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 3jyw_1_C DATA FIRST_RESID 5 DATA SEQUENCE KYEAPRHGHL GFLPRKRAAS IRARVKAFPK DDRSKPVALT SFLGYKAGMT DATA SEQUENCE TIVRDLDRPG SKFHKREVVE AVTVVDTPPV VVVGVVGYVE TPRGLRSLTT DATA SEQUENCE VWAEHLSDEV KRRFYKNWYK SKKKAFTKYS AKYAQDGAGI ERELARIKKY DATA SEQUENCE ASVVRVLVHT QIRKTPLAQK KAHLAEIQLN GGSISEKVDW AREHFEKTVA DATA SEQUENCE VDSVFEQNEM IDAIAVTKGH GFEGVTHRWG TKKLPRKTHR GLRKVACIGA DATA SEQUENCE WHPAHVMWSV ARAGQRGYHS RTSINHKIYR VGKGDDEANG ATSFDRTKKT DATA SEQUENCE ITPMGGFVHY GEIKNDFIMV KGCIPGNRKR IVTLRKSLYT NTSRKALEEV DATA SEQUENCE SLKWIDTASK FG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.713 176.600 0.189 0.000 0.988 5 K CA 0.000 56.378 56.287 0.152 0.000 0.838 5 K CB 0.000 32.577 32.500 0.128 0.000 1.064 6 Y N 1.843 122.164 120.300 0.036 0.000 2.378 6 Y HA 0.503 5.053 4.550 0.001 0.000 0.351 6 Y C -0.051 175.859 175.900 0.017 0.000 1.351 6 Y CA -0.724 57.390 58.100 0.024 0.000 1.616 6 Y CB 0.970 39.444 38.460 0.023 0.000 1.622 6 Y HN 0.476 nan 8.280 nan 0.000 0.568 7 E N 0.679 120.563 120.200 -0.527 0.000 2.331 7 E HA 0.623 4.973 4.350 0.000 0.000 0.275 7 E C -2.041 174.144 176.600 -0.693 0.000 0.895 7 E CA -0.826 55.307 56.400 -0.445 0.000 0.753 7 E CB 1.986 31.518 29.700 -0.280 0.000 1.216 7 E HN 0.755 nan 8.360 nan 0.000 0.434 8 A N 4.053 126.678 122.820 -0.325 0.000 2.380 8 A HA 0.797 5.117 4.320 0.000 0.000 0.315 8 A C -2.552 174.987 177.584 -0.076 0.000 1.101 8 A CA -1.416 50.501 52.037 -0.199 0.000 0.771 8 A CB 1.267 20.222 19.000 -0.076 0.000 1.287 8 A HN 0.452 nan 8.150 nan 0.000 0.436 9 P HA 0.205 nan 4.420 nan 0.000 0.274 9 P C -0.869 176.415 177.300 -0.026 0.000 1.256 9 P CA -0.390 62.678 63.100 -0.054 0.000 0.795 9 P CB 0.423 32.061 31.700 -0.102 0.000 1.038 10 R N 1.475 121.924 120.500 -0.085 0.000 2.612 10 R HA 0.157 4.497 4.340 0.000 0.000 0.273 10 R C -0.314 175.970 176.300 -0.027 0.000 1.376 10 R CA -0.113 55.984 56.100 -0.005 0.000 1.171 10 R CB -1.458 28.834 30.300 -0.013 0.000 1.151 10 R HN 0.540 nan 8.270 nan 0.000 0.560 11 H N 0.755 119.892 119.070 0.112 0.000 2.969 11 H HA 0.388 4.945 4.556 0.000 0.000 0.269 11 H C 1.015 176.484 175.328 0.235 0.000 1.223 11 H CA 0.918 57.045 56.048 0.132 0.000 1.400 11 H CB 0.908 30.737 29.762 0.112 0.000 1.500 11 H HN 0.894 nan 8.280 nan 0.000 0.486 12 G N 1.713 110.648 108.800 0.225 0.000 2.619 12 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 12 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 12 G C -1.265 173.737 174.900 0.169 0.000 1.256 12 G CA -1.069 44.129 45.100 0.164 0.000 0.826 12 G HN 0.711 nan 8.290 nan 0.000 0.619 13 H N 1.175 120.246 119.070 0.002 0.000 2.690 13 H HA 0.456 5.012 4.556 0.000 0.000 0.314 13 H C 1.311 176.617 175.328 -0.037 0.000 1.069 13 H CA -0.184 55.882 56.048 0.030 0.000 1.436 13 H CB 1.317 31.175 29.762 0.161 0.000 1.462 13 H HN 0.332 nan 8.280 nan 0.000 0.511 14 L N 4.155 125.486 121.223 0.181 0.000 2.007 14 L HA 0.060 4.401 4.340 0.000 0.000 0.205 14 L C 2.172 179.121 176.870 0.133 0.000 1.073 14 L CA 1.835 56.793 54.840 0.197 0.000 0.744 14 L CB -0.559 41.602 42.059 0.171 0.000 0.898 14 L HN 0.800 nan 8.230 nan 0.000 0.435 15 G N -1.769 107.109 108.800 0.130 0.000 3.316 15 G HA2 0.138 4.098 3.960 0.000 0.000 0.255 15 G HA3 0.138 4.098 3.960 0.000 0.000 0.255 15 G C -0.016 174.651 174.900 -0.387 0.000 0.880 15 G CA -0.179 44.868 45.100 -0.089 0.000 1.956 15 G HN 0.228 nan 8.290 nan 0.000 0.634 16 F N 0.785 120.681 119.950 -0.090 0.000 2.805 16 F HA 0.294 4.822 4.527 0.000 0.000 0.317 16 F C 0.544 176.303 175.800 -0.068 0.000 1.146 16 F CA -0.930 57.017 58.000 -0.088 0.000 1.265 16 F CB 0.606 39.507 39.000 -0.165 0.000 0.992 16 F HN 0.212 nan 8.300 nan 0.000 0.511 17 L N -0.006 121.129 121.223 -0.147 0.000 2.350 17 L HA 0.664 5.005 4.340 0.000 0.000 0.275 17 L C -2.270 174.332 176.870 -0.446 0.000 1.099 17 L CA -1.985 52.618 54.840 -0.394 0.000 0.808 17 L CB -0.704 40.726 42.059 -1.049 0.000 1.149 17 L HN -0.187 nan 8.230 nan 0.000 0.442 18 P HA 0.188 nan 4.420 nan 0.000 0.272 18 P C -0.731 176.534 177.300 -0.059 0.000 1.230 18 P CA -0.450 62.656 63.100 0.009 0.000 0.788 18 P CB 0.552 32.357 31.700 0.174 0.000 0.949 19 R N 1.117 121.644 120.500 0.044 0.000 4.496 19 R HA 0.100 4.441 4.340 0.000 0.000 0.211 19 R C 0.644 176.876 176.300 -0.114 0.000 1.738 19 R CA -0.194 55.940 56.100 0.056 0.000 1.528 19 R CB -0.529 29.878 30.300 0.178 0.000 1.414 19 R HN 0.328 nan 8.270 nan 0.000 0.812 20 K N 0.787 120.943 120.400 -0.407 0.000 2.270 20 K HA 0.165 4.485 4.320 0.000 0.000 0.276 20 K C -0.345 176.072 176.600 -0.305 0.000 1.023 20 K CA -0.227 55.888 56.287 -0.287 0.000 0.955 20 K CB 1.000 33.351 32.500 -0.249 0.000 0.975 20 K HN 0.144 nan 8.250 nan 0.000 0.471 21 R N 1.101 121.456 120.500 -0.241 0.000 2.537 21 R HA 0.127 4.467 4.340 0.000 0.000 0.280 21 R C -0.040 175.909 176.300 -0.584 0.000 1.058 21 R CA 0.047 55.857 56.100 -0.483 0.000 1.057 21 R CB 0.522 30.624 30.300 -0.329 0.000 0.973 21 R HN 0.773 nan 8.270 nan 0.000 0.438 22 A N 2.947 125.207 122.820 -0.934 0.000 2.798 22 A HA 0.346 4.666 4.320 0.000 0.000 0.316 22 A C 1.196 178.508 177.584 -0.454 0.000 1.506 22 A CA -0.060 51.662 52.037 -0.525 0.000 1.162 22 A CB 0.270 19.092 19.000 -0.295 0.000 1.138 22 A HN 0.946 nan 8.150 nan 0.000 0.532 23 A N 2.062 124.713 122.820 -0.282 0.000 1.859 23 A HA -0.030 4.291 4.320 0.000 0.000 0.217 23 A C 1.589 179.124 177.584 -0.082 0.000 1.198 23 A CA 1.690 53.640 52.037 -0.144 0.000 0.629 23 A CB -0.769 18.154 19.000 -0.129 0.000 0.830 23 A HN 0.632 nan 8.150 nan 0.000 0.446 24 S N -0.490 115.154 115.700 -0.093 0.000 2.537 24 S HA 0.174 4.644 4.470 0.000 0.000 0.286 24 S C 1.081 175.665 174.600 -0.028 0.000 1.299 24 S CA 0.005 58.166 58.200 -0.065 0.000 1.067 24 S CB 0.784 63.948 63.200 -0.061 0.000 0.864 24 S HN 0.404 nan 8.310 nan 0.000 0.494 25 I N 2.677 123.238 120.570 -0.015 0.000 2.493 25 I HA -0.063 4.107 4.170 0.000 0.000 0.254 25 I C 0.930 177.016 176.117 -0.051 0.000 1.160 25 I CA 1.047 62.341 61.300 -0.010 0.000 1.445 25 I CB 0.160 38.142 38.000 -0.030 0.000 1.086 25 I HN 0.502 nan 8.210 nan 0.000 0.433 26 R N 0.836 121.296 120.500 -0.068 0.000 2.404 26 R HA 0.542 4.882 4.340 0.000 0.000 0.291 26 R C -0.158 176.122 176.300 -0.033 0.000 1.025 26 R CA -0.402 55.655 56.100 -0.072 0.000 0.991 26 R CB 1.303 31.561 30.300 -0.070 0.000 1.053 26 R HN 0.127 nan 8.270 nan 0.000 0.479 27 A N 3.030 125.839 122.820 -0.019 0.000 2.340 27 A HA 0.407 4.727 4.320 0.000 0.000 0.268 27 A C -0.232 177.354 177.584 0.002 0.000 1.100 27 A CA -0.485 51.550 52.037 -0.003 0.000 0.803 27 A CB 0.500 19.509 19.000 0.015 0.000 1.043 27 A HN 0.523 nan 8.150 nan 0.000 0.488 28 R N 0.073 120.561 120.500 -0.020 0.000 2.873 28 R HA 0.746 5.086 4.340 0.000 0.000 0.264 28 R C -1.333 174.924 176.300 -0.072 0.000 1.026 28 R CA -0.956 55.111 56.100 -0.054 0.000 1.002 28 R CB 1.376 31.625 30.300 -0.086 0.000 1.174 28 R HN 0.869 nan 8.270 nan 0.000 0.488 29 V N 2.116 121.926 119.914 -0.173 0.000 2.735 29 V HA 0.163 4.284 4.120 0.000 0.000 0.276 29 V C 0.382 176.241 176.094 -0.393 0.000 1.083 29 V CA -0.486 61.708 62.300 -0.175 0.000 0.923 29 V CB 1.451 33.260 31.823 -0.023 0.000 1.053 29 V HN 0.751 nan 8.190 nan 0.000 0.471 30 K N 4.147 124.376 120.400 -0.284 0.000 2.026 30 K HA 0.098 4.419 4.320 0.000 0.000 0.208 30 K C 1.074 177.517 176.600 -0.261 0.000 1.048 30 K CA 1.600 57.709 56.287 -0.297 0.000 0.929 30 K CB 0.025 32.419 32.500 -0.177 0.000 0.713 30 K HN 0.833 nan 8.250 nan 0.000 0.439 31 A N 2.008 124.745 122.820 -0.138 0.000 2.671 31 A HA 0.246 4.567 4.320 0.000 0.000 0.306 31 A C -0.466 177.145 177.584 0.045 0.000 1.473 31 A CA -0.317 51.694 52.037 -0.044 0.000 1.155 31 A CB -0.847 18.144 19.000 -0.016 0.000 1.123 31 A HN 0.137 nan 8.150 nan 0.000 0.545 32 F N 3.074 123.013 119.950 -0.017 0.000 2.444 32 F HA 0.264 4.791 4.527 0.000 0.000 0.331 32 F C -1.329 174.470 175.800 -0.003 0.000 1.167 32 F CA -2.028 55.966 58.000 -0.011 0.000 1.262 32 F CB 1.045 40.033 39.000 -0.019 0.000 1.196 32 F HN 0.390 nan 8.300 nan 0.000 0.583 33 P HA 0.090 nan 4.420 nan 0.000 0.276 33 P C -1.098 176.228 177.300 0.044 0.000 1.253 33 P CA -0.294 62.860 63.100 0.091 0.000 0.766 33 P CB 0.864 32.595 31.700 0.052 0.000 0.845 34 K N 1.964 122.394 120.400 0.050 0.000 2.156 34 K HA 0.119 4.439 4.320 0.000 0.000 0.242 34 K C 0.630 177.233 176.600 0.005 0.000 1.033 34 K CA -0.134 56.172 56.287 0.030 0.000 0.878 34 K CB -0.097 32.423 32.500 0.034 0.000 1.057 34 K HN 0.416 nan 8.250 nan 0.000 0.505 35 D N 1.381 121.781 120.400 -0.001 0.000 2.515 35 D HA -0.111 4.530 4.640 0.000 0.000 0.232 35 D C -0.488 175.808 176.300 -0.006 0.000 1.157 35 D CA 0.824 54.817 54.000 -0.010 0.000 0.871 35 D CB 0.403 41.203 40.800 -0.001 0.000 1.200 35 D HN 0.305 nan 8.370 nan 0.000 0.466 36 D N 2.020 122.410 120.400 -0.017 0.000 2.435 36 D HA -0.001 4.640 4.640 0.000 0.000 0.230 36 D C 0.605 176.907 176.300 0.004 0.000 1.215 36 D CA -0.252 53.742 54.000 -0.009 0.000 0.947 36 D CB 0.497 41.282 40.800 -0.024 0.000 1.048 36 D HN 0.204 nan 8.370 nan 0.000 0.512 37 R N 1.457 121.964 120.500 0.011 0.000 4.556 37 R HA 0.141 4.481 4.340 0.000 0.000 0.197 37 R C 0.251 176.562 176.300 0.018 0.000 1.791 37 R CA -0.326 55.784 56.100 0.017 0.000 1.526 37 R CB 0.197 30.507 30.300 0.017 0.000 1.410 37 R HN 0.210 nan 8.270 nan 0.000 0.826 38 S N 0.428 116.137 115.700 0.016 0.000 4.738 38 S HA 0.087 4.558 4.470 0.000 0.000 0.176 38 S C -0.660 173.944 174.600 0.007 0.000 1.108 38 S CA -0.258 57.949 58.200 0.011 0.000 1.277 38 S CB 0.110 63.314 63.200 0.007 0.000 1.680 38 S HN 0.450 nan 8.310 nan 0.000 0.502 39 K N 2.309 122.710 120.400 0.001 0.000 2.297 39 K HA 0.367 4.687 4.320 0.000 0.000 0.286 39 K C -2.293 174.315 176.600 0.014 0.000 1.053 39 K CA -1.775 54.507 56.287 -0.007 0.000 0.940 39 K CB 1.261 33.749 32.500 -0.020 0.000 1.019 39 K HN 0.149 nan 8.250 nan 0.000 0.475 40 P HA -0.093 nan 4.420 nan 0.000 0.225 40 P C -0.486 176.922 177.300 0.179 0.000 1.156 40 P CA 0.523 63.678 63.100 0.091 0.000 0.787 40 P CB 0.473 32.167 31.700 -0.011 0.000 0.802 41 V N -1.864 118.107 119.914 0.094 0.000 2.891 41 V HA 0.772 4.892 4.120 0.000 0.000 0.304 41 V C -1.590 174.527 176.094 0.038 0.000 1.171 41 V CA -0.580 61.787 62.300 0.111 0.000 0.943 41 V CB 1.817 33.766 31.823 0.210 0.000 1.037 41 V HN 0.064 nan 8.190 nan 0.000 0.427 42 A N 5.379 128.192 122.820 -0.011 0.000 2.515 42 A HA 0.949 5.269 4.320 0.000 0.000 0.299 42 A C -1.971 175.571 177.584 -0.069 0.000 1.179 42 A CA -0.666 51.349 52.037 -0.038 0.000 0.656 42 A CB 1.385 20.339 19.000 -0.077 0.000 1.306 42 A HN 0.915 nan 8.150 nan 0.000 0.459 43 L N -1.108 120.063 121.223 -0.086 0.000 2.271 43 L HA 0.587 4.927 4.340 0.000 0.000 0.265 43 L C 1.432 178.175 176.870 -0.212 0.000 1.013 43 L CA -0.238 54.537 54.840 -0.109 0.000 0.820 43 L CB 1.957 44.022 42.059 0.009 0.000 1.352 43 L HN 0.903 nan 8.230 nan 0.000 0.443 44 T N -1.747 112.618 114.554 -0.315 0.000 2.983 44 T HA 0.142 4.492 4.350 0.000 0.000 0.250 44 T C 0.717 175.187 174.700 -0.384 0.000 1.037 44 T CA 0.711 62.550 62.100 -0.435 0.000 1.142 44 T CB 0.211 68.603 68.868 -0.793 0.000 0.876 44 T HN 0.563 nan 8.240 nan 0.000 0.455 45 S N -1.483 114.031 115.700 -0.310 0.000 3.081 45 S HA 0.801 5.271 4.470 0.000 0.000 0.316 45 S C -1.075 173.592 174.600 0.112 0.000 1.089 45 S CA -0.711 57.438 58.200 -0.085 0.000 0.897 45 S CB 1.489 64.686 63.200 -0.004 0.000 1.358 45 S HN 0.326 nan 8.310 nan 0.000 0.678 46 F N -0.642 119.350 119.950 0.069 0.000 2.786 46 F HA 0.661 5.188 4.527 0.000 0.000 0.261 46 F C -1.974 173.902 175.800 0.126 0.000 1.318 46 F CA -0.536 57.535 58.000 0.119 0.000 1.083 46 F CB 0.482 39.636 39.000 0.257 0.000 2.081 46 F HN 0.419 nan 8.300 nan 0.000 0.231 47 L N 0.611 121.995 121.223 0.270 0.000 2.612 47 L HA 0.684 5.024 4.340 0.000 0.000 0.256 47 L C -1.327 175.676 176.870 0.221 0.000 0.949 47 L CA 0.200 55.088 54.840 0.080 0.000 0.867 47 L CB 1.395 43.374 42.059 -0.133 0.000 1.417 47 L HN 0.806 nan 8.230 nan 0.000 0.414 48 G N 1.691 110.528 108.800 0.062 0.000 2.645 48 G HA2 0.641 4.602 3.960 0.000 0.000 0.292 48 G HA3 0.641 4.602 3.960 0.000 0.000 0.292 48 G C -2.603 172.263 174.900 -0.057 0.000 1.415 48 G CA -0.372 44.797 45.100 0.115 0.000 0.785 48 G HN 0.415 nan 8.290 nan 0.000 0.483 49 Y N -0.169 120.171 120.300 0.066 0.000 2.457 49 Y HA 0.523 5.073 4.550 0.000 0.000 0.343 49 Y C 0.313 176.167 175.900 -0.076 0.000 0.994 49 Y CA -0.823 57.291 58.100 0.025 0.000 1.031 49 Y CB 2.661 41.190 38.460 0.115 0.000 1.246 49 Y HN 0.501 nan 8.280 nan 0.000 0.449 50 K N 1.966 122.370 120.400 0.007 0.000 2.297 50 K HA 0.651 4.971 4.320 0.000 0.000 0.286 50 K C -0.178 176.219 176.600 -0.337 0.000 1.053 50 K CA 0.394 56.620 56.287 -0.102 0.000 0.940 50 K CB 0.751 33.211 32.500 -0.066 0.000 1.019 50 K HN 0.901 nan 8.250 nan 0.000 0.475 51 A N 3.498 126.088 122.820 -0.384 0.000 1.976 51 A HA 0.599 4.919 4.320 0.000 0.000 0.199 51 A C 0.444 177.949 177.584 -0.131 0.000 2.152 51 A CA 0.566 52.181 52.037 -0.702 0.000 1.086 51 A CB 0.195 18.789 19.000 -0.676 0.000 1.181 51 A HN 0.794 nan 8.150 nan 0.000 0.642 52 G N -1.556 107.303 108.800 0.097 0.000 2.488 52 G HA2 0.526 4.487 3.960 0.000 0.000 0.301 52 G HA3 0.526 4.487 3.960 0.000 0.000 0.301 52 G C -1.127 173.790 174.900 0.030 0.000 1.339 52 G CA -0.559 44.614 45.100 0.122 0.000 0.803 52 G HN 0.295 nan 8.290 nan 0.000 0.482 53 M N 0.125 119.696 119.600 -0.048 0.000 2.796 53 M HA 0.699 5.180 4.480 0.000 0.000 0.303 53 M C 0.112 176.337 176.300 -0.125 0.000 1.240 53 M CA -0.815 54.438 55.300 -0.079 0.000 0.831 53 M CB 2.496 35.046 32.600 -0.084 0.000 1.750 53 M HN 0.851 nan 8.290 nan 0.000 0.484 54 T N -2.364 112.118 114.554 -0.120 0.000 2.865 54 T HA 0.512 4.863 4.350 0.000 0.000 0.294 54 T C -0.719 173.901 174.700 -0.133 0.000 1.119 54 T CA -0.724 61.294 62.100 -0.138 0.000 1.007 54 T CB 1.768 70.559 68.868 -0.127 0.000 1.225 54 T HN 0.535 nan 8.240 nan 0.000 0.515 55 T N 2.979 117.451 114.554 -0.137 0.000 2.762 55 T HA 0.413 4.763 4.350 0.000 0.000 0.303 55 T C 0.046 174.665 174.700 -0.135 0.000 0.977 55 T CA -0.614 61.407 62.100 -0.132 0.000 0.961 55 T CB -0.219 68.575 68.868 -0.123 0.000 0.944 55 T HN 0.483 nan 8.240 nan 0.000 0.481 56 I N 4.709 125.174 120.570 -0.175 0.000 2.347 56 I HA 0.130 4.300 4.170 0.000 0.000 0.294 56 I C 0.338 176.357 176.117 -0.164 0.000 1.090 56 I CA -0.395 60.774 61.300 -0.218 0.000 1.314 56 I CB 0.423 38.141 38.000 -0.471 0.000 1.423 56 I HN 0.303 nan 8.210 nan 0.000 0.503 57 V N 8.796 128.655 119.914 -0.091 0.000 2.356 57 V HA 0.317 4.437 4.120 0.000 0.000 0.258 57 V C 0.761 176.839 176.094 -0.025 0.000 1.065 57 V CA -0.327 61.944 62.300 -0.048 0.000 0.935 57 V CB -0.071 31.744 31.823 -0.012 0.000 1.061 57 V HN 0.848 nan 8.190 nan 0.000 0.484 58 R N 3.602 124.078 120.500 -0.039 0.000 3.404 58 R HA 0.833 5.173 4.340 0.000 0.000 0.243 58 R C -1.433 174.873 176.300 0.011 0.000 1.474 58 R CA -0.933 55.164 56.100 -0.005 0.000 1.018 58 R CB 1.070 31.357 30.300 -0.021 0.000 1.568 58 R HN 0.524 nan 8.270 nan 0.000 0.498 59 D N -0.264 120.154 120.400 0.029 0.000 2.547 59 D HA 0.382 5.022 4.640 0.000 0.000 0.231 59 D C -0.547 175.779 176.300 0.043 0.000 1.099 59 D CA -0.847 53.177 54.000 0.041 0.000 0.901 59 D CB 1.334 42.164 40.800 0.051 0.000 1.478 59 D HN 0.373 nan 8.370 nan 0.000 0.471 60 L N 0.837 122.093 121.223 0.055 0.000 2.467 60 L HA 0.128 4.469 4.340 0.000 0.000 0.270 60 L C 0.903 177.802 176.870 0.049 0.000 1.205 60 L CA -0.089 54.783 54.840 0.053 0.000 0.828 60 L CB 0.400 42.502 42.059 0.072 0.000 1.101 60 L HN 0.525 nan 8.230 nan 0.000 0.479 61 D N 0.840 121.265 120.400 0.043 0.000 2.162 61 D HA -0.025 4.615 4.640 0.000 0.000 0.205 61 D C 0.594 176.914 176.300 0.033 0.000 0.964 61 D CA 0.871 54.894 54.000 0.039 0.000 0.847 61 D CB 0.306 41.128 40.800 0.037 0.000 0.988 61 D HN 0.417 nan 8.370 nan 0.000 0.480 62 R N 1.978 122.500 120.500 0.037 0.000 2.399 62 R HA 0.059 4.400 4.340 0.000 0.000 0.324 62 R C -1.498 174.830 176.300 0.047 0.000 1.030 62 R CA -0.626 55.495 56.100 0.036 0.000 0.984 62 R CB 0.785 31.106 30.300 0.035 0.000 0.961 62 R HN 0.183 nan 8.270 nan 0.000 0.433 63 P HA 0.042 nan 4.420 nan 0.000 0.245 63 P C 0.678 177.988 177.300 0.018 0.000 1.203 63 P CA 0.555 63.658 63.100 0.005 0.000 0.792 63 P CB 0.663 32.347 31.700 -0.026 0.000 0.997 64 G N -0.260 108.581 108.800 0.069 0.000 3.393 64 G HA2 0.042 4.003 3.960 0.000 0.000 0.255 64 G HA3 0.042 4.003 3.960 0.000 0.000 0.255 64 G C 0.467 175.468 174.900 0.168 0.000 1.097 64 G CA 0.058 45.226 45.100 0.113 0.000 0.780 64 G HN 0.292 nan 8.290 nan 0.000 0.540 65 S N -0.299 115.506 115.700 0.174 0.000 2.566 65 S HA 0.134 4.604 4.470 0.000 0.000 0.280 65 S C 1.757 176.388 174.600 0.052 0.000 1.343 65 S CA -0.120 58.142 58.200 0.103 0.000 1.036 65 S CB 0.952 64.216 63.200 0.106 0.000 0.866 65 S HN 0.166 nan 8.310 nan 0.000 0.526 66 K N 2.640 122.999 120.400 -0.069 0.000 2.057 66 K HA 0.067 4.387 4.320 0.000 0.000 0.207 66 K C 0.382 176.943 176.600 -0.065 0.000 1.049 66 K CA 1.574 57.766 56.287 -0.158 0.000 0.931 66 K CB -0.188 32.112 32.500 -0.333 0.000 0.714 66 K HN 0.678 nan 8.250 nan 0.000 0.440 67 F N 1.490 121.380 119.950 -0.101 0.000 2.578 67 F HA 0.134 4.661 4.527 0.000 0.000 0.314 67 F C -0.167 175.608 175.800 -0.041 0.000 1.225 67 F CA -1.362 56.578 58.000 -0.100 0.000 1.215 67 F CB -0.194 38.779 39.000 -0.046 0.000 1.448 67 F HN 0.090 nan 8.300 nan 0.000 0.548 68 H N 0.030 119.201 119.070 0.168 0.000 2.732 68 H HA 0.192 4.748 4.556 0.001 0.000 0.351 68 H C 0.456 175.831 175.328 0.078 0.000 1.090 68 H CA -1.485 54.621 56.048 0.097 0.000 1.431 68 H CB 0.506 30.306 29.762 0.063 0.000 1.447 68 H HN 0.136 nan 8.280 nan 0.000 0.582 69 K N 0.372 120.911 120.400 0.233 0.000 3.077 69 K HA -0.255 4.065 4.320 0.000 0.000 0.264 69 K C 0.189 176.855 176.600 0.110 0.000 1.008 69 K CA 0.733 57.106 56.287 0.143 0.000 0.740 69 K CB -1.157 31.411 32.500 0.114 0.000 1.273 69 K HN 0.926 nan 8.250 nan 0.000 0.477 70 R N 0.696 121.251 120.500 0.091 0.000 2.524 70 R HA 0.180 4.521 4.340 0.000 0.000 0.236 70 R C 0.005 176.322 176.300 0.028 0.000 1.240 70 R CA -0.645 55.476 56.100 0.035 0.000 1.111 70 R CB 0.644 30.948 30.300 0.008 0.000 1.436 70 R HN -0.015 nan 8.270 nan 0.000 0.573 71 E N 0.764 120.966 120.200 0.003 0.000 2.313 71 E HA 0.247 4.597 4.350 0.000 0.000 0.276 71 E C -0.994 175.609 176.600 0.005 0.000 1.031 71 E CA -0.312 56.091 56.400 0.005 0.000 0.857 71 E CB 1.637 31.335 29.700 -0.003 0.000 1.040 71 E HN 0.214 nan 8.360 nan 0.000 0.408 72 V N 2.472 122.386 119.914 -0.001 0.000 2.569 72 V HA 0.223 4.344 4.120 0.000 0.000 0.301 72 V C -0.067 176.007 176.094 -0.034 0.000 1.044 72 V CA -1.105 61.192 62.300 -0.006 0.000 0.874 72 V CB 1.853 33.676 31.823 0.000 0.000 1.002 72 V HN 0.517 nan 8.190 nan 0.000 0.424 73 V N 1.673 121.564 119.914 -0.038 0.000 2.509 73 V HA 0.801 4.921 4.120 0.000 0.000 0.284 73 V C -0.315 175.736 176.094 -0.072 0.000 1.047 73 V CA -0.176 62.088 62.300 -0.060 0.000 0.952 73 V CB 1.293 33.085 31.823 -0.052 0.000 0.988 73 V HN 0.965 nan 8.190 nan 0.000 0.469 74 E N 2.392 122.530 120.200 -0.104 0.000 2.372 74 E HA 0.691 5.042 4.350 0.000 0.000 0.279 74 E C -0.725 175.795 176.600 -0.133 0.000 0.946 74 E CA -0.944 55.385 56.400 -0.118 0.000 0.769 74 E CB 2.446 32.053 29.700 -0.155 0.000 1.230 74 E HN 1.081 nan 8.360 nan 0.000 0.442 75 A N 1.203 123.949 122.820 -0.122 0.000 2.304 75 A HA 0.655 4.975 4.320 0.000 0.000 0.271 75 A C -0.631 176.877 177.584 -0.127 0.000 1.091 75 A CA -0.404 51.560 52.037 -0.121 0.000 0.812 75 A CB 1.106 20.035 19.000 -0.117 0.000 1.056 75 A HN 0.280 nan 8.150 nan 0.000 0.489 76 V N 1.394 121.246 119.914 -0.102 0.000 2.823 76 V HA 0.485 4.605 4.120 0.000 0.000 0.296 76 V C -0.313 175.758 176.094 -0.038 0.000 1.250 76 V CA 0.058 62.321 62.300 -0.062 0.000 0.939 76 V CB 2.291 34.086 31.823 -0.047 0.000 1.062 76 V HN 1.313 nan 8.190 nan 0.000 0.433 77 T N 3.691 118.235 114.554 -0.017 0.000 2.743 77 T HA 0.603 4.953 4.350 0.000 0.000 0.293 77 T C -0.299 174.417 174.700 0.027 0.000 0.945 77 T CA -0.537 61.561 62.100 -0.003 0.000 1.030 77 T CB 1.207 70.075 68.868 0.000 0.000 0.912 77 T HN 0.601 nan 8.240 nan 0.000 0.483 78 V N 4.999 124.926 119.914 0.021 0.000 2.247 78 V HA 0.292 4.413 4.120 0.000 0.000 0.262 78 V C 0.569 176.698 176.094 0.058 0.000 1.096 78 V CA -0.845 61.473 62.300 0.031 0.000 0.895 78 V CB -0.056 31.714 31.823 -0.089 0.000 1.141 78 V HN 0.925 nan 8.190 nan 0.000 0.478 79 V N 0.186 120.159 119.914 0.098 0.000 2.509 79 V HA 0.598 4.719 4.120 0.000 0.000 0.284 79 V C -0.097 176.118 176.094 0.202 0.000 1.047 79 V CA -0.660 61.705 62.300 0.108 0.000 0.952 79 V CB 1.730 33.602 31.823 0.082 0.000 0.988 79 V HN 0.493 nan 8.190 nan 0.000 0.469 80 D N 2.627 123.172 120.400 0.241 0.000 2.312 80 D HA 0.369 5.010 4.640 0.000 0.000 0.252 80 D C 0.059 176.558 176.300 0.332 0.000 1.150 80 D CA 0.425 54.603 54.000 0.297 0.000 0.870 80 D CB 1.585 42.549 40.800 0.273 0.000 1.153 80 D HN 0.906 nan 8.370 nan 0.000 0.457 81 T N 4.033 118.760 114.554 0.288 0.000 3.250 81 T HA 0.368 4.718 4.350 0.000 0.000 0.391 81 T C -2.728 172.159 174.700 0.312 0.000 1.502 81 T CA -1.885 60.412 62.100 0.328 0.000 1.320 81 T CB 0.534 69.567 68.868 0.274 0.000 1.102 81 T HN 0.145 nan 8.240 nan 0.000 0.610 82 P HA 0.378 nan 4.420 nan 0.000 0.275 82 P C -2.821 174.670 177.300 0.319 0.000 1.228 82 P CA -1.668 61.582 63.100 0.251 0.000 0.786 82 P CB 0.395 32.219 31.700 0.206 0.000 0.927 83 P HA 0.073 nan 4.420 nan 0.000 0.278 83 P C -0.214 177.168 177.300 0.136 0.000 1.238 83 P CA -0.236 63.087 63.100 0.371 0.000 0.794 83 P CB 0.674 32.544 31.700 0.283 0.000 0.955 84 V N 0.680 120.581 119.914 -0.022 0.000 2.785 84 V HA 0.466 4.586 4.120 0.000 0.000 0.300 84 V C -0.003 176.029 176.094 -0.103 0.000 1.062 84 V CA -0.618 61.593 62.300 -0.147 0.000 1.029 84 V CB 1.252 32.897 31.823 -0.297 0.000 1.024 84 V HN 0.243 nan 8.190 nan 0.000 0.477 85 V N 3.471 123.236 119.914 -0.249 0.000 2.483 85 V HA 0.441 4.561 4.120 0.000 0.000 0.295 85 V C 0.164 176.147 176.094 -0.184 0.000 1.035 85 V CA -0.571 61.578 62.300 -0.253 0.000 0.896 85 V CB 1.672 33.241 31.823 -0.424 0.000 0.986 85 V HN 0.810 nan 8.190 nan 0.000 0.447 86 V N 5.121 125.073 119.914 0.065 0.000 2.546 86 V HA 0.185 4.305 4.120 0.000 0.000 0.284 86 V C 1.011 177.262 176.094 0.262 0.000 1.050 86 V CA 0.387 62.782 62.300 0.158 0.000 0.981 86 V CB 1.569 33.506 31.823 0.190 0.000 0.990 86 V HN 0.834 nan 8.190 nan 0.000 0.474 87 V N 1.947 121.975 119.914 0.189 0.000 2.492 87 V HA 0.619 4.739 4.120 0.000 0.000 0.241 87 V C 0.755 176.654 176.094 -0.325 0.000 1.041 87 V CA 1.172 63.484 62.300 0.020 0.000 1.057 87 V CB -0.079 31.655 31.823 -0.147 0.000 0.711 87 V HN 0.990 nan 8.190 nan 0.000 0.468 88 G N -0.782 107.776 108.800 -0.403 0.000 2.702 88 G HA2 0.470 4.430 3.960 0.000 0.000 0.296 88 G HA3 0.470 4.430 3.960 0.000 0.000 0.296 88 G C -1.682 173.043 174.900 -0.293 0.000 1.463 88 G CA 0.100 44.891 45.100 -0.514 0.000 0.890 88 G HN 0.656 nan 8.290 nan 0.000 0.534 89 V N 2.893 122.664 119.914 -0.238 0.000 2.339 89 V HA 0.507 4.627 4.120 0.000 0.000 0.261 89 V C 0.282 176.280 176.094 -0.160 0.000 1.058 89 V CA -0.520 61.708 62.300 -0.120 0.000 0.897 89 V CB 0.569 32.385 31.823 -0.011 0.000 1.052 89 V HN 0.830 nan 8.190 nan 0.000 0.480 90 V N 7.283 127.129 119.914 -0.113 0.000 2.488 90 V HA 0.614 4.734 4.120 0.000 0.000 0.277 90 V C 1.046 177.096 176.094 -0.073 0.000 1.046 90 V CA 0.604 62.822 62.300 -0.136 0.000 0.986 90 V CB 1.222 32.973 31.823 -0.120 0.000 0.989 90 V HN 0.968 nan 8.190 nan 0.000 0.475 91 G N 6.060 114.776 108.800 -0.140 0.000 3.515 91 G HA2 0.238 4.198 3.960 0.000 0.000 0.288 91 G HA3 0.238 4.198 3.960 0.000 0.000 0.288 91 G C -0.440 174.410 174.900 -0.084 0.000 1.012 91 G CA -0.335 44.721 45.100 -0.074 0.000 1.689 91 G HN 0.764 nan 8.290 nan 0.000 0.572 92 Y N 1.332 121.619 120.300 -0.023 0.000 2.569 92 Y HA 0.245 4.795 4.550 0.001 0.000 0.332 92 Y C 1.198 177.098 175.900 0.000 0.000 1.120 92 Y CA 0.124 58.218 58.100 -0.010 0.000 1.416 92 Y CB 0.790 39.249 38.460 -0.002 0.000 1.210 92 Y HN 0.398 nan 8.280 nan 0.000 0.528 93 V N -0.050 119.952 119.914 0.147 0.000 3.344 93 V HA 0.651 4.771 4.120 0.000 0.000 0.301 93 V C -0.397 175.784 176.094 0.144 0.000 1.286 93 V CA -1.097 61.272 62.300 0.115 0.000 1.028 93 V CB 1.868 33.732 31.823 0.069 0.000 1.223 93 V HN 0.413 nan 8.190 nan 0.000 0.478 94 E N 0.690 120.983 120.200 0.155 0.000 2.281 94 E HA 0.695 5.045 4.350 0.000 0.000 0.262 94 E C -0.718 175.970 176.600 0.147 0.000 0.933 94 E CA -0.150 56.362 56.400 0.186 0.000 0.809 94 E CB 2.149 32.008 29.700 0.264 0.000 1.242 94 E HN 1.052 nan 8.360 nan 0.000 0.418 95 T N -3.082 111.527 114.554 0.091 0.000 2.858 95 T HA 0.457 4.807 4.350 0.000 0.000 0.285 95 T C -2.285 172.404 174.700 -0.019 0.000 1.052 95 T CA -1.829 60.227 62.100 -0.074 0.000 1.009 95 T CB 1.404 70.229 68.868 -0.072 0.000 1.241 95 T HN -0.008 nan 8.240 nan 0.000 0.542 96 P HA 0.160 nan 4.420 nan 0.000 0.242 96 P C 1.151 178.477 177.300 0.042 0.000 1.197 96 P CA 0.214 63.331 63.100 0.028 0.000 0.765 96 P CB 0.133 31.803 31.700 -0.051 0.000 0.936 97 R N -0.026 120.486 120.500 0.019 0.000 2.048 97 R HA 0.320 4.660 4.340 0.000 0.000 0.221 97 R C 1.146 177.472 176.300 0.043 0.000 1.174 97 R CA 1.909 58.023 56.100 0.024 0.000 0.971 97 R CB -0.651 29.654 30.300 0.009 0.000 0.863 97 R HN 0.173 nan 8.270 nan 0.000 0.439 98 G N -0.873 107.959 108.800 0.054 0.000 2.565 98 G HA2 0.184 4.144 3.960 0.000 0.000 0.142 98 G HA3 0.184 4.144 3.960 0.000 0.000 0.142 98 G C -1.695 173.255 174.900 0.084 0.000 1.181 98 G CA -0.213 44.925 45.100 0.062 0.000 1.066 98 G HN 0.186 nan 8.290 nan 0.000 0.530 99 L N 2.190 123.464 121.223 0.085 0.000 2.399 99 L HA 0.617 4.957 4.340 0.000 0.000 0.257 99 L C 0.301 177.318 176.870 0.245 0.000 1.236 99 L CA -0.431 54.485 54.840 0.127 0.000 1.144 99 L CB -1.320 40.762 42.059 0.038 0.000 1.379 99 L HN 0.371 nan 8.230 nan 0.000 0.414 100 R N 1.731 122.347 120.500 0.194 0.000 2.621 100 R HA 0.588 4.929 4.340 0.000 0.000 0.292 100 R C 0.112 176.426 176.300 0.024 0.000 0.969 100 R CA -0.681 55.490 56.100 0.117 0.000 0.887 100 R CB 1.887 32.215 30.300 0.046 0.000 1.180 100 R HN 0.416 nan 8.270 nan 0.000 0.450 101 S N 0.906 116.510 115.700 -0.159 0.000 2.232 101 S HA 0.322 4.792 4.470 0.000 0.000 0.240 101 S C 0.380 174.894 174.600 -0.144 0.000 1.224 101 S CA -0.300 57.749 58.200 -0.251 0.000 1.019 101 S CB 0.244 63.126 63.200 -0.530 0.000 1.039 101 S HN 0.578 nan 8.310 nan 0.000 0.439 102 L N -0.901 120.230 121.223 -0.152 0.000 1.589 102 L HA 0.260 4.601 4.340 0.000 0.000 0.161 102 L C -0.282 176.529 176.870 -0.099 0.000 1.300 102 L CA 1.103 55.883 54.840 -0.100 0.000 1.196 102 L CB -0.102 41.915 42.059 -0.069 0.000 2.497 102 L HN 0.879 nan 8.230 nan 0.000 0.492 103 T N -2.886 111.602 114.554 -0.111 0.000 2.792 103 T HA 0.575 4.926 4.350 0.000 0.000 0.303 103 T C -0.403 174.215 174.700 -0.137 0.000 1.310 103 T CA 0.011 62.051 62.100 -0.099 0.000 1.007 103 T CB 1.866 70.700 68.868 -0.057 0.000 1.335 103 T HN 0.151 nan 8.240 nan 0.000 0.504 104 T N -0.010 114.465 114.554 -0.132 0.000 2.948 104 T HA 0.667 5.017 4.350 0.000 0.000 0.285 104 T C -1.047 173.547 174.700 -0.176 0.000 1.019 104 T CA -0.575 61.406 62.100 -0.199 0.000 1.013 104 T CB 0.950 69.637 68.868 -0.302 0.000 1.117 104 T HN 0.682 nan 8.240 nan 0.000 0.533 105 V N 3.026 122.754 119.914 -0.310 0.000 2.349 105 V HA 0.388 4.508 4.120 0.000 0.000 0.284 105 V C -0.608 175.184 176.094 -0.503 0.000 1.014 105 V CA -1.182 60.867 62.300 -0.418 0.000 0.826 105 V CB 0.621 32.017 31.823 -0.711 0.000 1.009 105 V HN 0.848 nan 8.190 nan 0.000 0.431 106 W N 2.551 123.691 121.300 -0.265 0.000 2.093 106 W HA 0.588 5.248 4.660 0.001 0.000 0.352 106 W C 0.733 177.262 176.519 0.016 0.000 1.294 106 W CA 0.292 57.585 57.345 -0.087 0.000 1.290 106 W CB 0.761 30.245 29.460 0.040 0.000 1.149 106 W HN 0.637 nan 8.180 nan 0.000 0.606 107 A N 1.017 124.116 122.820 0.465 0.000 2.293 107 A HA 0.247 4.568 4.320 0.000 0.000 0.302 107 A C 0.954 178.789 177.584 0.419 0.000 1.119 107 A CA -0.337 51.996 52.037 0.494 0.000 0.823 107 A CB 0.925 20.176 19.000 0.418 0.000 1.097 107 A HN 0.814 nan 8.150 nan 0.000 0.491 108 E N 0.161 120.565 120.200 0.339 0.000 2.030 108 E HA -0.056 4.295 4.350 0.000 0.000 0.189 108 E C -0.373 176.299 176.600 0.120 0.000 0.974 108 E CA 0.658 57.187 56.400 0.214 0.000 0.807 108 E CB -0.037 29.819 29.700 0.261 0.000 0.771 108 E HN 0.807 nan 8.360 nan 0.000 0.451 109 H N 0.079 119.236 119.070 0.145 0.000 2.476 109 H HA 0.314 4.871 4.556 0.000 0.000 0.328 109 H C -0.138 175.296 175.328 0.175 0.000 1.073 109 H CA -0.430 55.694 56.048 0.126 0.000 1.229 109 H CB 1.291 31.107 29.762 0.091 0.000 1.432 109 H HN 0.052 nan 8.280 nan 0.000 0.477 110 L N 0.792 122.180 121.223 0.275 0.000 2.985 110 L HA 0.390 4.731 4.340 0.000 0.000 0.201 110 L C 1.122 178.166 176.870 0.290 0.000 1.291 110 L CA -0.674 54.364 54.840 0.330 0.000 1.141 110 L CB 0.226 42.468 42.059 0.306 0.000 2.131 110 L HN 0.637 nan 8.230 nan 0.000 0.538 111 S N -1.788 114.126 115.700 0.357 0.000 2.414 111 S HA 0.110 4.581 4.470 0.000 0.000 0.267 111 S C 0.304 174.979 174.600 0.125 0.000 1.165 111 S CA -0.050 58.289 58.200 0.232 0.000 1.028 111 S CB 1.002 64.353 63.200 0.252 0.000 1.154 111 S HN 0.637 nan 8.310 nan 0.000 0.472 112 D N -0.269 120.175 120.400 0.073 0.000 2.463 112 D HA 0.064 4.705 4.640 0.000 0.000 0.237 112 D C 1.292 177.568 176.300 -0.039 0.000 1.013 112 D CA 0.301 54.301 54.000 -0.000 0.000 0.910 112 D CB 0.029 40.832 40.800 0.004 0.000 1.080 112 D HN 0.650 nan 8.370 nan 0.000 0.498 113 E N 1.013 121.214 120.200 0.002 0.000 2.382 113 E HA -0.044 4.306 4.350 0.000 0.000 0.190 113 E C 1.448 178.009 176.600 -0.064 0.000 1.125 113 E CA 0.240 56.622 56.400 -0.029 0.000 0.929 113 E CB 0.065 29.759 29.700 -0.009 0.000 1.053 113 E HN 0.363 nan 8.360 nan 0.000 0.475 114 V N -2.652 117.218 119.914 -0.074 0.000 3.608 114 V HA 0.074 4.195 4.120 0.000 0.000 0.269 114 V C 1.947 177.951 176.094 -0.149 0.000 1.245 114 V CA 0.122 62.387 62.300 -0.058 0.000 1.138 114 V CB -0.408 31.461 31.823 0.077 0.000 0.841 114 V HN -0.062 nan 8.190 nan 0.000 0.451 115 K N 1.299 121.533 120.400 -0.277 0.000 1.987 115 K HA -0.119 4.202 4.320 0.000 0.000 0.216 115 K C 2.366 178.931 176.600 -0.058 0.000 1.051 115 K CA 2.587 58.699 56.287 -0.291 0.000 0.942 115 K CB -0.222 32.176 32.500 -0.169 0.000 0.722 115 K HN 0.444 nan 8.250 nan 0.000 0.444 116 R N -0.456 120.015 120.500 -0.048 0.000 2.254 116 R HA 0.060 4.401 4.340 0.000 0.000 0.195 116 R C 2.168 178.477 176.300 0.015 0.000 0.957 116 R CA 0.255 56.362 56.100 0.012 0.000 1.024 116 R CB 0.147 30.441 30.300 -0.011 0.000 0.952 116 R HN -0.018 nan 8.270 nan 0.000 0.484 117 R N 0.568 121.012 120.500 -0.093 0.000 2.075 117 R HA 0.066 4.407 4.340 0.000 0.000 0.220 117 R C -0.150 176.076 176.300 -0.124 0.000 1.118 117 R CA 0.873 56.877 56.100 -0.160 0.000 0.986 117 R CB -0.142 29.904 30.300 -0.424 0.000 0.884 117 R HN -0.093 nan 8.270 nan 0.000 0.439 118 F N 1.640 121.586 119.950 -0.006 0.000 2.556 118 F HA 0.238 4.765 4.527 0.001 0.000 0.344 118 F C -0.675 175.073 175.800 -0.087 0.000 1.255 118 F CA 0.549 58.547 58.000 -0.004 0.000 1.091 118 F CB -0.229 38.776 39.000 0.008 0.000 1.325 118 F HN -0.019 nan 8.300 nan 0.000 0.627 119 Y N 0.082 120.542 120.300 0.266 0.000 3.010 119 Y HA 0.233 4.783 4.550 0.000 0.000 0.399 119 Y C -0.858 175.154 175.900 0.188 0.000 1.189 119 Y CA -2.154 56.060 58.100 0.189 0.000 1.175 119 Y CB 0.798 39.336 38.460 0.130 0.000 1.619 119 Y HN 0.113 nan 8.280 nan 0.000 0.459 120 K N 1.526 122.133 120.400 0.346 0.000 2.687 120 K HA 0.406 4.726 4.320 0.000 0.000 0.197 120 K C -1.572 175.165 176.600 0.228 0.000 1.049 120 K CA -0.163 56.325 56.287 0.335 0.000 1.030 120 K CB 0.337 32.972 32.500 0.225 0.000 1.261 120 K HN 0.582 nan 8.250 nan 0.000 0.565 121 N N 3.340 122.115 118.700 0.125 0.000 3.105 121 N HA 0.342 5.082 4.740 0.000 0.000 0.256 121 N C -1.618 173.618 175.510 -0.457 0.000 1.174 121 N CA -0.457 52.465 53.050 -0.214 0.000 1.030 121 N CB 0.383 38.690 38.487 -0.300 0.000 1.305 121 N HN 0.313 nan 8.380 nan 0.000 0.509 122 W N 1.339 122.435 121.300 -0.339 0.000 3.118 122 W HA 0.358 5.018 4.660 0.001 0.000 0.328 122 W C -1.002 175.245 176.519 -0.453 0.000 1.239 122 W CA -0.728 56.382 57.345 -0.391 0.000 1.176 122 W CB 0.695 30.078 29.460 -0.128 0.000 1.433 122 W HN 0.050 nan 8.180 nan 0.000 0.562 123 Y N 1.077 121.539 120.300 0.269 0.000 2.310 123 Y HA 0.253 4.803 4.550 0.000 0.000 0.326 123 Y C 0.936 176.920 175.900 0.140 0.000 1.151 123 Y CA -0.996 57.195 58.100 0.151 0.000 1.195 123 Y CB 1.281 39.805 38.460 0.108 0.000 1.210 123 Y HN 0.459 nan 8.280 nan 0.000 0.483 124 K N 2.070 122.613 120.400 0.237 0.000 3.689 124 K HA -0.201 4.119 4.320 0.000 0.000 0.276 124 K C -1.298 175.366 176.600 0.106 0.000 0.932 124 K CA 0.818 57.192 56.287 0.145 0.000 0.758 124 K CB -1.153 31.422 32.500 0.123 0.000 1.500 124 K HN 0.840 nan 8.250 nan 0.000 0.448 125 S N -0.003 115.751 115.700 0.091 0.000 2.595 125 S HA 0.472 4.942 4.470 0.000 0.000 0.270 125 S C -0.884 173.750 174.600 0.058 0.000 1.145 125 S CA -1.236 57.002 58.200 0.065 0.000 0.825 125 S CB 1.257 64.493 63.200 0.060 0.000 1.107 125 S HN 0.317 nan 8.310 nan 0.000 0.461 126 K N 0.705 121.133 120.400 0.047 0.000 2.138 126 K HA 0.488 4.808 4.320 0.000 0.000 0.251 126 K C -0.316 176.318 176.600 0.056 0.000 1.015 126 K CA -0.503 55.810 56.287 0.043 0.000 0.917 126 K CB 0.488 33.008 32.500 0.034 0.000 1.021 126 K HN 0.511 nan 8.250 nan 0.000 0.485 127 K N 0.521 120.951 120.400 0.050 0.000 3.502 127 K HA 0.120 4.440 4.320 0.000 0.000 0.163 127 K C 0.994 177.647 176.600 0.089 0.000 1.142 127 K CA 0.409 56.735 56.287 0.066 0.000 1.539 127 K CB -0.123 32.401 32.500 0.039 0.000 2.125 127 K HN 0.631 nan 8.250 nan 0.000 0.491 128 K N -2.154 118.295 120.400 0.082 0.000 2.026 128 K HA 0.361 4.681 4.320 0.000 0.000 0.125 128 K C -1.336 175.289 176.600 0.041 0.000 2.119 128 K CA 0.830 57.170 56.287 0.088 0.000 1.133 128 K CB 0.426 33.025 32.500 0.164 0.000 2.262 128 K HN 0.537 nan 8.250 nan 0.000 0.449 129 A N -0.376 122.465 122.820 0.035 0.000 5.758 129 A HA -0.024 4.296 4.320 0.000 0.000 0.387 129 A C -0.359 177.275 177.584 0.084 0.000 1.945 129 A CA 0.276 52.287 52.037 -0.043 0.000 0.586 129 A CB -1.898 16.975 19.000 -0.212 0.000 2.095 129 A HN 0.782 nan 8.150 nan 0.000 0.410 130 F N -0.311 119.686 119.950 0.078 0.000 2.833 130 F HA 0.534 5.062 4.527 0.000 0.000 0.327 130 F C 0.869 176.713 175.800 0.073 0.000 1.184 130 F CA 0.215 58.279 58.000 0.107 0.000 1.328 130 F CB -0.558 38.489 39.000 0.078 0.000 1.440 130 F HN 0.362 nan 8.300 nan 0.000 0.569 131 T N 2.096 116.762 114.554 0.187 0.000 2.992 131 T HA 0.183 4.533 4.350 0.000 0.000 0.299 131 T C 0.580 175.362 174.700 0.136 0.000 1.027 131 T CA -0.424 61.746 62.100 0.116 0.000 1.001 131 T CB 0.243 69.145 68.868 0.057 0.000 1.005 131 T HN 0.463 nan 8.240 nan 0.000 0.599 132 K N 1.805 122.242 120.400 0.061 0.000 2.772 132 K HA 0.427 4.747 4.320 0.000 0.000 0.312 132 K C 0.195 176.746 176.600 -0.083 0.000 0.981 132 K CA -0.813 55.410 56.287 -0.106 0.000 1.289 132 K CB 0.252 32.584 32.500 -0.279 0.000 1.516 132 K HN 0.544 nan 8.250 nan 0.000 0.674 133 Y N 0.116 120.383 120.300 -0.054 0.000 2.295 133 Y HA 0.255 4.806 4.550 0.000 0.000 0.331 133 Y C 0.314 176.158 175.900 -0.093 0.000 1.311 133 Y CA -1.381 56.683 58.100 -0.060 0.000 1.430 133 Y CB 0.111 38.606 38.460 0.058 0.000 1.339 133 Y HN 0.421 nan 8.280 nan 0.000 0.552 134 S N 0.321 116.067 115.700 0.077 0.000 2.564 134 S HA 0.583 5.053 4.470 0.000 0.000 0.278 134 S C 0.394 174.756 174.600 -0.398 0.000 1.333 134 S CA -0.360 57.707 58.200 -0.221 0.000 1.048 134 S CB 1.151 64.189 63.200 -0.271 0.000 0.900 134 S HN 1.114 nan 8.310 nan 0.000 0.505 135 A N 2.478 124.750 122.820 -0.913 0.000 2.901 135 A HA 0.545 4.865 4.320 0.000 0.000 0.212 135 A C 0.717 177.844 177.584 -0.760 0.000 2.026 135 A CA 0.225 51.803 52.037 -0.766 0.000 0.806 135 A CB -0.042 18.494 19.000 -0.773 0.000 1.353 135 A HN 0.673 nan 8.150 nan 0.000 0.496 136 K N -0.076 119.756 120.400 -0.947 0.000 2.834 136 K HA 0.339 4.659 4.320 0.000 0.000 0.259 136 K C -1.924 174.350 176.600 -0.543 0.000 1.158 136 K CA -0.052 55.883 56.287 -0.586 0.000 1.068 136 K CB 0.119 32.433 32.500 -0.310 0.000 1.324 136 K HN 0.577 nan 8.250 nan 0.000 0.552 137 Y N 0.132 120.144 120.300 -0.481 0.000 2.771 137 Y HA 0.541 5.091 4.550 0.000 0.000 0.389 137 Y C 1.160 176.917 175.900 -0.239 0.000 1.289 137 Y CA -1.287 56.511 58.100 -0.503 0.000 1.485 137 Y CB 0.419 38.249 38.460 -1.050 0.000 1.596 137 Y HN 0.424 nan 8.280 nan 0.000 0.721 138 A N 0.762 123.651 122.820 0.114 0.000 2.395 138 A HA 0.250 4.570 4.320 0.000 0.000 0.286 138 A C 0.211 177.916 177.584 0.201 0.000 1.193 138 A CA -0.081 52.046 52.037 0.150 0.000 0.852 138 A CB -0.555 18.528 19.000 0.137 0.000 1.118 138 A HN 0.797 nan 8.150 nan 0.000 0.524 139 Q N 0.939 120.811 119.800 0.120 0.000 2.106 139 Q HA 0.018 4.358 4.340 0.000 0.000 0.230 139 Q C -0.200 175.856 176.000 0.093 0.000 0.720 139 Q CA -0.024 55.834 55.803 0.092 0.000 0.899 139 Q CB 0.123 28.962 28.738 0.167 0.000 1.232 139 Q HN 0.542 nan 8.270 nan 0.000 0.461 140 D N 1.917 122.370 120.400 0.089 0.000 2.091 140 D HA -0.046 4.594 4.640 0.000 0.000 0.199 140 D C 1.829 178.168 176.300 0.064 0.000 0.980 140 D CA 1.867 55.916 54.000 0.083 0.000 0.831 140 D CB -0.009 40.828 40.800 0.061 0.000 0.987 140 D HN 0.427 nan 8.370 nan 0.000 0.460 141 G N 0.516 109.344 108.800 0.046 0.000 2.551 141 G HA2 0.070 4.031 3.960 0.000 0.000 0.216 141 G HA3 0.070 4.031 3.960 0.000 0.000 0.216 141 G C 1.596 176.511 174.900 0.024 0.000 1.137 141 G CA 0.696 45.815 45.100 0.032 0.000 0.798 141 G HN 0.330 nan 8.290 nan 0.000 0.536 142 A N 0.794 123.627 122.820 0.022 0.000 2.016 142 A HA 0.292 4.612 4.320 0.000 0.000 0.217 142 A C 2.536 180.111 177.584 -0.016 0.000 1.162 142 A CA 1.630 53.664 52.037 -0.005 0.000 0.662 142 A CB -0.542 18.450 19.000 -0.013 0.000 0.812 142 A HN 0.391 nan 8.150 nan 0.000 0.450 143 G N -0.316 108.494 108.800 0.017 0.000 2.448 143 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 143 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 143 G C 1.467 176.404 174.900 0.062 0.000 1.135 143 G CA 0.992 46.127 45.100 0.059 0.000 0.784 143 G HN 0.514 nan 8.290 nan 0.000 0.543 144 I N 0.556 121.152 120.570 0.043 0.000 2.703 144 I HA 0.048 4.218 4.170 0.000 0.000 0.259 144 I C 2.625 178.749 176.117 0.013 0.000 1.151 144 I CA 0.999 62.318 61.300 0.031 0.000 1.470 144 I CB 0.016 38.034 38.000 0.030 0.000 1.112 144 I HN 0.401 nan 8.210 nan 0.000 0.437 145 E N 0.070 120.273 120.200 0.004 0.000 2.482 145 E HA -0.101 4.249 4.350 0.000 0.000 0.196 145 E C 1.511 178.103 176.600 -0.014 0.000 1.047 145 E CA -0.026 56.370 56.400 -0.006 0.000 0.869 145 E CB -0.102 29.592 29.700 -0.010 0.000 0.836 145 E HN 0.321 nan 8.360 nan 0.000 0.520 146 R N 0.939 121.430 120.500 -0.015 0.000 2.276 146 R HA 0.042 4.383 4.340 0.000 0.000 0.203 146 R C 1.736 178.024 176.300 -0.021 0.000 1.017 146 R CA 0.472 56.559 56.100 -0.022 0.000 1.010 146 R CB -0.157 30.129 30.300 -0.023 0.000 0.900 146 R HN 0.315 nan 8.270 nan 0.000 0.469 147 E N 0.656 120.846 120.200 -0.018 0.000 2.076 147 E HA -0.040 4.310 4.350 0.000 0.000 0.190 147 E C 1.626 178.215 176.600 -0.019 0.000 0.979 147 E CA 0.596 56.980 56.400 -0.026 0.000 0.807 147 E CB 0.243 29.930 29.700 -0.021 0.000 0.761 147 E HN 0.082 nan 8.360 nan 0.000 0.454 148 L N 0.600 121.816 121.223 -0.011 0.000 2.456 148 L HA -0.026 4.314 4.340 0.000 0.000 0.224 148 L C 2.325 179.194 176.870 -0.002 0.000 1.148 148 L CA 1.071 55.908 54.840 -0.005 0.000 0.825 148 L CB -1.447 40.610 42.059 -0.004 0.000 0.937 148 L HN 0.046 nan 8.230 nan 0.000 0.450 149 A N 0.314 123.130 122.820 -0.006 0.000 1.969 149 A HA -0.179 4.141 4.320 0.000 0.000 0.218 149 A C 2.327 179.917 177.584 0.011 0.000 1.169 149 A CA 1.128 53.165 52.037 0.000 0.000 0.635 149 A CB -0.253 18.741 19.000 -0.009 0.000 0.810 149 A HN 0.303 nan 8.150 nan 0.000 0.445 150 R N -0.334 120.166 120.500 -0.000 0.000 2.246 150 R HA 0.213 4.554 4.340 0.000 0.000 0.199 150 R C 1.359 177.663 176.300 0.007 0.000 0.984 150 R CA 0.433 56.533 56.100 -0.000 0.000 1.015 150 R CB -0.116 30.172 30.300 -0.020 0.000 0.930 150 R HN 0.420 nan 8.270 nan 0.000 0.475 151 I N 0.961 121.537 120.570 0.009 0.000 2.761 151 I HA -0.099 4.071 4.170 0.000 0.000 0.261 151 I C 1.396 177.533 176.117 0.033 0.000 1.198 151 I CA 1.030 62.338 61.300 0.014 0.000 1.482 151 I CB -0.636 37.369 38.000 0.008 0.000 1.100 151 I HN 0.147 nan 8.210 nan 0.000 0.445 152 K N 1.241 121.672 120.400 0.051 0.000 2.103 152 K HA -0.234 4.087 4.320 0.000 0.000 0.207 152 K C 1.165 177.853 176.600 0.146 0.000 1.048 152 K CA 1.150 57.497 56.287 0.099 0.000 0.930 152 K CB 0.020 32.589 32.500 0.116 0.000 0.716 152 K HN 0.037 nan 8.250 nan 0.000 0.444 153 K N -2.245 118.202 120.400 0.078 0.000 3.695 153 K HA -0.212 4.108 4.320 0.000 0.000 0.416 153 K C -0.356 176.221 176.600 -0.039 0.000 0.459 153 K CA 1.689 57.981 56.287 0.008 0.000 1.825 153 K CB -1.608 30.872 32.500 -0.033 0.000 0.891 153 K HN 0.156 nan 8.250 nan 0.000 0.469 154 Y N 0.968 121.268 120.300 0.000 0.000 2.644 154 Y HA 0.390 4.940 4.550 0.000 0.000 0.354 154 Y C 0.448 176.352 175.900 0.007 0.000 1.166 154 Y CA 0.541 58.644 58.100 0.004 0.000 1.591 154 Y CB 0.323 38.785 38.460 0.004 0.000 1.346 154 Y HN 0.267 nan 8.280 nan 0.000 0.497 155 A N 1.863 124.741 122.820 0.096 0.000 2.566 155 A HA 0.731 5.051 4.320 0.000 0.000 0.297 155 A C -0.767 176.848 177.584 0.051 0.000 1.059 155 A CA -0.521 51.559 52.037 0.071 0.000 0.691 155 A CB 1.832 20.857 19.000 0.040 0.000 1.282 155 A HN 0.415 nan 8.150 nan 0.000 0.401 156 S N -0.405 115.334 115.700 0.065 0.000 3.081 156 S HA 0.727 5.197 4.470 0.000 0.000 0.316 156 S C -0.831 173.801 174.600 0.053 0.000 1.089 156 S CA -0.211 58.023 58.200 0.057 0.000 0.897 156 S CB 1.137 64.383 63.200 0.077 0.000 1.358 156 S HN 1.135 nan 8.310 nan 0.000 0.678 157 V N 2.478 122.420 119.914 0.047 0.000 2.455 157 V HA 0.375 4.495 4.120 0.000 0.000 0.273 157 V C -0.192 175.946 176.094 0.074 0.000 1.045 157 V CA -0.361 61.962 62.300 0.039 0.000 0.976 157 V CB 0.889 32.725 31.823 0.021 0.000 0.993 157 V HN 0.554 nan 8.190 nan 0.000 0.475 158 V N 7.186 127.138 119.914 0.064 0.000 2.546 158 V HA 0.483 4.603 4.120 0.000 0.000 0.284 158 V C 0.423 176.559 176.094 0.070 0.000 1.050 158 V CA -0.276 62.075 62.300 0.085 0.000 0.981 158 V CB 1.357 33.203 31.823 0.039 0.000 0.990 158 V HN 0.904 nan 8.190 nan 0.000 0.474 159 R N 2.592 123.158 120.500 0.112 0.000 2.987 159 R HA 0.888 5.228 4.340 0.000 0.000 0.248 159 R C -1.476 174.867 176.300 0.072 0.000 1.264 159 R CA -0.877 55.280 56.100 0.094 0.000 1.026 159 R CB 2.196 32.577 30.300 0.135 0.000 1.286 159 R HN 0.434 nan 8.270 nan 0.000 0.483 160 V N 1.820 121.772 119.914 0.062 0.000 2.697 160 V HA 0.273 4.394 4.120 0.000 0.000 0.300 160 V C -1.585 174.535 176.094 0.045 0.000 1.115 160 V CA -0.866 61.457 62.300 0.038 0.000 0.912 160 V CB 1.921 33.773 31.823 0.048 0.000 1.024 160 V HN 0.462 nan 8.190 nan 0.000 0.431 161 L N 8.265 129.497 121.223 0.015 0.000 2.360 161 L HA 0.657 4.998 4.340 0.000 0.000 0.276 161 L C -0.158 176.763 176.870 0.084 0.000 1.121 161 L CA 0.704 55.569 54.840 0.041 0.000 0.845 161 L CB 1.246 43.296 42.059 -0.015 0.000 1.143 161 L HN 0.760 nan 8.230 nan 0.000 0.452 162 V N 3.226 123.217 119.914 0.128 0.000 3.126 162 V HA 0.749 4.870 4.120 0.000 0.000 0.314 162 V C -0.647 175.596 176.094 0.249 0.000 1.138 162 V CA -0.727 61.660 62.300 0.144 0.000 1.034 162 V CB 2.131 33.964 31.823 0.016 0.000 1.075 162 V HN 0.926 nan 8.190 nan 0.000 0.442 163 H N -0.826 118.306 119.070 0.104 0.000 3.008 163 H HA 0.691 5.247 4.556 0.000 0.000 0.354 163 H C -0.463 174.907 175.328 0.069 0.000 1.252 163 H CA -0.014 56.092 56.048 0.097 0.000 1.117 163 H CB 1.213 31.061 29.762 0.143 0.000 1.857 163 H HN 0.934 nan 8.280 nan 0.000 0.547 164 T N -0.930 113.686 114.554 0.103 0.000 2.847 164 T HA 0.373 4.723 4.350 0.000 0.000 0.279 164 T C 0.115 174.853 174.700 0.064 0.000 0.984 164 T CA -0.960 61.182 62.100 0.071 0.000 0.988 164 T CB 1.161 70.150 68.868 0.202 0.000 1.040 164 T HN 0.728 nan 8.240 nan 0.000 0.528 165 Q N 0.580 120.428 119.800 0.081 0.000 2.331 165 Q HA 0.563 4.903 4.340 0.000 0.000 0.267 165 Q C -0.227 175.849 176.000 0.127 0.000 1.006 165 Q CA -0.885 54.971 55.803 0.089 0.000 0.818 165 Q CB 1.755 30.531 28.738 0.063 0.000 1.276 165 Q HN 0.710 nan 8.270 nan 0.000 0.450 166 I N 1.370 122.000 120.570 0.100 0.000 3.700 166 I HA 0.034 4.204 4.170 0.000 0.000 0.232 166 I C 0.951 177.074 176.117 0.011 0.000 1.033 166 I CA -0.346 61.019 61.300 0.109 0.000 1.525 166 I CB -0.021 38.039 38.000 0.100 0.000 1.411 166 I HN 0.692 nan 8.210 nan 0.000 0.458 167 R N 2.718 123.213 120.500 -0.009 0.000 2.402 167 R HA 0.084 4.424 4.340 0.000 0.000 0.331 167 R C -0.018 176.260 176.300 -0.038 0.000 1.040 167 R CA 0.384 56.457 56.100 -0.044 0.000 0.980 167 R CB 0.663 30.940 30.300 -0.039 0.000 0.967 167 R HN 0.378 nan 8.270 nan 0.000 0.440 168 K N 1.368 121.728 120.400 -0.066 0.000 1.503 168 K HA -0.090 4.230 4.320 0.000 0.000 0.103 168 K C -0.574 175.975 176.600 -0.086 0.000 2.473 168 K CA 1.226 57.487 56.287 -0.043 0.000 1.092 168 K CB -0.633 31.867 32.500 -0.001 0.000 2.753 168 K HN 0.723 nan 8.250 nan 0.000 0.353 169 T N -0.161 114.297 114.554 -0.159 0.000 2.868 169 T HA 0.413 4.763 4.350 0.000 0.000 0.292 169 T C -2.018 172.477 174.700 -0.341 0.000 1.028 169 T CA -1.067 60.853 62.100 -0.299 0.000 1.059 169 T CB 1.222 69.744 68.868 -0.577 0.000 0.991 169 T HN 0.023 nan 8.240 nan 0.000 0.531 170 P HA 0.165 nan 4.420 nan 0.000 0.237 170 P C 0.204 177.321 177.300 -0.304 0.000 1.178 170 P CA -0.137 62.727 63.100 -0.394 0.000 0.766 170 P CB -0.028 31.345 31.700 -0.545 0.000 0.876 171 L N -0.052 120.993 121.223 -0.296 0.000 2.410 171 L HA 0.276 4.617 4.340 0.000 0.000 0.273 171 L C 1.166 177.988 176.870 -0.080 0.000 1.152 171 L CA -0.077 54.680 54.840 -0.139 0.000 0.855 171 L CB 0.210 42.234 42.059 -0.058 0.000 1.129 171 L HN -0.101 nan 8.230 nan 0.000 0.463 172 A N 4.452 127.248 122.820 -0.040 0.000 2.267 172 A HA 0.118 4.438 4.320 0.000 0.000 0.213 172 A C 0.710 178.289 177.584 -0.009 0.000 1.192 172 A CA -0.037 51.980 52.037 -0.032 0.000 0.851 172 A CB -0.436 18.545 19.000 -0.032 0.000 0.881 172 A HN 0.805 nan 8.150 nan 0.000 0.494 173 Q N 0.029 119.839 119.800 0.016 0.000 2.421 173 Q HA 0.331 4.671 4.340 0.000 0.000 0.255 173 Q C -0.893 175.105 176.000 -0.003 0.000 1.013 173 Q CA 0.100 55.914 55.803 0.019 0.000 0.895 173 Q CB 0.368 29.138 28.738 0.052 0.000 1.271 173 Q HN 0.229 nan 8.270 nan 0.000 0.460 174 K N 1.234 121.623 120.400 -0.020 0.000 3.239 174 K HA 0.239 4.559 4.320 0.000 0.000 0.204 174 K C -1.060 175.506 176.600 -0.057 0.000 1.126 174 K CA -0.172 56.095 56.287 -0.034 0.000 0.948 174 K CB 0.834 33.318 32.500 -0.027 0.000 0.818 174 K HN 0.452 nan 8.250 nan 0.000 0.480 175 K N 1.338 121.687 120.400 -0.085 0.000 2.579 175 K HA 0.486 4.806 4.320 0.000 0.000 0.250 175 K C -0.957 175.508 176.600 -0.225 0.000 0.952 175 K CA -0.456 55.764 56.287 -0.113 0.000 0.857 175 K CB 1.483 33.954 32.500 -0.048 0.000 1.123 175 K HN 0.219 nan 8.250 nan 0.000 0.433 176 A N 3.280 125.959 122.820 -0.235 0.000 2.313 176 A HA 0.327 4.647 4.320 0.000 0.000 0.261 176 A C -0.684 176.712 177.584 -0.314 0.000 1.090 176 A CA -0.354 51.526 52.037 -0.260 0.000 0.807 176 A CB 0.231 19.197 19.000 -0.056 0.000 1.055 176 A HN 0.793 nan 8.150 nan 0.000 0.492 177 H N 0.971 120.069 119.070 0.047 0.000 2.488 177 H HA 0.454 5.011 4.556 0.001 0.000 0.322 177 H C -0.925 174.422 175.328 0.031 0.000 1.078 177 H CA -0.493 55.572 56.048 0.028 0.000 1.260 177 H CB 0.970 30.744 29.762 0.020 0.000 1.425 177 H HN 0.320 nan 8.280 nan 0.000 0.471 178 L N 1.943 123.239 121.223 0.120 0.000 2.375 178 L HA 0.683 5.023 4.340 0.000 0.000 0.268 178 L C 0.335 177.266 176.870 0.103 0.000 1.058 178 L CA -0.387 54.520 54.840 0.111 0.000 0.803 178 L CB 1.362 43.473 42.059 0.088 0.000 1.212 178 L HN 0.903 nan 8.230 nan 0.000 0.451 179 A N 1.189 124.075 122.820 0.110 0.000 2.569 179 A HA 0.540 4.860 4.320 0.000 0.000 0.292 179 A C -1.218 176.428 177.584 0.103 0.000 1.032 179 A CA -0.638 51.453 52.037 0.090 0.000 0.669 179 A CB 0.760 19.804 19.000 0.074 0.000 1.290 179 A HN 0.595 nan 8.150 nan 0.000 0.422 180 E N 0.200 120.462 120.200 0.104 0.000 2.283 180 E HA 0.728 5.079 4.350 0.000 0.000 0.271 180 E C -0.970 175.730 176.600 0.167 0.000 1.031 180 E CA -0.489 55.980 56.400 0.116 0.000 0.868 180 E CB 1.223 30.988 29.700 0.108 0.000 1.094 180 E HN 0.696 nan 8.360 nan 0.000 0.401 181 I N 2.504 123.157 120.570 0.139 0.000 2.656 181 I HA 0.199 4.370 4.170 0.000 0.000 0.292 181 I C -1.089 175.053 176.117 0.041 0.000 1.144 181 I CA -0.642 60.720 61.300 0.104 0.000 1.038 181 I CB 1.711 39.708 38.000 -0.005 0.000 1.244 181 I HN 0.618 nan 8.210 nan 0.000 0.420 182 Q N 6.242 126.001 119.800 -0.068 0.000 2.293 182 Q HA 0.429 4.769 4.340 0.000 0.000 0.251 182 Q C -1.601 174.320 176.000 -0.133 0.000 0.930 182 Q CA -0.534 55.230 55.803 -0.064 0.000 0.893 182 Q CB 1.317 30.011 28.738 -0.074 0.000 1.215 182 Q HN 0.644 nan 8.270 nan 0.000 0.425 183 L N 3.898 125.079 121.223 -0.069 0.000 2.292 183 L HA 0.371 4.712 4.340 0.000 0.000 0.284 183 L C -0.128 176.696 176.870 -0.078 0.000 1.065 183 L CA -0.533 54.255 54.840 -0.086 0.000 0.806 183 L CB 1.071 43.085 42.059 -0.076 0.000 1.175 183 L HN 0.645 nan 8.230 nan 0.000 0.431 184 N N 1.026 119.674 118.700 -0.087 0.000 2.525 184 N HA 0.864 5.604 4.740 0.000 0.000 0.288 184 N C 0.004 175.498 175.510 -0.026 0.000 1.242 184 N CA -0.272 52.742 53.050 -0.060 0.000 0.905 184 N CB 2.118 40.556 38.487 -0.082 0.000 1.258 184 N HN 0.729 nan 8.380 nan 0.000 0.551 185 G N -1.642 107.159 108.800 0.001 0.000 2.360 185 G HA2 0.315 4.276 3.960 0.000 0.000 0.276 185 G HA3 0.315 4.276 3.960 0.000 0.000 0.276 185 G C 0.349 175.278 174.900 0.049 0.000 1.256 185 G CA 0.022 45.150 45.100 0.047 0.000 0.890 185 G HN 0.568 nan 8.290 nan 0.000 0.486 186 G N -0.145 108.707 108.800 0.086 0.000 2.456 186 G HA2 0.390 4.351 3.960 0.000 0.000 0.213 186 G HA3 0.390 4.351 3.960 0.000 0.000 0.213 186 G C 1.087 176.014 174.900 0.046 0.000 1.215 186 G CA 2.402 47.545 45.100 0.072 0.000 0.805 186 G HN 1.835 nan 8.290 nan 0.000 0.537 187 S N -1.389 114.336 115.700 0.041 0.000 2.851 187 S HA 0.532 5.002 4.470 0.000 0.000 0.317 187 S C 1.121 175.721 174.600 0.000 0.000 1.144 187 S CA -0.666 57.544 58.200 0.016 0.000 0.862 187 S CB 1.041 64.247 63.200 0.010 0.000 1.259 187 S HN -0.093 nan 8.310 nan 0.000 0.564 188 I N 1.389 121.953 120.570 -0.010 0.000 2.315 188 I HA -0.085 4.085 4.170 0.000 0.000 0.248 188 I C 2.463 178.556 176.117 -0.041 0.000 1.117 188 I CA 1.249 62.538 61.300 -0.017 0.000 1.404 188 I CB -1.937 36.057 38.000 -0.011 0.000 1.071 188 I HN 0.651 nan 8.210 nan 0.000 0.419 189 S N 0.540 116.207 115.700 -0.056 0.000 2.368 189 S HA -0.151 4.319 4.470 0.000 0.000 0.224 189 S C 1.825 176.314 174.600 -0.185 0.000 1.029 189 S CA 1.109 59.247 58.200 -0.103 0.000 0.988 189 S CB -0.166 62.977 63.200 -0.096 0.000 0.838 189 S HN 0.517 nan 8.310 nan 0.000 0.462 190 E N 1.268 121.378 120.200 -0.149 0.000 2.107 190 E HA -0.130 4.221 4.350 0.000 0.000 0.191 190 E C 1.901 178.404 176.600 -0.161 0.000 0.982 190 E CA 0.887 57.152 56.400 -0.226 0.000 0.809 190 E CB -0.128 29.631 29.700 0.098 0.000 0.756 190 E HN 0.615 nan 8.360 nan 0.000 0.459 191 K N 0.506 120.874 120.400 -0.053 0.000 2.525 191 K HA 0.032 4.353 4.320 0.000 0.000 0.192 191 K C 1.574 178.139 176.600 -0.060 0.000 1.029 191 K CA 0.492 56.761 56.287 -0.031 0.000 1.029 191 K CB 0.387 32.876 32.500 -0.019 0.000 0.814 191 K HN -0.066 nan 8.250 nan 0.000 0.503 192 V N 1.462 121.315 119.914 -0.103 0.000 2.521 192 V HA -0.125 3.995 4.120 0.000 0.000 0.239 192 V C 1.746 177.767 176.094 -0.121 0.000 1.053 192 V CA 1.207 63.457 62.300 -0.083 0.000 1.073 192 V CB -0.074 31.701 31.823 -0.079 0.000 0.746 192 V HN 0.289 nan 8.190 nan 0.000 0.476 193 D N -0.248 119.966 120.400 -0.310 0.000 2.084 193 D HA -0.200 4.440 4.640 0.000 0.000 0.194 193 D C 1.952 178.075 176.300 -0.296 0.000 0.990 193 D CA 1.789 55.512 54.000 -0.461 0.000 0.826 193 D CB -0.175 40.032 40.800 -0.988 0.000 0.971 193 D HN 0.626 nan 8.370 nan 0.000 0.453 194 W N 1.153 122.485 121.300 0.053 0.000 2.770 194 W HA 0.215 4.875 4.660 0.000 0.000 0.256 194 W C 2.235 178.841 176.519 0.146 0.000 1.291 194 W CA 0.037 57.433 57.345 0.086 0.000 1.396 194 W CB 0.045 29.548 29.460 0.072 0.000 1.114 194 W HN -0.093 nan 8.180 nan 0.000 0.637 195 A N 0.751 123.678 122.820 0.179 0.000 2.206 195 A HA 0.004 4.324 4.320 0.000 0.000 0.211 195 A C 1.877 179.632 177.584 0.286 0.000 1.158 195 A CA 0.483 52.588 52.037 0.113 0.000 0.761 195 A CB -0.427 18.571 19.000 -0.003 0.000 0.801 195 A HN 0.271 nan 8.150 nan 0.000 0.473 196 R N -0.369 120.287 120.500 0.261 0.000 2.115 196 R HA -0.076 4.264 4.340 0.000 0.000 0.226 196 R C 1.188 177.460 176.300 -0.045 0.000 1.100 196 R CA 1.374 57.649 56.100 0.291 0.000 0.980 196 R CB -0.071 30.366 30.300 0.229 0.000 0.875 196 R HN 0.439 nan 8.270 nan 0.000 0.445 197 E N -0.998 119.253 120.200 0.084 0.000 2.481 197 E HA -0.048 4.302 4.350 0.000 0.000 0.195 197 E C 1.012 177.596 176.600 -0.027 0.000 1.047 197 E CA 0.645 57.036 56.400 -0.014 0.000 0.867 197 E CB 0.140 29.888 29.700 0.080 0.000 0.858 197 E HN 0.379 nan 8.360 nan 0.000 0.513 198 H N -1.276 117.791 119.070 -0.005 0.000 2.465 198 H HA 0.036 4.593 4.556 0.000 0.000 0.289 198 H C 1.297 176.663 175.328 0.064 0.000 1.022 198 H CA 1.033 57.112 56.048 0.051 0.000 1.340 198 H CB -0.146 29.686 29.762 0.116 0.000 1.437 198 H HN 0.318 nan 8.280 nan 0.000 0.539 199 F N 0.521 120.580 119.950 0.183 0.000 2.748 199 F HA 0.097 4.624 4.527 0.000 0.000 0.299 199 F C 1.600 177.474 175.800 0.122 0.000 1.154 199 F CA 0.157 58.236 58.000 0.132 0.000 1.446 199 F CB -0.109 38.951 39.000 0.101 0.000 1.112 199 F HN -0.081 nan 8.300 nan 0.000 0.584 200 E N 1.523 121.603 120.200 -0.199 0.000 2.068 200 E HA -0.284 4.066 4.350 0.000 0.000 0.207 200 E C 1.588 178.229 176.600 0.069 0.000 1.032 200 E CA 2.311 58.640 56.400 -0.118 0.000 0.839 200 E CB -0.215 29.397 29.700 -0.146 0.000 0.758 200 E HN 0.689 nan 8.360 nan 0.000 0.457 201 K N -1.891 118.553 120.400 0.074 0.000 2.997 201 K HA 0.036 4.356 4.320 0.000 0.000 0.259 201 K C 0.229 176.887 176.600 0.096 0.000 2.334 201 K CA 0.388 56.747 56.287 0.120 0.000 1.377 201 K CB 0.635 33.195 32.500 0.099 0.000 2.602 201 K HN 0.007 nan 8.250 nan 0.000 0.425 202 T N 1.581 116.168 114.554 0.055 0.000 2.929 202 T HA 0.533 4.883 4.350 0.000 0.000 0.284 202 T C -0.037 174.693 174.700 0.049 0.000 1.014 202 T CA -0.417 61.714 62.100 0.052 0.000 1.051 202 T CB 1.183 70.078 68.868 0.045 0.000 1.028 202 T HN 0.220 nan 8.240 nan 0.000 0.485 203 V N 1.474 121.448 119.914 0.101 0.000 3.503 203 V HA 0.989 5.109 4.120 0.000 0.000 0.294 203 V C 0.296 176.457 176.094 0.111 0.000 1.102 203 V CA -0.904 61.466 62.300 0.117 0.000 0.979 203 V CB 0.537 32.531 31.823 0.285 0.000 1.240 203 V HN 1.071 nan 8.190 nan 0.000 0.444 204 A N -0.552 122.316 122.820 0.081 0.000 2.306 204 A HA 0.711 5.031 4.320 0.000 0.000 0.330 204 A C 0.648 178.206 177.584 -0.044 0.000 1.146 204 A CA -0.140 51.906 52.037 0.015 0.000 0.827 204 A CB 1.549 20.516 19.000 -0.055 0.000 1.178 204 A HN 1.063 nan 8.150 nan 0.000 0.490 205 V N 0.703 120.473 119.914 -0.240 0.000 2.535 205 V HA -0.064 4.056 4.120 0.000 0.000 0.246 205 V C 1.220 177.074 176.094 -0.399 0.000 1.045 205 V CA 1.797 63.690 62.300 -0.678 0.000 1.058 205 V CB -0.593 30.965 31.823 -0.441 0.000 0.689 205 V HN 0.841 nan 8.190 nan 0.000 0.461 206 D N 0.664 120.949 120.400 -0.192 0.000 2.349 206 D HA -0.039 4.601 4.640 0.000 0.000 0.224 206 D C 2.184 178.431 176.300 -0.088 0.000 1.029 206 D CA 1.163 55.098 54.000 -0.109 0.000 0.879 206 D CB 0.225 40.974 40.800 -0.086 0.000 0.906 206 D HN 0.608 nan 8.370 nan 0.000 0.528 207 S N 0.071 115.716 115.700 -0.091 0.000 2.377 207 S HA -0.095 4.375 4.470 0.000 0.000 0.223 207 S C 2.085 176.628 174.600 -0.095 0.000 1.030 207 S CA 0.482 58.659 58.200 -0.038 0.000 0.970 207 S CB -0.492 62.761 63.200 0.087 0.000 0.830 207 S HN 0.164 nan 8.310 nan 0.000 0.473 208 V N 0.308 120.103 119.914 -0.198 0.000 2.273 208 V HA 0.264 4.384 4.120 0.000 0.000 0.242 208 V C 0.035 175.857 176.094 -0.453 0.000 1.035 208 V CA 0.810 62.882 62.300 -0.381 0.000 1.013 208 V CB -0.491 31.006 31.823 -0.543 0.000 0.652 208 V HN 0.433 nan 8.190 nan 0.000 0.452 209 F N 2.079 121.962 119.950 -0.112 0.000 2.390 209 F HA 0.465 4.992 4.527 0.000 0.000 0.361 209 F C 0.338 176.083 175.800 -0.091 0.000 1.124 209 F CA -0.658 57.286 58.000 -0.093 0.000 1.149 209 F CB 0.383 39.317 39.000 -0.110 0.000 1.160 209 F HN 0.248 nan 8.300 nan 0.000 0.501 210 E N 2.915 123.173 120.200 0.097 0.000 2.313 210 E HA 0.132 4.482 4.350 0.000 0.000 0.272 210 E C -0.514 176.121 176.600 0.059 0.000 1.038 210 E CA -0.697 55.728 56.400 0.043 0.000 0.863 210 E CB 0.929 30.637 29.700 0.013 0.000 1.060 210 E HN 0.618 nan 8.360 nan 0.000 0.402 211 Q N 2.794 122.601 119.800 0.011 0.000 2.297 211 Q HA 0.044 4.384 4.340 0.000 0.000 0.267 211 Q C -0.965 175.035 176.000 -0.000 0.000 1.006 211 Q CA 0.408 56.205 55.803 -0.010 0.000 0.896 211 Q CB 0.102 28.808 28.738 -0.052 0.000 1.186 211 Q HN 0.740 nan 8.270 nan 0.000 0.392 212 N N 2.261 120.966 118.700 0.009 0.000 2.862 212 N HA -0.161 4.579 4.740 0.000 0.000 0.246 212 N C -1.064 174.464 175.510 0.029 0.000 1.101 212 N CA 0.735 53.797 53.050 0.019 0.000 0.679 212 N CB -0.568 37.926 38.487 0.012 0.000 0.986 212 N HN 0.678 nan 8.380 nan 0.000 0.557 213 E N -0.027 120.203 120.200 0.049 0.000 3.597 213 E HA 0.568 4.919 4.350 0.000 0.000 0.372 213 E C 0.024 176.653 176.600 0.048 0.000 0.630 213 E CA -0.393 56.038 56.400 0.051 0.000 2.363 213 E CB 0.556 30.305 29.700 0.082 0.000 2.062 213 E HN 0.107 nan 8.360 nan 0.000 0.569 214 M N 0.669 120.303 119.600 0.057 0.000 2.658 214 M HA 0.451 4.931 4.480 0.000 0.000 0.295 214 M C -1.297 175.072 176.300 0.114 0.000 1.248 214 M CA -0.689 54.645 55.300 0.057 0.000 0.843 214 M CB 2.913 35.516 32.600 0.006 0.000 1.749 214 M HN 0.290 nan 8.290 nan 0.000 0.464 215 I N 1.559 122.195 120.570 0.109 0.000 2.548 215 I HA 0.371 4.542 4.170 0.000 0.000 0.287 215 I C -1.818 174.352 176.117 0.087 0.000 1.103 215 I CA -0.419 60.976 61.300 0.160 0.000 1.049 215 I CB 1.618 39.656 38.000 0.064 0.000 1.232 215 I HN 0.626 nan 8.210 nan 0.000 0.429 216 D N 7.283 127.734 120.400 0.084 0.000 2.264 216 D HA 0.389 5.029 4.640 0.000 0.000 0.250 216 D C 0.264 176.564 176.300 -0.000 0.000 1.113 216 D CA -0.036 53.964 54.000 0.000 0.000 0.871 216 D CB 1.962 42.777 40.800 0.023 0.000 1.167 216 D HN 0.585 nan 8.370 nan 0.000 0.447 217 A N 3.733 126.485 122.820 -0.113 0.000 3.000 217 A HA 0.297 4.617 4.320 0.000 0.000 0.315 217 A C 0.202 177.770 177.584 -0.026 0.000 1.434 217 A CA -0.582 51.425 52.037 -0.050 0.000 1.108 217 A CB -0.438 18.531 19.000 -0.052 0.000 1.171 217 A HN 0.629 nan 8.150 nan 0.000 0.524 218 I N 1.685 122.268 120.570 0.022 0.000 2.396 218 I HA 0.669 4.840 4.170 0.000 0.000 0.292 218 I C 0.178 176.317 176.117 0.036 0.000 0.999 218 I CA 0.045 61.365 61.300 0.032 0.000 1.310 218 I CB 1.452 39.484 38.000 0.054 0.000 1.404 218 I HN 0.610 nan 8.210 nan 0.000 0.496 219 A N 5.766 128.601 122.820 0.025 0.000 2.588 219 A HA 0.617 4.938 4.320 0.000 0.000 0.309 219 A C -1.678 175.918 177.584 0.021 0.000 1.173 219 A CA -0.504 51.544 52.037 0.018 0.000 0.631 219 A CB 0.923 19.928 19.000 0.009 0.000 1.364 219 A HN 0.354 nan 8.150 nan 0.000 0.526 220 V N 1.857 121.787 119.914 0.026 0.000 2.370 220 V HA 0.509 4.629 4.120 0.000 0.000 0.279 220 V C 0.416 176.546 176.094 0.061 0.000 1.029 220 V CA -0.132 62.209 62.300 0.068 0.000 0.870 220 V CB 0.886 32.770 31.823 0.102 0.000 0.984 220 V HN 0.942 nan 8.190 nan 0.000 0.451 221 T N 3.889 118.484 114.554 0.069 0.000 2.810 221 T HA 0.273 4.624 4.350 0.000 0.000 0.277 221 T C 0.126 174.801 174.700 -0.042 0.000 0.973 221 T CA -0.620 61.486 62.100 0.009 0.000 0.949 221 T CB 0.876 69.737 68.868 -0.012 0.000 1.075 221 T HN 0.560 nan 8.240 nan 0.000 0.537 222 K N 0.398 120.684 120.400 -0.189 0.000 2.154 222 K HA 0.381 4.701 4.320 0.000 0.000 0.264 222 K C 0.142 176.434 176.600 -0.514 0.000 1.008 222 K CA -0.412 55.635 56.287 -0.401 0.000 0.937 222 K CB 0.790 33.020 32.500 -0.450 0.000 1.002 222 K HN 0.801 nan 8.250 nan 0.000 0.469 223 G N 2.892 111.368 108.800 -0.539 0.000 2.350 223 G HA2 0.195 4.156 3.960 0.000 0.000 0.306 223 G HA3 0.195 4.156 3.960 0.000 0.000 0.306 223 G C 0.083 174.805 174.900 -0.296 0.000 1.094 223 G CA -0.298 44.619 45.100 -0.304 0.000 0.953 223 G HN 0.753 nan 8.290 nan 0.000 0.420 224 H N 1.886 120.928 119.070 -0.047 0.000 2.294 224 H HA 0.298 4.855 4.556 0.001 0.000 0.306 224 H C 1.770 177.076 175.328 -0.037 0.000 1.065 224 H CA 1.705 57.717 56.048 -0.061 0.000 1.343 224 H CB 0.418 30.134 29.762 -0.077 0.000 1.396 224 H HN 0.732 nan 8.280 nan 0.000 0.506 225 G N -1.611 107.269 108.800 0.132 0.000 2.578 225 G HA2 0.170 4.131 3.960 0.000 0.000 0.302 225 G HA3 0.170 4.131 3.960 0.000 0.000 0.302 225 G C -1.252 173.771 174.900 0.204 0.000 1.243 225 G CA -0.677 44.504 45.100 0.135 0.000 0.843 225 G HN 0.160 nan 8.290 nan 0.000 0.486 226 F N 2.264 122.254 119.950 0.068 0.000 2.798 226 F HA 0.354 4.881 4.527 0.000 0.000 0.291 226 F C 0.825 176.681 175.800 0.093 0.000 1.174 226 F CA -0.538 57.511 58.000 0.082 0.000 1.392 226 F CB -0.037 39.005 39.000 0.069 0.000 0.966 226 F HN 0.151 nan 8.300 nan 0.000 0.509 227 E N 1.141 121.424 120.200 0.139 0.000 3.231 227 E HA -0.147 4.203 4.350 0.000 0.000 0.271 227 E C 0.795 177.479 176.600 0.140 0.000 0.877 227 E CA 0.815 57.295 56.400 0.133 0.000 0.973 227 E CB 0.085 29.872 29.700 0.145 0.000 0.922 227 E HN 0.499 nan 8.360 nan 0.000 0.532 228 G N 1.461 110.363 108.800 0.170 0.000 2.553 228 G HA2 0.119 4.080 3.960 0.000 0.000 0.278 228 G HA3 0.119 4.080 3.960 0.000 0.000 0.278 228 G C 1.001 176.025 174.900 0.206 0.000 1.349 228 G CA -0.099 45.109 45.100 0.179 0.000 1.037 228 G HN 0.427 nan 8.290 nan 0.000 0.508 229 V N 0.060 120.100 119.914 0.211 0.000 2.626 229 V HA -0.148 3.972 4.120 0.000 0.000 0.252 229 V C 3.108 179.336 176.094 0.223 0.000 1.067 229 V CA 3.119 65.580 62.300 0.269 0.000 1.081 229 V CB -0.908 31.007 31.823 0.152 0.000 0.686 229 V HN 0.977 nan 8.190 nan 0.000 0.468 230 T N -2.107 112.538 114.554 0.153 0.000 2.674 230 T HA -0.302 4.048 4.350 0.000 0.000 0.265 230 T C 1.866 176.640 174.700 0.123 0.000 1.039 230 T CA 2.158 64.329 62.100 0.118 0.000 1.150 230 T CB -0.677 68.251 68.868 0.099 0.000 0.864 230 T HN 0.710 nan 8.240 nan 0.000 0.427 231 H N 0.588 119.694 119.070 0.060 0.000 2.431 231 H HA 0.373 4.930 4.556 0.000 0.000 0.295 231 H C 2.594 177.913 175.328 -0.015 0.000 1.038 231 H CA 0.701 56.757 56.048 0.013 0.000 1.360 231 H CB 0.017 29.773 29.762 -0.011 0.000 1.433 231 H HN 0.247 nan 8.280 nan 0.000 0.536 232 R N -1.068 119.446 120.500 0.024 0.000 2.073 232 R HA -0.070 4.271 4.340 0.000 0.000 0.229 232 R C 0.851 176.982 176.300 -0.282 0.000 1.120 232 R CA 1.531 57.556 56.100 -0.124 0.000 0.967 232 R CB 0.018 30.280 30.300 -0.063 0.000 0.862 232 R HN 0.315 nan 8.270 nan 0.000 0.436 233 W N -1.418 119.874 121.300 -0.013 0.000 3.549 233 W HA 0.366 5.027 4.660 0.001 0.000 0.260 233 W C 0.817 177.339 176.519 0.005 0.000 1.572 233 W CA 0.899 58.256 57.345 0.020 0.000 2.140 233 W CB -0.083 29.404 29.460 0.046 0.000 1.431 233 W HN 0.117 nan 8.180 nan 0.000 0.525 234 G N -0.136 108.837 108.800 0.288 0.000 4.300 234 G HA2 0.141 4.101 3.960 0.000 0.000 0.230 234 G HA3 0.141 4.101 3.960 0.000 0.000 0.230 234 G C -0.814 174.098 174.900 0.020 0.000 3.208 234 G CA -0.460 44.729 45.100 0.148 0.000 0.792 234 G HN 0.026 nan 8.290 nan 0.000 0.307 235 T N 0.433 114.986 114.554 -0.002 0.000 2.847 235 T HA 0.575 4.926 4.350 0.000 0.000 0.279 235 T C 0.938 175.601 174.700 -0.063 0.000 0.984 235 T CA -0.254 61.779 62.100 -0.111 0.000 0.988 235 T CB 0.907 69.730 68.868 -0.074 0.000 1.040 235 T HN 0.133 nan 8.240 nan 0.000 0.528 236 K N 1.519 121.872 120.400 -0.079 0.000 2.842 236 K HA 0.517 4.837 4.320 0.000 0.000 0.310 236 K C -0.308 176.285 176.600 -0.011 0.000 0.992 236 K CA -0.544 55.721 56.287 -0.037 0.000 1.207 236 K CB 0.033 32.507 32.500 -0.043 0.000 1.478 236 K HN 0.437 nan 8.250 nan 0.000 0.601 237 K N -0.014 120.383 120.400 -0.005 0.000 2.313 237 K HA 0.517 4.837 4.320 0.000 0.000 0.235 237 K C -0.301 176.295 176.600 -0.007 0.000 1.035 237 K CA -0.603 55.684 56.287 -0.000 0.000 0.868 237 K CB 0.664 33.167 32.500 0.005 0.000 1.232 237 K HN 0.214 nan 8.250 nan 0.000 0.459 238 L N 2.675 123.894 121.223 -0.007 0.000 2.334 238 L HA 0.349 4.690 4.340 0.000 0.000 0.277 238 L C -1.439 175.423 176.870 -0.013 0.000 1.075 238 L CA -1.722 53.112 54.840 -0.011 0.000 0.804 238 L CB 1.116 43.167 42.059 -0.012 0.000 1.174 238 L HN 0.535 nan 8.230 nan 0.000 0.438 239 P HA -0.032 nan 4.420 nan 0.000 0.241 239 P C 0.798 178.085 177.300 -0.022 0.000 1.191 239 P CA 0.508 63.600 63.100 -0.013 0.000 0.771 239 P CB 0.132 31.827 31.700 -0.008 0.000 0.929 240 R N 1.976 122.456 120.500 -0.034 0.000 2.093 240 R HA -0.027 4.313 4.340 0.000 0.000 0.224 240 R C 1.161 177.422 176.300 -0.065 0.000 1.101 240 R CA 0.832 56.898 56.100 -0.057 0.000 0.979 240 R CB -1.411 28.840 30.300 -0.081 0.000 0.877 240 R HN 0.239 nan 8.270 nan 0.000 0.441 241 K N 0.961 121.330 120.400 -0.052 0.000 3.071 241 K HA -0.206 4.115 4.320 0.000 0.000 0.262 241 K C -0.592 175.980 176.600 -0.046 0.000 0.977 241 K CA 1.433 57.699 56.287 -0.036 0.000 0.721 241 K CB -2.194 30.296 32.500 -0.017 0.000 1.293 241 K HN 0.324 nan 8.250 nan 0.000 0.475 242 T N -1.641 112.855 114.554 -0.098 0.000 2.883 242 T HA 0.514 4.865 4.350 0.000 0.000 0.284 242 T C 0.333 175.002 174.700 -0.052 0.000 1.041 242 T CA 0.476 62.507 62.100 -0.116 0.000 1.007 242 T CB 0.862 69.577 68.868 -0.255 0.000 1.220 242 T HN 0.637 nan 8.240 nan 0.000 0.552 243 H N -0.375 118.701 119.070 0.009 0.000 1.452 243 H HA -0.184 4.372 4.556 0.000 0.000 0.090 243 H C 1.240 176.574 175.328 0.010 0.000 0.627 243 H CA 0.611 56.664 56.048 0.009 0.000 1.901 243 H CB -0.823 28.944 29.762 0.009 0.000 2.257 243 H HN 0.389 nan 8.280 nan 0.000 0.961 244 R N 1.040 121.644 120.500 0.173 0.000 2.167 244 R HA 0.139 4.479 4.340 0.000 0.000 0.201 244 R C 1.440 177.780 176.300 0.067 0.000 1.024 244 R CA 1.019 57.172 56.100 0.088 0.000 1.053 244 R CB 0.064 30.401 30.300 0.063 0.000 0.987 244 R HN 0.517 nan 8.270 nan 0.000 0.493 245 G N 1.551 110.391 108.800 0.066 0.000 3.161 245 G HA2 0.397 4.358 3.960 0.000 0.000 0.293 245 G HA3 0.397 4.358 3.960 0.000 0.000 0.293 245 G C 0.365 175.281 174.900 0.027 0.000 0.893 245 G CA -0.219 44.905 45.100 0.041 0.000 1.756 245 G HN -0.036 nan 8.290 nan 0.000 0.549 246 L N 0.577 121.818 121.223 0.029 0.000 2.416 246 L HA 0.339 4.679 4.340 0.000 0.000 0.188 246 L C 2.337 179.221 176.870 0.024 0.000 1.145 246 L CA 0.971 55.824 54.840 0.021 0.000 0.826 246 L CB -0.118 41.955 42.059 0.024 0.000 1.064 246 L HN 0.227 nan 8.230 nan 0.000 0.490 247 R N -0.200 120.320 120.500 0.034 0.000 2.515 247 R HA 0.160 4.500 4.340 0.000 0.000 0.294 247 R C -0.046 176.282 176.300 0.046 0.000 1.021 247 R CA -0.213 55.912 56.100 0.042 0.000 1.081 247 R CB 0.257 30.589 30.300 0.053 0.000 1.263 247 R HN 0.092 nan 8.270 nan 0.000 0.557 248 K N 0.411 120.833 120.400 0.036 0.000 2.627 248 K HA 0.417 4.737 4.320 0.000 0.000 0.269 248 K C 0.096 176.707 176.600 0.018 0.000 1.029 248 K CA -0.558 55.749 56.287 0.033 0.000 1.026 248 K CB 0.680 33.197 32.500 0.030 0.000 1.350 248 K HN -0.136 nan 8.250 nan 0.000 0.506 249 V N -1.344 118.573 119.914 0.004 0.000 3.165 249 V HA 0.592 4.712 4.120 0.000 0.000 0.309 249 V C -0.386 175.698 176.094 -0.018 0.000 1.267 249 V CA -0.162 62.127 62.300 -0.019 0.000 1.067 249 V CB 1.992 33.788 31.823 -0.046 0.000 1.082 249 V HN 0.876 nan 8.190 nan 0.000 0.451 250 A N 0.508 123.312 122.820 -0.027 0.000 3.802 250 A HA 0.389 4.710 4.320 0.000 0.000 0.184 250 A C 0.895 178.461 177.584 -0.030 0.000 1.893 250 A CA 0.695 52.723 52.037 -0.015 0.000 1.357 250 A CB -0.724 18.276 19.000 0.000 0.000 1.178 250 A HN 0.997 nan 8.150 nan 0.000 0.371 251 C N 0.434 119.718 119.300 -0.027 0.000 2.653 251 C HA 0.389 4.849 4.460 0.000 0.000 0.421 251 C C 1.413 176.365 174.990 -0.065 0.000 1.334 251 C CA -0.202 58.800 59.018 -0.027 0.000 1.885 251 C CB -1.052 26.690 27.740 0.003 0.000 2.645 251 C HN 0.473 nan 8.230 nan 0.000 0.601 252 I N 3.639 124.176 120.570 -0.056 0.000 3.673 252 I HA 0.236 4.406 4.170 0.000 0.000 0.281 252 I C 1.610 177.696 176.117 -0.051 0.000 1.182 252 I CA 1.095 62.352 61.300 -0.072 0.000 1.391 252 I CB -1.554 36.411 38.000 -0.058 0.000 1.383 252 I HN 0.801 nan 8.210 nan 0.000 0.456 253 G N 0.363 109.144 108.800 -0.032 0.000 3.392 253 G HA2 0.723 4.684 3.960 0.000 0.000 0.188 253 G HA3 0.723 4.684 3.960 0.000 0.000 0.188 253 G C -0.832 174.076 174.900 0.013 0.000 1.485 253 G CA 0.440 45.530 45.100 -0.016 0.000 0.943 253 G HN 0.487 nan 8.290 nan 0.000 0.627 254 A N -3.156 119.684 122.820 0.034 0.000 2.571 254 A HA 0.423 4.743 4.320 0.000 0.000 0.296 254 A C -0.180 177.484 177.584 0.133 0.000 1.005 254 A CA -0.114 51.984 52.037 0.102 0.000 0.682 254 A CB -0.302 18.767 19.000 0.115 0.000 1.292 254 A HN 0.687 nan 8.150 nan 0.000 0.420 255 W N 1.242 122.573 121.300 0.051 0.000 2.423 255 W HA 0.051 4.712 4.660 0.000 0.000 0.321 255 W C 0.279 176.795 176.519 -0.005 0.000 1.180 255 W CA 2.125 59.497 57.345 0.046 0.000 1.322 255 W CB -0.460 29.067 29.460 0.112 0.000 1.174 255 W HN 0.804 nan 8.180 nan 0.000 0.470 256 H N 0.584 119.867 119.070 0.354 0.000 2.488 256 H HA 0.261 4.817 4.556 0.000 0.000 0.322 256 H C -1.747 173.661 175.328 0.134 0.000 1.078 256 H CA -1.561 54.611 56.048 0.206 0.000 1.260 256 H CB 0.801 30.639 29.762 0.125 0.000 1.425 256 H HN -0.145 nan 8.280 nan 0.000 0.471 257 P HA 0.112 nan 4.420 nan 0.000 0.274 257 P C 0.166 177.500 177.300 0.057 0.000 1.246 257 P CA -0.412 62.734 63.100 0.077 0.000 0.795 257 P CB 1.269 33.020 31.700 0.084 0.000 1.006 258 A N 0.576 123.405 122.820 0.015 0.000 1.929 258 A HA -0.119 4.202 4.320 0.000 0.000 0.216 258 A C 1.142 178.765 177.584 0.065 0.000 1.176 258 A CA 1.149 53.185 52.037 -0.001 0.000 0.628 258 A CB -1.343 17.626 19.000 -0.051 0.000 0.816 258 A HN 0.711 nan 8.150 nan 0.000 0.444 259 H N 0.270 119.324 119.070 -0.025 0.000 2.864 259 H HA 0.438 4.994 4.556 0.000 0.000 0.281 259 H C 0.288 175.617 175.328 0.001 0.000 1.093 259 H CA -0.228 55.809 56.048 -0.017 0.000 1.453 259 H CB 0.457 30.211 29.762 -0.013 0.000 1.462 259 H HN 0.193 nan 8.280 nan 0.000 0.480 260 V N 2.573 122.417 119.914 -0.117 0.000 4.251 260 V HA 0.538 4.658 4.120 0.000 0.000 0.277 260 V C 0.453 176.376 176.094 -0.284 0.000 1.292 260 V CA -0.780 61.425 62.300 -0.159 0.000 0.841 260 V CB 0.914 32.706 31.823 -0.052 0.000 1.273 260 V HN 0.707 nan 8.190 nan 0.000 0.441 261 M N -1.619 117.913 119.600 -0.113 0.000 3.043 261 M HA 0.422 4.903 4.480 0.000 0.000 0.296 261 M C -1.727 174.631 176.300 0.096 0.000 1.272 261 M CA -0.680 54.599 55.300 -0.036 0.000 0.789 261 M CB 2.246 34.846 32.600 0.001 0.000 1.846 261 M HN 0.769 nan 8.290 nan 0.000 0.447 262 W N 1.487 122.791 121.300 0.007 0.000 1.705 262 W HA 0.455 5.115 4.660 0.000 0.000 0.361 262 W C -0.655 175.923 176.519 0.098 0.000 0.690 262 W CA -0.077 57.304 57.345 0.059 0.000 1.989 262 W CB 0.048 29.548 29.460 0.067 0.000 1.903 262 W HN 0.423 nan 8.180 nan 0.000 0.364 263 S N 0.447 116.332 115.700 0.308 0.000 2.604 263 S HA -0.004 4.467 4.470 0.000 0.000 0.235 263 S C 0.543 175.151 174.600 0.014 0.000 1.043 263 S CA -0.109 58.220 58.200 0.216 0.000 0.997 263 S CB 0.313 63.559 63.200 0.077 0.000 0.956 263 S HN 0.123 nan 8.310 nan 0.000 0.535 264 V N 1.067 120.988 119.914 0.011 0.000 2.811 264 V HA 0.733 4.854 4.120 0.000 0.000 0.302 264 V C 0.312 176.159 176.094 -0.413 0.000 1.063 264 V CA -0.686 61.503 62.300 -0.185 0.000 1.088 264 V CB 0.681 32.456 31.823 -0.081 0.000 0.982 264 V HN 0.230 nan 8.190 nan 0.000 0.485 265 A N 5.425 127.874 122.820 -0.618 0.000 3.078 265 A HA 0.515 4.836 4.320 0.000 0.000 0.279 265 A C 0.566 177.949 177.584 -0.335 0.000 1.594 265 A CA -0.603 50.830 52.037 -1.007 0.000 1.301 265 A CB -0.703 17.831 19.000 -0.778 0.000 1.162 265 A HN 0.811 nan 8.150 nan 0.000 0.585 266 R N 0.223 120.755 120.500 0.054 0.000 2.893 266 R HA 0.776 5.116 4.340 0.000 0.000 0.245 266 R C 0.110 176.606 176.300 0.327 0.000 1.192 266 R CA -0.368 55.840 56.100 0.179 0.000 1.077 266 R CB 1.410 31.800 30.300 0.150 0.000 1.253 266 R HN 0.489 nan 8.270 nan 0.000 0.505 267 A N -0.369 122.578 122.820 0.212 0.000 2.279 267 A HA 0.774 5.094 4.320 0.000 0.000 0.303 267 A C 0.221 177.803 177.584 -0.002 0.000 1.108 267 A CA 0.369 52.505 52.037 0.164 0.000 0.830 267 A CB 1.008 20.133 19.000 0.207 0.000 1.106 267 A HN 0.772 nan 8.150 nan 0.000 0.493 268 G N -0.675 107.981 108.800 -0.240 0.000 2.351 268 G HA2 0.416 4.376 3.960 0.000 0.000 0.279 268 G HA3 0.416 4.376 3.960 0.000 0.000 0.279 268 G C -1.045 173.567 174.900 -0.480 0.000 1.297 268 G CA -0.346 44.328 45.100 -0.711 0.000 0.886 268 G HN 0.977 nan 8.290 nan 0.000 0.493 269 Q N 0.036 119.613 119.800 -0.372 0.000 2.337 269 Q HA 0.607 4.947 4.340 0.000 0.000 0.270 269 Q C 0.104 176.091 176.000 -0.023 0.000 1.002 269 Q CA 0.257 55.989 55.803 -0.117 0.000 0.888 269 Q CB 0.817 29.550 28.738 -0.008 0.000 1.222 269 Q HN 0.679 nan 8.270 nan 0.000 0.400 270 R N 2.657 123.187 120.500 0.049 0.000 2.534 270 R HA 0.700 5.040 4.340 0.000 0.000 0.301 270 R C 0.027 176.421 176.300 0.156 0.000 0.961 270 R CA 0.618 56.736 56.100 0.030 0.000 0.871 270 R CB 1.077 31.406 30.300 0.048 0.000 1.170 270 R HN 0.843 nan 8.270 nan 0.000 0.446 271 G N 2.758 111.519 108.800 -0.065 0.000 2.509 271 G HA2 -0.351 3.609 3.960 0.000 0.000 0.256 271 G HA3 -0.351 3.609 3.960 0.000 0.000 0.256 271 G C -0.569 174.291 174.900 -0.066 0.000 1.152 271 G CA 0.152 45.219 45.100 -0.056 0.000 0.951 271 G HN 1.006 nan 8.290 nan 0.000 0.559 272 Y N 3.687 123.939 120.300 -0.080 0.000 2.933 272 Y HA -0.216 4.334 4.550 0.000 0.000 0.217 272 Y C 1.040 177.028 175.900 0.147 0.000 1.119 272 Y CA 1.606 59.706 58.100 -0.001 0.000 0.949 272 Y CB -1.724 36.744 38.460 0.014 0.000 1.159 272 Y HN 0.710 nan 8.280 nan 0.000 0.511 273 H N -2.146 116.900 119.070 -0.040 0.000 3.315 273 H HA 0.528 5.085 4.556 0.000 0.000 0.280 273 H C 0.287 175.579 175.328 -0.060 0.000 1.664 273 H CA -0.780 55.203 56.048 -0.109 0.000 1.531 273 H CB 0.594 30.314 29.762 -0.071 0.000 1.673 273 H HN 0.013 nan 8.280 nan 0.000 0.857 274 S N 1.268 117.033 115.700 0.109 0.000 3.965 274 S HA 0.174 4.645 4.470 0.000 0.000 0.195 274 S C 0.047 174.688 174.600 0.069 0.000 1.449 274 S CA -0.401 57.832 58.200 0.054 0.000 0.965 274 S CB -0.595 62.615 63.200 0.018 0.000 1.459 274 S HN 0.240 nan 8.310 nan 0.000 0.476 275 R N 1.297 121.818 120.500 0.034 0.000 2.390 275 R HA 0.315 4.656 4.340 0.000 0.000 0.291 275 R C -0.177 176.143 176.300 0.034 0.000 1.070 275 R CA -0.170 55.948 56.100 0.031 0.000 1.014 275 R CB 0.580 30.785 30.300 -0.159 0.000 1.007 275 R HN 0.196 nan 8.270 nan 0.000 0.466 276 T N 1.272 115.867 114.554 0.068 0.000 2.767 276 T HA 0.183 4.534 4.350 0.000 0.000 0.284 276 T C -0.078 174.632 174.700 0.016 0.000 0.973 276 T CA -0.280 61.842 62.100 0.037 0.000 0.996 276 T CB 1.494 70.388 68.868 0.043 0.000 0.927 276 T HN 0.398 nan 8.240 nan 0.000 0.456 277 S N 2.714 118.385 115.700 -0.048 0.000 2.593 277 S HA 0.684 5.154 4.470 0.000 0.000 0.297 277 S C -0.274 174.199 174.600 -0.212 0.000 1.112 277 S CA -0.898 57.230 58.200 -0.119 0.000 1.043 277 S CB 0.341 63.444 63.200 -0.161 0.000 1.054 277 S HN 0.455 nan 8.310 nan 0.000 0.516 278 I N 3.528 123.977 120.570 -0.202 0.000 2.488 278 I HA 0.286 4.456 4.170 0.000 0.000 0.299 278 I C 0.695 176.707 176.117 -0.175 0.000 0.984 278 I CA -0.570 60.657 61.300 -0.123 0.000 1.250 278 I CB 0.592 38.579 38.000 -0.022 0.000 1.389 278 I HN 0.742 nan 8.210 nan 0.000 0.488 279 N N 3.974 122.626 118.700 -0.080 0.000 2.953 279 N HA -0.225 4.515 4.740 0.000 0.000 0.293 279 N C -0.044 175.517 175.510 0.084 0.000 1.029 279 N CA 0.759 53.797 53.050 -0.019 0.000 0.860 279 N CB -0.791 37.673 38.487 -0.038 0.000 0.940 279 N HN 0.558 nan 8.380 nan 0.000 0.610 280 H N 0.901 119.978 119.070 0.013 0.000 2.819 280 H HA 0.075 4.632 4.556 0.000 0.000 0.303 280 H C 0.786 176.119 175.328 0.009 0.000 1.058 280 H CA -0.369 55.685 56.048 0.009 0.000 1.471 280 H CB 1.074 30.841 29.762 0.008 0.000 1.480 280 H HN 0.027 nan 8.280 nan 0.000 0.517 281 K N 5.227 125.703 120.400 0.126 0.000 2.312 281 K HA 0.088 4.408 4.320 0.000 0.000 0.287 281 K C -0.103 176.544 176.600 0.079 0.000 1.062 281 K CA -0.437 55.897 56.287 0.078 0.000 0.934 281 K CB 0.456 32.990 32.500 0.056 0.000 1.027 281 K HN 0.610 nan 8.250 nan 0.000 0.478 282 I N 5.856 126.463 120.570 0.062 0.000 2.598 282 I HA -0.123 4.047 4.170 0.000 0.000 0.284 282 I C 0.609 176.782 176.117 0.093 0.000 1.140 282 I CA -0.055 61.272 61.300 0.046 0.000 1.420 282 I CB 0.422 38.413 38.000 -0.016 0.000 1.387 282 I HN 0.714 nan 8.210 nan 0.000 0.553 283 Y N 9.518 129.815 120.300 -0.006 0.000 2.134 283 Y HA 0.209 4.759 4.550 0.001 0.000 0.283 283 Y C 0.849 176.756 175.900 0.011 0.000 1.108 283 Y CA 0.880 58.983 58.100 0.005 0.000 1.096 283 Y CB 0.003 38.469 38.460 0.009 0.000 1.005 283 Y HN 0.663 nan 8.280 nan 0.000 0.487 284 R N -0.566 119.689 120.500 -0.409 0.000 2.752 284 R HA 0.554 4.895 4.340 0.000 0.000 0.271 284 R C -2.349 173.812 176.300 -0.231 0.000 1.026 284 R CA -0.687 55.105 56.100 -0.512 0.000 0.901 284 R CB 1.755 31.431 30.300 -1.040 0.000 1.243 284 R HN 0.014 nan 8.270 nan 0.000 0.463 285 V N 1.200 120.993 119.914 -0.202 0.000 2.656 285 V HA 0.892 5.013 4.120 0.000 0.000 0.307 285 V C -0.960 174.974 176.094 -0.266 0.000 1.051 285 V CA -0.052 62.134 62.300 -0.190 0.000 0.893 285 V CB 1.682 33.406 31.823 -0.165 0.000 0.999 285 V HN 0.867 nan 8.190 nan 0.000 0.426 286 G N 5.050 113.536 108.800 -0.522 0.000 2.687 286 G HA2 0.565 4.525 3.960 0.000 0.000 0.301 286 G HA3 0.565 4.525 3.960 0.000 0.000 0.301 286 G C -1.261 172.957 174.900 -1.137 0.000 1.416 286 G CA -0.698 43.979 45.100 -0.705 0.000 1.005 286 G HN 0.675 nan 8.290 nan 0.000 0.509 287 K N 2.240 122.306 120.400 -0.557 0.000 2.478 287 K HA 0.611 4.932 4.320 0.000 0.000 0.236 287 K C 0.571 177.053 176.600 -0.196 0.000 1.021 287 K CA -0.145 55.914 56.287 -0.380 0.000 1.010 287 K CB 1.623 33.992 32.500 -0.217 0.000 1.331 287 K HN 0.985 nan 8.250 nan 0.000 0.470 288 G N 2.481 111.214 108.800 -0.112 0.000 1.695 288 G HA2 -0.157 3.803 3.960 0.000 0.000 0.089 288 G HA3 -0.157 3.803 3.960 0.000 0.000 0.089 288 G C -1.662 173.393 174.900 0.259 0.000 1.061 288 G CA -0.363 44.777 45.100 0.067 0.000 1.207 288 G HN 0.577 nan 8.290 nan 0.000 0.389 289 D N 0.486 121.036 120.400 0.249 0.000 2.970 289 D HA 0.628 5.268 4.640 0.000 0.000 0.230 289 D C -0.958 175.494 176.300 0.255 0.000 1.276 289 D CA -0.381 53.796 54.000 0.296 0.000 0.910 289 D CB 2.693 43.594 40.800 0.168 0.000 1.590 289 D HN 0.275 nan 8.370 nan 0.000 0.551 290 D N 0.980 121.565 120.400 0.309 0.000 2.797 290 D HA 0.021 4.662 4.640 0.000 0.000 0.151 290 D C -0.268 176.128 176.300 0.161 0.000 1.472 290 D CA 0.128 54.269 54.000 0.235 0.000 1.553 290 D CB 0.425 41.404 40.800 0.299 0.000 1.590 290 D HN 0.310 nan 8.370 nan 0.000 0.217 291 E N 0.832 121.117 120.200 0.141 0.000 2.374 291 E HA 0.572 4.922 4.350 0.000 0.000 0.260 291 E C -0.384 176.205 176.600 -0.017 0.000 1.101 291 E CA -0.188 56.248 56.400 0.061 0.000 0.907 291 E CB 1.384 31.117 29.700 0.054 0.000 1.014 291 E HN 0.301 nan 8.360 nan 0.000 0.427 292 A N 1.838 124.639 122.820 -0.031 0.000 2.524 292 A HA 0.798 5.118 4.320 0.000 0.000 0.286 292 A C -0.623 176.890 177.584 -0.119 0.000 1.203 292 A CA -0.408 51.584 52.037 -0.075 0.000 0.736 292 A CB 1.624 20.599 19.000 -0.043 0.000 1.322 292 A HN 0.577 nan 8.150 nan 0.000 0.424 293 N N -2.897 115.706 118.700 -0.162 0.000 3.517 293 N HA 0.575 5.315 4.740 0.000 0.000 0.329 293 N C -0.821 174.565 175.510 -0.207 0.000 1.569 293 N CA 0.753 53.686 53.050 -0.194 0.000 0.852 293 N CB 1.497 39.849 38.487 -0.225 0.000 1.955 293 N HN 2.143 nan 8.380 nan 0.000 0.555 294 G N -0.267 108.394 108.800 -0.232 0.000 3.035 294 G HA2 0.547 4.508 3.960 0.000 0.000 0.674 294 G HA3 0.547 4.508 3.960 0.000 0.000 0.674 294 G C -1.125 173.648 174.900 -0.210 0.000 1.159 294 G CA -0.158 44.801 45.100 -0.235 0.000 1.098 294 G HN 0.818 nan 8.290 nan 0.000 0.473 295 A N 1.741 124.428 122.820 -0.222 0.000 2.393 295 A HA 0.913 5.233 4.320 0.000 0.000 0.306 295 A C 0.324 177.798 177.584 -0.182 0.000 1.050 295 A CA 0.234 52.157 52.037 -0.189 0.000 0.724 295 A CB 2.036 20.926 19.000 -0.185 0.000 1.248 295 A HN 1.899 nan 8.150 nan 0.000 0.424 296 T N 2.066 116.540 114.554 -0.134 0.000 3.414 296 T HA 0.541 4.892 4.350 0.000 0.000 0.304 296 T C -0.075 174.582 174.700 -0.071 0.000 1.241 296 T CA 0.582 62.623 62.100 -0.099 0.000 1.076 296 T CB -1.410 67.426 68.868 -0.054 0.000 1.134 296 T HN 1.416 nan 8.240 nan 0.000 0.759 297 S N 3.139 118.787 115.700 -0.088 0.000 2.588 297 S HA 0.589 5.059 4.470 0.000 0.000 0.269 297 S C -1.153 173.415 174.600 -0.053 0.000 1.157 297 S CA -1.029 57.150 58.200 -0.035 0.000 0.824 297 S CB 0.790 63.966 63.200 -0.039 0.000 1.126 297 S HN 0.411 nan 8.310 nan 0.000 0.464 298 F N 1.366 121.285 119.950 -0.052 0.000 2.410 298 F HA 0.559 5.086 4.527 0.001 0.000 0.348 298 F C 0.652 176.420 175.800 -0.054 0.000 1.106 298 F CA 0.488 58.459 58.000 -0.048 0.000 1.163 298 F CB 1.231 40.214 39.000 -0.029 0.000 1.129 298 F HN 0.999 nan 8.300 nan 0.000 0.516 299 D N 2.631 122.823 120.400 -0.346 0.000 2.756 299 D HA 0.353 4.994 4.640 0.000 0.000 0.148 299 D C -0.605 175.581 176.300 -0.190 0.000 1.444 299 D CA -0.067 53.852 54.000 -0.135 0.000 1.556 299 D CB 0.635 41.336 40.800 -0.164 0.000 1.646 299 D HN 0.491 nan 8.370 nan 0.000 0.205 300 R N -0.804 119.506 120.500 -0.317 0.000 2.855 300 R HA 0.678 5.018 4.340 0.000 0.000 0.266 300 R C -1.181 174.881 176.300 -0.397 0.000 1.034 300 R CA -0.684 55.242 56.100 -0.290 0.000 0.944 300 R CB 2.154 32.381 30.300 -0.122 0.000 1.219 300 R HN 0.299 nan 8.270 nan 0.000 0.474 301 T N -1.635 112.735 114.554 -0.307 0.000 2.907 301 T HA 0.453 4.803 4.350 0.000 0.000 0.292 301 T C -0.437 174.167 174.700 -0.161 0.000 1.043 301 T CA -0.951 60.970 62.100 -0.299 0.000 1.003 301 T CB 1.709 70.406 68.868 -0.286 0.000 1.084 301 T HN 0.665 nan 8.240 nan 0.000 0.483 302 K N 0.140 120.452 120.400 -0.147 0.000 3.368 302 K HA -0.083 4.237 4.320 0.000 0.000 0.287 302 K C -0.911 175.680 176.600 -0.015 0.000 1.316 302 K CA 0.375 56.634 56.287 -0.047 0.000 0.841 302 K CB -1.089 31.407 32.500 -0.006 0.000 1.492 302 K HN 0.640 nan 8.250 nan 0.000 0.511 303 K N 0.692 121.051 120.400 -0.068 0.000 2.790 303 K HA 0.225 4.545 4.320 0.000 0.000 0.253 303 K C -0.986 175.501 176.600 -0.189 0.000 1.082 303 K CA -0.422 55.866 56.287 0.000 0.000 1.067 303 K CB 1.785 34.302 32.500 0.030 0.000 1.284 303 K HN -0.010 nan 8.250 nan 0.000 0.529 304 T N 3.015 117.340 114.554 -0.383 0.000 2.809 304 T HA 0.518 4.868 4.350 0.000 0.000 0.284 304 T C 0.518 174.557 174.700 -1.101 0.000 0.992 304 T CA -0.581 61.181 62.100 -0.564 0.000 0.957 304 T CB 1.270 69.893 68.868 -0.410 0.000 0.942 304 T HN 0.305 nan 8.240 nan 0.000 0.439 305 I N 2.468 122.503 120.570 -0.892 0.000 2.325 305 I HA 0.177 4.348 4.170 0.000 0.000 0.291 305 I C 1.240 177.098 176.117 -0.433 0.000 1.019 305 I CA -0.432 60.352 61.300 -0.860 0.000 1.302 305 I CB 1.041 38.788 38.000 -0.421 0.000 1.401 305 I HN 0.718 nan 8.210 nan 0.000 0.485 306 T N 6.789 121.176 114.554 -0.278 0.000 3.078 306 T HA -0.101 4.249 4.350 0.000 0.000 0.442 306 T C -1.779 172.851 174.700 -0.117 0.000 0.774 306 T CA -0.312 61.724 62.100 -0.107 0.000 2.261 306 T CB -0.880 67.976 68.868 -0.019 0.000 1.629 306 T HN 0.563 nan 8.240 nan 0.000 0.552 307 P HA 0.369 nan 4.420 nan 0.000 0.333 307 P C 0.134 177.408 177.300 -0.043 0.000 1.315 307 P CA -0.801 62.235 63.100 -0.107 0.000 0.746 307 P CB 0.497 32.111 31.700 -0.143 0.000 1.575 308 M N -0.104 119.483 119.600 -0.022 0.000 2.266 308 M HA 0.437 4.917 4.480 0.000 0.000 0.340 308 M C 0.340 176.668 176.300 0.046 0.000 1.486 308 M CA 0.835 56.143 55.300 0.014 0.000 1.209 308 M CB -1.465 31.148 32.600 0.021 0.000 1.714 308 M HN 0.786 nan 8.290 nan 0.000 0.459 309 G N 2.808 111.639 108.800 0.051 0.000 2.317 309 G HA2 0.316 4.277 3.960 0.000 0.000 0.196 309 G HA3 0.316 4.277 3.960 0.000 0.000 0.196 309 G C -0.371 174.573 174.900 0.074 0.000 1.255 309 G CA -0.345 44.804 45.100 0.082 0.000 1.243 309 G HN 1.285 nan 8.290 nan 0.000 0.535 310 G N -1.593 107.268 108.800 0.102 0.000 2.772 310 G HA2 0.693 4.654 3.960 0.000 0.000 0.284 310 G HA3 0.693 4.654 3.960 0.000 0.000 0.284 310 G C -1.330 173.654 174.900 0.140 0.000 1.217 310 G CA -0.413 44.773 45.100 0.142 0.000 0.831 310 G HN 0.810 nan 8.290 nan 0.000 0.523 311 F N 0.589 120.595 119.950 0.093 0.000 2.377 311 F HA 0.517 5.044 4.527 0.000 0.000 0.328 311 F C 0.977 176.870 175.800 0.155 0.000 1.094 311 F CA -0.701 57.373 58.000 0.123 0.000 1.093 311 F CB 1.800 40.926 39.000 0.211 0.000 1.214 311 F HN 0.284 nan 8.300 nan 0.000 0.518 312 V N -0.391 119.752 119.914 0.382 0.000 2.546 312 V HA 0.367 4.487 4.120 0.000 0.000 0.284 312 V C -0.460 175.895 176.094 0.436 0.000 1.050 312 V CA -0.926 61.598 62.300 0.374 0.000 0.981 312 V CB 0.604 32.654 31.823 0.378 0.000 0.990 312 V HN 0.863 nan 8.190 nan 0.000 0.474 313 H N 1.834 121.001 119.070 0.163 0.000 2.756 313 H HA -0.169 4.387 4.556 0.001 0.000 0.315 313 H C -0.359 175.088 175.328 0.198 0.000 1.210 313 H CA 1.751 57.883 56.048 0.139 0.000 1.150 313 H CB -1.874 27.955 29.762 0.111 0.000 1.463 313 H HN 1.021 nan 8.280 nan 0.000 0.427 314 Y N -1.349 118.995 120.300 0.073 0.000 3.297 314 Y HA 0.441 4.992 4.550 0.001 0.000 0.165 314 Y C 1.014 176.849 175.900 -0.109 0.000 0.957 314 Y CA 1.614 59.678 58.100 -0.060 0.000 1.825 314 Y CB 0.606 38.939 38.460 -0.211 0.000 1.403 314 Y HN 0.663 nan 8.280 nan 0.000 0.297 315 G N 1.804 110.473 108.800 -0.219 0.000 2.362 315 G HA2 0.132 4.092 3.960 0.000 0.000 0.656 315 G HA3 0.132 4.092 3.960 0.000 0.000 0.656 315 G C -1.769 173.010 174.900 -0.202 0.000 1.376 315 G CA -0.512 44.434 45.100 -0.256 0.000 0.971 315 G HN 0.251 nan 8.290 nan 0.000 0.636 316 E N 0.274 120.469 120.200 -0.007 0.000 2.259 316 E HA 0.346 4.697 4.350 0.000 0.000 0.281 316 E C 0.068 176.713 176.600 0.075 0.000 1.027 316 E CA -0.744 55.768 56.400 0.186 0.000 0.838 316 E CB 1.298 31.099 29.700 0.168 0.000 1.066 316 E HN 0.507 nan 8.360 nan 0.000 0.401 317 I N 4.426 125.130 120.570 0.222 0.000 2.396 317 I HA 0.067 4.237 4.170 0.000 0.000 0.289 317 I C -0.460 175.739 176.117 0.138 0.000 1.056 317 I CA 0.228 61.618 61.300 0.150 0.000 1.365 317 I CB -0.088 38.059 38.000 0.245 0.000 1.407 317 I HN 0.454 nan 8.210 nan 0.000 0.509 318 K N 5.994 126.450 120.400 0.094 0.000 3.098 318 K HA 0.227 4.547 4.320 0.000 0.000 0.170 318 K C -0.607 176.049 176.600 0.093 0.000 1.106 318 K CA -0.327 56.019 56.287 0.097 0.000 0.864 318 K CB 0.613 33.146 32.500 0.056 0.000 1.047 318 K HN 0.582 nan 8.250 nan 0.000 0.609 319 N N 0.576 119.367 118.700 0.151 0.000 2.515 319 N HA 0.218 4.959 4.740 0.000 0.000 0.149 319 N C -1.734 173.860 175.510 0.139 0.000 1.820 319 N CA -0.109 53.018 53.050 0.127 0.000 1.261 319 N CB 1.076 39.635 38.487 0.120 0.000 1.662 319 N HN 0.149 nan 8.380 nan 0.000 0.346 320 D N -0.237 120.259 120.400 0.159 0.000 2.688 320 D HA 0.286 4.927 4.640 0.000 0.000 0.210 320 D C -1.559 174.799 176.300 0.098 0.000 1.333 320 D CA -0.314 53.694 54.000 0.013 0.000 0.920 320 D CB 0.067 40.864 40.800 -0.005 0.000 1.554 320 D HN 0.275 nan 8.370 nan 0.000 0.579 321 F N 1.979 121.960 119.950 0.051 0.000 2.611 321 F HA 0.765 5.293 4.527 0.001 0.000 0.324 321 F C -1.024 174.782 175.800 0.010 0.000 1.061 321 F CA -1.283 56.749 58.000 0.053 0.000 0.954 321 F CB 1.479 40.522 39.000 0.072 0.000 1.301 321 F HN 0.204 nan 8.300 nan 0.000 0.482 322 I N 2.345 123.048 120.570 0.222 0.000 2.582 322 I HA 0.485 4.655 4.170 0.000 0.000 0.292 322 I C -1.554 174.643 176.117 0.133 0.000 1.066 322 I CA -1.159 60.179 61.300 0.063 0.000 1.053 322 I CB 1.926 39.864 38.000 -0.103 0.000 1.241 322 I HN 0.703 nan 8.210 nan 0.000 0.421 323 M N 7.767 127.438 119.600 0.119 0.000 2.114 323 M HA 0.427 4.908 4.480 0.000 0.000 0.332 323 M C -1.163 175.202 176.300 0.108 0.000 1.014 323 M CA -0.807 54.596 55.300 0.171 0.000 0.956 323 M CB 1.643 34.420 32.600 0.294 0.000 1.551 323 M HN 0.215 nan 8.290 nan 0.000 0.427 324 V N 3.813 123.771 119.914 0.073 0.000 2.370 324 V HA 0.284 4.404 4.120 0.000 0.000 0.283 324 V C 0.234 176.359 176.094 0.051 0.000 1.023 324 V CA -0.866 61.462 62.300 0.046 0.000 0.857 324 V CB 1.542 33.378 31.823 0.022 0.000 0.985 324 V HN 0.707 nan 8.190 nan 0.000 0.443 325 K N 3.968 124.404 120.400 0.059 0.000 2.338 325 K HA 0.530 4.850 4.320 0.000 0.000 0.290 325 K C 0.624 177.161 176.600 -0.105 0.000 1.069 325 K CA 1.072 57.350 56.287 -0.015 0.000 0.941 325 K CB 0.208 32.703 32.500 -0.008 0.000 1.023 325 K HN 1.060 nan 8.250 nan 0.000 0.477 326 G N 2.512 111.194 108.800 -0.198 0.000 2.317 326 G HA2 -0.142 3.818 3.960 0.000 0.000 0.196 326 G HA3 -0.142 3.818 3.960 0.000 0.000 0.196 326 G C -0.796 173.936 174.900 -0.280 0.000 1.255 326 G CA -0.408 44.424 45.100 -0.448 0.000 1.243 326 G HN 0.853 nan 8.290 nan 0.000 0.535 327 C N -1.386 117.762 119.300 -0.254 0.000 3.292 327 C HA 0.944 5.404 4.460 0.000 0.000 0.369 327 C C -0.602 174.498 174.990 0.183 0.000 1.664 327 C CA -0.469 58.539 59.018 -0.016 0.000 1.204 327 C CB 1.161 28.879 27.740 -0.037 0.000 1.978 327 C HN 1.959 nan 8.230 nan 0.000 0.435 328 I N 0.547 121.187 120.570 0.116 0.000 2.739 328 I HA 0.477 4.647 4.170 0.000 0.000 0.288 328 I C -2.956 173.190 176.117 0.048 0.000 1.582 328 I CA -1.242 60.117 61.300 0.098 0.000 1.035 328 I CB 2.412 40.456 38.000 0.073 0.000 1.432 328 I HN 0.584 nan 8.210 nan 0.000 0.444 329 P HA 0.519 nan 4.420 nan 0.000 0.271 329 P C -0.160 177.138 177.300 -0.003 0.000 1.233 329 P CA 0.639 63.747 63.100 0.012 0.000 0.789 329 P CB 0.595 32.299 31.700 0.006 0.000 0.951 330 G N -0.115 108.675 108.800 -0.017 0.000 2.362 330 G HA2 -0.016 3.944 3.960 0.000 0.000 0.517 330 G HA3 -0.016 3.944 3.960 0.000 0.000 0.517 330 G C -0.773 174.101 174.900 -0.044 0.000 1.256 330 G CA -0.298 44.781 45.100 -0.034 0.000 1.027 330 G HN 0.643 nan 8.290 nan 0.000 0.491 331 N N -0.576 118.095 118.700 -0.048 0.000 3.591 331 N HA 0.424 5.165 4.740 0.000 0.000 0.324 331 N C 0.224 175.711 175.510 -0.038 0.000 1.506 331 N CA 0.011 53.033 53.050 -0.047 0.000 0.648 331 N CB 0.502 38.952 38.487 -0.061 0.000 2.967 331 N HN 0.951 nan 8.380 nan 0.000 0.563 332 R N 1.357 121.843 120.500 -0.023 0.000 2.582 332 R HA 0.283 4.623 4.340 0.000 0.000 0.271 332 R C -0.039 176.297 176.300 0.059 0.000 1.078 332 R CA 0.068 56.174 56.100 0.009 0.000 1.127 332 R CB 0.847 31.183 30.300 0.061 0.000 1.038 332 R HN 0.728 nan 8.270 nan 0.000 0.500 333 K N -1.354 119.121 120.400 0.126 0.000 3.658 333 K HA -0.280 4.041 4.320 0.000 0.000 0.372 333 K C 0.303 177.012 176.600 0.182 0.000 0.598 333 K CA 2.002 58.416 56.287 0.211 0.000 1.635 333 K CB -1.161 31.451 32.500 0.186 0.000 1.178 333 K HN 0.647 nan 8.250 nan 0.000 0.470 334 R N 2.521 123.069 120.500 0.079 0.000 2.537 334 R HA 0.183 4.523 4.340 0.000 0.000 0.281 334 R C -0.162 176.138 176.300 -0.000 0.000 0.988 334 R CA 0.384 56.499 56.100 0.026 0.000 1.077 334 R CB 0.213 30.504 30.300 -0.014 0.000 0.932 334 R HN 0.335 nan 8.270 nan 0.000 0.409 335 I N 6.303 126.802 120.570 -0.119 0.000 2.395 335 I HA 0.262 4.432 4.170 0.000 0.000 0.289 335 I C -0.337 175.622 176.117 -0.264 0.000 1.023 335 I CA -0.674 60.400 61.300 -0.376 0.000 1.350 335 I CB 0.818 38.405 38.000 -0.688 0.000 1.409 335 I HN 0.582 nan 8.210 nan 0.000 0.507 336 V N 3.236 123.007 119.914 -0.238 0.000 3.103 336 V HA 0.680 4.800 4.120 0.000 0.000 0.318 336 V C -0.339 175.705 176.094 -0.084 0.000 1.114 336 V CA -0.398 61.837 62.300 -0.108 0.000 1.020 336 V CB 1.769 33.566 31.823 -0.042 0.000 1.085 336 V HN 0.717 nan 8.190 nan 0.000 0.446 337 T N 3.393 117.943 114.554 -0.006 0.000 2.930 337 T HA 0.566 4.916 4.350 0.000 0.000 0.313 337 T C -0.746 174.021 174.700 0.112 0.000 1.019 337 T CA -0.117 62.012 62.100 0.048 0.000 1.004 337 T CB 0.700 69.600 68.868 0.053 0.000 0.987 337 T HN 0.551 nan 8.240 nan 0.000 0.456 338 L N 4.753 126.083 121.223 0.179 0.000 2.325 338 L HA 0.405 4.745 4.340 0.000 0.000 0.284 338 L C 1.012 178.087 176.870 0.342 0.000 1.089 338 L CA -0.138 54.846 54.840 0.241 0.000 0.836 338 L CB 0.087 42.297 42.059 0.251 0.000 1.184 338 L HN 0.542 nan 8.230 nan 0.000 0.444 339 R N 3.039 123.693 120.500 0.257 0.000 2.532 339 R HA 0.505 4.846 4.340 0.000 0.000 0.272 339 R C -0.185 176.273 176.300 0.263 0.000 1.032 339 R CA -0.837 55.395 56.100 0.220 0.000 1.089 339 R CB 1.303 31.715 30.300 0.188 0.000 1.098 339 R HN 0.375 nan 8.270 nan 0.000 0.526 340 K N 0.743 121.217 120.400 0.124 0.000 2.127 340 K HA 0.145 4.466 4.320 0.000 0.000 0.240 340 K C -0.689 175.970 176.600 0.099 0.000 1.024 340 K CA -0.510 55.853 56.287 0.126 0.000 0.918 340 K CB 1.528 33.936 32.500 -0.153 0.000 1.108 340 K HN 0.586 nan 8.250 nan 0.000 0.485 341 S N 1.446 117.201 115.700 0.091 0.000 2.442 341 S HA 0.197 4.667 4.470 0.000 0.000 0.297 341 S C 1.249 175.877 174.600 0.048 0.000 1.131 341 S CA -0.820 57.416 58.200 0.061 0.000 1.092 341 S CB 0.456 63.675 63.200 0.033 0.000 0.998 341 S HN 0.574 nan 8.310 nan 0.000 0.478 342 L N 3.916 125.180 121.223 0.069 0.000 2.023 342 L HA 0.328 4.668 4.340 0.000 0.000 0.205 342 L C 0.762 177.715 176.870 0.139 0.000 1.073 342 L CA 0.805 55.695 54.840 0.083 0.000 0.745 342 L CB -0.539 41.570 42.059 0.084 0.000 0.900 342 L HN 0.646 nan 8.230 nan 0.000 0.435 343 Y N 4.128 124.442 120.300 0.022 0.000 2.595 343 Y HA 0.304 4.854 4.550 0.000 0.000 0.347 343 Y C -0.139 175.778 175.900 0.027 0.000 1.025 343 Y CA -1.914 56.199 58.100 0.021 0.000 1.295 343 Y CB -0.460 38.011 38.460 0.017 0.000 1.147 343 Y HN 0.187 nan 8.280 nan 0.000 0.515 344 T N 2.598 117.076 114.554 -0.127 0.000 2.723 344 T HA 0.244 4.595 4.350 0.000 0.000 0.297 344 T C 0.691 175.170 174.700 -0.369 0.000 0.925 344 T CA -0.602 61.367 62.100 -0.218 0.000 1.030 344 T CB 0.506 69.339 68.868 -0.059 0.000 0.905 344 T HN 0.617 nan 8.240 nan 0.000 0.502 345 N N 2.452 120.821 118.700 -0.553 0.000 2.048 345 N HA -0.010 4.731 4.740 0.000 0.000 0.193 345 N C 1.141 176.572 175.510 -0.132 0.000 1.061 345 N CA 1.320 54.080 53.050 -0.484 0.000 0.849 345 N CB -0.505 37.767 38.487 -0.358 0.000 1.044 345 N HN 0.859 nan 8.380 nan 0.000 0.429 346 T N -1.447 113.054 114.554 -0.088 0.000 2.849 346 T HA 0.391 4.742 4.350 0.000 0.000 0.284 346 T C 0.312 175.005 174.700 -0.012 0.000 1.004 346 T CA -0.896 61.189 62.100 -0.026 0.000 1.021 346 T CB 0.983 69.843 68.868 -0.014 0.000 1.013 346 T HN -0.047 nan 8.240 nan 0.000 0.527 347 S N 0.966 116.669 115.700 0.005 0.000 2.572 347 S HA 0.223 4.693 4.470 0.000 0.000 0.279 347 S C 0.547 175.151 174.600 0.008 0.000 1.341 347 S CA -0.704 57.502 58.200 0.010 0.000 1.043 347 S CB 0.082 63.289 63.200 0.013 0.000 0.887 347 S HN 0.540 nan 8.310 nan 0.000 0.516 348 R N 2.225 122.730 120.500 0.009 0.000 2.370 348 R HA 0.116 4.456 4.340 0.000 0.000 0.309 348 R C 0.102 176.407 176.300 0.008 0.000 1.059 348 R CA -0.186 55.919 56.100 0.009 0.000 0.981 348 R CB 0.278 30.583 30.300 0.009 0.000 0.972 348 R HN 0.388 nan 8.270 nan 0.000 0.437 349 K N 2.305 122.712 120.400 0.011 0.000 2.827 349 K HA 0.183 4.504 4.320 0.000 0.000 0.222 349 K C 0.270 176.874 176.600 0.006 0.000 1.114 349 K CA -0.131 56.163 56.287 0.012 0.000 1.206 349 K CB 0.803 33.316 32.500 0.021 0.000 1.035 349 K HN 0.578 nan 8.250 nan 0.000 0.464 350 A N 0.155 122.975 122.820 0.000 0.000 2.710 350 A HA 0.602 4.923 4.320 0.000 0.000 0.253 350 A C 1.109 178.686 177.584 -0.011 0.000 1.658 350 A CA -0.105 51.927 52.037 -0.008 0.000 0.851 350 A CB 0.125 19.120 19.000 -0.008 0.000 1.658 350 A HN 0.343 nan 8.150 nan 0.000 0.585 351 L N -3.218 117.994 121.223 -0.017 0.000 3.588 351 L HA -0.259 4.082 4.340 0.000 0.000 0.094 351 L C 0.704 177.560 176.870 -0.022 0.000 4.360 351 L CA 1.705 56.533 54.840 -0.019 0.000 0.640 351 L CB -1.556 40.495 42.059 -0.014 0.000 3.512 351 L HN 0.786 nan 8.230 nan 0.000 0.900 352 E N 0.795 120.984 120.200 -0.018 0.000 2.280 352 E HA 0.424 4.774 4.350 0.000 0.000 0.261 352 E C -0.478 176.107 176.600 -0.024 0.000 1.088 352 E CA -0.647 55.742 56.400 -0.018 0.000 0.915 352 E CB 0.902 30.596 29.700 -0.010 0.000 1.141 352 E HN 0.219 nan 8.360 nan 0.000 0.433 353 E N 0.304 120.488 120.200 -0.027 0.000 2.314 353 E HA 0.246 4.597 4.350 0.000 0.000 0.262 353 E C -0.713 175.878 176.600 -0.015 0.000 1.093 353 E CA -0.564 55.811 56.400 -0.043 0.000 0.908 353 E CB 1.323 30.992 29.700 -0.050 0.000 1.091 353 E HN 0.099 nan 8.360 nan 0.000 0.425 354 V N 1.533 121.433 119.914 -0.025 0.000 2.644 354 V HA 0.099 4.220 4.120 0.000 0.000 0.295 354 V C 0.115 176.297 176.094 0.146 0.000 1.053 354 V CA -0.619 61.727 62.300 0.076 0.000 0.987 354 V CB 1.667 33.575 31.823 0.143 0.000 1.006 354 V HN 0.617 nan 8.190 nan 0.000 0.472 355 S N 4.591 120.397 115.700 0.177 0.000 2.549 355 S HA 0.332 4.802 4.470 0.000 0.000 0.283 355 S C -0.408 174.326 174.600 0.222 0.000 1.320 355 S CA -0.211 58.080 58.200 0.152 0.000 1.058 355 S CB 0.382 63.643 63.200 0.103 0.000 0.882 355 S HN 0.535 nan 8.310 nan 0.000 0.498 356 L N 3.675 125.007 121.223 0.182 0.000 2.349 356 L HA 0.434 4.774 4.340 0.000 0.000 0.278 356 L C 0.207 177.154 176.870 0.129 0.000 0.996 356 L CA -0.320 54.629 54.840 0.181 0.000 0.825 356 L CB 1.424 43.609 42.059 0.210 0.000 1.243 356 L HN 0.681 nan 8.230 nan 0.000 0.412 357 K N 3.996 124.470 120.400 0.123 0.000 2.118 357 K HA 0.146 4.466 4.320 0.000 0.000 0.214 357 K C -0.628 176.100 176.600 0.215 0.000 1.023 357 K CA 0.637 57.000 56.287 0.126 0.000 0.948 357 K CB 0.416 32.981 32.500 0.109 0.000 0.851 357 K HN 0.473 nan 8.250 nan 0.000 0.455 358 W N 0.261 121.561 121.300 -0.001 0.000 3.074 358 W HA 0.602 5.263 4.660 0.001 0.000 0.332 358 W C -1.946 174.562 176.519 -0.018 0.000 1.253 358 W CA -1.296 56.045 57.345 -0.006 0.000 1.180 358 W CB 0.920 30.374 29.460 -0.010 0.000 1.445 358 W HN 0.034 nan 8.180 nan 0.000 0.573 359 I N 2.802 123.343 120.570 -0.048 0.000 3.006 359 I HA 0.223 4.394 4.170 0.000 0.000 0.306 359 I C -0.621 175.242 176.117 -0.423 0.000 1.250 359 I CA -0.581 60.602 61.300 -0.196 0.000 0.996 359 I CB 1.897 39.860 38.000 -0.061 0.000 1.261 359 I HN 0.222 nan 8.210 nan 0.000 0.442 360 D N 2.006 122.188 120.400 -0.364 0.000 2.387 360 D HA 0.427 5.067 4.640 0.000 0.000 0.251 360 D C -1.032 175.121 176.300 -0.245 0.000 1.141 360 D CA 0.350 54.122 54.000 -0.380 0.000 0.987 360 D CB 1.794 42.407 40.800 -0.312 0.000 1.116 360 D HN 0.518 nan 8.370 nan 0.000 0.491 361 T N -0.536 113.897 114.554 -0.202 0.000 3.578 361 T HA 0.602 4.952 4.350 0.000 0.000 0.343 361 T C -1.385 173.251 174.700 -0.108 0.000 1.126 361 T CA -0.012 62.009 62.100 -0.132 0.000 1.092 361 T CB 0.362 69.182 68.868 -0.079 0.000 1.160 361 T HN 0.544 nan 8.240 nan 0.000 0.469 362 A N 2.999 125.758 122.820 -0.101 0.000 4.989 362 A HA 0.869 5.189 4.320 0.000 0.000 0.238 362 A C -0.269 177.273 177.584 -0.070 0.000 0.962 362 A CA -0.053 51.940 52.037 -0.074 0.000 0.608 362 A CB -0.033 18.917 19.000 -0.083 0.000 1.893 362 A HN 1.572 nan 8.150 nan 0.000 0.923 363 S N -0.040 115.630 115.700 -0.049 0.000 2.645 363 S HA 0.479 4.949 4.470 0.000 0.000 0.266 363 S C 0.647 175.148 174.600 -0.166 0.000 1.258 363 S CA 0.226 58.403 58.200 -0.038 0.000 0.990 363 S CB 1.404 64.652 63.200 0.080 0.000 0.967 363 S HN 0.841 nan 8.310 nan 0.000 0.556 364 K N -0.346 119.834 120.400 -0.368 0.000 2.308 364 K HA 0.146 4.466 4.320 0.000 0.000 0.197 364 K C 0.242 176.536 176.600 -0.510 0.000 1.049 364 K CA 0.235 56.190 56.287 -0.554 0.000 0.991 364 K CB -0.177 31.822 32.500 -0.835 0.000 0.836 364 K HN 0.674 nan 8.250 nan 0.000 0.500 365 F N 1.146 121.065 119.950 -0.052 0.000 2.318 365 F HA 0.214 4.741 4.527 0.000 0.000 0.179 365 F C 1.926 177.717 175.800 -0.015 0.000 0.680 365 F CA -0.080 57.903 58.000 -0.028 0.000 1.053 365 F CB -1.110 37.881 39.000 -0.014 0.000 2.274 365 F HN -0.063 nan 8.300 nan 0.000 0.708 366 G N 0.000 108.946 108.800 0.243 0.000 5.446 366 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 366 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 366 G CA 0.000 45.175 45.100 0.125 0.000 0.502 366 G HN 0.000 nan 8.290 nan 0.000 0.925