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 1daf_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKRYFVTGTD TEVGKTVASC ALLQAAKAAG YRTAGYKPVA SGSEKTPEGL DATA SEQUENCE RNSDALALQR NSSLQLDYAT VNPYTFAEPT SPHIISAQEG RPIESLVMSA DATA SEQUENCE GLRALEQQAD WVLVEGAGGW FTPLSDTFTF ADWVTQEQLP VILVVGVKLG DATA SEQUENCE CINHAMLTAQ VIQHAGLTLA GWVANDVTPP GKRHAEYMTT LTRMIPAPLL DATA SEQUENCE GEIPWLAENP ENAATGKYIN LALL 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 0.000 174.541 174.600 -0.098 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 2 K N 1.226 121.546 120.400 -0.133 0.000 2.350 2 K HA 0.458 4.781 4.320 0.006 0.000 0.279 2 K C -0.353 175.913 176.600 -0.556 0.000 1.027 2 K CA 0.055 56.129 56.287 -0.356 0.000 0.969 2 K CB 0.466 32.756 32.500 -0.350 0.000 0.954 2 K HN 0.367 nan 8.250 nan 0.000 0.474 3 R N 2.245 122.298 120.500 -0.745 0.000 2.621 3 R HA 0.394 4.737 4.340 0.006 0.000 0.284 3 R C -1.481 174.282 176.300 -0.895 0.000 0.998 3 R CA -0.682 55.059 56.100 -0.599 0.000 0.895 3 R CB 1.236 31.351 30.300 -0.307 0.000 1.195 3 R HN 0.443 nan 8.270 nan 0.000 0.450 4 Y N 1.307 121.454 120.300 -0.256 0.000 2.492 4 Y HA 0.443 4.997 4.550 0.006 0.000 0.346 4 Y C -0.958 174.959 175.900 0.028 0.000 0.997 4 Y CA -0.992 57.024 58.100 -0.140 0.000 1.025 4 Y CB 1.766 40.075 38.460 -0.252 0.000 1.263 4 Y HN 0.471 nan 8.280 nan 0.000 0.454 5 F N 2.680 122.709 119.950 0.131 0.000 2.436 5 F HA 0.738 5.269 4.527 0.006 0.000 0.340 5 F C -1.023 174.852 175.800 0.126 0.000 1.113 5 F CA -1.053 57.030 58.000 0.138 0.000 1.022 5 F CB 0.889 39.985 39.000 0.161 0.000 1.128 5 F HN 0.189 nan 8.300 nan 0.000 0.466 6 V N 5.654 125.190 119.914 -0.630 0.000 2.370 6 V HA 0.428 4.552 4.120 0.006 0.000 0.283 6 V C 0.040 175.804 176.094 -0.550 0.000 1.023 6 V CA -0.386 61.684 62.300 -0.383 0.000 0.857 6 V CB 1.280 32.965 31.823 -0.230 0.000 0.985 6 V HN 0.916 nan 8.190 nan 0.000 0.443 7 T N 3.149 117.616 114.554 -0.146 0.000 2.927 7 T HA 0.850 5.203 4.350 0.006 0.000 0.286 7 T C -0.024 174.685 174.700 0.014 0.000 1.040 7 T CA 0.055 62.153 62.100 -0.004 0.000 1.010 7 T CB 1.853 70.945 68.868 0.374 0.000 1.177 7 T HN 0.941 nan 8.240 nan 0.000 0.546 8 G N -0.195 108.627 108.800 0.038 0.000 2.605 8 G HA2 0.467 4.431 3.960 0.006 0.000 0.296 8 G HA3 0.467 4.431 3.960 0.006 0.000 0.296 8 G C 0.866 175.793 174.900 0.044 0.000 1.304 8 G CA -0.001 45.121 45.100 0.037 0.000 0.941 8 G HN 0.783 nan 8.290 nan 0.000 0.475 9 T N -2.415 112.167 114.554 0.047 0.000 3.072 9 T HA 0.153 4.506 4.350 0.006 0.000 0.266 9 T C 0.401 175.079 174.700 -0.036 0.000 1.127 9 T CA 1.371 63.493 62.100 0.037 0.000 1.107 9 T CB 0.027 68.958 68.868 0.104 0.000 0.910 9 T HN 0.532 nan 8.240 nan 0.000 0.513 10 D N -1.074 119.319 120.400 -0.012 0.000 2.764 10 D HA 0.251 4.894 4.640 0.006 0.000 0.293 10 D C -1.127 175.176 176.300 0.006 0.000 1.287 10 D CA -0.497 53.484 54.000 -0.033 0.000 0.768 10 D CB 1.292 42.071 40.800 -0.035 0.000 1.288 10 D HN -0.047 nan 8.370 nan 0.000 0.426 11 T N 0.286 114.846 114.554 0.010 0.000 2.898 11 T HA 0.310 4.663 4.350 0.006 0.000 0.301 11 T C -0.195 174.522 174.700 0.028 0.000 1.049 11 T CA 0.813 62.925 62.100 0.020 0.000 1.095 11 T CB 0.160 69.043 68.868 0.025 0.000 0.976 11 T HN 0.451 nan 8.240 nan 0.000 0.539 12 E N 0.421 120.640 120.200 0.030 0.000 2.297 12 E HA -0.145 4.208 4.350 0.006 0.000 0.228 12 E C 0.672 177.299 176.600 0.046 0.000 1.213 12 E CA 0.923 57.346 56.400 0.037 0.000 0.712 12 E CB -1.861 27.863 29.700 0.039 0.000 1.202 12 E HN 0.545 nan 8.360 nan 0.000 0.376 13 V N -4.012 115.929 119.914 0.045 0.000 3.578 13 V HA 0.579 4.703 4.120 0.006 0.000 0.290 13 V C 1.402 177.530 176.094 0.058 0.000 1.376 13 V CA 0.583 62.918 62.300 0.058 0.000 1.083 13 V CB 0.765 32.627 31.823 0.064 0.000 0.911 13 V HN 0.776 nan 8.190 nan 0.000 0.433 14 G N 0.959 109.786 108.800 0.045 0.000 2.131 14 G HA2 -0.235 3.728 3.960 0.006 0.000 0.201 14 G HA3 -0.235 3.728 3.960 0.006 0.000 0.201 14 G C 0.603 175.520 174.900 0.028 0.000 1.000 14 G CA 0.376 45.500 45.100 0.040 0.000 0.680 14 G HN 0.465 nan 8.290 nan 0.000 0.514 15 K N -0.356 120.052 120.400 0.015 0.000 2.074 15 K HA -0.112 4.212 4.320 0.006 0.000 0.209 15 K C 2.581 179.175 176.600 -0.010 0.000 1.048 15 K CA 2.029 58.311 56.287 -0.009 0.000 0.926 15 K CB -0.235 32.238 32.500 -0.045 0.000 0.713 15 K HN 0.409 nan 8.250 nan 0.000 0.444 16 T N 0.689 115.243 114.554 -0.000 0.000 2.812 16 T HA -0.079 4.274 4.350 0.006 0.000 0.264 16 T C 2.013 176.724 174.700 0.018 0.000 1.042 16 T CA 0.993 63.097 62.100 0.007 0.000 1.140 16 T CB -0.122 68.755 68.868 0.015 0.000 0.870 16 T HN -0.055 nan 8.240 nan 0.000 0.445 17 V N 1.755 121.682 119.914 0.021 0.000 2.343 17 V HA -0.150 3.973 4.120 0.006 0.000 0.247 17 V C 2.896 179.008 176.094 0.029 0.000 1.051 17 V CA 1.727 64.041 62.300 0.024 0.000 1.036 17 V CB -1.127 30.708 31.823 0.021 0.000 0.654 17 V HN 0.528 nan 8.190 nan 0.000 0.451 18 A N -0.701 122.135 122.820 0.028 0.000 1.930 18 A HA -0.177 4.146 4.320 0.006 0.000 0.217 18 A C 2.469 180.074 177.584 0.035 0.000 1.175 18 A CA 2.038 54.093 52.037 0.031 0.000 0.627 18 A CB -0.589 18.428 19.000 0.028 0.000 0.815 18 A HN 0.499 nan 8.150 nan 0.000 0.443 19 S N -0.924 114.795 115.700 0.031 0.000 2.382 19 S HA -0.183 4.291 4.470 0.006 0.000 0.228 19 S C 1.904 176.543 174.600 0.065 0.000 1.027 19 S CA 1.385 59.615 58.200 0.051 0.000 0.991 19 S CB -0.612 62.606 63.200 0.030 0.000 0.823 19 S HN 0.731 nan 8.310 nan 0.000 0.469 20 C N 1.575 120.903 119.300 0.046 0.000 2.440 20 C HA 0.075 4.538 4.460 0.006 0.000 0.278 20 C C 3.031 178.038 174.990 0.029 0.000 1.295 20 C CA 0.376 59.418 59.018 0.040 0.000 1.738 20 C CB -1.492 26.267 27.740 0.032 0.000 1.987 20 C HN 0.674 nan 8.230 nan 0.000 0.492 21 A N 0.419 123.260 122.820 0.034 0.000 1.902 21 A HA -0.107 4.216 4.320 0.006 0.000 0.217 21 A C 2.098 179.682 177.584 0.001 0.000 1.181 21 A CA 1.453 53.507 52.037 0.028 0.000 0.623 21 A CB -0.610 18.427 19.000 0.062 0.000 0.818 21 A HN 0.596 nan 8.150 nan 0.000 0.443 22 L N -0.785 120.453 121.223 0.025 0.000 2.083 22 L HA -0.165 4.179 4.340 0.006 0.000 0.209 22 L C 2.550 179.372 176.870 -0.080 0.000 1.083 22 L CA 0.990 55.845 54.840 0.026 0.000 0.752 22 L CB -0.420 41.732 42.059 0.155 0.000 0.899 22 L HN 0.371 nan 8.230 nan 0.000 0.433 23 L N -1.018 120.201 121.223 -0.007 0.000 2.056 23 L HA -0.221 4.123 4.340 0.006 0.000 0.207 23 L C 2.690 179.477 176.870 -0.139 0.000 1.078 23 L CA 1.212 56.016 54.840 -0.060 0.000 0.749 23 L CB -0.389 41.708 42.059 0.063 0.000 0.901 23 L HN 0.320 nan 8.230 nan 0.000 0.433 24 Q N -0.444 119.305 119.800 -0.086 0.000 2.084 24 Q HA -0.192 4.151 4.340 0.006 0.000 0.202 24 Q C 2.436 178.358 176.000 -0.130 0.000 0.978 24 Q CA 1.583 57.334 55.803 -0.087 0.000 0.844 24 Q CB -0.271 28.432 28.738 -0.058 0.000 0.898 24 Q HN 0.562 nan 8.270 nan 0.000 0.426 25 A N 1.062 123.790 122.820 -0.153 0.000 1.933 25 A HA -0.119 4.205 4.320 0.006 0.000 0.218 25 A C 2.270 179.710 177.584 -0.240 0.000 1.175 25 A CA 1.589 53.525 52.037 -0.169 0.000 0.628 25 A CB -0.690 18.223 19.000 -0.145 0.000 0.814 25 A HN 0.398 nan 8.150 nan 0.000 0.444 26 A N -0.266 122.285 122.820 -0.448 0.000 1.930 26 A HA -0.118 4.205 4.320 0.006 0.000 0.217 26 A C 2.116 179.549 177.584 -0.253 0.000 1.175 26 A CA 1.867 53.520 52.037 -0.640 0.000 0.627 26 A CB -0.411 17.576 19.000 -1.689 0.000 0.815 26 A HN 0.555 nan 8.150 nan 0.000 0.443 27 K N -0.164 120.117 120.400 -0.199 0.000 2.057 27 K HA -0.076 4.247 4.320 0.006 0.000 0.207 27 K C 2.070 178.624 176.600 -0.077 0.000 1.049 27 K CA 1.232 57.466 56.287 -0.088 0.000 0.931 27 K CB -0.324 32.135 32.500 -0.069 0.000 0.714 27 K HN 0.344 nan 8.250 nan 0.000 0.440 28 A N 0.782 123.546 122.820 -0.094 0.000 2.019 28 A HA -0.036 4.287 4.320 0.006 0.000 0.219 28 A C 2.167 179.704 177.584 -0.078 0.000 1.164 28 A CA 1.611 53.599 52.037 -0.081 0.000 0.644 28 A CB -0.559 18.389 19.000 -0.087 0.000 0.805 28 A HN 0.468 nan 8.150 nan 0.000 0.449 29 A N -1.941 120.835 122.820 -0.074 0.000 2.206 29 A HA 0.387 4.710 4.320 0.006 0.000 0.211 29 A C 1.785 179.268 177.584 -0.168 0.000 1.158 29 A CA 1.364 53.356 52.037 -0.075 0.000 0.761 29 A CB -0.724 18.289 19.000 0.022 0.000 0.801 29 A HN 1.826 nan 8.150 nan 0.000 0.473 30 G N -2.941 105.777 108.800 -0.138 0.000 2.163 30 G HA2 -0.224 3.739 3.960 0.006 0.000 0.213 30 G HA3 -0.224 3.739 3.960 0.006 0.000 0.213 30 G C -0.052 174.742 174.900 -0.177 0.000 0.991 30 G CA -0.002 44.997 45.100 -0.168 0.000 0.653 30 G HN 0.365 nan 8.290 nan 0.000 0.518 31 Y N 0.545 120.797 120.300 -0.081 0.000 2.326 31 Y HA 0.562 5.116 4.550 0.006 0.000 0.333 31 Y C 1.477 177.376 175.900 -0.002 0.000 1.240 31 Y CA -0.257 57.827 58.100 -0.028 0.000 1.365 31 Y CB 0.577 38.994 38.460 -0.072 0.000 1.289 31 Y HN 0.049 nan 8.280 nan 0.000 0.548 32 R N 1.665 122.313 120.500 0.246 0.000 2.248 32 R HA 0.207 4.551 4.340 0.006 0.000 0.337 32 R C -0.292 176.136 176.300 0.213 0.000 1.106 32 R CA -0.344 55.857 56.100 0.168 0.000 0.959 32 R CB 0.076 30.456 30.300 0.133 0.000 1.075 32 R HN 0.703 nan 8.270 nan 0.000 0.480 33 T N -0.672 113.988 114.554 0.176 0.000 2.929 33 T HA 0.772 5.126 4.350 0.006 0.000 0.284 33 T C -0.137 174.672 174.700 0.182 0.000 1.014 33 T CA -0.909 61.324 62.100 0.222 0.000 1.051 33 T CB 2.077 71.042 68.868 0.162 0.000 1.028 33 T HN 0.491 nan 8.240 nan 0.000 0.485 34 A N 1.039 123.990 122.820 0.219 0.000 2.459 34 A HA 0.801 5.125 4.320 0.006 0.000 0.296 34 A C -0.000 177.699 177.584 0.192 0.000 1.039 34 A CA -0.649 51.483 52.037 0.158 0.000 0.698 34 A CB 1.341 20.404 19.000 0.105 0.000 1.261 34 A HN 1.325 nan 8.150 nan 0.000 0.405 35 G N 0.098 108.999 108.800 0.169 0.000 2.389 35 G HA2 0.548 4.511 3.960 0.006 0.000 0.317 35 G HA3 0.548 4.511 3.960 0.006 0.000 0.317 35 G C -1.360 173.672 174.900 0.221 0.000 1.137 35 G CA -0.306 44.901 45.100 0.179 0.000 0.870 35 G HN 0.923 nan 8.290 nan 0.000 0.496 36 Y N 0.974 121.306 120.300 0.053 0.000 2.331 36 Y HA 0.516 5.070 4.550 0.006 0.000 0.326 36 Y C -0.461 175.468 175.900 0.049 0.000 1.020 36 Y CA -1.612 56.516 58.100 0.048 0.000 1.136 36 Y CB 2.088 40.605 38.460 0.096 0.000 1.157 36 Y HN 0.432 nan 8.280 nan 0.000 0.444 37 K N 9.108 129.384 120.400 -0.208 0.000 2.540 37 K HA 0.371 4.694 4.320 0.006 0.000 0.218 37 K C -2.220 174.146 176.600 -0.390 0.000 1.017 37 K CA -2.114 54.038 56.287 -0.225 0.000 1.029 37 K CB 1.173 33.616 32.500 -0.095 0.000 1.348 37 K HN 0.317 nan 8.250 nan 0.000 0.508 38 P HA -0.099 nan 4.420 nan 0.000 0.218 38 P C 0.074 177.300 177.300 -0.123 0.000 1.149 38 P CA 0.564 63.320 63.100 -0.573 0.000 0.817 38 P CB 0.321 31.592 31.700 -0.715 0.000 0.785 39 V N -0.179 119.728 119.914 -0.012 0.000 2.540 39 V HA 0.714 4.837 4.120 0.006 0.000 0.302 39 V C -0.198 175.986 176.094 0.148 0.000 1.035 39 V CA -0.896 61.467 62.300 0.105 0.000 0.873 39 V CB 1.678 33.519 31.823 0.031 0.000 0.992 39 V HN 0.133 nan 8.190 nan 0.000 0.428 40 A N 3.331 126.259 122.820 0.180 0.000 2.486 40 A HA 0.940 5.263 4.320 0.006 0.000 0.300 40 A C -0.425 177.311 177.584 0.254 0.000 1.048 40 A CA -0.405 51.733 52.037 0.169 0.000 0.696 40 A CB 2.087 21.156 19.000 0.115 0.000 1.278 40 A HN 1.143 nan 8.150 nan 0.000 0.405 41 S N 0.413 116.238 115.700 0.207 0.000 2.536 41 S HA 0.831 5.304 4.470 0.006 0.000 0.287 41 S C 0.039 174.719 174.600 0.134 0.000 1.101 41 S CA -0.200 58.129 58.200 0.215 0.000 0.950 41 S CB 1.441 64.734 63.200 0.155 0.000 1.056 41 S HN 2.668 nan 8.310 nan 0.000 0.481 42 G N 1.441 110.314 108.800 0.121 0.000 2.980 42 G HA2 0.156 4.119 3.960 0.006 0.000 0.255 42 G HA3 0.156 4.119 3.960 0.006 0.000 0.255 42 G C -0.470 174.477 174.900 0.079 0.000 1.020 42 G CA -0.373 44.777 45.100 0.083 0.000 1.230 42 G HN 1.049 nan 8.290 nan 0.000 0.580 43 S N 0.658 116.402 115.700 0.073 0.000 2.569 43 S HA 0.732 5.206 4.470 0.006 0.000 0.280 43 S C -0.499 174.118 174.600 0.027 0.000 1.111 43 S CA -1.060 57.172 58.200 0.054 0.000 0.887 43 S CB 2.353 65.592 63.200 0.065 0.000 1.095 43 S HN 0.494 nan 8.310 nan 0.000 0.476 44 E N 1.868 122.070 120.200 0.004 0.000 2.248 44 E HA 0.248 4.601 4.350 0.006 0.000 0.272 44 E C -0.406 176.177 176.600 -0.028 0.000 1.008 44 E CA -0.675 55.719 56.400 -0.010 0.000 0.856 44 E CB 1.161 30.851 29.700 -0.016 0.000 1.120 44 E HN 0.595 nan 8.360 nan 0.000 0.397 45 K N -0.091 120.295 120.400 -0.022 0.000 2.249 45 K HA 0.346 4.670 4.320 0.006 0.000 0.280 45 K C 0.020 176.594 176.600 -0.043 0.000 1.033 45 K CA -0.449 55.819 56.287 -0.030 0.000 0.946 45 K CB 0.722 33.212 32.500 -0.017 0.000 1.005 45 K HN 0.509 nan 8.250 nan 0.000 0.469 46 T N -1.139 113.380 114.554 -0.057 0.000 2.838 46 T HA 0.349 4.703 4.350 0.006 0.000 0.292 46 T C -2.068 172.603 174.700 -0.050 0.000 1.113 46 T CA -1.697 60.368 62.100 -0.058 0.000 1.008 46 T CB 1.326 70.142 68.868 -0.086 0.000 1.259 46 T HN 0.331 nan 8.240 nan 0.000 0.520 47 P HA 0.018 nan 4.420 nan 0.000 0.220 47 P C 0.799 178.075 177.300 -0.039 0.000 1.144 47 P CA 0.966 64.046 63.100 -0.034 0.000 0.800 47 P CB 0.104 31.787 31.700 -0.028 0.000 0.772 48 E N -1.097 119.069 120.200 -0.056 0.000 2.474 48 E HA 0.322 4.675 4.350 0.006 0.000 0.195 48 E C 0.899 177.458 176.600 -0.068 0.000 1.039 48 E CA 0.156 56.521 56.400 -0.059 0.000 0.881 48 E CB 0.195 29.853 29.700 -0.070 0.000 0.970 48 E HN 0.173 nan 8.360 nan 0.000 0.486 49 G N 0.909 109.666 108.800 -0.072 0.000 2.384 49 G HA2 -0.154 3.810 3.960 0.006 0.000 0.668 49 G HA3 -0.154 3.810 3.960 0.006 0.000 0.668 49 G C -0.887 173.950 174.900 -0.105 0.000 1.280 49 G CA -1.082 43.975 45.100 -0.072 0.000 0.992 49 G HN 0.042 nan 8.290 nan 0.000 0.512 50 L N 0.520 121.689 121.223 -0.089 0.000 2.426 50 L HA 0.607 4.951 4.340 0.006 0.000 0.271 50 L C 0.576 177.338 176.870 -0.181 0.000 1.169 50 L CA -0.445 54.342 54.840 -0.089 0.000 0.836 50 L CB 0.643 42.681 42.059 -0.035 0.000 1.112 50 L HN 0.456 nan 8.230 nan 0.000 0.465 51 R N 2.033 122.421 120.500 -0.186 0.000 2.574 51 R HA 0.311 4.655 4.340 0.006 0.000 0.288 51 R C -1.086 175.185 176.300 -0.049 0.000 1.004 51 R CA -0.988 54.926 56.100 -0.309 0.000 0.895 51 R CB 1.594 31.654 30.300 -0.401 0.000 1.191 51 R HN 0.527 nan 8.270 nan 0.000 0.444 52 N N -0.351 118.421 118.700 0.119 0.000 2.438 52 N HA 0.047 4.790 4.740 0.006 0.000 0.282 52 N C 1.033 176.626 175.510 0.138 0.000 1.037 52 N CA -0.113 53.023 53.050 0.143 0.000 0.942 52 N CB 1.280 39.879 38.487 0.187 0.000 1.136 52 N HN 0.517 nan 8.380 nan 0.000 0.481 53 S N 2.146 117.898 115.700 0.086 0.000 2.399 53 S HA -0.142 4.331 4.470 0.006 0.000 0.231 53 S C 0.942 175.589 174.600 0.078 0.000 1.022 53 S CA 1.014 59.257 58.200 0.072 0.000 0.983 53 S CB -0.182 63.046 63.200 0.047 0.000 0.803 53 S HN 0.633 nan 8.310 nan 0.000 0.480 54 D N 2.370 122.815 120.400 0.075 0.000 2.123 54 D HA 0.143 4.786 4.640 0.006 0.000 0.200 54 D C 2.311 178.650 176.300 0.064 0.000 0.976 54 D CA 1.363 55.398 54.000 0.059 0.000 0.831 54 D CB -0.726 40.100 40.800 0.043 0.000 0.974 54 D HN 0.547 nan 8.370 nan 0.000 0.469 55 A N 0.760 123.632 122.820 0.087 0.000 1.933 55 A HA -0.109 4.214 4.320 0.006 0.000 0.218 55 A C 2.355 180.012 177.584 0.121 0.000 1.175 55 A CA 0.850 52.925 52.037 0.063 0.000 0.628 55 A CB -0.762 18.253 19.000 0.026 0.000 0.814 55 A HN 0.197 nan 8.150 nan 0.000 0.444 56 L N -0.871 120.477 121.223 0.208 0.000 2.083 56 L HA -0.188 4.155 4.340 0.006 0.000 0.209 56 L C 3.061 179.994 176.870 0.104 0.000 1.083 56 L CA 0.958 55.908 54.840 0.183 0.000 0.752 56 L CB -0.497 41.648 42.059 0.145 0.000 0.899 56 L HN 0.448 nan 8.230 nan 0.000 0.433 57 A N 0.020 122.888 122.820 0.079 0.000 1.933 57 A HA -0.134 4.190 4.320 0.006 0.000 0.218 57 A C 2.229 179.846 177.584 0.056 0.000 1.175 57 A CA 1.258 53.329 52.037 0.057 0.000 0.628 57 A CB -0.514 18.513 19.000 0.045 0.000 0.814 57 A HN 0.362 nan 8.150 nan 0.000 0.444 58 L N -1.116 120.142 121.223 0.059 0.000 2.109 58 L HA -0.182 4.162 4.340 0.006 0.000 0.207 58 L C 2.869 179.779 176.870 0.066 0.000 1.086 58 L CA 1.602 56.479 54.840 0.061 0.000 0.760 58 L CB -0.608 41.485 42.059 0.056 0.000 0.910 58 L HN 0.585 nan 8.230 nan 0.000 0.437 59 Q N 1.183 121.022 119.800 0.066 0.000 2.050 59 Q HA -0.230 4.114 4.340 0.006 0.000 0.202 59 Q C 2.282 178.322 176.000 0.066 0.000 0.980 59 Q CA 1.957 57.802 55.803 0.069 0.000 0.840 59 Q CB 0.043 28.838 28.738 0.095 0.000 0.898 59 Q HN 0.526 nan 8.270 nan 0.000 0.424 60 R N -0.774 119.764 120.500 0.063 0.000 2.276 60 R HA 0.054 4.397 4.340 0.006 0.000 0.203 60 R C 1.116 177.440 176.300 0.040 0.000 1.017 60 R CA 1.066 57.195 56.100 0.049 0.000 1.010 60 R CB -0.110 30.216 30.300 0.044 0.000 0.900 60 R HN 0.200 nan 8.270 nan 0.000 0.469 61 N N 0.700 119.426 118.700 0.044 0.000 2.336 61 N HA 0.071 4.814 4.740 0.006 0.000 0.189 61 N C -0.434 175.102 175.510 0.044 0.000 1.113 61 N CA 0.099 53.171 53.050 0.037 0.000 0.858 61 N CB 0.589 39.097 38.487 0.037 0.000 0.970 61 N HN 0.120 nan 8.380 nan 0.000 0.471 62 S N 0.087 115.822 115.700 0.058 0.000 2.592 62 S HA 0.065 4.538 4.470 0.006 0.000 0.271 62 S C 1.495 176.126 174.600 0.053 0.000 1.326 62 S CA -0.547 57.695 58.200 0.070 0.000 1.024 62 S CB 1.526 64.775 63.200 0.081 0.000 0.921 62 S HN 0.346 nan 8.310 nan 0.000 0.527 63 S N 1.592 117.325 115.700 0.055 0.000 2.446 63 S HA 0.131 4.604 4.470 0.006 0.000 0.225 63 S C 0.502 175.127 174.600 0.042 0.000 1.016 63 S CA 0.085 58.309 58.200 0.040 0.000 0.943 63 S CB -0.478 62.745 63.200 0.037 0.000 0.786 63 S HN 0.516 nan 8.310 nan 0.000 0.508 64 L N 2.096 123.351 121.223 0.053 0.000 2.418 64 L HA 0.301 4.644 4.340 0.006 0.000 0.265 64 L C 0.493 177.388 176.870 0.042 0.000 1.143 64 L CA -0.527 54.340 54.840 0.046 0.000 0.809 64 L CB 0.483 42.573 42.059 0.052 0.000 1.124 64 L HN 0.178 nan 8.230 nan 0.000 0.456 65 Q N 3.741 123.562 119.800 0.035 0.000 2.307 65 Q HA 0.420 4.763 4.340 0.006 0.000 0.259 65 Q C -0.940 175.082 176.000 0.037 0.000 0.998 65 Q CA 0.088 55.912 55.803 0.035 0.000 0.923 65 Q CB 1.185 29.940 28.738 0.029 0.000 1.196 65 Q HN 0.452 nan 8.270 nan 0.000 0.416 66 L N 2.006 123.255 121.223 0.043 0.000 2.354 66 L HA 0.423 4.767 4.340 0.006 0.000 0.269 66 L C 0.015 176.915 176.870 0.050 0.000 1.005 66 L CA -1.015 53.849 54.840 0.041 0.000 0.819 66 L CB 1.906 43.989 42.059 0.040 0.000 1.311 66 L HN 0.390 nan 8.230 nan 0.000 0.423 67 D N 0.262 120.689 120.400 0.046 0.000 2.341 67 D HA -0.014 4.629 4.640 0.006 0.000 0.245 67 D C 0.467 176.815 176.300 0.079 0.000 1.106 67 D CA -0.009 54.032 54.000 0.068 0.000 0.905 67 D CB 1.438 42.270 40.800 0.053 0.000 1.202 67 D HN 0.447 nan 8.370 nan 0.000 0.426 68 Y N 2.167 122.477 120.300 0.017 0.000 2.114 68 Y HA -0.276 4.278 4.550 0.005 0.000 0.282 68 Y C 2.199 178.109 175.900 0.017 0.000 1.165 68 Y CA 2.340 60.450 58.100 0.018 0.000 1.148 68 Y CB -0.166 38.297 38.460 0.005 0.000 0.972 68 Y HN 0.501 nan 8.280 nan 0.000 0.504 69 A N -1.175 121.682 122.820 0.062 0.000 2.070 69 A HA -0.151 4.172 4.320 0.006 0.000 0.220 69 A C 2.127 179.672 177.584 -0.065 0.000 1.159 69 A CA 1.987 54.010 52.037 -0.025 0.000 0.656 69 A CB -1.110 17.905 19.000 0.025 0.000 0.800 69 A HN 0.539 nan 8.150 nan 0.000 0.453 70 T N -0.801 113.731 114.554 -0.036 0.000 2.904 70 T HA -0.048 4.305 4.350 0.006 0.000 0.267 70 T C 1.773 176.503 174.700 0.050 0.000 1.059 70 T CA 1.413 63.510 62.100 -0.005 0.000 1.137 70 T CB -0.166 68.698 68.868 -0.007 0.000 0.879 70 T HN 0.178 nan 8.240 nan 0.000 0.467 71 V N 1.463 121.355 119.914 -0.036 0.000 2.535 71 V HA 0.117 4.241 4.120 0.006 0.000 0.246 71 V C 0.908 176.957 176.094 -0.075 0.000 1.045 71 V CA 0.908 63.209 62.300 0.003 0.000 1.058 71 V CB -0.331 31.413 31.823 -0.132 0.000 0.689 71 V HN 0.440 nan 8.190 nan 0.000 0.461 72 N N -0.079 118.430 118.700 -0.319 0.000 2.675 72 N HA 0.253 4.996 4.740 0.006 0.000 0.254 72 N C -1.967 173.407 175.510 -0.226 0.000 1.224 72 N CA -1.517 51.344 53.050 -0.315 0.000 0.777 72 N CB 1.709 39.916 38.487 -0.467 0.000 1.256 72 N HN -0.048 nan 8.380 nan 0.000 0.531 73 P HA -0.045 nan 4.420 nan 0.000 0.219 73 P C -0.550 176.504 177.300 -0.411 0.000 1.150 73 P CA 1.127 64.064 63.100 -0.272 0.000 0.814 73 P CB 0.118 31.627 31.700 -0.318 0.000 0.787 74 Y N -0.086 120.115 120.300 -0.166 0.000 2.388 74 Y HA 0.367 4.920 4.550 0.005 0.000 0.328 74 Y C 0.293 175.972 175.900 -0.368 0.000 0.963 74 Y CA -0.431 57.488 58.100 -0.302 0.000 1.240 74 Y CB 0.941 39.285 38.460 -0.194 0.000 1.118 74 Y HN -0.307 nan 8.280 nan 0.000 0.484 75 T N 4.687 119.023 114.554 -0.363 0.000 2.809 75 T HA 0.597 4.950 4.350 0.006 0.000 0.284 75 T C -0.961 173.475 174.700 -0.441 0.000 0.992 75 T CA -0.626 61.340 62.100 -0.223 0.000 0.957 75 T CB 0.427 69.293 68.868 -0.004 0.000 0.942 75 T HN 0.143 nan 8.240 nan 0.000 0.439 76 F N 0.775 120.775 119.950 0.084 0.000 2.532 76 F HA 0.637 5.167 4.527 0.005 0.000 0.321 76 F C 1.132 176.957 175.800 0.041 0.000 1.089 76 F CA -1.343 56.689 58.000 0.054 0.000 0.926 76 F CB 1.497 40.518 39.000 0.036 0.000 1.168 76 F HN 0.649 nan 8.300 nan 0.000 0.459 77 A N 1.085 124.032 122.820 0.212 0.000 1.897 77 A HA -0.059 4.264 4.320 0.006 0.000 0.215 77 A C 0.904 178.549 177.584 0.102 0.000 1.181 77 A CA 0.670 52.778 52.037 0.119 0.000 0.620 77 A CB -0.486 18.564 19.000 0.083 0.000 0.821 77 A HN 0.747 nan 8.150 nan 0.000 0.443 78 E N 1.354 121.613 120.200 0.100 0.000 2.316 78 E HA 0.154 4.508 4.350 0.006 0.000 0.275 78 E C -2.282 174.349 176.600 0.052 0.000 1.029 78 E CA -2.176 54.257 56.400 0.055 0.000 0.871 78 E CB 0.768 30.482 29.700 0.024 0.000 1.022 78 E HN 0.182 nan 8.360 nan 0.000 0.418 79 P HA 0.034 nan 4.420 nan 0.000 0.230 79 P C -0.708 176.605 177.300 0.022 0.000 1.791 79 P CA 0.115 63.239 63.100 0.040 0.000 1.020 79 P CB 0.369 32.092 31.700 0.038 0.000 1.977 80 T N -0.373 114.184 114.554 0.005 0.000 2.742 80 T HA 0.317 4.670 4.350 0.006 0.000 0.282 80 T C -0.527 174.160 174.700 -0.023 0.000 1.025 80 T CA -0.535 61.555 62.100 -0.018 0.000 1.020 80 T CB 1.251 70.088 68.868 -0.052 0.000 1.317 80 T HN -0.007 nan 8.240 nan 0.000 0.538 81 S N 1.594 117.279 115.700 -0.025 0.000 2.537 81 S HA 0.201 4.675 4.470 0.006 0.000 0.286 81 S C -1.597 172.952 174.600 -0.084 0.000 1.299 81 S CA -1.010 57.198 58.200 0.013 0.000 1.067 81 S CB 0.537 63.807 63.200 0.118 0.000 0.864 81 S HN 0.467 nan 8.310 nan 0.000 0.494 82 P HA -0.183 nan 4.420 nan 0.000 0.216 82 P C 1.285 178.402 177.300 -0.305 0.000 1.150 82 P CA 1.344 64.305 63.100 -0.231 0.000 0.843 82 P CB -0.204 31.432 31.700 -0.108 0.000 0.787 83 H N -0.855 118.080 119.070 -0.225 0.000 2.457 83 H HA 0.004 4.563 4.556 0.005 0.000 0.294 83 H C 1.801 177.015 175.328 -0.191 0.000 1.064 83 H CA 0.941 56.872 56.048 -0.196 0.000 1.330 83 H CB -1.251 28.436 29.762 -0.126 0.000 1.395 83 H HN 0.169 nan 8.280 nan 0.000 0.541 84 I N 0.216 120.341 120.570 -0.742 0.000 2.193 84 I HA -0.172 4.002 4.170 0.006 0.000 0.240 84 I C 2.589 178.486 176.117 -0.366 0.000 1.084 84 I CA 0.924 61.880 61.300 -0.574 0.000 1.365 84 I CB -0.131 37.576 38.000 -0.489 0.000 1.064 84 I HN 0.153 nan 8.210 nan 0.000 0.410 85 I N 0.043 120.371 120.570 -0.403 0.000 2.439 85 I HA -0.239 3.934 4.170 0.006 0.000 0.251 85 I C 2.655 178.487 176.117 -0.474 0.000 1.139 85 I CA 1.276 62.341 61.300 -0.392 0.000 1.438 85 I CB -0.264 37.497 38.000 -0.397 0.000 1.085 85 I HN 0.161 nan 8.210 nan 0.000 0.427 86 S N 0.629 115.939 115.700 -0.650 0.000 2.353 86 S HA -0.229 4.244 4.470 0.006 0.000 0.222 86 S C 2.343 176.860 174.600 -0.139 0.000 1.035 86 S CA 1.643 59.613 58.200 -0.383 0.000 1.025 86 S CB -0.697 62.305 63.200 -0.329 0.000 0.902 86 S HN 0.587 nan 8.310 nan 0.000 0.440 87 A N 0.847 123.577 122.820 -0.150 0.000 1.902 87 A HA -0.133 4.191 4.320 0.006 0.000 0.217 87 A C 2.181 179.726 177.584 -0.065 0.000 1.181 87 A CA 2.020 54.007 52.037 -0.083 0.000 0.623 87 A CB -1.108 17.839 19.000 -0.088 0.000 0.818 87 A HN 0.736 nan 8.150 nan 0.000 0.443 88 Q N -0.061 119.684 119.800 -0.092 0.000 2.124 88 Q HA -0.158 4.186 4.340 0.006 0.000 0.202 88 Q C 1.680 177.671 176.000 -0.016 0.000 0.977 88 Q CA 2.124 57.892 55.803 -0.058 0.000 0.850 88 Q CB -0.247 28.442 28.738 -0.082 0.000 0.901 88 Q HN 0.731 nan 8.270 nan 0.000 0.429 89 E N -1.323 118.879 120.200 0.003 0.000 2.442 89 E HA 0.110 4.463 4.350 0.006 0.000 0.195 89 E C 0.370 177.010 176.600 0.067 0.000 1.030 89 E CA 0.341 56.778 56.400 0.061 0.000 0.869 89 E CB 0.255 30.043 29.700 0.147 0.000 0.857 89 E HN 0.575 nan 8.360 nan 0.000 0.505 90 G N 2.432 111.261 108.800 0.048 0.000 2.198 90 G HA2 -0.326 3.638 3.960 0.006 0.000 0.257 90 G HA3 -0.326 3.638 3.960 0.006 0.000 0.257 90 G C 0.106 175.056 174.900 0.083 0.000 1.042 90 G CA 0.389 45.519 45.100 0.050 0.000 0.791 90 G HN 0.185 nan 8.290 nan 0.000 0.502 91 R N 0.619 121.196 120.500 0.128 0.000 2.363 91 R HA 0.469 4.812 4.340 0.006 0.000 0.297 91 R C -2.491 173.908 176.300 0.166 0.000 1.208 91 R CA -1.980 54.231 56.100 0.185 0.000 1.121 91 R CB 1.291 31.765 30.300 0.290 0.000 1.124 91 R HN 0.089 nan 8.270 nan 0.000 0.561 92 P HA -0.013 nan 4.420 nan 0.000 0.265 92 P C -0.475 176.805 177.300 -0.033 0.000 1.193 92 P CA 0.275 63.399 63.100 0.039 0.000 0.765 92 P CB 0.624 32.347 31.700 0.038 0.000 0.823 93 I N 2.346 122.813 120.570 -0.171 0.000 2.297 93 I HA 0.175 4.348 4.170 0.006 0.000 0.291 93 I C 0.805 176.826 176.117 -0.160 0.000 1.033 93 I CA -0.477 60.529 61.300 -0.489 0.000 1.253 93 I CB 0.569 38.265 38.000 -0.505 0.000 1.396 93 I HN 0.277 nan 8.210 nan 0.000 0.476 94 E N 4.481 124.660 120.200 -0.034 0.000 2.174 94 E HA 0.171 4.524 4.350 0.006 0.000 0.282 94 E C 0.831 177.471 176.600 0.068 0.000 0.992 94 E CA -0.079 56.346 56.400 0.042 0.000 0.803 94 E CB 1.677 31.444 29.700 0.111 0.000 1.090 94 E HN 0.476 nan 8.360 nan 0.000 0.396 95 S N 3.818 119.511 115.700 -0.012 0.000 2.383 95 S HA -0.153 4.320 4.470 0.006 0.000 0.229 95 S C 1.537 176.256 174.600 0.198 0.000 1.030 95 S CA 1.073 59.339 58.200 0.110 0.000 1.002 95 S CB -0.159 62.999 63.200 -0.071 0.000 0.829 95 S HN 0.617 nan 8.310 nan 0.000 0.467 96 L N 1.210 122.500 121.223 0.112 0.000 2.083 96 L HA 0.013 4.357 4.340 0.006 0.000 0.209 96 L C 2.398 179.357 176.870 0.148 0.000 1.083 96 L CA 1.317 56.230 54.840 0.122 0.000 0.752 96 L CB -0.927 41.171 42.059 0.065 0.000 0.899 96 L HN 0.198 nan 8.230 nan 0.000 0.433 97 V N -0.974 119.031 119.914 0.153 0.000 2.358 97 V HA -0.305 3.818 4.120 0.006 0.000 0.246 97 V C 2.462 178.670 176.094 0.190 0.000 1.047 97 V CA 1.778 64.167 62.300 0.149 0.000 1.035 97 V CB -0.417 31.511 31.823 0.175 0.000 0.658 97 V HN 0.375 nan 8.190 nan 0.000 0.452 98 M N -0.320 119.406 119.600 0.210 0.000 2.117 98 M HA -0.167 4.316 4.480 0.006 0.000 0.262 98 M C 2.405 178.969 176.300 0.440 0.000 1.065 98 M CA 1.991 57.387 55.300 0.160 0.000 1.114 98 M CB -0.541 31.819 32.600 -0.399 0.000 1.361 98 M HN 0.272 nan 8.290 nan 0.000 0.408 99 S N 0.526 116.547 115.700 0.534 0.000 2.383 99 S HA -0.046 4.427 4.470 0.006 0.000 0.227 99 S C 2.133 176.888 174.600 0.258 0.000 1.026 99 S CA 1.221 59.721 58.200 0.500 0.000 0.981 99 S CB -0.378 63.047 63.200 0.374 0.000 0.818 99 S HN 0.553 nan 8.310 nan 0.000 0.472 100 A N 1.537 124.464 122.820 0.180 0.000 1.902 100 A HA 0.062 4.385 4.320 0.006 0.000 0.217 100 A C 2.317 179.927 177.584 0.045 0.000 1.181 100 A CA 1.715 53.806 52.037 0.090 0.000 0.623 100 A CB -1.383 17.657 19.000 0.067 0.000 0.818 100 A HN 0.515 nan 8.150 nan 0.000 0.443 101 G N -0.221 108.623 108.800 0.072 0.000 2.418 101 G HA2 -0.148 3.815 3.960 0.006 0.000 0.217 101 G HA3 -0.148 3.815 3.960 0.006 0.000 0.217 101 G C 1.465 176.141 174.900 -0.374 0.000 1.158 101 G CA 1.201 46.264 45.100 -0.062 0.000 0.771 101 G HN 0.480 nan 8.290 nan 0.000 0.545 102 L N 1.025 122.089 121.223 -0.265 0.000 2.046 102 L HA 0.007 4.351 4.340 0.006 0.000 0.208 102 L C 2.847 179.637 176.870 -0.134 0.000 1.077 102 L CA 1.547 56.232 54.840 -0.258 0.000 0.747 102 L CB -0.441 41.708 42.059 0.149 0.000 0.896 102 L HN 0.108 nan 8.230 nan 0.000 0.432 103 R N -0.034 120.437 120.500 -0.048 0.000 2.096 103 R HA -0.037 4.306 4.340 0.006 0.000 0.235 103 R C 2.185 178.454 176.300 -0.052 0.000 1.127 103 R CA 1.293 57.372 56.100 -0.034 0.000 0.968 103 R CB -1.288 29.009 30.300 -0.005 0.000 0.861 103 R HN 0.495 nan 8.270 nan 0.000 0.440 104 A N 1.746 124.523 122.820 -0.071 0.000 1.933 104 A HA -0.095 4.228 4.320 0.006 0.000 0.218 104 A C 2.374 179.912 177.584 -0.076 0.000 1.175 104 A CA 1.101 53.099 52.037 -0.065 0.000 0.628 104 A CB -0.528 18.431 19.000 -0.068 0.000 0.814 104 A HN 0.175 nan 8.150 nan 0.000 0.444 105 L N -0.806 120.338 121.223 -0.131 0.000 2.109 105 L HA -0.146 4.198 4.340 0.006 0.000 0.207 105 L C 2.321 179.164 176.870 -0.045 0.000 1.086 105 L CA 1.235 56.015 54.840 -0.100 0.000 0.760 105 L CB -0.518 41.440 42.059 -0.168 0.000 0.910 105 L HN 0.461 nan 8.230 nan 0.000 0.437 106 E N -0.161 120.010 120.200 -0.049 0.000 2.401 106 E HA -0.227 4.126 4.350 0.006 0.000 0.199 106 E C 1.977 178.575 176.600 -0.004 0.000 1.023 106 E CA 0.556 56.945 56.400 -0.020 0.000 0.859 106 E CB 0.002 29.685 29.700 -0.028 0.000 0.780 106 E HN 0.603 nan 8.360 nan 0.000 0.523 107 Q N 0.104 119.899 119.800 -0.008 0.000 2.245 107 Q HA -0.131 4.212 4.340 0.006 0.000 0.201 107 Q C 1.967 177.974 176.000 0.012 0.000 0.955 107 Q CA 1.035 56.839 55.803 0.001 0.000 0.870 107 Q CB 0.147 28.883 28.738 -0.004 0.000 0.945 107 Q HN 0.418 nan 8.270 nan 0.000 0.461 108 Q N -1.018 118.791 119.800 0.016 0.000 2.322 108 Q HA 0.390 4.733 4.340 0.006 0.000 0.250 108 Q C 0.223 176.253 176.000 0.050 0.000 0.853 108 Q CA 0.100 55.920 55.803 0.029 0.000 0.951 108 Q CB 0.778 29.529 28.738 0.022 0.000 1.114 108 Q HN 0.069 nan 8.270 nan 0.000 0.523 109 A N 2.123 124.977 122.820 0.058 0.000 2.355 109 A HA 0.440 4.763 4.320 0.006 0.000 0.324 109 A C -0.681 176.974 177.584 0.118 0.000 1.117 109 A CA -0.389 51.707 52.037 0.099 0.000 0.785 109 A CB 1.078 20.142 19.000 0.107 0.000 1.254 109 A HN 0.262 nan 8.150 nan 0.000 0.453 110 D N -1.007 119.507 120.400 0.190 0.000 2.398 110 D HA 0.072 4.715 4.640 0.006 0.000 0.210 110 D C -0.394 176.067 176.300 0.269 0.000 1.094 110 D CA 0.047 54.176 54.000 0.215 0.000 0.839 110 D CB 0.047 41.005 40.800 0.264 0.000 0.963 110 D HN 0.446 nan 8.370 nan 0.000 0.506 111 W N 1.054 122.375 121.300 0.036 0.000 2.728 111 W HA 0.508 5.171 4.660 0.005 0.000 0.324 111 W C -1.838 174.681 176.519 0.002 0.000 1.012 111 W CA -0.696 56.605 57.345 -0.073 0.000 1.279 111 W CB 1.483 30.784 29.460 -0.265 0.000 1.289 111 W HN -0.305 nan 8.180 nan 0.000 0.418 112 V N 7.274 127.131 119.914 -0.094 0.000 2.495 112 V HA 0.464 4.587 4.120 0.006 0.000 0.298 112 V C -0.553 175.453 176.094 -0.145 0.000 1.031 112 V CA -1.053 61.238 62.300 -0.014 0.000 0.871 112 V CB 1.637 33.450 31.823 -0.017 0.000 0.988 112 V HN 0.486 nan 8.190 nan 0.000 0.432 113 L N 5.806 127.051 121.223 0.037 0.000 2.305 113 L HA 0.723 5.066 4.340 0.006 0.000 0.284 113 L C -0.968 175.985 176.870 0.139 0.000 1.013 113 L CA -0.411 54.451 54.840 0.037 0.000 0.819 113 L CB 1.617 43.775 42.059 0.164 0.000 1.227 113 L HN 0.473 nan 8.230 nan 0.000 0.417 114 V N 4.847 124.851 119.914 0.149 0.000 2.370 114 V HA 0.361 4.484 4.120 0.006 0.000 0.283 114 V C -0.073 175.961 176.094 -0.100 0.000 1.023 114 V CA -0.543 61.896 62.300 0.231 0.000 0.857 114 V CB 1.456 33.613 31.823 0.556 0.000 0.985 114 V HN 0.759 nan 8.190 nan 0.000 0.443 115 E N 3.202 123.312 120.200 -0.149 0.000 2.175 115 E HA 0.587 4.941 4.350 0.006 0.000 0.278 115 E C 0.395 176.750 176.600 -0.408 0.000 0.969 115 E CA -0.377 55.821 56.400 -0.337 0.000 0.796 115 E CB 1.730 31.333 29.700 -0.161 0.000 1.104 115 E HN 0.803 nan 8.360 nan 0.000 0.395 116 G N 2.218 110.581 108.800 -0.729 0.000 2.553 116 G HA2 0.519 4.482 3.960 0.006 0.000 0.278 116 G HA3 0.519 4.482 3.960 0.006 0.000 0.278 116 G C -0.889 173.800 174.900 -0.352 0.000 1.349 116 G CA -0.112 44.552 45.100 -0.727 0.000 1.037 116 G HN 0.580 nan 8.290 nan 0.000 0.508 117 A N -1.469 121.192 122.820 -0.265 0.000 2.343 117 A HA 0.811 5.134 4.320 0.006 0.000 0.316 117 A C 0.779 178.362 177.584 -0.001 0.000 1.104 117 A CA 0.656 52.699 52.037 0.009 0.000 0.768 117 A CB 0.721 19.849 19.000 0.213 0.000 1.213 117 A HN 2.578 nan 8.150 nan 0.000 0.456 118 G N 1.390 110.195 108.800 0.008 0.000 2.564 118 G HA2 0.197 4.160 3.960 0.006 0.000 0.273 118 G HA3 0.197 4.160 3.960 0.006 0.000 0.273 118 G C 0.765 175.668 174.900 0.005 0.000 1.242 118 G CA 0.292 45.403 45.100 0.019 0.000 0.951 118 G HN 1.994 nan 8.290 nan 0.000 0.564 119 G N -2.215 106.605 108.800 0.034 0.000 2.574 119 G HA2 0.411 4.375 3.960 0.006 0.000 0.248 119 G HA3 0.411 4.375 3.960 0.006 0.000 0.248 119 G C 0.972 175.933 174.900 0.102 0.000 1.422 119 G CA 0.632 45.772 45.100 0.068 0.000 1.051 119 G HN 0.951 nan 8.290 nan 0.000 0.560 120 W N -0.773 120.474 121.300 -0.087 0.000 2.355 120 W HA -0.029 4.633 4.660 0.005 0.000 0.309 120 W C 1.078 177.492 176.519 -0.174 0.000 1.206 120 W CA 0.725 57.955 57.345 -0.192 0.000 1.284 120 W CB -0.058 29.157 29.460 -0.408 0.000 1.145 120 W HN 0.218 nan 8.180 nan 0.000 0.502 121 F N 1.441 121.396 119.950 0.008 0.000 2.663 121 F HA 0.143 4.673 4.527 0.005 0.000 0.299 121 F C 0.763 176.511 175.800 -0.088 0.000 1.143 121 F CA 0.189 58.130 58.000 -0.098 0.000 1.387 121 F CB -0.930 38.086 39.000 0.025 0.000 1.019 121 F HN -0.446 nan 8.300 nan 0.000 0.523 122 T N 3.798 118.414 114.554 0.103 0.000 2.778 122 T HA 0.027 4.380 4.350 0.006 0.000 0.282 122 T C -2.321 172.383 174.700 0.006 0.000 0.983 122 T CA -0.667 61.486 62.100 0.088 0.000 1.193 122 T CB 0.177 69.133 68.868 0.147 0.000 0.938 122 T HN -0.095 nan 8.240 nan 0.000 0.523 123 P HA 0.208 nan 4.420 nan 0.000 0.271 123 P C 0.367 177.559 177.300 -0.179 0.000 1.216 123 P CA -0.174 62.781 63.100 -0.242 0.000 0.771 123 P CB 0.630 31.970 31.700 -0.601 0.000 0.864 124 L N 0.950 122.005 121.223 -0.281 0.000 2.470 124 L HA 0.150 4.493 4.340 0.006 0.000 0.219 124 L C 1.170 178.003 176.870 -0.061 0.000 1.071 124 L CA 0.573 55.255 54.840 -0.264 0.000 0.850 124 L CB 0.071 41.779 42.059 -0.584 0.000 1.040 124 L HN 0.478 nan 8.230 nan 0.000 0.475 125 S N -2.752 112.950 115.700 0.005 0.000 2.819 125 S HA 0.259 4.733 4.470 0.006 0.000 0.299 125 S C -0.168 174.446 174.600 0.023 0.000 1.192 125 S CA -0.641 57.603 58.200 0.073 0.000 0.847 125 S CB 1.196 64.473 63.200 0.128 0.000 1.224 125 S HN -0.066 nan 8.310 nan 0.000 0.537 126 D N 1.149 121.577 120.400 0.046 0.000 2.348 126 D HA 0.084 4.727 4.640 0.006 0.000 0.216 126 D C 1.454 177.751 176.300 -0.005 0.000 0.970 126 D CA 1.776 55.781 54.000 0.009 0.000 0.889 126 D CB -0.191 40.628 40.800 0.033 0.000 0.912 126 D HN 0.756 nan 8.370 nan 0.000 0.524 127 T N -3.136 111.440 114.554 0.037 0.000 3.091 127 T HA 0.219 4.572 4.350 0.006 0.000 0.277 127 T C -0.078 174.706 174.700 0.139 0.000 0.996 127 T CA -0.667 61.463 62.100 0.051 0.000 0.897 127 T CB -0.120 68.769 68.868 0.035 0.000 1.109 127 T HN -0.046 nan 8.240 nan 0.000 0.534 128 F N 2.912 122.818 119.950 -0.072 0.000 2.573 128 F HA 0.630 5.160 4.527 0.006 0.000 0.316 128 F C -0.468 175.282 175.800 -0.083 0.000 1.148 128 F CA -0.931 57.031 58.000 -0.064 0.000 0.940 128 F CB 1.813 40.775 39.000 -0.064 0.000 1.214 128 F HN 0.197 nan 8.300 nan 0.000 0.448 129 T N 1.830 116.210 114.554 -0.290 0.000 2.949 129 T HA 0.358 4.711 4.350 0.006 0.000 0.287 129 T C 0.683 175.042 174.700 -0.568 0.000 1.034 129 T CA -0.372 61.516 62.100 -0.353 0.000 1.018 129 T CB 1.075 69.903 68.868 -0.065 0.000 1.135 129 T HN 0.475 nan 8.240 nan 0.000 0.532 130 F N 1.168 120.813 119.950 -0.509 0.000 2.171 130 F HA 0.100 4.631 4.527 0.005 0.000 0.300 130 F C 2.769 178.242 175.800 -0.545 0.000 1.090 130 F CA 1.335 59.042 58.000 -0.489 0.000 1.293 130 F CB -1.013 37.790 39.000 -0.328 0.000 1.013 130 F HN 0.802 nan 8.300 nan 0.000 0.486 131 A N -0.270 122.247 122.820 -0.505 0.000 1.940 131 A HA -0.214 4.110 4.320 0.006 0.000 0.219 131 A C 2.044 179.479 177.584 -0.248 0.000 1.176 131 A CA 2.026 53.579 52.037 -0.808 0.000 0.631 131 A CB -0.827 17.630 19.000 -0.905 0.000 0.814 131 A HN 0.348 nan 8.150 nan 0.000 0.446 132 D N -1.538 118.825 120.400 -0.062 0.000 2.117 132 D HA -0.178 4.465 4.640 0.006 0.000 0.197 132 D C 1.581 178.001 176.300 0.200 0.000 0.987 132 D CA 1.322 55.398 54.000 0.126 0.000 0.829 132 D CB -0.407 40.575 40.800 0.303 0.000 0.961 132 D HN 0.785 nan 8.370 nan 0.000 0.460 133 W N 1.608 122.925 121.300 0.029 0.000 2.381 133 W HA -0.157 4.507 4.660 0.006 0.000 0.301 133 W C 2.095 178.597 176.519 -0.030 0.000 1.205 133 W CA 0.939 58.344 57.345 0.099 0.000 1.285 133 W CB -0.334 29.156 29.460 0.049 0.000 1.133 133 W HN -0.260 nan 8.180 nan 0.000 0.521 134 V N 0.500 120.328 119.914 -0.144 0.000 2.392 134 V HA -0.350 3.773 4.120 0.006 0.000 0.249 134 V C 2.197 178.142 176.094 -0.247 0.000 1.059 134 V CA 2.475 64.540 62.300 -0.392 0.000 1.051 134 V CB -1.427 30.054 31.823 -0.569 0.000 0.658 134 V HN 0.217 nan 8.190 nan 0.000 0.455 135 T N -1.004 113.484 114.554 -0.111 0.000 2.777 135 T HA -0.250 4.103 4.350 0.006 0.000 0.266 135 T C 1.899 176.547 174.700 -0.086 0.000 1.040 135 T CA 1.662 63.741 62.100 -0.034 0.000 1.141 135 T CB -0.196 68.702 68.868 0.051 0.000 0.868 135 T HN 0.511 nan 8.240 nan 0.000 0.444 136 Q N 0.462 120.191 119.800 -0.118 0.000 2.061 136 Q HA -0.148 4.195 4.340 0.006 0.000 0.204 136 Q C 2.047 177.916 176.000 -0.218 0.000 0.984 136 Q CA 1.234 56.957 55.803 -0.134 0.000 0.846 136 Q CB 0.059 28.730 28.738 -0.111 0.000 0.902 136 Q HN 0.366 nan 8.270 nan 0.000 0.421 137 E N 0.009 119.972 120.200 -0.395 0.000 2.427 137 E HA -0.081 4.273 4.350 0.006 0.000 0.196 137 E C 0.016 176.463 176.600 -0.255 0.000 1.028 137 E CA 0.238 56.394 56.400 -0.407 0.000 0.864 137 E CB 0.334 29.588 29.700 -0.744 0.000 0.813 137 E HN 0.315 nan 8.360 nan 0.000 0.514 138 Q N -0.227 119.459 119.800 -0.190 0.000 2.453 138 Q HA -0.207 4.136 4.340 0.006 0.000 0.294 138 Q C -0.371 175.564 176.000 -0.108 0.000 1.295 138 Q CA 0.613 56.348 55.803 -0.113 0.000 0.853 138 Q CB -2.346 26.340 28.738 -0.086 0.000 1.193 138 Q HN 0.351 nan 8.270 nan 0.000 0.461 139 L N 1.933 123.083 121.223 -0.122 0.000 2.380 139 L HA 0.271 4.614 4.340 0.006 0.000 0.273 139 L C -1.320 175.554 176.870 0.006 0.000 1.138 139 L CA -1.567 53.228 54.840 -0.074 0.000 0.832 139 L CB 0.204 42.243 42.059 -0.033 0.000 1.124 139 L HN -0.052 nan 8.230 nan 0.000 0.454 140 P HA 0.135 nan 4.420 nan 0.000 0.275 140 P C -0.902 176.516 177.300 0.197 0.000 1.228 140 P CA -0.229 62.918 63.100 0.078 0.000 0.786 140 P CB 1.385 33.120 31.700 0.059 0.000 0.927 141 V N 4.080 124.108 119.914 0.189 0.000 2.495 141 V HA 0.396 4.519 4.120 0.006 0.000 0.298 141 V C 0.490 176.681 176.094 0.162 0.000 1.031 141 V CA -0.663 61.778 62.300 0.236 0.000 0.871 141 V CB 1.615 33.546 31.823 0.179 0.000 0.988 141 V HN 0.398 nan 8.190 nan 0.000 0.432 142 I N 5.082 125.744 120.570 0.153 0.000 2.354 142 I HA 0.388 4.562 4.170 0.006 0.000 0.292 142 I C -0.679 175.488 176.117 0.083 0.000 0.989 142 I CA -0.667 60.687 61.300 0.090 0.000 1.188 142 I CB 1.766 39.788 38.000 0.036 0.000 1.342 142 I HN 0.430 nan 8.210 nan 0.000 0.457 143 L N 8.660 129.945 121.223 0.103 0.000 2.264 143 L HA 0.461 4.805 4.340 0.006 0.000 0.289 143 L C -0.586 176.370 176.870 0.144 0.000 1.044 143 L CA -0.190 54.708 54.840 0.096 0.000 0.807 143 L CB 1.334 43.429 42.059 0.060 0.000 1.192 143 L HN 0.285 nan 8.230 nan 0.000 0.425 144 V N 6.199 126.174 119.914 0.102 0.000 2.432 144 V HA 0.374 4.497 4.120 0.006 0.000 0.275 144 V C -0.114 176.065 176.094 0.141 0.000 1.043 144 V CA -0.582 61.791 62.300 0.121 0.000 0.925 144 V CB 1.441 33.303 31.823 0.066 0.000 0.985 144 V HN 0.543 nan 8.190 nan 0.000 0.466 145 V N 4.262 124.304 119.914 0.214 0.000 2.347 145 V HA 0.538 4.662 4.120 0.006 0.000 0.280 145 V C 0.850 177.049 176.094 0.175 0.000 1.021 145 V CA -0.473 61.943 62.300 0.193 0.000 0.847 145 V CB 1.487 33.453 31.823 0.238 0.000 0.990 145 V HN 0.955 nan 8.190 nan 0.000 0.444 146 G N 3.930 112.809 108.800 0.132 0.000 2.358 146 G HA2 0.416 4.379 3.960 0.006 0.000 0.273 146 G HA3 0.416 4.379 3.960 0.006 0.000 0.273 146 G C -0.286 174.684 174.900 0.117 0.000 1.215 146 G CA -0.236 44.933 45.100 0.116 0.000 0.910 146 G HN 0.569 nan 8.290 nan 0.000 0.467 147 V N 4.290 124.277 119.914 0.121 0.000 2.405 147 V HA 0.393 4.517 4.120 0.006 0.000 0.264 147 V C 0.454 176.549 176.094 0.002 0.000 1.048 147 V CA 0.112 62.472 62.300 0.099 0.000 0.966 147 V CB -0.396 31.520 31.823 0.154 0.000 1.015 147 V HN 0.967 nan 8.190 nan 0.000 0.477 148 K N 3.800 124.161 120.400 -0.065 0.000 2.607 148 K HA 0.571 4.894 4.320 0.006 0.000 0.287 148 K C -1.268 175.212 176.600 -0.200 0.000 0.996 148 K CA -1.234 54.969 56.287 -0.141 0.000 0.876 148 K CB 1.626 34.100 32.500 -0.044 0.000 1.496 148 K HN 0.280 nan 8.250 nan 0.000 0.415 149 L N 1.497 122.591 121.223 -0.214 0.000 2.559 149 L HA 0.236 4.580 4.340 0.006 0.000 0.274 149 L C 1.094 177.952 176.870 -0.020 0.000 1.205 149 L CA 2.581 57.350 54.840 -0.118 0.000 0.907 149 L CB 0.088 42.098 42.059 -0.082 0.000 1.153 149 L HN 1.041 nan 8.230 nan 0.000 0.490 150 G N 2.061 110.883 108.800 0.037 0.000 2.213 150 G HA2 -0.335 3.629 3.960 0.006 0.000 0.226 150 G HA3 -0.335 3.629 3.960 0.006 0.000 0.226 150 G C 0.975 175.776 174.900 -0.165 0.000 0.992 150 G CA 0.492 45.531 45.100 -0.102 0.000 0.632 150 G HN 1.199 nan 8.290 nan 0.000 0.511 151 C N 0.150 119.475 119.300 0.040 0.000 2.468 151 C HA 0.520 4.983 4.460 0.006 0.000 0.277 151 C C 2.546 177.552 174.990 0.027 0.000 1.400 151 C CA 0.908 59.968 59.018 0.070 0.000 1.770 151 C CB -1.244 26.577 27.740 0.135 0.000 1.905 151 C HN 0.488 nan 8.230 nan 0.000 0.519 152 I N 2.408 122.982 120.570 0.008 0.000 2.179 152 I HA -0.157 4.016 4.170 0.006 0.000 0.242 152 I C 2.765 178.817 176.117 -0.109 0.000 1.088 152 I CA 2.177 63.409 61.300 -0.113 0.000 1.357 152 I CB -0.674 37.197 38.000 -0.215 0.000 1.051 152 I HN 0.441 nan 8.210 nan 0.000 0.409 153 N N 0.792 119.425 118.700 -0.111 0.000 2.058 153 N HA -0.231 4.513 4.740 0.006 0.000 0.191 153 N C 1.913 177.416 175.510 -0.011 0.000 1.037 153 N CA 1.886 54.881 53.050 -0.092 0.000 0.848 153 N CB -0.288 38.117 38.487 -0.137 0.000 1.021 153 N HN 0.428 nan 8.380 nan 0.000 0.422 154 H N -1.144 117.919 119.070 -0.011 0.000 2.423 154 H HA 0.114 4.673 4.556 0.005 0.000 0.297 154 H C 1.845 177.146 175.328 -0.046 0.000 1.075 154 H CA 0.749 56.792 56.048 -0.008 0.000 1.342 154 H CB 0.068 29.840 29.762 0.016 0.000 1.395 154 H HN 0.396 nan 8.280 nan 0.000 0.530 155 A N 0.968 123.806 122.820 0.030 0.000 1.930 155 A HA -0.131 4.192 4.320 0.006 0.000 0.217 155 A C 2.241 179.747 177.584 -0.130 0.000 1.175 155 A CA 1.096 53.082 52.037 -0.084 0.000 0.627 155 A CB -0.193 18.695 19.000 -0.188 0.000 0.815 155 A HN 0.213 nan 8.150 nan 0.000 0.443 156 M N -0.526 119.005 119.600 -0.116 0.000 2.200 156 M HA 0.012 4.496 4.480 0.006 0.000 0.265 156 M C 2.134 178.378 176.300 -0.092 0.000 1.066 156 M CA 1.074 56.301 55.300 -0.122 0.000 1.127 156 M CB -1.183 31.352 32.600 -0.108 0.000 1.379 156 M HN 0.392 nan 8.290 nan 0.000 0.420 157 L N -0.527 120.674 121.223 -0.037 0.000 2.017 157 L HA -0.224 4.119 4.340 0.006 0.000 0.208 157 L C 2.441 179.269 176.870 -0.071 0.000 1.073 157 L CA 1.465 56.302 54.840 -0.007 0.000 0.745 157 L CB -1.063 41.038 42.059 0.070 0.000 0.894 157 L HN 0.284 nan 8.230 nan 0.000 0.432 158 T N -0.308 114.182 114.554 -0.106 0.000 2.777 158 T HA -0.132 4.221 4.350 0.006 0.000 0.266 158 T C 2.012 176.502 174.700 -0.349 0.000 1.040 158 T CA 1.165 63.122 62.100 -0.239 0.000 1.141 158 T CB -0.281 68.483 68.868 -0.173 0.000 0.868 158 T HN 0.432 nan 8.240 nan 0.000 0.444 159 A N 1.446 124.108 122.820 -0.263 0.000 1.883 159 A HA -0.206 4.117 4.320 0.006 0.000 0.217 159 A C 2.317 179.716 177.584 -0.308 0.000 1.186 159 A CA 1.653 53.525 52.037 -0.274 0.000 0.624 159 A CB -0.745 18.122 19.000 -0.222 0.000 0.822 159 A HN 0.492 nan 8.150 nan 0.000 0.444 160 Q N -0.740 118.891 119.800 -0.281 0.000 2.084 160 Q HA -0.123 4.220 4.340 0.006 0.000 0.202 160 Q C 2.188 177.906 176.000 -0.470 0.000 0.978 160 Q CA 1.700 57.267 55.803 -0.393 0.000 0.844 160 Q CB -0.253 28.347 28.738 -0.229 0.000 0.898 160 Q HN 0.502 nan 8.270 nan 0.000 0.426 161 V N 0.815 120.574 119.914 -0.259 0.000 2.427 161 V HA -0.250 3.873 4.120 0.006 0.000 0.248 161 V C 2.095 178.042 176.094 -0.245 0.000 1.051 161 V CA 1.378 63.599 62.300 -0.133 0.000 1.048 161 V CB -0.338 31.436 31.823 -0.081 0.000 0.666 161 V HN 0.342 nan 8.190 nan 0.000 0.456 162 I N -0.535 119.729 120.570 -0.509 0.000 2.226 162 I HA -0.290 3.883 4.170 0.006 0.000 0.245 162 I C 2.649 178.628 176.117 -0.231 0.000 1.100 162 I CA 1.559 62.555 61.300 -0.506 0.000 1.374 162 I CB -0.340 37.249 38.000 -0.684 0.000 1.057 162 I HN 0.362 nan 8.210 nan 0.000 0.413 163 Q N -0.202 119.443 119.800 -0.259 0.000 2.079 163 Q HA -0.211 4.132 4.340 0.006 0.000 0.200 163 Q C 2.068 178.024 176.000 -0.073 0.000 0.974 163 Q CA 1.520 57.213 55.803 -0.183 0.000 0.840 163 Q CB -0.224 28.365 28.738 -0.249 0.000 0.898 163 Q HN 0.670 nan 8.270 nan 0.000 0.430 164 H N -0.397 118.657 119.070 -0.026 0.000 2.491 164 H HA -0.004 4.555 4.556 0.006 0.000 0.290 164 H C 1.735 177.087 175.328 0.039 0.000 1.050 164 H CA 0.445 56.500 56.048 0.012 0.000 1.309 164 H CB 0.163 29.942 29.762 0.030 0.000 1.392 164 H HN 0.252 nan 8.280 nan 0.000 0.554 165 A N 0.427 123.338 122.820 0.153 0.000 2.235 165 A HA 0.200 4.523 4.320 0.006 0.000 0.208 165 A C 2.034 179.673 177.584 0.092 0.000 1.172 165 A CA 0.828 52.951 52.037 0.143 0.000 0.786 165 A CB -0.477 18.638 19.000 0.190 0.000 0.804 165 A HN 0.551 nan 8.150 nan 0.000 0.479 166 G N -1.482 107.356 108.800 0.064 0.000 2.143 166 G HA2 -0.221 3.742 3.960 0.006 0.000 0.249 166 G HA3 -0.221 3.742 3.960 0.006 0.000 0.249 166 G C 0.103 175.016 174.900 0.022 0.000 0.981 166 G CA 0.431 45.555 45.100 0.040 0.000 0.665 166 G HN 0.444 nan 8.290 nan 0.000 0.528 167 L N 0.468 121.700 121.223 0.015 0.000 2.439 167 L HA 0.565 4.908 4.340 0.006 0.000 0.259 167 L C 0.840 177.701 176.870 -0.015 0.000 1.129 167 L CA -0.625 54.219 54.840 0.007 0.000 0.803 167 L CB 1.114 43.190 42.059 0.029 0.000 1.161 167 L HN 0.095 nan 8.230 nan 0.000 0.462 168 T N 2.383 116.936 114.554 -0.001 0.000 2.771 168 T HA 0.322 4.675 4.350 0.006 0.000 0.291 168 T C -0.321 174.382 174.700 0.006 0.000 0.954 168 T CA -0.353 61.748 62.100 0.003 0.000 1.045 168 T CB 1.103 69.985 68.868 0.022 0.000 0.917 168 T HN 0.184 nan 8.240 nan 0.000 0.484 169 L N 4.035 125.250 121.223 -0.013 0.000 2.282 169 L HA 0.534 4.878 4.340 0.006 0.000 0.287 169 L C 1.177 178.075 176.870 0.047 0.000 1.075 169 L CA -0.111 54.726 54.840 -0.004 0.000 0.839 169 L CB -0.081 41.947 42.059 -0.052 0.000 1.219 169 L HN 0.791 nan 8.230 nan 0.000 0.434 170 A N 3.635 126.506 122.820 0.084 0.000 2.014 170 A HA 0.540 4.863 4.320 0.006 0.000 0.218 170 A C 1.047 178.680 177.584 0.081 0.000 1.163 170 A CA 1.069 53.167 52.037 0.102 0.000 0.652 170 A CB -0.494 18.608 19.000 0.169 0.000 0.808 170 A HN 0.900 nan 8.150 nan 0.000 0.449 171 G N -2.792 106.065 108.800 0.094 0.000 2.322 171 G HA2 0.419 4.383 3.960 0.006 0.000 0.295 171 G HA3 0.419 4.383 3.960 0.006 0.000 0.295 171 G C -1.274 173.748 174.900 0.203 0.000 1.369 171 G CA -0.242 44.932 45.100 0.123 0.000 0.821 171 G HN 0.883 nan 8.290 nan 0.000 0.536 172 W N -0.361 120.929 121.300 -0.016 0.000 2.962 172 W HA 0.795 5.457 4.660 0.004 0.000 0.341 172 W C -1.803 174.714 176.519 -0.003 0.000 1.155 172 W CA -1.495 55.842 57.345 -0.013 0.000 1.165 172 W CB 1.215 30.665 29.460 -0.017 0.000 1.435 172 W HN 0.582 nan 8.180 nan 0.000 0.546 173 V N 2.381 122.357 119.914 0.103 0.000 2.540 173 V HA 0.633 4.756 4.120 0.006 0.000 0.302 173 V C 0.086 176.214 176.094 0.055 0.000 1.035 173 V CA -0.835 61.415 62.300 -0.084 0.000 0.873 173 V CB 1.116 32.931 31.823 -0.013 0.000 0.992 173 V HN 0.750 nan 8.190 nan 0.000 0.428 174 A N 3.793 126.554 122.820 -0.099 0.000 2.289 174 A HA 0.702 5.025 4.320 0.006 0.000 0.298 174 A C -0.217 177.414 177.584 0.079 0.000 1.208 174 A CA -0.299 51.812 52.037 0.124 0.000 0.845 174 A CB 0.191 19.249 19.000 0.096 0.000 1.125 174 A HN 0.793 nan 8.150 nan 0.000 0.517 175 N N 1.899 120.670 118.700 0.120 0.000 2.407 175 N HA 0.333 5.077 4.740 0.006 0.000 0.277 175 N C -1.662 173.911 175.510 0.105 0.000 0.995 175 N CA -0.505 52.595 53.050 0.082 0.000 0.903 175 N CB 1.317 39.849 38.487 0.076 0.000 1.218 175 N HN 0.459 nan 8.380 nan 0.000 0.487 176 D N 3.235 123.691 120.400 0.093 0.000 2.468 176 D HA 0.063 4.706 4.640 0.006 0.000 0.218 176 D C 1.526 177.923 176.300 0.162 0.000 1.155 176 D CA -0.195 53.876 54.000 0.119 0.000 0.924 176 D CB 0.877 41.730 40.800 0.087 0.000 1.029 176 D HN 0.438 nan 8.370 nan 0.000 0.515 177 V N 0.644 120.638 119.914 0.133 0.000 2.809 177 V HA -0.024 4.099 4.120 0.006 0.000 0.256 177 V C 0.998 177.185 176.094 0.155 0.000 1.080 177 V CA 0.840 63.236 62.300 0.160 0.000 1.102 177 V CB -0.951 30.930 31.823 0.098 0.000 0.705 177 V HN 0.430 nan 8.190 nan 0.000 0.475 178 T N -3.016 111.529 114.554 -0.015 0.000 2.950 178 T HA 0.657 5.010 4.350 0.006 0.000 0.288 178 T C -2.823 171.546 174.700 -0.551 0.000 1.035 178 T CA -2.251 59.671 62.100 -0.296 0.000 1.028 178 T CB 1.515 70.252 68.868 -0.218 0.000 1.109 178 T HN 0.095 nan 8.240 nan 0.000 0.514 179 P HA 0.171 nan 4.420 nan 0.000 0.270 179 P C -2.431 174.653 177.300 -0.360 0.000 1.216 179 P CA -0.748 61.892 63.100 -0.766 0.000 0.788 179 P CB -0.871 30.317 31.700 -0.854 0.000 0.883 180 P HA 0.099 nan 4.420 nan 0.000 0.260 180 P C 0.191 177.393 177.300 -0.163 0.000 1.185 180 P CA 0.857 63.829 63.100 -0.213 0.000 0.763 180 P CB 0.087 31.694 31.700 -0.156 0.000 0.776 181 G N 2.236 110.962 108.800 -0.123 0.000 2.509 181 G HA2 0.241 4.205 3.960 0.006 0.000 0.328 181 G HA3 0.241 4.205 3.960 0.006 0.000 0.328 181 G C 0.649 175.535 174.900 -0.023 0.000 1.194 181 G CA -0.625 44.427 45.100 -0.080 0.000 0.967 181 G HN 0.389 nan 8.290 nan 0.000 0.488 182 K N -0.620 119.767 120.400 -0.022 0.000 2.057 182 K HA -0.042 4.281 4.320 0.006 0.000 0.207 182 K C 1.154 177.779 176.600 0.041 0.000 1.049 182 K CA 0.867 57.157 56.287 0.006 0.000 0.931 182 K CB 0.049 32.547 32.500 -0.003 0.000 0.714 182 K HN 0.218 nan 8.250 nan 0.000 0.440 183 R N 0.076 120.604 120.500 0.048 0.000 2.694 183 R HA 0.040 4.383 4.340 0.006 0.000 0.334 183 R C 1.070 177.460 176.300 0.151 0.000 1.143 183 R CA -0.027 56.136 56.100 0.106 0.000 1.073 183 R CB -0.295 30.096 30.300 0.151 0.000 1.366 183 R HN 0.413 nan 8.270 nan 0.000 0.577 184 H N 0.936 120.025 119.070 0.032 0.000 2.319 184 H HA -0.090 4.469 4.556 0.006 0.000 0.299 184 H C 1.444 176.836 175.328 0.106 0.000 1.092 184 H CA 2.029 58.106 56.048 0.050 0.000 1.302 184 H CB 0.561 30.330 29.762 0.012 0.000 1.373 184 H HN 0.249 nan 8.280 nan 0.000 0.497 185 A N 0.878 123.764 122.820 0.109 0.000 1.902 185 A HA -0.185 4.138 4.320 0.006 0.000 0.217 185 A C 2.300 179.901 177.584 0.030 0.000 1.181 185 A CA 1.865 53.932 52.037 0.050 0.000 0.623 185 A CB -0.354 18.694 19.000 0.080 0.000 0.818 185 A HN 0.513 nan 8.150 nan 0.000 0.443 186 E N -1.417 118.821 120.200 0.064 0.000 2.106 186 E HA -0.121 4.232 4.350 0.006 0.000 0.192 186 E C 1.699 178.310 176.600 0.018 0.000 0.984 186 E CA 1.160 57.585 56.400 0.043 0.000 0.806 186 E CB -0.394 29.341 29.700 0.058 0.000 0.750 186 E HN 0.734 nan 8.360 nan 0.000 0.458 187 Y N 0.082 120.340 120.300 -0.068 0.000 2.181 187 Y HA -0.185 4.370 4.550 0.008 0.000 0.288 187 Y C 2.123 177.975 175.900 -0.079 0.000 1.146 187 Y CA 1.188 59.240 58.100 -0.079 0.000 1.164 187 Y CB -0.057 38.350 38.460 -0.087 0.000 0.982 187 Y HN 0.055 nan 8.280 nan 0.000 0.515 188 M N -0.949 118.665 119.600 0.022 0.000 2.117 188 M HA -0.212 4.271 4.480 0.006 0.000 0.262 188 M C 2.050 178.394 176.300 0.073 0.000 1.065 188 M CA 1.829 57.156 55.300 0.046 0.000 1.114 188 M CB -1.530 31.037 32.600 -0.055 0.000 1.361 188 M HN 0.178 nan 8.290 nan 0.000 0.408 189 T N 0.352 114.919 114.554 0.022 0.000 2.746 189 T HA -0.110 4.243 4.350 0.006 0.000 0.267 189 T C 1.829 176.516 174.700 -0.022 0.000 1.039 189 T CA 1.955 64.064 62.100 0.015 0.000 1.142 189 T CB -0.343 68.525 68.868 0.000 0.000 0.866 189 T HN 0.406 nan 8.240 nan 0.000 0.444 190 T N 2.401 116.903 114.554 -0.087 0.000 2.708 190 T HA 0.044 4.397 4.350 0.006 0.000 0.266 190 T C 1.995 176.598 174.700 -0.162 0.000 1.037 190 T CA 0.888 62.899 62.100 -0.148 0.000 1.146 190 T CB -0.455 68.255 68.868 -0.262 0.000 0.865 190 T HN 0.235 nan 8.240 nan 0.000 0.435 191 L N 0.699 121.819 121.223 -0.172 0.000 2.083 191 L HA -0.110 4.233 4.340 0.006 0.000 0.209 191 L C 2.921 179.638 176.870 -0.255 0.000 1.083 191 L CA 1.154 55.806 54.840 -0.314 0.000 0.752 191 L CB -1.012 40.823 42.059 -0.375 0.000 0.899 191 L HN 0.278 nan 8.230 nan 0.000 0.433 192 T N -0.978 113.627 114.554 0.085 0.000 2.746 192 T HA -0.234 4.120 4.350 0.006 0.000 0.267 192 T C 2.038 176.779 174.700 0.069 0.000 1.039 192 T CA 1.275 63.518 62.100 0.239 0.000 1.142 192 T CB -0.197 68.818 68.868 0.245 0.000 0.866 192 T HN 0.248 nan 8.240 nan 0.000 0.444 193 R N 0.327 120.824 120.500 -0.004 0.000 2.075 193 R HA 0.055 4.399 4.340 0.006 0.000 0.232 193 R C 2.324 178.584 176.300 -0.067 0.000 1.126 193 R CA 1.288 57.371 56.100 -0.028 0.000 0.963 193 R CB -0.148 30.127 30.300 -0.042 0.000 0.858 193 R HN 0.401 nan 8.270 nan 0.000 0.435 194 M N -0.162 119.362 119.600 -0.126 0.000 2.435 194 M HA 0.116 4.599 4.480 0.006 0.000 0.265 194 M C 0.391 176.577 176.300 -0.189 0.000 1.104 194 M CA 0.485 55.693 55.300 -0.153 0.000 1.140 194 M CB 0.460 32.953 32.600 -0.179 0.000 1.372 194 M HN -0.020 nan 8.290 nan 0.000 0.456 195 I N 3.489 123.893 120.570 -0.276 0.000 2.352 195 I HA 0.118 4.291 4.170 0.006 0.000 0.290 195 I C -1.688 174.346 176.117 -0.139 0.000 1.036 195 I CA -1.687 59.426 61.300 -0.312 0.000 1.336 195 I CB 0.772 38.349 38.000 -0.705 0.000 1.407 195 I HN -0.086 nan 8.210 nan 0.000 0.497 196 P HA 0.312 nan 4.420 nan 0.000 0.220 196 P C -0.747 176.561 177.300 0.014 0.000 1.806 196 P CA 0.116 63.196 63.100 -0.033 0.000 0.976 196 P CB 0.173 31.841 31.700 -0.054 0.000 1.952 197 A N 2.239 125.109 122.820 0.084 0.000 2.597 197 A HA 0.643 4.966 4.320 0.006 0.000 0.292 197 A C -3.102 174.624 177.584 0.237 0.000 1.057 197 A CA -1.300 50.818 52.037 0.135 0.000 0.674 197 A CB 0.788 19.871 19.000 0.137 0.000 1.278 197 A HN 0.042 nan 8.150 nan 0.000 0.416 198 P HA 0.337 nan 4.420 nan 0.000 0.271 198 P C -0.508 176.778 177.300 -0.023 0.000 1.216 198 P CA -0.146 63.012 63.100 0.096 0.000 0.776 198 P CB 0.647 32.367 31.700 0.032 0.000 0.881 199 L N 4.197 125.290 121.223 -0.217 0.000 2.369 199 L HA 0.072 4.415 4.340 0.006 0.000 0.279 199 L C 0.912 177.525 176.870 -0.429 0.000 1.108 199 L CA 0.324 54.696 54.840 -0.779 0.000 0.852 199 L CB -0.507 41.141 42.059 -0.685 0.000 1.169 199 L HN 0.306 nan 8.230 nan 0.000 0.452 200 L N 5.225 126.204 121.223 -0.407 0.000 2.492 200 L HA 0.414 4.757 4.340 0.006 0.000 0.223 200 L C 1.087 177.847 176.870 -0.182 0.000 1.132 200 L CA 0.438 55.149 54.840 -0.214 0.000 0.850 200 L CB -0.776 41.193 42.059 -0.149 0.000 0.966 200 L HN 0.897 nan 8.230 nan 0.000 0.454 201 G N -0.050 108.600 108.800 -0.250 0.000 2.336 201 G HA2 0.124 4.088 3.960 0.006 0.000 0.300 201 G HA3 0.124 4.088 3.960 0.006 0.000 0.300 201 G C -1.912 172.888 174.900 -0.166 0.000 1.375 201 G CA -0.728 44.287 45.100 -0.142 0.000 0.885 201 G HN -0.073 nan 8.290 nan 0.000 0.599 202 E N -0.322 119.829 120.200 -0.082 0.000 2.218 202 E HA 0.596 4.950 4.350 0.006 0.000 0.263 202 E C -0.848 175.668 176.600 -0.141 0.000 0.879 202 E CA -0.808 55.540 56.400 -0.086 0.000 0.762 202 E CB 1.507 31.179 29.700 -0.047 0.000 1.166 202 E HN 0.428 nan 8.360 nan 0.000 0.415 203 I N 7.007 127.493 120.570 -0.140 0.000 2.331 203 I HA 0.300 4.473 4.170 0.006 0.000 0.292 203 I C -1.951 174.015 176.117 -0.252 0.000 0.998 203 I CA -2.041 59.097 61.300 -0.271 0.000 1.267 203 I CB 1.272 39.216 38.000 -0.094 0.000 1.386 203 I HN 0.416 nan 8.210 nan 0.000 0.476 204 P HA -0.062 nan 4.420 nan 0.000 0.274 204 P C -0.946 176.321 177.300 -0.055 0.000 1.256 204 P CA -0.533 62.444 63.100 -0.205 0.000 0.795 204 P CB 0.515 32.050 31.700 -0.276 0.000 1.038 205 W N 2.735 123.958 121.300 -0.128 0.000 2.381 205 W HA 0.276 4.936 4.660 0.001 0.000 0.321 205 W C -1.063 175.415 176.519 -0.067 0.000 1.407 205 W CA 0.285 57.580 57.345 -0.083 0.000 1.274 205 W CB -0.410 29.003 29.460 -0.077 0.000 1.310 205 W HN 0.122 nan 8.180 nan 0.000 0.551 206 L N 8.559 129.429 121.223 -0.589 0.000 2.417 206 L HA 0.329 4.673 4.340 0.006 0.000 0.259 206 L C 1.340 177.758 176.870 -0.754 0.000 1.023 206 L CA -0.394 54.098 54.840 -0.580 0.000 0.901 206 L CB 0.707 42.607 42.059 -0.265 0.000 1.227 206 L HN 0.751 nan 8.230 nan 0.000 0.454 207 A N 1.916 124.043 122.820 -1.156 0.000 1.896 207 A HA -0.193 4.131 4.320 0.006 0.000 0.220 207 A C 1.210 178.595 177.584 -0.331 0.000 1.206 207 A CA 1.558 53.131 52.037 -0.773 0.000 0.647 207 A CB -0.142 18.439 19.000 -0.697 0.000 0.828 207 A HN 0.651 nan 8.150 nan 0.000 0.455 208 E N 0.769 120.809 120.200 -0.266 0.000 2.046 208 E HA 0.185 4.538 4.350 0.006 0.000 0.279 208 E C -0.988 175.539 176.600 -0.122 0.000 0.989 208 E CA -0.470 55.842 56.400 -0.147 0.000 0.798 208 E CB -0.111 29.523 29.700 -0.110 0.000 1.086 208 E HN 0.357 nan 8.360 nan 0.000 0.399 209 N N 4.791 123.436 118.700 -0.090 0.000 2.667 209 N HA -0.160 4.583 4.740 0.006 0.000 0.263 209 N C -2.145 173.335 175.510 -0.050 0.000 1.038 209 N CA 0.738 53.755 53.050 -0.056 0.000 0.749 209 N CB -0.569 37.895 38.487 -0.038 0.000 0.892 209 N HN 0.520 nan 8.380 nan 0.000 0.546 210 P HA -0.076 nan 4.420 nan 0.000 0.234 210 P C 0.493 177.786 177.300 -0.012 0.000 1.167 210 P CA 1.000 64.073 63.100 -0.045 0.000 0.763 210 P CB 0.375 32.037 31.700 -0.062 0.000 0.835 211 E N 0.418 120.614 120.200 -0.006 0.000 2.216 211 E HA -0.074 4.280 4.350 0.006 0.000 0.192 211 E C 1.439 178.043 176.600 0.007 0.000 0.988 211 E CA 1.052 57.456 56.400 0.007 0.000 0.834 211 E CB -0.838 28.869 29.700 0.013 0.000 0.772 211 E HN 0.467 nan 8.360 nan 0.000 0.479 212 N N 0.169 118.868 118.700 -0.002 0.000 2.373 212 N HA 0.175 4.918 4.740 0.006 0.000 0.181 212 N C 0.101 175.607 175.510 -0.006 0.000 1.082 212 N CA 0.226 53.274 53.050 -0.003 0.000 0.885 212 N CB 0.401 38.884 38.487 -0.008 0.000 0.977 212 N HN 0.047 nan 8.380 nan 0.000 0.462 213 A N 0.890 123.706 122.820 -0.006 0.000 2.386 213 A HA 0.586 4.910 4.320 0.006 0.000 0.248 213 A C 0.241 177.829 177.584 0.007 0.000 1.082 213 A CA -0.423 51.614 52.037 -0.001 0.000 0.789 213 A CB 0.194 19.198 19.000 0.006 0.000 1.025 213 A HN 0.238 nan 8.150 nan 0.000 0.490 214 A N 1.624 124.443 122.820 -0.003 0.000 2.527 214 A HA 0.476 4.800 4.320 0.006 0.000 0.313 214 A C 1.059 178.624 177.584 -0.031 0.000 1.410 214 A CA 0.296 52.315 52.037 -0.029 0.000 1.060 214 A CB -0.837 18.130 19.000 -0.054 0.000 1.137 214 A HN 1.311 nan 8.150 nan 0.000 0.542 215 T N -1.169 113.387 114.554 0.004 0.000 3.044 215 T HA 0.172 4.526 4.350 0.006 0.000 0.260 215 T C 1.677 176.366 174.700 -0.019 0.000 1.019 215 T CA 0.769 62.921 62.100 0.087 0.000 0.921 215 T CB 0.295 69.279 68.868 0.195 0.000 1.053 215 T HN 0.593 nan 8.240 nan 0.000 0.533 216 G N 3.290 112.041 108.800 -0.081 0.000 2.469 216 G HA2 -0.306 3.657 3.960 0.006 0.000 0.220 216 G HA3 -0.306 3.657 3.960 0.006 0.000 0.220 216 G C 1.494 176.302 174.900 -0.153 0.000 1.136 216 G CA 1.150 46.192 45.100 -0.098 0.000 0.759 216 G HN 0.761 nan 8.290 nan 0.000 0.562 217 K N -0.654 119.573 120.400 -0.287 0.000 2.360 217 K HA -0.057 4.267 4.320 0.006 0.000 0.201 217 K C 1.693 178.089 176.600 -0.340 0.000 1.046 217 K CA 1.150 57.230 56.287 -0.346 0.000 0.945 217 K CB -0.379 31.847 32.500 -0.457 0.000 0.750 217 K HN 0.376 nan 8.250 nan 0.000 0.464 218 Y N 1.066 121.341 120.300 -0.041 0.000 2.546 218 Y HA 0.190 4.744 4.550 0.006 0.000 0.287 218 Y C 0.541 176.406 175.900 -0.058 0.000 1.158 218 Y CA -0.565 57.509 58.100 -0.044 0.000 1.307 218 Y CB 0.230 38.668 38.460 -0.036 0.000 1.036 218 Y HN -0.002 nan 8.280 nan 0.000 0.532 219 I N 0.825 121.413 120.570 0.031 0.000 2.392 219 I HA 0.103 4.276 4.170 0.006 0.000 0.295 219 I C 0.047 176.142 176.117 -0.035 0.000 0.985 219 I CA -0.814 60.479 61.300 -0.011 0.000 1.221 219 I CB 1.246 39.233 38.000 -0.022 0.000 1.366 219 I HN 0.162 nan 8.210 nan 0.000 0.467 220 N N 5.537 124.213 118.700 -0.041 0.000 2.589 220 N HA 0.136 4.879 4.740 0.006 0.000 0.232 220 N C 0.756 176.248 175.510 -0.030 0.000 1.015 220 N CA -0.456 52.573 53.050 -0.036 0.000 0.931 220 N CB 0.946 39.412 38.487 -0.034 0.000 1.150 220 N HN 0.487 nan 8.380 nan 0.000 0.512 221 L N 4.402 125.610 121.223 -0.024 0.000 2.362 221 L HA 0.035 4.378 4.340 0.006 0.000 0.219 221 L C 2.288 179.178 176.870 0.033 0.000 1.134 221 L CA 1.104 55.942 54.840 -0.003 0.000 0.807 221 L CB -0.209 41.843 42.059 -0.011 0.000 0.927 221 L HN 0.694 nan 8.230 nan 0.000 0.447 222 A N -0.955 121.881 122.820 0.026 0.000 2.125 222 A HA -0.128 4.196 4.320 0.006 0.000 0.219 222 A C 2.052 179.659 177.584 0.038 0.000 1.156 222 A CA 1.381 53.442 52.037 0.040 0.000 0.671 222 A CB -0.668 18.346 19.000 0.024 0.000 0.794 222 A HN 0.485 nan 8.150 nan 0.000 0.459 223 L N -0.989 120.245 121.223 0.018 0.000 2.558 223 L HA 0.198 4.541 4.340 0.006 0.000 0.225 223 L C 0.950 177.835 176.870 0.024 0.000 1.128 223 L CA -0.189 54.660 54.840 0.014 0.000 0.868 223 L CB -0.211 41.840 42.059 -0.013 0.000 1.006 223 L HN 0.298 nan 8.230 nan 0.000 0.454 224 L N 0.000 121.239 121.223 0.027 0.000 2.949 224 L HA 0.000 4.343 4.340 0.006 0.000 0.249 224 L CA 0.000 54.858 54.840 0.030 0.000 0.813 224 L CB 0.000 42.009 42.059 -0.083 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502