1.153 174 T CB -0.388 68.242 68.868 -0.396 0.000 0.863 174 T HN 0.490 nan 8.240 nan 0.000 0.428 175 A N 0.828 123.269 122.820 -0.633 0.000 1.908 175 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 175 A C 2.587 180.112 177.584 -0.098 0.000 1.181 175 A CA 1.552 53.263 52.037 -0.544 0.000 0.627 175 A CB -1.001 17.892 19.000 -0.179 0.000 0.818 175 A HN 0.374 nan 8.150 nan 0.000 0.445 176 V N 0.090 119.998 119.914 -0.009 0.000 2.453 176 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 176 V C 2.331 178.462 176.094 0.063 0.000 1.048 176 V CA 2.058 64.418 62.300 0.101 0.000 1.049 176 V CB -0.836 31.097 31.823 0.183 0.000 0.672 176 V HN 0.641 nan 8.190 nan 0.000 0.457 177 E N -0.624 119.575 120.200 -0.002 0.000 2.110 177 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 177 E C 2.079 178.701 176.600 0.036 0.000 0.988 177 E CA 1.664 58.063 56.400 -0.003 0.000 0.804 177 E CB -0.309 29.369 29.700 -0.037 0.000 0.745 177 E HN 0.765 nan 8.360 nan 0.000 0.458 178 Y N 1.646 121.896 120.300 -0.084 0.000 2.128 178 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 178 Y C 1.979 177.935 175.900 0.092 0.000 1.154 178 Y CA 1.474 59.586 58.100 0.021 0.000 1.149 178 Y CB -0.195 38.317 38.460 0.086 0.000 0.976 178 Y HN -0.058 nan 8.280 nan 0.000 0.505 179 L N -0.385 120.945 121.223 0.180 0.000 2.083 179 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 179 L C 2.413 179.344 176.870 0.102 0.000 1.083 179 L CA 1.448 56.377 54.840 0.148 0.000 0.752 179 L CB -0.476 41.675 42.059 0.153 0.000 0.899 179 L HN 0.309 nan 8.230 nan 0.000 0.433 180 I N -0.393 120.209 120.570 0.053 0.000 2.315 180 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 180 I C 2.692 178.790 176.117 -0.032 0.000 1.117 180 I CA 1.032 62.349 61.300 0.028 0.000 1.404 180 I CB -0.337 37.672 38.000 0.015 0.000 1.071 180 I HN 0.175 nan 8.210 nan 0.000 0.419 181 A N 0.509 123.286 122.820 -0.072 0.000 2.015 181 A HA -0.150 4.169 4.320 -0.000 0.000 0.219 181 A C 2.260 179.754 177.584 -0.149 0.000 1.163 181 A CA 1.224 53.200 52.037 -0.102 0.000 0.646 181 A CB -0.486 18.453 19.000 -0.102 0.000 0.806 181 A HN 0.323 nan 8.150 nan 0.000 0.448 182 R N -1.516 118.863 120.500 -0.202 0.000 2.313 182 R HA 0.174 4.514 4.340 -0.000 0.000 0.199 182 R C 1.122 177.292 176.300 -0.216 0.000 0.958 182 R CA 0.586 56.559 56.100 -0.211 0.000 1.047 182 R CB -0.030 30.143 30.300 -0.211 0.000 0.955 182 R HN 0.679 nan 8.270 nan 0.000 0.481 183 G N 0.459 109.160 108.800 -0.165 0.000 2.134 183 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.209 183 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.209 183 G C -0.348 174.420 174.900 -0.220 0.000 0.993 183 G CA -0.574 44.420 45.100 -0.177 0.000 0.669 183 G HN 0.356 nan 8.290 nan 0.000 0.519 184 H N 0.614 119.649 119.070 -0.058 0.000 2.610 184 H HA 0.440 4.996 4.556 -0.000 0.000 0.336 184 H C 1.509 176.811 175.328 -0.043 0.000 1.087 184 H CA 1.096 57.111 56.048 -0.054 0.000 1.405 184 H CB 1.522 31.254 29.762 -0.049 0.000 1.460 184 H HN 0.411 nan 8.280 nan 0.000 0.538 185 T N -0.166 114.427 114.554 0.066 0.000 2.964 185 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 185 T C 0.899 175.595 174.700 -0.005 0.000 0.982 185 T CA -0.300 61.827 62.100 0.045 0.000 0.959 185 T CB 0.564 69.460 68.868 0.045 0.000 1.141 185 T HN 0.338 nan 8.240 nan 0.000 0.494 186 R N 1.473 121.885 120.500 -0.146 0.000 2.593 186 R HA 0.585 4.925 4.340 -0.000 0.000 0.282 186 R C -0.972 174.937 176.300 -0.652 0.000 1.300 186 R CA -0.132 55.596 56.100 -0.619 0.000 1.221 186 R CB 0.010 30.006 30.300 -0.507 0.000 1.157 186 R HN 0.461 nan 8.270 nan 0.000 0.555 187 I N 0.831 121.108 120.570 -0.487 0.000 2.509 187 I HA 0.462 4.632 4.170 -0.000 0.000 0.293 187 I C 0.641 176.771 176.117 0.022 0.000 1.020 187 I CA -0.743 60.465 61.300 -0.155 0.000 1.088 187 I CB 2.244 40.322 38.000 0.129 0.000 1.267 187 I HN 0.470 nan 8.210 nan 0.000 0.430 188 G N 3.535 112.275 108.800 -0.100 0.000 2.788 188 G HA2 0.875 4.835 3.960 -0.000 0.000 0.293 188 G HA3 0.875 4.835 3.960 -0.000 0.000 0.293 188 G C -1.693 172.977 174.900 -0.384 0.000 1.305 188 G CA -0.761 44.278 45.100 -0.102 0.000 1.005 188 G HN 0.759 nan 8.290 nan 0.000 0.496 189 A N 0.058 122.611 122.820 -0.445 0.000 2.408 189 A HA 0.631 4.950 4.320 -0.000 0.000 0.295 189 A C -1.143 176.309 177.584 -0.221 0.000 1.040 189 A CA -0.459 51.289 52.037 -0.480 0.000 0.707 189 A CB 1.164 19.622 19.000 -0.904 0.000 1.235 189 A HN 0.528 nan 8.150 nan 0.000 0.418 190 I N 4.145 124.631 120.570 -0.141 0.000 2.382 190 I HA 0.490 4.660 4.170 -0.000 0.000 0.285 190 I C 0.230 176.300 176.117 -0.079 0.000 1.007 190 I CA -0.542 60.710 61.300 -0.079 0.000 1.142 190 I CB 0.711 38.685 38.000 -0.043 0.000 1.289 190 I HN 0.539 nan 8.210 nan 0.000 0.453 191 V N 3.091 122.958 119.914 -0.078 0.000 3.204 191 V HA 1.023 5.143 4.120 -0.000 0.000 0.316 191 V C 0.433 176.487 176.094 -0.067 0.000 1.160 191 V CA -0.557 61.692 62.300 -0.085 0.000 1.044 191 V CB 1.331 33.097 31.823 -0.094 0.000 1.136 191 V HN 0.690 nan 8.190 nan 0.000 0.455 192 G N -0.379 108.375 108.800 -0.077 0.000 2.509 192 G HA2 0.387 4.347 3.960 -0.000 0.000 0.269 192 G HA3 0.387 4.347 3.960 -0.000 0.000 0.269 192 G C 0.188 175.062 174.900 -0.044 0.000 1.416 192 G CA -0.034 45.030 45.100 -0.059 0.000 1.052 192 G HN 1.319 nan 8.290 nan 0.000 0.542 193 S N -0.438 115.243 115.700 -0.032 0.000 2.931 193 S HA 0.115 4.585 4.470 -0.000 0.000 0.342 193 S C 1.778 176.365 174.600 -0.022 0.000 1.220 193 S CA 0.442 58.629 58.200 -0.021 0.000 1.045 193 S CB 0.019 63.212 63.200 -0.011 0.000 0.758 193 S HN 1.166 nan 8.310 nan 0.000 0.508 194 A N 5.285 128.095 122.820 -0.016 0.000 2.024 194 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 194 A C 2.193 179.772 177.584 -0.008 0.000 1.164 194 A CA 1.854 53.883 52.037 -0.013 0.000 0.643 194 A CB -1.195 17.801 19.000 -0.007 0.000 0.806 194 A HN 1.061 nan 8.150 nan 0.000 0.451 195 G N -0.640 108.158 108.800 -0.003 0.000 2.448 195 G HA2 0.150 4.110 3.960 -0.000 0.000 0.218 195 G HA3 0.150 4.110 3.960 -0.000 0.000 0.218 195 G C 0.728 175.630 174.900 0.004 0.000 1.135 195 G CA 0.027 45.129 45.100 0.004 0.000 0.784 195 G HN 0.441 nan 8.290 nan 0.000 0.543 196 L N 0.630 121.851 121.223 -0.003 0.000 2.506 196 L HA 0.021 4.360 4.340 -0.000 0.000 0.281 196 L C 2.043 178.904 176.870 -0.016 0.000 1.228 196 L CA -0.296 54.541 54.840 -0.005 0.000 0.850 196 L CB 0.621 42.669 42.059 -0.018 0.000 1.110 196 L HN 0.139 nan 8.230 nan 0.000 0.496 197 M N 1.216 120.809 119.600 -0.012 0.000 2.108 197 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 197 M C 2.131 178.404 176.300 -0.046 0.000 1.066 197 M CA 2.616 57.905 55.300 -0.019 0.000 1.107 197 M CB -0.138 32.456 32.600 -0.010 0.000 1.356 197 M HN 1.005 nan 8.290 nan 0.000 0.406 198 T N -1.709 112.801 114.554 -0.073 0.000 2.674 198 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 198 T C 1.823 176.421 174.700 -0.170 0.000 1.039 198 T CA 1.835 63.851 62.100 -0.141 0.000 1.150 198 T CB -0.887 67.868 68.868 -0.188 0.000 0.864 198 T HN 0.438 nan 8.240 nan 0.000 0.427 199 S N 1.608 117.228 115.700 -0.133 0.000 2.365 199 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 199 S C 2.207 176.761 174.600 -0.076 0.000 1.039 199 S CA 1.615 59.747 58.200 -0.113 0.000 1.033 199 S CB -0.445 62.712 63.200 -0.073 0.000 0.887 199 S HN 0.465 nan 8.310 nan 0.000 0.447 200 R N 0.949 121.421 120.500 -0.047 0.000 2.070 200 R HA -0.054 4.286 4.340 -0.000 0.000 0.233 200 R C 2.389 178.683 176.300 -0.010 0.000 1.137 200 R CA 1.607 57.696 56.100 -0.018 0.000 0.945 200 R CB -0.191 30.104 30.300 -0.009 0.000 0.845 200 R HN 0.499 nan 8.270 nan 0.000 0.430 201 E N -0.673 119.511 120.200 -0.026 0.000 2.152 201 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 201 E C 2.078 178.680 176.600 0.004 0.000 0.983 201 E CA 0.789 57.186 56.400 -0.006 0.000 0.818 201 E CB 0.099 29.793 29.700 -0.010 0.000 0.758 201 E HN 0.273 nan 8.360 nan 0.000 0.467 202 R N 0.183 120.645 120.500 -0.064 0.000 2.115 202 R HA -0.074 4.266 4.340 -0.000 0.000 0.226 202 R C 2.274 178.609 176.300 0.058 0.000 1.100 202 R CA 0.507 56.574 56.100 -0.056 0.000 0.980 202 R CB -0.170 29.934 30.300 -0.328 0.000 0.875 202 R HN 0.079 nan 8.270 nan 0.000 0.445 203 L N 1.706 122.953 121.223 0.040 0.000 2.027 203 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 203 L C 2.332 179.326 176.870 0.207 0.000 1.074 203 L CA 1.774 56.687 54.840 0.122 0.000 0.745 203 L CB -0.402 41.697 42.059 0.067 0.000 0.898 203 L HN 0.007 nan 8.230 nan 0.000 0.433 204 K N -0.942 119.529 120.400 0.119 0.000 2.074 204 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 204 K C 1.959 178.616 176.600 0.096 0.000 1.048 204 K CA 1.642 57.986 56.287 0.094 0.000 0.926 204 K CB -0.638 31.895 32.500 0.055 0.000 0.713 204 K HN 0.450 nan 8.250 nan 0.000 0.444 205 G N 0.526 109.396 108.800 0.117 0.000 2.422 205 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 205 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 205 G C 1.308 176.293 174.900 0.141 0.000 1.146 205 G CA 0.701 45.869 45.100 0.114 0.000 0.769 205 G HN 0.449 nan 8.290 nan 0.000 0.547 206 F N 1.754 121.737 119.950 0.054 0.000 2.069 206 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 206 F C 2.792 178.623 175.800 0.052 0.000 1.113 206 F CA 1.698 59.731 58.000 0.056 0.000 1.214 206 F CB -0.231 38.809 39.000 0.066 0.000 0.978 206 F HN -0.006 nan 8.300 nan 0.000 0.474 207 R N 0.257 120.678 120.500 -0.132 0.000 2.096 207 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 207 R C 2.422 178.614 176.300 -0.181 0.000 1.127 207 R CA 1.186 57.143 56.100 -0.239 0.000 0.968 207 R CB -0.837 29.453 30.300 -0.018 0.000 0.861 207 R HN 0.452 nan 8.270 nan 0.000 0.440 208 A N 1.001 123.768 122.820 -0.088 0.000 1.929 208 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 208 A C 2.315 179.850 177.584 -0.081 0.000 1.176 208 A CA 1.380 53.381 52.037 -0.061 0.000 0.628 208 A CB -0.375 18.613 19.000 -0.020 0.000 0.816 208 A HN 0.370 nan 8.150 nan 0.000 0.444 209 A N -0.767 121.992 122.820 -0.102 0.000 1.898 209 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 209 A C 2.171 179.680 177.584 -0.125 0.000 1.181 209 A CA 1.805 53.788 52.037 -0.091 0.000 0.620 209 A CB -0.438 18.525 19.000 -0.062 0.000 0.819 209 A HN 0.402 nan 8.150 nan 0.000 0.442 210 M N -0.604 118.856 119.600 -0.233 0.000 2.132 210 M HA -0.063 4.416 4.480 -0.000 0.000 0.263 210 M C 2.443 178.669 176.300 -0.124 0.000 1.065 210 M CA 1.632 56.801 55.300 -0.218 0.000 1.122 210 M CB -1.535 30.818 32.600 -0.411 0.000 1.365 210 M HN 0.438 nan 8.290 nan 0.000 0.411 211 S N 0.417 116.043 115.700 -0.124 0.000 2.356 211 S HA -0.062 4.408 4.470 -0.000 0.000 0.223 211 S C 1.974 176.544 174.600 -0.051 0.000 1.032 211 S CA 1.407 59.562 58.200 -0.074 0.000 1.005 211 S CB -0.157 63.003 63.200 -0.066 0.000 0.867 211 S HN 0.529 nan 8.310 nan 0.000 0.449 212 A N 0.610 123.399 122.820 -0.052 0.000 2.019 212 A HA 0.174 4.494 4.320 -0.000 0.000 0.219 212 A C 2.061 179.627 177.584 -0.030 0.000 1.164 212 A CA 1.679 53.694 52.037 -0.036 0.000 0.644 212 A CB -0.694 18.286 19.000 -0.034 0.000 0.805 212 A HN 0.600 nan 8.150 nan 0.000 0.449 213 A N -1.868 120.932 122.820 -0.035 0.000 2.275 213 A HA 0.435 4.755 4.320 -0.000 0.000 0.212 213 A C 1.711 179.286 177.584 -0.016 0.000 1.201 213 A CA 1.062 53.084 52.037 -0.024 0.000 0.843 213 A CB -0.867 18.119 19.000 -0.023 0.000 0.873 213 A HN 1.831 nan 8.150 nan 0.000 0.492 214 G N -0.739 108.050 108.800 -0.019 0.000 2.179 214 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.257 214 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.257 214 G C 0.010 174.911 174.900 0.002 0.000 1.010 214 G CA 0.464 45.558 45.100 -0.010 0.000 0.736 214 G HN 0.459 nan 8.290 nan 0.000 0.513 215 L N 1.796 123.020 121.223 0.002 0.000 2.264 215 L HA 0.391 4.731 4.340 -0.000 0.000 0.289 215 L C -1.415 175.480 176.870 0.042 0.000 1.044 215 L CA -2.064 52.798 54.840 0.037 0.000 0.807 215 L CB 1.312 43.399 42.059 0.046 0.000 1.192 215 L HN -0.015 nan 8.230 nan 0.000 0.425 216 P HA 0.077 nan 4.420 nan 0.000 0.275 216 P C -0.872 176.484 177.300 0.094 0.000 1.228 216 P CA -0.192 62.931 63.100 0.039 0.000 0.786 216 P CB 1.924 33.633 31.700 0.014 0.000 0.927 217 V N 3.693 123.612 119.914 0.008 0.000 2.444 217 V HA 0.414 4.533 4.120 -0.000 0.000 0.294 217 V C -0.210 175.729 176.094 -0.258 0.000 1.022 217 V CA -0.995 61.330 62.300 0.041 0.000 0.850 217 V CB 1.187 33.118 31.823 0.180 0.000 0.992 217 V HN 0.368 nan 8.190 nan 0.000 0.426 218 R N 4.756 124.745 120.500 -0.852 0.000 2.347 218 R HA 0.292 4.632 4.340 -0.000 0.000 0.304 218 R C 1.299 177.356 176.300 -0.406 0.000 1.072 218 R CA -0.200 55.402 56.100 -0.830 0.000 0.980 218 R CB 0.697 30.113 30.300 -1.472 0.000 0.986 218 R HN 0.743 nan 8.270 nan 0.000 0.448 219 Q N 2.602 122.282 119.800 -0.201 0.000 2.133 219 Q HA -0.256 4.084 4.340 -0.000 0.000 0.208 219 Q C 1.246 177.221 176.000 -0.042 0.000 0.991 219 Q CA 1.900 57.663 55.803 -0.066 0.000 0.867 219 Q CB 0.070 28.776 28.738 -0.053 0.000 0.911 219 Q HN 0.718 nan 8.270 nan 0.000 0.417 220 E N -1.325 118.808 120.200 -0.113 0.000 2.463 220 E HA -0.180 4.170 4.350 -0.000 0.000 0.201 220 E C 1.033 177.723 176.600 0.150 0.000 1.045 220 E CA 0.590 56.980 56.400 -0.016 0.000 0.872 220 E CB -0.390 29.288 29.700 -0.038 0.000 0.797 220 E HN 0.418 nan 8.360 nan 0.000 0.538 221 W N 1.167 122.488 121.300 0.035 0.000 3.047 221 W HA 0.262 4.922 4.660 0.000 0.000 0.250 221 W C 0.659 177.162 176.519 -0.026 0.000 1.314 221 W CA -0.673 56.687 57.345 0.025 0.000 1.540 221 W CB 0.003 29.507 29.460 0.074 0.000 1.127 221 W HN -0.067 nan 8.180 nan 0.000 0.679 222 I N 0.568 121.240 120.570 0.170 0.000 2.392 222 I HA 0.552 4.722 4.170 -0.000 0.000 0.295 222 I C 0.187 176.322 176.117 0.030 0.000 0.985 222 I CA -0.913 60.418 61.300 0.052 0.000 1.221 222 I CB 0.732 38.766 38.000 0.058 0.000 1.366 222 I HN -0.261 nan 8.210 nan 0.000 0.467 223 A N 4.407 127.223 122.820 -0.007 0.000 2.486 223 A HA 0.906 5.226 4.320 -0.000 0.000 0.300 223 A C -0.690 176.880 177.584 -0.022 0.000 1.048 223 A CA -0.447 51.588 52.037 -0.004 0.000 0.696 223 A CB 1.852 20.854 19.000 0.003 0.000 1.278 223 A HN 0.836 nan 8.150 nan 0.000 0.405 232 G N 2.405 111.195 108.800 -0.017 0.000 2.153 232 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.252 232 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.252 232 G C 0.629 175.526 174.900 -0.005 0.000 0.994 232 G CA 1.012 46.105 45.100 -0.013 0.000 0.698 232 G HN 0.441 nan 8.290 nan 0.000 0.521 233 R N 0.090 120.587 120.500 -0.004 0.000 2.080 233 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 233 R C 2.095 178.398 176.300 0.004 0.000 1.137 233 R CA 2.083 58.184 56.100 0.001 0.000 0.943 233 R CB -0.316 29.982 30.300 -0.002 0.000 0.846 233 R HN 0.396 nan 8.270 nan 0.000 0.431 234 D N -0.607 119.794 120.400 0.002 0.000 2.123 234 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 234 D C 1.738 178.043 176.300 0.008 0.000 0.992 234 D CA 1.628 55.631 54.000 0.005 0.000 0.833 234 D CB -0.630 40.172 40.800 0.002 0.000 0.954 234 D HN 0.535 nan 8.370 nan 0.000 0.455 235 G N 0.686 109.489 108.800 0.005 0.000 2.418 235 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 235 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 235 G C 1.724 176.632 174.900 0.013 0.000 1.158 235 G CA 1.304 46.408 45.100 0.007 0.000 0.771 235 G HN 0.412 nan 8.290 nan 0.000 0.545 236 A N 0.924 123.750 122.820 0.010 0.000 1.858 236 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 236 A C 2.397 179.994 177.584 0.022 0.000 1.190 236 A CA 1.303 53.348 52.037 0.014 0.000 0.617 236 A CB -0.446 18.564 19.000 0.015 0.000 0.827 236 A HN 0.349 nan 8.150 nan 0.000 0.443 237 I N -0.325 120.257 120.570 0.020 0.000 2.151 237 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 237 I C 2.625 178.760 176.117 0.029 0.000 1.080 237 I CA 2.171 63.484 61.300 0.023 0.000 1.339 237 I CB -0.267 37.744 38.000 0.018 0.000 1.039 237 I HN 0.463 nan 8.210 nan 0.000 0.409 238 K N 0.841 121.258 120.400 0.029 0.000 2.001 238 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 238 K C 2.180 178.813 176.600 0.055 0.000 1.048 238 K CA 1.855 58.163 56.287 0.036 0.000 0.932 238 K CB -0.183 32.335 32.500 0.030 0.000 0.715 238 K HN 0.271 nan 8.250 nan 0.000 0.437 239 V N 0.788 120.738 119.914 0.061 0.000 2.490 239 V HA -0.133 3.986 4.120 -0.000 0.000 0.250 239 V C 1.761 177.910 176.094 0.090 0.000 1.061 239 V CA 1.485 63.844 62.300 0.099 0.000 1.064 239 V CB -0.322 31.569 31.823 0.113 0.000 0.670 239 V HN 0.312 nan 8.190 nan 0.000 0.461 240 L N 1.274 122.529 121.223 0.053 0.000 2.492 240 L HA 0.055 4.395 4.340 -0.000 0.000 0.223 240 L C 2.118 179.015 176.870 0.046 0.000 1.132 240 L CA 1.285 56.148 54.840 0.038 0.000 0.850 240 L CB -0.483 41.590 42.059 0.024 0.000 0.966 240 L HN 0.627 nan 8.230 nan 0.000 0.454 241 T N -3.338 111.248 114.554 0.053 0.000 3.186 241 T HA 0.258 4.608 4.350 -0.000 0.000 0.257 241 T C 0.874 175.613 174.700 0.064 0.000 1.029 241 T CA -0.168 61.962 62.100 0.050 0.000 0.916 241 T CB -0.009 68.883 68.868 0.039 0.000 1.041 241 T HN 0.152 nan 8.240 nan 0.000 0.562 242 G N 0.302 109.157 108.800 0.092 0.000 2.634 242 G HA2 0.499 4.459 3.960 -0.000 0.000 0.255 242 G HA3 0.499 4.459 3.960 -0.000 0.000 0.255 242 G C 1.149 176.116 174.900 0.111 0.000 1.205 242 G CA -0.351 44.818 45.100 0.115 0.000 0.884 242 G HN 0.354 nan 8.290 nan 0.000 0.549 243 A N -0.043 122.839 122.820 0.105 0.000 1.902 243 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 243 A C 1.129 178.787 177.584 0.123 0.000 1.181 243 A CA 1.579 53.672 52.037 0.093 0.000 0.623 243 A CB -0.066 18.976 19.000 0.069 0.000 0.818 243 A HN 0.441 nan 8.150 nan 0.000 0.443 244 D N -0.345 120.174 120.400 0.197 0.000 2.930 244 D HA 0.288 4.928 4.640 -0.000 0.000 0.304 244 D C 0.010 176.492 176.300 0.304 0.000 1.298 244 D CA -0.331 53.819 54.000 0.249 0.000 0.949 244 D CB 0.112 41.103 40.800 0.319 0.000 1.013 244 D HN 0.558 nan 8.370 nan 0.000 0.510 245 R N 0.112 120.707 120.500 0.159 0.000 2.640 245 R HA 0.258 4.597 4.340 -0.000 0.000 0.270 245 R C -2.292 173.913 176.300 -0.159 0.000 1.024 245 R CA -0.876 55.258 56.100 0.057 0.000 1.085 245 R CB -0.305 30.017 30.300 0.037 0.000 0.963 245 R HN -0.062 nan 8.270 nan 0.000 0.426 246 P HA -0.029 nan 4.420 nan 0.000 0.268 246 P C 0.053 177.208 177.300 -0.241 0.000 1.208 246 P CA -0.093 62.688 63.100 -0.531 0.000 0.777 246 P CB 0.792 32.164 31.700 -0.548 0.000 0.875 247 T N -2.308 112.134 114.554 -0.186 0.000 3.022 247 T HA 0.502 4.852 4.350 -0.000 0.000 0.250 247 T C 0.542 175.134 174.700 -0.180 0.000 1.060 247 T CA 0.020 62.089 62.100 -0.053 0.000 1.013 247 T CB 0.114 69.072 68.868 0.150 0.000 0.982 247 T HN 0.569 nan 8.240 nan 0.000 0.508 248 A N 1.022 123.648 122.820 -0.323 0.000 2.539 248 A HA 0.747 5.067 4.320 -0.000 0.000 0.296 248 A C -1.741 175.715 177.584 -0.213 0.000 1.073 248 A CA -0.776 51.019 52.037 -0.402 0.000 0.700 248 A CB 1.439 19.977 19.000 -0.769 0.000 1.296 248 A HN 0.194 nan 8.150 nan 0.000 0.405 249 L N 1.021 122.168 121.223 -0.126 0.000 2.388 249 L HA 0.600 4.940 4.340 -0.000 0.000 0.264 249 L C -0.740 176.108 176.870 -0.036 0.000 0.998 249 L CA -0.564 54.223 54.840 -0.088 0.000 0.817 249 L CB 1.551 43.579 42.059 -0.053 0.000 1.338 249 L HN 0.766 nan 8.230 nan 0.000 0.414 250 L N 2.548 123.732 121.223 -0.064 0.000 2.264 250 L HA 0.652 4.992 4.340 -0.000 0.000 0.289 250 L C 0.189 177.054 176.870 -0.008 0.000 1.044 250 L CA 0.204 55.049 54.840 0.008 0.000 0.807 250 L CB 1.273 43.344 42.059 0.020 0.000 1.192 250 L HN 0.801 nan 8.230 nan 0.000 0.425 251 T N 0.563 115.153 114.554 0.059 0.000 2.829 251 T HA 0.363 4.713 4.350 -0.000 0.000 0.282 251 T C 0.978 175.735 174.700 0.095 0.000 0.990 251 T CA -0.087 62.042 62.100 0.049 0.000 1.028 251 T CB 1.299 70.203 68.868 0.058 0.000 0.951 251 T HN 0.699 nan 8.240 nan 0.000 0.460 252 S N 1.092 116.790 115.700 -0.003 0.000 2.558 252 S HA 0.284 4.754 4.470 -0.000 0.000 0.217 252 S C 0.745 175.275 174.600 -0.117 0.000 0.975 252 S CA 0.047 58.174 58.200 -0.122 0.000 0.912 252 S CB -0.580 62.483 63.200 -0.229 0.000 0.776 252 S HN 1.282 nan 8.310 nan 0.000 0.526 253 S N -0.154 115.544 115.700 -0.003 0.000 2.611 253 S HA 0.384 4.854 4.470 -0.000 0.000 0.268 253 S C 0.482 175.131 174.600 0.081 0.000 1.156 253 S CA -0.228 57.997 58.200 0.042 0.000 0.817 253 S CB 0.235 63.389 63.200 -0.076 0.000 1.122 253 S HN 0.501 nan 8.310 nan 0.000 0.466 254 H N 0.808 119.930 119.070 0.087 0.000 2.387 254 H HA 0.076 4.632 4.556 -0.000 0.000 0.299 254 H C 1.982 177.421 175.328 0.184 0.000 1.099 254 H CA 1.672 57.807 56.048 0.146 0.000 1.315 254 H CB -0.166 29.692 29.762 0.160 0.000 1.380 254 H HN 0.567 nan 8.280 nan 0.000 0.513 255 R N 0.517 120.723 120.500 -0.491 0.000 2.092 255 R HA 0.017 4.357 4.340 -0.000 0.000 0.231 255 R C 2.145 178.394 176.300 -0.086 0.000 1.119 255 R CA 1.505 57.429 56.100 -0.293 0.000 0.970 255 R CB -0.138 29.961 30.300 -0.335 0.000 0.864 255 R HN 0.457 nan 8.270 nan 0.000 0.440 256 I N -0.290 120.242 120.570 -0.063 0.000 2.353 256 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 256 I C 1.749 177.885 176.117 0.031 0.000 1.119 256 I CA 1.225 62.514 61.300 -0.019 0.000 1.417 256 I CB -0.240 37.742 38.000 -0.030 0.000 1.078 256 I HN 0.225 nan 8.210 nan 0.000 0.421 257 T N 0.420 115.022 114.554 0.079 0.000 2.720 257 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 257 T C 1.668 176.470 174.700 0.170 0.000 1.037 257 T CA 1.473 63.659 62.100 0.144 0.000 1.144 257 T CB -0.322 68.660 68.868 0.189 0.000 0.864 257 T HN 0.431 nan 8.240 nan 0.000 0.444 258 E N 0.636 120.934 120.200 0.164 0.000 2.070 258 E HA -0.123 4.226 4.350 -0.000 0.000 0.197 258 E C 2.577 179.183 176.600 0.010 0.000 1.004 258 E CA 1.112 57.541 56.400 0.048 0.000 0.805 258 E CB -0.471 29.220 29.700 -0.016 0.000 0.744 258 E HN 0.566 nan 8.360 nan 0.000 0.451 259 G N 0.970 109.777 108.800 0.011 0.000 2.402 259 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 259 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 259 G C 1.700 176.609 174.900 0.015 0.000 1.162 259 G CA 0.779 45.881 45.100 0.002 0.000 0.777 259 G HN 0.350 nan 8.290 nan 0.000 0.539 260 A N 0.678 123.517 122.820 0.031 0.000 1.902 260 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 260 A C 2.426 180.042 177.584 0.053 0.000 1.181 260 A CA 1.918 53.980 52.037 0.042 0.000 0.623 260 A CB -0.335 18.697 19.000 0.053 0.000 0.818 260 A HN 0.288 nan 8.150 nan 0.000 0.443 261 M N -0.631 119.002 119.600 0.055 0.000 2.159 261 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 261 M C 2.215 178.527 176.300 0.019 0.000 1.063 261 M CA 1.567 56.892 55.300 0.040 0.000 1.110 261 M CB -1.450 31.158 32.600 0.014 0.000 1.374 261 M HN 0.542 nan 8.290 nan 0.000 0.411 262 Q N -0.194 119.608 119.800 0.002 0.000 2.084 262 Q HA -0.074 4.265 4.340 -0.000 0.000 0.202 262 Q C 2.259 178.266 176.000 0.010 0.000 0.978 262 Q CA 1.877 57.677 55.803 -0.004 0.000 0.844 262 Q CB -0.330 28.398 28.738 -0.015 0.000 0.898 262 Q HN 0.582 nan 8.270 nan 0.000 0.426 263 A N 0.844 123.675 122.820 0.017 0.000 1.908 263 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 263 A C 2.065 179.668 177.584 0.031 0.000 1.181 263 A CA 1.305 53.355 52.037 0.022 0.000 0.627 263 A CB -0.857 18.157 19.000 0.024 0.000 0.818 263 A HN 0.320 nan 8.150 nan 0.000 0.445 264 L N 0.428 121.678 121.223 0.044 0.000 1.990 264 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 264 L C 2.526 179.423 176.870 0.046 0.000 1.072 264 L CA 2.050 56.923 54.840 0.057 0.000 0.755 264 L CB -0.786 41.329 42.059 0.093 0.000 0.889 264 L HN 0.784 nan 8.230 nan 0.000 0.432 265 N N -0.772 117.952 118.700 0.039 0.000 2.463 265 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 265 N C 1.648 177.170 175.510 0.021 0.000 1.078 265 N CA 0.476 53.545 53.050 0.031 0.000 0.902 265 N CB 0.152 38.657 38.487 0.030 0.000 0.970 265 N HN 0.129 nan 8.380 nan 0.000 0.451 266 V N 1.842 121.767 119.914 0.018 0.000 2.287 266 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 266 V C 2.304 178.409 176.094 0.018 0.000 1.053 266 V CA 1.407 63.716 62.300 0.015 0.000 1.027 266 V CB -0.373 31.457 31.823 0.012 0.000 0.646 266 V HN 0.352 nan 8.190 nan 0.000 0.447 267 L N 0.079 121.315 121.223 0.022 0.000 2.599 267 L HA 0.237 4.576 4.340 -0.000 0.000 0.230 267 L C 1.728 178.613 176.870 0.025 0.000 1.141 267 L CA 0.788 55.642 54.840 0.024 0.000 0.877 267 L CB -0.627 41.448 42.059 0.026 0.000 1.009 267 L HN 0.582 nan 8.230 nan 0.000 0.447 268 G N 0.746 109.561 108.800 0.026 0.000 2.168 268 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 268 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 268 G C 0.204 175.123 174.900 0.032 0.000 0.997 268 G CA 0.091 45.207 45.100 0.027 0.000 0.708 268 G HN 0.267 nan 8.290 nan 0.000 0.520 269 L N -0.875 120.371 121.223 0.038 0.000 2.399 269 L HA 0.639 4.979 4.340 -0.000 0.000 0.265 269 L C 1.029 177.935 176.870 0.059 0.000 1.089 269 L CA -0.933 53.932 54.840 0.042 0.000 0.802 269 L CB 0.950 43.033 42.059 0.039 0.000 1.180 269 L HN 0.075 nan 8.230 nan 0.000 0.454 270 R N 0.945 121.477 120.500 0.054 0.000 2.295 270 R HA 0.236 4.576 4.340 -0.000 0.000 0.324 270 R C -0.969 175.378 176.300 0.079 0.000 0.968 270 R CA -0.678 55.465 56.100 0.072 0.000 0.837 270 R CB 1.048 31.375 30.300 0.044 0.000 1.133 270 R HN 0.393 nan 8.270 nan 0.000 0.450 271 Y N 3.080 123.406 120.300 0.043 0.000 2.721 271 Y HA 0.097 4.647 4.550 -0.000 0.000 0.329 271 Y C 1.125 177.058 175.900 0.056 0.000 1.211 271 Y CA 2.175 60.306 58.100 0.052 0.000 1.512 271 Y CB 0.251 38.752 38.460 0.068 0.000 1.249 271 Y HN 0.904 nan 8.280 nan 0.000 0.549 272 G N 4.706 113.021 108.800 -0.807 0.000 3.185 272 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 272 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 272 G C -1.466 173.313 174.900 -0.203 0.000 1.754 272 G CA -0.131 44.658 45.100 -0.518 0.000 1.225 272 G HN 0.514 nan 8.290 nan 0.000 0.539 273 P HA 0.086 nan 4.420 nan 0.000 0.216 273 P C 1.039 178.324 177.300 -0.025 0.000 1.150 273 P CA 1.905 64.977 63.100 -0.046 0.000 0.837 273 P CB -0.093 31.591 31.700 -0.026 0.000 0.786 274 D N -1.410 118.975 120.400 -0.024 0.000 2.201 274 D HA 0.044 4.684 4.640 -0.000 0.000 0.209 274 D C 0.381 176.676 176.300 -0.009 0.000 0.961 274 D CA 0.976 54.972 54.000 -0.006 0.000 0.861 274 D CB 0.244 41.048 40.800 0.008 0.000 0.997 274 D HN 0.004 nan 8.370 nan 0.000 0.486 275 V N 1.208 121.104 119.914 -0.030 0.000 2.655 275 V HA 0.200 4.320 4.120 -0.000 0.000 0.301 275 V C -0.454 175.586 176.094 -0.090 0.000 1.082 275 V CA -0.815 61.461 62.300 -0.039 0.000 0.899 275 V CB 2.784 34.610 31.823 0.005 0.000 1.014 275 V HN -0.131 nan 8.190 nan 0.000 0.429 276 E N 3.738 123.862 120.200 -0.128 0.000 2.250 276 E HA 0.724 5.074 4.350 -0.000 0.000 0.269 276 E C -1.138 175.465 176.600 0.004 0.000 1.018 276 E CA -0.693 55.639 56.400 -0.114 0.000 0.873 276 E CB 2.380 32.035 29.700 -0.075 0.000 1.134 276 E HN 0.525 nan 8.360 nan 0.000 0.403 277 I N 1.731 122.406 120.570 0.175 0.000 2.534 277 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 277 I C -0.827 175.390 176.117 0.168 0.000 1.077 277 I CA -1.057 60.347 61.300 0.175 0.000 1.051 277 I CB 1.911 40.055 38.000 0.240 0.000 1.234 277 I HN 0.237 nan 8.210 nan 0.000 0.425 278 V N 2.217 122.212 119.914 0.134 0.000 2.513 278 V HA 0.815 4.935 4.120 -0.000 0.000 0.299 278 V C -0.265 175.901 176.094 0.121 0.000 1.035 278 V CA -0.293 62.091 62.300 0.140 0.000 0.889 278 V CB 1.558 33.502 31.823 0.201 0.000 0.988 278 V HN 0.751 nan 8.190 nan 0.000 0.440 279 S N 3.543 119.297 115.700 0.090 0.000 2.599 279 S HA 0.789 5.259 4.470 -0.000 0.000 0.294 279 S C -0.856 173.822 174.600 0.131 0.000 1.094 279 S CA -0.634 57.640 58.200 0.123 0.000 0.931 279 S CB 1.465 64.699 63.200 0.057 0.000 1.093 279 S HN 0.617 nan 8.310 nan 0.000 0.488 280 F N 2.282 122.243 119.950 0.018 0.000 2.382 280 F HA 0.386 4.913 4.527 -0.000 0.000 0.331 280 F C 0.296 176.108 175.800 0.020 0.000 1.121 280 F CA 0.344 58.354 58.000 0.016 0.000 1.183 280 F CB 0.623 39.623 39.000 -0.001 0.000 1.207 280 F HN 0.595 nan 8.300 nan 0.000 0.555 281 D N 1.170 121.673 120.400 0.172 0.000 8.797 281 D HA -0.209 4.431 4.640 -0.000 0.000 0.267 281 D C -1.317 174.957 176.300 -0.043 0.000 2.451 281 D CA -0.046 54.014 54.000 0.099 0.000 2.310 281 D CB -0.449 40.464 40.800 0.187 0.000 0.927 281 D HN 0.433 nan 8.370 nan 0.000 0.634 282 N N 2.501 121.147 118.700 -0.090 0.000 2.558 282 N HA 0.274 5.013 4.740 -0.000 0.000 0.233 282 N C -0.873 174.515 175.510 -0.202 0.000 1.038 282 N CA -0.347 52.612 53.050 -0.151 0.000 0.934 282 N CB 0.357 38.767 38.487 -0.127 0.000 1.175 282 N HN 0.318 nan 8.380 nan 0.000 0.512 283 L N 4.769 125.793 121.223 -0.332 0.000 2.317 283 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 283 L C -1.231 175.333 176.870 -0.510 0.000 1.024 283 L CA -1.741 52.865 54.840 -0.390 0.000 0.810 283 L CB 1.641 43.414 42.059 -0.478 0.000 1.240 283 L HN 0.298 nan 8.230 nan 0.000 0.427 284 P HA -0.177 nan 4.420 nan 0.000 0.217 284 P C 1.553 178.288 177.300 -0.942 0.000 1.148 284 P CA 1.463 64.309 63.100 -0.425 0.000 0.828 284 P CB -0.012 31.602 31.700 -0.144 0.000 0.783 285 W N -1.167 119.665 121.300 -0.779 0.000 2.402 285 W HA -0.052 4.608 4.660 -0.000 0.000 0.286 285 W C 1.483 177.550 176.519 -0.752 0.000 1.221 285 W CA 0.614 57.364 57.345 -0.993 0.000 1.257 285 W CB -1.712 27.586 29.460 -0.270 0.000 1.120 285 W HN -0.063 nan 8.180 nan 0.000 0.551 286 M N 1.569 120.438 119.600 -1.220 0.000 2.260 286 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 286 M C 2.390 178.283 176.300 -0.678 0.000 1.066 286 M CA 2.330 57.047 55.300 -0.972 0.000 1.082 286 M CB -0.521 31.517 32.600 -0.936 0.000 1.388 286 M HN 0.106 nan 8.290 nan 0.000 0.419 287 A N -0.934 121.387 122.820 -0.832 0.000 2.238 287 A HA 0.033 4.353 4.320 -0.000 0.000 0.208 287 A C 1.190 178.635 177.584 -0.232 0.000 1.177 287 A CA 0.543 52.145 52.037 -0.725 0.000 0.804 287 A CB -0.560 17.980 19.000 -0.767 0.000 0.823 287 A HN 0.423 nan 8.150 nan 0.000 0.482 288 F N -0.843 119.042 119.950 -0.107 0.000 2.754 288 F HA 0.301 4.828 4.527 0.000 0.000 0.297 288 F C 0.590 176.398 175.800 0.013 0.000 1.122 288 F CA -1.156 56.834 58.000 -0.017 0.000 1.400 288 F CB -0.476 38.552 39.000 0.046 0.000 1.117 288 F HN 0.002 nan 8.300 nan 0.000 0.587 289 L N 0.211 121.518 121.223 0.139 0.000 2.468 289 L HA 0.248 4.588 4.340 -0.000 0.000 0.254 289 L C -0.265 176.719 176.870 0.190 0.000 1.171 289 L CA -0.338 54.586 54.840 0.140 0.000 0.809 289 L CB 0.427 42.482 42.059 -0.007 0.000 1.155 289 L HN -0.070 nan 8.230 nan 0.000 0.473 290 D N 1.757 122.323 120.400 0.276 0.000 2.440 290 D HA 0.414 5.054 4.640 -0.000 0.000 0.252 290 D C -2.494 173.956 176.300 0.250 0.000 1.180 290 D CA -1.246 52.888 54.000 0.222 0.000 0.894 290 D CB 1.204 42.093 40.800 0.148 0.000 1.111 290 D HN 0.232 nan 8.370 nan 0.000 0.544 291 P HA 0.387 nan 4.420 nan 0.000 0.278 291 P C -2.691 174.758 177.300 0.249 0.000 1.258 291 P CA -1.678 61.529 63.100 0.178 0.000 0.811 291 P CB 0.247 32.018 31.700 0.118 0.000 1.063 292 P HA 0.045 nan 4.420 nan 0.000 0.264 292 P C -0.141 177.219 177.300 0.100 0.000 1.183 292 P CA 0.353 63.469 63.100 0.027 0.000 0.763 292 P CB 0.209 31.880 31.700 -0.049 0.000 0.807 293 L N 6.744 127.965 121.223 -0.003 0.000 2.325 293 L HA 0.274 4.614 4.340 -0.000 0.000 0.284 293 L C -2.091 174.799 176.870 0.033 0.000 1.089 293 L CA -2.028 52.838 54.840 0.043 0.000 0.836 293 L CB 0.590 42.573 42.059 -0.127 0.000 1.184 293 L HN 0.239 nan 8.230 nan 0.000 0.444 294 P HA 0.124 nan 4.420 nan 0.000 0.271 294 P C -1.337 175.820 177.300 -0.239 0.000 1.216 294 P CA -0.079 62.845 63.100 -0.294 0.000 0.771 294 P CB 1.043 32.448 31.700 -0.492 0.000 0.864 295 V N 2.033 121.703 119.914 -0.407 0.000 2.789 295 V HA 0.403 4.523 4.120 -0.000 0.000 0.311 295 V C -0.060 175.898 176.094 -0.226 0.000 1.073 295 V CA -1.232 60.930 62.300 -0.231 0.000 0.921 295 V CB 2.045 33.745 31.823 -0.206 0.000 1.009 295 V HN 0.381 nan 8.190 nan 0.000 0.426 296 V N 2.768 122.557 119.914 -0.210 0.000 2.356 296 V HA 0.369 4.489 4.120 -0.000 0.000 0.258 296 V C 0.373 176.318 176.094 -0.248 0.000 1.065 296 V CA 0.089 62.207 62.300 -0.304 0.000 0.935 296 V CB 0.667 32.058 31.823 -0.720 0.000 1.061 296 V HN 1.104 nan 8.190 nan 0.000 0.484 297 E N 5.483 125.587 120.200 -0.160 0.000 2.376 297 E HA 0.174 4.524 4.350 -0.000 0.000 0.266 297 E C -0.308 176.273 176.600 -0.032 0.000 1.009 297 E CA -0.219 56.126 56.400 -0.092 0.000 0.902 297 E CB 0.623 30.257 29.700 -0.109 0.000 0.972 297 E HN 0.826 nan 8.360 nan 0.000 0.439 298 Q N 4.556 124.382 119.800 0.044 0.000 2.230 298 Q HA 0.266 4.606 4.340 -0.000 0.000 0.253 298 Q C -1.994 174.033 176.000 0.044 0.000 0.919 298 Q CA -2.048 53.819 55.803 0.105 0.000 0.908 298 Q CB 1.524 30.420 28.738 0.264 0.000 1.245 298 Q HN 0.481 nan 8.270 nan 0.000 0.437 299 P HA -0.006 nan 4.420 nan 0.000 0.225 299 P C 0.653 177.924 177.300 -0.048 0.000 1.813 299 P CA 0.027 63.120 63.100 -0.012 0.000 1.013 299 P CB -0.183 31.516 31.700 -0.002 0.000 1.961 300 T N -0.182 114.312 114.554 -0.100 0.000 2.652 300 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 300 T C 1.849 176.430 174.700 -0.199 0.000 1.039 300 T CA 1.016 62.966 62.100 -0.251 0.000 1.153 300 T CB -0.534 68.111 68.868 -0.371 0.000 0.863 300 T HN 0.138 nan 8.240 nan 0.000 0.428 301 R N 0.691 121.110 120.500 -0.136 0.000 2.091 301 R HA 0.007 4.347 4.340 -0.000 0.000 0.238 301 R C 2.824 179.080 176.300 -0.074 0.000 1.136 301 R CA 1.744 57.784 56.100 -0.100 0.000 0.959 301 R CB -0.280 29.975 30.300 -0.075 0.000 0.856 301 R HN 0.347 nan 8.270 nan 0.000 0.437 302 R N 0.900 121.364 120.500 -0.059 0.000 2.115 302 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 302 R C 1.874 178.155 176.300 -0.032 0.000 1.100 302 R CA 1.106 57.183 56.100 -0.038 0.000 0.980 302 R CB -0.304 29.980 30.300 -0.026 0.000 0.875 302 R HN 0.176 nan 8.270 nan 0.000 0.445 303 I N -0.096 120.449 120.570 -0.041 0.000 2.151 303 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 303 I C 2.291 178.390 176.117 -0.031 0.000 1.080 303 I CA 1.789 63.073 61.300 -0.027 0.000 1.339 303 I CB -0.665 37.316 38.000 -0.033 0.000 1.039 303 I HN 0.449 nan 8.210 nan 0.000 0.409 304 G N -0.444 108.322 108.800 -0.057 0.000 2.402 304 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 304 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 304 G C 1.552 176.433 174.900 -0.032 0.000 1.162 304 G CA 0.700 45.776 45.100 -0.041 0.000 0.777 304 G HN 0.439 nan 8.290 nan 0.000 0.539 305 Q N -0.113 119.667 119.800 -0.033 0.000 2.050 305 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 305 Q C 2.331 178.317 176.000 -0.023 0.000 0.980 305 Q CA 1.429 57.215 55.803 -0.027 0.000 0.840 305 Q CB -0.101 28.621 28.738 -0.027 0.000 0.898 305 Q HN 0.372 nan 8.270 nan 0.000 0.424 306 E N 0.234 120.426 120.200 -0.015 0.000 2.107 306 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 306 E C 1.857 178.451 176.600 -0.010 0.000 0.982 306 E CA 0.999 57.397 56.400 -0.003 0.000 0.809 306 E CB -0.203 29.502 29.700 0.007 0.000 0.756 306 E HN 0.486 nan 8.360 nan 0.000 0.459 307 A N 1.042 123.853 122.820 -0.015 0.000 1.898 307 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 307 A C 2.192 179.745 177.584 -0.051 0.000 1.181 307 A CA 1.618 53.643 52.037 -0.019 0.000 0.620 307 A CB -0.381 18.616 19.000 -0.005 0.000 0.819 307 A HN 0.160 nan 8.150 nan 0.000 0.442 308 M N -0.104 119.457 119.600 -0.065 0.000 2.108 308 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 308 M C 2.046 178.255 176.300 -0.153 0.000 1.066 308 M CA 1.521 56.752 55.300 -0.115 0.000 1.107 308 M CB -0.544 31.995 32.600 -0.101 0.000 1.356 308 M HN 0.404 nan 8.290 nan 0.000 0.406 309 R N -1.137 119.301 120.500 -0.105 0.000 2.073 309 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 309 R C 2.367 178.597 176.300 -0.117 0.000 1.134 309 R CA 1.952 57.970 56.100 -0.136 0.000 0.952 309 R CB -0.544 29.739 30.300 -0.029 0.000 0.850 309 R HN 0.462 nan 8.270 nan 0.000 0.433 310 M N 0.577 120.173 119.600 -0.007 0.000 2.159 310 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 310 M C 2.026 178.311 176.300 -0.024 0.000 1.063 310 M CA 1.452 56.781 55.300 0.047 0.000 1.110 310 M CB -0.010 32.607 32.600 0.029 0.000 1.374 310 M HN 0.168 nan 8.290 nan 0.000 0.411 311 L N 0.593 121.756 121.223 -0.100 0.000 2.093 311 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 311 L C 1.961 178.718 176.870 -0.190 0.000 1.085 311 L CA 1.712 56.466 54.840 -0.144 0.000 0.755 311 L CB -0.397 41.559 42.059 -0.172 0.000 0.904 311 L HN 0.334 nan 8.230 nan 0.000 0.435 312 I N -1.490 118.915 120.570 -0.275 0.000 2.286 312 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 312 I C 2.349 178.350 176.117 -0.194 0.000 1.104 312 I CA 0.681 61.785 61.300 -0.328 0.000 1.397 312 I CB -0.538 37.205 38.000 -0.429 0.000 1.072 312 I HN 0.326 nan 8.210 nan 0.000 0.417 313 H N 0.473 119.507 119.070 -0.059 0.000 2.387 313 H HA -0.154 4.401 4.556 -0.000 0.000 0.299 313 H C 2.301 177.612 175.328 -0.029 0.000 1.099 313 H CA 1.569 57.599 56.048 -0.030 0.000 1.315 313 H CB -0.384 29.363 29.762 -0.025 0.000 1.380 313 H HN 0.381 nan 8.280 nan 0.000 0.513 314 M N -0.424 119.215 119.600 0.064 0.000 2.254 314 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 314 M C 2.300 178.603 176.300 0.006 0.000 1.066 314 M CA 1.168 56.480 55.300 0.019 0.000 1.123 314 M CB -0.007 32.580 32.600 -0.022 0.000 1.388 314 M HN 0.091 nan 8.290 nan 0.000 0.425 315 I N -0.063 120.501 120.570 -0.011 0.000 2.333 315 I HA -0.173 3.997 4.170 -0.000 0.000 0.246 315 I C 1.731 177.881 176.117 0.054 0.000 1.106 315 I CA 1.210 62.519 61.300 0.014 0.000 1.411 315 I CB -0.158 37.853 38.000 0.017 0.000 1.082 315 I HN 0.274 nan 8.210 nan 0.000 0.420 316 E N 0.665 120.902 120.200 0.061 0.000 2.479 316 E HA 0.125 4.475 4.350 -0.000 0.000 0.193 316 E C 1.041 177.680 176.600 0.066 0.000 1.049 316 E CA 0.423 56.867 56.400 0.073 0.000 0.870 316 E CB 0.324 30.074 29.700 0.082 0.000 0.944 316 E HN 0.513 nan 8.360 nan 0.000 0.492 317 G N 2.421 111.259 108.800 0.063 0.000 2.246 317 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.273 317 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.273 317 G C 0.756 175.690 174.900 0.058 0.000 1.055 317 G CA 0.808 45.940 45.100 0.053 0.000 0.851 317 G HN 0.390 nan 8.290 nan 0.000 0.500 318 T N -3.102 111.510 114.554 0.096 0.000 3.085 318 T HA 0.611 4.961 4.350 -0.000 0.000 0.264 318 T C 1.042 175.738 174.700 -0.006 0.000 1.019 318 T CA 0.684 62.835 62.100 0.084 0.000 0.910 318 T CB 1.444 70.418 68.868 0.178 0.000 1.059 318 T HN 1.877 nan 8.240 nan 0.000 0.542 319 G N 0.460 109.267 108.800 0.012 0.000 2.451 319 G HA2 0.506 4.466 3.960 -0.000 0.000 0.292 319 G HA3 0.506 4.466 3.960 -0.000 0.000 0.292 319 G C -2.179 172.721 174.900 0.001 0.000 1.427 319 G CA -0.945 44.119 45.100 -0.060 0.000 0.792 319 G HN 0.135 nan 8.290 nan 0.000 0.498 320 N N -0.450 118.239 118.700 -0.019 0.000 2.432 320 N HA 0.719 5.459 4.740 -0.000 0.000 0.292 320 N C 0.316 175.828 175.510 0.002 0.000 1.193 320 N CA 0.115 53.163 53.050 -0.005 0.000 0.878 320 N CB 1.834 40.312 38.487 -0.014 0.000 1.252 320 N HN 0.906 nan 8.380 nan 0.000 0.520 321 A N 0.061 122.880 122.820 -0.002 0.000 2.477 321 A HA 0.463 4.782 4.320 -0.000 0.000 0.246 321 A C 0.461 178.041 177.584 -0.005 0.000 1.078 321 A CA 0.515 52.549 52.037 -0.005 0.000 0.770 321 A CB -0.071 18.921 19.000 -0.013 0.000 1.011 321 A HN 0.524 nan 8.150 nan 0.000 0.494 322 T N 0.296 114.848 114.554 -0.003 0.000 2.762 322 T HA 0.423 4.773 4.350 -0.000 0.000 0.301 322 T C -1.188 173.512 174.700 -0.000 0.000 1.299 322 T CA -0.553 61.545 62.100 -0.003 0.000 1.005 322 T CB 1.271 70.137 68.868 -0.003 0.000 1.377 322 T HN 0.795 nan 8.240 nan 0.000 0.504 323 E N 2.027 122.227 120.200 0.001 0.000 2.174 323 E HA 0.526 4.876 4.350 -0.000 0.000 0.282 323 E C -1.019 175.586 176.600 0.009 0.000 0.992 323 E CA -0.374 56.029 56.400 0.005 0.000 0.803 323 E CB 0.799 30.501 29.700 0.004 0.000 1.090 323 E HN 0.487 nan 8.360 nan 0.000 0.396 324 M N 3.957 123.565 119.600 0.014 0.000 2.311 324 M HA 0.409 4.888 4.480 -0.000 0.000 0.325 324 M C -0.737 175.577 176.300 0.023 0.000 1.061 324 M CA -0.831 54.479 55.300 0.017 0.000 0.957 324 M CB 1.660 34.271 32.600 0.018 0.000 1.646 324 M HN 0.274 nan 8.290 nan 0.000 0.434 325 R N 4.397 124.911 120.500 0.024 0.000 2.310 325 R HA 0.576 4.916 4.340 -0.000 0.000 0.324 325 R C -1.289 175.030 176.300 0.032 0.000 0.955 325 R CA -0.453 55.666 56.100 0.031 0.000 0.830 325 R CB 0.924 31.241 30.300 0.029 0.000 1.154 325 R HN 0.733 nan 8.270 nan 0.000 0.458 326 L N 2.169 123.416 121.223 0.041 0.000 2.325 326 L HA 0.328 4.668 4.340 -0.000 0.000 0.279 326 L C 0.973 177.866 176.870 0.038 0.000 1.054 326 L CA -0.655 54.206 54.840 0.035 0.000 0.804 326 L CB 1.385 43.465 42.059 0.035 0.000 1.200 326 L HN 0.410 nan 8.230 nan 0.000 0.436 327 Q N 2.343 122.158 119.800 0.024 0.000 2.263 327 Q HA 0.072 4.412 4.340 -0.000 0.000 0.289 327 Q C -0.442 175.569 176.000 0.018 0.000 1.061 327 Q CA -0.149 55.665 55.803 0.018 0.000 0.927 327 Q CB 0.815 29.558 28.738 0.007 0.000 1.154 327 Q HN 0.715 nan 8.270 nan 0.000 0.378 328 T N 1.879 116.443 114.554 0.017 0.000 2.944 328 T HA 0.649 4.999 4.350 -0.000 0.000 0.284 328 T C -0.454 174.234 174.700 -0.019 0.000 1.010 328 T CA -1.067 61.033 62.100 -0.000 0.000 1.025 328 T CB 1.513 70.377 68.868 -0.006 0.000 1.079 328 T HN 0.802 nan 8.240 nan 0.000 0.516 329 R N 1.199 121.678 120.500 -0.036 0.000 2.628 329 R HA 0.546 4.886 4.340 -0.000 0.000 0.288 329 R C -1.655 174.633 176.300 -0.021 0.000 0.980 329 R CA -0.969 55.115 56.100 -0.026 0.000 0.891 329 R CB 1.348 31.622 30.300 -0.043 0.000 1.188 329 R HN 0.696 nan 8.270 nan 0.000 0.450 330 F N 3.890 123.731 119.950 -0.183 0.000 2.427 330 F HA 0.386 4.913 4.527 0.000 0.000 0.352 330 F C -0.809 174.835 175.800 -0.260 0.000 1.100 330 F CA -0.444 57.415 58.000 -0.235 0.000 1.191 330 F CB 1.207 40.083 39.000 -0.205 0.000 1.128 330 F HN 0.207 nan 8.300 nan 0.000 0.533 331 V N 5.460 124.853 119.914 -0.870 0.000 2.443 331 V HA 0.143 4.263 4.120 -0.000 0.000 0.293 331 V C 0.494 175.863 176.094 -1.208 0.000 1.021 331 V CA -0.169 61.620 62.300 -0.853 0.000 0.848 331 V CB 1.405 32.809 31.823 -0.699 0.000 0.998 331 V HN 0.917 nan 8.190 nan 0.000 0.424 332 T N 0.147 114.130 114.554 -0.953 0.000 3.037 332 T HA 0.242 4.591 4.350 -0.000 0.000 0.251 332 T C 0.514 174.983 174.700 -0.384 0.000 1.079 332 T CA 0.547 62.207 62.100 -0.734 0.000 1.067 332 T CB -0.108 68.473 68.868 -0.479 0.000 0.948 332 T HN 0.840 nan 8.240 nan 0.000 0.496 333 H N 0.000 118.927 119.070 -0.239 0.000 2.539 333 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 333 H CA 0.000 55.961 56.048 -0.146 0.000 1.023 333 H CB 0.000 29.677 29.762 -0.142 0.000 1.292 333 H HN 0.000 nan 8.280 nan 0.000 0.496