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 2a92_1_D DATA FIRST_RESID 18 DATA SEQUENCE TPKPKIVLVG SGMIGGXVMA TLIVQKNLGD XVVMFDVVKN MPQGKALDTS DATA SEQUENCE HSNVMYSNCK VTGSXNSYDD LKGADVVIVT AGFTKSXKEW NRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KNLCNAFIIV VTNPVDVMVQ LLFEHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NALIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE KITDEEXVEG IFDRTVNTAL EIVNLLASPY VAPAAAIIEM AESYLKDIKK DATA SEQUENCE VLVCSTLLEG QYGHSNXIFG GTPLVIGGTG VEXQVIELQL NAEEKTKFDE DATA SEQUENCE AVAETKRMKA LI 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.699 174.700 -0.002 0.000 1.109 18 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 18 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 19 P HA 0.549 nan 4.420 nan 0.000 0.291 19 P C -0.528 176.778 177.300 0.011 0.000 1.340 19 P CA -0.611 62.493 63.100 0.008 0.000 0.799 19 P CB 1.201 32.907 31.700 0.010 0.000 0.917 20 K N 4.239 124.645 120.400 0.011 0.000 2.411 20 K HA -0.149 4.176 4.320 0.008 0.000 0.253 20 K C -2.202 174.412 176.600 0.024 0.000 1.049 20 K CA 0.141 56.438 56.287 0.016 0.000 1.111 20 K CB -1.056 31.454 32.500 0.017 0.000 0.795 20 K HN 0.354 nan 8.250 nan 0.000 0.468 21 P HA 0.075 nan 4.420 nan 0.000 0.269 21 P C -0.972 176.358 177.300 0.049 0.000 1.215 21 P CA -0.104 63.024 63.100 0.046 0.000 0.780 21 P CB 0.557 32.292 31.700 0.059 0.000 0.898 22 K N 2.949 123.383 120.400 0.057 0.000 2.240 22 K HA 0.439 4.764 4.320 0.008 0.000 0.271 22 K C -0.967 175.670 176.600 0.061 0.000 1.018 22 K CA -0.454 55.863 56.287 0.050 0.000 0.874 22 K CB 0.151 32.675 32.500 0.040 0.000 1.098 22 K HN 0.375 nan 8.250 nan 0.000 0.458 23 I N 4.808 125.410 120.570 0.053 0.000 2.362 23 I HA 0.226 4.401 4.170 0.008 0.000 0.289 23 I C -0.741 175.400 176.117 0.040 0.000 0.994 23 I CA -1.101 60.233 61.300 0.057 0.000 1.158 23 I CB 1.888 39.924 38.000 0.061 0.000 1.315 23 I HN 0.236 nan 8.210 nan 0.000 0.451 24 V N 7.394 127.328 119.914 0.034 0.000 2.398 24 V HA 0.373 4.498 4.120 0.008 0.000 0.286 24 V C 0.074 176.187 176.094 0.033 0.000 1.026 24 V CA -0.599 61.716 62.300 0.026 0.000 0.868 24 V CB 1.634 33.457 31.823 0.000 0.000 0.982 24 V HN 0.472 nan 8.190 nan 0.000 0.443 25 L N 5.615 126.866 121.223 0.047 0.000 2.259 25 L HA 0.431 4.776 4.340 0.008 0.000 0.288 25 L C -0.287 176.641 176.870 0.098 0.000 1.051 25 L CA -0.539 54.331 54.840 0.050 0.000 0.824 25 L CB 1.252 43.331 42.059 0.032 0.000 1.206 25 L HN 0.365 nan 8.230 nan 0.000 0.429 26 V N 3.352 123.327 119.914 0.102 0.000 2.322 26 V HA 0.610 4.735 4.120 0.008 0.000 0.258 26 V C 0.723 176.893 176.094 0.128 0.000 1.074 26 V CA -0.178 62.243 62.300 0.202 0.000 0.909 26 V CB 0.247 32.158 31.823 0.147 0.000 1.090 26 V HN 1.008 nan 8.190 nan 0.000 0.486 27 G N 3.553 112.401 108.800 0.080 0.000 3.400 27 G HA2 -0.038 3.927 3.960 0.008 0.000 0.679 27 G HA3 -0.038 3.927 3.960 0.008 0.000 0.679 27 G C -0.229 174.640 174.900 -0.051 0.000 1.239 27 G CA -0.372 44.709 45.100 -0.032 0.000 1.049 27 G HN 0.533 nan 8.290 nan 0.000 0.539 28 S N 1.254 116.891 115.700 -0.104 0.000 2.751 28 S HA 0.546 5.021 4.470 0.008 0.000 0.247 28 S C 1.347 175.882 174.600 -0.109 0.000 1.103 28 S CA 0.351 58.494 58.200 -0.096 0.000 1.090 28 S CB 0.505 63.636 63.200 -0.114 0.000 0.928 28 S HN 1.335 nan 8.310 nan 0.000 0.502 29 G N 1.604 110.340 108.800 -0.107 0.000 2.873 29 G HA2 0.232 4.197 3.960 0.008 0.000 0.170 29 G HA3 0.232 4.197 3.960 0.008 0.000 0.170 29 G C 1.127 175.939 174.900 -0.147 0.000 1.608 29 G CA -0.113 44.913 45.100 -0.122 0.000 1.084 29 G HN 0.222 nan 8.290 nan 0.000 0.563 30 M N -0.309 119.170 119.600 -0.202 0.000 2.099 30 M HA 0.083 4.568 4.480 0.008 0.000 0.262 30 M C 2.620 178.809 176.300 -0.185 0.000 1.067 30 M CA 1.111 56.180 55.300 -0.385 0.000 1.124 30 M CB -1.265 30.914 32.600 -0.702 0.000 1.353 30 M HN 0.362 nan 8.290 nan 0.000 0.410 31 I N -0.367 120.180 120.570 -0.039 0.000 2.202 31 I HA -0.160 4.015 4.170 0.008 0.000 0.242 31 I C 2.598 178.727 176.117 0.019 0.000 1.091 31 I CA 1.263 62.595 61.300 0.053 0.000 1.368 31 I CB -1.091 36.946 38.000 0.062 0.000 1.058 31 I HN 0.322 nan 8.210 nan 0.000 0.410 32 G N 0.833 109.625 108.800 -0.013 0.000 2.513 32 G HA2 -0.192 3.773 3.960 0.008 0.000 0.219 32 G HA3 -0.192 3.773 3.960 0.008 0.000 0.219 32 G C 1.090 175.980 174.900 -0.017 0.000 1.160 32 G CA 0.864 45.955 45.100 -0.016 0.000 0.767 32 G HN 0.502 nan 8.290 nan 0.000 0.571 36 M N 0.991 120.613 119.600 0.037 0.000 2.080 36 M HA -0.134 4.351 4.480 0.008 0.000 0.260 36 M C 2.340 178.655 176.300 0.025 0.000 1.068 36 M CA 2.595 57.914 55.300 0.031 0.000 1.109 36 M CB -0.405 32.212 32.600 0.028 0.000 1.342 36 M HN 0.519 nan 8.290 nan 0.000 0.405 37 A N -0.054 122.775 122.820 0.015 0.000 1.902 37 A HA -0.159 4.166 4.320 0.008 0.000 0.217 37 A C 2.171 179.761 177.584 0.011 0.000 1.181 37 A CA 2.280 54.323 52.037 0.009 0.000 0.623 37 A CB -1.204 17.793 19.000 -0.005 0.000 0.818 37 A HN 0.478 nan 8.150 nan 0.000 0.443 38 T N 0.611 115.173 114.554 0.013 0.000 2.684 38 T HA -0.147 4.208 4.350 0.008 0.000 0.267 38 T C 1.790 176.503 174.700 0.022 0.000 1.036 38 T CA 1.662 63.772 62.100 0.017 0.000 1.148 38 T CB -0.413 68.468 68.868 0.022 0.000 0.863 38 T HN 0.385 nan 8.240 nan 0.000 0.436 39 L N -0.010 121.229 121.223 0.026 0.000 2.156 39 L HA 0.037 4.382 4.340 0.008 0.000 0.208 39 L C 2.451 179.338 176.870 0.029 0.000 1.095 39 L CA 0.872 55.729 54.840 0.027 0.000 0.770 39 L CB -0.557 41.519 42.059 0.028 0.000 0.914 39 L HN 0.265 nan 8.230 nan 0.000 0.439 40 I N -0.733 119.854 120.570 0.029 0.000 2.163 40 I HA -0.282 3.893 4.170 0.008 0.000 0.243 40 I C 2.451 178.586 176.117 0.029 0.000 1.085 40 I CA 1.164 62.483 61.300 0.031 0.000 1.347 40 I CB -0.266 37.753 38.000 0.032 0.000 1.044 40 I HN 0.013 nan 8.210 nan 0.000 0.408 41 V N 0.225 120.155 119.914 0.026 0.000 2.295 41 V HA -0.272 3.853 4.120 0.008 0.000 0.246 41 V C 2.515 178.629 176.094 0.034 0.000 1.049 41 V CA 1.608 63.925 62.300 0.028 0.000 1.024 41 V CB -0.723 31.112 31.823 0.020 0.000 0.648 41 V HN 0.438 nan 8.190 nan 0.000 0.447 42 Q N 0.357 120.177 119.800 0.032 0.000 2.112 42 Q HA -0.249 4.096 4.340 0.008 0.000 0.206 42 Q C 2.119 178.141 176.000 0.035 0.000 0.987 42 Q CA 1.741 57.565 55.803 0.035 0.000 0.858 42 Q CB -0.340 28.415 28.738 0.030 0.000 0.905 42 Q HN 0.611 nan 8.270 nan 0.000 0.420 43 K N 0.264 120.682 120.400 0.031 0.000 2.404 43 K HA 0.014 4.339 4.320 0.008 0.000 0.194 43 K C 0.248 176.864 176.600 0.027 0.000 1.023 43 K CA -0.017 56.287 56.287 0.028 0.000 1.094 43 K CB 0.204 32.720 32.500 0.026 0.000 0.841 43 K HN 0.079 nan 8.250 nan 0.000 0.523 44 N N 1.106 119.825 118.700 0.032 0.000 2.727 44 N HA -0.193 4.552 4.740 0.008 0.000 0.249 44 N C 0.035 175.561 175.510 0.026 0.000 1.048 44 N CA 0.339 53.408 53.050 0.031 0.000 0.714 44 N CB -1.294 37.211 38.487 0.030 0.000 0.959 44 N HN 0.240 nan 8.380 nan 0.000 0.544 45 L N -1.885 119.355 121.223 0.029 0.000 2.270 45 L HA 0.298 4.643 4.340 0.008 0.000 0.210 45 L C 1.547 178.438 176.870 0.035 0.000 1.104 45 L CA 0.850 55.709 54.840 0.032 0.000 0.804 45 L CB -0.137 41.946 42.059 0.040 0.000 0.937 45 L HN 0.492 nan 8.230 nan 0.000 0.450 46 G N -1.527 107.293 108.800 0.034 0.000 2.313 46 G HA2 0.081 4.046 3.960 0.008 0.000 0.296 46 G HA3 0.081 4.046 3.960 0.008 0.000 0.296 46 G C -1.759 173.160 174.900 0.032 0.000 1.356 46 G CA -0.833 44.288 45.100 0.035 0.000 0.833 46 G HN -0.202 nan 8.290 nan 0.000 0.552 50 V N 5.421 125.348 119.914 0.021 0.000 2.370 50 V HA 0.495 4.620 4.120 0.008 0.000 0.283 50 V C 0.153 176.269 176.094 0.037 0.000 1.023 50 V CA -0.377 61.938 62.300 0.025 0.000 0.857 50 V CB 1.700 33.540 31.823 0.027 0.000 0.985 50 V HN 0.852 nan 8.190 nan 0.000 0.443 51 M N 6.173 125.788 119.600 0.024 0.000 2.151 51 M HA 0.401 4.886 4.480 0.008 0.000 0.349 51 M C -0.826 175.492 176.300 0.030 0.000 1.284 51 M CA -0.074 55.234 55.300 0.014 0.000 1.173 51 M CB 0.531 33.115 32.600 -0.026 0.000 1.469 51 M HN 0.622 nan 8.290 nan 0.000 0.439 52 F N 3.586 123.475 119.950 -0.101 0.000 2.421 52 F HA 0.540 5.071 4.527 0.008 0.000 0.337 52 F C -0.430 175.274 175.800 -0.160 0.000 1.105 52 F CA -0.088 57.822 58.000 -0.150 0.000 1.049 52 F CB 0.721 39.609 39.000 -0.186 0.000 1.139 52 F HN 0.486 nan 8.300 nan 0.000 0.479 53 D N 3.591 123.332 120.400 -1.099 0.000 2.609 53 D HA 0.118 4.763 4.640 0.008 0.000 0.239 53 D C -0.280 175.396 176.300 -1.039 0.000 1.229 53 D CA -0.396 53.072 54.000 -0.887 0.000 0.808 53 D CB 2.795 43.337 40.800 -0.429 0.000 1.448 53 D HN 0.492 nan 8.370 nan 0.000 0.433 54 V N 1.649 121.174 119.914 -0.649 0.000 2.951 54 V HA 0.050 4.175 4.120 0.008 0.000 0.255 54 V C 0.389 176.317 176.094 -0.277 0.000 1.088 54 V CA 0.830 62.882 62.300 -0.414 0.000 1.109 54 V CB 0.345 32.038 31.823 -0.217 0.000 0.724 54 V HN 0.357 nan 8.190 nan 0.000 0.471 55 V N 2.628 122.385 119.914 -0.262 0.000 2.508 55 V HA 0.143 4.268 4.120 0.008 0.000 0.281 55 V C 0.594 176.583 176.094 -0.175 0.000 1.041 55 V CA -0.302 61.893 62.300 -0.176 0.000 1.016 55 V CB 0.693 32.428 31.823 -0.147 0.000 0.984 55 V HN 0.386 nan 8.190 nan 0.000 0.478 56 K N 4.637 124.962 120.400 -0.125 0.000 2.382 56 K HA 0.169 4.494 4.320 0.008 0.000 0.275 56 K C 0.811 177.356 176.600 -0.092 0.000 1.009 56 K CA -0.064 56.159 56.287 -0.107 0.000 0.970 56 K CB 0.194 32.650 32.500 -0.073 0.000 0.934 56 K HN 0.790 nan 8.250 nan 0.000 0.479 57 N N 0.237 118.885 118.700 -0.087 0.000 2.805 57 N HA -0.303 4.442 4.740 0.008 0.000 0.216 57 N C 1.077 176.542 175.510 -0.074 0.000 0.930 57 N CA 1.922 54.931 53.050 -0.069 0.000 1.376 57 N CB -0.897 37.559 38.487 -0.051 0.000 0.939 57 N HN 0.633 nan 8.380 nan 0.000 0.583 58 M N 1.607 121.154 119.600 -0.088 0.000 2.065 58 M HA -0.065 4.420 4.480 0.008 0.000 0.259 58 M C -0.996 175.247 176.300 -0.095 0.000 1.069 58 M CA 2.544 57.791 55.300 -0.089 0.000 1.110 58 M CB -1.670 30.870 32.600 -0.098 0.000 1.328 58 M HN 0.106 nan 8.290 nan 0.000 0.405 59 P HA -0.130 nan 4.420 nan 0.000 0.218 59 P C 1.113 178.363 177.300 -0.083 0.000 1.149 59 P CA 1.456 64.490 63.100 -0.110 0.000 0.817 59 P CB -0.322 31.289 31.700 -0.148 0.000 0.785 60 Q N 0.130 119.883 119.800 -0.078 0.000 2.096 60 Q HA -0.088 4.257 4.340 0.008 0.000 0.204 60 Q C 2.540 178.506 176.000 -0.056 0.000 0.982 60 Q CA 2.218 57.986 55.803 -0.059 0.000 0.850 60 Q CB -1.486 27.221 28.738 -0.051 0.000 0.901 60 Q HN 0.312 nan 8.270 nan 0.000 0.422 61 G N 0.638 109.404 108.800 -0.055 0.000 2.394 61 G HA2 -0.229 3.736 3.960 0.008 0.000 0.214 61 G HA3 -0.229 3.736 3.960 0.008 0.000 0.214 61 G C 1.173 176.042 174.900 -0.053 0.000 1.176 61 G CA 0.547 45.620 45.100 -0.046 0.000 0.786 61 G HN 0.211 nan 8.290 nan 0.000 0.533 62 K N 0.705 121.069 120.400 -0.060 0.000 2.063 62 K HA -0.008 4.317 4.320 0.008 0.000 0.208 62 K C 2.916 179.473 176.600 -0.072 0.000 1.048 62 K CA 1.037 57.287 56.287 -0.062 0.000 0.928 62 K CB -0.234 32.227 32.500 -0.065 0.000 0.713 62 K HN 0.269 nan 8.250 nan 0.000 0.442 63 A N 1.599 124.374 122.820 -0.075 0.000 1.902 63 A HA -0.162 4.163 4.320 0.008 0.000 0.217 63 A C 2.137 179.641 177.584 -0.133 0.000 1.181 63 A CA 1.135 53.122 52.037 -0.083 0.000 0.623 63 A CB -0.544 18.418 19.000 -0.065 0.000 0.818 63 A HN 0.213 nan 8.150 nan 0.000 0.443 64 L N 0.409 121.549 121.223 -0.138 0.000 1.989 64 L HA -0.189 4.156 4.340 0.008 0.000 0.211 64 L C 2.084 178.695 176.870 -0.432 0.000 1.071 64 L CA 2.816 57.520 54.840 -0.227 0.000 0.749 64 L CB -0.726 41.274 42.059 -0.097 0.000 0.890 64 L HN 0.502 nan 8.230 nan 0.000 0.431 65 D N -1.327 118.950 120.400 -0.206 0.000 2.106 65 D HA -0.223 4.422 4.640 0.008 0.000 0.191 65 D C 1.912 178.117 176.300 -0.158 0.000 0.997 65 D CA 2.165 56.094 54.000 -0.117 0.000 0.834 65 D CB -0.253 40.528 40.800 -0.030 0.000 0.956 65 D HN 0.420 nan 8.370 nan 0.000 0.448 66 T N -0.667 113.808 114.554 -0.132 0.000 2.788 66 T HA -0.155 4.200 4.350 0.008 0.000 0.268 66 T C 2.055 176.687 174.700 -0.114 0.000 1.044 66 T CA 1.846 63.893 62.100 -0.088 0.000 1.139 66 T CB -0.536 68.296 68.868 -0.059 0.000 0.867 66 T HN 0.335 nan 8.240 nan 0.000 0.454 67 S N 1.604 117.178 115.700 -0.210 0.000 2.399 67 S HA -0.210 4.265 4.470 0.008 0.000 0.231 67 S C 1.682 176.218 174.600 -0.106 0.000 1.022 67 S CA 1.270 59.368 58.200 -0.170 0.000 0.983 67 S CB -0.830 62.254 63.200 -0.193 0.000 0.803 67 S HN 0.735 nan 8.310 nan 0.000 0.480 68 H N 1.920 120.988 119.070 -0.003 0.000 2.457 68 H HA 0.025 4.585 4.556 0.007 0.000 0.294 68 H C 2.609 177.933 175.328 -0.007 0.000 1.064 68 H CA 1.077 57.121 56.048 -0.007 0.000 1.330 68 H CB -0.176 29.581 29.762 -0.009 0.000 1.395 68 H HN 0.693 nan 8.280 nan 0.000 0.541 69 S N 0.614 116.361 115.700 0.080 0.000 2.474 69 S HA -0.163 4.312 4.470 0.008 0.000 0.235 69 S C 1.798 176.421 174.600 0.039 0.000 0.997 69 S CA 0.683 58.912 58.200 0.050 0.000 0.949 69 S CB -0.150 63.069 63.200 0.032 0.000 0.766 69 S HN 0.406 nan 8.310 nan 0.000 0.517 70 N N 1.886 120.609 118.700 0.037 0.000 2.091 70 N HA -0.120 4.625 4.740 0.008 0.000 0.193 70 N C 1.732 177.259 175.510 0.029 0.000 1.021 70 N CA 1.719 54.793 53.050 0.041 0.000 0.862 70 N CB -0.733 37.778 38.487 0.040 0.000 1.018 70 N HN 0.380 nan 8.380 nan 0.000 0.429 71 V N 1.592 121.513 119.914 0.012 0.000 2.233 71 V HA -0.214 3.911 4.120 0.008 0.000 0.247 71 V C 1.617 177.676 176.094 -0.059 0.000 1.050 71 V CA 1.465 63.739 62.300 -0.043 0.000 1.010 71 V CB -0.450 31.353 31.823 -0.034 0.000 0.637 71 V HN 0.241 nan 8.190 nan 0.000 0.444 72 M N -0.540 119.050 119.600 -0.016 0.000 2.964 72 M HA 0.066 4.551 4.480 0.008 0.000 0.195 72 M C 0.312 176.623 176.300 0.019 0.000 1.214 72 M CA 1.149 56.444 55.300 -0.008 0.000 1.151 72 M CB -1.167 31.439 32.600 0.009 0.000 1.747 72 M HN 0.426 nan 8.290 nan 0.000 0.438 73 Y N -1.733 118.576 120.300 0.015 0.000 3.148 73 Y HA 0.270 4.822 4.550 0.003 0.000 0.225 73 Y C -0.020 175.887 175.900 0.012 0.000 0.885 73 Y CA -0.606 57.502 58.100 0.013 0.000 1.140 73 Y CB 0.465 38.931 38.460 0.010 0.000 1.250 73 Y HN 0.032 nan 8.280 nan 0.000 0.671 74 S N 0.839 116.659 115.700 0.200 0.000 2.747 74 S HA 0.373 4.848 4.470 0.008 0.000 0.300 74 S C -0.552 174.115 174.600 0.111 0.000 1.121 74 S CA -0.641 57.636 58.200 0.128 0.000 0.995 74 S CB 1.293 64.540 63.200 0.080 0.000 1.113 74 S HN 0.414 nan 8.310 nan 0.000 0.547 75 N N 0.913 119.659 118.700 0.076 0.000 2.726 75 N HA 0.321 5.066 4.740 0.008 0.000 0.253 75 N C -1.901 173.634 175.510 0.041 0.000 1.530 75 N CA -0.186 52.900 53.050 0.060 0.000 0.772 75 N CB 0.161 38.686 38.487 0.062 0.000 1.220 75 N HN 0.430 nan 8.380 nan 0.000 0.508 76 C N 2.388 121.709 119.300 0.035 0.000 2.298 76 C HA 0.479 4.944 4.460 0.008 0.000 0.323 76 C C -0.037 174.963 174.990 0.017 0.000 1.284 76 C CA -1.071 57.962 59.018 0.025 0.000 1.577 76 C CB 0.650 28.404 27.740 0.025 0.000 2.249 76 C HN 0.305 nan 8.230 nan 0.000 0.497 77 K N 2.464 122.872 120.400 0.014 0.000 2.368 77 K HA 0.369 4.694 4.320 0.008 0.000 0.282 77 K C -0.456 176.143 176.600 -0.001 0.000 1.035 77 K CA -0.005 56.285 56.287 0.006 0.000 0.973 77 K CB 0.535 33.040 32.500 0.009 0.000 0.957 77 K HN 0.493 nan 8.250 nan 0.000 0.474 78 V N 3.412 123.316 119.914 -0.016 0.000 2.376 78 V HA 0.331 4.456 4.120 0.008 0.000 0.287 78 V C 0.050 176.125 176.094 -0.032 0.000 1.015 78 V CA -0.823 61.463 62.300 -0.025 0.000 0.834 78 V CB 1.439 33.238 31.823 -0.040 0.000 1.001 78 V HN 0.908 nan 8.190 nan 0.000 0.428 79 T N 1.340 115.882 114.554 -0.020 0.000 2.924 79 T HA 0.827 5.182 4.350 0.008 0.000 0.291 79 T C 0.095 174.784 174.700 -0.019 0.000 1.045 79 T CA -0.581 61.507 62.100 -0.020 0.000 1.015 79 T CB 2.109 70.972 68.868 -0.008 0.000 1.103 79 T HN 0.815 nan 8.240 nan 0.000 0.496 80 G N -0.051 108.733 108.800 -0.026 0.000 2.389 80 G HA2 0.590 4.555 3.960 0.008 0.000 0.328 80 G HA3 0.590 4.555 3.960 0.008 0.000 0.328 80 G C -0.771 174.117 174.900 -0.020 0.000 1.133 80 G CA -0.572 44.507 45.100 -0.034 0.000 0.891 80 G HN 0.865 nan 8.290 nan 0.000 0.485 84 S N -0.459 115.382 115.700 0.235 0.000 2.502 84 S HA 0.351 4.826 4.470 0.008 0.000 0.304 84 S C 0.268 174.809 174.600 -0.099 0.000 1.097 84 S CA -0.460 57.807 58.200 0.111 0.000 1.045 84 S CB 0.732 63.959 63.200 0.045 0.000 1.019 84 S HN 0.242 nan 8.310 nan 0.000 0.481 85 Y N 2.409 122.550 120.300 -0.264 0.000 2.497 85 Y HA -0.067 4.488 4.550 0.008 0.000 0.292 85 Y C 1.825 177.494 175.900 -0.386 0.000 1.137 85 Y CA 0.852 58.556 58.100 -0.659 0.000 1.285 85 Y CB 0.076 37.890 38.460 -1.078 0.000 0.991 85 Y HN 0.630 nan 8.280 nan 0.000 0.556 86 D N 0.057 120.415 120.400 -0.071 0.000 2.221 86 D HA -0.171 4.474 4.640 0.008 0.000 0.204 86 D C 1.218 177.493 176.300 -0.041 0.000 0.982 86 D CA 1.162 55.145 54.000 -0.028 0.000 0.857 86 D CB -0.271 40.530 40.800 0.002 0.000 0.934 86 D HN 0.426 nan 8.370 nan 0.000 0.475 87 D N 0.108 120.465 120.400 -0.071 0.000 2.392 87 D HA -0.042 4.603 4.640 0.008 0.000 0.228 87 D C 2.020 178.283 176.300 -0.063 0.000 1.003 87 D CA 0.046 54.015 54.000 -0.052 0.000 0.917 87 D CB 0.106 40.891 40.800 -0.025 0.000 0.890 87 D HN 0.302 nan 8.370 nan 0.000 0.532 88 L N 0.317 121.486 121.223 -0.090 0.000 2.376 88 L HA -0.055 4.290 4.340 0.008 0.000 0.219 88 L C 1.331 178.191 176.870 -0.015 0.000 1.133 88 L CA 0.396 55.201 54.840 -0.058 0.000 0.816 88 L CB -0.173 41.851 42.059 -0.057 0.000 0.933 88 L HN -0.177 nan 8.230 nan 0.000 0.449 89 K N 0.898 121.293 120.400 -0.008 0.000 2.473 89 K HA -0.007 4.318 4.320 0.008 0.000 0.277 89 K C 1.031 177.639 176.600 0.013 0.000 1.052 89 K CA 0.842 57.133 56.287 0.007 0.000 1.114 89 K CB -0.000 32.504 32.500 0.008 0.000 0.869 89 K HN 0.293 nan 8.250 nan 0.000 0.481 90 G N 2.265 111.077 108.800 0.021 0.000 2.160 90 G HA2 -0.313 3.652 3.960 0.008 0.000 0.251 90 G HA3 -0.313 3.652 3.960 0.008 0.000 0.251 90 G C 0.129 175.051 174.900 0.037 0.000 1.008 90 G CA 0.166 45.284 45.100 0.029 0.000 0.724 90 G HN 0.897 nan 8.290 nan 0.000 0.514 91 A N -0.198 122.643 122.820 0.034 0.000 2.477 91 A HA 0.515 4.840 4.320 0.008 0.000 0.246 91 A C 1.210 178.837 177.584 0.072 0.000 1.078 91 A CA 0.801 52.864 52.037 0.044 0.000 0.770 91 A CB 0.330 19.347 19.000 0.028 0.000 1.011 91 A HN 0.289 nan 8.150 nan 0.000 0.494 92 D N 0.795 121.252 120.400 0.096 0.000 2.240 92 D HA 0.103 4.748 4.640 0.008 0.000 0.206 92 D C -0.074 176.336 176.300 0.184 0.000 0.963 92 D CA 1.245 55.338 54.000 0.156 0.000 0.863 92 D CB 0.413 41.314 40.800 0.169 0.000 0.973 92 D HN 0.265 nan 8.370 nan 0.000 0.501 93 V N 1.383 121.378 119.914 0.136 0.000 2.686 93 V HA 0.302 4.427 4.120 0.008 0.000 0.306 93 V C -0.468 175.658 176.094 0.053 0.000 1.065 93 V CA -0.756 61.612 62.300 0.113 0.000 0.894 93 V CB 2.933 34.855 31.823 0.164 0.000 1.004 93 V HN -0.249 nan 8.190 nan 0.000 0.424 94 V N 6.057 125.974 119.914 0.005 0.000 2.483 94 V HA 0.559 4.684 4.120 0.008 0.000 0.297 94 V C -0.500 175.573 176.094 -0.035 0.000 1.027 94 V CA -0.387 61.907 62.300 -0.011 0.000 0.855 94 V CB 1.810 33.620 31.823 -0.022 0.000 0.995 94 V HN 0.709 nan 8.190 nan 0.000 0.424 95 I N 5.022 125.587 120.570 -0.010 0.000 2.362 95 I HA 0.450 4.625 4.170 0.008 0.000 0.289 95 I C -0.486 175.629 176.117 -0.003 0.000 0.994 95 I CA -0.747 60.543 61.300 -0.016 0.000 1.158 95 I CB 1.997 39.999 38.000 0.004 0.000 1.315 95 I HN 0.276 nan 8.210 nan 0.000 0.451 96 V N 5.198 125.102 119.914 -0.017 0.000 2.311 96 V HA 0.213 4.338 4.120 0.008 0.000 0.275 96 V C 0.884 176.975 176.094 -0.005 0.000 1.022 96 V CA -0.239 62.062 62.300 0.001 0.000 0.830 96 V CB 0.965 32.786 31.823 -0.004 0.000 1.012 96 V HN 0.924 nan 8.190 nan 0.000 0.452 97 T N 0.815 115.371 114.554 0.003 0.000 3.084 97 T HA 0.387 4.742 4.350 0.008 0.000 0.270 97 T C 0.694 175.383 174.700 -0.019 0.000 1.008 97 T CA 0.380 62.477 62.100 -0.005 0.000 0.900 97 T CB 0.466 69.331 68.868 -0.004 0.000 1.084 97 T HN 0.684 nan 8.240 nan 0.000 0.538 98 A N 0.482 123.296 122.820 -0.011 0.000 2.488 98 A HA 0.707 5.032 4.320 0.008 0.000 0.249 98 A C 1.143 178.692 177.584 -0.059 0.000 1.083 98 A CA 0.468 52.482 52.037 -0.039 0.000 0.768 98 A CB -0.469 18.549 19.000 0.029 0.000 1.017 98 A HN 1.063 nan 8.150 nan 0.000 0.496 99 G N 0.720 109.427 108.800 -0.154 0.000 2.419 99 G HA2 0.390 4.355 3.960 0.008 0.000 0.061 99 G HA3 0.390 4.355 3.960 0.008 0.000 0.061 99 G C -0.778 173.916 174.900 -0.345 0.000 0.907 99 G CA -0.244 44.776 45.100 -0.133 0.000 1.174 99 G HN 0.859 nan 8.290 nan 0.000 0.468 100 F N 0.019 119.981 119.950 0.020 0.000 2.678 100 F HA 0.480 5.013 4.527 0.009 0.000 0.308 100 F C 1.386 177.218 175.800 0.054 0.000 1.118 100 F CA 0.009 58.025 58.000 0.027 0.000 0.959 100 F CB 2.354 41.363 39.000 0.016 0.000 1.305 100 F HN 0.642 nan 8.300 nan 0.000 0.443 101 T N -1.672 113.083 114.554 0.336 0.000 2.818 101 T HA 0.171 4.526 4.350 0.008 0.000 0.246 101 T C 0.495 175.387 174.700 0.320 0.000 1.036 101 T CA 0.672 62.952 62.100 0.300 0.000 1.160 101 T CB 0.009 69.043 68.868 0.276 0.000 0.869 101 T HN 0.586 nan 8.240 nan 0.000 0.419 102 K N 1.176 121.742 120.400 0.277 0.000 1.995 102 K HA 0.606 4.931 4.320 0.008 0.000 0.244 102 K C 0.311 176.936 176.600 0.042 0.000 1.045 102 K CA -0.528 55.883 56.287 0.208 0.000 0.905 102 K CB 0.452 33.171 32.500 0.366 0.000 1.543 102 K HN 0.265 nan 8.250 nan 0.000 0.609 106 E N -0.992 119.278 120.200 0.117 0.000 2.541 106 E HA 0.052 4.407 4.350 0.008 0.000 0.219 106 E C -0.211 176.474 176.600 0.142 0.000 0.922 106 E CA -0.653 55.805 56.400 0.097 0.000 1.095 106 E CB 0.011 29.742 29.700 0.051 0.000 1.112 106 E HN 0.170 nan 8.360 nan 0.000 0.516 107 W N 3.180 124.481 121.300 0.001 0.000 2.471 107 W HA -0.187 4.478 4.660 0.008 0.000 0.341 107 W C 0.139 176.660 176.519 0.003 0.000 0.805 107 W CA 1.450 58.798 57.345 0.005 0.000 0.831 107 W CB -0.055 29.412 29.460 0.012 0.000 0.985 107 W HN 0.216 nan 8.180 nan 0.000 0.553 108 N N 2.838 121.274 118.700 -0.440 0.000 3.680 108 N HA 0.541 5.286 4.740 0.008 0.000 0.336 108 N C -1.342 173.868 175.510 -0.500 0.000 1.502 108 N CA -0.643 52.148 53.050 -0.432 0.000 0.658 108 N CB 0.911 39.287 38.487 -0.186 0.000 3.070 108 N HN 0.429 nan 8.380 nan 0.000 0.554 109 R N -0.047 120.276 120.500 -0.294 0.000 2.594 109 R HA 0.506 4.851 4.340 0.008 0.000 0.265 109 R C -1.976 174.239 176.300 -0.142 0.000 1.070 109 R CA -0.658 55.303 56.100 -0.232 0.000 0.909 109 R CB 1.896 32.060 30.300 -0.227 0.000 1.243 109 R HN 0.721 nan 8.270 nan 0.000 0.455 110 D N 0.049 120.383 120.400 -0.110 0.000 3.344 110 D HA 0.056 4.701 4.640 0.008 0.000 0.303 110 D C -0.868 175.394 176.300 -0.064 0.000 0.982 110 D CA 0.182 54.137 54.000 -0.076 0.000 0.731 110 D CB 0.496 41.254 40.800 -0.070 0.000 2.071 110 D HN 0.602 nan 8.370 nan 0.000 0.521 111 D N 0.026 120.398 120.400 -0.048 0.000 2.653 111 D HA -0.191 4.454 4.640 0.008 0.000 0.184 111 D C 1.320 177.598 176.300 -0.036 0.000 0.993 111 D CA 1.443 55.419 54.000 -0.041 0.000 1.027 111 D CB -0.902 39.869 40.800 -0.048 0.000 1.089 111 D HN 0.418 nan 8.370 nan 0.000 0.447 112 L N 0.508 121.710 121.223 -0.036 0.000 2.567 112 L HA 0.163 4.508 4.340 0.008 0.000 0.225 112 L C 2.497 179.368 176.870 0.003 0.000 1.119 112 L CA -0.008 54.823 54.840 -0.015 0.000 0.871 112 L CB -0.024 42.028 42.059 -0.011 0.000 1.036 112 L HN 0.068 nan 8.230 nan 0.000 0.459 113 L N 0.444 121.661 121.223 -0.009 0.000 1.970 113 L HA -0.173 4.172 4.340 0.008 0.000 0.212 113 L C -0.126 176.745 176.870 0.002 0.000 1.071 113 L CA 1.738 56.575 54.840 -0.005 0.000 0.751 113 L CB -1.804 40.248 42.059 -0.012 0.000 0.889 113 L HN 0.205 nan 8.230 nan 0.000 0.432 114 P HA -0.196 nan 4.420 nan 0.000 0.216 114 P C 1.912 179.214 177.300 0.004 0.000 1.150 114 P CA 1.465 64.564 63.100 -0.001 0.000 0.843 114 P CB 0.040 31.738 31.700 -0.004 0.000 0.787 115 L N -1.079 120.154 121.223 0.017 0.000 2.017 115 L HA -0.182 4.163 4.340 0.008 0.000 0.208 115 L C 2.140 179.034 176.870 0.040 0.000 1.073 115 L CA 1.522 56.385 54.840 0.037 0.000 0.745 115 L CB -0.899 41.201 42.059 0.067 0.000 0.894 115 L HN -0.037 nan 8.230 nan 0.000 0.432 116 N N -0.205 118.520 118.700 0.042 0.000 2.244 116 N HA -0.195 4.551 4.740 0.008 0.000 0.183 116 N C 1.548 177.061 175.510 0.005 0.000 1.016 116 N CA 1.017 54.087 53.050 0.034 0.000 0.866 116 N CB -0.534 37.976 38.487 0.038 0.000 0.980 116 N HN 0.387 nan 8.380 nan 0.000 0.430 117 N N 0.921 119.618 118.700 -0.005 0.000 2.120 117 N HA -0.128 4.617 4.740 0.008 0.000 0.188 117 N C 1.156 176.616 175.510 -0.084 0.000 1.024 117 N CA 0.837 53.870 53.050 -0.028 0.000 0.852 117 N CB 0.174 38.654 38.487 -0.011 0.000 1.003 117 N HN 0.051 nan 8.380 nan 0.000 0.424 118 K N 0.900 121.264 120.400 -0.060 0.000 2.147 118 K HA -0.059 4.266 4.320 0.008 0.000 0.205 118 K C 2.089 178.653 176.600 -0.060 0.000 1.049 118 K CA 0.527 56.770 56.287 -0.074 0.000 0.936 118 K CB -0.191 32.289 32.500 -0.033 0.000 0.722 118 K HN 0.401 nan 8.250 nan 0.000 0.446 119 I N 0.823 121.382 120.570 -0.018 0.000 2.202 119 I HA -0.260 3.915 4.170 0.008 0.000 0.242 119 I C 2.292 178.398 176.117 -0.018 0.000 1.091 119 I CA 1.017 62.324 61.300 0.011 0.000 1.368 119 I CB -0.236 37.786 38.000 0.038 0.000 1.058 119 I HN 0.069 nan 8.210 nan 0.000 0.410 120 M N -0.015 119.560 119.600 -0.042 0.000 2.254 120 M HA -0.099 4.386 4.480 0.008 0.000 0.265 120 M C 2.396 178.622 176.300 -0.123 0.000 1.066 120 M CA 1.664 56.940 55.300 -0.040 0.000 1.123 120 M CB -0.891 31.709 32.600 0.001 0.000 1.388 120 M HN 0.224 nan 8.290 nan 0.000 0.425 121 I N 0.121 120.510 120.570 -0.301 0.000 2.179 121 I HA -0.295 3.880 4.170 0.008 0.000 0.242 121 I C 2.585 178.534 176.117 -0.281 0.000 1.088 121 I CA 1.410 62.406 61.300 -0.506 0.000 1.357 121 I CB -0.334 37.326 38.000 -0.567 0.000 1.051 121 I HN 0.383 nan 8.210 nan 0.000 0.409 122 E N 1.321 121.396 120.200 -0.209 0.000 2.072 122 E HA -0.204 4.151 4.350 0.008 0.000 0.191 122 E C 2.333 178.792 176.600 -0.235 0.000 0.985 122 E CA 1.233 57.499 56.400 -0.224 0.000 0.801 122 E CB 0.016 29.646 29.700 -0.117 0.000 0.750 122 E HN 0.443 nan 8.360 nan 0.000 0.452 123 I N 0.698 121.203 120.570 -0.108 0.000 2.179 123 I HA -0.175 4.000 4.170 0.008 0.000 0.242 123 I C 2.607 178.692 176.117 -0.052 0.000 1.088 123 I CA 1.105 62.385 61.300 -0.034 0.000 1.357 123 I CB -0.745 37.293 38.000 0.063 0.000 1.051 123 I HN 0.250 nan 8.210 nan 0.000 0.409 124 G N 0.902 109.669 108.800 -0.056 0.000 2.529 124 G HA2 -0.269 3.696 3.960 0.008 0.000 0.219 124 G HA3 -0.269 3.696 3.960 0.008 0.000 0.219 124 G C 1.731 176.578 174.900 -0.088 0.000 1.177 124 G CA 1.063 46.144 45.100 -0.031 0.000 0.773 124 G HN 0.505 nan 8.290 nan 0.000 0.573 125 G N 0.165 108.852 108.800 -0.189 0.000 2.476 125 G HA2 -0.269 3.696 3.960 0.008 0.000 0.218 125 G HA3 -0.269 3.696 3.960 0.008 0.000 0.218 125 G C 1.545 176.268 174.900 -0.296 0.000 1.164 125 G CA 1.440 46.370 45.100 -0.283 0.000 0.768 125 G HN 0.625 nan 8.290 nan 0.000 0.560 126 H N -0.022 118.933 119.070 -0.191 0.000 2.357 126 H HA 0.101 4.662 4.556 0.009 0.000 0.301 126 H C 2.643 177.913 175.328 -0.096 0.000 1.082 126 H CA 1.101 57.045 56.048 -0.174 0.000 1.342 126 H CB -0.050 29.536 29.762 -0.292 0.000 1.389 126 H HN 0.314 nan 8.280 nan 0.000 0.511 127 I N 0.795 121.382 120.570 0.028 0.000 2.163 127 I HA -0.318 3.857 4.170 0.008 0.000 0.243 127 I C 2.497 178.614 176.117 -0.001 0.000 1.085 127 I CA 1.434 62.741 61.300 0.011 0.000 1.347 127 I CB -0.244 37.757 38.000 0.003 0.000 1.044 127 I HN 0.206 nan 8.210 nan 0.000 0.408 128 K N 0.649 121.035 120.400 -0.023 0.000 2.074 128 K HA -0.258 4.067 4.320 0.008 0.000 0.209 128 K C 2.096 178.684 176.600 -0.019 0.000 1.048 128 K CA 1.749 58.020 56.287 -0.027 0.000 0.926 128 K CB -0.130 32.340 32.500 -0.049 0.000 0.713 128 K HN 0.265 nan 8.250 nan 0.000 0.444 129 N N 0.179 118.865 118.700 -0.023 0.000 2.250 129 N HA -0.054 4.691 4.740 0.008 0.000 0.181 129 N C 1.573 177.089 175.510 0.010 0.000 1.017 129 N CA 0.961 54.005 53.050 -0.010 0.000 0.866 129 N CB 0.255 38.733 38.487 -0.016 0.000 0.985 129 N HN 0.186 nan 8.380 nan 0.000 0.429 130 L N -0.543 120.691 121.223 0.019 0.000 2.609 130 L HA 0.268 4.613 4.340 0.008 0.000 0.230 130 L C 0.215 177.097 176.870 0.020 0.000 1.064 130 L CA -0.081 54.773 54.840 0.023 0.000 0.873 130 L CB 0.627 42.704 42.059 0.029 0.000 1.139 130 L HN 0.155 nan 8.230 nan 0.000 0.490 131 C N -2.599 116.714 119.300 0.021 0.000 2.701 131 C HA 0.356 4.821 4.460 0.008 0.000 0.336 131 C C 0.854 175.862 174.990 0.030 0.000 1.123 131 C CA -1.375 57.659 59.018 0.027 0.000 1.326 131 C CB 0.443 28.198 27.740 0.025 0.000 1.833 131 C HN 0.537 nan 8.230 nan 0.000 0.473 132 N N 0.638 119.373 118.700 0.059 0.000 2.139 132 N HA -0.252 4.493 4.740 0.008 0.000 0.233 132 N C 0.662 176.238 175.510 0.111 0.000 1.321 132 N CA 1.052 54.153 53.050 0.084 0.000 0.801 132 N CB -0.295 38.239 38.487 0.079 0.000 1.254 132 N HN 1.107 nan 8.380 nan 0.000 0.625 133 A N 0.260 123.132 122.820 0.088 0.000 2.371 133 A HA 0.406 4.731 4.320 0.008 0.000 0.257 133 A C -0.073 177.562 177.584 0.085 0.000 1.089 133 A CA -0.379 51.713 52.037 0.092 0.000 0.794 133 A CB 0.281 19.312 19.000 0.052 0.000 1.029 133 A HN 0.234 nan 8.150 nan 0.000 0.488 134 F N 3.010 122.863 119.950 -0.162 0.000 2.410 134 F HA 0.492 5.024 4.527 0.008 0.000 0.348 134 F C -0.322 175.354 175.800 -0.206 0.000 1.106 134 F CA -0.991 56.806 58.000 -0.338 0.000 1.163 134 F CB 0.569 38.959 39.000 -1.015 0.000 1.129 134 F HN 0.303 nan 8.300 nan 0.000 0.516 135 I N 7.927 128.075 120.570 -0.703 0.000 2.404 135 I HA 0.356 4.532 4.170 0.008 0.000 0.293 135 I C -0.351 175.420 176.117 -0.576 0.000 0.992 135 I CA -0.793 60.235 61.300 -0.455 0.000 1.149 135 I CB 1.390 39.248 38.000 -0.237 0.000 1.315 135 I HN 0.484 nan 8.210 nan 0.000 0.446 136 I N 6.101 126.469 120.570 -0.337 0.000 2.382 136 I HA 0.367 4.542 4.170 0.008 0.000 0.286 136 I C -0.327 175.707 176.117 -0.139 0.000 1.002 136 I CA -0.800 60.357 61.300 -0.239 0.000 1.135 136 I CB 2.091 40.007 38.000 -0.140 0.000 1.288 136 I HN 0.150 nan 8.210 nan 0.000 0.448 137 V N 7.272 127.109 119.914 -0.128 0.000 2.439 137 V HA 0.255 4.380 4.120 0.008 0.000 0.282 137 V C 0.611 176.658 176.094 -0.080 0.000 1.039 137 V CA -0.267 61.976 62.300 -0.095 0.000 0.913 137 V CB 1.761 33.518 31.823 -0.111 0.000 0.983 137 V HN 0.629 nan 8.190 nan 0.000 0.460 138 V N 1.860 121.739 119.914 -0.058 0.000 3.371 138 V HA 0.037 4.162 4.120 0.008 0.000 0.246 138 V C 1.043 177.116 176.094 -0.034 0.000 1.303 138 V CA 0.359 62.627 62.300 -0.054 0.000 1.156 138 V CB 0.385 32.189 31.823 -0.032 0.000 0.929 138 V HN 0.914 nan 8.190 nan 0.000 0.459 139 T N 3.265 117.807 114.554 -0.020 0.000 2.800 139 T HA -0.015 4.340 4.350 0.008 0.000 0.283 139 T C 0.269 174.971 174.700 0.003 0.000 0.999 139 T CA 0.454 62.554 62.100 -0.001 0.000 1.176 139 T CB -0.270 68.596 68.868 -0.003 0.000 0.973 139 T HN 0.257 nan 8.240 nan 0.000 0.519 140 N N 4.412 123.129 118.700 0.028 0.000 2.525 140 N HA 0.192 4.937 4.740 0.008 0.000 0.271 140 N C -2.243 173.271 175.510 0.006 0.000 1.194 140 N CA -1.580 51.490 53.050 0.032 0.000 0.964 140 N CB 0.572 39.089 38.487 0.049 0.000 1.126 140 N HN 0.386 nan 8.380 nan 0.000 0.452 141 P HA -0.003 nan 4.420 nan 0.000 0.276 141 P C 1.036 178.337 177.300 0.002 0.000 1.264 141 P CA -0.107 62.995 63.100 0.005 0.000 0.769 141 P CB 0.876 32.563 31.700 -0.021 0.000 0.840 142 V N 3.809 123.738 119.914 0.026 0.000 2.343 142 V HA -0.219 3.906 4.120 0.008 0.000 0.247 142 V C 1.590 177.658 176.094 -0.043 0.000 1.051 142 V CA 2.094 64.383 62.300 -0.018 0.000 1.036 142 V CB -0.668 31.129 31.823 -0.042 0.000 0.654 142 V HN 0.443 nan 8.190 nan 0.000 0.451 143 D N -0.434 119.959 120.400 -0.012 0.000 2.264 143 D HA -0.101 4.544 4.640 0.008 0.000 0.208 143 D C 2.076 178.350 176.300 -0.043 0.000 0.966 143 D CA 1.552 55.547 54.000 -0.008 0.000 0.864 143 D CB 0.149 40.953 40.800 0.006 0.000 0.933 143 D HN 0.507 nan 8.370 nan 0.000 0.499 144 V N 1.099 120.983 119.914 -0.050 0.000 2.331 144 V HA -0.153 3.972 4.120 0.008 0.000 0.242 144 V C 2.472 178.509 176.094 -0.096 0.000 1.034 144 V CA 0.834 63.101 62.300 -0.055 0.000 1.027 144 V CB -0.267 31.538 31.823 -0.030 0.000 0.667 144 V HN 0.108 nan 8.190 nan 0.000 0.457 145 M N -0.085 119.463 119.600 -0.086 0.000 2.213 145 M HA -0.109 4.376 4.480 0.008 0.000 0.263 145 M C 2.340 178.548 176.300 -0.153 0.000 1.062 145 M CA 1.480 56.729 55.300 -0.085 0.000 1.105 145 M CB -1.231 31.336 32.600 -0.055 0.000 1.385 145 M HN 0.337 nan 8.290 nan 0.000 0.417 146 V N -0.062 119.696 119.914 -0.261 0.000 2.453 146 V HA -0.254 3.871 4.120 0.008 0.000 0.247 146 V C 2.306 177.974 176.094 -0.710 0.000 1.048 146 V CA 1.908 63.951 62.300 -0.428 0.000 1.049 146 V CB -0.343 31.222 31.823 -0.431 0.000 0.672 146 V HN 0.561 nan 8.190 nan 0.000 0.457 147 Q N -0.999 118.309 119.800 -0.820 0.000 2.119 147 Q HA -0.187 4.159 4.340 0.008 0.000 0.201 147 Q C 2.125 178.050 176.000 -0.126 0.000 0.972 147 Q CA 1.782 57.239 55.803 -0.577 0.000 0.847 147 Q CB -0.040 28.574 28.738 -0.206 0.000 0.903 147 Q HN 0.560 nan 8.270 nan 0.000 0.433 148 L N 0.495 121.660 121.223 -0.097 0.000 2.017 148 L HA -0.204 4.141 4.340 0.008 0.000 0.208 148 L C 2.228 179.156 176.870 0.097 0.000 1.073 148 L CA 1.552 56.410 54.840 0.030 0.000 0.745 148 L CB -0.975 41.135 42.059 0.084 0.000 0.894 148 L HN 0.325 nan 8.230 nan 0.000 0.432 149 L N -1.791 119.454 121.223 0.036 0.000 2.046 149 L HA -0.265 4.080 4.340 0.008 0.000 0.208 149 L C 2.548 179.446 176.870 0.045 0.000 1.077 149 L CA 1.207 56.075 54.840 0.048 0.000 0.747 149 L CB -0.340 41.712 42.059 -0.010 0.000 0.896 149 L HN 0.279 nan 8.230 nan 0.000 0.432 150 F N 1.315 121.181 119.950 -0.140 0.000 2.091 150 F HA -0.297 4.235 4.527 0.008 0.000 0.299 150 F C 2.299 178.054 175.800 -0.075 0.000 1.103 150 F CA 2.115 60.071 58.000 -0.073 0.000 1.228 150 F CB -0.306 38.680 39.000 -0.022 0.000 0.984 150 F HN 0.134 nan 8.300 nan 0.000 0.477 151 E N -1.171 118.814 120.200 -0.358 0.000 2.072 151 E HA -0.208 4.147 4.350 0.008 0.000 0.191 151 E C 1.887 178.181 176.600 -0.510 0.000 0.985 151 E CA 1.668 57.728 56.400 -0.567 0.000 0.801 151 E CB -0.334 29.035 29.700 -0.552 0.000 0.750 151 E HN 0.642 nan 8.360 nan 0.000 0.452 152 H N -0.785 118.200 119.070 -0.142 0.000 2.535 152 H HA 0.045 4.606 4.556 0.008 0.000 0.273 152 H C 2.209 177.466 175.328 -0.118 0.000 0.983 152 H CA 1.108 57.083 56.048 -0.121 0.000 1.238 152 H CB 0.330 30.031 29.762 -0.101 0.000 1.412 152 H HN 0.087 nan 8.280 nan 0.000 0.562 153 S N -0.875 114.810 115.700 -0.025 0.000 2.478 153 S HA 0.108 4.583 4.470 0.008 0.000 0.222 153 S C 2.042 176.606 174.600 -0.060 0.000 1.008 153 S CA 0.325 58.507 58.200 -0.030 0.000 0.928 153 S CB 0.003 63.202 63.200 -0.001 0.000 0.781 153 S HN 0.576 nan 8.310 nan 0.000 0.518 154 G N 1.492 110.213 108.800 -0.132 0.000 2.166 154 G HA2 -0.280 3.685 3.960 0.008 0.000 0.260 154 G HA3 -0.280 3.685 3.960 0.008 0.000 0.260 154 G C 0.248 175.112 174.900 -0.061 0.000 0.986 154 G CA 0.391 45.404 45.100 -0.145 0.000 0.683 154 G HN 1.586 nan 8.290 nan 0.000 0.527 155 V N -1.941 117.980 119.914 0.011 0.000 2.811 155 V HA 0.659 4.784 4.120 0.008 0.000 0.302 155 V C -1.018 175.203 176.094 0.211 0.000 1.063 155 V CA -2.014 60.347 62.300 0.101 0.000 1.088 155 V CB 0.712 32.599 31.823 0.107 0.000 0.982 155 V HN 0.098 nan 8.190 nan 0.000 0.485 156 P HA 0.125 nan 4.420 nan 0.000 0.269 156 P C 0.763 178.240 177.300 0.295 0.000 1.217 156 P CA -0.289 62.950 63.100 0.232 0.000 0.783 156 P CB 0.353 32.143 31.700 0.150 0.000 0.898 157 K N 2.316 122.874 120.400 0.262 0.000 2.211 157 K HA -0.198 4.127 4.320 0.008 0.000 0.204 157 K C 0.850 177.442 176.600 -0.014 0.000 1.047 157 K CA 1.809 58.098 56.287 0.003 0.000 0.935 157 K CB -0.647 31.808 32.500 -0.075 0.000 0.728 157 K HN 0.421 nan 8.250 nan 0.000 0.452 158 N N 0.800 119.543 118.700 0.072 0.000 2.398 158 N HA -0.041 4.704 4.740 0.008 0.000 0.188 158 N C 0.422 176.061 175.510 0.215 0.000 1.122 158 N CA 0.253 53.369 53.050 0.109 0.000 0.866 158 N CB 0.357 38.905 38.487 0.101 0.000 0.970 158 N HN 0.117 nan 8.380 nan 0.000 0.462 159 K N 0.552 121.064 120.400 0.188 0.000 2.455 159 K HA 0.334 4.659 4.320 0.008 0.000 0.206 159 K C -0.325 176.222 176.600 -0.089 0.000 1.027 159 K CA -0.179 56.243 56.287 0.224 0.000 1.113 159 K CB 1.050 33.670 32.500 0.200 0.000 0.850 159 K HN 0.282 nan 8.250 nan 0.000 0.503 160 I N 1.036 121.540 120.570 -0.110 0.000 2.644 160 I HA 0.385 4.560 4.170 0.008 0.000 0.291 160 I C -1.537 174.514 176.117 -0.110 0.000 1.180 160 I CA -1.030 60.138 61.300 -0.220 0.000 1.040 160 I CB 1.414 39.395 38.000 -0.032 0.000 1.255 160 I HN -0.012 nan 8.210 nan 0.000 0.422 161 I N 3.664 124.112 120.570 -0.203 0.000 3.174 161 I HA 0.904 5.079 4.170 0.008 0.000 0.313 161 I C -0.500 175.579 176.117 -0.064 0.000 1.155 161 I CA -0.956 60.319 61.300 -0.042 0.000 0.977 161 I CB 2.115 40.108 38.000 -0.010 0.000 1.248 161 I HN 0.551 nan 8.210 nan 0.000 0.453 162 G N 2.321 111.121 108.800 0.000 0.000 2.416 162 G HA2 0.577 4.542 3.960 0.008 0.000 0.329 162 G HA3 0.577 4.542 3.960 0.008 0.000 0.329 162 G C -1.254 173.621 174.900 -0.042 0.000 1.173 162 G CA -0.773 44.303 45.100 -0.040 0.000 0.929 162 G HN 0.655 nan 8.290 nan 0.000 0.475 163 L N 2.612 123.787 121.223 -0.080 0.000 2.462 163 L HA 0.597 4.942 4.340 0.008 0.000 0.272 163 L C 0.861 177.619 176.870 -0.186 0.000 1.166 163 L CA 1.606 56.383 54.840 -0.106 0.000 0.880 163 L CB 0.853 42.841 42.059 -0.117 0.000 1.142 163 L HN 0.715 nan 8.230 nan 0.000 0.473 164 G N 2.591 111.313 108.800 -0.131 0.000 3.125 164 G HA2 0.132 4.097 3.960 0.008 0.000 0.136 164 G HA3 0.132 4.097 3.960 0.008 0.000 0.136 164 G C 0.813 175.731 174.900 0.030 0.000 1.411 164 G CA 0.238 45.279 45.100 -0.098 0.000 1.130 164 G HN 0.832 nan 8.290 nan 0.000 0.701 165 G N 0.856 109.681 108.800 0.041 0.000 2.442 165 G HA2 -0.046 3.919 3.960 0.008 0.000 0.219 165 G HA3 -0.046 3.919 3.960 0.008 0.000 0.219 165 G C 1.760 176.682 174.900 0.036 0.000 1.141 165 G CA 1.976 47.103 45.100 0.045 0.000 0.763 165 G HN 0.521 nan 8.290 nan 0.000 0.554 166 V N 0.710 120.639 119.914 0.024 0.000 2.332 166 V HA -0.177 3.948 4.120 0.008 0.000 0.248 166 V C 2.662 178.767 176.094 0.019 0.000 1.055 166 V CA 1.828 64.141 62.300 0.022 0.000 1.038 166 V CB -0.493 31.342 31.823 0.020 0.000 0.651 166 V HN 0.387 nan 8.190 nan 0.000 0.450 167 L N 0.097 121.330 121.223 0.017 0.000 2.044 167 L HA -0.066 4.279 4.340 0.008 0.000 0.205 167 L C 2.101 179.001 176.870 0.050 0.000 1.075 167 L CA 1.962 56.815 54.840 0.022 0.000 0.747 167 L CB -0.883 41.185 42.059 0.015 0.000 0.903 167 L HN 0.244 nan 8.230 nan 0.000 0.435 168 D N -0.528 119.927 120.400 0.091 0.000 2.104 168 D HA -0.193 4.452 4.640 0.008 0.000 0.194 168 D C 2.181 178.513 176.300 0.055 0.000 0.994 168 D CA 2.133 56.190 54.000 0.095 0.000 0.830 168 D CB -0.390 40.479 40.800 0.115 0.000 0.959 168 D HN 0.585 nan 8.370 nan 0.000 0.452 169 T N -1.114 113.465 114.554 0.042 0.000 2.904 169 T HA -0.125 4.230 4.350 0.008 0.000 0.267 169 T C 2.081 176.795 174.700 0.023 0.000 1.059 169 T CA 1.655 63.777 62.100 0.036 0.000 1.137 169 T CB -0.369 68.519 68.868 0.033 0.000 0.879 169 T HN 0.124 nan 8.240 nan 0.000 0.467 170 S N 1.942 117.647 115.700 0.008 0.000 2.383 170 S HA -0.189 4.286 4.470 0.008 0.000 0.229 170 S C 2.217 176.781 174.600 -0.060 0.000 1.030 170 S CA 0.960 59.151 58.200 -0.015 0.000 1.002 170 S CB -0.485 62.698 63.200 -0.029 0.000 0.829 170 S HN 0.497 nan 8.310 nan 0.000 0.467 171 R N 0.692 121.137 120.500 -0.093 0.000 2.070 171 R HA 0.173 4.518 4.340 0.008 0.000 0.233 171 R C 2.405 178.565 176.300 -0.234 0.000 1.137 171 R CA 1.287 57.234 56.100 -0.255 0.000 0.945 171 R CB -1.031 29.219 30.300 -0.083 0.000 0.845 171 R HN 0.431 nan 8.270 nan 0.000 0.430 172 L N 1.351 122.588 121.223 0.023 0.000 2.012 172 L HA -0.185 4.160 4.340 0.008 0.000 0.210 172 L C 1.553 178.474 176.870 0.085 0.000 1.073 172 L CA 1.926 56.855 54.840 0.148 0.000 0.748 172 L CB -0.401 41.761 42.059 0.172 0.000 0.891 172 L HN 0.041 nan 8.230 nan 0.000 0.431 173 K N -1.702 118.721 120.400 0.039 0.000 2.009 173 K HA -0.268 4.057 4.320 0.008 0.000 0.210 173 K C 2.159 178.748 176.600 -0.018 0.000 1.049 173 K CA 2.123 58.420 56.287 0.017 0.000 0.929 173 K CB -0.674 31.840 32.500 0.023 0.000 0.714 173 K HN 0.308 nan 8.250 nan 0.000 0.440 174 Y N 0.648 120.854 120.300 -0.157 0.000 2.081 174 Y HA -0.333 4.222 4.550 0.008 0.000 0.280 174 Y C 1.987 177.817 175.900 -0.117 0.000 1.163 174 Y CA 1.743 59.727 58.100 -0.194 0.000 1.135 174 Y CB -0.445 37.822 38.460 -0.323 0.000 0.970 174 Y HN 0.125 nan 8.280 nan 0.000 0.498 175 Y N -1.017 119.322 120.300 0.064 0.000 2.200 175 Y HA -0.229 4.326 4.550 0.009 0.000 0.290 175 Y C 2.462 178.309 175.900 -0.087 0.000 1.137 175 Y CA 1.040 59.138 58.100 -0.002 0.000 1.163 175 Y CB -0.341 38.161 38.460 0.070 0.000 0.988 175 Y HN 0.074 nan 8.280 nan 0.000 0.518 176 I N -0.167 120.441 120.570 0.064 0.000 2.226 176 I HA -0.320 3.855 4.170 0.008 0.000 0.245 176 I C 2.646 178.692 176.117 -0.118 0.000 1.100 176 I CA 1.595 62.877 61.300 -0.030 0.000 1.374 176 I CB -0.475 37.505 38.000 -0.033 0.000 1.057 176 I HN 0.246 nan 8.210 nan 0.000 0.413 177 S N 0.388 115.989 115.700 -0.165 0.000 2.399 177 S HA -0.219 4.256 4.470 0.008 0.000 0.231 177 S C 1.960 176.422 174.600 -0.230 0.000 1.022 177 S CA 0.933 59.006 58.200 -0.211 0.000 0.983 177 S CB -0.263 62.795 63.200 -0.236 0.000 0.803 177 S HN 0.397 nan 8.310 nan 0.000 0.480 178 Q N 1.075 120.706 119.800 -0.281 0.000 2.187 178 Q HA 0.156 4.501 4.340 0.008 0.000 0.199 178 Q C 2.084 178.022 176.000 -0.105 0.000 0.957 178 Q CA 1.290 56.963 55.803 -0.216 0.000 0.857 178 Q CB -0.481 28.110 28.738 -0.245 0.000 0.929 178 Q HN 0.620 nan 8.270 nan 0.000 0.453 179 K N 0.947 121.299 120.400 -0.080 0.000 2.097 179 K HA -0.006 4.319 4.320 0.008 0.000 0.205 179 K C 1.702 178.268 176.600 -0.057 0.000 1.050 179 K CA 0.898 57.153 56.287 -0.054 0.000 0.938 179 K CB -0.087 32.386 32.500 -0.044 0.000 0.718 179 K HN 0.145 nan 8.250 nan 0.000 0.442 180 L N 0.423 121.592 121.223 -0.091 0.000 2.592 180 L HA 0.138 4.483 4.340 0.008 0.000 0.227 180 L C -0.231 176.603 176.870 -0.060 0.000 1.127 180 L CA -0.125 54.663 54.840 -0.087 0.000 0.884 180 L CB -0.249 41.688 42.059 -0.205 0.000 1.065 180 L HN 0.247 nan 8.230 nan 0.000 0.457 181 N N 0.766 119.424 118.700 -0.070 0.000 2.756 181 N HA -0.129 4.616 4.740 0.008 0.000 0.248 181 N C -0.457 175.026 175.510 -0.046 0.000 1.062 181 N CA 1.002 54.022 53.050 -0.051 0.000 0.696 181 N CB -1.418 37.057 38.487 -0.020 0.000 0.946 181 N HN 0.319 nan 8.380 nan 0.000 0.548 182 V N -4.011 115.859 119.914 -0.074 0.000 3.126 182 V HA 0.565 4.690 4.120 0.008 0.000 0.314 182 V C 1.076 177.131 176.094 -0.065 0.000 1.138 182 V CA -1.264 61.002 62.300 -0.056 0.000 1.034 182 V CB 2.067 33.852 31.823 -0.062 0.000 1.075 182 V HN 0.287 nan 8.190 nan 0.000 0.442 183 C N 3.903 123.181 119.300 -0.036 0.000 2.590 183 C HA 0.272 4.737 4.460 0.008 0.000 0.411 183 C C -0.323 174.644 174.990 -0.037 0.000 1.420 183 C CA 0.020 59.023 59.018 -0.024 0.000 1.643 183 C CB 0.120 27.858 27.740 -0.003 0.000 2.528 183 C HN 0.911 nan 8.230 nan 0.000 0.606 184 P HA -0.177 nan 4.420 nan 0.000 0.215 184 P C 1.662 178.965 177.300 0.005 0.000 1.163 184 P CA 1.699 64.789 63.100 -0.017 0.000 0.894 184 P CB -0.125 31.640 31.700 0.109 0.000 0.791 185 R N -0.600 119.913 120.500 0.021 0.000 2.293 185 R HA -0.114 4.231 4.340 0.008 0.000 0.219 185 R C 0.959 177.265 176.300 0.010 0.000 1.091 185 R CA 0.974 57.086 56.100 0.019 0.000 1.004 185 R CB -0.500 29.814 30.300 0.023 0.000 0.865 185 R HN 0.143 nan 8.270 nan 0.000 0.469 186 D N -0.303 120.096 120.400 -0.002 0.000 2.371 186 D HA -0.022 4.623 4.640 0.008 0.000 0.221 186 D C -0.118 176.173 176.300 -0.016 0.000 0.986 186 D CA 0.505 54.502 54.000 -0.004 0.000 0.899 186 D CB 0.291 41.087 40.800 -0.006 0.000 0.902 186 D HN -0.049 nan 8.370 nan 0.000 0.530 187 V N 1.172 121.071 119.914 -0.025 0.000 2.407 187 V HA 0.197 4.322 4.120 0.008 0.000 0.278 187 V C 0.259 176.359 176.094 0.011 0.000 1.037 187 V CA -0.756 61.528 62.300 -0.027 0.000 0.900 187 V CB 1.371 33.167 31.823 -0.046 0.000 0.983 187 V HN -0.057 nan 8.190 nan 0.000 0.459 188 N N 2.202 120.920 118.700 0.030 0.000 2.361 188 N HA 0.811 5.556 4.740 0.008 0.000 0.302 188 N C -0.751 174.805 175.510 0.075 0.000 1.074 188 N CA -0.294 52.788 53.050 0.052 0.000 0.850 188 N CB 1.658 40.182 38.487 0.061 0.000 1.228 188 N HN 0.899 nan 8.380 nan 0.000 0.491 189 A N 2.372 125.239 122.820 0.079 0.000 2.589 189 A HA 0.549 4.874 4.320 0.008 0.000 0.296 189 A C -1.763 175.862 177.584 0.068 0.000 1.062 189 A CA -0.542 51.554 52.037 0.098 0.000 0.686 189 A CB 1.022 20.083 19.000 0.102 0.000 1.282 189 A HN 0.563 nan 8.150 nan 0.000 0.404 190 L N 2.122 123.379 121.223 0.057 0.000 2.325 190 L HA 0.598 4.943 4.340 0.008 0.000 0.281 190 L C -0.952 175.896 176.870 -0.036 0.000 1.004 190 L CA -0.225 54.605 54.840 -0.015 0.000 0.823 190 L CB 1.553 43.542 42.059 -0.117 0.000 1.236 190 L HN 0.599 nan 8.230 nan 0.000 0.415 191 I N 4.440 124.991 120.570 -0.032 0.000 2.389 191 I HA 0.538 4.713 4.170 0.008 0.000 0.288 191 I C 0.033 176.127 176.117 -0.038 0.000 0.999 191 I CA -0.691 60.579 61.300 -0.051 0.000 1.129 191 I CB 1.887 39.865 38.000 -0.038 0.000 1.288 191 I HN 0.385 nan 8.210 nan 0.000 0.444 192 V N 2.389 122.273 119.914 -0.050 0.000 3.165 192 V HA 1.001 5.126 4.120 0.008 0.000 0.307 192 V C 0.635 176.658 176.094 -0.119 0.000 1.281 192 V CA 0.293 62.579 62.300 -0.023 0.000 1.056 192 V CB 0.864 32.707 31.823 0.033 0.000 1.178 192 V HN 0.934 nan 8.190 nan 0.000 0.475 193 G N -0.006 108.643 108.800 -0.251 0.000 5.347 193 G HA2 0.212 4.177 3.960 0.008 0.000 0.299 193 G HA3 0.212 4.177 3.960 0.008 0.000 0.299 193 G C 0.374 174.933 174.900 -0.569 0.000 1.492 193 G CA 0.645 45.186 45.100 -0.931 0.000 0.991 193 G HN 2.590 nan 8.290 nan 0.000 0.749 194 A N -0.935 121.693 122.820 -0.321 0.000 2.587 194 A HA 0.702 5.027 4.320 0.008 0.000 0.293 194 A C -0.783 176.761 177.584 -0.067 0.000 1.087 194 A CA 0.622 52.554 52.037 -0.175 0.000 0.692 194 A CB 1.235 20.119 19.000 -0.194 0.000 1.291 194 A HN 1.850 nan 8.150 nan 0.000 0.407 195 H N 0.113 119.132 119.070 -0.085 0.000 2.610 195 H HA 0.566 5.128 4.556 0.009 0.000 0.336 195 H C 0.652 175.952 175.328 -0.046 0.000 1.087 195 H CA 1.588 57.606 56.048 -0.049 0.000 1.405 195 H CB 0.785 30.533 29.762 -0.023 0.000 1.460 195 H HN 1.966 nan 8.280 nan 0.000 0.538 196 G N 3.655 112.127 108.800 -0.547 0.000 2.362 196 G HA2 -0.252 3.713 3.960 0.008 0.000 0.517 196 G HA3 -0.252 3.713 3.960 0.008 0.000 0.517 196 G C 0.234 175.011 174.900 -0.206 0.000 1.256 196 G CA -0.221 44.665 45.100 -0.357 0.000 1.027 196 G HN 0.592 nan 8.290 nan 0.000 0.491 197 N N 0.053 118.671 118.700 -0.135 0.000 2.364 197 N HA -0.044 4.701 4.740 0.008 0.000 0.183 197 N C 1.706 177.165 175.510 -0.085 0.000 1.022 197 N CA 1.097 54.095 53.050 -0.087 0.000 0.883 197 N CB -0.009 38.443 38.487 -0.058 0.000 0.965 197 N HN 0.389 nan 8.380 nan 0.000 0.438 198 K N 0.806 121.143 120.400 -0.106 0.000 2.437 198 K HA 0.128 4.453 4.320 0.008 0.000 0.198 198 K C 0.475 176.994 176.600 -0.134 0.000 1.024 198 K CA -0.178 56.043 56.287 -0.110 0.000 1.148 198 K CB -0.408 32.020 32.500 -0.119 0.000 0.860 198 K HN 0.454 nan 8.250 nan 0.000 0.515 199 M N -0.431 119.089 119.600 -0.134 0.000 2.251 199 M HA 0.042 4.527 4.480 0.008 0.000 0.343 199 M C -0.065 176.154 176.300 -0.134 0.000 1.245 199 M CA 0.358 55.576 55.300 -0.136 0.000 1.061 199 M CB 0.218 32.749 32.600 -0.116 0.000 1.723 199 M HN -0.345 nan 8.290 nan 0.000 0.449 200 V N 5.869 125.704 119.914 -0.133 0.000 2.320 200 V HA 0.288 4.413 4.120 0.008 0.000 0.265 200 V C -0.090 175.914 176.094 -0.150 0.000 1.048 200 V CA -0.509 61.722 62.300 -0.114 0.000 0.865 200 V CB 0.314 32.107 31.823 -0.051 0.000 1.043 200 V HN 0.737 nan 8.190 nan 0.000 0.474 201 L N 6.476 127.540 121.223 -0.265 0.000 2.278 201 L HA 0.406 4.751 4.340 0.008 0.000 0.287 201 L C -0.088 176.574 176.870 -0.346 0.000 1.072 201 L CA 0.164 54.734 54.840 -0.451 0.000 0.819 201 L CB 0.667 42.123 42.059 -1.005 0.000 1.176 201 L HN 0.468 nan 8.230 nan 0.000 0.435 202 L N 4.743 125.895 121.223 -0.118 0.000 2.287 202 L HA 0.283 4.628 4.340 0.008 0.000 0.280 202 L C 1.463 178.476 176.870 0.239 0.000 1.055 202 L CA -0.257 54.645 54.840 0.104 0.000 0.863 202 L CB 0.761 42.936 42.059 0.194 0.000 1.245 202 L HN 0.653 nan 8.230 nan 0.000 0.432 203 K N 2.533 123.116 120.400 0.304 0.000 2.103 203 K HA -0.204 4.121 4.320 0.008 0.000 0.207 203 K C 2.049 178.797 176.600 0.246 0.000 1.048 203 K CA 1.484 58.029 56.287 0.429 0.000 0.930 203 K CB 0.135 32.900 32.500 0.442 0.000 0.716 203 K HN 0.501 nan 8.250 nan 0.000 0.444 204 R N -0.513 120.092 120.500 0.175 0.000 2.127 204 R HA -0.167 4.178 4.340 0.008 0.000 0.238 204 R C 1.383 177.646 176.300 -0.062 0.000 1.134 204 R CA 1.685 57.794 56.100 0.016 0.000 0.975 204 R CB -0.187 30.063 30.300 -0.085 0.000 0.865 204 R HN 0.279 nan 8.270 nan 0.000 0.447 205 Y N 0.055 120.409 120.300 0.090 0.000 2.490 205 Y HA 0.196 4.751 4.550 0.008 0.000 0.281 205 Y C 0.301 176.250 175.900 0.081 0.000 1.174 205 Y CA -0.172 57.974 58.100 0.077 0.000 1.295 205 Y CB 0.259 38.759 38.460 0.066 0.000 1.062 205 Y HN -0.037 nan 8.280 nan 0.000 0.522 206 I N 1.417 122.111 120.570 0.206 0.000 2.496 206 I HA 0.143 4.318 4.170 0.008 0.000 0.285 206 I C 0.400 176.583 176.117 0.111 0.000 1.080 206 I CA -0.094 61.301 61.300 0.158 0.000 1.404 206 I CB 0.724 38.822 38.000 0.163 0.000 1.403 206 I HN 0.047 nan 8.210 nan 0.000 0.539 207 T N 1.975 116.581 114.554 0.087 0.000 2.906 207 T HA 0.597 4.952 4.350 0.008 0.000 0.295 207 T C 0.075 174.787 174.700 0.021 0.000 1.075 207 T CA -0.668 61.478 62.100 0.077 0.000 1.005 207 T CB 2.365 71.286 68.868 0.088 0.000 1.136 207 T HN 0.228 nan 8.240 nan 0.000 0.498 208 V N 0.155 120.078 119.914 0.016 0.000 3.431 208 V HA 0.253 4.378 4.120 0.008 0.000 0.255 208 V C -1.511 174.616 176.094 0.056 0.000 1.403 208 V CA -0.413 61.833 62.300 -0.090 0.000 1.101 208 V CB -0.681 30.823 31.823 -0.531 0.000 0.891 208 V HN 0.665 nan 8.190 nan 0.000 0.446 209 P HA -0.078 nan 4.420 nan 0.000 0.314 209 P C 0.901 178.348 177.300 0.245 0.000 1.376 209 P CA 0.576 63.760 63.100 0.140 0.000 0.821 209 P CB 0.049 31.795 31.700 0.077 0.000 1.691 210 Q N -1.086 118.797 119.800 0.139 0.000 1.886 210 Q HA -0.372 3.973 4.340 0.008 0.000 0.150 210 Q C 1.511 177.556 176.000 0.074 0.000 1.515 210 Q CA 2.696 58.552 55.803 0.088 0.000 1.422 210 Q CB -1.763 27.004 28.738 0.048 0.000 1.524 210 Q HN 0.588 nan 8.270 nan 0.000 0.768 211 E N -1.498 118.743 120.200 0.069 0.000 2.106 211 E HA -0.127 4.229 4.350 0.008 0.000 0.192 211 E C 1.564 178.069 176.600 -0.158 0.000 0.984 211 E CA 1.298 57.649 56.400 -0.082 0.000 0.806 211 E CB -0.237 29.349 29.700 -0.191 0.000 0.750 211 E HN 0.540 nan 8.360 nan 0.000 0.458 212 F N 0.679 120.626 119.950 -0.006 0.000 2.259 212 F HA -0.048 4.484 4.527 0.008 0.000 0.298 212 F C 2.156 177.948 175.800 -0.013 0.000 1.088 212 F CA 0.595 58.589 58.000 -0.009 0.000 1.358 212 F CB -0.277 38.718 39.000 -0.008 0.000 1.040 212 F HN -0.046 nan 8.300 nan 0.000 0.505 213 I N 0.104 120.771 120.570 0.163 0.000 2.202 213 I HA -0.290 3.885 4.170 0.008 0.000 0.242 213 I C 2.006 178.144 176.117 0.036 0.000 1.091 213 I CA 1.041 62.386 61.300 0.075 0.000 1.368 213 I CB -0.508 37.522 38.000 0.049 0.000 1.058 213 I HN 0.087 nan 8.210 nan 0.000 0.410 214 N N 1.123 119.833 118.700 0.016 0.000 2.149 214 N HA -0.158 4.587 4.740 0.008 0.000 0.188 214 N C 1.214 176.712 175.510 -0.020 0.000 1.019 214 N CA 1.202 54.246 53.050 -0.010 0.000 0.857 214 N CB -0.606 37.864 38.487 -0.027 0.000 0.997 214 N HN 0.331 nan 8.380 nan 0.000 0.426 215 N N 1.299 119.979 118.700 -0.033 0.000 2.434 215 N HA 0.048 4.793 4.740 0.008 0.000 0.196 215 N C -0.248 175.262 175.510 -0.001 0.000 1.183 215 N CA 0.131 53.158 53.050 -0.037 0.000 0.849 215 N CB 0.159 38.592 38.487 -0.089 0.000 0.992 215 N HN 0.271 nan 8.380 nan 0.000 0.460 219 I N 1.967 122.573 120.570 0.059 0.000 2.787 219 I HA 0.216 4.391 4.170 0.008 0.000 0.294 219 I C -0.979 175.143 176.117 0.008 0.000 1.365 219 I CA -0.426 60.885 61.300 0.019 0.000 1.029 219 I CB 2.258 40.260 38.000 0.003 0.000 1.313 219 I HN 0.153 nan 8.210 nan 0.000 0.431 220 T N 1.080 115.625 114.554 -0.016 0.000 2.927 220 T HA 0.322 4.677 4.350 0.008 0.000 0.281 220 T C 0.636 175.309 174.700 -0.045 0.000 0.998 220 T CA -0.576 61.511 62.100 -0.021 0.000 1.019 220 T CB 1.462 70.317 68.868 -0.021 0.000 1.061 220 T HN 0.548 nan 8.240 nan 0.000 0.518 221 D N 0.900 121.276 120.400 -0.040 0.000 2.149 221 D HA -0.135 4.510 4.640 0.008 0.000 0.198 221 D C 1.916 178.167 176.300 -0.082 0.000 0.990 221 D CA 1.889 55.854 54.000 -0.059 0.000 0.839 221 D CB 0.003 40.785 40.800 -0.030 0.000 0.948 221 D HN 0.905 nan 8.370 nan 0.000 0.460 222 E N 1.382 121.548 120.200 -0.058 0.000 2.107 222 E HA -0.056 4.299 4.350 0.008 0.000 0.191 222 E C 0.898 177.454 176.600 -0.075 0.000 0.982 222 E CA 0.547 56.913 56.400 -0.056 0.000 0.809 222 E CB -0.391 29.290 29.700 -0.033 0.000 0.756 222 E HN 0.269 nan 8.360 nan 0.000 0.459 226 E N 1.427 121.431 120.200 -0.326 0.000 2.110 226 E HA -0.151 4.204 4.350 0.008 0.000 0.193 226 E C 2.049 178.618 176.600 -0.051 0.000 0.988 226 E CA 1.878 58.177 56.400 -0.168 0.000 0.804 226 E CB -0.257 29.413 29.700 -0.051 0.000 0.745 226 E HN 0.623 nan 8.360 nan 0.000 0.458 227 G N 0.776 109.534 108.800 -0.070 0.000 2.422 227 G HA2 -0.205 3.760 3.960 0.008 0.000 0.218 227 G HA3 -0.205 3.760 3.960 0.008 0.000 0.218 227 G C 1.539 176.418 174.900 -0.035 0.000 1.140 227 G CA 0.656 45.731 45.100 -0.041 0.000 0.775 227 G HN 0.246 nan 8.290 nan 0.000 0.545 228 I N -0.178 120.363 120.570 -0.049 0.000 2.353 228 I HA -0.025 4.150 4.170 0.008 0.000 0.248 228 I C 2.333 178.585 176.117 0.225 0.000 1.119 228 I CA 0.309 61.626 61.300 0.028 0.000 1.417 228 I CB -0.141 37.880 38.000 0.035 0.000 1.078 228 I HN -0.004 nan 8.210 nan 0.000 0.421 229 F N 1.319 121.298 119.950 0.049 0.000 2.069 229 F HA -0.291 4.241 4.527 0.008 0.000 0.298 229 F C 2.398 178.223 175.800 0.042 0.000 1.113 229 F CA 1.757 59.790 58.000 0.055 0.000 1.214 229 F CB -1.301 37.725 39.000 0.043 0.000 0.978 229 F HN 0.185 nan 8.300 nan 0.000 0.474 230 D N -0.286 120.247 120.400 0.221 0.000 2.123 230 D HA -0.215 4.430 4.640 0.008 0.000 0.196 230 D C 2.437 178.782 176.300 0.075 0.000 0.992 230 D CA 1.387 55.453 54.000 0.111 0.000 0.833 230 D CB -0.119 40.720 40.800 0.066 0.000 0.954 230 D HN 0.094 nan 8.370 nan 0.000 0.455 231 R N -0.735 119.789 120.500 0.040 0.000 2.096 231 R HA -0.102 4.243 4.340 0.008 0.000 0.235 231 R C 1.925 178.292 176.300 0.110 0.000 1.127 231 R CA 1.696 57.776 56.100 -0.033 0.000 0.968 231 R CB -0.275 29.853 30.300 -0.287 0.000 0.861 231 R HN 0.171 nan 8.270 nan 0.000 0.440 232 T N 0.282 114.974 114.554 0.229 0.000 2.674 232 T HA -0.111 4.244 4.350 0.008 0.000 0.265 232 T C 1.827 176.617 174.700 0.150 0.000 1.039 232 T CA 1.556 63.823 62.100 0.278 0.000 1.150 232 T CB -0.211 68.817 68.868 0.267 0.000 0.864 232 T HN 0.034 nan 8.240 nan 0.000 0.427 233 V N 2.130 122.102 119.914 0.098 0.000 2.332 233 V HA -0.182 3.943 4.120 0.008 0.000 0.248 233 V C 1.585 177.710 176.094 0.053 0.000 1.055 233 V CA 1.790 64.116 62.300 0.043 0.000 1.038 233 V CB -0.718 31.120 31.823 0.025 0.000 0.651 233 V HN 0.535 nan 8.190 nan 0.000 0.450 234 N N -1.189 117.552 118.700 0.069 0.000 2.268 234 N HA 0.020 4.765 4.740 0.008 0.000 0.204 234 N C 1.365 176.916 175.510 0.069 0.000 1.124 234 N CA 0.274 53.364 53.050 0.067 0.000 0.838 234 N CB 0.351 38.866 38.487 0.048 0.000 0.994 234 N HN 0.290 nan 8.380 nan 0.000 0.489 235 T N 0.189 114.800 114.554 0.095 0.000 2.746 235 T HA -0.128 4.227 4.350 0.008 0.000 0.267 235 T C 2.137 176.860 174.700 0.038 0.000 1.039 235 T CA 1.337 63.497 62.100 0.101 0.000 1.142 235 T CB -0.182 68.792 68.868 0.176 0.000 0.866 235 T HN 0.381 nan 8.240 nan 0.000 0.444 236 A N 1.131 123.979 122.820 0.047 0.000 1.883 236 A HA -0.050 4.275 4.320 0.008 0.000 0.217 236 A C 2.207 179.655 177.584 -0.227 0.000 1.186 236 A CA 1.292 53.303 52.037 -0.042 0.000 0.624 236 A CB -0.911 18.170 19.000 0.134 0.000 0.822 236 A HN 0.368 nan 8.150 nan 0.000 0.444 237 L N -0.167 121.021 121.223 -0.058 0.000 2.013 237 L HA -0.225 4.120 4.340 0.008 0.000 0.212 237 L C 2.476 179.285 176.870 -0.102 0.000 1.073 237 L CA 2.423 57.231 54.840 -0.054 0.000 0.753 237 L CB -0.638 41.484 42.059 0.106 0.000 0.890 237 L HN 0.616 nan 8.230 nan 0.000 0.432 238 E N -0.425 119.741 120.200 -0.056 0.000 2.058 238 E HA -0.251 4.104 4.350 0.008 0.000 0.194 238 E C 2.302 178.853 176.600 -0.081 0.000 0.997 238 E CA 1.625 57.995 56.400 -0.049 0.000 0.801 238 E CB -0.140 29.549 29.700 -0.018 0.000 0.746 238 E HN 0.513 nan 8.360 nan 0.000 0.450 239 I N 0.176 120.680 120.570 -0.109 0.000 2.252 239 I HA -0.246 3.929 4.170 0.008 0.000 0.245 239 I C 2.391 178.400 176.117 -0.181 0.000 1.102 239 I CA 0.615 61.837 61.300 -0.131 0.000 1.385 239 I CB -0.133 37.788 38.000 -0.132 0.000 1.064 239 I HN 0.047 nan 8.210 nan 0.000 0.414 240 V N 1.209 120.942 119.914 -0.301 0.000 2.407 240 V HA -0.247 3.878 4.120 0.008 0.000 0.248 240 V C 2.028 177.998 176.094 -0.206 0.000 1.055 240 V CA 1.782 63.859 62.300 -0.372 0.000 1.049 240 V CB -0.792 30.549 31.823 -0.803 0.000 0.662 240 V HN 0.454 nan 8.190 nan 0.000 0.455 241 N N 0.018 118.628 118.700 -0.150 0.000 2.453 241 N HA -0.042 4.703 4.740 0.008 0.000 0.183 241 N C 1.425 176.900 175.510 -0.060 0.000 1.041 241 N CA 1.060 54.064 53.050 -0.076 0.000 0.900 241 N CB -0.159 38.300 38.487 -0.046 0.000 0.961 241 N HN 0.426 nan 8.380 nan 0.000 0.443 242 L N -0.625 120.556 121.223 -0.070 0.000 2.616 242 L HA 0.303 4.648 4.340 0.008 0.000 0.229 242 L C 0.027 176.869 176.870 -0.046 0.000 1.110 242 L CA -0.026 54.784 54.840 -0.050 0.000 0.884 242 L CB 0.528 42.559 42.059 -0.047 0.000 1.115 242 L HN -0.025 nan 8.230 nan 0.000 0.481 243 L N 0.674 121.861 121.223 -0.060 0.000 1.581 243 L HA 0.084 4.429 4.340 0.008 0.000 0.689 243 L C -0.237 176.603 176.870 -0.051 0.000 1.303 243 L CA 0.210 55.025 54.840 -0.043 0.000 1.405 243 L CB -0.957 41.092 42.059 -0.016 0.000 2.263 243 L HN 0.240 nan 8.230 nan 0.000 0.984 244 A N 2.330 125.095 122.820 -0.092 0.000 2.447 244 A HA 0.300 4.625 4.320 0.008 0.000 0.686 244 A C 0.848 178.402 177.584 -0.050 0.000 0.169 244 A CA 1.310 53.297 52.037 -0.082 0.000 0.110 244 A CB -1.327 17.679 19.000 0.009 0.000 3.968 244 A HN 2.528 nan 8.150 nan 0.000 0.548 245 S N -0.161 115.498 115.700 -0.069 0.000 3.583 245 S HA 0.038 4.513 4.470 0.008 0.000 0.398 245 S C -1.751 172.884 174.600 0.057 0.000 0.769 245 S CA 0.530 58.779 58.200 0.082 0.000 1.331 245 S CB -1.560 61.797 63.200 0.262 0.000 1.457 245 S HN 1.735 nan 8.310 nan 0.000 0.608 246 P HA 0.268 nan 4.420 nan 0.000 0.266 246 P C 0.463 177.796 177.300 0.054 0.000 1.215 246 P CA -0.077 62.982 63.100 -0.068 0.000 0.763 246 P CB -0.043 31.641 31.700 -0.027 0.000 0.806 247 Y N 0.697 120.987 120.300 -0.016 0.000 2.494 247 Y HA 0.198 4.753 4.550 0.008 0.000 0.271 247 Y C 1.461 177.352 175.900 -0.015 0.000 1.113 247 Y CA -0.165 57.930 58.100 -0.009 0.000 1.240 247 Y CB -0.856 37.600 38.460 -0.007 0.000 1.268 247 Y HN -0.050 nan 8.280 nan 0.000 0.510 248 V N 1.607 121.386 119.914 -0.225 0.000 2.244 248 V HA -0.205 3.920 4.120 0.008 0.000 0.244 248 V C 2.771 178.824 176.094 -0.068 0.000 1.042 248 V CA 2.383 64.613 62.300 -0.115 0.000 1.006 248 V CB -1.155 30.548 31.823 -0.201 0.000 0.641 248 V HN 0.547 nan 8.190 nan 0.000 0.446 249 A N 0.430 123.189 122.820 -0.102 0.000 1.902 249 A HA -0.083 4.242 4.320 0.008 0.000 0.217 249 A C 0.542 178.109 177.584 -0.029 0.000 1.181 249 A CA 1.874 53.868 52.037 -0.072 0.000 0.623 249 A CB -1.901 17.039 19.000 -0.100 0.000 0.818 249 A HN 0.536 nan 8.150 nan 0.000 0.443 250 P HA -0.191 nan 4.420 nan 0.000 0.215 250 P C 1.764 179.075 177.300 0.017 0.000 1.157 250 P CA 2.164 65.270 63.100 0.011 0.000 0.874 250 P CB -0.146 31.577 31.700 0.039 0.000 0.790 251 A N -0.221 122.620 122.820 0.036 0.000 1.902 251 A HA -0.120 4.205 4.320 0.008 0.000 0.217 251 A C 2.334 179.933 177.584 0.025 0.000 1.181 251 A CA 2.184 54.244 52.037 0.039 0.000 0.623 251 A CB -1.597 17.440 19.000 0.061 0.000 0.818 251 A HN 0.206 nan 8.150 nan 0.000 0.443 252 A N -0.216 122.611 122.820 0.012 0.000 1.930 252 A HA 0.211 4.536 4.320 0.008 0.000 0.217 252 A C 2.491 180.082 177.584 0.012 0.000 1.175 252 A CA 1.903 53.945 52.037 0.008 0.000 0.627 252 A CB -0.966 18.029 19.000 -0.008 0.000 0.815 252 A HN 1.028 nan 8.150 nan 0.000 0.443 253 A N 0.113 122.937 122.820 0.006 0.000 1.883 253 A HA -0.125 4.200 4.320 0.008 0.000 0.217 253 A C 2.108 179.705 177.584 0.021 0.000 1.186 253 A CA 1.656 53.699 52.037 0.010 0.000 0.624 253 A CB -0.631 18.369 19.000 -0.001 0.000 0.822 253 A HN 0.498 nan 8.150 nan 0.000 0.444 254 I N -0.117 120.465 120.570 0.020 0.000 2.252 254 I HA -0.213 3.962 4.170 0.008 0.000 0.245 254 I C 2.084 178.232 176.117 0.051 0.000 1.102 254 I CA 0.795 62.113 61.300 0.030 0.000 1.385 254 I CB -0.250 37.763 38.000 0.021 0.000 1.064 254 I HN 0.227 nan 8.210 nan 0.000 0.414 255 I N 0.686 121.283 120.570 0.045 0.000 2.286 255 I HA -0.271 3.904 4.170 0.008 0.000 0.248 255 I C 2.512 178.663 176.117 0.057 0.000 1.115 255 I CA 1.484 62.816 61.300 0.053 0.000 1.392 255 I CB -1.334 36.691 38.000 0.042 0.000 1.065 255 I HN 0.379 nan 8.210 nan 0.000 0.418 256 E N 0.800 121.029 120.200 0.047 0.000 2.085 256 E HA -0.252 4.103 4.350 0.008 0.000 0.194 256 E C 2.342 178.982 176.600 0.067 0.000 0.994 256 E CA 1.589 58.017 56.400 0.048 0.000 0.801 256 E CB -0.027 29.695 29.700 0.037 0.000 0.743 256 E HN 0.385 nan 8.360 nan 0.000 0.453 257 M N 0.094 119.743 119.600 0.082 0.000 2.086 257 M HA -0.138 4.347 4.480 0.008 0.000 0.261 257 M C 2.436 178.838 176.300 0.170 0.000 1.067 257 M CA 1.709 57.084 55.300 0.124 0.000 1.116 257 M CB -0.172 32.506 32.600 0.129 0.000 1.348 257 M HN 0.225 nan 8.290 nan 0.000 0.407 258 A N -0.249 122.669 122.820 0.163 0.000 1.902 258 A HA -0.210 4.115 4.320 0.008 0.000 0.217 258 A C 2.038 179.726 177.584 0.172 0.000 1.181 258 A CA 1.898 54.056 52.037 0.201 0.000 0.623 258 A CB -0.811 18.283 19.000 0.158 0.000 0.818 258 A HN 0.561 nan 8.150 nan 0.000 0.443 259 E N -0.424 119.841 120.200 0.109 0.000 2.110 259 E HA -0.171 4.184 4.350 0.008 0.000 0.193 259 E C 2.201 178.829 176.600 0.048 0.000 0.988 259 E CA 1.176 57.618 56.400 0.070 0.000 0.804 259 E CB -0.141 29.587 29.700 0.048 0.000 0.745 259 E HN 0.556 nan 8.360 nan 0.000 0.458 260 S N -0.712 115.021 115.700 0.056 0.000 2.370 260 S HA -0.215 4.260 4.470 0.008 0.000 0.226 260 S C 1.773 176.371 174.600 -0.003 0.000 1.033 260 S CA 1.358 59.575 58.200 0.027 0.000 1.011 260 S CB -0.430 62.795 63.200 0.042 0.000 0.852 260 S HN 0.501 nan 8.310 nan 0.000 0.457 261 Y N 1.820 122.036 120.300 -0.141 0.000 2.089 261 Y HA -0.032 4.523 4.550 0.008 0.000 0.282 261 Y C 1.968 177.771 175.900 -0.162 0.000 1.139 261 Y CA 1.858 59.795 58.100 -0.272 0.000 1.123 261 Y CB -0.625 37.522 38.460 -0.522 0.000 0.980 261 Y HN 0.223 nan 8.280 nan 0.000 0.493 262 L N 0.103 121.277 121.223 -0.082 0.000 2.191 262 L HA -0.201 4.144 4.340 0.008 0.000 0.212 262 L C 1.710 178.487 176.870 -0.156 0.000 1.103 262 L CA 1.608 56.367 54.840 -0.135 0.000 0.769 262 L CB -0.367 41.712 42.059 0.033 0.000 0.908 262 L HN 0.195 nan 8.230 nan 0.000 0.438 263 K N -0.787 119.546 120.400 -0.113 0.000 2.399 263 K HA 0.040 4.365 4.320 0.008 0.000 0.204 263 K C -0.154 176.383 176.600 -0.105 0.000 1.023 263 K CA -0.107 56.125 56.287 -0.091 0.000 1.127 263 K CB 0.354 32.827 32.500 -0.045 0.000 0.856 263 K HN -0.038 nan 8.250 nan 0.000 0.514 264 D N 1.372 121.677 120.400 -0.158 0.000 2.697 264 D HA -0.197 4.448 4.640 0.008 0.000 0.235 264 D C 0.317 176.570 176.300 -0.078 0.000 1.167 264 D CA 0.415 54.331 54.000 -0.138 0.000 0.656 264 D CB -1.129 39.589 40.800 -0.136 0.000 1.025 264 D HN 0.353 nan 8.370 nan 0.000 0.419 265 I N 0.326 120.862 120.570 -0.056 0.000 2.716 265 I HA -0.078 4.097 4.170 0.008 0.000 0.259 265 I C 1.411 177.516 176.117 -0.020 0.000 1.172 265 I CA 0.424 61.706 61.300 -0.030 0.000 1.478 265 I CB -0.189 37.803 38.000 -0.014 0.000 1.104 265 I HN 0.170 nan 8.210 nan 0.000 0.439 266 K N 1.572 121.959 120.400 -0.021 0.000 3.125 266 K HA -0.160 4.165 4.320 0.008 0.000 0.268 266 K C -0.275 176.328 176.600 0.006 0.000 1.078 266 K CA 0.486 56.768 56.287 -0.008 0.000 0.775 266 K CB -1.606 30.887 32.500 -0.012 0.000 1.253 266 K HN 0.380 nan 8.250 nan 0.000 0.486 267 K N 0.799 121.207 120.400 0.013 0.000 2.355 267 K HA 0.194 4.519 4.320 0.008 0.000 0.270 267 K C 0.425 177.042 176.600 0.028 0.000 1.003 267 K CA -0.256 56.044 56.287 0.021 0.000 0.957 267 K CB 0.963 33.479 32.500 0.027 0.000 0.939 267 K HN -0.063 nan 8.250 nan 0.000 0.482 268 V N 5.186 125.117 119.914 0.029 0.000 2.385 268 V HA 0.260 4.385 4.120 0.008 0.000 0.269 268 V C -0.095 176.020 176.094 0.036 0.000 1.043 268 V CA -0.392 61.927 62.300 0.032 0.000 0.906 268 V CB 0.097 31.939 31.823 0.030 0.000 0.995 268 V HN 0.511 nan 8.190 nan 0.000 0.467 269 L N 5.234 126.482 121.223 0.041 0.000 2.436 269 L HA 0.537 4.882 4.340 0.008 0.000 0.268 269 L C -0.554 176.343 176.870 0.045 0.000 0.974 269 L CA -0.882 53.985 54.840 0.044 0.000 0.826 269 L CB 2.441 44.532 42.059 0.055 0.000 1.291 269 L HN 0.291 nan 8.230 nan 0.000 0.406 270 V N 2.106 122.043 119.914 0.037 0.000 2.427 270 V HA 0.260 4.385 4.120 0.008 0.000 0.268 270 V C -0.010 176.108 176.094 0.040 0.000 1.046 270 V CA 0.017 62.339 62.300 0.036 0.000 0.970 270 V CB 0.516 32.354 31.823 0.025 0.000 1.001 270 V HN 0.829 nan 8.190 nan 0.000 0.476 271 C N 2.723 122.051 119.300 0.048 0.000 3.236 271 C HA 0.536 5.001 4.460 0.008 0.000 0.312 271 C C 0.430 175.454 174.990 0.056 0.000 1.374 271 C CA -0.896 58.150 59.018 0.047 0.000 1.455 271 C CB 2.129 29.904 27.740 0.060 0.000 1.834 271 C HN 0.675 nan 8.230 nan 0.000 0.460 272 S N 1.097 116.836 115.700 0.066 0.000 2.474 272 S HA 0.572 5.047 4.470 0.008 0.000 0.276 272 S C -0.085 174.620 174.600 0.175 0.000 1.227 272 S CA 0.241 58.513 58.200 0.121 0.000 1.050 272 S CB 0.512 63.794 63.200 0.136 0.000 0.939 272 S HN 0.796 nan 8.310 nan 0.000 0.490 273 T N 2.893 117.477 114.554 0.051 0.000 2.883 273 T HA 0.441 4.796 4.350 0.008 0.000 0.301 273 T C -1.069 173.173 174.700 -0.763 0.000 1.158 273 T CA -0.731 61.235 62.100 -0.223 0.000 1.007 273 T CB 0.795 69.590 68.868 -0.121 0.000 1.186 273 T HN 0.405 nan 8.240 nan 0.000 0.499 274 L N 4.336 124.743 121.223 -1.359 0.000 2.534 274 L HA 0.411 4.756 4.340 0.008 0.000 0.271 274 L C -0.697 175.864 176.870 -0.514 0.000 1.178 274 L CA 0.389 54.431 54.840 -1.331 0.000 0.907 274 L CB -0.292 41.063 42.059 -1.173 0.000 1.164 274 L HN 0.530 nan 8.230 nan 0.000 0.482 275 L N 6.156 127.203 121.223 -0.293 0.000 2.305 275 L HA 0.318 4.663 4.340 0.008 0.000 0.281 275 L C 0.417 177.263 176.870 -0.041 0.000 1.085 275 L CA -0.102 54.701 54.840 -0.062 0.000 0.813 275 L CB 0.599 42.722 42.059 0.107 0.000 1.157 275 L HN 0.668 nan 8.230 nan 0.000 0.436 276 E N 2.330 122.514 120.200 -0.027 0.000 3.846 276 E HA 0.276 4.631 4.350 0.008 0.000 0.216 276 E C 0.707 177.300 176.600 -0.011 0.000 1.092 276 E CA 0.105 56.493 56.400 -0.019 0.000 1.370 276 E CB 0.955 30.631 29.700 -0.039 0.000 1.227 276 E HN 0.998 nan 8.360 nan 0.000 0.442 277 G N 1.039 109.847 108.800 0.013 0.000 2.218 277 G HA2 -0.263 3.702 3.960 0.008 0.000 0.216 277 G HA3 -0.263 3.702 3.960 0.008 0.000 0.216 277 G C 0.267 175.142 174.900 -0.041 0.000 0.994 277 G CA -0.583 44.510 45.100 -0.012 0.000 0.637 277 G HN 0.289 nan 8.290 nan 0.000 0.505 278 Q N -0.567 119.207 119.800 -0.044 0.000 2.311 278 Q HA 0.528 4.873 4.340 0.008 0.000 0.272 278 Q C 0.758 176.727 176.000 -0.051 0.000 1.012 278 Q CA 0.264 55.959 55.803 -0.181 0.000 0.891 278 Q CB 0.004 28.622 28.738 -0.200 0.000 1.201 278 Q HN 0.639 nan 8.270 nan 0.000 0.391 279 Y N 0.363 120.582 120.300 -0.134 0.000 4.851 279 Y HA -0.325 4.229 4.550 0.008 0.000 0.235 279 Y C 1.208 177.045 175.900 -0.105 0.000 0.998 279 Y CA 1.099 59.097 58.100 -0.170 0.000 1.980 279 Y CB -1.880 36.286 38.460 -0.490 0.000 1.561 279 Y HN 0.957 nan 8.280 nan 0.000 0.585 280 G N -1.492 107.277 108.800 -0.052 0.000 2.176 280 G HA2 -0.244 3.721 3.960 0.008 0.000 0.232 280 G HA3 -0.244 3.721 3.960 0.008 0.000 0.232 280 G C -0.213 174.519 174.900 -0.279 0.000 0.986 280 G CA 0.047 45.029 45.100 -0.198 0.000 0.643 280 G HN 0.667 nan 8.290 nan 0.000 0.522 281 H N 0.366 119.507 119.070 0.118 0.000 2.524 281 H HA 0.740 5.301 4.556 0.008 0.000 0.353 281 H C -0.204 175.176 175.328 0.086 0.000 1.136 281 H CA 0.337 56.461 56.048 0.127 0.000 1.193 281 H CB 2.076 31.964 29.762 0.211 0.000 1.558 281 H HN 0.279 nan 8.280 nan 0.000 0.515 282 S N 1.966 117.774 115.700 0.180 0.000 2.651 282 S HA 0.321 4.796 4.470 0.008 0.000 0.279 282 S C -0.409 174.256 174.600 0.108 0.000 1.148 282 S CA -1.135 57.130 58.200 0.108 0.000 0.837 282 S CB 2.093 65.332 63.200 0.063 0.000 1.138 282 S HN 0.825 nan 8.310 nan 0.000 0.478 286 F N 4.469 124.408 119.950 -0.019 0.000 2.404 286 F HA 0.828 5.359 4.527 0.008 0.000 0.339 286 F C 0.912 176.685 175.800 -0.046 0.000 1.105 286 F CA -0.037 57.938 58.000 -0.042 0.000 1.087 286 F CB 1.834 40.796 39.000 -0.063 0.000 1.143 286 F HN 0.470 nan 8.300 nan 0.000 0.491 287 G N 0.729 109.579 108.800 0.083 0.000 2.660 287 G HA2 0.528 4.493 3.960 0.008 0.000 0.294 287 G HA3 0.528 4.493 3.960 0.008 0.000 0.294 287 G C -1.040 173.896 174.900 0.059 0.000 1.369 287 G CA -0.902 44.215 45.100 0.029 0.000 0.912 287 G HN 0.871 nan 8.290 nan 0.000 0.479 288 G N -0.586 108.217 108.800 0.005 0.000 2.339 288 G HA2 0.547 4.512 3.960 0.008 0.000 0.287 288 G HA3 0.547 4.512 3.960 0.008 0.000 0.287 288 G C -0.348 174.611 174.900 0.097 0.000 1.163 288 G CA 0.140 45.263 45.100 0.038 0.000 0.872 288 G HN 0.814 nan 8.290 nan 0.000 0.464 289 T N 3.033 117.645 114.554 0.096 0.000 2.886 289 T HA 0.550 4.905 4.350 0.008 0.000 0.330 289 T C -2.979 171.767 174.700 0.077 0.000 1.488 289 T CA -1.015 61.157 62.100 0.119 0.000 1.054 289 T CB 2.198 71.209 68.868 0.239 0.000 1.348 289 T HN 0.258 nan 8.240 nan 0.000 0.489 290 P HA 0.312 nan 4.420 nan 0.000 0.262 290 P C -0.926 176.400 177.300 0.043 0.000 1.182 290 P CA 0.146 63.269 63.100 0.038 0.000 0.761 290 P CB 0.174 31.886 31.700 0.020 0.000 0.795 291 L N 2.213 123.462 121.223 0.043 0.000 2.359 291 L HA 0.597 4.942 4.340 0.008 0.000 0.256 291 L C -0.291 176.604 176.870 0.043 0.000 1.026 291 L CA -1.503 53.363 54.840 0.043 0.000 0.828 291 L CB 1.977 44.070 42.059 0.056 0.000 1.406 291 L HN -0.021 nan 8.230 nan 0.000 0.413 292 V N 2.970 122.907 119.914 0.038 0.000 2.370 292 V HA 0.365 4.490 4.120 0.008 0.000 0.279 292 V C -0.131 175.989 176.094 0.043 0.000 1.029 292 V CA -0.399 61.921 62.300 0.034 0.000 0.870 292 V CB 1.583 33.418 31.823 0.020 0.000 0.984 292 V HN 0.354 nan 8.190 nan 0.000 0.451 293 I N 5.025 125.622 120.570 0.044 0.000 2.307 293 I HA 0.611 4.786 4.170 0.008 0.000 0.289 293 I C 0.773 176.888 176.117 -0.003 0.000 1.021 293 I CA 0.246 61.569 61.300 0.038 0.000 1.224 293 I CB 0.698 38.740 38.000 0.071 0.000 1.376 293 I HN 0.695 nan 8.210 nan 0.000 0.470 294 G N 3.449 112.234 108.800 -0.024 0.000 3.175 294 G HA2 0.503 4.468 3.960 0.008 0.000 0.255 294 G HA3 0.503 4.468 3.960 0.008 0.000 0.255 294 G C 0.793 175.600 174.900 -0.155 0.000 1.352 294 G CA -0.203 44.854 45.100 -0.071 0.000 1.037 294 G HN 0.585 nan 8.290 nan 0.000 0.556 295 G N -1.163 107.502 108.800 -0.225 0.000 2.498 295 G HA2 0.014 3.979 3.960 0.008 0.000 0.219 295 G HA3 0.014 3.979 3.960 0.008 0.000 0.219 295 G C 1.354 176.059 174.900 -0.325 0.000 1.119 295 G CA 1.965 46.821 45.100 -0.406 0.000 0.766 295 G HN 1.041 nan 8.290 nan 0.000 0.552 296 T N -3.093 111.401 114.554 -0.099 0.000 3.105 296 T HA 0.508 4.863 4.350 0.008 0.000 0.253 296 T C 1.247 176.036 174.700 0.149 0.000 1.047 296 T CA 0.757 62.879 62.100 0.036 0.000 0.944 296 T CB 0.569 69.452 68.868 0.025 0.000 1.016 296 T HN 1.310 nan 8.240 nan 0.000 0.544 297 G N 1.373 110.261 108.800 0.147 0.000 2.516 297 G HA2 -0.138 3.827 3.960 0.008 0.000 0.220 297 G HA3 -0.138 3.827 3.960 0.008 0.000 0.220 297 G C -0.638 174.311 174.900 0.083 0.000 1.165 297 G CA -0.522 44.609 45.100 0.052 0.000 1.013 297 G HN 0.689 nan 8.290 nan 0.000 0.590 298 V N 2.622 122.641 119.914 0.174 0.000 2.415 298 V HA 0.365 4.490 4.120 0.008 0.000 0.267 298 V C 0.835 176.969 176.094 0.068 0.000 1.042 298 V CA 0.555 62.926 62.300 0.117 0.000 1.000 298 V CB 0.496 32.384 31.823 0.108 0.000 1.015 298 V HN 0.599 nan 8.190 nan 0.000 0.478 302 V N 3.213 123.125 119.914 -0.004 0.000 2.384 302 V HA 0.511 4.636 4.120 0.008 0.000 0.287 302 V C -0.379 175.706 176.094 -0.015 0.000 1.020 302 V CA -0.458 61.839 62.300 -0.005 0.000 0.850 302 V CB 1.278 33.089 31.823 -0.020 0.000 0.987 302 V HN 0.573 nan 8.190 nan 0.000 0.436 303 I N 4.187 124.757 120.570 -0.001 0.000 2.315 303 I HA 0.365 4.540 4.170 0.008 0.000 0.291 303 I C 0.379 176.479 176.117 -0.028 0.000 1.006 303 I CA -0.137 61.154 61.300 -0.015 0.000 1.265 303 I CB 1.265 39.267 38.000 0.004 0.000 1.387 303 I HN 0.667 nan 8.210 nan 0.000 0.475 304 E N 7.628 127.756 120.200 -0.119 0.000 2.081 304 E HA 0.356 4.711 4.350 0.008 0.000 0.281 304 E C -0.886 175.600 176.600 -0.189 0.000 0.986 304 E CA -0.695 55.526 56.400 -0.299 0.000 0.796 304 E CB 0.862 30.255 29.700 -0.511 0.000 1.085 304 E HN 0.524 nan 8.360 nan 0.000 0.398 305 L N 4.101 125.306 121.223 -0.030 0.000 2.485 305 L HA 0.005 4.350 4.340 0.008 0.000 0.275 305 L C 0.602 177.487 176.870 0.025 0.000 1.207 305 L CA 0.328 55.182 54.840 0.023 0.000 0.855 305 L CB 0.418 42.464 42.059 -0.022 0.000 1.114 305 L HN 0.594 nan 8.230 nan 0.000 0.485 306 Q N 3.987 123.840 119.800 0.088 0.000 2.678 306 Q HA 0.311 4.656 4.340 0.008 0.000 0.222 306 Q C -0.808 175.281 176.000 0.148 0.000 1.281 306 Q CA -0.090 55.758 55.803 0.074 0.000 0.994 306 Q CB 0.245 29.019 28.738 0.060 0.000 1.452 306 Q HN 0.461 nan 8.270 nan 0.000 0.570 307 L N 2.091 123.397 121.223 0.138 0.000 2.417 307 L HA 0.194 4.539 4.340 0.008 0.000 0.268 307 L C 0.638 177.577 176.870 0.115 0.000 1.158 307 L CA -0.716 54.224 54.840 0.167 0.000 0.819 307 L CB 0.329 42.481 42.059 0.156 0.000 1.112 307 L HN 0.557 nan 8.230 nan 0.000 0.458 308 N N 1.514 120.282 118.700 0.114 0.000 2.379 308 N HA 0.239 4.984 4.740 0.008 0.000 0.260 308 N C 0.668 176.225 175.510 0.079 0.000 1.254 308 N CA -0.030 53.068 53.050 0.080 0.000 0.958 308 N CB 0.621 39.149 38.487 0.067 0.000 1.208 308 N HN 0.614 nan 8.380 nan 0.000 0.532 309 A N 0.011 122.868 122.820 0.062 0.000 1.917 309 A HA -0.226 4.099 4.320 0.008 0.000 0.219 309 A C 1.802 179.428 177.584 0.070 0.000 1.182 309 A CA 1.785 53.858 52.037 0.061 0.000 0.633 309 A CB -1.019 18.009 19.000 0.046 0.000 0.819 309 A HN 0.820 nan 8.150 nan 0.000 0.448 310 E N -0.102 120.140 120.200 0.069 0.000 2.106 310 E HA -0.139 4.216 4.350 0.008 0.000 0.192 310 E C 1.947 178.598 176.600 0.085 0.000 0.984 310 E CA 1.527 57.969 56.400 0.071 0.000 0.806 310 E CB -0.174 29.565 29.700 0.066 0.000 0.750 310 E HN 0.790 nan 8.360 nan 0.000 0.458 311 E N 0.265 120.524 120.200 0.099 0.000 2.112 311 E HA -0.079 4.276 4.350 0.008 0.000 0.190 311 E C 1.864 178.543 176.600 0.133 0.000 0.979 311 E CA 0.623 57.092 56.400 0.115 0.000 0.814 311 E CB 0.032 29.816 29.700 0.139 0.000 0.762 311 E HN 0.039 nan 8.360 nan 0.000 0.460 312 K N 0.371 120.849 120.400 0.131 0.000 2.148 312 K HA -0.118 4.207 4.320 0.008 0.000 0.204 312 K C 2.243 178.956 176.600 0.189 0.000 1.050 312 K CA 1.290 57.673 56.287 0.161 0.000 0.942 312 K CB -0.023 32.552 32.500 0.126 0.000 0.724 312 K HN 0.004 nan 8.250 nan 0.000 0.446 313 T N 0.687 115.321 114.554 0.134 0.000 2.821 313 T HA -0.075 4.280 4.350 0.008 0.000 0.267 313 T C 1.641 176.405 174.700 0.106 0.000 1.046 313 T CA 1.160 63.329 62.100 0.115 0.000 1.139 313 T CB 0.071 68.987 68.868 0.079 0.000 0.871 313 T HN 0.126 nan 8.240 nan 0.000 0.454 314 K N 0.337 120.795 120.400 0.097 0.000 2.097 314 K HA 0.003 4.328 4.320 0.008 0.000 0.205 314 K C 1.932 178.557 176.600 0.041 0.000 1.050 314 K CA 0.923 57.243 56.287 0.055 0.000 0.938 314 K CB -0.772 31.752 32.500 0.041 0.000 0.718 314 K HN 0.458 nan 8.250 nan 0.000 0.442 315 F N 2.697 122.617 119.950 -0.049 0.000 2.134 315 F HA -0.203 4.329 4.527 0.008 0.000 0.299 315 F C 1.686 177.431 175.800 -0.091 0.000 1.097 315 F CA 1.469 59.402 58.000 -0.112 0.000 1.264 315 F CB 0.034 38.939 39.000 -0.157 0.000 1.001 315 F HN 0.024 nan 8.300 nan 0.000 0.479 316 D N 0.441 120.990 120.400 0.249 0.000 2.104 316 D HA -0.206 4.439 4.640 0.008 0.000 0.194 316 D C 2.073 178.385 176.300 0.020 0.000 0.994 316 D CA 1.788 55.914 54.000 0.211 0.000 0.830 316 D CB -0.448 40.502 40.800 0.251 0.000 0.959 316 D HN 0.458 nan 8.370 nan 0.000 0.452 317 E N 0.223 120.422 120.200 -0.003 0.000 2.204 317 E HA -0.069 4.286 4.350 0.008 0.000 0.194 317 E C 1.960 178.491 176.600 -0.115 0.000 0.989 317 E CA 0.832 57.207 56.400 -0.042 0.000 0.824 317 E CB 0.032 29.718 29.700 -0.023 0.000 0.756 317 E HN 0.222 nan 8.360 nan 0.000 0.477 318 A N 0.705 123.400 122.820 -0.208 0.000 1.855 318 A HA -0.083 4.242 4.320 0.008 0.000 0.213 318 A C 2.452 179.844 177.584 -0.320 0.000 1.195 318 A CA 0.766 52.628 52.037 -0.292 0.000 0.610 318 A CB -0.565 18.174 19.000 -0.434 0.000 0.837 318 A HN 0.112 nan 8.150 nan 0.000 0.444 319 V N 0.165 119.812 119.914 -0.445 0.000 2.407 319 V HA -0.242 3.883 4.120 0.008 0.000 0.248 319 V C 3.033 179.016 176.094 -0.186 0.000 1.055 319 V CA 1.831 63.900 62.300 -0.385 0.000 1.049 319 V CB -1.105 30.333 31.823 -0.641 0.000 0.662 319 V HN 0.605 nan 8.190 nan 0.000 0.455 320 A N -0.001 122.746 122.820 -0.122 0.000 1.940 320 A HA -0.266 4.059 4.320 0.008 0.000 0.219 320 A C 2.184 179.738 177.584 -0.049 0.000 1.176 320 A CA 2.084 54.095 52.037 -0.044 0.000 0.631 320 A CB -0.455 18.540 19.000 -0.008 0.000 0.814 320 A HN 0.567 nan 8.150 nan 0.000 0.446 321 E N -0.210 119.945 120.200 -0.075 0.000 2.152 321 E HA -0.088 4.267 4.350 0.008 0.000 0.192 321 E C 1.874 178.436 176.600 -0.064 0.000 0.983 321 E CA 1.813 58.173 56.400 -0.067 0.000 0.818 321 E CB -0.522 29.129 29.700 -0.081 0.000 0.758 321 E HN 0.521 nan 8.360 nan 0.000 0.467 322 T N 0.336 114.843 114.554 -0.078 0.000 2.857 322 T HA -0.045 4.310 4.350 0.008 0.000 0.266 322 T C 1.631 176.315 174.700 -0.027 0.000 1.048 322 T CA 1.211 63.277 62.100 -0.056 0.000 1.139 322 T CB -0.102 68.726 68.868 -0.068 0.000 0.874 322 T HN 0.154 nan 8.240 nan 0.000 0.455 323 K N 0.714 121.101 120.400 -0.022 0.000 2.148 323 K HA 0.035 4.360 4.320 0.008 0.000 0.204 323 K C 2.535 179.135 176.600 0.001 0.000 1.050 323 K CA 0.606 56.895 56.287 0.003 0.000 0.942 323 K CB -0.070 32.440 32.500 0.016 0.000 0.724 323 K HN 0.150 nan 8.250 nan 0.000 0.446 324 R N 0.666 121.159 120.500 -0.011 0.000 2.115 324 R HA -0.028 4.317 4.340 0.008 0.000 0.230 324 R C 2.009 178.302 176.300 -0.013 0.000 1.111 324 R CA 1.176 57.269 56.100 -0.011 0.000 0.976 324 R CB 0.067 30.355 30.300 -0.019 0.000 0.870 324 R HN 0.168 nan 8.270 nan 0.000 0.445 325 M N -0.430 119.160 119.600 -0.018 0.000 2.357 325 M HA -0.023 4.462 4.480 0.008 0.000 0.266 325 M C 2.097 178.392 176.300 -0.008 0.000 1.095 325 M CA 0.940 56.229 55.300 -0.018 0.000 1.156 325 M CB 0.011 32.594 32.600 -0.027 0.000 1.365 325 M HN -0.109 nan 8.290 nan 0.000 0.447 326 K N 1.916 122.315 120.400 -0.002 0.000 2.032 326 K HA -0.033 4.292 4.320 0.008 0.000 0.209 326 K C 0.624 177.231 176.600 0.013 0.000 1.048 326 K CA 1.479 57.772 56.287 0.010 0.000 0.927 326 K CB -0.241 32.272 32.500 0.022 0.000 0.712 326 K HN 0.225 nan 8.250 nan 0.000 0.441 327 A N 0.630 123.457 122.820 0.012 0.000 2.922 327 A HA 0.494 4.819 4.320 0.008 0.000 0.298 327 A C 0.030 177.617 177.584 0.005 0.000 1.588 327 A CA -0.123 51.921 52.037 0.012 0.000 1.288 327 A CB -0.343 18.665 19.000 0.014 0.000 1.130 327 A HN 0.463 nan 8.150 nan 0.000 0.557 328 L N 1.513 122.739 121.223 0.004 0.000 5.768 328 L HA 0.067 4.412 4.340 0.008 0.000 0.594 328 L C -0.060 176.809 176.870 -0.001 0.000 0.565 328 L CA 0.132 54.971 54.840 -0.001 0.000 2.529 328 L CB -0.428 41.627 42.059 -0.007 0.000 1.938 328 L HN 0.653 nan 8.230 nan 0.000 0.555 329 I N 0.000 120.572 120.570 0.004 0.000 2.984 329 I HA 0.000 4.175 4.170 0.008 0.000 0.288 329 I CA 0.000 61.303 61.300 0.006 0.000 1.566 329 I CB 0.000 38.007 38.000 0.012 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494