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 1bfu_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQTVPYGIPL IKADKVQAQG FKGANVKVAV LDTGIQASHP DLNVVGGASF DATA SEQUENCE VAGEAXYNTD GNGHGTHVAG TVAALDNTTG VLGVAPSVSL YAVKVLNSSG DATA SEQUENCE SGSYSGIVSG IEWATTNGMD VINMSLGGAS GSTAMKQAVD NAYARGVVVV DATA SEQUENCE AAAGNSGNSG STNTIGYPAK YDSVIAVGAV DSNSNRASFS SVGAELEVMA DATA SEQUENCE PGAGVYSTYP TNTYATLNGT SMASPHVAGA AALILSKHPN LSASQVRNRL DATA SEQUENCE SSTATYLGSS FYYGKGLINV EAAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 Q N 1.508 121.295 119.800 -0.021 0.000 2.325 2 Q HA 0.606 4.955 4.340 0.015 0.000 0.262 2 Q C -0.583 175.399 176.000 -0.030 0.000 0.968 2 Q CA -0.219 55.562 55.803 -0.037 0.000 0.877 2 Q CB 1.147 29.869 28.738 -0.026 0.000 1.253 2 Q HN 0.713 nan 8.270 nan 0.000 0.448 3 T N 2.584 117.116 114.554 -0.038 0.000 2.909 3 T HA 0.349 4.708 4.350 0.015 0.000 0.289 3 T C -0.622 174.087 174.700 0.015 0.000 1.005 3 T CA -0.428 61.671 62.100 -0.001 0.000 1.084 3 T CB 1.041 69.933 68.868 0.041 0.000 0.975 3 T HN 0.439 nan 8.240 nan 0.000 0.509 4 V N 5.507 125.438 119.914 0.029 0.000 2.304 4 V HA 0.292 4.421 4.120 0.015 0.000 0.278 4 V C -2.166 173.965 176.094 0.062 0.000 1.018 4 V CA -1.912 60.410 62.300 0.035 0.000 0.814 4 V CB 0.741 32.581 31.823 0.028 0.000 1.021 4 V HN 0.746 nan 8.190 nan 0.000 0.440 5 P HA -0.015 nan 4.420 nan 0.000 0.265 5 P C 0.666 177.988 177.300 0.037 0.000 1.187 5 P CA -0.008 63.139 63.100 0.078 0.000 0.766 5 P CB 0.257 31.984 31.700 0.046 0.000 0.820 6 Y N 1.632 121.976 120.300 0.073 0.000 2.365 6 Y HA -0.160 4.396 4.550 0.010 0.000 0.287 6 Y C 2.087 178.016 175.900 0.049 0.000 1.162 6 Y CA 1.545 59.673 58.100 0.047 0.000 1.260 6 Y CB -1.566 36.913 38.460 0.032 0.000 0.976 6 Y HN 0.380 nan 8.280 nan 0.000 0.548 7 G N 1.981 110.369 108.800 -0.687 0.000 2.440 7 G HA2 -0.335 3.634 3.960 0.015 0.000 0.218 7 G HA3 -0.335 3.634 3.960 0.015 0.000 0.218 7 G C 1.589 176.414 174.900 -0.125 0.000 1.154 7 G CA 1.819 46.614 45.100 -0.509 0.000 0.767 7 G HN 0.722 nan 8.290 nan 0.000 0.552 8 I N 0.362 120.930 120.570 -0.004 0.000 2.252 8 I HA 0.040 4.219 4.170 0.015 0.000 0.245 8 I C -0.325 175.814 176.117 0.037 0.000 1.102 8 I CA 1.051 62.377 61.300 0.043 0.000 1.385 8 I CB -1.124 36.902 38.000 0.043 0.000 1.064 8 I HN 0.054 nan 8.210 nan 0.000 0.414 9 P HA -0.079 nan 4.420 nan 0.000 0.217 9 P C 2.079 179.412 177.300 0.055 0.000 1.151 9 P CA 0.915 64.047 63.100 0.053 0.000 0.828 9 P CB -0.144 31.595 31.700 0.065 0.000 0.788 10 L N 0.493 121.757 121.223 0.068 0.000 2.079 10 L HA -0.117 4.232 4.340 0.015 0.000 0.210 10 L C 1.836 178.725 176.870 0.031 0.000 1.081 10 L CA 1.820 56.704 54.840 0.073 0.000 0.752 10 L CB -1.226 40.914 42.059 0.135 0.000 0.896 10 L HN -0.030 nan 8.230 nan 0.000 0.433 11 I N -5.012 115.564 120.570 0.009 0.000 3.793 11 I HA 0.180 4.359 4.170 0.015 0.000 0.315 11 I C 0.874 177.010 176.117 0.032 0.000 1.275 11 I CA -0.043 61.265 61.300 0.013 0.000 1.214 11 I CB -0.219 37.783 38.000 0.004 0.000 1.018 11 I HN 0.075 nan 8.210 nan 0.000 0.439 12 K N 0.636 121.058 120.400 0.037 0.000 3.339 12 K HA -0.200 4.129 4.320 0.015 0.000 0.299 12 K C 1.113 177.741 176.600 0.047 0.000 1.270 12 K CA 0.669 56.981 56.287 0.041 0.000 0.875 12 K CB -1.823 30.700 32.500 0.038 0.000 1.298 12 K HN 0.625 nan 8.250 nan 0.000 0.485 13 A N 0.889 123.740 122.820 0.051 0.000 2.015 13 A HA -0.191 4.138 4.320 0.015 0.000 0.219 13 A C 1.792 179.408 177.584 0.054 0.000 1.163 13 A CA 1.678 53.749 52.037 0.057 0.000 0.646 13 A CB -0.264 18.775 19.000 0.064 0.000 0.806 13 A HN 0.564 nan 8.150 nan 0.000 0.448 14 D N 0.137 120.565 120.400 0.047 0.000 2.178 14 D HA -0.169 4.480 4.640 0.015 0.000 0.202 14 D C 1.599 177.925 176.300 0.044 0.000 0.974 14 D CA 1.418 55.443 54.000 0.041 0.000 0.841 14 D CB -0.346 40.476 40.800 0.036 0.000 0.953 14 D HN 0.388 nan 8.370 nan 0.000 0.478 15 K N 0.331 120.760 120.400 0.048 0.000 2.062 15 K HA 0.010 4.339 4.320 0.015 0.000 0.205 15 K C 2.290 178.933 176.600 0.073 0.000 1.051 15 K CA 0.623 56.942 56.287 0.052 0.000 0.941 15 K CB 0.000 32.529 32.500 0.048 0.000 0.719 15 K HN -0.021 nan 8.250 nan 0.000 0.440 16 V N 1.432 121.397 119.914 0.084 0.000 2.358 16 V HA -0.256 3.873 4.120 0.015 0.000 0.246 16 V C 2.149 178.336 176.094 0.156 0.000 1.047 16 V CA 1.641 64.019 62.300 0.130 0.000 1.035 16 V CB -0.484 31.404 31.823 0.108 0.000 0.658 16 V HN 0.353 nan 8.190 nan 0.000 0.452 17 Q N 0.090 119.947 119.800 0.096 0.000 2.084 17 Q HA -0.176 4.173 4.340 0.015 0.000 0.202 17 Q C 2.455 178.470 176.000 0.024 0.000 0.978 17 Q CA 1.724 57.563 55.803 0.061 0.000 0.844 17 Q CB -0.455 28.306 28.738 0.039 0.000 0.898 17 Q HN 0.661 nan 8.270 nan 0.000 0.426 18 A N 0.996 123.835 122.820 0.031 0.000 2.024 18 A HA -0.259 4.070 4.320 0.015 0.000 0.220 18 A C 1.886 179.470 177.584 -0.001 0.000 1.164 18 A CA 1.485 53.530 52.037 0.012 0.000 0.643 18 A CB -0.405 18.609 19.000 0.024 0.000 0.806 18 A HN 0.364 nan 8.150 nan 0.000 0.451 19 Q N -2.284 117.537 119.800 0.036 0.000 2.297 19 Q HA 0.171 4.520 4.340 0.015 0.000 0.204 19 Q C 1.298 177.170 176.000 -0.213 0.000 0.962 19 Q CA 0.760 56.582 55.803 0.032 0.000 0.879 19 Q CB 0.014 28.915 28.738 0.272 0.000 0.947 19 Q HN 0.912 nan 8.270 nan 0.000 0.462 20 G N -0.603 108.048 108.800 -0.248 0.000 2.192 20 G HA2 -0.188 3.781 3.960 0.015 0.000 0.193 20 G HA3 -0.188 3.781 3.960 0.015 0.000 0.193 20 G C -0.400 174.163 174.900 -0.561 0.000 0.999 20 G CA -0.617 44.230 45.100 -0.422 0.000 0.659 20 G HN 0.174 nan 8.290 nan 0.000 0.503 21 F N 1.316 121.255 119.950 -0.017 0.000 2.371 21 F HA 0.614 5.150 4.527 0.015 0.000 0.363 21 F C 1.110 176.904 175.800 -0.009 0.000 1.122 21 F CA -0.552 57.435 58.000 -0.021 0.000 1.129 21 F CB 1.727 40.704 39.000 -0.038 0.000 1.173 21 F HN -0.053 nan 8.300 nan 0.000 0.489 22 K N 1.264 121.729 120.400 0.109 0.000 2.469 22 K HA 0.362 4.691 4.320 0.015 0.000 0.204 22 K C 1.030 177.673 176.600 0.072 0.000 1.047 22 K CA 0.132 56.462 56.287 0.071 0.000 1.072 22 K CB 1.196 33.711 32.500 0.025 0.000 0.863 22 K HN 0.858 nan 8.250 nan 0.000 0.530 23 G N 1.363 110.221 108.800 0.098 0.000 2.141 23 G HA2 -0.292 3.677 3.960 0.015 0.000 0.242 23 G HA3 -0.292 3.677 3.960 0.015 0.000 0.242 23 G C 0.284 175.227 174.900 0.072 0.000 0.982 23 G CA -0.114 45.035 45.100 0.081 0.000 0.662 23 G HN 0.454 nan 8.290 nan 0.000 0.527 24 A N -0.186 122.674 122.820 0.067 0.000 2.561 24 A HA 0.493 4.822 4.320 0.015 0.000 0.234 24 A C 1.350 178.971 177.584 0.061 0.000 1.055 24 A CA 1.674 53.743 52.037 0.053 0.000 0.756 24 A CB -0.268 18.755 19.000 0.038 0.000 0.986 24 A HN 1.572 nan 8.150 nan 0.000 0.505 25 N N -1.361 117.374 118.700 0.058 0.000 2.936 25 N HA -0.167 4.582 4.740 0.015 0.000 0.236 25 N C -0.301 175.252 175.510 0.072 0.000 0.930 25 N CA 1.272 54.359 53.050 0.062 0.000 0.966 25 N CB -1.545 36.974 38.487 0.052 0.000 1.090 25 N HN 0.491 nan 8.380 nan 0.000 0.592 26 V N 1.116 121.077 119.914 0.078 0.000 2.465 26 V HA 0.204 4.333 4.120 0.015 0.000 0.279 26 V C 0.623 176.788 176.094 0.119 0.000 1.045 26 V CA -0.272 62.078 62.300 0.082 0.000 0.938 26 V CB 1.688 33.556 31.823 0.075 0.000 0.986 26 V HN 0.031 nan 8.190 nan 0.000 0.467 27 K N 4.029 124.500 120.400 0.119 0.000 2.292 27 K HA 0.534 4.863 4.320 0.015 0.000 0.270 27 K C -1.050 175.648 176.600 0.163 0.000 1.062 27 K CA -0.355 56.045 56.287 0.187 0.000 0.916 27 K CB 1.562 34.096 32.500 0.057 0.000 1.166 27 K HN 0.452 nan 8.250 nan 0.000 0.458 28 V N 2.192 122.250 119.914 0.240 0.000 2.483 28 V HA 0.520 4.649 4.120 0.015 0.000 0.295 28 V C -0.198 176.059 176.094 0.271 0.000 1.035 28 V CA -0.890 61.525 62.300 0.192 0.000 0.896 28 V CB 1.568 33.473 31.823 0.136 0.000 0.986 28 V HN 0.810 nan 8.190 nan 0.000 0.447 29 A N 4.367 127.315 122.820 0.213 0.000 2.318 29 A HA 0.787 5.116 4.320 0.015 0.000 0.317 29 A C -0.790 176.899 177.584 0.175 0.000 1.159 29 A CA -0.516 51.670 52.037 0.248 0.000 0.799 29 A CB 1.458 20.614 19.000 0.260 0.000 1.194 29 A HN 0.644 nan 8.150 nan 0.000 0.479 30 V N 3.989 123.997 119.914 0.157 0.000 2.318 30 V HA 0.196 4.325 4.120 0.015 0.000 0.271 30 V C -0.577 175.584 176.094 0.112 0.000 1.030 30 V CA -0.247 62.123 62.300 0.117 0.000 0.844 30 V CB 0.775 32.653 31.823 0.092 0.000 1.015 30 V HN 0.702 nan 8.190 nan 0.000 0.460 31 L N 5.931 127.221 121.223 0.111 0.000 2.356 31 L HA 0.468 4.817 4.340 0.015 0.000 0.282 31 L C 0.342 177.266 176.870 0.090 0.000 1.132 31 L CA 0.929 55.829 54.840 0.101 0.000 0.923 31 L CB -0.257 41.864 42.059 0.103 0.000 1.278 31 L HN 0.678 nan 8.230 nan 0.000 0.436 32 D N -0.356 120.093 120.400 0.083 0.000 3.402 32 D HA 0.218 4.867 4.640 0.015 0.000 0.287 32 D C 0.614 176.941 176.300 0.045 0.000 1.365 32 D CA 0.287 54.335 54.000 0.080 0.000 1.012 32 D CB 1.748 42.634 40.800 0.143 0.000 1.325 32 D HN 0.271 nan 8.370 nan 0.000 0.627 33 T N -1.112 113.469 114.554 0.045 0.000 3.219 33 T HA 0.484 4.843 4.350 0.015 0.000 0.249 33 T C 0.894 175.598 174.700 0.007 0.000 1.099 33 T CA 0.844 62.950 62.100 0.011 0.000 0.988 33 T CB -0.187 68.683 68.868 0.004 0.000 0.999 33 T HN 0.762 nan 8.240 nan 0.000 0.550 34 G N 0.718 109.534 108.800 0.026 0.000 2.549 34 G HA2 0.068 4.037 3.960 0.015 0.000 0.404 34 G HA3 0.068 4.037 3.960 0.015 0.000 0.404 34 G C -1.182 173.725 174.900 0.011 0.000 1.292 34 G CA -0.576 44.534 45.100 0.017 0.000 0.935 34 G HN 0.586 nan 8.290 nan 0.000 0.512 35 I N -0.027 120.540 120.570 -0.006 0.000 2.722 35 I HA 0.302 4.481 4.170 0.015 0.000 0.295 35 I C 0.195 176.280 176.117 -0.052 0.000 1.161 35 I CA -0.639 60.649 61.300 -0.019 0.000 1.032 35 I CB 2.247 40.252 38.000 0.009 0.000 1.244 35 I HN 0.611 nan 8.210 nan 0.000 0.421 36 Q N 4.712 124.481 119.800 -0.051 0.000 2.837 36 Q HA 0.208 4.557 4.340 0.015 0.000 0.235 36 Q C 0.914 176.903 176.000 -0.017 0.000 1.348 36 Q CA -0.100 55.673 55.803 -0.050 0.000 0.990 36 Q CB 0.834 29.549 28.738 -0.038 0.000 1.570 36 Q HN 0.895 nan 8.270 nan 0.000 0.575 37 A N 1.967 124.758 122.820 -0.048 0.000 2.084 37 A HA -0.205 4.124 4.320 0.015 0.000 0.221 37 A C 1.881 179.456 177.584 -0.014 0.000 1.161 37 A CA 1.953 53.971 52.037 -0.032 0.000 0.653 37 A CB -0.180 18.780 19.000 -0.067 0.000 0.802 37 A HN 0.714 nan 8.150 nan 0.000 0.457 38 S N -1.131 114.553 115.700 -0.027 0.000 2.603 38 S HA 0.001 4.480 4.470 0.015 0.000 0.220 38 S C 0.737 175.334 174.600 -0.005 0.000 0.967 38 S CA -0.237 57.947 58.200 -0.028 0.000 0.920 38 S CB -0.472 62.693 63.200 -0.058 0.000 0.773 38 S HN 0.619 nan 8.310 nan 0.000 0.529 39 H N 4.558 123.584 119.070 -0.073 0.000 3.046 39 H HA 0.122 4.687 4.556 0.014 0.000 0.303 39 H C -1.604 173.699 175.328 -0.041 0.000 1.002 39 H CA -1.332 54.669 56.048 -0.078 0.000 1.460 39 H CB 1.178 30.878 29.762 -0.103 0.000 1.493 39 H HN 0.106 nan 8.280 nan 0.000 0.559 40 P HA -0.104 nan 4.420 nan 0.000 0.228 40 P C 0.505 177.926 177.300 0.202 0.000 1.151 40 P CA 0.974 64.156 63.100 0.138 0.000 0.770 40 P CB 0.479 32.223 31.700 0.074 0.000 0.786 41 D N -0.994 119.616 120.400 0.350 0.000 2.424 41 D HA 0.259 4.908 4.640 0.015 0.000 0.220 41 D C -0.036 176.277 176.300 0.021 0.000 1.150 41 D CA 0.008 54.114 54.000 0.178 0.000 0.831 41 D CB -0.060 40.900 40.800 0.267 0.000 0.981 41 D HN 0.085 nan 8.370 nan 0.000 0.500 42 L N 0.333 121.567 121.223 0.019 0.000 2.409 42 L HA 0.436 4.785 4.340 0.015 0.000 0.262 42 L C -0.612 176.254 176.870 -0.007 0.000 0.992 42 L CA -0.806 54.012 54.840 -0.036 0.000 0.817 42 L CB 2.487 44.490 42.059 -0.092 0.000 1.350 42 L HN -0.167 nan 8.230 nan 0.000 0.411 43 N N 2.081 120.768 118.700 -0.023 0.000 2.623 43 N HA 0.337 5.086 4.740 0.015 0.000 0.256 43 N C -1.567 173.914 175.510 -0.048 0.000 1.045 43 N CA -0.342 52.693 53.050 -0.024 0.000 0.863 43 N CB 1.580 40.054 38.487 -0.022 0.000 1.182 43 N HN 0.230 nan 8.380 nan 0.000 0.523 44 V N 3.381 123.271 119.914 -0.039 0.000 2.432 44 V HA 0.134 4.263 4.120 0.015 0.000 0.271 44 V C 1.459 177.500 176.094 -0.089 0.000 1.046 44 V CA -0.460 61.806 62.300 -0.056 0.000 0.945 44 V CB 1.342 33.179 31.823 0.023 0.000 0.992 44 V HN 0.425 nan 8.190 nan 0.000 0.471 45 V N 3.591 123.357 119.914 -0.247 0.000 2.878 45 V HA 0.407 4.536 4.120 0.015 0.000 0.250 45 V C 1.176 177.155 176.094 -0.192 0.000 1.075 45 V CA 1.501 63.644 62.300 -0.262 0.000 1.096 45 V CB -0.417 31.146 31.823 -0.433 0.000 0.724 45 V HN 1.065 nan 8.190 nan 0.000 0.467 46 G N -1.972 106.678 108.800 -0.250 0.000 2.427 46 G HA2 0.617 4.586 3.960 0.015 0.000 0.306 46 G HA3 0.617 4.586 3.960 0.015 0.000 0.306 46 G C -0.591 174.174 174.900 -0.226 0.000 1.280 46 G CA 0.342 45.394 45.100 -0.081 0.000 0.837 46 G HN 0.814 nan 8.290 nan 0.000 0.482 47 G N -2.005 106.469 108.800 -0.543 0.000 2.345 47 G HA2 0.745 4.714 3.960 0.015 0.000 0.285 47 G HA3 0.745 4.714 3.960 0.015 0.000 0.285 47 G C -1.092 173.047 174.900 -1.268 0.000 1.297 47 G CA 0.870 45.460 45.100 -0.851 0.000 0.875 47 G HN 2.381 nan 8.290 nan 0.000 0.506 48 A N -1.160 120.965 122.820 -1.158 0.000 2.604 48 A HA 0.932 5.261 4.320 0.015 0.000 0.295 48 A C -0.571 176.579 177.584 -0.723 0.000 1.067 48 A CA 0.449 51.892 52.037 -0.991 0.000 0.683 48 A CB 1.526 19.624 19.000 -1.503 0.000 1.281 48 A HN 2.123 nan 8.150 nan 0.000 0.407 49 S N 0.132 115.445 115.700 -0.644 0.000 2.478 49 S HA 0.718 5.197 4.470 0.015 0.000 0.312 49 S C -1.114 173.073 174.600 -0.687 0.000 1.094 49 S CA -0.355 57.569 58.200 -0.461 0.000 1.081 49 S CB 0.126 63.222 63.200 -0.173 0.000 1.007 49 S HN 0.615 nan 8.310 nan 0.000 0.475 50 F N 3.557 123.464 119.950 -0.071 0.000 2.772 50 F HA 0.416 4.951 4.527 0.014 0.000 0.302 50 F C -0.001 175.782 175.800 -0.028 0.000 1.136 50 F CA -0.302 57.672 58.000 -0.044 0.000 1.322 50 F CB 0.974 39.950 39.000 -0.040 0.000 0.967 50 F HN 0.290 nan 8.300 nan 0.000 0.513 51 V N 1.114 121.053 119.914 0.041 0.000 2.444 51 V HA 0.674 4.803 4.120 0.015 0.000 0.294 51 V C 0.223 176.314 176.094 -0.005 0.000 1.022 51 V CA -1.383 60.933 62.300 0.026 0.000 0.850 51 V CB 1.314 33.142 31.823 0.008 0.000 0.992 51 V HN 0.239 nan 8.190 nan 0.000 0.426 52 A N 4.096 126.919 122.820 0.005 0.000 2.567 52 A HA 0.484 4.813 4.320 0.015 0.000 0.240 52 A C 1.594 179.167 177.584 -0.018 0.000 1.053 52 A CA 0.880 52.914 52.037 -0.005 0.000 0.755 52 A CB -0.375 18.626 19.000 0.003 0.000 0.978 52 A HN 2.257 nan 8.150 nan 0.000 0.507 53 G N 1.499 110.285 108.800 -0.024 0.000 2.212 53 G HA2 -0.234 3.735 3.960 0.015 0.000 0.266 53 G HA3 -0.234 3.735 3.960 0.015 0.000 0.266 53 G C 0.035 174.910 174.900 -0.041 0.000 0.978 53 G CA 0.774 45.856 45.100 -0.030 0.000 0.632 53 G HN 0.902 nan 8.290 nan 0.000 0.537 54 E N 0.570 120.742 120.200 -0.047 0.000 2.191 54 E HA 0.634 4.993 4.350 0.015 0.000 0.263 54 E C 0.551 177.106 176.600 -0.075 0.000 0.881 54 E CA -0.138 56.226 56.400 -0.060 0.000 0.757 54 E CB 1.702 31.370 29.700 -0.053 0.000 1.147 54 E HN 0.539 nan 8.360 nan 0.000 0.414 58 N N 2.130 120.297 118.700 -0.889 0.000 2.362 58 N HA 0.219 4.968 4.740 0.015 0.000 0.211 58 N C -0.298 175.038 175.510 -0.291 0.000 1.170 58 N CA 0.574 53.264 53.050 -0.600 0.000 0.828 58 N CB 0.260 38.267 38.487 -0.800 0.000 1.034 58 N HN 0.419 nan 8.380 nan 0.000 0.475 59 T N -2.739 111.688 114.554 -0.211 0.000 2.893 59 T HA 0.266 4.625 4.350 0.015 0.000 0.293 59 T C -1.540 173.096 174.700 -0.106 0.000 1.027 59 T CA -0.920 61.093 62.100 -0.145 0.000 0.988 59 T CB 2.311 71.098 68.868 -0.134 0.000 1.043 59 T HN -0.069 nan 8.240 nan 0.000 0.461 60 D N 1.036 121.377 120.400 -0.099 0.000 2.462 60 D HA 0.455 5.104 4.640 0.015 0.000 0.245 60 D C 0.854 177.091 176.300 -0.106 0.000 1.122 60 D CA -0.544 53.401 54.000 -0.092 0.000 0.864 60 D CB 1.100 41.841 40.800 -0.098 0.000 1.098 60 D HN 0.840 nan 8.370 nan 0.000 0.541 61 G N 3.076 111.825 108.800 -0.085 0.000 3.371 61 G HA2 -0.084 3.885 3.960 0.015 0.000 0.248 61 G HA3 -0.084 3.885 3.960 0.015 0.000 0.248 61 G C 0.908 175.762 174.900 -0.076 0.000 1.161 61 G CA -0.205 44.847 45.100 -0.080 0.000 0.796 61 G HN 0.462 nan 8.290 nan 0.000 0.539 62 N N -0.397 118.252 118.700 -0.086 0.000 2.677 62 N HA 0.154 4.903 4.740 0.015 0.000 0.242 62 N C 1.661 177.102 175.510 -0.115 0.000 1.044 62 N CA 1.538 54.552 53.050 -0.061 0.000 0.934 62 N CB 0.636 39.110 38.487 -0.021 0.000 1.595 62 N HN 0.301 nan 8.380 nan 0.000 0.459 63 G N 0.676 109.364 108.800 -0.186 0.000 2.436 63 G HA2 -0.240 3.729 3.960 0.015 0.000 0.204 63 G HA3 -0.240 3.729 3.960 0.015 0.000 0.204 63 G C 0.942 175.798 174.900 -0.074 0.000 1.026 63 G CA 0.459 45.292 45.100 -0.445 0.000 0.658 63 G HN 0.500 nan 8.290 nan 0.000 0.499 64 H N 1.495 120.557 119.070 -0.014 0.000 2.289 64 H HA -0.140 4.420 4.556 0.007 0.000 0.294 64 H C 2.748 178.110 175.328 0.057 0.000 1.095 64 H CA 3.096 59.172 56.048 0.048 0.000 1.256 64 H CB -0.683 29.088 29.762 0.016 0.000 1.359 64 H HN 0.491 nan 8.280 nan 0.000 0.487 65 G N -0.775 108.136 108.800 0.186 0.000 2.421 65 G HA2 -0.247 3.722 3.960 0.015 0.000 0.216 65 G HA3 -0.247 3.722 3.960 0.015 0.000 0.216 65 G C 1.828 176.753 174.900 0.043 0.000 1.171 65 G CA 1.336 46.507 45.100 0.118 0.000 0.775 65 G HN 0.433 nan 8.290 nan 0.000 0.543 66 T N -0.355 114.200 114.554 0.001 0.000 2.788 66 T HA -0.112 4.247 4.350 0.015 0.000 0.268 66 T C 2.006 176.695 174.700 -0.018 0.000 1.044 66 T CA 1.232 63.309 62.100 -0.039 0.000 1.139 66 T CB -0.324 68.491 68.868 -0.088 0.000 0.867 66 T HN 0.393 nan 8.240 nan 0.000 0.454 67 H N 0.347 119.395 119.070 -0.037 0.000 2.363 67 H HA 0.052 4.622 4.556 0.023 0.000 0.301 67 H C 2.284 177.560 175.328 -0.087 0.000 1.074 67 H CA 1.139 57.177 56.048 -0.016 0.000 1.354 67 H CB -0.174 29.624 29.762 0.060 0.000 1.397 67 H HN 0.150 nan 8.280 nan 0.000 0.516 68 V N 1.169 121.103 119.914 0.034 0.000 2.427 68 V HA -0.226 3.903 4.120 0.015 0.000 0.248 68 V C 2.934 178.995 176.094 -0.055 0.000 1.051 68 V CA 1.463 63.749 62.300 -0.025 0.000 1.048 68 V CB -0.988 30.829 31.823 -0.009 0.000 0.666 68 V HN 0.531 nan 8.190 nan 0.000 0.456 69 A N 0.321 123.116 122.820 -0.042 0.000 1.933 69 A HA -0.070 4.259 4.320 0.015 0.000 0.218 69 A C 2.393 179.915 177.584 -0.102 0.000 1.175 69 A CA 1.802 53.809 52.037 -0.051 0.000 0.628 69 A CB -1.075 17.903 19.000 -0.037 0.000 0.814 69 A HN 0.528 nan 8.150 nan 0.000 0.444 70 G N -1.203 107.503 108.800 -0.157 0.000 2.422 70 G HA2 -0.133 3.836 3.960 0.015 0.000 0.218 70 G HA3 -0.133 3.836 3.960 0.015 0.000 0.218 70 G C 1.519 176.302 174.900 -0.195 0.000 1.146 70 G CA 1.556 46.537 45.100 -0.199 0.000 0.769 70 G HN 0.419 nan 8.290 nan 0.000 0.547 71 T N 0.530 114.945 114.554 -0.232 0.000 2.833 71 T HA -0.059 4.300 4.350 0.015 0.000 0.269 71 T C 2.481 177.048 174.700 -0.222 0.000 1.054 71 T CA 1.151 63.082 62.100 -0.282 0.000 1.135 71 T CB -0.026 68.613 68.868 -0.383 0.000 0.869 71 T HN 0.100 nan 8.240 nan 0.000 0.466 72 V N 0.281 120.109 119.914 -0.144 0.000 2.500 72 V HA 0.289 4.418 4.120 0.015 0.000 0.243 72 V C 1.789 177.852 176.094 -0.052 0.000 1.039 72 V CA 1.307 63.559 62.300 -0.080 0.000 1.053 72 V CB -0.168 31.635 31.823 -0.035 0.000 0.695 72 V HN 0.455 nan 8.190 nan 0.000 0.463 73 A N -0.546 122.238 122.820 -0.059 0.000 2.573 73 A HA 0.719 5.048 4.320 0.015 0.000 0.269 73 A C 0.590 178.143 177.584 -0.052 0.000 0.901 73 A CA 0.295 52.308 52.037 -0.041 0.000 1.066 73 A CB -0.165 18.822 19.000 -0.021 0.000 1.221 73 A HN 0.425 nan 8.150 nan 0.000 0.483 74 A N 0.871 123.648 122.820 -0.072 0.000 2.566 74 A HA 0.435 4.764 4.320 0.015 0.000 0.245 74 A C 0.606 178.170 177.584 -0.034 0.000 1.056 74 A CA 0.151 52.148 52.037 -0.066 0.000 0.757 74 A CB -0.372 18.584 19.000 -0.075 0.000 0.979 74 A HN 0.676 nan 8.150 nan 0.000 0.508 75 L N 1.540 122.752 121.223 -0.017 0.000 2.536 75 L HA -0.042 4.307 4.340 0.015 0.000 0.294 75 L C 0.700 177.568 176.870 -0.003 0.000 1.257 75 L CA 0.153 54.990 54.840 -0.004 0.000 0.850 75 L CB 0.186 42.252 42.059 0.011 0.000 1.105 75 L HN 0.739 nan 8.230 nan 0.000 0.517 76 D N 2.645 123.043 120.400 -0.003 0.000 2.564 76 D HA 0.171 4.820 4.640 0.015 0.000 0.226 76 D C -0.114 176.185 176.300 -0.000 0.000 1.149 76 D CA -0.210 53.788 54.000 -0.004 0.000 0.994 76 D CB -0.012 40.786 40.800 -0.004 0.000 1.029 76 D HN 0.626 nan 8.370 nan 0.000 0.517 77 N N -0.712 117.990 118.700 0.003 0.000 3.357 77 N HA 0.236 4.985 4.740 0.015 0.000 0.359 77 N C 0.032 175.544 175.510 0.003 0.000 1.477 77 N CA -0.687 52.367 53.050 0.006 0.000 0.645 77 N CB 0.263 38.760 38.487 0.017 0.000 1.703 77 N HN -0.003 nan 8.380 nan 0.000 0.597 78 T N -2.083 112.475 114.554 0.008 0.000 3.258 78 T HA 0.320 4.679 4.350 0.015 0.000 0.259 78 T C -0.288 174.416 174.700 0.006 0.000 0.963 78 T CA -0.336 61.767 62.100 0.005 0.000 0.919 78 T CB -0.604 68.269 68.868 0.007 0.000 1.110 78 T HN 0.491 nan 8.240 nan 0.000 0.550 79 T N -0.636 113.919 114.554 0.002 0.000 2.827 79 T HA 0.569 4.928 4.350 0.015 0.000 0.328 79 T C 0.475 175.142 174.700 -0.055 0.000 1.598 79 T CA 0.658 62.757 62.100 -0.002 0.000 1.043 79 T CB 1.052 69.951 68.868 0.051 0.000 1.447 79 T HN 0.975 nan 8.240 nan 0.000 0.491 80 G N 1.317 109.999 108.800 -0.197 0.000 2.556 80 G HA2 -0.139 3.830 3.960 0.015 0.000 0.283 80 G HA3 -0.139 3.830 3.960 0.015 0.000 0.283 80 G C 0.175 174.801 174.900 -0.458 0.000 1.177 80 G CA 0.859 45.562 45.100 -0.661 0.000 0.978 80 G HN 1.824 nan 8.290 nan 0.000 0.554 81 V N -2.370 117.336 119.914 -0.347 0.000 3.240 81 V HA 0.939 5.068 4.120 0.015 0.000 0.306 81 V C -0.044 176.004 176.094 -0.077 0.000 1.227 81 V CA -0.175 62.031 62.300 -0.158 0.000 1.047 81 V CB 1.626 33.361 31.823 -0.148 0.000 1.203 81 V HN 1.890 nan 8.190 nan 0.000 0.471 82 L N 0.733 121.926 121.223 -0.050 0.000 2.409 82 L HA 0.916 5.265 4.340 0.015 0.000 0.272 82 L C 0.215 177.060 176.870 -0.041 0.000 0.980 82 L CA 0.266 55.086 54.840 -0.034 0.000 0.826 82 L CB 1.361 43.411 42.059 -0.015 0.000 1.268 82 L HN 1.107 nan 8.230 nan 0.000 0.407 83 G N 2.695 111.468 108.800 -0.044 0.000 2.562 83 G HA2 0.409 4.378 3.960 0.015 0.000 0.275 83 G HA3 0.409 4.378 3.960 0.015 0.000 0.275 83 G C 0.692 175.577 174.900 -0.026 0.000 1.196 83 G CA -0.247 44.820 45.100 -0.056 0.000 0.908 83 G HN 0.571 nan 8.290 nan 0.000 0.524 84 V N 0.633 120.530 119.914 -0.029 0.000 2.515 84 V HA 0.083 4.212 4.120 0.015 0.000 0.250 84 V C 1.836 177.945 176.094 0.024 0.000 1.058 84 V CA 2.147 64.455 62.300 0.013 0.000 1.064 84 V CB -0.401 31.436 31.823 0.024 0.000 0.675 84 V HN 0.883 nan 8.190 nan 0.000 0.461 85 A N -0.134 122.694 122.820 0.014 0.000 3.216 85 A HA 0.529 4.858 4.320 0.015 0.000 0.321 85 A C -1.529 176.065 177.584 0.016 0.000 1.042 85 A CA -0.775 51.278 52.037 0.028 0.000 0.838 85 A CB 0.394 19.418 19.000 0.039 0.000 1.136 85 A HN 0.257 nan 8.150 nan 0.000 0.483 86 P HA -0.086 nan 4.420 nan 0.000 0.226 86 P C 0.833 178.136 177.300 0.004 0.000 1.146 86 P CA 1.243 64.343 63.100 -0.000 0.000 0.773 86 P CB 0.351 32.049 31.700 -0.003 0.000 0.772 87 S N -0.918 114.791 115.700 0.015 0.000 2.575 87 S HA 0.155 4.634 4.470 0.015 0.000 0.237 87 S C 0.600 175.217 174.600 0.028 0.000 0.975 87 S CA -0.406 57.804 58.200 0.017 0.000 0.960 87 S CB -0.074 63.136 63.200 0.017 0.000 0.822 87 S HN -0.084 nan 8.310 nan 0.000 0.472 88 V N 2.215 122.148 119.914 0.032 0.000 2.924 88 V HA 0.195 4.324 4.120 0.015 0.000 0.305 88 V C 0.311 176.431 176.094 0.043 0.000 1.073 88 V CA 0.099 62.429 62.300 0.050 0.000 1.098 88 V CB 1.598 33.453 31.823 0.053 0.000 1.000 88 V HN 0.286 nan 8.190 nan 0.000 0.484 89 S N 5.452 121.201 115.700 0.081 0.000 2.400 89 S HA 0.330 4.809 4.470 0.015 0.000 0.295 89 S C -0.417 174.203 174.600 0.033 0.000 1.113 89 S CA -0.325 57.910 58.200 0.058 0.000 1.064 89 S CB 0.444 63.768 63.200 0.205 0.000 0.990 89 S HN 0.464 nan 8.310 nan 0.000 0.502 90 L N 5.504 126.651 121.223 -0.126 0.000 2.281 90 L HA 0.430 4.779 4.340 0.015 0.000 0.285 90 L C -1.364 175.322 176.870 -0.306 0.000 1.074 90 L CA -0.082 54.695 54.840 -0.104 0.000 0.817 90 L CB -0.212 41.809 42.059 -0.063 0.000 1.168 90 L HN 0.519 nan 8.230 nan 0.000 0.434 91 Y N 3.764 124.114 120.300 0.084 0.000 2.341 91 Y HA 0.672 5.231 4.550 0.014 0.000 0.338 91 Y C 0.289 176.223 175.900 0.056 0.000 0.965 91 Y CA -0.854 57.300 58.100 0.090 0.000 1.108 91 Y CB 1.794 40.367 38.460 0.187 0.000 1.180 91 Y HN 0.673 nan 8.280 nan 0.000 0.458 92 A N 3.428 126.319 122.820 0.118 0.000 2.253 92 A HA 0.649 4.978 4.320 0.015 0.000 0.316 92 A C -1.046 176.529 177.584 -0.015 0.000 1.327 92 A CA -0.590 51.511 52.037 0.106 0.000 0.917 92 A CB -0.072 19.055 19.000 0.212 0.000 1.162 92 A HN 0.540 nan 8.150 nan 0.000 0.535 93 V N 3.958 123.864 119.914 -0.014 0.000 2.275 93 V HA 0.211 4.340 4.120 0.015 0.000 0.272 93 V C 0.438 176.538 176.094 0.010 0.000 1.028 93 V CA -0.620 61.621 62.300 -0.099 0.000 0.810 93 V CB 0.745 32.554 31.823 -0.022 0.000 1.043 93 V HN 0.880 nan 8.190 nan 0.000 0.453 94 K N 3.586 123.980 120.400 -0.009 0.000 2.363 94 K HA 0.253 4.582 4.320 0.015 0.000 0.289 94 K C 0.661 177.308 176.600 0.078 0.000 1.063 94 K CA -0.012 56.290 56.287 0.025 0.000 0.967 94 K CB 0.857 33.356 32.500 -0.002 0.000 0.987 94 K HN 0.653 nan 8.250 nan 0.000 0.473 95 V N 2.590 122.553 119.914 0.081 0.000 3.432 95 V HA 0.316 4.445 4.120 0.015 0.000 0.298 95 V C -0.146 175.969 176.094 0.035 0.000 1.464 95 V CA -0.427 61.930 62.300 0.094 0.000 1.046 95 V CB -0.220 31.655 31.823 0.086 0.000 0.887 95 V HN 0.481 nan 8.190 nan 0.000 0.441 96 L N 2.235 123.464 121.223 0.010 0.000 2.388 96 L HA 0.606 4.955 4.340 0.015 0.000 0.264 96 L C -0.230 176.626 176.870 -0.025 0.000 0.998 96 L CA -0.734 54.092 54.840 -0.024 0.000 0.817 96 L CB 2.244 44.269 42.059 -0.056 0.000 1.338 96 L HN 0.359 nan 8.230 nan 0.000 0.414 97 N N -0.515 118.165 118.700 -0.034 0.000 2.431 97 N HA 0.135 4.884 4.740 0.015 0.000 0.289 97 N C 0.643 176.129 175.510 -0.039 0.000 1.277 97 N CA -0.579 52.451 53.050 -0.033 0.000 0.972 97 N CB 0.239 38.708 38.487 -0.031 0.000 1.143 97 N HN 0.422 nan 8.380 nan 0.000 0.578 98 S N -1.528 114.150 115.700 -0.038 0.000 2.440 98 S HA -0.081 4.398 4.470 0.015 0.000 0.238 98 S C 0.816 175.395 174.600 -0.036 0.000 1.010 98 S CA 1.050 59.227 58.200 -0.038 0.000 0.972 98 S CB -0.604 62.574 63.200 -0.037 0.000 0.774 98 S HN 0.617 nan 8.310 nan 0.000 0.501 99 S N 0.123 115.800 115.700 -0.039 0.000 2.614 99 S HA 0.385 4.864 4.470 0.015 0.000 0.230 99 S C 1.270 175.837 174.600 -0.055 0.000 0.952 99 S CA 0.297 58.473 58.200 -0.039 0.000 0.949 99 S CB 0.352 63.531 63.200 -0.035 0.000 0.786 99 S HN 0.657 nan 8.310 nan 0.000 0.478 100 G N 1.766 110.524 108.800 -0.070 0.000 2.187 100 G HA2 -0.273 3.696 3.960 0.015 0.000 0.261 100 G HA3 -0.273 3.696 3.960 0.015 0.000 0.261 100 G C 0.114 174.946 174.900 -0.114 0.000 1.000 100 G CA 0.608 45.640 45.100 -0.115 0.000 0.718 100 G HN 0.679 nan 8.290 nan 0.000 0.519 101 S N -1.021 114.629 115.700 -0.084 0.000 2.568 101 S HA 0.917 5.396 4.470 0.015 0.000 0.302 101 S C 0.176 174.730 174.600 -0.076 0.000 1.082 101 S CA 0.676 58.825 58.200 -0.085 0.000 1.009 101 S CB 2.021 65.176 63.200 -0.074 0.000 1.069 101 S HN 1.760 nan 8.310 nan 0.000 0.500 102 G N 1.141 109.885 108.800 -0.093 0.000 2.698 102 G HA2 0.551 4.520 3.960 0.015 0.000 0.293 102 G HA3 0.551 4.520 3.960 0.015 0.000 0.293 102 G C -0.878 173.944 174.900 -0.129 0.000 1.437 102 G CA -0.361 44.691 45.100 -0.079 0.000 0.852 102 G HN 1.112 nan 8.290 nan 0.000 0.499 103 S N -0.482 115.162 115.700 -0.094 0.000 2.646 103 S HA 0.420 4.899 4.470 0.015 0.000 0.276 103 S C 0.869 175.412 174.600 -0.094 0.000 1.222 103 S CA -0.525 57.599 58.200 -0.127 0.000 1.014 103 S CB 1.066 64.247 63.200 -0.032 0.000 0.991 103 S HN 0.481 nan 8.310 nan 0.000 0.533 104 Y N 1.731 122.030 120.300 -0.001 0.000 2.114 104 Y HA -0.198 4.362 4.550 0.016 0.000 0.282 104 Y C 3.198 179.087 175.900 -0.018 0.000 1.165 104 Y CA 1.942 60.040 58.100 -0.004 0.000 1.148 104 Y CB -1.191 37.265 38.460 -0.008 0.000 0.972 104 Y HN 0.886 nan 8.280 nan 0.000 0.504 105 S N -0.938 114.850 115.700 0.148 0.000 2.368 105 S HA -0.158 4.321 4.470 0.015 0.000 0.225 105 S C 2.434 177.033 174.600 -0.002 0.000 1.030 105 S CA 1.111 59.345 58.200 0.056 0.000 0.999 105 S CB -1.363 61.866 63.200 0.049 0.000 0.844 105 S HN 0.465 nan 8.310 nan 0.000 0.459 106 G N 1.805 110.615 108.800 0.016 0.000 2.422 106 G HA2 -0.002 3.967 3.960 0.015 0.000 0.218 106 G HA3 -0.002 3.967 3.960 0.015 0.000 0.218 106 G C 1.420 176.296 174.900 -0.039 0.000 1.146 106 G CA 0.897 46.005 45.100 0.014 0.000 0.769 106 G HN 0.556 nan 8.290 nan 0.000 0.547 107 I N 0.309 120.875 120.570 -0.006 0.000 2.233 107 I HA -0.099 4.080 4.170 0.015 0.000 0.243 107 I C 2.749 178.848 176.117 -0.029 0.000 1.093 107 I CA 0.427 61.731 61.300 0.006 0.000 1.380 107 I CB -0.517 37.516 38.000 0.054 0.000 1.067 107 I HN -0.009 nan 8.210 nan 0.000 0.413 108 V N 0.866 120.770 119.914 -0.016 0.000 2.324 108 V HA -0.298 3.832 4.120 0.015 0.000 0.250 108 V C 2.594 178.604 176.094 -0.140 0.000 1.060 108 V CA 2.272 64.547 62.300 -0.041 0.000 1.042 108 V CB -0.668 31.141 31.823 -0.022 0.000 0.650 108 V HN 0.393 nan 8.190 nan 0.000 0.450 109 S N 0.347 115.878 115.700 -0.283 0.000 2.399 109 S HA -0.115 4.364 4.470 0.015 0.000 0.231 109 S C 2.035 176.194 174.600 -0.736 0.000 1.022 109 S CA 1.265 59.110 58.200 -0.592 0.000 0.983 109 S CB -0.575 62.035 63.200 -0.984 0.000 0.803 109 S HN 0.711 nan 8.310 nan 0.000 0.480 110 G N 1.740 110.235 108.800 -0.509 0.000 2.404 110 G HA2 -0.088 3.881 3.960 0.015 0.000 0.215 110 G HA3 -0.088 3.881 3.960 0.015 0.000 0.215 110 G C 1.335 176.278 174.900 0.073 0.000 1.174 110 G CA 0.510 45.538 45.100 -0.120 0.000 0.780 110 G HN 0.478 nan 8.290 nan 0.000 0.537 111 I N 0.538 121.122 120.570 0.024 0.000 2.163 111 I HA -0.177 4.002 4.170 0.015 0.000 0.243 111 I C 2.779 178.934 176.117 0.063 0.000 1.085 111 I CA 1.355 62.692 61.300 0.062 0.000 1.347 111 I CB -0.296 37.726 38.000 0.038 0.000 1.044 111 I HN 0.241 nan 8.210 nan 0.000 0.408 112 E N -0.141 120.068 120.200 0.015 0.000 2.077 112 E HA -0.286 4.073 4.350 0.015 0.000 0.193 112 E C 1.929 178.572 176.600 0.071 0.000 0.989 112 E CA 1.683 58.091 56.400 0.012 0.000 0.800 112 E CB -0.249 29.433 29.700 -0.031 0.000 0.746 112 E HN 0.553 nan 8.360 nan 0.000 0.452 113 W N 1.422 122.684 121.300 -0.063 0.000 2.335 113 W HA -0.246 4.423 4.660 0.016 0.000 0.311 113 W C 2.393 178.913 176.519 0.002 0.000 1.213 113 W CA 2.266 59.628 57.345 0.029 0.000 1.274 113 W CB -0.290 29.290 29.460 0.200 0.000 1.148 113 W HN 0.034 nan 8.180 nan 0.000 0.498 114 A N -0.356 122.681 122.820 0.361 0.000 1.883 114 A HA -0.222 4.107 4.320 0.015 0.000 0.217 114 A C 1.889 179.420 177.584 -0.089 0.000 1.186 114 A CA 2.528 54.654 52.037 0.149 0.000 0.624 114 A CB -1.438 17.702 19.000 0.233 0.000 0.822 114 A HN 0.326 nan 8.150 nan 0.000 0.444 115 T N -0.615 113.915 114.554 -0.040 0.000 2.746 115 T HA -0.106 4.253 4.350 0.015 0.000 0.267 115 T C 1.978 176.596 174.700 -0.136 0.000 1.039 115 T CA 1.940 64.000 62.100 -0.067 0.000 1.142 115 T CB -0.423 68.427 68.868 -0.029 0.000 0.866 115 T HN 0.531 nan 8.240 nan 0.000 0.444 116 T N 1.919 116.366 114.554 -0.178 0.000 2.904 116 T HA 0.008 4.367 4.350 0.015 0.000 0.267 116 T C 1.544 176.042 174.700 -0.336 0.000 1.059 116 T CA 0.653 62.620 62.100 -0.221 0.000 1.137 116 T CB -0.160 68.590 68.868 -0.198 0.000 0.879 116 T HN 0.377 nan 8.240 nan 0.000 0.467 117 N N 0.615 118.994 118.700 -0.535 0.000 2.313 117 N HA 0.156 4.905 4.740 0.015 0.000 0.207 117 N C 0.945 176.184 175.510 -0.452 0.000 1.141 117 N CA 0.254 52.922 53.050 -0.636 0.000 0.830 117 N CB 0.502 38.253 38.487 -1.226 0.000 1.008 117 N HN 0.464 nan 8.380 nan 0.000 0.481 118 G N 1.491 110.109 108.800 -0.303 0.000 2.221 118 G HA2 -0.249 3.720 3.960 0.015 0.000 0.265 118 G HA3 -0.249 3.720 3.960 0.015 0.000 0.265 118 G C 0.246 175.027 174.900 -0.198 0.000 1.041 118 G CA -0.106 44.868 45.100 -0.210 0.000 0.807 118 G HN 0.140 nan 8.290 nan 0.000 0.502 119 M N 0.425 119.902 119.600 -0.205 0.000 2.238 119 M HA 0.223 4.712 4.480 0.015 0.000 0.347 119 M C 1.157 177.427 176.300 -0.049 0.000 1.173 119 M CA -0.086 55.133 55.300 -0.135 0.000 1.147 119 M CB 0.482 33.041 32.600 -0.069 0.000 1.547 119 M HN 0.159 nan 8.290 nan 0.000 0.455 120 D N 1.197 121.592 120.400 -0.008 0.000 2.277 120 D HA 0.109 4.758 4.640 0.015 0.000 0.209 120 D C -0.000 176.328 176.300 0.046 0.000 0.970 120 D CA 0.944 54.955 54.000 0.018 0.000 0.874 120 D CB 0.766 41.584 40.800 0.031 0.000 0.982 120 D HN 0.301 nan 8.370 nan 0.000 0.504 121 V N 1.412 121.364 119.914 0.062 0.000 2.760 121 V HA 0.411 4.540 4.120 0.015 0.000 0.309 121 V C -0.446 175.704 176.094 0.092 0.000 1.077 121 V CA -0.734 61.614 62.300 0.080 0.000 0.910 121 V CB 2.909 34.781 31.823 0.082 0.000 1.008 121 V HN -0.115 nan 8.190 nan 0.000 0.424 122 I N 3.367 123.995 120.570 0.096 0.000 2.436 122 I HA 0.441 4.620 4.170 0.015 0.000 0.289 122 I C -0.515 175.661 176.117 0.098 0.000 1.010 122 I CA -0.361 61.002 61.300 0.105 0.000 1.098 122 I CB 1.956 40.018 38.000 0.105 0.000 1.266 122 I HN 0.678 nan 8.210 nan 0.000 0.434 123 N N 6.953 125.714 118.700 0.101 0.000 2.392 123 N HA 0.554 5.303 4.740 0.015 0.000 0.283 123 N C -1.191 174.377 175.510 0.096 0.000 1.003 123 N CA -0.387 52.718 53.050 0.091 0.000 0.892 123 N CB 1.243 39.780 38.487 0.082 0.000 1.193 123 N HN 0.497 nan 8.380 nan 0.000 0.487 124 M N 2.353 122.007 119.600 0.092 0.000 1.998 124 M HA 0.211 4.700 4.480 0.015 0.000 0.289 124 M C -0.597 175.760 176.300 0.096 0.000 0.886 124 M CA -0.362 54.994 55.300 0.093 0.000 0.853 124 M CB 1.126 33.779 32.600 0.090 0.000 1.462 124 M HN 0.417 nan 8.290 nan 0.000 0.375 125 S N 4.505 120.281 115.700 0.126 0.000 4.139 125 S HA 0.462 4.941 4.470 0.015 0.000 0.215 125 S C -0.569 174.115 174.600 0.139 0.000 1.390 125 S CA -0.400 57.901 58.200 0.167 0.000 0.885 125 S CB -0.891 62.467 63.200 0.264 0.000 1.560 125 S HN 0.558 nan 8.310 nan 0.000 0.449 126 L N -1.641 119.624 121.223 0.071 0.000 2.710 126 L HA 1.034 5.383 4.340 0.015 0.000 0.260 126 L C -0.540 176.346 176.870 0.025 0.000 0.993 126 L CA -0.843 54.007 54.840 0.017 0.000 0.877 126 L CB 1.148 43.202 42.059 -0.008 0.000 1.461 126 L HN 0.162 nan 8.230 nan 0.000 0.413 127 G N -1.207 107.598 108.800 0.009 0.000 2.667 127 G HA2 0.705 4.674 3.960 0.015 0.000 0.294 127 G HA3 0.705 4.674 3.960 0.015 0.000 0.294 127 G C -1.435 173.480 174.900 0.025 0.000 1.467 127 G CA -0.137 44.978 45.100 0.025 0.000 0.852 127 G HN 1.020 nan 8.290 nan 0.000 0.521 128 G N -1.138 107.709 108.800 0.078 0.000 2.574 128 G HA2 0.712 4.681 3.960 0.015 0.000 0.299 128 G HA3 0.712 4.681 3.960 0.015 0.000 0.299 128 G C 0.800 175.791 174.900 0.153 0.000 1.298 128 G CA 0.463 45.613 45.100 0.084 0.000 0.952 128 G HN 1.462 nan 8.290 nan 0.000 0.477 129 A N 0.101 122.996 122.820 0.124 0.000 2.015 129 A HA 0.320 4.649 4.320 0.015 0.000 0.219 129 A C 1.565 179.297 177.584 0.246 0.000 1.163 129 A CA 1.828 53.951 52.037 0.143 0.000 0.646 129 A CB -0.276 18.775 19.000 0.085 0.000 0.806 129 A HN 0.936 nan 8.150 nan 0.000 0.448 130 S N -1.894 113.933 115.700 0.211 0.000 2.532 130 S HA 0.606 5.085 4.470 0.015 0.000 0.301 130 S C 0.281 174.830 174.600 -0.083 0.000 1.083 130 S CA -0.136 58.112 58.200 0.080 0.000 1.025 130 S CB 1.342 64.587 63.200 0.075 0.000 1.056 130 S HN 0.617 nan 8.310 nan 0.000 0.494 131 G N 1.127 109.525 108.800 -0.670 0.000 2.568 131 G HA2 0.663 4.632 3.960 0.015 0.000 0.293 131 G HA3 0.663 4.632 3.960 0.015 0.000 0.293 131 G C -0.741 173.903 174.900 -0.428 0.000 1.347 131 G CA -0.388 44.280 45.100 -0.720 0.000 1.039 131 G HN 1.238 nan 8.290 nan 0.000 0.523 132 S N -2.522 113.005 115.700 -0.289 0.000 2.543 132 S HA 0.388 4.867 4.470 0.015 0.000 0.271 132 S C 0.842 175.314 174.600 -0.213 0.000 1.148 132 S CA 0.534 58.512 58.200 -0.370 0.000 0.914 132 S CB 1.379 64.186 63.200 -0.655 0.000 1.096 132 S HN 1.300 nan 8.310 nan 0.000 0.471 133 T N 0.786 115.224 114.554 -0.194 0.000 2.881 133 T HA -0.035 4.324 4.350 0.015 0.000 0.270 133 T C 1.896 176.494 174.700 -0.170 0.000 1.068 133 T CA 1.509 63.508 62.100 -0.168 0.000 1.131 133 T CB -0.705 68.088 68.868 -0.125 0.000 0.871 133 T HN 1.084 nan 8.240 nan 0.000 0.479 134 A N 1.113 123.840 122.820 -0.154 0.000 1.929 134 A HA 0.245 4.574 4.320 0.015 0.000 0.216 134 A C 2.470 179.986 177.584 -0.112 0.000 1.176 134 A CA 1.408 53.375 52.037 -0.116 0.000 0.628 134 A CB -0.744 18.202 19.000 -0.091 0.000 0.816 134 A HN 0.601 nan 8.150 nan 0.000 0.444 135 M N -0.477 119.057 119.600 -0.110 0.000 2.175 135 M HA -0.123 4.366 4.480 0.015 0.000 0.264 135 M C 2.134 178.314 176.300 -0.200 0.000 1.063 135 M CA 2.152 57.423 55.300 -0.050 0.000 1.119 135 M CB -0.167 32.493 32.600 0.099 0.000 1.377 135 M HN 0.439 nan 8.290 nan 0.000 0.415 136 K N -0.101 120.030 120.400 -0.448 0.000 2.147 136 K HA -0.196 4.133 4.320 0.015 0.000 0.205 136 K C 1.756 178.122 176.600 -0.391 0.000 1.049 136 K CA 1.656 57.454 56.287 -0.815 0.000 0.936 136 K CB -0.009 32.004 32.500 -0.812 0.000 0.722 136 K HN 0.539 nan 8.250 nan 0.000 0.446 137 Q N -0.442 119.219 119.800 -0.231 0.000 2.163 137 Q HA -0.000 4.349 4.340 0.015 0.000 0.198 137 Q C 2.171 178.117 176.000 -0.090 0.000 0.954 137 Q CA 0.956 56.678 55.803 -0.134 0.000 0.851 137 Q CB 0.009 28.686 28.738 -0.102 0.000 0.928 137 Q HN 0.402 nan 8.270 nan 0.000 0.459 138 A N 0.513 123.283 122.820 -0.083 0.000 1.933 138 A HA -0.139 4.190 4.320 0.015 0.000 0.218 138 A C 2.285 179.859 177.584 -0.016 0.000 1.175 138 A CA 1.279 53.291 52.037 -0.041 0.000 0.628 138 A CB -0.651 18.331 19.000 -0.030 0.000 0.814 138 A HN 0.209 nan 8.150 nan 0.000 0.444 139 V N 0.308 120.203 119.914 -0.032 0.000 2.346 139 V HA -0.167 3.962 4.120 0.015 0.000 0.244 139 V C 2.065 178.180 176.094 0.035 0.000 1.037 139 V CA 2.205 64.512 62.300 0.012 0.000 1.029 139 V CB -0.628 31.206 31.823 0.019 0.000 0.663 139 V HN 0.510 nan 8.190 nan 0.000 0.454 140 D N 0.021 120.414 120.400 -0.013 0.000 2.182 140 D HA -0.159 4.490 4.640 0.015 0.000 0.201 140 D C 1.936 178.284 176.300 0.080 0.000 0.986 140 D CA 1.468 55.495 54.000 0.046 0.000 0.847 140 D CB -0.374 40.418 40.800 -0.013 0.000 0.942 140 D HN 0.569 nan 8.370 nan 0.000 0.467 141 N N 0.032 118.751 118.700 0.031 0.000 2.250 141 N HA -0.007 4.742 4.740 0.015 0.000 0.181 141 N C 1.811 177.340 175.510 0.032 0.000 1.017 141 N CA 0.700 53.761 53.050 0.019 0.000 0.866 141 N CB 0.135 38.617 38.487 -0.008 0.000 0.985 141 N HN 0.048 nan 8.380 nan 0.000 0.429 142 A N 0.627 123.479 122.820 0.053 0.000 1.902 142 A HA -0.193 4.136 4.320 0.015 0.000 0.217 142 A C 1.975 179.622 177.584 0.105 0.000 1.181 142 A CA 1.089 53.162 52.037 0.060 0.000 0.623 142 A CB -0.839 18.203 19.000 0.071 0.000 0.818 142 A HN 0.440 nan 8.150 nan 0.000 0.443 143 Y N 0.655 120.955 120.300 0.001 0.000 2.163 143 Y HA -0.042 4.518 4.550 0.017 0.000 0.288 143 Y C 2.610 178.509 175.900 -0.001 0.000 1.136 143 Y CA 1.028 59.132 58.100 0.007 0.000 1.147 143 Y CB -0.650 37.819 38.460 0.015 0.000 0.987 143 Y HN 0.286 nan 8.280 nan 0.000 0.509 144 A N 0.171 122.970 122.820 -0.036 0.000 2.067 144 A HA -0.149 4.180 4.320 0.015 0.000 0.219 144 A C 2.127 179.644 177.584 -0.111 0.000 1.158 144 A CA 1.475 53.439 52.037 -0.122 0.000 0.661 144 A CB -0.666 18.314 19.000 -0.034 0.000 0.801 144 A HN 0.457 nan 8.150 nan 0.000 0.452 145 R N -0.542 119.917 120.500 -0.068 0.000 2.335 145 R HA 0.262 4.611 4.340 0.015 0.000 0.223 145 R C 0.963 177.221 176.300 -0.070 0.000 0.940 145 R CA 0.971 57.035 56.100 -0.060 0.000 1.086 145 R CB -0.688 29.588 30.300 -0.039 0.000 1.073 145 R HN 0.696 nan 8.270 nan 0.000 0.504 146 G N -0.065 108.671 108.800 -0.107 0.000 2.137 146 G HA2 -0.216 3.753 3.960 0.015 0.000 0.237 146 G HA3 -0.216 3.753 3.960 0.015 0.000 0.237 146 G C -0.370 174.509 174.900 -0.035 0.000 1.002 146 G CA 0.148 45.190 45.100 -0.097 0.000 0.702 146 G HN 0.198 nan 8.290 nan 0.000 0.515 147 V N 0.670 120.590 119.914 0.010 0.000 2.472 147 V HA 0.544 4.673 4.120 0.015 0.000 0.290 147 V C 0.859 177.046 176.094 0.155 0.000 1.037 147 V CA -0.818 61.521 62.300 0.065 0.000 0.908 147 V CB 1.956 33.815 31.823 0.060 0.000 0.985 147 V HN 0.269 nan 8.190 nan 0.000 0.454 148 V N 5.846 125.841 119.914 0.134 0.000 2.427 148 V HA 0.239 4.368 4.120 0.015 0.000 0.268 148 V C 0.027 176.201 176.094 0.133 0.000 1.046 148 V CA -0.273 62.126 62.300 0.165 0.000 0.970 148 V CB 1.128 33.022 31.823 0.118 0.000 1.001 148 V HN 0.608 nan 8.190 nan 0.000 0.476 149 V N 6.129 126.119 119.914 0.127 0.000 2.370 149 V HA 0.502 4.631 4.120 0.015 0.000 0.283 149 V C -0.096 176.026 176.094 0.047 0.000 1.023 149 V CA -0.535 61.813 62.300 0.080 0.000 0.857 149 V CB 1.577 33.441 31.823 0.068 0.000 0.985 149 V HN 0.588 nan 8.190 nan 0.000 0.443 150 V N 3.623 123.572 119.914 0.059 0.000 2.540 150 V HA 0.931 5.060 4.120 0.015 0.000 0.302 150 V C 0.180 176.307 176.094 0.055 0.000 1.035 150 V CA -0.420 61.910 62.300 0.050 0.000 0.873 150 V CB 1.673 33.532 31.823 0.061 0.000 0.992 150 V HN 1.045 nan 8.190 nan 0.000 0.428 151 A N 3.148 125.993 122.820 0.042 0.000 2.475 151 A HA 0.941 5.270 4.320 0.015 0.000 0.301 151 A C -0.098 177.508 177.584 0.036 0.000 1.059 151 A CA -0.361 51.703 52.037 0.045 0.000 0.710 151 A CB 1.636 20.659 19.000 0.039 0.000 1.288 151 A HN 1.473 nan 8.150 nan 0.000 0.408 152 A N 0.661 123.511 122.820 0.050 0.000 2.488 152 A HA 0.514 4.843 4.320 0.015 0.000 0.249 152 A C 1.328 178.920 177.584 0.012 0.000 1.083 152 A CA 0.373 52.441 52.037 0.051 0.000 0.768 152 A CB -0.026 19.020 19.000 0.077 0.000 1.017 152 A HN 2.117 nan 8.150 nan 0.000 0.496 153 A N 2.285 125.105 122.820 -0.000 0.000 2.015 153 A HA 0.456 4.785 4.320 0.015 0.000 0.219 153 A C 1.394 178.945 177.584 -0.055 0.000 1.163 153 A CA 1.533 53.539 52.037 -0.051 0.000 0.646 153 A CB -0.687 18.273 19.000 -0.066 0.000 0.806 153 A HN 2.763 nan 8.150 nan 0.000 0.448 154 G N -1.746 107.052 108.800 -0.002 0.000 2.375 154 G HA2 0.092 4.061 3.960 0.015 0.000 0.663 154 G HA3 0.092 4.061 3.960 0.015 0.000 0.663 154 G C -0.817 174.117 174.900 0.057 0.000 1.391 154 G CA -0.293 44.810 45.100 0.004 0.000 0.949 154 G HN 0.124 nan 8.290 nan 0.000 0.646 155 N N 0.160 118.897 118.700 0.062 0.000 2.389 155 N HA 0.213 4.962 4.740 0.015 0.000 0.260 155 N C 1.268 176.835 175.510 0.096 0.000 1.191 155 N CA 0.263 53.387 53.050 0.123 0.000 0.885 155 N CB 1.145 39.647 38.487 0.024 0.000 1.162 155 N HN 0.360 nan 8.380 nan 0.000 0.512 156 S N -0.204 115.528 115.700 0.053 0.000 2.603 156 S HA 0.175 4.654 4.470 0.015 0.000 0.220 156 S C 1.441 176.069 174.600 0.046 0.000 0.967 156 S CA 0.174 58.395 58.200 0.035 0.000 0.920 156 S CB -0.036 63.165 63.200 0.001 0.000 0.773 156 S HN 0.654 nan 8.310 nan 0.000 0.529 157 G N 2.267 111.110 108.800 0.072 0.000 2.564 157 G HA2 -0.324 3.645 3.960 0.015 0.000 0.309 157 G HA3 -0.324 3.645 3.960 0.015 0.000 0.309 157 G C -0.180 174.742 174.900 0.035 0.000 1.320 157 G CA -0.040 45.097 45.100 0.061 0.000 0.941 157 G HN 0.515 nan 8.290 nan 0.000 0.543 158 N N -0.378 118.359 118.700 0.062 0.000 2.515 158 N HA 0.541 5.290 4.740 0.015 0.000 0.279 158 N C -0.247 175.308 175.510 0.075 0.000 1.164 158 N CA 0.634 53.741 53.050 0.094 0.000 0.982 158 N CB 1.330 39.906 38.487 0.149 0.000 1.170 158 N HN 0.847 nan 8.380 nan 0.000 0.474 159 S N 1.238 116.987 115.700 0.083 0.000 2.357 159 S HA 0.452 4.931 4.470 0.015 0.000 0.209 159 S C 0.222 174.860 174.600 0.064 0.000 0.981 159 S CA 0.008 58.245 58.200 0.060 0.000 1.106 159 S CB -0.639 62.587 63.200 0.043 0.000 1.266 159 S HN 1.026 nan 8.310 nan 0.000 0.410 160 G N 3.661 112.496 108.800 0.058 0.000 2.594 160 G HA2 -0.274 3.695 3.960 0.015 0.000 0.297 160 G HA3 -0.274 3.695 3.960 0.015 0.000 0.297 160 G C 0.403 175.328 174.900 0.042 0.000 1.273 160 G CA 0.413 45.537 45.100 0.040 0.000 0.974 160 G HN 2.133 nan 8.290 nan 0.000 0.552 161 S N -0.849 114.857 115.700 0.010 0.000 2.560 161 S HA 0.582 5.061 4.470 0.015 0.000 0.227 161 S C 0.136 174.775 174.600 0.066 0.000 1.280 161 S CA 0.810 58.991 58.200 -0.032 0.000 1.260 161 S CB 0.908 64.039 63.200 -0.115 0.000 1.002 161 S HN 0.984 nan 8.310 nan 0.000 0.509 162 T N 2.230 116.857 114.554 0.120 0.000 2.925 162 T HA 0.371 4.730 4.350 0.015 0.000 0.285 162 T C -0.440 174.326 174.700 0.110 0.000 1.021 162 T CA -0.699 61.461 62.100 0.099 0.000 1.042 162 T CB 0.845 69.744 68.868 0.050 0.000 1.037 162 T HN 0.454 nan 8.240 nan 0.000 0.481 163 N N 1.763 120.485 118.700 0.037 0.000 2.411 163 N HA 0.113 4.862 4.740 0.015 0.000 0.259 163 N C 0.577 176.030 175.510 -0.096 0.000 1.103 163 N CA -0.007 53.002 53.050 -0.069 0.000 0.954 163 N CB 1.107 39.552 38.487 -0.070 0.000 1.085 163 N HN 0.736 nan 8.380 nan 0.000 0.485 164 T N 1.386 115.852 114.554 -0.148 0.000 3.248 164 T HA 0.293 4.652 4.350 0.015 0.000 0.271 164 T C 0.700 175.308 174.700 -0.153 0.000 1.005 164 T CA -0.485 61.546 62.100 -0.115 0.000 0.902 164 T CB -0.266 68.555 68.868 -0.079 0.000 1.102 164 T HN 0.267 nan 8.240 nan 0.000 0.548 165 I N 2.706 123.147 120.570 -0.214 0.000 2.371 165 I HA 0.461 4.640 4.170 0.015 0.000 0.290 165 I C 1.205 177.135 176.117 -0.312 0.000 1.028 165 I CA -0.321 60.829 61.300 -0.251 0.000 1.345 165 I CB 0.703 38.526 38.000 -0.294 0.000 1.407 165 I HN 0.358 nan 8.210 nan 0.000 0.501 166 G N 5.894 114.536 108.800 -0.262 0.000 2.537 166 G HA2 0.447 4.416 3.960 0.015 0.000 0.297 166 G HA3 0.447 4.416 3.960 0.015 0.000 0.297 166 G C -1.237 173.396 174.900 -0.445 0.000 1.310 166 G CA -0.321 44.614 45.100 -0.276 0.000 1.027 166 G HN 0.424 nan 8.290 nan 0.000 0.505 167 Y N -0.451 119.770 120.300 -0.132 0.000 2.419 167 Y HA 0.364 4.923 4.550 0.015 0.000 0.328 167 Y C -1.162 174.710 175.900 -0.047 0.000 1.162 167 Y CA -2.013 55.971 58.100 -0.193 0.000 1.174 167 Y CB 2.359 40.686 38.460 -0.221 0.000 1.228 167 Y HN 0.307 nan 8.280 nan 0.000 0.473 168 P HA 0.011 nan 4.420 nan 0.000 0.249 168 P C 0.824 178.116 177.300 -0.013 0.000 1.229 168 P CA 0.846 64.044 63.100 0.163 0.000 0.788 168 P CB 0.026 31.931 31.700 0.342 0.000 1.072 169 A N 1.265 124.032 122.820 -0.088 0.000 1.986 169 A HA -0.221 4.107 4.320 0.015 0.000 0.220 169 A C 2.303 179.759 177.584 -0.213 0.000 1.171 169 A CA 1.688 53.653 52.037 -0.120 0.000 0.640 169 A CB -1.182 17.745 19.000 -0.122 0.000 0.811 169 A HN 0.147 nan 8.150 nan 0.000 0.451 170 K N -1.673 118.461 120.400 -0.443 0.000 2.283 170 K HA -0.079 4.250 4.320 0.015 0.000 0.202 170 K C -0.566 175.879 176.600 -0.257 0.000 1.048 170 K CA 0.244 56.227 56.287 -0.506 0.000 0.948 170 K CB -0.150 31.722 32.500 -1.047 0.000 0.742 170 K HN 0.535 nan 8.250 nan 0.000 0.458 171 Y N 1.780 122.078 120.300 -0.002 0.000 2.377 171 Y HA -0.051 4.510 4.550 0.018 0.000 0.330 171 Y C 1.103 176.975 175.900 -0.046 0.000 1.108 171 Y CA -0.660 57.458 58.100 0.030 0.000 1.308 171 Y CB 0.565 39.066 38.460 0.068 0.000 1.216 171 Y HN 0.026 nan 8.280 nan 0.000 0.518 172 D N 0.742 121.218 120.400 0.127 0.000 2.203 172 D HA -0.179 4.470 4.640 0.015 0.000 0.199 172 D C 1.516 177.737 176.300 -0.131 0.000 0.997 172 D CA 1.952 55.955 54.000 0.005 0.000 0.863 172 D CB -0.193 40.624 40.800 0.030 0.000 0.928 172 D HN 0.538 nan 8.370 nan 0.000 0.458 173 S N -0.473 115.142 115.700 -0.143 0.000 2.603 173 S HA 0.125 4.604 4.470 0.015 0.000 0.220 173 S C 0.704 175.035 174.600 -0.448 0.000 0.967 173 S CA -0.229 57.692 58.200 -0.464 0.000 0.920 173 S CB 0.446 63.562 63.200 -0.139 0.000 0.773 173 S HN -0.047 nan 8.310 nan 0.000 0.529 174 V N 2.007 121.806 119.914 -0.192 0.000 2.604 174 V HA 0.431 4.560 4.120 0.015 0.000 0.305 174 V C -0.311 175.726 176.094 -0.094 0.000 1.043 174 V CA -1.008 61.231 62.300 -0.100 0.000 0.888 174 V CB 1.756 33.596 31.823 0.028 0.000 0.995 174 V HN 0.298 nan 8.190 nan 0.000 0.429 175 I N 3.763 124.293 120.570 -0.068 0.000 2.337 175 I HA 0.458 4.637 4.170 0.015 0.000 0.291 175 I C 0.784 176.885 176.117 -0.025 0.000 1.046 175 I CA -0.003 61.272 61.300 -0.041 0.000 1.324 175 I CB 1.150 39.144 38.000 -0.011 0.000 1.409 175 I HN 0.717 nan 8.210 nan 0.000 0.494 176 A N 7.415 130.209 122.820 -0.043 0.000 2.310 176 A HA 0.530 4.859 4.320 0.015 0.000 0.300 176 A C -0.172 177.396 177.584 -0.027 0.000 1.269 176 A CA -0.387 51.621 52.037 -0.050 0.000 0.909 176 A CB 0.125 19.068 19.000 -0.095 0.000 1.144 176 A HN 0.503 nan 8.150 nan 0.000 0.540 177 V N 3.322 123.236 119.914 -0.000 0.000 2.407 177 V HA 0.595 4.724 4.120 0.015 0.000 0.278 177 V C 1.084 177.194 176.094 0.027 0.000 1.037 177 V CA 0.042 62.356 62.300 0.025 0.000 0.900 177 V CB 1.130 32.987 31.823 0.057 0.000 0.983 177 V HN 1.016 nan 8.190 nan 0.000 0.459 178 G N 2.773 111.586 108.800 0.021 0.000 2.531 178 G HA2 0.754 4.723 3.960 0.015 0.000 0.313 178 G HA3 0.754 4.723 3.960 0.015 0.000 0.313 178 G C -0.625 174.306 174.900 0.051 0.000 1.238 178 G CA -0.259 44.850 45.100 0.015 0.000 0.994 178 G HN 1.094 nan 8.290 nan 0.000 0.493 179 A N -0.991 121.849 122.820 0.034 0.000 2.374 179 A HA 0.822 5.151 4.320 0.015 0.000 0.317 179 A C -0.282 177.285 177.584 -0.028 0.000 1.094 179 A CA -0.356 51.713 52.037 0.053 0.000 0.765 179 A CB 1.708 20.819 19.000 0.185 0.000 1.268 179 A HN 1.967 nan 8.150 nan 0.000 0.438 180 V N -0.502 119.430 119.914 0.030 0.000 3.102 180 V HA 0.853 4.982 4.120 0.015 0.000 0.312 180 V C -0.689 175.453 176.094 0.080 0.000 1.135 180 V CA -0.744 61.573 62.300 0.028 0.000 1.022 180 V CB 1.783 33.647 31.823 0.068 0.000 1.056 180 V HN 0.981 nan 8.190 nan 0.000 0.436 181 D N 0.594 121.022 120.400 0.046 0.000 2.539 181 D HA 0.370 5.019 4.640 0.015 0.000 0.276 181 D C 1.297 177.574 176.300 -0.039 0.000 1.206 181 D CA 0.117 54.143 54.000 0.043 0.000 1.081 181 D CB 0.538 41.319 40.800 -0.031 0.000 1.142 181 D HN 0.749 nan 8.370 nan 0.000 0.595 182 S N -1.292 114.157 115.700 -0.418 0.000 2.500 182 S HA -0.134 4.345 4.470 0.015 0.000 0.239 182 S C 0.853 175.308 174.600 -0.242 0.000 0.989 182 S CA 0.356 58.130 58.200 -0.709 0.000 0.951 182 S CB -0.578 61.967 63.200 -1.090 0.000 0.759 182 S HN 0.438 nan 8.310 nan 0.000 0.523 183 N N 0.749 119.364 118.700 -0.142 0.000 2.236 183 N HA 0.210 4.959 4.740 0.015 0.000 0.196 183 N C -0.103 175.388 175.510 -0.033 0.000 1.114 183 N CA 0.531 53.536 53.050 -0.075 0.000 0.859 183 N CB 0.433 38.879 38.487 -0.068 0.000 0.982 183 N HN 0.338 nan 8.380 nan 0.000 0.493 184 S N -0.085 115.610 115.700 -0.008 0.000 3.228 184 S HA -0.184 4.295 4.470 0.015 0.000 0.282 184 S C -0.016 174.601 174.600 0.028 0.000 1.286 184 S CA 0.371 58.581 58.200 0.017 0.000 1.066 184 S CB -1.889 61.311 63.200 0.001 0.000 1.277 184 S HN 0.548 nan 8.310 nan 0.000 0.661 185 N N 1.288 120.001 118.700 0.021 0.000 2.518 185 N HA 0.305 5.054 4.740 0.015 0.000 0.283 185 N C 0.122 175.666 175.510 0.058 0.000 1.119 185 N CA -0.651 52.428 53.050 0.049 0.000 0.983 185 N CB 0.535 39.025 38.487 0.006 0.000 1.139 185 N HN 0.395 nan 8.380 nan 0.000 0.465 186 R N 1.710 122.287 120.500 0.128 0.000 2.623 186 R HA 0.225 4.574 4.340 0.015 0.000 0.271 186 R C -0.707 175.501 176.300 -0.153 0.000 1.043 186 R CA -0.422 55.669 56.100 -0.015 0.000 1.083 186 R CB 0.428 30.629 30.300 -0.165 0.000 0.974 186 R HN 0.496 nan 8.270 nan 0.000 0.436 187 A N 2.959 125.593 122.820 -0.310 0.000 2.328 187 A HA 0.171 4.500 4.320 0.015 0.000 0.284 187 A C 1.277 178.502 177.584 -0.598 0.000 1.160 187 A CA -0.041 51.650 52.037 -0.577 0.000 0.818 187 A CB 0.824 19.151 19.000 -1.122 0.000 1.087 187 A HN 1.023 nan 8.150 nan 0.000 0.504 188 S N 1.915 117.387 115.700 -0.382 0.000 2.440 188 S HA -0.242 4.237 4.470 0.015 0.000 0.240 188 S C 1.253 175.786 174.600 -0.112 0.000 1.014 188 S CA 2.031 60.124 58.200 -0.177 0.000 0.980 188 S CB -0.845 62.326 63.200 -0.048 0.000 0.775 188 S HN 1.149 nan 8.310 nan 0.000 0.499 189 F N 1.451 121.408 119.950 0.012 0.000 2.664 189 F HA 0.469 5.003 4.527 0.011 0.000 0.296 189 F C 1.055 176.852 175.800 -0.004 0.000 1.125 189 F CA -0.482 57.523 58.000 0.008 0.000 1.444 189 F CB -1.110 37.898 39.000 0.013 0.000 1.114 189 F HN 0.113 nan 8.300 nan 0.000 0.576 190 S N 1.570 117.202 115.700 -0.113 0.000 2.546 190 S HA 0.086 4.565 4.470 0.015 0.000 0.290 190 S C 0.569 175.152 174.600 -0.028 0.000 1.262 190 S CA -0.316 57.872 58.200 -0.020 0.000 1.083 190 S CB -0.246 62.855 63.200 -0.165 0.000 0.859 190 S HN 0.382 nan 8.310 nan 0.000 0.495 191 S N 2.922 118.616 115.700 -0.011 0.000 2.566 191 S HA 0.289 4.768 4.470 0.015 0.000 0.280 191 S C 0.057 174.536 174.600 -0.202 0.000 1.343 191 S CA -0.247 57.901 58.200 -0.087 0.000 1.036 191 S CB 0.546 63.693 63.200 -0.089 0.000 0.866 191 S HN 0.829 nan 8.310 nan 0.000 0.526 192 V N -0.362 119.366 119.914 -0.309 0.000 2.864 192 V HA 1.095 5.224 4.120 0.015 0.000 0.314 192 V C 0.140 175.714 176.094 -0.866 0.000 1.073 192 V CA -0.194 61.727 62.300 -0.632 0.000 0.956 192 V CB 1.307 32.719 31.823 -0.686 0.000 1.023 192 V HN 1.149 nan 8.190 nan 0.000 0.435 193 G N 0.673 108.717 108.800 -1.260 0.000 2.347 193 G HA2 0.608 4.577 3.960 0.015 0.000 0.303 193 G HA3 0.608 4.577 3.960 0.015 0.000 0.303 193 G C 0.250 174.792 174.900 -0.597 0.000 1.481 193 G CA -0.057 44.475 45.100 -0.945 0.000 0.914 193 G HN 1.599 nan 8.290 nan 0.000 0.638 194 A N -0.281 122.368 122.820 -0.285 0.000 1.948 194 A HA 0.013 4.342 4.320 0.015 0.000 0.220 194 A C 1.838 179.348 177.584 -0.123 0.000 1.177 194 A CA 2.517 54.487 52.037 -0.112 0.000 0.636 194 A CB -0.415 18.572 19.000 -0.021 0.000 0.815 194 A HN 0.746 nan 8.150 nan 0.000 0.449 195 E N -0.795 119.311 120.200 -0.158 0.000 2.516 195 E HA 0.075 4.434 4.350 0.015 0.000 0.199 195 E C 0.217 176.735 176.600 -0.137 0.000 1.069 195 E CA -0.237 56.082 56.400 -0.135 0.000 0.876 195 E CB -0.283 29.320 29.700 -0.162 0.000 0.843 195 E HN 0.484 nan 8.360 nan 0.000 0.530 196 L N 1.039 122.158 121.223 -0.172 0.000 2.513 196 L HA -0.011 4.338 4.340 0.015 0.000 0.272 196 L C 0.974 177.799 176.870 -0.076 0.000 1.187 196 L CA 0.859 55.613 54.840 -0.144 0.000 0.895 196 L CB 0.724 42.664 42.059 -0.198 0.000 1.147 196 L HN -0.038 nan 8.230 nan 0.000 0.483 197 E N 2.967 123.138 120.200 -0.048 0.000 2.207 197 E HA 0.198 4.557 4.350 0.015 0.000 0.197 197 E C -0.512 176.094 176.600 0.010 0.000 0.914 197 E CA 0.628 57.019 56.400 -0.015 0.000 0.914 197 E CB 0.706 30.397 29.700 -0.015 0.000 0.893 197 E HN 0.554 nan 8.360 nan 0.000 0.479 198 V N -1.350 118.573 119.914 0.014 0.000 3.159 198 V HA 0.552 4.681 4.120 0.015 0.000 0.308 198 V C -0.635 175.482 176.094 0.039 0.000 1.190 198 V CA -1.189 61.131 62.300 0.033 0.000 1.037 198 V CB 1.950 33.796 31.823 0.038 0.000 1.060 198 V HN -0.025 nan 8.190 nan 0.000 0.437 199 M N 1.643 121.275 119.600 0.052 0.000 2.644 199 M HA 0.966 5.455 4.480 0.015 0.000 0.316 199 M C -0.120 176.206 176.300 0.043 0.000 1.200 199 M CA -0.376 54.958 55.300 0.058 0.000 0.944 199 M CB 1.795 34.451 32.600 0.094 0.000 1.691 199 M HN 1.322 nan 8.290 nan 0.000 0.471 200 A N 1.568 124.410 122.820 0.036 0.000 2.610 200 A HA 0.821 5.150 4.320 0.015 0.000 0.291 200 A C -2.860 174.696 177.584 -0.046 0.000 1.086 200 A CA -1.236 50.789 52.037 -0.020 0.000 0.677 200 A CB 1.145 20.161 19.000 0.028 0.000 1.278 200 A HN 0.505 nan 8.150 nan 0.000 0.414 201 P HA 0.228 nan 4.420 nan 0.000 0.261 201 P C 0.680 178.014 177.300 0.057 0.000 1.203 201 P CA 1.039 64.056 63.100 -0.139 0.000 0.767 201 P CB 0.581 31.975 31.700 -0.510 0.000 0.785 202 G N 2.113 111.035 108.800 0.203 0.000 3.215 202 G HA2 0.369 4.338 3.960 0.015 0.000 0.236 202 G HA3 0.369 4.338 3.960 0.015 0.000 0.236 202 G C 0.093 175.216 174.900 0.371 0.000 1.029 202 G CA 0.148 45.422 45.100 0.290 0.000 0.909 202 G HN 0.670 nan 8.290 nan 0.000 0.543 203 A N 0.341 123.382 122.820 0.369 0.000 2.260 203 A HA 0.614 4.943 4.320 0.015 0.000 0.314 203 A C 1.280 179.074 177.584 0.350 0.000 1.257 203 A CA 0.338 52.596 52.037 0.369 0.000 0.871 203 A CB 0.186 19.345 19.000 0.264 0.000 1.166 203 A HN 1.615 nan 8.150 nan 0.000 0.522 204 G N 1.362 110.329 108.800 0.278 0.000 2.295 204 G HA2 0.008 3.977 3.960 0.015 0.000 0.287 204 G HA3 0.008 3.977 3.960 0.015 0.000 0.287 204 G C 0.329 175.442 174.900 0.355 0.000 1.055 204 G CA 0.488 45.745 45.100 0.262 0.000 0.922 204 G HN 2.285 nan 8.290 nan 0.000 0.503 205 V N -0.867 119.242 119.914 0.324 0.000 2.461 205 V HA 0.709 4.838 4.120 0.015 0.000 0.275 205 V C 0.230 176.544 176.094 0.365 0.000 1.047 205 V CA -1.534 60.945 62.300 0.298 0.000 0.955 205 V CB 1.136 33.107 31.823 0.246 0.000 0.988 205 V HN 0.539 nan 8.190 nan 0.000 0.471 206 Y N 5.385 125.769 120.300 0.140 0.000 2.316 206 Y HA 0.657 5.213 4.550 0.011 0.000 0.331 206 Y C 0.467 176.342 175.900 -0.042 0.000 1.083 206 Y CA 0.823 58.990 58.100 0.112 0.000 1.206 206 Y CB 1.325 39.835 38.460 0.083 0.000 1.195 206 Y HN 1.073 nan 8.280 nan 0.000 0.497 207 S N 2.140 117.555 115.700 -0.475 0.000 2.727 207 S HA 0.473 4.952 4.470 0.015 0.000 0.278 207 S C -1.076 173.305 174.600 -0.365 0.000 1.186 207 S CA -0.399 57.440 58.200 -0.601 0.000 0.836 207 S CB 0.363 62.928 63.200 -1.059 0.000 1.186 207 S HN 0.805 nan 8.310 nan 0.000 0.499 208 T N 0.687 115.104 114.554 -0.229 0.000 2.903 208 T HA 0.473 4.832 4.350 0.015 0.000 0.314 208 T C -0.904 173.793 174.700 -0.005 0.000 1.078 208 T CA 0.181 62.156 62.100 -0.209 0.000 1.114 208 T CB 0.237 68.766 68.868 -0.565 0.000 0.987 208 T HN 0.566 nan 8.240 nan 0.000 0.548 209 Y N 1.066 121.286 120.300 -0.133 0.000 2.519 209 Y HA 0.407 4.965 4.550 0.014 0.000 0.336 209 Y C -2.747 173.153 175.900 -0.001 0.000 1.089 209 Y CA -2.502 55.590 58.100 -0.014 0.000 1.025 209 Y CB 1.967 40.437 38.460 0.017 0.000 1.318 209 Y HN 0.516 nan 8.280 nan 0.000 0.452 210 P HA -0.014 nan 4.420 nan 0.000 0.259 210 P C -0.463 176.752 177.300 -0.143 0.000 1.155 210 P CA 1.993 64.948 63.100 -0.241 0.000 0.759 210 P CB 0.151 31.626 31.700 -0.374 0.000 0.753 211 T N 1.927 116.388 114.554 -0.155 0.000 4.200 211 T HA -0.155 4.204 4.350 0.015 0.000 0.353 211 T C 0.100 174.653 174.700 -0.246 0.000 0.755 211 T CA 0.118 62.119 62.100 -0.165 0.000 1.985 211 T CB -2.691 66.115 68.868 -0.103 0.000 1.847 211 T HN 0.711 nan 8.240 nan 0.000 0.900 212 N N -1.126 117.284 118.700 -0.484 0.000 2.756 212 N HA -0.133 4.616 4.740 0.015 0.000 0.248 212 N C 0.023 175.192 175.510 -0.568 0.000 1.062 212 N CA 1.796 54.398 53.050 -0.745 0.000 0.696 212 N CB -1.239 37.008 38.487 -0.401 0.000 0.946 212 N HN 0.934 nan 8.380 nan 0.000 0.548 213 T N -1.431 112.794 114.554 -0.548 0.000 2.647 213 T HA 0.754 5.113 4.350 0.015 0.000 0.295 213 T C -1.835 172.428 174.700 -0.729 0.000 1.126 213 T CA -0.459 61.381 62.100 -0.433 0.000 1.040 213 T CB 0.864 69.697 68.868 -0.059 0.000 1.472 213 T HN 0.074 nan 8.240 nan 0.000 0.500 214 Y N -0.266 120.085 120.300 0.085 0.000 2.470 214 Y HA 0.773 5.331 4.550 0.013 0.000 0.341 214 Y C 0.100 175.928 175.900 -0.120 0.000 1.021 214 Y CA -0.951 57.062 58.100 -0.145 0.000 1.025 214 Y CB 2.050 40.188 38.460 -0.538 0.000 1.266 214 Y HN 0.856 nan 8.280 nan 0.000 0.448 215 A N 0.682 123.474 122.820 -0.047 0.000 2.530 215 A HA 0.934 5.263 4.320 0.015 0.000 0.288 215 A C -1.048 176.636 177.584 0.167 0.000 1.172 215 A CA -0.885 51.128 52.037 -0.039 0.000 0.733 215 A CB 1.522 20.161 19.000 -0.602 0.000 1.320 215 A HN 0.571 nan 8.150 nan 0.000 0.419 216 T N 0.885 115.523 114.554 0.140 0.000 2.823 216 T HA 0.678 5.037 4.350 0.015 0.000 0.279 216 T C -0.691 173.985 174.700 -0.040 0.000 0.998 216 T CA -0.066 62.158 62.100 0.206 0.000 0.994 216 T CB 0.543 69.548 68.868 0.230 0.000 0.960 216 T HN 0.471 nan 8.240 nan 0.000 0.448 217 L N 2.719 123.897 121.223 -0.075 0.000 2.376 217 L HA 0.618 4.967 4.340 0.015 0.000 0.258 217 L C -0.661 176.180 176.870 -0.049 0.000 1.013 217 L CA -1.248 53.480 54.840 -0.187 0.000 0.822 217 L CB 2.203 43.974 42.059 -0.479 0.000 1.388 217 L HN 0.441 nan 8.230 nan 0.000 0.413 218 N N 0.562 119.205 118.700 -0.095 0.000 2.314 218 N HA 0.838 5.587 4.740 0.015 0.000 0.304 218 N C -0.487 174.849 175.510 -0.290 0.000 1.073 218 N CA -0.332 52.659 53.050 -0.099 0.000 0.822 218 N CB 2.334 40.725 38.487 -0.160 0.000 1.280 218 N HN 0.833 nan 8.380 nan 0.000 0.489 219 G N -0.964 107.697 108.800 -0.231 0.000 2.329 219 G HA2 -0.035 3.934 3.960 0.015 0.000 0.308 219 G HA3 -0.035 3.934 3.960 0.015 0.000 0.308 219 G C 0.472 175.463 174.900 0.151 0.000 1.587 219 G CA -0.156 44.817 45.100 -0.213 0.000 0.978 219 G HN 0.447 nan 8.290 nan 0.000 0.685 220 T N -1.487 113.194 114.554 0.212 0.000 3.025 220 T HA -0.022 4.337 4.350 0.015 0.000 0.270 220 T C 2.254 177.041 174.700 0.144 0.000 1.126 220 T CA 2.158 64.383 62.100 0.207 0.000 1.105 220 T CB -0.034 68.932 68.868 0.164 0.000 0.884 220 T HN 0.506 nan 8.240 nan 0.000 0.522 221 S N 1.006 116.778 115.700 0.120 0.000 2.423 221 S HA 0.113 4.592 4.470 0.015 0.000 0.231 221 S C 1.687 176.329 174.600 0.071 0.000 1.014 221 S CA 0.920 59.190 58.200 0.116 0.000 0.965 221 S CB -0.333 62.972 63.200 0.175 0.000 0.785 221 S HN 0.387 nan 8.310 nan 0.000 0.495 222 M N 0.622 120.278 119.600 0.093 0.000 2.476 222 M HA 0.286 4.775 4.480 0.015 0.000 0.262 222 M C 2.007 178.440 176.300 0.223 0.000 1.111 222 M CA 0.466 55.844 55.300 0.129 0.000 1.127 222 M CB -0.486 32.220 32.600 0.176 0.000 1.376 222 M HN 0.285 nan 8.290 nan 0.000 0.465 223 A N -1.177 121.783 122.820 0.233 0.000 1.874 223 A HA -0.087 4.242 4.320 0.015 0.000 0.214 223 A C 2.325 180.042 177.584 0.222 0.000 1.189 223 A CA 1.794 53.992 52.037 0.268 0.000 0.615 223 A CB -1.090 18.018 19.000 0.180 0.000 0.830 223 A HN 0.379 nan 8.150 nan 0.000 0.443 224 S N 0.137 115.922 115.700 0.143 0.000 2.372 224 S HA -0.118 4.361 4.470 0.015 0.000 0.227 224 S C -0.298 174.353 174.600 0.085 0.000 1.044 224 S CA 1.897 60.160 58.200 0.104 0.000 1.050 224 S CB -0.841 62.412 63.200 0.089 0.000 0.901 224 S HN 0.500 nan 8.310 nan 0.000 0.447 225 P HA -0.046 nan 4.420 nan 0.000 0.225 225 P C 0.507 177.770 177.300 -0.062 0.000 1.148 225 P CA 1.261 64.344 63.100 -0.029 0.000 0.779 225 P CB -0.248 31.396 31.700 -0.093 0.000 0.780 226 H N -0.950 118.134 119.070 0.022 0.000 2.395 226 H HA -0.018 4.545 4.556 0.012 0.000 0.299 226 H C 1.888 177.232 175.328 0.025 0.000 1.070 226 H CA 1.001 57.057 56.048 0.013 0.000 1.356 226 H CB -0.336 29.430 29.762 0.008 0.000 1.401 226 H HN -0.131 nan 8.280 nan 0.000 0.524 227 V N 0.331 120.339 119.914 0.158 0.000 2.719 227 V HA -0.131 3.998 4.120 0.015 0.000 0.252 227 V C 2.390 178.533 176.094 0.082 0.000 1.065 227 V CA 1.319 63.682 62.300 0.105 0.000 1.086 227 V CB -0.553 31.323 31.823 0.089 0.000 0.700 227 V HN 0.529 nan 8.190 nan 0.000 0.467 228 A N 0.681 123.544 122.820 0.072 0.000 1.929 228 A HA 0.020 4.349 4.320 0.015 0.000 0.216 228 A C 2.377 179.996 177.584 0.058 0.000 1.176 228 A CA 1.600 53.676 52.037 0.064 0.000 0.628 228 A CB -0.972 18.064 19.000 0.059 0.000 0.816 228 A HN 0.496 nan 8.150 nan 0.000 0.444 229 G N -0.587 108.241 108.800 0.046 0.000 2.422 229 G HA2 0.087 4.056 3.960 0.015 0.000 0.218 229 G HA3 0.087 4.056 3.960 0.015 0.000 0.218 229 G C 1.638 176.572 174.900 0.056 0.000 1.140 229 G CA 1.237 46.361 45.100 0.041 0.000 0.775 229 G HN 0.710 nan 8.290 nan 0.000 0.545 230 A N 1.281 124.141 122.820 0.068 0.000 1.873 230 A HA 0.345 4.674 4.320 0.015 0.000 0.215 230 A C 2.823 180.442 177.584 0.059 0.000 1.186 230 A CA 2.016 54.092 52.037 0.066 0.000 0.616 230 A CB -0.826 18.217 19.000 0.072 0.000 0.823 230 A HN 0.710 nan 8.150 nan 0.000 0.442 231 A N 0.030 122.888 122.820 0.063 0.000 1.908 231 A HA 0.075 4.404 4.320 0.015 0.000 0.218 231 A C 2.484 180.103 177.584 0.058 0.000 1.181 231 A CA 2.318 54.392 52.037 0.063 0.000 0.627 231 A CB -1.019 18.023 19.000 0.070 0.000 0.818 231 A HN 1.099 nan 8.150 nan 0.000 0.445 232 A N -0.631 122.224 122.820 0.060 0.000 1.969 232 A HA 0.043 4.372 4.320 0.015 0.000 0.218 232 A C 2.173 179.791 177.584 0.056 0.000 1.169 232 A CA 1.340 53.413 52.037 0.060 0.000 0.635 232 A CB -0.473 18.565 19.000 0.063 0.000 0.810 232 A HN 0.479 nan 8.150 nan 0.000 0.445 233 L N -0.639 120.617 121.223 0.054 0.000 2.005 233 L HA -0.159 4.190 4.340 0.015 0.000 0.207 233 L C 2.499 179.374 176.870 0.008 0.000 1.072 233 L CA 1.368 56.241 54.840 0.055 0.000 0.744 233 L CB -0.548 41.546 42.059 0.059 0.000 0.895 233 L HN 0.367 nan 8.230 nan 0.000 0.433 234 I N -0.521 120.054 120.570 0.008 0.000 2.151 234 I HA -0.348 3.831 4.170 0.015 0.000 0.243 234 I C 2.400 178.505 176.117 -0.021 0.000 1.080 234 I CA 1.156 62.451 61.300 -0.008 0.000 1.339 234 I CB -0.262 37.764 38.000 0.043 0.000 1.039 234 I HN 0.231 nan 8.210 nan 0.000 0.409 235 L N 0.648 121.880 121.223 0.016 0.000 2.141 235 L HA -0.154 4.195 4.340 0.015 0.000 0.209 235 L C 2.803 179.678 176.870 0.007 0.000 1.094 235 L CA 2.092 56.946 54.840 0.024 0.000 0.763 235 L CB -1.111 40.972 42.059 0.041 0.000 0.908 235 L HN 0.364 nan 8.230 nan 0.000 0.437 236 S N -1.954 113.757 115.700 0.018 0.000 2.507 236 S HA -0.161 4.318 4.470 0.015 0.000 0.235 236 S C 1.964 176.585 174.600 0.035 0.000 0.988 236 S CA 0.828 59.072 58.200 0.073 0.000 0.944 236 S CB -0.145 63.143 63.200 0.147 0.000 0.762 236 S HN 0.432 nan 8.310 nan 0.000 0.526 237 K N 0.417 120.658 120.400 -0.266 0.000 2.240 237 K HA 0.122 4.451 4.320 0.015 0.000 0.202 237 K C -0.146 176.087 176.600 -0.613 0.000 1.053 237 K CA 0.500 56.310 56.287 -0.795 0.000 0.973 237 K CB 0.205 31.917 32.500 -1.314 0.000 0.924 237 K HN 0.518 nan 8.250 nan 0.000 0.477 238 H N 0.945 119.927 119.070 -0.148 0.000 2.360 238 H HA 0.175 4.739 4.556 0.015 0.000 0.233 238 H C -2.006 173.300 175.328 -0.038 0.000 1.473 238 H CA -1.938 54.061 56.048 -0.083 0.000 1.352 238 H CB 1.288 31.000 29.762 -0.082 0.000 1.493 238 H HN 0.163 nan 8.280 nan 0.000 0.533 239 P HA -0.243 nan 4.420 nan 0.000 0.217 239 P C 0.795 178.121 177.300 0.043 0.000 1.148 239 P CA 1.459 64.587 63.100 0.047 0.000 0.834 239 P CB 0.209 31.934 31.700 0.042 0.000 0.783 240 N N -0.820 117.910 118.700 0.050 0.000 2.573 240 N HA -0.056 4.693 4.740 0.015 0.000 0.187 240 N C 0.620 176.138 175.510 0.013 0.000 1.107 240 N CA 0.170 53.236 53.050 0.026 0.000 0.918 240 N CB -0.894 37.606 38.487 0.021 0.000 0.966 240 N HN 0.130 nan 8.380 nan 0.000 0.448 241 L N 1.140 122.378 121.223 0.026 0.000 2.439 241 L HA 0.168 4.517 4.340 0.015 0.000 0.269 241 L C 0.695 177.564 176.870 -0.002 0.000 1.179 241 L CA -0.823 54.021 54.840 0.007 0.000 0.828 241 L CB 0.654 42.725 42.059 0.021 0.000 1.106 241 L HN 0.238 nan 8.230 nan 0.000 0.467 242 S N 1.068 116.757 115.700 -0.018 0.000 2.646 242 S HA 0.466 4.945 4.470 0.015 0.000 0.276 242 S C 1.021 175.605 174.600 -0.027 0.000 1.222 242 S CA -0.291 57.886 58.200 -0.038 0.000 1.014 242 S CB 1.695 64.857 63.200 -0.063 0.000 0.991 242 S HN 0.700 nan 8.310 nan 0.000 0.533 243 A N 1.709 124.500 122.820 -0.049 0.000 1.917 243 A HA -0.119 4.210 4.320 0.015 0.000 0.219 243 A C 2.442 180.063 177.584 0.061 0.000 1.182 243 A CA 2.349 54.392 52.037 0.010 0.000 0.633 243 A CB -1.684 17.302 19.000 -0.023 0.000 0.819 243 A HN 1.050 nan 8.150 nan 0.000 0.448 244 S N -0.838 114.841 115.700 -0.034 0.000 2.387 244 S HA -0.273 4.206 4.470 0.015 0.000 0.230 244 S C 2.135 176.774 174.600 0.064 0.000 1.035 244 S CA 1.952 60.183 58.200 0.053 0.000 1.014 244 S CB -0.378 62.803 63.200 -0.032 0.000 0.836 244 S HN 0.717 nan 8.310 nan 0.000 0.466 245 Q N -0.151 119.663 119.800 0.024 0.000 2.049 245 Q HA -0.011 4.338 4.340 0.015 0.000 0.198 245 Q C 2.366 178.386 176.000 0.033 0.000 0.971 245 Q CA 1.507 57.321 55.803 0.018 0.000 0.833 245 Q CB -0.326 28.407 28.738 -0.008 0.000 0.896 245 Q HN 0.442 nan 8.270 nan 0.000 0.434 246 V N 1.554 121.494 119.914 0.044 0.000 2.252 246 V HA -0.344 3.785 4.120 0.015 0.000 0.249 246 V C 2.444 178.578 176.094 0.067 0.000 1.056 246 V CA 2.341 64.675 62.300 0.057 0.000 1.022 246 V CB -0.716 31.146 31.823 0.065 0.000 0.641 246 V HN 0.386 nan 8.190 nan 0.000 0.445 247 R N 0.418 120.973 120.500 0.093 0.000 2.103 247 R HA -0.264 4.085 4.340 0.015 0.000 0.242 247 R C 2.120 178.463 176.300 0.072 0.000 1.142 247 R CA 2.445 58.602 56.100 0.095 0.000 0.960 247 R CB -0.474 29.912 30.300 0.143 0.000 0.858 247 R HN 0.590 nan 8.270 nan 0.000 0.439 248 N N 0.407 119.148 118.700 0.068 0.000 2.188 248 N HA -0.115 4.634 4.740 0.015 0.000 0.184 248 N C 1.671 177.205 175.510 0.040 0.000 1.018 248 N CA 1.337 54.418 53.050 0.051 0.000 0.858 248 N CB -0.008 38.505 38.487 0.043 0.000 0.989 248 N HN 0.227 nan 8.380 nan 0.000 0.426 249 R N -0.645 119.876 120.500 0.036 0.000 2.152 249 R HA -0.060 4.289 4.340 0.015 0.000 0.232 249 R C 1.443 177.767 176.300 0.039 0.000 1.117 249 R CA 0.617 56.736 56.100 0.031 0.000 0.981 249 R CB -0.174 30.143 30.300 0.029 0.000 0.870 249 R HN 0.208 nan 8.270 nan 0.000 0.451 250 L N 0.164 121.415 121.223 0.046 0.000 2.044 250 L HA -0.114 4.235 4.340 0.015 0.000 0.205 250 L C 2.373 179.270 176.870 0.045 0.000 1.075 250 L CA 1.996 56.864 54.840 0.047 0.000 0.747 250 L CB -0.837 41.253 42.059 0.052 0.000 0.903 250 L HN 0.173 nan 8.230 nan 0.000 0.435 251 S N -3.003 112.724 115.700 0.045 0.000 2.436 251 S HA -0.045 4.434 4.470 0.015 0.000 0.228 251 S C 2.024 176.653 174.600 0.049 0.000 1.014 251 S CA 0.881 59.108 58.200 0.046 0.000 0.950 251 S CB -0.287 62.939 63.200 0.043 0.000 0.784 251 S HN 0.285 nan 8.310 nan 0.000 0.504 252 S N 2.036 117.762 115.700 0.043 0.000 2.387 252 S HA -0.018 4.461 4.470 0.015 0.000 0.226 252 S C 1.833 176.457 174.600 0.040 0.000 1.026 252 S CA 1.455 59.679 58.200 0.039 0.000 0.972 252 S CB -0.456 62.762 63.200 0.030 0.000 0.814 252 S HN 0.903 nan 8.310 nan 0.000 0.477 253 T N -0.047 114.530 114.554 0.039 0.000 3.223 253 T HA 0.626 4.985 4.350 0.015 0.000 0.259 253 T C 0.141 174.866 174.700 0.043 0.000 1.015 253 T CA -0.180 61.942 62.100 0.037 0.000 0.908 253 T CB 0.058 68.946 68.868 0.033 0.000 1.054 253 T HN 0.222 nan 8.240 nan 0.000 0.567 254 A N 1.481 124.331 122.820 0.051 0.000 2.366 254 A HA 0.526 4.855 4.320 0.015 0.000 0.272 254 A C 0.641 178.263 177.584 0.063 0.000 1.135 254 A CA -0.514 51.554 52.037 0.052 0.000 0.804 254 A CB -0.021 19.011 19.000 0.053 0.000 1.064 254 A HN 0.404 nan 8.150 nan 0.000 0.499 255 T N 3.520 118.103 114.554 0.048 0.000 2.771 255 T HA 0.097 4.456 4.350 0.015 0.000 0.277 255 T C 0.034 174.768 174.700 0.057 0.000 0.919 255 T CA 0.589 62.721 62.100 0.053 0.000 1.163 255 T CB -0.855 68.029 68.868 0.027 0.000 0.876 255 T HN 0.436 nan 8.240 nan 0.000 0.545 256 Y N 4.132 124.408 120.300 -0.041 0.000 2.895 256 Y HA -0.011 4.550 4.550 0.018 0.000 0.334 256 Y C 0.541 176.353 175.900 -0.146 0.000 1.261 256 Y CA 0.006 58.067 58.100 -0.064 0.000 1.560 256 Y CB 0.290 38.723 38.460 -0.045 0.000 1.253 256 Y HN 0.435 nan 8.280 nan 0.000 0.582 257 L N 4.931 125.737 121.223 -0.696 0.000 2.840 257 L HA 0.475 4.824 4.340 0.015 0.000 0.249 257 L C 0.935 177.076 176.870 -1.214 0.000 1.119 257 L CA 0.986 55.309 54.840 -0.861 0.000 0.930 257 L CB 0.241 41.704 42.059 -0.993 0.000 1.295 257 L HN 0.959 nan 8.230 nan 0.000 0.534 258 G N -1.633 106.404 108.800 -1.272 0.000 2.398 258 G HA2 0.083 4.052 3.960 0.015 0.000 0.251 258 G HA3 0.083 4.052 3.960 0.015 0.000 0.251 258 G C -1.162 173.609 174.900 -0.216 0.000 1.277 258 G CA -0.123 44.621 45.100 -0.593 0.000 0.927 258 G HN -0.186 nan 8.290 nan 0.000 0.477 259 S N 0.078 115.903 115.700 0.208 0.000 2.552 259 S HA 0.338 4.817 4.470 0.015 0.000 0.289 259 S C 2.059 176.841 174.600 0.303 0.000 1.304 259 S CA 0.928 59.297 58.200 0.281 0.000 1.063 259 S CB 0.697 64.129 63.200 0.386 0.000 0.848 259 S HN 1.869 nan 8.310 nan 0.000 0.499 260 S N 4.878 120.702 115.700 0.205 0.000 2.440 260 S HA -0.167 4.312 4.470 0.015 0.000 0.238 260 S C 1.536 176.210 174.600 0.122 0.000 1.010 260 S CA 1.135 59.424 58.200 0.148 0.000 0.972 260 S CB -0.618 62.651 63.200 0.116 0.000 0.774 260 S HN 0.807 nan 8.310 nan 0.000 0.501 261 F N 1.294 121.234 119.950 -0.016 0.000 2.234 261 F HA 0.053 4.588 4.527 0.013 0.000 0.299 261 F C 1.534 177.109 175.800 -0.375 0.000 1.087 261 F CA 0.994 58.868 58.000 -0.209 0.000 1.340 261 F CB -0.115 38.707 39.000 -0.298 0.000 1.031 261 F HN 0.198 nan 8.300 nan 0.000 0.500 262 Y N -3.097 117.228 120.300 0.042 0.000 2.498 262 Y HA 0.102 4.657 4.550 0.009 0.000 0.259 262 Y C 0.895 176.486 175.900 -0.515 0.000 1.086 262 Y CA 0.437 58.362 58.100 -0.292 0.000 1.287 262 Y CB -0.184 38.004 38.460 -0.454 0.000 1.146 262 Y HN 0.011 nan 8.280 nan 0.000 0.523 263 Y N -1.441 118.903 120.300 0.074 0.000 2.432 263 Y HA 0.463 5.025 4.550 0.020 0.000 0.252 263 Y C 1.685 177.557 175.900 -0.046 0.000 1.097 263 Y CA -0.086 58.004 58.100 -0.018 0.000 1.250 263 Y CB 0.548 38.963 38.460 -0.076 0.000 1.245 263 Y HN 0.075 nan 8.280 nan 0.000 0.522 264 G N 1.164 110.020 108.800 0.093 0.000 2.536 264 G HA2 -0.384 3.585 3.960 0.015 0.000 0.277 264 G HA3 -0.384 3.585 3.960 0.015 0.000 0.277 264 G C 0.805 175.741 174.900 0.061 0.000 1.155 264 G CA 0.664 45.790 45.100 0.044 0.000 0.960 264 G HN 0.154 nan 8.290 nan 0.000 0.544 265 K N 1.946 122.378 120.400 0.053 0.000 2.367 265 K HA 0.515 4.844 4.320 0.015 0.000 0.194 265 K C 1.052 177.680 176.600 0.047 0.000 1.027 265 K CA 1.875 58.201 56.287 0.065 0.000 1.075 265 K CB 0.183 32.722 32.500 0.065 0.000 0.845 265 K HN 2.100 nan 8.250 nan 0.000 0.529 266 G N 0.126 108.944 108.800 0.030 0.000 2.384 266 G HA2 -0.125 3.844 3.960 0.015 0.000 0.668 266 G HA3 -0.125 3.844 3.960 0.015 0.000 0.668 266 G C -1.773 173.143 174.900 0.028 0.000 1.280 266 G CA -0.679 44.420 45.100 -0.001 0.000 0.992 266 G HN 0.102 nan 8.290 nan 0.000 0.512 267 L N 1.071 122.301 121.223 0.012 0.000 2.410 267 L HA 0.641 4.990 4.340 0.015 0.000 0.273 267 L C 1.130 178.016 176.870 0.027 0.000 1.152 267 L CA -0.276 54.578 54.840 0.022 0.000 0.855 267 L CB 0.313 42.379 42.059 0.011 0.000 1.129 267 L HN 0.916 nan 8.230 nan 0.000 0.463 268 I N 2.125 122.713 120.570 0.029 0.000 2.696 268 I HA 0.323 4.502 4.170 0.015 0.000 0.284 268 I C -0.025 176.111 176.117 0.031 0.000 1.129 268 I CA 0.108 61.429 61.300 0.034 0.000 1.410 268 I CB 0.413 38.438 38.000 0.042 0.000 1.399 268 I HN 0.711 nan 8.210 nan 0.000 0.579 269 N N 4.497 123.218 118.700 0.036 0.000 2.576 269 N HA 0.270 5.019 4.740 0.015 0.000 0.269 269 N C 0.225 175.758 175.510 0.038 0.000 1.058 269 N CA -0.643 52.428 53.050 0.035 0.000 0.860 269 N CB 1.788 40.295 38.487 0.033 0.000 1.249 269 N HN 0.589 nan 8.380 nan 0.000 0.525 270 V N 2.110 122.049 119.914 0.042 0.000 2.667 270 V HA -0.073 4.056 4.120 0.015 0.000 0.252 270 V C 2.150 178.267 176.094 0.038 0.000 1.065 270 V CA 1.226 63.552 62.300 0.043 0.000 1.083 270 V CB -0.416 31.437 31.823 0.050 0.000 0.692 270 V HN 0.667 nan 8.190 nan 0.000 0.468 271 E N 0.831 121.055 120.200 0.039 0.000 2.072 271 E HA -0.190 4.169 4.350 0.015 0.000 0.191 271 E C 2.270 178.891 176.600 0.034 0.000 0.985 271 E CA 1.360 57.782 56.400 0.038 0.000 0.801 271 E CB -0.081 29.643 29.700 0.040 0.000 0.750 271 E HN 0.580 nan 8.360 nan 0.000 0.452 272 A N 1.093 123.933 122.820 0.034 0.000 1.897 272 A HA 0.010 4.339 4.320 0.015 0.000 0.215 272 A C 2.333 179.937 177.584 0.033 0.000 1.181 272 A CA 1.499 53.555 52.037 0.032 0.000 0.620 272 A CB -0.501 18.517 19.000 0.030 0.000 0.821 272 A HN 0.356 nan 8.150 nan 0.000 0.443 273 A N -0.414 122.428 122.820 0.036 0.000 1.930 273 A HA 0.245 4.574 4.320 0.015 0.000 0.217 273 A C 2.332 179.946 177.584 0.051 0.000 1.175 273 A CA 1.961 54.022 52.037 0.040 0.000 0.627 273 A CB -0.644 18.382 19.000 0.042 0.000 0.815 273 A HN 0.999 nan 8.150 nan 0.000 0.443 274 A N -1.219 121.627 122.820 0.044 0.000 2.115 274 A HA 0.301 4.630 4.320 0.015 0.000 0.211 274 A C 1.092 178.715 177.584 0.064 0.000 1.169 274 A CA 1.087 53.151 52.037 0.044 0.000 0.787 274 A CB -0.286 18.681 19.000 -0.056 0.000 0.858 274 A HN 0.871 nan 8.150 nan 0.000 0.474 275 Q N 0.000 119.826 119.800 0.043 0.000 2.315 275 Q HA 0.000 4.349 4.340 0.015 0.000 0.214 275 Q CA 0.000 55.829 55.803 0.044 0.000 1.022 275 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481