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 2wuv_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 0.000 177.557 177.584 -0.046 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 Q N 0.877 120.656 119.800 -0.036 0.000 2.295 2 Q HA 0.505 4.860 4.340 0.026 0.000 0.259 2 Q C -0.526 175.458 176.000 -0.025 0.000 0.976 2 Q CA 0.142 55.919 55.803 -0.044 0.000 0.923 2 Q CB 0.570 29.293 28.738 -0.025 0.000 1.185 2 Q HN 0.703 nan 8.270 nan 0.000 0.410 3 T N 2.773 117.315 114.554 -0.020 0.000 2.882 3 T HA 0.338 4.703 4.350 0.026 0.000 0.287 3 T C -0.540 174.188 174.700 0.046 0.000 0.992 3 T CA -0.618 61.499 62.100 0.029 0.000 1.076 3 T CB 1.196 70.120 68.868 0.093 0.000 0.961 3 T HN 0.376 nan 8.240 nan 0.000 0.490 4 V N 5.770 125.712 119.914 0.047 0.000 2.311 4 V HA 0.281 4.417 4.120 0.026 0.000 0.275 4 V C -2.030 174.110 176.094 0.077 0.000 1.022 4 V CA -1.796 60.534 62.300 0.050 0.000 0.830 4 V CB 0.557 32.404 31.823 0.040 0.000 1.012 4 V HN 0.741 nan 8.190 nan 0.000 0.452 5 P HA 0.064 nan 4.420 nan 0.000 0.269 5 P C 0.485 177.811 177.300 0.044 0.000 1.215 5 P CA -0.184 62.976 63.100 0.100 0.000 0.780 5 P CB 0.329 32.080 31.700 0.085 0.000 0.898 6 Y N 0.286 120.642 120.300 0.092 0.000 2.403 6 Y HA -0.016 4.548 4.550 0.024 0.000 0.291 6 Y C 2.043 177.987 175.900 0.073 0.000 1.143 6 Y CA 1.346 59.484 58.100 0.063 0.000 1.257 6 Y CB -1.569 36.916 38.460 0.041 0.000 0.984 6 Y HN 0.360 nan 8.280 nan 0.000 0.550 7 G N 1.132 109.515 108.800 -0.695 0.000 2.432 7 G HA2 -0.217 3.758 3.960 0.026 0.000 0.219 7 G HA3 -0.217 3.758 3.960 0.026 0.000 0.219 7 G C 1.369 176.249 174.900 -0.032 0.000 1.135 7 G CA 1.284 46.132 45.100 -0.419 0.000 0.767 7 G HN 0.394 nan 8.290 nan 0.000 0.550 8 I N 1.864 122.448 120.570 0.023 0.000 2.163 8 I HA -0.033 4.152 4.170 0.026 0.000 0.240 8 I C 0.004 176.159 176.117 0.063 0.000 1.081 8 I CA 0.627 61.965 61.300 0.064 0.000 1.353 8 I CB -1.018 37.008 38.000 0.044 0.000 1.054 8 I HN 0.129 nan 8.210 nan 0.000 0.407 9 P HA -0.065 nan 4.420 nan 0.000 0.227 9 P C 2.059 179.404 177.300 0.075 0.000 1.161 9 P CA 0.755 63.896 63.100 0.068 0.000 0.788 9 P CB 0.138 31.881 31.700 0.071 0.000 0.822 10 L N 1.324 122.602 121.223 0.092 0.000 2.083 10 L HA -0.093 4.262 4.340 0.026 0.000 0.209 10 L C 2.160 179.066 176.870 0.060 0.000 1.083 10 L CA 1.679 56.576 54.840 0.096 0.000 0.752 10 L CB -1.264 40.889 42.059 0.157 0.000 0.899 10 L HN -0.063 nan 8.230 nan 0.000 0.433 11 I N -4.119 116.480 120.570 0.050 0.000 3.684 11 I HA 0.073 4.259 4.170 0.026 0.000 0.304 11 I C 0.628 176.780 176.117 0.059 0.000 1.278 11 I CA 0.062 61.392 61.300 0.051 0.000 1.272 11 I CB -0.400 37.636 38.000 0.060 0.000 1.029 11 I HN 0.156 nan 8.210 nan 0.000 0.458 12 K N 0.476 120.911 120.400 0.059 0.000 3.192 12 K HA -0.222 4.114 4.320 0.026 0.000 0.278 12 K C 1.162 177.799 176.600 0.062 0.000 1.164 12 K CA 0.477 56.799 56.287 0.057 0.000 0.816 12 K CB -1.876 30.655 32.500 0.052 0.000 1.256 12 K HN 0.645 nan 8.250 nan 0.000 0.497 13 A N 1.312 124.172 122.820 0.066 0.000 2.014 13 A HA -0.189 4.146 4.320 0.026 0.000 0.218 13 A C 1.929 179.550 177.584 0.062 0.000 1.163 13 A CA 1.742 53.820 52.037 0.068 0.000 0.652 13 A CB -0.170 18.872 19.000 0.070 0.000 0.808 13 A HN 0.576 nan 8.150 nan 0.000 0.449 14 D N 0.770 121.203 120.400 0.055 0.000 2.097 14 D HA -0.215 4.440 4.640 0.026 0.000 0.195 14 D C 1.551 177.880 176.300 0.049 0.000 0.989 14 D CA 1.628 55.656 54.000 0.047 0.000 0.827 14 D CB -0.660 40.165 40.800 0.042 0.000 0.966 14 D HN 0.479 nan 8.370 nan 0.000 0.456 15 K N 0.422 120.855 120.400 0.054 0.000 2.103 15 K HA -0.056 4.279 4.320 0.026 0.000 0.207 15 K C 2.387 179.036 176.600 0.082 0.000 1.048 15 K CA 0.997 57.320 56.287 0.059 0.000 0.930 15 K CB -0.137 32.397 32.500 0.056 0.000 0.716 15 K HN 0.094 nan 8.250 nan 0.000 0.444 16 V N 1.797 121.769 119.914 0.097 0.000 2.379 16 V HA -0.225 3.911 4.120 0.026 0.000 0.245 16 V C 2.268 178.456 176.094 0.157 0.000 1.044 16 V CA 1.596 63.986 62.300 0.150 0.000 1.036 16 V CB -0.471 31.433 31.823 0.136 0.000 0.664 16 V HN 0.327 nan 8.190 nan 0.000 0.453 17 Q N -0.089 119.768 119.800 0.094 0.000 2.124 17 Q HA -0.168 4.187 4.340 0.026 0.000 0.202 17 Q C 2.308 178.313 176.000 0.008 0.000 0.977 17 Q CA 1.740 57.573 55.803 0.050 0.000 0.850 17 Q CB -0.375 28.384 28.738 0.036 0.000 0.901 17 Q HN 0.674 nan 8.270 nan 0.000 0.429 18 A N 0.460 123.292 122.820 0.021 0.000 2.119 18 A HA -0.155 4.180 4.320 0.026 0.000 0.217 18 A C 1.637 179.211 177.584 -0.018 0.000 1.153 18 A CA 0.879 52.916 52.037 0.001 0.000 0.692 18 A CB -0.075 18.935 19.000 0.017 0.000 0.799 18 A HN 0.305 nan 8.150 nan 0.000 0.458 19 Q N -1.569 118.235 119.800 0.006 0.000 2.403 19 Q HA 0.277 4.632 4.340 0.026 0.000 0.203 19 Q C 1.048 176.860 176.000 -0.313 0.000 0.932 19 Q CA 0.433 56.221 55.803 -0.027 0.000 0.945 19 Q CB 0.208 29.059 28.738 0.188 0.000 1.045 19 Q HN 0.823 nan 8.270 nan 0.000 0.511 20 G N 0.248 108.867 108.800 -0.302 0.000 2.141 20 G HA2 -0.242 3.734 3.960 0.026 0.000 0.231 20 G HA3 -0.242 3.734 3.960 0.026 0.000 0.231 20 G C -0.373 174.148 174.900 -0.631 0.000 0.984 20 G CA -0.447 44.383 45.100 -0.451 0.000 0.660 20 G HN 0.246 nan 8.290 nan 0.000 0.525 21 F N 0.627 120.570 119.950 -0.012 0.000 2.391 21 F HA 0.640 5.184 4.527 0.027 0.000 0.359 21 F C 1.115 176.913 175.800 -0.004 0.000 1.122 21 F CA -0.670 57.321 58.000 -0.015 0.000 1.120 21 F CB 1.768 40.751 39.000 -0.029 0.000 1.142 21 F HN -0.052 nan 8.300 nan 0.000 0.483 22 K N 1.303 121.776 120.400 0.121 0.000 2.533 22 K HA 0.330 4.666 4.320 0.026 0.000 0.202 22 K C 0.918 177.561 176.600 0.072 0.000 1.096 22 K CA 0.099 56.429 56.287 0.072 0.000 1.056 22 K CB 1.250 33.764 32.500 0.024 0.000 0.890 22 K HN 0.873 nan 8.250 nan 0.000 0.552 23 G N 1.455 110.313 108.800 0.097 0.000 2.132 23 G HA2 -0.291 3.684 3.960 0.026 0.000 0.234 23 G HA3 -0.291 3.684 3.960 0.026 0.000 0.234 23 G C 0.220 175.162 174.900 0.071 0.000 0.989 23 G CA -0.066 45.082 45.100 0.080 0.000 0.676 23 G HN 0.421 nan 8.290 nan 0.000 0.522 24 A N -0.077 122.784 122.820 0.068 0.000 2.566 24 A HA 0.479 4.814 4.320 0.026 0.000 0.245 24 A C 1.338 178.958 177.584 0.061 0.000 1.056 24 A CA 1.601 53.671 52.037 0.054 0.000 0.757 24 A CB -0.209 18.816 19.000 0.043 0.000 0.979 24 A HN 1.794 nan 8.150 nan 0.000 0.508 25 N N -0.021 118.716 118.700 0.061 0.000 2.753 25 N HA -0.157 4.599 4.740 0.026 0.000 0.251 25 N C -0.425 175.130 175.510 0.074 0.000 1.097 25 N CA 1.247 54.337 53.050 0.067 0.000 0.786 25 N CB -1.458 37.061 38.487 0.054 0.000 1.137 25 N HN 0.520 nan 8.380 nan 0.000 0.566 26 V N 0.994 120.956 119.914 0.080 0.000 2.465 26 V HA 0.229 4.365 4.120 0.026 0.000 0.279 26 V C 0.638 176.800 176.094 0.114 0.000 1.045 26 V CA -0.448 61.901 62.300 0.081 0.000 0.938 26 V CB 1.617 33.484 31.823 0.073 0.000 0.986 26 V HN 0.048 nan 8.190 nan 0.000 0.467 27 K N 4.129 124.595 120.400 0.110 0.000 2.262 27 K HA 0.584 4.919 4.320 0.026 0.000 0.282 27 K C -1.066 175.618 176.600 0.140 0.000 1.066 27 K CA -0.452 55.937 56.287 0.171 0.000 0.901 27 K CB 1.620 34.152 32.500 0.054 0.000 1.089 27 K HN 0.423 nan 8.250 nan 0.000 0.476 28 V N 2.402 122.450 119.914 0.223 0.000 2.409 28 V HA 0.403 4.538 4.120 0.026 0.000 0.291 28 V C -0.214 176.029 176.094 0.248 0.000 1.020 28 V CA -0.961 61.445 62.300 0.177 0.000 0.848 28 V CB 1.460 33.362 31.823 0.132 0.000 0.990 28 V HN 0.878 nan 8.190 nan 0.000 0.430 29 A N 4.785 127.721 122.820 0.194 0.000 2.274 29 A HA 0.750 5.085 4.320 0.026 0.000 0.309 29 A C -0.477 177.206 177.584 0.166 0.000 1.226 29 A CA -0.441 51.733 52.037 0.228 0.000 0.853 29 A CB 1.051 20.191 19.000 0.233 0.000 1.146 29 A HN 0.678 nan 8.150 nan 0.000 0.518 30 V N 4.443 124.450 119.914 0.155 0.000 2.318 30 V HA 0.189 4.325 4.120 0.026 0.000 0.271 30 V C -0.553 175.608 176.094 0.112 0.000 1.030 30 V CA -0.253 62.114 62.300 0.112 0.000 0.844 30 V CB 0.662 32.535 31.823 0.083 0.000 1.015 30 V HN 0.709 nan 8.190 nan 0.000 0.460 31 L N 5.905 127.195 121.223 0.110 0.000 2.283 31 L HA 0.559 4.914 4.340 0.026 0.000 0.287 31 L C 0.258 177.190 176.870 0.103 0.000 1.073 31 L CA 1.021 55.924 54.840 0.105 0.000 0.822 31 L CB 0.184 42.304 42.059 0.102 0.000 1.186 31 L HN 0.708 nan 8.230 nan 0.000 0.436 32 D N -0.200 120.260 120.400 0.099 0.000 3.805 32 D HA 0.064 4.719 4.640 0.026 0.000 0.358 32 D C 0.321 176.672 176.300 0.085 0.000 1.539 32 D CA 0.349 54.420 54.000 0.118 0.000 0.948 32 D CB 1.288 42.180 40.800 0.153 0.000 1.486 32 D HN 0.313 nan 8.370 nan 0.000 0.594 33 T N -0.436 114.175 114.554 0.095 0.000 3.317 33 T HA 0.496 4.861 4.350 0.026 0.000 0.250 33 T C 1.026 175.739 174.700 0.022 0.000 1.106 33 T CA 0.936 63.063 62.100 0.045 0.000 0.986 33 T CB -0.412 68.483 68.868 0.046 0.000 1.010 33 T HN 0.868 nan 8.240 nan 0.000 0.560 34 G N 0.984 109.804 108.800 0.034 0.000 2.660 34 G HA2 -0.009 3.967 3.960 0.026 0.000 0.247 34 G HA3 -0.009 3.967 3.960 0.026 0.000 0.247 34 G C -0.973 173.929 174.900 0.003 0.000 1.328 34 G CA -0.515 44.596 45.100 0.018 0.000 0.884 34 G HN 0.671 nan 8.290 nan 0.000 0.531 35 I N -0.222 120.334 120.570 -0.023 0.000 2.644 35 I HA 0.280 4.465 4.170 0.026 0.000 0.291 35 I C 0.254 176.325 176.117 -0.076 0.000 1.180 35 I CA -0.635 60.639 61.300 -0.043 0.000 1.040 35 I CB 2.224 40.214 38.000 -0.018 0.000 1.255 35 I HN 0.637 nan 8.210 nan 0.000 0.422 36 Q N 4.593 124.344 119.800 -0.082 0.000 2.489 36 Q HA 0.172 4.527 4.340 0.026 0.000 0.231 36 Q C 0.900 176.873 176.000 -0.045 0.000 1.273 36 Q CA -0.001 55.758 55.803 -0.072 0.000 0.898 36 Q CB 0.901 29.607 28.738 -0.053 0.000 1.545 36 Q HN 0.904 nan 8.270 nan 0.000 0.538 37 A N 2.489 125.264 122.820 -0.076 0.000 2.070 37 A HA -0.150 4.185 4.320 0.026 0.000 0.220 37 A C 1.907 179.471 177.584 -0.034 0.000 1.159 37 A CA 1.559 53.561 52.037 -0.060 0.000 0.656 37 A CB -0.127 18.812 19.000 -0.100 0.000 0.800 37 A HN 0.753 nan 8.150 nan 0.000 0.453 38 S N -0.830 114.845 115.700 -0.042 0.000 2.607 38 S HA -0.045 4.441 4.470 0.026 0.000 0.224 38 S C 0.788 175.385 174.600 -0.006 0.000 0.969 38 S CA -0.129 58.051 58.200 -0.033 0.000 0.927 38 S CB -0.614 62.551 63.200 -0.057 0.000 0.772 38 S HN 0.629 nan 8.310 nan 0.000 0.533 39 H N 4.038 123.057 119.070 -0.085 0.000 2.886 39 H HA 0.143 4.715 4.556 0.026 0.000 0.329 39 H C -1.713 173.582 175.328 -0.055 0.000 1.044 39 H CA -1.154 54.839 56.048 -0.091 0.000 1.456 39 H CB 1.311 30.998 29.762 -0.124 0.000 1.464 39 H HN 0.100 nan 8.280 nan 0.000 0.573 40 P HA -0.055 nan 4.420 nan 0.000 0.233 40 P C 0.499 177.913 177.300 0.190 0.000 1.167 40 P CA 0.745 63.894 63.100 0.082 0.000 0.770 40 P CB 0.482 32.192 31.700 0.016 0.000 0.837 41 D N -0.732 119.916 120.400 0.413 0.000 2.368 41 D HA 0.205 4.861 4.640 0.026 0.000 0.218 41 D C 0.104 176.442 176.300 0.063 0.000 1.112 41 D CA 0.110 54.248 54.000 0.231 0.000 0.834 41 D CB -0.084 40.914 40.800 0.331 0.000 0.953 41 D HN 0.116 nan 8.370 nan 0.000 0.505 42 L N 0.196 121.447 121.223 0.046 0.000 2.370 42 L HA 0.463 4.818 4.340 0.026 0.000 0.266 42 L C -0.530 176.336 176.870 -0.006 0.000 1.002 42 L CA -1.070 53.754 54.840 -0.026 0.000 0.818 42 L CB 2.110 44.117 42.059 -0.087 0.000 1.325 42 L HN -0.268 nan 8.230 nan 0.000 0.418 43 N N 1.429 120.116 118.700 -0.021 0.000 2.573 43 N HA 0.402 5.158 4.740 0.026 0.000 0.262 43 N C -1.474 174.007 175.510 -0.048 0.000 1.029 43 N CA -0.362 52.673 53.050 -0.024 0.000 0.882 43 N CB 1.489 39.965 38.487 -0.019 0.000 1.204 43 N HN 0.244 nan 8.380 nan 0.000 0.519 44 V N 4.122 124.008 119.914 -0.045 0.000 2.385 44 V HA 0.110 4.245 4.120 0.026 0.000 0.269 44 V C 1.446 177.481 176.094 -0.097 0.000 1.043 44 V CA -0.497 61.765 62.300 -0.063 0.000 0.906 44 V CB 1.087 32.910 31.823 0.001 0.000 0.995 44 V HN 0.660 nan 8.190 nan 0.000 0.467 45 V N 2.292 122.055 119.914 -0.252 0.000 3.506 45 V HA 0.683 4.818 4.120 0.026 0.000 0.263 45 V C 0.735 176.682 176.094 -0.247 0.000 1.203 45 V CA 1.171 63.317 62.300 -0.256 0.000 1.133 45 V CB -0.152 31.496 31.823 -0.293 0.000 0.802 45 V HN 0.952 nan 8.190 nan 0.000 0.459 46 G N -2.009 106.603 108.800 -0.313 0.000 2.428 46 G HA2 0.686 4.662 3.960 0.026 0.000 0.304 46 G HA3 0.686 4.662 3.960 0.026 0.000 0.304 46 G C -0.443 174.348 174.900 -0.181 0.000 1.303 46 G CA 0.097 45.143 45.100 -0.089 0.000 0.825 46 G HN 1.387 nan 8.290 nan 0.000 0.484 47 G N -2.003 106.520 108.800 -0.461 0.000 2.356 47 G HA2 0.738 4.714 3.960 0.026 0.000 0.288 47 G HA3 0.738 4.714 3.960 0.026 0.000 0.288 47 G C -0.989 173.103 174.900 -1.348 0.000 1.302 47 G CA 0.889 45.453 45.100 -0.893 0.000 0.887 47 G HN 2.453 nan 8.290 nan 0.000 0.521 48 A N -1.292 120.852 122.820 -1.127 0.000 2.605 48 A HA 0.943 5.279 4.320 0.026 0.000 0.294 48 A C -0.637 176.562 177.584 -0.641 0.000 1.062 48 A CA 0.517 51.969 52.037 -0.975 0.000 0.682 48 A CB 1.370 19.421 19.000 -1.581 0.000 1.278 48 A HN 2.170 nan 8.150 nan 0.000 0.410 49 S N 0.018 115.317 115.700 -0.669 0.000 2.519 49 S HA 0.697 5.183 4.470 0.026 0.000 0.309 49 S C -0.988 173.130 174.600 -0.804 0.000 1.100 49 S CA -0.394 57.518 58.200 -0.481 0.000 1.059 49 S CB 0.147 63.230 63.200 -0.194 0.000 1.008 49 S HN 0.649 nan 8.310 nan 0.000 0.478 50 F N 3.478 123.386 119.950 -0.070 0.000 2.668 50 F HA 0.394 4.937 4.527 0.027 0.000 0.297 50 F C 0.139 175.926 175.800 -0.021 0.000 1.124 50 F CA -0.264 57.713 58.000 -0.038 0.000 1.353 50 F CB 0.766 39.749 39.000 -0.028 0.000 0.992 50 F HN 0.265 nan 8.300 nan 0.000 0.524 51 V N 0.935 120.858 119.914 0.015 0.000 2.448 51 V HA 0.659 4.795 4.120 0.026 0.000 0.295 51 V C 0.223 176.307 176.094 -0.017 0.000 1.025 51 V CA -1.468 60.842 62.300 0.016 0.000 0.859 51 V CB 1.332 33.158 31.823 0.005 0.000 0.988 51 V HN 0.188 nan 8.190 nan 0.000 0.431 52 A N 3.776 126.594 122.820 -0.003 0.000 2.524 52 A HA 0.539 4.874 4.320 0.026 0.000 0.250 52 A C 1.453 179.024 177.584 -0.021 0.000 1.078 52 A CA 0.802 52.833 52.037 -0.012 0.000 0.761 52 A CB -0.345 18.655 19.000 -0.000 0.000 1.012 52 A HN 2.182 nan 8.150 nan 0.000 0.500 53 G N 1.768 110.551 108.800 -0.029 0.000 2.195 53 G HA2 -0.181 3.795 3.960 0.026 0.000 0.246 53 G HA3 -0.181 3.795 3.960 0.026 0.000 0.246 53 G C -0.124 174.752 174.900 -0.041 0.000 0.984 53 G CA 0.448 45.529 45.100 -0.031 0.000 0.633 53 G HN 0.881 nan 8.290 nan 0.000 0.525 54 E N 0.305 120.476 120.200 -0.049 0.000 2.224 54 E HA 0.662 5.027 4.350 0.026 0.000 0.265 54 E C 0.453 177.008 176.600 -0.075 0.000 0.878 54 E CA -0.289 56.075 56.400 -0.060 0.000 0.759 54 E CB 1.967 31.635 29.700 -0.053 0.000 1.164 54 E HN 0.590 nan 8.360 nan 0.000 0.414 58 N N 2.031 120.251 118.700 -0.801 0.000 2.238 58 N HA 0.205 4.960 4.740 0.026 0.000 0.222 58 N C -0.152 175.168 175.510 -0.317 0.000 1.133 58 N CA 0.773 53.442 53.050 -0.634 0.000 0.854 58 N CB 0.327 38.275 38.487 -0.898 0.000 1.041 58 N HN 0.503 nan 8.380 nan 0.000 0.510 59 T N -2.940 111.473 114.554 -0.234 0.000 2.924 59 T HA 0.499 4.865 4.350 0.026 0.000 0.291 59 T C -1.435 173.197 174.700 -0.114 0.000 1.045 59 T CA -0.768 61.240 62.100 -0.154 0.000 1.015 59 T CB 2.442 71.227 68.868 -0.138 0.000 1.103 59 T HN -0.045 nan 8.240 nan 0.000 0.496 60 D N -0.193 120.144 120.400 -0.104 0.000 2.386 60 D HA 0.424 5.080 4.640 0.026 0.000 0.247 60 D C 0.894 177.131 176.300 -0.106 0.000 1.336 60 D CA -0.505 53.440 54.000 -0.093 0.000 0.976 60 D CB 0.967 41.708 40.800 -0.099 0.000 1.257 60 D HN 0.777 nan 8.370 nan 0.000 0.570 61 G N 3.122 111.872 108.800 -0.083 0.000 2.985 61 G HA2 -0.108 3.868 3.960 0.026 0.000 0.209 61 G HA3 -0.108 3.868 3.960 0.026 0.000 0.209 61 G C 1.128 175.982 174.900 -0.076 0.000 1.165 61 G CA 0.087 45.139 45.100 -0.080 0.000 0.776 61 G HN 0.499 nan 8.290 nan 0.000 0.541 62 N N -0.846 117.811 118.700 -0.071 0.000 2.428 62 N HA 0.264 5.019 4.740 0.026 0.000 0.181 62 N C 1.802 177.256 175.510 -0.093 0.000 1.028 62 N CA 1.522 54.547 53.050 -0.043 0.000 0.877 62 N CB 0.257 38.743 38.487 -0.001 0.000 1.064 62 N HN 0.214 nan 8.380 nan 0.000 0.434 63 G N -0.815 107.890 108.800 -0.160 0.000 2.259 63 G HA2 -0.300 3.675 3.960 0.026 0.000 0.217 63 G HA3 -0.300 3.675 3.960 0.026 0.000 0.217 63 G C 0.854 175.745 174.900 -0.015 0.000 1.001 63 G CA 0.416 45.284 45.100 -0.388 0.000 0.627 63 G HN 0.492 nan 8.290 nan 0.000 0.501 64 H N 1.193 120.269 119.070 0.009 0.000 2.290 64 H HA -0.101 4.469 4.556 0.024 0.000 0.298 64 H C 2.760 178.127 175.328 0.065 0.000 1.087 64 H CA 2.829 58.913 56.048 0.059 0.000 1.291 64 H CB -0.587 29.186 29.762 0.019 0.000 1.369 64 H HN 0.443 nan 8.280 nan 0.000 0.492 65 G N -0.893 107.969 108.800 0.104 0.000 2.422 65 G HA2 -0.202 3.773 3.960 0.026 0.000 0.218 65 G HA3 -0.202 3.773 3.960 0.026 0.000 0.218 65 G C 1.762 176.654 174.900 -0.012 0.000 1.140 65 G CA 1.084 46.213 45.100 0.047 0.000 0.775 65 G HN 0.408 nan 8.290 nan 0.000 0.545 66 T N -0.360 114.172 114.554 -0.036 0.000 2.777 66 T HA -0.092 4.273 4.350 0.026 0.000 0.266 66 T C 2.020 176.674 174.700 -0.076 0.000 1.040 66 T CA 1.130 63.177 62.100 -0.088 0.000 1.141 66 T CB -0.327 68.457 68.868 -0.140 0.000 0.868 66 T HN 0.368 nan 8.240 nan 0.000 0.444 67 H N 0.837 119.856 119.070 -0.085 0.000 2.299 67 H HA -0.015 4.556 4.556 0.025 0.000 0.302 67 H C 2.296 177.549 175.328 -0.124 0.000 1.078 67 H CA 1.412 57.424 56.048 -0.061 0.000 1.323 67 H CB -0.404 29.375 29.762 0.029 0.000 1.381 67 H HN 0.135 nan 8.280 nan 0.000 0.498 68 V N 1.492 121.413 119.914 0.012 0.000 2.324 68 V HA -0.303 3.833 4.120 0.026 0.000 0.250 68 V C 3.043 179.092 176.094 -0.074 0.000 1.060 68 V CA 1.749 64.021 62.300 -0.047 0.000 1.042 68 V CB -1.260 30.516 31.823 -0.078 0.000 0.650 68 V HN 0.571 nan 8.190 nan 0.000 0.450 69 A N 0.339 123.116 122.820 -0.071 0.000 1.972 69 A HA -0.081 4.255 4.320 0.026 0.000 0.219 69 A C 2.359 179.872 177.584 -0.119 0.000 1.169 69 A CA 1.897 53.890 52.037 -0.073 0.000 0.635 69 A CB -0.989 17.974 19.000 -0.063 0.000 0.810 69 A HN 0.558 nan 8.150 nan 0.000 0.446 70 G N -1.694 106.996 108.800 -0.183 0.000 2.464 70 G HA2 0.003 3.978 3.960 0.026 0.000 0.217 70 G HA3 0.003 3.978 3.960 0.026 0.000 0.217 70 G C 1.451 176.230 174.900 -0.202 0.000 1.138 70 G CA 1.367 46.341 45.100 -0.209 0.000 0.793 70 G HN 0.422 nan 8.290 nan 0.000 0.539 71 T N 1.054 115.468 114.554 -0.234 0.000 2.821 71 T HA -0.084 4.281 4.350 0.026 0.000 0.267 71 T C 2.590 177.147 174.700 -0.238 0.000 1.046 71 T CA 1.180 63.108 62.100 -0.287 0.000 1.139 71 T CB -0.101 68.549 68.868 -0.364 0.000 0.871 71 T HN 0.085 nan 8.240 nan 0.000 0.454 72 V N 0.918 120.740 119.914 -0.155 0.000 2.307 72 V HA 0.065 4.201 4.120 0.026 0.000 0.245 72 V C 2.133 178.189 176.094 -0.063 0.000 1.045 72 V CA 1.694 63.941 62.300 -0.089 0.000 1.024 72 V CB -0.592 31.210 31.823 -0.035 0.000 0.651 72 V HN 0.548 nan 8.190 nan 0.000 0.449 73 A N -1.259 121.520 122.820 -0.068 0.000 2.665 73 A HA 0.693 5.028 4.320 0.026 0.000 0.268 73 A C 0.796 178.349 177.584 -0.051 0.000 1.044 73 A CA 0.375 52.387 52.037 -0.042 0.000 0.993 73 A CB -0.175 18.811 19.000 -0.024 0.000 1.229 73 A HN 0.519 nan 8.150 nan 0.000 0.576 74 A N 0.859 123.635 122.820 -0.073 0.000 2.566 74 A HA 0.416 4.751 4.320 0.026 0.000 0.245 74 A C 0.446 178.016 177.584 -0.023 0.000 1.056 74 A CA 0.291 52.292 52.037 -0.059 0.000 0.757 74 A CB -0.412 18.548 19.000 -0.067 0.000 0.979 74 A HN 0.611 nan 8.150 nan 0.000 0.508 75 L N 1.823 123.044 121.223 -0.004 0.000 2.483 75 L HA 0.065 4.420 4.340 0.026 0.000 0.276 75 L C 0.569 177.443 176.870 0.007 0.000 1.213 75 L CA -0.193 54.650 54.840 0.005 0.000 0.843 75 L CB 0.271 42.341 42.059 0.017 0.000 1.107 75 L HN 0.702 nan 8.230 nan 0.000 0.487 76 D N 2.718 123.121 120.400 0.004 0.000 2.365 76 D HA 0.228 4.884 4.640 0.026 0.000 0.237 76 D C -0.498 175.805 176.300 0.004 0.000 1.190 76 D CA -0.119 53.882 54.000 0.002 0.000 0.867 76 D CB 0.224 41.024 40.800 -0.001 0.000 1.050 76 D HN 0.643 nan 8.370 nan 0.000 0.491 77 N N 0.129 118.832 118.700 0.005 0.000 3.635 77 N HA 0.206 4.961 4.740 0.026 0.000 0.347 77 N C -0.356 175.155 175.510 0.003 0.000 1.596 77 N CA -0.455 52.599 53.050 0.007 0.000 0.778 77 N CB -0.070 38.426 38.487 0.015 0.000 2.436 77 N HN -0.004 nan 8.380 nan 0.000 0.569 78 T N -3.750 110.807 114.554 0.004 0.000 3.269 78 T HA 0.426 4.791 4.350 0.026 0.000 0.269 78 T C -0.178 174.519 174.700 -0.005 0.000 0.993 78 T CA -0.137 61.962 62.100 -0.001 0.000 0.909 78 T CB -0.785 68.083 68.868 0.000 0.000 1.115 78 T HN 0.684 nan 8.240 nan 0.000 0.543 79 T N -0.791 113.759 114.554 -0.005 0.000 2.816 79 T HA 0.616 4.982 4.350 0.026 0.000 0.299 79 T C 0.784 175.443 174.700 -0.070 0.000 1.230 79 T CA 0.797 62.883 62.100 -0.022 0.000 1.007 79 T CB 1.144 70.029 68.868 0.028 0.000 1.289 79 T HN 0.827 nan 8.240 nan 0.000 0.508 80 G N 1.108 109.763 108.800 -0.242 0.000 2.596 80 G HA2 -0.191 3.784 3.960 0.026 0.000 0.304 80 G HA3 -0.191 3.784 3.960 0.026 0.000 0.304 80 G C 0.281 174.939 174.900 -0.403 0.000 1.189 80 G CA 1.182 45.889 45.100 -0.654 0.000 0.986 80 G HN 1.839 nan 8.290 nan 0.000 0.548 81 V N -2.607 117.212 119.914 -0.158 0.000 3.139 81 V HA 0.936 5.071 4.120 0.026 0.000 0.310 81 V C -0.355 175.725 176.094 -0.024 0.000 1.260 81 V CA -0.245 62.016 62.300 -0.065 0.000 1.064 81 V CB 1.657 33.446 31.823 -0.057 0.000 1.160 81 V HN 1.899 nan 8.190 nan 0.000 0.470 82 L N 1.090 122.301 121.223 -0.019 0.000 2.438 82 L HA 0.929 5.284 4.340 0.026 0.000 0.270 82 L C 0.215 177.065 176.870 -0.034 0.000 0.972 82 L CA 0.307 55.138 54.840 -0.016 0.000 0.831 82 L CB 1.172 43.229 42.059 -0.002 0.000 1.273 82 L HN 1.144 nan 8.230 nan 0.000 0.405 83 G N 2.866 111.641 108.800 -0.042 0.000 2.599 83 G HA2 0.421 4.396 3.960 0.026 0.000 0.264 83 G HA3 0.421 4.396 3.960 0.026 0.000 0.264 83 G C 0.714 175.589 174.900 -0.042 0.000 1.200 83 G CA -0.146 44.914 45.100 -0.065 0.000 0.896 83 G HN 0.582 nan 8.290 nan 0.000 0.536 84 V N 0.661 120.541 119.914 -0.057 0.000 2.407 84 V HA 0.047 4.182 4.120 0.026 0.000 0.248 84 V C 1.860 177.962 176.094 0.013 0.000 1.055 84 V CA 2.187 64.480 62.300 -0.011 0.000 1.049 84 V CB -0.524 31.290 31.823 -0.015 0.000 0.662 84 V HN 0.854 nan 8.190 nan 0.000 0.455 85 A N 0.056 122.880 122.820 0.006 0.000 2.893 85 A HA 0.601 4.936 4.320 0.026 0.000 0.333 85 A C -1.914 175.680 177.584 0.016 0.000 1.152 85 A CA -0.978 51.074 52.037 0.026 0.000 0.782 85 A CB 0.584 19.608 19.000 0.039 0.000 1.108 85 A HN 0.279 nan 8.150 nan 0.000 0.469 86 P HA 0.011 nan 4.420 nan 0.000 0.237 86 P C 0.845 178.149 177.300 0.008 0.000 1.178 86 P CA 0.943 64.044 63.100 0.002 0.000 0.766 86 P CB 0.408 32.107 31.700 -0.001 0.000 0.876 87 S N -0.616 115.095 115.700 0.018 0.000 2.557 87 S HA 0.108 4.594 4.470 0.026 0.000 0.223 87 S C 0.936 175.555 174.600 0.032 0.000 0.969 87 S CA -0.417 57.796 58.200 0.021 0.000 0.927 87 S CB -0.480 62.733 63.200 0.022 0.000 0.806 87 S HN 0.066 nan 8.310 nan 0.000 0.489 88 V N 0.719 120.655 119.914 0.038 0.000 2.963 88 V HA 0.367 4.502 4.120 0.026 0.000 0.306 88 V C 0.145 176.272 176.094 0.054 0.000 1.077 88 V CA -0.610 61.725 62.300 0.058 0.000 1.124 88 V CB 0.690 32.555 31.823 0.069 0.000 0.987 88 V HN 0.167 nan 8.190 nan 0.000 0.487 89 S N 4.803 120.558 115.700 0.091 0.000 2.422 89 S HA 0.473 4.959 4.470 0.026 0.000 0.283 89 S C -0.378 174.291 174.600 0.114 0.000 1.163 89 S CA -0.272 57.977 58.200 0.082 0.000 1.054 89 S CB 0.422 63.742 63.200 0.199 0.000 0.967 89 S HN 0.777 nan 8.310 nan 0.000 0.499 90 L N 5.165 126.361 121.223 -0.046 0.000 2.275 90 L HA 0.516 4.871 4.340 0.026 0.000 0.288 90 L C -1.466 175.301 176.870 -0.172 0.000 1.046 90 L CA -0.279 54.562 54.840 0.002 0.000 0.805 90 L CB 0.173 42.219 42.059 -0.020 0.000 1.193 90 L HN 0.519 nan 8.230 nan 0.000 0.426 91 Y N 3.700 124.056 120.300 0.093 0.000 2.364 91 Y HA 0.697 5.263 4.550 0.026 0.000 0.340 91 Y C 0.289 176.233 175.900 0.072 0.000 0.975 91 Y CA -0.859 57.303 58.100 0.103 0.000 1.089 91 Y CB 1.832 40.408 38.460 0.194 0.000 1.192 91 Y HN 0.699 nan 8.280 nan 0.000 0.454 92 A N 3.176 126.092 122.820 0.161 0.000 2.252 92 A HA 0.655 4.990 4.320 0.026 0.000 0.309 92 A C -1.050 176.554 177.584 0.034 0.000 1.285 92 A CA -0.559 51.563 52.037 0.142 0.000 0.900 92 A CB -0.027 19.106 19.000 0.223 0.000 1.157 92 A HN 0.541 nan 8.150 nan 0.000 0.536 93 V N 4.190 124.120 119.914 0.027 0.000 2.304 93 V HA 0.236 4.371 4.120 0.026 0.000 0.278 93 V C 0.323 176.447 176.094 0.050 0.000 1.018 93 V CA -0.600 61.675 62.300 -0.042 0.000 0.814 93 V CB 1.028 32.865 31.823 0.024 0.000 1.021 93 V HN 0.892 nan 8.190 nan 0.000 0.440 94 K N 3.752 124.170 120.400 0.030 0.000 2.316 94 K HA 0.359 4.695 4.320 0.026 0.000 0.289 94 K C 0.592 177.256 176.600 0.105 0.000 1.070 94 K CA -0.124 56.194 56.287 0.052 0.000 0.928 94 K CB 1.138 33.646 32.500 0.014 0.000 1.039 94 K HN 0.617 nan 8.250 nan 0.000 0.480 95 V N 2.464 122.438 119.914 0.101 0.000 3.502 95 V HA 0.302 4.437 4.120 0.026 0.000 0.288 95 V C -0.122 176.003 176.094 0.050 0.000 1.461 95 V CA -0.372 61.994 62.300 0.110 0.000 1.029 95 V CB -0.144 31.737 31.823 0.096 0.000 0.843 95 V HN 0.480 nan 8.190 nan 0.000 0.438 96 L N 2.767 124.008 121.223 0.030 0.000 2.342 96 L HA 0.617 4.973 4.340 0.026 0.000 0.271 96 L C -0.105 176.760 176.870 -0.008 0.000 1.008 96 L CA -0.721 54.116 54.840 -0.005 0.000 0.818 96 L CB 1.882 43.925 42.059 -0.026 0.000 1.296 96 L HN 0.377 nan 8.230 nan 0.000 0.427 97 N N -0.404 118.282 118.700 -0.022 0.000 2.418 97 N HA 0.087 4.843 4.740 0.026 0.000 0.283 97 N C 0.811 176.303 175.510 -0.030 0.000 1.267 97 N CA -0.237 52.799 53.050 -0.023 0.000 0.975 97 N CB 0.414 38.887 38.487 -0.023 0.000 1.167 97 N HN 0.580 nan 8.380 nan 0.000 0.581 98 S N -1.640 114.042 115.700 -0.031 0.000 2.474 98 S HA -0.074 4.412 4.470 0.026 0.000 0.235 98 S C 0.957 175.538 174.600 -0.032 0.000 0.997 98 S CA 0.564 58.745 58.200 -0.033 0.000 0.949 98 S CB -0.814 62.365 63.200 -0.036 0.000 0.766 98 S HN 0.506 nan 8.310 nan 0.000 0.517 99 S N 0.689 116.368 115.700 -0.034 0.000 2.603 99 S HA 0.429 4.914 4.470 0.026 0.000 0.220 99 S C 1.418 175.985 174.600 -0.055 0.000 0.967 99 S CA 0.337 58.515 58.200 -0.037 0.000 0.920 99 S CB -0.168 63.011 63.200 -0.035 0.000 0.773 99 S HN 1.143 nan 8.310 nan 0.000 0.529 100 G N 1.775 110.535 108.800 -0.066 0.000 2.132 100 G HA2 -0.229 3.747 3.960 0.026 0.000 0.234 100 G HA3 -0.229 3.747 3.960 0.026 0.000 0.234 100 G C 0.090 174.919 174.900 -0.118 0.000 0.989 100 G CA 0.224 45.255 45.100 -0.114 0.000 0.676 100 G HN 0.951 nan 8.290 nan 0.000 0.522 101 S N -1.367 114.283 115.700 -0.083 0.000 2.661 101 S HA 0.989 5.475 4.470 0.026 0.000 0.285 101 S C -0.003 174.555 174.600 -0.069 0.000 1.138 101 S CA 0.327 58.475 58.200 -0.086 0.000 0.855 101 S CB 2.669 65.818 63.200 -0.085 0.000 1.136 101 S HN 1.900 nan 8.310 nan 0.000 0.484 102 G N 0.327 109.076 108.800 -0.085 0.000 2.687 102 G HA2 0.648 4.623 3.960 0.026 0.000 0.291 102 G HA3 0.648 4.623 3.960 0.026 0.000 0.291 102 G C -0.802 174.032 174.900 -0.111 0.000 1.420 102 G CA -0.281 44.778 45.100 -0.068 0.000 0.796 102 G HN 1.449 nan 8.290 nan 0.000 0.485 103 S N -1.220 114.439 115.700 -0.069 0.000 2.687 103 S HA 0.443 4.928 4.470 0.026 0.000 0.283 103 S C 0.689 175.250 174.600 -0.065 0.000 1.170 103 S CA -0.568 57.586 58.200 -0.077 0.000 1.008 103 S CB 1.237 64.446 63.200 0.015 0.000 1.026 103 S HN 0.482 nan 8.310 nan 0.000 0.541 104 Y N 1.386 121.692 120.300 0.010 0.000 2.165 104 Y HA -0.150 4.414 4.550 0.024 0.000 0.286 104 Y C 3.153 179.050 175.900 -0.004 0.000 1.155 104 Y CA 1.811 59.915 58.100 0.007 0.000 1.164 104 Y CB -0.811 37.650 38.460 0.002 0.000 0.978 104 Y HN 0.862 nan 8.280 nan 0.000 0.513 105 S N -0.996 114.801 115.700 0.162 0.000 2.406 105 S HA -0.073 4.412 4.470 0.026 0.000 0.228 105 S C 2.382 176.995 174.600 0.022 0.000 1.020 105 S CA 0.794 59.039 58.200 0.074 0.000 0.965 105 S CB -1.150 62.087 63.200 0.061 0.000 0.798 105 S HN 0.439 nan 8.310 nan 0.000 0.488 106 G N 2.254 111.079 108.800 0.043 0.000 2.421 106 G HA2 -0.078 3.898 3.960 0.026 0.000 0.216 106 G HA3 -0.078 3.898 3.960 0.026 0.000 0.216 106 G C 1.389 176.269 174.900 -0.034 0.000 1.171 106 G CA 0.996 46.123 45.100 0.045 0.000 0.775 106 G HN 0.553 nan 8.290 nan 0.000 0.543 107 I N 0.315 120.886 120.570 0.002 0.000 2.142 107 I HA -0.175 4.010 4.170 0.026 0.000 0.240 107 I C 2.821 178.919 176.117 -0.032 0.000 1.078 107 I CA 0.619 61.922 61.300 0.004 0.000 1.343 107 I CB -0.467 37.557 38.000 0.041 0.000 1.046 107 I HN 0.026 nan 8.210 nan 0.000 0.405 108 V N 0.441 120.349 119.914 -0.011 0.000 2.252 108 V HA -0.337 3.799 4.120 0.026 0.000 0.249 108 V C 2.576 178.586 176.094 -0.141 0.000 1.056 108 V CA 2.383 64.660 62.300 -0.038 0.000 1.022 108 V CB -0.833 30.983 31.823 -0.010 0.000 0.641 108 V HN 0.399 nan 8.190 nan 0.000 0.445 109 S N 0.511 116.057 115.700 -0.256 0.000 2.380 109 S HA -0.228 4.258 4.470 0.026 0.000 0.229 109 S C 2.016 176.152 174.600 -0.773 0.000 1.043 109 S CA 1.659 59.516 58.200 -0.571 0.000 1.038 109 S CB -0.842 61.833 63.200 -0.876 0.000 0.872 109 S HN 0.744 nan 8.310 nan 0.000 0.456 110 G N 0.903 109.332 108.800 -0.617 0.000 2.403 110 G HA2 -0.067 3.908 3.960 0.026 0.000 0.216 110 G HA3 -0.067 3.908 3.960 0.026 0.000 0.216 110 G C 1.343 176.242 174.900 -0.001 0.000 1.154 110 G CA 0.484 45.426 45.100 -0.262 0.000 0.784 110 G HN 0.490 nan 8.290 nan 0.000 0.538 111 I N 0.467 121.021 120.570 -0.028 0.000 2.202 111 I HA -0.110 4.075 4.170 0.026 0.000 0.242 111 I C 2.731 178.868 176.117 0.033 0.000 1.091 111 I CA 1.169 62.489 61.300 0.034 0.000 1.368 111 I CB -0.211 37.804 38.000 0.025 0.000 1.058 111 I HN 0.194 nan 8.210 nan 0.000 0.410 112 E N -0.140 120.051 120.200 -0.014 0.000 2.085 112 E HA -0.298 4.067 4.350 0.026 0.000 0.194 112 E C 1.885 178.506 176.600 0.036 0.000 0.994 112 E CA 1.748 58.142 56.400 -0.010 0.000 0.801 112 E CB -0.272 29.405 29.700 -0.039 0.000 0.743 112 E HN 0.530 nan 8.360 nan 0.000 0.453 113 W N 1.250 122.488 121.300 -0.103 0.000 2.335 113 W HA -0.257 4.418 4.660 0.024 0.000 0.311 113 W C 2.361 178.869 176.519 -0.020 0.000 1.213 113 W CA 2.238 59.579 57.345 -0.007 0.000 1.274 113 W CB -0.227 29.313 29.460 0.132 0.000 1.148 113 W HN 0.044 nan 8.180 nan 0.000 0.498 114 A N -0.733 122.258 122.820 0.286 0.000 1.930 114 A HA -0.138 4.198 4.320 0.026 0.000 0.217 114 A C 1.863 179.384 177.584 -0.107 0.000 1.175 114 A CA 2.152 54.251 52.037 0.103 0.000 0.627 114 A CB -1.267 17.857 19.000 0.206 0.000 0.815 114 A HN 0.300 nan 8.150 nan 0.000 0.443 115 T N -0.360 114.157 114.554 -0.060 0.000 2.777 115 T HA -0.103 4.263 4.350 0.026 0.000 0.266 115 T C 1.973 176.582 174.700 -0.152 0.000 1.040 115 T CA 1.909 63.959 62.100 -0.083 0.000 1.141 115 T CB -0.474 68.368 68.868 -0.044 0.000 0.868 115 T HN 0.499 nan 8.240 nan 0.000 0.444 116 T N 2.290 116.727 114.554 -0.195 0.000 2.867 116 T HA -0.026 4.339 4.350 0.026 0.000 0.268 116 T C 1.543 176.039 174.700 -0.341 0.000 1.057 116 T CA 0.743 62.702 62.100 -0.234 0.000 1.136 116 T CB -0.167 68.569 68.868 -0.219 0.000 0.874 116 T HN 0.344 nan 8.240 nan 0.000 0.466 117 N N 0.543 118.922 118.700 -0.536 0.000 2.276 117 N HA 0.186 4.941 4.740 0.026 0.000 0.212 117 N C 1.109 176.353 175.510 -0.443 0.000 1.127 117 N CA 0.415 53.089 53.050 -0.626 0.000 0.834 117 N CB 0.691 38.444 38.487 -1.224 0.000 1.014 117 N HN 0.501 nan 8.380 nan 0.000 0.491 118 G N 1.163 109.784 108.800 -0.299 0.000 2.147 118 G HA2 -0.252 3.723 3.960 0.026 0.000 0.244 118 G HA3 -0.252 3.723 3.960 0.026 0.000 0.244 118 G C 0.323 175.106 174.900 -0.195 0.000 1.005 118 G CA -0.211 44.766 45.100 -0.205 0.000 0.713 118 G HN 0.128 nan 8.290 nan 0.000 0.515 119 M N 0.459 119.930 119.600 -0.215 0.000 2.252 119 M HA 0.164 4.659 4.480 0.026 0.000 0.329 119 M C 1.105 177.370 176.300 -0.058 0.000 1.101 119 M CA 0.401 55.615 55.300 -0.144 0.000 1.117 119 M CB 0.126 32.675 32.600 -0.085 0.000 1.563 119 M HN 0.117 nan 8.290 nan 0.000 0.445 120 D N 0.900 121.291 120.400 -0.016 0.000 2.338 120 D HA 0.149 4.804 4.640 0.026 0.000 0.208 120 D C -0.064 176.261 176.300 0.041 0.000 0.997 120 D CA 0.786 54.795 54.000 0.014 0.000 0.880 120 D CB 0.801 41.618 40.800 0.028 0.000 0.980 120 D HN 0.297 nan 8.370 nan 0.000 0.509 121 V N 1.507 121.453 119.914 0.054 0.000 2.733 121 V HA 0.382 4.518 4.120 0.026 0.000 0.306 121 V C -0.575 175.568 176.094 0.082 0.000 1.084 121 V CA -0.716 61.627 62.300 0.073 0.000 0.905 121 V CB 2.969 34.838 31.823 0.077 0.000 1.010 121 V HN -0.124 nan 8.190 nan 0.000 0.424 122 I N 3.512 124.134 120.570 0.086 0.000 2.436 122 I HA 0.443 4.629 4.170 0.026 0.000 0.289 122 I C -0.453 175.717 176.117 0.089 0.000 1.010 122 I CA -0.397 60.960 61.300 0.094 0.000 1.098 122 I CB 1.964 40.019 38.000 0.093 0.000 1.266 122 I HN 0.725 nan 8.210 nan 0.000 0.434 123 N N 7.015 125.770 118.700 0.092 0.000 2.408 123 N HA 0.549 5.304 4.740 0.026 0.000 0.280 123 N C -1.216 174.348 175.510 0.090 0.000 1.002 123 N CA -0.464 52.636 53.050 0.084 0.000 0.907 123 N CB 1.155 39.687 38.487 0.075 0.000 1.161 123 N HN 0.490 nan 8.380 nan 0.000 0.488 124 M N 2.485 122.138 119.600 0.087 0.000 2.006 124 M HA 0.216 4.711 4.480 0.026 0.000 0.314 124 M C -0.422 175.936 176.300 0.096 0.000 0.926 124 M CA -0.398 54.958 55.300 0.092 0.000 0.906 124 M CB 1.422 34.076 32.600 0.090 0.000 1.422 124 M HN 0.440 nan 8.290 nan 0.000 0.397 125 S N 4.403 120.178 115.700 0.125 0.000 3.697 125 S HA 0.414 4.900 4.470 0.026 0.000 0.207 125 S C -0.482 174.221 174.600 0.173 0.000 1.459 125 S CA -0.421 57.880 58.200 0.169 0.000 1.122 125 S CB -0.863 62.465 63.200 0.213 0.000 1.311 125 S HN 0.547 nan 8.310 nan 0.000 0.487 126 L N -2.359 118.917 121.223 0.088 0.000 2.600 126 L HA 1.089 5.445 4.340 0.026 0.000 0.257 126 L C -0.406 176.480 176.870 0.027 0.000 1.048 126 L CA -0.869 53.989 54.840 0.030 0.000 0.869 126 L CB 1.115 43.182 42.059 0.014 0.000 1.482 126 L HN 0.066 nan 8.230 nan 0.000 0.408 127 G N -1.672 107.131 108.800 0.004 0.000 2.616 127 G HA2 0.661 4.636 3.960 0.026 0.000 0.294 127 G HA3 0.661 4.636 3.960 0.026 0.000 0.294 127 G C -1.492 173.416 174.900 0.013 0.000 1.489 127 G CA -0.101 45.011 45.100 0.019 0.000 0.836 127 G HN 1.022 nan 8.290 nan 0.000 0.527 128 G N -1.263 107.576 108.800 0.064 0.000 2.605 128 G HA2 0.722 4.697 3.960 0.026 0.000 0.296 128 G HA3 0.722 4.697 3.960 0.026 0.000 0.296 128 G C 0.790 175.777 174.900 0.145 0.000 1.304 128 G CA 0.435 45.577 45.100 0.070 0.000 0.941 128 G HN 1.528 nan 8.290 nan 0.000 0.475 129 A N -0.258 122.635 122.820 0.122 0.000 2.066 129 A HA 0.168 4.503 4.320 0.026 0.000 0.218 129 A C 2.264 179.999 177.584 0.252 0.000 1.157 129 A CA 2.565 54.688 52.037 0.143 0.000 0.670 129 A CB -0.195 18.855 19.000 0.083 0.000 0.804 129 A HN 1.367 nan 8.150 nan 0.000 0.453 130 S N -2.290 113.546 115.700 0.227 0.000 2.665 130 S HA 0.456 4.941 4.470 0.026 0.000 0.240 130 S C 1.079 175.473 174.600 -0.343 0.000 1.081 130 S CA 1.395 59.638 58.200 0.071 0.000 0.887 130 S CB -0.384 62.839 63.200 0.039 0.000 0.805 130 S HN 2.101 nan 8.310 nan 0.000 0.486 131 G N 0.843 109.606 108.800 -0.061 0.000 2.814 131 G HA2 0.136 4.111 3.960 0.026 0.000 0.677 131 G HA3 0.136 4.111 3.960 0.026 0.000 0.677 131 G C -0.303 174.394 174.900 -0.337 0.000 1.429 131 G CA -0.067 44.885 45.100 -0.246 0.000 0.868 131 G HN 1.886 nan 8.290 nan 0.000 0.553 132 S N -2.293 113.270 115.700 -0.229 0.000 2.656 132 S HA 0.784 5.269 4.470 0.026 0.000 0.273 132 S C 1.083 175.585 174.600 -0.164 0.000 1.168 132 S CA 0.682 58.689 58.200 -0.321 0.000 0.817 132 S CB 1.380 64.242 63.200 -0.563 0.000 1.146 132 S HN 1.539 nan 8.310 nan 0.000 0.475 133 T N 1.562 116.018 114.554 -0.165 0.000 2.737 133 T HA 0.019 4.385 4.350 0.026 0.000 0.265 133 T C 2.161 176.786 174.700 -0.126 0.000 1.038 133 T CA 1.674 63.696 62.100 -0.129 0.000 1.144 133 T CB -0.981 67.824 68.868 -0.104 0.000 0.866 133 T HN 0.938 nan 8.240 nan 0.000 0.434 134 A N 1.203 123.958 122.820 -0.108 0.000 1.930 134 A HA 0.019 4.355 4.320 0.026 0.000 0.217 134 A C 2.326 179.863 177.584 -0.077 0.000 1.175 134 A CA 1.649 53.637 52.037 -0.081 0.000 0.627 134 A CB -0.725 18.241 19.000 -0.056 0.000 0.815 134 A HN 0.490 nan 8.150 nan 0.000 0.443 135 M N -0.627 118.937 119.600 -0.060 0.000 2.117 135 M HA -0.162 4.334 4.480 0.026 0.000 0.262 135 M C 2.119 178.312 176.300 -0.178 0.000 1.065 135 M CA 2.371 57.664 55.300 -0.012 0.000 1.114 135 M CB -0.108 32.584 32.600 0.155 0.000 1.361 135 M HN 0.334 nan 8.290 nan 0.000 0.408 136 K N 0.184 120.348 120.400 -0.395 0.000 2.009 136 K HA -0.218 4.118 4.320 0.026 0.000 0.210 136 K C 1.829 178.210 176.600 -0.366 0.000 1.049 136 K CA 2.158 57.993 56.287 -0.754 0.000 0.929 136 K CB -0.352 31.761 32.500 -0.644 0.000 0.714 136 K HN 0.505 nan 8.250 nan 0.000 0.440 137 Q N -0.454 119.219 119.800 -0.211 0.000 2.096 137 Q HA -0.161 4.195 4.340 0.026 0.000 0.204 137 Q C 2.155 178.102 176.000 -0.089 0.000 0.982 137 Q CA 1.777 57.507 55.803 -0.123 0.000 0.850 137 Q CB -0.303 28.381 28.738 -0.089 0.000 0.901 137 Q HN 0.503 nan 8.270 nan 0.000 0.422 138 A N 0.495 123.266 122.820 -0.081 0.000 1.883 138 A HA -0.185 4.150 4.320 0.026 0.000 0.217 138 A C 2.333 179.903 177.584 -0.023 0.000 1.186 138 A CA 1.934 53.946 52.037 -0.042 0.000 0.624 138 A CB -1.048 17.935 19.000 -0.027 0.000 0.822 138 A HN 0.350 nan 8.150 nan 0.000 0.444 139 V N -1.853 118.038 119.914 -0.039 0.000 2.427 139 V HA -0.175 3.960 4.120 0.026 0.000 0.248 139 V C 1.796 177.907 176.094 0.029 0.000 1.051 139 V CA 2.327 64.631 62.300 0.008 0.000 1.048 139 V CB -1.013 30.831 31.823 0.036 0.000 0.666 139 V HN 0.359 nan 8.190 nan 0.000 0.456 140 D N 1.119 121.508 120.400 -0.019 0.000 2.097 140 D HA -0.115 4.540 4.640 0.026 0.000 0.197 140 D C 2.162 178.497 176.300 0.059 0.000 0.984 140 D CA 1.513 55.535 54.000 0.035 0.000 0.826 140 D CB -0.444 40.343 40.800 -0.023 0.000 0.973 140 D HN 0.429 nan 8.370 nan 0.000 0.460 141 N N 0.591 119.300 118.700 0.014 0.000 2.120 141 N HA -0.096 4.659 4.740 0.026 0.000 0.188 141 N C 1.690 177.213 175.510 0.021 0.000 1.024 141 N CA 1.191 54.244 53.050 0.006 0.000 0.852 141 N CB -0.339 38.138 38.487 -0.015 0.000 1.003 141 N HN 0.123 nan 8.380 nan 0.000 0.424 142 A N 0.418 123.263 122.820 0.041 0.000 1.851 142 A HA -0.206 4.130 4.320 0.026 0.000 0.216 142 A C 2.192 179.838 177.584 0.103 0.000 1.195 142 A CA 1.340 53.411 52.037 0.057 0.000 0.622 142 A CB -1.257 17.783 19.000 0.068 0.000 0.831 142 A HN 0.456 nan 8.150 nan 0.000 0.444 143 Y N 0.315 120.613 120.300 -0.003 0.000 2.128 143 Y HA -0.142 4.427 4.550 0.032 0.000 0.284 143 Y C 2.660 178.557 175.900 -0.005 0.000 1.154 143 Y CA 1.529 59.631 58.100 0.003 0.000 1.149 143 Y CB -0.238 38.230 38.460 0.012 0.000 0.976 143 Y HN 0.336 nan 8.280 nan 0.000 0.505 144 A N 0.475 123.273 122.820 -0.036 0.000 2.019 144 A HA -0.164 4.171 4.320 0.026 0.000 0.219 144 A C 2.045 179.565 177.584 -0.108 0.000 1.164 144 A CA 1.478 53.442 52.037 -0.121 0.000 0.644 144 A CB -0.519 18.454 19.000 -0.046 0.000 0.805 144 A HN 0.538 nan 8.150 nan 0.000 0.449 145 R N -1.352 119.109 120.500 -0.064 0.000 2.313 145 R HA 0.193 4.548 4.340 0.026 0.000 0.199 145 R C 1.170 177.430 176.300 -0.067 0.000 0.958 145 R CA 0.531 56.595 56.100 -0.060 0.000 1.047 145 R CB -0.082 30.191 30.300 -0.044 0.000 0.955 145 R HN 0.674 nan 8.270 nan 0.000 0.481 146 G N 0.137 108.882 108.800 -0.091 0.000 2.179 146 G HA2 -0.223 3.752 3.960 0.026 0.000 0.220 146 G HA3 -0.223 3.752 3.960 0.026 0.000 0.220 146 G C 0.051 174.939 174.900 -0.020 0.000 0.990 146 G CA -0.254 44.799 45.100 -0.078 0.000 0.646 146 G HN 0.113 nan 8.290 nan 0.000 0.517 147 V N 1.699 121.626 119.914 0.022 0.000 2.461 147 V HA 0.482 4.617 4.120 0.026 0.000 0.275 147 V C 1.172 177.357 176.094 0.151 0.000 1.047 147 V CA -0.733 61.607 62.300 0.066 0.000 0.955 147 V CB 1.702 33.562 31.823 0.061 0.000 0.988 147 V HN 0.274 nan 8.190 nan 0.000 0.471 148 V N 6.190 126.186 119.914 0.137 0.000 2.479 148 V HA 0.129 4.265 4.120 0.026 0.000 0.281 148 V C 0.194 176.364 176.094 0.126 0.000 1.031 148 V CA -0.002 62.398 62.300 0.165 0.000 1.038 148 V CB 0.988 32.881 31.823 0.117 0.000 0.981 148 V HN 0.629 nan 8.190 nan 0.000 0.478 149 V N 6.195 126.175 119.914 0.109 0.000 2.417 149 V HA 0.556 4.691 4.120 0.026 0.000 0.291 149 V C -0.140 175.977 176.094 0.038 0.000 1.024 149 V CA -0.511 61.830 62.300 0.069 0.000 0.861 149 V CB 1.711 33.571 31.823 0.061 0.000 0.985 149 V HN 0.608 nan 8.190 nan 0.000 0.436 150 V N 3.076 123.022 119.914 0.054 0.000 2.735 150 V HA 0.978 5.114 4.120 0.026 0.000 0.310 150 V C 0.076 176.203 176.094 0.054 0.000 1.061 150 V CA -0.479 61.849 62.300 0.047 0.000 0.913 150 V CB 1.738 33.596 31.823 0.058 0.000 1.005 150 V HN 1.086 nan 8.190 nan 0.000 0.428 151 A N 2.514 125.360 122.820 0.043 0.000 2.539 151 A HA 0.947 5.282 4.320 0.026 0.000 0.296 151 A C -0.240 177.368 177.584 0.039 0.000 1.073 151 A CA -0.319 51.746 52.037 0.048 0.000 0.700 151 A CB 1.641 20.667 19.000 0.043 0.000 1.296 151 A HN 1.632 nan 8.150 nan 0.000 0.405 152 A N 0.556 123.407 122.820 0.051 0.000 2.488 152 A HA 0.519 4.854 4.320 0.026 0.000 0.249 152 A C 1.382 178.973 177.584 0.013 0.000 1.083 152 A CA 0.401 52.468 52.037 0.051 0.000 0.768 152 A CB -0.119 18.926 19.000 0.076 0.000 1.017 152 A HN 2.191 nan 8.150 nan 0.000 0.496 153 A N 2.525 125.343 122.820 -0.002 0.000 1.978 153 A HA 0.409 4.745 4.320 0.026 0.000 0.220 153 A C 1.470 179.025 177.584 -0.048 0.000 1.170 153 A CA 1.764 53.771 52.037 -0.049 0.000 0.636 153 A CB -0.744 18.219 19.000 -0.062 0.000 0.810 153 A HN 2.792 nan 8.150 nan 0.000 0.448 154 G N -2.107 106.694 108.800 0.003 0.000 2.428 154 G HA2 0.123 4.098 3.960 0.026 0.000 0.681 154 G HA3 0.123 4.098 3.960 0.026 0.000 0.681 154 G C -0.906 174.033 174.900 0.064 0.000 1.340 154 G CA -0.278 44.828 45.100 0.009 0.000 0.915 154 G HN 0.168 nan 8.290 nan 0.000 0.645 155 N N 0.282 119.025 118.700 0.073 0.000 2.538 155 N HA 0.297 5.052 4.740 0.026 0.000 0.291 155 N C 1.134 176.713 175.510 0.114 0.000 1.323 155 N CA 0.230 53.372 53.050 0.154 0.000 0.934 155 N CB 1.173 39.694 38.487 0.056 0.000 1.255 155 N HN 0.370 nan 8.380 nan 0.000 0.509 156 S N -0.654 115.084 115.700 0.063 0.000 2.548 156 S HA 0.274 4.759 4.470 0.026 0.000 0.215 156 S C 1.249 175.874 174.600 0.043 0.000 0.976 156 S CA 0.173 58.397 58.200 0.040 0.000 0.908 156 S CB 0.284 63.487 63.200 0.007 0.000 0.781 156 S HN 0.669 nan 8.310 nan 0.000 0.519 157 G N 2.730 111.558 108.800 0.046 0.000 2.697 157 G HA2 -0.287 3.688 3.960 0.026 0.000 0.240 157 G HA3 -0.287 3.688 3.960 0.026 0.000 0.240 157 G C -0.355 174.551 174.900 0.011 0.000 1.346 157 G CA -0.178 44.938 45.100 0.027 0.000 0.887 157 G HN 0.727 nan 8.290 nan 0.000 0.569 158 N N -1.911 116.817 118.700 0.048 0.000 2.489 158 N HA 0.625 5.380 4.740 0.026 0.000 0.284 158 N C -0.178 175.385 175.510 0.089 0.000 1.158 158 N CA 0.038 53.145 53.050 0.094 0.000 0.965 158 N CB 2.011 40.639 38.487 0.234 0.000 1.195 158 N HN 0.584 nan 8.380 nan 0.000 0.506 159 S N 0.327 116.090 115.700 0.104 0.000 2.300 159 S HA 0.426 4.912 4.470 0.026 0.000 0.172 159 S C 0.671 175.325 174.600 0.089 0.000 1.484 159 S CA 0.004 58.252 58.200 0.079 0.000 1.265 159 S CB -0.590 62.643 63.200 0.055 0.000 1.313 159 S HN 1.088 nan 8.310 nan 0.000 0.387 160 G N 2.445 111.305 108.800 0.099 0.000 2.815 160 G HA2 -0.342 3.634 3.960 0.026 0.000 0.326 160 G HA3 -0.342 3.634 3.960 0.026 0.000 0.326 160 G C 1.144 176.079 174.900 0.058 0.000 1.191 160 G CA 0.901 46.045 45.100 0.073 0.000 0.965 160 G HN 0.617 nan 8.290 nan 0.000 0.564 161 S N 0.899 116.613 115.700 0.023 0.000 2.517 161 S HA 0.304 4.790 4.470 0.026 0.000 0.214 161 S C 1.028 175.687 174.600 0.098 0.000 0.991 161 S CA 1.209 59.392 58.200 -0.029 0.000 0.906 161 S CB -0.044 63.127 63.200 -0.050 0.000 0.789 161 S HN 0.820 nan 8.310 nan 0.000 0.513 162 T N 3.645 118.270 114.554 0.118 0.000 2.853 162 T HA 0.045 4.410 4.350 0.026 0.000 0.298 162 T C 0.063 174.839 174.700 0.127 0.000 0.978 162 T CA -0.218 61.944 62.100 0.103 0.000 1.152 162 T CB 0.152 69.056 68.868 0.060 0.000 0.914 162 T HN 0.201 nan 8.240 nan 0.000 0.539 163 N N 2.845 121.593 118.700 0.079 0.000 2.434 163 N HA -0.039 4.717 4.740 0.026 0.000 0.268 163 N C 0.934 176.405 175.510 -0.066 0.000 1.256 163 N CA 0.204 53.237 53.050 -0.028 0.000 0.914 163 N CB 0.732 39.200 38.487 -0.030 0.000 1.088 163 N HN 0.776 nan 8.380 nan 0.000 0.478 164 T N 1.262 115.742 114.554 -0.122 0.000 3.129 164 T HA 0.252 4.617 4.350 0.026 0.000 0.267 164 T C 0.945 175.564 174.700 -0.135 0.000 1.018 164 T CA -0.512 61.530 62.100 -0.097 0.000 0.903 164 T CB -0.061 68.765 68.868 -0.071 0.000 1.067 164 T HN 0.286 nan 8.240 nan 0.000 0.549 165 I N 2.918 123.373 120.570 -0.191 0.000 2.618 165 I HA 0.363 4.548 4.170 0.026 0.000 0.284 165 I C 1.327 177.281 176.117 -0.271 0.000 1.146 165 I CA -0.121 61.045 61.300 -0.223 0.000 1.425 165 I CB 0.168 38.013 38.000 -0.259 0.000 1.383 165 I HN 0.326 nan 8.210 nan 0.000 0.562 166 G N 5.875 114.538 108.800 -0.228 0.000 2.537 166 G HA2 0.411 4.387 3.960 0.026 0.000 0.297 166 G HA3 0.411 4.387 3.960 0.026 0.000 0.297 166 G C -1.256 173.400 174.900 -0.408 0.000 1.310 166 G CA -0.353 44.611 45.100 -0.227 0.000 1.027 166 G HN 0.464 nan 8.290 nan 0.000 0.505 167 Y N -0.417 119.803 120.300 -0.135 0.000 2.420 167 Y HA 0.363 4.933 4.550 0.034 0.000 0.334 167 Y C -1.210 174.652 175.900 -0.064 0.000 1.094 167 Y CA -1.978 55.994 58.100 -0.214 0.000 1.126 167 Y CB 2.663 40.982 38.460 -0.236 0.000 1.217 167 Y HN 0.310 nan 8.280 nan 0.000 0.462 168 P HA 0.007 nan 4.420 nan 0.000 0.249 168 P C 0.831 178.109 177.300 -0.037 0.000 1.229 168 P CA 0.842 64.017 63.100 0.125 0.000 0.788 168 P CB 0.140 32.025 31.700 0.308 0.000 1.072 169 A N 1.457 124.216 122.820 -0.101 0.000 1.917 169 A HA -0.225 4.110 4.320 0.026 0.000 0.219 169 A C 2.355 179.814 177.584 -0.210 0.000 1.182 169 A CA 1.867 53.830 52.037 -0.122 0.000 0.633 169 A CB -1.244 17.684 19.000 -0.121 0.000 0.819 169 A HN 0.149 nan 8.150 nan 0.000 0.448 170 K N -1.636 118.502 120.400 -0.438 0.000 2.209 170 K HA -0.110 4.226 4.320 0.026 0.000 0.204 170 K C -0.426 176.013 176.600 -0.267 0.000 1.048 170 K CA 0.275 56.267 56.287 -0.492 0.000 0.940 170 K CB -0.224 31.690 32.500 -0.977 0.000 0.729 170 K HN 0.485 nan 8.250 nan 0.000 0.451 171 Y N 1.957 122.256 120.300 -0.001 0.000 2.702 171 Y HA -0.101 4.462 4.550 0.022 0.000 0.336 171 Y C 1.125 177.005 175.900 -0.034 0.000 1.235 171 Y CA -0.282 57.843 58.100 0.041 0.000 1.492 171 Y CB 0.252 38.756 38.460 0.073 0.000 1.308 171 Y HN 0.226 nan 8.280 nan 0.000 0.589 172 D N -1.693 118.794 120.400 0.146 0.000 2.349 172 D HA -0.060 4.595 4.640 0.026 0.000 0.224 172 D C 1.081 177.326 176.300 -0.093 0.000 1.029 172 D CA 0.529 54.541 54.000 0.020 0.000 0.879 172 D CB -0.254 40.564 40.800 0.030 0.000 0.906 172 D HN 0.325 nan 8.370 nan 0.000 0.528 173 S N -0.660 114.984 115.700 -0.094 0.000 2.562 173 S HA 0.121 4.606 4.470 0.026 0.000 0.221 173 S C 0.548 174.901 174.600 -0.413 0.000 0.975 173 S CA -0.203 57.784 58.200 -0.354 0.000 0.918 173 S CB 0.410 63.548 63.200 -0.103 0.000 0.772 173 S HN 0.147 nan 8.310 nan 0.000 0.531 174 V N 2.260 122.076 119.914 -0.163 0.000 2.604 174 V HA 0.409 4.545 4.120 0.026 0.000 0.305 174 V C -0.326 175.716 176.094 -0.087 0.000 1.043 174 V CA -0.868 61.381 62.300 -0.085 0.000 0.888 174 V CB 1.786 33.633 31.823 0.040 0.000 0.995 174 V HN 0.222 nan 8.190 nan 0.000 0.429 175 I N 4.126 124.657 120.570 -0.066 0.000 2.421 175 I HA 0.358 4.544 4.170 0.026 0.000 0.291 175 I C 0.840 176.944 176.117 -0.022 0.000 1.089 175 I CA 0.152 61.430 61.300 -0.037 0.000 1.354 175 I CB 0.873 38.868 38.000 -0.008 0.000 1.413 175 I HN 0.707 nan 8.210 nan 0.000 0.513 176 A N 7.304 130.101 122.820 -0.037 0.000 2.354 176 A HA 0.554 4.890 4.320 0.026 0.000 0.281 176 A C -0.246 177.323 177.584 -0.025 0.000 1.174 176 A CA -0.333 51.678 52.037 -0.044 0.000 0.828 176 A CB 0.416 19.365 19.000 -0.086 0.000 1.099 176 A HN 0.507 nan 8.150 nan 0.000 0.516 177 V N 3.468 123.379 119.914 -0.005 0.000 2.378 177 V HA 0.599 4.735 4.120 0.026 0.000 0.288 177 V C 0.962 177.065 176.094 0.015 0.000 1.016 177 V CA -0.045 62.265 62.300 0.017 0.000 0.840 177 V CB 1.268 33.120 31.823 0.049 0.000 0.994 177 V HN 1.104 nan 8.190 nan 0.000 0.431 178 G N 3.048 111.847 108.800 -0.002 0.000 2.535 178 G HA2 0.724 4.700 3.960 0.026 0.000 0.303 178 G HA3 0.724 4.700 3.960 0.026 0.000 0.303 178 G C -0.493 174.415 174.900 0.014 0.000 1.237 178 G CA -0.252 44.841 45.100 -0.013 0.000 0.986 178 G HN 1.056 nan 8.290 nan 0.000 0.494 179 A N -0.710 122.105 122.820 -0.008 0.000 2.331 179 A HA 0.722 5.058 4.320 0.026 0.000 0.320 179 A C 0.015 177.566 177.584 -0.055 0.000 1.138 179 A CA -0.423 51.625 52.037 0.019 0.000 0.790 179 A CB 1.307 20.391 19.000 0.140 0.000 1.206 179 A HN 1.777 nan 8.150 nan 0.000 0.470 180 V N 0.114 120.038 119.914 0.016 0.000 3.096 180 V HA 0.851 4.986 4.120 0.026 0.000 0.319 180 V C -0.297 175.846 176.094 0.082 0.000 1.103 180 V CA -0.670 61.648 62.300 0.031 0.000 1.016 180 V CB 1.616 33.487 31.823 0.081 0.000 1.090 180 V HN 0.942 nan 8.190 nan 0.000 0.449 181 D N 0.263 120.694 120.400 0.052 0.000 2.529 181 D HA 0.352 5.008 4.640 0.026 0.000 0.273 181 D C 1.263 177.541 176.300 -0.038 0.000 1.197 181 D CA 0.098 54.124 54.000 0.043 0.000 1.070 181 D CB 0.786 41.567 40.800 -0.032 0.000 1.134 181 D HN 0.705 nan 8.370 nan 0.000 0.590 182 S N -1.086 114.365 115.700 -0.415 0.000 2.474 182 S HA -0.139 4.346 4.470 0.026 0.000 0.235 182 S C 0.980 175.432 174.600 -0.247 0.000 0.997 182 S CA 0.313 58.081 58.200 -0.720 0.000 0.949 182 S CB -0.592 61.828 63.200 -1.301 0.000 0.766 182 S HN 0.448 nan 8.310 nan 0.000 0.517 183 N N 1.342 119.947 118.700 -0.159 0.000 2.383 183 N HA 0.160 4.915 4.740 0.026 0.000 0.192 183 N C -0.136 175.352 175.510 -0.037 0.000 1.141 183 N CA 0.584 53.586 53.050 -0.080 0.000 0.851 183 N CB 0.047 38.492 38.487 -0.070 0.000 0.976 183 N HN 0.379 nan 8.380 nan 0.000 0.465 184 S N -0.052 115.643 115.700 -0.009 0.000 3.586 184 S HA -0.186 4.300 4.470 0.026 0.000 0.309 184 S C -0.222 174.402 174.600 0.040 0.000 1.195 184 S CA 0.423 58.635 58.200 0.020 0.000 0.895 184 S CB -1.872 61.324 63.200 -0.007 0.000 0.983 184 S HN 0.571 nan 8.310 nan 0.000 0.563 185 N N 0.724 119.449 118.700 0.042 0.000 2.456 185 N HA 0.388 5.143 4.740 0.026 0.000 0.296 185 N C -0.025 175.528 175.510 0.072 0.000 1.102 185 N CA -0.930 52.175 53.050 0.091 0.000 0.924 185 N CB 0.678 39.180 38.487 0.024 0.000 1.186 185 N HN 0.266 nan 8.380 nan 0.000 0.492 186 R N 1.611 122.168 120.500 0.094 0.000 2.504 186 R HA 0.074 4.430 4.340 0.026 0.000 0.291 186 R C -0.485 175.682 176.300 -0.222 0.000 0.974 186 R CA -0.214 55.788 56.100 -0.164 0.000 1.077 186 R CB 0.172 30.186 30.300 -0.477 0.000 0.926 186 R HN 0.612 nan 8.270 nan 0.000 0.407 187 A N 3.691 126.303 122.820 -0.347 0.000 2.388 187 A HA 0.138 4.473 4.320 0.026 0.000 0.257 187 A C 1.046 178.249 177.584 -0.635 0.000 1.095 187 A CA -0.235 51.463 52.037 -0.566 0.000 0.791 187 A CB 0.955 19.346 19.000 -1.015 0.000 1.029 187 A HN 0.956 nan 8.150 nan 0.000 0.489 188 S N 0.664 116.095 115.700 -0.448 0.000 2.399 188 S HA -0.135 4.350 4.470 0.026 0.000 0.231 188 S C 1.305 175.795 174.600 -0.184 0.000 1.022 188 S CA 2.010 60.068 58.200 -0.237 0.000 0.983 188 S CB -0.534 62.617 63.200 -0.082 0.000 0.803 188 S HN 0.887 nan 8.310 nan 0.000 0.480 189 F N 1.541 121.483 119.950 -0.012 0.000 2.661 189 F HA 0.366 4.909 4.527 0.026 0.000 0.298 189 F C 0.975 176.760 175.800 -0.025 0.000 1.137 189 F CA -0.499 57.493 58.000 -0.012 0.000 1.454 189 F CB -0.944 38.053 39.000 -0.005 0.000 1.103 189 F HN -0.069 nan 8.300 nan 0.000 0.577 190 S N 1.195 116.717 115.700 -0.296 0.000 2.516 190 S HA 0.222 4.707 4.470 0.026 0.000 0.282 190 S C 0.513 175.061 174.600 -0.087 0.000 1.286 190 S CA -0.524 57.600 58.200 -0.127 0.000 1.066 190 S CB 0.055 63.086 63.200 -0.283 0.000 0.884 190 S HN 0.361 nan 8.310 nan 0.000 0.491 191 S N 2.586 118.253 115.700 -0.054 0.000 2.580 191 S HA 0.396 4.881 4.470 0.026 0.000 0.266 191 S C 0.069 174.530 174.600 -0.231 0.000 1.354 191 S CA -0.287 57.843 58.200 -0.116 0.000 1.008 191 S CB 0.752 63.889 63.200 -0.105 0.000 0.898 191 S HN 0.891 nan 8.310 nan 0.000 0.555 192 V N -1.667 118.035 119.914 -0.354 0.000 3.102 192 V HA 1.096 5.232 4.120 0.026 0.000 0.312 192 V C 0.039 175.645 176.094 -0.814 0.000 1.135 192 V CA -0.154 61.731 62.300 -0.691 0.000 1.022 192 V CB 1.305 32.539 31.823 -0.981 0.000 1.056 192 V HN 1.274 nan 8.190 nan 0.000 0.436 193 G N -0.243 107.901 108.800 -1.094 0.000 2.353 193 G HA2 0.579 4.554 3.960 0.026 0.000 0.308 193 G HA3 0.579 4.554 3.960 0.026 0.000 0.308 193 G C 0.332 175.029 174.900 -0.337 0.000 1.418 193 G CA -0.166 44.547 45.100 -0.645 0.000 0.966 193 G HN 1.817 nan 8.290 nan 0.000 0.638 194 A N -0.600 122.158 122.820 -0.103 0.000 1.986 194 A HA 0.037 4.372 4.320 0.026 0.000 0.220 194 A C 1.833 179.378 177.584 -0.066 0.000 1.171 194 A CA 2.609 54.629 52.037 -0.029 0.000 0.640 194 A CB -0.338 18.670 19.000 0.012 0.000 0.811 194 A HN 0.733 nan 8.150 nan 0.000 0.451 195 E N -1.058 119.075 120.200 -0.112 0.000 2.478 195 E HA 0.172 4.537 4.350 0.026 0.000 0.194 195 E C 0.178 176.714 176.600 -0.106 0.000 1.045 195 E CA -0.364 55.975 56.400 -0.101 0.000 0.868 195 E CB -0.090 29.531 29.700 -0.130 0.000 0.885 195 E HN 0.470 nan 8.360 nan 0.000 0.505 196 L N 1.388 122.530 121.223 -0.136 0.000 2.559 196 L HA -0.039 4.317 4.340 0.026 0.000 0.274 196 L C 1.041 177.875 176.870 -0.060 0.000 1.205 196 L CA 0.908 55.675 54.840 -0.121 0.000 0.907 196 L CB 0.654 42.604 42.059 -0.181 0.000 1.153 196 L HN 0.011 nan 8.230 nan 0.000 0.490 197 E N 3.478 123.655 120.200 -0.037 0.000 2.228 197 E HA 0.211 4.577 4.350 0.026 0.000 0.197 197 E C -0.388 176.223 176.600 0.018 0.000 0.909 197 E CA 0.670 57.066 56.400 -0.006 0.000 0.911 197 E CB 0.658 30.352 29.700 -0.010 0.000 0.887 197 E HN 0.547 nan 8.360 nan 0.000 0.481 198 V N -1.763 118.161 119.914 0.017 0.000 3.232 198 V HA 0.543 4.678 4.120 0.026 0.000 0.303 198 V C -0.912 175.204 176.094 0.037 0.000 1.311 198 V CA -1.233 61.090 62.300 0.038 0.000 1.061 198 V CB 1.853 33.702 31.823 0.042 0.000 1.085 198 V HN -0.057 nan 8.190 nan 0.000 0.447 199 M N 1.414 121.045 119.600 0.052 0.000 2.602 199 M HA 0.964 5.460 4.480 0.026 0.000 0.312 199 M C -0.112 176.209 176.300 0.035 0.000 1.181 199 M CA -0.290 55.041 55.300 0.050 0.000 0.910 199 M CB 1.813 34.471 32.600 0.095 0.000 1.723 199 M HN 1.351 nan 8.290 nan 0.000 0.459 200 A N 1.959 124.789 122.820 0.016 0.000 2.567 200 A HA 0.930 5.265 4.320 0.026 0.000 0.289 200 A C -2.866 174.651 177.584 -0.112 0.000 1.177 200 A CA -1.473 50.532 52.037 -0.054 0.000 0.694 200 A CB 1.092 20.081 19.000 -0.018 0.000 1.292 200 A HN 0.501 nan 8.150 nan 0.000 0.425 201 P HA 0.288 nan 4.420 nan 0.000 0.267 201 P C 0.546 177.808 177.300 -0.064 0.000 1.209 201 P CA 1.054 64.001 63.100 -0.255 0.000 0.763 201 P CB 0.854 32.148 31.700 -0.675 0.000 0.816 202 G N 2.061 110.948 108.800 0.146 0.000 3.102 202 G HA2 0.374 4.349 3.960 0.026 0.000 0.204 202 G HA3 0.374 4.349 3.960 0.026 0.000 0.204 202 G C -0.037 175.079 174.900 0.360 0.000 1.155 202 G CA 0.195 45.447 45.100 0.254 0.000 0.931 202 G HN 0.654 nan 8.290 nan 0.000 0.691 203 A N 0.221 123.254 122.820 0.356 0.000 2.288 203 A HA 0.649 4.984 4.320 0.026 0.000 0.320 203 A C 1.132 178.916 177.584 0.333 0.000 1.217 203 A CA 0.285 52.535 52.037 0.354 0.000 0.840 203 A CB 0.426 19.591 19.000 0.275 0.000 1.179 203 A HN 1.702 nan 8.150 nan 0.000 0.504 204 G N 1.338 110.299 108.800 0.268 0.000 2.212 204 G HA2 -0.098 3.877 3.960 0.026 0.000 0.255 204 G HA3 -0.098 3.877 3.960 0.026 0.000 0.255 204 G C -0.044 175.082 174.900 0.377 0.000 1.062 204 G CA 0.117 45.383 45.100 0.276 0.000 0.815 204 G HN 1.320 nan 8.290 nan 0.000 0.497 205 V N 0.639 120.742 119.914 0.314 0.000 2.406 205 V HA 0.447 4.582 4.120 0.026 0.000 0.272 205 V C 0.268 176.596 176.094 0.390 0.000 1.043 205 V CA -0.695 61.787 62.300 0.303 0.000 0.915 205 V CB 1.167 33.169 31.823 0.300 0.000 0.988 205 V HN 0.359 nan 8.190 nan 0.000 0.466 206 Y N 4.545 124.934 120.300 0.149 0.000 2.320 206 Y HA 0.631 5.196 4.550 0.025 0.000 0.334 206 Y C 0.409 176.286 175.900 -0.039 0.000 1.055 206 Y CA 0.395 58.566 58.100 0.119 0.000 1.143 206 Y CB 1.491 40.010 38.460 0.097 0.000 1.193 206 Y HN 0.707 nan 8.280 nan 0.000 0.477 207 S N 2.275 117.687 115.700 -0.480 0.000 2.727 207 S HA 0.366 4.852 4.470 0.026 0.000 0.278 207 S C -1.133 173.192 174.600 -0.458 0.000 1.186 207 S CA -0.496 57.334 58.200 -0.617 0.000 0.836 207 S CB 0.631 63.185 63.200 -1.077 0.000 1.186 207 S HN 0.799 nan 8.310 nan 0.000 0.499 208 T N 0.873 115.200 114.554 -0.379 0.000 2.940 208 T HA 0.454 4.819 4.350 0.026 0.000 0.309 208 T C -0.851 173.741 174.700 -0.180 0.000 1.056 208 T CA 0.224 62.060 62.100 -0.440 0.000 1.137 208 T CB 0.179 68.620 68.868 -0.712 0.000 0.976 208 T HN 0.561 nan 8.240 nan 0.000 0.547 209 Y N 2.267 122.404 120.300 -0.272 0.000 2.552 209 Y HA 0.462 5.027 4.550 0.025 0.000 0.337 209 Y C -2.862 173.023 175.900 -0.025 0.000 1.094 209 Y CA -2.477 55.574 58.100 -0.082 0.000 1.028 209 Y CB 2.361 40.812 38.460 -0.016 0.000 1.321 209 Y HN 0.507 nan 8.280 nan 0.000 0.456 210 P HA 0.264 nan 4.420 nan 0.000 0.278 210 P C -1.104 176.118 177.300 -0.129 0.000 1.238 210 P CA -0.183 62.784 63.100 -0.221 0.000 0.794 210 P CB 0.883 32.410 31.700 -0.289 0.000 0.955 211 T N 3.414 117.922 114.554 -0.077 0.000 2.744 211 T HA 0.172 4.537 4.350 0.026 0.000 0.291 211 T C 0.384 174.981 174.700 -0.171 0.000 0.957 211 T CA -0.206 61.828 62.100 -0.110 0.000 1.002 211 T CB -0.505 68.308 68.868 -0.092 0.000 0.919 211 T HN 0.408 nan 8.240 nan 0.000 0.468 212 N N 0.843 119.348 118.700 -0.325 0.000 2.708 212 N HA -0.153 4.603 4.740 0.026 0.000 0.251 212 N C 0.225 175.389 175.510 -0.576 0.000 1.123 212 N CA 1.479 54.097 53.050 -0.720 0.000 0.739 212 N CB -1.198 37.042 38.487 -0.411 0.000 1.113 212 N HN 0.680 nan 8.380 nan 0.000 0.561 213 T N -1.802 112.541 114.554 -0.352 0.000 2.708 213 T HA 0.729 5.094 4.350 0.026 0.000 0.256 213 T C -1.380 172.890 174.700 -0.717 0.000 0.946 213 T CA -0.313 61.593 62.100 -0.323 0.000 1.039 213 T CB 0.772 69.641 68.868 0.002 0.000 1.557 213 T HN 0.062 nan 8.240 nan 0.000 0.576 214 Y N -0.517 119.842 120.300 0.097 0.000 2.470 214 Y HA 0.711 5.276 4.550 0.025 0.000 0.341 214 Y C -0.074 175.767 175.900 -0.099 0.000 1.021 214 Y CA -0.965 57.046 58.100 -0.147 0.000 1.025 214 Y CB 2.171 40.362 38.460 -0.449 0.000 1.266 214 Y HN 0.856 nan 8.280 nan 0.000 0.448 215 A N 0.896 123.679 122.820 -0.062 0.000 2.572 215 A HA 0.809 5.145 4.320 0.026 0.000 0.295 215 A C -1.166 176.534 177.584 0.194 0.000 1.072 215 A CA -0.848 51.185 52.037 -0.007 0.000 0.691 215 A CB 1.437 20.102 19.000 -0.558 0.000 1.291 215 A HN 0.547 nan 8.150 nan 0.000 0.404 216 T N 2.083 116.761 114.554 0.206 0.000 2.767 216 T HA 0.612 4.977 4.350 0.026 0.000 0.288 216 T C -0.446 174.268 174.700 0.024 0.000 0.963 216 T CA 0.088 62.338 62.100 0.250 0.000 1.019 216 T CB 0.020 69.023 68.868 0.225 0.000 0.923 216 T HN 0.431 nan 8.240 nan 0.000 0.468 217 L N 3.531 124.731 121.223 -0.037 0.000 2.354 217 L HA 0.583 4.938 4.340 0.026 0.000 0.264 217 L C -0.349 176.477 176.870 -0.073 0.000 1.008 217 L CA -1.231 53.481 54.840 -0.212 0.000 0.819 217 L CB 2.106 43.827 42.059 -0.565 0.000 1.339 217 L HN 0.458 nan 8.230 nan 0.000 0.420 218 N N 0.862 119.497 118.700 -0.109 0.000 2.405 218 N HA 0.831 5.586 4.740 0.026 0.000 0.299 218 N C -0.310 175.011 175.510 -0.315 0.000 1.075 218 N CA -0.292 52.688 53.050 -0.117 0.000 0.884 218 N CB 2.214 40.592 38.487 -0.181 0.000 1.194 218 N HN 0.822 nan 8.380 nan 0.000 0.491 219 G N -1.178 107.492 108.800 -0.216 0.000 2.347 219 G HA2 0.047 4.022 3.960 0.026 0.000 0.303 219 G HA3 0.047 4.022 3.960 0.026 0.000 0.303 219 G C 0.423 175.431 174.900 0.180 0.000 1.481 219 G CA -0.142 44.816 45.100 -0.236 0.000 0.914 219 G HN 0.420 nan 8.290 nan 0.000 0.638 220 T N -1.832 112.861 114.554 0.232 0.000 3.035 220 T HA 0.014 4.380 4.350 0.026 0.000 0.268 220 T C 2.271 177.056 174.700 0.142 0.000 1.109 220 T CA 2.116 64.339 62.100 0.204 0.000 1.119 220 T CB -0.066 68.898 68.868 0.161 0.000 0.900 220 T HN 0.465 nan 8.240 nan 0.000 0.503 221 S N 1.367 117.142 115.700 0.126 0.000 2.399 221 S HA 0.008 4.494 4.470 0.026 0.000 0.231 221 S C 1.749 176.399 174.600 0.084 0.000 1.022 221 S CA 1.279 59.554 58.200 0.126 0.000 0.983 221 S CB -0.388 62.945 63.200 0.222 0.000 0.803 221 S HN 0.374 nan 8.310 nan 0.000 0.480 222 M N 0.742 120.406 119.600 0.108 0.000 2.388 222 M HA 0.257 4.752 4.480 0.026 0.000 0.265 222 M C 2.098 178.568 176.300 0.283 0.000 1.088 222 M CA 0.628 56.030 55.300 0.169 0.000 1.134 222 M CB -0.652 32.064 32.600 0.192 0.000 1.384 222 M HN 0.298 nan 8.290 nan 0.000 0.447 223 A N -1.271 121.690 122.820 0.236 0.000 1.898 223 A HA -0.086 4.250 4.320 0.026 0.000 0.214 223 A C 2.324 180.048 177.584 0.234 0.000 1.183 223 A CA 1.752 53.932 52.037 0.238 0.000 0.622 223 A CB -1.067 18.018 19.000 0.141 0.000 0.824 223 A HN 0.410 nan 8.150 nan 0.000 0.444 224 S N 0.237 116.031 115.700 0.156 0.000 2.365 224 S HA -0.116 4.370 4.470 0.026 0.000 0.225 224 S C -0.171 174.492 174.600 0.105 0.000 1.039 224 S CA 1.851 60.120 58.200 0.115 0.000 1.033 224 S CB -0.857 62.398 63.200 0.092 0.000 0.887 224 S HN 0.467 nan 8.310 nan 0.000 0.447 225 P HA -0.063 nan 4.420 nan 0.000 0.222 225 P C 0.577 177.861 177.300 -0.027 0.000 1.147 225 P CA 1.329 64.431 63.100 0.003 0.000 0.790 225 P CB -0.329 31.334 31.700 -0.062 0.000 0.780 226 H N -0.604 118.480 119.070 0.022 0.000 2.352 226 H HA -0.078 4.493 4.556 0.025 0.000 0.299 226 H C 1.933 177.278 175.328 0.028 0.000 1.097 226 H CA 1.435 57.492 56.048 0.016 0.000 1.311 226 H CB -0.707 29.062 29.762 0.012 0.000 1.377 226 H HN -0.088 nan 8.280 nan 0.000 0.504 227 V N 0.230 120.240 119.914 0.159 0.000 2.488 227 V HA -0.140 3.995 4.120 0.026 0.000 0.246 227 V C 2.505 178.647 176.094 0.080 0.000 1.046 227 V CA 1.223 63.587 62.300 0.106 0.000 1.053 227 V CB -0.796 31.081 31.823 0.090 0.000 0.679 227 V HN 0.550 nan 8.190 nan 0.000 0.458 228 A N 0.990 123.853 122.820 0.071 0.000 1.883 228 A HA -0.127 4.209 4.320 0.026 0.000 0.217 228 A C 2.421 180.038 177.584 0.054 0.000 1.186 228 A CA 2.119 54.192 52.037 0.061 0.000 0.624 228 A CB -1.289 17.745 19.000 0.056 0.000 0.822 228 A HN 0.510 nan 8.150 nan 0.000 0.444 229 G N -0.773 108.050 108.800 0.038 0.000 2.422 229 G HA2 0.038 4.013 3.960 0.026 0.000 0.218 229 G HA3 0.038 4.013 3.960 0.026 0.000 0.218 229 G C 1.720 176.651 174.900 0.052 0.000 1.146 229 G CA 1.413 46.533 45.100 0.032 0.000 0.769 229 G HN 0.812 nan 8.290 nan 0.000 0.547 230 A N 1.254 124.113 122.820 0.064 0.000 1.902 230 A HA 0.274 4.609 4.320 0.026 0.000 0.217 230 A C 2.828 180.451 177.584 0.065 0.000 1.181 230 A CA 2.158 54.237 52.037 0.069 0.000 0.623 230 A CB -0.812 18.235 19.000 0.079 0.000 0.818 230 A HN 0.781 nan 8.150 nan 0.000 0.443 231 A N 0.036 122.896 122.820 0.066 0.000 1.917 231 A HA 0.055 4.391 4.320 0.026 0.000 0.219 231 A C 2.509 180.131 177.584 0.063 0.000 1.182 231 A CA 2.382 54.458 52.037 0.066 0.000 0.633 231 A CB -1.076 17.966 19.000 0.070 0.000 0.819 231 A HN 1.133 nan 8.150 nan 0.000 0.448 232 A N -0.473 122.384 122.820 0.063 0.000 1.933 232 A HA -0.013 4.322 4.320 0.026 0.000 0.218 232 A C 2.173 179.795 177.584 0.063 0.000 1.175 232 A CA 1.464 53.539 52.037 0.063 0.000 0.628 232 A CB -0.554 18.484 19.000 0.064 0.000 0.814 232 A HN 0.492 nan 8.150 nan 0.000 0.444 233 L N -0.701 120.560 121.223 0.063 0.000 2.017 233 L HA -0.177 4.178 4.340 0.026 0.000 0.208 233 L C 2.480 179.369 176.870 0.033 0.000 1.073 233 L CA 1.349 56.230 54.840 0.068 0.000 0.745 233 L CB -0.596 41.508 42.059 0.076 0.000 0.894 233 L HN 0.356 nan 8.230 nan 0.000 0.432 234 I N -0.136 120.455 120.570 0.035 0.000 2.208 234 I HA -0.339 3.847 4.170 0.026 0.000 0.245 234 I C 2.430 178.565 176.117 0.030 0.000 1.097 234 I CA 1.489 62.811 61.300 0.036 0.000 1.363 234 I CB -0.279 37.763 38.000 0.070 0.000 1.051 234 I HN 0.220 nan 8.210 nan 0.000 0.413 235 L N 0.230 121.478 121.223 0.042 0.000 2.141 235 L HA -0.174 4.181 4.340 0.026 0.000 0.209 235 L C 2.773 179.655 176.870 0.021 0.000 1.094 235 L CA 1.514 56.379 54.840 0.042 0.000 0.763 235 L CB -0.605 41.484 42.059 0.049 0.000 0.908 235 L HN 0.382 nan 8.230 nan 0.000 0.437 236 S N -0.195 115.522 115.700 0.028 0.000 2.406 236 S HA -0.230 4.255 4.470 0.026 0.000 0.228 236 S C 1.995 176.591 174.600 -0.007 0.000 1.020 236 S CA 1.176 59.416 58.200 0.066 0.000 0.965 236 S CB -0.161 63.120 63.200 0.135 0.000 0.798 236 S HN 0.364 nan 8.310 nan 0.000 0.488 237 K N 0.799 121.050 120.400 -0.249 0.000 2.167 237 K HA -0.001 4.335 4.320 0.026 0.000 0.203 237 K C 0.086 176.262 176.600 -0.708 0.000 1.052 237 K CA 0.832 56.661 56.287 -0.763 0.000 0.956 237 K CB 0.057 31.828 32.500 -1.216 0.000 0.735 237 K HN 0.496 nan 8.250 nan 0.000 0.451 238 H N -0.068 118.917 119.070 -0.141 0.000 2.791 238 H HA 0.192 4.764 4.556 0.026 0.000 0.272 238 H C -2.313 172.992 175.328 -0.038 0.000 1.188 238 H CA -2.074 53.925 56.048 -0.082 0.000 1.436 238 H CB 1.766 31.483 29.762 -0.076 0.000 1.467 238 H HN 0.116 nan 8.280 nan 0.000 0.500 239 P HA -0.020 nan 4.420 nan 0.000 0.225 239 P C 0.652 177.978 177.300 0.044 0.000 1.156 239 P CA 0.908 64.034 63.100 0.045 0.000 0.787 239 P CB 0.407 32.128 31.700 0.035 0.000 0.802 240 N N -1.063 117.667 118.700 0.050 0.000 2.398 240 N HA 0.069 4.825 4.740 0.026 0.000 0.188 240 N C 0.109 175.629 175.510 0.015 0.000 1.122 240 N CA -0.155 52.911 53.050 0.027 0.000 0.866 240 N CB -0.236 38.264 38.487 0.021 0.000 0.970 240 N HN 0.127 nan 8.380 nan 0.000 0.462 241 L N 1.276 122.515 121.223 0.027 0.000 2.456 241 L HA 0.100 4.455 4.340 0.026 0.000 0.272 241 L C 1.029 177.897 176.870 -0.003 0.000 1.189 241 L CA -0.463 54.379 54.840 0.002 0.000 0.846 241 L CB 0.522 42.586 42.059 0.008 0.000 1.111 241 L HN 0.190 nan 8.230 nan 0.000 0.475 242 S N 1.994 117.682 115.700 -0.022 0.000 2.624 242 S HA 0.295 4.781 4.470 0.026 0.000 0.263 242 S C 1.183 175.770 174.600 -0.023 0.000 1.287 242 S CA -0.169 58.008 58.200 -0.038 0.000 0.990 242 S CB 1.509 64.670 63.200 -0.065 0.000 0.950 242 S HN 0.700 nan 8.310 nan 0.000 0.561 243 A N 1.893 124.688 122.820 -0.042 0.000 1.917 243 A HA -0.079 4.256 4.320 0.026 0.000 0.219 243 A C 2.404 180.037 177.584 0.082 0.000 1.182 243 A CA 2.278 54.326 52.037 0.019 0.000 0.633 243 A CB -1.739 17.256 19.000 -0.009 0.000 0.819 243 A HN 0.884 nan 8.150 nan 0.000 0.448 244 S N -0.460 115.227 115.700 -0.021 0.000 2.370 244 S HA -0.229 4.257 4.470 0.026 0.000 0.226 244 S C 2.099 176.742 174.600 0.071 0.000 1.033 244 S CA 1.667 59.914 58.200 0.078 0.000 1.011 244 S CB -0.345 62.856 63.200 0.001 0.000 0.852 244 S HN 0.734 nan 8.310 nan 0.000 0.457 245 Q N 0.260 120.073 119.800 0.023 0.000 2.119 245 Q HA -0.052 4.303 4.340 0.026 0.000 0.201 245 Q C 2.305 178.319 176.000 0.023 0.000 0.972 245 Q CA 1.228 57.037 55.803 0.009 0.000 0.847 245 Q CB -0.309 28.416 28.738 -0.021 0.000 0.903 245 Q HN 0.369 nan 8.270 nan 0.000 0.433 246 V N 0.932 120.872 119.914 0.042 0.000 2.261 246 V HA -0.288 3.847 4.120 0.026 0.000 0.246 246 V C 2.337 178.471 176.094 0.066 0.000 1.047 246 V CA 2.041 64.374 62.300 0.054 0.000 1.015 246 V CB -0.622 31.241 31.823 0.068 0.000 0.642 246 V HN 0.330 nan 8.190 nan 0.000 0.446 247 R N 0.391 120.947 120.500 0.094 0.000 2.083 247 R HA -0.244 4.112 4.340 0.026 0.000 0.237 247 R C 2.220 178.562 176.300 0.069 0.000 1.137 247 R CA 2.318 58.474 56.100 0.093 0.000 0.951 247 R CB -0.404 29.982 30.300 0.144 0.000 0.851 247 R HN 0.581 nan 8.270 nan 0.000 0.434 248 N N 0.319 119.059 118.700 0.066 0.000 2.188 248 N HA -0.125 4.630 4.740 0.026 0.000 0.184 248 N C 1.675 177.206 175.510 0.034 0.000 1.018 248 N CA 1.315 54.393 53.050 0.047 0.000 0.858 248 N CB 0.047 38.557 38.487 0.039 0.000 0.989 248 N HN 0.192 nan 8.380 nan 0.000 0.426 249 R N -0.160 120.356 120.500 0.028 0.000 2.073 249 R HA -0.045 4.311 4.340 0.026 0.000 0.234 249 R C 2.156 178.477 176.300 0.035 0.000 1.134 249 R CA 1.215 57.328 56.100 0.022 0.000 0.952 249 R CB -0.422 29.887 30.300 0.014 0.000 0.850 249 R HN 0.276 nan 8.270 nan 0.000 0.433 250 L N -0.218 121.031 121.223 0.044 0.000 1.994 250 L HA -0.228 4.128 4.340 0.026 0.000 0.208 250 L C 2.541 179.440 176.870 0.048 0.000 1.071 250 L CA 1.249 56.118 54.840 0.048 0.000 0.745 250 L CB -0.501 41.590 42.059 0.053 0.000 0.892 250 L HN 0.187 nan 8.230 nan 0.000 0.431 251 S N -0.281 115.447 115.700 0.047 0.000 2.354 251 S HA -0.219 4.266 4.470 0.026 0.000 0.219 251 S C 2.115 176.745 174.600 0.050 0.000 1.035 251 S CA 1.949 60.178 58.200 0.048 0.000 1.037 251 S CB -0.258 62.969 63.200 0.045 0.000 0.956 251 S HN 0.622 nan 8.310 nan 0.000 0.428 252 S N 0.498 116.224 115.700 0.042 0.000 2.522 252 S HA -0.038 4.447 4.470 0.026 0.000 0.227 252 S C 1.496 176.118 174.600 0.037 0.000 0.986 252 S CA 1.307 59.530 58.200 0.038 0.000 0.929 252 S CB -0.487 62.729 63.200 0.027 0.000 0.769 252 S HN 0.651 nan 8.310 nan 0.000 0.529 253 T N -1.052 113.526 114.554 0.039 0.000 3.105 253 T HA 0.638 5.004 4.350 0.026 0.000 0.253 253 T C 0.633 175.362 174.700 0.048 0.000 1.047 253 T CA 0.085 62.208 62.100 0.038 0.000 0.944 253 T CB -0.044 68.844 68.868 0.033 0.000 1.016 253 T HN 0.527 nan 8.240 nan 0.000 0.544 254 A N 1.693 124.546 122.820 0.056 0.000 2.466 254 A HA 0.460 4.795 4.320 0.026 0.000 0.238 254 A C 0.601 178.226 177.584 0.068 0.000 1.074 254 A CA -0.143 51.930 52.037 0.060 0.000 0.774 254 A CB -0.199 18.840 19.000 0.066 0.000 1.015 254 A HN 0.379 nan 8.150 nan 0.000 0.498 255 T N 2.185 116.772 114.554 0.054 0.000 2.737 255 T HA 0.251 4.616 4.350 0.026 0.000 0.296 255 T C -0.177 174.556 174.700 0.056 0.000 0.922 255 T CA 0.467 62.599 62.100 0.054 0.000 1.079 255 T CB -0.347 68.536 68.868 0.025 0.000 0.892 255 T HN 0.416 nan 8.240 nan 0.000 0.514 256 Y N 4.086 124.365 120.300 -0.034 0.000 2.620 256 Y HA 0.138 4.695 4.550 0.012 0.000 0.330 256 Y C 0.670 176.492 175.900 -0.130 0.000 1.186 256 Y CA 0.120 58.188 58.100 -0.054 0.000 1.467 256 Y CB 0.277 38.716 38.460 -0.035 0.000 1.262 256 Y HN 0.632 nan 8.280 nan 0.000 0.550 257 L N 5.115 125.872 121.223 -0.776 0.000 2.840 257 L HA 0.468 4.823 4.340 0.026 0.000 0.249 257 L C 0.900 177.141 176.870 -1.048 0.000 1.119 257 L CA 0.461 54.806 54.840 -0.826 0.000 0.930 257 L CB 0.434 41.878 42.059 -1.024 0.000 1.295 257 L HN 0.904 nan 8.230 nan 0.000 0.534 258 G N -0.669 107.401 108.800 -1.216 0.000 2.351 258 G HA2 -0.010 3.965 3.960 0.026 0.000 0.279 258 G HA3 -0.010 3.965 3.960 0.026 0.000 0.279 258 G C -1.218 173.508 174.900 -0.289 0.000 1.297 258 G CA -0.248 44.511 45.100 -0.569 0.000 0.886 258 G HN -0.219 nan 8.290 nan 0.000 0.493 259 S N -0.118 115.698 115.700 0.193 0.000 2.626 259 S HA 0.280 4.765 4.470 0.026 0.000 0.303 259 S C 1.992 176.782 174.600 0.318 0.000 1.256 259 S CA 0.990 59.384 58.200 0.323 0.000 1.069 259 S CB 0.431 63.903 63.200 0.453 0.000 0.807 259 S HN 1.975 nan 8.310 nan 0.000 0.500 260 S N 5.088 120.937 115.700 0.248 0.000 2.474 260 S HA -0.121 4.364 4.470 0.026 0.000 0.235 260 S C 1.449 176.119 174.600 0.118 0.000 0.997 260 S CA 0.774 59.082 58.200 0.181 0.000 0.949 260 S CB -0.596 62.703 63.200 0.166 0.000 0.766 260 S HN 0.820 nan 8.310 nan 0.000 0.517 261 F N 1.547 121.470 119.950 -0.045 0.000 2.171 261 F HA -0.004 4.525 4.527 0.003 0.000 0.300 261 F C 1.649 177.209 175.800 -0.400 0.000 1.090 261 F CA 1.174 59.019 58.000 -0.259 0.000 1.293 261 F CB -0.196 38.568 39.000 -0.393 0.000 1.013 261 F HN 0.197 nan 8.300 nan 0.000 0.486 262 Y N -3.209 117.092 120.300 0.002 0.000 2.503 262 Y HA 0.056 4.630 4.550 0.040 0.000 0.277 262 Y C 0.814 176.447 175.900 -0.444 0.000 1.102 262 Y CA 0.520 58.451 58.100 -0.281 0.000 1.261 262 Y CB 0.006 38.281 38.460 -0.310 0.000 1.096 262 Y HN -0.010 nan 8.280 nan 0.000 0.546 263 Y N -0.884 119.437 120.300 0.036 0.000 2.610 263 Y HA 0.402 4.962 4.550 0.017 0.000 0.254 263 Y C 1.455 177.326 175.900 -0.049 0.000 1.110 263 Y CA -0.250 57.830 58.100 -0.034 0.000 1.238 263 Y CB 0.596 38.999 38.460 -0.096 0.000 1.322 263 Y HN 0.099 nan 8.280 nan 0.000 0.547 264 G N 1.316 110.164 108.800 0.080 0.000 2.582 264 G HA2 -0.353 3.623 3.960 0.026 0.000 0.288 264 G HA3 -0.353 3.623 3.960 0.026 0.000 0.288 264 G C 1.038 175.998 174.900 0.099 0.000 1.247 264 G CA 0.467 45.602 45.100 0.058 0.000 0.972 264 G HN 0.229 nan 8.290 nan 0.000 0.557 265 K N 2.190 122.646 120.400 0.093 0.000 2.525 265 K HA 0.338 4.673 4.320 0.026 0.000 0.192 265 K C 1.363 178.028 176.600 0.108 0.000 1.029 265 K CA 1.299 57.663 56.287 0.128 0.000 1.029 265 K CB -0.105 32.457 32.500 0.103 0.000 0.814 265 K HN 1.979 nan 8.250 nan 0.000 0.503 266 G N 1.303 110.143 108.800 0.067 0.000 2.396 266 G HA2 -0.176 3.800 3.960 0.026 0.000 0.254 266 G HA3 -0.176 3.800 3.960 0.026 0.000 0.254 266 G C -1.596 173.332 174.900 0.046 0.000 1.248 266 G CA -0.777 44.336 45.100 0.023 0.000 1.033 266 G HN 0.100 nan 8.290 nan 0.000 0.502 267 L N 1.585 122.822 121.223 0.024 0.000 2.360 267 L HA 0.654 5.010 4.340 0.026 0.000 0.276 267 L C 1.185 178.077 176.870 0.037 0.000 1.121 267 L CA -0.603 54.256 54.840 0.032 0.000 0.845 267 L CB 0.119 42.189 42.059 0.017 0.000 1.143 267 L HN 0.813 nan 8.230 nan 0.000 0.452 268 I N 2.197 122.791 120.570 0.040 0.000 2.813 268 I HA 0.256 4.441 4.170 0.026 0.000 0.287 268 I C 0.073 176.217 176.117 0.045 0.000 1.196 268 I CA 0.149 61.477 61.300 0.046 0.000 1.421 268 I CB 0.258 38.291 38.000 0.054 0.000 1.365 268 I HN 0.738 nan 8.210 nan 0.000 0.591 269 N N 5.056 123.784 118.700 0.047 0.000 2.576 269 N HA 0.150 4.906 4.740 0.026 0.000 0.269 269 N C -0.135 175.405 175.510 0.050 0.000 1.058 269 N CA -0.642 52.437 53.050 0.047 0.000 0.860 269 N CB 1.921 40.433 38.487 0.042 0.000 1.249 269 N HN 0.670 nan 8.380 nan 0.000 0.525 270 V N 3.271 123.218 119.914 0.055 0.000 3.041 270 V HA 0.002 4.138 4.120 0.026 0.000 0.260 270 V C 1.898 178.024 176.094 0.053 0.000 1.105 270 V CA 1.690 64.023 62.300 0.056 0.000 1.125 270 V CB -0.291 31.570 31.823 0.064 0.000 0.730 270 V HN 0.742 nan 8.190 nan 0.000 0.479 271 E N 0.279 120.511 120.200 0.053 0.000 2.028 271 E HA -0.176 4.190 4.350 0.026 0.000 0.191 271 E C 2.197 178.824 176.600 0.045 0.000 0.988 271 E CA 1.382 57.813 56.400 0.051 0.000 0.799 271 E CB -0.267 29.464 29.700 0.052 0.000 0.755 271 E HN 0.647 nan 8.360 nan 0.000 0.447 272 A N 1.221 124.066 122.820 0.042 0.000 1.933 272 A HA -0.116 4.220 4.320 0.026 0.000 0.218 272 A C 2.357 179.963 177.584 0.037 0.000 1.175 272 A CA 1.867 53.926 52.037 0.037 0.000 0.628 272 A CB -0.683 18.337 19.000 0.034 0.000 0.814 272 A HN 0.414 nan 8.150 nan 0.000 0.444 273 A N -0.464 122.381 122.820 0.041 0.000 1.930 273 A HA 0.238 4.573 4.320 0.026 0.000 0.217 273 A C 2.316 179.929 177.584 0.049 0.000 1.175 273 A CA 1.853 53.914 52.037 0.040 0.000 0.627 273 A CB -0.691 18.337 19.000 0.045 0.000 0.815 273 A HN 1.072 nan 8.150 nan 0.000 0.443 274 A N -0.888 121.965 122.820 0.054 0.000 2.218 274 A HA 0.191 4.527 4.320 0.026 0.000 0.209 274 A C 1.376 179.024 177.584 0.107 0.000 1.168 274 A CA 0.619 52.696 52.037 0.068 0.000 0.804 274 A CB -0.303 18.695 19.000 -0.004 0.000 0.834 274 A HN 0.728 nan 8.150 nan 0.000 0.482 275 Q N 0.000 119.846 119.800 0.076 0.000 2.315 275 Q HA 0.000 4.355 4.340 0.026 0.000 0.214 275 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 275 Q CB 0.000 28.766 28.738 0.046 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481