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 3ggo_1_D DATA FIRST_RESID 27 DATA SEQUENCE SLSMQNVLIV GVGFMGGSFA KSLRRSGFKG KIYGYDINPE SISKAVDLGI DATA SEQUENCE IDEGTTSIAK VEDFSPDFVM LSSPVRTFRE IAKKLSYILS EDATVTDQGS DATA SEQUENCE VKGKLVYDLE NILGKRFVGG HPIAGTEKSG VEYSLDNLYE GKKVILTPTK DATA SEQUENCE KTDKKRLKLV KRVWEDVGGV VEYMSPELHD YVFGVVSHLP HAVAFALVDT DATA SEQUENCE LIHMSTPEVD LFKYPGGGFK DFTRIAKSDP IMWRDIFLEN KENVMKAIEG DATA SEQUENCE FEKSLNHLKE LIVREAEEEL VEYLKEVKIK RM 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.606 174.600 0.010 0.000 1.055 27 S CA 0.000 58.203 58.200 0.005 0.000 1.107 27 S CB 0.000 63.202 63.200 0.003 0.000 0.593 28 L N 3.890 125.121 121.223 0.014 0.000 2.400 28 L HA 0.234 4.595 4.340 0.036 0.000 0.262 28 L C 1.757 178.652 176.870 0.041 0.000 1.309 28 L CA 0.365 55.224 54.840 0.032 0.000 1.186 28 L CB -0.852 41.231 42.059 0.040 0.000 1.375 28 L HN 0.415 nan 8.230 nan 0.000 0.433 29 S N 2.639 118.356 115.700 0.030 0.000 2.406 29 S HA -0.274 4.218 4.470 0.036 0.000 0.242 29 S C 0.893 175.526 174.600 0.054 0.000 1.079 29 S CA 1.670 59.890 58.200 0.034 0.000 1.133 29 S CB -0.470 62.743 63.200 0.023 0.000 1.005 29 S HN 0.628 nan 8.310 nan 0.000 0.443 30 M N -0.559 119.078 119.600 0.063 0.000 2.318 30 M HA 0.538 5.040 4.480 0.036 0.000 0.347 30 M C 0.388 176.819 176.300 0.217 0.000 1.175 30 M CA -0.562 54.798 55.300 0.101 0.000 1.075 30 M CB 1.816 34.425 32.600 0.015 0.000 1.614 30 M HN 0.148 nan 8.290 nan 0.000 0.456 31 Q N 1.186 121.123 119.800 0.228 0.000 2.237 31 Q HA 0.240 4.601 4.340 0.036 0.000 0.254 31 Q C -0.709 175.450 176.000 0.266 0.000 0.771 31 Q CA 0.206 56.154 55.803 0.243 0.000 0.958 31 Q CB 1.106 29.893 28.738 0.083 0.000 1.202 31 Q HN 0.892 nan 8.270 nan 0.000 0.492 32 N N 0.641 119.493 118.700 0.254 0.000 2.706 32 N HA 0.268 5.029 4.740 0.036 0.000 0.240 32 N C -1.181 174.512 175.510 0.306 0.000 1.039 32 N CA 0.009 53.227 53.050 0.280 0.000 0.888 32 N CB 1.921 40.589 38.487 0.301 0.000 1.128 32 N HN -0.149 nan 8.380 nan 0.000 0.512 33 V N 1.976 122.059 119.914 0.282 0.000 2.567 33 V HA 0.423 4.565 4.120 0.036 0.000 0.289 33 V C -0.338 175.911 176.094 0.259 0.000 1.049 33 V CA -0.713 61.736 62.300 0.249 0.000 0.969 33 V CB 1.541 33.446 31.823 0.137 0.000 0.995 33 V HN 0.391 nan 8.190 nan 0.000 0.471 34 L N 6.224 127.597 121.223 0.251 0.000 2.372 34 L HA 0.650 5.012 4.340 0.036 0.000 0.274 34 L C -0.746 176.235 176.870 0.186 0.000 0.988 34 L CA -0.314 54.666 54.840 0.234 0.000 0.833 34 L CB 1.425 43.620 42.059 0.227 0.000 1.236 34 L HN 0.648 nan 8.230 nan 0.000 0.410 35 I N 6.213 126.894 120.570 0.185 0.000 2.304 35 I HA 0.529 4.721 4.170 0.036 0.000 0.291 35 I C -1.130 175.081 176.117 0.156 0.000 1.018 35 I CA -0.073 61.323 61.300 0.160 0.000 1.260 35 I CB 1.343 39.450 38.000 0.178 0.000 1.390 35 I HN 0.333 nan 8.210 nan 0.000 0.475 36 V N 7.804 127.789 119.914 0.120 0.000 2.370 36 V HA 0.758 4.900 4.120 0.036 0.000 0.279 36 V C 0.611 176.754 176.094 0.081 0.000 1.029 36 V CA 0.008 62.394 62.300 0.142 0.000 0.870 36 V CB 0.500 32.404 31.823 0.134 0.000 0.984 36 V HN 1.166 nan 8.190 nan 0.000 0.451 37 G N 3.696 112.521 108.800 0.043 0.000 2.858 37 G HA2 -0.123 3.859 3.960 0.036 0.000 0.266 37 G HA3 -0.123 3.859 3.960 0.036 0.000 0.266 37 G C -0.417 174.522 174.900 0.065 0.000 1.023 37 G CA -0.079 45.045 45.100 0.040 0.000 1.172 37 G HN 1.047 nan 8.290 nan 0.000 0.523 38 V N 3.606 123.548 119.914 0.048 0.000 2.525 38 V HA 0.631 4.773 4.120 0.036 0.000 0.326 38 V C 1.320 177.465 176.094 0.086 0.000 1.477 38 V CA 1.137 63.480 62.300 0.072 0.000 1.579 38 V CB -0.336 31.525 31.823 0.063 0.000 1.489 38 V HN 1.247 nan 8.190 nan 0.000 0.541 39 G N 0.420 109.286 108.800 0.110 0.000 2.849 39 G HA2 0.211 4.192 3.960 0.036 0.000 0.174 39 G HA3 0.211 4.192 3.960 0.036 0.000 0.174 39 G C 0.391 175.416 174.900 0.209 0.000 1.370 39 G CA -0.079 45.113 45.100 0.153 0.000 1.040 39 G HN 0.332 nan 8.290 nan 0.000 0.582 40 F N 0.245 120.251 119.950 0.092 0.000 2.069 40 F HA -0.098 4.452 4.527 0.038 0.000 0.298 40 F C 2.650 178.524 175.800 0.123 0.000 1.113 40 F CA 2.032 60.093 58.000 0.103 0.000 1.214 40 F CB -0.032 39.008 39.000 0.068 0.000 0.978 40 F HN 0.023 nan 8.300 nan 0.000 0.474 41 M N 0.245 119.838 119.600 -0.012 0.000 2.123 41 M HA 0.022 4.524 4.480 0.036 0.000 0.263 41 M C 2.623 178.999 176.300 0.126 0.000 1.069 41 M CA 1.396 56.675 55.300 -0.035 0.000 1.133 41 M CB -2.269 30.418 32.600 0.146 0.000 1.356 41 M HN 0.307 nan 8.290 nan 0.000 0.415 42 G N 0.270 109.156 108.800 0.144 0.000 2.476 42 G HA2 -0.181 3.801 3.960 0.036 0.000 0.218 42 G HA3 -0.181 3.801 3.960 0.036 0.000 0.218 42 G C 1.577 176.582 174.900 0.175 0.000 1.164 42 G CA 1.236 46.441 45.100 0.175 0.000 0.768 42 G HN 0.547 nan 8.290 nan 0.000 0.560 43 G N 0.428 109.289 108.800 0.102 0.000 2.408 43 G HA2 -0.133 3.848 3.960 0.036 0.000 0.217 43 G HA3 -0.133 3.848 3.960 0.036 0.000 0.217 43 G C 2.205 177.124 174.900 0.032 0.000 1.150 43 G CA 1.855 46.996 45.100 0.068 0.000 0.776 43 G HN 0.729 nan 8.290 nan 0.000 0.542 44 S N -0.263 115.414 115.700 -0.038 0.000 2.414 44 S HA -0.004 4.488 4.470 0.036 0.000 0.227 44 S C 2.114 176.813 174.600 0.165 0.000 1.022 44 S CA 1.007 59.159 58.200 -0.079 0.000 0.958 44 S CB -0.408 62.544 63.200 -0.413 0.000 0.797 44 S HN 0.266 nan 8.310 nan 0.000 0.493 45 F N 3.043 123.123 119.950 0.217 0.000 2.069 45 F HA 0.051 4.599 4.527 0.036 0.000 0.298 45 F C 2.520 178.342 175.800 0.036 0.000 1.113 45 F CA 1.076 59.209 58.000 0.221 0.000 1.214 45 F CB -1.117 37.937 39.000 0.090 0.000 0.978 45 F HN 0.308 nan 8.300 nan 0.000 0.474 46 A N 0.474 123.275 122.820 -0.031 0.000 1.859 46 A HA -0.313 4.029 4.320 0.036 0.000 0.218 46 A C 2.310 179.789 177.584 -0.175 0.000 1.209 46 A CA 2.465 54.426 52.037 -0.126 0.000 0.639 46 A CB -1.048 17.961 19.000 0.015 0.000 0.835 46 A HN 0.484 nan 8.150 nan 0.000 0.450 47 K N -0.420 119.930 120.400 -0.084 0.000 2.063 47 K HA -0.102 4.240 4.320 0.036 0.000 0.208 47 K C 2.434 178.983 176.600 -0.085 0.000 1.048 47 K CA 1.543 57.791 56.287 -0.065 0.000 0.928 47 K CB -0.226 32.257 32.500 -0.029 0.000 0.713 47 K HN 0.475 nan 8.250 nan 0.000 0.442 48 S N 1.469 117.119 115.700 -0.083 0.000 2.383 48 S HA -0.135 4.356 4.470 0.036 0.000 0.229 48 S C 1.796 176.283 174.600 -0.189 0.000 1.030 48 S CA 0.905 59.068 58.200 -0.062 0.000 1.002 48 S CB -0.197 63.070 63.200 0.112 0.000 0.829 48 S HN 0.245 nan 8.310 nan 0.000 0.467 49 L N 0.997 121.981 121.223 -0.398 0.000 1.976 49 L HA -0.152 4.209 4.340 0.036 0.000 0.209 49 L C 2.715 179.491 176.870 -0.156 0.000 1.071 49 L CA 1.741 56.301 54.840 -0.465 0.000 0.746 49 L CB -0.323 41.285 42.059 -0.752 0.000 0.890 49 L HN 0.235 nan 8.230 nan 0.000 0.432 50 R N -0.166 120.287 120.500 -0.079 0.000 2.120 50 R HA -0.177 4.185 4.340 0.036 0.000 0.234 50 R C 2.404 178.688 176.300 -0.026 0.000 1.123 50 R CA 1.285 57.385 56.100 0.000 0.000 0.975 50 R CB -0.347 29.938 30.300 -0.024 0.000 0.866 50 R HN 0.163 nan 8.270 nan 0.000 0.446 51 R N 0.091 120.563 120.500 -0.046 0.000 2.092 51 R HA -0.064 4.298 4.340 0.036 0.000 0.231 51 R C 1.974 178.257 176.300 -0.029 0.000 1.119 51 R CA 1.694 57.774 56.100 -0.033 0.000 0.970 51 R CB -0.317 29.967 30.300 -0.027 0.000 0.864 51 R HN 0.477 nan 8.270 nan 0.000 0.440 52 S N -1.005 114.669 115.700 -0.043 0.000 2.507 52 S HA 0.003 4.495 4.470 0.036 0.000 0.235 52 S C 1.000 175.590 174.600 -0.016 0.000 0.988 52 S CA 0.782 58.960 58.200 -0.037 0.000 0.944 52 S CB 0.091 63.246 63.200 -0.075 0.000 0.762 52 S HN 0.497 nan 8.310 nan 0.000 0.526 53 G N 0.829 109.629 108.800 -0.001 0.000 2.683 53 G HA2 -0.121 3.860 3.960 0.036 0.000 0.234 53 G HA3 -0.121 3.860 3.960 0.036 0.000 0.234 53 G C -0.613 174.314 174.900 0.046 0.000 1.135 53 G CA -0.239 44.862 45.100 0.002 0.000 0.975 53 G HN 0.811 nan 8.290 nan 0.000 0.511 54 F N 1.003 120.880 119.950 -0.122 0.000 2.499 54 F HA 0.725 5.274 4.527 0.036 0.000 0.333 54 F C 0.249 175.976 175.800 -0.123 0.000 1.138 54 F CA -1.408 56.513 58.000 -0.133 0.000 0.945 54 F CB 1.649 40.540 39.000 -0.181 0.000 1.181 54 F HN -0.047 nan 8.300 nan 0.000 0.435 55 K N 4.835 124.825 120.400 -0.683 0.000 2.981 55 K HA 0.336 4.678 4.320 0.036 0.000 0.213 55 K C 0.248 176.359 176.600 -0.814 0.000 1.154 55 K CA -0.287 55.623 56.287 -0.628 0.000 1.111 55 K CB 0.210 32.522 32.500 -0.313 0.000 0.975 55 K HN 0.904 nan 8.250 nan 0.000 0.462 56 G N 0.948 108.765 108.800 -1.637 0.000 2.504 56 G HA2 0.172 4.154 3.960 0.036 0.000 0.288 56 G HA3 0.172 4.154 3.960 0.036 0.000 0.288 56 G C -0.516 174.044 174.900 -0.567 0.000 1.182 56 G CA -0.507 44.011 45.100 -0.971 0.000 0.894 56 G HN 0.193 nan 8.290 nan 0.000 0.521 57 K N -0.764 119.483 120.400 -0.255 0.000 2.276 57 K HA 0.288 4.630 4.320 0.036 0.000 0.259 57 K C -0.455 176.010 176.600 -0.226 0.000 1.001 57 K CA 0.370 56.474 56.287 -0.304 0.000 0.927 57 K CB 0.776 33.026 32.500 -0.415 0.000 0.969 57 K HN 0.242 nan 8.250 nan 0.000 0.490 58 I N 3.057 123.388 120.570 -0.398 0.000 2.468 58 I HA 0.185 4.376 4.170 0.036 0.000 0.284 58 I C -1.154 174.709 176.117 -0.425 0.000 1.038 58 I CA -0.708 60.454 61.300 -0.229 0.000 1.083 58 I CB 0.814 38.782 38.000 -0.054 0.000 1.223 58 I HN 0.449 nan 8.210 nan 0.000 0.443 59 Y N 3.625 123.853 120.300 -0.120 0.000 2.403 59 Y HA 0.710 5.281 4.550 0.036 0.000 0.323 59 Y C 0.889 176.740 175.900 -0.082 0.000 1.226 59 Y CA -0.779 57.145 58.100 -0.293 0.000 1.235 59 Y CB 1.757 39.790 38.460 -0.712 0.000 1.248 59 Y HN 0.469 nan 8.280 nan 0.000 0.489 60 G N 1.004 109.882 108.800 0.131 0.000 2.544 60 G HA2 0.409 4.391 3.960 0.036 0.000 0.313 60 G HA3 0.409 4.391 3.960 0.036 0.000 0.313 60 G C -2.348 172.740 174.900 0.313 0.000 1.316 60 G CA -0.512 44.700 45.100 0.185 0.000 0.944 60 G HN 0.505 nan 8.290 nan 0.000 0.489 61 Y N 2.444 122.849 120.300 0.174 0.000 2.335 61 Y HA 0.650 5.222 4.550 0.037 0.000 0.338 61 Y C -0.869 175.096 175.900 0.109 0.000 0.977 61 Y CA -1.182 57.011 58.100 0.156 0.000 1.114 61 Y CB 1.913 40.461 38.460 0.146 0.000 1.182 61 Y HN 0.442 nan 8.280 nan 0.000 0.463 62 D N 5.046 125.131 120.400 -0.524 0.000 2.753 62 D HA 0.185 4.846 4.640 0.036 0.000 0.224 62 D C 0.632 176.619 176.300 -0.522 0.000 1.213 62 D CA -0.394 53.296 54.000 -0.517 0.000 0.833 62 D CB 1.800 42.500 40.800 -0.167 0.000 1.607 62 D HN 0.717 nan 8.370 nan 0.000 0.463 63 I N 0.162 120.497 120.570 -0.392 0.000 2.830 63 I HA 0.090 4.281 4.170 0.036 0.000 0.263 63 I C 0.669 176.742 176.117 -0.073 0.000 1.230 63 I CA 0.322 61.522 61.300 -0.168 0.000 1.480 63 I CB -0.240 37.709 38.000 -0.084 0.000 1.095 63 I HN 0.006 nan 8.210 nan 0.000 0.455 64 N N 2.091 120.748 118.700 -0.072 0.000 2.469 64 N HA 0.291 5.053 4.740 0.036 0.000 0.253 64 N C -1.745 173.759 175.510 -0.010 0.000 0.970 64 N CA -2.835 50.201 53.050 -0.024 0.000 0.940 64 N CB 1.345 39.825 38.487 -0.011 0.000 1.128 64 N HN -0.156 nan 8.380 nan 0.000 0.503 65 P HA -0.162 nan 4.420 nan 0.000 0.219 65 P C 0.774 178.090 177.300 0.027 0.000 1.146 65 P CA 0.977 64.091 63.100 0.024 0.000 0.808 65 P CB 0.522 32.240 31.700 0.029 0.000 0.779 66 E N 0.504 120.718 120.200 0.023 0.000 2.077 66 E HA -0.128 4.244 4.350 0.036 0.000 0.193 66 E C 2.073 178.692 176.600 0.032 0.000 0.989 66 E CA 1.691 58.108 56.400 0.028 0.000 0.800 66 E CB -0.808 28.909 29.700 0.028 0.000 0.746 66 E HN 0.046 nan 8.360 nan 0.000 0.452 67 S N 0.992 116.709 115.700 0.029 0.000 2.348 67 S HA -0.123 4.369 4.470 0.036 0.000 0.221 67 S C 1.927 176.549 174.600 0.037 0.000 1.033 67 S CA 1.149 59.370 58.200 0.035 0.000 1.010 67 S CB -0.552 62.661 63.200 0.023 0.000 0.891 67 S HN 0.560 nan 8.310 nan 0.000 0.442 68 I N 1.125 121.714 120.570 0.032 0.000 2.335 68 I HA -0.130 4.062 4.170 0.036 0.000 0.251 68 I C 2.053 178.197 176.117 0.045 0.000 1.129 68 I CA 1.899 63.227 61.300 0.046 0.000 1.402 68 I CB -0.820 37.216 38.000 0.061 0.000 1.069 68 I HN 0.311 nan 8.210 nan 0.000 0.424 69 S N 0.507 116.231 115.700 0.039 0.000 2.458 69 S HA -0.037 4.454 4.470 0.036 0.000 0.223 69 S C 1.878 176.496 174.600 0.029 0.000 1.019 69 S CA 0.566 58.786 58.200 0.035 0.000 0.937 69 S CB -0.009 63.211 63.200 0.033 0.000 0.788 69 S HN 0.540 nan 8.310 nan 0.000 0.511 70 K N 1.321 121.740 120.400 0.031 0.000 2.062 70 K HA 0.185 4.527 4.320 0.036 0.000 0.205 70 K C 2.382 178.998 176.600 0.027 0.000 1.051 70 K CA 1.141 57.445 56.287 0.028 0.000 0.941 70 K CB -0.389 32.133 32.500 0.036 0.000 0.719 70 K HN 0.355 nan 8.250 nan 0.000 0.440 71 A N 1.029 123.869 122.820 0.034 0.000 1.908 71 A HA -0.157 4.185 4.320 0.036 0.000 0.218 71 A C 2.344 179.938 177.584 0.017 0.000 1.181 71 A CA 1.776 53.831 52.037 0.030 0.000 0.627 71 A CB -0.878 18.145 19.000 0.039 0.000 0.818 71 A HN 0.177 nan 8.150 nan 0.000 0.445 72 V N 0.331 120.256 119.914 0.018 0.000 2.307 72 V HA -0.215 3.927 4.120 0.036 0.000 0.245 72 V C 1.890 177.986 176.094 0.003 0.000 1.045 72 V CA 2.927 65.232 62.300 0.009 0.000 1.024 72 V CB -0.702 31.133 31.823 0.019 0.000 0.651 72 V HN 0.551 nan 8.190 nan 0.000 0.449 73 D N -0.049 120.356 120.400 0.008 0.000 2.218 73 D HA -0.056 4.605 4.640 0.036 0.000 0.204 73 D C 1.818 178.117 176.300 -0.002 0.000 0.976 73 D CA 1.205 55.207 54.000 0.003 0.000 0.853 73 D CB -0.180 40.624 40.800 0.006 0.000 0.939 73 D HN 0.451 nan 8.370 nan 0.000 0.481 74 L N -0.779 120.444 121.223 -0.000 0.000 2.591 74 L HA 0.187 4.549 4.340 0.036 0.000 0.228 74 L C 1.224 178.089 176.870 -0.009 0.000 1.133 74 L CA 0.253 55.090 54.840 -0.004 0.000 0.880 74 L CB -0.151 41.909 42.059 0.002 0.000 1.033 74 L HN 0.111 nan 8.230 nan 0.000 0.450 75 G N 0.692 109.485 108.800 -0.013 0.000 2.198 75 G HA2 -0.299 3.682 3.960 0.036 0.000 0.260 75 G HA3 -0.299 3.682 3.960 0.036 0.000 0.260 75 G C 0.722 175.606 174.900 -0.025 0.000 1.025 75 G CA 0.586 45.672 45.100 -0.023 0.000 0.769 75 G HN 0.428 nan 8.290 nan 0.000 0.507 76 I N -0.313 120.248 120.570 -0.015 0.000 2.585 76 I HA 0.257 4.449 4.170 0.036 0.000 0.254 76 I C 1.578 177.683 176.117 -0.019 0.000 1.129 76 I CA 1.029 62.322 61.300 -0.011 0.000 1.455 76 I CB -0.047 37.959 38.000 0.009 0.000 1.111 76 I HN 0.497 nan 8.210 nan 0.000 0.433 77 I N -3.027 117.529 120.570 -0.022 0.000 2.785 77 I HA 0.491 4.683 4.170 0.036 0.000 0.302 77 I C -0.479 175.594 176.117 -0.074 0.000 1.069 77 I CA -0.893 60.380 61.300 -0.046 0.000 1.045 77 I CB 1.896 39.887 38.000 -0.015 0.000 1.236 77 I HN -0.206 nan 8.210 nan 0.000 0.429 78 D N 3.010 123.323 120.400 -0.145 0.000 1.905 78 D HA 0.068 4.730 4.640 0.036 0.000 0.296 78 D C 0.041 176.287 176.300 -0.090 0.000 1.073 78 D CA 0.230 54.134 54.000 -0.159 0.000 0.957 78 D CB -0.090 40.525 40.800 -0.309 0.000 1.165 78 D HN 0.655 nan 8.370 nan 0.000 0.422 79 E N -0.575 119.583 120.200 -0.070 0.000 2.422 79 E HA 0.449 4.820 4.350 0.036 0.000 0.260 79 E C 0.072 176.710 176.600 0.062 0.000 1.108 79 E CA 0.015 56.449 56.400 0.057 0.000 0.943 79 E CB 0.638 30.439 29.700 0.168 0.000 0.961 79 E HN 0.388 nan 8.360 nan 0.000 0.443 80 G N 0.064 108.950 108.800 0.144 0.000 2.718 80 G HA2 0.488 4.470 3.960 0.036 0.000 0.295 80 G HA3 0.488 4.470 3.960 0.036 0.000 0.295 80 G C -1.351 173.706 174.900 0.261 0.000 1.421 80 G CA -0.365 44.850 45.100 0.191 0.000 0.902 80 G HN 0.366 nan 8.290 nan 0.000 0.501 81 T N -1.650 113.093 114.554 0.315 0.000 2.896 81 T HA 0.587 4.958 4.350 0.036 0.000 0.297 81 T C 1.217 176.074 174.700 0.261 0.000 1.108 81 T CA 0.409 62.687 62.100 0.296 0.000 1.004 81 T CB 1.587 70.658 68.868 0.338 0.000 1.159 81 T HN 0.909 nan 8.240 nan 0.000 0.499 82 T N -0.096 114.576 114.554 0.196 0.000 3.060 82 T HA 0.293 4.665 4.350 0.036 0.000 0.249 82 T C 0.479 175.353 174.700 0.290 0.000 1.079 82 T CA -0.178 62.020 62.100 0.164 0.000 1.013 82 T CB 0.128 69.049 68.868 0.087 0.000 0.975 82 T HN 0.346 nan 8.240 nan 0.000 0.518 83 S N 1.330 117.192 115.700 0.269 0.000 2.474 83 S HA 0.482 4.973 4.470 0.036 0.000 0.321 83 S C 0.589 175.207 174.600 0.030 0.000 1.080 83 S CA -0.737 57.558 58.200 0.158 0.000 1.106 83 S CB 1.438 64.672 63.200 0.056 0.000 0.984 83 S HN 0.179 nan 8.310 nan 0.000 0.464 84 I N 3.933 124.429 120.570 -0.124 0.000 2.567 84 I HA -0.101 4.090 4.170 0.036 0.000 0.257 84 I C 2.058 177.997 176.117 -0.296 0.000 1.184 84 I CA 1.054 62.055 61.300 -0.498 0.000 1.451 84 I CB -0.645 37.050 38.000 -0.507 0.000 1.089 84 I HN 0.763 nan 8.210 nan 0.000 0.441 85 A N 0.196 122.910 122.820 -0.176 0.000 1.858 85 A HA -0.231 4.111 4.320 0.036 0.000 0.216 85 A C 2.414 179.863 177.584 -0.225 0.000 1.190 85 A CA 1.679 53.620 52.037 -0.159 0.000 0.617 85 A CB -0.735 18.203 19.000 -0.105 0.000 0.827 85 A HN 0.322 nan 8.150 nan 0.000 0.443 86 K N 0.022 120.281 120.400 -0.236 0.000 2.089 86 K HA -0.151 4.191 4.320 0.036 0.000 0.210 86 K C 1.928 178.081 176.600 -0.745 0.000 1.048 86 K CA 1.688 57.753 56.287 -0.370 0.000 0.926 86 K CB -0.734 31.615 32.500 -0.251 0.000 0.714 86 K HN 0.280 nan 8.250 nan 0.000 0.448 87 V N 1.463 120.972 119.914 -0.675 0.000 2.357 87 V HA -0.309 3.833 4.120 0.036 0.000 0.257 87 V C 2.438 178.153 176.094 -0.631 0.000 1.082 87 V CA 2.401 64.258 62.300 -0.739 0.000 1.078 87 V CB -0.548 31.114 31.823 -0.268 0.000 0.663 87 V HN 0.507 nan 8.190 nan 0.000 0.455 88 E N -0.082 119.871 120.200 -0.412 0.000 2.097 88 E HA -0.301 4.071 4.350 0.036 0.000 0.196 88 E C 1.810 178.251 176.600 -0.264 0.000 1.000 88 E CA 1.679 57.926 56.400 -0.256 0.000 0.804 88 E CB -0.160 29.429 29.700 -0.184 0.000 0.740 88 E HN 0.637 nan 8.360 nan 0.000 0.454 89 D N -0.472 119.699 120.400 -0.383 0.000 2.311 89 D HA -0.158 4.504 4.640 0.036 0.000 0.212 89 D C 1.441 177.620 176.300 -0.201 0.000 0.972 89 D CA 0.812 54.642 54.000 -0.284 0.000 0.887 89 D CB -0.250 40.376 40.800 -0.289 0.000 0.915 89 D HN 0.384 nan 8.370 nan 0.000 0.497 90 F N 0.403 120.167 119.950 -0.309 0.000 2.512 90 F HA -0.007 4.542 4.527 0.036 0.000 0.296 90 F C 1.163 176.837 175.800 -0.209 0.000 1.110 90 F CA -0.140 57.541 58.000 -0.533 0.000 1.446 90 F CB -0.018 38.455 39.000 -0.879 0.000 1.092 90 F HN -0.324 nan 8.300 nan 0.000 0.554 91 S N 1.005 116.721 115.700 0.027 0.000 3.405 91 S HA -0.137 4.355 4.470 0.036 0.000 0.373 91 S C -2.400 172.267 174.600 0.111 0.000 0.939 91 S CA -0.430 57.799 58.200 0.048 0.000 1.295 91 S CB -1.466 61.760 63.200 0.043 0.000 0.919 91 S HN 0.084 nan 8.310 nan 0.000 0.535 92 P HA 0.318 nan 4.420 nan 0.000 0.277 92 P C 0.528 177.903 177.300 0.125 0.000 1.240 92 P CA -0.414 62.794 63.100 0.180 0.000 0.798 92 P CB 0.554 32.376 31.700 0.204 0.000 0.979 93 D N -0.031 120.460 120.400 0.152 0.000 2.489 93 D HA 0.052 4.714 4.640 0.036 0.000 0.231 93 D C -0.472 175.913 176.300 0.142 0.000 1.114 93 D CA 0.252 54.326 54.000 0.122 0.000 0.842 93 D CB 0.240 41.116 40.800 0.127 0.000 1.133 93 D HN 0.303 nan 8.370 nan 0.000 0.506 94 F N 2.189 122.147 119.950 0.014 0.000 2.553 94 F HA 0.394 4.943 4.527 0.036 0.000 0.335 94 F C -1.473 174.309 175.800 -0.030 0.000 1.148 94 F CA -0.756 57.222 58.000 -0.036 0.000 0.963 94 F CB 1.706 40.660 39.000 -0.077 0.000 1.217 94 F HN -0.338 nan 8.300 nan 0.000 0.441 95 V N 7.116 126.787 119.914 -0.404 0.000 2.417 95 V HA 0.432 4.573 4.120 0.036 0.000 0.291 95 V C -0.340 175.507 176.094 -0.412 0.000 1.024 95 V CA -0.643 61.514 62.300 -0.239 0.000 0.861 95 V CB 1.571 33.299 31.823 -0.159 0.000 0.985 95 V HN 0.760 nan 8.190 nan 0.000 0.436 96 M N 6.476 125.948 119.600 -0.214 0.000 2.044 96 M HA 0.516 5.018 4.480 0.036 0.000 0.333 96 M C -1.041 175.133 176.300 -0.210 0.000 1.004 96 M CA -0.138 54.980 55.300 -0.303 0.000 0.954 96 M CB 0.869 33.237 32.600 -0.387 0.000 1.468 96 M HN 0.514 nan 8.290 nan 0.000 0.414 97 L N 4.747 125.802 121.223 -0.279 0.000 2.385 97 L HA 0.334 4.695 4.340 0.036 0.000 0.281 97 L C 0.074 176.839 176.870 -0.175 0.000 1.106 97 L CA -0.091 54.543 54.840 -0.342 0.000 0.856 97 L CB 0.302 41.877 42.059 -0.808 0.000 1.186 97 L HN 0.880 nan 8.230 nan 0.000 0.453 98 S N -0.302 115.393 115.700 -0.009 0.000 3.021 98 S HA 0.128 4.620 4.470 0.036 0.000 0.252 98 S C 0.327 175.029 174.600 0.170 0.000 0.996 98 S CA -0.718 57.558 58.200 0.126 0.000 1.084 98 S CB 0.408 63.676 63.200 0.114 0.000 1.021 98 S HN 0.674 nan 8.310 nan 0.000 0.566 99 S N 2.400 118.230 115.700 0.216 0.000 2.661 99 S HA 0.576 5.068 4.470 0.036 0.000 0.265 99 S C -2.800 171.973 174.600 0.288 0.000 1.225 99 S CA -1.283 57.048 58.200 0.218 0.000 0.986 99 S CB -0.536 62.772 63.200 0.180 0.000 1.008 99 S HN 0.167 nan 8.310 nan 0.000 0.565 100 P HA 0.172 nan 4.420 nan 0.000 0.271 100 P C 0.994 178.110 177.300 -0.308 0.000 1.216 100 P CA -0.414 62.638 63.100 -0.079 0.000 0.776 100 P CB 0.554 32.201 31.700 -0.088 0.000 0.881 101 V N 3.618 123.115 119.914 -0.696 0.000 2.317 101 V HA -0.303 3.839 4.120 0.036 0.000 0.251 101 V C 2.757 178.433 176.094 -0.697 0.000 1.065 101 V CA 1.908 63.444 62.300 -1.275 0.000 1.049 101 V CB -1.017 30.295 31.823 -0.851 0.000 0.651 101 V HN 0.672 nan 8.190 nan 0.000 0.450 102 R N 0.090 120.377 120.500 -0.355 0.000 2.190 102 R HA -0.275 4.087 4.340 0.036 0.000 0.255 102 R C 2.248 178.507 176.300 -0.068 0.000 1.143 102 R CA 2.358 58.357 56.100 -0.168 0.000 0.965 102 R CB -0.743 29.492 30.300 -0.108 0.000 0.889 102 R HN 0.764 nan 8.270 nan 0.000 0.448 103 T N -2.694 111.868 114.554 0.014 0.000 3.107 103 T HA 0.051 4.422 4.350 0.036 0.000 0.249 103 T C 1.463 176.313 174.700 0.250 0.000 1.096 103 T CA -0.057 62.121 62.100 0.131 0.000 1.012 103 T CB -0.078 68.874 68.868 0.140 0.000 0.977 103 T HN -0.037 nan 8.240 nan 0.000 0.527 104 F N 2.674 122.594 119.950 -0.050 0.000 2.084 104 F HA 0.214 4.763 4.527 0.038 0.000 0.296 104 F C 2.614 178.356 175.800 -0.098 0.000 1.111 104 F CA 0.415 58.371 58.000 -0.074 0.000 1.224 104 F CB -0.743 38.194 39.000 -0.106 0.000 0.991 104 F HN 0.156 nan 8.300 nan 0.000 0.471 105 R N 0.091 120.658 120.500 0.110 0.000 2.097 105 R HA -0.203 4.158 4.340 0.036 0.000 0.236 105 R C 2.026 178.322 176.300 -0.006 0.000 1.135 105 R CA 1.774 57.876 56.100 0.003 0.000 0.934 105 R CB -0.639 29.658 30.300 -0.005 0.000 0.846 105 R HN 0.111 nan 8.270 nan 0.000 0.431 106 E N 0.572 120.787 120.200 0.026 0.000 2.097 106 E HA -0.168 4.203 4.350 0.036 0.000 0.196 106 E C 1.942 178.558 176.600 0.026 0.000 1.000 106 E CA 1.064 57.482 56.400 0.030 0.000 0.804 106 E CB -0.239 29.489 29.700 0.048 0.000 0.740 106 E HN 0.221 nan 8.360 nan 0.000 0.454 107 I N 0.613 121.208 120.570 0.041 0.000 2.179 107 I HA -0.222 3.970 4.170 0.036 0.000 0.242 107 I C 2.247 178.332 176.117 -0.052 0.000 1.088 107 I CA 1.348 62.665 61.300 0.027 0.000 1.357 107 I CB -1.651 36.388 38.000 0.065 0.000 1.051 107 I HN 0.014 nan 8.210 nan 0.000 0.409 108 A N 0.946 123.714 122.820 -0.086 0.000 1.948 108 A HA -0.231 4.110 4.320 0.036 0.000 0.220 108 A C 2.336 179.814 177.584 -0.176 0.000 1.177 108 A CA 1.649 53.597 52.037 -0.150 0.000 0.636 108 A CB -0.475 18.413 19.000 -0.186 0.000 0.815 108 A HN 0.366 nan 8.150 nan 0.000 0.449 109 K N -0.474 119.844 120.400 -0.137 0.000 2.025 109 K HA -0.102 4.240 4.320 0.036 0.000 0.207 109 K C 2.001 178.466 176.600 -0.225 0.000 1.049 109 K CA 1.090 57.258 56.287 -0.197 0.000 0.933 109 K CB -0.261 32.211 32.500 -0.047 0.000 0.714 109 K HN 0.265 nan 8.250 nan 0.000 0.438 110 K N 1.076 121.459 120.400 -0.028 0.000 2.009 110 K HA -0.113 4.228 4.320 0.036 0.000 0.210 110 K C 2.203 178.783 176.600 -0.034 0.000 1.049 110 K CA 0.939 57.266 56.287 0.066 0.000 0.929 110 K CB -0.546 31.955 32.500 0.002 0.000 0.714 110 K HN 0.004 nan 8.250 nan 0.000 0.440 111 L N 1.694 122.847 121.223 -0.116 0.000 2.051 111 L HA -0.243 4.119 4.340 0.036 0.000 0.214 111 L C 2.558 179.321 176.870 -0.178 0.000 1.076 111 L CA 2.172 56.930 54.840 -0.136 0.000 0.758 111 L CB -1.543 40.437 42.059 -0.132 0.000 0.890 111 L HN 0.304 nan 8.230 nan 0.000 0.433 112 S N -1.701 113.811 115.700 -0.313 0.000 2.400 112 S HA -0.249 4.243 4.470 0.036 0.000 0.232 112 S C 2.038 176.438 174.600 -0.334 0.000 1.025 112 S CA 1.310 59.283 58.200 -0.379 0.000 0.993 112 S CB -0.958 61.929 63.200 -0.521 0.000 0.808 112 S HN 0.554 nan 8.310 nan 0.000 0.478 113 Y N 1.731 121.998 120.300 -0.055 0.000 2.457 113 Y HA 0.255 4.827 4.550 0.036 0.000 0.292 113 Y C 2.334 178.200 175.900 -0.057 0.000 1.125 113 Y CA 0.491 58.559 58.100 -0.052 0.000 1.254 113 Y CB -0.119 38.309 38.460 -0.054 0.000 1.012 113 Y HN 0.428 nan 8.280 nan 0.000 0.555 114 I N -2.945 117.656 120.570 0.052 0.000 4.288 114 I HA 0.225 4.417 4.170 0.036 0.000 0.331 114 I C -0.009 176.092 176.117 -0.026 0.000 1.322 114 I CA 0.229 61.530 61.300 0.002 0.000 1.149 114 I CB -0.315 37.665 38.000 -0.033 0.000 1.112 114 I HN -0.060 nan 8.210 nan 0.000 0.403 115 L N 2.360 123.560 121.223 -0.039 0.000 2.371 115 L HA 0.262 4.624 4.340 0.036 0.000 0.272 115 L C 0.986 177.842 176.870 -0.023 0.000 1.124 115 L CA -0.169 54.650 54.840 -0.035 0.000 0.816 115 L CB 1.350 43.379 42.059 -0.051 0.000 1.129 115 L HN 0.167 nan 8.230 nan 0.000 0.448 116 S N 1.188 116.882 115.700 -0.009 0.000 2.554 116 S HA -0.106 4.386 4.470 0.036 0.000 0.290 116 S C 1.122 175.716 174.600 -0.009 0.000 1.309 116 S CA -0.294 57.904 58.200 -0.003 0.000 1.047 116 S CB 0.725 63.931 63.200 0.010 0.000 0.828 116 S HN 0.684 nan 8.310 nan 0.000 0.509 117 E N 1.848 122.044 120.200 -0.007 0.000 2.267 117 E HA -0.114 4.258 4.350 0.036 0.000 0.197 117 E C 0.817 177.413 176.600 -0.007 0.000 0.998 117 E CA 1.543 57.937 56.400 -0.010 0.000 0.830 117 E CB -0.081 29.616 29.700 -0.005 0.000 0.751 117 E HN 0.661 nan 8.360 nan 0.000 0.491 118 D N -0.601 119.799 120.400 0.000 0.000 2.339 118 D HA 0.139 4.801 4.640 0.036 0.000 0.217 118 D C 0.044 176.348 176.300 0.007 0.000 1.050 118 D CA 0.343 54.347 54.000 0.006 0.000 0.856 118 D CB 0.081 40.890 40.800 0.015 0.000 0.922 118 D HN 0.156 nan 8.370 nan 0.000 0.518 119 A N 0.272 123.091 122.820 -0.002 0.000 2.366 119 A HA 0.455 4.797 4.320 0.036 0.000 0.249 119 A C 0.411 177.967 177.584 -0.047 0.000 1.084 119 A CA 0.105 52.136 52.037 -0.011 0.000 0.794 119 A CB 0.525 19.515 19.000 -0.018 0.000 1.034 119 A HN -0.007 nan 8.150 nan 0.000 0.491 120 T N 0.987 115.486 114.554 -0.091 0.000 2.807 120 T HA 0.532 4.904 4.350 0.036 0.000 0.279 120 T C -0.767 173.727 174.700 -0.344 0.000 0.993 120 T CA -0.282 61.706 62.100 -0.187 0.000 0.970 120 T CB 1.229 70.003 68.868 -0.156 0.000 0.950 120 T HN 0.456 nan 8.240 nan 0.000 0.441 121 V N 2.935 122.682 119.914 -0.279 0.000 2.487 121 V HA 0.753 4.895 4.120 0.036 0.000 0.298 121 V C 0.256 176.151 176.094 -0.332 0.000 1.028 121 V CA -0.491 61.647 62.300 -0.270 0.000 0.860 121 V CB 1.848 33.644 31.823 -0.045 0.000 0.991 121 V HN 0.978 nan 8.190 nan 0.000 0.427 122 T N 2.812 117.092 114.554 -0.456 0.000 2.716 122 T HA 0.618 4.990 4.350 0.036 0.000 0.286 122 T C -1.944 172.612 174.700 -0.239 0.000 1.052 122 T CA -0.409 61.425 62.100 -0.443 0.000 1.024 122 T CB 1.926 70.517 68.868 -0.462 0.000 1.349 122 T HN 0.971 nan 8.240 nan 0.000 0.525 123 D N -0.171 120.153 120.400 -0.126 0.000 2.626 123 D HA 0.270 4.932 4.640 0.036 0.000 0.278 123 D C -0.842 175.517 176.300 0.097 0.000 1.211 123 D CA -0.558 53.418 54.000 -0.039 0.000 0.903 123 D CB 1.506 42.342 40.800 0.060 0.000 1.408 123 D HN 0.551 nan 8.370 nan 0.000 0.454 124 Q N -0.186 119.711 119.800 0.162 0.000 2.135 124 Q HA 0.307 4.669 4.340 0.036 0.000 0.222 124 Q C 0.653 176.730 176.000 0.129 0.000 0.808 124 Q CA -0.545 55.372 55.803 0.190 0.000 1.049 124 Q CB 1.570 30.445 28.738 0.229 0.000 1.168 124 Q HN 0.564 nan 8.270 nan 0.000 0.483 125 G N 0.387 109.287 108.800 0.167 0.000 2.554 125 G HA2 -0.004 3.978 3.960 0.036 0.000 0.238 125 G HA3 -0.004 3.978 3.960 0.036 0.000 0.238 125 G C 0.444 175.088 174.900 -0.427 0.000 1.259 125 G CA -0.186 44.870 45.100 -0.073 0.000 0.843 125 G HN 0.169 nan 8.290 nan 0.000 0.582 126 S N -0.068 115.293 115.700 -0.566 0.000 2.603 126 S HA 0.222 4.714 4.470 0.036 0.000 0.220 126 S C 0.577 174.950 174.600 -0.379 0.000 0.967 126 S CA -0.180 57.494 58.200 -0.876 0.000 0.920 126 S CB -0.156 62.712 63.200 -0.554 0.000 0.773 126 S HN 0.338 nan 8.310 nan 0.000 0.529 127 V N 1.224 120.982 119.914 -0.261 0.000 2.823 127 V HA 0.550 4.692 4.120 0.036 0.000 0.312 127 V C -0.062 175.958 176.094 -0.123 0.000 1.072 127 V CA -0.801 61.475 62.300 -0.039 0.000 0.937 127 V CB 2.338 34.118 31.823 -0.072 0.000 1.013 127 V HN 0.086 nan 8.190 nan 0.000 0.430 128 K N 1.532 121.901 120.400 -0.052 0.000 3.857 128 K HA 0.495 4.836 4.320 0.036 0.000 0.259 128 K C 1.221 177.834 176.600 0.022 0.000 1.373 128 K CA 0.353 56.578 56.287 -0.104 0.000 1.484 128 K CB -0.320 31.999 32.500 -0.300 0.000 2.418 128 K HN 0.968 nan 8.250 nan 0.000 0.500 129 G N 2.423 111.278 108.800 0.090 0.000 2.684 129 G HA2 -0.438 3.544 3.960 0.036 0.000 0.332 129 G HA3 -0.438 3.544 3.960 0.036 0.000 0.332 129 G C 0.993 175.997 174.900 0.173 0.000 1.306 129 G CA 1.498 46.698 45.100 0.166 0.000 1.002 129 G HN 0.413 nan 8.290 nan 0.000 0.545 130 K N -0.470 120.049 120.400 0.197 0.000 2.103 130 K HA -0.056 4.286 4.320 0.036 0.000 0.207 130 K C 2.707 179.387 176.600 0.133 0.000 1.048 130 K CA 1.852 58.270 56.287 0.219 0.000 0.930 130 K CB -0.321 32.257 32.500 0.131 0.000 0.716 130 K HN 0.368 nan 8.250 nan 0.000 0.444 131 L N 0.714 121.968 121.223 0.052 0.000 2.013 131 L HA -0.223 4.139 4.340 0.036 0.000 0.212 131 L C 1.933 178.772 176.870 -0.051 0.000 1.073 131 L CA 1.564 56.401 54.840 -0.005 0.000 0.753 131 L CB -0.459 41.588 42.059 -0.019 0.000 0.890 131 L HN -0.020 nan 8.230 nan 0.000 0.432 132 V N -0.851 119.035 119.914 -0.047 0.000 2.252 132 V HA -0.371 3.771 4.120 0.036 0.000 0.249 132 V C 2.303 178.313 176.094 -0.140 0.000 1.056 132 V CA 2.345 64.605 62.300 -0.066 0.000 1.022 132 V CB -1.012 30.705 31.823 -0.177 0.000 0.641 132 V HN 0.482 nan 8.190 nan 0.000 0.445 133 Y N 0.394 120.712 120.300 0.030 0.000 2.293 133 Y HA -0.151 4.421 4.550 0.036 0.000 0.291 133 Y C 2.447 178.328 175.900 -0.033 0.000 1.137 133 Y CA 1.357 59.465 58.100 0.013 0.000 1.202 133 Y CB -0.549 37.922 38.460 0.018 0.000 0.990 133 Y HN 0.321 nan 8.280 nan 0.000 0.537 134 D N -0.220 120.224 120.400 0.073 0.000 2.123 134 D HA -0.103 4.559 4.640 0.036 0.000 0.200 134 D C 2.231 178.460 176.300 -0.120 0.000 0.976 134 D CA 0.955 54.949 54.000 -0.010 0.000 0.831 134 D CB -0.381 40.407 40.800 -0.020 0.000 0.974 134 D HN 0.283 nan 8.370 nan 0.000 0.469 135 L N 0.847 121.909 121.223 -0.269 0.000 2.131 135 L HA -0.135 4.227 4.340 0.036 0.000 0.210 135 L C 2.257 178.902 176.870 -0.377 0.000 1.092 135 L CA 1.079 55.603 54.840 -0.526 0.000 0.759 135 L CB -0.410 40.890 42.059 -1.265 0.000 0.903 135 L HN 0.040 nan 8.230 nan 0.000 0.435 136 E N 0.165 120.262 120.200 -0.172 0.000 2.077 136 E HA -0.200 4.171 4.350 0.036 0.000 0.193 136 E C 1.936 178.526 176.600 -0.015 0.000 0.989 136 E CA 1.102 57.505 56.400 0.006 0.000 0.800 136 E CB -0.081 29.672 29.700 0.088 0.000 0.746 136 E HN 0.485 nan 8.360 nan 0.000 0.452 137 N N 0.710 119.398 118.700 -0.020 0.000 2.166 137 N HA -0.120 4.642 4.740 0.036 0.000 0.186 137 N C 1.940 177.415 175.510 -0.059 0.000 1.019 137 N CA 0.948 53.985 53.050 -0.021 0.000 0.856 137 N CB -0.095 38.388 38.487 -0.007 0.000 0.993 137 N HN 0.206 nan 8.380 nan 0.000 0.426 138 I N 0.577 121.087 120.570 -0.100 0.000 2.193 138 I HA -0.176 4.016 4.170 0.036 0.000 0.240 138 I C 1.645 177.675 176.117 -0.145 0.000 1.084 138 I CA 1.040 62.258 61.300 -0.136 0.000 1.365 138 I CB -0.099 37.802 38.000 -0.165 0.000 1.064 138 I HN -0.013 nan 8.210 nan 0.000 0.410 139 L N -0.028 121.115 121.223 -0.133 0.000 2.607 139 L HA 0.324 4.686 4.340 0.036 0.000 0.228 139 L C 1.257 178.099 176.870 -0.047 0.000 1.123 139 L CA 0.107 54.885 54.840 -0.103 0.000 0.890 139 L CB -0.416 41.588 42.059 -0.091 0.000 1.103 139 L HN 0.453 nan 8.230 nan 0.000 0.468 140 G N 0.600 109.382 108.800 -0.030 0.000 2.575 140 G HA2 -0.328 3.654 3.960 0.036 0.000 0.267 140 G HA3 -0.328 3.654 3.960 0.036 0.000 0.267 140 G C 0.769 175.681 174.900 0.020 0.000 1.264 140 G CA 0.029 45.125 45.100 -0.006 0.000 0.935 140 G HN 0.080 nan 8.290 nan 0.000 0.568 141 K N 0.542 120.947 120.400 0.009 0.000 2.366 141 K HA -0.131 4.211 4.320 0.036 0.000 0.202 141 K C 2.566 179.166 176.600 0.000 0.000 1.045 141 K CA 1.715 58.005 56.287 0.006 0.000 0.934 141 K CB -0.295 32.203 32.500 -0.003 0.000 0.746 141 K HN 0.576 nan 8.250 nan 0.000 0.470 142 R N -0.653 119.850 120.500 0.005 0.000 2.193 142 R HA -0.056 4.306 4.340 0.036 0.000 0.229 142 R C 0.867 177.164 176.300 -0.006 0.000 1.110 142 R CA 0.361 56.454 56.100 -0.013 0.000 0.988 142 R CB -0.153 30.136 30.300 -0.018 0.000 0.871 142 R HN 0.020 nan 8.270 nan 0.000 0.458 143 F N 0.553 120.435 119.950 -0.114 0.000 2.404 143 F HA 0.341 4.890 4.527 0.036 0.000 0.339 143 F C -0.563 175.163 175.800 -0.123 0.000 1.105 143 F CA -0.960 56.960 58.000 -0.134 0.000 1.087 143 F CB 1.173 40.097 39.000 -0.127 0.000 1.143 143 F HN -0.402 nan 8.300 nan 0.000 0.491 144 V N 5.330 124.414 119.914 -1.384 0.000 2.569 144 V HA 0.497 4.639 4.120 0.036 0.000 0.301 144 V C 0.203 175.527 176.094 -1.284 0.000 1.044 144 V CA -0.826 60.893 62.300 -0.968 0.000 0.874 144 V CB 1.324 32.861 31.823 -0.476 0.000 1.002 144 V HN 1.017 nan 8.190 nan 0.000 0.424 145 G N 2.492 110.824 108.800 -0.779 0.000 2.467 145 G HA2 0.631 4.613 3.960 0.036 0.000 0.257 145 G HA3 0.631 4.613 3.960 0.036 0.000 0.257 145 G C 0.048 174.850 174.900 -0.164 0.000 1.227 145 G CA 0.175 45.086 45.100 -0.315 0.000 0.835 145 G HN 1.174 nan 8.290 nan 0.000 0.556 146 G N -0.285 108.479 108.800 -0.060 0.000 2.733 146 G HA2 0.565 4.547 3.960 0.036 0.000 0.297 146 G HA3 0.565 4.547 3.960 0.036 0.000 0.297 146 G C -1.704 173.213 174.900 0.029 0.000 1.422 146 G CA -0.655 44.443 45.100 -0.004 0.000 0.942 146 G HN 0.891 nan 8.290 nan 0.000 0.510 147 H N 2.488 121.450 119.070 -0.179 0.000 3.240 147 H HA 0.447 5.025 4.556 0.036 0.000 0.326 147 H C -2.829 172.328 175.328 -0.285 0.000 1.015 147 H CA -1.870 54.067 56.048 -0.184 0.000 1.504 147 H CB 3.314 32.990 29.762 -0.143 0.000 1.754 147 H HN 0.386 nan 8.280 nan 0.000 0.505 148 P HA 0.147 nan 4.420 nan 0.000 0.290 148 P C -0.231 176.952 177.300 -0.194 0.000 1.276 148 P CA -0.649 62.224 63.100 -0.379 0.000 0.808 148 P CB 1.904 33.341 31.700 -0.439 0.000 0.966 149 I N 3.043 123.469 120.570 -0.241 0.000 2.243 149 I HA 0.143 4.334 4.170 0.036 0.000 0.289 149 I C 1.697 177.813 176.117 -0.001 0.000 1.140 149 I CA -0.557 60.632 61.300 -0.184 0.000 1.289 149 I CB -0.693 37.212 38.000 -0.158 0.000 1.498 149 I HN 0.379 nan 8.210 nan 0.000 0.561 150 A N 3.800 126.659 122.820 0.064 0.000 1.930 150 A HA 0.179 4.521 4.320 0.036 0.000 0.217 150 A C 2.020 179.656 177.584 0.087 0.000 1.175 150 A CA 1.350 53.430 52.037 0.072 0.000 0.627 150 A CB -0.427 18.627 19.000 0.090 0.000 0.815 150 A HN 0.904 nan 8.150 nan 0.000 0.443 151 G N -2.541 106.326 108.800 0.113 0.000 2.179 151 G HA2 -0.194 3.788 3.960 0.036 0.000 0.260 151 G HA3 -0.194 3.788 3.960 0.036 0.000 0.260 151 G C 0.449 175.423 174.900 0.124 0.000 0.977 151 G CA 0.985 46.157 45.100 0.121 0.000 0.641 151 G HN 1.332 nan 8.290 nan 0.000 0.533 152 T N 0.198 114.831 114.554 0.131 0.000 2.952 152 T HA 0.521 4.892 4.350 0.036 0.000 0.305 152 T C -1.181 173.550 174.700 0.053 0.000 1.064 152 T CA -0.444 61.709 62.100 0.089 0.000 1.008 152 T CB 1.553 70.453 68.868 0.054 0.000 1.078 152 T HN 0.185 nan 8.240 nan 0.000 0.459 153 E N 3.795 123.985 120.200 -0.017 0.000 2.115 153 E HA 0.418 4.790 4.350 0.036 0.000 0.282 153 E C -0.531 175.884 176.600 -0.308 0.000 0.987 153 E CA -0.453 55.897 56.400 -0.084 0.000 0.797 153 E CB 1.215 30.932 29.700 0.028 0.000 1.086 153 E HN 0.431 nan 8.360 nan 0.000 0.397 154 K N 0.856 120.907 120.400 -0.582 0.000 2.480 154 K HA 0.486 4.827 4.320 0.036 0.000 0.258 154 K C -0.956 175.307 176.600 -0.562 0.000 0.990 154 K CA -0.869 54.908 56.287 -0.850 0.000 0.857 154 K CB 2.150 33.735 32.500 -1.525 0.000 1.384 154 K HN 0.478 nan 8.250 nan 0.000 0.446 155 S N -0.624 114.792 115.700 -0.473 0.000 2.575 155 S HA 0.808 5.299 4.470 0.036 0.000 0.278 155 S C -0.393 174.175 174.600 -0.052 0.000 1.139 155 S CA -0.374 57.728 58.200 -0.163 0.000 0.954 155 S CB 1.669 64.791 63.200 -0.131 0.000 1.054 155 S HN 1.043 nan 8.310 nan 0.000 0.483 156 G N 0.863 109.743 108.800 0.134 0.000 2.911 156 G HA2 0.009 3.990 3.960 0.036 0.000 0.686 156 G HA3 0.009 3.990 3.960 0.036 0.000 0.686 156 G C 0.176 175.275 174.900 0.332 0.000 1.136 156 G CA -0.372 44.869 45.100 0.235 0.000 0.764 156 G HN 1.569 nan 8.290 nan 0.000 0.626 157 V N 1.656 121.712 119.914 0.237 0.000 2.453 157 V HA -0.173 3.969 4.120 0.036 0.000 0.252 157 V C 2.549 178.764 176.094 0.203 0.000 1.068 157 V CA 3.335 65.759 62.300 0.206 0.000 1.070 157 V CB -0.378 31.519 31.823 0.123 0.000 0.664 157 V HN 0.863 nan 8.190 nan 0.000 0.461 158 E N -0.990 119.311 120.200 0.168 0.000 2.267 158 E HA -0.222 4.150 4.350 0.036 0.000 0.197 158 E C 1.635 178.230 176.600 -0.008 0.000 0.998 158 E CA 1.682 58.095 56.400 0.021 0.000 0.830 158 E CB -0.305 29.326 29.700 -0.116 0.000 0.751 158 E HN 0.857 nan 8.360 nan 0.000 0.491 159 Y N 0.808 121.208 120.300 0.165 0.000 2.482 159 Y HA 0.109 4.682 4.550 0.038 0.000 0.270 159 Y C 0.927 177.077 175.900 0.417 0.000 1.152 159 Y CA -0.164 58.058 58.100 0.203 0.000 1.292 159 Y CB 0.156 38.650 38.460 0.056 0.000 1.070 159 Y HN -0.090 nan 8.280 nan 0.000 0.528 160 S N 1.109 117.087 115.700 0.463 0.000 2.558 160 S HA 0.199 4.691 4.470 0.036 0.000 0.287 160 S C -0.516 174.151 174.600 0.112 0.000 1.321 160 S CA -0.236 58.072 58.200 0.181 0.000 1.048 160 S CB 0.524 63.754 63.200 0.050 0.000 0.844 160 S HN 0.279 nan 8.310 nan 0.000 0.512 161 L N 1.689 122.905 121.223 -0.012 0.000 2.381 161 L HA 0.401 4.763 4.340 0.036 0.000 0.268 161 L C 0.400 177.246 176.870 -0.040 0.000 0.997 161 L CA -0.864 53.979 54.840 0.005 0.000 0.818 161 L CB 1.946 44.026 42.059 0.035 0.000 1.310 161 L HN 0.846 nan 8.230 nan 0.000 0.416 162 D N -0.125 120.269 120.400 -0.010 0.000 2.349 162 D HA -0.083 4.579 4.640 0.036 0.000 0.224 162 D C 0.560 176.868 176.300 0.013 0.000 1.029 162 D CA 0.279 54.276 54.000 -0.005 0.000 0.879 162 D CB -0.117 40.679 40.800 -0.006 0.000 0.906 162 D HN 0.593 nan 8.370 nan 0.000 0.528 163 N N 0.010 118.711 118.700 0.002 0.000 2.184 163 N HA -0.005 4.756 4.740 0.036 0.000 0.234 163 N C 1.290 176.795 175.510 -0.009 0.000 1.282 163 N CA -0.434 52.630 53.050 0.023 0.000 0.877 163 N CB -0.313 38.188 38.487 0.023 0.000 1.184 163 N HN 0.016 nan 8.380 nan 0.000 0.510 164 L N 0.569 121.720 121.223 -0.121 0.000 2.051 164 L HA -0.141 4.221 4.340 0.036 0.000 0.214 164 L C 0.882 177.600 176.870 -0.253 0.000 1.076 164 L CA 1.942 56.606 54.840 -0.294 0.000 0.758 164 L CB -0.656 40.998 42.059 -0.674 0.000 0.890 164 L HN 0.225 nan 8.230 nan 0.000 0.433 165 Y N -0.978 119.375 120.300 0.088 0.000 2.457 165 Y HA 0.249 4.821 4.550 0.036 0.000 0.263 165 Y C 0.917 176.858 175.900 0.067 0.000 1.164 165 Y CA -0.451 57.706 58.100 0.094 0.000 1.274 165 Y CB -0.414 38.161 38.460 0.192 0.000 1.097 165 Y HN 0.225 nan 8.280 nan 0.000 0.523 166 E N 0.841 121.137 120.200 0.160 0.000 2.265 166 E HA 0.274 4.646 4.350 0.036 0.000 0.272 166 E C 0.961 177.610 176.600 0.081 0.000 1.067 166 E CA 0.695 57.164 56.400 0.116 0.000 0.900 166 E CB 0.080 29.828 29.700 0.079 0.000 1.017 166 E HN 0.612 nan 8.360 nan 0.000 0.431 167 G N 4.178 113.023 108.800 0.074 0.000 2.176 167 G HA2 -0.221 3.760 3.960 0.036 0.000 0.253 167 G HA3 -0.221 3.760 3.960 0.036 0.000 0.253 167 G C -0.118 174.808 174.900 0.043 0.000 0.979 167 G CA 0.019 45.148 45.100 0.048 0.000 0.641 167 G HN 0.446 nan 8.290 nan 0.000 0.530 168 K N 0.994 121.430 120.400 0.061 0.000 2.130 168 K HA 0.433 4.775 4.320 0.036 0.000 0.268 168 K C 0.617 177.221 176.600 0.007 0.000 0.983 168 K CA -0.630 55.683 56.287 0.043 0.000 0.893 168 K CB 1.438 33.978 32.500 0.068 0.000 1.066 168 K HN 0.339 nan 8.250 nan 0.000 0.450 169 K N 0.868 121.258 120.400 -0.017 0.000 2.414 169 K HA 0.197 4.539 4.320 0.036 0.000 0.272 169 K C -0.182 176.332 176.600 -0.143 0.000 0.993 169 K CA -0.261 55.993 56.287 -0.054 0.000 0.964 169 K CB 0.475 32.962 32.500 -0.022 0.000 0.925 169 K HN 0.179 nan 8.250 nan 0.000 0.487 170 V N 4.304 124.101 119.914 -0.194 0.000 2.569 170 V HA 0.240 4.382 4.120 0.036 0.000 0.301 170 V C -0.388 175.581 176.094 -0.209 0.000 1.044 170 V CA -0.882 61.199 62.300 -0.364 0.000 0.874 170 V CB 1.526 32.954 31.823 -0.659 0.000 1.002 170 V HN 0.589 nan 8.190 nan 0.000 0.424 171 I N 5.925 126.409 120.570 -0.144 0.000 2.325 171 I HA 0.415 4.606 4.170 0.036 0.000 0.291 171 I C -0.134 176.009 176.117 0.044 0.000 1.019 171 I CA -0.083 61.243 61.300 0.045 0.000 1.302 171 I CB 1.160 39.307 38.000 0.245 0.000 1.401 171 I HN 0.398 nan 8.210 nan 0.000 0.485 172 L N 5.780 127.082 121.223 0.132 0.000 2.334 172 L HA 0.490 4.852 4.340 0.036 0.000 0.275 172 L C 0.541 177.471 176.870 0.100 0.000 1.036 172 L CA -0.567 54.341 54.840 0.113 0.000 0.807 172 L CB 1.726 43.885 42.059 0.166 0.000 1.231 172 L HN 0.622 nan 8.230 nan 0.000 0.438 173 T N -0.997 113.545 114.554 -0.021 0.000 3.390 173 T HA 0.377 4.749 4.350 0.036 0.000 0.351 173 T C -2.339 172.288 174.700 -0.121 0.000 1.759 173 T CA -1.739 60.341 62.100 -0.034 0.000 1.561 173 T CB 0.241 69.086 68.868 -0.040 0.000 1.011 173 T HN 0.266 nan 8.240 nan 0.000 0.689 174 P HA 0.327 nan 4.420 nan 0.000 0.272 174 P C 0.140 177.371 177.300 -0.115 0.000 1.230 174 P CA 0.089 63.062 63.100 -0.212 0.000 0.788 174 P CB 1.201 32.681 31.700 -0.366 0.000 0.949 175 T N -2.743 111.764 114.554 -0.078 0.000 2.742 175 T HA 0.349 4.721 4.350 0.036 0.000 0.282 175 T C 1.211 175.922 174.700 0.018 0.000 1.025 175 T CA -0.769 61.337 62.100 0.009 0.000 1.020 175 T CB 1.199 70.104 68.868 0.062 0.000 1.317 175 T HN 0.418 nan 8.240 nan 0.000 0.538 176 K N 0.300 120.737 120.400 0.062 0.000 2.280 176 K HA 0.002 4.344 4.320 0.036 0.000 0.202 176 K C 1.592 178.210 176.600 0.031 0.000 1.047 176 K CA 1.007 57.318 56.287 0.041 0.000 0.942 176 K CB -0.213 32.318 32.500 0.051 0.000 0.739 176 K HN 0.485 nan 8.250 nan 0.000 0.457 177 K N 0.925 121.353 120.400 0.046 0.000 2.426 177 K HA 0.077 4.419 4.320 0.036 0.000 0.193 177 K C -0.084 176.522 176.600 0.010 0.000 1.028 177 K CA 0.156 56.465 56.287 0.037 0.000 1.047 177 K CB 0.416 32.956 32.500 0.066 0.000 0.821 177 K HN 0.081 nan 8.250 nan 0.000 0.513 178 T N 1.983 116.528 114.554 -0.015 0.000 2.916 178 T HA -0.050 4.322 4.350 0.036 0.000 0.303 178 T C -0.173 174.499 174.700 -0.048 0.000 1.025 178 T CA -0.010 62.059 62.100 -0.052 0.000 1.142 178 T CB 0.643 69.448 68.868 -0.106 0.000 0.947 178 T HN 0.057 nan 8.240 nan 0.000 0.544 179 D N 2.196 122.566 120.400 -0.050 0.000 2.325 179 D HA 0.096 4.758 4.640 0.036 0.000 0.251 179 D C 1.136 177.409 176.300 -0.045 0.000 1.196 179 D CA -0.348 53.630 54.000 -0.037 0.000 0.866 179 D CB 0.773 41.554 40.800 -0.032 0.000 1.101 179 D HN 0.287 nan 8.370 nan 0.000 0.476 180 K N 3.175 123.555 120.400 -0.032 0.000 2.152 180 K HA -0.169 4.172 4.320 0.036 0.000 0.206 180 K C 1.384 177.978 176.600 -0.010 0.000 1.048 180 K CA 1.142 57.413 56.287 -0.025 0.000 0.933 180 K CB 0.132 32.627 32.500 -0.009 0.000 0.721 180 K HN 0.359 nan 8.250 nan 0.000 0.447 181 K N 0.371 120.768 120.400 -0.005 0.000 2.228 181 K HA 0.023 4.365 4.320 0.036 0.000 0.202 181 K C 2.125 178.729 176.600 0.006 0.000 1.051 181 K CA 0.648 56.939 56.287 0.006 0.000 0.960 181 K CB 0.081 32.586 32.500 0.008 0.000 0.743 181 K HN 0.057 nan 8.250 nan 0.000 0.458 182 R N 0.037 120.529 120.500 -0.013 0.000 2.093 182 R HA 0.008 4.369 4.340 0.036 0.000 0.224 182 R C 2.028 178.313 176.300 -0.024 0.000 1.101 182 R CA 0.639 56.726 56.100 -0.021 0.000 0.979 182 R CB -0.313 29.950 30.300 -0.060 0.000 0.877 182 R HN 0.063 nan 8.270 nan 0.000 0.441 183 L N 1.545 122.742 121.223 -0.043 0.000 2.083 183 L HA -0.157 4.204 4.340 0.036 0.000 0.209 183 L C 1.691 178.586 176.870 0.042 0.000 1.083 183 L CA 1.871 56.684 54.840 -0.044 0.000 0.752 183 L CB -0.140 41.849 42.059 -0.116 0.000 0.899 183 L HN -0.073 nan 8.230 nan 0.000 0.433 184 K N -0.703 119.726 120.400 0.048 0.000 2.116 184 K HA -0.027 4.315 4.320 0.036 0.000 0.203 184 K C 2.108 178.748 176.600 0.067 0.000 1.052 184 K CA 0.847 57.180 56.287 0.077 0.000 0.952 184 K CB -0.576 31.961 32.500 0.061 0.000 0.729 184 K HN 0.358 nan 8.250 nan 0.000 0.446 185 L N 1.228 122.483 121.223 0.055 0.000 1.994 185 L HA -0.187 4.175 4.340 0.036 0.000 0.208 185 L C 2.189 179.104 176.870 0.076 0.000 1.071 185 L CA 1.441 56.313 54.840 0.054 0.000 0.745 185 L CB -0.392 41.718 42.059 0.085 0.000 0.892 185 L HN -0.110 nan 8.230 nan 0.000 0.431 186 V N 0.354 120.344 119.914 0.126 0.000 2.282 186 V HA -0.368 3.773 4.120 0.036 0.000 0.249 186 V C 2.583 178.791 176.094 0.190 0.000 1.057 186 V CA 2.328 64.718 62.300 0.150 0.000 1.032 186 V CB -0.851 31.038 31.823 0.109 0.000 0.645 186 V HN 0.516 nan 8.190 nan 0.000 0.447 187 K N 0.265 120.786 120.400 0.203 0.000 2.020 187 K HA -0.272 4.070 4.320 0.036 0.000 0.212 187 K C 2.512 179.212 176.600 0.167 0.000 1.050 187 K CA 1.858 58.284 56.287 0.232 0.000 0.929 187 K CB -0.298 32.328 32.500 0.209 0.000 0.714 187 K HN 0.226 nan 8.250 nan 0.000 0.443 188 R N 0.955 121.507 120.500 0.085 0.000 2.083 188 R HA -0.113 4.249 4.340 0.036 0.000 0.237 188 R C 2.136 178.431 176.300 -0.008 0.000 1.137 188 R CA 1.664 57.784 56.100 0.033 0.000 0.951 188 R CB -0.731 29.571 30.300 0.003 0.000 0.851 188 R HN 0.211 nan 8.270 nan 0.000 0.434 189 V N -0.243 119.619 119.914 -0.088 0.000 2.255 189 V HA -0.279 3.862 4.120 0.036 0.000 0.247 189 V C 2.131 178.149 176.094 -0.127 0.000 1.051 189 V CA 2.156 64.317 62.300 -0.232 0.000 1.018 189 V CB -0.684 30.861 31.823 -0.463 0.000 0.641 189 V HN 0.443 nan 8.190 nan 0.000 0.445 190 W N 0.179 121.465 121.300 -0.022 0.000 2.350 190 W HA -0.151 4.530 4.660 0.036 0.000 0.289 190 W C 2.513 179.010 176.519 -0.035 0.000 1.215 190 W CA 1.165 58.488 57.345 -0.036 0.000 1.236 190 W CB -0.087 29.352 29.460 -0.035 0.000 1.130 190 W HN 0.290 nan 8.180 nan 0.000 0.541 191 E N -0.124 120.192 120.200 0.194 0.000 2.152 191 E HA -0.175 4.197 4.350 0.036 0.000 0.192 191 E C 1.539 178.177 176.600 0.063 0.000 0.983 191 E CA 1.131 57.596 56.400 0.109 0.000 0.818 191 E CB -0.184 29.559 29.700 0.072 0.000 0.758 191 E HN 0.181 nan 8.360 nan 0.000 0.467 192 D N 0.260 120.673 120.400 0.021 0.000 2.144 192 D HA -0.112 4.549 4.640 0.036 0.000 0.199 192 D C 1.719 178.017 176.300 -0.003 0.000 0.984 192 D CA 0.788 54.778 54.000 -0.016 0.000 0.834 192 D CB 0.026 40.780 40.800 -0.077 0.000 0.955 192 D HN 0.024 nan 8.370 nan 0.000 0.465 193 V N -0.296 119.628 119.914 0.017 0.000 3.510 193 V HA 0.126 4.268 4.120 0.036 0.000 0.270 193 V C 1.657 177.842 176.094 0.152 0.000 1.201 193 V CA 0.948 63.291 62.300 0.072 0.000 1.166 193 V CB -0.313 31.560 31.823 0.085 0.000 0.825 193 V HN 0.412 nan 8.190 nan 0.000 0.484 194 G N -0.115 108.760 108.800 0.124 0.000 2.141 194 G HA2 -0.155 3.827 3.960 0.036 0.000 0.231 194 G HA3 -0.155 3.827 3.960 0.036 0.000 0.231 194 G C 0.471 175.448 174.900 0.129 0.000 0.984 194 G CA -0.186 44.981 45.100 0.111 0.000 0.660 194 G HN 0.926 nan 8.290 nan 0.000 0.525 195 G N -0.889 108.009 108.800 0.164 0.000 2.467 195 G HA2 0.574 4.555 3.960 0.036 0.000 0.257 195 G HA3 0.574 4.555 3.960 0.036 0.000 0.257 195 G C -0.023 174.912 174.900 0.059 0.000 1.227 195 G CA 0.136 45.305 45.100 0.114 0.000 0.835 195 G HN 0.978 nan 8.290 nan 0.000 0.556 196 V N 2.701 122.621 119.914 0.010 0.000 2.293 196 V HA 0.176 4.318 4.120 0.036 0.000 0.275 196 V C 0.250 176.318 176.094 -0.043 0.000 1.021 196 V CA -0.630 61.664 62.300 -0.009 0.000 0.815 196 V CB 1.003 32.821 31.823 -0.007 0.000 1.025 196 V HN 0.496 nan 8.190 nan 0.000 0.448 197 V N 6.022 125.910 119.914 -0.044 0.000 2.583 197 V HA 0.411 4.552 4.120 0.036 0.000 0.287 197 V C 0.351 176.365 176.094 -0.132 0.000 1.051 197 V CA -0.159 62.100 62.300 -0.068 0.000 1.010 197 V CB 1.186 33.006 31.823 -0.006 0.000 0.988 197 V HN 1.053 nan 8.190 nan 0.000 0.478 198 E N 3.602 123.735 120.200 -0.111 0.000 2.433 198 E HA 0.591 4.963 4.350 0.036 0.000 0.273 198 E C -1.940 174.655 176.600 -0.009 0.000 0.950 198 E CA -0.999 55.302 56.400 -0.166 0.000 0.796 198 E CB 1.756 31.414 29.700 -0.071 0.000 1.330 198 E HN 0.377 nan 8.360 nan 0.000 0.455 199 Y N 0.250 120.572 120.300 0.037 0.000 2.387 199 Y HA 0.581 5.153 4.550 0.036 0.000 0.336 199 Y C 0.153 176.095 175.900 0.070 0.000 1.067 199 Y CA -1.212 56.916 58.100 0.046 0.000 1.114 199 Y CB 1.781 40.263 38.460 0.036 0.000 1.208 199 Y HN 0.438 nan 8.280 nan 0.000 0.458 200 M N 1.367 121.126 119.600 0.265 0.000 2.531 200 M HA 0.377 4.878 4.480 0.036 0.000 0.286 200 M C -0.338 176.065 176.300 0.172 0.000 1.232 200 M CA -0.984 54.443 55.300 0.211 0.000 0.877 200 M CB 2.688 35.439 32.600 0.252 0.000 1.726 200 M HN 0.670 nan 8.290 nan 0.000 0.463 201 S N 0.592 116.384 115.700 0.153 0.000 2.584 201 S HA 0.289 4.781 4.470 0.036 0.000 0.270 201 S C -2.275 172.422 174.600 0.160 0.000 1.346 201 S CA -0.823 57.457 58.200 0.132 0.000 1.018 201 S CB 0.405 63.688 63.200 0.138 0.000 0.899 201 S HN 0.439 nan 8.310 nan 0.000 0.542 202 P HA -0.083 nan 4.420 nan 0.000 0.215 202 P C 1.117 178.551 177.300 0.223 0.000 1.153 202 P CA 1.287 64.448 63.100 0.101 0.000 0.853 202 P CB -0.003 31.650 31.700 -0.079 0.000 0.788 203 E N -0.631 119.712 120.200 0.238 0.000 2.038 203 E HA -0.178 4.194 4.350 0.036 0.000 0.195 203 E C 1.881 178.627 176.600 0.244 0.000 1.000 203 E CA 0.940 57.479 56.400 0.231 0.000 0.803 203 E CB -1.373 28.436 29.700 0.181 0.000 0.750 203 E HN 0.112 nan 8.360 nan 0.000 0.448 204 L N 0.654 122.008 121.223 0.219 0.000 2.046 204 L HA -0.198 4.164 4.340 0.036 0.000 0.208 204 L C 2.320 179.355 176.870 0.275 0.000 1.077 204 L CA 1.972 56.944 54.840 0.219 0.000 0.747 204 L CB -0.718 41.439 42.059 0.163 0.000 0.896 204 L HN 0.319 nan 8.230 nan 0.000 0.432 205 H N -0.113 119.096 119.070 0.232 0.000 2.289 205 H HA -0.218 4.359 4.556 0.036 0.000 0.294 205 H C 1.548 177.097 175.328 0.368 0.000 1.095 205 H CA 2.428 58.671 56.048 0.325 0.000 1.256 205 H CB -0.128 29.805 29.762 0.286 0.000 1.359 205 H HN 0.428 nan 8.280 nan 0.000 0.487 206 D N -0.581 120.106 120.400 0.478 0.000 2.224 206 D HA -0.114 4.548 4.640 0.036 0.000 0.205 206 D C 2.029 178.492 176.300 0.272 0.000 0.965 206 D CA 0.617 54.858 54.000 0.402 0.000 0.852 206 D CB -0.618 40.401 40.800 0.365 0.000 0.947 206 D HN 0.458 nan 8.370 nan 0.000 0.494 207 Y N 1.429 121.805 120.300 0.125 0.000 2.109 207 Y HA -0.208 4.364 4.550 0.037 0.000 0.285 207 Y C 2.328 178.204 175.900 -0.039 0.000 1.131 207 Y CA 1.357 59.491 58.100 0.056 0.000 1.121 207 Y CB -0.632 37.858 38.460 0.051 0.000 0.987 207 Y HN -0.131 nan 8.280 nan 0.000 0.495 208 V N 0.084 119.924 119.914 -0.124 0.000 2.324 208 V HA -0.319 3.823 4.120 0.036 0.000 0.250 208 V C 1.891 177.605 176.094 -0.634 0.000 1.060 208 V CA 2.502 64.535 62.300 -0.445 0.000 1.042 208 V CB -0.756 30.770 31.823 -0.495 0.000 0.650 208 V HN 0.445 nan 8.190 nan 0.000 0.450 209 F N 1.109 120.866 119.950 -0.322 0.000 2.569 209 F HA 0.297 4.846 4.527 0.035 0.000 0.295 209 F C 2.393 177.767 175.800 -0.710 0.000 1.115 209 F CA 0.780 58.511 58.000 -0.449 0.000 1.450 209 F CB -1.089 37.649 39.000 -0.437 0.000 1.107 209 F HN 0.250 nan 8.300 nan 0.000 0.563 210 G N 0.309 108.938 108.800 -0.285 0.000 2.476 210 G HA2 -0.230 3.752 3.960 0.036 0.000 0.218 210 G HA3 -0.230 3.752 3.960 0.036 0.000 0.218 210 G C 1.724 176.581 174.900 -0.071 0.000 1.164 210 G CA 1.649 46.709 45.100 -0.067 0.000 0.768 210 G HN 0.251 nan 8.290 nan 0.000 0.560 211 V N 0.695 120.471 119.914 -0.230 0.000 2.379 211 V HA -0.075 4.066 4.120 0.036 0.000 0.243 211 V C 2.951 178.977 176.094 -0.113 0.000 1.035 211 V CA 1.557 63.744 62.300 -0.187 0.000 1.035 211 V CB 0.045 31.664 31.823 -0.341 0.000 0.673 211 V HN 0.405 nan 8.190 nan 0.000 0.457 212 V N -2.984 116.824 119.914 -0.177 0.000 3.406 212 V HA 0.155 4.297 4.120 0.036 0.000 0.263 212 V C 1.719 177.842 176.094 0.048 0.000 1.172 212 V CA 1.735 63.969 62.300 -0.109 0.000 1.140 212 V CB 0.527 32.214 31.823 -0.227 0.000 0.784 212 V HN 0.427 nan 8.190 nan 0.000 0.467 213 S N -0.507 115.268 115.700 0.125 0.000 3.325 213 S HA 0.140 4.631 4.470 0.036 0.000 0.254 213 S C 1.713 176.666 174.600 0.588 0.000 1.084 213 S CA 0.625 59.052 58.200 0.379 0.000 0.786 213 S CB -0.307 63.191 63.200 0.496 0.000 0.849 213 S HN 0.715 nan 8.310 nan 0.000 0.483 214 H N 0.911 120.261 119.070 0.467 0.000 2.395 214 H HA 0.072 4.650 4.556 0.037 0.000 0.299 214 H C 2.157 177.764 175.328 0.465 0.000 1.070 214 H CA 1.323 57.731 56.048 0.600 0.000 1.356 214 H CB -0.003 30.107 29.762 0.580 0.000 1.401 214 H HN 0.293 nan 8.280 nan 0.000 0.524 215 L N 1.780 123.215 121.223 0.352 0.000 2.027 215 L HA -0.013 4.349 4.340 0.036 0.000 0.206 215 L C -1.006 175.881 176.870 0.029 0.000 1.074 215 L CA 1.471 56.397 54.840 0.144 0.000 0.745 215 L CB -0.940 41.151 42.059 0.053 0.000 0.898 215 L HN 0.016 nan 8.230 nan 0.000 0.433 216 P HA -0.187 nan 4.420 nan 0.000 0.216 216 P C 1.050 178.248 177.300 -0.170 0.000 1.157 216 P CA 1.942 64.995 63.100 -0.078 0.000 0.880 216 P CB -0.144 31.512 31.700 -0.073 0.000 0.791 217 H N -0.988 118.014 119.070 -0.113 0.000 2.326 217 H HA -0.002 4.575 4.556 0.035 0.000 0.301 217 H C 2.035 177.330 175.328 -0.055 0.000 1.081 217 H CA 1.687 57.529 56.048 -0.343 0.000 1.334 217 H CB -0.971 28.216 29.762 -0.959 0.000 1.385 217 H HN 0.014 nan 8.280 nan 0.000 0.504 218 A N 0.314 123.336 122.820 0.337 0.000 1.917 218 A HA -0.192 4.149 4.320 0.036 0.000 0.219 218 A C 2.595 180.204 177.584 0.042 0.000 1.182 218 A CA 1.963 54.129 52.037 0.215 0.000 0.633 218 A CB -1.040 17.903 19.000 -0.095 0.000 0.819 218 A HN 0.280 nan 8.150 nan 0.000 0.448 219 V N -0.536 119.311 119.914 -0.111 0.000 2.407 219 V HA -0.217 3.925 4.120 0.036 0.000 0.248 219 V C 2.975 179.009 176.094 -0.100 0.000 1.055 219 V CA 1.933 64.110 62.300 -0.206 0.000 1.049 219 V CB -0.884 30.703 31.823 -0.394 0.000 0.662 219 V HN 0.648 nan 8.190 nan 0.000 0.455 220 A N -0.837 121.939 122.820 -0.073 0.000 1.897 220 A HA -0.101 4.241 4.320 0.036 0.000 0.215 220 A C 1.980 179.538 177.584 -0.044 0.000 1.181 220 A CA 1.296 53.300 52.037 -0.055 0.000 0.620 220 A CB -0.634 18.291 19.000 -0.125 0.000 0.821 220 A HN 0.437 nan 8.150 nan 0.000 0.443 221 F N 0.509 120.469 119.950 0.015 0.000 2.126 221 F HA -0.173 4.373 4.527 0.030 0.000 0.299 221 F C 2.785 178.612 175.800 0.045 0.000 1.096 221 F CA 1.075 59.102 58.000 0.046 0.000 1.255 221 F CB -0.714 38.323 39.000 0.062 0.000 0.997 221 F HN 0.260 nan 8.300 nan 0.000 0.479 222 A N -0.367 122.570 122.820 0.195 0.000 1.968 222 A HA -0.065 4.277 4.320 0.036 0.000 0.217 222 A C 2.294 179.922 177.584 0.072 0.000 1.169 222 A CA 0.936 53.038 52.037 0.109 0.000 0.638 222 A CB -0.941 18.087 19.000 0.047 0.000 0.812 222 A HN 0.379 nan 8.150 nan 0.000 0.446 223 L N -0.548 120.690 121.223 0.024 0.000 2.017 223 L HA -0.179 4.183 4.340 0.036 0.000 0.208 223 L C 2.567 179.496 176.870 0.099 0.000 1.073 223 L CA 1.332 56.166 54.840 -0.009 0.000 0.745 223 L CB -0.394 41.606 42.059 -0.098 0.000 0.894 223 L HN 0.272 nan 8.230 nan 0.000 0.432 224 V N -0.193 119.869 119.914 0.247 0.000 2.343 224 V HA -0.337 3.805 4.120 0.036 0.000 0.247 224 V C 2.114 178.373 176.094 0.276 0.000 1.051 224 V CA 2.156 64.690 62.300 0.389 0.000 1.036 224 V CB -0.466 31.598 31.823 0.401 0.000 0.654 224 V HN 0.506 nan 8.190 nan 0.000 0.451 225 D N -0.406 120.120 120.400 0.210 0.000 2.158 225 D HA -0.185 4.477 4.640 0.036 0.000 0.197 225 D C 2.138 178.500 176.300 0.103 0.000 0.995 225 D CA 1.962 56.074 54.000 0.186 0.000 0.846 225 D CB -0.025 40.884 40.800 0.182 0.000 0.941 225 D HN 0.425 nan 8.370 nan 0.000 0.456 226 T N -0.366 114.167 114.554 -0.035 0.000 2.770 226 T HA -0.074 4.298 4.350 0.036 0.000 0.263 226 T C 1.784 176.189 174.700 -0.493 0.000 1.039 226 T CA 0.551 62.454 62.100 -0.329 0.000 1.142 226 T CB -0.220 68.517 68.868 -0.218 0.000 0.868 226 T HN 0.060 nan 8.240 nan 0.000 0.435 227 L N 0.665 121.653 121.223 -0.391 0.000 2.131 227 L HA 0.037 4.399 4.340 0.036 0.000 0.210 227 L C 2.185 178.870 176.870 -0.308 0.000 1.092 227 L CA 1.234 55.726 54.840 -0.579 0.000 0.759 227 L CB -0.671 40.669 42.059 -1.198 0.000 0.903 227 L HN 0.312 nan 8.230 nan 0.000 0.435 228 I N -1.039 119.544 120.570 0.020 0.000 2.179 228 I HA -0.315 3.877 4.170 0.036 0.000 0.242 228 I C 2.392 178.551 176.117 0.070 0.000 1.088 228 I CA 1.628 63.032 61.300 0.173 0.000 1.357 228 I CB -0.487 37.653 38.000 0.233 0.000 1.051 228 I HN 0.467 nan 8.210 nan 0.000 0.409 229 H N -0.753 118.334 119.070 0.029 0.000 2.551 229 H HA 0.161 4.731 4.556 0.022 0.000 0.266 229 H C 1.794 177.113 175.328 -0.015 0.000 0.964 229 H CA 0.586 56.641 56.048 0.012 0.000 1.180 229 H CB -0.167 29.601 29.762 0.010 0.000 1.408 229 H HN 0.236 nan 8.280 nan 0.000 0.563 230 M N 0.342 119.764 119.600 -0.298 0.000 2.441 230 M HA 0.163 4.665 4.480 0.036 0.000 0.244 230 M C 0.281 176.507 176.300 -0.124 0.000 1.122 230 M CA -0.116 55.068 55.300 -0.194 0.000 1.041 230 M CB 0.490 32.904 32.600 -0.310 0.000 1.438 230 M HN 0.096 nan 8.290 nan 0.000 0.484 231 S N 0.672 116.308 115.700 -0.107 0.000 2.580 231 S HA 0.150 4.641 4.470 0.036 0.000 0.266 231 S C 0.305 174.901 174.600 -0.006 0.000 1.354 231 S CA 0.189 58.361 58.200 -0.047 0.000 1.008 231 S CB 1.071 64.278 63.200 0.012 0.000 0.898 231 S HN 0.275 nan 8.310 nan 0.000 0.555 232 T N 0.160 114.718 114.554 0.006 0.000 2.838 232 T HA 0.462 4.834 4.350 0.036 0.000 0.292 232 T C -2.032 172.684 174.700 0.026 0.000 1.113 232 T CA -1.697 60.412 62.100 0.015 0.000 1.008 232 T CB 0.947 69.818 68.868 0.004 0.000 1.259 232 T HN 0.208 nan 8.240 nan 0.000 0.520 233 P HA -0.029 nan 4.420 nan 0.000 0.217 233 P C 0.792 178.109 177.300 0.028 0.000 1.150 233 P CA 1.059 64.175 63.100 0.027 0.000 0.832 233 P CB 0.082 31.795 31.700 0.021 0.000 0.787 234 E N -0.715 119.499 120.200 0.024 0.000 2.481 234 E HA 0.067 4.439 4.350 0.036 0.000 0.195 234 E C 0.349 176.971 176.600 0.036 0.000 1.047 234 E CA 0.018 56.434 56.400 0.026 0.000 0.867 234 E CB -0.328 29.382 29.700 0.017 0.000 0.858 234 E HN 0.136 nan 8.360 nan 0.000 0.513 235 V N 0.164 120.100 119.914 0.037 0.000 2.577 235 V HA 0.328 4.470 4.120 0.036 0.000 0.294 235 V C -1.844 174.289 176.094 0.064 0.000 1.052 235 V CA -1.102 61.232 62.300 0.057 0.000 0.891 235 V CB 1.751 33.595 31.823 0.034 0.000 1.017 235 V HN 0.043 nan 8.190 nan 0.000 0.436 236 D N 4.954 125.414 120.400 0.100 0.000 2.339 236 D HA 0.358 5.020 4.640 0.036 0.000 0.241 236 D C 1.043 177.413 176.300 0.116 0.000 1.183 236 D CA -0.165 53.901 54.000 0.111 0.000 0.859 236 D CB 1.455 42.325 40.800 0.116 0.000 1.067 236 D HN 0.625 nan 8.370 nan 0.000 0.484 237 L N 3.065 124.284 121.223 -0.007 0.000 2.201 237 L HA -0.083 4.279 4.340 0.036 0.000 0.212 237 L C 1.661 178.418 176.870 -0.187 0.000 1.105 237 L CA 0.493 55.258 54.840 -0.125 0.000 0.775 237 L CB -0.344 41.482 42.059 -0.388 0.000 0.913 237 L HN 0.419 nan 8.230 nan 0.000 0.440 238 F N 0.444 120.373 119.950 -0.036 0.000 2.494 238 F HA -0.149 4.394 4.527 0.026 0.000 0.298 238 F C 2.176 177.961 175.800 -0.025 0.000 1.106 238 F CA 0.983 58.974 58.000 -0.014 0.000 1.452 238 F CB -0.565 38.448 39.000 0.020 0.000 1.085 238 F HN -0.034 nan 8.300 nan 0.000 0.569 239 K N -0.887 119.519 120.400 0.011 0.000 2.504 239 K HA -0.066 4.276 4.320 0.036 0.000 0.195 239 K C -0.485 175.793 176.600 -0.537 0.000 1.036 239 K CA 0.680 56.778 56.287 -0.315 0.000 0.984 239 K CB -0.066 32.090 32.500 -0.574 0.000 0.788 239 K HN 0.271 nan 8.250 nan 0.000 0.488 240 Y N 0.399 120.720 120.300 0.035 0.000 2.562 240 Y HA 0.187 4.757 4.550 0.033 0.000 0.363 240 Y C -1.818 174.122 175.900 0.067 0.000 0.991 240 Y CA -1.840 56.276 58.100 0.026 0.000 1.121 240 Y CB 0.899 39.346 38.460 -0.021 0.000 1.159 240 Y HN 0.019 nan 8.280 nan 0.000 0.651 241 P HA 0.112 nan 4.420 nan 0.000 0.257 241 P C 1.376 178.798 177.300 0.202 0.000 1.241 241 P CA 0.475 63.749 63.100 0.290 0.000 0.816 241 P CB 0.604 32.471 31.700 0.279 0.000 1.150 242 G N 0.502 109.394 108.800 0.154 0.000 2.776 242 G HA2 0.044 4.025 3.960 0.036 0.000 0.209 242 G HA3 0.044 4.025 3.960 0.036 0.000 0.209 242 G C 1.157 176.120 174.900 0.105 0.000 1.145 242 G CA 0.436 45.602 45.100 0.110 0.000 0.791 242 G HN 0.416 nan 8.290 nan 0.000 0.530 243 G N -1.436 107.441 108.800 0.127 0.000 3.575 243 G HA2 0.447 4.429 3.960 0.036 0.000 0.273 243 G HA3 0.447 4.429 3.960 0.036 0.000 0.273 243 G C 0.869 175.838 174.900 0.115 0.000 1.053 243 G CA 0.302 45.461 45.100 0.098 0.000 0.803 243 G HN 1.040 nan 8.290 nan 0.000 0.528 244 G N -0.315 108.576 108.800 0.151 0.000 2.624 244 G HA2 -0.244 3.738 3.960 0.036 0.000 0.190 244 G HA3 -0.244 3.738 3.960 0.036 0.000 0.190 244 G C 0.909 175.992 174.900 0.306 0.000 1.008 244 G CA 0.341 45.553 45.100 0.186 0.000 0.731 244 G HN 0.284 nan 8.290 nan 0.000 0.478 245 F N 2.276 122.312 119.950 0.142 0.000 2.367 245 F HA 0.278 4.826 4.527 0.035 0.000 0.298 245 F C 2.381 178.304 175.800 0.204 0.000 1.094 245 F CA 1.922 60.039 58.000 0.194 0.000 1.409 245 F CB 0.022 39.062 39.000 0.067 0.000 1.064 245 F HN 0.188 nan 8.300 nan 0.000 0.528 246 K N 0.452 120.898 120.400 0.077 0.000 2.059 246 K HA -0.251 4.091 4.320 0.036 0.000 0.212 246 K C 1.560 178.060 176.600 -0.167 0.000 1.050 246 K CA 2.254 58.513 56.287 -0.046 0.000 0.927 246 K CB -0.488 32.018 32.500 0.010 0.000 0.714 246 K HN 0.215 nan 8.250 nan 0.000 0.447 247 D N -0.059 120.236 120.400 -0.175 0.000 2.144 247 D HA -0.135 4.527 4.640 0.036 0.000 0.199 247 D C 1.803 177.843 176.300 -0.434 0.000 0.984 247 D CA 1.034 54.855 54.000 -0.299 0.000 0.834 247 D CB -0.376 40.209 40.800 -0.358 0.000 0.955 247 D HN 0.251 nan 8.370 nan 0.000 0.465 248 F N 1.109 120.838 119.950 -0.368 0.000 2.269 248 F HA -0.149 4.401 4.527 0.038 0.000 0.301 248 F C 2.603 178.098 175.800 -0.508 0.000 1.082 248 F CA 1.278 59.008 58.000 -0.449 0.000 1.360 248 F CB -0.767 37.943 39.000 -0.485 0.000 1.041 248 F HN -0.007 nan 8.300 nan 0.000 0.512 249 T N -1.497 112.800 114.554 -0.428 0.000 3.007 249 T HA -0.205 4.166 4.350 0.036 0.000 0.270 249 T C 2.064 176.658 174.700 -0.176 0.000 1.107 249 T CA 0.777 62.697 62.100 -0.300 0.000 1.118 249 T CB -0.537 68.203 68.868 -0.214 0.000 0.889 249 T HN 0.333 nan 8.240 nan 0.000 0.506 250 R N 0.401 120.784 120.500 -0.194 0.000 2.159 250 R HA -0.073 4.289 4.340 0.036 0.000 0.237 250 R C 2.134 178.344 176.300 -0.150 0.000 1.131 250 R CA 1.219 57.226 56.100 -0.156 0.000 0.982 250 R CB -0.655 29.538 30.300 -0.180 0.000 0.868 250 R HN 0.460 nan 8.270 nan 0.000 0.453 251 I N 1.385 121.831 120.570 -0.206 0.000 2.657 251 I HA -0.158 4.034 4.170 0.036 0.000 0.261 251 I C 1.959 177.991 176.117 -0.141 0.000 1.212 251 I CA 1.041 62.181 61.300 -0.266 0.000 1.453 251 I CB -0.248 37.498 38.000 -0.423 0.000 1.092 251 I HN 0.260 nan 8.210 nan 0.000 0.452 252 A N -0.369 122.404 122.820 -0.079 0.000 2.070 252 A HA -0.208 4.134 4.320 0.036 0.000 0.220 252 A C 2.254 179.834 177.584 -0.007 0.000 1.159 252 A CA 1.544 53.569 52.037 -0.020 0.000 0.656 252 A CB -0.480 18.505 19.000 -0.025 0.000 0.800 252 A HN 0.479 nan 8.150 nan 0.000 0.453 253 K N -0.073 120.312 120.400 -0.025 0.000 2.367 253 K HA 0.177 4.518 4.320 0.036 0.000 0.194 253 K C 0.135 176.748 176.600 0.020 0.000 1.027 253 K CA -0.076 56.197 56.287 -0.023 0.000 1.075 253 K CB 0.338 32.807 32.500 -0.052 0.000 0.845 253 K HN 0.283 nan 8.250 nan 0.000 0.529 254 S N 1.725 117.467 115.700 0.070 0.000 2.576 254 S HA -0.016 4.475 4.470 0.036 0.000 0.276 254 S C -0.263 174.488 174.600 0.253 0.000 1.339 254 S CA -0.389 57.932 58.200 0.201 0.000 1.039 254 S CB 0.696 63.993 63.200 0.162 0.000 0.902 254 S HN 0.158 nan 8.310 nan 0.000 0.516 255 D N 2.460 123.039 120.400 0.299 0.000 2.339 255 D HA 0.283 4.944 4.640 0.036 0.000 0.241 255 D C -1.780 174.680 176.300 0.267 0.000 1.183 255 D CA -2.258 51.856 54.000 0.191 0.000 0.859 255 D CB 1.271 42.113 40.800 0.069 0.000 1.067 255 D HN 0.071 nan 8.370 nan 0.000 0.484 256 P HA -0.106 nan 4.420 nan 0.000 0.215 256 P C 1.330 178.668 177.300 0.064 0.000 1.153 256 P CA 0.732 63.915 63.100 0.138 0.000 0.853 256 P CB 0.257 32.007 31.700 0.084 0.000 0.788 257 I N -1.515 119.071 120.570 0.026 0.000 2.179 257 I HA -0.200 3.992 4.170 0.036 0.000 0.242 257 I C 2.580 178.650 176.117 -0.078 0.000 1.088 257 I CA 1.617 62.904 61.300 -0.022 0.000 1.357 257 I CB -1.085 36.901 38.000 -0.024 0.000 1.051 257 I HN -0.072 nan 8.210 nan 0.000 0.409 258 M N -0.883 118.651 119.600 -0.110 0.000 2.108 258 M HA -0.256 4.246 4.480 0.036 0.000 0.261 258 M C 2.271 178.307 176.300 -0.439 0.000 1.066 258 M CA 2.121 57.254 55.300 -0.279 0.000 1.107 258 M CB -0.255 32.151 32.600 -0.323 0.000 1.356 258 M HN 0.282 nan 8.290 nan 0.000 0.406 259 W N 0.177 121.327 121.300 -0.250 0.000 2.418 259 W HA -0.064 4.619 4.660 0.037 0.000 0.292 259 W C 2.570 178.799 176.519 -0.484 0.000 1.213 259 W CA 1.166 58.229 57.345 -0.470 0.000 1.283 259 W CB -0.423 28.824 29.460 -0.355 0.000 1.119 259 W HN 0.259 nan 8.180 nan 0.000 0.542 260 R N 0.893 121.369 120.500 -0.040 0.000 2.113 260 R HA -0.229 4.133 4.340 0.036 0.000 0.244 260 R C 1.466 177.739 176.300 -0.044 0.000 1.142 260 R CA 2.478 58.586 56.100 0.015 0.000 0.953 260 R CB -0.664 29.636 30.300 -0.001 0.000 0.860 260 R HN 0.064 nan 8.270 nan 0.000 0.438 261 D N 0.315 120.628 120.400 -0.145 0.000 2.097 261 D HA -0.124 4.538 4.640 0.036 0.000 0.195 261 D C 1.996 178.163 176.300 -0.222 0.000 0.989 261 D CA 1.442 55.335 54.000 -0.177 0.000 0.827 261 D CB -0.200 40.463 40.800 -0.228 0.000 0.966 261 D HN 0.332 nan 8.370 nan 0.000 0.456 262 I N 0.209 120.547 120.570 -0.388 0.000 2.142 262 I HA -0.283 3.909 4.170 0.036 0.000 0.240 262 I C 2.106 178.108 176.117 -0.191 0.000 1.078 262 I CA 0.812 61.831 61.300 -0.469 0.000 1.343 262 I CB -0.251 37.191 38.000 -0.930 0.000 1.046 262 I HN -0.087 nan 8.210 nan 0.000 0.405 263 F N 0.877 120.809 119.950 -0.030 0.000 2.126 263 F HA -0.217 4.329 4.527 0.033 0.000 0.299 263 F C 2.315 178.129 175.800 0.023 0.000 1.096 263 F CA 1.397 59.426 58.000 0.048 0.000 1.255 263 F CB -1.085 37.963 39.000 0.081 0.000 0.997 263 F HN -0.001 nan 8.300 nan 0.000 0.479 264 L N -0.867 120.458 121.223 0.170 0.000 2.095 264 L HA -0.130 4.232 4.340 0.036 0.000 0.204 264 L C 2.374 179.280 176.870 0.060 0.000 1.080 264 L CA 1.237 56.134 54.840 0.096 0.000 0.759 264 L CB -0.617 41.472 42.059 0.050 0.000 0.914 264 L HN 0.018 nan 8.230 nan 0.000 0.439 265 E N 0.645 120.855 120.200 0.015 0.000 2.153 265 E HA -0.224 4.148 4.350 0.036 0.000 0.194 265 E C 1.374 178.012 176.600 0.065 0.000 0.988 265 E CA 0.953 57.357 56.400 0.006 0.000 0.811 265 E CB 0.037 29.700 29.700 -0.062 0.000 0.746 265 E HN 0.205 nan 8.360 nan 0.000 0.466 266 N N 0.089 118.852 118.700 0.104 0.000 2.376 266 N HA 0.033 4.795 4.740 0.036 0.000 0.249 266 N C 0.664 176.298 175.510 0.206 0.000 1.140 266 N CA 0.011 53.173 53.050 0.187 0.000 0.870 266 N CB 0.021 38.678 38.487 0.284 0.000 1.124 266 N HN 0.106 nan 8.380 nan 0.000 0.505 267 K N 0.303 120.797 120.400 0.156 0.000 2.044 267 K HA -0.191 4.151 4.320 0.036 0.000 0.210 267 K C 1.448 178.132 176.600 0.139 0.000 1.049 267 K CA 1.365 57.738 56.287 0.143 0.000 0.927 267 K CB 0.065 32.626 32.500 0.101 0.000 0.713 267 K HN 0.342 nan 8.250 nan 0.000 0.443 268 E N 0.196 120.476 120.200 0.133 0.000 2.051 268 E HA -0.193 4.179 4.350 0.036 0.000 0.192 268 E C 1.656 178.351 176.600 0.159 0.000 0.991 268 E CA 1.701 58.178 56.400 0.128 0.000 0.799 268 E CB 0.015 29.785 29.700 0.118 0.000 0.748 268 E HN 0.419 nan 8.360 nan 0.000 0.449 269 N N -0.507 118.311 118.700 0.196 0.000 2.216 269 N HA -0.120 4.642 4.740 0.036 0.000 0.183 269 N C 1.742 177.370 175.510 0.196 0.000 1.017 269 N CA 0.978 54.161 53.050 0.221 0.000 0.861 269 N CB 0.123 38.761 38.487 0.251 0.000 0.986 269 N HN -0.033 nan 8.380 nan 0.000 0.428 270 V N 0.617 120.668 119.914 0.228 0.000 2.407 270 V HA -0.212 3.929 4.120 0.036 0.000 0.248 270 V C 2.134 178.311 176.094 0.138 0.000 1.055 270 V CA 1.315 63.752 62.300 0.229 0.000 1.049 270 V CB -0.365 31.636 31.823 0.297 0.000 0.662 270 V HN 0.324 nan 8.190 nan 0.000 0.455 271 M N -0.240 119.432 119.600 0.120 0.000 2.077 271 M HA -0.109 4.393 4.480 0.036 0.000 0.261 271 M C 2.066 178.430 176.300 0.107 0.000 1.070 271 M CA 1.533 56.888 55.300 0.092 0.000 1.125 271 M CB -1.096 31.552 32.600 0.081 0.000 1.339 271 M HN 0.201 nan 8.290 nan 0.000 0.409 272 K N -0.480 119.996 120.400 0.128 0.000 2.052 272 K HA -0.243 4.099 4.320 0.036 0.000 0.215 272 K C 1.920 178.600 176.600 0.134 0.000 1.053 272 K CA 2.034 58.408 56.287 0.146 0.000 0.934 272 K CB -0.555 32.070 32.500 0.209 0.000 0.717 272 K HN 0.395 nan 8.250 nan 0.000 0.450 273 A N 1.215 124.101 122.820 0.110 0.000 1.908 273 A HA -0.179 4.163 4.320 0.036 0.000 0.218 273 A C 2.137 179.801 177.584 0.135 0.000 1.181 273 A CA 1.545 53.632 52.037 0.083 0.000 0.627 273 A CB -0.617 18.416 19.000 0.055 0.000 0.818 273 A HN 0.250 nan 8.150 nan 0.000 0.445 274 I N -0.069 120.577 120.570 0.126 0.000 2.315 274 I HA -0.203 3.989 4.170 0.036 0.000 0.248 274 I C 2.311 178.548 176.117 0.200 0.000 1.117 274 I CA 1.246 62.640 61.300 0.157 0.000 1.404 274 I CB -0.442 37.609 38.000 0.084 0.000 1.071 274 I HN 0.383 nan 8.210 nan 0.000 0.419 275 E N 1.000 121.284 120.200 0.140 0.000 2.106 275 E HA -0.144 4.227 4.350 0.036 0.000 0.192 275 E C 2.255 178.924 176.600 0.115 0.000 0.984 275 E CA 1.436 57.906 56.400 0.115 0.000 0.806 275 E CB -0.603 29.150 29.700 0.088 0.000 0.750 275 E HN 0.548 nan 8.360 nan 0.000 0.458 276 G N 0.819 109.699 108.800 0.133 0.000 2.408 276 G HA2 -0.242 3.740 3.960 0.036 0.000 0.217 276 G HA3 -0.242 3.740 3.960 0.036 0.000 0.217 276 G C 1.428 176.411 174.900 0.139 0.000 1.150 276 G CA 0.400 45.571 45.100 0.119 0.000 0.776 276 G HN 0.250 nan 8.290 nan 0.000 0.542 277 F N 1.653 121.633 119.950 0.050 0.000 2.126 277 F HA -0.033 4.516 4.527 0.036 0.000 0.299 277 F C 2.545 178.381 175.800 0.060 0.000 1.096 277 F CA 1.956 59.989 58.000 0.055 0.000 1.255 277 F CB -0.088 38.942 39.000 0.049 0.000 0.997 277 F HN 0.256 nan 8.300 nan 0.000 0.479 278 E N 0.080 120.281 120.200 0.003 0.000 2.150 278 E HA -0.198 4.174 4.350 0.036 0.000 0.193 278 E C 2.112 178.654 176.600 -0.096 0.000 0.985 278 E CA 1.242 57.589 56.400 -0.087 0.000 0.814 278 E CB -0.088 29.637 29.700 0.041 0.000 0.752 278 E HN 0.467 nan 8.360 nan 0.000 0.466 279 K N 0.321 120.699 120.400 -0.035 0.000 2.026 279 K HA -0.071 4.271 4.320 0.036 0.000 0.208 279 K C 2.402 179.002 176.600 -0.001 0.000 1.048 279 K CA 1.219 57.498 56.287 -0.013 0.000 0.929 279 K CB -0.128 32.379 32.500 0.011 0.000 0.713 279 K HN -0.074 nan 8.250 nan 0.000 0.439 280 S N 1.534 117.222 115.700 -0.020 0.000 2.370 280 S HA -0.114 4.378 4.470 0.036 0.000 0.226 280 S C 1.834 176.431 174.600 -0.005 0.000 1.033 280 S CA 0.952 59.182 58.200 0.051 0.000 1.011 280 S CB -0.173 63.041 63.200 0.024 0.000 0.852 280 S HN 0.241 nan 8.310 nan 0.000 0.457 281 L N 1.402 122.476 121.223 -0.249 0.000 2.044 281 L HA -0.117 4.244 4.340 0.036 0.000 0.205 281 L C 1.925 178.712 176.870 -0.138 0.000 1.075 281 L CA 1.303 55.978 54.840 -0.275 0.000 0.747 281 L CB -0.679 41.102 42.059 -0.463 0.000 0.903 281 L HN 0.408 nan 8.230 nan 0.000 0.435 282 N N -1.226 117.419 118.700 -0.092 0.000 2.061 282 N HA -0.311 4.450 4.740 0.036 0.000 0.193 282 N C 1.800 177.321 175.510 0.019 0.000 1.030 282 N CA 1.508 54.537 53.050 -0.035 0.000 0.856 282 N CB -0.334 38.141 38.487 -0.019 0.000 1.023 282 N HN 0.461 nan 8.380 nan 0.000 0.424 283 H N 0.589 119.618 119.070 -0.068 0.000 2.290 283 H HA -0.152 4.425 4.556 0.036 0.000 0.298 283 H C 2.353 177.559 175.328 -0.204 0.000 1.087 283 H CA 1.226 57.237 56.048 -0.062 0.000 1.291 283 H CB -0.040 29.764 29.762 0.071 0.000 1.369 283 H HN 0.117 nan 8.280 nan 0.000 0.492 284 L N 1.616 122.645 121.223 -0.323 0.000 2.013 284 L HA -0.194 4.167 4.340 0.036 0.000 0.212 284 L C 2.288 178.963 176.870 -0.324 0.000 1.073 284 L CA 1.838 56.329 54.840 -0.581 0.000 0.753 284 L CB -0.568 41.216 42.059 -0.458 0.000 0.890 284 L HN 0.161 nan 8.230 nan 0.000 0.432 285 K N -0.470 119.818 120.400 -0.186 0.000 2.009 285 K HA -0.224 4.118 4.320 0.036 0.000 0.210 285 K C 2.009 178.547 176.600 -0.104 0.000 1.049 285 K CA 2.108 58.321 56.287 -0.123 0.000 0.929 285 K CB -0.300 32.151 32.500 -0.082 0.000 0.714 285 K HN 0.445 nan 8.250 nan 0.000 0.440 286 E N 0.708 120.864 120.200 -0.074 0.000 2.086 286 E HA -0.236 4.136 4.350 0.036 0.000 0.200 286 E C 2.064 178.623 176.600 -0.069 0.000 1.012 286 E CA 1.406 57.782 56.400 -0.041 0.000 0.812 286 E CB -0.217 29.496 29.700 0.022 0.000 0.743 286 E HN 0.232 nan 8.360 nan 0.000 0.453 287 L N 0.456 121.598 121.223 -0.134 0.000 2.042 287 L HA -0.222 4.140 4.340 0.036 0.000 0.210 287 L C 2.449 179.239 176.870 -0.132 0.000 1.076 287 L CA 0.999 55.742 54.840 -0.163 0.000 0.749 287 L CB -0.416 41.455 42.059 -0.313 0.000 0.893 287 L HN 0.171 nan 8.230 nan 0.000 0.432 288 I N -1.201 119.284 120.570 -0.141 0.000 2.252 288 I HA -0.237 3.954 4.170 0.036 0.000 0.245 288 I C 2.446 178.519 176.117 -0.072 0.000 1.102 288 I CA 0.907 62.144 61.300 -0.105 0.000 1.385 288 I CB -0.275 37.661 38.000 -0.106 0.000 1.064 288 I HN -0.022 nan 8.210 nan 0.000 0.414 289 V N 0.951 120.826 119.914 -0.064 0.000 2.261 289 V HA -0.249 3.892 4.120 0.036 0.000 0.246 289 V C 2.383 178.454 176.094 -0.038 0.000 1.047 289 V CA 1.851 64.123 62.300 -0.046 0.000 1.015 289 V CB -0.679 31.121 31.823 -0.039 0.000 0.642 289 V HN 0.371 nan 8.190 nan 0.000 0.446 290 R N -0.077 120.401 120.500 -0.038 0.000 2.328 290 R HA -0.057 4.305 4.340 0.036 0.000 0.207 290 R C 0.426 176.708 176.300 -0.031 0.000 1.056 290 R CA 0.294 56.377 56.100 -0.029 0.000 1.016 290 R CB -0.375 29.912 30.300 -0.023 0.000 0.872 290 R HN 0.609 nan 8.270 nan 0.000 0.471 291 E N -0.218 119.958 120.200 -0.041 0.000 2.183 291 E HA -0.221 4.151 4.350 0.036 0.000 0.196 291 E C -0.653 175.926 176.600 -0.035 0.000 1.364 291 E CA 0.256 56.632 56.400 -0.040 0.000 0.700 291 E CB -0.927 28.754 29.700 -0.032 0.000 1.106 291 E HN 0.442 nan 8.360 nan 0.000 0.347 292 A N 1.502 124.297 122.820 -0.043 0.000 2.990 292 A HA 0.108 4.450 4.320 0.036 0.000 0.282 292 A C 1.191 178.755 177.584 -0.034 0.000 1.688 292 A CA 0.011 52.028 52.037 -0.033 0.000 1.391 292 A CB -0.022 18.957 19.000 -0.036 0.000 1.112 292 A HN 0.405 nan 8.150 nan 0.000 0.588 293 E N 0.881 121.066 120.200 -0.026 0.000 2.065 293 E HA -0.256 4.116 4.350 0.036 0.000 0.201 293 E C 1.601 178.192 176.600 -0.016 0.000 1.016 293 E CA 2.063 58.450 56.400 -0.022 0.000 0.818 293 E CB 0.081 29.772 29.700 -0.016 0.000 0.749 293 E HN 0.857 nan 8.360 nan 0.000 0.453 294 E N 0.608 120.803 120.200 -0.008 0.000 2.076 294 E HA -0.140 4.232 4.350 0.036 0.000 0.190 294 E C 1.923 178.528 176.600 0.008 0.000 0.979 294 E CA 0.682 57.083 56.400 0.001 0.000 0.807 294 E CB -0.312 29.391 29.700 0.005 0.000 0.761 294 E HN 0.418 nan 8.360 nan 0.000 0.454 295 E N 1.320 121.523 120.200 0.005 0.000 2.070 295 E HA -0.201 4.171 4.350 0.036 0.000 0.197 295 E C 2.225 178.830 176.600 0.008 0.000 1.004 295 E CA 0.935 57.344 56.400 0.016 0.000 0.805 295 E CB -0.302 29.405 29.700 0.011 0.000 0.744 295 E HN 0.062 nan 8.360 nan 0.000 0.451 296 L N 1.364 122.564 121.223 -0.038 0.000 1.989 296 L HA -0.169 4.192 4.340 0.036 0.000 0.211 296 L C 2.419 179.296 176.870 0.013 0.000 1.071 296 L CA 1.432 56.233 54.840 -0.066 0.000 0.749 296 L CB -0.764 41.235 42.059 -0.101 0.000 0.890 296 L HN -0.031 nan 8.230 nan 0.000 0.431 297 V N -0.366 119.556 119.914 0.012 0.000 2.282 297 V HA -0.348 3.794 4.120 0.036 0.000 0.249 297 V C 2.700 178.824 176.094 0.050 0.000 1.057 297 V CA 2.117 64.433 62.300 0.028 0.000 1.032 297 V CB -0.427 31.404 31.823 0.014 0.000 0.645 297 V HN 0.526 nan 8.190 nan 0.000 0.447 298 E N -1.109 119.123 120.200 0.052 0.000 2.110 298 E HA -0.256 4.116 4.350 0.036 0.000 0.193 298 E C 1.968 178.619 176.600 0.085 0.000 0.988 298 E CA 1.757 58.191 56.400 0.057 0.000 0.804 298 E CB -0.441 29.288 29.700 0.049 0.000 0.745 298 E HN 0.769 nan 8.360 nan 0.000 0.458 299 Y N -0.325 119.951 120.300 -0.040 0.000 2.181 299 Y HA -0.221 4.350 4.550 0.036 0.000 0.288 299 Y C 1.636 177.513 175.900 -0.039 0.000 1.146 299 Y CA 1.064 59.131 58.100 -0.055 0.000 1.164 299 Y CB -0.050 38.318 38.460 -0.152 0.000 0.982 299 Y HN 0.067 nan 8.280 nan 0.000 0.515 300 L N 1.118 122.505 121.223 0.273 0.000 2.056 300 L HA -0.173 4.189 4.340 0.036 0.000 0.207 300 L C 2.222 179.123 176.870 0.051 0.000 1.078 300 L CA 1.646 56.588 54.840 0.169 0.000 0.749 300 L CB -0.995 41.142 42.059 0.129 0.000 0.901 300 L HN 0.215 nan 8.230 nan 0.000 0.433 301 K N -0.697 119.725 120.400 0.036 0.000 2.097 301 K HA -0.220 4.122 4.320 0.036 0.000 0.206 301 K C 2.005 178.595 176.600 -0.016 0.000 1.049 301 K CA 1.284 57.577 56.287 0.010 0.000 0.933 301 K CB -0.033 32.474 32.500 0.013 0.000 0.717 301 K HN 0.159 nan 8.250 nan 0.000 0.442 302 E N 0.948 121.125 120.200 -0.038 0.000 2.110 302 E HA -0.134 4.238 4.350 0.036 0.000 0.193 302 E C 1.798 178.350 176.600 -0.081 0.000 0.988 302 E CA 0.800 57.162 56.400 -0.063 0.000 0.804 302 E CB 0.049 29.696 29.700 -0.089 0.000 0.745 302 E HN -0.014 nan 8.360 nan 0.000 0.458 303 V N 0.824 120.674 119.914 -0.108 0.000 2.307 303 V HA -0.230 3.912 4.120 0.036 0.000 0.245 303 V C 2.422 178.492 176.094 -0.040 0.000 1.045 303 V CA 2.034 64.277 62.300 -0.094 0.000 1.024 303 V CB -0.515 31.242 31.823 -0.110 0.000 0.651 303 V HN 0.315 nan 8.190 nan 0.000 0.449 304 K N 0.257 120.645 120.400 -0.021 0.000 2.020 304 K HA -0.225 4.117 4.320 0.036 0.000 0.212 304 K C 2.080 178.671 176.600 -0.014 0.000 1.050 304 K CA 2.233 58.515 56.287 -0.009 0.000 0.929 304 K CB -0.355 32.146 32.500 0.001 0.000 0.714 304 K HN 0.435 nan 8.250 nan 0.000 0.443 305 I N 0.794 121.353 120.570 -0.018 0.000 2.264 305 I HA -0.255 3.937 4.170 0.036 0.000 0.248 305 I C 2.427 178.533 176.117 -0.020 0.000 1.111 305 I CA 0.991 62.281 61.300 -0.017 0.000 1.382 305 I CB -0.208 37.781 38.000 -0.017 0.000 1.060 305 I HN 0.128 nan 8.210 nan 0.000 0.418 306 K N 0.884 121.268 120.400 -0.027 0.000 2.116 306 K HA -0.108 4.233 4.320 0.036 0.000 0.203 306 K C 2.116 178.701 176.600 -0.024 0.000 1.052 306 K CA 1.071 57.341 56.287 -0.028 0.000 0.952 306 K CB -0.234 32.242 32.500 -0.039 0.000 0.729 306 K HN -0.047 nan 8.250 nan 0.000 0.446 307 R N 0.365 120.851 120.500 -0.022 0.000 2.092 307 R HA 0.106 4.467 4.340 0.036 0.000 0.231 307 R C 0.732 177.022 176.300 -0.017 0.000 1.119 307 R CA 1.052 57.141 56.100 -0.019 0.000 0.970 307 R CB -0.367 29.924 30.300 -0.014 0.000 0.864 307 R HN 0.170 nan 8.270 nan 0.000 0.440 308 M N 0.000 119.591 119.600 -0.015 0.000 2.572 308 M HA 0.000 4.502 4.480 0.036 0.000 0.227 308 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 308 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 308 M HN 0.000 nan 8.290 nan 0.000 0.411