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 3ej5_1_X DATA FIRST_RESID 5 DATA SEQUENCE QYPIINFTTA GATVQSYTNF IRAVRGRLTT GADVRHEIPV LPNRVGLPIN DATA SEQUENCE QRFILVELSN HAELSVTLAL DVTNAYVVGY RAGNSAYFFH PDNQEDAEAI DATA SEQUENCE THLFTDVQNR YTFAFGGNYD RLEQLAGNLR ENIELGNGPL EEAISALYYY DATA SEQUENCE STGGTQLPTL AISFIICIQM ISEAARFQYI EGEMRTRIRY NRRSAPDPSV DATA SEQUENCE ITLENSWGRL STAIQESNQG AFASPIQLQR RNGSKFSVYD VSILIPIIAL DATA SEQUENCE MVYRCAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.920 176.000 -0.133 0.000 1.003 5 Q CA 0.000 55.723 55.803 -0.133 0.000 1.022 5 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 6 Y N 0.877 121.220 120.300 0.073 0.000 2.379 6 Y HA 0.307 4.501 4.550 -0.592 0.000 0.337 6 Y C -1.622 174.330 175.900 0.087 0.000 1.238 6 Y CA -1.234 56.917 58.100 0.085 0.000 1.405 6 Y CB -0.290 38.231 38.460 0.103 0.000 1.310 6 Y HN 0.260 nan 8.280 nan 0.000 0.569 7 P HA 0.146 nan 4.420 nan 0.000 0.268 7 P C -0.776 176.637 177.300 0.189 0.000 1.204 7 P CA 0.311 63.519 63.100 0.180 0.000 0.768 7 P CB 0.419 32.208 31.700 0.148 0.000 0.842 8 I N 3.761 124.429 120.570 0.163 0.000 2.404 8 I HA 0.374 4.186 4.170 -0.596 0.000 0.293 8 I C -0.055 176.159 176.117 0.162 0.000 0.992 8 I CA -0.832 60.571 61.300 0.170 0.000 1.149 8 I CB 1.308 39.402 38.000 0.157 0.000 1.315 8 I HN 0.125 nan 8.210 nan 0.000 0.446 9 I N 6.170 126.859 120.570 0.198 0.000 2.474 9 I HA 0.351 4.163 4.170 -0.596 0.000 0.294 9 I C -0.110 176.152 176.117 0.241 0.000 1.005 9 I CA -0.319 61.124 61.300 0.238 0.000 1.113 9 I CB 1.358 39.546 38.000 0.313 0.000 1.289 9 I HN 0.473 nan 8.210 nan 0.000 0.436 10 N N 4.823 123.631 118.700 0.180 0.000 2.361 10 N HA 0.559 4.941 4.740 -0.596 0.000 0.302 10 N C -1.508 173.979 175.510 -0.037 0.000 1.074 10 N CA -0.474 52.617 53.050 0.069 0.000 0.850 10 N CB 2.683 41.197 38.487 0.044 0.000 1.228 10 N HN 0.363 nan 8.380 nan 0.000 0.491 11 F N 0.410 120.116 119.950 -0.406 0.000 2.591 11 F HA 0.371 4.544 4.527 -0.590 0.000 0.309 11 F C -0.671 174.954 175.800 -0.291 0.000 1.098 11 F CA -0.431 57.229 58.000 -0.567 0.000 0.937 11 F CB 2.129 40.305 39.000 -1.374 0.000 1.250 11 F HN 0.233 nan 8.300 nan 0.000 0.447 12 T N 1.869 115.804 114.554 -1.031 0.000 2.893 12 T HA 0.334 4.327 4.350 -0.596 0.000 0.293 12 T C 0.738 174.877 174.700 -0.935 0.000 1.027 12 T CA 0.203 61.870 62.100 -0.721 0.000 0.988 12 T CB 1.348 69.992 68.868 -0.374 0.000 1.043 12 T HN 0.831 nan 8.240 nan 0.000 0.461 13 T N 1.522 115.805 114.554 -0.452 0.000 3.072 13 T HA 0.240 4.232 4.350 -0.596 0.000 0.266 13 T C 1.026 175.630 174.700 -0.160 0.000 1.127 13 T CA 0.408 62.372 62.100 -0.227 0.000 1.107 13 T CB -0.244 68.602 68.868 -0.037 0.000 0.910 13 T HN 0.765 nan 8.240 nan 0.000 0.513 14 A N 1.097 123.824 122.820 -0.154 0.000 2.475 14 A HA 0.556 4.519 4.320 -0.596 0.000 0.293 14 A C 1.602 179.121 177.584 -0.110 0.000 1.252 14 A CA 0.007 51.997 52.037 -0.079 0.000 0.920 14 A CB -1.399 17.585 19.000 -0.028 0.000 1.125 14 A HN 1.386 nan 8.150 nan 0.000 0.528 15 G N 1.444 110.188 108.800 -0.093 0.000 2.160 15 G HA2 0.112 3.715 3.960 -0.596 0.000 0.251 15 G HA3 0.112 3.715 3.960 -0.596 0.000 0.251 15 G C 0.595 175.454 174.900 -0.068 0.000 1.008 15 G CA 0.395 45.451 45.100 -0.074 0.000 0.724 15 G HN 2.122 nan 8.290 nan 0.000 0.514 16 A N -0.239 122.529 122.820 -0.086 0.000 2.520 16 A HA 0.674 4.636 4.320 -0.596 0.000 0.235 16 A C 0.995 178.608 177.584 0.047 0.000 1.065 16 A CA 1.613 53.633 52.037 -0.028 0.000 0.764 16 A CB 0.300 19.316 19.000 0.028 0.000 1.002 16 A HN 2.078 nan 8.150 nan 0.000 0.502 17 T N -2.001 112.624 114.554 0.118 0.000 2.865 17 T HA 0.454 4.446 4.350 -0.596 0.000 0.294 17 T C 0.849 175.644 174.700 0.157 0.000 1.119 17 T CA -0.057 62.098 62.100 0.091 0.000 1.007 17 T CB 0.685 69.588 68.868 0.058 0.000 1.225 17 T HN 0.551 nan 8.240 nan 0.000 0.515 18 V N 1.013 120.982 119.914 0.091 0.000 2.278 18 V HA -0.214 3.548 4.120 -0.596 0.000 0.251 18 V C 2.938 179.132 176.094 0.166 0.000 1.062 18 V CA 2.646 65.014 62.300 0.113 0.000 1.038 18 V CB -1.019 30.821 31.823 0.028 0.000 0.646 18 V HN 0.995 nan 8.190 nan 0.000 0.447 19 Q N 0.759 120.632 119.800 0.122 0.000 2.046 19 Q HA -0.159 3.824 4.340 -0.596 0.000 0.200 19 Q C 2.420 178.518 176.000 0.163 0.000 0.975 19 Q CA 2.313 58.184 55.803 0.115 0.000 0.836 19 Q CB -0.506 28.277 28.738 0.076 0.000 0.896 19 Q HN 0.761 nan 8.270 nan 0.000 0.428 20 S N -1.006 114.818 115.700 0.206 0.000 2.383 20 S HA -0.190 3.922 4.470 -0.596 0.000 0.227 20 S C 1.998 176.882 174.600 0.472 0.000 1.026 20 S CA 1.000 59.366 58.200 0.276 0.000 0.981 20 S CB -0.811 62.513 63.200 0.208 0.000 0.818 20 S HN 0.575 nan 8.310 nan 0.000 0.472 21 Y N 2.661 123.183 120.300 0.371 0.000 2.200 21 Y HA -0.036 4.152 4.550 -0.604 0.000 0.290 21 Y C 2.595 178.569 175.900 0.124 0.000 1.137 21 Y CA 1.947 60.187 58.100 0.233 0.000 1.163 21 Y CB -1.015 37.519 38.460 0.124 0.000 0.988 21 Y HN 0.292 nan 8.280 nan 0.000 0.518 22 T N 0.978 115.568 114.554 0.061 0.000 2.684 22 T HA -0.197 3.795 4.350 -0.596 0.000 0.267 22 T C 1.641 176.303 174.700 -0.063 0.000 1.036 22 T CA 1.653 63.721 62.100 -0.053 0.000 1.148 22 T CB -0.341 68.553 68.868 0.044 0.000 0.863 22 T HN 0.373 nan 8.240 nan 0.000 0.436 23 N N 0.848 119.576 118.700 0.046 0.000 2.120 23 N HA -0.062 4.320 4.740 -0.596 0.000 0.188 23 N C 1.537 177.097 175.510 0.083 0.000 1.024 23 N CA 0.830 53.921 53.050 0.069 0.000 0.852 23 N CB -0.623 37.936 38.487 0.120 0.000 1.003 23 N HN 0.340 nan 8.380 nan 0.000 0.424 24 F N 2.236 122.146 119.950 -0.066 0.000 2.046 24 F HA -0.108 4.058 4.527 -0.601 0.000 0.297 24 F C 2.009 177.681 175.800 -0.214 0.000 1.123 24 F CA 1.102 59.039 58.000 -0.106 0.000 1.199 24 F CB -0.511 38.385 39.000 -0.173 0.000 0.972 24 F HN -0.121 nan 8.300 nan 0.000 0.474 25 I N 0.351 120.508 120.570 -0.689 0.000 2.361 25 I HA -0.240 3.573 4.170 -0.596 0.000 0.251 25 I C 2.624 178.501 176.117 -0.400 0.000 1.133 25 I CA 0.940 61.784 61.300 -0.760 0.000 1.413 25 I CB -1.643 35.921 38.000 -0.728 0.000 1.073 25 I HN 0.094 nan 8.210 nan 0.000 0.424 26 R N 0.605 120.961 120.500 -0.240 0.000 2.062 26 R HA -0.008 3.975 4.340 -0.596 0.000 0.231 26 R C 2.513 178.752 176.300 -0.101 0.000 1.136 26 R CA 1.242 57.266 56.100 -0.127 0.000 0.948 26 R CB -1.373 28.890 30.300 -0.062 0.000 0.845 26 R HN 0.605 nan 8.270 nan 0.000 0.430 27 A N 0.295 123.073 122.820 -0.071 0.000 1.917 27 A HA -0.151 3.811 4.320 -0.596 0.000 0.219 27 A C 2.455 180.006 177.584 -0.055 0.000 1.182 27 A CA 2.100 54.126 52.037 -0.017 0.000 0.633 27 A CB -0.835 18.206 19.000 0.070 0.000 0.819 27 A HN 0.302 nan 8.150 nan 0.000 0.448 28 V N -0.099 119.713 119.914 -0.170 0.000 2.295 28 V HA -0.286 3.476 4.120 -0.596 0.000 0.246 28 V C 2.651 178.671 176.094 -0.122 0.000 1.049 28 V CA 2.285 64.477 62.300 -0.180 0.000 1.024 28 V CB -0.815 30.774 31.823 -0.390 0.000 0.648 28 V HN 0.533 nan 8.190 nan 0.000 0.447 29 R N 0.043 120.458 120.500 -0.142 0.000 2.091 29 R HA -0.147 3.836 4.340 -0.596 0.000 0.238 29 R C 2.454 178.729 176.300 -0.041 0.000 1.136 29 R CA 1.586 57.634 56.100 -0.086 0.000 0.959 29 R CB -0.897 29.351 30.300 -0.087 0.000 0.856 29 R HN 0.606 nan 8.270 nan 0.000 0.437 30 G N 0.762 109.542 108.800 -0.034 0.000 2.432 30 G HA2 -0.227 3.375 3.960 -0.596 0.000 0.219 30 G HA3 -0.227 3.375 3.960 -0.596 0.000 0.219 30 G C 1.493 176.397 174.900 0.006 0.000 1.135 30 G CA 0.285 45.380 45.100 -0.008 0.000 0.767 30 G HN 0.138 nan 8.290 nan 0.000 0.550 31 R N -0.189 120.316 120.500 0.008 0.000 2.127 31 R HA 0.251 4.234 4.340 -0.596 0.000 0.217 31 R C 2.614 178.926 176.300 0.021 0.000 1.074 31 R CA 0.085 56.201 56.100 0.027 0.000 0.991 31 R CB -0.873 29.455 30.300 0.046 0.000 0.895 31 R HN 0.369 nan 8.270 nan 0.000 0.450 32 L N 0.082 121.308 121.223 0.005 0.000 2.042 32 L HA -0.117 3.865 4.340 -0.596 0.000 0.210 32 L C 1.193 178.071 176.870 0.012 0.000 1.076 32 L CA 1.296 56.140 54.840 0.007 0.000 0.749 32 L CB -0.207 41.849 42.059 -0.005 0.000 0.893 32 L HN 0.125 nan 8.230 nan 0.000 0.432 33 T N -2.672 111.889 114.554 0.012 0.000 2.909 33 T HA 0.221 4.213 4.350 -0.596 0.000 0.299 33 T C 0.928 175.636 174.700 0.015 0.000 1.073 33 T CA -0.006 62.104 62.100 0.017 0.000 0.999 33 T CB 1.678 70.561 68.868 0.026 0.000 1.098 33 T HN 0.293 nan 8.240 nan 0.000 0.477 34 T N 0.933 115.496 114.554 0.015 0.000 2.821 34 T HA 0.193 4.185 4.350 -0.596 0.000 0.267 34 T C 1.666 176.375 174.700 0.014 0.000 1.046 34 T CA 1.475 63.583 62.100 0.014 0.000 1.139 34 T CB -0.729 68.147 68.868 0.012 0.000 0.871 34 T HN 1.813 nan 8.240 nan 0.000 0.454 35 G N 0.668 109.478 108.800 0.017 0.000 2.142 35 G HA2 -0.035 3.568 3.960 -0.596 0.000 0.225 35 G HA3 -0.035 3.568 3.960 -0.596 0.000 0.225 35 G C 0.817 175.726 174.900 0.015 0.000 1.015 35 G CA 0.202 45.312 45.100 0.018 0.000 0.716 35 G HN 1.125 nan 8.290 nan 0.000 0.508 36 A N -0.688 122.142 122.820 0.016 0.000 2.123 36 A HA 0.367 4.330 4.320 -0.596 0.000 0.214 36 A C 1.084 178.677 177.584 0.014 0.000 1.152 36 A CA 1.426 53.470 52.037 0.012 0.000 0.728 36 A CB 0.136 19.143 19.000 0.011 0.000 0.814 36 A HN 0.463 nan 8.150 nan 0.000 0.464 37 D N 0.684 121.097 120.400 0.023 0.000 2.412 37 D HA 0.388 4.670 4.640 -0.596 0.000 0.224 37 D C -0.777 175.528 176.300 0.009 0.000 1.093 37 D CA -0.036 53.978 54.000 0.024 0.000 0.850 37 D CB 1.199 42.036 40.800 0.062 0.000 1.046 37 D HN 0.244 nan 8.370 nan 0.000 0.507 38 V N 2.584 122.491 119.914 -0.011 0.000 2.482 38 V HA 0.666 4.428 4.120 -0.596 0.000 0.295 38 V C -0.657 175.403 176.094 -0.055 0.000 1.026 38 V CA -0.988 61.302 62.300 -0.017 0.000 0.856 38 V CB 1.529 33.347 31.823 -0.007 0.000 1.001 38 V HN 0.287 nan 8.190 nan 0.000 0.424 39 R N 3.849 124.314 120.500 -0.059 0.000 2.346 39 R HA 0.498 4.480 4.340 -0.596 0.000 0.311 39 R C 0.070 176.338 176.300 -0.054 0.000 0.983 39 R CA -0.592 55.419 56.100 -0.148 0.000 0.880 39 R CB 0.411 30.653 30.300 -0.096 0.000 1.100 39 R HN 1.010 nan 8.270 nan 0.000 0.453 40 H N 2.331 121.405 119.070 0.006 0.000 2.655 40 H HA -0.205 3.993 4.556 -0.597 0.000 0.313 40 H C -0.207 175.135 175.328 0.023 0.000 1.141 40 H CA 1.138 57.197 56.048 0.018 0.000 1.138 40 H CB -1.199 28.581 29.762 0.031 0.000 1.446 40 H HN 0.930 nan 8.280 nan 0.000 0.415 41 E N -2.317 117.921 120.200 0.064 0.000 3.916 41 E HA -0.206 3.786 4.350 -0.596 0.000 0.331 41 E C -0.007 176.627 176.600 0.057 0.000 0.729 41 E CA 1.079 57.511 56.400 0.053 0.000 1.222 41 E CB -0.689 29.048 29.700 0.062 0.000 1.633 41 E HN 0.381 nan 8.360 nan 0.000 0.437 42 I N 1.389 121.999 120.570 0.067 0.000 2.312 42 I HA 0.285 4.098 4.170 -0.596 0.000 0.290 42 I C -2.194 173.945 176.117 0.036 0.000 1.008 42 I CA -2.345 58.990 61.300 0.059 0.000 1.226 42 I CB 0.301 38.345 38.000 0.073 0.000 1.371 42 I HN -0.264 nan 8.210 nan 0.000 0.468 43 P HA 0.053 nan 4.420 nan 0.000 0.266 43 P C -0.467 176.853 177.300 0.033 0.000 1.195 43 P CA 0.071 63.188 63.100 0.029 0.000 0.768 43 P CB 0.629 32.347 31.700 0.029 0.000 0.838 44 V N 4.511 124.445 119.914 0.033 0.000 2.483 44 V HA 0.278 4.040 4.120 -0.596 0.000 0.295 44 V C 0.612 176.754 176.094 0.080 0.000 1.035 44 V CA -0.774 61.551 62.300 0.042 0.000 0.896 44 V CB 1.158 32.996 31.823 0.025 0.000 0.986 44 V HN 0.378 nan 8.190 nan 0.000 0.447 45 L N 6.132 127.416 121.223 0.100 0.000 2.464 45 L HA 0.316 4.298 4.340 -0.596 0.000 0.264 45 L C -1.850 175.079 176.870 0.099 0.000 1.199 45 L CA -1.437 53.462 54.840 0.098 0.000 0.818 45 L CB 0.521 42.657 42.059 0.128 0.000 1.102 45 L HN 0.440 nan 8.230 nan 0.000 0.473 46 P HA 0.004 nan 4.420 nan 0.000 0.271 46 P C -0.929 176.307 177.300 -0.106 0.000 1.218 46 P CA -0.390 62.696 63.100 -0.024 0.000 0.780 46 P CB 0.461 32.129 31.700 -0.054 0.000 0.901 47 N N 1.654 120.165 118.700 -0.315 0.000 2.458 47 N HA -0.030 4.352 4.740 -0.596 0.000 0.258 47 N C 1.383 176.709 175.510 -0.306 0.000 1.219 47 N CA 0.138 52.848 53.050 -0.566 0.000 0.902 47 N CB 0.180 38.043 38.487 -1.040 0.000 1.076 47 N HN 0.310 nan 8.380 nan 0.000 0.455 48 R N 2.486 122.846 120.500 -0.234 0.000 2.096 48 R HA -0.075 3.907 4.340 -0.596 0.000 0.235 48 R C 1.385 177.584 176.300 -0.168 0.000 1.127 48 R CA 1.200 57.199 56.100 -0.169 0.000 0.968 48 R CB -0.057 30.170 30.300 -0.122 0.000 0.861 48 R HN 0.503 nan 8.270 nan 0.000 0.440 49 V N -0.601 119.201 119.914 -0.187 0.000 2.307 49 V HA -0.123 3.639 4.120 -0.596 0.000 0.245 49 V C 2.088 178.104 176.094 -0.131 0.000 1.045 49 V CA 2.072 64.286 62.300 -0.144 0.000 1.024 49 V CB -0.530 31.210 31.823 -0.137 0.000 0.651 49 V HN 0.599 nan 8.190 nan 0.000 0.449 50 G N -0.820 107.889 108.800 -0.151 0.000 3.042 50 G HA2 0.149 3.751 3.960 -0.596 0.000 0.212 50 G HA3 0.149 3.751 3.960 -0.596 0.000 0.212 50 G C 0.284 175.118 174.900 -0.111 0.000 1.166 50 G CA -0.209 44.821 45.100 -0.118 0.000 0.767 50 G HN 0.333 nan 8.290 nan 0.000 0.546 51 L N 2.912 124.057 121.223 -0.130 0.000 2.315 51 L HA 0.393 4.376 4.340 -0.596 0.000 0.283 51 L C -1.633 175.170 176.870 -0.112 0.000 1.089 51 L CA -1.956 52.809 54.840 -0.125 0.000 0.833 51 L CB 0.777 42.743 42.059 -0.153 0.000 1.170 51 L HN -0.054 nan 8.230 nan 0.000 0.442 52 P HA 0.121 nan 4.420 nan 0.000 0.276 52 P C 0.811 178.070 177.300 -0.068 0.000 1.252 52 P CA -0.442 62.616 63.100 -0.069 0.000 0.802 52 P CB 1.051 32.727 31.700 -0.041 0.000 1.035 53 I N 1.600 122.132 120.570 -0.064 0.000 2.439 53 I HA -0.227 3.586 4.170 -0.596 0.000 0.251 53 I C 1.593 177.801 176.117 0.153 0.000 1.139 53 I CA 1.371 62.644 61.300 -0.046 0.000 1.438 53 I CB -0.797 37.074 38.000 -0.215 0.000 1.085 53 I HN 0.383 nan 8.210 nan 0.000 0.427 54 N N -0.188 118.577 118.700 0.109 0.000 2.573 54 N HA -0.185 4.198 4.740 -0.596 0.000 0.187 54 N C 1.326 176.953 175.510 0.195 0.000 1.107 54 N CA 0.984 54.094 53.050 0.100 0.000 0.918 54 N CB -0.408 38.080 38.487 0.002 0.000 0.966 54 N HN 0.508 nan 8.380 nan 0.000 0.448 55 Q N -1.151 118.742 119.800 0.154 0.000 2.149 55 Q HA 0.260 4.242 4.340 -0.596 0.000 0.221 55 Q C 1.148 177.148 176.000 0.000 0.000 0.807 55 Q CA -0.264 55.600 55.803 0.101 0.000 1.000 55 Q CB 0.594 29.345 28.738 0.021 0.000 1.157 55 Q HN 0.293 nan 8.270 nan 0.000 0.487 56 R N -0.331 120.107 120.500 -0.103 0.000 2.246 56 R HA 0.135 4.117 4.340 -0.596 0.000 0.199 56 R C -0.514 175.295 176.300 -0.818 0.000 0.984 56 R CA 0.571 56.366 56.100 -0.509 0.000 1.015 56 R CB 0.526 30.366 30.300 -0.766 0.000 0.930 56 R HN -0.089 nan 8.270 nan 0.000 0.475 57 F N 0.348 120.112 119.950 -0.310 0.000 2.593 57 F HA 0.438 4.605 4.527 -0.600 0.000 0.320 57 F C -0.001 175.624 175.800 -0.293 0.000 1.060 57 F CA -1.446 56.280 58.000 -0.457 0.000 0.940 57 F CB 1.583 40.055 39.000 -0.880 0.000 1.268 57 F HN -0.183 nan 8.300 nan 0.000 0.475 58 I N 0.232 120.841 120.570 0.066 0.000 2.785 58 I HA 0.709 4.521 4.170 -0.596 0.000 0.302 58 I C -1.728 174.460 176.117 0.119 0.000 1.069 58 I CA -1.010 60.355 61.300 0.108 0.000 1.045 58 I CB 2.378 40.442 38.000 0.108 0.000 1.236 58 I HN 0.390 nan 8.210 nan 0.000 0.429 59 L N 5.067 126.392 121.223 0.170 0.000 2.307 59 L HA 0.617 4.599 4.340 -0.596 0.000 0.284 59 L C -0.696 176.313 176.870 0.232 0.000 1.023 59 L CA -1.043 53.925 54.840 0.213 0.000 0.810 59 L CB 1.898 44.114 42.059 0.262 0.000 1.231 59 L HN 0.401 nan 8.230 nan 0.000 0.423 60 V N 2.663 122.729 119.914 0.254 0.000 2.378 60 V HA 0.271 4.033 4.120 -0.596 0.000 0.288 60 V C -0.053 176.186 176.094 0.240 0.000 1.016 60 V CA -0.535 61.933 62.300 0.280 0.000 0.840 60 V CB 1.728 33.750 31.823 0.331 0.000 0.994 60 V HN 0.645 nan 8.190 nan 0.000 0.431 61 E N 5.584 125.898 120.200 0.191 0.000 2.081 61 E HA 0.426 4.418 4.350 -0.596 0.000 0.276 61 E C -1.337 175.307 176.600 0.072 0.000 0.950 61 E CA -0.388 56.090 56.400 0.130 0.000 0.776 61 E CB 1.261 31.026 29.700 0.109 0.000 1.094 61 E HN 0.578 nan 8.360 nan 0.000 0.402 62 L N 3.349 124.614 121.223 0.071 0.000 2.296 62 L HA 0.375 4.357 4.340 -0.596 0.000 0.286 62 L C 0.167 177.026 176.870 -0.019 0.000 1.023 62 L CA -0.557 54.306 54.840 0.039 0.000 0.812 62 L CB 1.551 43.665 42.059 0.093 0.000 1.223 62 L HN 0.428 nan 8.230 nan 0.000 0.421 63 S N 1.612 117.265 115.700 -0.078 0.000 2.677 63 S HA 0.657 4.770 4.470 -0.596 0.000 0.304 63 S C -0.710 173.813 174.600 -0.128 0.000 1.108 63 S CA -1.091 57.041 58.200 -0.115 0.000 0.944 63 S CB 2.241 65.369 63.200 -0.121 0.000 1.127 63 S HN 0.460 nan 8.310 nan 0.000 0.511 64 N N 0.344 118.963 118.700 -0.135 0.000 2.592 64 N HA 0.345 4.728 4.740 -0.596 0.000 0.292 64 N C 0.878 176.340 175.510 -0.080 0.000 1.260 64 N CA -0.721 52.272 53.050 -0.094 0.000 0.910 64 N CB 0.458 38.884 38.487 -0.101 0.000 1.257 64 N HN 0.927 nan 8.380 nan 0.000 0.569 65 H N -0.503 118.506 119.070 -0.103 0.000 2.462 65 H HA 0.110 4.308 4.556 -0.597 0.000 0.292 65 H C 0.924 176.209 175.328 -0.072 0.000 1.049 65 H CA 1.403 57.401 56.048 -0.084 0.000 1.334 65 H CB -0.123 29.599 29.762 -0.067 0.000 1.404 65 H HN 0.508 nan 8.280 nan 0.000 0.544 66 A N 0.978 123.361 122.820 -0.729 0.000 2.225 66 A HA -0.150 3.812 4.320 -0.596 0.000 0.215 66 A C 1.039 178.439 177.584 -0.308 0.000 1.164 66 A CA 1.282 52.998 52.037 -0.534 0.000 0.710 66 A CB -0.544 18.255 19.000 -0.335 0.000 0.780 66 A HN 0.574 nan 8.150 nan 0.000 0.473 67 E N -2.307 117.738 120.200 -0.258 0.000 2.416 67 E HA -0.171 3.822 4.350 -0.596 0.000 0.249 67 E C -0.542 175.890 176.600 -0.279 0.000 1.124 67 E CA 0.982 57.257 56.400 -0.209 0.000 0.732 67 E CB -2.444 27.165 29.700 -0.151 0.000 1.286 67 E HN 0.844 nan 8.360 nan 0.000 0.394 68 L N -1.582 119.404 121.223 -0.395 0.000 2.342 68 L HA 0.951 4.933 4.340 -0.596 0.000 0.271 68 L C 0.084 176.660 176.870 -0.490 0.000 1.008 68 L CA -0.255 54.162 54.840 -0.705 0.000 0.818 68 L CB 2.280 43.592 42.059 -1.246 0.000 1.296 68 L HN 0.145 nan 8.230 nan 0.000 0.427 69 S N 0.936 116.389 115.700 -0.411 0.000 2.595 69 S HA 0.950 5.062 4.470 -0.596 0.000 0.281 69 S C -1.145 173.464 174.600 0.015 0.000 1.117 69 S CA -0.688 57.427 58.200 -0.141 0.000 0.873 69 S CB 2.102 65.255 63.200 -0.078 0.000 1.108 69 S HN 0.864 nan 8.310 nan 0.000 0.477 70 V N 1.132 121.083 119.914 0.063 0.000 2.969 70 V HA 0.674 4.436 4.120 -0.596 0.000 0.304 70 V C -1.148 175.033 176.094 0.144 0.000 1.192 70 V CA -0.308 62.083 62.300 0.152 0.000 0.962 70 V CB 2.708 34.630 31.823 0.166 0.000 1.045 70 V HN 1.141 nan 8.190 nan 0.000 0.428 71 T N 6.490 121.139 114.554 0.158 0.000 2.791 71 T HA 0.572 4.564 4.350 -0.596 0.000 0.288 71 T C -0.435 174.453 174.700 0.312 0.000 0.999 71 T CA -0.278 61.940 62.100 0.195 0.000 0.952 71 T CB 0.725 69.692 68.868 0.166 0.000 0.938 71 T HN 0.396 nan 8.240 nan 0.000 0.444 72 L N 2.377 123.790 121.223 0.317 0.000 2.375 72 L HA 0.731 4.713 4.340 -0.596 0.000 0.271 72 L C 0.525 177.595 176.870 0.333 0.000 1.107 72 L CA -1.009 54.032 54.840 0.334 0.000 0.806 72 L CB 0.867 43.082 42.059 0.259 0.000 1.146 72 L HN 0.627 nan 8.230 nan 0.000 0.447 73 A N 3.588 126.575 122.820 0.280 0.000 2.287 73 A HA 0.704 4.667 4.320 -0.596 0.000 0.317 73 A C -0.912 176.769 177.584 0.162 0.000 1.220 73 A CA -0.451 51.662 52.037 0.127 0.000 0.835 73 A CB 0.812 19.754 19.000 -0.097 0.000 1.180 73 A HN 0.477 nan 8.150 nan 0.000 0.500 74 L N 2.335 123.667 121.223 0.182 0.000 2.307 74 L HA 0.350 4.332 4.340 -0.596 0.000 0.284 74 L C 0.101 177.144 176.870 0.289 0.000 1.023 74 L CA -0.252 54.711 54.840 0.205 0.000 0.810 74 L CB 1.643 43.778 42.059 0.128 0.000 1.231 74 L HN 0.697 nan 8.230 nan 0.000 0.423 75 D N 2.190 122.775 120.400 0.309 0.000 2.371 75 D HA 0.020 4.302 4.640 -0.596 0.000 0.256 75 D C 0.945 177.267 176.300 0.037 0.000 1.193 75 D CA 0.180 54.276 54.000 0.160 0.000 0.881 75 D CB 1.688 42.608 40.800 0.201 0.000 1.143 75 D HN 0.283 nan 8.370 nan 0.000 0.473 76 V N 3.651 123.508 119.914 -0.096 0.000 2.626 76 V HA -0.212 3.551 4.120 -0.596 0.000 0.252 76 V C 2.429 178.515 176.094 -0.013 0.000 1.067 76 V CA 2.282 64.550 62.300 -0.053 0.000 1.081 76 V CB -0.458 31.305 31.823 -0.100 0.000 0.686 76 V HN 0.789 nan 8.190 nan 0.000 0.468 77 T N -0.883 113.650 114.554 -0.036 0.000 3.035 77 T HA -0.061 3.931 4.350 -0.596 0.000 0.268 77 T C 1.026 175.795 174.700 0.116 0.000 1.109 77 T CA 1.265 63.370 62.100 0.009 0.000 1.119 77 T CB -0.261 68.581 68.868 -0.044 0.000 0.900 77 T HN 0.663 nan 8.240 nan 0.000 0.503 78 N N -0.102 118.694 118.700 0.159 0.000 2.039 78 N HA 0.417 4.799 4.740 -0.596 0.000 0.228 78 N C 0.862 176.488 175.510 0.193 0.000 1.369 78 N CA 0.172 53.411 53.050 0.316 0.000 0.806 78 N CB -0.069 38.600 38.487 0.305 0.000 1.190 78 N HN 0.414 nan 8.380 nan 0.000 0.506 79 A N -0.553 122.329 122.820 0.104 0.000 2.799 79 A HA -0.312 3.650 4.320 -0.596 0.000 0.274 79 A C -0.080 177.541 177.584 0.062 0.000 1.393 79 A CA 1.017 53.068 52.037 0.023 0.000 0.909 79 A CB -2.795 16.138 19.000 -0.112 0.000 1.012 79 A HN 0.640 nan 8.150 nan 0.000 0.653 80 Y N -0.209 120.099 120.300 0.014 0.000 2.425 80 Y HA 0.402 4.600 4.550 -0.587 0.000 0.331 80 Y C 0.573 176.528 175.900 0.092 0.000 1.157 80 Y CA 0.484 58.600 58.100 0.025 0.000 1.372 80 Y CB 0.824 39.313 38.460 0.049 0.000 1.253 80 Y HN 0.228 nan 8.280 nan 0.000 0.536 81 V N 8.426 128.211 119.914 -0.216 0.000 2.405 81 V HA 0.013 3.775 4.120 -0.596 0.000 0.264 81 V C 0.729 176.910 176.094 0.144 0.000 1.048 81 V CA 0.308 62.605 62.300 -0.005 0.000 0.966 81 V CB 0.316 32.140 31.823 0.002 0.000 1.015 81 V HN 0.860 nan 8.190 nan 0.000 0.477 82 V N 2.261 122.369 119.914 0.323 0.000 3.471 82 V HA 0.724 4.486 4.120 -0.596 0.000 0.258 82 V C 0.821 177.097 176.094 0.303 0.000 1.192 82 V CA 0.964 63.549 62.300 0.474 0.000 1.116 82 V CB -0.214 31.876 31.823 0.445 0.000 0.792 82 V HN 0.942 nan 8.190 nan 0.000 0.459 83 G N -0.355 108.508 108.800 0.104 0.000 2.321 83 G HA2 0.526 4.128 3.960 -0.596 0.000 0.296 83 G HA3 0.526 4.128 3.960 -0.596 0.000 0.296 83 G C -1.714 173.240 174.900 0.091 0.000 1.287 83 G CA -0.122 44.884 45.100 -0.157 0.000 0.846 83 G HN 1.095 nan 8.290 nan 0.000 0.508 84 Y N -1.099 119.094 120.300 -0.179 0.000 2.656 84 Y HA 0.863 5.060 4.550 -0.589 0.000 0.334 84 Y C -1.035 174.699 175.900 -0.277 0.000 1.179 84 Y CA -1.424 56.672 58.100 -0.007 0.000 1.050 84 Y CB 1.467 39.994 38.460 0.112 0.000 1.308 84 Y HN 0.765 nan 8.280 nan 0.000 0.456 85 R N 2.456 122.612 120.500 -0.573 0.000 2.599 85 R HA 0.913 4.896 4.340 -0.596 0.000 0.295 85 R C -1.844 174.305 176.300 -0.251 0.000 0.963 85 R CA -0.806 54.800 56.100 -0.824 0.000 0.883 85 R CB 1.733 31.156 30.300 -1.461 0.000 1.171 85 R HN 1.148 nan 8.270 nan 0.000 0.450 86 A N 3.345 126.051 122.820 -0.191 0.000 2.457 86 A HA 0.600 4.562 4.320 -0.596 0.000 0.283 86 A C 0.444 177.991 177.584 -0.062 0.000 1.166 86 A CA 0.038 52.094 52.037 0.031 0.000 0.740 86 A CB 1.049 20.167 19.000 0.197 0.000 1.181 86 A HN 1.118 nan 8.150 nan 0.000 0.446 87 G N 2.501 111.288 108.800 -0.023 0.000 2.601 87 G HA2 -0.337 3.265 3.960 -0.596 0.000 0.306 87 G HA3 -0.337 3.265 3.960 -0.596 0.000 0.306 87 G C 0.657 175.512 174.900 -0.076 0.000 1.172 87 G CA 0.650 45.729 45.100 -0.035 0.000 0.966 87 G HN 0.808 nan 8.290 nan 0.000 0.542 88 N N 1.611 120.264 118.700 -0.077 0.000 2.203 88 N HA 0.320 4.702 4.740 -0.596 0.000 0.207 88 N C -0.189 175.260 175.510 -0.101 0.000 1.130 88 N CA 0.779 53.783 53.050 -0.076 0.000 0.861 88 N CB 0.744 39.202 38.487 -0.049 0.000 1.005 88 N HN 0.374 nan 8.380 nan 0.000 0.507 89 S N 0.095 115.721 115.700 -0.124 0.000 2.513 89 S HA 0.766 4.878 4.470 -0.596 0.000 0.299 89 S C -0.641 173.742 174.600 -0.362 0.000 1.087 89 S CA -0.695 57.401 58.200 -0.174 0.000 1.012 89 S CB 2.589 65.789 63.200 0.001 0.000 1.044 89 S HN 0.221 nan 8.310 nan 0.000 0.485 90 A N 2.400 124.886 122.820 -0.556 0.000 2.371 90 A HA 0.833 4.795 4.320 -0.596 0.000 0.311 90 A C -1.851 175.187 177.584 -0.910 0.000 1.068 90 A CA -0.589 51.044 52.037 -0.674 0.000 0.744 90 A CB 0.798 19.566 19.000 -0.387 0.000 1.239 90 A HN 0.762 nan 8.150 nan 0.000 0.435 91 Y N 0.366 120.156 120.300 -0.851 0.000 2.425 91 Y HA 0.671 4.864 4.550 -0.595 0.000 0.344 91 Y C -0.788 174.488 175.900 -1.040 0.000 0.969 91 Y CA -0.531 57.093 58.100 -0.794 0.000 1.052 91 Y CB 2.119 40.202 38.460 -0.627 0.000 1.215 91 Y HN 0.599 nan 8.280 nan 0.000 0.451 92 F N 2.014 121.708 119.950 -0.426 0.000 2.532 92 F HA 0.552 4.721 4.527 -0.597 0.000 0.321 92 F C -0.565 175.036 175.800 -0.331 0.000 1.089 92 F CA -1.178 56.626 58.000 -0.326 0.000 0.926 92 F CB 1.059 39.961 39.000 -0.164 0.000 1.168 92 F HN 0.246 nan 8.300 nan 0.000 0.459 93 F N 0.715 120.821 119.950 0.259 0.000 2.496 93 F HA 0.095 4.271 4.527 -0.585 0.000 0.344 93 F C 1.155 177.094 175.800 0.233 0.000 1.155 93 F CA -0.365 57.787 58.000 0.254 0.000 1.302 93 F CB 0.072 39.202 39.000 0.215 0.000 1.159 93 F HN 0.417 nan 8.300 nan 0.000 0.595 94 H N 3.471 122.720 119.070 0.298 0.000 3.145 94 H HA 0.046 4.243 4.556 -0.598 0.000 0.288 94 H C -2.065 173.375 175.328 0.186 0.000 0.969 94 H CA -1.390 54.771 56.048 0.188 0.000 1.444 94 H CB 0.450 30.312 29.762 0.166 0.000 1.500 94 H HN 0.231 nan 8.280 nan 0.000 0.552 95 P HA -0.015 nan 4.420 nan 0.000 0.272 95 P C 0.343 177.578 177.300 -0.109 0.000 1.240 95 P CA -0.311 62.765 63.100 -0.040 0.000 0.791 95 P CB 0.862 32.514 31.700 -0.078 0.000 0.978 96 D N -0.480 119.886 120.400 -0.056 0.000 2.289 96 D HA 0.002 4.284 4.640 -0.596 0.000 0.207 96 D C 0.312 176.575 176.300 -0.062 0.000 0.966 96 D CA 1.228 55.197 54.000 -0.052 0.000 0.868 96 D CB -0.084 40.678 40.800 -0.063 0.000 0.943 96 D HN 0.568 nan 8.370 nan 0.000 0.514 97 N N -2.047 116.608 118.700 -0.074 0.000 3.046 97 N HA 0.056 4.438 4.740 -0.596 0.000 0.243 97 N C 0.035 175.504 175.510 -0.068 0.000 1.452 97 N CA -0.596 52.416 53.050 -0.064 0.000 0.882 97 N CB 0.853 39.310 38.487 -0.050 0.000 1.425 97 N HN -0.378 nan 8.380 nan 0.000 0.517 98 Q N -0.564 119.202 119.800 -0.056 0.000 2.226 98 Q HA -0.128 3.854 4.340 -0.596 0.000 0.204 98 Q C 0.455 176.424 176.000 -0.050 0.000 0.975 98 Q CA 1.333 57.104 55.803 -0.053 0.000 0.866 98 Q CB -0.095 28.619 28.738 -0.039 0.000 0.915 98 Q HN 0.594 nan 8.270 nan 0.000 0.440 99 E N 1.319 121.490 120.200 -0.049 0.000 2.031 99 E HA -0.183 3.809 4.350 -0.596 0.000 0.193 99 E C 1.529 178.100 176.600 -0.049 0.000 0.994 99 E CA 1.183 57.552 56.400 -0.051 0.000 0.800 99 E CB -0.340 29.327 29.700 -0.056 0.000 0.752 99 E HN 0.371 nan 8.360 nan 0.000 0.447 100 D N 0.962 121.335 120.400 -0.043 0.000 2.097 100 D HA -0.057 4.225 4.640 -0.596 0.000 0.197 100 D C 1.922 178.203 176.300 -0.031 0.000 0.984 100 D CA 1.704 55.693 54.000 -0.018 0.000 0.826 100 D CB -0.462 40.329 40.800 -0.016 0.000 0.973 100 D HN 0.186 nan 8.370 nan 0.000 0.460 101 A N 0.877 123.658 122.820 -0.065 0.000 1.948 101 A HA -0.278 3.684 4.320 -0.596 0.000 0.220 101 A C 2.115 179.643 177.584 -0.093 0.000 1.177 101 A CA 2.059 54.039 52.037 -0.096 0.000 0.636 101 A CB -0.645 18.298 19.000 -0.095 0.000 0.815 101 A HN 0.309 nan 8.150 nan 0.000 0.449 102 E N -0.429 119.734 120.200 -0.061 0.000 2.028 102 E HA -0.071 3.921 4.350 -0.596 0.000 0.191 102 E C 2.260 178.837 176.600 -0.038 0.000 0.988 102 E CA 0.917 57.291 56.400 -0.043 0.000 0.799 102 E CB -0.286 29.392 29.700 -0.038 0.000 0.755 102 E HN 0.530 nan 8.360 nan 0.000 0.447 103 A N 1.953 124.752 122.820 -0.034 0.000 1.884 103 A HA -0.235 3.727 4.320 -0.596 0.000 0.219 103 A C 2.277 179.903 177.584 0.069 0.000 1.197 103 A CA 2.030 54.083 52.037 0.027 0.000 0.637 103 A CB -1.183 17.894 19.000 0.128 0.000 0.827 103 A HN 0.587 nan 8.150 nan 0.000 0.450 104 I N -1.336 119.193 120.570 -0.068 0.000 2.916 104 I HA -0.121 3.691 4.170 -0.596 0.000 0.267 104 I C 1.980 177.835 176.117 -0.438 0.000 1.263 104 I CA 1.806 62.875 61.300 -0.386 0.000 1.471 104 I CB -0.965 36.681 38.000 -0.590 0.000 1.089 104 I HN 0.359 nan 8.210 nan 0.000 0.468 105 T N -1.934 112.514 114.554 -0.177 0.000 2.995 105 T HA -0.132 3.860 4.350 -0.596 0.000 0.269 105 T C 1.388 176.121 174.700 0.056 0.000 1.091 105 T CA 1.201 63.248 62.100 -0.088 0.000 1.128 105 T CB -0.704 68.163 68.868 -0.002 0.000 0.891 105 T HN 0.489 nan 8.240 nan 0.000 0.492 106 H N 0.262 119.294 119.070 -0.063 0.000 2.547 106 H HA 0.486 4.684 4.556 -0.596 0.000 0.266 106 H C 0.329 175.684 175.328 0.044 0.000 0.988 106 H CA -0.542 55.525 56.048 0.031 0.000 1.147 106 H CB -0.416 29.434 29.762 0.146 0.000 1.365 106 H HN 0.350 nan 8.280 nan 0.000 0.589 107 L N 0.460 121.669 121.223 -0.024 0.000 2.312 107 L HA 0.131 4.114 4.340 -0.596 0.000 0.281 107 L C -0.138 176.719 176.870 -0.022 0.000 1.070 107 L CA -0.686 54.029 54.840 -0.208 0.000 0.805 107 L CB 0.561 42.307 42.059 -0.522 0.000 1.174 107 L HN 0.155 nan 8.230 nan 0.000 0.434 108 F N 0.606 120.645 119.950 0.147 0.000 2.970 108 F HA -0.258 3.909 4.527 -0.600 0.000 0.251 108 F C 1.824 177.652 175.800 0.048 0.000 0.993 108 F CA 0.993 59.045 58.000 0.088 0.000 0.869 108 F CB -2.425 36.608 39.000 0.055 0.000 0.762 108 F HN 0.674 nan 8.300 nan 0.000 0.817 109 T N -3.346 111.299 114.554 0.152 0.000 3.007 109 T HA -0.158 3.834 4.350 -0.596 0.000 0.270 109 T C 1.438 176.161 174.700 0.039 0.000 1.107 109 T CA 1.227 63.361 62.100 0.057 0.000 1.118 109 T CB -0.131 68.730 68.868 -0.011 0.000 0.889 109 T HN 0.567 nan 8.240 nan 0.000 0.506 110 D N 1.898 122.336 120.400 0.064 0.000 2.350 110 D HA 0.013 4.296 4.640 -0.596 0.000 0.213 110 D C 0.955 177.262 176.300 0.011 0.000 1.031 110 D CA -0.066 53.952 54.000 0.030 0.000 0.861 110 D CB -0.624 40.197 40.800 0.035 0.000 0.926 110 D HN 0.525 nan 8.370 nan 0.000 0.520 111 V N 0.006 119.929 119.914 0.015 0.000 2.715 111 V HA 0.088 3.851 4.120 -0.596 0.000 0.299 111 V C 1.413 177.466 176.094 -0.067 0.000 1.054 111 V CA -0.410 61.866 62.300 -0.040 0.000 1.077 111 V CB 1.065 32.839 31.823 -0.082 0.000 0.972 111 V HN 0.065 nan 8.190 nan 0.000 0.484 112 Q N 2.876 122.630 119.800 -0.077 0.000 2.297 112 Q HA 0.109 4.091 4.340 -0.596 0.000 0.204 112 Q C 0.187 176.107 176.000 -0.134 0.000 0.962 112 Q CA 1.141 56.895 55.803 -0.083 0.000 0.879 112 Q CB -0.193 28.509 28.738 -0.059 0.000 0.947 112 Q HN 0.825 nan 8.270 nan 0.000 0.462 113 N N 1.152 119.741 118.700 -0.184 0.000 2.346 113 N HA 0.372 4.754 4.740 -0.596 0.000 0.289 113 N C -1.275 173.915 175.510 -0.534 0.000 1.027 113 N CA -0.478 52.361 53.050 -0.352 0.000 0.864 113 N CB 1.795 40.163 38.487 -0.198 0.000 1.370 113 N HN 0.110 nan 8.380 nan 0.000 0.481 114 R N 1.838 121.902 120.500 -0.726 0.000 2.513 114 R HA 0.488 4.470 4.340 -0.596 0.000 0.301 114 R C -1.200 174.618 176.300 -0.802 0.000 0.968 114 R CA -0.635 55.132 56.100 -0.555 0.000 0.872 114 R CB 1.486 31.660 30.300 -0.209 0.000 1.177 114 R HN 0.516 nan 8.270 nan 0.000 0.444 115 Y N -0.130 120.010 120.300 -0.266 0.000 2.477 115 Y HA 0.396 4.588 4.550 -0.597 0.000 0.347 115 Y C 0.037 175.842 175.900 -0.160 0.000 0.981 115 Y CA -0.972 57.002 58.100 -0.210 0.000 1.033 115 Y CB 2.652 40.949 38.460 -0.271 0.000 1.245 115 Y HN 0.367 nan 8.280 nan 0.000 0.455 116 T N 3.613 118.207 114.554 0.065 0.000 2.779 116 T HA 0.476 4.469 4.350 -0.596 0.000 0.280 116 T C -0.534 174.177 174.700 0.019 0.000 0.987 116 T CA -0.664 61.453 62.100 0.028 0.000 0.966 116 T CB 0.217 69.149 68.868 0.106 0.000 0.933 116 T HN 0.201 nan 8.240 nan 0.000 0.442 117 F N 1.293 121.262 119.950 0.031 0.000 2.485 117 F HA 0.390 4.561 4.527 -0.594 0.000 0.327 117 F C 1.692 177.415 175.800 -0.129 0.000 1.203 117 F CA -0.995 56.881 58.000 -0.207 0.000 1.295 117 F CB 0.229 38.633 39.000 -0.992 0.000 1.191 117 F HN 0.681 nan 8.300 nan 0.000 0.588 118 A N 1.850 124.748 122.820 0.129 0.000 2.066 118 A HA 0.030 3.992 4.320 -0.596 0.000 0.218 118 A C 0.381 177.929 177.584 -0.059 0.000 1.157 118 A CA 0.583 52.627 52.037 0.012 0.000 0.670 118 A CB -1.161 17.919 19.000 0.135 0.000 0.804 118 A HN 0.531 nan 8.150 nan 0.000 0.453 119 F N -2.067 117.985 119.950 0.170 0.000 2.425 119 F HA 0.749 4.915 4.527 -0.601 0.000 0.331 119 F C 0.633 176.633 175.800 0.334 0.000 1.085 119 F CA -1.314 56.784 58.000 0.162 0.000 1.028 119 F CB 0.347 39.409 39.000 0.103 0.000 1.177 119 F HN 0.028 nan 8.300 nan 0.000 0.487 120 G N 0.133 109.173 108.800 0.399 0.000 2.621 120 G HA2 0.411 4.013 3.960 -0.596 0.000 0.271 120 G HA3 0.411 4.013 3.960 -0.596 0.000 0.271 120 G C 0.508 175.488 174.900 0.133 0.000 1.236 120 G CA -0.604 44.690 45.100 0.324 0.000 0.958 120 G HN 1.154 nan 8.290 nan 0.000 0.512 121 G N -0.350 108.314 108.800 -0.226 0.000 3.393 121 G HA2 0.098 3.700 3.960 -0.596 0.000 0.255 121 G HA3 0.098 3.700 3.960 -0.596 0.000 0.255 121 G C 0.529 175.141 174.900 -0.480 0.000 1.097 121 G CA -0.426 44.053 45.100 -1.036 0.000 0.780 121 G HN 0.690 nan 8.290 nan 0.000 0.540 122 N N 0.313 118.954 118.700 -0.098 0.000 2.374 122 N HA -0.085 4.298 4.740 -0.596 0.000 0.241 122 N C 0.563 176.034 175.510 -0.065 0.000 1.262 122 N CA -0.232 52.786 53.050 -0.054 0.000 0.880 122 N CB 0.870 39.384 38.487 0.045 0.000 1.105 122 N HN 0.025 nan 8.380 nan 0.000 0.438 123 Y N 0.551 120.849 120.300 -0.003 0.000 2.114 123 Y HA -0.257 4.298 4.550 0.009 0.000 0.282 123 Y C 2.259 178.152 175.900 -0.011 0.000 1.165 123 Y CA 2.053 60.144 58.100 -0.015 0.000 1.148 123 Y CB -0.687 37.778 38.460 0.008 0.000 0.972 123 Y HN 0.688 nan 8.280 nan 0.000 0.504 124 D N -0.176 120.327 120.400 0.172 0.000 2.117 124 D HA -0.195 4.088 4.640 -0.596 0.000 0.197 124 D C 2.164 178.498 176.300 0.057 0.000 0.987 124 D CA 1.446 55.505 54.000 0.097 0.000 0.829 124 D CB -0.573 40.275 40.800 0.081 0.000 0.961 124 D HN 0.129 nan 8.370 nan 0.000 0.460 125 R N -0.071 120.460 120.500 0.053 0.000 2.070 125 R HA -0.024 3.958 4.340 -0.596 0.000 0.233 125 R C 2.286 178.573 176.300 -0.022 0.000 1.137 125 R CA 0.813 56.929 56.100 0.028 0.000 0.945 125 R CB -0.996 29.350 30.300 0.077 0.000 0.845 125 R HN 0.179 nan 8.270 nan 0.000 0.430 126 L N 1.233 122.456 121.223 0.000 0.000 2.079 126 L HA -0.144 3.838 4.340 -0.596 0.000 0.210 126 L C 2.026 178.890 176.870 -0.011 0.000 1.081 126 L CA 1.837 56.673 54.840 -0.006 0.000 0.752 126 L CB -0.758 41.338 42.059 0.061 0.000 0.896 126 L HN 0.340 nan 8.230 nan 0.000 0.433 127 E N -1.215 118.995 120.200 0.016 0.000 2.047 127 E HA -0.238 3.755 4.350 -0.596 0.000 0.191 127 E C 2.145 178.728 176.600 -0.029 0.000 0.987 127 E CA 1.039 57.438 56.400 -0.002 0.000 0.799 127 E CB -0.132 29.573 29.700 0.009 0.000 0.752 127 E HN 0.585 nan 8.360 nan 0.000 0.449 128 Q N 0.445 120.226 119.800 -0.032 0.000 2.135 128 Q HA -0.154 3.829 4.340 -0.596 0.000 0.204 128 Q C 2.291 178.243 176.000 -0.080 0.000 0.981 128 Q CA 1.060 56.835 55.803 -0.046 0.000 0.856 128 Q CB -0.072 28.644 28.738 -0.037 0.000 0.902 128 Q HN 0.299 nan 8.270 nan 0.000 0.425 129 L N -0.244 120.903 121.223 -0.128 0.000 2.072 129 L HA -0.109 3.874 4.340 -0.596 0.000 0.205 129 L C 2.417 179.209 176.870 -0.130 0.000 1.079 129 L CA 0.843 55.572 54.840 -0.186 0.000 0.752 129 L CB -0.461 41.390 42.059 -0.347 0.000 0.906 129 L HN 0.197 nan 8.230 nan 0.000 0.436 130 A N -0.352 122.412 122.820 -0.093 0.000 2.015 130 A HA 0.064 4.026 4.320 -0.596 0.000 0.219 130 A C 1.839 179.390 177.584 -0.054 0.000 1.163 130 A CA 1.083 53.079 52.037 -0.067 0.000 0.646 130 A CB -0.706 18.268 19.000 -0.042 0.000 0.806 130 A HN 0.551 nan 8.150 nan 0.000 0.448 131 G N -1.399 107.371 108.800 -0.051 0.000 2.160 131 G HA2 -0.224 3.378 3.960 -0.596 0.000 0.251 131 G HA3 -0.224 3.378 3.960 -0.596 0.000 0.251 131 G C -0.204 174.676 174.900 -0.032 0.000 1.008 131 G CA 0.320 45.397 45.100 -0.039 0.000 0.724 131 G HN 0.576 nan 8.290 nan 0.000 0.514 132 N N -0.767 117.914 118.700 -0.032 0.000 2.371 132 N HA 0.388 4.770 4.740 -0.596 0.000 0.280 132 N C 0.155 175.645 175.510 -0.032 0.000 1.084 132 N CA -0.670 52.362 53.050 -0.030 0.000 0.892 132 N CB 1.663 40.132 38.487 -0.031 0.000 1.653 132 N HN 0.130 nan 8.380 nan 0.000 0.480 133 L N 1.814 123.016 121.223 -0.035 0.000 2.464 133 L HA 0.281 4.264 4.340 -0.596 0.000 0.264 133 L C 2.163 178.994 176.870 -0.065 0.000 1.199 133 L CA -0.258 54.554 54.840 -0.046 0.000 0.818 133 L CB 0.700 42.734 42.059 -0.042 0.000 1.102 133 L HN 0.449 nan 8.230 nan 0.000 0.473 134 R N 0.786 121.223 120.500 -0.106 0.000 2.133 134 R HA -0.211 3.771 4.340 -0.596 0.000 0.247 134 R C 1.905 178.148 176.300 -0.096 0.000 1.151 134 R CA 2.055 58.071 56.100 -0.140 0.000 0.971 134 R CB -0.206 29.941 30.300 -0.255 0.000 0.866 134 R HN 0.744 nan 8.270 nan 0.000 0.447 135 E N -0.069 120.084 120.200 -0.078 0.000 2.472 135 E HA -0.157 3.836 4.350 -0.596 0.000 0.200 135 E C 0.306 176.881 176.600 -0.042 0.000 1.046 135 E CA 1.196 57.563 56.400 -0.055 0.000 0.871 135 E CB -0.100 29.573 29.700 -0.045 0.000 0.806 135 E HN 0.454 nan 8.360 nan 0.000 0.533 136 N N 0.205 118.880 118.700 -0.042 0.000 2.204 136 N HA 0.279 4.662 4.740 -0.596 0.000 0.219 136 N C -0.851 174.639 175.510 -0.032 0.000 1.151 136 N CA -0.201 52.829 53.050 -0.033 0.000 0.867 136 N CB 0.866 39.335 38.487 -0.029 0.000 1.043 136 N HN 0.073 nan 8.380 nan 0.000 0.516 137 I N 1.217 121.765 120.570 -0.038 0.000 2.382 137 I HA 0.160 3.972 4.170 -0.596 0.000 0.286 137 I C -0.152 175.947 176.117 -0.029 0.000 1.002 137 I CA -0.647 60.633 61.300 -0.032 0.000 1.135 137 I CB 1.478 39.458 38.000 -0.034 0.000 1.288 137 I HN -0.009 nan 8.210 nan 0.000 0.448 138 E N 6.272 126.458 120.200 -0.023 0.000 2.392 138 E HA 0.346 4.338 4.350 -0.596 0.000 0.264 138 E C -0.846 175.743 176.600 -0.018 0.000 1.024 138 E CA -0.032 56.355 56.400 -0.020 0.000 0.903 138 E CB 1.030 30.721 29.700 -0.016 0.000 0.963 138 E HN 0.421 nan 8.360 nan 0.000 0.432 139 L N 1.226 122.436 121.223 -0.021 0.000 2.319 139 L HA 0.794 4.776 4.340 -0.596 0.000 0.267 139 L C 0.480 177.331 176.870 -0.031 0.000 1.011 139 L CA -0.627 54.200 54.840 -0.022 0.000 0.818 139 L CB 1.952 43.996 42.059 -0.026 0.000 1.316 139 L HN 0.808 nan 8.230 nan 0.000 0.432 140 G N 0.667 109.442 108.800 -0.041 0.000 2.357 140 G HA2 -0.142 3.460 3.960 -0.596 0.000 0.289 140 G HA3 -0.142 3.460 3.960 -0.596 0.000 0.289 140 G C -0.408 174.472 174.900 -0.033 0.000 1.302 140 G CA -0.162 44.907 45.100 -0.053 0.000 0.936 140 G HN 0.555 nan 8.290 nan 0.000 0.513 141 N N -0.485 118.200 118.700 -0.025 0.000 2.216 141 N HA 0.048 4.430 4.740 -0.596 0.000 0.183 141 N C 2.410 177.931 175.510 0.019 0.000 1.017 141 N CA 2.732 55.791 53.050 0.014 0.000 0.861 141 N CB -0.378 38.117 38.487 0.013 0.000 0.986 141 N HN 0.856 nan 8.380 nan 0.000 0.428 142 G N 0.880 109.682 108.800 0.003 0.000 2.480 142 G HA2 -0.176 3.426 3.960 -0.596 0.000 0.216 142 G HA3 -0.176 3.426 3.960 -0.596 0.000 0.216 142 G C -0.683 174.225 174.900 0.014 0.000 1.200 142 G CA 0.717 45.820 45.100 0.006 0.000 0.782 142 G HN 0.342 nan 8.290 nan 0.000 0.554 143 P HA -0.099 nan 4.420 nan 0.000 0.216 143 P C 2.021 179.333 177.300 0.021 0.000 1.153 143 P CA 0.679 63.785 63.100 0.009 0.000 0.858 143 P CB -0.107 31.594 31.700 0.001 0.000 0.789 144 L N 0.423 121.667 121.223 0.036 0.000 2.056 144 L HA -0.144 3.838 4.340 -0.596 0.000 0.207 144 L C 2.278 179.184 176.870 0.060 0.000 1.078 144 L CA 1.903 56.781 54.840 0.064 0.000 0.749 144 L CB -1.460 40.663 42.059 0.107 0.000 0.901 144 L HN -0.023 nan 8.230 nan 0.000 0.433 145 E N -0.446 119.786 120.200 0.054 0.000 2.077 145 E HA -0.283 3.709 4.350 -0.596 0.000 0.193 145 E C 1.899 178.523 176.600 0.040 0.000 0.989 145 E CA 1.658 58.086 56.400 0.047 0.000 0.800 145 E CB -0.174 29.558 29.700 0.053 0.000 0.746 145 E HN 0.696 nan 8.360 nan 0.000 0.452 146 E N 0.261 120.482 120.200 0.035 0.000 2.106 146 E HA -0.158 3.835 4.350 -0.596 0.000 0.192 146 E C 2.032 178.641 176.600 0.015 0.000 0.984 146 E CA 1.036 57.455 56.400 0.031 0.000 0.806 146 E CB -0.130 29.581 29.700 0.019 0.000 0.750 146 E HN 0.413 nan 8.360 nan 0.000 0.458 147 A N 1.041 123.862 122.820 0.001 0.000 1.877 147 A HA -0.184 3.779 4.320 -0.596 0.000 0.216 147 A C 2.179 179.734 177.584 -0.049 0.000 1.186 147 A CA 1.169 53.185 52.037 -0.035 0.000 0.620 147 A CB -0.618 18.374 19.000 -0.015 0.000 0.822 147 A HN 0.150 nan 8.150 nan 0.000 0.443 148 I N -0.785 119.777 120.570 -0.012 0.000 2.226 148 I HA -0.227 3.585 4.170 -0.596 0.000 0.245 148 I C 2.827 178.941 176.117 -0.005 0.000 1.100 148 I CA 1.525 62.816 61.300 -0.015 0.000 1.374 148 I CB -0.261 37.736 38.000 -0.006 0.000 1.057 148 I HN 0.382 nan 8.210 nan 0.000 0.413 149 S N 0.319 116.031 115.700 0.021 0.000 2.368 149 S HA -0.175 3.937 4.470 -0.596 0.000 0.225 149 S C 2.214 176.926 174.600 0.186 0.000 1.030 149 S CA 1.424 59.678 58.200 0.090 0.000 0.999 149 S CB -0.215 63.071 63.200 0.145 0.000 0.844 149 S HN 0.482 nan 8.310 nan 0.000 0.459 150 A N 1.088 123.972 122.820 0.106 0.000 1.877 150 A HA -0.001 3.961 4.320 -0.596 0.000 0.216 150 A C 2.066 179.669 177.584 0.032 0.000 1.186 150 A CA 1.482 53.567 52.037 0.080 0.000 0.620 150 A CB -0.843 18.137 19.000 -0.035 0.000 0.822 150 A HN 0.500 nan 8.150 nan 0.000 0.443 151 L N -1.959 119.204 121.223 -0.101 0.000 2.046 151 L HA -0.161 3.821 4.340 -0.596 0.000 0.208 151 L C 2.400 179.353 176.870 0.139 0.000 1.077 151 L CA 1.895 56.625 54.840 -0.182 0.000 0.747 151 L CB -1.045 40.720 42.059 -0.490 0.000 0.896 151 L HN 0.577 nan 8.230 nan 0.000 0.432 152 Y N -1.188 119.089 120.300 -0.037 0.000 2.165 152 Y HA -0.309 3.882 4.550 -0.598 0.000 0.286 152 Y C 2.028 177.844 175.900 -0.140 0.000 1.155 152 Y CA 1.679 59.706 58.100 -0.122 0.000 1.164 152 Y CB -0.308 37.934 38.460 -0.364 0.000 0.978 152 Y HN 0.188 nan 8.280 nan 0.000 0.513 153 Y N -1.931 118.422 120.300 0.088 0.000 2.490 153 Y HA -0.034 4.157 4.550 -0.598 0.000 0.281 153 Y C 1.864 177.761 175.900 -0.005 0.000 1.174 153 Y CA -0.026 58.066 58.100 -0.012 0.000 1.295 153 Y CB -0.930 37.561 38.460 0.051 0.000 1.062 153 Y HN 0.243 nan 8.280 nan 0.000 0.522 154 Y N 1.096 121.417 120.300 0.036 0.000 2.165 154 Y HA -0.307 3.890 4.550 -0.589 0.000 0.286 154 Y C 2.639 178.515 175.900 -0.041 0.000 1.155 154 Y CA 1.662 59.739 58.100 -0.038 0.000 1.164 154 Y CB -0.547 37.834 38.460 -0.132 0.000 0.978 154 Y HN 0.156 nan 8.280 nan 0.000 0.513 155 S N -1.635 114.020 115.700 -0.074 0.000 2.447 155 S HA -0.133 3.979 4.470 -0.596 0.000 0.233 155 S C 1.614 176.142 174.600 -0.120 0.000 1.006 155 S CA 1.289 59.455 58.200 -0.056 0.000 0.957 155 S CB -1.153 62.118 63.200 0.118 0.000 0.773 155 S HN 0.593 nan 8.310 nan 0.000 0.507 156 T N -3.187 111.310 114.554 -0.094 0.000 3.122 156 T HA 0.555 4.547 4.350 -0.596 0.000 0.250 156 T C 1.435 176.086 174.700 -0.081 0.000 1.067 156 T CA 0.355 62.419 62.100 -0.060 0.000 0.966 156 T CB -0.027 68.841 68.868 0.000 0.000 1.002 156 T HN 1.130 nan 8.240 nan 0.000 0.542 157 G N 0.472 109.179 108.800 -0.155 0.000 2.159 157 G HA2 -0.178 3.424 3.960 -0.596 0.000 0.256 157 G HA3 -0.178 3.424 3.960 -0.596 0.000 0.256 157 G C 0.896 175.745 174.900 -0.086 0.000 0.977 157 G CA -0.085 44.925 45.100 -0.151 0.000 0.652 157 G HN 0.935 nan 8.290 nan 0.000 0.531 158 G N -0.920 107.852 108.800 -0.047 0.000 3.042 158 G HA2 0.406 4.008 3.960 -0.596 0.000 0.212 158 G HA3 0.406 4.008 3.960 -0.596 0.000 0.212 158 G C 0.455 175.355 174.900 0.000 0.000 1.166 158 G CA 1.202 46.276 45.100 -0.043 0.000 0.767 158 G HN 0.670 nan 8.290 nan 0.000 0.546 159 T N 2.054 116.644 114.554 0.060 0.000 2.791 159 T HA 0.367 4.360 4.350 -0.596 0.000 0.288 159 T C -0.340 174.439 174.700 0.131 0.000 0.999 159 T CA -0.579 61.588 62.100 0.111 0.000 0.952 159 T CB 1.919 70.904 68.868 0.195 0.000 0.938 159 T HN 0.006 nan 8.240 nan 0.000 0.444 160 Q N 2.032 121.869 119.800 0.063 0.000 2.432 160 Q HA 0.123 4.106 4.340 -0.596 0.000 0.264 160 Q C 1.247 177.283 176.000 0.060 0.000 1.035 160 Q CA -0.389 55.447 55.803 0.055 0.000 0.908 160 Q CB 0.690 29.434 28.738 0.011 0.000 1.280 160 Q HN 0.521 nan 8.270 nan 0.000 0.455 161 L N 3.964 125.220 121.223 0.056 0.000 2.046 161 L HA -0.096 3.887 4.340 -0.596 0.000 0.208 161 L C -0.995 175.806 176.870 -0.114 0.000 1.077 161 L CA 1.914 56.741 54.840 -0.021 0.000 0.747 161 L CB -1.414 40.632 42.059 -0.022 0.000 0.896 161 L HN 0.523 nan 8.230 nan 0.000 0.432 162 P HA -0.134 nan 4.420 nan 0.000 0.214 162 P C 1.612 178.855 177.300 -0.095 0.000 1.163 162 P CA 1.969 65.013 63.100 -0.095 0.000 0.883 162 P CB -0.211 31.450 31.700 -0.065 0.000 0.788 163 T N -0.090 114.417 114.554 -0.078 0.000 2.759 163 T HA -0.167 3.826 4.350 -0.596 0.000 0.269 163 T C 1.702 176.309 174.700 -0.155 0.000 1.042 163 T CA 1.040 63.090 62.100 -0.085 0.000 1.140 163 T CB -0.910 67.928 68.868 -0.050 0.000 0.864 163 T HN -0.006 nan 8.240 nan 0.000 0.455 164 L N 1.230 122.324 121.223 -0.215 0.000 2.017 164 L HA 0.064 4.046 4.340 -0.596 0.000 0.208 164 L C 2.637 179.248 176.870 -0.432 0.000 1.073 164 L CA 1.861 56.435 54.840 -0.444 0.000 0.745 164 L CB -0.980 40.741 42.059 -0.562 0.000 0.894 164 L HN 0.220 nan 8.230 nan 0.000 0.432 165 A N -0.072 122.636 122.820 -0.187 0.000 1.865 165 A HA -0.226 3.737 4.320 -0.596 0.000 0.217 165 A C 2.276 179.869 177.584 0.015 0.000 1.191 165 A CA 2.182 54.220 52.037 0.002 0.000 0.623 165 A CB -0.985 17.975 19.000 -0.067 0.000 0.826 165 A HN 0.492 nan 8.150 nan 0.000 0.444 166 I N 0.169 120.711 120.570 -0.047 0.000 2.145 166 I HA -0.326 3.486 4.170 -0.596 0.000 0.244 166 I C 2.683 178.785 176.117 -0.025 0.000 1.075 166 I CA 1.895 63.177 61.300 -0.029 0.000 1.332 166 I CB -0.479 37.493 38.000 -0.046 0.000 1.033 166 I HN 0.297 nan 8.210 nan 0.000 0.410 167 S N 0.542 116.178 115.700 -0.106 0.000 2.368 167 S HA -0.121 3.991 4.470 -0.596 0.000 0.224 167 S C 1.812 176.391 174.600 -0.035 0.000 1.029 167 S CA 1.169 59.293 58.200 -0.126 0.000 0.988 167 S CB -0.394 62.650 63.200 -0.261 0.000 0.838 167 S HN 0.228 nan 8.310 nan 0.000 0.462 168 F N 1.814 121.760 119.950 -0.007 0.000 2.095 168 F HA -0.051 4.109 4.527 -0.613 0.000 0.298 168 F C 2.123 177.965 175.800 0.070 0.000 1.104 168 F CA 0.171 58.203 58.000 0.054 0.000 1.232 168 F CB -1.068 38.026 39.000 0.158 0.000 0.987 168 F HN 0.132 nan 8.300 nan 0.000 0.475 169 I N -0.350 120.379 120.570 0.266 0.000 2.194 169 I HA -0.338 3.474 4.170 -0.596 0.000 0.246 169 I C 2.344 178.552 176.117 0.151 0.000 1.093 169 I CA 1.407 62.833 61.300 0.210 0.000 1.355 169 I CB -0.509 37.564 38.000 0.121 0.000 1.046 169 I HN 0.080 nan 8.210 nan 0.000 0.413 170 I N -0.206 120.425 120.570 0.102 0.000 2.142 170 I HA -0.325 3.487 4.170 -0.596 0.000 0.240 170 I C 2.661 178.842 176.117 0.106 0.000 1.078 170 I CA 1.296 62.640 61.300 0.075 0.000 1.343 170 I CB -0.448 37.578 38.000 0.043 0.000 1.046 170 I HN 0.332 nan 8.210 nan 0.000 0.405 171 C N 0.708 120.086 119.300 0.131 0.000 2.413 171 C HA -0.148 3.955 4.460 -0.596 0.000 0.276 171 C C 2.742 177.821 174.990 0.149 0.000 1.248 171 C CA 0.639 59.747 59.018 0.151 0.000 1.742 171 C CB -0.904 26.940 27.740 0.174 0.000 2.017 171 C HN 0.438 nan 8.230 nan 0.000 0.481 172 I N 0.437 121.099 120.570 0.153 0.000 2.286 172 I HA -0.265 3.547 4.170 -0.596 0.000 0.248 172 I C 2.652 178.844 176.117 0.124 0.000 1.115 172 I CA 1.589 62.954 61.300 0.108 0.000 1.392 172 I CB -0.483 37.569 38.000 0.088 0.000 1.065 172 I HN 0.503 nan 8.210 nan 0.000 0.418 173 Q N -0.146 119.744 119.800 0.151 0.000 2.163 173 Q HA -0.024 3.958 4.340 -0.596 0.000 0.198 173 Q C 2.227 178.291 176.000 0.107 0.000 0.954 173 Q CA 1.063 56.942 55.803 0.127 0.000 0.851 173 Q CB -0.001 28.787 28.738 0.082 0.000 0.928 173 Q HN 0.506 nan 8.270 nan 0.000 0.459 174 M N -0.256 119.412 119.600 0.114 0.000 2.562 174 M HA -0.003 4.120 4.480 -0.596 0.000 0.257 174 M C 1.410 177.827 176.300 0.195 0.000 1.099 174 M CA 1.058 56.447 55.300 0.149 0.000 1.099 174 M CB 0.250 32.925 32.600 0.124 0.000 1.427 174 M HN 0.214 nan 8.290 nan 0.000 0.489 175 I N -2.137 118.505 120.570 0.120 0.000 3.632 175 I HA -0.016 3.797 4.170 -0.596 0.000 0.246 175 I C 2.113 178.201 176.117 -0.048 0.000 1.125 175 I CA 0.248 61.570 61.300 0.038 0.000 1.519 175 I CB -0.205 37.867 38.000 0.120 0.000 1.555 175 I HN -0.029 nan 8.210 nan 0.000 0.452 176 S N 0.883 116.568 115.700 -0.024 0.000 2.355 176 S HA -0.106 4.006 4.470 -0.596 0.000 0.222 176 S C 1.766 176.293 174.600 -0.121 0.000 1.031 176 S CA 1.182 59.328 58.200 -0.090 0.000 0.993 176 S CB -0.223 62.920 63.200 -0.095 0.000 0.859 176 S HN 0.343 nan 8.310 nan 0.000 0.453 177 E N 1.712 121.900 120.200 -0.020 0.000 2.150 177 E HA 0.012 4.004 4.350 -0.596 0.000 0.193 177 E C 2.273 178.936 176.600 0.105 0.000 0.985 177 E CA 0.972 57.407 56.400 0.059 0.000 0.814 177 E CB -0.415 29.378 29.700 0.155 0.000 0.752 177 E HN 0.509 nan 8.360 nan 0.000 0.466 178 A N 1.462 124.319 122.820 0.061 0.000 1.968 178 A HA 0.037 3.999 4.320 -0.596 0.000 0.217 178 A C 2.383 179.944 177.584 -0.038 0.000 1.169 178 A CA 1.549 53.624 52.037 0.063 0.000 0.638 178 A CB -0.339 18.721 19.000 0.100 0.000 0.812 178 A HN 0.246 nan 8.150 nan 0.000 0.446 179 A N -0.299 122.445 122.820 -0.126 0.000 1.968 179 A HA -0.073 3.889 4.320 -0.596 0.000 0.217 179 A C 2.211 179.692 177.584 -0.172 0.000 1.169 179 A CA 1.281 53.214 52.037 -0.174 0.000 0.638 179 A CB -0.358 18.518 19.000 -0.207 0.000 0.812 179 A HN 0.520 nan 8.150 nan 0.000 0.446 180 R N -2.128 118.222 120.500 -0.251 0.000 2.090 180 R HA 0.061 4.043 4.340 -0.596 0.000 0.228 180 R C -0.709 175.261 176.300 -0.550 0.000 1.110 180 R CA 0.710 56.494 56.100 -0.526 0.000 0.973 180 R CB -0.027 29.663 30.300 -1.017 0.000 0.869 180 R HN 0.472 nan 8.270 nan 0.000 0.440 181 F N -0.247 119.699 119.950 -0.005 0.000 2.539 181 F HA 0.212 4.378 4.527 -0.601 0.000 0.328 181 F C 0.603 176.458 175.800 0.091 0.000 1.148 181 F CA -0.933 57.121 58.000 0.090 0.000 0.940 181 F CB 2.058 41.140 39.000 0.137 0.000 1.194 181 F HN -0.287 nan 8.300 nan 0.000 0.438 182 Q N 1.279 121.228 119.800 0.248 0.000 2.197 182 Q HA -0.247 3.735 4.340 -0.596 0.000 0.207 182 Q C 1.704 177.833 176.000 0.215 0.000 0.984 182 Q CA 1.788 57.698 55.803 0.178 0.000 0.869 182 Q CB -0.366 28.462 28.738 0.150 0.000 0.906 182 Q HN 0.791 nan 8.270 nan 0.000 0.426 183 Y N 0.541 120.951 120.300 0.184 0.000 2.128 183 Y HA -0.205 3.978 4.550 -0.611 0.000 0.284 183 Y C 1.677 177.640 175.900 0.106 0.000 1.154 183 Y CA 1.540 59.718 58.100 0.129 0.000 1.149 183 Y CB -0.014 38.510 38.460 0.107 0.000 0.976 183 Y HN 0.066 nan 8.280 nan 0.000 0.505 184 I N -0.117 120.572 120.570 0.198 0.000 2.500 184 I HA -0.202 3.611 4.170 -0.596 0.000 0.252 184 I C 2.437 178.593 176.117 0.065 0.000 1.142 184 I CA 1.372 62.720 61.300 0.081 0.000 1.451 184 I CB -0.487 37.612 38.000 0.166 0.000 1.093 184 I HN 0.297 nan 8.210 nan 0.000 0.430 185 E N 1.640 121.908 120.200 0.114 0.000 2.070 185 E HA -0.237 3.755 4.350 -0.596 0.000 0.197 185 E C 2.264 178.939 176.600 0.125 0.000 1.004 185 E CA 1.692 58.181 56.400 0.148 0.000 0.805 185 E CB -0.230 29.512 29.700 0.070 0.000 0.744 185 E HN 0.500 nan 8.360 nan 0.000 0.451 186 G N 0.683 109.489 108.800 0.010 0.000 2.408 186 G HA2 -0.234 3.369 3.960 -0.596 0.000 0.217 186 G HA3 -0.234 3.369 3.960 -0.596 0.000 0.217 186 G C 1.424 176.261 174.900 -0.105 0.000 1.150 186 G CA 0.531 45.605 45.100 -0.044 0.000 0.776 186 G HN 0.195 nan 8.290 nan 0.000 0.542 187 E N 0.306 120.385 120.200 -0.202 0.000 2.085 187 E HA -0.115 3.878 4.350 -0.596 0.000 0.194 187 E C 2.622 179.163 176.600 -0.099 0.000 0.994 187 E CA 0.905 57.198 56.400 -0.178 0.000 0.801 187 E CB -0.261 29.313 29.700 -0.209 0.000 0.743 187 E HN 0.310 nan 8.360 nan 0.000 0.453 188 M N 0.078 119.630 119.600 -0.081 0.000 2.200 188 M HA -0.048 4.074 4.480 -0.596 0.000 0.265 188 M C 2.153 178.312 176.300 -0.235 0.000 1.066 188 M CA 1.146 56.331 55.300 -0.191 0.000 1.127 188 M CB -0.921 31.486 32.600 -0.321 0.000 1.379 188 M HN 0.012 nan 8.290 nan 0.000 0.420 189 R N -0.414 120.031 120.500 -0.092 0.000 2.091 189 R HA -0.110 3.873 4.340 -0.596 0.000 0.238 189 R C 2.217 178.476 176.300 -0.068 0.000 1.136 189 R CA 1.906 57.987 56.100 -0.033 0.000 0.959 189 R CB -0.821 29.523 30.300 0.073 0.000 0.856 189 R HN 0.356 nan 8.270 nan 0.000 0.437 190 T N 0.473 115.002 114.554 -0.042 0.000 2.788 190 T HA -0.119 3.873 4.350 -0.596 0.000 0.268 190 T C 1.734 176.461 174.700 0.044 0.000 1.044 190 T CA 1.334 63.444 62.100 0.017 0.000 1.139 190 T CB -0.098 68.817 68.868 0.077 0.000 0.867 190 T HN 0.284 nan 8.240 nan 0.000 0.454 191 R N 0.301 120.795 120.500 -0.010 0.000 2.090 191 R HA 0.087 4.069 4.340 -0.596 0.000 0.228 191 R C 2.391 178.670 176.300 -0.035 0.000 1.110 191 R CA 0.846 56.944 56.100 -0.003 0.000 0.973 191 R CB -0.286 29.987 30.300 -0.045 0.000 0.869 191 R HN 0.297 nan 8.270 nan 0.000 0.440 192 I N 0.923 121.436 120.570 -0.096 0.000 2.142 192 I HA -0.256 3.556 4.170 -0.596 0.000 0.240 192 I C 2.468 178.527 176.117 -0.097 0.000 1.078 192 I CA 1.341 62.587 61.300 -0.090 0.000 1.343 192 I CB -0.829 37.109 38.000 -0.102 0.000 1.046 192 I HN 0.102 nan 8.210 nan 0.000 0.405 193 R N 1.606 122.005 120.500 -0.168 0.000 2.115 193 R HA -0.237 3.745 4.340 -0.596 0.000 0.239 193 R C 1.990 178.071 176.300 -0.366 0.000 1.133 193 R CA 2.102 58.002 56.100 -0.335 0.000 0.935 193 R CB -1.160 28.806 30.300 -0.558 0.000 0.853 193 R HN 0.336 nan 8.270 nan 0.000 0.433 194 Y N 0.322 120.611 120.300 -0.019 0.000 2.471 194 Y HA 0.224 4.414 4.550 -0.600 0.000 0.286 194 Y C 0.507 176.394 175.900 -0.022 0.000 1.188 194 Y CA 0.214 58.303 58.100 -0.019 0.000 1.286 194 Y CB -0.465 37.983 38.460 -0.020 0.000 1.072 194 Y HN 0.249 nan 8.280 nan 0.000 0.517 195 N N 1.402 120.135 118.700 0.054 0.000 2.725 195 N HA -0.245 4.137 4.740 -0.596 0.000 0.251 195 N C -0.789 174.744 175.510 0.038 0.000 1.031 195 N CA 0.418 53.485 53.050 0.027 0.000 0.720 195 N CB -0.705 37.793 38.487 0.018 0.000 0.930 195 N HN 0.397 nan 8.380 nan 0.000 0.543 196 R N 0.342 120.870 120.500 0.047 0.000 2.732 196 R HA 0.555 4.538 4.340 -0.596 0.000 0.278 196 R C -0.085 176.219 176.300 0.007 0.000 0.976 196 R CA -0.763 55.356 56.100 0.032 0.000 0.963 196 R CB 1.371 31.701 30.300 0.051 0.000 1.150 196 R HN 0.157 nan 8.270 nan 0.000 0.478 197 R N 0.706 121.206 120.500 -0.001 0.000 2.439 197 R HA 0.386 4.368 4.340 -0.596 0.000 0.310 197 R C -0.988 175.305 176.300 -0.012 0.000 0.955 197 R CA -0.572 55.522 56.100 -0.009 0.000 0.853 197 R CB 1.917 32.212 30.300 -0.009 0.000 1.171 197 R HN 0.816 nan 8.270 nan 0.000 0.449 198 S N 0.648 116.339 115.700 -0.016 0.000 2.537 198 S HA 0.654 4.766 4.470 -0.596 0.000 0.271 198 S C -0.525 174.062 174.600 -0.022 0.000 1.148 198 S CA -1.110 57.080 58.200 -0.017 0.000 0.868 198 S CB 1.715 64.906 63.200 -0.016 0.000 1.115 198 S HN 0.668 nan 8.310 nan 0.000 0.461 199 A N 2.584 125.391 122.820 -0.023 0.000 2.448 199 A HA 0.663 4.626 4.320 -0.596 0.000 0.239 199 A C -2.243 175.325 177.584 -0.027 0.000 1.080 199 A CA -1.068 50.952 52.037 -0.028 0.000 0.779 199 A CB -0.791 18.191 19.000 -0.030 0.000 1.026 199 A HN 0.713 nan 8.150 nan 0.000 0.499 200 P HA 0.230 nan 4.420 nan 0.000 0.279 200 P C -1.020 176.269 177.300 -0.018 0.000 1.239 200 P CA -0.282 62.802 63.100 -0.025 0.000 0.789 200 P CB 0.837 32.514 31.700 -0.039 0.000 0.933 201 D N 3.125 123.527 120.400 0.004 0.000 2.411 201 D HA 0.160 4.443 4.640 -0.596 0.000 0.251 201 D C -1.953 174.356 176.300 0.016 0.000 1.201 201 D CA -2.155 51.852 54.000 0.012 0.000 0.996 201 D CB -0.702 40.114 40.800 0.028 0.000 1.101 201 D HN 0.084 nan 8.370 nan 0.000 0.504 202 P HA -0.128 nan 4.420 nan 0.000 0.221 202 P C 1.333 178.642 177.300 0.015 0.000 1.145 202 P CA 1.711 64.816 63.100 0.008 0.000 0.795 202 P CB -0.078 31.629 31.700 0.012 0.000 0.775 203 S N -1.506 114.220 115.700 0.044 0.000 2.383 203 S HA -0.106 4.006 4.470 -0.596 0.000 0.227 203 S C 1.919 176.528 174.600 0.015 0.000 1.026 203 S CA 1.275 59.495 58.200 0.033 0.000 0.981 203 S CB -1.600 61.638 63.200 0.064 0.000 0.818 203 S HN -0.019 nan 8.310 nan 0.000 0.472 204 V N 2.329 122.292 119.914 0.081 0.000 2.283 204 V HA -0.067 3.695 4.120 -0.596 0.000 0.243 204 V C 2.615 178.680 176.094 -0.048 0.000 1.039 204 V CA 1.362 63.694 62.300 0.054 0.000 1.016 204 V CB -0.677 31.180 31.823 0.058 0.000 0.650 204 V HN 0.444 nan 8.190 nan 0.000 0.449 205 I N 0.433 120.976 120.570 -0.046 0.000 2.163 205 I HA -0.248 3.564 4.170 -0.596 0.000 0.243 205 I C 2.511 178.594 176.117 -0.057 0.000 1.085 205 I CA 2.124 63.382 61.300 -0.070 0.000 1.347 205 I CB -1.466 36.494 38.000 -0.065 0.000 1.044 205 I HN 0.335 nan 8.210 nan 0.000 0.408 206 T N 1.458 115.979 114.554 -0.055 0.000 2.915 206 T HA -0.039 3.953 4.350 -0.596 0.000 0.269 206 T C 2.103 176.753 174.700 -0.083 0.000 1.071 206 T CA 0.777 62.845 62.100 -0.053 0.000 1.132 206 T CB -0.143 68.692 68.868 -0.055 0.000 0.878 206 T HN 0.213 nan 8.240 nan 0.000 0.479 207 L N 0.510 121.629 121.223 -0.173 0.000 2.056 207 L HA -0.059 3.924 4.340 -0.596 0.000 0.207 207 L C 2.675 179.398 176.870 -0.244 0.000 1.078 207 L CA 1.357 55.982 54.840 -0.358 0.000 0.749 207 L CB -0.422 41.192 42.059 -0.741 0.000 0.901 207 L HN 0.297 nan 8.230 nan 0.000 0.433 208 E N 0.046 120.170 120.200 -0.127 0.000 2.058 208 E HA -0.225 3.767 4.350 -0.596 0.000 0.194 208 E C 1.833 178.584 176.600 0.253 0.000 0.997 208 E CA 1.335 57.816 56.400 0.135 0.000 0.801 208 E CB -0.115 29.661 29.700 0.126 0.000 0.746 208 E HN 0.446 nan 8.360 nan 0.000 0.450 209 N N 0.215 119.008 118.700 0.154 0.000 2.309 209 N HA -0.084 4.298 4.740 -0.596 0.000 0.182 209 N C 1.413 177.024 175.510 0.168 0.000 1.018 209 N CA 1.269 54.418 53.050 0.164 0.000 0.876 209 N CB 0.078 38.616 38.487 0.085 0.000 0.972 209 N HN 0.099 nan 8.380 nan 0.000 0.434 210 S N -1.857 113.943 115.700 0.166 0.000 2.602 210 S HA 0.088 4.201 4.470 -0.596 0.000 0.240 210 S C 1.249 175.996 174.600 0.244 0.000 0.992 210 S CA -0.778 57.502 58.200 0.134 0.000 0.971 210 S CB -0.418 62.803 63.200 0.036 0.000 0.855 210 S HN 0.391 nan 8.310 nan 0.000 0.481 211 W N 3.037 124.465 121.300 0.213 0.000 2.338 211 W HA 0.070 4.386 4.660 -0.574 0.000 0.304 211 W C 2.042 178.617 176.519 0.093 0.000 1.212 211 W CA 1.712 59.225 57.345 0.280 0.000 1.264 211 W CB -0.871 28.792 29.460 0.337 0.000 1.142 211 W HN 0.350 nan 8.180 nan 0.000 0.512 212 G N 0.233 109.054 108.800 0.035 0.000 2.421 212 G HA2 -0.327 3.275 3.960 -0.596 0.000 0.216 212 G HA3 -0.327 3.275 3.960 -0.596 0.000 0.216 212 G C 1.658 176.430 174.900 -0.213 0.000 1.171 212 G CA 1.163 46.139 45.100 -0.207 0.000 0.775 212 G HN 0.329 nan 8.290 nan 0.000 0.543 213 R N -0.025 120.408 120.500 -0.112 0.000 2.081 213 R HA 0.069 4.051 4.340 -0.596 0.000 0.235 213 R C 2.528 178.691 176.300 -0.227 0.000 1.131 213 R CA 1.030 57.041 56.100 -0.148 0.000 0.960 213 R CB -0.347 29.892 30.300 -0.103 0.000 0.856 213 R HN 0.398 nan 8.270 nan 0.000 0.436 214 L N 0.144 121.253 121.223 -0.189 0.000 2.141 214 L HA -0.111 3.871 4.340 -0.596 0.000 0.209 214 L C 2.457 179.159 176.870 -0.280 0.000 1.094 214 L CA 1.082 55.786 54.840 -0.226 0.000 0.763 214 L CB -0.254 41.796 42.059 -0.014 0.000 0.908 214 L HN 0.209 nan 8.230 nan 0.000 0.437 215 S N -0.713 114.773 115.700 -0.357 0.000 2.356 215 S HA -0.176 3.937 4.470 -0.596 0.000 0.223 215 S C 2.018 176.442 174.600 -0.294 0.000 1.032 215 S CA 1.873 59.841 58.200 -0.385 0.000 1.005 215 S CB -0.284 62.556 63.200 -0.599 0.000 0.867 215 S HN 0.440 nan 8.310 nan 0.000 0.449 216 T N 2.421 116.805 114.554 -0.284 0.000 2.674 216 T HA -0.053 3.939 4.350 -0.596 0.000 0.265 216 T C 2.164 176.723 174.700 -0.235 0.000 1.039 216 T CA 1.324 63.285 62.100 -0.231 0.000 1.150 216 T CB -0.567 68.182 68.868 -0.198 0.000 0.864 216 T HN 0.458 nan 8.240 nan 0.000 0.427 217 A N 0.905 123.522 122.820 -0.338 0.000 1.902 217 A HA -0.013 3.949 4.320 -0.596 0.000 0.217 217 A C 2.298 179.687 177.584 -0.326 0.000 1.181 217 A CA 1.199 52.962 52.037 -0.457 0.000 0.623 217 A CB -0.802 17.649 19.000 -0.915 0.000 0.818 217 A HN 0.518 nan 8.150 nan 0.000 0.443 218 I N -0.679 119.735 120.570 -0.259 0.000 2.142 218 I HA -0.329 3.483 4.170 -0.596 0.000 0.240 218 I C 2.789 178.915 176.117 0.016 0.000 1.078 218 I CA 1.753 63.046 61.300 -0.012 0.000 1.343 218 I CB -0.416 37.602 38.000 0.030 0.000 1.046 218 I HN 0.407 nan 8.210 nan 0.000 0.405 219 Q N 0.279 120.058 119.800 -0.036 0.000 2.167 219 Q HA -0.180 3.803 4.340 -0.596 0.000 0.202 219 Q C 1.544 177.543 176.000 -0.001 0.000 0.970 219 Q CA 1.132 56.926 55.803 -0.015 0.000 0.855 219 Q CB 0.014 28.673 28.738 -0.132 0.000 0.911 219 Q HN 0.534 nan 8.270 nan 0.000 0.438 220 E N 0.668 120.844 120.200 -0.040 0.000 2.479 220 E HA 0.015 4.007 4.350 -0.596 0.000 0.193 220 E C 0.130 176.740 176.600 0.016 0.000 1.049 220 E CA -0.094 56.292 56.400 -0.022 0.000 0.870 220 E CB 0.388 30.054 29.700 -0.058 0.000 0.944 220 E HN 0.200 nan 8.360 nan 0.000 0.492 221 S N 1.138 116.858 115.700 0.033 0.000 2.584 221 S HA 0.034 4.146 4.470 -0.596 0.000 0.270 221 S C 0.240 174.863 174.600 0.038 0.000 1.346 221 S CA -0.745 57.477 58.200 0.036 0.000 1.018 221 S CB 0.859 64.026 63.200 -0.055 0.000 0.899 221 S HN 0.018 nan 8.310 nan 0.000 0.542 222 N N 1.501 120.219 118.700 0.030 0.000 2.645 222 N HA 0.151 4.534 4.740 -0.596 0.000 0.233 222 N C -0.453 175.077 175.510 0.034 0.000 1.058 222 N CA -0.132 52.943 53.050 0.042 0.000 0.942 222 N CB -0.640 37.865 38.487 0.031 0.000 1.210 222 N HN 0.734 nan 8.380 nan 0.000 0.512 223 Q N 1.747 121.616 119.800 0.114 0.000 2.461 223 Q HA -0.249 3.733 4.340 -0.596 0.000 0.273 223 Q C 0.790 176.791 176.000 0.002 0.000 1.163 223 Q CA 0.887 56.781 55.803 0.152 0.000 0.929 223 Q CB -1.791 26.997 28.738 0.082 0.000 1.334 223 Q HN 0.936 nan 8.270 nan 0.000 0.499 224 G N -1.741 106.897 108.800 -0.269 0.000 2.284 224 G HA2 -0.211 3.392 3.960 -0.596 0.000 0.216 224 G HA3 -0.211 3.392 3.960 -0.596 0.000 0.216 224 G C 0.231 174.989 174.900 -0.237 0.000 1.009 224 G CA -0.149 44.746 45.100 -0.341 0.000 0.625 224 G HN 1.124 nan 8.290 nan 0.000 0.501 225 A N 1.363 124.103 122.820 -0.134 0.000 2.396 225 A HA 0.634 4.596 4.320 -0.596 0.000 0.279 225 A C 0.199 177.806 177.584 0.038 0.000 1.165 225 A CA -0.248 51.727 52.037 -0.104 0.000 0.824 225 A CB -0.161 18.815 19.000 -0.041 0.000 1.100 225 A HN 0.570 nan 8.150 nan 0.000 0.516 226 F N 1.609 121.541 119.950 -0.029 0.000 2.518 226 F HA 0.286 4.455 4.527 -0.596 0.000 0.359 226 F C 1.583 177.373 175.800 -0.017 0.000 1.118 226 F CA -0.211 57.764 58.000 -0.041 0.000 1.287 226 F CB 0.325 39.294 39.000 -0.051 0.000 1.132 226 F HN 0.696 nan 8.300 nan 0.000 0.587 227 A N 1.601 124.522 122.820 0.169 0.000 2.121 227 A HA 0.112 4.074 4.320 -0.596 0.000 0.218 227 A C 0.900 178.533 177.584 0.082 0.000 1.154 227 A CA 1.337 53.425 52.037 0.085 0.000 0.679 227 A CB -0.152 18.868 19.000 0.034 0.000 0.795 227 A HN 0.522 nan 8.150 nan 0.000 0.458 228 S N -1.638 114.125 115.700 0.105 0.000 2.552 228 S HA 0.531 4.643 4.470 -0.596 0.000 0.272 228 S C -3.143 171.511 174.600 0.090 0.000 1.150 228 S CA -1.131 57.117 58.200 0.081 0.000 0.849 228 S CB 1.421 64.635 63.200 0.023 0.000 1.113 228 S HN 0.012 nan 8.310 nan 0.000 0.458 229 P HA 0.422 nan 4.420 nan 0.000 0.274 229 P C -1.025 176.204 177.300 -0.118 0.000 1.231 229 P CA -0.470 62.567 63.100 -0.104 0.000 0.790 229 P CB 0.285 31.780 31.700 -0.341 0.000 0.951 230 I N 2.296 122.791 120.570 -0.126 0.000 2.330 230 I HA 0.200 4.013 4.170 -0.596 0.000 0.289 230 I C 0.647 176.611 176.117 -0.254 0.000 1.001 230 I CA -0.485 60.715 61.300 -0.167 0.000 1.193 230 I CB 0.863 38.769 38.000 -0.156 0.000 1.345 230 I HN 0.294 nan 8.210 nan 0.000 0.461 231 Q N 5.985 125.645 119.800 -0.234 0.000 2.296 231 Q HA 0.460 4.442 4.340 -0.596 0.000 0.262 231 Q C -0.495 175.311 176.000 -0.323 0.000 0.981 231 Q CA 0.002 55.634 55.803 -0.285 0.000 0.905 231 Q CB 2.010 30.643 28.738 -0.174 0.000 1.186 231 Q HN 0.536 nan 8.270 nan 0.000 0.399 232 L N 1.196 122.089 121.223 -0.549 0.000 2.293 232 L HA 0.507 4.490 4.340 -0.596 0.000 0.264 232 L C -0.370 176.333 176.870 -0.278 0.000 1.029 232 L CA -0.909 53.664 54.840 -0.446 0.000 0.897 232 L CB 1.548 43.274 42.059 -0.554 0.000 1.497 232 L HN 0.500 nan 8.230 nan 0.000 0.495 233 Q N 0.030 119.813 119.800 -0.027 0.000 2.347 233 Q HA 0.423 4.405 4.340 -0.596 0.000 0.271 233 Q C -1.232 174.922 176.000 0.257 0.000 1.064 233 Q CA -0.680 55.201 55.803 0.130 0.000 0.800 233 Q CB 2.593 31.355 28.738 0.039 0.000 1.304 233 Q HN 0.376 nan 8.270 nan 0.000 0.438 234 R N 1.239 121.879 120.500 0.234 0.000 2.583 234 R HA 0.308 4.290 4.340 -0.596 0.000 0.268 234 R C 1.081 177.415 176.300 0.058 0.000 1.101 234 R CA -0.397 55.756 56.100 0.089 0.000 1.180 234 R CB 0.603 30.895 30.300 -0.012 0.000 1.128 234 R HN 0.641 nan 8.270 nan 0.000 0.568 235 R N 1.141 121.666 120.500 0.041 0.000 2.134 235 R HA -0.223 3.759 4.340 -0.596 0.000 0.248 235 R C 1.408 177.725 176.300 0.029 0.000 1.143 235 R CA 2.276 58.404 56.100 0.047 0.000 0.957 235 R CB -0.483 29.844 30.300 0.045 0.000 0.867 235 R HN 0.633 nan 8.270 nan 0.000 0.441 236 N N -0.445 118.266 118.700 0.019 0.000 2.449 236 N HA 0.003 4.386 4.740 -0.596 0.000 0.191 236 N C 0.983 176.504 175.510 0.018 0.000 1.161 236 N CA 1.059 54.118 53.050 0.014 0.000 0.863 236 N CB 0.586 39.076 38.487 0.006 0.000 0.980 236 N HN 0.382 nan 8.380 nan 0.000 0.458 237 G N -0.742 108.075 108.800 0.029 0.000 2.213 237 G HA2 -0.288 3.314 3.960 -0.596 0.000 0.236 237 G HA3 -0.288 3.314 3.960 -0.596 0.000 0.236 237 G C 0.094 175.018 174.900 0.040 0.000 0.991 237 G CA 0.255 45.373 45.100 0.029 0.000 0.629 237 G HN 0.859 nan 8.290 nan 0.000 0.517 238 S N 0.991 116.721 115.700 0.051 0.000 2.580 238 S HA 0.647 4.759 4.470 -0.596 0.000 0.274 238 S C 0.092 174.766 174.600 0.123 0.000 1.329 238 S CA -0.273 57.967 58.200 0.067 0.000 1.036 238 S CB 1.658 64.891 63.200 0.055 0.000 0.919 238 S HN 0.388 nan 8.310 nan 0.000 0.515 239 K N 2.130 122.595 120.400 0.109 0.000 2.156 239 K HA 0.531 4.493 4.320 -0.596 0.000 0.271 239 K C -0.481 176.235 176.600 0.194 0.000 0.995 239 K CA -0.375 55.974 56.287 0.103 0.000 0.890 239 K CB 0.512 33.026 32.500 0.024 0.000 1.073 239 K HN 0.800 nan 8.250 nan 0.000 0.454 240 F N -2.158 117.779 119.950 -0.022 0.000 2.626 240 F HA 0.565 4.732 4.527 -0.600 0.000 0.311 240 F C -0.634 175.136 175.800 -0.050 0.000 1.088 240 F CA -0.983 57.008 58.000 -0.015 0.000 0.949 240 F CB 1.662 40.660 39.000 -0.003 0.000 1.322 240 F HN 0.201 nan 8.300 nan 0.000 0.461 241 S N 1.802 117.437 115.700 -0.108 0.000 2.462 241 S HA 0.617 4.730 4.470 -0.596 0.000 0.294 241 S C -0.548 173.794 174.600 -0.431 0.000 1.144 241 S CA -0.718 57.246 58.200 -0.395 0.000 1.088 241 S CB 1.415 64.345 63.200 -0.451 0.000 1.009 241 S HN 0.827 nan 8.310 nan 0.000 0.484 242 V N 2.411 122.038 119.914 -0.479 0.000 2.427 242 V HA 0.538 4.300 4.120 -0.596 0.000 0.286 242 V C -0.726 175.133 176.094 -0.391 0.000 1.034 242 V CA -0.400 61.753 62.300 -0.244 0.000 0.893 242 V CB 0.429 32.233 31.823 -0.032 0.000 0.982 242 V HN 0.920 nan 8.190 nan 0.000 0.452 243 Y N 1.616 121.817 120.300 -0.166 0.000 2.442 243 Y HA 0.484 4.678 4.550 -0.593 0.000 0.250 243 Y C 0.904 176.339 175.900 -0.774 0.000 1.113 243 Y CA -0.189 57.743 58.100 -0.280 0.000 1.273 243 Y CB 0.733 39.108 38.460 -0.142 0.000 1.138 243 Y HN 0.765 nan 8.280 nan 0.000 0.522 244 D N -1.167 118.745 120.400 -0.814 0.000 2.602 244 D HA 0.226 4.509 4.640 -0.596 0.000 0.236 244 D C 0.632 176.504 176.300 -0.713 0.000 1.209 244 D CA -0.178 53.340 54.000 -0.803 0.000 0.831 244 D CB 2.995 43.612 40.800 -0.304 0.000 1.478 244 D HN -0.161 nan 8.370 nan 0.000 0.438 245 V N 1.679 121.335 119.914 -0.430 0.000 2.515 245 V HA -0.202 3.560 4.120 -0.596 0.000 0.250 245 V C 2.459 178.539 176.094 -0.024 0.000 1.058 245 V CA 2.112 64.362 62.300 -0.084 0.000 1.064 245 V CB -0.790 31.015 31.823 -0.029 0.000 0.675 245 V HN 0.654 nan 8.190 nan 0.000 0.461 246 S N 1.236 116.901 115.700 -0.058 0.000 2.370 246 S HA -0.204 3.908 4.470 -0.596 0.000 0.226 246 S C 1.928 176.541 174.600 0.022 0.000 1.033 246 S CA 1.836 60.034 58.200 -0.004 0.000 1.011 246 S CB -0.803 62.388 63.200 -0.016 0.000 0.852 246 S HN 0.587 nan 8.310 nan 0.000 0.457 247 I N 1.456 122.033 120.570 0.013 0.000 2.335 247 I HA -0.112 3.701 4.170 -0.596 0.000 0.251 247 I C 2.078 178.248 176.117 0.089 0.000 1.129 247 I CA 1.149 62.482 61.300 0.054 0.000 1.402 247 I CB -0.558 37.488 38.000 0.075 0.000 1.069 247 I HN 0.271 nan 8.210 nan 0.000 0.424 248 L N 0.254 121.539 121.223 0.103 0.000 2.558 248 L HA -0.002 3.981 4.340 -0.596 0.000 0.225 248 L C 2.358 179.315 176.870 0.146 0.000 1.128 248 L CA -0.047 54.883 54.840 0.149 0.000 0.868 248 L CB -0.231 41.946 42.059 0.198 0.000 1.006 248 L HN 0.208 nan 8.230 nan 0.000 0.454 249 I N 1.303 121.940 120.570 0.113 0.000 2.163 249 I HA -0.165 3.648 4.170 -0.596 0.000 0.243 249 I C -0.216 175.970 176.117 0.115 0.000 1.085 249 I CA 1.655 63.018 61.300 0.106 0.000 1.347 249 I CB -2.290 35.759 38.000 0.082 0.000 1.044 249 I HN 0.247 nan 8.210 nan 0.000 0.408 250 P HA 0.044 nan 4.420 nan 0.000 0.253 250 P C 1.288 178.697 177.300 0.181 0.000 1.281 250 P CA 0.850 64.027 63.100 0.129 0.000 0.792 250 P CB 0.233 32.002 31.700 0.114 0.000 1.193 251 I N -1.222 119.473 120.570 0.209 0.000 3.673 251 I HA 0.237 4.050 4.170 -0.596 0.000 0.281 251 I C 1.225 177.589 176.117 0.411 0.000 1.182 251 I CA -0.241 61.234 61.300 0.292 0.000 1.391 251 I CB 0.030 38.161 38.000 0.219 0.000 1.383 251 I HN -0.080 nan 8.210 nan 0.000 0.456 252 I N 1.124 121.893 120.570 0.332 0.000 2.377 252 I HA 0.482 4.294 4.170 -0.596 0.000 0.293 252 I C 0.833 177.010 176.117 0.100 0.000 0.987 252 I CA -0.173 61.270 61.300 0.238 0.000 1.185 252 I CB 2.076 40.213 38.000 0.229 0.000 1.341 252 I HN 0.053 nan 8.210 nan 0.000 0.455 253 A N 7.714 130.540 122.820 0.011 0.000 2.085 253 A HA 0.467 4.429 4.320 -0.596 0.000 0.208 253 A C 0.281 177.876 177.584 0.018 0.000 1.191 253 A CA 0.350 52.398 52.037 0.019 0.000 0.799 253 A CB 0.242 19.241 19.000 -0.001 0.000 0.877 253 A HN 0.581 nan 8.150 nan 0.000 0.473 254 L N -0.825 120.414 121.223 0.026 0.000 2.415 254 L HA 0.634 4.616 4.340 -0.596 0.000 0.256 254 L C -0.968 176.045 176.870 0.239 0.000 1.010 254 L CA -0.457 54.449 54.840 0.110 0.000 0.826 254 L CB 2.239 44.364 42.059 0.109 0.000 1.405 254 L HN 0.166 nan 8.230 nan 0.000 0.410 255 M N 1.785 121.471 119.600 0.142 0.000 2.386 255 M HA 0.361 4.484 4.480 -0.596 0.000 0.293 255 M C -0.738 175.476 176.300 -0.142 0.000 1.120 255 M CA -0.811 54.421 55.300 -0.112 0.000 0.909 255 M CB 2.817 35.318 32.600 -0.166 0.000 1.661 255 M HN 0.324 nan 8.290 nan 0.000 0.452 256 V N 3.251 122.834 119.914 -0.551 0.000 2.763 256 V HA -0.001 3.761 4.120 -0.596 0.000 0.306 256 V C -0.885 175.117 176.094 -0.153 0.000 1.059 256 V CA 0.236 62.362 62.300 -0.290 0.000 1.138 256 V CB 0.482 32.035 31.823 -0.451 0.000 0.940 256 V HN 0.718 nan 8.190 nan 0.000 0.489 257 Y N 6.188 126.411 120.300 -0.128 0.000 2.632 257 Y HA 0.228 4.419 4.550 -0.598 0.000 0.329 257 Y C 1.084 176.911 175.900 -0.122 0.000 1.174 257 Y CA 0.766 58.804 58.100 -0.104 0.000 1.469 257 Y CB 0.668 39.085 38.460 -0.071 0.000 1.242 257 Y HN 0.836 nan 8.280 nan 0.000 0.540 258 R N 3.695 123.980 120.500 -0.358 0.000 2.194 258 R HA 0.275 4.257 4.340 -0.596 0.000 0.194 258 R C -0.555 175.613 176.300 -0.220 0.000 0.985 258 R CA 1.313 57.283 56.100 -0.217 0.000 1.104 258 R CB -0.097 30.067 30.300 -0.227 0.000 1.092 258 R HN 0.798 nan 8.270 nan 0.000 0.555 259 C N -3.056 115.926 119.300 -0.529 0.000 3.272 259 C HA 0.872 4.974 4.460 -0.596 0.000 0.363 259 C C -0.558 174.181 174.990 -0.420 0.000 1.514 259 C CA -1.161 57.692 59.018 -0.273 0.000 1.185 259 C CB 0.760 28.421 27.740 -0.132 0.000 1.716 259 C HN 0.345 nan 8.230 nan 0.000 0.440 260 A N 1.714 124.488 122.820 -0.077 0.000 2.340 260 A HA 0.827 4.789 4.320 -0.596 0.000 0.268 260 A C -1.699 175.844 177.584 -0.070 0.000 1.100 260 A CA -0.430 51.603 52.037 -0.007 0.000 0.803 260 A CB -0.571 18.468 19.000 0.065 0.000 1.043 260 A HN 0.939 nan 8.150 nan 0.000 0.488 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.067 63.100 -0.055 0.000 0.800 261 P CB 0.000 31.662 31.700 -0.064 0.000 0.726