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 2icr_1_D DATA FIRST_RESID 4 DATA SEQUENCE SAHGLTDDMT MHFRMEGCVD GHKFVIEGNG NGNPFKGKQF INLCVIEGGP DATA SEQUENCE LPFSEDILSA AFXXXNRLFT EYPEGIVDYF KNSCPAGYTW HRSFRFEDGA DATA SEQUENCE VCICSADITV NVRENCIYHE STFYGVNFPA DGPVMKKMTT NWEPSCEKII DATA SEQUENCE PINSQKILKG DVSMYLLLKD GGRYRCQFDT IYKAKTEPKE MPDWHFIQHK DATA SEQUENCE LNREDRSDAK NQKWQLIEHA IASRSALP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.635 174.600 0.058 0.000 1.055 4 S CA 0.000 58.226 58.200 0.044 0.000 1.107 4 S CB 0.000 63.242 63.200 0.070 0.000 0.593 5 A N 2.997 125.850 122.820 0.055 0.000 2.545 5 A HA 0.417 4.736 4.320 -0.001 0.000 0.253 5 A C 1.192 178.889 177.584 0.188 0.000 1.074 5 A CA 0.559 52.627 52.037 0.051 0.000 0.760 5 A CB -0.651 18.396 19.000 0.078 0.000 1.005 5 A HN 1.170 nan 8.150 nan 0.000 0.506 6 H N 1.115 120.232 119.070 0.079 0.000 2.958 6 H HA -0.224 4.331 4.556 -0.001 0.000 0.274 6 H C 1.401 176.767 175.328 0.064 0.000 1.184 6 H CA 1.636 57.719 56.048 0.059 0.000 1.143 6 H CB -1.465 28.328 29.762 0.052 0.000 1.297 6 H HN 2.190 nan 8.280 nan 0.000 0.356 7 G N -0.409 108.482 108.800 0.151 0.000 2.143 7 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.248 7 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.248 7 G C 0.206 175.189 174.900 0.139 0.000 0.991 7 G CA 0.520 45.693 45.100 0.121 0.000 0.689 7 G HN 0.432 nan 8.290 nan 0.000 0.522 8 L N 0.537 121.876 121.223 0.194 0.000 2.330 8 L HA 0.837 5.176 4.340 -0.001 0.000 0.271 8 L C 0.913 177.978 176.870 0.324 0.000 1.013 8 L CA -0.362 54.611 54.840 0.221 0.000 0.816 8 L CB 2.134 44.289 42.059 0.159 0.000 1.287 8 L HN 0.355 nan 8.230 nan 0.000 0.435 9 T N -3.671 111.063 114.554 0.300 0.000 2.773 9 T HA 0.344 4.694 4.350 -0.001 0.000 0.278 9 T C -0.033 174.890 174.700 0.372 0.000 1.011 9 T CA -0.487 61.775 62.100 0.270 0.000 1.014 9 T CB 1.547 70.506 68.868 0.152 0.000 1.293 9 T HN 0.658 nan 8.240 nan 0.000 0.554 10 D N -1.560 118.999 120.400 0.266 0.000 2.340 10 D HA 0.234 4.873 4.640 -0.001 0.000 0.217 10 D C -0.271 176.160 176.300 0.219 0.000 1.081 10 D CA -0.211 53.968 54.000 0.298 0.000 0.842 10 D CB 0.215 41.133 40.800 0.196 0.000 0.934 10 D HN 0.444 nan 8.370 nan 0.000 0.511 11 D N 0.474 120.984 120.400 0.183 0.000 2.328 11 D HA 0.213 4.853 4.640 -0.001 0.000 0.243 11 D C -0.951 175.437 176.300 0.148 0.000 1.324 11 D CA -0.331 53.759 54.000 0.151 0.000 0.966 11 D CB 0.591 41.450 40.800 0.099 0.000 1.324 11 D HN -0.019 nan 8.370 nan 0.000 0.549 12 M N 0.648 120.360 119.600 0.188 0.000 2.761 12 M HA 0.489 4.968 4.480 -0.001 0.000 0.305 12 M C 0.330 176.725 176.300 0.158 0.000 1.235 12 M CA -0.758 54.648 55.300 0.178 0.000 0.850 12 M CB 2.158 34.891 32.600 0.222 0.000 1.744 12 M HN 0.279 nan 8.290 nan 0.000 0.480 13 T N -0.750 113.872 114.554 0.114 0.000 2.926 13 T HA 0.890 5.240 4.350 -0.001 0.000 0.289 13 T C -0.687 174.019 174.700 0.011 0.000 1.054 13 T CA -0.863 61.275 62.100 0.062 0.000 1.015 13 T CB 2.077 70.962 68.868 0.028 0.000 1.167 13 T HN 0.562 nan 8.240 nan 0.000 0.526 14 M N 0.938 120.488 119.600 -0.083 0.000 2.575 14 M HA 0.461 4.941 4.480 -0.001 0.000 0.284 14 M C -1.032 175.010 176.300 -0.429 0.000 1.253 14 M CA -0.664 54.447 55.300 -0.315 0.000 0.861 14 M CB 2.516 34.840 32.600 -0.460 0.000 1.733 14 M HN 0.869 nan 8.290 nan 0.000 0.462 15 H N 1.176 119.799 119.070 -0.744 0.000 2.589 15 H HA 0.668 5.224 4.556 -0.001 0.000 0.351 15 H C -2.077 172.963 175.328 -0.480 0.000 1.074 15 H CA -0.484 55.249 56.048 -0.525 0.000 1.203 15 H CB 1.074 30.472 29.762 -0.606 0.000 1.558 15 H HN 0.605 nan 8.280 nan 0.000 0.522 16 F N 3.033 122.715 119.950 -0.447 0.000 2.551 16 F HA 0.497 5.024 4.527 -0.001 0.000 0.316 16 F C 0.104 175.834 175.800 -0.116 0.000 1.089 16 F CA -0.870 57.084 58.000 -0.078 0.000 0.915 16 F CB 2.087 41.081 39.000 -0.009 0.000 1.186 16 F HN 0.383 nan 8.300 nan 0.000 0.456 17 R N 3.673 124.389 120.500 0.360 0.000 2.510 17 R HA 0.629 4.969 4.340 -0.001 0.000 0.287 17 R C -1.980 174.501 176.300 0.302 0.000 1.084 17 R CA -0.575 55.691 56.100 0.277 0.000 0.934 17 R CB 1.823 32.283 30.300 0.267 0.000 1.201 17 R HN 0.919 nan 8.270 nan 0.000 0.431 18 M N 3.535 123.303 119.600 0.280 0.000 2.395 18 M HA 0.451 4.931 4.480 -0.001 0.000 0.307 18 M C -1.553 174.793 176.300 0.076 0.000 1.091 18 M CA -0.409 55.019 55.300 0.214 0.000 0.919 18 M CB 2.274 35.083 32.600 0.347 0.000 1.662 18 M HN 0.668 nan 8.290 nan 0.000 0.440 19 E N 2.596 122.753 120.200 -0.071 0.000 2.210 19 E HA 0.768 5.118 4.350 -0.001 0.000 0.266 19 E C -0.710 175.613 176.600 -0.463 0.000 0.883 19 E CA -0.754 55.519 56.400 -0.212 0.000 0.761 19 E CB 2.478 32.123 29.700 -0.091 0.000 1.156 19 E HN 0.918 nan 8.360 nan 0.000 0.412 20 G N 0.469 108.748 108.800 -0.868 0.000 2.663 20 G HA2 0.541 4.501 3.960 -0.001 0.000 0.299 20 G HA3 0.541 4.501 3.960 -0.001 0.000 0.299 20 G C -1.706 172.897 174.900 -0.494 0.000 1.372 20 G CA -0.463 44.124 45.100 -0.856 0.000 0.781 20 G HN 0.599 nan 8.290 nan 0.000 0.491 21 C N -0.054 119.329 119.300 0.138 0.000 2.871 21 C HA 0.661 5.120 4.460 -0.001 0.000 0.378 21 C C -1.298 173.990 174.990 0.496 0.000 1.052 21 C CA -0.324 58.946 59.018 0.420 0.000 1.250 21 C CB 0.460 28.402 27.740 0.337 0.000 1.689 21 C HN 0.746 nan 8.230 nan 0.000 0.506 22 V N 6.315 126.523 119.914 0.490 0.000 2.407 22 V HA 0.478 4.597 4.120 -0.001 0.000 0.291 22 V C -0.178 176.091 176.094 0.293 0.000 1.018 22 V CA -0.022 62.445 62.300 0.278 0.000 0.842 22 V CB 1.606 33.307 31.823 -0.203 0.000 0.996 22 V HN 0.991 nan 8.190 nan 0.000 0.426 23 D N 4.519 125.061 120.400 0.237 0.000 2.708 23 D HA -0.205 4.435 4.640 -0.001 0.000 0.236 23 D C 1.339 177.765 176.300 0.209 0.000 1.146 23 D CA 1.775 55.895 54.000 0.199 0.000 0.662 23 D CB -0.914 40.011 40.800 0.209 0.000 1.059 23 D HN 1.396 nan 8.370 nan 0.000 0.428 24 G N -0.236 108.688 108.800 0.207 0.000 2.225 24 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.254 24 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.254 24 G C 0.144 175.185 174.900 0.236 0.000 0.988 24 G CA 0.552 45.763 45.100 0.185 0.000 0.625 24 G HN 0.727 nan 8.290 nan 0.000 0.527 25 H N 1.690 120.910 119.070 0.252 0.000 2.846 25 H HA 0.604 5.159 4.556 -0.001 0.000 0.278 25 H C 0.645 176.220 175.328 0.413 0.000 1.117 25 H CA -0.224 56.007 56.048 0.305 0.000 1.406 25 H CB 0.321 30.290 29.762 0.345 0.000 1.445 25 H HN 0.244 nan 8.280 nan 0.000 0.469 26 K N 4.931 125.329 120.400 -0.002 0.000 2.185 26 K HA 0.294 4.614 4.320 -0.001 0.000 0.271 26 K C -0.917 175.809 176.600 0.210 0.000 1.013 26 K CA -0.355 55.993 56.287 0.102 0.000 0.943 26 K CB 0.889 33.394 32.500 0.009 0.000 0.998 26 K HN 0.538 nan 8.250 nan 0.000 0.468 27 F N -2.091 117.948 119.950 0.148 0.000 2.713 27 F HA 0.619 5.146 4.527 -0.001 0.000 0.311 27 F C -1.544 174.350 175.800 0.156 0.000 1.141 27 F CA -1.280 56.822 58.000 0.170 0.000 0.939 27 F CB 0.981 40.154 39.000 0.288 0.000 1.325 27 F HN 0.107 nan 8.300 nan 0.000 0.453 28 V N 2.449 122.522 119.914 0.265 0.000 2.808 28 V HA 0.568 4.687 4.120 -0.001 0.000 0.308 28 V C -0.760 175.492 176.094 0.264 0.000 1.099 28 V CA -0.646 61.747 62.300 0.156 0.000 0.920 28 V CB 2.043 33.920 31.823 0.091 0.000 1.014 28 V HN 0.767 nan 8.190 nan 0.000 0.425 29 I N 3.198 123.921 120.570 0.255 0.000 2.569 29 I HA 0.570 4.740 4.170 -0.001 0.000 0.296 29 I C -0.452 175.718 176.117 0.089 0.000 1.028 29 I CA -0.462 60.940 61.300 0.171 0.000 1.082 29 I CB 2.199 40.333 38.000 0.223 0.000 1.264 29 I HN 0.508 nan 8.210 nan 0.000 0.429 30 E N 3.184 123.371 120.200 -0.021 0.000 2.256 30 E HA 0.781 5.131 4.350 -0.001 0.000 0.267 30 E C -0.624 175.878 176.600 -0.164 0.000 0.892 30 E CA -0.521 55.849 56.400 -0.050 0.000 0.775 30 E CB 2.695 32.389 29.700 -0.010 0.000 1.207 30 E HN 0.842 nan 8.360 nan 0.000 0.420 31 G N 1.513 110.199 108.800 -0.190 0.000 2.550 31 G HA2 0.486 4.445 3.960 -0.001 0.000 0.293 31 G HA3 0.486 4.445 3.960 -0.001 0.000 0.293 31 G C -1.398 173.456 174.900 -0.076 0.000 1.402 31 G CA -0.706 44.283 45.100 -0.185 0.000 0.784 31 G HN 0.527 nan 8.290 nan 0.000 0.482 32 N N -1.890 116.830 118.700 0.035 0.000 2.853 32 N HA 0.860 5.599 4.740 -0.001 0.000 0.258 32 N C -0.220 175.410 175.510 0.201 0.000 1.444 32 N CA -0.153 52.958 53.050 0.100 0.000 0.837 32 N CB 1.601 40.096 38.487 0.014 0.000 1.489 32 N HN 1.509 nan 8.380 nan 0.000 0.529 33 G N -1.125 107.781 108.800 0.177 0.000 2.506 33 G HA2 0.487 4.447 3.960 -0.001 0.000 0.292 33 G HA3 0.487 4.447 3.960 -0.001 0.000 0.292 33 G C -2.198 172.768 174.900 0.110 0.000 1.425 33 G CA -0.916 44.293 45.100 0.182 0.000 0.788 33 G HN 1.064 nan 8.290 nan 0.000 0.490 34 N N -0.885 117.889 118.700 0.123 0.000 2.416 34 N HA 0.788 5.528 4.740 -0.001 0.000 0.276 34 N C -0.287 175.344 175.510 0.201 0.000 1.261 34 N CA -0.231 52.895 53.050 0.128 0.000 0.790 34 N CB 2.419 40.940 38.487 0.057 0.000 1.554 34 N HN 1.727 nan 8.380 nan 0.000 0.481 35 G N 0.004 108.958 108.800 0.256 0.000 2.328 35 G HA2 0.157 4.116 3.960 -0.001 0.000 0.295 35 G HA3 0.157 4.116 3.960 -0.001 0.000 0.295 35 G C -2.156 173.038 174.900 0.489 0.000 1.413 35 G CA -0.747 44.568 45.100 0.358 0.000 0.817 35 G HN 0.670 nan 8.290 nan 0.000 0.546 36 N N 0.709 119.693 118.700 0.473 0.000 2.564 36 N HA 0.499 5.239 4.740 -0.001 0.000 0.248 36 N C -1.688 173.997 175.510 0.292 0.000 0.986 36 N CA -2.363 50.898 53.050 0.352 0.000 0.921 36 N CB 2.500 41.149 38.487 0.271 0.000 1.136 36 N HN 0.030 nan 8.380 nan 0.000 0.509 37 P HA -0.009 nan 4.420 nan 0.000 0.220 37 P C 0.904 177.989 177.300 -0.358 0.000 1.148 37 P CA 1.024 63.802 63.100 -0.537 0.000 0.803 37 P CB 0.015 31.112 31.700 -1.005 0.000 0.782 38 F N 0.115 120.084 119.950 0.032 0.000 2.502 38 F HA -0.017 4.509 4.527 -0.001 0.000 0.298 38 F C 1.881 177.736 175.800 0.091 0.000 1.111 38 F CA 1.058 59.094 58.000 0.061 0.000 1.445 38 F CB -0.405 38.627 39.000 0.053 0.000 1.081 38 F HN -0.138 nan 8.300 nan 0.000 0.558 39 K N -0.260 120.280 120.400 0.233 0.000 2.387 39 K HA 0.242 4.561 4.320 -0.001 0.000 0.203 39 K C 1.137 177.862 176.600 0.208 0.000 1.030 39 K CA 0.491 56.898 56.287 0.200 0.000 1.099 39 K CB 0.652 33.248 32.500 0.159 0.000 0.863 39 K HN 0.185 nan 8.250 nan 0.000 0.529 40 G N 3.012 111.932 108.800 0.200 0.000 2.341 40 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.292 40 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.292 40 G C -0.192 174.882 174.900 0.289 0.000 1.021 40 G CA 0.867 46.115 45.100 0.246 0.000 0.905 40 G HN 0.249 nan 8.290 nan 0.000 0.508 41 K N 0.194 120.742 120.400 0.247 0.000 2.376 41 K HA 0.655 4.974 4.320 -0.001 0.000 0.257 41 K C 0.002 176.600 176.600 -0.004 0.000 0.939 41 K CA -0.674 55.629 56.287 0.025 0.000 0.809 41 K CB 0.976 33.385 32.500 -0.152 0.000 1.121 41 K HN 0.589 nan 8.250 nan 0.000 0.425 42 Q N 2.426 122.060 119.800 -0.278 0.000 2.456 42 Q HA 0.534 4.873 4.340 -0.001 0.000 0.284 42 Q C -1.301 174.401 176.000 -0.497 0.000 1.061 42 Q CA -0.964 54.610 55.803 -0.382 0.000 0.799 42 Q CB 1.464 29.682 28.738 -0.867 0.000 1.445 42 Q HN 0.341 nan 8.270 nan 0.000 0.411 43 F N 1.249 121.105 119.950 -0.156 0.000 2.449 43 F HA 0.575 5.102 4.527 -0.001 0.000 0.342 43 F C -0.524 175.203 175.800 -0.122 0.000 1.127 43 F CA -0.742 57.194 58.000 -0.107 0.000 0.975 43 F CB 1.453 40.413 39.000 -0.066 0.000 1.146 43 F HN 0.384 nan 8.300 nan 0.000 0.444 44 I N 4.000 124.536 120.570 -0.057 0.000 2.418 44 I HA 0.316 4.485 4.170 -0.001 0.000 0.287 44 I C -0.821 175.126 176.117 -0.284 0.000 1.008 44 I CA -0.729 60.430 61.300 -0.234 0.000 1.104 44 I CB 1.405 39.086 38.000 -0.532 0.000 1.264 44 I HN 0.453 nan 8.210 nan 0.000 0.438 45 N N 8.324 126.872 118.700 -0.252 0.000 2.485 45 N HA 0.532 5.272 4.740 -0.001 0.000 0.243 45 N C -0.948 174.292 175.510 -0.450 0.000 0.987 45 N CA -0.296 52.584 53.050 -0.284 0.000 0.940 45 N CB 1.845 40.245 38.487 -0.146 0.000 1.122 45 N HN 0.431 nan 8.380 nan 0.000 0.509 46 L N 0.701 121.494 121.223 -0.717 0.000 2.342 46 L HA 0.633 4.973 4.340 -0.001 0.000 0.271 46 L C -0.223 176.141 176.870 -0.843 0.000 1.008 46 L CA -0.917 53.384 54.840 -0.899 0.000 0.818 46 L CB 2.241 43.442 42.059 -1.429 0.000 1.296 46 L HN 0.393 nan 8.230 nan 0.000 0.427 47 C N 2.060 121.016 119.300 -0.574 0.000 2.535 47 C HA 0.610 5.069 4.460 -0.001 0.000 0.319 47 C C -0.249 174.611 174.990 -0.217 0.000 1.171 47 C CA -0.476 58.325 59.018 -0.363 0.000 1.394 47 C CB 1.554 29.177 27.740 -0.195 0.000 1.990 47 C HN 0.542 nan 8.230 nan 0.000 0.466 48 V N 7.991 127.838 119.914 -0.111 0.000 2.405 48 V HA 0.163 4.283 4.120 -0.001 0.000 0.264 48 V C 1.028 177.150 176.094 0.047 0.000 1.048 48 V CA 0.395 62.717 62.300 0.037 0.000 0.966 48 V CB 0.640 32.528 31.823 0.108 0.000 1.015 48 V HN 0.811 nan 8.190 nan 0.000 0.477 49 I N 0.865 121.475 120.570 0.067 0.000 3.956 49 I HA 0.485 4.655 4.170 -0.001 0.000 0.333 49 I C 0.391 176.556 176.117 0.081 0.000 1.302 49 I CA 0.298 61.633 61.300 0.058 0.000 1.122 49 I CB 0.248 38.277 38.000 0.047 0.000 1.013 49 I HN 0.514 nan 8.210 nan 0.000 0.405 50 E N 0.722 120.995 120.200 0.122 0.000 2.354 50 E HA 0.456 4.805 4.350 -0.001 0.000 0.283 50 E C 0.007 176.723 176.600 0.193 0.000 0.938 50 E CA -0.325 56.150 56.400 0.125 0.000 0.777 50 E CB 1.945 31.707 29.700 0.105 0.000 1.222 50 E HN 0.195 nan 8.360 nan 0.000 0.423 51 G N 1.812 110.713 108.800 0.168 0.000 2.179 51 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.260 51 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.260 51 G C 0.442 175.538 174.900 0.328 0.000 0.977 51 G CA -0.090 45.169 45.100 0.265 0.000 0.641 51 G HN 0.734 nan 8.290 nan 0.000 0.533 52 G N 0.517 109.420 108.800 0.173 0.000 2.448 52 G HA2 0.680 4.639 3.960 -0.001 0.000 0.285 52 G HA3 0.680 4.639 3.960 -0.001 0.000 0.285 52 G C -1.234 173.700 174.900 0.056 0.000 1.176 52 G CA -0.364 44.788 45.100 0.086 0.000 0.852 52 G HN 0.347 nan 8.290 nan 0.000 0.530 53 P HA 0.258 nan 4.420 nan 0.000 0.279 53 P C -0.083 177.114 177.300 -0.173 0.000 1.239 53 P CA -0.443 62.615 63.100 -0.071 0.000 0.789 53 P CB 1.368 33.017 31.700 -0.086 0.000 0.933 54 L N 4.807 125.842 121.223 -0.313 0.000 2.453 54 L HA 0.088 4.428 4.340 -0.001 0.000 0.272 54 L C -0.874 175.611 176.870 -0.640 0.000 1.182 54 L CA -1.286 53.165 54.840 -0.648 0.000 0.858 54 L CB 0.206 41.605 42.059 -1.099 0.000 1.120 54 L HN 0.333 nan 8.230 nan 0.000 0.474 55 P HA -0.020 nan 4.420 nan 0.000 0.245 55 P C -0.358 176.774 177.300 -0.281 0.000 1.206 55 P CA 0.557 63.423 63.100 -0.389 0.000 0.781 55 P CB 0.031 31.537 31.700 -0.323 0.000 0.994 56 F N -1.791 117.971 119.950 -0.313 0.000 2.556 56 F HA 0.696 5.222 4.527 -0.001 0.000 0.327 56 F C 0.424 176.003 175.800 -0.368 0.000 1.059 56 F CA -2.075 55.712 58.000 -0.356 0.000 0.953 56 F CB 0.298 39.049 39.000 -0.415 0.000 1.227 56 F HN -0.377 nan 8.300 nan 0.000 0.478 57 S N 1.462 117.051 115.700 -0.184 0.000 2.544 57 S HA -0.000 4.469 4.470 -0.001 0.000 0.290 57 S C 1.211 175.683 174.600 -0.213 0.000 1.276 57 S CA -0.100 57.949 58.200 -0.251 0.000 1.075 57 S CB 0.103 63.161 63.200 -0.237 0.000 0.849 57 S HN 0.829 nan 8.310 nan 0.000 0.494 58 E N 3.552 123.496 120.200 -0.426 0.000 2.472 58 E HA -0.150 4.199 4.350 -0.001 0.000 0.200 58 E C 0.441 176.862 176.600 -0.298 0.000 1.046 58 E CA 0.668 56.774 56.400 -0.491 0.000 0.871 58 E CB -0.246 28.775 29.700 -1.131 0.000 0.806 58 E HN 0.699 nan 8.360 nan 0.000 0.533 59 D N 1.794 122.059 120.400 -0.224 0.000 2.264 59 D HA -0.106 4.534 4.640 -0.001 0.000 0.208 59 D C 2.175 178.673 176.300 0.330 0.000 0.966 59 D CA 1.128 55.107 54.000 -0.035 0.000 0.864 59 D CB -0.175 40.480 40.800 -0.241 0.000 0.933 59 D HN 0.540 nan 8.370 nan 0.000 0.499 60 I N -1.953 118.781 120.570 0.275 0.000 2.614 60 I HA -0.148 4.021 4.170 -0.001 0.000 0.258 60 I C 1.788 178.186 176.117 0.467 0.000 1.189 60 I CA 0.966 62.622 61.300 0.593 0.000 1.462 60 I CB -0.331 37.952 38.000 0.471 0.000 1.092 60 I HN -0.102 nan 8.210 nan 0.000 0.442 61 L N 0.413 121.728 121.223 0.154 0.000 2.446 61 L HA 0.078 4.418 4.340 -0.001 0.000 0.219 61 L C 2.542 179.621 176.870 0.348 0.000 1.116 61 L CA 0.192 55.038 54.840 0.011 0.000 0.844 61 L CB -0.422 41.715 42.059 0.130 0.000 0.970 61 L HN 0.155 nan 8.230 nan 0.000 0.457 62 S N 1.157 117.129 115.700 0.453 0.000 2.387 62 S HA -0.209 4.260 4.470 -0.001 0.000 0.230 62 S C 1.957 176.740 174.600 0.305 0.000 1.035 62 S CA 1.530 60.009 58.200 0.464 0.000 1.014 62 S CB -0.240 63.230 63.200 0.451 0.000 0.836 62 S HN 0.516 nan 8.310 nan 0.000 0.466 63 A N 0.275 123.164 122.820 0.114 0.000 2.276 63 A HA 0.569 4.889 4.320 -0.001 0.000 0.212 63 A C 1.736 179.334 177.584 0.023 0.000 1.230 63 A CA 0.688 52.711 52.037 -0.024 0.000 0.844 63 A CB -0.457 18.435 19.000 -0.181 0.000 0.860 63 A HN 0.442 nan 8.150 nan 0.000 0.486 64 A N -1.071 121.823 122.820 0.123 0.000 2.238 64 A HA 0.545 4.864 4.320 -0.001 0.000 0.210 64 A C 0.428 178.015 177.584 0.006 0.000 1.179 64 A CA -0.004 52.164 52.037 0.218 0.000 0.827 64 A CB -0.154 18.879 19.000 0.056 0.000 0.856 64 A HN 0.380 nan 8.150 nan 0.000 0.488 70 R N 1.262 121.806 120.500 0.075 0.000 2.357 70 R HA 0.045 4.384 4.340 -0.001 0.000 0.202 70 R C 1.072 177.183 176.300 -0.316 0.000 1.047 70 R CA 0.124 55.918 56.100 -0.509 0.000 1.034 70 R CB -0.103 29.062 30.300 -1.892 0.000 0.875 70 R HN 0.419 nan 8.270 nan 0.000 0.473 71 L N -0.456 120.749 121.223 -0.030 0.000 2.141 71 L HA -0.065 4.274 4.340 -0.001 0.000 0.209 71 L C 0.779 177.445 176.870 -0.340 0.000 1.094 71 L CA 1.368 56.112 54.840 -0.160 0.000 0.763 71 L CB -0.381 41.573 42.059 -0.174 0.000 0.908 71 L HN -0.029 nan 8.230 nan 0.000 0.437 72 F N -0.097 119.860 119.950 0.011 0.000 2.661 72 F HA 0.240 4.767 4.527 -0.001 0.000 0.356 72 F C 0.137 175.938 175.800 0.002 0.000 1.244 72 F CA 0.026 58.035 58.000 0.015 0.000 1.290 72 F CB -0.506 38.530 39.000 0.059 0.000 1.677 72 F HN -0.198 nan 8.300 nan 0.000 0.649 73 T N 0.348 114.943 114.554 0.069 0.000 3.143 73 T HA 0.082 4.431 4.350 -0.001 0.000 0.312 73 T C -0.621 174.119 174.700 0.066 0.000 0.986 73 T CA -0.855 61.270 62.100 0.042 0.000 1.024 73 T CB 1.333 70.215 68.868 0.025 0.000 1.030 73 T HN 0.355 nan 8.240 nan 0.000 0.448 74 E N 2.979 123.194 120.200 0.025 0.000 2.292 74 E HA 0.134 4.484 4.350 -0.001 0.000 0.265 74 E C -1.161 175.420 176.600 -0.032 0.000 1.093 74 E CA -0.107 56.328 56.400 0.059 0.000 0.922 74 E CB 0.366 30.112 29.700 0.076 0.000 1.001 74 E HN 0.522 nan 8.360 nan 0.000 0.444 75 Y N 5.443 125.756 120.300 0.020 0.000 2.331 75 Y HA 0.303 4.852 4.550 -0.001 0.000 0.338 75 Y C -1.743 174.153 175.900 -0.007 0.000 0.992 75 Y CA -2.139 55.952 58.100 -0.014 0.000 1.121 75 Y CB 1.223 39.668 38.460 -0.025 0.000 1.184 75 Y HN 0.587 nan 8.280 nan 0.000 0.469 76 P HA 0.126 nan 4.420 nan 0.000 0.274 76 P C 0.288 177.627 177.300 0.065 0.000 1.246 76 P CA -0.244 62.887 63.100 0.051 0.000 0.795 76 P CB 0.980 32.677 31.700 -0.004 0.000 1.006 77 E N 0.647 120.872 120.200 0.042 0.000 2.130 77 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 77 E C 1.956 178.560 176.600 0.007 0.000 0.998 77 E CA 1.605 58.022 56.400 0.028 0.000 0.806 77 E CB -0.622 29.089 29.700 0.017 0.000 0.738 77 E HN 0.711 nan 8.360 nan 0.000 0.459 78 G N 0.369 109.164 108.800 -0.008 0.000 2.679 78 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.212 78 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.212 78 G C 0.671 175.538 174.900 -0.054 0.000 1.137 78 G CA 0.093 45.174 45.100 -0.032 0.000 0.787 78 G HN 0.052 nan 8.290 nan 0.000 0.534 79 I N 0.891 121.435 120.570 -0.043 0.000 2.433 79 I HA 0.241 4.410 4.170 -0.001 0.000 0.292 79 I C -0.316 175.760 176.117 -0.068 0.000 1.001 79 I CA -1.090 60.158 61.300 -0.088 0.000 1.119 79 I CB 2.540 40.449 38.000 -0.152 0.000 1.289 79 I HN -0.332 nan 8.210 nan 0.000 0.438 80 V N 4.325 124.164 119.914 -0.126 0.000 2.585 80 V HA -0.051 4.069 4.120 -0.001 0.000 0.296 80 V C 0.314 176.178 176.094 -0.383 0.000 1.035 80 V CA 0.289 62.488 62.300 -0.167 0.000 1.084 80 V CB 0.763 32.521 31.823 -0.107 0.000 0.953 80 V HN 0.677 nan 8.190 nan 0.000 0.483 81 D N 3.704 123.799 120.400 -0.508 0.000 2.494 81 D HA 0.063 4.703 4.640 -0.001 0.000 0.217 81 D C 0.652 176.625 176.300 -0.545 0.000 1.153 81 D CA -0.342 53.093 54.000 -0.942 0.000 0.954 81 D CB 0.240 40.609 40.800 -0.718 0.000 1.034 81 D HN 0.568 nan 8.370 nan 0.000 0.518 82 Y N 3.462 123.364 120.300 -0.664 0.000 2.193 82 Y HA -0.263 4.286 4.550 -0.001 0.000 0.285 82 Y C 1.111 176.597 175.900 -0.690 0.000 1.166 82 Y CA 1.816 59.520 58.100 -0.659 0.000 1.181 82 Y CB -0.163 37.784 38.460 -0.856 0.000 0.976 82 Y HN 0.348 nan 8.280 nan 0.000 0.520 83 F N -0.095 119.672 119.950 -0.305 0.000 2.149 83 F HA -0.074 4.452 4.527 -0.001 0.000 0.294 83 F C 2.333 177.920 175.800 -0.355 0.000 1.095 83 F CA 1.383 59.156 58.000 -0.379 0.000 1.276 83 F CB -0.446 38.339 39.000 -0.359 0.000 1.023 83 F HN -0.214 nan 8.300 nan 0.000 0.480 84 K N 0.121 120.404 120.400 -0.195 0.000 2.148 84 K HA -0.113 4.207 4.320 -0.001 0.000 0.204 84 K C 1.565 177.818 176.600 -0.579 0.000 1.050 84 K CA 1.014 57.137 56.287 -0.273 0.000 0.942 84 K CB -0.299 32.081 32.500 -0.199 0.000 0.724 84 K HN 0.124 nan 8.250 nan 0.000 0.446 85 N N 0.697 119.029 118.700 -0.612 0.000 2.289 85 N HA -0.118 4.621 4.740 -0.001 0.000 0.184 85 N C 1.485 176.642 175.510 -0.589 0.000 1.016 85 N CA 1.408 53.997 53.050 -0.769 0.000 0.872 85 N CB -0.091 38.136 38.487 -0.433 0.000 0.973 85 N HN 0.170 nan 8.380 nan 0.000 0.433 86 S N -1.592 113.854 115.700 -0.423 0.000 2.605 86 S HA 0.177 4.647 4.470 -0.001 0.000 0.217 86 S C 0.674 175.212 174.600 -0.104 0.000 0.958 86 S CA -0.611 57.447 58.200 -0.237 0.000 0.919 86 S CB -0.459 62.611 63.200 -0.216 0.000 0.780 86 S HN 0.084 nan 8.310 nan 0.000 0.507 87 C N 3.224 122.436 119.300 -0.145 0.000 2.398 87 C HA 0.541 5.000 4.460 -0.001 0.000 0.364 87 C C -1.246 173.807 174.990 0.105 0.000 1.219 87 C CA -1.353 57.668 59.018 0.006 0.000 2.312 87 C CB 1.206 28.953 27.740 0.012 0.000 2.428 87 C HN 0.351 nan 8.230 nan 0.000 0.564 88 P HA 0.087 nan 4.420 nan 0.000 0.249 88 P C 0.910 178.254 177.300 0.074 0.000 1.229 88 P CA 0.591 63.745 63.100 0.090 0.000 0.788 88 P CB -0.080 31.674 31.700 0.089 0.000 1.072 89 A N 0.273 123.128 122.820 0.058 0.000 1.908 89 A HA 0.301 4.620 4.320 -0.001 0.000 0.218 89 A C 1.372 179.000 177.584 0.074 0.000 1.181 89 A CA 1.753 53.821 52.037 0.052 0.000 0.627 89 A CB -1.356 17.666 19.000 0.037 0.000 0.818 89 A HN 0.410 nan 8.150 nan 0.000 0.445 90 G N -2.661 106.200 108.800 0.102 0.000 2.409 90 G HA2 0.268 4.228 3.960 -0.001 0.000 0.421 90 G HA3 0.268 4.228 3.960 -0.001 0.000 0.421 90 G C -0.424 174.632 174.900 0.261 0.000 1.259 90 G CA 0.019 45.230 45.100 0.184 0.000 1.011 90 G HN 1.905 nan 8.290 nan 0.000 0.497 91 Y N -2.092 118.286 120.300 0.130 0.000 2.705 91 Y HA 0.864 5.413 4.550 -0.001 0.000 0.332 91 Y C 0.037 176.045 175.900 0.181 0.000 1.221 91 Y CA -0.214 57.994 58.100 0.180 0.000 1.059 91 Y CB 1.337 39.985 38.460 0.313 0.000 1.298 91 Y HN 1.542 nan 8.280 nan 0.000 0.459 92 T N -0.770 113.859 114.554 0.126 0.000 2.906 92 T HA 0.738 5.088 4.350 -0.001 0.000 0.295 92 T C -1.408 173.366 174.700 0.123 0.000 1.075 92 T CA -0.608 61.412 62.100 -0.133 0.000 1.005 92 T CB 2.139 70.933 68.868 -0.123 0.000 1.136 92 T HN 1.286 nan 8.240 nan 0.000 0.498 93 W N 0.375 121.501 121.300 -0.290 0.000 3.118 93 W HA 0.594 5.253 4.660 -0.001 0.000 0.328 93 W C -1.810 174.324 176.519 -0.641 0.000 1.239 93 W CA -0.897 56.313 57.345 -0.225 0.000 1.176 93 W CB 0.865 30.374 29.460 0.082 0.000 1.433 93 W HN 0.727 nan 8.180 nan 0.000 0.562 94 H N 2.118 121.336 119.070 0.248 0.000 2.782 94 H HA 0.497 5.053 4.556 -0.001 0.000 0.347 94 H C -0.935 174.492 175.328 0.165 0.000 1.038 94 H CA -0.655 55.451 56.048 0.096 0.000 1.255 94 H CB 3.251 33.015 29.762 0.002 0.000 1.623 94 H HN 0.452 nan 8.280 nan 0.000 0.525 95 R N 1.690 122.354 120.500 0.274 0.000 2.771 95 R HA 0.541 4.880 4.340 -0.001 0.000 0.274 95 R C -1.141 175.176 176.300 0.028 0.000 0.987 95 R CA -0.580 55.614 56.100 0.156 0.000 0.908 95 R CB 1.997 32.408 30.300 0.184 0.000 1.213 95 R HN 0.742 nan 8.270 nan 0.000 0.468 96 S N 2.155 117.853 115.700 -0.003 0.000 2.595 96 S HA 0.854 5.324 4.470 -0.001 0.000 0.281 96 S C -1.074 173.544 174.600 0.030 0.000 1.117 96 S CA -0.718 57.413 58.200 -0.116 0.000 0.873 96 S CB 1.561 64.701 63.200 -0.099 0.000 1.108 96 S HN 0.548 nan 8.310 nan 0.000 0.477 97 F N -1.509 118.362 119.950 -0.131 0.000 2.690 97 F HA 0.669 5.195 4.527 -0.001 0.000 0.311 97 F C -0.991 174.698 175.800 -0.184 0.000 1.111 97 F CA -1.094 56.819 58.000 -0.144 0.000 1.003 97 F CB 1.336 40.261 39.000 -0.125 0.000 1.283 97 F HN 0.844 nan 8.300 nan 0.000 0.442 98 R N 3.293 123.791 120.500 -0.005 0.000 2.360 98 R HA 0.608 4.947 4.340 -0.001 0.000 0.318 98 R C -1.605 174.677 176.300 -0.031 0.000 0.950 98 R CA -0.564 55.520 56.100 -0.027 0.000 0.837 98 R CB 0.822 31.113 30.300 -0.014 0.000 1.165 98 R HN 0.689 nan 8.270 nan 0.000 0.458 99 F N 2.312 122.304 119.950 0.069 0.000 2.496 99 F HA 0.005 4.532 4.527 -0.001 0.000 0.344 99 F C 1.838 177.606 175.800 -0.054 0.000 1.155 99 F CA 0.235 58.205 58.000 -0.051 0.000 1.302 99 F CB 0.922 39.892 39.000 -0.049 0.000 1.159 99 F HN 0.643 nan 8.300 nan 0.000 0.595 100 E N -0.094 120.154 120.200 0.080 0.000 2.331 100 E HA -0.224 4.125 4.350 -0.001 0.000 0.199 100 E C 0.483 177.190 176.600 0.178 0.000 1.008 100 E CA 1.438 57.904 56.400 0.110 0.000 0.843 100 E CB -0.475 29.286 29.700 0.101 0.000 0.761 100 E HN 0.688 nan 8.360 nan 0.000 0.507 101 D N -0.500 120.066 120.400 0.277 0.000 2.358 101 D HA 0.143 4.782 4.640 -0.001 0.000 0.224 101 D C 1.251 177.634 176.300 0.138 0.000 1.123 101 D CA 0.256 54.389 54.000 0.223 0.000 0.833 101 D CB 0.449 41.421 40.800 0.288 0.000 0.946 101 D HN 0.318 nan 8.370 nan 0.000 0.505 102 G N -0.350 108.519 108.800 0.114 0.000 2.217 102 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.246 102 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.246 102 G C 0.586 175.480 174.900 -0.009 0.000 0.990 102 G CA 0.042 45.169 45.100 0.046 0.000 0.627 102 G HN 0.837 nan 8.290 nan 0.000 0.522 103 A N -0.246 122.549 122.820 -0.043 0.000 2.445 103 A HA 0.653 4.972 4.320 -0.001 0.000 0.242 103 A C 0.246 177.767 177.584 -0.105 0.000 1.075 103 A CA 0.817 52.656 52.037 -0.331 0.000 0.777 103 A CB 0.959 19.329 19.000 -1.050 0.000 1.013 103 A HN 1.274 nan 8.150 nan 0.000 0.493 104 V N 1.455 121.245 119.914 -0.206 0.000 2.686 104 V HA 0.444 4.563 4.120 -0.001 0.000 0.306 104 V C -0.357 175.594 176.094 -0.238 0.000 1.065 104 V CA -0.559 61.647 62.300 -0.156 0.000 0.894 104 V CB 1.472 33.206 31.823 -0.149 0.000 1.004 104 V HN 1.111 nan 8.190 nan 0.000 0.424 105 C N 5.204 124.235 119.300 -0.448 0.000 2.779 105 C HA 0.833 5.292 4.460 -0.001 0.000 0.314 105 C C -0.338 174.203 174.990 -0.749 0.000 1.231 105 C CA -0.800 57.857 59.018 -0.602 0.000 1.652 105 C CB 1.401 28.720 27.740 -0.700 0.000 2.198 105 C HN 0.903 nan 8.230 nan 0.000 0.483 106 I N -0.192 120.002 120.570 -0.626 0.000 2.686 106 I HA 0.838 5.008 4.170 -0.001 0.000 0.295 106 I C -0.858 175.001 176.117 -0.430 0.000 1.114 106 I CA -0.220 60.839 61.300 -0.403 0.000 1.038 106 I CB 1.520 39.405 38.000 -0.192 0.000 1.238 106 I HN 0.727 nan 8.210 nan 0.000 0.420 107 C N 3.580 122.743 119.300 -0.229 0.000 3.173 107 C HA 0.884 5.344 4.460 -0.001 0.000 0.310 107 C C -0.763 174.098 174.990 -0.216 0.000 1.306 107 C CA 0.167 59.077 59.018 -0.181 0.000 1.426 107 C CB 1.980 29.751 27.740 0.052 0.000 1.800 107 C HN 0.998 nan 8.230 nan 0.000 0.470 108 S N 1.560 116.982 115.700 -0.463 0.000 2.546 108 S HA 0.939 5.409 4.470 -0.001 0.000 0.274 108 S C -0.858 173.111 174.600 -1.051 0.000 1.121 108 S CA -0.140 57.581 58.200 -0.797 0.000 0.887 108 S CB 1.724 64.733 63.200 -0.319 0.000 1.094 108 S HN 1.471 nan 8.310 nan 0.000 0.474 109 A N 1.294 123.192 122.820 -1.537 0.000 2.566 109 A HA 0.847 5.167 4.320 -0.001 0.000 0.292 109 A C -1.926 175.126 177.584 -0.888 0.000 1.112 109 A CA -0.581 50.762 52.037 -1.156 0.000 0.707 109 A CB 1.649 19.970 19.000 -1.132 0.000 1.302 109 A HN 0.693 nan 8.150 nan 0.000 0.409 110 D N 0.995 121.004 120.400 -0.651 0.000 2.620 110 D HA 0.536 5.175 4.640 -0.001 0.000 0.252 110 D C -1.656 174.434 176.300 -0.351 0.000 1.207 110 D CA -0.101 53.648 54.000 -0.418 0.000 0.884 110 D CB 1.190 41.843 40.800 -0.245 0.000 1.262 110 D HN 0.252 nan 8.370 nan 0.000 0.552 111 I N 2.485 122.890 120.570 -0.274 0.000 2.354 111 I HA 0.305 4.475 4.170 -0.001 0.000 0.292 111 I C 0.301 176.445 176.117 0.044 0.000 0.989 111 I CA -0.106 61.155 61.300 -0.065 0.000 1.188 111 I CB 2.069 40.065 38.000 -0.006 0.000 1.342 111 I HN 0.161 nan 8.210 nan 0.000 0.457 112 T N 5.146 119.766 114.554 0.110 0.000 2.886 112 T HA 0.570 4.920 4.350 -0.001 0.000 0.292 112 T C -0.564 174.237 174.700 0.167 0.000 1.012 112 T CA -0.540 61.631 62.100 0.117 0.000 0.982 112 T CB 1.881 70.802 68.868 0.087 0.000 1.018 112 T HN 0.135 nan 8.240 nan 0.000 0.451 113 V N 3.710 123.707 119.914 0.137 0.000 2.439 113 V HA 0.434 4.553 4.120 -0.001 0.000 0.282 113 V C 0.243 176.418 176.094 0.135 0.000 1.039 113 V CA -0.891 61.497 62.300 0.147 0.000 0.913 113 V CB 1.386 33.279 31.823 0.116 0.000 0.983 113 V HN 0.790 nan 8.190 nan 0.000 0.460 114 N N 4.440 123.248 118.700 0.180 0.000 2.801 114 N HA 0.185 4.925 4.740 -0.001 0.000 0.235 114 N C 0.625 176.207 175.510 0.119 0.000 1.069 114 N CA -0.166 52.968 53.050 0.140 0.000 0.946 114 N CB 1.375 39.999 38.487 0.228 0.000 1.212 114 N HN 0.354 nan 8.380 nan 0.000 0.509 115 V N 3.411 123.376 119.914 0.086 0.000 2.407 115 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 115 V C 2.514 178.648 176.094 0.067 0.000 1.055 115 V CA 1.630 63.977 62.300 0.077 0.000 1.049 115 V CB -0.554 31.307 31.823 0.063 0.000 0.662 115 V HN 0.637 nan 8.190 nan 0.000 0.455 116 R N 0.280 120.812 120.500 0.055 0.000 2.117 116 R HA -0.217 4.122 4.340 -0.001 0.000 0.243 116 R C 1.748 178.082 176.300 0.057 0.000 1.143 116 R CA 2.004 58.131 56.100 0.045 0.000 0.968 116 R CB 0.009 30.326 30.300 0.028 0.000 0.863 116 R HN 0.513 nan 8.270 nan 0.000 0.444 117 E N -0.542 119.707 120.200 0.081 0.000 2.501 117 E HA 0.049 4.398 4.350 -0.001 0.000 0.201 117 E C -0.525 176.134 176.600 0.098 0.000 1.016 117 E CA -0.019 56.436 56.400 0.092 0.000 0.920 117 E CB 0.614 30.387 29.700 0.123 0.000 1.023 117 E HN 0.322 nan 8.360 nan 0.000 0.474 118 N N 0.489 119.248 118.700 0.099 0.000 2.714 118 N HA -0.209 4.531 4.740 -0.001 0.000 0.253 118 N C -1.218 174.358 175.510 0.110 0.000 1.024 118 N CA 0.890 54.001 53.050 0.101 0.000 0.726 118 N CB -1.596 36.943 38.487 0.088 0.000 0.908 118 N HN 0.361 nan 8.380 nan 0.000 0.542 119 C N -1.318 118.060 119.300 0.130 0.000 3.236 119 C HA 0.865 5.324 4.460 -0.001 0.000 0.312 119 C C 0.175 175.243 174.990 0.130 0.000 1.374 119 C CA -1.517 57.562 59.018 0.102 0.000 1.455 119 C CB 1.164 28.933 27.740 0.049 0.000 1.834 119 C HN 0.300 nan 8.230 nan 0.000 0.460 120 I N 1.088 121.679 120.570 0.034 0.000 2.433 120 I HA 0.389 4.559 4.170 -0.001 0.000 0.292 120 I C -1.205 174.833 176.117 -0.131 0.000 1.001 120 I CA -0.405 60.940 61.300 0.074 0.000 1.119 120 I CB 1.411 39.494 38.000 0.138 0.000 1.289 120 I HN 0.633 nan 8.210 nan 0.000 0.438 121 Y N 4.635 124.959 120.300 0.040 0.000 2.335 121 Y HA 0.343 4.892 4.550 -0.001 0.000 0.339 121 Y C 0.128 176.075 175.900 0.078 0.000 0.987 121 Y CA -0.241 57.889 58.100 0.050 0.000 1.140 121 Y CB 0.658 39.138 38.460 0.033 0.000 1.173 121 Y HN 0.435 nan 8.280 nan 0.000 0.486 122 H N 4.282 123.361 119.070 0.015 0.000 2.547 122 H HA 0.384 4.940 4.556 -0.001 0.000 0.342 122 H C -1.186 174.242 175.328 0.167 0.000 1.048 122 H CA -0.588 55.513 56.048 0.088 0.000 1.204 122 H CB 1.222 31.042 29.762 0.097 0.000 1.493 122 H HN 0.665 nan 8.280 nan 0.000 0.511 123 E N 2.956 123.127 120.200 -0.048 0.000 2.199 123 E HA 0.301 4.650 4.350 -0.001 0.000 0.265 123 E C -0.825 175.683 176.600 -0.153 0.000 0.882 123 E CA -0.556 55.855 56.400 0.018 0.000 0.759 123 E CB 2.279 31.984 29.700 0.008 0.000 1.148 123 E HN 0.756 nan 8.360 nan 0.000 0.412 124 S N 0.782 116.464 115.700 -0.030 0.000 2.651 124 S HA 0.780 5.250 4.470 -0.001 0.000 0.279 124 S C -0.531 173.997 174.600 -0.119 0.000 1.148 124 S CA -0.750 57.359 58.200 -0.152 0.000 0.837 124 S CB 1.877 65.025 63.200 -0.086 0.000 1.138 124 S HN 0.350 nan 8.310 nan 0.000 0.478 125 T N -0.854 113.580 114.554 -0.199 0.000 2.893 125 T HA 0.741 5.090 4.350 -0.001 0.000 0.293 125 T C -1.331 173.144 174.700 -0.374 0.000 1.027 125 T CA -0.560 61.359 62.100 -0.301 0.000 0.988 125 T CB 1.221 69.933 68.868 -0.259 0.000 1.043 125 T HN 0.743 nan 8.240 nan 0.000 0.461 126 F N 2.513 122.035 119.950 -0.714 0.000 2.539 126 F HA 0.677 5.203 4.527 -0.001 0.000 0.318 126 F C -1.926 173.519 175.800 -0.590 0.000 1.135 126 F CA -0.943 56.798 58.000 -0.432 0.000 0.915 126 F CB 1.443 40.454 39.000 0.019 0.000 1.176 126 F HN 0.695 nan 8.300 nan 0.000 0.440 127 Y N 3.293 123.457 120.300 -0.227 0.000 2.462 127 Y HA 0.778 5.327 4.550 -0.001 0.000 0.346 127 Y C 0.262 176.049 175.900 -0.189 0.000 0.976 127 Y CA -1.261 56.797 58.100 -0.069 0.000 1.044 127 Y CB 2.496 40.903 38.460 -0.088 0.000 1.230 127 Y HN 0.753 nan 8.280 nan 0.000 0.455 128 G N 0.590 109.493 108.800 0.172 0.000 2.704 128 G HA2 0.650 4.609 3.960 -0.001 0.000 0.293 128 G HA3 0.650 4.609 3.960 -0.001 0.000 0.293 128 G C -1.749 173.213 174.900 0.104 0.000 1.421 128 G CA -0.881 44.280 45.100 0.101 0.000 0.870 128 G HN 0.837 nan 8.290 nan 0.000 0.492 129 V N -1.859 118.033 119.914 -0.037 0.000 3.114 129 V HA 0.764 4.884 4.120 -0.001 0.000 0.308 129 V C -0.098 175.889 176.094 -0.178 0.000 1.168 129 V CA -1.209 61.064 62.300 -0.044 0.000 1.015 129 V CB 1.811 33.611 31.823 -0.038 0.000 1.050 129 V HN 0.923 nan 8.190 nan 0.000 0.433 130 N N 0.078 118.735 118.700 -0.072 0.000 2.738 130 N HA -0.184 4.555 4.740 -0.001 0.000 0.249 130 N C -0.886 174.531 175.510 -0.154 0.000 1.047 130 N CA 1.030 54.031 53.050 -0.082 0.000 0.707 130 N CB -1.421 37.013 38.487 -0.089 0.000 0.937 130 N HN 0.781 nan 8.380 nan 0.000 0.545 131 F N 0.955 120.923 119.950 0.029 0.000 2.420 131 F HA 0.305 4.832 4.527 -0.001 0.000 0.352 131 F C -1.309 174.496 175.800 0.009 0.000 1.108 131 F CA -1.720 56.286 58.000 0.010 0.000 1.162 131 F CB 0.730 39.716 39.000 -0.023 0.000 1.118 131 F HN -0.089 nan 8.300 nan 0.000 0.510 132 P HA 0.075 nan 4.420 nan 0.000 0.271 132 P C 0.118 177.461 177.300 0.072 0.000 1.216 132 P CA -0.016 63.138 63.100 0.090 0.000 0.771 132 P CB 1.079 32.818 31.700 0.065 0.000 0.864 133 A N 3.393 126.244 122.820 0.052 0.000 1.978 133 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 133 A C 1.292 178.877 177.584 0.001 0.000 1.170 133 A CA 1.978 54.032 52.037 0.029 0.000 0.636 133 A CB -0.939 18.076 19.000 0.025 0.000 0.810 133 A HN 0.629 nan 8.150 nan 0.000 0.448 134 D N -0.815 119.584 120.400 -0.002 0.000 2.349 134 D HA 0.238 4.877 4.640 -0.001 0.000 0.214 134 D C 0.937 177.211 176.300 -0.044 0.000 1.063 134 D CA 0.513 54.500 54.000 -0.022 0.000 0.847 134 D CB -0.727 40.065 40.800 -0.013 0.000 0.933 134 D HN 0.310 nan 8.370 nan 0.000 0.513 135 G N 1.538 110.310 108.800 -0.047 0.000 2.580 135 G HA2 0.318 4.277 3.960 -0.001 0.000 0.278 135 G HA3 0.318 4.277 3.960 -0.001 0.000 0.278 135 G C -1.419 173.366 174.900 -0.192 0.000 1.212 135 G CA -1.131 43.904 45.100 -0.109 0.000 0.939 135 G HN -0.123 nan 8.290 nan 0.000 0.513 136 P HA -0.079 nan 4.420 nan 0.000 0.220 136 P C 1.887 178.987 177.300 -0.335 0.000 1.148 136 P CA 0.509 63.401 63.100 -0.347 0.000 0.803 136 P CB 0.143 31.553 31.700 -0.484 0.000 0.782 137 V N -0.134 119.553 119.914 -0.380 0.000 2.323 137 V HA -0.176 3.944 4.120 -0.001 0.000 0.244 137 V C 2.563 178.496 176.094 -0.269 0.000 1.041 137 V CA 1.645 63.725 62.300 -0.368 0.000 1.025 137 V CB -1.047 30.409 31.823 -0.613 0.000 0.656 137 V HN 0.025 nan 8.190 nan 0.000 0.451 138 M N -0.663 118.825 119.600 -0.187 0.000 2.394 138 M HA 0.003 4.483 4.480 -0.001 0.000 0.264 138 M C 1.747 177.975 176.300 -0.120 0.000 1.073 138 M CA 1.215 56.446 55.300 -0.114 0.000 1.111 138 M CB -0.914 31.664 32.600 -0.037 0.000 1.401 138 M HN 0.194 nan 8.290 nan 0.000 0.448 139 K N 0.749 121.068 120.400 -0.135 0.000 2.444 139 K HA 0.104 4.423 4.320 -0.001 0.000 0.193 139 K C 0.098 176.611 176.600 -0.145 0.000 1.024 139 K CA 0.026 56.239 56.287 -0.123 0.000 1.077 139 K CB -0.012 32.420 32.500 -0.114 0.000 0.833 139 K HN 0.337 nan 8.250 nan 0.000 0.517 140 K N 0.693 120.987 120.400 -0.178 0.000 3.451 140 K HA -0.164 4.156 4.320 -0.001 0.000 0.273 140 K C 0.011 176.504 176.600 -0.178 0.000 0.944 140 K CA 0.391 56.560 56.287 -0.196 0.000 0.734 140 K CB -0.617 31.766 32.500 -0.195 0.000 1.437 140 K HN 0.031 nan 8.250 nan 0.000 0.454 141 M N 0.288 119.779 119.600 -0.183 0.000 2.685 141 M HA 0.026 4.505 4.480 -0.001 0.000 0.355 141 M C 0.481 176.680 176.300 -0.167 0.000 1.197 141 M CA 0.257 55.462 55.300 -0.159 0.000 0.947 141 M CB 0.253 32.765 32.600 -0.147 0.000 1.346 141 M HN 0.313 nan 8.290 nan 0.000 0.516 142 T N -2.384 112.055 114.554 -0.192 0.000 2.945 142 T HA 0.658 5.008 4.350 -0.001 0.000 0.286 142 T C 1.053 175.640 174.700 -0.189 0.000 1.025 142 T CA -0.083 61.897 62.100 -0.200 0.000 1.039 142 T CB 2.096 70.815 68.868 -0.248 0.000 1.068 142 T HN 0.323 nan 8.240 nan 0.000 0.497 143 T N -1.574 112.873 114.554 -0.179 0.000 3.075 143 T HA 0.378 4.727 4.350 -0.001 0.000 0.251 143 T C 0.375 174.987 174.700 -0.147 0.000 0.979 143 T CA -0.223 61.790 62.100 -0.146 0.000 1.033 143 T CB 0.089 68.896 68.868 -0.101 0.000 1.104 143 T HN 0.619 nan 8.240 nan 0.000 0.473 144 N N -0.839 117.759 118.700 -0.170 0.000 3.521 144 N HA 0.236 4.976 4.740 -0.001 0.000 0.228 144 N C -2.193 173.229 175.510 -0.147 0.000 1.328 144 N CA -0.633 52.341 53.050 -0.128 0.000 0.907 144 N CB 0.792 39.266 38.487 -0.021 0.000 1.487 144 N HN 0.264 nan 8.380 nan 0.000 0.503 145 W N 1.250 122.562 121.300 0.020 0.000 2.261 145 W HA 0.332 4.991 4.660 -0.001 0.000 0.323 145 W C 1.180 177.706 176.519 0.011 0.000 1.243 145 W CA -0.113 57.244 57.345 0.019 0.000 1.210 145 W CB 0.444 29.900 29.460 -0.008 0.000 1.149 145 W HN 0.361 nan 8.180 nan 0.000 0.562 146 E N 3.259 123.622 120.200 0.270 0.000 2.343 146 E HA 0.204 4.553 4.350 -0.001 0.000 0.269 146 E C -1.983 174.695 176.600 0.130 0.000 1.047 146 E CA -1.917 54.575 56.400 0.153 0.000 0.874 146 E CB 0.619 30.394 29.700 0.125 0.000 1.033 146 E HN 0.015 nan 8.360 nan 0.000 0.409 147 P HA -0.058 nan 4.420 nan 0.000 0.265 147 P C -1.134 176.190 177.300 0.041 0.000 1.187 147 P CA 0.267 63.399 63.100 0.053 0.000 0.766 147 P CB 0.762 32.476 31.700 0.023 0.000 0.820 148 S N 1.397 117.123 115.700 0.043 0.000 2.740 148 S HA 0.646 5.115 4.470 -0.001 0.000 0.300 148 S C -1.219 173.412 174.600 0.051 0.000 1.147 148 S CA -0.728 57.490 58.200 0.029 0.000 0.871 148 S CB 1.460 64.640 63.200 -0.034 0.000 1.173 148 S HN 0.543 nan 8.310 nan 0.000 0.510 149 C N 1.498 120.818 119.300 0.032 0.000 2.547 149 C HA 0.604 5.063 4.460 -0.001 0.000 0.327 149 C C -0.321 174.738 174.990 0.115 0.000 1.076 149 C CA -0.246 58.784 59.018 0.020 0.000 1.390 149 C CB -0.647 27.008 27.740 -0.141 0.000 1.918 149 C HN 1.008 nan 8.230 nan 0.000 0.438 150 E N 3.625 123.952 120.200 0.211 0.000 2.301 150 E HA 0.377 4.726 4.350 -0.001 0.000 0.275 150 E C -0.553 176.213 176.600 0.278 0.000 1.030 150 E CA -0.353 56.179 56.400 0.220 0.000 0.852 150 E CB 0.822 30.703 29.700 0.301 0.000 1.060 150 E HN 0.654 nan 8.360 nan 0.000 0.401 151 K N 4.859 125.391 120.400 0.220 0.000 2.211 151 K HA 0.282 4.601 4.320 -0.001 0.000 0.275 151 K C -1.007 175.629 176.600 0.061 0.000 1.024 151 K CA -0.509 55.878 56.287 0.167 0.000 0.887 151 K CB 0.674 33.233 32.500 0.098 0.000 1.084 151 K HN 0.382 nan 8.250 nan 0.000 0.463 152 I N 6.520 127.054 120.570 -0.060 0.000 2.354 152 I HA 0.353 4.523 4.170 -0.001 0.000 0.292 152 I C -0.415 175.649 176.117 -0.090 0.000 0.989 152 I CA -0.751 60.464 61.300 -0.141 0.000 1.188 152 I CB 1.011 38.742 38.000 -0.448 0.000 1.342 152 I HN 0.616 nan 8.210 nan 0.000 0.457 153 I N 8.176 128.743 120.570 -0.005 0.000 2.465 153 I HA 0.398 4.568 4.170 -0.001 0.000 0.291 153 I C -2.347 173.778 176.117 0.014 0.000 1.014 153 I CA -1.802 59.517 61.300 0.032 0.000 1.093 153 I CB 2.397 40.408 38.000 0.017 0.000 1.267 153 I HN 0.323 nan 8.210 nan 0.000 0.431 154 P HA 0.268 nan 4.420 nan 0.000 0.278 154 P C -0.869 176.430 177.300 -0.001 0.000 1.238 154 P CA -0.147 62.946 63.100 -0.012 0.000 0.794 154 P CB 1.214 32.921 31.700 0.012 0.000 0.955 155 I N 3.236 123.796 120.570 -0.016 0.000 2.503 155 I HA 0.154 4.324 4.170 -0.001 0.000 0.277 155 I C 1.223 177.348 176.117 0.012 0.000 1.078 155 I CA -0.604 60.700 61.300 0.005 0.000 1.184 155 I CB -0.032 37.975 38.000 0.012 0.000 1.353 155 I HN 0.233 nan 8.210 nan 0.000 0.490 156 N N 2.725 121.436 118.700 0.017 0.000 2.061 156 N HA -0.202 4.537 4.740 -0.001 0.000 0.193 156 N C 1.982 177.508 175.510 0.027 0.000 1.030 156 N CA 1.953 55.018 53.050 0.024 0.000 0.856 156 N CB 0.010 38.512 38.487 0.024 0.000 1.023 156 N HN 0.625 nan 8.380 nan 0.000 0.424 157 S N -0.207 115.507 115.700 0.023 0.000 2.442 157 S HA -0.046 4.423 4.470 -0.001 0.000 0.236 157 S C 1.478 176.095 174.600 0.029 0.000 1.007 157 S CA 0.804 59.018 58.200 0.023 0.000 0.965 157 S CB 0.058 63.269 63.200 0.018 0.000 0.773 157 S HN 0.246 nan 8.310 nan 0.000 0.504 158 Q N 0.325 120.146 119.800 0.035 0.000 2.246 158 Q HA 0.249 4.588 4.340 -0.001 0.000 0.222 158 Q C -0.351 175.689 176.000 0.067 0.000 0.851 158 Q CA 0.006 55.836 55.803 0.046 0.000 0.945 158 Q CB 0.303 29.069 28.738 0.045 0.000 1.122 158 Q HN 0.630 nan 8.270 nan 0.000 0.508 159 K N 0.957 121.397 120.400 0.067 0.000 3.071 159 K HA -0.187 4.133 4.320 -0.001 0.000 0.265 159 K C 0.082 176.778 176.600 0.159 0.000 1.060 159 K CA 0.682 57.035 56.287 0.109 0.000 0.767 159 K CB -2.131 30.435 32.500 0.111 0.000 1.241 159 K HN 0.397 nan 8.250 nan 0.000 0.486 160 I N -3.449 117.158 120.570 0.061 0.000 3.239 160 I HA 0.703 4.872 4.170 -0.001 0.000 0.314 160 I C -0.399 175.624 176.117 -0.156 0.000 1.126 160 I CA -1.616 59.692 61.300 0.013 0.000 0.973 160 I CB 1.711 39.770 38.000 0.099 0.000 1.252 160 I HN -0.109 nan 8.210 nan 0.000 0.463 161 L N 1.429 122.559 121.223 -0.154 0.000 2.354 161 L HA 0.612 4.951 4.340 -0.001 0.000 0.264 161 L C -0.661 176.294 176.870 0.142 0.000 1.008 161 L CA -0.747 54.038 54.840 -0.093 0.000 0.819 161 L CB 2.151 44.068 42.059 -0.238 0.000 1.339 161 L HN 0.611 nan 8.230 nan 0.000 0.420 162 K N 0.339 120.819 120.400 0.133 0.000 2.270 162 K HA 0.718 5.037 4.320 -0.001 0.000 0.255 162 K C -0.675 176.055 176.600 0.216 0.000 0.936 162 K CA -0.461 55.907 56.287 0.136 0.000 0.809 162 K CB 2.088 34.626 32.500 0.063 0.000 1.131 162 K HN 0.759 nan 8.250 nan 0.000 0.427 163 G N 1.877 110.828 108.800 0.251 0.000 2.461 163 G HA2 0.338 4.298 3.960 -0.001 0.000 0.323 163 G HA3 0.338 4.298 3.960 -0.001 0.000 0.323 163 G C -1.624 173.370 174.900 0.157 0.000 1.229 163 G CA -0.312 44.972 45.100 0.307 0.000 0.941 163 G HN 0.600 nan 8.290 nan 0.000 0.477 164 D N 0.565 121.042 120.400 0.127 0.000 2.575 164 D HA 0.444 5.084 4.640 -0.001 0.000 0.250 164 D C -1.339 174.998 176.300 0.061 0.000 1.279 164 D CA -0.410 53.637 54.000 0.079 0.000 0.925 164 D CB 1.794 42.623 40.800 0.048 0.000 1.261 164 D HN 0.359 nan 8.370 nan 0.000 0.567 165 V N 2.998 122.918 119.914 0.010 0.000 2.668 165 V HA 0.532 4.652 4.120 -0.001 0.000 0.304 165 V C -1.063 174.896 176.094 -0.224 0.000 1.071 165 V CA -0.573 61.672 62.300 -0.091 0.000 0.894 165 V CB 2.047 33.786 31.823 -0.140 0.000 1.008 165 V HN 0.549 nan 8.190 nan 0.000 0.425 166 S N 8.217 123.809 115.700 -0.180 0.000 2.439 166 S HA 0.604 5.073 4.470 -0.001 0.000 0.282 166 S C -0.243 174.153 174.600 -0.340 0.000 1.170 166 S CA -0.579 57.474 58.200 -0.245 0.000 1.054 166 S CB 0.090 63.225 63.200 -0.109 0.000 0.956 166 S HN 0.655 nan 8.310 nan 0.000 0.490 167 M N 4.375 123.642 119.600 -0.555 0.000 2.537 167 M HA 0.433 4.913 4.480 -0.001 0.000 0.324 167 M C -1.456 174.645 176.300 -0.331 0.000 1.187 167 M CA -0.402 54.624 55.300 -0.457 0.000 0.993 167 M CB 1.507 33.513 32.600 -0.990 0.000 1.666 167 M HN 0.634 nan 8.290 nan 0.000 0.461 168 Y N 1.614 122.017 120.300 0.171 0.000 2.346 168 Y HA 0.430 4.979 4.550 -0.001 0.000 0.332 168 Y C -0.614 175.363 175.900 0.128 0.000 0.985 168 Y CA -0.920 57.267 58.100 0.145 0.000 1.112 168 Y CB 1.646 40.143 38.460 0.062 0.000 1.170 168 Y HN 0.466 nan 8.280 nan 0.000 0.447 169 L N 5.351 126.591 121.223 0.029 0.000 2.257 169 L HA 0.492 4.831 4.340 -0.001 0.000 0.290 169 L C -0.930 175.890 176.870 -0.084 0.000 1.044 169 L CA -0.428 54.184 54.840 -0.379 0.000 0.810 169 L CB 0.121 41.760 42.059 -0.700 0.000 1.193 169 L HN 0.562 nan 8.230 nan 0.000 0.425 170 L N 5.786 126.953 121.223 -0.093 0.000 2.426 170 L HA 0.295 4.634 4.340 -0.001 0.000 0.271 170 L C -0.187 176.635 176.870 -0.079 0.000 1.169 170 L CA -0.069 54.746 54.840 -0.041 0.000 0.836 170 L CB 0.472 42.511 42.059 -0.034 0.000 1.112 170 L HN 0.526 nan 8.230 nan 0.000 0.465 171 L N 2.477 123.669 121.223 -0.052 0.000 2.330 171 L HA 0.368 4.707 4.340 -0.001 0.000 0.271 171 L C 0.989 177.816 176.870 -0.072 0.000 1.013 171 L CA -0.849 53.944 54.840 -0.078 0.000 0.816 171 L CB 1.614 43.633 42.059 -0.068 0.000 1.287 171 L HN 0.518 nan 8.230 nan 0.000 0.435 172 K N 0.723 121.072 120.400 -0.086 0.000 2.160 172 K HA -0.189 4.131 4.320 -0.001 0.000 0.206 172 K C 0.971 177.537 176.600 -0.057 0.000 1.047 172 K CA 1.809 58.052 56.287 -0.073 0.000 0.930 172 K CB -0.069 32.382 32.500 -0.082 0.000 0.720 172 K HN 0.741 nan 8.250 nan 0.000 0.450 173 D N -1.408 118.958 120.400 -0.057 0.000 2.325 173 D HA 0.059 4.699 4.640 -0.001 0.000 0.234 173 D C 0.978 177.258 176.300 -0.033 0.000 1.122 173 D CA 0.635 54.608 54.000 -0.044 0.000 0.850 173 D CB 0.242 41.015 40.800 -0.045 0.000 0.921 173 D HN 0.262 nan 8.370 nan 0.000 0.513 174 G N -1.199 107.582 108.800 -0.032 0.000 2.241 174 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.244 174 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.244 174 G C 0.708 175.602 174.900 -0.011 0.000 0.998 174 G CA 0.037 45.124 45.100 -0.022 0.000 0.621 174 G HN 0.815 nan 8.290 nan 0.000 0.519 175 G N -0.532 108.265 108.800 -0.004 0.000 2.563 175 G HA2 0.624 4.583 3.960 -0.001 0.000 0.283 175 G HA3 0.624 4.583 3.960 -0.001 0.000 0.283 175 G C -0.099 174.831 174.900 0.049 0.000 1.309 175 G CA -0.521 44.593 45.100 0.024 0.000 1.022 175 G HN 0.520 nan 8.290 nan 0.000 0.501 176 R N -1.314 119.251 120.500 0.109 0.000 2.621 176 R HA 0.311 4.650 4.340 -0.001 0.000 0.292 176 R C -1.898 174.587 176.300 0.308 0.000 0.969 176 R CA -0.717 55.498 56.100 0.193 0.000 0.887 176 R CB 2.319 32.735 30.300 0.194 0.000 1.180 176 R HN 0.508 nan 8.270 nan 0.000 0.450 177 Y N 3.135 123.519 120.300 0.140 0.000 2.345 177 Y HA 0.330 4.879 4.550 -0.001 0.000 0.331 177 Y C -0.432 175.564 175.900 0.159 0.000 0.959 177 Y CA -1.120 57.065 58.100 0.142 0.000 1.204 177 Y CB 0.773 39.285 38.460 0.087 0.000 1.135 177 Y HN 0.382 nan 8.280 nan 0.000 0.477 178 R N 5.062 125.522 120.500 -0.067 0.000 2.441 178 R HA 0.535 4.874 4.340 -0.001 0.000 0.284 178 R C -1.358 174.748 176.300 -0.323 0.000 1.070 178 R CA -0.057 55.839 56.100 -0.340 0.000 1.047 178 R CB 0.523 30.604 30.300 -0.365 0.000 1.016 178 R HN 0.822 nan 8.270 nan 0.000 0.477 179 C N 3.216 122.306 119.300 -0.350 0.000 2.626 179 C HA 0.331 4.791 4.460 -0.001 0.000 0.310 179 C C -0.939 173.870 174.990 -0.301 0.000 1.191 179 C CA -0.589 58.207 59.018 -0.369 0.000 1.517 179 C CB 1.930 29.413 27.740 -0.427 0.000 2.102 179 C HN 0.841 nan 8.230 nan 0.000 0.479 180 Q N 3.527 123.254 119.800 -0.122 0.000 2.347 180 Q HA 0.569 4.909 4.340 -0.001 0.000 0.262 180 Q C -1.641 174.464 176.000 0.174 0.000 0.980 180 Q CA -0.073 55.697 55.803 -0.054 0.000 0.867 180 Q CB 0.390 29.113 28.738 -0.025 0.000 1.242 180 Q HN 0.539 nan 8.270 nan 0.000 0.453 181 F N 3.006 122.864 119.950 -0.153 0.000 2.405 181 F HA 0.387 4.914 4.527 -0.001 0.000 0.355 181 F C -0.231 175.548 175.800 -0.034 0.000 1.121 181 F CA -1.017 56.926 58.000 -0.095 0.000 1.112 181 F CB 1.214 40.071 39.000 -0.238 0.000 1.126 181 F HN 0.471 nan 8.300 nan 0.000 0.481 182 D N 2.754 123.253 120.400 0.166 0.000 2.471 182 D HA 0.338 4.978 4.640 -0.001 0.000 0.245 182 D C -0.416 175.907 176.300 0.038 0.000 1.116 182 D CA -0.081 53.968 54.000 0.081 0.000 0.853 182 D CB 1.973 42.804 40.800 0.051 0.000 1.123 182 D HN 0.327 nan 8.370 nan 0.000 0.540 183 T N 1.854 116.402 114.554 -0.010 0.000 2.893 183 T HA 0.518 4.867 4.350 -0.001 0.000 0.291 183 T C 0.073 174.647 174.700 -0.209 0.000 1.028 183 T CA -0.682 61.328 62.100 -0.151 0.000 0.995 183 T CB 1.843 70.471 68.868 -0.400 0.000 1.051 183 T HN 0.156 nan 8.240 nan 0.000 0.470 184 I N 2.656 123.122 120.570 -0.173 0.000 2.406 184 I HA 0.373 4.543 4.170 -0.001 0.000 0.290 184 I C -1.148 174.939 176.117 -0.050 0.000 0.999 184 I CA -0.911 60.363 61.300 -0.043 0.000 1.124 184 I CB 1.487 39.538 38.000 0.086 0.000 1.289 184 I HN 0.704 nan 8.210 nan 0.000 0.441 185 Y N 5.261 125.730 120.300 0.282 0.000 2.331 185 Y HA 0.456 5.006 4.550 -0.001 0.000 0.338 185 Y C 0.026 176.152 175.900 0.376 0.000 0.992 185 Y CA -0.721 57.634 58.100 0.426 0.000 1.121 185 Y CB 1.506 40.222 38.460 0.428 0.000 1.184 185 Y HN 0.328 nan 8.280 nan 0.000 0.469 186 K N 2.366 123.149 120.400 0.638 0.000 2.507 186 K HA 0.727 5.047 4.320 -0.001 0.000 0.252 186 K C -0.841 176.040 176.600 0.467 0.000 0.943 186 K CA -0.921 55.666 56.287 0.501 0.000 0.808 186 K CB 2.150 34.850 32.500 0.333 0.000 1.142 186 K HN 0.701 nan 8.250 nan 0.000 0.426 187 A N 2.649 125.660 122.820 0.319 0.000 2.462 187 A HA 0.069 4.388 4.320 -0.001 0.000 0.243 187 A C 0.525 178.163 177.584 0.090 0.000 1.076 187 A CA -0.016 52.047 52.037 0.043 0.000 0.773 187 A CB 0.231 19.021 19.000 -0.349 0.000 1.010 187 A HN 0.858 nan 8.150 nan 0.000 0.493 188 K N 0.382 120.834 120.400 0.086 0.000 2.305 188 K HA 0.017 4.336 4.320 -0.001 0.000 0.199 188 K C 0.058 176.674 176.600 0.026 0.000 1.047 188 K CA 1.247 57.573 56.287 0.066 0.000 0.976 188 K CB 0.028 32.565 32.500 0.061 0.000 0.765 188 K HN 0.798 nan 8.250 nan 0.000 0.474 189 T N 0.610 115.157 114.554 -0.011 0.000 2.758 189 T HA 0.181 4.531 4.350 -0.001 0.000 0.285 189 T C -0.444 174.222 174.700 -0.057 0.000 0.981 189 T CA -0.937 61.148 62.100 -0.026 0.000 0.965 189 T CB 1.711 70.561 68.868 -0.030 0.000 0.927 189 T HN 0.069 nan 8.240 nan 0.000 0.448 190 E N 3.971 124.155 120.200 -0.028 0.000 2.729 190 E HA 0.059 4.408 4.350 -0.001 0.000 0.246 190 E C -2.026 174.544 176.600 -0.050 0.000 0.984 190 E CA -0.951 55.435 56.400 -0.023 0.000 0.951 190 E CB -0.078 29.621 29.700 -0.001 0.000 0.914 190 E HN 0.339 nan 8.360 nan 0.000 0.509 191 P HA 0.014 nan 4.420 nan 0.000 0.267 191 P C -0.788 176.498 177.300 -0.024 0.000 1.205 191 P CA -0.036 63.018 63.100 -0.077 0.000 0.765 191 P CB 0.855 32.538 31.700 -0.028 0.000 0.828 192 K N 0.791 121.172 120.400 -0.032 0.000 2.356 192 K HA 0.181 4.500 4.320 -0.001 0.000 0.195 192 K C 0.487 177.084 176.600 -0.005 0.000 1.037 192 K CA 0.311 56.592 56.287 -0.011 0.000 1.014 192 K CB 0.507 33.002 32.500 -0.009 0.000 0.815 192 K HN 0.382 nan 8.250 nan 0.000 0.507 193 E N 0.295 120.488 120.200 -0.011 0.000 2.314 193 E HA 0.347 4.696 4.350 -0.001 0.000 0.272 193 E C -1.312 175.297 176.600 0.015 0.000 0.884 193 E CA -0.739 55.658 56.400 -0.005 0.000 0.753 193 E CB 1.175 30.864 29.700 -0.019 0.000 1.213 193 E HN -0.082 nan 8.360 nan 0.000 0.432 194 M N 3.931 123.547 119.600 0.026 0.000 2.456 194 M HA 0.486 4.965 4.480 -0.001 0.000 0.324 194 M C -2.440 173.872 176.300 0.020 0.000 1.124 194 M CA -2.682 52.648 55.300 0.050 0.000 0.959 194 M CB 1.273 33.901 32.600 0.047 0.000 1.692 194 M HN 0.462 nan 8.290 nan 0.000 0.444 195 P HA 0.321 nan 4.420 nan 0.000 0.278 195 P C -0.953 176.375 177.300 0.047 0.000 1.258 195 P CA -0.314 62.795 63.100 0.014 0.000 0.811 195 P CB 1.331 33.063 31.700 0.053 0.000 1.063 196 D N -0.313 120.102 120.400 0.025 0.000 2.466 196 D HA 0.109 4.748 4.640 -0.001 0.000 0.262 196 D C 0.260 176.618 176.300 0.097 0.000 1.177 196 D CA -0.131 53.891 54.000 0.036 0.000 1.035 196 D CB 0.525 41.308 40.800 -0.030 0.000 1.105 196 D HN 0.484 nan 8.370 nan 0.000 0.551 197 W N 1.659 122.973 121.300 0.023 0.000 2.253 197 W HA 0.082 4.741 4.660 -0.001 0.000 0.348 197 W C -0.394 176.128 176.519 0.005 0.000 1.267 197 W CA 0.119 57.434 57.345 -0.049 0.000 1.298 197 W CB -0.226 29.155 29.460 -0.131 0.000 1.181 197 W HN 0.462 nan 8.180 nan 0.000 0.585 198 H N -0.229 118.821 119.070 -0.033 0.000 2.917 198 H HA 0.506 5.062 4.556 -0.001 0.000 0.299 198 H C -2.065 173.207 175.328 -0.092 0.000 1.418 198 H CA -1.276 54.548 56.048 -0.372 0.000 1.138 198 H CB 0.449 30.057 29.762 -0.255 0.000 1.830 198 H HN 0.439 nan 8.280 nan 0.000 0.514 199 F N -0.009 120.035 119.950 0.156 0.000 2.483 199 F HA 0.647 5.174 4.527 -0.001 0.000 0.329 199 F C 0.247 176.056 175.800 0.016 0.000 1.064 199 F CA -0.958 57.103 58.000 0.102 0.000 0.986 199 F CB 1.999 41.064 39.000 0.108 0.000 1.218 199 F HN 0.259 nan 8.300 nan 0.000 0.484 200 I N 1.935 122.597 120.570 0.154 0.000 2.503 200 I HA 0.190 4.360 4.170 -0.001 0.000 0.282 200 I C -0.946 175.006 176.117 -0.275 0.000 1.059 200 I CA -0.523 60.699 61.300 -0.131 0.000 1.081 200 I CB 1.622 39.489 38.000 -0.223 0.000 1.210 200 I HN 0.496 nan 8.210 nan 0.000 0.450 201 Q N 5.453 125.087 119.800 -0.277 0.000 2.259 201 Q HA 0.465 4.804 4.340 -0.001 0.000 0.249 201 Q C -0.954 174.839 176.000 -0.346 0.000 0.914 201 Q CA -0.386 55.287 55.803 -0.217 0.000 0.904 201 Q CB 1.723 30.367 28.738 -0.156 0.000 1.213 201 Q HN 0.543 nan 8.270 nan 0.000 0.428 202 H N 1.123 120.146 119.070 -0.078 0.000 2.821 202 H HA 0.468 5.023 4.556 -0.001 0.000 0.373 202 H C -0.842 174.456 175.328 -0.049 0.000 1.165 202 H CA -0.829 55.179 56.048 -0.067 0.000 1.154 202 H CB 2.001 31.725 29.762 -0.063 0.000 1.765 202 H HN 0.308 nan 8.280 nan 0.000 0.549 203 K N 2.075 122.540 120.400 0.108 0.000 2.507 203 K HA 0.330 4.649 4.320 -0.001 0.000 0.252 203 K C -1.519 175.134 176.600 0.087 0.000 0.943 203 K CA -0.836 55.498 56.287 0.079 0.000 0.808 203 K CB 2.201 34.735 32.500 0.056 0.000 1.142 203 K HN 0.195 nan 8.250 nan 0.000 0.426 204 L N 3.308 124.586 121.223 0.091 0.000 2.406 204 L HA 0.478 4.818 4.340 -0.001 0.000 0.272 204 L C -1.510 175.428 176.870 0.114 0.000 0.980 204 L CA -0.317 54.577 54.840 0.091 0.000 0.831 204 L CB 1.631 43.744 42.059 0.090 0.000 1.253 204 L HN 0.623 nan 8.230 nan 0.000 0.406 205 N N 3.032 121.776 118.700 0.073 0.000 2.269 205 N HA 0.617 5.356 4.740 -0.001 0.000 0.304 205 N C -1.420 174.130 175.510 0.066 0.000 1.072 205 N CA -0.727 52.362 53.050 0.064 0.000 0.802 205 N CB 1.755 40.262 38.487 0.034 0.000 1.348 205 N HN 0.668 nan 8.380 nan 0.000 0.484 206 R N 2.135 122.666 120.500 0.052 0.000 2.437 206 R HA 0.298 4.637 4.340 -0.001 0.000 0.310 206 R C -1.220 175.095 176.300 0.025 0.000 0.955 206 R CA -0.567 55.559 56.100 0.044 0.000 0.851 206 R CB 1.022 31.287 30.300 -0.058 0.000 1.161 206 R HN 0.650 nan 8.270 nan 0.000 0.446 207 E N 3.946 124.189 120.200 0.073 0.000 2.145 207 E HA 0.089 4.439 4.350 -0.001 0.000 0.262 207 E C -1.371 175.285 176.600 0.092 0.000 0.883 207 E CA -0.775 55.660 56.400 0.058 0.000 0.748 207 E CB 1.228 30.965 29.700 0.062 0.000 1.140 207 E HN 0.595 nan 8.360 nan 0.000 0.417 208 D N 3.355 123.781 120.400 0.042 0.000 2.424 208 D HA 0.043 4.683 4.640 -0.001 0.000 0.244 208 D C 0.183 176.526 176.300 0.071 0.000 1.134 208 D CA 0.313 54.352 54.000 0.065 0.000 0.881 208 D CB 0.678 41.471 40.800 -0.011 0.000 1.191 208 D HN 0.439 nan 8.370 nan 0.000 0.445 209 R N 2.030 122.590 120.500 0.101 0.000 2.600 209 R HA 0.188 4.527 4.340 -0.001 0.000 0.392 209 R C 0.028 176.355 176.300 0.044 0.000 1.032 209 R CA -0.436 55.697 56.100 0.056 0.000 1.139 209 R CB 0.565 30.889 30.300 0.041 0.000 1.400 209 R HN 0.320 nan 8.270 nan 0.000 0.566 210 S N 1.662 117.396 115.700 0.057 0.000 2.572 210 S HA 0.042 4.512 4.470 -0.001 0.000 0.267 210 S C 0.116 174.724 174.600 0.014 0.000 1.361 210 S CA 0.176 58.400 58.200 0.039 0.000 1.009 210 S CB 0.547 63.768 63.200 0.035 0.000 0.888 210 S HN 0.377 nan 8.310 nan 0.000 0.553 211 D N -1.565 118.839 120.400 0.008 0.000 2.768 211 D HA 0.556 5.195 4.640 -0.001 0.000 0.327 211 D C 0.353 176.652 176.300 -0.001 0.000 1.302 211 D CA -0.366 53.634 54.000 0.001 0.000 0.897 211 D CB 0.195 40.995 40.800 -0.001 0.000 1.420 211 D HN 0.347 nan 8.370 nan 0.000 0.494 212 A N -0.595 122.224 122.820 -0.003 0.000 2.076 212 A HA -0.164 4.156 4.320 -0.001 0.000 0.220 212 A C 1.834 179.419 177.584 0.000 0.000 1.160 212 A CA 2.032 54.068 52.037 -0.003 0.000 0.653 212 A CB -0.691 18.308 19.000 -0.003 0.000 0.801 212 A HN 0.521 nan 8.150 nan 0.000 0.455 213 K N -1.133 119.268 120.400 0.001 0.000 2.168 213 K HA 0.052 4.372 4.320 -0.001 0.000 0.201 213 K C -0.206 176.398 176.600 0.006 0.000 1.049 213 K CA 0.744 57.033 56.287 0.004 0.000 0.974 213 K CB 0.091 32.592 32.500 0.002 0.000 0.792 213 K HN 0.569 nan 8.250 nan 0.000 0.463 214 N N 0.210 118.913 118.700 0.005 0.000 2.284 214 N HA 0.075 4.814 4.740 -0.001 0.000 0.289 214 N C -1.844 173.678 175.510 0.020 0.000 1.179 214 N CA -0.710 52.345 53.050 0.008 0.000 0.774 214 N CB 2.165 40.648 38.487 -0.006 0.000 1.548 214 N HN 0.013 nan 8.380 nan 0.000 0.473 215 Q N 1.990 121.813 119.800 0.038 0.000 2.294 215 Q HA 0.313 4.652 4.340 -0.001 0.000 0.257 215 Q C -1.395 174.678 176.000 0.122 0.000 0.955 215 Q CA -0.096 55.762 55.803 0.092 0.000 0.936 215 Q CB 0.331 29.131 28.738 0.102 0.000 1.188 215 Q HN 0.563 nan 8.270 nan 0.000 0.420 216 K N 2.834 123.333 120.400 0.166 0.000 2.575 216 K HA 0.733 5.053 4.320 -0.001 0.000 0.279 216 K C -1.599 175.131 176.600 0.216 0.000 0.969 216 K CA -1.000 55.294 56.287 0.012 0.000 0.868 216 K CB 1.066 33.504 32.500 -0.103 0.000 1.457 216 K HN 0.632 nan 8.250 nan 0.000 0.426 217 W N -0.409 120.825 121.300 -0.110 0.000 2.959 217 W HA 0.455 5.114 4.660 -0.001 0.000 0.358 217 W C -1.909 174.537 176.519 -0.121 0.000 1.228 217 W CA -0.842 56.441 57.345 -0.103 0.000 1.183 217 W CB 1.088 30.485 29.460 -0.106 0.000 1.467 217 W HN 0.734 nan 8.180 nan 0.000 0.578 218 Q N 1.628 121.521 119.800 0.155 0.000 2.337 218 Q HA 0.679 5.018 4.340 -0.001 0.000 0.266 218 Q C -1.628 174.445 176.000 0.121 0.000 1.023 218 Q CA -0.761 55.063 55.803 0.035 0.000 0.829 218 Q CB 1.865 30.631 28.738 0.046 0.000 1.306 218 Q HN 0.693 nan 8.270 nan 0.000 0.449 219 L N 4.661 125.897 121.223 0.022 0.000 2.329 219 L HA 0.604 4.943 4.340 -0.001 0.000 0.279 219 L C -0.580 176.246 176.870 -0.074 0.000 1.014 219 L CA -0.830 54.027 54.840 0.028 0.000 0.814 219 L CB 1.747 43.813 42.059 0.012 0.000 1.257 219 L HN 0.621 nan 8.230 nan 0.000 0.424 220 I N 2.546 123.061 120.570 -0.091 0.000 2.439 220 I HA 0.342 4.512 4.170 -0.001 0.000 0.285 220 I C -0.526 175.490 176.117 -0.169 0.000 1.021 220 I CA -0.338 60.810 61.300 -0.253 0.000 1.091 220 I CB 2.180 40.007 38.000 -0.288 0.000 1.242 220 I HN 0.646 nan 8.210 nan 0.000 0.439 221 E N 5.251 125.333 120.200 -0.197 0.000 2.212 221 E HA 0.399 4.749 4.350 -0.001 0.000 0.268 221 E C -1.541 175.051 176.600 -0.014 0.000 0.902 221 E CA -0.692 55.673 56.400 -0.058 0.000 0.779 221 E CB 1.872 31.564 29.700 -0.012 0.000 1.172 221 E HN 0.465 nan 8.360 nan 0.000 0.409 222 H N 1.737 120.779 119.070 -0.047 0.000 2.840 222 H HA 0.643 5.199 4.556 -0.001 0.000 0.340 222 H C -1.914 173.406 175.328 -0.013 0.000 1.004 222 H CA -0.548 55.482 56.048 -0.030 0.000 1.288 222 H CB 1.410 31.150 29.762 -0.036 0.000 1.607 222 H HN 0.530 nan 8.280 nan 0.000 0.522 223 A N 5.465 128.366 122.820 0.135 0.000 2.422 223 A HA 0.649 4.968 4.320 -0.001 0.000 0.302 223 A C -1.402 176.089 177.584 -0.156 0.000 1.041 223 A CA -0.678 51.292 52.037 -0.112 0.000 0.708 223 A CB 0.963 19.906 19.000 -0.096 0.000 1.257 223 A HN 0.664 nan 8.150 nan 0.000 0.414 224 I N 1.634 122.038 120.570 -0.276 0.000 2.569 224 I HA 0.712 4.881 4.170 -0.001 0.000 0.290 224 I C 0.047 175.994 176.117 -0.283 0.000 1.088 224 I CA -0.609 60.545 61.300 -0.244 0.000 1.047 224 I CB 1.841 39.718 38.000 -0.206 0.000 1.237 224 I HN 0.869 nan 8.210 nan 0.000 0.421 225 A N 5.079 127.669 122.820 -0.383 0.000 2.340 225 A HA 0.827 5.146 4.320 -0.001 0.000 0.268 225 A C -0.313 177.150 177.584 -0.203 0.000 1.100 225 A CA 0.284 52.085 52.037 -0.394 0.000 0.803 225 A CB 0.559 18.939 19.000 -1.032 0.000 1.043 225 A HN 0.924 nan 8.150 nan 0.000 0.488 226 S N 1.558 117.227 115.700 -0.050 0.000 2.587 226 S HA 0.697 5.166 4.470 -0.001 0.000 0.269 226 S C -0.660 173.968 174.600 0.047 0.000 1.154 226 S CA -1.072 57.124 58.200 -0.008 0.000 0.824 226 S CB 1.064 64.282 63.200 0.030 0.000 1.118 226 S HN 0.746 nan 8.310 nan 0.000 0.462 227 R N 0.538 121.025 120.500 -0.021 0.000 2.603 227 R HA 0.601 4.940 4.340 -0.001 0.000 0.225 227 R C 0.554 176.955 176.300 0.168 0.000 1.300 227 R CA -0.781 55.248 56.100 -0.118 0.000 1.075 227 R CB 0.582 30.732 30.300 -0.250 0.000 1.663 227 R HN 0.797 nan 8.270 nan 0.000 0.546 228 S N -0.047 115.765 115.700 0.187 0.000 2.560 228 S HA 0.092 4.562 4.470 -0.001 0.000 0.284 228 S C 1.151 175.867 174.600 0.193 0.000 1.327 228 S CA 0.265 58.696 58.200 0.385 0.000 1.055 228 S CB 0.813 64.241 63.200 0.380 0.000 0.868 228 S HN 0.555 nan 8.310 nan 0.000 0.506 229 A N 5.137 128.050 122.820 0.156 0.000 2.119 229 A HA 0.211 4.531 4.320 -0.001 0.000 0.217 229 A C 0.670 178.293 177.584 0.066 0.000 1.153 229 A CA 0.463 52.543 52.037 0.071 0.000 0.692 229 A CB -0.247 18.768 19.000 0.026 0.000 0.799 229 A HN 0.647 nan 8.150 nan 0.000 0.458 230 L N 1.425 122.704 121.223 0.092 0.000 2.349 230 L HA 0.303 4.642 4.340 -0.001 0.000 0.275 230 L C -1.537 175.372 176.870 0.065 0.000 1.115 230 L CA -1.537 53.346 54.840 0.072 0.000 0.820 230 L CB -0.415 41.693 42.059 0.081 0.000 1.135 230 L HN 0.209 nan 8.230 nan 0.000 0.445 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.123 63.100 0.038 0.000 0.800 231 P CB 0.000 31.716 31.700 0.028 0.000 0.726