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 3p50_1_A DATA FIRST_RESID 5 DATA SEQUENCE VSPPPPIADE PLTVNTGIYL IECYSLDDKA ETFKVNAFLS LSWKDRRLAF DATA SEQUENCE DPVRSGVRVK TYEPEAIWIP EIRFVNVENA RDADVVDISV SPDGTVQYLE DATA SEQUENCE RFSARVLSPL DFRRYPFDSQ TLHIYLIVRS VDTRNIVLAV DLEKVGKNDD DATA SEQUENCE VFLTGWDIES FTAVVKPANF ALEDRLESKL DYQLRISRQY FSYIPNIILP DATA SEQUENCE MLFILFISWT AFWSTSYEAN VTLVVSTLIA HIAFNILVET NLPKTPYMTY DATA SEQUENCE TGAIIFMIYL FYFVAVIEVT VQHYLKVESQ PARAASITRA SRIAFPVVFL DATA SEQUENCE LANIILAFLF F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.188 176.094 0.156 0.000 1.182 5 V CA 0.000 62.383 62.300 0.139 0.000 1.235 5 V CB 0.000 31.921 31.823 0.164 0.000 1.184 6 S N 3.732 119.494 115.700 0.103 0.000 2.588 6 S HA 0.891 5.350 4.470 -0.018 0.000 0.269 6 S C -3.333 170.965 174.600 -0.503 0.000 1.157 6 S CA -1.269 56.904 58.200 -0.045 0.000 0.824 6 S CB 2.262 65.425 63.200 -0.062 0.000 1.126 6 S HN 0.878 nan 8.310 nan 0.000 0.464 7 P HA 0.233 nan 4.420 nan 0.000 0.266 7 P C -2.649 174.194 177.300 -0.762 0.000 1.193 7 P CA -0.745 61.533 63.100 -1.370 0.000 0.770 7 P CB -1.004 30.186 31.700 -0.850 0.000 0.836 8 P HA 0.177 nan 4.420 nan 0.000 0.271 8 P C -2.386 174.775 177.300 -0.232 0.000 1.226 8 P CA -1.373 61.550 63.100 -0.295 0.000 0.765 8 P CB -0.714 30.904 31.700 -0.136 0.000 0.835 9 P HA 0.305 nan 4.420 nan 0.000 0.277 9 P C -2.518 174.733 177.300 -0.081 0.000 1.240 9 P CA -1.914 61.115 63.100 -0.117 0.000 0.798 9 P CB -0.921 30.725 31.700 -0.090 0.000 0.979 10 P HA 0.173 nan 4.420 nan 0.000 0.275 10 P C 1.130 178.410 177.300 -0.034 0.000 1.227 10 P CA -0.312 62.760 63.100 -0.047 0.000 0.781 10 P CB 0.380 32.054 31.700 -0.044 0.000 0.906 11 I N 0.349 120.905 120.570 -0.024 0.000 2.133 11 I HA -0.120 4.039 4.170 -0.018 0.000 0.238 11 I C 1.390 177.496 176.117 -0.018 0.000 1.074 11 I CA 1.350 62.639 61.300 -0.018 0.000 1.342 11 I CB -1.067 36.925 38.000 -0.013 0.000 1.053 11 I HN 0.246 nan 8.210 nan 0.000 0.404 12 A N 0.537 123.347 122.820 -0.016 0.000 3.585 12 A HA 0.169 4.478 4.320 -0.018 0.000 0.191 12 A C 0.481 178.053 177.584 -0.020 0.000 1.981 12 A CA 1.009 53.037 52.037 -0.016 0.000 1.145 12 A CB -0.573 18.420 19.000 -0.012 0.000 1.217 12 A HN 0.526 nan 8.150 nan 0.000 0.404 13 D N -0.733 119.656 120.400 -0.019 0.000 3.078 13 D HA 0.149 4.778 4.640 -0.018 0.000 0.363 13 D C -0.569 175.719 176.300 -0.021 0.000 1.391 13 D CA -0.287 53.699 54.000 -0.023 0.000 0.754 13 D CB 0.048 40.835 40.800 -0.021 0.000 1.238 13 D HN 0.429 nan 8.370 nan 0.000 0.500 14 E N 0.512 120.701 120.200 -0.019 0.000 2.283 14 E HA 0.472 4.811 4.350 -0.018 0.000 0.271 14 E C -2.529 174.061 176.600 -0.018 0.000 1.031 14 E CA -1.825 54.567 56.400 -0.014 0.000 0.868 14 E CB 0.870 30.566 29.700 -0.006 0.000 1.094 14 E HN 0.065 nan 8.360 nan 0.000 0.401 15 P HA 0.185 nan 4.420 nan 0.000 0.279 15 P C -0.415 176.883 177.300 -0.003 0.000 1.252 15 P CA -0.775 62.315 63.100 -0.018 0.000 0.811 15 P CB 0.603 32.293 31.700 -0.017 0.000 1.035 16 L N 1.672 122.892 121.223 -0.005 0.000 2.361 16 L HA 0.259 4.588 4.340 -0.018 0.000 0.278 16 L C -0.104 176.802 176.870 0.059 0.000 1.113 16 L CA 0.731 55.590 54.840 0.031 0.000 0.849 16 L CB -0.141 41.929 42.059 0.019 0.000 1.155 16 L HN 0.277 nan 8.230 nan 0.000 0.452 17 T N 5.316 119.924 114.554 0.090 0.000 2.733 17 T HA 0.411 4.750 4.350 -0.018 0.000 0.294 17 T C -0.382 174.414 174.700 0.159 0.000 0.956 17 T CA -0.282 61.876 62.100 0.097 0.000 0.987 17 T CB 0.560 69.472 68.868 0.073 0.000 0.920 17 T HN 0.378 nan 8.240 nan 0.000 0.470 18 V N 6.141 126.135 119.914 0.133 0.000 2.350 18 V HA 0.304 4.413 4.120 -0.018 0.000 0.276 18 V C 0.353 176.536 176.094 0.149 0.000 1.028 18 V CA -1.067 61.336 62.300 0.172 0.000 0.860 18 V CB 0.983 32.847 31.823 0.068 0.000 0.990 18 V HN 0.763 nan 8.190 nan 0.000 0.453 19 N N 3.657 122.470 118.700 0.188 0.000 2.408 19 N HA 0.301 5.030 4.740 -0.018 0.000 0.257 19 N C 0.244 175.864 175.510 0.183 0.000 1.064 19 N CA -0.060 53.086 53.050 0.160 0.000 0.952 19 N CB 1.930 40.500 38.487 0.139 0.000 1.093 19 N HN 0.825 nan 8.380 nan 0.000 0.490 20 T N -1.024 113.642 114.554 0.187 0.000 2.952 20 T HA 0.827 5.166 4.350 -0.018 0.000 0.286 20 T C 0.319 175.195 174.700 0.293 0.000 1.024 20 T CA -0.949 61.289 62.100 0.230 0.000 1.029 20 T CB 2.085 71.097 68.868 0.240 0.000 1.094 20 T HN 0.404 nan 8.240 nan 0.000 0.515 21 G N 0.759 109.743 108.800 0.307 0.000 2.682 21 G HA2 0.531 4.481 3.960 -0.018 0.000 0.300 21 G HA3 0.531 4.481 3.960 -0.018 0.000 0.300 21 G C -1.415 173.663 174.900 0.297 0.000 1.396 21 G CA -0.860 44.446 45.100 0.343 0.000 1.104 21 G HN 0.884 nan 8.290 nan 0.000 0.587 22 I N 1.935 122.688 120.570 0.305 0.000 2.362 22 I HA 0.345 4.504 4.170 -0.018 0.000 0.289 22 I C -1.169 175.288 176.117 0.567 0.000 0.994 22 I CA -0.973 60.540 61.300 0.354 0.000 1.158 22 I CB 2.072 40.143 38.000 0.119 0.000 1.315 22 I HN 0.561 nan 8.210 nan 0.000 0.451 23 Y N 7.520 128.030 120.300 0.349 0.000 2.447 23 Y HA 0.490 5.030 4.550 -0.016 0.000 0.325 23 Y C -0.543 175.409 175.900 0.086 0.000 0.976 23 Y CA -0.768 57.499 58.100 0.279 0.000 1.280 23 Y CB 0.825 39.480 38.460 0.326 0.000 1.104 23 Y HN 0.383 nan 8.280 nan 0.000 0.486 24 L N 7.426 128.425 121.223 -0.375 0.000 2.513 24 L HA 0.056 4.386 4.340 -0.018 0.000 0.272 24 L C 0.678 177.285 176.870 -0.437 0.000 1.187 24 L CA 0.609 55.177 54.840 -0.453 0.000 0.895 24 L CB 0.486 42.201 42.059 -0.573 0.000 1.147 24 L HN 0.773 nan 8.230 nan 0.000 0.483 25 I N 0.448 120.836 120.570 -0.303 0.000 2.947 25 I HA 0.122 4.281 4.170 -0.018 0.000 0.263 25 I C 0.499 176.519 176.117 -0.162 0.000 1.130 25 I CA 0.596 61.767 61.300 -0.215 0.000 1.448 25 I CB 0.323 38.166 38.000 -0.263 0.000 1.222 25 I HN 0.567 nan 8.210 nan 0.000 0.453 26 E N 0.124 120.232 120.200 -0.154 0.000 2.292 26 E HA 0.404 4.744 4.350 -0.018 0.000 0.272 26 E C -1.736 174.872 176.600 0.013 0.000 0.881 26 E CA -0.383 55.982 56.400 -0.058 0.000 0.754 26 E CB 2.775 32.443 29.700 -0.055 0.000 1.201 26 E HN -0.033 nan 8.360 nan 0.000 0.425 27 C N 3.232 122.535 119.300 0.004 0.000 2.441 27 C HA 0.815 5.264 4.460 -0.018 0.000 0.318 27 C C -1.289 173.715 174.990 0.022 0.000 1.222 27 C CA -0.475 58.525 59.018 -0.030 0.000 1.474 27 C CB -0.321 27.320 27.740 -0.165 0.000 2.125 27 C HN 0.737 nan 8.230 nan 0.000 0.479 28 Y N -0.346 119.843 120.300 -0.186 0.000 2.788 28 Y HA 0.614 5.152 4.550 -0.019 0.000 0.335 28 Y C 0.199 176.059 175.900 -0.066 0.000 1.287 28 Y CA -1.144 56.846 58.100 -0.184 0.000 1.068 28 Y CB -0.051 38.293 38.460 -0.192 0.000 1.340 28 Y HN 0.525 nan 8.280 nan 0.000 0.449 29 S N 0.347 116.085 115.700 0.064 0.000 3.550 29 S HA -0.238 4.221 4.470 -0.018 0.000 0.372 29 S C -0.439 174.169 174.600 0.014 0.000 0.966 29 S CA 0.816 59.036 58.200 0.034 0.000 1.229 29 S CB -1.435 61.779 63.200 0.023 0.000 0.917 29 S HN 0.755 nan 8.310 nan 0.000 0.496 30 L N 2.156 123.405 121.223 0.043 0.000 2.433 30 L HA 0.213 4.542 4.340 -0.018 0.000 0.284 30 L C 0.232 177.193 176.870 0.152 0.000 1.120 30 L CA -0.145 54.720 54.840 0.041 0.000 0.879 30 L CB 0.358 42.315 42.059 -0.170 0.000 1.232 30 L HN 0.184 nan 8.230 nan 0.000 0.454 31 D N 3.908 124.388 120.400 0.133 0.000 2.347 31 D HA 0.021 4.650 4.640 -0.018 0.000 0.235 31 D C 0.540 176.962 176.300 0.203 0.000 1.149 31 D CA -0.131 53.960 54.000 0.151 0.000 0.850 31 D CB 1.081 41.937 40.800 0.093 0.000 1.061 31 D HN 0.583 nan 8.370 nan 0.000 0.487 32 D N 3.218 123.783 120.400 0.275 0.000 2.097 32 D HA -0.148 4.481 4.640 -0.018 0.000 0.197 32 D C 1.533 177.981 176.300 0.247 0.000 0.984 32 D CA 0.873 55.109 54.000 0.394 0.000 0.826 32 D CB 0.454 41.534 40.800 0.466 0.000 0.973 32 D HN 0.466 nan 8.370 nan 0.000 0.460 33 K N 0.628 121.078 120.400 0.083 0.000 2.009 33 K HA -0.118 4.191 4.320 -0.018 0.000 0.210 33 K C 2.070 178.694 176.600 0.041 0.000 1.049 33 K CA 1.297 57.580 56.287 -0.006 0.000 0.929 33 K CB -0.053 32.439 32.500 -0.014 0.000 0.714 33 K HN -0.012 nan 8.250 nan 0.000 0.440 34 A N 0.605 123.467 122.820 0.070 0.000 2.066 34 A HA -0.084 4.225 4.320 -0.018 0.000 0.218 34 A C 0.149 177.792 177.584 0.099 0.000 1.157 34 A CA 0.868 52.944 52.037 0.066 0.000 0.670 34 A CB -0.144 18.885 19.000 0.048 0.000 0.804 34 A HN 0.498 nan 8.150 nan 0.000 0.453 35 E N -0.136 120.158 120.200 0.158 0.000 2.271 35 E HA -0.153 4.186 4.350 -0.018 0.000 0.223 35 E C 0.011 176.693 176.600 0.136 0.000 1.223 35 E CA 0.604 57.115 56.400 0.185 0.000 0.704 35 E CB -1.902 27.922 29.700 0.206 0.000 1.194 35 E HN 0.819 nan 8.360 nan 0.000 0.375 36 T N -1.778 112.845 114.554 0.114 0.000 2.901 36 T HA 0.810 5.149 4.350 -0.018 0.000 0.293 36 T C -0.583 174.182 174.700 0.108 0.000 1.084 36 T CA -0.839 61.297 62.100 0.061 0.000 1.008 36 T CB 1.817 70.672 68.868 -0.021 0.000 1.170 36 T HN 0.379 nan 8.240 nan 0.000 0.509 37 F N -1.205 118.656 119.950 -0.147 0.000 2.631 37 F HA 0.796 5.312 4.527 -0.019 0.000 0.308 37 F C -1.270 174.340 175.800 -0.317 0.000 1.097 37 F CA -1.275 56.584 58.000 -0.235 0.000 0.952 37 F CB 1.582 40.420 39.000 -0.269 0.000 1.307 37 F HN 0.643 nan 8.300 nan 0.000 0.450 38 K N 2.318 122.450 120.400 -0.447 0.000 2.138 38 K HA 0.753 5.062 4.320 -0.018 0.000 0.263 38 K C -1.528 174.610 176.600 -0.769 0.000 0.965 38 K CA -1.195 54.618 56.287 -0.789 0.000 0.868 38 K CB 2.595 34.402 32.500 -1.155 0.000 1.083 38 K HN 0.626 nan 8.250 nan 0.000 0.443 39 V N 2.331 121.904 119.914 -0.568 0.000 2.876 39 V HA 0.392 4.501 4.120 -0.018 0.000 0.312 39 V C -1.498 174.424 176.094 -0.286 0.000 1.085 39 V CA -0.734 61.370 62.300 -0.327 0.000 0.945 39 V CB 2.142 33.839 31.823 -0.210 0.000 1.017 39 V HN 0.807 nan 8.190 nan 0.000 0.428 40 N N 3.676 122.226 118.700 -0.249 0.000 2.504 40 N HA 0.805 5.534 4.740 -0.018 0.000 0.280 40 N C -0.948 174.259 175.510 -0.505 0.000 1.052 40 N CA 0.280 53.123 53.050 -0.346 0.000 0.887 40 N CB 1.992 40.404 38.487 -0.125 0.000 1.323 40 N HN 1.025 nan 8.380 nan 0.000 0.509 41 A N 2.185 124.502 122.820 -0.839 0.000 2.588 41 A HA 0.697 5.006 4.320 -0.018 0.000 0.290 41 A C -1.762 175.598 177.584 -0.374 0.000 1.136 41 A CA -0.514 51.163 52.037 -0.601 0.000 0.681 41 A CB 0.818 19.529 19.000 -0.482 0.000 1.282 41 A HN 0.377 nan 8.150 nan 0.000 0.421 42 F N 0.129 120.116 119.950 0.062 0.000 2.404 42 F HA 0.591 5.109 4.527 -0.015 0.000 0.339 42 F C 0.003 176.031 175.800 0.379 0.000 1.105 42 F CA -0.782 57.343 58.000 0.208 0.000 1.087 42 F CB 1.725 40.845 39.000 0.200 0.000 1.143 42 F HN 0.394 nan 8.300 nan 0.000 0.491 43 L N 4.155 125.774 121.223 0.661 0.000 2.305 43 L HA 0.544 4.873 4.340 -0.018 0.000 0.284 43 L C -0.268 176.819 176.870 0.362 0.000 1.013 43 L CA -0.189 54.952 54.840 0.502 0.000 0.819 43 L CB 1.148 43.462 42.059 0.426 0.000 1.227 43 L HN 0.534 nan 8.230 nan 0.000 0.417 44 S N 6.322 122.200 115.700 0.296 0.000 2.437 44 S HA 0.801 5.260 4.470 -0.018 0.000 0.305 44 S C -0.826 173.950 174.600 0.293 0.000 1.109 44 S CA -0.699 57.651 58.200 0.250 0.000 1.099 44 S CB 0.803 64.104 63.200 0.167 0.000 1.004 44 S HN 0.623 nan 8.310 nan 0.000 0.475 45 L N 2.785 124.246 121.223 0.396 0.000 2.386 45 L HA 0.718 5.047 4.340 -0.018 0.000 0.271 45 L C -0.229 176.899 176.870 0.430 0.000 0.993 45 L CA -0.576 54.503 54.840 0.399 0.000 0.819 45 L CB 2.299 44.557 42.059 0.332 0.000 1.294 45 L HN 0.751 nan 8.230 nan 0.000 0.414 46 S N 2.280 118.220 115.700 0.401 0.000 2.614 46 S HA 0.734 5.193 4.470 -0.018 0.000 0.275 46 S C -1.781 173.036 174.600 0.363 0.000 1.161 46 S CA -0.532 57.811 58.200 0.239 0.000 0.969 46 S CB 0.895 64.156 63.200 0.102 0.000 1.059 46 S HN 0.557 nan 8.310 nan 0.000 0.482 47 W N 3.064 124.411 121.300 0.079 0.000 3.075 47 W HA 0.726 5.380 4.660 -0.010 0.000 0.334 47 W C -1.488 175.079 176.519 0.080 0.000 1.243 47 W CA -1.073 56.322 57.345 0.085 0.000 1.170 47 W CB 0.633 30.170 29.460 0.129 0.000 1.452 47 W HN 0.573 nan 8.180 nan 0.000 0.572 48 K N 1.892 122.370 120.400 0.129 0.000 2.234 48 K HA 0.285 4.594 4.320 -0.018 0.000 0.277 48 K C -1.280 175.384 176.600 0.107 0.000 1.038 48 K CA -0.251 56.047 56.287 0.018 0.000 0.888 48 K CB 0.989 33.507 32.500 0.031 0.000 1.091 48 K HN 0.448 nan 8.250 nan 0.000 0.467 49 D N 3.822 124.239 120.400 0.029 0.000 2.446 49 D HA 0.228 4.857 4.640 -0.018 0.000 0.251 49 D C 0.483 176.803 176.300 0.034 0.000 1.137 49 D CA -0.344 53.711 54.000 0.092 0.000 0.890 49 D CB 0.761 41.680 40.800 0.198 0.000 1.071 49 D HN 0.590 nan 8.370 nan 0.000 0.528 50 R N 1.711 122.225 120.500 0.024 0.000 2.127 50 R HA -0.066 4.263 4.340 -0.018 0.000 0.238 50 R C 1.693 178.011 176.300 0.030 0.000 1.134 50 R CA 1.144 57.255 56.100 0.018 0.000 0.975 50 R CB 0.217 30.520 30.300 0.006 0.000 0.865 50 R HN 0.367 nan 8.270 nan 0.000 0.447 51 R N 0.006 120.520 120.500 0.024 0.000 2.249 51 R HA -0.132 4.197 4.340 -0.018 0.000 0.230 51 R C 1.759 178.090 176.300 0.052 0.000 1.121 51 R CA 0.967 57.085 56.100 0.030 0.000 0.997 51 R CB -0.140 30.168 30.300 0.014 0.000 0.867 51 R HN 0.269 nan 8.270 nan 0.000 0.465 52 L N -0.072 121.186 121.223 0.059 0.000 2.513 52 L HA 0.220 4.549 4.340 -0.018 0.000 0.222 52 L C 0.948 177.947 176.870 0.215 0.000 1.096 52 L CA -0.474 54.420 54.840 0.091 0.000 0.857 52 L CB -0.083 41.980 42.059 0.007 0.000 1.026 52 L HN 0.063 nan 8.230 nan 0.000 0.469 53 A N 1.245 124.165 122.820 0.166 0.000 2.555 53 A HA 0.248 4.557 4.320 -0.018 0.000 0.233 53 A C -0.333 177.414 177.584 0.272 0.000 1.060 53 A CA 0.395 52.532 52.037 0.167 0.000 0.759 53 A CB -0.303 18.722 19.000 0.043 0.000 0.995 53 A HN 0.321 nan 8.150 nan 0.000 0.506 54 F N -0.873 119.090 119.950 0.022 0.000 2.711 54 F HA 0.634 5.160 4.527 -0.003 0.000 0.313 54 F C -0.912 174.895 175.800 0.013 0.000 1.141 54 F CA -1.431 56.583 58.000 0.022 0.000 0.941 54 F CB 1.210 40.231 39.000 0.034 0.000 1.349 54 F HN 0.461 nan 8.300 nan 0.000 0.464 55 D N 2.138 122.595 120.400 0.093 0.000 2.280 55 D HA 0.448 5.077 4.640 -0.018 0.000 0.243 55 D C -1.929 174.408 176.300 0.062 0.000 1.129 55 D CA -2.363 51.636 54.000 -0.002 0.000 0.848 55 D CB 1.792 42.614 40.800 0.037 0.000 1.107 55 D HN 0.213 nan 8.370 nan 0.000 0.471 56 P HA -0.141 nan 4.420 nan 0.000 0.218 56 P C 1.348 178.697 177.300 0.082 0.000 1.149 56 P CA 0.429 63.550 63.100 0.035 0.000 0.817 56 P CB 0.224 31.893 31.700 -0.053 0.000 0.785 57 V N 0.587 120.526 119.914 0.042 0.000 2.214 57 V HA -0.264 3.845 4.120 -0.018 0.000 0.244 57 V C 2.497 178.622 176.094 0.051 0.000 1.045 57 V CA 2.005 64.326 62.300 0.036 0.000 0.993 57 V CB -1.177 30.657 31.823 0.018 0.000 0.633 57 V HN -0.001 nan 8.190 nan 0.000 0.449 58 R N 0.659 121.194 120.500 0.057 0.000 2.127 58 R HA -0.147 4.182 4.340 -0.018 0.000 0.238 58 R C 2.474 178.812 176.300 0.064 0.000 1.134 58 R CA 1.727 57.860 56.100 0.055 0.000 0.975 58 R CB -0.400 29.933 30.300 0.055 0.000 0.865 58 R HN 0.758 nan 8.270 nan 0.000 0.447 59 S N -1.421 114.341 115.700 0.103 0.000 2.439 59 S HA 0.084 4.543 4.470 -0.018 0.000 0.224 59 S C 1.500 176.134 174.600 0.057 0.000 1.029 59 S CA 0.401 58.652 58.200 0.086 0.000 0.946 59 S CB 0.440 63.728 63.200 0.147 0.000 0.797 59 S HN 0.453 nan 8.310 nan 0.000 0.504 60 G N 0.957 109.802 108.800 0.075 0.000 2.176 60 G HA2 -0.174 3.775 3.960 -0.018 0.000 0.252 60 G HA3 -0.174 3.775 3.960 -0.018 0.000 0.252 60 G C 0.033 174.962 174.900 0.049 0.000 1.024 60 G CA 0.384 45.514 45.100 0.050 0.000 0.755 60 G HN 1.711 nan 8.290 nan 0.000 0.507 61 V N -4.766 115.204 119.914 0.092 0.000 2.891 61 V HA 0.711 4.821 4.120 -0.018 0.000 0.304 61 V C 0.646 176.872 176.094 0.219 0.000 1.171 61 V CA -1.043 61.312 62.300 0.092 0.000 0.943 61 V CB 1.578 33.409 31.823 0.013 0.000 1.037 61 V HN 0.110 nan 8.190 nan 0.000 0.427 62 R N 1.729 122.327 120.500 0.164 0.000 2.317 62 R HA 0.448 4.777 4.340 -0.018 0.000 0.208 62 R C 0.146 176.599 176.300 0.254 0.000 0.914 62 R CA 0.861 57.069 56.100 0.179 0.000 1.060 62 R CB 0.947 31.291 30.300 0.072 0.000 1.015 62 R HN 0.914 nan 8.270 nan 0.000 0.498 63 V N -2.953 117.114 119.914 0.256 0.000 3.049 63 V HA 0.520 4.629 4.120 -0.018 0.000 0.309 63 V C -1.141 174.988 176.094 0.059 0.000 1.148 63 V CA -1.266 61.157 62.300 0.205 0.000 0.990 63 V CB 2.650 34.525 31.823 0.087 0.000 1.039 63 V HN -0.116 nan 8.190 nan 0.000 0.430 64 K N 1.408 121.822 120.400 0.022 0.000 2.545 64 K HA 0.629 4.939 4.320 -0.018 0.000 0.252 64 K C -0.842 175.708 176.600 -0.085 0.000 0.948 64 K CA -0.472 55.716 56.287 -0.164 0.000 0.827 64 K CB 2.263 34.575 32.500 -0.314 0.000 1.128 64 K HN 0.919 nan 8.250 nan 0.000 0.429 65 T N 2.654 117.084 114.554 -0.206 0.000 2.856 65 T HA 0.375 4.714 4.350 -0.018 0.000 0.292 65 T C -0.858 173.663 174.700 -0.299 0.000 0.980 65 T CA 0.002 62.025 62.100 -0.129 0.000 1.091 65 T CB 0.245 69.056 68.868 -0.095 0.000 0.936 65 T HN 0.269 nan 8.240 nan 0.000 0.503 66 Y N 0.390 120.691 120.300 0.002 0.000 2.576 66 Y HA 0.392 4.929 4.550 -0.022 0.000 0.346 66 Y C 0.401 176.324 175.900 0.040 0.000 1.018 66 Y CA -1.244 56.870 58.100 0.023 0.000 1.050 66 Y CB 1.515 40.003 38.460 0.046 0.000 1.280 66 Y HN 0.431 nan 8.280 nan 0.000 0.474 67 E N 3.006 123.338 120.200 0.220 0.000 2.249 67 E HA 0.199 4.538 4.350 -0.018 0.000 0.280 67 E C -1.875 174.827 176.600 0.171 0.000 1.016 67 E CA -1.849 54.640 56.400 0.149 0.000 0.830 67 E CB 1.379 31.140 29.700 0.101 0.000 1.081 67 E HN 0.370 nan 8.360 nan 0.000 0.395 68 P HA -0.282 nan 4.420 nan 0.000 0.219 68 P C 1.072 178.434 177.300 0.104 0.000 1.161 68 P CA 1.701 64.891 63.100 0.150 0.000 0.909 68 P CB 0.222 32.005 31.700 0.138 0.000 0.793 69 E N -0.210 120.042 120.200 0.086 0.000 2.204 69 E HA -0.155 4.184 4.350 -0.018 0.000 0.195 69 E C 1.950 178.600 176.600 0.084 0.000 0.990 69 E CA 1.631 58.072 56.400 0.068 0.000 0.821 69 E CB -1.341 28.393 29.700 0.058 0.000 0.750 69 E HN 0.243 nan 8.360 nan 0.000 0.477 70 A N 2.051 124.942 122.820 0.119 0.000 1.969 70 A HA 0.092 4.402 4.320 -0.018 0.000 0.218 70 A C 1.740 179.382 177.584 0.097 0.000 1.169 70 A CA 1.194 53.319 52.037 0.146 0.000 0.635 70 A CB -0.563 18.598 19.000 0.267 0.000 0.810 70 A HN 0.448 nan 8.150 nan 0.000 0.445 71 I N -7.298 113.313 120.570 0.069 0.000 2.957 71 I HA 0.652 4.811 4.170 -0.018 0.000 0.310 71 I C -0.476 175.723 176.117 0.138 0.000 1.063 71 I CA -1.426 59.903 61.300 0.048 0.000 1.033 71 I CB 1.347 39.278 38.000 -0.115 0.000 1.230 71 I HN 0.210 nan 8.210 nan 0.000 0.447 72 W N 5.139 126.461 121.300 0.037 0.000 2.356 72 W HA 0.632 5.280 4.660 -0.021 0.000 0.311 72 W C -1.367 175.171 176.519 0.031 0.000 1.328 72 W CA -0.160 57.194 57.345 0.014 0.000 1.251 72 W CB 0.571 30.031 29.460 0.000 0.000 1.280 72 W HN 0.344 nan 8.180 nan 0.000 0.524 73 I N 9.834 129.874 120.570 -0.883 0.000 2.436 73 I HA 0.294 4.453 4.170 -0.018 0.000 0.289 73 I C -1.622 173.437 176.117 -1.764 0.000 1.010 73 I CA -2.410 58.221 61.300 -1.115 0.000 1.098 73 I CB 1.764 39.441 38.000 -0.539 0.000 1.266 73 I HN 0.272 nan 8.210 nan 0.000 0.434 74 P HA 0.074 nan 4.420 nan 0.000 0.271 74 P C -0.766 176.045 177.300 -0.815 0.000 1.216 74 P CA -0.200 62.069 63.100 -1.385 0.000 0.776 74 P CB 0.564 31.662 31.700 -1.004 0.000 0.881 75 E N 2.379 122.253 120.200 -0.542 0.000 1.814 75 E HA 0.167 4.506 4.350 -0.018 0.000 0.264 75 E C -0.084 176.332 176.600 -0.306 0.000 1.179 75 E CA -0.293 55.887 56.400 -0.366 0.000 0.972 75 E CB -0.042 29.510 29.700 -0.247 0.000 1.077 75 E HN 0.295 nan 8.360 nan 0.000 0.417 76 I N 3.460 123.825 120.570 -0.343 0.000 2.342 76 I HA 0.291 4.450 4.170 -0.018 0.000 0.291 76 I C 0.581 176.499 176.117 -0.332 0.000 1.010 76 I CA -0.157 60.948 61.300 -0.325 0.000 1.308 76 I CB 0.820 38.611 38.000 -0.350 0.000 1.400 76 I HN 0.343 nan 8.210 nan 0.000 0.488 77 R N 4.495 124.805 120.500 -0.316 0.000 2.888 77 R HA 0.636 4.965 4.340 -0.018 0.000 0.266 77 R C -1.353 174.733 176.300 -0.357 0.000 1.020 77 R CA -0.769 55.173 56.100 -0.264 0.000 0.963 77 R CB 1.999 32.235 30.300 -0.107 0.000 1.197 77 R HN 0.201 nan 8.270 nan 0.000 0.481 78 F N 0.038 119.950 119.950 -0.063 0.000 2.422 78 F HA 0.221 4.737 4.527 -0.018 0.000 0.333 78 F C 1.334 177.153 175.800 0.032 0.000 1.095 78 F CA -0.613 57.375 58.000 -0.020 0.000 1.038 78 F CB 1.478 40.435 39.000 -0.072 0.000 1.156 78 F HN 0.198 nan 8.300 nan 0.000 0.483 79 V N 1.262 121.340 119.914 0.273 0.000 2.273 79 V HA -0.202 3.907 4.120 -0.018 0.000 0.242 79 V C 1.403 177.606 176.094 0.181 0.000 1.035 79 V CA 1.313 63.729 62.300 0.193 0.000 1.013 79 V CB -0.436 31.487 31.823 0.167 0.000 0.652 79 V HN 0.809 nan 8.190 nan 0.000 0.452 80 N N 2.192 121.040 118.700 0.247 0.000 3.091 80 N HA 0.103 4.832 4.740 -0.018 0.000 0.301 80 N C -0.418 175.134 175.510 0.070 0.000 1.325 80 N CA 0.144 53.300 53.050 0.177 0.000 1.143 80 N CB 0.186 38.836 38.487 0.270 0.000 1.450 80 N HN 0.461 nan 8.380 nan 0.000 0.542 81 V N -3.449 116.495 119.914 0.050 0.000 2.815 81 V HA 0.418 4.527 4.120 -0.018 0.000 0.314 81 V C 1.035 177.119 176.094 -0.017 0.000 1.064 81 V CA -0.908 61.376 62.300 -0.028 0.000 0.952 81 V CB 2.251 34.047 31.823 -0.044 0.000 1.020 81 V HN 0.008 nan 8.190 nan 0.000 0.439 82 E N 2.176 122.347 120.200 -0.049 0.000 2.015 82 E HA -0.036 4.303 4.350 -0.018 0.000 0.191 82 E C -0.066 176.524 176.600 -0.016 0.000 0.991 82 E CA 1.539 57.920 56.400 -0.032 0.000 0.802 82 E CB 0.106 29.777 29.700 -0.049 0.000 0.759 82 E HN 0.871 nan 8.360 nan 0.000 0.447 83 N N -1.140 117.548 118.700 -0.020 0.000 2.321 83 N HA 0.385 5.114 4.740 -0.018 0.000 0.290 83 N C -1.259 174.254 175.510 0.005 0.000 1.212 83 N CA -0.376 52.672 53.050 -0.003 0.000 0.767 83 N CB 1.662 40.146 38.487 -0.004 0.000 1.494 83 N HN 0.083 nan 8.380 nan 0.000 0.479 84 A N 0.937 123.771 122.820 0.023 0.000 2.566 84 A HA 0.113 4.422 4.320 -0.018 0.000 0.245 84 A C 0.406 178.019 177.584 0.048 0.000 1.056 84 A CA -0.009 52.055 52.037 0.044 0.000 0.757 84 A CB -0.359 18.664 19.000 0.038 0.000 0.979 84 A HN 0.771 nan 8.150 nan 0.000 0.508 85 R N 2.373 122.916 120.500 0.073 0.000 2.678 85 R HA 0.067 4.396 4.340 -0.018 0.000 0.264 85 R C -1.343 175.027 176.300 0.116 0.000 0.995 85 R CA 0.199 56.352 56.100 0.089 0.000 1.098 85 R CB 0.152 30.519 30.300 0.112 0.000 0.949 85 R HN 0.537 nan 8.270 nan 0.000 0.422 86 D N 1.457 121.935 120.400 0.129 0.000 2.380 86 D HA 0.322 4.952 4.640 -0.018 0.000 0.230 86 D C -0.555 175.847 176.300 0.171 0.000 1.154 86 D CA 0.077 54.146 54.000 0.115 0.000 0.859 86 D CB 1.475 42.321 40.800 0.077 0.000 1.045 86 D HN 0.675 nan 8.370 nan 0.000 0.495 87 A N 2.515 125.433 122.820 0.164 0.000 2.350 87 A HA 0.562 4.871 4.320 -0.018 0.000 0.324 87 A C -0.710 176.963 177.584 0.149 0.000 1.118 87 A CA -0.782 51.377 52.037 0.202 0.000 0.783 87 A CB 1.297 20.432 19.000 0.226 0.000 1.236 87 A HN 0.239 nan 8.150 nan 0.000 0.457 88 D N 1.255 121.743 120.400 0.148 0.000 2.549 88 D HA 0.403 5.032 4.640 -0.018 0.000 0.251 88 D C -0.640 175.716 176.300 0.093 0.000 1.153 88 D CA -0.069 53.994 54.000 0.105 0.000 0.861 88 D CB 1.893 42.745 40.800 0.087 0.000 1.207 88 D HN 0.184 nan 8.370 nan 0.000 0.543 89 V N 3.431 123.382 119.914 0.060 0.000 2.446 89 V HA 0.015 4.124 4.120 -0.018 0.000 0.276 89 V C 1.519 177.590 176.094 -0.039 0.000 1.030 89 V CA -0.034 62.248 62.300 -0.029 0.000 1.033 89 V CB 1.184 33.012 31.823 0.008 0.000 0.993 89 V HN 0.424 nan 8.190 nan 0.000 0.477 90 V N 3.765 123.628 119.914 -0.085 0.000 2.379 90 V HA 0.065 4.174 4.120 -0.018 0.000 0.243 90 V C 0.600 176.645 176.094 -0.082 0.000 1.035 90 V CA 1.630 63.904 62.300 -0.043 0.000 1.035 90 V CB -0.112 31.702 31.823 -0.015 0.000 0.673 90 V HN 1.086 nan 8.190 nan 0.000 0.457 91 D N -2.164 118.144 120.400 -0.153 0.000 2.706 91 D HA 0.400 5.029 4.640 -0.018 0.000 0.227 91 D C -1.503 174.733 176.300 -0.106 0.000 1.233 91 D CA -0.441 53.496 54.000 -0.105 0.000 0.768 91 D CB 1.345 42.089 40.800 -0.093 0.000 1.490 91 D HN 0.075 nan 8.370 nan 0.000 0.458 92 I N 2.306 122.877 120.570 0.003 0.000 2.468 92 I HA 0.401 4.560 4.170 -0.018 0.000 0.284 92 I C -0.718 175.457 176.117 0.097 0.000 1.038 92 I CA -0.494 60.861 61.300 0.091 0.000 1.083 92 I CB 1.940 40.065 38.000 0.207 0.000 1.223 92 I HN 0.207 nan 8.210 nan 0.000 0.443 93 S N 4.798 120.533 115.700 0.058 0.000 2.502 93 S HA 0.647 5.106 4.470 -0.018 0.000 0.304 93 S C -0.443 174.196 174.600 0.064 0.000 1.097 93 S CA -0.585 57.652 58.200 0.061 0.000 1.045 93 S CB 2.200 65.412 63.200 0.020 0.000 1.019 93 S HN 0.263 nan 8.310 nan 0.000 0.481 94 V N 3.481 123.482 119.914 0.145 0.000 2.384 94 V HA 0.526 4.635 4.120 -0.018 0.000 0.287 94 V C 0.446 176.699 176.094 0.266 0.000 1.020 94 V CA -0.808 61.596 62.300 0.173 0.000 0.850 94 V CB 1.394 33.375 31.823 0.265 0.000 0.987 94 V HN 0.949 nan 8.190 nan 0.000 0.436 95 S N 5.090 120.886 115.700 0.159 0.000 2.645 95 S HA 0.439 4.898 4.470 -0.018 0.000 0.266 95 S C -1.716 172.880 174.600 -0.007 0.000 1.258 95 S CA -1.163 57.100 58.200 0.105 0.000 0.990 95 S CB 1.424 64.623 63.200 -0.002 0.000 0.967 95 S HN 0.471 nan 8.310 nan 0.000 0.556 96 P HA -0.151 nan 4.420 nan 0.000 0.216 96 P C 0.900 177.914 177.300 -0.476 0.000 1.153 96 P CA 1.556 64.053 63.100 -1.004 0.000 0.858 96 P CB -0.197 31.072 31.700 -0.717 0.000 0.789 97 D N -1.427 118.836 120.400 -0.228 0.000 2.352 97 D HA 0.013 4.642 4.640 -0.018 0.000 0.232 97 D C 1.051 177.318 176.300 -0.056 0.000 1.055 97 D CA 0.714 54.641 54.000 -0.121 0.000 0.891 97 D CB -0.934 39.812 40.800 -0.091 0.000 0.897 97 D HN 0.236 nan 8.370 nan 0.000 0.529 98 G N 0.268 109.056 108.800 -0.020 0.000 2.182 98 G HA2 -0.238 3.711 3.960 -0.018 0.000 0.248 98 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.248 98 G C 0.096 174.959 174.900 -0.061 0.000 1.042 98 G CA 0.220 45.328 45.100 0.013 0.000 0.775 98 G HN 0.399 nan 8.290 nan 0.000 0.501 99 T N 0.860 115.369 114.554 -0.075 0.000 2.729 99 T HA 0.483 4.822 4.350 -0.018 0.000 0.296 99 T C 0.700 175.268 174.700 -0.221 0.000 0.928 99 T CA -0.173 61.843 62.100 -0.140 0.000 1.045 99 T CB 1.720 70.537 68.868 -0.086 0.000 0.902 99 T HN 0.542 nan 8.240 nan 0.000 0.500 100 V N 5.061 124.682 119.914 -0.487 0.000 2.465 100 V HA 0.341 4.450 4.120 -0.018 0.000 0.279 100 V C 0.271 176.067 176.094 -0.497 0.000 1.045 100 V CA -0.676 61.231 62.300 -0.656 0.000 0.938 100 V CB 1.113 32.151 31.823 -1.307 0.000 0.986 100 V HN 0.775 nan 8.190 nan 0.000 0.467 101 Q N 3.679 123.344 119.800 -0.226 0.000 2.401 101 Q HA 0.364 4.694 4.340 -0.018 0.000 0.260 101 Q C -1.513 174.506 176.000 0.032 0.000 1.034 101 Q CA -0.454 55.310 55.803 -0.066 0.000 0.737 101 Q CB 2.284 30.998 28.738 -0.041 0.000 1.227 101 Q HN 0.825 nan 8.270 nan 0.000 0.488 102 Y N 2.971 123.271 120.300 -0.000 0.000 2.342 102 Y HA 0.575 5.114 4.550 -0.020 0.000 0.334 102 Y C -1.510 174.436 175.900 0.076 0.000 1.067 102 Y CA -0.907 57.252 58.100 0.097 0.000 1.128 102 Y CB 0.936 39.567 38.460 0.285 0.000 1.200 102 Y HN 0.551 nan 8.280 nan 0.000 0.464 103 L N 6.361 127.274 121.223 -0.518 0.000 2.464 103 L HA 0.465 4.794 4.340 -0.018 0.000 0.266 103 L C -1.653 174.918 176.870 -0.499 0.000 0.965 103 L CA -0.292 54.319 54.840 -0.383 0.000 0.833 103 L CB 2.001 43.874 42.059 -0.311 0.000 1.296 103 L HN 0.816 nan 8.230 nan 0.000 0.405 104 E N 3.574 123.677 120.200 -0.163 0.000 2.343 104 E HA 0.606 4.945 4.350 -0.018 0.000 0.270 104 E C -1.277 175.548 176.600 0.375 0.000 0.895 104 E CA -1.103 55.332 56.400 0.058 0.000 0.767 104 E CB 2.025 31.819 29.700 0.157 0.000 1.248 104 E HN 0.502 nan 8.360 nan 0.000 0.440 105 R N 2.223 122.931 120.500 0.345 0.000 2.338 105 R HA 0.457 4.786 4.340 -0.018 0.000 0.317 105 R C -1.322 175.119 176.300 0.234 0.000 0.968 105 R CA -0.593 55.678 56.100 0.285 0.000 0.849 105 R CB 0.647 31.033 30.300 0.142 0.000 1.128 105 R HN 0.616 nan 8.270 nan 0.000 0.448 106 F N 0.683 120.688 119.950 0.093 0.000 2.631 106 F HA 0.737 5.253 4.527 -0.019 0.000 0.328 106 F C -1.147 174.646 175.800 -0.013 0.000 1.067 106 F CA -0.969 57.067 58.000 0.061 0.000 0.969 106 F CB 1.865 40.939 39.000 0.123 0.000 1.332 106 F HN 0.380 nan 8.300 nan 0.000 0.490 107 S N 1.154 116.881 115.700 0.045 0.000 2.575 107 S HA 0.944 5.403 4.470 -0.018 0.000 0.278 107 S C -1.144 173.490 174.600 0.058 0.000 1.139 107 S CA -0.229 57.932 58.200 -0.065 0.000 0.954 107 S CB 1.178 64.363 63.200 -0.026 0.000 1.054 107 S HN 1.719 nan 8.310 nan 0.000 0.483 108 A N 2.097 124.877 122.820 -0.067 0.000 2.606 108 A HA 0.830 5.139 4.320 -0.018 0.000 0.293 108 A C -0.962 176.447 177.584 -0.293 0.000 1.082 108 A CA -0.936 51.011 52.037 -0.150 0.000 0.685 108 A CB 1.573 20.431 19.000 -0.237 0.000 1.284 108 A HN 0.856 nan 8.150 nan 0.000 0.408 109 R N 1.388 121.728 120.500 -0.267 0.000 2.239 109 R HA 0.535 4.864 4.340 -0.018 0.000 0.332 109 R C -1.291 174.795 176.300 -0.357 0.000 0.988 109 R CA -0.235 55.670 56.100 -0.324 0.000 0.859 109 R CB 0.687 30.867 30.300 -0.201 0.000 1.148 109 R HN 0.544 nan 8.270 nan 0.000 0.482 110 V N 5.947 125.499 119.914 -0.603 0.000 2.465 110 V HA 0.203 4.312 4.120 -0.018 0.000 0.279 110 V C 0.001 175.893 176.094 -0.337 0.000 1.045 110 V CA -0.796 61.158 62.300 -0.576 0.000 0.938 110 V CB 1.281 32.468 31.823 -1.060 0.000 0.986 110 V HN 0.576 nan 8.190 nan 0.000 0.467 111 L N 4.694 125.854 121.223 -0.105 0.000 2.255 111 L HA 0.673 5.002 4.340 -0.018 0.000 0.289 111 L C 0.061 177.002 176.870 0.118 0.000 1.046 111 L CA 0.808 55.657 54.840 0.014 0.000 0.816 111 L CB 1.246 43.321 42.059 0.027 0.000 1.197 111 L HN 0.681 nan 8.230 nan 0.000 0.427 112 S N 6.919 122.727 115.700 0.180 0.000 2.733 112 S HA 0.653 5.112 4.470 -0.018 0.000 0.294 112 S C -2.738 171.968 174.600 0.177 0.000 1.149 112 S CA -1.193 57.148 58.200 0.234 0.000 1.034 112 S CB 1.204 64.605 63.200 0.335 0.000 1.015 112 S HN 0.566 nan 8.310 nan 0.000 0.486 113 P HA 0.279 nan 4.420 nan 0.000 0.269 113 P C -1.031 176.326 177.300 0.094 0.000 1.215 113 P CA -0.328 62.859 63.100 0.144 0.000 0.780 113 P CB 0.516 32.300 31.700 0.138 0.000 0.898 114 L N 1.328 122.587 121.223 0.061 0.000 2.342 114 L HA 0.447 4.776 4.340 -0.018 0.000 0.271 114 L C 0.375 177.144 176.870 -0.169 0.000 1.008 114 L CA -0.775 53.969 54.840 -0.160 0.000 0.818 114 L CB 1.615 43.414 42.059 -0.434 0.000 1.296 114 L HN 0.239 nan 8.230 nan 0.000 0.427 115 D N 1.119 121.404 120.400 -0.192 0.000 2.428 115 D HA 0.225 4.854 4.640 -0.018 0.000 0.221 115 D C 0.236 176.491 176.300 -0.074 0.000 1.123 115 D CA -0.211 53.746 54.000 -0.071 0.000 0.869 115 D CB 0.710 41.458 40.800 -0.086 0.000 1.032 115 D HN 0.261 nan 8.370 nan 0.000 0.506 116 F N 2.046 122.217 119.950 0.368 0.000 2.811 116 F HA 0.167 4.683 4.527 -0.018 0.000 0.301 116 F C 2.283 178.324 175.800 0.403 0.000 1.151 116 F CA -0.033 58.188 58.000 0.368 0.000 1.412 116 F CB 0.033 39.179 39.000 0.243 0.000 1.113 116 F HN 0.257 nan 8.300 nan 0.000 0.579 117 R N 0.400 121.156 120.500 0.426 0.000 2.119 117 R HA -0.162 4.167 4.340 -0.018 0.000 0.246 117 R C 1.509 178.009 176.300 0.333 0.000 1.146 117 R CA 1.567 57.881 56.100 0.357 0.000 0.962 117 R CB -0.191 30.141 30.300 0.054 0.000 0.863 117 R HN 0.225 nan 8.270 nan 0.000 0.442 118 R N -0.904 119.714 120.500 0.197 0.000 2.427 118 R HA 0.065 4.394 4.340 -0.018 0.000 0.262 118 R C -0.512 175.983 176.300 0.324 0.000 0.943 118 R CA -0.376 55.793 56.100 0.115 0.000 1.081 118 R CB 0.275 30.528 30.300 -0.078 0.000 1.166 118 R HN 0.153 nan 8.270 nan 0.000 0.534 119 Y N 3.500 123.922 120.300 0.203 0.000 2.712 119 Y HA -0.016 4.523 4.550 -0.018 0.000 0.333 119 Y C -1.575 174.316 175.900 -0.015 0.000 1.225 119 Y CA -1.474 56.679 58.100 0.088 0.000 1.499 119 Y CB 0.810 39.395 38.460 0.208 0.000 1.288 119 Y HN -0.003 nan 8.280 nan 0.000 0.575 120 P HA 0.048 nan 4.420 nan 0.000 0.256 120 P C -0.373 176.316 177.300 -1.019 0.000 1.384 120 P CA 0.517 62.649 63.100 -1.613 0.000 0.879 120 P CB -0.310 29.895 31.700 -2.491 0.000 1.403 121 F N 0.782 120.637 119.950 -0.157 0.000 2.660 121 F HA 0.134 4.650 4.527 -0.018 0.000 0.297 121 F C 1.168 177.016 175.800 0.081 0.000 1.132 121 F CA -0.914 57.047 58.000 -0.065 0.000 1.372 121 F CB -0.360 38.562 39.000 -0.130 0.000 1.003 121 F HN -0.047 nan 8.300 nan 0.000 0.524 122 D N -0.571 119.913 120.400 0.139 0.000 2.354 122 D HA 0.278 4.907 4.640 -0.018 0.000 0.247 122 D C -0.240 176.171 176.300 0.186 0.000 1.138 122 D CA -0.154 53.948 54.000 0.169 0.000 0.958 122 D CB 1.782 42.684 40.800 0.169 0.000 1.144 122 D HN -0.092 nan 8.370 nan 0.000 0.458 123 S N -0.074 115.739 115.700 0.188 0.000 2.568 123 S HA 0.414 4.873 4.470 -0.018 0.000 0.293 123 S C -0.687 174.001 174.600 0.147 0.000 1.089 123 S CA -0.791 57.533 58.200 0.208 0.000 0.945 123 S CB 1.954 65.239 63.200 0.141 0.000 1.077 123 S HN 0.394 nan 8.310 nan 0.000 0.485 124 Q N 0.811 120.674 119.800 0.105 0.000 2.484 124 Q HA 0.533 4.862 4.340 -0.018 0.000 0.285 124 Q C -1.249 174.687 176.000 -0.107 0.000 1.097 124 Q CA -0.643 55.137 55.803 -0.038 0.000 0.802 124 Q CB 2.055 30.696 28.738 -0.161 0.000 1.444 124 Q HN 0.594 nan 8.270 nan 0.000 0.429 125 T N 1.659 116.132 114.554 -0.136 0.000 2.912 125 T HA 0.491 4.830 4.350 -0.018 0.000 0.326 125 T C 0.113 174.591 174.700 -0.369 0.000 1.080 125 T CA -0.414 61.548 62.100 -0.231 0.000 1.000 125 T CB 0.132 68.900 68.868 -0.167 0.000 1.008 125 T HN 0.227 nan 8.240 nan 0.000 0.473 126 L N 4.001 124.972 121.223 -0.420 0.000 2.395 126 L HA 0.478 4.807 4.340 -0.018 0.000 0.269 126 L C 0.549 177.179 176.870 -0.400 0.000 1.133 126 L CA -0.758 53.854 54.840 -0.380 0.000 0.812 126 L CB 0.480 42.090 42.059 -0.749 0.000 1.125 126 L HN 0.517 nan 8.230 nan 0.000 0.452 127 H N 3.359 122.450 119.070 0.035 0.000 2.622 127 H HA 0.558 5.103 4.556 -0.018 0.000 0.363 127 H C -0.792 174.522 175.328 -0.023 0.000 1.151 127 H CA -0.580 55.400 56.048 -0.113 0.000 1.184 127 H CB 2.763 32.255 29.762 -0.451 0.000 1.643 127 H HN 0.404 nan 8.280 nan 0.000 0.531 128 I N 3.244 123.863 120.570 0.081 0.000 2.476 128 I HA 0.114 4.273 4.170 -0.018 0.000 0.281 128 I C -1.107 175.121 176.117 0.185 0.000 1.040 128 I CA -0.580 60.847 61.300 0.210 0.000 1.094 128 I CB 0.940 39.151 38.000 0.351 0.000 1.219 128 I HN 0.366 nan 8.210 nan 0.000 0.450 129 Y N 6.366 126.890 120.300 0.373 0.000 2.404 129 Y HA 0.430 4.969 4.550 -0.019 0.000 0.344 129 Y C 0.164 176.197 175.900 0.222 0.000 0.970 129 Y CA -0.512 57.760 58.100 0.286 0.000 1.180 129 Y CB 0.854 39.429 38.460 0.191 0.000 1.138 129 Y HN 0.341 nan 8.280 nan 0.000 0.510 130 L N 5.225 126.627 121.223 0.299 0.000 2.371 130 L HA 0.479 4.808 4.340 -0.018 0.000 0.272 130 L C -0.315 176.579 176.870 0.040 0.000 1.124 130 L CA -0.408 54.435 54.840 0.006 0.000 0.816 130 L CB 1.283 43.350 42.059 0.013 0.000 1.129 130 L HN 0.632 nan 8.230 nan 0.000 0.448 131 I N 2.569 123.094 120.570 -0.075 0.000 2.769 131 I HA 0.533 4.692 4.170 -0.018 0.000 0.298 131 I C -1.470 174.581 176.117 -0.110 0.000 1.128 131 I CA -0.591 60.686 61.300 -0.040 0.000 1.031 131 I CB 2.674 40.688 38.000 0.023 0.000 1.235 131 I HN 0.249 nan 8.210 nan 0.000 0.423 132 V N 7.024 126.874 119.914 -0.107 0.000 2.668 132 V HA 0.529 4.638 4.120 -0.018 0.000 0.304 132 V C -0.803 175.213 176.094 -0.131 0.000 1.071 132 V CA -0.493 61.730 62.300 -0.128 0.000 0.894 132 V CB 2.024 33.768 31.823 -0.132 0.000 1.008 132 V HN 0.777 nan 8.190 nan 0.000 0.425 133 R N 4.057 124.487 120.500 -0.117 0.000 2.297 133 R HA 0.587 4.916 4.340 -0.018 0.000 0.308 133 R C -0.026 176.224 176.300 -0.082 0.000 1.029 133 R CA -0.226 55.807 56.100 -0.110 0.000 0.929 133 R CB 1.245 31.494 30.300 -0.085 0.000 1.046 133 R HN 0.791 nan 8.270 nan 0.000 0.461 134 S N 2.605 118.254 115.700 -0.086 0.000 2.576 134 S HA 0.155 4.614 4.470 -0.018 0.000 0.276 134 S C 0.220 174.797 174.600 -0.038 0.000 1.339 134 S CA -0.845 57.320 58.200 -0.058 0.000 1.039 134 S CB 1.195 64.352 63.200 -0.072 0.000 0.902 134 S HN 0.493 nan 8.310 nan 0.000 0.516 135 V N 0.030 119.931 119.914 -0.021 0.000 3.295 135 V HA 0.354 4.463 4.120 -0.018 0.000 0.308 135 V C 1.259 177.332 176.094 -0.035 0.000 1.068 135 V CA -0.503 61.788 62.300 -0.016 0.000 1.062 135 V CB 0.639 32.465 31.823 0.005 0.000 1.162 135 V HN 0.883 nan 8.190 nan 0.000 0.456 136 D N 0.631 121.012 120.400 -0.032 0.000 2.117 136 D HA -0.165 4.464 4.640 -0.018 0.000 0.198 136 D C 2.002 178.274 176.300 -0.048 0.000 0.982 136 D CA 2.136 56.114 54.000 -0.036 0.000 0.828 136 D CB 0.053 40.836 40.800 -0.028 0.000 0.967 136 D HN 0.938 nan 8.370 nan 0.000 0.464 137 T N -0.881 113.636 114.554 -0.062 0.000 2.833 137 T HA -0.148 4.191 4.350 -0.018 0.000 0.269 137 T C 1.363 176.010 174.700 -0.088 0.000 1.054 137 T CA 0.656 62.708 62.100 -0.080 0.000 1.135 137 T CB 0.068 68.874 68.868 -0.103 0.000 0.869 137 T HN 0.337 nan 8.240 nan 0.000 0.466 138 R N -0.436 120.009 120.500 -0.092 0.000 2.712 138 R HA 0.425 4.754 4.340 -0.018 0.000 0.272 138 R C -2.168 174.090 176.300 -0.070 0.000 1.032 138 R CA -1.004 55.044 56.100 -0.086 0.000 0.874 138 R CB 0.623 30.858 30.300 -0.107 0.000 1.256 138 R HN -0.159 nan 8.270 nan 0.000 0.468 139 N N 1.431 120.095 118.700 -0.059 0.000 2.472 139 N HA 0.369 5.098 4.740 -0.018 0.000 0.277 139 N C -0.528 174.956 175.510 -0.043 0.000 1.081 139 N CA -0.263 52.755 53.050 -0.052 0.000 0.973 139 N CB 0.894 39.351 38.487 -0.049 0.000 1.105 139 N HN 0.422 nan 8.380 nan 0.000 0.470 140 I N 0.897 121.442 120.570 -0.041 0.000 2.354 140 I HA 0.406 4.565 4.170 -0.018 0.000 0.292 140 I C -0.257 175.837 176.117 -0.038 0.000 0.989 140 I CA -0.998 60.287 61.300 -0.025 0.000 1.188 140 I CB 1.515 39.514 38.000 -0.001 0.000 1.342 140 I HN -0.078 nan 8.210 nan 0.000 0.457 141 V N 6.989 126.894 119.914 -0.015 0.000 2.540 141 V HA 0.455 4.564 4.120 -0.018 0.000 0.302 141 V C 0.059 176.160 176.094 0.011 0.000 1.035 141 V CA -0.537 61.756 62.300 -0.011 0.000 0.873 141 V CB 2.491 34.310 31.823 -0.006 0.000 0.992 141 V HN 0.525 nan 8.190 nan 0.000 0.428 142 L N 4.067 125.297 121.223 0.011 0.000 2.399 142 L HA 0.885 5.214 4.340 -0.018 0.000 0.265 142 L C 0.238 177.137 176.870 0.048 0.000 1.089 142 L CA -0.228 54.633 54.840 0.035 0.000 0.802 142 L CB 1.581 43.664 42.059 0.040 0.000 1.180 142 L HN 0.761 nan 8.230 nan 0.000 0.454 143 A N 1.597 124.457 122.820 0.068 0.000 2.572 143 A HA 0.701 5.010 4.320 -0.018 0.000 0.295 143 A C -1.309 176.323 177.584 0.079 0.000 1.072 143 A CA -0.468 51.605 52.037 0.061 0.000 0.691 143 A CB 1.784 20.822 19.000 0.062 0.000 1.291 143 A HN 0.303 nan 8.150 nan 0.000 0.404 144 V N 2.015 121.957 119.914 0.047 0.000 2.370 144 V HA 0.341 4.450 4.120 -0.018 0.000 0.279 144 V C -0.525 175.610 176.094 0.068 0.000 1.029 144 V CA -0.292 62.039 62.300 0.052 0.000 0.870 144 V CB 1.429 33.218 31.823 -0.057 0.000 0.984 144 V HN 0.855 nan 8.190 nan 0.000 0.451 145 D N 4.473 124.939 120.400 0.110 0.000 2.456 145 D HA 0.263 4.892 4.640 -0.018 0.000 0.219 145 D C 1.048 177.409 176.300 0.102 0.000 1.126 145 D CA -0.218 53.839 54.000 0.096 0.000 0.890 145 D CB 1.007 41.871 40.800 0.106 0.000 1.025 145 D HN 0.436 nan 8.370 nan 0.000 0.511 146 L N 2.459 123.723 121.223 0.069 0.000 2.263 146 L HA -0.171 4.158 4.340 -0.018 0.000 0.216 146 L C 1.968 178.893 176.870 0.091 0.000 1.111 146 L CA 0.934 55.813 54.840 0.065 0.000 0.773 146 L CB -0.173 41.906 42.059 0.034 0.000 0.906 146 L HN 0.378 nan 8.230 nan 0.000 0.439 147 E N 0.426 120.678 120.200 0.086 0.000 2.268 147 E HA -0.154 4.185 4.350 -0.018 0.000 0.195 147 E C 1.373 178.040 176.600 0.111 0.000 0.995 147 E CA 1.033 57.483 56.400 0.085 0.000 0.836 147 E CB 0.189 29.925 29.700 0.061 0.000 0.763 147 E HN 0.308 nan 8.360 nan 0.000 0.491 148 K N -0.616 119.870 120.400 0.143 0.000 2.455 148 K HA 0.219 4.528 4.320 -0.018 0.000 0.206 148 K C -1.106 175.673 176.600 0.299 0.000 1.027 148 K CA -0.167 56.230 56.287 0.183 0.000 1.113 148 K CB 1.615 34.203 32.500 0.147 0.000 0.850 148 K HN -0.128 nan 8.250 nan 0.000 0.503 149 V N 0.735 120.833 119.914 0.306 0.000 2.384 149 V HA 0.706 4.815 4.120 -0.018 0.000 0.287 149 V C 0.389 176.720 176.094 0.396 0.000 1.020 149 V CA -0.678 61.847 62.300 0.375 0.000 0.850 149 V CB 1.349 33.324 31.823 0.253 0.000 0.987 149 V HN 0.440 nan 8.190 nan 0.000 0.436 150 G N 4.375 113.498 108.800 0.537 0.000 2.428 150 G HA2 0.674 4.623 3.960 -0.018 0.000 0.305 150 G HA3 0.674 4.623 3.960 -0.018 0.000 0.305 150 G C -1.565 173.356 174.900 0.035 0.000 1.260 150 G CA -0.459 44.889 45.100 0.412 0.000 0.853 150 G HN 0.787 nan 8.290 nan 0.000 0.480 151 K N -0.566 119.603 120.400 -0.385 0.000 2.587 151 K HA 0.444 4.753 4.320 -0.018 0.000 0.276 151 K C -1.246 175.035 176.600 -0.532 0.000 0.956 151 K CA -0.786 55.090 56.287 -0.684 0.000 0.857 151 K CB 1.727 34.048 32.500 -0.298 0.000 1.431 151 K HN 0.767 nan 8.250 nan 0.000 0.420 152 N N 0.785 119.226 118.700 -0.431 0.000 2.424 152 N HA 0.047 4.776 4.740 -0.018 0.000 0.257 152 N C 0.074 175.583 175.510 -0.002 0.000 1.250 152 N CA -0.038 52.999 53.050 -0.022 0.000 0.946 152 N CB 0.543 39.103 38.487 0.122 0.000 1.175 152 N HN 0.522 nan 8.380 nan 0.000 0.477 153 D N -0.206 120.227 120.400 0.054 0.000 2.144 153 D HA -0.138 4.491 4.640 -0.018 0.000 0.199 153 D C 0.423 176.748 176.300 0.042 0.000 0.984 153 D CA 1.222 55.249 54.000 0.046 0.000 0.834 153 D CB -0.210 40.622 40.800 0.053 0.000 0.955 153 D HN 0.608 nan 8.370 nan 0.000 0.465 154 D N 0.554 120.982 120.400 0.046 0.000 2.310 154 D HA -0.054 4.575 4.640 -0.018 0.000 0.212 154 D C 0.507 176.890 176.300 0.137 0.000 0.965 154 D CA 0.081 54.119 54.000 0.064 0.000 0.879 154 D CB 0.002 40.833 40.800 0.051 0.000 0.921 154 D HN 0.033 nan 8.370 nan 0.000 0.510 155 V N 2.918 122.879 119.914 0.078 0.000 2.479 155 V HA -0.086 4.023 4.120 -0.018 0.000 0.284 155 V C 0.070 176.248 176.094 0.139 0.000 0.981 155 V CA 0.343 62.679 62.300 0.060 0.000 1.139 155 V CB -1.430 30.348 31.823 -0.074 0.000 0.947 155 V HN 0.020 nan 8.190 nan 0.000 0.468 156 F N 5.264 125.204 119.950 -0.017 0.000 2.520 156 F HA 0.810 5.325 4.527 -0.019 0.000 0.322 156 F C -1.093 174.729 175.800 0.036 0.000 1.103 156 F CA -1.976 56.031 58.000 0.010 0.000 0.926 156 F CB 1.600 40.606 39.000 0.011 0.000 1.154 156 F HN 0.259 nan 8.300 nan 0.000 0.453 157 L N 4.471 125.658 121.223 -0.059 0.000 2.353 157 L HA 0.464 4.793 4.340 -0.018 0.000 0.270 157 L C -0.189 176.755 176.870 0.123 0.000 1.003 157 L CA -0.015 54.755 54.840 -0.116 0.000 0.862 157 L CB 1.115 43.113 42.059 -0.101 0.000 1.221 157 L HN 0.867 nan 8.230 nan 0.000 0.430 158 T N 4.346 118.952 114.554 0.087 0.000 2.777 158 T HA 0.258 4.597 4.350 -0.018 0.000 0.273 158 T C 1.236 176.108 174.700 0.288 0.000 1.016 158 T CA 1.397 63.640 62.100 0.239 0.000 1.156 158 T CB -0.117 68.873 68.868 0.203 0.000 1.019 158 T HN 1.182 nan 8.240 nan 0.000 0.503 159 G N 2.354 111.266 108.800 0.186 0.000 2.168 159 G HA2 -0.239 3.710 3.960 -0.018 0.000 0.257 159 G HA3 -0.239 3.710 3.960 -0.018 0.000 0.257 159 G C -0.227 174.578 174.900 -0.160 0.000 0.997 159 G CA 0.067 45.184 45.100 0.028 0.000 0.708 159 G HN 0.711 nan 8.290 nan 0.000 0.520 160 W N -0.570 120.764 121.300 0.057 0.000 3.033 160 W HA 0.614 5.263 4.660 -0.018 0.000 0.336 160 W C -0.728 175.805 176.519 0.024 0.000 1.173 160 W CA -0.893 56.471 57.345 0.033 0.000 1.185 160 W CB 1.369 30.830 29.460 0.002 0.000 1.425 160 W HN -0.077 nan 8.180 nan 0.000 0.536 161 D N 1.958 122.529 120.400 0.284 0.000 2.308 161 D HA 0.397 5.026 4.640 -0.018 0.000 0.242 161 D C -0.614 175.774 176.300 0.147 0.000 1.059 161 D CA -0.394 53.705 54.000 0.166 0.000 0.830 161 D CB 1.889 42.755 40.800 0.110 0.000 1.161 161 D HN 0.168 nan 8.370 nan 0.000 0.494 162 I N 2.731 123.356 120.570 0.092 0.000 2.308 162 I HA 0.020 4.179 4.170 -0.018 0.000 0.293 162 I C 1.458 177.604 176.117 0.048 0.000 1.078 162 I CA -0.135 61.192 61.300 0.044 0.000 1.292 162 I CB 1.004 39.009 38.000 0.008 0.000 1.423 162 I HN 0.254 nan 8.210 nan 0.000 0.493 163 E N 3.333 123.561 120.200 0.047 0.000 2.014 163 E HA -0.022 4.317 4.350 -0.018 0.000 0.190 163 E C 0.353 176.981 176.600 0.047 0.000 0.980 163 E CA 0.956 57.385 56.400 0.047 0.000 0.807 163 E CB 0.280 30.008 29.700 0.046 0.000 0.770 163 E HN 0.696 nan 8.360 nan 0.000 0.451 164 S N -1.330 114.399 115.700 0.048 0.000 2.556 164 S HA 0.530 4.989 4.470 -0.018 0.000 0.271 164 S C -1.463 173.219 174.600 0.138 0.000 1.135 164 S CA -0.942 57.301 58.200 0.071 0.000 0.858 164 S CB 1.151 64.374 63.200 0.038 0.000 1.114 164 S HN 0.076 nan 8.310 nan 0.000 0.468 165 F N 2.884 122.828 119.950 -0.011 0.000 2.513 165 F HA 0.651 5.167 4.527 -0.019 0.000 0.358 165 F C -0.101 175.728 175.800 0.048 0.000 1.118 165 F CA 0.042 58.047 58.000 0.008 0.000 1.037 165 F CB 1.329 40.332 39.000 0.006 0.000 1.276 165 F HN 1.012 nan 8.300 nan 0.000 0.446 166 T N 2.126 116.448 114.554 -0.387 0.000 2.887 166 T HA 0.937 5.276 4.350 -0.018 0.000 0.292 166 T C -0.965 173.451 174.700 -0.474 0.000 1.087 166 T CA -0.859 61.033 62.100 -0.346 0.000 1.009 166 T CB 1.775 70.546 68.868 -0.162 0.000 1.203 166 T HN 0.820 nan 8.240 nan 0.000 0.518 167 A N 0.975 123.538 122.820 -0.428 0.000 2.371 167 A HA 0.689 4.998 4.320 -0.018 0.000 0.311 167 A C -0.350 177.034 177.584 -0.333 0.000 1.068 167 A CA -0.855 50.830 52.037 -0.587 0.000 0.744 167 A CB 1.557 19.954 19.000 -1.004 0.000 1.239 167 A HN 0.908 nan 8.150 nan 0.000 0.435 168 V N 4.612 124.376 119.914 -0.251 0.000 2.364 168 V HA 0.042 4.151 4.120 -0.018 0.000 0.252 168 V C 1.842 177.864 176.094 -0.120 0.000 1.075 168 V CA 0.583 62.812 62.300 -0.120 0.000 1.033 168 V CB 0.005 31.808 31.823 -0.033 0.000 1.116 168 V HN 1.012 nan 8.190 nan 0.000 0.488 169 V N 2.490 122.343 119.914 -0.102 0.000 2.370 169 V HA -0.185 3.924 4.120 -0.018 0.000 0.252 169 V C 1.278 177.353 176.094 -0.033 0.000 1.068 169 V CA 1.526 63.783 62.300 -0.071 0.000 1.061 169 V CB -0.520 31.274 31.823 -0.047 0.000 0.656 169 V HN 0.660 nan 8.190 nan 0.000 0.455 170 K N 3.112 123.502 120.400 -0.017 0.000 2.284 170 K HA 0.379 4.688 4.320 -0.018 0.000 0.287 170 K C -2.264 174.348 176.600 0.020 0.000 1.081 170 K CA -2.276 54.013 56.287 0.004 0.000 0.910 170 K CB 0.720 33.224 32.500 0.008 0.000 1.088 170 K HN 0.418 nan 8.250 nan 0.000 0.478 171 P HA 0.114 nan 4.420 nan 0.000 0.274 171 P C -1.218 176.124 177.300 0.072 0.000 1.237 171 P CA -0.585 62.549 63.100 0.055 0.000 0.793 171 P CB 1.222 32.950 31.700 0.046 0.000 0.977 172 A N 2.633 125.522 122.820 0.115 0.000 2.366 172 A HA 0.327 4.636 4.320 -0.018 0.000 0.322 172 A C -0.096 177.633 177.584 0.242 0.000 1.397 172 A CA -0.540 51.592 52.037 0.158 0.000 0.984 172 A CB -0.758 18.332 19.000 0.150 0.000 1.149 172 A HN 0.434 nan 8.150 nan 0.000 0.540 173 N N 2.088 120.879 118.700 0.150 0.000 2.456 173 N HA 0.749 5.479 4.740 -0.018 0.000 0.288 173 N C -0.670 174.927 175.510 0.145 0.000 1.059 173 N CA 0.003 53.078 53.050 0.042 0.000 0.946 173 N CB 1.120 39.596 38.487 -0.019 0.000 1.150 173 N HN 0.606 nan 8.380 nan 0.000 0.479 174 F N -1.501 118.436 119.950 -0.022 0.000 2.741 174 F HA 0.782 5.298 4.527 -0.018 0.000 0.313 174 F C -1.106 174.680 175.800 -0.023 0.000 1.153 174 F CA -1.626 56.360 58.000 -0.024 0.000 0.931 174 F CB 0.689 39.670 39.000 -0.032 0.000 1.335 174 F HN 0.361 nan 8.300 nan 0.000 0.460 175 A N 1.865 124.776 122.820 0.153 0.000 2.309 175 A HA 0.766 5.075 4.320 -0.018 0.000 0.298 175 A C -1.560 176.125 177.584 0.169 0.000 1.165 175 A CA -0.560 51.515 52.037 0.064 0.000 0.821 175 A CB 1.111 20.145 19.000 0.055 0.000 1.102 175 A HN 1.160 nan 8.150 nan 0.000 0.500 176 L N 1.426 122.689 121.223 0.065 0.000 2.528 176 L HA 0.420 4.749 4.340 -0.018 0.000 0.267 176 L C -0.006 176.883 176.870 0.032 0.000 0.961 176 L CA 0.174 55.075 54.840 0.102 0.000 0.866 176 L CB 0.721 42.879 42.059 0.166 0.000 1.248 176 L HN 0.963 nan 8.230 nan 0.000 0.404 177 E N 3.693 123.912 120.200 0.032 0.000 2.252 177 E HA -0.273 4.066 4.350 -0.018 0.000 0.218 177 E C -0.255 176.345 176.600 0.000 0.000 1.253 177 E CA 0.967 57.374 56.400 0.013 0.000 0.705 177 E CB -0.728 28.977 29.700 0.010 0.000 1.172 177 E HN 0.909 nan 8.360 nan 0.000 0.369 178 D N -1.191 119.209 120.400 0.000 0.000 3.012 178 D HA -0.219 4.410 4.640 -0.018 0.000 0.222 178 D C -0.095 176.191 176.300 -0.023 0.000 1.167 178 D CA 1.234 55.229 54.000 -0.009 0.000 0.854 178 D CB -0.059 40.736 40.800 -0.008 0.000 1.107 178 D HN 0.295 nan 8.370 nan 0.000 0.421 179 R N -0.078 120.401 120.500 -0.035 0.000 2.795 179 R HA 0.492 4.821 4.340 -0.018 0.000 0.275 179 R C -0.376 175.864 176.300 -0.101 0.000 0.981 179 R CA -0.961 55.103 56.100 -0.059 0.000 0.917 179 R CB 1.664 31.930 30.300 -0.057 0.000 1.202 179 R HN 0.017 nan 8.270 nan 0.000 0.469 180 L N 1.478 122.630 121.223 -0.119 0.000 2.319 180 L HA 0.272 4.601 4.340 -0.018 0.000 0.280 180 L C -0.391 176.318 176.870 -0.269 0.000 1.099 180 L CA 0.410 55.141 54.840 -0.182 0.000 0.828 180 L CB 0.655 42.635 42.059 -0.132 0.000 1.150 180 L HN 0.525 nan 8.230 nan 0.000 0.442 181 E N 2.310 122.210 120.200 -0.498 0.000 2.176 181 E HA 0.395 4.734 4.350 -0.018 0.000 0.267 181 E C -1.320 174.890 176.600 -0.651 0.000 0.893 181 E CA -0.267 55.753 56.400 -0.633 0.000 0.761 181 E CB 1.567 30.742 29.700 -0.875 0.000 1.133 181 E HN 0.572 nan 8.360 nan 0.000 0.409 182 S N 3.942 119.453 115.700 -0.315 0.000 2.448 182 S HA 0.325 4.784 4.470 -0.018 0.000 0.320 182 S C -0.936 173.639 174.600 -0.041 0.000 1.071 182 S CA -0.693 57.418 58.200 -0.148 0.000 1.113 182 S CB 0.173 63.322 63.200 -0.085 0.000 0.972 182 S HN 0.427 nan 8.310 nan 0.000 0.465 183 K N 5.523 125.971 120.400 0.079 0.000 2.244 183 K HA 0.568 4.877 4.320 -0.018 0.000 0.260 183 K C -1.289 175.422 176.600 0.184 0.000 0.951 183 K CA -0.677 55.715 56.287 0.175 0.000 0.826 183 K CB 0.820 33.507 32.500 0.311 0.000 1.108 183 K HN 0.570 nan 8.250 nan 0.000 0.433 184 L N 2.713 124.067 121.223 0.218 0.000 2.334 184 L HA 0.341 4.670 4.340 -0.018 0.000 0.273 184 L C -0.783 176.289 176.870 0.336 0.000 1.013 184 L CA -0.897 54.072 54.840 0.215 0.000 0.816 184 L CB 1.831 44.006 42.059 0.193 0.000 1.278 184 L HN 0.739 nan 8.230 nan 0.000 0.431 185 D N 1.877 122.401 120.400 0.207 0.000 2.460 185 D HA 0.220 4.849 4.640 -0.018 0.000 0.232 185 D C -1.217 175.076 176.300 -0.011 0.000 1.079 185 D CA -0.187 53.925 54.000 0.185 0.000 0.864 185 D CB 0.469 41.435 40.800 0.277 0.000 1.048 185 D HN 0.126 nan 8.370 nan 0.000 0.523 186 Y N 2.081 122.386 120.300 0.009 0.000 2.327 186 Y HA 0.288 4.827 4.550 -0.019 0.000 0.336 186 Y C 0.547 176.424 175.900 -0.039 0.000 1.035 186 Y CA -0.355 57.717 58.100 -0.047 0.000 1.165 186 Y CB 1.207 39.734 38.460 0.112 0.000 1.181 186 Y HN 0.146 nan 8.280 nan 0.000 0.494 187 Q N 4.180 123.948 119.800 -0.054 0.000 2.341 187 Q HA 0.376 4.705 4.340 -0.018 0.000 0.268 187 Q C -1.466 174.555 176.000 0.035 0.000 1.013 187 Q CA -1.080 54.658 55.803 -0.108 0.000 0.798 187 Q CB 2.396 31.027 28.738 -0.178 0.000 1.253 187 Q HN 0.485 nan 8.270 nan 0.000 0.457 188 L N 3.124 124.376 121.223 0.049 0.000 2.259 188 L HA 0.354 4.683 4.340 -0.018 0.000 0.288 188 L C -0.701 176.086 176.870 -0.138 0.000 1.051 188 L CA -0.023 54.845 54.840 0.047 0.000 0.824 188 L CB 0.671 42.658 42.059 -0.120 0.000 1.206 188 L HN 0.477 nan 8.230 nan 0.000 0.429 189 R N 5.991 126.452 120.500 -0.065 0.000 2.221 189 R HA 0.679 5.009 4.340 -0.018 0.000 0.327 189 R C -0.625 175.646 176.300 -0.048 0.000 1.033 189 R CA -0.272 55.786 56.100 -0.069 0.000 0.887 189 R CB 0.782 31.066 30.300 -0.025 0.000 1.057 189 R HN 0.784 nan 8.270 nan 0.000 0.455 190 I N -0.954 119.586 120.570 -0.050 0.000 2.934 190 I HA 0.665 4.824 4.170 -0.018 0.000 0.306 190 I C -0.822 175.426 176.117 0.218 0.000 1.110 190 I CA -0.890 60.437 61.300 0.045 0.000 1.019 190 I CB 2.649 40.574 38.000 -0.126 0.000 1.227 190 I HN 0.521 nan 8.210 nan 0.000 0.434 191 S N 2.340 118.258 115.700 0.363 0.000 2.575 191 S HA 0.523 4.983 4.470 -0.018 0.000 0.278 191 S C -0.666 174.109 174.600 0.291 0.000 1.139 191 S CA -0.935 57.473 58.200 0.346 0.000 0.954 191 S CB 1.837 65.158 63.200 0.202 0.000 1.054 191 S HN 0.924 nan 8.310 nan 0.000 0.483 192 R N 1.514 122.003 120.500 -0.019 0.000 2.537 192 R HA 0.096 4.425 4.340 -0.018 0.000 0.280 192 R C -0.284 175.867 176.300 -0.249 0.000 1.058 192 R CA 0.080 55.812 56.100 -0.613 0.000 1.057 192 R CB 0.320 30.098 30.300 -0.871 0.000 0.973 192 R HN 0.755 nan 8.270 nan 0.000 0.438 193 Q N 4.634 124.256 119.800 -0.297 0.000 2.553 193 Q HA 0.013 4.342 4.340 -0.018 0.000 0.221 193 Q C -0.113 175.810 176.000 -0.130 0.000 1.219 193 Q CA -0.208 55.477 55.803 -0.197 0.000 0.955 193 Q CB 0.307 28.969 28.738 -0.127 0.000 1.399 193 Q HN 0.697 nan 8.270 nan 0.000 0.551 194 Y N -0.451 119.819 120.300 -0.051 0.000 2.574 194 Y HA -0.153 4.386 4.550 -0.018 0.000 0.294 194 Y C 1.391 177.366 175.900 0.125 0.000 1.142 194 Y CA -0.013 58.036 58.100 -0.084 0.000 1.314 194 Y CB -0.447 37.819 38.460 -0.325 0.000 0.991 194 Y HN 0.514 nan 8.280 nan 0.000 0.555 195 F N 2.775 122.582 119.950 -0.237 0.000 2.039 195 F HA -0.422 4.094 4.527 -0.018 0.000 0.296 195 F C 2.758 178.566 175.800 0.014 0.000 1.119 195 F CA 3.169 61.109 58.000 -0.099 0.000 1.211 195 F CB -0.881 38.014 39.000 -0.175 0.000 0.956 195 F HN 0.232 nan 8.300 nan 0.000 0.496 196 S N -0.892 114.816 115.700 0.012 0.000 2.402 196 S HA -0.305 4.154 4.470 -0.018 0.000 0.233 196 S C 1.851 176.286 174.600 -0.276 0.000 1.030 196 S CA 1.512 59.612 58.200 -0.167 0.000 1.003 196 S CB -1.606 61.527 63.200 -0.112 0.000 0.813 196 S HN 0.611 nan 8.310 nan 0.000 0.477 197 Y N 1.733 121.930 120.300 -0.171 0.000 2.274 197 Y HA 0.005 4.544 4.550 -0.018 0.000 0.290 197 Y C 2.247 178.037 175.900 -0.184 0.000 1.145 197 Y CA 0.956 58.949 58.100 -0.177 0.000 1.203 197 Y CB -0.617 37.693 38.460 -0.251 0.000 0.984 197 Y HN 0.253 nan 8.280 nan 0.000 0.533 198 I N 0.672 121.203 120.570 -0.065 0.000 2.076 198 I HA -0.247 3.912 4.170 -0.018 0.000 0.237 198 I C -0.398 175.593 176.117 -0.211 0.000 1.059 198 I CA 1.379 62.601 61.300 -0.130 0.000 1.317 198 I CB -1.528 36.383 38.000 -0.148 0.000 1.037 198 I HN 0.103 nan 8.210 nan 0.000 0.398 199 P HA -0.044 nan 4.420 nan 0.000 0.231 199 P C 0.743 177.952 177.300 -0.152 0.000 1.168 199 P CA 1.347 64.327 63.100 -0.199 0.000 0.779 199 P CB -0.063 31.526 31.700 -0.185 0.000 0.844 200 N N -0.502 118.106 118.700 -0.154 0.000 2.336 200 N HA 0.084 4.813 4.740 -0.018 0.000 0.177 200 N C 1.719 177.181 175.510 -0.080 0.000 1.018 200 N CA 0.892 53.885 53.050 -0.095 0.000 0.878 200 N CB 0.230 38.645 38.487 -0.121 0.000 0.997 200 N HN 0.244 nan 8.380 nan 0.000 0.433 201 I N -0.318 120.162 120.570 -0.150 0.000 3.873 201 I HA 0.131 4.290 4.170 -0.018 0.000 0.284 201 I C 1.775 177.667 176.117 -0.375 0.000 1.186 201 I CA -0.011 61.152 61.300 -0.229 0.000 1.362 201 I CB 0.420 38.411 38.000 -0.014 0.000 1.432 201 I HN -0.160 nan 8.210 nan 0.000 0.454 202 I N 0.978 121.408 120.570 -0.233 0.000 2.058 202 I HA -0.302 3.857 4.170 -0.018 0.000 0.235 202 I C 2.364 178.252 176.117 -0.382 0.000 1.053 202 I CA 1.833 62.994 61.300 -0.232 0.000 1.313 202 I CB -0.495 37.447 38.000 -0.097 0.000 1.039 202 I HN 0.127 nan 8.210 nan 0.000 0.396 203 L N 0.228 121.190 121.223 -0.436 0.000 2.012 203 L HA -0.153 4.176 4.340 -0.018 0.000 0.210 203 L C -0.221 176.063 176.870 -0.977 0.000 1.073 203 L CA 1.626 56.015 54.840 -0.752 0.000 0.748 203 L CB -2.240 39.388 42.059 -0.718 0.000 0.891 203 L HN 0.195 nan 8.230 nan 0.000 0.431 204 P HA -0.233 nan 4.420 nan 0.000 0.215 204 P C 1.873 178.875 177.300 -0.498 0.000 1.157 204 P CA 1.667 64.521 63.100 -0.411 0.000 0.874 204 P CB -0.032 31.473 31.700 -0.325 0.000 0.790 205 M N -1.418 117.742 119.600 -0.733 0.000 2.149 205 M HA -0.153 4.316 4.480 -0.018 0.000 0.261 205 M C 1.836 177.856 176.300 -0.466 0.000 1.064 205 M CA 1.786 56.746 55.300 -0.566 0.000 1.102 205 M CB -0.513 31.781 32.600 -0.511 0.000 1.369 205 M HN -0.131 nan 8.290 nan 0.000 0.408 206 L N -1.080 119.782 121.223 -0.602 0.000 2.072 206 L HA -0.162 4.167 4.340 -0.018 0.000 0.205 206 L C 2.240 178.488 176.870 -1.038 0.000 1.079 206 L CA 0.762 55.058 54.840 -0.907 0.000 0.752 206 L CB -0.721 40.881 42.059 -0.762 0.000 0.906 206 L HN 0.204 nan 8.230 nan 0.000 0.436 207 F N 0.895 120.512 119.950 -0.555 0.000 2.095 207 F HA -0.241 4.276 4.527 -0.018 0.000 0.298 207 F C 2.500 178.128 175.800 -0.287 0.000 1.104 207 F CA 1.481 59.298 58.000 -0.305 0.000 1.232 207 F CB -1.127 37.788 39.000 -0.141 0.000 0.987 207 F HN 0.082 nan 8.300 nan 0.000 0.475 208 I N -1.791 118.746 120.570 -0.055 0.000 2.361 208 I HA -0.192 3.967 4.170 -0.018 0.000 0.251 208 I C 2.280 178.303 176.117 -0.157 0.000 1.133 208 I CA 1.356 62.635 61.300 -0.035 0.000 1.413 208 I CB -0.888 37.157 38.000 0.075 0.000 1.073 208 I HN 0.129 nan 8.210 nan 0.000 0.424 209 L N 0.357 121.321 121.223 -0.432 0.000 2.072 209 L HA -0.043 4.286 4.340 -0.018 0.000 0.205 209 L C 2.209 178.492 176.870 -0.978 0.000 1.079 209 L CA 1.792 56.152 54.840 -0.800 0.000 0.752 209 L CB -0.666 40.725 42.059 -1.113 0.000 0.906 209 L HN 0.105 nan 8.230 nan 0.000 0.436 210 F N -0.034 119.472 119.950 -0.740 0.000 2.186 210 F HA -0.126 4.390 4.527 -0.018 0.000 0.299 210 F C 2.421 178.059 175.800 -0.269 0.000 1.090 210 F CA 0.962 58.626 58.000 -0.561 0.000 1.307 210 F CB -1.106 37.748 39.000 -0.243 0.000 1.019 210 F HN 0.052 nan 8.300 nan 0.000 0.489 211 I N 0.001 120.553 120.570 -0.031 0.000 2.208 211 I HA -0.347 3.812 4.170 -0.018 0.000 0.245 211 I C 2.659 178.754 176.117 -0.036 0.000 1.097 211 I CA 1.701 62.991 61.300 -0.017 0.000 1.363 211 I CB -0.562 37.428 38.000 -0.017 0.000 1.051 211 I HN 0.201 nan 8.210 nan 0.000 0.413 212 S N 0.333 115.962 115.700 -0.117 0.000 2.383 212 S HA -0.214 4.245 4.470 -0.018 0.000 0.229 212 S C 1.675 176.217 174.600 -0.097 0.000 1.030 212 S CA 0.872 59.008 58.200 -0.107 0.000 1.002 212 S CB -0.610 62.494 63.200 -0.161 0.000 0.829 212 S HN 0.488 nan 8.310 nan 0.000 0.467 213 W N 2.932 124.128 121.300 -0.172 0.000 2.825 213 W HA 0.159 4.808 4.660 -0.018 0.000 0.243 213 W C 2.662 179.169 176.519 -0.021 0.000 1.293 213 W CA 0.733 57.951 57.345 -0.211 0.000 1.403 213 W CB -1.812 27.795 29.460 0.245 0.000 1.134 213 W HN 0.653 nan 8.180 nan 0.000 0.666 214 T N -2.345 112.332 114.554 0.206 0.000 2.962 214 T HA 0.007 4.346 4.350 -0.018 0.000 0.270 214 T C 1.936 176.748 174.700 0.188 0.000 1.088 214 T CA 1.238 63.495 62.100 0.261 0.000 1.127 214 T CB -0.312 68.620 68.868 0.108 0.000 0.883 214 T HN 0.007 nan 8.240 nan 0.000 0.493 215 A N 0.592 123.355 122.820 -0.095 0.000 2.178 215 A HA 0.189 4.498 4.320 -0.018 0.000 0.218 215 A C 1.561 179.033 177.584 -0.187 0.000 1.157 215 A CA 0.634 52.563 52.037 -0.181 0.000 0.689 215 A CB -1.039 17.781 19.000 -0.301 0.000 0.787 215 A HN 0.565 nan 8.150 nan 0.000 0.465 216 F N -2.398 117.556 119.950 0.007 0.000 2.780 216 F HA 0.060 4.576 4.527 -0.018 0.000 0.299 216 F C 1.181 176.716 175.800 -0.443 0.000 1.146 216 F CA -0.312 57.497 58.000 -0.318 0.000 1.428 216 F CB -0.163 38.464 39.000 -0.622 0.000 1.115 216 F HN 0.446 nan 8.300 nan 0.000 0.583 217 W N 0.087 121.454 121.300 0.113 0.000 2.357 217 W HA 0.405 5.054 4.660 -0.018 0.000 0.386 217 W C 0.280 176.826 176.519 0.045 0.000 0.889 217 W CA -0.191 57.200 57.345 0.075 0.000 2.425 217 W CB 0.452 29.951 29.460 0.065 0.000 1.244 217 W HN -0.202 nan 8.180 nan 0.000 0.646 218 S N -0.135 115.667 115.700 0.170 0.000 2.548 218 S HA 0.367 4.826 4.470 -0.018 0.000 0.276 218 S C 0.724 175.377 174.600 0.087 0.000 1.129 218 S CA -0.213 58.056 58.200 0.115 0.000 0.931 218 S CB 1.432 64.686 63.200 0.090 0.000 1.068 218 S HN 0.073 nan 8.310 nan 0.000 0.480 219 T N 0.527 115.132 114.554 0.084 0.000 3.060 219 T HA 0.204 4.543 4.350 -0.018 0.000 0.249 219 T C 0.846 175.614 174.700 0.113 0.000 1.079 219 T CA 0.057 62.209 62.100 0.086 0.000 1.013 219 T CB 0.029 68.937 68.868 0.066 0.000 0.975 219 T HN 0.506 nan 8.240 nan 0.000 0.518 220 S N 1.283 117.044 115.700 0.102 0.000 2.405 220 S HA 0.201 4.660 4.470 -0.018 0.000 0.291 220 S C 0.794 175.474 174.600 0.135 0.000 1.137 220 S CA -0.840 57.424 58.200 0.107 0.000 1.061 220 S CB -0.134 63.103 63.200 0.062 0.000 1.001 220 S HN 0.373 nan 8.310 nan 0.000 0.507 221 Y N 5.469 125.790 120.300 0.036 0.000 2.128 221 Y HA -0.168 4.371 4.550 -0.018 0.000 0.284 221 Y C 2.181 178.044 175.900 -0.062 0.000 1.154 221 Y CA 2.465 60.549 58.100 -0.027 0.000 1.149 221 Y CB -0.290 38.079 38.460 -0.151 0.000 0.976 221 Y HN 0.807 nan 8.280 nan 0.000 0.505 222 E N 0.313 120.448 120.200 -0.107 0.000 2.118 222 E HA -0.225 4.114 4.350 -0.018 0.000 0.195 222 E C 2.318 178.831 176.600 -0.146 0.000 0.992 222 E CA 1.389 57.679 56.400 -0.183 0.000 0.804 222 E CB -1.140 28.515 29.700 -0.073 0.000 0.741 222 E HN 0.537 nan 8.360 nan 0.000 0.458 223 A N 1.679 124.456 122.820 -0.073 0.000 1.929 223 A HA -0.127 4.182 4.320 -0.018 0.000 0.216 223 A C 1.976 179.517 177.584 -0.073 0.000 1.176 223 A CA 1.283 53.288 52.037 -0.054 0.000 0.628 223 A CB -0.393 18.599 19.000 -0.014 0.000 0.816 223 A HN 0.138 nan 8.150 nan 0.000 0.444 224 N N 0.326 118.979 118.700 -0.079 0.000 2.084 224 N HA -0.120 4.609 4.740 -0.018 0.000 0.190 224 N C 1.661 177.089 175.510 -0.136 0.000 1.030 224 N CA 1.515 54.515 53.050 -0.084 0.000 0.849 224 N CB -0.780 37.694 38.487 -0.022 0.000 1.012 224 N HN 0.190 nan 8.380 nan 0.000 0.423 225 V N 1.186 120.943 119.914 -0.261 0.000 2.324 225 V HA -0.264 3.845 4.120 -0.018 0.000 0.250 225 V C 2.124 178.125 176.094 -0.154 0.000 1.060 225 V CA 1.965 64.096 62.300 -0.281 0.000 1.042 225 V CB -0.894 30.619 31.823 -0.516 0.000 0.650 225 V HN 0.402 nan 8.190 nan 0.000 0.450 226 T N 0.042 114.516 114.554 -0.135 0.000 2.674 226 T HA -0.175 4.164 4.350 -0.018 0.000 0.265 226 T C 1.866 176.535 174.700 -0.052 0.000 1.039 226 T CA 1.725 63.776 62.100 -0.082 0.000 1.150 226 T CB -0.329 68.496 68.868 -0.071 0.000 0.864 226 T HN 0.278 nan 8.240 nan 0.000 0.427 227 L N 0.680 121.873 121.223 -0.050 0.000 1.971 227 L HA -0.159 4.171 4.340 -0.018 0.000 0.215 227 L C 2.688 179.558 176.870 0.001 0.000 1.072 227 L CA 1.348 56.171 54.840 -0.029 0.000 0.758 227 L CB -0.618 41.416 42.059 -0.042 0.000 0.889 227 L HN 0.162 nan 8.230 nan 0.000 0.433 228 V N -1.359 118.555 119.914 0.000 0.000 2.307 228 V HA -0.228 3.881 4.120 -0.018 0.000 0.245 228 V C 2.310 178.461 176.094 0.095 0.000 1.045 228 V CA 1.415 63.765 62.300 0.084 0.000 1.024 228 V CB -0.326 31.534 31.823 0.061 0.000 0.651 228 V HN 0.199 nan 8.190 nan 0.000 0.449 229 V N -0.002 119.924 119.914 0.019 0.000 2.261 229 V HA -0.248 3.861 4.120 -0.018 0.000 0.246 229 V C 2.634 178.713 176.094 -0.025 0.000 1.047 229 V CA 2.369 64.667 62.300 -0.004 0.000 1.015 229 V CB -0.719 31.090 31.823 -0.024 0.000 0.642 229 V HN 0.542 nan 8.190 nan 0.000 0.446 230 S N 0.551 116.238 115.700 -0.020 0.000 2.369 230 S HA -0.285 4.174 4.470 -0.018 0.000 0.225 230 S C 2.211 176.797 174.600 -0.024 0.000 1.043 230 S CA 2.428 60.615 58.200 -0.023 0.000 1.074 230 S CB -0.734 62.456 63.200 -0.016 0.000 0.962 230 S HN 0.885 nan 8.310 nan 0.000 0.433 231 T N 1.282 115.843 114.554 0.012 0.000 2.759 231 T HA -0.108 4.231 4.350 -0.018 0.000 0.269 231 T C 1.765 176.377 174.700 -0.148 0.000 1.042 231 T CA 1.387 63.513 62.100 0.043 0.000 1.140 231 T CB -0.686 68.287 68.868 0.175 0.000 0.864 231 T HN 0.216 nan 8.240 nan 0.000 0.455 232 L N 0.818 121.827 121.223 -0.356 0.000 2.042 232 L HA 0.121 4.450 4.340 -0.018 0.000 0.210 232 L C 2.358 179.048 176.870 -0.300 0.000 1.076 232 L CA 1.364 55.770 54.840 -0.723 0.000 0.749 232 L CB -0.738 41.057 42.059 -0.439 0.000 0.893 232 L HN 0.315 nan 8.230 nan 0.000 0.432 233 I N -0.427 120.058 120.570 -0.142 0.000 2.226 233 I HA -0.287 3.872 4.170 -0.018 0.000 0.245 233 I C 2.554 178.624 176.117 -0.077 0.000 1.100 233 I CA 1.289 62.543 61.300 -0.076 0.000 1.374 233 I CB -0.493 37.476 38.000 -0.051 0.000 1.057 233 I HN 0.372 nan 8.210 nan 0.000 0.413 234 A N -0.396 122.387 122.820 -0.061 0.000 1.972 234 A HA -0.305 4.004 4.320 -0.018 0.000 0.219 234 A C 2.141 179.752 177.584 0.045 0.000 1.169 234 A CA 2.036 54.056 52.037 -0.028 0.000 0.635 234 A CB -0.940 18.092 19.000 0.053 0.000 0.810 234 A HN 0.552 nan 8.150 nan 0.000 0.446 235 H N -0.272 118.743 119.070 -0.091 0.000 2.357 235 H HA 0.004 4.549 4.556 -0.018 0.000 0.301 235 H C 1.693 176.971 175.328 -0.083 0.000 1.082 235 H CA 1.874 57.863 56.048 -0.098 0.000 1.342 235 H CB -0.229 29.290 29.762 -0.404 0.000 1.389 235 H HN 0.421 nan 8.280 nan 0.000 0.511 236 I N 0.326 120.832 120.570 -0.107 0.000 2.208 236 I HA -0.287 3.873 4.170 -0.018 0.000 0.245 236 I C 2.717 178.790 176.117 -0.073 0.000 1.097 236 I CA 1.111 62.403 61.300 -0.014 0.000 1.363 236 I CB -0.473 37.568 38.000 0.068 0.000 1.051 236 I HN 0.441 nan 8.210 nan 0.000 0.413 237 A N 0.657 123.396 122.820 -0.134 0.000 1.883 237 A HA -0.224 4.085 4.320 -0.018 0.000 0.217 237 A C 2.114 179.544 177.584 -0.257 0.000 1.186 237 A CA 1.725 53.628 52.037 -0.223 0.000 0.624 237 A CB -1.026 17.773 19.000 -0.336 0.000 0.822 237 A HN 0.326 nan 8.150 nan 0.000 0.444 238 F N 0.362 120.215 119.950 -0.161 0.000 2.102 238 F HA -0.157 4.359 4.527 -0.018 0.000 0.298 238 F C 2.333 178.032 175.800 -0.168 0.000 1.105 238 F CA 1.519 59.420 58.000 -0.165 0.000 1.239 238 F CB -0.711 38.172 39.000 -0.194 0.000 0.991 238 F HN 0.328 nan 8.300 nan 0.000 0.474 239 N N 1.237 119.884 118.700 -0.089 0.000 2.036 239 N HA -0.226 4.503 4.740 -0.018 0.000 0.195 239 N C 1.831 177.350 175.510 0.015 0.000 1.037 239 N CA 1.928 54.954 53.050 -0.040 0.000 0.855 239 N CB -0.580 37.915 38.487 0.013 0.000 1.033 239 N HN 0.314 nan 8.380 nan 0.000 0.423 240 I N -0.020 120.547 120.570 -0.004 0.000 2.163 240 I HA -0.276 3.883 4.170 -0.018 0.000 0.243 240 I C 2.259 178.368 176.117 -0.014 0.000 1.085 240 I CA 0.800 62.093 61.300 -0.012 0.000 1.347 240 I CB -0.359 37.625 38.000 -0.027 0.000 1.044 240 I HN 0.211 nan 8.210 nan 0.000 0.408 241 L N 0.519 121.730 121.223 -0.021 0.000 2.012 241 L HA -0.187 4.142 4.340 -0.018 0.000 0.210 241 L C 2.412 179.308 176.870 0.043 0.000 1.073 241 L CA 1.837 56.677 54.840 -0.001 0.000 0.748 241 L CB -0.560 41.495 42.059 -0.007 0.000 0.891 241 L HN -0.017 nan 8.230 nan 0.000 0.431 242 V N 0.816 120.775 119.914 0.075 0.000 2.261 242 V HA -0.315 3.794 4.120 -0.018 0.000 0.246 242 V C 2.635 178.740 176.094 0.020 0.000 1.047 242 V CA 2.080 64.439 62.300 0.097 0.000 1.015 242 V CB -0.978 30.918 31.823 0.122 0.000 0.642 242 V HN 0.763 nan 8.190 nan 0.000 0.446 243 E N 1.091 121.285 120.200 -0.008 0.000 2.265 243 E HA -0.238 4.101 4.350 -0.018 0.000 0.196 243 E C 1.956 178.514 176.600 -0.070 0.000 0.996 243 E CA 1.735 58.101 56.400 -0.056 0.000 0.832 243 E CB -0.562 29.115 29.700 -0.037 0.000 0.756 243 E HN 0.737 nan 8.360 nan 0.000 0.491 244 T N -1.046 113.485 114.554 -0.038 0.000 2.904 244 T HA -0.044 4.295 4.350 -0.018 0.000 0.267 244 T C 1.688 176.366 174.700 -0.037 0.000 1.059 244 T CA 0.905 62.983 62.100 -0.036 0.000 1.137 244 T CB -0.238 68.619 68.868 -0.020 0.000 0.879 244 T HN 0.045 nan 8.240 nan 0.000 0.467 245 N N 0.831 119.518 118.700 -0.022 0.000 2.515 245 N HA 0.245 4.974 4.740 -0.018 0.000 0.185 245 N C 0.024 175.476 175.510 -0.096 0.000 1.109 245 N CA 0.255 53.306 53.050 0.001 0.000 0.903 245 N CB -0.027 38.516 38.487 0.094 0.000 0.969 245 N HN 0.500 nan 8.380 nan 0.000 0.450 246 L N 0.948 122.038 121.223 -0.222 0.000 2.341 246 L HA 0.498 4.827 4.340 -0.018 0.000 0.267 246 L C -2.302 174.327 176.870 -0.401 0.000 1.009 246 L CA -1.902 52.663 54.840 -0.458 0.000 0.819 246 L CB 2.532 44.224 42.059 -0.612 0.000 1.323 246 L HN -0.164 nan 8.230 nan 0.000 0.425 247 P HA 0.189 nan 4.420 nan 0.000 0.278 247 P C -1.399 175.708 177.300 -0.323 0.000 1.258 247 P CA -0.723 62.180 63.100 -0.329 0.000 0.811 247 P CB 0.721 32.270 31.700 -0.251 0.000 1.063 248 K N 0.804 121.081 120.400 -0.205 0.000 2.315 248 K HA 0.223 4.533 4.320 -0.018 0.000 0.291 248 K C 0.407 176.879 176.600 -0.213 0.000 1.074 248 K CA -0.002 56.171 56.287 -0.190 0.000 0.936 248 K CB -0.315 32.109 32.500 -0.126 0.000 1.049 248 K HN 0.491 nan 8.250 nan 0.000 0.471 249 T N -0.016 114.346 114.554 -0.321 0.000 2.882 249 T HA 0.264 4.604 4.350 -0.018 0.000 0.287 249 T C -1.266 173.192 174.700 -0.404 0.000 0.992 249 T CA -1.706 60.092 62.100 -0.504 0.000 1.076 249 T CB 1.322 69.578 68.868 -1.019 0.000 0.961 249 T HN 0.342 nan 8.240 nan 0.000 0.490 250 P HA 0.124 nan 4.420 nan 0.000 0.245 250 P C -0.441 176.857 177.300 -0.005 0.000 1.212 250 P CA 0.149 63.197 63.100 -0.086 0.000 0.774 250 P CB -0.346 31.368 31.700 0.023 0.000 0.999 251 Y N -2.654 117.673 120.300 0.046 0.000 2.587 251 Y HA 0.740 5.279 4.550 -0.018 0.000 0.337 251 Y C 0.120 176.075 175.900 0.092 0.000 1.065 251 Y CA -2.402 55.735 58.100 0.062 0.000 1.126 251 Y CB 0.386 38.890 38.460 0.074 0.000 1.279 251 Y HN -0.374 nan 8.280 nan 0.000 0.489 252 M N 2.940 122.747 119.600 0.345 0.000 2.185 252 M HA 0.325 4.794 4.480 -0.018 0.000 0.357 252 M C -0.037 176.592 176.300 0.549 0.000 1.260 252 M CA 0.005 55.500 55.300 0.326 0.000 1.124 252 M CB 0.917 33.701 32.600 0.308 0.000 1.600 252 M HN 0.938 nan 8.290 nan 0.000 0.467 253 T N 1.817 116.597 114.554 0.376 0.000 2.927 253 T HA 0.260 4.599 4.350 -0.018 0.000 0.281 253 T C 0.828 175.540 174.700 0.020 0.000 0.998 253 T CA -0.445 61.880 62.100 0.375 0.000 1.019 253 T CB 0.513 69.556 68.868 0.291 0.000 1.061 253 T HN 0.721 nan 8.240 nan 0.000 0.518 254 Y N 1.541 121.606 120.300 -0.391 0.000 2.097 254 Y HA -0.154 4.385 4.550 -0.018 0.000 0.282 254 Y C 2.720 178.449 175.900 -0.285 0.000 1.152 254 Y CA 2.320 59.890 58.100 -0.884 0.000 1.136 254 Y CB -0.833 37.341 38.460 -0.476 0.000 0.975 254 Y HN 0.776 nan 8.280 nan 0.000 0.498 255 T N -0.057 114.403 114.554 -0.157 0.000 2.684 255 T HA -0.190 4.149 4.350 -0.018 0.000 0.267 255 T C 1.944 176.613 174.700 -0.051 0.000 1.036 255 T CA 1.408 63.444 62.100 -0.108 0.000 1.148 255 T CB -1.159 67.791 68.868 0.137 0.000 0.863 255 T HN 0.652 nan 8.240 nan 0.000 0.436 256 G N 1.336 110.145 108.800 0.015 0.000 2.476 256 G HA2 -0.150 3.799 3.960 -0.018 0.000 0.218 256 G HA3 -0.150 3.799 3.960 -0.018 0.000 0.218 256 G C 1.841 176.820 174.900 0.131 0.000 1.164 256 G CA 1.138 46.284 45.100 0.076 0.000 0.768 256 G HN 0.603 nan 8.290 nan 0.000 0.560 257 A N 1.044 123.901 122.820 0.061 0.000 1.865 257 A HA -0.042 4.267 4.320 -0.018 0.000 0.217 257 A C 2.383 180.059 177.584 0.154 0.000 1.191 257 A CA 1.756 53.879 52.037 0.144 0.000 0.623 257 A CB -0.383 18.667 19.000 0.084 0.000 0.826 257 A HN 0.283 nan 8.150 nan 0.000 0.444 258 I N 0.586 121.127 120.570 -0.048 0.000 2.091 258 I HA -0.276 3.883 4.170 -0.018 0.000 0.239 258 I C 2.540 178.742 176.117 0.141 0.000 1.061 258 I CA 1.440 62.721 61.300 -0.031 0.000 1.317 258 I CB -1.483 36.386 38.000 -0.218 0.000 1.031 258 I HN 0.316 nan 8.210 nan 0.000 0.401 259 I N 0.230 120.909 120.570 0.181 0.000 2.151 259 I HA -0.358 3.802 4.170 -0.018 0.000 0.243 259 I C 2.720 179.143 176.117 0.510 0.000 1.080 259 I CA 1.897 63.399 61.300 0.338 0.000 1.339 259 I CB -0.827 37.327 38.000 0.257 0.000 1.039 259 I HN 0.142 nan 8.210 nan 0.000 0.409 260 F N 1.322 121.485 119.950 0.356 0.000 2.102 260 F HA -0.263 4.253 4.527 -0.018 0.000 0.298 260 F C 2.785 178.828 175.800 0.406 0.000 1.105 260 F CA 1.709 59.950 58.000 0.401 0.000 1.239 260 F CB -0.167 38.969 39.000 0.227 0.000 0.991 260 F HN -0.108 nan 8.300 nan 0.000 0.474 261 M N 0.339 120.069 119.600 0.216 0.000 2.082 261 M HA -0.255 4.214 4.480 -0.018 0.000 0.258 261 M C 2.154 178.648 176.300 0.324 0.000 1.069 261 M CA 2.076 57.511 55.300 0.224 0.000 1.102 261 M CB -0.528 32.260 32.600 0.314 0.000 1.336 261 M HN 0.314 nan 8.290 nan 0.000 0.404 262 I N -0.408 120.311 120.570 0.249 0.000 2.248 262 I HA -0.353 3.806 4.170 -0.018 0.000 0.248 262 I C 2.021 178.228 176.117 0.150 0.000 1.107 262 I CA 1.589 62.961 61.300 0.120 0.000 1.373 262 I CB -0.606 37.313 38.000 -0.134 0.000 1.055 262 I HN 0.302 nan 8.210 nan 0.000 0.418 263 Y N 0.680 121.013 120.300 0.056 0.000 2.128 263 Y HA -0.263 4.276 4.550 -0.018 0.000 0.284 263 Y C 2.394 178.398 175.900 0.173 0.000 1.154 263 Y CA 1.584 59.742 58.100 0.097 0.000 1.149 263 Y CB -0.565 37.859 38.460 -0.060 0.000 0.976 263 Y HN 0.074 nan 8.280 nan 0.000 0.505 264 L N -1.788 119.552 121.223 0.195 0.000 2.043 264 L HA -0.270 4.059 4.340 -0.018 0.000 0.212 264 L C 2.165 179.191 176.870 0.260 0.000 1.075 264 L CA 1.464 56.402 54.840 0.164 0.000 0.752 264 L CB -0.843 41.223 42.059 0.013 0.000 0.891 264 L HN 0.152 nan 8.230 nan 0.000 0.432 265 F N -1.350 118.733 119.950 0.222 0.000 2.161 265 F HA -0.260 4.256 4.527 -0.018 0.000 0.300 265 F C 2.355 178.353 175.800 0.329 0.000 1.089 265 F CA 1.447 59.623 58.000 0.293 0.000 1.282 265 F CB -0.502 38.667 39.000 0.282 0.000 1.010 265 F HN -0.059 nan 8.300 nan 0.000 0.485 266 Y N -1.755 118.794 120.300 0.415 0.000 2.200 266 Y HA -0.224 4.315 4.550 -0.018 0.000 0.290 266 Y C 2.271 178.342 175.900 0.285 0.000 1.137 266 Y CA 1.324 59.592 58.100 0.280 0.000 1.163 266 Y CB -0.869 37.672 38.460 0.135 0.000 0.988 266 Y HN 0.026 nan 8.280 nan 0.000 0.518 267 F N -0.138 120.014 119.950 0.336 0.000 2.075 267 F HA -0.236 4.280 4.527 -0.018 0.000 0.297 267 F C 2.223 178.150 175.800 0.213 0.000 1.113 267 F CA 1.491 59.629 58.000 0.230 0.000 1.218 267 F CB -0.726 38.374 39.000 0.168 0.000 0.984 267 F HN -0.211 nan 8.300 nan 0.000 0.472 268 V N 0.455 120.531 119.914 0.270 0.000 2.332 268 V HA -0.324 3.785 4.120 -0.018 0.000 0.248 268 V C 2.709 179.010 176.094 0.345 0.000 1.055 268 V CA 1.779 64.209 62.300 0.216 0.000 1.038 268 V CB -1.694 30.203 31.823 0.123 0.000 0.651 268 V HN 0.481 nan 8.190 nan 0.000 0.450 269 A N -0.277 122.825 122.820 0.470 0.000 1.908 269 A HA -0.172 4.137 4.320 -0.018 0.000 0.218 269 A C 2.426 180.087 177.584 0.127 0.000 1.181 269 A CA 2.126 54.333 52.037 0.284 0.000 0.627 269 A CB -0.720 18.384 19.000 0.173 0.000 0.818 269 A HN 0.330 nan 8.150 nan 0.000 0.445 270 V N 0.754 120.713 119.914 0.075 0.000 2.295 270 V HA -0.264 3.845 4.120 -0.018 0.000 0.246 270 V C 2.475 178.554 176.094 -0.025 0.000 1.049 270 V CA 1.875 64.175 62.300 -0.001 0.000 1.024 270 V CB -0.639 31.147 31.823 -0.061 0.000 0.648 270 V HN 0.533 nan 8.190 nan 0.000 0.447 271 I N -0.053 120.447 120.570 -0.117 0.000 2.118 271 I HA -0.236 3.923 4.170 -0.018 0.000 0.241 271 I C 2.623 178.758 176.117 0.030 0.000 1.070 271 I CA 1.807 63.054 61.300 -0.088 0.000 1.327 271 I CB -1.458 36.473 38.000 -0.116 0.000 1.034 271 I HN 0.435 nan 8.210 nan 0.000 0.405 272 E N 1.526 121.790 120.200 0.107 0.000 2.049 272 E HA -0.201 4.138 4.350 -0.018 0.000 0.198 272 E C 2.381 179.061 176.600 0.134 0.000 1.007 272 E CA 1.684 58.171 56.400 0.145 0.000 0.809 272 E CB -0.276 29.579 29.700 0.258 0.000 0.749 272 E HN 0.265 nan 8.360 nan 0.000 0.450 273 V N 0.953 120.952 119.914 0.142 0.000 2.324 273 V HA -0.296 3.813 4.120 -0.018 0.000 0.250 273 V C 2.521 178.764 176.094 0.247 0.000 1.060 273 V CA 2.310 64.720 62.300 0.182 0.000 1.042 273 V CB -0.806 31.099 31.823 0.137 0.000 0.650 273 V HN 0.358 nan 8.190 nan 0.000 0.450 274 T N -0.552 114.117 114.554 0.191 0.000 2.737 274 T HA -0.149 4.190 4.350 -0.018 0.000 0.265 274 T C 1.923 176.661 174.700 0.063 0.000 1.038 274 T CA 1.599 63.769 62.100 0.117 0.000 1.144 274 T CB -0.241 68.678 68.868 0.085 0.000 0.866 274 T HN 0.275 nan 8.240 nan 0.000 0.434 275 V N 1.790 121.738 119.914 0.056 0.000 2.255 275 V HA -0.256 3.853 4.120 -0.018 0.000 0.247 275 V C 2.737 178.878 176.094 0.079 0.000 1.051 275 V CA 2.037 64.367 62.300 0.051 0.000 1.018 275 V CB -0.764 31.074 31.823 0.026 0.000 0.641 275 V HN 0.519 nan 8.190 nan 0.000 0.445 276 Q N -0.277 119.567 119.800 0.074 0.000 2.045 276 Q HA -0.346 3.983 4.340 -0.018 0.000 0.206 276 Q C 2.279 178.301 176.000 0.036 0.000 0.991 276 Q CA 2.769 58.608 55.803 0.061 0.000 0.851 276 Q CB -0.345 28.445 28.738 0.086 0.000 0.911 276 Q HN 0.863 nan 8.270 nan 0.000 0.418 277 H N -0.837 118.183 119.070 -0.085 0.000 2.321 277 H HA -0.195 4.350 4.556 -0.018 0.000 0.300 277 H C 1.857 177.091 175.328 -0.156 0.000 1.087 277 H CA 2.182 58.100 56.048 -0.218 0.000 1.319 277 H CB -0.671 28.660 29.762 -0.718 0.000 1.379 277 H HN 0.436 nan 8.280 nan 0.000 0.501 278 Y N 0.608 120.756 120.300 -0.253 0.000 2.081 278 Y HA -0.285 4.254 4.550 -0.018 0.000 0.280 278 Y C 2.338 178.111 175.900 -0.212 0.000 1.163 278 Y CA 2.128 60.091 58.100 -0.228 0.000 1.135 278 Y CB -0.396 38.005 38.460 -0.098 0.000 0.970 278 Y HN 0.230 nan 8.280 nan 0.000 0.498 279 L N 0.179 121.402 121.223 0.000 0.000 2.012 279 L HA -0.280 4.049 4.340 -0.018 0.000 0.210 279 L C 2.569 179.351 176.870 -0.146 0.000 1.073 279 L CA 2.059 56.870 54.840 -0.048 0.000 0.748 279 L CB -0.675 41.392 42.059 0.013 0.000 0.891 279 L HN 0.186 nan 8.230 nan 0.000 0.431 280 K N 0.141 120.441 120.400 -0.166 0.000 2.032 280 K HA -0.187 4.122 4.320 -0.018 0.000 0.209 280 K C 1.988 178.449 176.600 -0.232 0.000 1.048 280 K CA 1.689 57.874 56.287 -0.170 0.000 0.927 280 K CB -0.146 32.267 32.500 -0.145 0.000 0.712 280 K HN 0.037 nan 8.250 nan 0.000 0.441 281 V N 1.461 121.145 119.914 -0.383 0.000 2.343 281 V HA -0.193 3.916 4.120 -0.018 0.000 0.247 281 V C 1.929 177.846 176.094 -0.296 0.000 1.051 281 V CA 1.925 64.003 62.300 -0.370 0.000 1.036 281 V CB -0.406 31.105 31.823 -0.519 0.000 0.654 281 V HN 0.426 nan 8.190 nan 0.000 0.451 282 E N -0.189 119.804 120.200 -0.345 0.000 2.485 282 E HA -0.006 4.333 4.350 -0.018 0.000 0.194 282 E C 0.594 177.097 176.600 -0.162 0.000 1.098 282 E CA 0.323 56.555 56.400 -0.280 0.000 0.878 282 E CB -0.085 29.408 29.700 -0.346 0.000 0.939 282 E HN 0.588 nan 8.360 nan 0.000 0.503 283 S N 0.726 116.341 115.700 -0.142 0.000 3.581 283 S HA -0.226 4.233 4.470 -0.018 0.000 0.354 283 S C 0.061 174.619 174.600 -0.071 0.000 1.059 283 S CA 1.109 59.252 58.200 -0.094 0.000 1.060 283 S CB -1.357 61.797 63.200 -0.076 0.000 0.908 283 S HN 0.622 nan 8.310 nan 0.000 0.475 284 Q N -2.237 117.520 119.800 -0.072 0.000 3.075 284 Q HA 0.383 4.712 4.340 -0.018 0.000 0.318 284 Q C -2.858 173.117 176.000 -0.040 0.000 0.907 284 Q CA -1.858 53.917 55.803 -0.047 0.000 0.882 284 Q CB 0.857 29.574 28.738 -0.034 0.000 1.386 284 Q HN 0.175 nan 8.270 nan 0.000 0.408 285 P HA -0.031 nan 4.420 nan 0.000 0.234 285 P C 1.008 178.294 177.300 -0.022 0.000 1.167 285 P CA 1.074 64.155 63.100 -0.031 0.000 0.763 285 P CB 0.325 32.008 31.700 -0.028 0.000 0.835 286 A N 0.076 122.884 122.820 -0.021 0.000 1.930 286 A HA -0.102 4.207 4.320 -0.018 0.000 0.215 286 A C 2.243 179.815 177.584 -0.020 0.000 1.176 286 A CA 0.854 52.880 52.037 -0.019 0.000 0.632 286 A CB -0.569 18.421 19.000 -0.017 0.000 0.819 286 A HN 0.011 nan 8.150 nan 0.000 0.445 287 R N -0.258 120.232 120.500 -0.018 0.000 2.066 287 R HA -0.053 4.276 4.340 -0.018 0.000 0.232 287 R C 2.517 178.807 176.300 -0.017 0.000 1.131 287 R CA 1.269 57.360 56.100 -0.015 0.000 0.955 287 R CB -0.766 29.529 30.300 -0.007 0.000 0.851 287 R HN 0.484 nan 8.270 nan 0.000 0.432 288 A N 1.742 124.554 122.820 -0.013 0.000 1.892 288 A HA -0.180 4.129 4.320 -0.018 0.000 0.218 288 A C 2.466 180.037 177.584 -0.020 0.000 1.188 288 A CA 2.090 54.121 52.037 -0.010 0.000 0.631 288 A CB -0.741 18.254 19.000 -0.010 0.000 0.822 288 A HN 0.400 nan 8.150 nan 0.000 0.447 289 A N 0.144 122.949 122.820 -0.025 0.000 1.908 289 A HA -0.125 4.184 4.320 -0.018 0.000 0.218 289 A C 2.510 180.063 177.584 -0.053 0.000 1.181 289 A CA 2.585 54.601 52.037 -0.035 0.000 0.627 289 A CB -0.979 18.006 19.000 -0.026 0.000 0.818 289 A HN 1.003 nan 8.150 nan 0.000 0.445 290 S N -0.179 115.494 115.700 -0.046 0.000 2.387 290 S HA -0.039 4.420 4.470 -0.018 0.000 0.226 290 S C 1.848 176.405 174.600 -0.072 0.000 1.026 290 S CA 1.150 59.316 58.200 -0.056 0.000 0.972 290 S CB -0.691 62.484 63.200 -0.042 0.000 0.814 290 S HN 0.456 nan 8.310 nan 0.000 0.477 291 I N 2.270 122.805 120.570 -0.060 0.000 2.163 291 I HA -0.195 3.964 4.170 -0.018 0.000 0.243 291 I C 2.784 178.835 176.117 -0.109 0.000 1.085 291 I CA 1.670 62.931 61.300 -0.065 0.000 1.347 291 I CB -0.972 37.009 38.000 -0.031 0.000 1.044 291 I HN 0.326 nan 8.210 nan 0.000 0.408 292 T N 0.290 114.782 114.554 -0.103 0.000 2.684 292 T HA -0.195 4.144 4.350 -0.018 0.000 0.267 292 T C 2.017 176.548 174.700 -0.282 0.000 1.036 292 T CA 1.266 63.274 62.100 -0.154 0.000 1.148 292 T CB -0.330 68.486 68.868 -0.088 0.000 0.863 292 T HN 0.278 nan 8.240 nan 0.000 0.436 293 R N 0.831 121.200 120.500 -0.219 0.000 2.105 293 R HA -0.050 4.280 4.340 -0.018 0.000 0.239 293 R C 2.810 178.974 176.300 -0.227 0.000 1.135 293 R CA 1.355 57.321 56.100 -0.224 0.000 0.967 293 R CB -0.506 29.717 30.300 -0.129 0.000 0.861 293 R HN 0.411 nan 8.270 nan 0.000 0.442 294 A N 0.494 123.198 122.820 -0.194 0.000 1.873 294 A HA -0.137 4.172 4.320 -0.018 0.000 0.215 294 A C 2.229 179.664 177.584 -0.249 0.000 1.186 294 A CA 1.688 53.620 52.037 -0.175 0.000 0.616 294 A CB -0.522 18.399 19.000 -0.131 0.000 0.823 294 A HN 0.241 nan 8.150 nan 0.000 0.442 295 S N -0.169 115.319 115.700 -0.352 0.000 2.374 295 S HA -0.238 4.221 4.470 -0.018 0.000 0.227 295 S C 1.985 176.116 174.600 -0.782 0.000 1.037 295 S CA 1.676 59.544 58.200 -0.553 0.000 1.024 295 S CB -0.403 62.227 63.200 -0.950 0.000 0.861 295 S HN 0.600 nan 8.310 nan 0.000 0.456 296 R N 0.160 120.204 120.500 -0.758 0.000 2.139 296 R HA -0.079 4.250 4.340 -0.018 0.000 0.243 296 R C 1.877 178.061 176.300 -0.193 0.000 1.145 296 R CA 1.502 57.250 56.100 -0.587 0.000 0.976 296 R CB -0.359 29.528 30.300 -0.688 0.000 0.866 296 R HN 0.434 nan 8.270 nan 0.000 0.449 297 I N -0.906 119.560 120.570 -0.174 0.000 2.947 297 I HA 0.002 4.161 4.170 -0.018 0.000 0.263 297 I C 2.381 178.440 176.117 -0.097 0.000 1.130 297 I CA 0.499 61.754 61.300 -0.076 0.000 1.448 297 I CB -0.193 37.774 38.000 -0.055 0.000 1.222 297 I HN 0.063 nan 8.210 nan 0.000 0.453 298 A N 1.232 123.965 122.820 -0.145 0.000 1.859 298 A HA -0.257 4.052 4.320 -0.018 0.000 0.217 298 A C 2.174 179.645 177.584 -0.189 0.000 1.198 298 A CA 1.831 53.770 52.037 -0.164 0.000 0.629 298 A CB -1.295 17.580 19.000 -0.209 0.000 0.830 298 A HN 0.312 nan 8.150 nan 0.000 0.446 299 F N 0.341 120.038 119.950 -0.422 0.000 2.043 299 F HA -0.169 4.347 4.527 -0.018 0.000 0.297 299 F C -0.096 175.444 175.800 -0.434 0.000 1.118 299 F CA 2.659 60.348 58.000 -0.518 0.000 1.202 299 F CB -1.370 37.013 39.000 -1.027 0.000 0.965 299 F HN 0.223 nan 8.300 nan 0.000 0.482 300 P HA -0.115 nan 4.420 nan 0.000 0.216 300 P C 1.920 179.347 177.300 0.211 0.000 1.153 300 P CA 1.263 64.397 63.100 0.056 0.000 0.848 300 P CB -0.052 31.712 31.700 0.107 0.000 0.787 301 V N -0.131 119.842 119.914 0.099 0.000 2.261 301 V HA -0.208 3.901 4.120 -0.018 0.000 0.246 301 V C 2.491 178.661 176.094 0.126 0.000 1.047 301 V CA 1.923 64.278 62.300 0.091 0.000 1.015 301 V CB -1.222 30.617 31.823 0.028 0.000 0.642 301 V HN -0.058 nan 8.190 nan 0.000 0.446 302 V N -0.764 119.221 119.914 0.118 0.000 2.407 302 V HA -0.275 3.834 4.120 -0.018 0.000 0.248 302 V C 2.087 178.415 176.094 0.391 0.000 1.055 302 V CA 2.341 64.736 62.300 0.158 0.000 1.049 302 V CB -0.814 31.012 31.823 0.004 0.000 0.662 302 V HN 0.563 nan 8.190 nan 0.000 0.455 303 F N 0.025 120.211 119.950 0.393 0.000 2.075 303 F HA -0.170 4.346 4.527 -0.018 0.000 0.297 303 F C 2.262 178.182 175.800 0.200 0.000 1.113 303 F CA 1.723 59.899 58.000 0.293 0.000 1.218 303 F CB -0.095 39.056 39.000 0.253 0.000 0.984 303 F HN 0.051 nan 8.300 nan 0.000 0.472 304 L N 0.463 121.808 121.223 0.202 0.000 2.046 304 L HA -0.203 4.126 4.340 -0.018 0.000 0.208 304 L C 2.149 179.036 176.870 0.027 0.000 1.077 304 L CA 1.702 56.593 54.840 0.084 0.000 0.747 304 L CB -0.906 41.249 42.059 0.159 0.000 0.896 304 L HN 0.306 nan 8.230 nan 0.000 0.432 305 L N 0.014 121.277 121.223 0.066 0.000 2.017 305 L HA -0.182 4.147 4.340 -0.018 0.000 0.208 305 L C 2.928 179.829 176.870 0.051 0.000 1.073 305 L CA 1.427 56.298 54.840 0.052 0.000 0.745 305 L CB -0.961 41.131 42.059 0.055 0.000 0.894 305 L HN 0.328 nan 8.230 nan 0.000 0.432 306 A N 0.360 123.221 122.820 0.070 0.000 1.908 306 A HA -0.280 4.029 4.320 -0.018 0.000 0.218 306 A C 1.979 179.585 177.584 0.037 0.000 1.181 306 A CA 2.427 54.517 52.037 0.089 0.000 0.627 306 A CB -0.821 18.286 19.000 0.179 0.000 0.818 306 A HN 0.471 nan 8.150 nan 0.000 0.445 307 N N -0.375 118.263 118.700 -0.104 0.000 2.120 307 N HA -0.079 4.650 4.740 -0.018 0.000 0.188 307 N C 1.536 177.084 175.510 0.063 0.000 1.024 307 N CA 1.580 54.574 53.050 -0.093 0.000 0.852 307 N CB -0.349 37.970 38.487 -0.279 0.000 1.003 307 N HN 0.551 nan 8.380 nan 0.000 0.424 308 I N 0.522 121.124 120.570 0.053 0.000 2.127 308 I HA -0.275 3.884 4.170 -0.018 0.000 0.241 308 I C 1.795 178.016 176.117 0.174 0.000 1.075 308 I CA 1.061 62.417 61.300 0.093 0.000 1.334 308 I CB -0.303 37.728 38.000 0.050 0.000 1.040 308 I HN 0.144 nan 8.210 nan 0.000 0.405 309 I N 0.292 120.956 120.570 0.157 0.000 2.151 309 I HA -0.348 3.811 4.170 -0.018 0.000 0.243 309 I C 2.483 178.796 176.117 0.326 0.000 1.080 309 I CA 1.632 63.061 61.300 0.214 0.000 1.339 309 I CB -0.413 37.682 38.000 0.158 0.000 1.039 309 I HN 0.222 nan 8.210 nan 0.000 0.409 310 L N 0.250 121.666 121.223 0.321 0.000 2.017 310 L HA -0.208 4.121 4.340 -0.018 0.000 0.208 310 L C 2.876 180.099 176.870 0.589 0.000 1.073 310 L CA 1.452 56.575 54.840 0.471 0.000 0.745 310 L CB -0.733 41.568 42.059 0.402 0.000 0.894 310 L HN 0.271 nan 8.230 nan 0.000 0.432 311 A N -0.313 122.788 122.820 0.469 0.000 1.940 311 A HA -0.286 4.023 4.320 -0.018 0.000 0.219 311 A C 2.158 179.955 177.584 0.356 0.000 1.176 311 A CA 1.631 53.892 52.037 0.372 0.000 0.631 311 A CB -0.836 18.258 19.000 0.157 0.000 0.814 311 A HN 0.426 nan 8.150 nan 0.000 0.446 312 F N 0.525 120.590 119.950 0.192 0.000 2.051 312 F HA -0.140 4.376 4.527 -0.018 0.000 0.296 312 F C 1.976 177.847 175.800 0.118 0.000 1.122 312 F CA 1.860 59.936 58.000 0.128 0.000 1.201 312 F CB -0.231 38.819 39.000 0.082 0.000 0.978 312 F HN 0.124 nan 8.300 nan 0.000 0.472 313 L N -0.901 120.359 121.223 0.062 0.000 2.127 313 L HA -0.245 4.084 4.340 -0.018 0.000 0.211 313 L C 2.162 178.846 176.870 -0.311 0.000 1.089 313 L CA 1.372 56.132 54.840 -0.133 0.000 0.757 313 L CB -0.713 41.354 42.059 0.013 0.000 0.899 313 L HN 0.213 nan 8.230 nan 0.000 0.434 314 F N -1.969 117.898 119.950 -0.139 0.000 2.619 314 F HA 0.133 4.649 4.527 -0.018 0.000 0.293 314 F C 0.845 176.220 175.800 -0.708 0.000 1.119 314 F CA 0.079 57.843 58.000 -0.393 0.000 1.445 314 F CB 0.286 39.034 39.000 -0.420 0.000 1.119 314 F HN -0.175 nan 8.300 nan 0.000 0.573 315 F N 0.000 119.874 119.950 -0.127 0.000 2.286 315 F HA 0.000 4.516 4.527 -0.018 0.000 0.279 315 F CA 0.000 57.901 58.000 -0.166 0.000 1.383 315 F CB 0.000 38.881 39.000 -0.198 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574