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_B 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 0.000 176.195 176.094 0.168 0.000 1.182 5 V CA 0.000 62.388 62.300 0.146 0.000 1.235 5 V CB 0.000 31.920 31.823 0.162 0.000 1.184 6 S N 4.004 119.786 115.700 0.138 0.000 2.565 6 S HA 0.883 5.349 4.470 -0.008 0.000 0.269 6 S C -3.303 171.056 174.600 -0.401 0.000 1.153 6 S CA -1.224 56.985 58.200 0.015 0.000 0.835 6 S CB 2.225 65.406 63.200 -0.033 0.000 1.122 6 S HN 0.884 nan 8.310 nan 0.000 0.462 7 P HA 0.216 nan 4.420 nan 0.000 0.266 7 P C -2.633 174.200 177.300 -0.779 0.000 1.193 7 P CA -0.623 61.690 63.100 -1.312 0.000 0.770 7 P CB -1.078 30.162 31.700 -0.766 0.000 0.836 8 P HA 0.190 nan 4.420 nan 0.000 0.271 8 P C -2.402 174.740 177.300 -0.264 0.000 1.216 8 P CA -1.338 61.554 63.100 -0.346 0.000 0.771 8 P CB -0.816 30.768 31.700 -0.194 0.000 0.864 9 P HA 0.350 nan 4.420 nan 0.000 0.281 9 P C -2.553 174.694 177.300 -0.089 0.000 1.249 9 P CA -2.064 60.961 63.100 -0.125 0.000 0.810 9 P CB -0.860 30.783 31.700 -0.095 0.000 1.008 10 P HA 0.186 nan 4.420 nan 0.000 0.275 10 P C 1.143 178.420 177.300 -0.039 0.000 1.227 10 P CA -0.337 62.731 63.100 -0.052 0.000 0.781 10 P CB 0.424 32.096 31.700 -0.048 0.000 0.906 11 I N 0.375 120.928 120.570 -0.028 0.000 2.133 11 I HA -0.131 4.035 4.170 -0.008 0.000 0.238 11 I C 1.363 177.468 176.117 -0.021 0.000 1.074 11 I CA 1.346 62.633 61.300 -0.022 0.000 1.342 11 I CB -1.035 36.956 38.000 -0.016 0.000 1.053 11 I HN 0.243 nan 8.210 nan 0.000 0.404 12 A N 0.614 123.423 122.820 -0.019 0.000 3.585 12 A HA 0.148 4.463 4.320 -0.008 0.000 0.191 12 A C 0.640 178.211 177.584 -0.022 0.000 1.981 12 A CA 1.054 53.080 52.037 -0.017 0.000 1.145 12 A CB -0.571 18.421 19.000 -0.014 0.000 1.217 12 A HN 0.533 nan 8.150 nan 0.000 0.404 13 D N -0.929 119.458 120.400 -0.021 0.000 3.007 13 D HA 0.125 4.760 4.640 -0.008 0.000 0.363 13 D C -0.441 175.845 176.300 -0.023 0.000 1.474 13 D CA -0.258 53.727 54.000 -0.024 0.000 0.767 13 D CB 0.017 40.804 40.800 -0.022 0.000 1.227 13 D HN 0.434 nan 8.370 nan 0.000 0.471 14 E N 0.536 120.723 120.200 -0.021 0.000 2.318 14 E HA 0.415 4.760 4.350 -0.008 0.000 0.265 14 E C -2.444 174.143 176.600 -0.021 0.000 1.069 14 E CA -1.669 54.721 56.400 -0.016 0.000 0.893 14 E CB 0.593 30.288 29.700 -0.009 0.000 1.076 14 E HN 0.070 nan 8.360 nan 0.000 0.414 15 P HA 0.171 nan 4.420 nan 0.000 0.279 15 P C -0.418 176.875 177.300 -0.011 0.000 1.252 15 P CA -0.773 62.314 63.100 -0.022 0.000 0.811 15 P CB 0.583 32.272 31.700 -0.019 0.000 1.035 16 L N 1.660 122.873 121.223 -0.016 0.000 2.369 16 L HA 0.247 4.582 4.340 -0.008 0.000 0.279 16 L C -0.108 176.790 176.870 0.046 0.000 1.108 16 L CA 0.683 55.529 54.840 0.011 0.000 0.852 16 L CB -0.363 41.683 42.059 -0.022 0.000 1.169 16 L HN 0.278 nan 8.230 nan 0.000 0.452 17 T N 5.220 119.820 114.554 0.078 0.000 2.743 17 T HA 0.411 4.757 4.350 -0.008 0.000 0.293 17 T C -0.354 174.436 174.700 0.150 0.000 0.945 17 T CA -0.273 61.881 62.100 0.090 0.000 1.030 17 T CB 0.621 69.534 68.868 0.074 0.000 0.912 17 T HN 0.372 nan 8.240 nan 0.000 0.483 18 V N 6.356 126.346 119.914 0.127 0.000 2.328 18 V HA 0.292 4.407 4.120 -0.008 0.000 0.278 18 V C 0.419 176.604 176.094 0.152 0.000 1.021 18 V CA -1.109 61.292 62.300 0.169 0.000 0.838 18 V CB 0.880 32.744 31.823 0.069 0.000 0.999 18 V HN 0.786 nan 8.190 nan 0.000 0.447 19 N N 3.463 122.276 118.700 0.187 0.000 2.488 19 N HA 0.330 5.066 4.740 -0.008 0.000 0.274 19 N C 0.246 175.867 175.510 0.184 0.000 1.111 19 N CA -0.001 53.145 53.050 0.160 0.000 0.974 19 N CB 2.029 40.601 38.487 0.142 0.000 1.089 19 N HN 0.809 nan 8.380 nan 0.000 0.465 20 T N -1.372 113.295 114.554 0.188 0.000 2.940 20 T HA 0.836 5.182 4.350 -0.008 0.000 0.288 20 T C 0.133 175.006 174.700 0.288 0.000 1.045 20 T CA -0.940 61.297 62.100 0.228 0.000 1.018 20 T CB 2.146 71.152 68.868 0.231 0.000 1.151 20 T HN 0.468 nan 8.240 nan 0.000 0.529 21 G N 0.449 109.437 108.800 0.313 0.000 2.717 21 G HA2 0.529 4.484 3.960 -0.008 0.000 0.300 21 G HA3 0.529 4.484 3.960 -0.008 0.000 0.300 21 G C -1.566 173.526 174.900 0.319 0.000 1.424 21 G CA -0.866 44.450 45.100 0.360 0.000 1.033 21 G HN 0.893 nan 8.290 nan 0.000 0.577 22 I N 1.788 122.563 120.570 0.342 0.000 2.389 22 I HA 0.349 4.515 4.170 -0.008 0.000 0.288 22 I C -1.197 175.249 176.117 0.549 0.000 0.999 22 I CA -0.965 60.556 61.300 0.369 0.000 1.129 22 I CB 2.130 40.219 38.000 0.147 0.000 1.288 22 I HN 0.561 nan 8.210 nan 0.000 0.444 23 Y N 7.493 127.990 120.300 0.328 0.000 2.464 23 Y HA 0.493 5.038 4.550 -0.008 0.000 0.326 23 Y C -0.503 175.420 175.900 0.040 0.000 0.969 23 Y CA -0.736 57.513 58.100 0.249 0.000 1.270 23 Y CB 0.807 39.458 38.460 0.318 0.000 1.103 23 Y HN 0.381 nan 8.280 nan 0.000 0.491 24 L N 7.315 128.268 121.223 -0.450 0.000 2.499 24 L HA 0.050 4.385 4.340 -0.008 0.000 0.273 24 L C 0.570 177.164 176.870 -0.460 0.000 1.195 24 L CA 0.674 55.213 54.840 -0.502 0.000 0.882 24 L CB 0.535 42.220 42.059 -0.624 0.000 1.133 24 L HN 0.777 nan 8.230 nan 0.000 0.483 25 I N 0.034 120.412 120.570 -0.320 0.000 3.443 25 I HA 0.147 4.312 4.170 -0.008 0.000 0.277 25 I C 0.415 176.430 176.117 -0.169 0.000 1.169 25 I CA 0.412 61.575 61.300 -0.229 0.000 1.419 25 I CB 0.423 38.258 38.000 -0.274 0.000 1.331 25 I HN 0.542 nan 8.210 nan 0.000 0.458 26 E N 0.283 120.387 120.200 -0.160 0.000 2.293 26 E HA 0.424 4.770 4.350 -0.008 0.000 0.270 26 E C -1.698 174.903 176.600 0.001 0.000 0.879 26 E CA -0.406 55.955 56.400 -0.065 0.000 0.756 26 E CB 2.787 32.451 29.700 -0.059 0.000 1.208 26 E HN -0.029 nan 8.360 nan 0.000 0.428 27 C N 3.568 122.865 119.300 -0.005 0.000 2.381 27 C HA 0.714 5.170 4.460 -0.008 0.000 0.328 27 C C -1.274 173.710 174.990 -0.010 0.000 1.190 27 C CA -0.590 58.401 59.018 -0.044 0.000 1.369 27 C CB -0.632 26.998 27.740 -0.183 0.000 2.029 27 C HN 0.705 nan 8.230 nan 0.000 0.448 28 Y N -0.084 120.106 120.300 -0.184 0.000 2.744 28 Y HA 0.702 5.247 4.550 -0.007 0.000 0.330 28 Y C 0.259 176.122 175.900 -0.063 0.000 1.263 28 Y CA -1.358 56.632 58.100 -0.183 0.000 1.065 28 Y CB 0.072 38.420 38.460 -0.188 0.000 1.306 28 Y HN 0.493 nan 8.280 nan 0.000 0.459 29 S N 0.367 116.101 115.700 0.056 0.000 3.524 29 S HA -0.234 4.232 4.470 -0.008 0.000 0.377 29 S C -0.527 174.082 174.600 0.015 0.000 0.949 29 S CA 0.736 58.952 58.200 0.027 0.000 1.264 29 S CB -1.494 61.703 63.200 -0.004 0.000 0.918 29 S HN 0.763 nan 8.310 nan 0.000 0.517 30 L N 2.231 123.483 121.223 0.049 0.000 2.385 30 L HA 0.228 4.563 4.340 -0.008 0.000 0.285 30 L C 0.252 177.216 176.870 0.157 0.000 1.125 30 L CA -0.203 54.665 54.840 0.047 0.000 0.890 30 L CB 0.346 42.303 42.059 -0.170 0.000 1.251 30 L HN 0.216 nan 8.230 nan 0.000 0.445 31 D N 3.672 124.152 120.400 0.134 0.000 2.339 31 D HA -0.001 4.635 4.640 -0.008 0.000 0.241 31 D C 0.506 176.931 176.300 0.207 0.000 1.183 31 D CA -0.092 53.999 54.000 0.151 0.000 0.859 31 D CB 1.092 41.947 40.800 0.091 0.000 1.067 31 D HN 0.576 nan 8.370 nan 0.000 0.484 32 D N 3.324 123.891 120.400 0.278 0.000 2.097 32 D HA -0.140 4.495 4.640 -0.008 0.000 0.197 32 D C 1.558 178.000 176.300 0.236 0.000 0.984 32 D CA 0.794 55.033 54.000 0.399 0.000 0.826 32 D CB 0.391 41.473 40.800 0.470 0.000 0.973 32 D HN 0.472 nan 8.370 nan 0.000 0.460 33 K N 0.596 121.044 120.400 0.079 0.000 2.032 33 K HA -0.111 4.204 4.320 -0.008 0.000 0.209 33 K C 1.990 178.610 176.600 0.034 0.000 1.048 33 K CA 1.297 57.577 56.287 -0.011 0.000 0.927 33 K CB 0.001 32.493 32.500 -0.014 0.000 0.712 33 K HN -0.006 nan 8.250 nan 0.000 0.441 34 A N 0.432 123.294 122.820 0.069 0.000 2.072 34 A HA -0.041 4.275 4.320 -0.008 0.000 0.216 34 A C 0.145 177.786 177.584 0.095 0.000 1.156 34 A CA 0.678 52.752 52.037 0.063 0.000 0.701 34 A CB -0.038 18.989 19.000 0.044 0.000 0.816 34 A HN 0.475 nan 8.150 nan 0.000 0.458 35 E N -0.017 120.276 120.200 0.155 0.000 2.320 35 E HA -0.155 4.191 4.350 -0.008 0.000 0.234 35 E C -0.002 176.676 176.600 0.130 0.000 1.183 35 E CA 0.615 57.124 56.400 0.181 0.000 0.713 35 E CB -1.950 27.871 29.700 0.202 0.000 1.226 35 E HN 0.811 nan 8.360 nan 0.000 0.382 36 T N -1.861 112.756 114.554 0.106 0.000 2.901 36 T HA 0.809 5.154 4.350 -0.008 0.000 0.293 36 T C -0.516 174.239 174.700 0.092 0.000 1.084 36 T CA -0.845 61.280 62.100 0.041 0.000 1.008 36 T CB 1.831 70.677 68.868 -0.037 0.000 1.170 36 T HN 0.363 nan 8.240 nan 0.000 0.509 37 F N -1.340 118.521 119.950 -0.149 0.000 2.631 37 F HA 0.795 5.318 4.527 -0.007 0.000 0.308 37 F C -1.297 174.310 175.800 -0.322 0.000 1.097 37 F CA -1.295 56.562 58.000 -0.240 0.000 0.952 37 F CB 1.579 40.418 39.000 -0.269 0.000 1.307 37 F HN 0.627 nan 8.300 nan 0.000 0.450 38 K N 2.141 122.282 120.400 -0.433 0.000 2.164 38 K HA 0.761 5.076 4.320 -0.008 0.000 0.258 38 K C -1.584 174.633 176.600 -0.639 0.000 0.951 38 K CA -1.235 54.605 56.287 -0.746 0.000 0.844 38 K CB 2.691 34.478 32.500 -1.189 0.000 1.099 38 K HN 0.625 nan 8.250 nan 0.000 0.435 39 V N 2.336 121.969 119.914 -0.468 0.000 2.841 39 V HA 0.379 4.495 4.120 -0.008 0.000 0.310 39 V C -1.510 174.413 176.094 -0.285 0.000 1.090 39 V CA -0.719 61.421 62.300 -0.268 0.000 0.930 39 V CB 2.073 33.798 31.823 -0.163 0.000 1.014 39 V HN 0.803 nan 8.190 nan 0.000 0.425 40 N N 4.004 122.544 118.700 -0.267 0.000 2.461 40 N HA 0.824 5.559 4.740 -0.008 0.000 0.284 40 N C -0.942 174.262 175.510 -0.509 0.000 1.049 40 N CA 0.284 53.110 53.050 -0.374 0.000 0.889 40 N CB 2.052 40.452 38.487 -0.145 0.000 1.365 40 N HN 1.026 nan 8.380 nan 0.000 0.499 41 A N 2.169 124.501 122.820 -0.813 0.000 2.588 41 A HA 0.683 4.998 4.320 -0.008 0.000 0.290 41 A C -1.761 175.628 177.584 -0.326 0.000 1.136 41 A CA -0.524 51.177 52.037 -0.560 0.000 0.681 41 A CB 0.784 19.517 19.000 -0.445 0.000 1.282 41 A HN 0.378 nan 8.150 nan 0.000 0.421 42 F N 0.165 120.157 119.950 0.071 0.000 2.394 42 F HA 0.584 5.106 4.527 -0.008 0.000 0.340 42 F C 0.029 176.051 175.800 0.371 0.000 1.105 42 F CA -0.811 57.313 58.000 0.207 0.000 1.124 42 F CB 1.700 40.819 39.000 0.198 0.000 1.145 42 F HN 0.390 nan 8.300 nan 0.000 0.505 43 L N 4.442 126.055 121.223 0.651 0.000 2.298 43 L HA 0.549 4.884 4.340 -0.008 0.000 0.284 43 L C -0.362 176.731 176.870 0.372 0.000 1.013 43 L CA -0.226 54.917 54.840 0.505 0.000 0.824 43 L CB 0.931 43.254 42.059 0.439 0.000 1.221 43 L HN 0.530 nan 8.230 nan 0.000 0.418 44 S N 5.599 121.481 115.700 0.303 0.000 2.475 44 S HA 0.882 5.348 4.470 -0.008 0.000 0.298 44 S C -0.662 174.115 174.600 0.295 0.000 1.119 44 S CA -0.762 57.589 58.200 0.252 0.000 1.085 44 S CB 1.253 64.554 63.200 0.170 0.000 1.028 44 S HN 0.587 nan 8.310 nan 0.000 0.489 45 L N 1.806 123.256 121.223 0.380 0.000 2.431 45 L HA 0.735 5.071 4.340 -0.008 0.000 0.266 45 L C -0.400 176.720 176.870 0.417 0.000 0.978 45 L CA -0.541 54.529 54.840 0.383 0.000 0.822 45 L CB 2.375 44.632 42.059 0.330 0.000 1.310 45 L HN 0.761 nan 8.230 nan 0.000 0.409 46 S N 1.897 117.825 115.700 0.382 0.000 2.547 46 S HA 0.833 5.299 4.470 -0.008 0.000 0.281 46 S C -1.982 172.859 174.600 0.403 0.000 1.118 46 S CA -0.444 57.907 58.200 0.252 0.000 0.947 46 S CB 1.179 64.443 63.200 0.108 0.000 1.053 46 S HN 0.580 nan 8.310 nan 0.000 0.482 47 W N 3.093 124.449 121.300 0.093 0.000 3.248 47 W HA 0.663 5.318 4.660 -0.007 0.000 0.311 47 W C -1.640 174.930 176.519 0.085 0.000 1.258 47 W CA -0.963 56.440 57.345 0.096 0.000 1.191 47 W CB 0.473 30.024 29.460 0.152 0.000 1.389 47 W HN 0.651 nan 8.180 nan 0.000 0.561 48 K N 2.136 122.614 120.400 0.131 0.000 2.227 48 K HA 0.304 4.619 4.320 -0.008 0.000 0.280 48 K C -1.108 175.564 176.600 0.121 0.000 1.041 48 K CA -0.175 56.124 56.287 0.020 0.000 0.905 48 K CB 1.036 33.553 32.500 0.028 0.000 1.068 48 K HN 0.457 nan 8.250 nan 0.000 0.470 49 D N 4.070 124.496 120.400 0.043 0.000 2.408 49 D HA 0.219 4.855 4.640 -0.008 0.000 0.261 49 D C 0.311 176.630 176.300 0.032 0.000 1.190 49 D CA -0.331 53.731 54.000 0.105 0.000 0.910 49 D CB 0.639 41.578 40.800 0.232 0.000 1.097 49 D HN 0.627 nan 8.370 nan 0.000 0.522 50 R N 1.371 121.880 120.500 0.016 0.000 2.200 50 R HA -0.070 4.265 4.340 -0.008 0.000 0.234 50 R C 1.744 178.053 176.300 0.015 0.000 1.127 50 R CA 1.057 57.160 56.100 0.005 0.000 0.989 50 R CB 0.239 30.535 30.300 -0.006 0.000 0.869 50 R HN 0.326 nan 8.270 nan 0.000 0.459 51 R N 0.107 120.616 120.500 0.016 0.000 2.152 51 R HA -0.088 4.247 4.340 -0.008 0.000 0.232 51 R C 1.572 177.899 176.300 0.044 0.000 1.117 51 R CA 0.928 57.041 56.100 0.022 0.000 0.981 51 R CB -0.083 30.224 30.300 0.011 0.000 0.870 51 R HN 0.234 nan 8.270 nan 0.000 0.451 52 L N 0.461 121.712 121.223 0.047 0.000 2.591 52 L HA 0.217 4.553 4.340 -0.008 0.000 0.228 52 L C 0.744 177.743 176.870 0.216 0.000 1.133 52 L CA -0.649 54.239 54.840 0.080 0.000 0.880 52 L CB -0.143 41.899 42.059 -0.027 0.000 1.033 52 L HN 0.057 nan 8.230 nan 0.000 0.450 53 A N 1.308 124.211 122.820 0.138 0.000 2.520 53 A HA 0.346 4.661 4.320 -0.008 0.000 0.235 53 A C -0.310 177.403 177.584 0.216 0.000 1.065 53 A CA 0.285 52.379 52.037 0.095 0.000 0.764 53 A CB -0.150 18.856 19.000 0.009 0.000 1.002 53 A HN 0.330 nan 8.150 nan 0.000 0.502 54 F N -0.852 119.118 119.950 0.034 0.000 2.686 54 F HA 0.633 5.155 4.527 -0.008 0.000 0.311 54 F C -1.043 174.770 175.800 0.022 0.000 1.128 54 F CA -1.530 56.491 58.000 0.036 0.000 0.946 54 F CB 1.271 40.304 39.000 0.055 0.000 1.336 54 F HN 0.375 nan 8.300 nan 0.000 0.457 55 D N 2.349 122.859 120.400 0.183 0.000 2.317 55 D HA 0.417 5.053 4.640 -0.008 0.000 0.234 55 D C -1.962 174.458 176.300 0.201 0.000 1.112 55 D CA -2.428 51.622 54.000 0.083 0.000 0.840 55 D CB 2.109 42.947 40.800 0.064 0.000 1.078 55 D HN 0.227 nan 8.370 nan 0.000 0.486 56 P HA -0.120 nan 4.420 nan 0.000 0.218 56 P C 1.573 178.941 177.300 0.112 0.000 1.149 56 P CA 0.392 63.608 63.100 0.194 0.000 0.817 56 P CB 0.485 32.250 31.700 0.108 0.000 0.785 57 V N 0.548 120.503 119.914 0.068 0.000 2.214 57 V HA -0.244 3.871 4.120 -0.008 0.000 0.245 57 V C 2.445 178.570 176.094 0.051 0.000 1.047 57 V CA 1.892 64.219 62.300 0.045 0.000 0.998 57 V CB -1.016 30.823 31.823 0.028 0.000 0.633 57 V HN 0.057 nan 8.190 nan 0.000 0.446 58 R N 0.582 121.118 120.500 0.060 0.000 2.241 58 R HA -0.076 4.260 4.340 -0.008 0.000 0.224 58 R C 1.941 178.277 176.300 0.059 0.000 1.101 58 R CA 1.474 57.607 56.100 0.056 0.000 0.995 58 R CB -0.241 30.093 30.300 0.057 0.000 0.870 58 R HN 0.702 nan 8.270 nan 0.000 0.463 59 S N -2.372 113.378 115.700 0.083 0.000 2.666 59 S HA 0.251 4.716 4.470 -0.008 0.000 0.239 59 S C 1.285 175.900 174.600 0.025 0.000 1.031 59 S CA 0.167 58.397 58.200 0.050 0.000 1.015 59 S CB 1.247 64.479 63.200 0.053 0.000 0.981 59 S HN 0.395 nan 8.310 nan 0.000 0.547 60 G N 1.399 110.225 108.800 0.043 0.000 2.609 60 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.235 60 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.235 60 G C 0.151 175.073 174.900 0.037 0.000 1.177 60 G CA 0.325 45.442 45.100 0.028 0.000 0.707 60 G HN 0.928 nan 8.290 nan 0.000 0.513 61 V N 2.081 122.014 119.914 0.032 0.000 2.461 61 V HA 0.383 4.498 4.120 -0.008 0.000 0.275 61 V C 1.697 177.884 176.094 0.155 0.000 1.047 61 V CA 0.298 62.617 62.300 0.032 0.000 0.955 61 V CB 1.396 33.180 31.823 -0.066 0.000 0.988 61 V HN 0.453 nan 8.190 nan 0.000 0.471 62 R N 2.848 123.429 120.500 0.136 0.000 2.115 62 R HA 0.043 4.379 4.340 -0.008 0.000 0.230 62 R C 0.008 176.480 176.300 0.287 0.000 1.111 62 R CA 0.881 57.083 56.100 0.171 0.000 0.976 62 R CB 0.136 30.486 30.300 0.082 0.000 0.870 62 R HN 0.525 nan 8.270 nan 0.000 0.445 63 V N 0.958 121.013 119.914 0.235 0.000 2.760 63 V HA 0.231 4.347 4.120 -0.008 0.000 0.309 63 V C -0.648 175.456 176.094 0.017 0.000 1.077 63 V CA -0.963 61.488 62.300 0.252 0.000 0.910 63 V CB 2.419 34.313 31.823 0.119 0.000 1.008 63 V HN 0.046 nan 8.190 nan 0.000 0.424 64 K N 1.570 121.898 120.400 -0.120 0.000 2.118 64 K HA 0.667 4.982 4.320 -0.008 0.000 0.254 64 K C -0.618 175.877 176.600 -0.174 0.000 0.961 64 K CA -0.543 55.529 56.287 -0.358 0.000 0.876 64 K CB 1.895 34.001 32.500 -0.657 0.000 1.077 64 K HN 0.632 nan 8.250 nan 0.000 0.440 65 T N 2.069 116.449 114.554 -0.290 0.000 2.779 65 T HA 0.422 4.768 4.350 -0.008 0.000 0.280 65 T C -1.249 173.273 174.700 -0.296 0.000 0.987 65 T CA -0.451 61.553 62.100 -0.161 0.000 0.966 65 T CB 0.245 69.047 68.868 -0.110 0.000 0.933 65 T HN 0.265 nan 8.240 nan 0.000 0.442 66 Y N 1.068 121.361 120.300 -0.011 0.000 2.509 66 Y HA 0.468 5.014 4.550 -0.006 0.000 0.341 66 Y C 0.653 176.575 175.900 0.037 0.000 1.038 66 Y CA -1.191 56.919 58.100 0.016 0.000 1.089 66 Y CB 1.284 39.770 38.460 0.044 0.000 1.241 66 Y HN 0.404 nan 8.280 nan 0.000 0.468 67 E N 2.936 123.265 120.200 0.214 0.000 2.249 67 E HA 0.200 4.546 4.350 -0.008 0.000 0.280 67 E C -1.872 174.831 176.600 0.171 0.000 1.016 67 E CA -1.919 54.568 56.400 0.144 0.000 0.830 67 E CB 1.337 31.095 29.700 0.097 0.000 1.081 67 E HN 0.381 nan 8.360 nan 0.000 0.395 68 P HA -0.278 nan 4.420 nan 0.000 0.219 68 P C 1.082 178.447 177.300 0.108 0.000 1.161 68 P CA 1.718 64.912 63.100 0.157 0.000 0.909 68 P CB 0.240 32.027 31.700 0.144 0.000 0.793 69 E N -0.228 120.025 120.200 0.088 0.000 2.204 69 E HA -0.157 4.188 4.350 -0.008 0.000 0.195 69 E C 1.956 178.609 176.600 0.087 0.000 0.990 69 E CA 1.635 58.076 56.400 0.069 0.000 0.821 69 E CB -1.371 28.364 29.700 0.058 0.000 0.750 69 E HN 0.235 nan 8.360 nan 0.000 0.477 70 A N 2.079 124.973 122.820 0.124 0.000 1.933 70 A HA 0.077 4.392 4.320 -0.008 0.000 0.218 70 A C 1.746 179.400 177.584 0.117 0.000 1.175 70 A CA 1.296 53.426 52.037 0.154 0.000 0.628 70 A CB -0.581 18.580 19.000 0.268 0.000 0.814 70 A HN 0.456 nan 8.150 nan 0.000 0.444 71 I N -7.356 113.273 120.570 0.097 0.000 2.957 71 I HA 0.652 4.818 4.170 -0.008 0.000 0.310 71 I C -0.426 175.787 176.117 0.160 0.000 1.063 71 I CA -1.452 59.898 61.300 0.082 0.000 1.033 71 I CB 1.287 39.260 38.000 -0.045 0.000 1.230 71 I HN 0.220 nan 8.210 nan 0.000 0.447 72 W N 4.871 126.199 121.300 0.047 0.000 2.303 72 W HA 0.608 5.265 4.660 -0.005 0.000 0.318 72 W C -1.304 175.234 176.519 0.032 0.000 1.362 72 W CA -0.007 57.346 57.345 0.015 0.000 1.234 72 W CB 0.527 29.984 29.460 -0.004 0.000 1.248 72 W HN 0.354 nan 8.180 nan 0.000 0.546 73 I N 9.507 129.534 120.570 -0.906 0.000 2.498 73 I HA 0.269 4.435 4.170 -0.008 0.000 0.290 73 I C -1.656 173.384 176.117 -1.795 0.000 1.032 73 I CA -2.419 58.207 61.300 -1.122 0.000 1.073 73 I CB 2.003 39.696 38.000 -0.512 0.000 1.251 73 I HN 0.271 nan 8.210 nan 0.000 0.426 74 P HA 0.064 nan 4.420 nan 0.000 0.268 74 P C -0.761 176.059 177.300 -0.800 0.000 1.205 74 P CA -0.148 62.134 63.100 -1.362 0.000 0.771 74 P CB 0.571 31.692 31.700 -0.966 0.000 0.858 75 E N 2.278 122.156 120.200 -0.537 0.000 1.814 75 E HA 0.159 4.504 4.350 -0.008 0.000 0.264 75 E C -0.097 176.322 176.600 -0.301 0.000 1.179 75 E CA -0.335 55.849 56.400 -0.360 0.000 0.972 75 E CB -0.059 29.495 29.700 -0.244 0.000 1.077 75 E HN 0.285 nan 8.360 nan 0.000 0.417 76 I N 3.268 123.635 120.570 -0.337 0.000 2.342 76 I HA 0.275 4.440 4.170 -0.008 0.000 0.291 76 I C 0.586 176.511 176.117 -0.320 0.000 1.010 76 I CA -0.083 61.024 61.300 -0.322 0.000 1.308 76 I CB 0.776 38.566 38.000 -0.350 0.000 1.400 76 I HN 0.321 nan 8.210 nan 0.000 0.488 77 R N 4.465 124.778 120.500 -0.312 0.000 2.837 77 R HA 0.612 4.947 4.340 -0.008 0.000 0.271 77 R C -1.315 174.771 176.300 -0.356 0.000 0.993 77 R CA -0.768 55.177 56.100 -0.259 0.000 0.931 77 R CB 2.100 32.332 30.300 -0.113 0.000 1.206 77 R HN 0.201 nan 8.270 nan 0.000 0.474 78 F N 0.104 120.012 119.950 -0.070 0.000 2.399 78 F HA 0.209 4.732 4.527 -0.007 0.000 0.334 78 F C 1.356 177.171 175.800 0.025 0.000 1.097 78 F CA -0.529 57.455 58.000 -0.026 0.000 1.076 78 F CB 1.372 40.329 39.000 -0.072 0.000 1.162 78 F HN 0.199 nan 8.300 nan 0.000 0.495 79 V N 1.168 121.242 119.914 0.266 0.000 2.283 79 V HA -0.190 3.926 4.120 -0.008 0.000 0.239 79 V C 1.420 177.620 176.094 0.177 0.000 1.035 79 V CA 1.216 63.628 62.300 0.186 0.000 1.018 79 V CB -0.436 31.485 31.823 0.163 0.000 0.658 79 V HN 0.809 nan 8.190 nan 0.000 0.459 80 N N 2.357 121.202 118.700 0.242 0.000 3.111 80 N HA 0.069 4.805 4.740 -0.008 0.000 0.302 80 N C -0.324 175.227 175.510 0.068 0.000 1.317 80 N CA 0.196 53.347 53.050 0.169 0.000 1.151 80 N CB -0.080 38.560 38.487 0.255 0.000 1.456 80 N HN 0.478 nan 8.380 nan 0.000 0.547 81 V N -3.643 116.302 119.914 0.053 0.000 2.881 81 V HA 0.407 4.523 4.120 -0.008 0.000 0.316 81 V C 1.055 177.140 176.094 -0.016 0.000 1.070 81 V CA -0.902 61.384 62.300 -0.023 0.000 0.976 81 V CB 2.054 33.862 31.823 -0.025 0.000 1.038 81 V HN 0.017 nan 8.190 nan 0.000 0.446 82 E N 1.834 122.006 120.200 -0.047 0.000 2.016 82 E HA -0.011 4.335 4.350 -0.008 0.000 0.190 82 E C -0.073 176.520 176.600 -0.013 0.000 0.985 82 E CA 1.438 57.820 56.400 -0.030 0.000 0.802 82 E CB 0.104 29.776 29.700 -0.046 0.000 0.762 82 E HN 0.865 nan 8.360 nan 0.000 0.448 83 N N -0.943 117.748 118.700 -0.015 0.000 2.469 83 N HA 0.397 5.133 4.740 -0.008 0.000 0.286 83 N C -1.220 174.299 175.510 0.014 0.000 1.275 83 N CA -0.431 52.620 53.050 0.002 0.000 0.790 83 N CB 1.502 39.989 38.487 0.001 0.000 1.446 83 N HN 0.079 nan 8.380 nan 0.000 0.501 84 A N 0.686 123.522 122.820 0.027 0.000 2.546 84 A HA 0.131 4.447 4.320 -0.008 0.000 0.243 84 A C 0.369 177.987 177.584 0.057 0.000 1.063 84 A CA -0.036 52.029 52.037 0.047 0.000 0.757 84 A CB -0.295 18.726 19.000 0.036 0.000 0.991 84 A HN 0.759 nan 8.150 nan 0.000 0.503 85 R N 1.894 122.448 120.500 0.090 0.000 2.697 85 R HA 0.102 4.437 4.340 -0.008 0.000 0.265 85 R C -0.932 175.445 176.300 0.128 0.000 1.009 85 R CA -0.054 56.113 56.100 0.113 0.000 1.099 85 R CB 0.242 30.629 30.300 0.146 0.000 0.965 85 R HN 0.518 nan 8.270 nan 0.000 0.428 86 D N 1.343 121.828 120.400 0.142 0.000 2.380 86 D HA 0.360 4.996 4.640 -0.008 0.000 0.230 86 D C -1.027 175.383 176.300 0.182 0.000 1.154 86 D CA 0.091 54.165 54.000 0.124 0.000 0.859 86 D CB 1.116 41.968 40.800 0.087 0.000 1.045 86 D HN 0.668 nan 8.370 nan 0.000 0.495 87 A N 3.425 126.350 122.820 0.174 0.000 2.374 87 A HA 0.625 4.941 4.320 -0.008 0.000 0.317 87 A C -0.937 176.741 177.584 0.157 0.000 1.094 87 A CA -0.797 51.369 52.037 0.216 0.000 0.765 87 A CB 1.279 20.430 19.000 0.252 0.000 1.268 87 A HN 0.409 nan 8.150 nan 0.000 0.438 88 D N 1.123 121.616 120.400 0.156 0.000 2.593 88 D HA 0.386 5.022 4.640 -0.008 0.000 0.251 88 D C -0.641 175.717 176.300 0.098 0.000 1.140 88 D CA -0.113 53.953 54.000 0.110 0.000 0.855 88 D CB 1.896 42.749 40.800 0.089 0.000 1.267 88 D HN 0.175 nan 8.370 nan 0.000 0.532 89 V N 3.270 123.221 119.914 0.061 0.000 2.446 89 V HA -0.012 4.103 4.120 -0.008 0.000 0.276 89 V C 1.556 177.622 176.094 -0.047 0.000 1.030 89 V CA 0.064 62.341 62.300 -0.039 0.000 1.033 89 V CB 1.099 32.923 31.823 0.000 0.000 0.993 89 V HN 0.422 nan 8.190 nan 0.000 0.477 90 V N 3.915 123.776 119.914 -0.089 0.000 2.446 90 V HA 0.059 4.175 4.120 -0.008 0.000 0.244 90 V C 0.615 176.651 176.094 -0.096 0.000 1.039 90 V CA 1.661 63.929 62.300 -0.054 0.000 1.045 90 V CB -0.169 31.630 31.823 -0.041 0.000 0.681 90 V HN 1.102 nan 8.190 nan 0.000 0.459 91 D N -2.149 118.151 120.400 -0.168 0.000 2.685 91 D HA 0.394 5.029 4.640 -0.008 0.000 0.236 91 D C -1.486 174.734 176.300 -0.133 0.000 1.233 91 D CA -0.494 53.433 54.000 -0.122 0.000 0.760 91 D CB 1.356 42.090 40.800 -0.110 0.000 1.410 91 D HN 0.049 nan 8.370 nan 0.000 0.439 92 I N 2.229 122.783 120.570 -0.026 0.000 2.503 92 I HA 0.340 4.505 4.170 -0.008 0.000 0.282 92 I C -0.788 175.374 176.117 0.075 0.000 1.059 92 I CA -0.516 60.819 61.300 0.059 0.000 1.081 92 I CB 1.872 39.982 38.000 0.183 0.000 1.210 92 I HN 0.218 nan 8.210 nan 0.000 0.450 93 S N 4.723 120.445 115.700 0.036 0.000 2.454 93 S HA 0.629 5.094 4.470 -0.008 0.000 0.306 93 S C -0.323 174.313 174.600 0.060 0.000 1.100 93 S CA -0.553 57.676 58.200 0.049 0.000 1.087 93 S CB 2.070 65.277 63.200 0.012 0.000 1.019 93 S HN 0.259 nan 8.310 nan 0.000 0.480 94 V N 3.871 123.877 119.914 0.154 0.000 2.409 94 V HA 0.465 4.581 4.120 -0.008 0.000 0.291 94 V C 0.282 176.570 176.094 0.324 0.000 1.020 94 V CA -0.781 61.639 62.300 0.200 0.000 0.848 94 V CB 1.578 33.592 31.823 0.318 0.000 0.990 94 V HN 0.970 nan 8.190 nan 0.000 0.430 95 S N 4.950 120.749 115.700 0.165 0.000 2.632 95 S HA 0.421 4.887 4.470 -0.008 0.000 0.271 95 S C -1.864 172.655 174.600 -0.135 0.000 1.260 95 S CA -1.318 56.933 58.200 0.086 0.000 1.010 95 S CB 1.323 64.517 63.200 -0.009 0.000 0.965 95 S HN 0.487 nan 8.310 nan 0.000 0.534 96 P HA -0.195 nan 4.420 nan 0.000 0.217 96 P C 1.114 178.119 177.300 -0.493 0.000 1.148 96 P CA 1.567 63.982 63.100 -1.142 0.000 0.834 96 P CB -0.152 31.035 31.700 -0.856 0.000 0.783 97 D N -1.420 118.828 120.400 -0.253 0.000 2.350 97 D HA -0.066 4.570 4.640 -0.008 0.000 0.216 97 D C 1.346 177.598 176.300 -0.079 0.000 0.968 97 D CA 1.264 55.182 54.000 -0.135 0.000 0.894 97 D CB -0.761 39.981 40.800 -0.097 0.000 0.909 97 D HN 0.268 nan 8.370 nan 0.000 0.520 98 G N -0.110 108.656 108.800 -0.058 0.000 2.141 98 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.231 98 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.231 98 G C 0.211 175.068 174.900 -0.073 0.000 0.984 98 G CA 0.203 45.295 45.100 -0.013 0.000 0.660 98 G HN 0.414 nan 8.290 nan 0.000 0.525 99 T N 1.360 115.863 114.554 -0.084 0.000 2.752 99 T HA 0.459 4.804 4.350 -0.008 0.000 0.295 99 T C 0.665 175.237 174.700 -0.214 0.000 0.923 99 T CA 0.005 62.020 62.100 -0.141 0.000 1.112 99 T CB 1.805 70.621 68.868 -0.087 0.000 0.884 99 T HN 0.418 nan 8.240 nan 0.000 0.525 100 V N 5.220 124.851 119.914 -0.472 0.000 2.509 100 V HA 0.315 4.431 4.120 -0.008 0.000 0.284 100 V C 0.263 176.065 176.094 -0.486 0.000 1.047 100 V CA -0.591 61.334 62.300 -0.626 0.000 0.952 100 V CB 1.397 32.484 31.823 -1.227 0.000 0.988 100 V HN 0.779 nan 8.190 nan 0.000 0.469 101 Q N 3.540 123.198 119.800 -0.237 0.000 2.401 101 Q HA 0.361 4.696 4.340 -0.008 0.000 0.260 101 Q C -1.644 174.358 176.000 0.004 0.000 1.034 101 Q CA -0.510 55.242 55.803 -0.085 0.000 0.737 101 Q CB 2.335 31.043 28.738 -0.049 0.000 1.227 101 Q HN 0.794 nan 8.270 nan 0.000 0.488 102 Y N 3.330 123.615 120.300 -0.026 0.000 2.328 102 Y HA 0.558 5.105 4.550 -0.006 0.000 0.337 102 Y C -1.630 174.312 175.900 0.070 0.000 1.008 102 Y CA -0.920 57.227 58.100 0.079 0.000 1.129 102 Y CB 0.859 39.483 38.460 0.274 0.000 1.185 102 Y HN 0.553 nan 8.280 nan 0.000 0.476 103 L N 6.953 127.877 121.223 -0.498 0.000 2.438 103 L HA 0.503 4.838 4.340 -0.008 0.000 0.270 103 L C -1.527 175.068 176.870 -0.459 0.000 0.972 103 L CA -0.308 54.313 54.840 -0.365 0.000 0.831 103 L CB 1.871 43.736 42.059 -0.322 0.000 1.273 103 L HN 0.804 nan 8.230 nan 0.000 0.405 104 E N 3.726 123.842 120.200 -0.139 0.000 2.343 104 E HA 0.602 4.947 4.350 -0.008 0.000 0.270 104 E C -1.292 175.531 176.600 0.371 0.000 0.895 104 E CA -1.104 55.341 56.400 0.074 0.000 0.767 104 E CB 1.991 31.803 29.700 0.188 0.000 1.248 104 E HN 0.513 nan 8.360 nan 0.000 0.440 105 R N 2.397 123.108 120.500 0.353 0.000 2.387 105 R HA 0.474 4.809 4.340 -0.008 0.000 0.314 105 R C -1.386 175.057 176.300 0.238 0.000 0.958 105 R CA -0.625 55.661 56.100 0.310 0.000 0.846 105 R CB 0.705 31.114 30.300 0.181 0.000 1.147 105 R HN 0.617 nan 8.270 nan 0.000 0.447 106 F N 0.820 120.836 119.950 0.109 0.000 2.611 106 F HA 0.730 5.253 4.527 -0.007 0.000 0.324 106 F C -1.182 174.619 175.800 0.001 0.000 1.061 106 F CA -0.962 57.082 58.000 0.073 0.000 0.954 106 F CB 1.893 40.971 39.000 0.130 0.000 1.301 106 F HN 0.391 nan 8.300 nan 0.000 0.482 107 S N 1.254 116.989 115.700 0.058 0.000 2.538 107 S HA 0.964 5.430 4.470 -0.008 0.000 0.288 107 S C -1.030 173.621 174.600 0.085 0.000 1.108 107 S CA -0.317 57.855 58.200 -0.046 0.000 0.971 107 S CB 1.318 64.513 63.200 -0.010 0.000 1.041 107 S HN 1.670 nan 8.310 nan 0.000 0.483 108 A N 1.836 124.630 122.820 -0.043 0.000 2.594 108 A HA 0.816 5.131 4.320 -0.008 0.000 0.295 108 A C -0.924 176.496 177.584 -0.273 0.000 1.071 108 A CA -0.980 50.986 52.037 -0.119 0.000 0.685 108 A CB 1.503 20.396 19.000 -0.178 0.000 1.285 108 A HN 0.909 nan 8.150 nan 0.000 0.405 109 R N 1.483 121.828 120.500 -0.260 0.000 2.215 109 R HA 0.557 4.893 4.340 -0.008 0.000 0.337 109 R C -1.277 174.802 176.300 -0.368 0.000 1.010 109 R CA -0.199 55.705 56.100 -0.326 0.000 0.871 109 R CB 0.581 30.761 30.300 -0.201 0.000 1.134 109 R HN 0.523 nan 8.270 nan 0.000 0.477 110 V N 5.538 125.071 119.914 -0.635 0.000 2.498 110 V HA 0.189 4.305 4.120 -0.008 0.000 0.279 110 V C 0.094 175.967 176.094 -0.368 0.000 1.048 110 V CA -0.802 61.126 62.300 -0.619 0.000 0.967 110 V CB 1.389 32.540 31.823 -1.120 0.000 0.988 110 V HN 0.591 nan 8.190 nan 0.000 0.473 111 L N 4.598 125.745 121.223 -0.127 0.000 2.268 111 L HA 0.478 4.814 4.340 -0.008 0.000 0.289 111 L C 0.167 177.096 176.870 0.098 0.000 1.064 111 L CA 0.785 55.625 54.840 -0.000 0.000 0.824 111 L CB 0.776 42.849 42.059 0.023 0.000 1.202 111 L HN 0.793 nan 8.230 nan 0.000 0.433 112 S N 7.099 122.893 115.700 0.156 0.000 2.733 112 S HA 0.616 5.081 4.470 -0.008 0.000 0.294 112 S C -2.572 172.131 174.600 0.172 0.000 1.149 112 S CA -0.938 57.395 58.200 0.221 0.000 1.034 112 S CB 1.664 65.068 63.200 0.341 0.000 1.015 112 S HN 0.387 nan 8.310 nan 0.000 0.486 113 P HA 0.297 nan 4.420 nan 0.000 0.272 113 P C -1.040 176.316 177.300 0.092 0.000 1.223 113 P CA -0.369 62.814 63.100 0.138 0.000 0.784 113 P CB 0.559 32.337 31.700 0.130 0.000 0.923 114 L N 1.389 122.649 121.223 0.061 0.000 2.342 114 L HA 0.437 4.772 4.340 -0.008 0.000 0.271 114 L C 0.368 177.146 176.870 -0.154 0.000 1.008 114 L CA -0.789 53.956 54.840 -0.157 0.000 0.818 114 L CB 1.582 43.369 42.059 -0.454 0.000 1.296 114 L HN 0.240 nan 8.230 nan 0.000 0.427 115 D N 1.191 121.481 120.400 -0.184 0.000 2.456 115 D HA 0.223 4.858 4.640 -0.008 0.000 0.219 115 D C 0.248 176.506 176.300 -0.071 0.000 1.126 115 D CA -0.195 53.762 54.000 -0.072 0.000 0.890 115 D CB 0.627 41.369 40.800 -0.095 0.000 1.025 115 D HN 0.256 nan 8.370 nan 0.000 0.511 116 F N 2.029 122.195 119.950 0.361 0.000 2.811 116 F HA 0.171 4.694 4.527 -0.008 0.000 0.301 116 F C 2.261 178.292 175.800 0.385 0.000 1.151 116 F CA -0.051 58.161 58.000 0.353 0.000 1.412 116 F CB 0.035 39.173 39.000 0.231 0.000 1.113 116 F HN 0.259 nan 8.300 nan 0.000 0.579 117 R N 0.432 121.174 120.500 0.404 0.000 2.113 117 R HA -0.175 4.161 4.340 -0.008 0.000 0.244 117 R C 1.569 178.057 176.300 0.314 0.000 1.142 117 R CA 1.635 57.935 56.100 0.335 0.000 0.953 117 R CB -0.221 30.102 30.300 0.038 0.000 0.860 117 R HN 0.233 nan 8.270 nan 0.000 0.438 118 R N -0.789 119.813 120.500 0.171 0.000 2.427 118 R HA 0.056 4.392 4.340 -0.008 0.000 0.262 118 R C -0.417 176.061 176.300 0.297 0.000 0.943 118 R CA -0.357 55.788 56.100 0.075 0.000 1.081 118 R CB 0.213 30.446 30.300 -0.113 0.000 1.166 118 R HN 0.169 nan 8.270 nan 0.000 0.534 119 Y N 3.462 123.874 120.300 0.188 0.000 2.712 119 Y HA -0.007 4.539 4.550 -0.008 0.000 0.333 119 Y C -1.626 174.275 175.900 0.003 0.000 1.225 119 Y CA -1.558 56.591 58.100 0.081 0.000 1.499 119 Y CB 0.818 39.400 38.460 0.204 0.000 1.288 119 Y HN -0.016 nan 8.280 nan 0.000 0.575 120 P HA 0.069 nan 4.420 nan 0.000 0.258 120 P C -0.505 176.196 177.300 -0.998 0.000 1.416 120 P CA 0.477 62.664 63.100 -1.522 0.000 0.927 120 P CB -0.364 29.890 31.700 -2.410 0.000 1.444 121 F N 0.749 120.624 119.950 -0.125 0.000 2.730 121 F HA 0.152 4.674 4.527 -0.008 0.000 0.295 121 F C 1.121 176.970 175.800 0.082 0.000 1.143 121 F CA -0.928 57.045 58.000 -0.045 0.000 1.367 121 F CB -0.228 38.714 39.000 -0.095 0.000 0.970 121 F HN -0.049 nan 8.300 nan 0.000 0.514 122 D N -0.634 119.843 120.400 0.128 0.000 2.348 122 D HA 0.353 4.988 4.640 -0.008 0.000 0.249 122 D C -0.251 176.155 176.300 0.178 0.000 1.110 122 D CA -0.215 53.879 54.000 0.156 0.000 0.967 122 D CB 1.873 42.767 40.800 0.157 0.000 1.139 122 D HN -0.082 nan 8.370 nan 0.000 0.466 123 S N -0.225 115.585 115.700 0.184 0.000 2.599 123 S HA 0.444 4.909 4.470 -0.008 0.000 0.294 123 S C -0.721 173.972 174.600 0.155 0.000 1.094 123 S CA -0.804 57.524 58.200 0.214 0.000 0.931 123 S CB 2.053 65.339 63.200 0.144 0.000 1.093 123 S HN 0.412 nan 8.310 nan 0.000 0.488 124 Q N 0.707 120.574 119.800 0.111 0.000 2.456 124 Q HA 0.514 4.849 4.340 -0.008 0.000 0.283 124 Q C -1.322 174.628 176.000 -0.084 0.000 1.084 124 Q CA -0.645 55.144 55.803 -0.023 0.000 0.801 124 Q CB 2.015 30.669 28.738 -0.139 0.000 1.434 124 Q HN 0.605 nan 8.270 nan 0.000 0.419 125 T N 1.716 116.211 114.554 -0.098 0.000 2.977 125 T HA 0.479 4.824 4.350 -0.008 0.000 0.346 125 T C 0.205 174.747 174.700 -0.263 0.000 1.140 125 T CA -0.412 61.582 62.100 -0.177 0.000 1.040 125 T CB 0.029 68.822 68.868 -0.125 0.000 1.046 125 T HN 0.225 nan 8.240 nan 0.000 0.494 126 L N 3.921 124.950 121.223 -0.323 0.000 2.417 126 L HA 0.433 4.769 4.340 -0.008 0.000 0.268 126 L C 0.653 177.341 176.870 -0.304 0.000 1.158 126 L CA -0.645 54.040 54.840 -0.258 0.000 0.819 126 L CB 0.385 42.106 42.059 -0.563 0.000 1.112 126 L HN 0.509 nan 8.230 nan 0.000 0.458 127 H N 3.487 122.590 119.070 0.055 0.000 2.569 127 H HA 0.567 5.119 4.556 -0.007 0.000 0.357 127 H C -0.734 174.590 175.328 -0.007 0.000 1.153 127 H CA -0.588 55.399 56.048 -0.102 0.000 1.193 127 H CB 2.737 32.257 29.762 -0.403 0.000 1.602 127 H HN 0.412 nan 8.280 nan 0.000 0.523 128 I N 3.323 123.940 120.570 0.077 0.000 2.476 128 I HA 0.114 4.279 4.170 -0.008 0.000 0.281 128 I C -1.138 175.102 176.117 0.206 0.000 1.040 128 I CA -0.573 60.857 61.300 0.216 0.000 1.094 128 I CB 0.929 39.138 38.000 0.349 0.000 1.219 128 I HN 0.367 nan 8.210 nan 0.000 0.450 129 Y N 6.165 126.697 120.300 0.387 0.000 2.367 129 Y HA 0.421 4.967 4.550 -0.007 0.000 0.342 129 Y C 0.141 176.185 175.900 0.240 0.000 0.979 129 Y CA -0.481 57.800 58.100 0.302 0.000 1.161 129 Y CB 1.013 39.591 38.460 0.197 0.000 1.155 129 Y HN 0.355 nan 8.280 nan 0.000 0.503 130 L N 5.307 126.719 121.223 0.315 0.000 2.312 130 L HA 0.505 4.840 4.340 -0.008 0.000 0.281 130 L C -0.453 176.438 176.870 0.035 0.000 1.070 130 L CA -0.525 54.321 54.840 0.009 0.000 0.805 130 L CB 1.415 43.496 42.059 0.037 0.000 1.174 130 L HN 0.666 nan 8.230 nan 0.000 0.434 131 I N 2.846 123.364 120.570 -0.087 0.000 2.865 131 I HA 0.502 4.668 4.170 -0.008 0.000 0.302 131 I C -1.414 174.633 176.117 -0.116 0.000 1.140 131 I CA -0.580 60.692 61.300 -0.047 0.000 1.021 131 I CB 2.747 40.755 38.000 0.013 0.000 1.233 131 I HN 0.249 nan 8.210 nan 0.000 0.427 132 V N 6.913 126.763 119.914 -0.106 0.000 2.623 132 V HA 0.542 4.658 4.120 -0.008 0.000 0.304 132 V C -0.874 175.141 176.094 -0.132 0.000 1.054 132 V CA -0.504 61.720 62.300 -0.127 0.000 0.882 132 V CB 2.023 33.773 31.823 -0.122 0.000 1.002 132 V HN 0.796 nan 8.190 nan 0.000 0.424 133 R N 4.477 124.903 120.500 -0.124 0.000 2.346 133 R HA 0.596 4.931 4.340 -0.008 0.000 0.311 133 R C -0.253 175.992 176.300 -0.093 0.000 0.983 133 R CA -0.297 55.728 56.100 -0.125 0.000 0.880 133 R CB 1.441 31.677 30.300 -0.105 0.000 1.100 133 R HN 0.723 nan 8.270 nan 0.000 0.453 134 S N 3.069 118.710 115.700 -0.098 0.000 2.549 134 S HA 0.103 4.568 4.470 -0.008 0.000 0.283 134 S C 0.476 175.048 174.600 -0.048 0.000 1.320 134 S CA -0.682 57.477 58.200 -0.068 0.000 1.058 134 S CB 0.926 64.079 63.200 -0.079 0.000 0.882 134 S HN 0.491 nan 8.310 nan 0.000 0.498 135 V N 0.881 120.779 119.914 -0.027 0.000 3.336 135 V HA 0.304 4.420 4.120 -0.008 0.000 0.304 135 V C 1.374 177.448 176.094 -0.033 0.000 1.073 135 V CA -0.470 61.820 62.300 -0.017 0.000 1.074 135 V CB 0.503 32.334 31.823 0.013 0.000 1.161 135 V HN 0.854 nan 8.190 nan 0.000 0.460 136 D N 0.568 120.950 120.400 -0.029 0.000 2.097 136 D HA -0.167 4.469 4.640 -0.008 0.000 0.197 136 D C 2.054 178.328 176.300 -0.043 0.000 0.984 136 D CA 2.180 56.160 54.000 -0.034 0.000 0.826 136 D CB 0.028 40.812 40.800 -0.027 0.000 0.973 136 D HN 0.941 nan 8.370 nan 0.000 0.460 137 T N -0.902 113.621 114.554 -0.053 0.000 2.833 137 T HA -0.150 4.195 4.350 -0.008 0.000 0.269 137 T C 1.331 175.984 174.700 -0.077 0.000 1.054 137 T CA 0.618 62.677 62.100 -0.068 0.000 1.135 137 T CB 0.053 68.869 68.868 -0.086 0.000 0.869 137 T HN 0.322 nan 8.240 nan 0.000 0.466 138 R N -0.336 120.115 120.500 -0.081 0.000 2.664 138 R HA 0.417 4.752 4.340 -0.008 0.000 0.266 138 R C -2.147 174.112 176.300 -0.067 0.000 1.046 138 R CA -0.982 55.070 56.100 -0.079 0.000 0.885 138 R CB 0.629 30.869 30.300 -0.100 0.000 1.254 138 R HN -0.172 nan 8.270 nan 0.000 0.465 139 N N 1.728 120.394 118.700 -0.058 0.000 2.497 139 N HA 0.317 5.052 4.740 -0.008 0.000 0.271 139 N C -0.570 174.913 175.510 -0.045 0.000 1.142 139 N CA -0.121 52.897 53.050 -0.053 0.000 0.965 139 N CB 0.738 39.196 38.487 -0.049 0.000 1.077 139 N HN 0.423 nan 8.380 nan 0.000 0.462 140 I N 1.372 121.917 120.570 -0.041 0.000 2.377 140 I HA 0.336 4.501 4.170 -0.008 0.000 0.293 140 I C -0.100 175.998 176.117 -0.033 0.000 0.987 140 I CA -0.828 60.458 61.300 -0.023 0.000 1.185 140 I CB 1.538 39.537 38.000 -0.000 0.000 1.341 140 I HN -0.038 nan 8.210 nan 0.000 0.455 141 V N 7.014 126.922 119.914 -0.011 0.000 2.680 141 V HA 0.478 4.594 4.120 -0.008 0.000 0.309 141 V C -0.092 176.011 176.094 0.015 0.000 1.052 141 V CA -0.627 61.669 62.300 -0.005 0.000 0.908 141 V CB 2.456 34.279 31.823 0.000 0.000 1.001 141 V HN 0.482 nan 8.190 nan 0.000 0.431 142 L N 3.981 125.215 121.223 0.019 0.000 2.360 142 L HA 0.898 5.234 4.340 -0.008 0.000 0.271 142 L C 0.123 177.026 176.870 0.056 0.000 1.057 142 L CA -0.316 54.550 54.840 0.042 0.000 0.803 142 L CB 1.683 43.770 42.059 0.047 0.000 1.207 142 L HN 0.756 nan 8.230 nan 0.000 0.445 143 A N 1.955 124.821 122.820 0.075 0.000 2.572 143 A HA 0.720 5.035 4.320 -0.008 0.000 0.295 143 A C -1.248 176.390 177.584 0.089 0.000 1.072 143 A CA -0.475 51.603 52.037 0.068 0.000 0.691 143 A CB 1.855 20.896 19.000 0.068 0.000 1.291 143 A HN 0.316 nan 8.150 nan 0.000 0.404 144 V N 2.082 122.031 119.914 0.059 0.000 2.383 144 V HA 0.310 4.426 4.120 -0.008 0.000 0.275 144 V C -0.459 175.683 176.094 0.080 0.000 1.036 144 V CA -0.277 62.064 62.300 0.068 0.000 0.889 144 V CB 1.405 33.205 31.823 -0.037 0.000 0.985 144 V HN 0.855 nan 8.190 nan 0.000 0.459 145 D N 4.615 125.088 120.400 0.122 0.000 2.479 145 D HA 0.243 4.879 4.640 -0.008 0.000 0.218 145 D C 1.052 177.420 176.300 0.113 0.000 1.131 145 D CA -0.212 53.852 54.000 0.107 0.000 0.916 145 D CB 0.947 41.818 40.800 0.118 0.000 1.022 145 D HN 0.440 nan 8.370 nan 0.000 0.515 146 L N 2.419 123.690 121.223 0.080 0.000 2.263 146 L HA -0.174 4.162 4.340 -0.008 0.000 0.216 146 L C 2.009 178.941 176.870 0.103 0.000 1.111 146 L CA 0.948 55.835 54.840 0.078 0.000 0.773 146 L CB -0.195 41.890 42.059 0.043 0.000 0.906 146 L HN 0.361 nan 8.230 nan 0.000 0.439 147 E N 0.381 120.639 120.200 0.096 0.000 2.268 147 E HA -0.154 4.192 4.350 -0.008 0.000 0.195 147 E C 1.378 178.052 176.600 0.124 0.000 0.995 147 E CA 1.009 57.466 56.400 0.094 0.000 0.836 147 E CB 0.184 29.926 29.700 0.069 0.000 0.763 147 E HN 0.324 nan 8.360 nan 0.000 0.491 148 K N -0.656 119.839 120.400 0.159 0.000 2.478 148 K HA 0.214 4.530 4.320 -0.008 0.000 0.205 148 K C -1.043 175.749 176.600 0.321 0.000 1.033 148 K CA -0.161 56.248 56.287 0.204 0.000 1.091 148 K CB 1.697 34.297 32.500 0.166 0.000 0.844 148 K HN -0.125 nan 8.250 nan 0.000 0.507 149 V N 0.769 120.877 119.914 0.324 0.000 2.398 149 V HA 0.711 4.826 4.120 -0.008 0.000 0.286 149 V C 0.420 176.762 176.094 0.414 0.000 1.026 149 V CA -0.658 61.882 62.300 0.400 0.000 0.868 149 V CB 1.367 33.357 31.823 0.279 0.000 0.982 149 V HN 0.435 nan 8.190 nan 0.000 0.443 150 G N 4.244 113.362 108.800 0.530 0.000 2.427 150 G HA2 0.658 4.613 3.960 -0.008 0.000 0.306 150 G HA3 0.658 4.613 3.960 -0.008 0.000 0.306 150 G C -1.588 173.290 174.900 -0.036 0.000 1.280 150 G CA -0.499 44.827 45.100 0.377 0.000 0.837 150 G HN 0.812 nan 8.290 nan 0.000 0.482 151 K N -0.669 119.477 120.400 -0.424 0.000 2.562 151 K HA 0.497 4.813 4.320 -0.008 0.000 0.267 151 K C -1.186 175.100 176.600 -0.524 0.000 0.938 151 K CA -0.816 55.064 56.287 -0.679 0.000 0.840 151 K CB 1.937 34.250 32.500 -0.312 0.000 1.390 151 K HN 0.795 nan 8.250 nan 0.000 0.428 152 N N 0.831 119.276 118.700 -0.425 0.000 2.483 152 N HA 0.048 4.784 4.740 -0.008 0.000 0.269 152 N C 0.064 175.568 175.510 -0.011 0.000 1.209 152 N CA -0.006 53.026 53.050 -0.030 0.000 0.969 152 N CB 0.871 39.429 38.487 0.119 0.000 1.173 152 N HN 0.528 nan 8.380 nan 0.000 0.475 153 D N 0.192 120.621 120.400 0.047 0.000 2.149 153 D HA -0.153 4.483 4.640 -0.008 0.000 0.198 153 D C 0.344 176.666 176.300 0.036 0.000 0.990 153 D CA 1.287 55.310 54.000 0.040 0.000 0.839 153 D CB -0.234 40.595 40.800 0.048 0.000 0.948 153 D HN 0.671 nan 8.370 nan 0.000 0.460 154 D N 0.585 121.010 120.400 0.040 0.000 2.371 154 D HA -0.043 4.592 4.640 -0.008 0.000 0.221 154 D C 0.538 176.915 176.300 0.129 0.000 0.986 154 D CA 0.044 54.079 54.000 0.058 0.000 0.899 154 D CB -0.055 40.771 40.800 0.042 0.000 0.902 154 D HN 0.063 nan 8.370 nan 0.000 0.530 155 V N 2.785 122.739 119.914 0.066 0.000 2.420 155 V HA 0.009 4.125 4.120 -0.008 0.000 0.274 155 V C 0.008 176.176 176.094 0.124 0.000 1.003 155 V CA -0.002 62.324 62.300 0.044 0.000 1.092 155 V CB -1.297 30.470 31.823 -0.092 0.000 1.002 155 V HN 0.039 nan 8.190 nan 0.000 0.473 156 F N 5.324 125.258 119.950 -0.026 0.000 2.532 156 F HA 0.845 5.368 4.527 -0.007 0.000 0.321 156 F C -1.115 174.701 175.800 0.028 0.000 1.089 156 F CA -1.999 56.003 58.000 0.003 0.000 0.926 156 F CB 1.660 40.663 39.000 0.005 0.000 1.168 156 F HN 0.275 nan 8.300 nan 0.000 0.459 157 L N 3.996 125.164 121.223 -0.090 0.000 2.377 157 L HA 0.457 4.793 4.340 -0.008 0.000 0.270 157 L C -0.292 176.637 176.870 0.100 0.000 0.991 157 L CA -0.043 54.704 54.840 -0.156 0.000 0.851 157 L CB 1.254 43.242 42.059 -0.119 0.000 1.218 157 L HN 0.866 nan 8.230 nan 0.000 0.420 158 T N 4.328 118.922 114.554 0.066 0.000 2.718 158 T HA 0.274 4.619 4.350 -0.008 0.000 0.265 158 T C 1.231 176.098 174.700 0.279 0.000 1.014 158 T CA 1.462 63.702 62.100 0.234 0.000 1.172 158 T CB -0.168 68.822 68.868 0.202 0.000 1.007 158 T HN 1.217 nan 8.240 nan 0.000 0.500 159 G N 2.392 111.300 108.800 0.180 0.000 2.153 159 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.252 159 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.252 159 G C -0.232 174.569 174.900 -0.165 0.000 0.994 159 G CA 0.005 45.119 45.100 0.024 0.000 0.698 159 G HN 0.707 nan 8.290 nan 0.000 0.521 160 W N -0.557 120.774 121.300 0.052 0.000 3.031 160 W HA 0.618 5.274 4.660 -0.007 0.000 0.337 160 W C -0.736 175.795 176.519 0.020 0.000 1.187 160 W CA -0.874 56.489 57.345 0.029 0.000 1.166 160 W CB 1.384 30.842 29.460 -0.004 0.000 1.437 160 W HN -0.073 nan 8.180 nan 0.000 0.551 161 D N 1.912 122.483 120.400 0.284 0.000 2.278 161 D HA 0.408 5.043 4.640 -0.008 0.000 0.245 161 D C -0.667 175.721 176.300 0.147 0.000 1.052 161 D CA -0.399 53.702 54.000 0.167 0.000 0.834 161 D CB 1.890 42.757 40.800 0.112 0.000 1.194 161 D HN 0.164 nan 8.370 nan 0.000 0.481 162 I N 2.719 123.343 120.570 0.090 0.000 2.291 162 I HA 0.035 4.201 4.170 -0.008 0.000 0.292 162 I C 1.434 177.578 176.117 0.046 0.000 1.064 162 I CA -0.161 61.164 61.300 0.041 0.000 1.269 162 I CB 1.085 39.085 38.000 0.000 0.000 1.418 162 I HN 0.237 nan 8.210 nan 0.000 0.485 163 E N 3.218 123.445 120.200 0.045 0.000 2.021 163 E HA -0.015 4.331 4.350 -0.008 0.000 0.189 163 E C 0.237 176.863 176.600 0.042 0.000 0.980 163 E CA 0.914 57.341 56.400 0.045 0.000 0.803 163 E CB 0.288 30.015 29.700 0.044 0.000 0.766 163 E HN 0.701 nan 8.360 nan 0.000 0.449 164 S N -1.311 114.415 115.700 0.043 0.000 2.537 164 S HA 0.495 4.961 4.470 -0.008 0.000 0.271 164 S C -1.497 173.175 174.600 0.120 0.000 1.148 164 S CA -0.967 57.270 58.200 0.063 0.000 0.868 164 S CB 0.895 64.112 63.200 0.028 0.000 1.115 164 S HN 0.063 nan 8.310 nan 0.000 0.461 165 F N 3.007 122.944 119.950 -0.022 0.000 2.430 165 F HA 0.664 5.187 4.527 -0.008 0.000 0.362 165 F C -0.089 175.732 175.800 0.034 0.000 1.103 165 F CA 0.088 58.084 58.000 -0.006 0.000 1.045 165 F CB 1.353 40.348 39.000 -0.008 0.000 1.276 165 F HN 0.992 nan 8.300 nan 0.000 0.444 166 T N 2.173 116.469 114.554 -0.429 0.000 2.916 166 T HA 0.933 5.278 4.350 -0.008 0.000 0.292 166 T C -0.912 173.481 174.700 -0.512 0.000 1.064 166 T CA -0.912 60.967 62.100 -0.369 0.000 1.011 166 T CB 1.790 70.550 68.868 -0.180 0.000 1.152 166 T HN 0.806 nan 8.240 nan 0.000 0.510 167 A N 1.035 123.587 122.820 -0.446 0.000 2.371 167 A HA 0.688 5.004 4.320 -0.008 0.000 0.311 167 A C -0.371 177.003 177.584 -0.350 0.000 1.068 167 A CA -0.869 50.801 52.037 -0.612 0.000 0.744 167 A CB 1.517 19.906 19.000 -1.018 0.000 1.239 167 A HN 0.901 nan 8.150 nan 0.000 0.435 168 V N 4.613 124.362 119.914 -0.275 0.000 2.381 168 V HA 0.055 4.170 4.120 -0.008 0.000 0.257 168 V C 1.875 177.894 176.094 -0.126 0.000 1.057 168 V CA 0.538 62.757 62.300 -0.135 0.000 1.013 168 V CB 0.053 31.847 31.823 -0.048 0.000 1.069 168 V HN 1.061 nan 8.190 nan 0.000 0.484 169 V N 2.458 122.311 119.914 -0.102 0.000 2.363 169 V HA -0.196 3.919 4.120 -0.008 0.000 0.254 169 V C 1.275 177.352 176.094 -0.028 0.000 1.074 169 V CA 1.627 63.888 62.300 -0.065 0.000 1.069 169 V CB -0.496 31.302 31.823 -0.041 0.000 0.659 169 V HN 0.670 nan 8.190 nan 0.000 0.455 170 K N 3.161 123.552 120.400 -0.014 0.000 2.284 170 K HA 0.387 4.703 4.320 -0.008 0.000 0.287 170 K C -2.263 174.353 176.600 0.026 0.000 1.081 170 K CA -2.323 53.969 56.287 0.008 0.000 0.910 170 K CB 0.725 33.231 32.500 0.011 0.000 1.088 170 K HN 0.436 nan 8.250 nan 0.000 0.478 171 P HA 0.099 nan 4.420 nan 0.000 0.274 171 P C -1.153 176.199 177.300 0.087 0.000 1.231 171 P CA -0.556 62.585 63.100 0.067 0.000 0.790 171 P CB 1.188 32.924 31.700 0.060 0.000 0.951 172 A N 2.764 125.665 122.820 0.134 0.000 2.391 172 A HA 0.295 4.610 4.320 -0.008 0.000 0.316 172 A C -0.107 177.654 177.584 0.296 0.000 1.381 172 A CA -0.467 51.681 52.037 0.184 0.000 0.998 172 A CB -0.910 18.186 19.000 0.160 0.000 1.147 172 A HN 0.433 nan 8.150 nan 0.000 0.545 173 N N 2.222 121.041 118.700 0.198 0.000 2.426 173 N HA 0.738 5.473 4.740 -0.008 0.000 0.275 173 N C -0.705 174.923 175.510 0.196 0.000 1.019 173 N CA -0.053 53.058 53.050 0.101 0.000 0.941 173 N CB 1.030 39.526 38.487 0.015 0.000 1.123 173 N HN 0.597 nan 8.380 nan 0.000 0.486 174 F N -1.217 118.721 119.950 -0.020 0.000 2.713 174 F HA 0.824 5.347 4.527 -0.006 0.000 0.311 174 F C -0.928 174.858 175.800 -0.023 0.000 1.141 174 F CA -1.626 56.361 58.000 -0.023 0.000 0.939 174 F CB 0.702 39.684 39.000 -0.030 0.000 1.325 174 F HN 0.353 nan 8.300 nan 0.000 0.453 175 A N 1.779 124.674 122.820 0.126 0.000 2.304 175 A HA 0.803 5.119 4.320 -0.008 0.000 0.301 175 A C -1.561 176.094 177.584 0.119 0.000 1.132 175 A CA -0.611 51.439 52.037 0.021 0.000 0.819 175 A CB 1.281 20.300 19.000 0.032 0.000 1.094 175 A HN 1.204 nan 8.150 nan 0.000 0.492 176 L N 0.872 122.106 121.223 0.019 0.000 2.528 176 L HA 0.416 4.752 4.340 -0.008 0.000 0.267 176 L C -0.128 176.750 176.870 0.014 0.000 0.961 176 L CA 0.140 55.024 54.840 0.073 0.000 0.866 176 L CB 0.826 42.955 42.059 0.117 0.000 1.248 176 L HN 0.970 nan 8.230 nan 0.000 0.404 177 E N 3.967 124.180 120.200 0.022 0.000 2.210 177 E HA -0.261 4.084 4.350 -0.008 0.000 0.201 177 E C -0.344 176.251 176.600 -0.008 0.000 1.339 177 E CA 1.012 57.416 56.400 0.005 0.000 0.699 177 E CB -0.692 29.009 29.700 0.002 0.000 1.126 177 E HN 0.899 nan 8.360 nan 0.000 0.355 178 D N -0.961 119.435 120.400 -0.007 0.000 3.012 178 D HA -0.215 4.420 4.640 -0.008 0.000 0.222 178 D C -0.150 176.133 176.300 -0.028 0.000 1.167 178 D CA 1.251 55.242 54.000 -0.015 0.000 0.854 178 D CB -0.052 40.741 40.800 -0.012 0.000 1.107 178 D HN 0.298 nan 8.370 nan 0.000 0.421 179 R N -0.423 120.050 120.500 -0.044 0.000 2.739 179 R HA 0.485 4.820 4.340 -0.008 0.000 0.271 179 R C -0.519 175.714 176.300 -0.112 0.000 1.010 179 R CA -0.846 55.213 56.100 -0.068 0.000 0.897 179 R CB 1.368 31.626 30.300 -0.070 0.000 1.236 179 R HN 0.007 nan 8.270 nan 0.000 0.466 180 L N 1.057 122.203 121.223 -0.130 0.000 2.371 180 L HA 0.319 4.655 4.340 -0.008 0.000 0.272 180 L C -0.242 176.453 176.870 -0.290 0.000 1.124 180 L CA 0.311 55.034 54.840 -0.195 0.000 0.816 180 L CB 0.814 42.792 42.059 -0.136 0.000 1.129 180 L HN 0.544 nan 8.230 nan 0.000 0.448 181 E N 1.546 121.429 120.200 -0.528 0.000 2.248 181 E HA 0.386 4.732 4.350 -0.008 0.000 0.267 181 E C -1.524 174.736 176.600 -0.567 0.000 0.877 181 E CA -0.401 55.629 56.400 -0.617 0.000 0.759 181 E CB 1.851 31.025 29.700 -0.877 0.000 1.182 181 E HN 0.443 nan 8.360 nan 0.000 0.418 182 S N 3.762 119.302 115.700 -0.265 0.000 2.520 182 S HA 0.346 4.811 4.470 -0.008 0.000 0.324 182 S C -1.060 173.538 174.600 -0.003 0.000 1.069 182 S CA -0.685 57.453 58.200 -0.103 0.000 1.121 182 S CB 0.226 63.388 63.200 -0.062 0.000 0.971 182 S HN 0.416 nan 8.310 nan 0.000 0.463 183 K N 5.381 125.851 120.400 0.117 0.000 2.244 183 K HA 0.579 4.895 4.320 -0.008 0.000 0.260 183 K C -1.294 175.424 176.600 0.197 0.000 0.951 183 K CA -0.694 55.709 56.287 0.194 0.000 0.826 183 K CB 0.886 33.580 32.500 0.324 0.000 1.108 183 K HN 0.588 nan 8.250 nan 0.000 0.433 184 L N 2.499 123.856 121.223 0.224 0.000 2.334 184 L HA 0.337 4.673 4.340 -0.008 0.000 0.273 184 L C -0.708 176.355 176.870 0.322 0.000 1.013 184 L CA -0.887 54.079 54.840 0.211 0.000 0.816 184 L CB 1.821 43.995 42.059 0.192 0.000 1.278 184 L HN 0.699 nan 8.230 nan 0.000 0.431 185 D N 1.691 122.200 120.400 0.182 0.000 2.441 185 D HA 0.223 4.858 4.640 -0.008 0.000 0.231 185 D C -1.219 175.041 176.300 -0.066 0.000 1.073 185 D CA -0.194 53.893 54.000 0.145 0.000 0.850 185 D CB 0.486 41.437 40.800 0.252 0.000 1.062 185 D HN 0.129 nan 8.370 nan 0.000 0.524 186 Y N 2.020 122.297 120.300 -0.038 0.000 2.313 186 Y HA 0.296 4.842 4.550 -0.008 0.000 0.332 186 Y C 0.556 176.375 175.900 -0.134 0.000 1.071 186 Y CA -0.323 57.715 58.100 -0.105 0.000 1.169 186 Y CB 1.242 39.748 38.460 0.077 0.000 1.192 186 Y HN 0.149 nan 8.280 nan 0.000 0.487 187 Q N 4.138 123.838 119.800 -0.166 0.000 2.327 187 Q HA 0.402 4.738 4.340 -0.008 0.000 0.270 187 Q C -1.563 174.406 176.000 -0.052 0.000 1.022 187 Q CA -1.094 54.583 55.803 -0.210 0.000 0.773 187 Q CB 2.570 31.144 28.738 -0.273 0.000 1.251 187 Q HN 0.484 nan 8.270 nan 0.000 0.457 188 L N 2.985 124.205 121.223 -0.004 0.000 2.264 188 L HA 0.382 4.718 4.340 -0.008 0.000 0.287 188 L C -0.774 176.014 176.870 -0.137 0.000 1.039 188 L CA -0.085 54.775 54.840 0.034 0.000 0.829 188 L CB 0.804 42.818 42.059 -0.076 0.000 1.211 188 L HN 0.484 nan 8.230 nan 0.000 0.427 189 R N 5.887 126.344 120.500 -0.072 0.000 2.229 189 R HA 0.698 5.033 4.340 -0.008 0.000 0.328 189 R C -0.709 175.565 176.300 -0.044 0.000 1.009 189 R CA -0.291 55.768 56.100 -0.069 0.000 0.864 189 R CB 0.792 31.073 30.300 -0.031 0.000 1.085 189 R HN 0.774 nan 8.270 nan 0.000 0.453 190 I N -0.877 119.669 120.570 -0.040 0.000 2.969 190 I HA 0.643 4.808 4.170 -0.008 0.000 0.307 190 I C -0.784 175.474 176.117 0.235 0.000 1.149 190 I CA -0.885 60.450 61.300 0.058 0.000 1.008 190 I CB 2.628 40.574 38.000 -0.090 0.000 1.232 190 I HN 0.502 nan 8.210 nan 0.000 0.435 191 S N 2.562 118.483 115.700 0.368 0.000 2.547 191 S HA 0.550 5.016 4.470 -0.008 0.000 0.281 191 S C -0.641 174.123 174.600 0.273 0.000 1.118 191 S CA -0.927 57.479 58.200 0.344 0.000 0.947 191 S CB 1.888 65.209 63.200 0.201 0.000 1.053 191 S HN 0.929 nan 8.310 nan 0.000 0.482 192 R N 1.587 122.041 120.500 -0.077 0.000 2.491 192 R HA 0.133 4.468 4.340 -0.008 0.000 0.283 192 R C -0.357 175.782 176.300 -0.268 0.000 1.072 192 R CA -0.042 55.647 56.100 -0.685 0.000 1.048 192 R CB 0.342 30.085 30.300 -0.929 0.000 0.983 192 R HN 0.760 nan 8.270 nan 0.000 0.450 193 Q N 4.666 124.283 119.800 -0.305 0.000 2.452 193 Q HA 0.020 4.356 4.340 -0.008 0.000 0.230 193 Q C -0.136 175.771 176.000 -0.154 0.000 1.180 193 Q CA -0.211 55.466 55.803 -0.210 0.000 0.914 193 Q CB 0.342 28.994 28.738 -0.142 0.000 1.408 193 Q HN 0.708 nan 8.270 nan 0.000 0.520 194 Y N -0.122 120.144 120.300 -0.056 0.000 2.509 194 Y HA -0.138 4.407 4.550 -0.008 0.000 0.293 194 Y C 1.434 177.405 175.900 0.120 0.000 1.133 194 Y CA -0.065 57.976 58.100 -0.099 0.000 1.283 194 Y CB -0.405 37.832 38.460 -0.372 0.000 1.001 194 Y HN 0.531 nan 8.280 nan 0.000 0.555 195 F N 2.855 122.639 119.950 -0.276 0.000 2.050 195 F HA -0.430 4.093 4.527 -0.008 0.000 0.294 195 F C 2.697 178.496 175.800 -0.001 0.000 1.113 195 F CA 3.085 61.012 58.000 -0.122 0.000 1.225 195 F CB -0.923 37.961 39.000 -0.193 0.000 0.953 195 F HN 0.227 nan 8.300 nan 0.000 0.501 196 S N -1.132 114.655 115.700 0.146 0.000 2.419 196 S HA -0.275 4.190 4.470 -0.008 0.000 0.235 196 S C 1.820 176.291 174.600 -0.216 0.000 1.019 196 S CA 1.375 59.553 58.200 -0.037 0.000 0.982 196 S CB -1.494 61.670 63.200 -0.059 0.000 0.789 196 S HN 0.600 nan 8.310 nan 0.000 0.490 197 Y N 1.641 121.865 120.300 -0.126 0.000 2.333 197 Y HA 0.061 4.607 4.550 -0.008 0.000 0.290 197 Y C 2.180 177.991 175.900 -0.148 0.000 1.144 197 Y CA 0.704 58.717 58.100 -0.144 0.000 1.228 197 Y CB -0.607 37.710 38.460 -0.237 0.000 0.985 197 Y HN 0.244 nan 8.280 nan 0.000 0.542 198 I N 0.714 121.258 120.570 -0.044 0.000 2.090 198 I HA -0.233 3.932 4.170 -0.008 0.000 0.236 198 I C -0.411 175.595 176.117 -0.185 0.000 1.064 198 I CA 1.306 62.534 61.300 -0.120 0.000 1.324 198 I CB -1.471 36.430 38.000 -0.166 0.000 1.044 198 I HN 0.089 nan 8.210 nan 0.000 0.399 199 P HA -0.035 nan 4.420 nan 0.000 0.231 199 P C 0.726 177.971 177.300 -0.092 0.000 1.168 199 P CA 1.320 64.333 63.100 -0.145 0.000 0.779 199 P CB -0.050 31.578 31.700 -0.120 0.000 0.844 200 N N -0.508 118.137 118.700 -0.092 0.000 2.402 200 N HA 0.114 4.850 4.740 -0.008 0.000 0.174 200 N C 1.729 177.244 175.510 0.008 0.000 1.027 200 N CA 0.873 53.904 53.050 -0.032 0.000 0.891 200 N CB 0.403 38.851 38.487 -0.066 0.000 1.016 200 N HN 0.266 nan 8.380 nan 0.000 0.439 201 I N -0.387 120.140 120.570 -0.072 0.000 3.878 201 I HA 0.118 4.283 4.170 -0.008 0.000 0.273 201 I C 1.746 177.672 176.117 -0.317 0.000 1.165 201 I CA -0.011 61.210 61.300 -0.132 0.000 1.360 201 I CB 0.290 38.328 38.000 0.063 0.000 1.539 201 I HN -0.176 nan 8.210 nan 0.000 0.447 202 I N 1.431 121.883 120.570 -0.196 0.000 2.058 202 I HA -0.301 3.865 4.170 -0.008 0.000 0.235 202 I C 2.454 178.341 176.117 -0.383 0.000 1.053 202 I CA 1.861 63.030 61.300 -0.218 0.000 1.313 202 I CB -0.518 37.432 38.000 -0.085 0.000 1.039 202 I HN 0.149 nan 8.210 nan 0.000 0.396 203 L N 0.309 121.273 121.223 -0.430 0.000 1.989 203 L HA -0.166 4.170 4.340 -0.008 0.000 0.211 203 L C -0.186 176.113 176.870 -0.952 0.000 1.071 203 L CA 1.742 56.130 54.840 -0.754 0.000 0.749 203 L CB -2.213 39.428 42.059 -0.697 0.000 0.890 203 L HN 0.191 nan 8.230 nan 0.000 0.431 204 P HA -0.232 nan 4.420 nan 0.000 0.216 204 P C 1.846 178.814 177.300 -0.555 0.000 1.153 204 P CA 1.650 64.513 63.100 -0.395 0.000 0.858 204 P CB -0.039 31.499 31.700 -0.269 0.000 0.789 205 M N -1.400 117.719 119.600 -0.801 0.000 2.159 205 M HA -0.141 4.334 4.480 -0.008 0.000 0.263 205 M C 1.809 177.804 176.300 -0.508 0.000 1.063 205 M CA 1.770 56.691 55.300 -0.632 0.000 1.110 205 M CB -0.496 31.786 32.600 -0.529 0.000 1.374 205 M HN -0.124 nan 8.290 nan 0.000 0.411 206 L N -0.762 120.066 121.223 -0.658 0.000 2.027 206 L HA -0.177 4.158 4.340 -0.008 0.000 0.206 206 L C 2.301 178.492 176.870 -1.131 0.000 1.074 206 L CA 0.917 55.148 54.840 -1.014 0.000 0.745 206 L CB -0.799 40.715 42.059 -0.910 0.000 0.898 206 L HN 0.205 nan 8.230 nan 0.000 0.433 207 F N 0.918 120.494 119.950 -0.624 0.000 2.065 207 F HA -0.270 4.252 4.527 -0.007 0.000 0.298 207 F C 2.511 178.122 175.800 -0.315 0.000 1.112 207 F CA 1.644 59.433 58.000 -0.351 0.000 1.212 207 F CB -1.211 37.684 39.000 -0.174 0.000 0.975 207 F HN 0.086 nan 8.300 nan 0.000 0.476 208 I N -1.805 118.718 120.570 -0.078 0.000 2.286 208 I HA -0.202 3.964 4.170 -0.008 0.000 0.248 208 I C 2.294 178.313 176.117 -0.163 0.000 1.115 208 I CA 1.379 62.648 61.300 -0.050 0.000 1.392 208 I CB -0.962 37.072 38.000 0.057 0.000 1.065 208 I HN 0.132 nan 8.210 nan 0.000 0.418 209 L N 0.394 121.359 121.223 -0.429 0.000 2.027 209 L HA -0.078 4.257 4.340 -0.008 0.000 0.206 209 L C 2.268 178.557 176.870 -0.969 0.000 1.074 209 L CA 1.855 56.215 54.840 -0.800 0.000 0.745 209 L CB -0.694 40.707 42.059 -1.096 0.000 0.898 209 L HN 0.115 nan 8.230 nan 0.000 0.433 210 F N -0.004 119.476 119.950 -0.785 0.000 2.134 210 F HA -0.148 4.374 4.527 -0.007 0.000 0.299 210 F C 2.464 178.106 175.800 -0.265 0.000 1.097 210 F CA 1.002 58.662 58.000 -0.567 0.000 1.264 210 F CB -1.200 37.655 39.000 -0.242 0.000 1.001 210 F HN 0.058 nan 8.300 nan 0.000 0.479 211 I N 0.100 120.654 120.570 -0.027 0.000 2.264 211 I HA -0.350 3.816 4.170 -0.008 0.000 0.248 211 I C 2.646 178.735 176.117 -0.047 0.000 1.111 211 I CA 1.682 62.970 61.300 -0.020 0.000 1.382 211 I CB -0.593 37.394 38.000 -0.021 0.000 1.060 211 I HN 0.204 nan 8.210 nan 0.000 0.418 212 S N 0.385 116.003 115.700 -0.136 0.000 2.383 212 S HA -0.218 4.248 4.470 -0.008 0.000 0.229 212 S C 1.699 176.228 174.600 -0.118 0.000 1.030 212 S CA 0.868 58.988 58.200 -0.133 0.000 1.002 212 S CB -0.667 62.396 63.200 -0.228 0.000 0.829 212 S HN 0.484 nan 8.310 nan 0.000 0.467 213 W N 3.012 124.174 121.300 -0.230 0.000 2.611 213 W HA 0.107 4.763 4.660 -0.008 0.000 0.251 213 W C 2.716 179.190 176.519 -0.075 0.000 1.265 213 W CA 0.885 58.065 57.345 -0.275 0.000 1.295 213 W CB -1.826 27.725 29.460 0.152 0.000 1.129 213 W HN 0.665 nan 8.180 nan 0.000 0.630 214 T N -2.480 112.178 114.554 0.174 0.000 3.007 214 T HA 0.022 4.368 4.350 -0.008 0.000 0.270 214 T C 1.911 176.713 174.700 0.170 0.000 1.107 214 T CA 1.213 63.446 62.100 0.222 0.000 1.118 214 T CB -0.331 68.588 68.868 0.084 0.000 0.889 214 T HN 0.015 nan 8.240 nan 0.000 0.506 215 A N 0.578 123.340 122.820 -0.097 0.000 2.172 215 A HA 0.218 4.533 4.320 -0.008 0.000 0.216 215 A C 1.529 179.029 177.584 -0.140 0.000 1.154 215 A CA 0.521 52.462 52.037 -0.160 0.000 0.701 215 A CB -1.011 17.823 19.000 -0.276 0.000 0.789 215 A HN 0.553 nan 8.150 nan 0.000 0.465 216 F N -2.336 117.625 119.950 0.017 0.000 2.748 216 F HA 0.052 4.574 4.527 -0.008 0.000 0.299 216 F C 1.205 176.732 175.800 -0.455 0.000 1.154 216 F CA -0.347 57.468 58.000 -0.308 0.000 1.446 216 F CB -0.203 38.437 39.000 -0.600 0.000 1.112 216 F HN 0.458 nan 8.300 nan 0.000 0.584 217 W N -0.100 121.266 121.300 0.110 0.000 2.506 217 W HA 0.389 5.045 4.660 -0.008 0.000 0.394 217 W C 0.324 176.869 176.519 0.042 0.000 0.920 217 W CA -0.148 57.239 57.345 0.070 0.000 2.221 217 W CB 0.408 29.903 29.460 0.058 0.000 1.197 217 W HN -0.204 nan 8.180 nan 0.000 0.627 218 S N -0.099 115.703 115.700 0.171 0.000 2.541 218 S HA 0.387 4.853 4.470 -0.008 0.000 0.280 218 S C 0.747 175.401 174.600 0.089 0.000 1.112 218 S CA -0.180 58.090 58.200 0.117 0.000 0.925 218 S CB 1.517 64.772 63.200 0.093 0.000 1.067 218 S HN 0.074 nan 8.310 nan 0.000 0.479 219 T N 0.212 114.817 114.554 0.085 0.000 3.040 219 T HA 0.226 4.571 4.350 -0.008 0.000 0.250 219 T C 0.796 175.566 174.700 0.117 0.000 1.058 219 T CA 0.010 62.162 62.100 0.087 0.000 0.988 219 T CB 0.059 68.965 68.868 0.064 0.000 0.993 219 T HN 0.468 nan 8.240 nan 0.000 0.519 220 S N 1.315 117.079 115.700 0.107 0.000 2.416 220 S HA 0.215 4.680 4.470 -0.008 0.000 0.302 220 S C 0.757 175.442 174.600 0.141 0.000 1.120 220 S CA -0.835 57.433 58.200 0.113 0.000 1.067 220 S CB -0.245 62.996 63.200 0.068 0.000 1.057 220 S HN 0.394 nan 8.310 nan 0.000 0.518 221 Y N 5.357 125.684 120.300 0.044 0.000 2.128 221 Y HA -0.181 4.364 4.550 -0.008 0.000 0.284 221 Y C 2.191 178.056 175.900 -0.059 0.000 1.154 221 Y CA 2.477 60.564 58.100 -0.023 0.000 1.149 221 Y CB -0.243 38.126 38.460 -0.152 0.000 0.976 221 Y HN 0.787 nan 8.280 nan 0.000 0.505 222 E N 0.310 120.462 120.200 -0.080 0.000 2.118 222 E HA -0.226 4.119 4.350 -0.008 0.000 0.195 222 E C 2.309 178.827 176.600 -0.136 0.000 0.992 222 E CA 1.376 57.678 56.400 -0.162 0.000 0.804 222 E CB -1.111 28.558 29.700 -0.052 0.000 0.741 222 E HN 0.549 nan 8.360 nan 0.000 0.458 223 A N 1.726 124.506 122.820 -0.067 0.000 1.930 223 A HA -0.120 4.195 4.320 -0.008 0.000 0.215 223 A C 1.986 179.527 177.584 -0.072 0.000 1.176 223 A CA 1.213 53.220 52.037 -0.050 0.000 0.632 223 A CB -0.349 18.645 19.000 -0.011 0.000 0.819 223 A HN 0.129 nan 8.150 nan 0.000 0.445 224 N N 0.378 119.030 118.700 -0.081 0.000 2.084 224 N HA -0.120 4.616 4.740 -0.008 0.000 0.190 224 N C 1.698 177.120 175.510 -0.148 0.000 1.030 224 N CA 1.530 54.525 53.050 -0.092 0.000 0.849 224 N CB -0.806 37.658 38.487 -0.038 0.000 1.012 224 N HN 0.190 nan 8.380 nan 0.000 0.423 225 V N 1.325 121.072 119.914 -0.279 0.000 2.324 225 V HA -0.263 3.853 4.120 -0.008 0.000 0.250 225 V C 2.169 178.166 176.094 -0.161 0.000 1.060 225 V CA 1.927 64.047 62.300 -0.300 0.000 1.042 225 V CB -0.861 30.640 31.823 -0.536 0.000 0.650 225 V HN 0.396 nan 8.190 nan 0.000 0.450 226 T N -0.069 114.404 114.554 -0.136 0.000 2.674 226 T HA -0.140 4.205 4.350 -0.008 0.000 0.265 226 T C 1.868 176.537 174.700 -0.051 0.000 1.039 226 T CA 1.627 63.679 62.100 -0.080 0.000 1.150 226 T CB -0.295 68.532 68.868 -0.068 0.000 0.864 226 T HN 0.284 nan 8.240 nan 0.000 0.427 227 L N 0.690 121.882 121.223 -0.051 0.000 1.989 227 L HA -0.144 4.192 4.340 -0.008 0.000 0.211 227 L C 2.651 179.520 176.870 -0.001 0.000 1.071 227 L CA 1.267 56.088 54.840 -0.031 0.000 0.749 227 L CB -0.564 41.468 42.059 -0.046 0.000 0.890 227 L HN 0.168 nan 8.230 nan 0.000 0.431 228 V N -1.426 118.485 119.914 -0.006 0.000 2.323 228 V HA -0.202 3.914 4.120 -0.008 0.000 0.244 228 V C 2.307 178.469 176.094 0.114 0.000 1.041 228 V CA 1.276 63.622 62.300 0.077 0.000 1.025 228 V CB -0.185 31.665 31.823 0.044 0.000 0.656 228 V HN 0.174 nan 8.190 nan 0.000 0.451 229 V N 0.000 119.934 119.914 0.032 0.000 2.261 229 V HA -0.249 3.866 4.120 -0.008 0.000 0.246 229 V C 2.642 178.731 176.094 -0.008 0.000 1.047 229 V CA 2.404 64.711 62.300 0.012 0.000 1.015 229 V CB -0.730 31.085 31.823 -0.013 0.000 0.642 229 V HN 0.534 nan 8.190 nan 0.000 0.446 230 S N 0.475 116.170 115.700 -0.008 0.000 2.359 230 S HA -0.259 4.206 4.470 -0.008 0.000 0.223 230 S C 2.200 176.795 174.600 -0.008 0.000 1.039 230 S CA 2.279 60.472 58.200 -0.011 0.000 1.042 230 S CB -0.627 62.567 63.200 -0.009 0.000 0.915 230 S HN 0.888 nan 8.310 nan 0.000 0.439 231 T N 1.023 115.596 114.554 0.032 0.000 2.788 231 T HA -0.049 4.296 4.350 -0.008 0.000 0.268 231 T C 1.759 176.388 174.700 -0.119 0.000 1.044 231 T CA 1.205 63.345 62.100 0.066 0.000 1.139 231 T CB -0.578 68.403 68.868 0.188 0.000 0.867 231 T HN 0.225 nan 8.240 nan 0.000 0.454 232 L N 0.818 121.854 121.223 -0.313 0.000 2.083 232 L HA 0.149 4.485 4.340 -0.008 0.000 0.209 232 L C 2.323 179.004 176.870 -0.315 0.000 1.083 232 L CA 1.349 55.752 54.840 -0.728 0.000 0.752 232 L CB -0.679 41.122 42.059 -0.429 0.000 0.899 232 L HN 0.308 nan 8.230 nan 0.000 0.433 233 I N -0.360 120.127 120.570 -0.138 0.000 2.179 233 I HA -0.295 3.871 4.170 -0.008 0.000 0.242 233 I C 2.573 178.652 176.117 -0.063 0.000 1.088 233 I CA 1.268 62.527 61.300 -0.069 0.000 1.357 233 I CB -0.562 37.413 38.000 -0.041 0.000 1.051 233 I HN 0.371 nan 8.210 nan 0.000 0.409 234 A N -0.279 122.517 122.820 -0.041 0.000 1.972 234 A HA -0.308 4.007 4.320 -0.008 0.000 0.219 234 A C 2.129 179.769 177.584 0.093 0.000 1.169 234 A CA 2.095 54.138 52.037 0.009 0.000 0.635 234 A CB -0.963 18.087 19.000 0.084 0.000 0.810 234 A HN 0.567 nan 8.150 nan 0.000 0.446 235 H N -0.407 118.606 119.070 -0.094 0.000 2.363 235 H HA 0.034 4.586 4.556 -0.007 0.000 0.301 235 H C 1.729 177.002 175.328 -0.090 0.000 1.074 235 H CA 1.767 57.746 56.048 -0.114 0.000 1.354 235 H CB -0.221 29.260 29.762 -0.467 0.000 1.397 235 H HN 0.403 nan 8.280 nan 0.000 0.516 236 I N 0.430 120.943 120.570 -0.096 0.000 2.194 236 I HA -0.328 3.838 4.170 -0.008 0.000 0.246 236 I C 2.696 178.783 176.117 -0.051 0.000 1.093 236 I CA 1.165 62.465 61.300 0.001 0.000 1.355 236 I CB -0.480 37.563 38.000 0.071 0.000 1.046 236 I HN 0.471 nan 8.210 nan 0.000 0.413 237 A N 0.660 123.418 122.820 -0.105 0.000 1.865 237 A HA -0.234 4.081 4.320 -0.008 0.000 0.217 237 A C 2.109 179.551 177.584 -0.237 0.000 1.191 237 A CA 1.723 53.645 52.037 -0.192 0.000 0.623 237 A CB -1.088 17.738 19.000 -0.291 0.000 0.826 237 A HN 0.330 nan 8.150 nan 0.000 0.444 238 F N 0.460 120.321 119.950 -0.148 0.000 2.134 238 F HA -0.192 4.330 4.527 -0.008 0.000 0.299 238 F C 2.369 178.079 175.800 -0.150 0.000 1.097 238 F CA 1.632 59.541 58.000 -0.152 0.000 1.264 238 F CB -0.621 38.269 39.000 -0.184 0.000 1.001 238 F HN 0.339 nan 8.300 nan 0.000 0.479 239 N N 1.249 119.913 118.700 -0.060 0.000 2.043 239 N HA -0.217 4.519 4.740 -0.008 0.000 0.193 239 N C 1.841 177.365 175.510 0.023 0.000 1.037 239 N CA 1.884 54.924 53.050 -0.017 0.000 0.851 239 N CB -0.577 37.937 38.487 0.044 0.000 1.027 239 N HN 0.314 nan 8.380 nan 0.000 0.422 240 I N 0.106 120.677 120.570 0.002 0.000 2.163 240 I HA -0.277 3.888 4.170 -0.008 0.000 0.243 240 I C 2.268 178.377 176.117 -0.014 0.000 1.085 240 I CA 0.791 62.086 61.300 -0.009 0.000 1.347 240 I CB -0.340 37.645 38.000 -0.024 0.000 1.044 240 I HN 0.204 nan 8.210 nan 0.000 0.408 241 L N 0.444 121.651 121.223 -0.025 0.000 2.042 241 L HA -0.185 4.151 4.340 -0.008 0.000 0.210 241 L C 2.369 179.267 176.870 0.046 0.000 1.076 241 L CA 1.822 56.657 54.840 -0.008 0.000 0.749 241 L CB -0.488 41.551 42.059 -0.034 0.000 0.893 241 L HN -0.022 nan 8.230 nan 0.000 0.432 242 V N 0.649 120.611 119.914 0.079 0.000 2.270 242 V HA -0.282 3.833 4.120 -0.008 0.000 0.245 242 V C 2.618 178.734 176.094 0.037 0.000 1.043 242 V CA 1.927 64.295 62.300 0.113 0.000 1.014 242 V CB -0.866 31.044 31.823 0.146 0.000 0.645 242 V HN 0.748 nan 8.190 nan 0.000 0.447 243 E N 1.183 121.384 120.200 0.002 0.000 2.204 243 E HA -0.260 4.086 4.350 -0.008 0.000 0.195 243 E C 1.998 178.559 176.600 -0.065 0.000 0.990 243 E CA 1.852 58.223 56.400 -0.049 0.000 0.821 243 E CB -0.626 29.053 29.700 -0.035 0.000 0.750 243 E HN 0.710 nan 8.360 nan 0.000 0.477 244 T N -1.134 113.400 114.554 -0.033 0.000 2.915 244 T HA -0.060 4.285 4.350 -0.008 0.000 0.269 244 T C 1.597 176.278 174.700 -0.031 0.000 1.071 244 T CA 1.015 63.095 62.100 -0.032 0.000 1.132 244 T CB -0.232 68.625 68.868 -0.018 0.000 0.878 244 T HN 0.053 nan 8.240 nan 0.000 0.479 245 N N 0.693 119.384 118.700 -0.015 0.000 2.336 245 N HA 0.321 5.056 4.740 -0.008 0.000 0.189 245 N C -0.250 175.211 175.510 -0.083 0.000 1.113 245 N CA 0.119 53.177 53.050 0.013 0.000 0.858 245 N CB 0.153 38.706 38.487 0.110 0.000 0.970 245 N HN 0.498 nan 8.380 nan 0.000 0.471 246 L N 0.942 122.040 121.223 -0.209 0.000 2.371 246 L HA 0.512 4.847 4.340 -0.008 0.000 0.262 246 L C -2.342 174.288 176.870 -0.400 0.000 1.006 246 L CA -1.872 52.696 54.840 -0.453 0.000 0.818 246 L CB 2.820 44.524 42.059 -0.591 0.000 1.354 246 L HN -0.166 nan 8.230 nan 0.000 0.415 247 P HA 0.175 nan 4.420 nan 0.000 0.278 247 P C -1.397 175.704 177.300 -0.333 0.000 1.258 247 P CA -0.669 62.228 63.100 -0.339 0.000 0.811 247 P CB 0.716 32.256 31.700 -0.268 0.000 1.063 248 K N 0.854 121.125 120.400 -0.214 0.000 2.315 248 K HA 0.225 4.540 4.320 -0.008 0.000 0.291 248 K C 0.470 176.934 176.600 -0.227 0.000 1.074 248 K CA -0.026 56.142 56.287 -0.199 0.000 0.936 248 K CB -0.257 32.163 32.500 -0.132 0.000 1.049 248 K HN 0.492 nan 8.250 nan 0.000 0.471 249 T N -0.049 114.305 114.554 -0.334 0.000 2.882 249 T HA 0.276 4.621 4.350 -0.008 0.000 0.287 249 T C -1.344 173.115 174.700 -0.403 0.000 0.992 249 T CA -1.710 60.077 62.100 -0.521 0.000 1.076 249 T CB 1.310 69.550 68.868 -1.046 0.000 0.961 249 T HN 0.333 nan 8.240 nan 0.000 0.490 250 P HA 0.145 nan 4.420 nan 0.000 0.245 250 P C -0.486 176.813 177.300 -0.001 0.000 1.212 250 P CA 0.088 63.134 63.100 -0.090 0.000 0.774 250 P CB -0.380 31.329 31.700 0.015 0.000 0.999 251 Y N -2.669 117.655 120.300 0.040 0.000 2.598 251 Y HA 0.746 5.292 4.550 -0.008 0.000 0.340 251 Y C 0.075 176.026 175.900 0.086 0.000 1.038 251 Y CA -2.385 55.749 58.100 0.056 0.000 1.100 251 Y CB 0.459 38.960 38.460 0.070 0.000 1.281 251 Y HN -0.370 nan 8.280 nan 0.000 0.488 252 M N 3.010 122.815 119.600 0.341 0.000 2.180 252 M HA 0.334 4.810 4.480 -0.008 0.000 0.358 252 M C -0.192 176.433 176.300 0.542 0.000 1.233 252 M CA -0.069 55.423 55.300 0.320 0.000 1.114 252 M CB 0.928 33.702 32.600 0.290 0.000 1.594 252 M HN 0.909 nan 8.290 nan 0.000 0.467 253 T N 1.839 116.617 114.554 0.373 0.000 2.934 253 T HA 0.239 4.585 4.350 -0.008 0.000 0.283 253 T C 0.808 175.519 174.700 0.019 0.000 1.005 253 T CA -0.502 61.814 62.100 0.361 0.000 1.041 253 T CB 0.540 69.568 68.868 0.267 0.000 1.042 253 T HN 0.731 nan 8.240 nan 0.000 0.505 254 Y N 1.821 121.859 120.300 -0.437 0.000 2.097 254 Y HA -0.179 4.366 4.550 -0.008 0.000 0.282 254 Y C 2.701 178.421 175.900 -0.300 0.000 1.152 254 Y CA 2.243 59.767 58.100 -0.959 0.000 1.136 254 Y CB -0.810 37.312 38.460 -0.564 0.000 0.975 254 Y HN 0.770 nan 8.280 nan 0.000 0.498 255 T N -0.056 114.424 114.554 -0.122 0.000 2.684 255 T HA -0.190 4.156 4.350 -0.008 0.000 0.267 255 T C 1.901 176.584 174.700 -0.028 0.000 1.036 255 T CA 1.509 63.570 62.100 -0.065 0.000 1.148 255 T CB -1.056 67.927 68.868 0.191 0.000 0.863 255 T HN 0.657 nan 8.240 nan 0.000 0.436 256 G N 1.034 109.850 108.800 0.027 0.000 2.446 256 G HA2 -0.093 3.863 3.960 -0.008 0.000 0.217 256 G HA3 -0.093 3.863 3.960 -0.008 0.000 0.217 256 G C 1.824 176.804 174.900 0.133 0.000 1.168 256 G CA 1.069 46.218 45.100 0.080 0.000 0.771 256 G HN 0.587 nan 8.290 nan 0.000 0.551 257 A N 0.995 123.857 122.820 0.071 0.000 1.851 257 A HA -0.057 4.259 4.320 -0.008 0.000 0.216 257 A C 2.427 180.111 177.584 0.167 0.000 1.195 257 A CA 1.602 53.730 52.037 0.152 0.000 0.622 257 A CB -0.543 18.514 19.000 0.096 0.000 0.831 257 A HN 0.375 nan 8.150 nan 0.000 0.444 258 I N 0.135 120.683 120.570 -0.038 0.000 2.091 258 I HA -0.316 3.850 4.170 -0.008 0.000 0.239 258 I C 2.386 178.602 176.117 0.165 0.000 1.061 258 I CA 1.581 62.870 61.300 -0.018 0.000 1.317 258 I CB -0.465 37.406 38.000 -0.215 0.000 1.031 258 I HN 0.341 nan 8.210 nan 0.000 0.401 259 I N 0.241 120.931 120.570 0.200 0.000 2.145 259 I HA -0.363 3.803 4.170 -0.008 0.000 0.244 259 I C 2.641 179.100 176.117 0.570 0.000 1.075 259 I CA 2.082 63.596 61.300 0.358 0.000 1.332 259 I CB -0.861 37.293 38.000 0.257 0.000 1.033 259 I HN 0.246 nan 8.210 nan 0.000 0.410 260 F N 1.284 121.461 119.950 0.378 0.000 2.113 260 F HA -0.254 4.269 4.527 -0.007 0.000 0.297 260 F C 2.791 178.847 175.800 0.427 0.000 1.103 260 F CA 1.653 59.901 58.000 0.413 0.000 1.248 260 F CB -0.188 38.943 39.000 0.217 0.000 0.999 260 F HN -0.108 nan 8.300 nan 0.000 0.475 261 M N 0.482 120.245 119.600 0.271 0.000 2.082 261 M HA -0.274 4.202 4.480 -0.008 0.000 0.258 261 M C 2.140 178.664 176.300 0.374 0.000 1.069 261 M CA 2.168 57.628 55.300 0.266 0.000 1.102 261 M CB -0.572 32.228 32.600 0.334 0.000 1.336 261 M HN 0.328 nan 8.290 nan 0.000 0.404 262 I N -0.511 120.244 120.570 0.308 0.000 2.248 262 I HA -0.344 3.821 4.170 -0.008 0.000 0.248 262 I C 2.011 178.249 176.117 0.202 0.000 1.107 262 I CA 1.535 62.949 61.300 0.190 0.000 1.373 262 I CB -0.626 37.344 38.000 -0.050 0.000 1.055 262 I HN 0.313 nan 8.210 nan 0.000 0.418 263 Y N 0.711 121.049 120.300 0.063 0.000 2.128 263 Y HA -0.252 4.293 4.550 -0.007 0.000 0.284 263 Y C 2.410 178.406 175.900 0.160 0.000 1.154 263 Y CA 1.557 59.701 58.100 0.074 0.000 1.149 263 Y CB -0.492 37.920 38.460 -0.081 0.000 0.976 263 Y HN 0.065 nan 8.280 nan 0.000 0.505 264 L N -1.764 119.572 121.223 0.188 0.000 2.042 264 L HA -0.262 4.074 4.340 -0.008 0.000 0.210 264 L C 2.142 179.166 176.870 0.258 0.000 1.076 264 L CA 1.388 56.321 54.840 0.156 0.000 0.749 264 L CB -0.803 41.258 42.059 0.004 0.000 0.893 264 L HN 0.158 nan 8.230 nan 0.000 0.432 265 F N -1.230 118.863 119.950 0.238 0.000 2.126 265 F HA -0.273 4.249 4.527 -0.008 0.000 0.299 265 F C 2.379 178.385 175.800 0.344 0.000 1.096 265 F CA 1.556 59.741 58.000 0.309 0.000 1.255 265 F CB -0.571 38.612 39.000 0.306 0.000 0.997 265 F HN -0.067 nan 8.300 nan 0.000 0.479 266 Y N -1.757 118.784 120.300 0.402 0.000 2.242 266 Y HA -0.245 4.300 4.550 -0.008 0.000 0.291 266 Y C 2.275 178.342 175.900 0.278 0.000 1.137 266 Y CA 1.425 59.684 58.100 0.265 0.000 1.181 266 Y CB -0.811 37.710 38.460 0.103 0.000 0.989 266 Y HN 0.033 nan 8.280 nan 0.000 0.527 267 F N -0.225 119.919 119.950 0.323 0.000 2.075 267 F HA -0.218 4.304 4.527 -0.007 0.000 0.297 267 F C 2.199 178.123 175.800 0.207 0.000 1.113 267 F CA 1.370 59.503 58.000 0.223 0.000 1.218 267 F CB -0.693 38.405 39.000 0.164 0.000 0.984 267 F HN -0.215 nan 8.300 nan 0.000 0.472 268 V N 0.468 120.551 119.914 0.283 0.000 2.343 268 V HA -0.319 3.797 4.120 -0.008 0.000 0.247 268 V C 2.724 179.021 176.094 0.338 0.000 1.051 268 V CA 1.796 64.224 62.300 0.214 0.000 1.036 268 V CB -1.665 30.224 31.823 0.109 0.000 0.654 268 V HN 0.470 nan 8.190 nan 0.000 0.451 269 A N -0.324 122.787 122.820 0.484 0.000 1.940 269 A HA -0.176 4.140 4.320 -0.008 0.000 0.219 269 A C 2.421 180.079 177.584 0.123 0.000 1.176 269 A CA 2.129 54.340 52.037 0.290 0.000 0.631 269 A CB -0.703 18.390 19.000 0.154 0.000 0.814 269 A HN 0.335 nan 8.150 nan 0.000 0.446 270 V N 0.701 120.654 119.914 0.064 0.000 2.295 270 V HA -0.258 3.858 4.120 -0.008 0.000 0.246 270 V C 2.469 178.542 176.094 -0.035 0.000 1.049 270 V CA 1.837 64.129 62.300 -0.012 0.000 1.024 270 V CB -0.624 31.157 31.823 -0.070 0.000 0.648 270 V HN 0.531 nan 8.190 nan 0.000 0.447 271 I N -0.035 120.457 120.570 -0.130 0.000 2.091 271 I HA -0.243 3.923 4.170 -0.008 0.000 0.239 271 I C 2.627 178.762 176.117 0.029 0.000 1.061 271 I CA 1.849 63.092 61.300 -0.095 0.000 1.317 271 I CB -1.467 36.459 38.000 -0.124 0.000 1.031 271 I HN 0.435 nan 8.210 nan 0.000 0.401 272 E N 1.504 121.767 120.200 0.105 0.000 2.033 272 E HA -0.207 4.138 4.350 -0.008 0.000 0.199 272 E C 2.364 179.047 176.600 0.138 0.000 1.011 272 E CA 1.781 58.266 56.400 0.142 0.000 0.815 272 E CB -0.289 29.556 29.700 0.241 0.000 0.755 272 E HN 0.269 nan 8.360 nan 0.000 0.451 273 V N 0.945 120.948 119.914 0.149 0.000 2.380 273 V HA -0.280 3.836 4.120 -0.008 0.000 0.251 273 V C 2.497 178.762 176.094 0.285 0.000 1.063 273 V CA 2.247 64.662 62.300 0.192 0.000 1.055 273 V CB -0.762 31.137 31.823 0.127 0.000 0.657 273 V HN 0.351 nan 8.190 nan 0.000 0.455 274 T N -0.611 114.075 114.554 0.221 0.000 2.732 274 T HA -0.134 4.212 4.350 -0.008 0.000 0.261 274 T C 1.937 176.689 174.700 0.088 0.000 1.040 274 T CA 1.530 63.725 62.100 0.159 0.000 1.145 274 T CB -0.208 68.722 68.868 0.103 0.000 0.866 274 T HN 0.265 nan 8.240 nan 0.000 0.427 275 V N 1.839 121.795 119.914 0.071 0.000 2.233 275 V HA -0.261 3.854 4.120 -0.008 0.000 0.247 275 V C 2.752 178.902 176.094 0.094 0.000 1.050 275 V CA 2.048 64.387 62.300 0.065 0.000 1.010 275 V CB -0.751 31.093 31.823 0.035 0.000 0.637 275 V HN 0.516 nan 8.190 nan 0.000 0.444 276 Q N -0.380 119.472 119.800 0.086 0.000 2.045 276 Q HA -0.344 3.992 4.340 -0.008 0.000 0.206 276 Q C 2.266 178.299 176.000 0.054 0.000 0.991 276 Q CA 2.770 58.616 55.803 0.071 0.000 0.851 276 Q CB -0.337 28.455 28.738 0.090 0.000 0.911 276 Q HN 0.875 nan 8.270 nan 0.000 0.418 277 H N -0.868 118.169 119.070 -0.055 0.000 2.321 277 H HA -0.195 4.356 4.556 -0.007 0.000 0.300 277 H C 1.872 177.115 175.328 -0.142 0.000 1.087 277 H CA 2.163 58.100 56.048 -0.184 0.000 1.319 277 H CB -0.675 28.707 29.762 -0.633 0.000 1.379 277 H HN 0.428 nan 8.280 nan 0.000 0.501 278 Y N 0.630 120.802 120.300 -0.213 0.000 2.114 278 Y HA -0.286 4.260 4.550 -0.007 0.000 0.282 278 Y C 2.304 178.085 175.900 -0.198 0.000 1.165 278 Y CA 2.073 60.050 58.100 -0.204 0.000 1.148 278 Y CB -0.333 38.077 38.460 -0.084 0.000 0.972 278 Y HN 0.234 nan 8.280 nan 0.000 0.504 279 L N 0.227 121.438 121.223 -0.020 0.000 2.012 279 L HA -0.275 4.061 4.340 -0.008 0.000 0.210 279 L C 2.607 179.377 176.870 -0.166 0.000 1.073 279 L CA 1.993 56.790 54.840 -0.073 0.000 0.748 279 L CB -0.676 41.384 42.059 0.002 0.000 0.891 279 L HN 0.199 nan 8.230 nan 0.000 0.431 280 K N 0.229 120.520 120.400 -0.182 0.000 2.032 280 K HA -0.187 4.128 4.320 -0.008 0.000 0.209 280 K C 2.008 178.459 176.600 -0.247 0.000 1.048 280 K CA 1.687 57.864 56.287 -0.184 0.000 0.927 280 K CB -0.077 32.328 32.500 -0.157 0.000 0.712 280 K HN 0.066 nan 8.250 nan 0.000 0.441 281 V N 1.468 121.144 119.914 -0.398 0.000 2.407 281 V HA -0.177 3.939 4.120 -0.008 0.000 0.248 281 V C 1.885 177.795 176.094 -0.306 0.000 1.055 281 V CA 1.778 63.852 62.300 -0.377 0.000 1.049 281 V CB -0.377 31.140 31.823 -0.509 0.000 0.662 281 V HN 0.408 nan 8.190 nan 0.000 0.455 282 E N -0.188 119.797 120.200 -0.357 0.000 2.416 282 E HA 0.021 4.366 4.350 -0.008 0.000 0.189 282 E C 0.550 177.046 176.600 -0.173 0.000 1.091 282 E CA 0.232 56.455 56.400 -0.295 0.000 0.889 282 E CB -0.049 29.422 29.700 -0.382 0.000 1.015 282 E HN 0.559 nan 8.360 nan 0.000 0.479 283 S N 0.885 116.494 115.700 -0.151 0.000 3.614 283 S HA -0.221 4.245 4.470 -0.008 0.000 0.360 283 S C 0.076 174.628 174.600 -0.079 0.000 1.023 283 S CA 1.118 59.257 58.200 -0.102 0.000 1.114 283 S CB -1.280 61.870 63.200 -0.082 0.000 0.907 283 S HN 0.623 nan 8.310 nan 0.000 0.470 284 Q N -2.365 117.386 119.800 -0.081 0.000 2.928 284 Q HA 0.362 4.697 4.340 -0.008 0.000 0.353 284 Q C -2.803 173.168 176.000 -0.047 0.000 0.870 284 Q CA -1.766 54.004 55.803 -0.055 0.000 0.963 284 Q CB 0.766 29.479 28.738 -0.043 0.000 1.419 284 Q HN 0.175 nan 8.270 nan 0.000 0.396 285 P HA -0.077 nan 4.420 nan 0.000 0.231 285 P C 1.071 178.354 177.300 -0.028 0.000 1.158 285 P CA 1.282 64.360 63.100 -0.037 0.000 0.763 285 P CB 0.281 31.961 31.700 -0.033 0.000 0.805 286 A N 0.193 122.997 122.820 -0.027 0.000 1.897 286 A HA -0.144 4.172 4.320 -0.008 0.000 0.215 286 A C 2.263 179.832 177.584 -0.025 0.000 1.181 286 A CA 1.001 53.023 52.037 -0.024 0.000 0.620 286 A CB -0.646 18.341 19.000 -0.022 0.000 0.821 286 A HN 0.024 nan 8.150 nan 0.000 0.443 287 R N -0.306 120.180 120.500 -0.023 0.000 2.066 287 R HA -0.075 4.260 4.340 -0.008 0.000 0.232 287 R C 2.522 178.809 176.300 -0.022 0.000 1.131 287 R CA 1.314 57.402 56.100 -0.020 0.000 0.955 287 R CB -0.827 29.466 30.300 -0.012 0.000 0.851 287 R HN 0.495 nan 8.270 nan 0.000 0.432 288 A N 1.736 124.545 122.820 -0.019 0.000 1.865 288 A HA -0.168 4.147 4.320 -0.008 0.000 0.217 288 A C 2.478 180.045 177.584 -0.028 0.000 1.191 288 A CA 2.076 54.105 52.037 -0.015 0.000 0.623 288 A CB -0.772 18.220 19.000 -0.013 0.000 0.826 288 A HN 0.399 nan 8.150 nan 0.000 0.444 289 A N 0.156 122.957 122.820 -0.032 0.000 1.940 289 A HA -0.141 4.174 4.320 -0.008 0.000 0.219 289 A C 2.493 180.038 177.584 -0.064 0.000 1.176 289 A CA 2.626 54.636 52.037 -0.045 0.000 0.631 289 A CB -0.965 18.015 19.000 -0.034 0.000 0.814 289 A HN 1.063 nan 8.150 nan 0.000 0.446 290 S N -0.522 115.145 115.700 -0.055 0.000 2.436 290 S HA 0.021 4.487 4.470 -0.008 0.000 0.228 290 S C 1.812 176.364 174.600 -0.081 0.000 1.014 290 S CA 1.026 59.187 58.200 -0.064 0.000 0.950 290 S CB -0.590 62.581 63.200 -0.047 0.000 0.784 290 S HN 0.464 nan 8.310 nan 0.000 0.504 291 I N 2.295 122.823 120.570 -0.071 0.000 2.163 291 I HA -0.159 4.007 4.170 -0.008 0.000 0.240 291 I C 2.729 178.767 176.117 -0.131 0.000 1.081 291 I CA 1.587 62.841 61.300 -0.078 0.000 1.353 291 I CB -0.898 37.078 38.000 -0.040 0.000 1.054 291 I HN 0.325 nan 8.210 nan 0.000 0.407 292 T N 0.309 114.787 114.554 -0.128 0.000 2.720 292 T HA -0.197 4.148 4.350 -0.008 0.000 0.268 292 T C 2.014 176.521 174.700 -0.322 0.000 1.037 292 T CA 1.236 63.222 62.100 -0.189 0.000 1.144 292 T CB -0.354 68.447 68.868 -0.113 0.000 0.864 292 T HN 0.279 nan 8.240 nan 0.000 0.444 293 R N 0.813 121.164 120.500 -0.248 0.000 2.096 293 R HA 0.038 4.374 4.340 -0.008 0.000 0.235 293 R C 2.843 178.995 176.300 -0.247 0.000 1.127 293 R CA 1.235 57.184 56.100 -0.252 0.000 0.968 293 R CB -0.454 29.756 30.300 -0.149 0.000 0.861 293 R HN 0.426 nan 8.270 nan 0.000 0.440 294 A N 0.406 123.099 122.820 -0.211 0.000 1.873 294 A HA -0.115 4.201 4.320 -0.008 0.000 0.215 294 A C 2.202 179.635 177.584 -0.250 0.000 1.186 294 A CA 1.550 53.477 52.037 -0.183 0.000 0.616 294 A CB -0.421 18.497 19.000 -0.137 0.000 0.823 294 A HN 0.219 nan 8.150 nan 0.000 0.442 295 S N -0.083 115.400 115.700 -0.362 0.000 2.365 295 S HA -0.227 4.239 4.470 -0.008 0.000 0.225 295 S C 1.989 176.131 174.600 -0.763 0.000 1.039 295 S CA 1.615 59.481 58.200 -0.557 0.000 1.033 295 S CB -0.404 62.213 63.200 -0.972 0.000 0.887 295 S HN 0.603 nan 8.310 nan 0.000 0.447 296 R N 0.248 120.283 120.500 -0.775 0.000 2.154 296 R HA -0.116 4.219 4.340 -0.008 0.000 0.248 296 R C 1.905 178.095 176.300 -0.184 0.000 1.155 296 R CA 1.599 57.356 56.100 -0.572 0.000 0.979 296 R CB -0.419 29.463 30.300 -0.697 0.000 0.869 296 R HN 0.439 nan 8.270 nan 0.000 0.452 297 I N -0.909 119.557 120.570 -0.173 0.000 2.729 297 I HA -0.009 4.157 4.170 -0.008 0.000 0.256 297 I C 2.421 178.481 176.117 -0.094 0.000 1.115 297 I CA 0.534 61.789 61.300 -0.076 0.000 1.446 297 I CB -0.246 37.722 38.000 -0.055 0.000 1.176 297 I HN 0.074 nan 8.210 nan 0.000 0.446 298 A N 1.330 124.068 122.820 -0.137 0.000 1.859 298 A HA -0.264 4.051 4.320 -0.008 0.000 0.218 298 A C 2.167 179.652 177.584 -0.164 0.000 1.209 298 A CA 1.853 53.800 52.037 -0.150 0.000 0.639 298 A CB -1.326 17.556 19.000 -0.197 0.000 0.835 298 A HN 0.304 nan 8.150 nan 0.000 0.450 299 F N 0.336 120.056 119.950 -0.383 0.000 2.032 299 F HA -0.195 4.327 4.527 -0.007 0.000 0.297 299 F C -0.040 175.527 175.800 -0.390 0.000 1.125 299 F CA 2.761 60.488 58.000 -0.456 0.000 1.202 299 F CB -1.505 36.952 39.000 -0.904 0.000 0.958 299 F HN 0.206 nan 8.300 nan 0.000 0.491 300 P HA -0.133 nan 4.420 nan 0.000 0.215 300 P C 1.907 179.325 177.300 0.196 0.000 1.153 300 P CA 1.397 64.508 63.100 0.019 0.000 0.853 300 P CB -0.082 31.655 31.700 0.061 0.000 0.788 301 V N -0.269 119.701 119.914 0.093 0.000 2.261 301 V HA -0.210 3.906 4.120 -0.008 0.000 0.246 301 V C 2.496 178.669 176.094 0.130 0.000 1.047 301 V CA 1.909 64.263 62.300 0.090 0.000 1.015 301 V CB -1.222 30.617 31.823 0.027 0.000 0.642 301 V HN -0.053 nan 8.190 nan 0.000 0.446 302 V N -0.707 119.285 119.914 0.129 0.000 2.343 302 V HA -0.289 3.826 4.120 -0.008 0.000 0.247 302 V C 2.117 178.450 176.094 0.398 0.000 1.051 302 V CA 2.430 64.833 62.300 0.172 0.000 1.036 302 V CB -0.834 31.002 31.823 0.023 0.000 0.654 302 V HN 0.550 nan 8.190 nan 0.000 0.451 303 F N 0.063 120.265 119.950 0.420 0.000 2.069 303 F HA -0.207 4.315 4.527 -0.007 0.000 0.298 303 F C 2.297 178.216 175.800 0.199 0.000 1.113 303 F CA 1.835 60.012 58.000 0.295 0.000 1.214 303 F CB -0.128 39.025 39.000 0.255 0.000 0.978 303 F HN 0.050 nan 8.300 nan 0.000 0.474 304 L N 0.408 121.753 121.223 0.205 0.000 2.083 304 L HA -0.209 4.127 4.340 -0.008 0.000 0.209 304 L C 2.134 179.021 176.870 0.029 0.000 1.083 304 L CA 1.698 56.588 54.840 0.083 0.000 0.752 304 L CB -0.861 41.289 42.059 0.153 0.000 0.899 304 L HN 0.314 nan 8.230 nan 0.000 0.433 305 L N -0.116 121.147 121.223 0.067 0.000 2.027 305 L HA -0.163 4.173 4.340 -0.008 0.000 0.206 305 L C 2.923 179.825 176.870 0.054 0.000 1.074 305 L CA 1.311 56.184 54.840 0.054 0.000 0.745 305 L CB -0.933 41.161 42.059 0.058 0.000 0.898 305 L HN 0.311 nan 8.230 nan 0.000 0.433 306 A N 0.482 123.346 122.820 0.073 0.000 1.917 306 A HA -0.283 4.032 4.320 -0.008 0.000 0.219 306 A C 1.978 179.586 177.584 0.040 0.000 1.182 306 A CA 2.466 54.558 52.037 0.092 0.000 0.633 306 A CB -0.841 18.267 19.000 0.179 0.000 0.819 306 A HN 0.467 nan 8.150 nan 0.000 0.448 307 N N -0.402 118.239 118.700 -0.098 0.000 2.120 307 N HA -0.076 4.660 4.740 -0.008 0.000 0.188 307 N C 1.528 177.074 175.510 0.060 0.000 1.024 307 N CA 1.549 54.546 53.050 -0.088 0.000 0.852 307 N CB -0.349 37.982 38.487 -0.260 0.000 1.003 307 N HN 0.555 nan 8.380 nan 0.000 0.424 308 I N 0.442 121.042 120.570 0.050 0.000 2.179 308 I HA -0.262 3.903 4.170 -0.008 0.000 0.242 308 I C 1.788 178.006 176.117 0.168 0.000 1.088 308 I CA 1.007 62.360 61.300 0.088 0.000 1.357 308 I CB -0.259 37.770 38.000 0.047 0.000 1.051 308 I HN 0.143 nan 8.210 nan 0.000 0.409 309 I N 0.259 120.923 120.570 0.156 0.000 2.118 309 I HA -0.347 3.818 4.170 -0.008 0.000 0.241 309 I C 2.492 178.803 176.117 0.323 0.000 1.070 309 I CA 1.609 63.038 61.300 0.214 0.000 1.327 309 I CB -0.399 37.697 38.000 0.160 0.000 1.034 309 I HN 0.209 nan 8.210 nan 0.000 0.405 310 L N 0.337 121.751 121.223 0.318 0.000 1.970 310 L HA -0.253 4.083 4.340 -0.008 0.000 0.212 310 L C 2.901 180.124 176.870 0.589 0.000 1.071 310 L CA 1.647 56.767 54.840 0.466 0.000 0.751 310 L CB -0.802 41.490 42.059 0.389 0.000 0.889 310 L HN 0.284 nan 8.230 nan 0.000 0.432 311 A N -0.341 122.776 122.820 0.495 0.000 1.948 311 A HA -0.313 4.003 4.320 -0.008 0.000 0.220 311 A C 2.167 179.976 177.584 0.375 0.000 1.177 311 A CA 1.976 54.253 52.037 0.401 0.000 0.636 311 A CB -0.965 18.131 19.000 0.159 0.000 0.815 311 A HN 0.467 nan 8.150 nan 0.000 0.449 312 F N 0.436 120.506 119.950 0.201 0.000 2.075 312 F HA -0.140 4.382 4.527 -0.007 0.000 0.297 312 F C 1.989 177.864 175.800 0.125 0.000 1.113 312 F CA 1.835 59.916 58.000 0.134 0.000 1.218 312 F CB -0.205 38.846 39.000 0.085 0.000 0.984 312 F HN 0.138 nan 8.300 nan 0.000 0.472 313 L N -0.903 120.353 121.223 0.056 0.000 2.079 313 L HA -0.247 4.089 4.340 -0.008 0.000 0.210 313 L C 2.280 178.973 176.870 -0.294 0.000 1.081 313 L CA 1.499 56.259 54.840 -0.134 0.000 0.752 313 L CB -0.774 41.292 42.059 0.013 0.000 0.896 313 L HN 0.195 nan 8.230 nan 0.000 0.433 314 F N -1.903 117.975 119.950 -0.120 0.000 2.569 314 F HA 0.101 4.623 4.527 -0.008 0.000 0.295 314 F C 0.896 176.309 175.800 -0.646 0.000 1.115 314 F CA 0.182 57.968 58.000 -0.357 0.000 1.450 314 F CB 0.211 38.986 39.000 -0.375 0.000 1.107 314 F HN -0.167 nan 8.300 nan 0.000 0.563 315 F N 0.000 119.881 119.950 -0.114 0.000 2.286 315 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 315 F CA 0.000 57.906 58.000 -0.157 0.000 1.383 315 F CB 0.000 38.883 39.000 -0.195 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574