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 3mr1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIKIHTEKDF IKMRAAGKLA AETLDFITDH VKPNVTTNSL NDLCHNFITS DATA SEQUENCE HNAIPAPLNY KGFPKSICTS INHVVCHGIP NDKPLKNGDI VNIDVTVILD DATA SEQUENCE GWYGDTSRMY YVGDVAIKPK RLIQVTYDAM MKGIEVVRPG AKLGDIGYAI DATA SEQUENCE QSYAEKHNYS VVRDYTGHGI GRVFHDKPSI LNYGRNGTGL TLKEGMFFTV DATA SEQUENCE EPMINAGNYD TILSKLDGWT VTTRDKSLSA QFEHTIGVTK DGFEIFTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 I N 2.641 123.212 120.570 0.002 0.000 2.741 2 I HA 0.332 4.502 4.170 0.000 0.000 0.288 2 I C 1.020 177.116 176.117 -0.035 0.000 1.192 2 I CA 0.395 61.700 61.300 0.008 0.000 1.426 2 I CB -0.401 37.616 38.000 0.029 0.000 1.367 2 I HN 0.653 nan 8.210 nan 0.000 0.563 3 K N 7.334 127.691 120.400 -0.072 0.000 2.401 3 K HA 0.331 4.651 4.320 0.000 0.000 0.278 3 K C -0.342 176.044 176.600 -0.357 0.000 1.018 3 K CA -0.252 55.898 56.287 -0.229 0.000 0.981 3 K CB 0.365 32.683 32.500 -0.305 0.000 0.933 3 K HN 0.490 nan 8.250 nan 0.000 0.477 4 I N 4.705 125.073 120.570 -0.336 0.000 2.330 4 I HA 0.221 4.391 4.170 0.000 0.000 0.286 4 I C 0.107 176.041 176.117 -0.304 0.000 1.025 4 I CA -1.040 60.113 61.300 -0.246 0.000 1.197 4 I CB 0.381 38.336 38.000 -0.076 0.000 1.358 4 I HN 0.685 nan 8.210 nan 0.000 0.467 5 H N 4.114 123.085 119.070 -0.164 0.000 2.482 5 H HA 0.412 4.968 4.556 0.000 0.000 0.344 5 H C 0.480 175.913 175.328 0.175 0.000 1.151 5 H CA -0.230 55.768 56.048 -0.084 0.000 1.300 5 H CB 1.482 30.964 29.762 -0.466 0.000 1.494 5 H HN 0.502 nan 8.280 nan 0.000 0.542 6 T N -1.497 113.260 114.554 0.339 0.000 2.897 6 T HA 0.041 4.391 4.350 0.000 0.000 0.278 6 T C 1.352 176.301 174.700 0.415 0.000 0.981 6 T CA -0.849 61.429 62.100 0.298 0.000 0.973 6 T CB 1.678 70.650 68.868 0.173 0.000 1.092 6 T HN 0.575 nan 8.240 nan 0.000 0.543 7 E N 1.065 121.392 120.200 0.211 0.000 2.097 7 E HA -0.248 4.102 4.350 0.000 0.000 0.196 7 E C 1.996 178.699 176.600 0.171 0.000 1.000 7 E CA 2.156 58.635 56.400 0.132 0.000 0.804 7 E CB -0.491 29.197 29.700 -0.020 0.000 0.740 7 E HN 0.813 nan 8.360 nan 0.000 0.454 8 K N -0.203 120.268 120.400 0.117 0.000 2.160 8 K HA -0.191 4.129 4.320 0.000 0.000 0.206 8 K C 1.365 177.948 176.600 -0.027 0.000 1.047 8 K CA 1.748 58.066 56.287 0.053 0.000 0.930 8 K CB -0.213 32.325 32.500 0.062 0.000 0.720 8 K HN 0.074 nan 8.250 nan 0.000 0.450 9 D N 0.295 120.715 120.400 0.034 0.000 2.194 9 D HA -0.034 4.606 4.640 0.000 0.000 0.204 9 D C 1.671 177.737 176.300 -0.391 0.000 0.964 9 D CA 0.724 54.558 54.000 -0.275 0.000 0.846 9 D CB -0.240 40.613 40.800 0.087 0.000 0.962 9 D HN 0.162 nan 8.370 nan 0.000 0.490 10 F N 1.053 120.928 119.950 -0.127 0.000 2.134 10 F HA -0.067 4.460 4.527 0.000 0.000 0.299 10 F C 2.333 177.943 175.800 -0.317 0.000 1.097 10 F CA 0.666 58.571 58.000 -0.159 0.000 1.264 10 F CB -0.363 38.706 39.000 0.115 0.000 1.001 10 F HN -0.072 nan 8.300 nan 0.000 0.479 11 I N -0.363 120.174 120.570 -0.055 0.000 2.208 11 I HA -0.312 3.858 4.170 0.000 0.000 0.245 11 I C 2.356 178.290 176.117 -0.306 0.000 1.097 11 I CA 1.237 62.457 61.300 -0.134 0.000 1.363 11 I CB -0.416 37.530 38.000 -0.090 0.000 1.051 11 I HN 0.021 nan 8.210 nan 0.000 0.413 12 K N 0.096 120.179 120.400 -0.529 0.000 2.103 12 K HA -0.037 4.283 4.320 0.000 0.000 0.204 12 K C 2.064 178.228 176.600 -0.728 0.000 1.052 12 K CA 1.150 57.013 56.287 -0.706 0.000 0.945 12 K CB -0.175 31.534 32.500 -1.317 0.000 0.722 12 K HN 0.273 nan 8.250 nan 0.000 0.443 13 M N 0.394 119.409 119.600 -0.976 0.000 2.254 13 M HA -0.065 4.415 4.480 0.000 0.000 0.265 13 M C 1.984 177.782 176.300 -0.836 0.000 1.066 13 M CA 1.250 55.878 55.300 -1.119 0.000 1.123 13 M CB -0.661 30.658 32.600 -2.136 0.000 1.388 13 M HN 0.085 nan 8.290 nan 0.000 0.425 14 R N 0.075 120.250 120.500 -0.541 0.000 2.083 14 R HA -0.095 4.245 4.340 0.000 0.000 0.237 14 R C 2.335 178.563 176.300 -0.119 0.000 1.137 14 R CA 1.675 57.705 56.100 -0.116 0.000 0.951 14 R CB -0.641 29.661 30.300 0.002 0.000 0.851 14 R HN 0.371 nan 8.270 nan 0.000 0.434 15 A N 1.275 123.997 122.820 -0.164 0.000 1.902 15 A HA -0.113 4.207 4.320 0.000 0.000 0.217 15 A C 2.387 179.904 177.584 -0.111 0.000 1.181 15 A CA 1.721 53.690 52.037 -0.114 0.000 0.623 15 A CB -0.680 18.251 19.000 -0.114 0.000 0.818 15 A HN 0.415 nan 8.150 nan 0.000 0.443 16 A N -0.520 122.207 122.820 -0.155 0.000 1.873 16 A HA 0.153 4.473 4.320 0.000 0.000 0.215 16 A C 2.432 179.965 177.584 -0.085 0.000 1.186 16 A CA 1.884 53.852 52.037 -0.115 0.000 0.616 16 A CB -1.412 17.528 19.000 -0.101 0.000 0.823 16 A HN 0.732 nan 8.150 nan 0.000 0.442 17 G N -0.345 108.402 108.800 -0.089 0.000 2.418 17 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 17 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 17 G C 1.654 176.571 174.900 0.029 0.000 1.158 17 G CA 1.248 46.352 45.100 0.007 0.000 0.771 17 G HN 0.581 nan 8.290 nan 0.000 0.545 18 K N -0.258 120.147 120.400 0.009 0.000 2.057 18 K HA -0.048 4.272 4.320 0.000 0.000 0.207 18 K C 2.428 179.035 176.600 0.012 0.000 1.049 18 K CA 1.240 57.539 56.287 0.019 0.000 0.931 18 K CB -0.253 32.252 32.500 0.007 0.000 0.714 18 K HN 0.266 nan 8.250 nan 0.000 0.440 19 L N 1.029 122.237 121.223 -0.026 0.000 2.046 19 L HA -0.075 4.265 4.340 0.000 0.000 0.208 19 L C 2.208 179.075 176.870 -0.005 0.000 1.077 19 L CA 2.051 56.856 54.840 -0.059 0.000 0.747 19 L CB -0.718 41.265 42.059 -0.127 0.000 0.896 19 L HN 0.216 nan 8.230 nan 0.000 0.432 20 A N -0.278 122.543 122.820 0.001 0.000 1.883 20 A HA -0.148 4.172 4.320 0.000 0.000 0.217 20 A C 2.472 180.094 177.584 0.063 0.000 1.186 20 A CA 2.040 54.095 52.037 0.030 0.000 0.624 20 A CB -1.286 17.732 19.000 0.030 0.000 0.822 20 A HN 0.596 nan 8.150 nan 0.000 0.444 21 A N -0.351 122.515 122.820 0.076 0.000 1.902 21 A HA -0.184 4.136 4.320 0.000 0.000 0.217 21 A C 1.904 179.537 177.584 0.083 0.000 1.181 21 A CA 1.718 53.813 52.037 0.097 0.000 0.623 21 A CB -0.557 18.509 19.000 0.109 0.000 0.818 21 A HN 0.645 nan 8.150 nan 0.000 0.443 22 E N -0.832 119.418 120.200 0.082 0.000 2.153 22 E HA -0.116 4.234 4.350 0.000 0.000 0.194 22 E C 1.992 178.592 176.600 0.001 0.000 0.988 22 E CA 1.449 57.911 56.400 0.103 0.000 0.811 22 E CB -0.241 29.561 29.700 0.171 0.000 0.746 22 E HN 0.635 nan 8.360 nan 0.000 0.466 23 T N 1.398 115.950 114.554 -0.003 0.000 2.746 23 T HA -0.125 4.225 4.350 0.000 0.000 0.267 23 T C 1.910 176.573 174.700 -0.061 0.000 1.039 23 T CA 0.796 62.776 62.100 -0.200 0.000 1.142 23 T CB -0.144 68.739 68.868 0.026 0.000 0.866 23 T HN 0.112 nan 8.240 nan 0.000 0.444 24 L N 0.880 122.127 121.223 0.040 0.000 2.046 24 L HA -0.114 4.226 4.340 0.000 0.000 0.208 24 L C 2.523 179.472 176.870 0.132 0.000 1.077 24 L CA 1.153 56.069 54.840 0.128 0.000 0.747 24 L CB -0.658 41.498 42.059 0.162 0.000 0.896 24 L HN 0.188 nan 8.230 nan 0.000 0.432 25 D N 0.118 120.563 120.400 0.076 0.000 2.092 25 D HA -0.247 4.393 4.640 0.000 0.000 0.193 25 D C 1.902 178.222 176.300 0.034 0.000 0.994 25 D CA 1.382 55.419 54.000 0.062 0.000 0.828 25 D CB -0.396 40.444 40.800 0.067 0.000 0.963 25 D HN 0.244 nan 8.370 nan 0.000 0.450 26 F N 1.286 121.116 119.950 -0.200 0.000 2.120 26 F HA -0.209 4.315 4.527 -0.005 0.000 0.300 26 F C 2.051 177.787 175.800 -0.107 0.000 1.095 26 F CA 0.954 58.790 58.000 -0.273 0.000 1.249 26 F CB -0.276 38.191 39.000 -0.889 0.000 0.995 26 F HN -0.120 nan 8.300 nan 0.000 0.480 27 I N 0.493 120.846 120.570 -0.362 0.000 2.761 27 I HA -0.155 4.015 4.170 0.000 0.000 0.261 27 I C 2.099 178.071 176.117 -0.243 0.000 1.198 27 I CA 1.337 62.392 61.300 -0.409 0.000 1.482 27 I CB -0.931 36.917 38.000 -0.253 0.000 1.100 27 I HN 0.211 nan 8.210 nan 0.000 0.445 28 T N 0.463 114.968 114.554 -0.083 0.000 2.624 28 T HA -0.222 4.128 4.350 0.000 0.000 0.268 28 T C 1.459 176.121 174.700 -0.063 0.000 1.041 28 T CA 2.026 64.168 62.100 0.069 0.000 1.159 28 T CB -0.416 68.522 68.868 0.116 0.000 0.863 28 T HN 0.325 nan 8.240 nan 0.000 0.434 29 D N 0.132 120.416 120.400 -0.193 0.000 2.312 29 D HA -0.041 4.599 4.640 0.000 0.000 0.211 29 D C 1.786 177.872 176.300 -0.356 0.000 0.964 29 D CA 0.652 54.494 54.000 -0.264 0.000 0.877 29 D CB -0.269 40.343 40.800 -0.312 0.000 0.924 29 D HN 0.551 nan 8.370 nan 0.000 0.515 30 H N -0.445 118.498 119.070 -0.211 0.000 2.548 30 H HA 0.112 4.670 4.556 0.004 0.000 0.268 30 H C 0.296 175.537 175.328 -0.144 0.000 0.975 30 H CA 0.127 56.063 56.048 -0.187 0.000 1.195 30 H CB 0.599 30.206 29.762 -0.257 0.000 1.397 30 H HN -0.045 nan 8.280 nan 0.000 0.572 31 V N 4.557 124.435 119.914 -0.059 0.000 2.387 31 V HA 0.093 4.213 4.120 0.000 0.000 0.260 31 V C 0.338 176.426 176.094 -0.011 0.000 1.054 31 V CA 0.157 62.423 62.300 -0.056 0.000 0.967 31 V CB -0.100 31.669 31.823 -0.090 0.000 1.036 31 V HN 0.404 nan 8.190 nan 0.000 0.481 32 K N 4.640 125.037 120.400 -0.005 0.000 2.578 32 K HA 0.666 4.986 4.320 0.000 0.000 0.287 32 K C -3.342 173.263 176.600 0.009 0.000 1.010 32 K CA -2.233 54.058 56.287 0.007 0.000 0.889 32 K CB 1.551 34.049 32.500 -0.003 0.000 1.514 32 K HN 0.113 nan 8.250 nan 0.000 0.424 33 P HA 0.066 nan 4.420 nan 0.000 0.267 33 P C -0.829 176.475 177.300 0.007 0.000 1.200 33 P CA 0.454 63.560 63.100 0.011 0.000 0.772 33 P CB 0.055 31.762 31.700 0.011 0.000 0.855 34 N N -2.152 116.551 118.700 0.006 0.000 2.900 34 N HA -0.150 4.590 4.740 0.000 0.000 0.240 34 N C -0.571 174.941 175.510 0.002 0.000 0.953 34 N CA 0.218 53.271 53.050 0.004 0.000 0.950 34 N CB -1.600 36.890 38.487 0.005 0.000 1.102 34 N HN 0.113 nan 8.380 nan 0.000 0.593 35 V N 1.360 121.274 119.914 0.000 0.000 2.607 35 V HA 0.365 4.485 4.120 0.000 0.000 0.289 35 V C 1.114 177.202 176.094 -0.010 0.000 1.053 35 V CA -0.044 62.253 62.300 -0.004 0.000 0.996 35 V CB 1.476 33.296 31.823 -0.004 0.000 0.995 35 V HN 0.280 nan 8.190 nan 0.000 0.476 36 T N 0.067 114.613 114.554 -0.013 0.000 2.922 36 T HA 0.204 4.554 4.350 0.000 0.000 0.285 36 T C 1.333 176.018 174.700 -0.025 0.000 1.005 36 T CA 0.144 62.234 62.100 -0.016 0.000 1.061 36 T CB 1.320 70.179 68.868 -0.014 0.000 1.007 36 T HN 0.858 nan 8.240 nan 0.000 0.502 37 T N 0.068 114.607 114.554 -0.025 0.000 2.867 37 T HA -0.141 4.209 4.350 0.000 0.000 0.268 37 T C 1.732 176.416 174.700 -0.027 0.000 1.057 37 T CA 0.843 62.926 62.100 -0.030 0.000 1.136 37 T CB -0.596 68.259 68.868 -0.021 0.000 0.874 37 T HN 0.560 nan 8.240 nan 0.000 0.466 38 N N 2.135 120.819 118.700 -0.026 0.000 2.094 38 N HA -0.124 4.616 4.740 0.000 0.000 0.191 38 N C 2.294 177.789 175.510 -0.025 0.000 1.023 38 N CA 1.861 54.895 53.050 -0.028 0.000 0.857 38 N CB -0.561 37.907 38.487 -0.031 0.000 1.013 38 N HN 0.760 nan 8.380 nan 0.000 0.426 39 S N 0.515 116.199 115.700 -0.026 0.000 2.368 39 S HA -0.023 4.447 4.470 0.000 0.000 0.224 39 S C 2.192 176.768 174.600 -0.041 0.000 1.029 39 S CA 0.640 58.823 58.200 -0.029 0.000 0.988 39 S CB -0.679 62.505 63.200 -0.027 0.000 0.838 39 S HN 0.246 nan 8.310 nan 0.000 0.462 40 L N 1.886 123.079 121.223 -0.050 0.000 2.056 40 L HA -0.080 4.260 4.340 0.000 0.000 0.207 40 L C 2.829 179.687 176.870 -0.020 0.000 1.078 40 L CA 1.644 56.443 54.840 -0.067 0.000 0.749 40 L CB -0.975 41.027 42.059 -0.096 0.000 0.901 40 L HN 0.416 nan 8.230 nan 0.000 0.433 41 N N 0.234 118.933 118.700 -0.002 0.000 2.043 41 N HA -0.238 4.502 4.740 0.000 0.000 0.193 41 N C 1.513 177.065 175.510 0.070 0.000 1.037 41 N CA 1.883 54.955 53.050 0.037 0.000 0.851 41 N CB -0.007 38.492 38.487 0.020 0.000 1.027 41 N HN 0.201 nan 8.380 nan 0.000 0.422 42 D N 0.123 120.546 120.400 0.039 0.000 2.117 42 D HA -0.134 4.506 4.640 0.000 0.000 0.197 42 D C 2.072 178.441 176.300 0.114 0.000 0.987 42 D CA 0.804 54.842 54.000 0.063 0.000 0.829 42 D CB -0.415 40.396 40.800 0.019 0.000 0.961 42 D HN 0.357 nan 8.370 nan 0.000 0.460 43 L N 0.293 121.564 121.223 0.080 0.000 2.012 43 L HA -0.213 4.127 4.340 0.000 0.000 0.210 43 L C 2.733 179.771 176.870 0.279 0.000 1.073 43 L CA 1.019 55.950 54.840 0.151 0.000 0.748 43 L CB -0.404 41.653 42.059 -0.004 0.000 0.891 43 L HN 0.129 nan 8.230 nan 0.000 0.431 44 C N -1.496 117.938 119.300 0.224 0.000 2.446 44 C HA -0.184 4.276 4.460 0.000 0.000 0.277 44 C C 2.776 177.876 174.990 0.183 0.000 1.275 44 C CA 0.876 60.022 59.018 0.213 0.000 1.727 44 C CB -0.996 26.824 27.740 0.134 0.000 2.010 44 C HN 0.588 nan 8.230 nan 0.000 0.486 45 H N 1.669 120.791 119.070 0.086 0.000 2.319 45 H HA -0.115 4.442 4.556 0.001 0.000 0.299 45 H C 2.029 177.387 175.328 0.051 0.000 1.092 45 H CA 2.167 58.250 56.048 0.058 0.000 1.302 45 H CB -0.228 29.556 29.762 0.038 0.000 1.373 45 H HN 0.370 nan 8.280 nan 0.000 0.497 46 N N -0.268 118.506 118.700 0.122 0.000 2.244 46 N HA -0.150 4.590 4.740 0.000 0.000 0.183 46 N C 1.789 177.280 175.510 -0.033 0.000 1.016 46 N CA 1.024 54.097 53.050 0.037 0.000 0.866 46 N CB -0.545 38.004 38.487 0.103 0.000 0.980 46 N HN 0.348 nan 8.380 nan 0.000 0.430 47 F N 1.958 121.804 119.950 -0.174 0.000 2.069 47 F HA -0.107 4.417 4.527 -0.004 0.000 0.298 47 F C 2.146 177.885 175.800 -0.102 0.000 1.113 47 F CA 1.238 59.072 58.000 -0.275 0.000 1.214 47 F CB -0.306 38.322 39.000 -0.620 0.000 0.978 47 F HN -0.110 nan 8.300 nan 0.000 0.474 48 I N 0.010 120.580 120.570 0.000 0.000 2.163 48 I HA -0.352 3.818 4.170 0.000 0.000 0.243 48 I C 2.538 178.556 176.117 -0.166 0.000 1.085 48 I CA 2.004 63.244 61.300 -0.100 0.000 1.347 48 I CB -0.979 36.970 38.000 -0.085 0.000 1.044 48 I HN 0.335 nan 8.210 nan 0.000 0.408 49 T N -1.966 112.443 114.554 -0.242 0.000 2.904 49 T HA -0.117 4.233 4.350 0.000 0.000 0.267 49 T C 1.898 176.497 174.700 -0.169 0.000 1.059 49 T CA 1.110 63.077 62.100 -0.221 0.000 1.137 49 T CB -0.656 68.043 68.868 -0.280 0.000 0.879 49 T HN 0.440 nan 8.240 nan 0.000 0.467 50 S N 0.690 116.276 115.700 -0.189 0.000 2.547 50 S HA -0.069 4.402 4.470 0.000 0.000 0.235 50 S C 1.189 175.582 174.600 -0.345 0.000 0.980 50 S CA 0.434 58.489 58.200 -0.240 0.000 0.941 50 S CB -0.792 62.248 63.200 -0.267 0.000 0.763 50 S HN 0.729 nan 8.310 nan 0.000 0.532 51 H N 1.327 120.197 119.070 -0.333 0.000 2.507 51 H HA 0.385 4.940 4.556 -0.001 0.000 0.294 51 H C 0.582 175.791 175.328 -0.199 0.000 1.064 51 H CA -0.030 55.843 56.048 -0.292 0.000 1.138 51 H CB -0.305 29.244 29.762 -0.356 0.000 1.515 51 H HN 0.438 nan 8.280 nan 0.000 0.547 52 N N -0.025 118.620 118.700 -0.092 0.000 2.735 52 N HA -0.213 4.527 4.740 0.000 0.000 0.248 52 N C -0.988 174.474 175.510 -0.080 0.000 1.083 52 N CA 0.677 53.677 53.050 -0.083 0.000 0.703 52 N CB -0.918 37.526 38.487 -0.073 0.000 1.005 52 N HN 0.523 nan 8.380 nan 0.000 0.550 53 A N -0.324 122.438 122.820 -0.097 0.000 2.387 53 A HA 0.862 5.182 4.320 0.000 0.000 0.298 53 A C -0.259 177.240 177.584 -0.141 0.000 1.165 53 A CA -0.663 51.302 52.037 -0.119 0.000 0.814 53 A CB 1.193 20.118 19.000 -0.125 0.000 1.357 53 A HN 0.223 nan 8.150 nan 0.000 0.443 54 I N 1.208 121.682 120.570 -0.160 0.000 2.474 54 I HA 0.385 4.555 4.170 0.000 0.000 0.294 54 I C -2.298 173.727 176.117 -0.153 0.000 1.005 54 I CA -2.293 58.920 61.300 -0.145 0.000 1.113 54 I CB 2.646 40.564 38.000 -0.137 0.000 1.289 54 I HN 0.380 nan 8.210 nan 0.000 0.436 55 P HA 0.129 nan 4.420 nan 0.000 0.279 55 P C 0.279 177.553 177.300 -0.042 0.000 1.318 55 P CA -0.168 62.902 63.100 -0.051 0.000 0.819 55 P CB 1.396 33.133 31.700 0.062 0.000 0.927 56 A N 6.610 129.337 122.820 -0.155 0.000 1.940 56 A HA -0.095 4.225 4.320 0.000 0.000 0.219 56 A C -0.508 177.107 177.584 0.051 0.000 1.176 56 A CA 1.648 53.581 52.037 -0.173 0.000 0.631 56 A CB -2.107 16.527 19.000 -0.611 0.000 0.814 56 A HN 0.378 nan 8.150 nan 0.000 0.446 57 P HA -0.014 nan 4.420 nan 0.000 0.223 57 P C 0.425 177.890 177.300 0.275 0.000 1.151 57 P CA 0.190 63.369 63.100 0.132 0.000 0.787 57 P CB -0.128 31.536 31.700 -0.061 0.000 0.788 58 L N 0.889 122.252 121.223 0.233 0.000 2.654 58 L HA 0.045 4.385 4.340 0.000 0.000 0.271 58 L C 0.696 177.700 176.870 0.224 0.000 1.169 58 L CA 0.627 55.600 54.840 0.222 0.000 0.947 58 L CB -1.586 40.578 42.059 0.174 0.000 1.232 58 L HN 0.028 nan 8.230 nan 0.000 0.486 59 N N 3.040 121.868 118.700 0.213 0.000 2.753 59 N HA -0.337 4.403 4.740 0.000 0.000 0.251 59 N C -0.618 175.047 175.510 0.259 0.000 1.097 59 N CA 1.151 54.316 53.050 0.192 0.000 0.786 59 N CB -1.746 36.819 38.487 0.131 0.000 1.137 59 N HN 0.629 nan 8.380 nan 0.000 0.566 60 Y N 2.013 122.440 120.300 0.211 0.000 2.537 60 Y HA 0.196 4.746 4.550 -0.001 0.000 0.339 60 Y C 0.999 177.090 175.900 0.319 0.000 1.066 60 Y CA 0.366 58.612 58.100 0.243 0.000 1.357 60 Y CB 0.150 38.768 38.460 0.262 0.000 1.175 60 Y HN 0.165 nan 8.280 nan 0.000 0.525 61 K N 4.615 124.889 120.400 -0.211 0.000 3.012 61 K HA -0.282 4.038 4.320 0.000 0.000 0.259 61 K C 1.000 177.771 176.600 0.285 0.000 0.989 61 K CA 0.848 57.121 56.287 -0.023 0.000 0.728 61 K CB -1.646 30.793 32.500 -0.102 0.000 1.260 61 K HN 1.245 nan 8.250 nan 0.000 0.480 62 G N 0.036 108.980 108.800 0.240 0.000 2.199 62 G HA2 -0.366 3.594 3.960 0.000 0.000 0.254 62 G HA3 -0.366 3.594 3.960 0.000 0.000 0.254 62 G C 0.181 175.251 174.900 0.283 0.000 0.982 62 G CA 0.102 45.355 45.100 0.255 0.000 0.632 62 G HN 0.428 nan 8.290 nan 0.000 0.529 63 F N 3.373 123.383 119.950 0.099 0.000 2.580 63 F HA 0.323 4.850 4.527 0.001 0.000 0.398 63 F C -0.258 175.448 175.800 -0.156 0.000 1.023 63 F CA -0.274 57.516 58.000 -0.349 0.000 1.188 63 F CB 0.987 39.525 39.000 -0.769 0.000 1.005 63 F HN 0.013 nan 8.300 nan 0.000 0.546 64 P HA 0.041 nan 4.420 nan 0.000 0.257 64 P C -0.634 176.471 177.300 -0.325 0.000 1.281 64 P CA 0.601 63.484 63.100 -0.362 0.000 0.826 64 P CB 0.411 31.916 31.700 -0.325 0.000 1.237 65 K N -1.326 118.844 120.400 -0.382 0.000 2.439 65 K HA 0.431 4.751 4.320 0.000 0.000 0.260 65 K C 0.734 177.465 176.600 0.218 0.000 1.032 65 K CA -0.698 55.533 56.287 -0.092 0.000 0.882 65 K CB 1.006 33.417 32.500 -0.148 0.000 1.420 65 K HN -0.374 nan 8.250 nan 0.000 0.455 66 S N -0.095 115.715 115.700 0.184 0.000 2.503 66 S HA 0.214 4.684 4.470 0.000 0.000 0.215 66 S C 0.886 175.595 174.600 0.182 0.000 1.003 66 S CA -0.170 58.159 58.200 0.214 0.000 0.910 66 S CB -0.122 63.245 63.200 0.277 0.000 0.790 66 S HN 0.549 nan 8.310 nan 0.000 0.514 67 I N -2.627 118.063 120.570 0.200 0.000 3.074 67 I HA 0.653 4.823 4.170 0.000 0.000 0.310 67 I C -1.365 174.869 176.117 0.196 0.000 1.153 67 I CA -1.243 60.136 61.300 0.131 0.000 0.993 67 I CB 1.751 39.800 38.000 0.082 0.000 1.237 67 I HN -0.204 nan 8.210 nan 0.000 0.443 68 C N 1.754 121.101 119.300 0.077 0.000 2.358 68 C HA 0.809 5.269 4.460 0.000 0.000 0.342 68 C C 0.277 175.316 174.990 0.082 0.000 1.234 68 C CA -0.202 58.889 59.018 0.122 0.000 1.969 68 C CB 0.982 28.733 27.740 0.019 0.000 2.346 68 C HN 0.842 nan 8.230 nan 0.000 0.525 69 T N -0.130 114.476 114.554 0.086 0.000 2.890 69 T HA 0.546 4.896 4.350 0.000 0.000 0.295 69 T C -0.720 173.992 174.700 0.021 0.000 0.993 69 T CA -0.309 61.806 62.100 0.027 0.000 0.979 69 T CB 0.969 69.839 68.868 0.003 0.000 0.967 69 T HN 0.512 nan 8.240 nan 0.000 0.441 70 S N 3.467 119.166 115.700 -0.003 0.000 2.566 70 S HA 0.542 5.012 4.470 0.000 0.000 0.324 70 S C -0.172 174.407 174.600 -0.034 0.000 1.081 70 S CA -0.714 57.471 58.200 -0.025 0.000 1.105 70 S CB 0.258 63.432 63.200 -0.043 0.000 0.981 70 S HN 0.713 nan 8.310 nan 0.000 0.464 71 I N 4.017 124.561 120.570 -0.044 0.000 2.336 71 I HA 0.319 4.490 4.170 0.000 0.000 0.292 71 I C 0.695 176.793 176.117 -0.032 0.000 0.991 71 I CA -0.293 60.993 61.300 -0.023 0.000 1.227 71 I CB 0.796 38.791 38.000 -0.009 0.000 1.366 71 I HN 0.600 nan 8.210 nan 0.000 0.466 72 N N 3.612 122.321 118.700 0.015 0.000 1.629 72 N HA -0.345 4.395 4.740 0.000 0.000 0.153 72 N C 1.218 176.767 175.510 0.066 0.000 0.652 72 N CA 2.213 55.301 53.050 0.064 0.000 1.156 72 N CB -0.851 37.713 38.487 0.129 0.000 1.324 72 N HN 0.872 nan 8.380 nan 0.000 0.449 73 H N 1.565 120.642 119.070 0.013 0.000 2.559 73 H HA 0.227 4.783 4.556 0.000 0.000 0.273 73 H C 0.351 175.682 175.328 0.005 0.000 1.000 73 H CA 0.607 56.661 56.048 0.011 0.000 1.195 73 H CB -0.541 29.228 29.762 0.013 0.000 1.368 73 H HN 0.187 nan 8.280 nan 0.000 0.592 74 V N 2.431 122.129 119.914 -0.361 0.000 2.479 74 V HA -0.066 4.054 4.120 0.000 0.000 0.281 74 V C 1.540 177.557 176.094 -0.128 0.000 1.031 74 V CA -0.080 62.067 62.300 -0.254 0.000 1.038 74 V CB 1.426 33.123 31.823 -0.210 0.000 0.981 74 V HN 0.160 nan 8.190 nan 0.000 0.478 75 V N 4.163 124.007 119.914 -0.117 0.000 2.379 75 V HA -0.017 4.103 4.120 0.000 0.000 0.243 75 V C 0.784 176.781 176.094 -0.163 0.000 1.035 75 V CA 1.558 63.794 62.300 -0.107 0.000 1.035 75 V CB 0.290 32.056 31.823 -0.094 0.000 0.673 75 V HN 1.095 nan 8.190 nan 0.000 0.457 76 C N -2.978 116.182 119.300 -0.233 0.000 3.292 76 C HA 0.551 5.011 4.460 0.000 0.000 0.338 76 C C 0.226 175.093 174.990 -0.205 0.000 1.323 76 C CA -0.695 58.137 59.018 -0.310 0.000 1.232 76 C CB 0.653 28.040 27.740 -0.589 0.000 1.517 76 C HN 0.716 nan 8.230 nan 0.000 0.470 77 H N -0.709 118.349 119.070 -0.021 0.000 2.899 77 H HA -0.114 4.442 4.556 -0.000 0.000 0.282 77 H C 0.972 176.403 175.328 0.172 0.000 1.198 77 H CA 0.585 56.669 56.048 0.059 0.000 1.140 77 H CB -1.313 28.567 29.762 0.196 0.000 1.317 77 H HN 1.275 nan 8.280 nan 0.000 0.375 78 G N 0.617 109.532 108.800 0.191 0.000 2.491 78 G HA2 0.372 4.332 3.960 0.000 0.000 0.238 78 G HA3 0.372 4.332 3.960 0.000 0.000 0.238 78 G C 0.205 175.238 174.900 0.223 0.000 1.277 78 G CA -0.306 44.888 45.100 0.155 0.000 0.851 78 G HN 0.324 nan 8.290 nan 0.000 0.573 79 I N 3.116 123.763 120.570 0.128 0.000 2.321 79 I HA 0.212 4.382 4.170 0.000 0.000 0.291 79 I C -1.964 174.139 176.117 -0.022 0.000 0.998 79 I CA -2.018 59.283 61.300 0.001 0.000 1.227 79 I CB 2.175 40.072 38.000 -0.170 0.000 1.368 79 I HN 0.249 nan 8.210 nan 0.000 0.466 80 P HA -0.001 nan 4.420 nan 0.000 0.265 80 P C -1.205 176.066 177.300 -0.050 0.000 1.187 80 P CA 0.258 63.344 63.100 -0.025 0.000 0.766 80 P CB 0.338 32.026 31.700 -0.020 0.000 0.820 81 N N 0.368 119.048 118.700 -0.033 0.000 3.344 81 N HA 0.233 4.973 4.740 0.000 0.000 0.296 81 N C -0.472 175.023 175.510 -0.024 0.000 1.571 81 N CA -0.666 52.364 53.050 -0.033 0.000 0.844 81 N CB -0.184 38.288 38.487 -0.025 0.000 1.718 81 N HN 0.203 nan 8.380 nan 0.000 0.589 82 D N -1.425 118.963 120.400 -0.019 0.000 2.339 82 D HA 0.062 4.702 4.640 0.000 0.000 0.217 82 D C -0.572 175.724 176.300 -0.008 0.000 1.050 82 D CA 0.186 54.178 54.000 -0.014 0.000 0.856 82 D CB -0.121 40.671 40.800 -0.014 0.000 0.922 82 D HN 0.430 nan 8.370 nan 0.000 0.518 83 K N 1.484 121.881 120.400 -0.005 0.000 2.368 83 K HA 0.262 4.583 4.320 0.000 0.000 0.282 83 K C -2.456 174.145 176.600 0.000 0.000 1.035 83 K CA -1.518 54.770 56.287 0.001 0.000 0.973 83 K CB 0.610 33.114 32.500 0.006 0.000 0.957 83 K HN 0.067 nan 8.250 nan 0.000 0.474 84 P HA 0.075 nan 4.420 nan 0.000 0.276 84 P C -0.435 176.869 177.300 0.006 0.000 1.230 84 P CA -0.249 62.853 63.100 0.003 0.000 0.776 84 P CB 0.516 32.219 31.700 0.004 0.000 0.888 85 L N 3.086 124.312 121.223 0.004 0.000 2.467 85 L HA 0.162 4.502 4.340 0.000 0.000 0.270 85 L C 0.985 177.863 176.870 0.014 0.000 1.205 85 L CA 0.370 55.215 54.840 0.010 0.000 0.828 85 L CB -0.016 42.047 42.059 0.006 0.000 1.101 85 L HN 0.291 nan 8.230 nan 0.000 0.479 86 K N 1.395 121.807 120.400 0.019 0.000 2.259 86 K HA 0.263 4.583 4.320 0.000 0.000 0.249 86 K C -0.627 175.985 176.600 0.020 0.000 0.942 86 K CA -1.111 55.187 56.287 0.018 0.000 0.816 86 K CB 1.365 33.876 32.500 0.019 0.000 1.155 86 K HN 0.354 nan 8.250 nan 0.000 0.428 87 N N 0.877 119.587 118.700 0.015 0.000 2.301 87 N HA -0.059 4.681 4.740 0.000 0.000 0.267 87 N C 0.831 176.348 175.510 0.011 0.000 1.304 87 N CA 2.152 55.210 53.050 0.013 0.000 0.851 87 N CB 0.143 38.634 38.487 0.007 0.000 1.070 87 N HN 0.795 nan 8.380 nan 0.000 0.483 88 G N 2.229 111.035 108.800 0.011 0.000 2.213 88 G HA2 -0.236 3.724 3.960 0.000 0.000 0.226 88 G HA3 -0.236 3.724 3.960 0.000 0.000 0.226 88 G C -0.208 174.704 174.900 0.021 0.000 0.992 88 G CA 0.083 45.184 45.100 0.001 0.000 0.632 88 G HN 0.659 nan 8.290 nan 0.000 0.511 89 D N 1.008 121.431 120.400 0.038 0.000 2.368 89 D HA 0.522 5.162 4.640 0.000 0.000 0.240 89 D C 1.192 177.541 176.300 0.081 0.000 1.169 89 D CA 0.572 54.604 54.000 0.053 0.000 0.906 89 D CB 1.002 41.831 40.800 0.048 0.000 1.187 89 D HN 0.813 nan 8.370 nan 0.000 0.435 90 I N -1.987 118.634 120.570 0.085 0.000 2.603 90 I HA 0.681 4.851 4.170 0.000 0.000 0.300 90 I C -0.883 175.278 176.117 0.073 0.000 1.017 90 I CA -0.999 60.370 61.300 0.114 0.000 1.098 90 I CB 2.138 40.212 38.000 0.124 0.000 1.279 90 I HN 0.048 nan 8.210 nan 0.000 0.437 91 V N 5.036 124.999 119.914 0.082 0.000 2.733 91 V HA 0.418 4.538 4.120 0.000 0.000 0.306 91 V C -1.170 174.960 176.094 0.061 0.000 1.084 91 V CA -0.468 61.859 62.300 0.046 0.000 0.905 91 V CB 1.974 33.808 31.823 0.019 0.000 1.010 91 V HN 0.962 nan 8.190 nan 0.000 0.424 92 N N 6.448 125.150 118.700 0.003 0.000 2.434 92 N HA 0.427 5.167 4.740 0.000 0.000 0.272 92 N C -1.009 174.509 175.510 0.013 0.000 1.040 92 N CA -0.304 52.736 53.050 -0.016 0.000 0.956 92 N CB 1.282 39.720 38.487 -0.082 0.000 1.108 92 N HN 0.710 nan 8.380 nan 0.000 0.481 93 I N 2.206 122.818 120.570 0.070 0.000 2.339 93 I HA 0.157 4.327 4.170 0.000 0.000 0.290 93 I C -0.339 175.808 176.117 0.051 0.000 0.994 93 I CA -0.742 60.563 61.300 0.010 0.000 1.191 93 I CB 1.425 39.338 38.000 -0.146 0.000 1.343 93 I HN 0.389 nan 8.210 nan 0.000 0.458 94 D N 6.408 126.830 120.400 0.035 0.000 2.408 94 D HA 0.480 5.120 4.640 0.000 0.000 0.243 94 D C -1.138 175.195 176.300 0.054 0.000 1.075 94 D CA -0.245 53.787 54.000 0.053 0.000 0.832 94 D CB 2.032 42.869 40.800 0.060 0.000 1.162 94 D HN 0.093 nan 8.370 nan 0.000 0.515 95 V N 3.134 123.085 119.914 0.063 0.000 2.604 95 V HA 0.594 4.714 4.120 0.000 0.000 0.305 95 V C -0.069 176.046 176.094 0.035 0.000 1.043 95 V CA -0.490 61.837 62.300 0.045 0.000 0.888 95 V CB 2.230 34.081 31.823 0.046 0.000 0.995 95 V HN 0.655 nan 8.190 nan 0.000 0.429 96 T N 3.780 118.319 114.554 -0.025 0.000 2.881 96 T HA 0.548 4.898 4.350 0.000 0.000 0.291 96 T C -0.573 174.017 174.700 -0.184 0.000 0.990 96 T CA -0.417 61.608 62.100 -0.126 0.000 0.976 96 T CB 1.565 70.243 68.868 -0.316 0.000 0.970 96 T HN 0.711 nan 8.240 nan 0.000 0.438 97 V N 1.676 121.485 119.914 -0.174 0.000 2.732 97 V HA 0.778 4.898 4.120 0.000 0.000 0.310 97 V C -0.605 175.283 176.094 -0.342 0.000 1.053 97 V CA -1.028 61.145 62.300 -0.210 0.000 0.957 97 V CB 1.388 33.129 31.823 -0.137 0.000 1.018 97 V HN 0.848 nan 8.190 nan 0.000 0.452 98 I N 4.438 124.768 120.570 -0.400 0.000 2.382 98 I HA 0.487 4.657 4.170 0.000 0.000 0.285 98 I C -0.930 175.016 176.117 -0.284 0.000 1.007 98 I CA -0.424 60.554 61.300 -0.536 0.000 1.142 98 I CB 1.570 39.149 38.000 -0.702 0.000 1.289 98 I HN 0.517 nan 8.210 nan 0.000 0.453 99 L N 6.758 127.871 121.223 -0.184 0.000 2.343 99 L HA 0.467 4.807 4.340 0.000 0.000 0.278 99 L C 0.193 177.065 176.870 0.003 0.000 0.996 99 L CA 0.160 54.947 54.840 -0.087 0.000 0.831 99 L CB 0.989 43.004 42.059 -0.074 0.000 1.232 99 L HN 0.577 nan 8.230 nan 0.000 0.413 100 D N 4.280 124.678 120.400 -0.002 0.000 2.792 100 D HA -0.196 4.444 4.640 0.000 0.000 0.231 100 D C 1.101 177.446 176.300 0.075 0.000 1.160 100 D CA 1.881 55.916 54.000 0.059 0.000 0.697 100 D CB -0.937 39.934 40.800 0.118 0.000 1.070 100 D HN 1.334 nan 8.370 nan 0.000 0.426 101 G N -2.449 106.309 108.800 -0.070 0.000 2.157 101 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 101 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 101 G C 0.073 174.778 174.900 -0.325 0.000 0.979 101 G CA 0.218 45.194 45.100 -0.206 0.000 0.650 101 G HN 0.311 nan 8.290 nan 0.000 0.529 102 W N -0.400 120.812 121.300 -0.146 0.000 2.606 102 W HA 0.756 5.415 4.660 -0.001 0.000 0.332 102 W C -0.205 176.196 176.519 -0.198 0.000 1.052 102 W CA -1.249 56.044 57.345 -0.086 0.000 1.223 102 W CB 0.929 30.316 29.460 -0.122 0.000 1.383 102 W HN 0.062 nan 8.180 nan 0.000 0.524 103 Y N 1.655 121.984 120.300 0.048 0.000 2.330 103 Y HA 0.605 5.156 4.550 0.001 0.000 0.336 103 Y C 0.782 176.630 175.900 -0.087 0.000 1.036 103 Y CA -0.977 57.066 58.100 -0.096 0.000 1.125 103 Y CB 1.487 39.849 38.460 -0.163 0.000 1.194 103 Y HN 0.457 nan 8.280 nan 0.000 0.469 104 G N 2.319 111.117 108.800 -0.002 0.000 2.544 104 G HA2 0.439 4.399 3.960 0.000 0.000 0.313 104 G HA3 0.439 4.399 3.960 0.000 0.000 0.313 104 G C -1.813 173.100 174.900 0.023 0.000 1.316 104 G CA -0.484 44.616 45.100 -0.000 0.000 0.944 104 G HN 0.473 nan 8.290 nan 0.000 0.489 105 D N 0.585 121.036 120.400 0.085 0.000 2.620 105 D HA 0.650 5.290 4.640 0.000 0.000 0.252 105 D C -0.722 175.663 176.300 0.141 0.000 1.207 105 D CA -0.240 53.836 54.000 0.127 0.000 0.884 105 D CB 2.153 43.089 40.800 0.228 0.000 1.262 105 D HN 0.353 nan 8.370 nan 0.000 0.552 106 T N 1.086 115.714 114.554 0.123 0.000 2.942 106 T HA 0.640 4.990 4.350 0.000 0.000 0.327 106 T C -1.671 173.077 174.700 0.079 0.000 1.360 106 T CA -0.425 61.740 62.100 0.108 0.000 1.055 106 T CB 0.926 69.881 68.868 0.146 0.000 1.261 106 T HN 0.405 nan 8.240 nan 0.000 0.485 107 S N 3.466 119.190 115.700 0.039 0.000 2.588 107 S HA 0.882 5.352 4.470 0.000 0.000 0.275 107 S C -1.133 173.425 174.600 -0.069 0.000 1.130 107 S CA -0.932 57.274 58.200 0.011 0.000 0.855 107 S CB 2.359 65.559 63.200 -0.000 0.000 1.116 107 S HN 0.904 nan 8.310 nan 0.000 0.472 108 R N 0.787 121.203 120.500 -0.140 0.000 2.707 108 R HA 0.521 4.861 4.340 0.000 0.000 0.272 108 R C -1.071 174.871 176.300 -0.597 0.000 1.011 108 R CA -0.901 54.935 56.100 -0.440 0.000 0.893 108 R CB 1.576 31.722 30.300 -0.256 0.000 1.233 108 R HN 0.668 nan 8.270 nan 0.000 0.464 109 M N 2.533 121.480 119.600 -1.089 0.000 2.250 109 M HA 0.298 4.778 4.480 0.000 0.000 0.344 109 M C -0.931 175.044 176.300 -0.541 0.000 1.150 109 M CA 0.185 55.134 55.300 -0.586 0.000 1.147 109 M CB 0.486 32.774 32.600 -0.519 0.000 1.498 109 M HN 0.487 nan 8.290 nan 0.000 0.461 110 Y N 0.638 120.822 120.300 -0.194 0.000 2.477 110 Y HA 0.440 4.992 4.550 0.004 0.000 0.347 110 Y C -0.730 175.162 175.900 -0.013 0.000 0.981 110 Y CA -0.990 57.014 58.100 -0.159 0.000 1.033 110 Y CB 1.528 39.926 38.460 -0.103 0.000 1.245 110 Y HN 0.408 nan 8.280 nan 0.000 0.455 111 Y N 1.545 121.904 120.300 0.098 0.000 2.319 111 Y HA 0.404 4.954 4.550 -0.000 0.000 0.328 111 Y C -0.027 175.911 175.900 0.064 0.000 1.133 111 Y CA -1.560 56.576 58.100 0.060 0.000 1.265 111 Y CB 0.665 39.143 38.460 0.031 0.000 1.218 111 Y HN 0.205 nan 8.280 nan 0.000 0.508 112 V N 3.866 123.904 119.914 0.205 0.000 2.328 112 V HA 0.593 4.713 4.120 0.000 0.000 0.278 112 V C 0.764 176.905 176.094 0.079 0.000 1.021 112 V CA -0.102 62.266 62.300 0.112 0.000 0.838 112 V CB 0.378 32.244 31.823 0.072 0.000 0.999 112 V HN 1.117 nan 8.190 nan 0.000 0.447 113 G N 5.466 114.308 108.800 0.068 0.000 2.556 113 G HA2 -0.211 3.749 3.960 0.000 0.000 0.283 113 G HA3 -0.211 3.749 3.960 0.000 0.000 0.283 113 G C -0.341 174.574 174.900 0.025 0.000 1.177 113 G CA 0.218 45.341 45.100 0.038 0.000 0.978 113 G HN 0.653 nan 8.290 nan 0.000 0.554 114 D N 0.936 121.331 120.400 -0.009 0.000 2.274 114 D HA 0.518 5.158 4.640 0.000 0.000 0.239 114 D C 0.132 176.375 176.300 -0.095 0.000 1.104 114 D CA -0.132 53.836 54.000 -0.053 0.000 0.840 114 D CB 1.791 42.567 40.800 -0.040 0.000 1.100 114 D HN 0.372 nan 8.370 nan 0.000 0.477 115 V N 1.621 121.410 119.914 -0.209 0.000 2.547 115 V HA 0.576 4.696 4.120 0.000 0.000 0.299 115 V C 0.668 176.637 176.094 -0.208 0.000 1.040 115 V CA -0.828 61.325 62.300 -0.244 0.000 0.913 115 V CB 1.663 33.222 31.823 -0.440 0.000 0.992 115 V HN 0.688 nan 8.190 nan 0.000 0.449 116 A N 3.107 125.856 122.820 -0.119 0.000 2.296 116 A HA 0.465 4.785 4.320 0.000 0.000 0.264 116 A C 1.129 178.670 177.584 -0.072 0.000 1.097 116 A CA -0.174 51.818 52.037 -0.075 0.000 0.811 116 A CB 0.041 19.020 19.000 -0.034 0.000 1.072 116 A HN 0.835 nan 8.150 nan 0.000 0.495 117 I N -0.301 120.247 120.570 -0.036 0.000 2.208 117 I HA -0.192 3.978 4.170 0.000 0.000 0.245 117 I C 2.147 178.280 176.117 0.026 0.000 1.097 117 I CA 1.868 63.163 61.300 -0.009 0.000 1.363 117 I CB -0.331 37.674 38.000 0.007 0.000 1.051 117 I HN 0.745 nan 8.210 nan 0.000 0.413 118 K N 0.139 120.562 120.400 0.037 0.000 2.057 118 K HA -0.065 4.255 4.320 0.000 0.000 0.206 118 K C -0.302 176.347 176.600 0.082 0.000 1.050 118 K CA 1.580 57.915 56.287 0.080 0.000 0.935 118 K CB -1.293 31.255 32.500 0.080 0.000 0.715 118 K HN 0.342 nan 8.250 nan 0.000 0.439 119 P HA -0.154 nan 4.420 nan 0.000 0.215 119 P C 0.700 178.042 177.300 0.070 0.000 1.153 119 P CA 1.369 64.497 63.100 0.047 0.000 0.853 119 P CB 0.076 31.792 31.700 0.028 0.000 0.788 120 K N -0.407 120.020 120.400 0.044 0.000 2.026 120 K HA -0.166 4.154 4.320 0.000 0.000 0.208 120 K C 2.556 179.234 176.600 0.130 0.000 1.048 120 K CA 1.999 58.348 56.287 0.102 0.000 0.929 120 K CB -0.549 31.959 32.500 0.013 0.000 0.713 120 K HN -0.024 nan 8.250 nan 0.000 0.439 121 R N 1.400 121.970 120.500 0.118 0.000 2.091 121 R HA -0.129 4.211 4.340 0.000 0.000 0.238 121 R C 2.176 178.551 176.300 0.125 0.000 1.136 121 R CA 1.867 58.065 56.100 0.163 0.000 0.959 121 R CB -1.559 28.870 30.300 0.214 0.000 0.856 121 R HN 0.241 nan 8.270 nan 0.000 0.437 122 L N 0.435 121.662 121.223 0.007 0.000 2.012 122 L HA -0.036 4.304 4.340 0.000 0.000 0.210 122 L C 2.431 179.227 176.870 -0.124 0.000 1.073 122 L CA 1.922 56.565 54.840 -0.329 0.000 0.748 122 L CB -0.350 41.550 42.059 -0.264 0.000 0.891 122 L HN 0.458 nan 8.230 nan 0.000 0.431 123 I N -0.869 119.735 120.570 0.057 0.000 2.226 123 I HA -0.284 3.886 4.170 0.000 0.000 0.245 123 I C 2.547 178.791 176.117 0.212 0.000 1.100 123 I CA 1.321 62.742 61.300 0.201 0.000 1.374 123 I CB -0.270 37.887 38.000 0.262 0.000 1.057 123 I HN 0.409 nan 8.210 nan 0.000 0.413 124 Q N 0.847 120.732 119.800 0.140 0.000 2.020 124 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 124 Q C 2.164 178.227 176.000 0.106 0.000 0.982 124 Q CA 2.025 57.892 55.803 0.107 0.000 0.838 124 Q CB -0.441 28.361 28.738 0.106 0.000 0.899 124 Q HN 0.330 nan 8.270 nan 0.000 0.423 125 V N 0.306 120.286 119.914 0.111 0.000 2.332 125 V HA -0.309 3.811 4.120 0.000 0.000 0.248 125 V C 2.190 178.351 176.094 0.111 0.000 1.055 125 V CA 2.226 64.613 62.300 0.144 0.000 1.038 125 V CB -1.143 30.802 31.823 0.203 0.000 0.651 125 V HN 0.490 nan 8.190 nan 0.000 0.450 126 T N -0.830 113.767 114.554 0.072 0.000 2.708 126 T HA -0.269 4.081 4.350 0.000 0.000 0.266 126 T C 1.756 176.474 174.700 0.030 0.000 1.037 126 T CA 2.190 64.354 62.100 0.107 0.000 1.146 126 T CB -0.459 68.533 68.868 0.206 0.000 0.865 126 T HN 0.559 nan 8.240 nan 0.000 0.435 127 Y N 2.428 122.589 120.300 -0.232 0.000 2.128 127 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 127 Y C 2.093 177.753 175.900 -0.399 0.000 1.154 127 Y CA 1.669 59.357 58.100 -0.687 0.000 1.149 127 Y CB -0.449 37.409 38.460 -1.004 0.000 0.976 127 Y HN 0.149 nan 8.280 nan 0.000 0.505 128 D N -0.060 120.170 120.400 -0.284 0.000 2.144 128 D HA -0.140 4.500 4.640 0.000 0.000 0.200 128 D C 2.270 178.186 176.300 -0.641 0.000 0.978 128 D CA 1.321 55.051 54.000 -0.450 0.000 0.833 128 D CB -0.528 40.067 40.800 -0.342 0.000 0.961 128 D HN 0.497 nan 8.370 nan 0.000 0.470 129 A N 1.236 123.820 122.820 -0.393 0.000 1.902 129 A HA -0.159 4.161 4.320 0.000 0.000 0.217 129 A C 2.205 179.647 177.584 -0.236 0.000 1.181 129 A CA 1.522 53.415 52.037 -0.241 0.000 0.623 129 A CB -0.648 18.391 19.000 0.065 0.000 0.818 129 A HN 0.220 nan 8.150 nan 0.000 0.443 130 M N -1.194 118.258 119.600 -0.246 0.000 2.082 130 M HA -0.207 4.274 4.480 0.000 0.000 0.258 130 M C 1.922 178.031 176.300 -0.318 0.000 1.069 130 M CA 2.046 57.205 55.300 -0.234 0.000 1.102 130 M CB -0.251 32.200 32.600 -0.249 0.000 1.336 130 M HN 0.317 nan 8.290 nan 0.000 0.404 131 M N 0.453 119.766 119.600 -0.479 0.000 2.159 131 M HA -0.158 4.322 4.480 0.000 0.000 0.263 131 M C 1.914 178.008 176.300 -0.344 0.000 1.063 131 M CA 1.522 56.558 55.300 -0.440 0.000 1.110 131 M CB -1.382 30.919 32.600 -0.499 0.000 1.374 131 M HN 0.177 nan 8.290 nan 0.000 0.411 132 K N 0.144 120.335 120.400 -0.348 0.000 2.063 132 K HA -0.063 4.257 4.320 0.000 0.000 0.208 132 K C 2.151 178.653 176.600 -0.162 0.000 1.048 132 K CA 1.620 57.760 56.287 -0.245 0.000 0.928 132 K CB -1.362 30.986 32.500 -0.252 0.000 0.713 132 K HN 0.475 nan 8.250 nan 0.000 0.442 133 G N 1.340 110.048 108.800 -0.153 0.000 2.421 133 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 133 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 133 G C 1.749 176.568 174.900 -0.137 0.000 1.171 133 G CA 0.750 45.792 45.100 -0.096 0.000 0.775 133 G HN 0.235 nan 8.290 nan 0.000 0.543 134 I N 0.542 120.963 120.570 -0.249 0.000 2.226 134 I HA -0.138 4.032 4.170 0.000 0.000 0.245 134 I C 2.679 178.396 176.117 -0.667 0.000 1.100 134 I CA 1.194 62.223 61.300 -0.451 0.000 1.374 134 I CB -0.248 37.413 38.000 -0.565 0.000 1.057 134 I HN 0.235 nan 8.210 nan 0.000 0.413 135 E N 0.258 120.158 120.200 -0.500 0.000 2.333 135 E HA -0.170 4.180 4.350 0.000 0.000 0.198 135 E C 2.112 178.674 176.600 -0.063 0.000 1.007 135 E CA 1.262 57.486 56.400 -0.293 0.000 0.845 135 E CB -0.022 29.604 29.700 -0.124 0.000 0.766 135 E HN 0.542 nan 8.360 nan 0.000 0.507 136 V N -1.678 118.200 119.914 -0.059 0.000 3.380 136 V HA 0.020 4.140 4.120 0.000 0.000 0.268 136 V C 0.924 177.061 176.094 0.072 0.000 1.168 136 V CA 0.065 62.382 62.300 0.027 0.000 1.156 136 V CB -0.209 31.635 31.823 0.035 0.000 0.785 136 V HN -0.146 nan 8.190 nan 0.000 0.487 137 V N 4.151 124.105 119.914 0.066 0.000 2.479 137 V HA 0.502 4.622 4.120 0.000 0.000 0.281 137 V C 0.422 176.654 176.094 0.231 0.000 1.031 137 V CA 0.421 62.819 62.300 0.164 0.000 1.038 137 V CB -0.110 31.809 31.823 0.161 0.000 0.981 137 V HN 0.983 nan 8.190 nan 0.000 0.478 138 R N 4.043 124.653 120.500 0.184 0.000 2.765 138 R HA 0.493 4.833 4.340 0.000 0.000 0.277 138 R C -3.382 172.995 176.300 0.128 0.000 1.028 138 R CA -1.919 54.273 56.100 0.153 0.000 0.860 138 R CB 0.849 31.219 30.300 0.118 0.000 1.270 138 R HN 0.271 nan 8.270 nan 0.000 0.484 139 P HA 0.070 nan 4.420 nan 0.000 0.265 139 P C 0.585 177.926 177.300 0.068 0.000 1.193 139 P CA 1.848 65.002 63.100 0.090 0.000 0.765 139 P CB 0.784 32.529 31.700 0.074 0.000 0.823 140 G N 1.597 110.433 108.800 0.060 0.000 2.268 140 G HA2 -0.219 3.741 3.960 0.000 0.000 0.240 140 G HA3 -0.219 3.741 3.960 0.000 0.000 0.240 140 G C 0.534 175.458 174.900 0.040 0.000 1.010 140 G CA 0.060 45.185 45.100 0.043 0.000 0.618 140 G HN 0.847 nan 8.290 nan 0.000 0.516 141 A N 0.461 123.314 122.820 0.054 0.000 2.386 141 A HA 0.581 4.901 4.320 0.000 0.000 0.246 141 A C 0.547 178.150 177.584 0.032 0.000 1.089 141 A CA 0.592 52.657 52.037 0.046 0.000 0.790 141 A CB 0.366 19.407 19.000 0.068 0.000 1.042 141 A HN 0.308 nan 8.150 nan 0.000 0.497 142 K N 0.719 121.126 120.400 0.011 0.000 2.156 142 K HA 0.342 4.662 4.320 0.000 0.000 0.250 142 K C 0.713 177.296 176.600 -0.027 0.000 0.955 142 K CA -0.869 55.412 56.287 -0.010 0.000 0.855 142 K CB 1.378 33.865 32.500 -0.022 0.000 1.101 142 K HN 0.498 nan 8.250 nan 0.000 0.434 143 L N 2.228 123.416 121.223 -0.057 0.000 2.013 143 L HA -0.152 4.188 4.340 0.000 0.000 0.212 143 L C 1.933 178.748 176.870 -0.091 0.000 1.073 143 L CA 2.388 57.163 54.840 -0.108 0.000 0.753 143 L CB -0.846 41.134 42.059 -0.131 0.000 0.890 143 L HN 0.995 nan 8.230 nan 0.000 0.432 144 G N -1.703 107.055 108.800 -0.070 0.000 2.470 144 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 144 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 144 G C 1.208 176.108 174.900 0.001 0.000 1.121 144 G CA 0.777 45.845 45.100 -0.054 0.000 0.766 144 G HN 0.402 nan 8.290 nan 0.000 0.553 145 D N 0.840 121.241 120.400 0.003 0.000 2.149 145 D HA -0.106 4.534 4.640 0.000 0.000 0.198 145 D C 2.500 178.848 176.300 0.079 0.000 0.990 145 D CA 0.546 54.576 54.000 0.049 0.000 0.839 145 D CB -0.128 40.690 40.800 0.029 0.000 0.948 145 D HN 0.412 nan 8.370 nan 0.000 0.460 146 I N 0.941 121.526 120.570 0.025 0.000 2.142 146 I HA -0.169 4.001 4.170 0.000 0.000 0.240 146 I C 2.656 178.786 176.117 0.023 0.000 1.078 146 I CA 1.458 62.766 61.300 0.014 0.000 1.343 146 I CB -0.692 37.297 38.000 -0.018 0.000 1.046 146 I HN 0.011 nan 8.210 nan 0.000 0.405 147 G N -0.039 108.761 108.800 0.000 0.000 2.446 147 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 147 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 147 G C 1.689 176.633 174.900 0.074 0.000 1.168 147 G CA 0.926 46.025 45.100 -0.002 0.000 0.771 147 G HN 0.375 nan 8.290 nan 0.000 0.551 148 Y N 2.024 122.321 120.300 -0.004 0.000 2.151 148 Y HA -0.107 4.443 4.550 0.000 0.000 0.284 148 Y C 2.948 178.877 175.900 0.049 0.000 1.166 148 Y CA 1.761 59.878 58.100 0.028 0.000 1.163 148 Y CB -0.330 38.139 38.460 0.016 0.000 0.974 148 Y HN 0.259 nan 8.280 nan 0.000 0.511 149 A N 0.115 122.995 122.820 0.099 0.000 1.898 149 A HA -0.146 4.174 4.320 0.000 0.000 0.216 149 A C 2.263 179.848 177.584 0.003 0.000 1.181 149 A CA 1.887 53.945 52.037 0.036 0.000 0.620 149 A CB -1.063 17.974 19.000 0.061 0.000 0.819 149 A HN 0.563 nan 8.150 nan 0.000 0.442 150 I N -0.776 119.801 120.570 0.011 0.000 2.142 150 I HA -0.298 3.872 4.170 0.000 0.000 0.240 150 I C 2.838 178.995 176.117 0.067 0.000 1.078 150 I CA 1.851 63.173 61.300 0.036 0.000 1.343 150 I CB -0.392 37.630 38.000 0.036 0.000 1.046 150 I HN 0.494 nan 8.210 nan 0.000 0.405 151 Q N 0.671 120.488 119.800 0.028 0.000 2.046 151 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 151 Q C 2.374 178.348 176.000 -0.043 0.000 0.975 151 Q CA 2.034 57.850 55.803 0.023 0.000 0.836 151 Q CB 0.074 28.837 28.738 0.042 0.000 0.896 151 Q HN 0.420 nan 8.270 nan 0.000 0.428 152 S N -0.058 115.525 115.700 -0.195 0.000 2.365 152 S HA -0.213 4.257 4.470 0.000 0.000 0.225 152 S C 1.548 176.142 174.600 -0.009 0.000 1.039 152 S CA 1.557 59.633 58.200 -0.207 0.000 1.033 152 S CB -0.575 62.372 63.200 -0.423 0.000 0.887 152 S HN 0.510 nan 8.310 nan 0.000 0.447 153 Y N 2.026 122.309 120.300 -0.028 0.000 2.133 153 Y HA -0.109 4.441 4.550 -0.000 0.000 0.287 153 Y C 2.508 178.519 175.900 0.185 0.000 1.134 153 Y CA 1.187 59.340 58.100 0.087 0.000 1.133 153 Y CB -0.785 37.686 38.460 0.018 0.000 0.987 153 Y HN 0.215 nan 8.280 nan 0.000 0.502 154 A N 0.209 123.179 122.820 0.249 0.000 1.883 154 A HA -0.245 4.075 4.320 0.000 0.000 0.217 154 A C 2.068 179.753 177.584 0.168 0.000 1.186 154 A CA 2.148 54.325 52.037 0.233 0.000 0.624 154 A CB -0.787 18.342 19.000 0.215 0.000 0.822 154 A HN 0.647 nan 8.150 nan 0.000 0.444 155 E N -0.592 119.658 120.200 0.083 0.000 2.106 155 E HA -0.147 4.203 4.350 0.000 0.000 0.192 155 E C 1.956 178.533 176.600 -0.039 0.000 0.984 155 E CA 1.180 57.594 56.400 0.024 0.000 0.806 155 E CB -0.097 29.599 29.700 -0.007 0.000 0.750 155 E HN 0.562 nan 8.360 nan 0.000 0.458 156 K N -0.108 120.250 120.400 -0.070 0.000 2.365 156 K HA -0.078 4.242 4.320 0.000 0.000 0.199 156 K C 0.847 177.243 176.600 -0.340 0.000 1.045 156 K CA 0.749 56.923 56.287 -0.187 0.000 0.962 156 K CB 0.066 32.440 32.500 -0.210 0.000 0.759 156 K HN 0.150 nan 8.250 nan 0.000 0.469 157 H N 0.021 118.948 119.070 -0.238 0.000 2.537 157 H HA 0.180 4.736 4.556 0.000 0.000 0.295 157 H C -0.622 174.488 175.328 -0.364 0.000 1.054 157 H CA -0.020 55.884 56.048 -0.239 0.000 1.156 157 H CB -0.235 29.418 29.762 -0.181 0.000 1.468 157 H HN 0.246 nan 8.280 nan 0.000 0.551 158 N N -1.479 117.081 118.700 -0.233 0.000 2.818 158 N HA -0.221 4.519 4.740 0.000 0.000 0.250 158 N C -1.245 174.019 175.510 -0.409 0.000 1.108 158 N CA 0.322 53.180 53.050 -0.319 0.000 0.745 158 N CB -1.660 36.617 38.487 -0.350 0.000 1.104 158 N HN 0.280 nan 8.380 nan 0.000 0.557 159 Y N 0.155 120.486 120.300 0.051 0.000 2.659 159 Y HA 0.728 5.278 4.550 0.001 0.000 0.333 159 Y C 0.763 176.701 175.900 0.064 0.000 1.064 159 Y CA -0.993 57.146 58.100 0.065 0.000 1.141 159 Y CB 1.347 39.857 38.460 0.083 0.000 1.316 159 Y HN 0.093 nan 8.280 nan 0.000 0.509 160 S N -0.412 115.448 115.700 0.267 0.000 2.664 160 S HA 0.855 5.325 4.470 0.000 0.000 0.304 160 S C -1.378 173.329 174.600 0.179 0.000 1.099 160 S CA -0.785 57.527 58.200 0.186 0.000 1.003 160 S CB 1.621 64.945 63.200 0.207 0.000 1.092 160 S HN 0.329 nan 8.310 nan 0.000 0.525 161 V N 1.958 121.961 119.914 0.148 0.000 2.409 161 V HA 0.359 4.479 4.120 0.000 0.000 0.291 161 V C -0.173 176.024 176.094 0.172 0.000 1.020 161 V CA -0.860 61.527 62.300 0.145 0.000 0.848 161 V CB 1.505 33.401 31.823 0.123 0.000 0.990 161 V HN 0.839 nan 8.190 nan 0.000 0.430 162 V N 6.433 126.460 119.914 0.187 0.000 2.599 162 V HA 0.131 4.251 4.120 0.000 0.000 0.300 162 V C 1.323 177.538 176.094 0.203 0.000 1.034 162 V CA 0.426 62.853 62.300 0.211 0.000 1.115 162 V CB 0.628 32.572 31.823 0.202 0.000 0.934 162 V HN 0.854 nan 8.190 nan 0.000 0.485 163 R N 1.599 122.194 120.500 0.157 0.000 2.254 163 R HA 0.097 4.437 4.340 0.000 0.000 0.193 163 R C 0.793 177.169 176.300 0.127 0.000 0.929 163 R CA 0.090 56.226 56.100 0.059 0.000 1.038 163 R CB 0.281 30.432 30.300 -0.249 0.000 1.009 163 R HN 0.679 nan 8.270 nan 0.000 0.512 164 D N -0.544 119.859 120.400 0.006 0.000 2.346 164 D HA 0.008 4.648 4.640 0.000 0.000 0.206 164 D C -0.348 175.618 176.300 -0.556 0.000 1.001 164 D CA 0.916 54.733 54.000 -0.306 0.000 0.871 164 D CB 0.385 40.878 40.800 -0.511 0.000 0.943 164 D HN 0.079 nan 8.370 nan 0.000 0.518 165 Y N 0.058 120.420 120.300 0.103 0.000 2.429 165 Y HA 0.418 4.968 4.550 0.001 0.000 0.342 165 Y C 0.869 176.841 175.900 0.121 0.000 1.004 165 Y CA -0.963 57.192 58.100 0.091 0.000 1.075 165 Y CB 1.900 40.384 38.460 0.041 0.000 1.214 165 Y HN -0.306 nan 8.280 nan 0.000 0.455 166 T N -1.360 113.337 114.554 0.238 0.000 2.887 166 T HA 0.777 5.128 4.350 0.000 0.000 0.292 166 T C 0.237 175.094 174.700 0.262 0.000 1.087 166 T CA -0.778 61.440 62.100 0.196 0.000 1.009 166 T CB 1.451 70.392 68.868 0.122 0.000 1.203 166 T HN 0.862 nan 8.240 nan 0.000 0.518 167 G N -0.024 108.894 108.800 0.198 0.000 2.653 167 G HA2 0.578 4.538 3.960 0.000 0.000 0.265 167 G HA3 0.578 4.538 3.960 0.000 0.000 0.265 167 G C -0.620 174.419 174.900 0.233 0.000 1.237 167 G CA -0.415 44.795 45.100 0.183 0.000 0.946 167 G HN 1.334 nan 8.290 nan 0.000 0.522 168 H N -3.737 115.458 119.070 0.208 0.000 3.068 168 H HA 0.558 5.114 4.556 -0.000 0.000 0.342 168 H C 0.195 175.677 175.328 0.257 0.000 1.284 168 H CA -0.707 55.460 56.048 0.198 0.000 1.181 168 H CB 0.443 30.351 29.762 0.243 0.000 1.898 168 H HN 0.824 nan 8.280 nan 0.000 0.540 169 G N 0.570 109.560 108.800 0.317 0.000 2.630 169 G HA2 0.376 4.336 3.960 0.000 0.000 0.236 169 G HA3 0.376 4.336 3.960 0.000 0.000 0.236 169 G C -0.538 174.580 174.900 0.363 0.000 1.248 169 G CA 0.050 45.351 45.100 0.335 0.000 0.844 169 G HN 0.851 nan 8.290 nan 0.000 0.588 170 I N 0.061 120.832 120.570 0.335 0.000 2.908 170 I HA 0.631 4.801 4.170 0.000 0.000 0.300 170 I C 0.437 176.752 176.117 0.329 0.000 1.385 170 I CA 0.154 61.621 61.300 0.278 0.000 1.004 170 I CB 1.891 40.041 38.000 0.249 0.000 1.309 170 I HN 0.934 nan 8.210 nan 0.000 0.449 171 G N 4.535 113.490 108.800 0.259 0.000 2.693 171 G HA2 0.072 4.032 3.960 0.000 0.000 0.119 171 G HA3 0.072 4.032 3.960 0.000 0.000 0.119 171 G C 0.166 175.188 174.900 0.204 0.000 1.063 171 G CA -0.449 44.895 45.100 0.407 0.000 1.405 171 G HN 0.476 nan 8.290 nan 0.000 0.626 172 R N -0.142 120.247 120.500 -0.186 0.000 2.323 172 R HA 0.418 4.758 4.340 0.000 0.000 0.198 172 R C -0.143 176.127 176.300 -0.050 0.000 0.988 172 R CA 0.313 56.216 56.100 -0.327 0.000 1.041 172 R CB 0.349 30.313 30.300 -0.561 0.000 0.926 172 R HN 0.137 nan 8.270 nan 0.000 0.476 173 V N -0.110 119.695 119.914 -0.181 0.000 2.876 173 V HA 0.094 4.214 4.120 0.000 0.000 0.312 173 V C 0.053 175.717 176.094 -0.716 0.000 1.085 173 V CA -0.713 61.368 62.300 -0.365 0.000 0.945 173 V CB 2.012 33.782 31.823 -0.090 0.000 1.017 173 V HN -0.038 nan 8.190 nan 0.000 0.428 174 F N 2.640 121.932 119.950 -1.096 0.000 2.074 174 F HA 0.127 4.654 4.527 -0.000 0.000 0.293 174 F C 0.899 176.245 175.800 -0.757 0.000 1.116 174 F CA 1.275 58.619 58.000 -1.094 0.000 1.212 174 F CB -0.162 38.294 39.000 -0.907 0.000 0.998 174 F HN 0.608 nan 8.300 nan 0.000 0.471 175 H N -0.154 118.861 119.070 -0.091 0.000 2.708 175 H HA 0.372 4.928 4.556 -0.001 0.000 0.320 175 H C -0.868 174.477 175.328 0.027 0.000 0.991 175 H CA -0.785 55.173 56.048 -0.151 0.000 1.243 175 H CB 1.142 30.686 29.762 -0.364 0.000 1.446 175 H HN -0.032 nan 8.280 nan 0.000 0.502 176 D N 1.350 121.880 120.400 0.217 0.000 2.585 176 D HA 0.431 5.071 4.640 0.000 0.000 0.254 176 D C -0.322 176.082 176.300 0.173 0.000 1.067 176 D CA -0.720 53.377 54.000 0.163 0.000 1.090 176 D CB 1.153 42.041 40.800 0.148 0.000 1.408 176 D HN 0.522 nan 8.370 nan 0.000 0.554 177 K N 0.716 121.188 120.400 0.120 0.000 2.202 177 K HA 0.499 4.819 4.320 0.000 0.000 0.264 177 K C -2.290 174.374 176.600 0.107 0.000 1.010 177 K CA -0.976 55.366 56.287 0.092 0.000 0.940 177 K CB -0.257 32.276 32.500 0.055 0.000 0.983 177 K HN 0.404 nan 8.250 nan 0.000 0.475 178 P HA 0.291 nan 4.420 nan 0.000 0.284 178 P C -0.454 176.863 177.300 0.028 0.000 1.287 178 P CA -0.559 62.551 63.100 0.015 0.000 0.824 178 P CB 1.384 33.052 31.700 -0.053 0.000 1.180 179 S N 0.242 115.948 115.700 0.011 0.000 2.510 179 S HA 0.259 4.729 4.470 0.000 0.000 0.279 179 S C 0.268 174.832 174.600 -0.059 0.000 1.284 179 S CA -0.517 57.694 58.200 0.019 0.000 1.059 179 S CB -0.792 62.414 63.200 0.009 0.000 0.901 179 S HN 0.139 nan 8.310 nan 0.000 0.491 180 I N 6.434 126.978 120.570 -0.043 0.000 2.313 180 I HA 0.252 4.422 4.170 0.000 0.000 0.286 180 I C -0.221 175.858 176.117 -0.063 0.000 1.091 180 I CA -0.592 60.639 61.300 -0.115 0.000 1.216 180 I CB 0.025 37.957 38.000 -0.112 0.000 1.434 180 I HN 0.471 nan 8.210 nan 0.000 0.487 181 L N 6.411 127.554 121.223 -0.133 0.000 2.461 181 L HA 0.156 4.496 4.340 0.000 0.000 0.272 181 L C 1.616 178.414 176.870 -0.121 0.000 1.197 181 L CA 0.537 55.262 54.840 -0.191 0.000 0.836 181 L CB 0.134 41.903 42.059 -0.483 0.000 1.105 181 L HN 0.392 nan 8.230 nan 0.000 0.477 182 N N 1.340 120.046 118.700 0.010 0.000 2.336 182 N HA 0.024 4.764 4.740 0.000 0.000 0.189 182 N C -0.900 174.714 175.510 0.173 0.000 1.113 182 N CA 0.255 53.372 53.050 0.111 0.000 0.858 182 N CB 0.234 38.830 38.487 0.181 0.000 0.970 182 N HN 0.604 nan 8.380 nan 0.000 0.471 183 Y N -2.442 117.879 120.300 0.035 0.000 2.625 183 Y HA 0.794 5.344 4.550 -0.000 0.000 0.338 183 Y C 0.082 176.010 175.900 0.047 0.000 1.123 183 Y CA -1.273 56.845 58.100 0.029 0.000 1.046 183 Y CB 1.137 39.604 38.460 0.012 0.000 1.299 183 Y HN -0.067 nan 8.280 nan 0.000 0.464 184 G N -0.426 108.455 108.800 0.134 0.000 2.336 184 G HA2 0.544 4.504 3.960 0.000 0.000 0.300 184 G HA3 0.544 4.504 3.960 0.000 0.000 0.300 184 G C -1.878 173.150 174.900 0.214 0.000 1.375 184 G CA -0.597 44.545 45.100 0.071 0.000 0.885 184 G HN 1.025 nan 8.290 nan 0.000 0.599 185 R N 0.132 120.711 120.500 0.132 0.000 2.390 185 R HA 0.716 5.056 4.340 0.000 0.000 0.291 185 R C 0.419 176.694 176.300 -0.042 0.000 1.070 185 R CA -0.255 55.897 56.100 0.088 0.000 1.014 185 R CB 0.252 30.566 30.300 0.024 0.000 1.007 185 R HN 0.911 nan 8.270 nan 0.000 0.466 186 N N 0.786 119.283 118.700 -0.338 0.000 2.412 186 N HA 0.223 4.963 4.740 0.000 0.000 0.254 186 N C 1.454 176.841 175.510 -0.206 0.000 1.232 186 N CA 1.828 54.633 53.050 -0.408 0.000 0.880 186 N CB 0.838 38.807 38.487 -0.864 0.000 1.076 186 N HN 1.127 nan 8.380 nan 0.000 0.458 187 G N 0.813 109.539 108.800 -0.123 0.000 2.179 187 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 187 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 187 G C 0.360 175.225 174.900 -0.059 0.000 0.977 187 G CA 0.939 45.990 45.100 -0.081 0.000 0.641 187 G HN 0.915 nan 8.290 nan 0.000 0.533 188 T N -1.312 113.208 114.554 -0.057 0.000 2.847 188 T HA 0.764 5.114 4.350 0.000 0.000 0.279 188 T C 1.159 175.832 174.700 -0.045 0.000 0.984 188 T CA 0.695 62.768 62.100 -0.045 0.000 0.988 188 T CB 1.902 70.746 68.868 -0.040 0.000 1.040 188 T HN 2.337 nan 8.240 nan 0.000 0.528 189 G N 0.396 109.171 108.800 -0.041 0.000 2.796 189 G HA2 0.109 4.069 3.960 0.000 0.000 0.571 189 G HA3 0.109 4.069 3.960 0.000 0.000 0.571 189 G C -0.438 174.440 174.900 -0.037 0.000 1.370 189 G CA -0.542 44.531 45.100 -0.045 0.000 0.856 189 G HN 1.636 nan 8.290 nan 0.000 0.538 190 L N -1.854 119.346 121.223 -0.038 0.000 2.482 190 L HA 0.655 4.995 4.340 0.000 0.000 0.273 190 L C 0.944 177.803 176.870 -0.019 0.000 1.228 190 L CA 0.184 55.009 54.840 -0.025 0.000 0.827 190 L CB -0.295 41.749 42.059 -0.024 0.000 1.099 190 L HN 0.672 nan 8.230 nan 0.000 0.494 191 T N 3.343 117.896 114.554 -0.002 0.000 2.794 191 T HA 0.455 4.805 4.350 0.000 0.000 0.296 191 T C 0.398 175.117 174.700 0.032 0.000 0.949 191 T CA -0.407 61.701 62.100 0.013 0.000 1.101 191 T CB 0.180 69.058 68.868 0.016 0.000 0.905 191 T HN 0.449 nan 8.240 nan 0.000 0.516 192 L N 3.693 124.947 121.223 0.052 0.000 2.461 192 L HA 0.374 4.714 4.340 0.000 0.000 0.272 192 L C 0.736 177.671 176.870 0.109 0.000 1.197 192 L CA -0.185 54.717 54.840 0.104 0.000 0.836 192 L CB 0.220 42.372 42.059 0.155 0.000 1.105 192 L HN 0.383 nan 8.230 nan 0.000 0.477 193 K N 1.748 122.229 120.400 0.135 0.000 2.482 193 K HA 0.293 4.613 4.320 0.000 0.000 0.257 193 K C -0.915 175.776 176.600 0.153 0.000 0.969 193 K CA -0.891 55.466 56.287 0.115 0.000 0.842 193 K CB 1.964 34.514 32.500 0.084 0.000 1.359 193 K HN 0.490 nan 8.250 nan 0.000 0.441 194 E N -0.017 120.266 120.200 0.138 0.000 2.465 194 E HA 0.138 4.488 4.350 0.000 0.000 0.260 194 E C 0.490 177.225 176.600 0.225 0.000 0.980 194 E CA 1.270 57.779 56.400 0.181 0.000 0.927 194 E CB 0.108 29.882 29.700 0.124 0.000 0.934 194 E HN 0.755 nan 8.360 nan 0.000 0.459 195 G N 3.789 112.812 108.800 0.371 0.000 2.176 195 G HA2 -0.258 3.702 3.960 0.000 0.000 0.232 195 G HA3 -0.258 3.702 3.960 0.000 0.000 0.232 195 G C 0.217 175.154 174.900 0.061 0.000 0.986 195 G CA 0.092 45.408 45.100 0.360 0.000 0.643 195 G HN 0.504 nan 8.290 nan 0.000 0.522 196 M N 0.675 120.370 119.600 0.158 0.000 2.217 196 M HA 0.588 5.068 4.480 0.000 0.000 0.354 196 M C -0.386 176.076 176.300 0.270 0.000 1.225 196 M CA 0.086 55.496 55.300 0.183 0.000 1.137 196 M CB 0.423 33.224 32.600 0.335 0.000 1.576 196 M HN 0.041 nan 8.290 nan 0.000 0.461 197 F N 3.731 123.818 119.950 0.229 0.000 2.508 197 F HA 0.750 5.277 4.527 0.000 0.000 0.325 197 F C -0.325 175.583 175.800 0.180 0.000 1.090 197 F CA -1.529 56.499 58.000 0.048 0.000 0.945 197 F CB 1.083 40.070 39.000 -0.022 0.000 1.156 197 F HN 0.514 nan 8.300 nan 0.000 0.463 198 F N -1.650 118.462 119.950 0.270 0.000 2.807 198 F HA 0.691 5.218 4.527 -0.000 0.000 0.316 198 F C -0.816 174.996 175.800 0.021 0.000 1.162 198 F CA -1.457 56.609 58.000 0.111 0.000 0.910 198 F CB 0.943 39.994 39.000 0.085 0.000 1.314 198 F HN 0.438 nan 8.300 nan 0.000 0.454 199 T N -0.528 114.121 114.554 0.157 0.000 2.929 199 T HA 0.794 5.145 4.350 0.000 0.000 0.284 199 T C -1.146 173.669 174.700 0.191 0.000 1.014 199 T CA -0.763 61.366 62.100 0.048 0.000 1.051 199 T CB 1.658 70.411 68.868 -0.192 0.000 1.028 199 T HN 0.790 nan 8.240 nan 0.000 0.485 200 V N 3.052 123.054 119.914 0.146 0.000 2.407 200 V HA 0.477 4.597 4.120 0.000 0.000 0.291 200 V C -0.120 176.028 176.094 0.090 0.000 1.018 200 V CA -0.759 61.616 62.300 0.126 0.000 0.842 200 V CB 0.955 32.837 31.823 0.097 0.000 0.996 200 V HN 1.105 nan 8.190 nan 0.000 0.426 201 E N 4.784 125.044 120.200 0.100 0.000 3.666 201 E HA 0.342 4.692 4.350 0.000 0.000 0.230 201 E C -3.001 173.664 176.600 0.109 0.000 1.235 201 E CA -1.637 54.827 56.400 0.107 0.000 1.096 201 E CB 1.453 31.236 29.700 0.139 0.000 1.287 201 E HN 0.470 nan 8.360 nan 0.000 0.406 202 P HA 0.099 nan 4.420 nan 0.000 0.275 202 P C -0.594 176.767 177.300 0.101 0.000 1.227 202 P CA -0.177 62.985 63.100 0.104 0.000 0.781 202 P CB 0.922 32.673 31.700 0.085 0.000 0.906 203 M N 3.449 123.111 119.600 0.105 0.000 2.227 203 M HA 0.426 4.906 4.480 0.000 0.000 0.335 203 M C -0.222 176.135 176.300 0.094 0.000 1.053 203 M CA -0.442 54.906 55.300 0.080 0.000 0.973 203 M CB 1.506 34.145 32.600 0.065 0.000 1.623 203 M HN 0.128 nan 8.290 nan 0.000 0.434 204 I N 3.142 123.753 120.570 0.069 0.000 2.465 204 I HA 0.438 4.608 4.170 0.000 0.000 0.291 204 I C -0.741 175.398 176.117 0.037 0.000 1.014 204 I CA -0.701 60.639 61.300 0.067 0.000 1.093 204 I CB 1.745 39.767 38.000 0.037 0.000 1.267 204 I HN 0.641 nan 8.210 nan 0.000 0.431 205 N N 3.567 122.320 118.700 0.089 0.000 2.405 205 N HA 0.485 5.225 4.740 0.000 0.000 0.299 205 N C 0.787 176.394 175.510 0.163 0.000 1.075 205 N CA -0.443 52.665 53.050 0.097 0.000 0.884 205 N CB 2.175 40.735 38.487 0.121 0.000 1.194 205 N HN 0.684 nan 8.380 nan 0.000 0.491 206 A N 1.186 124.100 122.820 0.156 0.000 1.929 206 A HA 0.145 4.465 4.320 0.000 0.000 0.216 206 A C 1.241 178.979 177.584 0.257 0.000 1.176 206 A CA 1.667 53.891 52.037 0.312 0.000 0.628 206 A CB -0.616 18.515 19.000 0.218 0.000 0.816 206 A HN 0.634 nan 8.150 nan 0.000 0.444 207 G N -0.782 108.115 108.800 0.162 0.000 3.075 207 G HA2 0.268 4.228 3.960 0.000 0.000 0.156 207 G HA3 0.268 4.228 3.960 0.000 0.000 0.156 207 G C 0.053 175.027 174.900 0.123 0.000 1.403 207 G CA -0.320 44.850 45.100 0.118 0.000 1.033 207 G HN 0.393 nan 8.290 nan 0.000 0.589 208 N N -0.144 118.612 118.700 0.092 0.000 2.453 208 N HA -0.026 4.714 4.740 0.000 0.000 0.253 208 N C 1.334 176.909 175.510 0.108 0.000 1.252 208 N CA -0.140 52.973 53.050 0.106 0.000 0.917 208 N CB 0.823 39.334 38.487 0.040 0.000 1.117 208 N HN 0.483 nan 8.380 nan 0.000 0.442 209 Y N 1.121 121.443 120.300 0.036 0.000 2.497 209 Y HA 0.070 4.620 4.550 0.000 0.000 0.292 209 Y C 0.307 176.227 175.900 0.034 0.000 1.137 209 Y CA -0.161 57.958 58.100 0.032 0.000 1.285 209 Y CB -0.454 38.008 38.460 0.003 0.000 0.991 209 Y HN 0.382 nan 8.280 nan 0.000 0.556 210 D N 1.703 121.716 120.400 -0.645 0.000 2.390 210 D HA 0.237 4.877 4.640 0.000 0.000 0.249 210 D C -0.026 176.146 176.300 -0.213 0.000 1.144 210 D CA 0.386 54.011 54.000 -0.625 0.000 0.880 210 D CB 0.917 41.384 40.800 -0.556 0.000 1.182 210 D HN 0.445 nan 8.370 nan 0.000 0.451 211 T N 0.821 115.305 114.554 -0.117 0.000 2.926 211 T HA 0.681 5.031 4.350 0.000 0.000 0.289 211 T C -0.401 174.316 174.700 0.029 0.000 1.054 211 T CA -1.009 61.094 62.100 0.004 0.000 1.015 211 T CB 1.091 70.017 68.868 0.097 0.000 1.167 211 T HN 0.237 nan 8.240 nan 0.000 0.526 212 I N 2.064 122.665 120.570 0.051 0.000 2.499 212 I HA 0.400 4.570 4.170 0.000 0.000 0.288 212 I C -0.896 175.264 176.117 0.071 0.000 1.048 212 I CA -0.945 60.386 61.300 0.052 0.000 1.062 212 I CB 1.592 39.615 38.000 0.038 0.000 1.238 212 I HN 0.689 nan 8.210 nan 0.000 0.426 213 L N 5.243 126.520 121.223 0.089 0.000 2.305 213 L HA 0.335 4.675 4.340 0.000 0.000 0.281 213 L C 0.734 177.636 176.870 0.053 0.000 1.085 213 L CA 0.378 55.270 54.840 0.087 0.000 0.813 213 L CB 1.415 43.544 42.059 0.115 0.000 1.157 213 L HN 0.703 nan 8.230 nan 0.000 0.436 214 S N 4.278 120.012 115.700 0.056 0.000 2.509 214 S HA 0.054 4.524 4.470 0.000 0.000 0.287 214 S C 1.218 175.836 174.600 0.029 0.000 1.248 214 S CA -0.144 58.086 58.200 0.049 0.000 1.089 214 S CB 0.056 63.298 63.200 0.069 0.000 0.900 214 S HN 0.757 nan 8.310 nan 0.000 0.496 215 K N 3.908 124.319 120.400 0.019 0.000 2.148 215 K HA -0.085 4.235 4.320 0.000 0.000 0.204 215 K C 1.819 178.424 176.600 0.009 0.000 1.050 215 K CA 0.728 57.017 56.287 0.004 0.000 0.942 215 K CB -0.350 32.152 32.500 0.003 0.000 0.724 215 K HN 0.605 nan 8.250 nan 0.000 0.446 216 L N 2.434 123.670 121.223 0.022 0.000 2.017 216 L HA -0.212 4.128 4.340 0.000 0.000 0.208 216 L C 1.532 178.424 176.870 0.038 0.000 1.073 216 L CA 2.265 57.120 54.840 0.026 0.000 0.745 216 L CB -0.378 41.698 42.059 0.029 0.000 0.894 216 L HN 0.262 nan 8.230 nan 0.000 0.432 217 D N -2.433 118.004 120.400 0.062 0.000 2.379 217 D HA 0.177 4.817 4.640 0.000 0.000 0.208 217 D C 1.602 177.983 176.300 0.136 0.000 1.065 217 D CA 0.645 54.710 54.000 0.107 0.000 0.848 217 D CB 0.028 40.905 40.800 0.129 0.000 0.949 217 D HN 0.379 nan 8.370 nan 0.000 0.509 218 G N -0.554 108.265 108.800 0.031 0.000 2.184 218 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 218 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 218 G C 0.585 175.298 174.900 -0.312 0.000 0.975 218 G CA 0.544 45.556 45.100 -0.148 0.000 0.642 218 G HN 0.405 nan 8.290 nan 0.000 0.536 219 W N -0.461 120.899 121.300 0.100 0.000 4.359 219 W HA 0.319 4.981 4.660 0.004 0.000 0.200 219 W C 1.071 177.676 176.519 0.143 0.000 1.068 219 W CA 0.584 58.024 57.345 0.158 0.000 1.787 219 W CB 0.062 29.678 29.460 0.261 0.000 0.717 219 W HN 0.142 nan 8.180 nan 0.000 0.930 220 T N 2.957 117.709 114.554 0.329 0.000 2.799 220 T HA 0.295 4.645 4.350 0.000 0.000 0.296 220 T C -0.085 174.658 174.700 0.071 0.000 0.947 220 T CA 0.194 62.403 62.100 0.182 0.000 1.141 220 T CB 0.830 69.769 68.868 0.119 0.000 0.891 220 T HN -0.355 nan 8.240 nan 0.000 0.533 221 V N 5.086 124.989 119.914 -0.019 0.000 2.394 221 V HA 0.594 4.714 4.120 0.000 0.000 0.282 221 V C 0.654 176.701 176.094 -0.078 0.000 1.031 221 V CA -0.788 61.459 62.300 -0.089 0.000 0.881 221 V CB 1.464 33.092 31.823 -0.326 0.000 0.982 221 V HN 1.107 nan 8.190 nan 0.000 0.451 222 T N 0.053 114.591 114.554 -0.025 0.000 2.916 222 T HA 0.576 4.926 4.350 0.000 0.000 0.292 222 T C -0.043 174.685 174.700 0.047 0.000 1.055 222 T CA -0.614 61.481 62.100 -0.008 0.000 1.009 222 T CB 1.680 70.577 68.868 0.048 0.000 1.118 222 T HN 0.733 nan 8.240 nan 0.000 0.497 223 T N -0.508 114.097 114.554 0.086 0.000 2.916 223 T HA 0.224 4.574 4.350 0.000 0.000 0.303 223 T C 1.259 175.998 174.700 0.065 0.000 1.025 223 T CA -0.718 61.423 62.100 0.069 0.000 1.142 223 T CB 1.042 69.960 68.868 0.082 0.000 0.947 223 T HN 0.873 nan 8.240 nan 0.000 0.544 224 R N 1.741 122.247 120.500 0.011 0.000 2.081 224 R HA -0.139 4.201 4.340 0.000 0.000 0.235 224 R C 1.488 177.789 176.300 0.002 0.000 1.131 224 R CA 2.022 58.121 56.100 -0.001 0.000 0.960 224 R CB -0.382 29.892 30.300 -0.043 0.000 0.856 224 R HN 0.880 nan 8.270 nan 0.000 0.436 225 D N -0.168 120.232 120.400 -0.000 0.000 2.349 225 D HA -0.082 4.559 4.640 0.000 0.000 0.224 225 D C -0.044 176.250 176.300 -0.009 0.000 1.029 225 D CA 0.219 54.217 54.000 -0.003 0.000 0.879 225 D CB 0.186 40.989 40.800 0.004 0.000 0.906 225 D HN 0.125 nan 8.370 nan 0.000 0.528 226 K N -0.365 120.037 120.400 0.003 0.000 3.446 226 K HA -0.156 4.164 4.320 0.000 0.000 0.312 226 K C 0.220 176.817 176.600 -0.006 0.000 1.329 226 K CA 0.925 57.174 56.287 -0.063 0.000 0.935 226 K CB -2.964 29.413 32.500 -0.205 0.000 1.281 226 K HN 0.563 nan 8.250 nan 0.000 0.457 227 S N 0.367 116.095 115.700 0.046 0.000 2.600 227 S HA 0.455 4.926 4.470 0.000 0.000 0.265 227 S C 0.938 175.599 174.600 0.102 0.000 1.325 227 S CA -0.943 57.297 58.200 0.066 0.000 1.002 227 S CB 1.088 64.332 63.200 0.073 0.000 0.921 227 S HN 0.255 nan 8.310 nan 0.000 0.554 228 L N 1.775 123.053 121.223 0.092 0.000 2.483 228 L HA 0.334 4.674 4.340 0.000 0.000 0.276 228 L C 0.739 177.646 176.870 0.062 0.000 1.213 228 L CA -0.079 54.812 54.840 0.084 0.000 0.843 228 L CB 0.693 42.791 42.059 0.064 0.000 1.107 228 L HN 0.799 nan 8.230 nan 0.000 0.487 229 S N 1.027 116.751 115.700 0.041 0.000 2.547 229 S HA 0.833 5.303 4.470 0.000 0.000 0.281 229 S C -0.919 173.677 174.600 -0.007 0.000 1.118 229 S CA -0.410 57.799 58.200 0.016 0.000 0.947 229 S CB 1.727 64.937 63.200 0.017 0.000 1.053 229 S HN 0.727 nan 8.310 nan 0.000 0.482 230 A N 2.978 125.789 122.820 -0.015 0.000 2.413 230 A HA 0.867 5.187 4.320 0.000 0.000 0.307 230 A C -0.965 176.616 177.584 -0.004 0.000 1.087 230 A CA -0.649 51.375 52.037 -0.022 0.000 0.750 230 A CB 1.869 20.873 19.000 0.007 0.000 1.296 230 A HN 0.772 nan 8.150 nan 0.000 0.423 231 Q N 0.374 120.136 119.800 -0.063 0.000 2.345 231 Q HA 0.715 5.055 4.340 0.000 0.000 0.275 231 Q C -2.154 173.757 176.000 -0.148 0.000 1.063 231 Q CA -0.412 55.374 55.803 -0.027 0.000 0.819 231 Q CB 1.715 30.425 28.738 -0.047 0.000 1.356 231 Q HN 0.646 nan 8.270 nan 0.000 0.418 232 F N 0.691 120.627 119.950 -0.023 0.000 2.593 232 F HA 0.539 5.067 4.527 0.001 0.000 0.320 232 F C -0.408 175.345 175.800 -0.079 0.000 1.060 232 F CA -0.629 57.337 58.000 -0.057 0.000 0.940 232 F CB 2.419 41.386 39.000 -0.055 0.000 1.268 232 F HN 0.530 nan 8.300 nan 0.000 0.475 233 E N 1.160 121.394 120.200 0.058 0.000 2.308 233 E HA 0.348 4.698 4.350 0.000 0.000 0.275 233 E C -1.859 174.687 176.600 -0.091 0.000 0.890 233 E CA -0.673 55.739 56.400 0.019 0.000 0.754 233 E CB 1.366 31.112 29.700 0.076 0.000 1.207 233 E HN 0.578 nan 8.360 nan 0.000 0.426 234 H N 1.248 120.361 119.070 0.072 0.000 2.747 234 H HA 0.397 4.953 4.556 -0.000 0.000 0.371 234 H C -0.826 174.517 175.328 0.025 0.000 1.161 234 H CA -0.546 55.528 56.048 0.044 0.000 1.167 234 H CB 2.308 32.067 29.762 -0.005 0.000 1.732 234 H HN 0.395 nan 8.280 nan 0.000 0.544 235 T N 3.801 118.472 114.554 0.196 0.000 2.799 235 T HA 0.504 4.854 4.350 0.000 0.000 0.286 235 T C 0.653 175.373 174.700 0.032 0.000 0.973 235 T CA -0.556 61.614 62.100 0.117 0.000 1.035 235 T CB 0.113 69.070 68.868 0.149 0.000 0.932 235 T HN 0.481 nan 8.240 nan 0.000 0.469 236 I N -0.335 120.161 120.570 -0.124 0.000 2.934 236 I HA 0.982 5.152 4.170 0.000 0.000 0.306 236 I C -0.239 175.625 176.117 -0.422 0.000 1.110 236 I CA -1.192 59.868 61.300 -0.400 0.000 1.019 236 I CB 2.338 40.118 38.000 -0.366 0.000 1.227 236 I HN 0.676 nan 8.210 nan 0.000 0.434 237 G N 2.621 111.099 108.800 -0.536 0.000 2.524 237 G HA2 0.592 4.552 3.960 0.000 0.000 0.310 237 G HA3 0.592 4.552 3.960 0.000 0.000 0.310 237 G C -1.189 173.753 174.900 0.069 0.000 1.279 237 G CA -0.752 44.313 45.100 -0.057 0.000 0.974 237 G HN 0.524 nan 8.290 nan 0.000 0.484 238 V N 2.096 122.146 119.914 0.227 0.000 2.427 238 V HA 0.363 4.483 4.120 0.000 0.000 0.268 238 V C 1.198 177.495 176.094 0.337 0.000 1.046 238 V CA -0.183 62.267 62.300 0.251 0.000 0.970 238 V CB 0.245 32.223 31.823 0.257 0.000 1.001 238 V HN 1.023 nan 8.190 nan 0.000 0.476 239 T N 2.438 117.112 114.554 0.199 0.000 2.865 239 T HA 0.457 4.807 4.350 0.000 0.000 0.302 239 T C 1.621 176.350 174.700 0.049 0.000 1.078 239 T CA 0.135 62.286 62.100 0.085 0.000 0.942 239 T CB 0.799 69.645 68.868 -0.036 0.000 1.387 239 T HN 0.605 nan 8.240 nan 0.000 0.557 240 K N 0.111 120.500 120.400 -0.019 0.000 2.097 240 K HA -0.094 4.226 4.320 0.000 0.000 0.206 240 K C 1.661 178.263 176.600 0.004 0.000 1.049 240 K CA 2.134 58.416 56.287 -0.009 0.000 0.933 240 K CB -1.155 31.322 32.500 -0.038 0.000 0.717 240 K HN 0.813 nan 8.250 nan 0.000 0.442 241 D N -2.444 117.948 120.400 -0.012 0.000 2.479 241 D HA 0.210 4.850 4.640 0.000 0.000 0.216 241 D C 1.013 177.317 176.300 0.007 0.000 1.110 241 D CA 0.883 54.878 54.000 -0.009 0.000 0.841 241 D CB 1.327 42.105 40.800 -0.037 0.000 1.040 241 D HN 0.507 nan 8.370 nan 0.000 0.505 242 G N 0.674 109.479 108.800 0.009 0.000 2.929 242 G HA2 0.398 4.358 3.960 0.000 0.000 0.123 242 G HA3 0.398 4.358 3.960 0.000 0.000 0.123 242 G C -1.558 173.410 174.900 0.112 0.000 1.212 242 G CA -0.546 44.584 45.100 0.050 0.000 1.238 242 G HN 0.106 nan 8.290 nan 0.000 0.617 243 F N -0.244 119.683 119.950 -0.039 0.000 2.620 243 F HA 0.915 5.442 4.527 -0.000 0.000 0.320 243 F C -0.721 174.991 175.800 -0.146 0.000 1.069 243 F CA -1.346 56.601 58.000 -0.088 0.000 0.953 243 F CB 2.298 41.231 39.000 -0.112 0.000 1.322 243 F HN 0.574 nan 8.300 nan 0.000 0.479 244 E N 1.961 122.087 120.200 -0.123 0.000 2.263 244 E HA 0.486 4.836 4.350 0.000 0.000 0.268 244 E C -1.746 174.584 176.600 -0.451 0.000 0.884 244 E CA -0.759 55.451 56.400 -0.318 0.000 0.766 244 E CB 1.964 31.465 29.700 -0.333 0.000 1.196 244 E HN 0.785 nan 8.360 nan 0.000 0.416 245 I N 5.821 126.209 120.570 -0.304 0.000 2.301 245 I HA 0.115 4.285 4.170 0.000 0.000 0.292 245 I C 0.351 176.244 176.117 -0.373 0.000 1.046 245 I CA -0.389 60.690 61.300 -0.368 0.000 1.282 245 I CB 0.385 38.173 38.000 -0.353 0.000 1.409 245 I HN 0.678 nan 8.210 nan 0.000 0.484 246 F N 2.296 122.149 119.950 -0.161 0.000 2.259 246 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 246 F C 2.288 178.025 175.800 -0.105 0.000 1.088 246 F CA 0.546 58.450 58.000 -0.159 0.000 1.358 246 F CB -0.555 38.303 39.000 -0.237 0.000 1.040 246 F HN 0.428 nan 8.300 nan 0.000 0.505 247 T N -0.578 114.030 114.554 0.089 0.000 3.341 247 T HA 0.436 4.786 4.350 0.000 0.000 0.234 247 T C 0.181 174.945 174.700 0.108 0.000 0.890 247 T CA -0.046 62.137 62.100 0.139 0.000 0.952 247 T CB -0.925 68.110 68.868 0.278 0.000 1.146 247 T HN -0.038 nan 8.240 nan 0.000 0.591 248 L N 0.000 121.235 121.223 0.020 0.000 2.949 248 L HA 0.000 4.340 4.340 0.000 0.000 0.249 248 L CA 0.000 54.855 54.840 0.026 0.000 0.813 248 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502