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 1vpe_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKMTIRDVDL KGKRVIMRVD FNVPVKDGVV QDDTRIRAAL PTIKYALEQG DATA SEQUENCE AKVILLSHLG RPKGEPSPEF SLAPVAKRLS ELLGKEVKFV PAVVGDEVKK DATA SEQUENCE AVEELKEGEV LLLENTRFHP GETKNDPELA KFWASLADIH VNDAFGTAHR DATA SEQUENCE AHASNVGIAQ FIPSVAGFLM EKEIKFLSKV TYNPEKPYVV VLGGAKVSDK DATA SEQUENCE IGVITNLMEK ADRILIGGAM MFTFLKALGK EVGSSRVEED KIDLAKELVE DATA SEQUENCE KAKEKGVEIV LPVDAVIAQK IEPGVEKKVV RIDDGIPEGW MGLDIGPETI DATA SEQUENCE ELFKQKLSDA KTVVWNGPMG VFEIDDFAEG TKQVALAIAA LTEKGAITVV DATA SEQUENCE GGGDSAAAVN KFGLEDKFSH VSTGGGASLE FLEGKELPGI ASMRIKKA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.618 176.600 0.030 0.000 1.382 2 E CA 0.000 56.413 56.400 0.022 0.000 0.976 2 E CB 0.000 29.706 29.700 0.011 0.000 0.812 3 K N 3.192 123.618 120.400 0.044 0.000 2.098 3 K HA 0.459 4.780 4.320 0.002 0.000 0.258 3 K C 0.346 176.971 176.600 0.041 0.000 0.973 3 K CA -0.621 55.694 56.287 0.047 0.000 0.898 3 K CB 0.946 33.484 32.500 0.064 0.000 1.057 3 K HN 0.584 nan 8.250 nan 0.000 0.447 4 M N 1.552 121.175 119.600 0.038 0.000 2.245 4 M HA 0.007 4.488 4.480 0.002 0.000 0.344 4 M C 0.809 177.129 176.300 0.032 0.000 1.170 4 M CA 0.529 55.850 55.300 0.035 0.000 1.135 4 M CB 0.447 33.067 32.600 0.033 0.000 1.574 4 M HN 0.711 nan 8.290 nan 0.000 0.452 5 T N -0.906 113.666 114.554 0.030 0.000 2.940 5 T HA 0.410 4.761 4.350 0.002 0.000 0.288 5 T C 0.849 175.543 174.700 -0.010 0.000 1.045 5 T CA -0.997 61.110 62.100 0.012 0.000 1.018 5 T CB 1.143 70.043 68.868 0.054 0.000 1.151 5 T HN 0.727 nan 8.240 nan 0.000 0.529 6 I N 0.073 120.586 120.570 -0.096 0.000 2.800 6 I HA -0.086 4.085 4.170 0.002 0.000 0.266 6 I C 2.562 178.705 176.117 0.044 0.000 1.249 6 I CA 0.995 62.240 61.300 -0.092 0.000 1.458 6 I CB -0.115 37.709 38.000 -0.295 0.000 1.093 6 I HN 0.666 nan 8.210 nan 0.000 0.466 7 R N 0.277 120.803 120.500 0.044 0.000 2.161 7 R HA -0.069 4.272 4.340 0.002 0.000 0.213 7 R C 0.771 177.148 176.300 0.129 0.000 1.055 7 R CA 0.961 57.140 56.100 0.132 0.000 0.996 7 R CB 0.108 30.474 30.300 0.109 0.000 0.901 7 R HN 0.393 nan 8.270 nan 0.000 0.456 8 D N 0.723 121.173 120.400 0.083 0.000 2.325 8 D HA 0.007 4.648 4.640 0.002 0.000 0.234 8 D C 0.104 176.441 176.300 0.061 0.000 1.122 8 D CA 0.342 54.382 54.000 0.066 0.000 0.850 8 D CB 0.452 41.280 40.800 0.048 0.000 0.921 8 D HN 0.065 nan 8.370 nan 0.000 0.513 9 V N -2.134 117.825 119.914 0.075 0.000 3.007 9 V HA 0.438 4.559 4.120 0.002 0.000 0.311 9 V C -0.896 175.237 176.094 0.065 0.000 1.120 9 V CA -1.356 60.980 62.300 0.059 0.000 0.980 9 V CB 2.527 34.379 31.823 0.047 0.000 1.033 9 V HN -0.230 nan 8.190 nan 0.000 0.429 10 D N 1.789 122.215 120.400 0.043 0.000 2.317 10 D HA 0.435 5.076 4.640 0.002 0.000 0.252 10 D C 0.605 176.918 176.300 0.020 0.000 1.174 10 D CA -0.139 53.880 54.000 0.031 0.000 0.866 10 D CB 1.296 42.109 40.800 0.021 0.000 1.127 10 D HN 0.609 nan 8.370 nan 0.000 0.467 11 L N 2.366 123.594 121.223 0.007 0.000 2.515 11 L HA 0.169 4.510 4.340 0.002 0.000 0.223 11 L C 0.965 177.820 176.870 -0.025 0.000 1.079 11 L CA -0.328 54.505 54.840 -0.011 0.000 0.857 11 L CB -0.257 41.785 42.059 -0.028 0.000 1.050 11 L HN 0.331 nan 8.230 nan 0.000 0.476 12 K N 1.570 121.953 120.400 -0.028 0.000 2.473 12 K HA 0.069 4.390 4.320 0.002 0.000 0.277 12 K C 1.128 177.717 176.600 -0.018 0.000 1.052 12 K CA 1.112 57.382 56.287 -0.028 0.000 1.114 12 K CB -0.138 32.348 32.500 -0.023 0.000 0.869 12 K HN 0.294 nan 8.250 nan 0.000 0.481 13 G N 3.167 111.955 108.800 -0.020 0.000 2.212 13 G HA2 -0.337 3.624 3.960 0.002 0.000 0.266 13 G HA3 -0.337 3.624 3.960 0.002 0.000 0.266 13 G C -0.134 174.759 174.900 -0.013 0.000 0.978 13 G CA 0.730 45.821 45.100 -0.014 0.000 0.632 13 G HN 0.591 nan 8.290 nan 0.000 0.537 14 K N 0.158 120.550 120.400 -0.014 0.000 2.098 14 K HA 0.545 4.866 4.320 0.002 0.000 0.257 14 K C 0.459 177.050 176.600 -0.016 0.000 0.999 14 K CA -0.648 55.633 56.287 -0.011 0.000 0.924 14 K CB 0.805 33.302 32.500 -0.006 0.000 1.028 14 K HN 0.171 nan 8.250 nan 0.000 0.466 15 R N 1.271 121.762 120.500 -0.015 0.000 2.207 15 R HA 0.274 4.616 4.340 0.002 0.000 0.334 15 R C -0.887 175.401 176.300 -0.021 0.000 1.013 15 R CA -0.564 55.523 56.100 -0.021 0.000 0.858 15 R CB 0.988 31.273 30.300 -0.024 0.000 1.094 15 R HN 0.229 nan 8.270 nan 0.000 0.457 16 V N 5.561 125.456 119.914 -0.031 0.000 2.409 16 V HA 0.329 4.450 4.120 0.002 0.000 0.291 16 V C 0.008 176.066 176.094 -0.061 0.000 1.020 16 V CA -0.772 61.505 62.300 -0.038 0.000 0.848 16 V CB 1.700 33.496 31.823 -0.046 0.000 0.990 16 V HN 0.674 nan 8.190 nan 0.000 0.430 17 I N 5.820 126.358 120.570 -0.054 0.000 2.304 17 I HA 0.473 4.644 4.170 0.002 0.000 0.291 17 I C -0.103 175.909 176.117 -0.175 0.000 1.018 17 I CA -0.105 61.144 61.300 -0.085 0.000 1.260 17 I CB 0.790 38.773 38.000 -0.029 0.000 1.390 17 I HN 0.706 nan 8.210 nan 0.000 0.475 18 M N 7.730 127.200 119.600 -0.217 0.000 2.227 18 M HA 0.447 4.928 4.480 0.002 0.000 0.335 18 M C -0.890 175.222 176.300 -0.313 0.000 1.053 18 M CA -0.764 54.360 55.300 -0.293 0.000 0.973 18 M CB 0.911 33.378 32.600 -0.221 0.000 1.623 18 M HN 0.452 nan 8.290 nan 0.000 0.434 19 R N 4.471 124.762 120.500 -0.349 0.000 2.207 19 R HA 0.547 4.889 4.340 0.002 0.000 0.334 19 R C -1.443 174.710 176.300 -0.245 0.000 1.013 19 R CA -0.189 55.761 56.100 -0.249 0.000 0.858 19 R CB 0.385 30.613 30.300 -0.121 0.000 1.094 19 R HN 0.650 nan 8.270 nan 0.000 0.457 20 V N 0.094 119.808 119.914 -0.334 0.000 3.046 20 V HA 0.496 4.617 4.120 0.002 0.000 0.316 20 V C -0.179 175.738 176.094 -0.296 0.000 1.104 20 V CA -1.125 60.936 62.300 -0.398 0.000 1.006 20 V CB 2.308 33.616 31.823 -0.859 0.000 1.058 20 V HN 0.540 nan 8.190 nan 0.000 0.440 21 D N 1.778 122.109 120.400 -0.115 0.000 2.467 21 D HA 0.345 4.986 4.640 0.002 0.000 0.220 21 D C -0.740 175.687 176.300 0.212 0.000 1.103 21 D CA -0.334 53.681 54.000 0.025 0.000 0.886 21 D CB 0.810 41.671 40.800 0.101 0.000 1.025 21 D HN 0.468 nan 8.370 nan 0.000 0.514 22 F N 2.220 122.107 119.950 -0.104 0.000 2.837 22 F HA 0.171 4.699 4.527 0.001 0.000 0.298 22 F C 1.034 176.741 175.800 -0.154 0.000 1.161 22 F CA -0.956 56.984 58.000 -0.102 0.000 1.353 22 F CB -0.757 38.194 39.000 -0.082 0.000 0.951 22 F HN 0.242 nan 8.300 nan 0.000 0.508 23 N N 2.043 120.714 118.700 -0.048 0.000 2.895 23 N HA 0.173 4.914 4.740 0.002 0.000 0.277 23 N C -0.502 174.993 175.510 -0.025 0.000 1.185 23 N CA 0.137 53.097 53.050 -0.150 0.000 1.106 23 N CB 0.083 38.394 38.487 -0.294 0.000 1.422 23 N HN 0.073 nan 8.380 nan 0.000 0.521 24 V N 0.740 120.643 119.914 -0.018 0.000 2.850 24 V HA 0.789 4.910 4.120 0.002 0.000 0.315 24 V C -2.280 173.806 176.094 -0.014 0.000 1.064 24 V CA -2.160 60.126 62.300 -0.023 0.000 0.979 24 V CB 1.487 33.270 31.823 -0.067 0.000 1.039 24 V HN 0.300 nan 8.190 nan 0.000 0.452 25 P HA 0.381 nan 4.420 nan 0.000 0.282 25 P C -0.886 176.393 177.300 -0.034 0.000 1.262 25 P CA -0.058 63.035 63.100 -0.011 0.000 0.773 25 P CB 1.402 33.100 31.700 -0.003 0.000 0.879 26 V N 4.024 123.913 119.914 -0.042 0.000 2.604 26 V HA 0.519 4.640 4.120 0.002 0.000 0.305 26 V C 0.027 176.084 176.094 -0.062 0.000 1.043 26 V CA -0.540 61.725 62.300 -0.058 0.000 0.888 26 V CB 1.940 33.723 31.823 -0.067 0.000 0.995 26 V HN 0.480 nan 8.190 nan 0.000 0.429 27 K N 2.588 122.954 120.400 -0.057 0.000 2.507 27 K HA 0.520 4.841 4.320 0.002 0.000 0.251 27 K C -0.530 176.040 176.600 -0.050 0.000 0.943 27 K CA -0.262 55.993 56.287 -0.053 0.000 0.794 27 K CB 1.090 33.564 32.500 -0.043 0.000 1.188 27 K HN 0.590 nan 8.250 nan 0.000 0.428 28 D N 3.636 124.006 120.400 -0.050 0.000 2.751 28 D HA -0.184 4.457 4.640 0.002 0.000 0.233 28 D C 0.507 176.782 176.300 -0.043 0.000 1.149 28 D CA 2.036 56.011 54.000 -0.042 0.000 0.682 28 D CB -1.292 39.488 40.800 -0.034 0.000 1.068 28 D HN 1.086 nan 8.370 nan 0.000 0.429 29 G N -2.079 106.691 108.800 -0.051 0.000 2.147 29 G HA2 -0.195 3.766 3.960 0.002 0.000 0.244 29 G HA3 -0.195 3.766 3.960 0.002 0.000 0.244 29 G C 0.147 175.011 174.900 -0.060 0.000 1.005 29 G CA 0.254 45.322 45.100 -0.053 0.000 0.713 29 G HN 0.696 nan 8.290 nan 0.000 0.515 30 V N 0.108 119.986 119.914 -0.060 0.000 2.709 30 V HA 0.528 4.649 4.120 0.002 0.000 0.308 30 V C 0.602 176.656 176.094 -0.067 0.000 1.062 30 V CA -0.925 61.337 62.300 -0.063 0.000 0.901 30 V CB 2.188 33.980 31.823 -0.052 0.000 1.003 30 V HN 0.289 nan 8.190 nan 0.000 0.425 31 V N 5.130 124.996 119.914 -0.079 0.000 2.521 31 V HA 0.081 4.202 4.120 0.002 0.000 0.286 31 V C 1.108 177.161 176.094 -0.068 0.000 1.034 31 V CA 0.067 62.318 62.300 -0.083 0.000 1.045 31 V CB 1.169 32.925 31.823 -0.112 0.000 0.974 31 V HN 0.937 nan 8.190 nan 0.000 0.480 32 Q N 2.091 121.857 119.800 -0.057 0.000 2.212 32 Q HA 0.083 4.424 4.340 0.002 0.000 0.199 32 Q C 0.432 176.406 176.000 -0.044 0.000 0.950 32 Q CA 0.731 56.507 55.803 -0.046 0.000 0.863 32 Q CB 0.216 28.933 28.738 -0.036 0.000 0.944 32 Q HN 0.830 nan 8.270 nan 0.000 0.465 33 D N 0.628 120.998 120.400 -0.049 0.000 2.602 33 D HA 0.054 4.695 4.640 0.002 0.000 0.245 33 D C -0.802 175.456 176.300 -0.070 0.000 1.325 33 D CA -0.281 53.689 54.000 -0.049 0.000 0.952 33 D CB 1.005 41.786 40.800 -0.031 0.000 1.317 33 D HN -0.054 nan 8.370 nan 0.000 0.577 34 D N 1.491 121.841 120.400 -0.082 0.000 2.325 34 D HA -0.009 4.632 4.640 0.002 0.000 0.225 34 D C 1.040 177.281 176.300 -0.099 0.000 1.096 34 D CA -0.029 53.903 54.000 -0.113 0.000 0.844 34 D CB 0.090 40.816 40.800 -0.123 0.000 0.925 34 D HN 0.225 nan 8.370 nan 0.000 0.513 35 T N 0.672 115.184 114.554 -0.070 0.000 2.653 35 T HA -0.221 4.130 4.350 0.002 0.000 0.268 35 T C 1.866 176.545 174.700 -0.035 0.000 1.035 35 T CA 1.472 63.539 62.100 -0.055 0.000 1.154 35 T CB -0.117 68.716 68.868 -0.058 0.000 0.862 35 T HN 0.271 nan 8.240 nan 0.000 0.441 36 R N 0.114 120.600 120.500 -0.024 0.000 2.096 36 R HA 0.045 4.386 4.340 0.002 0.000 0.235 36 R C 2.453 178.792 176.300 0.066 0.000 1.127 36 R CA 1.104 57.230 56.100 0.042 0.000 0.968 36 R CB -0.432 29.911 30.300 0.071 0.000 0.861 36 R HN 0.446 nan 8.270 nan 0.000 0.440 37 I N 0.073 120.569 120.570 -0.124 0.000 2.193 37 I HA -0.224 3.947 4.170 0.002 0.000 0.240 37 I C 2.382 178.462 176.117 -0.062 0.000 1.084 37 I CA 1.190 62.303 61.300 -0.313 0.000 1.365 37 I CB -0.289 37.359 38.000 -0.586 0.000 1.064 37 I HN 0.076 nan 8.210 nan 0.000 0.410 38 R N 0.947 121.410 120.500 -0.061 0.000 2.105 38 R HA -0.146 4.195 4.340 0.002 0.000 0.239 38 R C 2.398 178.717 176.300 0.032 0.000 1.135 38 R CA 1.481 57.572 56.100 -0.015 0.000 0.967 38 R CB -0.462 29.820 30.300 -0.030 0.000 0.861 38 R HN 0.388 nan 8.270 nan 0.000 0.442 39 A N 0.840 123.686 122.820 0.043 0.000 2.015 39 A HA -0.046 4.275 4.320 0.002 0.000 0.219 39 A C 2.183 179.830 177.584 0.105 0.000 1.163 39 A CA 1.570 53.643 52.037 0.060 0.000 0.646 39 A CB -0.290 18.741 19.000 0.050 0.000 0.806 39 A HN 0.389 nan 8.150 nan 0.000 0.448 40 A N -0.661 122.256 122.820 0.161 0.000 2.132 40 A HA 0.283 4.604 4.320 0.002 0.000 0.213 40 A C 1.933 179.614 177.584 0.161 0.000 1.154 40 A CA 0.465 52.611 52.037 0.183 0.000 0.753 40 A CB -0.400 18.784 19.000 0.307 0.000 0.826 40 A HN 0.430 nan 8.150 nan 0.000 0.469 41 L N -0.196 121.114 121.223 0.145 0.000 2.021 41 L HA -0.200 4.141 4.340 0.002 0.000 0.215 41 L C -0.368 176.584 176.870 0.137 0.000 1.074 41 L CA 2.030 56.944 54.840 0.123 0.000 0.760 41 L CB -1.693 40.415 42.059 0.081 0.000 0.889 41 L HN 0.235 nan 8.230 nan 0.000 0.433 42 P HA -0.182 nan 4.420 nan 0.000 0.215 42 P C 1.634 179.130 177.300 0.326 0.000 1.163 42 P CA 1.815 65.059 63.100 0.240 0.000 0.894 42 P CB -0.112 31.740 31.700 0.253 0.000 0.791 43 T N -0.547 114.138 114.554 0.219 0.000 2.684 43 T HA -0.148 4.203 4.350 0.002 0.000 0.267 43 T C 1.785 176.510 174.700 0.042 0.000 1.036 43 T CA 1.283 63.363 62.100 -0.034 0.000 1.148 43 T CB -0.986 67.782 68.868 -0.166 0.000 0.863 43 T HN 0.066 nan 8.240 nan 0.000 0.436 44 I N 0.683 121.294 120.570 0.068 0.000 2.142 44 I HA -0.193 3.978 4.170 0.002 0.000 0.240 44 I C 2.592 178.763 176.117 0.089 0.000 1.078 44 I CA 1.420 62.758 61.300 0.064 0.000 1.343 44 I CB -0.326 37.725 38.000 0.083 0.000 1.046 44 I HN 0.190 nan 8.210 nan 0.000 0.405 45 K N -0.066 120.407 120.400 0.123 0.000 2.063 45 K HA -0.254 4.067 4.320 0.002 0.000 0.208 45 K C 2.223 178.907 176.600 0.140 0.000 1.048 45 K CA 1.850 58.207 56.287 0.117 0.000 0.928 45 K CB -0.450 32.125 32.500 0.125 0.000 0.713 45 K HN 0.263 nan 8.250 nan 0.000 0.442 46 Y N 1.514 121.872 120.300 0.097 0.000 2.097 46 Y HA -0.297 4.256 4.550 0.004 0.000 0.282 46 Y C 2.287 178.213 175.900 0.043 0.000 1.152 46 Y CA 1.634 59.804 58.100 0.117 0.000 1.136 46 Y CB -0.468 38.149 38.460 0.261 0.000 0.975 46 Y HN 0.059 nan 8.280 nan 0.000 0.498 47 A N 0.490 123.350 122.820 0.066 0.000 1.908 47 A HA -0.199 4.122 4.320 0.002 0.000 0.218 47 A C 2.309 179.842 177.584 -0.086 0.000 1.181 47 A CA 2.030 54.040 52.037 -0.045 0.000 0.627 47 A CB -1.254 17.744 19.000 -0.002 0.000 0.818 47 A HN 0.586 nan 8.150 nan 0.000 0.445 48 L N -0.903 120.296 121.223 -0.040 0.000 2.046 48 L HA -0.219 4.122 4.340 0.002 0.000 0.208 48 L C 2.536 179.369 176.870 -0.062 0.000 1.077 48 L CA 1.761 56.579 54.840 -0.036 0.000 0.747 48 L CB -0.659 41.398 42.059 -0.004 0.000 0.896 48 L HN 0.478 nan 8.230 nan 0.000 0.432 49 E N -0.467 119.681 120.200 -0.087 0.000 2.208 49 E HA -0.172 4.180 4.350 0.002 0.000 0.193 49 E C 1.826 178.336 176.600 -0.150 0.000 0.988 49 E CA 0.513 56.853 56.400 -0.100 0.000 0.828 49 E CB 0.079 29.725 29.700 -0.089 0.000 0.763 49 E HN 0.417 nan 8.360 nan 0.000 0.478 50 Q N -0.358 119.302 119.800 -0.233 0.000 2.415 50 Q HA 0.047 4.388 4.340 0.002 0.000 0.206 50 Q C 0.808 176.736 176.000 -0.120 0.000 0.946 50 Q CA 0.677 56.347 55.803 -0.221 0.000 0.951 50 Q CB 0.733 29.269 28.738 -0.335 0.000 1.026 50 Q HN 0.388 nan 8.270 nan 0.000 0.510 51 G N 0.812 109.557 108.800 -0.091 0.000 2.225 51 G HA2 -0.244 3.717 3.960 0.002 0.000 0.264 51 G HA3 -0.244 3.717 3.960 0.002 0.000 0.264 51 G C 0.187 175.059 174.900 -0.047 0.000 1.060 51 G CA 0.307 45.373 45.100 -0.056 0.000 0.833 51 G HN 0.565 nan 8.290 nan 0.000 0.498 52 A N -0.551 122.237 122.820 -0.052 0.000 2.269 52 A HA 0.817 5.138 4.320 0.002 0.000 0.319 52 A C 0.441 178.008 177.584 -0.030 0.000 1.110 52 A CA -0.477 51.536 52.037 -0.039 0.000 0.847 52 A CB 0.812 19.786 19.000 -0.043 0.000 1.161 52 A HN 0.384 nan 8.150 nan 0.000 0.497 53 K N 0.880 121.265 120.400 -0.025 0.000 2.263 53 K HA 0.495 4.816 4.320 0.002 0.000 0.272 53 K C -1.369 175.215 176.600 -0.027 0.000 1.033 53 K CA -0.352 55.922 56.287 -0.021 0.000 0.884 53 K CB 1.582 34.071 32.500 -0.018 0.000 1.107 53 K HN 0.355 nan 8.250 nan 0.000 0.460 54 V N 5.365 125.264 119.914 -0.024 0.000 2.398 54 V HA 0.397 4.518 4.120 0.002 0.000 0.286 54 V C -0.121 175.952 176.094 -0.037 0.000 1.026 54 V CA -0.811 61.468 62.300 -0.034 0.000 0.868 54 V CB 1.105 32.910 31.823 -0.030 0.000 0.982 54 V HN 0.610 nan 8.190 nan 0.000 0.443 55 I N 5.852 126.385 120.570 -0.060 0.000 2.406 55 I HA 0.459 4.630 4.170 0.002 0.000 0.290 55 I C -0.476 175.572 176.117 -0.114 0.000 0.999 55 I CA -0.228 61.027 61.300 -0.074 0.000 1.124 55 I CB 1.582 39.530 38.000 -0.087 0.000 1.289 55 I HN 0.360 nan 8.210 nan 0.000 0.441 56 L N 6.875 128.035 121.223 -0.106 0.000 2.309 56 L HA 0.615 4.956 4.340 0.002 0.000 0.282 56 L C -0.658 176.092 176.870 -0.200 0.000 1.036 56 L CA -0.610 54.132 54.840 -0.163 0.000 0.806 56 L CB 1.439 43.423 42.059 -0.125 0.000 1.220 56 L HN 0.409 nan 8.230 nan 0.000 0.429 57 L N 2.133 123.188 121.223 -0.280 0.000 2.381 57 L HA 0.724 5.065 4.340 0.002 0.000 0.268 57 L C -0.349 176.363 176.870 -0.264 0.000 0.997 57 L CA -0.244 54.403 54.840 -0.322 0.000 0.818 57 L CB 2.134 43.899 42.059 -0.490 0.000 1.310 57 L HN 0.668 nan 8.230 nan 0.000 0.416 58 S N 0.446 116.042 115.700 -0.173 0.000 2.595 58 S HA 0.443 4.914 4.470 0.002 0.000 0.270 58 S C -1.565 173.044 174.600 0.015 0.000 1.145 58 S CA -0.762 57.384 58.200 -0.089 0.000 0.825 58 S CB 1.340 64.457 63.200 -0.138 0.000 1.107 58 S HN 0.801 nan 8.310 nan 0.000 0.461 59 H N 1.652 120.716 119.070 -0.012 0.000 2.615 59 H HA 0.879 5.436 4.556 0.002 0.000 0.346 59 H C -1.392 173.961 175.328 0.041 0.000 1.200 59 H CA -0.959 55.091 56.048 0.004 0.000 1.264 59 H CB 1.393 31.181 29.762 0.043 0.000 1.699 59 H HN 0.508 nan 8.280 nan 0.000 0.567 60 L N 1.074 122.304 121.223 0.011 0.000 2.580 60 L HA 0.446 4.787 4.340 0.002 0.000 0.266 60 L C 0.406 177.429 176.870 0.255 0.000 0.955 60 L CA 1.072 55.936 54.840 0.040 0.000 0.886 60 L CB 1.245 43.356 42.059 0.087 0.000 1.263 60 L HN 1.269 nan 8.230 nan 0.000 0.406 61 G N 4.299 113.273 108.800 0.289 0.000 2.601 61 G HA2 -0.259 3.702 3.960 0.002 0.000 0.261 61 G HA3 -0.259 3.702 3.960 0.002 0.000 0.261 61 G C -0.229 174.761 174.900 0.151 0.000 1.289 61 G CA 0.188 45.485 45.100 0.329 0.000 0.920 61 G HN 0.751 nan 8.290 nan 0.000 0.571 62 R N 0.702 121.163 120.500 -0.065 0.000 2.564 62 R HA 0.391 4.732 4.340 0.002 0.000 0.282 62 R C -2.543 173.519 176.300 -0.398 0.000 1.573 62 R CA -1.291 54.725 56.100 -0.141 0.000 1.588 62 R CB 1.503 31.791 30.300 -0.021 0.000 1.154 62 R HN 0.337 nan 8.270 nan 0.000 0.606 63 P HA 0.051 nan 4.420 nan 0.000 0.271 63 P C 0.303 177.494 177.300 -0.183 0.000 1.233 63 P CA -0.353 62.445 63.100 -0.504 0.000 0.789 63 P CB 0.899 32.545 31.700 -0.091 0.000 0.951 64 K N 0.540 120.875 120.400 -0.110 0.000 2.360 64 K HA -0.023 4.298 4.320 0.002 0.000 0.201 64 K C 1.050 177.625 176.600 -0.041 0.000 1.046 64 K CA 1.197 57.450 56.287 -0.056 0.000 0.945 64 K CB -0.426 32.053 32.500 -0.035 0.000 0.750 64 K HN 0.843 nan 8.250 nan 0.000 0.464 65 G N 1.467 110.254 108.800 -0.022 0.000 2.173 65 G HA2 -0.164 3.797 3.960 0.002 0.000 0.142 65 G HA3 -0.164 3.797 3.960 0.002 0.000 0.142 65 G C -0.485 174.405 174.900 -0.016 0.000 1.019 65 G CA -0.055 45.044 45.100 -0.001 0.000 0.699 65 G HN 0.425 nan 8.290 nan 0.000 0.495 66 E N -0.190 119.979 120.200 -0.052 0.000 2.369 66 E HA 0.709 5.060 4.350 0.002 0.000 0.270 66 E C -3.190 173.190 176.600 -0.366 0.000 0.909 66 E CA -2.530 53.781 56.400 -0.147 0.000 0.775 66 E CB 2.320 31.947 29.700 -0.122 0.000 1.270 66 E HN 0.024 nan 8.360 nan 0.000 0.445 67 P HA 0.114 nan 4.420 nan 0.000 0.269 67 P C -1.122 175.820 177.300 -0.597 0.000 1.215 67 P CA -0.170 62.170 63.100 -1.266 0.000 0.780 67 P CB 0.652 31.912 31.700 -0.733 0.000 0.898 68 S N 2.802 118.245 115.700 -0.429 0.000 2.652 68 S HA 0.243 4.714 4.470 0.002 0.000 0.273 68 S C -2.193 172.535 174.600 0.213 0.000 1.172 68 S CA -0.705 57.536 58.200 0.067 0.000 1.009 68 S CB 1.578 65.018 63.200 0.401 0.000 1.094 68 S HN 0.252 nan 8.310 nan 0.000 0.471 69 P HA -0.234 nan 4.420 nan 0.000 0.217 69 P C 1.635 179.011 177.300 0.126 0.000 1.151 69 P CA 1.165 64.348 63.100 0.138 0.000 0.849 69 P CB 0.114 31.854 31.700 0.067 0.000 0.787 70 E N -0.929 119.292 120.200 0.035 0.000 2.333 70 E HA -0.164 4.187 4.350 0.002 0.000 0.198 70 E C 0.767 177.233 176.600 -0.222 0.000 1.007 70 E CA 1.178 57.484 56.400 -0.156 0.000 0.845 70 E CB -0.850 28.647 29.700 -0.338 0.000 0.766 70 E HN 0.297 nan 8.360 nan 0.000 0.507 71 F N 1.393 121.480 119.950 0.228 0.000 2.639 71 F HA 0.249 4.777 4.527 0.001 0.000 0.302 71 F C 1.051 176.989 175.800 0.231 0.000 1.097 71 F CA -0.483 57.666 58.000 0.250 0.000 1.294 71 F CB 0.679 39.903 39.000 0.373 0.000 1.027 71 F HN -0.153 nan 8.300 nan 0.000 0.550 72 S N 0.583 116.523 115.700 0.401 0.000 2.585 72 S HA 0.216 4.687 4.470 0.002 0.000 0.273 72 S C 1.072 175.735 174.600 0.104 0.000 1.339 72 S CA -0.406 57.982 58.200 0.314 0.000 1.028 72 S CB 0.664 64.058 63.200 0.322 0.000 0.906 72 S HN 0.351 nan 8.310 nan 0.000 0.528 73 L N 3.565 124.840 121.223 0.087 0.000 2.611 73 L HA 0.159 4.500 4.340 0.002 0.000 0.229 73 L C 2.327 178.890 176.870 -0.511 0.000 1.137 73 L CA 0.341 55.144 54.840 -0.061 0.000 0.901 73 L CB -0.746 41.395 42.059 0.136 0.000 1.098 73 L HN 0.877 nan 8.230 nan 0.000 0.456 74 A N 1.404 123.819 122.820 -0.674 0.000 1.883 74 A HA -0.129 4.192 4.320 0.002 0.000 0.217 74 A C -0.181 177.117 177.584 -0.476 0.000 1.186 74 A CA 1.561 53.043 52.037 -0.926 0.000 0.624 74 A CB -1.499 17.273 19.000 -0.380 0.000 0.822 74 A HN 0.274 nan 8.150 nan 0.000 0.444 75 P HA -0.071 nan 4.420 nan 0.000 0.218 75 P C 1.532 178.717 177.300 -0.191 0.000 1.149 75 P CA 1.054 64.046 63.100 -0.180 0.000 0.817 75 P CB -0.058 31.568 31.700 -0.124 0.000 0.785 76 V N 0.080 119.869 119.914 -0.208 0.000 2.427 76 V HA -0.207 3.915 4.120 0.002 0.000 0.248 76 V C 2.436 178.416 176.094 -0.190 0.000 1.051 76 V CA 2.103 64.285 62.300 -0.197 0.000 1.048 76 V CB -1.661 30.081 31.823 -0.134 0.000 0.666 76 V HN 0.091 nan 8.190 nan 0.000 0.456 77 A N 0.114 122.800 122.820 -0.223 0.000 1.902 77 A HA -0.245 4.077 4.320 0.002 0.000 0.217 77 A C 2.270 179.789 177.584 -0.108 0.000 1.181 77 A CA 2.026 53.983 52.037 -0.134 0.000 0.623 77 A CB -0.411 18.468 19.000 -0.202 0.000 0.818 77 A HN 0.556 nan 8.150 nan 0.000 0.443 78 K N -0.913 119.401 120.400 -0.144 0.000 2.026 78 K HA -0.168 4.154 4.320 0.002 0.000 0.208 78 K C 2.333 178.879 176.600 -0.091 0.000 1.048 78 K CA 1.620 57.849 56.287 -0.096 0.000 0.929 78 K CB -0.168 32.273 32.500 -0.099 0.000 0.713 78 K HN 0.297 nan 8.250 nan 0.000 0.439 79 R N 1.362 121.790 120.500 -0.121 0.000 2.081 79 R HA -0.099 4.242 4.340 0.002 0.000 0.235 79 R C 2.083 178.307 176.300 -0.127 0.000 1.131 79 R CA 1.064 57.089 56.100 -0.126 0.000 0.960 79 R CB -0.715 29.489 30.300 -0.160 0.000 0.856 79 R HN 0.160 nan 8.270 nan 0.000 0.436 80 L N 0.149 121.284 121.223 -0.145 0.000 2.046 80 L HA -0.100 4.241 4.340 0.002 0.000 0.208 80 L C 1.877 178.721 176.870 -0.044 0.000 1.077 80 L CA 1.987 56.760 54.840 -0.111 0.000 0.747 80 L CB -0.784 41.237 42.059 -0.062 0.000 0.896 80 L HN 0.162 nan 8.230 nan 0.000 0.432 81 S N -0.381 115.299 115.700 -0.032 0.000 2.368 81 S HA -0.210 4.262 4.470 0.002 0.000 0.225 81 S C 1.764 176.353 174.600 -0.019 0.000 1.030 81 S CA 1.608 59.800 58.200 -0.012 0.000 0.999 81 S CB -0.341 62.854 63.200 -0.008 0.000 0.844 81 S HN 0.577 nan 8.310 nan 0.000 0.459 82 E N 0.921 121.100 120.200 -0.035 0.000 2.051 82 E HA -0.101 4.250 4.350 0.002 0.000 0.192 82 E C 2.055 178.637 176.600 -0.030 0.000 0.991 82 E CA 1.024 57.405 56.400 -0.033 0.000 0.799 82 E CB -0.296 29.378 29.700 -0.043 0.000 0.748 82 E HN 0.400 nan 8.360 nan 0.000 0.449 83 L N 0.281 121.479 121.223 -0.042 0.000 2.141 83 L HA -0.168 4.173 4.340 0.002 0.000 0.209 83 L C 2.348 179.210 176.870 -0.013 0.000 1.094 83 L CA 0.372 55.192 54.840 -0.035 0.000 0.763 83 L CB -0.146 41.879 42.059 -0.056 0.000 0.908 83 L HN 0.163 nan 8.230 nan 0.000 0.437 84 L N -0.233 120.987 121.223 -0.005 0.000 2.209 84 L HA 0.136 4.477 4.340 0.002 0.000 0.207 84 L C 1.552 178.428 176.870 0.011 0.000 1.094 84 L CA 1.470 56.318 54.840 0.013 0.000 0.790 84 L CB -0.618 41.455 42.059 0.023 0.000 0.932 84 L HN 0.359 nan 8.230 nan 0.000 0.447 85 G N -0.068 108.735 108.800 0.004 0.000 2.147 85 G HA2 -0.292 3.669 3.960 0.002 0.000 0.244 85 G HA3 -0.292 3.669 3.960 0.002 0.000 0.244 85 G C 0.394 175.299 174.900 0.008 0.000 1.005 85 G CA 0.518 45.620 45.100 0.004 0.000 0.713 85 G HN 0.385 nan 8.290 nan 0.000 0.515 86 K N -0.209 120.197 120.400 0.011 0.000 2.498 86 K HA 0.373 4.694 4.320 0.002 0.000 0.254 86 K C -0.160 176.450 176.600 0.018 0.000 0.933 86 K CA -0.869 55.426 56.287 0.015 0.000 0.806 86 K CB 2.155 34.666 32.500 0.018 0.000 1.301 86 K HN 0.248 nan 8.250 nan 0.000 0.432 87 E N 2.143 122.354 120.200 0.019 0.000 2.452 87 E HA 0.055 4.406 4.350 0.002 0.000 0.261 87 E C -1.112 175.510 176.600 0.037 0.000 0.987 87 E CA -0.066 56.350 56.400 0.026 0.000 0.926 87 E CB 0.705 30.421 29.700 0.026 0.000 0.934 87 E HN 0.169 nan 8.360 nan 0.000 0.452 88 V N 5.379 125.322 119.914 0.048 0.000 2.495 88 V HA 0.249 4.370 4.120 0.002 0.000 0.298 88 V C -0.279 175.873 176.094 0.096 0.000 1.031 88 V CA -0.780 61.562 62.300 0.070 0.000 0.871 88 V CB 1.763 33.632 31.823 0.076 0.000 0.988 88 V HN 0.646 nan 8.190 nan 0.000 0.432 89 K N 4.211 124.671 120.400 0.100 0.000 2.234 89 K HA 0.491 4.812 4.320 0.002 0.000 0.282 89 K C -1.049 175.664 176.600 0.189 0.000 1.039 89 K CA -0.297 56.060 56.287 0.116 0.000 0.928 89 K CB 1.315 33.857 32.500 0.069 0.000 1.039 89 K HN 0.500 nan 8.250 nan 0.000 0.470 90 F N 2.934 122.905 119.950 0.035 0.000 2.482 90 F HA 0.339 4.868 4.527 0.003 0.000 0.331 90 F C -0.935 174.895 175.800 0.050 0.000 1.115 90 F CA -1.015 57.010 58.000 0.042 0.000 0.955 90 F CB 1.225 40.251 39.000 0.043 0.000 1.136 90 F HN 0.126 nan 8.300 nan 0.000 0.452 91 V N 8.480 128.002 119.914 -0.655 0.000 2.357 91 V HA 0.355 4.476 4.120 0.002 0.000 0.284 91 V C -1.910 173.694 176.094 -0.817 0.000 1.018 91 V CA -1.520 60.487 62.300 -0.489 0.000 0.841 91 V CB 1.798 33.495 31.823 -0.211 0.000 0.991 91 V HN 0.614 nan 8.190 nan 0.000 0.437 92 P HA 0.308 nan 4.420 nan 0.000 0.237 92 P C -0.386 176.879 177.300 -0.058 0.000 1.723 92 P CA 0.286 63.206 63.100 -0.301 0.000 0.882 92 P CB 0.379 32.076 31.700 -0.005 0.000 1.810 93 A N -0.472 122.304 122.820 -0.074 0.000 2.594 93 A HA 0.486 4.807 4.320 0.002 0.000 0.295 93 A C 0.518 178.170 177.584 0.113 0.000 1.071 93 A CA -0.476 51.596 52.037 0.059 0.000 0.685 93 A CB 1.174 20.199 19.000 0.042 0.000 1.285 93 A HN -0.104 nan 8.150 nan 0.000 0.405 94 V N 0.265 120.308 119.914 0.214 0.000 2.922 94 V HA 0.202 4.323 4.120 0.002 0.000 0.242 94 V C 0.641 176.987 176.094 0.420 0.000 1.094 94 V CA 1.388 63.896 62.300 0.346 0.000 1.106 94 V CB 0.502 32.572 31.823 0.412 0.000 0.799 94 V HN 1.245 nan 8.190 nan 0.000 0.474 95 V N -2.557 117.477 119.914 0.201 0.000 3.130 95 V HA 1.061 5.182 4.120 0.002 0.000 0.310 95 V C -0.246 175.783 176.094 -0.108 0.000 1.158 95 V CA -0.211 62.053 62.300 -0.059 0.000 1.029 95 V CB 1.167 32.740 31.823 -0.416 0.000 1.057 95 V HN 0.808 nan 8.190 nan 0.000 0.436 96 G N 1.352 109.992 108.800 -0.268 0.000 2.371 96 G HA2 0.033 3.994 3.960 0.002 0.000 0.663 96 G HA3 0.033 3.994 3.960 0.002 0.000 0.663 96 G C -0.407 174.524 174.900 0.052 0.000 1.311 96 G CA 0.116 45.155 45.100 -0.103 0.000 0.985 96 G HN 0.809 nan 8.290 nan 0.000 0.566 97 D N -0.285 120.134 120.400 0.031 0.000 2.144 97 D HA -0.061 4.580 4.640 0.002 0.000 0.199 97 D C 1.972 178.310 176.300 0.064 0.000 0.984 97 D CA 1.486 55.520 54.000 0.056 0.000 0.834 97 D CB -0.045 40.771 40.800 0.027 0.000 0.955 97 D HN 0.626 nan 8.370 nan 0.000 0.465 98 E N 0.417 120.647 120.200 0.049 0.000 2.085 98 E HA -0.149 4.203 4.350 0.002 0.000 0.194 98 E C 2.045 178.680 176.600 0.059 0.000 0.994 98 E CA 0.782 57.206 56.400 0.040 0.000 0.801 98 E CB 0.232 29.947 29.700 0.024 0.000 0.743 98 E HN 0.031 nan 8.360 nan 0.000 0.453 99 V N 0.861 120.839 119.914 0.108 0.000 2.379 99 V HA -0.215 3.906 4.120 0.002 0.000 0.245 99 V C 2.129 178.303 176.094 0.134 0.000 1.044 99 V CA 1.821 64.209 62.300 0.146 0.000 1.036 99 V CB -0.321 31.676 31.823 0.290 0.000 0.664 99 V HN 0.190 nan 8.190 nan 0.000 0.453 100 K N 0.196 120.700 120.400 0.173 0.000 2.057 100 K HA -0.208 4.113 4.320 0.002 0.000 0.207 100 K C 2.249 178.885 176.600 0.059 0.000 1.049 100 K CA 1.413 57.769 56.287 0.114 0.000 0.931 100 K CB -0.225 32.363 32.500 0.147 0.000 0.714 100 K HN 0.154 nan 8.250 nan 0.000 0.440 101 K N 1.310 121.744 120.400 0.056 0.000 2.026 101 K HA -0.075 4.246 4.320 0.002 0.000 0.208 101 K C 1.871 178.486 176.600 0.025 0.000 1.048 101 K CA 1.628 57.936 56.287 0.034 0.000 0.929 101 K CB -0.510 32.008 32.500 0.031 0.000 0.713 101 K HN 0.142 nan 8.250 nan 0.000 0.439 102 A N 0.014 122.849 122.820 0.025 0.000 1.877 102 A HA -0.117 4.204 4.320 0.002 0.000 0.216 102 A C 2.342 179.932 177.584 0.009 0.000 1.186 102 A CA 1.967 54.013 52.037 0.015 0.000 0.620 102 A CB -0.887 18.118 19.000 0.009 0.000 0.822 102 A HN 0.113 nan 8.150 nan 0.000 0.443 103 V N 0.209 120.127 119.914 0.007 0.000 2.407 103 V HA -0.281 3.840 4.120 0.002 0.000 0.248 103 V C 2.508 178.599 176.094 -0.006 0.000 1.055 103 V CA 2.318 64.614 62.300 -0.008 0.000 1.049 103 V CB -0.764 31.045 31.823 -0.024 0.000 0.662 103 V HN 0.778 nan 8.190 nan 0.000 0.455 104 E N 0.548 120.749 120.200 0.001 0.000 2.051 104 E HA -0.242 4.109 4.350 0.002 0.000 0.192 104 E C 1.726 178.328 176.600 0.003 0.000 0.991 104 E CA 1.448 57.849 56.400 0.002 0.000 0.799 104 E CB -0.053 29.653 29.700 0.009 0.000 0.748 104 E HN 0.718 nan 8.360 nan 0.000 0.449 105 E N 0.300 120.504 120.200 0.006 0.000 2.403 105 E HA 0.022 4.373 4.350 0.002 0.000 0.187 105 E C -0.592 176.012 176.600 0.005 0.000 1.073 105 E CA -0.428 55.976 56.400 0.007 0.000 0.888 105 E CB 0.273 29.979 29.700 0.010 0.000 1.035 105 E HN 0.090 nan 8.360 nan 0.000 0.471 106 L N 1.895 123.119 121.223 0.002 0.000 2.290 106 L HA 0.163 4.504 4.340 0.002 0.000 0.284 106 L C -0.072 176.797 176.870 -0.002 0.000 1.078 106 L CA 0.097 54.937 54.840 0.000 0.000 0.815 106 L CB 0.527 42.583 42.059 -0.004 0.000 1.162 106 L HN -0.171 nan 8.230 nan 0.000 0.435 107 K N 3.350 123.750 120.400 -0.000 0.000 2.109 107 K HA 0.340 4.661 4.320 0.002 0.000 0.243 107 K C -0.361 176.236 176.600 -0.006 0.000 1.006 107 K CA -0.816 55.470 56.287 -0.002 0.000 0.917 107 K CB 0.734 33.234 32.500 0.000 0.000 1.081 107 K HN 0.525 nan 8.250 nan 0.000 0.468 108 E N 0.186 120.381 120.200 -0.008 0.000 2.414 108 E HA 0.017 4.368 4.350 0.002 0.000 0.263 108 E C 0.535 177.127 176.600 -0.013 0.000 1.000 108 E CA 0.527 56.919 56.400 -0.013 0.000 0.914 108 E CB 0.319 30.010 29.700 -0.015 0.000 0.948 108 E HN 0.835 nan 8.360 nan 0.000 0.444 109 G N 2.890 111.680 108.800 -0.017 0.000 2.176 109 G HA2 -0.302 3.659 3.960 0.002 0.000 0.252 109 G HA3 -0.302 3.659 3.960 0.002 0.000 0.252 109 G C -0.109 174.789 174.900 -0.004 0.000 1.024 109 G CA 0.183 45.275 45.100 -0.014 0.000 0.755 109 G HN 0.542 nan 8.290 nan 0.000 0.507 110 E N -1.060 119.139 120.200 -0.002 0.000 2.227 110 E HA 0.626 4.978 4.350 0.002 0.000 0.268 110 E C -0.344 176.261 176.600 0.008 0.000 0.907 110 E CA -0.929 55.475 56.400 0.006 0.000 0.786 110 E CB 2.601 32.305 29.700 0.007 0.000 1.191 110 E HN 0.135 nan 8.360 nan 0.000 0.411 111 V N 2.686 122.612 119.914 0.020 0.000 2.604 111 V HA 0.441 4.563 4.120 0.002 0.000 0.305 111 V C -0.871 175.245 176.094 0.037 0.000 1.043 111 V CA -0.917 61.398 62.300 0.025 0.000 0.888 111 V CB 1.648 33.496 31.823 0.042 0.000 0.995 111 V HN 0.442 nan 8.190 nan 0.000 0.429 112 L N 5.084 126.325 121.223 0.029 0.000 2.385 112 L HA 0.785 5.126 4.340 0.002 0.000 0.273 112 L C -1.256 175.643 176.870 0.049 0.000 0.990 112 L CA -0.497 54.367 54.840 0.039 0.000 0.821 112 L CB 1.710 43.775 42.059 0.010 0.000 1.279 112 L HN 0.650 nan 8.230 nan 0.000 0.412 113 L N 5.313 126.604 121.223 0.113 0.000 2.313 113 L HA 0.600 4.941 4.340 0.002 0.000 0.283 113 L C -1.136 175.799 176.870 0.108 0.000 1.013 113 L CA -0.203 54.730 54.840 0.154 0.000 0.816 113 L CB 1.361 43.598 42.059 0.297 0.000 1.236 113 L HN 0.621 nan 8.230 nan 0.000 0.419 114 L N 2.159 123.393 121.223 0.018 0.000 2.454 114 L HA 0.451 4.792 4.340 0.002 0.000 0.256 114 L C 0.382 177.265 176.870 0.022 0.000 1.136 114 L CA -0.803 54.003 54.840 -0.057 0.000 0.804 114 L CB 1.116 43.148 42.059 -0.045 0.000 1.181 114 L HN 0.627 nan 8.230 nan 0.000 0.469 115 E N 1.059 121.234 120.200 -0.042 0.000 2.392 115 E HA -0.029 4.322 4.350 0.002 0.000 0.256 115 E C -0.067 176.541 176.600 0.014 0.000 1.145 115 E CA -0.314 56.138 56.400 0.085 0.000 0.929 115 E CB 0.370 30.134 29.700 0.107 0.000 0.998 115 E HN 0.376 nan 8.360 nan 0.000 0.442 116 N N 0.906 119.494 118.700 -0.186 0.000 2.132 116 N HA -0.129 4.612 4.740 0.002 0.000 0.280 116 N C 0.567 175.981 175.510 -0.160 0.000 1.318 116 N CA 0.970 53.808 53.050 -0.352 0.000 0.822 116 N CB 0.468 38.330 38.487 -1.041 0.000 1.058 116 N HN 0.605 nan 8.380 nan 0.000 0.489 117 T N 1.828 116.393 114.554 0.018 0.000 2.881 117 T HA -0.104 4.247 4.350 0.002 0.000 0.270 117 T C 1.468 176.313 174.700 0.240 0.000 1.068 117 T CA 0.979 63.201 62.100 0.204 0.000 1.131 117 T CB -0.036 68.936 68.868 0.174 0.000 0.871 117 T HN 0.541 nan 8.240 nan 0.000 0.479 118 R N -0.221 120.355 120.500 0.127 0.000 2.339 118 R HA 0.173 4.514 4.340 0.002 0.000 0.199 118 R C 1.006 177.465 176.300 0.266 0.000 1.018 118 R CA 0.157 56.338 56.100 0.135 0.000 1.036 118 R CB -0.268 30.072 30.300 0.068 0.000 0.899 118 R HN 0.350 nan 8.270 nan 0.000 0.473 119 F N -0.241 119.786 119.950 0.129 0.000 2.748 119 F HA 0.024 4.552 4.527 0.001 0.000 0.299 119 F C 1.051 176.903 175.800 0.087 0.000 1.154 119 F CA 0.250 58.306 58.000 0.094 0.000 1.446 119 F CB -0.460 38.615 39.000 0.124 0.000 1.112 119 F HN 0.011 nan 8.300 nan 0.000 0.584 120 H N 2.369 121.571 119.070 0.219 0.000 2.481 120 H HA 0.203 4.760 4.556 0.002 0.000 0.333 120 H C -1.760 173.588 175.328 0.033 0.000 1.066 120 H CA -2.098 54.008 56.048 0.097 0.000 1.209 120 H CB 2.330 32.133 29.762 0.069 0.000 1.445 120 H HN -0.160 nan 8.280 nan 0.000 0.488 121 P HA -0.105 nan 4.420 nan 0.000 0.219 121 P C 1.274 178.623 177.300 0.082 0.000 1.146 121 P CA 1.345 64.426 63.100 -0.032 0.000 0.808 121 P CB 0.024 31.643 31.700 -0.135 0.000 0.779 122 G N 0.228 109.227 108.800 0.332 0.000 2.484 122 G HA2 -0.226 3.735 3.960 0.002 0.000 0.218 122 G HA3 -0.226 3.735 3.960 0.002 0.000 0.218 122 G C 1.594 176.513 174.900 0.032 0.000 1.130 122 G CA 0.636 45.831 45.100 0.159 0.000 0.784 122 G HN 0.288 nan 8.290 nan 0.000 0.543 123 E N 1.575 121.818 120.200 0.071 0.000 2.033 123 E HA -0.207 4.145 4.350 0.002 0.000 0.199 123 E C 2.607 179.088 176.600 -0.199 0.000 1.011 123 E CA 2.448 58.870 56.400 0.036 0.000 0.815 123 E CB -0.801 28.994 29.700 0.158 0.000 0.755 123 E HN 0.370 nan 8.360 nan 0.000 0.451 124 T N -2.118 112.214 114.554 -0.369 0.000 3.072 124 T HA 0.029 4.380 4.350 0.002 0.000 0.266 124 T C 1.466 176.000 174.700 -0.276 0.000 1.127 124 T CA 0.845 62.502 62.100 -0.740 0.000 1.107 124 T CB -0.128 68.437 68.868 -0.505 0.000 0.910 124 T HN 0.119 nan 8.240 nan 0.000 0.513 125 K N 0.838 121.167 120.400 -0.118 0.000 2.393 125 K HA 0.142 4.463 4.320 0.002 0.000 0.193 125 K C 0.611 177.215 176.600 0.007 0.000 1.026 125 K CA 0.091 56.359 56.287 -0.032 0.000 1.064 125 K CB -0.018 32.471 32.500 -0.018 0.000 0.833 125 K HN 0.238 nan 8.250 nan 0.000 0.521 126 N N 2.527 121.237 118.700 0.017 0.000 2.740 126 N HA -0.188 4.553 4.740 0.002 0.000 0.248 126 N C -1.102 174.431 175.510 0.037 0.000 1.062 126 N CA 0.493 53.579 53.050 0.060 0.000 0.704 126 N CB -1.352 37.188 38.487 0.087 0.000 0.968 126 N HN 0.250 nan 8.380 nan 0.000 0.547 127 D N -0.085 120.317 120.400 0.004 0.000 2.451 127 D HA 0.026 4.667 4.640 0.002 0.000 0.254 127 D C -1.259 175.037 176.300 -0.006 0.000 1.204 127 D CA -1.136 52.858 54.000 -0.011 0.000 0.896 127 D CB 0.883 41.662 40.800 -0.035 0.000 1.136 127 D HN 0.264 nan 8.370 nan 0.000 0.499 128 P HA -0.104 nan 4.420 nan 0.000 0.220 128 P C 0.932 178.264 177.300 0.053 0.000 1.148 128 P CA 0.726 63.902 63.100 0.126 0.000 0.803 128 P CB 0.422 32.204 31.700 0.136 0.000 0.782 129 E N -0.857 119.321 120.200 -0.037 0.000 2.158 129 E HA -0.088 4.263 4.350 0.002 0.000 0.191 129 E C 1.831 178.296 176.600 -0.224 0.000 0.982 129 E CA 0.658 56.993 56.400 -0.108 0.000 0.823 129 E CB -0.837 28.812 29.700 -0.085 0.000 0.766 129 E HN 0.204 nan 8.360 nan 0.000 0.468 130 L N 1.044 122.079 121.223 -0.312 0.000 2.044 130 L HA 0.021 4.362 4.340 0.002 0.000 0.205 130 L C 2.184 178.699 176.870 -0.591 0.000 1.075 130 L CA 1.949 56.409 54.840 -0.632 0.000 0.747 130 L CB -0.902 40.660 42.059 -0.828 0.000 0.903 130 L HN 0.014 nan 8.230 nan 0.000 0.435 131 A N -0.406 122.248 122.820 -0.277 0.000 1.908 131 A HA -0.285 4.036 4.320 0.002 0.000 0.218 131 A C 2.459 179.887 177.584 -0.260 0.000 1.181 131 A CA 2.076 54.087 52.037 -0.045 0.000 0.627 131 A CB -0.657 18.461 19.000 0.197 0.000 0.818 131 A HN 0.531 nan 8.150 nan 0.000 0.445 132 K N -1.537 118.523 120.400 -0.566 0.000 2.057 132 K HA -0.169 4.152 4.320 0.002 0.000 0.207 132 K C 1.817 178.157 176.600 -0.433 0.000 1.049 132 K CA 1.664 57.375 56.287 -0.960 0.000 0.931 132 K CB -0.362 31.665 32.500 -0.788 0.000 0.714 132 K HN 0.378 nan 8.250 nan 0.000 0.440 133 F N 0.687 120.401 119.950 -0.393 0.000 2.069 133 F HA -0.230 4.299 4.527 0.003 0.000 0.298 133 F C 1.737 177.470 175.800 -0.111 0.000 1.113 133 F CA 1.527 59.366 58.000 -0.268 0.000 1.214 133 F CB -0.418 38.381 39.000 -0.336 0.000 0.978 133 F HN 0.137 nan 8.300 nan 0.000 0.474 134 W N 0.727 121.866 121.300 -0.267 0.000 2.338 134 W HA -0.121 4.538 4.660 -0.001 0.000 0.304 134 W C 2.728 179.078 176.519 -0.282 0.000 1.212 134 W CA 1.734 58.897 57.345 -0.304 0.000 1.264 134 W CB -1.723 27.678 29.460 -0.099 0.000 1.142 134 W HN 0.206 nan 8.180 nan 0.000 0.512 135 A N 0.407 123.213 122.820 -0.023 0.000 2.019 135 A HA -0.196 4.126 4.320 0.002 0.000 0.219 135 A C 2.143 179.664 177.584 -0.105 0.000 1.164 135 A CA 2.431 54.439 52.037 -0.049 0.000 0.644 135 A CB -1.111 17.849 19.000 -0.067 0.000 0.805 135 A HN 0.263 nan 8.150 nan 0.000 0.449 136 S N -0.307 115.273 115.700 -0.200 0.000 2.507 136 S HA 0.019 4.490 4.470 0.002 0.000 0.235 136 S C 1.418 175.913 174.600 -0.176 0.000 0.988 136 S CA 1.134 59.225 58.200 -0.181 0.000 0.944 136 S CB -0.553 62.529 63.200 -0.198 0.000 0.762 136 S HN 0.476 nan 8.310 nan 0.000 0.526 137 L N 0.625 121.723 121.223 -0.208 0.000 2.592 137 L HA 0.517 4.858 4.340 0.002 0.000 0.227 137 L C 0.975 177.794 176.870 -0.085 0.000 1.127 137 L CA 0.147 54.888 54.840 -0.165 0.000 0.884 137 L CB -0.344 41.594 42.059 -0.202 0.000 1.065 137 L HN 0.475 nan 8.230 nan 0.000 0.457 138 A N -1.028 121.758 122.820 -0.057 0.000 2.583 138 A HA 0.469 4.790 4.320 0.002 0.000 0.289 138 A C -0.559 177.024 177.584 -0.001 0.000 1.151 138 A CA -0.547 51.476 52.037 -0.024 0.000 0.695 138 A CB 1.097 20.089 19.000 -0.013 0.000 1.290 138 A HN -0.030 nan 8.150 nan 0.000 0.419 139 D N -0.507 119.897 120.400 0.007 0.000 2.323 139 D HA 0.221 4.862 4.640 0.002 0.000 0.218 139 D C 0.272 176.594 176.300 0.037 0.000 0.973 139 D CA 1.286 55.297 54.000 0.019 0.000 0.890 139 D CB 0.394 41.201 40.800 0.012 0.000 1.011 139 D HN 0.498 nan 8.370 nan 0.000 0.499 140 I N -0.304 120.289 120.570 0.039 0.000 2.785 140 I HA 0.285 4.456 4.170 0.002 0.000 0.302 140 I C -0.708 175.464 176.117 0.091 0.000 1.069 140 I CA -1.019 60.317 61.300 0.061 0.000 1.045 140 I CB 2.589 40.609 38.000 0.034 0.000 1.236 140 I HN -0.187 nan 8.210 nan 0.000 0.429 141 H N 3.702 122.771 119.070 -0.002 0.000 2.505 141 H HA 0.676 5.232 4.556 0.001 0.000 0.338 141 H C -1.685 173.630 175.328 -0.022 0.000 1.057 141 H CA -0.513 55.528 56.048 -0.012 0.000 1.202 141 H CB 1.641 31.411 29.762 0.014 0.000 1.466 141 H HN 0.288 nan 8.280 nan 0.000 0.499 142 V N 5.677 125.312 119.914 -0.465 0.000 2.409 142 V HA 0.180 4.301 4.120 0.002 0.000 0.291 142 V C -0.187 175.604 176.094 -0.505 0.000 1.020 142 V CA -0.964 61.125 62.300 -0.351 0.000 0.848 142 V CB 1.165 32.842 31.823 -0.245 0.000 0.990 142 V HN 0.797 nan 8.190 nan 0.000 0.430 143 N N 3.317 121.847 118.700 -0.284 0.000 2.485 143 N HA 0.250 4.991 4.740 0.002 0.000 0.243 143 N C -0.130 175.334 175.510 -0.077 0.000 0.987 143 N CA -0.142 52.815 53.050 -0.155 0.000 0.940 143 N CB 1.371 39.883 38.487 0.043 0.000 1.122 143 N HN 0.646 nan 8.380 nan 0.000 0.509 144 D N 1.688 122.031 120.400 -0.094 0.000 2.479 144 D HA 0.265 4.906 4.640 0.002 0.000 0.218 144 D C -0.231 176.086 176.300 0.028 0.000 1.177 144 D CA -0.090 53.888 54.000 -0.036 0.000 0.830 144 D CB 0.323 41.072 40.800 -0.086 0.000 1.014 144 D HN 0.516 nan 8.370 nan 0.000 0.503 145 A N 0.657 123.493 122.820 0.026 0.000 3.056 145 A HA 0.170 4.491 4.320 0.002 0.000 0.274 145 A C 0.907 178.562 177.584 0.118 0.000 1.661 145 A CA -0.492 51.580 52.037 0.059 0.000 1.363 145 A CB -1.159 17.854 19.000 0.022 0.000 1.139 145 A HN 0.277 nan 8.150 nan 0.000 0.598 146 F N 1.795 121.776 119.950 0.052 0.000 2.161 146 F HA -0.100 4.428 4.527 0.001 0.000 0.300 146 F C 2.015 177.875 175.800 0.100 0.000 1.089 146 F CA 2.162 60.203 58.000 0.069 0.000 1.282 146 F CB -0.344 38.683 39.000 0.045 0.000 1.010 146 F HN 0.424 nan 8.300 nan 0.000 0.485 147 G N -1.546 107.248 108.800 -0.011 0.000 2.498 147 G HA2 -0.181 3.780 3.960 0.002 0.000 0.219 147 G HA3 -0.181 3.780 3.960 0.002 0.000 0.219 147 G C 1.272 176.211 174.900 0.066 0.000 1.119 147 G CA 1.348 46.425 45.100 -0.037 0.000 0.766 147 G HN 0.425 nan 8.290 nan 0.000 0.552 148 T N 0.284 114.875 114.554 0.062 0.000 3.044 148 T HA 0.446 4.797 4.350 0.002 0.000 0.260 148 T C 2.334 177.013 174.700 -0.036 0.000 1.019 148 T CA 0.376 62.498 62.100 0.036 0.000 0.921 148 T CB 0.680 69.568 68.868 0.033 0.000 1.053 148 T HN 0.284 nan 8.240 nan 0.000 0.533 149 A N 2.194 125.000 122.820 -0.023 0.000 2.076 149 A HA -0.181 4.140 4.320 0.002 0.000 0.220 149 A C 1.778 179.370 177.584 0.013 0.000 1.160 149 A CA 1.679 53.700 52.037 -0.026 0.000 0.653 149 A CB -0.885 18.073 19.000 -0.071 0.000 0.801 149 A HN 0.883 nan 8.150 nan 0.000 0.455 150 H N -2.609 116.364 119.070 -0.161 0.000 2.547 150 H HA 0.296 4.853 4.556 0.002 0.000 0.266 150 H C 0.320 175.559 175.328 -0.148 0.000 0.988 150 H CA -0.251 55.726 56.048 -0.119 0.000 1.147 150 H CB 0.130 29.830 29.762 -0.103 0.000 1.365 150 H HN 0.111 nan 8.280 nan 0.000 0.589 151 R N 1.385 121.585 120.500 -0.500 0.000 2.393 151 R HA 0.513 4.854 4.340 0.002 0.000 0.310 151 R C -0.764 175.275 176.300 -0.436 0.000 0.968 151 R CA -0.522 55.188 56.100 -0.650 0.000 0.867 151 R CB 1.629 31.282 30.300 -1.079 0.000 1.124 151 R HN 0.338 nan 8.270 nan 0.000 0.450 152 A N 4.468 127.118 122.820 -0.284 0.000 2.910 152 A HA 0.322 4.644 4.320 0.002 0.000 0.316 152 A C -0.493 177.158 177.584 0.110 0.000 1.493 152 A CA -0.395 51.602 52.037 -0.067 0.000 1.150 152 A CB -0.321 18.673 19.000 -0.009 0.000 1.159 152 A HN 0.757 nan 8.150 nan 0.000 0.526 153 H N 0.238 119.307 119.070 -0.002 0.000 2.676 153 H HA 0.510 5.067 4.556 0.002 0.000 0.352 153 H C 1.477 176.862 175.328 0.095 0.000 1.193 153 H CA -0.684 55.383 56.048 0.033 0.000 1.243 153 H CB 1.935 31.704 29.762 0.011 0.000 1.751 153 H HN 0.527 nan 8.280 nan 0.000 0.567 154 A N 0.739 123.720 122.820 0.268 0.000 1.892 154 A HA -0.242 4.079 4.320 0.002 0.000 0.218 154 A C 2.301 180.135 177.584 0.416 0.000 1.188 154 A CA 2.352 54.559 52.037 0.283 0.000 0.631 154 A CB -1.004 18.117 19.000 0.203 0.000 0.822 154 A HN 0.731 nan 8.150 nan 0.000 0.447 155 S N 0.733 116.717 115.700 0.473 0.000 2.453 155 S HA -0.152 4.319 4.470 0.002 0.000 0.231 155 S C 1.485 176.203 174.600 0.197 0.000 1.005 155 S CA 1.236 59.579 58.200 0.239 0.000 0.949 155 S CB -0.449 62.716 63.200 -0.059 0.000 0.774 155 S HN 0.821 nan 8.310 nan 0.000 0.510 156 N N 0.684 119.494 118.700 0.182 0.000 2.460 156 N HA 0.103 4.844 4.740 0.002 0.000 0.193 156 N C 1.324 176.905 175.510 0.117 0.000 1.080 156 N CA 0.728 53.887 53.050 0.181 0.000 0.869 156 N CB -0.139 38.416 38.487 0.114 0.000 1.201 156 N HN 0.394 nan 8.380 nan 0.000 0.457 157 V N 0.342 120.305 119.914 0.081 0.000 2.806 157 V HA 0.281 4.402 4.120 0.002 0.000 0.239 157 V C 2.491 178.603 176.094 0.030 0.000 1.113 157 V CA 1.141 63.467 62.300 0.043 0.000 1.137 157 V CB -0.515 31.334 31.823 0.043 0.000 0.865 157 V HN 0.391 nan 8.190 nan 0.000 0.482 158 G N 0.901 109.754 108.800 0.087 0.000 2.514 158 G HA2 -0.268 3.693 3.960 0.002 0.000 0.217 158 G HA3 -0.268 3.693 3.960 0.002 0.000 0.217 158 G C 1.530 176.529 174.900 0.165 0.000 1.198 158 G CA 1.407 46.586 45.100 0.131 0.000 0.780 158 G HN 0.454 nan 8.290 nan 0.000 0.565 159 I N 1.655 122.291 120.570 0.110 0.000 2.423 159 I HA -0.218 3.953 4.170 0.002 0.000 0.254 159 I C 3.161 179.251 176.117 -0.044 0.000 1.151 159 I CA 0.854 62.191 61.300 0.062 0.000 1.421 159 I CB -0.162 37.754 38.000 -0.140 0.000 1.079 159 I HN 0.259 nan 8.210 nan 0.000 0.431 160 A N 0.748 123.459 122.820 -0.183 0.000 2.121 160 A HA -0.205 4.117 4.320 0.002 0.000 0.218 160 A C 2.202 179.747 177.584 -0.065 0.000 1.154 160 A CA 1.290 53.251 52.037 -0.126 0.000 0.679 160 A CB -0.574 18.374 19.000 -0.087 0.000 0.795 160 A HN 0.685 nan 8.150 nan 0.000 0.458 161 Q N -2.436 117.301 119.800 -0.105 0.000 2.403 161 Q HA 0.152 4.493 4.340 0.002 0.000 0.203 161 Q C 0.598 176.322 176.000 -0.461 0.000 0.932 161 Q CA 0.517 56.154 55.803 -0.276 0.000 0.945 161 Q CB -0.175 28.341 28.738 -0.371 0.000 1.045 161 Q HN 0.566 nan 8.270 nan 0.000 0.511 162 F N 1.038 120.970 119.950 -0.031 0.000 2.640 162 F HA 0.368 4.897 4.527 0.003 0.000 0.285 162 F C 0.941 176.733 175.800 -0.013 0.000 1.031 162 F CA -0.458 57.530 58.000 -0.019 0.000 1.240 162 F CB 0.821 39.812 39.000 -0.017 0.000 1.011 162 F HN 0.042 nan 8.300 nan 0.000 0.656 163 I N -2.559 118.108 120.570 0.161 0.000 2.969 163 I HA 0.593 4.764 4.170 0.002 0.000 0.307 163 I C -2.921 173.239 176.117 0.072 0.000 1.149 163 I CA -2.712 58.649 61.300 0.103 0.000 1.008 163 I CB 1.868 39.930 38.000 0.103 0.000 1.232 163 I HN -0.319 nan 8.210 nan 0.000 0.435 164 P HA 0.056 nan 4.420 nan 0.000 0.265 164 P C -0.761 176.604 177.300 0.107 0.000 1.193 164 P CA 0.150 63.290 63.100 0.066 0.000 0.765 164 P CB 0.659 32.392 31.700 0.055 0.000 0.823 165 S N 2.614 118.380 115.700 0.111 0.000 2.530 165 S HA 0.577 5.048 4.470 0.002 0.000 0.322 165 S C -0.485 174.188 174.600 0.121 0.000 1.085 165 S CA -0.608 57.710 58.200 0.196 0.000 1.096 165 S CB -0.048 63.280 63.200 0.213 0.000 0.988 165 S HN 0.268 nan 8.310 nan 0.000 0.466 166 V N 2.573 122.536 119.914 0.082 0.000 2.960 166 V HA 1.009 5.130 4.120 0.002 0.000 0.315 166 V C 0.183 176.276 176.094 -0.002 0.000 1.087 166 V CA -1.146 61.174 62.300 0.034 0.000 0.982 166 V CB 1.148 32.978 31.823 0.011 0.000 1.039 166 V HN 0.964 nan 8.190 nan 0.000 0.437 167 A N 1.718 124.538 122.820 -0.000 0.000 2.354 167 A HA 0.801 5.122 4.320 0.002 0.000 0.269 167 A C 0.693 178.220 177.584 -0.095 0.000 1.109 167 A CA 0.292 52.321 52.037 -0.013 0.000 0.800 167 A CB 0.219 19.240 19.000 0.034 0.000 1.045 167 A HN 1.869 nan 8.150 nan 0.000 0.489 168 G N -0.391 108.336 108.800 -0.121 0.000 2.543 168 G HA2 0.456 4.417 3.960 0.002 0.000 0.290 168 G HA3 0.456 4.417 3.960 0.002 0.000 0.290 168 G C 0.207 175.022 174.900 -0.142 0.000 1.310 168 G CA -0.415 44.528 45.100 -0.263 0.000 1.025 168 G HN 0.465 nan 8.290 nan 0.000 0.502 169 F N -0.741 119.175 119.950 -0.057 0.000 2.259 169 F HA 0.049 4.578 4.527 0.003 0.000 0.298 169 F C 2.376 178.154 175.800 -0.037 0.000 1.088 169 F CA 0.118 58.080 58.000 -0.064 0.000 1.358 169 F CB -0.765 38.185 39.000 -0.082 0.000 1.040 169 F HN 0.239 nan 8.300 nan 0.000 0.505 170 L N -0.008 121.304 121.223 0.148 0.000 2.005 170 L HA -0.166 4.175 4.340 0.002 0.000 0.207 170 L C 2.417 179.314 176.870 0.045 0.000 1.072 170 L CA 1.696 56.588 54.840 0.088 0.000 0.744 170 L CB -1.015 41.098 42.059 0.089 0.000 0.895 170 L HN 0.176 nan 8.230 nan 0.000 0.433 171 M N -0.078 119.566 119.600 0.073 0.000 2.106 171 M HA -0.264 4.217 4.480 0.002 0.000 0.259 171 M C 2.192 178.510 176.300 0.031 0.000 1.068 171 M CA 2.250 57.608 55.300 0.096 0.000 1.100 171 M CB -0.625 32.047 32.600 0.120 0.000 1.351 171 M HN 0.507 nan 8.290 nan 0.000 0.404 172 E N -0.155 120.075 120.200 0.051 0.000 2.023 172 E HA -0.302 4.049 4.350 0.002 0.000 0.196 172 E C 2.123 178.715 176.600 -0.012 0.000 1.003 172 E CA 1.868 58.294 56.400 0.044 0.000 0.809 172 E CB -0.351 29.409 29.700 0.100 0.000 0.755 172 E HN 0.644 nan 8.360 nan 0.000 0.449 173 K N 0.231 120.625 120.400 -0.009 0.000 2.032 173 K HA -0.224 4.097 4.320 0.002 0.000 0.209 173 K C 2.066 178.589 176.600 -0.128 0.000 1.048 173 K CA 1.777 58.045 56.287 -0.031 0.000 0.927 173 K CB -0.044 32.462 32.500 0.010 0.000 0.712 173 K HN 0.121 nan 8.250 nan 0.000 0.441 174 E N 0.742 120.787 120.200 -0.259 0.000 2.058 174 E HA -0.199 4.153 4.350 0.002 0.000 0.194 174 E C 2.199 178.428 176.600 -0.618 0.000 0.997 174 E CA 1.430 57.469 56.400 -0.602 0.000 0.801 174 E CB -0.261 28.656 29.700 -1.306 0.000 0.746 174 E HN 0.458 nan 8.360 nan 0.000 0.450 175 I N 1.237 121.567 120.570 -0.400 0.000 2.179 175 I HA -0.258 3.913 4.170 0.002 0.000 0.242 175 I C 2.423 178.453 176.117 -0.144 0.000 1.088 175 I CA 0.991 62.156 61.300 -0.225 0.000 1.357 175 I CB -0.241 37.796 38.000 0.062 0.000 1.051 175 I HN -0.030 nan 8.210 nan 0.000 0.409 176 K N 0.456 120.791 120.400 -0.108 0.000 2.044 176 K HA -0.222 4.099 4.320 0.002 0.000 0.210 176 K C 2.111 178.611 176.600 -0.167 0.000 1.049 176 K CA 1.840 58.075 56.287 -0.086 0.000 0.927 176 K CB -0.804 31.666 32.500 -0.051 0.000 0.713 176 K HN 0.223 nan 8.250 nan 0.000 0.443 177 F N 1.651 121.417 119.950 -0.307 0.000 2.039 177 F HA -0.107 4.421 4.527 0.002 0.000 0.294 177 F C 2.237 177.843 175.800 -0.323 0.000 1.130 177 F CA 1.167 58.942 58.000 -0.374 0.000 1.189 177 F CB -0.394 38.183 39.000 -0.705 0.000 0.983 177 F HN -0.126 nan 8.300 nan 0.000 0.471 178 L N -0.447 120.588 121.223 -0.314 0.000 2.189 178 L HA -0.277 4.064 4.340 0.002 0.000 0.214 178 L C 2.380 179.234 176.870 -0.026 0.000 1.097 178 L CA 1.287 55.972 54.840 -0.259 0.000 0.764 178 L CB -0.900 40.758 42.059 -0.668 0.000 0.900 178 L HN 0.136 nan 8.230 nan 0.000 0.436 179 S N -0.276 115.456 115.700 0.052 0.000 2.399 179 S HA -0.171 4.300 4.470 0.002 0.000 0.231 179 S C 1.883 176.572 174.600 0.150 0.000 1.022 179 S CA 1.171 59.557 58.200 0.310 0.000 0.983 179 S CB -0.074 63.280 63.200 0.257 0.000 0.803 179 S HN 0.441 nan 8.310 nan 0.000 0.480 180 K N 0.791 121.117 120.400 -0.124 0.000 2.002 180 K HA -0.048 4.273 4.320 0.002 0.000 0.209 180 K C 1.976 178.500 176.600 -0.126 0.000 1.048 180 K CA 1.411 57.590 56.287 -0.180 0.000 0.930 180 K CB -0.461 31.787 32.500 -0.420 0.000 0.714 180 K HN 0.177 nan 8.250 nan 0.000 0.438 181 V N 1.466 121.275 119.914 -0.175 0.000 2.667 181 V HA -0.175 3.946 4.120 0.002 0.000 0.252 181 V C 2.022 178.042 176.094 -0.124 0.000 1.065 181 V CA 1.841 64.046 62.300 -0.158 0.000 1.083 181 V CB -0.550 31.215 31.823 -0.096 0.000 0.692 181 V HN 0.399 nan 8.190 nan 0.000 0.468 182 T N -0.856 113.685 114.554 -0.022 0.000 2.812 182 T HA -0.102 4.249 4.350 0.002 0.000 0.264 182 T C 1.677 176.159 174.700 -0.363 0.000 1.042 182 T CA 1.680 63.690 62.100 -0.151 0.000 1.140 182 T CB -0.215 68.561 68.868 -0.153 0.000 0.870 182 T HN 0.527 nan 8.240 nan 0.000 0.445 183 Y N 0.408 120.697 120.300 -0.018 0.000 2.396 183 Y HA 0.327 4.878 4.550 0.002 0.000 0.292 183 Y C 1.694 177.567 175.900 -0.046 0.000 1.128 183 Y CA 0.062 58.144 58.100 -0.030 0.000 1.194 183 Y CB 0.380 38.822 38.460 -0.029 0.000 1.124 183 Y HN 0.070 nan 8.280 nan 0.000 0.543 184 N N 1.631 120.376 118.700 0.075 0.000 2.818 184 N HA 0.174 4.915 4.740 0.002 0.000 0.301 184 N C -2.963 172.508 175.510 -0.066 0.000 1.821 184 N CA -1.291 51.762 53.050 0.006 0.000 0.930 184 N CB 0.727 39.220 38.487 0.010 0.000 1.263 184 N HN 0.017 nan 8.380 nan 0.000 0.487 185 P HA 0.136 nan 4.420 nan 0.000 0.281 185 P C -0.460 176.765 177.300 -0.124 0.000 1.286 185 P CA -0.040 62.923 63.100 -0.228 0.000 0.772 185 P CB 1.127 32.527 31.700 -0.500 0.000 0.862 186 E N 3.453 123.600 120.200 -0.089 0.000 2.384 186 E HA 0.066 4.417 4.350 0.002 0.000 0.266 186 E C -0.205 176.398 176.600 0.005 0.000 1.012 186 E CA -0.131 56.252 56.400 -0.029 0.000 0.901 186 E CB 0.527 30.216 29.700 -0.019 0.000 0.967 186 E HN 0.277 nan 8.360 nan 0.000 0.435 187 K N 4.458 124.878 120.400 0.034 0.000 2.123 187 K HA 0.388 4.709 4.320 0.002 0.000 0.248 187 K C -2.371 174.262 176.600 0.055 0.000 0.969 187 K CA -2.035 54.295 56.287 0.072 0.000 0.882 187 K CB 1.079 33.623 32.500 0.074 0.000 1.080 187 K HN 0.391 nan 8.250 nan 0.000 0.441 188 P HA -0.045 nan 4.420 nan 0.000 0.271 188 P C -1.322 176.070 177.300 0.152 0.000 1.216 188 P CA -0.014 63.136 63.100 0.084 0.000 0.771 188 P CB 0.203 31.932 31.700 0.048 0.000 0.864 189 Y N 4.389 124.691 120.300 0.003 0.000 2.356 189 Y HA 0.451 5.002 4.550 0.002 0.000 0.334 189 Y C -1.229 174.668 175.900 -0.004 0.000 0.958 189 Y CA -1.548 56.557 58.100 0.009 0.000 1.196 189 Y CB 0.607 39.074 38.460 0.011 0.000 1.137 189 Y HN 0.059 nan 8.280 nan 0.000 0.485 190 V N 7.074 127.050 119.914 0.102 0.000 2.513 190 V HA 0.505 4.626 4.120 0.002 0.000 0.299 190 V C -0.544 175.486 176.094 -0.106 0.000 1.035 190 V CA -0.957 61.294 62.300 -0.081 0.000 0.889 190 V CB 1.716 33.509 31.823 -0.049 0.000 0.988 190 V HN 0.537 nan 8.190 nan 0.000 0.440 191 V N 5.217 125.006 119.914 -0.210 0.000 2.459 191 V HA 0.492 4.613 4.120 0.002 0.000 0.295 191 V C -0.340 175.677 176.094 -0.128 0.000 1.029 191 V CA -0.505 61.710 62.300 -0.142 0.000 0.874 191 V CB 2.071 33.770 31.823 -0.208 0.000 0.985 191 V HN 0.621 nan 8.190 nan 0.000 0.438 192 V N 6.810 126.703 119.914 -0.035 0.000 2.378 192 V HA 0.503 4.624 4.120 0.002 0.000 0.288 192 V C -0.295 175.865 176.094 0.111 0.000 1.016 192 V CA -0.423 61.833 62.300 -0.073 0.000 0.840 192 V CB 1.390 33.108 31.823 -0.173 0.000 0.994 192 V HN 0.612 nan 8.190 nan 0.000 0.431 193 L N 4.290 125.522 121.223 0.014 0.000 2.334 193 L HA 0.972 5.313 4.340 0.002 0.000 0.276 193 L C 0.757 177.686 176.870 0.098 0.000 1.014 193 L CA -0.033 54.849 54.840 0.070 0.000 0.815 193 L CB 1.945 44.007 42.059 0.005 0.000 1.268 193 L HN 0.792 nan 8.230 nan 0.000 0.428 194 G N 0.275 109.164 108.800 0.150 0.000 2.933 194 G HA2 0.670 4.631 3.960 0.002 0.000 0.203 194 G HA3 0.670 4.631 3.960 0.002 0.000 0.203 194 G C -0.282 174.702 174.900 0.139 0.000 1.170 194 G CA -0.135 45.063 45.100 0.163 0.000 0.880 194 G HN 1.001 nan 8.290 nan 0.000 0.573 195 G N -1.598 107.296 108.800 0.158 0.000 2.796 195 G HA2 0.352 4.313 3.960 0.002 0.000 0.226 195 G HA3 0.352 4.313 3.960 0.002 0.000 0.226 195 G C 0.824 175.808 174.900 0.140 0.000 1.381 195 G CA 0.870 46.053 45.100 0.139 0.000 0.867 195 G HN 1.986 nan 8.290 nan 0.000 0.552 196 A N -0.671 122.228 122.820 0.131 0.000 2.167 196 A HA 0.468 4.790 4.320 0.002 0.000 0.208 196 A C 1.459 179.109 177.584 0.110 0.000 1.198 196 A CA 1.481 53.595 52.037 0.128 0.000 0.863 196 A CB 0.113 19.186 19.000 0.123 0.000 0.904 196 A HN 0.775 nan 8.150 nan 0.000 0.484 197 K N 1.555 122.013 120.400 0.098 0.000 2.199 197 K HA 0.271 4.592 4.320 0.002 0.000 0.226 197 K C 0.558 177.211 176.600 0.088 0.000 1.237 197 K CA -0.279 56.061 56.287 0.087 0.000 1.170 197 K CB -0.243 32.304 32.500 0.079 0.000 1.418 197 K HN 0.191 nan 8.250 nan 0.000 0.255 198 V N 0.914 120.884 119.914 0.094 0.000 2.229 198 V HA -0.254 3.867 4.120 0.002 0.000 0.243 198 V C 1.896 178.038 176.094 0.079 0.000 1.042 198 V CA 1.797 64.156 62.300 0.097 0.000 1.000 198 V CB -0.416 31.467 31.823 0.099 0.000 0.637 198 V HN 0.646 nan 8.190 nan 0.000 0.446 199 S N 0.176 115.914 115.700 0.064 0.000 2.428 199 S HA -0.292 4.179 4.470 0.002 0.000 0.240 199 S C 1.530 176.164 174.600 0.056 0.000 1.036 199 S CA 2.096 60.327 58.200 0.052 0.000 1.009 199 S CB -0.500 62.728 63.200 0.046 0.000 0.803 199 S HN 0.717 nan 8.310 nan 0.000 0.486 200 D N 0.265 120.704 120.400 0.066 0.000 2.216 200 D HA 0.069 4.710 4.640 0.002 0.000 0.208 200 D C 2.010 178.349 176.300 0.066 0.000 0.960 200 D CA 0.763 54.804 54.000 0.068 0.000 0.861 200 D CB 0.063 40.909 40.800 0.076 0.000 0.985 200 D HN 0.316 nan 8.370 nan 0.000 0.493 201 K N 0.204 120.646 120.400 0.070 0.000 2.211 201 K HA 0.157 4.478 4.320 0.002 0.000 0.201 201 K C 2.015 178.667 176.600 0.086 0.000 1.052 201 K CA 0.077 56.407 56.287 0.070 0.000 0.973 201 K CB 0.220 32.764 32.500 0.073 0.000 0.766 201 K HN 0.077 nan 8.250 nan 0.000 0.466 202 I N 1.396 122.029 120.570 0.104 0.000 2.315 202 I HA -0.250 3.921 4.170 0.002 0.000 0.251 202 I C 1.915 178.092 176.117 0.099 0.000 1.125 202 I CA 1.433 62.812 61.300 0.131 0.000 1.392 202 I CB -0.157 37.898 38.000 0.091 0.000 1.065 202 I HN 0.247 nan 8.210 nan 0.000 0.424 203 G N -0.227 108.614 108.800 0.068 0.000 2.484 203 G HA2 -0.183 3.778 3.960 0.002 0.000 0.218 203 G HA3 -0.183 3.778 3.960 0.002 0.000 0.218 203 G C 1.579 176.509 174.900 0.051 0.000 1.130 203 G CA 0.846 45.978 45.100 0.054 0.000 0.784 203 G HN 0.471 nan 8.290 nan 0.000 0.543 204 V N -1.090 118.855 119.914 0.052 0.000 3.041 204 V HA 0.090 4.211 4.120 0.002 0.000 0.260 204 V C 2.451 178.566 176.094 0.035 0.000 1.105 204 V CA 0.695 63.019 62.300 0.040 0.000 1.125 204 V CB -0.450 31.395 31.823 0.037 0.000 0.730 204 V HN 0.365 nan 8.190 nan 0.000 0.479 205 I N 1.137 121.739 120.570 0.052 0.000 2.208 205 I HA -0.242 3.929 4.170 0.002 0.000 0.245 205 I C 2.797 178.933 176.117 0.032 0.000 1.097 205 I CA 2.249 63.575 61.300 0.044 0.000 1.363 205 I CB -0.801 37.258 38.000 0.099 0.000 1.051 205 I HN 0.380 nan 8.210 nan 0.000 0.413 206 T N 0.820 115.400 114.554 0.044 0.000 2.759 206 T HA -0.166 4.185 4.350 0.002 0.000 0.269 206 T C 1.684 176.394 174.700 0.017 0.000 1.042 206 T CA 1.825 63.944 62.100 0.032 0.000 1.140 206 T CB -0.199 68.689 68.868 0.032 0.000 0.864 206 T HN 0.334 nan 8.240 nan 0.000 0.455 207 N N 0.518 119.227 118.700 0.015 0.000 2.251 207 N HA 0.126 4.867 4.740 0.002 0.000 0.181 207 N C 1.998 177.509 175.510 0.003 0.000 1.019 207 N CA 0.612 53.668 53.050 0.009 0.000 0.862 207 N CB -0.388 38.106 38.487 0.011 0.000 0.992 207 N HN 0.354 nan 8.380 nan 0.000 0.429 208 L N 1.028 122.248 121.223 -0.004 0.000 2.127 208 L HA -0.053 4.288 4.340 0.002 0.000 0.211 208 L C 2.441 179.277 176.870 -0.058 0.000 1.089 208 L CA 0.828 55.650 54.840 -0.031 0.000 0.757 208 L CB -0.270 41.756 42.059 -0.054 0.000 0.899 208 L HN 0.161 nan 8.230 nan 0.000 0.434 209 M N -0.798 118.778 119.600 -0.039 0.000 2.435 209 M HA -0.196 4.285 4.480 0.002 0.000 0.262 209 M C 1.881 178.167 176.300 -0.024 0.000 1.065 209 M CA 1.270 56.547 55.300 -0.039 0.000 1.076 209 M CB -0.028 32.563 32.600 -0.015 0.000 1.403 209 M HN 0.213 nan 8.290 nan 0.000 0.454 210 E N 0.585 120.780 120.200 -0.009 0.000 2.158 210 E HA -0.146 4.205 4.350 0.002 0.000 0.191 210 E C 1.552 178.164 176.600 0.020 0.000 0.982 210 E CA 1.164 57.568 56.400 0.005 0.000 0.823 210 E CB -0.031 29.674 29.700 0.009 0.000 0.766 210 E HN 0.684 nan 8.360 nan 0.000 0.468 211 K N -0.694 119.725 120.400 0.032 0.000 2.412 211 K HA 0.442 4.764 4.320 0.002 0.000 0.202 211 K C 0.766 177.429 176.600 0.104 0.000 1.102 211 K CA 0.037 56.385 56.287 0.101 0.000 1.027 211 K CB 0.874 33.481 32.500 0.179 0.000 0.931 211 K HN -0.063 nan 8.250 nan 0.000 0.557 212 A N 1.579 124.332 122.820 -0.112 0.000 2.293 212 A HA 0.242 4.563 4.320 0.002 0.000 0.302 212 A C -0.081 177.417 177.584 -0.144 0.000 1.119 212 A CA -0.572 51.269 52.037 -0.326 0.000 0.823 212 A CB 0.615 19.269 19.000 -0.578 0.000 1.097 212 A HN 0.152 nan 8.150 nan 0.000 0.491 213 D N 0.310 120.641 120.400 -0.116 0.000 2.259 213 D HA 0.067 4.708 4.640 0.002 0.000 0.216 213 D C 0.302 176.552 176.300 -0.083 0.000 0.961 213 D CA 1.089 55.055 54.000 -0.056 0.000 0.878 213 D CB 0.271 41.068 40.800 -0.005 0.000 1.009 213 D HN 0.544 nan 8.370 nan 0.000 0.490 214 R N 0.051 120.478 120.500 -0.121 0.000 2.725 214 R HA 0.643 4.984 4.340 0.002 0.000 0.277 214 R C -0.776 175.413 176.300 -0.184 0.000 0.987 214 R CA -0.582 55.440 56.100 -0.129 0.000 0.901 214 R CB 2.620 32.856 30.300 -0.107 0.000 1.207 214 R HN -0.122 nan 8.270 nan 0.000 0.463 215 I N 4.094 124.548 120.570 -0.193 0.000 2.439 215 I HA 0.294 4.465 4.170 0.002 0.000 0.283 215 I C -0.515 175.431 176.117 -0.284 0.000 1.023 215 I CA -0.600 60.562 61.300 -0.231 0.000 1.100 215 I CB 1.482 39.355 38.000 -0.212 0.000 1.238 215 I HN 0.280 nan 8.210 nan 0.000 0.445 216 L N 6.922 127.924 121.223 -0.369 0.000 2.292 216 L HA 0.597 4.938 4.340 0.002 0.000 0.284 216 L C -0.351 176.250 176.870 -0.448 0.000 1.065 216 L CA -0.555 53.938 54.840 -0.579 0.000 0.806 216 L CB 1.275 42.697 42.059 -1.061 0.000 1.175 216 L HN 0.477 nan 8.230 nan 0.000 0.431 217 I N 1.968 122.347 120.570 -0.319 0.000 2.433 217 I HA 0.646 4.817 4.170 0.002 0.000 0.292 217 I C 0.468 176.600 176.117 0.025 0.000 1.001 217 I CA -0.182 61.013 61.300 -0.175 0.000 1.119 217 I CB 2.048 39.865 38.000 -0.305 0.000 1.289 217 I HN 0.770 nan 8.210 nan 0.000 0.438 218 G N 2.802 111.638 108.800 0.059 0.000 3.107 218 G HA2 0.712 4.674 3.960 0.002 0.000 0.233 218 G HA3 0.712 4.674 3.960 0.002 0.000 0.233 218 G C 0.010 174.944 174.900 0.057 0.000 1.168 218 G CA -0.256 44.916 45.100 0.120 0.000 0.801 218 G HN 0.966 nan 8.290 nan 0.000 0.605 219 G N -0.620 108.241 108.800 0.101 0.000 2.578 219 G HA2 0.190 4.152 3.960 0.002 0.000 0.275 219 G HA3 0.190 4.152 3.960 0.002 0.000 0.275 219 G C 1.361 176.304 174.900 0.071 0.000 1.271 219 G CA 1.574 46.750 45.100 0.127 0.000 0.941 219 G HN 1.915 nan 8.290 nan 0.000 0.564 220 A N -1.120 121.793 122.820 0.155 0.000 2.123 220 A HA 0.356 4.677 4.320 0.002 0.000 0.214 220 A C 2.394 180.083 177.584 0.174 0.000 1.152 220 A CA 2.063 54.252 52.037 0.253 0.000 0.728 220 A CB -0.247 18.910 19.000 0.261 0.000 0.814 220 A HN 1.146 nan 8.150 nan 0.000 0.464 221 M N 0.316 119.985 119.600 0.114 0.000 2.213 221 M HA -0.184 4.298 4.480 0.002 0.000 0.263 221 M C 2.191 178.573 176.300 0.135 0.000 1.062 221 M CA 2.209 57.601 55.300 0.153 0.000 1.105 221 M CB -0.363 32.334 32.600 0.161 0.000 1.385 221 M HN 0.662 nan 8.290 nan 0.000 0.417 222 M N -0.864 118.682 119.600 -0.090 0.000 2.195 222 M HA -0.211 4.270 4.480 0.002 0.000 0.260 222 M C 1.151 177.358 176.300 -0.155 0.000 1.066 222 M CA 1.896 57.080 55.300 -0.195 0.000 1.089 222 M CB -1.201 31.139 32.600 -0.432 0.000 1.377 222 M HN 0.178 nan 8.290 nan 0.000 0.411 223 F N 1.432 121.474 119.950 0.153 0.000 2.325 223 F HA 0.018 4.546 4.527 0.002 0.000 0.299 223 F C 2.496 178.351 175.800 0.093 0.000 1.090 223 F CA 1.345 59.411 58.000 0.110 0.000 1.392 223 F CB -1.366 37.680 39.000 0.076 0.000 1.053 223 F HN 0.193 nan 8.300 nan 0.000 0.521 224 T N -0.344 114.343 114.554 0.220 0.000 2.942 224 T HA -0.083 4.268 4.350 0.002 0.000 0.265 224 T C 1.739 176.417 174.700 -0.035 0.000 1.062 224 T CA 1.038 63.178 62.100 0.066 0.000 1.139 224 T CB -0.410 68.453 68.868 -0.008 0.000 0.883 224 T HN 0.066 nan 8.240 nan 0.000 0.468 225 F N 0.535 120.516 119.950 0.051 0.000 2.187 225 F HA 0.121 4.649 4.527 0.002 0.000 0.295 225 F C 1.974 177.800 175.800 0.043 0.000 1.091 225 F CA 0.364 58.385 58.000 0.033 0.000 1.308 225 F CB -0.385 38.622 39.000 0.011 0.000 1.030 225 F HN 0.036 nan 8.300 nan 0.000 0.487 226 L N 0.584 121.950 121.223 0.238 0.000 2.017 226 L HA -0.207 4.134 4.340 0.002 0.000 0.208 226 L C 2.363 179.319 176.870 0.145 0.000 1.073 226 L CA 1.727 56.672 54.840 0.176 0.000 0.745 226 L CB -1.076 41.093 42.059 0.183 0.000 0.894 226 L HN 0.062 nan 8.230 nan 0.000 0.432 227 K N -0.779 119.707 120.400 0.144 0.000 2.097 227 K HA -0.150 4.171 4.320 0.002 0.000 0.206 227 K C 1.976 178.611 176.600 0.058 0.000 1.049 227 K CA 1.220 57.565 56.287 0.097 0.000 0.933 227 K CB -0.046 32.507 32.500 0.088 0.000 0.717 227 K HN 0.291 nan 8.250 nan 0.000 0.442 228 A N 1.075 123.918 122.820 0.038 0.000 2.024 228 A HA -0.108 4.213 4.320 0.002 0.000 0.220 228 A C 1.776 179.383 177.584 0.038 0.000 1.164 228 A CA 1.091 53.134 52.037 0.009 0.000 0.643 228 A CB -0.363 18.608 19.000 -0.049 0.000 0.806 228 A HN 0.340 nan 8.150 nan 0.000 0.451 229 L N -1.476 119.787 121.223 0.067 0.000 2.627 229 L HA 0.225 4.566 4.340 0.002 0.000 0.232 229 L C 1.735 178.638 176.870 0.054 0.000 1.150 229 L CA 0.423 55.302 54.840 0.066 0.000 0.917 229 L CB -0.288 41.821 42.059 0.084 0.000 1.104 229 L HN 0.633 nan 8.230 nan 0.000 0.445 230 G N -0.333 108.497 108.800 0.049 0.000 3.400 230 G HA2 -0.260 3.702 3.960 0.002 0.000 0.209 230 G HA3 -0.260 3.702 3.960 0.002 0.000 0.209 230 G C 0.162 175.093 174.900 0.051 0.000 1.411 230 G CA -0.446 44.680 45.100 0.043 0.000 0.917 230 G HN 0.233 nan 8.290 nan 0.000 0.570 231 K N 2.224 122.660 120.400 0.061 0.000 2.563 231 K HA -0.094 4.227 4.320 0.002 0.000 0.266 231 K C 0.154 176.797 176.600 0.071 0.000 1.009 231 K CA 1.041 57.369 56.287 0.070 0.000 1.093 231 K CB 0.080 32.635 32.500 0.091 0.000 0.781 231 K HN 0.765 nan 8.250 nan 0.000 0.466 232 E N 1.837 122.074 120.200 0.061 0.000 2.029 232 E HA 0.023 4.374 4.350 0.002 0.000 0.276 232 E C 1.319 177.955 176.600 0.061 0.000 1.163 232 E CA -0.272 56.158 56.400 0.051 0.000 0.909 232 E CB 0.425 30.149 29.700 0.041 0.000 1.046 232 E HN 0.442 nan 8.360 nan 0.000 0.406 233 V N 1.635 121.580 119.914 0.052 0.000 2.788 233 V HA 0.129 4.250 4.120 0.002 0.000 0.251 233 V C 1.216 177.268 176.094 -0.071 0.000 1.068 233 V CA 0.866 63.181 62.300 0.024 0.000 1.090 233 V CB -1.018 30.827 31.823 0.038 0.000 0.710 233 V HN 0.876 nan 8.190 nan 0.000 0.467 234 G N 0.742 109.522 108.800 -0.035 0.000 2.527 234 G HA2 -0.313 3.649 3.960 0.002 0.000 0.262 234 G HA3 -0.313 3.649 3.960 0.002 0.000 0.262 234 G C 0.786 175.640 174.900 -0.076 0.000 1.153 234 G CA 0.408 45.487 45.100 -0.035 0.000 0.954 234 G HN 0.635 nan 8.290 nan 0.000 0.552 235 S N 1.190 116.831 115.700 -0.099 0.000 2.528 235 S HA 0.362 4.833 4.470 0.002 0.000 0.219 235 S C 1.315 175.808 174.600 -0.179 0.000 0.985 235 S CA 0.975 59.104 58.200 -0.117 0.000 0.914 235 S CB -0.009 63.126 63.200 -0.108 0.000 0.776 235 S HN 0.900 nan 8.310 nan 0.000 0.526 236 S N 2.442 117.954 115.700 -0.314 0.000 2.559 236 S HA 0.012 4.483 4.470 0.002 0.000 0.282 236 S C 0.525 174.959 174.600 -0.276 0.000 1.336 236 S CA -0.129 57.762 58.200 -0.514 0.000 1.037 236 S CB 0.218 62.609 63.200 -1.349 0.000 0.853 236 S HN 0.330 nan 8.310 nan 0.000 0.523 237 R N 2.111 122.518 120.500 -0.156 0.000 2.351 237 R HA 0.220 4.561 4.340 0.002 0.000 0.318 237 R C -1.336 175.029 176.300 0.108 0.000 1.055 237 R CA 0.143 56.250 56.100 0.012 0.000 0.968 237 R CB -0.502 29.840 30.300 0.071 0.000 0.974 237 R HN 0.426 nan 8.270 nan 0.000 0.439 238 V N 3.815 123.774 119.914 0.075 0.000 2.735 238 V HA 0.190 4.311 4.120 0.002 0.000 0.310 238 V C -0.324 175.809 176.094 0.065 0.000 1.061 238 V CA -0.893 61.468 62.300 0.103 0.000 0.913 238 V CB 1.960 33.831 31.823 0.079 0.000 1.005 238 V HN 0.629 nan 8.190 nan 0.000 0.428 239 E N 2.091 122.327 120.200 0.059 0.000 2.026 239 E HA 0.188 4.539 4.350 0.002 0.000 0.253 239 E C 1.101 177.708 176.600 0.011 0.000 1.056 239 E CA 0.068 56.489 56.400 0.035 0.000 0.927 239 E CB 0.436 30.159 29.700 0.038 0.000 1.172 239 E HN 0.720 nan 8.360 nan 0.000 0.445 240 E N 2.521 122.728 120.200 0.012 0.000 2.172 240 E HA -0.341 4.011 4.350 0.002 0.000 0.213 240 E C 0.623 177.218 176.600 -0.007 0.000 1.051 240 E CA 1.904 58.306 56.400 0.002 0.000 0.860 240 E CB 0.115 29.818 29.700 0.005 0.000 0.755 240 E HN 0.461 nan 8.360 nan 0.000 0.462 241 D N -0.885 119.514 120.400 -0.003 0.000 2.378 241 D HA -0.057 4.585 4.640 0.002 0.000 0.222 241 D C 0.817 177.107 176.300 -0.017 0.000 0.980 241 D CA 0.634 54.630 54.000 -0.006 0.000 0.907 241 D CB 0.242 41.044 40.800 0.002 0.000 0.899 241 D HN 0.027 nan 8.370 nan 0.000 0.527 242 K N -0.535 119.847 120.400 -0.031 0.000 2.447 242 K HA 0.241 4.562 4.320 0.002 0.000 0.205 242 K C 1.570 178.105 176.600 -0.108 0.000 1.059 242 K CA -0.150 56.102 56.287 -0.059 0.000 1.065 242 K CB 0.670 33.137 32.500 -0.055 0.000 0.885 242 K HN 0.225 nan 8.250 nan 0.000 0.545 243 I N 2.018 122.537 120.570 -0.086 0.000 2.226 243 I HA -0.294 3.877 4.170 0.002 0.000 0.245 243 I C 1.827 177.880 176.117 -0.107 0.000 1.100 243 I CA 1.660 62.896 61.300 -0.107 0.000 1.374 243 I CB -0.360 37.607 38.000 -0.055 0.000 1.057 243 I HN 0.096 nan 8.210 nan 0.000 0.413 244 D N 1.373 121.733 120.400 -0.068 0.000 2.144 244 D HA -0.226 4.415 4.640 0.002 0.000 0.199 244 D C 2.065 178.329 176.300 -0.061 0.000 0.984 244 D CA 1.088 55.057 54.000 -0.051 0.000 0.834 244 D CB -0.708 40.074 40.800 -0.030 0.000 0.955 244 D HN 0.293 nan 8.370 nan 0.000 0.465 245 L N 0.653 121.830 121.223 -0.076 0.000 2.072 245 L HA 0.140 4.482 4.340 0.002 0.000 0.205 245 L C 2.358 179.160 176.870 -0.115 0.000 1.079 245 L CA 1.771 56.569 54.840 -0.069 0.000 0.752 245 L CB -0.973 41.053 42.059 -0.056 0.000 0.906 245 L HN 0.078 nan 8.230 nan 0.000 0.436 246 A N -0.473 122.198 122.820 -0.249 0.000 1.908 246 A HA -0.301 4.020 4.320 0.002 0.000 0.218 246 A C 2.465 179.934 177.584 -0.192 0.000 1.181 246 A CA 2.161 53.903 52.037 -0.492 0.000 0.627 246 A CB -0.678 17.806 19.000 -0.860 0.000 0.818 246 A HN 0.507 nan 8.150 nan 0.000 0.445 247 K N -0.716 119.616 120.400 -0.113 0.000 2.057 247 K HA -0.180 4.142 4.320 0.002 0.000 0.207 247 K C 1.872 178.478 176.600 0.011 0.000 1.049 247 K CA 1.540 57.812 56.287 -0.025 0.000 0.931 247 K CB -0.091 32.395 32.500 -0.023 0.000 0.714 247 K HN 0.408 nan 8.250 nan 0.000 0.440 248 E N 0.777 120.977 120.200 0.000 0.000 2.106 248 E HA -0.155 4.197 4.350 0.002 0.000 0.192 248 E C 2.094 178.721 176.600 0.044 0.000 0.984 248 E CA 0.821 57.232 56.400 0.018 0.000 0.806 248 E CB -0.126 29.579 29.700 0.009 0.000 0.750 248 E HN 0.374 nan 8.360 nan 0.000 0.458 249 L N 0.763 122.026 121.223 0.067 0.000 2.056 249 L HA -0.137 4.204 4.340 0.002 0.000 0.207 249 L C 2.657 179.617 176.870 0.149 0.000 1.078 249 L CA 1.137 56.053 54.840 0.126 0.000 0.749 249 L CB -0.861 41.324 42.059 0.210 0.000 0.901 249 L HN 0.059 nan 8.230 nan 0.000 0.433 250 V N -2.310 117.719 119.914 0.191 0.000 2.343 250 V HA -0.276 3.845 4.120 0.002 0.000 0.247 250 V C 2.258 178.401 176.094 0.083 0.000 1.051 250 V CA 1.989 64.382 62.300 0.156 0.000 1.036 250 V CB -0.840 31.093 31.823 0.184 0.000 0.654 250 V HN 0.513 nan 8.190 nan 0.000 0.451 251 E N 1.022 121.262 120.200 0.067 0.000 2.031 251 E HA -0.310 4.042 4.350 0.002 0.000 0.193 251 E C 2.378 179.000 176.600 0.035 0.000 0.994 251 E CA 1.885 58.311 56.400 0.043 0.000 0.800 251 E CB -0.230 29.490 29.700 0.034 0.000 0.752 251 E HN 0.698 nan 8.360 nan 0.000 0.447 252 K N 0.035 120.457 120.400 0.038 0.000 2.097 252 K HA -0.161 4.160 4.320 0.002 0.000 0.206 252 K C 2.019 178.633 176.600 0.024 0.000 1.049 252 K CA 1.132 57.436 56.287 0.029 0.000 0.933 252 K CB -0.190 32.329 32.500 0.031 0.000 0.717 252 K HN 0.177 nan 8.250 nan 0.000 0.442 253 A N 1.523 124.360 122.820 0.029 0.000 1.883 253 A HA -0.219 4.102 4.320 0.002 0.000 0.217 253 A C 1.943 179.532 177.584 0.007 0.000 1.186 253 A CA 1.860 53.905 52.037 0.012 0.000 0.624 253 A CB -0.423 18.581 19.000 0.008 0.000 0.822 253 A HN 0.332 nan 8.150 nan 0.000 0.444 254 K N -0.473 119.935 120.400 0.014 0.000 2.009 254 K HA -0.178 4.144 4.320 0.002 0.000 0.210 254 K C 2.014 178.619 176.600 0.009 0.000 1.049 254 K CA 1.750 58.044 56.287 0.011 0.000 0.929 254 K CB -0.259 32.251 32.500 0.016 0.000 0.714 254 K HN 0.608 nan 8.250 nan 0.000 0.440 255 E N 0.575 120.782 120.200 0.012 0.000 2.160 255 E HA -0.189 4.162 4.350 0.002 0.000 0.195 255 E C 1.327 177.932 176.600 0.008 0.000 0.991 255 E CA 1.108 57.514 56.400 0.010 0.000 0.810 255 E CB 0.085 29.792 29.700 0.012 0.000 0.742 255 E HN 0.216 nan 8.360 nan 0.000 0.466 256 K N -0.595 119.809 120.400 0.007 0.000 2.417 256 K HA 0.086 4.407 4.320 0.002 0.000 0.196 256 K C 0.778 177.378 176.600 0.000 0.000 1.023 256 K CA 0.429 56.718 56.287 0.004 0.000 1.122 256 K CB 0.883 33.385 32.500 0.003 0.000 0.850 256 K HN 0.201 nan 8.250 nan 0.000 0.521 257 G N 1.578 110.378 108.800 -0.000 0.000 2.179 257 G HA2 -0.239 3.722 3.960 0.002 0.000 0.257 257 G HA3 -0.239 3.722 3.960 0.002 0.000 0.257 257 G C 0.041 174.935 174.900 -0.011 0.000 1.010 257 G CA 0.142 45.240 45.100 -0.003 0.000 0.736 257 G HN 0.147 nan 8.290 nan 0.000 0.513 258 V N 0.225 120.129 119.914 -0.016 0.000 2.427 258 V HA 0.484 4.606 4.120 0.002 0.000 0.286 258 V C 0.518 176.590 176.094 -0.038 0.000 1.034 258 V CA -0.680 61.601 62.300 -0.032 0.000 0.893 258 V CB 1.896 33.695 31.823 -0.040 0.000 0.982 258 V HN 0.412 nan 8.190 nan 0.000 0.452 259 E N 4.751 124.922 120.200 -0.050 0.000 2.167 259 E HA 0.419 4.770 4.350 0.002 0.000 0.284 259 E C -1.049 175.500 176.600 -0.084 0.000 1.016 259 E CA -0.439 55.930 56.400 -0.052 0.000 0.817 259 E CB 0.891 30.565 29.700 -0.044 0.000 1.080 259 E HN 0.610 nan 8.360 nan 0.000 0.397 260 I N 5.626 126.146 120.570 -0.084 0.000 2.328 260 I HA 0.165 4.336 4.170 0.002 0.000 0.287 260 I C -0.578 175.474 176.117 -0.110 0.000 1.012 260 I CA -0.880 60.338 61.300 -0.136 0.000 1.195 260 I CB 1.486 39.390 38.000 -0.160 0.000 1.350 260 I HN 0.299 nan 8.210 nan 0.000 0.464 261 V N 7.799 127.641 119.914 -0.120 0.000 2.385 261 V HA 0.336 4.457 4.120 0.002 0.000 0.269 261 V C 0.309 176.419 176.094 0.026 0.000 1.043 261 V CA -0.335 61.949 62.300 -0.027 0.000 0.906 261 V CB 1.033 32.857 31.823 0.002 0.000 0.995 261 V HN 0.514 nan 8.190 nan 0.000 0.467 262 L N 6.499 127.757 121.223 0.058 0.000 2.352 262 L HA 0.564 4.906 4.340 0.002 0.000 0.269 262 L C -2.207 174.727 176.870 0.107 0.000 1.034 262 L CA -1.929 52.952 54.840 0.068 0.000 0.806 262 L CB 1.998 44.067 42.059 0.017 0.000 1.244 262 L HN 0.413 nan 8.230 nan 0.000 0.447 263 P HA 0.019 nan 4.420 nan 0.000 0.272 263 P C 0.350 177.612 177.300 -0.063 0.000 1.223 263 P CA -0.378 62.663 63.100 -0.098 0.000 0.784 263 P CB 0.827 32.445 31.700 -0.136 0.000 0.923 264 V N -2.047 117.811 119.914 -0.094 0.000 2.922 264 V HA 0.190 4.311 4.120 0.002 0.000 0.242 264 V C 0.312 176.384 176.094 -0.037 0.000 1.094 264 V CA 0.836 63.107 62.300 -0.049 0.000 1.106 264 V CB -0.582 31.211 31.823 -0.051 0.000 0.799 264 V HN 0.514 nan 8.190 nan 0.000 0.474 265 D N 0.324 120.687 120.400 -0.062 0.000 2.490 265 D HA 0.766 5.407 4.640 0.002 0.000 0.232 265 D C -0.569 175.719 176.300 -0.020 0.000 1.053 265 D CA -0.165 53.815 54.000 -0.033 0.000 0.914 265 D CB 2.170 42.944 40.800 -0.043 0.000 1.431 265 D HN 0.528 nan 8.370 nan 0.000 0.483 266 A N 0.308 123.142 122.820 0.025 0.000 2.515 266 A HA 0.577 4.899 4.320 0.002 0.000 0.298 266 A C -1.184 176.440 177.584 0.067 0.000 1.059 266 A CA -0.827 51.252 52.037 0.071 0.000 0.698 266 A CB 1.830 20.935 19.000 0.175 0.000 1.289 266 A HN 0.374 nan 8.150 nan 0.000 0.404 267 V N 3.381 123.350 119.914 0.092 0.000 2.385 267 V HA 0.400 4.521 4.120 0.002 0.000 0.269 267 V C 0.213 176.374 176.094 0.112 0.000 1.043 267 V CA 0.078 62.444 62.300 0.110 0.000 0.906 267 V CB 0.247 32.177 31.823 0.178 0.000 0.995 267 V HN 0.727 nan 8.190 nan 0.000 0.467 268 I N 2.620 123.251 120.570 0.102 0.000 3.023 268 I HA 1.073 5.244 4.170 0.002 0.000 0.312 268 I C -0.236 176.043 176.117 0.270 0.000 1.056 268 I CA -0.899 60.482 61.300 0.136 0.000 1.033 268 I CB 2.338 40.429 38.000 0.152 0.000 1.233 268 I HN 0.591 nan 8.210 nan 0.000 0.462 269 A N 2.691 125.721 122.820 0.349 0.000 2.594 269 A HA 0.358 4.679 4.320 0.002 0.000 0.296 269 A C -0.193 177.507 177.584 0.195 0.000 1.056 269 A CA -0.602 51.718 52.037 0.472 0.000 0.693 269 A CB 1.735 20.928 19.000 0.322 0.000 1.278 269 A HN 0.835 nan 8.150 nan 0.000 0.408 270 Q N 0.199 119.923 119.800 -0.128 0.000 2.172 270 Q HA -0.003 4.338 4.340 0.002 0.000 0.200 270 Q C 0.153 176.037 176.000 -0.193 0.000 0.964 270 Q CA 1.046 56.589 55.803 -0.433 0.000 0.855 270 Q CB 0.065 28.317 28.738 -0.811 0.000 0.918 270 Q HN 0.585 nan 8.270 nan 0.000 0.444 271 K N 0.558 120.914 120.400 -0.073 0.000 2.221 271 K HA 0.412 4.733 4.320 0.002 0.000 0.243 271 K C -0.825 175.807 176.600 0.054 0.000 0.968 271 K CA -0.570 55.707 56.287 -0.017 0.000 0.846 271 K CB 1.967 34.471 32.500 0.006 0.000 1.141 271 K HN -0.023 nan 8.250 nan 0.000 0.434 272 I N 2.963 123.560 120.570 0.047 0.000 2.448 272 I HA 0.090 4.261 4.170 0.002 0.000 0.284 272 I C -0.815 175.409 176.117 0.178 0.000 1.135 272 I CA 0.085 61.445 61.300 0.100 0.000 1.207 272 I CB -0.207 37.793 38.000 0.000 0.000 1.548 272 I HN 0.648 nan 8.210 nan 0.000 0.543 273 E N 6.223 126.569 120.200 0.243 0.000 2.413 273 E HA 0.602 4.953 4.350 0.002 0.000 0.277 273 E C -3.022 173.651 176.600 0.122 0.000 0.958 273 E CA -2.201 54.287 56.400 0.147 0.000 0.779 273 E CB 1.748 31.494 29.700 0.077 0.000 1.278 273 E HN 0.014 nan 8.360 nan 0.000 0.456 274 P HA 0.088 nan 4.420 nan 0.000 0.272 274 P C 0.812 178.082 177.300 -0.049 0.000 1.230 274 P CA 1.143 64.200 63.100 -0.072 0.000 0.788 274 P CB 0.743 32.405 31.700 -0.063 0.000 0.949 275 G N 0.132 108.879 108.800 -0.089 0.000 2.302 275 G HA2 -0.294 3.667 3.960 0.002 0.000 0.263 275 G HA3 -0.294 3.667 3.960 0.002 0.000 0.263 275 G C 0.375 175.276 174.900 0.001 0.000 0.995 275 G CA 0.542 45.616 45.100 -0.043 0.000 0.622 275 G HN 0.755 nan 8.290 nan 0.000 0.538 276 V N -1.846 118.091 119.914 0.038 0.000 3.432 276 V HA 0.571 4.692 4.120 0.002 0.000 0.304 276 V C 0.889 177.059 176.094 0.126 0.000 1.107 276 V CA -0.344 62.013 62.300 0.094 0.000 1.153 276 V CB 1.025 32.932 31.823 0.139 0.000 1.072 276 V HN 0.259 nan 8.190 nan 0.000 0.485 277 E N 2.186 122.484 120.200 0.163 0.000 2.257 277 E HA 0.229 4.580 4.350 0.002 0.000 0.278 277 E C -0.212 176.549 176.600 0.268 0.000 1.049 277 E CA -0.035 56.475 56.400 0.184 0.000 0.876 277 E CB 0.808 30.622 29.700 0.190 0.000 1.035 277 E HN 0.884 nan 8.360 nan 0.000 0.419 278 K N 2.307 122.822 120.400 0.192 0.000 2.259 278 K HA 0.561 4.882 4.320 0.002 0.000 0.249 278 K C -0.800 175.834 176.600 0.056 0.000 0.942 278 K CA -0.950 55.461 56.287 0.206 0.000 0.816 278 K CB 1.541 34.200 32.500 0.265 0.000 1.155 278 K HN 0.178 nan 8.250 nan 0.000 0.428 279 K N 1.158 121.539 120.400 -0.033 0.000 2.541 279 K HA 0.293 4.614 4.320 0.002 0.000 0.250 279 K C -0.987 175.554 176.600 -0.099 0.000 0.950 279 K CA -1.043 55.158 56.287 -0.143 0.000 0.805 279 K CB 2.021 34.296 32.500 -0.375 0.000 1.166 279 K HN 0.246 nan 8.250 nan 0.000 0.430 280 V N 3.596 123.474 119.914 -0.060 0.000 2.439 280 V HA 0.131 4.253 4.120 0.002 0.000 0.271 280 V C 0.359 176.414 176.094 -0.064 0.000 1.040 280 V CA -0.465 61.813 62.300 -0.036 0.000 1.002 280 V CB 0.608 32.418 31.823 -0.022 0.000 1.000 280 V HN 0.656 nan 8.190 nan 0.000 0.477 281 V N 4.033 123.915 119.914 -0.054 0.000 3.019 281 V HA 0.711 4.832 4.120 0.002 0.000 0.317 281 V C -0.166 175.915 176.094 -0.022 0.000 1.094 281 V CA -1.226 61.040 62.300 -0.057 0.000 1.000 281 V CB 2.038 33.813 31.823 -0.080 0.000 1.060 281 V HN 0.737 nan 8.190 nan 0.000 0.443 282 R N 1.233 121.722 120.500 -0.019 0.000 2.474 282 R HA 0.468 4.810 4.340 0.002 0.000 0.295 282 R C 0.630 176.940 176.300 0.016 0.000 0.980 282 R CA -0.697 55.400 56.100 -0.005 0.000 0.934 282 R CB 1.786 32.079 30.300 -0.012 0.000 1.101 282 R HN 0.841 nan 8.270 nan 0.000 0.469 283 I N 2.341 122.930 120.570 0.032 0.000 2.394 283 I HA -0.196 3.975 4.170 0.002 0.000 0.251 283 I C 0.777 176.921 176.117 0.045 0.000 1.136 283 I CA 1.719 63.053 61.300 0.058 0.000 1.425 283 I CB -0.180 37.865 38.000 0.075 0.000 1.079 283 I HN 0.627 nan 8.210 nan 0.000 0.425 284 D N 0.344 120.761 120.400 0.029 0.000 2.178 284 D HA -0.177 4.464 4.640 0.002 0.000 0.201 284 D C 1.453 177.765 176.300 0.020 0.000 0.980 284 D CA 1.342 55.356 54.000 0.024 0.000 0.842 284 D CB -0.250 40.558 40.800 0.014 0.000 0.948 284 D HN 0.389 nan 8.370 nan 0.000 0.472 285 D N -0.321 120.087 120.400 0.014 0.000 2.323 285 D HA 0.207 4.848 4.640 0.002 0.000 0.209 285 D C 1.058 177.366 176.300 0.014 0.000 0.973 285 D CA 0.961 54.965 54.000 0.007 0.000 0.874 285 D CB -0.009 40.787 40.800 -0.007 0.000 0.930 285 D HN 0.243 nan 8.370 nan 0.000 0.521 286 G N 0.494 109.309 108.800 0.026 0.000 2.777 286 G HA2 -0.196 3.765 3.960 0.002 0.000 0.686 286 G HA3 -0.196 3.765 3.960 0.002 0.000 0.686 286 G C -0.547 174.374 174.900 0.035 0.000 1.177 286 G CA -0.803 44.319 45.100 0.037 0.000 0.775 286 G HN 0.174 nan 8.290 nan 0.000 0.613 287 I N 3.314 123.914 120.570 0.051 0.000 2.297 287 I HA 0.268 4.439 4.170 0.002 0.000 0.291 287 I C -1.895 174.267 176.117 0.076 0.000 1.033 287 I CA -2.046 59.289 61.300 0.058 0.000 1.253 287 I CB 1.701 39.730 38.000 0.048 0.000 1.396 287 I HN 0.177 nan 8.210 nan 0.000 0.476 288 P HA -0.047 nan 4.420 nan 0.000 0.267 288 P C -0.146 177.255 177.300 0.169 0.000 1.205 288 P CA -0.251 62.946 63.100 0.162 0.000 0.765 288 P CB 0.412 32.261 31.700 0.248 0.000 0.828 289 E N 3.036 123.286 120.200 0.082 0.000 2.614 289 E HA 0.021 4.373 4.350 0.002 0.000 0.245 289 E C 1.067 177.670 176.600 0.004 0.000 1.039 289 E CA 1.413 57.828 56.400 0.026 0.000 0.948 289 E CB -0.665 29.039 29.700 0.006 0.000 0.937 289 E HN 0.780 nan 8.360 nan 0.000 0.498 290 G N 4.438 113.201 108.800 -0.061 0.000 3.345 290 G HA2 -0.188 3.774 3.960 0.002 0.000 0.199 290 G HA3 -0.188 3.774 3.960 0.002 0.000 0.199 290 G C -0.667 173.994 174.900 -0.398 0.000 1.057 290 G CA -0.301 44.652 45.100 -0.246 0.000 0.865 290 G HN 0.421 nan 8.290 nan 0.000 0.449 291 W N 1.745 123.014 121.300 -0.051 0.000 2.469 291 W HA 0.840 5.501 4.660 0.002 0.000 0.320 291 W C 0.408 176.864 176.519 -0.105 0.000 1.086 291 W CA -0.757 56.553 57.345 -0.058 0.000 1.211 291 W CB 1.077 30.517 29.460 -0.034 0.000 1.298 291 W HN -0.022 nan 8.180 nan 0.000 0.525 292 M N 2.577 122.207 119.600 0.050 0.000 2.472 292 M HA 0.504 4.985 4.480 0.002 0.000 0.331 292 M C 0.698 176.946 176.300 -0.087 0.000 1.170 292 M CA -0.754 54.483 55.300 -0.104 0.000 1.009 292 M CB 1.446 33.955 32.600 -0.152 0.000 1.672 292 M HN 0.598 nan 8.290 nan 0.000 0.453 293 G N 2.103 110.784 108.800 -0.197 0.000 2.364 293 G HA2 0.497 4.458 3.960 0.002 0.000 0.267 293 G HA3 0.497 4.458 3.960 0.002 0.000 0.267 293 G C 0.078 175.052 174.900 0.123 0.000 1.233 293 G CA -0.404 44.756 45.100 0.100 0.000 0.885 293 G HN 0.829 nan 8.290 nan 0.000 0.490 294 L N 1.269 122.515 121.223 0.037 0.000 3.086 294 L HA 0.369 4.710 4.340 0.002 0.000 0.274 294 L C -0.124 176.775 176.870 0.048 0.000 1.184 294 L CA -0.014 54.763 54.840 -0.106 0.000 1.002 294 L CB 0.727 42.377 42.059 -0.681 0.000 1.383 294 L HN 0.481 nan 8.230 nan 0.000 0.582 295 D N 0.334 120.818 120.400 0.140 0.000 2.720 295 D HA 0.246 4.887 4.640 0.002 0.000 0.239 295 D C -0.771 175.598 176.300 0.115 0.000 1.218 295 D CA -0.510 53.594 54.000 0.173 0.000 0.748 295 D CB 1.639 42.587 40.800 0.248 0.000 1.387 295 D HN 0.081 nan 8.370 nan 0.000 0.438 296 I N -0.091 120.516 120.570 0.063 0.000 2.696 296 I HA 0.653 4.824 4.170 0.002 0.000 0.284 296 I C 1.003 177.098 176.117 -0.036 0.000 1.129 296 I CA -0.380 60.899 61.300 -0.035 0.000 1.410 296 I CB 0.725 38.638 38.000 -0.145 0.000 1.399 296 I HN 0.257 nan 8.210 nan 0.000 0.579 297 G N 3.905 112.666 108.800 -0.066 0.000 2.588 297 G HA2 0.376 4.337 3.960 0.002 0.000 0.281 297 G HA3 0.376 4.337 3.960 0.002 0.000 0.281 297 G C -1.483 173.365 174.900 -0.087 0.000 1.236 297 G CA -1.139 43.931 45.100 -0.050 0.000 0.969 297 G HN 0.629 nan 8.290 nan 0.000 0.504 298 P HA -0.134 nan 4.420 nan 0.000 0.216 298 P C 1.135 178.382 177.300 -0.089 0.000 1.150 298 P CA 1.395 64.455 63.100 -0.065 0.000 0.837 298 P CB 0.312 31.986 31.700 -0.043 0.000 0.786 299 E N -0.390 119.754 120.200 -0.094 0.000 2.047 299 E HA -0.097 4.254 4.350 0.002 0.000 0.191 299 E C 2.126 178.630 176.600 -0.161 0.000 0.987 299 E CA 1.578 57.917 56.400 -0.101 0.000 0.799 299 E CB -0.745 28.907 29.700 -0.082 0.000 0.752 299 E HN 0.256 nan 8.360 nan 0.000 0.449 300 T N 1.775 116.182 114.554 -0.244 0.000 2.720 300 T HA -0.143 4.208 4.350 0.002 0.000 0.268 300 T C 2.015 176.405 174.700 -0.517 0.000 1.037 300 T CA 0.933 62.748 62.100 -0.475 0.000 1.144 300 T CB -0.252 68.239 68.868 -0.628 0.000 0.864 300 T HN 0.108 nan 8.240 nan 0.000 0.444 301 I N 1.033 121.410 120.570 -0.321 0.000 2.194 301 I HA -0.186 3.985 4.170 0.002 0.000 0.246 301 I C 2.720 178.772 176.117 -0.108 0.000 1.093 301 I CA 1.205 62.391 61.300 -0.190 0.000 1.355 301 I CB -0.339 37.593 38.000 -0.113 0.000 1.046 301 I HN 0.158 nan 8.210 nan 0.000 0.413 302 E N 0.334 120.472 120.200 -0.102 0.000 2.106 302 E HA -0.183 4.168 4.350 0.002 0.000 0.192 302 E C 2.057 178.640 176.600 -0.028 0.000 0.984 302 E CA 0.942 57.310 56.400 -0.055 0.000 0.806 302 E CB -0.429 29.240 29.700 -0.051 0.000 0.750 302 E HN 0.316 nan 8.360 nan 0.000 0.458 303 L N 0.468 121.660 121.223 -0.052 0.000 1.976 303 L HA -0.131 4.210 4.340 0.002 0.000 0.209 303 L C 2.159 179.121 176.870 0.153 0.000 1.071 303 L CA 1.624 56.474 54.840 0.017 0.000 0.746 303 L CB -0.831 41.214 42.059 -0.024 0.000 0.890 303 L HN -0.053 nan 8.230 nan 0.000 0.432 304 F N 0.622 120.532 119.950 -0.066 0.000 2.120 304 F HA -0.236 4.292 4.527 0.002 0.000 0.300 304 F C 2.471 178.222 175.800 -0.081 0.000 1.095 304 F CA 1.424 59.373 58.000 -0.084 0.000 1.249 304 F CB -1.175 37.760 39.000 -0.108 0.000 0.995 304 F HN 0.196 nan 8.300 nan 0.000 0.480 305 K N -0.084 120.389 120.400 0.121 0.000 2.032 305 K HA -0.219 4.102 4.320 0.002 0.000 0.209 305 K C 2.042 178.658 176.600 0.025 0.000 1.048 305 K CA 1.667 57.976 56.287 0.037 0.000 0.927 305 K CB -0.384 32.119 32.500 0.006 0.000 0.712 305 K HN 0.352 nan 8.250 nan 0.000 0.441 306 Q N 0.812 120.631 119.800 0.031 0.000 2.002 306 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 306 Q C 2.031 178.041 176.000 0.018 0.000 0.988 306 Q CA 1.518 57.333 55.803 0.019 0.000 0.843 306 Q CB -0.108 28.642 28.738 0.019 0.000 0.908 306 Q HN 0.029 nan 8.270 nan 0.000 0.420 307 K N 0.475 120.893 120.400 0.030 0.000 2.360 307 K HA -0.074 4.247 4.320 0.002 0.000 0.201 307 K C 1.632 178.220 176.600 -0.019 0.000 1.046 307 K CA 0.875 57.165 56.287 0.005 0.000 0.940 307 K CB 0.027 32.529 32.500 0.003 0.000 0.748 307 K HN 0.167 nan 8.250 nan 0.000 0.465 308 L N -0.462 120.752 121.223 -0.015 0.000 2.408 308 L HA -0.038 4.303 4.340 0.002 0.000 0.215 308 L C 2.040 178.907 176.870 -0.006 0.000 1.081 308 L CA 0.576 55.402 54.840 -0.023 0.000 0.840 308 L CB -0.372 41.664 42.059 -0.038 0.000 1.002 308 L HN 0.195 nan 8.230 nan 0.000 0.468 309 S N 0.660 116.359 115.700 -0.003 0.000 2.399 309 S HA -0.293 4.178 4.470 0.002 0.000 0.235 309 S C 1.417 176.019 174.600 0.003 0.000 1.063 309 S CA 1.968 60.167 58.200 -0.001 0.000 1.070 309 S CB -0.614 62.586 63.200 -0.001 0.000 0.904 309 S HN 0.675 nan 8.310 nan 0.000 0.456 310 D N 1.464 121.868 120.400 0.006 0.000 2.368 310 D HA 0.407 5.048 4.640 0.002 0.000 0.218 310 D C 0.496 176.809 176.300 0.021 0.000 1.112 310 D CA 0.268 54.275 54.000 0.011 0.000 0.834 310 D CB -0.160 40.646 40.800 0.010 0.000 0.953 310 D HN 0.598 nan 8.370 nan 0.000 0.505 311 A N 0.949 123.785 122.820 0.026 0.000 2.462 311 A HA 0.195 4.516 4.320 0.002 0.000 0.243 311 A C 1.154 178.771 177.584 0.055 0.000 1.076 311 A CA -0.237 51.828 52.037 0.047 0.000 0.773 311 A CB 0.741 19.773 19.000 0.053 0.000 1.010 311 A HN -0.051 nan 8.150 nan 0.000 0.493 312 K N 0.446 120.886 120.400 0.066 0.000 2.354 312 K HA 0.132 4.453 4.320 0.002 0.000 0.194 312 K C -0.327 176.311 176.600 0.063 0.000 1.045 312 K CA 0.839 57.158 56.287 0.053 0.000 1.026 312 K CB 0.642 33.164 32.500 0.036 0.000 0.866 312 K HN 0.696 nan 8.250 nan 0.000 0.530 313 T N 0.970 115.586 114.554 0.103 0.000 2.991 313 T HA 0.399 4.750 4.350 0.002 0.000 0.303 313 T C -0.996 173.857 174.700 0.255 0.000 1.015 313 T CA -0.540 61.632 62.100 0.119 0.000 1.007 313 T CB 2.459 71.294 68.868 -0.055 0.000 1.034 313 T HN -0.310 nan 8.240 nan 0.000 0.446 314 V N 3.295 123.350 119.914 0.236 0.000 2.588 314 V HA 0.621 4.742 4.120 0.002 0.000 0.304 314 V C -0.556 175.707 176.094 0.281 0.000 1.042 314 V CA -0.783 61.662 62.300 0.242 0.000 0.877 314 V CB 2.124 34.053 31.823 0.176 0.000 0.996 314 V HN 0.711 nan 8.190 nan 0.000 0.425 315 V N 4.348 124.434 119.914 0.286 0.000 2.407 315 V HA 0.468 4.589 4.120 0.002 0.000 0.291 315 V C -1.190 175.058 176.094 0.257 0.000 1.018 315 V CA -0.461 62.000 62.300 0.269 0.000 0.842 315 V CB 1.753 33.755 31.823 0.299 0.000 0.996 315 V HN 0.897 nan 8.190 nan 0.000 0.426 316 W N 7.013 128.316 121.300 0.005 0.000 2.532 316 W HA 0.660 5.322 4.660 0.003 0.000 0.321 316 W C -0.741 175.741 176.519 -0.062 0.000 1.037 316 W CA -1.210 56.108 57.345 -0.044 0.000 1.220 316 W CB 1.385 30.806 29.460 -0.064 0.000 1.361 316 W HN 0.524 nan 8.180 nan 0.000 0.468 317 N N 4.093 122.790 118.700 -0.005 0.000 2.533 317 N HA 0.557 5.298 4.740 0.002 0.000 0.289 317 N C -0.849 174.594 175.510 -0.110 0.000 1.103 317 N CA 0.383 53.297 53.050 -0.227 0.000 0.877 317 N CB 1.501 39.938 38.487 -0.082 0.000 1.419 317 N HN 0.894 nan 8.380 nan 0.000 0.517 318 G N 2.899 111.544 108.800 -0.257 0.000 3.326 318 G HA2 -0.060 3.901 3.960 0.002 0.000 0.681 318 G HA3 -0.060 3.901 3.960 0.002 0.000 0.681 318 G C -3.331 171.685 174.900 0.193 0.000 1.255 318 G CA -1.112 43.987 45.100 -0.002 0.000 0.976 318 G HN 0.422 nan 8.290 nan 0.000 0.563 319 P HA 0.219 nan 4.420 nan 0.000 0.271 319 P C 1.436 178.942 177.300 0.343 0.000 1.216 319 P CA -0.463 62.806 63.100 0.282 0.000 0.776 319 P CB 0.580 32.437 31.700 0.261 0.000 0.881 320 M N 0.988 120.807 119.600 0.365 0.000 2.229 320 M HA 0.071 4.552 4.480 0.002 0.000 0.264 320 M C 1.150 177.595 176.300 0.241 0.000 1.063 320 M CA 1.363 56.824 55.300 0.269 0.000 1.114 320 M CB -1.251 31.479 32.600 0.216 0.000 1.387 320 M HN 0.504 nan 8.290 nan 0.000 0.420 321 G N -1.306 107.676 108.800 0.302 0.000 2.749 321 G HA2 0.443 4.404 3.960 0.002 0.000 0.300 321 G HA3 0.443 4.404 3.960 0.002 0.000 0.300 321 G C -1.192 173.928 174.900 0.367 0.000 1.352 321 G CA -0.677 44.598 45.100 0.293 0.000 0.789 321 G HN -0.119 nan 8.290 nan 0.000 0.509 322 V N 2.490 122.590 119.914 0.310 0.000 2.054 322 V HA 0.087 4.208 4.120 0.002 0.000 0.243 322 V C 1.502 177.766 176.094 0.282 0.000 1.480 322 V CA 0.181 62.642 62.300 0.267 0.000 1.440 322 V CB -1.552 30.387 31.823 0.193 0.000 1.489 322 V HN 0.610 nan 8.190 nan 0.000 0.502 323 F N 1.529 121.629 119.950 0.250 0.000 2.307 323 F HA -0.134 4.394 4.527 0.002 0.000 0.301 323 F C 1.642 177.557 175.800 0.192 0.000 1.076 323 F CA 1.179 59.338 58.000 0.264 0.000 1.383 323 F CB -0.516 38.673 39.000 0.314 0.000 1.055 323 F HN 0.372 nan 8.300 nan 0.000 0.526 324 E N 1.424 121.124 120.200 -0.833 0.000 2.085 324 E HA -0.061 4.290 4.350 0.002 0.000 0.194 324 E C 0.555 177.042 176.600 -0.188 0.000 0.994 324 E CA 1.331 57.375 56.400 -0.593 0.000 0.801 324 E CB -0.229 29.192 29.700 -0.466 0.000 0.743 324 E HN 0.522 nan 8.360 nan 0.000 0.453 325 I N 2.252 122.787 120.570 -0.058 0.000 2.297 325 I HA 0.004 4.175 4.170 0.002 0.000 0.291 325 I C 0.491 176.566 176.117 -0.071 0.000 1.033 325 I CA -0.381 60.896 61.300 -0.038 0.000 1.253 325 I CB 1.355 39.376 38.000 0.036 0.000 1.396 325 I HN -0.004 nan 8.210 nan 0.000 0.476 326 D N 4.375 124.737 120.400 -0.064 0.000 2.239 326 D HA -0.234 4.408 4.640 0.002 0.000 0.202 326 D C 0.985 177.211 176.300 -0.124 0.000 0.993 326 D CA 1.455 55.439 54.000 -0.028 0.000 0.874 326 D CB -0.007 40.784 40.800 -0.014 0.000 0.922 326 D HN 0.589 nan 8.370 nan 0.000 0.464 327 D N -0.287 119.893 120.400 -0.366 0.000 2.178 327 D HA -0.108 4.533 4.640 0.002 0.000 0.201 327 D C 0.646 176.622 176.300 -0.541 0.000 0.980 327 D CA 0.726 54.368 54.000 -0.597 0.000 0.842 327 D CB -0.148 40.030 40.800 -1.038 0.000 0.948 327 D HN 0.301 nan 8.370 nan 0.000 0.472 328 F N -1.153 118.853 119.950 0.093 0.000 2.881 328 F HA 0.549 5.077 4.527 0.002 0.000 0.343 328 F C 1.086 176.983 175.800 0.162 0.000 1.233 328 F CA -0.737 57.332 58.000 0.114 0.000 1.262 328 F CB -0.006 39.062 39.000 0.114 0.000 0.980 328 F HN -0.133 nan 8.300 nan 0.000 0.506 329 A N -0.908 122.065 122.820 0.254 0.000 2.382 329 A HA 0.187 4.508 4.320 0.002 0.000 0.228 329 A C 1.951 179.656 177.584 0.201 0.000 1.217 329 A CA 0.249 52.479 52.037 0.322 0.000 0.923 329 A CB -0.015 19.211 19.000 0.375 0.000 0.979 329 A HN 0.193 nan 8.150 nan 0.000 0.515 330 E N 0.875 121.144 120.200 0.116 0.000 2.085 330 E HA -0.108 4.244 4.350 0.002 0.000 0.194 330 E C 1.965 178.571 176.600 0.010 0.000 0.994 330 E CA 1.747 58.162 56.400 0.025 0.000 0.801 330 E CB -0.633 29.081 29.700 0.023 0.000 0.743 330 E HN 0.429 nan 8.360 nan 0.000 0.453 331 G N -0.841 108.002 108.800 0.071 0.000 2.446 331 G HA2 -0.289 3.672 3.960 0.002 0.000 0.217 331 G HA3 -0.289 3.672 3.960 0.002 0.000 0.217 331 G C 1.736 176.667 174.900 0.052 0.000 1.168 331 G CA 1.470 46.601 45.100 0.052 0.000 0.771 331 G HN 0.347 nan 8.290 nan 0.000 0.551 332 T N 0.308 114.950 114.554 0.145 0.000 2.708 332 T HA -0.088 4.263 4.350 0.002 0.000 0.266 332 T C 2.219 176.933 174.700 0.023 0.000 1.037 332 T CA 1.571 63.799 62.100 0.213 0.000 1.146 332 T CB -0.158 68.975 68.868 0.443 0.000 0.865 332 T HN 0.398 nan 8.240 nan 0.000 0.435 333 K N 0.500 120.738 120.400 -0.271 0.000 2.026 333 K HA -0.148 4.173 4.320 0.002 0.000 0.208 333 K C 2.456 178.859 176.600 -0.327 0.000 1.048 333 K CA 1.141 56.992 56.287 -0.727 0.000 0.929 333 K CB -0.033 31.935 32.500 -0.886 0.000 0.713 333 K HN 0.153 nan 8.250 nan 0.000 0.439 334 Q N 0.403 120.084 119.800 -0.199 0.000 2.124 334 Q HA -0.110 4.232 4.340 0.002 0.000 0.202 334 Q C 2.271 178.198 176.000 -0.121 0.000 0.977 334 Q CA 1.173 56.897 55.803 -0.131 0.000 0.850 334 Q CB -0.283 28.400 28.738 -0.092 0.000 0.901 334 Q HN 0.215 nan 8.270 nan 0.000 0.429 335 V N 1.199 121.023 119.914 -0.149 0.000 2.307 335 V HA -0.239 3.882 4.120 0.002 0.000 0.245 335 V C 2.418 178.331 176.094 -0.302 0.000 1.045 335 V CA 1.726 63.881 62.300 -0.241 0.000 1.024 335 V CB -1.149 30.463 31.823 -0.350 0.000 0.651 335 V HN 0.321 nan 8.190 nan 0.000 0.449 336 A N -0.199 122.469 122.820 -0.253 0.000 1.908 336 A HA -0.208 4.113 4.320 0.002 0.000 0.218 336 A C 2.226 179.899 177.584 0.148 0.000 1.181 336 A CA 2.026 54.113 52.037 0.084 0.000 0.627 336 A CB -0.612 18.646 19.000 0.429 0.000 0.818 336 A HN 0.511 nan 8.150 nan 0.000 0.445 337 L N -1.016 120.211 121.223 0.006 0.000 2.093 337 L HA -0.180 4.161 4.340 0.002 0.000 0.208 337 L C 3.090 179.932 176.870 -0.048 0.000 1.085 337 L CA 0.995 55.818 54.840 -0.029 0.000 0.755 337 L CB -0.505 41.515 42.059 -0.064 0.000 0.904 337 L HN 0.449 nan 8.230 nan 0.000 0.435 338 A N 0.216 123.002 122.820 -0.056 0.000 1.898 338 A HA -0.150 4.171 4.320 0.002 0.000 0.216 338 A C 2.195 179.757 177.584 -0.036 0.000 1.181 338 A CA 1.424 53.431 52.037 -0.051 0.000 0.620 338 A CB -0.560 18.406 19.000 -0.057 0.000 0.819 338 A HN 0.360 nan 8.150 nan 0.000 0.442 339 I N -0.431 120.133 120.570 -0.009 0.000 2.286 339 I HA -0.197 3.974 4.170 0.002 0.000 0.245 339 I C 2.933 179.047 176.117 -0.005 0.000 1.104 339 I CA 0.900 62.247 61.300 0.078 0.000 1.397 339 I CB -0.372 37.778 38.000 0.249 0.000 1.072 339 I HN 0.335 nan 8.210 nan 0.000 0.417 340 A N 0.977 123.684 122.820 -0.187 0.000 1.933 340 A HA -0.167 4.155 4.320 0.002 0.000 0.218 340 A C 2.543 179.976 177.584 -0.251 0.000 1.175 340 A CA 1.830 53.550 52.037 -0.529 0.000 0.628 340 A CB -0.718 17.946 19.000 -0.560 0.000 0.814 340 A HN 0.434 nan 8.150 nan 0.000 0.444 341 A N -0.159 122.580 122.820 -0.136 0.000 1.933 341 A HA -0.040 4.281 4.320 0.002 0.000 0.218 341 A C 2.120 179.668 177.584 -0.061 0.000 1.175 341 A CA 1.467 53.453 52.037 -0.085 0.000 0.628 341 A CB -0.578 18.387 19.000 -0.058 0.000 0.814 341 A HN 0.490 nan 8.150 nan 0.000 0.444 342 L N -0.671 120.527 121.223 -0.043 0.000 2.083 342 L HA -0.156 4.185 4.340 0.002 0.000 0.209 342 L C 2.738 179.601 176.870 -0.011 0.000 1.083 342 L CA 1.608 56.441 54.840 -0.012 0.000 0.752 342 L CB -1.042 41.027 42.059 0.017 0.000 0.899 342 L HN 0.339 nan 8.230 nan 0.000 0.433 343 T N -0.789 113.743 114.554 -0.036 0.000 2.684 343 T HA -0.266 4.086 4.350 0.002 0.000 0.267 343 T C 1.787 176.470 174.700 -0.027 0.000 1.036 343 T CA 1.599 63.682 62.100 -0.028 0.000 1.148 343 T CB -0.194 68.618 68.868 -0.093 0.000 0.863 343 T HN 0.358 nan 8.240 nan 0.000 0.436 344 E N 0.640 120.810 120.200 -0.050 0.000 2.110 344 E HA -0.094 4.258 4.350 0.002 0.000 0.193 344 E C 1.843 178.431 176.600 -0.019 0.000 0.988 344 E CA 0.848 57.226 56.400 -0.037 0.000 0.804 344 E CB 0.031 29.703 29.700 -0.046 0.000 0.745 344 E HN 0.370 nan 8.360 nan 0.000 0.458 345 K N -1.042 119.348 120.400 -0.016 0.000 2.551 345 K HA 0.017 4.338 4.320 0.002 0.000 0.192 345 K C 0.791 177.393 176.600 0.003 0.000 1.027 345 K CA 0.485 56.769 56.287 -0.006 0.000 1.059 345 K CB 0.569 33.066 32.500 -0.006 0.000 0.831 345 K HN 0.290 nan 8.250 nan 0.000 0.508 346 G N 0.513 109.318 108.800 0.008 0.000 2.179 346 G HA2 -0.255 3.706 3.960 0.002 0.000 0.220 346 G HA3 -0.255 3.706 3.960 0.002 0.000 0.220 346 G C 0.173 175.091 174.900 0.031 0.000 0.990 346 G CA -0.050 45.061 45.100 0.018 0.000 0.646 346 G HN 0.437 nan 8.290 nan 0.000 0.517 347 A N 0.784 123.626 122.820 0.037 0.000 2.371 347 A HA 0.672 4.993 4.320 0.002 0.000 0.257 347 A C 0.534 178.170 177.584 0.086 0.000 1.089 347 A CA -0.186 51.884 52.037 0.056 0.000 0.794 347 A CB 0.348 19.384 19.000 0.060 0.000 1.029 347 A HN 0.555 nan 8.150 nan 0.000 0.488 348 I N 2.801 123.433 120.570 0.103 0.000 2.322 348 I HA 0.210 4.381 4.170 0.002 0.000 0.292 348 I C 0.675 176.911 176.117 0.199 0.000 1.060 348 I CA 0.543 61.943 61.300 0.166 0.000 1.309 348 I CB 0.339 38.426 38.000 0.144 0.000 1.415 348 I HN 0.733 nan 8.210 nan 0.000 0.492 349 T N 4.249 118.944 114.554 0.234 0.000 2.779 349 T HA 0.724 5.076 4.350 0.002 0.000 0.280 349 T C -0.444 174.425 174.700 0.282 0.000 0.987 349 T CA -0.694 61.578 62.100 0.287 0.000 0.966 349 T CB 1.827 70.910 68.868 0.358 0.000 0.933 349 T HN 0.152 nan 8.240 nan 0.000 0.442 350 V N 3.646 123.707 119.914 0.245 0.000 2.487 350 V HA 0.550 4.671 4.120 0.002 0.000 0.298 350 V C -0.328 175.796 176.094 0.051 0.000 1.028 350 V CA -0.870 61.519 62.300 0.149 0.000 0.860 350 V CB 1.893 33.843 31.823 0.212 0.000 0.991 350 V HN 0.904 nan 8.190 nan 0.000 0.427 351 V N 3.528 123.352 119.914 -0.149 0.000 2.417 351 V HA 0.872 4.993 4.120 0.002 0.000 0.291 351 V C 0.581 176.497 176.094 -0.297 0.000 1.024 351 V CA -0.177 61.918 62.300 -0.342 0.000 0.861 351 V CB 1.633 33.050 31.823 -0.677 0.000 0.985 351 V HN 1.002 nan 8.190 nan 0.000 0.436 352 G N 2.153 110.787 108.800 -0.277 0.000 2.617 352 G HA2 0.783 4.744 3.960 0.002 0.000 0.306 352 G HA3 0.783 4.744 3.960 0.002 0.000 0.306 352 G C -0.315 174.443 174.900 -0.237 0.000 1.360 352 G CA -0.318 44.672 45.100 -0.183 0.000 0.983 352 G HN 1.370 nan 8.290 nan 0.000 0.496 353 G N -0.612 108.077 108.800 -0.186 0.000 2.653 353 G HA2 0.453 4.414 3.960 0.002 0.000 0.656 353 G HA3 0.453 4.414 3.960 0.002 0.000 0.656 353 G C 0.841 175.637 174.900 -0.173 0.000 1.419 353 G CA 0.047 45.043 45.100 -0.173 0.000 0.862 353 G HN 1.529 nan 8.290 nan 0.000 0.639 354 G N 0.445 109.187 108.800 -0.096 0.000 2.586 354 G HA2 -0.195 3.766 3.960 0.002 0.000 0.218 354 G HA3 -0.195 3.766 3.960 0.002 0.000 0.218 354 G C 1.215 176.057 174.900 -0.098 0.000 1.216 354 G CA 1.969 47.026 45.100 -0.071 0.000 0.786 354 G HN 0.714 nan 8.290 nan 0.000 0.583 355 D N 0.255 120.610 120.400 -0.075 0.000 2.224 355 D HA -0.017 4.624 4.640 0.002 0.000 0.205 355 D C 2.886 178.976 176.300 -0.351 0.000 0.965 355 D CA 0.968 54.931 54.000 -0.063 0.000 0.852 355 D CB -0.043 40.839 40.800 0.136 0.000 0.947 355 D HN 0.278 nan 8.370 nan 0.000 0.494 356 S N 1.038 116.479 115.700 -0.431 0.000 2.368 356 S HA -0.130 4.342 4.470 0.002 0.000 0.225 356 S C 2.206 176.433 174.600 -0.621 0.000 1.030 356 S CA 1.071 58.840 58.200 -0.718 0.000 0.999 356 S CB -0.154 62.488 63.200 -0.930 0.000 0.844 356 S HN 0.342 nan 8.310 nan 0.000 0.459 357 A N 1.784 124.343 122.820 -0.435 0.000 1.902 357 A HA 0.111 4.433 4.320 0.002 0.000 0.217 357 A C 2.388 179.813 177.584 -0.265 0.000 1.181 357 A CA 1.705 53.542 52.037 -0.332 0.000 0.623 357 A CB -1.153 17.703 19.000 -0.240 0.000 0.818 357 A HN 0.522 nan 8.150 nan 0.000 0.443 358 A N -0.124 122.560 122.820 -0.226 0.000 1.902 358 A HA 0.139 4.460 4.320 0.002 0.000 0.217 358 A C 2.505 179.941 177.584 -0.246 0.000 1.181 358 A CA 2.152 54.104 52.037 -0.142 0.000 0.623 358 A CB -1.013 17.992 19.000 0.009 0.000 0.818 358 A HN 1.054 nan 8.150 nan 0.000 0.443 359 A N 0.010 122.523 122.820 -0.511 0.000 1.877 359 A HA -0.043 4.279 4.320 0.002 0.000 0.216 359 A C 2.376 179.676 177.584 -0.473 0.000 1.186 359 A CA 2.434 54.044 52.037 -0.712 0.000 0.620 359 A CB -1.355 17.137 19.000 -0.847 0.000 0.822 359 A HN 1.211 nan 8.150 nan 0.000 0.443 360 V N -1.392 118.393 119.914 -0.216 0.000 2.407 360 V HA -0.228 3.894 4.120 0.002 0.000 0.248 360 V C 1.898 177.986 176.094 -0.010 0.000 1.055 360 V CA 2.337 64.666 62.300 0.049 0.000 1.049 360 V CB -1.139 30.713 31.823 0.048 0.000 0.662 360 V HN 0.454 nan 8.190 nan 0.000 0.455 361 N N 1.394 120.024 118.700 -0.117 0.000 2.058 361 N HA -0.197 4.544 4.740 0.002 0.000 0.191 361 N C 1.872 177.311 175.510 -0.118 0.000 1.037 361 N CA 2.275 55.274 53.050 -0.084 0.000 0.848 361 N CB -0.523 37.909 38.487 -0.091 0.000 1.021 361 N HN 0.682 nan 8.380 nan 0.000 0.422 362 K N 0.051 120.292 120.400 -0.265 0.000 2.160 362 K HA -0.120 4.201 4.320 0.002 0.000 0.206 362 K C 0.740 177.185 176.600 -0.259 0.000 1.047 362 K CA 1.237 57.331 56.287 -0.323 0.000 0.930 362 K CB -0.102 32.120 32.500 -0.464 0.000 0.720 362 K HN 0.079 nan 8.250 nan 0.000 0.450 363 F N -0.206 119.805 119.950 0.102 0.000 2.727 363 F HA 0.311 4.839 4.527 0.002 0.000 0.302 363 F C 1.321 177.169 175.800 0.081 0.000 1.097 363 F CA 0.121 58.180 58.000 0.098 0.000 1.330 363 F CB 0.279 39.352 39.000 0.121 0.000 1.084 363 F HN 0.194 nan 8.300 nan 0.000 0.578 364 G N 0.964 109.863 108.800 0.165 0.000 2.176 364 G HA2 -0.293 3.669 3.960 0.002 0.000 0.252 364 G HA3 -0.293 3.669 3.960 0.002 0.000 0.252 364 G C 0.684 175.666 174.900 0.136 0.000 1.024 364 G CA 0.450 45.622 45.100 0.120 0.000 0.755 364 G HN 0.461 nan 8.290 nan 0.000 0.507 365 L N 0.452 121.795 121.223 0.200 0.000 2.640 365 L HA 0.160 4.502 4.340 0.002 0.000 0.230 365 L C 2.565 179.589 176.870 0.258 0.000 1.123 365 L CA 0.520 55.496 54.840 0.227 0.000 0.900 365 L CB -0.089 42.201 42.059 0.386 0.000 1.146 365 L HN 0.441 nan 8.230 nan 0.000 0.484 366 E N 0.455 120.764 120.200 0.182 0.000 2.136 366 E HA -0.301 4.050 4.350 0.002 0.000 0.202 366 E C 0.397 177.079 176.600 0.137 0.000 1.019 366 E CA 1.831 58.317 56.400 0.143 0.000 0.819 366 E CB -0.415 29.312 29.700 0.044 0.000 0.739 366 E HN 0.477 nan 8.360 nan 0.000 0.458 367 D N 0.354 120.801 120.400 0.078 0.000 2.325 367 D HA 0.046 4.688 4.640 0.002 0.000 0.225 367 D C 0.804 177.103 176.300 -0.000 0.000 1.096 367 D CA 0.074 54.096 54.000 0.036 0.000 0.844 367 D CB 0.305 41.112 40.800 0.012 0.000 0.925 367 D HN 0.101 nan 8.370 nan 0.000 0.513 368 K N 0.017 120.394 120.400 -0.038 0.000 2.374 368 K HA 0.132 4.453 4.320 0.002 0.000 0.196 368 K C 0.323 176.650 176.600 -0.455 0.000 1.023 368 K CA 0.006 56.138 56.287 -0.258 0.000 1.103 368 K CB 0.390 32.664 32.500 -0.376 0.000 0.848 368 K HN 0.085 nan 8.250 nan 0.000 0.528 369 F N -0.173 119.781 119.950 0.007 0.000 2.523 369 F HA 0.209 4.737 4.527 0.002 0.000 0.329 369 F C 1.773 177.551 175.800 -0.038 0.000 1.061 369 F CA -0.694 57.309 58.000 0.004 0.000 0.967 369 F CB 1.468 40.473 39.000 0.007 0.000 1.218 369 F HN -0.263 nan 8.300 nan 0.000 0.480 370 S N -0.844 114.949 115.700 0.155 0.000 2.382 370 S HA -0.159 4.312 4.470 0.002 0.000 0.228 370 S C -0.115 174.344 174.600 -0.235 0.000 1.027 370 S CA 1.403 59.619 58.200 0.026 0.000 0.991 370 S CB -0.402 62.895 63.200 0.161 0.000 0.823 370 S HN 0.667 nan 8.310 nan 0.000 0.469 371 H N -0.970 117.863 119.070 -0.395 0.000 3.086 371 H HA 0.549 5.106 4.556 0.002 0.000 0.353 371 H C -1.793 173.356 175.328 -0.297 0.000 1.134 371 H CA -0.553 55.145 56.048 -0.583 0.000 1.248 371 H CB 1.160 30.126 29.762 -1.327 0.000 1.878 371 H HN -0.101 nan 8.280 nan 0.000 0.527 372 V N 3.753 123.239 119.914 -0.713 0.000 2.540 372 V HA 0.617 4.738 4.120 0.002 0.000 0.302 372 V C -0.320 175.384 176.094 -0.650 0.000 1.035 372 V CA -0.486 61.490 62.300 -0.540 0.000 0.873 372 V CB 1.479 33.098 31.823 -0.341 0.000 0.992 372 V HN 0.786 nan 8.190 nan 0.000 0.428 373 S N 1.975 117.433 115.700 -0.404 0.000 2.569 373 S HA 0.550 5.021 4.470 0.002 0.000 0.280 373 S C 0.701 175.220 174.600 -0.134 0.000 1.111 373 S CA 0.227 58.292 58.200 -0.225 0.000 0.887 373 S CB 2.223 65.389 63.200 -0.057 0.000 1.095 373 S HN 0.953 nan 8.310 nan 0.000 0.476 374 T N 0.216 114.738 114.554 -0.053 0.000 3.014 374 T HA 0.252 4.604 4.350 0.002 0.000 0.250 374 T C 1.250 175.954 174.700 0.007 0.000 1.060 374 T CA 0.517 62.590 62.100 -0.045 0.000 1.040 374 T CB -0.415 68.435 68.868 -0.029 0.000 0.971 374 T HN 0.810 nan 8.240 nan 0.000 0.497 375 G N 1.058 109.912 108.800 0.090 0.000 2.843 375 G HA2 0.417 4.378 3.960 0.002 0.000 0.275 375 G HA3 0.417 4.378 3.960 0.002 0.000 0.275 375 G C 1.032 175.938 174.900 0.010 0.000 0.709 375 G CA -0.105 45.044 45.100 0.080 0.000 2.089 375 G HN 0.465 nan 8.290 nan 0.000 0.571 376 G N 1.651 110.426 108.800 -0.041 0.000 2.434 376 G HA2 -0.049 3.912 3.960 0.002 0.000 0.214 376 G HA3 -0.049 3.912 3.960 0.002 0.000 0.214 376 G C 1.757 176.591 174.900 -0.110 0.000 1.202 376 G CA 1.069 46.129 45.100 -0.067 0.000 0.788 376 G HN 0.621 nan 8.290 nan 0.000 0.539 377 G N 0.953 109.645 108.800 -0.181 0.000 2.402 377 G HA2 0.083 4.044 3.960 0.002 0.000 0.216 377 G HA3 0.083 4.044 3.960 0.002 0.000 0.216 377 G C 2.063 176.620 174.900 -0.571 0.000 1.162 377 G CA 1.561 46.478 45.100 -0.305 0.000 0.777 377 G HN 0.667 nan 8.290 nan 0.000 0.539 378 A N 1.357 123.683 122.820 -0.823 0.000 1.902 378 A HA -0.055 4.266 4.320 0.002 0.000 0.217 378 A C 2.764 180.203 177.584 -0.243 0.000 1.181 378 A CA 2.693 54.296 52.037 -0.723 0.000 0.623 378 A CB -0.770 17.744 19.000 -0.810 0.000 0.818 378 A HN 0.742 nan 8.150 nan 0.000 0.443 379 S N -0.155 115.515 115.700 -0.050 0.000 2.383 379 S HA -0.045 4.426 4.470 0.002 0.000 0.227 379 S C 1.930 176.632 174.600 0.170 0.000 1.026 379 S CA 1.264 59.590 58.200 0.211 0.000 0.981 379 S CB -0.701 62.647 63.200 0.247 0.000 0.818 379 S HN 0.433 nan 8.310 nan 0.000 0.472 380 L N 1.205 122.466 121.223 0.063 0.000 2.017 380 L HA -0.088 4.253 4.340 0.002 0.000 0.208 380 L C 3.063 179.984 176.870 0.085 0.000 1.073 380 L CA 1.819 56.702 54.840 0.071 0.000 0.745 380 L CB -0.583 41.491 42.059 0.025 0.000 0.894 380 L HN 0.423 nan 8.230 nan 0.000 0.432 381 E N -0.597 119.629 120.200 0.043 0.000 2.110 381 E HA -0.252 4.099 4.350 0.002 0.000 0.193 381 E C 2.024 178.686 176.600 0.104 0.000 0.988 381 E CA 1.172 57.604 56.400 0.054 0.000 0.804 381 E CB -0.106 29.611 29.700 0.029 0.000 0.745 381 E HN 0.336 nan 8.360 nan 0.000 0.458 382 F N 1.552 121.517 119.950 0.024 0.000 2.069 382 F HA -0.225 4.303 4.527 0.002 0.000 0.298 382 F C 1.983 177.797 175.800 0.024 0.000 1.113 382 F CA 1.367 59.405 58.000 0.065 0.000 1.214 382 F CB -0.197 38.906 39.000 0.172 0.000 0.978 382 F HN -0.067 nan 8.300 nan 0.000 0.474 383 L N 0.070 121.486 121.223 0.321 0.000 2.263 383 L HA -0.259 4.083 4.340 0.002 0.000 0.216 383 L C 2.057 178.944 176.870 0.029 0.000 1.111 383 L CA 1.518 56.470 54.840 0.188 0.000 0.773 383 L CB -0.855 41.337 42.059 0.222 0.000 0.906 383 L HN 0.274 nan 8.230 nan 0.000 0.439 384 E N -0.343 119.856 120.200 -0.001 0.000 2.409 384 E HA -0.102 4.249 4.350 0.002 0.000 0.198 384 E C 1.759 178.287 176.600 -0.120 0.000 1.024 384 E CA 0.595 56.971 56.400 -0.040 0.000 0.861 384 E CB -0.023 29.666 29.700 -0.018 0.000 0.788 384 E HN 0.626 nan 8.360 nan 0.000 0.521 385 G N 0.973 109.632 108.800 -0.236 0.000 2.308 385 G HA2 -0.272 3.689 3.960 0.002 0.000 0.221 385 G HA3 -0.272 3.689 3.960 0.002 0.000 0.221 385 G C 0.120 174.885 174.900 -0.224 0.000 1.032 385 G CA 0.106 45.012 45.100 -0.323 0.000 0.623 385 G HN 0.155 nan 8.290 nan 0.000 0.506 386 K N 1.475 121.784 120.400 -0.151 0.000 2.237 386 K HA 0.564 4.885 4.320 0.002 0.000 0.270 386 K C 0.252 176.773 176.600 -0.132 0.000 1.015 386 K CA -0.265 55.964 56.287 -0.096 0.000 0.949 386 K CB 1.073 33.541 32.500 -0.053 0.000 0.976 386 K HN 0.436 nan 8.250 nan 0.000 0.472 387 E N 2.203 122.357 120.200 -0.078 0.000 2.324 387 E HA 0.045 4.396 4.350 0.002 0.000 0.271 387 E C -0.712 175.871 176.600 -0.027 0.000 1.028 387 E CA -0.214 56.147 56.400 -0.065 0.000 0.890 387 E CB 0.343 30.035 29.700 -0.013 0.000 1.004 387 E HN 0.331 nan 8.360 nan 0.000 0.431 388 L N 7.451 128.675 121.223 0.001 0.000 2.426 388 L HA 0.128 4.469 4.340 0.002 0.000 0.271 388 L C -1.182 175.713 176.870 0.041 0.000 1.169 388 L CA -1.383 53.483 54.840 0.042 0.000 0.836 388 L CB 0.487 42.609 42.059 0.104 0.000 1.112 388 L HN 0.649 nan 8.230 nan 0.000 0.465 389 P HA -0.181 nan 4.420 nan 0.000 0.216 389 P C 1.197 178.512 177.300 0.025 0.000 1.153 389 P CA 1.638 64.745 63.100 0.012 0.000 0.858 389 P CB 0.126 31.818 31.700 -0.013 0.000 0.789 390 G N -1.160 107.657 108.800 0.029 0.000 2.744 390 G HA2 -0.032 3.929 3.960 0.002 0.000 0.211 390 G HA3 -0.032 3.929 3.960 0.002 0.000 0.211 390 G C 1.507 176.463 174.900 0.093 0.000 1.143 390 G CA 0.055 45.186 45.100 0.051 0.000 0.788 390 G HN 0.273 nan 8.290 nan 0.000 0.534 391 I N 0.027 120.660 120.570 0.105 0.000 3.039 391 I HA 0.127 4.299 4.170 0.002 0.000 0.270 391 I C 2.975 179.150 176.117 0.095 0.000 1.150 391 I CA 0.582 61.964 61.300 0.137 0.000 1.448 391 I CB 0.119 38.241 38.000 0.203 0.000 1.197 391 I HN 0.143 nan 8.210 nan 0.000 0.450 392 A N 1.124 123.985 122.820 0.068 0.000 1.940 392 A HA -0.224 4.097 4.320 0.002 0.000 0.219 392 A C 2.401 180.008 177.584 0.039 0.000 1.176 392 A CA 2.179 54.243 52.037 0.044 0.000 0.631 392 A CB -0.817 18.199 19.000 0.027 0.000 0.814 392 A HN 0.515 nan 8.150 nan 0.000 0.446 393 S N -0.897 114.828 115.700 0.043 0.000 2.500 393 S HA 0.056 4.527 4.470 0.002 0.000 0.239 393 S C 0.871 175.501 174.600 0.049 0.000 0.989 393 S CA 0.486 58.708 58.200 0.035 0.000 0.951 393 S CB -0.566 62.655 63.200 0.036 0.000 0.759 393 S HN 0.508 nan 8.310 nan 0.000 0.523 394 M N 2.138 121.778 119.600 0.067 0.000 2.274 394 M HA 0.349 4.830 4.480 0.002 0.000 0.344 394 M C 0.213 176.545 176.300 0.053 0.000 1.161 394 M CA -0.656 54.688 55.300 0.074 0.000 1.126 394 M CB 0.640 33.291 32.600 0.086 0.000 1.522 394 M HN -0.006 nan 8.290 nan 0.000 0.461 395 R N 2.192 122.722 120.500 0.050 0.000 2.537 395 R HA 0.309 4.650 4.340 0.002 0.000 0.280 395 R C -0.511 175.809 176.300 0.034 0.000 1.058 395 R CA 0.064 56.185 56.100 0.036 0.000 1.057 395 R CB -0.404 29.917 30.300 0.035 0.000 0.973 395 R HN 0.633 nan 8.270 nan 0.000 0.438 396 I N 1.884 122.470 120.570 0.026 0.000 2.638 396 I HA 0.094 4.265 4.170 0.002 0.000 0.286 396 I C 1.123 177.253 176.117 0.021 0.000 1.088 396 I CA -0.075 61.239 61.300 0.023 0.000 1.397 396 I CB 0.488 38.497 38.000 0.015 0.000 1.414 396 I HN 0.177 nan 8.210 nan 0.000 0.566 397 K N 6.092 126.504 120.400 0.020 0.000 2.312 397 K HA 0.320 4.641 4.320 0.002 0.000 0.287 397 K C -0.613 175.995 176.600 0.013 0.000 1.062 397 K CA -0.208 56.090 56.287 0.019 0.000 0.934 397 K CB 0.663 33.175 32.500 0.020 0.000 1.027 397 K HN 0.540 nan 8.250 nan 0.000 0.478 398 K N 1.553 121.960 120.400 0.012 0.000 2.082 398 K HA 0.806 5.127 4.320 0.002 0.000 0.242 398 K C -1.199 175.406 176.600 0.009 0.000 1.070 398 K CA -1.164 55.129 56.287 0.009 0.000 0.892 398 K CB 1.766 34.270 32.500 0.008 0.000 1.417 398 K HN 0.624 nan 8.250 nan 0.000 0.541 399 A N 0.000 122.824 122.820 0.007 0.000 2.254 399 A HA 0.000 4.321 4.320 0.002 0.000 0.244 399 A CA 0.000 52.041 52.037 0.007 0.000 0.836 399 A CB 0.000 19.004 19.000 0.006 0.000 0.831 399 A HN 0.000 nan 8.150 nan 0.000 0.486