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 1eli_1_B DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSXGXAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETXEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE XGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFXVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YXPGANGELK RGAVCXYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 1 S CB 0.000 63.148 63.200 -0.088 0.000 0.593 2 T N 2.284 116.857 114.554 0.031 0.000 2.786 2 T HA 0.517 4.868 4.350 0.001 0.000 0.283 2 T C -0.933 173.852 174.700 0.141 0.000 0.992 2 T CA -0.307 61.846 62.100 0.089 0.000 0.954 2 T CB 1.351 70.359 68.868 0.232 0.000 0.934 2 T HN 0.325 nan 8.240 nan 0.000 0.440 3 H N 2.000 121.005 119.070 -0.108 0.000 2.481 3 H HA 0.670 5.227 4.556 0.001 0.000 0.339 3 H C -1.198 173.944 175.328 -0.309 0.000 1.131 3 H CA -0.368 55.639 56.048 -0.070 0.000 1.301 3 H CB 0.471 30.199 29.762 -0.057 0.000 1.476 3 H HN 0.477 nan 8.280 nan 0.000 0.529 4 F N 1.202 120.850 119.950 -0.504 0.000 2.640 4 F HA 0.176 4.703 4.527 0.001 0.000 0.324 4 F C 0.878 176.429 175.800 -0.415 0.000 1.077 4 F CA -0.743 57.085 58.000 -0.286 0.000 0.965 4 F CB 1.800 40.703 39.000 -0.160 0.000 1.351 4 F HN 0.551 nan 8.300 nan 0.000 0.487 5 D N 0.057 120.482 120.400 0.043 0.000 2.137 5 D HA 0.086 4.726 4.640 0.001 0.000 0.202 5 D C -0.152 176.154 176.300 0.011 0.000 0.970 5 D CA 1.514 55.529 54.000 0.026 0.000 0.837 5 D CB 0.399 41.233 40.800 0.056 0.000 0.981 5 D HN 0.009 nan 8.370 nan 0.000 0.475 6 V N 1.007 120.939 119.914 0.031 0.000 2.808 6 V HA 0.371 4.492 4.120 0.001 0.000 0.308 6 V C -0.423 175.640 176.094 -0.052 0.000 1.099 6 V CA -0.754 61.542 62.300 -0.008 0.000 0.920 6 V CB 2.900 34.713 31.823 -0.017 0.000 1.014 6 V HN -0.117 nan 8.190 nan 0.000 0.425 7 I N 3.684 124.215 120.570 -0.065 0.000 2.404 7 I HA 0.542 4.713 4.170 0.001 0.000 0.293 7 I C -0.772 175.295 176.117 -0.083 0.000 0.992 7 I CA -0.867 60.358 61.300 -0.125 0.000 1.149 7 I CB 2.147 40.099 38.000 -0.080 0.000 1.315 7 I HN 0.293 nan 8.210 nan 0.000 0.446 8 V N 7.213 127.057 119.914 -0.116 0.000 2.357 8 V HA 0.300 4.421 4.120 0.001 0.000 0.284 8 V C -0.098 175.962 176.094 -0.056 0.000 1.018 8 V CA -0.695 61.563 62.300 -0.070 0.000 0.841 8 V CB 1.741 33.514 31.823 -0.083 0.000 0.991 8 V HN 0.363 nan 8.190 nan 0.000 0.437 9 V N 4.201 124.123 119.914 0.013 0.000 2.318 9 V HA 0.798 4.918 4.120 0.001 0.000 0.271 9 V C 0.699 176.819 176.094 0.045 0.000 1.030 9 V CA 0.337 62.661 62.300 0.041 0.000 0.844 9 V CB 0.726 32.659 31.823 0.183 0.000 1.015 9 V HN 1.245 nan 8.190 nan 0.000 0.460 10 G N 4.392 113.195 108.800 0.006 0.000 2.826 10 G HA2 0.185 4.145 3.960 0.001 0.000 0.623 10 G HA3 0.185 4.145 3.960 0.001 0.000 0.623 10 G C -0.099 174.823 174.900 0.036 0.000 1.127 10 G CA -0.320 44.804 45.100 0.041 0.000 1.165 10 G HN 1.406 nan 8.290 nan 0.000 0.504 11 A N 1.438 124.273 122.820 0.026 0.000 3.258 11 A HA 0.770 5.090 4.320 0.001 0.000 0.275 11 A C 1.376 178.984 177.584 0.039 0.000 1.452 11 A CA 1.131 53.174 52.037 0.010 0.000 1.120 11 A CB -0.211 18.775 19.000 -0.023 0.000 1.107 11 A HN 1.883 nan 8.150 nan 0.000 0.651 12 G N -0.388 108.456 108.800 0.073 0.000 2.945 12 G HA2 0.443 4.404 3.960 0.001 0.000 0.156 12 G HA3 0.443 4.404 3.960 0.001 0.000 0.156 12 G C 0.509 175.409 174.900 -0.001 0.000 1.375 12 G CA 0.079 45.217 45.100 0.064 0.000 1.039 12 G HN 0.435 nan 8.290 nan 0.000 0.586 18 A N 0.462 123.134 122.820 -0.246 0.000 1.902 18 A HA 0.254 4.575 4.320 0.001 0.000 0.217 18 A C 2.343 179.844 177.584 -0.138 0.000 1.181 18 A CA 2.487 54.421 52.037 -0.171 0.000 0.623 18 A CB -1.309 17.616 19.000 -0.125 0.000 0.818 18 A HN 1.405 nan 8.150 nan 0.000 0.443 19 G N -1.417 107.313 108.800 -0.116 0.000 2.440 19 G HA2 -0.308 3.653 3.960 0.001 0.000 0.218 19 G HA3 -0.308 3.653 3.960 0.001 0.000 0.218 19 G C 1.565 176.432 174.900 -0.055 0.000 1.154 19 G CA 1.337 46.390 45.100 -0.078 0.000 0.767 19 G HN 0.674 nan 8.290 nan 0.000 0.552 20 Y N 0.923 121.102 120.300 -0.201 0.000 2.145 20 Y HA -0.144 4.407 4.550 0.001 0.000 0.286 20 Y C 3.006 178.822 175.900 -0.140 0.000 1.145 20 Y CA 2.166 60.170 58.100 -0.159 0.000 1.148 20 Y CB -0.070 38.231 38.460 -0.264 0.000 0.981 20 Y HN 0.138 nan 8.280 nan 0.000 0.507 21 Q N 0.516 120.146 119.800 -0.283 0.000 2.124 21 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 21 Q C 2.400 178.251 176.000 -0.248 0.000 0.977 21 Q CA 1.838 57.449 55.803 -0.320 0.000 0.850 21 Q CB -0.424 28.212 28.738 -0.170 0.000 0.901 21 Q HN 0.586 nan 8.270 nan 0.000 0.429 22 L N -0.114 121.006 121.223 -0.172 0.000 2.023 22 L HA -0.115 4.226 4.340 0.001 0.000 0.205 22 L C 2.538 179.338 176.870 -0.116 0.000 1.073 22 L CA 1.053 55.823 54.840 -0.117 0.000 0.745 22 L CB -0.733 41.278 42.059 -0.080 0.000 0.900 22 L HN 0.099 nan 8.230 nan 0.000 0.435 23 A N 0.151 122.900 122.820 -0.118 0.000 1.908 23 A HA -0.295 4.026 4.320 0.001 0.000 0.218 23 A C 2.348 179.857 177.584 -0.126 0.000 1.181 23 A CA 2.155 54.141 52.037 -0.086 0.000 0.627 23 A CB -0.567 18.403 19.000 -0.050 0.000 0.818 23 A HN 0.332 nan 8.150 nan 0.000 0.445 24 K N -0.536 119.715 120.400 -0.248 0.000 2.281 24 K HA -0.163 4.158 4.320 0.001 0.000 0.203 24 K C 1.586 178.096 176.600 -0.151 0.000 1.046 24 K CA 1.576 57.707 56.287 -0.259 0.000 0.938 24 K CB -0.120 32.085 32.500 -0.491 0.000 0.737 24 K HN 0.661 nan 8.250 nan 0.000 0.458 25 Q N -1.209 118.515 119.800 -0.127 0.000 2.246 25 Q HA 0.129 4.469 4.340 0.001 0.000 0.202 25 Q C 0.451 176.423 176.000 -0.048 0.000 0.883 25 Q CA 0.352 56.108 55.803 -0.078 0.000 0.952 25 Q CB 1.101 29.795 28.738 -0.072 0.000 1.078 25 Q HN 0.525 nan 8.270 nan 0.000 0.493 26 G N 0.652 109.427 108.800 -0.043 0.000 2.148 26 G HA2 -0.251 3.710 3.960 0.001 0.000 0.254 26 G HA3 -0.251 3.710 3.960 0.001 0.000 0.254 26 G C 0.157 175.053 174.900 -0.006 0.000 0.981 26 G CA 0.001 45.090 45.100 -0.019 0.000 0.670 26 G HN 0.246 nan 8.290 nan 0.000 0.528 27 V N 1.159 121.065 119.914 -0.013 0.000 2.455 27 V HA 0.265 4.385 4.120 0.001 0.000 0.273 27 V C 1.120 177.232 176.094 0.030 0.000 1.045 27 V CA -0.088 62.214 62.300 0.004 0.000 0.976 27 V CB 1.539 33.355 31.823 -0.012 0.000 0.993 27 V HN 0.378 nan 8.190 nan 0.000 0.475 28 K N 3.971 124.408 120.400 0.061 0.000 2.336 28 K HA 0.196 4.517 4.320 0.001 0.000 0.290 28 K C -0.191 176.532 176.600 0.205 0.000 1.067 28 K CA 0.050 56.413 56.287 0.126 0.000 0.962 28 K CB 0.060 32.618 32.500 0.097 0.000 1.008 28 K HN 0.806 nan 8.250 nan 0.000 0.467 29 T N 4.499 119.147 114.554 0.156 0.000 2.855 29 T HA 0.386 4.736 4.350 0.001 0.000 0.281 29 T C -1.141 173.458 174.700 -0.168 0.000 1.007 29 T CA -0.753 61.363 62.100 0.026 0.000 1.009 29 T CB 1.238 70.084 68.868 -0.038 0.000 0.983 29 T HN 0.469 nan 8.240 nan 0.000 0.455 30 L N 3.535 124.455 121.223 -0.506 0.000 2.356 30 L HA 0.717 5.058 4.340 0.001 0.000 0.277 30 L C -1.828 174.760 176.870 -0.469 0.000 0.996 30 L CA -0.616 53.718 54.840 -0.843 0.000 0.822 30 L CB 0.998 42.024 42.059 -1.721 0.000 1.256 30 L HN 0.535 nan 8.230 nan 0.000 0.413 31 L N 5.877 126.890 121.223 -0.349 0.000 2.313 31 L HA 0.693 5.033 4.340 0.001 0.000 0.283 31 L C -0.775 175.948 176.870 -0.245 0.000 1.013 31 L CA -0.499 54.202 54.840 -0.232 0.000 0.816 31 L CB 2.013 43.984 42.059 -0.146 0.000 1.236 31 L HN 0.358 nan 8.230 nan 0.000 0.419 32 V N 1.749 121.534 119.914 -0.216 0.000 2.495 32 V HA 0.511 4.632 4.120 0.001 0.000 0.298 32 V C -0.888 175.110 176.094 -0.160 0.000 1.031 32 V CA -0.530 61.640 62.300 -0.217 0.000 0.871 32 V CB 1.908 33.590 31.823 -0.237 0.000 0.988 32 V HN 0.700 nan 8.190 nan 0.000 0.432 33 D N 2.310 122.604 120.400 -0.177 0.000 2.738 33 D HA 0.688 5.328 4.640 0.001 0.000 0.237 33 D C 0.731 176.846 176.300 -0.307 0.000 1.123 33 D CA -0.072 53.822 54.000 -0.176 0.000 0.856 33 D CB 2.385 43.133 40.800 -0.087 0.000 1.552 33 D HN 0.555 nan 8.370 nan 0.000 0.480 34 A N 2.235 124.786 122.820 -0.447 0.000 2.015 34 A HA 0.073 4.393 4.320 0.001 0.000 0.219 34 A C 0.252 177.175 177.584 -1.102 0.000 1.163 34 A CA 1.186 52.742 52.037 -0.801 0.000 0.646 34 A CB -0.330 18.000 19.000 -1.117 0.000 0.806 34 A HN 0.474 nan 8.150 nan 0.000 0.448 35 F N -2.101 117.607 119.950 -0.403 0.000 3.208 35 F HA 0.517 5.044 4.527 0.001 0.000 0.286 35 F C -0.267 175.168 175.800 -0.608 0.000 1.532 35 F CA -0.991 56.706 58.000 -0.505 0.000 1.004 35 F CB 0.383 38.910 39.000 -0.788 0.000 1.777 35 F HN -0.119 nan 8.300 nan 0.000 0.384 36 D N 0.712 121.023 120.400 -0.147 0.000 2.375 36 D HA 0.375 5.016 4.640 0.001 0.000 0.259 36 D C -2.882 173.527 176.300 0.182 0.000 1.235 36 D CA -2.215 51.724 54.000 -0.101 0.000 0.924 36 D CB 0.929 41.654 40.800 -0.125 0.000 1.143 36 D HN -0.094 nan 8.370 nan 0.000 0.529 37 P HA 0.220 nan 4.420 nan 0.000 0.268 37 P C -2.493 174.835 177.300 0.047 0.000 1.205 37 P CA -1.016 62.197 63.100 0.189 0.000 0.771 37 P CB 0.237 31.992 31.700 0.092 0.000 0.858 38 P HA 0.183 nan 4.420 nan 0.000 0.279 38 P C -0.938 176.458 177.300 0.160 0.000 1.239 38 P CA 0.112 63.208 63.100 -0.006 0.000 0.789 38 P CB 0.673 32.323 31.700 -0.082 0.000 0.933 39 H N -1.770 117.506 119.070 0.343 0.000 2.960 39 H HA 0.589 5.145 4.556 0.001 0.000 0.303 39 H C 0.312 175.541 175.328 -0.165 0.000 1.412 39 H CA -0.657 55.422 56.048 0.051 0.000 1.227 39 H CB 0.112 29.880 29.762 0.010 0.000 1.912 39 H HN 0.267 nan 8.280 nan 0.000 0.583 40 T N -2.888 111.570 114.554 -0.160 0.000 3.176 40 T HA 0.245 4.596 4.350 0.001 0.000 0.263 40 T C -0.067 174.264 174.700 -0.615 0.000 1.021 40 T CA -0.084 61.574 62.100 -0.737 0.000 0.905 40 T CB -1.011 67.493 68.868 -0.606 0.000 1.057 40 T HN 0.643 nan 8.240 nan 0.000 0.558 41 N N 0.178 118.809 118.700 -0.115 0.000 2.254 41 N HA 0.325 5.065 4.740 0.001 0.000 0.190 41 N C 1.291 176.953 175.510 0.253 0.000 1.107 41 N CA -0.058 52.918 53.050 -0.123 0.000 0.869 41 N CB 0.563 38.569 38.487 -0.802 0.000 0.983 41 N HN 0.498 nan 8.380 nan 0.000 0.487 42 G N -0.458 108.488 108.800 0.243 0.000 3.271 42 G HA2 0.194 4.155 3.960 0.001 0.000 0.174 42 G HA3 0.194 4.155 3.960 0.001 0.000 0.174 42 G C 0.223 175.200 174.900 0.129 0.000 1.385 42 G CA -0.273 45.006 45.100 0.298 0.000 0.979 42 G HN 0.067 nan 8.290 nan 0.000 0.610 43 S N -0.098 115.623 115.700 0.035 0.000 2.650 43 S HA 0.161 4.632 4.470 0.001 0.000 0.240 43 S C 0.910 175.518 174.600 0.015 0.000 1.007 43 S CA -0.247 57.993 58.200 0.067 0.000 0.984 43 S CB -0.113 63.187 63.200 0.167 0.000 0.910 43 S HN 0.721 nan 8.310 nan 0.000 0.509 44 H N 0.364 119.472 119.070 0.063 0.000 2.755 44 H HA 0.267 4.823 4.556 0.001 0.000 0.273 44 H C 0.515 175.750 175.328 -0.155 0.000 1.055 44 H CA -0.402 55.590 56.048 -0.092 0.000 1.191 44 H CB -0.065 29.669 29.762 -0.046 0.000 1.536 44 H HN 0.486 nan 8.280 nan 0.000 0.529 45 H N -0.001 118.976 119.070 -0.154 0.000 2.523 45 H HA 0.422 4.979 4.556 0.001 0.000 0.317 45 H C 0.969 176.249 175.328 -0.080 0.000 1.511 45 H CA 0.015 56.006 56.048 -0.094 0.000 1.499 45 H CB 0.688 30.394 29.762 -0.094 0.000 1.742 45 H HN 0.222 nan 8.280 nan 0.000 0.750 46 G N -0.758 108.038 108.800 -0.007 0.000 2.159 46 G HA2 -0.302 3.659 3.960 0.001 0.000 0.227 46 G HA3 -0.302 3.659 3.960 0.001 0.000 0.227 46 G C 0.386 175.275 174.900 -0.018 0.000 0.986 46 G CA 0.747 45.832 45.100 -0.025 0.000 0.651 46 G HN 0.953 nan 8.290 nan 0.000 0.523 47 D N -1.210 119.156 120.400 -0.057 0.000 3.322 47 D HA -0.242 4.398 4.640 0.001 0.000 0.190 47 D C 0.839 177.019 176.300 -0.200 0.000 1.485 47 D CA 3.183 57.140 54.000 -0.071 0.000 2.184 47 D CB -1.441 39.374 40.800 0.025 0.000 1.315 47 D HN 1.473 nan 8.370 nan 0.000 0.435 48 T N -0.802 113.527 114.554 -0.375 0.000 2.908 48 T HA 0.824 5.175 4.350 0.001 0.000 0.290 48 T C -0.371 174.018 174.700 -0.517 0.000 1.034 48 T CA -0.918 60.816 62.100 -0.609 0.000 1.010 48 T CB 2.888 71.244 68.868 -0.854 0.000 1.068 48 T HN 0.137 nan 8.240 nan 0.000 0.481 49 R N 1.388 121.731 120.500 -0.263 0.000 2.651 49 R HA 0.497 4.838 4.340 0.001 0.000 0.278 49 R C -0.852 175.541 176.300 0.154 0.000 1.010 49 R CA -0.753 55.354 56.100 0.012 0.000 0.896 49 R CB 2.171 32.370 30.300 -0.168 0.000 1.211 49 R HN 0.749 nan 8.270 nan 0.000 0.456 50 I N 3.141 123.777 120.570 0.110 0.000 2.519 50 I HA 0.331 4.501 4.170 0.001 0.000 0.287 50 I C 0.504 176.592 176.117 -0.048 0.000 1.047 50 I CA -0.378 60.877 61.300 -0.074 0.000 1.381 50 I CB 1.017 38.833 38.000 -0.306 0.000 1.417 50 I HN 0.429 nan 8.210 nan 0.000 0.540 51 I N 6.630 127.177 120.570 -0.037 0.000 2.436 51 I HA 0.469 4.640 4.170 0.001 0.000 0.289 51 I C -0.790 175.270 176.117 -0.096 0.000 1.010 51 I CA -0.441 60.835 61.300 -0.040 0.000 1.098 51 I CB 0.827 38.830 38.000 0.004 0.000 1.266 51 I HN 0.597 nan 8.210 nan 0.000 0.434 52 R N 4.979 125.439 120.500 -0.067 0.000 2.854 52 R HA 0.519 4.860 4.340 0.001 0.000 0.271 52 R C -0.423 175.896 176.300 0.033 0.000 0.996 52 R CA -0.574 55.464 56.100 -0.103 0.000 0.961 52 R CB 1.879 32.206 30.300 0.047 0.000 1.182 52 R HN 0.740 nan 8.270 nan 0.000 0.479 53 H N 0.088 119.203 119.070 0.075 0.000 2.373 53 H HA 0.273 4.829 4.556 0.001 0.000 0.290 53 H C 0.166 175.560 175.328 0.109 0.000 0.989 53 H CA -0.058 56.030 56.048 0.066 0.000 1.250 53 H CB 0.430 30.210 29.762 0.031 0.000 1.477 53 H HN 0.551 nan 8.280 nan 0.000 0.551 54 A N 1.528 124.453 122.820 0.174 0.000 2.476 54 A HA 0.057 4.377 4.320 0.001 0.000 0.275 54 A C -1.171 176.491 177.584 0.130 0.000 1.133 54 A CA 0.301 52.406 52.037 0.113 0.000 0.797 54 A CB -1.081 17.942 19.000 0.038 0.000 1.081 54 A HN 0.473 nan 8.150 nan 0.000 0.510 55 Y N 2.529 122.825 120.300 -0.006 0.000 2.404 55 Y HA 0.392 4.942 4.550 0.001 0.000 0.344 55 Y C 1.504 177.346 175.900 -0.096 0.000 0.970 55 Y CA 0.110 58.202 58.100 -0.013 0.000 1.180 55 Y CB 1.393 39.918 38.460 0.109 0.000 1.138 55 Y HN 0.756 nan 8.280 nan 0.000 0.510 56 G N 2.947 111.421 108.800 -0.543 0.000 2.448 56 G HA2 -0.225 3.735 3.960 0.001 0.000 0.219 56 G HA3 -0.225 3.735 3.960 0.001 0.000 0.219 56 G C 1.050 175.824 174.900 -0.210 0.000 1.127 56 G CA 0.607 45.325 45.100 -0.636 0.000 0.766 56 G HN 0.633 nan 8.290 nan 0.000 0.552 57 E N -0.343 119.673 120.200 -0.307 0.000 2.418 57 E HA 0.352 4.703 4.350 0.001 0.000 0.197 57 E C 0.992 177.686 176.600 0.156 0.000 1.026 57 E CA 0.729 57.048 56.400 -0.135 0.000 0.862 57 E CB 0.232 29.678 29.700 -0.424 0.000 0.799 57 E HN 0.423 nan 8.360 nan 0.000 0.518 58 G N 0.286 109.215 108.800 0.214 0.000 2.220 58 G HA2 -0.046 3.915 3.960 0.001 0.000 0.232 58 G HA3 -0.046 3.915 3.960 0.001 0.000 0.232 58 G C 0.078 175.205 174.900 0.379 0.000 1.680 58 G CA -0.438 44.850 45.100 0.313 0.000 0.922 58 G HN 0.107 nan 8.290 nan 0.000 0.723 59 R N 0.688 121.326 120.500 0.230 0.000 2.200 59 R HA -0.123 4.217 4.340 0.001 0.000 0.234 59 R C 1.280 177.692 176.300 0.186 0.000 1.127 59 R CA 2.035 58.267 56.100 0.220 0.000 0.989 59 R CB -0.149 30.288 30.300 0.228 0.000 0.869 59 R HN 0.476 nan 8.270 nan 0.000 0.459 60 E N 0.429 120.708 120.200 0.132 0.000 2.409 60 E HA -0.131 4.219 4.350 0.001 0.000 0.198 60 E C 0.859 177.397 176.600 -0.102 0.000 1.024 60 E CA 0.963 57.345 56.400 -0.031 0.000 0.861 60 E CB -0.420 29.151 29.700 -0.215 0.000 0.788 60 E HN 0.561 nan 8.360 nan 0.000 0.521 61 Y N -0.345 119.920 120.300 -0.058 0.000 2.517 61 Y HA -0.014 4.537 4.550 0.001 0.000 0.281 61 Y C 1.976 177.849 175.900 -0.045 0.000 1.125 61 Y CA 0.007 58.046 58.100 -0.102 0.000 1.283 61 Y CB 0.191 38.535 38.460 -0.194 0.000 1.042 61 Y HN -0.091 nan 8.280 nan 0.000 0.547 62 V N 1.270 121.208 119.914 0.040 0.000 2.250 62 V HA -0.298 3.822 4.120 0.001 0.000 0.250 62 V C -0.346 175.716 176.094 -0.053 0.000 1.060 62 V CA 2.246 64.480 62.300 -0.111 0.000 1.030 62 V CB -1.794 29.648 31.823 -0.636 0.000 0.643 62 V HN 0.288 nan 8.190 nan 0.000 0.445 63 P HA -0.178 nan 4.420 nan 0.000 0.216 63 P C 1.906 179.263 177.300 0.095 0.000 1.153 63 P CA 1.338 64.454 63.100 0.027 0.000 0.858 63 P CB -0.097 31.628 31.700 0.042 0.000 0.789 64 L N -0.818 120.503 121.223 0.162 0.000 2.141 64 L HA -0.032 4.309 4.340 0.001 0.000 0.209 64 L C 2.205 179.283 176.870 0.347 0.000 1.094 64 L CA 1.733 56.730 54.840 0.261 0.000 0.763 64 L CB -1.458 40.743 42.059 0.236 0.000 0.908 64 L HN -0.133 nan 8.230 nan 0.000 0.437 65 A N -0.623 122.422 122.820 0.376 0.000 1.898 65 A HA -0.150 4.171 4.320 0.001 0.000 0.216 65 A C 2.225 179.809 177.584 0.000 0.000 1.181 65 A CA 1.865 54.014 52.037 0.186 0.000 0.620 65 A CB -0.790 18.301 19.000 0.151 0.000 0.819 65 A HN 0.458 nan 8.150 nan 0.000 0.442 66 L N -1.197 119.994 121.223 -0.054 0.000 2.056 66 L HA -0.149 4.191 4.340 0.001 0.000 0.207 66 L C 2.749 179.565 176.870 -0.091 0.000 1.078 66 L CA 1.567 56.306 54.840 -0.169 0.000 0.749 66 L CB -0.440 41.546 42.059 -0.121 0.000 0.901 66 L HN 0.358 nan 8.230 nan 0.000 0.433 67 R N 0.377 120.870 120.500 -0.013 0.000 2.092 67 R HA -0.089 4.252 4.340 0.001 0.000 0.231 67 R C 2.286 178.543 176.300 -0.072 0.000 1.119 67 R CA 1.861 57.961 56.100 0.001 0.000 0.970 67 R CB -0.684 29.675 30.300 0.099 0.000 0.864 67 R HN 0.157 nan 8.270 nan 0.000 0.440 68 S N 0.467 116.113 115.700 -0.090 0.000 2.368 68 S HA -0.167 4.303 4.470 0.001 0.000 0.225 68 S C 1.691 176.081 174.600 -0.349 0.000 1.030 68 S CA 1.301 59.325 58.200 -0.294 0.000 0.999 68 S CB -0.349 62.739 63.200 -0.187 0.000 0.844 68 S HN 0.365 nan 8.310 nan 0.000 0.459 69 Q N 1.614 121.335 119.800 -0.133 0.000 2.061 69 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 69 Q C 1.791 177.719 176.000 -0.120 0.000 0.984 69 Q CA 1.816 57.543 55.803 -0.126 0.000 0.846 69 Q CB -0.374 28.248 28.738 -0.192 0.000 0.902 69 Q HN 0.628 nan 8.270 nan 0.000 0.421 70 E N -0.348 119.833 120.200 -0.033 0.000 2.085 70 E HA -0.183 4.168 4.350 0.001 0.000 0.194 70 E C 2.022 178.641 176.600 0.033 0.000 0.994 70 E CA 1.359 57.804 56.400 0.075 0.000 0.801 70 E CB -0.215 29.504 29.700 0.031 0.000 0.743 70 E HN 0.365 nan 8.360 nan 0.000 0.453 71 L N -0.708 120.446 121.223 -0.116 0.000 2.141 71 L HA -0.135 4.206 4.340 0.001 0.000 0.209 71 L C 2.147 178.930 176.870 -0.146 0.000 1.094 71 L CA 0.997 55.739 54.840 -0.164 0.000 0.763 71 L CB -0.347 41.521 42.059 -0.319 0.000 0.908 71 L HN 0.288 nan 8.230 nan 0.000 0.437 72 W N -1.402 119.819 121.300 -0.131 0.000 2.388 72 W HA -0.192 4.469 4.660 0.001 0.000 0.294 72 W C 2.417 178.841 176.519 -0.159 0.000 1.212 72 W CA 0.010 57.224 57.345 -0.219 0.000 1.271 72 W CB -0.277 28.946 29.460 -0.395 0.000 1.126 72 W HN 0.032 nan 8.180 nan 0.000 0.535 73 Y N 0.792 121.159 120.300 0.111 0.000 2.274 73 Y HA -0.196 4.355 4.550 0.001 0.000 0.290 73 Y C 2.212 178.161 175.900 0.081 0.000 1.145 73 Y CA 1.301 59.449 58.100 0.081 0.000 1.203 73 Y CB -0.924 37.559 38.460 0.038 0.000 0.984 73 Y HN 0.085 nan 8.280 nan 0.000 0.533 74 E N -0.602 119.725 120.200 0.212 0.000 2.072 74 E HA -0.200 4.150 4.350 0.001 0.000 0.191 74 E C 2.077 178.754 176.600 0.128 0.000 0.985 74 E CA 1.093 57.584 56.400 0.150 0.000 0.801 74 E CB -0.382 29.392 29.700 0.124 0.000 0.750 74 E HN 0.267 nan 8.360 nan 0.000 0.452 75 L N 1.745 123.025 121.223 0.096 0.000 2.046 75 L HA -0.204 4.136 4.340 0.001 0.000 0.208 75 L C 2.243 179.146 176.870 0.055 0.000 1.077 75 L CA 1.912 56.760 54.840 0.013 0.000 0.747 75 L CB -0.452 41.558 42.059 -0.082 0.000 0.896 75 L HN -0.004 nan 8.230 nan 0.000 0.432 76 E N -0.033 120.240 120.200 0.123 0.000 2.114 76 E HA -0.281 4.069 4.350 0.001 0.000 0.199 76 E C 2.132 178.800 176.600 0.114 0.000 1.008 76 E CA 1.907 58.388 56.400 0.135 0.000 0.810 76 E CB -0.119 29.715 29.700 0.224 0.000 0.739 76 E HN 0.492 nan 8.360 nan 0.000 0.456 77 K N -0.235 120.240 120.400 0.125 0.000 2.288 77 K HA -0.083 4.238 4.320 0.001 0.000 0.201 77 K C 1.879 178.533 176.600 0.090 0.000 1.048 77 K CA 1.281 57.630 56.287 0.104 0.000 0.956 77 K CB 0.044 32.607 32.500 0.105 0.000 0.746 77 K HN 0.263 nan 8.250 nan 0.000 0.461 78 E N -0.162 120.092 120.200 0.090 0.000 2.318 78 E HA -0.025 4.325 4.350 0.001 0.000 0.193 78 E C 0.702 177.355 176.600 0.087 0.000 0.998 78 E CA 0.464 56.922 56.400 0.096 0.000 0.859 78 E CB 0.512 30.285 29.700 0.122 0.000 0.812 78 E HN 0.010 nan 8.360 nan 0.000 0.492 79 T N -0.620 113.971 114.554 0.061 0.000 2.930 79 T HA 0.115 4.465 4.350 0.001 0.000 0.290 79 T C 0.607 175.314 174.700 0.012 0.000 1.052 79 T CA -0.815 61.313 62.100 0.047 0.000 1.017 79 T CB 1.164 70.036 68.868 0.006 0.000 1.137 79 T HN 0.183 nan 8.240 nan 0.000 0.511 80 H N 0.810 119.805 119.070 -0.124 0.000 2.551 80 H HA 0.179 4.735 4.556 0.001 0.000 0.266 80 H C 0.197 175.422 175.328 -0.173 0.000 0.964 80 H CA -0.011 55.944 56.048 -0.155 0.000 1.180 80 H CB -0.422 29.218 29.762 -0.205 0.000 1.408 80 H HN 0.468 nan 8.280 nan 0.000 0.563 81 H N 1.803 120.540 119.070 -0.555 0.000 2.732 81 H HA 0.158 4.715 4.556 0.001 0.000 0.351 81 H C 0.114 175.317 175.328 -0.208 0.000 1.090 81 H CA -0.214 55.597 56.048 -0.395 0.000 1.431 81 H CB 1.559 31.096 29.762 -0.375 0.000 1.447 81 H HN 0.099 nan 8.280 nan 0.000 0.582 82 K N 2.472 122.820 120.400 -0.087 0.000 2.368 82 K HA 0.049 4.369 4.320 0.001 0.000 0.282 82 K C 0.509 177.102 176.600 -0.011 0.000 1.035 82 K CA -0.084 56.131 56.287 -0.120 0.000 0.973 82 K CB 0.201 32.483 32.500 -0.365 0.000 0.957 82 K HN 0.396 nan 8.250 nan 0.000 0.474 83 I N 3.424 124.054 120.570 0.099 0.000 3.194 83 I HA 0.209 4.380 4.170 0.001 0.000 0.271 83 I C 0.173 176.428 176.117 0.231 0.000 1.150 83 I CA 0.438 61.815 61.300 0.128 0.000 1.440 83 I CB -0.477 37.574 38.000 0.085 0.000 1.276 83 I HN 0.575 nan 8.210 nan 0.000 0.457 84 F N 0.638 120.634 119.950 0.077 0.000 2.581 84 F HA 0.521 5.048 4.527 0.001 0.000 0.311 84 F C -0.882 174.993 175.800 0.125 0.000 1.113 84 F CA -0.291 57.705 58.000 -0.006 0.000 0.935 84 F CB 1.909 40.819 39.000 -0.149 0.000 1.232 84 F HN -0.317 nan 8.300 nan 0.000 0.445 85 T N 5.127 119.258 114.554 -0.706 0.000 2.812 85 T HA 0.234 4.585 4.350 0.001 0.000 0.282 85 T C -0.600 173.522 174.700 -0.962 0.000 0.990 85 T CA -0.771 61.032 62.100 -0.495 0.000 0.960 85 T CB 1.443 70.292 68.868 -0.032 0.000 0.948 85 T HN 0.556 nan 8.240 nan 0.000 0.438 86 K N 2.964 123.016 120.400 -0.580 0.000 2.278 86 K HA 0.097 4.418 4.320 0.001 0.000 0.237 86 K C 1.561 178.147 176.600 -0.023 0.000 1.229 86 K CA -0.147 55.971 56.287 -0.282 0.000 1.155 86 K CB -0.289 32.296 32.500 0.141 0.000 1.590 86 K HN 0.766 nan 8.250 nan 0.000 0.290 87 T N -0.922 113.617 114.554 -0.025 0.000 2.995 87 T HA 0.093 4.443 4.350 0.001 0.000 0.269 87 T C 0.954 175.758 174.700 0.173 0.000 1.091 87 T CA 0.290 62.462 62.100 0.119 0.000 1.128 87 T CB -0.238 68.716 68.868 0.143 0.000 0.891 87 T HN 0.550 nan 8.240 nan 0.000 0.492 88 G N -0.083 108.765 108.800 0.080 0.000 2.712 88 G HA2 0.081 4.042 3.960 0.001 0.000 0.686 88 G HA3 0.081 4.042 3.960 0.001 0.000 0.686 88 G C -0.963 173.919 174.900 -0.030 0.000 1.321 88 G CA -0.603 44.477 45.100 -0.033 0.000 0.813 88 G HN 0.849 nan 8.290 nan 0.000 0.599 89 V N 1.876 121.657 119.914 -0.221 0.000 2.577 89 V HA 0.645 4.766 4.120 0.001 0.000 0.303 89 V C 0.086 176.173 176.094 -0.012 0.000 1.042 89 V CA -0.725 61.514 62.300 -0.102 0.000 0.872 89 V CB 1.555 33.284 31.823 -0.157 0.000 0.998 89 V HN 1.159 nan 8.190 nan 0.000 0.423 90 L N 6.479 127.747 121.223 0.074 0.000 2.289 90 L HA 0.753 5.093 4.340 0.001 0.000 0.285 90 L C -0.576 176.303 176.870 0.016 0.000 1.049 90 L CA 0.189 55.080 54.840 0.084 0.000 0.804 90 L CB 1.628 43.530 42.059 -0.261 0.000 1.195 90 L HN 0.444 nan 8.230 nan 0.000 0.428 91 V N 6.685 126.637 119.914 0.064 0.000 2.444 91 V HA 0.588 4.708 4.120 0.001 0.000 0.294 91 V C -0.610 175.577 176.094 0.155 0.000 1.022 91 V CA -0.379 61.951 62.300 0.051 0.000 0.850 91 V CB 1.142 32.972 31.823 0.012 0.000 0.992 91 V HN 0.705 nan 8.190 nan 0.000 0.426 92 F N 2.508 122.545 119.950 0.145 0.000 2.643 92 F HA 1.062 5.589 4.527 0.001 0.000 0.314 92 F C -0.011 175.856 175.800 0.113 0.000 1.096 92 F CA -1.219 56.862 58.000 0.135 0.000 0.953 92 F CB 1.729 40.830 39.000 0.168 0.000 1.345 92 F HN 0.737 nan 8.300 nan 0.000 0.468 93 G N -0.099 108.942 108.800 0.401 0.000 2.495 93 G HA2 0.567 4.528 3.960 0.001 0.000 0.294 93 G HA3 0.567 4.528 3.960 0.001 0.000 0.294 93 G C -3.665 170.855 174.900 -0.633 0.000 1.397 93 G CA -1.524 43.553 45.100 -0.040 0.000 0.790 93 G HN 0.477 nan 8.290 nan 0.000 0.486 94 P HA 0.233 nan 4.420 nan 0.000 0.271 94 P C -0.308 176.848 177.300 -0.240 0.000 1.220 94 P CA -0.042 62.617 63.100 -0.735 0.000 0.768 94 P CB 0.518 31.978 31.700 -0.401 0.000 0.848 95 K N 2.520 122.860 120.400 -0.100 0.000 2.491 95 K HA 0.149 4.469 4.320 0.001 0.000 0.279 95 K C 1.428 178.020 176.600 -0.013 0.000 1.026 95 K CA 1.167 57.442 56.287 -0.020 0.000 1.070 95 K CB -0.563 31.951 32.500 0.023 0.000 0.887 95 K HN 0.829 nan 8.250 nan 0.000 0.481 96 G N 2.935 111.732 108.800 -0.004 0.000 2.189 96 G HA2 -0.321 3.639 3.960 0.001 0.000 0.267 96 G HA3 -0.321 3.639 3.960 0.001 0.000 0.267 96 G C 0.171 175.072 174.900 0.002 0.000 0.975 96 G CA 0.502 45.604 45.100 0.004 0.000 0.644 96 G HN 0.746 nan 8.290 nan 0.000 0.537 97 E N -0.200 119.993 120.200 -0.013 0.000 2.989 97 E HA 0.428 4.778 4.350 0.001 0.000 0.207 97 E C -0.130 176.472 176.600 0.003 0.000 0.989 97 E CA 0.399 56.796 56.400 -0.004 0.000 1.186 97 E CB 1.003 30.697 29.700 -0.012 0.000 1.141 97 E HN 0.251 nan 8.360 nan 0.000 0.454 98 S N -0.101 115.608 115.700 0.016 0.000 2.680 98 S HA 0.442 4.913 4.470 0.001 0.000 0.262 98 S C 0.465 175.101 174.600 0.060 0.000 1.138 98 S CA -0.209 58.021 58.200 0.050 0.000 1.072 98 S CB 0.979 64.215 63.200 0.061 0.000 1.097 98 S HN 0.238 nan 8.310 nan 0.000 0.468 99 A N 4.278 127.140 122.820 0.070 0.000 1.933 99 A HA 0.063 4.384 4.320 0.001 0.000 0.218 99 A C 1.602 179.230 177.584 0.072 0.000 1.175 99 A CA 1.417 53.489 52.037 0.060 0.000 0.628 99 A CB -0.761 18.275 19.000 0.060 0.000 0.814 99 A HN 0.948 nan 8.150 nan 0.000 0.444 100 F N 0.813 120.739 119.950 -0.039 0.000 2.075 100 F HA -0.166 4.361 4.527 0.000 0.000 0.297 100 F C 2.269 178.036 175.800 -0.055 0.000 1.113 100 F CA 2.073 60.031 58.000 -0.069 0.000 1.218 100 F CB -0.513 38.436 39.000 -0.085 0.000 0.984 100 F HN 0.027 nan 8.300 nan 0.000 0.472 101 V N 0.650 120.530 119.914 -0.057 0.000 2.295 101 V HA -0.307 3.814 4.120 0.001 0.000 0.246 101 V C 2.763 178.779 176.094 -0.130 0.000 1.049 101 V CA 1.836 64.057 62.300 -0.133 0.000 1.024 101 V CB -1.675 30.160 31.823 0.020 0.000 0.648 101 V HN 0.504 nan 8.190 nan 0.000 0.447 102 A N 0.002 122.785 122.820 -0.061 0.000 1.902 102 A HA -0.269 4.052 4.320 0.001 0.000 0.217 102 A C 2.203 179.750 177.584 -0.061 0.000 1.181 102 A CA 2.143 54.157 52.037 -0.040 0.000 0.623 102 A CB -0.513 18.482 19.000 -0.008 0.000 0.818 102 A HN 0.554 nan 8.150 nan 0.000 0.443 103 E N -0.036 120.109 120.200 -0.090 0.000 2.208 103 E HA -0.026 4.325 4.350 0.001 0.000 0.193 103 E C 1.001 177.528 176.600 -0.121 0.000 0.988 103 E CA 0.939 57.293 56.400 -0.077 0.000 0.828 103 E CB -0.502 29.165 29.700 -0.055 0.000 0.763 103 E HN 0.516 nan 8.360 nan 0.000 0.478 107 A N 1.598 124.468 122.820 0.082 0.000 1.898 107 A HA 0.081 4.402 4.320 0.001 0.000 0.216 107 A C 2.251 179.954 177.584 0.198 0.000 1.181 107 A CA 2.376 54.514 52.037 0.170 0.000 0.620 107 A CB -0.495 18.582 19.000 0.129 0.000 0.819 107 A HN 0.218 nan 8.150 nan 0.000 0.442 108 A N -0.064 122.823 122.820 0.112 0.000 1.933 108 A HA -0.143 4.177 4.320 0.001 0.000 0.218 108 A C 2.104 179.751 177.584 0.106 0.000 1.175 108 A CA 1.818 53.920 52.037 0.108 0.000 0.628 108 A CB -0.378 18.660 19.000 0.065 0.000 0.814 108 A HN 0.559 nan 8.150 nan 0.000 0.444 109 K N -0.555 119.892 120.400 0.078 0.000 2.001 109 K HA -0.138 4.182 4.320 0.001 0.000 0.208 109 K C 2.116 178.740 176.600 0.038 0.000 1.048 109 K CA 1.439 57.757 56.287 0.052 0.000 0.932 109 K CB -0.183 32.338 32.500 0.035 0.000 0.715 109 K HN 0.640 nan 8.250 nan 0.000 0.437 110 E N 0.435 120.659 120.200 0.040 0.000 2.160 110 E HA -0.204 4.147 4.350 0.001 0.000 0.195 110 E C 0.779 177.258 176.600 -0.201 0.000 0.991 110 E CA 1.313 57.673 56.400 -0.067 0.000 0.810 110 E CB 0.106 29.767 29.700 -0.064 0.000 0.742 110 E HN 0.420 nan 8.360 nan 0.000 0.466 111 H N -1.034 118.058 119.070 0.036 0.000 2.505 111 H HA 0.311 4.867 4.556 0.001 0.000 0.286 111 H C -0.313 175.037 175.328 0.037 0.000 1.072 111 H CA 0.407 56.477 56.048 0.037 0.000 1.141 111 H CB 0.800 30.593 29.762 0.052 0.000 1.550 111 H HN -0.047 nan 8.280 nan 0.000 0.547 112 S N 1.005 116.764 115.700 0.098 0.000 3.550 112 S HA -0.180 4.290 4.470 0.001 0.000 0.372 112 S C 0.141 174.797 174.600 0.093 0.000 0.966 112 S CA 0.124 58.370 58.200 0.076 0.000 1.229 112 S CB -1.632 61.598 63.200 0.049 0.000 0.917 112 S HN 0.383 nan 8.310 nan 0.000 0.496 113 L N 0.724 122.013 121.223 0.111 0.000 2.399 113 L HA 0.333 4.674 4.340 0.001 0.000 0.266 113 L C 0.996 177.918 176.870 0.087 0.000 1.114 113 L CA -0.499 54.406 54.840 0.108 0.000 0.804 113 L CB 0.662 42.796 42.059 0.126 0.000 1.146 113 L HN 0.112 nan 8.230 nan 0.000 0.451 114 T N 2.732 117.337 114.554 0.085 0.000 2.727 114 T HA 0.413 4.763 4.350 0.001 0.000 0.295 114 T C -0.115 174.620 174.700 0.060 0.000 0.915 114 T CA -0.345 61.800 62.100 0.074 0.000 1.066 114 T CB 0.358 69.273 68.868 0.079 0.000 0.891 114 T HN 0.439 nan 8.240 nan 0.000 0.516 115 V N 0.460 120.416 119.914 0.069 0.000 3.147 115 V HA 0.733 4.854 4.120 0.001 0.000 0.306 115 V C -1.498 174.672 176.094 0.127 0.000 1.209 115 V CA -1.258 61.085 62.300 0.073 0.000 1.023 115 V CB 2.703 34.562 31.823 0.060 0.000 1.059 115 V HN 0.504 nan 8.190 nan 0.000 0.435 116 D N 2.004 122.526 120.400 0.204 0.000 2.256 116 D HA 0.707 5.347 4.640 0.001 0.000 0.246 116 D C -0.763 175.665 176.300 0.215 0.000 1.042 116 D CA -0.058 54.076 54.000 0.224 0.000 0.841 116 D CB 2.383 43.375 40.800 0.319 0.000 1.223 116 D HN 0.629 nan 8.370 nan 0.000 0.470 117 L N 2.588 123.903 121.223 0.153 0.000 2.322 117 L HA 0.605 4.945 4.340 0.001 0.000 0.281 117 L C -0.174 176.773 176.870 0.127 0.000 1.014 117 L CA -0.721 54.201 54.840 0.137 0.000 0.815 117 L CB 0.987 43.103 42.059 0.095 0.000 1.247 117 L HN 0.195 nan 8.230 nan 0.000 0.421 118 L N 1.225 122.536 121.223 0.146 0.000 2.491 118 L HA 0.837 5.177 4.340 0.001 0.000 0.254 118 L C -1.326 175.614 176.870 0.117 0.000 1.048 118 L CA -0.863 54.047 54.840 0.116 0.000 0.855 118 L CB 2.396 44.525 42.059 0.116 0.000 1.466 118 L HN 0.668 nan 8.230 nan 0.000 0.409 119 E N -0.488 119.762 120.200 0.083 0.000 2.412 119 E HA 0.662 5.012 4.350 0.001 0.000 0.279 119 E C 0.089 176.719 176.600 0.049 0.000 0.984 119 E CA -0.544 55.903 56.400 0.079 0.000 0.788 119 E CB 1.890 31.633 29.700 0.073 0.000 1.277 119 E HN 1.119 nan 8.360 nan 0.000 0.455 120 G N 2.331 111.160 108.800 0.048 0.000 2.611 120 G HA2 -0.460 3.500 3.960 0.001 0.000 0.301 120 G HA3 -0.460 3.500 3.960 0.001 0.000 0.301 120 G C 0.578 175.464 174.900 -0.023 0.000 1.233 120 G CA 0.909 46.014 45.100 0.010 0.000 0.993 120 G HN 0.782 nan 8.290 nan 0.000 0.553 121 D N 0.753 121.135 120.400 -0.030 0.000 2.265 121 D HA 0.001 4.642 4.640 0.001 0.000 0.208 121 D C 2.417 178.694 176.300 -0.039 0.000 0.977 121 D CA 1.782 55.757 54.000 -0.042 0.000 0.871 121 D CB -0.181 40.594 40.800 -0.042 0.000 0.925 121 D HN 0.656 nan 8.370 nan 0.000 0.485 122 E N -0.414 119.769 120.200 -0.028 0.000 2.160 122 E HA -0.166 4.185 4.350 0.001 0.000 0.195 122 E C 2.147 178.722 176.600 -0.043 0.000 0.991 122 E CA 0.635 57.009 56.400 -0.044 0.000 0.810 122 E CB 0.017 29.703 29.700 -0.023 0.000 0.742 122 E HN 0.462 nan 8.360 nan 0.000 0.466 123 I N 1.378 121.964 120.570 0.027 0.000 2.193 123 I HA -0.261 3.910 4.170 0.001 0.000 0.240 123 I C 1.911 178.105 176.117 0.127 0.000 1.084 123 I CA 1.190 62.578 61.300 0.147 0.000 1.365 123 I CB -0.353 37.710 38.000 0.105 0.000 1.064 123 I HN 0.098 nan 8.210 nan 0.000 0.410 124 N N 0.736 119.450 118.700 0.023 0.000 2.166 124 N HA -0.187 4.553 4.740 0.001 0.000 0.186 124 N C 1.750 177.251 175.510 -0.016 0.000 1.019 124 N CA 1.010 54.065 53.050 0.009 0.000 0.856 124 N CB -0.037 38.425 38.487 -0.042 0.000 0.993 124 N HN 0.353 nan 8.380 nan 0.000 0.426 125 K N 0.861 121.223 120.400 -0.064 0.000 2.062 125 K HA -0.068 4.253 4.320 0.001 0.000 0.205 125 K C 2.162 178.648 176.600 -0.190 0.000 1.051 125 K CA 0.622 56.845 56.287 -0.106 0.000 0.941 125 K CB -0.038 32.398 32.500 -0.107 0.000 0.719 125 K HN 0.098 nan 8.250 nan 0.000 0.440 126 R N -0.068 120.247 120.500 -0.310 0.000 2.092 126 R HA -0.096 4.245 4.340 0.001 0.000 0.231 126 R C 0.010 175.870 176.300 -0.732 0.000 1.119 126 R CA 0.988 56.688 56.100 -0.665 0.000 0.970 126 R CB 0.273 29.873 30.300 -1.166 0.000 0.864 126 R HN 0.152 nan 8.270 nan 0.000 0.440 127 W N 1.592 122.821 121.300 -0.118 0.000 2.453 127 W HA 0.357 5.018 4.660 0.001 0.000 0.298 127 W C -2.577 173.925 176.519 -0.029 0.000 0.983 127 W CA -2.791 54.498 57.345 -0.093 0.000 1.600 127 W CB 0.955 30.309 29.460 -0.177 0.000 1.430 127 W HN -0.062 nan 8.180 nan 0.000 0.422 128 P HA 0.088 nan 4.420 nan 0.000 0.264 128 P C 0.999 178.292 177.300 -0.011 0.000 1.183 128 P CA 1.831 64.939 63.100 0.013 0.000 0.763 128 P CB 0.803 32.477 31.700 -0.044 0.000 0.807 129 G N 2.293 111.077 108.800 -0.027 0.000 2.253 129 G HA2 -0.165 3.795 3.960 0.001 0.000 0.209 129 G HA3 -0.165 3.795 3.960 0.001 0.000 0.209 129 G C -0.004 175.039 174.900 0.239 0.000 0.997 129 G CA -0.475 44.578 45.100 -0.078 0.000 0.640 129 G HN 0.467 nan 8.290 nan 0.000 0.496 130 I N 2.659 123.366 120.570 0.228 0.000 2.354 130 I HA 0.505 4.675 4.170 0.001 0.000 0.292 130 I C 0.123 176.260 176.117 0.034 0.000 0.989 130 I CA -0.172 61.238 61.300 0.182 0.000 1.188 130 I CB 1.934 40.054 38.000 0.199 0.000 1.342 130 I HN 0.208 nan 8.210 nan 0.000 0.457 131 T N 3.702 118.233 114.554 -0.039 0.000 2.991 131 T HA 0.569 4.920 4.350 0.001 0.000 0.347 131 T C -0.434 174.132 174.700 -0.223 0.000 1.122 131 T CA -0.705 61.314 62.100 -0.135 0.000 1.062 131 T CB 0.595 69.366 68.868 -0.162 0.000 1.043 131 T HN 0.336 nan 8.240 nan 0.000 0.491 132 V N 0.557 120.297 119.914 -0.290 0.000 2.769 132 V HA 0.836 4.956 4.120 0.001 0.000 0.312 132 V C -2.788 173.034 176.094 -0.453 0.000 1.058 132 V CA -2.981 59.030 62.300 -0.483 0.000 0.952 132 V CB 1.044 32.436 31.823 -0.719 0.000 1.019 132 V HN 0.471 nan 8.190 nan 0.000 0.445 133 P HA 0.234 nan 4.420 nan 0.000 0.271 133 P C 0.559 177.767 177.300 -0.153 0.000 1.233 133 P CA -0.192 62.720 63.100 -0.314 0.000 0.789 133 P CB 0.475 32.021 31.700 -0.256 0.000 0.951 134 E N 0.500 120.668 120.200 -0.054 0.000 2.338 134 E HA -0.166 4.184 4.350 0.001 0.000 0.197 134 E C 0.818 177.461 176.600 0.071 0.000 1.007 134 E CA 1.026 57.425 56.400 -0.001 0.000 0.849 134 E CB -0.492 29.203 29.700 -0.009 0.000 0.774 134 E HN 0.582 nan 8.360 nan 0.000 0.506 135 N N -0.637 118.147 118.700 0.140 0.000 2.370 135 N HA -0.064 4.676 4.740 0.001 0.000 0.198 135 N C -0.348 175.319 175.510 0.261 0.000 1.156 135 N CA -0.060 53.093 53.050 0.173 0.000 0.839 135 N CB 0.113 38.693 38.487 0.155 0.000 0.989 135 N HN -0.069 nan 8.380 nan 0.000 0.468 136 Y N 1.499 121.800 120.300 0.003 0.000 2.320 136 Y HA 0.340 4.891 4.550 0.001 0.000 0.324 136 Y C 0.230 176.141 175.900 0.019 0.000 1.190 136 Y CA -1.499 56.607 58.100 0.010 0.000 1.215 136 Y CB 0.796 39.211 38.460 -0.075 0.000 1.221 136 Y HN 0.213 nan 8.280 nan 0.000 0.486 137 N N 1.048 119.840 118.700 0.154 0.000 2.577 137 N HA 0.866 5.607 4.740 0.001 0.000 0.285 137 N C -1.666 173.962 175.510 0.197 0.000 1.309 137 N CA -0.922 52.212 53.050 0.139 0.000 0.798 137 N CB 1.930 40.472 38.487 0.092 0.000 1.463 137 N HN 0.624 nan 8.380 nan 0.000 0.518 138 A N -0.647 122.291 122.820 0.197 0.000 2.610 138 A HA 0.705 5.026 4.320 0.001 0.000 0.291 138 A C -1.717 175.992 177.584 0.209 0.000 1.086 138 A CA -0.790 51.398 52.037 0.252 0.000 0.677 138 A CB 1.050 20.261 19.000 0.352 0.000 1.278 138 A HN 0.815 nan 8.150 nan 0.000 0.414 139 I N 0.589 121.277 120.570 0.197 0.000 2.499 139 I HA 0.715 4.885 4.170 0.001 0.000 0.288 139 I C -1.877 174.379 176.117 0.232 0.000 1.048 139 I CA -0.791 60.613 61.300 0.174 0.000 1.062 139 I CB 1.171 39.215 38.000 0.074 0.000 1.238 139 I HN 0.659 nan 8.210 nan 0.000 0.426 140 F N 7.330 127.356 119.950 0.127 0.000 2.443 140 F HA 0.498 5.026 4.527 0.001 0.000 0.335 140 F C -0.409 175.452 175.800 0.101 0.000 1.104 140 F CA -0.484 57.592 58.000 0.126 0.000 1.013 140 F CB 1.444 40.623 39.000 0.298 0.000 1.136 140 F HN 0.524 nan 8.300 nan 0.000 0.470 141 E N 8.313 128.095 120.200 -0.698 0.000 2.183 141 E HA 0.330 4.680 4.350 0.001 0.000 0.250 141 E C -2.077 173.992 176.600 -0.885 0.000 0.901 141 E CA -2.324 53.747 56.400 -0.549 0.000 0.741 141 E CB 1.180 30.696 29.700 -0.307 0.000 1.182 141 E HN 0.376 nan 8.360 nan 0.000 0.425 142 P HA -0.111 nan 4.420 nan 0.000 0.222 142 P C -0.070 177.184 177.300 -0.078 0.000 1.147 142 P CA 1.041 63.908 63.100 -0.388 0.000 0.790 142 P CB 0.189 31.908 31.700 0.031 0.000 0.780 143 N N -1.132 117.556 118.700 -0.019 0.000 2.230 143 N HA 0.089 4.830 4.740 0.001 0.000 0.202 143 N C 0.347 175.977 175.510 0.200 0.000 1.119 143 N CA -0.198 52.953 53.050 0.167 0.000 0.851 143 N CB 0.228 38.856 38.487 0.234 0.000 0.990 143 N HN -0.006 nan 8.380 nan 0.000 0.497 144 S N -0.642 115.020 115.700 -0.063 0.000 2.681 144 S HA 0.786 5.256 4.470 0.001 0.000 0.270 144 S C 0.699 175.355 174.600 0.092 0.000 1.209 144 S CA -0.353 57.726 58.200 -0.202 0.000 0.988 144 S CB 1.454 64.422 63.200 -0.386 0.000 1.006 144 S HN 0.400 nan 8.310 nan 0.000 0.558 145 G N -0.722 108.169 108.800 0.152 0.000 2.529 145 G HA2 0.477 4.437 3.960 0.001 0.000 0.238 145 G HA3 0.477 4.437 3.960 0.001 0.000 0.238 145 G C -1.941 172.967 174.900 0.013 0.000 1.207 145 G CA -0.370 44.758 45.100 0.046 0.000 0.928 145 G HN 0.662 nan 8.290 nan 0.000 0.495 146 V N 0.906 120.710 119.914 -0.182 0.000 2.531 146 V HA 0.596 4.716 4.120 0.001 0.000 0.301 146 V C -0.374 175.477 176.094 -0.404 0.000 1.034 146 V CA -0.465 61.726 62.300 -0.182 0.000 0.865 146 V CB 1.369 33.147 31.823 -0.075 0.000 0.995 146 V HN 0.575 nan 8.190 nan 0.000 0.424 147 L N 4.286 125.286 121.223 -0.372 0.000 2.322 147 L HA 0.571 4.912 4.340 0.001 0.000 0.279 147 L C -0.900 175.523 176.870 -0.744 0.000 1.036 147 L CA -0.387 54.168 54.840 -0.476 0.000 0.807 147 L CB 1.504 43.293 42.059 -0.449 0.000 1.226 147 L HN 0.491 nan 8.230 nan 0.000 0.433 148 F N 0.990 120.757 119.950 -0.305 0.000 2.384 148 F HA 0.117 4.645 4.527 0.001 0.000 0.359 148 F C 1.594 177.182 175.800 -0.354 0.000 1.143 148 F CA -0.407 57.400 58.000 -0.322 0.000 1.216 148 F CB 0.698 39.528 39.000 -0.284 0.000 1.512 148 F HN 0.599 nan 8.300 nan 0.000 0.573 149 S N 0.555 115.984 115.700 -0.453 0.000 2.374 149 S HA -0.274 4.197 4.470 0.001 0.000 0.227 149 S C 1.656 176.051 174.600 -0.343 0.000 1.037 149 S CA 1.712 59.476 58.200 -0.728 0.000 1.024 149 S CB -0.348 62.035 63.200 -1.362 0.000 0.861 149 S HN 0.671 nan 8.310 nan 0.000 0.456 150 E N 1.543 121.608 120.200 -0.224 0.000 2.106 150 E HA -0.063 4.287 4.350 0.001 0.000 0.192 150 E C 1.938 178.433 176.600 -0.174 0.000 0.984 150 E CA 0.989 57.303 56.400 -0.142 0.000 0.806 150 E CB -0.248 29.405 29.700 -0.078 0.000 0.750 150 E HN 0.483 nan 8.360 nan 0.000 0.458 151 N N 0.387 118.982 118.700 -0.174 0.000 2.188 151 N HA -0.114 4.626 4.740 0.001 0.000 0.184 151 N C 1.685 177.055 175.510 -0.232 0.000 1.018 151 N CA 0.823 53.719 53.050 -0.256 0.000 0.858 151 N CB -0.472 37.922 38.487 -0.154 0.000 0.989 151 N HN 0.196 nan 8.380 nan 0.000 0.426 152 C N 0.552 119.769 119.300 -0.140 0.000 2.432 152 C HA 0.048 4.508 4.460 0.001 0.000 0.277 152 C C 2.687 177.632 174.990 -0.075 0.000 1.249 152 C CA 0.080 59.029 59.018 -0.116 0.000 1.725 152 C CB -1.001 26.771 27.740 0.053 0.000 2.028 152 C HN 0.402 nan 8.230 nan 0.000 0.477 153 I N 0.332 120.908 120.570 0.010 0.000 2.252 153 I HA -0.191 3.980 4.170 0.001 0.000 0.245 153 I C 2.862 178.959 176.117 -0.034 0.000 1.102 153 I CA 1.372 62.685 61.300 0.022 0.000 1.385 153 I CB -0.535 37.384 38.000 -0.135 0.000 1.064 153 I HN 0.323 nan 8.210 nan 0.000 0.414 154 R N 1.051 121.467 120.500 -0.141 0.000 2.081 154 R HA -0.170 4.171 4.340 0.001 0.000 0.235 154 R C 2.398 178.632 176.300 -0.109 0.000 1.131 154 R CA 1.582 57.578 56.100 -0.172 0.000 0.960 154 R CB -0.233 29.844 30.300 -0.372 0.000 0.856 154 R HN 0.348 nan 8.270 nan 0.000 0.436 155 A N 0.156 122.883 122.820 -0.156 0.000 1.858 155 A HA -0.193 4.127 4.320 0.001 0.000 0.216 155 A C 1.943 179.543 177.584 0.026 0.000 1.190 155 A CA 1.285 53.312 52.037 -0.017 0.000 0.617 155 A CB -0.937 18.001 19.000 -0.104 0.000 0.827 155 A HN 0.438 nan 8.150 nan 0.000 0.443 156 Y N -0.124 120.134 120.300 -0.069 0.000 2.207 156 Y HA -0.203 4.347 4.550 0.001 0.000 0.287 156 Y C 2.567 178.485 175.900 0.030 0.000 1.156 156 Y CA 1.499 59.540 58.100 -0.099 0.000 1.182 156 Y CB -0.578 37.825 38.460 -0.095 0.000 0.979 156 Y HN 0.390 nan 8.280 nan 0.000 0.521 157 R N 0.508 121.115 120.500 0.178 0.000 2.066 157 R HA -0.162 4.179 4.340 0.001 0.000 0.232 157 R C 1.989 178.364 176.300 0.124 0.000 1.131 157 R CA 1.809 57.979 56.100 0.118 0.000 0.955 157 R CB -0.158 30.179 30.300 0.061 0.000 0.851 157 R HN 0.380 nan 8.270 nan 0.000 0.432 158 E N 0.354 120.633 120.200 0.132 0.000 2.077 158 E HA -0.188 4.163 4.350 0.001 0.000 0.193 158 E C 2.073 178.769 176.600 0.160 0.000 0.989 158 E CA 1.395 57.881 56.400 0.145 0.000 0.800 158 E CB -0.053 29.758 29.700 0.185 0.000 0.746 158 E HN 0.350 nan 8.360 nan 0.000 0.452 159 L N 0.426 121.771 121.223 0.203 0.000 2.056 159 L HA -0.128 4.212 4.340 0.001 0.000 0.207 159 L C 2.559 179.579 176.870 0.251 0.000 1.078 159 L CA 0.940 55.934 54.840 0.256 0.000 0.749 159 L CB -0.412 41.868 42.059 0.367 0.000 0.901 159 L HN 0.137 nan 8.230 nan 0.000 0.433 160 A N 0.013 122.991 122.820 0.263 0.000 1.877 160 A HA -0.207 4.114 4.320 0.001 0.000 0.216 160 A C 2.184 179.826 177.584 0.097 0.000 1.186 160 A CA 1.593 53.728 52.037 0.165 0.000 0.620 160 A CB -0.446 18.637 19.000 0.139 0.000 0.822 160 A HN 0.436 nan 8.150 nan 0.000 0.443 161 E N -0.195 120.062 120.200 0.094 0.000 2.077 161 E HA -0.129 4.222 4.350 0.001 0.000 0.193 161 E C 2.254 178.897 176.600 0.071 0.000 0.989 161 E CA 0.897 57.338 56.400 0.069 0.000 0.800 161 E CB -0.321 29.417 29.700 0.064 0.000 0.746 161 E HN 0.611 nan 8.360 nan 0.000 0.452 162 A N 1.428 124.300 122.820 0.086 0.000 2.024 162 A HA -0.170 4.151 4.320 0.001 0.000 0.220 162 A C 1.866 179.487 177.584 0.062 0.000 1.164 162 A CA 1.130 53.213 52.037 0.075 0.000 0.643 162 A CB -0.306 18.748 19.000 0.089 0.000 0.806 162 A HN 0.076 nan 8.150 nan 0.000 0.451 163 R N -1.571 118.967 120.500 0.062 0.000 2.426 163 R HA 0.274 4.614 4.340 0.001 0.000 0.263 163 R C 1.123 177.444 176.300 0.035 0.000 0.961 163 R CA 0.493 56.617 56.100 0.040 0.000 1.086 163 R CB 0.009 30.322 30.300 0.022 0.000 1.186 163 R HN 0.649 nan 8.270 nan 0.000 0.537 164 G N 0.224 109.052 108.800 0.046 0.000 2.195 164 G HA2 -0.286 3.675 3.960 0.001 0.000 0.224 164 G HA3 -0.286 3.675 3.960 0.001 0.000 0.224 164 G C 0.284 175.225 174.900 0.067 0.000 0.990 164 G CA -0.136 44.995 45.100 0.053 0.000 0.639 164 G HN 0.478 nan 8.290 nan 0.000 0.514 165 A N 0.582 123.432 122.820 0.050 0.000 2.462 165 A HA 0.586 4.906 4.320 0.001 0.000 0.243 165 A C 0.452 178.050 177.584 0.024 0.000 1.076 165 A CA 0.399 52.456 52.037 0.033 0.000 0.773 165 A CB 0.426 19.431 19.000 0.008 0.000 1.010 165 A HN 0.204 nan 8.150 nan 0.000 0.493 166 K N 1.437 121.830 120.400 -0.011 0.000 2.182 166 K HA 0.548 4.868 4.320 0.001 0.000 0.262 166 K C -1.224 175.296 176.600 -0.133 0.000 0.957 166 K CA -0.545 55.718 56.287 -0.040 0.000 0.842 166 K CB 1.899 34.403 32.500 0.006 0.000 1.099 166 K HN 0.339 nan 8.250 nan 0.000 0.438 167 V N 3.835 123.690 119.914 -0.098 0.000 2.407 167 V HA 0.236 4.357 4.120 0.001 0.000 0.291 167 V C -0.718 175.298 176.094 -0.130 0.000 1.018 167 V CA -0.994 61.233 62.300 -0.121 0.000 0.842 167 V CB 1.502 33.284 31.823 -0.068 0.000 0.996 167 V HN 0.503 nan 8.190 nan 0.000 0.426 168 L N 6.815 127.923 121.223 -0.191 0.000 2.259 168 L HA 0.624 4.965 4.340 0.001 0.000 0.288 168 L C 0.682 177.454 176.870 -0.164 0.000 1.051 168 L CA 0.475 55.209 54.840 -0.177 0.000 0.824 168 L CB 1.213 43.107 42.059 -0.275 0.000 1.206 168 L HN 0.865 nan 8.230 nan 0.000 0.429 169 T N 0.293 114.766 114.554 -0.136 0.000 2.881 169 T HA 0.322 4.672 4.350 0.001 0.000 0.278 169 T C 0.429 175.017 174.700 -0.187 0.000 0.982 169 T CA -0.313 61.652 62.100 -0.225 0.000 0.989 169 T CB 0.495 69.192 68.868 -0.285 0.000 1.058 169 T HN 0.635 nan 8.240 nan 0.000 0.529 170 H N -1.284 117.696 119.070 -0.150 0.000 2.690 170 H HA -0.126 4.431 4.556 0.001 0.000 0.309 170 H C -0.432 174.763 175.328 -0.221 0.000 1.138 170 H CA 1.199 57.122 56.048 -0.208 0.000 1.142 170 H CB -2.396 27.299 29.762 -0.112 0.000 1.410 170 H HN 0.732 nan 8.280 nan 0.000 0.409 171 T N 0.817 115.258 114.554 -0.188 0.000 2.864 171 T HA 0.338 4.688 4.350 0.001 0.000 0.299 171 T C 0.516 175.075 174.700 -0.234 0.000 1.011 171 T CA -0.750 61.252 62.100 -0.164 0.000 0.975 171 T CB 1.925 70.722 68.868 -0.118 0.000 0.962 171 T HN 0.274 nan 8.240 nan 0.000 0.448 172 R N 3.147 123.503 120.500 -0.240 0.000 2.202 172 R HA 0.507 4.847 4.340 0.001 0.000 0.334 172 R C -0.541 175.639 176.300 -0.199 0.000 1.036 172 R CA -0.418 55.521 56.100 -0.270 0.000 0.878 172 R CB 0.434 30.561 30.300 -0.288 0.000 1.067 172 R HN 0.405 nan 8.270 nan 0.000 0.457 173 V N 5.449 125.241 119.914 -0.205 0.000 2.508 173 V HA 0.027 4.147 4.120 0.001 0.000 0.281 173 V C 0.688 176.629 176.094 -0.255 0.000 1.041 173 V CA 0.415 62.570 62.300 -0.242 0.000 1.016 173 V CB 1.329 32.983 31.823 -0.281 0.000 0.984 173 V HN 0.939 nan 8.190 nan 0.000 0.478 174 E N 2.182 122.228 120.200 -0.257 0.000 2.447 174 E HA 0.173 4.523 4.350 0.001 0.000 0.204 174 E C -0.108 176.361 176.600 -0.219 0.000 0.977 174 E CA 0.076 56.368 56.400 -0.181 0.000 0.950 174 E CB 0.690 30.324 29.700 -0.110 0.000 0.975 174 E HN 0.726 nan 8.360 nan 0.000 0.496 175 D N -1.137 119.020 120.400 -0.405 0.000 2.653 175 D HA 0.293 4.933 4.640 0.001 0.000 0.258 175 D C -1.739 174.223 176.300 -0.564 0.000 1.252 175 D CA -0.589 53.215 54.000 -0.326 0.000 0.777 175 D CB 1.272 42.006 40.800 -0.109 0.000 1.339 175 D HN -0.197 nan 8.370 nan 0.000 0.422 176 F N 0.558 120.510 119.950 0.003 0.000 2.563 176 F HA 0.398 4.925 4.527 0.001 0.000 0.316 176 F C -0.129 175.653 175.800 -0.031 0.000 1.076 176 F CA -0.851 57.141 58.000 -0.013 0.000 0.921 176 F CB 1.980 40.969 39.000 -0.018 0.000 1.209 176 F HN -0.045 nan 8.300 nan 0.000 0.462 177 D N 2.863 123.346 120.400 0.140 0.000 2.469 177 D HA 0.390 5.030 4.640 0.001 0.000 0.251 177 D C -1.269 175.031 176.300 -0.000 0.000 1.173 177 D CA -0.227 53.802 54.000 0.048 0.000 0.882 177 D CB 0.848 41.666 40.800 0.029 0.000 1.129 177 D HN 0.208 nan 8.370 nan 0.000 0.549 178 I N 2.609 123.120 120.570 -0.098 0.000 2.377 178 I HA 0.376 4.547 4.170 0.001 0.000 0.293 178 I C 0.684 176.704 176.117 -0.161 0.000 0.987 178 I CA -0.737 60.429 61.300 -0.224 0.000 1.185 178 I CB 0.923 38.539 38.000 -0.640 0.000 1.341 178 I HN 0.380 nan 8.210 nan 0.000 0.455 179 S N 7.094 122.746 115.700 -0.081 0.000 2.671 179 S HA 0.648 5.118 4.470 0.001 0.000 0.299 179 S C -2.082 172.526 174.600 0.014 0.000 1.116 179 S CA -1.241 56.950 58.200 -0.015 0.000 0.912 179 S CB 2.302 65.504 63.200 0.005 0.000 1.130 179 S HN 0.443 nan 8.310 nan 0.000 0.501 180 P HA -0.056 nan 4.420 nan 0.000 0.221 180 P C 0.289 177.613 177.300 0.039 0.000 1.145 180 P CA 1.449 64.580 63.100 0.051 0.000 0.795 180 P CB -0.172 31.553 31.700 0.042 0.000 0.775 181 D N -1.538 118.881 120.400 0.032 0.000 2.540 181 D HA 0.088 4.729 4.640 0.001 0.000 0.229 181 D C 0.113 176.443 176.300 0.050 0.000 1.250 181 D CA -0.172 53.850 54.000 0.036 0.000 0.817 181 D CB 0.384 41.201 40.800 0.028 0.000 1.060 181 D HN 0.189 nan 8.370 nan 0.000 0.508 182 S N -0.689 115.038 115.700 0.045 0.000 2.627 182 S HA 0.548 5.018 4.470 0.001 0.000 0.268 182 S C -1.040 173.582 174.600 0.036 0.000 1.130 182 S CA -0.450 57.791 58.200 0.067 0.000 0.819 182 S CB 1.602 64.860 63.200 0.096 0.000 1.100 182 S HN 0.453 nan 8.310 nan 0.000 0.465 183 V N -1.156 118.789 119.914 0.052 0.000 3.040 183 V HA 0.971 5.091 4.120 0.001 0.000 0.312 183 V C -0.849 175.290 176.094 0.075 0.000 1.115 183 V CA -0.764 61.559 62.300 0.039 0.000 0.998 183 V CB 1.555 33.396 31.823 0.031 0.000 1.042 183 V HN 1.339 nan 8.190 nan 0.000 0.433 184 K N 2.514 122.965 120.400 0.085 0.000 2.527 184 K HA 0.790 5.110 4.320 0.001 0.000 0.260 184 K C -1.489 175.165 176.600 0.090 0.000 0.937 184 K CA -0.786 55.554 56.287 0.089 0.000 0.826 184 K CB 2.510 35.044 32.500 0.057 0.000 1.359 184 K HN 1.071 nan 8.250 nan 0.000 0.434 185 I N -1.022 119.588 120.570 0.067 0.000 2.934 185 I HA 0.593 4.763 4.170 0.001 0.000 0.306 185 I C -0.946 175.157 176.117 -0.024 0.000 1.110 185 I CA -0.793 60.491 61.300 -0.026 0.000 1.019 185 I CB 2.287 40.272 38.000 -0.026 0.000 1.227 185 I HN 0.406 nan 8.210 nan 0.000 0.434 186 E N 2.989 123.130 120.200 -0.098 0.000 2.183 186 E HA 0.567 4.918 4.350 0.001 0.000 0.271 186 E C -0.886 175.680 176.600 -0.057 0.000 0.919 186 E CA -0.284 56.072 56.400 -0.073 0.000 0.781 186 E CB 2.390 32.038 29.700 -0.088 0.000 1.140 186 E HN 0.857 nan 8.360 nan 0.000 0.402 187 T N -2.210 112.332 114.554 -0.021 0.000 2.889 187 T HA 0.529 4.879 4.350 0.001 0.000 0.315 187 T C 0.917 175.612 174.700 -0.009 0.000 1.291 187 T CA -0.197 61.906 62.100 0.005 0.000 1.028 187 T CB 1.571 70.504 68.868 0.109 0.000 1.235 187 T HN 0.243 nan 8.240 nan 0.000 0.491 188 A N 2.077 124.890 122.820 -0.012 0.000 1.896 188 A HA -0.171 4.150 4.320 0.001 0.000 0.220 188 A C 1.750 179.328 177.584 -0.010 0.000 1.206 188 A CA 2.201 54.229 52.037 -0.016 0.000 0.647 188 A CB -1.363 17.628 19.000 -0.015 0.000 0.828 188 A HN 0.940 nan 8.150 nan 0.000 0.455 189 N N -0.623 118.089 118.700 0.020 0.000 2.370 189 N HA 0.377 5.118 4.740 0.001 0.000 0.198 189 N C 0.320 175.818 175.510 -0.020 0.000 1.156 189 N CA 0.223 53.287 53.050 0.023 0.000 0.839 189 N CB 0.245 38.772 38.487 0.067 0.000 0.989 189 N HN 0.655 nan 8.380 nan 0.000 0.468 190 G N -0.526 108.211 108.800 -0.104 0.000 2.321 190 G HA2 -0.029 3.931 3.960 0.001 0.000 0.339 190 G HA3 -0.029 3.931 3.960 0.001 0.000 0.339 190 G C -1.307 173.276 174.900 -0.529 0.000 1.518 190 G CA -0.877 44.035 45.100 -0.314 0.000 0.994 190 G HN -0.013 nan 8.290 nan 0.000 0.668 191 S N -0.258 115.140 115.700 -0.503 0.000 2.578 191 S HA 0.798 5.268 4.470 0.001 0.000 0.283 191 S C -1.029 173.222 174.600 -0.582 0.000 1.195 191 S CA -0.242 57.731 58.200 -0.379 0.000 1.050 191 S CB 0.868 63.966 63.200 -0.171 0.000 1.012 191 S HN 0.462 nan 8.310 nan 0.000 0.511 192 Y N 0.587 120.905 120.300 0.030 0.000 2.462 192 Y HA 0.554 5.105 4.550 0.001 0.000 0.346 192 Y C 0.750 176.696 175.900 0.077 0.000 0.976 192 Y CA -0.873 57.276 58.100 0.081 0.000 1.044 192 Y CB 1.889 40.387 38.460 0.063 0.000 1.230 192 Y HN 0.680 nan 8.280 nan 0.000 0.455 193 T N -0.512 114.193 114.554 0.251 0.000 2.916 193 T HA 1.005 5.355 4.350 0.001 0.000 0.292 193 T C -0.608 174.124 174.700 0.053 0.000 1.064 193 T CA -0.611 61.593 62.100 0.173 0.000 1.011 193 T CB 2.127 71.121 68.868 0.210 0.000 1.152 193 T HN 1.068 nan 8.240 nan 0.000 0.510 194 A N 0.606 123.419 122.820 -0.011 0.000 2.511 194 A HA 0.645 4.965 4.320 0.001 0.000 0.293 194 A C -0.267 177.332 177.584 0.025 0.000 1.098 194 A CA -0.629 51.288 52.037 -0.200 0.000 0.643 194 A CB 0.500 19.458 19.000 -0.070 0.000 1.302 194 A HN 0.690 nan 8.150 nan 0.000 0.446 195 D N 0.228 120.651 120.400 0.038 0.000 2.271 195 D HA 0.135 4.775 4.640 0.001 0.000 0.206 195 D C -0.014 176.315 176.300 0.048 0.000 0.967 195 D CA 1.242 55.298 54.000 0.094 0.000 0.867 195 D CB 0.308 41.173 40.800 0.110 0.000 0.960 195 D HN 0.328 nan 8.370 nan 0.000 0.509 196 K N 0.290 120.705 120.400 0.025 0.000 2.477 196 K HA 0.500 4.820 4.320 0.001 0.000 0.255 196 K C -1.128 175.476 176.600 0.006 0.000 0.952 196 K CA -0.924 55.372 56.287 0.015 0.000 0.826 196 K CB 2.956 35.464 32.500 0.013 0.000 1.331 196 K HN -0.085 nan 8.250 nan 0.000 0.437 197 L N 2.165 123.390 121.223 0.003 0.000 2.385 197 L HA 0.571 4.911 4.340 0.001 0.000 0.273 197 L C -1.315 175.551 176.870 -0.006 0.000 0.990 197 L CA -0.446 54.396 54.840 0.003 0.000 0.821 197 L CB 1.346 43.409 42.059 0.007 0.000 1.279 197 L HN 0.589 nan 8.230 nan 0.000 0.412 198 I N 5.401 125.967 120.570 -0.007 0.000 2.404 198 I HA 0.481 4.651 4.170 0.001 0.000 0.293 198 I C -0.855 175.265 176.117 0.005 0.000 0.992 198 I CA -0.938 60.357 61.300 -0.008 0.000 1.149 198 I CB 1.972 39.959 38.000 -0.021 0.000 1.315 198 I HN 0.280 nan 8.210 nan 0.000 0.446 199 V N 5.631 125.547 119.914 0.003 0.000 2.357 199 V HA 0.555 4.676 4.120 0.001 0.000 0.284 199 V C -0.063 176.065 176.094 0.057 0.000 1.018 199 V CA -0.245 62.068 62.300 0.021 0.000 0.841 199 V CB 1.172 32.962 31.823 -0.054 0.000 0.991 199 V HN 0.931 nan 8.190 nan 0.000 0.437 203 A N -0.613 122.355 122.820 0.246 0.000 2.019 203 A HA 0.058 4.378 4.320 0.001 0.000 0.219 203 A C 1.903 179.457 177.584 -0.051 0.000 1.164 203 A CA 1.769 53.794 52.037 -0.020 0.000 0.644 203 A CB -0.739 18.075 19.000 -0.309 0.000 0.805 203 A HN 0.585 nan 8.150 nan 0.000 0.449 204 W N 0.269 121.641 121.300 0.120 0.000 2.611 204 W HA -0.060 4.601 4.660 0.001 0.000 0.251 204 W C 1.508 178.086 176.519 0.098 0.000 1.265 204 W CA 0.749 58.157 57.345 0.106 0.000 1.295 204 W CB -0.695 28.835 29.460 0.117 0.000 1.129 204 W HN 0.592 nan 8.180 nan 0.000 0.630 205 N N 0.448 119.310 118.700 0.269 0.000 2.223 205 N HA -0.175 4.566 4.740 0.001 0.000 0.185 205 N C 1.993 177.573 175.510 0.117 0.000 1.016 205 N CA 1.876 55.034 53.050 0.179 0.000 0.863 205 N CB -0.217 38.353 38.487 0.139 0.000 0.983 205 N HN -0.062 nan 8.380 nan 0.000 0.429 206 S N 0.362 116.109 115.700 0.078 0.000 2.474 206 S HA -0.039 4.432 4.470 0.001 0.000 0.235 206 S C 1.437 176.062 174.600 0.040 0.000 0.997 206 S CA 0.803 59.021 58.200 0.030 0.000 0.949 206 S CB 0.051 63.237 63.200 -0.024 0.000 0.766 206 S HN 0.286 nan 8.310 nan 0.000 0.517 207 K N -0.481 119.969 120.400 0.085 0.000 2.387 207 K HA 0.332 4.652 4.320 0.001 0.000 0.197 207 K C 0.614 177.299 176.600 0.141 0.000 1.127 207 K CA -0.038 56.310 56.287 0.102 0.000 0.950 207 K CB 0.129 32.704 32.500 0.124 0.000 1.017 207 K HN 0.196 nan 8.250 nan 0.000 0.519 208 L N 1.043 122.379 121.223 0.190 0.000 2.693 208 L HA 0.203 4.544 4.340 0.001 0.000 0.235 208 L C 1.469 178.465 176.870 0.210 0.000 1.127 208 L CA 0.766 55.737 54.840 0.220 0.000 0.914 208 L CB -0.287 41.941 42.059 0.282 0.000 1.193 208 L HN 0.101 nan 8.230 nan 0.000 0.502 209 L N -0.317 120.988 121.223 0.136 0.000 2.376 209 L HA -0.119 4.222 4.340 0.001 0.000 0.219 209 L C 2.385 179.304 176.870 0.082 0.000 1.133 209 L CA 0.967 55.854 54.840 0.077 0.000 0.816 209 L CB -0.322 41.757 42.059 0.034 0.000 0.933 209 L HN 0.388 nan 8.230 nan 0.000 0.449 210 S N -0.961 114.798 115.700 0.099 0.000 2.447 210 S HA -0.120 4.351 4.470 0.001 0.000 0.233 210 S C 1.765 176.440 174.600 0.124 0.000 1.006 210 S CA 0.540 58.796 58.200 0.092 0.000 0.957 210 S CB -0.183 63.065 63.200 0.079 0.000 0.773 210 S HN 0.277 nan 8.310 nan 0.000 0.507 211 K N 1.022 121.528 120.400 0.177 0.000 2.504 211 K HA 0.254 4.575 4.320 0.001 0.000 0.195 211 K C 0.925 177.667 176.600 0.237 0.000 1.036 211 K CA 0.380 56.813 56.287 0.243 0.000 0.984 211 K CB -0.341 32.390 32.500 0.385 0.000 0.788 211 K HN 0.482 nan 8.250 nan 0.000 0.488 212 L N 0.328 121.638 121.223 0.144 0.000 3.014 212 L HA 0.180 4.521 4.340 0.001 0.000 0.263 212 L C 0.329 177.354 176.870 0.258 0.000 1.207 212 L CA -0.164 54.752 54.840 0.126 0.000 1.017 212 L CB -0.260 41.809 42.059 0.017 0.000 1.360 212 L HN 0.292 nan 8.230 nan 0.000 0.560 213 N N 0.912 119.716 118.700 0.173 0.000 2.741 213 N HA -0.188 4.552 4.740 0.001 0.000 0.250 213 N C -0.486 175.089 175.510 0.109 0.000 1.115 213 N CA 0.109 53.249 53.050 0.151 0.000 0.724 213 N CB -0.487 38.110 38.487 0.183 0.000 1.090 213 N HN 0.298 nan 8.380 nan 0.000 0.558 214 L N 0.507 121.768 121.223 0.064 0.000 2.325 214 L HA 0.417 4.757 4.340 0.001 0.000 0.278 214 L C -0.149 176.721 176.870 0.001 0.000 1.023 214 L CA -0.643 54.187 54.840 -0.017 0.000 0.811 214 L CB 1.625 43.627 42.059 -0.094 0.000 1.249 214 L HN 0.025 nan 8.230 nan 0.000 0.431 215 D N 4.121 124.514 120.400 -0.011 0.000 2.375 215 D HA 0.444 5.085 4.640 0.001 0.000 0.259 215 D C -1.014 175.279 176.300 -0.011 0.000 1.235 215 D CA -0.143 53.856 54.000 -0.001 0.000 0.924 215 D CB 0.741 41.544 40.800 0.006 0.000 1.143 215 D HN 0.261 nan 8.370 nan 0.000 0.529 216 I N 3.556 124.120 120.570 -0.010 0.000 2.466 216 I HA 0.311 4.482 4.170 0.001 0.000 0.289 216 I C -2.184 173.931 176.117 -0.002 0.000 1.026 216 I CA -2.260 59.033 61.300 -0.011 0.000 1.078 216 I CB 2.302 40.290 38.000 -0.021 0.000 1.249 216 I HN 0.055 nan 8.210 nan 0.000 0.429 217 P HA 0.241 nan 4.420 nan 0.000 0.265 217 P C -1.121 176.184 177.300 0.009 0.000 1.222 217 P CA 0.279 63.381 63.100 0.003 0.000 0.767 217 P CB 0.288 31.992 31.700 0.007 0.000 0.801 218 L N 3.329 124.554 121.223 0.004 0.000 2.439 218 L HA 0.398 4.739 4.340 0.001 0.000 0.270 218 L C -0.295 176.569 176.870 -0.010 0.000 0.972 218 L CA -0.757 54.090 54.840 0.012 0.000 0.836 218 L CB 2.403 44.470 42.059 0.014 0.000 1.255 218 L HN 0.189 nan 8.230 nan 0.000 0.404 219 Q N 5.322 125.124 119.800 0.005 0.000 2.341 219 Q HA 0.511 4.851 4.340 0.001 0.000 0.268 219 Q C -2.678 173.257 176.000 -0.109 0.000 1.013 219 Q CA -1.740 54.006 55.803 -0.094 0.000 0.798 219 Q CB 2.281 30.943 28.738 -0.126 0.000 1.253 219 Q HN 0.161 nan 8.270 nan 0.000 0.457 220 P HA 0.204 nan 4.420 nan 0.000 0.279 220 P C -1.434 175.678 177.300 -0.314 0.000 1.239 220 P CA 0.004 63.016 63.100 -0.146 0.000 0.789 220 P CB 0.502 32.087 31.700 -0.193 0.000 0.933 221 Y N 0.478 120.702 120.300 -0.127 0.000 2.425 221 Y HA 0.425 4.975 4.550 0.001 0.000 0.344 221 Y C 0.783 176.515 175.900 -0.281 0.000 0.969 221 Y CA -0.886 57.079 58.100 -0.225 0.000 1.052 221 Y CB 2.130 40.438 38.460 -0.254 0.000 1.215 221 Y HN 0.162 nan 8.280 nan 0.000 0.451 222 R N 3.287 123.682 120.500 -0.174 0.000 2.248 222 R HA 0.284 4.624 4.340 0.001 0.000 0.328 222 R C -1.217 174.903 176.300 -0.301 0.000 1.067 222 R CA -0.270 55.706 56.100 -0.208 0.000 0.924 222 R CB 0.430 30.601 30.300 -0.215 0.000 1.013 222 R HN 0.618 nan 8.270 nan 0.000 0.454 223 Q N 4.468 124.091 119.800 -0.296 0.000 2.309 223 Q HA 0.237 4.577 4.340 0.001 0.000 0.270 223 Q C -0.474 175.457 176.000 -0.116 0.000 1.023 223 Q CA -0.703 54.890 55.803 -0.350 0.000 0.758 223 Q CB 2.071 30.345 28.738 -0.773 0.000 1.247 223 Q HN 0.589 nan 8.270 nan 0.000 0.455 224 V N -0.166 119.745 119.914 -0.005 0.000 2.966 224 V HA 0.913 5.033 4.120 0.001 0.000 0.317 224 V C 0.151 176.377 176.094 0.219 0.000 1.070 224 V CA -0.755 61.650 62.300 0.174 0.000 1.008 224 V CB 1.731 33.714 31.823 0.266 0.000 1.070 224 V HN 0.486 nan 8.190 nan 0.000 0.457 225 V N -0.658 119.402 119.914 0.244 0.000 3.007 225 V HA 1.054 5.174 4.120 0.001 0.000 0.311 225 V C 0.039 176.113 176.094 -0.033 0.000 1.120 225 V CA 0.049 62.404 62.300 0.092 0.000 0.980 225 V CB 1.254 33.069 31.823 -0.012 0.000 1.033 225 V HN 1.545 nan 8.190 nan 0.000 0.429 226 G N 1.258 109.974 108.800 -0.140 0.000 2.571 226 G HA2 0.749 4.710 3.960 0.001 0.000 0.304 226 G HA3 0.749 4.710 3.960 0.001 0.000 0.304 226 G C -1.802 172.783 174.900 -0.524 0.000 1.314 226 G CA -0.706 44.127 45.100 -0.446 0.000 0.975 226 G HN 0.618 nan 8.290 nan 0.000 0.485 227 F N 0.506 120.092 119.950 -0.607 0.000 2.444 227 F HA 0.620 5.147 4.527 0.001 0.000 0.342 227 F C -0.476 174.992 175.800 -0.553 0.000 1.121 227 F CA -0.519 57.275 58.000 -0.343 0.000 0.997 227 F CB 1.994 40.855 39.000 -0.232 0.000 1.130 227 F HN 0.216 nan 8.300 nan 0.000 0.454 228 F N 1.000 120.988 119.950 0.063 0.000 2.520 228 F HA 0.346 4.873 4.527 0.001 0.000 0.322 228 F C 0.151 175.951 175.800 0.002 0.000 1.103 228 F CA -1.258 56.750 58.000 0.014 0.000 0.926 228 F CB 1.505 40.483 39.000 -0.036 0.000 1.154 228 F HN 0.310 nan 8.300 nan 0.000 0.453 229 E N 1.848 122.147 120.200 0.165 0.000 2.480 229 E HA 0.255 4.605 4.350 0.001 0.000 0.258 229 E C -0.952 175.693 176.600 0.075 0.000 0.984 229 E CA 0.412 56.871 56.400 0.097 0.000 0.930 229 E CB 0.417 30.160 29.700 0.072 0.000 0.936 229 E HN 0.577 nan 8.360 nan 0.000 0.466 230 S N 3.071 118.803 115.700 0.054 0.000 2.667 230 S HA 0.236 4.707 4.470 0.001 0.000 0.292 230 S C -1.117 173.549 174.600 0.110 0.000 1.126 230 S CA -1.000 57.216 58.200 0.027 0.000 0.881 230 S CB 1.168 64.329 63.200 -0.065 0.000 1.132 230 S HN 0.608 nan 8.310 nan 0.000 0.492 231 D N 1.524 122.048 120.400 0.206 0.000 2.348 231 D HA 0.082 4.722 4.640 0.001 0.000 0.259 231 D C 0.859 177.248 176.300 0.148 0.000 1.296 231 D CA 0.069 54.168 54.000 0.165 0.000 0.931 231 D CB 0.380 41.277 40.800 0.163 0.000 1.067 231 D HN 0.353 nan 8.370 nan 0.000 0.503 232 E N 1.637 121.891 120.200 0.088 0.000 2.265 232 E HA -0.153 4.197 4.350 0.001 0.000 0.196 232 E C 1.724 178.340 176.600 0.027 0.000 0.996 232 E CA 0.687 57.126 56.400 0.066 0.000 0.832 232 E CB -0.090 29.645 29.700 0.058 0.000 0.756 232 E HN 0.596 nan 8.360 nan 0.000 0.491 233 S N -0.013 115.691 115.700 0.006 0.000 2.555 233 S HA -0.022 4.448 4.470 0.001 0.000 0.230 233 S C 1.572 176.134 174.600 -0.063 0.000 0.978 233 S CA 0.667 58.858 58.200 -0.015 0.000 0.934 233 S CB 0.121 63.313 63.200 -0.015 0.000 0.766 233 S HN 0.159 nan 8.310 nan 0.000 0.533 234 K N -0.845 119.463 120.400 -0.153 0.000 2.424 234 K HA 0.234 4.555 4.320 0.001 0.000 0.200 234 K C 0.497 176.796 176.600 -0.501 0.000 1.279 234 K CA 0.330 56.399 56.287 -0.363 0.000 0.918 234 K CB 0.139 32.222 32.500 -0.695 0.000 1.287 234 K HN 0.418 nan 8.250 nan 0.000 0.502 235 Y N 1.162 121.338 120.300 -0.208 0.000 2.485 235 Y HA 0.230 4.780 4.550 0.001 0.000 0.260 235 Y C 0.831 176.651 175.900 -0.133 0.000 1.173 235 Y CA -0.435 57.383 58.100 -0.470 0.000 1.252 235 Y CB 0.833 38.931 38.460 -0.602 0.000 1.123 235 Y HN -0.129 nan 8.280 nan 0.000 0.524 236 S N 0.813 116.559 115.700 0.077 0.000 2.565 236 S HA -0.010 4.461 4.470 0.001 0.000 0.276 236 S C 1.352 176.019 174.600 0.112 0.000 1.326 236 S CA -0.373 57.875 58.200 0.079 0.000 1.045 236 S CB 0.613 63.857 63.200 0.074 0.000 0.918 236 S HN 0.551 nan 8.310 nan 0.000 0.505 237 N N 3.117 121.833 118.700 0.027 0.000 2.205 237 N HA -0.142 4.598 4.740 0.001 0.000 0.186 237 N C 0.855 176.451 175.510 0.144 0.000 1.015 237 N CA 1.972 55.060 53.050 0.063 0.000 0.862 237 N CB -0.178 38.332 38.487 0.039 0.000 0.986 237 N HN 0.641 nan 8.380 nan 0.000 0.429 238 D N -0.299 120.178 120.400 0.129 0.000 2.218 238 D HA -0.120 4.520 4.640 0.001 0.000 0.204 238 D C 0.917 177.283 176.300 0.110 0.000 0.976 238 D CA 0.682 54.754 54.000 0.120 0.000 0.853 238 D CB -0.033 40.827 40.800 0.100 0.000 0.939 238 D HN 0.393 nan 8.370 nan 0.000 0.481 239 I N 0.687 121.327 120.570 0.118 0.000 3.889 239 I HA 0.005 4.176 4.170 0.001 0.000 0.332 239 I C -0.665 175.544 176.117 0.153 0.000 1.493 239 I CA 0.021 61.386 61.300 0.109 0.000 1.158 239 I CB -0.160 37.889 38.000 0.081 0.000 1.117 239 I HN -0.236 nan 8.210 nan 0.000 0.411 240 D N 0.245 120.752 120.400 0.178 0.000 2.870 240 D HA -0.305 4.335 4.640 0.001 0.000 0.228 240 D C 0.119 176.584 176.300 0.274 0.000 1.147 240 D CA 0.707 54.836 54.000 0.215 0.000 0.757 240 D CB -1.824 39.088 40.800 0.188 0.000 1.091 240 D HN 0.338 nan 8.370 nan 0.000 0.429 241 F N 1.362 121.399 119.950 0.145 0.000 2.495 241 F HA 0.292 4.819 4.527 0.001 0.000 0.365 241 F C -1.618 174.232 175.800 0.082 0.000 1.090 241 F CA -1.048 57.026 58.000 0.124 0.000 1.235 241 F CB 0.835 39.892 39.000 0.095 0.000 1.119 241 F HN -0.143 nan 8.300 nan 0.000 0.562 242 P HA 0.294 nan 4.420 nan 0.000 0.281 242 P C -0.605 176.672 177.300 -0.040 0.000 1.281 242 P CA -0.413 62.571 63.100 -0.195 0.000 0.811 242 P CB 1.096 32.644 31.700 -0.253 0.000 1.154 243 G N -0.449 108.347 108.800 -0.005 0.000 2.599 243 G HA2 0.568 4.528 3.960 0.001 0.000 0.264 243 G HA3 0.568 4.528 3.960 0.001 0.000 0.264 243 G C -0.839 174.011 174.900 -0.084 0.000 1.200 243 G CA -0.449 44.562 45.100 -0.148 0.000 0.896 243 G HN 0.599 nan 8.290 nan 0.000 0.536 247 E N 1.192 121.425 120.200 0.056 0.000 2.165 247 E HA 0.768 5.118 4.350 0.001 0.000 0.266 247 E C -0.645 176.065 176.600 0.183 0.000 0.889 247 E CA -0.669 55.797 56.400 0.108 0.000 0.756 247 E CB 2.079 31.838 29.700 0.100 0.000 1.131 247 E HN 1.495 nan 8.360 nan 0.000 0.411 248 V N 1.389 121.453 119.914 0.250 0.000 3.158 248 V HA 0.566 4.686 4.120 0.001 0.000 0.315 248 V C -2.165 174.083 176.094 0.258 0.000 1.148 248 V CA -1.909 60.576 62.300 0.309 0.000 1.042 248 V CB 1.115 33.163 31.823 0.374 0.000 1.101 248 V HN 0.576 nan 8.190 nan 0.000 0.448 249 P HA -0.129 nan 4.420 nan 0.000 0.216 249 P C 0.783 178.194 177.300 0.186 0.000 1.157 249 P CA 1.782 64.996 63.100 0.190 0.000 0.880 249 P CB -0.025 31.787 31.700 0.186 0.000 0.791 250 N N -0.690 118.151 118.700 0.235 0.000 2.322 250 N HA 0.232 4.973 4.740 0.001 0.000 0.216 250 N C 0.923 176.617 175.510 0.308 0.000 1.144 250 N CA 0.806 53.998 53.050 0.236 0.000 0.830 250 N CB 0.566 39.183 38.487 0.217 0.000 1.034 250 N HN 0.183 nan 8.380 nan 0.000 0.484 251 G N 0.041 109.007 108.800 0.277 0.000 2.334 251 G HA2 0.011 3.971 3.960 0.001 0.000 0.315 251 G HA3 0.011 3.971 3.960 0.001 0.000 0.315 251 G C -1.542 173.474 174.900 0.194 0.000 1.284 251 G CA -0.952 44.294 45.100 0.243 0.000 0.985 251 G HN 0.051 nan 8.290 nan 0.000 0.504 252 I N 0.679 121.286 120.570 0.062 0.000 2.377 252 I HA 0.556 4.727 4.170 0.001 0.000 0.293 252 I C -0.581 175.485 176.117 -0.086 0.000 0.987 252 I CA -0.675 60.618 61.300 -0.011 0.000 1.185 252 I CB 1.497 39.421 38.000 -0.128 0.000 1.341 252 I HN 0.485 nan 8.210 nan 0.000 0.455 253 Y N 5.255 125.497 120.300 -0.098 0.000 2.598 253 Y HA 0.600 5.151 4.550 0.001 0.000 0.340 253 Y C -0.520 175.220 175.900 -0.268 0.000 1.038 253 Y CA -0.721 57.210 58.100 -0.281 0.000 1.100 253 Y CB 2.044 39.989 38.460 -0.859 0.000 1.281 253 Y HN 0.459 nan 8.280 nan 0.000 0.488 254 Y N -1.373 118.772 120.300 -0.259 0.000 2.625 254 Y HA 0.974 5.525 4.550 0.001 0.000 0.338 254 Y C -0.554 174.829 175.900 -0.862 0.000 1.123 254 Y CA -1.620 56.122 58.100 -0.598 0.000 1.046 254 Y CB 1.645 39.787 38.460 -0.530 0.000 1.299 254 Y HN 0.750 nan 8.280 nan 0.000 0.464 255 G N 0.459 108.312 108.800 -1.577 0.000 2.559 255 G HA2 0.608 4.568 3.960 0.001 0.000 0.291 255 G HA3 0.608 4.568 3.960 0.001 0.000 0.291 255 G C -2.460 171.749 174.900 -1.151 0.000 1.424 255 G CA -1.143 43.223 45.100 -1.224 0.000 0.786 255 G HN 0.595 nan 8.290 nan 0.000 0.485 256 F N 0.540 120.344 119.950 -0.244 0.000 2.588 256 F HA 0.633 5.161 4.527 0.001 0.000 0.314 256 F C -1.970 173.873 175.800 0.071 0.000 1.069 256 F CA -1.944 56.033 58.000 -0.038 0.000 0.931 256 F CB 3.017 42.031 39.000 0.022 0.000 1.260 256 F HN 0.248 nan 8.300 nan 0.000 0.465 257 P HA 0.026 nan 4.420 nan 0.000 0.274 257 P C -0.530 176.621 177.300 -0.248 0.000 1.246 257 P CA -0.282 62.880 63.100 0.102 0.000 0.795 257 P CB 1.373 33.109 31.700 0.060 0.000 1.006 258 S N 1.014 116.653 115.700 -0.101 0.000 2.510 258 S HA 0.272 4.742 4.470 0.001 0.000 0.279 258 S C -0.764 173.753 174.600 -0.139 0.000 1.284 258 S CA -0.422 57.753 58.200 -0.042 0.000 1.059 258 S CB -1.112 62.123 63.200 0.058 0.000 0.901 258 S HN 0.199 nan 8.310 nan 0.000 0.491 259 F N 3.083 123.152 119.950 0.198 0.000 2.404 259 F HA 0.491 5.019 4.527 0.001 0.000 0.354 259 F C 1.492 177.359 175.800 0.111 0.000 1.122 259 F CA -0.113 57.989 58.000 0.170 0.000 1.080 259 F CB 1.352 40.480 39.000 0.213 0.000 1.131 259 F HN 0.861 nan 8.300 nan 0.000 0.471 260 G N 2.208 111.158 108.800 0.249 0.000 2.341 260 G HA2 -0.045 3.915 3.960 0.001 0.000 0.292 260 G HA3 -0.045 3.915 3.960 0.001 0.000 0.292 260 G C 1.066 176.033 174.900 0.111 0.000 1.021 260 G CA 0.548 45.736 45.100 0.147 0.000 0.905 260 G HN 1.757 nan 8.290 nan 0.000 0.508 261 G N -2.242 106.625 108.800 0.111 0.000 2.153 261 G HA2 -0.181 3.779 3.960 0.001 0.000 0.252 261 G HA3 -0.181 3.779 3.960 0.001 0.000 0.252 261 G C 2.047 176.999 174.900 0.086 0.000 0.994 261 G CA 1.652 46.804 45.100 0.086 0.000 0.698 261 G HN 2.297 nan 8.290 nan 0.000 0.521 262 C N -0.577 118.796 119.300 0.122 0.000 2.456 262 C HA 0.537 4.997 4.460 0.001 0.000 0.279 262 C C 1.791 176.884 174.990 0.173 0.000 1.427 262 C CA 0.312 59.396 59.018 0.110 0.000 1.778 262 C CB -1.221 26.613 27.740 0.158 0.000 1.842 262 C HN 2.482 nan 8.230 nan 0.000 0.531 263 G N 0.160 109.067 108.800 0.178 0.000 2.675 263 G HA2 0.036 3.997 3.960 0.001 0.000 0.686 263 G HA3 0.036 3.997 3.960 0.001 0.000 0.686 263 G C -0.847 174.172 174.900 0.197 0.000 1.215 263 G CA -0.228 44.980 45.100 0.181 0.000 0.777 263 G HN 1.140 nan 8.290 nan 0.000 0.638 264 L N 0.718 122.009 121.223 0.113 0.000 2.453 264 L HA 0.598 4.938 4.340 0.001 0.000 0.272 264 L C 0.789 177.713 176.870 0.091 0.000 1.182 264 L CA -0.185 54.705 54.840 0.083 0.000 0.858 264 L CB 0.442 42.467 42.059 -0.057 0.000 1.120 264 L HN 0.704 nan 8.230 nan 0.000 0.474 265 K N 5.245 125.648 120.400 0.003 0.000 2.206 265 K HA 0.528 4.849 4.320 0.001 0.000 0.264 265 K C -1.572 175.005 176.600 -0.038 0.000 0.967 265 K CA -0.760 55.353 56.287 -0.291 0.000 0.844 265 K CB 1.420 33.499 32.500 -0.701 0.000 1.099 265 K HN 0.592 nan 8.250 nan 0.000 0.441 266 L N 2.502 123.696 121.223 -0.049 0.000 2.388 266 L HA 0.727 5.067 4.340 0.001 0.000 0.264 266 L C -0.891 175.831 176.870 -0.246 0.000 0.998 266 L CA -0.116 54.663 54.840 -0.103 0.000 0.817 266 L CB 2.308 44.398 42.059 0.052 0.000 1.338 266 L HN 0.774 nan 8.230 nan 0.000 0.414 267 G N 1.494 109.867 108.800 -0.711 0.000 2.659 267 G HA2 0.414 4.374 3.960 0.001 0.000 0.296 267 G HA3 0.414 4.374 3.960 0.001 0.000 0.296 267 G C -2.392 172.166 174.900 -0.570 0.000 1.369 267 G CA -0.370 44.278 45.100 -0.754 0.000 0.937 267 G HN 0.411 nan 8.290 nan 0.000 0.485 268 Y N 1.425 121.561 120.300 -0.273 0.000 2.369 268 Y HA 0.400 4.951 4.550 0.001 0.000 0.337 268 Y C 0.980 176.842 175.900 -0.062 0.000 0.961 268 Y CA -1.295 56.593 58.100 -0.352 0.000 1.186 268 Y CB 1.221 39.553 38.460 -0.213 0.000 1.139 268 Y HN 0.765 nan 8.280 nan 0.000 0.494 269 H N 2.470 121.560 119.070 0.032 0.000 2.372 269 H HA -0.030 4.527 4.556 0.001 0.000 0.301 269 H C 1.665 176.901 175.328 -0.152 0.000 1.065 269 H CA 2.355 58.456 56.048 0.089 0.000 1.364 269 H CB 0.411 30.229 29.762 0.093 0.000 1.406 269 H HN 0.622 nan 8.280 nan 0.000 0.521 270 T N -2.339 111.995 114.554 -0.366 0.000 3.129 270 T HA 0.043 4.393 4.350 0.001 0.000 0.251 270 T C 0.173 174.570 174.700 -0.505 0.000 1.117 270 T CA -0.165 61.673 62.100 -0.436 0.000 1.034 270 T CB -0.379 68.340 68.868 -0.250 0.000 0.968 270 T HN 0.165 nan 8.240 nan 0.000 0.526 271 F N 0.887 120.289 119.950 -0.913 0.000 2.540 271 F HA 0.720 5.247 4.527 0.001 0.000 0.317 271 F C -0.194 175.293 175.800 -0.522 0.000 1.104 271 F CA -0.676 56.893 58.000 -0.719 0.000 0.913 271 F CB 1.726 40.216 39.000 -0.851 0.000 1.170 271 F HN 0.205 nan 8.300 nan 0.000 0.450 272 G N 3.867 111.736 108.800 -1.552 0.000 2.601 272 G HA2 0.454 4.415 3.960 0.001 0.000 0.291 272 G HA3 0.454 4.415 3.960 0.001 0.000 0.291 272 G C -2.215 172.161 174.900 -0.874 0.000 1.456 272 G CA -0.948 43.479 45.100 -1.121 0.000 0.804 272 G HN 0.572 nan 8.290 nan 0.000 0.499 273 Q N 0.847 120.275 119.800 -0.620 0.000 2.267 273 Q HA 0.377 4.718 4.340 0.001 0.000 0.255 273 Q C 0.082 175.894 176.000 -0.315 0.000 0.923 273 Q CA -0.086 55.465 55.803 -0.419 0.000 0.925 273 Q CB 1.382 29.844 28.738 -0.460 0.000 1.195 273 Q HN 0.396 nan 8.270 nan 0.000 0.417 274 K N 2.784 122.985 120.400 -0.331 0.000 2.416 274 K HA 0.280 4.601 4.320 0.001 0.000 0.283 274 K C -0.263 176.152 176.600 -0.308 0.000 1.037 274 K CA 0.010 55.999 56.287 -0.496 0.000 0.995 274 K CB 0.055 32.305 32.500 -0.417 0.000 0.938 274 K HN 0.515 nan 8.250 nan 0.000 0.475 275 I N -1.822 118.565 120.570 -0.305 0.000 3.354 275 I HA 0.399 4.569 4.170 0.001 0.000 0.316 275 I C -0.981 175.021 176.117 -0.193 0.000 1.182 275 I CA -0.966 60.217 61.300 -0.194 0.000 0.942 275 I CB 1.569 39.478 38.000 -0.152 0.000 1.299 275 I HN 0.355 nan 8.210 nan 0.000 0.473 276 D N 2.265 122.576 120.400 -0.148 0.000 2.308 276 D HA 0.396 5.037 4.640 0.001 0.000 0.242 276 D C -2.019 174.165 176.300 -0.194 0.000 1.059 276 D CA -2.016 51.890 54.000 -0.155 0.000 0.830 276 D CB 2.741 43.487 40.800 -0.090 0.000 1.161 276 D HN 0.420 nan 8.370 nan 0.000 0.494 277 P HA -0.118 nan 4.420 nan 0.000 0.220 277 P C 0.381 177.553 177.300 -0.213 0.000 1.144 277 P CA 0.924 63.702 63.100 -0.537 0.000 0.800 277 P CB 0.571 31.460 31.700 -1.351 0.000 0.772 278 D N -0.917 119.459 120.400 -0.041 0.000 2.350 278 D HA 0.004 4.644 4.640 0.001 0.000 0.213 278 D C 1.438 177.794 176.300 0.093 0.000 1.031 278 D CA 1.153 55.246 54.000 0.154 0.000 0.861 278 D CB 0.140 41.066 40.800 0.208 0.000 0.926 278 D HN 0.343 nan 8.370 nan 0.000 0.520 279 T N -2.036 112.535 114.554 0.028 0.000 3.111 279 T HA 0.224 4.574 4.350 0.001 0.000 0.284 279 T C 0.796 175.506 174.700 0.017 0.000 0.983 279 T CA -0.439 61.677 62.100 0.027 0.000 0.900 279 T CB 0.220 69.097 68.868 0.014 0.000 1.132 279 T HN 0.015 nan 8.240 nan 0.000 0.531 280 I N 2.340 122.910 120.570 0.000 0.000 2.752 280 I HA 0.212 4.383 4.170 0.001 0.000 0.287 280 I C 0.024 176.166 176.117 0.042 0.000 1.188 280 I CA -0.262 61.041 61.300 0.006 0.000 1.427 280 I CB 0.585 38.566 38.000 -0.031 0.000 1.365 280 I HN 0.222 nan 8.210 nan 0.000 0.585 281 N N 5.907 124.652 118.700 0.075 0.000 2.420 281 N HA 0.214 4.954 4.740 0.001 0.000 0.249 281 N C 0.092 175.656 175.510 0.090 0.000 1.033 281 N CA -0.552 52.544 53.050 0.077 0.000 0.944 281 N CB 0.552 39.087 38.487 0.081 0.000 1.113 281 N HN 0.532 nan 8.380 nan 0.000 0.502 282 R N 1.943 122.484 120.500 0.069 0.000 2.363 282 R HA 0.020 4.361 4.340 0.001 0.000 0.236 282 R C -0.291 176.071 176.300 0.104 0.000 0.966 282 R CA 0.149 56.298 56.100 0.083 0.000 1.100 282 R CB 0.002 30.332 30.300 0.050 0.000 1.125 282 R HN 0.628 nan 8.270 nan 0.000 0.514 283 E N 1.121 121.381 120.200 0.100 0.000 2.134 283 E HA 0.072 4.422 4.350 0.001 0.000 0.278 283 E C -1.109 175.584 176.600 0.156 0.000 0.959 283 E CA -0.639 55.830 56.400 0.115 0.000 0.783 283 E CB 0.648 30.389 29.700 0.067 0.000 1.095 283 E HN -0.037 nan 8.360 nan 0.000 0.399 284 F N 4.093 124.086 119.950 0.071 0.000 2.484 284 F HA 0.359 4.887 4.527 0.001 0.000 0.360 284 F C 1.295 177.143 175.800 0.080 0.000 1.101 284 F CA 1.623 59.674 58.000 0.086 0.000 1.251 284 F CB 0.838 39.879 39.000 0.068 0.000 1.132 284 F HN 0.721 nan 8.300 nan 0.000 0.570 285 G N 3.246 111.746 108.800 -0.499 0.000 2.194 285 G HA2 -0.293 3.668 3.960 0.001 0.000 0.236 285 G HA3 -0.293 3.668 3.960 0.001 0.000 0.236 285 G C 0.772 175.617 174.900 -0.093 0.000 0.987 285 G CA 0.399 45.368 45.100 -0.218 0.000 0.635 285 G HN 1.456 nan 8.290 nan 0.000 0.520 286 V N -2.573 117.292 119.914 -0.082 0.000 2.759 286 V HA 0.307 4.428 4.120 0.001 0.000 0.256 286 V C 1.214 177.161 176.094 -0.245 0.000 1.080 286 V CA 1.117 63.323 62.300 -0.157 0.000 1.101 286 V CB -0.707 30.985 31.823 -0.219 0.000 0.698 286 V HN 0.421 nan 8.190 nan 0.000 0.477 287 Y N 1.302 121.552 120.300 -0.083 0.000 2.360 287 Y HA 0.525 5.076 4.550 0.001 0.000 0.337 287 Y C -1.181 174.686 175.900 -0.055 0.000 1.039 287 Y CA -2.282 55.792 58.100 -0.044 0.000 1.109 287 Y CB 1.610 40.059 38.460 -0.018 0.000 1.201 287 Y HN -0.091 nan 8.280 nan 0.000 0.458 288 P HA -0.146 nan 4.420 nan 0.000 0.222 288 P C 0.201 177.548 177.300 0.078 0.000 1.147 288 P CA 1.398 64.540 63.100 0.070 0.000 0.790 288 P CB 0.456 32.191 31.700 0.058 0.000 0.780 289 E N 0.113 120.381 120.200 0.113 0.000 2.268 289 E HA -0.137 4.214 4.350 0.001 0.000 0.195 289 E C 1.673 178.340 176.600 0.112 0.000 0.995 289 E CA 0.835 57.299 56.400 0.107 0.000 0.836 289 E CB -0.774 29.000 29.700 0.123 0.000 0.763 289 E HN 0.239 nan 8.360 nan 0.000 0.491 290 D N 0.839 121.252 120.400 0.021 0.000 2.127 290 D HA -0.232 4.408 4.640 0.001 0.000 0.190 290 D C 1.857 178.173 176.300 0.026 0.000 1.000 290 D CA 1.528 55.430 54.000 -0.163 0.000 0.839 290 D CB -0.131 40.243 40.800 -0.709 0.000 0.955 290 D HN 0.334 nan 8.370 nan 0.000 0.446 291 E N -0.066 120.183 120.200 0.081 0.000 2.140 291 E HA -0.082 4.269 4.350 0.001 0.000 0.191 291 E C 2.012 178.768 176.600 0.261 0.000 0.973 291 E CA 0.803 57.413 56.400 0.349 0.000 0.829 291 E CB 0.163 30.082 29.700 0.364 0.000 0.781 291 E HN 0.217 nan 8.360 nan 0.000 0.466 292 S N 0.417 116.211 115.700 0.157 0.000 2.382 292 S HA -0.156 4.314 4.470 0.001 0.000 0.228 292 S C 1.625 176.281 174.600 0.094 0.000 1.027 292 S CA 1.447 59.712 58.200 0.108 0.000 0.991 292 S CB -0.655 62.587 63.200 0.070 0.000 0.823 292 S HN 0.306 nan 8.310 nan 0.000 0.469 293 N N 1.228 120.000 118.700 0.120 0.000 2.309 293 N HA 0.091 4.832 4.740 0.001 0.000 0.182 293 N C 1.655 177.241 175.510 0.127 0.000 1.018 293 N CA 1.186 54.293 53.050 0.095 0.000 0.876 293 N CB -0.297 38.295 38.487 0.175 0.000 0.972 293 N HN 0.403 nan 8.380 nan 0.000 0.434 294 L N 0.424 121.756 121.223 0.181 0.000 2.068 294 L HA -0.014 4.326 4.340 0.001 0.000 0.204 294 L C 2.256 179.115 176.870 -0.018 0.000 1.076 294 L CA 0.842 55.773 54.840 0.151 0.000 0.753 294 L CB -0.256 41.986 42.059 0.304 0.000 0.910 294 L HN 0.076 nan 8.230 nan 0.000 0.439 295 R N 0.235 120.713 120.500 -0.038 0.000 2.148 295 R HA -0.077 4.264 4.340 0.001 0.000 0.227 295 R C 2.384 178.625 176.300 -0.098 0.000 1.103 295 R CA 1.070 57.090 56.100 -0.133 0.000 0.983 295 R CB -0.398 29.867 30.300 -0.058 0.000 0.874 295 R HN 0.335 nan 8.270 nan 0.000 0.451 296 A N 0.781 123.574 122.820 -0.044 0.000 1.933 296 A HA -0.195 4.126 4.320 0.001 0.000 0.218 296 A C 1.897 179.426 177.584 -0.091 0.000 1.175 296 A CA 1.103 53.105 52.037 -0.058 0.000 0.628 296 A CB -0.493 18.494 19.000 -0.021 0.000 0.814 296 A HN 0.391 nan 8.150 nan 0.000 0.444 297 F N 0.285 120.068 119.950 -0.277 0.000 2.187 297 F HA 0.011 4.539 4.527 0.001 0.000 0.295 297 F C 1.829 177.523 175.800 -0.177 0.000 1.091 297 F CA 1.333 59.122 58.000 -0.352 0.000 1.308 297 F CB -0.161 38.288 39.000 -0.918 0.000 1.030 297 F HN 0.119 nan 8.300 nan 0.000 0.487 298 L N 0.775 121.925 121.223 -0.122 0.000 2.017 298 L HA -0.209 4.132 4.340 0.001 0.000 0.208 298 L C 2.582 179.281 176.870 -0.286 0.000 1.073 298 L CA 1.919 56.623 54.840 -0.227 0.000 0.745 298 L CB -1.128 40.752 42.059 -0.297 0.000 0.894 298 L HN 0.289 nan 8.230 nan 0.000 0.432 299 E N 0.298 120.348 120.200 -0.249 0.000 2.209 299 E HA -0.296 4.054 4.350 0.001 0.000 0.196 299 E C 1.871 178.297 176.600 -0.291 0.000 0.993 299 E CA 1.539 57.803 56.400 -0.225 0.000 0.819 299 E CB -0.170 29.426 29.700 -0.173 0.000 0.745 299 E HN 0.468 nan 8.360 nan 0.000 0.477 300 E N 0.005 119.961 120.200 -0.406 0.000 2.140 300 E HA 0.041 4.391 4.350 0.001 0.000 0.191 300 E C -0.229 175.876 176.600 -0.825 0.000 0.973 300 E CA 0.668 56.696 56.400 -0.620 0.000 0.829 300 E CB 0.122 29.365 29.700 -0.763 0.000 0.781 300 E HN 0.325 nan 8.360 nan 0.000 0.466 304 G N 1.043 109.874 108.800 0.052 0.000 2.920 304 G HA2 0.342 4.303 3.960 0.001 0.000 0.208 304 G HA3 0.342 4.303 3.960 0.001 0.000 0.208 304 G C 0.986 175.847 174.900 -0.065 0.000 1.159 304 G CA 0.799 45.983 45.100 0.141 0.000 0.784 304 G HN 0.558 nan 8.290 nan 0.000 0.535 305 A N 0.070 122.598 122.820 -0.488 0.000 2.713 305 A HA 0.361 4.682 4.320 0.001 0.000 0.296 305 A C 0.710 178.083 177.584 -0.351 0.000 1.255 305 A CA -0.479 51.177 52.037 -0.635 0.000 0.955 305 A CB -0.368 17.903 19.000 -1.215 0.000 1.149 305 A HN 0.316 nan 8.150 nan 0.000 0.538 306 N N 0.324 118.883 118.700 -0.235 0.000 2.538 306 N HA 0.255 4.995 4.740 0.001 0.000 0.291 306 N C 0.712 176.191 175.510 -0.053 0.000 1.323 306 N CA 0.052 52.970 53.050 -0.220 0.000 0.934 306 N CB 0.223 38.589 38.487 -0.203 0.000 1.255 306 N HN 0.436 nan 8.380 nan 0.000 0.509 307 G N -0.117 108.707 108.800 0.041 0.000 2.574 307 G HA2 0.080 4.040 3.960 0.001 0.000 0.248 307 G HA3 0.080 4.040 3.960 0.001 0.000 0.248 307 G C -0.296 174.717 174.900 0.189 0.000 1.422 307 G CA -0.381 44.776 45.100 0.095 0.000 1.051 307 G HN 0.322 nan 8.290 nan 0.000 0.560 308 E N -0.729 119.547 120.200 0.128 0.000 2.452 308 E HA 0.025 4.375 4.350 0.001 0.000 0.261 308 E C -0.391 176.268 176.600 0.099 0.000 0.987 308 E CA -0.392 56.073 56.400 0.109 0.000 0.926 308 E CB 0.624 30.357 29.700 0.055 0.000 0.934 308 E HN 0.220 nan 8.360 nan 0.000 0.452 309 L N 4.974 126.224 121.223 0.045 0.000 2.418 309 L HA 0.032 4.373 4.340 0.001 0.000 0.274 309 L C 0.533 177.305 176.870 -0.162 0.000 1.135 309 L CA 0.759 55.482 54.840 -0.194 0.000 0.870 309 L CB 0.472 42.431 42.059 -0.166 0.000 1.154 309 L HN 0.495 nan 8.230 nan 0.000 0.462 310 K N 4.362 124.642 120.400 -0.199 0.000 2.284 310 K HA 0.206 4.527 4.320 0.001 0.000 0.198 310 K C 0.257 176.747 176.600 -0.184 0.000 1.048 310 K CA 0.216 56.422 56.287 -0.134 0.000 0.987 310 K CB 0.375 32.826 32.500 -0.081 0.000 0.800 310 K HN 0.615 nan 8.250 nan 0.000 0.486 311 R N -0.440 119.915 120.500 -0.243 0.000 2.687 311 R HA 0.321 4.661 4.340 0.001 0.000 0.265 311 R C -1.829 174.273 176.300 -0.331 0.000 1.048 311 R CA -0.559 55.385 56.100 -0.260 0.000 0.884 311 R CB 1.501 31.576 30.300 -0.375 0.000 1.258 311 R HN 0.141 nan 8.270 nan 0.000 0.469 312 G N 0.714 109.275 108.800 -0.398 0.000 2.619 312 G HA2 0.798 4.758 3.960 0.001 0.000 0.296 312 G HA3 0.798 4.758 3.960 0.001 0.000 0.296 312 G C -1.732 173.085 174.900 -0.137 0.000 1.334 312 G CA -0.238 44.441 45.100 -0.703 0.000 0.934 312 G HN 0.699 nan 8.290 nan 0.000 0.476 313 A N -0.155 122.692 122.820 0.046 0.000 2.539 313 A HA 0.833 5.154 4.320 0.001 0.000 0.296 313 A C -1.373 176.377 177.584 0.275 0.000 1.073 313 A CA -0.586 51.568 52.037 0.194 0.000 0.700 313 A CB 2.057 21.161 19.000 0.174 0.000 1.296 313 A HN 1.313 nan 8.150 nan 0.000 0.405 314 V N 0.523 120.603 119.914 0.277 0.000 2.487 314 V HA 0.632 4.753 4.120 0.001 0.000 0.298 314 V C -0.099 176.118 176.094 0.206 0.000 1.028 314 V CA -0.415 62.011 62.300 0.211 0.000 0.860 314 V CB 0.899 32.831 31.823 0.182 0.000 0.991 314 V HN 1.393 nan 8.190 nan 0.000 0.427 318 T N 3.096 117.812 114.554 0.270 0.000 2.934 318 T HA 0.448 4.798 4.350 0.001 0.000 0.328 318 T C -0.475 174.328 174.700 0.172 0.000 1.068 318 T CA -0.866 61.345 62.100 0.185 0.000 1.018 318 T CB 0.520 69.467 68.868 0.133 0.000 1.009 318 T HN 0.288 nan 8.240 nan 0.000 0.471 319 K N 2.317 122.842 120.400 0.209 0.000 2.118 319 K HA 0.606 4.927 4.320 0.001 0.000 0.267 319 K C 0.740 177.402 176.600 0.103 0.000 0.991 319 K CA -0.762 55.619 56.287 0.156 0.000 0.916 319 K CB 1.099 33.707 32.500 0.181 0.000 1.041 319 K HN 0.615 nan 8.250 nan 0.000 0.455 320 T N -1.290 113.307 114.554 0.072 0.000 2.936 320 T HA 0.278 4.629 4.350 0.001 0.000 0.282 320 T C 1.455 176.177 174.700 0.037 0.000 1.003 320 T CA -0.898 61.231 62.100 0.048 0.000 1.005 320 T CB 0.630 69.526 68.868 0.047 0.000 1.097 320 T HN 0.426 nan 8.240 nan 0.000 0.532 321 L N 0.620 121.859 121.223 0.027 0.000 2.131 321 L HA -0.030 4.310 4.340 0.001 0.000 0.210 321 L C 1.970 178.837 176.870 -0.006 0.000 1.092 321 L CA 1.619 56.469 54.840 0.016 0.000 0.759 321 L CB -0.509 41.560 42.059 0.017 0.000 0.903 321 L HN 0.824 nan 8.230 nan 0.000 0.435 322 D N -1.791 118.601 120.400 -0.013 0.000 2.369 322 D HA -0.057 4.584 4.640 0.001 0.000 0.211 322 D C 0.514 176.661 176.300 -0.256 0.000 1.077 322 D CA -0.121 53.837 54.000 -0.070 0.000 0.842 322 D CB -0.060 40.761 40.800 0.036 0.000 0.947 322 D HN 0.247 nan 8.370 nan 0.000 0.509 323 E N -0.460 119.663 120.200 -0.129 0.000 2.971 323 E HA -0.207 4.143 4.350 0.001 0.000 0.278 323 E C -0.430 176.151 176.600 -0.032 0.000 1.009 323 E CA 0.673 57.024 56.400 -0.081 0.000 0.862 323 E CB -1.233 28.396 29.700 -0.119 0.000 1.436 323 E HN 0.578 nan 8.360 nan 0.000 0.434 324 H N -0.793 118.401 119.070 0.206 0.000 2.525 324 H HA 0.331 4.888 4.556 0.001 0.000 0.340 324 H C 0.788 176.240 175.328 0.206 0.000 1.168 324 H CA -0.540 55.637 56.048 0.215 0.000 1.247 324 H CB 0.468 30.321 29.762 0.152 0.000 1.568 324 H HN -0.143 nan 8.280 nan 0.000 0.536 325 F N 0.359 120.444 119.950 0.226 0.000 2.472 325 F HA 0.213 4.741 4.527 0.001 0.000 0.312 325 F C 0.934 176.618 175.800 -0.193 0.000 1.256 325 F CA -0.538 57.251 58.000 -0.351 0.000 1.275 325 F CB -0.074 38.334 39.000 -0.986 0.000 1.228 325 F HN 0.236 nan 8.300 nan 0.000 0.567 326 I N 2.068 122.515 120.570 -0.205 0.000 2.439 326 I HA 0.371 4.541 4.170 0.001 0.000 0.283 326 I C -0.994 175.034 176.117 -0.147 0.000 1.023 326 I CA -0.008 61.235 61.300 -0.094 0.000 1.100 326 I CB 1.193 39.132 38.000 -0.102 0.000 1.238 326 I HN 0.288 nan 8.210 nan 0.000 0.445 327 I N 5.653 126.212 120.570 -0.019 0.000 2.531 327 I HA 0.480 4.651 4.170 0.001 0.000 0.283 327 I C -1.196 174.949 176.117 0.047 0.000 1.083 327 I CA -0.202 61.096 61.300 -0.004 0.000 1.071 327 I CB 1.599 39.581 38.000 -0.030 0.000 1.210 327 I HN 0.484 nan 8.210 nan 0.000 0.450 328 D N 4.615 125.029 120.400 0.023 0.000 2.764 328 D HA 0.443 5.084 4.640 0.001 0.000 0.293 328 D C -1.331 174.984 176.300 0.025 0.000 1.287 328 D CA -0.397 53.619 54.000 0.026 0.000 0.768 328 D CB 1.821 42.632 40.800 0.019 0.000 1.288 328 D HN 0.206 nan 8.370 nan 0.000 0.426 329 L N 1.465 122.708 121.223 0.033 0.000 2.418 329 L HA 0.255 4.596 4.340 0.001 0.000 0.265 329 L C 0.799 177.718 176.870 0.081 0.000 1.143 329 L CA -0.684 54.191 54.840 0.059 0.000 0.809 329 L CB 0.707 42.799 42.059 0.055 0.000 1.124 329 L HN 0.443 nan 8.230 nan 0.000 0.456 330 H N 4.954 124.031 119.070 0.012 0.000 2.964 330 H HA 0.024 4.581 4.556 0.001 0.000 0.328 330 H C -1.735 173.586 175.328 -0.012 0.000 1.030 330 H CA -1.533 54.523 56.048 0.014 0.000 1.445 330 H CB 1.360 31.164 29.762 0.070 0.000 1.449 330 H HN 0.347 nan 8.280 nan 0.000 0.581 331 P HA -0.134 nan 4.420 nan 0.000 0.221 331 P C 0.275 177.625 177.300 0.082 0.000 1.145 331 P CA 1.358 64.498 63.100 0.066 0.000 0.795 331 P CB 0.387 32.071 31.700 -0.027 0.000 0.775 332 E N -1.918 118.390 120.200 0.181 0.000 2.489 332 E HA 0.054 4.405 4.350 0.001 0.000 0.204 332 E C 0.088 176.268 176.600 -0.700 0.000 1.006 332 E CA 0.059 56.271 56.400 -0.314 0.000 0.936 332 E CB 0.173 29.572 29.700 -0.502 0.000 1.002 332 E HN 0.467 nan 8.360 nan 0.000 0.488 333 H N 0.033 119.077 119.070 -0.043 0.000 3.078 333 H HA 0.101 4.657 4.556 0.001 0.000 0.319 333 H C 0.490 175.808 175.328 -0.018 0.000 0.995 333 H CA -0.372 55.612 56.048 -0.106 0.000 1.417 333 H CB 1.625 31.215 29.762 -0.286 0.000 1.598 333 H HN 0.017 nan 8.280 nan 0.000 0.515 334 S N 1.730 117.477 115.700 0.080 0.000 2.515 334 S HA -0.154 4.317 4.470 0.001 0.000 0.231 334 S C 1.094 175.730 174.600 0.059 0.000 0.987 334 S CA 0.697 58.933 58.200 0.061 0.000 0.936 334 S CB -0.130 63.092 63.200 0.038 0.000 0.766 334 S HN 0.611 nan 8.310 nan 0.000 0.528 335 N N 0.945 119.684 118.700 0.065 0.000 2.268 335 N HA 0.136 4.876 4.740 0.001 0.000 0.204 335 N C -0.464 175.062 175.510 0.026 0.000 1.124 335 N CA -0.198 52.875 53.050 0.040 0.000 0.838 335 N CB 0.161 38.667 38.487 0.032 0.000 0.994 335 N HN 0.327 nan 8.380 nan 0.000 0.489 336 V N 0.773 120.715 119.914 0.046 0.000 2.531 336 V HA 0.412 4.532 4.120 0.001 0.000 0.301 336 V C -0.512 175.620 176.094 0.063 0.000 1.034 336 V CA -0.940 61.379 62.300 0.032 0.000 0.865 336 V CB 2.119 33.951 31.823 0.015 0.000 0.995 336 V HN -0.090 nan 8.190 nan 0.000 0.424 337 V N 5.673 125.605 119.914 0.030 0.000 2.459 337 V HA 0.547 4.668 4.120 0.001 0.000 0.295 337 V C -0.328 175.776 176.094 0.017 0.000 1.029 337 V CA -0.583 61.733 62.300 0.027 0.000 0.874 337 V CB 1.886 33.715 31.823 0.010 0.000 0.985 337 V HN 0.583 nan 8.190 nan 0.000 0.438 338 I N 3.646 124.227 120.570 0.017 0.000 2.404 338 I HA 0.735 4.905 4.170 0.001 0.000 0.293 338 I C 0.245 176.371 176.117 0.015 0.000 0.992 338 I CA -0.516 60.787 61.300 0.005 0.000 1.149 338 I CB 1.620 39.607 38.000 -0.022 0.000 1.315 338 I HN 0.727 nan 8.210 nan 0.000 0.446 339 A N 5.200 128.050 122.820 0.051 0.000 2.375 339 A HA 0.909 5.229 4.320 0.001 0.000 0.291 339 A C -0.439 177.242 177.584 0.162 0.000 1.160 339 A CA -0.286 51.829 52.037 0.130 0.000 0.747 339 A CB 1.242 20.362 19.000 0.201 0.000 1.170 339 A HN 0.943 nan 8.150 nan 0.000 0.458 340 A N 0.928 123.682 122.820 -0.111 0.000 2.557 340 A HA 0.828 5.148 4.320 0.001 0.000 0.292 340 A C 0.692 178.004 177.584 -0.453 0.000 1.139 340 A CA 0.007 51.972 52.037 -0.121 0.000 0.665 340 A CB 0.030 19.017 19.000 -0.022 0.000 1.285 340 A HN 2.583 nan 8.150 nan 0.000 0.433 341 G N -1.178 107.518 108.800 -0.174 0.000 2.366 341 G HA2 -0.221 3.739 3.960 0.001 0.000 0.299 341 G HA3 -0.221 3.739 3.960 0.001 0.000 0.299 341 G C 0.203 174.979 174.900 -0.206 0.000 1.020 341 G CA 0.811 45.834 45.100 -0.128 0.000 1.026 341 G HN 1.012 nan 8.290 nan 0.000 0.512 342 F N 0.875 120.786 119.950 -0.065 0.000 2.722 342 F HA 0.129 4.657 4.527 0.001 0.000 0.298 342 F C 2.008 177.790 175.800 -0.029 0.000 1.175 342 F CA 0.912 58.753 58.000 -0.265 0.000 1.462 342 F CB 0.077 38.757 39.000 -0.533 0.000 1.111 342 F HN 0.363 nan 8.300 nan 0.000 0.592 343 S N 0.336 116.125 115.700 0.148 0.000 3.486 343 S HA -0.196 4.274 4.470 0.001 0.000 0.371 343 S C 1.554 176.157 174.600 0.006 0.000 1.001 343 S CA 0.600 58.884 58.200 0.140 0.000 1.164 343 S CB -1.916 61.420 63.200 0.226 0.000 0.911 343 S HN 1.043 nan 8.310 nan 0.000 0.472 344 G N 0.679 109.331 108.800 -0.245 0.000 2.162 344 G HA2 -0.328 3.632 3.960 0.001 0.000 0.260 344 G HA3 -0.328 3.632 3.960 0.001 0.000 0.260 344 G C -0.090 174.675 174.900 -0.226 0.000 0.976 344 G CA 1.058 45.601 45.100 -0.928 0.000 0.655 344 G HN 1.676 nan 8.290 nan 0.000 0.533 345 H N -4.041 115.047 119.070 0.030 0.000 2.885 345 H HA 0.531 5.087 4.556 0.001 0.000 0.237 345 H C 1.433 177.060 175.328 0.498 0.000 1.229 345 H CA 0.445 56.629 56.048 0.227 0.000 0.947 345 H CB 0.203 30.133 29.762 0.280 0.000 2.223 345 H HN 0.329 nan 8.280 nan 0.000 0.628 346 G N -0.279 108.601 108.800 0.133 0.000 2.833 346 G HA2 -0.089 3.872 3.960 0.001 0.000 0.210 346 G HA3 -0.089 3.872 3.960 0.001 0.000 0.210 346 G C 0.916 175.798 174.900 -0.031 0.000 1.139 346 G CA -0.065 45.018 45.100 -0.029 0.000 0.771 346 G HN 0.366 nan 8.290 nan 0.000 0.535 347 F N 2.875 122.796 119.950 -0.048 0.000 2.126 347 F HA -0.115 4.412 4.527 0.001 0.000 0.299 347 F C 2.827 178.664 175.800 0.062 0.000 1.096 347 F CA 2.016 59.996 58.000 -0.033 0.000 1.255 347 F CB 0.156 39.127 39.000 -0.048 0.000 0.997 347 F HN 0.223 nan 8.300 nan 0.000 0.479 348 K N -0.933 119.494 120.400 0.044 0.000 2.281 348 K HA -0.210 4.111 4.320 0.001 0.000 0.203 348 K C 1.449 178.015 176.600 -0.057 0.000 1.046 348 K CA 1.921 58.192 56.287 -0.027 0.000 0.938 348 K CB -0.950 31.404 32.500 -0.245 0.000 0.737 348 K HN 0.317 nan 8.250 nan 0.000 0.458 349 F N 2.050 122.034 119.950 0.056 0.000 2.749 349 F HA 0.095 4.623 4.527 0.001 0.000 0.300 349 F C 2.386 178.051 175.800 -0.226 0.000 1.103 349 F CA 0.343 58.323 58.000 -0.034 0.000 1.342 349 F CB 0.167 39.202 39.000 0.058 0.000 1.098 349 F HN 0.119 nan 8.300 nan 0.000 0.586 350 S N -0.009 115.580 115.700 -0.185 0.000 2.387 350 S HA -0.273 4.198 4.470 0.001 0.000 0.230 350 S C 2.269 176.652 174.600 -0.362 0.000 1.035 350 S CA 1.598 59.587 58.200 -0.352 0.000 1.014 350 S CB -1.158 61.705 63.200 -0.561 0.000 0.836 350 S HN 0.450 nan 8.310 nan 0.000 0.466 351 S N 2.245 117.571 115.700 -0.622 0.000 2.356 351 S HA 0.047 4.517 4.470 0.001 0.000 0.223 351 S C 2.180 176.506 174.600 -0.457 0.000 1.032 351 S CA 0.992 58.718 58.200 -0.791 0.000 1.005 351 S CB -1.702 60.468 63.200 -1.717 0.000 0.867 351 S HN 0.686 nan 8.310 nan 0.000 0.449 352 G N 1.326 109.907 108.800 -0.366 0.000 2.418 352 G HA2 -0.117 3.844 3.960 0.001 0.000 0.217 352 G HA3 -0.117 3.844 3.960 0.001 0.000 0.217 352 G C 1.452 176.209 174.900 -0.238 0.000 1.158 352 G CA 1.030 46.005 45.100 -0.208 0.000 0.771 352 G HN 0.490 nan 8.290 nan 0.000 0.545 353 V N 1.502 121.290 119.914 -0.210 0.000 2.515 353 V HA -0.037 4.083 4.120 0.001 0.000 0.250 353 V C 3.100 179.064 176.094 -0.218 0.000 1.058 353 V CA 1.749 63.922 62.300 -0.210 0.000 1.064 353 V CB -0.876 30.820 31.823 -0.212 0.000 0.675 353 V HN 0.436 nan 8.190 nan 0.000 0.461 354 G N -0.410 108.240 108.800 -0.250 0.000 2.422 354 G HA2 -0.303 3.658 3.960 0.001 0.000 0.218 354 G HA3 -0.303 3.658 3.960 0.001 0.000 0.218 354 G C 1.520 176.307 174.900 -0.188 0.000 1.146 354 G CA 1.000 45.957 45.100 -0.238 0.000 0.769 354 G HN 0.589 nan 8.290 nan 0.000 0.547 355 E N -0.092 119.997 120.200 -0.186 0.000 2.072 355 E HA -0.091 4.259 4.350 0.001 0.000 0.191 355 E C 2.610 179.128 176.600 -0.137 0.000 0.985 355 E CA 1.025 57.347 56.400 -0.130 0.000 0.801 355 E CB -0.090 29.560 29.700 -0.084 0.000 0.750 355 E HN 0.232 nan 8.360 nan 0.000 0.452 356 V N 1.428 121.199 119.914 -0.238 0.000 2.343 356 V HA -0.269 3.852 4.120 0.001 0.000 0.247 356 V C 2.459 178.494 176.094 -0.099 0.000 1.051 356 V CA 1.543 63.719 62.300 -0.207 0.000 1.036 356 V CB -0.449 31.213 31.823 -0.268 0.000 0.654 356 V HN 0.361 nan 8.190 nan 0.000 0.451 357 L N -0.303 120.860 121.223 -0.101 0.000 2.083 357 L HA -0.165 4.175 4.340 0.001 0.000 0.209 357 L C 2.703 179.539 176.870 -0.057 0.000 1.083 357 L CA 1.733 56.533 54.840 -0.067 0.000 0.752 357 L CB -0.685 41.329 42.059 -0.075 0.000 0.899 357 L HN 0.372 nan 8.230 nan 0.000 0.433 358 S N -0.422 115.234 115.700 -0.072 0.000 2.356 358 S HA -0.233 4.237 4.470 0.001 0.000 0.223 358 S C 1.977 176.556 174.600 -0.036 0.000 1.032 358 S CA 1.480 59.643 58.200 -0.061 0.000 1.005 358 S CB -0.046 63.108 63.200 -0.077 0.000 0.867 358 S HN 0.450 nan 8.310 nan 0.000 0.449 359 Q N 0.269 120.054 119.800 -0.025 0.000 2.084 359 Q HA -0.027 4.314 4.340 0.001 0.000 0.202 359 Q C 2.335 178.336 176.000 0.002 0.000 0.978 359 Q CA 1.472 57.275 55.803 -0.001 0.000 0.844 359 Q CB -0.310 28.444 28.738 0.027 0.000 0.898 359 Q HN 0.503 nan 8.270 nan 0.000 0.426 360 L N 0.123 121.344 121.223 -0.002 0.000 2.046 360 L HA -0.195 4.146 4.340 0.001 0.000 0.208 360 L C 2.501 179.374 176.870 0.005 0.000 1.077 360 L CA 1.034 55.877 54.840 0.005 0.000 0.747 360 L CB -0.585 41.477 42.059 0.005 0.000 0.896 360 L HN 0.235 nan 8.230 nan 0.000 0.432 361 A N -0.129 122.689 122.820 -0.004 0.000 1.930 361 A HA -0.104 4.217 4.320 0.001 0.000 0.217 361 A C 2.186 179.772 177.584 0.002 0.000 1.175 361 A CA 1.268 53.304 52.037 -0.002 0.000 0.627 361 A CB -0.472 18.520 19.000 -0.013 0.000 0.815 361 A HN 0.378 nan 8.150 nan 0.000 0.443 362 L N -0.898 120.324 121.223 -0.002 0.000 2.209 362 L HA -0.013 4.328 4.340 0.001 0.000 0.207 362 L C 2.373 179.246 176.870 0.006 0.000 1.094 362 L CA 1.615 56.456 54.840 0.001 0.000 0.790 362 L CB -0.172 41.883 42.059 -0.006 0.000 0.932 362 L HN 0.615 nan 8.230 nan 0.000 0.447 363 T N -5.599 108.959 114.554 0.007 0.000 3.016 363 T HA 0.291 4.642 4.350 0.001 0.000 0.271 363 T C 1.372 176.080 174.700 0.012 0.000 0.968 363 T CA 0.464 62.570 62.100 0.009 0.000 0.891 363 T CB 1.033 69.906 68.868 0.008 0.000 1.149 363 T HN 0.319 nan 8.240 nan 0.000 0.524 364 G N 1.462 110.270 108.800 0.014 0.000 2.184 364 G HA2 -0.244 3.717 3.960 0.001 0.000 0.264 364 G HA3 -0.244 3.717 3.960 0.001 0.000 0.264 364 G C -0.070 174.840 174.900 0.017 0.000 0.975 364 G CA 0.663 45.773 45.100 0.017 0.000 0.642 364 G HN 0.756 nan 8.290 nan 0.000 0.536 365 K N -1.301 119.110 120.400 0.017 0.000 2.469 365 K HA 0.763 5.083 4.320 0.001 0.000 0.268 365 K C -0.903 175.716 176.600 0.032 0.000 1.027 365 K CA -0.309 55.990 56.287 0.021 0.000 0.893 365 K CB 2.196 34.706 32.500 0.016 0.000 1.460 365 K HN 0.144 nan 8.250 nan 0.000 0.449 366 T N -0.292 114.290 114.554 0.047 0.000 2.916 366 T HA 0.124 4.475 4.350 0.001 0.000 0.305 366 T C 0.023 174.778 174.700 0.092 0.000 1.119 366 T CA -0.587 61.566 62.100 0.088 0.000 1.008 366 T CB 1.389 70.322 68.868 0.108 0.000 1.129 366 T HN 0.735 nan 8.240 nan 0.000 0.480 367 E N 1.353 121.616 120.200 0.105 0.000 2.358 367 E HA -0.013 4.337 4.350 0.001 0.000 0.195 367 E C -0.220 176.352 176.600 -0.046 0.000 1.010 367 E CA 0.510 56.908 56.400 -0.003 0.000 0.856 367 E CB -0.226 29.431 29.700 -0.072 0.000 0.795 367 E HN 0.633 nan 8.360 nan 0.000 0.504 368 H N 1.180 120.246 119.070 -0.005 0.000 2.629 368 H HA 0.156 4.712 4.556 0.001 0.000 0.357 368 H C -0.480 174.840 175.328 -0.013 0.000 1.121 368 H CA -0.314 55.732 56.048 -0.003 0.000 1.406 368 H CB 0.705 30.476 29.762 0.015 0.000 1.456 368 H HN 0.007 nan 8.280 nan 0.000 0.579 369 D N 2.668 123.113 120.400 0.075 0.000 2.339 369 D HA 0.040 4.681 4.640 0.001 0.000 0.241 369 D C 0.399 176.687 176.300 -0.020 0.000 1.183 369 D CA -0.325 53.673 54.000 -0.003 0.000 0.859 369 D CB 0.197 40.964 40.800 -0.054 0.000 1.067 369 D HN 0.654 nan 8.370 nan 0.000 0.484 370 I N 1.021 121.583 120.570 -0.013 0.000 3.833 370 I HA 0.145 4.315 4.170 0.001 0.000 0.328 370 I C 1.341 177.381 176.117 -0.127 0.000 1.554 370 I CA -0.499 60.801 61.300 -0.000 0.000 1.116 370 I CB 0.213 38.319 38.000 0.176 0.000 1.182 370 I HN 0.147 nan 8.210 nan 0.000 0.459 371 S N 2.669 118.256 115.700 -0.188 0.000 2.383 371 S HA -0.220 4.250 4.470 0.001 0.000 0.229 371 S C 1.959 176.380 174.600 -0.298 0.000 1.030 371 S CA 1.473 59.561 58.200 -0.187 0.000 1.002 371 S CB -0.868 62.237 63.200 -0.158 0.000 0.829 371 S HN 0.780 nan 8.310 nan 0.000 0.467 372 I N -2.669 117.568 120.570 -0.556 0.000 2.916 372 I HA 0.088 4.259 4.170 0.001 0.000 0.267 372 I C 0.868 176.595 176.117 -0.650 0.000 1.263 372 I CA 1.022 61.897 61.300 -0.710 0.000 1.471 372 I CB -0.609 36.756 38.000 -1.059 0.000 1.089 372 I HN 0.092 nan 8.210 nan 0.000 0.468 373 F N 1.199 121.031 119.950 -0.198 0.000 2.639 373 F HA 0.336 4.864 4.527 0.001 0.000 0.302 373 F C 1.432 177.182 175.800 -0.083 0.000 1.097 373 F CA -0.939 56.983 58.000 -0.131 0.000 1.294 373 F CB -0.748 38.187 39.000 -0.108 0.000 1.027 373 F HN -0.064 nan 8.300 nan 0.000 0.550 374 S N 1.200 116.915 115.700 0.026 0.000 2.552 374 S HA 0.014 4.485 4.470 0.001 0.000 0.289 374 S C 1.519 176.126 174.600 0.011 0.000 1.304 374 S CA -0.295 57.911 58.200 0.009 0.000 1.063 374 S CB 0.285 63.467 63.200 -0.030 0.000 0.848 374 S HN 0.450 nan 8.310 nan 0.000 0.499 375 I N 4.264 124.833 120.570 -0.001 0.000 3.001 375 I HA -0.045 4.126 4.170 0.001 0.000 0.268 375 I C 1.086 177.186 176.117 -0.028 0.000 1.267 375 I CA 0.969 62.256 61.300 -0.022 0.000 1.472 375 I CB -0.124 37.847 38.000 -0.048 0.000 1.089 375 I HN 0.724 nan 8.210 nan 0.000 0.468 376 N N 0.481 119.167 118.700 -0.023 0.000 2.280 376 N HA 0.045 4.786 4.740 0.001 0.000 0.192 376 N C -0.051 175.447 175.510 -0.020 0.000 1.109 376 N CA -0.352 52.684 53.050 -0.024 0.000 0.855 376 N CB 0.199 38.672 38.487 -0.024 0.000 0.974 376 N HN 0.308 nan 8.380 nan 0.000 0.482 377 R N 1.540 122.030 120.500 -0.017 0.000 2.623 377 R HA 0.129 4.470 4.340 0.001 0.000 0.271 377 R C -1.770 174.526 176.300 -0.007 0.000 1.043 377 R CA -0.977 55.114 56.100 -0.016 0.000 1.083 377 R CB -0.044 30.246 30.300 -0.016 0.000 0.974 377 R HN -0.041 nan 8.270 nan 0.000 0.436 378 P HA -0.207 nan 4.420 nan 0.000 0.217 378 P C 1.053 178.357 177.300 0.006 0.000 1.150 378 P CA 1.747 64.846 63.100 -0.002 0.000 0.832 378 P CB -0.017 31.681 31.700 -0.004 0.000 0.787 379 A N -0.509 122.319 122.820 0.014 0.000 2.125 379 A HA -0.120 4.200 4.320 0.001 0.000 0.219 379 A C 2.156 179.756 177.584 0.026 0.000 1.156 379 A CA 0.986 53.038 52.037 0.025 0.000 0.671 379 A CB -1.427 17.599 19.000 0.043 0.000 0.794 379 A HN 0.161 nan 8.150 nan 0.000 0.459 380 L N -1.537 119.700 121.223 0.023 0.000 2.156 380 L HA 0.070 4.410 4.340 0.001 0.000 0.208 380 L C 0.549 177.425 176.870 0.010 0.000 1.095 380 L CA 1.546 56.398 54.840 0.021 0.000 0.770 380 L CB -0.285 41.784 42.059 0.017 0.000 0.914 380 L HN 0.360 nan 8.230 nan 0.000 0.439 381 K N 0.702 121.105 120.400 0.005 0.000 3.161 381 K HA -0.200 4.120 4.320 0.001 0.000 0.270 381 K C 0.105 176.702 176.600 -0.005 0.000 1.115 381 K CA 0.859 57.146 56.287 0.001 0.000 0.789 381 K CB -1.716 30.786 32.500 0.004 0.000 1.256 381 K HN 0.492 nan 8.250 nan 0.000 0.492 382 E N 1.148 121.342 120.200 -0.011 0.000 2.349 382 E HA 0.488 4.839 4.350 0.001 0.000 0.265 382 E C -0.182 176.405 176.600 -0.022 0.000 1.064 382 E CA 0.472 56.859 56.400 -0.022 0.000 0.886 382 E CB 1.079 30.758 29.700 -0.035 0.000 1.036 382 E HN 0.334 nan 8.360 nan 0.000 0.413 383 S N 2.220 117.905 115.700 -0.025 0.000 2.611 383 S HA 0.504 4.975 4.470 0.001 0.000 0.268 383 S C -1.373 173.217 174.600 -0.016 0.000 1.156 383 S CA -0.978 57.211 58.200 -0.017 0.000 0.817 383 S CB 0.638 63.834 63.200 -0.007 0.000 1.122 383 S HN 0.247 nan 8.310 nan 0.000 0.466 384 L N 1.756 122.977 121.223 -0.003 0.000 2.334 384 L HA 0.648 4.989 4.340 0.001 0.000 0.275 384 L C 0.630 177.514 176.870 0.024 0.000 1.036 384 L CA -0.186 54.663 54.840 0.015 0.000 0.807 384 L CB 1.057 43.132 42.059 0.027 0.000 1.231 384 L HN 0.813 nan 8.230 nan 0.000 0.438 385 Q N 0.000 119.822 119.800 0.037 0.000 2.315 385 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 385 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 385 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481