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 1i43_1_F DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.808 175.900 -0.154 0.000 1.272 50 Y CA 0.000 58.038 58.100 -0.104 0.000 1.940 50 Y CB 0.000 38.390 38.460 -0.117 0.000 1.050 51 A N 1.020 123.505 122.820 -0.558 0.000 2.324 51 A HA 0.561 4.881 4.320 -0.000 0.000 0.330 51 A C 0.942 178.173 177.584 -0.589 0.000 1.165 51 A CA 0.152 51.668 52.037 -0.870 0.000 0.813 51 A CB 0.794 18.762 19.000 -1.720 0.000 1.197 51 A HN 0.806 nan 8.150 nan 0.000 0.484 52 S N 1.272 116.766 115.700 -0.345 0.000 2.423 52 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 52 S C 1.303 175.847 174.600 -0.095 0.000 1.014 52 S CA 1.653 59.772 58.200 -0.134 0.000 0.965 52 S CB -0.811 62.388 63.200 -0.002 0.000 0.785 52 S HN 1.050 nan 8.310 nan 0.000 0.495 53 F N 0.993 120.900 119.950 -0.072 0.000 2.710 53 F HA 0.479 5.006 4.527 -0.000 0.000 0.298 53 F C 0.376 176.151 175.800 -0.042 0.000 1.137 53 F CA -0.569 57.396 58.000 -0.059 0.000 1.444 53 F CB -0.452 38.502 39.000 -0.077 0.000 1.111 53 F HN 0.012 nan 8.300 nan 0.000 0.580 54 L N 2.497 123.477 121.223 -0.406 0.000 2.301 54 L HA 0.380 4.720 4.340 -0.000 0.000 0.278 54 L C 0.197 176.994 176.870 -0.121 0.000 1.022 54 L CA -0.286 54.429 54.840 -0.209 0.000 0.854 54 L CB 0.710 42.610 42.059 -0.265 0.000 1.226 54 L HN 0.119 nan 8.230 nan 0.000 0.429 55 N N 0.435 119.104 118.700 -0.052 0.000 2.220 55 N HA 0.017 4.757 4.740 -0.000 0.000 0.195 55 N C 0.441 175.935 175.510 -0.026 0.000 1.123 55 N CA 0.056 53.084 53.050 -0.036 0.000 0.874 55 N CB 1.232 39.708 38.487 -0.019 0.000 0.995 55 N HN 0.530 nan 8.380 nan 0.000 0.498 56 S N 0.088 115.773 115.700 -0.025 0.000 2.593 56 S HA 0.256 4.726 4.470 -0.000 0.000 0.297 56 S C 0.538 175.108 174.600 -0.049 0.000 1.112 56 S CA -0.523 57.661 58.200 -0.027 0.000 1.043 56 S CB 1.867 65.059 63.200 -0.014 0.000 1.054 56 S HN -0.137 nan 8.310 nan 0.000 0.516 57 D N 3.148 123.518 120.400 -0.051 0.000 2.117 57 D HA 0.006 4.646 4.640 -0.000 0.000 0.197 57 D C 2.016 178.229 176.300 -0.144 0.000 0.987 57 D CA 1.740 55.697 54.000 -0.071 0.000 0.829 57 D CB -0.872 39.900 40.800 -0.046 0.000 0.961 57 D HN 0.761 nan 8.370 nan 0.000 0.460 58 G N 0.379 109.055 108.800 -0.208 0.000 2.491 58 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 58 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 58 G C 1.843 176.417 174.900 -0.543 0.000 1.180 58 G CA 1.368 46.066 45.100 -0.670 0.000 0.774 58 G HN 0.270 nan 8.290 nan 0.000 0.562 59 S N 0.028 115.595 115.700 -0.221 0.000 2.382 59 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 59 S C 2.450 177.060 174.600 0.016 0.000 1.027 59 S CA 1.162 59.342 58.200 -0.033 0.000 0.991 59 S CB -0.225 63.000 63.200 0.042 0.000 0.823 59 S HN 0.196 nan 8.310 nan 0.000 0.469 60 V N 2.047 121.933 119.914 -0.047 0.000 2.307 60 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 60 V C 2.633 178.667 176.094 -0.099 0.000 1.045 60 V CA 1.553 63.830 62.300 -0.039 0.000 1.024 60 V CB -1.205 30.583 31.823 -0.058 0.000 0.651 60 V HN 0.547 nan 8.190 nan 0.000 0.449 61 A N -0.749 121.989 122.820 -0.137 0.000 2.186 61 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 61 A C 2.096 179.600 177.584 -0.132 0.000 1.159 61 A CA 1.636 53.595 52.037 -0.129 0.000 0.680 61 A CB -0.458 18.480 19.000 -0.103 0.000 0.787 61 A HN 0.575 nan 8.150 nan 0.000 0.467 62 I N -2.831 117.645 120.570 -0.156 0.000 2.899 62 I HA -0.003 4.167 4.170 -0.000 0.000 0.257 62 I C 1.905 177.842 176.117 -0.301 0.000 1.115 62 I CA 0.751 61.909 61.300 -0.237 0.000 1.451 62 I CB -0.114 37.700 38.000 -0.310 0.000 1.251 62 I HN 0.327 nan 8.210 nan 0.000 0.456 63 H N 0.620 119.697 119.070 0.012 0.000 2.592 63 H HA 0.367 4.923 4.556 -0.000 0.000 0.265 63 H C 0.914 176.261 175.328 0.031 0.000 0.955 63 H CA 0.088 56.191 56.048 0.091 0.000 1.175 63 H CB 0.189 30.075 29.762 0.206 0.000 1.433 63 H HN 0.185 nan 8.280 nan 0.000 0.537 64 A N 1.105 123.845 122.820 -0.132 0.000 2.537 64 A HA 0.388 4.708 4.320 -0.000 0.000 0.260 64 A C 1.489 178.736 177.584 -0.562 0.000 1.082 64 A CA 0.794 52.377 52.037 -0.756 0.000 0.765 64 A CB -0.902 17.776 19.000 -0.536 0.000 1.019 64 A HN 0.686 nan 8.150 nan 0.000 0.507 65 G N 1.965 110.350 108.800 -0.692 0.000 2.132 65 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.234 65 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.234 65 G C 0.224 175.127 174.900 0.004 0.000 0.989 65 G CA 0.755 45.729 45.100 -0.209 0.000 0.676 65 G HN 0.800 nan 8.290 nan 0.000 0.522 66 E N -1.893 118.376 120.200 0.116 0.000 3.566 66 E HA 0.143 4.493 4.350 -0.000 0.000 0.241 66 E C 1.953 178.698 176.600 0.241 0.000 1.208 66 E CA -0.104 56.389 56.400 0.156 0.000 1.773 66 E CB -0.050 29.714 29.700 0.107 0.000 1.818 66 E HN 0.088 nan 8.360 nan 0.000 0.865 67 R N 1.717 122.426 120.500 0.349 0.000 2.133 67 R HA -0.081 4.259 4.340 -0.000 0.000 0.247 67 R C 1.868 178.315 176.300 0.246 0.000 1.151 67 R CA 1.564 57.867 56.100 0.338 0.000 0.971 67 R CB -0.377 30.172 30.300 0.416 0.000 0.866 67 R HN 0.183 nan 8.270 nan 0.000 0.447 68 L N -1.917 119.473 121.223 0.278 0.000 2.513 68 L HA 0.339 4.679 4.340 -0.000 0.000 0.222 68 L C 0.905 177.857 176.870 0.136 0.000 1.096 68 L CA 0.208 55.140 54.840 0.153 0.000 0.857 68 L CB 0.341 42.423 42.059 0.039 0.000 1.026 68 L HN 0.385 nan 8.230 nan 0.000 0.469 69 G N -0.833 108.068 108.800 0.168 0.000 2.316 69 G HA2 0.275 4.235 3.960 -0.000 0.000 0.296 69 G HA3 0.275 4.235 3.960 -0.000 0.000 0.296 69 G C -0.489 174.483 174.900 0.120 0.000 1.399 69 G CA -0.633 44.539 45.100 0.121 0.000 0.833 69 G HN -0.124 nan 8.290 nan 0.000 0.565 70 R N -1.271 119.283 120.500 0.090 0.000 2.637 70 R HA 0.358 4.698 4.340 -0.000 0.000 0.262 70 R C 1.655 177.999 176.300 0.074 0.000 0.959 70 R CA 1.179 57.328 56.100 0.083 0.000 1.061 70 R CB 0.835 31.182 30.300 0.077 0.000 1.610 70 R HN 1.917 nan 8.270 nan 0.000 0.548 71 G N 1.216 110.052 108.800 0.060 0.000 2.284 71 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.247 71 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.247 71 G C 0.066 174.989 174.900 0.039 0.000 1.012 71 G CA 0.283 45.409 45.100 0.044 0.000 0.618 71 G HN 0.271 nan 8.290 nan 0.000 0.521 72 I N 2.995 123.598 120.570 0.054 0.000 2.621 72 I HA 0.452 4.622 4.170 -0.000 0.000 0.276 72 I C 0.805 176.948 176.117 0.043 0.000 1.118 72 I CA -0.528 60.802 61.300 0.050 0.000 1.159 72 I CB 0.449 38.489 38.000 0.067 0.000 1.357 72 I HN 0.013 nan 8.210 nan 0.000 0.513 73 V N 6.343 126.278 119.914 0.035 0.000 2.752 73 V HA 0.126 4.246 4.120 -0.000 0.000 0.306 73 V C 0.671 176.784 176.094 0.031 0.000 1.099 73 V CA 0.615 62.935 62.300 0.033 0.000 1.240 73 V CB -0.040 31.798 31.823 0.026 0.000 0.887 73 V HN 0.873 nan 8.190 nan 0.000 0.499 74 T N 0.098 114.672 114.554 0.033 0.000 2.827 74 T HA 0.323 4.673 4.350 -0.000 0.000 0.328 74 T C -0.489 174.229 174.700 0.031 0.000 1.598 74 T CA -0.367 61.750 62.100 0.029 0.000 1.043 74 T CB 1.700 70.585 68.868 0.028 0.000 1.447 74 T HN 0.676 nan 8.240 nan 0.000 0.491 75 D N -0.187 120.228 120.400 0.025 0.000 2.388 75 D HA 0.425 5.065 4.640 -0.000 0.000 0.221 75 D C 0.722 177.040 176.300 0.029 0.000 1.133 75 D CA -0.374 53.642 54.000 0.026 0.000 0.831 75 D CB -0.177 40.635 40.800 0.019 0.000 0.962 75 D HN 0.852 nan 8.370 nan 0.000 0.502 76 A N 0.225 123.063 122.820 0.031 0.000 2.302 76 A HA 0.490 4.810 4.320 -0.000 0.000 0.285 76 A C 1.153 178.767 177.584 0.049 0.000 1.105 76 A CA -0.633 51.424 52.037 0.034 0.000 0.816 76 A CB 0.572 19.588 19.000 0.026 0.000 1.067 76 A HN 0.117 nan 8.150 nan 0.000 0.489 77 I N 0.310 120.912 120.570 0.054 0.000 2.406 77 I HA -0.064 4.106 4.170 -0.000 0.000 0.249 77 I C 1.695 177.859 176.117 0.079 0.000 1.122 77 I CA 1.498 62.840 61.300 0.069 0.000 1.431 77 I CB -0.108 37.931 38.000 0.065 0.000 1.087 77 I HN 0.842 nan 8.210 nan 0.000 0.424 78 T N -2.296 112.306 114.554 0.081 0.000 2.849 78 T HA 0.263 4.613 4.350 -0.000 0.000 0.276 78 T C 0.229 174.996 174.700 0.113 0.000 0.971 78 T CA -0.595 61.575 62.100 0.117 0.000 0.949 78 T CB 1.173 70.144 68.868 0.172 0.000 1.093 78 T HN -0.118 nan 8.240 nan 0.000 0.545 79 T N 3.394 118.051 114.554 0.171 0.000 2.806 79 T HA 0.492 4.842 4.350 -0.000 0.000 0.290 79 T C -2.435 172.297 174.700 0.054 0.000 0.966 79 T CA -0.753 61.425 62.100 0.129 0.000 1.060 79 T CB 0.752 69.717 68.868 0.162 0.000 0.927 79 T HN 0.523 nan 8.240 nan 0.000 0.485 80 P HA 0.287 nan 4.420 nan 0.000 0.281 80 P C -0.754 176.498 177.300 -0.080 0.000 1.252 80 P CA -0.565 62.494 63.100 -0.069 0.000 0.778 80 P CB 0.462 32.144 31.700 -0.030 0.000 0.895 81 V N 4.336 124.151 119.914 -0.166 0.000 2.439 81 V HA 0.062 4.182 4.120 -0.000 0.000 0.271 81 V C 0.528 176.574 176.094 -0.080 0.000 1.040 81 V CA -0.245 61.976 62.300 -0.132 0.000 1.002 81 V CB 0.840 32.540 31.823 -0.205 0.000 1.000 81 V HN 0.260 nan 8.190 nan 0.000 0.477 82 V N 5.734 125.621 119.914 -0.046 0.000 2.304 82 V HA 0.272 4.392 4.120 -0.000 0.000 0.269 82 V C 0.445 176.502 176.094 -0.061 0.000 1.036 82 V CA -0.543 61.737 62.300 -0.033 0.000 0.840 82 V CB 0.727 32.561 31.823 0.019 0.000 1.036 82 V HN 0.822 nan 8.190 nan 0.000 0.466 83 N N 3.424 122.079 118.700 -0.076 0.000 3.034 83 N HA 0.202 4.942 4.740 -0.000 0.000 0.265 83 N C -0.073 175.364 175.510 -0.121 0.000 1.166 83 N CA 0.150 53.145 53.050 -0.093 0.000 1.081 83 N CB 1.304 39.743 38.487 -0.080 0.000 1.378 83 N HN 0.626 nan 8.380 nan 0.000 0.520 84 T N -1.123 113.327 114.554 -0.175 0.000 2.900 84 T HA 0.275 4.625 4.350 -0.000 0.000 0.295 84 T C 1.084 175.583 174.700 -0.335 0.000 1.044 84 T CA -0.563 61.380 62.100 -0.262 0.000 0.995 84 T CB 1.017 69.657 68.868 -0.380 0.000 1.072 84 T HN 0.282 nan 8.240 nan 0.000 0.473 85 S N 2.138 117.654 115.700 -0.308 0.000 2.492 85 S HA 0.619 5.089 4.470 -0.000 0.000 0.218 85 S C 0.718 175.086 174.600 -0.387 0.000 1.016 85 S CA 0.237 58.240 58.200 -0.329 0.000 0.916 85 S CB 0.147 63.239 63.200 -0.180 0.000 0.791 85 S HN 1.023 nan 8.310 nan 0.000 0.513 86 A N -0.009 122.589 122.820 -0.370 0.000 2.564 86 A HA 0.788 5.108 4.320 -0.000 0.000 0.288 86 A C -2.077 175.180 177.584 -0.546 0.000 1.164 86 A CA -0.911 50.986 52.037 -0.233 0.000 0.712 86 A CB 0.747 19.795 19.000 0.079 0.000 1.303 86 A HN 0.342 nan 8.150 nan 0.000 0.418 87 Y N 0.010 120.320 120.300 0.017 0.000 2.373 87 Y HA 0.515 5.065 4.550 -0.000 0.000 0.336 87 Y C -0.054 175.704 175.900 -0.236 0.000 0.979 87 Y CA -0.745 57.258 58.100 -0.162 0.000 1.080 87 Y CB 1.447 39.737 38.460 -0.283 0.000 1.190 87 Y HN 0.754 nan 8.280 nan 0.000 0.446 88 F N 0.635 120.531 119.950 -0.091 0.000 2.368 88 F HA 0.842 5.369 4.527 -0.000 0.000 0.308 88 F C -1.303 174.296 175.800 -0.335 0.000 1.198 88 F CA -1.420 56.548 58.000 -0.052 0.000 1.130 88 F CB 0.551 39.556 39.000 0.008 0.000 1.300 88 F HN 0.159 nan 8.300 nan 0.000 0.537 89 F N 0.136 120.241 119.950 0.258 0.000 2.576 89 F HA 0.388 4.915 4.527 -0.000 0.000 0.313 89 F C 0.941 176.914 175.800 0.288 0.000 1.078 89 F CA -0.992 57.084 58.000 0.126 0.000 0.921 89 F CB 1.571 40.602 39.000 0.053 0.000 1.232 89 F HN 0.445 nan 8.300 nan 0.000 0.459 90 N N 1.291 120.210 118.700 0.366 0.000 2.188 90 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 90 N C -0.338 175.293 175.510 0.202 0.000 1.018 90 N CA 1.131 54.347 53.050 0.276 0.000 0.858 90 N CB 0.074 38.678 38.487 0.195 0.000 0.989 90 N HN 0.623 nan 8.380 nan 0.000 0.426 91 K N -2.227 118.291 120.400 0.196 0.000 2.568 91 K HA 0.360 4.680 4.320 -0.000 0.000 0.273 91 K C 0.111 176.773 176.600 0.103 0.000 0.951 91 K CA -0.599 55.764 56.287 0.128 0.000 0.854 91 K CB 0.938 33.492 32.500 0.090 0.000 1.424 91 K HN -0.378 nan 8.250 nan 0.000 0.427 92 T N 0.425 115.013 114.554 0.057 0.000 2.714 92 T HA -0.300 4.050 4.350 -0.000 0.000 0.268 92 T C 1.870 176.576 174.700 0.011 0.000 1.036 92 T CA 2.514 64.619 62.100 0.009 0.000 1.148 92 T CB -0.352 68.518 68.868 0.003 0.000 0.856 92 T HN 0.761 nan 8.240 nan 0.000 0.462 93 S N 1.270 116.991 115.700 0.035 0.000 2.368 93 S HA -0.251 4.219 4.470 -0.000 0.000 0.226 93 S C 1.958 176.592 174.600 0.056 0.000 1.044 93 S CA 1.937 60.160 58.200 0.038 0.000 1.062 93 S CB -0.422 62.804 63.200 0.043 0.000 0.931 93 S HN 0.659 nan 8.310 nan 0.000 0.440 94 E N 0.311 120.568 120.200 0.095 0.000 2.150 94 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 94 E C 2.090 178.795 176.600 0.175 0.000 0.985 94 E CA 1.125 57.616 56.400 0.152 0.000 0.814 94 E CB -0.312 29.511 29.700 0.205 0.000 0.752 94 E HN 0.505 nan 8.360 nan 0.000 0.466 95 L N 1.204 122.446 121.223 0.032 0.000 2.012 95 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 95 L C 1.980 178.823 176.870 -0.046 0.000 1.073 95 L CA 1.609 56.276 54.840 -0.290 0.000 0.748 95 L CB -0.332 41.420 42.059 -0.512 0.000 0.891 95 L HN 0.093 nan 8.230 nan 0.000 0.431 96 I N -0.317 120.241 120.570 -0.019 0.000 2.226 96 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 96 I C 2.140 178.273 176.117 0.026 0.000 1.100 96 I CA 1.348 62.645 61.300 -0.004 0.000 1.374 96 I CB -0.609 37.387 38.000 -0.007 0.000 1.057 96 I HN 0.282 nan 8.210 nan 0.000 0.413 97 D N 0.721 121.160 120.400 0.064 0.000 2.116 97 D HA -0.257 4.383 4.640 -0.000 0.000 0.193 97 D C 1.935 178.292 176.300 0.096 0.000 0.998 97 D CA 1.524 55.568 54.000 0.073 0.000 0.836 97 D CB -0.441 40.417 40.800 0.097 0.000 0.951 97 D HN 0.347 nan 8.370 nan 0.000 0.449 98 F N 1.802 121.776 119.950 0.041 0.000 2.134 98 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 98 F C 1.871 177.684 175.800 0.022 0.000 1.097 98 F CA 1.221 59.261 58.000 0.066 0.000 1.264 98 F CB 0.002 39.128 39.000 0.211 0.000 1.001 98 F HN -0.249 nan 8.300 nan 0.000 0.479 99 K N 0.832 121.073 120.400 -0.265 0.000 2.280 99 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 99 K C 1.174 177.606 176.600 -0.280 0.000 1.047 99 K CA 1.191 57.248 56.287 -0.383 0.000 0.942 99 K CB -0.448 31.982 32.500 -0.117 0.000 0.739 99 K HN 0.547 nan 8.250 nan 0.000 0.457 100 E N 0.673 120.769 120.200 -0.172 0.000 2.437 100 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 100 E C -0.468 176.064 176.600 -0.114 0.000 1.029 100 E CA -0.216 56.114 56.400 -0.117 0.000 0.948 100 E CB 0.300 29.964 29.700 -0.060 0.000 1.082 100 E HN -0.051 nan 8.360 nan 0.000 0.456 101 K N 0.137 120.431 120.400 -0.176 0.000 3.088 101 K HA -0.230 4.090 4.320 -0.000 0.000 0.273 101 K C 0.745 177.312 176.600 -0.055 0.000 1.111 101 K CA 0.512 56.721 56.287 -0.130 0.000 0.803 101 K CB -1.211 31.226 32.500 -0.104 0.000 1.226 101 K HN 0.136 nan 8.250 nan 0.000 0.485 102 R N -0.566 119.919 120.500 -0.025 0.000 2.308 102 R HA 0.177 4.517 4.340 -0.000 0.000 0.202 102 R C 0.662 176.985 176.300 0.037 0.000 0.898 102 R CA 0.043 56.147 56.100 0.007 0.000 1.046 102 R CB 0.521 30.828 30.300 0.012 0.000 1.026 102 R HN 0.166 nan 8.270 nan 0.000 0.512 103 R N -0.065 120.482 120.500 0.078 0.000 2.808 103 R HA 0.560 4.900 4.340 -0.000 0.000 0.272 103 R C -1.810 174.592 176.300 0.170 0.000 0.995 103 R CA -0.538 55.633 56.100 0.118 0.000 0.917 103 R CB 1.932 32.336 30.300 0.174 0.000 1.217 103 R HN 0.009 nan 8.270 nan 0.000 0.471 104 A N 1.290 124.157 122.820 0.077 0.000 2.312 104 A HA 0.686 5.006 4.320 -0.000 0.000 0.326 104 A C -0.905 176.604 177.584 -0.125 0.000 1.172 104 A CA -0.342 51.703 52.037 0.013 0.000 0.821 104 A CB 1.497 20.434 19.000 -0.106 0.000 1.166 104 A HN 0.629 nan 8.150 nan 0.000 0.493 105 S N 0.369 115.937 115.700 -0.221 0.000 2.606 105 S HA 0.427 4.897 4.470 -0.000 0.000 0.290 105 S C -0.624 173.646 174.600 -0.550 0.000 1.103 105 S CA -0.529 57.299 58.200 -0.620 0.000 0.870 105 S CB 0.014 62.731 63.200 -0.805 0.000 1.077 105 S HN 0.557 nan 8.310 nan 0.000 0.448 106 F N 2.363 122.027 119.950 -0.477 0.000 2.512 106 F HA 0.303 4.830 4.527 -0.000 0.000 0.296 106 F C 2.091 177.855 175.800 -0.059 0.000 1.110 106 F CA 1.066 58.876 58.000 -0.316 0.000 1.446 106 F CB -0.225 38.362 39.000 -0.689 0.000 1.092 106 F HN 0.940 nan 8.300 nan 0.000 0.554 107 E N -0.806 119.367 120.200 -0.045 0.000 4.312 107 E HA -0.396 3.954 4.350 -0.000 0.000 0.192 107 E C -0.318 176.603 176.600 0.534 0.000 1.286 107 E CA 1.908 58.441 56.400 0.221 0.000 2.287 107 E CB -1.281 28.616 29.700 0.329 0.000 1.864 107 E HN 0.323 nan 8.360 nan 0.000 0.348 108 Y N 0.018 120.515 120.300 0.328 0.000 2.485 108 Y HA 0.531 5.081 4.550 -0.000 0.000 0.345 108 Y C 1.007 176.938 175.900 0.052 0.000 0.998 108 Y CA 0.129 58.271 58.100 0.069 0.000 1.059 108 Y CB 1.819 40.082 38.460 -0.328 0.000 1.234 108 Y HN 0.172 nan 8.280 nan 0.000 0.461 109 G N 3.484 111.941 108.800 -0.571 0.000 2.450 109 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 109 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 109 G C 1.506 176.148 174.900 -0.430 0.000 1.130 109 G CA 0.580 45.432 45.100 -0.413 0.000 0.760 109 G HN 0.665 nan 8.290 nan 0.000 0.557 110 R N -0.864 119.217 120.500 -0.699 0.000 2.285 110 R HA -0.039 4.301 4.340 -0.000 0.000 0.213 110 R C 1.074 177.238 176.300 -0.226 0.000 1.068 110 R CA 0.679 56.530 56.100 -0.414 0.000 1.004 110 R CB -0.093 30.003 30.300 -0.340 0.000 0.873 110 R HN 0.512 nan 8.270 nan 0.000 0.467 111 Y N -1.420 118.801 120.300 -0.131 0.000 2.458 111 Y HA 0.398 4.948 4.550 -0.000 0.000 0.256 111 Y C 1.012 176.893 175.900 -0.032 0.000 1.159 111 Y CA -0.053 57.870 58.100 -0.294 0.000 1.261 111 Y CB 0.778 39.099 38.460 -0.232 0.000 1.119 111 Y HN 0.078 nan 8.280 nan 0.000 0.524 112 G N 0.103 108.909 108.800 0.011 0.000 2.368 112 G HA2 0.219 4.179 3.960 -0.000 0.000 0.302 112 G HA3 0.219 4.179 3.960 -0.000 0.000 0.302 112 G C -1.993 172.499 174.900 -0.680 0.000 1.329 112 G CA -0.957 43.974 45.100 -0.281 0.000 0.935 112 G HN 0.076 nan 8.290 nan 0.000 0.590 113 N N -0.058 117.970 118.700 -1.120 0.000 2.647 113 N HA 0.350 5.090 4.740 -0.000 0.000 0.259 113 N C -2.185 172.925 175.510 -0.666 0.000 1.098 113 N CA -0.842 51.736 53.050 -0.787 0.000 0.984 113 N CB 2.788 41.113 38.487 -0.271 0.000 1.683 113 N HN 0.181 nan 8.380 nan 0.000 0.501 114 P HA -0.145 nan 4.420 nan 0.000 0.215 114 P C 1.190 178.489 177.300 -0.000 0.000 1.157 114 P CA 1.834 64.947 63.100 0.022 0.000 0.874 114 P CB 0.017 31.806 31.700 0.150 0.000 0.790 115 T N -2.314 112.229 114.554 -0.018 0.000 3.085 115 T HA -0.006 4.344 4.350 -0.000 0.000 0.263 115 T C 1.574 176.268 174.700 -0.009 0.000 1.127 115 T CA 1.481 63.586 62.100 0.008 0.000 1.103 115 T CB -0.811 68.066 68.868 0.015 0.000 0.921 115 T HN 0.041 nan 8.240 nan 0.000 0.510 116 T N 1.113 115.628 114.554 -0.064 0.000 2.983 116 T HA 0.037 4.386 4.350 -0.000 0.000 0.250 116 T C 2.073 176.744 174.700 -0.047 0.000 1.037 116 T CA 1.211 63.272 62.100 -0.065 0.000 1.142 116 T CB -0.180 68.624 68.868 -0.106 0.000 0.876 116 T HN 0.430 nan 8.240 nan 0.000 0.455 117 V N 0.742 120.628 119.914 -0.047 0.000 2.392 117 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 117 V C 2.420 178.520 176.094 0.010 0.000 1.059 117 V CA 1.228 63.535 62.300 0.012 0.000 1.051 117 V CB -1.614 30.267 31.823 0.098 0.000 0.658 117 V HN 0.274 nan 8.190 nan 0.000 0.455 118 V N 0.352 120.271 119.914 0.010 0.000 2.282 118 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 118 V C 2.581 178.652 176.094 -0.038 0.000 1.057 118 V CA 2.612 64.910 62.300 -0.003 0.000 1.032 118 V CB -0.783 31.049 31.823 0.015 0.000 0.645 118 V HN 0.587 nan 8.190 nan 0.000 0.447 119 L N -0.200 121.000 121.223 -0.038 0.000 2.141 119 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 119 L C 2.300 179.132 176.870 -0.064 0.000 1.094 119 L CA 1.789 56.593 54.840 -0.059 0.000 0.763 119 L CB -0.675 41.352 42.059 -0.054 0.000 0.908 119 L HN 0.371 nan 8.230 nan 0.000 0.437 120 E N -0.492 119.681 120.200 -0.044 0.000 2.047 120 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 120 E C 1.975 178.546 176.600 -0.048 0.000 0.987 120 E CA 1.528 57.906 56.400 -0.037 0.000 0.799 120 E CB -0.042 29.652 29.700 -0.009 0.000 0.752 120 E HN 0.633 nan 8.360 nan 0.000 0.449 121 E N 0.676 120.846 120.200 -0.051 0.000 2.152 121 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 121 E C 2.016 178.529 176.600 -0.145 0.000 0.983 121 E CA 0.573 56.927 56.400 -0.076 0.000 0.818 121 E CB 0.022 29.685 29.700 -0.062 0.000 0.758 121 E HN 0.074 nan 8.360 nan 0.000 0.467 122 K N 1.190 121.498 120.400 -0.153 0.000 2.002 122 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 122 K C 2.069 178.574 176.600 -0.158 0.000 1.048 122 K CA 1.145 57.318 56.287 -0.191 0.000 0.930 122 K CB -0.060 32.348 32.500 -0.153 0.000 0.714 122 K HN 0.019 nan 8.250 nan 0.000 0.438 123 I N 0.601 121.096 120.570 -0.125 0.000 2.315 123 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 123 I C 2.202 178.259 176.117 -0.101 0.000 1.117 123 I CA 0.872 62.099 61.300 -0.122 0.000 1.404 123 I CB -0.057 37.872 38.000 -0.117 0.000 1.071 123 I HN 0.156 nan 8.210 nan 0.000 0.419 124 S N 0.357 116.007 115.700 -0.083 0.000 2.400 124 S HA -0.183 4.287 4.470 -0.000 0.000 0.232 124 S C 2.155 176.719 174.600 -0.060 0.000 1.025 124 S CA 1.361 59.527 58.200 -0.057 0.000 0.993 124 S CB -0.231 62.944 63.200 -0.042 0.000 0.808 124 S HN 0.557 nan 8.310 nan 0.000 0.478 125 A N 1.070 123.832 122.820 -0.096 0.000 1.872 125 A HA 0.110 4.430 4.320 -0.000 0.000 0.214 125 A C 2.081 179.622 177.584 -0.072 0.000 1.187 125 A CA 0.822 52.805 52.037 -0.091 0.000 0.614 125 A CB -0.622 18.271 19.000 -0.178 0.000 0.826 125 A HN 0.438 nan 8.150 nan 0.000 0.442 126 L N -0.342 120.827 121.223 -0.091 0.000 2.012 126 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 126 L C 2.298 179.135 176.870 -0.055 0.000 1.073 126 L CA 1.381 56.174 54.840 -0.078 0.000 0.748 126 L CB -0.464 41.534 42.059 -0.100 0.000 0.891 126 L HN 0.393 nan 8.230 nan 0.000 0.431 127 E N 0.019 120.188 120.200 -0.051 0.000 2.511 127 E HA -0.022 4.328 4.350 -0.000 0.000 0.196 127 E C 1.291 177.885 176.600 -0.009 0.000 1.066 127 E CA 0.728 57.116 56.400 -0.020 0.000 0.871 127 E CB 0.025 29.721 29.700 -0.007 0.000 0.863 127 E HN 0.543 nan 8.360 nan 0.000 0.520 128 G N 1.724 110.513 108.800 -0.018 0.000 2.283 128 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.280 128 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.280 128 G C 0.425 175.326 174.900 0.001 0.000 1.029 128 G CA 0.481 45.577 45.100 -0.007 0.000 0.840 128 G HN 0.483 nan 8.290 nan 0.000 0.505 129 A N -1.116 121.703 122.820 -0.002 0.000 2.246 129 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 129 A C 1.104 178.691 177.584 0.006 0.000 1.103 129 A CA 0.678 52.718 52.037 0.005 0.000 0.844 129 A CB 0.663 19.666 19.000 0.006 0.000 1.136 129 A HN 0.413 nan 8.150 nan 0.000 0.500 130 E N -0.910 119.296 120.200 0.010 0.000 2.190 130 E HA 0.105 4.455 4.350 -0.000 0.000 0.191 130 E C 0.170 176.777 176.600 0.012 0.000 0.978 130 E CA 0.894 57.302 56.400 0.012 0.000 0.839 130 E CB 0.196 29.904 29.700 0.013 0.000 0.787 130 E HN 0.609 nan 8.360 nan 0.000 0.473 131 S N -1.139 114.566 115.700 0.009 0.000 2.558 131 S HA 0.329 4.799 4.470 -0.000 0.000 0.277 131 S C -1.253 173.348 174.600 0.002 0.000 1.143 131 S CA -0.800 57.405 58.200 0.009 0.000 0.865 131 S CB 1.940 65.150 63.200 0.015 0.000 1.102 131 S HN -0.046 nan 8.310 nan 0.000 0.454 132 T N 3.251 117.802 114.554 -0.004 0.000 2.876 132 T HA 0.659 5.009 4.350 -0.000 0.000 0.289 132 T C -1.292 173.396 174.700 -0.020 0.000 1.014 132 T CA -0.416 61.675 62.100 -0.015 0.000 0.986 132 T CB 1.320 70.171 68.868 -0.028 0.000 1.021 132 T HN 0.681 nan 8.240 nan 0.000 0.458 133 L N 3.635 124.834 121.223 -0.040 0.000 2.346 133 L HA 0.793 5.133 4.340 -0.000 0.000 0.276 133 L C -1.674 175.136 176.870 -0.099 0.000 1.006 133 L CA -0.602 54.195 54.840 -0.072 0.000 0.817 133 L CB 1.192 43.183 42.059 -0.112 0.000 1.272 133 L HN 0.580 nan 8.230 nan 0.000 0.421 134 L N 5.005 126.164 121.223 -0.105 0.000 2.346 134 L HA 0.634 4.974 4.340 -0.000 0.000 0.276 134 L C -0.309 176.480 176.870 -0.135 0.000 1.006 134 L CA -0.026 54.756 54.840 -0.096 0.000 0.817 134 L CB 1.925 43.952 42.059 -0.054 0.000 1.272 134 L HN 0.766 nan 8.230 nan 0.000 0.421 135 M N 0.682 120.214 119.600 -0.114 0.000 2.777 135 M HA 0.527 5.007 4.480 -0.000 0.000 0.288 135 M C 0.890 177.182 176.300 -0.014 0.000 1.181 135 M CA -0.245 55.011 55.300 -0.072 0.000 0.758 135 M CB 1.464 33.994 32.600 -0.117 0.000 1.757 135 M HN 0.538 nan 8.290 nan 0.000 0.453 136 A N -0.266 122.565 122.820 0.019 0.000 2.015 136 A HA 0.192 4.512 4.320 -0.000 0.000 0.219 136 A C 0.550 178.114 177.584 -0.033 0.000 1.163 136 A CA 1.601 53.637 52.037 -0.001 0.000 0.646 136 A CB -0.489 18.519 19.000 0.012 0.000 0.806 136 A HN 0.798 nan 8.150 nan 0.000 0.448 137 S N -5.028 110.644 115.700 -0.047 0.000 2.615 137 S HA 0.485 4.955 4.470 -0.000 0.000 0.268 137 S C 0.908 175.457 174.600 -0.085 0.000 1.146 137 S CA 0.094 58.252 58.200 -0.071 0.000 0.818 137 S CB 0.660 63.817 63.200 -0.070 0.000 1.111 137 S HN 0.802 nan 8.310 nan 0.000 0.465 138 G N 0.618 109.354 108.800 -0.107 0.000 2.442 138 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.219 138 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.219 138 G C 1.162 175.992 174.900 -0.117 0.000 1.141 138 G CA 1.148 46.179 45.100 -0.115 0.000 0.763 138 G HN 0.517 nan 8.290 nan 0.000 0.554 139 M N 0.243 119.772 119.600 -0.117 0.000 2.117 139 M HA -0.012 4.468 4.480 -0.000 0.000 0.262 139 M C 2.669 178.873 176.300 -0.160 0.000 1.065 139 M CA 0.414 55.642 55.300 -0.120 0.000 1.114 139 M CB -1.502 31.054 32.600 -0.074 0.000 1.361 139 M HN 0.363 nan 8.290 nan 0.000 0.408 140 C N 0.160 119.389 119.300 -0.118 0.000 2.413 140 C HA -0.122 4.338 4.460 -0.000 0.000 0.276 140 C C 2.884 177.802 174.990 -0.121 0.000 1.248 140 C CA 1.193 60.148 59.018 -0.105 0.000 1.742 140 C CB -1.240 26.473 27.740 -0.045 0.000 2.017 140 C HN 0.609 nan 8.230 nan 0.000 0.481 141 A N 0.746 123.498 122.820 -0.113 0.000 1.841 141 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 141 A C 2.320 179.829 177.584 -0.125 0.000 1.199 141 A CA 2.840 54.813 52.037 -0.107 0.000 0.621 141 A CB -1.261 17.693 19.000 -0.076 0.000 0.835 141 A HN 0.702 nan 8.150 nan 0.000 0.445 142 S N -0.317 115.296 115.700 -0.146 0.000 2.359 142 S HA -0.215 4.255 4.470 -0.000 0.000 0.222 142 S C 1.995 176.400 174.600 -0.326 0.000 1.038 142 S CA 1.960 60.025 58.200 -0.224 0.000 1.051 142 S CB -1.269 61.781 63.200 -0.249 0.000 0.944 142 S HN 0.630 nan 8.310 nan 0.000 0.433 143 T N 2.468 116.752 114.554 -0.450 0.000 2.597 143 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 143 T C 1.960 176.486 174.700 -0.289 0.000 1.053 143 T CA 1.821 63.505 62.100 -0.694 0.000 1.165 143 T CB -0.702 67.759 68.868 -0.679 0.000 0.863 143 T HN 0.233 nan 8.240 nan 0.000 0.427 144 V N 1.978 121.796 119.914 -0.160 0.000 2.407 144 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 144 V C 2.450 178.527 176.094 -0.029 0.000 1.055 144 V CA 1.846 64.121 62.300 -0.043 0.000 1.049 144 V CB -0.687 31.134 31.823 -0.004 0.000 0.662 144 V HN 0.520 nan 8.190 nan 0.000 0.455 145 M N -0.468 119.093 119.600 -0.064 0.000 2.080 145 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 145 M C 2.179 178.468 176.300 -0.018 0.000 1.068 145 M CA 2.131 57.409 55.300 -0.038 0.000 1.109 145 M CB -0.307 32.266 32.600 -0.045 0.000 1.342 145 M HN 0.297 nan 8.290 nan 0.000 0.405 146 L N 0.403 121.605 121.223 -0.036 0.000 1.994 146 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 146 L C 2.453 179.372 176.870 0.082 0.000 1.071 146 L CA 1.147 56.003 54.840 0.027 0.000 0.745 146 L CB -0.721 41.402 42.059 0.106 0.000 0.892 146 L HN 0.346 nan 8.230 nan 0.000 0.431 147 L N -0.617 120.682 121.223 0.126 0.000 2.353 147 L HA -0.186 4.154 4.340 -0.000 0.000 0.220 147 L C 2.508 179.419 176.870 0.068 0.000 1.133 147 L CA 0.829 55.741 54.840 0.119 0.000 0.798 147 L CB -0.556 41.596 42.059 0.154 0.000 0.922 147 L HN 0.272 nan 8.230 nan 0.000 0.445 148 A N -0.528 122.322 122.820 0.049 0.000 1.942 148 A HA 0.111 4.431 4.320 -0.000 0.000 0.209 148 A C 2.090 179.694 177.584 0.033 0.000 1.214 148 A CA 0.380 52.439 52.037 0.036 0.000 0.686 148 A CB -0.162 18.854 19.000 0.026 0.000 0.871 148 A HN 0.278 nan 8.150 nan 0.000 0.460 149 L N -0.090 121.154 121.223 0.035 0.000 2.127 149 L HA 0.072 4.412 4.340 -0.000 0.000 0.203 149 L C 0.233 177.129 176.870 0.044 0.000 1.080 149 L CA 0.204 55.068 54.840 0.039 0.000 0.768 149 L CB -0.300 41.787 42.059 0.045 0.000 0.924 149 L HN 0.042 nan 8.230 nan 0.000 0.444 150 V N 2.009 121.949 119.914 0.044 0.000 2.427 150 V HA 0.158 4.278 4.120 -0.000 0.000 0.268 150 V C -1.834 174.283 176.094 0.037 0.000 1.046 150 V CA -1.258 61.068 62.300 0.043 0.000 0.970 150 V CB 0.306 32.150 31.823 0.035 0.000 1.001 150 V HN 0.064 nan 8.190 nan 0.000 0.476 151 P HA 0.377 nan 4.420 nan 0.000 0.279 151 P C -0.483 176.834 177.300 0.028 0.000 1.282 151 P CA -0.545 62.574 63.100 0.033 0.000 0.788 151 P CB 0.569 32.289 31.700 0.034 0.000 1.139 152 A N -0.218 122.616 122.820 0.023 0.000 2.440 152 A HA 0.479 4.799 4.320 -0.000 0.000 0.251 152 A C 1.359 178.958 177.584 0.025 0.000 1.089 152 A CA 0.475 52.523 52.037 0.018 0.000 0.779 152 A CB -1.356 17.653 19.000 0.014 0.000 1.022 152 A HN 0.853 nan 8.150 nan 0.000 0.492 153 G N 1.539 110.354 108.800 0.025 0.000 2.212 153 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.266 153 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.266 153 G C 0.988 175.923 174.900 0.058 0.000 0.978 153 G CA 0.750 45.872 45.100 0.036 0.000 0.632 153 G HN 1.915 nan 8.290 nan 0.000 0.537 154 G N -0.856 107.980 108.800 0.059 0.000 2.684 154 G HA2 0.478 4.438 3.960 -0.000 0.000 0.255 154 G HA3 0.478 4.438 3.960 -0.000 0.000 0.255 154 G C -0.308 174.671 174.900 0.132 0.000 1.219 154 G CA 0.391 45.543 45.100 0.087 0.000 0.901 154 G HN 0.768 nan 8.290 nan 0.000 0.548 155 H N -1.111 117.984 119.070 0.042 0.000 2.569 155 H HA 0.688 5.244 4.556 -0.000 0.000 0.357 155 H C -0.706 174.666 175.328 0.073 0.000 1.153 155 H CA -0.796 55.283 56.048 0.051 0.000 1.193 155 H CB 1.453 31.245 29.762 0.049 0.000 1.602 155 H HN 0.322 nan 8.280 nan 0.000 0.523 156 I N 4.260 124.553 120.570 -0.461 0.000 2.828 156 I HA 0.429 4.599 4.170 -0.000 0.000 0.302 156 I C -1.198 174.788 176.117 -0.219 0.000 1.101 156 I CA -1.060 60.124 61.300 -0.193 0.000 1.031 156 I CB 2.005 39.951 38.000 -0.089 0.000 1.231 156 I HN 0.354 nan 8.210 nan 0.000 0.427 157 V N 4.350 124.317 119.914 0.088 0.000 2.588 157 V HA 0.647 4.767 4.120 -0.000 0.000 0.304 157 V C -0.195 176.135 176.094 0.394 0.000 1.042 157 V CA -0.304 62.138 62.300 0.237 0.000 0.877 157 V CB 1.913 33.925 31.823 0.315 0.000 0.996 157 V HN 0.913 nan 8.190 nan 0.000 0.425 158 T N -0.246 114.493 114.554 0.308 0.000 2.754 158 T HA 0.688 5.038 4.350 -0.000 0.000 0.296 158 T C -0.125 174.725 174.700 0.250 0.000 1.205 158 T CA -0.259 61.988 62.100 0.245 0.000 1.009 158 T CB 1.899 70.885 68.868 0.197 0.000 1.368 158 T HN 0.792 nan 8.240 nan 0.000 0.509 159 T N -1.841 112.808 114.554 0.159 0.000 2.897 159 T HA 0.469 4.819 4.350 -0.000 0.000 0.278 159 T C 1.497 176.236 174.700 0.064 0.000 0.981 159 T CA 0.181 62.359 62.100 0.131 0.000 0.973 159 T CB 0.779 69.706 68.868 0.099 0.000 1.092 159 T HN 0.956 nan 8.240 nan 0.000 0.543 160 T N -2.165 112.407 114.554 0.031 0.000 3.067 160 T HA 0.082 4.432 4.350 -0.000 0.000 0.261 160 T C 0.808 175.409 174.700 -0.166 0.000 1.110 160 T CA 0.650 62.698 62.100 -0.086 0.000 1.113 160 T CB -0.411 68.450 68.868 -0.012 0.000 0.917 160 T HN 0.606 nan 8.240 nan 0.000 0.499 161 D N 0.478 120.857 120.400 -0.035 0.000 2.328 161 D HA 0.228 4.868 4.640 -0.000 0.000 0.221 161 D C 0.575 176.897 176.300 0.037 0.000 1.072 161 D CA -0.297 53.705 54.000 0.003 0.000 0.850 161 D CB -0.462 40.375 40.800 0.062 0.000 0.922 161 D HN 0.422 nan 8.370 nan 0.000 0.516 162 C N 1.217 120.541 119.300 0.041 0.000 2.674 162 C HA -0.109 4.351 4.460 -0.000 0.000 0.405 162 C C 0.622 175.716 174.990 0.173 0.000 1.285 162 C CA -0.361 58.734 59.018 0.129 0.000 1.845 162 C CB -0.474 27.355 27.740 0.149 0.000 2.689 162 C HN 0.367 nan 8.230 nan 0.000 0.643 163 Y N 4.367 124.743 120.300 0.128 0.000 2.620 163 Y HA 0.180 4.730 4.550 -0.000 0.000 0.330 163 Y C 1.428 177.381 175.900 0.088 0.000 1.186 163 Y CA 0.733 58.907 58.100 0.123 0.000 1.467 163 Y CB 0.254 38.798 38.460 0.140 0.000 1.262 163 Y HN 0.862 nan 8.280 nan 0.000 0.550 164 R N 3.652 123.848 120.500 -0.506 0.000 2.154 164 R HA -0.294 4.046 4.340 -0.000 0.000 0.236 164 R C 1.977 178.071 176.300 -0.343 0.000 1.121 164 R CA 2.799 58.647 56.100 -0.419 0.000 0.915 164 R CB -0.234 29.730 30.300 -0.561 0.000 0.856 164 R HN 0.780 nan 8.270 nan 0.000 0.431 165 K N -0.712 119.365 120.400 -0.539 0.000 2.059 165 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 165 K C 2.057 178.689 176.600 0.052 0.000 1.050 165 K CA 2.491 58.692 56.287 -0.143 0.000 0.927 165 K CB -0.493 32.020 32.500 0.021 0.000 0.714 165 K HN 0.371 nan 8.250 nan 0.000 0.447 166 T N -0.062 114.592 114.554 0.166 0.000 2.720 166 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 166 T C 1.813 176.606 174.700 0.155 0.000 1.037 166 T CA 1.691 63.901 62.100 0.183 0.000 1.144 166 T CB -0.265 68.754 68.868 0.252 0.000 0.864 166 T HN 0.226 nan 8.240 nan 0.000 0.444 167 R N 1.017 121.577 120.500 0.100 0.000 2.080 167 R HA -0.010 4.330 4.340 -0.000 0.000 0.236 167 R C 2.299 178.641 176.300 0.070 0.000 1.137 167 R CA 1.427 57.572 56.100 0.074 0.000 0.943 167 R CB -0.738 29.581 30.300 0.032 0.000 0.846 167 R HN 0.414 nan 8.270 nan 0.000 0.431 168 I N -0.069 120.536 120.570 0.058 0.000 2.163 168 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 168 I C 2.111 178.276 176.117 0.081 0.000 1.085 168 I CA 1.528 62.861 61.300 0.054 0.000 1.347 168 I CB -0.408 37.614 38.000 0.037 0.000 1.044 168 I HN 0.205 nan 8.210 nan 0.000 0.408 169 F N 1.697 121.636 119.950 -0.019 0.000 2.126 169 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 169 F C 2.230 178.011 175.800 -0.031 0.000 1.096 169 F CA 1.727 59.712 58.000 -0.025 0.000 1.255 169 F CB -0.203 38.776 39.000 -0.035 0.000 0.997 169 F HN -0.076 nan 8.300 nan 0.000 0.479 170 I N -0.246 120.327 120.570 0.004 0.000 2.500 170 I HA -0.170 4.000 4.170 -0.000 0.000 0.252 170 I C 1.789 177.844 176.117 -0.103 0.000 1.142 170 I CA 1.201 62.445 61.300 -0.092 0.000 1.451 170 I CB -0.496 37.513 38.000 0.014 0.000 1.093 170 I HN 0.160 nan 8.210 nan 0.000 0.430 171 E N 0.003 120.173 120.200 -0.050 0.000 2.474 171 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 171 E C 1.687 178.257 176.600 -0.051 0.000 1.041 171 E CA 1.130 57.512 56.400 -0.030 0.000 0.874 171 E CB 0.317 30.026 29.700 0.015 0.000 0.914 171 E HN 0.566 nan 8.360 nan 0.000 0.498 172 T N -2.696 111.803 114.554 -0.092 0.000 2.980 172 T HA 0.146 4.496 4.350 -0.000 0.000 0.252 172 T C 1.604 176.221 174.700 -0.139 0.000 0.962 172 T CA -0.259 61.790 62.100 -0.084 0.000 0.932 172 T CB 0.221 69.064 68.868 -0.042 0.000 1.188 172 T HN -0.101 nan 8.240 nan 0.000 0.500 173 I N 1.486 121.892 120.570 -0.273 0.000 2.681 173 I HA 0.306 4.476 4.170 -0.000 0.000 0.247 173 I C 2.494 178.401 176.117 -0.350 0.000 1.091 173 I CA 0.370 61.463 61.300 -0.345 0.000 1.442 173 I CB -1.298 36.353 38.000 -0.581 0.000 1.219 173 I HN 0.187 nan 8.210 nan 0.000 0.451 174 L N 1.936 122.863 121.223 -0.492 0.000 2.051 174 L HA -0.186 4.154 4.340 -0.000 0.000 0.214 174 L C -0.280 176.495 176.870 -0.159 0.000 1.076 174 L CA 1.875 56.528 54.840 -0.311 0.000 0.758 174 L CB -2.350 39.537 42.059 -0.286 0.000 0.890 174 L HN 0.196 nan 8.230 nan 0.000 0.433 175 P HA -0.194 nan 4.420 nan 0.000 0.220 175 P C 1.172 178.438 177.300 -0.056 0.000 1.144 175 P CA 1.433 64.492 63.100 -0.068 0.000 0.800 175 P CB -0.100 31.567 31.700 -0.054 0.000 0.772 176 K N -0.524 119.831 120.400 -0.074 0.000 2.211 176 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 176 K C 1.833 178.410 176.600 -0.037 0.000 1.050 176 K CA 1.087 57.344 56.287 -0.051 0.000 0.945 176 K CB -0.242 32.223 32.500 -0.058 0.000 0.732 176 K HN 0.266 nan 8.250 nan 0.000 0.451 177 M N -0.455 119.117 119.600 -0.046 0.000 2.453 177 M HA 0.177 4.657 4.480 -0.000 0.000 0.239 177 M C 0.732 177.024 176.300 -0.014 0.000 1.151 177 M CA 0.396 55.680 55.300 -0.026 0.000 0.989 177 M CB 0.693 33.277 32.600 -0.027 0.000 1.548 177 M HN 0.304 nan 8.290 nan 0.000 0.479 178 G N 2.174 110.965 108.800 -0.015 0.000 2.162 178 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 178 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 178 G C 0.052 174.959 174.900 0.012 0.000 0.976 178 G CA -0.170 44.931 45.100 0.001 0.000 0.655 178 G HN 0.512 nan 8.290 nan 0.000 0.533 179 I N 2.041 122.607 120.570 -0.006 0.000 2.436 179 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 179 I C 1.122 177.242 176.117 0.006 0.000 1.083 179 I CA 0.571 61.872 61.300 0.001 0.000 1.372 179 I CB 1.154 39.136 38.000 -0.031 0.000 1.408 179 I HN 0.191 nan 8.210 nan 0.000 0.516 180 T N 5.306 119.902 114.554 0.069 0.000 2.928 180 T HA 0.819 5.169 4.350 -0.000 0.000 0.284 180 T C -0.412 174.262 174.700 -0.044 0.000 1.008 180 T CA -0.513 61.653 62.100 0.111 0.000 1.057 180 T CB 1.234 70.251 68.868 0.249 0.000 1.018 180 T HN 0.658 nan 8.240 nan 0.000 0.493 181 A N 2.396 125.175 122.820 -0.067 0.000 2.454 181 A HA 0.722 5.042 4.320 -0.000 0.000 0.302 181 A C -0.270 177.298 177.584 -0.026 0.000 1.079 181 A CA -0.787 51.094 52.037 -0.261 0.000 0.731 181 A CB 1.891 20.825 19.000 -0.110 0.000 1.299 181 A HN 0.784 nan 8.150 nan 0.000 0.413 182 T N 1.435 115.967 114.554 -0.037 0.000 2.791 182 T HA 0.485 4.835 4.350 -0.000 0.000 0.288 182 T C -0.792 173.989 174.700 0.135 0.000 0.999 182 T CA -0.156 62.045 62.100 0.169 0.000 0.952 182 T CB 0.812 69.883 68.868 0.339 0.000 0.938 182 T HN 0.472 nan 8.240 nan 0.000 0.444 183 V N 6.694 126.686 119.914 0.129 0.000 2.364 183 V HA 0.534 4.654 4.120 -0.000 0.000 0.272 183 V C 0.360 176.533 176.094 0.131 0.000 1.036 183 V CA -0.609 61.771 62.300 0.132 0.000 0.880 183 V CB 0.299 32.197 31.823 0.125 0.000 0.991 183 V HN 0.787 nan 8.190 nan 0.000 0.460 184 I N 0.867 121.520 120.570 0.138 0.000 3.170 184 I HA 0.681 4.851 4.170 -0.000 0.000 0.312 184 I C -0.234 175.951 176.117 0.112 0.000 1.085 184 I CA -0.879 60.489 61.300 0.114 0.000 0.999 184 I CB 1.889 39.944 38.000 0.092 0.000 1.233 184 I HN 0.469 nan 8.210 nan 0.000 0.467 185 D N 2.016 122.470 120.400 0.089 0.000 2.304 185 D HA 0.260 4.900 4.640 -0.000 0.000 0.247 185 D C -1.898 174.454 176.300 0.087 0.000 1.089 185 D CA -1.682 52.365 54.000 0.079 0.000 0.910 185 D CB 2.141 42.976 40.800 0.059 0.000 1.199 185 D HN 0.305 nan 8.370 nan 0.000 0.426 186 P HA -0.131 nan 4.420 nan 0.000 0.216 186 P C 0.652 178.002 177.300 0.084 0.000 1.150 186 P CA 1.446 64.606 63.100 0.099 0.000 0.843 186 P CB 0.208 31.954 31.700 0.077 0.000 0.787 187 A N -1.015 121.842 122.820 0.060 0.000 1.943 187 A HA -0.048 4.272 4.320 -0.000 0.000 0.213 187 A C 1.345 178.953 177.584 0.040 0.000 1.181 187 A CA 0.399 52.468 52.037 0.052 0.000 0.653 187 A CB -1.108 17.921 19.000 0.048 0.000 0.833 187 A HN 0.044 nan 8.150 nan 0.000 0.451 188 D N 1.066 121.488 120.400 0.036 0.000 2.426 188 D HA 0.099 4.739 4.640 -0.000 0.000 0.271 188 D C 1.076 177.375 176.300 -0.002 0.000 1.376 188 D CA 0.214 54.226 54.000 0.021 0.000 1.149 188 D CB 0.343 41.159 40.800 0.027 0.000 1.118 188 D HN 0.079 nan 8.370 nan 0.000 0.529 189 V N 3.424 123.333 119.914 -0.009 0.000 2.591 189 V HA -0.066 4.054 4.120 -0.000 0.000 0.249 189 V C 2.522 178.589 176.094 -0.046 0.000 1.053 189 V CA 1.600 63.876 62.300 -0.039 0.000 1.068 189 V CB -0.405 31.403 31.823 -0.024 0.000 0.689 189 V HN 0.599 nan 8.190 nan 0.000 0.462 190 G N 0.181 108.967 108.800 -0.023 0.000 2.418 190 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 190 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 190 G C 1.777 176.663 174.900 -0.023 0.000 1.158 190 G CA 1.061 46.149 45.100 -0.020 0.000 0.771 190 G HN 0.585 nan 8.290 nan 0.000 0.545 191 A N 0.424 123.234 122.820 -0.016 0.000 1.908 191 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 191 A C 2.368 179.934 177.584 -0.031 0.000 1.181 191 A CA 1.743 53.776 52.037 -0.008 0.000 0.627 191 A CB -0.447 18.560 19.000 0.012 0.000 0.818 191 A HN 0.457 nan 8.150 nan 0.000 0.445 192 L N -0.140 121.036 121.223 -0.080 0.000 2.017 192 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 192 L C 2.318 179.119 176.870 -0.115 0.000 1.073 192 L CA 2.685 57.429 54.840 -0.159 0.000 0.745 192 L CB -0.561 41.314 42.059 -0.307 0.000 0.894 192 L HN 0.590 nan 8.230 nan 0.000 0.432 193 E N -0.864 119.285 120.200 -0.086 0.000 2.077 193 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 193 E C 2.172 178.751 176.600 -0.034 0.000 0.989 193 E CA 1.502 57.867 56.400 -0.057 0.000 0.800 193 E CB -0.224 29.451 29.700 -0.042 0.000 0.746 193 E HN 0.442 nan 8.360 nan 0.000 0.452 194 L N 0.889 122.096 121.223 -0.026 0.000 1.976 194 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 194 L C 2.313 179.178 176.870 -0.009 0.000 1.071 194 L CA 2.391 57.223 54.840 -0.013 0.000 0.746 194 L CB -0.929 41.126 42.059 -0.006 0.000 0.890 194 L HN 0.161 nan 8.230 nan 0.000 0.432 195 A N -0.820 122.000 122.820 -0.000 0.000 2.024 195 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 195 A C 2.137 179.734 177.584 0.021 0.000 1.164 195 A CA 1.689 53.739 52.037 0.022 0.000 0.643 195 A CB -0.874 18.166 19.000 0.066 0.000 0.806 195 A HN 0.462 nan 8.150 nan 0.000 0.451 196 L N -0.066 121.157 121.223 0.000 0.000 2.275 196 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 196 L C 1.762 178.635 176.870 0.005 0.000 1.119 196 L CA 1.454 56.296 54.840 0.004 0.000 0.790 196 L CB -1.163 40.882 42.059 -0.023 0.000 0.919 196 L HN 0.444 nan 8.230 nan 0.000 0.443 197 N N -1.405 117.292 118.700 -0.004 0.000 2.439 197 N HA -0.030 4.710 4.740 -0.000 0.000 0.176 197 N C 1.552 177.054 175.510 -0.013 0.000 1.029 197 N CA 0.285 53.332 53.050 -0.006 0.000 0.886 197 N CB 0.367 38.850 38.487 -0.007 0.000 1.057 197 N HN 0.453 nan 8.380 nan 0.000 0.437 198 Q N 1.201 120.988 119.800 -0.021 0.000 1.889 198 Q HA -0.058 4.282 4.340 -0.000 0.000 0.211 198 Q C 0.251 176.217 176.000 -0.058 0.000 0.988 198 Q CA 1.158 56.939 55.803 -0.037 0.000 0.861 198 Q CB -0.226 28.487 28.738 -0.042 0.000 0.922 198 Q HN 0.099 nan 8.270 nan 0.000 0.425 199 K N 1.060 121.399 120.400 -0.102 0.000 2.098 199 K HA 0.190 4.510 4.320 -0.000 0.000 0.244 199 K C -0.196 176.371 176.600 -0.056 0.000 1.014 199 K CA -0.391 55.806 56.287 -0.151 0.000 0.917 199 K CB 0.617 32.854 32.500 -0.437 0.000 1.072 199 K HN -0.097 nan 8.250 nan 0.000 0.477 200 K N 2.042 122.429 120.400 -0.022 0.000 2.206 200 K HA 0.134 4.454 4.320 -0.000 0.000 0.268 200 K C -0.921 175.745 176.600 0.110 0.000 1.111 200 K CA -0.297 56.014 56.287 0.041 0.000 0.955 200 K CB 0.167 32.689 32.500 0.037 0.000 1.406 200 K HN 0.349 nan 8.250 nan 0.000 0.427 201 V N 4.329 124.327 119.914 0.141 0.000 2.599 201 V HA -0.080 4.040 4.120 -0.000 0.000 0.300 201 V C 1.208 177.393 176.094 0.152 0.000 1.034 201 V CA 0.409 62.830 62.300 0.202 0.000 1.115 201 V CB 0.694 32.627 31.823 0.183 0.000 0.934 201 V HN 0.781 nan 8.190 nan 0.000 0.485 202 N N 2.780 121.570 118.700 0.150 0.000 2.387 202 N HA 0.337 5.077 4.740 -0.000 0.000 0.176 202 N C -0.061 175.526 175.510 0.128 0.000 1.022 202 N CA 0.222 53.343 53.050 0.119 0.000 0.883 202 N CB 0.461 39.008 38.487 0.098 0.000 1.019 202 N HN 0.649 nan 8.380 nan 0.000 0.435 203 L N -1.175 120.137 121.223 0.148 0.000 2.591 203 L HA 0.419 4.759 4.340 -0.000 0.000 0.257 203 L C -2.067 174.955 176.870 0.253 0.000 0.935 203 L CA -0.892 54.057 54.840 0.181 0.000 0.873 203 L CB 1.299 43.444 42.059 0.145 0.000 1.397 203 L HN -0.159 nan 8.230 nan 0.000 0.414 204 F N 5.066 125.077 119.950 0.102 0.000 2.388 204 F HA 0.603 5.130 4.527 -0.000 0.000 0.358 204 F C -1.487 174.398 175.800 0.141 0.000 1.122 204 F CA -1.133 56.925 58.000 0.097 0.000 1.056 204 F CB 1.136 40.164 39.000 0.046 0.000 1.155 204 F HN 0.416 nan 8.300 nan 0.000 0.461 205 F N 5.852 125.548 119.950 -0.424 0.000 2.469 205 F HA 0.682 5.209 4.527 -0.000 0.000 0.332 205 F C -0.566 174.868 175.800 -0.611 0.000 1.103 205 F CA -0.068 57.673 58.000 -0.432 0.000 0.979 205 F CB 1.588 40.491 39.000 -0.162 0.000 1.137 205 F HN 0.608 nan 8.300 nan 0.000 0.463 206 T N 4.615 118.328 114.554 -1.403 0.000 2.831 206 T HA 0.302 4.652 4.350 -0.000 0.000 0.333 206 T C -1.850 172.357 174.700 -0.822 0.000 1.684 206 T CA -0.821 60.690 62.100 -0.981 0.000 1.049 206 T CB 1.263 69.709 68.868 -0.703 0.000 1.518 206 T HN 0.786 nan 8.240 nan 0.000 0.491 207 E N 1.013 120.942 120.200 -0.452 0.000 2.222 207 E HA 0.700 5.050 4.350 -0.000 0.000 0.267 207 E C -1.007 175.519 176.600 -0.122 0.000 0.963 207 E CA -1.025 55.226 56.400 -0.247 0.000 0.837 207 E CB 1.964 31.624 29.700 -0.068 0.000 1.183 207 E HN 0.486 nan 8.360 nan 0.000 0.403 208 S N 1.965 117.627 115.700 -0.063 0.000 2.599 208 S HA 0.335 4.805 4.470 -0.000 0.000 0.269 208 S C -2.852 171.754 174.600 0.011 0.000 1.135 208 S CA -1.048 57.136 58.200 -0.027 0.000 1.027 208 S CB 1.108 64.284 63.200 -0.041 0.000 1.129 208 S HN 0.314 nan 8.310 nan 0.000 0.458 209 P HA 0.231 nan 4.420 nan 0.000 0.270 209 P C -0.078 177.176 177.300 -0.076 0.000 1.227 209 P CA -0.059 63.016 63.100 -0.043 0.000 0.788 209 P CB 0.461 32.093 31.700 -0.114 0.000 0.926 210 T N 0.356 114.828 114.554 -0.137 0.000 2.912 210 T HA 0.349 4.699 4.350 -0.000 0.000 0.280 210 T C -0.215 174.279 174.700 -0.344 0.000 0.989 210 T CA -0.351 61.679 62.100 -0.115 0.000 0.995 210 T CB 0.082 68.942 68.868 -0.014 0.000 1.077 210 T HN 0.374 nan 8.240 nan 0.000 0.531 211 N N 0.977 119.590 118.700 -0.144 0.000 2.342 211 N HA 0.487 5.227 4.740 -0.000 0.000 0.293 211 N C -2.183 173.221 175.510 -0.176 0.000 1.026 211 N CA -1.902 51.044 53.050 -0.173 0.000 0.857 211 N CB 1.982 40.646 38.487 0.294 0.000 1.256 211 N HN 0.183 nan 8.380 nan 0.000 0.484 212 P HA 0.218 nan 4.420 nan 0.000 0.275 212 P C -0.186 176.716 177.300 -0.663 0.000 1.310 212 P CA 0.108 62.874 63.100 -0.556 0.000 0.904 212 P CB 0.086 31.450 31.700 -0.560 0.000 1.381 213 F N 0.218 120.009 119.950 -0.266 0.000 2.797 213 F HA 0.260 4.787 4.527 -0.000 0.000 0.302 213 F C 1.192 176.964 175.800 -0.048 0.000 1.130 213 F CA -0.309 57.516 58.000 -0.291 0.000 1.387 213 F CB -0.914 37.864 39.000 -0.370 0.000 1.107 213 F HN -0.306 nan 8.300 nan 0.000 0.577 214 L N 0.353 121.536 121.223 -0.067 0.000 3.739 214 L HA -0.297 4.043 4.340 -0.000 0.000 0.442 214 L C 0.226 177.185 176.870 0.149 0.000 1.241 214 L CA 0.103 54.889 54.840 -0.089 0.000 0.819 214 L CB -1.461 40.545 42.059 -0.089 0.000 1.679 214 L HN 0.106 nan 8.230 nan 0.000 0.889 215 R N -0.106 120.486 120.500 0.153 0.000 2.438 215 R HA 0.422 4.762 4.340 -0.000 0.000 0.287 215 R C 0.046 176.419 176.300 0.121 0.000 1.077 215 R CA -0.212 56.007 56.100 0.200 0.000 1.034 215 R CB 0.894 31.263 30.300 0.116 0.000 0.993 215 R HN 0.260 nan 8.270 nan 0.000 0.459 216 C N 1.946 121.338 119.300 0.152 0.000 2.397 216 C HA 0.607 5.067 4.460 -0.000 0.000 0.343 216 C C 0.355 175.371 174.990 0.044 0.000 1.188 216 C CA -0.786 58.269 59.018 0.062 0.000 1.992 216 C CB 1.615 29.377 27.740 0.036 0.000 2.358 216 C HN 0.457 nan 8.230 nan 0.000 0.518 217 V N 1.720 121.650 119.914 0.027 0.000 2.495 217 V HA 0.255 4.375 4.120 -0.000 0.000 0.298 217 V C -0.069 176.038 176.094 0.023 0.000 1.031 217 V CA -0.165 62.161 62.300 0.044 0.000 0.871 217 V CB 1.695 33.569 31.823 0.085 0.000 0.988 217 V HN 0.893 nan 8.190 nan 0.000 0.432 218 D N 4.109 124.519 120.400 0.017 0.000 2.429 218 D HA 0.098 4.738 4.640 -0.000 0.000 0.253 218 D C 1.189 177.500 176.300 0.018 0.000 1.294 218 D CA 0.317 54.319 54.000 0.003 0.000 1.063 218 D CB 0.436 41.239 40.800 0.005 0.000 1.096 218 D HN 0.498 nan 8.370 nan 0.000 0.516 219 I N 2.212 122.790 120.570 0.014 0.000 2.118 219 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 219 I C 2.403 178.524 176.117 0.006 0.000 1.070 219 I CA 1.079 62.389 61.300 0.017 0.000 1.327 219 I CB -0.148 37.854 38.000 0.003 0.000 1.034 219 I HN 0.449 nan 8.210 nan 0.000 0.405 220 E N 0.703 120.904 120.200 0.002 0.000 2.070 220 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 220 E C 2.179 178.775 176.600 -0.008 0.000 1.004 220 E CA 1.739 58.139 56.400 0.001 0.000 0.805 220 E CB -0.080 29.624 29.700 0.006 0.000 0.744 220 E HN 0.313 nan 8.360 nan 0.000 0.451 221 L N 0.401 121.621 121.223 -0.005 0.000 1.973 221 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 221 L C 2.411 179.259 176.870 -0.037 0.000 1.073 221 L CA 1.431 56.264 54.840 -0.013 0.000 0.746 221 L CB -0.884 41.173 42.059 -0.003 0.000 0.891 221 L HN -0.008 nan 8.230 nan 0.000 0.433 222 V N -0.268 119.627 119.914 -0.031 0.000 2.317 222 V HA -0.361 3.759 4.120 -0.000 0.000 0.251 222 V C 2.649 178.690 176.094 -0.090 0.000 1.065 222 V CA 2.074 64.339 62.300 -0.058 0.000 1.049 222 V CB -0.692 31.159 31.823 0.046 0.000 0.651 222 V HN 0.610 nan 8.190 nan 0.000 0.450 223 S N -1.067 114.572 115.700 -0.101 0.000 2.356 223 S HA -0.251 4.219 4.470 -0.000 0.000 0.223 223 S C 1.969 176.355 174.600 -0.357 0.000 1.032 223 S CA 1.808 59.835 58.200 -0.288 0.000 1.005 223 S CB -0.285 62.781 63.200 -0.224 0.000 0.867 223 S HN 0.555 nan 8.310 nan 0.000 0.449 224 K N 1.062 121.379 120.400 -0.138 0.000 2.001 224 K HA -0.063 4.257 4.320 -0.000 0.000 0.214 224 K C 2.015 178.595 176.600 -0.034 0.000 1.050 224 K CA 1.309 57.573 56.287 -0.040 0.000 0.934 224 K CB -0.433 32.064 32.500 -0.004 0.000 0.718 224 K HN 0.249 nan 8.250 nan 0.000 0.443 225 L N 0.319 121.508 121.223 -0.057 0.000 2.013 225 L HA -0.335 4.005 4.340 -0.000 0.000 0.212 225 L C 2.662 179.507 176.870 -0.042 0.000 1.073 225 L CA 1.383 56.193 54.840 -0.051 0.000 0.753 225 L CB -0.856 41.153 42.059 -0.084 0.000 0.890 225 L HN 0.410 nan 8.230 nan 0.000 0.432 226 C N -1.112 118.140 119.300 -0.080 0.000 2.453 226 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 226 C C 2.600 177.640 174.990 0.083 0.000 1.262 226 C CA 0.507 59.508 59.018 -0.027 0.000 1.718 226 C CB -1.293 26.423 27.740 -0.041 0.000 2.031 226 C HN 0.508 nan 8.230 nan 0.000 0.480 227 H N -0.058 119.035 119.070 0.037 0.000 2.456 227 H HA -0.133 4.423 4.556 -0.000 0.000 0.296 227 H C 2.278 177.621 175.328 0.026 0.000 1.079 227 H CA 1.006 57.075 56.048 0.035 0.000 1.322 227 H CB 0.033 29.815 29.762 0.033 0.000 1.388 227 H HN 0.600 nan 8.280 nan 0.000 0.538 228 E N 0.784 121.065 120.200 0.135 0.000 2.072 228 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 228 E C 1.324 177.961 176.600 0.062 0.000 0.985 228 E CA 0.756 57.202 56.400 0.077 0.000 0.801 228 E CB 0.325 30.051 29.700 0.045 0.000 0.750 228 E HN 0.248 nan 8.360 nan 0.000 0.452 229 K N -0.862 119.575 120.400 0.061 0.000 2.417 229 K HA 0.103 4.423 4.320 -0.000 0.000 0.196 229 K C 0.826 177.466 176.600 0.067 0.000 1.023 229 K CA 0.701 57.019 56.287 0.052 0.000 1.122 229 K CB 1.199 33.722 32.500 0.038 0.000 0.850 229 K HN 0.286 nan 8.250 nan 0.000 0.521 230 G N 1.261 110.114 108.800 0.089 0.000 2.159 230 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 230 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 230 G C 0.325 175.294 174.900 0.116 0.000 0.977 230 G CA 0.305 45.460 45.100 0.091 0.000 0.652 230 G HN 0.517 nan 8.290 nan 0.000 0.531 231 A N -0.360 122.543 122.820 0.139 0.000 2.304 231 A HA 0.798 5.118 4.320 -0.000 0.000 0.271 231 A C 0.502 178.213 177.584 0.211 0.000 1.091 231 A CA -0.194 51.935 52.037 0.154 0.000 0.812 231 A CB 0.642 19.726 19.000 0.139 0.000 1.056 231 A HN 0.759 nan 8.150 nan 0.000 0.489 232 L N 1.074 122.414 121.223 0.195 0.000 2.334 232 L HA 0.528 4.868 4.340 -0.000 0.000 0.275 232 L C -0.837 176.161 176.870 0.212 0.000 1.036 232 L CA -0.774 54.191 54.840 0.210 0.000 0.807 232 L CB 1.824 43.976 42.059 0.155 0.000 1.231 232 L HN 0.430 nan 8.230 nan 0.000 0.438 233 V N 1.557 121.590 119.914 0.199 0.000 2.448 233 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 233 V C -0.583 175.564 176.094 0.089 0.000 1.025 233 V CA -0.616 61.774 62.300 0.149 0.000 0.859 233 V CB 1.742 33.623 31.823 0.097 0.000 0.988 233 V HN 0.855 nan 8.190 nan 0.000 0.431 234 C N 7.574 126.889 119.300 0.025 0.000 2.346 234 C HA 0.710 5.170 4.460 -0.000 0.000 0.326 234 C C -0.710 174.158 174.990 -0.203 0.000 1.224 234 C CA -0.447 58.581 59.018 0.016 0.000 1.408 234 C CB -0.189 27.672 27.740 0.202 0.000 2.089 234 C HN 0.735 nan 8.230 nan 0.000 0.456 235 I N 4.852 125.314 120.570 -0.179 0.000 2.460 235 I HA 0.370 4.540 4.170 -0.000 0.000 0.298 235 I C -0.054 175.904 176.117 -0.264 0.000 0.989 235 I CA 0.081 61.213 61.300 -0.281 0.000 1.173 235 I CB 1.662 39.563 38.000 -0.166 0.000 1.338 235 I HN 0.661 nan 8.210 nan 0.000 0.456 236 D N 4.370 124.567 120.400 -0.339 0.000 2.499 236 D HA 0.296 4.936 4.640 -0.000 0.000 0.225 236 D C 0.943 177.105 176.300 -0.230 0.000 1.124 236 D CA -0.303 53.548 54.000 -0.249 0.000 0.938 236 D CB 0.849 41.529 40.800 -0.199 0.000 1.014 236 D HN 0.740 nan 8.370 nan 0.000 0.517 237 G N 2.344 110.909 108.800 -0.392 0.000 3.332 237 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.242 237 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.242 237 G C 1.317 176.012 174.900 -0.342 0.000 1.276 237 G CA 0.017 44.902 45.100 -0.359 0.000 0.988 237 G HN 0.418 nan 8.290 nan 0.000 0.517 238 T N 1.033 115.457 114.554 -0.216 0.000 2.607 238 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 238 T C 1.892 176.717 174.700 0.208 0.000 1.049 238 T CA 1.307 63.405 62.100 -0.004 0.000 1.162 238 T CB -0.333 68.492 68.868 -0.072 0.000 0.863 238 T HN 0.315 nan 8.240 nan 0.000 0.424 239 F N 1.340 121.444 119.950 0.257 0.000 2.216 239 F HA 0.029 4.556 4.527 -0.000 0.000 0.300 239 F C 2.549 178.399 175.800 0.082 0.000 1.085 239 F CA 0.796 58.971 58.000 0.292 0.000 1.326 239 F CB -0.665 38.411 39.000 0.125 0.000 1.027 239 F HN 0.153 nan 8.300 nan 0.000 0.497 240 A N -1.338 121.593 122.820 0.184 0.000 1.854 240 A HA 0.100 4.420 4.320 -0.000 0.000 0.214 240 A C 0.906 178.464 177.584 -0.043 0.000 1.192 240 A CA 1.473 53.531 52.037 0.035 0.000 0.611 240 A CB -0.647 18.367 19.000 0.023 0.000 0.832 240 A HN 0.254 nan 8.150 nan 0.000 0.442 241 T N -1.472 113.136 114.554 0.090 0.000 0.541 241 T HA -0.068 4.282 4.350 -0.000 0.000 0.774 241 T C -2.515 172.253 174.700 0.114 0.000 0.992 241 T CA 0.193 62.358 62.100 0.107 0.000 4.077 241 T CB -0.378 68.398 68.868 -0.154 0.000 2.303 241 T HN 0.248 nan 8.240 nan 0.000 0.398 242 P HA 0.060 nan 4.420 nan 0.000 0.236 242 P C 1.324 178.609 177.300 -0.026 0.000 1.172 242 P CA 0.759 63.862 63.100 0.004 0.000 0.759 242 P CB 0.069 31.699 31.700 -0.118 0.000 0.843 243 L N -1.057 120.142 121.223 -0.040 0.000 2.253 243 L HA 0.100 4.440 4.340 -0.000 0.000 0.205 243 L C 2.015 178.844 176.870 -0.067 0.000 1.078 243 L CA 0.704 55.515 54.840 -0.048 0.000 0.805 243 L CB -0.561 41.473 42.059 -0.042 0.000 0.963 243 L HN -0.078 nan 8.230 nan 0.000 0.459 244 N N 0.083 118.731 118.700 -0.087 0.000 2.416 244 N HA -0.036 4.704 4.740 -0.000 0.000 0.177 244 N C 0.308 175.752 175.510 -0.110 0.000 1.036 244 N CA 0.370 53.343 53.050 -0.128 0.000 0.901 244 N CB 0.365 38.754 38.487 -0.162 0.000 0.976 244 N HN 0.454 nan 8.380 nan 0.000 0.444 245 Q N -0.725 119.039 119.800 -0.059 0.000 2.426 245 Q HA 0.234 4.574 4.340 -0.000 0.000 0.278 245 Q C -1.710 174.285 176.000 -0.009 0.000 1.007 245 Q CA -0.814 54.964 55.803 -0.042 0.000 0.850 245 Q CB 1.337 30.050 28.738 -0.043 0.000 1.427 245 Q HN -0.251 nan 8.270 nan 0.000 0.391 246 K N 2.048 122.442 120.400 -0.009 0.000 2.533 246 K HA 0.360 4.680 4.320 -0.000 0.000 0.207 246 K C 0.474 177.081 176.600 0.011 0.000 1.052 246 K CA 0.268 56.559 56.287 0.006 0.000 1.030 246 K CB 1.290 33.789 32.500 -0.001 0.000 1.522 246 K HN 0.726 nan 8.250 nan 0.000 0.543 247 A N 2.175 125.005 122.820 0.016 0.000 1.958 247 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 247 A C 1.963 179.560 177.584 0.022 0.000 1.178 247 A CA 1.378 53.421 52.037 0.009 0.000 0.642 247 A CB -0.393 18.605 19.000 -0.004 0.000 0.816 247 A HN 0.586 nan 8.150 nan 0.000 0.453 248 L N -1.324 119.917 121.223 0.031 0.000 2.131 248 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 248 L C 3.007 179.898 176.870 0.036 0.000 1.092 248 L CA 1.060 55.923 54.840 0.038 0.000 0.759 248 L CB -0.452 41.628 42.059 0.035 0.000 0.903 248 L HN 0.492 nan 8.230 nan 0.000 0.435 249 A N -0.425 122.410 122.820 0.025 0.000 2.016 249 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 249 A C 2.066 179.665 177.584 0.024 0.000 1.162 249 A CA 0.687 52.737 52.037 0.021 0.000 0.662 249 A CB -0.334 18.673 19.000 0.011 0.000 0.812 249 A HN 0.371 nan 8.150 nan 0.000 0.450 250 L N -1.577 119.659 121.223 0.022 0.000 2.552 250 L HA 0.113 4.453 4.340 -0.000 0.000 0.227 250 L C 1.795 178.685 176.870 0.032 0.000 1.146 250 L CA 0.821 55.673 54.840 0.020 0.000 0.858 250 L CB -0.187 41.877 42.059 0.008 0.000 0.969 250 L HN 0.607 nan 8.230 nan 0.000 0.451 251 G N -0.881 107.951 108.800 0.054 0.000 2.480 251 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.193 251 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.193 251 G C 0.491 175.468 174.900 0.129 0.000 1.004 251 G CA -0.193 44.964 45.100 0.095 0.000 0.696 251 G HN 0.399 nan 8.290 nan 0.000 0.478 252 A N 0.725 123.588 122.820 0.072 0.000 2.555 252 A HA 0.439 4.759 4.320 -0.000 0.000 0.233 252 A C 1.224 178.883 177.584 0.125 0.000 1.060 252 A CA 1.279 53.362 52.037 0.077 0.000 0.759 252 A CB 0.199 19.220 19.000 0.034 0.000 0.995 252 A HN 0.266 nan 8.150 nan 0.000 0.506 253 D N 0.290 120.781 120.400 0.152 0.000 2.162 253 D HA 0.128 4.768 4.640 -0.000 0.000 0.205 253 D C 0.161 176.512 176.300 0.085 0.000 0.964 253 D CA 1.245 55.327 54.000 0.137 0.000 0.847 253 D CB 0.032 40.930 40.800 0.164 0.000 0.988 253 D HN 0.474 nan 8.370 nan 0.000 0.480 254 L N 0.290 121.559 121.223 0.077 0.000 2.388 254 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 254 L C -0.788 176.109 176.870 0.044 0.000 0.998 254 L CA -0.887 53.989 54.840 0.060 0.000 0.817 254 L CB 3.338 45.437 42.059 0.067 0.000 1.338 254 L HN -0.302 nan 8.230 nan 0.000 0.414 255 V N 4.160 124.103 119.914 0.047 0.000 2.577 255 V HA 0.707 4.827 4.120 -0.000 0.000 0.303 255 V C -1.237 174.898 176.094 0.069 0.000 1.042 255 V CA -0.475 61.845 62.300 0.033 0.000 0.872 255 V CB 1.898 33.760 31.823 0.064 0.000 0.998 255 V HN 0.622 nan 8.190 nan 0.000 0.423 256 L N 5.316 126.546 121.223 0.012 0.000 2.354 256 L HA 0.801 5.141 4.340 -0.000 0.000 0.269 256 L C -0.497 176.335 176.870 -0.063 0.000 1.005 256 L CA 0.033 54.903 54.840 0.050 0.000 0.819 256 L CB 2.108 44.204 42.059 0.062 0.000 1.311 256 L HN 0.707 nan 8.230 nan 0.000 0.423 257 H N 0.746 119.805 119.070 -0.017 0.000 2.927 257 H HA 0.535 5.091 4.556 -0.000 0.000 0.316 257 H C -0.969 174.320 175.328 -0.064 0.000 1.403 257 H CA -0.883 55.148 56.048 -0.028 0.000 1.288 257 H CB 2.227 31.977 29.762 -0.020 0.000 1.944 257 H HN 0.681 nan 8.280 nan 0.000 0.629 258 S N 0.209 115.942 115.700 0.054 0.000 2.399 258 S HA 0.353 4.823 4.470 -0.000 0.000 0.215 258 S C 0.856 175.412 174.600 -0.073 0.000 1.456 258 S CA -0.126 58.029 58.200 -0.075 0.000 1.199 258 S CB 0.014 63.095 63.200 -0.199 0.000 1.063 258 S HN 0.721 nan 8.310 nan 0.000 0.476 259 A N 3.001 125.793 122.820 -0.047 0.000 2.148 259 A HA -0.079 4.241 4.320 -0.000 0.000 0.222 259 A C 1.990 179.514 177.584 -0.100 0.000 1.161 259 A CA 2.305 54.308 52.037 -0.056 0.000 0.662 259 A CB -1.078 17.887 19.000 -0.058 0.000 0.799 259 A HN 0.729 nan 8.150 nan 0.000 0.466 260 T N -0.200 114.265 114.554 -0.150 0.000 2.929 260 T HA -0.102 4.248 4.350 -0.000 0.000 0.271 260 T C 1.688 176.218 174.700 -0.284 0.000 1.085 260 T CA 1.484 63.466 62.100 -0.197 0.000 1.125 260 T CB -0.031 68.703 68.868 -0.224 0.000 0.874 260 T HN 0.513 nan 8.240 nan 0.000 0.494 261 K N 0.464 120.658 120.400 -0.343 0.000 2.564 261 K HA 0.263 4.583 4.320 -0.000 0.000 0.204 261 K C 1.777 178.152 176.600 -0.375 0.000 1.073 261 K CA 0.468 56.433 56.287 -0.536 0.000 1.137 261 K CB -0.893 31.149 32.500 -0.764 0.000 1.490 261 K HN 0.216 nan 8.250 nan 0.000 0.466 262 F N 1.847 121.741 119.950 -0.092 0.000 2.219 262 F HA 0.083 4.610 4.527 -0.000 0.000 0.294 262 F C 2.445 178.232 175.800 -0.023 0.000 1.086 262 F CA 0.616 58.608 58.000 -0.012 0.000 1.330 262 F CB -0.624 38.408 39.000 0.053 0.000 1.047 262 F HN -0.020 nan 8.300 nan 0.000 0.495 263 L N -0.479 120.829 121.223 0.142 0.000 2.012 263 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 263 L C 2.659 179.547 176.870 0.030 0.000 1.073 263 L CA 1.706 56.575 54.840 0.047 0.000 0.748 263 L CB -1.350 40.697 42.059 -0.019 0.000 0.891 263 L HN 0.288 nan 8.230 nan 0.000 0.431 264 G N -1.564 107.239 108.800 0.005 0.000 2.408 264 G HA2 0.006 3.966 3.960 -0.000 0.000 0.215 264 G HA3 0.006 3.966 3.960 -0.000 0.000 0.215 264 G C 1.358 176.325 174.900 0.112 0.000 1.156 264 G CA 0.619 45.731 45.100 0.021 0.000 0.793 264 G HN 0.546 nan 8.290 nan 0.000 0.535 265 G N -0.476 108.338 108.800 0.022 0.000 2.219 265 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.271 265 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.271 265 G C 0.737 175.521 174.900 -0.192 0.000 0.991 265 G CA 1.492 46.560 45.100 -0.052 0.000 0.685 265 G HN 0.681 nan 8.290 nan 0.000 0.531 266 H N -0.881 118.154 119.070 -0.060 0.000 2.923 266 H HA 0.266 4.822 4.556 -0.000 0.000 0.268 266 H C 1.111 176.399 175.328 -0.068 0.000 1.148 266 H CA -0.141 55.878 56.048 -0.048 0.000 1.146 266 H CB 0.446 30.183 29.762 -0.041 0.000 1.607 266 H HN 0.283 nan 8.280 nan 0.000 0.566 267 N N 2.186 120.875 118.700 -0.019 0.000 2.727 267 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 267 N C -0.768 174.707 175.510 -0.058 0.000 1.040 267 N CA 1.454 54.459 53.050 -0.075 0.000 0.712 267 N CB -1.060 37.371 38.487 -0.094 0.000 0.912 267 N HN 0.761 nan 8.380 nan 0.000 0.545 268 D N -2.525 117.850 120.400 -0.042 0.000 2.615 268 D HA 0.327 4.967 4.640 -0.000 0.000 0.274 268 D C -0.135 176.134 176.300 -0.052 0.000 1.512 268 D CA -0.226 53.746 54.000 -0.045 0.000 0.803 268 D CB -0.074 40.711 40.800 -0.025 0.000 1.182 268 D HN 0.095 nan 8.370 nan 0.000 0.473 269 V N 0.115 119.990 119.914 -0.064 0.000 3.108 269 V HA 0.373 4.493 4.120 -0.000 0.000 0.287 269 V C -1.928 174.117 176.094 -0.081 0.000 1.436 269 V CA -0.805 61.456 62.300 -0.064 0.000 1.001 269 V CB 2.047 33.838 31.823 -0.054 0.000 1.141 269 V HN 0.153 nan 8.190 nan 0.000 0.443 270 L N 4.915 126.092 121.223 -0.076 0.000 2.331 270 L HA 1.027 5.367 4.340 -0.000 0.000 0.275 270 L C 0.057 176.883 176.870 -0.074 0.000 1.022 270 L CA -0.314 54.474 54.840 -0.087 0.000 0.812 270 L CB 1.651 43.661 42.059 -0.081 0.000 1.257 270 L HN 1.014 nan 8.230 nan 0.000 0.435 271 A N 1.185 123.957 122.820 -0.081 0.000 2.590 271 A HA 0.690 5.010 4.320 -0.000 0.000 0.294 271 A C -0.759 176.783 177.584 -0.071 0.000 1.046 271 A CA -0.165 51.831 52.037 -0.067 0.000 0.684 271 A CB 1.363 20.327 19.000 -0.061 0.000 1.279 271 A HN 0.768 nan 8.150 nan 0.000 0.415 272 G N -0.749 108.012 108.800 -0.065 0.000 2.417 272 G HA2 0.575 4.535 3.960 -0.000 0.000 0.334 272 G HA3 0.575 4.535 3.960 -0.000 0.000 0.334 272 G C -0.938 173.932 174.900 -0.051 0.000 1.150 272 G CA -0.449 44.612 45.100 -0.064 0.000 0.923 272 G HN 1.317 nan 8.290 nan 0.000 0.485 273 C N 1.579 120.867 119.300 -0.020 0.000 2.481 273 C HA 0.715 5.175 4.460 -0.000 0.000 0.324 273 C C -0.641 174.365 174.990 0.027 0.000 1.170 273 C CA -0.585 58.435 59.018 0.003 0.000 1.361 273 C CB -0.162 27.603 27.740 0.042 0.000 1.977 273 C HN 0.578 nan 8.230 nan 0.000 0.459 274 I N 4.966 125.537 120.570 0.001 0.000 2.529 274 I HA 0.344 4.514 4.170 -0.000 0.000 0.284 274 I C -0.352 175.773 176.117 0.012 0.000 1.088 274 I CA 0.182 61.489 61.300 0.013 0.000 1.062 274 I CB 1.864 39.852 38.000 -0.020 0.000 1.218 274 I HN 0.582 nan 8.210 nan 0.000 0.442 275 S N 3.577 119.300 115.700 0.038 0.000 2.536 275 S HA 0.998 5.468 4.470 -0.000 0.000 0.298 275 S C 0.037 174.656 174.600 0.032 0.000 1.083 275 S CA -0.741 57.475 58.200 0.026 0.000 0.995 275 S CB 2.539 65.754 63.200 0.026 0.000 1.058 275 S HN 0.985 nan 8.310 nan 0.000 0.488 276 G N 1.133 109.948 108.800 0.024 0.000 2.323 276 G HA2 0.435 4.395 3.960 -0.000 0.000 0.291 276 G HA3 0.435 4.395 3.960 -0.000 0.000 0.291 276 G C -3.552 171.361 174.900 0.021 0.000 1.278 276 G CA -0.765 44.352 45.100 0.028 0.000 0.860 276 G HN 0.512 nan 8.290 nan 0.000 0.504 277 P HA 0.224 nan 4.420 nan 0.000 0.270 277 P C 1.015 178.323 177.300 0.013 0.000 1.223 277 P CA -0.375 62.734 63.100 0.015 0.000 0.785 277 P CB 1.393 33.101 31.700 0.013 0.000 0.923 278 L N 1.728 122.958 121.223 0.011 0.000 1.988 278 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 278 L C 2.722 179.596 176.870 0.007 0.000 1.071 278 L CA 1.838 56.684 54.840 0.010 0.000 0.744 278 L CB -0.619 41.447 42.059 0.011 0.000 0.893 278 L HN 0.416 nan 8.230 nan 0.000 0.433 279 K N -0.376 120.027 120.400 0.005 0.000 2.144 279 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 279 K C 1.940 178.543 176.600 0.005 0.000 1.047 279 K CA 1.815 58.104 56.287 0.004 0.000 0.927 279 K CB -0.155 32.346 32.500 0.002 0.000 0.716 279 K HN 0.364 nan 8.250 nan 0.000 0.454 280 L N -0.551 120.678 121.223 0.009 0.000 2.115 280 L HA -0.108 4.232 4.340 -0.000 0.000 0.200 280 L C 2.404 179.279 176.870 0.007 0.000 1.094 280 L CA 0.556 55.404 54.840 0.013 0.000 0.769 280 L CB -0.568 41.504 42.059 0.023 0.000 0.931 280 L HN 0.009 nan 8.230 nan 0.000 0.455 281 V N 0.200 120.118 119.914 0.006 0.000 2.370 281 V HA -0.339 3.781 4.120 -0.000 0.000 0.252 281 V C 2.832 178.918 176.094 -0.015 0.000 1.068 281 V CA 2.413 64.711 62.300 -0.003 0.000 1.061 281 V CB -0.199 31.623 31.823 -0.001 0.000 0.656 281 V HN 0.717 nan 8.190 nan 0.000 0.455 282 S N -1.314 114.381 115.700 -0.010 0.000 2.399 282 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 282 S C 1.902 176.482 174.600 -0.033 0.000 1.022 282 S CA 1.425 59.614 58.200 -0.019 0.000 0.983 282 S CB -0.485 62.711 63.200 -0.006 0.000 0.803 282 S HN 0.702 nan 8.310 nan 0.000 0.480 283 E N 1.326 121.515 120.200 -0.018 0.000 2.077 283 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 283 E C 2.041 178.630 176.600 -0.019 0.000 0.989 283 E CA 1.279 57.671 56.400 -0.014 0.000 0.800 283 E CB -0.365 29.336 29.700 0.001 0.000 0.746 283 E HN 0.690 nan 8.360 nan 0.000 0.452 284 I N 0.422 120.980 120.570 -0.019 0.000 2.286 284 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 284 I C 2.668 178.768 176.117 -0.029 0.000 1.104 284 I CA 0.882 62.172 61.300 -0.017 0.000 1.397 284 I CB -0.252 37.733 38.000 -0.025 0.000 1.072 284 I HN -0.016 nan 8.210 nan 0.000 0.417 285 R N 1.457 121.913 120.500 -0.073 0.000 2.127 285 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 285 R C 1.952 178.040 176.300 -0.352 0.000 1.134 285 R CA 1.742 57.751 56.100 -0.153 0.000 0.975 285 R CB -0.236 29.972 30.300 -0.154 0.000 0.865 285 R HN 0.291 nan 8.270 nan 0.000 0.447 286 N N 0.183 118.755 118.700 -0.213 0.000 2.142 286 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 286 N C 1.409 176.895 175.510 -0.040 0.000 1.023 286 N CA 1.123 54.076 53.050 -0.162 0.000 0.852 286 N CB -0.251 38.199 38.487 -0.062 0.000 0.998 286 N HN 0.212 nan 8.380 nan 0.000 0.424 287 L N 0.213 121.440 121.223 0.006 0.000 2.156 287 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 287 L C 2.108 179.042 176.870 0.107 0.000 1.095 287 L CA 1.585 56.459 54.840 0.058 0.000 0.770 287 L CB -0.737 41.354 42.059 0.055 0.000 0.914 287 L HN 0.238 nan 8.230 nan 0.000 0.439 288 H N -0.882 118.184 119.070 -0.007 0.000 2.319 288 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 288 H C 2.017 177.460 175.328 0.193 0.000 1.092 288 H CA 2.394 58.471 56.048 0.049 0.000 1.302 288 H CB -0.351 29.414 29.762 0.004 0.000 1.373 288 H HN 0.595 nan 8.280 nan 0.000 0.497 289 H N -1.159 117.938 119.070 0.046 0.000 2.518 289 H HA -0.046 4.510 4.556 -0.000 0.000 0.289 289 H C 1.877 177.288 175.328 0.137 0.000 1.051 289 H CA 0.833 56.948 56.048 0.111 0.000 1.280 289 H CB 0.329 30.193 29.762 0.169 0.000 1.380 289 H HN 0.383 nan 8.280 nan 0.000 0.566 290 I N -0.164 120.522 120.570 0.194 0.000 2.729 290 I HA -0.146 4.024 4.170 -0.000 0.000 0.256 290 I C 1.855 178.025 176.117 0.090 0.000 1.115 290 I CA 0.327 61.712 61.300 0.141 0.000 1.446 290 I CB 0.158 38.223 38.000 0.109 0.000 1.176 290 I HN 0.161 nan 8.210 nan 0.000 0.446 291 L N 1.015 122.282 121.223 0.073 0.000 2.191 291 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 291 L C 1.148 178.036 176.870 0.030 0.000 1.103 291 L CA 0.905 55.780 54.840 0.059 0.000 0.769 291 L CB -1.061 41.046 42.059 0.080 0.000 0.908 291 L HN 0.530 nan 8.230 nan 0.000 0.438 292 G N 0.554 109.340 108.800 -0.024 0.000 2.370 292 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.295 292 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.295 292 G C 0.453 175.332 174.900 -0.036 0.000 1.045 292 G CA 0.137 45.199 45.100 -0.063 0.000 1.199 292 G HN 0.532 nan 8.290 nan 0.000 0.513 293 G N -0.429 108.363 108.800 -0.014 0.000 4.291 293 G HA2 0.718 4.678 3.960 -0.000 0.000 0.304 293 G HA3 0.718 4.678 3.960 -0.000 0.000 0.304 293 G C 0.764 175.783 174.900 0.199 0.000 1.264 293 G CA 0.861 46.029 45.100 0.114 0.000 1.039 293 G HN 1.686 nan 8.290 nan 0.000 0.578 294 A N 0.183 123.046 122.820 0.072 0.000 2.555 294 A HA 0.437 4.757 4.320 -0.000 0.000 0.233 294 A C 0.006 177.623 177.584 0.056 0.000 1.060 294 A CA 0.008 52.098 52.037 0.088 0.000 0.759 294 A CB 0.551 19.531 19.000 -0.033 0.000 0.995 294 A HN 0.758 nan 8.150 nan 0.000 0.506 295 L N 2.508 123.762 121.223 0.051 0.000 2.289 295 L HA 0.281 4.621 4.340 -0.000 0.000 0.285 295 L C 0.494 177.350 176.870 -0.024 0.000 1.049 295 L CA -0.395 54.449 54.840 0.006 0.000 0.804 295 L CB 0.901 42.960 42.059 -0.000 0.000 1.195 295 L HN 0.823 nan 8.230 nan 0.000 0.428 296 N N 5.371 124.052 118.700 -0.032 0.000 2.497 296 N HA 0.105 4.845 4.740 -0.000 0.000 0.268 296 N C -1.922 173.567 175.510 -0.035 0.000 1.171 296 N CA -1.139 51.885 53.050 -0.043 0.000 0.948 296 N CB 1.635 40.097 38.487 -0.041 0.000 1.069 296 N HN 0.474 nan 8.380 nan 0.000 0.460 297 P HA -0.131 nan 4.420 nan 0.000 0.217 297 P C 0.793 178.097 177.300 0.005 0.000 1.148 297 P CA 1.157 64.241 63.100 -0.027 0.000 0.828 297 P CB 0.274 31.946 31.700 -0.048 0.000 0.783 298 N N -0.767 117.928 118.700 -0.007 0.000 2.166 298 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 298 N C 1.678 177.215 175.510 0.045 0.000 1.019 298 N CA 1.536 54.596 53.050 0.017 0.000 0.856 298 N CB -0.657 37.824 38.487 -0.010 0.000 0.993 298 N HN 0.080 nan 8.380 nan 0.000 0.426 299 A N 1.049 123.875 122.820 0.010 0.000 1.897 299 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 299 A C 2.378 179.962 177.584 -0.000 0.000 1.181 299 A CA 1.661 53.696 52.037 -0.004 0.000 0.620 299 A CB -0.785 18.202 19.000 -0.023 0.000 0.821 299 A HN 0.286 nan 8.150 nan 0.000 0.443 300 A N -1.458 121.367 122.820 0.008 0.000 1.948 300 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 300 A C 2.139 179.737 177.584 0.025 0.000 1.177 300 A CA 1.868 53.907 52.037 0.004 0.000 0.636 300 A CB -0.773 18.229 19.000 0.003 0.000 0.815 300 A HN 0.762 nan 8.150 nan 0.000 0.449 301 Y N 0.130 120.398 120.300 -0.053 0.000 2.220 301 Y HA -0.011 4.539 4.550 -0.000 0.000 0.291 301 Y C 1.911 177.775 175.900 -0.060 0.000 1.129 301 Y CA 1.366 59.435 58.100 -0.052 0.000 1.161 301 Y CB -0.255 38.176 38.460 -0.049 0.000 0.997 301 Y HN 0.194 nan 8.280 nan 0.000 0.522 302 L N -0.293 120.891 121.223 -0.065 0.000 2.187 302 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 302 L C 2.153 178.908 176.870 -0.192 0.000 1.100 302 L CA 1.401 56.152 54.840 -0.147 0.000 0.765 302 L CB -0.446 41.578 42.059 -0.057 0.000 0.904 302 L HN 0.339 nan 8.230 nan 0.000 0.437 303 I N -0.736 119.746 120.570 -0.147 0.000 2.339 303 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 303 I C 2.352 178.374 176.117 -0.158 0.000 1.096 303 I CA 0.833 62.061 61.300 -0.119 0.000 1.408 303 I CB -0.059 37.891 38.000 -0.082 0.000 1.092 303 I HN 0.081 nan 8.210 nan 0.000 0.423 304 I N 0.559 121.012 120.570 -0.195 0.000 2.194 304 I HA -0.364 3.805 4.170 -0.000 0.000 0.246 304 I C 2.800 178.755 176.117 -0.269 0.000 1.093 304 I CA 1.498 62.674 61.300 -0.206 0.000 1.355 304 I CB -0.464 37.422 38.000 -0.191 0.000 1.046 304 I HN 0.233 nan 8.210 nan 0.000 0.413 305 R N 0.839 121.074 120.500 -0.441 0.000 2.066 305 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 305 R C 2.347 178.516 176.300 -0.219 0.000 1.131 305 R CA 1.628 57.482 56.100 -0.410 0.000 0.955 305 R CB -0.539 29.406 30.300 -0.590 0.000 0.851 305 R HN 0.441 nan 8.270 nan 0.000 0.432 306 G N 0.328 109.020 108.800 -0.181 0.000 2.448 306 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 306 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 306 G C 1.347 176.274 174.900 0.045 0.000 1.127 306 G CA 0.396 45.490 45.100 -0.010 0.000 0.766 306 G HN 0.253 nan 8.290 nan 0.000 0.552 307 M N 0.213 119.799 119.600 -0.022 0.000 2.619 307 M HA 0.104 4.584 4.480 -0.000 0.000 0.251 307 M C 1.944 178.251 176.300 0.012 0.000 1.106 307 M CA 0.470 55.767 55.300 -0.005 0.000 1.086 307 M CB 0.143 32.712 32.600 -0.051 0.000 1.465 307 M HN 0.036 nan 8.290 nan 0.000 0.506 308 K N -0.074 120.321 120.400 -0.009 0.000 2.362 308 K HA -0.046 4.274 4.320 -0.000 0.000 0.200 308 K C 1.374 178.047 176.600 0.122 0.000 1.046 308 K CA 1.428 57.718 56.287 0.006 0.000 0.952 308 K CB -0.258 32.219 32.500 -0.039 0.000 0.753 308 K HN 0.401 nan 8.250 nan 0.000 0.466 309 T N -2.196 112.431 114.554 0.121 0.000 3.288 309 T HA 0.141 4.490 4.350 -0.000 0.000 0.293 309 T C 1.274 176.015 174.700 0.070 0.000 1.008 309 T CA -0.420 61.732 62.100 0.087 0.000 0.929 309 T CB 0.060 68.954 68.868 0.045 0.000 1.152 309 T HN -0.116 nan 8.240 nan 0.000 0.517 310 L N 3.295 124.624 121.223 0.177 0.000 1.944 310 L HA -0.144 4.196 4.340 -0.000 0.000 0.218 310 L C 2.801 179.746 176.870 0.124 0.000 1.075 310 L CA 2.465 57.389 54.840 0.139 0.000 0.767 310 L CB -0.906 41.221 42.059 0.113 0.000 0.890 310 L HN 0.628 nan 8.230 nan 0.000 0.434 311 H N -0.658 118.410 119.070 -0.003 0.000 2.394 311 H HA -0.214 4.342 4.556 -0.000 0.000 0.297 311 H C 2.212 177.543 175.328 0.005 0.000 1.113 311 H CA 2.172 58.216 56.048 -0.007 0.000 1.277 311 H CB -1.194 28.564 29.762 -0.007 0.000 1.370 311 H HN 0.446 nan 8.280 nan 0.000 0.506 312 L N 0.259 121.087 121.223 -0.658 0.000 2.027 312 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 312 L C 3.164 179.942 176.870 -0.154 0.000 1.074 312 L CA 1.352 55.933 54.840 -0.432 0.000 0.745 312 L CB -0.337 41.464 42.059 -0.429 0.000 0.898 312 L HN 0.220 nan 8.230 nan 0.000 0.433 313 R N -0.522 119.927 120.500 -0.085 0.000 2.061 313 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 313 R C 2.218 178.543 176.300 0.043 0.000 1.140 313 R CA 1.372 57.473 56.100 0.003 0.000 0.940 313 R CB -0.624 29.697 30.300 0.035 0.000 0.839 313 R HN 0.139 nan 8.270 nan 0.000 0.429 314 V N 1.463 121.401 119.914 0.040 0.000 2.278 314 V HA -0.347 3.773 4.120 -0.000 0.000 0.251 314 V C 2.426 178.523 176.094 0.005 0.000 1.062 314 V CA 1.966 64.274 62.300 0.014 0.000 1.038 314 V CB -0.690 31.111 31.823 -0.038 0.000 0.646 314 V HN 0.408 nan 8.190 nan 0.000 0.447 315 Q N -0.637 119.157 119.800 -0.011 0.000 2.062 315 Q HA -0.364 3.976 4.340 -0.000 0.000 0.209 315 Q C 2.428 178.424 176.000 -0.007 0.000 0.996 315 Q CA 2.613 58.406 55.803 -0.016 0.000 0.859 315 Q CB -0.197 28.524 28.738 -0.029 0.000 0.920 315 Q HN 0.736 nan 8.270 nan 0.000 0.415 316 Q N 0.226 120.027 119.800 0.001 0.000 2.050 316 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 316 Q C 1.901 177.923 176.000 0.036 0.000 0.980 316 Q CA 1.903 57.712 55.803 0.010 0.000 0.840 316 Q CB 0.011 28.763 28.738 0.024 0.000 0.898 316 Q HN 0.384 nan 8.270 nan 0.000 0.424 317 Q N -0.294 119.563 119.800 0.095 0.000 2.084 317 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 317 Q C 1.907 177.985 176.000 0.131 0.000 0.978 317 Q CA 1.259 57.166 55.803 0.173 0.000 0.844 317 Q CB -0.256 28.660 28.738 0.298 0.000 0.898 317 Q HN 0.426 nan 8.270 nan 0.000 0.426 318 N N 0.520 119.275 118.700 0.091 0.000 2.104 318 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 318 N C 1.812 177.357 175.510 0.059 0.000 1.024 318 N CA 1.421 54.533 53.050 0.104 0.000 0.853 318 N CB -0.236 38.275 38.487 0.040 0.000 1.008 318 N HN 0.097 nan 8.380 nan 0.000 0.424 319 S N -0.075 115.607 115.700 -0.030 0.000 2.336 319 S HA -0.077 4.393 4.470 -0.000 0.000 0.214 319 S C 2.047 176.480 174.600 -0.279 0.000 1.032 319 S CA 1.558 59.679 58.200 -0.133 0.000 1.001 319 S CB -0.850 62.255 63.200 -0.157 0.000 0.953 319 S HN 0.360 nan 8.310 nan 0.000 0.430 320 T N 2.882 117.253 114.554 -0.305 0.000 2.649 320 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 320 T C 2.013 176.313 174.700 -0.666 0.000 1.036 320 T CA 1.583 63.413 62.100 -0.449 0.000 1.157 320 T CB -0.792 67.953 68.868 -0.205 0.000 0.861 320 T HN 0.474 nan 8.240 nan 0.000 0.445 321 A N 1.246 123.768 122.820 -0.497 0.000 1.849 321 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 321 A C 2.263 179.440 177.584 -0.679 0.000 1.202 321 A CA 1.879 53.585 52.037 -0.551 0.000 0.629 321 A CB -1.094 17.874 19.000 -0.053 0.000 0.834 321 A HN 0.407 nan 8.150 nan 0.000 0.447 322 L N -0.043 120.920 121.223 -0.433 0.000 1.956 322 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 322 L C 2.594 179.284 176.870 -0.300 0.000 1.073 322 L CA 2.439 57.105 54.840 -0.290 0.000 0.762 322 L CB -0.727 41.378 42.059 0.076 0.000 0.889 322 L HN 0.406 nan 8.230 nan 0.000 0.433 323 R N -1.297 119.013 120.500 -0.316 0.000 2.119 323 R HA -0.224 4.116 4.340 -0.000 0.000 0.246 323 R C 2.137 178.313 176.300 -0.207 0.000 1.146 323 R CA 1.876 57.794 56.100 -0.303 0.000 0.962 323 R CB -0.596 29.352 30.300 -0.587 0.000 0.863 323 R HN 0.415 nan 8.270 nan 0.000 0.442 324 M N -0.139 119.286 119.600 -0.291 0.000 2.229 324 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 324 M C 2.396 178.562 176.300 -0.222 0.000 1.063 324 M CA 1.211 56.378 55.300 -0.221 0.000 1.114 324 M CB -0.939 31.353 32.600 -0.514 0.000 1.387 324 M HN 0.182 nan 8.290 nan 0.000 0.420 325 A N 0.376 123.018 122.820 -0.297 0.000 1.865 325 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 325 A C 2.064 179.565 177.584 -0.139 0.000 1.191 325 A CA 1.860 53.763 52.037 -0.222 0.000 0.623 325 A CB -0.697 18.091 19.000 -0.353 0.000 0.826 325 A HN 0.560 nan 8.150 nan 0.000 0.444 326 E N -0.272 119.851 120.200 -0.128 0.000 2.023 326 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 326 E C 1.970 178.524 176.600 -0.077 0.000 1.003 326 E CA 1.404 57.750 56.400 -0.089 0.000 0.809 326 E CB -0.413 29.240 29.700 -0.078 0.000 0.755 326 E HN 0.665 nan 8.360 nan 0.000 0.449 327 I N 1.217 121.748 120.570 -0.065 0.000 2.145 327 I HA -0.347 3.823 4.170 -0.000 0.000 0.244 327 I C 2.530 178.617 176.117 -0.050 0.000 1.075 327 I CA 1.232 62.509 61.300 -0.039 0.000 1.332 327 I CB -0.338 37.654 38.000 -0.013 0.000 1.033 327 I HN 0.152 nan 8.210 nan 0.000 0.410 328 L N 0.225 121.376 121.223 -0.120 0.000 2.046 328 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 328 L C 2.629 179.433 176.870 -0.109 0.000 1.077 328 L CA 1.670 56.393 54.840 -0.194 0.000 0.747 328 L CB -0.552 41.277 42.059 -0.383 0.000 0.896 328 L HN 0.310 nan 8.230 nan 0.000 0.432 329 E N 0.346 120.490 120.200 -0.093 0.000 2.085 329 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 329 E C 1.979 178.541 176.600 -0.063 0.000 0.994 329 E CA 1.362 57.713 56.400 -0.082 0.000 0.801 329 E CB -0.033 29.611 29.700 -0.093 0.000 0.743 329 E HN 0.446 nan 8.360 nan 0.000 0.453 330 A N 0.282 123.072 122.820 -0.051 0.000 2.206 330 A HA -0.055 4.265 4.320 -0.000 0.000 0.211 330 A C 0.739 178.297 177.584 -0.043 0.000 1.158 330 A CA 0.044 52.050 52.037 -0.051 0.000 0.761 330 A CB -0.376 18.590 19.000 -0.057 0.000 0.801 330 A HN 0.354 nan 8.150 nan 0.000 0.473 331 H N 0.987 119.998 119.070 -0.099 0.000 2.722 331 H HA 0.151 4.707 4.556 -0.000 0.000 0.328 331 H C -1.574 173.706 175.328 -0.081 0.000 1.067 331 H CA -1.392 54.598 56.048 -0.097 0.000 1.447 331 H CB 1.443 31.127 29.762 -0.131 0.000 1.469 331 H HN 0.111 nan 8.280 nan 0.000 0.544 332 P HA -0.076 nan 4.420 nan 0.000 0.223 332 P C 0.746 178.120 177.300 0.124 0.000 1.151 332 P CA 1.044 64.143 63.100 -0.002 0.000 0.787 332 P CB 0.493 32.135 31.700 -0.097 0.000 0.788 333 K N -0.649 119.968 120.400 0.361 0.000 2.426 333 K HA 0.129 4.449 4.320 -0.000 0.000 0.193 333 K C 0.204 176.823 176.600 0.032 0.000 1.028 333 K CA 0.137 56.514 56.287 0.149 0.000 1.047 333 K CB 0.212 32.761 32.500 0.080 0.000 0.821 333 K HN -0.027 nan 8.250 nan 0.000 0.513 334 V N 1.202 121.149 119.914 0.054 0.000 2.370 334 V HA 0.243 4.363 4.120 -0.000 0.000 0.279 334 V C 1.005 177.131 176.094 0.054 0.000 1.029 334 V CA -0.506 61.807 62.300 0.021 0.000 0.870 334 V CB 1.421 33.213 31.823 -0.051 0.000 0.984 334 V HN 0.141 nan 8.190 nan 0.000 0.451 335 R N 2.107 122.661 120.500 0.090 0.000 2.062 335 R HA 0.036 4.376 4.340 -0.000 0.000 0.226 335 R C 0.576 176.928 176.300 0.086 0.000 1.125 335 R CA 0.954 57.106 56.100 0.086 0.000 0.966 335 R CB 0.223 30.591 30.300 0.114 0.000 0.861 335 R HN 0.774 nan 8.270 nan 0.000 0.433 336 H N -1.033 118.049 119.070 0.021 0.000 2.996 336 H HA 0.373 4.929 4.556 -0.000 0.000 0.368 336 H C -1.782 173.481 175.328 -0.108 0.000 1.185 336 H CA -0.683 55.304 56.048 -0.101 0.000 1.160 336 H CB 1.956 31.612 29.762 -0.176 0.000 1.820 336 H HN -0.110 nan 8.280 nan 0.000 0.547 337 V N 5.294 125.263 119.914 0.093 0.000 2.588 337 V HA 0.282 4.402 4.120 -0.000 0.000 0.304 337 V C -1.105 175.041 176.094 0.086 0.000 1.042 337 V CA -0.630 61.759 62.300 0.149 0.000 0.877 337 V CB 1.492 33.364 31.823 0.082 0.000 0.996 337 V HN 0.578 nan 8.190 nan 0.000 0.425 338 Y N 4.806 125.381 120.300 0.459 0.000 2.331 338 Y HA 0.724 5.274 4.550 -0.000 0.000 0.338 338 Y C -0.579 175.589 175.900 0.447 0.000 0.976 338 Y CA -0.695 57.670 58.100 0.442 0.000 1.137 338 Y CB 1.352 40.047 38.460 0.393 0.000 1.172 338 Y HN 0.628 nan 8.280 nan 0.000 0.478 339 Y N 5.135 125.625 120.300 0.316 0.000 2.294 339 Y HA 0.258 4.807 4.550 -0.000 0.000 0.316 339 Y C -2.562 173.192 175.900 -0.244 0.000 1.265 339 Y CA -2.676 55.459 58.100 0.058 0.000 1.149 339 Y CB 1.966 40.464 38.460 0.063 0.000 1.293 339 Y HN 0.264 nan 8.280 nan 0.000 0.416 340 P HA -0.075 nan 4.420 nan 0.000 0.218 340 P C 1.371 178.036 177.300 -1.057 0.000 1.146 340 P CA 2.267 64.754 63.100 -1.022 0.000 0.813 340 P CB 0.288 31.628 31.700 -0.600 0.000 0.778 341 G N -0.924 106.991 108.800 -1.475 0.000 2.448 341 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.218 341 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.218 341 G C 0.576 175.090 174.900 -0.643 0.000 1.135 341 G CA 0.089 44.315 45.100 -1.458 0.000 0.784 341 G HN 0.211 nan 8.290 nan 0.000 0.543 342 L N 0.338 121.343 121.223 -0.363 0.000 2.436 342 L HA 0.142 4.482 4.340 -0.000 0.000 0.265 342 L C 1.652 178.106 176.870 -0.693 0.000 1.168 342 L CA -0.443 54.200 54.840 -0.330 0.000 0.815 342 L CB 0.869 42.882 42.059 -0.077 0.000 1.109 342 L HN 0.142 nan 8.230 nan 0.000 0.462 343 Q N 0.518 119.981 119.800 -0.561 0.000 2.245 343 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 343 Q C 1.866 177.776 176.000 -0.149 0.000 0.955 343 Q CA 1.271 56.788 55.803 -0.478 0.000 0.870 343 Q CB 0.179 28.804 28.738 -0.188 0.000 0.945 343 Q HN 0.819 nan 8.270 nan 0.000 0.461 344 S N -0.119 115.512 115.700 -0.115 0.000 2.555 344 S HA -0.057 4.413 4.470 -0.000 0.000 0.230 344 S C 0.719 175.341 174.600 0.038 0.000 0.978 344 S CA 0.037 58.208 58.200 -0.048 0.000 0.934 344 S CB -0.298 62.832 63.200 -0.117 0.000 0.766 344 S HN 0.338 nan 8.310 nan 0.000 0.533 345 H N 3.169 122.229 119.070 -0.016 0.000 2.848 345 H HA 0.131 4.687 4.556 -0.000 0.000 0.317 345 H C -1.773 173.632 175.328 0.129 0.000 1.046 345 H CA -1.509 54.583 56.048 0.072 0.000 1.470 345 H CB 1.109 30.891 29.762 0.034 0.000 1.483 345 H HN -0.033 nan 8.280 nan 0.000 0.548 346 P HA -0.220 nan 4.420 nan 0.000 0.217 346 P C 0.483 177.868 177.300 0.141 0.000 1.162 346 P CA 1.631 64.691 63.100 -0.067 0.000 0.901 346 P CB 0.265 31.860 31.700 -0.174 0.000 0.793 347 E N -1.978 118.321 120.200 0.165 0.000 2.423 347 E HA -0.007 4.343 4.350 -0.000 0.000 0.198 347 E C 1.115 177.769 176.600 0.089 0.000 1.038 347 E CA -0.172 56.277 56.400 0.081 0.000 1.011 347 E CB -0.998 28.722 29.700 0.033 0.000 1.118 347 E HN 0.417 nan 8.360 nan 0.000 0.451 348 H N 2.699 121.896 119.070 0.213 0.000 2.457 348 H HA -0.177 4.379 4.556 -0.000 0.000 0.297 348 H C 1.942 177.304 175.328 0.058 0.000 1.092 348 H CA 2.374 58.474 56.048 0.087 0.000 1.309 348 H CB -0.020 29.795 29.762 0.089 0.000 1.382 348 H HN 0.396 nan 8.280 nan 0.000 0.535 349 H N -1.181 117.825 119.070 -0.107 0.000 2.436 349 H HA -0.018 4.538 4.556 -0.000 0.000 0.294 349 H C 2.274 177.555 175.328 -0.079 0.000 1.048 349 H CA 1.245 57.200 56.048 -0.156 0.000 1.353 349 H CB -0.562 29.167 29.762 -0.055 0.000 1.414 349 H HN 0.447 nan 8.280 nan 0.000 0.536 350 I N 1.409 121.620 120.570 -0.597 0.000 2.233 350 I HA -0.123 4.047 4.170 -0.000 0.000 0.243 350 I C 3.017 179.057 176.117 -0.128 0.000 1.093 350 I CA 0.932 62.037 61.300 -0.325 0.000 1.380 350 I CB -0.387 37.407 38.000 -0.342 0.000 1.067 350 I HN 0.278 nan 8.210 nan 0.000 0.413 351 A N 0.665 123.437 122.820 -0.081 0.000 1.908 351 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 351 A C 2.363 180.043 177.584 0.160 0.000 1.181 351 A CA 1.856 53.937 52.037 0.073 0.000 0.627 351 A CB -0.559 18.521 19.000 0.134 0.000 0.818 351 A HN 0.306 nan 8.150 nan 0.000 0.445 352 K N -0.378 120.066 120.400 0.073 0.000 2.211 352 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 352 K C 2.103 178.712 176.600 0.015 0.000 1.050 352 K CA 1.513 57.848 56.287 0.080 0.000 0.945 352 K CB -0.074 32.357 32.500 -0.115 0.000 0.732 352 K HN 0.599 nan 8.250 nan 0.000 0.451 353 K N 0.694 121.084 120.400 -0.017 0.000 2.262 353 K HA -0.107 4.213 4.320 -0.000 0.000 0.200 353 K C 1.516 178.104 176.600 -0.020 0.000 1.049 353 K CA 1.011 57.289 56.287 -0.015 0.000 0.979 353 K CB 0.252 32.745 32.500 -0.011 0.000 0.773 353 K HN 0.195 nan 8.250 nan 0.000 0.474 354 Q N -0.142 119.641 119.800 -0.027 0.000 2.189 354 Q HA 0.276 4.616 4.340 -0.000 0.000 0.223 354 Q C -0.008 175.957 176.000 -0.058 0.000 0.828 354 Q CA -0.317 55.466 55.803 -0.034 0.000 0.967 354 Q CB 0.484 29.205 28.738 -0.027 0.000 1.139 354 Q HN 0.121 nan 8.270 nan 0.000 0.497 355 M N 0.828 120.377 119.600 -0.086 0.000 2.591 355 M HA 0.313 4.793 4.480 -0.000 0.000 0.306 355 M C 0.183 176.322 176.300 -0.267 0.000 1.190 355 M CA -0.433 54.758 55.300 -0.183 0.000 0.889 355 M CB 2.417 34.873 32.600 -0.242 0.000 1.728 355 M HN 0.148 nan 8.290 nan 0.000 0.458 356 T N -2.286 112.090 114.554 -0.298 0.000 3.001 356 T HA 0.434 4.784 4.350 -0.000 0.000 0.251 356 T C 0.441 174.887 174.700 -0.425 0.000 1.040 356 T CA 0.240 62.175 62.100 -0.275 0.000 0.985 356 T CB 0.262 69.036 68.868 -0.157 0.000 1.011 356 T HN 0.814 nan 8.240 nan 0.000 0.509 357 G N -0.179 108.260 108.800 -0.602 0.000 2.708 357 G HA2 0.558 4.518 3.960 -0.000 0.000 0.289 357 G HA3 0.558 4.518 3.960 -0.000 0.000 0.289 357 G C -1.118 173.228 174.900 -0.923 0.000 1.416 357 G CA -0.908 43.799 45.100 -0.654 0.000 0.829 357 G HN 0.098 nan 8.290 nan 0.000 0.480 358 F N 0.698 120.621 119.950 -0.044 0.000 2.791 358 F HA 0.538 5.065 4.527 -0.000 0.000 0.316 358 F C 1.248 177.018 175.800 -0.049 0.000 1.134 358 F CA -0.183 57.708 58.000 -0.183 0.000 1.222 358 F CB 0.747 39.438 39.000 -0.517 0.000 1.034 358 F HN 1.086 nan 8.300 nan 0.000 0.516 359 G N 0.478 109.358 108.800 0.133 0.000 2.829 359 G HA2 0.003 3.963 3.960 -0.000 0.000 0.628 359 G HA3 0.003 3.963 3.960 -0.000 0.000 0.628 359 G C 0.801 175.949 174.900 0.414 0.000 1.412 359 G CA -0.442 44.769 45.100 0.184 0.000 0.864 359 G HN 0.627 nan 8.290 nan 0.000 0.544 360 G N -0.447 108.651 108.800 0.496 0.000 3.126 360 G HA2 0.661 4.621 3.960 -0.000 0.000 0.224 360 G HA3 0.661 4.621 3.960 -0.000 0.000 0.224 360 G C 0.693 176.000 174.900 0.678 0.000 1.142 360 G CA 1.291 46.747 45.100 0.593 0.000 0.759 360 G HN 1.912 nan 8.290 nan 0.000 0.550 361 A N 0.241 123.446 122.820 0.641 0.000 2.301 361 A HA 0.707 5.027 4.320 -0.000 0.000 0.298 361 A C -0.946 176.943 177.584 0.508 0.000 1.185 361 A CA -0.341 51.990 52.037 0.490 0.000 0.830 361 A CB 1.559 20.788 19.000 0.382 0.000 1.112 361 A HN 0.288 nan 8.150 nan 0.000 0.508 362 V N 2.549 122.740 119.914 0.461 0.000 2.524 362 V HA 0.375 4.495 4.120 -0.000 0.000 0.297 362 V C -0.083 176.301 176.094 0.483 0.000 1.035 362 V CA -0.429 62.166 62.300 0.492 0.000 0.867 362 V CB 1.943 34.070 31.823 0.506 0.000 1.004 362 V HN 0.919 nan 8.190 nan 0.000 0.426 363 S N 5.403 121.373 115.700 0.450 0.000 2.525 363 S HA 0.919 5.389 4.470 -0.000 0.000 0.290 363 S C -0.752 174.246 174.600 0.664 0.000 1.152 363 S CA -0.435 57.987 58.200 0.369 0.000 1.072 363 S CB 1.105 64.401 63.200 0.161 0.000 1.027 363 S HN 0.714 nan 8.310 nan 0.000 0.500 364 F N -0.698 119.495 119.950 0.405 0.000 2.672 364 F HA 0.557 5.084 4.527 -0.000 0.000 0.311 364 F C -1.060 174.921 175.800 0.301 0.000 1.113 364 F CA -1.089 57.132 58.000 0.369 0.000 0.996 364 F CB 0.907 40.039 39.000 0.220 0.000 1.286 364 F HN 0.403 nan 8.300 nan 0.000 0.441 365 E N 2.689 123.147 120.200 0.430 0.000 2.197 365 E HA 0.559 4.909 4.350 -0.000 0.000 0.281 365 E C -0.842 175.914 176.600 0.260 0.000 0.995 365 E CA -1.158 55.406 56.400 0.273 0.000 0.808 365 E CB 2.712 32.581 29.700 0.282 0.000 1.093 365 E HN 0.485 nan 8.360 nan 0.000 0.394 366 V N 1.911 121.928 119.914 0.173 0.000 2.904 366 V HA -0.008 4.112 4.120 -0.000 0.000 0.305 366 V C 0.322 176.464 176.094 0.080 0.000 1.067 366 V CA -0.364 61.999 62.300 0.105 0.000 1.044 366 V CB 1.431 33.278 31.823 0.040 0.000 1.050 366 V HN 0.694 nan 8.190 nan 0.000 0.475 367 D N 1.948 122.376 120.400 0.047 0.000 2.608 367 D HA 0.476 5.116 4.640 -0.000 0.000 0.224 367 D C 0.279 176.607 176.300 0.047 0.000 1.123 367 D CA 0.850 54.880 54.000 0.050 0.000 1.030 367 D CB -0.243 40.582 40.800 0.042 0.000 1.093 367 D HN 0.748 nan 8.370 nan 0.000 0.497 368 G N 1.482 110.317 108.800 0.058 0.000 2.604 368 G HA2 0.331 4.291 3.960 -0.000 0.000 0.242 368 G HA3 0.331 4.291 3.960 -0.000 0.000 0.242 368 G C -1.364 173.575 174.900 0.066 0.000 1.208 368 G CA -0.498 44.638 45.100 0.059 0.000 0.912 368 G HN 0.329 nan 8.290 nan 0.000 0.502 369 D N -0.923 119.518 120.400 0.069 0.000 2.585 369 D HA 0.318 4.958 4.640 -0.000 0.000 0.254 369 D C 1.420 177.770 176.300 0.083 0.000 1.067 369 D CA -0.806 53.239 54.000 0.074 0.000 1.090 369 D CB 1.091 41.931 40.800 0.067 0.000 1.408 369 D HN 0.381 nan 8.370 nan 0.000 0.554 370 L N -0.188 121.091 121.223 0.093 0.000 2.064 370 L HA -0.192 4.148 4.340 -0.000 0.000 0.216 370 L C 1.851 178.768 176.870 0.077 0.000 1.077 370 L CA 1.628 56.530 54.840 0.102 0.000 0.766 370 L CB -0.610 41.540 42.059 0.152 0.000 0.890 370 L HN 0.462 nan 8.230 nan 0.000 0.435 371 L N -0.780 120.488 121.223 0.075 0.000 2.072 371 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 371 L C 2.528 179.436 176.870 0.063 0.000 1.079 371 L CA 1.841 56.717 54.840 0.060 0.000 0.752 371 L CB -1.186 40.907 42.059 0.058 0.000 0.906 371 L HN 0.296 nan 8.230 nan 0.000 0.436 372 T N -0.811 113.786 114.554 0.072 0.000 2.737 372 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 372 T C 1.819 176.589 174.700 0.117 0.000 1.038 372 T CA 1.822 63.973 62.100 0.084 0.000 1.144 372 T CB -0.015 68.898 68.868 0.074 0.000 0.866 372 T HN 0.319 nan 8.240 nan 0.000 0.434 373 T N 2.016 116.641 114.554 0.118 0.000 2.720 373 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 373 T C 2.283 177.090 174.700 0.177 0.000 1.037 373 T CA 1.290 63.489 62.100 0.165 0.000 1.144 373 T CB -0.552 68.390 68.868 0.124 0.000 0.864 373 T HN 0.423 nan 8.240 nan 0.000 0.444 374 A N 1.495 124.369 122.820 0.091 0.000 1.908 374 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 374 A C 2.232 179.845 177.584 0.047 0.000 1.181 374 A CA 1.797 53.856 52.037 0.036 0.000 0.627 374 A CB -0.559 18.438 19.000 -0.005 0.000 0.818 374 A HN 0.418 nan 8.150 nan 0.000 0.445 375 K N -1.450 118.998 120.400 0.080 0.000 2.113 375 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 375 K C 1.767 178.443 176.600 0.127 0.000 1.047 375 K CA 1.787 58.123 56.287 0.083 0.000 0.928 375 K CB -0.324 32.230 32.500 0.091 0.000 0.716 375 K HN 0.504 nan 8.250 nan 0.000 0.446 376 F N 1.300 121.271 119.950 0.035 0.000 2.084 376 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 376 F C 1.975 177.809 175.800 0.055 0.000 1.111 376 F CA 1.641 59.674 58.000 0.055 0.000 1.224 376 F CB -0.888 38.163 39.000 0.085 0.000 0.991 376 F HN -0.111 nan 8.300 nan 0.000 0.471 377 V N -0.718 119.000 119.914 -0.327 0.000 2.490 377 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 377 V C 1.764 177.696 176.094 -0.270 0.000 1.061 377 V CA 2.474 64.508 62.300 -0.444 0.000 1.064 377 V CB -1.038 30.649 31.823 -0.226 0.000 0.670 377 V HN 0.258 nan 8.190 nan 0.000 0.461 378 D N 0.906 121.218 120.400 -0.146 0.000 2.312 378 D HA 0.119 4.759 4.640 -0.000 0.000 0.211 378 D C 2.127 178.374 176.300 -0.088 0.000 0.964 378 D CA 1.473 55.415 54.000 -0.096 0.000 0.877 378 D CB -0.048 40.723 40.800 -0.048 0.000 0.924 378 D HN 0.638 nan 8.370 nan 0.000 0.515 379 A N 0.016 122.777 122.820 -0.098 0.000 1.975 379 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 379 A C 1.111 178.645 177.584 -0.083 0.000 1.170 379 A CA 0.037 52.041 52.037 -0.054 0.000 0.656 379 A CB -0.355 18.658 19.000 0.021 0.000 0.821 379 A HN 0.151 nan 8.150 nan 0.000 0.449 380 L N 0.025 121.146 121.223 -0.170 0.000 2.499 380 L HA 0.003 4.343 4.340 -0.000 0.000 0.281 380 L C 1.254 178.063 176.870 -0.101 0.000 1.234 380 L CA 0.186 54.946 54.840 -0.132 0.000 0.839 380 L CB 0.299 42.244 42.059 -0.191 0.000 1.104 380 L HN 0.284 nan 8.230 nan 0.000 0.500 381 K N 2.047 122.403 120.400 -0.073 0.000 2.474 381 K HA 0.251 4.571 4.320 -0.000 0.000 0.204 381 K C 1.474 177.999 176.600 -0.124 0.000 1.220 381 K CA 0.243 56.478 56.287 -0.087 0.000 0.966 381 K CB 0.753 33.219 32.500 -0.056 0.000 1.049 381 K HN 0.515 nan 8.250 nan 0.000 0.554 382 I N 2.408 122.920 120.570 -0.097 0.000 2.385 382 I HA 0.001 4.171 4.170 -0.000 0.000 0.244 382 I C -1.470 174.510 176.117 -0.228 0.000 1.089 382 I CA -0.226 61.002 61.300 -0.121 0.000 1.410 382 I CB -0.719 37.276 38.000 -0.008 0.000 1.117 382 I HN -0.016 nan 8.210 nan 0.000 0.429 383 P HA 0.050 nan 4.420 nan 0.000 0.276 383 P C -1.375 175.744 177.300 -0.302 0.000 1.244 383 P CA 0.268 63.221 63.100 -0.245 0.000 0.801 383 P CB 0.455 31.952 31.700 -0.338 0.000 1.006 384 Y N 0.025 120.234 120.300 -0.151 0.000 2.320 384 Y HA 0.327 4.877 4.550 -0.000 0.000 0.324 384 Y C 1.086 176.884 175.900 -0.169 0.000 1.190 384 Y CA -0.433 57.588 58.100 -0.132 0.000 1.215 384 Y CB 0.734 39.133 38.460 -0.102 0.000 1.221 384 Y HN 0.120 nan 8.280 nan 0.000 0.486 385 I N 3.495 124.082 120.570 0.028 0.000 2.256 385 I HA 0.507 4.677 4.170 -0.000 0.000 0.294 385 I C 0.044 176.135 176.117 -0.044 0.000 1.127 385 I CA 0.085 61.350 61.300 -0.058 0.000 1.247 385 I CB -0.557 37.397 38.000 -0.076 0.000 1.460 385 I HN 0.643 nan 8.210 nan 0.000 0.511 386 A N 7.745 130.532 122.820 -0.055 0.000 2.557 386 A HA 0.874 5.194 4.320 -0.000 0.000 0.292 386 A C -2.869 174.686 177.584 -0.048 0.000 1.139 386 A CA -1.091 50.912 52.037 -0.058 0.000 0.665 386 A CB 1.289 20.245 19.000 -0.072 0.000 1.285 386 A HN 0.296 nan 8.150 nan 0.000 0.433 387 P HA 0.550 nan 4.420 nan 0.000 0.297 387 P C 0.347 177.635 177.300 -0.020 0.000 1.303 387 P CA 0.701 63.797 63.100 -0.007 0.000 0.753 387 P CB 0.603 32.298 31.700 -0.008 0.000 1.281 388 S N -2.192 113.505 115.700 -0.005 0.000 3.849 388 S HA -0.007 4.463 4.470 -0.000 0.000 0.654 388 S C -0.904 173.675 174.600 -0.036 0.000 1.808 388 S CA 0.639 58.735 58.200 -0.173 0.000 1.951 388 S CB -1.533 61.514 63.200 -0.255 0.000 0.330 388 S HN 0.664 nan 8.310 nan 0.000 1.627 389 F N -2.804 117.009 119.950 -0.227 0.000 2.878 389 F HA 0.647 5.174 4.527 -0.000 0.000 0.322 389 F C 0.903 176.398 175.800 -0.508 0.000 1.154 389 F CA -0.004 57.831 58.000 -0.275 0.000 0.896 389 F CB 0.664 39.548 39.000 -0.193 0.000 1.313 389 F HN 1.815 nan 8.300 nan 0.000 0.451 390 G N -0.499 108.076 108.800 -0.376 0.000 2.232 390 G HA2 0.174 4.134 3.960 -0.000 0.000 0.226 390 G HA3 0.174 4.134 3.960 -0.000 0.000 0.226 390 G C 0.404 175.079 174.900 -0.376 0.000 0.996 390 G CA -0.022 44.514 45.100 -0.941 0.000 0.626 390 G HN 1.723 nan 8.290 nan 0.000 0.509 391 G N -0.984 107.681 108.800 -0.224 0.000 2.562 391 G HA2 0.420 4.380 3.960 -0.000 0.000 0.275 391 G HA3 0.420 4.380 3.960 -0.000 0.000 0.275 391 G C 1.344 176.201 174.900 -0.071 0.000 1.196 391 G CA 0.469 45.483 45.100 -0.143 0.000 0.908 391 G HN 0.698 nan 8.290 nan 0.000 0.524 392 C N -0.453 118.776 119.300 -0.119 0.000 2.411 392 C HA -0.010 4.450 4.460 -0.000 0.000 0.279 392 C C 1.288 176.296 174.990 0.030 0.000 1.288 392 C CA 0.555 59.537 59.018 -0.061 0.000 1.764 392 C CB -1.022 26.642 27.740 -0.127 0.000 1.974 392 C HN 0.659 nan 8.230 nan 0.000 0.498 393 E N 1.087 121.315 120.200 0.046 0.000 2.289 393 E HA 0.270 4.619 4.350 -0.000 0.000 0.278 393 E C 0.095 176.756 176.600 0.103 0.000 1.032 393 E CA 0.135 56.604 56.400 0.114 0.000 0.854 393 E CB 0.594 30.427 29.700 0.221 0.000 1.046 393 E HN 0.222 nan 8.360 nan 0.000 0.409 394 S N 2.131 117.888 115.700 0.094 0.000 2.576 394 S HA 0.396 4.866 4.470 -0.000 0.000 0.276 394 S C 0.090 174.652 174.600 -0.063 0.000 1.339 394 S CA -0.289 57.945 58.200 0.058 0.000 1.039 394 S CB 0.240 63.528 63.200 0.145 0.000 0.902 394 S HN 0.319 nan 8.310 nan 0.000 0.516 395 I N 1.905 122.346 120.570 -0.216 0.000 2.769 395 I HA 0.508 4.678 4.170 -0.000 0.000 0.298 395 I C -1.088 174.712 176.117 -0.529 0.000 1.128 395 I CA -0.923 60.226 61.300 -0.251 0.000 1.031 395 I CB 2.200 40.145 38.000 -0.093 0.000 1.235 395 I HN 0.311 nan 8.210 nan 0.000 0.423 396 V N 1.405 121.049 119.914 -0.449 0.000 2.925 396 V HA 0.807 4.927 4.120 -0.000 0.000 0.311 396 V C -1.337 174.612 176.094 -0.241 0.000 1.104 396 V CA -0.505 61.512 62.300 -0.472 0.000 0.954 396 V CB 2.100 33.584 31.823 -0.565 0.000 1.022 396 V HN 0.870 nan 8.190 nan 0.000 0.427 397 D N 1.891 122.182 120.400 -0.181 0.000 2.648 397 D HA 0.244 4.884 4.640 -0.000 0.000 0.244 397 D C -1.378 174.869 176.300 -0.088 0.000 1.244 397 D CA -0.629 53.303 54.000 -0.113 0.000 0.772 397 D CB 2.449 43.207 40.800 -0.070 0.000 1.379 397 D HN 0.560 nan 8.370 nan 0.000 0.428 398 Q N 1.032 120.793 119.800 -0.065 0.000 2.466 398 Q HA 0.306 4.646 4.340 -0.000 0.000 0.242 398 Q C -1.811 174.198 176.000 0.014 0.000 1.046 398 Q CA -1.926 53.855 55.803 -0.036 0.000 0.841 398 Q CB 1.814 30.530 28.738 -0.036 0.000 1.193 398 Q HN 0.209 nan 8.270 nan 0.000 0.508 399 P HA -0.320 nan 4.420 nan 0.000 0.219 399 P C 0.837 178.298 177.300 0.269 0.000 1.153 399 P CA 1.730 64.913 63.100 0.139 0.000 0.865 399 P CB 0.291 32.034 31.700 0.072 0.000 0.788 400 A N -1.179 121.748 122.820 0.178 0.000 1.883 400 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 400 A C 2.176 179.992 177.584 0.386 0.000 1.186 400 A CA 1.899 54.091 52.037 0.259 0.000 0.624 400 A CB -1.458 17.663 19.000 0.203 0.000 0.822 400 A HN 0.183 nan 8.150 nan 0.000 0.444 401 I N -1.992 118.686 120.570 0.180 0.000 2.429 401 I HA -0.103 4.067 4.170 -0.000 0.000 0.247 401 I C 2.603 178.730 176.117 0.017 0.000 1.099 401 I CA 0.584 61.870 61.300 -0.024 0.000 1.422 401 I CB -0.341 37.430 38.000 -0.381 0.000 1.112 401 I HN 0.173 nan 8.210 nan 0.000 0.430 402 M N 0.803 120.408 119.600 0.009 0.000 2.108 402 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 402 M C 1.686 177.998 176.300 0.019 0.000 1.066 402 M CA 1.930 57.231 55.300 0.001 0.000 1.107 402 M CB -0.764 31.836 32.600 -0.000 0.000 1.356 402 M HN 0.274 nan 8.290 nan 0.000 0.406 403 S N -3.067 112.663 115.700 0.050 0.000 2.847 403 S HA 0.195 4.665 4.470 -0.000 0.000 0.254 403 S C 0.244 174.611 174.600 -0.388 0.000 1.039 403 S CA -0.522 57.578 58.200 -0.166 0.000 1.113 403 S CB 0.126 63.159 63.200 -0.279 0.000 1.092 403 S HN 0.420 nan 8.310 nan 0.000 0.620 404 Y N -0.715 119.659 120.300 0.122 0.000 2.830 404 Y HA 0.362 4.912 4.550 -0.000 0.000 0.255 404 Y C 0.899 176.916 175.900 0.196 0.000 1.130 404 Y CA -1.224 56.951 58.100 0.125 0.000 1.217 404 Y CB 0.032 38.553 38.460 0.102 0.000 1.296 404 Y HN 0.402 nan 8.280 nan 0.000 0.571 405 W N 2.654 124.012 121.300 0.097 0.000 2.465 405 W HA -0.152 4.508 4.660 -0.000 0.000 0.268 405 W C 1.134 177.682 176.519 0.048 0.000 1.242 405 W CA 1.780 59.164 57.345 0.065 0.000 1.248 405 W CB 0.310 29.791 29.460 0.035 0.000 1.118 405 W HN 0.359 nan 8.180 nan 0.000 0.587 406 D N 0.440 120.898 120.400 0.097 0.000 2.348 406 D HA -0.087 4.553 4.640 -0.000 0.000 0.216 406 D C 0.771 177.041 176.300 -0.050 0.000 0.970 406 D CA 0.627 54.625 54.000 -0.003 0.000 0.889 406 D CB -0.497 40.318 40.800 0.025 0.000 0.912 406 D HN 0.147 nan 8.370 nan 0.000 0.524 407 L N 1.137 122.348 121.223 -0.021 0.000 2.375 407 L HA 0.252 4.592 4.340 -0.000 0.000 0.268 407 L C 0.661 177.466 176.870 -0.109 0.000 1.058 407 L CA -1.011 53.817 54.840 -0.020 0.000 0.803 407 L CB 1.710 43.819 42.059 0.083 0.000 1.212 407 L HN -0.076 nan 8.230 nan 0.000 0.451 408 S N -0.350 115.295 115.700 -0.092 0.000 2.580 408 S HA 0.059 4.528 4.470 -0.000 0.000 0.274 408 S C 0.648 175.193 174.600 -0.092 0.000 1.329 408 S CA -0.616 57.512 58.200 -0.120 0.000 1.036 408 S CB 1.497 64.645 63.200 -0.086 0.000 0.919 408 S HN 0.730 nan 8.310 nan 0.000 0.515 409 Q N 2.553 122.288 119.800 -0.107 0.000 2.197 409 Q HA -0.264 4.076 4.340 -0.000 0.000 0.211 409 Q C 1.775 177.753 176.000 -0.038 0.000 0.993 409 Q CA 2.597 58.365 55.803 -0.059 0.000 0.883 409 Q CB -0.643 28.067 28.738 -0.047 0.000 0.916 409 Q HN 0.908 nan 8.270 nan 0.000 0.418 410 S N 0.214 115.887 115.700 -0.044 0.000 2.368 410 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 410 S C 1.393 175.965 174.600 -0.047 0.000 1.029 410 S CA 1.081 59.256 58.200 -0.041 0.000 0.988 410 S CB -0.277 62.898 63.200 -0.042 0.000 0.838 410 S HN 0.422 nan 8.310 nan 0.000 0.462 411 D N 1.206 121.581 120.400 -0.042 0.000 2.224 411 D HA 0.050 4.690 4.640 -0.000 0.000 0.205 411 D C 2.173 178.466 176.300 -0.013 0.000 0.965 411 D CA 0.602 54.582 54.000 -0.034 0.000 0.852 411 D CB -0.140 40.653 40.800 -0.013 0.000 0.947 411 D HN 0.335 nan 8.370 nan 0.000 0.494 412 R N 0.429 120.925 120.500 -0.006 0.000 2.057 412 R HA 0.031 4.371 4.340 -0.000 0.000 0.229 412 R C 2.190 178.470 176.300 -0.033 0.000 1.136 412 R CA 1.123 57.217 56.100 -0.010 0.000 0.952 412 R CB -0.283 30.017 30.300 0.000 0.000 0.848 412 R HN 0.053 nan 8.270 nan 0.000 0.430 413 A N 1.315 124.118 122.820 -0.028 0.000 2.070 413 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 413 A C 1.931 179.488 177.584 -0.045 0.000 1.159 413 A CA 1.160 53.182 52.037 -0.025 0.000 0.656 413 A CB -0.338 18.649 19.000 -0.021 0.000 0.800 413 A HN 0.204 nan 8.150 nan 0.000 0.453 414 K N -2.177 118.172 120.400 -0.085 0.000 2.442 414 K HA -0.136 4.184 4.320 -0.000 0.000 0.199 414 K C -0.433 175.993 176.600 -0.289 0.000 1.044 414 K CA 0.921 57.089 56.287 -0.200 0.000 0.941 414 K CB -0.114 32.237 32.500 -0.249 0.000 0.759 414 K HN 0.519 nan 8.250 nan 0.000 0.472 415 Y N -0.652 119.628 120.300 -0.034 0.000 2.614 415 Y HA 0.217 4.767 4.550 -0.000 0.000 0.296 415 Y C 0.770 176.656 175.900 -0.022 0.000 0.942 415 Y CA -0.396 57.690 58.100 -0.024 0.000 1.111 415 Y CB 0.876 39.332 38.460 -0.008 0.000 1.182 415 Y HN 0.185 nan 8.280 nan 0.000 0.624 416 G N 0.269 109.142 108.800 0.123 0.000 2.480 416 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.246 416 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.246 416 G C 0.303 175.298 174.900 0.158 0.000 1.073 416 G CA 0.323 45.471 45.100 0.080 0.000 0.643 416 G HN 0.204 nan 8.290 nan 0.000 0.525 417 I N 2.502 123.095 120.570 0.039 0.000 2.664 417 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 417 I C 0.848 176.961 176.117 -0.006 0.000 1.154 417 I CA 0.673 61.927 61.300 -0.076 0.000 1.402 417 I CB -0.195 37.530 38.000 -0.458 0.000 1.395 417 I HN 0.165 nan 8.210 nan 0.000 0.545 418 M N 5.108 124.740 119.600 0.053 0.000 2.598 418 M HA 0.279 4.759 4.480 -0.000 0.000 0.317 418 M C 0.618 176.965 176.300 0.078 0.000 1.179 418 M CA -0.663 54.677 55.300 0.066 0.000 0.936 418 M CB 1.545 34.195 32.600 0.084 0.000 1.713 418 M HN 0.303 nan 8.290 nan 0.000 0.460 419 D N 0.566 121.022 120.400 0.093 0.000 2.392 419 D HA -0.044 4.596 4.640 -0.000 0.000 0.228 419 D C 1.106 177.462 176.300 0.092 0.000 1.003 419 D CA 0.904 54.971 54.000 0.113 0.000 0.917 419 D CB -0.192 40.686 40.800 0.130 0.000 0.890 419 D HN 0.593 nan 8.370 nan 0.000 0.532 420 N N -0.522 118.231 118.700 0.089 0.000 2.432 420 N HA 0.008 4.748 4.740 -0.000 0.000 0.174 420 N C 0.269 175.824 175.510 0.076 0.000 1.037 420 N CA -0.408 52.698 53.050 0.092 0.000 0.892 420 N CB 0.481 39.034 38.487 0.110 0.000 1.049 420 N HN 0.013 nan 8.380 nan 0.000 0.442 421 L N 2.308 123.573 121.223 0.070 0.000 2.540 421 L HA 0.078 4.418 4.340 -0.000 0.000 0.276 421 L C -0.780 176.043 176.870 -0.078 0.000 1.212 421 L CA 0.637 55.489 54.840 0.020 0.000 0.893 421 L CB 0.615 42.678 42.059 0.006 0.000 1.138 421 L HN -0.228 nan 8.230 nan 0.000 0.491 422 V N 6.450 126.229 119.914 -0.225 0.000 2.525 422 V HA 0.477 4.597 4.120 -0.000 0.000 0.299 422 V C -0.096 175.777 176.094 -0.369 0.000 1.034 422 V CA -0.803 61.298 62.300 -0.331 0.000 0.863 422 V CB 1.718 33.243 31.823 -0.496 0.000 0.999 422 V HN 0.696 nan 8.190 nan 0.000 0.423 423 R N 3.785 124.174 120.500 -0.186 0.000 2.215 423 R HA 0.409 4.749 4.340 -0.000 0.000 0.336 423 R C -1.698 174.578 176.300 -0.040 0.000 0.996 423 R CA -0.447 55.602 56.100 -0.086 0.000 0.847 423 R CB 0.861 31.121 30.300 -0.067 0.000 1.127 423 R HN 0.555 nan 8.270 nan 0.000 0.465 424 F N 2.602 122.522 119.950 -0.051 0.000 2.385 424 F HA 0.195 4.722 4.527 -0.000 0.000 0.360 424 F C 0.108 175.772 175.800 -0.227 0.000 1.122 424 F CA -0.306 57.606 58.000 -0.146 0.000 1.090 424 F CB 1.579 40.502 39.000 -0.129 0.000 1.150 424 F HN 0.304 nan 8.300 nan 0.000 0.472 425 S N 7.097 122.740 115.700 -0.095 0.000 2.415 425 S HA 0.396 4.866 4.470 -0.000 0.000 0.313 425 S C -0.545 174.147 174.600 0.154 0.000 1.067 425 S CA -0.505 57.753 58.200 0.097 0.000 1.099 425 S CB -0.608 62.657 63.200 0.108 0.000 0.991 425 S HN 0.378 nan 8.310 nan 0.000 0.491 426 F N 4.008 124.255 119.950 0.496 0.000 2.541 426 F HA 0.337 4.864 4.527 -0.000 0.000 0.378 426 F C 1.634 177.607 175.800 0.289 0.000 1.068 426 F CA 0.439 58.700 58.000 0.434 0.000 1.199 426 F CB 0.225 39.402 39.000 0.296 0.000 1.091 426 F HN 0.703 nan 8.300 nan 0.000 0.555 427 G N 1.862 110.899 108.800 0.396 0.000 2.597 427 G HA2 0.148 4.108 3.960 -0.000 0.000 0.194 427 G HA3 0.148 4.108 3.960 -0.000 0.000 0.194 427 G C 0.501 175.539 174.900 0.230 0.000 1.625 427 G CA -0.109 45.138 45.100 0.244 0.000 1.050 427 G HN 0.483 nan 8.290 nan 0.000 0.531 428 V N -0.037 119.970 119.914 0.155 0.000 3.398 428 V HA 0.218 4.338 4.120 -0.000 0.000 0.298 428 V C 0.416 176.576 176.094 0.109 0.000 1.496 428 V CA 0.134 62.505 62.300 0.119 0.000 1.044 428 V CB 0.034 31.894 31.823 0.061 0.000 0.880 428 V HN 0.581 nan 8.190 nan 0.000 0.443 429 E N 0.835 121.111 120.200 0.126 0.000 2.447 429 E HA 0.039 4.389 4.350 -0.000 0.000 0.259 429 E C -0.096 176.575 176.600 0.118 0.000 1.196 429 E CA 0.239 56.703 56.400 0.107 0.000 0.995 429 E CB 0.255 30.020 29.700 0.109 0.000 0.974 429 E HN 0.278 nan 8.360 nan 0.000 0.465 430 D N -0.050 120.405 120.400 0.093 0.000 2.425 430 D HA -0.026 4.614 4.640 -0.000 0.000 0.247 430 D C 0.210 176.591 176.300 0.134 0.000 1.147 430 D CA 0.064 54.126 54.000 0.102 0.000 0.879 430 D CB 0.329 41.168 40.800 0.065 0.000 1.179 430 D HN 0.322 nan 8.370 nan 0.000 0.456 431 F N 3.147 123.097 119.950 -0.001 0.000 2.043 431 F HA -0.282 4.245 4.527 -0.000 0.000 0.297 431 F C 1.741 177.528 175.800 -0.020 0.000 1.118 431 F CA 1.779 59.762 58.000 -0.029 0.000 1.202 431 F CB -0.281 38.685 39.000 -0.057 0.000 0.965 431 F HN 0.423 nan 8.300 nan 0.000 0.482 432 D N 0.328 120.600 120.400 -0.214 0.000 2.133 432 D HA -0.210 4.429 4.640 -0.000 0.000 0.195 432 D C 1.980 178.149 176.300 -0.219 0.000 0.997 432 D CA 1.769 55.588 54.000 -0.302 0.000 0.840 432 D CB -0.632 40.103 40.800 -0.107 0.000 0.947 432 D HN 0.378 nan 8.370 nan 0.000 0.452 433 D N 0.093 120.432 120.400 -0.100 0.000 2.097 433 D HA -0.075 4.565 4.640 -0.000 0.000 0.195 433 D C 2.438 178.707 176.300 -0.052 0.000 0.989 433 D CA 0.365 54.333 54.000 -0.053 0.000 0.827 433 D CB -0.269 40.528 40.800 -0.005 0.000 0.966 433 D HN 0.215 nan 8.370 nan 0.000 0.456 434 L N 0.719 121.920 121.223 -0.037 0.000 1.988 434 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 434 L C 2.542 179.368 176.870 -0.074 0.000 1.071 434 L CA 1.248 56.105 54.840 0.027 0.000 0.744 434 L CB -0.387 41.763 42.059 0.152 0.000 0.893 434 L HN -0.016 nan 8.230 nan 0.000 0.433 435 K N 0.429 120.652 120.400 -0.295 0.000 2.034 435 K HA -0.280 4.040 4.320 -0.000 0.000 0.214 435 K C 2.074 178.559 176.600 -0.191 0.000 1.051 435 K CA 1.884 57.951 56.287 -0.366 0.000 0.931 435 K CB -0.277 31.739 32.500 -0.807 0.000 0.715 435 K HN 0.275 nan 8.250 nan 0.000 0.446 436 A N 1.107 123.819 122.820 -0.180 0.000 1.948 436 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 436 A C 1.901 179.465 177.584 -0.033 0.000 1.177 436 A CA 2.274 54.256 52.037 -0.093 0.000 0.636 436 A CB -0.861 18.089 19.000 -0.083 0.000 0.815 436 A HN 0.659 nan 8.150 nan 0.000 0.449 437 D N -0.167 120.223 120.400 -0.017 0.000 2.084 437 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 437 D C 1.777 178.123 176.300 0.076 0.000 0.985 437 D CA 1.402 55.419 54.000 0.029 0.000 0.826 437 D CB -0.259 40.568 40.800 0.045 0.000 0.978 437 D HN 0.467 nan 8.370 nan 0.000 0.456 438 I N 0.216 120.837 120.570 0.085 0.000 2.208 438 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 438 I C 2.425 178.633 176.117 0.152 0.000 1.097 438 I CA 0.631 62.033 61.300 0.170 0.000 1.363 438 I CB -0.226 37.809 38.000 0.059 0.000 1.051 438 I HN 0.135 nan 8.210 nan 0.000 0.413 439 L N 0.196 121.450 121.223 0.052 0.000 1.988 439 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 439 L C 2.774 179.694 176.870 0.083 0.000 1.071 439 L CA 1.427 56.297 54.840 0.050 0.000 0.744 439 L CB -0.902 41.172 42.059 0.026 0.000 0.893 439 L HN 0.378 nan 8.230 nan 0.000 0.433 440 Q N 0.820 120.660 119.800 0.067 0.000 2.197 440 Q HA -0.259 4.081 4.340 -0.000 0.000 0.207 440 Q C 2.009 178.071 176.000 0.104 0.000 0.984 440 Q CA 2.212 58.055 55.803 0.067 0.000 0.869 440 Q CB -0.074 28.689 28.738 0.041 0.000 0.906 440 Q HN 0.507 nan 8.270 nan 0.000 0.426 441 A N 0.885 123.800 122.820 0.160 0.000 1.929 441 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 441 A C 2.220 180.022 177.584 0.364 0.000 1.176 441 A CA 0.838 53.024 52.037 0.249 0.000 0.628 441 A CB -0.559 18.595 19.000 0.256 0.000 0.816 441 A HN 0.423 nan 8.150 nan 0.000 0.444 442 L N -0.340 121.037 121.223 0.257 0.000 2.376 442 L HA -0.120 4.220 4.340 -0.000 0.000 0.219 442 L C 1.171 178.077 176.870 0.060 0.000 1.133 442 L CA 0.747 55.594 54.840 0.012 0.000 0.816 442 L CB -0.324 41.529 42.059 -0.344 0.000 0.933 442 L HN 0.301 nan 8.230 nan 0.000 0.449 443 D N -0.998 119.463 120.400 0.102 0.000 2.317 443 D HA -0.079 4.561 4.640 -0.000 0.000 0.211 443 D C 1.874 178.222 176.300 0.079 0.000 0.966 443 D CA 0.717 54.771 54.000 0.089 0.000 0.876 443 D CB 0.156 41.001 40.800 0.077 0.000 0.927 443 D HN 0.189 nan 8.370 nan 0.000 0.519 444 S N -0.237 115.521 115.700 0.096 0.000 2.631 444 S HA 0.181 4.651 4.470 -0.000 0.000 0.217 444 S C 1.006 175.656 174.600 0.084 0.000 0.958 444 S CA -0.139 58.111 58.200 0.084 0.000 0.920 444 S CB 0.574 63.828 63.200 0.089 0.000 0.776 444 S HN 0.157 nan 8.310 nan 0.000 0.517 445 I N 0.000 120.619 120.570 0.082 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.342 61.300 0.069 0.000 1.566 445 I CB 0.000 38.032 38.000 0.053 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494