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 1in6_1_A DATA FIRST_RESID 17 DATA SEQUENCE QFLRPKSLDE FIGQENVKKK LSLALEAAKM RGEVLDHVLL AGPPGLGRTT DATA SEQUENCE LAHIIASELQ TNIHVTSGPV LVKQGDMAAI LTSLERGDVL FIDEIHRLNK DATA SEQUENCE AVEELLYSAI EDFQIDIXXX XXXXXXXXXX DIQPFTLVGA TTRSGLLSSP DATA SEQUENCE LRSRFGIILE LDFYTVKELK EIIKRAASLM DVEIEDAAAE MIAKRSRGTP DATA SEQUENCE RIAIRLTKRV RDMLTVVKAD RINTDIVLKT MEVLNIDDEG LDEFDRKILK DATA SEQUENCE TIIEIYRGGP VGLNALAASL GVEADTLSEV YEPYLLQAGF LARTPRGRIV DATA SEQUENCE TEKAYKHLKY EVP 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 176.026 176.000 0.043 0.000 1.003 17 Q CA 0.000 55.830 55.803 0.044 0.000 1.022 17 Q CB 0.000 28.854 28.738 0.194 0.000 1.108 18 F N 1.269 121.200 119.950 -0.033 0.000 2.699 18 F HA 0.233 4.760 4.527 -0.000 0.000 0.298 18 F C 1.309 177.090 175.800 -0.031 0.000 1.154 18 F CA 0.623 58.607 58.000 -0.028 0.000 1.457 18 F CB -0.002 38.984 39.000 -0.022 0.000 1.106 18 F HN 0.007 nan 8.300 nan 0.000 0.585 19 L N 0.259 121.051 121.223 -0.719 0.000 2.640 19 L HA 0.244 4.584 4.340 -0.000 0.000 0.230 19 L C 0.978 177.671 176.870 -0.294 0.000 1.123 19 L CA -0.100 54.390 54.840 -0.583 0.000 0.900 19 L CB -0.121 41.503 42.059 -0.724 0.000 1.146 19 L HN 0.022 nan 8.230 nan 0.000 0.484 20 R N 1.762 122.140 120.500 -0.203 0.000 2.254 20 R HA 0.302 4.641 4.340 -0.000 0.000 0.318 20 R C -2.302 173.961 176.300 -0.062 0.000 1.031 20 R CA -1.695 54.330 56.100 -0.125 0.000 0.905 20 R CB 0.914 31.146 30.300 -0.113 0.000 1.050 20 R HN -0.169 nan 8.270 nan 0.000 0.456 21 P HA -0.037 nan 4.420 nan 0.000 0.262 21 P C -0.541 176.798 177.300 0.064 0.000 1.182 21 P CA 0.398 63.524 63.100 0.042 0.000 0.761 21 P CB 0.597 32.377 31.700 0.134 0.000 0.795 22 K N 0.618 121.050 120.400 0.053 0.000 2.361 22 K HA 0.146 4.465 4.320 -0.000 0.000 0.194 22 K C 0.575 177.208 176.600 0.055 0.000 1.032 22 K CA 0.318 56.633 56.287 0.047 0.000 1.048 22 K CB 0.269 32.789 32.500 0.033 0.000 0.842 22 K HN 0.590 nan 8.250 nan 0.000 0.526 23 S N -1.225 114.518 115.700 0.072 0.000 2.615 23 S HA 0.287 4.757 4.470 -0.000 0.000 0.269 23 S C 0.587 175.241 174.600 0.090 0.000 1.161 23 S CA -0.908 57.327 58.200 0.059 0.000 0.817 23 S CB 0.711 63.936 63.200 0.042 0.000 1.131 23 S HN -0.020 nan 8.310 nan 0.000 0.467 24 L N 0.738 121.990 121.223 0.047 0.000 2.131 24 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 24 L C 1.740 178.679 176.870 0.115 0.000 1.092 24 L CA 1.389 56.263 54.840 0.057 0.000 0.759 24 L CB -0.619 41.431 42.059 -0.015 0.000 0.903 24 L HN 0.715 nan 8.230 nan 0.000 0.435 25 D N 0.188 120.635 120.400 0.078 0.000 2.218 25 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 25 D C 1.743 178.095 176.300 0.086 0.000 0.976 25 D CA 1.150 55.193 54.000 0.072 0.000 0.853 25 D CB 0.060 40.887 40.800 0.046 0.000 0.939 25 D HN 0.508 nan 8.370 nan 0.000 0.481 26 E N -0.749 119.513 120.200 0.103 0.000 2.474 26 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 26 E C 0.066 176.734 176.600 0.113 0.000 1.041 26 E CA -0.373 56.077 56.400 0.084 0.000 0.874 26 E CB 0.265 30.001 29.700 0.061 0.000 0.914 26 E HN 0.102 nan 8.360 nan 0.000 0.498 27 F N 2.100 122.061 119.950 0.017 0.000 2.404 27 F HA 0.241 4.768 4.527 -0.000 0.000 0.359 27 F C 0.086 175.921 175.800 0.060 0.000 1.134 27 F CA -0.554 57.467 58.000 0.035 0.000 1.160 27 F CB 0.233 39.256 39.000 0.039 0.000 1.186 27 F HN -0.209 nan 8.300 nan 0.000 0.526 28 I N 5.818 126.346 120.570 -0.069 0.000 2.575 28 I HA 0.391 4.561 4.170 -0.000 0.000 0.285 28 I C 0.986 177.204 176.117 0.168 0.000 1.085 28 I CA 0.415 61.734 61.300 0.032 0.000 1.403 28 I CB 0.252 38.228 38.000 -0.041 0.000 1.409 28 I HN 0.841 nan 8.210 nan 0.000 0.557 29 G N 4.426 113.343 108.800 0.196 0.000 2.698 29 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.233 29 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.233 29 G C -0.118 174.889 174.900 0.178 0.000 1.352 29 G CA -0.457 44.760 45.100 0.194 0.000 0.879 29 G HN 0.680 nan 8.290 nan 0.000 0.567 30 Q N -1.215 118.572 119.800 -0.021 0.000 2.453 30 Q HA -0.175 4.164 4.340 -0.000 0.000 0.294 30 Q C 1.506 177.524 176.000 0.031 0.000 1.295 30 Q CA 1.653 57.443 55.803 -0.022 0.000 0.853 30 Q CB -1.227 27.596 28.738 0.142 0.000 1.193 30 Q HN 0.803 nan 8.270 nan 0.000 0.461 31 E N 0.343 120.555 120.200 0.021 0.000 2.070 31 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 31 E C 1.426 178.024 176.600 -0.004 0.000 1.004 31 E CA 1.126 57.539 56.400 0.021 0.000 0.805 31 E CB 0.006 29.716 29.700 0.017 0.000 0.744 31 E HN 0.466 nan 8.360 nan 0.000 0.451 32 N N 0.386 119.074 118.700 -0.019 0.000 2.069 32 N HA -0.124 4.615 4.740 -0.000 0.000 0.191 32 N C 2.038 177.527 175.510 -0.035 0.000 1.031 32 N CA 0.987 54.021 53.050 -0.026 0.000 0.852 32 N CB -0.520 37.947 38.487 -0.032 0.000 1.018 32 N HN 0.001 nan 8.380 nan 0.000 0.423 33 V N 1.607 121.492 119.914 -0.048 0.000 2.295 33 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 33 V C 2.170 178.214 176.094 -0.083 0.000 1.049 33 V CA 1.492 63.750 62.300 -0.069 0.000 1.024 33 V CB -0.351 31.420 31.823 -0.086 0.000 0.648 33 V HN 0.332 nan 8.190 nan 0.000 0.447 34 K N 0.705 121.061 120.400 -0.073 0.000 2.063 34 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 34 K C 2.211 178.782 176.600 -0.048 0.000 1.048 34 K CA 1.909 58.150 56.287 -0.077 0.000 0.928 34 K CB -0.279 32.207 32.500 -0.023 0.000 0.713 34 K HN 0.645 nan 8.250 nan 0.000 0.442 35 K N 1.255 121.637 120.400 -0.029 0.000 2.097 35 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 35 K C 1.791 178.376 176.600 -0.025 0.000 1.050 35 K CA 1.289 57.564 56.287 -0.021 0.000 0.938 35 K CB -0.077 32.415 32.500 -0.012 0.000 0.718 35 K HN -0.010 nan 8.250 nan 0.000 0.442 36 K N 0.571 120.953 120.400 -0.031 0.000 2.025 36 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 36 K C 2.168 178.749 176.600 -0.032 0.000 1.049 36 K CA 1.183 57.453 56.287 -0.028 0.000 0.933 36 K CB -0.251 32.231 32.500 -0.029 0.000 0.714 36 K HN 0.047 nan 8.250 nan 0.000 0.438 37 L N 1.060 122.254 121.223 -0.049 0.000 2.056 37 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 37 L C 2.376 179.219 176.870 -0.045 0.000 1.078 37 L CA 1.658 56.466 54.840 -0.054 0.000 0.749 37 L CB -0.697 41.307 42.059 -0.091 0.000 0.901 37 L HN 0.060 nan 8.230 nan 0.000 0.433 38 S N -0.990 114.683 115.700 -0.045 0.000 2.368 38 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 38 S C 2.030 176.617 174.600 -0.022 0.000 1.030 38 S CA 1.543 59.723 58.200 -0.032 0.000 0.999 38 S CB -0.533 62.651 63.200 -0.026 0.000 0.844 38 S HN 0.435 nan 8.310 nan 0.000 0.459 39 L N 1.965 123.176 121.223 -0.020 0.000 1.989 39 L HA -0.000 4.340 4.340 -0.000 0.000 0.211 39 L C 2.512 179.372 176.870 -0.016 0.000 1.071 39 L CA 2.428 57.259 54.840 -0.015 0.000 0.749 39 L CB -1.353 40.698 42.059 -0.014 0.000 0.890 39 L HN 0.324 nan 8.230 nan 0.000 0.431 40 A N -0.830 121.980 122.820 -0.017 0.000 1.898 40 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 40 A C 2.302 179.875 177.584 -0.017 0.000 1.181 40 A CA 1.867 53.894 52.037 -0.016 0.000 0.620 40 A CB -0.854 18.138 19.000 -0.014 0.000 0.819 40 A HN 0.515 nan 8.150 nan 0.000 0.442 41 L N -1.000 120.212 121.223 -0.019 0.000 1.994 41 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 41 L C 2.724 179.585 176.870 -0.015 0.000 1.071 41 L CA 1.954 56.783 54.840 -0.018 0.000 0.745 41 L CB -0.473 41.572 42.059 -0.023 0.000 0.892 41 L HN 0.580 nan 8.230 nan 0.000 0.431 42 E N -0.017 120.174 120.200 -0.014 0.000 2.077 42 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 42 E C 2.160 178.754 176.600 -0.011 0.000 0.989 42 E CA 1.224 57.617 56.400 -0.011 0.000 0.800 42 E CB 0.009 29.704 29.700 -0.010 0.000 0.746 42 E HN 0.473 nan 8.360 nan 0.000 0.452 43 A N 1.155 123.968 122.820 -0.012 0.000 1.877 43 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 43 A C 2.402 179.977 177.584 -0.015 0.000 1.186 43 A CA 1.893 53.922 52.037 -0.013 0.000 0.620 43 A CB -0.846 18.146 19.000 -0.014 0.000 0.822 43 A HN 0.412 nan 8.150 nan 0.000 0.443 44 A N -0.213 122.597 122.820 -0.017 0.000 1.902 44 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 44 A C 2.105 179.680 177.584 -0.016 0.000 1.181 44 A CA 1.901 53.926 52.037 -0.019 0.000 0.623 44 A CB -0.432 18.555 19.000 -0.021 0.000 0.818 44 A HN 0.563 nan 8.150 nan 0.000 0.443 45 K N -0.789 119.603 120.400 -0.013 0.000 2.057 45 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 45 K C 2.056 178.650 176.600 -0.010 0.000 1.049 45 K CA 1.693 57.974 56.287 -0.010 0.000 0.931 45 K CB -0.297 32.198 32.500 -0.008 0.000 0.714 45 K HN 0.489 nan 8.250 nan 0.000 0.440 46 M N 0.188 119.782 119.600 -0.010 0.000 2.213 46 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 46 M C 1.794 178.088 176.300 -0.010 0.000 1.062 46 M CA 1.590 56.885 55.300 -0.009 0.000 1.105 46 M CB -0.100 32.496 32.600 -0.008 0.000 1.385 46 M HN 0.055 nan 8.290 nan 0.000 0.417 47 R N -0.244 120.248 120.500 -0.012 0.000 2.300 47 R HA 0.149 4.489 4.340 -0.000 0.000 0.199 47 R C 0.971 177.261 176.300 -0.015 0.000 0.920 47 R CA 0.453 56.545 56.100 -0.014 0.000 1.046 47 R CB 0.199 30.489 30.300 -0.016 0.000 0.984 47 R HN 0.536 nan 8.270 nan 0.000 0.493 48 G N 2.046 110.837 108.800 -0.015 0.000 2.249 48 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.273 48 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.273 48 G C -0.317 174.570 174.900 -0.022 0.000 1.036 48 G CA 0.358 45.449 45.100 -0.016 0.000 0.824 48 G HN 0.383 nan 8.290 nan 0.000 0.504 49 E N -1.298 118.887 120.200 -0.025 0.000 2.232 49 E HA 0.549 4.899 4.350 -0.000 0.000 0.264 49 E C 0.341 176.918 176.600 -0.038 0.000 0.973 49 E CA -1.067 55.313 56.400 -0.033 0.000 0.849 49 E CB 1.967 31.647 29.700 -0.033 0.000 1.198 49 E HN 0.070 nan 8.360 nan 0.000 0.407 50 V N 2.736 122.618 119.914 -0.053 0.000 2.508 50 V HA 0.009 4.128 4.120 -0.000 0.000 0.281 50 V C 0.185 176.238 176.094 -0.068 0.000 1.041 50 V CA -0.172 62.092 62.300 -0.060 0.000 1.016 50 V CB 0.482 32.247 31.823 -0.096 0.000 0.984 50 V HN 0.491 nan 8.190 nan 0.000 0.478 51 L N 5.113 126.305 121.223 -0.051 0.000 2.461 51 L HA 0.227 4.567 4.340 -0.000 0.000 0.272 51 L C 0.481 177.279 176.870 -0.119 0.000 1.197 51 L CA 0.476 55.283 54.840 -0.056 0.000 0.836 51 L CB 0.273 42.321 42.059 -0.017 0.000 1.105 51 L HN 0.615 nan 8.230 nan 0.000 0.477 52 D N 2.524 122.851 120.400 -0.122 0.000 2.382 52 D HA 0.040 4.680 4.640 -0.000 0.000 0.240 52 D C -0.023 176.192 176.300 -0.142 0.000 1.146 52 D CA 0.016 53.890 54.000 -0.210 0.000 0.897 52 D CB 0.249 40.984 40.800 -0.107 0.000 1.197 52 D HN 0.463 nan 8.370 nan 0.000 0.432 53 H N -0.065 119.007 119.070 0.004 0.000 3.038 53 H HA 0.095 4.651 4.556 -0.000 0.000 0.338 53 H C -0.121 175.384 175.328 0.294 0.000 1.041 53 H CA 0.227 56.319 56.048 0.073 0.000 1.394 53 H CB 0.309 29.959 29.762 -0.188 0.000 1.357 53 H HN -0.060 nan 8.280 nan 0.000 0.600 54 V N 4.963 125.194 119.914 0.528 0.000 2.588 54 V HA 0.129 4.249 4.120 -0.000 0.000 0.304 54 V C -0.165 176.039 176.094 0.183 0.000 1.042 54 V CA -0.839 61.670 62.300 0.348 0.000 0.877 54 V CB 2.201 34.121 31.823 0.162 0.000 0.996 54 V HN 0.398 nan 8.190 nan 0.000 0.425 55 L N 6.209 127.317 121.223 -0.192 0.000 2.296 55 L HA 0.623 4.963 4.340 -0.000 0.000 0.286 55 L C -0.769 175.959 176.870 -0.236 0.000 1.023 55 L CA 0.026 54.496 54.840 -0.617 0.000 0.812 55 L CB 1.209 42.638 42.059 -1.050 0.000 1.223 55 L HN 0.564 nan 8.230 nan 0.000 0.421 56 L N 6.057 127.197 121.223 -0.139 0.000 2.277 56 L HA 0.768 5.108 4.340 -0.000 0.000 0.284 56 L C -0.195 176.648 176.870 -0.046 0.000 1.028 56 L CA -0.454 54.359 54.840 -0.046 0.000 0.835 56 L CB 1.279 43.364 42.059 0.044 0.000 1.215 56 L HN 0.781 nan 8.230 nan 0.000 0.425 57 A N 2.802 125.582 122.820 -0.066 0.000 2.355 57 A HA 0.995 5.315 4.320 -0.000 0.000 0.317 57 A C -0.006 177.538 177.584 -0.067 0.000 1.094 57 A CA -0.151 51.846 52.037 -0.068 0.000 0.764 57 A CB 1.732 20.674 19.000 -0.096 0.000 1.230 57 A HN 0.792 nan 8.150 nan 0.000 0.448 58 G N 1.487 110.248 108.800 -0.065 0.000 2.336 58 G HA2 0.491 4.451 3.960 -0.000 0.000 0.300 58 G HA3 0.491 4.451 3.960 -0.000 0.000 0.300 58 G C -3.542 171.310 174.900 -0.080 0.000 1.375 58 G CA -0.525 44.514 45.100 -0.102 0.000 0.885 58 G HN 0.610 nan 8.290 nan 0.000 0.599 59 P HA 0.319 nan 4.420 nan 0.000 0.270 59 P C -2.636 174.667 177.300 0.005 0.000 1.223 59 P CA -0.888 62.181 63.100 -0.052 0.000 0.785 59 P CB -0.029 31.633 31.700 -0.065 0.000 0.923 60 P HA 0.070 nan 4.420 nan 0.000 0.268 60 P C 0.959 178.293 177.300 0.057 0.000 1.208 60 P CA 1.144 64.274 63.100 0.050 0.000 0.777 60 P CB -0.161 31.558 31.700 0.032 0.000 0.875 61 G N 1.271 110.104 108.800 0.055 0.000 2.148 61 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 61 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 61 G C 0.548 175.479 174.900 0.050 0.000 0.981 61 G CA 0.074 45.195 45.100 0.035 0.000 0.670 61 G HN 0.498 nan 8.290 nan 0.000 0.528 62 L N -0.327 120.963 121.223 0.112 0.000 2.607 62 L HA 0.425 4.765 4.340 -0.000 0.000 0.228 62 L C 2.018 179.066 176.870 0.296 0.000 1.123 62 L CA 0.878 55.855 54.840 0.229 0.000 0.890 62 L CB 0.104 42.286 42.059 0.204 0.000 1.103 62 L HN 1.000 nan 8.230 nan 0.000 0.468 63 G N 0.214 109.141 108.800 0.211 0.000 2.154 63 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.186 63 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.186 63 G C 0.938 176.004 174.900 0.276 0.000 1.000 63 G CA 0.063 45.351 45.100 0.314 0.000 0.664 63 G HN 0.235 nan 8.290 nan 0.000 0.513 64 R N -0.039 120.571 120.500 0.183 0.000 2.070 64 R HA -0.021 4.319 4.340 -0.000 0.000 0.233 64 R C 2.701 179.040 176.300 0.064 0.000 1.137 64 R CA 2.118 58.298 56.100 0.134 0.000 0.945 64 R CB -0.643 29.757 30.300 0.167 0.000 0.845 64 R HN 0.329 nan 8.270 nan 0.000 0.430 65 T N 0.255 114.870 114.554 0.102 0.000 2.746 65 T HA -0.136 4.213 4.350 -0.000 0.000 0.267 65 T C 1.817 176.518 174.700 0.002 0.000 1.039 65 T CA 1.857 63.944 62.100 -0.021 0.000 1.142 65 T CB -0.294 68.670 68.868 0.159 0.000 0.866 65 T HN 0.344 nan 8.240 nan 0.000 0.444 66 T N 2.389 116.993 114.554 0.084 0.000 2.684 66 T HA 0.005 4.355 4.350 -0.000 0.000 0.267 66 T C 1.958 176.712 174.700 0.090 0.000 1.036 66 T CA 0.959 63.136 62.100 0.128 0.000 1.148 66 T CB -0.457 68.566 68.868 0.258 0.000 0.863 66 T HN 0.261 nan 8.240 nan 0.000 0.436 67 L N 0.607 121.840 121.223 0.018 0.000 2.093 67 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 67 L C 3.017 179.799 176.870 -0.147 0.000 1.085 67 L CA 1.018 55.773 54.840 -0.141 0.000 0.755 67 L CB -0.655 41.273 42.059 -0.218 0.000 0.904 67 L HN 0.248 nan 8.230 nan 0.000 0.435 68 A N -0.722 121.951 122.820 -0.244 0.000 1.877 68 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 68 A C 2.142 179.529 177.584 -0.327 0.000 1.186 68 A CA 1.484 53.279 52.037 -0.404 0.000 0.620 68 A CB -0.816 17.513 19.000 -1.118 0.000 0.822 68 A HN 0.432 nan 8.150 nan 0.000 0.443 69 H N -0.754 118.166 119.070 -0.249 0.000 2.389 69 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 69 H C 2.136 177.416 175.328 -0.080 0.000 1.081 69 H CA 1.624 57.591 56.048 -0.135 0.000 1.345 69 H CB -0.134 29.566 29.762 -0.103 0.000 1.393 69 H HN 0.466 nan 8.280 nan 0.000 0.520 70 I N 0.662 121.251 120.570 0.032 0.000 2.226 70 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 70 I C 2.398 178.499 176.117 -0.026 0.000 1.100 70 I CA 0.933 62.235 61.300 0.004 0.000 1.374 70 I CB -0.174 37.812 38.000 -0.025 0.000 1.057 70 I HN 0.139 nan 8.210 nan 0.000 0.413 71 I N 0.721 121.258 120.570 -0.054 0.000 2.163 71 I HA -0.330 3.839 4.170 -0.000 0.000 0.243 71 I C 2.810 178.913 176.117 -0.024 0.000 1.085 71 I CA 1.544 62.819 61.300 -0.042 0.000 1.347 71 I CB -0.523 37.453 38.000 -0.040 0.000 1.044 71 I HN 0.196 nan 8.210 nan 0.000 0.408 72 A N 0.083 122.881 122.820 -0.037 0.000 1.877 72 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 72 A C 2.484 180.064 177.584 -0.007 0.000 1.186 72 A CA 2.286 54.309 52.037 -0.022 0.000 0.620 72 A CB -0.800 18.166 19.000 -0.056 0.000 0.822 72 A HN 0.405 nan 8.150 nan 0.000 0.443 73 S N -0.223 115.477 115.700 0.000 0.000 2.368 73 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 73 S C 1.908 176.511 174.600 0.006 0.000 1.030 73 S CA 1.351 59.558 58.200 0.011 0.000 0.999 73 S CB -0.284 62.931 63.200 0.025 0.000 0.844 73 S HN 0.580 nan 8.310 nan 0.000 0.459 74 E N 1.258 121.458 120.200 0.001 0.000 2.072 74 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 74 E C 1.969 178.568 176.600 -0.001 0.000 0.985 74 E CA 0.692 57.091 56.400 -0.002 0.000 0.801 74 E CB -0.349 29.345 29.700 -0.009 0.000 0.750 74 E HN 0.481 nan 8.360 nan 0.000 0.452 75 L N 0.254 121.477 121.223 -0.001 0.000 2.478 75 L HA -0.030 4.310 4.340 -0.000 0.000 0.223 75 L C 0.493 177.366 176.870 0.004 0.000 1.140 75 L CA 0.305 55.146 54.840 0.002 0.000 0.842 75 L CB -0.284 41.779 42.059 0.007 0.000 0.953 75 L HN 0.116 nan 8.230 nan 0.000 0.452 76 Q N 0.742 120.544 119.800 0.004 0.000 2.478 76 Q HA -0.174 4.166 4.340 -0.000 0.000 0.286 76 Q C 0.127 176.131 176.000 0.006 0.000 1.299 76 Q CA 0.774 56.580 55.803 0.005 0.000 0.826 76 Q CB -1.858 26.882 28.738 0.004 0.000 1.199 76 Q HN 0.675 nan 8.270 nan 0.000 0.451 77 T N -3.491 111.068 114.554 0.008 0.000 2.858 77 T HA 0.593 4.943 4.350 -0.000 0.000 0.285 77 T C 0.010 174.710 174.700 -0.001 0.000 1.052 77 T CA -1.051 61.057 62.100 0.014 0.000 1.009 77 T CB 1.499 70.387 68.868 0.033 0.000 1.241 77 T HN 0.140 nan 8.240 nan 0.000 0.542 78 N N 0.404 119.100 118.700 -0.006 0.000 2.524 78 N HA 0.425 5.164 4.740 -0.000 0.000 0.283 78 N C -0.924 174.519 175.510 -0.111 0.000 1.142 78 N CA -0.490 52.511 53.050 -0.080 0.000 0.984 78 N CB 1.745 40.157 38.487 -0.125 0.000 1.155 78 N HN 0.708 nan 8.380 nan 0.000 0.467 79 I N 1.338 121.798 120.570 -0.183 0.000 2.377 79 I HA 0.185 4.354 4.170 -0.000 0.000 0.293 79 I C -0.601 175.363 176.117 -0.255 0.000 0.987 79 I CA -0.689 60.520 61.300 -0.151 0.000 1.185 79 I CB 0.785 38.661 38.000 -0.207 0.000 1.341 79 I HN 0.377 nan 8.210 nan 0.000 0.455 80 H N 7.055 126.145 119.070 0.033 0.000 2.638 80 H HA 0.314 4.870 4.556 -0.000 0.000 0.303 80 H C -0.799 174.580 175.328 0.086 0.000 1.034 80 H CA -0.506 55.564 56.048 0.036 0.000 1.225 80 H CB 1.528 31.285 29.762 -0.009 0.000 1.394 80 H HN 0.289 nan 8.280 nan 0.000 0.477 81 V N 3.590 123.612 119.914 0.179 0.000 2.498 81 V HA 0.287 4.407 4.120 -0.000 0.000 0.279 81 V C 0.761 176.920 176.094 0.107 0.000 1.048 81 V CA 0.002 62.433 62.300 0.218 0.000 0.967 81 V CB 1.589 33.578 31.823 0.277 0.000 0.988 81 V HN 0.770 nan 8.190 nan 0.000 0.473 82 T N 2.814 117.373 114.554 0.008 0.000 2.762 82 T HA 0.534 4.883 4.350 -0.000 0.000 0.301 82 T C -1.176 173.451 174.700 -0.121 0.000 1.299 82 T CA -0.334 61.745 62.100 -0.034 0.000 1.005 82 T CB 2.059 70.911 68.868 -0.026 0.000 1.377 82 T HN 0.727 nan 8.240 nan 0.000 0.504 83 S N -0.259 115.387 115.700 -0.090 0.000 2.526 83 S HA 0.608 5.078 4.470 -0.000 0.000 0.293 83 S C 1.424 175.965 174.600 -0.098 0.000 1.092 83 S CA 0.136 58.269 58.200 -0.112 0.000 0.980 83 S CB 1.070 64.228 63.200 -0.071 0.000 1.048 83 S HN 1.020 nan 8.310 nan 0.000 0.483 84 G N 4.384 113.111 108.800 -0.122 0.000 2.529 84 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.219 84 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.219 84 G C -0.717 174.133 174.900 -0.084 0.000 1.177 84 G CA 1.266 46.301 45.100 -0.108 0.000 0.773 84 G HN 0.672 nan 8.290 nan 0.000 0.573 85 P HA 0.003 nan 4.420 nan 0.000 0.221 85 P C 1.884 179.159 177.300 -0.041 0.000 1.150 85 P CA 0.704 63.769 63.100 -0.058 0.000 0.800 85 P CB -0.059 31.608 31.700 -0.055 0.000 0.787 86 V N -0.096 119.794 119.914 -0.040 0.000 2.626 86 V HA -0.117 4.002 4.120 -0.000 0.000 0.252 86 V C 1.642 177.721 176.094 -0.025 0.000 1.067 86 V CA 1.102 63.386 62.300 -0.027 0.000 1.081 86 V CB -0.805 31.004 31.823 -0.024 0.000 0.686 86 V HN 0.054 nan 8.190 nan 0.000 0.468 87 L N -0.163 121.041 121.223 -0.032 0.000 2.257 87 L HA 0.318 4.658 4.340 -0.000 0.000 0.290 87 L C 0.631 177.487 176.870 -0.024 0.000 1.044 87 L CA -0.176 54.648 54.840 -0.027 0.000 0.810 87 L CB 1.445 43.485 42.059 -0.030 0.000 1.193 87 L HN -0.072 nan 8.230 nan 0.000 0.425 88 V N 2.125 122.028 119.914 -0.018 0.000 2.870 88 V HA 0.059 4.179 4.120 -0.000 0.000 0.232 88 V C 0.679 176.766 176.094 -0.013 0.000 1.161 88 V CA 0.317 62.607 62.300 -0.015 0.000 1.204 88 V CB 0.132 31.947 31.823 -0.013 0.000 1.003 88 V HN 0.763 nan 8.190 nan 0.000 0.499 89 K N 0.836 121.229 120.400 -0.011 0.000 2.118 89 K HA 0.327 4.647 4.320 -0.000 0.000 0.267 89 K C 0.405 176.998 176.600 -0.010 0.000 0.991 89 K CA -0.454 55.828 56.287 -0.009 0.000 0.916 89 K CB 1.432 33.927 32.500 -0.008 0.000 1.041 89 K HN 0.163 nan 8.250 nan 0.000 0.455 90 Q N 1.100 120.895 119.800 -0.008 0.000 2.308 90 Q HA -0.156 4.184 4.340 -0.000 0.000 0.209 90 Q C 1.888 177.882 176.000 -0.011 0.000 0.985 90 Q CA 1.704 57.502 55.803 -0.008 0.000 0.881 90 Q CB -0.375 28.361 28.738 -0.004 0.000 0.917 90 Q HN 1.013 nan 8.270 nan 0.000 0.443 91 G N 1.533 110.326 108.800 -0.011 0.000 2.422 91 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 91 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 91 G C 0.999 175.889 174.900 -0.017 0.000 1.146 91 G CA 0.978 46.070 45.100 -0.012 0.000 0.769 91 G HN 0.296 nan 8.290 nan 0.000 0.547 92 D N 0.142 120.531 120.400 -0.018 0.000 2.117 92 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 92 D C 2.324 178.605 176.300 -0.031 0.000 0.982 92 D CA 1.089 55.076 54.000 -0.021 0.000 0.828 92 D CB -0.205 40.584 40.800 -0.018 0.000 0.967 92 D HN 0.304 nan 8.370 nan 0.000 0.464 93 M N 1.381 120.963 119.600 -0.030 0.000 2.175 93 M HA 0.011 4.490 4.480 -0.000 0.000 0.264 93 M C 1.952 178.220 176.300 -0.052 0.000 1.063 93 M CA 1.076 56.353 55.300 -0.039 0.000 1.119 93 M CB -0.367 32.218 32.600 -0.024 0.000 1.377 93 M HN -0.043 nan 8.290 nan 0.000 0.415 94 A N -0.048 122.749 122.820 -0.037 0.000 1.858 94 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 94 A C 2.404 179.954 177.584 -0.056 0.000 1.190 94 A CA 2.211 54.225 52.037 -0.038 0.000 0.617 94 A CB -1.548 17.439 19.000 -0.022 0.000 0.827 94 A HN 0.633 nan 8.150 nan 0.000 0.443 95 A N -0.175 122.615 122.820 -0.050 0.000 1.908 95 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 95 A C 2.147 179.677 177.584 -0.091 0.000 1.181 95 A CA 1.663 53.667 52.037 -0.055 0.000 0.627 95 A CB -0.631 18.347 19.000 -0.036 0.000 0.818 95 A HN 0.524 nan 8.150 nan 0.000 0.445 96 I N -0.591 119.915 120.570 -0.107 0.000 2.202 96 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 96 I C 2.404 178.351 176.117 -0.283 0.000 1.091 96 I CA 1.067 62.262 61.300 -0.174 0.000 1.368 96 I CB -0.348 37.570 38.000 -0.137 0.000 1.058 96 I HN 0.293 nan 8.210 nan 0.000 0.410 97 L N 0.391 121.474 121.223 -0.235 0.000 2.042 97 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 97 L C 2.700 179.432 176.870 -0.231 0.000 1.076 97 L CA 2.058 56.725 54.840 -0.287 0.000 0.749 97 L CB -1.006 40.961 42.059 -0.154 0.000 0.893 97 L HN 0.428 nan 8.230 nan 0.000 0.432 98 T N -4.153 110.315 114.554 -0.143 0.000 3.113 98 T HA -0.069 4.280 4.350 -0.000 0.000 0.263 98 T C 1.719 176.350 174.700 -0.116 0.000 1.143 98 T CA 0.840 62.882 62.100 -0.097 0.000 1.090 98 T CB -0.246 68.588 68.868 -0.055 0.000 0.922 98 T HN 0.414 nan 8.240 nan 0.000 0.521 99 S N 0.599 116.189 115.700 -0.183 0.000 2.548 99 S HA 0.311 4.780 4.470 -0.000 0.000 0.215 99 S C 0.599 175.059 174.600 -0.234 0.000 0.976 99 S CA -0.709 57.390 58.200 -0.167 0.000 0.908 99 S CB -0.656 62.451 63.200 -0.155 0.000 0.781 99 S HN 0.529 nan 8.310 nan 0.000 0.519 100 L N 2.415 123.434 121.223 -0.340 0.000 2.410 100 L HA 0.367 4.707 4.340 -0.000 0.000 0.273 100 L C 0.409 177.236 176.870 -0.072 0.000 1.152 100 L CA -0.025 54.643 54.840 -0.287 0.000 0.855 100 L CB 0.354 42.159 42.059 -0.423 0.000 1.129 100 L HN 0.282 nan 8.230 nan 0.000 0.463 101 E N 2.434 122.653 120.200 0.032 0.000 2.227 101 E HA 0.318 4.668 4.350 -0.000 0.000 0.268 101 E C -0.423 176.198 176.600 0.036 0.000 0.990 101 E CA -1.098 55.321 56.400 0.033 0.000 0.856 101 E CB 1.470 31.202 29.700 0.053 0.000 1.159 101 E HN 0.383 nan 8.360 nan 0.000 0.401 102 R N 0.435 120.937 120.500 0.003 0.000 2.504 102 R HA -0.037 4.303 4.340 -0.000 0.000 0.291 102 R C 0.758 177.064 176.300 0.010 0.000 0.974 102 R CA 1.499 57.587 56.100 -0.020 0.000 1.077 102 R CB -0.353 29.920 30.300 -0.044 0.000 0.926 102 R HN 0.859 nan 8.270 nan 0.000 0.407 103 G N 3.005 111.817 108.800 0.020 0.000 2.199 103 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 103 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 103 G C -0.172 174.786 174.900 0.096 0.000 0.982 103 G CA 0.264 45.388 45.100 0.040 0.000 0.632 103 G HN 0.688 nan 8.290 nan 0.000 0.529 104 D N 0.016 120.498 120.400 0.137 0.000 2.400 104 D HA 0.423 5.063 4.640 -0.000 0.000 0.238 104 D C 0.626 177.074 176.300 0.246 0.000 1.157 104 D CA 0.160 54.267 54.000 0.178 0.000 0.889 104 D CB 1.400 42.338 40.800 0.230 0.000 1.199 104 D HN 0.186 nan 8.370 nan 0.000 0.436 105 V N 2.491 122.534 119.914 0.216 0.000 2.394 105 V HA 0.207 4.327 4.120 -0.000 0.000 0.282 105 V C -0.195 176.070 176.094 0.285 0.000 1.031 105 V CA -0.804 61.641 62.300 0.242 0.000 0.881 105 V CB 1.504 33.403 31.823 0.127 0.000 0.982 105 V HN 0.284 nan 8.190 nan 0.000 0.451 106 L N 6.816 128.245 121.223 0.344 0.000 2.272 106 L HA 0.539 4.879 4.340 -0.000 0.000 0.284 106 L C -0.897 176.164 176.870 0.317 0.000 1.045 106 L CA -0.082 54.910 54.840 0.254 0.000 0.842 106 L CB 0.616 42.756 42.059 0.136 0.000 1.224 106 L HN 0.529 nan 8.230 nan 0.000 0.430 107 F N 6.665 126.678 119.950 0.105 0.000 2.405 107 F HA 0.608 5.135 4.527 -0.000 0.000 0.355 107 F C -0.611 175.237 175.800 0.080 0.000 1.121 107 F CA -1.075 56.973 58.000 0.081 0.000 1.112 107 F CB 0.687 39.690 39.000 0.005 0.000 1.126 107 F HN 0.342 nan 8.300 nan 0.000 0.481 108 I N 5.985 126.284 120.570 -0.452 0.000 2.420 108 I HA 0.169 4.339 4.170 -0.000 0.000 0.282 108 I C -0.674 175.056 176.117 -0.644 0.000 1.019 108 I CA -0.794 60.233 61.300 -0.456 0.000 1.130 108 I CB 1.205 39.127 38.000 -0.131 0.000 1.262 108 I HN 0.491 nan 8.210 nan 0.000 0.454 109 D N 5.326 125.262 120.400 -0.774 0.000 2.339 109 D HA 0.097 4.737 4.640 -0.000 0.000 0.245 109 D C 0.364 176.537 176.300 -0.211 0.000 1.115 109 D CA 0.452 54.177 54.000 -0.459 0.000 0.917 109 D CB 0.727 41.352 40.800 -0.292 0.000 1.192 109 D HN 0.570 nan 8.370 nan 0.000 0.428 110 E N 0.987 121.132 120.200 -0.090 0.000 2.440 110 E HA -0.293 4.057 4.350 -0.000 0.000 0.246 110 E C 1.072 177.531 176.600 -0.234 0.000 1.165 110 E CA 0.115 56.430 56.400 -0.142 0.000 0.726 110 E CB -1.510 28.075 29.700 -0.193 0.000 1.271 110 E HN 0.531 nan 8.360 nan 0.000 0.397 111 I N 1.257 121.783 120.570 -0.073 0.000 2.381 111 I HA -0.315 3.855 4.170 -0.000 0.000 0.255 111 I C 2.371 178.484 176.117 -0.007 0.000 1.140 111 I CA 2.342 63.627 61.300 -0.026 0.000 1.404 111 I CB -0.175 37.865 38.000 0.065 0.000 1.075 111 I HN 0.447 nan 8.210 nan 0.000 0.433 112 H N 0.229 119.301 119.070 0.003 0.000 2.559 112 H HA 0.055 4.611 4.556 -0.000 0.000 0.273 112 H C 1.186 176.517 175.328 0.006 0.000 1.000 112 H CA 0.465 56.520 56.048 0.011 0.000 1.195 112 H CB -0.633 29.132 29.762 0.005 0.000 1.368 112 H HN 0.419 nan 8.280 nan 0.000 0.592 113 R N 0.904 121.146 120.500 -0.430 0.000 2.568 113 R HA 0.314 4.653 4.340 -0.000 0.000 0.288 113 R C -0.199 176.023 176.300 -0.131 0.000 1.077 113 R CA -0.233 55.699 56.100 -0.280 0.000 1.102 113 R CB 0.403 30.500 30.300 -0.339 0.000 1.278 113 R HN 0.183 nan 8.270 nan 0.000 0.560 114 L N 2.666 123.843 121.223 -0.078 0.000 2.290 114 L HA 0.134 4.474 4.340 -0.000 0.000 0.284 114 L C 0.271 177.127 176.870 -0.023 0.000 1.078 114 L CA -0.680 54.135 54.840 -0.041 0.000 0.815 114 L CB 0.710 42.761 42.059 -0.014 0.000 1.162 114 L HN 0.263 nan 8.230 nan 0.000 0.435 115 N N 3.474 122.160 118.700 -0.023 0.000 2.326 115 N HA -0.015 4.725 4.740 -0.000 0.000 0.239 115 N C 0.858 176.362 175.510 -0.011 0.000 1.301 115 N CA -0.584 52.456 53.050 -0.015 0.000 0.909 115 N CB 0.466 38.944 38.487 -0.015 0.000 1.156 115 N HN 0.478 nan 8.380 nan 0.000 0.462 116 K N -0.517 119.876 120.400 -0.011 0.000 2.152 116 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 116 K C 1.444 178.038 176.600 -0.009 0.000 1.048 116 K CA 1.598 57.877 56.287 -0.013 0.000 0.933 116 K CB -1.124 31.367 32.500 -0.015 0.000 0.721 116 K HN 0.603 nan 8.250 nan 0.000 0.447 117 A N 2.538 125.354 122.820 -0.007 0.000 1.828 117 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 117 A C 2.642 180.226 177.584 -0.000 0.000 1.203 117 A CA 2.743 54.777 52.037 -0.005 0.000 0.614 117 A CB -1.118 17.879 19.000 -0.006 0.000 0.844 117 A HN 0.261 nan 8.150 nan 0.000 0.445 118 V N -1.491 118.422 119.914 -0.003 0.000 2.392 118 V HA -0.270 3.849 4.120 -0.000 0.000 0.249 118 V C 2.201 178.303 176.094 0.012 0.000 1.059 118 V CA 2.662 64.962 62.300 0.001 0.000 1.051 118 V CB -1.172 30.646 31.823 -0.008 0.000 0.658 118 V HN 0.693 nan 8.190 nan 0.000 0.455 119 E N 0.130 120.337 120.200 0.012 0.000 2.077 119 E HA -0.246 4.103 4.350 -0.000 0.000 0.193 119 E C 2.312 178.938 176.600 0.044 0.000 0.989 119 E CA 1.555 57.971 56.400 0.026 0.000 0.800 119 E CB -0.108 29.600 29.700 0.013 0.000 0.746 119 E HN 0.675 nan 8.360 nan 0.000 0.452 120 E N 0.473 120.688 120.200 0.025 0.000 2.077 120 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 120 E C 2.179 178.819 176.600 0.066 0.000 0.989 120 E CA 0.617 57.040 56.400 0.038 0.000 0.800 120 E CB -0.294 29.413 29.700 0.011 0.000 0.746 120 E HN 0.269 nan 8.360 nan 0.000 0.452 121 L N 0.766 122.013 121.223 0.041 0.000 2.093 121 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 121 L C 2.252 179.149 176.870 0.044 0.000 1.085 121 L CA 1.049 55.910 54.840 0.036 0.000 0.755 121 L CB -0.424 41.646 42.059 0.019 0.000 0.904 121 L HN 0.090 nan 8.230 nan 0.000 0.435 122 L N -1.612 119.642 121.223 0.053 0.000 2.023 122 L HA -0.198 4.142 4.340 -0.000 0.000 0.205 122 L C 2.360 179.245 176.870 0.025 0.000 1.073 122 L CA 1.825 56.696 54.840 0.051 0.000 0.745 122 L CB -1.107 40.982 42.059 0.051 0.000 0.900 122 L HN 0.376 nan 8.230 nan 0.000 0.435 123 Y N -0.373 119.883 120.300 -0.074 0.000 2.151 123 Y HA -0.328 4.222 4.550 -0.000 0.000 0.284 123 Y C 2.959 178.790 175.900 -0.114 0.000 1.166 123 Y CA 2.057 60.091 58.100 -0.110 0.000 1.163 123 Y CB -0.550 37.862 38.460 -0.079 0.000 0.974 123 Y HN 0.420 nan 8.280 nan 0.000 0.511 124 S N -0.277 115.439 115.700 0.026 0.000 2.348 124 S HA -0.218 4.252 4.470 -0.000 0.000 0.221 124 S C 2.322 176.850 174.600 -0.119 0.000 1.033 124 S CA 1.450 59.626 58.200 -0.039 0.000 1.010 124 S CB -0.917 62.298 63.200 0.025 0.000 0.891 124 S HN 0.605 nan 8.310 nan 0.000 0.442 125 A N 1.844 124.631 122.820 -0.056 0.000 1.986 125 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 125 A C 2.018 179.476 177.584 -0.210 0.000 1.171 125 A CA 1.643 53.674 52.037 -0.010 0.000 0.640 125 A CB -0.990 18.097 19.000 0.146 0.000 0.811 125 A HN 0.869 nan 8.150 nan 0.000 0.451 126 I N -4.180 116.169 120.570 -0.369 0.000 3.735 126 I HA 0.150 4.320 4.170 -0.000 0.000 0.310 126 I C 1.306 177.010 176.117 -0.689 0.000 1.270 126 I CA 0.571 61.471 61.300 -0.666 0.000 1.207 126 I CB -0.106 37.484 38.000 -0.684 0.000 1.013 126 I HN 0.210 nan 8.210 nan 0.000 0.452 127 E N 2.106 121.976 120.200 -0.549 0.000 2.166 127 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 127 E C 0.286 176.665 176.600 -0.368 0.000 0.967 127 E CA 1.095 57.230 56.400 -0.440 0.000 0.840 127 E CB 0.281 29.781 29.700 -0.332 0.000 0.795 127 E HN 0.725 nan 8.360 nan 0.000 0.470 128 D N -1.724 118.470 120.400 -0.344 0.000 2.640 128 D HA -0.002 4.638 4.640 -0.000 0.000 0.282 128 D C -0.449 175.834 176.300 -0.028 0.000 1.558 128 D CA -0.589 53.303 54.000 -0.179 0.000 0.820 128 D CB -1.172 39.584 40.800 -0.073 0.000 1.243 128 D HN 0.067 nan 8.370 nan 0.000 0.456 129 F N 0.817 120.756 119.950 -0.018 0.000 2.891 129 F HA -0.266 4.261 4.527 -0.000 0.000 0.272 129 F C 0.296 176.118 175.800 0.037 0.000 1.004 129 F CA 0.827 58.848 58.000 0.035 0.000 0.938 129 F CB -1.362 37.660 39.000 0.036 0.000 0.939 129 F HN 0.310 nan 8.300 nan 0.000 0.833 130 Q N 0.678 120.558 119.800 0.134 0.000 2.527 130 Q HA 0.716 5.056 4.340 -0.000 0.000 0.280 130 Q C -0.654 175.376 176.000 0.051 0.000 0.977 130 Q CA -0.893 54.964 55.803 0.090 0.000 0.837 130 Q CB 2.274 31.051 28.738 0.065 0.000 1.454 130 Q HN 0.336 nan 8.270 nan 0.000 0.387 131 I N -1.387 119.209 120.570 0.043 0.000 4.216 131 I HA 0.473 4.643 4.170 -0.000 0.000 0.234 131 I C 0.908 177.036 176.117 0.019 0.000 1.279 131 I CA -0.619 60.698 61.300 0.028 0.000 1.321 131 I CB 0.100 38.115 38.000 0.026 0.000 1.449 131 I HN 0.754 nan 8.210 nan 0.000 0.506 132 D N 1.370 121.779 120.400 0.015 0.000 2.149 132 D HA -0.161 4.478 4.640 -0.000 0.000 0.194 132 D C 0.692 176.998 176.300 0.011 0.000 1.001 132 D CA 2.069 56.076 54.000 0.012 0.000 0.849 132 D CB -0.478 40.327 40.800 0.009 0.000 0.939 132 D HN 0.661 nan 8.370 nan 0.000 0.449 148 I N 1.844 122.494 120.570 0.133 0.000 2.474 148 I HA 0.316 4.486 4.170 -0.000 0.000 0.294 148 I C 0.381 176.565 176.117 0.111 0.000 1.005 148 I CA -0.870 60.517 61.300 0.146 0.000 1.113 148 I CB 1.646 39.806 38.000 0.267 0.000 1.289 148 I HN 0.284 nan 8.210 nan 0.000 0.436 149 Q N 5.236 125.055 119.800 0.033 0.000 2.337 149 Q HA 0.218 4.558 4.340 -0.000 0.000 0.270 149 Q C -2.216 173.672 176.000 -0.186 0.000 1.002 149 Q CA -1.505 54.258 55.803 -0.066 0.000 0.888 149 Q CB 0.224 28.939 28.738 -0.038 0.000 1.222 149 Q HN 0.233 nan 8.270 nan 0.000 0.400 150 P HA -0.067 nan 4.420 nan 0.000 0.261 150 P C -0.955 176.128 177.300 -0.362 0.000 1.183 150 P CA 0.639 63.020 63.100 -1.198 0.000 0.761 150 P CB 0.105 31.281 31.700 -0.872 0.000 0.785 151 F N -0.374 119.417 119.950 -0.265 0.000 2.664 151 F HA 0.698 5.225 4.527 -0.000 0.000 0.317 151 F C -0.913 175.011 175.800 0.207 0.000 1.108 151 F CA -1.011 57.008 58.000 0.033 0.000 0.957 151 F CB 0.891 39.941 39.000 0.083 0.000 1.365 151 F HN -0.074 nan 8.300 nan 0.000 0.475 152 T N 3.270 117.998 114.554 0.290 0.000 2.758 152 T HA 0.501 4.851 4.350 -0.000 0.000 0.285 152 T C -0.978 174.014 174.700 0.486 0.000 0.981 152 T CA -0.337 61.905 62.100 0.237 0.000 0.965 152 T CB 1.058 70.021 68.868 0.157 0.000 0.927 152 T HN 0.700 nan 8.240 nan 0.000 0.448 153 L N 5.657 127.211 121.223 0.551 0.000 2.292 153 L HA 0.650 4.990 4.340 -0.000 0.000 0.284 153 L C -0.931 176.225 176.870 0.477 0.000 1.065 153 L CA -0.177 54.937 54.840 0.458 0.000 0.806 153 L CB 0.786 42.883 42.059 0.063 0.000 1.175 153 L HN 0.406 nan 8.230 nan 0.000 0.431 154 V N 5.561 125.748 119.914 0.456 0.000 2.409 154 V HA 0.706 4.826 4.120 -0.000 0.000 0.290 154 V C 0.521 176.881 176.094 0.444 0.000 1.017 154 V CA -0.267 62.301 62.300 0.446 0.000 0.841 154 V CB 1.087 33.128 31.823 0.363 0.000 1.003 154 V HN 0.963 nan 8.190 nan 0.000 0.426 155 G N 3.121 112.117 108.800 0.327 0.000 2.417 155 G HA2 0.770 4.729 3.960 -0.000 0.000 0.334 155 G HA3 0.770 4.729 3.960 -0.000 0.000 0.334 155 G C -0.627 174.327 174.900 0.090 0.000 1.150 155 G CA -0.369 44.823 45.100 0.154 0.000 0.923 155 G HN 1.058 nan 8.290 nan 0.000 0.485 156 A N 0.516 123.376 122.820 0.067 0.000 2.343 156 A HA 0.861 5.181 4.320 -0.000 0.000 0.316 156 A C -0.242 177.391 177.584 0.082 0.000 1.104 156 A CA -0.573 51.538 52.037 0.125 0.000 0.768 156 A CB 2.076 21.241 19.000 0.276 0.000 1.213 156 A HN 1.078 nan 8.150 nan 0.000 0.456 157 T N -0.126 114.471 114.554 0.072 0.000 2.894 157 T HA 0.482 4.832 4.350 -0.000 0.000 0.309 157 T C 1.245 175.949 174.700 0.006 0.000 1.208 157 T CA 0.408 62.574 62.100 0.111 0.000 1.016 157 T CB 1.275 70.186 68.868 0.071 0.000 1.192 157 T HN 1.168 nan 8.240 nan 0.000 0.491 158 T N 1.124 115.654 114.554 -0.039 0.000 2.812 158 T HA 0.117 4.466 4.350 -0.000 0.000 0.264 158 T C 0.817 175.447 174.700 -0.116 0.000 1.042 158 T CA 0.674 62.739 62.100 -0.059 0.000 1.140 158 T CB -0.048 68.797 68.868 -0.038 0.000 0.870 158 T HN 0.500 nan 8.240 nan 0.000 0.445 159 R N 0.450 120.827 120.500 -0.205 0.000 2.538 159 R HA 0.592 4.931 4.340 -0.000 0.000 0.292 159 R C 0.989 177.188 176.300 -0.168 0.000 1.008 159 R CA 0.079 56.081 56.100 -0.164 0.000 0.896 159 R CB 1.301 31.513 30.300 -0.147 0.000 1.187 159 R HN -0.003 nan 8.270 nan 0.000 0.440 160 S N 2.312 117.945 115.700 -0.113 0.000 2.402 160 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 160 S C 1.547 176.109 174.600 -0.063 0.000 1.030 160 S CA 1.940 60.085 58.200 -0.090 0.000 1.003 160 S CB -0.376 62.779 63.200 -0.076 0.000 0.813 160 S HN 0.813 nan 8.310 nan 0.000 0.477 161 G N 1.064 109.824 108.800 -0.065 0.000 2.471 161 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.219 161 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.219 161 G C 1.271 176.147 174.900 -0.040 0.000 1.125 161 G CA 0.556 45.631 45.100 -0.041 0.000 0.775 161 G HN 0.558 nan 8.290 nan 0.000 0.548 162 L N -0.124 121.046 121.223 -0.089 0.000 2.353 162 L HA 0.133 4.473 4.340 -0.000 0.000 0.220 162 L C 1.108 178.005 176.870 0.046 0.000 1.133 162 L CA -0.014 54.783 54.840 -0.072 0.000 0.798 162 L CB -0.426 41.426 42.059 -0.344 0.000 0.922 162 L HN 0.125 nan 8.230 nan 0.000 0.445 163 L N 0.217 121.468 121.223 0.047 0.000 2.395 163 L HA 0.134 4.474 4.340 -0.000 0.000 0.269 163 L C 0.953 177.861 176.870 0.064 0.000 1.133 163 L CA -0.379 54.517 54.840 0.093 0.000 0.812 163 L CB 1.189 43.314 42.059 0.110 0.000 1.125 163 L HN 0.141 nan 8.230 nan 0.000 0.452 164 S N 0.705 116.440 115.700 0.059 0.000 2.568 164 S HA -0.027 4.442 4.470 -0.000 0.000 0.282 164 S C 1.213 175.826 174.600 0.022 0.000 1.338 164 S CA -0.064 58.149 58.200 0.021 0.000 1.045 164 S CB 1.416 64.608 63.200 -0.012 0.000 0.873 164 S HN 0.712 nan 8.310 nan 0.000 0.516 165 S N 3.103 118.802 115.700 -0.000 0.000 2.372 165 S HA -0.064 4.405 4.470 -0.000 0.000 0.227 165 S C -0.888 173.717 174.600 0.007 0.000 1.044 165 S CA 1.765 59.969 58.200 0.006 0.000 1.050 165 S CB -1.576 61.618 63.200 -0.010 0.000 0.901 165 S HN 0.748 nan 8.310 nan 0.000 0.447 166 P HA -0.071 nan 4.420 nan 0.000 0.208 166 P C 1.694 179.042 177.300 0.079 0.000 1.195 166 P CA 0.724 63.743 63.100 -0.134 0.000 0.927 166 P CB -0.235 31.166 31.700 -0.498 0.000 0.778 167 L N -0.452 120.807 121.223 0.059 0.000 2.081 167 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 167 L C 2.389 179.393 176.870 0.223 0.000 1.080 167 L CA 1.902 56.873 54.840 0.219 0.000 0.754 167 L CB -0.978 41.182 42.059 0.168 0.000 0.893 167 L HN -0.153 nan 8.230 nan 0.000 0.433 168 R N -0.225 120.407 120.500 0.221 0.000 2.081 168 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 168 R C 2.277 178.737 176.300 0.267 0.000 1.131 168 R CA 1.567 57.837 56.100 0.283 0.000 0.960 168 R CB -0.698 29.695 30.300 0.155 0.000 0.856 168 R HN 0.693 nan 8.270 nan 0.000 0.436 169 S N 0.052 115.854 115.700 0.170 0.000 2.603 169 S HA 0.040 4.510 4.470 -0.000 0.000 0.229 169 S C 1.466 176.121 174.600 0.091 0.000 0.972 169 S CA 0.178 58.455 58.200 0.128 0.000 0.935 169 S CB -0.020 63.241 63.200 0.102 0.000 0.769 169 S HN 0.138 nan 8.310 nan 0.000 0.536 170 R N 0.114 120.638 120.500 0.041 0.000 2.276 170 R HA 0.337 4.677 4.340 -0.000 0.000 0.196 170 R C -0.610 175.568 176.300 -0.203 0.000 0.961 170 R CA -0.079 55.926 56.100 -0.158 0.000 1.024 170 R CB -0.504 29.579 30.300 -0.362 0.000 0.940 170 R HN 0.487 nan 8.270 nan 0.000 0.480 171 F N -0.260 119.730 119.950 0.067 0.000 2.424 171 F HA 0.242 4.769 4.527 -0.000 0.000 0.356 171 F C 1.778 177.615 175.800 0.062 0.000 1.110 171 F CA -0.256 57.798 58.000 0.090 0.000 1.161 171 F CB 1.425 40.469 39.000 0.073 0.000 1.115 171 F HN 0.001 nan 8.300 nan 0.000 0.507 172 G N 4.116 113.035 108.800 0.199 0.000 2.551 172 G HA2 0.081 4.041 3.960 -0.000 0.000 0.216 172 G HA3 0.081 4.041 3.960 -0.000 0.000 0.216 172 G C 0.432 175.395 174.900 0.105 0.000 1.137 172 G CA 0.219 45.381 45.100 0.103 0.000 0.798 172 G HN 0.517 nan 8.290 nan 0.000 0.536 173 I N 1.071 121.731 120.570 0.150 0.000 2.439 173 I HA 0.394 4.564 4.170 -0.000 0.000 0.283 173 I C -1.064 175.104 176.117 0.086 0.000 1.023 173 I CA -0.558 60.798 61.300 0.093 0.000 1.100 173 I CB 2.307 40.347 38.000 0.066 0.000 1.238 173 I HN -0.147 nan 8.210 nan 0.000 0.445 174 I N 7.172 127.763 120.570 0.036 0.000 2.355 174 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 174 I C -0.595 175.499 176.117 -0.039 0.000 0.999 174 I CA -0.517 60.770 61.300 -0.023 0.000 1.163 174 I CB 1.398 39.388 38.000 -0.017 0.000 1.316 174 I HN 0.334 nan 8.210 nan 0.000 0.454 175 L N 6.609 127.796 121.223 -0.060 0.000 2.276 175 L HA 0.411 4.751 4.340 -0.000 0.000 0.286 175 L C -0.132 176.697 176.870 -0.067 0.000 1.024 175 L CA -0.624 54.181 54.840 -0.059 0.000 0.826 175 L CB 0.890 42.912 42.059 -0.062 0.000 1.211 175 L HN 0.474 nan 8.230 nan 0.000 0.422 176 E N 4.417 124.578 120.200 -0.065 0.000 2.089 176 E HA 0.339 4.689 4.350 -0.000 0.000 0.284 176 E C -0.831 175.719 176.600 -0.083 0.000 1.023 176 E CA -0.700 55.656 56.400 -0.073 0.000 0.819 176 E CB 1.945 31.605 29.700 -0.067 0.000 1.076 176 E HN 0.303 nan 8.360 nan 0.000 0.396 177 L N 3.249 124.419 121.223 -0.089 0.000 2.276 177 L HA 0.248 4.588 4.340 -0.000 0.000 0.286 177 L C 0.439 177.205 176.870 -0.173 0.000 1.061 177 L CA -0.124 54.652 54.840 -0.107 0.000 0.807 177 L CB 0.721 42.754 42.059 -0.043 0.000 1.177 177 L HN 0.325 nan 8.230 nan 0.000 0.429 178 D N 1.349 121.630 120.400 -0.198 0.000 2.442 178 D HA 0.386 5.026 4.640 -0.000 0.000 0.254 178 D C -0.423 175.748 176.300 -0.215 0.000 1.069 178 D CA -0.546 53.315 54.000 -0.231 0.000 1.017 178 D CB 0.879 41.613 40.800 -0.110 0.000 1.172 178 D HN 0.112 nan 8.370 nan 0.000 0.561 179 F N 0.807 120.793 119.950 0.059 0.000 2.589 179 F HA 0.067 4.594 4.527 -0.000 0.000 0.352 179 F C 0.486 176.350 175.800 0.108 0.000 1.168 179 F CA 0.160 58.254 58.000 0.155 0.000 1.353 179 F CB 0.292 39.414 39.000 0.205 0.000 1.116 179 F HN 0.206 nan 8.300 nan 0.000 0.608 180 Y N 0.215 120.665 120.300 0.248 0.000 2.300 180 Y HA 0.252 4.802 4.550 -0.000 0.000 0.328 180 Y C 0.927 176.900 175.900 0.121 0.000 1.270 180 Y CA -1.117 57.062 58.100 0.132 0.000 1.352 180 Y CB 0.557 39.058 38.460 0.068 0.000 1.286 180 Y HN 0.580 nan 8.280 nan 0.000 0.536 181 T N -2.458 112.234 114.554 0.231 0.000 2.849 181 T HA 0.199 4.549 4.350 -0.000 0.000 0.284 181 T C 1.102 175.879 174.700 0.128 0.000 1.004 181 T CA -0.706 61.484 62.100 0.149 0.000 1.021 181 T CB 0.754 69.680 68.868 0.098 0.000 1.013 181 T HN 0.397 nan 8.240 nan 0.000 0.527 182 V N 1.338 121.304 119.914 0.086 0.000 2.407 182 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 182 V C 2.838 178.958 176.094 0.044 0.000 1.055 182 V CA 2.093 64.426 62.300 0.055 0.000 1.049 182 V CB -0.970 30.878 31.823 0.042 0.000 0.662 182 V HN 1.000 nan 8.190 nan 0.000 0.455 183 K N 0.154 120.583 120.400 0.049 0.000 2.057 183 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 183 K C 2.145 178.771 176.600 0.043 0.000 1.049 183 K CA 1.854 58.165 56.287 0.039 0.000 0.931 183 K CB -0.084 32.439 32.500 0.039 0.000 0.714 183 K HN 0.578 nan 8.250 nan 0.000 0.440 184 E N 0.665 120.911 120.200 0.077 0.000 2.051 184 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 184 E C 2.120 178.740 176.600 0.032 0.000 0.991 184 E CA 1.288 57.746 56.400 0.097 0.000 0.799 184 E CB -0.080 29.756 29.700 0.226 0.000 0.748 184 E HN 0.265 nan 8.360 nan 0.000 0.449 185 L N 1.130 122.366 121.223 0.022 0.000 2.046 185 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 185 L C 2.664 179.499 176.870 -0.057 0.000 1.077 185 L CA 1.176 55.979 54.840 -0.062 0.000 0.747 185 L CB -0.439 41.594 42.059 -0.043 0.000 0.896 185 L HN 0.077 nan 8.230 nan 0.000 0.432 186 K N 0.607 120.993 120.400 -0.023 0.000 2.063 186 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 186 K C 1.889 178.471 176.600 -0.030 0.000 1.048 186 K CA 1.771 58.044 56.287 -0.023 0.000 0.928 186 K CB 0.003 32.499 32.500 -0.006 0.000 0.713 186 K HN 0.414 nan 8.250 nan 0.000 0.442 187 E N 0.441 120.627 120.200 -0.024 0.000 2.077 187 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 187 E C 2.108 178.674 176.600 -0.056 0.000 0.989 187 E CA 1.356 57.739 56.400 -0.027 0.000 0.800 187 E CB -0.125 29.568 29.700 -0.011 0.000 0.746 187 E HN 0.353 nan 8.360 nan 0.000 0.452 188 I N 0.842 121.358 120.570 -0.089 0.000 2.315 188 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 188 I C 2.291 178.338 176.117 -0.117 0.000 1.117 188 I CA 0.948 62.166 61.300 -0.136 0.000 1.404 188 I CB -0.143 37.725 38.000 -0.220 0.000 1.071 188 I HN 0.104 nan 8.210 nan 0.000 0.419 189 I N 0.633 121.146 120.570 -0.094 0.000 2.202 189 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 189 I C 2.430 178.514 176.117 -0.055 0.000 1.091 189 I CA 1.439 62.693 61.300 -0.076 0.000 1.368 189 I CB -0.301 37.663 38.000 -0.061 0.000 1.058 189 I HN 0.110 nan 8.210 nan 0.000 0.410 190 K N 0.275 120.649 120.400 -0.043 0.000 2.147 190 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 190 K C 2.250 178.833 176.600 -0.029 0.000 1.049 190 K CA 1.080 57.350 56.287 -0.028 0.000 0.936 190 K CB -0.174 32.315 32.500 -0.020 0.000 0.722 190 K HN 0.245 nan 8.250 nan 0.000 0.446 191 R N 0.843 121.317 120.500 -0.043 0.000 2.073 191 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 191 R C 2.192 178.463 176.300 -0.049 0.000 1.120 191 R CA 1.289 57.362 56.100 -0.043 0.000 0.967 191 R CB -0.170 30.094 30.300 -0.061 0.000 0.862 191 R HN 0.146 nan 8.270 nan 0.000 0.436 192 A N 0.883 123.659 122.820 -0.074 0.000 1.902 192 A HA -0.064 4.255 4.320 -0.000 0.000 0.217 192 A C 2.361 179.929 177.584 -0.026 0.000 1.181 192 A CA 1.571 53.557 52.037 -0.085 0.000 0.623 192 A CB -0.727 18.205 19.000 -0.114 0.000 0.818 192 A HN 0.545 nan 8.150 nan 0.000 0.443 193 A N -0.731 122.078 122.820 -0.018 0.000 1.877 193 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 193 A C 2.494 180.091 177.584 0.022 0.000 1.186 193 A CA 2.207 54.247 52.037 0.004 0.000 0.620 193 A CB -1.033 17.965 19.000 -0.004 0.000 0.822 193 A HN 0.583 nan 8.150 nan 0.000 0.443 194 S N -0.449 115.260 115.700 0.015 0.000 2.370 194 S HA -0.103 4.367 4.470 -0.000 0.000 0.226 194 S C 1.866 176.498 174.600 0.053 0.000 1.033 194 S CA 1.502 59.717 58.200 0.025 0.000 1.011 194 S CB -0.489 62.720 63.200 0.015 0.000 0.852 194 S HN 0.484 nan 8.310 nan 0.000 0.457 195 L N 0.488 121.756 121.223 0.074 0.000 2.275 195 L HA 0.089 4.429 4.340 -0.000 0.000 0.215 195 L C 2.006 179.028 176.870 0.253 0.000 1.119 195 L CA 0.786 55.726 54.840 0.167 0.000 0.790 195 L CB -0.320 41.839 42.059 0.166 0.000 0.919 195 L HN 0.395 nan 8.230 nan 0.000 0.443 196 M N -0.939 118.769 119.600 0.181 0.000 2.453 196 M HA 0.069 4.549 4.480 -0.000 0.000 0.239 196 M C -0.349 175.993 176.300 0.070 0.000 1.151 196 M CA 0.143 55.540 55.300 0.162 0.000 0.989 196 M CB 0.274 32.958 32.600 0.140 0.000 1.548 196 M HN 0.065 nan 8.290 nan 0.000 0.479 197 D N 1.571 122.003 120.400 0.054 0.000 2.746 197 D HA -0.101 4.539 4.640 -0.000 0.000 0.236 197 D C -0.524 175.788 176.300 0.019 0.000 1.129 197 D CA 0.676 54.691 54.000 0.026 0.000 0.691 197 D CB -1.514 39.292 40.800 0.009 0.000 1.077 197 D HN 0.406 nan 8.370 nan 0.000 0.432 198 V N -2.961 116.966 119.914 0.022 0.000 2.709 198 V HA 0.594 4.714 4.120 -0.000 0.000 0.308 198 V C 0.163 176.263 176.094 0.010 0.000 1.062 198 V CA -1.026 61.282 62.300 0.014 0.000 0.901 198 V CB 2.610 34.442 31.823 0.015 0.000 1.003 198 V HN -0.017 nan 8.190 nan 0.000 0.425 199 E N 3.394 123.598 120.200 0.007 0.000 2.313 199 E HA 0.708 5.058 4.350 -0.000 0.000 0.272 199 E C -0.836 175.765 176.600 0.003 0.000 1.038 199 E CA -0.503 55.900 56.400 0.004 0.000 0.863 199 E CB 2.650 32.353 29.700 0.004 0.000 1.060 199 E HN 0.785 nan 8.360 nan 0.000 0.402 200 I N 0.825 121.396 120.570 0.001 0.000 2.752 200 I HA 0.178 4.348 4.170 -0.000 0.000 0.295 200 I C -0.997 175.119 176.117 -0.001 0.000 1.219 200 I CA -0.555 60.745 61.300 -0.001 0.000 1.030 200 I CB 1.766 39.763 38.000 -0.004 0.000 1.259 200 I HN 0.493 nan 8.210 nan 0.000 0.423 201 E N 4.267 124.467 120.200 -0.001 0.000 2.343 201 E HA 0.049 4.399 4.350 -0.000 0.000 0.269 201 E C -0.126 176.474 176.600 -0.000 0.000 1.047 201 E CA -0.120 56.280 56.400 0.000 0.000 0.874 201 E CB 1.389 31.090 29.700 0.001 0.000 1.033 201 E HN 0.666 nan 8.360 nan 0.000 0.409 202 D N 2.534 122.935 120.400 0.001 0.000 2.116 202 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 202 D C 1.765 178.066 176.300 0.001 0.000 0.998 202 D CA 1.986 55.986 54.000 0.001 0.000 0.836 202 D CB 0.067 40.868 40.800 0.002 0.000 0.951 202 D HN 0.514 nan 8.370 nan 0.000 0.449 203 A N 0.151 122.972 122.820 0.003 0.000 1.978 203 A HA 0.026 4.346 4.320 -0.000 0.000 0.220 203 A C 2.328 179.914 177.584 0.002 0.000 1.170 203 A CA 2.102 54.141 52.037 0.004 0.000 0.636 203 A CB -0.950 18.053 19.000 0.005 0.000 0.810 203 A HN 0.373 nan 8.150 nan 0.000 0.448 204 A N -0.218 122.603 122.820 0.001 0.000 1.897 204 A HA 0.247 4.566 4.320 -0.000 0.000 0.215 204 A C 2.487 180.068 177.584 -0.005 0.000 1.181 204 A CA 1.775 53.811 52.037 -0.001 0.000 0.620 204 A CB -0.957 18.042 19.000 -0.002 0.000 0.821 204 A HN 1.018 nan 8.150 nan 0.000 0.443 205 A N -0.180 122.636 122.820 -0.007 0.000 1.933 205 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 205 A C 1.946 179.524 177.584 -0.011 0.000 1.175 205 A CA 2.068 54.097 52.037 -0.012 0.000 0.628 205 A CB -0.442 18.551 19.000 -0.013 0.000 0.814 205 A HN 0.598 nan 8.150 nan 0.000 0.444 206 E N -0.401 119.797 120.200 -0.004 0.000 2.072 206 E HA -0.181 4.168 4.350 -0.000 0.000 0.191 206 E C 1.960 178.560 176.600 0.000 0.000 0.985 206 E CA 1.570 57.970 56.400 0.000 0.000 0.801 206 E CB -0.325 29.378 29.700 0.005 0.000 0.750 206 E HN 0.584 nan 8.360 nan 0.000 0.452 207 M N -0.202 119.398 119.600 0.000 0.000 2.117 207 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 207 M C 1.824 178.121 176.300 -0.005 0.000 1.065 207 M CA 1.520 56.821 55.300 0.002 0.000 1.114 207 M CB -0.054 32.548 32.600 0.004 0.000 1.361 207 M HN 0.213 nan 8.290 nan 0.000 0.408 208 I N -0.073 120.490 120.570 -0.013 0.000 2.252 208 I HA -0.207 3.962 4.170 -0.000 0.000 0.245 208 I C 2.618 178.715 176.117 -0.034 0.000 1.102 208 I CA 1.016 62.301 61.300 -0.024 0.000 1.385 208 I CB -0.708 37.275 38.000 -0.029 0.000 1.064 208 I HN 0.346 nan 8.210 nan 0.000 0.414 209 A N 1.062 123.865 122.820 -0.029 0.000 1.883 209 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 209 A C 2.272 179.841 177.584 -0.025 0.000 1.186 209 A CA 1.765 53.784 52.037 -0.031 0.000 0.624 209 A CB -0.529 18.461 19.000 -0.016 0.000 0.822 209 A HN 0.325 nan 8.150 nan 0.000 0.444 210 K N -0.895 119.500 120.400 -0.009 0.000 2.360 210 K HA -0.061 4.259 4.320 -0.000 0.000 0.201 210 K C 1.419 178.012 176.600 -0.011 0.000 1.046 210 K CA 1.086 57.376 56.287 0.004 0.000 0.945 210 K CB -0.069 32.442 32.500 0.018 0.000 0.750 210 K HN 0.396 nan 8.250 nan 0.000 0.464 211 R N -0.490 119.990 120.500 -0.033 0.000 2.468 211 R HA 0.147 4.487 4.340 -0.000 0.000 0.280 211 R C 0.583 176.819 176.300 -0.107 0.000 0.963 211 R CA -0.051 56.018 56.100 -0.052 0.000 1.083 211 R CB 0.817 31.102 30.300 -0.026 0.000 1.200 211 R HN -0.063 nan 8.270 nan 0.000 0.541 212 S N 0.785 116.407 115.700 -0.131 0.000 2.634 212 S HA 0.120 4.590 4.470 -0.000 0.000 0.221 212 S C 0.284 174.711 174.600 -0.289 0.000 0.952 212 S CA -0.286 57.815 58.200 -0.165 0.000 0.930 212 S CB 0.114 63.242 63.200 -0.120 0.000 0.780 212 S HN 0.293 nan 8.310 nan 0.000 0.498 213 R N 0.690 120.883 120.500 -0.512 0.000 3.405 213 R HA -0.209 4.131 4.340 -0.000 0.000 0.258 213 R C 1.078 176.881 176.300 -0.828 0.000 1.030 213 R CA 0.298 55.684 56.100 -1.191 0.000 0.691 213 R CB -2.318 27.398 30.300 -0.973 0.000 1.093 213 R HN 0.619 nan 8.270 nan 0.000 0.448 214 G N -0.977 107.627 108.800 -0.327 0.000 2.200 214 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.267 214 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.267 214 G C 0.114 175.182 174.900 0.278 0.000 0.993 214 G CA 1.096 46.243 45.100 0.078 0.000 0.701 214 G HN 0.416 nan 8.290 nan 0.000 0.524 215 T N 0.376 114.970 114.554 0.066 0.000 2.792 215 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 215 T C -1.153 173.470 174.700 -0.127 0.000 0.990 215 T CA -1.002 61.132 62.100 0.058 0.000 0.960 215 T CB 2.703 71.616 68.868 0.075 0.000 0.939 215 T HN -0.117 nan 8.240 nan 0.000 0.439 216 P HA -0.142 nan 4.420 nan 0.000 0.215 216 P C 1.729 178.907 177.300 -0.204 0.000 1.157 216 P CA 0.846 63.737 63.100 -0.348 0.000 0.874 216 P CB 0.235 31.629 31.700 -0.509 0.000 0.790 217 R N 0.075 120.491 120.500 -0.141 0.000 2.096 217 R HA -0.172 4.167 4.340 -0.000 0.000 0.240 217 R C 2.152 178.397 176.300 -0.092 0.000 1.139 217 R CA 1.889 57.930 56.100 -0.100 0.000 0.952 217 R CB -0.965 29.300 30.300 -0.057 0.000 0.854 217 R HN 0.134 nan 8.270 nan 0.000 0.436 218 I N 0.729 121.246 120.570 -0.088 0.000 2.179 218 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 218 I C 2.680 178.742 176.117 -0.092 0.000 1.088 218 I CA 1.288 62.538 61.300 -0.085 0.000 1.357 218 I CB -0.571 37.369 38.000 -0.100 0.000 1.051 218 I HN 0.354 nan 8.210 nan 0.000 0.409 219 A N 1.135 123.887 122.820 -0.113 0.000 1.908 219 A HA -0.197 4.122 4.320 -0.000 0.000 0.218 219 A C 2.290 179.814 177.584 -0.100 0.000 1.181 219 A CA 1.679 53.651 52.037 -0.109 0.000 0.627 219 A CB -0.845 18.075 19.000 -0.134 0.000 0.818 219 A HN 0.416 nan 8.150 nan 0.000 0.445 220 I N -1.262 119.238 120.570 -0.116 0.000 2.286 220 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 220 I C 2.750 178.819 176.117 -0.079 0.000 1.104 220 I CA 1.088 62.321 61.300 -0.111 0.000 1.397 220 I CB -0.298 37.617 38.000 -0.143 0.000 1.072 220 I HN 0.273 nan 8.210 nan 0.000 0.417 221 R N 0.501 120.960 120.500 -0.069 0.000 2.092 221 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 221 R C 2.315 178.594 176.300 -0.035 0.000 1.119 221 R CA 1.076 57.149 56.100 -0.045 0.000 0.970 221 R CB -0.275 30.003 30.300 -0.038 0.000 0.864 221 R HN 0.347 nan 8.270 nan 0.000 0.440 222 L N -0.025 121.172 121.223 -0.043 0.000 2.056 222 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 222 L C 2.299 179.152 176.870 -0.029 0.000 1.078 222 L CA 1.408 56.228 54.840 -0.033 0.000 0.749 222 L CB -0.647 41.388 42.059 -0.041 0.000 0.901 222 L HN 0.198 nan 8.230 nan 0.000 0.433 223 T N -0.422 114.110 114.554 -0.038 0.000 2.759 223 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 223 T C 1.875 176.565 174.700 -0.016 0.000 1.042 223 T CA 1.275 63.357 62.100 -0.030 0.000 1.140 223 T CB -0.108 68.735 68.868 -0.042 0.000 0.864 223 T HN 0.298 nan 8.240 nan 0.000 0.455 224 K N 0.554 120.944 120.400 -0.015 0.000 2.097 224 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 224 K C 2.617 179.219 176.600 0.004 0.000 1.049 224 K CA 0.789 57.077 56.287 0.002 0.000 0.933 224 K CB -0.036 32.468 32.500 0.006 0.000 0.717 224 K HN 0.115 nan 8.250 nan 0.000 0.442 225 R N 0.566 121.065 120.500 -0.003 0.000 2.090 225 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 225 R C 2.252 178.551 176.300 -0.000 0.000 1.110 225 R CA 0.832 56.932 56.100 -0.001 0.000 0.973 225 R CB -0.623 29.675 30.300 -0.003 0.000 0.869 225 R HN 0.069 nan 8.270 nan 0.000 0.440 226 V N 1.232 121.144 119.914 -0.004 0.000 2.515 226 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 226 V C 2.612 178.707 176.094 0.001 0.000 1.058 226 V CA 1.520 63.818 62.300 -0.003 0.000 1.064 226 V CB -0.579 31.241 31.823 -0.006 0.000 0.675 226 V HN 0.284 nan 8.190 nan 0.000 0.461 227 R N 0.250 120.752 120.500 0.003 0.000 2.096 227 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 227 R C 1.941 178.245 176.300 0.007 0.000 1.127 227 R CA 1.923 58.027 56.100 0.007 0.000 0.968 227 R CB -0.296 30.012 30.300 0.014 0.000 0.861 227 R HN 0.464 nan 8.270 nan 0.000 0.440 228 D N 0.456 120.860 120.400 0.007 0.000 2.144 228 D HA -0.190 4.449 4.640 -0.000 0.000 0.199 228 D C 1.743 178.045 176.300 0.004 0.000 0.984 228 D CA 1.255 55.259 54.000 0.006 0.000 0.834 228 D CB -0.140 40.663 40.800 0.006 0.000 0.955 228 D HN 0.223 nan 8.370 nan 0.000 0.465 229 M N 0.616 120.218 119.600 0.003 0.000 2.099 229 M HA -0.063 4.417 4.480 -0.000 0.000 0.262 229 M C 2.030 178.332 176.300 0.002 0.000 1.067 229 M CA 1.063 56.364 55.300 0.002 0.000 1.124 229 M CB -0.490 32.111 32.600 0.002 0.000 1.353 229 M HN 0.069 nan 8.290 nan 0.000 0.410 230 L N -0.786 120.438 121.223 0.003 0.000 2.043 230 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 230 L C 1.862 178.734 176.870 0.002 0.000 1.075 230 L CA 2.204 57.046 54.840 0.003 0.000 0.752 230 L CB -0.874 41.187 42.059 0.003 0.000 0.891 230 L HN 0.378 nan 8.230 nan 0.000 0.432 231 T N -0.262 114.293 114.554 0.003 0.000 2.674 231 T HA -0.198 4.152 4.350 -0.000 0.000 0.265 231 T C 1.900 176.601 174.700 0.001 0.000 1.039 231 T CA 2.087 64.188 62.100 0.002 0.000 1.150 231 T CB -0.682 68.188 68.868 0.003 0.000 0.864 231 T HN 0.482 nan 8.240 nan 0.000 0.427 232 V N 1.524 121.439 119.914 0.002 0.000 2.515 232 V HA -0.054 4.066 4.120 -0.000 0.000 0.250 232 V C 2.526 178.621 176.094 0.001 0.000 1.058 232 V CA 1.570 63.871 62.300 0.001 0.000 1.064 232 V CB -1.467 30.357 31.823 0.001 0.000 0.675 232 V HN 0.481 nan 8.190 nan 0.000 0.461 233 V N -2.753 117.162 119.914 0.001 0.000 3.623 233 V HA 0.308 4.428 4.120 -0.000 0.000 0.271 233 V C 1.058 177.153 176.094 0.001 0.000 1.248 233 V CA 0.236 62.537 62.300 0.001 0.000 1.156 233 V CB -1.532 30.292 31.823 0.001 0.000 0.870 233 V HN 0.726 nan 8.190 nan 0.000 0.453 234 K N 0.381 120.781 120.400 0.001 0.000 3.653 234 K HA -0.134 4.186 4.320 -0.000 0.000 0.275 234 K C 0.202 176.802 176.600 0.001 0.000 0.962 234 K CA 0.531 56.818 56.287 0.001 0.000 0.773 234 K CB -1.782 30.718 32.500 0.000 0.000 1.463 234 K HN 0.959 nan 8.250 nan 0.000 0.450 235 A N 1.050 123.871 122.820 0.001 0.000 2.311 235 A HA 0.400 4.720 4.320 -0.000 0.000 0.334 235 A C 1.088 178.672 177.584 0.001 0.000 1.139 235 A CA -0.263 51.775 52.037 0.001 0.000 0.830 235 A CB 0.670 19.671 19.000 0.002 0.000 1.234 235 A HN 0.444 nan 8.150 nan 0.000 0.483 236 D N 0.052 120.453 120.400 0.001 0.000 2.289 236 D HA -0.015 4.625 4.640 -0.000 0.000 0.207 236 D C 0.496 176.797 176.300 0.002 0.000 0.966 236 D CA 0.664 54.665 54.000 0.002 0.000 0.868 236 D CB 0.111 40.912 40.800 0.001 0.000 0.943 236 D HN 0.684 nan 8.370 nan 0.000 0.514 237 R N -0.857 119.644 120.500 0.002 0.000 2.690 237 R HA 0.484 4.824 4.340 -0.000 0.000 0.269 237 R C -1.127 175.174 176.300 0.002 0.000 1.037 237 R CA -0.893 55.208 56.100 0.002 0.000 0.877 237 R CB 0.378 30.679 30.300 0.002 0.000 1.255 237 R HN -0.159 nan 8.270 nan 0.000 0.467 238 I N 3.092 123.663 120.570 0.001 0.000 2.452 238 I HA 0.101 4.271 4.170 -0.000 0.000 0.287 238 I C -0.297 175.820 176.117 0.000 0.000 1.079 238 I CA -0.189 61.112 61.300 0.001 0.000 1.387 238 I CB 0.334 38.333 38.000 -0.001 0.000 1.404 238 I HN 0.709 nan 8.210 nan 0.000 0.522 239 N N 2.231 120.931 118.700 0.001 0.000 2.653 239 N HA 0.324 5.064 4.740 -0.000 0.000 0.294 239 N C 0.751 176.262 175.510 0.002 0.000 1.305 239 N CA -0.484 52.567 53.050 0.002 0.000 0.827 239 N CB 0.280 38.768 38.487 0.002 0.000 1.415 239 N HN 0.496 nan 8.380 nan 0.000 0.546 240 T N -3.698 110.858 114.554 0.003 0.000 2.759 240 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 240 T C 1.197 175.899 174.700 0.004 0.000 1.042 240 T CA 1.820 63.922 62.100 0.004 0.000 1.140 240 T CB -0.626 68.245 68.868 0.006 0.000 0.864 240 T HN 0.591 nan 8.240 nan 0.000 0.455 241 D N 1.286 121.689 120.400 0.004 0.000 2.123 241 D HA -0.052 4.588 4.640 -0.000 0.000 0.196 241 D C 1.962 178.265 176.300 0.003 0.000 0.992 241 D CA 1.026 55.029 54.000 0.004 0.000 0.833 241 D CB -0.476 40.326 40.800 0.004 0.000 0.954 241 D HN 0.533 nan 8.370 nan 0.000 0.455 242 I N -0.410 120.162 120.570 0.003 0.000 2.315 242 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 242 I C 2.292 178.410 176.117 0.002 0.000 1.117 242 I CA 0.417 61.718 61.300 0.002 0.000 1.404 242 I CB -0.051 37.950 38.000 0.001 0.000 1.071 242 I HN 0.009 nan 8.210 nan 0.000 0.419 243 V N 1.028 120.943 119.914 0.001 0.000 2.307 243 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 243 V C 2.380 178.476 176.094 0.003 0.000 1.045 243 V CA 1.603 63.903 62.300 0.001 0.000 1.024 243 V CB -0.476 31.347 31.823 -0.000 0.000 0.651 243 V HN 0.349 nan 8.190 nan 0.000 0.449 244 L N -0.438 120.788 121.223 0.005 0.000 2.042 244 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 244 L C 2.611 179.485 176.870 0.006 0.000 1.076 244 L CA 1.809 56.653 54.840 0.007 0.000 0.749 244 L CB -0.684 41.380 42.059 0.008 0.000 0.893 244 L HN 0.288 nan 8.230 nan 0.000 0.432 245 K N -0.567 119.836 120.400 0.005 0.000 2.063 245 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 245 K C 2.083 178.686 176.600 0.004 0.000 1.048 245 K CA 1.941 58.230 56.287 0.004 0.000 0.928 245 K CB -0.350 32.152 32.500 0.003 0.000 0.713 245 K HN 0.317 nan 8.250 nan 0.000 0.442 246 T N 1.355 115.910 114.554 0.003 0.000 2.737 246 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 246 T C 1.814 176.516 174.700 0.004 0.000 1.038 246 T CA 1.134 63.235 62.100 0.002 0.000 1.144 246 T CB -0.058 68.811 68.868 0.000 0.000 0.866 246 T HN 0.083 nan 8.240 nan 0.000 0.434 247 M N 1.398 121.000 119.600 0.004 0.000 2.149 247 M HA -0.067 4.413 4.480 -0.000 0.000 0.261 247 M C 2.118 178.423 176.300 0.009 0.000 1.064 247 M CA 1.401 56.705 55.300 0.007 0.000 1.102 247 M CB -1.188 31.417 32.600 0.009 0.000 1.369 247 M HN 0.403 nan 8.290 nan 0.000 0.408 248 E N -0.246 119.959 120.200 0.008 0.000 2.051 248 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 248 E C 2.168 178.772 176.600 0.006 0.000 0.991 248 E CA 1.218 57.623 56.400 0.007 0.000 0.799 248 E CB -0.108 29.596 29.700 0.005 0.000 0.748 248 E HN 0.249 nan 8.360 nan 0.000 0.449 249 V N 1.365 121.283 119.914 0.006 0.000 2.407 249 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 249 V C 2.078 178.177 176.094 0.008 0.000 1.055 249 V CA 1.411 63.715 62.300 0.006 0.000 1.049 249 V CB -0.306 31.520 31.823 0.005 0.000 0.662 249 V HN 0.279 nan 8.190 nan 0.000 0.455 250 L N -0.394 120.835 121.223 0.009 0.000 2.599 250 L HA 0.166 4.506 4.340 -0.000 0.000 0.230 250 L C 1.011 177.891 176.870 0.017 0.000 1.141 250 L CA 0.313 55.160 54.840 0.012 0.000 0.877 250 L CB -0.541 41.523 42.059 0.009 0.000 1.009 250 L HN 0.455 nan 8.230 nan 0.000 0.447 251 N N 1.135 119.844 118.700 0.015 0.000 2.754 251 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 251 N C -0.448 175.076 175.510 0.023 0.000 1.093 251 N CA 0.372 53.433 53.050 0.017 0.000 0.699 251 N CB -0.388 38.112 38.487 0.020 0.000 1.016 251 N HN 0.122 nan 8.380 nan 0.000 0.552 252 I N 1.856 122.438 120.570 0.020 0.000 2.339 252 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 252 I C 0.801 176.937 176.117 0.032 0.000 0.994 252 I CA -0.510 60.804 61.300 0.023 0.000 1.191 252 I CB 1.139 39.146 38.000 0.011 0.000 1.343 252 I HN 0.127 nan 8.210 nan 0.000 0.458 253 D N 5.204 125.635 120.400 0.052 0.000 2.433 253 D HA 0.004 4.644 4.640 -0.000 0.000 0.255 253 D C 0.957 177.314 176.300 0.094 0.000 1.226 253 D CA -0.361 53.690 54.000 0.084 0.000 1.015 253 D CB 0.656 41.537 40.800 0.135 0.000 1.091 253 D HN 0.584 nan 8.370 nan 0.000 0.527 254 D N -0.892 119.586 120.400 0.130 0.000 2.351 254 D HA -0.203 4.437 4.640 -0.000 0.000 0.216 254 D C 0.555 176.912 176.300 0.094 0.000 0.968 254 D CA 0.771 54.835 54.000 0.107 0.000 0.899 254 D CB -0.046 40.826 40.800 0.120 0.000 0.907 254 D HN 0.394 nan 8.370 nan 0.000 0.514 255 E N -0.304 119.951 120.200 0.092 0.000 2.476 255 E HA 0.178 4.527 4.350 -0.000 0.000 0.196 255 E C 1.412 178.045 176.600 0.056 0.000 1.029 255 E CA 0.465 56.896 56.400 0.052 0.000 0.896 255 E CB 0.589 30.222 29.700 -0.111 0.000 1.012 255 E HN 0.519 nan 8.360 nan 0.000 0.475 256 G N 1.478 110.292 108.800 0.024 0.000 2.179 256 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 256 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 256 G C 0.410 175.292 174.900 -0.030 0.000 0.977 256 G CA 0.237 45.320 45.100 -0.028 0.000 0.641 256 G HN 0.244 nan 8.290 nan 0.000 0.533 257 L N 1.755 122.977 121.223 -0.002 0.000 2.416 257 L HA 0.409 4.749 4.340 -0.000 0.000 0.272 257 L C 0.884 177.770 176.870 0.027 0.000 1.161 257 L CA -0.148 54.689 54.840 -0.005 0.000 0.845 257 L CB 0.362 42.385 42.059 -0.061 0.000 1.119 257 L HN 0.454 nan 8.230 nan 0.000 0.464 258 D N 1.034 121.467 120.400 0.055 0.000 2.539 258 D HA 0.125 4.765 4.640 -0.000 0.000 0.276 258 D C 0.675 177.019 176.300 0.073 0.000 1.206 258 D CA -0.631 53.414 54.000 0.075 0.000 1.081 258 D CB 0.554 41.424 40.800 0.116 0.000 1.142 258 D HN 0.467 nan 8.370 nan 0.000 0.595 259 E N -1.082 119.169 120.200 0.085 0.000 2.058 259 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 259 E C 1.658 178.315 176.600 0.094 0.000 0.997 259 E CA 1.041 57.487 56.400 0.076 0.000 0.801 259 E CB -0.331 29.418 29.700 0.081 0.000 0.746 259 E HN 0.371 nan 8.360 nan 0.000 0.450 260 F N 2.221 122.146 119.950 -0.041 0.000 2.134 260 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 260 F C 1.751 177.464 175.800 -0.145 0.000 1.097 260 F CA 1.370 59.285 58.000 -0.142 0.000 1.264 260 F CB -0.167 38.659 39.000 -0.290 0.000 1.001 260 F HN -0.078 nan 8.300 nan 0.000 0.479 261 D N 0.018 120.375 120.400 -0.072 0.000 2.116 261 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 261 D C 2.437 178.610 176.300 -0.211 0.000 0.998 261 D CA 1.379 55.304 54.000 -0.124 0.000 0.836 261 D CB -0.337 40.470 40.800 0.011 0.000 0.951 261 D HN 0.327 nan 8.370 nan 0.000 0.449 262 R N 0.561 120.979 120.500 -0.137 0.000 2.096 262 R HA -0.093 4.246 4.340 -0.000 0.000 0.235 262 R C 2.290 178.496 176.300 -0.157 0.000 1.127 262 R CA 0.908 56.934 56.100 -0.122 0.000 0.968 262 R CB -0.121 30.147 30.300 -0.055 0.000 0.861 262 R HN 0.129 nan 8.270 nan 0.000 0.440 263 K N 1.079 121.360 120.400 -0.198 0.000 2.097 263 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 263 K C 1.936 178.353 176.600 -0.306 0.000 1.049 263 K CA 1.123 57.286 56.287 -0.207 0.000 0.933 263 K CB 0.005 32.409 32.500 -0.159 0.000 0.717 263 K HN 0.089 nan 8.250 nan 0.000 0.442 264 I N 0.973 121.251 120.570 -0.487 0.000 2.179 264 I HA -0.303 3.866 4.170 -0.000 0.000 0.242 264 I C 2.108 178.079 176.117 -0.244 0.000 1.088 264 I CA 1.141 62.191 61.300 -0.418 0.000 1.357 264 I CB -0.205 37.510 38.000 -0.475 0.000 1.051 264 I HN 0.166 nan 8.210 nan 0.000 0.409 265 L N 0.366 121.450 121.223 -0.232 0.000 2.046 265 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 265 L C 2.532 179.248 176.870 -0.257 0.000 1.077 265 L CA 1.502 56.212 54.840 -0.217 0.000 0.747 265 L CB -0.641 41.293 42.059 -0.208 0.000 0.896 265 L HN 0.177 nan 8.230 nan 0.000 0.432 266 K N -0.530 119.740 120.400 -0.216 0.000 2.097 266 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 266 K C 2.097 178.601 176.600 -0.160 0.000 1.049 266 K CA 1.696 57.858 56.287 -0.208 0.000 0.933 266 K CB -0.273 32.195 32.500 -0.052 0.000 0.717 266 K HN 0.263 nan 8.250 nan 0.000 0.442 267 T N 1.696 116.186 114.554 -0.107 0.000 2.777 267 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 267 T C 1.900 176.625 174.700 0.042 0.000 1.040 267 T CA 1.008 63.089 62.100 -0.031 0.000 1.141 267 T CB -0.137 68.732 68.868 0.002 0.000 0.868 267 T HN 0.130 nan 8.240 nan 0.000 0.444 268 I N 0.497 121.071 120.570 0.006 0.000 2.179 268 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 268 I C 2.251 178.367 176.117 -0.001 0.000 1.088 268 I CA 1.281 62.621 61.300 0.066 0.000 1.357 268 I CB -0.375 37.596 38.000 -0.048 0.000 1.051 268 I HN 0.218 nan 8.210 nan 0.000 0.409 269 I N 0.540 120.998 120.570 -0.187 0.000 2.142 269 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 269 I C 2.503 178.542 176.117 -0.131 0.000 1.078 269 I CA 1.663 62.801 61.300 -0.270 0.000 1.343 269 I CB -0.330 37.244 38.000 -0.710 0.000 1.046 269 I HN 0.254 nan 8.210 nan 0.000 0.405 270 E N 0.663 120.779 120.200 -0.139 0.000 2.033 270 E HA -0.090 4.259 4.350 -0.000 0.000 0.189 270 E C 2.274 178.818 176.600 -0.094 0.000 0.979 270 E CA 1.118 57.480 56.400 -0.062 0.000 0.802 270 E CB 0.037 29.724 29.700 -0.022 0.000 0.763 270 E HN 0.467 nan 8.360 nan 0.000 0.449 271 I N -0.271 120.199 120.570 -0.167 0.000 2.500 271 I HA -0.163 4.007 4.170 -0.000 0.000 0.252 271 I C 1.113 176.888 176.117 -0.570 0.000 1.142 271 I CA 0.980 62.051 61.300 -0.383 0.000 1.451 271 I CB 0.098 37.783 38.000 -0.525 0.000 1.093 271 I HN 0.081 nan 8.210 nan 0.000 0.430 272 Y N 0.383 120.667 120.300 -0.026 0.000 2.636 272 Y HA 0.336 4.886 4.550 -0.000 0.000 0.260 272 Y C 0.467 176.366 175.900 -0.002 0.000 1.177 272 Y CA -0.550 57.540 58.100 -0.016 0.000 1.209 272 Y CB 0.205 38.650 38.460 -0.024 0.000 1.166 272 Y HN -0.043 nan 8.280 nan 0.000 0.531 273 R N 0.065 120.613 120.500 0.079 0.000 3.627 273 R HA -0.259 4.081 4.340 -0.000 0.000 0.281 273 R C 1.273 177.655 176.300 0.136 0.000 1.140 273 R CA 0.771 56.925 56.100 0.091 0.000 0.761 273 R CB -2.117 28.227 30.300 0.072 0.000 1.181 273 R HN 0.741 nan 8.270 nan 0.000 0.472 274 G N -1.836 107.039 108.800 0.125 0.000 2.175 274 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.244 274 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.244 274 G C 0.660 175.614 174.900 0.090 0.000 0.982 274 G CA 0.235 45.414 45.100 0.131 0.000 0.641 274 G HN 1.460 nan 8.290 nan 0.000 0.527 275 G N -0.645 108.215 108.800 0.100 0.000 2.685 275 G HA2 0.309 4.269 3.960 -0.000 0.000 0.387 275 G HA3 0.309 4.269 3.960 -0.000 0.000 0.387 275 G C -1.943 172.988 174.900 0.052 0.000 1.324 275 G CA 0.163 45.295 45.100 0.053 0.000 0.878 275 G HN 1.115 nan 8.290 nan 0.000 0.527 276 P HA 0.509 nan 4.420 nan 0.000 0.275 276 P C -0.607 176.658 177.300 -0.059 0.000 1.227 276 P CA -0.136 62.954 63.100 -0.016 0.000 0.781 276 P CB 1.812 33.504 31.700 -0.012 0.000 0.906 277 V N 2.813 122.641 119.914 -0.144 0.000 2.709 277 V HA 0.640 4.760 4.120 -0.000 0.000 0.308 277 V C 0.311 176.262 176.094 -0.237 0.000 1.062 277 V CA -0.550 61.567 62.300 -0.305 0.000 0.901 277 V CB 1.882 33.260 31.823 -0.742 0.000 1.003 277 V HN 0.789 nan 8.190 nan 0.000 0.425 278 G N 3.718 112.398 108.800 -0.200 0.000 2.544 278 G HA2 0.289 4.249 3.960 -0.000 0.000 0.242 278 G HA3 0.289 4.249 3.960 -0.000 0.000 0.242 278 G C 0.566 175.387 174.900 -0.130 0.000 1.247 278 G CA 0.239 45.263 45.100 -0.126 0.000 0.840 278 G HN 1.044 nan 8.290 nan 0.000 0.578 279 L N 1.168 122.346 121.223 -0.074 0.000 2.046 279 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 279 L C 2.317 179.164 176.870 -0.038 0.000 1.077 279 L CA 1.893 56.703 54.840 -0.049 0.000 0.747 279 L CB -0.470 41.579 42.059 -0.017 0.000 0.896 279 L HN 0.531 nan 8.230 nan 0.000 0.432 280 N N 0.298 118.980 118.700 -0.029 0.000 2.120 280 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 280 N C 1.839 177.340 175.510 -0.015 0.000 1.024 280 N CA 1.629 54.673 53.050 -0.011 0.000 0.852 280 N CB -0.515 37.970 38.487 -0.003 0.000 1.003 280 N HN 0.557 nan 8.380 nan 0.000 0.424 281 A N 1.069 123.860 122.820 -0.048 0.000 1.898 281 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 281 A C 2.233 179.787 177.584 -0.051 0.000 1.181 281 A CA 0.921 52.932 52.037 -0.042 0.000 0.620 281 A CB -0.696 18.244 19.000 -0.100 0.000 0.819 281 A HN 0.228 nan 8.150 nan 0.000 0.442 282 L N -0.199 120.935 121.223 -0.149 0.000 2.046 282 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 282 L C 2.611 179.485 176.870 0.005 0.000 1.077 282 L CA 2.190 56.965 54.840 -0.110 0.000 0.747 282 L CB -0.796 41.167 42.059 -0.159 0.000 0.896 282 L HN 0.330 nan 8.230 nan 0.000 0.432 283 A N -0.583 122.244 122.820 0.012 0.000 1.930 283 A HA -0.037 4.282 4.320 -0.000 0.000 0.217 283 A C 2.443 180.064 177.584 0.062 0.000 1.175 283 A CA 1.596 53.664 52.037 0.052 0.000 0.627 283 A CB -1.069 17.961 19.000 0.050 0.000 0.815 283 A HN 0.564 nan 8.150 nan 0.000 0.443 284 A N -0.735 122.117 122.820 0.053 0.000 1.902 284 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 284 A C 2.481 180.109 177.584 0.075 0.000 1.181 284 A CA 2.122 54.194 52.037 0.059 0.000 0.623 284 A CB -0.922 18.111 19.000 0.055 0.000 0.818 284 A HN 0.583 nan 8.150 nan 0.000 0.443 285 S N -0.707 115.055 115.700 0.103 0.000 2.402 285 S HA -0.025 4.445 4.470 -0.000 0.000 0.229 285 S C 1.738 176.394 174.600 0.093 0.000 1.021 285 S CA 1.271 59.541 58.200 0.117 0.000 0.974 285 S CB -0.396 62.930 63.200 0.211 0.000 0.800 285 S HN 0.480 nan 8.310 nan 0.000 0.484 286 L N 0.437 121.719 121.223 0.098 0.000 2.509 286 L HA 0.259 4.599 4.340 -0.000 0.000 0.222 286 L C 1.633 178.577 176.870 0.122 0.000 1.123 286 L CA 0.455 55.370 54.840 0.125 0.000 0.856 286 L CB -0.434 41.720 42.059 0.159 0.000 0.985 286 L HN 0.537 nan 8.230 nan 0.000 0.456 287 G N 1.105 109.956 108.800 0.085 0.000 2.198 287 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 287 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 287 G C 0.034 174.961 174.900 0.045 0.000 1.042 287 G CA 0.311 45.444 45.100 0.056 0.000 0.791 287 G HN 0.296 nan 8.290 nan 0.000 0.502 288 V N -4.826 115.128 119.914 0.067 0.000 3.141 288 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 288 V C 0.134 176.267 176.094 0.064 0.000 1.157 288 V CA -1.705 60.627 62.300 0.053 0.000 1.041 288 V CB 1.985 33.851 31.823 0.072 0.000 1.071 288 V HN 0.152 nan 8.190 nan 0.000 0.441 289 E N 0.753 120.989 120.200 0.060 0.000 2.354 289 E HA 0.391 4.740 4.350 -0.000 0.000 0.269 289 E C 1.236 177.885 176.600 0.082 0.000 1.036 289 E CA 0.422 56.860 56.400 0.062 0.000 0.876 289 E CB 1.819 31.553 29.700 0.057 0.000 1.009 289 E HN 0.947 nan 8.360 nan 0.000 0.416 290 A N 3.816 126.676 122.820 0.067 0.000 1.978 290 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 290 A C 1.568 179.204 177.584 0.086 0.000 1.170 290 A CA 1.927 54.005 52.037 0.068 0.000 0.636 290 A CB -0.230 18.797 19.000 0.046 0.000 0.810 290 A HN 0.537 nan 8.150 nan 0.000 0.448 291 D N -0.790 119.662 120.400 0.087 0.000 2.084 291 D HA -0.089 4.551 4.640 -0.000 0.000 0.194 291 D C 2.090 178.468 176.300 0.129 0.000 0.990 291 D CA 1.933 55.994 54.000 0.100 0.000 0.826 291 D CB -0.510 40.349 40.800 0.098 0.000 0.971 291 D HN 0.376 nan 8.370 nan 0.000 0.453 292 T N 0.664 115.304 114.554 0.144 0.000 2.759 292 T HA -0.165 4.184 4.350 -0.000 0.000 0.269 292 T C 1.802 176.688 174.700 0.309 0.000 1.042 292 T CA 0.613 62.835 62.100 0.203 0.000 1.140 292 T CB -0.316 68.669 68.868 0.195 0.000 0.864 292 T HN 0.006 nan 8.240 nan 0.000 0.455 293 L N 1.610 122.993 121.223 0.266 0.000 1.988 293 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 293 L C 2.754 179.760 176.870 0.225 0.000 1.071 293 L CA 2.235 57.245 54.840 0.283 0.000 0.744 293 L CB -0.933 41.229 42.059 0.172 0.000 0.893 293 L HN 0.354 nan 8.230 nan 0.000 0.433 294 S N -1.746 114.041 115.700 0.146 0.000 2.402 294 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 294 S C 1.762 176.427 174.600 0.108 0.000 1.021 294 S CA 1.272 59.537 58.200 0.108 0.000 0.974 294 S CB -0.535 62.706 63.200 0.067 0.000 0.800 294 S HN 0.605 nan 8.310 nan 0.000 0.484 295 E N 0.226 120.494 120.200 0.113 0.000 2.190 295 E HA 0.091 4.441 4.350 -0.000 0.000 0.191 295 E C 1.823 178.479 176.600 0.094 0.000 0.978 295 E CA 0.757 57.209 56.400 0.087 0.000 0.839 295 E CB 0.183 29.932 29.700 0.081 0.000 0.787 295 E HN 0.439 nan 8.360 nan 0.000 0.473 296 V N -0.405 119.579 119.914 0.116 0.000 2.690 296 V HA -0.065 4.054 4.120 -0.000 0.000 0.240 296 V C 1.375 177.428 176.094 -0.069 0.000 1.078 296 V CA 1.017 63.318 62.300 0.000 0.000 1.102 296 V CB -0.247 31.523 31.823 -0.088 0.000 0.800 296 V HN 0.174 nan 8.190 nan 0.000 0.479 297 Y N 0.454 120.867 120.300 0.188 0.000 2.441 297 Y HA 0.134 4.684 4.550 -0.000 0.000 0.288 297 Y C 2.522 178.520 175.900 0.163 0.000 1.118 297 Y CA 0.582 58.797 58.100 0.191 0.000 1.215 297 Y CB -0.032 38.555 38.460 0.211 0.000 1.118 297 Y HN 0.180 nan 8.280 nan 0.000 0.547 298 E N 0.408 120.778 120.200 0.284 0.000 2.085 298 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 298 E C -0.755 175.959 176.600 0.190 0.000 0.994 298 E CA 1.332 57.845 56.400 0.189 0.000 0.801 298 E CB -1.202 28.578 29.700 0.133 0.000 0.743 298 E HN 0.364 nan 8.360 nan 0.000 0.453 299 P HA -0.227 nan 4.420 nan 0.000 0.217 299 P C 1.156 178.685 177.300 0.382 0.000 1.162 299 P CA 1.337 64.632 63.100 0.326 0.000 0.901 299 P CB -0.136 31.796 31.700 0.387 0.000 0.793 300 Y N -0.309 120.104 120.300 0.188 0.000 2.314 300 Y HA -0.057 4.493 4.550 -0.000 0.000 0.293 300 Y C 2.024 177.915 175.900 -0.014 0.000 1.129 300 Y CA 1.102 59.078 58.100 -0.205 0.000 1.201 300 Y CB -0.863 37.355 38.460 -0.403 0.000 0.999 300 Y HN -0.199 nan 8.280 nan 0.000 0.541 301 L N -0.726 120.526 121.223 0.048 0.000 2.141 301 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 301 L C 2.172 179.045 176.870 0.006 0.000 1.094 301 L CA 1.025 55.919 54.840 0.091 0.000 0.763 301 L CB -0.497 41.641 42.059 0.132 0.000 0.908 301 L HN 0.276 nan 8.230 nan 0.000 0.437 302 L N -0.905 120.312 121.223 -0.010 0.000 2.044 302 L HA -0.182 4.158 4.340 -0.000 0.000 0.205 302 L C 2.647 179.457 176.870 -0.100 0.000 1.075 302 L CA 0.880 55.705 54.840 -0.025 0.000 0.747 302 L CB -0.428 41.647 42.059 0.027 0.000 0.903 302 L HN 0.221 nan 8.230 nan 0.000 0.435 303 Q N 0.762 120.483 119.800 -0.132 0.000 2.061 303 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 303 Q C 1.959 177.755 176.000 -0.340 0.000 0.984 303 Q CA 2.069 57.768 55.803 -0.173 0.000 0.846 303 Q CB -0.216 28.448 28.738 -0.124 0.000 0.902 303 Q HN 0.427 nan 8.270 nan 0.000 0.421 304 A N -0.830 121.631 122.820 -0.599 0.000 2.235 304 A HA 0.373 4.693 4.320 -0.000 0.000 0.208 304 A C 1.351 178.534 177.584 -0.668 0.000 1.172 304 A CA 0.671 52.328 52.037 -0.632 0.000 0.786 304 A CB -0.862 17.684 19.000 -0.756 0.000 0.804 304 A HN 0.744 nan 8.150 nan 0.000 0.479 305 G N -1.894 106.637 108.800 -0.448 0.000 2.176 305 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 305 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 305 G C 0.364 175.014 174.900 -0.417 0.000 1.024 305 G CA 0.554 45.423 45.100 -0.385 0.000 0.755 305 G HN 0.505 nan 8.290 nan 0.000 0.507 306 F N -1.436 118.447 119.950 -0.112 0.000 2.656 306 F HA 0.551 5.078 4.527 -0.000 0.000 0.291 306 F C 1.243 177.002 175.800 -0.069 0.000 1.122 306 F CA 0.004 57.956 58.000 -0.080 0.000 1.427 306 F CB 0.396 39.346 39.000 -0.085 0.000 1.125 306 F HN 0.260 nan 8.300 nan 0.000 0.583 307 L N -0.482 120.796 121.223 0.092 0.000 2.350 307 L HA 0.845 5.185 4.340 -0.000 0.000 0.260 307 L C -0.956 175.919 176.870 0.008 0.000 1.015 307 L CA -0.852 54.012 54.840 0.041 0.000 0.821 307 L CB 1.968 44.051 42.059 0.040 0.000 1.370 307 L HN -0.124 nan 8.230 nan 0.000 0.416 308 A N 2.686 125.509 122.820 0.004 0.000 2.572 308 A HA 0.854 5.173 4.320 -0.000 0.000 0.295 308 A C -1.260 176.322 177.584 -0.003 0.000 1.072 308 A CA -0.719 51.317 52.037 -0.002 0.000 0.691 308 A CB 1.542 20.540 19.000 -0.003 0.000 1.291 308 A HN 0.639 nan 8.150 nan 0.000 0.404 309 R N 0.508 121.006 120.500 -0.003 0.000 2.460 309 R HA 0.687 5.027 4.340 -0.000 0.000 0.303 309 R C -0.215 176.082 176.300 -0.007 0.000 0.968 309 R CA -0.132 55.964 56.100 -0.006 0.000 0.889 309 R CB 1.948 32.246 30.300 -0.003 0.000 1.123 309 R HN 0.914 nan 8.270 nan 0.000 0.455 310 T N -1.053 113.496 114.554 -0.009 0.000 2.887 310 T HA 0.392 4.742 4.350 -0.000 0.000 0.292 310 T C -2.083 172.611 174.700 -0.010 0.000 1.087 310 T CA -1.882 60.214 62.100 -0.007 0.000 1.009 310 T CB 2.016 70.880 68.868 -0.005 0.000 1.203 310 T HN 0.175 nan 8.240 nan 0.000 0.518 311 P HA 0.094 nan 4.420 nan 0.000 0.218 311 P C 1.331 178.625 177.300 -0.011 0.000 1.149 311 P CA 0.790 63.885 63.100 -0.008 0.000 0.817 311 P CB 0.105 31.802 31.700 -0.005 0.000 0.785 312 R N -1.325 119.168 120.500 -0.011 0.000 2.236 312 R HA 0.309 4.649 4.340 -0.000 0.000 0.208 312 R C 1.109 177.393 176.300 -0.027 0.000 1.036 312 R CA 0.711 56.803 56.100 -0.014 0.000 1.001 312 R CB -0.145 30.150 30.300 -0.007 0.000 0.896 312 R HN 0.236 nan 8.270 nan 0.000 0.464 313 G N -0.086 108.696 108.800 -0.030 0.000 2.357 313 G HA2 0.001 3.960 3.960 -0.000 0.000 0.289 313 G HA3 0.001 3.960 3.960 -0.000 0.000 0.289 313 G C -1.600 173.274 174.900 -0.043 0.000 1.302 313 G CA -1.195 43.877 45.100 -0.048 0.000 0.936 313 G HN -0.029 nan 8.290 nan 0.000 0.513 314 R N -0.506 119.957 120.500 -0.062 0.000 2.539 314 R HA 0.724 5.064 4.340 -0.000 0.000 0.275 314 R C 0.627 176.901 176.300 -0.042 0.000 1.077 314 R CA 0.097 56.168 56.100 -0.048 0.000 1.097 314 R CB 0.649 30.913 30.300 -0.059 0.000 1.018 314 R HN 0.823 nan 8.270 nan 0.000 0.483 315 I N -1.694 118.864 120.570 -0.019 0.000 2.969 315 I HA 0.626 4.796 4.170 -0.000 0.000 0.307 315 I C -0.457 175.662 176.117 0.003 0.000 1.149 315 I CA -1.574 59.726 61.300 0.000 0.000 1.008 315 I CB 2.164 40.177 38.000 0.022 0.000 1.232 315 I HN 0.318 nan 8.210 nan 0.000 0.435 316 V N 0.396 120.313 119.914 0.005 0.000 2.837 316 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 316 V C 0.508 176.646 176.094 0.074 0.000 1.059 316 V CA 0.014 62.306 62.300 -0.014 0.000 1.004 316 V CB 1.103 32.817 31.823 -0.182 0.000 1.045 316 V HN 1.014 nan 8.190 nan 0.000 0.465 317 T N -1.311 113.295 114.554 0.088 0.000 2.923 317 T HA 0.395 4.745 4.350 -0.000 0.000 0.281 317 T C 0.861 175.697 174.700 0.227 0.000 0.995 317 T CA 0.243 62.416 62.100 0.121 0.000 0.985 317 T CB 1.627 70.523 68.868 0.046 0.000 1.114 317 T HN 0.921 nan 8.240 nan 0.000 0.548 318 E N 0.250 120.562 120.200 0.186 0.000 2.118 318 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 318 E C 1.993 178.726 176.600 0.221 0.000 0.992 318 E CA 1.199 57.727 56.400 0.214 0.000 0.804 318 E CB -0.093 29.665 29.700 0.096 0.000 0.741 318 E HN 0.723 nan 8.360 nan 0.000 0.458 319 K N 0.097 120.579 120.400 0.137 0.000 2.103 319 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 319 K C 2.007 178.796 176.600 0.316 0.000 1.048 319 K CA 1.209 57.576 56.287 0.134 0.000 0.930 319 K CB -0.182 32.270 32.500 -0.080 0.000 0.716 319 K HN 0.170 nan 8.250 nan 0.000 0.444 320 A N 0.393 123.409 122.820 0.326 0.000 1.858 320 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 320 A C 1.952 179.648 177.584 0.187 0.000 1.190 320 A CA 1.425 53.648 52.037 0.309 0.000 0.617 320 A CB -0.967 18.084 19.000 0.085 0.000 0.827 320 A HN 0.432 nan 8.150 nan 0.000 0.443 321 Y N 0.230 120.626 120.300 0.160 0.000 2.128 321 Y HA -0.219 4.330 4.550 -0.000 0.000 0.284 321 Y C 2.545 178.569 175.900 0.206 0.000 1.154 321 Y CA 2.079 60.280 58.100 0.168 0.000 1.149 321 Y CB -0.171 38.360 38.460 0.119 0.000 0.976 321 Y HN 0.224 nan 8.280 nan 0.000 0.505 322 K N -1.062 119.545 120.400 0.344 0.000 2.057 322 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 322 K C 1.950 178.689 176.600 0.231 0.000 1.049 322 K CA 1.738 58.171 56.287 0.242 0.000 0.931 322 K CB -0.402 32.213 32.500 0.192 0.000 0.714 322 K HN 0.358 nan 8.250 nan 0.000 0.440 323 H N 0.999 120.187 119.070 0.197 0.000 2.353 323 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 323 H C 1.425 176.824 175.328 0.119 0.000 1.090 323 H CA 1.430 57.580 56.048 0.171 0.000 1.327 323 H CB -0.063 29.851 29.762 0.254 0.000 1.383 323 H HN 0.042 nan 8.280 nan 0.000 0.508 324 L N 0.150 121.373 121.223 0.000 0.000 2.612 324 L HA 0.104 4.444 4.340 -0.000 0.000 0.230 324 L C 0.381 177.259 176.870 0.014 0.000 1.140 324 L CA 0.256 55.086 54.840 -0.017 0.000 0.896 324 L CB -0.048 42.149 42.059 0.230 0.000 1.065 324 L HN 0.224 nan 8.230 nan 0.000 0.447 325 K N -0.440 119.985 120.400 0.041 0.000 3.125 325 K HA -0.221 4.099 4.320 -0.000 0.000 0.268 325 K C -0.911 175.659 176.600 -0.049 0.000 1.078 325 K CA 0.543 56.824 56.287 -0.010 0.000 0.775 325 K CB -1.721 30.721 32.500 -0.096 0.000 1.253 325 K HN 0.175 nan 8.250 nan 0.000 0.486 326 Y N 1.030 121.395 120.300 0.108 0.000 2.330 326 Y HA 0.173 4.723 4.550 -0.000 0.000 0.336 326 Y C 0.853 176.859 175.900 0.178 0.000 1.036 326 Y CA -0.839 57.362 58.100 0.169 0.000 1.125 326 Y CB 1.270 39.909 38.460 0.298 0.000 1.194 326 Y HN 0.103 nan 8.280 nan 0.000 0.469 327 E N 2.301 122.634 120.200 0.223 0.000 2.415 327 E HA 0.132 4.481 4.350 -0.000 0.000 0.263 327 E C -0.928 175.680 176.600 0.014 0.000 0.995 327 E CA -0.320 56.140 56.400 0.100 0.000 0.915 327 E CB 0.578 30.309 29.700 0.052 0.000 0.951 327 E HN 0.433 nan 8.360 nan 0.000 0.449 328 V N 8.328 128.193 119.914 -0.082 0.000 2.425 328 V HA 0.064 4.184 4.120 -0.000 0.000 0.276 328 V C -1.128 174.812 176.094 -0.257 0.000 1.017 328 V CA -0.981 61.137 62.300 -0.303 0.000 1.062 328 V CB -0.315 31.403 31.823 -0.175 0.000 0.997 328 V HN 0.793 nan 8.190 nan 0.000 0.476 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 62.990 63.100 -0.182 0.000 0.800 329 P CB 0.000 31.602 31.700 -0.163 0.000 0.726