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 2ja9_1_A DATA FIRST_RESID 62 DATA SEQUENCE KRYIPSVNDF VIGVIIGTFS DSYKVSLQNF SSSVSLSYMA FPNASKKNRP DATA SEQUENCE TLQVGDLVYA RVCTAEKELE AEIECFDSTT GRDAGFGILE DGMIIDVNLN DATA SEQUENCE FARQLLFNND FPLLKVLAAH TKFEVAIGLN GKIWVKCEEL SNTLACYRTI DATA SEQUENCE MECCQKNDTA AFKDIAKRQF KEILT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 62 K C 0.000 176.644 176.600 0.073 0.000 0.988 62 K CA 0.000 56.317 56.287 0.049 0.000 0.838 62 K CB 0.000 32.532 32.500 0.053 0.000 1.064 63 R N 1.253 121.796 120.500 0.072 0.000 2.560 63 R HA 0.284 4.624 4.340 -0.000 0.000 0.270 63 R C -0.868 175.509 176.300 0.129 0.000 1.074 63 R CA -0.143 56.022 56.100 0.108 0.000 1.140 63 R CB 0.030 30.387 30.300 0.096 0.000 1.073 63 R HN 0.380 nan 8.270 nan 0.000 0.527 64 Y N 1.414 121.747 120.300 0.054 0.000 2.526 64 Y HA 0.400 4.950 4.550 -0.000 0.000 0.330 64 Y C -0.101 175.824 175.900 0.041 0.000 1.156 64 Y CA -0.322 57.808 58.100 0.051 0.000 1.419 64 Y CB 0.414 38.909 38.460 0.059 0.000 1.250 64 Y HN 0.522 nan 8.280 nan 0.000 0.540 65 I N 9.544 129.671 120.570 -0.740 0.000 2.355 65 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 65 I C -2.251 173.267 176.117 -0.999 0.000 0.999 65 I CA -2.323 58.599 61.300 -0.631 0.000 1.163 65 I CB 1.391 39.216 38.000 -0.293 0.000 1.316 65 I HN 0.546 nan 8.210 nan 0.000 0.454 66 P HA 0.000 nan 4.420 nan 0.000 0.260 66 P C -0.571 176.614 177.300 -0.191 0.000 1.185 66 P CA 0.182 63.080 63.100 -0.337 0.000 0.763 66 P CB 0.428 32.086 31.700 -0.071 0.000 0.776 67 S N 2.059 117.706 115.700 -0.088 0.000 2.568 67 S HA 0.475 4.945 4.470 -0.000 0.000 0.293 67 S C -0.325 174.274 174.600 -0.000 0.000 1.089 67 S CA -0.862 57.311 58.200 -0.045 0.000 0.945 67 S CB 0.932 64.104 63.200 -0.046 0.000 1.077 67 S HN 0.071 nan 8.310 nan 0.000 0.485 68 V N 4.001 123.904 119.914 -0.018 0.000 2.694 68 V HA 0.159 4.279 4.120 -0.000 0.000 0.306 68 V C 0.758 176.843 176.094 -0.015 0.000 1.054 68 V CA 0.582 62.870 62.300 -0.020 0.000 1.161 68 V CB -0.434 31.372 31.823 -0.029 0.000 0.916 68 V HN 1.090 nan 8.190 nan 0.000 0.490 69 N N 1.007 119.697 118.700 -0.016 0.000 2.980 69 N HA -0.146 4.594 4.740 -0.000 0.000 0.219 69 N C 0.044 175.534 175.510 -0.034 0.000 0.883 69 N CA 1.079 54.118 53.050 -0.018 0.000 1.018 69 N CB -0.980 37.485 38.487 -0.036 0.000 1.041 69 N HN 0.816 nan 8.380 nan 0.000 0.592 70 D N 1.072 121.489 120.400 0.029 0.000 2.458 70 D HA 0.100 4.740 4.640 -0.000 0.000 0.243 70 D C 0.361 176.753 176.300 0.153 0.000 1.146 70 D CA 0.378 54.422 54.000 0.074 0.000 0.877 70 D CB 0.085 41.011 40.800 0.210 0.000 1.176 70 D HN -0.014 nan 8.370 nan 0.000 0.461 71 F N 1.805 121.756 119.950 0.002 0.000 2.427 71 F HA 0.309 4.836 4.527 -0.000 0.000 0.352 71 F C 0.798 176.544 175.800 -0.090 0.000 1.100 71 F CA -1.139 56.792 58.000 -0.115 0.000 1.191 71 F CB 0.382 39.340 39.000 -0.070 0.000 1.128 71 F HN -0.016 nan 8.300 nan 0.000 0.533 72 V N 1.921 121.848 119.914 0.022 0.000 3.007 72 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 72 V C -0.732 175.425 176.094 0.105 0.000 1.120 72 V CA -1.060 61.255 62.300 0.025 0.000 0.980 72 V CB 2.415 34.218 31.823 -0.033 0.000 1.033 72 V HN 0.526 nan 8.190 nan 0.000 0.429 73 I N 2.522 123.175 120.570 0.137 0.000 2.362 73 I HA 0.774 4.944 4.170 -0.000 0.000 0.289 73 I C 0.698 176.854 176.117 0.064 0.000 0.994 73 I CA -0.164 61.230 61.300 0.156 0.000 1.158 73 I CB 1.571 39.670 38.000 0.166 0.000 1.315 73 I HN 1.004 nan 8.210 nan 0.000 0.451 74 G N 4.527 113.355 108.800 0.047 0.000 2.685 74 G HA2 0.650 4.610 3.960 -0.000 0.000 0.298 74 G HA3 0.650 4.610 3.960 -0.000 0.000 0.298 74 G C -1.599 173.314 174.900 0.022 0.000 1.277 74 G CA -0.575 44.545 45.100 0.033 0.000 0.986 74 G HN 0.360 nan 8.290 nan 0.000 0.487 75 V N 0.863 120.791 119.914 0.023 0.000 2.540 75 V HA 0.496 4.616 4.120 -0.000 0.000 0.302 75 V C -0.518 175.589 176.094 0.021 0.000 1.035 75 V CA -1.118 61.190 62.300 0.013 0.000 0.873 75 V CB 1.406 33.239 31.823 0.016 0.000 0.992 75 V HN 0.545 nan 8.190 nan 0.000 0.428 76 I N 7.918 128.488 120.570 -0.001 0.000 2.581 76 I HA 0.112 4.282 4.170 -0.000 0.000 0.285 76 I C 1.131 177.288 176.117 0.065 0.000 1.129 76 I CA 0.628 61.943 61.300 0.025 0.000 1.397 76 I CB 0.547 38.512 38.000 -0.059 0.000 1.399 76 I HN 0.774 nan 8.210 nan 0.000 0.537 77 I N 2.639 123.276 120.570 0.111 0.000 4.057 77 I HA 0.562 4.732 4.170 -0.000 0.000 0.334 77 I C 0.689 176.892 176.117 0.143 0.000 1.308 77 I CA -0.009 61.353 61.300 0.103 0.000 1.125 77 I CB 0.673 38.726 38.000 0.087 0.000 1.034 77 I HN 0.503 nan 8.210 nan 0.000 0.401 78 G N 1.052 109.985 108.800 0.222 0.000 2.667 78 G HA2 0.501 4.461 3.960 -0.000 0.000 0.294 78 G HA3 0.501 4.461 3.960 -0.000 0.000 0.294 78 G C -1.090 173.963 174.900 0.255 0.000 1.467 78 G CA -0.190 45.017 45.100 0.179 0.000 0.852 78 G HN 0.127 nan 8.290 nan 0.000 0.521 79 T N -0.871 113.656 114.554 -0.044 0.000 2.792 79 T HA 0.799 5.149 4.350 -0.000 0.000 0.280 79 T C -0.658 173.841 174.700 -0.335 0.000 0.990 79 T CA -0.592 61.542 62.100 0.057 0.000 0.960 79 T CB 1.167 70.100 68.868 0.107 0.000 0.939 79 T HN 0.291 nan 8.240 nan 0.000 0.439 80 F N 0.706 120.663 119.950 0.012 0.000 2.790 80 F HA 0.512 5.039 4.527 -0.000 0.000 0.386 80 F C 2.192 177.939 175.800 -0.088 0.000 1.206 80 F CA -0.825 57.142 58.000 -0.054 0.000 1.109 80 F CB 1.000 39.941 39.000 -0.099 0.000 1.469 80 F HN 0.652 nan 8.300 nan 0.000 0.513 81 S N -0.355 115.407 115.700 0.104 0.000 2.383 81 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 81 S C 0.592 175.155 174.600 -0.063 0.000 1.026 81 S CA 1.713 59.939 58.200 0.045 0.000 0.981 81 S CB -0.533 62.689 63.200 0.038 0.000 0.818 81 S HN 0.728 nan 8.310 nan 0.000 0.472 82 D N 0.093 120.288 120.400 -0.341 0.000 2.594 82 D HA 0.304 4.944 4.640 -0.000 0.000 0.256 82 D C 0.022 175.673 176.300 -1.081 0.000 1.393 82 D CA 0.093 53.759 54.000 -0.556 0.000 0.797 82 D CB 0.189 40.875 40.800 -0.191 0.000 1.110 82 D HN 0.477 nan 8.370 nan 0.000 0.495 83 S N -1.701 113.114 115.700 -1.475 0.000 2.595 83 S HA 0.540 5.010 4.470 -0.000 0.000 0.270 83 S C -1.547 172.760 174.600 -0.488 0.000 1.145 83 S CA -1.044 56.600 58.200 -0.926 0.000 0.825 83 S CB 0.645 63.653 63.200 -0.321 0.000 1.107 83 S HN -0.003 nan 8.310 nan 0.000 0.461 84 Y N 1.092 121.488 120.300 0.161 0.000 2.352 84 Y HA 0.622 5.172 4.550 -0.000 0.000 0.326 84 Y C 0.650 176.674 175.900 0.207 0.000 1.166 84 Y CA -0.655 57.626 58.100 0.302 0.000 1.182 84 Y CB 1.148 39.795 38.460 0.313 0.000 1.216 84 Y HN 0.774 nan 8.280 nan 0.000 0.474 85 K N 2.159 122.831 120.400 0.453 0.000 2.201 85 K HA 0.638 4.958 4.320 -0.000 0.000 0.278 85 K C -1.623 175.119 176.600 0.236 0.000 1.027 85 K CA -0.355 56.093 56.287 0.268 0.000 0.909 85 K CB 0.626 33.321 32.500 0.324 0.000 1.062 85 K HN 0.545 nan 8.250 nan 0.000 0.465 86 V N 2.504 122.508 119.914 0.149 0.000 2.709 86 V HA 0.254 4.374 4.120 -0.000 0.000 0.308 86 V C -0.642 175.497 176.094 0.076 0.000 1.062 86 V CA -0.915 61.450 62.300 0.109 0.000 0.901 86 V CB 1.796 33.677 31.823 0.096 0.000 1.003 86 V HN 0.827 nan 8.190 nan 0.000 0.425 87 S N 3.722 119.458 115.700 0.060 0.000 2.442 87 S HA 0.584 5.054 4.470 -0.000 0.000 0.297 87 S C 0.616 175.245 174.600 0.048 0.000 1.131 87 S CA -0.620 57.609 58.200 0.048 0.000 1.092 87 S CB 0.848 64.062 63.200 0.025 0.000 0.998 87 S HN 0.617 nan 8.310 nan 0.000 0.478 88 L N 3.742 125.005 121.223 0.066 0.000 2.354 88 L HA 0.288 4.628 4.340 -0.000 0.000 0.212 88 L C 0.945 177.851 176.870 0.060 0.000 1.091 88 L CA 0.072 54.949 54.840 0.062 0.000 0.828 88 L CB -0.166 41.956 42.059 0.104 0.000 0.973 88 L HN 0.730 nan 8.230 nan 0.000 0.461 89 Q N -1.099 118.749 119.800 0.079 0.000 2.522 89 Q HA 0.313 4.653 4.340 -0.000 0.000 0.285 89 Q C -1.382 174.643 176.000 0.041 0.000 0.982 89 Q CA -0.931 54.917 55.803 0.075 0.000 0.805 89 Q CB 1.275 30.088 28.738 0.124 0.000 1.457 89 Q HN -0.092 nan 8.270 nan 0.000 0.394 90 N N 1.026 119.725 118.700 -0.002 0.000 2.441 90 N HA 0.150 4.890 4.740 -0.000 0.000 0.251 90 N C -0.267 175.207 175.510 -0.059 0.000 1.242 90 N CA 0.393 53.316 53.050 -0.213 0.000 0.898 90 N CB -0.219 38.035 38.487 -0.387 0.000 1.100 90 N HN 0.717 nan 8.380 nan 0.000 0.443 91 F N -2.244 117.733 119.950 0.045 0.000 3.006 91 F HA -0.279 4.248 4.527 -0.000 0.000 0.289 91 F C 0.299 176.124 175.800 0.042 0.000 0.772 91 F CA 0.365 58.389 58.000 0.040 0.000 1.162 91 F CB -2.130 36.892 39.000 0.035 0.000 1.382 91 F HN 0.152 nan 8.300 nan 0.000 0.406 92 S N -1.238 114.546 115.700 0.139 0.000 2.600 92 S HA 0.658 5.128 4.470 -0.000 0.000 0.300 92 S C 0.208 174.851 174.600 0.073 0.000 1.087 92 S CA -0.758 57.509 58.200 0.112 0.000 0.965 92 S CB 2.067 65.340 63.200 0.122 0.000 1.089 92 S HN 0.119 nan 8.310 nan 0.000 0.496 93 S N 2.464 118.200 115.700 0.060 0.000 2.560 93 S HA 0.198 4.668 4.470 -0.000 0.000 0.284 93 S C 0.711 175.336 174.600 0.042 0.000 1.327 93 S CA -0.498 57.726 58.200 0.040 0.000 1.055 93 S CB 0.218 63.432 63.200 0.024 0.000 0.868 93 S HN 0.790 nan 8.310 nan 0.000 0.506 94 S N 1.673 117.392 115.700 0.031 0.000 2.624 94 S HA 0.580 5.049 4.470 -0.000 0.000 0.263 94 S C 0.234 174.851 174.600 0.028 0.000 1.287 94 S CA -0.739 57.483 58.200 0.037 0.000 0.990 94 S CB 0.618 63.840 63.200 0.036 0.000 0.950 94 S HN 0.769 nan 8.310 nan 0.000 0.561 95 V N -1.795 118.143 119.914 0.040 0.000 3.166 95 V HA 0.882 5.002 4.120 -0.000 0.000 0.317 95 V C -0.105 176.006 176.094 0.027 0.000 1.136 95 V CA -0.791 61.526 62.300 0.028 0.000 1.035 95 V CB 1.472 33.321 31.823 0.042 0.000 1.110 95 V HN 0.984 nan 8.190 nan 0.000 0.450 96 S N 1.237 116.944 115.700 0.012 0.000 2.473 96 S HA 0.723 5.193 4.470 -0.000 0.000 0.307 96 S C -1.111 173.514 174.600 0.041 0.000 1.094 96 S CA -0.542 57.665 58.200 0.012 0.000 1.070 96 S CB 1.046 64.222 63.200 -0.040 0.000 1.019 96 S HN 1.152 nan 8.310 nan 0.000 0.480 97 L N 5.379 126.673 121.223 0.118 0.000 2.353 97 L HA 0.547 4.887 4.340 -0.000 0.000 0.270 97 L C 0.105 177.106 176.870 0.219 0.000 1.003 97 L CA 0.024 54.970 54.840 0.177 0.000 0.862 97 L CB 1.115 43.356 42.059 0.303 0.000 1.221 97 L HN 0.692 nan 8.230 nan 0.000 0.430 98 S N 3.220 118.988 115.700 0.113 0.000 2.560 98 S HA 0.055 4.525 4.470 -0.000 0.000 0.284 98 S C 1.062 175.873 174.600 0.351 0.000 1.327 98 S CA 0.046 58.300 58.200 0.089 0.000 1.055 98 S CB 0.343 63.580 63.200 0.061 0.000 0.868 98 S HN 0.533 nan 8.310 nan 0.000 0.506 99 Y N 2.943 123.338 120.300 0.159 0.000 2.483 99 Y HA -0.011 4.539 4.550 -0.000 0.000 0.291 99 Y C 1.985 178.045 175.900 0.266 0.000 1.143 99 Y CA 0.521 58.737 58.100 0.194 0.000 1.289 99 Y CB -0.447 38.003 38.460 -0.017 0.000 0.983 99 Y HN 0.585 nan 8.280 nan 0.000 0.556 100 M N -1.107 118.686 119.600 0.322 0.000 2.556 100 M HA 0.179 4.659 4.480 -0.000 0.000 0.245 100 M C 1.344 177.746 176.300 0.169 0.000 1.128 100 M CA 0.285 55.704 55.300 0.198 0.000 1.069 100 M CB -0.868 31.788 32.600 0.094 0.000 1.469 100 M HN 0.127 nan 8.290 nan 0.000 0.494 101 A N 0.255 123.213 122.820 0.230 0.000 3.019 101 A HA 0.464 4.784 4.320 -0.000 0.000 0.262 101 A C -0.421 177.066 177.584 -0.162 0.000 1.509 101 A CA -0.158 51.931 52.037 0.087 0.000 1.159 101 A CB -0.819 18.187 19.000 0.010 0.000 1.042 101 A HN 0.255 nan 8.150 nan 0.000 0.641 102 F N -1.425 118.562 119.950 0.061 0.000 2.629 102 F HA 0.486 5.013 4.527 -0.000 0.000 0.316 102 F C -2.497 173.223 175.800 -0.132 0.000 1.081 102 F CA -2.671 55.374 58.000 0.074 0.000 0.954 102 F CB 1.477 40.530 39.000 0.088 0.000 1.337 102 F HN -0.108 nan 8.300 nan 0.000 0.474 103 P HA 0.063 nan 4.420 nan 0.000 0.263 103 P C -0.493 176.801 177.300 -0.010 0.000 1.195 103 P CA 0.538 63.655 63.100 0.028 0.000 0.762 103 P CB 0.165 31.936 31.700 0.119 0.000 0.799 104 N N -0.008 118.643 118.700 -0.082 0.000 2.710 104 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 104 N C -0.146 175.343 175.510 -0.035 0.000 1.059 104 N CA 1.202 54.219 53.050 -0.055 0.000 0.720 104 N CB -1.570 36.905 38.487 -0.019 0.000 0.983 104 N HN 0.543 nan 8.380 nan 0.000 0.544 105 A N -0.135 122.660 122.820 -0.040 0.000 2.401 105 A HA 0.608 4.928 4.320 -0.000 0.000 0.259 105 A C 0.911 178.496 177.584 0.002 0.000 1.103 105 A CA 0.555 52.601 52.037 0.015 0.000 0.789 105 A CB 0.551 19.610 19.000 0.099 0.000 1.035 105 A HN 0.583 nan 8.150 nan 0.000 0.491 106 S N 1.554 117.260 115.700 0.011 0.000 2.794 106 S HA 0.494 4.964 4.470 -0.000 0.000 0.299 106 S C 0.465 175.077 174.600 0.019 0.000 1.179 106 S CA -0.570 57.637 58.200 0.012 0.000 0.838 106 S CB 0.976 64.176 63.200 -0.001 0.000 1.206 106 S HN 0.531 nan 8.310 nan 0.000 0.523 107 K N 0.469 120.880 120.400 0.019 0.000 2.211 107 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 107 K C 2.102 178.702 176.600 0.000 0.000 1.050 107 K CA 1.066 57.366 56.287 0.020 0.000 0.945 107 K CB -0.186 32.327 32.500 0.021 0.000 0.732 107 K HN 0.382 nan 8.250 nan 0.000 0.451 108 K N 0.405 120.801 120.400 -0.007 0.000 2.021 108 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 108 K C 0.990 177.572 176.600 -0.029 0.000 1.047 108 K CA 0.881 57.157 56.287 -0.017 0.000 0.943 108 K CB -0.573 31.918 32.500 -0.014 0.000 0.725 108 K HN 0.182 nan 8.250 nan 0.000 0.439 109 N N 2.016 120.701 118.700 -0.025 0.000 2.739 109 N HA 0.012 4.752 4.740 -0.000 0.000 0.266 109 N C -0.550 174.928 175.510 -0.054 0.000 1.168 109 N CA -0.005 53.023 53.050 -0.036 0.000 1.055 109 N CB -0.218 38.256 38.487 -0.022 0.000 1.393 109 N HN 0.148 nan 8.380 nan 0.000 0.514 110 R N 2.616 123.060 120.500 -0.094 0.000 2.474 110 R HA 0.493 4.833 4.340 -0.000 0.000 0.295 110 R C -2.266 173.880 176.300 -0.257 0.000 0.980 110 R CA -1.466 54.538 56.100 -0.160 0.000 0.934 110 R CB 0.947 31.143 30.300 -0.172 0.000 1.101 110 R HN 0.360 nan 8.270 nan 0.000 0.469 111 P HA 0.079 nan 4.420 nan 0.000 0.272 111 P C -0.203 176.916 177.300 -0.301 0.000 1.240 111 P CA -0.025 62.783 63.100 -0.486 0.000 0.791 111 P CB 0.731 31.924 31.700 -0.845 0.000 0.978 112 T N -2.679 111.748 114.554 -0.211 0.000 3.296 112 T HA 0.327 4.677 4.350 -0.000 0.000 0.285 112 T C 0.592 175.247 174.700 -0.074 0.000 1.014 112 T CA -0.439 61.588 62.100 -0.122 0.000 0.920 112 T CB -0.667 68.136 68.868 -0.109 0.000 1.143 112 T HN 0.138 nan 8.240 nan 0.000 0.522 113 L N 2.140 123.322 121.223 -0.067 0.000 2.464 113 L HA 0.492 4.832 4.340 -0.000 0.000 0.264 113 L C 0.472 177.321 176.870 -0.034 0.000 1.199 113 L CA -0.573 54.176 54.840 -0.152 0.000 0.818 113 L CB 0.510 42.289 42.059 -0.467 0.000 1.102 113 L HN 0.472 nan 8.230 nan 0.000 0.473 114 Q N -0.158 119.608 119.800 -0.056 0.000 2.544 114 Q HA 0.533 4.873 4.340 -0.000 0.000 0.291 114 Q C -1.166 174.834 176.000 0.001 0.000 1.068 114 Q CA -1.113 54.700 55.803 0.017 0.000 0.785 114 Q CB 1.863 30.606 28.738 0.008 0.000 1.481 114 Q HN 0.238 nan 8.270 nan 0.000 0.430 115 V N 1.377 121.311 119.914 0.034 0.000 2.617 115 V HA 0.218 4.338 4.120 -0.000 0.000 0.304 115 V C 1.351 177.449 176.094 0.007 0.000 1.040 115 V CA 2.142 64.460 62.300 0.030 0.000 1.149 115 V CB 0.025 31.866 31.823 0.030 0.000 0.914 115 V HN 1.111 nan 8.190 nan 0.000 0.487 116 G N 3.710 112.512 108.800 0.004 0.000 2.213 116 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.236 116 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.236 116 G C -0.066 174.828 174.900 -0.009 0.000 0.991 116 G CA -0.007 45.093 45.100 0.000 0.000 0.629 116 G HN 0.665 nan 8.290 nan 0.000 0.517 117 D N 0.741 121.124 120.400 -0.029 0.000 2.345 117 D HA 0.503 5.143 4.640 -0.000 0.000 0.247 117 D C 0.524 176.796 176.300 -0.047 0.000 1.108 117 D CA -0.098 53.875 54.000 -0.046 0.000 0.894 117 D CB 1.223 41.974 40.800 -0.082 0.000 1.203 117 D HN 0.075 nan 8.370 nan 0.000 0.430 118 L N 1.698 122.893 121.223 -0.047 0.000 2.334 118 L HA 0.422 4.762 4.340 -0.000 0.000 0.277 118 L C 0.037 176.853 176.870 -0.090 0.000 1.075 118 L CA -0.544 54.262 54.840 -0.056 0.000 0.804 118 L CB 1.386 43.409 42.059 -0.059 0.000 1.174 118 L HN 0.074 nan 8.230 nan 0.000 0.438 119 V N 3.870 123.751 119.914 -0.054 0.000 2.760 119 V HA 0.444 4.564 4.120 -0.000 0.000 0.309 119 V C -1.525 174.603 176.094 0.057 0.000 1.077 119 V CA -0.649 61.639 62.300 -0.020 0.000 0.910 119 V CB 1.940 33.758 31.823 -0.008 0.000 1.008 119 V HN 0.581 nan 8.190 nan 0.000 0.424 120 Y N 5.238 125.485 120.300 -0.089 0.000 2.320 120 Y HA 0.824 5.374 4.550 -0.000 0.000 0.334 120 Y C 0.161 176.119 175.900 0.096 0.000 1.055 120 Y CA -0.089 58.002 58.100 -0.015 0.000 1.143 120 Y CB 1.421 39.837 38.460 -0.074 0.000 1.193 120 Y HN 0.964 nan 8.280 nan 0.000 0.477 121 A N 5.883 128.546 122.820 -0.262 0.000 2.588 121 A HA 0.786 5.106 4.320 -0.000 0.000 0.290 121 A C -1.572 175.609 177.584 -0.671 0.000 1.136 121 A CA -1.118 50.624 52.037 -0.492 0.000 0.681 121 A CB 1.658 20.482 19.000 -0.293 0.000 1.282 121 A HN 0.727 nan 8.150 nan 0.000 0.421 122 R N 0.610 120.624 120.500 -0.811 0.000 2.480 122 R HA 0.596 4.936 4.340 -0.000 0.000 0.306 122 R C -1.561 174.577 176.300 -0.270 0.000 0.958 122 R CA -0.444 55.366 56.100 -0.484 0.000 0.861 122 R CB 1.528 31.375 30.300 -0.755 0.000 1.171 122 R HN 0.526 nan 8.270 nan 0.000 0.445 123 V N 5.738 125.596 119.914 -0.094 0.000 2.479 123 V HA -0.047 4.073 4.120 -0.000 0.000 0.281 123 V C 1.316 177.361 176.094 -0.082 0.000 1.031 123 V CA -0.185 62.081 62.300 -0.056 0.000 1.038 123 V CB 0.387 32.226 31.823 0.027 0.000 0.981 123 V HN 1.065 nan 8.190 nan 0.000 0.478 124 C N 1.798 121.039 119.300 -0.099 0.000 2.689 124 C HA 0.365 4.825 4.460 -0.000 0.000 0.336 124 C C 1.069 176.025 174.990 -0.057 0.000 1.304 124 C CA 0.483 59.444 59.018 -0.096 0.000 1.860 124 C CB -0.437 27.230 27.740 -0.123 0.000 2.405 124 C HN 0.828 nan 8.230 nan 0.000 0.557 125 T N -1.524 113.002 114.554 -0.046 0.000 2.912 125 T HA 0.714 5.064 4.350 -0.000 0.000 0.299 125 T C -0.734 173.947 174.700 -0.032 0.000 1.052 125 T CA 0.486 62.566 62.100 -0.035 0.000 0.996 125 T CB 1.750 70.600 68.868 -0.030 0.000 1.070 125 T HN 1.199 nan 8.240 nan 0.000 0.465 126 A N 2.232 125.032 122.820 -0.032 0.000 3.415 126 A HA 0.509 4.829 4.320 -0.000 0.000 0.244 126 A C 0.087 177.648 177.584 -0.037 0.000 0.988 126 A CA -0.628 51.388 52.037 -0.036 0.000 0.991 126 A CB 0.166 19.140 19.000 -0.043 0.000 1.240 126 A HN 0.734 nan 8.150 nan 0.000 0.541 127 E N 1.408 121.588 120.200 -0.032 0.000 2.404 127 E HA 0.303 4.653 4.350 -0.000 0.000 0.261 127 E C 0.750 177.331 176.600 -0.031 0.000 1.074 127 E CA 0.183 56.565 56.400 -0.030 0.000 0.917 127 E CB 0.467 30.151 29.700 -0.026 0.000 0.965 127 E HN 0.599 nan 8.360 nan 0.000 0.433 128 K N 1.355 121.737 120.400 -0.029 0.000 2.436 128 K HA 0.308 4.628 4.320 -0.000 0.000 0.282 128 K C 0.848 177.433 176.600 -0.025 0.000 1.044 128 K CA 0.788 57.058 56.287 -0.028 0.000 1.028 128 K CB -1.131 nan 32.500 nan 0.000 0.919 128 K HN 0.670 nan 8.250 nan 0.000 0.474 129 E N -0.271 119.914 120.200 -0.025 0.000 3.181 129 E HA -0.094 4.256 4.350 -0.000 0.000 0.293 129 E C -0.111 176.476 176.600 -0.023 0.000 0.936 129 E CA 1.435 57.822 56.400 -0.021 0.000 0.975 129 E CB -2.628 nan 29.700 nan 0.000 1.496 129 E HN 0.886 nan 8.360 nan 0.000 0.429 130 L N -0.297 120.910 121.223 -0.026 0.000 2.354 130 L HA 0.574 4.914 4.340 -0.000 0.000 0.264 130 L C 0.474 177.326 176.870 -0.029 0.000 1.008 130 L CA -0.717 54.106 54.840 -0.028 0.000 0.819 130 L CB 2.124 44.166 42.059 -0.029 0.000 1.339 130 L HN 0.366 nan 8.230 nan 0.000 0.420 131 E N 1.269 121.450 120.200 -0.033 0.000 2.417 131 E HA 0.334 4.684 4.350 -0.000 0.000 0.261 131 E C -0.459 176.124 176.600 -0.029 0.000 1.000 131 E CA -0.295 56.086 56.400 -0.032 0.000 0.919 131 E CB 0.886 30.559 29.700 -0.046 0.000 0.955 131 E HN 0.652 nan 8.360 nan 0.000 0.455 132 A N 4.808 127.617 122.820 -0.019 0.000 2.366 132 A HA 0.178 4.498 4.320 -0.000 0.000 0.249 132 A C -0.245 177.329 177.584 -0.016 0.000 1.084 132 A CA -0.060 51.967 52.037 -0.017 0.000 0.794 132 A CB 0.501 19.497 19.000 -0.006 0.000 1.034 132 A HN 0.767 nan 8.150 nan 0.000 0.491 133 E N -0.247 119.939 120.200 -0.022 0.000 2.266 133 E HA 0.570 4.920 4.350 -0.000 0.000 0.268 133 E C -0.855 175.717 176.600 -0.047 0.000 0.879 133 E CA -0.447 55.935 56.400 -0.029 0.000 0.762 133 E CB 2.086 31.767 29.700 -0.032 0.000 1.199 133 E HN 0.663 nan 8.360 nan 0.000 0.422 134 I N -1.847 118.688 120.570 -0.058 0.000 2.957 134 I HA 0.623 4.793 4.170 -0.000 0.000 0.310 134 I C -0.596 175.415 176.117 -0.178 0.000 1.063 134 I CA -0.847 60.380 61.300 -0.123 0.000 1.033 134 I CB 2.086 40.022 38.000 -0.108 0.000 1.230 134 I HN 0.376 nan 8.210 nan 0.000 0.447 135 E N 2.129 122.135 120.200 -0.323 0.000 2.367 135 E HA 0.447 4.797 4.350 -0.000 0.000 0.273 135 E C -1.595 174.644 176.600 -0.601 0.000 0.903 135 E CA -0.848 55.319 56.400 -0.389 0.000 0.764 135 E CB 2.430 31.890 29.700 -0.400 0.000 1.252 135 E HN 0.660 nan 8.360 nan 0.000 0.446 136 C N 2.554 121.550 119.300 -0.508 0.000 2.808 136 C HA 0.437 4.897 4.460 -0.000 0.000 0.261 136 C C -0.934 174.087 174.990 0.053 0.000 1.574 136 C CA -0.712 58.085 59.018 -0.368 0.000 1.611 136 C CB -1.796 25.673 27.740 -0.451 0.000 2.726 136 C HN 0.531 nan 8.230 nan 0.000 0.528 137 F N -1.821 118.043 119.950 -0.143 0.000 2.713 137 F HA 0.569 5.096 4.527 -0.000 0.000 0.311 137 F C -1.085 174.802 175.800 0.145 0.000 1.141 137 F CA -1.209 56.846 58.000 0.090 0.000 0.939 137 F CB 0.556 39.574 39.000 0.030 0.000 1.325 137 F HN -0.086 nan 8.300 nan 0.000 0.453 138 D N 1.151 121.696 120.400 0.242 0.000 2.277 138 D HA 0.213 4.853 4.640 -0.000 0.000 0.249 138 D C 0.540 176.899 176.300 0.098 0.000 1.134 138 D CA 0.156 54.237 54.000 0.134 0.000 0.863 138 D CB 2.016 42.921 40.800 0.174 0.000 1.143 138 D HN 0.654 nan 8.370 nan 0.000 0.458 139 S N 2.238 117.896 115.700 -0.070 0.000 2.399 139 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 139 S C 1.779 176.460 174.600 0.135 0.000 1.022 139 S CA 1.186 59.403 58.200 0.028 0.000 0.983 139 S CB 0.106 63.280 63.200 -0.044 0.000 0.803 139 S HN 0.606 nan 8.310 nan 0.000 0.480 140 T N 1.884 116.504 114.554 0.108 0.000 2.781 140 T HA -0.060 4.290 4.350 -0.000 0.000 0.252 140 T C 2.431 177.199 174.700 0.114 0.000 1.039 140 T CA 1.674 63.834 62.100 0.099 0.000 1.147 140 T CB -0.785 68.130 68.868 0.079 0.000 0.865 140 T HN 0.692 nan 8.240 nan 0.000 0.423 141 T N -0.900 113.728 114.554 0.123 0.000 3.043 141 T HA 0.319 4.669 4.350 -0.000 0.000 0.263 141 T C 1.955 176.736 174.700 0.135 0.000 1.094 141 T CA 1.026 63.192 62.100 0.111 0.000 1.127 141 T CB -0.438 68.486 68.868 0.093 0.000 0.905 141 T HN 0.616 nan 8.240 nan 0.000 0.490 142 G N 1.800 110.731 108.800 0.217 0.000 2.162 142 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 142 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 142 G C 0.214 175.239 174.900 0.209 0.000 0.976 142 G CA 0.176 45.416 45.100 0.235 0.000 0.655 142 G HN 0.724 nan 8.290 nan 0.000 0.533 143 R N -0.059 120.562 120.500 0.202 0.000 2.607 143 R HA 0.486 4.826 4.340 -0.000 0.000 0.261 143 R C 1.504 177.929 176.300 0.209 0.000 1.051 143 R CA -0.082 56.114 56.100 0.160 0.000 1.110 143 R CB 0.420 30.780 30.300 0.101 0.000 1.158 143 R HN 0.310 nan 8.270 nan 0.000 0.543 144 D N 0.684 121.184 120.400 0.167 0.000 2.144 144 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 144 D C 0.676 177.033 176.300 0.094 0.000 0.984 144 D CA 1.097 55.211 54.000 0.190 0.000 0.834 144 D CB -0.023 40.865 40.800 0.147 0.000 0.955 144 D HN 0.623 nan 8.370 nan 0.000 0.465 145 A N -0.957 121.855 122.820 -0.013 0.000 2.799 145 A HA 0.031 4.351 4.320 -0.000 0.000 0.287 145 A C 1.791 179.123 177.584 -0.420 0.000 1.484 145 A CA 1.355 53.285 52.037 -0.177 0.000 0.813 145 A CB -2.082 16.819 19.000 -0.165 0.000 1.009 145 A HN 1.570 nan 8.150 nan 0.000 0.545 146 G N -3.678 104.968 108.800 -0.256 0.000 2.217 146 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.246 146 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.246 146 G C 0.108 174.900 174.900 -0.181 0.000 0.990 146 G CA 0.452 45.402 45.100 -0.250 0.000 0.627 146 G HN 1.337 nan 8.290 nan 0.000 0.522 147 F N 1.163 121.106 119.950 -0.011 0.000 2.406 147 F HA 0.567 5.094 4.527 -0.000 0.000 0.327 147 F C 1.343 177.153 175.800 0.016 0.000 1.153 147 F CA 0.989 58.961 58.000 -0.047 0.000 1.218 147 F CB 0.914 39.804 39.000 -0.183 0.000 1.215 147 F HN 1.048 nan 8.300 nan 0.000 0.570 148 G N 0.889 109.831 108.800 0.237 0.000 2.342 148 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.220 148 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.220 148 G C -1.100 173.842 174.900 0.071 0.000 1.243 148 G CA -0.830 44.392 45.100 0.204 0.000 1.083 148 G HN 0.812 nan 8.290 nan 0.000 0.500 149 I N 0.631 121.216 120.570 0.024 0.000 2.692 149 I HA 0.451 4.621 4.170 -0.000 0.000 0.284 149 I C 0.107 176.112 176.117 -0.187 0.000 1.159 149 I CA -0.379 60.880 61.300 -0.068 0.000 1.423 149 I CB 0.157 38.124 38.000 -0.055 0.000 1.380 149 I HN 0.428 nan 8.210 nan 0.000 0.580 150 L N 8.100 129.144 121.223 -0.298 0.000 2.294 150 L HA 0.452 4.792 4.340 -0.000 0.000 0.283 150 L C -0.586 176.159 176.870 -0.208 0.000 1.015 150 L CA -0.422 54.054 54.840 -0.606 0.000 0.831 150 L CB 1.145 42.487 42.059 -1.195 0.000 1.217 150 L HN 0.598 nan 8.230 nan 0.000 0.420 151 E N 2.875 123.081 120.200 0.010 0.000 2.212 151 E HA 0.265 4.615 4.350 -0.000 0.000 0.268 151 E C -0.775 176.015 176.600 0.318 0.000 0.902 151 E CA -0.737 55.754 56.400 0.151 0.000 0.779 151 E CB 1.635 31.381 29.700 0.077 0.000 1.172 151 E HN 0.493 nan 8.360 nan 0.000 0.409 152 D N 0.850 121.384 120.400 0.223 0.000 2.981 152 D HA -0.139 4.501 4.640 -0.000 0.000 0.223 152 D C 0.100 176.468 176.300 0.114 0.000 1.151 152 D CA 1.409 55.495 54.000 0.144 0.000 0.827 152 D CB -1.204 39.656 40.800 0.101 0.000 1.101 152 D HN 0.631 nan 8.370 nan 0.000 0.426 153 G N -0.984 107.941 108.800 0.208 0.000 3.075 153 G HA2 0.812 4.772 3.960 -0.000 0.000 0.253 153 G HA3 0.812 4.772 3.960 -0.000 0.000 0.253 153 G C -0.311 174.477 174.900 -0.187 0.000 1.353 153 G CA -0.670 44.284 45.100 -0.243 0.000 1.051 153 G HN 0.039 nan 8.290 nan 0.000 0.553 154 M N 0.255 119.616 119.600 -0.398 0.000 2.518 154 M HA 0.424 4.904 4.480 -0.000 0.000 0.300 154 M C -1.217 175.047 176.300 -0.060 0.000 1.175 154 M CA -0.698 54.483 55.300 -0.198 0.000 0.890 154 M CB 2.565 34.988 32.600 -0.295 0.000 1.710 154 M HN 0.129 nan 8.290 nan 0.000 0.453 155 I N 3.173 123.798 120.570 0.091 0.000 2.359 155 I HA 0.422 4.592 4.170 -0.000 0.000 0.294 155 I C -0.621 175.628 176.117 0.220 0.000 0.987 155 I CA -0.598 60.809 61.300 0.178 0.000 1.225 155 I CB 1.443 39.550 38.000 0.178 0.000 1.366 155 I HN 0.560 nan 8.210 nan 0.000 0.466 156 I N 5.245 125.911 120.570 0.161 0.000 2.362 156 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 156 I C 0.078 176.227 176.117 0.053 0.000 0.994 156 I CA -0.457 60.890 61.300 0.080 0.000 1.158 156 I CB 1.000 38.982 38.000 -0.030 0.000 1.315 156 I HN 0.325 nan 8.210 nan 0.000 0.451 157 D N 6.454 126.873 120.400 0.032 0.000 2.348 157 D HA 0.382 5.022 4.640 -0.000 0.000 0.253 157 D C -0.131 176.153 176.300 -0.027 0.000 1.161 157 D CA 0.174 54.188 54.000 0.023 0.000 0.876 157 D CB 1.747 42.566 40.800 0.032 0.000 1.160 157 D HN 0.351 nan 8.370 nan 0.000 0.459 158 V N -0.131 119.782 119.914 -0.001 0.000 3.102 158 V HA 0.483 4.603 4.120 -0.000 0.000 0.312 158 V C -0.263 175.852 176.094 0.035 0.000 1.135 158 V CA -1.410 60.866 62.300 -0.040 0.000 1.022 158 V CB 1.850 33.675 31.823 0.003 0.000 1.056 158 V HN 0.555 nan 8.190 nan 0.000 0.436 159 N N 1.318 120.040 118.700 0.037 0.000 2.415 159 N HA 0.260 5.000 4.740 -0.000 0.000 0.248 159 N C 0.680 176.276 175.510 0.144 0.000 1.271 159 N CA -0.283 52.821 53.050 0.090 0.000 0.913 159 N CB 0.568 39.107 38.487 0.086 0.000 1.129 159 N HN 0.719 nan 8.380 nan 0.000 0.444 160 L N -0.384 120.917 121.223 0.129 0.000 2.141 160 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 160 L C 2.075 179.022 176.870 0.129 0.000 1.094 160 L CA 1.170 56.091 54.840 0.135 0.000 0.763 160 L CB -0.744 41.410 42.059 0.158 0.000 0.908 160 L HN 0.741 nan 8.230 nan 0.000 0.437 161 N N 0.431 119.207 118.700 0.127 0.000 2.188 161 N HA -0.240 4.500 4.740 -0.000 0.000 0.184 161 N C 1.795 177.345 175.510 0.068 0.000 1.018 161 N CA 1.061 54.169 53.050 0.097 0.000 0.858 161 N CB -0.178 38.370 38.487 0.101 0.000 0.989 161 N HN 0.190 nan 8.380 nan 0.000 0.426 162 F N 0.902 120.844 119.950 -0.014 0.000 2.102 162 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 162 F C 2.207 177.936 175.800 -0.117 0.000 1.105 162 F CA 1.531 59.501 58.000 -0.051 0.000 1.239 162 F CB -0.665 38.358 39.000 0.039 0.000 0.991 162 F HN 0.141 nan 8.300 nan 0.000 0.474 163 A N 0.279 123.165 122.820 0.109 0.000 1.877 163 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 163 A C 2.322 179.840 177.584 -0.111 0.000 1.186 163 A CA 1.846 53.888 52.037 0.009 0.000 0.620 163 A CB -0.901 18.144 19.000 0.074 0.000 0.822 163 A HN 0.455 nan 8.150 nan 0.000 0.443 164 R N -0.988 119.488 120.500 -0.041 0.000 2.091 164 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 164 R C 2.369 178.628 176.300 -0.069 0.000 1.136 164 R CA 1.678 57.801 56.100 0.039 0.000 0.959 164 R CB -0.235 30.145 30.300 0.133 0.000 0.856 164 R HN 0.502 nan 8.270 nan 0.000 0.437 165 Q N 0.278 119.895 119.800 -0.304 0.000 2.084 165 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 165 Q C 2.106 177.704 176.000 -0.670 0.000 0.978 165 Q CA 1.149 56.586 55.803 -0.610 0.000 0.844 165 Q CB -0.331 27.660 28.738 -1.244 0.000 0.898 165 Q HN 0.275 nan 8.270 nan 0.000 0.426 166 L N 0.279 121.092 121.223 -0.683 0.000 2.056 166 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 166 L C 2.156 178.910 176.870 -0.193 0.000 1.078 166 L CA 1.218 55.839 54.840 -0.366 0.000 0.749 166 L CB -0.769 41.103 42.059 -0.311 0.000 0.901 166 L HN 0.184 nan 8.230 nan 0.000 0.433 167 L N -2.001 119.053 121.223 -0.283 0.000 2.072 167 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 167 L C 1.837 178.451 176.870 -0.426 0.000 1.079 167 L CA 1.852 56.445 54.840 -0.412 0.000 0.752 167 L CB -0.461 41.153 42.059 -0.743 0.000 0.906 167 L HN 0.182 nan 8.230 nan 0.000 0.436 168 F N -1.904 118.014 119.950 -0.053 0.000 2.622 168 F HA 0.267 4.794 4.527 -0.000 0.000 0.288 168 F C 0.935 176.720 175.800 -0.024 0.000 1.120 168 F CA -0.510 57.466 58.000 -0.040 0.000 1.423 168 F CB -0.428 38.537 39.000 -0.059 0.000 1.127 168 F HN 0.032 nan 8.300 nan 0.000 0.588 169 N N 1.314 120.081 118.700 0.112 0.000 2.437 169 N HA 0.063 4.803 4.740 -0.000 0.000 0.243 169 N C 0.543 176.135 175.510 0.137 0.000 1.041 169 N CA 0.136 53.251 53.050 0.108 0.000 0.940 169 N CB 0.130 38.663 38.487 0.075 0.000 1.133 169 N HN -0.037 nan 8.380 nan 0.000 0.506 170 N N 2.214 120.987 118.700 0.121 0.000 2.381 170 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 170 N C 0.063 175.644 175.510 0.118 0.000 1.025 170 N CA 0.817 53.935 53.050 0.112 0.000 0.888 170 N CB 0.269 38.807 38.487 0.085 0.000 0.965 170 N HN 0.584 nan 8.380 nan 0.000 0.438 171 D N -0.309 120.166 120.400 0.125 0.000 2.323 171 D HA -0.027 4.613 4.640 -0.000 0.000 0.209 171 D C 0.088 176.475 176.300 0.145 0.000 0.973 171 D CA -0.038 54.027 54.000 0.108 0.000 0.874 171 D CB -0.295 40.555 40.800 0.083 0.000 0.930 171 D HN 0.112 nan 8.370 nan 0.000 0.521 172 F N 3.109 123.077 119.950 0.030 0.000 2.557 172 F HA 0.076 4.603 4.527 -0.000 0.000 0.384 172 F C -1.279 174.571 175.800 0.083 0.000 1.057 172 F CA -1.816 56.210 58.000 0.043 0.000 1.169 172 F CB 0.931 39.943 39.000 0.020 0.000 1.070 172 F HN -0.089 nan 8.300 nan 0.000 0.554 173 P HA -0.046 nan 4.420 nan 0.000 0.249 173 P C 1.780 179.111 177.300 0.052 0.000 1.229 173 P CA 0.517 63.597 63.100 -0.033 0.000 0.788 173 P CB 0.239 31.891 31.700 -0.080 0.000 1.072 174 L N -0.253 120.992 121.223 0.037 0.000 2.017 174 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 174 L C 2.375 179.269 176.870 0.040 0.000 1.073 174 L CA 1.471 56.328 54.840 0.028 0.000 0.745 174 L CB -0.580 41.436 42.059 -0.072 0.000 0.894 174 L HN -0.053 nan 8.230 nan 0.000 0.432 175 L N 0.247 121.532 121.223 0.104 0.000 2.046 175 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 175 L C 3.151 180.150 176.870 0.216 0.000 1.077 175 L CA 1.745 56.690 54.840 0.176 0.000 0.747 175 L CB -1.024 41.187 42.059 0.253 0.000 0.896 175 L HN 0.262 nan 8.230 nan 0.000 0.432 176 K N -0.027 120.458 120.400 0.141 0.000 2.097 176 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 176 K C 1.977 178.623 176.600 0.076 0.000 1.049 176 K CA 1.806 58.153 56.287 0.100 0.000 0.933 176 K CB -1.348 31.190 32.500 0.063 0.000 0.717 176 K HN 0.143 nan 8.250 nan 0.000 0.442 177 V N 1.246 121.204 119.914 0.073 0.000 2.295 177 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 177 V C 2.558 178.696 176.094 0.074 0.000 1.049 177 V CA 1.823 64.165 62.300 0.070 0.000 1.024 177 V CB -0.365 31.520 31.823 0.104 0.000 0.648 177 V HN 0.526 nan 8.190 nan 0.000 0.447 178 L N -0.017 121.233 121.223 0.046 0.000 2.046 178 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 178 L C 2.682 179.636 176.870 0.140 0.000 1.077 178 L CA 1.552 56.387 54.840 -0.008 0.000 0.747 178 L CB -0.770 41.109 42.059 -0.299 0.000 0.896 178 L HN 0.363 nan 8.230 nan 0.000 0.432 179 A N -0.042 122.965 122.820 0.311 0.000 2.019 179 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 179 A C 2.453 180.055 177.584 0.029 0.000 1.164 179 A CA 1.501 53.695 52.037 0.263 0.000 0.644 179 A CB -0.562 18.539 19.000 0.168 0.000 0.805 179 A HN 0.403 nan 8.150 nan 0.000 0.449 180 A N -1.783 121.000 122.820 -0.061 0.000 2.121 180 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 180 A C 1.938 179.303 177.584 -0.365 0.000 1.154 180 A CA 1.366 53.279 52.037 -0.207 0.000 0.679 180 A CB -0.607 18.238 19.000 -0.258 0.000 0.795 180 A HN 0.667 nan 8.150 nan 0.000 0.458 181 H N -2.009 116.895 119.070 -0.277 0.000 2.557 181 H HA 0.156 4.712 4.556 -0.000 0.000 0.281 181 H C 0.044 175.187 175.328 -0.309 0.000 0.990 181 H CA 1.516 57.272 56.048 -0.487 0.000 1.278 181 H CB 0.596 29.565 29.762 -1.320 0.000 1.451 181 H HN 0.417 nan 8.280 nan 0.000 0.516 182 T N 0.253 114.783 114.554 -0.041 0.000 2.886 182 T HA 0.225 4.575 4.350 -0.000 0.000 0.330 182 T C -1.342 173.452 174.700 0.156 0.000 1.488 182 T CA -0.810 61.349 62.100 0.097 0.000 1.054 182 T CB 1.780 70.785 68.868 0.229 0.000 1.348 182 T HN -0.025 nan 8.240 nan 0.000 0.489 183 K N 2.384 122.829 120.400 0.075 0.000 2.326 183 K HA 0.563 4.883 4.320 -0.000 0.000 0.275 183 K C -0.557 176.098 176.600 0.092 0.000 1.018 183 K CA -0.093 56.179 56.287 -0.025 0.000 0.962 183 K CB 0.322 32.791 32.500 -0.051 0.000 0.953 183 K HN 0.492 nan 8.250 nan 0.000 0.475 184 F N -1.371 118.576 119.950 -0.005 0.000 2.686 184 F HA 0.444 4.971 4.527 -0.000 0.000 0.311 184 F C -0.904 174.881 175.800 -0.025 0.000 1.128 184 F CA -1.274 56.711 58.000 -0.024 0.000 0.946 184 F CB 1.233 40.221 39.000 -0.019 0.000 1.336 184 F HN 0.305 nan 8.300 nan 0.000 0.457 185 E N 1.251 121.551 120.200 0.168 0.000 2.179 185 E HA 0.621 4.971 4.350 -0.000 0.000 0.275 185 E C -1.574 175.180 176.600 0.256 0.000 0.945 185 E CA -1.213 55.286 56.400 0.165 0.000 0.792 185 E CB 2.939 32.745 29.700 0.175 0.000 1.125 185 E HN 0.568 nan 8.360 nan 0.000 0.397 186 V N 1.593 121.700 119.914 0.322 0.000 2.789 186 V HA 0.783 4.903 4.120 -0.000 0.000 0.311 186 V C -1.486 174.725 176.094 0.197 0.000 1.073 186 V CA -0.429 62.031 62.300 0.267 0.000 0.921 186 V CB 1.749 33.738 31.823 0.277 0.000 1.009 186 V HN 0.777 nan 8.190 nan 0.000 0.426 187 A N 6.736 129.660 122.820 0.174 0.000 2.356 187 A HA 0.888 5.208 4.320 -0.000 0.000 0.310 187 A C -1.121 176.391 177.584 -0.120 0.000 1.075 187 A CA -0.550 51.327 52.037 -0.267 0.000 0.746 187 A CB 1.257 19.790 19.000 -0.779 0.000 1.221 187 A HN 0.785 nan 8.150 nan 0.000 0.443 188 I N 2.339 122.886 120.570 -0.038 0.000 2.382 188 I HA 0.462 4.632 4.170 -0.000 0.000 0.285 188 I C 0.762 177.072 176.117 0.322 0.000 1.007 188 I CA -0.297 61.084 61.300 0.134 0.000 1.142 188 I CB 2.058 40.108 38.000 0.084 0.000 1.289 188 I HN 0.711 nan 8.210 nan 0.000 0.453 189 G N 5.987 114.939 108.800 0.254 0.000 2.322 189 G HA2 0.466 4.426 3.960 -0.000 0.000 0.309 189 G HA3 0.466 4.426 3.960 -0.000 0.000 0.309 189 G C 0.626 175.556 174.900 0.049 0.000 1.121 189 G CA -0.482 44.746 45.100 0.215 0.000 0.886 189 G HN 0.681 nan 8.290 nan 0.000 0.447 190 L N 2.206 123.426 121.223 -0.004 0.000 2.456 190 L HA -0.062 4.278 4.340 -0.000 0.000 0.224 190 L C 2.227 178.915 176.870 -0.303 0.000 1.148 190 L CA 0.322 55.130 54.840 -0.053 0.000 0.825 190 L CB -0.120 41.980 42.059 0.069 0.000 0.937 190 L HN 0.672 nan 8.230 nan 0.000 0.450 191 N N 0.797 119.124 118.700 -0.621 0.000 2.571 191 N HA -0.070 4.670 4.740 -0.000 0.000 0.189 191 N C 1.079 176.453 175.510 -0.228 0.000 1.154 191 N CA 0.991 53.531 53.050 -0.850 0.000 0.907 191 N CB 0.123 38.140 38.487 -0.783 0.000 0.977 191 N HN 0.260 nan 8.380 nan 0.000 0.449 192 G N -0.035 108.714 108.800 -0.085 0.000 2.215 192 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.198 192 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.198 192 G C -0.668 174.260 174.900 0.047 0.000 1.047 192 G CA -0.376 44.739 45.100 0.025 0.000 0.747 192 G HN 0.419 nan 8.290 nan 0.000 0.495 193 K N -0.031 120.404 120.400 0.058 0.000 2.507 193 K HA 0.606 4.926 4.320 -0.000 0.000 0.251 193 K C -0.514 176.163 176.600 0.128 0.000 0.943 193 K CA -1.016 55.326 56.287 0.091 0.000 0.794 193 K CB 1.866 34.418 32.500 0.087 0.000 1.188 193 K HN 0.071 nan 8.250 nan 0.000 0.428 194 I N 2.054 122.709 120.570 0.141 0.000 2.404 194 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 194 I C -0.610 175.623 176.117 0.194 0.000 0.992 194 I CA -0.829 60.563 61.300 0.153 0.000 1.149 194 I CB 1.076 39.159 38.000 0.137 0.000 1.315 194 I HN 0.692 nan 8.210 nan 0.000 0.446 195 W N 7.269 128.559 121.300 -0.017 0.000 2.529 195 W HA 0.673 5.333 4.660 -0.000 0.000 0.321 195 W C -1.495 175.013 176.519 -0.018 0.000 1.047 195 W CA -0.698 56.633 57.345 -0.023 0.000 1.216 195 W CB 1.356 30.776 29.460 -0.067 0.000 1.357 195 W HN 0.279 nan 8.180 nan 0.000 0.489 196 V N 6.792 126.294 119.914 -0.686 0.000 2.925 196 V HA 0.661 4.781 4.120 -0.000 0.000 0.311 196 V C -1.487 174.015 176.094 -0.986 0.000 1.104 196 V CA -1.063 60.840 62.300 -0.663 0.000 0.954 196 V CB 2.027 33.669 31.823 -0.301 0.000 1.022 196 V HN 0.575 nan 8.190 nan 0.000 0.427 197 K N 4.878 124.839 120.400 -0.732 0.000 2.535 197 K HA 0.699 5.019 4.320 -0.000 0.000 0.251 197 K C -1.611 174.895 176.600 -0.157 0.000 0.942 197 K CA -0.417 55.568 56.287 -0.503 0.000 0.798 197 K CB 1.771 33.907 32.500 -0.606 0.000 1.267 197 K HN 0.808 nan 8.250 nan 0.000 0.434 198 C N 1.950 121.204 119.300 -0.076 0.000 2.630 198 C HA 0.323 4.783 4.460 -0.000 0.000 0.346 198 C C 1.791 176.783 174.990 0.003 0.000 1.245 198 C CA -0.696 58.331 59.018 0.016 0.000 1.804 198 C CB 1.625 29.403 27.740 0.064 0.000 2.279 198 C HN 1.097 nan 8.230 nan 0.000 0.498 199 E N 0.398 120.612 120.200 0.023 0.000 2.058 199 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 199 E C 0.227 176.833 176.600 0.010 0.000 0.997 199 E CA 1.325 57.735 56.400 0.017 0.000 0.801 199 E CB 0.171 29.883 29.700 0.021 0.000 0.746 199 E HN 0.615 nan 8.360 nan 0.000 0.450 200 E N 0.763 120.973 120.200 0.017 0.000 2.216 200 E HA 0.026 4.376 4.350 -0.000 0.000 0.279 200 E C 0.833 177.427 176.600 -0.010 0.000 0.997 200 E CA -0.245 56.160 56.400 0.008 0.000 0.817 200 E CB 1.840 31.553 29.700 0.022 0.000 1.096 200 E HN 0.132 nan 8.360 nan 0.000 0.393 201 L N 3.764 124.971 121.223 -0.026 0.000 2.042 201 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 201 L C 2.164 178.996 176.870 -0.063 0.000 1.076 201 L CA 2.507 57.317 54.840 -0.051 0.000 0.749 201 L CB -0.772 41.256 42.059 -0.051 0.000 0.893 201 L HN 0.626 nan 8.230 nan 0.000 0.432 202 S N -1.109 114.561 115.700 -0.049 0.000 2.383 202 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 202 S C 1.810 176.354 174.600 -0.094 0.000 1.030 202 S CA 1.565 59.724 58.200 -0.068 0.000 1.002 202 S CB -1.103 62.072 63.200 -0.042 0.000 0.829 202 S HN 0.673 nan 8.310 nan 0.000 0.467 203 N N 1.185 119.870 118.700 -0.026 0.000 2.142 203 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 203 N C 1.677 177.176 175.510 -0.018 0.000 1.023 203 N CA 1.714 54.788 53.050 0.039 0.000 0.852 203 N CB -0.504 38.076 38.487 0.155 0.000 0.998 203 N HN 0.467 nan 8.380 nan 0.000 0.424 204 T N 2.274 116.802 114.554 -0.043 0.000 2.684 204 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 204 T C 2.156 176.792 174.700 -0.106 0.000 1.036 204 T CA 0.826 62.873 62.100 -0.088 0.000 1.148 204 T CB -0.286 68.507 68.868 -0.125 0.000 0.863 204 T HN 0.139 nan 8.240 nan 0.000 0.436 205 L N 0.582 121.732 121.223 -0.122 0.000 2.046 205 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 205 L C 3.020 179.817 176.870 -0.122 0.000 1.077 205 L CA 1.221 56.005 54.840 -0.093 0.000 0.747 205 L CB -0.623 41.371 42.059 -0.109 0.000 0.896 205 L HN 0.252 nan 8.230 nan 0.000 0.432 206 A N -0.973 121.645 122.820 -0.337 0.000 1.902 206 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 206 A C 2.394 179.659 177.584 -0.532 0.000 1.181 206 A CA 1.915 53.538 52.037 -0.690 0.000 0.623 206 A CB -1.187 16.893 19.000 -1.534 0.000 0.818 206 A HN 0.550 nan 8.150 nan 0.000 0.443 207 C N -2.231 116.914 119.300 -0.258 0.000 2.429 207 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 207 C C 2.494 177.434 174.990 -0.083 0.000 1.262 207 C CA 0.931 59.909 59.018 -0.066 0.000 1.733 207 C CB -1.560 26.149 27.740 -0.052 0.000 2.010 207 C HN 0.750 nan 8.230 nan 0.000 0.483 208 Y N 2.146 122.331 120.300 -0.192 0.000 2.097 208 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 208 Y C 2.666 178.474 175.900 -0.154 0.000 1.152 208 Y CA 1.770 59.772 58.100 -0.164 0.000 1.136 208 Y CB -0.529 37.839 38.460 -0.154 0.000 0.975 208 Y HN 0.189 nan 8.280 nan 0.000 0.498 209 R N -0.603 119.738 120.500 -0.264 0.000 2.081 209 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 209 R C 2.190 178.321 176.300 -0.282 0.000 1.131 209 R CA 1.871 57.765 56.100 -0.344 0.000 0.960 209 R CB -0.759 29.426 30.300 -0.192 0.000 0.856 209 R HN 0.358 nan 8.270 nan 0.000 0.436 210 T N 1.578 116.002 114.554 -0.217 0.000 2.674 210 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 210 T C 1.964 176.544 174.700 -0.200 0.000 1.039 210 T CA 1.268 63.272 62.100 -0.160 0.000 1.150 210 T CB -0.179 68.657 68.868 -0.054 0.000 0.864 210 T HN 0.138 nan 8.240 nan 0.000 0.427 211 I N 0.689 121.140 120.570 -0.198 0.000 2.226 211 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 211 I C 2.579 178.520 176.117 -0.294 0.000 1.100 211 I CA 1.295 62.485 61.300 -0.182 0.000 1.374 211 I CB -0.343 37.597 38.000 -0.099 0.000 1.057 211 I HN 0.248 nan 8.210 nan 0.000 0.413 212 M N 0.430 119.821 119.600 -0.347 0.000 2.117 212 M HA -0.266 4.214 4.480 -0.000 0.000 0.262 212 M C 2.293 178.406 176.300 -0.312 0.000 1.065 212 M CA 1.926 57.001 55.300 -0.376 0.000 1.114 212 M CB -0.138 32.179 32.600 -0.472 0.000 1.361 212 M HN 0.173 nan 8.290 nan 0.000 0.408 213 E N -0.628 119.417 120.200 -0.258 0.000 2.072 213 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 213 E C 1.928 178.436 176.600 -0.154 0.000 0.985 213 E CA 1.595 57.890 56.400 -0.176 0.000 0.801 213 E CB -0.065 29.556 29.700 -0.132 0.000 0.750 213 E HN 0.646 nan 8.360 nan 0.000 0.452 214 C N 0.353 119.522 119.300 -0.219 0.000 2.413 214 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 214 C C 3.005 177.898 174.990 -0.162 0.000 1.248 214 C CA 0.823 59.697 59.018 -0.240 0.000 1.742 214 C CB -1.170 26.149 27.740 -0.701 0.000 2.017 214 C HN 0.728 nan 8.230 nan 0.000 0.481 215 C N 0.648 119.608 119.300 -0.567 0.000 2.429 215 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 215 C C 2.846 177.662 174.990 -0.291 0.000 1.262 215 C CA 1.380 59.876 59.018 -0.870 0.000 1.733 215 C CB -1.255 25.773 27.740 -1.186 0.000 2.010 215 C HN 0.593 nan 8.230 nan 0.000 0.483 216 Q N 0.702 120.379 119.800 -0.205 0.000 2.167 216 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 216 Q C 2.154 178.145 176.000 -0.014 0.000 0.970 216 Q CA 1.412 57.157 55.803 -0.096 0.000 0.855 216 Q CB -0.421 28.260 28.738 -0.095 0.000 0.911 216 Q HN 0.729 nan 8.270 nan 0.000 0.438 217 K N 1.015 121.432 120.400 0.028 0.000 2.262 217 K HA -0.025 4.295 4.320 -0.000 0.000 0.200 217 K C 0.119 176.812 176.600 0.155 0.000 1.049 217 K CA 0.455 56.794 56.287 0.088 0.000 0.979 217 K CB -0.185 32.377 32.500 0.105 0.000 0.773 217 K HN 0.360 nan 8.250 nan 0.000 0.474 218 N N 2.303 121.156 118.700 0.255 0.000 2.700 218 N HA -0.190 4.550 4.740 -0.000 0.000 0.265 218 N C -1.616 174.020 175.510 0.209 0.000 0.975 218 N CA 0.868 54.129 53.050 0.352 0.000 0.800 218 N CB -1.412 37.246 38.487 0.287 0.000 0.908 218 N HN 0.072 nan 8.380 nan 0.000 0.551 219 D N -0.546 119.950 120.400 0.161 0.000 2.375 219 D HA 0.168 4.808 4.640 -0.000 0.000 0.259 219 D C 1.120 177.185 176.300 -0.392 0.000 1.235 219 D CA -0.039 53.933 54.000 -0.047 0.000 0.924 219 D CB 0.919 41.723 40.800 0.007 0.000 1.143 219 D HN 0.425 nan 8.370 nan 0.000 0.529 220 T N -1.333 112.793 114.554 -0.713 0.000 2.849 220 T HA -0.191 4.159 4.350 -0.000 0.000 0.270 220 T C 1.784 175.945 174.700 -0.899 0.000 1.066 220 T CA 1.090 62.287 62.100 -1.504 0.000 1.130 220 T CB 0.101 68.406 68.868 -0.938 0.000 0.864 220 T HN 0.256 nan 8.240 nan 0.000 0.481 221 A N 1.053 123.619 122.820 -0.423 0.000 2.119 221 A HA 0.584 4.904 4.320 -0.000 0.000 0.217 221 A C 2.554 180.070 177.584 -0.113 0.000 1.153 221 A CA 1.094 53.003 52.037 -0.213 0.000 0.692 221 A CB -0.836 18.087 19.000 -0.128 0.000 0.799 221 A HN 0.732 nan 8.150 nan 0.000 0.458 222 A N -1.329 121.440 122.820 -0.086 0.000 2.132 222 A HA 0.315 4.635 4.320 -0.000 0.000 0.213 222 A C 1.583 179.288 177.584 0.202 0.000 1.154 222 A CA 0.268 52.341 52.037 0.060 0.000 0.753 222 A CB -0.501 18.550 19.000 0.085 0.000 0.826 222 A HN 0.341 nan 8.150 nan 0.000 0.469 223 F N 0.959 120.893 119.950 -0.026 0.000 2.091 223 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 223 F C 2.188 177.990 175.800 0.003 0.000 1.103 223 F CA 1.463 59.449 58.000 -0.023 0.000 1.228 223 F CB -0.950 38.002 39.000 -0.079 0.000 0.984 223 F HN 0.269 nan 8.300 nan 0.000 0.477 224 K N 0.118 120.640 120.400 0.203 0.000 2.044 224 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 224 K C 1.748 178.427 176.600 0.131 0.000 1.049 224 K CA 2.018 58.388 56.287 0.138 0.000 0.927 224 K CB -0.206 32.341 32.500 0.079 0.000 0.713 224 K HN 0.061 nan 8.250 nan 0.000 0.443 225 D N 0.329 120.791 120.400 0.104 0.000 2.144 225 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 225 D C 1.818 178.165 176.300 0.078 0.000 0.978 225 D CA 0.883 54.933 54.000 0.083 0.000 0.833 225 D CB -0.015 40.820 40.800 0.060 0.000 0.961 225 D HN 0.248 nan 8.370 nan 0.000 0.470 226 I N 0.785 121.407 120.570 0.086 0.000 2.179 226 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 226 I C 2.389 178.529 176.117 0.038 0.000 1.088 226 I CA 1.125 62.455 61.300 0.051 0.000 1.357 226 I CB -0.178 37.850 38.000 0.047 0.000 1.051 226 I HN -0.059 nan 8.210 nan 0.000 0.409 227 A N 0.560 123.422 122.820 0.071 0.000 1.902 227 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 227 A C 2.380 179.953 177.584 -0.019 0.000 1.181 227 A CA 1.893 53.975 52.037 0.075 0.000 0.623 227 A CB -0.553 18.506 19.000 0.098 0.000 0.818 227 A HN 0.356 nan 8.150 nan 0.000 0.443 228 K N -0.338 120.110 120.400 0.080 0.000 2.032 228 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 228 K C 2.342 178.980 176.600 0.064 0.000 1.048 228 K CA 1.846 58.206 56.287 0.122 0.000 0.927 228 K CB -0.226 32.367 32.500 0.155 0.000 0.712 228 K HN 0.440 nan 8.250 nan 0.000 0.441 229 R N 0.167 120.692 120.500 0.041 0.000 2.070 229 R HA -0.133 4.207 4.340 -0.000 0.000 0.233 229 R C 2.407 178.694 176.300 -0.021 0.000 1.137 229 R CA 1.747 57.855 56.100 0.014 0.000 0.945 229 R CB -0.073 30.230 30.300 0.005 0.000 0.845 229 R HN 0.272 nan 8.270 nan 0.000 0.430 230 Q N -0.473 119.297 119.800 -0.050 0.000 2.170 230 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 230 Q C 1.436 177.278 176.000 -0.264 0.000 0.976 230 Q CA 1.314 57.023 55.803 -0.156 0.000 0.858 230 Q CB 0.027 28.645 28.738 -0.201 0.000 0.907 230 Q HN 0.388 nan 8.270 nan 0.000 0.433 231 F N 0.636 120.450 119.950 -0.225 0.000 2.664 231 F HA 0.081 4.608 4.527 -0.000 0.000 0.301 231 F C 2.134 177.882 175.800 -0.087 0.000 1.126 231 F CA 0.332 58.209 58.000 -0.205 0.000 1.373 231 F CB -0.308 38.425 39.000 -0.445 0.000 1.042 231 F HN -0.003 nan 8.300 nan 0.000 0.535 232 K N 0.675 121.109 120.400 0.056 0.000 2.074 232 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 232 K C 1.514 178.150 176.600 0.060 0.000 1.048 232 K CA 1.921 58.245 56.287 0.061 0.000 0.926 232 K CB -1.429 31.086 32.500 0.025 0.000 0.713 232 K HN 0.463 nan 8.250 nan 0.000 0.444 233 E N 0.015 120.234 120.200 0.032 0.000 2.349 233 E HA 0.553 4.903 4.350 -0.000 0.000 0.201 233 E C -0.031 176.596 176.600 0.045 0.000 1.087 233 E CA -0.218 56.198 56.400 0.027 0.000 1.128 233 E CB -0.547 29.153 29.700 0.000 0.000 1.188 233 E HN 0.630 nan 8.360 nan 0.000 0.445 234 I N -0.112 120.515 120.570 0.095 0.000 2.499 234 I HA 0.473 4.643 4.170 -0.000 0.000 0.288 234 I C 0.263 176.464 176.117 0.140 0.000 1.048 234 I CA -1.064 60.314 61.300 0.129 0.000 1.062 234 I CB 2.171 40.303 38.000 0.219 0.000 1.238 234 I HN 0.274 nan 8.210 nan 0.000 0.426 235 L N 5.575 126.858 121.223 0.099 0.000 2.462 235 L HA 0.712 5.052 4.340 -0.000 0.000 0.283 235 L C 0.380 177.299 176.870 0.081 0.000 1.166 235 L CA 0.410 55.297 54.840 0.078 0.000 0.964 235 L CB -1.364 40.725 42.059 0.051 0.000 1.294 235 L HN 0.836 nan 8.230 nan 0.000 0.449 236 T N 0.000 114.606 114.554 0.086 0.000 3.816 236 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 236 T CA 0.000 62.130 62.100 0.050 0.000 1.349 236 T CB 0.000 68.906 68.868 0.063 0.000 0.612 236 T HN 0.000 nan 8.240 nan 0.000 0.658