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 2wqt_1_N DATA FIRST_RESID 0 DATA SEQUENCE LMTKHTLEQL AADLRRAAEQ GEAIAPLRDL IGIDNAEAAY AIQHINVQHD DATA SEQUENCE VAQGRRVVGR KVGLTHPKVQ QQLGVDQPDF GTLFADMCYG DNEIIPFSRV DATA SEQUENCE LQPRIEAEIA LVLNRDLPAT DITFDELYNA IEWVLPALEV VGSRIRDWSI DATA SEQUENCE QFVDTVADNA SCGVYVIGGP AQRPAGLDLK NCAMKMTRNN EEVSSGRGSE DATA SEQUENCE CLGHPLNAAV WLARKMASLG EPLRTGDIIL TGALGPMVAV NAGDRFEAHI DATA SEQUENCE EGIGSVAATF SS 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.895 176.870 0.042 0.000 1.165 0 L CA 0.000 54.863 54.840 0.038 0.000 0.813 0 L CB 0.000 42.076 42.059 0.029 0.000 0.961 1 M N 0.463 120.085 119.600 0.037 0.000 2.123 1 M HA -0.019 4.461 4.480 0.000 0.000 0.263 1 M C 2.146 178.478 176.300 0.053 0.000 1.069 1 M CA 2.519 57.843 55.300 0.039 0.000 1.133 1 M CB -1.107 31.511 32.600 0.030 0.000 1.356 1 M HN 0.378 nan 8.290 nan 0.000 0.415 2 T N -2.861 111.721 114.554 0.048 0.000 3.129 2 T HA 0.039 4.389 4.350 0.000 0.000 0.251 2 T C 1.598 176.329 174.700 0.052 0.000 1.117 2 T CA 0.365 62.493 62.100 0.047 0.000 1.034 2 T CB -0.003 68.884 68.868 0.033 0.000 0.968 2 T HN 0.308 nan 8.240 nan 0.000 0.526 3 K N 1.036 121.474 120.400 0.065 0.000 2.063 3 K HA -0.271 4.049 4.320 0.000 0.000 0.208 3 K C 2.272 178.919 176.600 0.079 0.000 1.048 3 K CA 1.667 57.994 56.287 0.066 0.000 0.928 3 K CB -0.340 32.202 32.500 0.070 0.000 0.713 3 K HN 0.498 nan 8.250 nan 0.000 0.442 4 H N 0.113 119.192 119.070 0.014 0.000 2.353 4 H HA -0.061 4.495 4.556 0.000 0.000 0.300 4 H C 1.510 176.842 175.328 0.006 0.000 1.090 4 H CA 2.514 58.569 56.048 0.010 0.000 1.327 4 H CB -0.372 29.395 29.762 0.008 0.000 1.383 4 H HN 0.248 nan 8.280 nan 0.000 0.508 5 T N 0.879 115.388 114.554 -0.074 0.000 2.788 5 T HA -0.115 4.235 4.350 0.000 0.000 0.268 5 T C 1.964 176.595 174.700 -0.115 0.000 1.044 5 T CA 1.176 63.204 62.100 -0.119 0.000 1.139 5 T CB -0.257 68.597 68.868 -0.024 0.000 0.867 5 T HN 0.102 nan 8.240 nan 0.000 0.454 6 L N 1.348 122.534 121.223 -0.061 0.000 2.046 6 L HA -0.016 4.324 4.340 0.000 0.000 0.208 6 L C 2.628 179.459 176.870 -0.064 0.000 1.077 6 L CA 1.531 56.345 54.840 -0.043 0.000 0.747 6 L CB -0.996 41.062 42.059 -0.001 0.000 0.896 6 L HN 0.198 nan 8.230 nan 0.000 0.432 7 E N -0.469 119.685 120.200 -0.077 0.000 2.085 7 E HA -0.256 4.094 4.350 0.000 0.000 0.194 7 E C 2.130 178.651 176.600 -0.132 0.000 0.994 7 E CA 1.180 57.529 56.400 -0.084 0.000 0.801 7 E CB -0.165 29.498 29.700 -0.062 0.000 0.743 7 E HN 0.625 nan 8.360 nan 0.000 0.453 8 Q N 0.209 119.884 119.800 -0.208 0.000 2.050 8 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 8 Q C 2.536 178.460 176.000 -0.127 0.000 0.980 8 Q CA 1.005 56.694 55.803 -0.191 0.000 0.840 8 Q CB -0.125 28.465 28.738 -0.247 0.000 0.898 8 Q HN 0.271 nan 8.270 nan 0.000 0.424 9 L N 0.025 121.180 121.223 -0.113 0.000 2.056 9 L HA -0.161 4.179 4.340 0.000 0.000 0.207 9 L C 2.543 179.358 176.870 -0.093 0.000 1.078 9 L CA 0.834 55.618 54.840 -0.092 0.000 0.749 9 L CB -0.659 41.352 42.059 -0.080 0.000 0.901 9 L HN 0.213 nan 8.230 nan 0.000 0.433 10 A N 0.322 123.088 122.820 -0.090 0.000 1.883 10 A HA -0.235 4.085 4.320 0.000 0.000 0.217 10 A C 2.544 180.056 177.584 -0.120 0.000 1.186 10 A CA 1.992 53.974 52.037 -0.093 0.000 0.624 10 A CB -0.749 18.207 19.000 -0.074 0.000 0.822 10 A HN 0.414 nan 8.150 nan 0.000 0.444 11 A N -0.140 122.606 122.820 -0.123 0.000 1.902 11 A HA -0.178 4.142 4.320 0.000 0.000 0.217 11 A C 1.773 179.290 177.584 -0.112 0.000 1.181 11 A CA 1.853 53.810 52.037 -0.133 0.000 0.623 11 A CB -0.607 18.326 19.000 -0.111 0.000 0.818 11 A HN 0.477 nan 8.150 nan 0.000 0.443 12 D N -0.160 120.181 120.400 -0.097 0.000 2.123 12 D HA -0.139 4.501 4.640 0.000 0.000 0.196 12 D C 1.761 178.007 176.300 -0.091 0.000 0.992 12 D CA 0.979 54.927 54.000 -0.086 0.000 0.833 12 D CB -0.327 40.425 40.800 -0.080 0.000 0.954 12 D HN 0.245 nan 8.370 nan 0.000 0.455 13 L N 0.931 122.094 121.223 -0.100 0.000 2.083 13 L HA -0.083 4.257 4.340 0.000 0.000 0.209 13 L C 2.381 179.190 176.870 -0.102 0.000 1.083 13 L CA 1.360 56.138 54.840 -0.103 0.000 0.752 13 L CB -0.649 41.348 42.059 -0.104 0.000 0.899 13 L HN -0.012 nan 8.230 nan 0.000 0.433 14 R N -1.084 119.347 120.500 -0.116 0.000 2.075 14 R HA -0.148 4.192 4.340 0.000 0.000 0.232 14 R C 2.331 178.573 176.300 -0.097 0.000 1.126 14 R CA 1.286 57.312 56.100 -0.124 0.000 0.963 14 R CB -0.277 29.908 30.300 -0.192 0.000 0.858 14 R HN 0.275 nan 8.270 nan 0.000 0.435 15 R N 0.638 121.084 120.500 -0.090 0.000 2.092 15 R HA -0.090 4.250 4.340 0.000 0.000 0.231 15 R C 2.190 178.452 176.300 -0.063 0.000 1.119 15 R CA 1.341 57.400 56.100 -0.069 0.000 0.970 15 R CB -0.207 30.055 30.300 -0.062 0.000 0.864 15 R HN 0.198 nan 8.270 nan 0.000 0.440 16 A N 0.850 123.627 122.820 -0.072 0.000 1.892 16 A HA -0.206 4.114 4.320 0.000 0.000 0.218 16 A C 2.364 179.907 177.584 -0.068 0.000 1.188 16 A CA 2.009 54.003 52.037 -0.072 0.000 0.631 16 A CB -0.955 17.992 19.000 -0.088 0.000 0.822 16 A HN 0.548 nan 8.150 nan 0.000 0.447 17 A N -0.502 122.276 122.820 -0.070 0.000 1.873 17 A HA -0.162 4.158 4.320 0.000 0.000 0.215 17 A C 1.906 179.462 177.584 -0.047 0.000 1.186 17 A CA 1.671 53.672 52.037 -0.060 0.000 0.616 17 A CB -0.618 18.347 19.000 -0.058 0.000 0.823 17 A HN 0.629 nan 8.150 nan 0.000 0.442 18 E N -0.579 119.593 120.200 -0.046 0.000 2.118 18 E HA -0.232 4.118 4.350 0.000 0.000 0.195 18 E C 2.080 178.663 176.600 -0.029 0.000 0.992 18 E CA 1.526 57.905 56.400 -0.035 0.000 0.804 18 E CB -0.117 29.561 29.700 -0.035 0.000 0.741 18 E HN 0.729 nan 8.360 nan 0.000 0.458 19 Q N -1.198 118.582 119.800 -0.033 0.000 2.384 19 Q HA 0.096 4.436 4.340 0.000 0.000 0.207 19 Q C 0.838 176.823 176.000 -0.026 0.000 0.904 19 Q CA 0.363 56.150 55.803 -0.027 0.000 0.933 19 Q CB 1.098 29.819 28.738 -0.029 0.000 1.077 19 Q HN 0.362 nan 8.270 nan 0.000 0.522 20 G N 2.059 110.838 108.800 -0.035 0.000 2.249 20 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 20 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 20 G C -0.420 174.458 174.900 -0.038 0.000 1.036 20 G CA 0.440 45.517 45.100 -0.039 0.000 0.824 20 G HN 0.321 nan 8.290 nan 0.000 0.504 21 E N -0.102 120.072 120.200 -0.042 0.000 2.216 21 E HA 0.610 4.960 4.350 0.000 0.000 0.260 21 E C 0.457 177.023 176.600 -0.056 0.000 0.880 21 E CA -0.220 56.156 56.400 -0.041 0.000 0.765 21 E CB 1.514 31.196 29.700 -0.031 0.000 1.174 21 E HN 0.607 nan 8.360 nan 0.000 0.417 22 A N 3.763 126.546 122.820 -0.062 0.000 2.407 22 A HA 0.505 4.825 4.320 0.000 0.000 0.248 22 A C 0.227 177.768 177.584 -0.073 0.000 1.082 22 A CA -0.297 51.690 52.037 -0.084 0.000 0.785 22 A CB 0.035 18.977 19.000 -0.096 0.000 1.020 22 A HN 0.691 nan 8.150 nan 0.000 0.489 23 I N -1.139 119.380 120.570 -0.085 0.000 3.076 23 I HA 0.814 4.984 4.170 0.000 0.000 0.313 23 I C 0.438 176.512 176.117 -0.071 0.000 1.053 23 I CA -1.155 60.102 61.300 -0.072 0.000 1.048 23 I CB 1.724 39.680 38.000 -0.073 0.000 1.264 23 I HN 0.649 nan 8.210 nan 0.000 0.498 24 A N 2.422 125.208 122.820 -0.057 0.000 2.386 24 A HA 0.551 4.871 4.320 0.000 0.000 0.248 24 A C -2.332 175.217 177.584 -0.059 0.000 1.082 24 A CA -1.169 50.839 52.037 -0.050 0.000 0.789 24 A CB -0.928 18.050 19.000 -0.036 0.000 1.025 24 A HN 0.635 nan 8.150 nan 0.000 0.490 25 P HA 0.034 nan 4.420 nan 0.000 0.265 25 P C 0.295 177.563 177.300 -0.053 0.000 1.187 25 P CA -0.114 62.952 63.100 -0.058 0.000 0.766 25 P CB 0.275 31.951 31.700 -0.041 0.000 0.820 26 L N 2.933 124.118 121.223 -0.063 0.000 2.509 26 L HA 0.047 4.387 4.340 0.000 0.000 0.222 26 L C 2.384 179.230 176.870 -0.041 0.000 1.123 26 L CA 1.046 55.852 54.840 -0.057 0.000 0.856 26 L CB -1.249 40.765 42.059 -0.075 0.000 0.985 26 L HN 0.426 nan 8.230 nan 0.000 0.456 27 R N 0.183 120.663 120.500 -0.034 0.000 2.096 27 R HA -0.213 4.127 4.340 0.000 0.000 0.240 27 R C 1.250 177.545 176.300 -0.007 0.000 1.139 27 R CA 2.199 58.290 56.100 -0.016 0.000 0.952 27 R CB -0.979 29.318 30.300 -0.005 0.000 0.854 27 R HN 0.319 nan 8.270 nan 0.000 0.436 28 D N 0.946 121.340 120.400 -0.009 0.000 2.224 28 D HA -0.077 4.563 4.640 0.000 0.000 0.205 28 D C 1.787 178.084 176.300 -0.005 0.000 0.965 28 D CA 0.776 54.774 54.000 -0.004 0.000 0.852 28 D CB -0.051 40.746 40.800 -0.005 0.000 0.947 28 D HN 0.174 nan 8.370 nan 0.000 0.494 29 L N 0.349 121.565 121.223 -0.012 0.000 2.240 29 L HA 0.070 4.410 4.340 0.000 0.000 0.211 29 L C 2.072 178.937 176.870 -0.008 0.000 1.106 29 L CA 0.857 55.689 54.840 -0.012 0.000 0.793 29 L CB -0.272 41.774 42.059 -0.022 0.000 0.927 29 L HN 0.252 nan 8.230 nan 0.000 0.446 30 I N -4.538 116.027 120.570 -0.008 0.000 4.035 30 I HA 0.525 4.695 4.170 0.000 0.000 0.321 30 I C 0.656 176.780 176.117 0.012 0.000 1.289 30 I CA 0.187 61.486 61.300 -0.001 0.000 1.236 30 I CB 0.091 38.086 38.000 -0.009 0.000 1.076 30 I HN 0.102 nan 8.210 nan 0.000 0.418 31 G N 2.484 111.292 108.800 0.012 0.000 3.209 31 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 31 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 31 G C -0.000 174.918 174.900 0.030 0.000 1.065 31 G CA -0.108 45.004 45.100 0.020 0.000 0.812 31 G HN 0.342 nan 8.290 nan 0.000 0.573 32 I N 0.455 121.043 120.570 0.030 0.000 2.315 32 I HA -0.144 4.026 4.170 0.000 0.000 0.251 32 I C 1.447 177.603 176.117 0.065 0.000 1.125 32 I CA 2.235 63.560 61.300 0.042 0.000 1.392 32 I CB 0.157 38.176 38.000 0.032 0.000 1.065 32 I HN 0.609 nan 8.210 nan 0.000 0.424 33 D N -0.519 119.913 120.400 0.054 0.000 2.980 33 D HA 0.069 4.709 4.640 0.000 0.000 0.333 33 D C -0.191 176.155 176.300 0.077 0.000 1.356 33 D CA -0.285 53.753 54.000 0.064 0.000 0.847 33 D CB -0.824 39.988 40.800 0.019 0.000 1.122 33 D HN 0.086 nan 8.370 nan 0.000 0.475 34 N N 1.003 119.754 118.700 0.086 0.000 3.083 34 N HA 0.276 5.016 4.740 0.000 0.000 0.260 34 N C 1.036 176.623 175.510 0.129 0.000 1.163 34 N CA -0.173 52.930 53.050 0.088 0.000 1.060 34 N CB 0.830 39.351 38.487 0.057 0.000 1.345 34 N HN 0.222 nan 8.380 nan 0.000 0.515 35 A N 1.942 124.881 122.820 0.198 0.000 1.902 35 A HA -0.178 4.142 4.320 0.000 0.000 0.217 35 A C 1.952 179.706 177.584 0.284 0.000 1.181 35 A CA 1.523 53.752 52.037 0.320 0.000 0.623 35 A CB -0.480 18.781 19.000 0.435 0.000 0.818 35 A HN 0.713 nan 8.150 nan 0.000 0.443 36 E N -0.126 120.204 120.200 0.217 0.000 2.097 36 E HA -0.186 4.164 4.350 0.000 0.000 0.196 36 E C 2.079 178.765 176.600 0.144 0.000 1.000 36 E CA 1.336 57.845 56.400 0.182 0.000 0.804 36 E CB -0.282 29.484 29.700 0.111 0.000 0.740 36 E HN 0.552 nan 8.360 nan 0.000 0.454 37 A N 1.029 123.905 122.820 0.094 0.000 1.898 37 A HA -0.032 4.288 4.320 0.000 0.000 0.216 37 A C 2.420 180.016 177.584 0.021 0.000 1.181 37 A CA 1.679 53.748 52.037 0.053 0.000 0.620 37 A CB -0.826 18.195 19.000 0.034 0.000 0.819 37 A HN 0.428 nan 8.150 nan 0.000 0.442 38 A N -1.257 121.548 122.820 -0.024 0.000 1.883 38 A HA -0.160 4.160 4.320 0.000 0.000 0.217 38 A C 2.108 179.575 177.584 -0.195 0.000 1.186 38 A CA 1.663 53.606 52.037 -0.157 0.000 0.624 38 A CB -0.920 17.911 19.000 -0.281 0.000 0.822 38 A HN 0.624 nan 8.150 nan 0.000 0.444 39 Y N -0.310 119.951 120.300 -0.065 0.000 2.293 39 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 39 Y C 2.872 178.776 175.900 0.006 0.000 1.137 39 Y CA 0.854 58.910 58.100 -0.074 0.000 1.202 39 Y CB -0.182 38.246 38.460 -0.053 0.000 0.990 39 Y HN 0.368 nan 8.280 nan 0.000 0.537 40 A N 0.173 123.090 122.820 0.161 0.000 1.930 40 A HA -0.156 4.164 4.320 0.000 0.000 0.217 40 A C 2.141 179.803 177.584 0.130 0.000 1.175 40 A CA 1.552 53.674 52.037 0.142 0.000 0.627 40 A CB -0.933 18.123 19.000 0.094 0.000 0.815 40 A HN 0.488 nan 8.150 nan 0.000 0.443 41 I N -0.643 119.959 120.570 0.053 0.000 2.179 41 I HA -0.315 3.855 4.170 0.000 0.000 0.242 41 I C 2.808 178.939 176.117 0.023 0.000 1.088 41 I CA 1.820 63.128 61.300 0.012 0.000 1.357 41 I CB -0.383 37.591 38.000 -0.044 0.000 1.051 41 I HN 0.519 nan 8.210 nan 0.000 0.409 42 Q N 0.359 120.168 119.800 0.014 0.000 2.096 42 Q HA -0.319 4.021 4.340 0.000 0.000 0.204 42 Q C 2.258 178.335 176.000 0.128 0.000 0.982 42 Q CA 2.136 57.960 55.803 0.035 0.000 0.850 42 Q CB -0.159 28.571 28.738 -0.014 0.000 0.901 42 Q HN 0.559 nan 8.270 nan 0.000 0.422 43 H N 0.289 119.414 119.070 0.091 0.000 2.321 43 H HA -0.113 4.443 4.556 0.000 0.000 0.300 43 H C 1.929 177.319 175.328 0.103 0.000 1.087 43 H CA 2.070 58.190 56.048 0.119 0.000 1.319 43 H CB -0.110 29.726 29.762 0.123 0.000 1.379 43 H HN 0.253 nan 8.280 nan 0.000 0.501 44 I N 0.765 121.395 120.570 0.100 0.000 2.118 44 I HA -0.324 3.846 4.170 0.000 0.000 0.241 44 I C 1.804 177.931 176.117 0.017 0.000 1.070 44 I CA 1.456 62.779 61.300 0.039 0.000 1.327 44 I CB -1.054 36.973 38.000 0.044 0.000 1.034 44 I HN 0.414 nan 8.210 nan 0.000 0.405 45 N N 0.665 119.378 118.700 0.022 0.000 2.244 45 N HA -0.083 4.657 4.740 0.000 0.000 0.183 45 N C 2.011 177.582 175.510 0.102 0.000 1.016 45 N CA 0.796 53.864 53.050 0.030 0.000 0.866 45 N CB -0.361 38.125 38.487 -0.001 0.000 0.980 45 N HN 0.178 nan 8.380 nan 0.000 0.430 46 V N 1.023 121.010 119.914 0.122 0.000 2.358 46 V HA -0.194 3.926 4.120 0.000 0.000 0.246 46 V C 2.408 178.580 176.094 0.130 0.000 1.047 46 V CA 1.448 63.891 62.300 0.239 0.000 1.035 46 V CB -0.436 31.497 31.823 0.183 0.000 0.658 46 V HN 0.194 nan 8.190 nan 0.000 0.452 47 Q N -0.364 119.410 119.800 -0.044 0.000 2.084 47 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 47 Q C 2.114 178.126 176.000 0.019 0.000 0.978 47 Q CA 2.208 57.969 55.803 -0.071 0.000 0.844 47 Q CB -0.567 28.058 28.738 -0.190 0.000 0.898 47 Q HN 0.859 nan 8.270 nan 0.000 0.426 48 H N -0.309 118.736 119.070 -0.042 0.000 2.321 48 H HA -0.112 4.444 4.556 0.000 0.000 0.300 48 H C 1.157 176.454 175.328 -0.051 0.000 1.087 48 H CA 2.044 58.069 56.048 -0.038 0.000 1.319 48 H CB 0.114 29.853 29.762 -0.039 0.000 1.379 48 H HN 0.243 nan 8.280 nan 0.000 0.501 49 D N -0.434 120.006 120.400 0.068 0.000 2.144 49 D HA -0.119 4.521 4.640 0.000 0.000 0.200 49 D C 2.394 178.635 176.300 -0.097 0.000 0.978 49 D CA 1.032 54.980 54.000 -0.086 0.000 0.833 49 D CB -0.270 40.355 40.800 -0.292 0.000 0.961 49 D HN 0.269 nan 8.370 nan 0.000 0.470 50 V N 1.247 121.169 119.914 0.013 0.000 2.407 50 V HA -0.214 3.906 4.120 0.000 0.000 0.248 50 V C 2.443 178.524 176.094 -0.022 0.000 1.055 50 V CA 1.679 64.007 62.300 0.047 0.000 1.049 50 V CB -0.727 31.154 31.823 0.096 0.000 0.662 50 V HN 0.192 nan 8.190 nan 0.000 0.455 51 A N -0.561 122.218 122.820 -0.067 0.000 2.070 51 A HA -0.240 4.080 4.320 0.000 0.000 0.220 51 A C 1.984 179.496 177.584 -0.121 0.000 1.159 51 A CA 1.502 53.480 52.037 -0.099 0.000 0.656 51 A CB -0.368 18.547 19.000 -0.142 0.000 0.800 51 A HN 0.702 nan 8.150 nan 0.000 0.453 52 Q N -1.501 118.213 119.800 -0.144 0.000 2.280 52 Q HA 0.331 4.671 4.340 0.000 0.000 0.202 52 Q C 0.954 176.906 176.000 -0.081 0.000 0.903 52 Q CA 0.269 55.998 55.803 -0.123 0.000 0.948 52 Q CB 0.239 28.891 28.738 -0.143 0.000 1.058 52 Q HN 0.813 nan 8.270 nan 0.000 0.493 53 G N 1.907 110.673 108.800 -0.057 0.000 2.157 53 G HA2 -0.305 3.655 3.960 0.000 0.000 0.248 53 G HA3 -0.305 3.655 3.960 0.000 0.000 0.248 53 G C 0.094 174.984 174.900 -0.016 0.000 0.979 53 G CA -0.228 44.855 45.100 -0.028 0.000 0.650 53 G HN 0.286 nan 8.290 nan 0.000 0.529 54 R N 0.453 120.926 120.500 -0.045 0.000 2.489 54 R HA 0.388 4.728 4.340 0.000 0.000 0.287 54 R C 0.681 177.080 176.300 0.164 0.000 1.053 54 R CA -0.297 55.779 56.100 -0.041 0.000 1.036 54 R CB 0.286 30.386 30.300 -0.334 0.000 0.966 54 R HN 0.338 nan 8.270 nan 0.000 0.432 55 R N 3.766 124.408 120.500 0.236 0.000 2.229 55 R HA 0.191 4.531 4.340 0.000 0.000 0.332 55 R C -0.927 175.552 176.300 0.299 0.000 0.989 55 R CA -0.558 55.679 56.100 0.230 0.000 0.842 55 R CB 1.057 31.430 30.300 0.121 0.000 1.119 55 R HN 0.342 nan 8.270 nan 0.000 0.456 56 V N 6.305 126.321 119.914 0.169 0.000 2.521 56 V HA -0.012 4.108 4.120 0.000 0.000 0.286 56 V C 1.166 177.244 176.094 -0.027 0.000 1.034 56 V CA 0.202 62.459 62.300 -0.071 0.000 1.045 56 V CB 1.297 33.049 31.823 -0.117 0.000 0.974 56 V HN 0.814 nan 8.190 nan 0.000 0.480 57 V N 1.673 121.558 119.914 -0.048 0.000 3.604 57 V HA 0.813 4.933 4.120 0.000 0.000 0.277 57 V C 0.681 176.755 176.094 -0.033 0.000 1.399 57 V CA 0.842 63.143 62.300 0.002 0.000 1.034 57 V CB -0.038 31.831 31.823 0.076 0.000 0.824 57 V HN 1.113 nan 8.190 nan 0.000 0.439 58 G N 0.322 109.069 108.800 -0.089 0.000 2.360 58 G HA2 0.473 4.433 3.960 0.000 0.000 0.276 58 G HA3 0.473 4.433 3.960 0.000 0.000 0.276 58 G C -1.759 173.072 174.900 -0.114 0.000 1.256 58 G CA -0.843 44.199 45.100 -0.096 0.000 0.890 58 G HN 0.255 nan 8.290 nan 0.000 0.486 59 R N -0.151 120.296 120.500 -0.089 0.000 2.867 59 R HA 0.668 5.008 4.340 0.000 0.000 0.268 59 R C -0.901 175.392 176.300 -0.011 0.000 1.014 59 R CA -0.930 55.154 56.100 -0.027 0.000 0.946 59 R CB 2.119 32.403 30.300 -0.027 0.000 1.208 59 R HN 0.693 nan 8.270 nan 0.000 0.477 60 K N 1.433 121.876 120.400 0.072 0.000 2.270 60 K HA 0.376 4.696 4.320 0.000 0.000 0.255 60 K C -1.151 175.556 176.600 0.177 0.000 0.936 60 K CA -0.509 55.820 56.287 0.069 0.000 0.809 60 K CB 1.883 34.406 32.500 0.038 0.000 1.131 60 K HN 0.329 nan 8.250 nan 0.000 0.427 61 V N 2.824 122.829 119.914 0.152 0.000 2.427 61 V HA 0.554 4.674 4.120 0.000 0.000 0.286 61 V C 0.683 176.841 176.094 0.108 0.000 1.034 61 V CA -0.523 61.889 62.300 0.188 0.000 0.893 61 V CB 1.236 33.166 31.823 0.178 0.000 0.982 61 V HN 0.918 nan 8.190 nan 0.000 0.452 62 G N 2.743 111.598 108.800 0.092 0.000 2.685 62 G HA2 0.631 4.591 3.960 0.000 0.000 0.298 62 G HA3 0.631 4.591 3.960 0.000 0.000 0.298 62 G C -0.369 174.548 174.900 0.027 0.000 1.277 62 G CA -1.172 43.962 45.100 0.056 0.000 0.986 62 G HN 0.890 nan 8.290 nan 0.000 0.487 63 L N -0.510 120.738 121.223 0.041 0.000 3.713 63 L HA -0.240 4.100 4.340 0.000 0.000 0.499 63 L C 1.645 178.531 176.870 0.027 0.000 1.281 63 L CA 0.509 55.378 54.840 0.049 0.000 0.796 63 L CB -2.189 39.922 42.059 0.085 0.000 1.535 63 L HN 0.801 nan 8.230 nan 0.000 0.851 64 T N -5.620 108.986 114.554 0.087 0.000 3.060 64 T HA 0.066 4.416 4.350 0.000 0.000 0.249 64 T C 0.784 175.537 174.700 0.090 0.000 1.079 64 T CA 0.107 62.240 62.100 0.055 0.000 1.013 64 T CB -0.014 68.890 68.868 0.059 0.000 0.975 64 T HN 0.544 nan 8.240 nan 0.000 0.518 65 H N 2.226 121.281 119.070 -0.026 0.000 2.668 65 H HA 0.187 4.743 4.556 0.000 0.000 0.303 65 H C -1.822 173.494 175.328 -0.020 0.000 1.074 65 H CA -2.124 53.913 56.048 -0.018 0.000 1.406 65 H CB 1.769 31.524 29.762 -0.011 0.000 1.442 65 H HN 0.109 nan 8.280 nan 0.000 0.482 66 P HA -0.124 nan 4.420 nan 0.000 0.222 66 P C 1.405 178.727 177.300 0.037 0.000 1.147 66 P CA 1.145 64.259 63.100 0.023 0.000 0.790 66 P CB 0.362 32.060 31.700 -0.004 0.000 0.780 67 K N -0.326 120.112 120.400 0.063 0.000 1.973 67 K HA -0.107 4.213 4.320 0.000 0.000 0.212 67 K C 1.857 178.484 176.600 0.045 0.000 1.047 67 K CA 1.526 57.844 56.287 0.052 0.000 0.937 67 K CB -0.845 31.694 32.500 0.064 0.000 0.721 67 K HN -0.091 nan 8.250 nan 0.000 0.440 68 V N 1.751 121.700 119.914 0.058 0.000 2.469 68 V HA -0.290 3.830 4.120 0.000 0.000 0.251 68 V C 2.258 178.380 176.094 0.046 0.000 1.064 68 V CA 1.710 64.032 62.300 0.038 0.000 1.066 68 V CB -0.578 31.254 31.823 0.014 0.000 0.667 68 V HN 0.392 nan 8.190 nan 0.000 0.461 69 Q N -0.793 119.033 119.800 0.043 0.000 2.050 69 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 69 Q C 2.514 178.519 176.000 0.008 0.000 0.980 69 Q CA 1.495 57.312 55.803 0.023 0.000 0.840 69 Q CB -0.219 28.518 28.738 -0.002 0.000 0.898 69 Q HN 0.559 nan 8.270 nan 0.000 0.424 70 Q N 0.692 120.496 119.800 0.008 0.000 2.020 70 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 70 Q C 1.818 177.823 176.000 0.009 0.000 0.982 70 Q CA 1.347 57.151 55.803 0.002 0.000 0.838 70 Q CB -0.490 28.251 28.738 0.004 0.000 0.899 70 Q HN 0.453 nan 8.270 nan 0.000 0.423 71 Q N -0.127 119.684 119.800 0.018 0.000 2.576 71 Q HA -0.145 4.195 4.340 0.000 0.000 0.218 71 Q C 0.245 176.265 176.000 0.032 0.000 0.983 71 Q CA 0.677 56.493 55.803 0.022 0.000 0.920 71 Q CB 0.218 28.969 28.738 0.022 0.000 0.973 71 Q HN 0.165 nan 8.270 nan 0.000 0.528 72 L N -1.585 119.661 121.223 0.037 0.000 3.259 72 L HA 0.339 4.679 4.340 0.000 0.000 0.292 72 L C 0.823 177.715 176.870 0.036 0.000 1.219 72 L CA 0.810 55.686 54.840 0.060 0.000 1.035 72 L CB 1.248 43.372 42.059 0.108 0.000 1.424 72 L HN 0.212 nan 8.230 nan 0.000 0.603 73 G N -0.041 108.759 108.800 -0.000 0.000 2.141 73 G HA2 -0.182 3.778 3.960 0.000 0.000 0.242 73 G HA3 -0.182 3.778 3.960 0.000 0.000 0.242 73 G C 0.118 174.967 174.900 -0.086 0.000 0.982 73 G CA 0.223 45.305 45.100 -0.030 0.000 0.662 73 G HN 0.339 nan 8.290 nan 0.000 0.527 74 V N -2.931 116.918 119.914 -0.109 0.000 3.141 74 V HA 0.884 5.004 4.120 0.000 0.000 0.312 74 V C 0.322 176.348 176.094 -0.113 0.000 1.157 74 V CA -0.135 62.054 62.300 -0.184 0.000 1.041 74 V CB 2.098 33.672 31.823 -0.416 0.000 1.071 74 V HN 0.236 nan 8.190 nan 0.000 0.441 75 D N -1.470 118.862 120.400 -0.113 0.000 2.503 75 D HA 0.185 4.825 4.640 0.000 0.000 0.218 75 D C 0.285 176.542 176.300 -0.072 0.000 1.183 75 D CA -0.070 53.889 54.000 -0.068 0.000 0.827 75 D CB 0.349 41.125 40.800 -0.039 0.000 1.034 75 D HN 0.467 nan 8.370 nan 0.000 0.510 76 Q N 0.926 120.664 119.800 -0.103 0.000 2.257 76 Q HA 0.408 4.748 4.340 0.000 0.000 0.262 76 Q C -2.362 173.541 176.000 -0.162 0.000 0.997 76 Q CA -1.701 54.050 55.803 -0.086 0.000 0.873 76 Q CB 2.615 31.380 28.738 0.046 0.000 1.312 76 Q HN 0.108 nan 8.270 nan 0.000 0.450 77 P HA 0.274 nan 4.420 nan 0.000 0.341 77 P C -0.821 176.377 177.300 -0.170 0.000 1.332 77 P CA -0.142 62.691 63.100 -0.445 0.000 0.769 77 P CB 0.782 31.984 31.700 -0.831 0.000 1.726 78 D N -2.327 118.015 120.400 -0.098 0.000 2.753 78 D HA 0.529 5.169 4.640 0.000 0.000 0.224 78 D C -1.559 175.015 176.300 0.458 0.000 1.213 78 D CA -0.428 53.727 54.000 0.257 0.000 0.833 78 D CB 1.279 42.136 40.800 0.095 0.000 1.607 78 D HN 0.264 nan 8.370 nan 0.000 0.463 79 F N 0.239 120.472 119.950 0.471 0.000 2.588 79 F HA 0.920 5.447 4.527 0.000 0.000 0.314 79 F C -0.327 175.615 175.800 0.237 0.000 1.069 79 F CA -0.664 57.548 58.000 0.353 0.000 0.931 79 F CB 1.885 41.111 39.000 0.377 0.000 1.260 79 F HN 0.320 nan 8.300 nan 0.000 0.465 80 G N 0.548 109.563 108.800 0.359 0.000 2.658 80 G HA2 0.580 4.540 3.960 0.000 0.000 0.292 80 G HA3 0.580 4.540 3.960 0.000 0.000 0.292 80 G C -1.794 173.263 174.900 0.260 0.000 1.320 80 G CA -1.102 44.121 45.100 0.205 0.000 0.933 80 G HN 0.743 nan 8.290 nan 0.000 0.476 81 T N 0.998 115.632 114.554 0.132 0.000 2.795 81 T HA 0.539 4.889 4.350 0.000 0.000 0.282 81 T C -0.015 174.570 174.700 -0.192 0.000 0.980 81 T CA -0.164 61.913 62.100 -0.039 0.000 1.012 81 T CB 1.073 69.875 68.868 -0.109 0.000 0.936 81 T HN 0.281 nan 8.240 nan 0.000 0.457 82 L N 3.342 124.413 121.223 -0.253 0.000 2.309 82 L HA 0.615 4.955 4.340 0.000 0.000 0.282 82 L C -0.826 175.861 176.870 -0.304 0.000 1.036 82 L CA -0.833 53.915 54.840 -0.153 0.000 0.806 82 L CB 0.833 42.829 42.059 -0.104 0.000 1.220 82 L HN 0.540 nan 8.230 nan 0.000 0.429 83 F N 0.147 120.193 119.950 0.161 0.000 2.492 83 F HA 0.471 4.998 4.527 0.000 0.000 0.327 83 F C 1.168 177.039 175.800 0.117 0.000 1.079 83 F CA -0.504 57.563 58.000 0.112 0.000 0.967 83 F CB 1.772 40.815 39.000 0.072 0.000 1.169 83 F HN 0.551 nan 8.300 nan 0.000 0.472 84 A N 1.172 124.148 122.820 0.260 0.000 1.927 84 A HA -0.296 4.024 4.320 0.000 0.000 0.220 84 A C 1.696 179.298 177.584 0.032 0.000 1.185 84 A CA 2.452 54.565 52.037 0.128 0.000 0.639 84 A CB -1.274 17.777 19.000 0.085 0.000 0.820 84 A HN 0.918 nan 8.150 nan 0.000 0.451 85 D N -1.353 119.071 120.400 0.041 0.000 2.378 85 D HA -0.065 4.575 4.640 0.000 0.000 0.222 85 D C 1.481 177.707 176.300 -0.123 0.000 0.980 85 D CA 0.921 54.880 54.000 -0.069 0.000 0.907 85 D CB -0.394 40.375 40.800 -0.052 0.000 0.899 85 D HN 0.502 nan 8.370 nan 0.000 0.527 86 M N -0.184 119.406 119.600 -0.017 0.000 2.558 86 M HA 0.081 4.561 4.480 0.000 0.000 0.255 86 M C 0.348 176.399 176.300 -0.415 0.000 1.113 86 M CA -0.053 55.234 55.300 -0.021 0.000 1.097 86 M CB 0.464 33.226 32.600 0.270 0.000 1.426 86 M HN 0.180 nan 8.290 nan 0.000 0.488 87 C N 1.626 120.560 119.300 -0.611 0.000 2.303 87 C HA 0.315 4.775 4.460 0.000 0.000 0.341 87 C C -0.478 174.149 174.990 -0.606 0.000 1.244 87 C CA -0.778 57.694 59.018 -0.910 0.000 1.765 87 C CB -1.054 26.346 27.740 -0.567 0.000 2.379 87 C HN 0.296 nan 8.230 nan 0.000 0.530 88 Y N 3.593 123.663 120.300 -0.383 0.000 2.361 88 Y HA 0.524 5.074 4.550 0.000 0.000 0.332 88 Y C 1.111 176.916 175.900 -0.158 0.000 1.101 88 Y CA 0.317 58.291 58.100 -0.211 0.000 1.137 88 Y CB 1.333 39.685 38.460 -0.181 0.000 1.207 88 Y HN 0.853 nan 8.280 nan 0.000 0.463 89 G N 0.977 109.792 108.800 0.025 0.000 2.572 89 G HA2 0.097 4.057 3.960 0.000 0.000 0.261 89 G HA3 0.097 4.057 3.960 0.000 0.000 0.261 89 G C -0.817 174.094 174.900 0.018 0.000 1.197 89 G CA -0.550 44.551 45.100 0.002 0.000 0.870 89 G HN 0.625 nan 8.290 nan 0.000 0.548 90 D N -0.669 119.730 120.400 -0.001 0.000 2.525 90 D HA -0.103 4.537 4.640 0.000 0.000 0.235 90 D C 1.111 177.405 176.300 -0.010 0.000 1.137 90 D CA 0.965 54.961 54.000 -0.006 0.000 0.868 90 D CB -0.029 40.761 40.800 -0.017 0.000 1.180 90 D HN 0.665 nan 8.370 nan 0.000 0.465 91 N N 1.137 119.827 118.700 -0.017 0.000 2.747 91 N HA -0.241 4.499 4.740 0.000 0.000 0.249 91 N C -0.596 174.898 175.510 -0.026 0.000 1.107 91 N CA 0.382 53.419 53.050 -0.021 0.000 0.707 91 N CB -0.428 38.050 38.487 -0.015 0.000 1.054 91 N HN 0.592 nan 8.380 nan 0.000 0.555 92 E N -0.070 120.110 120.200 -0.033 0.000 2.267 92 E HA 0.517 4.867 4.350 0.000 0.000 0.258 92 E C -0.068 176.473 176.600 -0.098 0.000 1.074 92 E CA -0.645 55.741 56.400 -0.022 0.000 0.915 92 E CB 0.947 30.685 29.700 0.064 0.000 1.186 92 E HN 0.222 nan 8.360 nan 0.000 0.439 93 I N 2.315 122.835 120.570 -0.084 0.000 2.321 93 I HA 0.261 4.431 4.170 0.000 0.000 0.291 93 I C -0.501 175.467 176.117 -0.247 0.000 0.998 93 I CA -0.323 60.889 61.300 -0.146 0.000 1.227 93 I CB 0.980 38.946 38.000 -0.056 0.000 1.368 93 I HN 0.296 nan 8.210 nan 0.000 0.466 94 I N 8.427 128.708 120.570 -0.482 0.000 2.336 94 I HA 0.305 4.475 4.170 0.000 0.000 0.292 94 I C -2.227 173.773 176.117 -0.195 0.000 0.991 94 I CA -2.082 58.841 61.300 -0.628 0.000 1.227 94 I CB 1.145 38.500 38.000 -1.075 0.000 1.366 94 I HN 0.234 nan 8.210 nan 0.000 0.466 95 P HA -0.049 nan 4.420 nan 0.000 0.263 95 P C 0.402 177.831 177.300 0.214 0.000 1.195 95 P CA 0.039 63.203 63.100 0.107 0.000 0.762 95 P CB 0.305 32.064 31.700 0.097 0.000 0.799 96 F N 3.880 123.927 119.950 0.163 0.000 2.202 96 F HA -0.228 4.299 4.527 0.000 0.000 0.301 96 F C 1.950 177.824 175.800 0.124 0.000 1.082 96 F CA 2.239 60.361 58.000 0.204 0.000 1.313 96 F CB -0.425 38.659 39.000 0.140 0.000 1.024 96 F HN 0.268 nan 8.300 nan 0.000 0.495 97 S N -0.399 115.341 115.700 0.067 0.000 2.515 97 S HA -0.127 4.343 4.470 0.000 0.000 0.231 97 S C 1.962 176.533 174.600 -0.049 0.000 0.987 97 S CA 0.598 58.778 58.200 -0.034 0.000 0.936 97 S CB -0.515 62.721 63.200 0.058 0.000 0.766 97 S HN 0.444 nan 8.310 nan 0.000 0.528 98 R N 1.818 122.317 120.500 -0.002 0.000 2.091 98 R HA 0.031 4.371 4.340 0.000 0.000 0.238 98 R C 0.001 176.298 176.300 -0.005 0.000 1.136 98 R CA 1.281 57.397 56.100 0.026 0.000 0.959 98 R CB -0.550 29.800 30.300 0.084 0.000 0.856 98 R HN 0.349 nan 8.270 nan 0.000 0.437 99 V N 1.835 121.720 119.914 -0.048 0.000 2.417 99 V HA 0.276 4.396 4.120 0.000 0.000 0.291 99 V C -0.751 175.266 176.094 -0.128 0.000 1.024 99 V CA -1.088 61.184 62.300 -0.045 0.000 0.861 99 V CB 1.478 33.313 31.823 0.020 0.000 0.985 99 V HN 0.142 nan 8.190 nan 0.000 0.436 100 L N 5.672 126.840 121.223 -0.091 0.000 2.361 100 L HA 0.354 4.694 4.340 0.000 0.000 0.278 100 L C 0.640 177.477 176.870 -0.055 0.000 1.113 100 L CA 0.682 55.461 54.840 -0.102 0.000 0.849 100 L CB 0.000 42.001 42.059 -0.096 0.000 1.155 100 L HN 0.860 nan 8.230 nan 0.000 0.452 101 Q N 3.949 123.731 119.800 -0.031 0.000 2.457 101 Q HA -0.151 4.189 4.340 0.000 0.000 0.333 101 Q C -2.231 173.927 176.000 0.263 0.000 1.448 101 Q CA 0.131 56.019 55.803 0.142 0.000 0.891 101 Q CB -1.391 27.489 28.738 0.238 0.000 1.142 101 Q HN 0.519 nan 8.270 nan 0.000 0.375 102 P HA 0.347 nan 4.420 nan 0.000 0.279 102 P C -0.498 176.768 177.300 -0.057 0.000 1.239 102 P CA -0.109 62.993 63.100 0.003 0.000 0.789 102 P CB 1.014 32.607 31.700 -0.178 0.000 0.933 103 R N 1.694 122.154 120.500 -0.067 0.000 2.725 103 R HA 0.593 4.933 4.340 0.000 0.000 0.277 103 R C -0.511 175.673 176.300 -0.193 0.000 0.987 103 R CA -0.711 55.260 56.100 -0.215 0.000 0.901 103 R CB 1.147 31.223 30.300 -0.372 0.000 1.207 103 R HN 0.397 nan 8.270 nan 0.000 0.463 104 I N -0.793 119.591 120.570 -0.310 0.000 2.562 104 I HA 0.566 4.736 4.170 0.000 0.000 0.301 104 I C -0.270 175.730 176.117 -0.195 0.000 1.003 104 I CA -0.743 60.398 61.300 -0.266 0.000 1.127 104 I CB 1.629 39.350 38.000 -0.465 0.000 1.304 104 I HN 0.596 nan 8.210 nan 0.000 0.446 105 E N 3.004 123.145 120.200 -0.099 0.000 2.383 105 E HA 0.851 5.201 4.350 0.000 0.000 0.275 105 E C -1.537 175.061 176.600 -0.004 0.000 0.918 105 E CA -1.433 54.936 56.400 -0.053 0.000 0.764 105 E CB 2.061 31.731 29.700 -0.049 0.000 1.252 105 E HN 0.789 nan 8.360 nan 0.000 0.449 106 A N 2.036 124.869 122.820 0.022 0.000 2.310 106 A HA 0.510 4.830 4.320 0.000 0.000 0.299 106 A C -0.402 177.211 177.584 0.049 0.000 1.147 106 A CA -0.378 51.686 52.037 0.045 0.000 0.818 106 A CB 0.610 19.645 19.000 0.059 0.000 1.096 106 A HN 0.656 nan 8.150 nan 0.000 0.495 107 E N 0.962 121.192 120.200 0.050 0.000 2.429 107 E HA 0.444 4.794 4.350 0.000 0.000 0.276 107 E C -1.468 175.158 176.600 0.043 0.000 0.953 107 E CA -0.661 55.767 56.400 0.048 0.000 0.787 107 E CB 2.111 31.837 29.700 0.044 0.000 1.307 107 E HN 0.581 nan 8.360 nan 0.000 0.458 108 I N 1.555 122.147 120.570 0.036 0.000 2.336 108 I HA 0.385 4.555 4.170 0.000 0.000 0.292 108 I C -0.266 175.869 176.117 0.030 0.000 0.991 108 I CA -0.343 60.977 61.300 0.034 0.000 1.227 108 I CB 1.360 39.375 38.000 0.025 0.000 1.366 108 I HN 0.465 nan 8.210 nan 0.000 0.466 109 A N 7.911 130.753 122.820 0.037 0.000 2.305 109 A HA 0.853 5.173 4.320 0.000 0.000 0.322 109 A C -0.757 176.855 177.584 0.048 0.000 1.187 109 A CA -0.497 51.557 52.037 0.028 0.000 0.825 109 A CB 0.757 19.776 19.000 0.031 0.000 1.164 109 A HN 0.677 nan 8.150 nan 0.000 0.498 110 L N 2.248 123.492 121.223 0.035 0.000 2.346 110 L HA 0.650 4.990 4.340 0.000 0.000 0.274 110 L C -0.785 176.122 176.870 0.061 0.000 1.007 110 L CA -1.013 53.858 54.840 0.051 0.000 0.818 110 L CB 1.972 44.038 42.059 0.011 0.000 1.284 110 L HN 0.410 nan 8.230 nan 0.000 0.424 111 V N 3.377 123.358 119.914 0.111 0.000 2.628 111 V HA 0.476 4.596 4.120 0.000 0.000 0.306 111 V C -0.032 176.102 176.094 0.065 0.000 1.045 111 V CA -0.580 61.790 62.300 0.118 0.000 0.905 111 V CB 2.117 34.084 31.823 0.241 0.000 0.997 111 V HN 0.493 nan 8.190 nan 0.000 0.436 112 L N 3.796 125.038 121.223 0.032 0.000 2.322 112 L HA 0.507 4.847 4.340 0.000 0.000 0.279 112 L C 1.129 177.992 176.870 -0.012 0.000 1.036 112 L CA -0.663 54.174 54.840 -0.006 0.000 0.807 112 L CB 1.200 43.246 42.059 -0.020 0.000 1.226 112 L HN 0.638 nan 8.230 nan 0.000 0.433 113 N N 2.331 121.008 118.700 -0.038 0.000 2.331 113 N HA -0.057 4.683 4.740 0.000 0.000 0.180 113 N C 0.348 175.841 175.510 -0.029 0.000 1.019 113 N CA 0.670 53.695 53.050 -0.042 0.000 0.881 113 N CB 0.053 38.505 38.487 -0.058 0.000 0.972 113 N HN 0.613 nan 8.380 nan 0.000 0.435 114 R N 0.147 120.629 120.500 -0.029 0.000 2.752 114 R HA 0.291 4.631 4.340 0.000 0.000 0.271 114 R C -1.818 174.463 176.300 -0.031 0.000 1.026 114 R CA -0.607 55.477 56.100 -0.028 0.000 0.901 114 R CB 0.726 31.008 30.300 -0.030 0.000 1.243 114 R HN -0.301 nan 8.270 nan 0.000 0.463 115 D N 1.277 121.658 120.400 -0.031 0.000 2.423 115 D HA 0.214 4.854 4.640 0.000 0.000 0.238 115 D C -0.117 176.157 176.300 -0.044 0.000 1.142 115 D CA 0.220 54.198 54.000 -0.037 0.000 0.884 115 D CB 0.780 41.560 40.800 -0.033 0.000 1.199 115 D HN 0.322 nan 8.370 nan 0.000 0.438 116 L N 3.535 124.725 121.223 -0.055 0.000 2.445 116 L HA 0.209 4.549 4.340 0.000 0.000 0.252 116 L C -1.521 175.308 176.870 -0.068 0.000 1.105 116 L CA -1.253 53.550 54.840 -0.062 0.000 0.943 116 L CB 1.738 43.754 42.059 -0.072 0.000 1.277 116 L HN 0.215 nan 8.230 nan 0.000 0.465 117 P HA -0.009 nan 4.420 nan 0.000 0.227 117 P C 0.632 177.895 177.300 -0.061 0.000 1.161 117 P CA 0.303 63.369 63.100 -0.058 0.000 0.788 117 P CB 0.477 32.150 31.700 -0.044 0.000 0.822 118 A N 0.970 123.756 122.820 -0.056 0.000 2.454 118 A HA 0.298 4.618 4.320 0.000 0.000 0.260 118 A C 1.444 178.989 177.584 -0.065 0.000 1.106 118 A CA 0.231 52.237 52.037 -0.051 0.000 0.780 118 A CB -0.256 18.721 19.000 -0.039 0.000 1.044 118 A HN 0.255 nan 8.150 nan 0.000 0.498 119 T N -0.878 113.637 114.554 -0.065 0.000 3.118 119 T HA -0.024 4.326 4.350 0.000 0.000 0.260 119 T C 0.340 175.000 174.700 -0.066 0.000 1.139 119 T CA 1.052 63.104 62.100 -0.080 0.000 1.085 119 T CB -0.221 68.601 68.868 -0.077 0.000 0.934 119 T HN 0.684 nan 8.240 nan 0.000 0.518 120 D N 0.339 120.711 120.400 -0.046 0.000 2.696 120 D HA 0.206 4.846 4.640 0.000 0.000 0.269 120 D C 0.299 176.589 176.300 -0.017 0.000 1.319 120 D CA -0.860 53.124 54.000 -0.028 0.000 0.826 120 D CB -0.914 39.875 40.800 -0.018 0.000 1.086 120 D HN 0.512 nan 8.370 nan 0.000 0.481 121 I N 2.119 122.673 120.570 -0.027 0.000 2.845 121 I HA -0.014 4.156 4.170 0.000 0.000 0.296 121 I C 0.369 176.492 176.117 0.010 0.000 1.216 121 I CA 0.509 61.798 61.300 -0.017 0.000 1.438 121 I CB 0.668 38.645 38.000 -0.038 0.000 1.342 121 I HN 0.151 nan 8.210 nan 0.000 0.577 122 T N 3.517 118.088 114.554 0.028 0.000 2.944 122 T HA 0.210 4.560 4.350 0.000 0.000 0.284 122 T C 0.785 175.545 174.700 0.100 0.000 1.010 122 T CA -0.521 61.624 62.100 0.075 0.000 1.025 122 T CB 1.204 70.119 68.868 0.079 0.000 1.079 122 T HN 0.602 nan 8.240 nan 0.000 0.516 123 F N 1.941 121.883 119.950 -0.013 0.000 2.087 123 F HA -0.226 4.301 4.527 0.000 0.000 0.299 123 F C 2.345 178.154 175.800 0.016 0.000 1.100 123 F CA 2.669 60.648 58.000 -0.035 0.000 1.226 123 F CB -0.223 38.749 39.000 -0.046 0.000 0.983 123 F HN 0.854 nan 8.300 nan 0.000 0.479 124 D N -0.653 119.907 120.400 0.267 0.000 2.178 124 D HA -0.199 4.441 4.640 0.000 0.000 0.202 124 D C 1.662 178.031 176.300 0.114 0.000 0.974 124 D CA 1.467 55.605 54.000 0.231 0.000 0.841 124 D CB -0.740 40.175 40.800 0.192 0.000 0.953 124 D HN 0.483 nan 8.370 nan 0.000 0.478 125 E N 0.250 120.483 120.200 0.055 0.000 2.152 125 E HA -0.067 4.283 4.350 0.000 0.000 0.192 125 E C 2.239 178.827 176.600 -0.020 0.000 0.983 125 E CA 0.207 56.617 56.400 0.017 0.000 0.818 125 E CB -0.048 29.656 29.700 0.006 0.000 0.758 125 E HN 0.172 nan 8.360 nan 0.000 0.467 126 L N -0.042 121.132 121.223 -0.081 0.000 2.083 126 L HA -0.194 4.146 4.340 0.000 0.000 0.209 126 L C 1.979 178.759 176.870 -0.151 0.000 1.083 126 L CA 1.379 56.128 54.840 -0.153 0.000 0.752 126 L CB -0.242 41.661 42.059 -0.259 0.000 0.899 126 L HN 0.099 nan 8.230 nan 0.000 0.433 127 Y N 0.238 120.419 120.300 -0.199 0.000 2.114 127 Y HA -0.342 4.208 4.550 0.000 0.000 0.282 127 Y C 2.634 178.473 175.900 -0.102 0.000 1.165 127 Y CA 2.117 60.121 58.100 -0.160 0.000 1.148 127 Y CB -0.673 37.707 38.460 -0.132 0.000 0.972 127 Y HN 0.393 nan 8.280 nan 0.000 0.504 128 N N -0.304 118.453 118.700 0.096 0.000 2.520 128 N HA -0.093 4.647 4.740 0.000 0.000 0.185 128 N C 1.338 176.843 175.510 -0.008 0.000 1.068 128 N CA 0.744 53.812 53.050 0.029 0.000 0.911 128 N CB 0.005 38.499 38.487 0.012 0.000 0.961 128 N HN 0.347 nan 8.380 nan 0.000 0.446 129 A N 0.132 122.938 122.820 -0.022 0.000 2.267 129 A HA 0.259 4.579 4.320 0.000 0.000 0.213 129 A C 0.779 178.334 177.584 -0.049 0.000 1.192 129 A CA -0.305 51.706 52.037 -0.042 0.000 0.851 129 A CB 0.190 19.159 19.000 -0.052 0.000 0.881 129 A HN 0.155 nan 8.150 nan 0.000 0.494 130 I N 0.480 121.025 120.570 -0.043 0.000 2.396 130 I HA 0.095 4.265 4.170 0.000 0.000 0.289 130 I C 1.292 177.359 176.117 -0.084 0.000 1.056 130 I CA -0.035 61.239 61.300 -0.043 0.000 1.365 130 I CB 1.387 39.374 38.000 -0.022 0.000 1.407 130 I HN 0.455 nan 8.210 nan 0.000 0.509 131 E N 5.813 125.947 120.200 -0.110 0.000 2.057 131 E HA 0.022 4.372 4.350 0.000 0.000 0.190 131 E C -0.473 175.837 176.600 -0.484 0.000 0.969 131 E CA 0.574 56.796 56.400 -0.298 0.000 0.812 131 E CB 0.415 29.974 29.700 -0.234 0.000 0.777 131 E HN 0.571 nan 8.360 nan 0.000 0.455 132 W N 0.105 121.414 121.300 0.015 0.000 3.032 132 W HA 0.456 5.116 4.660 0.000 0.000 0.335 132 W C -1.236 175.294 176.519 0.018 0.000 1.154 132 W CA -1.130 56.227 57.345 0.020 0.000 1.204 132 W CB 1.894 31.365 29.460 0.019 0.000 1.416 132 W HN -0.189 nan 8.180 nan 0.000 0.521 133 V N 5.741 125.843 119.914 0.313 0.000 2.495 133 V HA 0.822 4.942 4.120 0.000 0.000 0.298 133 V C -0.947 175.247 176.094 0.168 0.000 1.031 133 V CA -0.752 61.660 62.300 0.188 0.000 0.871 133 V CB 0.982 32.880 31.823 0.125 0.000 0.988 133 V HN 0.537 nan 8.190 nan 0.000 0.432 134 L N 3.944 125.234 121.223 0.112 0.000 2.424 134 L HA 0.827 5.167 4.340 0.000 0.000 0.258 134 L C -2.930 173.973 176.870 0.054 0.000 0.995 134 L CA -2.069 52.812 54.840 0.069 0.000 0.821 134 L CB 2.311 44.388 42.059 0.031 0.000 1.383 134 L HN 0.379 nan 8.230 nan 0.000 0.410 135 P HA 0.425 nan 4.420 nan 0.000 0.279 135 P C -1.088 176.241 177.300 0.047 0.000 1.239 135 P CA -0.010 63.113 63.100 0.038 0.000 0.789 135 P CB 1.890 33.602 31.700 0.020 0.000 0.933 136 A N 3.538 126.393 122.820 0.058 0.000 2.498 136 A HA 0.722 5.042 4.320 0.000 0.000 0.298 136 A C -1.100 176.533 177.584 0.081 0.000 1.075 136 A CA -0.832 51.257 52.037 0.087 0.000 0.714 136 A CB 1.168 20.230 19.000 0.103 0.000 1.299 136 A HN 0.463 nan 8.150 nan 0.000 0.407 137 L N 0.974 122.258 121.223 0.101 0.000 2.317 137 L HA 0.558 4.898 4.340 0.000 0.000 0.281 137 L C 0.161 177.106 176.870 0.125 0.000 1.024 137 L CA -0.341 54.550 54.840 0.085 0.000 0.810 137 L CB 1.841 43.939 42.059 0.065 0.000 1.240 137 L HN 0.822 nan 8.230 nan 0.000 0.427 138 E N 2.125 122.382 120.200 0.094 0.000 2.145 138 E HA 0.342 4.692 4.350 0.000 0.000 0.270 138 E C -1.381 175.273 176.600 0.089 0.000 0.906 138 E CA -0.670 55.805 56.400 0.125 0.000 0.761 138 E CB 2.024 31.784 29.700 0.101 0.000 1.116 138 E HN 0.298 nan 8.360 nan 0.000 0.408 139 V N 6.085 126.077 119.914 0.130 0.000 2.322 139 V HA 0.098 4.218 4.120 0.000 0.000 0.258 139 V C 0.457 176.632 176.094 0.135 0.000 1.074 139 V CA -0.580 61.790 62.300 0.117 0.000 0.909 139 V CB 0.254 32.189 31.823 0.187 0.000 1.090 139 V HN 0.466 nan 8.190 nan 0.000 0.486 140 V N 2.673 122.664 119.914 0.129 0.000 2.834 140 V HA 0.990 5.110 4.120 0.000 0.000 0.301 140 V C 0.625 176.895 176.094 0.294 0.000 1.066 140 V CA 0.056 62.485 62.300 0.215 0.000 1.052 140 V CB 1.192 33.189 31.823 0.289 0.000 1.021 140 V HN 0.781 nan 8.190 nan 0.000 0.480 141 G N 0.981 109.925 108.800 0.239 0.000 2.672 141 G HA2 0.592 4.552 3.960 0.000 0.000 0.292 141 G HA3 0.592 4.552 3.960 0.000 0.000 0.292 141 G C -1.276 173.481 174.900 -0.240 0.000 1.375 141 G CA -0.464 44.720 45.100 0.141 0.000 0.890 141 G HN 1.039 nan 8.290 nan 0.000 0.476 142 S N -1.034 114.356 115.700 -0.518 0.000 2.561 142 S HA 0.488 4.958 4.470 0.000 0.000 0.303 142 S C 0.632 174.965 174.600 -0.444 0.000 1.110 142 S CA -0.675 57.042 58.200 -0.804 0.000 1.034 142 S CB 1.462 63.666 63.200 -1.660 0.000 1.010 142 S HN 0.448 nan 8.310 nan 0.000 0.482 143 R N 2.759 123.061 120.500 -0.330 0.000 2.310 143 R HA 0.407 4.747 4.340 0.000 0.000 0.202 143 R C -0.253 175.917 176.300 -0.216 0.000 0.933 143 R CA 0.371 56.339 56.100 -0.221 0.000 1.054 143 R CB -0.276 29.924 30.300 -0.167 0.000 0.985 143 R HN 0.573 nan 8.270 nan 0.000 0.489 144 I N 0.557 120.955 120.570 -0.287 0.000 2.377 144 I HA 0.233 4.403 4.170 0.000 0.000 0.293 144 I C 0.393 176.383 176.117 -0.212 0.000 0.987 144 I CA -1.001 60.164 61.300 -0.226 0.000 1.185 144 I CB 1.408 39.277 38.000 -0.218 0.000 1.341 144 I HN -0.074 nan 8.210 nan 0.000 0.455 145 R N 5.474 125.900 120.500 -0.123 0.000 2.474 145 R HA -0.135 4.205 4.340 0.000 0.000 0.290 145 R C -0.119 176.159 176.300 -0.037 0.000 0.918 145 R CA 0.835 56.893 56.100 -0.070 0.000 1.130 145 R CB -0.084 30.190 30.300 -0.044 0.000 0.881 145 R HN 0.676 nan 8.270 nan 0.000 0.416 146 D N 3.532 123.939 120.400 0.012 0.000 2.792 146 D HA -0.244 4.396 4.640 0.000 0.000 0.231 146 D C -0.313 176.108 176.300 0.203 0.000 1.160 146 D CA 1.411 55.470 54.000 0.099 0.000 0.697 146 D CB -0.858 39.983 40.800 0.068 0.000 1.070 146 D HN 0.830 nan 8.370 nan 0.000 0.426 147 W N -0.355 120.927 121.300 -0.031 0.000 4.973 147 W HA -0.280 4.380 4.660 0.000 0.000 0.350 147 W C 0.900 177.401 176.519 -0.031 0.000 1.280 147 W CA 0.992 58.317 57.345 -0.035 0.000 0.854 147 W CB -2.167 27.272 29.460 -0.035 0.000 2.367 147 W HN 0.202 nan 8.180 nan 0.000 1.511 148 S N 1.094 116.848 115.700 0.090 0.000 3.517 148 S HA 0.416 4.886 4.470 0.000 0.000 0.284 148 S C -0.213 174.398 174.600 0.018 0.000 1.260 148 S CA -0.282 57.952 58.200 0.057 0.000 0.975 148 S CB -0.386 62.830 63.200 0.027 0.000 1.540 148 S HN 0.162 nan 8.310 nan 0.000 0.506 149 I N 4.233 124.834 120.570 0.052 0.000 2.465 149 I HA 0.471 4.641 4.170 0.000 0.000 0.291 149 I C -0.252 175.887 176.117 0.036 0.000 1.014 149 I CA -0.228 61.081 61.300 0.015 0.000 1.093 149 I CB 1.915 39.926 38.000 0.018 0.000 1.267 149 I HN 0.491 nan 8.210 nan 0.000 0.431 150 Q N 4.135 123.944 119.800 0.016 0.000 2.333 150 Q HA 0.299 4.639 4.340 0.000 0.000 0.266 150 Q C 0.661 176.696 176.000 0.058 0.000 1.053 150 Q CA -0.634 55.203 55.803 0.056 0.000 0.890 150 Q CB 0.993 29.767 28.738 0.059 0.000 1.337 150 Q HN 0.632 nan 8.270 nan 0.000 0.474 151 F N 1.080 121.012 119.950 -0.031 0.000 2.063 151 F HA -0.280 4.247 4.527 0.000 0.000 0.298 151 F C 1.916 177.660 175.800 -0.093 0.000 1.109 151 F CA 1.964 59.935 58.000 -0.049 0.000 1.212 151 F CB -0.307 38.675 39.000 -0.030 0.000 0.973 151 F HN 0.320 nan 8.300 nan 0.000 0.480 152 V N 0.660 120.573 119.914 -0.003 0.000 2.490 152 V HA -0.289 3.831 4.120 0.000 0.000 0.250 152 V C 2.047 178.009 176.094 -0.220 0.000 1.061 152 V CA 2.355 64.579 62.300 -0.126 0.000 1.064 152 V CB -0.621 31.223 31.823 0.036 0.000 0.670 152 V HN 0.404 nan 8.190 nan 0.000 0.461 153 D N -0.423 119.881 120.400 -0.161 0.000 2.097 153 D HA -0.127 4.513 4.640 0.000 0.000 0.197 153 D C 2.192 178.351 176.300 -0.235 0.000 0.984 153 D CA 2.014 55.913 54.000 -0.169 0.000 0.826 153 D CB -0.366 40.362 40.800 -0.120 0.000 0.973 153 D HN 0.489 nan 8.370 nan 0.000 0.460 154 T N 1.155 115.552 114.554 -0.262 0.000 2.674 154 T HA -0.104 4.246 4.350 0.000 0.000 0.265 154 T C 2.400 176.882 174.700 -0.364 0.000 1.039 154 T CA 0.896 62.828 62.100 -0.280 0.000 1.150 154 T CB -0.691 68.035 68.868 -0.237 0.000 0.864 154 T HN -0.047 nan 8.240 nan 0.000 0.427 155 V N 2.237 121.814 119.914 -0.561 0.000 2.252 155 V HA -0.222 3.898 4.120 0.000 0.000 0.249 155 V C 3.068 178.865 176.094 -0.496 0.000 1.056 155 V CA 1.850 63.719 62.300 -0.717 0.000 1.022 155 V CB -1.442 29.676 31.823 -1.175 0.000 0.641 155 V HN 0.601 nan 8.190 nan 0.000 0.445 156 A N -0.251 122.337 122.820 -0.386 0.000 1.940 156 A HA -0.270 4.050 4.320 0.000 0.000 0.219 156 A C 1.823 179.293 177.584 -0.189 0.000 1.176 156 A CA 2.022 53.913 52.037 -0.243 0.000 0.631 156 A CB -0.603 18.283 19.000 -0.190 0.000 0.814 156 A HN 0.546 nan 8.150 nan 0.000 0.446 157 D N -0.466 119.811 120.400 -0.205 0.000 2.663 157 D HA 0.034 4.674 4.640 0.000 0.000 0.243 157 D C 0.329 176.547 176.300 -0.136 0.000 1.218 157 D CA 0.014 53.913 54.000 -0.169 0.000 0.846 157 D CB -1.120 39.556 40.800 -0.207 0.000 1.014 157 D HN 0.310 nan 8.370 nan 0.000 0.476 158 N N 0.887 119.512 118.700 -0.124 0.000 2.725 158 N HA -0.311 4.429 4.740 0.000 0.000 0.251 158 N C 0.111 175.576 175.510 -0.075 0.000 1.031 158 N CA 0.995 54.005 53.050 -0.068 0.000 0.720 158 N CB -1.501 37.004 38.487 0.029 0.000 0.930 158 N HN 0.321 nan 8.380 nan 0.000 0.543 159 A N -0.650 122.073 122.820 -0.161 0.000 2.783 159 A HA -0.178 4.142 4.320 0.000 0.000 0.292 159 A C 1.187 178.737 177.584 -0.056 0.000 1.495 159 A CA 1.814 53.773 52.037 -0.130 0.000 0.787 159 A CB -2.106 16.855 19.000 -0.065 0.000 1.017 159 A HN 1.772 nan 8.150 nan 0.000 0.516 160 S N -3.598 112.045 115.700 -0.095 0.000 3.549 160 S HA -0.258 4.212 4.470 0.000 0.000 0.366 160 S C 0.617 175.231 174.600 0.023 0.000 1.012 160 S CA 0.629 58.779 58.200 -0.083 0.000 1.141 160 S CB -2.721 60.430 63.200 -0.082 0.000 0.910 160 S HN 1.563 nan 8.310 nan 0.000 0.471 161 C N 0.769 120.092 119.300 0.037 0.000 2.652 161 C HA 0.551 5.011 4.460 0.000 0.000 0.412 161 C C 1.896 176.948 174.990 0.103 0.000 1.294 161 C CA 0.422 59.498 59.018 0.096 0.000 2.127 161 C CB 0.496 28.309 27.740 0.121 0.000 2.691 161 C HN 0.833 nan 8.230 nan 0.000 0.615 162 G N 1.402 110.288 108.800 0.144 0.000 2.474 162 G HA2 0.561 4.521 3.960 0.000 0.000 0.205 162 G HA3 0.561 4.521 3.960 0.000 0.000 0.205 162 G C -0.044 174.973 174.900 0.195 0.000 1.934 162 G CA 0.757 45.941 45.100 0.141 0.000 0.713 162 G HN 1.041 nan 8.290 nan 0.000 0.773 163 V N -2.037 118.011 119.914 0.223 0.000 3.167 163 V HA 0.898 5.018 4.120 0.000 0.000 0.310 163 V C -1.080 175.207 176.094 0.322 0.000 1.207 163 V CA -1.308 61.154 62.300 0.270 0.000 1.059 163 V CB 1.359 33.361 31.823 0.299 0.000 1.079 163 V HN 1.113 nan 8.190 nan 0.000 0.446 164 Y N 0.408 120.818 120.300 0.184 0.000 2.581 164 Y HA 0.912 5.462 4.550 0.000 0.000 0.345 164 Y C -0.881 175.111 175.900 0.152 0.000 1.036 164 Y CA -1.197 56.982 58.100 0.132 0.000 1.042 164 Y CB 1.729 40.246 38.460 0.095 0.000 1.289 164 Y HN 1.015 nan 8.280 nan 0.000 0.471 165 V N 3.121 123.157 119.914 0.202 0.000 2.656 165 V HA 0.725 4.845 4.120 0.000 0.000 0.307 165 V C -1.522 174.662 176.094 0.150 0.000 1.051 165 V CA -0.962 61.401 62.300 0.105 0.000 0.893 165 V CB 1.544 33.394 31.823 0.045 0.000 0.999 165 V HN 0.849 nan 8.190 nan 0.000 0.426 166 I N 5.848 126.481 120.570 0.105 0.000 2.441 166 I HA 0.789 4.959 4.170 0.000 0.000 0.295 166 I C 0.885 177.021 176.117 0.032 0.000 0.994 166 I CA 0.289 61.645 61.300 0.095 0.000 1.144 166 I CB 1.913 39.981 38.000 0.113 0.000 1.314 166 I HN 0.890 nan 8.210 nan 0.000 0.445 167 G N 3.101 111.912 108.800 0.019 0.000 3.099 167 G HA2 0.868 4.828 3.960 0.000 0.000 0.151 167 G HA3 0.868 4.828 3.960 0.000 0.000 0.151 167 G C -0.506 174.377 174.900 -0.029 0.000 1.265 167 G CA -0.412 44.683 45.100 -0.010 0.000 0.981 167 G HN 0.828 nan 8.290 nan 0.000 0.601 168 G N -1.549 107.232 108.800 -0.031 0.000 2.559 168 G HA2 0.612 4.572 3.960 0.000 0.000 0.291 168 G HA3 0.612 4.572 3.960 0.000 0.000 0.291 168 G C -3.348 171.541 174.900 -0.019 0.000 1.424 168 G CA -0.762 44.316 45.100 -0.038 0.000 0.786 168 G HN 0.509 nan 8.290 nan 0.000 0.485 169 P HA 0.473 nan 4.420 nan 0.000 0.274 169 P C -0.099 177.187 177.300 -0.023 0.000 1.237 169 P CA -0.154 62.934 63.100 -0.020 0.000 0.793 169 P CB 0.981 32.688 31.700 0.011 0.000 0.977 170 A N 2.389 125.149 122.820 -0.099 0.000 2.450 170 A HA 0.269 4.589 4.320 0.000 0.000 0.255 170 A C 0.014 177.690 177.584 0.153 0.000 1.096 170 A CA -0.027 51.938 52.037 -0.120 0.000 0.778 170 A CB -0.302 18.307 19.000 -0.651 0.000 1.031 170 A HN 0.431 nan 8.150 nan 0.000 0.494 171 Q N 1.708 121.705 119.800 0.329 0.000 2.345 171 Q HA 0.401 4.741 4.340 0.000 0.000 0.268 171 Q C -0.614 175.626 176.000 0.401 0.000 1.054 171 Q CA -0.925 55.077 55.803 0.332 0.000 0.835 171 Q CB 1.836 30.686 28.738 0.188 0.000 1.339 171 Q HN 0.704 nan 8.270 nan 0.000 0.447 172 R N 1.815 122.445 120.500 0.216 0.000 2.490 172 R HA 0.217 4.557 4.340 0.000 0.000 0.278 172 R C -1.503 174.831 176.300 0.056 0.000 1.069 172 R CA -1.728 54.383 56.100 0.018 0.000 1.080 172 R CB 0.093 30.352 30.300 -0.068 0.000 1.030 172 R HN 0.410 nan 8.270 nan 0.000 0.491 173 P HA -0.068 nan 4.420 nan 0.000 0.221 173 P C 0.079 177.431 177.300 0.088 0.000 1.150 173 P CA 0.753 63.916 63.100 0.105 0.000 0.800 173 P CB 0.143 31.928 31.700 0.141 0.000 0.787 174 A N 0.335 123.169 122.820 0.022 0.000 2.537 174 A HA 0.392 4.712 4.320 0.000 0.000 0.260 174 A C 1.579 179.170 177.584 0.011 0.000 1.082 174 A CA 0.718 52.747 52.037 -0.013 0.000 0.765 174 A CB -1.368 17.613 19.000 -0.033 0.000 1.019 174 A HN 0.401 nan 8.150 nan 0.000 0.507 175 G N 1.600 110.403 108.800 0.005 0.000 2.225 175 G HA2 -0.208 3.752 3.960 0.000 0.000 0.254 175 G HA3 -0.208 3.752 3.960 0.000 0.000 0.254 175 G C 0.274 175.207 174.900 0.056 0.000 0.988 175 G CA 0.224 45.337 45.100 0.023 0.000 0.625 175 G HN 0.777 nan 8.290 nan 0.000 0.527 176 L N 1.468 122.741 121.223 0.083 0.000 2.410 176 L HA 0.288 4.628 4.340 0.000 0.000 0.273 176 L C 0.120 177.064 176.870 0.124 0.000 1.152 176 L CA -0.221 54.681 54.840 0.103 0.000 0.855 176 L CB 0.799 42.931 42.059 0.121 0.000 1.129 176 L HN 0.182 nan 8.230 nan 0.000 0.463 177 D N 4.099 124.558 120.400 0.098 0.000 2.393 177 D HA 0.167 4.807 4.640 0.000 0.000 0.232 177 D C 0.657 177.003 176.300 0.076 0.000 1.192 177 D CA 0.012 54.071 54.000 0.099 0.000 0.882 177 D CB 0.876 41.718 40.800 0.071 0.000 1.038 177 D HN 0.358 nan 8.370 nan 0.000 0.499 178 L N 3.323 124.602 121.223 0.093 0.000 2.477 178 L HA 0.145 4.485 4.340 0.000 0.000 0.220 178 L C 2.256 178.978 176.870 -0.247 0.000 1.106 178 L CA 0.150 54.968 54.840 -0.037 0.000 0.851 178 L CB 0.101 42.170 42.059 0.017 0.000 0.994 178 L HN 0.334 nan 8.230 nan 0.000 0.462 179 K N 0.790 121.099 120.400 -0.153 0.000 2.099 179 K HA -0.010 4.310 4.320 0.000 0.000 0.203 179 K C 0.676 177.237 176.600 -0.065 0.000 1.047 179 K CA 0.988 57.175 56.287 -0.167 0.000 0.963 179 K CB 0.239 32.782 32.500 0.071 0.000 0.759 179 K HN 0.195 nan 8.250 nan 0.000 0.451 180 N N 0.646 119.340 118.700 -0.010 0.000 2.451 180 N HA 0.081 4.821 4.740 0.000 0.000 0.264 180 N C -1.073 174.441 175.510 0.007 0.000 1.167 180 N CA -0.416 52.637 53.050 0.004 0.000 0.898 180 N CB 0.388 38.888 38.487 0.021 0.000 1.176 180 N HN 0.255 nan 8.380 nan 0.000 0.507 181 C N 0.098 119.396 119.300 -0.004 0.000 2.289 181 C HA 0.767 5.227 4.460 0.000 0.000 0.340 181 C C 1.151 176.152 174.990 0.018 0.000 1.152 181 C CA -1.826 57.200 59.018 0.013 0.000 1.650 181 C CB -1.354 26.393 27.740 0.013 0.000 2.203 181 C HN 0.349 nan 8.230 nan 0.000 0.511 182 A N 6.470 129.306 122.820 0.027 0.000 2.462 182 A HA 0.568 4.888 4.320 0.000 0.000 0.243 182 A C 0.086 177.699 177.584 0.049 0.000 1.076 182 A CA 0.027 52.083 52.037 0.032 0.000 0.773 182 A CB 0.280 19.298 19.000 0.028 0.000 1.010 182 A HN 1.025 nan 8.150 nan 0.000 0.493 183 M N 2.633 122.265 119.600 0.052 0.000 2.321 183 M HA 0.407 4.887 4.480 0.000 0.000 0.315 183 M C -1.454 174.891 176.300 0.075 0.000 1.052 183 M CA -0.385 54.959 55.300 0.073 0.000 0.936 183 M CB 1.616 34.257 32.600 0.068 0.000 1.639 183 M HN 0.653 nan 8.290 nan 0.000 0.433 184 K N 5.631 126.091 120.400 0.101 0.000 2.324 184 K HA 0.570 4.890 4.320 0.000 0.000 0.253 184 K C -1.227 175.459 176.600 0.143 0.000 0.932 184 K CA -0.577 55.766 56.287 0.094 0.000 0.799 184 K CB 3.016 35.549 32.500 0.055 0.000 1.154 184 K HN 0.882 nan 8.250 nan 0.000 0.425 185 M N 1.851 121.528 119.600 0.130 0.000 2.326 185 M HA 0.249 4.729 4.480 0.000 0.000 0.306 185 M C -0.835 175.558 176.300 0.156 0.000 1.054 185 M CA -0.345 55.056 55.300 0.169 0.000 0.922 185 M CB 2.038 34.742 32.600 0.173 0.000 1.632 185 M HN 0.752 nan 8.290 nan 0.000 0.436 186 T N 1.569 116.217 114.554 0.157 0.000 2.888 186 T HA 0.593 4.943 4.350 0.000 0.000 0.284 186 T C -0.740 173.953 174.700 -0.011 0.000 1.017 186 T CA -0.939 61.204 62.100 0.072 0.000 1.022 186 T CB 1.738 70.633 68.868 0.046 0.000 1.013 186 T HN 0.855 nan 8.240 nan 0.000 0.465 187 R N 2.232 122.638 120.500 -0.156 0.000 2.387 187 R HA 0.322 4.662 4.340 0.000 0.000 0.314 187 R C -0.289 175.832 176.300 -0.299 0.000 0.958 187 R CA -0.455 55.343 56.100 -0.503 0.000 0.846 187 R CB 0.317 30.256 30.300 -0.602 0.000 1.147 187 R HN 0.824 nan 8.270 nan 0.000 0.447 188 N N 4.224 122.747 118.700 -0.295 0.000 2.707 188 N HA -0.289 4.451 4.740 0.000 0.000 0.253 188 N C -0.764 174.687 175.510 -0.098 0.000 0.998 188 N CA 1.395 54.349 53.050 -0.160 0.000 0.751 188 N CB -0.878 37.522 38.487 -0.145 0.000 0.920 188 N HN 0.960 nan 8.380 nan 0.000 0.539 189 N N -1.728 116.927 118.700 -0.076 0.000 2.925 189 N HA -0.186 4.554 4.740 0.000 0.000 0.244 189 N C -0.613 174.878 175.510 -0.031 0.000 1.000 189 N CA 1.642 54.671 53.050 -0.036 0.000 0.895 189 N CB -0.585 37.885 38.487 -0.027 0.000 1.119 189 N HN 0.862 nan 8.380 nan 0.000 0.569 190 E N -0.047 120.127 120.200 -0.043 0.000 2.248 190 E HA 0.402 4.752 4.350 0.000 0.000 0.267 190 E C -0.601 175.992 176.600 -0.012 0.000 0.877 190 E CA -0.766 55.617 56.400 -0.027 0.000 0.759 190 E CB 2.110 31.792 29.700 -0.031 0.000 1.182 190 E HN 0.026 nan 8.360 nan 0.000 0.418 191 E N 1.918 122.119 120.200 0.003 0.000 2.480 191 E HA 0.006 4.356 4.350 0.000 0.000 0.258 191 E C 0.470 177.086 176.600 0.027 0.000 0.984 191 E CA 0.302 56.715 56.400 0.022 0.000 0.930 191 E CB 1.093 30.803 29.700 0.016 0.000 0.936 191 E HN 0.565 nan 8.360 nan 0.000 0.466 192 V N 0.386 120.332 119.914 0.053 0.000 3.497 192 V HA 0.324 4.444 4.120 0.000 0.000 0.272 192 V C 0.310 176.441 176.094 0.061 0.000 1.474 192 V CA -0.080 62.256 62.300 0.060 0.000 1.025 192 V CB 1.003 32.885 31.823 0.098 0.000 0.820 192 V HN 0.359 nan 8.190 nan 0.000 0.437 193 S N 0.168 115.909 115.700 0.067 0.000 2.547 193 S HA 0.785 5.255 4.470 0.000 0.000 0.270 193 S C -0.828 173.807 174.600 0.058 0.000 1.150 193 S CA 0.433 58.666 58.200 0.055 0.000 0.850 193 S CB 2.013 65.247 63.200 0.055 0.000 1.118 193 S HN 1.524 nan 8.310 nan 0.000 0.461 194 S N 1.529 117.259 115.700 0.050 0.000 2.588 194 S HA 0.992 5.462 4.470 0.000 0.000 0.269 194 S C -0.063 174.570 174.600 0.056 0.000 1.157 194 S CA -0.134 58.097 58.200 0.053 0.000 0.824 194 S CB 0.941 64.166 63.200 0.042 0.000 1.126 194 S HN 1.870 nan 8.310 nan 0.000 0.464 195 G N 0.373 109.205 108.800 0.053 0.000 2.392 195 G HA2 0.683 4.643 3.960 0.000 0.000 0.260 195 G HA3 0.683 4.643 3.960 0.000 0.000 0.260 195 G C -1.982 172.939 174.900 0.034 0.000 1.226 195 G CA -0.393 44.738 45.100 0.051 0.000 0.913 195 G HN 1.269 nan 8.290 nan 0.000 0.483 196 R N -1.639 118.872 120.500 0.019 0.000 2.712 196 R HA 0.573 4.913 4.340 0.000 0.000 0.272 196 R C 1.016 177.302 176.300 -0.024 0.000 1.032 196 R CA -0.235 55.866 56.100 0.001 0.000 0.874 196 R CB 0.970 31.268 30.300 -0.004 0.000 1.256 196 R HN 1.297 nan 8.270 nan 0.000 0.468 197 G N 0.485 109.260 108.800 -0.042 0.000 2.475 197 G HA2 -0.343 3.617 3.960 0.000 0.000 0.220 197 G HA3 -0.343 3.617 3.960 0.000 0.000 0.220 197 G C 1.232 176.076 174.900 -0.093 0.000 1.125 197 G CA 1.286 46.334 45.100 -0.086 0.000 0.755 197 G HN 0.721 nan 8.290 nan 0.000 0.565 198 S N 0.511 116.169 115.700 -0.071 0.000 2.474 198 S HA -0.005 4.465 4.470 0.000 0.000 0.235 198 S C 1.772 176.316 174.600 -0.094 0.000 0.997 198 S CA 1.202 59.370 58.200 -0.054 0.000 0.949 198 S CB -0.158 63.025 63.200 -0.029 0.000 0.766 198 S HN 0.608 nan 8.310 nan 0.000 0.517 199 E N 0.093 120.205 120.200 -0.146 0.000 2.347 199 E HA -0.006 4.344 4.350 0.000 0.000 0.196 199 E C 0.390 176.731 176.600 -0.431 0.000 1.008 199 E CA 0.353 56.558 56.400 -0.326 0.000 0.852 199 E CB -0.129 29.343 29.700 -0.379 0.000 0.783 199 E HN 0.537 nan 8.360 nan 0.000 0.505 200 C N 2.196 121.377 119.300 -0.199 0.000 2.225 200 C HA 0.248 4.708 4.460 0.000 0.000 0.437 200 C C 1.160 176.126 174.990 -0.040 0.000 1.039 200 C CA -0.315 58.643 59.018 -0.100 0.000 1.406 200 C CB -2.237 25.489 27.740 -0.023 0.000 1.548 200 C HN 0.502 nan 8.230 nan 0.000 0.515 201 L N 3.777 124.962 121.223 -0.063 0.000 3.839 201 L HA -0.285 4.055 4.340 0.000 0.000 0.416 201 L C 1.508 178.389 176.870 0.018 0.000 1.195 201 L CA 0.996 55.822 54.840 -0.024 0.000 0.946 201 L CB -1.551 40.505 42.059 -0.005 0.000 1.891 201 L HN 1.087 nan 8.230 nan 0.000 0.963 202 G N -1.274 107.524 108.800 -0.003 0.000 2.320 202 G HA2 -0.327 3.633 3.960 0.000 0.000 0.242 202 G HA3 -0.327 3.633 3.960 0.000 0.000 0.242 202 G C 0.110 175.081 174.900 0.119 0.000 1.033 202 G CA 0.586 45.707 45.100 0.035 0.000 0.620 202 G HN 0.784 nan 8.290 nan 0.000 0.517 203 H N -0.447 118.643 119.070 0.034 0.000 3.153 203 H HA 0.286 4.842 4.556 0.000 0.000 0.323 203 H C -2.549 172.833 175.328 0.091 0.000 1.096 203 H CA -0.208 55.892 56.048 0.086 0.000 1.385 203 H CB 1.479 31.338 29.762 0.161 0.000 2.027 203 H HN -0.037 nan 8.280 nan 0.000 0.499 204 P HA -0.078 nan 4.420 nan 0.000 0.217 204 P C 1.730 179.138 177.300 0.180 0.000 1.148 204 P CA 1.045 64.206 63.100 0.102 0.000 0.828 204 P CB 0.334 32.033 31.700 -0.003 0.000 0.783 205 L N -1.478 119.954 121.223 0.349 0.000 2.376 205 L HA -0.089 4.251 4.340 0.000 0.000 0.219 205 L C 1.893 178.811 176.870 0.080 0.000 1.133 205 L CA 0.898 55.736 54.840 -0.004 0.000 0.816 205 L CB -0.803 40.909 42.059 -0.579 0.000 0.933 205 L HN 0.038 nan 8.230 nan 0.000 0.449 206 N N 0.870 119.743 118.700 0.289 0.000 2.142 206 N HA -0.130 4.610 4.740 0.000 0.000 0.186 206 N C 1.979 177.615 175.510 0.210 0.000 1.023 206 N CA 1.502 54.708 53.050 0.259 0.000 0.852 206 N CB -0.173 38.449 38.487 0.224 0.000 0.998 206 N HN 0.284 nan 8.380 nan 0.000 0.424 207 A N 1.055 123.977 122.820 0.169 0.000 1.902 207 A HA 0.009 4.329 4.320 0.000 0.000 0.217 207 A C 2.368 180.086 177.584 0.223 0.000 1.181 207 A CA 1.968 54.109 52.037 0.172 0.000 0.623 207 A CB -0.845 18.219 19.000 0.106 0.000 0.818 207 A HN 0.314 nan 8.150 nan 0.000 0.443 208 A N -0.631 122.262 122.820 0.122 0.000 1.902 208 A HA 0.012 4.332 4.320 0.000 0.000 0.217 208 A C 2.245 179.863 177.584 0.057 0.000 1.181 208 A CA 1.777 53.851 52.037 0.061 0.000 0.623 208 A CB -0.911 18.071 19.000 -0.029 0.000 0.818 208 A HN 0.372 nan 8.150 nan 0.000 0.443 209 V N -1.975 117.981 119.914 0.070 0.000 2.261 209 V HA -0.271 3.849 4.120 0.000 0.000 0.246 209 V C 2.186 178.344 176.094 0.106 0.000 1.047 209 V CA 1.957 64.294 62.300 0.063 0.000 1.015 209 V CB -1.031 30.854 31.823 0.102 0.000 0.642 209 V HN 0.873 nan 8.190 nan 0.000 0.446 210 W N 0.490 121.801 121.300 0.018 0.000 2.318 210 W HA -0.289 4.371 4.660 -0.000 0.000 0.313 210 W C 2.218 178.739 176.519 0.003 0.000 1.221 210 W CA 2.256 59.616 57.345 0.026 0.000 1.266 210 W CB -0.365 29.129 29.460 0.056 0.000 1.150 210 W HN 0.239 nan 8.180 nan 0.000 0.496 211 L N 1.552 122.880 121.223 0.175 0.000 2.027 211 L HA -0.025 4.315 4.340 0.000 0.000 0.206 211 L C 2.550 179.255 176.870 -0.275 0.000 1.074 211 L CA 2.873 57.655 54.840 -0.097 0.000 0.745 211 L CB -1.529 40.604 42.059 0.124 0.000 0.898 211 L HN 0.069 nan 8.230 nan 0.000 0.433 212 A N -0.256 122.469 122.820 -0.157 0.000 1.917 212 A HA -0.271 4.049 4.320 0.000 0.000 0.219 212 A C 2.427 179.883 177.584 -0.214 0.000 1.182 212 A CA 2.153 54.091 52.037 -0.166 0.000 0.633 212 A CB -0.617 18.320 19.000 -0.106 0.000 0.819 212 A HN 0.544 nan 8.150 nan 0.000 0.448 213 R N -0.799 119.559 120.500 -0.238 0.000 2.062 213 R HA -0.078 4.262 4.340 0.000 0.000 0.231 213 R C 2.318 178.417 176.300 -0.335 0.000 1.136 213 R CA 1.299 57.250 56.100 -0.249 0.000 0.948 213 R CB -0.296 29.870 30.300 -0.224 0.000 0.845 213 R HN 0.321 nan 8.270 nan 0.000 0.430 214 K N 0.392 120.471 120.400 -0.536 0.000 2.001 214 K HA -0.157 4.163 4.320 0.000 0.000 0.214 214 K C 2.071 178.416 176.600 -0.425 0.000 1.050 214 K CA 1.527 57.476 56.287 -0.563 0.000 0.934 214 K CB -0.178 31.796 32.500 -0.877 0.000 0.718 214 K HN 0.129 nan 8.250 nan 0.000 0.443 215 M N 0.075 119.404 119.600 -0.452 0.000 2.108 215 M HA -0.136 4.344 4.480 0.000 0.000 0.261 215 M C 2.348 178.501 176.300 -0.246 0.000 1.066 215 M CA 1.554 56.627 55.300 -0.378 0.000 1.107 215 M CB -1.327 31.057 32.600 -0.361 0.000 1.356 215 M HN 0.128 nan 8.290 nan 0.000 0.406 216 A N 0.261 122.952 122.820 -0.215 0.000 1.902 216 A HA -0.141 4.179 4.320 0.000 0.000 0.217 216 A C 2.407 179.908 177.584 -0.138 0.000 1.181 216 A CA 2.417 54.362 52.037 -0.152 0.000 0.623 216 A CB -0.913 18.008 19.000 -0.133 0.000 0.818 216 A HN 0.614 nan 8.150 nan 0.000 0.443 217 S N -1.186 114.418 115.700 -0.160 0.000 2.461 217 S HA 0.032 4.502 4.470 0.000 0.000 0.228 217 S C 1.387 175.913 174.600 -0.123 0.000 1.005 217 S CA 0.963 59.085 58.200 -0.130 0.000 0.942 217 S CB -0.261 62.858 63.200 -0.136 0.000 0.776 217 S HN 0.177 nan 8.310 nan 0.000 0.514 218 L N 1.750 122.883 121.223 -0.149 0.000 2.599 218 L HA 0.376 4.717 4.340 0.000 0.000 0.230 218 L C 1.892 178.702 176.870 -0.100 0.000 1.141 218 L CA 0.768 55.531 54.840 -0.128 0.000 0.877 218 L CB -1.141 40.827 42.059 -0.151 0.000 1.009 218 L HN 0.614 nan 8.230 nan 0.000 0.447 219 G N -0.048 108.696 108.800 -0.094 0.000 2.153 219 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 219 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 219 G C 0.365 175.227 174.900 -0.064 0.000 0.994 219 G CA 0.349 45.407 45.100 -0.070 0.000 0.698 219 G HN 0.510 nan 8.290 nan 0.000 0.521 220 E N 0.580 120.728 120.200 -0.088 0.000 3.406 220 E HA 0.291 4.641 4.350 0.000 0.000 0.210 220 E C -2.726 173.806 176.600 -0.112 0.000 1.167 220 E CA -1.965 54.388 56.400 -0.079 0.000 1.132 220 E CB 1.298 30.959 29.700 -0.064 0.000 1.309 220 E HN 0.289 nan 8.360 nan 0.000 0.424 221 P HA -0.041 nan 4.420 nan 0.000 0.267 221 P C 0.040 177.279 177.300 -0.103 0.000 1.200 221 P CA -0.033 63.003 63.100 -0.107 0.000 0.772 221 P CB 0.691 32.343 31.700 -0.081 0.000 0.855 222 L N 2.812 123.966 121.223 -0.115 0.000 2.490 222 L HA 0.078 4.418 4.340 0.000 0.000 0.274 222 L C 1.390 178.220 176.870 -0.068 0.000 1.201 222 L CA 0.374 55.155 54.840 -0.098 0.000 0.869 222 L CB -0.126 41.872 42.059 -0.102 0.000 1.123 222 L HN 0.303 nan 8.230 nan 0.000 0.484 223 R N 1.075 121.543 120.500 -0.053 0.000 2.536 223 R HA 0.272 4.612 4.340 0.000 0.000 0.279 223 R C 0.009 176.293 176.300 -0.027 0.000 1.001 223 R CA -0.750 55.329 56.100 -0.036 0.000 1.027 223 R CB 1.438 31.723 30.300 -0.026 0.000 1.096 223 R HN 0.588 nan 8.270 nan 0.000 0.502 224 T N -0.444 114.099 114.554 -0.019 0.000 2.933 224 T HA 0.137 4.487 4.350 0.000 0.000 0.306 224 T C 1.254 175.956 174.700 0.004 0.000 1.045 224 T CA 1.419 63.513 62.100 -0.010 0.000 1.143 224 T CB 0.188 69.051 68.868 -0.009 0.000 1.003 224 T HN 0.799 nan 8.240 nan 0.000 0.540 225 G N 3.816 112.626 108.800 0.017 0.000 2.241 225 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 225 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 225 G C -0.038 174.882 174.900 0.034 0.000 0.998 225 G CA 0.110 45.233 45.100 0.038 0.000 0.621 225 G HN 0.832 nan 8.290 nan 0.000 0.519 226 D N 0.280 120.685 120.400 0.010 0.000 2.423 226 D HA 0.415 5.055 4.640 0.000 0.000 0.238 226 D C 0.570 176.872 176.300 0.002 0.000 1.142 226 D CA 0.159 54.156 54.000 -0.005 0.000 0.884 226 D CB 1.185 41.965 40.800 -0.033 0.000 1.199 226 D HN 0.449 nan 8.370 nan 0.000 0.438 227 I N 1.964 122.528 120.570 -0.011 0.000 2.392 227 I HA 0.351 4.521 4.170 0.000 0.000 0.295 227 I C -0.759 175.321 176.117 -0.062 0.000 0.985 227 I CA -0.611 60.677 61.300 -0.021 0.000 1.221 227 I CB 0.714 38.704 38.000 -0.017 0.000 1.366 227 I HN 0.204 nan 8.210 nan 0.000 0.467 228 I N 8.008 128.549 120.570 -0.048 0.000 2.418 228 I HA 0.297 4.467 4.170 0.000 0.000 0.287 228 I C -0.806 175.282 176.117 -0.048 0.000 1.008 228 I CA -0.586 60.686 61.300 -0.047 0.000 1.104 228 I CB 1.617 39.604 38.000 -0.021 0.000 1.264 228 I HN 0.386 nan 8.210 nan 0.000 0.438 229 L N 6.014 127.195 121.223 -0.070 0.000 2.278 229 L HA 0.238 4.578 4.340 0.000 0.000 0.287 229 L C 1.357 178.235 176.870 0.013 0.000 1.072 229 L CA -0.231 54.581 54.840 -0.048 0.000 0.819 229 L CB 1.160 43.163 42.059 -0.093 0.000 1.176 229 L HN 0.701 nan 8.230 nan 0.000 0.435 230 T N -1.178 113.391 114.554 0.026 0.000 3.129 230 T HA 0.366 4.716 4.350 0.000 0.000 0.251 230 T C 0.773 175.509 174.700 0.059 0.000 1.117 230 T CA 0.190 62.320 62.100 0.049 0.000 1.034 230 T CB 0.153 69.046 68.868 0.041 0.000 0.968 230 T HN 0.879 nan 8.240 nan 0.000 0.526 231 G N 0.496 109.331 108.800 0.057 0.000 2.484 231 G HA2 0.400 4.360 3.960 0.000 0.000 0.685 231 G HA3 0.400 4.360 3.960 0.000 0.000 0.685 231 G C -0.379 174.575 174.900 0.090 0.000 1.294 231 G CA -0.678 44.466 45.100 0.073 0.000 0.879 231 G HN 0.868 nan 8.290 nan 0.000 0.646 232 A N 0.021 122.910 122.820 0.114 0.000 2.488 232 A HA 0.597 4.917 4.320 0.000 0.000 0.249 232 A C 1.555 179.287 177.584 0.247 0.000 1.083 232 A CA 0.521 52.630 52.037 0.120 0.000 0.768 232 A CB 0.229 19.233 19.000 0.007 0.000 1.017 232 A HN 1.294 nan 8.150 nan 0.000 0.496 233 L N 2.217 123.531 121.223 0.151 0.000 2.341 233 L HA 0.230 4.570 4.340 0.000 0.000 0.214 233 L C 1.355 178.326 176.870 0.169 0.000 1.115 233 L CA 0.908 55.826 54.840 0.130 0.000 0.820 233 L CB -0.159 41.943 42.059 0.071 0.000 0.944 233 L HN 0.833 nan 8.230 nan 0.000 0.452 234 G N -1.522 107.372 108.800 0.157 0.000 2.687 234 G HA2 0.491 4.451 3.960 0.000 0.000 0.291 234 G HA3 0.491 4.451 3.960 0.000 0.000 0.291 234 G C -2.975 171.927 174.900 0.002 0.000 1.420 234 G CA -0.852 44.326 45.100 0.130 0.000 0.796 234 G HN -0.339 nan 8.290 nan 0.000 0.485 235 P HA 0.234 nan 4.420 nan 0.000 0.268 235 P C 0.506 177.741 177.300 -0.110 0.000 1.205 235 P CA -0.161 62.867 63.100 -0.120 0.000 0.771 235 P CB 0.555 32.209 31.700 -0.076 0.000 0.858 236 M N 2.387 121.890 119.600 -0.162 0.000 2.226 236 M HA 0.480 4.960 4.480 0.000 0.000 0.324 236 M C -0.213 175.987 176.300 -0.166 0.000 1.112 236 M CA -0.507 54.690 55.300 -0.172 0.000 1.176 236 M CB 0.685 33.145 32.600 -0.233 0.000 1.430 236 M HN 0.158 nan 8.290 nan 0.000 0.462 237 V N 0.150 119.968 119.914 -0.160 0.000 2.962 237 V HA 0.920 5.040 4.120 0.000 0.000 0.313 237 V C -0.382 175.625 176.094 -0.144 0.000 1.099 237 V CA -0.678 61.558 62.300 -0.106 0.000 0.971 237 V CB 1.532 33.375 31.823 0.034 0.000 1.028 237 V HN 1.209 nan 8.190 nan 0.000 0.430 238 A N 3.590 126.353 122.820 -0.095 0.000 2.440 238 A HA 0.643 4.963 4.320 0.000 0.000 0.251 238 A C -0.047 177.539 177.584 0.003 0.000 1.089 238 A CA -0.207 51.775 52.037 -0.091 0.000 0.779 238 A CB 0.388 19.348 19.000 -0.067 0.000 1.022 238 A HN 1.441 nan 8.150 nan 0.000 0.492 239 V N 3.850 123.722 119.914 -0.070 0.000 2.407 239 V HA 0.219 4.339 4.120 0.000 0.000 0.278 239 V C 0.114 176.264 176.094 0.093 0.000 1.037 239 V CA -0.385 61.877 62.300 -0.063 0.000 0.900 239 V CB 0.928 32.445 31.823 -0.511 0.000 0.983 239 V HN 1.009 nan 8.190 nan 0.000 0.459 240 N N 2.179 120.919 118.700 0.067 0.000 2.404 240 N HA 0.716 5.456 4.740 0.000 0.000 0.297 240 N C -0.188 175.122 175.510 -0.333 0.000 1.163 240 N CA -0.684 52.323 53.050 -0.072 0.000 0.864 240 N CB 1.358 39.788 38.487 -0.094 0.000 1.247 240 N HN 0.848 nan 8.380 nan 0.000 0.510 241 A N 0.422 122.661 122.820 -0.968 0.000 2.584 241 A HA 0.349 4.669 4.320 0.000 0.000 0.239 241 A C 1.519 178.937 177.584 -0.276 0.000 1.043 241 A CA 0.951 52.468 52.037 -0.865 0.000 0.756 241 A CB -1.119 17.358 19.000 -0.872 0.000 0.963 241 A HN 1.051 nan 8.150 nan 0.000 0.511 242 G N 1.977 110.733 108.800 -0.073 0.000 2.205 242 G HA2 -0.230 3.730 3.960 0.000 0.000 0.261 242 G HA3 -0.230 3.730 3.960 0.000 0.000 0.261 242 G C 0.045 174.968 174.900 0.037 0.000 0.980 242 G CA 0.442 45.540 45.100 -0.003 0.000 0.632 242 G HN 0.909 nan 8.290 nan 0.000 0.533 243 D N 0.355 120.796 120.400 0.068 0.000 2.455 243 D HA 0.354 4.994 4.640 0.000 0.000 0.241 243 D C 0.799 177.174 176.300 0.125 0.000 1.138 243 D CA 0.300 54.311 54.000 0.019 0.000 0.877 243 D CB 0.582 41.397 40.800 0.026 0.000 1.187 243 D HN 0.465 nan 8.370 nan 0.000 0.451 244 R N 2.860 123.308 120.500 -0.086 0.000 2.310 244 R HA 0.317 4.657 4.340 0.000 0.000 0.324 244 R C -1.182 175.017 176.300 -0.167 0.000 0.955 244 R CA -0.548 55.544 56.100 -0.013 0.000 0.830 244 R CB 0.342 30.629 30.300 -0.021 0.000 1.154 244 R HN 0.196 nan 8.270 nan 0.000 0.458 245 F N 2.015 122.039 119.950 0.124 0.000 2.450 245 F HA 0.357 4.884 4.527 0.000 0.000 0.332 245 F C 0.226 176.064 175.800 0.064 0.000 1.093 245 F CA -0.438 57.625 58.000 0.105 0.000 1.003 245 F CB 1.926 41.019 39.000 0.155 0.000 1.151 245 F HN 0.496 nan 8.300 nan 0.000 0.474 246 E N 1.875 122.212 120.200 0.229 0.000 2.278 246 E HA 0.731 5.081 4.350 0.000 0.000 0.272 246 E C -1.850 174.843 176.600 0.155 0.000 0.890 246 E CA -0.759 55.724 56.400 0.137 0.000 0.770 246 E CB 1.648 31.406 29.700 0.096 0.000 1.212 246 E HN 0.711 nan 8.360 nan 0.000 0.415 247 A N 4.497 127.359 122.820 0.070 0.000 2.350 247 A HA 0.580 4.900 4.320 0.000 0.000 0.324 247 A C -1.249 176.313 177.584 -0.036 0.000 1.118 247 A CA -0.618 51.475 52.037 0.092 0.000 0.783 247 A CB 0.930 19.982 19.000 0.086 0.000 1.236 247 A HN 0.725 nan 8.150 nan 0.000 0.457 248 H N 1.669 120.772 119.070 0.054 0.000 2.505 248 H HA 0.464 5.020 4.556 0.000 0.000 0.338 248 H C -1.220 174.133 175.328 0.041 0.000 1.057 248 H CA -0.200 55.874 56.048 0.044 0.000 1.202 248 H CB 1.661 31.445 29.762 0.037 0.000 1.466 248 H HN 0.496 nan 8.280 nan 0.000 0.499 249 I N 2.553 123.194 120.570 0.119 0.000 2.382 249 I HA 0.048 4.218 4.170 0.000 0.000 0.285 249 I C 0.601 176.768 176.117 0.084 0.000 1.007 249 I CA -0.396 60.956 61.300 0.087 0.000 1.142 249 I CB 1.732 39.766 38.000 0.058 0.000 1.289 249 I HN 0.454 nan 8.210 nan 0.000 0.453 250 E N 5.152 125.398 120.200 0.077 0.000 2.493 250 E HA 0.054 4.404 4.350 0.000 0.000 0.255 250 E C 1.183 177.818 176.600 0.057 0.000 0.999 250 E CA 1.178 57.618 56.400 0.066 0.000 0.934 250 E CB 0.442 30.172 29.700 0.050 0.000 0.940 250 E HN 0.957 nan 8.360 nan 0.000 0.473 251 G N 3.833 112.669 108.800 0.060 0.000 2.205 251 G HA2 -0.286 3.674 3.960 0.000 0.000 0.261 251 G HA3 -0.286 3.674 3.960 0.000 0.000 0.261 251 G C 0.713 175.650 174.900 0.062 0.000 0.980 251 G CA 0.506 45.640 45.100 0.057 0.000 0.632 251 G HN 0.602 nan 8.290 nan 0.000 0.533 252 I N -0.632 119.975 120.570 0.061 0.000 3.570 252 I HA 0.579 4.749 4.170 0.000 0.000 0.270 252 I C 1.553 177.701 176.117 0.052 0.000 1.162 252 I CA 1.121 62.458 61.300 0.061 0.000 1.413 252 I CB 0.846 38.881 38.000 0.057 0.000 1.437 252 I HN 0.751 nan 8.210 nan 0.000 0.457 253 G N 0.206 109.033 108.800 0.044 0.000 2.373 253 G HA2 0.297 4.257 3.960 0.000 0.000 0.250 253 G HA3 0.297 4.257 3.960 0.000 0.000 0.250 253 G C -1.399 173.491 174.900 -0.018 0.000 1.304 253 G CA 0.084 45.197 45.100 0.022 0.000 0.948 253 G HN 0.364 nan 8.290 nan 0.000 0.474 254 S N -1.567 114.089 115.700 -0.075 0.000 2.588 254 S HA 0.857 5.327 4.470 0.000 0.000 0.275 254 S C -0.971 173.559 174.600 -0.117 0.000 1.130 254 S CA -0.066 58.023 58.200 -0.184 0.000 0.855 254 S CB 1.833 64.757 63.200 -0.461 0.000 1.116 254 S HN 1.939 nan 8.310 nan 0.000 0.472 255 V N -0.337 119.514 119.914 -0.105 0.000 2.789 255 V HA 0.999 5.119 4.120 0.000 0.000 0.311 255 V C -0.073 176.006 176.094 -0.024 0.000 1.073 255 V CA -0.643 61.634 62.300 -0.039 0.000 0.921 255 V CB 1.058 32.885 31.823 0.008 0.000 1.009 255 V HN 1.502 nan 8.190 nan 0.000 0.426 256 A N 2.096 124.913 122.820 -0.005 0.000 2.475 256 A HA 1.070 5.390 4.320 0.000 0.000 0.301 256 A C -0.472 177.121 177.584 0.015 0.000 1.059 256 A CA -0.219 51.832 52.037 0.024 0.000 0.710 256 A CB 2.007 21.012 19.000 0.007 0.000 1.288 256 A HN 2.201 nan 8.150 nan 0.000 0.408 257 A N 0.723 123.569 122.820 0.042 0.000 2.520 257 A HA 0.850 5.170 4.320 0.000 0.000 0.298 257 A C -0.517 177.048 177.584 -0.031 0.000 1.051 257 A CA -0.421 51.574 52.037 -0.071 0.000 0.690 257 A CB 1.408 20.308 19.000 -0.166 0.000 1.281 257 A HN 1.006 nan 8.150 nan 0.000 0.402 258 T N 1.373 115.830 114.554 -0.161 0.000 2.841 258 T HA 0.653 5.003 4.350 0.000 0.000 0.283 258 T C -0.870 173.701 174.700 -0.215 0.000 1.000 258 T CA -0.053 62.015 62.100 -0.054 0.000 0.977 258 T CB 0.653 69.508 68.868 -0.021 0.000 0.979 258 T HN 0.343 nan 8.240 nan 0.000 0.446 259 F N 1.973 121.972 119.950 0.082 0.000 2.422 259 F HA 0.484 5.011 4.527 0.000 0.000 0.333 259 F C 1.501 177.338 175.800 0.061 0.000 1.095 259 F CA -0.718 57.343 58.000 0.101 0.000 1.038 259 F CB 1.368 40.505 39.000 0.228 0.000 1.156 259 F HN 0.682 nan 8.300 nan 0.000 0.483 260 S N 1.381 117.212 115.700 0.217 0.000 2.562 260 S HA 0.474 4.944 4.470 0.000 0.000 0.256 260 S C 0.122 174.784 174.600 0.103 0.000 1.248 260 S CA -0.682 57.595 58.200 0.129 0.000 0.988 260 S CB 0.441 63.710 63.200 0.114 0.000 1.035 260 S HN 0.531 nan 8.310 nan 0.000 0.548 261 S N 0.000 115.736 115.700 0.060 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.200 58.200 0.000 0.000 1.107 261 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517