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 3hqo_1_C DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH XXXXXXXYAN QTRILLVE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 Q N 0.317 120.131 119.800 0.024 0.000 2.124 2 Q HA 0.057 4.397 4.340 -0.000 0.000 0.202 2 Q C 1.714 177.746 176.000 0.054 0.000 0.977 2 Q CA 2.145 57.981 55.803 0.055 0.000 0.850 2 Q CB -0.479 28.268 28.738 0.015 0.000 0.901 2 Q HN 0.704 nan 8.270 nan 0.000 0.429 3 L N -0.494 120.741 121.223 0.020 0.000 2.156 3 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 3 L C 2.140 179.018 176.870 0.014 0.000 1.095 3 L CA 1.171 56.013 54.840 0.003 0.000 0.770 3 L CB -0.377 41.678 42.059 -0.008 0.000 0.914 3 L HN 0.368 nan 8.230 nan 0.000 0.439 4 A N -1.219 121.623 122.820 0.037 0.000 1.929 4 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 4 A C 2.103 179.735 177.584 0.080 0.000 1.176 4 A CA 1.685 53.751 52.037 0.047 0.000 0.628 4 A CB -0.797 18.232 19.000 0.047 0.000 0.816 4 A HN 0.604 nan 8.150 nan 0.000 0.444 5 H N 0.351 119.426 119.070 0.009 0.000 2.423 5 H HA -0.034 4.522 4.556 -0.000 0.000 0.297 5 H C 1.762 177.103 175.328 0.021 0.000 1.075 5 H CA 1.729 57.792 56.048 0.024 0.000 1.342 5 H CB -0.181 29.600 29.762 0.033 0.000 1.395 5 H HN 0.367 nan 8.280 nan 0.000 0.530 6 N N 0.068 118.683 118.700 -0.141 0.000 2.289 6 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 6 N C 1.705 177.135 175.510 -0.133 0.000 1.016 6 N CA 0.985 53.923 53.050 -0.187 0.000 0.872 6 N CB -0.121 38.303 38.487 -0.105 0.000 0.973 6 N HN 0.437 nan 8.380 nan 0.000 0.433 7 L N -0.151 121.028 121.223 -0.073 0.000 2.313 7 L HA 0.005 4.345 4.340 -0.000 0.000 0.214 7 L C 1.880 178.732 176.870 -0.031 0.000 1.119 7 L CA 1.073 55.889 54.840 -0.039 0.000 0.809 7 L CB -0.544 41.508 42.059 -0.012 0.000 0.933 7 L HN 0.211 nan 8.230 nan 0.000 0.449 8 T N -2.730 111.798 114.554 -0.043 0.000 3.100 8 T HA 0.193 4.543 4.350 -0.000 0.000 0.253 8 T C 0.811 175.496 174.700 -0.026 0.000 1.118 8 T CA -0.140 61.955 62.100 -0.008 0.000 1.058 8 T CB -0.179 68.718 68.868 0.049 0.000 0.953 8 T HN 0.030 nan 8.240 nan 0.000 0.515 9 L N 1.354 122.526 121.223 -0.085 0.000 2.466 9 L HA 0.602 4.942 4.340 -0.000 0.000 0.257 9 L C 0.438 177.300 176.870 -0.013 0.000 1.189 9 L CA -0.619 54.183 54.840 -0.063 0.000 0.813 9 L CB 1.009 42.999 42.059 -0.114 0.000 1.118 9 L HN 0.217 nan 8.230 nan 0.000 0.471 10 S N -0.678 115.026 115.700 0.006 0.000 2.537 10 S HA 0.318 4.788 4.470 -0.000 0.000 0.271 10 S C 0.476 175.059 174.600 -0.029 0.000 1.148 10 S CA -0.790 57.427 58.200 0.028 0.000 0.868 10 S CB 1.332 64.604 63.200 0.120 0.000 1.115 10 S HN 0.572 nan 8.310 nan 0.000 0.461 11 I N 0.792 121.266 120.570 -0.160 0.000 2.454 11 I HA 0.041 4.211 4.170 -0.000 0.000 0.254 11 I C 1.135 177.050 176.117 -0.337 0.000 1.156 11 I CA 1.546 62.654 61.300 -0.320 0.000 1.433 11 I CB -0.474 37.228 38.000 -0.498 0.000 1.082 11 I HN 0.523 nan 8.210 nan 0.000 0.432 12 F N 1.335 121.289 119.950 0.006 0.000 2.780 12 F HA 0.133 4.660 4.527 -0.000 0.000 0.299 12 F C 0.597 176.402 175.800 0.008 0.000 1.146 12 F CA -0.231 57.773 58.000 0.006 0.000 1.428 12 F CB -0.864 38.139 39.000 0.005 0.000 1.115 12 F HN -0.023 nan 8.300 nan 0.000 0.583 13 D N 2.765 123.249 120.400 0.140 0.000 2.520 13 D HA 0.015 4.655 4.640 -0.000 0.000 0.243 13 D C -2.040 174.302 176.300 0.070 0.000 1.160 13 D CA -0.669 53.388 54.000 0.095 0.000 0.877 13 D CB 0.127 40.967 40.800 0.067 0.000 1.150 13 D HN 0.045 nan 8.370 nan 0.000 0.494 14 P HA 0.015 nan 4.420 nan 0.000 0.268 14 P C -0.326 176.993 177.300 0.032 0.000 1.204 14 P CA -0.507 62.623 63.100 0.050 0.000 0.768 14 P CB 0.516 32.246 31.700 0.051 0.000 0.842 15 V N 0.301 120.224 119.914 0.014 0.000 3.051 15 V HA 0.510 4.630 4.120 -0.000 0.000 0.306 15 V C 0.596 176.684 176.094 -0.009 0.000 1.083 15 V CA -1.123 61.171 62.300 -0.010 0.000 1.104 15 V CB -0.267 31.538 31.823 -0.029 0.000 1.027 15 V HN 0.691 nan 8.190 nan 0.000 0.483 16 A N 2.692 125.482 122.820 -0.048 0.000 2.448 16 A HA 0.196 4.516 4.320 -0.000 0.000 0.239 16 A C 1.160 178.743 177.584 -0.002 0.000 1.080 16 A CA 0.231 52.239 52.037 -0.049 0.000 0.779 16 A CB -0.405 18.470 19.000 -0.209 0.000 1.026 16 A HN 1.121 nan 8.150 nan 0.000 0.499 17 N N -0.488 118.281 118.700 0.115 0.000 2.449 17 N HA 0.123 4.863 4.740 -0.000 0.000 0.191 17 N C -0.457 175.234 175.510 0.302 0.000 1.161 17 N CA 0.327 53.491 53.050 0.190 0.000 0.863 17 N CB -0.090 38.530 38.487 0.221 0.000 0.980 17 N HN 0.752 nan 8.380 nan 0.000 0.458 18 Y N -1.902 118.412 120.300 0.022 0.000 2.552 18 Y HA 0.484 5.034 4.550 -0.000 0.000 0.337 18 Y C -1.125 174.766 175.900 -0.014 0.000 1.094 18 Y CA -1.575 56.536 58.100 0.017 0.000 1.028 18 Y CB 1.080 39.475 38.460 -0.109 0.000 1.321 18 Y HN -0.257 nan 8.280 nan 0.000 0.456 19 R N 1.798 122.277 120.500 -0.035 0.000 2.404 19 R HA 0.742 5.082 4.340 -0.000 0.000 0.291 19 R C -0.024 176.250 176.300 -0.042 0.000 1.025 19 R CA 0.389 56.412 56.100 -0.129 0.000 0.991 19 R CB 1.584 31.860 30.300 -0.040 0.000 1.053 19 R HN 1.055 nan 8.270 nan 0.000 0.479 20 A N 3.628 126.372 122.820 -0.127 0.000 1.938 20 A HA 0.307 4.626 4.320 -0.000 0.000 0.207 20 A C 0.552 178.124 177.584 -0.020 0.000 1.292 20 A CA 0.554 52.578 52.037 -0.021 0.000 0.700 20 A CB -0.266 18.690 19.000 -0.074 0.000 0.947 20 A HN 0.738 nan 8.150 nan 0.000 0.476 21 A N 1.091 123.871 122.820 -0.066 0.000 2.498 21 A HA 0.457 4.777 4.320 -0.000 0.000 0.239 21 A C 0.006 177.582 177.584 -0.013 0.000 1.068 21 A CA -0.075 51.932 52.037 -0.050 0.000 0.766 21 A CB 0.024 18.979 19.000 -0.077 0.000 1.003 21 A HN 0.361 nan 8.150 nan 0.000 0.497 22 R N 2.064 122.566 120.500 0.003 0.000 2.295 22 R HA 0.413 4.753 4.340 -0.000 0.000 0.324 22 R C -0.686 175.630 176.300 0.027 0.000 0.968 22 R CA -0.346 55.769 56.100 0.026 0.000 0.837 22 R CB 0.949 31.273 30.300 0.040 0.000 1.133 22 R HN 0.709 nan 8.270 nan 0.000 0.450 23 I N 4.219 124.809 120.570 0.034 0.000 2.474 23 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 23 I C 0.426 176.577 176.117 0.056 0.000 1.048 23 I CA -0.128 61.195 61.300 0.038 0.000 1.383 23 I CB 0.738 38.761 38.000 0.037 0.000 1.412 23 I HN 0.328 nan 8.210 nan 0.000 0.531 24 I N 5.523 126.131 120.570 0.062 0.000 2.436 24 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 24 I C -0.741 175.427 176.117 0.085 0.000 1.010 24 I CA -0.341 61.015 61.300 0.093 0.000 1.098 24 I CB 1.700 39.778 38.000 0.130 0.000 1.266 24 I HN 0.530 nan 8.210 nan 0.000 0.434 25 C N 3.284 122.637 119.300 0.089 0.000 2.454 25 C HA 0.579 5.039 4.460 -0.000 0.000 0.336 25 C C 0.526 175.575 174.990 0.098 0.000 1.189 25 C CA -0.463 58.603 59.018 0.080 0.000 1.877 25 C CB 1.694 29.472 27.740 0.064 0.000 2.348 25 C HN 0.651 nan 8.230 nan 0.000 0.508 26 T N 3.992 118.601 114.554 0.091 0.000 2.744 26 T HA 0.367 4.717 4.350 -0.000 0.000 0.291 26 T C 0.097 174.853 174.700 0.094 0.000 0.957 26 T CA -0.144 62.020 62.100 0.107 0.000 1.002 26 T CB 0.099 69.028 68.868 0.102 0.000 0.919 26 T HN 0.348 nan 8.240 nan 0.000 0.468 27 I N 3.852 124.489 120.570 0.113 0.000 2.452 27 I HA 0.471 4.641 4.170 -0.000 0.000 0.287 27 I C 0.990 177.188 176.117 0.134 0.000 1.079 27 I CA 0.019 61.382 61.300 0.104 0.000 1.387 27 I CB 0.082 38.142 38.000 0.100 0.000 1.404 27 I HN 0.725 nan 8.210 nan 0.000 0.522 28 G N 7.247 116.109 108.800 0.104 0.000 2.921 28 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 28 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 28 G C -2.265 172.702 174.900 0.111 0.000 1.370 28 G CA -0.589 44.582 45.100 0.119 0.000 0.847 28 G HN 0.296 nan 8.290 nan 0.000 0.532 29 P HA -0.111 nan 4.420 nan 0.000 0.217 29 P C 1.658 178.976 177.300 0.030 0.000 1.148 29 P CA 1.527 64.671 63.100 0.073 0.000 0.834 29 P CB 0.167 31.885 31.700 0.031 0.000 0.783 30 S N -1.279 114.430 115.700 0.014 0.000 2.489 30 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 30 S C 1.366 175.968 174.600 0.003 0.000 0.995 30 S CA 1.549 59.746 58.200 -0.004 0.000 0.934 30 S CB -0.543 62.645 63.200 -0.020 0.000 0.771 30 S HN 0.424 nan 8.310 nan 0.000 0.522 31 T N -2.290 112.274 114.554 0.016 0.000 3.328 31 T HA 0.298 4.648 4.350 -0.000 0.000 0.305 31 T C 0.857 175.562 174.700 0.008 0.000 0.939 31 T CA -0.430 61.679 62.100 0.015 0.000 0.950 31 T CB 0.103 68.986 68.868 0.026 0.000 1.182 31 T HN 0.137 nan 8.240 nan 0.000 0.545 32 Q N 2.101 121.898 119.800 -0.005 0.000 2.269 32 Q HA 0.101 4.441 4.340 -0.000 0.000 0.201 32 Q C 0.826 176.794 176.000 -0.053 0.000 0.946 32 Q CA 0.466 56.240 55.803 -0.049 0.000 0.877 32 Q CB 0.145 28.811 28.738 -0.120 0.000 0.963 32 Q HN 0.695 nan 8.270 nan 0.000 0.472 33 S N -0.235 115.445 115.700 -0.034 0.000 2.563 33 S HA -0.003 4.467 4.470 -0.000 0.000 0.284 33 S C 1.446 176.035 174.600 -0.019 0.000 1.331 33 S CA 0.013 58.196 58.200 -0.028 0.000 1.047 33 S CB 1.180 64.370 63.200 -0.017 0.000 0.859 33 S HN 0.224 nan 8.310 nan 0.000 0.514 34 V N -0.627 119.276 119.914 -0.018 0.000 2.407 34 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 34 V C 2.354 178.445 176.094 -0.004 0.000 1.055 34 V CA 2.013 64.307 62.300 -0.011 0.000 1.049 34 V CB -1.400 30.416 31.823 -0.011 0.000 0.662 34 V HN 0.893 nan 8.190 nan 0.000 0.455 35 E N 1.277 121.474 120.200 -0.004 0.000 2.204 35 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 35 E C 2.011 178.614 176.600 0.005 0.000 0.990 35 E CA 1.513 57.914 56.400 0.001 0.000 0.821 35 E CB -0.403 29.297 29.700 -0.000 0.000 0.750 35 E HN 0.708 nan 8.360 nan 0.000 0.477 36 A N -0.451 122.371 122.820 0.003 0.000 1.956 36 A HA 0.099 4.419 4.320 -0.000 0.000 0.212 36 A C 2.111 179.703 177.584 0.013 0.000 1.188 36 A CA 0.316 52.358 52.037 0.008 0.000 0.675 36 A CB -0.379 18.624 19.000 0.005 0.000 0.845 36 A HN 0.278 nan 8.150 nan 0.000 0.455 37 L N -0.218 121.010 121.223 0.008 0.000 2.083 37 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 37 L C 2.534 179.413 176.870 0.015 0.000 1.083 37 L CA 1.400 56.247 54.840 0.012 0.000 0.752 37 L CB -0.266 41.797 42.059 0.005 0.000 0.899 37 L HN 0.345 nan 8.230 nan 0.000 0.433 38 K N -0.375 120.033 120.400 0.012 0.000 2.057 38 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 38 K C 2.098 178.710 176.600 0.020 0.000 1.049 38 K CA 1.313 57.609 56.287 0.015 0.000 0.931 38 K CB -0.521 31.986 32.500 0.011 0.000 0.714 38 K HN 0.425 nan 8.250 nan 0.000 0.440 39 G N 1.562 110.375 108.800 0.021 0.000 2.476 39 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 39 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 39 G C 1.402 176.321 174.900 0.032 0.000 1.164 39 G CA 0.803 45.919 45.100 0.027 0.000 0.768 39 G HN 0.074 nan 8.290 nan 0.000 0.560 40 L N 0.428 121.670 121.223 0.032 0.000 2.083 40 L HA 0.088 4.428 4.340 -0.000 0.000 0.209 40 L C 2.808 179.700 176.870 0.038 0.000 1.083 40 L CA 0.940 55.803 54.840 0.038 0.000 0.752 40 L CB -0.448 41.634 42.059 0.038 0.000 0.899 40 L HN 0.231 nan 8.230 nan 0.000 0.433 41 I N -1.210 119.380 120.570 0.033 0.000 2.179 41 I HA -0.344 3.826 4.170 -0.000 0.000 0.242 41 I C 2.445 178.584 176.117 0.037 0.000 1.088 41 I CA 1.262 62.583 61.300 0.035 0.000 1.357 41 I CB -0.225 37.793 38.000 0.030 0.000 1.051 41 I HN 0.351 nan 8.210 nan 0.000 0.409 42 Q N -0.246 119.574 119.800 0.033 0.000 2.167 42 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 42 Q C 2.321 178.341 176.000 0.033 0.000 0.970 42 Q CA 1.391 57.213 55.803 0.031 0.000 0.855 42 Q CB 0.005 28.759 28.738 0.027 0.000 0.911 42 Q HN 0.369 nan 8.270 nan 0.000 0.438 43 S N -1.338 114.383 115.700 0.036 0.000 2.436 43 S HA 0.044 4.514 4.470 -0.000 0.000 0.228 43 S C 1.187 175.809 174.600 0.037 0.000 1.014 43 S CA 0.962 59.184 58.200 0.037 0.000 0.950 43 S CB 0.451 63.679 63.200 0.046 0.000 0.784 43 S HN 0.643 nan 8.310 nan 0.000 0.504 44 G N 0.593 109.417 108.800 0.040 0.000 2.559 44 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.202 44 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.202 44 G C 0.066 174.993 174.900 0.045 0.000 0.992 44 G CA -0.272 44.852 45.100 0.041 0.000 0.764 44 G HN 0.368 nan 8.290 nan 0.000 0.525 45 M N 1.849 121.476 119.600 0.046 0.000 2.252 45 M HA 0.472 4.952 4.480 -0.000 0.000 0.348 45 M C 1.054 177.385 176.300 0.051 0.000 1.334 45 M CA 0.896 56.225 55.300 0.049 0.000 1.071 45 M CB 0.906 33.536 32.600 0.049 0.000 1.763 45 M HN -0.000 nan 8.290 nan 0.000 0.452 46 S N 3.370 119.104 115.700 0.055 0.000 2.545 46 S HA 0.218 4.688 4.470 -0.000 0.000 0.232 46 S C 0.048 174.682 174.600 0.057 0.000 1.070 46 S CA -0.242 57.991 58.200 0.056 0.000 0.923 46 S CB 0.557 63.793 63.200 0.059 0.000 0.806 46 S HN 0.651 nan 8.310 nan 0.000 0.506 47 V N 1.475 121.431 119.914 0.070 0.000 2.735 47 V HA 0.794 4.914 4.120 -0.000 0.000 0.310 47 V C -0.653 175.489 176.094 0.080 0.000 1.061 47 V CA -1.147 61.198 62.300 0.076 0.000 0.913 47 V CB 1.558 33.451 31.823 0.116 0.000 1.005 47 V HN 0.309 nan 8.190 nan 0.000 0.428 48 A N 4.246 127.103 122.820 0.061 0.000 2.260 48 A HA 0.748 5.068 4.320 -0.000 0.000 0.314 48 A C -0.095 177.533 177.584 0.073 0.000 1.257 48 A CA -0.556 51.522 52.037 0.069 0.000 0.871 48 A CB 0.524 19.555 19.000 0.051 0.000 1.166 48 A HN 0.845 nan 8.150 nan 0.000 0.522 49 R N 3.270 123.842 120.500 0.119 0.000 2.346 49 R HA 0.632 4.972 4.340 -0.000 0.000 0.311 49 R C -1.064 175.323 176.300 0.145 0.000 0.983 49 R CA -0.400 55.787 56.100 0.145 0.000 0.880 49 R CB 0.728 31.190 30.300 0.270 0.000 1.100 49 R HN 0.771 nan 8.270 nan 0.000 0.453 50 M N 3.550 123.231 119.600 0.135 0.000 2.149 50 M HA 0.226 4.705 4.480 -0.000 0.000 0.342 50 M C -0.425 175.963 176.300 0.146 0.000 1.068 50 M CA -0.830 54.560 55.300 0.150 0.000 0.991 50 M CB 1.658 34.326 32.600 0.114 0.000 1.596 50 M HN 0.437 nan 8.290 nan 0.000 0.439 51 N N 2.121 120.927 118.700 0.177 0.000 2.437 51 N HA 0.221 4.961 4.740 -0.000 0.000 0.243 51 N C -0.561 175.023 175.510 0.124 0.000 1.041 51 N CA -0.079 53.091 53.050 0.200 0.000 0.940 51 N CB 0.288 38.922 38.487 0.245 0.000 1.133 51 N HN 0.511 nan 8.380 nan 0.000 0.506 52 F N 1.231 121.148 119.950 -0.055 0.000 2.804 52 F HA 0.096 4.623 4.527 -0.000 0.000 0.303 52 F C 1.845 177.654 175.800 0.014 0.000 1.154 52 F CA 0.197 58.147 58.000 -0.084 0.000 1.401 52 F CB 0.174 39.058 39.000 -0.194 0.000 1.106 52 F HN 0.470 nan 8.300 nan 0.000 0.568 53 S N -1.642 114.121 115.700 0.104 0.000 2.561 53 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 53 S C 0.213 174.552 174.600 -0.435 0.000 0.977 53 S CA 0.462 58.590 58.200 -0.120 0.000 0.926 53 S CB -0.281 62.831 63.200 -0.146 0.000 0.769 53 S HN 0.269 nan 8.310 nan 0.000 0.533 54 H N -0.283 118.828 119.070 0.068 0.000 2.930 54 H HA 0.510 5.066 4.556 -0.000 0.000 0.371 54 H C 0.449 175.701 175.328 -0.126 0.000 1.169 54 H CA -0.069 55.960 56.048 -0.033 0.000 1.157 54 H CB 1.418 31.138 29.762 -0.071 0.000 1.789 54 H HN 0.302 nan 8.280 nan 0.000 0.547 55 G N 1.294 110.006 108.800 -0.145 0.000 2.755 55 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 55 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 55 G C -0.028 174.756 174.900 -0.194 0.000 1.427 55 G CA -0.177 44.683 45.100 -0.401 0.000 0.873 55 G HN 0.837 nan 8.290 nan 0.000 0.580 56 S N -0.346 115.277 115.700 -0.128 0.000 2.681 56 S HA 0.511 4.981 4.470 -0.000 0.000 0.270 56 S C 1.178 175.809 174.600 0.052 0.000 1.209 56 S CA 0.183 58.403 58.200 0.034 0.000 0.988 56 S CB 1.172 64.399 63.200 0.044 0.000 1.006 56 S HN 0.725 nan 8.310 nan 0.000 0.558 57 H N -0.134 118.887 119.070 -0.082 0.000 2.489 57 H HA -0.073 4.483 4.556 -0.000 0.000 0.293 57 H C 1.940 177.206 175.328 -0.103 0.000 1.066 57 H CA 1.625 57.511 56.048 -0.270 0.000 1.305 57 H CB 0.168 29.648 29.762 -0.470 0.000 1.386 57 H HN 0.826 nan 8.280 nan 0.000 0.551 58 E N 0.517 120.778 120.200 0.102 0.000 2.107 58 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 58 E C 1.878 178.520 176.600 0.071 0.000 0.982 58 E CA 0.503 56.961 56.400 0.096 0.000 0.809 58 E CB 0.012 29.758 29.700 0.075 0.000 0.756 58 E HN 0.444 nan 8.360 nan 0.000 0.459 59 Y N 0.420 120.649 120.300 -0.119 0.000 2.153 59 Y HA -0.194 4.356 4.550 -0.000 0.000 0.289 59 Y C 2.214 177.983 175.900 -0.218 0.000 1.127 59 Y CA 1.933 59.904 58.100 -0.215 0.000 1.131 59 Y CB -0.134 38.105 38.460 -0.367 0.000 0.995 59 Y HN 0.160 nan 8.280 nan 0.000 0.505 60 H N -0.441 118.644 119.070 0.025 0.000 2.491 60 H HA -0.139 4.417 4.556 -0.000 0.000 0.290 60 H C 2.009 177.405 175.328 0.112 0.000 1.050 60 H CA 1.493 57.525 56.048 -0.027 0.000 1.309 60 H CB -0.173 29.441 29.762 -0.245 0.000 1.392 60 H HN 0.412 nan 8.280 nan 0.000 0.554 61 Q N 0.938 120.906 119.800 0.279 0.000 2.061 61 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 61 Q C 2.083 178.138 176.000 0.092 0.000 0.984 61 Q CA 2.406 58.378 55.803 0.281 0.000 0.846 61 Q CB -0.332 28.574 28.738 0.279 0.000 0.902 61 Q HN 0.368 nan 8.270 nan 0.000 0.421 62 T N -0.478 114.061 114.554 -0.025 0.000 2.746 62 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 62 T C 1.819 176.453 174.700 -0.110 0.000 1.039 62 T CA 1.621 63.664 62.100 -0.095 0.000 1.142 62 T CB -0.752 68.010 68.868 -0.177 0.000 0.866 62 T HN 0.350 nan 8.240 nan 0.000 0.444 63 T N 2.221 116.683 114.554 -0.153 0.000 2.635 63 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 63 T C 1.975 176.676 174.700 0.001 0.000 1.040 63 T CA 1.262 63.312 62.100 -0.082 0.000 1.156 63 T CB -0.543 68.312 68.868 -0.023 0.000 0.863 63 T HN 0.324 nan 8.240 nan 0.000 0.430 64 I N 1.529 122.131 120.570 0.053 0.000 2.163 64 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 64 I C 2.321 178.446 176.117 0.013 0.000 1.085 64 I CA 1.121 62.450 61.300 0.049 0.000 1.347 64 I CB -0.377 37.669 38.000 0.076 0.000 1.044 64 I HN 0.185 nan 8.210 nan 0.000 0.408 65 N N 0.799 119.505 118.700 0.010 0.000 2.309 65 N HA -0.136 4.604 4.740 -0.000 0.000 0.182 65 N C 1.460 176.961 175.510 -0.014 0.000 1.018 65 N CA 1.094 54.142 53.050 -0.004 0.000 0.876 65 N CB -0.473 38.014 38.487 -0.000 0.000 0.972 65 N HN 0.389 nan 8.380 nan 0.000 0.434 66 N N -0.204 118.483 118.700 -0.021 0.000 2.387 66 N HA 0.044 4.784 4.740 -0.000 0.000 0.176 66 N C 1.804 177.305 175.510 -0.015 0.000 1.022 66 N CA 0.159 53.194 53.050 -0.024 0.000 0.883 66 N CB -0.246 38.217 38.487 -0.039 0.000 1.019 66 N HN -0.072 nan 8.380 nan 0.000 0.435 67 V N 1.453 121.361 119.914 -0.009 0.000 2.287 67 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 67 V C 2.292 178.382 176.094 -0.007 0.000 1.053 67 V CA 1.655 63.954 62.300 -0.002 0.000 1.027 67 V CB -0.331 31.497 31.823 0.008 0.000 0.646 67 V HN 0.258 nan 8.190 nan 0.000 0.447 68 R N -0.715 119.778 120.500 -0.013 0.000 2.096 68 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 68 R C 2.451 178.739 176.300 -0.021 0.000 1.127 68 R CA 1.739 57.826 56.100 -0.021 0.000 0.968 68 R CB -0.300 29.984 30.300 -0.027 0.000 0.861 68 R HN 0.592 nan 8.270 nan 0.000 0.440 69 Q N 0.026 119.816 119.800 -0.017 0.000 2.079 69 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 69 Q C 1.984 177.978 176.000 -0.011 0.000 0.974 69 Q CA 1.595 57.389 55.803 -0.015 0.000 0.840 69 Q CB -0.035 28.695 28.738 -0.014 0.000 0.898 69 Q HN 0.375 nan 8.270 nan 0.000 0.430 70 A N 0.481 123.296 122.820 -0.008 0.000 1.969 70 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 70 A C 2.178 179.761 177.584 -0.001 0.000 1.169 70 A CA 1.482 53.517 52.037 -0.003 0.000 0.635 70 A CB -0.710 18.290 19.000 0.000 0.000 0.810 70 A HN 0.529 nan 8.150 nan 0.000 0.445 71 A N 0.003 122.820 122.820 -0.005 0.000 1.855 71 A HA 0.196 4.516 4.320 -0.000 0.000 0.215 71 A C 2.517 180.095 177.584 -0.009 0.000 1.191 71 A CA 1.967 54.001 52.037 -0.006 0.000 0.613 71 A CB -1.085 17.907 19.000 -0.014 0.000 0.829 71 A HN 1.041 nan 8.150 nan 0.000 0.442 72 A N -0.395 122.415 122.820 -0.017 0.000 1.933 72 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 72 A C 1.912 179.491 177.584 -0.009 0.000 1.175 72 A CA 1.597 53.623 52.037 -0.019 0.000 0.628 72 A CB -0.492 18.492 19.000 -0.026 0.000 0.814 72 A HN 0.625 nan 8.150 nan 0.000 0.444 73 E N -0.711 119.486 120.200 -0.005 0.000 2.208 73 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 73 E C 1.477 178.080 176.600 0.005 0.000 0.988 73 E CA 0.713 57.112 56.400 -0.001 0.000 0.828 73 E CB -0.089 29.611 29.700 -0.001 0.000 0.763 73 E HN 0.626 nan 8.360 nan 0.000 0.478 74 L N -0.926 120.302 121.223 0.007 0.000 2.554 74 L HA 0.180 4.520 4.340 -0.000 0.000 0.225 74 L C 1.151 178.033 176.870 0.020 0.000 1.104 74 L CA 0.291 55.140 54.840 0.015 0.000 0.866 74 L CB 0.546 42.615 42.059 0.018 0.000 1.047 74 L HN 0.184 nan 8.230 nan 0.000 0.468 75 G N 1.199 110.009 108.800 0.016 0.000 2.182 75 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 75 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 75 G C -0.015 174.904 174.900 0.032 0.000 1.042 75 G CA 0.220 45.333 45.100 0.022 0.000 0.775 75 G HN 0.239 nan 8.290 nan 0.000 0.501 76 V N -3.399 116.528 119.914 0.022 0.000 3.001 76 V HA 0.803 4.923 4.120 -0.000 0.000 0.314 76 V C -0.190 175.904 176.094 0.001 0.000 1.099 76 V CA -1.881 60.436 62.300 0.028 0.000 0.989 76 V CB 2.073 33.922 31.823 0.044 0.000 1.040 76 V HN 0.195 nan 8.190 nan 0.000 0.434 77 N N 3.230 121.928 118.700 -0.002 0.000 2.414 77 N HA 0.483 5.223 4.740 -0.000 0.000 0.256 77 N C -1.066 174.442 175.510 -0.004 0.000 1.029 77 N CA -0.275 52.761 53.050 -0.023 0.000 0.948 77 N CB 1.639 40.105 38.487 -0.037 0.000 1.102 77 N HN 0.564 nan 8.380 nan 0.000 0.496 78 I N 1.304 121.869 120.570 -0.008 0.000 2.406 78 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 78 I C 0.600 176.715 176.117 -0.004 0.000 0.999 78 I CA -1.306 59.997 61.300 0.005 0.000 1.124 78 I CB 0.922 38.929 38.000 0.011 0.000 1.289 78 I HN 0.362 nan 8.210 nan 0.000 0.441 79 A N 7.421 130.244 122.820 0.004 0.000 2.351 79 A HA 0.751 5.071 4.320 -0.000 0.000 0.257 79 A C -0.182 177.393 177.584 -0.015 0.000 1.087 79 A CA -0.233 51.798 52.037 -0.009 0.000 0.798 79 A CB 0.415 19.416 19.000 0.001 0.000 1.033 79 A HN 0.646 nan 8.150 nan 0.000 0.488 80 I N 0.968 121.513 120.570 -0.042 0.000 2.436 80 I HA 0.552 4.722 4.170 -0.000 0.000 0.289 80 I C 0.291 176.336 176.117 -0.120 0.000 1.010 80 I CA -0.171 61.101 61.300 -0.048 0.000 1.098 80 I CB 2.040 40.024 38.000 -0.028 0.000 1.266 80 I HN 0.681 nan 8.210 nan 0.000 0.434 81 A N 6.906 129.623 122.820 -0.173 0.000 2.342 81 A HA 0.755 5.075 4.320 -0.000 0.000 0.323 81 A C -1.123 176.297 177.584 -0.272 0.000 1.125 81 A CA -0.524 51.266 52.037 -0.412 0.000 0.785 81 A CB 1.307 19.768 19.000 -0.899 0.000 1.221 81 A HN 0.737 nan 8.150 nan 0.000 0.463 82 L N 2.168 123.224 121.223 -0.277 0.000 2.289 82 L HA 0.405 4.745 4.340 -0.000 0.000 0.285 82 L C -0.702 176.102 176.870 -0.109 0.000 1.049 82 L CA -0.401 54.358 54.840 -0.135 0.000 0.804 82 L CB 1.000 42.917 42.059 -0.236 0.000 1.195 82 L HN 0.714 nan 8.230 nan 0.000 0.428 83 D N 3.763 124.214 120.400 0.086 0.000 2.441 83 D HA 0.151 4.791 4.640 -0.000 0.000 0.231 83 D C -0.213 176.184 176.300 0.162 0.000 1.073 83 D CA -0.265 53.849 54.000 0.190 0.000 0.850 83 D CB 1.335 42.309 40.800 0.291 0.000 1.062 83 D HN 0.619 nan 8.370 nan 0.000 0.524 84 T N 1.028 115.648 114.554 0.110 0.000 2.855 84 T HA 0.066 4.416 4.350 -0.000 0.000 0.314 84 T C 1.247 176.028 174.700 0.135 0.000 1.077 84 T CA -0.097 62.053 62.100 0.083 0.000 1.095 84 T CB 2.068 70.974 68.868 0.064 0.000 0.987 84 T HN 0.360 nan 8.240 nan 0.000 0.546 85 K N 1.493 121.964 120.400 0.119 0.000 2.017 85 K HA 0.369 4.689 4.320 -0.000 0.000 0.207 85 K C 1.379 178.052 176.600 0.121 0.000 1.035 85 K CA 1.104 57.461 56.287 0.116 0.000 0.947 85 K CB -0.927 31.625 32.500 0.086 0.000 0.749 85 K HN 1.136 nan 8.250 nan 0.000 0.443 86 G N -0.199 108.651 108.800 0.083 0.000 2.584 86 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.229 86 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.229 86 G C -2.318 172.567 174.900 -0.026 0.000 1.320 86 G CA -0.205 44.935 45.100 0.066 0.000 0.891 86 G HN 0.253 nan 8.290 nan 0.000 0.573 87 P HA 0.230 nan 4.420 nan 0.000 0.261 87 P C 0.107 177.087 177.300 -0.533 0.000 1.650 87 P CA 0.842 63.778 63.100 -0.273 0.000 0.846 87 P CB -0.579 30.960 31.700 -0.267 0.000 1.758 88 E N 0.053 120.033 120.200 -0.366 0.000 2.266 88 E HA 0.416 4.766 4.350 -0.000 0.000 0.277 88 E C -0.657 175.830 176.600 -0.189 0.000 1.018 88 E CA -0.840 55.356 56.400 -0.340 0.000 0.840 88 E CB 0.976 30.631 29.700 -0.076 0.000 1.082 88 E HN 0.081 nan 8.360 nan 0.000 0.395 89 I N 2.248 122.720 120.570 -0.164 0.000 2.460 89 I HA 0.443 4.613 4.170 -0.000 0.000 0.298 89 I C 0.336 176.450 176.117 -0.004 0.000 0.989 89 I CA -1.116 60.134 61.300 -0.083 0.000 1.173 89 I CB 1.377 39.316 38.000 -0.103 0.000 1.338 89 I HN 0.412 nan 8.210 nan 0.000 0.456 90 R N 2.385 122.895 120.500 0.016 0.000 2.854 90 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 90 R C -0.402 175.941 176.300 0.072 0.000 0.994 90 R CA -0.679 55.458 56.100 0.063 0.000 0.945 90 R CB 2.275 32.615 30.300 0.068 0.000 1.194 90 R HN 0.783 nan 8.270 nan 0.000 0.476 91 T N -1.697 112.943 114.554 0.143 0.000 2.770 91 T HA 0.442 4.792 4.350 -0.000 0.000 0.281 91 T C 0.941 175.744 174.700 0.172 0.000 0.981 91 T CA -0.452 61.767 62.100 0.199 0.000 0.955 91 T CB 0.987 70.030 68.868 0.292 0.000 1.060 91 T HN 0.556 nan 8.240 nan 0.000 0.531 92 G N -0.696 108.215 108.800 0.185 0.000 2.494 92 G HA2 0.459 4.419 3.960 -0.000 0.000 0.270 92 G HA3 0.459 4.419 3.960 -0.000 0.000 0.270 92 G C -0.460 174.332 174.900 -0.180 0.000 1.423 92 G CA -0.809 44.390 45.100 0.166 0.000 1.055 92 G HN 0.819 nan 8.290 nan 0.000 0.536 93 Q N -1.329 118.344 119.800 -0.212 0.000 2.212 93 Q HA 0.495 4.835 4.340 -0.000 0.000 0.238 93 Q C -1.472 174.243 176.000 -0.474 0.000 0.955 93 Q CA -0.130 55.542 55.803 -0.217 0.000 0.906 93 Q CB 1.656 30.359 28.738 -0.059 0.000 1.215 93 Q HN 0.345 nan 8.270 nan 0.000 0.478 94 F N 0.074 120.048 119.950 0.039 0.000 2.507 94 F HA 0.250 4.777 4.527 -0.000 0.000 0.328 94 F C -0.152 175.660 175.800 0.019 0.000 1.136 94 F CA -0.950 57.065 58.000 0.024 0.000 0.930 94 F CB 1.395 40.380 39.000 -0.025 0.000 1.166 94 F HN 0.207 nan 8.300 nan 0.000 0.436 95 V N 4.866 124.889 119.914 0.182 0.000 2.557 95 V HA 0.375 4.495 4.120 -0.000 0.000 0.301 95 V C 0.827 176.987 176.094 0.110 0.000 1.026 95 V CA 1.793 64.162 62.300 0.116 0.000 1.137 95 V CB 0.311 32.187 31.823 0.088 0.000 0.917 95 V HN 1.114 nan 8.190 nan 0.000 0.484 96 G N 4.110 112.955 108.800 0.074 0.000 2.279 96 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.223 96 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.223 96 G C 1.602 176.527 174.900 0.043 0.000 1.015 96 G CA 0.674 45.802 45.100 0.047 0.000 0.621 96 G HN 2.422 nan 8.290 nan 0.000 0.506 97 G N -0.176 108.671 108.800 0.079 0.000 2.194 97 G HA2 0.148 4.108 3.960 -0.000 0.000 0.236 97 G HA3 0.148 4.108 3.960 -0.000 0.000 0.236 97 G C -0.041 174.880 174.900 0.036 0.000 0.987 97 G CA 1.204 46.346 45.100 0.070 0.000 0.635 97 G HN 2.085 nan 8.290 nan 0.000 0.520 98 D N -0.625 119.759 120.400 -0.026 0.000 2.579 98 D HA 0.793 5.433 4.640 -0.000 0.000 0.257 98 D C -0.387 175.695 176.300 -0.362 0.000 1.176 98 D CA -0.201 53.689 54.000 -0.183 0.000 0.914 98 D CB 1.237 41.941 40.800 -0.159 0.000 1.431 98 D HN 1.253 nan 8.370 nan 0.000 0.454 99 A N 0.230 122.695 122.820 -0.591 0.000 2.375 99 A HA 0.542 4.862 4.320 -0.000 0.000 0.295 99 A C -1.027 176.313 177.584 -0.407 0.000 1.066 99 A CA -0.785 50.882 52.037 -0.617 0.000 0.722 99 A CB 1.489 19.750 19.000 -1.231 0.000 1.206 99 A HN 0.399 nan 8.150 nan 0.000 0.435 100 V N 4.497 124.265 119.914 -0.244 0.000 2.258 100 V HA 0.201 4.321 4.120 -0.000 0.000 0.258 100 V C -0.111 175.914 176.094 -0.116 0.000 1.121 100 V CA -0.369 61.828 62.300 -0.172 0.000 0.942 100 V CB -0.050 31.703 31.823 -0.115 0.000 1.170 100 V HN 0.808 nan 8.190 nan 0.000 0.487 101 M N 3.458 122.986 119.600 -0.119 0.000 2.188 101 M HA 0.425 4.905 4.480 -0.000 0.000 0.354 101 M C 0.095 176.390 176.300 -0.009 0.000 1.342 101 M CA -0.008 55.268 55.300 -0.040 0.000 1.117 101 M CB -0.150 32.440 32.600 -0.016 0.000 1.670 101 M HN 0.533 nan 8.290 nan 0.000 0.466 102 E N 1.537 121.740 120.200 0.005 0.000 2.176 102 E HA 0.359 4.709 4.350 -0.000 0.000 0.267 102 E C -0.408 176.202 176.600 0.016 0.000 0.893 102 E CA -0.847 55.558 56.400 0.009 0.000 0.761 102 E CB 2.075 31.776 29.700 0.002 0.000 1.133 102 E HN 0.440 nan 8.360 nan 0.000 0.409 103 R N 2.171 122.681 120.500 0.018 0.000 2.976 103 R HA -0.064 4.276 4.340 -0.000 0.000 0.354 103 R C 0.440 176.746 176.300 0.011 0.000 0.794 103 R CA 1.513 57.623 56.100 0.016 0.000 1.085 103 R CB -0.854 29.455 30.300 0.015 0.000 0.896 103 R HN 0.918 nan 8.270 nan 0.000 0.393 104 G N 1.831 110.636 108.800 0.009 0.000 2.229 104 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.189 104 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.189 104 G C -0.065 174.837 174.900 0.003 0.000 1.000 104 G CA -0.142 44.960 45.100 0.004 0.000 0.663 104 G HN 0.886 nan 8.290 nan 0.000 0.493 105 A N 0.124 122.950 122.820 0.009 0.000 2.286 105 A HA 0.761 5.081 4.320 -0.000 0.000 0.286 105 A C 0.372 177.958 177.584 0.003 0.000 1.097 105 A CA 0.701 52.748 52.037 0.016 0.000 0.821 105 A CB 0.692 19.709 19.000 0.030 0.000 1.076 105 A HN 0.669 nan 8.150 nan 0.000 0.490 106 T N 1.614 116.171 114.554 0.005 0.000 2.963 106 T HA 0.425 4.775 4.350 -0.000 0.000 0.343 106 T C -0.111 174.566 174.700 -0.038 0.000 1.146 106 T CA -0.273 61.792 62.100 -0.058 0.000 1.016 106 T CB -0.617 68.210 68.868 -0.069 0.000 1.046 106 T HN 0.891 nan 8.240 nan 0.000 0.496 107 C N 2.423 121.690 119.300 -0.054 0.000 2.370 107 C HA 0.744 5.204 4.460 -0.000 0.000 0.354 107 C C -0.451 174.440 174.990 -0.164 0.000 1.218 107 C CA -1.405 57.642 59.018 0.047 0.000 2.154 107 C CB -0.616 27.247 27.740 0.206 0.000 2.391 107 C HN 0.779 nan 8.230 nan 0.000 0.540 108 Y N 2.004 122.251 120.300 -0.088 0.000 2.402 108 Y HA 0.495 5.045 4.550 -0.000 0.000 0.332 108 Y C 0.627 176.359 175.900 -0.280 0.000 0.960 108 Y CA -0.734 57.279 58.100 -0.144 0.000 1.228 108 Y CB 1.285 39.685 38.460 -0.099 0.000 1.120 108 Y HN 0.791 nan 8.280 nan 0.000 0.491 109 V N 0.730 120.500 119.914 -0.241 0.000 2.509 109 V HA 0.760 4.880 4.120 -0.000 0.000 0.284 109 V C -0.174 175.858 176.094 -0.102 0.000 1.047 109 V CA -0.204 61.879 62.300 -0.363 0.000 0.952 109 V CB 1.486 33.050 31.823 -0.432 0.000 0.988 109 V HN 0.717 nan 8.190 nan 0.000 0.469 110 T N 2.186 116.724 114.554 -0.025 0.000 2.903 110 T HA 0.492 4.841 4.350 -0.000 0.000 0.299 110 T C 0.975 175.734 174.700 0.099 0.000 1.093 110 T CA 0.288 62.439 62.100 0.086 0.000 1.002 110 T CB 1.910 70.899 68.868 0.201 0.000 1.127 110 T HN 1.142 nan 8.240 nan 0.000 0.488 111 T N -0.083 114.519 114.554 0.080 0.000 3.088 111 T HA 0.118 4.468 4.350 -0.000 0.000 0.259 111 T C 0.535 175.352 174.700 0.195 0.000 1.122 111 T CA 0.108 62.249 62.100 0.067 0.000 1.095 111 T CB -0.175 68.692 68.868 -0.003 0.000 0.930 111 T HN 0.467 nan 8.240 nan 0.000 0.508 112 D N 3.552 124.066 120.400 0.189 0.000 2.358 112 D HA 0.162 4.802 4.640 -0.000 0.000 0.258 112 D C -1.204 175.135 176.300 0.066 0.000 1.223 112 D CA -2.320 51.738 54.000 0.096 0.000 0.886 112 D CB 1.646 42.461 40.800 0.024 0.000 1.120 112 D HN 0.115 nan 8.370 nan 0.000 0.482 113 P HA -0.083 nan 4.420 nan 0.000 0.230 113 P C 0.899 177.979 177.300 -0.367 0.000 1.158 113 P CA 0.380 63.282 63.100 -0.329 0.000 0.769 113 P CB 0.270 31.846 31.700 -0.208 0.000 0.807 114 A N 0.116 122.713 122.820 -0.373 0.000 1.940 114 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 114 A C 1.563 178.867 177.584 -0.466 0.000 1.176 114 A CA 1.126 52.865 52.037 -0.496 0.000 0.631 114 A CB -1.643 16.919 19.000 -0.729 0.000 0.814 114 A HN 0.224 nan 8.150 nan 0.000 0.446 115 F N -0.643 119.260 119.950 -0.078 0.000 2.713 115 F HA 0.404 4.931 4.527 -0.000 0.000 0.294 115 F C 1.953 177.693 175.800 -0.099 0.000 1.152 115 F CA -0.088 57.883 58.000 -0.047 0.000 1.385 115 F CB 0.024 39.039 39.000 0.025 0.000 0.981 115 F HN 0.258 nan 8.300 nan 0.000 0.514 116 A N 0.279 122.981 122.820 -0.197 0.000 1.854 116 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 116 A C 1.687 179.171 177.584 -0.168 0.000 1.192 116 A CA 1.620 53.418 52.037 -0.398 0.000 0.611 116 A CB -0.439 18.044 19.000 -0.861 0.000 0.832 116 A HN 0.226 nan 8.150 nan 0.000 0.442 117 D N -0.415 119.908 120.400 -0.128 0.000 2.355 117 D HA 0.024 4.664 4.640 -0.000 0.000 0.218 117 D C 0.715 177.008 176.300 -0.012 0.000 1.004 117 D CA 0.875 54.835 54.000 -0.067 0.000 0.880 117 D CB 0.092 40.856 40.800 -0.059 0.000 0.911 117 D HN 0.725 nan 8.370 nan 0.000 0.528 118 K N -0.381 120.042 120.400 0.038 0.000 3.202 118 K HA 0.456 4.776 4.320 -0.000 0.000 0.206 118 K C 0.421 177.095 176.600 0.124 0.000 1.142 118 K CA -0.686 55.660 56.287 0.098 0.000 0.979 118 K CB 0.841 33.427 32.500 0.144 0.000 0.863 118 K HN -0.150 nan 8.250 nan 0.000 0.479 119 G N 1.211 110.045 108.800 0.058 0.000 2.403 119 G HA2 0.298 4.258 3.960 -0.000 0.000 0.259 119 G HA3 0.298 4.258 3.960 -0.000 0.000 0.259 119 G C -0.063 175.047 174.900 0.350 0.000 1.244 119 G CA -0.164 45.011 45.100 0.125 0.000 0.849 119 G HN 0.399 nan 8.290 nan 0.000 0.532 120 T N -0.943 113.827 114.554 0.361 0.000 2.919 120 T HA 0.396 4.746 4.350 -0.000 0.000 0.282 120 T C 1.247 176.147 174.700 0.334 0.000 1.020 120 T CA -0.836 61.444 62.100 0.300 0.000 0.994 120 T CB 1.725 70.678 68.868 0.142 0.000 1.180 120 T HN 0.506 nan 8.240 nan 0.000 0.566 121 K N -0.071 120.420 120.400 0.151 0.000 2.515 121 K HA -0.010 4.310 4.320 -0.000 0.000 0.196 121 K C 0.305 177.023 176.600 0.198 0.000 1.038 121 K CA 1.043 57.387 56.287 0.095 0.000 0.967 121 K CB -0.145 32.357 32.500 0.003 0.000 0.780 121 K HN 0.401 nan 8.250 nan 0.000 0.483 122 D N 0.488 121.021 120.400 0.222 0.000 2.422 122 D HA 0.037 4.677 4.640 -0.000 0.000 0.218 122 D C -0.098 176.368 176.300 0.278 0.000 1.047 122 D CA 0.555 54.686 54.000 0.218 0.000 0.885 122 D CB 0.567 41.439 40.800 0.121 0.000 1.035 122 D HN 0.177 nan 8.370 nan 0.000 0.502 123 K N 0.517 121.086 120.400 0.281 0.000 2.571 123 K HA 0.311 4.631 4.320 -0.000 0.000 0.252 123 K C -1.757 175.037 176.600 0.323 0.000 0.956 123 K CA -0.520 55.869 56.287 0.171 0.000 0.822 123 K CB 1.166 33.610 32.500 -0.094 0.000 1.286 123 K HN -0.113 nan 8.250 nan 0.000 0.439 124 F N 1.232 121.284 119.950 0.170 0.000 2.790 124 F HA 0.483 5.010 4.527 -0.000 0.000 0.337 124 F C 0.282 176.206 175.800 0.207 0.000 1.163 124 F CA -1.051 57.043 58.000 0.157 0.000 0.997 124 F CB -0.087 39.021 39.000 0.180 0.000 1.437 124 F HN 0.433 nan 8.300 nan 0.000 0.512 125 Y N 1.202 121.634 120.300 0.219 0.000 2.769 125 Y HA 0.525 5.075 4.550 -0.000 0.000 0.230 125 Y C 0.545 176.514 175.900 0.115 0.000 0.966 125 Y CA 0.488 58.663 58.100 0.126 0.000 0.993 125 Y CB -0.099 38.406 38.460 0.075 0.000 1.064 125 Y HN 0.498 nan 8.280 nan 0.000 0.468 126 I N 1.707 122.099 120.570 -0.297 0.000 7.187 126 I HA -0.213 3.957 4.170 -0.000 0.000 0.126 126 I C -0.822 174.808 176.117 -0.813 0.000 1.836 126 I CA 0.626 61.704 61.300 -0.369 0.000 2.037 126 I CB -0.343 37.603 38.000 -0.089 0.000 3.610 126 I HN 0.635 nan 8.210 nan 0.000 0.169 127 D N 5.798 125.790 120.400 -0.679 0.000 2.325 127 D HA -0.063 4.577 4.640 -0.000 0.000 0.225 127 D C 0.300 176.536 176.300 -0.106 0.000 1.096 127 D CA 0.173 53.850 54.000 -0.539 0.000 0.844 127 D CB 0.095 40.789 40.800 -0.177 0.000 0.925 127 D HN 0.475 nan 8.370 nan 0.000 0.513 128 Y N 2.500 122.682 120.300 -0.197 0.000 2.594 128 Y HA 0.127 4.677 4.550 -0.000 0.000 0.344 128 Y C 1.280 177.132 175.900 -0.080 0.000 1.185 128 Y CA -0.586 57.452 58.100 -0.104 0.000 1.565 128 Y CB 0.288 38.700 38.460 -0.080 0.000 1.415 128 Y HN -0.116 nan 8.280 nan 0.000 0.488 129 Q N 2.484 122.150 119.800 -0.222 0.000 2.368 129 Q HA -0.198 4.142 4.340 -0.000 0.000 0.210 129 Q C 0.801 176.584 176.000 -0.363 0.000 0.982 129 Q CA 0.851 56.525 55.803 -0.215 0.000 0.884 129 Q CB 0.120 28.799 28.738 -0.099 0.000 0.933 129 Q HN 0.646 nan 8.270 nan 0.000 0.460 130 N N 0.415 118.654 118.700 -0.769 0.000 2.295 130 N HA -0.009 4.731 4.740 -0.000 0.000 0.221 130 N C 1.262 176.360 175.510 -0.687 0.000 1.129 130 N CA -0.081 52.538 53.050 -0.719 0.000 0.836 130 N CB 0.313 38.391 38.487 -0.682 0.000 1.040 130 N HN 0.164 nan 8.380 nan 0.000 0.494 131 L N 0.661 121.572 121.223 -0.519 0.000 1.994 131 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 131 L C 1.940 178.812 176.870 0.004 0.000 1.071 131 L CA 1.790 56.585 54.840 -0.075 0.000 0.745 131 L CB -0.740 41.337 42.059 0.030 0.000 0.892 131 L HN 0.027 nan 8.230 nan 0.000 0.431 132 S N -0.352 115.332 115.700 -0.027 0.000 2.400 132 S HA -0.172 4.298 4.470 -0.000 0.000 0.232 132 S C 1.809 176.404 174.600 -0.007 0.000 1.025 132 S CA 1.416 59.639 58.200 0.038 0.000 0.993 132 S CB -0.381 62.817 63.200 -0.003 0.000 0.808 132 S HN 0.494 nan 8.310 nan 0.000 0.478 133 K N 0.568 120.932 120.400 -0.060 0.000 2.243 133 K HA 0.115 4.435 4.320 -0.000 0.000 0.201 133 K C 1.869 178.474 176.600 0.009 0.000 1.051 133 K CA 0.628 56.877 56.287 -0.064 0.000 0.970 133 K CB -0.116 32.334 32.500 -0.082 0.000 0.755 133 K HN 0.232 nan 8.250 nan 0.000 0.465 134 V N 1.965 121.915 119.914 0.059 0.000 2.374 134 V HA -0.085 4.034 4.120 -0.000 0.000 0.241 134 V C 1.406 177.565 176.094 0.108 0.000 1.034 134 V CA 0.578 62.944 62.300 0.109 0.000 1.037 134 V CB -0.012 31.941 31.823 0.216 0.000 0.682 134 V HN 0.139 nan 8.190 nan 0.000 0.463 135 V N 0.141 120.129 119.914 0.124 0.000 3.237 135 V HA 0.327 4.447 4.120 -0.000 0.000 0.305 135 V C 0.155 176.310 176.094 0.102 0.000 1.096 135 V CA -0.359 61.995 62.300 0.090 0.000 1.130 135 V CB 0.315 32.173 31.823 0.058 0.000 1.048 135 V HN 0.430 nan 8.190 nan 0.000 0.484 136 R N 1.806 122.316 120.500 0.017 0.000 2.885 136 R HA 0.530 4.870 4.340 -0.000 0.000 0.260 136 R C -2.802 173.432 176.300 -0.111 0.000 1.107 136 R CA -1.997 54.102 56.100 -0.002 0.000 0.978 136 R CB 1.633 31.942 30.300 0.015 0.000 1.227 136 R HN 0.576 nan 8.270 nan 0.000 0.473 137 P HA 0.044 nan 4.420 nan 0.000 0.268 137 P C 0.148 177.367 177.300 -0.136 0.000 1.282 137 P CA 0.694 63.711 63.100 -0.138 0.000 0.880 137 P CB 0.081 31.726 31.700 -0.092 0.000 0.971 138 G N 2.405 111.089 108.800 -0.193 0.000 2.151 138 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.156 138 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.156 138 G C -0.248 174.433 174.900 -0.365 0.000 1.017 138 G CA -0.712 44.237 45.100 -0.252 0.000 0.686 138 G HN 0.542 nan 8.290 nan 0.000 0.503 139 N N -0.614 117.888 118.700 -0.331 0.000 2.456 139 N HA 0.669 5.409 4.740 -0.000 0.000 0.296 139 N C -0.586 174.688 175.510 -0.394 0.000 1.102 139 N CA -0.596 52.277 53.050 -0.294 0.000 0.924 139 N CB 0.822 39.247 38.487 -0.103 0.000 1.186 139 N HN 0.182 nan 8.380 nan 0.000 0.492 140 Y N 1.296 121.562 120.300 -0.058 0.000 2.308 140 Y HA 0.433 4.983 4.550 -0.000 0.000 0.329 140 Y C 0.038 175.842 175.900 -0.160 0.000 1.111 140 Y CA -0.430 57.565 58.100 -0.175 0.000 1.179 140 Y CB 0.713 39.007 38.460 -0.276 0.000 1.201 140 Y HN 0.228 nan 8.280 nan 0.000 0.483 141 I N 4.150 124.676 120.570 -0.074 0.000 2.389 141 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 141 I C -1.169 174.893 176.117 -0.092 0.000 0.999 141 I CA -0.849 60.451 61.300 -0.001 0.000 1.129 141 I CB 0.922 38.946 38.000 0.039 0.000 1.288 141 I HN 0.486 nan 8.210 nan 0.000 0.444 142 Y N 6.234 126.603 120.300 0.115 0.000 2.323 142 Y HA 0.438 4.988 4.550 -0.000 0.000 0.331 142 Y C 0.593 176.558 175.900 0.107 0.000 1.092 142 Y CA -0.552 57.606 58.100 0.097 0.000 1.150 142 Y CB 1.130 39.633 38.460 0.071 0.000 1.200 142 Y HN 0.338 nan 8.280 nan 0.000 0.472 143 I N -0.097 120.612 120.570 0.232 0.000 5.332 143 I HA 0.069 4.239 4.170 -0.000 0.000 0.185 143 I C 0.211 176.434 176.117 0.175 0.000 0.648 143 I CA -0.461 60.958 61.300 0.200 0.000 2.628 143 I CB -0.680 37.432 38.000 0.186 0.000 1.382 143 I HN 0.419 nan 8.210 nan 0.000 0.502 144 D N 1.880 122.377 120.400 0.161 0.000 2.612 144 D HA -0.066 4.574 4.640 -0.000 0.000 0.260 144 D C -0.474 175.889 176.300 0.105 0.000 1.315 144 D CA 0.787 54.877 54.000 0.150 0.000 1.376 144 D CB -1.080 39.855 40.800 0.225 0.000 1.147 144 D HN 0.419 nan 8.370 nan 0.000 0.521 145 D N 1.799 122.265 120.400 0.110 0.000 2.870 145 D HA -0.175 4.465 4.640 -0.000 0.000 0.228 145 D C 0.896 177.235 176.300 0.066 0.000 1.147 145 D CA 1.232 55.281 54.000 0.082 0.000 0.757 145 D CB -1.050 39.788 40.800 0.062 0.000 1.091 145 D HN 0.679 nan 8.370 nan 0.000 0.429 146 G N -1.019 107.849 108.800 0.114 0.000 2.198 146 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 146 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 146 G C 0.829 175.815 174.900 0.143 0.000 1.042 146 G CA 0.305 45.505 45.100 0.166 0.000 0.791 146 G HN 0.563 nan 8.290 nan 0.000 0.502 147 I N -1.297 119.308 120.570 0.058 0.000 3.939 147 I HA 0.324 4.494 4.170 -0.000 0.000 0.313 147 I C 0.856 176.907 176.117 -0.110 0.000 1.274 147 I CA -0.025 61.223 61.300 -0.088 0.000 1.301 147 I CB 0.416 38.261 38.000 -0.257 0.000 1.105 147 I HN 0.243 nan 8.210 nan 0.000 0.427 148 L N 1.788 123.019 121.223 0.014 0.000 2.322 148 L HA 0.589 4.929 4.340 -0.000 0.000 0.281 148 L C -0.857 176.039 176.870 0.043 0.000 1.014 148 L CA -0.317 54.557 54.840 0.057 0.000 0.815 148 L CB 1.164 43.311 42.059 0.148 0.000 1.247 148 L HN -0.083 nan 8.230 nan 0.000 0.421 149 I N 6.093 126.658 120.570 -0.008 0.000 2.466 149 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 149 I C -0.895 175.208 176.117 -0.023 0.000 1.026 149 I CA -0.479 60.757 61.300 -0.108 0.000 1.078 149 I CB 1.737 39.617 38.000 -0.200 0.000 1.249 149 I HN 0.496 nan 8.210 nan 0.000 0.429 150 L N 5.128 126.337 121.223 -0.024 0.000 2.323 150 L HA 0.622 4.962 4.340 -0.000 0.000 0.265 150 L C -0.583 176.262 176.870 -0.042 0.000 1.012 150 L CA -0.716 54.123 54.840 -0.002 0.000 0.820 150 L CB 1.844 43.913 42.059 0.018 0.000 1.334 150 L HN 0.511 nan 8.230 nan 0.000 0.427 151 Q N 0.887 120.629 119.800 -0.096 0.000 2.341 151 Q HA 0.438 4.778 4.340 -0.000 0.000 0.268 151 Q C -1.370 174.502 176.000 -0.214 0.000 1.013 151 Q CA -0.629 55.037 55.803 -0.229 0.000 0.798 151 Q CB 1.997 30.593 28.738 -0.238 0.000 1.253 151 Q HN 0.475 nan 8.270 nan 0.000 0.457 152 V N 5.289 125.061 119.914 -0.236 0.000 2.450 152 V HA -0.046 4.074 4.120 -0.000 0.000 0.281 152 V C 0.679 176.636 176.094 -0.227 0.000 1.019 152 V CA 0.301 62.472 62.300 -0.215 0.000 1.062 152 V CB 0.884 32.589 31.823 -0.195 0.000 0.979 152 V HN 0.888 nan 8.190 nan 0.000 0.477 153 Q N 3.012 122.681 119.800 -0.218 0.000 2.252 153 Q HA 0.174 4.514 4.340 -0.000 0.000 0.195 153 Q C 0.853 176.728 176.000 -0.209 0.000 0.974 153 Q CA 1.012 56.699 55.803 -0.192 0.000 0.846 153 Q CB 0.482 29.123 28.738 -0.161 0.000 0.943 153 Q HN 0.879 nan 8.270 nan 0.000 0.516 154 S N -0.061 115.504 115.700 -0.226 0.000 2.564 154 S HA 0.420 4.890 4.470 -0.000 0.000 0.274 154 S C -0.778 173.672 174.600 -0.249 0.000 1.124 154 S CA -0.954 57.110 58.200 -0.227 0.000 0.869 154 S CB 1.368 64.508 63.200 -0.100 0.000 1.105 154 S HN 0.187 nan 8.310 nan 0.000 0.472 155 H N 1.995 121.048 119.070 -0.027 0.000 2.878 155 H HA 0.275 4.831 4.556 -0.000 0.000 0.290 155 H C 0.815 176.148 175.328 0.008 0.000 1.065 155 H CA -0.203 55.837 56.048 -0.012 0.000 1.477 155 H CB 0.787 30.542 29.762 -0.011 0.000 1.484 155 H HN 0.721 nan 8.280 nan 0.000 0.504 156 E N 2.253 122.529 120.200 0.126 0.000 2.047 156 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 156 E C 0.097 176.759 176.600 0.102 0.000 0.987 156 E CA 1.339 57.812 56.400 0.121 0.000 0.799 156 E CB 0.405 30.207 29.700 0.170 0.000 0.752 156 E HN 0.796 nan 8.360 nan 0.000 0.449 157 D N -2.325 118.135 120.400 0.100 0.000 2.921 157 D HA 0.035 4.675 4.640 -0.000 0.000 0.329 157 D C 0.070 176.395 176.300 0.041 0.000 1.293 157 D CA -0.644 53.393 54.000 0.062 0.000 0.964 157 D CB -0.044 40.786 40.800 0.050 0.000 1.435 157 D HN -0.209 nan 8.370 nan 0.000 0.548 158 E N -0.952 119.251 120.200 0.006 0.000 2.527 158 E HA -0.110 4.240 4.350 -0.000 0.000 0.204 158 E C 0.404 176.999 176.600 -0.010 0.000 1.132 158 E CA 0.868 57.253 56.400 -0.025 0.000 0.905 158 E CB 0.116 29.797 29.700 -0.032 0.000 0.875 158 E HN 0.349 nan 8.360 nan 0.000 0.548 159 Q N -1.655 118.161 119.800 0.026 0.000 2.286 159 Q HA 0.096 4.436 4.340 -0.000 0.000 0.243 159 Q C -0.173 175.866 176.000 0.066 0.000 0.752 159 Q CA 0.247 56.073 55.803 0.038 0.000 0.950 159 Q CB 1.486 30.253 28.738 0.049 0.000 1.253 159 Q HN 0.019 nan 8.270 nan 0.000 0.492 160 T N 1.190 115.798 114.554 0.090 0.000 2.940 160 T HA 0.676 5.026 4.350 -0.000 0.000 0.288 160 T C -0.632 174.125 174.700 0.094 0.000 1.033 160 T CA -0.475 61.688 62.100 0.104 0.000 1.033 160 T CB 1.437 70.395 68.868 0.150 0.000 1.079 160 T HN 0.009 nan 8.240 nan 0.000 0.496 161 L N 1.263 122.509 121.223 0.038 0.000 2.386 161 L HA 0.514 4.854 4.340 -0.000 0.000 0.271 161 L C 0.024 176.806 176.870 -0.147 0.000 0.993 161 L CA -0.874 53.938 54.840 -0.047 0.000 0.819 161 L CB 2.198 44.205 42.059 -0.087 0.000 1.294 161 L HN 0.636 nan 8.230 nan 0.000 0.414 162 E N 1.886 121.953 120.200 -0.221 0.000 2.052 162 E HA 0.312 4.662 4.350 -0.000 0.000 0.283 162 E C -1.175 175.211 176.600 -0.358 0.000 1.071 162 E CA -0.419 55.710 56.400 -0.451 0.000 0.851 162 E CB 0.799 30.308 29.700 -0.319 0.000 1.066 162 E HN 0.573 nan 8.360 nan 0.000 0.396 163 C N 2.725 121.798 119.300 -0.378 0.000 2.401 163 C HA 0.603 5.063 4.460 -0.000 0.000 0.356 163 C C -0.069 174.804 174.990 -0.195 0.000 1.192 163 C CA -0.504 58.372 59.018 -0.237 0.000 2.028 163 C CB 1.660 29.296 27.740 -0.174 0.000 2.344 163 C HN 0.671 nan 8.230 nan 0.000 0.525 164 T N 1.224 115.701 114.554 -0.127 0.000 2.848 164 T HA 0.442 4.792 4.350 -0.000 0.000 0.285 164 T C -0.546 174.133 174.700 -0.036 0.000 0.995 164 T CA -0.373 61.679 62.100 -0.081 0.000 0.970 164 T CB 1.251 70.074 68.868 -0.075 0.000 0.976 164 T HN 0.427 nan 8.240 nan 0.000 0.441 165 V N 3.617 123.527 119.914 -0.007 0.000 2.555 165 V HA 0.214 4.334 4.120 -0.000 0.000 0.286 165 V C 1.657 177.761 176.094 0.016 0.000 1.044 165 V CA -0.010 62.302 62.300 0.020 0.000 1.026 165 V CB 0.772 32.616 31.823 0.035 0.000 0.981 165 V HN 1.178 nan 8.190 nan 0.000 0.480 166 T N 0.410 114.979 114.554 0.025 0.000 3.022 166 T HA 0.165 4.515 4.350 -0.000 0.000 0.250 166 T C 0.392 175.105 174.700 0.022 0.000 1.060 166 T CA 0.277 62.394 62.100 0.028 0.000 1.013 166 T CB -0.350 68.549 68.868 0.052 0.000 0.982 166 T HN 0.839 nan 8.240 nan 0.000 0.508 167 N N -0.352 118.363 118.700 0.025 0.000 2.367 167 N HA 0.415 5.154 4.740 -0.000 0.000 0.278 167 N C -1.611 173.925 175.510 0.044 0.000 1.117 167 N CA -0.811 52.255 53.050 0.026 0.000 0.867 167 N CB 1.726 40.222 38.487 0.014 0.000 1.649 167 N HN -0.120 nan 8.380 nan 0.000 0.479 168 S N 0.836 116.563 115.700 0.045 0.000 2.548 168 S HA 0.283 4.753 4.470 -0.000 0.000 0.277 168 S C -0.832 173.844 174.600 0.125 0.000 1.315 168 S CA 0.034 58.268 58.200 0.056 0.000 1.050 168 S CB -0.120 63.099 63.200 0.031 0.000 0.918 168 S HN 0.716 nan 8.310 nan 0.000 0.497 169 H N 0.386 119.439 119.070 -0.030 0.000 3.081 169 H HA 0.288 4.844 4.556 -0.000 0.000 0.322 169 H C -1.291 173.995 175.328 -0.070 0.000 1.266 169 H CA -0.398 55.627 56.048 -0.038 0.000 1.279 169 H CB 0.542 30.290 29.762 -0.023 0.000 1.954 169 H HN 0.530 nan 8.280 nan 0.000 0.530 170 T N 5.436 119.569 114.554 -0.703 0.000 2.837 170 T HA 0.575 4.925 4.350 -0.000 0.000 0.285 170 T C 0.245 174.538 174.700 -0.678 0.000 0.984 170 T CA -0.526 61.246 62.100 -0.546 0.000 1.049 170 T CB 0.288 68.943 68.868 -0.355 0.000 0.947 170 T HN 0.516 nan 8.240 nan 0.000 0.472 171 I N -0.761 119.536 120.570 -0.455 0.000 2.646 171 I HA 0.744 4.913 4.170 -0.000 0.000 0.299 171 I C 0.039 175.979 176.117 -0.296 0.000 1.036 171 I CA -0.914 60.190 61.300 -0.327 0.000 1.074 171 I CB 2.143 39.979 38.000 -0.274 0.000 1.258 171 I HN 0.436 nan 8.210 nan 0.000 0.430 172 S N 2.427 118.064 115.700 -0.104 0.000 2.623 172 S HA 0.346 4.816 4.470 -0.000 0.000 0.278 172 S C -0.607 174.107 174.600 0.190 0.000 1.148 172 S CA -0.678 57.524 58.200 0.005 0.000 1.028 172 S CB 0.313 63.533 63.200 0.033 0.000 1.145 172 S HN 0.709 nan 8.310 nan 0.000 0.523 173 D N 0.263 120.797 120.400 0.224 0.000 2.329 173 D HA 0.353 4.993 4.640 -0.000 0.000 0.246 173 D C -0.186 176.230 176.300 0.193 0.000 1.111 173 D CA -0.245 53.912 54.000 0.262 0.000 0.941 173 D CB 0.140 41.038 40.800 0.162 0.000 1.169 173 D HN 0.353 nan 8.370 nan 0.000 0.441 174 R N 0.738 121.337 120.500 0.165 0.000 3.034 174 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 174 R C -0.539 175.866 176.300 0.175 0.000 0.861 174 R CA 0.408 56.600 56.100 0.155 0.000 0.588 174 R CB -0.796 29.584 30.300 0.134 0.000 1.035 174 R HN 0.242 nan 8.270 nan 0.000 0.488 175 R N -0.267 120.345 120.500 0.186 0.000 2.500 175 R HA 0.320 4.660 4.340 -0.000 0.000 0.277 175 R C 0.897 177.294 176.300 0.163 0.000 1.026 175 R CA -0.156 56.048 56.100 0.174 0.000 1.058 175 R CB 0.698 31.097 30.300 0.165 0.000 1.078 175 R HN 0.324 nan 8.270 nan 0.000 0.509 176 G N -0.097 108.795 108.800 0.154 0.000 2.483 176 G HA2 0.339 4.299 3.960 -0.000 0.000 0.248 176 G HA3 0.339 4.299 3.960 -0.000 0.000 0.248 176 G C -0.729 174.258 174.900 0.144 0.000 1.248 176 G CA -0.361 44.822 45.100 0.137 0.000 0.838 176 G HN 0.346 nan 8.290 nan 0.000 0.566 177 V N 2.638 122.625 119.914 0.122 0.000 2.483 177 V HA 0.513 4.632 4.120 -0.000 0.000 0.297 177 V C -0.651 175.509 176.094 0.110 0.000 1.027 177 V CA -1.235 61.149 62.300 0.140 0.000 0.855 177 V CB 1.322 33.234 31.823 0.149 0.000 0.995 177 V HN 0.736 nan 8.190 nan 0.000 0.424 178 N N 6.348 125.148 118.700 0.167 0.000 2.430 178 N HA 0.603 5.343 4.740 -0.000 0.000 0.292 178 N C -1.308 174.327 175.510 0.209 0.000 1.051 178 N CA -0.460 52.675 53.050 0.143 0.000 0.917 178 N CB 2.220 40.772 38.487 0.108 0.000 1.164 178 N HN 0.633 nan 8.380 nan 0.000 0.484 179 L N 3.038 124.333 121.223 0.121 0.000 2.372 179 L HA 0.468 4.808 4.340 -0.000 0.000 0.273 179 L C -2.426 174.506 176.870 0.104 0.000 0.989 179 L CA -1.770 53.160 54.840 0.151 0.000 0.841 179 L CB 1.814 43.914 42.059 0.069 0.000 1.225 179 L HN 0.263 nan 8.230 nan 0.000 0.414 180 P HA 0.316 nan 4.420 nan 0.000 0.292 180 P C 0.782 178.108 177.300 0.043 0.000 1.283 180 P CA 0.114 63.252 63.100 0.064 0.000 0.835 180 P CB 2.043 33.763 31.700 0.034 0.000 1.017 181 G N 1.922 110.704 108.800 -0.030 0.000 2.480 181 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.246 181 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.246 181 G C 1.162 176.047 174.900 -0.025 0.000 1.073 181 G CA 0.390 45.444 45.100 -0.077 0.000 0.643 181 G HN 0.556 nan 8.290 nan 0.000 0.525 182 C N 1.453 120.762 119.300 0.015 0.000 2.434 182 C HA 0.248 4.708 4.460 -0.000 0.000 0.298 182 C C 1.299 176.304 174.990 0.024 0.000 1.495 182 C CA 0.338 59.374 59.018 0.029 0.000 1.756 182 C CB -1.620 26.150 27.740 0.050 0.000 1.647 182 C HN 0.829 nan 8.230 nan 0.000 0.579 183 D N 0.284 120.689 120.400 0.009 0.000 3.091 183 D HA -0.170 4.470 4.640 -0.000 0.000 0.215 183 D C 0.110 176.421 176.300 0.018 0.000 1.214 183 D CA 0.638 54.646 54.000 0.014 0.000 0.870 183 D CB -0.568 40.245 40.800 0.021 0.000 0.874 183 D HN 0.460 nan 8.370 nan 0.000 0.393 184 V N 0.563 120.460 119.914 -0.028 0.000 2.458 184 V HA 0.130 4.250 4.120 -0.000 0.000 0.287 184 V C 0.947 177.043 176.094 0.004 0.000 1.009 184 V CA -0.405 61.855 62.300 -0.066 0.000 1.091 184 V CB 1.213 32.832 31.823 -0.340 0.000 0.960 184 V HN 0.313 nan 8.190 nan 0.000 0.476 185 D N 5.129 125.601 120.400 0.119 0.000 2.541 185 D HA 0.318 4.958 4.640 -0.000 0.000 0.231 185 D C -0.342 176.043 176.300 0.140 0.000 1.163 185 D CA 0.420 54.487 54.000 0.112 0.000 1.077 185 D CB -0.351 40.515 40.800 0.110 0.000 1.110 185 D HN 0.696 nan 8.370 nan 0.000 0.499 186 L N 2.764 124.019 121.223 0.054 0.000 2.342 186 L HA 0.531 4.871 4.340 -0.000 0.000 0.271 186 L C -1.866 175.018 176.870 0.024 0.000 1.008 186 L CA -2.077 52.786 54.840 0.038 0.000 0.818 186 L CB 1.812 43.817 42.059 -0.091 0.000 1.296 186 L HN 0.153 nan 8.230 nan 0.000 0.427 187 P HA 0.130 nan 4.420 nan 0.000 0.268 187 P C -0.061 177.251 177.300 0.021 0.000 1.205 187 P CA -0.181 62.936 63.100 0.028 0.000 0.771 187 P CB 1.035 32.754 31.700 0.032 0.000 0.858 188 A N 3.015 125.852 122.820 0.029 0.000 1.824 188 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 188 A C 0.929 178.537 177.584 0.041 0.000 1.209 188 A CA 1.471 53.531 52.037 0.037 0.000 0.614 188 A CB -0.963 18.059 19.000 0.038 0.000 0.852 188 A HN 0.471 nan 8.150 nan 0.000 0.447 189 V N 1.949 121.885 119.914 0.037 0.000 2.320 189 V HA 0.457 4.577 4.120 -0.000 0.000 0.265 189 V C 0.438 176.551 176.094 0.032 0.000 1.048 189 V CA -0.225 62.096 62.300 0.036 0.000 0.865 189 V CB 0.013 31.855 31.823 0.031 0.000 1.043 189 V HN 0.713 nan 8.190 nan 0.000 0.474 190 S N 5.736 121.456 115.700 0.032 0.000 2.596 190 S HA 0.472 4.942 4.470 -0.000 0.000 0.260 190 S C 1.589 176.210 174.600 0.034 0.000 1.336 190 S CA 0.080 58.300 58.200 0.032 0.000 0.993 190 S CB 1.453 64.672 63.200 0.031 0.000 0.923 190 S HN 1.427 nan 8.310 nan 0.000 0.567 191 A N 1.833 124.674 122.820 0.034 0.000 1.892 191 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 191 A C 2.103 179.712 177.584 0.041 0.000 1.188 191 A CA 1.957 54.014 52.037 0.034 0.000 0.631 191 A CB -1.118 17.901 19.000 0.030 0.000 0.822 191 A HN 0.950 nan 8.150 nan 0.000 0.447 192 K N -0.174 120.256 120.400 0.049 0.000 2.160 192 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 192 K C 1.374 178.020 176.600 0.076 0.000 1.047 192 K CA 1.587 57.915 56.287 0.067 0.000 0.930 192 K CB -0.293 32.250 32.500 0.072 0.000 0.720 192 K HN 0.470 nan 8.250 nan 0.000 0.450 193 D N 0.522 120.954 120.400 0.054 0.000 2.137 193 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 193 D C 1.956 178.273 176.300 0.028 0.000 0.970 193 D CA 0.820 54.842 54.000 0.036 0.000 0.837 193 D CB -0.106 40.713 40.800 0.032 0.000 0.981 193 D HN 0.143 nan 8.370 nan 0.000 0.475 194 R N 0.613 121.133 120.500 0.034 0.000 2.105 194 R HA -0.098 4.242 4.340 -0.000 0.000 0.239 194 R C 2.340 178.670 176.300 0.050 0.000 1.135 194 R CA 0.680 56.800 56.100 0.033 0.000 0.967 194 R CB -0.339 29.979 30.300 0.030 0.000 0.861 194 R HN 0.093 nan 8.270 nan 0.000 0.442 195 V N 1.340 121.294 119.914 0.067 0.000 2.261 195 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 195 V C 1.717 177.930 176.094 0.198 0.000 1.047 195 V CA 1.952 64.313 62.300 0.103 0.000 1.015 195 V CB -0.410 31.456 31.823 0.071 0.000 0.642 195 V HN 0.270 nan 8.190 nan 0.000 0.446 196 D N 0.010 120.497 120.400 0.146 0.000 2.117 196 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 196 D C 2.170 178.408 176.300 -0.103 0.000 0.987 196 D CA 1.254 55.243 54.000 -0.018 0.000 0.829 196 D CB -0.199 40.500 40.800 -0.169 0.000 0.961 196 D HN 0.334 nan 8.370 nan 0.000 0.460 197 L N 0.611 121.800 121.223 -0.057 0.000 2.027 197 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 197 L C 2.676 179.538 176.870 -0.013 0.000 1.074 197 L CA 0.978 55.779 54.840 -0.065 0.000 0.745 197 L CB -0.467 41.569 42.059 -0.039 0.000 0.898 197 L HN 0.040 nan 8.230 nan 0.000 0.433 198 Q N 0.042 119.869 119.800 0.045 0.000 2.096 198 Q HA -0.286 4.053 4.340 -0.000 0.000 0.204 198 Q C 2.268 178.321 176.000 0.089 0.000 0.982 198 Q CA 2.121 57.960 55.803 0.060 0.000 0.850 198 Q CB -0.224 28.562 28.738 0.080 0.000 0.901 198 Q HN 0.470 nan 8.270 nan 0.000 0.422 199 F N 0.322 120.282 119.950 0.017 0.000 2.216 199 F HA -0.036 4.491 4.527 -0.000 0.000 0.300 199 F C 1.850 177.630 175.800 -0.033 0.000 1.085 199 F CA 1.696 59.727 58.000 0.052 0.000 1.326 199 F CB -0.522 38.582 39.000 0.172 0.000 1.027 199 F HN 0.096 nan 8.300 nan 0.000 0.497 200 G N 0.056 108.788 108.800 -0.114 0.000 2.404 200 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.215 200 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.215 200 G C 1.707 176.483 174.900 -0.206 0.000 1.174 200 G CA 1.101 46.071 45.100 -0.218 0.000 0.780 200 G HN 0.322 nan 8.290 nan 0.000 0.537 201 V N 0.749 120.583 119.914 -0.133 0.000 2.343 201 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 201 V C 2.661 178.682 176.094 -0.122 0.000 1.051 201 V CA 2.201 64.439 62.300 -0.103 0.000 1.036 201 V CB -0.515 31.273 31.823 -0.058 0.000 0.654 201 V HN 0.455 nan 8.190 nan 0.000 0.451 202 E N -0.325 119.787 120.200 -0.146 0.000 2.051 202 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 202 E C 2.380 178.861 176.600 -0.198 0.000 0.991 202 E CA 1.231 57.545 56.400 -0.144 0.000 0.799 202 E CB -0.127 29.505 29.700 -0.114 0.000 0.748 202 E HN 0.560 nan 8.360 nan 0.000 0.449 203 Q N -0.860 118.735 119.800 -0.343 0.000 2.245 203 Q HA 0.006 4.346 4.340 -0.000 0.000 0.201 203 Q C 1.073 176.956 176.000 -0.196 0.000 0.955 203 Q CA 1.044 56.658 55.803 -0.314 0.000 0.870 203 Q CB 0.691 29.123 28.738 -0.509 0.000 0.945 203 Q HN 0.404 nan 8.270 nan 0.000 0.461 204 G N 1.473 110.164 108.800 -0.181 0.000 2.356 204 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.233 204 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.233 204 G C 0.177 175.010 174.900 -0.112 0.000 1.105 204 G CA 0.109 45.136 45.100 -0.122 0.000 0.861 204 G HN 0.303 nan 8.290 nan 0.000 0.493 205 V N -2.258 117.579 119.914 -0.128 0.000 2.872 205 V HA 0.405 4.525 4.120 -0.000 0.000 0.307 205 V C 1.173 177.205 176.094 -0.102 0.000 1.072 205 V CA 0.693 62.925 62.300 -0.112 0.000 1.148 205 V CB 1.112 32.859 31.823 -0.127 0.000 0.954 205 V HN 0.208 nan 8.190 nan 0.000 0.490 206 D N 3.133 123.474 120.400 -0.099 0.000 2.213 206 D HA 0.116 4.756 4.640 -0.000 0.000 0.205 206 D C 0.731 176.978 176.300 -0.089 0.000 0.961 206 D CA 1.658 55.610 54.000 -0.081 0.000 0.853 206 D CB 0.320 41.081 40.800 -0.064 0.000 0.967 206 D HN 0.838 nan 8.370 nan 0.000 0.496 207 M N -0.712 118.800 119.600 -0.147 0.000 2.520 207 M HA 0.405 4.884 4.480 -0.000 0.000 0.280 207 M C -1.903 174.240 176.300 -0.262 0.000 1.232 207 M CA -0.859 54.344 55.300 -0.163 0.000 0.892 207 M CB 2.841 35.362 32.600 -0.132 0.000 1.728 207 M HN -0.405 nan 8.290 nan 0.000 0.475 208 I N 2.997 123.473 120.570 -0.156 0.000 2.339 208 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 208 I C -1.167 174.972 176.117 0.037 0.000 0.994 208 I CA -0.478 60.747 61.300 -0.125 0.000 1.191 208 I CB 1.029 38.999 38.000 -0.049 0.000 1.343 208 I HN 0.606 nan 8.210 nan 0.000 0.458 209 F N 4.971 124.923 119.950 0.005 0.000 2.406 209 F HA 0.391 4.918 4.527 -0.000 0.000 0.358 209 F C 1.040 176.847 175.800 0.013 0.000 1.161 209 F CA -1.296 56.710 58.000 0.010 0.000 1.185 209 F CB 0.024 39.036 39.000 0.020 0.000 1.421 209 F HN 0.467 nan 8.300 nan 0.000 0.576 210 A N 2.483 125.418 122.820 0.191 0.000 2.444 210 A HA 0.418 4.738 4.320 -0.000 0.000 0.273 210 A C 0.680 178.328 177.584 0.107 0.000 1.136 210 A CA -0.153 51.955 52.037 0.119 0.000 0.799 210 A CB -0.046 19.005 19.000 0.085 0.000 1.081 210 A HN 0.538 nan 8.150 nan 0.000 0.509 211 S N 1.127 116.904 115.700 0.128 0.000 2.592 211 S HA 0.436 4.906 4.470 -0.000 0.000 0.271 211 S C 0.117 174.842 174.600 0.208 0.000 1.326 211 S CA -0.116 58.169 58.200 0.141 0.000 1.024 211 S CB -0.226 63.121 63.200 0.244 0.000 0.921 211 S HN 0.737 nan 8.310 nan 0.000 0.527 212 F N 0.123 120.084 119.950 0.019 0.000 3.079 212 F HA -0.177 4.350 4.527 -0.000 0.000 0.274 212 F C 0.342 176.149 175.800 0.010 0.000 0.940 212 F CA -0.131 57.874 58.000 0.010 0.000 0.932 212 F CB -1.370 37.632 39.000 0.005 0.000 0.891 212 F HN 0.357 nan 8.300 nan 0.000 0.722 213 I N 1.182 121.818 120.570 0.110 0.000 2.710 213 I HA -0.016 4.154 4.170 -0.000 0.000 0.286 213 I C 1.533 177.691 176.117 0.068 0.000 1.181 213 I CA 0.766 62.112 61.300 0.078 0.000 1.430 213 I CB 0.929 38.954 38.000 0.042 0.000 1.367 213 I HN 0.460 nan 8.210 nan 0.000 0.577 214 R N 3.172 123.712 120.500 0.067 0.000 2.568 214 R HA 0.233 4.573 4.340 -0.000 0.000 0.254 214 R C 0.083 176.407 176.300 0.040 0.000 0.925 214 R CA -0.141 55.994 56.100 0.059 0.000 1.025 214 R CB 0.472 30.820 30.300 0.079 0.000 1.428 214 R HN 0.613 nan 8.270 nan 0.000 0.573 215 S N -1.157 114.565 115.700 0.036 0.000 2.607 215 S HA 0.690 5.160 4.470 -0.000 0.000 0.273 215 S C 0.637 175.251 174.600 0.023 0.000 1.148 215 S CA -0.497 57.719 58.200 0.027 0.000 0.833 215 S CB 1.751 64.968 63.200 0.028 0.000 1.130 215 S HN 0.084 nan 8.310 nan 0.000 0.470 216 A N 0.919 123.749 122.820 0.017 0.000 1.858 216 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 216 A C 1.939 179.533 177.584 0.017 0.000 1.190 216 A CA 1.845 53.891 52.037 0.015 0.000 0.617 216 A CB -1.400 17.606 19.000 0.010 0.000 0.827 216 A HN 1.011 nan 8.150 nan 0.000 0.443 217 E N -0.535 119.675 120.200 0.017 0.000 2.114 217 E HA -0.350 4.000 4.350 -0.000 0.000 0.199 217 E C 2.175 178.788 176.600 0.021 0.000 1.008 217 E CA 1.776 58.187 56.400 0.018 0.000 0.810 217 E CB -0.166 29.544 29.700 0.018 0.000 0.739 217 E HN 0.773 nan 8.360 nan 0.000 0.456 218 Q N -0.078 119.738 119.800 0.026 0.000 2.124 218 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 218 Q C 2.103 178.121 176.000 0.031 0.000 0.977 218 Q CA 1.826 57.647 55.803 0.031 0.000 0.850 218 Q CB 0.149 28.911 28.738 0.039 0.000 0.901 218 Q HN 0.248 nan 8.270 nan 0.000 0.429 219 V N 0.154 120.085 119.914 0.028 0.000 2.358 219 V HA -0.163 3.956 4.120 -0.000 0.000 0.246 219 V C 2.312 178.420 176.094 0.023 0.000 1.047 219 V CA 1.714 64.030 62.300 0.027 0.000 1.035 219 V CB -1.327 30.511 31.823 0.025 0.000 0.658 219 V HN 0.606 nan 8.190 nan 0.000 0.452 220 G N -0.034 108.778 108.800 0.020 0.000 2.446 220 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 220 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 220 G C 1.246 176.156 174.900 0.017 0.000 1.168 220 G CA 1.124 46.234 45.100 0.016 0.000 0.771 220 G HN 0.479 nan 8.290 nan 0.000 0.551 221 D N 0.005 120.416 120.400 0.019 0.000 2.221 221 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 221 D C 2.708 179.019 176.300 0.019 0.000 0.982 221 D CA 0.695 54.707 54.000 0.019 0.000 0.857 221 D CB -0.106 40.708 40.800 0.023 0.000 0.934 221 D HN 0.262 nan 8.370 nan 0.000 0.475 222 V N 0.291 120.218 119.914 0.021 0.000 2.283 222 V HA -0.138 3.982 4.120 -0.000 0.000 0.243 222 V C 2.538 178.639 176.094 0.011 0.000 1.039 222 V CA 1.290 63.601 62.300 0.018 0.000 1.016 222 V CB -0.382 31.455 31.823 0.024 0.000 0.650 222 V HN 0.068 nan 8.190 nan 0.000 0.449 223 R N 0.131 120.638 120.500 0.012 0.000 2.096 223 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 223 R C 2.424 178.728 176.300 0.006 0.000 1.127 223 R CA 1.593 57.698 56.100 0.008 0.000 0.968 223 R CB -0.175 30.130 30.300 0.010 0.000 0.861 223 R HN 0.415 nan 8.270 nan 0.000 0.440 224 K N -0.403 120.002 120.400 0.009 0.000 2.097 224 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 224 K C 1.750 178.355 176.600 0.008 0.000 1.050 224 K CA 1.279 57.572 56.287 0.009 0.000 0.938 224 K CB -0.009 32.497 32.500 0.011 0.000 0.718 224 K HN 0.220 nan 8.250 nan 0.000 0.442 225 A N 0.687 123.513 122.820 0.009 0.000 2.067 225 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 225 A C 1.886 179.473 177.584 0.005 0.000 1.156 225 A CA 0.692 52.735 52.037 0.009 0.000 0.683 225 A CB -0.273 18.734 19.000 0.012 0.000 0.808 225 A HN 0.244 nan 8.150 nan 0.000 0.455 226 L N -1.079 120.144 121.223 -0.000 0.000 2.275 226 L HA 0.131 4.471 4.340 -0.000 0.000 0.215 226 L C 1.489 178.355 176.870 -0.006 0.000 1.119 226 L CA 0.576 55.411 54.840 -0.008 0.000 0.790 226 L CB -0.789 41.261 42.059 -0.014 0.000 0.919 226 L HN 0.636 nan 8.230 nan 0.000 0.443 227 G N -0.423 108.376 108.800 -0.001 0.000 2.760 227 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.246 227 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.246 227 G C -2.236 172.663 174.900 -0.001 0.000 1.359 227 G CA -0.334 44.767 45.100 0.001 0.000 0.861 227 G HN 0.038 nan 8.290 nan 0.000 0.541 228 P HA 0.108 nan 4.420 nan 0.000 0.231 228 P C 1.734 179.032 177.300 -0.003 0.000 1.168 228 P CA 0.872 63.972 63.100 0.001 0.000 0.779 228 P CB 0.158 31.860 31.700 0.003 0.000 0.844 229 K N -0.269 120.127 120.400 -0.006 0.000 2.148 229 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 229 K C 1.490 178.080 176.600 -0.017 0.000 1.050 229 K CA 1.228 57.509 56.287 -0.011 0.000 0.942 229 K CB -0.682 31.810 32.500 -0.013 0.000 0.724 229 K HN 0.149 nan 8.250 nan 0.000 0.446 230 G N 1.739 110.529 108.800 -0.017 0.000 4.804 230 G HA2 0.075 4.034 3.960 -0.000 0.000 0.310 230 G HA3 0.075 4.034 3.960 -0.000 0.000 0.310 230 G C 0.900 175.791 174.900 -0.015 0.000 1.389 230 G CA -0.500 44.586 45.100 -0.023 0.000 1.106 230 G HN 0.234 nan 8.290 nan 0.000 0.595 231 R N -0.935 119.560 120.500 -0.008 0.000 2.153 231 R HA 0.069 4.409 4.340 -0.000 0.000 0.218 231 R C 0.631 176.930 176.300 -0.001 0.000 1.072 231 R CA 0.805 56.904 56.100 -0.002 0.000 0.990 231 R CB 0.056 30.357 30.300 0.003 0.000 0.889 231 R HN 0.039 nan 8.270 nan 0.000 0.452 232 D N 1.222 121.620 120.400 -0.004 0.000 2.317 232 D HA 0.110 4.750 4.640 -0.000 0.000 0.211 232 D C 0.590 176.886 176.300 -0.007 0.000 0.966 232 D CA 0.466 54.465 54.000 -0.002 0.000 0.876 232 D CB 0.092 40.891 40.800 -0.003 0.000 0.927 232 D HN 0.237 nan 8.370 nan 0.000 0.519 233 I N 1.427 121.988 120.570 -0.016 0.000 2.556 233 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 233 I C 0.933 177.043 176.117 -0.012 0.000 1.114 233 I CA -0.125 61.160 61.300 -0.025 0.000 1.418 233 I CB 0.661 38.635 38.000 -0.043 0.000 1.394 233 I HN -0.280 nan 8.210 nan 0.000 0.552 234 M N 6.409 126.005 119.600 -0.007 0.000 2.242 234 M HA 0.323 4.803 4.480 -0.000 0.000 0.344 234 M C -0.410 175.904 176.300 0.024 0.000 1.140 234 M CA 0.209 55.518 55.300 0.016 0.000 1.160 234 M CB 0.814 33.434 32.600 0.033 0.000 1.491 234 M HN 0.427 nan 8.290 nan 0.000 0.459 235 I N 3.883 124.481 120.570 0.045 0.000 2.437 235 I HA 0.253 4.423 4.170 -0.000 0.000 0.279 235 I C -0.759 175.415 176.117 0.095 0.000 1.028 235 I CA -0.473 60.864 61.300 0.061 0.000 1.142 235 I CB 0.880 38.905 38.000 0.041 0.000 1.266 235 I HN 0.436 nan 8.210 nan 0.000 0.461 236 I N 5.289 125.961 120.570 0.171 0.000 2.301 236 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 236 I C 0.230 176.420 176.117 0.122 0.000 1.046 236 I CA -0.508 60.897 61.300 0.176 0.000 1.282 236 I CB 0.731 38.917 38.000 0.310 0.000 1.409 236 I HN 0.488 nan 8.210 nan 0.000 0.484 237 C N 6.730 126.061 119.300 0.052 0.000 2.566 237 C HA 0.171 4.631 4.460 -0.000 0.000 0.393 237 C C 1.072 176.047 174.990 -0.025 0.000 1.309 237 C CA -0.784 58.248 59.018 0.024 0.000 1.801 237 C CB -0.720 27.030 27.740 0.016 0.000 2.493 237 C HN 0.580 nan 8.230 nan 0.000 0.575 238 K N 4.034 124.412 120.400 -0.036 0.000 2.273 238 K HA 0.307 4.627 4.320 -0.000 0.000 0.287 238 K C -0.234 176.293 176.600 -0.121 0.000 1.089 238 K CA -0.150 56.074 56.287 -0.104 0.000 0.909 238 K CB 0.329 32.758 32.500 -0.118 0.000 1.123 238 K HN 0.521 nan 8.250 nan 0.000 0.473 239 I N 4.647 125.148 120.570 -0.116 0.000 2.347 239 I HA -0.024 4.146 4.170 -0.000 0.000 0.294 239 I C 1.011 177.029 176.117 -0.165 0.000 1.090 239 I CA 0.575 61.808 61.300 -0.112 0.000 1.314 239 I CB -0.231 37.720 38.000 -0.081 0.000 1.423 239 I HN 0.767 nan 8.210 nan 0.000 0.503 240 E N 4.643 124.709 120.200 -0.223 0.000 2.945 240 E HA 0.154 4.504 4.350 -0.000 0.000 0.196 240 E C -0.601 175.874 176.600 -0.209 0.000 0.965 240 E CA -0.540 55.674 56.400 -0.310 0.000 1.270 240 E CB 0.360 29.712 29.700 -0.581 0.000 1.045 240 E HN 0.612 nan 8.360 nan 0.000 0.474 241 N N -0.485 118.182 118.700 -0.055 0.000 2.774 241 N HA 0.101 4.841 4.740 -0.000 0.000 0.264 241 N C 0.278 175.833 175.510 0.075 0.000 1.415 241 N CA -0.721 52.377 53.050 0.080 0.000 0.815 241 N CB 0.720 39.339 38.487 0.219 0.000 1.514 241 N HN -0.026 nan 8.380 nan 0.000 0.523 242 H N -0.355 118.730 119.070 0.025 0.000 2.289 242 H HA -0.162 4.394 4.556 -0.000 0.000 0.296 242 H C 1.610 176.945 175.328 0.011 0.000 1.091 242 H CA 3.167 59.222 56.048 0.012 0.000 1.274 242 H CB 0.319 30.092 29.762 0.018 0.000 1.364 242 H HN 0.715 nan 8.280 nan 0.000 0.490 243 Q N -1.239 118.631 119.800 0.117 0.000 2.137 243 Q HA -0.006 4.333 4.340 -0.000 0.000 0.198 243 Q C 2.628 178.630 176.000 0.003 0.000 0.960 243 Q CA 0.971 56.809 55.803 0.057 0.000 0.847 243 Q CB -0.391 28.406 28.738 0.098 0.000 0.915 243 Q HN 0.482 nan 8.270 nan 0.000 0.448 244 G N 1.603 110.412 108.800 0.014 0.000 2.469 244 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 244 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 244 G C 1.529 176.407 174.900 -0.038 0.000 1.136 244 G CA 1.246 46.342 45.100 -0.005 0.000 0.759 244 G HN 0.255 nan 8.290 nan 0.000 0.562 245 V N 0.124 119.997 119.914 -0.069 0.000 2.379 245 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 245 V C 2.702 178.744 176.094 -0.088 0.000 1.044 245 V CA 2.090 64.337 62.300 -0.089 0.000 1.036 245 V CB -0.477 31.270 31.823 -0.127 0.000 0.664 245 V HN 0.452 nan 8.190 nan 0.000 0.453 246 Q N 0.204 119.940 119.800 -0.106 0.000 2.170 246 Q HA -0.174 4.166 4.340 -0.000 0.000 0.203 246 Q C 1.250 177.225 176.000 -0.041 0.000 0.976 246 Q CA 1.334 57.089 55.803 -0.081 0.000 0.858 246 Q CB 0.024 28.714 28.738 -0.081 0.000 0.907 246 Q HN 0.597 nan 8.270 nan 0.000 0.433 247 N N 0.408 119.090 118.700 -0.029 0.000 2.251 247 N HA 0.003 4.743 4.740 -0.000 0.000 0.217 247 N C 1.075 176.576 175.510 -0.016 0.000 1.124 247 N CA -0.007 53.035 53.050 -0.015 0.000 0.843 247 N CB 0.245 38.732 38.487 -0.001 0.000 1.024 247 N HN 0.225 nan 8.380 nan 0.000 0.501 248 I N 1.359 121.913 120.570 -0.026 0.000 2.185 248 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 248 I C 1.441 177.547 176.117 -0.018 0.000 1.088 248 I CA 1.701 62.986 61.300 -0.025 0.000 1.347 248 I CB -0.011 37.969 38.000 -0.033 0.000 1.041 248 I HN 0.079 nan 8.210 nan 0.000 0.415 249 D N 0.126 120.515 120.400 -0.018 0.000 2.108 249 D HA -0.202 4.438 4.640 -0.000 0.000 0.190 249 D C 2.379 178.672 176.300 -0.011 0.000 0.995 249 D CA 2.336 56.327 54.000 -0.016 0.000 0.834 249 D CB -0.487 40.303 40.800 -0.017 0.000 0.967 249 D HN 0.555 nan 8.370 nan 0.000 0.446 250 S N 0.238 115.933 115.700 -0.008 0.000 2.423 250 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 250 S C 2.317 176.916 174.600 -0.000 0.000 1.014 250 S CA 0.338 58.536 58.200 -0.004 0.000 0.965 250 S CB -0.481 62.718 63.200 -0.002 0.000 0.785 250 S HN 0.247 nan 8.310 nan 0.000 0.495 251 I N 1.395 121.964 120.570 -0.001 0.000 2.202 251 I HA -0.106 4.064 4.170 -0.000 0.000 0.242 251 I C 2.412 178.531 176.117 0.003 0.000 1.091 251 I CA 1.192 62.494 61.300 0.003 0.000 1.368 251 I CB -0.390 37.610 38.000 0.001 0.000 1.058 251 I HN 0.260 nan 8.210 nan 0.000 0.410 252 I N 0.712 121.281 120.570 -0.001 0.000 2.163 252 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 252 I C 2.621 178.741 176.117 0.004 0.000 1.085 252 I CA 1.495 62.795 61.300 0.001 0.000 1.347 252 I CB -0.340 37.657 38.000 -0.004 0.000 1.044 252 I HN 0.254 nan 8.210 nan 0.000 0.408 253 E N 1.157 121.357 120.200 0.001 0.000 2.097 253 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 253 E C 2.012 178.616 176.600 0.006 0.000 1.000 253 E CA 1.632 58.033 56.400 0.002 0.000 0.804 253 E CB -0.010 29.689 29.700 -0.002 0.000 0.740 253 E HN 0.373 nan 8.360 nan 0.000 0.454 254 E N 0.213 120.418 120.200 0.008 0.000 2.122 254 E HA 0.011 4.361 4.350 -0.000 0.000 0.190 254 E C 0.943 177.553 176.600 0.016 0.000 0.977 254 E CA 0.733 57.140 56.400 0.012 0.000 0.820 254 E CB -0.238 29.470 29.700 0.012 0.000 0.770 254 E HN 0.299 nan 8.360 nan 0.000 0.462 255 S N 0.925 116.635 115.700 0.018 0.000 2.624 255 S HA 0.153 4.623 4.470 -0.000 0.000 0.263 255 S C 0.596 175.212 174.600 0.027 0.000 1.287 255 S CA -0.591 57.623 58.200 0.025 0.000 0.990 255 S CB 1.213 64.427 63.200 0.024 0.000 0.950 255 S HN -0.108 nan 8.310 nan 0.000 0.561 256 D N 0.346 120.768 120.400 0.037 0.000 2.367 256 D HA 0.306 4.946 4.640 -0.000 0.000 0.207 256 D C 0.801 177.128 176.300 0.045 0.000 1.034 256 D CA 0.802 54.826 54.000 0.040 0.000 0.861 256 D CB 0.503 41.330 40.800 0.045 0.000 0.943 256 D HN 0.785 nan 8.370 nan 0.000 0.515 257 G N 0.021 108.848 108.800 0.044 0.000 2.356 257 G HA2 0.399 4.359 3.960 -0.000 0.000 0.294 257 G HA3 0.399 4.359 3.960 -0.000 0.000 0.294 257 G C -1.818 173.093 174.900 0.017 0.000 1.423 257 G CA -0.644 44.477 45.100 0.035 0.000 0.806 257 G HN -0.098 nan 8.290 nan 0.000 0.527 258 I N 0.739 121.303 120.570 -0.009 0.000 2.569 258 I HA 0.558 4.727 4.170 -0.000 0.000 0.296 258 I C -0.141 175.924 176.117 -0.087 0.000 1.028 258 I CA -0.816 60.461 61.300 -0.038 0.000 1.082 258 I CB 1.854 39.834 38.000 -0.034 0.000 1.264 258 I HN 0.552 nan 8.210 nan 0.000 0.429 259 M N 5.604 125.127 119.600 -0.129 0.000 2.243 259 M HA 0.403 4.883 4.480 -0.000 0.000 0.324 259 M C -1.170 175.044 176.300 -0.144 0.000 1.031 259 M CA -0.768 54.420 55.300 -0.186 0.000 0.949 259 M CB 1.734 34.141 32.600 -0.322 0.000 1.615 259 M HN 0.262 nan 8.290 nan 0.000 0.430 260 V N 5.024 124.865 119.914 -0.122 0.000 2.276 260 V HA 0.218 4.338 4.120 -0.000 0.000 0.249 260 V C 0.665 176.687 176.094 -0.120 0.000 1.160 260 V CA -0.492 61.744 62.300 -0.105 0.000 1.042 260 V CB -0.417 31.361 31.823 -0.075 0.000 1.224 260 V HN 0.857 nan 8.190 nan 0.000 0.496 261 A N 5.395 128.127 122.820 -0.147 0.000 2.666 261 A HA 0.304 4.624 4.320 -0.000 0.000 0.301 261 A C 1.426 178.930 177.584 -0.134 0.000 1.470 261 A CA -0.262 51.684 52.037 -0.151 0.000 1.159 261 A CB -0.261 18.621 19.000 -0.196 0.000 1.116 261 A HN 0.829 nan 8.150 nan 0.000 0.548 262 R N 2.156 122.599 120.500 -0.095 0.000 2.193 262 R HA -0.057 4.283 4.340 -0.000 0.000 0.213 262 R C 2.275 178.535 176.300 -0.067 0.000 1.055 262 R CA 0.986 57.041 56.100 -0.075 0.000 0.995 262 R CB -0.042 30.226 30.300 -0.054 0.000 0.893 262 R HN 0.734 nan 8.270 nan 0.000 0.459 263 G N 1.872 110.637 108.800 -0.059 0.000 2.545 263 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 263 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 263 G C 0.997 175.874 174.900 -0.039 0.000 1.218 263 G CA 1.206 46.286 45.100 -0.034 0.000 0.787 263 G HN 0.225 nan 8.290 nan 0.000 0.571 264 D N -0.017 120.340 120.400 -0.072 0.000 2.183 264 D HA -0.003 4.637 4.640 -0.000 0.000 0.203 264 D C 2.472 178.727 176.300 -0.075 0.000 0.969 264 D CA 0.099 54.065 54.000 -0.056 0.000 0.842 264 D CB 0.030 40.727 40.800 -0.172 0.000 0.957 264 D HN 0.199 nan 8.370 nan 0.000 0.484 265 L N 0.926 122.083 121.223 -0.111 0.000 2.017 265 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 265 L C 2.268 179.097 176.870 -0.069 0.000 1.073 265 L CA 1.494 56.281 54.840 -0.089 0.000 0.745 265 L CB -0.614 41.387 42.059 -0.096 0.000 0.894 265 L HN 0.033 nan 8.230 nan 0.000 0.432 266 G N -1.432 107.326 108.800 -0.069 0.000 2.586 266 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 266 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 266 G C 1.302 176.141 174.900 -0.102 0.000 1.128 266 G CA 0.918 45.977 45.100 -0.069 0.000 0.774 266 G HN 0.376 nan 8.290 nan 0.000 0.543 267 V N -0.569 119.270 119.914 -0.125 0.000 2.690 267 V HA 0.070 4.190 4.120 -0.000 0.000 0.240 267 V C 2.372 178.312 176.094 -0.256 0.000 1.078 267 V CA 0.632 62.782 62.300 -0.250 0.000 1.102 267 V CB -0.112 31.577 31.823 -0.224 0.000 0.800 267 V HN 0.149 nan 8.190 nan 0.000 0.479 268 E N 1.274 121.407 120.200 -0.112 0.000 2.153 268 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 268 E C 0.791 177.392 176.600 0.002 0.000 0.988 268 E CA 1.136 57.515 56.400 -0.035 0.000 0.811 268 E CB 0.037 29.769 29.700 0.052 0.000 0.746 268 E HN 0.772 nan 8.360 nan 0.000 0.466 269 I N -2.726 117.837 120.570 -0.013 0.000 2.846 269 I HA 0.443 4.613 4.170 -0.000 0.000 0.307 269 I C -2.695 173.404 176.117 -0.030 0.000 1.053 269 I CA -3.117 58.195 61.300 0.020 0.000 1.050 269 I CB 2.027 40.041 38.000 0.024 0.000 1.239 269 I HN -0.372 nan 8.210 nan 0.000 0.439 270 P HA 0.083 nan 4.420 nan 0.000 0.262 270 P C 0.534 177.815 177.300 -0.031 0.000 1.199 270 P CA 0.114 63.198 63.100 -0.027 0.000 0.763 270 P CB 1.102 32.797 31.700 -0.008 0.000 0.790 271 A N 5.453 128.248 122.820 -0.041 0.000 1.971 271 A HA -0.269 4.051 4.320 -0.000 0.000 0.222 271 A C 1.953 179.520 177.584 -0.028 0.000 1.182 271 A CA 1.885 53.899 52.037 -0.038 0.000 0.649 271 A CB -0.855 18.122 19.000 -0.037 0.000 0.818 271 A HN 0.638 nan 8.150 nan 0.000 0.458 272 E N 0.623 120.809 120.200 -0.023 0.000 2.153 272 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 272 E C 1.515 178.104 176.600 -0.020 0.000 0.988 272 E CA 1.570 57.959 56.400 -0.019 0.000 0.811 272 E CB -0.484 29.207 29.700 -0.016 0.000 0.746 272 E HN 0.708 nan 8.360 nan 0.000 0.466 273 K N 0.851 121.239 120.400 -0.020 0.000 2.366 273 K HA 0.052 4.372 4.320 -0.000 0.000 0.198 273 K C 2.195 178.778 176.600 -0.029 0.000 1.044 273 K CA 0.624 56.897 56.287 -0.022 0.000 0.973 273 K CB 0.074 32.563 32.500 -0.018 0.000 0.767 273 K HN -0.050 nan 8.250 nan 0.000 0.475 274 V N 1.097 120.993 119.914 -0.031 0.000 2.324 274 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 274 V C 2.203 178.279 176.094 -0.030 0.000 1.060 274 V CA 1.584 63.863 62.300 -0.035 0.000 1.042 274 V CB -0.416 31.385 31.823 -0.037 0.000 0.650 274 V HN 0.097 nan 8.190 nan 0.000 0.450 275 V N -0.190 119.710 119.914 -0.023 0.000 2.332 275 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 275 V C 2.362 178.446 176.094 -0.018 0.000 1.055 275 V CA 2.073 64.362 62.300 -0.017 0.000 1.038 275 V CB -0.367 31.448 31.823 -0.014 0.000 0.651 275 V HN 0.452 nan 8.190 nan 0.000 0.450 276 V N 0.184 120.085 119.914 -0.022 0.000 2.323 276 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 276 V C 2.703 178.779 176.094 -0.029 0.000 1.041 276 V CA 1.723 64.008 62.300 -0.024 0.000 1.025 276 V CB -1.317 30.491 31.823 -0.026 0.000 0.656 276 V HN 0.529 nan 8.190 nan 0.000 0.451 277 A N -0.393 122.406 122.820 -0.036 0.000 1.873 277 A HA -0.377 3.943 4.320 -0.000 0.000 0.218 277 A C 2.270 179.833 177.584 -0.036 0.000 1.193 277 A CA 2.574 54.586 52.037 -0.043 0.000 0.629 277 A CB -0.738 18.230 19.000 -0.053 0.000 0.826 277 A HN 0.609 nan 8.150 nan 0.000 0.447 278 Q N -0.310 119.472 119.800 -0.030 0.000 1.998 278 Q HA -0.300 4.040 4.340 -0.000 0.000 0.209 278 Q C 2.095 178.089 176.000 -0.010 0.000 1.002 278 Q CA 2.498 58.289 55.803 -0.021 0.000 0.858 278 Q CB -0.216 28.514 28.738 -0.013 0.000 0.932 278 Q HN 0.705 nan 8.270 nan 0.000 0.416 279 K N -0.045 120.351 120.400 -0.006 0.000 2.034 279 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 279 K C 2.125 178.720 176.600 -0.010 0.000 1.051 279 K CA 2.013 58.300 56.287 -0.001 0.000 0.931 279 K CB -0.376 32.120 32.500 -0.006 0.000 0.715 279 K HN 0.312 nan 8.250 nan 0.000 0.446 280 I N 1.204 121.762 120.570 -0.021 0.000 2.127 280 I HA -0.323 3.846 4.170 -0.000 0.000 0.241 280 I C 2.295 178.398 176.117 -0.024 0.000 1.075 280 I CA 1.362 62.646 61.300 -0.027 0.000 1.334 280 I CB -0.469 37.511 38.000 -0.034 0.000 1.040 280 I HN 0.112 nan 8.210 nan 0.000 0.405 281 L N 0.476 121.684 121.223 -0.026 0.000 1.955 281 L HA -0.249 4.090 4.340 -0.000 0.000 0.213 281 L C 2.591 179.454 176.870 -0.012 0.000 1.072 281 L CA 1.671 56.496 54.840 -0.025 0.000 0.755 281 L CB -0.860 41.178 42.059 -0.034 0.000 0.888 281 L HN 0.186 nan 8.230 nan 0.000 0.432 282 I N -0.160 120.409 120.570 -0.003 0.000 2.074 282 I HA -0.399 3.771 4.170 -0.000 0.000 0.238 282 I C 2.787 178.923 176.117 0.031 0.000 1.037 282 I CA 1.817 63.129 61.300 0.020 0.000 1.301 282 I CB -0.493 37.530 38.000 0.039 0.000 1.016 282 I HN 0.244 nan 8.210 nan 0.000 0.400 283 S N 0.083 115.794 115.700 0.018 0.000 2.370 283 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 283 S C 1.939 176.532 174.600 -0.011 0.000 1.033 283 S CA 1.368 59.568 58.200 -0.000 0.000 1.011 283 S CB -0.214 62.967 63.200 -0.032 0.000 0.852 283 S HN 0.343 nan 8.310 nan 0.000 0.457 284 K N 0.055 120.447 120.400 -0.014 0.000 2.147 284 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 284 K C 2.297 178.892 176.600 -0.009 0.000 1.049 284 K CA 1.166 57.443 56.287 -0.017 0.000 0.936 284 K CB -0.299 32.189 32.500 -0.020 0.000 0.722 284 K HN 0.388 nan 8.250 nan 0.000 0.446 285 C N 0.827 120.127 119.300 0.001 0.000 2.446 285 C HA -0.046 4.414 4.460 -0.000 0.000 0.277 285 C C 2.179 177.179 174.990 0.017 0.000 1.275 285 C CA 0.643 59.666 59.018 0.009 0.000 1.727 285 C CB -1.201 26.546 27.740 0.011 0.000 2.010 285 C HN 0.558 nan 8.230 nan 0.000 0.486 286 N N 0.815 119.536 118.700 0.035 0.000 2.137 286 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 286 N C 1.485 176.993 175.510 -0.002 0.000 1.017 286 N CA 1.454 54.538 53.050 0.057 0.000 0.859 286 N CB -0.149 38.416 38.487 0.130 0.000 1.002 286 N HN 0.338 nan 8.380 nan 0.000 0.428 287 V N 0.897 120.796 119.914 -0.025 0.000 2.453 287 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 287 V C 2.259 178.330 176.094 -0.038 0.000 1.048 287 V CA 1.807 64.076 62.300 -0.051 0.000 1.049 287 V CB -0.720 31.076 31.823 -0.045 0.000 0.672 287 V HN 0.359 nan 8.190 nan 0.000 0.457 288 A N -0.591 122.219 122.820 -0.016 0.000 1.970 288 A HA 0.317 4.637 4.320 -0.000 0.000 0.216 288 A C 2.084 179.673 177.584 0.009 0.000 1.170 288 A CA 1.440 53.476 52.037 -0.001 0.000 0.645 288 A CB -0.443 18.558 19.000 0.003 0.000 0.816 288 A HN 1.264 nan 8.150 nan 0.000 0.447 289 G N -1.241 107.563 108.800 0.007 0.000 2.144 289 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 289 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 289 G C 0.017 174.938 174.900 0.035 0.000 0.988 289 G CA 0.286 45.400 45.100 0.024 0.000 0.659 289 G HN 0.532 nan 8.290 nan 0.000 0.522 290 K N 1.830 122.247 120.400 0.028 0.000 2.234 290 K HA 0.445 4.765 4.320 -0.000 0.000 0.277 290 K C -2.186 174.431 176.600 0.028 0.000 1.038 290 K CA -1.907 54.398 56.287 0.030 0.000 0.888 290 K CB 1.847 34.362 32.500 0.024 0.000 1.091 290 K HN 0.071 nan 8.250 nan 0.000 0.467 291 P HA -0.077 nan 4.420 nan 0.000 0.267 291 P C -0.672 176.637 177.300 0.015 0.000 1.200 291 P CA -0.188 62.930 63.100 0.029 0.000 0.772 291 P CB 0.821 32.545 31.700 0.041 0.000 0.855 292 V N 4.425 124.341 119.914 0.004 0.000 2.604 292 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 292 V C -0.509 175.563 176.094 -0.036 0.000 1.043 292 V CA -1.044 61.246 62.300 -0.017 0.000 0.888 292 V CB 1.363 33.182 31.823 -0.006 0.000 0.995 292 V HN 0.292 nan 8.190 nan 0.000 0.429 293 I N 6.540 127.064 120.570 -0.077 0.000 2.406 293 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 293 I C -0.168 175.889 176.117 -0.099 0.000 0.999 293 I CA -0.354 60.885 61.300 -0.102 0.000 1.124 293 I CB 1.548 39.433 38.000 -0.193 0.000 1.289 293 I HN 0.613 nan 8.210 nan 0.000 0.441 294 C N 6.267 125.526 119.300 -0.068 0.000 2.350 294 C HA 0.920 5.379 4.460 -0.000 0.000 0.348 294 C C 0.334 175.287 174.990 -0.061 0.000 1.260 294 C CA 0.092 59.075 59.018 -0.058 0.000 1.966 294 C CB -0.154 27.568 27.740 -0.029 0.000 2.380 294 C HN 0.940 nan 8.230 nan 0.000 0.535 295 A N 3.881 126.662 122.820 -0.065 0.000 2.609 295 A HA 0.883 5.203 4.320 -0.000 0.000 0.291 295 A C -0.277 177.280 177.584 -0.046 0.000 1.096 295 A CA -0.053 51.949 52.037 -0.060 0.000 0.684 295 A CB 0.887 19.832 19.000 -0.092 0.000 1.282 295 A HN 1.527 nan 8.150 nan 0.000 0.412 296 T N 1.063 115.599 114.554 -0.030 0.000 0.575 296 T HA -0.075 4.275 4.350 -0.000 0.000 0.770 296 T C 0.140 174.832 174.700 -0.013 0.000 0.992 296 T CA 0.812 62.901 62.100 -0.019 0.000 4.059 296 T CB -1.223 67.628 68.868 -0.027 0.000 2.293 296 T HN 1.638 nan 8.240 nan 0.000 0.396 297 Q N 0.177 119.974 119.800 -0.006 0.000 2.439 297 Q HA -0.274 4.066 4.340 -0.000 0.000 0.247 297 Q C 1.521 177.520 176.000 -0.002 0.000 0.899 297 Q CA 1.518 57.320 55.803 -0.002 0.000 1.201 297 Q CB -0.926 27.812 28.738 0.002 0.000 1.608 297 Q HN 0.824 nan 8.270 nan 0.000 0.563 298 M N -0.697 118.900 119.600 -0.004 0.000 2.229 298 M HA -0.090 4.389 4.480 -0.000 0.000 0.264 298 M C 1.145 177.446 176.300 0.001 0.000 1.063 298 M CA 1.383 56.683 55.300 0.001 0.000 1.114 298 M CB 0.256 32.857 32.600 0.002 0.000 1.387 298 M HN 0.249 nan 8.290 nan 0.000 0.420 299 L N -0.947 120.273 121.223 -0.005 0.000 3.347 299 L HA 0.149 4.489 4.340 -0.000 0.000 0.306 299 L C 1.211 178.066 176.870 -0.025 0.000 1.301 299 L CA -0.333 54.499 54.840 -0.014 0.000 0.985 299 L CB 0.309 42.361 42.059 -0.011 0.000 1.400 299 L HN 0.054 nan 8.230 nan 0.000 0.601 300 E N 1.453 121.643 120.200 -0.016 0.000 2.086 300 E HA -0.302 4.048 4.350 -0.000 0.000 0.205 300 E C 2.136 178.716 176.600 -0.033 0.000 1.027 300 E CA 2.346 58.733 56.400 -0.022 0.000 0.830 300 E CB 0.108 29.816 29.700 0.012 0.000 0.751 300 E HN 0.490 nan 8.360 nan 0.000 0.456 301 S N -0.736 114.972 115.700 0.014 0.000 2.537 301 S HA -0.114 4.356 4.470 -0.000 0.000 0.240 301 S C 1.660 176.273 174.600 0.020 0.000 0.981 301 S CA 0.941 59.182 58.200 0.069 0.000 0.948 301 S CB -0.231 63.009 63.200 0.066 0.000 0.759 301 S HN 0.302 nan 8.310 nan 0.000 0.531 302 M N 1.424 120.997 119.600 -0.044 0.000 2.568 302 M HA 0.096 4.576 4.480 -0.000 0.000 0.226 302 M C 0.923 177.209 176.300 -0.023 0.000 1.148 302 M CA 0.320 55.599 55.300 -0.035 0.000 1.007 302 M CB -0.337 32.222 32.600 -0.069 0.000 1.651 302 M HN 0.353 nan 8.290 nan 0.000 0.488 303 T N -0.946 113.489 114.554 -0.198 0.000 3.067 303 T HA -0.005 4.344 4.350 -0.000 0.000 0.261 303 T C 0.873 175.326 174.700 -0.410 0.000 1.110 303 T CA 1.033 62.899 62.100 -0.390 0.000 1.113 303 T CB 0.066 68.525 68.868 -0.682 0.000 0.917 303 T HN 0.454 nan 8.240 nan 0.000 0.499 304 Y N 0.324 120.690 120.300 0.110 0.000 2.769 304 Y HA 0.359 4.909 4.550 -0.000 0.000 0.266 304 Y C 0.910 176.940 175.900 0.217 0.000 1.091 304 Y CA -0.969 57.202 58.100 0.119 0.000 1.272 304 Y CB 0.213 38.709 38.460 0.061 0.000 1.469 304 Y HN 0.021 nan 8.280 nan 0.000 0.475 305 N N 2.255 121.121 118.700 0.277 0.000 2.482 305 N HA 0.187 4.927 4.740 -0.000 0.000 0.279 305 N C -2.372 173.022 175.510 -0.194 0.000 1.182 305 N CA -1.636 51.472 53.050 0.096 0.000 0.969 305 N CB 0.773 39.271 38.487 0.018 0.000 1.201 305 N HN -0.094 nan 8.380 nan 0.000 0.523 306 P HA 0.139 nan 4.420 nan 0.000 0.255 306 P C -0.660 176.314 177.300 -0.544 0.000 1.248 306 P CA 0.476 63.005 63.100 -0.953 0.000 0.807 306 P CB 0.550 31.642 31.700 -1.014 0.000 1.150 307 R N 0.690 120.946 120.500 -0.407 0.000 2.533 307 R HA 0.418 4.758 4.340 -0.000 0.000 0.288 307 R C -2.706 173.400 176.300 -0.324 0.000 1.039 307 R CA -2.006 53.821 56.100 -0.455 0.000 0.909 307 R CB 2.173 32.304 30.300 -0.282 0.000 1.195 307 R HN -0.063 nan 8.270 nan 0.000 0.438 308 P HA 0.051 nan 4.420 nan 0.000 0.274 308 P C -0.337 176.899 177.300 -0.107 0.000 1.237 308 P CA -0.332 62.654 63.100 -0.192 0.000 0.793 308 P CB 0.792 32.386 31.700 -0.178 0.000 0.977 309 T N -0.881 113.640 114.554 -0.055 0.000 2.788 309 T HA 0.188 4.537 4.350 -0.000 0.000 0.287 309 T C 1.458 176.149 174.700 -0.014 0.000 1.007 309 T CA -0.684 61.399 62.100 -0.028 0.000 1.005 309 T CB 0.503 69.363 68.868 -0.012 0.000 1.012 309 T HN 0.228 nan 8.240 nan 0.000 0.530 310 R N 0.839 121.335 120.500 -0.006 0.000 2.189 310 R HA 0.027 4.367 4.340 -0.000 0.000 0.223 310 R C 2.482 178.786 176.300 0.008 0.000 1.092 310 R CA 1.180 57.283 56.100 0.004 0.000 0.989 310 R CB -1.567 28.734 30.300 0.002 0.000 0.876 310 R HN 0.824 nan 8.270 nan 0.000 0.457 311 A N 1.534 124.357 122.820 0.004 0.000 1.872 311 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 311 A C 2.047 179.638 177.584 0.012 0.000 1.187 311 A CA 1.076 53.117 52.037 0.007 0.000 0.614 311 A CB -0.286 18.716 19.000 0.004 0.000 0.826 311 A HN 0.288 nan 8.150 nan 0.000 0.442 312 E N -0.311 119.893 120.200 0.007 0.000 2.077 312 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 312 E C 2.015 178.628 176.600 0.021 0.000 0.989 312 E CA 1.267 57.672 56.400 0.008 0.000 0.800 312 E CB -0.274 29.422 29.700 -0.007 0.000 0.746 312 E HN 0.373 nan 8.360 nan 0.000 0.452 313 V N 0.939 120.869 119.914 0.026 0.000 2.233 313 V HA -0.331 3.788 4.120 -0.000 0.000 0.247 313 V C 2.450 178.578 176.094 0.057 0.000 1.050 313 V CA 2.032 64.362 62.300 0.051 0.000 1.010 313 V CB -0.876 30.982 31.823 0.059 0.000 0.637 313 V HN 0.340 nan 8.190 nan 0.000 0.444 314 S N -0.096 115.633 115.700 0.049 0.000 2.390 314 S HA -0.389 4.081 4.470 -0.000 0.000 0.234 314 S C 1.911 176.553 174.600 0.069 0.000 1.063 314 S CA 2.586 60.821 58.200 0.057 0.000 1.108 314 S CB -0.684 62.535 63.200 0.032 0.000 0.975 314 S HN 0.727 nan 8.310 nan 0.000 0.442 315 D N 0.215 120.644 120.400 0.048 0.000 2.087 315 D HA -0.103 4.537 4.640 -0.000 0.000 0.192 315 D C 2.057 178.389 176.300 0.054 0.000 0.993 315 D CA 1.871 55.898 54.000 0.044 0.000 0.828 315 D CB -0.722 40.093 40.800 0.025 0.000 0.968 315 D HN 0.324 nan 8.370 nan 0.000 0.448 316 V N 1.144 121.085 119.914 0.045 0.000 2.231 316 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 316 V C 2.640 178.758 176.094 0.039 0.000 1.058 316 V CA 2.372 64.693 62.300 0.034 0.000 1.022 316 V CB -1.237 30.605 31.823 0.032 0.000 0.640 316 V HN 0.364 nan 8.190 nan 0.000 0.445 317 A N 0.161 123.025 122.820 0.073 0.000 1.851 317 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 317 A C 2.107 179.845 177.584 0.257 0.000 1.195 317 A CA 2.121 54.221 52.037 0.104 0.000 0.622 317 A CB -0.873 18.253 19.000 0.211 0.000 0.831 317 A HN 0.579 nan 8.150 nan 0.000 0.444 318 N N 0.261 119.155 118.700 0.324 0.000 2.192 318 N HA -0.164 4.575 4.740 -0.000 0.000 0.188 318 N C 1.839 177.495 175.510 0.243 0.000 1.013 318 N CA 1.445 54.705 53.050 0.350 0.000 0.863 318 N CB -0.441 38.141 38.487 0.157 0.000 0.990 318 N HN 0.506 nan 8.380 nan 0.000 0.430 319 A N 0.529 123.427 122.820 0.130 0.000 1.902 319 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 319 A C 2.517 180.131 177.584 0.051 0.000 1.181 319 A CA 1.214 53.295 52.037 0.073 0.000 0.623 319 A CB -0.692 18.327 19.000 0.032 0.000 0.818 319 A HN 0.112 nan 8.150 nan 0.000 0.443 320 V N -1.104 118.800 119.914 -0.017 0.000 2.407 320 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 320 V C 2.300 178.318 176.094 -0.127 0.000 1.055 320 V CA 1.938 64.159 62.300 -0.132 0.000 1.049 320 V CB -1.035 30.631 31.823 -0.261 0.000 0.662 320 V HN 0.545 nan 8.190 nan 0.000 0.455 321 F N 1.036 121.010 119.950 0.040 0.000 2.134 321 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 321 F C 2.185 178.082 175.800 0.162 0.000 1.097 321 F CA 1.883 59.940 58.000 0.094 0.000 1.264 321 F CB -0.999 38.048 39.000 0.078 0.000 1.001 321 F HN 0.230 nan 8.300 nan 0.000 0.479 322 N N -0.884 117.992 118.700 0.292 0.000 2.364 322 N HA -0.003 4.736 4.740 -0.000 0.000 0.183 322 N C 1.405 177.077 175.510 0.269 0.000 1.022 322 N CA 0.800 53.982 53.050 0.220 0.000 0.883 322 N CB -0.187 38.379 38.487 0.131 0.000 0.965 322 N HN 0.403 nan 8.380 nan 0.000 0.438 323 G N -0.418 108.529 108.800 0.244 0.000 2.159 323 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.170 323 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.170 323 G C 0.080 175.021 174.900 0.069 0.000 1.007 323 G CA -0.171 45.075 45.100 0.244 0.000 0.672 323 G HN 0.480 nan 8.290 nan 0.000 0.507 324 A N 0.142 122.982 122.820 0.034 0.000 2.546 324 A HA 0.485 4.805 4.320 -0.000 0.000 0.243 324 A C 1.121 178.687 177.584 -0.030 0.000 1.063 324 A CA 1.350 53.387 52.037 0.001 0.000 0.757 324 A CB 0.182 19.178 19.000 -0.007 0.000 0.991 324 A HN 0.272 nan 8.150 nan 0.000 0.503 325 D N 0.388 120.777 120.400 -0.020 0.000 2.137 325 D HA 0.055 4.695 4.640 -0.000 0.000 0.202 325 D C -0.028 176.261 176.300 -0.019 0.000 0.970 325 D CA 1.268 55.256 54.000 -0.021 0.000 0.837 325 D CB 0.084 40.885 40.800 0.000 0.000 0.981 325 D HN 0.508 nan 8.370 nan 0.000 0.475 326 C N 0.397 119.687 119.300 -0.017 0.000 2.498 326 C HA 0.631 5.091 4.460 -0.000 0.000 0.316 326 C C -0.433 174.543 174.990 -0.023 0.000 1.209 326 C CA -1.102 57.909 59.018 -0.012 0.000 1.518 326 C CB 1.266 29.006 27.740 0.000 0.000 2.147 326 C HN 0.102 nan 8.230 nan 0.000 0.483 327 V N 2.363 122.269 119.914 -0.015 0.000 2.513 327 V HA 0.714 4.833 4.120 -0.000 0.000 0.299 327 V C -0.420 175.671 176.094 -0.004 0.000 1.035 327 V CA -0.574 61.717 62.300 -0.015 0.000 0.889 327 V CB 1.576 33.392 31.823 -0.010 0.000 0.988 327 V HN 0.956 nan 8.190 nan 0.000 0.440 328 M N 5.293 124.885 119.600 -0.012 0.000 2.321 328 M HA 0.620 5.100 4.480 -0.000 0.000 0.315 328 M C -1.963 174.343 176.300 0.009 0.000 1.052 328 M CA -0.705 54.596 55.300 0.002 0.000 0.936 328 M CB 2.038 34.624 32.600 -0.023 0.000 1.639 328 M HN 0.742 nan 8.290 nan 0.000 0.433 329 L N 3.656 124.896 121.223 0.028 0.000 2.275 329 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 329 L C 0.382 177.273 176.870 0.034 0.000 1.046 329 L CA -0.290 54.566 54.840 0.026 0.000 0.805 329 L CB 1.697 43.774 42.059 0.031 0.000 1.193 329 L HN 0.851 nan 8.230 nan 0.000 0.426 330 S N 1.679 117.393 115.700 0.023 0.000 2.790 330 S HA 0.112 4.582 4.470 -0.000 0.000 0.162 330 S C 1.667 176.278 174.600 0.018 0.000 0.792 330 S CA 0.355 58.574 58.200 0.032 0.000 1.089 330 S CB -0.352 62.864 63.200 0.027 0.000 0.666 330 S HN 0.850 nan 8.310 nan 0.000 0.521 331 G N 1.006 109.806 108.800 -0.001 0.000 2.498 331 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.219 331 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.219 331 G C 0.993 175.862 174.900 -0.053 0.000 1.119 331 G CA 0.734 45.817 45.100 -0.029 0.000 0.766 331 G HN 0.485 nan 8.290 nan 0.000 0.552 332 E N 0.123 120.298 120.200 -0.042 0.000 2.160 332 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 332 E C 2.732 179.319 176.600 -0.022 0.000 0.991 332 E CA 1.772 58.145 56.400 -0.046 0.000 0.810 332 E CB -0.116 29.571 29.700 -0.022 0.000 0.742 332 E HN 0.608 nan 8.360 nan 0.000 0.466 333 T N -3.318 111.234 114.554 -0.002 0.000 2.999 333 T HA 0.363 4.712 4.350 -0.000 0.000 0.247 333 T C 2.020 176.724 174.700 0.007 0.000 1.012 333 T CA 0.240 62.347 62.100 0.011 0.000 1.048 333 T CB -0.024 68.862 68.868 0.032 0.000 1.020 333 T HN 0.106 nan 8.240 nan 0.000 0.478 334 A N 3.372 126.197 122.820 0.008 0.000 1.883 334 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 334 A C 2.158 179.735 177.584 -0.012 0.000 1.186 334 A CA 1.850 53.894 52.037 0.011 0.000 0.624 334 A CB -0.456 18.551 19.000 0.011 0.000 0.822 334 A HN 0.774 nan 8.150 nan 0.000 0.444 335 K N -1.476 118.900 120.400 -0.039 0.000 2.520 335 K HA 0.328 4.648 4.320 -0.000 0.000 0.206 335 K C 0.650 177.203 176.600 -0.078 0.000 1.122 335 K CA 0.204 56.459 56.287 -0.053 0.000 1.045 335 K CB -0.004 32.460 32.500 -0.059 0.000 0.932 335 K HN 0.249 nan 8.250 nan 0.000 0.571 336 G N 1.515 110.265 108.800 -0.083 0.000 2.594 336 G HA2 0.037 3.997 3.960 -0.000 0.000 0.243 336 G HA3 0.037 3.997 3.960 -0.000 0.000 0.243 336 G C 0.049 174.878 174.900 -0.118 0.000 1.229 336 G CA -0.504 44.532 45.100 -0.107 0.000 0.843 336 G HN 0.156 nan 8.290 nan 0.000 0.578 337 K N -0.340 119.955 120.400 -0.175 0.000 2.243 337 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 337 K C -0.345 175.931 176.600 -0.540 0.000 1.051 337 K CA 0.813 56.874 56.287 -0.377 0.000 0.970 337 K CB 0.166 32.350 32.500 -0.527 0.000 0.755 337 K HN 0.556 nan 8.250 nan 0.000 0.465 338 Y N 0.572 120.859 120.300 -0.021 0.000 2.837 338 Y HA 0.195 4.745 4.550 -0.000 0.000 0.356 338 Y C -1.988 173.909 175.900 -0.005 0.000 1.035 338 Y CA -2.348 55.748 58.100 -0.007 0.000 1.165 338 Y CB 1.071 39.526 38.460 -0.008 0.000 1.147 338 Y HN 0.026 nan 8.280 nan 0.000 0.628 339 P HA 0.006 nan 4.420 nan 0.000 0.230 339 P C 0.704 178.051 177.300 0.079 0.000 1.168 339 P CA 1.038 64.176 63.100 0.063 0.000 0.793 339 P CB 0.780 32.497 31.700 0.028 0.000 0.851 340 N N 0.314 119.071 118.700 0.095 0.000 2.305 340 N HA -0.053 4.687 4.740 -0.000 0.000 0.179 340 N C 1.624 177.203 175.510 0.115 0.000 1.019 340 N CA 0.939 54.044 53.050 0.090 0.000 0.869 340 N CB -0.283 38.252 38.487 0.079 0.000 1.000 340 N HN 0.112 nan 8.380 nan 0.000 0.431 341 E N 0.682 120.975 120.200 0.155 0.000 2.106 341 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 341 E C 1.875 178.583 176.600 0.181 0.000 0.984 341 E CA 0.289 56.793 56.400 0.173 0.000 0.806 341 E CB -0.212 29.574 29.700 0.144 0.000 0.750 341 E HN 0.005 nan 8.360 nan 0.000 0.458 342 V N -0.166 119.827 119.914 0.131 0.000 2.515 342 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 342 V C 1.823 177.982 176.094 0.109 0.000 1.058 342 V CA 1.196 63.554 62.300 0.095 0.000 1.064 342 V CB 0.066 31.924 31.823 0.059 0.000 0.675 342 V HN 0.133 nan 8.190 nan 0.000 0.461 343 V N -0.405 119.568 119.914 0.098 0.000 2.407 343 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 343 V C 2.395 178.537 176.094 0.079 0.000 1.041 343 V CA 2.048 64.395 62.300 0.078 0.000 1.040 343 V CB -0.650 31.211 31.823 0.063 0.000 0.671 343 V HN 0.556 nan 8.190 nan 0.000 0.455 344 Q N -0.931 118.922 119.800 0.088 0.000 2.061 344 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 344 Q C 2.218 178.233 176.000 0.026 0.000 0.984 344 Q CA 2.357 58.188 55.803 0.048 0.000 0.846 344 Q CB -0.337 28.426 28.738 0.040 0.000 0.902 344 Q HN 0.680 nan 8.270 nan 0.000 0.421 345 Y N 0.266 120.564 120.300 -0.003 0.000 2.207 345 Y HA -0.255 4.295 4.550 -0.000 0.000 0.287 345 Y C 2.379 178.273 175.900 -0.011 0.000 1.156 345 Y CA 1.616 59.709 58.100 -0.011 0.000 1.182 345 Y CB -0.054 38.396 38.460 -0.017 0.000 0.979 345 Y HN 0.181 nan 8.280 nan 0.000 0.521 346 M N -0.760 118.925 119.600 0.141 0.000 2.156 346 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 346 M C 2.322 178.637 176.300 0.024 0.000 1.067 346 M CA 1.811 57.155 55.300 0.073 0.000 1.131 346 M CB -0.134 32.500 32.600 0.058 0.000 1.368 346 M HN 0.191 nan 8.290 nan 0.000 0.416 347 A N 0.468 123.297 122.820 0.015 0.000 1.940 347 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 347 A C 2.219 179.778 177.584 -0.040 0.000 1.176 347 A CA 1.883 53.913 52.037 -0.011 0.000 0.631 347 A CB -0.749 18.249 19.000 -0.003 0.000 0.814 347 A HN 0.605 nan 8.150 nan 0.000 0.446 348 R N -0.649 119.817 120.500 -0.058 0.000 2.073 348 R HA 0.027 4.367 4.340 -0.000 0.000 0.229 348 R C 1.966 178.223 176.300 -0.072 0.000 1.120 348 R CA 1.359 57.403 56.100 -0.094 0.000 0.967 348 R CB -0.317 29.873 30.300 -0.184 0.000 0.862 348 R HN 0.583 nan 8.270 nan 0.000 0.436 349 I N -0.106 120.444 120.570 -0.034 0.000 2.286 349 I HA -0.348 3.822 4.170 -0.000 0.000 0.248 349 I C 2.366 178.452 176.117 -0.052 0.000 1.115 349 I CA 0.802 62.094 61.300 -0.013 0.000 1.392 349 I CB -0.231 37.792 38.000 0.038 0.000 1.065 349 I HN 0.311 nan 8.210 nan 0.000 0.418 350 C N 0.481 119.743 119.300 -0.063 0.000 2.432 350 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 350 C C 2.765 177.670 174.990 -0.142 0.000 1.249 350 C CA 0.620 59.574 59.018 -0.106 0.000 1.725 350 C CB -0.872 26.818 27.740 -0.083 0.000 2.028 350 C HN 0.450 nan 8.230 nan 0.000 0.477 351 L N 0.528 121.680 121.223 -0.118 0.000 1.990 351 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 351 L C 2.737 179.531 176.870 -0.127 0.000 1.072 351 L CA 1.938 56.697 54.840 -0.135 0.000 0.755 351 L CB -0.591 41.405 42.059 -0.104 0.000 0.889 351 L HN 0.320 nan 8.230 nan 0.000 0.432 352 E N 0.008 120.153 120.200 -0.093 0.000 2.058 352 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 352 E C 2.029 178.588 176.600 -0.069 0.000 0.997 352 E CA 1.690 58.054 56.400 -0.061 0.000 0.801 352 E CB -0.201 29.479 29.700 -0.033 0.000 0.746 352 E HN 0.433 nan 8.360 nan 0.000 0.450 353 A N 0.593 123.327 122.820 -0.143 0.000 1.902 353 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 353 A C 2.251 179.566 177.584 -0.448 0.000 1.181 353 A CA 1.871 53.687 52.037 -0.367 0.000 0.623 353 A CB -0.727 17.929 19.000 -0.574 0.000 0.818 353 A HN 0.416 nan 8.150 nan 0.000 0.443 354 Q N -0.228 119.378 119.800 -0.324 0.000 2.119 354 Q HA -0.127 4.212 4.340 -0.000 0.000 0.201 354 Q C 2.117 178.025 176.000 -0.153 0.000 0.972 354 Q CA 1.771 57.414 55.803 -0.268 0.000 0.847 354 Q CB -0.113 28.464 28.738 -0.269 0.000 0.903 354 Q HN 0.603 nan 8.270 nan 0.000 0.433 355 S N 0.234 115.867 115.700 -0.111 0.000 2.387 355 S HA 0.016 4.486 4.470 -0.000 0.000 0.226 355 S C 1.516 176.144 174.600 0.047 0.000 1.026 355 S CA 0.834 59.011 58.200 -0.038 0.000 0.972 355 S CB 0.028 63.206 63.200 -0.037 0.000 0.814 355 S HN 0.483 nan 8.310 nan 0.000 0.477 356 A N 0.600 123.465 122.820 0.075 0.000 2.359 356 A HA 0.470 4.790 4.320 -0.000 0.000 0.240 356 A C 0.157 177.953 177.584 0.352 0.000 1.306 356 A CA -0.163 51.984 52.037 0.182 0.000 0.898 356 A CB -0.311 18.799 19.000 0.184 0.000 0.956 356 A HN 0.334 nan 8.150 nan 0.000 0.497 357 L N -0.784 120.598 121.223 0.265 0.000 2.330 357 L HA 0.573 4.913 4.340 -0.000 0.000 0.271 357 L C -0.591 176.414 176.870 0.225 0.000 1.013 357 L CA -0.672 54.361 54.840 0.321 0.000 0.816 357 L CB 1.705 43.826 42.059 0.104 0.000 1.287 357 L HN 0.144 nan 8.230 nan 0.000 0.435 358 N N 1.537 120.308 118.700 0.119 0.000 2.609 358 N HA 0.197 4.937 4.740 -0.000 0.000 0.234 358 N C 0.226 175.802 175.510 0.109 0.000 1.001 358 N CA -0.114 52.924 53.050 -0.020 0.000 0.926 358 N CB 0.805 39.060 38.487 -0.388 0.000 1.130 358 N HN 0.647 nan 8.380 nan 0.000 0.510 359 E N 1.221 121.521 120.200 0.167 0.000 2.204 359 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 359 E C 0.832 177.619 176.600 0.312 0.000 0.989 359 E CA 0.841 57.389 56.400 0.247 0.000 0.824 359 E CB -0.207 29.651 29.700 0.263 0.000 0.756 359 E HN 0.604 nan 8.360 nan 0.000 0.477 360 Y N 1.044 121.308 120.300 -0.061 0.000 2.193 360 Y HA -0.253 4.297 4.550 -0.000 0.000 0.285 360 Y C 1.866 177.742 175.900 -0.040 0.000 1.166 360 Y CA 0.956 58.840 58.100 -0.360 0.000 1.181 360 Y CB -0.497 37.660 38.460 -0.504 0.000 0.976 360 Y HN -0.107 nan 8.280 nan 0.000 0.520 361 V N -0.482 119.384 119.914 -0.081 0.000 2.307 361 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 361 V C 2.260 178.348 176.094 -0.010 0.000 1.045 361 V CA 2.046 64.254 62.300 -0.154 0.000 1.024 361 V CB -1.151 30.602 31.823 -0.117 0.000 0.651 361 V HN 0.333 nan 8.190 nan 0.000 0.449 362 F N -0.285 119.677 119.950 0.019 0.000 2.154 362 F HA -0.238 4.289 4.527 -0.000 0.000 0.301 362 F C 2.167 178.037 175.800 0.116 0.000 1.087 362 F CA 2.198 60.235 58.000 0.062 0.000 1.274 362 F CB -0.375 38.688 39.000 0.105 0.000 1.009 362 F HN 0.201 nan 8.300 nan 0.000 0.485 363 F N 0.894 120.998 119.950 0.256 0.000 2.075 363 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 363 F C 2.370 178.261 175.800 0.153 0.000 1.113 363 F CA 1.870 60.032 58.000 0.269 0.000 1.218 363 F CB -1.019 38.228 39.000 0.413 0.000 0.984 363 F HN -0.124 nan 8.300 nan 0.000 0.472 364 N N 0.076 118.669 118.700 -0.178 0.000 2.120 364 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 364 N C 2.016 177.387 175.510 -0.232 0.000 1.024 364 N CA 1.625 54.487 53.050 -0.313 0.000 0.852 364 N CB -0.294 38.025 38.487 -0.280 0.000 1.003 364 N HN 0.290 nan 8.380 nan 0.000 0.424 365 S N 1.313 116.897 115.700 -0.193 0.000 2.359 365 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 365 S C 2.141 176.632 174.600 -0.182 0.000 1.035 365 S CA 0.800 58.881 58.200 -0.198 0.000 1.018 365 S CB -0.183 62.861 63.200 -0.261 0.000 0.876 365 S HN 0.271 nan 8.310 nan 0.000 0.448 366 I N 1.415 121.880 120.570 -0.175 0.000 2.179 366 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 366 I C 2.601 178.612 176.117 -0.178 0.000 1.088 366 I CA 1.211 62.402 61.300 -0.182 0.000 1.357 366 I CB -0.273 37.614 38.000 -0.189 0.000 1.051 366 I HN 0.236 nan 8.210 nan 0.000 0.409 367 K N 1.263 121.565 120.400 -0.162 0.000 2.063 367 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 367 K C 2.142 178.705 176.600 -0.061 0.000 1.048 367 K CA 1.746 58.002 56.287 -0.050 0.000 0.928 367 K CB 0.001 32.391 32.500 -0.183 0.000 0.713 367 K HN 0.027 nan 8.250 nan 0.000 0.442 368 K N 0.678 121.014 120.400 -0.106 0.000 2.103 368 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 368 K C 1.529 178.094 176.600 -0.058 0.000 1.048 368 K CA 1.130 57.367 56.287 -0.084 0.000 0.930 368 K CB -0.012 32.428 32.500 -0.100 0.000 0.716 368 K HN 0.191 nan 8.250 nan 0.000 0.444 369 L N 1.218 122.402 121.223 -0.065 0.000 2.672 369 L HA 0.081 4.421 4.340 -0.000 0.000 0.236 369 L C -0.128 176.734 176.870 -0.012 0.000 1.186 369 L CA -0.270 54.543 54.840 -0.044 0.000 0.977 369 L CB -0.046 41.974 42.059 -0.065 0.000 1.203 369 L HN 0.104 nan 8.230 nan 0.000 0.448 370 Q N -0.171 119.633 119.800 0.007 0.000 2.256 370 Q HA 0.197 4.537 4.340 -0.000 0.000 0.257 370 Q C -0.316 175.726 176.000 0.070 0.000 0.936 370 Q CA -0.297 55.538 55.803 0.054 0.000 0.903 370 Q CB 1.517 30.311 28.738 0.092 0.000 1.263 370 Q HN 0.158 nan 8.270 nan 0.000 0.440 371 H N 4.276 123.351 119.070 0.009 0.000 3.017 371 H HA 0.065 4.621 4.556 -0.000 0.000 0.276 371 H C -0.380 174.953 175.328 0.009 0.000 1.062 371 H CA -0.201 55.849 56.048 0.004 0.000 1.486 371 H CB 0.414 30.176 29.762 0.001 0.000 1.507 371 H HN 0.366 nan 8.280 nan 0.000 0.508 372 I N 8.448 128.780 120.570 -0.396 0.000 2.416 372 I HA 0.128 4.298 4.170 -0.000 0.000 0.288 372 I C -1.989 173.806 176.117 -0.536 0.000 1.051 372 I CA -2.367 58.742 61.300 -0.318 0.000 1.375 372 I CB 0.464 38.346 38.000 -0.197 0.000 1.407 372 I HN 0.507 nan 8.210 nan 0.000 0.516 373 P HA 0.395 nan 4.420 nan 0.000 0.286 373 P C -0.198 177.087 177.300 -0.024 0.000 1.269 373 P CA -0.631 62.412 63.100 -0.094 0.000 0.787 373 P CB 0.846 32.521 31.700 -0.041 0.000 0.920 374 M N 1.026 120.620 119.600 -0.010 0.000 2.207 374 M HA 0.121 4.601 4.480 -0.000 0.000 0.311 374 M C 1.175 177.486 176.300 0.019 0.000 1.127 374 M CA 0.103 55.418 55.300 0.026 0.000 1.181 374 M CB 0.223 32.839 32.600 0.026 0.000 1.409 374 M HN 0.451 nan 8.290 nan 0.000 0.461 375 S N 0.901 116.612 115.700 0.019 0.000 2.600 375 S HA 0.319 4.789 4.470 -0.000 0.000 0.265 375 S C 0.999 175.592 174.600 -0.012 0.000 1.325 375 S CA -0.336 57.858 58.200 -0.011 0.000 1.002 375 S CB 0.996 64.174 63.200 -0.037 0.000 0.921 375 S HN 0.731 nan 8.310 nan 0.000 0.554 376 A N 1.860 124.667 122.820 -0.021 0.000 1.869 376 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 376 A C 1.929 179.538 177.584 0.042 0.000 1.203 376 A CA 2.000 54.050 52.037 0.022 0.000 0.638 376 A CB -1.329 17.711 19.000 0.066 0.000 0.831 376 A HN 1.010 nan 8.150 nan 0.000 0.450 377 D N -0.841 119.576 120.400 0.029 0.000 2.234 377 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 377 D C 1.710 178.027 176.300 0.028 0.000 0.962 377 D CA 1.252 55.301 54.000 0.081 0.000 0.855 377 D CB -0.567 40.315 40.800 0.138 0.000 0.951 377 D HN 0.718 nan 8.370 nan 0.000 0.500 378 E N 0.940 121.144 120.200 0.007 0.000 2.072 378 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 378 E C 2.162 178.721 176.600 -0.068 0.000 0.982 378 E CA 0.929 57.332 56.400 0.006 0.000 0.803 378 E CB -0.053 29.685 29.700 0.063 0.000 0.755 378 E HN 0.246 nan 8.360 nan 0.000 0.453 379 A N 0.579 123.375 122.820 -0.041 0.000 1.883 379 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 379 A C 2.408 179.945 177.584 -0.078 0.000 1.186 379 A CA 1.648 53.649 52.037 -0.059 0.000 0.624 379 A CB -0.888 18.098 19.000 -0.024 0.000 0.822 379 A HN 0.229 nan 8.150 nan 0.000 0.444 380 V N -0.543 119.342 119.914 -0.047 0.000 2.282 380 V HA -0.388 3.732 4.120 -0.000 0.000 0.249 380 V C 2.702 178.749 176.094 -0.077 0.000 1.057 380 V CA 2.268 64.541 62.300 -0.046 0.000 1.032 380 V CB -1.228 30.586 31.823 -0.015 0.000 0.645 380 V HN 0.745 nan 8.190 nan 0.000 0.447 381 C N -0.806 118.433 119.300 -0.102 0.000 2.453 381 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 381 C C 3.210 178.053 174.990 -0.246 0.000 1.262 381 C CA 1.188 60.125 59.018 -0.134 0.000 1.718 381 C CB -1.025 26.657 27.740 -0.096 0.000 2.031 381 C HN 0.682 nan 8.230 nan 0.000 0.480 382 S N 1.357 116.773 115.700 -0.474 0.000 2.414 382 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 382 S C 2.034 176.613 174.600 -0.034 0.000 1.041 382 S CA 2.615 60.512 58.200 -0.504 0.000 1.114 382 S CB -0.609 62.309 63.200 -0.470 0.000 1.064 382 S HN 0.636 nan 8.310 nan 0.000 0.420 383 S N 1.752 117.433 115.700 -0.031 0.000 2.374 383 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 383 S C 2.214 176.818 174.600 0.007 0.000 1.037 383 S CA 1.263 59.482 58.200 0.031 0.000 1.024 383 S CB -0.904 62.295 63.200 -0.002 0.000 0.861 383 S HN 0.779 nan 8.310 nan 0.000 0.456 384 A N 0.696 123.490 122.820 -0.044 0.000 2.070 384 A HA 0.006 4.326 4.320 -0.000 0.000 0.220 384 A C 2.212 179.730 177.584 -0.110 0.000 1.159 384 A CA 1.172 53.166 52.037 -0.072 0.000 0.656 384 A CB -0.520 18.434 19.000 -0.077 0.000 0.800 384 A HN 0.378 nan 8.150 nan 0.000 0.453 385 V N 0.518 120.364 119.914 -0.114 0.000 2.535 385 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 385 V C 2.335 178.198 176.094 -0.385 0.000 1.045 385 V CA 1.612 63.741 62.300 -0.286 0.000 1.058 385 V CB -0.902 30.764 31.823 -0.262 0.000 0.689 385 V HN 0.776 nan 8.190 nan 0.000 0.461 386 N N 0.652 119.344 118.700 -0.014 0.000 2.149 386 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 386 N C 1.853 177.386 175.510 0.040 0.000 1.019 386 N CA 1.801 54.974 53.050 0.206 0.000 0.857 386 N CB 0.082 38.804 38.487 0.392 0.000 0.997 386 N HN 0.477 nan 8.380 nan 0.000 0.426 387 S N 0.257 115.932 115.700 -0.042 0.000 2.368 387 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 387 S C 2.152 176.660 174.600 -0.152 0.000 1.030 387 S CA 0.979 59.126 58.200 -0.089 0.000 0.999 387 S CB -0.337 62.805 63.200 -0.097 0.000 0.844 387 S HN 0.186 nan 8.310 nan 0.000 0.459 388 V N 0.617 120.392 119.914 -0.233 0.000 2.332 388 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 388 V C 2.024 177.930 176.094 -0.313 0.000 1.055 388 V CA 1.660 63.772 62.300 -0.313 0.000 1.038 388 V CB -0.888 30.662 31.823 -0.455 0.000 0.651 388 V HN 0.436 nan 8.190 nan 0.000 0.450 389 Y N 0.761 120.929 120.300 -0.220 0.000 2.242 389 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 389 Y C 2.552 178.328 175.900 -0.207 0.000 1.137 389 Y CA 1.353 59.309 58.100 -0.240 0.000 1.181 389 Y CB -0.402 37.870 38.460 -0.314 0.000 0.989 389 Y HN 0.364 nan 8.280 nan 0.000 0.527 390 E N -1.689 118.503 120.200 -0.014 0.000 2.216 390 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 390 E C 1.813 178.359 176.600 -0.090 0.000 0.988 390 E CA 1.366 57.736 56.400 -0.050 0.000 0.834 390 E CB -0.078 29.600 29.700 -0.038 0.000 0.772 390 E HN 0.179 nan 8.360 nan 0.000 0.479 391 T N -0.544 113.928 114.554 -0.137 0.000 3.069 391 T HA 0.056 4.406 4.350 -0.000 0.000 0.252 391 T C 0.257 174.898 174.700 -0.098 0.000 1.053 391 T CA -0.022 61.947 62.100 -0.218 0.000 0.964 391 T CB -0.060 68.561 68.868 -0.412 0.000 1.005 391 T HN 0.010 nan 8.240 nan 0.000 0.532 392 K N 0.993 121.361 120.400 -0.052 0.000 3.035 392 K HA -0.161 4.159 4.320 -0.000 0.000 0.262 392 K C 0.104 176.719 176.600 0.024 0.000 1.024 392 K CA 0.086 56.371 56.287 -0.003 0.000 0.748 392 K CB -1.662 30.860 32.500 0.036 0.000 1.247 392 K HN 0.545 nan 8.250 nan 0.000 0.482 393 A N 1.014 123.821 122.820 -0.021 0.000 2.520 393 A HA 0.005 4.325 4.320 -0.000 0.000 0.245 393 A C 0.945 178.512 177.584 -0.029 0.000 1.072 393 A CA 0.337 52.386 52.037 0.020 0.000 0.761 393 A CB 0.279 19.257 19.000 -0.037 0.000 1.004 393 A HN 0.385 nan 8.150 nan 0.000 0.499 394 K N 0.740 121.142 120.400 0.002 0.000 2.404 394 K HA 0.356 4.676 4.320 -0.000 0.000 0.194 394 K C 0.311 176.856 176.600 -0.092 0.000 1.023 394 K CA 0.887 57.155 56.287 -0.031 0.000 1.094 394 K CB 0.188 32.697 32.500 0.016 0.000 0.841 394 K HN 0.820 nan 8.250 nan 0.000 0.523 395 A N 0.663 123.436 122.820 -0.078 0.000 2.601 395 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 395 A C -1.796 175.741 177.584 -0.077 0.000 1.075 395 A CA -0.732 51.244 52.037 -0.102 0.000 0.671 395 A CB 1.393 20.398 19.000 0.010 0.000 1.277 395 A HN 0.079 nan 8.150 nan 0.000 0.417 396 M N 1.013 120.564 119.600 -0.081 0.000 2.446 396 M HA 0.618 5.098 4.480 -0.000 0.000 0.294 396 M C -1.924 174.364 176.300 -0.020 0.000 1.158 396 M CA -0.688 54.576 55.300 -0.060 0.000 0.899 396 M CB 2.282 34.824 32.600 -0.097 0.000 1.687 396 M HN 0.509 nan 8.290 nan 0.000 0.455 397 V N 3.890 123.801 119.914 -0.005 0.000 2.444 397 V HA 0.601 4.720 4.120 -0.000 0.000 0.294 397 V C -1.117 174.982 176.094 0.009 0.000 1.022 397 V CA -0.700 61.606 62.300 0.009 0.000 0.850 397 V CB 1.871 33.707 31.823 0.022 0.000 0.992 397 V HN 0.631 nan 8.190 nan 0.000 0.426 398 V N 7.201 127.117 119.914 0.004 0.000 2.604 398 V HA 0.604 4.724 4.120 -0.000 0.000 0.305 398 V C -0.726 175.373 176.094 0.007 0.000 1.043 398 V CA -0.550 61.758 62.300 0.014 0.000 0.888 398 V CB 2.018 33.848 31.823 0.012 0.000 0.995 398 V HN 0.735 nan 8.190 nan 0.000 0.429 399 L N 6.010 127.246 121.223 0.023 0.000 2.272 399 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 399 L C 0.001 176.881 176.870 0.018 0.000 1.045 399 L CA 0.045 54.884 54.840 -0.002 0.000 0.842 399 L CB 1.242 43.287 42.059 -0.024 0.000 1.224 399 L HN 0.641 nan 8.230 nan 0.000 0.430 400 S N 1.630 117.339 115.700 0.015 0.000 2.647 400 S HA 0.389 4.858 4.470 -0.000 0.000 0.300 400 S C 0.420 175.038 174.600 0.029 0.000 1.129 400 S CA -0.645 57.573 58.200 0.031 0.000 1.029 400 S CB 1.215 64.439 63.200 0.041 0.000 1.007 400 S HN 0.559 nan 8.310 nan 0.000 0.484 401 N N 2.052 120.771 118.700 0.032 0.000 2.197 401 N HA -0.056 4.683 4.740 -0.000 0.000 0.184 401 N C 2.033 177.570 175.510 0.045 0.000 1.030 401 N CA 1.975 55.047 53.050 0.038 0.000 0.851 401 N CB -0.751 37.755 38.487 0.032 0.000 1.003 401 N HN 0.804 nan 8.380 nan 0.000 0.430 402 T N -2.985 111.597 114.554 0.045 0.000 2.821 402 T HA 0.116 4.466 4.350 -0.000 0.000 0.267 402 T C 1.583 176.309 174.700 0.043 0.000 1.046 402 T CA 1.635 63.761 62.100 0.044 0.000 1.139 402 T CB -0.279 68.617 68.868 0.047 0.000 0.871 402 T HN 0.349 nan 8.240 nan 0.000 0.454 403 G N 0.817 109.644 108.800 0.045 0.000 2.284 403 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.201 403 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.201 403 G C 1.135 176.064 174.900 0.049 0.000 0.998 403 G CA 0.266 45.392 45.100 0.044 0.000 0.651 403 G HN 0.430 nan 8.290 nan 0.000 0.489 404 R N 1.123 121.654 120.500 0.052 0.000 2.097 404 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 404 R C 2.784 179.123 176.300 0.066 0.000 1.135 404 R CA 2.152 58.287 56.100 0.057 0.000 0.934 404 R CB -0.649 29.685 30.300 0.057 0.000 0.846 404 R HN 0.479 nan 8.270 nan 0.000 0.431 405 S N 0.940 116.682 115.700 0.069 0.000 2.383 405 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 405 S C 2.137 176.775 174.600 0.063 0.000 1.030 405 S CA 1.237 59.480 58.200 0.071 0.000 1.002 405 S CB -0.306 62.937 63.200 0.072 0.000 0.829 405 S HN 0.483 nan 8.310 nan 0.000 0.467 406 A N 2.313 125.165 122.820 0.053 0.000 1.858 406 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 406 A C 2.252 179.872 177.584 0.059 0.000 1.190 406 A CA 1.477 53.541 52.037 0.046 0.000 0.617 406 A CB -0.565 18.456 19.000 0.035 0.000 0.827 406 A HN 0.417 nan 8.150 nan 0.000 0.443 407 R N -1.294 119.245 120.500 0.064 0.000 2.083 407 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 407 R C 2.088 178.451 176.300 0.106 0.000 1.137 407 R CA 1.451 57.596 56.100 0.074 0.000 0.951 407 R CB -0.648 29.691 30.300 0.066 0.000 0.851 407 R HN 0.452 nan 8.270 nan 0.000 0.434 408 L N 0.855 122.148 121.223 0.116 0.000 2.189 408 L HA -0.169 4.171 4.340 -0.000 0.000 0.214 408 L C 1.942 178.953 176.870 0.234 0.000 1.097 408 L CA 1.516 56.458 54.840 0.171 0.000 0.764 408 L CB -0.169 41.971 42.059 0.135 0.000 0.900 408 L HN -0.035 nan 8.230 nan 0.000 0.436 409 V N -0.657 119.350 119.914 0.155 0.000 2.302 409 V HA -0.161 3.959 4.120 -0.000 0.000 0.243 409 V C 2.675 178.884 176.094 0.191 0.000 1.036 409 V CA 1.362 63.750 62.300 0.146 0.000 1.020 409 V CB -1.101 30.757 31.823 0.059 0.000 0.657 409 V HN 0.538 nan 8.190 nan 0.000 0.453 410 A N -0.176 122.722 122.820 0.129 0.000 2.084 410 A HA -0.305 4.015 4.320 -0.000 0.000 0.221 410 A C 2.268 179.937 177.584 0.140 0.000 1.161 410 A CA 2.217 54.318 52.037 0.108 0.000 0.653 410 A CB -0.610 18.432 19.000 0.069 0.000 0.802 410 A HN 0.560 nan 8.150 nan 0.000 0.457 411 K N -1.438 119.072 120.400 0.184 0.000 2.103 411 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 411 K C 0.824 177.462 176.600 0.063 0.000 1.048 411 K CA 1.705 58.059 56.287 0.112 0.000 0.930 411 K CB -0.266 32.304 32.500 0.116 0.000 0.716 411 K HN 0.623 nan 8.250 nan 0.000 0.444 412 Y N 0.841 121.271 120.300 0.217 0.000 2.493 412 Y HA 0.236 4.786 4.550 -0.000 0.000 0.275 412 Y C -0.339 175.809 175.900 0.414 0.000 1.183 412 Y CA -0.562 57.771 58.100 0.389 0.000 1.258 412 Y CB 0.513 39.264 38.460 0.485 0.000 1.108 412 Y HN -0.080 nan 8.280 nan 0.000 0.521 413 R N 0.400 121.090 120.500 0.316 0.000 2.974 413 R HA -0.158 4.182 4.340 -0.000 0.000 0.258 413 R C -2.999 173.422 176.300 0.202 0.000 0.892 413 R CA 0.152 56.382 56.100 0.216 0.000 0.664 413 R CB -1.685 28.749 30.300 0.223 0.000 1.478 413 R HN 0.282 nan 8.270 nan 0.000 0.498 414 P HA 0.026 nan 4.420 nan 0.000 0.274 414 P C 0.347 177.585 177.300 -0.103 0.000 1.246 414 P CA -0.302 62.637 63.100 -0.269 0.000 0.795 414 P CB 0.445 31.951 31.700 -0.324 0.000 1.006 415 N N -0.294 118.276 118.700 -0.218 0.000 2.313 415 N HA 0.029 4.769 4.740 -0.000 0.000 0.207 415 N C 0.055 175.594 175.510 0.049 0.000 1.141 415 N CA -0.344 52.737 53.050 0.051 0.000 0.830 415 N CB -1.136 37.470 38.487 0.199 0.000 1.008 415 N HN 0.442 nan 8.380 nan 0.000 0.481 416 C N -1.953 117.284 119.300 -0.105 0.000 2.971 416 C HA 0.776 5.236 4.460 -0.000 0.000 0.310 416 C C -2.955 171.683 174.990 -0.585 0.000 1.285 416 C CA -2.133 56.702 59.018 -0.304 0.000 1.593 416 C CB 1.580 29.154 27.740 -0.276 0.000 2.076 416 C HN 0.010 nan 8.230 nan 0.000 0.472 417 P HA 0.368 nan 4.420 nan 0.000 0.271 417 P C -0.794 176.269 177.300 -0.395 0.000 1.216 417 P CA 0.233 62.761 63.100 -0.952 0.000 0.776 417 P CB 0.234 31.142 31.700 -1.319 0.000 0.881 418 I N 2.691 123.137 120.570 -0.207 0.000 2.306 418 I HA 0.156 4.326 4.170 -0.000 0.000 0.288 418 I C -0.165 175.935 176.117 -0.029 0.000 1.036 418 I CA -0.843 60.402 61.300 -0.091 0.000 1.221 418 I CB 1.007 38.978 38.000 -0.049 0.000 1.385 418 I HN -0.026 nan 8.210 nan 0.000 0.472 419 V N 6.008 125.925 119.914 0.005 0.000 2.432 419 V HA 0.088 4.208 4.120 -0.000 0.000 0.271 419 V C 0.106 176.187 176.094 -0.022 0.000 1.046 419 V CA -0.397 61.916 62.300 0.023 0.000 0.945 419 V CB 1.248 33.139 31.823 0.113 0.000 0.992 419 V HN 0.843 nan 8.190 nan 0.000 0.471 420 C N 6.979 126.246 119.300 -0.054 0.000 2.281 420 C HA 0.658 5.118 4.460 -0.000 0.000 0.323 420 C C -0.011 174.945 174.990 -0.056 0.000 1.270 420 C CA -0.400 58.595 59.018 -0.038 0.000 1.559 420 C CB 0.173 27.903 27.740 -0.017 0.000 2.239 420 C HN 0.697 nan 8.230 nan 0.000 0.488 421 V N 6.669 126.555 119.914 -0.046 0.000 2.348 421 V HA 0.507 4.627 4.120 -0.000 0.000 0.270 421 V C 0.601 176.676 176.094 -0.031 0.000 1.037 421 V CA 0.294 62.563 62.300 -0.051 0.000 0.872 421 V CB 1.304 33.075 31.823 -0.088 0.000 1.002 421 V HN 0.968 nan 8.190 nan 0.000 0.464 422 T N 2.348 116.911 114.554 0.016 0.000 2.900 422 T HA 0.349 4.699 4.350 -0.000 0.000 0.295 422 T C 1.073 175.822 174.700 0.081 0.000 1.044 422 T CA 0.230 62.358 62.100 0.046 0.000 0.995 422 T CB 1.833 70.742 68.868 0.069 0.000 1.072 422 T HN 0.825 nan 8.240 nan 0.000 0.473 423 T N 1.781 116.375 114.554 0.067 0.000 3.043 423 T HA 0.225 4.575 4.350 -0.000 0.000 0.263 423 T C 0.758 175.556 174.700 0.162 0.000 1.094 423 T CA 0.316 62.437 62.100 0.036 0.000 1.127 423 T CB -0.059 68.834 68.868 0.041 0.000 0.905 423 T HN 0.505 nan 8.240 nan 0.000 0.490 424 R N 0.698 121.323 120.500 0.208 0.000 2.229 424 R HA 0.482 4.822 4.340 -0.000 0.000 0.328 424 R C 0.622 177.075 176.300 0.254 0.000 1.009 424 R CA -0.582 55.657 56.100 0.232 0.000 0.864 424 R CB 1.275 31.642 30.300 0.111 0.000 1.085 424 R HN 0.039 nan 8.270 nan 0.000 0.453 425 L N 2.988 124.314 121.223 0.172 0.000 2.141 425 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 425 L C 2.278 179.101 176.870 -0.077 0.000 1.094 425 L CA 1.829 56.584 54.840 -0.141 0.000 0.763 425 L CB -0.363 41.356 42.059 -0.568 0.000 0.908 425 L HN 0.682 nan 8.230 nan 0.000 0.437 426 Q N -1.166 118.613 119.800 -0.034 0.000 2.084 426 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 426 Q C 1.827 177.825 176.000 -0.003 0.000 0.978 426 Q CA 2.295 58.081 55.803 -0.027 0.000 0.844 426 Q CB -0.077 28.650 28.738 -0.018 0.000 0.898 426 Q HN 0.548 nan 8.270 nan 0.000 0.426 427 T N 0.142 114.711 114.554 0.025 0.000 2.849 427 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 427 T C 1.931 176.648 174.700 0.029 0.000 1.066 427 T CA 1.263 63.383 62.100 0.034 0.000 1.130 427 T CB -0.433 68.466 68.868 0.051 0.000 0.864 427 T HN 0.430 nan 8.240 nan 0.000 0.481 428 C N 1.416 120.733 119.300 0.028 0.000 2.446 428 C HA 0.007 4.467 4.460 -0.000 0.000 0.277 428 C C 2.837 177.829 174.990 0.004 0.000 1.275 428 C CA 0.204 59.232 59.018 0.017 0.000 1.727 428 C CB -0.973 26.775 27.740 0.013 0.000 2.010 428 C HN 0.560 nan 8.230 nan 0.000 0.486 429 R N 0.598 121.093 120.500 -0.009 0.000 2.062 429 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 429 R C 2.271 178.574 176.300 0.006 0.000 1.128 429 R CA 1.020 57.115 56.100 -0.008 0.000 0.960 429 R CB -0.418 29.866 30.300 -0.027 0.000 0.855 429 R HN 0.634 nan 8.270 nan 0.000 0.432 430 Q N 0.511 120.315 119.800 0.006 0.000 2.439 430 Q HA -0.053 4.287 4.340 -0.000 0.000 0.211 430 Q C 1.717 177.736 176.000 0.032 0.000 0.978 430 Q CA 0.777 56.590 55.803 0.017 0.000 0.897 430 Q CB 0.145 28.891 28.738 0.014 0.000 0.956 430 Q HN 0.398 nan 8.270 nan 0.000 0.483 431 L N 0.051 121.292 121.223 0.030 0.000 2.592 431 L HA 0.018 4.358 4.340 -0.000 0.000 0.227 431 L C 0.824 177.718 176.870 0.041 0.000 1.127 431 L CA -0.112 54.749 54.840 0.036 0.000 0.884 431 L CB 0.079 42.156 42.059 0.029 0.000 1.065 431 L HN 0.089 nan 8.230 nan 0.000 0.457 432 N N 0.593 119.318 118.700 0.042 0.000 2.575 432 N HA -0.046 4.694 4.740 -0.000 0.000 0.192 432 N C 1.353 176.901 175.510 0.062 0.000 1.200 432 N CA 0.642 53.722 53.050 0.050 0.000 0.897 432 N CB 0.075 38.590 38.487 0.046 0.000 0.990 432 N HN 0.526 nan 8.380 nan 0.000 0.449 433 I N -5.119 115.490 120.570 0.065 0.000 4.154 433 I HA 0.292 4.462 4.170 -0.000 0.000 0.334 433 I C -0.483 175.667 176.117 0.055 0.000 1.371 433 I CA -0.179 61.165 61.300 0.074 0.000 1.110 433 I CB 0.458 38.524 38.000 0.111 0.000 1.085 433 I HN -0.280 nan 8.210 nan 0.000 0.398 434 T N 2.946 117.529 114.554 0.049 0.000 2.795 434 T HA 0.228 4.578 4.350 -0.000 0.000 0.282 434 T C -0.166 174.556 174.700 0.036 0.000 0.980 434 T CA -0.357 61.768 62.100 0.041 0.000 1.012 434 T CB 1.569 70.464 68.868 0.045 0.000 0.936 434 T HN 0.261 nan 8.240 nan 0.000 0.457 435 Q N 1.972 121.786 119.800 0.024 0.000 2.361 435 Q HA 0.185 4.525 4.340 -0.000 0.000 0.276 435 Q C 0.973 176.994 176.000 0.036 0.000 1.022 435 Q CA 1.035 56.847 55.803 0.015 0.000 0.898 435 Q CB 0.197 28.921 28.738 -0.024 0.000 1.246 435 Q HN 1.137 nan 8.270 nan 0.000 0.410 436 G N 2.421 111.259 108.800 0.063 0.000 2.249 436 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.273 436 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.273 436 G C -0.430 174.510 174.900 0.067 0.000 1.036 436 G CA 0.331 45.503 45.100 0.120 0.000 0.824 436 G HN 0.550 nan 8.290 nan 0.000 0.504 437 V N -0.764 119.186 119.914 0.061 0.000 2.656 437 V HA 0.689 4.809 4.120 -0.000 0.000 0.307 437 V C -0.031 176.097 176.094 0.057 0.000 1.051 437 V CA -0.881 61.442 62.300 0.038 0.000 0.893 437 V CB 2.136 33.977 31.823 0.031 0.000 0.999 437 V HN 0.371 nan 8.190 nan 0.000 0.426 438 E N 1.464 121.693 120.200 0.049 0.000 2.222 438 E HA 0.635 4.985 4.350 -0.000 0.000 0.267 438 E C -1.138 175.401 176.600 -0.102 0.000 0.884 438 E CA -0.442 55.982 56.400 0.039 0.000 0.764 438 E CB 2.173 31.999 29.700 0.209 0.000 1.169 438 E HN 0.717 nan 8.360 nan 0.000 0.413 439 S N 1.335 116.954 115.700 -0.134 0.000 2.475 439 S HA 0.509 4.979 4.470 -0.000 0.000 0.298 439 S C -0.625 173.822 174.600 -0.254 0.000 1.119 439 S CA -0.811 57.305 58.200 -0.141 0.000 1.085 439 S CB 1.436 64.612 63.200 -0.040 0.000 1.028 439 S HN 0.231 nan 8.310 nan 0.000 0.489 440 V N 3.627 123.410 119.914 -0.219 0.000 2.444 440 V HA 0.374 4.494 4.120 -0.000 0.000 0.294 440 V C -0.771 175.348 176.094 0.041 0.000 1.022 440 V CA -0.767 61.425 62.300 -0.181 0.000 0.850 440 V CB 1.046 32.697 31.823 -0.288 0.000 0.992 440 V HN 0.869 nan 8.190 nan 0.000 0.426 441 F N 6.336 126.261 119.950 -0.041 0.000 2.471 441 F HA 0.463 4.990 4.527 -0.000 0.000 0.365 441 F C -0.457 175.384 175.800 0.067 0.000 1.095 441 F CA -1.035 56.971 58.000 0.010 0.000 1.174 441 F CB 0.449 39.440 39.000 -0.015 0.000 1.105 441 F HN 0.463 nan 8.300 nan 0.000 0.535 442 F N 7.045 126.634 119.950 -0.602 0.000 2.334 442 F HA 0.246 4.773 4.527 -0.000 0.000 0.367 442 F C 0.154 175.389 175.800 -0.941 0.000 1.115 442 F CA -0.843 56.811 58.000 -0.577 0.000 1.116 442 F CB -0.022 38.798 39.000 -0.300 0.000 1.230 442 F HN 0.382 nan 8.300 nan 0.000 0.484 443 D N 5.052 124.651 120.400 -1.334 0.000 2.349 443 D HA 0.103 4.743 4.640 -0.000 0.000 0.266 443 D C 0.887 176.733 176.300 -0.756 0.000 1.293 443 D CA 0.462 53.856 54.000 -1.010 0.000 0.926 443 D CB 1.501 42.001 40.800 -0.501 0.000 1.090 443 D HN 0.745 nan 8.370 nan 0.000 0.502 444 A N 3.886 126.440 122.820 -0.444 0.000 1.970 444 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 444 A C 1.494 178.960 177.584 -0.197 0.000 1.170 444 A CA 0.780 52.662 52.037 -0.258 0.000 0.645 444 A CB 0.173 19.077 19.000 -0.160 0.000 0.816 444 A HN 0.429 nan 8.150 nan 0.000 0.447 445 D N -0.806 119.506 120.400 -0.147 0.000 2.340 445 D HA 0.042 4.682 4.640 -0.000 0.000 0.220 445 D C 1.268 177.516 176.300 -0.086 0.000 1.039 445 D CA 1.045 54.997 54.000 -0.080 0.000 0.866 445 D CB 0.199 40.981 40.800 -0.031 0.000 0.913 445 D HN 0.808 nan 8.370 nan 0.000 0.523 446 K N -0.720 119.591 120.400 -0.148 0.000 2.585 446 K HA 0.230 4.550 4.320 -0.000 0.000 0.210 446 K C 0.541 177.027 176.600 -0.189 0.000 1.294 446 K CA -0.053 56.153 56.287 -0.136 0.000 1.025 446 K CB 0.265 32.701 32.500 -0.107 0.000 1.076 446 K HN -0.023 nan 8.250 nan 0.000 0.613 447 L N 0.984 122.042 121.223 -0.274 0.000 3.086 447 L HA 0.399 4.739 4.340 -0.000 0.000 0.274 447 L C 0.319 177.093 176.870 -0.161 0.000 1.184 447 L CA 0.046 54.702 54.840 -0.305 0.000 1.002 447 L CB 1.396 43.087 42.059 -0.613 0.000 1.383 447 L HN 0.481 nan 8.230 nan 0.000 0.582 448 G N -0.710 108.037 108.800 -0.088 0.000 2.730 448 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 448 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 448 G C 0.228 175.203 174.900 0.125 0.000 1.343 448 G CA -0.261 44.862 45.100 0.039 0.000 0.826 448 G HN 0.170 nan 8.290 nan 0.000 0.582 449 H N 0.629 119.731 119.070 0.052 0.000 2.319 449 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 449 H C 1.603 176.982 175.328 0.086 0.000 1.092 449 H CA 2.308 58.396 56.048 0.067 0.000 1.302 449 H CB 0.085 29.865 29.762 0.031 0.000 1.373 449 H HN 0.846 nan 8.280 nan 0.000 0.497 450 D N 0.925 121.443 120.400 0.196 0.000 2.927 450 D HA -0.128 4.512 4.640 -0.000 0.000 0.236 450 D C 0.986 177.311 176.300 0.042 0.000 1.163 450 D CA 0.689 54.759 54.000 0.117 0.000 0.801 450 D CB -0.647 40.217 40.800 0.106 0.000 0.975 450 D HN 0.640 nan 8.370 nan 0.000 0.413 451 E N 0.236 120.470 120.200 0.057 0.000 2.511 451 E HA 0.024 4.374 4.350 -0.000 0.000 0.196 451 E C 1.701 178.286 176.600 -0.024 0.000 1.066 451 E CA 0.820 57.230 56.400 0.017 0.000 0.871 451 E CB -0.129 29.589 29.700 0.031 0.000 0.863 451 E HN 0.486 nan 8.360 nan 0.000 0.520 452 G N 1.526 110.308 108.800 -0.029 0.000 2.939 452 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.210 452 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.210 452 G C 0.744 175.559 174.900 -0.141 0.000 1.160 452 G CA -0.050 45.014 45.100 -0.061 0.000 0.770 452 G HN 0.104 nan 8.290 nan 0.000 0.543 453 K N -0.416 119.876 120.400 -0.180 0.000 3.572 453 K HA -0.281 4.039 4.320 -0.000 0.000 0.306 453 K C 1.313 177.738 176.600 -0.291 0.000 1.286 453 K CA 1.744 57.844 56.287 -0.312 0.000 1.010 453 K CB -1.323 30.846 32.500 -0.552 0.000 1.268 453 K HN 0.588 nan 8.250 nan 0.000 0.438 454 E N 0.377 120.445 120.200 -0.220 0.000 2.058 454 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 454 E C 1.771 178.215 176.600 -0.259 0.000 0.997 454 E CA 1.812 58.064 56.400 -0.248 0.000 0.801 454 E CB -0.279 29.244 29.700 -0.296 0.000 0.746 454 E HN 0.603 nan 8.360 nan 0.000 0.450 455 H N -0.072 118.920 119.070 -0.130 0.000 2.428 455 H HA 0.095 4.651 4.556 -0.000 0.000 0.296 455 H C 2.095 177.321 175.328 -0.169 0.000 1.062 455 H CA 0.935 56.937 56.048 -0.077 0.000 1.350 455 H CB 0.205 29.991 29.762 0.040 0.000 1.403 455 H HN -0.013 nan 8.280 nan 0.000 0.533 456 R N -0.030 120.279 120.500 -0.318 0.000 2.062 456 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 456 R C 2.275 178.438 176.300 -0.229 0.000 1.136 456 R CA 1.303 57.095 56.100 -0.512 0.000 0.948 456 R CB -0.507 29.346 30.300 -0.745 0.000 0.845 456 R HN 0.125 nan 8.270 nan 0.000 0.430 457 V N 1.380 121.172 119.914 -0.204 0.000 2.282 457 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 457 V C 2.411 178.472 176.094 -0.056 0.000 1.057 457 V CA 2.160 64.391 62.300 -0.116 0.000 1.032 457 V CB -0.735 31.015 31.823 -0.122 0.000 0.645 457 V HN 0.461 nan 8.190 nan 0.000 0.447 458 A N -0.692 122.094 122.820 -0.056 0.000 2.066 458 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 458 A C 2.326 179.928 177.584 0.028 0.000 1.157 458 A CA 1.621 53.649 52.037 -0.015 0.000 0.670 458 A CB -0.481 18.502 19.000 -0.028 0.000 0.804 458 A HN 0.571 nan 8.150 nan 0.000 0.453 459 A N -0.362 122.481 122.820 0.038 0.000 1.897 459 A HA 0.220 4.540 4.320 -0.000 0.000 0.215 459 A C 2.358 180.002 177.584 0.099 0.000 1.181 459 A CA 1.591 53.682 52.037 0.090 0.000 0.620 459 A CB -1.238 17.845 19.000 0.138 0.000 0.821 459 A HN 0.639 nan 8.150 nan 0.000 0.443 460 G N -0.421 108.413 108.800 0.057 0.000 2.418 460 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 460 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 460 G C 1.454 176.437 174.900 0.138 0.000 1.158 460 G CA 1.287 46.436 45.100 0.082 0.000 0.771 460 G HN 0.314 nan 8.290 nan 0.000 0.545 461 V N 0.660 120.625 119.914 0.085 0.000 2.515 461 V HA -0.105 4.015 4.120 -0.000 0.000 0.250 461 V C 2.619 178.757 176.094 0.073 0.000 1.058 461 V CA 2.086 64.431 62.300 0.074 0.000 1.064 461 V CB -0.086 31.759 31.823 0.036 0.000 0.675 461 V HN 0.424 nan 8.190 nan 0.000 0.461 462 E N 0.323 120.573 120.200 0.083 0.000 2.072 462 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 462 E C 1.895 178.535 176.600 0.068 0.000 0.985 462 E CA 1.360 57.797 56.400 0.063 0.000 0.801 462 E CB -0.459 29.283 29.700 0.071 0.000 0.750 462 E HN 0.514 nan 8.360 nan 0.000 0.452 463 F N 0.733 120.679 119.950 -0.008 0.000 2.095 463 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 463 F C 2.064 177.819 175.800 -0.075 0.000 1.104 463 F CA 1.917 59.903 58.000 -0.024 0.000 1.232 463 F CB -0.675 38.334 39.000 0.015 0.000 0.987 463 F HN 0.119 nan 8.300 nan 0.000 0.475 464 A N 0.322 123.201 122.820 0.099 0.000 1.883 464 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 464 A C 2.322 179.801 177.584 -0.174 0.000 1.186 464 A CA 1.839 53.884 52.037 0.013 0.000 0.624 464 A CB -0.745 18.358 19.000 0.170 0.000 0.822 464 A HN 0.390 nan 8.150 nan 0.000 0.444 465 K N 0.129 120.467 120.400 -0.103 0.000 2.097 465 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 465 K C 2.473 178.959 176.600 -0.190 0.000 1.049 465 K CA 1.645 57.864 56.287 -0.114 0.000 0.933 465 K CB -0.230 32.234 32.500 -0.060 0.000 0.717 465 K HN 0.716 nan 8.250 nan 0.000 0.442 466 S N 0.715 116.264 115.700 -0.251 0.000 2.371 466 S HA -0.017 4.452 4.470 -0.000 0.000 0.224 466 S C 1.774 176.131 174.600 -0.406 0.000 1.029 466 S CA 0.667 58.699 58.200 -0.280 0.000 0.978 466 S CB 0.001 63.050 63.200 -0.251 0.000 0.833 466 S HN 0.036 nan 8.310 nan 0.000 0.466 467 K N 1.438 121.432 120.400 -0.676 0.000 2.525 467 K HA 0.148 4.468 4.320 -0.000 0.000 0.192 467 K C 1.055 177.233 176.600 -0.704 0.000 1.029 467 K CA 0.578 56.371 56.287 -0.824 0.000 1.029 467 K CB -0.698 31.002 32.500 -1.333 0.000 0.814 467 K HN 0.670 nan 8.250 nan 0.000 0.503 468 G N 1.627 110.146 108.800 -0.470 0.000 2.298 468 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 468 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 468 G C 0.209 175.062 174.900 -0.078 0.000 1.075 468 G CA 0.247 45.214 45.100 -0.221 0.000 0.960 468 G HN 0.216 nan 8.290 nan 0.000 0.502 469 Y N -1.036 119.221 120.300 -0.071 0.000 2.353 469 Y HA 0.353 4.903 4.550 -0.000 0.000 0.294 469 Y C 1.810 177.682 175.900 -0.046 0.000 1.135 469 Y CA 0.203 58.268 58.100 -0.059 0.000 1.176 469 Y CB -0.282 38.126 38.460 -0.086 0.000 1.124 469 Y HN 0.714 nan 8.280 nan 0.000 0.537 470 V N -0.875 119.103 119.914 0.107 0.000 2.715 470 V HA 0.564 4.684 4.120 -0.000 0.000 0.310 470 V C -0.432 175.660 176.094 -0.002 0.000 1.054 470 V CA -1.173 61.151 62.300 0.041 0.000 0.928 470 V CB 1.925 33.767 31.823 0.033 0.000 1.007 470 V HN 0.151 nan 8.190 nan 0.000 0.437 471 Q N 1.010 120.801 119.800 -0.015 0.000 2.738 471 Q HA 0.477 4.817 4.340 -0.000 0.000 0.197 471 Q C -0.460 175.514 176.000 -0.043 0.000 1.012 471 Q CA -0.837 54.949 55.803 -0.030 0.000 0.968 471 Q CB 0.972 29.695 28.738 -0.026 0.000 1.590 471 Q HN 0.828 nan 8.270 nan 0.000 0.490 472 T N 0.670 115.197 114.554 -0.046 0.000 2.727 472 T HA 0.406 4.756 4.350 -0.000 0.000 0.295 472 T C 0.508 175.163 174.700 -0.076 0.000 0.915 472 T CA 0.533 62.600 62.100 -0.055 0.000 1.066 472 T CB 0.179 69.021 68.868 -0.044 0.000 0.891 472 T HN 0.871 nan 8.240 nan 0.000 0.516 473 G N 3.194 111.929 108.800 -0.109 0.000 2.154 473 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.186 473 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.186 473 G C -0.339 174.410 174.900 -0.253 0.000 1.000 473 G CA -0.701 44.299 45.100 -0.167 0.000 0.664 473 G HN 0.609 nan 8.290 nan 0.000 0.513 474 D N -0.560 119.719 120.400 -0.202 0.000 2.332 474 D HA 0.603 5.243 4.640 -0.000 0.000 0.252 474 D C -0.024 176.129 176.300 -0.246 0.000 1.050 474 D CA -0.157 53.723 54.000 -0.201 0.000 0.970 474 D CB 0.607 41.368 40.800 -0.064 0.000 1.141 474 D HN 0.092 nan 8.370 nan 0.000 0.485 475 Y N -0.063 120.225 120.300 -0.019 0.000 2.308 475 Y HA 0.347 4.896 4.550 -0.000 0.000 0.329 475 Y C 0.353 176.233 175.900 -0.033 0.000 1.111 475 Y CA -0.619 57.465 58.100 -0.027 0.000 1.179 475 Y CB 1.343 39.782 38.460 -0.035 0.000 1.201 475 Y HN 0.187 nan 8.280 nan 0.000 0.483 476 C N 4.249 123.638 119.300 0.148 0.000 2.535 476 C HA 0.822 5.282 4.460 -0.000 0.000 0.319 476 C C -1.098 173.919 174.990 0.046 0.000 1.171 476 C CA -0.644 58.413 59.018 0.065 0.000 1.394 476 C CB -0.210 27.556 27.740 0.045 0.000 1.990 476 C HN 0.623 nan 8.230 nan 0.000 0.466 477 V N 6.297 126.212 119.914 0.001 0.000 2.427 477 V HA 0.608 4.728 4.120 -0.000 0.000 0.286 477 V C -0.179 175.906 176.094 -0.015 0.000 1.034 477 V CA -0.400 61.888 62.300 -0.021 0.000 0.893 477 V CB 1.444 33.228 31.823 -0.065 0.000 0.982 477 V HN 0.707 nan 8.190 nan 0.000 0.452 478 V N 6.337 126.248 119.914 -0.005 0.000 2.444 478 V HA 0.553 4.673 4.120 -0.000 0.000 0.294 478 V C -0.350 175.743 176.094 -0.002 0.000 1.022 478 V CA -0.338 61.977 62.300 0.024 0.000 0.850 478 V CB 1.671 33.535 31.823 0.068 0.000 0.992 478 V HN 0.720 nan 8.190 nan 0.000 0.426 479 I N 5.610 126.184 120.570 0.006 0.000 2.474 479 I HA 0.808 4.978 4.170 -0.000 0.000 0.294 479 I C -0.258 175.872 176.117 0.020 0.000 1.005 479 I CA -0.324 60.941 61.300 -0.058 0.000 1.113 479 I CB 1.880 39.855 38.000 -0.041 0.000 1.289 479 I HN 1.007 nan 8.210 nan 0.000 0.436 489 A N 1.656 124.571 122.820 0.159 0.000 2.302 489 A HA 0.482 4.802 4.320 -0.000 0.000 0.295 489 A C -0.096 177.523 177.584 0.058 0.000 1.235 489 A CA -0.006 52.059 52.037 0.047 0.000 0.876 489 A CB -1.027 18.005 19.000 0.053 0.000 1.133 489 A HN 0.966 nan 8.150 nan 0.000 0.533 490 N N 1.348 120.006 118.700 -0.070 0.000 2.232 490 N HA 0.151 4.891 4.740 -0.000 0.000 0.240 490 N C -0.310 175.141 175.510 -0.099 0.000 1.307 490 N CA -0.356 52.670 53.050 -0.040 0.000 0.859 490 N CB 0.454 38.913 38.487 -0.048 0.000 1.260 490 N HN 0.633 nan 8.380 nan 0.000 0.501 491 Q N 1.115 120.807 119.800 -0.181 0.000 2.305 491 Q HA 0.312 4.652 4.340 -0.000 0.000 0.271 491 Q C -1.838 173.978 176.000 -0.307 0.000 1.046 491 Q CA -0.520 55.135 55.803 -0.247 0.000 0.798 491 Q CB 2.478 31.023 28.738 -0.321 0.000 1.286 491 Q HN 0.132 nan 8.270 nan 0.000 0.435 492 T N 3.201 117.635 114.554 -0.199 0.000 2.886 492 T HA 0.745 5.095 4.350 -0.000 0.000 0.292 492 T C -1.383 173.251 174.700 -0.111 0.000 1.012 492 T CA -0.458 61.549 62.100 -0.155 0.000 0.982 492 T CB 1.029 69.836 68.868 -0.102 0.000 1.018 492 T HN 0.697 nan 8.240 nan 0.000 0.451 493 R N 3.332 123.784 120.500 -0.080 0.000 2.673 493 R HA 0.644 4.984 4.340 -0.000 0.000 0.281 493 R C -0.980 175.309 176.300 -0.018 0.000 0.991 493 R CA -0.787 55.290 56.100 -0.038 0.000 0.896 493 R CB 2.128 32.423 30.300 -0.009 0.000 1.201 493 R HN 0.551 nan 8.270 nan 0.000 0.457 494 I N 4.357 124.921 120.570 -0.010 0.000 2.362 494 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 494 I C -0.800 175.360 176.117 0.072 0.000 0.994 494 I CA -0.943 60.366 61.300 0.014 0.000 1.158 494 I CB 1.228 39.202 38.000 -0.044 0.000 1.315 494 I HN 0.395 nan 8.210 nan 0.000 0.451 495 L N 5.093 126.379 121.223 0.105 0.000 2.354 495 L HA 0.727 5.067 4.340 -0.000 0.000 0.264 495 L C -0.991 175.943 176.870 0.106 0.000 1.008 495 L CA -0.838 54.060 54.840 0.097 0.000 0.819 495 L CB 1.035 43.122 42.059 0.047 0.000 1.339 495 L HN 0.260 nan 8.230 nan 0.000 0.420 496 L N 2.267 123.515 121.223 0.042 0.000 2.418 496 L HA 0.667 5.007 4.340 -0.000 0.000 0.265 496 L C 0.046 176.884 176.870 -0.053 0.000 1.143 496 L CA -0.078 54.719 54.840 -0.070 0.000 0.809 496 L CB 1.629 43.630 42.059 -0.097 0.000 1.124 496 L HN 0.654 nan 8.230 nan 0.000 0.456 497 V N -0.976 118.890 119.914 -0.080 0.000 2.513 497 V HA 0.616 4.736 4.120 -0.000 0.000 0.299 497 V C -0.137 175.926 176.094 -0.052 0.000 1.035 497 V CA -0.850 61.420 62.300 -0.049 0.000 0.889 497 V CB 1.329 33.130 31.823 -0.037 0.000 0.988 497 V HN 0.774 nan 8.190 nan 0.000 0.440 498 E N 0.000 120.178 120.200 -0.036 0.000 2.725 498 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 498 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 498 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440