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 1ur0_1_B DATA FIRST_RESID 11 DATA SEQUENCE GLYVEKVSGL RKDFIKGVDV SSIIALEESG VAFYNESGKK QDIFKTLKEA DATA SEQUENCE GVNYVRVRIW NDPYDANGNG YGGGNNDLEK AIQIGKRATA NGMKLLADFH DATA SEQUENCE YSDFWADPAK QKAPKAWANL NFEDKKTALY QYTKQSLKAM KAAGIDIGMV DATA SEQUENCE QVGNETNGGL AGETDWAKMS QLFNAGSQAV RETDSNILVA LHFTNPETSG DATA SEQUENCE RYAWIAETLH RHHVDYDVFA SSYYPFWHGT LKNLTSVLTS VADTYGKKVM DATA SEQUENCE VAETSYTYTA EDGDGHGNTA PKNGQTLNNP VTVQGQANAV RDVIQAVSDV DATA SEQUENCE GEAGIGVFYW EPAWIPVGPA HRLEKNKALW ETYGSGWATS YAAEYDPEDA DATA SEQUENCE GKWFGGSAVD NQALFDFKGR PLPSLHVFQY VDTGTPFK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 11 G C 0.000 174.776 174.900 -0.207 0.000 0.946 11 G CA 0.000 45.017 45.100 -0.138 0.000 0.502 12 L N 1.811 122.910 121.223 -0.207 0.000 2.305 12 L HA 0.767 5.106 4.340 -0.001 0.000 0.281 12 L C -0.820 175.843 176.870 -0.345 0.000 1.085 12 L CA -0.871 53.901 54.840 -0.113 0.000 0.813 12 L CB 0.259 42.347 42.059 0.048 0.000 1.157 12 L HN 0.118 nan 8.230 nan 0.000 0.436 13 Y N 3.491 123.765 120.300 -0.042 0.000 2.528 13 Y HA 0.763 5.312 4.550 -0.001 0.000 0.335 13 Y C -0.431 175.433 175.900 -0.060 0.000 1.093 13 Y CA -0.920 57.114 58.100 -0.110 0.000 1.134 13 Y CB 2.096 40.495 38.460 -0.102 0.000 1.253 13 Y HN 0.247 nan 8.280 nan 0.000 0.478 14 V N 1.328 121.269 119.914 0.043 0.000 2.697 14 V HA 0.133 4.253 4.120 -0.001 0.000 0.296 14 V C -0.764 175.332 176.094 0.004 0.000 1.140 14 V CA -1.282 61.045 62.300 0.045 0.000 0.921 14 V CB 1.683 33.572 31.823 0.110 0.000 1.036 14 V HN 0.790 nan 8.190 nan 0.000 0.438 15 E N 4.946 125.151 120.200 0.008 0.000 2.299 15 E HA 0.154 4.504 4.350 -0.001 0.000 0.272 15 E C 0.200 176.795 176.600 -0.008 0.000 1.043 15 E CA -0.485 55.913 56.400 -0.004 0.000 0.895 15 E CB 0.761 30.456 29.700 -0.008 0.000 1.011 15 E HN 0.612 nan 8.360 nan 0.000 0.432 16 K N 3.920 124.315 120.400 -0.008 0.000 2.511 16 K HA -0.021 4.299 4.320 -0.001 0.000 0.280 16 K C -0.774 175.813 176.600 -0.022 0.000 1.008 16 K CA -0.249 56.034 56.287 -0.006 0.000 1.050 16 K CB 0.518 33.019 32.500 0.003 0.000 0.889 16 K HN 0.346 nan 8.250 nan 0.000 0.484 17 V N 4.972 124.861 119.914 -0.041 0.000 2.446 17 V HA -0.026 4.093 4.120 -0.001 0.000 0.276 17 V C 0.378 176.433 176.094 -0.065 0.000 1.030 17 V CA -0.148 62.110 62.300 -0.071 0.000 1.033 17 V CB 0.659 32.404 31.823 -0.130 0.000 0.993 17 V HN 0.866 nan 8.190 nan 0.000 0.477 18 S N 3.865 119.534 115.700 -0.051 0.000 2.489 18 S HA 0.601 5.070 4.470 -0.001 0.000 0.277 18 S C 1.034 175.606 174.600 -0.047 0.000 1.230 18 S CA 0.162 58.339 58.200 -0.039 0.000 1.053 18 S CB 1.161 64.346 63.200 -0.025 0.000 0.955 18 S HN 1.895 nan 8.310 nan 0.000 0.488 19 G N 1.331 110.107 108.800 -0.040 0.000 2.176 19 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.232 19 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.232 19 G C -0.151 174.717 174.900 -0.053 0.000 0.986 19 G CA -0.062 45.017 45.100 -0.034 0.000 0.643 19 G HN 1.006 nan 8.290 nan 0.000 0.522 20 L N 2.977 124.143 121.223 -0.095 0.000 2.477 20 L HA 0.468 4.807 4.340 -0.001 0.000 0.272 20 L C 1.423 178.261 176.870 -0.054 0.000 1.157 20 L CA -0.497 54.247 54.840 -0.161 0.000 0.889 20 L CB 0.193 42.113 42.059 -0.232 0.000 1.158 20 L HN 0.447 nan 8.230 nan 0.000 0.473 21 R N 4.102 124.612 120.500 0.016 0.000 2.543 21 R HA 0.130 4.470 4.340 -0.001 0.000 0.277 21 R C 0.395 176.759 176.300 0.108 0.000 1.074 21 R CA -0.332 55.819 56.100 0.085 0.000 1.076 21 R CB 0.339 30.724 30.300 0.142 0.000 0.993 21 R HN 0.616 nan 8.270 nan 0.000 0.459 22 K N 0.860 121.311 120.400 0.084 0.000 2.280 22 K HA -0.120 4.199 4.320 -0.001 0.000 0.202 22 K C 0.440 177.105 176.600 0.108 0.000 1.047 22 K CA 1.625 57.962 56.287 0.082 0.000 0.942 22 K CB 0.018 32.553 32.500 0.057 0.000 0.739 22 K HN 0.723 nan 8.250 nan 0.000 0.457 23 D N -0.139 120.336 120.400 0.126 0.000 2.368 23 D HA -0.046 4.593 4.640 -0.001 0.000 0.218 23 D C 0.088 176.482 176.300 0.157 0.000 1.112 23 D CA -0.574 53.498 54.000 0.120 0.000 0.834 23 D CB -0.565 40.288 40.800 0.088 0.000 0.953 23 D HN -0.043 nan 8.370 nan 0.000 0.505 24 F N 1.848 121.817 119.950 0.031 0.000 2.629 24 F HA 0.102 4.628 4.527 -0.001 0.000 0.377 24 F C 0.682 176.485 175.800 0.005 0.000 1.101 24 F CA -0.310 57.702 58.000 0.021 0.000 1.301 24 F CB 0.395 39.411 39.000 0.026 0.000 1.062 24 F HN -0.139 nan 8.300 nan 0.000 0.583 25 I N 6.945 127.225 120.570 -0.482 0.000 2.517 25 I HA 0.029 4.198 4.170 -0.001 0.000 0.285 25 I C -0.266 175.614 176.117 -0.396 0.000 1.106 25 I CA 0.223 61.268 61.300 -0.424 0.000 1.402 25 I CB 0.270 37.873 38.000 -0.661 0.000 1.399 25 I HN 0.502 nan 8.210 nan 0.000 0.535 26 K N 5.767 126.051 120.400 -0.193 0.000 2.530 26 K HA 0.470 4.790 4.320 -0.001 0.000 0.230 26 K C -0.007 176.344 176.600 -0.415 0.000 1.002 26 K CA -0.317 55.881 56.287 -0.149 0.000 1.014 26 K CB 1.658 34.163 32.500 0.008 0.000 1.286 26 K HN 0.749 nan 8.250 nan 0.000 0.480 27 G N 0.674 109.122 108.800 -0.587 0.000 2.644 27 G HA2 0.713 4.672 3.960 -0.001 0.000 0.307 27 G HA3 0.713 4.672 3.960 -0.001 0.000 0.307 27 G C -0.830 174.018 174.900 -0.086 0.000 1.250 27 G CA -0.727 44.078 45.100 -0.490 0.000 0.996 27 G HN 0.299 nan 8.290 nan 0.000 0.489 28 V N -2.240 117.765 119.914 0.152 0.000 2.971 28 V HA 0.698 4.817 4.120 -0.001 0.000 0.309 28 V C -1.677 174.594 176.094 0.294 0.000 1.130 28 V CA -1.136 61.317 62.300 0.255 0.000 0.964 28 V CB 2.271 34.143 31.823 0.082 0.000 1.029 28 V HN 0.621 nan 8.190 nan 0.000 0.427 29 D N 2.902 123.469 120.400 0.279 0.000 2.441 29 D HA 0.442 5.082 4.640 -0.001 0.000 0.231 29 D C 0.144 176.429 176.300 -0.025 0.000 1.073 29 D CA -0.149 53.950 54.000 0.164 0.000 0.850 29 D CB 1.834 42.807 40.800 0.288 0.000 1.062 29 D HN 0.966 nan 8.370 nan 0.000 0.524 30 V N 1.776 121.634 119.914 -0.094 0.000 2.802 30 V HA 0.249 4.368 4.120 -0.001 0.000 0.350 30 V C 1.300 177.249 176.094 -0.241 0.000 1.233 30 V CA -0.485 61.676 62.300 -0.231 0.000 1.337 30 V CB 0.113 31.715 31.823 -0.368 0.000 1.497 30 V HN 0.287 nan 8.190 nan 0.000 0.616 31 S N 2.120 117.681 115.700 -0.232 0.000 2.400 31 S HA -0.181 4.288 4.470 -0.001 0.000 0.232 31 S C 2.085 176.482 174.600 -0.339 0.000 1.025 31 S CA 2.079 60.127 58.200 -0.254 0.000 0.993 31 S CB -0.215 62.826 63.200 -0.266 0.000 0.808 31 S HN 1.050 nan 8.310 nan 0.000 0.478 32 S N 1.058 116.434 115.700 -0.539 0.000 2.607 32 S HA 0.061 4.531 4.470 -0.001 0.000 0.224 32 S C 1.576 175.947 174.600 -0.382 0.000 0.969 32 S CA 0.115 57.920 58.200 -0.657 0.000 0.927 32 S CB -0.494 61.786 63.200 -1.535 0.000 0.772 32 S HN 0.330 nan 8.310 nan 0.000 0.533 33 I N 2.099 122.493 120.570 -0.293 0.000 2.194 33 I HA -0.164 4.006 4.170 -0.001 0.000 0.246 33 I C 1.818 177.887 176.117 -0.079 0.000 1.093 33 I CA 1.171 62.353 61.300 -0.197 0.000 1.355 33 I CB -0.392 37.467 38.000 -0.237 0.000 1.046 33 I HN 0.245 nan 8.210 nan 0.000 0.413 34 I N 0.885 121.419 120.570 -0.060 0.000 2.163 34 I HA -0.218 3.952 4.170 -0.001 0.000 0.240 34 I C 2.720 178.836 176.117 -0.001 0.000 1.081 34 I CA 1.632 62.922 61.300 -0.016 0.000 1.353 34 I CB -2.137 35.857 38.000 -0.009 0.000 1.054 34 I HN 0.292 nan 8.210 nan 0.000 0.407 35 A N 1.089 123.914 122.820 0.008 0.000 1.908 35 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 35 A C 2.444 180.065 177.584 0.062 0.000 1.181 35 A CA 1.525 53.609 52.037 0.078 0.000 0.627 35 A CB -0.965 18.105 19.000 0.117 0.000 0.818 35 A HN 0.412 nan 8.150 nan 0.000 0.445 36 L N -0.875 120.370 121.223 0.036 0.000 2.046 36 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 36 L C 2.635 179.525 176.870 0.033 0.000 1.077 36 L CA 1.794 56.681 54.840 0.078 0.000 0.747 36 L CB -0.587 41.540 42.059 0.113 0.000 0.896 36 L HN 0.498 nan 8.230 nan 0.000 0.432 37 E N -0.131 120.082 120.200 0.022 0.000 2.150 37 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 37 E C 1.925 178.465 176.600 -0.100 0.000 0.985 37 E CA 0.949 57.346 56.400 -0.004 0.000 0.814 37 E CB 0.011 29.721 29.700 0.017 0.000 0.752 37 E HN 0.554 nan 8.360 nan 0.000 0.466 38 E N 0.320 120.429 120.200 -0.152 0.000 2.347 38 E HA -0.038 4.311 4.350 -0.001 0.000 0.196 38 E C 1.627 177.773 176.600 -0.757 0.000 1.008 38 E CA 0.430 56.626 56.400 -0.341 0.000 0.852 38 E CB 0.168 29.735 29.700 -0.222 0.000 0.783 38 E HN 0.008 nan 8.360 nan 0.000 0.505 39 S N -0.521 114.893 115.700 -0.477 0.000 2.562 39 S HA 0.108 4.578 4.470 -0.001 0.000 0.221 39 S C 1.346 175.828 174.600 -0.197 0.000 0.975 39 S CA 0.553 58.524 58.200 -0.382 0.000 0.918 39 S CB 0.653 63.843 63.200 -0.017 0.000 0.772 39 S HN 0.516 nan 8.310 nan 0.000 0.531 40 G N 0.911 109.608 108.800 -0.171 0.000 2.159 40 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.227 40 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.227 40 G C 0.084 174.946 174.900 -0.063 0.000 0.986 40 G CA -0.092 44.950 45.100 -0.096 0.000 0.651 40 G HN 0.377 nan 8.290 nan 0.000 0.523 41 V N 0.791 120.671 119.914 -0.057 0.000 2.686 41 V HA 0.700 4.819 4.120 -0.001 0.000 0.295 41 V C 0.779 176.785 176.094 -0.146 0.000 1.055 41 V CA 0.483 62.725 62.300 -0.096 0.000 1.050 41 V CB 1.414 33.199 31.823 -0.063 0.000 0.984 41 V HN 1.333 nan 8.190 nan 0.000 0.482 42 A N 4.231 126.886 122.820 -0.275 0.000 2.454 42 A HA 0.935 5.254 4.320 -0.001 0.000 0.302 42 A C -1.320 175.921 177.584 -0.572 0.000 1.079 42 A CA -0.478 51.389 52.037 -0.282 0.000 0.731 42 A CB 1.317 20.182 19.000 -0.225 0.000 1.299 42 A HN 0.549 nan 8.150 nan 0.000 0.413 43 F N -0.218 119.535 119.950 -0.329 0.000 2.556 43 F HA 0.781 5.307 4.527 -0.001 0.000 0.327 43 F C -0.352 175.178 175.800 -0.449 0.000 1.059 43 F CA -0.255 57.592 58.000 -0.255 0.000 0.953 43 F CB 1.632 40.432 39.000 -0.334 0.000 1.227 43 F HN 0.560 nan 8.300 nan 0.000 0.478 44 Y N -0.293 120.134 120.300 0.212 0.000 2.773 44 Y HA 0.440 4.990 4.550 -0.001 0.000 0.323 44 Y C -0.108 175.914 175.900 0.204 0.000 1.183 44 Y CA -1.315 56.880 58.100 0.159 0.000 1.144 44 Y CB 0.951 39.471 38.460 0.099 0.000 1.340 44 Y HN 0.556 nan 8.280 nan 0.000 0.531 45 N N -0.743 118.142 118.700 0.309 0.000 2.653 45 N HA 0.177 4.916 4.740 -0.001 0.000 0.294 45 N C 0.255 175.846 175.510 0.135 0.000 1.305 45 N CA -0.508 52.661 53.050 0.198 0.000 0.827 45 N CB 0.977 39.545 38.487 0.136 0.000 1.415 45 N HN 0.596 nan 8.380 nan 0.000 0.546 46 E N 0.531 120.775 120.200 0.073 0.000 2.086 46 E HA -0.160 4.189 4.350 -0.001 0.000 0.205 46 E C 1.599 178.226 176.600 0.044 0.000 1.027 46 E CA 1.874 58.294 56.400 0.032 0.000 0.830 46 E CB -0.519 29.210 29.700 0.048 0.000 0.751 46 E HN 0.648 nan 8.360 nan 0.000 0.456 47 S N -0.926 114.812 115.700 0.062 0.000 2.442 47 S HA -0.011 4.458 4.470 -0.001 0.000 0.236 47 S C 1.500 176.138 174.600 0.063 0.000 1.007 47 S CA 1.006 59.240 58.200 0.057 0.000 0.965 47 S CB 0.056 63.292 63.200 0.060 0.000 0.773 47 S HN 0.566 nan 8.310 nan 0.000 0.504 48 G N 0.931 109.790 108.800 0.098 0.000 2.134 48 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.209 48 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.209 48 G C -0.235 174.793 174.900 0.213 0.000 0.993 48 G CA -0.328 44.831 45.100 0.099 0.000 0.669 48 G HN 0.430 nan 8.290 nan 0.000 0.519 49 K N 0.304 120.853 120.400 0.247 0.000 2.182 49 K HA 0.428 4.747 4.320 -0.001 0.000 0.262 49 K C 0.449 177.180 176.600 0.217 0.000 0.957 49 K CA -0.851 55.584 56.287 0.247 0.000 0.842 49 K CB 1.630 34.205 32.500 0.125 0.000 1.099 49 K HN 0.138 nan 8.250 nan 0.000 0.438 50 K N 2.764 123.218 120.400 0.090 0.000 2.504 50 K HA -0.151 4.168 4.320 -0.001 0.000 0.278 50 K C -0.563 175.961 176.600 -0.126 0.000 1.025 50 K CA 1.084 57.183 56.287 -0.314 0.000 1.093 50 K CB 0.326 32.678 32.500 -0.246 0.000 0.873 50 K HN 0.537 nan 8.250 nan 0.000 0.483 51 Q N 3.155 122.876 119.800 -0.132 0.000 2.426 51 Q HA 0.063 4.402 4.340 -0.001 0.000 0.278 51 Q C -1.661 174.328 176.000 -0.020 0.000 1.007 51 Q CA -0.902 54.882 55.803 -0.032 0.000 0.850 51 Q CB 1.356 30.109 28.738 0.025 0.000 1.427 51 Q HN 0.631 nan 8.270 nan 0.000 0.391 52 D N 2.890 123.291 120.400 0.002 0.000 2.531 52 D HA -0.071 4.568 4.640 -0.001 0.000 0.239 52 D C 0.950 177.241 176.300 -0.015 0.000 1.144 52 D CA 0.461 54.474 54.000 0.021 0.000 0.869 52 D CB 0.698 41.538 40.800 0.067 0.000 1.160 52 D HN 0.722 nan 8.370 nan 0.000 0.484 53 I N 3.680 124.159 120.570 -0.152 0.000 2.264 53 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 53 I C 1.531 177.469 176.117 -0.297 0.000 1.111 53 I CA 1.091 62.168 61.300 -0.372 0.000 1.382 53 I CB -0.021 37.405 38.000 -0.958 0.000 1.060 53 I HN 0.338 nan 8.210 nan 0.000 0.418 54 F N 1.096 120.954 119.950 -0.154 0.000 2.269 54 F HA -0.193 4.334 4.527 -0.000 0.000 0.301 54 F C 2.464 178.223 175.800 -0.068 0.000 1.082 54 F CA 1.492 59.426 58.000 -0.110 0.000 1.360 54 F CB -0.408 38.527 39.000 -0.108 0.000 1.041 54 F HN 0.032 nan 8.300 nan 0.000 0.512 55 K N -0.365 120.097 120.400 0.102 0.000 2.137 55 K HA -0.068 4.252 4.320 -0.001 0.000 0.202 55 K C 1.925 178.553 176.600 0.046 0.000 1.052 55 K CA 1.318 57.643 56.287 0.064 0.000 0.961 55 K CB -0.108 32.423 32.500 0.051 0.000 0.741 55 K HN 0.091 nan 8.250 nan 0.000 0.452 56 T N 2.135 116.718 114.554 0.049 0.000 2.777 56 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 56 T C 1.641 176.377 174.700 0.060 0.000 1.040 56 T CA 0.812 62.960 62.100 0.081 0.000 1.141 56 T CB -0.073 68.894 68.868 0.166 0.000 0.868 56 T HN 0.037 nan 8.240 nan 0.000 0.444 57 L N 1.378 122.616 121.223 0.026 0.000 2.012 57 L HA -0.053 4.287 4.340 -0.001 0.000 0.210 57 L C 2.422 179.273 176.870 -0.031 0.000 1.073 57 L CA 1.731 56.559 54.840 -0.019 0.000 0.748 57 L CB -1.110 40.890 42.059 -0.097 0.000 0.891 57 L HN 0.140 nan 8.230 nan 0.000 0.431 58 K N 0.585 120.981 120.400 -0.007 0.000 2.009 58 K HA -0.197 4.122 4.320 -0.001 0.000 0.210 58 K C 1.916 178.513 176.600 -0.005 0.000 1.049 58 K CA 1.758 58.040 56.287 -0.009 0.000 0.929 58 K CB -0.303 32.203 32.500 0.010 0.000 0.714 58 K HN 0.450 nan 8.250 nan 0.000 0.440 59 E N -0.538 119.669 120.200 0.013 0.000 2.265 59 E HA -0.121 4.228 4.350 -0.001 0.000 0.196 59 E C 1.518 178.129 176.600 0.019 0.000 0.996 59 E CA 0.858 57.269 56.400 0.018 0.000 0.832 59 E CB -0.132 29.587 29.700 0.032 0.000 0.756 59 E HN 0.437 nan 8.360 nan 0.000 0.491 60 A N 0.413 123.247 122.820 0.024 0.000 2.238 60 A HA 0.265 4.585 4.320 -0.001 0.000 0.208 60 A C 1.787 179.399 177.584 0.047 0.000 1.177 60 A CA 0.772 52.840 52.037 0.052 0.000 0.804 60 A CB -0.211 18.832 19.000 0.072 0.000 0.823 60 A HN 0.340 nan 8.150 nan 0.000 0.482 61 G N -1.727 107.073 108.800 -0.000 0.000 2.176 61 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.232 61 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.232 61 G C 0.216 175.070 174.900 -0.076 0.000 0.986 61 G CA 0.015 45.112 45.100 -0.004 0.000 0.643 61 G HN 0.740 nan 8.290 nan 0.000 0.522 62 V N 1.512 121.315 119.914 -0.186 0.000 2.740 62 V HA 0.378 4.497 4.120 -0.001 0.000 0.303 62 V C 1.093 177.093 176.094 -0.156 0.000 1.054 62 V CA 0.980 63.082 62.300 -0.331 0.000 1.106 62 V CB 1.335 32.932 31.823 -0.376 0.000 0.957 62 V HN 0.685 nan 8.190 nan 0.000 0.486 63 N N 1.442 120.065 118.700 -0.128 0.000 2.143 63 N HA 0.179 4.918 4.740 -0.001 0.000 0.229 63 N C -0.828 174.656 175.510 -0.043 0.000 1.294 63 N CA -0.263 52.750 53.050 -0.062 0.000 0.883 63 N CB 0.363 38.838 38.487 -0.020 0.000 1.148 63 N HN 0.540 nan 8.380 nan 0.000 0.511 64 Y N -0.370 119.848 120.300 -0.136 0.000 2.519 64 Y HA 0.594 5.144 4.550 -0.000 0.000 0.336 64 Y C -1.375 174.561 175.900 0.061 0.000 1.089 64 Y CA -1.021 57.054 58.100 -0.043 0.000 1.025 64 Y CB 2.259 40.624 38.460 -0.158 0.000 1.318 64 Y HN -0.188 nan 8.280 nan 0.000 0.452 65 V N 4.987 125.133 119.914 0.387 0.000 2.588 65 V HA 0.563 4.683 4.120 -0.001 0.000 0.304 65 V C -0.624 175.684 176.094 0.357 0.000 1.042 65 V CA -0.955 61.541 62.300 0.327 0.000 0.877 65 V CB 1.941 33.907 31.823 0.239 0.000 0.996 65 V HN 0.677 nan 8.190 nan 0.000 0.425 66 R N 2.638 123.312 120.500 0.290 0.000 2.532 66 R HA 0.829 5.168 4.340 -0.001 0.000 0.295 66 R C -1.628 174.685 176.300 0.021 0.000 0.968 66 R CA -0.417 55.724 56.100 0.069 0.000 0.916 66 R CB 1.950 32.187 30.300 -0.106 0.000 1.124 66 R HN 0.518 nan 8.270 nan 0.000 0.463 67 V N 5.614 125.484 119.914 -0.073 0.000 2.569 67 V HA 0.415 4.535 4.120 -0.001 0.000 0.301 67 V C -0.809 175.142 176.094 -0.238 0.000 1.044 67 V CA -0.888 61.331 62.300 -0.135 0.000 0.874 67 V CB 1.699 33.435 31.823 -0.145 0.000 1.002 67 V HN 0.890 nan 8.190 nan 0.000 0.424 68 R N 6.410 126.735 120.500 -0.292 0.000 2.582 68 R HA 0.699 5.038 4.340 -0.001 0.000 0.271 68 R C -0.963 174.922 176.300 -0.692 0.000 1.078 68 R CA -0.464 55.351 56.100 -0.475 0.000 1.127 68 R CB 0.941 30.838 30.300 -0.671 0.000 1.038 68 R HN 0.623 nan 8.270 nan 0.000 0.500 69 I N 1.653 121.804 120.570 -0.698 0.000 2.500 69 I HA 0.304 4.474 4.170 -0.001 0.000 0.286 69 I C -0.785 175.130 176.117 -0.337 0.000 1.063 69 I CA -0.746 60.246 61.300 -0.514 0.000 1.062 69 I CB 1.448 39.182 38.000 -0.442 0.000 1.223 69 I HN 0.453 nan 8.210 nan 0.000 0.435 70 W N 4.318 125.528 121.300 -0.150 0.000 2.496 70 W HA 0.340 4.999 4.660 -0.001 0.000 0.327 70 W C 0.908 177.395 176.519 -0.053 0.000 1.086 70 W CA -0.613 56.658 57.345 -0.123 0.000 1.222 70 W CB 0.749 30.096 29.460 -0.190 0.000 1.304 70 W HN 0.526 nan 8.180 nan 0.000 0.547 71 N N 1.339 120.090 118.700 0.085 0.000 2.025 71 N HA -0.210 4.530 4.740 -0.001 0.000 0.194 71 N C 0.030 175.503 175.510 -0.062 0.000 1.044 71 N CA 1.622 54.564 53.050 -0.181 0.000 0.851 71 N CB -0.027 38.085 38.487 -0.625 0.000 1.036 71 N HN 0.295 nan 8.380 nan 0.000 0.422 72 D N -1.204 119.140 120.400 -0.094 0.000 2.586 72 D HA 0.171 4.811 4.640 -0.001 0.000 0.254 72 D C -2.690 173.475 176.300 -0.226 0.000 1.248 72 D CA -1.687 52.281 54.000 -0.053 0.000 0.843 72 D CB 0.949 41.691 40.800 -0.097 0.000 1.332 72 D HN 0.040 nan 8.370 nan 0.000 0.523 73 P HA 0.111 nan 4.420 nan 0.000 0.237 73 P C -1.096 175.075 177.300 -1.882 0.000 1.723 73 P CA 0.084 62.639 63.100 -0.907 0.000 0.882 73 P CB -0.663 30.752 31.700 -0.475 0.000 1.810 74 Y N -0.499 118.924 120.300 -1.463 0.000 2.597 74 Y HA 0.308 4.857 4.550 -0.001 0.000 0.340 74 Y C 0.584 175.957 175.900 -0.878 0.000 1.097 74 Y CA -1.130 56.263 58.100 -1.178 0.000 1.037 74 Y CB 0.916 39.055 38.460 -0.535 0.000 1.305 74 Y HN -0.092 nan 8.280 nan 0.000 0.463 75 D N 0.180 120.425 120.400 -0.259 0.000 2.478 75 D HA 0.410 5.050 4.640 -0.001 0.000 0.269 75 D C 1.161 177.425 176.300 -0.059 0.000 1.232 75 D CA -0.104 53.893 54.000 -0.006 0.000 1.059 75 D CB 0.586 41.416 40.800 0.051 0.000 1.104 75 D HN 0.638 nan 8.370 nan 0.000 0.566 76 A N 0.088 122.889 122.820 -0.032 0.000 1.958 76 A HA -0.272 4.048 4.320 -0.001 0.000 0.221 76 A C 1.764 179.296 177.584 -0.088 0.000 1.178 76 A CA 1.633 53.640 52.037 -0.051 0.000 0.642 76 A CB -0.856 18.124 19.000 -0.033 0.000 0.816 76 A HN 0.617 nan 8.150 nan 0.000 0.453 77 N N -1.187 117.444 118.700 -0.116 0.000 2.457 77 N HA 0.081 4.820 4.740 -0.001 0.000 0.180 77 N C 1.138 176.550 175.510 -0.163 0.000 1.050 77 N CA 1.183 54.147 53.050 -0.142 0.000 0.906 77 N CB 0.145 38.525 38.487 -0.178 0.000 0.968 77 N HN 0.745 nan 8.380 nan 0.000 0.445 78 G N 0.920 109.619 108.800 -0.167 0.000 2.135 78 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.183 78 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.183 78 G C -0.527 174.315 174.900 -0.097 0.000 1.004 78 G CA -0.607 44.375 45.100 -0.197 0.000 0.677 78 G HN 0.192 nan 8.290 nan 0.000 0.512 79 N N 1.423 120.044 118.700 -0.132 0.000 2.406 79 N HA 0.469 5.209 4.740 -0.001 0.000 0.251 79 N C 0.993 176.508 175.510 0.008 0.000 1.069 79 N CA 0.613 53.571 53.050 -0.153 0.000 0.947 79 N CB 1.323 39.395 38.487 -0.692 0.000 1.111 79 N HN 0.523 nan 8.380 nan 0.000 0.497 80 G N 1.109 109.976 108.800 0.113 0.000 2.474 80 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.233 80 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.233 80 G C 0.282 175.065 174.900 -0.195 0.000 1.278 80 G CA -0.010 44.944 45.100 -0.245 0.000 0.861 80 G HN 0.534 nan 8.290 nan 0.000 0.567 81 Y N 1.292 121.269 120.300 -0.539 0.000 2.546 81 Y HA 0.264 4.813 4.550 -0.001 0.000 0.287 81 Y C 1.968 177.560 175.900 -0.514 0.000 1.158 81 Y CA 0.143 57.782 58.100 -0.768 0.000 1.307 81 Y CB -0.530 36.937 38.460 -1.655 0.000 1.036 81 Y HN 1.076 nan 8.280 nan 0.000 0.532 82 G N -0.721 108.056 108.800 -0.039 0.000 2.512 82 G HA2 0.103 4.063 3.960 -0.001 0.000 0.210 82 G HA3 0.103 4.063 3.960 -0.001 0.000 0.210 82 G C 0.734 175.931 174.900 0.495 0.000 1.295 82 G CA -0.182 45.041 45.100 0.205 0.000 0.934 82 G HN 0.941 nan 8.290 nan 0.000 0.554 83 G N -1.060 108.152 108.800 0.686 0.000 2.233 83 G HA2 0.338 4.297 3.960 -0.001 0.000 0.270 83 G HA3 0.338 4.297 3.960 -0.001 0.000 0.270 83 G C 1.903 177.165 174.900 0.603 0.000 1.011 83 G CA 1.216 46.921 45.100 1.009 0.000 0.762 83 G HN 3.073 nan 8.290 nan 0.000 0.511 84 G N -0.626 108.392 108.800 0.365 0.000 2.194 84 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.236 84 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.236 84 G C 0.510 175.488 174.900 0.130 0.000 0.987 84 G CA 0.336 45.496 45.100 0.100 0.000 0.635 84 G HN 1.797 nan 8.290 nan 0.000 0.520 85 N N 0.100 118.955 118.700 0.257 0.000 2.705 85 N HA -0.176 4.564 4.740 -0.001 0.000 0.255 85 N C -0.234 175.327 175.510 0.085 0.000 1.008 85 N CA 1.526 54.624 53.050 0.079 0.000 0.742 85 N CB -1.664 36.793 38.487 -0.049 0.000 0.906 85 N HN 0.847 nan 8.380 nan 0.000 0.541 86 N N 1.641 120.398 118.700 0.095 0.000 2.399 86 N HA 0.152 4.891 4.740 -0.001 0.000 0.259 86 N C -0.089 175.368 175.510 -0.089 0.000 1.160 86 N CA -0.235 52.704 53.050 -0.184 0.000 0.946 86 N CB 0.669 38.782 38.487 -0.624 0.000 1.156 86 N HN 0.333 nan 8.380 nan 0.000 0.489 87 D N 0.642 121.043 120.400 0.002 0.000 2.654 87 D HA 0.139 4.778 4.640 -0.001 0.000 0.255 87 D C 0.858 177.174 176.300 0.027 0.000 1.101 87 D CA -0.803 53.246 54.000 0.082 0.000 1.116 87 D CB 0.213 41.139 40.800 0.212 0.000 1.348 87 D HN 0.108 nan 8.370 nan 0.000 0.609 88 L N 0.259 121.535 121.223 0.089 0.000 2.013 88 L HA -0.156 4.184 4.340 -0.001 0.000 0.212 88 L C 2.007 178.876 176.870 -0.002 0.000 1.073 88 L CA 2.691 57.556 54.840 0.042 0.000 0.753 88 L CB -1.319 40.801 42.059 0.103 0.000 0.890 88 L HN 0.701 nan 8.230 nan 0.000 0.432 89 E N -0.481 119.730 120.200 0.019 0.000 2.077 89 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 89 E C 2.024 178.610 176.600 -0.024 0.000 0.989 89 E CA 1.813 58.210 56.400 -0.004 0.000 0.800 89 E CB -0.615 29.088 29.700 0.005 0.000 0.746 89 E HN 0.515 nan 8.360 nan 0.000 0.452 90 K N 0.392 120.781 120.400 -0.019 0.000 2.097 90 K HA 0.048 4.367 4.320 -0.001 0.000 0.205 90 K C 2.309 178.861 176.600 -0.080 0.000 1.050 90 K CA 0.977 57.239 56.287 -0.041 0.000 0.938 90 K CB -0.230 32.249 32.500 -0.036 0.000 0.718 90 K HN 0.264 nan 8.250 nan 0.000 0.442 91 A N 1.611 124.370 122.820 -0.101 0.000 1.940 91 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 91 A C 2.068 179.581 177.584 -0.118 0.000 1.176 91 A CA 1.329 53.284 52.037 -0.137 0.000 0.631 91 A CB -0.556 18.337 19.000 -0.179 0.000 0.814 91 A HN 0.180 nan 8.150 nan 0.000 0.446 92 I N -1.088 119.426 120.570 -0.094 0.000 2.353 92 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 92 I C 2.762 178.811 176.117 -0.113 0.000 1.119 92 I CA 1.170 62.414 61.300 -0.093 0.000 1.417 92 I CB -0.413 37.547 38.000 -0.067 0.000 1.078 92 I HN 0.441 nan 8.210 nan 0.000 0.421 93 Q N 0.686 120.423 119.800 -0.105 0.000 2.084 93 Q HA -0.165 4.175 4.340 -0.001 0.000 0.202 93 Q C 2.387 178.264 176.000 -0.205 0.000 0.978 93 Q CA 1.486 57.212 55.803 -0.128 0.000 0.844 93 Q CB 0.023 28.709 28.738 -0.088 0.000 0.898 93 Q HN 0.533 nan 8.270 nan 0.000 0.426 94 I N -0.099 120.365 120.570 -0.176 0.000 2.252 94 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 94 I C 2.306 178.232 176.117 -0.318 0.000 1.102 94 I CA 1.062 62.225 61.300 -0.228 0.000 1.385 94 I CB -0.645 37.335 38.000 -0.034 0.000 1.064 94 I HN 0.281 nan 8.210 nan 0.000 0.414 95 G N 1.029 109.708 108.800 -0.200 0.000 2.459 95 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 95 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 95 G C 1.714 176.483 174.900 -0.219 0.000 1.183 95 G CA 0.633 45.628 45.100 -0.175 0.000 0.776 95 G HN 0.285 nan 8.290 nan 0.000 0.552 96 K N 0.076 120.349 120.400 -0.212 0.000 2.059 96 K HA -0.137 4.183 4.320 -0.001 0.000 0.212 96 K C 2.767 179.203 176.600 -0.273 0.000 1.050 96 K CA 1.435 57.601 56.287 -0.201 0.000 0.927 96 K CB -0.179 32.220 32.500 -0.168 0.000 0.714 96 K HN 0.203 nan 8.250 nan 0.000 0.447 97 R N 0.020 120.255 120.500 -0.442 0.000 2.090 97 R HA -0.044 4.295 4.340 -0.001 0.000 0.228 97 R C 2.400 178.346 176.300 -0.590 0.000 1.110 97 R CA 1.021 56.749 56.100 -0.621 0.000 0.973 97 R CB -0.268 29.376 30.300 -1.092 0.000 0.869 97 R HN 0.188 nan 8.270 nan 0.000 0.440 98 A N 0.564 123.048 122.820 -0.560 0.000 1.858 98 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 98 A C 2.178 179.677 177.584 -0.142 0.000 1.190 98 A CA 1.946 53.861 52.037 -0.205 0.000 0.617 98 A CB -0.961 17.986 19.000 -0.088 0.000 0.827 98 A HN 0.239 nan 8.150 nan 0.000 0.443 99 T N 0.413 114.871 114.554 -0.160 0.000 2.759 99 T HA -0.060 4.290 4.350 -0.001 0.000 0.269 99 T C 2.092 176.727 174.700 -0.110 0.000 1.042 99 T CA 1.575 63.600 62.100 -0.125 0.000 1.140 99 T CB -0.445 68.353 68.868 -0.117 0.000 0.864 99 T HN 0.603 nan 8.240 nan 0.000 0.455 100 A N 1.669 124.411 122.820 -0.130 0.000 2.125 100 A HA -0.041 4.279 4.320 -0.001 0.000 0.219 100 A C 1.771 179.313 177.584 -0.071 0.000 1.156 100 A CA 1.007 52.983 52.037 -0.102 0.000 0.671 100 A CB -0.186 18.740 19.000 -0.123 0.000 0.794 100 A HN 0.401 nan 8.150 nan 0.000 0.459 101 N N -0.508 118.154 118.700 -0.064 0.000 2.389 101 N HA 0.217 4.956 4.740 -0.001 0.000 0.260 101 N C 0.638 176.131 175.510 -0.028 0.000 1.191 101 N CA 0.667 53.704 53.050 -0.021 0.000 0.885 101 N CB 0.509 39.017 38.487 0.034 0.000 1.162 101 N HN 0.478 nan 8.380 nan 0.000 0.512 102 G N 1.748 110.518 108.800 -0.050 0.000 2.366 102 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.299 102 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.299 102 G C -0.089 174.763 174.900 -0.079 0.000 1.020 102 G CA 0.387 45.451 45.100 -0.060 0.000 1.026 102 G HN 0.285 nan 8.290 nan 0.000 0.512 103 M N -0.199 119.341 119.600 -0.099 0.000 2.327 103 M HA 0.375 4.854 4.480 -0.001 0.000 0.298 103 M C 0.288 176.446 176.300 -0.236 0.000 1.065 103 M CA -0.994 54.220 55.300 -0.143 0.000 0.916 103 M CB 2.045 34.610 32.600 -0.058 0.000 1.630 103 M HN -0.068 nan 8.290 nan 0.000 0.442 104 K N 1.602 121.714 120.400 -0.479 0.000 2.230 104 K HA 0.463 4.783 4.320 -0.001 0.000 0.253 104 K C -0.845 175.484 176.600 -0.453 0.000 1.008 104 K CA -0.439 55.472 56.287 -0.626 0.000 0.910 104 K CB 0.924 32.688 32.500 -1.226 0.000 0.994 104 K HN 0.504 nan 8.250 nan 0.000 0.495 105 L N 1.197 122.306 121.223 -0.190 0.000 2.342 105 L HA 0.450 4.789 4.340 -0.001 0.000 0.271 105 L C -1.125 175.882 176.870 0.227 0.000 1.008 105 L CA -0.513 54.354 54.840 0.045 0.000 0.818 105 L CB 1.451 43.499 42.059 -0.018 0.000 1.296 105 L HN 0.493 nan 8.230 nan 0.000 0.427 106 L N 4.588 125.948 121.223 0.229 0.000 2.345 106 L HA 0.719 5.059 4.340 -0.001 0.000 0.274 106 L C -0.587 176.241 176.870 -0.070 0.000 0.999 106 L CA -0.607 54.293 54.840 0.100 0.000 0.849 106 L CB 1.335 43.340 42.059 -0.090 0.000 1.220 106 L HN 0.851 nan 8.230 nan 0.000 0.422 107 A N 3.391 126.146 122.820 -0.109 0.000 2.302 107 A HA 0.256 4.576 4.320 -0.001 0.000 0.295 107 A C -0.473 176.898 177.584 -0.355 0.000 1.235 107 A CA -0.398 51.457 52.037 -0.302 0.000 0.876 107 A CB 0.228 19.018 19.000 -0.351 0.000 1.133 107 A HN 0.697 nan 8.150 nan 0.000 0.533 108 D N 3.061 123.230 120.400 -0.385 0.000 2.443 108 D HA 0.377 5.016 4.640 -0.001 0.000 0.221 108 D C -1.217 174.906 176.300 -0.295 0.000 1.097 108 D CA -0.247 53.611 54.000 -0.238 0.000 0.865 108 D CB -0.056 40.678 40.800 -0.111 0.000 1.034 108 D HN 0.247 nan 8.370 nan 0.000 0.511 109 F N 2.884 122.744 119.950 -0.150 0.000 2.413 109 F HA 0.205 4.731 4.527 -0.001 0.000 0.359 109 F C 1.906 177.536 175.800 -0.283 0.000 1.122 109 F CA -0.365 57.419 58.000 -0.360 0.000 1.160 109 F CB 0.924 39.407 39.000 -0.862 0.000 1.146 109 F HN 0.483 nan 8.300 nan 0.000 0.514 110 H N 2.999 122.029 119.070 -0.066 0.000 2.535 110 H HA -0.071 4.484 4.556 -0.001 0.000 0.273 110 H C 0.066 175.547 175.328 0.255 0.000 0.983 110 H CA 0.314 56.440 56.048 0.129 0.000 1.238 110 H CB 0.124 30.056 29.762 0.283 0.000 1.412 110 H HN 0.584 nan 8.280 nan 0.000 0.562 111 Y N 0.882 121.443 120.300 0.435 0.000 3.168 111 Y HA -0.251 4.298 4.550 -0.001 0.000 0.207 111 Y C 0.355 176.343 175.900 0.147 0.000 1.280 111 Y CA 0.740 59.002 58.100 0.270 0.000 1.235 111 Y CB -1.926 36.740 38.460 0.343 0.000 1.370 111 Y HN 0.083 nan 8.280 nan 0.000 0.537 112 S N -1.469 114.386 115.700 0.259 0.000 2.611 112 S HA 0.501 4.970 4.470 -0.001 0.000 0.268 112 S C 0.246 174.915 174.600 0.115 0.000 1.156 112 S CA -0.533 57.803 58.200 0.226 0.000 0.817 112 S CB 1.313 64.737 63.200 0.373 0.000 1.122 112 S HN 0.080 nan 8.310 nan 0.000 0.466 113 D N 0.294 120.641 120.400 -0.088 0.000 2.348 113 D HA 0.318 4.957 4.640 -0.001 0.000 0.211 113 D C -0.166 175.774 176.300 -0.601 0.000 0.998 113 D CA 0.855 54.613 54.000 -0.404 0.000 0.873 113 D CB 0.152 40.476 40.800 -0.792 0.000 0.925 113 D HN 0.257 nan 8.370 nan 0.000 0.524 114 F N -1.097 118.343 119.950 -0.850 0.000 2.869 114 F HA 0.310 4.836 4.527 -0.001 0.000 0.325 114 F C -1.223 174.259 175.800 -0.530 0.000 1.184 114 F CA -2.151 55.023 58.000 -1.377 0.000 0.951 114 F CB 0.161 38.695 39.000 -0.776 0.000 1.421 114 F HN -0.215 nan 8.300 nan 0.000 0.501 115 W N 2.348 123.284 121.300 -0.607 0.000 2.601 115 W HA 0.291 4.951 4.660 -0.001 0.000 0.333 115 W C -0.049 176.679 176.519 0.349 0.000 1.080 115 W CA 0.629 58.066 57.345 0.153 0.000 1.212 115 W CB -0.506 28.915 29.460 -0.065 0.000 1.127 115 W HN 0.549 nan 8.180 nan 0.000 0.558 116 A N 4.101 127.382 122.820 0.769 0.000 2.291 116 A HA 0.635 4.955 4.320 -0.001 0.000 0.311 116 A C -0.589 177.102 177.584 0.178 0.000 1.224 116 A CA -0.577 51.683 52.037 0.371 0.000 0.821 116 A CB 0.604 19.757 19.000 0.255 0.000 1.172 116 A HN 0.587 nan 8.150 nan 0.000 0.494 117 D N 1.897 122.373 120.400 0.126 0.000 3.009 117 D HA 0.480 5.119 4.640 -0.001 0.000 0.318 117 D C -2.582 173.727 176.300 0.015 0.000 1.273 117 D CA -1.084 52.935 54.000 0.033 0.000 1.001 117 D CB -0.127 40.688 40.800 0.025 0.000 1.411 117 D HN 0.055 nan 8.370 nan 0.000 0.577 118 P HA 0.063 nan 4.420 nan 0.000 0.219 118 P C 0.735 178.047 177.300 0.020 0.000 1.146 118 P CA 2.413 65.524 63.100 0.019 0.000 0.808 118 P CB 0.090 31.795 31.700 0.009 0.000 0.779 119 A N -2.032 120.794 122.820 0.009 0.000 2.288 119 A HA 0.160 4.479 4.320 -0.001 0.000 0.216 119 A C 0.654 178.262 177.584 0.041 0.000 1.199 119 A CA 0.368 52.414 52.037 0.015 0.000 0.891 119 A CB 0.017 19.013 19.000 -0.007 0.000 0.923 119 A HN 0.073 nan 8.150 nan 0.000 0.500 120 K N 0.930 121.372 120.400 0.070 0.000 2.545 120 K HA 0.450 4.770 4.320 -0.001 0.000 0.252 120 K C -1.252 175.427 176.600 0.131 0.000 0.948 120 K CA -0.357 55.997 56.287 0.111 0.000 0.827 120 K CB 1.413 34.016 32.500 0.172 0.000 1.128 120 K HN 0.011 nan 8.250 nan 0.000 0.429 121 Q N 2.383 122.247 119.800 0.107 0.000 2.706 121 Q HA 0.118 4.458 4.340 -0.001 0.000 0.335 121 Q C -1.037 175.031 176.000 0.113 0.000 0.796 121 Q CA -0.306 55.568 55.803 0.118 0.000 1.046 121 Q CB 1.271 30.044 28.738 0.059 0.000 1.448 121 Q HN 0.439 nan 8.270 nan 0.000 0.385 122 K N 0.661 121.139 120.400 0.130 0.000 2.326 122 K HA 0.473 4.792 4.320 -0.001 0.000 0.275 122 K C 0.022 176.713 176.600 0.150 0.000 1.018 122 K CA 0.015 56.339 56.287 0.062 0.000 0.962 122 K CB 0.787 33.219 32.500 -0.113 0.000 0.953 122 K HN 0.316 nan 8.250 nan 0.000 0.475 123 A N 5.415 128.303 122.820 0.114 0.000 2.425 123 A HA 0.283 4.603 4.320 -0.001 0.000 0.242 123 A C -2.275 175.403 177.584 0.156 0.000 1.077 123 A CA -1.193 50.950 52.037 0.176 0.000 0.781 123 A CB -0.175 18.947 19.000 0.203 0.000 1.020 123 A HN 0.587 nan 8.150 nan 0.000 0.494 124 P HA 0.088 nan 4.420 nan 0.000 0.269 124 P C 0.392 177.670 177.300 -0.036 0.000 1.215 124 P CA -0.094 62.883 63.100 -0.205 0.000 0.780 124 P CB 0.515 31.645 31.700 -0.951 0.000 0.898 125 K N 2.014 122.471 120.400 0.094 0.000 2.113 125 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 125 K C 1.836 178.469 176.600 0.055 0.000 1.047 125 K CA 1.938 58.300 56.287 0.126 0.000 0.928 125 K CB -0.573 32.016 32.500 0.147 0.000 0.716 125 K HN 0.458 nan 8.250 nan 0.000 0.446 126 A N 0.352 123.150 122.820 -0.037 0.000 2.070 126 A HA -0.133 4.187 4.320 -0.001 0.000 0.220 126 A C 1.050 178.817 177.584 0.306 0.000 1.159 126 A CA 0.925 53.002 52.037 0.066 0.000 0.656 126 A CB -0.423 18.584 19.000 0.012 0.000 0.800 126 A HN 0.397 nan 8.150 nan 0.000 0.453 127 W N -1.293 120.024 121.300 0.029 0.000 3.177 127 W HA 0.494 5.153 4.660 -0.001 0.000 0.309 127 W C 2.132 178.666 176.519 0.025 0.000 1.224 127 W CA -0.814 56.540 57.345 0.015 0.000 1.718 127 W CB -1.179 28.285 29.460 0.007 0.000 1.078 127 W HN 0.379 nan 8.180 nan 0.000 0.618 128 A N 2.404 125.358 122.820 0.223 0.000 1.923 128 A HA -0.276 4.044 4.320 -0.001 0.000 0.222 128 A C 1.194 178.844 177.584 0.110 0.000 1.258 128 A CA 2.344 54.461 52.037 0.134 0.000 0.670 128 A CB -1.287 17.767 19.000 0.090 0.000 0.834 128 A HN 0.498 nan 8.150 nan 0.000 0.470 129 N N -1.027 117.736 118.700 0.104 0.000 2.844 129 N HA 0.527 5.267 4.740 -0.001 0.000 0.268 129 N C -1.233 174.318 175.510 0.068 0.000 1.574 129 N CA -0.259 52.836 53.050 0.074 0.000 0.838 129 N CB 0.686 39.204 38.487 0.052 0.000 1.177 129 N HN 0.357 nan 8.380 nan 0.000 0.495 130 L N 1.332 122.598 121.223 0.071 0.000 2.354 130 L HA 0.396 4.736 4.340 -0.001 0.000 0.269 130 L C 0.177 177.059 176.870 0.021 0.000 1.005 130 L CA -1.208 53.649 54.840 0.029 0.000 0.819 130 L CB 1.874 43.929 42.059 -0.006 0.000 1.311 130 L HN 0.431 nan 8.230 nan 0.000 0.423 131 N N 0.844 119.548 118.700 0.006 0.000 2.453 131 N HA -0.067 4.672 4.740 -0.001 0.000 0.253 131 N C 0.807 176.329 175.510 0.021 0.000 1.252 131 N CA -0.295 52.775 53.050 0.033 0.000 0.917 131 N CB 1.159 39.661 38.487 0.025 0.000 1.117 131 N HN 0.583 nan 8.380 nan 0.000 0.442 132 F N 1.121 121.038 119.950 -0.055 0.000 2.087 132 F HA -0.247 4.280 4.527 -0.001 0.000 0.299 132 F C 2.112 177.848 175.800 -0.105 0.000 1.100 132 F CA 1.864 59.816 58.000 -0.080 0.000 1.226 132 F CB -0.107 38.852 39.000 -0.068 0.000 0.983 132 F HN 0.506 nan 8.300 nan 0.000 0.479 133 E N 0.428 120.548 120.200 -0.135 0.000 2.070 133 E HA -0.238 4.112 4.350 -0.001 0.000 0.197 133 E C 1.912 178.337 176.600 -0.292 0.000 1.004 133 E CA 1.901 58.169 56.400 -0.220 0.000 0.805 133 E CB -0.699 28.964 29.700 -0.062 0.000 0.744 133 E HN 0.533 nan 8.360 nan 0.000 0.451 134 D N 0.089 120.355 120.400 -0.223 0.000 2.183 134 D HA -0.095 4.544 4.640 -0.001 0.000 0.203 134 D C 1.868 177.949 176.300 -0.365 0.000 0.969 134 D CA 0.925 54.789 54.000 -0.226 0.000 0.842 134 D CB -0.067 40.650 40.800 -0.138 0.000 0.957 134 D HN 0.100 nan 8.370 nan 0.000 0.484 135 K N 1.045 121.182 120.400 -0.439 0.000 2.025 135 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 135 K C 1.986 178.111 176.600 -0.792 0.000 1.049 135 K CA 1.003 56.903 56.287 -0.646 0.000 0.933 135 K CB 0.071 32.311 32.500 -0.433 0.000 0.714 135 K HN -0.089 nan 8.250 nan 0.000 0.438 136 K N 0.274 120.214 120.400 -0.767 0.000 2.032 136 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 136 K C 2.072 178.408 176.600 -0.439 0.000 1.048 136 K CA 2.030 57.910 56.287 -0.678 0.000 0.927 136 K CB -0.385 31.653 32.500 -0.771 0.000 0.712 136 K HN 0.255 nan 8.250 nan 0.000 0.441 137 T N -0.603 113.734 114.554 -0.363 0.000 2.995 137 T HA 0.029 4.379 4.350 -0.001 0.000 0.269 137 T C 1.730 176.334 174.700 -0.160 0.000 1.091 137 T CA 1.145 63.135 62.100 -0.184 0.000 1.128 137 T CB -0.092 68.686 68.868 -0.151 0.000 0.891 137 T HN 0.336 nan 8.240 nan 0.000 0.492 138 A N 1.297 123.877 122.820 -0.400 0.000 1.873 138 A HA 0.163 4.483 4.320 -0.001 0.000 0.215 138 A C 2.322 179.669 177.584 -0.394 0.000 1.186 138 A CA 1.416 53.179 52.037 -0.457 0.000 0.616 138 A CB -1.023 17.399 19.000 -0.963 0.000 0.823 138 A HN 0.583 nan 8.150 nan 0.000 0.442 139 L N -1.478 119.302 121.223 -0.738 0.000 2.042 139 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 139 L C 2.533 179.372 176.870 -0.053 0.000 1.076 139 L CA 2.449 57.067 54.840 -0.370 0.000 0.749 139 L CB -0.428 41.293 42.059 -0.564 0.000 0.893 139 L HN 0.610 nan 8.230 nan 0.000 0.432 140 Y N 0.055 120.238 120.300 -0.195 0.000 2.200 140 Y HA -0.310 4.240 4.550 -0.001 0.000 0.290 140 Y C 2.615 178.490 175.900 -0.042 0.000 1.137 140 Y CA 1.950 59.985 58.100 -0.109 0.000 1.163 140 Y CB -0.303 38.084 38.460 -0.121 0.000 0.988 140 Y HN 0.289 nan 8.280 nan 0.000 0.518 141 Q N -0.288 119.421 119.800 -0.152 0.000 2.050 141 Q HA -0.234 4.105 4.340 -0.001 0.000 0.202 141 Q C 2.122 178.069 176.000 -0.088 0.000 0.980 141 Q CA 2.235 57.932 55.803 -0.177 0.000 0.840 141 Q CB -1.043 27.713 28.738 0.030 0.000 0.898 141 Q HN 0.713 nan 8.270 nan 0.000 0.424 142 Y N 0.411 120.688 120.300 -0.037 0.000 2.097 142 Y HA -0.230 4.320 4.550 -0.001 0.000 0.282 142 Y C 2.109 177.960 175.900 -0.083 0.000 1.152 142 Y CA 2.311 60.447 58.100 0.060 0.000 1.136 142 Y CB -0.758 37.889 38.460 0.312 0.000 0.975 142 Y HN 0.157 nan 8.280 nan 0.000 0.498 143 T N 0.419 114.787 114.554 -0.311 0.000 2.684 143 T HA -0.238 4.111 4.350 -0.001 0.000 0.267 143 T C 1.803 176.258 174.700 -0.408 0.000 1.036 143 T CA 1.920 63.654 62.100 -0.610 0.000 1.148 143 T CB -0.353 68.280 68.868 -0.392 0.000 0.863 143 T HN 0.114 nan 8.240 nan 0.000 0.436 144 K N 1.113 121.272 120.400 -0.401 0.000 2.009 144 K HA -0.123 4.196 4.320 -0.001 0.000 0.210 144 K C 2.471 178.948 176.600 -0.204 0.000 1.049 144 K CA 1.444 57.524 56.287 -0.344 0.000 0.929 144 K CB -0.382 31.783 32.500 -0.558 0.000 0.714 144 K HN 0.152 nan 8.250 nan 0.000 0.440 145 Q N 0.079 119.769 119.800 -0.183 0.000 2.079 145 Q HA -0.042 4.297 4.340 -0.001 0.000 0.200 145 Q C 2.354 178.295 176.000 -0.098 0.000 0.974 145 Q CA 1.669 57.412 55.803 -0.099 0.000 0.840 145 Q CB -0.435 28.281 28.738 -0.037 0.000 0.898 145 Q HN 0.302 nan 8.270 nan 0.000 0.430 146 S N 0.993 116.585 115.700 -0.180 0.000 2.359 146 S HA -0.117 4.352 4.470 -0.001 0.000 0.224 146 S C 1.899 176.496 174.600 -0.006 0.000 1.035 146 S CA 0.813 58.946 58.200 -0.112 0.000 1.018 146 S CB -0.149 62.946 63.200 -0.175 0.000 0.876 146 S HN 0.169 nan 8.310 nan 0.000 0.448 147 L N 1.684 122.908 121.223 0.002 0.000 2.046 147 L HA 0.013 4.352 4.340 -0.001 0.000 0.208 147 L C 2.292 179.158 176.870 -0.006 0.000 1.077 147 L CA 1.672 56.530 54.840 0.029 0.000 0.747 147 L CB -1.109 40.966 42.059 0.027 0.000 0.896 147 L HN 0.245 nan 8.230 nan 0.000 0.432 148 K N -0.573 119.811 120.400 -0.028 0.000 2.063 148 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 148 K C 2.073 178.661 176.600 -0.020 0.000 1.048 148 K CA 1.422 57.695 56.287 -0.024 0.000 0.928 148 K CB -0.059 32.422 32.500 -0.031 0.000 0.713 148 K HN 0.267 nan 8.250 nan 0.000 0.442 149 A N 0.855 123.662 122.820 -0.022 0.000 1.877 149 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 149 A C 2.143 179.712 177.584 -0.025 0.000 1.186 149 A CA 1.847 53.872 52.037 -0.021 0.000 0.620 149 A CB -0.505 18.485 19.000 -0.017 0.000 0.822 149 A HN 0.343 nan 8.150 nan 0.000 0.443 150 M N -0.771 118.813 119.600 -0.026 0.000 2.086 150 M HA -0.164 4.315 4.480 -0.001 0.000 0.261 150 M C 2.168 178.449 176.300 -0.033 0.000 1.067 150 M CA 1.457 56.736 55.300 -0.035 0.000 1.116 150 M CB -0.336 32.244 32.600 -0.034 0.000 1.348 150 M HN 0.201 nan 8.290 nan 0.000 0.407 151 K N 0.496 120.882 120.400 -0.022 0.000 2.032 151 K HA -0.125 4.195 4.320 -0.001 0.000 0.209 151 K C 2.083 178.668 176.600 -0.024 0.000 1.048 151 K CA 1.790 58.065 56.287 -0.020 0.000 0.927 151 K CB -0.749 31.744 32.500 -0.012 0.000 0.712 151 K HN 0.361 nan 8.250 nan 0.000 0.441 152 A N 1.343 124.149 122.820 -0.023 0.000 1.940 152 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 152 A C 2.220 179.786 177.584 -0.030 0.000 1.176 152 A CA 2.077 54.100 52.037 -0.023 0.000 0.631 152 A CB -0.533 18.455 19.000 -0.020 0.000 0.814 152 A HN 0.334 nan 8.150 nan 0.000 0.446 153 A N -1.637 121.161 122.820 -0.036 0.000 2.239 153 A HA 0.385 4.705 4.320 -0.001 0.000 0.209 153 A C 1.824 179.378 177.584 -0.051 0.000 1.171 153 A CA 1.217 53.227 52.037 -0.046 0.000 0.768 153 A CB -1.221 17.746 19.000 -0.055 0.000 0.790 153 A HN 1.955 nan 8.150 nan 0.000 0.478 154 G N -0.764 108.009 108.800 -0.044 0.000 2.155 154 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.257 154 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.257 154 G C 0.152 175.018 174.900 -0.056 0.000 0.983 154 G CA 0.321 45.393 45.100 -0.046 0.000 0.676 154 G HN 0.532 nan 8.290 nan 0.000 0.528 155 I N 0.952 121.486 120.570 -0.061 0.000 2.618 155 I HA 0.139 4.308 4.170 -0.001 0.000 0.284 155 I C 0.473 176.553 176.117 -0.062 0.000 1.146 155 I CA -0.163 61.093 61.300 -0.072 0.000 1.425 155 I CB 0.718 38.673 38.000 -0.076 0.000 1.383 155 I HN 0.062 nan 8.210 nan 0.000 0.562 156 D N 8.140 128.495 120.400 -0.075 0.000 2.453 156 D HA 0.252 4.891 4.640 -0.001 0.000 0.223 156 D C -0.217 176.039 176.300 -0.074 0.000 1.183 156 D CA -0.250 53.706 54.000 -0.073 0.000 0.933 156 D CB 0.110 40.853 40.800 -0.094 0.000 1.038 156 D HN 0.242 nan 8.370 nan 0.000 0.513 157 I N 2.831 123.380 120.570 -0.036 0.000 2.379 157 I HA 0.272 4.441 4.170 -0.001 0.000 0.290 157 I C 1.637 177.771 176.117 0.028 0.000 1.063 157 I CA -0.334 60.965 61.300 -0.002 0.000 1.351 157 I CB 1.695 39.708 38.000 0.021 0.000 1.410 157 I HN 0.469 nan 8.210 nan 0.000 0.505 158 G N 6.302 115.143 108.800 0.069 0.000 2.709 158 G HA2 0.247 4.207 3.960 -0.001 0.000 0.208 158 G HA3 0.247 4.207 3.960 -0.001 0.000 0.208 158 G C 0.270 175.323 174.900 0.254 0.000 1.129 158 G CA 0.055 45.254 45.100 0.164 0.000 0.793 158 G HN 0.505 nan 8.290 nan 0.000 0.524 159 M N 0.230 119.985 119.600 0.259 0.000 2.578 159 M HA 0.585 5.065 4.480 -0.001 0.000 0.276 159 M C -2.187 174.180 176.300 0.112 0.000 1.245 159 M CA -0.566 54.838 55.300 0.174 0.000 0.871 159 M CB 2.724 35.412 32.600 0.148 0.000 1.722 159 M HN -0.178 nan 8.290 nan 0.000 0.473 160 V N 2.309 122.282 119.914 0.098 0.000 2.709 160 V HA 0.412 4.532 4.120 -0.001 0.000 0.308 160 V C -1.052 175.106 176.094 0.108 0.000 1.062 160 V CA -0.619 61.752 62.300 0.118 0.000 0.901 160 V CB 2.031 33.980 31.823 0.210 0.000 1.003 160 V HN 0.837 nan 8.190 nan 0.000 0.425 161 Q N 2.469 122.319 119.800 0.084 0.000 2.340 161 Q HA 0.513 4.853 4.340 -0.001 0.000 0.259 161 Q C -1.097 175.033 176.000 0.217 0.000 0.964 161 Q CA -0.431 55.411 55.803 0.066 0.000 0.900 161 Q CB 1.859 30.570 28.738 -0.045 0.000 1.228 161 Q HN 0.647 nan 8.270 nan 0.000 0.449 162 V N 4.245 124.310 119.914 0.253 0.000 2.222 162 V HA 0.533 4.652 4.120 -0.001 0.000 0.253 162 V C 0.438 176.829 176.094 0.495 0.000 1.210 162 V CA 0.440 63.032 62.300 0.487 0.000 1.079 162 V CB -0.240 31.843 31.823 0.432 0.000 1.265 162 V HN 0.961 nan 8.190 nan 0.000 0.494 163 G N 3.839 112.910 108.800 0.452 0.000 2.570 163 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.686 163 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.686 163 G C -0.983 173.949 174.900 0.054 0.000 1.257 163 G CA -0.553 44.749 45.100 0.336 0.000 0.846 163 G HN 0.795 nan 8.290 nan 0.000 0.627 164 N N 0.306 118.953 118.700 -0.088 0.000 2.461 164 N HA 0.501 5.241 4.740 -0.001 0.000 0.284 164 N C 0.258 175.557 175.510 -0.352 0.000 1.049 164 N CA -0.066 52.839 53.050 -0.242 0.000 0.889 164 N CB 0.971 39.096 38.487 -0.604 0.000 1.365 164 N HN 0.818 nan 8.380 nan 0.000 0.499 165 E N 1.065 120.855 120.200 -0.684 0.000 2.228 165 E HA -0.197 4.153 4.350 -0.001 0.000 0.213 165 E C -0.682 175.777 176.600 -0.235 0.000 1.282 165 E CA 0.947 56.993 56.400 -0.589 0.000 0.707 165 E CB -1.633 27.815 29.700 -0.419 0.000 1.150 165 E HN 0.723 nan 8.360 nan 0.000 0.362 166 T N -2.115 112.296 114.554 -0.238 0.000 4.099 166 T HA 0.188 4.537 4.350 -0.001 0.000 0.223 166 T C 0.789 175.653 174.700 0.274 0.000 0.968 166 T CA -0.435 61.667 62.100 0.003 0.000 0.966 166 T CB 0.101 69.028 68.868 0.098 0.000 1.328 166 T HN 0.058 nan 8.240 nan 0.000 0.783 167 N N 1.883 120.757 118.700 0.290 0.000 2.244 167 N HA 0.089 4.829 4.740 -0.001 0.000 0.183 167 N C 1.664 177.435 175.510 0.434 0.000 1.016 167 N CA 1.261 54.594 53.050 0.472 0.000 0.866 167 N CB -0.068 38.605 38.487 0.310 0.000 0.980 167 N HN 0.746 nan 8.380 nan 0.000 0.430 168 G N -2.151 106.763 108.800 0.190 0.000 4.385 168 G HA2 0.530 4.490 3.960 -0.001 0.000 0.283 168 G HA3 0.530 4.490 3.960 -0.001 0.000 0.283 168 G C 0.055 174.900 174.900 -0.092 0.000 1.020 168 G CA 0.216 45.376 45.100 0.099 0.000 0.790 168 G HN 0.471 nan 8.290 nan 0.000 0.420 169 G N -0.548 108.157 108.800 -0.159 0.000 2.368 169 G HA2 0.583 4.542 3.960 -0.001 0.000 0.293 169 G HA3 0.583 4.542 3.960 -0.001 0.000 0.293 169 G C -2.588 172.214 174.900 -0.163 0.000 1.467 169 G CA -0.634 44.351 45.100 -0.192 0.000 0.804 169 G HN 0.968 nan 8.290 nan 0.000 0.535 170 L N -0.334 120.799 121.223 -0.150 0.000 2.676 170 L HA 0.692 5.032 4.340 -0.001 0.000 0.262 170 L C 0.553 177.425 176.870 0.003 0.000 0.932 170 L CA 1.028 55.817 54.840 -0.085 0.000 0.932 170 L CB 1.313 43.202 42.059 -0.282 0.000 1.355 170 L HN 2.787 nan 8.230 nan 0.000 0.421 171 A N 3.691 126.593 122.820 0.137 0.000 2.745 171 A HA 0.240 4.559 4.320 -0.001 0.000 0.296 171 A C 1.746 179.434 177.584 0.174 0.000 1.500 171 A CA 1.756 53.930 52.037 0.229 0.000 0.766 171 A CB -2.190 17.010 19.000 0.334 0.000 1.030 171 A HN 2.756 nan 8.150 nan 0.000 0.489 172 G N -2.367 106.496 108.800 0.105 0.000 2.179 172 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.260 172 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.260 172 G C -0.074 174.847 174.900 0.036 0.000 0.977 172 G CA 1.109 46.252 45.100 0.072 0.000 0.641 172 G HN 1.286 nan 8.290 nan 0.000 0.533 173 E N -0.120 120.084 120.200 0.007 0.000 2.204 173 E HA 0.693 5.042 4.350 -0.001 0.000 0.276 173 E C 1.222 177.744 176.600 -0.130 0.000 0.974 173 E CA 0.235 56.605 56.400 -0.050 0.000 0.815 173 E CB 1.353 31.029 29.700 -0.039 0.000 1.119 173 E HN 0.356 nan 8.360 nan 0.000 0.393 174 T N -1.388 113.082 114.554 -0.140 0.000 3.016 174 T HA 0.147 4.496 4.350 -0.001 0.000 0.271 174 T C 0.177 174.765 174.700 -0.186 0.000 0.968 174 T CA -0.431 61.571 62.100 -0.164 0.000 0.891 174 T CB 0.050 68.874 68.868 -0.073 0.000 1.149 174 T HN 0.287 nan 8.240 nan 0.000 0.524 175 D N 0.225 120.525 120.400 -0.167 0.000 2.317 175 D HA 0.217 4.856 4.640 -0.001 0.000 0.252 175 D C 0.273 176.475 176.300 -0.162 0.000 1.174 175 D CA -0.667 53.273 54.000 -0.100 0.000 0.866 175 D CB 0.548 41.276 40.800 -0.120 0.000 1.127 175 D HN 0.252 nan 8.370 nan 0.000 0.467 176 W N 3.241 124.503 121.300 -0.064 0.000 2.364 176 W HA -0.109 4.550 4.660 -0.001 0.000 0.281 176 W C 2.303 178.595 176.519 -0.378 0.000 1.219 176 W CA 1.014 58.281 57.345 -0.130 0.000 1.220 176 W CB -0.238 29.206 29.460 -0.027 0.000 1.127 176 W HN 0.649 nan 8.180 nan 0.000 0.556 177 A N 0.379 123.081 122.820 -0.197 0.000 1.902 177 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 177 A C 1.950 179.393 177.584 -0.235 0.000 1.181 177 A CA 1.717 53.558 52.037 -0.327 0.000 0.623 177 A CB -0.529 18.418 19.000 -0.088 0.000 0.818 177 A HN 0.288 nan 8.150 nan 0.000 0.443 178 K N -0.890 119.335 120.400 -0.291 0.000 2.103 178 K HA 0.027 4.346 4.320 -0.001 0.000 0.204 178 K C 2.083 178.592 176.600 -0.151 0.000 1.052 178 K CA 1.319 57.373 56.287 -0.387 0.000 0.945 178 K CB -0.269 31.765 32.500 -0.776 0.000 0.722 178 K HN 0.489 nan 8.250 nan 0.000 0.443 179 M N 0.656 120.081 119.600 -0.292 0.000 2.086 179 M HA -0.165 4.314 4.480 -0.001 0.000 0.261 179 M C 2.258 178.269 176.300 -0.482 0.000 1.067 179 M CA 1.511 56.505 55.300 -0.510 0.000 1.116 179 M CB -0.341 31.826 32.600 -0.722 0.000 1.348 179 M HN 0.023 nan 8.290 nan 0.000 0.407 180 S N 0.251 115.874 115.700 -0.127 0.000 2.370 180 S HA -0.201 4.269 4.470 -0.001 0.000 0.226 180 S C 1.838 176.485 174.600 0.078 0.000 1.033 180 S CA 1.296 59.574 58.200 0.130 0.000 1.011 180 S CB -0.393 62.838 63.200 0.051 0.000 0.852 180 S HN 0.506 nan 8.310 nan 0.000 0.457 181 Q N 0.319 120.141 119.800 0.035 0.000 2.170 181 Q HA -0.006 4.334 4.340 -0.001 0.000 0.203 181 Q C 2.143 178.160 176.000 0.028 0.000 0.976 181 Q CA 0.936 56.792 55.803 0.088 0.000 0.858 181 Q CB -0.297 28.570 28.738 0.215 0.000 0.907 181 Q HN 0.503 nan 8.270 nan 0.000 0.433 182 L N -0.806 120.386 121.223 -0.052 0.000 2.072 182 L HA -0.136 4.203 4.340 -0.001 0.000 0.205 182 L C 2.056 178.854 176.870 -0.121 0.000 1.079 182 L CA 0.718 55.445 54.840 -0.188 0.000 0.752 182 L CB -0.373 41.508 42.059 -0.296 0.000 0.906 182 L HN 0.174 nan 8.230 nan 0.000 0.436 183 F N 0.676 120.608 119.950 -0.030 0.000 2.095 183 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 183 F C 2.541 178.359 175.800 0.031 0.000 1.104 183 F CA 1.157 59.159 58.000 0.002 0.000 1.232 183 F CB -0.939 38.072 39.000 0.018 0.000 0.987 183 F HN 0.147 nan 8.300 nan 0.000 0.475 184 N N 0.145 118.984 118.700 0.232 0.000 2.166 184 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 184 N C 2.037 177.618 175.510 0.117 0.000 1.019 184 N CA 1.275 54.425 53.050 0.166 0.000 0.856 184 N CB -0.595 37.974 38.487 0.137 0.000 0.993 184 N HN 0.261 nan 8.380 nan 0.000 0.426 185 A N 0.704 123.558 122.820 0.056 0.000 1.883 185 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 185 A C 2.391 180.058 177.584 0.138 0.000 1.186 185 A CA 2.056 54.120 52.037 0.045 0.000 0.624 185 A CB -1.276 17.685 19.000 -0.065 0.000 0.822 185 A HN 0.356 nan 8.150 nan 0.000 0.444 186 G N -0.943 107.898 108.800 0.068 0.000 2.446 186 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 186 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 186 G C 1.961 176.962 174.900 0.167 0.000 1.168 186 G CA 1.633 46.796 45.100 0.105 0.000 0.771 186 G HN 0.596 nan 8.290 nan 0.000 0.551 187 S N -0.059 115.755 115.700 0.189 0.000 2.359 187 S HA -0.249 4.221 4.470 -0.001 0.000 0.224 187 S C 2.377 177.078 174.600 0.169 0.000 1.035 187 S CA 2.149 60.459 58.200 0.184 0.000 1.018 187 S CB -0.445 62.871 63.200 0.193 0.000 0.876 187 S HN 0.569 nan 8.310 nan 0.000 0.448 188 Q N 0.312 120.220 119.800 0.180 0.000 2.077 188 Q HA -0.153 4.186 4.340 -0.001 0.000 0.206 188 Q C 2.213 178.357 176.000 0.240 0.000 0.989 188 Q CA 1.793 57.710 55.803 0.190 0.000 0.853 188 Q CB -0.605 28.228 28.738 0.158 0.000 0.907 188 Q HN 0.688 nan 8.270 nan 0.000 0.418 189 A N -0.141 122.844 122.820 0.276 0.000 1.940 189 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 189 A C 2.190 179.806 177.584 0.054 0.000 1.176 189 A CA 1.734 53.819 52.037 0.080 0.000 0.631 189 A CB -0.743 18.148 19.000 -0.182 0.000 0.814 189 A HN 0.332 nan 8.150 nan 0.000 0.446 190 V N -0.479 119.488 119.914 0.089 0.000 2.270 190 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 190 V C 2.620 178.767 176.094 0.089 0.000 1.043 190 V CA 2.271 64.627 62.300 0.093 0.000 1.014 190 V CB -0.834 31.064 31.823 0.125 0.000 0.645 190 V HN 0.460 nan 8.190 nan 0.000 0.447 191 R N 0.401 120.963 120.500 0.103 0.000 2.103 191 R HA -0.165 4.174 4.340 -0.001 0.000 0.242 191 R C 2.229 178.577 176.300 0.080 0.000 1.142 191 R CA 1.680 57.834 56.100 0.091 0.000 0.960 191 R CB -0.519 29.838 30.300 0.096 0.000 0.858 191 R HN 0.629 nan 8.270 nan 0.000 0.439 192 E N -1.273 118.983 120.200 0.094 0.000 2.204 192 E HA -0.103 4.247 4.350 -0.001 0.000 0.194 192 E C 1.499 178.132 176.600 0.056 0.000 0.989 192 E CA 1.403 57.853 56.400 0.083 0.000 0.824 192 E CB 0.138 29.911 29.700 0.122 0.000 0.756 192 E HN 0.339 nan 8.360 nan 0.000 0.477 193 T N -0.049 114.534 114.554 0.047 0.000 2.809 193 T HA -0.067 4.282 4.350 -0.001 0.000 0.260 193 T C 0.474 175.195 174.700 0.034 0.000 1.039 193 T CA 0.988 63.106 62.100 0.031 0.000 1.141 193 T CB 0.162 69.044 68.868 0.025 0.000 0.869 193 T HN 0.041 nan 8.240 nan 0.000 0.437 194 D N -0.812 119.614 120.400 0.044 0.000 2.871 194 D HA 0.275 4.914 4.640 -0.001 0.000 0.209 194 D C 0.285 176.615 176.300 0.050 0.000 1.292 194 D CA -0.270 53.755 54.000 0.041 0.000 0.869 194 D CB 1.552 42.375 40.800 0.038 0.000 1.663 194 D HN -0.138 nan 8.370 nan 0.000 0.557 195 S N 2.188 117.915 115.700 0.045 0.000 2.399 195 S HA -0.097 4.373 4.470 -0.001 0.000 0.231 195 S C 1.436 176.066 174.600 0.050 0.000 1.022 195 S CA 0.656 58.884 58.200 0.048 0.000 0.983 195 S CB -0.031 63.194 63.200 0.040 0.000 0.803 195 S HN 0.525 nan 8.310 nan 0.000 0.480 196 N N 1.081 119.809 118.700 0.046 0.000 2.457 196 N HA 0.098 4.837 4.740 -0.001 0.000 0.180 196 N C 0.333 175.882 175.510 0.064 0.000 1.050 196 N CA 0.345 53.425 53.050 0.050 0.000 0.906 196 N CB -0.135 38.377 38.487 0.041 0.000 0.968 196 N HN 0.422 nan 8.380 nan 0.000 0.445 197 I N 2.138 122.749 120.570 0.069 0.000 2.598 197 I HA -0.021 4.148 4.170 -0.001 0.000 0.284 197 I C 0.408 176.581 176.117 0.093 0.000 1.140 197 I CA -0.103 61.249 61.300 0.086 0.000 1.420 197 I CB 0.449 38.501 38.000 0.086 0.000 1.387 197 I HN -0.159 nan 8.210 nan 0.000 0.553 198 L N 7.140 128.425 121.223 0.104 0.000 2.349 198 L HA 0.269 4.608 4.340 -0.001 0.000 0.275 198 L C -0.198 176.736 176.870 0.105 0.000 1.115 198 L CA -0.475 54.423 54.840 0.096 0.000 0.820 198 L CB 1.126 43.239 42.059 0.090 0.000 1.135 198 L HN 0.311 nan 8.230 nan 0.000 0.445 199 V N 3.107 123.090 119.914 0.114 0.000 2.370 199 V HA 0.612 4.731 4.120 -0.001 0.000 0.279 199 V C 0.303 176.493 176.094 0.160 0.000 1.029 199 V CA -0.404 61.982 62.300 0.144 0.000 0.870 199 V CB 1.223 33.147 31.823 0.169 0.000 0.984 199 V HN 0.861 nan 8.190 nan 0.000 0.451 200 A N 6.196 129.087 122.820 0.119 0.000 2.355 200 A HA 0.916 5.235 4.320 -0.001 0.000 0.324 200 A C -0.958 176.617 177.584 -0.015 0.000 1.117 200 A CA -0.630 51.458 52.037 0.085 0.000 0.785 200 A CB 1.191 20.194 19.000 0.004 0.000 1.254 200 A HN 0.765 nan 8.150 nan 0.000 0.453 201 L N 2.078 123.224 121.223 -0.129 0.000 2.329 201 L HA 0.446 4.785 4.340 -0.001 0.000 0.279 201 L C -0.184 176.358 176.870 -0.546 0.000 1.014 201 L CA -0.443 54.125 54.840 -0.453 0.000 0.814 201 L CB 1.841 43.447 42.059 -0.756 0.000 1.257 201 L HN 0.917 nan 8.230 nan 0.000 0.424 202 H N 3.056 121.611 119.070 -0.857 0.000 2.505 202 H HA 0.545 5.101 4.556 -0.001 0.000 0.338 202 H C -1.506 173.137 175.328 -1.141 0.000 1.057 202 H CA -0.600 54.993 56.048 -0.759 0.000 1.202 202 H CB 1.289 30.811 29.762 -0.399 0.000 1.466 202 H HN 0.358 nan 8.280 nan 0.000 0.499 203 F N 1.496 121.326 119.950 -0.200 0.000 2.654 203 F HA 0.474 5.000 4.527 -0.001 0.000 0.334 203 F C 0.521 176.307 175.800 -0.023 0.000 1.078 203 F CA -0.609 57.261 58.000 -0.217 0.000 0.986 203 F CB 2.269 41.052 39.000 -0.361 0.000 1.362 203 F HN 0.417 nan 8.300 nan 0.000 0.498 204 T N -0.935 113.812 114.554 0.321 0.000 2.754 204 T HA 0.405 4.755 4.350 -0.001 0.000 0.296 204 T C -1.506 173.343 174.700 0.248 0.000 1.205 204 T CA -0.763 61.482 62.100 0.243 0.000 1.009 204 T CB 0.953 69.857 68.868 0.059 0.000 1.368 204 T HN 0.649 nan 8.240 nan 0.000 0.509 205 N N 1.303 119.921 118.700 -0.137 0.000 2.753 205 N HA -0.099 4.640 4.740 -0.001 0.000 0.252 205 N C -2.320 173.098 175.510 -0.153 0.000 1.071 205 N CA 0.680 53.667 53.050 -0.106 0.000 0.690 205 N CB -0.208 38.320 38.487 0.069 0.000 0.906 205 N HN 0.439 nan 8.380 nan 0.000 0.552 206 P HA -0.123 nan 4.420 nan 0.000 0.230 206 P C 0.436 177.562 177.300 -0.290 0.000 1.158 206 P CA 1.162 63.846 63.100 -0.694 0.000 0.769 206 P CB 0.285 31.753 31.700 -0.385 0.000 0.807 207 E N -0.221 119.943 120.200 -0.060 0.000 2.152 207 E HA -0.032 4.317 4.350 -0.001 0.000 0.192 207 E C 0.690 177.280 176.600 -0.017 0.000 0.983 207 E CA 0.542 56.951 56.400 0.015 0.000 0.818 207 E CB -1.906 27.858 29.700 0.107 0.000 0.758 207 E HN 0.075 nan 8.360 nan 0.000 0.467 208 T N 1.884 116.421 114.554 -0.028 0.000 2.738 208 T HA -0.012 4.338 4.350 -0.001 0.000 0.277 208 T C 0.208 174.891 174.700 -0.029 0.000 0.981 208 T CA 0.161 62.251 62.100 -0.016 0.000 1.211 208 T CB 0.208 69.075 68.868 -0.002 0.000 0.932 208 T HN 0.123 nan 8.240 nan 0.000 0.522 209 S N 3.152 118.845 115.700 -0.012 0.000 2.596 209 S HA 0.310 4.780 4.470 -0.001 0.000 0.298 209 S C 1.709 176.313 174.600 0.007 0.000 1.255 209 S CA 0.702 58.900 58.200 -0.005 0.000 1.083 209 S CB -0.636 62.564 63.200 0.001 0.000 0.837 209 S HN 1.165 nan 8.310 nan 0.000 0.499 210 G N 5.049 113.865 108.800 0.026 0.000 2.267 210 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.257 210 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.257 210 G C 1.007 175.985 174.900 0.131 0.000 0.998 210 G CA 0.846 45.989 45.100 0.071 0.000 0.620 210 G HN 0.787 nan 8.290 nan 0.000 0.529 211 R N -0.485 120.078 120.500 0.104 0.000 2.132 211 R HA -0.202 4.138 4.340 -0.001 0.000 0.233 211 R C 2.227 178.754 176.300 0.378 0.000 1.125 211 R CA 2.537 58.756 56.100 0.198 0.000 0.914 211 R CB -0.587 29.813 30.300 0.167 0.000 0.845 211 R HN 0.418 nan 8.270 nan 0.000 0.431 212 Y N 0.282 120.654 120.300 0.120 0.000 2.165 212 Y HA -0.153 4.396 4.550 -0.001 0.000 0.286 212 Y C 2.507 178.401 175.900 -0.011 0.000 1.155 212 Y CA 0.808 58.967 58.100 0.099 0.000 1.164 212 Y CB -1.124 37.375 38.460 0.066 0.000 0.978 212 Y HN 0.364 nan 8.280 nan 0.000 0.513 213 A N -0.972 121.964 122.820 0.193 0.000 1.902 213 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 213 A C 2.208 179.853 177.584 0.100 0.000 1.181 213 A CA 1.532 53.641 52.037 0.120 0.000 0.623 213 A CB -1.460 17.610 19.000 0.118 0.000 0.818 213 A HN 0.656 nan 8.150 nan 0.000 0.443 214 W N 0.550 121.827 121.300 -0.039 0.000 2.388 214 W HA -0.111 4.548 4.660 -0.001 0.000 0.294 214 W C 1.749 178.129 176.519 -0.231 0.000 1.212 214 W CA 1.774 59.053 57.345 -0.109 0.000 1.271 214 W CB -0.116 29.276 29.460 -0.112 0.000 1.126 214 W HN 0.288 nan 8.180 nan 0.000 0.535 215 I N 0.589 121.133 120.570 -0.044 0.000 2.202 215 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 215 I C 2.613 178.447 176.117 -0.472 0.000 1.091 215 I CA 1.381 62.430 61.300 -0.418 0.000 1.368 215 I CB -1.121 36.648 38.000 -0.385 0.000 1.058 215 I HN 0.071 nan 8.210 nan 0.000 0.410 216 A N 0.560 123.190 122.820 -0.316 0.000 1.933 216 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 216 A C 2.195 179.322 177.584 -0.761 0.000 1.175 216 A CA 2.110 53.847 52.037 -0.500 0.000 0.628 216 A CB -0.520 18.117 19.000 -0.605 0.000 0.814 216 A HN 0.436 nan 8.150 nan 0.000 0.444 217 E N -0.155 119.745 120.200 -0.499 0.000 2.072 217 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 217 E C 1.972 178.383 176.600 -0.316 0.000 0.985 217 E CA 2.104 58.342 56.400 -0.269 0.000 0.801 217 E CB -0.734 28.862 29.700 -0.173 0.000 0.750 217 E HN 0.470 nan 8.360 nan 0.000 0.452 218 T N 1.109 115.301 114.554 -0.604 0.000 2.708 218 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 218 T C 1.851 176.474 174.700 -0.129 0.000 1.037 218 T CA 1.455 63.231 62.100 -0.540 0.000 1.146 218 T CB -0.324 67.833 68.868 -1.185 0.000 0.865 218 T HN 0.130 nan 8.240 nan 0.000 0.435 219 L N -0.006 121.109 121.223 -0.179 0.000 2.079 219 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 219 L C 2.526 179.435 176.870 0.064 0.000 1.081 219 L CA 1.683 56.519 54.840 -0.006 0.000 0.752 219 L CB -0.567 41.431 42.059 -0.103 0.000 0.896 219 L HN 0.376 nan 8.230 nan 0.000 0.433 220 H N 0.289 119.304 119.070 -0.092 0.000 2.299 220 H HA -0.098 4.457 4.556 -0.001 0.000 0.302 220 H C 2.455 177.797 175.328 0.023 0.000 1.078 220 H CA 1.622 57.681 56.048 0.018 0.000 1.323 220 H CB 0.123 29.930 29.762 0.075 0.000 1.381 220 H HN 0.025 nan 8.280 nan 0.000 0.498 221 R N -0.872 119.638 120.500 0.016 0.000 2.139 221 R HA -0.162 4.177 4.340 -0.001 0.000 0.243 221 R C 1.116 177.227 176.300 -0.314 0.000 1.145 221 R CA 1.846 57.856 56.100 -0.151 0.000 0.976 221 R CB -0.237 29.921 30.300 -0.237 0.000 0.866 221 R HN 0.589 nan 8.270 nan 0.000 0.449 222 H N -0.820 118.206 119.070 -0.073 0.000 2.517 222 H HA 0.063 4.619 4.556 -0.001 0.000 0.282 222 H C -0.632 174.330 175.328 -0.610 0.000 1.023 222 H CA 0.259 56.184 56.048 -0.205 0.000 1.169 222 H CB -0.309 29.379 29.762 -0.123 0.000 1.454 222 H HN 0.394 nan 8.280 nan 0.000 0.556 223 H N -1.891 117.193 119.070 0.024 0.000 2.506 223 H HA -0.150 4.405 4.556 -0.001 0.000 0.323 223 H C -1.045 174.351 175.328 0.114 0.000 1.076 223 H CA 0.075 56.128 56.048 0.007 0.000 1.108 223 H CB -2.627 27.120 29.762 -0.026 0.000 1.569 223 H HN 0.092 nan 8.280 nan 0.000 0.399 224 V N 1.151 121.128 119.914 0.104 0.000 2.488 224 V HA 0.055 4.174 4.120 -0.001 0.000 0.277 224 V C 0.945 177.222 176.094 0.304 0.000 1.046 224 V CA 0.210 62.620 62.300 0.184 0.000 0.986 224 V CB 1.291 33.210 31.823 0.159 0.000 0.989 224 V HN 0.701 nan 8.190 nan 0.000 0.475 225 D N 5.536 126.096 120.400 0.268 0.000 2.422 225 D HA 0.342 4.981 4.640 -0.001 0.000 0.227 225 D C -0.747 175.735 176.300 0.303 0.000 1.190 225 D CA -0.037 54.111 54.000 0.247 0.000 0.905 225 D CB 0.003 40.912 40.800 0.181 0.000 1.034 225 D HN 0.499 nan 8.370 nan 0.000 0.507 226 Y N 0.612 120.958 120.300 0.078 0.000 2.597 226 Y HA 0.469 5.019 4.550 -0.001 0.000 0.340 226 Y C -0.228 175.718 175.900 0.078 0.000 1.097 226 Y CA -1.127 57.011 58.100 0.064 0.000 1.037 226 Y CB 1.074 39.547 38.460 0.020 0.000 1.305 226 Y HN 0.011 nan 8.280 nan 0.000 0.463 227 D N 1.052 121.433 120.400 -0.032 0.000 2.394 227 D HA 0.146 4.785 4.640 -0.001 0.000 0.226 227 D C -0.280 175.985 176.300 -0.057 0.000 0.990 227 D CA 0.780 54.717 54.000 -0.104 0.000 0.902 227 D CB 1.178 41.982 40.800 0.006 0.000 1.038 227 D HN 0.274 nan 8.370 nan 0.000 0.499 228 V N 1.664 121.650 119.914 0.120 0.000 2.495 228 V HA 0.278 4.398 4.120 -0.001 0.000 0.298 228 V C -0.897 175.426 176.094 0.382 0.000 1.031 228 V CA -0.911 61.503 62.300 0.190 0.000 0.871 228 V CB 2.080 33.971 31.823 0.113 0.000 0.988 228 V HN -0.047 nan 8.190 nan 0.000 0.432 229 F N 4.891 124.995 119.950 0.256 0.000 2.303 229 F HA 0.738 5.265 4.527 -0.001 0.000 0.368 229 F C 0.542 176.433 175.800 0.152 0.000 1.105 229 F CA -0.654 57.521 58.000 0.292 0.000 1.153 229 F CB 0.266 39.425 39.000 0.265 0.000 1.362 229 F HN 0.599 nan 8.300 nan 0.000 0.511 230 A N 3.825 126.640 122.820 -0.009 0.000 2.316 230 A HA 0.671 4.991 4.320 -0.001 0.000 0.284 230 A C -0.324 177.304 177.584 0.074 0.000 1.115 230 A CA -0.319 51.723 52.037 0.009 0.000 0.812 230 A CB 0.897 19.799 19.000 -0.163 0.000 1.064 230 A HN 0.655 nan 8.150 nan 0.000 0.489 231 S N 0.657 116.472 115.700 0.192 0.000 2.549 231 S HA 0.637 5.106 4.470 -0.001 0.000 0.280 231 S C -0.262 174.531 174.600 0.322 0.000 1.109 231 S CA -0.452 57.962 58.200 0.358 0.000 0.905 231 S CB 1.408 64.925 63.200 0.530 0.000 1.081 231 S HN 0.801 nan 8.310 nan 0.000 0.477 232 S N 2.312 118.264 115.700 0.421 0.000 2.610 232 S HA 0.566 5.035 4.470 -0.001 0.000 0.273 232 S C -1.519 173.255 174.600 0.291 0.000 1.274 232 S CA -0.226 58.163 58.200 0.315 0.000 1.023 232 S CB 0.628 64.062 63.200 0.389 0.000 0.962 232 S HN 0.639 nan 8.310 nan 0.000 0.523 233 Y N 2.481 122.772 120.300 -0.015 0.000 2.325 233 Y HA 0.373 4.923 4.550 -0.001 0.000 0.336 233 Y C -2.140 173.689 175.900 -0.119 0.000 1.130 233 Y CA -0.756 57.417 58.100 0.122 0.000 1.264 233 Y CB 0.325 38.825 38.460 0.067 0.000 1.128 233 Y HN 0.637 nan 8.280 nan 0.000 0.469 234 Y N 7.702 127.834 120.300 -0.281 0.000 2.402 234 Y HA 0.343 4.892 4.550 -0.001 0.000 0.332 234 Y C -1.644 173.614 175.900 -1.070 0.000 0.960 234 Y CA -2.681 55.041 58.100 -0.630 0.000 1.228 234 Y CB 1.130 39.342 38.460 -0.414 0.000 1.120 234 Y HN 0.425 nan 8.280 nan 0.000 0.491 235 P HA -0.254 nan 4.420 nan 0.000 0.219 235 P C 1.025 177.980 177.300 -0.576 0.000 1.144 235 P CA 1.719 64.360 63.100 -0.765 0.000 0.806 235 P CB 0.041 31.459 31.700 -0.470 0.000 0.771 236 F N -1.684 118.016 119.950 -0.416 0.000 2.171 236 F HA -0.069 4.457 4.527 -0.001 0.000 0.300 236 F C 2.368 177.940 175.800 -0.380 0.000 1.090 236 F CA 0.926 58.615 58.000 -0.518 0.000 1.293 236 F CB -1.406 36.976 39.000 -1.030 0.000 1.013 236 F HN 0.007 nan 8.300 nan 0.000 0.486 237 W N -1.678 119.568 121.300 -0.090 0.000 2.904 237 W HA 0.200 4.859 4.660 -0.001 0.000 0.265 237 W C 1.091 177.578 176.519 -0.053 0.000 1.138 237 W CA -0.043 57.227 57.345 -0.126 0.000 1.455 237 W CB -1.229 28.092 29.460 -0.232 0.000 0.924 237 W HN 0.156 nan 8.180 nan 0.000 0.619 238 H N 0.481 119.654 119.070 0.170 0.000 2.770 238 H HA 0.383 4.939 4.556 -0.001 0.000 0.315 238 H C 1.478 176.913 175.328 0.178 0.000 1.127 238 H CA 0.236 56.362 56.048 0.130 0.000 1.155 238 H CB -0.417 29.390 29.762 0.075 0.000 1.397 238 H HN 0.028 nan 8.280 nan 0.000 0.538 239 G N 1.152 110.096 108.800 0.239 0.000 2.645 239 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.246 239 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.246 239 G C 0.389 175.442 174.900 0.254 0.000 1.322 239 G CA -0.166 45.058 45.100 0.206 0.000 0.898 239 G HN 0.522 nan 8.290 nan 0.000 0.573 240 T N -1.500 113.165 114.554 0.185 0.000 2.849 240 T HA 0.601 4.950 4.350 -0.001 0.000 0.284 240 T C 1.853 176.617 174.700 0.106 0.000 1.004 240 T CA 0.132 62.319 62.100 0.146 0.000 1.021 240 T CB 1.186 70.096 68.868 0.071 0.000 1.013 240 T HN 0.828 nan 8.240 nan 0.000 0.527 241 L N 0.537 121.774 121.223 0.022 0.000 2.217 241 L HA 0.090 4.429 4.340 -0.001 0.000 0.211 241 L C 2.927 179.742 176.870 -0.092 0.000 1.107 241 L CA 1.037 55.797 54.840 -0.132 0.000 0.783 241 L CB -0.468 41.527 42.059 -0.106 0.000 0.919 241 L HN 0.830 nan 8.230 nan 0.000 0.442 242 K N 0.851 121.231 120.400 -0.033 0.000 2.026 242 K HA -0.247 4.073 4.320 -0.001 0.000 0.208 242 K C 1.899 178.489 176.600 -0.018 0.000 1.048 242 K CA 2.021 58.295 56.287 -0.022 0.000 0.929 242 K CB -0.063 32.434 32.500 -0.006 0.000 0.713 242 K HN 0.195 nan 8.250 nan 0.000 0.439 243 N N 0.515 119.214 118.700 -0.003 0.000 2.142 243 N HA -0.191 4.548 4.740 -0.001 0.000 0.186 243 N C 1.872 177.376 175.510 -0.010 0.000 1.023 243 N CA 1.088 54.140 53.050 0.004 0.000 0.852 243 N CB -0.184 38.320 38.487 0.028 0.000 0.998 243 N HN 0.196 nan 8.380 nan 0.000 0.424 244 L N 0.633 121.833 121.223 -0.038 0.000 1.990 244 L HA -0.162 4.177 4.340 -0.001 0.000 0.213 244 L C 2.016 178.876 176.870 -0.017 0.000 1.072 244 L CA 2.009 56.814 54.840 -0.058 0.000 0.755 244 L CB -1.375 40.505 42.059 -0.298 0.000 0.889 244 L HN 0.216 nan 8.230 nan 0.000 0.432 245 T N -1.271 113.256 114.554 -0.045 0.000 2.720 245 T HA -0.225 4.124 4.350 -0.001 0.000 0.268 245 T C 2.074 176.779 174.700 0.009 0.000 1.037 245 T CA 1.666 63.759 62.100 -0.012 0.000 1.144 245 T CB -0.502 68.352 68.868 -0.023 0.000 0.864 245 T HN 0.535 nan 8.240 nan 0.000 0.444 246 S N 0.286 115.987 115.700 0.002 0.000 2.348 246 S HA -0.108 4.362 4.470 -0.001 0.000 0.221 246 S C 2.211 176.822 174.600 0.018 0.000 1.033 246 S CA 1.453 59.657 58.200 0.007 0.000 1.010 246 S CB -0.720 62.481 63.200 0.001 0.000 0.891 246 S HN 0.271 nan 8.310 nan 0.000 0.442 247 V N 1.620 121.551 119.914 0.028 0.000 2.407 247 V HA -0.077 4.043 4.120 -0.001 0.000 0.248 247 V C 2.239 178.385 176.094 0.088 0.000 1.055 247 V CA 2.003 64.338 62.300 0.058 0.000 1.049 247 V CB -0.448 31.392 31.823 0.029 0.000 0.662 247 V HN 0.587 nan 8.190 nan 0.000 0.455 248 L N -0.710 120.577 121.223 0.106 0.000 2.109 248 L HA -0.099 4.240 4.340 -0.001 0.000 0.207 248 L C 2.540 179.426 176.870 0.027 0.000 1.086 248 L CA 1.911 56.801 54.840 0.084 0.000 0.760 248 L CB -0.852 41.292 42.059 0.141 0.000 0.910 248 L HN 0.328 nan 8.230 nan 0.000 0.437 249 T N -1.381 113.190 114.554 0.028 0.000 2.867 249 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 249 T C 2.134 176.831 174.700 -0.004 0.000 1.057 249 T CA 1.554 63.663 62.100 0.014 0.000 1.136 249 T CB -0.049 68.826 68.868 0.011 0.000 0.874 249 T HN 0.257 nan 8.240 nan 0.000 0.466 250 S N 0.518 116.214 115.700 -0.008 0.000 2.355 250 S HA -0.095 4.375 4.470 -0.001 0.000 0.222 250 S C 2.163 176.751 174.600 -0.020 0.000 1.031 250 S CA 1.049 59.238 58.200 -0.018 0.000 0.993 250 S CB -0.474 62.724 63.200 -0.004 0.000 0.859 250 S HN 0.292 nan 8.310 nan 0.000 0.453 251 V N 2.257 122.144 119.914 -0.045 0.000 2.343 251 V HA -0.121 3.998 4.120 -0.001 0.000 0.247 251 V C 2.881 179.003 176.094 0.047 0.000 1.051 251 V CA 1.742 64.023 62.300 -0.032 0.000 1.036 251 V CB -1.414 30.122 31.823 -0.479 0.000 0.654 251 V HN 0.614 nan 8.190 nan 0.000 0.451 252 A N 0.151 122.973 122.820 0.003 0.000 1.865 252 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 252 A C 2.015 179.602 177.584 0.005 0.000 1.191 252 A CA 2.275 54.328 52.037 0.027 0.000 0.623 252 A CB -0.756 18.261 19.000 0.029 0.000 0.826 252 A HN 0.538 nan 8.150 nan 0.000 0.444 253 D N -0.756 119.629 120.400 -0.024 0.000 2.097 253 D HA -0.078 4.562 4.640 -0.001 0.000 0.195 253 D C 2.093 178.318 176.300 -0.124 0.000 0.989 253 D CA 1.896 55.862 54.000 -0.057 0.000 0.827 253 D CB -0.760 40.007 40.800 -0.056 0.000 0.966 253 D HN 0.423 nan 8.370 nan 0.000 0.456 254 T N -0.443 113.993 114.554 -0.197 0.000 2.777 254 T HA -0.133 4.217 4.350 -0.001 0.000 0.266 254 T C 1.254 175.553 174.700 -0.668 0.000 1.040 254 T CA 0.976 62.794 62.100 -0.472 0.000 1.141 254 T CB -0.215 68.259 68.868 -0.656 0.000 0.868 254 T HN 0.233 nan 8.240 nan 0.000 0.444 255 Y N 0.051 120.307 120.300 -0.075 0.000 2.481 255 Y HA 0.451 5.001 4.550 -0.001 0.000 0.247 255 Y C 1.675 177.552 175.900 -0.038 0.000 1.151 255 Y CA -0.598 57.472 58.100 -0.050 0.000 1.238 255 Y CB 0.095 38.549 38.460 -0.010 0.000 1.179 255 Y HN 0.255 nan 8.280 nan 0.000 0.524 256 G N 1.110 109.937 108.800 0.044 0.000 2.273 256 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.280 256 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.280 256 G C -0.010 174.899 174.900 0.015 0.000 1.047 256 G CA 0.020 45.133 45.100 0.021 0.000 0.869 256 G HN 0.071 nan 8.290 nan 0.000 0.502 257 K N -0.132 120.286 120.400 0.029 0.000 2.123 257 K HA 0.513 4.832 4.320 -0.001 0.000 0.248 257 K C 0.754 177.376 176.600 0.037 0.000 0.969 257 K CA -0.649 55.630 56.287 -0.012 0.000 0.882 257 K CB 1.281 33.770 32.500 -0.018 0.000 1.080 257 K HN 0.295 nan 8.250 nan 0.000 0.441 258 K N 0.649 121.073 120.400 0.040 0.000 2.098 258 K HA 0.403 4.722 4.320 -0.001 0.000 0.257 258 K C 0.089 176.762 176.600 0.122 0.000 0.999 258 K CA -0.733 55.593 56.287 0.064 0.000 0.924 258 K CB 1.094 33.622 32.500 0.047 0.000 1.028 258 K HN 0.436 nan 8.250 nan 0.000 0.466 259 V N -1.342 118.644 119.914 0.120 0.000 3.040 259 V HA 0.760 4.880 4.120 -0.001 0.000 0.312 259 V C -0.631 175.540 176.094 0.128 0.000 1.115 259 V CA -1.095 61.309 62.300 0.174 0.000 0.998 259 V CB 1.678 33.606 31.823 0.175 0.000 1.042 259 V HN 1.031 nan 8.190 nan 0.000 0.433 260 M N 1.449 121.140 119.600 0.151 0.000 3.012 260 M HA 0.813 5.293 4.480 -0.001 0.000 0.272 260 M C -2.137 174.246 176.300 0.138 0.000 1.187 260 M CA -0.809 54.553 55.300 0.103 0.000 0.813 260 M CB 1.979 34.608 32.600 0.048 0.000 1.626 260 M HN 0.375 nan 8.290 nan 0.000 0.507 261 V N 2.092 122.089 119.914 0.138 0.000 2.328 261 V HA 0.594 4.714 4.120 -0.001 0.000 0.278 261 V C 0.833 177.019 176.094 0.154 0.000 1.021 261 V CA 0.186 62.578 62.300 0.154 0.000 0.838 261 V CB 0.859 32.786 31.823 0.173 0.000 0.999 261 V HN 1.012 nan 8.190 nan 0.000 0.447 262 A N 4.338 127.147 122.820 -0.018 0.000 2.123 262 A HA 0.222 4.542 4.320 -0.001 0.000 0.214 262 A C 0.723 178.285 177.584 -0.037 0.000 1.152 262 A CA 0.651 52.570 52.037 -0.198 0.000 0.728 262 A CB 0.111 18.660 19.000 -0.752 0.000 0.814 262 A HN 0.762 nan 8.150 nan 0.000 0.464 263 E N -1.531 118.687 120.200 0.029 0.000 2.321 263 E HA 0.501 4.851 4.350 -0.001 0.000 0.281 263 E C -1.413 175.077 176.600 -0.184 0.000 0.910 263 E CA -0.304 56.132 56.400 0.059 0.000 0.770 263 E CB 2.049 31.767 29.700 0.029 0.000 1.225 263 E HN 0.093 nan 8.360 nan 0.000 0.417 264 T N 0.677 115.129 114.554 -0.171 0.000 2.827 264 T HA 0.630 4.980 4.350 -0.001 0.000 0.328 264 T C -1.824 172.633 174.700 -0.404 0.000 1.598 264 T CA -0.079 61.798 62.100 -0.371 0.000 1.043 264 T CB 1.486 70.301 68.868 -0.089 0.000 1.447 264 T HN 0.633 nan 8.240 nan 0.000 0.491 265 S N 1.749 117.291 115.700 -0.263 0.000 2.656 265 S HA 0.770 5.239 4.470 -0.001 0.000 0.265 265 S C -2.136 172.611 174.600 0.245 0.000 1.132 265 S CA -0.840 57.179 58.200 -0.302 0.000 0.819 265 S CB 1.430 64.702 63.200 0.121 0.000 1.119 265 S HN 1.117 nan 8.310 nan 0.000 0.476 266 Y N 0.326 120.807 120.300 0.302 0.000 2.604 266 Y HA 0.512 5.061 4.550 -0.001 0.000 0.331 266 Y C -0.658 175.486 175.900 0.407 0.000 1.158 266 Y CA 0.126 58.429 58.100 0.339 0.000 1.056 266 Y CB 1.654 40.204 38.460 0.151 0.000 1.330 266 Y HN 1.174 nan 8.280 nan 0.000 0.457 267 T N 1.292 115.747 114.554 -0.164 0.000 2.814 267 T HA 0.194 4.544 4.350 -0.001 0.000 0.297 267 T C 0.192 174.928 174.700 0.060 0.000 0.956 267 T CA -0.019 62.015 62.100 -0.109 0.000 1.123 267 T CB 0.261 68.935 68.868 -0.323 0.000 0.902 267 T HN 0.678 nan 8.240 nan 0.000 0.528 268 Y N 1.068 121.415 120.300 0.078 0.000 2.478 268 Y HA 0.486 5.036 4.550 -0.001 0.000 0.261 268 Y C 0.654 176.570 175.900 0.026 0.000 1.127 268 Y CA -0.430 57.716 58.100 0.077 0.000 1.288 268 Y CB 0.162 38.651 38.460 0.049 0.000 1.084 268 Y HN 0.751 nan 8.280 nan 0.000 0.530 269 T N -0.527 113.696 114.554 -0.552 0.000 2.889 269 T HA 0.619 4.969 4.350 -0.001 0.000 0.315 269 T C 0.203 174.735 174.700 -0.279 0.000 1.291 269 T CA -0.179 61.665 62.100 -0.426 0.000 1.028 269 T CB 1.478 69.953 68.868 -0.655 0.000 1.235 269 T HN 0.214 nan 8.240 nan 0.000 0.491 270 A N 1.902 124.631 122.820 -0.152 0.000 2.218 270 A HA 0.305 4.625 4.320 -0.001 0.000 0.209 270 A C 0.780 178.318 177.584 -0.077 0.000 1.168 270 A CA 0.216 52.184 52.037 -0.115 0.000 0.804 270 A CB -0.293 18.661 19.000 -0.076 0.000 0.834 270 A HN 0.767 nan 8.150 nan 0.000 0.482 271 E N 1.239 121.418 120.200 -0.034 0.000 2.290 271 E HA 0.148 4.497 4.350 -0.001 0.000 0.277 271 E C -1.130 175.522 176.600 0.086 0.000 1.035 271 E CA -0.531 55.901 56.400 0.053 0.000 0.873 271 E CB 0.410 30.202 29.700 0.154 0.000 1.029 271 E HN 0.255 nan 8.360 nan 0.000 0.419 272 D N 3.178 123.575 120.400 -0.005 0.000 2.336 272 D HA 0.153 4.792 4.640 -0.001 0.000 0.249 272 D C 0.808 176.982 176.300 -0.210 0.000 1.213 272 D CA -0.118 53.840 54.000 -0.071 0.000 0.870 272 D CB 1.091 41.847 40.800 -0.074 0.000 1.076 272 D HN 0.542 nan 8.370 nan 0.000 0.483 273 G N 3.211 111.687 108.800 -0.541 0.000 2.623 273 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.214 273 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.214 273 G C 0.867 175.439 174.900 -0.547 0.000 1.138 273 G CA 0.528 44.902 45.100 -1.211 0.000 0.794 273 G HN 0.659 nan 8.290 nan 0.000 0.535 274 D N -1.567 118.709 120.400 -0.206 0.000 2.469 274 D HA 0.205 4.845 4.640 -0.001 0.000 0.215 274 D C 1.530 177.964 176.300 0.223 0.000 1.154 274 D CA 0.497 54.534 54.000 0.062 0.000 0.832 274 D CB -0.234 40.712 40.800 0.243 0.000 1.008 274 D HN 0.385 nan 8.370 nan 0.000 0.506 275 G N 0.563 109.428 108.800 0.109 0.000 2.176 275 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.253 275 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.253 275 G C -0.030 174.993 174.900 0.206 0.000 0.979 275 G CA 0.273 45.467 45.100 0.156 0.000 0.641 275 G HN 0.645 nan 8.290 nan 0.000 0.530 276 H N 1.146 120.260 119.070 0.073 0.000 2.581 276 H HA 0.511 5.066 4.556 -0.001 0.000 0.308 276 H C 1.078 176.325 175.328 -0.135 0.000 1.040 276 H CA 0.109 56.128 56.048 -0.050 0.000 1.231 276 H CB 0.589 30.192 29.762 -0.265 0.000 1.396 276 H HN 0.478 nan 8.280 nan 0.000 0.467 277 G N 5.089 113.686 108.800 -0.338 0.000 2.134 277 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.246 277 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.246 277 G C 0.295 175.044 174.900 -0.253 0.000 1.024 277 G CA -0.179 44.746 45.100 -0.291 0.000 0.895 277 G HN 0.677 nan 8.290 nan 0.000 0.420 278 N N 1.184 119.757 118.700 -0.212 0.000 2.445 278 N HA 0.199 4.939 4.740 -0.001 0.000 0.264 278 N C 1.730 177.062 175.510 -0.298 0.000 1.227 278 N CA -0.299 52.614 53.050 -0.228 0.000 0.963 278 N CB 0.936 39.310 38.487 -0.188 0.000 1.188 278 N HN 0.397 nan 8.380 nan 0.000 0.491 279 T N -0.015 114.346 114.554 -0.321 0.000 2.857 279 T HA 0.114 4.463 4.350 -0.001 0.000 0.266 279 T C 0.578 175.036 174.700 -0.402 0.000 1.048 279 T CA 0.947 62.846 62.100 -0.336 0.000 1.139 279 T CB 0.086 68.778 68.868 -0.293 0.000 0.874 279 T HN 0.678 nan 8.240 nan 0.000 0.455 280 A N 1.208 123.728 122.820 -0.501 0.000 2.587 280 A HA 0.701 5.020 4.320 -0.001 0.000 0.293 280 A C -2.944 174.365 177.584 -0.457 0.000 1.087 280 A CA -1.765 49.880 52.037 -0.652 0.000 0.692 280 A CB 1.285 19.445 19.000 -1.400 0.000 1.291 280 A HN -0.030 nan 8.150 nan 0.000 0.407 281 P HA 0.514 nan 4.420 nan 0.000 0.281 281 P C -1.128 176.017 177.300 -0.259 0.000 1.249 281 P CA -0.145 62.732 63.100 -0.372 0.000 0.810 281 P CB 1.337 32.891 31.700 -0.243 0.000 1.008 282 K N 0.783 121.053 120.400 -0.217 0.000 2.480 282 K HA 0.311 4.631 4.320 -0.001 0.000 0.258 282 K C -0.306 176.247 176.600 -0.078 0.000 0.990 282 K CA -0.935 55.270 56.287 -0.137 0.000 0.857 282 K CB 1.530 33.953 32.500 -0.129 0.000 1.384 282 K HN 0.335 nan 8.250 nan 0.000 0.446 283 N N 0.045 118.713 118.700 -0.053 0.000 2.468 283 N HA 0.133 4.872 4.740 -0.001 0.000 0.265 283 N C 0.718 176.224 175.510 -0.006 0.000 1.199 283 N CA 1.937 54.971 53.050 -0.026 0.000 0.928 283 N CB 0.478 38.951 38.487 -0.023 0.000 1.059 283 N HN 0.734 nan 8.380 nan 0.000 0.467 284 G N 2.010 110.816 108.800 0.010 0.000 2.279 284 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.223 284 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.223 284 G C -0.104 174.831 174.900 0.059 0.000 1.015 284 G CA -0.012 45.107 45.100 0.032 0.000 0.621 284 G HN 0.653 nan 8.290 nan 0.000 0.506 285 Q N 1.127 120.959 119.800 0.053 0.000 2.421 285 Q HA 0.479 4.818 4.340 -0.001 0.000 0.255 285 Q C -0.153 175.898 176.000 0.085 0.000 1.013 285 Q CA 0.580 56.430 55.803 0.079 0.000 0.895 285 Q CB 0.563 29.300 28.738 -0.002 0.000 1.271 285 Q HN 0.243 nan 8.270 nan 0.000 0.460 286 T N 2.625 117.241 114.554 0.102 0.000 2.780 286 T HA 0.362 4.712 4.350 -0.001 0.000 0.294 286 T C -0.151 174.628 174.700 0.132 0.000 0.949 286 T CA -0.278 61.876 62.100 0.090 0.000 1.074 286 T CB 0.098 69.004 68.868 0.063 0.000 0.910 286 T HN 0.315 nan 8.240 nan 0.000 0.501 287 L N 4.311 125.617 121.223 0.139 0.000 2.488 287 L HA 0.350 4.689 4.340 -0.001 0.000 0.250 287 L C 0.964 177.933 176.870 0.166 0.000 1.280 287 L CA -0.643 54.334 54.840 0.227 0.000 0.929 287 L CB 0.462 42.642 42.059 0.201 0.000 1.200 287 L HN 0.536 nan 8.230 nan 0.000 0.495 288 N N 0.591 119.348 118.700 0.095 0.000 2.550 288 N HA 0.011 4.750 4.740 -0.001 0.000 0.186 288 N C 0.002 175.512 175.510 0.001 0.000 1.110 288 N CA 0.589 53.655 53.050 0.027 0.000 0.912 288 N CB 0.190 38.669 38.487 -0.014 0.000 0.968 288 N HN 0.495 nan 8.380 nan 0.000 0.448 289 N N 0.777 119.487 118.700 0.017 0.000 2.269 289 N HA 0.328 5.067 4.740 -0.001 0.000 0.304 289 N C -2.614 173.012 175.510 0.193 0.000 1.072 289 N CA -1.329 51.710 53.050 -0.018 0.000 0.802 289 N CB 2.293 40.590 38.487 -0.317 0.000 1.348 289 N HN -0.041 nan 8.380 nan 0.000 0.484 290 P HA 0.021 nan 4.420 nan 0.000 0.269 290 P C -0.133 177.314 177.300 0.245 0.000 1.209 290 P CA -0.174 63.021 63.100 0.158 0.000 0.776 290 P CB 0.773 32.531 31.700 0.096 0.000 0.876 291 V N 3.463 123.479 119.914 0.171 0.000 2.157 291 V HA 0.135 4.255 4.120 -0.001 0.000 0.241 291 V C 1.100 177.259 176.094 0.109 0.000 1.349 291 V CA 0.717 63.089 62.300 0.120 0.000 1.319 291 V CB -1.455 30.369 31.823 0.003 0.000 1.421 291 V HN 0.876 nan 8.190 nan 0.000 0.501 292 T N -0.814 113.846 114.554 0.177 0.000 2.754 292 T HA 0.434 4.783 4.350 -0.001 0.000 0.296 292 T C 0.709 175.540 174.700 0.218 0.000 1.205 292 T CA -0.382 61.817 62.100 0.165 0.000 1.009 292 T CB 1.654 70.594 68.868 0.119 0.000 1.368 292 T HN -0.206 nan 8.240 nan 0.000 0.509 293 V N 1.105 121.128 119.914 0.182 0.000 2.343 293 V HA -0.135 3.984 4.120 -0.001 0.000 0.247 293 V C 2.966 179.120 176.094 0.100 0.000 1.051 293 V CA 1.710 64.085 62.300 0.124 0.000 1.036 293 V CB -0.791 31.045 31.823 0.022 0.000 0.654 293 V HN 0.810 nan 8.190 nan 0.000 0.451 294 Q N 0.185 120.042 119.800 0.095 0.000 2.124 294 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 294 Q C 2.363 178.414 176.000 0.084 0.000 0.977 294 Q CA 1.888 57.743 55.803 0.087 0.000 0.850 294 Q CB -0.799 27.994 28.738 0.091 0.000 0.901 294 Q HN 0.683 nan 8.270 nan 0.000 0.429 295 G N 0.556 109.427 108.800 0.118 0.000 2.421 295 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.216 295 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.216 295 G C 1.332 176.298 174.900 0.110 0.000 1.171 295 G CA 0.892 46.062 45.100 0.118 0.000 0.775 295 G HN 0.415 nan 8.290 nan 0.000 0.543 296 Q N 0.182 120.142 119.800 0.267 0.000 2.096 296 Q HA -0.075 4.264 4.340 -0.001 0.000 0.204 296 Q C 2.791 178.873 176.000 0.136 0.000 0.982 296 Q CA 1.680 57.681 55.803 0.330 0.000 0.850 296 Q CB -0.330 28.629 28.738 0.368 0.000 0.901 296 Q HN 0.409 nan 8.270 nan 0.000 0.422 297 A N 0.918 123.780 122.820 0.070 0.000 1.933 297 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 297 A C 1.776 179.353 177.584 -0.012 0.000 1.175 297 A CA 1.611 53.652 52.037 0.007 0.000 0.628 297 A CB -0.648 18.358 19.000 0.010 0.000 0.814 297 A HN 0.447 nan 8.150 nan 0.000 0.444 298 N N 0.589 119.277 118.700 -0.020 0.000 2.069 298 N HA -0.125 4.615 4.740 -0.001 0.000 0.191 298 N C 1.910 177.361 175.510 -0.099 0.000 1.031 298 N CA 1.731 54.748 53.050 -0.055 0.000 0.852 298 N CB -0.660 37.786 38.487 -0.069 0.000 1.018 298 N HN 0.460 nan 8.380 nan 0.000 0.423 299 A N 0.668 123.383 122.820 -0.175 0.000 1.883 299 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 299 A C 2.513 180.064 177.584 -0.055 0.000 1.186 299 A CA 1.676 53.580 52.037 -0.222 0.000 0.624 299 A CB -0.936 17.771 19.000 -0.490 0.000 0.822 299 A HN 0.109 nan 8.150 nan 0.000 0.444 300 V N 0.553 120.477 119.914 0.017 0.000 2.295 300 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 300 V C 2.751 178.854 176.094 0.015 0.000 1.049 300 V CA 2.173 64.513 62.300 0.067 0.000 1.024 300 V CB -0.886 30.970 31.823 0.056 0.000 0.648 300 V HN 0.630 nan 8.190 nan 0.000 0.447 301 R N 0.292 120.776 120.500 -0.028 0.000 2.120 301 R HA -0.183 4.156 4.340 -0.001 0.000 0.234 301 R C 1.823 178.102 176.300 -0.035 0.000 1.123 301 R CA 1.964 58.043 56.100 -0.035 0.000 0.975 301 R CB -0.671 29.608 30.300 -0.034 0.000 0.866 301 R HN 0.528 nan 8.270 nan 0.000 0.446 302 D N -0.147 120.231 120.400 -0.037 0.000 2.149 302 D HA -0.083 4.557 4.640 -0.001 0.000 0.201 302 D C 1.994 178.270 176.300 -0.039 0.000 0.972 302 D CA 1.001 54.974 54.000 -0.045 0.000 0.835 302 D CB -0.021 40.745 40.800 -0.057 0.000 0.966 302 D HN 0.073 nan 8.370 nan 0.000 0.476 303 V N 1.294 121.204 119.914 -0.007 0.000 2.358 303 V HA -0.184 3.935 4.120 -0.001 0.000 0.246 303 V C 2.534 178.653 176.094 0.041 0.000 1.047 303 V CA 0.974 63.271 62.300 -0.004 0.000 1.035 303 V CB -0.367 31.508 31.823 0.087 0.000 0.658 303 V HN 0.168 nan 8.190 nan 0.000 0.452 304 I N 0.014 120.624 120.570 0.067 0.000 2.208 304 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 304 I C 2.701 178.775 176.117 -0.072 0.000 1.097 304 I CA 1.836 63.173 61.300 0.063 0.000 1.363 304 I CB -0.361 37.632 38.000 -0.012 0.000 1.051 304 I HN 0.351 nan 8.210 nan 0.000 0.413 305 Q N 1.390 121.143 119.800 -0.079 0.000 2.030 305 Q HA -0.208 4.131 4.340 -0.001 0.000 0.204 305 Q C 2.201 178.169 176.000 -0.054 0.000 0.986 305 Q CA 2.531 58.282 55.803 -0.088 0.000 0.843 305 Q CB -0.432 28.265 28.738 -0.068 0.000 0.904 305 Q HN 0.478 nan 8.270 nan 0.000 0.420 306 A N -0.548 122.244 122.820 -0.047 0.000 1.908 306 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 306 A C 2.305 179.889 177.584 -0.001 0.000 1.181 306 A CA 1.887 53.893 52.037 -0.051 0.000 0.627 306 A CB -0.910 18.016 19.000 -0.124 0.000 0.818 306 A HN 0.301 nan 8.150 nan 0.000 0.445 307 V N -0.678 119.273 119.914 0.061 0.000 2.453 307 V HA -0.157 3.963 4.120 -0.001 0.000 0.247 307 V C 2.768 178.973 176.094 0.186 0.000 1.048 307 V CA 2.133 64.526 62.300 0.155 0.000 1.049 307 V CB -0.508 31.485 31.823 0.285 0.000 0.672 307 V HN 0.669 nan 8.190 nan 0.000 0.457 308 S N -0.103 115.671 115.700 0.123 0.000 2.399 308 S HA -0.213 4.256 4.470 -0.001 0.000 0.231 308 S C 1.641 176.263 174.600 0.036 0.000 1.022 308 S CA 1.557 59.790 58.200 0.054 0.000 0.983 308 S CB -0.436 62.661 63.200 -0.172 0.000 0.803 308 S HN 0.620 nan 8.310 nan 0.000 0.480 309 D N 0.874 121.282 120.400 0.014 0.000 2.350 309 D HA -0.012 4.628 4.640 -0.001 0.000 0.216 309 D C 1.762 178.076 176.300 0.023 0.000 0.968 309 D CA 0.424 54.428 54.000 0.007 0.000 0.894 309 D CB -0.208 40.587 40.800 -0.009 0.000 0.909 309 D HN 0.300 nan 8.370 nan 0.000 0.520 310 V N -0.108 119.834 119.914 0.046 0.000 2.759 310 V HA 0.067 4.187 4.120 -0.001 0.000 0.256 310 V C 1.553 177.674 176.094 0.045 0.000 1.080 310 V CA 1.218 63.547 62.300 0.048 0.000 1.101 310 V CB -0.784 31.081 31.823 0.071 0.000 0.698 310 V HN 0.436 nan 8.190 nan 0.000 0.477 311 G N -0.496 108.336 108.800 0.053 0.000 2.416 311 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.203 311 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.203 311 G C 0.338 175.279 174.900 0.068 0.000 1.227 311 G CA 0.123 45.251 45.100 0.047 0.000 1.041 311 G HN 0.157 nan 8.290 nan 0.000 0.546 312 E N 0.150 120.384 120.200 0.057 0.000 2.409 312 E HA 0.106 4.456 4.350 -0.001 0.000 0.198 312 E C 2.623 179.265 176.600 0.070 0.000 1.024 312 E CA 1.164 57.604 56.400 0.067 0.000 0.861 312 E CB -0.226 29.505 29.700 0.050 0.000 0.788 312 E HN 0.746 nan 8.360 nan 0.000 0.521 313 A N 0.636 123.493 122.820 0.063 0.000 2.119 313 A HA 0.060 4.380 4.320 -0.001 0.000 0.216 313 A C 1.521 179.151 177.584 0.078 0.000 1.152 313 A CA 0.711 52.785 52.037 0.061 0.000 0.708 313 A CB -0.043 18.988 19.000 0.052 0.000 0.805 313 A HN 0.197 nan 8.150 nan 0.000 0.460 314 G N 0.766 109.630 108.800 0.106 0.000 2.621 314 G HA2 0.404 4.363 3.960 -0.001 0.000 0.306 314 G HA3 0.404 4.363 3.960 -0.001 0.000 0.306 314 G C 0.750 175.725 174.900 0.126 0.000 0.893 314 G CA 0.010 45.195 45.100 0.141 0.000 1.486 314 G HN 0.634 nan 8.290 nan 0.000 0.477 315 I N 0.635 121.195 120.570 -0.017 0.000 3.059 315 I HA 0.441 4.611 4.170 -0.001 0.000 0.270 315 I C 0.871 176.603 176.117 -0.641 0.000 1.238 315 I CA 0.343 61.542 61.300 -0.168 0.000 1.478 315 I CB 0.149 38.090 38.000 -0.098 0.000 1.097 315 I HN 0.433 nan 8.210 nan 0.000 0.455 316 G N 0.121 108.438 108.800 -0.805 0.000 2.315 316 G HA2 0.446 4.406 3.960 -0.001 0.000 0.294 316 G HA3 0.446 4.406 3.960 -0.001 0.000 0.294 316 G C -1.802 172.797 174.900 -0.503 0.000 1.300 316 G CA -0.364 43.929 45.100 -1.345 0.000 0.843 316 G HN -0.066 nan 8.290 nan 0.000 0.527 317 V N 0.073 119.782 119.914 -0.341 0.000 2.733 317 V HA 0.642 4.762 4.120 -0.001 0.000 0.306 317 V C -1.320 174.762 176.094 -0.020 0.000 1.084 317 V CA -0.614 61.711 62.300 0.043 0.000 0.905 317 V CB 1.683 33.672 31.823 0.277 0.000 1.010 317 V HN 0.623 nan 8.190 nan 0.000 0.424 318 F N 3.748 123.756 119.950 0.096 0.000 2.427 318 F HA 0.513 5.039 4.527 -0.001 0.000 0.346 318 F C -0.243 175.724 175.800 0.279 0.000 1.120 318 F CA -0.650 57.445 58.000 0.159 0.000 1.033 318 F CB 1.301 40.353 39.000 0.087 0.000 1.126 318 F HN 0.499 nan 8.300 nan 0.000 0.462 319 Y N 3.196 123.751 120.300 0.425 0.000 2.316 319 Y HA 0.188 4.738 4.550 -0.001 0.000 0.331 319 Y C -0.793 175.390 175.900 0.472 0.000 1.083 319 Y CA -1.208 57.154 58.100 0.436 0.000 1.206 319 Y CB 0.547 39.290 38.460 0.472 0.000 1.195 319 Y HN 0.640 nan 8.280 nan 0.000 0.497 320 W N 7.906 129.370 121.300 0.273 0.000 2.332 320 W HA 0.331 4.991 4.660 -0.001 0.000 0.306 320 W C -0.463 176.388 176.519 0.554 0.000 1.149 320 W CA -0.596 56.992 57.345 0.405 0.000 1.271 320 W CB 0.220 29.916 29.460 0.393 0.000 1.243 320 W HN 0.658 nan 8.180 nan 0.000 0.459 321 E N 5.490 125.584 120.200 -0.176 0.000 2.414 321 E HA -0.204 4.145 4.350 -0.001 0.000 0.173 321 E C -1.945 174.810 176.600 0.258 0.000 1.551 321 E CA 0.597 56.892 56.400 -0.174 0.000 0.661 321 E CB -0.838 28.515 29.700 -0.578 0.000 1.108 321 E HN 0.503 nan 8.360 nan 0.000 0.365 322 P HA 0.102 nan 4.420 nan 0.000 0.255 322 P C 0.405 177.883 177.300 0.297 0.000 1.248 322 P CA 0.700 63.926 63.100 0.210 0.000 0.807 322 P CB 0.598 32.308 31.700 0.017 0.000 1.150 323 A N -1.395 121.545 122.820 0.200 0.000 2.543 323 A HA 0.191 4.510 4.320 -0.001 0.000 0.279 323 A C -0.084 177.673 177.584 0.288 0.000 0.917 323 A CA -0.418 51.737 52.037 0.196 0.000 1.036 323 A CB -0.680 18.136 19.000 -0.307 0.000 1.227 323 A HN 0.086 nan 8.150 nan 0.000 0.503 324 W N 3.428 124.808 121.300 0.133 0.000 1.395 324 W HA 0.341 5.000 4.660 -0.000 0.000 0.451 324 W C 0.249 176.887 176.519 0.200 0.000 0.619 324 W CA -1.382 56.039 57.345 0.126 0.000 2.212 324 W CB -0.572 28.912 29.460 0.040 0.000 1.537 324 W HN 0.472 nan 8.180 nan 0.000 0.275 325 I N 1.568 122.452 120.570 0.523 0.000 3.079 325 I HA 0.398 4.568 4.170 -0.001 0.000 0.295 325 I C -1.638 174.701 176.117 0.371 0.000 1.094 325 I CA -2.181 59.382 61.300 0.439 0.000 1.295 325 I CB 0.092 38.309 38.000 0.362 0.000 1.443 325 I HN -0.093 nan 8.210 nan 0.000 0.607 326 P HA -0.023 nan 4.420 nan 0.000 0.269 326 P C 0.803 178.229 177.300 0.210 0.000 1.209 326 P CA -0.202 63.028 63.100 0.216 0.000 0.776 326 P CB 1.384 33.105 31.700 0.034 0.000 0.876 327 V N 0.259 120.337 119.914 0.273 0.000 2.871 327 V HA 0.324 4.444 4.120 -0.001 0.000 0.256 327 V C 0.855 176.982 176.094 0.055 0.000 1.082 327 V CA 1.323 63.726 62.300 0.171 0.000 1.105 327 V CB -1.042 30.897 31.823 0.194 0.000 0.713 327 V HN 0.776 nan 8.190 nan 0.000 0.473 328 G N -1.090 107.731 108.800 0.035 0.000 2.576 328 G HA2 0.547 4.506 3.960 -0.001 0.000 0.290 328 G HA3 0.547 4.506 3.960 -0.001 0.000 0.290 328 G C -3.569 171.281 174.900 -0.084 0.000 1.442 328 G CA -1.165 43.905 45.100 -0.049 0.000 0.792 328 G HN 0.047 nan 8.290 nan 0.000 0.491 329 P HA 0.256 nan 4.420 nan 0.000 0.268 329 P C 1.029 178.204 177.300 -0.208 0.000 1.208 329 P CA 0.650 63.641 63.100 -0.182 0.000 0.777 329 P CB 0.964 32.526 31.700 -0.229 0.000 0.875 330 A N 2.773 125.532 122.820 -0.102 0.000 1.978 330 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 330 A C 1.829 179.408 177.584 -0.009 0.000 1.170 330 A CA 1.744 53.762 52.037 -0.032 0.000 0.636 330 A CB -1.556 17.440 19.000 -0.008 0.000 0.810 330 A HN 0.795 nan 8.150 nan 0.000 0.448 331 H N -1.191 117.875 119.070 -0.006 0.000 2.524 331 H HA 0.097 4.652 4.556 -0.001 0.000 0.282 331 H C 0.886 176.206 175.328 -0.012 0.000 1.016 331 H CA 0.980 57.026 56.048 -0.004 0.000 1.270 331 H CB -0.247 29.514 29.762 -0.002 0.000 1.394 331 H HN 0.451 nan 8.280 nan 0.000 0.568 332 R N 1.146 121.398 120.500 -0.413 0.000 2.978 332 R HA 0.193 4.532 4.340 -0.001 0.000 0.298 332 R C 1.748 177.927 176.300 -0.202 0.000 1.296 332 R CA -0.283 55.645 56.100 -0.286 0.000 1.181 332 R CB 0.150 30.228 30.300 -0.371 0.000 1.348 332 R HN 0.266 nan 8.270 nan 0.000 0.585 333 L N 0.771 121.925 121.223 -0.115 0.000 1.997 333 L HA -0.288 4.052 4.340 -0.001 0.000 0.216 333 L C 1.808 178.577 176.870 -0.168 0.000 1.074 333 L CA 1.693 56.481 54.840 -0.087 0.000 0.763 333 L CB 0.048 42.124 42.059 0.028 0.000 0.890 333 L HN 0.351 nan 8.230 nan 0.000 0.434 334 E N -0.258 119.881 120.200 -0.102 0.000 2.106 334 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 334 E C 2.103 178.610 176.600 -0.154 0.000 0.984 334 E CA 1.013 57.357 56.400 -0.093 0.000 0.806 334 E CB -0.073 29.605 29.700 -0.038 0.000 0.750 334 E HN 0.267 nan 8.360 nan 0.000 0.458 335 K N 1.101 121.401 120.400 -0.165 0.000 2.057 335 K HA -0.052 4.267 4.320 -0.001 0.000 0.206 335 K C 1.732 178.157 176.600 -0.290 0.000 1.050 335 K CA 0.844 57.029 56.287 -0.169 0.000 0.935 335 K CB -0.165 32.254 32.500 -0.134 0.000 0.715 335 K HN -0.004 nan 8.250 nan 0.000 0.439 336 N N 0.837 119.264 118.700 -0.455 0.000 2.069 336 N HA -0.164 4.576 4.740 -0.001 0.000 0.191 336 N C 1.415 176.172 175.510 -1.254 0.000 1.031 336 N CA 1.323 53.860 53.050 -0.855 0.000 0.852 336 N CB -0.158 37.702 38.487 -1.046 0.000 1.018 336 N HN 0.239 nan 8.380 nan 0.000 0.423 337 K N 0.924 120.734 120.400 -0.984 0.000 2.113 337 K HA -0.098 4.222 4.320 -0.001 0.000 0.208 337 K C 2.087 178.594 176.600 -0.155 0.000 1.047 337 K CA 1.317 57.364 56.287 -0.400 0.000 0.928 337 K CB -0.209 32.280 32.500 -0.019 0.000 0.716 337 K HN 0.166 nan 8.250 nan 0.000 0.446 338 A N 1.585 124.297 122.820 -0.179 0.000 1.892 338 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 338 A C 2.155 179.719 177.584 -0.033 0.000 1.188 338 A CA 1.480 53.471 52.037 -0.076 0.000 0.631 338 A CB -0.686 18.272 19.000 -0.071 0.000 0.822 338 A HN 0.179 nan 8.150 nan 0.000 0.447 339 L N -2.074 119.108 121.223 -0.069 0.000 2.056 339 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 339 L C 2.739 179.774 176.870 0.276 0.000 1.078 339 L CA 0.969 55.888 54.840 0.131 0.000 0.749 339 L CB -0.621 41.484 42.059 0.078 0.000 0.901 339 L HN 0.563 nan 8.230 nan 0.000 0.433 340 W N 0.675 122.073 121.300 0.163 0.000 2.342 340 W HA -0.190 4.470 4.660 -0.001 0.000 0.297 340 W C 2.556 179.132 176.519 0.095 0.000 1.213 340 W CA 1.028 58.469 57.345 0.160 0.000 1.251 340 W CB -0.844 28.704 29.460 0.147 0.000 1.136 340 W HN 0.216 nan 8.180 nan 0.000 0.526 341 E N -0.372 119.979 120.200 0.251 0.000 2.072 341 E HA -0.108 4.242 4.350 -0.001 0.000 0.190 341 E C 2.210 178.832 176.600 0.038 0.000 0.982 341 E CA 2.060 58.491 56.400 0.052 0.000 0.803 341 E CB -0.383 29.299 29.700 -0.029 0.000 0.755 341 E HN -0.050 nan 8.360 nan 0.000 0.453 342 T N -0.761 113.779 114.554 -0.023 0.000 2.770 342 T HA -0.095 4.254 4.350 -0.001 0.000 0.263 342 T C 0.795 175.297 174.700 -0.330 0.000 1.039 342 T CA 1.259 63.212 62.100 -0.244 0.000 1.142 342 T CB -0.254 68.293 68.868 -0.536 0.000 0.868 342 T HN 0.206 nan 8.240 nan 0.000 0.435 343 Y N 0.231 120.617 120.300 0.143 0.000 2.458 343 Y HA 0.433 4.982 4.550 -0.001 0.000 0.256 343 Y C 1.776 177.776 175.900 0.167 0.000 1.159 343 Y CA -0.586 57.600 58.100 0.142 0.000 1.261 343 Y CB -0.105 38.434 38.460 0.131 0.000 1.119 343 Y HN 0.283 nan 8.280 nan 0.000 0.524 344 G N 0.599 109.573 108.800 0.290 0.000 2.258 344 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.274 344 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.274 344 G C 1.025 176.130 174.900 0.341 0.000 1.021 344 G CA 0.757 46.016 45.100 0.265 0.000 0.798 344 G HN 0.487 nan 8.290 nan 0.000 0.507 345 S N -1.100 114.854 115.700 0.423 0.000 2.650 345 S HA 0.478 4.948 4.470 -0.001 0.000 0.219 345 S C 1.338 176.286 174.600 0.580 0.000 0.960 345 S CA 0.648 59.117 58.200 0.448 0.000 0.925 345 S CB 0.689 64.151 63.200 0.436 0.000 0.775 345 S HN 1.412 nan 8.310 nan 0.000 0.525 346 G N 0.641 109.695 108.800 0.423 0.000 2.642 346 G HA2 0.408 4.367 3.960 -0.001 0.000 0.291 346 G HA3 0.408 4.367 3.960 -0.001 0.000 0.291 346 G C 0.521 175.668 174.900 0.412 0.000 1.345 346 G CA -0.551 44.589 45.100 0.066 0.000 1.043 346 G HN 0.476 nan 8.290 nan 0.000 0.528 347 W N -0.461 120.847 121.300 0.012 0.000 2.678 347 W HA 0.490 5.149 4.660 -0.001 0.000 0.256 347 W C -0.091 176.798 176.519 0.618 0.000 1.280 347 W CA 0.577 58.104 57.345 0.304 0.000 1.345 347 W CB -0.514 28.824 29.460 -0.204 0.000 1.118 347 W HN 0.752 nan 8.180 nan 0.000 0.629 348 A N 1.064 123.568 122.820 -0.527 0.000 2.590 348 A HA 0.493 4.812 4.320 -0.001 0.000 0.294 348 A C -0.540 176.885 177.584 -0.265 0.000 1.046 348 A CA -0.044 51.715 52.037 -0.464 0.000 0.684 348 A CB 0.657 18.832 19.000 -1.376 0.000 1.279 348 A HN 0.179 nan 8.150 nan 0.000 0.415 349 T N -1.481 112.940 114.554 -0.222 0.000 2.950 349 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 349 T C 1.354 175.657 174.700 -0.661 0.000 1.035 349 T CA 0.286 62.188 62.100 -0.330 0.000 1.028 349 T CB 1.328 70.016 68.868 -0.301 0.000 1.109 349 T HN 1.822 nan 8.240 nan 0.000 0.514 350 S N 0.125 115.087 115.700 -1.230 0.000 2.419 350 S HA -0.192 4.277 4.470 -0.001 0.000 0.235 350 S C 1.462 175.695 174.600 -0.611 0.000 1.019 350 S CA 0.816 58.162 58.200 -1.423 0.000 0.982 350 S CB -1.129 61.275 63.200 -1.326 0.000 0.789 350 S HN 0.739 nan 8.310 nan 0.000 0.490 351 Y N 1.833 121.936 120.300 -0.329 0.000 2.639 351 Y HA 0.358 4.907 4.550 -0.001 0.000 0.297 351 Y C 2.325 178.126 175.900 -0.166 0.000 1.151 351 Y CA -0.482 57.516 58.100 -0.170 0.000 1.335 351 Y CB -1.075 37.333 38.460 -0.086 0.000 0.994 351 Y HN 0.462 nan 8.280 nan 0.000 0.548 352 A N -0.653 122.023 122.820 -0.239 0.000 2.345 352 A HA 0.482 4.801 4.320 -0.001 0.000 0.225 352 A C 2.224 179.619 177.584 -0.316 0.000 1.243 352 A CA 0.572 52.258 52.037 -0.586 0.000 0.875 352 A CB -0.603 17.887 19.000 -0.849 0.000 0.929 352 A HN 0.273 nan 8.150 nan 0.000 0.502 353 A N 1.228 123.950 122.820 -0.163 0.000 1.972 353 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 353 A C 1.898 179.454 177.584 -0.047 0.000 1.169 353 A CA 1.596 53.600 52.037 -0.055 0.000 0.635 353 A CB -0.392 18.589 19.000 -0.032 0.000 0.810 353 A HN 0.774 nan 8.150 nan 0.000 0.446 354 E N -1.820 118.340 120.200 -0.065 0.000 2.028 354 E HA -0.243 4.107 4.350 -0.001 0.000 0.191 354 E C 2.000 178.573 176.600 -0.045 0.000 0.988 354 E CA 1.421 57.801 56.400 -0.033 0.000 0.799 354 E CB -0.631 29.074 29.700 0.008 0.000 0.755 354 E HN 0.602 nan 8.360 nan 0.000 0.447 355 Y N 1.346 121.480 120.300 -0.277 0.000 2.263 355 Y HA -0.065 4.485 4.550 -0.001 0.000 0.292 355 Y C 0.464 176.270 175.900 -0.157 0.000 1.130 355 Y CA 1.551 59.486 58.100 -0.275 0.000 1.179 355 Y CB 0.484 38.591 38.460 -0.588 0.000 0.998 355 Y HN 0.064 nan 8.280 nan 0.000 0.532 356 D N -0.299 120.098 120.400 -0.005 0.000 2.443 356 D HA 0.181 4.821 4.640 -0.001 0.000 0.281 356 D C -2.063 174.284 176.300 0.078 0.000 1.210 356 D CA -2.372 51.673 54.000 0.075 0.000 0.875 356 D CB 0.880 41.836 40.800 0.260 0.000 1.125 356 D HN 0.038 nan 8.370 nan 0.000 0.503 357 P HA -0.158 nan 4.420 nan 0.000 0.215 357 P C 1.073 178.417 177.300 0.074 0.000 1.157 357 P CA 1.084 64.209 63.100 0.042 0.000 0.863 357 P CB 0.673 32.379 31.700 0.009 0.000 0.787 358 E N -0.525 119.718 120.200 0.072 0.000 2.072 358 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 358 E C 1.768 178.458 176.600 0.150 0.000 0.985 358 E CA 1.285 57.733 56.400 0.080 0.000 0.801 358 E CB -0.217 29.519 29.700 0.059 0.000 0.750 358 E HN 0.256 nan 8.360 nan 0.000 0.452 359 D N -0.281 120.257 120.400 0.230 0.000 2.458 359 D HA 0.069 4.708 4.640 -0.001 0.000 0.252 359 D C 1.822 178.463 176.300 0.568 0.000 1.221 359 D CA 1.244 55.473 54.000 0.382 0.000 0.985 359 D CB -0.249 40.752 40.800 0.336 0.000 1.050 359 D HN 0.032 nan 8.370 nan 0.000 0.411 360 A N 0.315 123.512 122.820 0.629 0.000 1.986 360 A HA -0.073 4.247 4.320 -0.001 0.000 0.220 360 A C 2.266 180.123 177.584 0.454 0.000 1.171 360 A CA 2.404 54.791 52.037 0.583 0.000 0.640 360 A CB -1.488 17.708 19.000 0.327 0.000 0.811 360 A HN 0.396 nan 8.150 nan 0.000 0.451 361 G N 0.484 109.471 108.800 0.312 0.000 2.491 361 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 361 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 361 G C 1.036 176.123 174.900 0.312 0.000 1.180 361 G CA 1.363 46.612 45.100 0.249 0.000 0.774 361 G HN 0.747 nan 8.290 nan 0.000 0.562 362 K N -2.080 118.419 120.400 0.164 0.000 3.174 362 K HA 0.488 4.807 4.320 -0.001 0.000 0.207 362 K C -0.534 175.916 176.600 -0.249 0.000 1.190 362 K CA -0.772 55.461 56.287 -0.090 0.000 1.054 362 K CB -0.215 32.130 32.500 -0.259 0.000 1.154 362 K HN 0.527 nan 8.250 nan 0.000 0.495 363 W N 0.398 121.783 121.300 0.142 0.000 0.715 363 W HA 0.203 4.863 4.660 -0.001 0.000 0.144 363 W C -0.518 176.308 176.519 0.512 0.000 0.632 363 W CA -1.067 56.412 57.345 0.225 0.000 0.476 363 W CB 0.467 30.101 29.460 0.290 0.000 0.722 363 W HN 0.142 nan 8.180 nan 0.000 0.376 364 F N 1.528 121.844 119.950 0.610 0.000 2.589 364 F HA 0.625 5.152 4.527 -0.001 0.000 0.352 364 F C 0.658 176.677 175.800 0.365 0.000 1.168 364 F CA 1.153 59.295 58.000 0.236 0.000 1.353 364 F CB -0.163 38.803 39.000 -0.057 0.000 1.116 364 F HN -0.065 nan 8.300 nan 0.000 0.608 365 G N 0.927 109.858 108.800 0.218 0.000 2.566 365 G HA2 0.435 4.394 3.960 -0.001 0.000 0.138 365 G HA3 0.435 4.394 3.960 -0.001 0.000 0.138 365 G C -0.321 174.004 174.900 -0.958 0.000 1.133 365 G CA -0.266 44.826 45.100 -0.015 0.000 1.037 365 G HN 1.109 nan 8.290 nan 0.000 0.491 366 G N -0.546 106.946 108.800 -2.179 0.000 2.773 366 G HA2 0.505 4.465 3.960 -0.001 0.000 0.186 366 G HA3 0.505 4.465 3.960 -0.001 0.000 0.186 366 G C 0.329 174.530 174.900 -1.164 0.000 1.411 366 G CA 0.983 44.596 45.100 -2.478 0.000 1.054 366 G HN 1.440 nan 8.290 nan 0.000 0.579 367 S N -0.573 114.676 115.700 -0.752 0.000 2.528 367 S HA 0.439 4.908 4.470 -0.001 0.000 0.277 367 S C 0.959 175.245 174.600 -0.524 0.000 1.297 367 S CA 0.223 57.978 58.200 -0.741 0.000 1.052 367 S CB 1.052 63.967 63.200 -0.475 0.000 0.917 367 S HN 1.008 nan 8.310 nan 0.000 0.492 368 A N 3.631 126.099 122.820 -0.587 0.000 2.348 368 A HA 0.340 4.660 4.320 -0.001 0.000 0.224 368 A C 0.981 178.394 177.584 -0.285 0.000 1.227 368 A CA 0.343 52.157 52.037 -0.372 0.000 0.885 368 A CB -0.058 18.653 19.000 -0.481 0.000 0.933 368 A HN 1.500 nan 8.150 nan 0.000 0.506 369 V N -2.979 116.778 119.914 -0.260 0.000 3.261 369 V HA 0.147 4.266 4.120 -0.001 0.000 0.330 369 V C 0.710 176.864 176.094 0.101 0.000 1.461 369 V CA 0.552 62.819 62.300 -0.055 0.000 1.127 369 V CB -0.487 31.371 31.823 0.058 0.000 1.044 369 V HN 0.346 nan 8.190 nan 0.000 0.499 370 D N 2.091 122.548 120.400 0.095 0.000 2.221 370 D HA -0.264 4.376 4.640 -0.001 0.000 0.204 370 D C 1.478 178.062 176.300 0.473 0.000 0.982 370 D CA 1.895 56.082 54.000 0.312 0.000 0.857 370 D CB -0.544 40.404 40.800 0.247 0.000 0.934 370 D HN 0.649 nan 8.370 nan 0.000 0.475 371 N N 0.099 118.964 118.700 0.274 0.000 2.370 371 N HA -0.088 4.652 4.740 -0.001 0.000 0.198 371 N C 0.617 176.195 175.510 0.113 0.000 1.156 371 N CA 0.213 53.306 53.050 0.073 0.000 0.839 371 N CB -0.021 38.412 38.487 -0.090 0.000 0.989 371 N HN 0.385 nan 8.380 nan 0.000 0.468 372 Q N -0.581 119.414 119.800 0.325 0.000 2.171 372 Q HA 0.373 4.713 4.340 -0.001 0.000 0.218 372 Q C -0.010 176.324 176.000 0.558 0.000 0.822 372 Q CA -0.386 55.679 55.803 0.436 0.000 0.987 372 Q CB 1.227 30.186 28.738 0.368 0.000 1.144 372 Q HN 0.397 nan 8.270 nan 0.000 0.494 373 A N 0.572 123.707 122.820 0.524 0.000 2.280 373 A HA 0.356 4.676 4.320 -0.001 0.000 0.268 373 A C 0.533 178.209 177.584 0.153 0.000 1.111 373 A CA -0.198 52.075 52.037 0.393 0.000 0.814 373 A CB 0.318 19.586 19.000 0.448 0.000 1.093 373 A HN 0.383 nan 8.150 nan 0.000 0.498 374 L N -0.516 120.722 121.223 0.024 0.000 2.818 374 L HA 0.324 4.663 4.340 -0.001 0.000 0.243 374 L C -1.146 175.426 176.870 -0.496 0.000 1.185 374 L CA 0.139 54.800 54.840 -0.298 0.000 0.988 374 L CB -0.461 41.358 42.059 -0.400 0.000 1.292 374 L HN 0.507 nan 8.230 nan 0.000 0.519 375 F N -0.476 119.397 119.950 -0.128 0.000 2.588 375 F HA 0.316 4.843 4.527 -0.001 0.000 0.314 375 F C 0.267 175.982 175.800 -0.141 0.000 1.069 375 F CA -1.577 56.385 58.000 -0.064 0.000 0.931 375 F CB 1.305 40.406 39.000 0.168 0.000 1.260 375 F HN -0.048 nan 8.300 nan 0.000 0.465 376 D N 0.007 120.414 120.400 0.011 0.000 2.414 376 D HA 0.095 4.734 4.640 -0.001 0.000 0.251 376 D C 0.583 176.958 176.300 0.125 0.000 1.252 376 D CA -0.279 53.666 54.000 -0.092 0.000 0.999 376 D CB 0.343 41.074 40.800 -0.115 0.000 1.093 376 D HN 0.267 nan 8.370 nan 0.000 0.515 377 F N -1.094 118.972 119.950 0.194 0.000 2.605 377 F HA 0.016 4.542 4.527 -0.001 0.000 0.296 377 F C 1.442 177.286 175.800 0.074 0.000 1.146 377 F CA 0.620 58.711 58.000 0.151 0.000 1.478 377 F CB -0.553 38.532 39.000 0.140 0.000 1.107 377 F HN 0.176 nan 8.300 nan 0.000 0.600 378 K N -0.599 119.916 120.400 0.193 0.000 2.564 378 K HA 0.371 4.690 4.320 -0.001 0.000 0.205 378 K C 1.331 177.953 176.600 0.036 0.000 1.053 378 K CA 0.537 56.872 56.287 0.081 0.000 1.072 378 K CB 0.483 33.007 32.500 0.040 0.000 0.822 378 K HN 0.194 nan 8.250 nan 0.000 0.497 379 G N 1.930 110.744 108.800 0.024 0.000 2.176 379 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.253 379 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.253 379 G C -0.039 175.116 174.900 0.425 0.000 0.979 379 G CA -0.105 44.993 45.100 -0.004 0.000 0.641 379 G HN 0.293 nan 8.290 nan 0.000 0.530 380 R N 1.548 122.223 120.500 0.292 0.000 2.308 380 R HA 0.429 4.768 4.340 -0.001 0.000 0.305 380 R C -2.213 174.217 176.300 0.216 0.000 1.053 380 R CA -1.645 54.597 56.100 0.235 0.000 0.957 380 R CB 1.154 31.459 30.300 0.008 0.000 1.022 380 R HN 0.165 nan 8.270 nan 0.000 0.461 381 P HA 0.001 nan 4.420 nan 0.000 0.271 381 P C -0.567 176.498 177.300 -0.391 0.000 1.216 381 P CA 0.167 62.990 63.100 -0.462 0.000 0.776 381 P CB 0.751 32.172 31.700 -0.465 0.000 0.881 382 L N 5.319 126.238 121.223 -0.507 0.000 2.399 382 L HA 0.267 4.606 4.340 -0.001 0.000 0.266 382 L C -0.686 175.937 176.870 -0.412 0.000 1.114 382 L CA -2.110 52.480 54.840 -0.418 0.000 0.804 382 L CB 0.760 42.517 42.059 -0.503 0.000 1.146 382 L HN 0.246 nan 8.230 nan 0.000 0.451 383 P HA -0.177 nan 4.420 nan 0.000 0.220 383 P C 1.239 178.371 177.300 -0.280 0.000 1.144 383 P CA 1.253 64.163 63.100 -0.316 0.000 0.800 383 P CB 0.052 31.662 31.700 -0.150 0.000 0.772 384 S N -0.773 114.779 115.700 -0.246 0.000 2.507 384 S HA -0.100 4.370 4.470 -0.001 0.000 0.235 384 S C 1.825 176.255 174.600 -0.284 0.000 0.988 384 S CA 0.417 58.497 58.200 -0.200 0.000 0.944 384 S CB -1.367 61.738 63.200 -0.158 0.000 0.762 384 S HN 0.029 nan 8.310 nan 0.000 0.526 385 L N 1.893 122.894 121.223 -0.369 0.000 2.275 385 L HA 0.082 4.421 4.340 -0.001 0.000 0.215 385 L C 1.920 178.679 176.870 -0.185 0.000 1.119 385 L CA 1.597 56.240 54.840 -0.328 0.000 0.790 385 L CB -0.935 40.853 42.059 -0.451 0.000 0.919 385 L HN 0.419 nan 8.230 nan 0.000 0.443 386 H N -2.270 116.621 119.070 -0.299 0.000 2.567 386 H HA -0.062 4.494 4.556 -0.001 0.000 0.276 386 H C 2.215 177.239 175.328 -0.507 0.000 1.016 386 H CA 0.450 56.212 56.048 -0.476 0.000 1.186 386 H CB 0.361 29.752 29.762 -0.618 0.000 1.351 386 H HN 0.293 nan 8.280 nan 0.000 0.605 387 V N 0.330 120.101 119.914 -0.238 0.000 2.490 387 V HA -0.267 3.852 4.120 -0.001 0.000 0.250 387 V C 1.591 177.548 176.094 -0.229 0.000 1.061 387 V CA 1.630 63.789 62.300 -0.235 0.000 1.064 387 V CB -0.529 31.089 31.823 -0.342 0.000 0.670 387 V HN 0.312 nan 8.190 nan 0.000 0.461 388 F N 0.395 120.308 119.950 -0.061 0.000 2.234 388 F HA -0.119 4.407 4.527 -0.000 0.000 0.299 388 F C 2.467 178.236 175.800 -0.052 0.000 1.087 388 F CA 1.822 59.805 58.000 -0.029 0.000 1.340 388 F CB -0.541 38.444 39.000 -0.025 0.000 1.031 388 F HN 0.259 nan 8.300 nan 0.000 0.500 389 Q N -1.392 118.415 119.800 0.012 0.000 2.107 389 Q HA -0.109 4.230 4.340 -0.001 0.000 0.195 389 Q C 1.980 177.996 176.000 0.027 0.000 0.964 389 Q CA 0.964 56.738 55.803 -0.048 0.000 0.833 389 Q CB -0.486 28.112 28.738 -0.234 0.000 0.910 389 Q HN 0.303 nan 8.270 nan 0.000 0.465 390 Y N 0.874 121.157 120.300 -0.029 0.000 2.365 390 Y HA -0.177 4.372 4.550 -0.001 0.000 0.287 390 Y C 2.347 178.221 175.900 -0.044 0.000 1.162 390 Y CA 0.721 58.788 58.100 -0.056 0.000 1.260 390 Y CB -1.214 37.199 38.460 -0.077 0.000 0.976 390 Y HN 0.081 nan 8.280 nan 0.000 0.548 391 V N -2.663 117.313 119.914 0.104 0.000 2.759 391 V HA -0.175 3.944 4.120 -0.001 0.000 0.256 391 V C 1.790 177.894 176.094 0.016 0.000 1.080 391 V CA 1.915 64.233 62.300 0.031 0.000 1.101 391 V CB -0.302 31.511 31.823 -0.016 0.000 0.698 391 V HN 0.174 nan 8.190 nan 0.000 0.477 392 D N 1.593 122.020 120.400 0.045 0.000 2.085 392 D HA -0.095 4.545 4.640 -0.001 0.000 0.199 392 D C 2.497 178.820 176.300 0.038 0.000 0.981 392 D CA 2.577 56.597 54.000 0.034 0.000 0.834 392 D CB -0.217 40.613 40.800 0.050 0.000 0.992 392 D HN 0.728 nan 8.370 nan 0.000 0.457 393 T N -2.350 112.242 114.554 0.064 0.000 2.983 393 T HA 0.397 4.746 4.350 -0.001 0.000 0.250 393 T C 1.157 175.869 174.700 0.020 0.000 1.037 393 T CA 0.751 62.880 62.100 0.050 0.000 1.142 393 T CB 0.672 69.577 68.868 0.062 0.000 0.876 393 T HN 0.353 nan 8.240 nan 0.000 0.455 394 G N 0.742 109.543 108.800 0.002 0.000 2.555 394 G HA2 0.048 4.007 3.960 -0.001 0.000 0.686 394 G HA3 0.048 4.007 3.960 -0.001 0.000 0.686 394 G C -0.452 174.275 174.900 -0.287 0.000 1.275 394 G CA -0.646 44.409 45.100 -0.075 0.000 0.871 394 G HN 0.543 nan 8.290 nan 0.000 0.603 395 T N 3.512 117.802 114.554 -0.439 0.000 2.800 395 T HA 0.368 4.718 4.350 -0.001 0.000 0.283 395 T C -1.317 172.903 174.700 -0.799 0.000 0.999 395 T CA 0.790 62.419 62.100 -0.785 0.000 1.176 395 T CB 0.527 69.048 68.868 -0.579 0.000 0.973 395 T HN 0.663 nan 8.240 nan 0.000 0.519 396 P HA 0.211 nan 4.420 nan 0.000 0.275 396 P C -0.034 176.944 177.300 -0.536 0.000 1.228 396 P CA -0.387 62.435 63.100 -0.464 0.000 0.786 396 P CB 0.755 32.300 31.700 -0.257 0.000 0.927 397 F N 1.314 121.205 119.950 -0.098 0.000 2.289 397 F HA 0.319 4.845 4.527 -0.001 0.000 0.280 397 F C 1.698 177.467 175.800 -0.051 0.000 1.045 397 F CA 1.716 59.676 58.000 -0.068 0.000 1.236 397 F CB -0.474 38.501 39.000 -0.043 0.000 1.116 397 F HN 0.396 nan 8.300 nan 0.000 0.550 398 K N 0.000 120.503 120.400 0.171 0.000 2.780 398 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 398 K CA 0.000 nan 56.287 nan 0.000 0.838 398 K CB 0.000 nan 32.500 nan 0.000 1.064 398 K HN 0.000 nan 8.250 nan 0.000 0.543