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 3p4w_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 0.000 176.187 176.094 0.155 0.000 1.182 5 V CA 0.000 62.380 62.300 0.133 0.000 1.235 5 V CB 0.000 31.915 31.823 0.153 0.000 1.184 6 S N 3.785 119.556 115.700 0.118 0.000 2.565 6 S HA 0.885 5.346 4.470 -0.015 0.000 0.269 6 S C -3.312 171.029 174.600 -0.432 0.000 1.153 6 S CA -1.251 56.940 58.200 -0.015 0.000 0.835 6 S CB 2.241 65.411 63.200 -0.050 0.000 1.122 6 S HN 0.886 nan 8.310 nan 0.000 0.462 7 P HA 0.206 nan 4.420 nan 0.000 0.266 7 P C -2.632 174.203 177.300 -0.775 0.000 1.193 7 P CA -0.692 61.577 63.100 -1.384 0.000 0.770 7 P CB -1.040 30.138 31.700 -0.870 0.000 0.836 8 P HA 0.153 nan 4.420 nan 0.000 0.267 8 P C -2.354 174.799 177.300 -0.245 0.000 1.209 8 P CA -1.283 61.630 63.100 -0.313 0.000 0.763 8 P CB -0.754 30.849 31.700 -0.162 0.000 0.816 9 P HA 0.275 nan 4.420 nan 0.000 0.274 9 P C -2.505 174.741 177.300 -0.090 0.000 1.231 9 P CA -1.826 61.199 63.100 -0.125 0.000 0.790 9 P CB -0.919 30.724 31.700 -0.094 0.000 0.951 10 P HA 0.161 nan 4.420 nan 0.000 0.275 10 P C 1.185 178.462 177.300 -0.039 0.000 1.227 10 P CA -0.299 62.769 63.100 -0.054 0.000 0.781 10 P CB 0.368 32.037 31.700 -0.051 0.000 0.906 11 I N 0.545 121.099 120.570 -0.027 0.000 2.113 11 I HA -0.148 4.013 4.170 -0.015 0.000 0.238 11 I C 1.373 177.479 176.117 -0.020 0.000 1.070 11 I CA 1.420 62.708 61.300 -0.020 0.000 1.332 11 I CB -1.049 36.943 38.000 -0.013 0.000 1.044 11 I HN 0.247 nan 8.210 nan 0.000 0.402 12 A N 0.564 123.373 122.820 -0.018 0.000 3.585 12 A HA 0.139 4.449 4.320 -0.015 0.000 0.191 12 A C 0.720 178.291 177.584 -0.022 0.000 1.981 12 A CA 1.081 53.108 52.037 -0.017 0.000 1.145 12 A CB -0.590 18.402 19.000 -0.013 0.000 1.217 12 A HN 0.548 nan 8.150 nan 0.000 0.404 13 D N -0.947 119.441 120.400 -0.022 0.000 2.914 13 D HA 0.119 4.750 4.640 -0.015 0.000 0.349 13 D C -0.447 175.839 176.300 -0.024 0.000 1.540 13 D CA -0.253 53.731 54.000 -0.026 0.000 0.778 13 D CB 0.009 40.795 40.800 -0.023 0.000 1.213 13 D HN 0.428 nan 8.370 nan 0.000 0.451 14 E N 0.555 120.742 120.200 -0.022 0.000 2.349 14 E HA 0.399 4.740 4.350 -0.015 0.000 0.262 14 E C -2.444 174.142 176.600 -0.023 0.000 1.088 14 E CA -1.666 54.724 56.400 -0.017 0.000 0.899 14 E CB 0.544 30.238 29.700 -0.009 0.000 1.044 14 E HN 0.073 nan 8.360 nan 0.000 0.420 15 P HA 0.204 nan 4.420 nan 0.000 0.279 15 P C -0.531 176.763 177.300 -0.011 0.000 1.252 15 P CA -0.770 62.316 63.100 -0.022 0.000 0.811 15 P CB 0.598 32.287 31.700 -0.019 0.000 1.035 16 L N 1.390 122.604 121.223 -0.016 0.000 2.313 16 L HA 0.293 4.623 4.340 -0.015 0.000 0.282 16 L C -0.088 176.813 176.870 0.051 0.000 1.092 16 L CA 0.557 55.405 54.840 0.014 0.000 0.831 16 L CB 0.046 42.091 42.059 -0.022 0.000 1.159 16 L HN 0.276 nan 8.230 nan 0.000 0.442 17 T N 5.013 119.618 114.554 0.085 0.000 2.743 17 T HA 0.420 4.761 4.350 -0.015 0.000 0.293 17 T C -0.429 174.372 174.700 0.169 0.000 0.945 17 T CA -0.261 61.899 62.100 0.100 0.000 1.030 17 T CB 0.693 69.608 68.868 0.079 0.000 0.912 17 T HN 0.356 nan 8.240 nan 0.000 0.483 18 V N 6.174 126.177 119.914 0.147 0.000 2.328 18 V HA 0.301 4.411 4.120 -0.015 0.000 0.278 18 V C 0.209 176.404 176.094 0.167 0.000 1.021 18 V CA -1.091 61.325 62.300 0.195 0.000 0.838 18 V CB 0.990 32.867 31.823 0.090 0.000 0.999 18 V HN 0.766 nan 8.190 nan 0.000 0.447 19 N N 3.797 122.618 118.700 0.202 0.000 2.406 19 N HA 0.261 4.992 4.740 -0.015 0.000 0.251 19 N C 0.344 175.967 175.510 0.189 0.000 1.069 19 N CA -0.024 53.127 53.050 0.167 0.000 0.947 19 N CB 1.833 40.405 38.487 0.142 0.000 1.111 19 N HN 0.817 nan 8.380 nan 0.000 0.497 20 T N -0.952 113.717 114.554 0.192 0.000 2.923 20 T HA 0.840 5.181 4.350 -0.015 0.000 0.281 20 T C 0.357 175.231 174.700 0.289 0.000 0.995 20 T CA -0.919 61.319 62.100 0.231 0.000 0.985 20 T CB 2.051 71.058 68.868 0.233 0.000 1.114 20 T HN 0.407 nan 8.240 nan 0.000 0.548 21 G N 0.472 109.460 108.800 0.312 0.000 2.617 21 G HA2 0.503 4.453 3.960 -0.015 0.000 0.305 21 G HA3 0.503 4.453 3.960 -0.015 0.000 0.305 21 G C -1.484 173.605 174.900 0.315 0.000 1.436 21 G CA -0.902 44.413 45.100 0.358 0.000 1.036 21 G HN 0.882 nan 8.290 nan 0.000 0.589 22 I N 1.810 122.580 120.570 0.334 0.000 2.378 22 I HA 0.365 4.526 4.170 -0.015 0.000 0.291 22 I C -1.116 175.333 176.117 0.552 0.000 0.992 22 I CA -0.994 60.529 61.300 0.373 0.000 1.154 22 I CB 2.110 40.209 38.000 0.165 0.000 1.315 22 I HN 0.563 nan 8.210 nan 0.000 0.448 23 Y N 7.439 127.938 120.300 0.332 0.000 2.464 23 Y HA 0.489 5.030 4.550 -0.014 0.000 0.326 23 Y C -0.509 175.422 175.900 0.051 0.000 0.969 23 Y CA -0.741 57.511 58.100 0.254 0.000 1.270 23 Y CB 0.793 39.445 38.460 0.319 0.000 1.103 23 Y HN 0.380 nan 8.280 nan 0.000 0.491 24 L N 7.294 128.260 121.223 -0.428 0.000 2.499 24 L HA 0.046 4.376 4.340 -0.015 0.000 0.273 24 L C 0.598 177.201 176.870 -0.446 0.000 1.195 24 L CA 0.675 55.225 54.840 -0.483 0.000 0.882 24 L CB 0.542 42.239 42.059 -0.603 0.000 1.133 24 L HN 0.777 nan 8.230 nan 0.000 0.483 25 I N 0.113 120.499 120.570 -0.307 0.000 3.443 25 I HA 0.143 4.304 4.170 -0.015 0.000 0.277 25 I C 0.425 176.445 176.117 -0.162 0.000 1.169 25 I CA 0.444 61.613 61.300 -0.217 0.000 1.419 25 I CB 0.414 38.259 38.000 -0.259 0.000 1.331 25 I HN 0.547 nan 8.210 nan 0.000 0.458 26 E N 0.212 120.320 120.200 -0.154 0.000 2.314 26 E HA 0.422 4.763 4.350 -0.015 0.000 0.272 26 E C -1.710 174.893 176.600 0.006 0.000 0.884 26 E CA -0.407 55.956 56.400 -0.061 0.000 0.753 26 E CB 2.793 32.458 29.700 -0.059 0.000 1.213 26 E HN -0.042 nan 8.360 nan 0.000 0.432 27 C N 3.492 122.795 119.300 0.005 0.000 2.381 27 C HA 0.725 5.176 4.460 -0.015 0.000 0.328 27 C C -1.267 173.725 174.990 0.003 0.000 1.190 27 C CA -0.586 58.411 59.018 -0.035 0.000 1.369 27 C CB -0.606 27.030 27.740 -0.174 0.000 2.029 27 C HN 0.706 nan 8.230 nan 0.000 0.448 28 Y N -0.118 120.075 120.300 -0.178 0.000 2.744 28 Y HA 0.696 5.237 4.550 -0.016 0.000 0.330 28 Y C 0.260 176.122 175.900 -0.062 0.000 1.263 28 Y CA -1.357 56.635 58.100 -0.179 0.000 1.065 28 Y CB 0.041 38.389 38.460 -0.187 0.000 1.306 28 Y HN 0.490 nan 8.280 nan 0.000 0.459 29 S N 0.396 116.128 115.700 0.054 0.000 3.524 29 S HA -0.234 4.226 4.470 -0.015 0.000 0.377 29 S C -0.514 174.093 174.600 0.013 0.000 0.949 29 S CA 0.743 58.959 58.200 0.026 0.000 1.264 29 S CB -1.471 61.727 63.200 -0.003 0.000 0.918 29 S HN 0.755 nan 8.310 nan 0.000 0.517 30 L N 2.248 123.496 121.223 0.043 0.000 2.385 30 L HA 0.223 4.554 4.340 -0.015 0.000 0.285 30 L C 0.254 177.214 176.870 0.150 0.000 1.125 30 L CA -0.191 54.671 54.840 0.036 0.000 0.890 30 L CB 0.339 42.284 42.059 -0.190 0.000 1.251 30 L HN 0.222 nan 8.230 nan 0.000 0.445 31 D N 3.634 124.112 120.400 0.131 0.000 2.316 31 D HA 0.006 4.636 4.640 -0.015 0.000 0.245 31 D C 0.470 176.894 176.300 0.206 0.000 1.171 31 D CA -0.111 53.979 54.000 0.150 0.000 0.856 31 D CB 1.133 41.988 40.800 0.092 0.000 1.090 31 D HN 0.574 nan 8.370 nan 0.000 0.476 32 D N 3.313 123.879 120.400 0.277 0.000 2.097 32 D HA -0.134 4.496 4.640 -0.015 0.000 0.197 32 D C 1.551 177.991 176.300 0.234 0.000 0.984 32 D CA 0.766 55.005 54.000 0.398 0.000 0.826 32 D CB 0.402 41.488 40.800 0.477 0.000 0.973 32 D HN 0.469 nan 8.370 nan 0.000 0.460 33 K N 0.633 121.080 120.400 0.079 0.000 2.032 33 K HA -0.110 4.201 4.320 -0.015 0.000 0.209 33 K C 1.998 178.618 176.600 0.034 0.000 1.048 33 K CA 1.288 57.568 56.287 -0.012 0.000 0.927 33 K CB 0.004 32.495 32.500 -0.015 0.000 0.712 33 K HN -0.008 nan 8.250 nan 0.000 0.441 34 A N 0.456 123.317 122.820 0.069 0.000 2.072 34 A HA -0.048 4.263 4.320 -0.015 0.000 0.216 34 A C 0.152 177.793 177.584 0.095 0.000 1.156 34 A CA 0.714 52.789 52.037 0.063 0.000 0.701 34 A CB -0.053 18.974 19.000 0.046 0.000 0.816 34 A HN 0.478 nan 8.150 nan 0.000 0.458 35 E N -0.028 120.265 120.200 0.155 0.000 2.320 35 E HA -0.154 4.187 4.350 -0.015 0.000 0.234 35 E C -0.015 176.663 176.600 0.131 0.000 1.183 35 E CA 0.608 57.118 56.400 0.183 0.000 0.713 35 E CB -1.938 27.885 29.700 0.205 0.000 1.226 35 E HN 0.812 nan 8.360 nan 0.000 0.382 36 T N -1.848 112.770 114.554 0.107 0.000 2.901 36 T HA 0.808 5.149 4.350 -0.015 0.000 0.293 36 T C -0.525 174.232 174.700 0.094 0.000 1.084 36 T CA -0.850 61.277 62.100 0.045 0.000 1.008 36 T CB 1.833 70.681 68.868 -0.033 0.000 1.170 36 T HN 0.364 nan 8.240 nan 0.000 0.509 37 F N -1.309 118.551 119.950 -0.150 0.000 2.631 37 F HA 0.798 5.315 4.527 -0.016 0.000 0.308 37 F C -1.292 174.316 175.800 -0.322 0.000 1.097 37 F CA -1.291 56.566 58.000 -0.239 0.000 0.952 37 F CB 1.579 40.419 39.000 -0.268 0.000 1.307 37 F HN 0.632 nan 8.300 nan 0.000 0.450 38 K N 2.123 122.258 120.400 -0.440 0.000 2.138 38 K HA 0.764 5.074 4.320 -0.015 0.000 0.263 38 K C -1.588 174.623 176.600 -0.649 0.000 0.965 38 K CA -1.246 54.592 56.287 -0.750 0.000 0.868 38 K CB 2.677 34.465 32.500 -1.188 0.000 1.083 38 K HN 0.624 nan 8.250 nan 0.000 0.443 39 V N 2.309 121.938 119.914 -0.474 0.000 2.841 39 V HA 0.375 4.486 4.120 -0.015 0.000 0.310 39 V C -1.529 174.396 176.094 -0.282 0.000 1.090 39 V CA -0.717 61.421 62.300 -0.271 0.000 0.930 39 V CB 2.070 33.793 31.823 -0.166 0.000 1.014 39 V HN 0.802 nan 8.190 nan 0.000 0.425 40 N N 4.056 122.601 118.700 -0.260 0.000 2.461 40 N HA 0.823 5.554 4.740 -0.015 0.000 0.284 40 N C -0.925 174.285 175.510 -0.500 0.000 1.049 40 N CA 0.299 53.130 53.050 -0.365 0.000 0.889 40 N CB 2.033 40.436 38.487 -0.140 0.000 1.365 40 N HN 1.028 nan 8.380 nan 0.000 0.499 41 A N 2.173 124.512 122.820 -0.803 0.000 2.588 41 A HA 0.687 4.997 4.320 -0.015 0.000 0.290 41 A C -1.776 175.612 177.584 -0.326 0.000 1.136 41 A CA -0.521 51.186 52.037 -0.551 0.000 0.681 41 A CB 0.792 19.527 19.000 -0.441 0.000 1.282 41 A HN 0.376 nan 8.150 nan 0.000 0.421 42 F N 0.102 120.093 119.950 0.070 0.000 2.404 42 F HA 0.600 5.119 4.527 -0.013 0.000 0.339 42 F C 0.007 176.030 175.800 0.371 0.000 1.105 42 F CA -0.839 57.285 58.000 0.206 0.000 1.087 42 F CB 1.734 40.851 39.000 0.196 0.000 1.143 42 F HN 0.397 nan 8.300 nan 0.000 0.491 43 L N 4.180 125.793 121.223 0.651 0.000 2.298 43 L HA 0.544 4.875 4.340 -0.015 0.000 0.284 43 L C -0.336 176.756 176.870 0.371 0.000 1.013 43 L CA -0.227 54.917 54.840 0.505 0.000 0.824 43 L CB 1.121 43.443 42.059 0.438 0.000 1.221 43 L HN 0.528 nan 8.230 nan 0.000 0.418 44 S N 6.098 121.980 115.700 0.303 0.000 2.437 44 S HA 0.788 5.249 4.470 -0.015 0.000 0.305 44 S C -0.732 174.044 174.600 0.294 0.000 1.109 44 S CA -0.725 57.627 58.200 0.255 0.000 1.099 44 S CB 0.780 64.078 63.200 0.163 0.000 1.004 44 S HN 0.607 nan 8.310 nan 0.000 0.475 45 L N 2.717 124.182 121.223 0.402 0.000 2.365 45 L HA 0.749 5.080 4.340 -0.015 0.000 0.273 45 L C -0.077 177.041 176.870 0.414 0.000 1.000 45 L CA -0.579 54.499 54.840 0.397 0.000 0.819 45 L CB 2.174 44.433 42.059 0.333 0.000 1.284 45 L HN 0.757 nan 8.230 nan 0.000 0.418 46 S N 2.261 118.193 115.700 0.386 0.000 2.614 46 S HA 0.728 5.189 4.470 -0.015 0.000 0.275 46 S C -1.722 173.070 174.600 0.321 0.000 1.161 46 S CA -0.548 57.762 58.200 0.183 0.000 0.969 46 S CB 0.869 64.115 63.200 0.077 0.000 1.059 46 S HN 0.568 nan 8.310 nan 0.000 0.482 47 W N 3.079 124.429 121.300 0.084 0.000 3.042 47 W HA 0.756 5.411 4.660 -0.008 0.000 0.342 47 W C -1.467 175.101 176.519 0.082 0.000 1.240 47 W CA -1.073 56.325 57.345 0.089 0.000 1.166 47 W CB 0.552 30.094 29.460 0.136 0.000 1.469 47 W HN 0.598 nan 8.180 nan 0.000 0.579 48 K N 1.626 122.126 120.400 0.167 0.000 2.213 48 K HA 0.338 4.649 4.320 -0.015 0.000 0.270 48 K C -1.345 175.353 176.600 0.165 0.000 1.002 48 K CA -0.284 56.034 56.287 0.052 0.000 0.868 48 K CB 1.203 33.734 32.500 0.050 0.000 1.093 48 K HN 0.454 nan 8.250 nan 0.000 0.454 49 D N 3.809 124.263 120.400 0.090 0.000 2.378 49 D HA 0.238 4.868 4.640 -0.015 0.000 0.265 49 D C 0.355 176.691 176.300 0.060 0.000 1.229 49 D CA -0.325 53.755 54.000 0.133 0.000 0.914 49 D CB 0.627 41.581 40.800 0.257 0.000 1.140 49 D HN 0.621 nan 8.370 nan 0.000 0.516 50 R N 1.271 121.794 120.500 0.039 0.000 2.139 50 R HA -0.099 4.232 4.340 -0.015 0.000 0.243 50 R C 1.723 178.046 176.300 0.039 0.000 1.145 50 R CA 1.198 57.316 56.100 0.030 0.000 0.976 50 R CB 0.169 30.478 30.300 0.014 0.000 0.866 50 R HN 0.352 nan 8.270 nan 0.000 0.449 51 R N 0.131 120.650 120.500 0.032 0.000 2.211 51 R HA -0.140 4.191 4.340 -0.015 0.000 0.240 51 R C 1.716 178.051 176.300 0.059 0.000 1.144 51 R CA 0.986 57.107 56.100 0.035 0.000 0.992 51 R CB -0.175 30.136 30.300 0.018 0.000 0.869 51 R HN 0.271 nan 8.270 nan 0.000 0.462 52 L N -0.060 121.205 121.223 0.070 0.000 2.585 52 L HA 0.222 4.553 4.340 -0.015 0.000 0.226 52 L C 0.878 177.882 176.870 0.223 0.000 1.113 52 L CA -0.543 54.359 54.840 0.104 0.000 0.876 52 L CB 0.025 42.100 42.059 0.026 0.000 1.072 52 L HN 0.062 nan 8.230 nan 0.000 0.468 53 A N 1.168 124.092 122.820 0.172 0.000 2.507 53 A HA 0.338 4.648 4.320 -0.015 0.000 0.235 53 A C -0.376 177.375 177.584 0.279 0.000 1.070 53 A CA 0.262 52.403 52.037 0.174 0.000 0.768 53 A CB -0.165 18.864 19.000 0.048 0.000 1.011 53 A HN 0.305 nan 8.150 nan 0.000 0.502 54 F N -0.882 119.085 119.950 0.028 0.000 2.686 54 F HA 0.606 5.131 4.527 -0.002 0.000 0.311 54 F C -0.955 174.854 175.800 0.016 0.000 1.128 54 F CA -1.413 56.603 58.000 0.027 0.000 0.946 54 F CB 1.229 40.252 39.000 0.039 0.000 1.336 54 F HN 0.478 nan 8.300 nan 0.000 0.457 55 D N 2.782 123.228 120.400 0.077 0.000 2.316 55 D HA 0.428 5.059 4.640 -0.015 0.000 0.245 55 D C -1.882 174.455 176.300 0.061 0.000 1.171 55 D CA -2.317 51.676 54.000 -0.011 0.000 0.856 55 D CB 1.680 42.498 40.800 0.031 0.000 1.090 55 D HN 0.231 nan 8.370 nan 0.000 0.476 56 P HA -0.132 nan 4.420 nan 0.000 0.220 56 P C 1.270 178.620 177.300 0.084 0.000 1.148 56 P CA 0.449 63.578 63.100 0.049 0.000 0.803 56 P CB 0.212 31.883 31.700 -0.049 0.000 0.782 57 V N 0.247 120.188 119.914 0.044 0.000 2.229 57 V HA -0.187 3.924 4.120 -0.015 0.000 0.243 57 V C 2.563 178.687 176.094 0.050 0.000 1.042 57 V CA 1.741 64.063 62.300 0.037 0.000 1.000 57 V CB -1.188 30.645 31.823 0.018 0.000 0.637 57 V HN -0.017 nan 8.190 nan 0.000 0.446 58 R N 0.897 121.432 120.500 0.058 0.000 2.096 58 R HA -0.140 4.190 4.340 -0.015 0.000 0.235 58 R C 2.566 178.904 176.300 0.064 0.000 1.127 58 R CA 1.814 57.947 56.100 0.056 0.000 0.968 58 R CB -0.396 29.938 30.300 0.058 0.000 0.861 58 R HN 0.733 nan 8.270 nan 0.000 0.440 59 S N -1.298 114.464 115.700 0.103 0.000 2.446 59 S HA 0.064 4.525 4.470 -0.015 0.000 0.225 59 S C 1.511 176.147 174.600 0.060 0.000 1.016 59 S CA 0.466 58.718 58.200 0.087 0.000 0.943 59 S CB 0.299 63.585 63.200 0.143 0.000 0.786 59 S HN 0.487 nan 8.310 nan 0.000 0.508 60 G N 0.538 109.384 108.800 0.078 0.000 2.198 60 G HA2 -0.192 3.759 3.960 -0.015 0.000 0.260 60 G HA3 -0.192 3.759 3.960 -0.015 0.000 0.260 60 G C -0.102 174.829 174.900 0.052 0.000 1.025 60 G CA 0.261 45.392 45.100 0.053 0.000 0.769 60 G HN 0.911 nan 8.290 nan 0.000 0.507 61 V N -1.316 118.655 119.914 0.095 0.000 2.808 61 V HA 0.484 4.595 4.120 -0.015 0.000 0.308 61 V C 0.941 177.169 176.094 0.224 0.000 1.099 61 V CA -0.845 61.512 62.300 0.094 0.000 0.920 61 V CB 1.836 33.664 31.823 0.009 0.000 1.014 61 V HN 0.226 nan 8.190 nan 0.000 0.425 62 R N 1.582 122.181 120.500 0.165 0.000 2.310 62 R HA 0.329 4.660 4.340 -0.015 0.000 0.202 62 R C -0.016 176.440 176.300 0.259 0.000 0.933 62 R CA 0.419 56.626 56.100 0.178 0.000 1.054 62 R CB 0.662 31.005 30.300 0.072 0.000 0.985 62 R HN 0.705 nan 8.270 nan 0.000 0.489 63 V N -3.578 116.496 119.914 0.268 0.000 3.147 63 V HA 0.521 4.631 4.120 -0.015 0.000 0.306 63 V C -1.225 174.892 176.094 0.039 0.000 1.209 63 V CA -1.300 61.134 62.300 0.222 0.000 1.023 63 V CB 2.596 34.474 31.823 0.091 0.000 1.059 63 V HN -0.145 nan 8.190 nan 0.000 0.435 64 K N 1.061 121.453 120.400 -0.014 0.000 2.471 64 K HA 0.700 5.011 4.320 -0.015 0.000 0.252 64 K C -0.873 175.652 176.600 -0.124 0.000 0.938 64 K CA -0.511 55.648 56.287 -0.215 0.000 0.796 64 K CB 2.389 34.646 32.500 -0.405 0.000 1.161 64 K HN 0.927 nan 8.250 nan 0.000 0.425 65 T N 2.410 116.821 114.554 -0.238 0.000 2.882 65 T HA 0.424 4.765 4.350 -0.015 0.000 0.287 65 T C -0.980 173.528 174.700 -0.320 0.000 0.992 65 T CA -0.179 61.830 62.100 -0.151 0.000 1.076 65 T CB 0.308 69.112 68.868 -0.107 0.000 0.961 65 T HN 0.283 nan 8.240 nan 0.000 0.490 66 Y N 0.313 120.612 120.300 -0.002 0.000 2.553 66 Y HA 0.395 4.934 4.550 -0.018 0.000 0.347 66 Y C 0.359 176.281 175.900 0.037 0.000 1.019 66 Y CA -1.243 56.869 58.100 0.020 0.000 1.032 66 Y CB 1.527 40.015 38.460 0.047 0.000 1.284 66 Y HN 0.431 nan 8.280 nan 0.000 0.466 67 E N 2.938 123.271 120.200 0.223 0.000 2.249 67 E HA 0.200 4.541 4.350 -0.015 0.000 0.280 67 E C -1.888 174.813 176.600 0.169 0.000 1.016 67 E CA -1.868 54.620 56.400 0.147 0.000 0.830 67 E CB 1.341 31.101 29.700 0.100 0.000 1.081 67 E HN 0.372 nan 8.360 nan 0.000 0.395 68 P HA -0.277 nan 4.420 nan 0.000 0.219 68 P C 1.076 178.435 177.300 0.099 0.000 1.161 68 P CA 1.701 64.888 63.100 0.146 0.000 0.909 68 P CB 0.236 32.016 31.700 0.134 0.000 0.793 69 E N -0.230 120.019 120.200 0.083 0.000 2.204 69 E HA -0.158 4.183 4.350 -0.015 0.000 0.195 69 E C 1.959 178.608 176.600 0.080 0.000 0.990 69 E CA 1.627 58.065 56.400 0.064 0.000 0.821 69 E CB -1.366 28.367 29.700 0.055 0.000 0.750 69 E HN 0.236 nan 8.360 nan 0.000 0.477 70 A N 2.086 124.976 122.820 0.117 0.000 1.933 70 A HA 0.075 4.385 4.320 -0.015 0.000 0.218 70 A C 1.748 179.384 177.584 0.088 0.000 1.175 70 A CA 1.310 53.434 52.037 0.145 0.000 0.628 70 A CB -0.577 18.592 19.000 0.281 0.000 0.814 70 A HN 0.454 nan 8.150 nan 0.000 0.444 71 I N -7.367 113.236 120.570 0.056 0.000 3.002 71 I HA 0.655 4.815 4.170 -0.015 0.000 0.310 71 I C -0.477 175.716 176.117 0.126 0.000 1.087 71 I CA -1.438 59.883 61.300 0.035 0.000 1.017 71 I CB 1.343 39.269 38.000 -0.123 0.000 1.226 71 I HN 0.217 nan 8.210 nan 0.000 0.443 72 W N 4.926 126.236 121.300 0.017 0.000 2.304 72 W HA 0.637 5.286 4.660 -0.018 0.000 0.313 72 W C -1.345 175.167 176.519 -0.012 0.000 1.323 72 W CA -0.113 57.224 57.345 -0.014 0.000 1.223 72 W CB 0.590 30.030 29.460 -0.034 0.000 1.237 72 W HN 0.351 nan 8.180 nan 0.000 0.535 73 I N 9.674 129.667 120.570 -0.962 0.000 2.466 73 I HA 0.272 4.433 4.170 -0.015 0.000 0.289 73 I C -1.641 173.398 176.117 -1.796 0.000 1.026 73 I CA -2.405 58.197 61.300 -1.164 0.000 1.078 73 I CB 1.906 39.585 38.000 -0.535 0.000 1.249 73 I HN 0.272 nan 8.210 nan 0.000 0.429 74 P HA 0.055 nan 4.420 nan 0.000 0.268 74 P C -0.723 176.104 177.300 -0.788 0.000 1.205 74 P CA -0.139 62.153 63.100 -1.347 0.000 0.771 74 P CB 0.585 31.719 31.700 -0.944 0.000 0.858 75 E N 2.278 122.164 120.200 -0.524 0.000 1.814 75 E HA 0.161 4.502 4.350 -0.015 0.000 0.264 75 E C -0.095 176.330 176.600 -0.292 0.000 1.179 75 E CA -0.339 55.852 56.400 -0.348 0.000 0.972 75 E CB -0.033 29.525 29.700 -0.236 0.000 1.077 75 E HN 0.287 nan 8.360 nan 0.000 0.417 76 I N 3.265 123.639 120.570 -0.327 0.000 2.365 76 I HA 0.283 4.444 4.170 -0.015 0.000 0.291 76 I C 0.572 176.502 176.117 -0.310 0.000 1.004 76 I CA -0.136 60.977 61.300 -0.313 0.000 1.311 76 I CB 0.849 38.644 38.000 -0.341 0.000 1.401 76 I HN 0.320 nan 8.210 nan 0.000 0.491 77 R N 4.474 124.791 120.500 -0.304 0.000 2.837 77 R HA 0.611 4.942 4.340 -0.015 0.000 0.271 77 R C -1.319 174.777 176.300 -0.341 0.000 0.993 77 R CA -0.756 55.196 56.100 -0.246 0.000 0.931 77 R CB 2.096 32.332 30.300 -0.107 0.000 1.206 77 R HN 0.204 nan 8.270 nan 0.000 0.474 78 F N 0.133 120.042 119.950 -0.068 0.000 2.399 78 F HA 0.208 4.725 4.527 -0.015 0.000 0.334 78 F C 1.361 177.178 175.800 0.028 0.000 1.097 78 F CA -0.529 57.458 58.000 -0.023 0.000 1.076 78 F CB 1.380 40.338 39.000 -0.070 0.000 1.162 78 F HN 0.202 nan 8.300 nan 0.000 0.495 79 V N 1.146 121.221 119.914 0.268 0.000 2.283 79 V HA -0.188 3.923 4.120 -0.015 0.000 0.239 79 V C 1.416 177.617 176.094 0.180 0.000 1.035 79 V CA 1.207 63.620 62.300 0.190 0.000 1.018 79 V CB -0.438 31.484 31.823 0.165 0.000 0.658 79 V HN 0.808 nan 8.190 nan 0.000 0.459 80 N N 2.349 121.197 118.700 0.247 0.000 2.878 80 N HA 0.071 4.802 4.740 -0.015 0.000 0.282 80 N C -0.324 175.230 175.510 0.073 0.000 1.284 80 N CA 0.193 53.348 53.050 0.175 0.000 1.053 80 N CB -0.037 38.608 38.487 0.265 0.000 1.382 80 N HN 0.478 nan 8.380 nan 0.000 0.529 81 V N -3.656 116.292 119.914 0.056 0.000 2.881 81 V HA 0.408 4.518 4.120 -0.015 0.000 0.316 81 V C 1.057 177.143 176.094 -0.013 0.000 1.070 81 V CA -0.902 61.386 62.300 -0.020 0.000 0.976 81 V CB 2.103 33.911 31.823 -0.025 0.000 1.038 81 V HN 0.007 nan 8.190 nan 0.000 0.446 82 E N 1.944 122.117 120.200 -0.044 0.000 2.016 82 E HA -0.018 4.322 4.350 -0.015 0.000 0.190 82 E C -0.082 176.511 176.600 -0.012 0.000 0.985 82 E CA 1.478 57.861 56.400 -0.029 0.000 0.802 82 E CB 0.098 29.771 29.700 -0.046 0.000 0.762 82 E HN 0.868 nan 8.360 nan 0.000 0.448 83 N N -1.009 117.683 118.700 -0.014 0.000 2.405 83 N HA 0.393 5.124 4.740 -0.015 0.000 0.285 83 N C -1.231 174.287 175.510 0.013 0.000 1.262 83 N CA -0.408 52.644 53.050 0.002 0.000 0.773 83 N CB 1.583 40.070 38.487 0.001 0.000 1.490 83 N HN 0.087 nan 8.380 nan 0.000 0.486 84 A N 0.762 123.598 122.820 0.027 0.000 2.567 84 A HA 0.121 4.432 4.320 -0.015 0.000 0.240 84 A C 0.401 178.018 177.584 0.055 0.000 1.053 84 A CA -0.020 52.045 52.037 0.048 0.000 0.755 84 A CB -0.284 18.738 19.000 0.037 0.000 0.978 84 A HN 0.769 nan 8.150 nan 0.000 0.507 85 R N 1.871 122.423 120.500 0.086 0.000 2.697 85 R HA 0.090 4.421 4.340 -0.015 0.000 0.265 85 R C -0.961 175.414 176.300 0.125 0.000 1.009 85 R CA -0.019 56.146 56.100 0.108 0.000 1.099 85 R CB 0.240 30.623 30.300 0.138 0.000 0.965 85 R HN 0.514 nan 8.270 nan 0.000 0.428 86 D N 1.326 121.810 120.400 0.140 0.000 2.380 86 D HA 0.367 4.998 4.640 -0.015 0.000 0.230 86 D C -1.021 175.385 176.300 0.178 0.000 1.154 86 D CA 0.105 54.178 54.000 0.121 0.000 0.859 86 D CB 1.129 41.981 40.800 0.085 0.000 1.045 86 D HN 0.667 nan 8.370 nan 0.000 0.495 87 A N 3.369 126.291 122.820 0.169 0.000 2.374 87 A HA 0.638 4.949 4.320 -0.015 0.000 0.317 87 A C -0.947 176.727 177.584 0.150 0.000 1.094 87 A CA -0.792 51.371 52.037 0.209 0.000 0.765 87 A CB 1.324 20.470 19.000 0.244 0.000 1.268 87 A HN 0.391 nan 8.150 nan 0.000 0.438 88 D N 1.019 121.508 120.400 0.148 0.000 2.593 88 D HA 0.403 5.034 4.640 -0.015 0.000 0.251 88 D C -0.661 175.693 176.300 0.090 0.000 1.140 88 D CA -0.109 53.953 54.000 0.103 0.000 0.855 88 D CB 1.943 42.793 40.800 0.084 0.000 1.267 88 D HN 0.187 nan 8.370 nan 0.000 0.532 89 V N 3.018 122.964 119.914 0.054 0.000 2.479 89 V HA 0.015 4.126 4.120 -0.015 0.000 0.281 89 V C 1.477 177.543 176.094 -0.047 0.000 1.031 89 V CA -0.014 62.263 62.300 -0.039 0.000 1.038 89 V CB 1.304 33.122 31.823 -0.009 0.000 0.981 89 V HN 0.419 nan 8.190 nan 0.000 0.478 90 V N 3.609 123.464 119.914 -0.099 0.000 2.426 90 V HA 0.111 4.222 4.120 -0.015 0.000 0.242 90 V C 0.525 176.562 176.094 -0.096 0.000 1.036 90 V CA 1.470 63.735 62.300 -0.057 0.000 1.044 90 V CB -0.038 31.762 31.823 -0.038 0.000 0.688 90 V HN 1.080 nan 8.190 nan 0.000 0.462 91 D N -1.945 118.354 120.400 -0.170 0.000 2.745 91 D HA 0.392 5.023 4.640 -0.015 0.000 0.221 91 D C -1.499 174.727 176.300 -0.123 0.000 1.237 91 D CA -0.404 53.524 54.000 -0.119 0.000 0.781 91 D CB 1.321 42.056 40.800 -0.109 0.000 1.575 91 D HN 0.094 nan 8.370 nan 0.000 0.482 92 I N 2.351 122.911 120.570 -0.016 0.000 2.439 92 I HA 0.421 4.582 4.170 -0.015 0.000 0.285 92 I C -0.683 175.482 176.117 0.080 0.000 1.021 92 I CA -0.525 60.818 61.300 0.071 0.000 1.091 92 I CB 1.975 40.090 38.000 0.192 0.000 1.242 92 I HN 0.222 nan 8.210 nan 0.000 0.439 93 S N 4.861 120.588 115.700 0.046 0.000 2.519 93 S HA 0.618 5.079 4.470 -0.015 0.000 0.309 93 S C -0.477 174.157 174.600 0.058 0.000 1.100 93 S CA -0.556 57.673 58.200 0.050 0.000 1.059 93 S CB 2.093 65.299 63.200 0.011 0.000 1.008 93 S HN 0.257 nan 8.310 nan 0.000 0.478 94 V N 3.727 123.725 119.914 0.139 0.000 2.417 94 V HA 0.550 4.661 4.120 -0.015 0.000 0.291 94 V C 0.400 176.657 176.094 0.273 0.000 1.024 94 V CA -0.772 61.634 62.300 0.176 0.000 0.861 94 V CB 1.536 33.525 31.823 0.276 0.000 0.985 94 V HN 0.944 nan 8.190 nan 0.000 0.436 95 S N 4.813 120.623 115.700 0.182 0.000 2.672 95 S HA 0.470 4.931 4.470 -0.015 0.000 0.276 95 S C -1.817 172.802 174.600 0.031 0.000 1.207 95 S CA -1.350 56.932 58.200 0.137 0.000 1.002 95 S CB 1.519 64.728 63.200 0.015 0.000 0.998 95 S HN 0.467 nan 8.310 nan 0.000 0.542 96 P HA -0.179 nan 4.420 nan 0.000 0.216 96 P C 0.884 177.910 177.300 -0.456 0.000 1.154 96 P CA 1.638 64.122 63.100 -1.027 0.000 0.865 96 P CB -0.190 31.062 31.700 -0.747 0.000 0.789 97 D N -1.562 118.709 120.400 -0.214 0.000 2.352 97 D HA 0.023 4.653 4.640 -0.015 0.000 0.232 97 D C 1.089 177.365 176.300 -0.041 0.000 1.055 97 D CA 0.690 54.625 54.000 -0.109 0.000 0.891 97 D CB -1.017 39.734 40.800 -0.082 0.000 0.897 97 D HN 0.233 nan 8.370 nan 0.000 0.529 98 G N 0.207 109.009 108.800 0.003 0.000 2.198 98 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.257 98 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.257 98 G C 0.088 174.967 174.900 -0.034 0.000 1.042 98 G CA 0.256 45.379 45.100 0.039 0.000 0.791 98 G HN 0.404 nan 8.290 nan 0.000 0.502 99 T N 0.811 115.332 114.554 -0.056 0.000 2.729 99 T HA 0.463 4.804 4.350 -0.015 0.000 0.296 99 T C 0.742 175.314 174.700 -0.213 0.000 0.928 99 T CA -0.179 61.846 62.100 -0.125 0.000 1.045 99 T CB 1.519 70.340 68.868 -0.078 0.000 0.902 99 T HN 0.503 nan 8.240 nan 0.000 0.500 100 V N 5.535 125.157 119.914 -0.487 0.000 2.461 100 V HA 0.299 4.410 4.120 -0.015 0.000 0.275 100 V C 0.325 176.062 176.094 -0.595 0.000 1.047 100 V CA -0.582 61.304 62.300 -0.689 0.000 0.955 100 V CB 0.971 32.072 31.823 -1.205 0.000 0.988 100 V HN 0.773 nan 8.190 nan 0.000 0.471 101 Q N 3.954 123.583 119.800 -0.284 0.000 2.413 101 Q HA 0.379 4.710 4.340 -0.015 0.000 0.258 101 Q C -1.420 174.575 176.000 -0.008 0.000 1.037 101 Q CA -0.466 55.266 55.803 -0.118 0.000 0.764 101 Q CB 2.295 30.994 28.738 -0.065 0.000 1.217 101 Q HN 0.815 nan 8.270 nan 0.000 0.490 102 Y N 3.009 123.274 120.300 -0.058 0.000 2.387 102 Y HA 0.611 5.151 4.550 -0.017 0.000 0.330 102 Y C -1.530 174.403 175.900 0.054 0.000 1.133 102 Y CA -1.013 57.124 58.100 0.061 0.000 1.152 102 Y CB 1.043 39.655 38.460 0.254 0.000 1.215 102 Y HN 0.557 nan 8.280 nan 0.000 0.466 103 L N 5.868 126.779 121.223 -0.520 0.000 2.493 103 L HA 0.458 4.789 4.340 -0.015 0.000 0.265 103 L C -1.766 174.799 176.870 -0.507 0.000 0.954 103 L CA -0.299 54.309 54.840 -0.387 0.000 0.844 103 L CB 2.049 43.914 42.059 -0.324 0.000 1.302 103 L HN 0.822 nan 8.230 nan 0.000 0.405 104 E N 3.522 123.626 120.200 -0.159 0.000 2.367 104 E HA 0.621 4.962 4.350 -0.015 0.000 0.273 104 E C -1.352 175.467 176.600 0.365 0.000 0.903 104 E CA -1.095 55.340 56.400 0.058 0.000 0.764 104 E CB 2.090 31.891 29.700 0.169 0.000 1.252 104 E HN 0.539 nan 8.360 nan 0.000 0.446 105 R N 2.413 123.119 120.500 0.343 0.000 2.387 105 R HA 0.487 4.818 4.340 -0.015 0.000 0.314 105 R C -1.364 175.079 176.300 0.238 0.000 0.958 105 R CA -0.612 55.669 56.100 0.301 0.000 0.846 105 R CB 0.697 31.094 30.300 0.163 0.000 1.147 105 R HN 0.616 nan 8.270 nan 0.000 0.447 106 F N 0.765 120.777 119.950 0.104 0.000 2.611 106 F HA 0.728 5.245 4.527 -0.016 0.000 0.324 106 F C -1.194 174.606 175.800 0.000 0.000 1.061 106 F CA -0.976 57.066 58.000 0.070 0.000 0.954 106 F CB 1.855 40.931 39.000 0.128 0.000 1.301 106 F HN 0.397 nan 8.300 nan 0.000 0.482 107 S N 1.204 116.941 115.700 0.062 0.000 2.538 107 S HA 0.963 5.424 4.470 -0.015 0.000 0.288 107 S C -1.056 173.597 174.600 0.089 0.000 1.108 107 S CA -0.281 57.893 58.200 -0.044 0.000 0.971 107 S CB 1.312 64.506 63.200 -0.011 0.000 1.041 107 S HN 1.699 nan 8.310 nan 0.000 0.483 108 A N 1.936 124.732 122.820 -0.040 0.000 2.594 108 A HA 0.808 5.118 4.320 -0.015 0.000 0.295 108 A C -0.959 176.465 177.584 -0.266 0.000 1.071 108 A CA -0.934 51.032 52.037 -0.118 0.000 0.685 108 A CB 1.510 20.399 19.000 -0.186 0.000 1.285 108 A HN 0.869 nan 8.150 nan 0.000 0.405 109 R N 1.434 121.785 120.500 -0.249 0.000 2.215 109 R HA 0.541 4.872 4.340 -0.015 0.000 0.337 109 R C -1.238 174.845 176.300 -0.362 0.000 1.010 109 R CA -0.237 55.673 56.100 -0.316 0.000 0.871 109 R CB 0.653 30.834 30.300 -0.199 0.000 1.134 109 R HN 0.539 nan 8.270 nan 0.000 0.477 110 V N 5.475 125.013 119.914 -0.627 0.000 2.498 110 V HA 0.173 4.284 4.120 -0.015 0.000 0.279 110 V C 0.177 176.057 176.094 -0.356 0.000 1.048 110 V CA -0.750 61.183 62.300 -0.611 0.000 0.967 110 V CB 1.430 32.582 31.823 -1.118 0.000 0.988 110 V HN 0.564 nan 8.190 nan 0.000 0.473 111 L N 4.610 125.761 121.223 -0.120 0.000 2.268 111 L HA 0.471 4.802 4.340 -0.015 0.000 0.289 111 L C 0.180 177.112 176.870 0.103 0.000 1.064 111 L CA 0.785 55.627 54.840 0.004 0.000 0.824 111 L CB 0.790 42.865 42.059 0.028 0.000 1.202 111 L HN 0.791 nan 8.230 nan 0.000 0.433 112 S N 7.180 122.976 115.700 0.161 0.000 2.779 112 S HA 0.609 5.070 4.470 -0.015 0.000 0.293 112 S C -2.552 172.153 174.600 0.176 0.000 1.150 112 S CA -0.971 57.365 58.200 0.226 0.000 1.057 112 S CB 1.607 65.012 63.200 0.341 0.000 1.021 112 S HN 0.396 nan 8.310 nan 0.000 0.485 113 P HA 0.271 nan 4.420 nan 0.000 0.269 113 P C -1.015 176.344 177.300 0.099 0.000 1.215 113 P CA -0.342 62.845 63.100 0.144 0.000 0.780 113 P CB 0.559 32.340 31.700 0.135 0.000 0.898 114 L N 1.318 122.583 121.223 0.070 0.000 2.342 114 L HA 0.442 4.773 4.340 -0.015 0.000 0.271 114 L C 0.363 177.148 176.870 -0.141 0.000 1.008 114 L CA -0.794 53.957 54.840 -0.148 0.000 0.818 114 L CB 1.597 43.390 42.059 -0.444 0.000 1.296 114 L HN 0.242 nan 8.230 nan 0.000 0.427 115 D N 1.054 121.344 120.400 -0.183 0.000 2.428 115 D HA 0.229 4.860 4.640 -0.015 0.000 0.221 115 D C 0.240 176.495 176.300 -0.075 0.000 1.123 115 D CA -0.210 53.747 54.000 -0.073 0.000 0.869 115 D CB 0.651 41.393 40.800 -0.096 0.000 1.032 115 D HN 0.254 nan 8.370 nan 0.000 0.506 116 F N 2.045 122.214 119.950 0.365 0.000 2.802 116 F HA 0.166 4.684 4.527 -0.015 0.000 0.300 116 F C 2.264 178.298 175.800 0.389 0.000 1.168 116 F CA -0.042 58.174 58.000 0.359 0.000 1.433 116 F CB 0.033 39.173 39.000 0.234 0.000 1.115 116 F HN 0.259 nan 8.300 nan 0.000 0.582 117 R N 0.431 121.171 120.500 0.400 0.000 2.113 117 R HA -0.173 4.158 4.340 -0.015 0.000 0.244 117 R C 1.613 178.103 176.300 0.316 0.000 1.142 117 R CA 1.636 57.936 56.100 0.333 0.000 0.953 117 R CB -0.221 30.098 30.300 0.032 0.000 0.860 117 R HN 0.232 nan 8.270 nan 0.000 0.438 118 R N -0.792 119.810 120.500 0.170 0.000 2.388 118 R HA 0.053 4.384 4.340 -0.015 0.000 0.247 118 R C -0.380 176.097 176.300 0.295 0.000 0.931 118 R CA -0.352 55.791 56.100 0.073 0.000 1.082 118 R CB 0.199 30.431 30.300 -0.113 0.000 1.135 118 R HN 0.171 nan 8.270 nan 0.000 0.525 119 Y N 3.471 123.882 120.300 0.185 0.000 2.712 119 Y HA -0.013 4.528 4.550 -0.016 0.000 0.333 119 Y C -1.621 174.278 175.900 -0.002 0.000 1.225 119 Y CA -1.527 56.620 58.100 0.078 0.000 1.499 119 Y CB 0.811 39.392 38.460 0.203 0.000 1.288 119 Y HN -0.020 nan 8.280 nan 0.000 0.575 120 P HA 0.066 nan 4.420 nan 0.000 0.258 120 P C -0.504 176.181 177.300 -1.025 0.000 1.416 120 P CA 0.485 62.656 63.100 -1.548 0.000 0.927 120 P CB -0.368 29.869 31.700 -2.439 0.000 1.444 121 F N 0.745 120.618 119.950 -0.128 0.000 2.730 121 F HA 0.151 4.669 4.527 -0.016 0.000 0.295 121 F C 1.108 176.956 175.800 0.081 0.000 1.143 121 F CA -0.957 57.015 58.000 -0.047 0.000 1.367 121 F CB -0.247 38.697 39.000 -0.094 0.000 0.970 121 F HN -0.051 nan 8.300 nan 0.000 0.514 122 D N -0.616 119.859 120.400 0.125 0.000 2.312 122 D HA 0.324 4.954 4.640 -0.015 0.000 0.248 122 D C -0.253 176.154 176.300 0.178 0.000 1.086 122 D CA -0.200 53.893 54.000 0.155 0.000 0.948 122 D CB 1.872 42.765 40.800 0.156 0.000 1.162 122 D HN -0.089 nan 8.370 nan 0.000 0.446 123 S N -0.086 115.722 115.700 0.181 0.000 2.566 123 S HA 0.428 4.889 4.470 -0.015 0.000 0.298 123 S C -0.691 173.999 174.600 0.150 0.000 1.083 123 S CA -0.802 57.523 58.200 0.208 0.000 0.978 123 S CB 1.978 65.264 63.200 0.143 0.000 1.073 123 S HN 0.399 nan 8.310 nan 0.000 0.491 124 Q N 0.794 120.661 119.800 0.112 0.000 2.456 124 Q HA 0.506 4.837 4.340 -0.015 0.000 0.283 124 Q C -1.290 174.660 176.000 -0.085 0.000 1.084 124 Q CA -0.641 55.148 55.803 -0.023 0.000 0.801 124 Q CB 2.035 30.689 28.738 -0.139 0.000 1.434 124 Q HN 0.591 nan 8.270 nan 0.000 0.419 125 T N 1.810 116.303 114.554 -0.102 0.000 2.963 125 T HA 0.478 4.818 4.350 -0.015 0.000 0.343 125 T C 0.208 174.735 174.700 -0.287 0.000 1.146 125 T CA -0.411 61.578 62.100 -0.185 0.000 1.016 125 T CB 0.041 68.831 68.868 -0.130 0.000 1.046 125 T HN 0.226 nan 8.240 nan 0.000 0.496 126 L N 3.981 125.001 121.223 -0.338 0.000 2.397 126 L HA 0.438 4.769 4.340 -0.015 0.000 0.271 126 L C 0.630 177.306 176.870 -0.324 0.000 1.148 126 L CA -0.671 54.003 54.840 -0.277 0.000 0.825 126 L CB 0.401 42.116 42.059 -0.573 0.000 1.117 126 L HN 0.509 nan 8.230 nan 0.000 0.456 127 H N 3.588 122.690 119.070 0.054 0.000 2.569 127 H HA 0.562 5.108 4.556 -0.016 0.000 0.357 127 H C -0.727 174.597 175.328 -0.007 0.000 1.153 127 H CA -0.577 55.408 56.048 -0.105 0.000 1.193 127 H CB 2.728 32.243 29.762 -0.411 0.000 1.602 127 H HN 0.415 nan 8.280 nan 0.000 0.523 128 I N 3.427 124.043 120.570 0.076 0.000 2.476 128 I HA 0.111 4.272 4.170 -0.015 0.000 0.281 128 I C -1.126 175.117 176.117 0.210 0.000 1.040 128 I CA -0.570 60.865 61.300 0.224 0.000 1.094 128 I CB 0.899 39.114 38.000 0.358 0.000 1.219 128 I HN 0.372 nan 8.210 nan 0.000 0.450 129 Y N 6.157 126.690 120.300 0.387 0.000 2.367 129 Y HA 0.412 4.953 4.550 -0.016 0.000 0.342 129 Y C 0.162 176.202 175.900 0.233 0.000 0.979 129 Y CA -0.471 57.808 58.100 0.299 0.000 1.161 129 Y CB 0.957 39.537 38.460 0.200 0.000 1.155 129 Y HN 0.355 nan 8.280 nan 0.000 0.503 130 L N 5.340 126.746 121.223 0.304 0.000 2.326 130 L HA 0.499 4.829 4.340 -0.015 0.000 0.278 130 L C -0.408 176.480 176.870 0.030 0.000 1.092 130 L CA -0.476 54.362 54.840 -0.002 0.000 0.810 130 L CB 1.376 43.451 42.059 0.027 0.000 1.153 130 L HN 0.669 nan 8.230 nan 0.000 0.439 131 I N 2.845 123.362 120.570 -0.088 0.000 2.865 131 I HA 0.537 4.698 4.170 -0.015 0.000 0.302 131 I C -1.440 174.607 176.117 -0.117 0.000 1.140 131 I CA -0.591 60.678 61.300 -0.050 0.000 1.021 131 I CB 2.793 40.797 38.000 0.006 0.000 1.233 131 I HN 0.263 nan 8.210 nan 0.000 0.427 132 V N 6.541 126.390 119.914 -0.109 0.000 2.808 132 V HA 0.552 4.663 4.120 -0.015 0.000 0.308 132 V C -1.031 174.985 176.094 -0.130 0.000 1.099 132 V CA -0.496 61.728 62.300 -0.127 0.000 0.920 132 V CB 2.184 33.933 31.823 -0.123 0.000 1.014 132 V HN 0.782 nan 8.190 nan 0.000 0.425 133 R N 3.851 124.280 120.500 -0.119 0.000 2.346 133 R HA 0.620 4.951 4.340 -0.015 0.000 0.311 133 R C -0.220 176.029 176.300 -0.085 0.000 0.983 133 R CA -0.304 55.726 56.100 -0.117 0.000 0.880 133 R CB 1.478 31.718 30.300 -0.099 0.000 1.100 133 R HN 0.800 nan 8.270 nan 0.000 0.453 134 S N 2.856 118.502 115.700 -0.089 0.000 2.564 134 S HA 0.128 4.589 4.470 -0.015 0.000 0.278 134 S C 0.416 174.988 174.600 -0.046 0.000 1.333 134 S CA -0.830 57.333 58.200 -0.062 0.000 1.048 134 S CB 1.056 64.212 63.200 -0.074 0.000 0.900 134 S HN 0.480 nan 8.310 nan 0.000 0.505 135 V N 0.520 120.417 119.914 -0.028 0.000 3.403 135 V HA 0.315 4.426 4.120 -0.015 0.000 0.305 135 V C 1.362 177.433 176.094 -0.039 0.000 1.060 135 V CA -0.466 61.821 62.300 -0.021 0.000 1.053 135 V CB 0.473 32.299 31.823 0.004 0.000 1.198 135 V HN 0.874 nan 8.190 nan 0.000 0.447 136 D N 0.415 120.794 120.400 -0.035 0.000 2.117 136 D HA -0.165 4.466 4.640 -0.015 0.000 0.198 136 D C 2.005 178.275 176.300 -0.050 0.000 0.982 136 D CA 2.134 56.111 54.000 -0.039 0.000 0.828 136 D CB 0.064 40.845 40.800 -0.031 0.000 0.967 136 D HN 0.928 nan 8.370 nan 0.000 0.464 137 T N -0.948 113.568 114.554 -0.064 0.000 2.867 137 T HA -0.126 4.214 4.350 -0.015 0.000 0.268 137 T C 1.378 176.024 174.700 -0.091 0.000 1.057 137 T CA 0.559 62.610 62.100 -0.081 0.000 1.136 137 T CB 0.107 68.915 68.868 -0.100 0.000 0.874 137 T HN 0.308 nan 8.240 nan 0.000 0.466 138 R N -0.192 120.249 120.500 -0.099 0.000 2.692 138 R HA 0.412 4.743 4.340 -0.015 0.000 0.269 138 R C -2.080 174.172 176.300 -0.079 0.000 1.030 138 R CA -0.998 55.045 56.100 -0.095 0.000 0.882 138 R CB 0.756 30.984 30.300 -0.120 0.000 1.250 138 R HN -0.154 nan 8.270 nan 0.000 0.465 139 N N 2.037 120.697 118.700 -0.066 0.000 2.444 139 N HA 0.332 5.063 4.740 -0.015 0.000 0.271 139 N C -0.433 175.047 175.510 -0.049 0.000 1.069 139 N CA -0.172 52.844 53.050 -0.056 0.000 0.965 139 N CB 0.965 39.423 38.487 -0.049 0.000 1.092 139 N HN 0.420 nan 8.380 nan 0.000 0.476 140 I N 1.201 121.744 120.570 -0.044 0.000 2.377 140 I HA 0.404 4.565 4.170 -0.015 0.000 0.293 140 I C -0.161 175.938 176.117 -0.031 0.000 0.987 140 I CA -0.986 60.299 61.300 -0.025 0.000 1.185 140 I CB 1.663 39.661 38.000 -0.004 0.000 1.341 140 I HN -0.052 nan 8.210 nan 0.000 0.455 141 V N 6.931 126.840 119.914 -0.008 0.000 2.638 141 V HA 0.433 4.544 4.120 -0.015 0.000 0.306 141 V C -0.051 176.056 176.094 0.022 0.000 1.052 141 V CA -0.513 61.786 62.300 -0.001 0.000 0.885 141 V CB 2.640 34.464 31.823 0.002 0.000 0.999 141 V HN 0.507 nan 8.190 nan 0.000 0.424 142 L N 4.393 125.630 121.223 0.024 0.000 2.375 142 L HA 0.865 5.196 4.340 -0.015 0.000 0.271 142 L C 0.284 177.190 176.870 0.061 0.000 1.107 142 L CA -0.135 54.734 54.840 0.048 0.000 0.806 142 L CB 1.517 43.607 42.059 0.051 0.000 1.146 142 L HN 0.756 nan 8.230 nan 0.000 0.447 143 A N 2.122 124.990 122.820 0.080 0.000 2.556 143 A HA 0.727 5.038 4.320 -0.015 0.000 0.294 143 A C -1.200 176.439 177.584 0.091 0.000 1.091 143 A CA -0.490 51.590 52.037 0.071 0.000 0.704 143 A CB 1.840 20.881 19.000 0.069 0.000 1.300 143 A HN 0.319 nan 8.150 nan 0.000 0.406 144 V N 2.060 122.010 119.914 0.059 0.000 2.383 144 V HA 0.303 4.414 4.120 -0.015 0.000 0.275 144 V C -0.474 175.668 176.094 0.079 0.000 1.036 144 V CA -0.287 62.053 62.300 0.067 0.000 0.889 144 V CB 1.372 33.170 31.823 -0.041 0.000 0.985 144 V HN 0.851 nan 8.190 nan 0.000 0.459 145 D N 4.644 125.116 120.400 0.120 0.000 2.479 145 D HA 0.239 4.870 4.640 -0.015 0.000 0.218 145 D C 1.068 177.434 176.300 0.110 0.000 1.131 145 D CA -0.193 53.870 54.000 0.104 0.000 0.916 145 D CB 0.941 41.810 40.800 0.115 0.000 1.022 145 D HN 0.444 nan 8.370 nan 0.000 0.515 146 L N 2.424 123.692 121.223 0.076 0.000 2.189 146 L HA -0.178 4.153 4.340 -0.015 0.000 0.214 146 L C 2.007 178.936 176.870 0.099 0.000 1.097 146 L CA 0.970 55.854 54.840 0.074 0.000 0.764 146 L CB -0.194 41.889 42.059 0.040 0.000 0.900 146 L HN 0.367 nan 8.230 nan 0.000 0.436 147 E N 0.366 120.621 120.200 0.092 0.000 2.338 147 E HA -0.155 4.186 4.350 -0.015 0.000 0.197 147 E C 1.401 178.073 176.600 0.119 0.000 1.007 147 E CA 0.997 57.451 56.400 0.090 0.000 0.849 147 E CB 0.189 29.928 29.700 0.065 0.000 0.774 147 E HN 0.325 nan 8.360 nan 0.000 0.506 148 K N -0.699 119.794 120.400 0.154 0.000 2.438 148 K HA 0.212 4.522 4.320 -0.015 0.000 0.205 148 K C -1.012 175.777 176.600 0.314 0.000 1.033 148 K CA -0.160 56.245 56.287 0.198 0.000 1.089 148 K CB 1.715 34.311 32.500 0.160 0.000 0.857 148 K HN -0.124 nan 8.250 nan 0.000 0.522 149 V N 0.805 120.909 119.914 0.317 0.000 2.398 149 V HA 0.705 4.816 4.120 -0.015 0.000 0.286 149 V C 0.429 176.769 176.094 0.410 0.000 1.026 149 V CA -0.643 61.892 62.300 0.393 0.000 0.868 149 V CB 1.355 33.339 31.823 0.269 0.000 0.982 149 V HN 0.429 nan 8.190 nan 0.000 0.443 150 G N 4.238 113.355 108.800 0.529 0.000 2.427 150 G HA2 0.664 4.614 3.960 -0.015 0.000 0.306 150 G HA3 0.664 4.614 3.960 -0.015 0.000 0.306 150 G C -1.582 173.300 174.900 -0.031 0.000 1.280 150 G CA -0.505 44.822 45.100 0.378 0.000 0.837 150 G HN 0.811 nan 8.290 nan 0.000 0.482 151 K N -0.679 119.469 120.400 -0.421 0.000 2.562 151 K HA 0.492 4.802 4.320 -0.015 0.000 0.267 151 K C -1.195 175.091 176.600 -0.524 0.000 0.938 151 K CA -0.817 55.064 56.287 -0.677 0.000 0.840 151 K CB 1.909 34.224 32.500 -0.309 0.000 1.390 151 K HN 0.797 nan 8.250 nan 0.000 0.428 152 N N 0.785 119.228 118.700 -0.427 0.000 2.483 152 N HA 0.049 4.779 4.740 -0.015 0.000 0.269 152 N C 0.088 175.592 175.510 -0.010 0.000 1.209 152 N CA 0.007 53.038 53.050 -0.031 0.000 0.969 152 N CB 0.847 39.404 38.487 0.117 0.000 1.173 152 N HN 0.529 nan 8.380 nan 0.000 0.475 153 D N 0.182 120.610 120.400 0.047 0.000 2.149 153 D HA -0.155 4.475 4.640 -0.015 0.000 0.198 153 D C 0.363 176.686 176.300 0.037 0.000 0.990 153 D CA 1.314 55.339 54.000 0.040 0.000 0.839 153 D CB -0.218 40.610 40.800 0.047 0.000 0.948 153 D HN 0.648 nan 8.370 nan 0.000 0.460 154 D N 0.454 120.878 120.400 0.041 0.000 2.371 154 D HA -0.039 4.592 4.640 -0.015 0.000 0.221 154 D C 0.390 176.768 176.300 0.131 0.000 0.986 154 D CA 0.062 54.098 54.000 0.059 0.000 0.899 154 D CB 0.099 40.925 40.800 0.043 0.000 0.902 154 D HN 0.051 nan 8.370 nan 0.000 0.530 155 V N 2.937 122.892 119.914 0.068 0.000 2.420 155 V HA -0.013 4.098 4.120 -0.015 0.000 0.274 155 V C 0.057 176.227 176.094 0.127 0.000 1.003 155 V CA 0.077 62.406 62.300 0.047 0.000 1.092 155 V CB -1.275 30.495 31.823 -0.088 0.000 1.002 155 V HN 0.009 nan 8.190 nan 0.000 0.473 156 F N 5.268 125.204 119.950 -0.024 0.000 2.532 156 F HA 0.840 5.357 4.527 -0.016 0.000 0.321 156 F C -1.126 174.691 175.800 0.028 0.000 1.089 156 F CA -1.982 56.021 58.000 0.004 0.000 0.926 156 F CB 1.670 40.673 39.000 0.005 0.000 1.168 156 F HN 0.272 nan 8.300 nan 0.000 0.459 157 L N 4.097 125.271 121.223 -0.082 0.000 2.377 157 L HA 0.460 4.790 4.340 -0.015 0.000 0.270 157 L C -0.294 176.637 176.870 0.102 0.000 0.991 157 L CA -0.042 54.712 54.840 -0.143 0.000 0.851 157 L CB 1.226 43.217 42.059 -0.112 0.000 1.218 157 L HN 0.867 nan 8.230 nan 0.000 0.420 158 T N 4.285 118.876 114.554 0.061 0.000 2.718 158 T HA 0.275 4.615 4.350 -0.015 0.000 0.265 158 T C 1.232 176.101 174.700 0.282 0.000 1.014 158 T CA 1.376 63.615 62.100 0.231 0.000 1.172 158 T CB -0.143 68.844 68.868 0.199 0.000 1.007 158 T HN 1.201 nan 8.240 nan 0.000 0.500 159 G N 2.341 111.250 108.800 0.183 0.000 2.153 159 G HA2 -0.234 3.717 3.960 -0.015 0.000 0.252 159 G HA3 -0.234 3.717 3.960 -0.015 0.000 0.252 159 G C -0.241 174.559 174.900 -0.167 0.000 0.994 159 G CA -0.017 45.098 45.100 0.025 0.000 0.698 159 G HN 0.708 nan 8.290 nan 0.000 0.521 160 W N -0.549 120.783 121.300 0.053 0.000 3.033 160 W HA 0.619 5.270 4.660 -0.015 0.000 0.336 160 W C -0.722 175.811 176.519 0.023 0.000 1.173 160 W CA -0.878 56.486 57.345 0.031 0.000 1.185 160 W CB 1.384 30.843 29.460 -0.002 0.000 1.425 160 W HN -0.073 nan 8.180 nan 0.000 0.536 161 D N 1.919 122.492 120.400 0.287 0.000 2.308 161 D HA 0.402 5.033 4.640 -0.015 0.000 0.242 161 D C -0.633 175.757 176.300 0.151 0.000 1.059 161 D CA -0.399 53.703 54.000 0.170 0.000 0.830 161 D CB 1.871 42.740 40.800 0.115 0.000 1.161 161 D HN 0.170 nan 8.370 nan 0.000 0.494 162 I N 2.767 123.393 120.570 0.094 0.000 2.308 162 I HA 0.027 4.188 4.170 -0.015 0.000 0.293 162 I C 1.441 177.588 176.117 0.050 0.000 1.078 162 I CA -0.148 61.180 61.300 0.046 0.000 1.292 162 I CB 1.020 39.023 38.000 0.006 0.000 1.423 162 I HN 0.242 nan 8.210 nan 0.000 0.493 163 E N 3.265 123.494 120.200 0.050 0.000 2.021 163 E HA -0.019 4.321 4.350 -0.015 0.000 0.189 163 E C 0.262 176.890 176.600 0.046 0.000 0.980 163 E CA 0.928 57.357 56.400 0.049 0.000 0.803 163 E CB 0.287 30.016 29.700 0.048 0.000 0.766 163 E HN 0.703 nan 8.360 nan 0.000 0.449 164 S N -1.327 114.401 115.700 0.047 0.000 2.537 164 S HA 0.501 4.961 4.470 -0.015 0.000 0.271 164 S C -1.490 173.185 174.600 0.125 0.000 1.148 164 S CA -0.963 57.277 58.200 0.067 0.000 0.868 164 S CB 0.938 64.156 63.200 0.032 0.000 1.115 164 S HN 0.063 nan 8.310 nan 0.000 0.461 165 F N 2.978 122.918 119.950 -0.017 0.000 2.430 165 F HA 0.661 5.178 4.527 -0.016 0.000 0.362 165 F C -0.097 175.726 175.800 0.038 0.000 1.103 165 F CA 0.074 58.074 58.000 0.001 0.000 1.045 165 F CB 1.325 40.324 39.000 -0.001 0.000 1.276 165 F HN 0.994 nan 8.300 nan 0.000 0.444 166 T N 2.108 116.413 114.554 -0.414 0.000 2.916 166 T HA 0.935 5.276 4.350 -0.015 0.000 0.292 166 T C -0.909 173.487 174.700 -0.507 0.000 1.064 166 T CA -0.918 60.965 62.100 -0.361 0.000 1.011 166 T CB 1.789 70.551 68.868 -0.177 0.000 1.152 166 T HN 0.797 nan 8.240 nan 0.000 0.510 167 A N 0.979 123.527 122.820 -0.453 0.000 2.371 167 A HA 0.690 5.000 4.320 -0.015 0.000 0.311 167 A C -0.384 176.987 177.584 -0.355 0.000 1.068 167 A CA -0.864 50.799 52.037 -0.624 0.000 0.744 167 A CB 1.524 19.904 19.000 -1.034 0.000 1.239 167 A HN 0.892 nan 8.150 nan 0.000 0.435 168 V N 4.588 124.338 119.914 -0.274 0.000 2.381 168 V HA 0.054 4.165 4.120 -0.015 0.000 0.257 168 V C 1.857 177.878 176.094 -0.122 0.000 1.057 168 V CA 0.544 62.765 62.300 -0.133 0.000 1.013 168 V CB 0.089 31.884 31.823 -0.046 0.000 1.069 168 V HN 1.043 nan 8.190 nan 0.000 0.484 169 V N 2.452 122.306 119.914 -0.100 0.000 2.370 169 V HA -0.184 3.927 4.120 -0.015 0.000 0.252 169 V C 1.252 177.330 176.094 -0.028 0.000 1.068 169 V CA 1.558 63.819 62.300 -0.065 0.000 1.061 169 V CB -0.498 31.300 31.823 -0.042 0.000 0.656 169 V HN 0.656 nan 8.190 nan 0.000 0.455 170 K N 3.001 123.393 120.400 -0.014 0.000 2.267 170 K HA 0.404 4.715 4.320 -0.015 0.000 0.282 170 K C -2.323 174.292 176.600 0.026 0.000 1.078 170 K CA -2.414 53.878 56.287 0.009 0.000 0.903 170 K CB 0.764 33.270 32.500 0.011 0.000 1.111 170 K HN 0.418 nan 8.250 nan 0.000 0.475 171 P HA 0.099 nan 4.420 nan 0.000 0.274 171 P C -1.147 176.204 177.300 0.084 0.000 1.231 171 P CA -0.545 62.596 63.100 0.067 0.000 0.790 171 P CB 1.182 32.919 31.700 0.063 0.000 0.951 172 A N 2.897 125.792 122.820 0.126 0.000 2.391 172 A HA 0.284 4.594 4.320 -0.015 0.000 0.316 172 A C -0.009 177.739 177.584 0.273 0.000 1.381 172 A CA -0.486 51.646 52.037 0.158 0.000 0.998 172 A CB -0.861 18.215 19.000 0.126 0.000 1.147 172 A HN 0.435 nan 8.150 nan 0.000 0.545 173 N N 2.075 120.894 118.700 0.198 0.000 2.456 173 N HA 0.747 5.478 4.740 -0.015 0.000 0.288 173 N C -0.682 174.975 175.510 0.245 0.000 1.059 173 N CA 0.006 53.136 53.050 0.133 0.000 0.946 173 N CB 1.108 39.617 38.487 0.036 0.000 1.150 173 N HN 0.614 nan 8.380 nan 0.000 0.479 174 F N -1.608 118.331 119.950 -0.019 0.000 2.719 174 F HA 0.745 5.263 4.527 -0.015 0.000 0.309 174 F C -1.115 174.672 175.800 -0.022 0.000 1.138 174 F CA -1.601 56.386 58.000 -0.022 0.000 0.943 174 F CB 0.718 39.700 39.000 -0.030 0.000 1.304 174 F HN 0.363 nan 8.300 nan 0.000 0.445 175 A N 2.268 125.154 122.820 0.111 0.000 2.328 175 A HA 0.724 5.035 4.320 -0.015 0.000 0.284 175 A C -1.489 176.155 177.584 0.100 0.000 1.160 175 A CA -0.510 51.538 52.037 0.019 0.000 0.818 175 A CB 1.036 20.059 19.000 0.038 0.000 1.087 175 A HN 1.101 nan 8.150 nan 0.000 0.504 176 L N 1.664 122.886 121.223 -0.001 0.000 2.491 176 L HA 0.428 4.758 4.340 -0.015 0.000 0.267 176 L C 0.028 176.899 176.870 0.003 0.000 0.971 176 L CA 0.133 55.005 54.840 0.053 0.000 0.857 176 L CB 0.625 42.728 42.059 0.073 0.000 1.226 176 L HN 0.955 nan 8.230 nan 0.000 0.408 177 E N 3.308 123.518 120.200 0.016 0.000 2.252 177 E HA -0.295 4.046 4.350 -0.015 0.000 0.218 177 E C -0.218 176.376 176.600 -0.012 0.000 1.253 177 E CA 1.047 57.448 56.400 0.001 0.000 0.705 177 E CB -0.793 28.906 29.700 -0.002 0.000 1.172 177 E HN 0.959 nan 8.360 nan 0.000 0.369 178 D N -1.105 119.289 120.400 -0.010 0.000 2.983 178 D HA -0.226 4.405 4.640 -0.015 0.000 0.225 178 D C -0.323 175.957 176.300 -0.032 0.000 1.174 178 D CA 1.442 55.431 54.000 -0.017 0.000 0.831 178 D CB 0.025 40.817 40.800 -0.014 0.000 1.104 178 D HN 0.250 nan 8.370 nan 0.000 0.421 179 R N -0.243 120.227 120.500 -0.049 0.000 2.771 179 R HA 0.550 4.881 4.340 -0.015 0.000 0.274 179 R C -0.731 175.500 176.300 -0.116 0.000 0.987 179 R CA -1.044 55.013 56.100 -0.072 0.000 0.908 179 R CB 1.453 31.711 30.300 -0.070 0.000 1.213 179 R HN 0.087 nan 8.270 nan 0.000 0.468 180 L N 1.330 122.478 121.223 -0.126 0.000 2.367 180 L HA 0.235 4.566 4.340 -0.015 0.000 0.275 180 L C -0.328 176.386 176.870 -0.259 0.000 1.129 180 L CA 0.306 55.039 54.840 -0.178 0.000 0.839 180 L CB 0.571 42.557 42.059 -0.121 0.000 1.133 180 L HN 0.555 nan 8.230 nan 0.000 0.453 181 E N 2.604 122.527 120.200 -0.463 0.000 2.185 181 E HA 0.256 4.597 4.350 -0.015 0.000 0.261 181 E C -1.343 174.929 176.600 -0.547 0.000 0.879 181 E CA -0.309 55.744 56.400 -0.579 0.000 0.756 181 E CB 1.690 30.902 29.700 -0.813 0.000 1.152 181 E HN 0.499 nan 8.360 nan 0.000 0.416 182 S N 4.118 119.669 115.700 -0.248 0.000 2.422 182 S HA 0.283 4.744 4.470 -0.015 0.000 0.298 182 S C -0.800 173.798 174.600 -0.004 0.000 1.118 182 S CA -0.620 57.525 58.200 -0.092 0.000 1.083 182 S CB 0.173 63.341 63.200 -0.052 0.000 0.971 182 S HN 0.435 nan 8.310 nan 0.000 0.478 183 K N 5.759 126.227 120.400 0.113 0.000 2.323 183 K HA 0.536 4.847 4.320 -0.015 0.000 0.259 183 K C -1.293 175.427 176.600 0.200 0.000 0.947 183 K CA -0.684 55.717 56.287 0.190 0.000 0.819 183 K CB 0.822 33.511 32.500 0.315 0.000 1.109 183 K HN 0.567 nan 8.250 nan 0.000 0.429 184 L N 2.613 123.972 121.223 0.226 0.000 2.331 184 L HA 0.343 4.673 4.340 -0.015 0.000 0.275 184 L C -0.649 176.420 176.870 0.331 0.000 1.022 184 L CA -0.861 54.110 54.840 0.219 0.000 0.812 184 L CB 1.729 43.909 42.059 0.202 0.000 1.257 184 L HN 0.741 nan 8.230 nan 0.000 0.435 185 D N 1.712 122.227 120.400 0.192 0.000 2.453 185 D HA 0.218 4.849 4.640 -0.015 0.000 0.238 185 D C -1.214 175.051 176.300 -0.059 0.000 1.088 185 D CA -0.214 53.870 54.000 0.140 0.000 0.854 185 D CB 0.491 41.437 40.800 0.242 0.000 1.076 185 D HN 0.129 nan 8.370 nan 0.000 0.533 186 Y N 2.006 122.284 120.300 -0.037 0.000 2.313 186 Y HA 0.296 4.837 4.550 -0.016 0.000 0.332 186 Y C 0.568 176.394 175.900 -0.123 0.000 1.071 186 Y CA -0.307 57.735 58.100 -0.097 0.000 1.169 186 Y CB 1.241 39.748 38.460 0.078 0.000 1.192 186 Y HN 0.147 nan 8.280 nan 0.000 0.487 187 Q N 4.129 123.841 119.800 -0.147 0.000 2.325 187 Q HA 0.398 4.728 4.340 -0.015 0.000 0.270 187 Q C -1.565 174.416 176.000 -0.033 0.000 1.020 187 Q CA -1.099 54.590 55.803 -0.190 0.000 0.785 187 Q CB 2.571 31.158 28.738 -0.253 0.000 1.259 187 Q HN 0.479 nan 8.270 nan 0.000 0.452 188 L N 3.002 124.233 121.223 0.013 0.000 2.264 188 L HA 0.382 4.712 4.340 -0.015 0.000 0.287 188 L C -0.761 176.032 176.870 -0.128 0.000 1.039 188 L CA -0.082 54.785 54.840 0.044 0.000 0.829 188 L CB 0.804 42.819 42.059 -0.072 0.000 1.211 188 L HN 0.482 nan 8.230 nan 0.000 0.427 189 R N 5.850 126.311 120.500 -0.064 0.000 2.221 189 R HA 0.696 5.027 4.340 -0.015 0.000 0.327 189 R C -0.692 175.587 176.300 -0.036 0.000 1.033 189 R CA -0.280 55.783 56.100 -0.062 0.000 0.887 189 R CB 0.782 31.067 30.300 -0.025 0.000 1.057 189 R HN 0.769 nan 8.270 nan 0.000 0.455 190 I N -0.911 119.643 120.570 -0.027 0.000 2.969 190 I HA 0.637 4.798 4.170 -0.015 0.000 0.307 190 I C -0.797 175.467 176.117 0.246 0.000 1.149 190 I CA -0.926 60.419 61.300 0.075 0.000 1.008 190 I CB 2.646 40.608 38.000 -0.064 0.000 1.232 190 I HN 0.482 nan 8.210 nan 0.000 0.435 191 S N 2.261 118.179 115.700 0.363 0.000 2.614 191 S HA 0.519 4.980 4.470 -0.015 0.000 0.288 191 S C -0.593 174.156 174.600 0.247 0.000 1.137 191 S CA -0.914 57.481 58.200 0.326 0.000 0.992 191 S CB 1.751 65.070 63.200 0.198 0.000 1.026 191 S HN 0.905 nan 8.310 nan 0.000 0.486 192 R N 1.793 122.249 120.500 -0.073 0.000 2.570 192 R HA 0.061 4.392 4.340 -0.015 0.000 0.277 192 R C -0.335 175.803 176.300 -0.269 0.000 1.039 192 R CA 0.131 55.816 56.100 -0.691 0.000 1.065 192 R CB 0.289 30.022 30.300 -0.945 0.000 0.964 192 R HN 0.745 nan 8.270 nan 0.000 0.428 193 Q N 4.754 124.370 119.800 -0.306 0.000 2.452 193 Q HA 0.010 4.341 4.340 -0.015 0.000 0.230 193 Q C -0.109 175.800 176.000 -0.152 0.000 1.180 193 Q CA -0.198 55.480 55.803 -0.207 0.000 0.914 193 Q CB 0.293 28.945 28.738 -0.143 0.000 1.408 193 Q HN 0.709 nan 8.270 nan 0.000 0.520 194 Y N -0.203 120.066 120.300 -0.052 0.000 2.571 194 Y HA -0.140 4.400 4.550 -0.016 0.000 0.294 194 Y C 1.421 177.401 175.900 0.132 0.000 1.141 194 Y CA -0.065 57.982 58.100 -0.089 0.000 1.308 194 Y CB -0.399 37.852 38.460 -0.350 0.000 1.002 194 Y HN 0.522 nan 8.280 nan 0.000 0.551 195 F N 2.843 122.618 119.950 -0.293 0.000 2.039 195 F HA -0.424 4.093 4.527 -0.015 0.000 0.296 195 F C 2.703 178.498 175.800 -0.007 0.000 1.119 195 F CA 3.059 60.979 58.000 -0.134 0.000 1.211 195 F CB -0.917 37.962 39.000 -0.201 0.000 0.956 195 F HN 0.230 nan 8.300 nan 0.000 0.496 196 S N -1.142 114.659 115.700 0.169 0.000 2.419 196 S HA -0.273 4.188 4.470 -0.015 0.000 0.235 196 S C 1.825 176.302 174.600 -0.205 0.000 1.019 196 S CA 1.358 59.547 58.200 -0.020 0.000 0.982 196 S CB -1.489 61.678 63.200 -0.056 0.000 0.789 196 S HN 0.595 nan 8.310 nan 0.000 0.490 197 Y N 1.620 121.852 120.300 -0.115 0.000 2.352 197 Y HA 0.066 4.606 4.550 -0.016 0.000 0.292 197 Y C 2.172 177.989 175.900 -0.138 0.000 1.136 197 Y CA 0.699 58.717 58.100 -0.136 0.000 1.227 197 Y CB -0.604 37.717 38.460 -0.232 0.000 0.991 197 Y HN 0.245 nan 8.280 nan 0.000 0.545 198 I N 0.689 121.239 120.570 -0.033 0.000 2.090 198 I HA -0.229 3.932 4.170 -0.015 0.000 0.236 198 I C -0.433 175.577 176.117 -0.177 0.000 1.064 198 I CA 1.293 62.527 61.300 -0.110 0.000 1.324 198 I CB -1.447 36.459 38.000 -0.157 0.000 1.044 198 I HN 0.084 nan 8.210 nan 0.000 0.399 199 P HA -0.022 nan 4.420 nan 0.000 0.231 199 P C 0.707 177.954 177.300 -0.087 0.000 1.168 199 P CA 1.278 64.294 63.100 -0.140 0.000 0.779 199 P CB -0.037 31.596 31.700 -0.113 0.000 0.844 200 N N -0.484 118.164 118.700 -0.087 0.000 2.402 200 N HA 0.116 4.847 4.740 -0.015 0.000 0.174 200 N C 1.714 177.231 175.510 0.012 0.000 1.027 200 N CA 0.873 53.906 53.050 -0.028 0.000 0.891 200 N CB 0.411 38.860 38.487 -0.062 0.000 1.016 200 N HN 0.261 nan 8.380 nan 0.000 0.439 201 I N -0.341 120.190 120.570 -0.066 0.000 3.878 201 I HA 0.117 4.278 4.170 -0.015 0.000 0.273 201 I C 1.759 177.690 176.117 -0.310 0.000 1.165 201 I CA -0.013 61.212 61.300 -0.125 0.000 1.360 201 I CB 0.276 38.318 38.000 0.069 0.000 1.539 201 I HN -0.176 nan 8.210 nan 0.000 0.447 202 I N 1.444 121.901 120.570 -0.188 0.000 2.058 202 I HA -0.307 3.854 4.170 -0.015 0.000 0.235 202 I C 2.457 178.348 176.117 -0.377 0.000 1.053 202 I CA 1.878 63.051 61.300 -0.211 0.000 1.313 202 I CB -0.536 37.417 38.000 -0.077 0.000 1.039 202 I HN 0.152 nan 8.210 nan 0.000 0.396 203 L N 0.290 121.258 121.223 -0.425 0.000 1.989 203 L HA -0.164 4.166 4.340 -0.015 0.000 0.211 203 L C -0.183 176.116 176.870 -0.951 0.000 1.071 203 L CA 1.729 56.118 54.840 -0.751 0.000 0.749 203 L CB -2.214 39.423 42.059 -0.702 0.000 0.890 203 L HN 0.194 nan 8.230 nan 0.000 0.431 204 P HA -0.229 nan 4.420 nan 0.000 0.215 204 P C 1.848 178.817 177.300 -0.552 0.000 1.153 204 P CA 1.634 64.501 63.100 -0.389 0.000 0.853 204 P CB -0.035 31.513 31.700 -0.254 0.000 0.788 205 M N -1.378 117.742 119.600 -0.799 0.000 2.117 205 M HA -0.144 4.326 4.480 -0.015 0.000 0.262 205 M C 1.816 177.810 176.300 -0.511 0.000 1.065 205 M CA 1.782 56.702 55.300 -0.634 0.000 1.114 205 M CB -0.509 31.771 32.600 -0.532 0.000 1.361 205 M HN -0.126 nan 8.290 nan 0.000 0.408 206 L N -0.758 120.071 121.223 -0.657 0.000 2.027 206 L HA -0.183 4.147 4.340 -0.015 0.000 0.206 206 L C 2.313 178.499 176.870 -1.140 0.000 1.074 206 L CA 0.953 55.184 54.840 -1.015 0.000 0.745 206 L CB -0.811 40.709 42.059 -0.898 0.000 0.898 206 L HN 0.208 nan 8.230 nan 0.000 0.433 207 F N 0.900 120.472 119.950 -0.631 0.000 2.065 207 F HA -0.269 4.249 4.527 -0.015 0.000 0.298 207 F C 2.515 178.123 175.800 -0.320 0.000 1.112 207 F CA 1.644 59.429 58.000 -0.358 0.000 1.212 207 F CB -1.203 37.690 39.000 -0.178 0.000 0.975 207 F HN 0.089 nan 8.300 nan 0.000 0.476 208 I N -1.808 118.713 120.570 -0.081 0.000 2.286 208 I HA -0.202 3.959 4.170 -0.015 0.000 0.248 208 I C 2.294 178.313 176.117 -0.164 0.000 1.115 208 I CA 1.382 62.651 61.300 -0.052 0.000 1.392 208 I CB -0.964 37.070 38.000 0.056 0.000 1.065 208 I HN 0.129 nan 8.210 nan 0.000 0.418 209 L N 0.391 121.357 121.223 -0.428 0.000 2.027 209 L HA -0.082 4.249 4.340 -0.015 0.000 0.206 209 L C 2.273 178.562 176.870 -0.968 0.000 1.074 209 L CA 1.852 56.215 54.840 -0.795 0.000 0.745 209 L CB -0.699 40.706 42.059 -1.089 0.000 0.898 209 L HN 0.118 nan 8.230 nan 0.000 0.433 210 F N 0.013 119.491 119.950 -0.788 0.000 2.134 210 F HA -0.161 4.357 4.527 -0.015 0.000 0.299 210 F C 2.470 178.109 175.800 -0.269 0.000 1.097 210 F CA 1.037 58.697 58.000 -0.566 0.000 1.264 210 F CB -1.212 37.646 39.000 -0.237 0.000 1.001 210 F HN 0.062 nan 8.300 nan 0.000 0.479 211 I N 0.095 120.647 120.570 -0.031 0.000 2.264 211 I HA -0.349 3.811 4.170 -0.015 0.000 0.248 211 I C 2.649 178.735 176.117 -0.051 0.000 1.111 211 I CA 1.686 62.972 61.300 -0.024 0.000 1.382 211 I CB -0.595 37.391 38.000 -0.024 0.000 1.060 211 I HN 0.204 nan 8.210 nan 0.000 0.418 212 S N 0.384 116.000 115.700 -0.141 0.000 2.383 212 S HA -0.218 4.243 4.470 -0.015 0.000 0.229 212 S C 1.705 176.230 174.600 -0.125 0.000 1.030 212 S CA 0.872 58.988 58.200 -0.140 0.000 1.002 212 S CB -0.672 62.385 63.200 -0.238 0.000 0.829 212 S HN 0.483 nan 8.310 nan 0.000 0.467 213 W N 3.010 124.170 121.300 -0.234 0.000 2.611 213 W HA 0.105 4.756 4.660 -0.015 0.000 0.251 213 W C 2.717 179.188 176.519 -0.081 0.000 1.265 213 W CA 0.904 58.080 57.345 -0.283 0.000 1.295 213 W CB -1.824 27.724 29.460 0.147 0.000 1.129 213 W HN 0.664 nan 8.180 nan 0.000 0.630 214 T N -2.492 112.164 114.554 0.171 0.000 3.007 214 T HA 0.029 4.369 4.350 -0.015 0.000 0.270 214 T C 1.906 176.708 174.700 0.170 0.000 1.107 214 T CA 1.197 63.430 62.100 0.221 0.000 1.118 214 T CB -0.329 68.588 68.868 0.082 0.000 0.889 214 T HN 0.016 nan 8.240 nan 0.000 0.506 215 A N 0.589 123.351 122.820 -0.096 0.000 2.172 215 A HA 0.220 4.530 4.320 -0.015 0.000 0.216 215 A C 1.521 179.025 177.584 -0.133 0.000 1.154 215 A CA 0.512 52.455 52.037 -0.158 0.000 0.701 215 A CB -1.004 17.831 19.000 -0.275 0.000 0.789 215 A HN 0.552 nan 8.150 nan 0.000 0.465 216 F N -2.339 117.623 119.950 0.021 0.000 2.811 216 F HA 0.055 4.573 4.527 -0.016 0.000 0.301 216 F C 1.183 176.714 175.800 -0.449 0.000 1.151 216 F CA -0.361 57.457 58.000 -0.304 0.000 1.412 216 F CB -0.200 38.444 39.000 -0.594 0.000 1.113 216 F HN 0.457 nan 8.300 nan 0.000 0.579 217 W N -0.080 121.286 121.300 0.110 0.000 2.506 217 W HA 0.393 5.043 4.660 -0.016 0.000 0.394 217 W C 0.315 176.860 176.519 0.043 0.000 0.920 217 W CA -0.150 57.237 57.345 0.071 0.000 2.221 217 W CB 0.416 29.912 29.460 0.059 0.000 1.197 217 W HN -0.203 nan 8.180 nan 0.000 0.627 218 S N -0.119 115.683 115.700 0.169 0.000 2.540 218 S HA 0.385 4.846 4.470 -0.015 0.000 0.275 218 S C 0.738 175.391 174.600 0.088 0.000 1.123 218 S CA -0.177 58.093 58.200 0.116 0.000 0.907 218 S CB 1.504 64.760 63.200 0.093 0.000 1.081 218 S HN 0.073 nan 8.310 nan 0.000 0.476 219 T N 0.183 114.788 114.554 0.085 0.000 3.040 219 T HA 0.226 4.567 4.350 -0.015 0.000 0.250 219 T C 0.798 175.568 174.700 0.116 0.000 1.058 219 T CA 0.022 62.174 62.100 0.087 0.000 0.988 219 T CB 0.060 68.967 68.868 0.064 0.000 0.993 219 T HN 0.468 nan 8.240 nan 0.000 0.519 220 S N 1.323 117.087 115.700 0.106 0.000 2.416 220 S HA 0.213 4.673 4.470 -0.015 0.000 0.302 220 S C 0.765 175.448 174.600 0.139 0.000 1.120 220 S CA -0.837 57.431 58.200 0.112 0.000 1.067 220 S CB -0.268 62.973 63.200 0.067 0.000 1.057 220 S HN 0.396 nan 8.310 nan 0.000 0.518 221 Y N 5.349 125.676 120.300 0.045 0.000 2.128 221 Y HA -0.187 4.354 4.550 -0.015 0.000 0.284 221 Y C 2.189 178.055 175.900 -0.057 0.000 1.154 221 Y CA 2.492 60.580 58.100 -0.020 0.000 1.149 221 Y CB -0.241 38.134 38.460 -0.141 0.000 0.976 221 Y HN 0.784 nan 8.280 nan 0.000 0.505 222 E N 0.330 120.488 120.200 -0.071 0.000 2.118 222 E HA -0.232 4.109 4.350 -0.015 0.000 0.195 222 E C 2.320 178.841 176.600 -0.132 0.000 0.992 222 E CA 1.388 57.696 56.400 -0.153 0.000 0.804 222 E CB -1.138 28.534 29.700 -0.047 0.000 0.741 222 E HN 0.550 nan 8.360 nan 0.000 0.458 223 A N 1.737 124.519 122.820 -0.064 0.000 1.929 223 A HA -0.125 4.185 4.320 -0.015 0.000 0.216 223 A C 1.992 179.533 177.584 -0.072 0.000 1.176 223 A CA 1.251 53.258 52.037 -0.049 0.000 0.628 223 A CB -0.359 18.635 19.000 -0.010 0.000 0.816 223 A HN 0.132 nan 8.150 nan 0.000 0.444 224 N N 0.367 119.019 118.700 -0.081 0.000 2.058 224 N HA -0.120 4.611 4.740 -0.015 0.000 0.191 224 N C 1.701 177.121 175.510 -0.150 0.000 1.037 224 N CA 1.535 54.529 53.050 -0.094 0.000 0.848 224 N CB -0.821 37.641 38.487 -0.041 0.000 1.021 224 N HN 0.189 nan 8.380 nan 0.000 0.422 225 V N 1.339 121.084 119.914 -0.282 0.000 2.324 225 V HA -0.265 3.846 4.120 -0.015 0.000 0.250 225 V C 2.168 178.164 176.094 -0.163 0.000 1.060 225 V CA 1.938 64.055 62.300 -0.304 0.000 1.042 225 V CB -0.871 30.627 31.823 -0.542 0.000 0.650 225 V HN 0.398 nan 8.190 nan 0.000 0.450 226 T N -0.058 114.414 114.554 -0.137 0.000 2.674 226 T HA -0.147 4.194 4.350 -0.015 0.000 0.265 226 T C 1.868 176.537 174.700 -0.051 0.000 1.039 226 T CA 1.648 63.700 62.100 -0.080 0.000 1.150 226 T CB -0.302 68.525 68.868 -0.068 0.000 0.864 226 T HN 0.286 nan 8.240 nan 0.000 0.427 227 L N 0.688 121.880 121.223 -0.051 0.000 1.990 227 L HA -0.146 4.185 4.340 -0.015 0.000 0.213 227 L C 2.651 179.520 176.870 -0.003 0.000 1.072 227 L CA 1.273 56.094 54.840 -0.032 0.000 0.755 227 L CB -0.563 41.468 42.059 -0.047 0.000 0.889 227 L HN 0.169 nan 8.230 nan 0.000 0.432 228 V N -1.449 118.460 119.914 -0.007 0.000 2.323 228 V HA -0.200 3.910 4.120 -0.015 0.000 0.244 228 V C 2.302 178.465 176.094 0.114 0.000 1.041 228 V CA 1.266 63.612 62.300 0.076 0.000 1.025 228 V CB -0.176 31.671 31.823 0.041 0.000 0.656 228 V HN 0.175 nan 8.190 nan 0.000 0.451 229 V N 0.004 119.936 119.914 0.030 0.000 2.261 229 V HA -0.245 3.866 4.120 -0.015 0.000 0.246 229 V C 2.641 178.730 176.094 -0.009 0.000 1.047 229 V CA 2.399 64.705 62.300 0.010 0.000 1.015 229 V CB -0.709 31.105 31.823 -0.016 0.000 0.642 229 V HN 0.535 nan 8.190 nan 0.000 0.446 230 S N 0.477 116.172 115.700 -0.008 0.000 2.359 230 S HA -0.254 4.207 4.470 -0.015 0.000 0.223 230 S C 2.196 176.791 174.600 -0.008 0.000 1.039 230 S CA 2.246 60.439 58.200 -0.012 0.000 1.042 230 S CB -0.617 62.577 63.200 -0.010 0.000 0.915 230 S HN 0.886 nan 8.310 nan 0.000 0.439 231 T N 1.040 115.613 114.554 0.033 0.000 2.833 231 T HA -0.045 4.296 4.350 -0.015 0.000 0.269 231 T C 1.755 176.385 174.700 -0.117 0.000 1.054 231 T CA 1.176 63.317 62.100 0.068 0.000 1.135 231 T CB -0.577 68.406 68.868 0.191 0.000 0.869 231 T HN 0.222 nan 8.240 nan 0.000 0.466 232 L N 0.810 121.847 121.223 -0.310 0.000 2.083 232 L HA 0.144 4.474 4.340 -0.015 0.000 0.209 232 L C 2.312 178.994 176.870 -0.312 0.000 1.083 232 L CA 1.347 55.758 54.840 -0.715 0.000 0.752 232 L CB -0.674 41.133 42.059 -0.419 0.000 0.899 232 L HN 0.309 nan 8.230 nan 0.000 0.433 233 I N -0.419 120.067 120.570 -0.139 0.000 2.179 233 I HA -0.290 3.871 4.170 -0.015 0.000 0.242 233 I C 2.576 178.654 176.117 -0.066 0.000 1.088 233 I CA 1.250 62.508 61.300 -0.070 0.000 1.357 233 I CB -0.560 37.414 38.000 -0.042 0.000 1.051 233 I HN 0.366 nan 8.210 nan 0.000 0.409 234 A N -0.241 122.553 122.820 -0.044 0.000 1.972 234 A HA -0.313 3.997 4.320 -0.015 0.000 0.219 234 A C 2.135 179.770 177.584 0.085 0.000 1.169 234 A CA 2.133 54.173 52.037 0.006 0.000 0.635 234 A CB -0.978 18.073 19.000 0.084 0.000 0.810 234 A HN 0.563 nan 8.150 nan 0.000 0.446 235 H N -0.392 118.620 119.070 -0.096 0.000 2.357 235 H HA 0.020 4.567 4.556 -0.015 0.000 0.301 235 H C 1.738 177.008 175.328 -0.097 0.000 1.082 235 H CA 1.823 57.799 56.048 -0.119 0.000 1.342 235 H CB -0.224 29.251 29.762 -0.479 0.000 1.389 235 H HN 0.408 nan 8.280 nan 0.000 0.511 236 I N 0.402 120.909 120.570 -0.105 0.000 2.208 236 I HA -0.325 3.836 4.170 -0.015 0.000 0.245 236 I C 2.704 178.787 176.117 -0.058 0.000 1.097 236 I CA 1.147 62.443 61.300 -0.007 0.000 1.363 236 I CB -0.487 37.553 38.000 0.067 0.000 1.051 236 I HN 0.468 nan 8.210 nan 0.000 0.413 237 A N 0.684 123.437 122.820 -0.112 0.000 1.865 237 A HA -0.241 4.070 4.320 -0.015 0.000 0.217 237 A C 2.111 179.546 177.584 -0.248 0.000 1.191 237 A CA 1.760 53.678 52.037 -0.199 0.000 0.623 237 A CB -1.097 17.727 19.000 -0.294 0.000 0.826 237 A HN 0.333 nan 8.150 nan 0.000 0.444 238 F N 0.427 120.284 119.950 -0.154 0.000 2.134 238 F HA -0.186 4.332 4.527 -0.016 0.000 0.299 238 F C 2.366 178.074 175.800 -0.155 0.000 1.097 238 F CA 1.613 59.519 58.000 -0.157 0.000 1.264 238 F CB -0.612 38.273 39.000 -0.192 0.000 1.001 238 F HN 0.338 nan 8.300 nan 0.000 0.479 239 N N 1.238 119.897 118.700 -0.069 0.000 2.043 239 N HA -0.215 4.516 4.740 -0.015 0.000 0.193 239 N C 1.856 177.379 175.510 0.021 0.000 1.037 239 N CA 1.860 54.898 53.050 -0.020 0.000 0.851 239 N CB -0.572 37.942 38.487 0.045 0.000 1.027 239 N HN 0.311 nan 8.380 nan 0.000 0.422 240 I N 0.128 120.698 120.570 -0.000 0.000 2.151 240 I HA -0.283 3.877 4.170 -0.015 0.000 0.243 240 I C 2.282 178.390 176.117 -0.015 0.000 1.080 240 I CA 0.840 62.134 61.300 -0.010 0.000 1.339 240 I CB -0.352 37.632 38.000 -0.026 0.000 1.039 240 I HN 0.205 nan 8.210 nan 0.000 0.409 241 L N 0.434 121.640 121.223 -0.028 0.000 2.012 241 L HA -0.190 4.141 4.340 -0.015 0.000 0.210 241 L C 2.366 179.263 176.870 0.045 0.000 1.073 241 L CA 1.830 56.664 54.840 -0.010 0.000 0.748 241 L CB -0.486 41.550 42.059 -0.039 0.000 0.891 241 L HN -0.020 nan 8.230 nan 0.000 0.431 242 V N 0.627 120.589 119.914 0.079 0.000 2.270 242 V HA -0.280 3.830 4.120 -0.015 0.000 0.245 242 V C 2.616 178.731 176.094 0.035 0.000 1.043 242 V CA 1.915 64.283 62.300 0.115 0.000 1.014 242 V CB -0.860 31.052 31.823 0.149 0.000 0.645 242 V HN 0.751 nan 8.190 nan 0.000 0.447 243 E N 1.185 121.386 120.200 0.002 0.000 2.204 243 E HA -0.261 4.080 4.350 -0.015 0.000 0.195 243 E C 1.987 178.548 176.600 -0.066 0.000 0.990 243 E CA 1.857 58.227 56.400 -0.049 0.000 0.821 243 E CB -0.612 29.068 29.700 -0.034 0.000 0.750 243 E HN 0.711 nan 8.360 nan 0.000 0.477 244 T N -1.188 113.346 114.554 -0.034 0.000 2.915 244 T HA -0.053 4.288 4.350 -0.015 0.000 0.269 244 T C 1.581 176.262 174.700 -0.032 0.000 1.071 244 T CA 0.972 63.052 62.100 -0.033 0.000 1.132 244 T CB -0.224 68.633 68.868 -0.018 0.000 0.878 244 T HN 0.052 nan 8.240 nan 0.000 0.479 245 N N 0.731 119.421 118.700 -0.016 0.000 2.322 245 N HA 0.324 5.055 4.740 -0.015 0.000 0.194 245 N C -0.270 175.189 175.510 -0.085 0.000 1.126 245 N CA 0.118 53.175 53.050 0.011 0.000 0.845 245 N CB 0.159 38.711 38.487 0.108 0.000 0.976 245 N HN 0.499 nan 8.380 nan 0.000 0.475 246 L N 0.870 121.966 121.223 -0.211 0.000 2.371 246 L HA 0.515 4.846 4.340 -0.015 0.000 0.262 246 L C -2.348 174.280 176.870 -0.402 0.000 1.006 246 L CA -1.868 52.698 54.840 -0.456 0.000 0.818 246 L CB 2.842 44.546 42.059 -0.593 0.000 1.354 246 L HN -0.168 nan 8.230 nan 0.000 0.415 247 P HA 0.183 nan 4.420 nan 0.000 0.278 247 P C -1.407 175.698 177.300 -0.326 0.000 1.258 247 P CA -0.679 62.219 63.100 -0.337 0.000 0.811 247 P CB 0.712 32.251 31.700 -0.268 0.000 1.063 248 K N 0.751 121.025 120.400 -0.210 0.000 2.315 248 K HA 0.237 4.547 4.320 -0.015 0.000 0.291 248 K C 0.443 176.909 176.600 -0.223 0.000 1.074 248 K CA -0.042 56.128 56.287 -0.195 0.000 0.936 248 K CB -0.233 32.189 32.500 -0.130 0.000 1.049 248 K HN 0.488 nan 8.250 nan 0.000 0.471 249 T N -0.030 114.327 114.554 -0.328 0.000 2.882 249 T HA 0.283 4.623 4.350 -0.015 0.000 0.287 249 T C -1.371 173.088 174.700 -0.401 0.000 0.992 249 T CA -1.715 60.078 62.100 -0.512 0.000 1.076 249 T CB 1.324 69.579 68.868 -1.023 0.000 0.961 249 T HN 0.335 nan 8.240 nan 0.000 0.490 250 P HA 0.149 nan 4.420 nan 0.000 0.249 250 P C -0.488 176.810 177.300 -0.003 0.000 1.229 250 P CA 0.073 63.118 63.100 -0.091 0.000 0.788 250 P CB -0.371 31.337 31.700 0.014 0.000 1.072 251 Y N -2.650 117.675 120.300 0.042 0.000 2.587 251 Y HA 0.747 5.288 4.550 -0.016 0.000 0.337 251 Y C 0.082 176.035 175.900 0.088 0.000 1.065 251 Y CA -2.386 55.748 58.100 0.058 0.000 1.126 251 Y CB 0.447 38.950 38.460 0.071 0.000 1.279 251 Y HN -0.371 nan 8.280 nan 0.000 0.489 252 M N 3.008 122.812 119.600 0.340 0.000 2.180 252 M HA 0.330 4.801 4.480 -0.015 0.000 0.358 252 M C -0.180 176.448 176.300 0.547 0.000 1.233 252 M CA -0.079 55.414 55.300 0.323 0.000 1.114 252 M CB 0.912 33.690 32.600 0.296 0.000 1.594 252 M HN 0.910 nan 8.290 nan 0.000 0.467 253 T N 1.841 116.623 114.554 0.380 0.000 2.918 253 T HA 0.239 4.579 4.350 -0.015 0.000 0.283 253 T C 0.827 175.544 174.700 0.028 0.000 1.001 253 T CA -0.499 61.823 62.100 0.370 0.000 1.041 253 T CB 0.527 69.560 68.868 0.275 0.000 1.028 253 T HN 0.729 nan 8.240 nan 0.000 0.511 254 Y N 1.925 121.962 120.300 -0.438 0.000 2.097 254 Y HA -0.194 4.347 4.550 -0.015 0.000 0.282 254 Y C 2.636 178.354 175.900 -0.303 0.000 1.152 254 Y CA 2.292 59.808 58.100 -0.973 0.000 1.136 254 Y CB -0.848 37.277 38.460 -0.558 0.000 0.975 254 Y HN 0.784 nan 8.280 nan 0.000 0.498 255 T N -0.077 114.399 114.554 -0.129 0.000 2.652 255 T HA -0.199 4.142 4.350 -0.015 0.000 0.267 255 T C 1.952 176.632 174.700 -0.035 0.000 1.039 255 T CA 1.542 63.598 62.100 -0.073 0.000 1.153 255 T CB -1.177 67.795 68.868 0.174 0.000 0.863 255 T HN 0.647 nan 8.240 nan 0.000 0.428 256 G N 1.253 110.072 108.800 0.032 0.000 2.476 256 G HA2 -0.133 3.817 3.960 -0.015 0.000 0.218 256 G HA3 -0.133 3.817 3.960 -0.015 0.000 0.218 256 G C 1.831 176.815 174.900 0.140 0.000 1.164 256 G CA 1.159 46.311 45.100 0.087 0.000 0.768 256 G HN 0.603 nan 8.290 nan 0.000 0.560 257 A N 0.943 123.810 122.820 0.079 0.000 1.851 257 A HA -0.049 4.261 4.320 -0.015 0.000 0.216 257 A C 2.434 180.119 177.584 0.169 0.000 1.195 257 A CA 1.600 53.732 52.037 0.158 0.000 0.622 257 A CB -0.529 18.533 19.000 0.104 0.000 0.831 257 A HN 0.382 nan 8.150 nan 0.000 0.444 258 I N 0.142 120.693 120.570 -0.033 0.000 2.091 258 I HA -0.317 3.843 4.170 -0.015 0.000 0.239 258 I C 2.392 178.608 176.117 0.164 0.000 1.061 258 I CA 1.595 62.886 61.300 -0.015 0.000 1.317 258 I CB -0.478 37.395 38.000 -0.211 0.000 1.031 258 I HN 0.340 nan 8.210 nan 0.000 0.401 259 I N 0.260 120.951 120.570 0.201 0.000 2.145 259 I HA -0.365 3.796 4.170 -0.015 0.000 0.244 259 I C 2.646 179.102 176.117 0.566 0.000 1.075 259 I CA 2.090 63.605 61.300 0.359 0.000 1.332 259 I CB -0.872 37.285 38.000 0.262 0.000 1.033 259 I HN 0.243 nan 8.210 nan 0.000 0.410 260 F N 1.281 121.460 119.950 0.380 0.000 2.113 260 F HA -0.261 4.257 4.527 -0.015 0.000 0.297 260 F C 2.801 178.857 175.800 0.426 0.000 1.103 260 F CA 1.693 59.943 58.000 0.416 0.000 1.248 260 F CB -0.192 38.939 39.000 0.219 0.000 0.999 260 F HN -0.105 nan 8.300 nan 0.000 0.475 261 M N 0.478 120.227 119.600 0.248 0.000 2.082 261 M HA -0.277 4.194 4.480 -0.015 0.000 0.258 261 M C 2.143 178.659 176.300 0.361 0.000 1.069 261 M CA 2.174 57.625 55.300 0.252 0.000 1.102 261 M CB -0.570 32.227 32.600 0.328 0.000 1.336 261 M HN 0.329 nan 8.290 nan 0.000 0.404 262 I N -0.532 120.215 120.570 0.295 0.000 2.248 262 I HA -0.346 3.814 4.170 -0.015 0.000 0.248 262 I C 2.017 178.249 176.117 0.192 0.000 1.107 262 I CA 1.553 62.961 61.300 0.179 0.000 1.373 262 I CB -0.634 37.331 38.000 -0.059 0.000 1.055 262 I HN 0.313 nan 8.210 nan 0.000 0.418 263 Y N 0.720 121.048 120.300 0.048 0.000 2.128 263 Y HA -0.254 4.287 4.550 -0.016 0.000 0.284 263 Y C 2.407 178.403 175.900 0.160 0.000 1.154 263 Y CA 1.551 59.692 58.100 0.067 0.000 1.149 263 Y CB -0.492 37.918 38.460 -0.082 0.000 0.976 263 Y HN 0.070 nan 8.280 nan 0.000 0.505 264 L N -1.772 119.565 121.223 0.189 0.000 2.042 264 L HA -0.264 4.067 4.340 -0.015 0.000 0.210 264 L C 2.149 179.177 176.870 0.262 0.000 1.076 264 L CA 1.417 56.351 54.840 0.158 0.000 0.749 264 L CB -0.821 41.242 42.059 0.007 0.000 0.893 264 L HN 0.154 nan 8.230 nan 0.000 0.432 265 F N -1.222 118.871 119.950 0.237 0.000 2.126 265 F HA -0.277 4.241 4.527 -0.015 0.000 0.299 265 F C 2.389 178.394 175.800 0.342 0.000 1.096 265 F CA 1.563 59.748 58.000 0.309 0.000 1.255 265 F CB -0.580 38.602 39.000 0.303 0.000 0.997 265 F HN -0.067 nan 8.300 nan 0.000 0.479 266 Y N -1.727 118.812 120.300 0.399 0.000 2.242 266 Y HA -0.251 4.290 4.550 -0.016 0.000 0.291 266 Y C 2.281 178.346 175.900 0.274 0.000 1.137 266 Y CA 1.468 59.724 58.100 0.261 0.000 1.181 266 Y CB -0.825 37.696 38.460 0.102 0.000 0.989 266 Y HN 0.035 nan 8.280 nan 0.000 0.527 267 F N -0.217 119.927 119.950 0.323 0.000 2.075 267 F HA -0.222 4.296 4.527 -0.015 0.000 0.297 267 F C 2.205 178.129 175.800 0.208 0.000 1.113 267 F CA 1.396 59.529 58.000 0.223 0.000 1.218 267 F CB -0.696 38.403 39.000 0.166 0.000 0.984 267 F HN -0.215 nan 8.300 nan 0.000 0.472 268 V N 0.494 120.588 119.914 0.300 0.000 2.295 268 V HA -0.323 3.787 4.120 -0.015 0.000 0.246 268 V C 2.724 179.025 176.094 0.345 0.000 1.049 268 V CA 1.806 64.244 62.300 0.230 0.000 1.024 268 V CB -1.663 30.235 31.823 0.125 0.000 0.648 268 V HN 0.476 nan 8.190 nan 0.000 0.447 269 A N -0.322 122.788 122.820 0.484 0.000 1.940 269 A HA -0.177 4.133 4.320 -0.015 0.000 0.219 269 A C 2.419 180.077 177.584 0.123 0.000 1.176 269 A CA 2.145 54.354 52.037 0.287 0.000 0.631 269 A CB -0.706 18.382 19.000 0.146 0.000 0.814 269 A HN 0.337 nan 8.150 nan 0.000 0.446 270 V N 0.701 120.654 119.914 0.065 0.000 2.295 270 V HA -0.256 3.855 4.120 -0.015 0.000 0.246 270 V C 2.469 178.543 176.094 -0.033 0.000 1.049 270 V CA 1.823 64.115 62.300 -0.014 0.000 1.024 270 V CB -0.632 31.147 31.823 -0.074 0.000 0.648 270 V HN 0.529 nan 8.190 nan 0.000 0.447 271 I N -0.019 120.478 120.570 -0.123 0.000 2.091 271 I HA -0.244 3.917 4.170 -0.015 0.000 0.239 271 I C 2.631 178.769 176.117 0.034 0.000 1.061 271 I CA 1.849 63.097 61.300 -0.087 0.000 1.317 271 I CB -1.472 36.462 38.000 -0.110 0.000 1.031 271 I HN 0.435 nan 8.210 nan 0.000 0.401 272 E N 1.504 121.770 120.200 0.110 0.000 2.065 272 E HA -0.208 4.132 4.350 -0.015 0.000 0.201 272 E C 2.361 179.045 176.600 0.140 0.000 1.016 272 E CA 1.791 58.278 56.400 0.145 0.000 0.818 272 E CB -0.275 29.572 29.700 0.245 0.000 0.749 272 E HN 0.274 nan 8.360 nan 0.000 0.453 273 V N 0.921 120.925 119.914 0.150 0.000 2.380 273 V HA -0.284 3.826 4.120 -0.015 0.000 0.251 273 V C 2.514 178.783 176.094 0.291 0.000 1.063 273 V CA 2.275 64.691 62.300 0.194 0.000 1.055 273 V CB -0.793 31.105 31.823 0.125 0.000 0.657 273 V HN 0.350 nan 8.190 nan 0.000 0.455 274 T N -0.589 114.101 114.554 0.227 0.000 2.770 274 T HA -0.133 4.208 4.350 -0.015 0.000 0.263 274 T C 1.935 176.691 174.700 0.094 0.000 1.039 274 T CA 1.524 63.723 62.100 0.165 0.000 1.142 274 T CB -0.205 68.725 68.868 0.104 0.000 0.868 274 T HN 0.264 nan 8.240 nan 0.000 0.435 275 V N 1.825 121.784 119.914 0.074 0.000 2.233 275 V HA -0.259 3.852 4.120 -0.015 0.000 0.247 275 V C 2.751 178.903 176.094 0.097 0.000 1.050 275 V CA 2.040 64.379 62.300 0.066 0.000 1.010 275 V CB -0.753 31.092 31.823 0.036 0.000 0.637 275 V HN 0.514 nan 8.190 nan 0.000 0.444 276 Q N -0.379 119.475 119.800 0.090 0.000 2.045 276 Q HA -0.345 3.986 4.340 -0.015 0.000 0.206 276 Q C 2.265 178.299 176.000 0.056 0.000 0.991 276 Q CA 2.776 58.623 55.803 0.073 0.000 0.851 276 Q CB -0.335 28.459 28.738 0.093 0.000 0.911 276 Q HN 0.874 nan 8.270 nan 0.000 0.418 277 H N -0.883 118.154 119.070 -0.054 0.000 2.321 277 H HA -0.193 4.354 4.556 -0.015 0.000 0.300 277 H C 1.869 177.113 175.328 -0.141 0.000 1.087 277 H CA 2.137 58.073 56.048 -0.187 0.000 1.319 277 H CB -0.659 28.716 29.762 -0.646 0.000 1.379 277 H HN 0.429 nan 8.280 nan 0.000 0.501 278 Y N 0.616 120.791 120.300 -0.209 0.000 2.114 278 Y HA -0.272 4.269 4.550 -0.015 0.000 0.282 278 Y C 2.264 178.047 175.900 -0.195 0.000 1.165 278 Y CA 2.014 59.995 58.100 -0.199 0.000 1.148 278 Y CB -0.313 38.099 38.460 -0.080 0.000 0.972 278 Y HN 0.238 nan 8.280 nan 0.000 0.504 279 L N 0.219 121.433 121.223 -0.015 0.000 2.046 279 L HA -0.255 4.076 4.340 -0.015 0.000 0.208 279 L C 2.603 179.378 176.870 -0.157 0.000 1.077 279 L CA 1.914 56.715 54.840 -0.065 0.000 0.747 279 L CB -0.605 41.458 42.059 0.008 0.000 0.896 279 L HN 0.197 nan 8.230 nan 0.000 0.432 280 K N 0.188 120.478 120.400 -0.183 0.000 2.026 280 K HA -0.162 4.148 4.320 -0.015 0.000 0.208 280 K C 2.019 178.469 176.600 -0.250 0.000 1.048 280 K CA 1.465 57.640 56.287 -0.187 0.000 0.929 280 K CB -0.023 32.380 32.500 -0.163 0.000 0.713 280 K HN 0.054 nan 8.250 nan 0.000 0.439 281 V N 1.559 121.233 119.914 -0.401 0.000 2.407 281 V HA -0.176 3.934 4.120 -0.015 0.000 0.248 281 V C 1.859 177.770 176.094 -0.304 0.000 1.055 281 V CA 1.759 63.833 62.300 -0.376 0.000 1.049 281 V CB -0.367 31.154 31.823 -0.503 0.000 0.662 281 V HN 0.405 nan 8.190 nan 0.000 0.455 282 E N -0.185 119.801 120.200 -0.355 0.000 2.416 282 E HA 0.022 4.363 4.350 -0.015 0.000 0.189 282 E C 0.551 177.046 176.600 -0.174 0.000 1.091 282 E CA 0.236 56.459 56.400 -0.295 0.000 0.889 282 E CB -0.051 29.421 29.700 -0.380 0.000 1.015 282 E HN 0.564 nan 8.360 nan 0.000 0.479 283 S N 0.883 116.491 115.700 -0.152 0.000 3.614 283 S HA -0.222 4.238 4.470 -0.015 0.000 0.360 283 S C 0.085 174.638 174.600 -0.079 0.000 1.023 283 S CA 1.122 59.261 58.200 -0.102 0.000 1.114 283 S CB -1.297 61.853 63.200 -0.082 0.000 0.907 283 S HN 0.624 nan 8.310 nan 0.000 0.470 284 Q N -2.386 117.365 119.800 -0.081 0.000 2.928 284 Q HA 0.361 4.692 4.340 -0.015 0.000 0.353 284 Q C -2.806 173.166 176.000 -0.047 0.000 0.870 284 Q CA -1.775 53.995 55.803 -0.055 0.000 0.963 284 Q CB 0.763 29.476 28.738 -0.042 0.000 1.419 284 Q HN 0.174 nan 8.270 nan 0.000 0.396 285 P HA -0.087 nan 4.420 nan 0.000 0.231 285 P C 1.069 178.353 177.300 -0.028 0.000 1.158 285 P CA 1.322 64.400 63.100 -0.037 0.000 0.763 285 P CB 0.276 31.956 31.700 -0.033 0.000 0.805 286 A N 0.158 122.962 122.820 -0.026 0.000 1.897 286 A HA -0.140 4.170 4.320 -0.015 0.000 0.215 286 A C 2.266 179.836 177.584 -0.024 0.000 1.181 286 A CA 0.989 53.012 52.037 -0.023 0.000 0.620 286 A CB -0.642 18.346 19.000 -0.021 0.000 0.821 286 A HN 0.023 nan 8.150 nan 0.000 0.443 287 R N -0.309 120.177 120.500 -0.022 0.000 2.066 287 R HA -0.072 4.259 4.340 -0.015 0.000 0.232 287 R C 2.523 178.811 176.300 -0.020 0.000 1.131 287 R CA 1.300 57.388 56.100 -0.019 0.000 0.955 287 R CB -0.816 29.478 30.300 -0.010 0.000 0.851 287 R HN 0.495 nan 8.270 nan 0.000 0.432 288 A N 1.746 124.556 122.820 -0.017 0.000 1.873 288 A HA -0.177 4.134 4.320 -0.015 0.000 0.218 288 A C 2.477 180.045 177.584 -0.027 0.000 1.193 288 A CA 2.100 54.130 52.037 -0.013 0.000 0.629 288 A CB -0.782 18.211 19.000 -0.012 0.000 0.826 288 A HN 0.400 nan 8.150 nan 0.000 0.447 289 A N 0.141 122.942 122.820 -0.031 0.000 1.940 289 A HA -0.143 4.168 4.320 -0.015 0.000 0.219 289 A C 2.494 180.039 177.584 -0.063 0.000 1.176 289 A CA 2.639 54.650 52.037 -0.044 0.000 0.631 289 A CB -0.971 18.009 19.000 -0.033 0.000 0.814 289 A HN 1.072 nan 8.150 nan 0.000 0.446 290 S N -0.531 115.136 115.700 -0.055 0.000 2.436 290 S HA 0.022 4.483 4.470 -0.015 0.000 0.228 290 S C 1.811 176.363 174.600 -0.081 0.000 1.014 290 S CA 1.034 59.196 58.200 -0.064 0.000 0.950 290 S CB -0.586 62.586 63.200 -0.047 0.000 0.784 290 S HN 0.465 nan 8.310 nan 0.000 0.504 291 I N 2.276 122.804 120.570 -0.070 0.000 2.202 291 I HA -0.155 4.006 4.170 -0.015 0.000 0.242 291 I C 2.720 178.759 176.117 -0.130 0.000 1.091 291 I CA 1.564 62.818 61.300 -0.077 0.000 1.368 291 I CB -0.888 37.088 38.000 -0.039 0.000 1.058 291 I HN 0.323 nan 8.210 nan 0.000 0.410 292 T N 0.334 114.812 114.554 -0.126 0.000 2.720 292 T HA -0.200 4.141 4.350 -0.015 0.000 0.268 292 T C 2.014 176.521 174.700 -0.322 0.000 1.037 292 T CA 1.246 63.233 62.100 -0.188 0.000 1.144 292 T CB -0.355 68.446 68.868 -0.112 0.000 0.864 292 T HN 0.280 nan 8.240 nan 0.000 0.444 293 R N 0.819 121.171 120.500 -0.247 0.000 2.096 293 R HA 0.032 4.362 4.340 -0.015 0.000 0.235 293 R C 2.849 179.001 176.300 -0.246 0.000 1.127 293 R CA 1.245 57.194 56.100 -0.251 0.000 0.968 293 R CB -0.465 29.746 30.300 -0.149 0.000 0.861 293 R HN 0.427 nan 8.270 nan 0.000 0.440 294 A N 0.423 123.117 122.820 -0.211 0.000 1.873 294 A HA -0.120 4.191 4.320 -0.015 0.000 0.215 294 A C 2.207 179.640 177.584 -0.252 0.000 1.186 294 A CA 1.586 53.513 52.037 -0.183 0.000 0.616 294 A CB -0.437 18.481 19.000 -0.137 0.000 0.823 294 A HN 0.223 nan 8.150 nan 0.000 0.442 295 S N -0.107 115.374 115.700 -0.365 0.000 2.365 295 S HA -0.223 4.237 4.470 -0.015 0.000 0.225 295 S C 1.987 176.129 174.600 -0.764 0.000 1.039 295 S CA 1.603 59.466 58.200 -0.562 0.000 1.033 295 S CB -0.402 62.208 63.200 -0.983 0.000 0.887 295 S HN 0.602 nan 8.310 nan 0.000 0.447 296 R N 0.239 120.274 120.500 -0.775 0.000 2.154 296 R HA -0.111 4.220 4.340 -0.015 0.000 0.248 296 R C 1.884 178.076 176.300 -0.181 0.000 1.155 296 R CA 1.564 57.321 56.100 -0.572 0.000 0.979 296 R CB -0.410 29.470 30.300 -0.701 0.000 0.869 296 R HN 0.439 nan 8.270 nan 0.000 0.452 297 I N -0.933 119.534 120.570 -0.172 0.000 2.947 297 I HA -0.005 4.156 4.170 -0.015 0.000 0.263 297 I C 2.410 178.472 176.117 -0.093 0.000 1.130 297 I CA 0.519 61.775 61.300 -0.075 0.000 1.448 297 I CB -0.238 37.729 38.000 -0.054 0.000 1.222 297 I HN 0.070 nan 8.210 nan 0.000 0.453 298 A N 1.342 124.080 122.820 -0.136 0.000 1.859 298 A HA -0.266 4.045 4.320 -0.015 0.000 0.218 298 A C 2.165 179.650 177.584 -0.165 0.000 1.209 298 A CA 1.866 53.813 52.037 -0.150 0.000 0.639 298 A CB -1.329 17.553 19.000 -0.197 0.000 0.835 298 A HN 0.305 nan 8.150 nan 0.000 0.450 299 F N 0.343 120.064 119.950 -0.381 0.000 2.027 299 F HA -0.193 4.325 4.527 -0.016 0.000 0.297 299 F C -0.031 175.535 175.800 -0.390 0.000 1.129 299 F CA 2.747 60.477 58.000 -0.450 0.000 1.195 299 F CB -1.514 36.954 39.000 -0.886 0.000 0.960 299 F HN 0.206 nan 8.300 nan 0.000 0.485 300 P HA -0.140 nan 4.420 nan 0.000 0.215 300 P C 1.912 179.328 177.300 0.194 0.000 1.153 300 P CA 1.429 64.537 63.100 0.013 0.000 0.853 300 P CB -0.092 31.641 31.700 0.056 0.000 0.788 301 V N -0.278 119.691 119.914 0.092 0.000 2.261 301 V HA -0.212 3.899 4.120 -0.015 0.000 0.246 301 V C 2.500 178.671 176.094 0.129 0.000 1.047 301 V CA 1.926 64.279 62.300 0.089 0.000 1.015 301 V CB -1.228 30.611 31.823 0.026 0.000 0.642 301 V HN -0.052 nan 8.190 nan 0.000 0.446 302 V N -0.715 119.276 119.914 0.129 0.000 2.343 302 V HA -0.288 3.822 4.120 -0.015 0.000 0.247 302 V C 2.114 178.444 176.094 0.393 0.000 1.051 302 V CA 2.428 64.831 62.300 0.171 0.000 1.036 302 V CB -0.835 31.002 31.823 0.023 0.000 0.654 302 V HN 0.549 nan 8.190 nan 0.000 0.451 303 F N 0.080 120.279 119.950 0.416 0.000 2.069 303 F HA -0.207 4.311 4.527 -0.015 0.000 0.298 303 F C 2.299 178.219 175.800 0.201 0.000 1.113 303 F CA 1.853 60.033 58.000 0.300 0.000 1.214 303 F CB -0.137 39.024 39.000 0.269 0.000 0.978 303 F HN 0.050 nan 8.300 nan 0.000 0.474 304 L N 0.423 121.766 121.223 0.201 0.000 2.083 304 L HA -0.209 4.122 4.340 -0.015 0.000 0.209 304 L C 2.135 179.021 176.870 0.027 0.000 1.083 304 L CA 1.698 56.587 54.840 0.081 0.000 0.752 304 L CB -0.870 41.280 42.059 0.152 0.000 0.899 304 L HN 0.316 nan 8.230 nan 0.000 0.433 305 L N -0.100 121.162 121.223 0.066 0.000 2.027 305 L HA -0.165 4.166 4.340 -0.015 0.000 0.206 305 L C 2.928 179.829 176.870 0.051 0.000 1.074 305 L CA 1.330 56.201 54.840 0.052 0.000 0.745 305 L CB -0.956 41.137 42.059 0.056 0.000 0.898 305 L HN 0.313 nan 8.230 nan 0.000 0.433 306 A N 0.496 123.359 122.820 0.071 0.000 1.892 306 A HA -0.286 4.025 4.320 -0.015 0.000 0.218 306 A C 1.980 179.588 177.584 0.040 0.000 1.188 306 A CA 2.480 54.571 52.037 0.090 0.000 0.631 306 A CB -0.850 18.255 19.000 0.175 0.000 0.822 306 A HN 0.467 nan 8.150 nan 0.000 0.447 307 N N -0.394 118.247 118.700 -0.099 0.000 2.120 307 N HA -0.080 4.650 4.740 -0.015 0.000 0.188 307 N C 1.531 177.077 175.510 0.061 0.000 1.024 307 N CA 1.568 54.565 53.050 -0.088 0.000 0.852 307 N CB -0.354 37.975 38.487 -0.264 0.000 1.003 307 N HN 0.557 nan 8.380 nan 0.000 0.424 308 I N 0.461 121.060 120.570 0.049 0.000 2.127 308 I HA -0.267 3.894 4.170 -0.015 0.000 0.241 308 I C 1.794 178.011 176.117 0.167 0.000 1.075 308 I CA 1.020 62.373 61.300 0.087 0.000 1.334 308 I CB -0.268 37.760 38.000 0.046 0.000 1.040 308 I HN 0.144 nan 8.210 nan 0.000 0.405 309 I N 0.265 120.926 120.570 0.153 0.000 2.151 309 I HA -0.350 3.811 4.170 -0.015 0.000 0.243 309 I C 2.493 178.804 176.117 0.323 0.000 1.080 309 I CA 1.611 63.037 61.300 0.210 0.000 1.339 309 I CB -0.401 37.693 38.000 0.157 0.000 1.039 309 I HN 0.215 nan 8.210 nan 0.000 0.409 310 L N 0.329 121.744 121.223 0.321 0.000 1.976 310 L HA -0.250 4.081 4.340 -0.015 0.000 0.209 310 L C 2.904 180.133 176.870 0.599 0.000 1.071 310 L CA 1.630 56.753 54.840 0.471 0.000 0.746 310 L CB -0.796 41.497 42.059 0.390 0.000 0.890 310 L HN 0.282 nan 8.230 nan 0.000 0.432 311 A N -0.332 122.787 122.820 0.498 0.000 1.948 311 A HA -0.314 3.996 4.320 -0.015 0.000 0.220 311 A C 2.165 179.979 177.584 0.383 0.000 1.177 311 A CA 1.989 54.266 52.037 0.400 0.000 0.636 311 A CB -0.967 18.127 19.000 0.158 0.000 0.815 311 A HN 0.463 nan 8.150 nan 0.000 0.449 312 F N 0.408 120.482 119.950 0.205 0.000 2.075 312 F HA -0.137 4.380 4.527 -0.015 0.000 0.297 312 F C 2.000 177.877 175.800 0.129 0.000 1.113 312 F CA 1.841 59.924 58.000 0.137 0.000 1.218 312 F CB -0.209 38.843 39.000 0.087 0.000 0.984 312 F HN 0.137 nan 8.300 nan 0.000 0.472 313 L N -0.914 120.360 121.223 0.086 0.000 2.079 313 L HA -0.248 4.083 4.340 -0.015 0.000 0.210 313 L C 2.272 178.972 176.870 -0.284 0.000 1.081 313 L CA 1.485 56.258 54.840 -0.112 0.000 0.752 313 L CB -0.760 41.313 42.059 0.024 0.000 0.896 313 L HN 0.195 nan 8.230 nan 0.000 0.433 314 F N -1.904 117.980 119.950 -0.110 0.000 2.569 314 F HA 0.100 4.618 4.527 -0.016 0.000 0.295 314 F C 0.901 176.315 175.800 -0.643 0.000 1.115 314 F CA 0.178 57.968 58.000 -0.351 0.000 1.450 314 F CB 0.210 38.989 39.000 -0.368 0.000 1.107 314 F HN -0.168 nan 8.300 nan 0.000 0.563 315 F N 0.000 119.885 119.950 -0.108 0.000 2.286 315 F HA 0.000 4.518 4.527 -0.016 0.000 0.279 315 F CA 0.000 57.907 58.000 -0.154 0.000 1.383 315 F CB 0.000 38.886 39.000 -0.191 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574