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 1xub_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHNYVIIDAF ASVPLEGNPV AVFFDADDLP PAQMQRIARE MNLSESTFVL DATA SEQUENCE KPRNGGDALI RIFTPVNELP FAGAPLLGTA IALGAHTDNH RLYLETQMGT DATA SEQUENCE IAFELERQNG SVIAASMDQP IPTWTALGRD AELLKALGIS DSTFPIEIYH DATA SEQUENCE NGPRHVFVGL PSIDALSALH PDHRALSNFH DMAINCFAGA GRRWRSRMFS DATA SEQUENCE PAYGVVEDAA TGSAAGPLAI HLARHGQIEF GQPVEILQGV EIGRPSLMFA DATA SEQUENCE KAEGRAEQLT RVEVSGNGVT FGRGTIVL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.203 176.300 -0.162 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.089 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 H N 0.225 119.414 119.070 0.198 0.000 2.690 2 H HA 0.524 5.080 4.556 0.000 0.000 0.368 2 H C -0.952 174.564 175.328 0.313 0.000 1.150 2 H CA -0.939 55.272 56.048 0.272 0.000 1.174 2 H CB 1.562 31.536 29.762 0.353 0.000 1.684 2 H HN 0.442 nan 8.280 nan 0.000 0.538 3 N N 1.605 120.567 118.700 0.436 0.000 2.524 3 N HA 0.156 4.896 4.740 0.000 0.000 0.283 3 N C -1.021 174.694 175.510 0.341 0.000 1.142 3 N CA -0.226 53.018 53.050 0.324 0.000 0.984 3 N CB 1.270 39.923 38.487 0.277 0.000 1.155 3 N HN 0.552 nan 8.380 nan 0.000 0.467 4 Y N -2.371 117.936 120.300 0.013 0.000 2.615 4 Y HA 0.772 5.323 4.550 0.001 0.000 0.341 4 Y C -1.316 174.479 175.900 -0.175 0.000 1.089 4 Y CA -1.121 56.763 58.100 -0.360 0.000 1.049 4 Y CB 0.940 38.767 38.460 -1.055 0.000 1.296 4 Y HN 0.115 nan 8.280 nan 0.000 0.470 5 V N 3.802 123.606 119.914 -0.184 0.000 2.686 5 V HA 0.387 4.507 4.120 0.000 0.000 0.306 5 V C -0.810 175.247 176.094 -0.061 0.000 1.065 5 V CA -0.806 61.429 62.300 -0.108 0.000 0.894 5 V CB 1.899 33.733 31.823 0.020 0.000 1.004 5 V HN 0.637 nan 8.190 nan 0.000 0.424 6 I N 5.569 126.155 120.570 0.026 0.000 2.315 6 I HA 0.442 4.612 4.170 0.000 0.000 0.291 6 I C -0.386 175.771 176.117 0.067 0.000 1.006 6 I CA -0.299 61.048 61.300 0.080 0.000 1.265 6 I CB 1.299 39.446 38.000 0.245 0.000 1.387 6 I HN 0.324 nan 8.210 nan 0.000 0.475 7 I N 5.243 125.819 120.570 0.011 0.000 2.433 7 I HA 0.275 4.445 4.170 0.000 0.000 0.292 7 I C -0.156 175.962 176.117 0.002 0.000 1.001 7 I CA -0.664 60.636 61.300 0.000 0.000 1.119 7 I CB 1.779 39.745 38.000 -0.058 0.000 1.289 7 I HN 0.372 nan 8.210 nan 0.000 0.438 8 D N 5.686 126.101 120.400 0.025 0.000 2.365 8 D HA 0.399 5.040 4.640 0.000 0.000 0.237 8 D C 0.313 176.609 176.300 -0.006 0.000 1.190 8 D CA -0.005 54.002 54.000 0.011 0.000 0.867 8 D CB 1.574 42.392 40.800 0.031 0.000 1.050 8 D HN 0.575 nan 8.370 nan 0.000 0.491 9 A N 2.040 124.847 122.820 -0.022 0.000 2.354 9 A HA 0.445 4.765 4.320 0.000 0.000 0.269 9 A C 0.120 177.733 177.584 0.049 0.000 1.109 9 A CA -0.328 51.648 52.037 -0.101 0.000 0.800 9 A CB -0.005 18.907 19.000 -0.148 0.000 1.045 9 A HN 0.547 nan 8.150 nan 0.000 0.489 10 F N -1.454 118.514 119.950 0.029 0.000 3.043 10 F HA -0.131 4.396 4.527 0.000 0.000 0.290 10 F C 0.687 176.507 175.800 0.034 0.000 0.844 10 F CA 1.106 59.129 58.000 0.037 0.000 1.184 10 F CB -1.767 37.238 39.000 0.009 0.000 1.246 10 F HN 1.154 nan 8.300 nan 0.000 0.536 11 A N -0.476 122.426 122.820 0.136 0.000 2.572 11 A HA 0.789 5.109 4.320 0.000 0.000 0.295 11 A C 0.593 178.221 177.584 0.074 0.000 1.072 11 A CA 0.091 52.190 52.037 0.103 0.000 0.691 11 A CB 1.235 20.281 19.000 0.077 0.000 1.291 11 A HN 0.614 nan 8.150 nan 0.000 0.404 12 S N -0.461 115.282 115.700 0.073 0.000 2.559 12 S HA 0.385 4.855 4.470 0.000 0.000 0.226 12 S C 0.015 174.646 174.600 0.050 0.000 1.000 12 S CA 0.198 58.431 58.200 0.056 0.000 0.948 12 S CB -0.027 63.206 63.200 0.056 0.000 0.870 12 S HN 0.806 nan 8.310 nan 0.000 0.497 13 V N 3.266 123.213 119.914 0.055 0.000 2.540 13 V HA 0.528 4.648 4.120 0.000 0.000 0.302 13 V C -2.733 173.404 176.094 0.072 0.000 1.035 13 V CA -2.268 60.065 62.300 0.056 0.000 0.873 13 V CB 1.758 33.611 31.823 0.049 0.000 0.992 13 V HN 0.101 nan 8.190 nan 0.000 0.428 14 P HA 0.341 nan 4.420 nan 0.000 0.269 14 P C 0.544 177.914 177.300 0.116 0.000 1.209 14 P CA 0.144 63.341 63.100 0.162 0.000 0.776 14 P CB 0.342 32.189 31.700 0.245 0.000 0.876 15 L N -2.037 119.215 121.223 0.048 0.000 5.044 15 L HA -0.231 4.109 4.340 0.000 0.000 0.412 15 L C 0.451 177.306 176.870 -0.025 0.000 0.971 15 L CA 0.918 55.732 54.840 -0.043 0.000 1.411 15 L CB -1.548 40.512 42.059 0.002 0.000 1.884 15 L HN 0.488 nan 8.230 nan 0.000 0.631 16 E N -0.334 119.868 120.200 0.004 0.000 2.281 16 E HA 0.639 4.989 4.350 0.000 0.000 0.257 16 E C 0.885 177.495 176.600 0.017 0.000 0.971 16 E CA -0.174 56.233 56.400 0.012 0.000 0.839 16 E CB 1.474 31.192 29.700 0.031 0.000 1.238 16 E HN 0.126 nan 8.360 nan 0.000 0.412 17 G N 1.647 110.468 108.800 0.034 0.000 2.601 17 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 17 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 17 G C -0.367 174.554 174.900 0.035 0.000 1.294 17 G CA -0.143 44.996 45.100 0.065 0.000 0.912 17 G HN 0.536 nan 8.290 nan 0.000 0.574 18 N N 1.468 120.204 118.700 0.059 0.000 2.524 18 N HA 0.522 5.262 4.740 0.000 0.000 0.261 18 N C -2.877 172.634 175.510 0.002 0.000 0.998 18 N CA -1.405 51.666 53.050 0.034 0.000 0.915 18 N CB 2.029 40.569 38.487 0.089 0.000 1.187 18 N HN 0.227 nan 8.380 nan 0.000 0.507 19 P HA 0.083 nan 4.420 nan 0.000 0.271 19 P C -0.787 176.491 177.300 -0.037 0.000 1.216 19 P CA -0.214 62.856 63.100 -0.049 0.000 0.776 19 P CB 1.326 32.969 31.700 -0.094 0.000 0.881 20 V N 2.178 122.065 119.914 -0.045 0.000 2.760 20 V HA 0.740 4.860 4.120 0.000 0.000 0.309 20 V C -1.032 175.009 176.094 -0.088 0.000 1.077 20 V CA -0.973 61.290 62.300 -0.062 0.000 0.910 20 V CB 1.818 33.593 31.823 -0.080 0.000 1.008 20 V HN 0.639 nan 8.190 nan 0.000 0.424 21 A N 5.896 128.650 122.820 -0.110 0.000 2.289 21 A HA 0.772 5.092 4.320 0.000 0.000 0.298 21 A C -0.734 176.639 177.584 -0.350 0.000 1.208 21 A CA -0.404 51.504 52.037 -0.215 0.000 0.845 21 A CB 1.091 19.968 19.000 -0.205 0.000 1.125 21 A HN 1.122 nan 8.150 nan 0.000 0.517 22 V N 3.348 122.962 119.914 -0.501 0.000 2.378 22 V HA 0.371 4.491 4.120 0.000 0.000 0.288 22 V C -1.018 174.530 176.094 -0.911 0.000 1.016 22 V CA -0.192 61.742 62.300 -0.609 0.000 0.840 22 V CB 0.621 32.113 31.823 -0.553 0.000 0.994 22 V HN 0.715 nan 8.190 nan 0.000 0.431 23 F N 4.693 124.234 119.950 -0.682 0.000 2.404 23 F HA 0.636 5.163 4.527 -0.000 0.000 0.354 23 F C 0.081 175.614 175.800 -0.445 0.000 1.122 23 F CA -0.436 57.262 58.000 -0.505 0.000 1.080 23 F CB 1.040 39.725 39.000 -0.524 0.000 1.131 23 F HN 0.308 nan 8.300 nan 0.000 0.471 24 F N 1.656 121.685 119.950 0.131 0.000 2.370 24 F HA 0.259 4.786 4.527 0.001 0.000 0.324 24 F C 0.614 176.530 175.800 0.193 0.000 1.116 24 F CA -1.075 57.006 58.000 0.136 0.000 1.123 24 F CB 0.433 39.524 39.000 0.151 0.000 1.238 24 F HN 0.467 nan 8.300 nan 0.000 0.536 25 D N 0.685 121.319 120.400 0.389 0.000 2.697 25 D HA -0.190 4.450 4.640 0.000 0.000 0.238 25 D C 0.564 177.037 176.300 0.289 0.000 1.152 25 D CA 0.846 55.031 54.000 0.309 0.000 0.666 25 D CB -0.952 40.035 40.800 0.312 0.000 1.037 25 D HN 0.652 nan 8.370 nan 0.000 0.423 26 A N -0.103 122.829 122.820 0.186 0.000 2.307 26 A HA 0.004 4.324 4.320 0.000 0.000 0.218 26 A C 1.696 179.349 177.584 0.116 0.000 1.228 26 A CA -0.025 52.064 52.037 0.085 0.000 0.857 26 A CB 0.314 19.404 19.000 0.149 0.000 0.897 26 A HN 0.210 nan 8.150 nan 0.000 0.495 27 D N 1.327 121.813 120.400 0.143 0.000 2.263 27 D HA -0.164 4.476 4.640 0.000 0.000 0.208 27 D C 0.621 176.974 176.300 0.088 0.000 0.971 27 D CA 1.411 55.473 54.000 0.104 0.000 0.867 27 D CB -0.074 40.786 40.800 0.100 0.000 0.929 27 D HN 0.733 nan 8.370 nan 0.000 0.492 28 D N 0.405 120.883 120.400 0.131 0.000 2.340 28 D HA -0.053 4.587 4.640 0.000 0.000 0.220 28 D C 0.666 177.014 176.300 0.079 0.000 1.039 28 D CA -0.023 54.038 54.000 0.102 0.000 0.866 28 D CB 0.002 40.871 40.800 0.114 0.000 0.913 28 D HN 0.191 nan 8.370 nan 0.000 0.523 29 L N 1.580 122.837 121.223 0.055 0.000 2.265 29 L HA 0.372 4.712 4.340 0.000 0.000 0.289 29 L C -2.273 174.533 176.870 -0.107 0.000 1.033 29 L CA -1.982 52.834 54.840 -0.040 0.000 0.814 29 L CB 1.459 43.437 42.059 -0.135 0.000 1.203 29 L HN -0.299 nan 8.230 nan 0.000 0.423 30 P HA 0.107 nan 4.420 nan 0.000 0.270 30 P C -2.008 175.181 177.300 -0.185 0.000 1.223 30 P CA -1.177 61.860 63.100 -0.104 0.000 0.785 30 P CB 0.083 31.738 31.700 -0.074 0.000 0.923 31 P HA -0.190 nan 4.420 nan 0.000 0.218 31 P C 1.110 178.266 177.300 -0.240 0.000 1.149 31 P CA 1.638 64.645 63.100 -0.154 0.000 0.817 31 P CB -0.411 31.308 31.700 0.031 0.000 0.785 32 A N -0.100 122.626 122.820 -0.156 0.000 1.933 32 A HA -0.244 4.076 4.320 0.000 0.000 0.218 32 A C 2.462 179.902 177.584 -0.240 0.000 1.175 32 A CA 1.952 53.896 52.037 -0.156 0.000 0.628 32 A CB -1.381 17.564 19.000 -0.092 0.000 0.814 32 A HN 0.132 nan 8.150 nan 0.000 0.444 33 Q N -0.637 119.006 119.800 -0.261 0.000 2.079 33 Q HA -0.059 4.282 4.340 0.000 0.000 0.200 33 Q C 2.044 177.752 176.000 -0.487 0.000 0.974 33 Q CA 1.867 57.495 55.803 -0.292 0.000 0.840 33 Q CB -0.373 28.239 28.738 -0.211 0.000 0.898 33 Q HN 0.708 nan 8.270 nan 0.000 0.430 34 M N -0.576 118.562 119.600 -0.770 0.000 2.108 34 M HA -0.244 4.236 4.480 0.000 0.000 0.261 34 M C 2.178 177.775 176.300 -1.171 0.000 1.066 34 M CA 1.842 56.288 55.300 -1.423 0.000 1.107 34 M CB -0.249 31.154 32.600 -1.995 0.000 1.356 34 M HN 0.194 nan 8.290 nan 0.000 0.406 35 Q N 0.746 119.967 119.800 -0.966 0.000 2.079 35 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 35 Q C 1.825 177.654 176.000 -0.284 0.000 0.974 35 Q CA 1.813 57.286 55.803 -0.550 0.000 0.840 35 Q CB -0.112 28.490 28.738 -0.226 0.000 0.898 35 Q HN 0.363 nan 8.270 nan 0.000 0.430 36 R N -0.432 119.910 120.500 -0.264 0.000 2.091 36 R HA -0.098 4.242 4.340 0.000 0.000 0.238 36 R C 2.314 178.521 176.300 -0.155 0.000 1.136 36 R CA 1.714 57.714 56.100 -0.167 0.000 0.959 36 R CB -0.426 29.786 30.300 -0.147 0.000 0.856 36 R HN 0.341 nan 8.270 nan 0.000 0.437 37 I N 0.194 120.631 120.570 -0.222 0.000 2.286 37 I HA -0.199 3.971 4.170 0.000 0.000 0.245 37 I C 2.537 178.588 176.117 -0.108 0.000 1.104 37 I CA 0.986 62.168 61.300 -0.196 0.000 1.397 37 I CB -0.314 37.491 38.000 -0.324 0.000 1.072 37 I HN 0.195 nan 8.210 nan 0.000 0.417 38 A N 0.866 123.647 122.820 -0.066 0.000 1.902 38 A HA -0.252 4.068 4.320 0.000 0.000 0.217 38 A C 2.442 180.040 177.584 0.024 0.000 1.181 38 A CA 1.780 53.846 52.037 0.048 0.000 0.623 38 A CB -0.648 18.439 19.000 0.144 0.000 0.818 38 A HN 0.369 nan 8.150 nan 0.000 0.443 39 R N -0.262 120.231 120.500 -0.012 0.000 2.081 39 R HA -0.205 4.135 4.340 0.000 0.000 0.235 39 R C 2.105 178.401 176.300 -0.006 0.000 1.131 39 R CA 1.928 58.026 56.100 -0.003 0.000 0.960 39 R CB -0.272 30.018 30.300 -0.015 0.000 0.856 39 R HN 0.542 nan 8.270 nan 0.000 0.436 40 E N 0.329 120.515 120.200 -0.022 0.000 2.058 40 E HA -0.198 4.152 4.350 0.000 0.000 0.194 40 E C 1.884 178.483 176.600 -0.002 0.000 0.997 40 E CA 1.873 58.263 56.400 -0.016 0.000 0.801 40 E CB -0.037 29.645 29.700 -0.031 0.000 0.746 40 E HN 0.250 nan 8.360 nan 0.000 0.450 41 M N -0.059 119.543 119.600 0.003 0.000 2.175 41 M HA -0.027 4.453 4.480 0.000 0.000 0.264 41 M C 1.230 177.539 176.300 0.015 0.000 1.063 41 M CA 1.291 56.598 55.300 0.012 0.000 1.119 41 M CB -1.198 31.424 32.600 0.038 0.000 1.377 41 M HN 0.223 nan 8.290 nan 0.000 0.415 42 N N 0.112 118.824 118.700 0.020 0.000 2.753 42 N HA -0.158 4.582 4.740 0.000 0.000 0.251 42 N C -0.632 174.888 175.510 0.018 0.000 1.097 42 N CA 0.355 53.417 53.050 0.020 0.000 0.786 42 N CB -1.248 37.248 38.487 0.014 0.000 1.137 42 N HN 0.322 nan 8.380 nan 0.000 0.566 43 L N 0.008 121.242 121.223 0.019 0.000 2.472 43 L HA 0.136 4.476 4.340 0.000 0.000 0.260 43 L C 2.034 178.915 176.870 0.019 0.000 1.209 43 L CA 0.341 55.186 54.840 0.009 0.000 0.817 43 L CB 0.497 42.556 42.059 -0.001 0.000 1.106 43 L HN 0.303 nan 8.230 nan 0.000 0.479 44 S N -0.040 115.665 115.700 0.009 0.000 2.400 44 S HA -0.117 4.353 4.470 0.000 0.000 0.232 44 S C 0.371 174.984 174.600 0.021 0.000 1.025 44 S CA 0.869 59.078 58.200 0.015 0.000 0.993 44 S CB -0.097 63.108 63.200 0.008 0.000 0.808 44 S HN 0.705 nan 8.310 nan 0.000 0.478 45 E N -0.412 119.800 120.200 0.018 0.000 2.390 45 E HA 0.680 5.030 4.350 0.000 0.000 0.277 45 E C -1.534 175.090 176.600 0.039 0.000 0.939 45 E CA -0.434 55.991 56.400 0.040 0.000 0.769 45 E CB 2.355 32.059 29.700 0.007 0.000 1.251 45 E HN 0.097 nan 8.360 nan 0.000 0.450 46 S N 0.544 116.302 115.700 0.097 0.000 2.503 46 S HA 0.755 5.226 4.470 0.000 0.000 0.301 46 S C -0.712 173.904 174.600 0.027 0.000 1.087 46 S CA -0.868 57.361 58.200 0.048 0.000 1.042 46 S CB 1.369 64.638 63.200 0.116 0.000 1.043 46 S HN 0.560 nan 8.310 nan 0.000 0.489 47 T N -0.203 114.236 114.554 -0.191 0.000 2.932 47 T HA 0.824 5.174 4.350 0.000 0.000 0.289 47 T C -1.081 173.307 174.700 -0.520 0.000 1.039 47 T CA -0.642 61.363 62.100 -0.159 0.000 1.024 47 T CB 0.657 69.465 68.868 -0.100 0.000 1.090 47 T HN 0.310 nan 8.240 nan 0.000 0.496 48 F N 0.439 120.448 119.950 0.099 0.000 2.539 48 F HA 0.559 5.085 4.527 -0.001 0.000 0.318 48 F C -0.488 175.334 175.800 0.037 0.000 1.135 48 F CA -1.128 56.909 58.000 0.062 0.000 0.915 48 F CB 2.395 41.426 39.000 0.052 0.000 1.176 48 F HN 0.414 nan 8.300 nan 0.000 0.440 49 V N 5.336 125.328 119.914 0.129 0.000 2.383 49 V HA 0.490 4.610 4.120 0.000 0.000 0.275 49 V C -0.131 176.060 176.094 0.161 0.000 1.036 49 V CA -0.479 61.891 62.300 0.117 0.000 0.889 49 V CB 1.132 33.022 31.823 0.111 0.000 0.985 49 V HN 0.570 nan 8.190 nan 0.000 0.459 50 L N 3.972 125.280 121.223 0.142 0.000 2.323 50 L HA 0.585 4.925 4.340 0.000 0.000 0.265 50 L C 0.192 177.128 176.870 0.110 0.000 1.012 50 L CA -1.011 53.906 54.840 0.128 0.000 0.820 50 L CB 1.976 44.106 42.059 0.118 0.000 1.334 50 L HN 0.454 nan 8.230 nan 0.000 0.427 51 K N 2.118 122.577 120.400 0.097 0.000 2.414 51 K HA 0.145 4.465 4.320 0.000 0.000 0.272 51 K C -2.279 174.366 176.600 0.075 0.000 0.993 51 K CA -1.211 55.126 56.287 0.083 0.000 0.964 51 K CB 0.070 32.613 32.500 0.072 0.000 0.925 51 K HN 0.285 nan 8.250 nan 0.000 0.487 52 P HA 0.105 nan 4.420 nan 0.000 0.274 52 P C -0.640 176.692 177.300 0.053 0.000 1.231 52 P CA -0.157 62.983 63.100 0.066 0.000 0.790 52 P CB 0.887 32.627 31.700 0.067 0.000 0.951 53 R N 0.981 121.510 120.500 0.050 0.000 2.487 53 R HA 0.215 4.555 4.340 0.000 0.000 0.272 53 R C 0.143 176.462 176.300 0.031 0.000 0.928 53 R CA 0.182 56.306 56.100 0.039 0.000 1.077 53 R CB 0.235 30.559 30.300 0.040 0.000 1.265 53 R HN 0.493 nan 8.270 nan 0.000 0.537 54 N N -0.603 118.116 118.700 0.031 0.000 2.547 54 N HA 0.158 4.898 4.740 0.000 0.000 0.285 54 N C -0.032 175.484 175.510 0.010 0.000 1.600 54 N CA 0.322 53.384 53.050 0.020 0.000 0.872 54 N CB 2.023 40.524 38.487 0.024 0.000 1.412 54 N HN 0.191 nan 8.380 nan 0.000 0.489 55 G N -0.680 108.125 108.800 0.009 0.000 2.176 55 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 55 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 55 G C 0.582 175.476 174.900 -0.011 0.000 0.979 55 G CA -0.138 44.956 45.100 -0.011 0.000 0.641 55 G HN 0.556 nan 8.290 nan 0.000 0.530 56 G N -0.727 108.094 108.800 0.034 0.000 2.535 56 G HA2 0.465 4.425 3.960 0.000 0.000 0.282 56 G HA3 0.465 4.425 3.960 0.000 0.000 0.282 56 G C 0.560 175.526 174.900 0.110 0.000 1.350 56 G CA 0.585 45.741 45.100 0.094 0.000 1.039 56 G HN 0.072 nan 8.290 nan 0.000 0.509 57 D N -0.320 120.176 120.400 0.161 0.000 2.271 57 D HA 0.291 4.931 4.640 0.000 0.000 0.206 57 D C 1.023 177.384 176.300 0.101 0.000 0.967 57 D CA 1.376 55.451 54.000 0.126 0.000 0.867 57 D CB 0.542 41.424 40.800 0.136 0.000 0.960 57 D HN 0.499 nan 8.370 nan 0.000 0.509 58 A N 0.093 122.975 122.820 0.104 0.000 2.608 58 A HA 0.488 4.808 4.320 0.000 0.000 0.292 58 A C -1.977 175.664 177.584 0.096 0.000 1.066 58 A CA -0.698 51.395 52.037 0.094 0.000 0.676 58 A CB 1.146 20.198 19.000 0.086 0.000 1.277 58 A HN 0.047 nan 8.150 nan 0.000 0.413 59 L N 2.027 123.306 121.223 0.094 0.000 2.295 59 L HA 0.750 5.090 4.340 0.000 0.000 0.285 59 L C -1.165 175.765 176.870 0.100 0.000 1.035 59 L CA -0.390 54.507 54.840 0.095 0.000 0.806 59 L CB 0.973 43.085 42.059 0.088 0.000 1.214 59 L HN 0.508 nan 8.230 nan 0.000 0.426 60 I N 5.393 126.021 120.570 0.097 0.000 2.362 60 I HA 0.458 4.628 4.170 0.000 0.000 0.289 60 I C 0.040 176.223 176.117 0.109 0.000 0.994 60 I CA -0.404 60.953 61.300 0.096 0.000 1.158 60 I CB 1.271 39.304 38.000 0.055 0.000 1.315 60 I HN 0.650 nan 8.210 nan 0.000 0.451 61 R N 6.241 126.849 120.500 0.180 0.000 2.407 61 R HA 0.744 5.084 4.340 0.000 0.000 0.303 61 R C -0.735 175.690 176.300 0.208 0.000 0.981 61 R CA -0.713 55.487 56.100 0.166 0.000 0.905 61 R CB 2.135 32.608 30.300 0.289 0.000 1.099 61 R HN 0.486 nan 8.270 nan 0.000 0.459 62 I N 3.339 123.868 120.570 -0.067 0.000 2.389 62 I HA 0.368 4.538 4.170 0.000 0.000 0.288 62 I C -0.890 175.060 176.117 -0.279 0.000 0.999 62 I CA -0.499 60.773 61.300 -0.047 0.000 1.129 62 I CB 1.088 39.035 38.000 -0.087 0.000 1.288 62 I HN 0.377 nan 8.210 nan 0.000 0.444 63 F N 3.232 123.248 119.950 0.111 0.000 2.529 63 F HA 0.412 4.939 4.527 -0.001 0.000 0.320 63 F C 0.865 176.698 175.800 0.054 0.000 1.118 63 F CA -0.748 57.304 58.000 0.087 0.000 0.915 63 F CB 2.208 41.289 39.000 0.136 0.000 1.161 63 F HN 0.445 nan 8.300 nan 0.000 0.445 64 T N -0.441 114.211 114.554 0.163 0.000 2.732 64 T HA 0.232 4.582 4.350 0.000 0.000 0.287 64 T C -2.017 172.772 174.700 0.150 0.000 0.993 64 T CA -1.559 60.611 62.100 0.117 0.000 0.966 64 T CB 0.984 69.886 68.868 0.056 0.000 1.047 64 T HN 0.293 nan 8.240 nan 0.000 0.527 65 P HA 0.048 nan 4.420 nan 0.000 0.225 65 P C 1.099 178.441 177.300 0.071 0.000 1.148 65 P CA 0.323 63.467 63.100 0.074 0.000 0.779 65 P CB -0.015 31.713 31.700 0.048 0.000 0.780 66 V N -1.526 118.438 119.914 0.083 0.000 2.908 66 V HA 0.130 4.250 4.120 0.000 0.000 0.240 66 V C 0.926 177.079 176.094 0.098 0.000 1.117 66 V CA 0.824 63.167 62.300 0.072 0.000 1.133 66 V CB -0.291 31.565 31.823 0.055 0.000 0.857 66 V HN 0.201 nan 8.190 nan 0.000 0.478 67 N N -0.108 118.661 118.700 0.114 0.000 2.610 67 N HA 0.297 5.037 4.740 0.000 0.000 0.264 67 N C -1.025 174.521 175.510 0.060 0.000 1.348 67 N CA -0.654 52.457 53.050 0.101 0.000 0.819 67 N CB 2.674 41.187 38.487 0.044 0.000 1.521 67 N HN 0.181 nan 8.380 nan 0.000 0.497 68 E N 0.780 120.935 120.200 -0.075 0.000 2.338 68 E HA 0.282 4.632 4.350 0.000 0.000 0.272 68 E C -0.831 175.612 176.600 -0.261 0.000 1.029 68 E CA -0.441 55.694 56.400 -0.443 0.000 0.872 68 E CB 0.795 30.142 29.700 -0.590 0.000 1.015 68 E HN 0.355 nan 8.360 nan 0.000 0.417 69 L N 6.395 127.452 121.223 -0.276 0.000 2.325 69 L HA 0.354 4.694 4.340 0.000 0.000 0.278 69 L C -1.482 175.321 176.870 -0.112 0.000 1.023 69 L CA -1.858 52.890 54.840 -0.153 0.000 0.811 69 L CB 1.625 43.598 42.059 -0.143 0.000 1.249 69 L HN 0.590 nan 8.230 nan 0.000 0.431 70 P HA -0.054 nan 4.420 nan 0.000 0.222 70 P C -0.244 177.138 177.300 0.137 0.000 1.153 70 P CA 0.979 64.102 63.100 0.037 0.000 0.798 70 P CB 0.419 32.155 31.700 0.061 0.000 0.796 71 F N -0.087 119.837 119.950 -0.042 0.000 2.650 71 F HA 0.599 5.126 4.527 -0.000 0.000 0.310 71 F C -2.133 173.657 175.800 -0.017 0.000 1.112 71 F CA -1.173 56.820 58.000 -0.013 0.000 0.986 71 F CB 1.568 40.562 39.000 -0.010 0.000 1.285 71 F HN -0.009 nan 8.300 nan 0.000 0.440 72 A N 2.838 125.069 122.820 -0.981 0.000 2.532 72 A HA 0.577 4.897 4.320 0.000 0.000 0.296 72 A C 0.010 177.098 177.584 -0.826 0.000 1.058 72 A CA -0.152 51.422 52.037 -0.773 0.000 0.729 72 A CB 0.953 19.756 19.000 -0.328 0.000 1.285 72 A HN 1.460 nan 8.150 nan 0.000 0.396 73 G N 1.127 109.581 108.800 -0.577 0.000 2.424 73 G HA2 0.218 4.178 3.960 0.000 0.000 0.214 73 G HA3 0.218 4.178 3.960 0.000 0.000 0.214 73 G C 1.593 176.516 174.900 0.038 0.000 1.202 73 G CA 1.486 46.464 45.100 -0.204 0.000 0.793 73 G HN 1.614 nan 8.290 nan 0.000 0.534 74 A N 1.611 124.513 122.820 0.136 0.000 1.902 74 A HA 0.051 4.371 4.320 0.000 0.000 0.217 74 A C 0.755 178.326 177.584 -0.021 0.000 1.181 74 A CA 2.121 54.255 52.037 0.162 0.000 0.623 74 A CB -1.201 17.957 19.000 0.263 0.000 0.818 74 A HN 0.387 nan 8.150 nan 0.000 0.443 75 P HA -0.099 nan 4.420 nan 0.000 0.217 75 P C 1.466 178.705 177.300 -0.102 0.000 1.150 75 P CA 0.779 63.828 63.100 -0.085 0.000 0.832 75 P CB -0.115 31.533 31.700 -0.087 0.000 0.787 76 L N -1.611 119.565 121.223 -0.078 0.000 2.109 76 L HA -0.130 4.210 4.340 0.000 0.000 0.207 76 L C 2.383 179.197 176.870 -0.093 0.000 1.086 76 L CA 0.833 55.656 54.840 -0.028 0.000 0.760 76 L CB -0.898 41.259 42.059 0.163 0.000 0.910 76 L HN -0.022 nan 8.230 nan 0.000 0.437 77 L N 0.154 121.378 121.223 0.002 0.000 2.012 77 L HA -0.123 4.217 4.340 0.000 0.000 0.210 77 L C 2.351 179.091 176.870 -0.217 0.000 1.073 77 L CA 2.210 57.007 54.840 -0.072 0.000 0.748 77 L CB -0.971 40.932 42.059 -0.259 0.000 0.891 77 L HN 0.150 nan 8.230 nan 0.000 0.431 78 G N -2.170 106.510 108.800 -0.200 0.000 2.422 78 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 78 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 78 G C 1.435 176.215 174.900 -0.200 0.000 1.146 78 G CA 1.143 46.135 45.100 -0.181 0.000 0.769 78 G HN 0.445 nan 8.290 nan 0.000 0.547 79 T N 1.595 116.012 114.554 -0.228 0.000 2.777 79 T HA 0.046 4.396 4.350 0.000 0.000 0.266 79 T C 2.831 177.357 174.700 -0.291 0.000 1.040 79 T CA 1.398 63.349 62.100 -0.249 0.000 1.141 79 T CB -0.335 68.399 68.868 -0.223 0.000 0.868 79 T HN 0.365 nan 8.240 nan 0.000 0.444 80 A N 1.185 123.732 122.820 -0.454 0.000 1.902 80 A HA -0.032 4.288 4.320 0.000 0.000 0.217 80 A C 2.282 179.699 177.584 -0.279 0.000 1.181 80 A CA 1.255 52.974 52.037 -0.529 0.000 0.623 80 A CB -0.796 17.578 19.000 -1.044 0.000 0.818 80 A HN 0.519 nan 8.150 nan 0.000 0.443 81 I N -0.374 120.063 120.570 -0.222 0.000 2.226 81 I HA -0.265 3.905 4.170 0.000 0.000 0.245 81 I C 2.957 179.011 176.117 -0.105 0.000 1.100 81 I CA 1.014 62.234 61.300 -0.133 0.000 1.374 81 I CB -0.298 37.633 38.000 -0.115 0.000 1.057 81 I HN 0.364 nan 8.210 nan 0.000 0.413 82 A N 0.687 123.440 122.820 -0.112 0.000 1.898 82 A HA -0.142 4.178 4.320 0.000 0.000 0.216 82 A C 2.289 179.832 177.584 -0.069 0.000 1.181 82 A CA 1.322 53.326 52.037 -0.054 0.000 0.620 82 A CB -0.806 18.154 19.000 -0.067 0.000 0.819 82 A HN 0.377 nan 8.150 nan 0.000 0.442 83 L N -0.660 120.517 121.223 -0.077 0.000 2.201 83 L HA -0.084 4.256 4.340 0.000 0.000 0.212 83 L C 2.583 179.387 176.870 -0.111 0.000 1.105 83 L CA 0.777 55.558 54.840 -0.098 0.000 0.775 83 L CB -0.415 41.613 42.059 -0.052 0.000 0.913 83 L HN 0.509 nan 8.230 nan 0.000 0.440 84 G N -0.928 107.818 108.800 -0.089 0.000 2.598 84 G HA2 -0.132 3.828 3.960 0.000 0.000 0.215 84 G HA3 -0.132 3.828 3.960 0.000 0.000 0.215 84 G C 1.651 176.543 174.900 -0.014 0.000 1.131 84 G CA 0.604 45.677 45.100 -0.044 0.000 0.785 84 G HN 0.450 nan 8.290 nan 0.000 0.539 85 A N 0.011 122.813 122.820 -0.030 0.000 2.067 85 A HA 0.003 4.323 4.320 0.000 0.000 0.219 85 A C 1.746 179.473 177.584 0.238 0.000 1.158 85 A CA 1.031 53.107 52.037 0.065 0.000 0.661 85 A CB -0.449 18.584 19.000 0.054 0.000 0.801 85 A HN 0.621 nan 8.150 nan 0.000 0.452 86 H N -2.355 116.660 119.070 -0.092 0.000 2.672 86 H HA 0.192 4.748 4.556 0.000 0.000 0.277 86 H C -0.076 175.218 175.328 -0.056 0.000 1.074 86 H CA 0.293 56.278 56.048 -0.105 0.000 1.173 86 H CB 0.610 30.270 29.762 -0.169 0.000 1.558 86 H HN 0.346 nan 8.280 nan 0.000 0.539 87 T N -0.536 114.067 114.554 0.081 0.000 2.896 87 T HA 0.121 4.471 4.350 0.000 0.000 0.297 87 T C -0.252 174.467 174.700 0.032 0.000 1.108 87 T CA -0.599 61.529 62.100 0.045 0.000 1.004 87 T CB 1.944 70.835 68.868 0.039 0.000 1.159 87 T HN 0.008 nan 8.240 nan 0.000 0.499 88 D N 1.296 121.712 120.400 0.027 0.000 2.379 88 D HA 0.237 4.877 4.640 0.000 0.000 0.208 88 D C 0.152 176.475 176.300 0.037 0.000 1.065 88 D CA 0.048 54.065 54.000 0.028 0.000 0.848 88 D CB 0.183 40.996 40.800 0.023 0.000 0.949 88 D HN 0.343 nan 8.370 nan 0.000 0.509 89 N N 0.388 119.105 118.700 0.029 0.000 2.479 89 N HA -0.023 4.717 4.740 0.000 0.000 0.257 89 N C 1.249 176.786 175.510 0.044 0.000 1.232 89 N CA 0.141 53.201 53.050 0.017 0.000 0.920 89 N CB 0.818 39.304 38.487 -0.002 0.000 1.105 89 N HN 0.319 nan 8.380 nan 0.000 0.444 90 H N 0.430 119.511 119.070 0.018 0.000 2.403 90 H HA 0.177 4.733 4.556 -0.000 0.000 0.298 90 H C -0.048 175.275 175.328 -0.009 0.000 1.059 90 H CA 0.965 57.017 56.048 0.006 0.000 1.363 90 H CB 0.396 30.163 29.762 0.009 0.000 1.410 90 H HN 0.263 nan 8.280 nan 0.000 0.528 91 R N 0.401 120.798 120.500 -0.173 0.000 2.664 91 R HA 0.528 4.868 4.340 0.000 0.000 0.286 91 R C -1.520 174.656 176.300 -0.206 0.000 0.967 91 R CA -1.263 54.714 56.100 -0.205 0.000 0.933 91 R CB 2.352 32.446 30.300 -0.342 0.000 1.146 91 R HN 0.221 nan 8.270 nan 0.000 0.468 92 L N 2.024 123.097 121.223 -0.250 0.000 2.436 92 L HA 0.411 4.751 4.340 0.000 0.000 0.268 92 L C -1.764 174.971 176.870 -0.225 0.000 0.974 92 L CA -0.570 54.180 54.840 -0.149 0.000 0.826 92 L CB 1.621 43.642 42.059 -0.063 0.000 1.291 92 L HN 0.472 nan 8.230 nan 0.000 0.406 93 Y N 5.693 126.061 120.300 0.113 0.000 2.402 93 Y HA 0.548 5.098 4.550 0.000 0.000 0.332 93 Y C -0.546 175.429 175.900 0.125 0.000 0.960 93 Y CA -0.519 57.658 58.100 0.129 0.000 1.228 93 Y CB 1.225 39.730 38.460 0.074 0.000 1.120 93 Y HN 0.344 nan 8.280 nan 0.000 0.491 94 L N 4.402 125.792 121.223 0.278 0.000 2.280 94 L HA 0.399 4.739 4.340 0.000 0.000 0.287 94 L C -0.088 176.903 176.870 0.202 0.000 1.023 94 L CA -0.633 54.327 54.840 0.200 0.000 0.819 94 L CB 1.129 43.287 42.059 0.165 0.000 1.212 94 L HN 0.572 nan 8.230 nan 0.000 0.420 95 E N 2.418 122.711 120.200 0.154 0.000 2.360 95 E HA 0.297 4.647 4.350 0.000 0.000 0.269 95 E C 0.004 176.677 176.600 0.122 0.000 1.022 95 E CA -0.043 56.434 56.400 0.128 0.000 0.887 95 E CB 1.208 30.968 29.700 0.100 0.000 0.990 95 E HN 0.636 nan 8.360 nan 0.000 0.426 96 T N -1.046 113.578 114.554 0.117 0.000 2.778 96 T HA 0.126 4.476 4.350 0.000 0.000 0.293 96 T C 0.750 175.500 174.700 0.083 0.000 1.144 96 T CA -0.804 61.362 62.100 0.110 0.000 1.010 96 T CB 1.223 70.185 68.868 0.157 0.000 1.325 96 T HN 0.392 nan 8.240 nan 0.000 0.515 97 Q N -0.332 119.509 119.800 0.069 0.000 2.291 97 Q HA 0.047 4.387 4.340 0.000 0.000 0.206 97 Q C 1.609 177.643 176.000 0.057 0.000 0.976 97 Q CA 1.269 57.103 55.803 0.051 0.000 0.875 97 Q CB -0.312 28.446 28.738 0.033 0.000 0.927 97 Q HN 0.619 nan 8.270 nan 0.000 0.450 98 M N -0.344 119.300 119.600 0.073 0.000 2.494 98 M HA 0.167 4.647 4.480 0.000 0.000 0.232 98 M C 0.432 176.751 176.300 0.031 0.000 1.137 98 M CA 0.213 55.536 55.300 0.040 0.000 1.012 98 M CB 0.775 33.381 32.600 0.010 0.000 1.567 98 M HN 0.235 nan 8.290 nan 0.000 0.486 99 G N 0.188 109.020 108.800 0.053 0.000 2.498 99 G HA2 -0.152 3.808 3.960 0.000 0.000 0.651 99 G HA3 -0.152 3.808 3.960 0.000 0.000 0.651 99 G C -0.689 174.261 174.900 0.084 0.000 1.284 99 G CA -1.130 44.002 45.100 0.054 0.000 0.950 99 G HN 0.120 nan 8.290 nan 0.000 0.511 100 T N 1.460 116.068 114.554 0.090 0.000 2.780 100 T HA 0.531 4.881 4.350 0.000 0.000 0.294 100 T C 0.513 175.305 174.700 0.154 0.000 0.949 100 T CA -0.120 62.064 62.100 0.140 0.000 1.074 100 T CB 0.638 69.591 68.868 0.142 0.000 0.910 100 T HN 0.509 nan 8.240 nan 0.000 0.501 101 I N 3.029 123.717 120.570 0.195 0.000 2.354 101 I HA 0.468 4.638 4.170 0.000 0.000 0.292 101 I C 0.560 176.765 176.117 0.148 0.000 0.989 101 I CA -1.302 60.078 61.300 0.134 0.000 1.188 101 I CB 0.850 38.966 38.000 0.193 0.000 1.342 101 I HN 0.634 nan 8.210 nan 0.000 0.457 102 A N 7.156 129.976 122.820 0.000 0.000 2.320 102 A HA 0.693 5.013 4.320 0.000 0.000 0.287 102 A C -0.917 176.492 177.584 -0.292 0.000 1.181 102 A CA -0.166 51.813 52.037 -0.097 0.000 0.831 102 A CB 0.060 19.042 19.000 -0.030 0.000 1.102 102 A HN 0.490 nan 8.150 nan 0.000 0.513 103 F N 0.587 120.416 119.950 -0.202 0.000 2.508 103 F HA 0.496 5.022 4.527 -0.000 0.000 0.325 103 F C 0.426 176.145 175.800 -0.136 0.000 1.090 103 F CA -0.410 57.516 58.000 -0.123 0.000 0.945 103 F CB 2.192 41.135 39.000 -0.096 0.000 1.156 103 F HN 0.628 nan 8.300 nan 0.000 0.463 104 E N 3.140 123.392 120.200 0.087 0.000 2.156 104 E HA 0.509 4.859 4.350 0.000 0.000 0.279 104 E C -1.394 175.268 176.600 0.105 0.000 0.965 104 E CA -0.308 56.148 56.400 0.092 0.000 0.789 104 E CB 0.892 30.629 29.700 0.062 0.000 1.098 104 E HN 0.492 nan 8.360 nan 0.000 0.397 105 L N 3.639 124.918 121.223 0.094 0.000 2.325 105 L HA 0.480 4.820 4.340 0.000 0.000 0.279 105 L C 0.041 176.934 176.870 0.038 0.000 1.054 105 L CA -0.555 54.320 54.840 0.057 0.000 0.804 105 L CB 1.357 43.439 42.059 0.038 0.000 1.200 105 L HN 0.509 nan 8.230 nan 0.000 0.436 106 E N 3.250 123.459 120.200 0.015 0.000 2.191 106 E HA 0.516 4.866 4.350 0.000 0.000 0.263 106 E C -1.095 175.502 176.600 -0.005 0.000 0.881 106 E CA -0.752 55.647 56.400 -0.002 0.000 0.757 106 E CB 2.298 31.988 29.700 -0.017 0.000 1.147 106 E HN 0.464 nan 8.360 nan 0.000 0.414 107 R N 1.777 122.274 120.500 -0.005 0.000 2.832 107 R HA 0.451 4.791 4.340 0.000 0.000 0.271 107 R C -0.592 175.703 176.300 -0.008 0.000 0.996 107 R CA -0.820 55.278 56.100 -0.004 0.000 0.977 107 R CB 1.840 32.142 30.300 0.003 0.000 1.168 107 R HN 0.428 nan 8.270 nan 0.000 0.482 108 Q N 1.411 121.207 119.800 -0.007 0.000 2.275 108 Q HA 0.237 4.577 4.340 0.000 0.000 0.266 108 Q C -1.142 174.855 176.000 -0.006 0.000 1.002 108 Q CA -0.751 55.047 55.803 -0.007 0.000 0.761 108 Q CB 1.844 30.578 28.738 -0.008 0.000 1.255 108 Q HN 0.530 nan 8.270 nan 0.000 0.446 109 N N 1.639 120.336 118.700 -0.005 0.000 2.725 109 N HA -0.243 4.497 4.740 0.000 0.000 0.251 109 N C 0.615 176.122 175.510 -0.004 0.000 1.031 109 N CA 1.626 54.673 53.050 -0.005 0.000 0.720 109 N CB -1.093 37.390 38.487 -0.006 0.000 0.930 109 N HN 1.125 nan 8.380 nan 0.000 0.543 110 G N -2.157 106.642 108.800 -0.002 0.000 2.234 110 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 110 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 110 G C 0.137 175.037 174.900 0.001 0.000 0.987 110 G CA 0.605 45.706 45.100 0.001 0.000 0.625 110 G HN 0.986 nan 8.290 nan 0.000 0.532 111 S N 0.146 115.844 115.700 -0.002 0.000 2.475 111 S HA 0.560 5.030 4.470 0.000 0.000 0.281 111 S C 0.583 175.180 174.600 -0.005 0.000 1.198 111 S CA -0.208 57.990 58.200 -0.004 0.000 1.063 111 S CB 1.219 64.415 63.200 -0.006 0.000 0.972 111 S HN 0.853 nan 8.310 nan 0.000 0.486 112 V N 8.017 127.926 119.914 -0.009 0.000 2.439 112 V HA 0.128 4.248 4.120 0.000 0.000 0.271 112 V C 1.234 177.318 176.094 -0.017 0.000 1.040 112 V CA 0.220 62.511 62.300 -0.014 0.000 1.002 112 V CB 0.215 32.024 31.823 -0.024 0.000 1.000 112 V HN 0.904 nan 8.190 nan 0.000 0.477 113 I N 2.394 122.956 120.570 -0.014 0.000 3.854 113 I HA 0.703 4.873 4.170 0.000 0.000 0.312 113 I C 0.736 176.844 176.117 -0.014 0.000 1.273 113 I CA 0.370 61.663 61.300 -0.011 0.000 1.298 113 I CB 0.360 38.356 38.000 -0.006 0.000 1.071 113 I HN 0.541 nan 8.210 nan 0.000 0.428 114 A N 0.871 123.682 122.820 -0.016 0.000 2.610 114 A HA 0.912 5.232 4.320 0.000 0.000 0.291 114 A C -1.361 176.222 177.584 -0.001 0.000 1.086 114 A CA -0.077 51.952 52.037 -0.014 0.000 0.677 114 A CB 1.186 20.179 19.000 -0.013 0.000 1.278 114 A HN 0.512 nan 8.150 nan 0.000 0.414 115 A N -0.101 122.731 122.820 0.020 0.000 2.606 115 A HA 0.860 5.180 4.320 0.000 0.000 0.293 115 A C -0.543 177.105 177.584 0.106 0.000 1.082 115 A CA -0.201 51.887 52.037 0.085 0.000 0.685 115 A CB 1.246 20.334 19.000 0.146 0.000 1.284 115 A HN 1.421 nan 8.150 nan 0.000 0.408 116 S N 0.769 116.535 115.700 0.109 0.000 2.537 116 S HA 0.790 5.260 4.470 0.000 0.000 0.301 116 S C -0.240 174.299 174.600 -0.102 0.000 1.092 116 S CA -0.473 57.747 58.200 0.034 0.000 1.048 116 S CB 1.228 64.428 63.200 0.001 0.000 1.053 116 S HN 0.923 nan 8.310 nan 0.000 0.501 117 M N 0.586 120.045 119.600 -0.237 0.000 2.518 117 M HA 0.671 5.151 4.480 0.000 0.000 0.300 117 M C -1.983 174.151 176.300 -0.276 0.000 1.175 117 M CA -0.799 54.152 55.300 -0.582 0.000 0.890 117 M CB 1.788 33.883 32.600 -0.842 0.000 1.710 117 M HN 0.176 nan 8.290 nan 0.000 0.453 118 D N 3.448 123.687 120.400 -0.269 0.000 2.347 118 D HA 0.295 4.936 4.640 0.000 0.000 0.235 118 D C -0.505 175.720 176.300 -0.124 0.000 1.149 118 D CA 0.074 53.993 54.000 -0.134 0.000 0.850 118 D CB 1.218 41.966 40.800 -0.087 0.000 1.061 118 D HN 0.580 nan 8.370 nan 0.000 0.487 119 Q N 2.030 121.780 119.800 -0.084 0.000 2.312 119 Q HA 0.319 4.659 4.340 0.000 0.000 0.236 119 Q C -2.125 173.754 176.000 -0.201 0.000 0.965 119 Q CA -1.712 54.014 55.803 -0.128 0.000 0.894 119 Q CB 0.518 29.236 28.738 -0.033 0.000 1.225 119 Q HN 0.132 nan 8.270 nan 0.000 0.478 120 P HA -0.083 nan 4.420 nan 0.000 0.265 120 P C -0.718 176.501 177.300 -0.135 0.000 1.187 120 P CA 0.234 63.164 63.100 -0.282 0.000 0.766 120 P CB 0.328 31.751 31.700 -0.461 0.000 0.820 121 I N 4.740 125.282 120.570 -0.046 0.000 2.517 121 I HA 0.121 4.291 4.170 0.000 0.000 0.285 121 I C -1.637 174.542 176.117 0.104 0.000 1.106 121 I CA -2.353 58.975 61.300 0.046 0.000 1.402 121 I CB -0.471 37.560 38.000 0.051 0.000 1.399 121 I HN 0.256 nan 8.210 nan 0.000 0.535 122 P HA 0.344 nan 4.420 nan 0.000 0.276 122 P C -0.315 177.216 177.300 0.384 0.000 1.261 122 P CA -0.258 63.042 63.100 0.332 0.000 0.800 122 P CB 0.649 32.637 31.700 0.481 0.000 1.066 123 T N -2.737 112.005 114.554 0.314 0.000 2.940 123 T HA 0.828 5.178 4.350 0.000 0.000 0.288 123 T C -1.233 173.579 174.700 0.186 0.000 1.045 123 T CA -0.700 61.417 62.100 0.028 0.000 1.018 123 T CB 1.156 69.979 68.868 -0.075 0.000 1.151 123 T HN 0.715 nan 8.240 nan 0.000 0.529 124 W N -1.008 120.229 121.300 -0.105 0.000 3.146 124 W HA 0.750 5.409 4.660 -0.001 0.000 0.319 124 W C -1.230 175.187 176.519 -0.169 0.000 1.258 124 W CA -0.841 56.316 57.345 -0.313 0.000 1.189 124 W CB 0.955 29.846 29.460 -0.949 0.000 1.412 124 W HN 0.901 nan 8.180 nan 0.000 0.567 125 T N 0.350 114.947 114.554 0.072 0.000 2.739 125 T HA 0.650 5.000 4.350 0.000 0.000 0.303 125 T C -1.039 173.749 174.700 0.147 0.000 1.389 125 T CA -0.132 62.019 62.100 0.085 0.000 1.001 125 T CB 0.958 69.830 68.868 0.008 0.000 1.436 125 T HN 1.244 nan 8.240 nan 0.000 0.500 126 A N 1.864 124.769 122.820 0.142 0.000 2.477 126 A HA 0.457 4.778 4.320 0.000 0.000 0.246 126 A C 1.390 179.052 177.584 0.131 0.000 1.078 126 A CA -0.215 51.913 52.037 0.153 0.000 0.770 126 A CB -0.017 19.059 19.000 0.126 0.000 1.011 126 A HN 0.928 nan 8.150 nan 0.000 0.494 127 L N 3.518 124.831 121.223 0.150 0.000 2.017 127 L HA 0.113 4.453 4.340 0.000 0.000 0.208 127 L C 1.860 178.802 176.870 0.119 0.000 1.073 127 L CA 2.821 57.747 54.840 0.143 0.000 0.745 127 L CB -0.753 41.403 42.059 0.162 0.000 0.894 127 L HN 1.543 nan 8.230 nan 0.000 0.432 128 G N -0.243 108.622 108.800 0.109 0.000 2.176 128 G HA2 -0.346 3.614 3.960 0.000 0.000 0.252 128 G HA3 -0.346 3.614 3.960 0.000 0.000 0.252 128 G C 0.641 175.593 174.900 0.087 0.000 1.024 128 G CA 0.540 45.690 45.100 0.084 0.000 0.755 128 G HN 0.499 nan 8.290 nan 0.000 0.507 129 R N -0.574 120.003 120.500 0.128 0.000 2.688 129 R HA 0.228 4.568 4.340 0.000 0.000 0.396 129 R C 0.475 176.883 176.300 0.180 0.000 1.081 129 R CA -0.275 55.921 56.100 0.160 0.000 1.093 129 R CB 0.363 30.814 30.300 0.251 0.000 1.338 129 R HN 0.152 nan 8.270 nan 0.000 0.613 130 D N 1.521 121.990 120.400 0.115 0.000 2.084 130 D HA -0.122 4.518 4.640 0.000 0.000 0.196 130 D C 1.969 178.315 176.300 0.076 0.000 0.985 130 D CA 1.647 55.700 54.000 0.089 0.000 0.826 130 D CB -0.014 40.826 40.800 0.067 0.000 0.978 130 D HN 0.304 nan 8.370 nan 0.000 0.456 131 A N 0.937 123.797 122.820 0.066 0.000 1.908 131 A HA -0.252 4.068 4.320 0.000 0.000 0.218 131 A C 2.117 179.744 177.584 0.072 0.000 1.181 131 A CA 1.966 54.034 52.037 0.051 0.000 0.627 131 A CB -0.703 18.318 19.000 0.035 0.000 0.818 131 A HN 0.301 nan 8.150 nan 0.000 0.445 132 E N -0.724 119.544 120.200 0.113 0.000 2.085 132 E HA -0.213 4.137 4.350 0.000 0.000 0.194 132 E C 1.914 178.661 176.600 0.246 0.000 0.994 132 E CA 1.472 57.973 56.400 0.169 0.000 0.801 132 E CB -0.182 29.628 29.700 0.184 0.000 0.743 132 E HN 0.447 nan 8.360 nan 0.000 0.453 133 L N 0.880 122.245 121.223 0.237 0.000 2.027 133 L HA -0.103 4.237 4.340 0.000 0.000 0.206 133 L C 2.215 179.050 176.870 -0.058 0.000 1.074 133 L CA 1.408 56.225 54.840 -0.039 0.000 0.745 133 L CB -0.476 41.452 42.059 -0.219 0.000 0.898 133 L HN 0.204 nan 8.230 nan 0.000 0.433 134 L N -0.424 120.792 121.223 -0.012 0.000 2.042 134 L HA -0.262 4.078 4.340 0.000 0.000 0.210 134 L C 2.644 179.501 176.870 -0.021 0.000 1.076 134 L CA 1.708 56.535 54.840 -0.022 0.000 0.749 134 L CB -0.650 41.405 42.059 -0.006 0.000 0.893 134 L HN 0.321 nan 8.230 nan 0.000 0.432 135 K N 0.315 120.718 120.400 0.005 0.000 2.020 135 K HA -0.248 4.072 4.320 0.000 0.000 0.212 135 K C 2.139 178.730 176.600 -0.016 0.000 1.050 135 K CA 1.661 57.950 56.287 0.003 0.000 0.929 135 K CB -0.168 32.344 32.500 0.020 0.000 0.714 135 K HN 0.288 nan 8.250 nan 0.000 0.443 136 A N 0.986 123.805 122.820 -0.003 0.000 1.933 136 A HA -0.118 4.202 4.320 0.000 0.000 0.218 136 A C 2.056 179.570 177.584 -0.117 0.000 1.175 136 A CA 1.360 53.377 52.037 -0.034 0.000 0.628 136 A CB -0.538 18.477 19.000 0.024 0.000 0.814 136 A HN 0.351 nan 8.150 nan 0.000 0.444 137 L N -1.449 119.701 121.223 -0.122 0.000 2.395 137 L HA 0.121 4.461 4.340 0.000 0.000 0.218 137 L C 1.703 178.507 176.870 -0.111 0.000 1.130 137 L CA 0.616 55.366 54.840 -0.149 0.000 0.826 137 L CB -0.321 41.673 42.059 -0.109 0.000 0.941 137 L HN 0.611 nan 8.230 nan 0.000 0.451 138 G N 1.133 109.888 108.800 -0.074 0.000 2.132 138 G HA2 -0.250 3.710 3.960 0.000 0.000 0.228 138 G HA3 -0.250 3.710 3.960 0.000 0.000 0.228 138 G C 0.138 175.017 174.900 -0.035 0.000 1.000 138 G CA 0.369 45.439 45.100 -0.050 0.000 0.693 138 G HN 0.440 nan 8.290 nan 0.000 0.515 139 I N -4.195 116.353 120.570 -0.037 0.000 3.145 139 I HA 0.833 5.003 4.170 0.000 0.000 0.313 139 I C 0.963 177.064 176.117 -0.028 0.000 1.122 139 I CA -0.784 60.497 61.300 -0.032 0.000 0.987 139 I CB 1.561 39.538 38.000 -0.038 0.000 1.236 139 I HN -0.173 nan 8.210 nan 0.000 0.453 140 S N 0.087 115.770 115.700 -0.027 0.000 2.439 140 S HA 0.191 4.661 4.470 0.000 0.000 0.224 140 S C -0.044 174.541 174.600 -0.024 0.000 1.029 140 S CA 0.411 58.598 58.200 -0.023 0.000 0.946 140 S CB -0.213 62.973 63.200 -0.023 0.000 0.797 140 S HN 0.717 nan 8.310 nan 0.000 0.504 141 D N -0.587 119.793 120.400 -0.035 0.000 2.623 141 D HA 0.257 4.897 4.640 0.000 0.000 0.241 141 D C -1.136 175.131 176.300 -0.055 0.000 1.241 141 D CA -0.226 53.751 54.000 -0.039 0.000 0.788 141 D CB 2.095 42.867 40.800 -0.047 0.000 1.413 141 D HN 0.039 nan 8.370 nan 0.000 0.429 142 S N -0.857 114.811 115.700 -0.053 0.000 2.646 142 S HA 0.410 4.880 4.470 0.000 0.000 0.276 142 S C 1.445 175.956 174.600 -0.148 0.000 1.222 142 S CA 0.093 58.248 58.200 -0.075 0.000 1.014 142 S CB 1.183 64.381 63.200 -0.005 0.000 0.991 142 S HN 0.512 nan 8.310 nan 0.000 0.533 143 T N 1.842 116.249 114.554 -0.244 0.000 2.643 143 T HA 0.132 4.482 4.350 0.000 0.000 0.256 143 T C 0.626 174.966 174.700 -0.599 0.000 1.061 143 T CA 0.761 62.564 62.100 -0.495 0.000 1.163 143 T CB -0.652 67.826 68.868 -0.649 0.000 0.865 143 T HN 0.429 nan 8.240 nan 0.000 0.407 144 F N 2.480 122.434 119.950 0.007 0.000 2.380 144 F HA 0.557 5.083 4.527 -0.000 0.000 0.319 144 F C -2.288 173.475 175.800 -0.061 0.000 1.113 144 F CA -2.780 55.178 58.000 -0.071 0.000 1.056 144 F CB -0.262 38.724 39.000 -0.023 0.000 1.289 144 F HN -0.022 nan 8.300 nan 0.000 0.515 145 P HA 0.038 nan 4.420 nan 0.000 0.264 145 P C -0.448 177.012 177.300 0.266 0.000 1.183 145 P CA 0.316 63.438 63.100 0.036 0.000 0.763 145 P CB 0.251 31.913 31.700 -0.063 0.000 0.807 146 I N 3.373 124.084 120.570 0.234 0.000 2.329 146 I HA 0.120 4.290 4.170 0.000 0.000 0.295 146 I C 0.835 177.133 176.117 0.302 0.000 1.109 146 I CA 0.373 61.837 61.300 0.273 0.000 1.297 146 I CB -0.249 37.853 38.000 0.170 0.000 1.433 146 I HN 0.271 nan 8.210 nan 0.000 0.509 147 E N 5.904 126.364 120.200 0.434 0.000 2.277 147 E HA 0.585 4.936 4.350 0.000 0.000 0.266 147 E C -0.903 175.931 176.600 0.391 0.000 0.901 147 E CA -0.949 55.690 56.400 0.399 0.000 0.782 147 E CB 3.438 33.427 29.700 0.481 0.000 1.228 147 E HN 0.462 nan 8.360 nan 0.000 0.424 148 I N 2.447 123.175 120.570 0.263 0.000 2.406 148 I HA 0.345 4.515 4.170 0.000 0.000 0.290 148 I C -1.500 174.773 176.117 0.260 0.000 0.999 148 I CA -0.574 60.896 61.300 0.282 0.000 1.124 148 I CB 0.581 38.696 38.000 0.192 0.000 1.289 148 I HN 0.527 nan 8.210 nan 0.000 0.441 149 Y N 6.128 126.638 120.300 0.350 0.000 2.420 149 Y HA 0.453 5.003 4.550 -0.001 0.000 0.334 149 Y C -0.095 176.024 175.900 0.365 0.000 1.094 149 Y CA -0.555 57.797 58.100 0.420 0.000 1.126 149 Y CB 1.324 40.055 38.460 0.452 0.000 1.217 149 Y HN 0.450 nan 8.280 nan 0.000 0.462 150 H N 3.527 122.816 119.070 0.365 0.000 2.609 150 H HA 0.277 4.833 4.556 -0.001 0.000 0.344 150 H C -1.183 174.288 175.328 0.237 0.000 1.040 150 H CA -0.713 55.484 56.048 0.249 0.000 1.216 150 H CB 1.415 31.266 29.762 0.148 0.000 1.529 150 H HN 0.908 nan 8.280 nan 0.000 0.519 151 N N 3.176 121.694 118.700 -0.304 0.000 2.390 151 N HA 0.205 4.945 4.740 0.000 0.000 0.259 151 N C 0.823 176.136 175.510 -0.328 0.000 1.395 151 N CA 0.236 53.133 53.050 -0.256 0.000 0.852 151 N CB 1.146 39.616 38.487 -0.029 0.000 1.371 151 N HN 0.874 nan 8.380 nan 0.000 0.491 152 G N 0.658 109.026 108.800 -0.720 0.000 2.475 152 G HA2 -0.142 3.818 3.960 0.000 0.000 0.198 152 G HA3 -0.142 3.818 3.960 0.000 0.000 0.198 152 G C -2.587 172.248 174.900 -0.108 0.000 2.226 152 G CA -0.039 44.924 45.100 -0.228 0.000 1.626 152 G HN 0.447 nan 8.290 nan 0.000 0.534 153 P HA 0.510 nan 4.420 nan 0.000 0.275 153 P C -0.734 176.594 177.300 0.048 0.000 1.266 153 P CA -0.141 62.950 63.100 -0.014 0.000 0.793 153 P CB 0.728 32.331 31.700 -0.161 0.000 1.074 154 R N 0.132 120.686 120.500 0.090 0.000 2.599 154 R HA 0.516 4.856 4.340 0.000 0.000 0.295 154 R C -0.223 175.946 176.300 -0.218 0.000 0.963 154 R CA -0.637 55.514 56.100 0.085 0.000 0.883 154 R CB 1.474 31.894 30.300 0.200 0.000 1.171 154 R HN 0.642 nan 8.270 nan 0.000 0.450 155 H N 1.349 120.513 119.070 0.156 0.000 2.600 155 H HA 0.322 4.878 4.556 0.000 0.000 0.357 155 H C -0.599 174.628 175.328 -0.168 0.000 1.106 155 H CA -0.720 55.276 56.048 -0.087 0.000 1.193 155 H CB 2.308 31.911 29.762 -0.265 0.000 1.594 155 H HN 0.177 nan 8.280 nan 0.000 0.526 156 V N 3.792 123.586 119.914 -0.200 0.000 2.532 156 V HA 0.300 4.420 4.120 0.000 0.000 0.295 156 V C -0.397 175.408 176.094 -0.481 0.000 1.041 156 V CA -0.594 61.611 62.300 -0.160 0.000 0.926 156 V CB 0.993 32.782 31.823 -0.056 0.000 0.992 156 V HN 0.456 nan 8.190 nan 0.000 0.457 157 F N 2.575 122.583 119.950 0.097 0.000 2.482 157 F HA 0.689 5.217 4.527 0.003 0.000 0.331 157 F C -0.085 175.873 175.800 0.263 0.000 1.115 157 F CA -0.791 57.270 58.000 0.101 0.000 0.955 157 F CB 2.061 40.870 39.000 -0.318 0.000 1.136 157 F HN 0.147 nan 8.300 nan 0.000 0.452 158 V N 2.453 122.610 119.914 0.405 0.000 2.444 158 V HA 0.703 4.823 4.120 0.000 0.000 0.294 158 V C 0.149 176.186 176.094 -0.096 0.000 1.022 158 V CA -0.883 61.532 62.300 0.191 0.000 0.850 158 V CB 1.629 33.490 31.823 0.064 0.000 0.992 158 V HN 0.896 nan 8.190 nan 0.000 0.426 159 G N 4.853 113.476 108.800 -0.296 0.000 2.348 159 G HA2 0.638 4.598 3.960 0.000 0.000 0.312 159 G HA3 0.638 4.598 3.960 0.000 0.000 0.312 159 G C -0.916 173.739 174.900 -0.409 0.000 1.126 159 G CA -0.432 44.149 45.100 -0.865 0.000 0.865 159 G HN 0.418 nan 8.290 nan 0.000 0.474 160 L N 3.059 124.062 121.223 -0.367 0.000 2.330 160 L HA 0.442 4.782 4.340 0.000 0.000 0.271 160 L C -1.355 175.446 176.870 -0.117 0.000 1.013 160 L CA -1.945 52.790 54.840 -0.176 0.000 0.816 160 L CB 2.396 44.388 42.059 -0.112 0.000 1.287 160 L HN 0.384 nan 8.230 nan 0.000 0.435 161 P HA 0.011 nan 4.420 nan 0.000 0.249 161 P C -0.114 177.163 177.300 -0.038 0.000 1.229 161 P CA 0.449 63.511 63.100 -0.063 0.000 0.788 161 P CB 0.660 32.319 31.700 -0.068 0.000 1.072 162 S N -2.011 113.667 115.700 -0.038 0.000 2.567 162 S HA 0.358 4.828 4.470 0.000 0.000 0.270 162 S C 0.594 175.175 174.600 -0.031 0.000 1.152 162 S CA -0.764 57.413 58.200 -0.037 0.000 0.835 162 S CB 0.214 63.393 63.200 -0.035 0.000 1.115 162 S HN -0.191 nan 8.310 nan 0.000 0.459 163 I N 0.945 121.493 120.570 -0.037 0.000 2.361 163 I HA -0.136 4.034 4.170 0.000 0.000 0.251 163 I C 1.677 177.783 176.117 -0.018 0.000 1.133 163 I CA 1.293 62.578 61.300 -0.025 0.000 1.413 163 I CB -0.341 37.635 38.000 -0.040 0.000 1.073 163 I HN 0.659 nan 8.210 nan 0.000 0.424 164 D N 1.050 121.438 120.400 -0.020 0.000 2.117 164 D HA -0.128 4.513 4.640 0.000 0.000 0.198 164 D C 2.295 178.589 176.300 -0.010 0.000 0.982 164 D CA 1.516 55.508 54.000 -0.013 0.000 0.828 164 D CB -0.131 40.661 40.800 -0.013 0.000 0.967 164 D HN 0.325 nan 8.370 nan 0.000 0.464 165 A N 0.556 123.367 122.820 -0.016 0.000 1.933 165 A HA -0.132 4.188 4.320 0.000 0.000 0.218 165 A C 2.132 179.708 177.584 -0.013 0.000 1.175 165 A CA 0.946 52.973 52.037 -0.016 0.000 0.628 165 A CB -0.665 18.319 19.000 -0.028 0.000 0.814 165 A HN 0.253 nan 8.150 nan 0.000 0.444 166 L N 0.038 121.255 121.223 -0.011 0.000 1.994 166 L HA -0.125 4.215 4.340 0.000 0.000 0.208 166 L C 2.488 179.364 176.870 0.009 0.000 1.071 166 L CA 2.668 57.511 54.840 0.006 0.000 0.745 166 L CB -0.763 41.304 42.059 0.014 0.000 0.892 166 L HN 0.275 nan 8.230 nan 0.000 0.431 167 S N -0.221 115.478 115.700 -0.002 0.000 2.400 167 S HA -0.152 4.318 4.470 0.000 0.000 0.232 167 S C 1.981 176.555 174.600 -0.044 0.000 1.025 167 S CA 1.083 59.275 58.200 -0.013 0.000 0.993 167 S CB -0.590 62.606 63.200 -0.007 0.000 0.808 167 S HN 0.674 nan 8.310 nan 0.000 0.478 168 A N 0.814 123.619 122.820 -0.025 0.000 2.119 168 A HA 0.226 4.546 4.320 0.000 0.000 0.217 168 A C 0.802 178.350 177.584 -0.061 0.000 1.153 168 A CA 0.212 52.244 52.037 -0.009 0.000 0.692 168 A CB -0.468 18.550 19.000 0.031 0.000 0.799 168 A HN 0.428 nan 8.150 nan 0.000 0.458 169 L N 0.783 121.955 121.223 -0.085 0.000 2.578 169 L HA -0.011 4.329 4.340 0.000 0.000 0.279 169 L C -0.247 176.432 176.870 -0.318 0.000 1.227 169 L CA 0.360 55.137 54.840 -0.104 0.000 0.900 169 L CB -0.066 41.977 42.059 -0.028 0.000 1.144 169 L HN 0.389 nan 8.230 nan 0.000 0.496 170 H N 2.629 121.637 119.070 -0.104 0.000 2.569 170 H HA 0.302 4.857 4.556 -0.001 0.000 0.247 170 H C -2.170 172.988 175.328 -0.284 0.000 1.346 170 H CA -1.439 54.519 56.048 -0.150 0.000 1.502 170 H CB 0.496 30.205 29.762 -0.088 0.000 1.512 170 H HN 0.404 nan 8.280 nan 0.000 0.502 171 P HA -0.012 nan 4.420 nan 0.000 0.272 171 P C 0.032 177.001 177.300 -0.552 0.000 1.223 171 P CA -0.384 62.371 63.100 -0.574 0.000 0.784 171 P CB 0.830 31.937 31.700 -0.989 0.000 0.923 172 D N 0.948 121.132 120.400 -0.360 0.000 2.402 172 D HA -0.014 4.626 4.640 0.000 0.000 0.235 172 D C 0.974 177.126 176.300 -0.246 0.000 1.226 172 D CA 0.076 53.931 54.000 -0.241 0.000 0.918 172 D CB -0.015 40.717 40.800 -0.114 0.000 1.043 172 D HN 0.328 nan 8.370 nan 0.000 0.506 173 H N 3.125 122.161 119.070 -0.057 0.000 2.423 173 H HA -0.095 4.460 4.556 -0.002 0.000 0.297 173 H C 1.838 177.173 175.328 0.012 0.000 1.075 173 H CA 0.866 56.895 56.048 -0.033 0.000 1.342 173 H CB 0.275 30.026 29.762 -0.017 0.000 1.395 173 H HN 0.461 nan 8.280 nan 0.000 0.530 174 R N 1.049 121.602 120.500 0.089 0.000 2.091 174 R HA -0.097 4.243 4.340 0.000 0.000 0.238 174 R C 2.391 178.735 176.300 0.073 0.000 1.136 174 R CA 1.295 57.439 56.100 0.073 0.000 0.959 174 R CB -0.118 30.211 30.300 0.049 0.000 0.856 174 R HN 0.238 nan 8.270 nan 0.000 0.437 175 A N 0.779 123.632 122.820 0.056 0.000 1.969 175 A HA -0.052 4.268 4.320 0.000 0.000 0.218 175 A C 2.119 179.818 177.584 0.191 0.000 1.169 175 A CA 0.931 53.019 52.037 0.086 0.000 0.635 175 A CB -0.356 18.677 19.000 0.054 0.000 0.810 175 A HN 0.356 nan 8.150 nan 0.000 0.445 176 L N 0.604 121.922 121.223 0.159 0.000 2.291 176 L HA -0.122 4.218 4.340 0.000 0.000 0.214 176 L C 2.771 179.833 176.870 0.321 0.000 1.120 176 L CA 1.201 56.195 54.840 0.256 0.000 0.799 176 L CB -0.427 41.691 42.059 0.098 0.000 0.925 176 L HN 0.605 nan 8.230 nan 0.000 0.446 177 S N -0.720 115.104 115.700 0.206 0.000 2.469 177 S HA -0.139 4.331 4.470 0.000 0.000 0.238 177 S C 1.533 176.262 174.600 0.214 0.000 0.998 177 S CA 0.851 59.160 58.200 0.181 0.000 0.957 177 S CB -0.440 62.831 63.200 0.119 0.000 0.764 177 S HN 0.468 nan 8.310 nan 0.000 0.514 178 N N 0.647 119.423 118.700 0.128 0.000 2.571 178 N HA 0.108 4.848 4.740 0.000 0.000 0.189 178 N C -0.898 174.381 175.510 -0.385 0.000 1.154 178 N CA 0.448 53.425 53.050 -0.123 0.000 0.907 178 N CB -0.173 38.152 38.487 -0.269 0.000 0.977 178 N HN 0.478 nan 8.380 nan 0.000 0.449 179 F N 1.572 121.546 119.950 0.039 0.000 2.313 179 F HA 0.205 4.732 4.527 -0.000 0.000 0.369 179 F C 0.426 176.293 175.800 0.111 0.000 1.109 179 F CA -0.792 57.212 58.000 0.007 0.000 1.132 179 F CB 0.389 39.386 39.000 -0.005 0.000 1.291 179 F HN -0.098 nan 8.300 nan 0.000 0.496 180 H N 2.500 121.580 119.070 0.016 0.000 2.511 180 H HA 0.203 4.756 4.556 -0.005 0.000 0.346 180 H C 0.271 175.580 175.328 -0.031 0.000 1.128 180 H CA -1.212 54.825 56.048 -0.018 0.000 1.342 180 H CB 0.626 30.376 29.762 -0.020 0.000 1.470 180 H HN 0.534 nan 8.280 nan 0.000 0.546 181 D N 0.834 121.251 120.400 0.029 0.000 2.746 181 D HA -0.173 4.467 4.640 0.000 0.000 0.236 181 D C -0.066 176.207 176.300 -0.045 0.000 1.129 181 D CA 0.939 54.968 54.000 0.048 0.000 0.691 181 D CB -1.012 39.871 40.800 0.139 0.000 1.077 181 D HN 0.661 nan 8.370 nan 0.000 0.432 182 M N -3.473 115.883 119.600 -0.405 0.000 2.790 182 M HA 0.685 5.165 4.480 0.000 0.000 0.272 182 M C -2.080 173.907 176.300 -0.523 0.000 1.168 182 M CA -0.942 54.167 55.300 -0.318 0.000 0.829 182 M CB 2.005 34.578 32.600 -0.046 0.000 1.675 182 M HN -0.113 nan 8.290 nan 0.000 0.505 183 A N 1.941 124.607 122.820 -0.256 0.000 2.355 183 A HA 0.850 5.170 4.320 0.000 0.000 0.324 183 A C -0.965 176.586 177.584 -0.055 0.000 1.117 183 A CA -0.777 51.209 52.037 -0.085 0.000 0.785 183 A CB 1.165 20.261 19.000 0.159 0.000 1.254 183 A HN 0.691 nan 8.150 nan 0.000 0.453 184 I N 2.744 123.298 120.570 -0.027 0.000 2.307 184 I HA 0.254 4.424 4.170 0.000 0.000 0.289 184 I C -0.475 175.613 176.117 -0.048 0.000 1.021 184 I CA -0.476 60.793 61.300 -0.052 0.000 1.224 184 I CB 0.548 38.539 38.000 -0.015 0.000 1.376 184 I HN 0.544 nan 8.210 nan 0.000 0.470 185 N N 6.019 124.624 118.700 -0.158 0.000 2.476 185 N HA 0.319 5.059 4.740 0.000 0.000 0.257 185 N C -0.982 174.581 175.510 0.089 0.000 0.970 185 N CA -0.304 52.664 53.050 -0.135 0.000 0.938 185 N CB 2.029 40.309 38.487 -0.346 0.000 1.144 185 N HN 0.483 nan 8.380 nan 0.000 0.500 186 C N 2.978 122.346 119.300 0.114 0.000 2.350 186 C HA 0.693 5.153 4.460 0.000 0.000 0.348 186 C C 0.020 175.154 174.990 0.240 0.000 1.260 186 C CA -0.749 58.368 59.018 0.165 0.000 1.966 186 C CB -1.207 26.614 27.740 0.135 0.000 2.380 186 C HN 0.714 nan 8.230 nan 0.000 0.535 187 F N 0.757 120.800 119.950 0.155 0.000 2.626 187 F HA 0.935 5.462 4.527 -0.000 0.000 0.311 187 F C -0.443 175.509 175.800 0.252 0.000 1.088 187 F CA -0.892 57.222 58.000 0.191 0.000 0.949 187 F CB 1.112 40.229 39.000 0.196 0.000 1.322 187 F HN 0.762 nan 8.300 nan 0.000 0.461 188 A N 1.021 124.084 122.820 0.406 0.000 2.612 188 A HA 0.969 5.289 4.320 0.000 0.000 0.293 188 A C -0.420 177.309 177.584 0.242 0.000 1.075 188 A CA -0.233 51.974 52.037 0.284 0.000 0.680 188 A CB 1.102 20.139 19.000 0.061 0.000 1.279 188 A HN 2.476 nan 8.150 nan 0.000 0.411 189 G N -1.088 107.610 108.800 -0.171 0.000 2.356 189 G HA2 0.750 4.711 3.960 0.000 0.000 0.266 189 G HA3 0.750 4.711 3.960 0.000 0.000 0.266 189 G C -0.679 173.466 174.900 -1.258 0.000 1.312 189 G CA 0.537 45.131 45.100 -0.842 0.000 0.922 189 G HN 2.658 nan 8.290 nan 0.000 0.480 190 A N -1.940 119.960 122.820 -1.533 0.000 2.594 190 A HA 1.024 5.344 4.320 0.000 0.000 0.296 190 A C 0.944 178.245 177.584 -0.472 0.000 1.056 190 A CA 1.407 52.985 52.037 -0.766 0.000 0.693 190 A CB 0.784 19.586 19.000 -0.329 0.000 1.278 190 A HN 2.909 nan 8.150 nan 0.000 0.408 191 G N 1.399 110.188 108.800 -0.019 0.000 2.561 191 G HA2 -0.304 3.656 3.960 0.000 0.000 0.289 191 G HA3 -0.304 3.656 3.960 0.000 0.000 0.289 191 G C 1.154 176.162 174.900 0.180 0.000 1.169 191 G CA 1.242 46.378 45.100 0.060 0.000 0.980 191 G HN 1.491 nan 8.290 nan 0.000 0.550 192 R N 1.082 121.628 120.500 0.077 0.000 2.193 192 R HA 0.118 4.458 4.340 0.000 0.000 0.213 192 R C 0.875 177.256 176.300 0.134 0.000 1.055 192 R CA 0.849 57.027 56.100 0.130 0.000 0.995 192 R CB -0.020 30.326 30.300 0.075 0.000 0.893 192 R HN 0.501 nan 8.270 nan 0.000 0.459 193 R N -0.038 120.389 120.500 -0.122 0.000 2.393 193 R HA 0.207 4.547 4.340 0.000 0.000 0.315 193 R C -1.668 174.310 176.300 -0.537 0.000 0.952 193 R CA -0.463 55.528 56.100 -0.182 0.000 0.842 193 R CB 1.185 31.394 30.300 -0.152 0.000 1.163 193 R HN -0.009 nan 8.270 nan 0.000 0.450 194 W N 1.622 122.888 121.300 -0.057 0.000 2.864 194 W HA 0.510 5.169 4.660 -0.001 0.000 0.343 194 W C 0.103 176.599 176.519 -0.038 0.000 1.109 194 W CA -0.775 56.556 57.345 -0.025 0.000 1.192 194 W CB 1.252 30.686 29.460 -0.043 0.000 1.426 194 W HN 0.073 nan 8.180 nan 0.000 0.529 195 R N 1.357 121.974 120.500 0.196 0.000 2.637 195 R HA 0.701 5.041 4.340 0.000 0.000 0.291 195 R C -0.368 176.031 176.300 0.166 0.000 0.963 195 R CA -0.639 55.526 56.100 0.108 0.000 0.901 195 R CB 1.929 32.258 30.300 0.047 0.000 1.160 195 R HN 0.650 nan 8.270 nan 0.000 0.457 196 S N 1.757 117.502 115.700 0.075 0.000 2.661 196 S HA 0.741 5.211 4.470 0.000 0.000 0.285 196 S C -0.639 173.939 174.600 -0.036 0.000 1.138 196 S CA -1.038 57.203 58.200 0.069 0.000 0.855 196 S CB 2.706 65.945 63.200 0.066 0.000 1.136 196 S HN 0.536 nan 8.310 nan 0.000 0.484 197 R N 0.311 120.750 120.500 -0.101 0.000 2.604 197 R HA 0.562 4.902 4.340 0.000 0.000 0.281 197 R C -1.396 174.586 176.300 -0.529 0.000 1.020 197 R CA -0.691 55.218 56.100 -0.319 0.000 0.899 197 R CB 2.126 32.237 30.300 -0.315 0.000 1.205 197 R HN 0.672 nan 8.270 nan 0.000 0.450 198 M N 3.712 122.921 119.600 -0.652 0.000 2.326 198 M HA 0.500 4.980 4.480 0.000 0.000 0.306 198 M C -1.944 173.965 176.300 -0.651 0.000 1.054 198 M CA -0.597 54.388 55.300 -0.525 0.000 0.922 198 M CB 1.563 34.040 32.600 -0.204 0.000 1.632 198 M HN 0.568 nan 8.290 nan 0.000 0.436 199 F N 1.751 121.725 119.950 0.039 0.000 2.540 199 F HA 0.593 5.123 4.527 0.005 0.000 0.317 199 F C 0.174 175.999 175.800 0.042 0.000 1.104 199 F CA -0.783 57.257 58.000 0.067 0.000 0.913 199 F CB 2.157 41.229 39.000 0.119 0.000 1.170 199 F HN 0.560 nan 8.300 nan 0.000 0.450 200 S N 3.555 119.378 115.700 0.205 0.000 2.387 200 S HA 0.360 4.830 4.470 0.000 0.000 0.211 200 S C -2.379 172.267 174.600 0.077 0.000 1.055 200 S CA -0.982 57.270 58.200 0.087 0.000 1.133 200 S CB 0.860 64.079 63.200 0.031 0.000 1.235 200 S HN 0.257 nan 8.310 nan 0.000 0.425 201 P HA -0.042 nan 4.420 nan 0.000 0.218 201 P C 1.471 178.785 177.300 0.024 0.000 1.148 201 P CA 1.321 64.460 63.100 0.065 0.000 0.822 201 P CB 0.172 31.930 31.700 0.096 0.000 0.784 202 A N -1.439 121.352 122.820 -0.048 0.000 1.933 202 A HA -0.184 4.136 4.320 0.000 0.000 0.218 202 A C 1.281 178.875 177.584 0.017 0.000 1.175 202 A CA 1.463 53.434 52.037 -0.110 0.000 0.628 202 A CB -1.583 17.246 19.000 -0.285 0.000 0.814 202 A HN 0.166 nan 8.150 nan 0.000 0.444 203 Y N -0.639 119.683 120.300 0.037 0.000 2.524 203 Y HA 0.408 4.960 4.550 0.004 0.000 0.266 203 Y C 1.628 177.542 175.900 0.025 0.000 1.180 203 Y CA -0.788 57.327 58.100 0.025 0.000 1.244 203 Y CB -0.704 37.768 38.460 0.021 0.000 1.125 203 Y HN 0.405 nan 8.280 nan 0.000 0.524 204 G N 0.687 109.574 108.800 0.145 0.000 2.221 204 G HA2 -0.205 3.755 3.960 0.000 0.000 0.265 204 G HA3 -0.205 3.755 3.960 0.000 0.000 0.265 204 G C -0.466 174.480 174.900 0.075 0.000 1.041 204 G CA 0.445 45.598 45.100 0.088 0.000 0.807 204 G HN 0.324 nan 8.290 nan 0.000 0.502 205 V N 0.058 120.024 119.914 0.086 0.000 2.525 205 V HA 0.526 4.646 4.120 0.000 0.000 0.299 205 V C 1.271 177.393 176.094 0.045 0.000 1.034 205 V CA 0.037 62.374 62.300 0.061 0.000 0.863 205 V CB 1.784 33.647 31.823 0.067 0.000 0.999 205 V HN 0.300 nan 8.190 nan 0.000 0.423 206 V N 4.616 124.520 119.914 -0.015 0.000 2.261 206 V HA 0.034 4.154 4.120 0.000 0.000 0.246 206 V C 0.896 177.025 176.094 0.059 0.000 1.047 206 V CA 1.929 64.158 62.300 -0.118 0.000 1.015 206 V CB -0.270 31.437 31.823 -0.195 0.000 0.642 206 V HN 0.921 nan 8.190 nan 0.000 0.446 207 E N -0.540 119.700 120.200 0.066 0.000 2.321 207 E HA 0.288 4.638 4.350 0.000 0.000 0.281 207 E C -1.641 174.947 176.600 -0.019 0.000 0.910 207 E CA -0.586 55.853 56.400 0.065 0.000 0.770 207 E CB 1.809 31.589 29.700 0.133 0.000 1.225 207 E HN 0.238 nan 8.360 nan 0.000 0.417 208 D N 2.266 122.621 120.400 -0.075 0.000 2.312 208 D HA 0.451 5.091 4.640 0.000 0.000 0.248 208 D C 0.433 176.692 176.300 -0.067 0.000 1.086 208 D CA 0.315 54.283 54.000 -0.053 0.000 0.948 208 D CB 1.854 42.626 40.800 -0.048 0.000 1.162 208 D HN 0.482 nan 8.370 nan 0.000 0.446 209 A N 1.989 124.783 122.820 -0.043 0.000 1.850 209 A HA 0.449 4.769 4.320 0.000 0.000 0.212 209 A C 0.618 178.164 177.584 -0.062 0.000 1.208 209 A CA 1.216 53.228 52.037 -0.042 0.000 0.609 209 A CB -0.236 18.754 19.000 -0.017 0.000 0.860 209 A HN 0.573 nan 8.150 nan 0.000 0.448 210 A N -0.512 122.276 122.820 -0.053 0.000 2.411 210 A HA 0.563 4.883 4.320 0.000 0.000 0.285 210 A C -0.536 176.974 177.584 -0.123 0.000 1.129 210 A CA -0.271 51.689 52.037 -0.128 0.000 0.736 210 A CB 0.625 19.603 19.000 -0.038 0.000 1.186 210 A HN 0.109 nan 8.150 nan 0.000 0.445 211 T N 2.582 117.025 114.554 -0.184 0.000 3.316 211 T HA 0.347 4.697 4.350 0.000 0.000 0.341 211 T C 1.578 176.149 174.700 -0.216 0.000 1.397 211 T CA 0.440 62.455 62.100 -0.142 0.000 1.085 211 T CB 0.774 69.557 68.868 -0.143 0.000 1.160 211 T HN 0.883 nan 8.240 nan 0.000 0.694 212 G N 2.092 110.817 108.800 -0.125 0.000 2.422 212 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 212 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 212 G C 1.720 176.615 174.900 -0.008 0.000 1.146 212 G CA 0.961 46.024 45.100 -0.061 0.000 0.769 212 G HN 0.692 nan 8.290 nan 0.000 0.547 213 S N 0.235 115.938 115.700 0.005 0.000 2.561 213 S HA 0.408 4.878 4.470 0.000 0.000 0.225 213 S C 2.121 176.676 174.600 -0.074 0.000 0.977 213 S CA 0.946 59.230 58.200 0.141 0.000 0.926 213 S CB 0.194 63.572 63.200 0.296 0.000 0.769 213 S HN 0.505 nan 8.310 nan 0.000 0.533 214 A N 0.812 123.391 122.820 -0.401 0.000 2.195 214 A HA 0.730 5.051 4.320 0.000 0.000 0.210 214 A C 2.208 179.678 177.584 -0.190 0.000 1.165 214 A CA 0.593 52.354 52.037 -0.460 0.000 0.806 214 A CB -0.727 17.868 19.000 -0.675 0.000 0.847 214 A HN 0.642 nan 8.150 nan 0.000 0.482 215 A N 0.094 122.791 122.820 -0.205 0.000 1.873 215 A HA 0.176 4.496 4.320 0.000 0.000 0.215 215 A C 2.332 179.774 177.584 -0.237 0.000 1.186 215 A CA 1.787 53.685 52.037 -0.231 0.000 0.616 215 A CB -1.308 17.557 19.000 -0.225 0.000 0.823 215 A HN 0.631 nan 8.150 nan 0.000 0.442 216 G N 0.227 108.944 108.800 -0.140 0.000 2.480 216 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 216 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 216 G C -0.220 174.526 174.900 -0.255 0.000 1.200 216 G CA 1.340 46.358 45.100 -0.137 0.000 0.782 216 G HN 0.471 nan 8.290 nan 0.000 0.554 217 P HA -0.115 nan 4.420 nan 0.000 0.216 217 P C 2.021 178.672 177.300 -1.083 0.000 1.153 217 P CA 0.698 63.454 63.100 -0.573 0.000 0.858 217 P CB -0.111 31.424 31.700 -0.276 0.000 0.789 218 L N -0.497 120.083 121.223 -1.072 0.000 2.046 218 L HA -0.104 4.236 4.340 0.000 0.000 0.208 218 L C 2.197 178.486 176.870 -0.968 0.000 1.077 218 L CA 2.016 56.040 54.840 -1.361 0.000 0.747 218 L CB -1.581 39.859 42.059 -1.032 0.000 0.896 218 L HN -0.121 nan 8.230 nan 0.000 0.432 219 A N -0.201 122.215 122.820 -0.673 0.000 1.883 219 A HA -0.209 4.111 4.320 0.000 0.000 0.217 219 A C 2.268 179.505 177.584 -0.578 0.000 1.186 219 A CA 2.177 53.883 52.037 -0.553 0.000 0.624 219 A CB -0.894 17.892 19.000 -0.356 0.000 0.822 219 A HN 0.507 nan 8.150 nan 0.000 0.444 220 I N -1.522 118.736 120.570 -0.521 0.000 2.163 220 I HA -0.300 3.870 4.170 0.000 0.000 0.243 220 I C 2.531 178.296 176.117 -0.587 0.000 1.085 220 I CA 1.943 62.965 61.300 -0.464 0.000 1.347 220 I CB -0.536 37.251 38.000 -0.354 0.000 1.044 220 I HN 0.505 nan 8.210 nan 0.000 0.408 221 H N 1.121 119.698 119.070 -0.821 0.000 2.319 221 H HA -0.142 4.414 4.556 0.000 0.000 0.299 221 H C 2.128 177.041 175.328 -0.691 0.000 1.092 221 H CA 1.818 57.448 56.048 -0.697 0.000 1.302 221 H CB -0.152 29.055 29.762 -0.925 0.000 1.373 221 H HN 0.182 nan 8.280 nan 0.000 0.497 222 L N -0.689 120.077 121.223 -0.762 0.000 2.093 222 L HA -0.116 4.224 4.340 0.000 0.000 0.208 222 L C 2.750 179.199 176.870 -0.701 0.000 1.085 222 L CA 0.908 55.250 54.840 -0.831 0.000 0.755 222 L CB -0.529 40.932 42.059 -0.997 0.000 0.904 222 L HN 0.394 nan 8.230 nan 0.000 0.435 223 A N 0.138 122.497 122.820 -0.769 0.000 1.872 223 A HA -0.159 4.161 4.320 0.000 0.000 0.214 223 A C 2.373 179.489 177.584 -0.780 0.000 1.187 223 A CA 1.125 52.605 52.037 -0.929 0.000 0.614 223 A CB -0.389 17.639 19.000 -1.621 0.000 0.826 223 A HN 0.272 nan 8.150 nan 0.000 0.442 224 R N -0.938 119.137 120.500 -0.709 0.000 2.105 224 R HA -0.109 4.231 4.340 0.000 0.000 0.239 224 R C 1.126 177.064 176.300 -0.603 0.000 1.135 224 R CA 1.433 57.213 56.100 -0.534 0.000 0.967 224 R CB -0.335 29.549 30.300 -0.693 0.000 0.861 224 R HN 0.600 nan 8.270 nan 0.000 0.442 225 H N -1.078 117.759 119.070 -0.390 0.000 2.538 225 H HA 0.195 4.751 4.556 0.000 0.000 0.286 225 H C 1.091 176.233 175.328 -0.311 0.000 1.035 225 H CA 0.688 56.528 56.048 -0.347 0.000 1.169 225 H CB 0.686 30.141 29.762 -0.513 0.000 1.417 225 H HN 0.498 nan 8.280 nan 0.000 0.567 226 G N 1.257 109.918 108.800 -0.231 0.000 2.143 226 G HA2 -0.290 3.670 3.960 0.000 0.000 0.249 226 G HA3 -0.290 3.670 3.960 0.000 0.000 0.249 226 G C 1.176 176.000 174.900 -0.127 0.000 0.981 226 G CA 0.307 45.327 45.100 -0.133 0.000 0.665 226 G HN 0.310 nan 8.290 nan 0.000 0.528 227 Q N -0.467 119.196 119.800 -0.228 0.000 2.302 227 Q HA 0.325 4.665 4.340 0.000 0.000 0.202 227 Q C 1.816 177.779 176.000 -0.061 0.000 0.936 227 Q CA 1.555 57.295 55.803 -0.104 0.000 0.886 227 Q CB 0.235 28.868 28.738 -0.175 0.000 0.986 227 Q HN 1.033 nan 8.270 nan 0.000 0.487 228 I N -3.177 117.277 120.570 -0.195 0.000 3.264 228 I HA 0.493 4.663 4.170 0.000 0.000 0.315 228 I C -0.793 175.184 176.117 -0.233 0.000 1.154 228 I CA -1.301 59.899 61.300 -0.166 0.000 0.962 228 I CB 2.148 40.026 38.000 -0.203 0.000 1.265 228 I HN -0.258 nan 8.210 nan 0.000 0.463 229 E N 1.067 121.160 120.200 -0.178 0.000 2.250 229 E HA 0.406 4.756 4.350 0.000 0.000 0.269 229 E C -1.429 175.023 176.600 -0.247 0.000 1.018 229 E CA -0.785 55.512 56.400 -0.171 0.000 0.873 229 E CB 1.337 31.012 29.700 -0.043 0.000 1.134 229 E HN 0.329 nan 8.360 nan 0.000 0.403 230 F N 0.940 120.835 119.950 -0.092 0.000 2.629 230 F HA 0.113 4.640 4.527 -0.000 0.000 0.377 230 F C 1.717 177.482 175.800 -0.059 0.000 1.101 230 F CA 1.840 59.789 58.000 -0.084 0.000 1.301 230 F CB 0.250 39.208 39.000 -0.071 0.000 1.062 230 F HN 0.774 nan 8.300 nan 0.000 0.583 231 G N 1.290 110.152 108.800 0.103 0.000 2.195 231 G HA2 -0.220 3.740 3.960 0.000 0.000 0.246 231 G HA3 -0.220 3.740 3.960 0.000 0.000 0.246 231 G C 0.038 174.946 174.900 0.012 0.000 0.984 231 G CA -0.487 44.645 45.100 0.053 0.000 0.633 231 G HN 0.476 nan 8.290 nan 0.000 0.525 232 Q N 1.151 120.939 119.800 -0.021 0.000 2.257 232 Q HA 0.508 4.848 4.340 0.000 0.000 0.255 232 Q C -2.255 173.729 176.000 -0.026 0.000 0.920 232 Q CA -1.972 53.818 55.803 -0.022 0.000 0.927 232 Q CB 1.945 30.662 28.738 -0.035 0.000 1.229 232 Q HN 0.346 nan 8.270 nan 0.000 0.433 233 P HA 0.215 nan 4.420 nan 0.000 0.278 233 P C -0.640 176.692 177.300 0.053 0.000 1.238 233 P CA -0.401 62.721 63.100 0.036 0.000 0.794 233 P CB 0.998 32.744 31.700 0.076 0.000 0.955 234 V N -1.148 118.793 119.914 0.044 0.000 2.864 234 V HA 0.597 4.717 4.120 0.000 0.000 0.314 234 V C -0.299 175.835 176.094 0.067 0.000 1.073 234 V CA -1.148 61.198 62.300 0.077 0.000 0.956 234 V CB 1.922 33.744 31.823 -0.001 0.000 1.023 234 V HN 0.569 nan 8.190 nan 0.000 0.435 235 E N 2.380 122.608 120.200 0.045 0.000 2.156 235 E HA 0.633 4.983 4.350 0.000 0.000 0.279 235 E C -1.355 175.157 176.600 -0.148 0.000 0.965 235 E CA -0.740 55.529 56.400 -0.220 0.000 0.789 235 E CB 1.514 31.142 29.700 -0.120 0.000 1.098 235 E HN 0.777 nan 8.360 nan 0.000 0.397 236 I N 5.593 126.002 120.570 -0.268 0.000 2.382 236 I HA 0.220 4.390 4.170 0.000 0.000 0.285 236 I C -0.899 175.095 176.117 -0.206 0.000 1.007 236 I CA -0.970 60.237 61.300 -0.155 0.000 1.142 236 I CB 1.390 39.281 38.000 -0.183 0.000 1.289 236 I HN 0.473 nan 8.210 nan 0.000 0.453 237 L N 7.377 128.529 121.223 -0.119 0.000 2.272 237 L HA 0.496 4.836 4.340 0.000 0.000 0.289 237 L C -0.458 176.363 176.870 -0.081 0.000 1.032 237 L CA 0.364 55.139 54.840 -0.109 0.000 0.810 237 L CB 1.144 43.156 42.059 -0.078 0.000 1.205 237 L HN 0.664 nan 8.230 nan 0.000 0.422 238 Q N 3.313 123.051 119.800 -0.102 0.000 2.433 238 Q HA 0.603 4.944 4.340 0.000 0.000 0.279 238 Q C 0.564 176.517 176.000 -0.078 0.000 1.105 238 Q CA -0.088 55.656 55.803 -0.098 0.000 0.815 238 Q CB 1.876 30.529 28.738 -0.142 0.000 1.403 238 Q HN 0.951 nan 8.270 nan 0.000 0.435 239 G N 0.601 109.356 108.800 -0.075 0.000 2.179 239 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 239 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 239 G C 0.521 175.402 174.900 -0.033 0.000 0.977 239 G CA 0.416 45.483 45.100 -0.055 0.000 0.641 239 G HN 0.484 nan 8.290 nan 0.000 0.533 240 V N 0.252 120.148 119.914 -0.030 0.000 2.407 240 V HA -0.121 3.999 4.120 0.000 0.000 0.248 240 V C 2.543 178.632 176.094 -0.007 0.000 1.055 240 V CA 2.831 65.121 62.300 -0.016 0.000 1.049 240 V CB -0.313 31.500 31.823 -0.016 0.000 0.662 240 V HN 0.510 nan 8.190 nan 0.000 0.455 241 E N 0.292 120.488 120.200 -0.006 0.000 2.347 241 E HA -0.049 4.301 4.350 0.000 0.000 0.196 241 E C 1.706 178.315 176.600 0.015 0.000 1.008 241 E CA 0.928 57.332 56.400 0.008 0.000 0.852 241 E CB -0.193 29.516 29.700 0.014 0.000 0.783 241 E HN 0.875 nan 8.360 nan 0.000 0.505 242 I N -4.396 116.178 120.570 0.007 0.000 3.928 242 I HA 0.414 4.584 4.170 0.000 0.000 0.335 242 I C 1.029 177.147 176.117 0.002 0.000 1.325 242 I CA 0.147 61.453 61.300 0.010 0.000 1.107 242 I CB 0.131 38.134 38.000 0.007 0.000 1.014 242 I HN 0.034 nan 8.210 nan 0.000 0.400 243 G N 2.595 111.395 108.800 0.000 0.000 2.273 243 G HA2 -0.255 3.705 3.960 0.000 0.000 0.280 243 G HA3 -0.255 3.705 3.960 0.000 0.000 0.280 243 G C 0.105 175.001 174.900 -0.008 0.000 1.047 243 G CA -0.114 44.985 45.100 -0.001 0.000 0.869 243 G HN 0.429 nan 8.290 nan 0.000 0.502 244 R N 0.001 120.494 120.500 -0.012 0.000 2.738 244 R HA 0.263 4.603 4.340 0.000 0.000 0.280 244 R C -2.620 173.674 176.300 -0.010 0.000 1.456 244 R CA -1.788 54.304 56.100 -0.014 0.000 1.612 244 R CB 1.064 31.351 30.300 -0.021 0.000 1.286 244 R HN 0.327 nan 8.270 nan 0.000 0.660 245 P HA 0.044 nan 4.420 nan 0.000 0.266 245 P C -0.536 176.767 177.300 0.005 0.000 1.195 245 P CA 0.250 63.345 63.100 -0.007 0.000 0.768 245 P CB 0.902 32.602 31.700 0.000 0.000 0.838 246 S N 2.484 118.176 115.700 -0.013 0.000 2.736 246 S HA 0.404 4.874 4.470 0.000 0.000 0.285 246 S C -0.338 174.229 174.600 -0.055 0.000 1.163 246 S CA -0.580 57.624 58.200 0.007 0.000 1.025 246 S CB 0.616 63.806 63.200 -0.017 0.000 1.030 246 S HN 0.270 nan 8.310 nan 0.000 0.486 247 L N 4.038 125.258 121.223 -0.005 0.000 2.264 247 L HA 0.575 4.915 4.340 0.000 0.000 0.289 247 L C -0.354 176.421 176.870 -0.158 0.000 1.044 247 L CA -0.127 54.624 54.840 -0.147 0.000 0.807 247 L CB 0.887 42.885 42.059 -0.102 0.000 1.192 247 L HN 0.452 nan 8.230 nan 0.000 0.425 248 M N 3.653 122.997 119.600 -0.427 0.000 2.311 248 M HA 0.487 4.967 4.480 0.000 0.000 0.325 248 M C -1.231 174.800 176.300 -0.449 0.000 1.061 248 M CA -0.329 54.750 55.300 -0.368 0.000 0.957 248 M CB 2.071 34.293 32.600 -0.630 0.000 1.646 248 M HN 0.233 nan 8.290 nan 0.000 0.434 249 F N 1.685 121.668 119.950 0.056 0.000 2.436 249 F HA 0.802 5.329 4.527 0.001 0.000 0.340 249 F C 0.220 176.023 175.800 0.006 0.000 1.113 249 F CA -0.618 57.400 58.000 0.030 0.000 1.022 249 F CB 1.647 40.679 39.000 0.053 0.000 1.128 249 F HN 0.620 nan 8.300 nan 0.000 0.466 250 A N 3.582 126.459 122.820 0.096 0.000 2.539 250 A HA 0.858 5.178 4.320 0.000 0.000 0.296 250 A C -1.343 176.233 177.584 -0.014 0.000 1.073 250 A CA -0.841 51.202 52.037 0.009 0.000 0.700 250 A CB 2.223 21.164 19.000 -0.098 0.000 1.296 250 A HN 0.746 nan 8.150 nan 0.000 0.405 251 K N 0.520 120.904 120.400 -0.026 0.000 2.543 251 K HA 0.676 4.996 4.320 0.000 0.000 0.255 251 K C -1.503 175.080 176.600 -0.030 0.000 0.934 251 K CA -0.301 55.964 56.287 -0.036 0.000 0.810 251 K CB 2.072 34.573 32.500 0.000 0.000 1.315 251 K HN 1.327 nan 8.250 nan 0.000 0.433 252 A N 3.772 126.577 122.820 -0.025 0.000 2.285 252 A HA 0.431 4.751 4.320 0.000 0.000 0.310 252 A C -1.021 176.660 177.584 0.161 0.000 1.266 252 A CA -0.612 51.459 52.037 0.055 0.000 0.832 252 A CB 0.675 19.709 19.000 0.057 0.000 1.163 252 A HN 0.782 nan 8.150 nan 0.000 0.499 253 E N 1.131 121.395 120.200 0.105 0.000 2.222 253 E HA 0.647 4.997 4.350 0.000 0.000 0.272 253 E C 0.769 177.384 176.600 0.026 0.000 0.982 253 E CA 0.349 56.800 56.400 0.085 0.000 0.842 253 E CB 1.691 31.414 29.700 0.037 0.000 1.144 253 E HN 1.240 nan 8.360 nan 0.000 0.397 254 G N 1.855 110.636 108.800 -0.032 0.000 2.594 254 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 254 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 254 G C -0.835 173.815 174.900 -0.417 0.000 1.163 254 G CA -0.145 44.860 45.100 -0.159 0.000 1.074 254 G HN 0.682 nan 8.290 nan 0.000 0.589 255 R N -1.099 119.038 120.500 -0.603 0.000 2.781 255 R HA 0.821 5.161 4.340 0.000 0.000 0.269 255 R C 1.276 177.106 176.300 -0.784 0.000 1.025 255 R CA 0.259 55.740 56.100 -1.031 0.000 0.914 255 R CB 1.058 31.081 30.300 -0.462 0.000 1.236 255 R HN 1.679 nan 8.270 nan 0.000 0.465 256 A N 0.836 123.300 122.820 -0.593 0.000 1.908 256 A HA -0.193 4.127 4.320 0.000 0.000 0.218 256 A C 1.433 179.112 177.584 0.158 0.000 1.181 256 A CA 1.966 54.002 52.037 -0.001 0.000 0.627 256 A CB -0.700 18.432 19.000 0.220 0.000 0.818 256 A HN 0.819 nan 8.150 nan 0.000 0.445 257 E N -1.128 119.081 120.200 0.015 0.000 2.358 257 E HA 0.011 4.362 4.350 0.000 0.000 0.195 257 E C 0.968 177.554 176.600 -0.022 0.000 1.010 257 E CA 0.746 57.153 56.400 0.011 0.000 0.856 257 E CB 0.168 29.860 29.700 -0.015 0.000 0.795 257 E HN 0.709 nan 8.360 nan 0.000 0.504 258 Q N 0.778 120.545 119.800 -0.056 0.000 3.550 258 Q HA 0.221 4.561 4.340 0.000 0.000 0.206 258 Q C -1.403 174.552 176.000 -0.075 0.000 0.891 258 Q CA -0.116 55.655 55.803 -0.054 0.000 0.737 258 Q CB 0.316 29.017 28.738 -0.062 0.000 1.417 258 Q HN 0.135 nan 8.270 nan 0.000 0.460 259 L N 2.165 123.375 121.223 -0.022 0.000 2.331 259 L HA 0.285 4.625 4.340 0.000 0.000 0.278 259 L C 1.494 178.362 176.870 -0.004 0.000 1.106 259 L CA 0.229 55.062 54.840 -0.013 0.000 0.824 259 L CB 1.186 43.295 42.059 0.083 0.000 1.142 259 L HN 0.645 nan 8.230 nan 0.000 0.443 260 T N -0.289 114.258 114.554 -0.012 0.000 3.015 260 T HA 0.172 4.522 4.350 0.000 0.000 0.250 260 T C 0.665 175.367 174.700 0.003 0.000 1.057 260 T CA -0.181 61.915 62.100 -0.006 0.000 1.066 260 T CB 0.334 69.195 68.868 -0.012 0.000 0.959 260 T HN 0.514 nan 8.240 nan 0.000 0.488 261 R N -0.004 120.502 120.500 0.010 0.000 2.594 261 R HA 0.572 4.912 4.340 0.000 0.000 0.265 261 R C -2.475 173.833 176.300 0.014 0.000 1.070 261 R CA -0.540 55.564 56.100 0.007 0.000 0.909 261 R CB 2.270 32.572 30.300 0.005 0.000 1.243 261 R HN 0.072 nan 8.270 nan 0.000 0.455 262 V N 3.480 123.395 119.914 0.001 0.000 2.357 262 V HA 0.321 4.441 4.120 0.000 0.000 0.281 262 V C -0.446 175.641 176.094 -0.012 0.000 1.015 262 V CA -0.591 61.708 62.300 -0.001 0.000 0.827 262 V CB 1.263 33.088 31.823 0.003 0.000 1.018 262 V HN 0.707 nan 8.190 nan 0.000 0.432 263 E N 3.777 123.973 120.200 -0.006 0.000 2.197 263 E HA 0.667 5.017 4.350 0.000 0.000 0.281 263 E C -1.564 175.053 176.600 0.027 0.000 0.995 263 E CA -0.370 56.029 56.400 -0.002 0.000 0.808 263 E CB 1.979 31.680 29.700 0.002 0.000 1.093 263 E HN 0.450 nan 8.360 nan 0.000 0.394 264 V N 3.555 123.500 119.914 0.052 0.000 2.638 264 V HA 0.401 4.521 4.120 0.000 0.000 0.306 264 V C -0.498 175.707 176.094 0.185 0.000 1.052 264 V CA -0.602 61.777 62.300 0.132 0.000 0.885 264 V CB 1.842 33.761 31.823 0.159 0.000 0.999 264 V HN 0.802 nan 8.190 nan 0.000 0.424 265 S N 2.532 118.403 115.700 0.286 0.000 2.627 265 S HA 1.033 5.503 4.470 0.000 0.000 0.283 265 S C -0.380 174.496 174.600 0.460 0.000 1.127 265 S CA -0.199 58.162 58.200 0.268 0.000 0.863 265 S CB 2.462 65.750 63.200 0.147 0.000 1.121 265 S HN 1.615 nan 8.310 nan 0.000 0.479 266 G N 0.761 109.725 108.800 0.273 0.000 2.466 266 G HA2 0.441 4.401 3.960 0.000 0.000 0.291 266 G HA3 0.441 4.401 3.960 0.000 0.000 0.291 266 G C -1.897 173.051 174.900 0.081 0.000 1.460 266 G CA -0.959 44.333 45.100 0.321 0.000 0.791 266 G HN 0.648 nan 8.290 nan 0.000 0.505 267 N N -0.749 118.028 118.700 0.128 0.000 2.424 267 N HA 0.660 5.400 4.740 0.000 0.000 0.257 267 N C 0.296 175.786 175.510 -0.033 0.000 1.250 267 N CA 0.549 53.625 53.050 0.044 0.000 0.946 267 N CB 1.679 40.218 38.487 0.087 0.000 1.175 267 N HN 0.975 nan 8.380 nan 0.000 0.477 268 G N -1.347 107.431 108.800 -0.035 0.000 2.690 268 G HA2 0.558 4.518 3.960 0.000 0.000 0.293 268 G HA3 0.558 4.518 3.960 0.000 0.000 0.293 268 G C -1.602 173.290 174.900 -0.014 0.000 1.399 268 G CA -0.381 44.691 45.100 -0.047 0.000 0.890 268 G HN 0.410 nan 8.290 nan 0.000 0.485 269 V N -0.142 119.774 119.914 0.003 0.000 2.971 269 V HA 0.734 4.854 4.120 0.000 0.000 0.309 269 V C -0.254 175.862 176.094 0.036 0.000 1.130 269 V CA -0.563 61.749 62.300 0.021 0.000 0.964 269 V CB 2.419 34.266 31.823 0.040 0.000 1.029 269 V HN 0.881 nan 8.190 nan 0.000 0.427 270 T N 5.979 120.549 114.554 0.027 0.000 2.814 270 T HA 0.218 4.568 4.350 0.000 0.000 0.297 270 T C 0.310 175.052 174.700 0.070 0.000 0.956 270 T CA 0.423 62.542 62.100 0.032 0.000 1.123 270 T CB 0.694 69.557 68.868 -0.008 0.000 0.902 270 T HN 0.636 nan 8.240 nan 0.000 0.528 271 F N 2.895 122.832 119.950 -0.021 0.000 2.262 271 F HA 0.470 4.998 4.527 0.001 0.000 0.292 271 F C 1.100 176.892 175.800 -0.014 0.000 1.081 271 F CA 0.637 58.630 58.000 -0.011 0.000 1.355 271 F CB 0.027 39.025 39.000 -0.004 0.000 1.069 271 F HN 0.668 nan 8.300 nan 0.000 0.506 272 G N -0.108 108.600 108.800 -0.153 0.000 2.623 272 G HA2 0.607 4.567 3.960 0.000 0.000 0.290 272 G HA3 0.607 4.567 3.960 0.000 0.000 0.290 272 G C -1.691 173.122 174.900 -0.146 0.000 1.437 272 G CA -1.101 43.859 45.100 -0.232 0.000 0.798 272 G HN 0.117 nan 8.290 nan 0.000 0.488 273 R N -1.021 119.345 120.500 -0.224 0.000 2.698 273 R HA 0.769 5.109 4.340 0.000 0.000 0.275 273 R C -0.192 175.822 176.300 -0.476 0.000 1.001 273 R CA -0.449 55.452 56.100 -0.332 0.000 0.896 273 R CB 2.540 32.724 30.300 -0.193 0.000 1.218 273 R HN 1.119 nan 8.270 nan 0.000 0.462 274 G N -0.063 108.218 108.800 -0.866 0.000 2.561 274 G HA2 0.523 4.483 3.960 0.000 0.000 0.310 274 G HA3 0.523 4.483 3.960 0.000 0.000 0.310 274 G C -1.332 173.307 174.900 -0.434 0.000 1.292 274 G CA -0.428 44.304 45.100 -0.613 0.000 0.811 274 G HN 0.569 nan 8.290 nan 0.000 0.482 275 T N -1.850 112.709 114.554 0.009 0.000 2.906 275 T HA 0.725 5.075 4.350 0.000 0.000 0.295 275 T C -0.231 174.702 174.700 0.387 0.000 1.061 275 T CA -0.544 61.684 62.100 0.213 0.000 1.000 275 T CB 1.647 70.583 68.868 0.112 0.000 1.103 275 T HN 1.333 nan 8.240 nan 0.000 0.486 276 I N 0.008 120.819 120.570 0.402 0.000 2.750 276 I HA 0.704 4.874 4.170 0.000 0.000 0.308 276 I C 0.960 177.193 176.117 0.194 0.000 1.016 276 I CA -1.470 60.009 61.300 0.299 0.000 1.098 276 I CB 2.229 40.421 38.000 0.320 0.000 1.279 276 I HN 0.540 nan 8.210 nan 0.000 0.454 277 V N 1.369 121.360 119.914 0.128 0.000 3.633 277 V HA 0.263 4.384 4.120 0.000 0.000 0.283 277 V C 0.163 176.287 176.094 0.049 0.000 1.305 277 V CA 0.349 62.695 62.300 0.076 0.000 1.153 277 V CB -1.303 30.554 31.823 0.056 0.000 0.950 277 V HN 0.688 nan 8.190 nan 0.000 0.432 278 L N 0.000 121.265 121.223 0.070 0.000 2.949 278 L HA 0.000 4.340 4.340 0.000 0.000 0.249 278 L CA 0.000 54.862 54.840 0.037 0.000 0.813 278 L CB 0.000 42.074 42.059 0.025 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502