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 3co4_1_A DATA FIRST_RESID 45 DATA SEQUENCE SLKVVIGYLA LDDWEFESLF PTIEWKYLTH INASFARVKA DGTLNINPVR DATA SEQUENCE KRIESVRETA HKHNVKILIS LAKNSPGEFT TAINDPKARK ELIQQIIAFT DATA SEQUENCE KEYKLDGFDI DYEEYDNWDK NFPSLLVFAR GLYLAKEKNX LXTCAVNSRW DATA SEQUENCE LNYGTEWEQY FDYINLXSYD RGAFTDKPVQ HASYDDFVKD LKYWNEQCRA DATA SEQUENCE SKSKIVGGLP FYGYSWEESL QGAVDDVRGI RYSGILKHLG NEAADKDNIG DATA SEQUENCE KTYYNGRPTI ANKCKFIKEN DYAGVXIWQL FQDAHNDNYD LKLINVVGRE DATA SEQUENCE XXEEGHHHHH H 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 45 S HA 0.000 nan 4.470 nan 0.000 0.327 45 S C 0.000 174.636 174.600 0.060 0.000 1.055 45 S CA 0.000 58.225 58.200 0.041 0.000 1.107 45 S CB 0.000 63.225 63.200 0.042 0.000 0.593 46 L N 3.549 124.820 121.223 0.080 0.000 2.410 46 L HA 0.366 4.852 4.340 0.243 0.000 0.273 46 L C 0.396 177.331 176.870 0.110 0.000 1.152 46 L CA -0.196 54.698 54.840 0.090 0.000 0.855 46 L CB 0.399 42.519 42.059 0.102 0.000 1.129 46 L HN 0.570 nan 8.230 nan 0.000 0.463 47 K N 2.615 123.068 120.400 0.088 0.000 2.154 47 K HA 0.541 5.006 4.320 0.243 0.000 0.264 47 K C -0.479 176.165 176.600 0.074 0.000 1.008 47 K CA -0.577 55.761 56.287 0.085 0.000 0.937 47 K CB 1.571 34.114 32.500 0.072 0.000 1.002 47 K HN 0.444 nan 8.250 nan 0.000 0.469 48 V N -2.015 117.920 119.914 0.035 0.000 3.102 48 V HA 0.679 4.944 4.120 0.243 0.000 0.312 48 V C -0.867 175.226 176.094 -0.001 0.000 1.135 48 V CA -0.957 61.342 62.300 -0.002 0.000 1.022 48 V CB 2.090 33.775 31.823 -0.229 0.000 1.056 48 V HN 0.417 nan 8.190 nan 0.000 0.436 49 V N 3.565 123.497 119.914 0.030 0.000 2.445 49 V HA 0.473 4.739 4.120 0.243 0.000 0.283 49 V C -0.478 175.628 176.094 0.019 0.000 1.014 49 V CA -0.103 62.212 62.300 0.024 0.000 0.852 49 V CB 1.267 33.119 31.823 0.049 0.000 1.021 49 V HN 0.793 nan 8.190 nan 0.000 0.435 50 I N 4.342 124.885 120.570 -0.045 0.000 2.306 50 I HA 0.555 4.870 4.170 0.243 0.000 0.288 50 I C 0.904 176.969 176.117 -0.088 0.000 1.036 50 I CA -0.145 61.109 61.300 -0.076 0.000 1.221 50 I CB 1.480 39.365 38.000 -0.192 0.000 1.385 50 I HN 0.658 nan 8.210 nan 0.000 0.472 51 G N 5.543 114.284 108.800 -0.098 0.000 2.335 51 G HA2 0.448 4.554 3.960 0.243 0.000 0.316 51 G HA3 0.448 4.554 3.960 0.243 0.000 0.316 51 G C -1.061 173.742 174.900 -0.161 0.000 1.129 51 G CA -0.292 44.722 45.100 -0.144 0.000 0.899 51 G HN 0.341 nan 8.290 nan 0.000 0.448 52 Y N 0.835 121.059 120.300 -0.126 0.000 2.346 52 Y HA 0.426 5.134 4.550 0.264 0.000 0.330 52 Y C 0.229 175.934 175.900 -0.326 0.000 1.178 52 Y CA -0.038 57.992 58.100 -0.118 0.000 1.331 52 Y CB 1.748 40.238 38.460 0.050 0.000 1.253 52 Y HN 0.389 nan 8.280 nan 0.000 0.529 53 L N 3.224 124.390 121.223 -0.094 0.000 2.441 53 L HA 0.655 5.141 4.340 0.243 0.000 0.270 53 L C -0.794 176.054 176.870 -0.037 0.000 0.973 53 L CA -0.621 54.097 54.840 -0.204 0.000 0.842 53 L CB 1.320 43.285 42.059 -0.156 0.000 1.239 53 L HN 0.650 nan 8.230 nan 0.000 0.406 54 A N 4.634 127.469 122.820 0.025 0.000 2.376 54 A HA 0.379 4.845 4.320 0.243 0.000 0.298 54 A C 0.731 178.466 177.584 0.251 0.000 1.271 54 A CA -0.255 51.835 52.037 0.088 0.000 0.926 54 A CB -0.031 19.012 19.000 0.071 0.000 1.141 54 A HN 0.781 nan 8.150 nan 0.000 0.539 55 L N 1.705 122.988 121.223 0.100 0.000 2.549 55 L HA -0.028 4.457 4.340 0.243 0.000 0.229 55 L C 1.260 177.968 176.870 -0.270 0.000 1.158 55 L CA 1.626 56.447 54.840 -0.032 0.000 0.842 55 L CB -0.250 41.731 42.059 -0.130 0.000 0.952 55 L HN 0.823 nan 8.230 nan 0.000 0.452 56 D N -2.822 117.470 120.400 -0.180 0.000 2.501 56 D HA 0.009 4.795 4.640 0.243 0.000 0.224 56 D C 0.324 176.398 176.300 -0.376 0.000 1.202 56 D CA -0.318 53.506 54.000 -0.294 0.000 0.829 56 D CB -0.318 40.326 40.800 -0.261 0.000 1.023 56 D HN 0.079 nan 8.370 nan 0.000 0.499 57 D N 0.336 120.607 120.400 -0.215 0.000 2.455 57 D HA -0.080 4.705 4.640 0.243 0.000 0.241 57 D C 0.590 176.740 176.300 -0.250 0.000 1.138 57 D CA -0.139 53.708 54.000 -0.255 0.000 0.877 57 D CB 0.698 41.422 40.800 -0.127 0.000 1.187 57 D HN 0.192 nan 8.370 nan 0.000 0.451 58 W N 2.008 123.286 121.300 -0.037 0.000 2.350 58 W HA -0.109 4.701 4.660 0.249 0.000 0.289 58 W C 1.893 178.367 176.519 -0.075 0.000 1.215 58 W CA 0.077 57.400 57.345 -0.037 0.000 1.236 58 W CB 0.018 29.470 29.460 -0.014 0.000 1.130 58 W HN 0.495 nan 8.180 nan 0.000 0.541 59 E N -0.330 119.896 120.200 0.043 0.000 2.437 59 E HA -0.031 4.464 4.350 0.243 0.000 0.189 59 E C 1.286 177.670 176.600 -0.359 0.000 1.054 59 E CA -0.255 56.077 56.400 -0.114 0.000 0.874 59 E CB -0.389 29.243 29.700 -0.112 0.000 1.011 59 E HN 0.256 nan 8.360 nan 0.000 0.474 60 F N 2.736 122.372 119.950 -0.525 0.000 2.025 60 F HA -0.299 4.369 4.527 0.234 0.000 0.297 60 F C 2.234 177.915 175.800 -0.199 0.000 1.132 60 F CA 1.750 59.403 58.000 -0.578 0.000 1.191 60 F CB 0.193 38.985 39.000 -0.346 0.000 0.963 60 F HN -0.041 nan 8.300 nan 0.000 0.481 61 E N -0.174 120.120 120.200 0.157 0.000 2.086 61 E HA -0.275 4.220 4.350 0.243 0.000 0.200 61 E C 2.415 179.021 176.600 0.009 0.000 1.012 61 E CA 1.624 58.104 56.400 0.133 0.000 0.812 61 E CB -1.047 28.732 29.700 0.133 0.000 0.743 61 E HN 0.433 nan 8.360 nan 0.000 0.453 62 S N -0.079 115.593 115.700 -0.046 0.000 2.371 62 S HA -0.040 4.576 4.470 0.243 0.000 0.224 62 S C 2.029 176.564 174.600 -0.110 0.000 1.029 62 S CA 0.675 58.832 58.200 -0.072 0.000 0.978 62 S CB -0.012 63.134 63.200 -0.090 0.000 0.833 62 S HN 0.167 nan 8.310 nan 0.000 0.466 63 L N -0.332 120.790 121.223 -0.169 0.000 2.416 63 L HA 0.199 4.684 4.340 0.243 0.000 0.216 63 L C 2.122 179.039 176.870 0.079 0.000 1.098 63 L CA 0.367 55.163 54.840 -0.073 0.000 0.840 63 L CB -0.534 41.515 42.059 -0.017 0.000 0.981 63 L HN 0.297 nan 8.230 nan 0.000 0.462 64 F N 2.849 122.698 119.950 -0.169 0.000 2.154 64 F HA -0.113 4.553 4.527 0.231 0.000 0.301 64 F C -0.628 175.136 175.800 -0.060 0.000 1.087 64 F CA 1.254 59.149 58.000 -0.175 0.000 1.274 64 F CB -1.222 37.378 39.000 -0.666 0.000 1.009 64 F HN 0.059 nan 8.300 nan 0.000 0.485 65 P HA -0.039 nan 4.420 nan 0.000 0.239 65 P C 0.962 178.188 177.300 -0.123 0.000 1.184 65 P CA 1.615 64.651 63.100 -0.105 0.000 0.760 65 P CB -0.362 31.342 31.700 0.006 0.000 0.884 66 T N -4.981 109.482 114.554 -0.151 0.000 3.054 66 T HA 0.144 4.640 4.350 0.243 0.000 0.255 66 T C 0.789 175.344 174.700 -0.241 0.000 1.035 66 T CA -0.235 61.791 62.100 -0.123 0.000 0.941 66 T CB -0.355 68.486 68.868 -0.046 0.000 1.026 66 T HN -0.206 nan 8.240 nan 0.000 0.533 67 I N 3.010 123.292 120.570 -0.481 0.000 2.821 67 I HA 0.112 4.428 4.170 0.243 0.000 0.294 67 I C 0.705 176.322 176.117 -0.834 0.000 1.210 67 I CA 0.201 61.002 61.300 -0.831 0.000 1.430 67 I CB -0.186 36.881 38.000 -1.555 0.000 1.356 67 I HN 0.298 nan 8.210 nan 0.000 0.563 68 E N 6.101 125.970 120.200 -0.551 0.000 1.856 68 E HA 0.066 4.561 4.350 0.243 0.000 0.263 68 E C 0.392 176.776 176.600 -0.360 0.000 1.137 68 E CA -0.047 56.141 56.400 -0.354 0.000 1.007 68 E CB -0.126 29.467 29.700 -0.178 0.000 1.117 68 E HN 0.414 nan 8.360 nan 0.000 0.438 69 W N 3.069 124.215 121.300 -0.257 0.000 2.364 69 W HA -0.190 4.609 4.660 0.230 0.000 0.281 69 W C 1.912 178.368 176.519 -0.106 0.000 1.219 69 W CA 1.115 58.323 57.345 -0.228 0.000 1.220 69 W CB -0.061 29.120 29.460 -0.465 0.000 1.127 69 W HN 0.476 nan 8.180 nan 0.000 0.556 70 K N -0.787 119.637 120.400 0.039 0.000 2.362 70 K HA -0.152 4.314 4.320 0.243 0.000 0.200 70 K C 0.727 177.375 176.600 0.081 0.000 1.046 70 K CA 1.158 57.444 56.287 -0.002 0.000 0.952 70 K CB -0.633 31.771 32.500 -0.159 0.000 0.753 70 K HN 0.151 nan 8.250 nan 0.000 0.466 71 Y N 1.307 121.627 120.300 0.035 0.000 2.524 71 Y HA 0.404 5.098 4.550 0.240 0.000 0.266 71 Y C 0.017 175.924 175.900 0.012 0.000 1.180 71 Y CA -0.889 57.220 58.100 0.014 0.000 1.244 71 Y CB 0.196 38.650 38.460 -0.011 0.000 1.125 71 Y HN -0.072 nan 8.280 nan 0.000 0.524 72 L N -0.501 120.826 121.223 0.174 0.000 2.381 72 L HA 0.393 4.878 4.340 0.243 0.000 0.268 72 L C 1.031 177.980 176.870 0.131 0.000 0.997 72 L CA -0.284 54.632 54.840 0.125 0.000 0.818 72 L CB 2.361 44.471 42.059 0.086 0.000 1.310 72 L HN -0.018 nan 8.230 nan 0.000 0.416 73 T N -3.400 111.220 114.554 0.110 0.000 2.978 73 T HA 0.252 4.748 4.350 0.243 0.000 0.248 73 T C 0.288 174.876 174.700 -0.187 0.000 1.018 73 T CA 0.197 62.307 62.100 0.016 0.000 1.026 73 T CB 0.119 69.047 68.868 0.099 0.000 1.032 73 T HN 0.555 nan 8.240 nan 0.000 0.485 74 H N 0.705 119.790 119.070 0.024 0.000 2.961 74 H HA 0.734 5.420 4.556 0.216 0.000 0.371 74 H C -0.928 174.407 175.328 0.012 0.000 1.190 74 H CA -1.264 54.798 56.048 0.024 0.000 1.138 74 H CB 1.831 31.564 29.762 -0.049 0.000 1.816 74 H HN 0.462 nan 8.280 nan 0.000 0.551 75 I N -0.847 119.821 120.570 0.164 0.000 2.619 75 I HA 0.560 4.876 4.170 0.243 0.000 0.292 75 I C -1.101 175.031 176.117 0.026 0.000 1.100 75 I CA -1.013 60.327 61.300 0.067 0.000 1.043 75 I CB 2.340 40.428 38.000 0.147 0.000 1.239 75 I HN 0.284 nan 8.210 nan 0.000 0.420 76 N N 4.638 123.267 118.700 -0.119 0.000 2.485 76 N HA 0.469 5.355 4.740 0.243 0.000 0.243 76 N C -0.255 175.251 175.510 -0.006 0.000 0.987 76 N CA -0.290 52.683 53.050 -0.127 0.000 0.940 76 N CB 1.934 40.097 38.487 -0.541 0.000 1.122 76 N HN 0.869 nan 8.380 nan 0.000 0.509 77 A N 1.822 124.683 122.820 0.069 0.000 2.484 77 A HA 0.120 4.586 4.320 0.243 0.000 0.268 77 A C 0.561 178.150 177.584 0.009 0.000 1.114 77 A CA 0.007 52.085 52.037 0.068 0.000 0.780 77 A CB -0.015 19.049 19.000 0.107 0.000 1.061 77 A HN 0.486 nan 8.150 nan 0.000 0.505 78 S N 3.185 118.827 115.700 -0.097 0.000 2.429 78 S HA 0.425 5.041 4.470 0.243 0.000 0.292 78 S C -0.653 173.715 174.600 -0.387 0.000 1.183 78 S CA 0.114 58.030 58.200 -0.473 0.000 1.088 78 S CB -0.950 61.934 63.200 -0.526 0.000 1.018 78 S HN 0.682 nan 8.310 nan 0.000 0.511 79 F N -0.443 119.620 119.950 0.188 0.000 2.038 79 F HA -0.212 4.464 4.527 0.247 0.000 0.355 79 F C 0.428 176.213 175.800 -0.024 0.000 1.120 79 F CA -0.193 57.859 58.000 0.088 0.000 1.182 79 F CB -1.812 37.245 39.000 0.094 0.000 1.830 79 F HN 0.556 nan 8.300 nan 0.000 0.738 80 A N 4.863 127.742 122.820 0.098 0.000 2.276 80 A HA 0.830 5.295 4.320 0.243 0.000 0.316 80 A C 0.199 177.758 177.584 -0.042 0.000 1.229 80 A CA -0.948 51.016 52.037 -0.121 0.000 0.851 80 A CB 0.902 19.663 19.000 -0.398 0.000 1.165 80 A HN 0.504 nan 8.150 nan 0.000 0.513 81 R N 1.832 122.295 120.500 -0.061 0.000 2.297 81 R HA 0.353 4.839 4.340 0.243 0.000 0.308 81 R C -0.590 175.604 176.300 -0.178 0.000 1.029 81 R CA -0.502 55.541 56.100 -0.096 0.000 0.929 81 R CB 1.224 31.485 30.300 -0.065 0.000 1.046 81 R HN 0.467 nan 8.270 nan 0.000 0.461 82 V N 4.605 124.342 119.914 -0.295 0.000 2.508 82 V HA 0.120 4.386 4.120 0.243 0.000 0.281 82 V C 0.764 176.701 176.094 -0.262 0.000 1.041 82 V CA -0.043 62.012 62.300 -0.408 0.000 1.016 82 V CB 0.526 31.788 31.823 -0.935 0.000 0.984 82 V HN 0.524 nan 8.190 nan 0.000 0.478 83 K N 3.183 123.470 120.400 -0.189 0.000 2.123 83 K HA 0.629 5.095 4.320 0.243 0.000 0.248 83 K C 1.266 177.805 176.600 -0.101 0.000 0.969 83 K CA -0.193 56.024 56.287 -0.117 0.000 0.882 83 K CB 1.430 33.881 32.500 -0.082 0.000 1.080 83 K HN 0.619 nan 8.250 nan 0.000 0.441 84 A N 1.557 124.339 122.820 -0.065 0.000 1.986 84 A HA -0.209 4.257 4.320 0.243 0.000 0.220 84 A C 1.285 178.844 177.584 -0.042 0.000 1.171 84 A CA 2.269 54.280 52.037 -0.044 0.000 0.640 84 A CB -0.647 18.335 19.000 -0.029 0.000 0.811 84 A HN 0.886 nan 8.150 nan 0.000 0.451 85 D N -2.694 117.680 120.400 -0.043 0.000 2.328 85 D HA 0.314 5.100 4.640 0.243 0.000 0.226 85 D C 1.127 177.404 176.300 -0.040 0.000 1.066 85 D CA 0.854 54.834 54.000 -0.034 0.000 0.861 85 D CB -0.526 40.259 40.800 -0.025 0.000 0.912 85 D HN 0.772 nan 8.370 nan 0.000 0.521 86 G N 0.009 108.771 108.800 -0.063 0.000 2.199 86 G HA2 -0.280 3.825 3.960 0.243 0.000 0.254 86 G HA3 -0.280 3.825 3.960 0.243 0.000 0.254 86 G C 0.546 175.407 174.900 -0.065 0.000 0.982 86 G CA 0.567 45.627 45.100 -0.068 0.000 0.632 86 G HN 0.809 nan 8.290 nan 0.000 0.529 87 T N -0.757 113.762 114.554 -0.059 0.000 2.874 87 T HA 0.728 5.224 4.350 0.243 0.000 0.281 87 T C 0.286 174.941 174.700 -0.074 0.000 0.994 87 T CA -0.691 61.382 62.100 -0.046 0.000 1.015 87 T CB 1.939 70.791 68.868 -0.026 0.000 1.028 87 T HN 0.588 nan 8.240 nan 0.000 0.523 88 L N 2.052 123.239 121.223 -0.060 0.000 2.329 88 L HA 0.461 4.947 4.340 0.243 0.000 0.279 88 L C 0.098 176.930 176.870 -0.062 0.000 1.014 88 L CA -1.141 53.645 54.840 -0.090 0.000 0.814 88 L CB 1.458 43.446 42.059 -0.119 0.000 1.257 88 L HN 0.712 nan 8.230 nan 0.000 0.424 89 N N 4.110 122.765 118.700 -0.075 0.000 2.469 89 N HA 0.204 5.090 4.740 0.243 0.000 0.239 89 N C 0.212 175.689 175.510 -0.054 0.000 1.053 89 N CA -0.414 52.608 53.050 -0.047 0.000 0.937 89 N CB 0.637 39.097 38.487 -0.045 0.000 1.163 89 N HN 0.650 nan 8.380 nan 0.000 0.509 90 I N -0.264 120.288 120.570 -0.029 0.000 3.891 90 I HA 0.338 4.654 4.170 0.243 0.000 0.331 90 I C 0.252 176.367 176.117 -0.002 0.000 1.406 90 I CA -0.389 60.891 61.300 -0.033 0.000 1.139 90 I CB -0.145 37.888 38.000 0.055 0.000 1.056 90 I HN 0.102 nan 8.210 nan 0.000 0.399 91 N N 3.109 121.803 118.700 -0.009 0.000 2.149 91 N HA -0.079 4.807 4.740 0.243 0.000 0.188 91 N C -0.649 174.835 175.510 -0.044 0.000 1.019 91 N CA 1.608 54.648 53.050 -0.018 0.000 0.857 91 N CB -1.116 37.362 38.487 -0.015 0.000 0.997 91 N HN 0.463 nan 8.380 nan 0.000 0.426 92 P HA 0.004 nan 4.420 nan 0.000 0.233 92 P C 0.989 178.235 177.300 -0.091 0.000 1.167 92 P CA 0.907 63.970 63.100 -0.063 0.000 0.770 92 P CB 0.239 31.933 31.700 -0.009 0.000 0.837 93 V N -3.956 115.916 119.914 -0.069 0.000 3.539 93 V HA 0.275 4.541 4.120 0.243 0.000 0.262 93 V C 2.566 178.598 176.094 -0.103 0.000 1.381 93 V CA 0.145 62.395 62.300 -0.083 0.000 1.060 93 V CB -0.719 31.093 31.823 -0.019 0.000 0.842 93 V HN -0.161 nan 8.190 nan 0.000 0.445 94 R N 1.583 122.050 120.500 -0.057 0.000 2.119 94 R HA -0.221 4.265 4.340 0.243 0.000 0.246 94 R C 2.180 178.409 176.300 -0.117 0.000 1.146 94 R CA 2.566 58.627 56.100 -0.065 0.000 0.962 94 R CB -0.261 30.052 30.300 0.022 0.000 0.863 94 R HN 0.597 nan 8.270 nan 0.000 0.442 95 K N -0.761 119.564 120.400 -0.125 0.000 2.288 95 K HA -0.062 4.404 4.320 0.243 0.000 0.201 95 K C 1.768 178.259 176.600 -0.182 0.000 1.048 95 K CA 1.069 57.277 56.287 -0.132 0.000 0.956 95 K CB 0.196 32.615 32.500 -0.134 0.000 0.746 95 K HN 0.204 nan 8.250 nan 0.000 0.461 96 R N -0.602 119.746 120.500 -0.253 0.000 2.487 96 R HA 0.144 4.630 4.340 0.243 0.000 0.272 96 R C 1.684 177.862 176.300 -0.205 0.000 0.928 96 R CA -0.151 55.778 56.100 -0.285 0.000 1.077 96 R CB 0.120 30.072 30.300 -0.579 0.000 1.265 96 R HN -0.002 nan 8.270 nan 0.000 0.537 97 I N 2.343 122.783 120.570 -0.218 0.000 2.194 97 I HA -0.285 4.031 4.170 0.243 0.000 0.246 97 I C 1.700 177.721 176.117 -0.161 0.000 1.093 97 I CA 1.882 63.059 61.300 -0.205 0.000 1.355 97 I CB 0.052 37.831 38.000 -0.369 0.000 1.046 97 I HN 0.160 nan 8.210 nan 0.000 0.413 98 E N -0.647 119.462 120.200 -0.151 0.000 2.051 98 E HA -0.223 4.273 4.350 0.243 0.000 0.192 98 E C 2.300 178.895 176.600 -0.008 0.000 0.991 98 E CA 1.490 57.880 56.400 -0.017 0.000 0.799 98 E CB -0.291 29.445 29.700 0.059 0.000 0.748 98 E HN 0.501 nan 8.360 nan 0.000 0.449 99 S N 0.133 115.826 115.700 -0.011 0.000 2.383 99 S HA -0.113 4.503 4.470 0.243 0.000 0.227 99 S C 2.111 176.762 174.600 0.086 0.000 1.026 99 S CA 0.772 58.994 58.200 0.037 0.000 0.981 99 S CB -0.040 63.180 63.200 0.034 0.000 0.818 99 S HN 0.050 nan 8.310 nan 0.000 0.472 100 V N 2.399 122.340 119.914 0.045 0.000 2.343 100 V HA -0.116 4.150 4.120 0.243 0.000 0.247 100 V C 2.669 178.841 176.094 0.130 0.000 1.051 100 V CA 2.121 64.528 62.300 0.178 0.000 1.036 100 V CB -0.775 31.128 31.823 0.133 0.000 0.654 100 V HN 0.496 nan 8.190 nan 0.000 0.451 101 R N 0.271 120.768 120.500 -0.006 0.000 2.081 101 R HA -0.203 4.283 4.340 0.243 0.000 0.235 101 R C 2.254 178.420 176.300 -0.225 0.000 1.131 101 R CA 2.042 58.037 56.100 -0.175 0.000 0.960 101 R CB -0.231 29.944 30.300 -0.209 0.000 0.856 101 R HN 0.640 nan 8.270 nan 0.000 0.436 102 E N -0.509 119.642 120.200 -0.082 0.000 2.058 102 E HA -0.161 4.335 4.350 0.243 0.000 0.194 102 E C 1.937 178.517 176.600 -0.034 0.000 0.997 102 E CA 1.973 58.353 56.400 -0.033 0.000 0.801 102 E CB -0.116 29.593 29.700 0.015 0.000 0.746 102 E HN 0.406 nan 8.360 nan 0.000 0.450 103 T N 1.052 115.598 114.554 -0.013 0.000 2.737 103 T HA -0.137 4.359 4.350 0.243 0.000 0.265 103 T C 2.050 176.497 174.700 -0.421 0.000 1.038 103 T CA 1.214 63.244 62.100 -0.117 0.000 1.144 103 T CB -0.299 68.596 68.868 0.046 0.000 0.866 103 T HN 0.265 nan 8.240 nan 0.000 0.434 104 A N 1.418 123.973 122.820 -0.443 0.000 1.865 104 A HA -0.227 4.239 4.320 0.243 0.000 0.217 104 A C 1.989 179.494 177.584 -0.132 0.000 1.191 104 A CA 1.902 53.647 52.037 -0.487 0.000 0.623 104 A CB -1.173 17.779 19.000 -0.080 0.000 0.826 104 A HN 0.708 nan 8.150 nan 0.000 0.444 105 H N -1.494 117.493 119.070 -0.138 0.000 2.421 105 H HA -0.112 4.527 4.556 0.139 0.000 0.298 105 H C 2.102 177.353 175.328 -0.127 0.000 1.087 105 H CA 1.283 57.274 56.048 -0.094 0.000 1.330 105 H CB 0.176 29.907 29.762 -0.051 0.000 1.388 105 H HN 0.382 nan 8.280 nan 0.000 0.526 106 K N 0.893 121.266 120.400 -0.045 0.000 2.211 106 K HA -0.110 4.356 4.320 0.243 0.000 0.203 106 K C 0.683 177.091 176.600 -0.320 0.000 1.050 106 K CA 1.282 57.462 56.287 -0.178 0.000 0.945 106 K CB -0.030 32.334 32.500 -0.227 0.000 0.732 106 K HN 0.416 nan 8.250 nan 0.000 0.451 107 H N -0.478 118.437 119.070 -0.259 0.000 2.507 107 H HA 0.306 5.004 4.556 0.237 0.000 0.294 107 H C -0.617 174.650 175.328 -0.101 0.000 1.064 107 H CA 0.088 56.014 56.048 -0.204 0.000 1.138 107 H CB -0.331 29.235 29.762 -0.327 0.000 1.515 107 H HN 0.259 nan 8.280 nan 0.000 0.547 108 N N -0.243 118.445 118.700 -0.019 0.000 2.727 108 N HA -0.160 4.726 4.740 0.243 0.000 0.249 108 N C -1.234 174.276 175.510 0.000 0.000 1.048 108 N CA 0.431 53.465 53.050 -0.027 0.000 0.714 108 N CB -0.894 37.574 38.487 -0.032 0.000 0.959 108 N HN 0.079 nan 8.380 nan 0.000 0.544 109 V N 0.200 120.140 119.914 0.043 0.000 2.459 109 V HA 0.309 4.575 4.120 0.243 0.000 0.295 109 V C 0.481 176.630 176.094 0.091 0.000 1.029 109 V CA -0.839 61.503 62.300 0.070 0.000 0.874 109 V CB 1.839 33.789 31.823 0.212 0.000 0.985 109 V HN 0.023 nan 8.190 nan 0.000 0.438 110 K N 4.298 124.678 120.400 -0.033 0.000 2.270 110 K HA 0.503 4.969 4.320 0.243 0.000 0.276 110 K C -0.526 176.174 176.600 0.168 0.000 1.023 110 K CA -0.128 56.193 56.287 0.057 0.000 0.955 110 K CB 1.939 34.393 32.500 -0.076 0.000 0.975 110 K HN 0.674 nan 8.250 nan 0.000 0.471 111 I N 3.067 123.771 120.570 0.223 0.000 2.436 111 I HA 0.279 4.595 4.170 0.243 0.000 0.289 111 I C -1.583 174.651 176.117 0.195 0.000 1.010 111 I CA -1.078 60.331 61.300 0.181 0.000 1.098 111 I CB 0.935 39.000 38.000 0.108 0.000 1.266 111 I HN 0.304 nan 8.210 nan 0.000 0.434 112 L N 7.910 129.244 121.223 0.185 0.000 2.354 112 L HA 0.528 5.014 4.340 0.243 0.000 0.269 112 L C -0.556 176.452 176.870 0.231 0.000 1.005 112 L CA -0.600 54.368 54.840 0.214 0.000 0.819 112 L CB 1.632 43.799 42.059 0.180 0.000 1.311 112 L HN 0.502 nan 8.230 nan 0.000 0.423 113 I N 0.929 121.687 120.570 0.314 0.000 2.325 113 I HA 0.429 4.745 4.170 0.243 0.000 0.291 113 I C 0.149 176.453 176.117 0.310 0.000 1.019 113 I CA 0.465 61.945 61.300 0.301 0.000 1.302 113 I CB 1.164 39.386 38.000 0.370 0.000 1.401 113 I HN 0.553 nan 8.210 nan 0.000 0.485 114 S N 6.999 122.874 115.700 0.291 0.000 2.525 114 S HA 0.722 5.338 4.470 0.243 0.000 0.278 114 S C -0.647 174.267 174.600 0.524 0.000 1.234 114 S CA -0.554 57.918 58.200 0.453 0.000 1.058 114 S CB 0.323 63.858 63.200 0.559 0.000 0.983 114 S HN 0.525 nan 8.310 nan 0.000 0.495 115 L N 3.620 125.159 121.223 0.527 0.000 2.346 115 L HA 0.884 5.370 4.340 0.243 0.000 0.276 115 L C -0.007 177.081 176.870 0.365 0.000 1.006 115 L CA -0.259 54.806 54.840 0.376 0.000 0.817 115 L CB 1.817 44.036 42.059 0.267 0.000 1.272 115 L HN 0.790 nan 8.230 nan 0.000 0.421 116 A N 2.035 124.920 122.820 0.108 0.000 2.594 116 A HA 0.659 5.124 4.320 0.243 0.000 0.291 116 A C -1.226 176.312 177.584 -0.077 0.000 1.105 116 A CA -0.899 51.133 52.037 -0.007 0.000 0.694 116 A CB 1.391 20.046 19.000 -0.575 0.000 1.291 116 A HN 0.661 nan 8.150 nan 0.000 0.410 117 K N 0.750 121.171 120.400 0.036 0.000 2.489 117 K HA -0.007 4.458 4.320 0.243 0.000 0.278 117 K C 0.317 176.847 176.600 -0.117 0.000 1.000 117 K CA 0.513 56.778 56.287 -0.038 0.000 1.012 117 K CB 0.390 32.886 32.500 -0.008 0.000 0.903 117 K HN 0.638 nan 8.250 nan 0.000 0.485 118 N N 1.314 119.942 118.700 -0.120 0.000 2.142 118 N HA -0.157 4.729 4.740 0.243 0.000 0.186 118 N C -0.344 175.123 175.510 -0.072 0.000 1.023 118 N CA 1.417 54.412 53.050 -0.092 0.000 0.852 118 N CB 0.257 38.692 38.487 -0.087 0.000 0.998 118 N HN 0.800 nan 8.380 nan 0.000 0.424 119 S N -2.369 113.290 115.700 -0.068 0.000 2.615 119 S HA 0.537 5.153 4.470 0.243 0.000 0.269 119 S C -3.073 171.490 174.600 -0.062 0.000 1.161 119 S CA -1.421 56.744 58.200 -0.059 0.000 0.817 119 S CB 1.444 64.619 63.200 -0.042 0.000 1.131 119 S HN -0.137 nan 8.310 nan 0.000 0.467 120 P HA 0.290 nan 4.420 nan 0.000 0.262 120 P C 1.142 178.412 177.300 -0.050 0.000 1.182 120 P CA 1.989 65.048 63.100 -0.068 0.000 0.761 120 P CB 0.059 31.727 31.700 -0.054 0.000 0.795 121 G N 2.822 111.588 108.800 -0.057 0.000 2.267 121 G HA2 -0.327 3.779 3.960 0.243 0.000 0.257 121 G HA3 -0.327 3.779 3.960 0.243 0.000 0.257 121 G C 1.168 176.065 174.900 -0.005 0.000 0.998 121 G CA 0.236 45.318 45.100 -0.029 0.000 0.620 121 G HN 0.537 nan 8.290 nan 0.000 0.529 122 E N -0.540 119.655 120.200 -0.009 0.000 2.106 122 E HA 0.024 4.520 4.350 0.243 0.000 0.192 122 E C 2.034 178.662 176.600 0.047 0.000 0.984 122 E CA 0.881 57.279 56.400 -0.005 0.000 0.806 122 E CB -0.106 29.569 29.700 -0.041 0.000 0.750 122 E HN 0.643 nan 8.360 nan 0.000 0.458 123 F N 1.447 121.339 119.950 -0.096 0.000 2.146 123 F HA -0.203 4.467 4.527 0.239 0.000 0.298 123 F C 2.451 178.256 175.800 0.008 0.000 1.096 123 F CA 1.069 59.034 58.000 -0.058 0.000 1.275 123 F CB 0.149 39.105 39.000 -0.075 0.000 1.008 123 F HN -0.027 nan 8.300 nan 0.000 0.480 124 T N -0.735 113.962 114.554 0.239 0.000 2.708 124 T HA -0.197 4.299 4.350 0.243 0.000 0.266 124 T C 1.772 176.514 174.700 0.070 0.000 1.037 124 T CA 1.971 64.160 62.100 0.149 0.000 1.146 124 T CB -0.659 68.250 68.868 0.068 0.000 0.865 124 T HN 0.260 nan 8.240 nan 0.000 0.435 125 T N 2.072 116.654 114.554 0.046 0.000 2.665 125 T HA -0.121 4.375 4.350 0.243 0.000 0.268 125 T C 2.368 177.070 174.700 0.004 0.000 1.035 125 T CA 1.335 63.444 62.100 0.014 0.000 1.151 125 T CB -0.644 68.225 68.868 0.003 0.000 0.862 125 T HN 0.452 nan 8.240 nan 0.000 0.438 126 A N 1.813 124.638 122.820 0.009 0.000 1.883 126 A HA -0.083 4.383 4.320 0.243 0.000 0.217 126 A C 2.324 179.879 177.584 -0.049 0.000 1.186 126 A CA 1.843 53.862 52.037 -0.030 0.000 0.624 126 A CB -0.825 18.131 19.000 -0.074 0.000 0.822 126 A HN 0.750 nan 8.150 nan 0.000 0.444 127 I N -3.519 117.015 120.570 -0.060 0.000 2.761 127 I HA -0.029 4.287 4.170 0.243 0.000 0.261 127 I C 1.362 177.441 176.117 -0.063 0.000 1.198 127 I CA 1.813 63.039 61.300 -0.124 0.000 1.482 127 I CB -0.384 37.463 38.000 -0.255 0.000 1.100 127 I HN 0.050 nan 8.210 nan 0.000 0.445 128 N N 0.978 119.654 118.700 -0.041 0.000 2.467 128 N HA -0.019 4.867 4.740 0.243 0.000 0.184 128 N C -0.299 175.200 175.510 -0.018 0.000 1.106 128 N CA 0.514 53.545 53.050 -0.031 0.000 0.892 128 N CB -0.099 38.374 38.487 -0.023 0.000 0.969 128 N HN 0.517 nan 8.380 nan 0.000 0.454 129 D N -0.861 119.530 120.400 -0.015 0.000 2.381 129 D HA 0.259 5.045 4.640 0.243 0.000 0.235 129 D C -1.877 174.421 176.300 -0.003 0.000 1.068 129 D CA -2.346 51.648 54.000 -0.009 0.000 0.832 129 D CB 1.715 42.509 40.800 -0.010 0.000 1.101 129 D HN -0.149 nan 8.370 nan 0.000 0.515 130 P HA -0.246 nan 4.420 nan 0.000 0.215 130 P C 0.954 178.261 177.300 0.011 0.000 1.163 130 P CA 2.007 65.112 63.100 0.008 0.000 0.894 130 P CB 0.067 31.770 31.700 0.005 0.000 0.791 131 K N -0.810 119.594 120.400 0.006 0.000 2.103 131 K HA 0.052 4.518 4.320 0.243 0.000 0.204 131 K C 2.137 178.741 176.600 0.006 0.000 1.052 131 K CA 1.529 57.820 56.287 0.006 0.000 0.945 131 K CB -1.067 31.434 32.500 0.002 0.000 0.722 131 K HN -0.033 nan 8.250 nan 0.000 0.443 132 A N 2.271 125.091 122.820 -0.001 0.000 1.969 132 A HA -0.129 4.336 4.320 0.243 0.000 0.218 132 A C 2.278 179.861 177.584 -0.002 0.000 1.169 132 A CA 1.337 53.369 52.037 -0.009 0.000 0.635 132 A CB -0.553 18.435 19.000 -0.020 0.000 0.810 132 A HN 0.444 nan 8.150 nan 0.000 0.445 133 R N 0.083 120.591 120.500 0.013 0.000 2.075 133 R HA -0.095 4.391 4.340 0.243 0.000 0.232 133 R C 1.908 178.269 176.300 0.102 0.000 1.126 133 R CA 1.747 57.880 56.100 0.055 0.000 0.963 133 R CB -0.250 30.090 30.300 0.068 0.000 0.858 133 R HN 0.466 nan 8.270 nan 0.000 0.435 134 K N -0.024 120.413 120.400 0.061 0.000 2.148 134 K HA -0.165 4.301 4.320 0.243 0.000 0.204 134 K C 2.005 178.629 176.600 0.039 0.000 1.050 134 K CA 1.453 57.770 56.287 0.049 0.000 0.942 134 K CB -0.034 32.482 32.500 0.026 0.000 0.724 134 K HN 0.141 nan 8.250 nan 0.000 0.446 135 E N 1.504 121.721 120.200 0.028 0.000 2.072 135 E HA -0.173 4.323 4.350 0.243 0.000 0.191 135 E C 1.820 178.434 176.600 0.023 0.000 0.985 135 E CA 0.766 57.176 56.400 0.017 0.000 0.801 135 E CB -0.185 29.518 29.700 0.004 0.000 0.750 135 E HN 0.118 nan 8.360 nan 0.000 0.452 136 L N 0.497 121.742 121.223 0.036 0.000 2.017 136 L HA -0.078 4.408 4.340 0.243 0.000 0.208 136 L C 2.189 179.122 176.870 0.105 0.000 1.073 136 L CA 1.723 56.593 54.840 0.050 0.000 0.745 136 L CB -0.564 41.516 42.059 0.033 0.000 0.894 136 L HN 0.294 nan 8.230 nan 0.000 0.432 137 I N -0.804 119.856 120.570 0.151 0.000 2.226 137 I HA -0.332 3.984 4.170 0.243 0.000 0.245 137 I C 2.507 178.607 176.117 -0.028 0.000 1.100 137 I CA 1.408 62.737 61.300 0.049 0.000 1.374 137 I CB -0.367 37.645 38.000 0.021 0.000 1.057 137 I HN 0.436 nan 8.210 nan 0.000 0.413 138 Q N 0.158 119.958 119.800 0.000 0.000 2.119 138 Q HA -0.208 4.277 4.340 0.243 0.000 0.201 138 Q C 2.249 178.252 176.000 0.006 0.000 0.972 138 Q CA 1.091 56.891 55.803 -0.005 0.000 0.847 138 Q CB -0.148 28.593 28.738 0.004 0.000 0.903 138 Q HN 0.573 nan 8.270 nan 0.000 0.433 139 Q N 0.469 120.279 119.800 0.016 0.000 2.084 139 Q HA -0.138 4.348 4.340 0.243 0.000 0.202 139 Q C 2.219 178.254 176.000 0.059 0.000 0.978 139 Q CA 1.074 56.902 55.803 0.041 0.000 0.844 139 Q CB -0.128 28.624 28.738 0.023 0.000 0.898 139 Q HN 0.464 nan 8.270 nan 0.000 0.426 140 I N 0.767 121.326 120.570 -0.019 0.000 2.142 140 I HA -0.283 4.033 4.170 0.243 0.000 0.240 140 I C 2.238 178.323 176.117 -0.054 0.000 1.078 140 I CA 0.867 62.115 61.300 -0.086 0.000 1.343 140 I CB -0.327 37.484 38.000 -0.314 0.000 1.046 140 I HN 0.177 nan 8.210 nan 0.000 0.405 141 I N 1.099 121.604 120.570 -0.108 0.000 2.226 141 I HA -0.263 4.053 4.170 0.243 0.000 0.245 141 I C 2.838 178.995 176.117 0.067 0.000 1.100 141 I CA 1.735 63.025 61.300 -0.016 0.000 1.374 141 I CB -1.648 36.336 38.000 -0.028 0.000 1.057 141 I HN 0.198 nan 8.210 nan 0.000 0.413 142 A N 0.398 123.257 122.820 0.064 0.000 1.898 142 A HA -0.238 4.228 4.320 0.243 0.000 0.216 142 A C 2.319 179.967 177.584 0.107 0.000 1.181 142 A CA 1.217 53.293 52.037 0.065 0.000 0.620 142 A CB -1.050 17.981 19.000 0.052 0.000 0.819 142 A HN 0.364 nan 8.150 nan 0.000 0.442 143 F N 1.339 121.320 119.950 0.052 0.000 2.134 143 F HA -0.153 4.504 4.527 0.217 0.000 0.299 143 F C 2.493 178.406 175.800 0.188 0.000 1.097 143 F CA 2.249 60.334 58.000 0.141 0.000 1.264 143 F CB -0.464 38.634 39.000 0.165 0.000 1.001 143 F HN 0.210 nan 8.300 nan 0.000 0.479 144 T N 0.500 115.270 114.554 0.360 0.000 2.746 144 T HA -0.197 4.299 4.350 0.243 0.000 0.267 144 T C 1.944 176.727 174.700 0.138 0.000 1.039 144 T CA 1.745 64.025 62.100 0.299 0.000 1.142 144 T CB -0.223 68.862 68.868 0.362 0.000 0.866 144 T HN 0.245 nan 8.240 nan 0.000 0.444 145 K N 0.671 121.119 120.400 0.079 0.000 2.025 145 K HA -0.097 4.369 4.320 0.243 0.000 0.207 145 K C 2.467 179.021 176.600 -0.077 0.000 1.049 145 K CA 1.380 57.677 56.287 0.016 0.000 0.933 145 K CB -0.148 32.356 32.500 0.007 0.000 0.714 145 K HN 0.412 nan 8.250 nan 0.000 0.438 146 E N 0.394 120.488 120.200 -0.177 0.000 2.070 146 E HA -0.220 4.276 4.350 0.243 0.000 0.197 146 E C 0.989 177.269 176.600 -0.533 0.000 1.004 146 E CA 1.521 57.685 56.400 -0.395 0.000 0.805 146 E CB -0.098 29.257 29.700 -0.575 0.000 0.744 146 E HN 0.332 nan 8.360 nan 0.000 0.451 147 Y N 0.535 120.674 120.300 -0.268 0.000 2.470 147 Y HA 0.295 4.978 4.550 0.222 0.000 0.284 147 Y C -0.134 175.694 175.900 -0.120 0.000 1.188 147 Y CA 0.209 58.160 58.100 -0.247 0.000 1.269 147 Y CB 0.165 38.366 38.460 -0.431 0.000 1.094 147 Y HN -0.055 nan 8.280 nan 0.000 0.518 148 K N 0.260 120.673 120.400 0.022 0.000 3.077 148 K HA -0.212 4.254 4.320 0.243 0.000 0.264 148 K C -0.520 176.161 176.600 0.135 0.000 1.008 148 K CA 0.242 56.574 56.287 0.075 0.000 0.740 148 K CB -2.154 30.389 32.500 0.072 0.000 1.273 148 K HN 0.364 nan 8.250 nan 0.000 0.477 149 L N 0.049 121.361 121.223 0.149 0.000 2.468 149 L HA 0.155 4.641 4.340 0.243 0.000 0.254 149 L C 1.527 178.531 176.870 0.222 0.000 1.171 149 L CA -0.445 54.507 54.840 0.187 0.000 0.809 149 L CB 0.382 42.579 42.059 0.230 0.000 1.155 149 L HN 0.102 nan 8.230 nan 0.000 0.473 150 D N 0.129 120.672 120.400 0.239 0.000 2.350 150 D HA 0.200 4.986 4.640 0.243 0.000 0.213 150 D C 0.661 177.056 176.300 0.158 0.000 1.031 150 D CA 0.527 54.644 54.000 0.196 0.000 0.861 150 D CB 1.174 42.095 40.800 0.201 0.000 0.926 150 D HN 0.732 nan 8.370 nan 0.000 0.520 151 G N 0.530 109.444 108.800 0.189 0.000 2.323 151 G HA2 0.369 4.475 3.960 0.243 0.000 0.291 151 G HA3 0.369 4.475 3.960 0.243 0.000 0.291 151 G C -1.854 173.192 174.900 0.243 0.000 1.278 151 G CA -0.899 44.267 45.100 0.110 0.000 0.860 151 G HN 0.080 nan 8.290 nan 0.000 0.504 152 F N -0.783 119.286 119.950 0.198 0.000 2.599 152 F HA 0.831 5.498 4.527 0.232 0.000 0.311 152 F C -1.245 174.701 175.800 0.244 0.000 1.076 152 F CA -1.340 56.793 58.000 0.221 0.000 0.937 152 F CB 2.334 41.462 39.000 0.214 0.000 1.282 152 F HN 0.549 nan 8.300 nan 0.000 0.460 153 D N 1.748 122.427 120.400 0.464 0.000 2.502 153 D HA 0.472 5.257 4.640 0.243 0.000 0.249 153 D C -1.215 175.409 176.300 0.541 0.000 1.092 153 D CA -0.369 53.879 54.000 0.413 0.000 0.839 153 D CB 1.428 42.423 40.800 0.325 0.000 1.264 153 D HN 0.536 nan 8.370 nan 0.000 0.511 154 I N 3.511 124.412 120.570 0.550 0.000 2.304 154 I HA 0.200 4.516 4.170 0.243 0.000 0.291 154 I C -0.076 176.370 176.117 0.548 0.000 1.018 154 I CA -0.393 61.282 61.300 0.625 0.000 1.260 154 I CB 1.039 39.459 38.000 0.700 0.000 1.390 154 I HN 0.485 nan 8.210 nan 0.000 0.475 155 D N 6.594 127.327 120.400 0.556 0.000 2.683 155 D HA 0.039 4.825 4.640 0.243 0.000 0.309 155 D C -0.640 175.869 176.300 0.348 0.000 1.238 155 D CA -0.488 53.764 54.000 0.421 0.000 0.936 155 D CB -0.042 40.984 40.800 0.377 0.000 1.001 155 D HN 0.313 nan 8.370 nan 0.000 0.505 156 Y N 1.496 121.913 120.300 0.194 0.000 2.486 156 Y HA 0.270 4.964 4.550 0.240 0.000 0.348 156 Y C 0.076 175.970 175.900 -0.010 0.000 1.000 156 Y CA 0.213 58.245 58.100 -0.112 0.000 1.253 156 Y CB 0.640 38.905 38.460 -0.324 0.000 1.140 156 Y HN 0.162 nan 8.280 nan 0.000 0.526 157 E N 5.462 125.335 120.200 -0.545 0.000 4.052 157 E HA 0.104 4.600 4.350 0.243 0.000 0.219 157 E C -0.972 174.931 176.600 -1.161 0.000 1.166 157 E CA -0.223 55.729 56.400 -0.747 0.000 1.338 157 E CB 0.470 29.936 29.700 -0.389 0.000 1.212 157 E HN 0.600 nan 8.360 nan 0.000 0.432 158 E N 0.851 120.378 120.200 -1.121 0.000 2.070 158 E HA 0.101 4.597 4.350 0.243 0.000 0.261 158 E C -0.214 176.227 176.600 -0.265 0.000 0.926 158 E CA -0.368 55.615 56.400 -0.695 0.000 0.760 158 E CB 0.495 29.787 29.700 -0.680 0.000 1.133 158 E HN 0.395 nan 8.360 nan 0.000 0.420 159 Y N -0.022 120.338 120.300 0.101 0.000 2.529 159 Y HA 0.014 4.710 4.550 0.243 0.000 0.290 159 Y C 0.932 176.939 175.900 0.178 0.000 1.177 159 Y CA -0.449 57.761 58.100 0.184 0.000 1.305 159 Y CB 0.023 38.559 38.460 0.126 0.000 1.047 159 Y HN 0.325 nan 8.280 nan 0.000 0.522 160 D N 0.862 121.387 120.400 0.209 0.000 2.348 160 D HA 0.049 4.835 4.640 0.243 0.000 0.253 160 D C 0.040 176.434 176.300 0.157 0.000 1.161 160 D CA 0.223 54.314 54.000 0.152 0.000 0.876 160 D CB 0.149 40.995 40.800 0.078 0.000 1.160 160 D HN 0.056 nan 8.370 nan 0.000 0.459 161 N N 3.658 122.447 118.700 0.149 0.000 2.725 161 N HA -0.234 4.652 4.740 0.243 0.000 0.251 161 N C 0.634 176.238 175.510 0.157 0.000 1.031 161 N CA 0.360 53.484 53.050 0.123 0.000 0.720 161 N CB -0.909 37.618 38.487 0.067 0.000 0.930 161 N HN 0.667 nan 8.380 nan 0.000 0.543 162 W N 1.148 122.470 121.300 0.036 0.000 2.332 162 W HA -0.225 4.579 4.660 0.240 0.000 0.321 162 W C 1.397 177.931 176.519 0.026 0.000 1.219 162 W CA 2.205 59.570 57.345 0.033 0.000 1.277 162 W CB -0.269 29.180 29.460 -0.019 0.000 1.161 162 W HN 0.188 nan 8.180 nan 0.000 0.476 163 D N 0.100 120.595 120.400 0.159 0.000 2.104 163 D HA -0.244 4.542 4.640 0.243 0.000 0.194 163 D C 2.113 178.402 176.300 -0.019 0.000 0.994 163 D CA 2.149 56.165 54.000 0.027 0.000 0.830 163 D CB -0.682 40.154 40.800 0.060 0.000 0.959 163 D HN 0.159 nan 8.370 nan 0.000 0.452 164 K N 0.272 120.675 120.400 0.005 0.000 2.103 164 K HA -0.122 4.344 4.320 0.243 0.000 0.207 164 K C 1.241 177.816 176.600 -0.041 0.000 1.048 164 K CA 1.071 57.354 56.287 -0.007 0.000 0.930 164 K CB 0.100 32.606 32.500 0.009 0.000 0.716 164 K HN 0.057 nan 8.250 nan 0.000 0.444 165 N N -0.145 118.504 118.700 -0.086 0.000 2.422 165 N HA -0.063 4.823 4.740 0.243 0.000 0.181 165 N C 1.312 176.660 175.510 -0.270 0.000 1.080 165 N CA 0.290 53.250 53.050 -0.151 0.000 0.893 165 N CB -0.047 38.358 38.487 -0.136 0.000 0.973 165 N HN 0.129 nan 8.380 nan 0.000 0.456 166 F N 2.513 122.192 119.950 -0.452 0.000 2.161 166 F HA -0.043 4.630 4.527 0.244 0.000 0.300 166 F C -0.702 174.946 175.800 -0.255 0.000 1.089 166 F CA 1.018 58.715 58.000 -0.506 0.000 1.282 166 F CB -0.849 37.840 39.000 -0.519 0.000 1.010 166 F HN 0.047 nan 8.300 nan 0.000 0.485 167 P HA -0.181 nan 4.420 nan 0.000 0.216 167 P C 1.848 179.084 177.300 -0.108 0.000 1.150 167 P CA 2.353 65.437 63.100 -0.027 0.000 0.837 167 P CB -0.249 31.458 31.700 0.011 0.000 0.786 168 S N -1.101 114.509 115.700 -0.149 0.000 2.406 168 S HA -0.108 4.507 4.470 0.243 0.000 0.228 168 S C 1.867 176.353 174.600 -0.190 0.000 1.020 168 S CA 0.728 58.847 58.200 -0.136 0.000 0.965 168 S CB -1.485 61.640 63.200 -0.125 0.000 0.798 168 S HN 0.000 nan 8.310 nan 0.000 0.488 169 L N 1.253 122.238 121.223 -0.396 0.000 2.093 169 L HA 0.219 4.705 4.340 0.243 0.000 0.208 169 L C 2.254 179.031 176.870 -0.155 0.000 1.085 169 L CA 1.379 55.935 54.840 -0.474 0.000 0.755 169 L CB -0.620 40.812 42.059 -1.044 0.000 0.904 169 L HN 0.319 nan 8.230 nan 0.000 0.435 170 L N -1.840 119.240 121.223 -0.239 0.000 2.046 170 L HA -0.204 4.282 4.340 0.243 0.000 0.208 170 L C 2.411 179.256 176.870 -0.043 0.000 1.077 170 L CA 0.981 55.811 54.840 -0.017 0.000 0.747 170 L CB -0.500 41.590 42.059 0.052 0.000 0.896 170 L HN 0.089 nan 8.230 nan 0.000 0.432 171 V N -0.433 119.460 119.914 -0.035 0.000 2.332 171 V HA -0.337 3.929 4.120 0.243 0.000 0.248 171 V C 2.223 178.319 176.094 0.004 0.000 1.055 171 V CA 2.013 64.300 62.300 -0.021 0.000 1.038 171 V CB -0.666 31.157 31.823 -0.001 0.000 0.651 171 V HN 0.370 nan 8.190 nan 0.000 0.450 172 F N 1.569 121.448 119.950 -0.117 0.000 2.075 172 F HA -0.116 4.557 4.527 0.243 0.000 0.297 172 F C 2.294 178.031 175.800 -0.105 0.000 1.113 172 F CA 1.367 59.318 58.000 -0.082 0.000 1.218 172 F CB -0.834 38.130 39.000 -0.060 0.000 0.984 172 F HN 0.072 nan 8.300 nan 0.000 0.472 173 A N 0.784 123.451 122.820 -0.254 0.000 1.883 173 A HA -0.222 4.244 4.320 0.243 0.000 0.217 173 A C 2.349 179.520 177.584 -0.689 0.000 1.186 173 A CA 1.986 53.714 52.037 -0.514 0.000 0.624 173 A CB -0.833 17.881 19.000 -0.477 0.000 0.822 173 A HN 0.478 nan 8.150 nan 0.000 0.444 174 R N -0.878 119.222 120.500 -0.668 0.000 2.091 174 R HA -0.117 4.369 4.340 0.243 0.000 0.238 174 R C 2.402 178.507 176.300 -0.326 0.000 1.136 174 R CA 1.297 57.003 56.100 -0.656 0.000 0.959 174 R CB -0.742 29.339 30.300 -0.366 0.000 0.856 174 R HN 0.543 nan 8.270 nan 0.000 0.437 175 G N 1.009 109.657 108.800 -0.252 0.000 2.433 175 G HA2 -0.235 3.870 3.960 0.243 0.000 0.216 175 G HA3 -0.235 3.870 3.960 0.243 0.000 0.216 175 G C 1.438 176.221 174.900 -0.196 0.000 1.186 175 G CA 0.448 45.447 45.100 -0.168 0.000 0.779 175 G HN 0.123 nan 8.290 nan 0.000 0.543 176 L N -0.977 120.051 121.223 -0.325 0.000 2.042 176 L HA -0.136 4.350 4.340 0.243 0.000 0.210 176 L C 2.614 179.439 176.870 -0.075 0.000 1.076 176 L CA 1.470 56.151 54.840 -0.265 0.000 0.749 176 L CB -0.408 41.411 42.059 -0.400 0.000 0.893 176 L HN 0.325 nan 8.230 nan 0.000 0.432 177 Y N 0.452 120.598 120.300 -0.256 0.000 2.224 177 Y HA -0.247 4.447 4.550 0.240 0.000 0.289 177 Y C 2.264 178.099 175.900 -0.108 0.000 1.146 177 Y CA 1.538 59.525 58.100 -0.189 0.000 1.182 177 Y CB -0.102 38.175 38.460 -0.305 0.000 0.983 177 Y HN 0.048 nan 8.280 nan 0.000 0.524 178 L N -1.034 120.118 121.223 -0.117 0.000 2.131 178 L HA -0.078 4.408 4.340 0.243 0.000 0.206 178 L C 2.678 179.468 176.870 -0.132 0.000 1.087 178 L CA 0.974 55.735 54.840 -0.131 0.000 0.767 178 L CB -0.904 41.122 42.059 -0.055 0.000 0.917 178 L HN 0.226 nan 8.230 nan 0.000 0.441 179 A N 0.705 123.463 122.820 -0.103 0.000 1.970 179 A HA -0.088 4.378 4.320 0.243 0.000 0.216 179 A C 1.295 178.846 177.584 -0.054 0.000 1.170 179 A CA 0.416 52.409 52.037 -0.074 0.000 0.645 179 A CB -0.380 18.578 19.000 -0.071 0.000 0.816 179 A HN 0.431 nan 8.150 nan 0.000 0.447 180 K N 0.553 120.931 120.400 -0.037 0.000 2.230 180 K HA 0.223 4.689 4.320 0.243 0.000 0.253 180 K C -0.424 176.156 176.600 -0.033 0.000 1.008 180 K CA -0.352 55.963 56.287 0.046 0.000 0.910 180 K CB 0.439 33.056 32.500 0.195 0.000 0.994 180 K HN 0.047 nan 8.250 nan 0.000 0.495 181 E N 0.826 121.032 120.200 0.010 0.000 2.366 181 E HA 0.011 4.506 4.350 0.243 0.000 0.266 181 E C 0.750 177.311 176.600 -0.065 0.000 1.051 181 E CA -0.002 56.384 56.400 -0.023 0.000 0.884 181 E CB 1.368 31.075 29.700 0.012 0.000 1.006 181 E HN 0.638 nan 8.360 nan 0.000 0.417 182 K N 2.642 122.994 120.400 -0.081 0.000 2.059 182 K HA -0.256 4.210 4.320 0.243 0.000 0.212 182 K C 0.787 177.349 176.600 -0.064 0.000 1.050 182 K CA 1.567 57.797 56.287 -0.096 0.000 0.927 182 K CB -0.128 32.331 32.500 -0.068 0.000 0.714 182 K HN 0.515 nan 8.250 nan 0.000 0.447 188 C N 0.215 119.478 119.300 -0.062 0.000 3.170 188 C HA 0.987 5.593 4.460 0.243 0.000 0.319 188 C C -0.198 174.806 174.990 0.024 0.000 1.260 188 C CA -0.414 58.564 59.018 -0.066 0.000 1.374 188 C CB 0.699 28.120 27.740 -0.531 0.000 1.739 188 C HN 1.691 nan 8.230 nan 0.000 0.479 189 A N 1.879 124.815 122.820 0.193 0.000 2.260 189 A HA 0.843 5.309 4.320 0.243 0.000 0.314 189 A C -0.013 177.659 177.584 0.146 0.000 1.257 189 A CA -0.013 52.145 52.037 0.202 0.000 0.871 189 A CB 0.451 19.651 19.000 0.333 0.000 1.166 189 A HN 2.375 nan 8.150 nan 0.000 0.522 190 V N 0.654 120.565 119.914 -0.004 0.000 3.102 190 V HA 0.649 4.915 4.120 0.243 0.000 0.312 190 V C -0.469 175.681 176.094 0.093 0.000 1.135 190 V CA -1.307 60.989 62.300 -0.007 0.000 1.022 190 V CB 1.967 33.503 31.823 -0.479 0.000 1.056 190 V HN 0.769 nan 8.190 nan 0.000 0.436 191 N N 0.713 119.563 118.700 0.251 0.000 2.476 191 N HA 0.658 5.544 4.740 0.243 0.000 0.276 191 N C -0.638 175.067 175.510 0.326 0.000 1.204 191 N CA -0.365 52.828 53.050 0.239 0.000 0.974 191 N CB 1.846 40.352 38.487 0.032 0.000 1.204 191 N HN 0.888 nan 8.380 nan 0.000 0.543 192 S N -0.321 115.494 115.700 0.191 0.000 2.549 192 S HA 0.456 5.072 4.470 0.243 0.000 0.280 192 S C 0.319 174.624 174.600 -0.491 0.000 1.109 192 S CA -0.581 57.609 58.200 -0.016 0.000 0.905 192 S CB 2.851 66.174 63.200 0.204 0.000 1.081 192 S HN 0.713 nan 8.310 nan 0.000 0.477 193 R N 0.363 119.888 120.500 -1.626 0.000 2.299 193 R HA -0.198 4.287 4.340 0.243 0.000 0.153 193 R C 1.356 177.372 176.300 -0.474 0.000 0.885 193 R CA 2.422 57.843 56.100 -1.133 0.000 1.883 193 R CB -1.288 28.703 30.300 -0.515 0.000 0.864 193 R HN 0.848 nan 8.270 nan 0.000 0.666 194 W N 1.803 122.843 121.300 -0.433 0.000 2.905 194 W HA 0.416 5.221 4.660 0.242 0.000 0.251 194 W C -0.166 176.156 176.519 -0.328 0.000 1.305 194 W CA 0.316 57.469 57.345 -0.320 0.000 1.465 194 W CB 0.101 29.390 29.460 -0.284 0.000 1.122 194 W HN 0.058 nan 8.180 nan 0.000 0.659 195 L N 2.710 123.402 121.223 -0.885 0.000 2.436 195 L HA 0.339 4.825 4.340 0.243 0.000 0.268 195 L C -0.332 176.244 176.870 -0.489 0.000 0.974 195 L CA -0.691 53.561 54.840 -0.979 0.000 0.826 195 L CB 1.882 42.853 42.059 -1.813 0.000 1.291 195 L HN -0.257 nan 8.230 nan 0.000 0.406 196 N N 1.814 120.306 118.700 -0.347 0.000 2.529 196 N HA 0.188 5.074 4.740 0.243 0.000 0.278 196 N C -0.401 174.862 175.510 -0.412 0.000 1.146 196 N CA -0.019 52.904 53.050 -0.212 0.000 0.980 196 N CB 1.484 39.850 38.487 -0.202 0.000 1.124 196 N HN 0.526 nan 8.380 nan 0.000 0.458 197 Y N 0.103 120.165 120.300 -0.397 0.000 2.527 197 Y HA 0.222 4.918 4.550 0.243 0.000 0.247 197 Y C 1.514 177.190 175.900 -0.373 0.000 1.138 197 Y CA 0.310 58.112 58.100 -0.498 0.000 1.228 197 Y CB 0.561 38.962 38.460 -0.098 0.000 1.252 197 Y HN 0.811 nan 8.280 nan 0.000 0.531 198 G N 0.829 109.500 108.800 -0.215 0.000 2.698 198 G HA2 -0.309 3.797 3.960 0.243 0.000 0.233 198 G HA3 -0.309 3.797 3.960 0.243 0.000 0.233 198 G C 0.613 175.537 174.900 0.040 0.000 1.352 198 G CA 0.249 45.305 45.100 -0.074 0.000 0.879 198 G HN 0.458 nan 8.290 nan 0.000 0.567 199 T N -3.209 111.396 114.554 0.085 0.000 3.132 199 T HA 0.501 4.997 4.350 0.243 0.000 0.274 199 T C 1.209 175.995 174.700 0.142 0.000 1.011 199 T CA 1.110 63.263 62.100 0.089 0.000 0.899 199 T CB 0.929 69.805 68.868 0.014 0.000 1.089 199 T HN 0.739 nan 8.240 nan 0.000 0.543 200 E N 0.034 120.376 120.200 0.237 0.000 2.132 200 E HA 0.016 4.512 4.350 0.243 0.000 0.193 200 E C 1.644 178.401 176.600 0.261 0.000 0.951 200 E CA -0.092 56.424 56.400 0.194 0.000 0.843 200 E CB -0.149 29.703 29.700 0.253 0.000 0.807 200 E HN 0.549 nan 8.360 nan 0.000 0.467 201 W N 2.916 124.426 121.300 0.349 0.000 2.269 201 W HA -0.357 4.452 4.660 0.248 0.000 0.336 201 W C 1.883 178.698 176.519 0.492 0.000 1.333 201 W CA 2.481 60.157 57.345 0.552 0.000 1.299 201 W CB -0.505 29.414 29.460 0.765 0.000 1.126 201 W HN 0.244 nan 8.180 nan 0.000 0.474 202 E N 0.988 121.520 120.200 0.552 0.000 2.108 202 E HA -0.366 4.129 4.350 0.243 0.000 0.203 202 E C 2.114 178.734 176.600 0.034 0.000 1.022 202 E CA 2.903 59.517 56.400 0.357 0.000 0.823 202 E CB -1.010 28.895 29.700 0.343 0.000 0.744 202 E HN 0.749 nan 8.360 nan 0.000 0.456 203 Q N -0.875 118.782 119.800 -0.238 0.000 2.297 203 Q HA -0.189 4.297 4.340 0.243 0.000 0.208 203 Q C 1.435 176.999 176.000 -0.727 0.000 0.981 203 Q CA 1.682 57.195 55.803 -0.483 0.000 0.876 203 Q CB -0.627 27.743 28.738 -0.613 0.000 0.921 203 Q HN 0.389 nan 8.270 nan 0.000 0.446 204 Y N -0.417 119.506 120.300 -0.628 0.000 2.490 204 Y HA 0.249 4.942 4.550 0.239 0.000 0.281 204 Y C -0.086 175.211 175.900 -1.005 0.000 1.174 204 Y CA -0.308 57.140 58.100 -1.087 0.000 1.295 204 Y CB 0.227 37.917 38.460 -1.284 0.000 1.062 204 Y HN -0.004 nan 8.280 nan 0.000 0.522 205 F N -0.101 119.724 119.950 -0.209 0.000 2.469 205 F HA 0.298 4.964 4.527 0.232 0.000 0.332 205 F C 1.011 176.694 175.800 -0.195 0.000 1.103 205 F CA -1.166 56.734 58.000 -0.167 0.000 0.979 205 F CB 1.201 40.096 39.000 -0.175 0.000 1.137 205 F HN -0.118 nan 8.300 nan 0.000 0.463 206 D N 1.189 121.558 120.400 -0.051 0.000 2.149 206 D HA -0.114 4.671 4.640 0.243 0.000 0.201 206 D C -0.459 175.435 176.300 -0.676 0.000 0.972 206 D CA 1.807 55.596 54.000 -0.352 0.000 0.835 206 D CB 0.186 40.793 40.800 -0.322 0.000 0.966 206 D HN 0.309 nan 8.370 nan 0.000 0.476 207 Y N -0.674 119.642 120.300 0.026 0.000 2.504 207 Y HA 0.431 5.117 4.550 0.226 0.000 0.344 207 Y C -0.279 175.577 175.900 -0.073 0.000 1.023 207 Y CA -0.752 57.326 58.100 -0.036 0.000 1.020 207 Y CB 1.849 40.248 38.460 -0.101 0.000 1.282 207 Y HN -0.291 nan 8.280 nan 0.000 0.454 208 I N 3.874 124.448 120.570 0.006 0.000 2.382 208 I HA 0.302 4.618 4.170 0.243 0.000 0.285 208 I C -0.910 175.075 176.117 -0.220 0.000 1.007 208 I CA -0.755 60.398 61.300 -0.244 0.000 1.142 208 I CB 0.972 38.703 38.000 -0.448 0.000 1.289 208 I HN 0.552 nan 8.210 nan 0.000 0.453 209 N N 7.355 125.962 118.700 -0.155 0.000 2.437 209 N HA 0.337 5.223 4.740 0.243 0.000 0.243 209 N C -0.293 175.152 175.510 -0.107 0.000 1.041 209 N CA -0.493 52.525 53.050 -0.054 0.000 0.940 209 N CB 1.456 40.007 38.487 0.106 0.000 1.133 209 N HN 0.329 nan 8.380 nan 0.000 0.506 213 Y N -1.218 119.193 120.300 0.184 0.000 2.750 213 Y HA 0.586 5.280 4.550 0.239 0.000 0.335 213 Y C -0.019 176.111 175.900 0.383 0.000 1.252 213 Y CA -0.965 57.280 58.100 0.241 0.000 1.064 213 Y CB 0.156 38.839 38.460 0.372 0.000 1.321 213 Y HN 0.126 nan 8.280 nan 0.000 0.451 214 D N -1.006 119.950 120.400 0.926 0.000 3.079 214 D HA -0.213 4.573 4.640 0.243 0.000 0.214 214 D C -0.012 176.367 176.300 0.131 0.000 1.145 214 D CA 1.113 55.414 54.000 0.502 0.000 0.958 214 D CB -0.606 40.550 40.800 0.593 0.000 1.117 214 D HN 0.741 nan 8.370 nan 0.000 0.416 215 R N 0.738 121.301 120.500 0.104 0.000 2.404 215 R HA 0.285 4.771 4.340 0.243 0.000 0.315 215 R C 1.375 177.587 176.300 -0.147 0.000 1.032 215 R CA 1.163 57.219 56.100 -0.073 0.000 0.992 215 R CB -0.055 30.197 30.300 -0.080 0.000 0.959 215 R HN 0.192 nan 8.270 nan 0.000 0.428 216 G N 2.987 111.669 108.800 -0.197 0.000 2.321 216 G HA2 -0.354 3.752 3.960 0.243 0.000 0.287 216 G HA3 -0.354 3.752 3.960 0.243 0.000 0.287 216 G C 0.500 175.255 174.900 -0.240 0.000 1.018 216 G CA 0.529 45.510 45.100 -0.197 0.000 0.855 216 G HN 0.767 nan 8.290 nan 0.000 0.507 217 A N -1.020 121.534 122.820 -0.442 0.000 2.345 217 A HA 0.650 5.116 4.320 0.243 0.000 0.225 217 A C 0.899 178.057 177.584 -0.710 0.000 1.243 217 A CA 0.289 51.949 52.037 -0.628 0.000 0.875 217 A CB 0.076 18.361 19.000 -1.193 0.000 0.929 217 A HN 0.501 nan 8.150 nan 0.000 0.502 218 F N 1.128 121.036 119.950 -0.070 0.000 2.916 218 F HA 0.255 4.927 4.527 0.242 0.000 0.294 218 F C 1.152 176.973 175.800 0.035 0.000 1.189 218 F CA 0.247 58.231 58.000 -0.026 0.000 1.369 218 F CB -0.018 38.952 39.000 -0.049 0.000 0.961 218 F HN 0.180 nan 8.300 nan 0.000 0.508 219 T N -4.751 109.916 114.554 0.189 0.000 2.716 219 T HA 0.473 4.969 4.350 0.243 0.000 0.286 219 T C -0.482 174.384 174.700 0.276 0.000 1.052 219 T CA -0.973 61.226 62.100 0.164 0.000 1.024 219 T CB 1.856 70.761 68.868 0.063 0.000 1.349 219 T HN -0.242 nan 8.240 nan 0.000 0.525 220 D N 0.691 121.205 120.400 0.190 0.000 2.398 220 D HA 0.393 5.178 4.640 0.243 0.000 0.247 220 D C -0.274 176.022 176.300 -0.007 0.000 1.227 220 D CA 0.471 54.605 54.000 0.224 0.000 0.980 220 D CB 0.242 41.118 40.800 0.126 0.000 1.106 220 D HN 0.917 nan 8.370 nan 0.000 0.493 221 K N -0.026 120.219 120.400 -0.259 0.000 3.231 221 K HA -0.080 4.386 4.320 0.243 0.000 1.000 221 K C -3.025 172.917 176.600 -1.097 0.000 1.239 221 K CA -0.567 55.432 56.287 -0.480 0.000 1.133 221 K CB -0.492 31.828 32.500 -0.300 0.000 3.213 221 K HN 0.157 nan 8.250 nan 0.000 0.152 222 P HA 0.101 nan 4.420 nan 0.000 0.268 222 P C -0.643 175.930 177.300 -1.212 0.000 1.204 222 P CA -0.395 61.660 63.100 -1.742 0.000 0.768 222 P CB 0.986 32.392 31.700 -0.490 0.000 0.842 223 V N 0.222 119.368 119.914 -1.280 0.000 3.188 223 V HA 0.609 4.874 4.120 0.243 0.000 0.305 223 V C -1.081 174.574 176.094 -0.732 0.000 1.232 223 V CA -1.243 60.523 62.300 -0.890 0.000 1.043 223 V CB 2.146 33.663 31.823 -0.509 0.000 1.068 223 V HN 0.248 nan 8.190 nan 0.000 0.439 224 Q N 2.288 121.752 119.800 -0.560 0.000 2.349 224 Q HA 0.349 4.835 4.340 0.243 0.000 0.254 224 Q C 0.818 176.806 176.000 -0.019 0.000 0.980 224 Q CA 0.273 55.986 55.803 -0.151 0.000 0.924 224 Q CB 0.629 29.306 28.738 -0.103 0.000 1.209 224 Q HN 1.044 nan 8.270 nan 0.000 0.445 225 H N 2.660 121.773 119.070 0.072 0.000 2.529 225 H HA 0.197 4.898 4.556 0.242 0.000 0.277 225 H C -0.615 174.778 175.328 0.108 0.000 0.999 225 H CA 0.826 56.919 56.048 0.076 0.000 1.256 225 H CB 0.475 30.368 29.762 0.218 0.000 1.402 225 H HN 0.450 nan 8.280 nan 0.000 0.566 226 A N 1.759 124.292 122.820 -0.479 0.000 3.410 226 A HA 0.345 4.811 4.320 0.243 0.000 0.276 226 A C 0.263 177.756 177.584 -0.153 0.000 0.995 226 A CA -0.143 51.687 52.037 -0.346 0.000 0.934 226 A CB -0.118 18.564 19.000 -0.529 0.000 1.191 226 A HN 0.474 nan 8.150 nan 0.000 0.511 227 S N -0.431 115.219 115.700 -0.084 0.000 2.584 227 S HA 0.241 4.857 4.470 0.243 0.000 0.270 227 S C 0.951 175.562 174.600 0.018 0.000 1.346 227 S CA 0.162 58.346 58.200 -0.027 0.000 1.018 227 S CB 0.334 63.520 63.200 -0.024 0.000 0.899 227 S HN 0.710 nan 8.310 nan 0.000 0.542 228 Y N 1.413 121.668 120.300 -0.074 0.000 2.145 228 Y HA -0.166 4.530 4.550 0.243 0.000 0.286 228 Y C 2.195 178.079 175.900 -0.027 0.000 1.145 228 Y CA 2.420 60.480 58.100 -0.065 0.000 1.148 228 Y CB -0.645 37.766 38.460 -0.082 0.000 0.981 228 Y HN 0.920 nan 8.280 nan 0.000 0.507 229 D N -0.102 120.321 120.400 0.039 0.000 2.133 229 D HA -0.219 4.567 4.640 0.243 0.000 0.195 229 D C 1.660 177.882 176.300 -0.129 0.000 0.997 229 D CA 1.978 55.943 54.000 -0.060 0.000 0.840 229 D CB -0.295 40.512 40.800 0.012 0.000 0.947 229 D HN 0.425 nan 8.370 nan 0.000 0.452 230 D N -1.044 119.308 120.400 -0.080 0.000 2.183 230 D HA -0.134 4.652 4.640 0.243 0.000 0.203 230 D C 1.780 178.028 176.300 -0.087 0.000 0.969 230 D CA 0.358 54.312 54.000 -0.077 0.000 0.842 230 D CB -0.334 40.434 40.800 -0.054 0.000 0.957 230 D HN 0.289 nan 8.370 nan 0.000 0.484 231 F N 1.743 121.531 119.950 -0.271 0.000 2.102 231 F HA -0.217 4.455 4.527 0.240 0.000 0.298 231 F C 2.199 177.751 175.800 -0.413 0.000 1.105 231 F CA 1.086 58.901 58.000 -0.307 0.000 1.239 231 F CB -0.343 38.446 39.000 -0.352 0.000 0.991 231 F HN -0.244 nan 8.300 nan 0.000 0.474 232 V N 0.636 120.216 119.914 -0.556 0.000 2.343 232 V HA -0.295 3.970 4.120 0.243 0.000 0.247 232 V C 2.311 178.176 176.094 -0.382 0.000 1.051 232 V CA 2.240 64.077 62.300 -0.772 0.000 1.036 232 V CB -0.704 30.550 31.823 -0.947 0.000 0.654 232 V HN 0.281 nan 8.190 nan 0.000 0.451 233 K N -0.274 119.982 120.400 -0.241 0.000 2.148 233 K HA -0.150 4.316 4.320 0.243 0.000 0.204 233 K C 1.868 178.438 176.600 -0.050 0.000 1.050 233 K CA 1.474 57.699 56.287 -0.103 0.000 0.942 233 K CB -0.244 32.208 32.500 -0.081 0.000 0.724 233 K HN 0.431 nan 8.250 nan 0.000 0.446 234 D N 1.155 121.493 120.400 -0.104 0.000 2.097 234 D HA -0.119 4.667 4.640 0.243 0.000 0.197 234 D C 1.917 178.264 176.300 0.077 0.000 0.984 234 D CA 0.962 54.962 54.000 0.001 0.000 0.826 234 D CB -0.200 40.562 40.800 -0.064 0.000 0.973 234 D HN 0.075 nan 8.370 nan 0.000 0.460 235 L N 0.745 121.855 121.223 -0.190 0.000 2.012 235 L HA -0.190 4.296 4.340 0.243 0.000 0.210 235 L C 2.411 179.334 176.870 0.089 0.000 1.073 235 L CA 1.129 55.830 54.840 -0.232 0.000 0.748 235 L CB -0.371 41.257 42.059 -0.718 0.000 0.891 235 L HN -0.027 nan 8.230 nan 0.000 0.431 236 K N -0.411 120.053 120.400 0.107 0.000 2.032 236 K HA -0.254 4.212 4.320 0.243 0.000 0.209 236 K C 2.092 178.782 176.600 0.151 0.000 1.048 236 K CA 1.754 58.150 56.287 0.180 0.000 0.927 236 K CB -0.887 31.690 32.500 0.129 0.000 0.712 236 K HN 0.259 nan 8.250 nan 0.000 0.441 237 Y N 0.200 120.502 120.300 0.005 0.000 2.102 237 Y HA -0.289 4.406 4.550 0.242 0.000 0.280 237 Y C 2.089 177.896 175.900 -0.155 0.000 1.178 237 Y CA 1.746 59.790 58.100 -0.092 0.000 1.146 237 Y CB -0.630 37.746 38.460 -0.140 0.000 0.968 237 Y HN 0.084 nan 8.280 nan 0.000 0.504 238 W N 0.309 121.554 121.300 -0.092 0.000 2.402 238 W HA -0.123 4.689 4.660 0.252 0.000 0.286 238 W C 2.520 178.985 176.519 -0.091 0.000 1.221 238 W CA 1.680 58.927 57.345 -0.163 0.000 1.257 238 W CB -0.558 28.889 29.460 -0.022 0.000 1.120 238 W HN 0.200 nan 8.180 nan 0.000 0.551 239 N N 0.242 119.057 118.700 0.193 0.000 2.207 239 N HA -0.128 4.757 4.740 0.243 0.000 0.182 239 N C 1.368 176.897 175.510 0.031 0.000 1.020 239 N CA 1.645 54.783 53.050 0.148 0.000 0.858 239 N CB -0.097 38.521 38.487 0.218 0.000 0.991 239 N HN 0.130 nan 8.380 nan 0.000 0.427 240 E N -0.964 119.230 120.200 -0.011 0.000 2.340 240 E HA 0.059 4.555 4.350 0.243 0.000 0.194 240 E C 1.450 177.977 176.600 -0.123 0.000 0.996 240 E CA 0.441 56.814 56.400 -0.044 0.000 0.869 240 E CB 0.258 29.956 29.700 -0.004 0.000 0.835 240 E HN 0.480 nan 8.360 nan 0.000 0.493 241 Q N -0.929 118.707 119.800 -0.272 0.000 2.431 241 Q HA 0.107 4.593 4.340 0.243 0.000 0.244 241 Q C 1.627 177.372 176.000 -0.426 0.000 0.880 241 Q CA 0.393 55.978 55.803 -0.362 0.000 0.954 241 Q CB 0.791 29.239 28.738 -0.484 0.000 1.105 241 Q HN 0.233 nan 8.270 nan 0.000 0.558 242 C N 0.638 119.613 119.300 -0.541 0.000 2.791 242 C HA 0.275 4.881 4.460 0.243 0.000 0.270 242 C C 0.544 175.486 174.990 -0.080 0.000 1.257 242 C CA -0.320 58.461 59.018 -0.394 0.000 1.699 242 C CB -0.726 26.566 27.740 -0.747 0.000 1.904 242 C HN 0.472 nan 8.230 nan 0.000 0.603 243 R N 0.150 120.606 120.500 -0.073 0.000 3.416 243 R HA -0.210 4.276 4.340 0.243 0.000 0.263 243 R C 0.081 176.420 176.300 0.064 0.000 1.053 243 R CA 0.510 56.609 56.100 -0.002 0.000 0.705 243 R CB -1.618 28.674 30.300 -0.014 0.000 1.124 243 R HN 0.636 nan 8.270 nan 0.000 0.444 244 A N 0.778 123.680 122.820 0.137 0.000 2.290 244 A HA 0.441 4.907 4.320 0.243 0.000 0.310 244 A C 0.512 178.166 177.584 0.117 0.000 1.202 244 A CA -0.125 52.016 52.037 0.175 0.000 0.837 244 A CB 1.424 20.619 19.000 0.325 0.000 1.139 244 A HN 0.268 nan 8.150 nan 0.000 0.509 245 S N 1.454 117.191 115.700 0.062 0.000 2.560 245 S HA 0.051 4.667 4.470 0.243 0.000 0.284 245 S C 1.217 175.843 174.600 0.043 0.000 1.327 245 S CA -0.052 58.162 58.200 0.025 0.000 1.055 245 S CB 0.255 63.452 63.200 -0.005 0.000 0.868 245 S HN 0.658 nan 8.310 nan 0.000 0.506 246 K N 2.717 123.101 120.400 -0.027 0.000 2.211 246 K HA -0.093 4.373 4.320 0.243 0.000 0.204 246 K C 2.160 178.770 176.600 0.017 0.000 1.047 246 K CA 1.321 57.552 56.287 -0.094 0.000 0.935 246 K CB -0.318 31.879 32.500 -0.506 0.000 0.728 246 K HN 0.598 nan 8.250 nan 0.000 0.452 247 S N 1.296 116.996 115.700 -0.000 0.000 2.500 247 S HA -0.120 4.495 4.470 0.243 0.000 0.239 247 S C 1.431 176.081 174.600 0.084 0.000 0.989 247 S CA 1.374 59.596 58.200 0.036 0.000 0.951 247 S CB 0.015 63.215 63.200 0.001 0.000 0.759 247 S HN 0.444 nan 8.310 nan 0.000 0.523 248 K N -0.384 120.068 120.400 0.087 0.000 2.477 248 K HA 0.339 4.805 4.320 0.243 0.000 0.208 248 K C -0.073 176.624 176.600 0.161 0.000 1.117 248 K CA -0.254 56.084 56.287 0.085 0.000 1.039 248 K CB 0.165 32.636 32.500 -0.047 0.000 0.937 248 K HN 0.267 nan 8.250 nan 0.000 0.570 249 I N 2.683 123.365 120.570 0.186 0.000 2.371 249 I HA 0.152 4.468 4.170 0.243 0.000 0.290 249 I C -0.675 175.532 176.117 0.150 0.000 1.028 249 I CA -1.072 60.320 61.300 0.154 0.000 1.345 249 I CB 1.740 39.910 38.000 0.284 0.000 1.407 249 I HN -0.063 nan 8.210 nan 0.000 0.501 250 V N 6.442 126.377 119.914 0.035 0.000 2.487 250 V HA 0.689 4.955 4.120 0.243 0.000 0.298 250 V C 0.262 176.348 176.094 -0.014 0.000 1.028 250 V CA -0.309 62.011 62.300 0.035 0.000 0.860 250 V CB 1.618 33.455 31.823 0.022 0.000 0.991 250 V HN 0.807 nan 8.190 nan 0.000 0.427 251 G N 4.770 113.582 108.800 0.020 0.000 2.358 251 G HA2 0.504 4.609 3.960 0.243 0.000 0.273 251 G HA3 0.504 4.609 3.960 0.243 0.000 0.273 251 G C 0.371 175.474 174.900 0.338 0.000 1.215 251 G CA 0.149 45.298 45.100 0.082 0.000 0.910 251 G HN 1.368 nan 8.290 nan 0.000 0.467 252 G N 0.744 109.725 108.800 0.302 0.000 2.467 252 G HA2 0.502 4.608 3.960 0.243 0.000 0.257 252 G HA3 0.502 4.608 3.960 0.243 0.000 0.257 252 G C -0.300 174.913 174.900 0.520 0.000 1.227 252 G CA -0.490 44.854 45.100 0.407 0.000 0.835 252 G HN 0.640 nan 8.290 nan 0.000 0.556 253 L N 3.328 124.829 121.223 0.464 0.000 2.386 253 L HA 0.473 4.958 4.340 0.243 0.000 0.271 253 L C -2.257 174.765 176.870 0.254 0.000 0.993 253 L CA -2.063 52.958 54.840 0.303 0.000 0.819 253 L CB 3.223 45.388 42.059 0.176 0.000 1.294 253 L HN 0.372 nan 8.230 nan 0.000 0.414 254 P HA 0.260 nan 4.420 nan 0.000 0.300 254 P C -0.750 176.713 177.300 0.273 0.000 1.326 254 P CA -0.445 62.668 63.100 0.022 0.000 0.844 254 P CB 1.343 32.877 31.700 -0.277 0.000 0.992 255 F N 3.665 123.667 119.950 0.088 0.000 2.916 255 F HA 0.266 4.942 4.527 0.249 0.000 0.294 255 F C 0.267 176.196 175.800 0.215 0.000 1.189 255 F CA -0.648 57.386 58.000 0.058 0.000 1.369 255 F CB -0.754 38.265 39.000 0.031 0.000 0.961 255 F HN 0.278 nan 8.300 nan 0.000 0.508 256 Y N -2.846 117.611 120.300 0.262 0.000 2.788 256 Y HA 0.846 5.541 4.550 0.242 0.000 0.335 256 Y C -0.263 175.734 175.900 0.161 0.000 1.287 256 Y CA -1.705 56.483 58.100 0.146 0.000 1.068 256 Y CB 0.922 39.400 38.460 0.031 0.000 1.340 256 Y HN -0.071 nan 8.280 nan 0.000 0.449 257 G N -0.579 108.212 108.800 -0.015 0.000 2.753 257 G HA2 0.562 4.668 3.960 0.243 0.000 0.303 257 G HA3 0.562 4.668 3.960 0.243 0.000 0.303 257 G C -2.550 172.139 174.900 -0.352 0.000 1.242 257 G CA -1.044 44.005 45.100 -0.084 0.000 0.810 257 G HN 0.633 nan 8.290 nan 0.000 0.515 258 Y N -0.764 119.599 120.300 0.105 0.000 2.545 258 Y HA 0.739 5.435 4.550 0.243 0.000 0.348 258 Y C 0.152 176.040 175.900 -0.020 0.000 1.002 258 Y CA -0.757 57.280 58.100 -0.105 0.000 1.039 258 Y CB 2.792 41.053 38.460 -0.330 0.000 1.271 258 Y HN 0.541 nan 8.280 nan 0.000 0.467 259 S N 1.717 117.353 115.700 -0.107 0.000 2.614 259 S HA 0.332 4.948 4.470 0.243 0.000 0.288 259 S C -0.780 173.760 174.600 -0.101 0.000 1.137 259 S CA -0.600 57.629 58.200 0.047 0.000 0.992 259 S CB 0.648 63.856 63.200 0.013 0.000 1.026 259 S HN 0.831 nan 8.310 nan 0.000 0.486 260 W N 2.438 123.814 121.300 0.126 0.000 3.239 260 W HA 0.235 5.041 4.660 0.243 0.000 0.368 260 W C 0.289 176.842 176.519 0.056 0.000 1.154 260 W CA -0.444 56.955 57.345 0.090 0.000 1.860 260 W CB 0.316 29.836 29.460 0.099 0.000 1.094 260 W HN 0.563 nan 8.180 nan 0.000 0.643 261 E N 1.192 121.510 120.200 0.197 0.000 2.376 261 E HA -0.015 4.480 4.350 0.243 0.000 0.266 261 E C 0.862 177.496 176.600 0.056 0.000 1.009 261 E CA 0.524 56.989 56.400 0.109 0.000 0.902 261 E CB 1.225 30.961 29.700 0.060 0.000 0.972 261 E HN 0.169 nan 8.360 nan 0.000 0.439 262 E N 1.083 121.315 120.200 0.054 0.000 2.118 262 E HA -0.192 4.304 4.350 0.243 0.000 0.195 262 E C 1.754 178.355 176.600 0.002 0.000 0.992 262 E CA 1.581 58.000 56.400 0.031 0.000 0.804 262 E CB -0.235 29.485 29.700 0.034 0.000 0.741 262 E HN 0.511 nan 8.360 nan 0.000 0.458 263 S N 0.121 115.818 115.700 -0.004 0.000 2.474 263 S HA -0.048 4.568 4.470 0.243 0.000 0.235 263 S C 1.495 176.057 174.600 -0.064 0.000 0.997 263 S CA 0.656 58.843 58.200 -0.023 0.000 0.949 263 S CB -0.159 63.033 63.200 -0.013 0.000 0.766 263 S HN 0.230 nan 8.310 nan 0.000 0.517 264 L N 1.479 122.652 121.223 -0.083 0.000 2.910 264 L HA 0.243 4.728 4.340 0.243 0.000 0.252 264 L C 2.291 179.086 176.870 -0.126 0.000 1.195 264 L CA -0.059 54.685 54.840 -0.161 0.000 1.003 264 L CB -0.240 41.703 42.059 -0.193 0.000 1.328 264 L HN 0.445 nan 8.230 nan 0.000 0.540 265 Q N 0.288 120.043 119.800 -0.075 0.000 2.364 265 Q HA -0.104 4.381 4.340 0.243 0.000 0.209 265 Q C 1.672 177.635 176.000 -0.062 0.000 0.977 265 Q CA 1.622 57.389 55.803 -0.060 0.000 0.885 265 Q CB -0.183 28.538 28.738 -0.028 0.000 0.941 265 Q HN 0.411 nan 8.270 nan 0.000 0.464 266 G N 0.107 108.864 108.800 -0.071 0.000 2.833 266 G HA2 0.267 4.373 3.960 0.243 0.000 0.210 266 G HA3 0.267 4.373 3.960 0.243 0.000 0.210 266 G C 1.361 176.217 174.900 -0.075 0.000 1.139 266 G CA 0.327 45.391 45.100 -0.059 0.000 0.771 266 G HN 0.421 nan 8.290 nan 0.000 0.535 267 A N 0.585 123.327 122.820 -0.129 0.000 1.975 267 A HA 0.402 4.868 4.320 0.243 0.000 0.215 267 A C 1.560 179.076 177.584 -0.113 0.000 1.170 267 A CA 1.003 52.944 52.037 -0.160 0.000 0.656 267 A CB -0.624 18.122 19.000 -0.423 0.000 0.821 267 A HN 0.718 nan 8.150 nan 0.000 0.449 268 V N -0.386 119.458 119.914 -0.117 0.000 3.133 268 V HA 0.438 4.704 4.120 0.243 0.000 0.305 268 V C 0.178 176.242 176.094 -0.050 0.000 1.084 268 V CA -0.499 61.746 62.300 -0.091 0.000 1.089 268 V CB 0.632 32.384 31.823 -0.118 0.000 1.073 268 V HN 0.550 nan 8.190 nan 0.000 0.477 269 D N 0.521 120.904 120.400 -0.028 0.000 2.430 269 D HA 0.080 4.865 4.640 0.243 0.000 0.285 269 D C 1.149 177.461 176.300 0.020 0.000 1.210 269 D CA 0.290 54.296 54.000 0.010 0.000 1.080 269 D CB -0.266 40.557 40.800 0.038 0.000 1.134 269 D HN 0.569 nan 8.370 nan 0.000 0.562 270 D N -1.232 119.197 120.400 0.048 0.000 2.170 270 D HA -0.187 4.598 4.640 0.243 0.000 0.193 270 D C 1.327 177.675 176.300 0.079 0.000 1.004 270 D CA 2.297 56.332 54.000 0.059 0.000 0.860 270 D CB 0.043 40.886 40.800 0.071 0.000 0.931 270 D HN 0.283 nan 8.370 nan 0.000 0.448 271 V N -3.475 116.515 119.914 0.127 0.000 2.940 271 V HA 0.466 4.732 4.120 0.243 0.000 0.366 271 V C 0.635 176.820 176.094 0.151 0.000 1.353 271 V CA -0.376 62.050 62.300 0.211 0.000 1.232 271 V CB -0.120 31.978 31.823 0.459 0.000 1.278 271 V HN 0.116 nan 8.190 nan 0.000 0.546 272 R N -0.567 119.938 120.500 0.007 0.000 3.989 272 R HA -0.132 4.354 4.340 0.243 0.000 0.377 272 R C 0.923 177.174 176.300 -0.081 0.000 1.158 272 R CA 0.820 56.843 56.100 -0.128 0.000 1.035 272 R CB -1.786 28.245 30.300 -0.449 0.000 1.557 272 R HN 0.895 nan 8.270 nan 0.000 0.551 273 G N 1.060 109.817 108.800 -0.072 0.000 2.432 273 G HA2 0.505 4.610 3.960 0.243 0.000 0.257 273 G HA3 0.505 4.610 3.960 0.243 0.000 0.257 273 G C -0.317 174.472 174.900 -0.185 0.000 1.238 273 G CA -0.297 44.596 45.100 -0.344 0.000 0.838 273 G HN 0.194 nan 8.290 nan 0.000 0.547 274 I N 0.970 121.441 120.570 -0.165 0.000 2.692 274 I HA 0.438 4.754 4.170 0.243 0.000 0.293 274 I C -0.145 175.989 176.117 0.027 0.000 1.200 274 I CA -1.127 60.137 61.300 -0.060 0.000 1.036 274 I CB 1.816 39.768 38.000 -0.081 0.000 1.258 274 I HN 0.501 nan 8.210 nan 0.000 0.421 275 R N 4.602 125.139 120.500 0.062 0.000 2.641 275 R HA 0.065 4.551 4.340 0.243 0.000 0.269 275 R C 0.308 176.666 176.300 0.098 0.000 1.074 275 R CA -0.154 56.028 56.100 0.137 0.000 1.133 275 R CB 0.508 30.886 30.300 0.129 0.000 1.029 275 R HN 0.662 nan 8.270 nan 0.000 0.488 276 Y N 2.140 122.450 120.300 0.016 0.000 2.193 276 Y HA -0.308 4.388 4.550 0.244 0.000 0.285 276 Y C 2.325 178.151 175.900 -0.123 0.000 1.166 276 Y CA 2.230 60.276 58.100 -0.090 0.000 1.181 276 Y CB -0.224 38.187 38.460 -0.083 0.000 0.976 276 Y HN 0.732 nan 8.280 nan 0.000 0.520 277 S N -0.954 114.691 115.700 -0.091 0.000 2.382 277 S HA -0.118 4.498 4.470 0.243 0.000 0.228 277 S C 2.339 176.771 174.600 -0.280 0.000 1.027 277 S CA 1.076 59.118 58.200 -0.264 0.000 0.991 277 S CB -1.406 61.651 63.200 -0.238 0.000 0.823 277 S HN 0.534 nan 8.310 nan 0.000 0.469 278 G N 1.631 110.345 108.800 -0.143 0.000 2.403 278 G HA2 0.027 4.132 3.960 0.243 0.000 0.216 278 G HA3 0.027 4.132 3.960 0.243 0.000 0.216 278 G C 1.410 176.275 174.900 -0.057 0.000 1.154 278 G CA 0.743 45.812 45.100 -0.051 0.000 0.784 278 G HN 0.549 nan 8.290 nan 0.000 0.538 279 I N 0.457 120.909 120.570 -0.196 0.000 2.163 279 I HA -0.162 4.154 4.170 0.243 0.000 0.243 279 I C 2.706 178.634 176.117 -0.315 0.000 1.085 279 I CA 0.843 61.965 61.300 -0.297 0.000 1.347 279 I CB -0.186 37.484 38.000 -0.550 0.000 1.044 279 I HN 0.124 nan 8.210 nan 0.000 0.408 280 L N 0.492 121.448 121.223 -0.444 0.000 2.046 280 L HA -0.235 4.251 4.340 0.243 0.000 0.208 280 L C 2.640 179.348 176.870 -0.271 0.000 1.077 280 L CA 1.401 56.012 54.840 -0.383 0.000 0.747 280 L CB -0.676 41.093 42.059 -0.483 0.000 0.896 280 L HN 0.272 nan 8.230 nan 0.000 0.432 281 K N -0.090 120.134 120.400 -0.294 0.000 2.032 281 K HA -0.218 4.248 4.320 0.243 0.000 0.209 281 K C 1.922 178.303 176.600 -0.365 0.000 1.048 281 K CA 1.874 57.956 56.287 -0.341 0.000 0.927 281 K CB -0.050 32.191 32.500 -0.433 0.000 0.712 281 K HN 0.403 nan 8.250 nan 0.000 0.441 282 H N -0.750 118.235 119.070 -0.141 0.000 2.520 282 H HA 0.151 4.852 4.556 0.243 0.000 0.279 282 H C 1.419 176.689 175.328 -0.096 0.000 0.990 282 H CA 0.784 56.769 56.048 -0.105 0.000 1.288 282 H CB 0.436 30.142 29.762 -0.094 0.000 1.446 282 H HN 0.075 nan 8.280 nan 0.000 0.538 283 L N -0.472 120.741 121.223 -0.016 0.000 2.616 283 L HA 0.306 4.792 4.340 0.243 0.000 0.229 283 L C 0.530 177.367 176.870 -0.054 0.000 1.110 283 L CA 0.149 54.968 54.840 -0.035 0.000 0.884 283 L CB 0.295 42.322 42.059 -0.054 0.000 1.115 283 L HN 0.409 nan 8.230 nan 0.000 0.481 284 G N 0.518 109.265 108.800 -0.089 0.000 2.730 284 G HA2 -0.251 3.855 3.960 0.243 0.000 0.686 284 G HA3 -0.251 3.855 3.960 0.243 0.000 0.686 284 G C 0.036 174.880 174.900 -0.092 0.000 1.343 284 G CA -0.300 44.751 45.100 -0.083 0.000 0.826 284 G HN 0.117 nan 8.290 nan 0.000 0.582 285 N N 0.164 118.817 118.700 -0.079 0.000 2.348 285 N HA -0.063 4.823 4.740 0.243 0.000 0.185 285 N C 1.997 177.490 175.510 -0.029 0.000 1.019 285 N CA 1.620 54.630 53.050 -0.067 0.000 0.880 285 N CB -0.130 38.329 38.487 -0.046 0.000 0.965 285 N HN 0.782 nan 8.380 nan 0.000 0.437 286 E N 0.335 120.525 120.200 -0.016 0.000 2.265 286 E HA -0.069 4.427 4.350 0.243 0.000 0.196 286 E C 1.739 178.363 176.600 0.040 0.000 0.996 286 E CA 0.869 57.274 56.400 0.009 0.000 0.832 286 E CB -0.059 29.645 29.700 0.006 0.000 0.756 286 E HN 0.392 nan 8.360 nan 0.000 0.491 287 A N 1.252 124.095 122.820 0.037 0.000 2.067 287 A HA -0.055 4.411 4.320 0.243 0.000 0.219 287 A C 2.352 180.076 177.584 0.233 0.000 1.158 287 A CA 1.251 53.365 52.037 0.129 0.000 0.661 287 A CB -0.448 18.555 19.000 0.005 0.000 0.801 287 A HN 0.294 nan 8.150 nan 0.000 0.452 288 A N -0.243 122.659 122.820 0.137 0.000 2.024 288 A HA -0.155 4.311 4.320 0.243 0.000 0.220 288 A C 1.147 178.847 177.584 0.193 0.000 1.164 288 A CA 1.678 53.854 52.037 0.232 0.000 0.643 288 A CB -0.239 18.843 19.000 0.138 0.000 0.806 288 A HN 0.446 nan 8.150 nan 0.000 0.451 289 D N -0.464 120.006 120.400 0.117 0.000 2.643 289 D HA 0.241 5.027 4.640 0.243 0.000 0.244 289 D C -0.215 176.100 176.300 0.026 0.000 1.257 289 D CA 0.209 54.242 54.000 0.055 0.000 0.831 289 D CB 0.356 41.172 40.800 0.027 0.000 1.043 289 D HN 0.471 nan 8.370 nan 0.000 0.488 290 K N -0.236 120.189 120.400 0.041 0.000 2.509 290 K HA 0.298 4.764 4.320 0.243 0.000 0.266 290 K C -0.339 176.099 176.600 -0.271 0.000 0.987 290 K CA -0.727 55.528 56.287 -0.053 0.000 0.868 290 K CB 1.971 34.470 32.500 -0.001 0.000 1.421 290 K HN -0.343 nan 8.250 nan 0.000 0.444 291 D N 0.105 120.280 120.400 -0.374 0.000 2.407 291 D HA 0.040 4.826 4.640 0.243 0.000 0.208 291 D C -0.562 175.330 176.300 -0.681 0.000 1.083 291 D CA 0.566 54.173 54.000 -0.654 0.000 0.844 291 D CB 0.405 41.036 40.800 -0.281 0.000 0.967 291 D HN 0.445 nan 8.370 nan 0.000 0.506 292 N N 0.566 119.037 118.700 -0.382 0.000 2.516 292 N HA 0.204 5.090 4.740 0.243 0.000 0.268 292 N C -1.870 173.568 175.510 -0.121 0.000 1.096 292 N CA -0.298 52.590 53.050 -0.270 0.000 0.954 292 N CB 1.660 39.900 38.487 -0.411 0.000 1.676 292 N HN -0.209 nan 8.380 nan 0.000 0.490 293 I N 2.897 123.427 120.570 -0.068 0.000 2.529 293 I HA 0.365 4.681 4.170 0.243 0.000 0.284 293 I C 1.008 177.081 176.117 -0.073 0.000 1.088 293 I CA -0.184 61.100 61.300 -0.027 0.000 1.062 293 I CB 1.369 39.401 38.000 0.054 0.000 1.218 293 I HN 0.930 nan 8.210 nan 0.000 0.442 294 G N 6.387 115.138 108.800 -0.082 0.000 2.591 294 G HA2 -0.313 3.793 3.960 0.243 0.000 0.298 294 G HA3 -0.313 3.793 3.960 0.243 0.000 0.298 294 G C 0.421 175.261 174.900 -0.101 0.000 1.195 294 G CA 0.234 45.302 45.100 -0.053 0.000 0.989 294 G HN 0.649 nan 8.290 nan 0.000 0.551 295 K N 1.067 121.475 120.400 0.013 0.000 2.570 295 K HA 0.338 4.804 4.320 0.243 0.000 0.210 295 K C -0.126 176.634 176.600 0.268 0.000 1.048 295 K CA 0.252 56.630 56.287 0.151 0.000 1.167 295 K CB 0.599 33.262 32.500 0.271 0.000 0.892 295 K HN 0.311 nan 8.250 nan 0.000 0.480 296 T N 0.915 115.493 114.554 0.039 0.000 2.772 296 T HA 0.350 4.846 4.350 0.243 0.000 0.288 296 T C -1.047 173.731 174.700 0.129 0.000 0.994 296 T CA -0.368 61.849 62.100 0.194 0.000 0.951 296 T CB 0.377 69.324 68.868 0.132 0.000 0.933 296 T HN 0.024 nan 8.240 nan 0.000 0.447 297 Y N 3.545 124.145 120.300 0.500 0.000 2.376 297 Y HA 0.611 5.307 4.550 0.242 0.000 0.340 297 Y C -0.130 176.094 175.900 0.540 0.000 0.965 297 Y CA -0.918 57.434 58.100 0.420 0.000 1.078 297 Y CB 1.278 39.949 38.460 0.353 0.000 1.193 297 Y HN 0.768 nan 8.280 nan 0.000 0.452 298 Y N -0.988 119.515 120.300 0.338 0.000 2.982 298 Y HA 0.472 5.167 4.550 0.242 0.000 0.312 298 Y C -1.774 174.211 175.900 0.141 0.000 1.601 298 Y CA -2.134 56.120 58.100 0.257 0.000 1.092 298 Y CB 1.039 39.609 38.460 0.183 0.000 1.918 298 Y HN 0.413 nan 8.280 nan 0.000 0.425 299 N N 0.338 119.111 118.700 0.121 0.000 2.479 299 N HA 0.537 5.422 4.740 0.243 0.000 0.261 299 N C -0.466 175.050 175.510 0.011 0.000 0.979 299 N CA -0.552 52.466 53.050 -0.054 0.000 0.930 299 N CB 1.819 40.282 38.487 -0.040 0.000 1.172 299 N HN 0.984 nan 8.380 nan 0.000 0.499 300 G N 0.739 109.478 108.800 -0.101 0.000 2.563 300 G HA2 0.102 4.208 3.960 0.243 0.000 0.283 300 G HA3 0.102 4.208 3.960 0.243 0.000 0.283 300 G C 0.897 175.758 174.900 -0.065 0.000 1.309 300 G CA -0.283 44.843 45.100 0.044 0.000 1.022 300 G HN 0.544 nan 8.290 nan 0.000 0.501 301 R N 0.022 120.493 120.500 -0.048 0.000 2.091 301 R HA -0.099 4.387 4.340 0.243 0.000 0.238 301 R C -0.316 175.935 176.300 -0.081 0.000 1.136 301 R CA 1.685 57.728 56.100 -0.095 0.000 0.959 301 R CB -0.987 29.276 30.300 -0.060 0.000 0.856 301 R HN 0.346 nan 8.270 nan 0.000 0.437 302 P HA -0.103 nan 4.420 nan 0.000 0.215 302 P C 1.166 178.415 177.300 -0.084 0.000 1.153 302 P CA 1.478 64.537 63.100 -0.068 0.000 0.853 302 P CB -0.014 31.647 31.700 -0.064 0.000 0.788 303 T N -0.535 113.963 114.554 -0.094 0.000 2.777 303 T HA -0.079 4.417 4.350 0.243 0.000 0.266 303 T C 1.702 176.347 174.700 -0.092 0.000 1.040 303 T CA 0.857 62.901 62.100 -0.093 0.000 1.141 303 T CB -0.663 68.147 68.868 -0.097 0.000 0.868 303 T HN -0.065 nan 8.240 nan 0.000 0.444 304 I N 1.773 122.280 120.570 -0.105 0.000 2.179 304 I HA -0.141 4.175 4.170 0.243 0.000 0.242 304 I C 2.893 178.964 176.117 -0.077 0.000 1.088 304 I CA 1.196 62.433 61.300 -0.105 0.000 1.357 304 I CB -1.584 36.349 38.000 -0.111 0.000 1.051 304 I HN 0.179 nan 8.210 nan 0.000 0.409 305 A N 1.164 123.944 122.820 -0.066 0.000 1.883 305 A HA -0.222 4.244 4.320 0.243 0.000 0.217 305 A C 2.076 179.661 177.584 0.002 0.000 1.186 305 A CA 1.899 53.913 52.037 -0.038 0.000 0.624 305 A CB -0.716 18.256 19.000 -0.046 0.000 0.822 305 A HN 0.436 nan 8.150 nan 0.000 0.444 306 N N -0.038 118.659 118.700 -0.005 0.000 2.223 306 N HA -0.113 4.773 4.740 0.243 0.000 0.185 306 N C 1.595 177.253 175.510 0.245 0.000 1.016 306 N CA 1.419 54.502 53.050 0.054 0.000 0.863 306 N CB -0.301 38.117 38.487 -0.115 0.000 0.983 306 N HN 0.582 nan 8.380 nan 0.000 0.429 307 K N 0.167 120.627 120.400 0.101 0.000 2.097 307 K HA 0.034 4.500 4.320 0.243 0.000 0.205 307 K C 2.169 178.862 176.600 0.156 0.000 1.050 307 K CA 0.785 57.026 56.287 -0.077 0.000 0.938 307 K CB -0.082 31.896 32.500 -0.870 0.000 0.718 307 K HN 0.159 nan 8.250 nan 0.000 0.442 308 C N 1.481 120.836 119.300 0.092 0.000 2.429 308 C HA -0.045 4.561 4.460 0.243 0.000 0.277 308 C C 2.390 177.491 174.990 0.185 0.000 1.262 308 C CA 0.548 59.648 59.018 0.137 0.000 1.733 308 C CB -0.428 27.346 27.740 0.057 0.000 2.010 308 C HN 0.398 nan 8.230 nan 0.000 0.483 309 K N 0.388 120.896 120.400 0.180 0.000 2.026 309 K HA -0.143 4.323 4.320 0.243 0.000 0.208 309 K C 1.776 178.524 176.600 0.247 0.000 1.048 309 K CA 1.374 57.766 56.287 0.176 0.000 0.929 309 K CB -0.893 31.698 32.500 0.153 0.000 0.713 309 K HN 0.581 nan 8.250 nan 0.000 0.439 310 F N 2.146 122.242 119.950 0.244 0.000 2.126 310 F HA -0.213 4.459 4.527 0.241 0.000 0.299 310 F C 2.068 178.034 175.800 0.276 0.000 1.096 310 F CA 1.096 59.265 58.000 0.281 0.000 1.255 310 F CB -0.089 39.118 39.000 0.345 0.000 0.997 310 F HN -0.129 nan 8.300 nan 0.000 0.479 311 I N 0.587 121.406 120.570 0.415 0.000 2.163 311 I HA -0.313 4.003 4.170 0.243 0.000 0.243 311 I C 2.255 178.489 176.117 0.194 0.000 1.085 311 I CA 1.690 63.194 61.300 0.340 0.000 1.347 311 I CB -1.261 36.940 38.000 0.336 0.000 1.044 311 I HN 0.207 nan 8.210 nan 0.000 0.408 312 K N 0.616 121.097 120.400 0.135 0.000 2.025 312 K HA -0.159 4.307 4.320 0.243 0.000 0.207 312 K C 1.967 178.576 176.600 0.015 0.000 1.049 312 K CA 1.266 57.596 56.287 0.073 0.000 0.933 312 K CB -0.177 32.363 32.500 0.068 0.000 0.714 312 K HN 0.321 nan 8.250 nan 0.000 0.438 313 E N 0.488 120.681 120.200 -0.011 0.000 2.204 313 E HA -0.150 4.346 4.350 0.243 0.000 0.195 313 E C 0.572 177.087 176.600 -0.141 0.000 0.990 313 E CA 1.019 57.381 56.400 -0.063 0.000 0.821 313 E CB -0.050 29.619 29.700 -0.052 0.000 0.750 313 E HN 0.308 nan 8.360 nan 0.000 0.477 314 N N 0.456 119.030 118.700 -0.210 0.000 2.234 314 N HA 0.018 4.904 4.740 0.243 0.000 0.227 314 N C -1.111 174.243 175.510 -0.261 0.000 1.151 314 N CA -0.002 52.892 53.050 -0.259 0.000 0.865 314 N CB 0.868 39.101 38.487 -0.423 0.000 1.066 314 N HN -0.055 nan 8.380 nan 0.000 0.515 315 D N -0.054 120.261 120.400 -0.141 0.000 2.723 315 D HA -0.243 4.542 4.640 0.243 0.000 0.236 315 D C -0.630 175.563 176.300 -0.179 0.000 1.138 315 D CA 0.948 54.870 54.000 -0.130 0.000 0.676 315 D CB -1.321 39.392 40.800 -0.145 0.000 1.069 315 D HN 0.358 nan 8.370 nan 0.000 0.430 316 Y N 0.019 120.321 120.300 0.003 0.000 2.334 316 Y HA 0.401 5.096 4.550 0.241 0.000 0.325 316 Y C 1.830 177.767 175.900 0.062 0.000 1.308 316 Y CA 0.186 58.309 58.100 0.038 0.000 1.389 316 Y CB 0.465 38.957 38.460 0.055 0.000 1.328 316 Y HN -0.019 nan 8.280 nan 0.000 0.532 317 A N 0.840 123.821 122.820 0.269 0.000 1.883 317 A HA 0.270 4.736 4.320 0.243 0.000 0.217 317 A C 1.191 178.870 177.584 0.158 0.000 1.186 317 A CA 2.109 54.275 52.037 0.216 0.000 0.624 317 A CB -0.996 18.177 19.000 0.288 0.000 0.822 317 A HN 1.071 nan 8.150 nan 0.000 0.444 318 G N -3.032 105.860 108.800 0.152 0.000 2.404 318 G HA2 0.473 4.579 3.960 0.243 0.000 0.253 318 G HA3 0.473 4.579 3.960 0.243 0.000 0.253 318 G C -0.527 174.443 174.900 0.117 0.000 1.253 318 G CA 0.207 45.373 45.100 0.109 0.000 0.917 318 G HN 1.408 nan 8.290 nan 0.000 0.480 322 W N 7.920 129.196 121.300 -0.039 0.000 2.387 322 W HA 0.426 5.227 4.660 0.235 0.000 0.310 322 W C -0.024 176.450 176.519 -0.075 0.000 1.181 322 W CA -0.329 57.001 57.345 -0.024 0.000 1.333 322 W CB 1.234 30.596 29.460 -0.164 0.000 1.286 322 W HN 0.863 nan 8.180 nan 0.000 0.455 323 Q N 4.711 123.888 119.800 -1.039 0.000 2.382 323 Q HA -0.245 4.240 4.340 0.243 0.000 0.345 323 Q C -0.140 175.581 176.000 -0.464 0.000 1.350 323 Q CA 0.414 55.634 55.803 -0.971 0.000 0.892 323 Q CB -1.165 26.803 28.738 -1.283 0.000 1.058 323 Q HN 0.820 nan 8.270 nan 0.000 0.318 324 L N 2.834 123.789 121.223 -0.445 0.000 2.127 324 L HA -0.143 4.343 4.340 0.243 0.000 0.211 324 L C 1.514 178.323 176.870 -0.103 0.000 1.089 324 L CA 1.177 55.837 54.840 -0.299 0.000 0.757 324 L CB -0.366 41.409 42.059 -0.473 0.000 0.899 324 L HN 0.598 nan 8.230 nan 0.000 0.434 325 F N 0.157 120.061 119.950 -0.077 0.000 2.546 325 F HA -0.153 4.522 4.527 0.247 0.000 0.298 325 F C 2.385 178.226 175.800 0.069 0.000 1.120 325 F CA 0.790 58.779 58.000 -0.018 0.000 1.456 325 F CB -0.664 38.314 39.000 -0.037 0.000 1.088 325 F HN 0.185 nan 8.300 nan 0.000 0.572 326 Q N -0.701 119.247 119.800 0.246 0.000 2.451 326 Q HA -0.054 4.432 4.340 0.243 0.000 0.206 326 Q C 0.641 176.830 176.000 0.316 0.000 0.947 326 Q CA 0.049 56.008 55.803 0.260 0.000 0.937 326 Q CB -0.002 28.875 28.738 0.232 0.000 1.025 326 Q HN 0.191 nan 8.270 nan 0.000 0.511 327 D N 0.477 121.080 120.400 0.338 0.000 2.363 327 D HA 0.164 4.949 4.640 0.243 0.000 0.240 327 D C -0.232 176.235 176.300 0.278 0.000 1.236 327 D CA 0.056 54.206 54.000 0.249 0.000 0.927 327 D CB 0.670 41.566 40.800 0.161 0.000 1.150 327 D HN 0.159 nan 8.370 nan 0.000 0.458 328 A N 1.440 124.414 122.820 0.257 0.000 2.429 328 A HA 0.158 4.624 4.320 0.243 0.000 0.242 328 A C 0.245 177.977 177.584 0.246 0.000 1.088 328 A CA 0.257 52.359 52.037 0.108 0.000 0.784 328 A CB -0.038 18.983 19.000 0.035 0.000 1.038 328 A HN 0.726 nan 8.150 nan 0.000 0.501 329 H N -0.361 118.725 119.070 0.026 0.000 2.497 329 H HA 0.155 4.857 4.556 0.243 0.000 0.348 329 H C 0.398 175.773 175.328 0.078 0.000 1.335 329 H CA -0.872 55.205 56.048 0.048 0.000 1.395 329 H CB 0.578 30.356 29.762 0.026 0.000 1.658 329 H HN 0.707 nan 8.280 nan 0.000 0.613 330 N N 0.812 119.652 118.700 0.234 0.000 2.519 330 N HA -0.144 4.742 4.740 0.243 0.000 0.186 330 N C 1.072 176.679 175.510 0.162 0.000 1.062 330 N CA 0.858 54.041 53.050 0.222 0.000 0.910 330 N CB -0.198 38.368 38.487 0.132 0.000 0.958 330 N HN 0.591 nan 8.380 nan 0.000 0.445 331 D N -0.938 119.539 120.400 0.129 0.000 2.312 331 D HA -0.080 4.706 4.640 0.243 0.000 0.211 331 D C 0.159 176.495 176.300 0.060 0.000 0.964 331 D CA 0.790 54.833 54.000 0.071 0.000 0.877 331 D CB -0.085 40.741 40.800 0.043 0.000 0.924 331 D HN 0.057 nan 8.370 nan 0.000 0.515 332 N N -0.612 118.136 118.700 0.080 0.000 2.451 332 N HA -0.001 4.884 4.740 0.243 0.000 0.271 332 N C 0.383 175.951 175.510 0.097 0.000 1.410 332 N CA -0.409 52.671 53.050 0.051 0.000 0.884 332 N CB 0.153 38.622 38.487 -0.031 0.000 1.332 332 N HN 0.092 nan 8.380 nan 0.000 0.498 333 Y N 2.089 122.406 120.300 0.028 0.000 2.096 333 Y HA -0.306 4.389 4.550 0.242 0.000 0.276 333 Y C 1.540 177.462 175.900 0.038 0.000 1.209 333 Y CA 2.030 60.151 58.100 0.035 0.000 1.137 333 Y CB 0.114 38.588 38.460 0.025 0.000 0.956 333 Y HN 0.104 nan 8.280 nan 0.000 0.506 334 D N -0.138 120.337 120.400 0.124 0.000 2.310 334 D HA -0.105 4.681 4.640 0.243 0.000 0.212 334 D C 1.569 177.856 176.300 -0.022 0.000 0.965 334 D CA 1.198 55.223 54.000 0.043 0.000 0.879 334 D CB -0.095 40.766 40.800 0.101 0.000 0.921 334 D HN 0.446 nan 8.370 nan 0.000 0.510 335 L N 0.192 121.410 121.223 -0.008 0.000 2.667 335 L HA 0.119 4.605 4.340 0.243 0.000 0.232 335 L C 0.621 177.526 176.870 0.059 0.000 1.138 335 L CA -0.111 54.748 54.840 0.032 0.000 0.921 335 L CB 0.186 42.274 42.059 0.048 0.000 1.180 335 L HN -0.304 nan 8.230 nan 0.000 0.487 336 K N 0.914 121.273 120.400 -0.067 0.000 2.448 336 K HA 0.071 4.537 4.320 0.243 0.000 0.278 336 K C 0.984 177.425 176.600 -0.264 0.000 1.009 336 K CA -0.161 56.053 56.287 -0.122 0.000 0.995 336 K CB 1.182 33.546 32.500 -0.227 0.000 0.917 336 K HN 0.149 nan 8.250 nan 0.000 0.481 337 L N 2.737 123.638 121.223 -0.538 0.000 2.156 337 L HA -0.156 4.330 4.340 0.243 0.000 0.208 337 L C 2.142 178.755 176.870 -0.429 0.000 1.095 337 L CA 0.499 54.880 54.840 -0.766 0.000 0.770 337 L CB -0.277 40.795 42.059 -1.646 0.000 0.914 337 L HN 0.663 nan 8.230 nan 0.000 0.439 338 I N 0.590 121.018 120.570 -0.237 0.000 2.493 338 I HA -0.228 4.088 4.170 0.243 0.000 0.254 338 I C 2.020 178.120 176.117 -0.027 0.000 1.160 338 I CA 1.401 62.749 61.300 0.080 0.000 1.445 338 I CB -0.416 37.683 38.000 0.165 0.000 1.086 338 I HN 0.231 nan 8.210 nan 0.000 0.433 339 N N -0.163 118.482 118.700 -0.091 0.000 2.331 339 N HA -0.056 4.829 4.740 0.243 0.000 0.180 339 N C 1.915 177.290 175.510 -0.224 0.000 1.019 339 N CA 1.278 54.276 53.050 -0.085 0.000 0.881 339 N CB -0.294 38.136 38.487 -0.095 0.000 0.972 339 N HN 0.278 nan 8.380 nan 0.000 0.435 340 V N 0.454 120.251 119.914 -0.196 0.000 2.379 340 V HA -0.114 4.151 4.120 0.243 0.000 0.245 340 V C 2.349 178.330 176.094 -0.187 0.000 1.044 340 V CA 1.005 63.201 62.300 -0.172 0.000 1.036 340 V CB -0.424 31.302 31.823 -0.161 0.000 0.664 340 V HN 0.039 nan 8.190 nan 0.000 0.453 341 V N 1.042 120.856 119.914 -0.167 0.000 2.407 341 V HA -0.165 4.101 4.120 0.243 0.000 0.248 341 V C 2.619 178.529 176.094 -0.307 0.000 1.055 341 V CA 2.142 64.362 62.300 -0.134 0.000 1.049 341 V CB -1.390 30.428 31.823 -0.008 0.000 0.662 341 V HN 0.604 nan 8.190 nan 0.000 0.455 342 G N -0.161 108.237 108.800 -0.671 0.000 2.433 342 G HA2 -0.235 3.870 3.960 0.243 0.000 0.216 342 G HA3 -0.235 3.870 3.960 0.243 0.000 0.216 342 G C 1.721 176.146 174.900 -0.792 0.000 1.186 342 G CA 0.595 44.814 45.100 -1.468 0.000 0.779 342 G HN 0.414 nan 8.290 nan 0.000 0.543 343 R N 0.261 120.449 120.500 -0.519 0.000 2.152 343 R HA 0.019 4.505 4.340 0.243 0.000 0.232 343 R C 0.763 176.982 176.300 -0.136 0.000 1.117 343 R CA 0.648 56.619 56.100 -0.215 0.000 0.981 343 R CB -0.029 30.195 30.300 -0.127 0.000 0.870 343 R HN 0.346 nan 8.270 nan 0.000 0.451 348 E N 3.360 123.610 120.200 0.083 0.000 2.038 348 E HA -0.023 4.473 4.350 0.243 0.000 0.195 348 E C 1.021 177.697 176.600 0.126 0.000 1.000 348 E CA 1.966 58.421 56.400 0.091 0.000 0.803 348 E CB -0.157 29.591 29.700 0.081 0.000 0.750 348 E HN 0.967 nan 8.360 nan 0.000 0.448 349 G N -0.201 108.586 108.800 -0.020 0.000 2.627 349 G HA2 -0.211 3.895 3.960 0.243 0.000 0.214 349 G HA3 -0.211 3.895 3.960 0.243 0.000 0.214 349 G C -0.991 173.713 174.900 -0.327 0.000 1.331 349 G CA -0.138 44.845 45.100 -0.194 0.000 0.891 349 G HN 0.394 nan 8.290 nan 0.000 0.539 350 H N 1.459 120.395 119.070 -0.222 0.000 2.594 350 H HA 0.577 5.279 4.556 0.244 0.000 0.304 350 H C 0.299 175.334 175.328 -0.489 0.000 1.068 350 H CA 0.059 55.978 56.048 -0.215 0.000 1.308 350 H CB 0.635 30.321 29.762 -0.125 0.000 1.409 350 H HN 0.562 nan 8.280 nan 0.000 0.460 351 H N 1.902 121.033 119.070 0.101 0.000 2.960 351 H HA 0.273 4.976 4.556 0.244 0.000 0.338 351 H C 0.043 175.389 175.328 0.030 0.000 1.261 351 H CA -0.582 55.472 56.048 0.011 0.000 1.136 351 H CB 2.696 32.380 29.762 -0.130 0.000 1.875 351 H HN 0.779 nan 8.280 nan 0.000 0.550 352 H N -1.105 118.004 119.070 0.065 0.000 2.985 352 H HA 0.333 5.036 4.556 0.244 0.000 0.360 352 H C -0.773 174.494 175.328 -0.103 0.000 1.221 352 H CA -0.722 55.301 56.048 -0.042 0.000 1.121 352 H CB 1.300 31.087 29.762 0.042 0.000 1.854 352 H HN 0.529 nan 8.280 nan 0.000 0.551 353 H N -0.061 119.012 119.070 0.005 0.000 2.534 353 H HA 0.106 4.808 4.556 0.242 0.000 0.364 353 H C 0.029 175.362 175.328 0.008 0.000 1.328 353 H CA 0.469 56.429 56.048 -0.148 0.000 1.415 353 H CB 0.394 29.885 29.762 -0.451 0.000 1.573 353 H HN 0.872 nan 8.280 nan 0.000 0.601 354 H N -1.136 118.093 119.070 0.264 0.000 2.750 354 H HA -0.199 4.503 4.556 0.243 0.000 0.327 354 H C 0.233 175.706 175.328 0.242 0.000 1.199 354 H CA 0.015 56.190 56.048 0.211 0.000 1.149 354 H CB -1.495 28.381 29.762 0.190 0.000 1.543 354 H HN 0.575 nan 8.280 nan 0.000 0.427 355 H N 0.000 119.171 119.070 0.168 0.000 2.539 355 H HA 0.000 4.702 4.556 0.244 0.000 0.296 355 H CA 0.000 56.108 56.048 0.100 0.000 1.023 355 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 355 H HN 0.000 nan 8.280 nan 0.000 0.496