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 3vsb_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 XMASPHVAGA 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 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 Q N 1.435 121.220 119.800 -0.026 0.000 2.290 2 Q HA 0.596 4.936 4.340 -0.000 0.000 0.259 2 Q C -1.123 174.854 176.000 -0.039 0.000 0.941 2 Q CA -0.208 55.571 55.803 -0.040 0.000 0.912 2 Q CB 1.306 30.029 28.738 -0.025 0.000 1.244 2 Q HN 0.473 nan 8.270 nan 0.000 0.441 3 T N 2.432 116.954 114.554 -0.053 0.000 2.889 3 T HA 0.343 4.693 4.350 -0.000 0.000 0.291 3 T C -0.619 174.074 174.700 -0.011 0.000 0.995 3 T CA -0.457 61.620 62.100 -0.038 0.000 1.092 3 T CB 0.993 69.834 68.868 -0.046 0.000 0.954 3 T HN 0.389 nan 8.240 nan 0.000 0.506 4 V N 5.813 125.726 119.914 -0.002 0.000 2.304 4 V HA 0.287 4.407 4.120 -0.000 0.000 0.278 4 V C -2.118 173.994 176.094 0.030 0.000 1.018 4 V CA -1.921 60.389 62.300 0.016 0.000 0.814 4 V CB 0.551 32.384 31.823 0.018 0.000 1.021 4 V HN 0.747 nan 8.190 nan 0.000 0.440 5 P HA -0.031 nan 4.420 nan 0.000 0.267 5 P C 0.660 177.976 177.300 0.027 0.000 1.201 5 P CA -0.060 63.062 63.100 0.037 0.000 0.775 5 P CB 0.308 32.033 31.700 0.042 0.000 0.854 6 Y N 1.213 121.555 120.300 0.069 0.000 2.241 6 Y HA -0.163 4.387 4.550 -0.001 0.000 0.286 6 Y C 2.102 178.042 175.900 0.066 0.000 1.166 6 Y CA 1.773 59.905 58.100 0.052 0.000 1.203 6 Y CB -1.752 36.728 38.460 0.034 0.000 0.977 6 Y HN 0.374 nan 8.280 nan 0.000 0.529 7 G N 1.090 109.661 108.800 -0.382 0.000 2.442 7 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 7 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 7 G C 1.498 176.450 174.900 0.087 0.000 1.141 7 G CA 1.446 46.451 45.100 -0.158 0.000 0.763 7 G HN 0.438 nan 8.290 nan 0.000 0.554 8 I N 2.059 122.685 120.570 0.093 0.000 2.091 8 I HA -0.115 4.055 4.170 -0.000 0.000 0.239 8 I C 0.145 176.318 176.117 0.094 0.000 1.061 8 I CA 1.527 62.884 61.300 0.096 0.000 1.317 8 I CB -0.845 37.190 38.000 0.059 0.000 1.031 8 I HN 0.176 nan 8.210 nan 0.000 0.401 9 P HA -0.089 nan 4.420 nan 0.000 0.225 9 P C 2.074 179.433 177.300 0.098 0.000 1.156 9 P CA 0.887 64.039 63.100 0.087 0.000 0.787 9 P CB 0.080 31.829 31.700 0.080 0.000 0.802 10 L N 1.139 122.442 121.223 0.132 0.000 2.079 10 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 10 L C 2.081 179.008 176.870 0.095 0.000 1.081 10 L CA 1.710 56.631 54.840 0.135 0.000 0.752 10 L CB -1.028 41.165 42.059 0.223 0.000 0.896 10 L HN -0.033 nan 8.230 nan 0.000 0.433 11 I N -4.770 115.856 120.570 0.093 0.000 3.884 11 I HA 0.211 4.381 4.170 -0.000 0.000 0.330 11 I C 0.835 177.001 176.117 0.082 0.000 1.451 11 I CA -0.210 61.142 61.300 0.085 0.000 1.165 11 I CB -0.289 37.771 38.000 0.100 0.000 1.097 11 I HN 0.077 nan 8.210 nan 0.000 0.404 12 K N 0.644 121.090 120.400 0.077 0.000 3.193 12 K HA -0.264 4.056 4.320 -0.000 0.000 0.294 12 K C 1.284 177.929 176.600 0.074 0.000 1.185 12 K CA 0.796 57.125 56.287 0.070 0.000 0.866 12 K CB -1.580 30.959 32.500 0.065 0.000 1.227 12 K HN 0.713 nan 8.250 nan 0.000 0.467 13 A N 1.123 123.991 122.820 0.080 0.000 1.972 13 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 13 A C 1.751 179.376 177.584 0.068 0.000 1.169 13 A CA 1.924 54.008 52.037 0.079 0.000 0.635 13 A CB -0.361 18.689 19.000 0.083 0.000 0.810 13 A HN 0.584 nan 8.150 nan 0.000 0.446 14 D N -0.079 120.358 120.400 0.061 0.000 2.264 14 D HA -0.159 4.481 4.640 -0.000 0.000 0.208 14 D C 1.371 177.699 176.300 0.046 0.000 0.966 14 D CA 1.059 55.088 54.000 0.047 0.000 0.864 14 D CB -0.294 40.531 40.800 0.042 0.000 0.933 14 D HN 0.274 nan 8.370 nan 0.000 0.499 15 K N 0.663 121.096 120.400 0.056 0.000 2.062 15 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 15 K C 2.398 179.041 176.600 0.072 0.000 1.051 15 K CA 0.404 56.725 56.287 0.057 0.000 0.941 15 K CB -0.649 31.888 32.500 0.061 0.000 0.719 15 K HN 0.192 nan 8.250 nan 0.000 0.440 16 V N 1.841 121.812 119.914 0.097 0.000 2.358 16 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 16 V C 2.395 178.561 176.094 0.120 0.000 1.047 16 V CA 1.541 63.934 62.300 0.154 0.000 1.035 16 V CB -0.538 31.380 31.823 0.157 0.000 0.658 16 V HN 0.333 nan 8.190 nan 0.000 0.452 17 Q N -0.311 119.530 119.800 0.068 0.000 2.226 17 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 17 Q C 2.393 178.376 176.000 -0.029 0.000 0.975 17 Q CA 1.510 57.326 55.803 0.022 0.000 0.866 17 Q CB -0.341 28.410 28.738 0.022 0.000 0.915 17 Q HN 0.702 nan 8.270 nan 0.000 0.440 18 A N 1.118 123.929 122.820 -0.015 0.000 1.858 18 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 18 A C 1.899 179.426 177.584 -0.095 0.000 1.190 18 A CA 1.438 53.453 52.037 -0.037 0.000 0.617 18 A CB -0.511 18.485 19.000 -0.007 0.000 0.827 18 A HN 0.363 nan 8.150 nan 0.000 0.443 19 Q N -1.665 118.068 119.800 -0.112 0.000 2.364 19 Q HA 0.107 4.447 4.340 -0.000 0.000 0.209 19 Q C 1.142 176.789 176.000 -0.588 0.000 0.977 19 Q CA 0.696 56.347 55.803 -0.254 0.000 0.885 19 Q CB -0.180 28.490 28.738 -0.114 0.000 0.941 19 Q HN 0.999 nan 8.270 nan 0.000 0.464 20 G N -0.107 108.398 108.800 -0.493 0.000 2.143 20 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.175 20 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.175 20 G C -0.488 174.084 174.900 -0.546 0.000 1.004 20 G CA -0.638 44.169 45.100 -0.488 0.000 0.671 20 G HN 0.180 nan 8.290 nan 0.000 0.512 21 F N 1.103 121.044 119.950 -0.016 0.000 2.334 21 F HA 0.584 5.111 4.527 -0.000 0.000 0.367 21 F C 1.158 176.953 175.800 -0.009 0.000 1.115 21 F CA -0.916 57.072 58.000 -0.022 0.000 1.116 21 F CB 1.653 40.629 39.000 -0.040 0.000 1.230 21 F HN -0.032 nan 8.300 nan 0.000 0.484 22 K N 1.266 121.740 120.400 0.122 0.000 2.402 22 K HA 0.320 4.640 4.320 -0.000 0.000 0.204 22 K C 1.088 177.732 176.600 0.074 0.000 1.056 22 K CA 0.192 56.523 56.287 0.074 0.000 1.069 22 K CB 1.000 33.519 32.500 0.032 0.000 0.888 22 K HN 0.854 nan 8.250 nan 0.000 0.546 23 G N 1.706 110.564 108.800 0.096 0.000 2.137 23 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.237 23 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.237 23 G C 0.168 175.107 174.900 0.065 0.000 1.002 23 G CA 0.024 45.168 45.100 0.074 0.000 0.702 23 G HN 0.411 nan 8.290 nan 0.000 0.515 24 A N -0.192 122.667 122.820 0.065 0.000 2.520 24 A HA 0.559 4.879 4.320 -0.000 0.000 0.245 24 A C 1.310 178.928 177.584 0.056 0.000 1.072 24 A CA 1.554 53.623 52.037 0.053 0.000 0.761 24 A CB -0.120 18.908 19.000 0.046 0.000 1.004 24 A HN 1.960 nan 8.150 nan 0.000 0.499 25 N N -0.090 118.643 118.700 0.055 0.000 2.948 25 N HA -0.163 4.577 4.740 -0.000 0.000 0.239 25 N C -0.522 175.030 175.510 0.069 0.000 0.954 25 N CA 1.233 54.319 53.050 0.060 0.000 0.941 25 N CB -1.554 36.962 38.487 0.048 0.000 1.101 25 N HN 0.531 nan 8.380 nan 0.000 0.579 26 V N 0.862 120.820 119.914 0.074 0.000 2.439 26 V HA 0.392 4.512 4.120 -0.000 0.000 0.282 26 V C 0.466 176.630 176.094 0.117 0.000 1.039 26 V CA -0.401 61.944 62.300 0.076 0.000 0.913 26 V CB 1.622 33.483 31.823 0.064 0.000 0.983 26 V HN 0.065 nan 8.190 nan 0.000 0.460 27 K N 3.796 124.269 120.400 0.122 0.000 2.248 27 K HA 0.619 4.939 4.320 -0.000 0.000 0.281 27 K C -0.825 175.868 176.600 0.155 0.000 1.054 27 K CA -0.153 56.251 56.287 0.196 0.000 0.903 27 K CB 1.426 33.952 32.500 0.044 0.000 1.077 27 K HN 0.443 nan 8.250 nan 0.000 0.474 28 V N 1.920 121.992 119.914 0.262 0.000 2.577 28 V HA 0.677 4.796 4.120 -0.000 0.000 0.303 28 V C -0.680 175.573 176.094 0.265 0.000 1.042 28 V CA -1.220 61.195 62.300 0.190 0.000 0.872 28 V CB 1.873 33.776 31.823 0.133 0.000 0.998 28 V HN 0.810 nan 8.190 nan 0.000 0.423 29 A N 4.360 127.298 122.820 0.197 0.000 2.292 29 A HA 0.842 5.161 4.320 -0.000 0.000 0.319 29 A C -0.630 177.044 177.584 0.151 0.000 1.206 29 A CA -0.525 51.649 52.037 0.228 0.000 0.835 29 A CB 1.320 20.462 19.000 0.237 0.000 1.164 29 A HN 0.736 nan 8.150 nan 0.000 0.505 30 V N 3.535 123.525 119.914 0.127 0.000 2.347 30 V HA 0.251 4.371 4.120 -0.000 0.000 0.280 30 V C -0.567 175.575 176.094 0.079 0.000 1.021 30 V CA -0.282 62.067 62.300 0.081 0.000 0.847 30 V CB 0.934 32.785 31.823 0.047 0.000 0.990 30 V HN 0.699 nan 8.190 nan 0.000 0.444 31 L N 5.736 127.010 121.223 0.085 0.000 2.315 31 L HA 0.520 4.859 4.340 -0.000 0.000 0.278 31 L C 0.219 177.145 176.870 0.093 0.000 1.088 31 L CA 0.898 55.793 54.840 0.091 0.000 0.899 31 L CB -0.129 41.990 42.059 0.100 0.000 1.277 31 L HN 0.715 nan 8.230 nan 0.000 0.431 32 D N -0.607 119.844 120.400 0.085 0.000 3.158 32 D HA 0.207 4.847 4.640 -0.000 0.000 0.314 32 D C 0.581 176.936 176.300 0.091 0.000 1.308 32 D CA 0.134 54.199 54.000 0.108 0.000 1.001 32 D CB 1.931 42.780 40.800 0.083 0.000 1.389 32 D HN 0.282 nan 8.370 nan 0.000 0.595 33 T N -1.207 113.409 114.554 0.102 0.000 3.308 33 T HA 0.428 4.778 4.350 -0.000 0.000 0.255 33 T C 0.911 175.626 174.700 0.025 0.000 1.162 33 T CA 0.787 62.924 62.100 0.061 0.000 1.031 33 T CB -0.295 68.613 68.868 0.067 0.000 0.973 33 T HN 0.759 nan 8.240 nan 0.000 0.544 34 G N 0.541 109.357 108.800 0.028 0.000 2.498 34 G HA2 0.138 4.098 3.960 -0.000 0.000 0.651 34 G HA3 0.138 4.098 3.960 -0.000 0.000 0.651 34 G C -1.313 173.589 174.900 0.002 0.000 1.284 34 G CA -0.682 44.429 45.100 0.018 0.000 0.950 34 G HN 0.569 nan 8.290 nan 0.000 0.511 35 I N 0.064 120.633 120.570 -0.002 0.000 2.610 35 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 35 I C 0.380 176.469 176.117 -0.046 0.000 1.163 35 I CA -0.603 60.681 61.300 -0.027 0.000 1.044 35 I CB 2.241 40.239 38.000 -0.003 0.000 1.251 35 I HN 0.661 nan 8.210 nan 0.000 0.424 36 Q N 5.095 124.856 119.800 -0.066 0.000 2.580 36 Q HA 0.111 4.450 4.340 -0.000 0.000 0.232 36 Q C 1.139 177.129 176.000 -0.017 0.000 1.326 36 Q CA 0.146 55.918 55.803 -0.051 0.000 0.887 36 Q CB 0.679 29.396 28.738 -0.035 0.000 1.617 36 Q HN 0.911 nan 8.270 nan 0.000 0.554 37 A N 2.351 125.151 122.820 -0.035 0.000 1.958 37 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 37 A C 2.030 179.612 177.584 -0.004 0.000 1.178 37 A CA 2.134 54.161 52.037 -0.017 0.000 0.642 37 A CB -0.509 18.469 19.000 -0.038 0.000 0.816 37 A HN 0.803 nan 8.150 nan 0.000 0.453 38 S N -1.201 114.488 115.700 -0.019 0.000 2.555 38 S HA -0.071 4.399 4.470 -0.000 0.000 0.230 38 S C 0.834 175.428 174.600 -0.010 0.000 0.978 38 S CA 0.040 58.226 58.200 -0.024 0.000 0.934 38 S CB -0.671 62.498 63.200 -0.051 0.000 0.766 38 S HN 0.635 nan 8.310 nan 0.000 0.533 39 H N 4.027 123.053 119.070 -0.074 0.000 2.964 39 H HA 0.092 4.648 4.556 -0.000 0.000 0.328 39 H C -1.365 173.936 175.328 -0.045 0.000 1.030 39 H CA -0.720 55.279 56.048 -0.081 0.000 1.445 39 H CB 1.283 30.983 29.762 -0.103 0.000 1.449 39 H HN 0.169 nan 8.280 nan 0.000 0.581 40 P HA -0.118 nan 4.420 nan 0.000 0.219 40 P C 0.827 178.205 177.300 0.130 0.000 1.150 40 P CA 0.905 64.020 63.100 0.024 0.000 0.814 40 P CB 0.453 32.135 31.700 -0.030 0.000 0.787 41 D N -0.626 119.955 120.400 0.302 0.000 2.336 41 D HA 0.160 4.800 4.640 -0.000 0.000 0.229 41 D C 0.399 176.786 176.300 0.146 0.000 1.061 41 D CA 0.241 54.391 54.000 0.251 0.000 0.875 41 D CB -0.266 40.757 40.800 0.371 0.000 0.904 41 D HN 0.173 nan 8.370 nan 0.000 0.525 42 L N -0.125 121.175 121.223 0.128 0.000 2.371 42 L HA 0.432 4.772 4.340 -0.000 0.000 0.262 42 L C -0.387 176.498 176.870 0.026 0.000 1.006 42 L CA -0.935 53.925 54.840 0.033 0.000 0.818 42 L CB 2.115 44.157 42.059 -0.028 0.000 1.354 42 L HN -0.317 nan 8.230 nan 0.000 0.415 43 N N 1.353 120.051 118.700 -0.002 0.000 2.609 43 N HA 0.288 5.028 4.740 -0.000 0.000 0.268 43 N C -1.550 173.936 175.510 -0.040 0.000 1.106 43 N CA -0.233 52.809 53.050 -0.013 0.000 0.823 43 N CB 1.673 40.152 38.487 -0.014 0.000 1.263 43 N HN 0.215 nan 8.380 nan 0.000 0.533 44 V N 3.442 123.338 119.914 -0.031 0.000 2.432 44 V HA 0.157 4.276 4.120 -0.000 0.000 0.271 44 V C 1.399 177.442 176.094 -0.086 0.000 1.046 44 V CA -0.349 61.922 62.300 -0.048 0.000 0.945 44 V CB 1.408 33.252 31.823 0.035 0.000 0.992 44 V HN 0.456 nan 8.190 nan 0.000 0.471 45 V N 4.206 123.974 119.914 -0.243 0.000 3.235 45 V HA 0.427 4.547 4.120 -0.000 0.000 0.259 45 V C 1.101 177.060 176.094 -0.226 0.000 1.133 45 V CA 1.336 63.472 62.300 -0.273 0.000 1.128 45 V CB -0.528 31.027 31.823 -0.447 0.000 0.757 45 V HN 1.106 nan 8.190 nan 0.000 0.469 46 G N -1.832 106.831 108.800 -0.228 0.000 2.345 46 G HA2 0.560 4.520 3.960 -0.000 0.000 0.285 46 G HA3 0.560 4.520 3.960 -0.000 0.000 0.285 46 G C -0.407 174.352 174.900 -0.235 0.000 1.297 46 G CA 0.209 45.268 45.100 -0.068 0.000 0.875 46 G HN 0.907 nan 8.290 nan 0.000 0.506 47 G N -1.702 106.823 108.800 -0.457 0.000 2.334 47 G HA2 0.720 4.680 3.960 -0.000 0.000 0.249 47 G HA3 0.720 4.680 3.960 -0.000 0.000 0.249 47 G C -0.644 173.478 174.900 -1.297 0.000 1.327 47 G CA 1.238 45.819 45.100 -0.865 0.000 0.979 47 G HN 2.650 nan 8.290 nan 0.000 0.471 48 A N -1.407 120.634 122.820 -1.299 0.000 2.608 48 A HA 0.939 5.259 4.320 -0.000 0.000 0.292 48 A C -0.610 176.519 177.584 -0.759 0.000 1.066 48 A CA 0.663 52.116 52.037 -0.973 0.000 0.676 48 A CB 1.281 19.494 19.000 -1.313 0.000 1.277 48 A HN 2.164 nan 8.150 nan 0.000 0.413 49 S N -0.226 115.068 115.700 -0.677 0.000 2.502 49 S HA 0.730 5.200 4.470 -0.000 0.000 0.304 49 S C -1.132 172.992 174.600 -0.793 0.000 1.097 49 S CA -0.344 57.542 58.200 -0.523 0.000 1.045 49 S CB 0.228 63.311 63.200 -0.195 0.000 1.019 49 S HN 0.664 nan 8.310 nan 0.000 0.481 50 F N 3.503 123.420 119.950 -0.055 0.000 2.772 50 F HA 0.412 4.939 4.527 -0.001 0.000 0.302 50 F C -0.048 175.743 175.800 -0.015 0.000 1.136 50 F CA -0.299 57.683 58.000 -0.031 0.000 1.322 50 F CB 0.857 39.840 39.000 -0.029 0.000 0.967 50 F HN 0.267 nan 8.300 nan 0.000 0.513 51 V N 0.598 120.523 119.914 0.019 0.000 2.555 51 V HA 0.741 4.861 4.120 -0.000 0.000 0.302 51 V C 0.331 176.419 176.094 -0.010 0.000 1.038 51 V CA -1.427 60.885 62.300 0.020 0.000 0.887 51 V CB 1.448 33.276 31.823 0.009 0.000 0.991 51 V HN 0.195 nan 8.190 nan 0.000 0.434 52 A N 3.221 126.042 122.820 0.001 0.000 2.425 52 A HA 0.560 4.880 4.320 -0.000 0.000 0.242 52 A C 1.578 179.149 177.584 -0.021 0.000 1.077 52 A CA 0.621 52.652 52.037 -0.009 0.000 0.781 52 A CB -0.239 18.760 19.000 -0.000 0.000 1.020 52 A HN 2.239 nan 8.150 nan 0.000 0.494 53 G N -0.011 108.773 108.800 -0.026 0.000 2.270 53 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.268 53 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.268 53 G C 0.029 174.903 174.900 -0.044 0.000 0.982 53 G CA 1.040 46.121 45.100 -0.032 0.000 0.628 53 G HN 1.526 nan 8.290 nan 0.000 0.544 54 E N -0.424 119.745 120.200 -0.051 0.000 2.290 54 E HA 0.757 5.107 4.350 -0.000 0.000 0.274 54 E C 0.169 176.717 176.600 -0.087 0.000 0.889 54 E CA -0.604 55.756 56.400 -0.067 0.000 0.760 54 E CB 1.683 31.347 29.700 -0.060 0.000 1.206 54 E HN 0.829 nan 8.360 nan 0.000 0.419 58 N N 2.324 120.587 118.700 -0.728 0.000 2.362 58 N HA 0.245 4.985 4.740 -0.000 0.000 0.211 58 N C -0.225 175.150 175.510 -0.226 0.000 1.170 58 N CA 0.870 53.665 53.050 -0.425 0.000 0.828 58 N CB 0.044 38.205 38.487 -0.544 0.000 1.034 58 N HN 0.527 nan 8.380 nan 0.000 0.475 59 T N -3.764 110.685 114.554 -0.175 0.000 2.912 59 T HA 0.352 4.701 4.350 -0.000 0.000 0.299 59 T C -1.652 172.993 174.700 -0.092 0.000 1.052 59 T CA -0.988 61.037 62.100 -0.125 0.000 0.996 59 T CB 2.396 71.190 68.868 -0.124 0.000 1.070 59 T HN -0.066 nan 8.240 nan 0.000 0.465 60 D N 1.138 121.484 120.400 -0.090 0.000 2.453 60 D HA 0.440 5.079 4.640 -0.000 0.000 0.238 60 D C 1.144 177.389 176.300 -0.093 0.000 1.088 60 D CA -0.486 53.463 54.000 -0.085 0.000 0.854 60 D CB 1.274 42.009 40.800 -0.108 0.000 1.076 60 D HN 0.827 nan 8.370 nan 0.000 0.533 61 G N 3.254 112.013 108.800 -0.069 0.000 2.813 61 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.209 61 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.209 61 G C 1.177 176.041 174.900 -0.060 0.000 1.150 61 G CA 0.093 45.154 45.100 -0.064 0.000 0.785 61 G HN 0.512 nan 8.290 nan 0.000 0.535 62 N N -1.533 117.132 118.700 -0.058 0.000 2.516 62 N HA 0.272 5.011 4.740 -0.000 0.000 0.197 62 N C 1.700 177.178 175.510 -0.054 0.000 1.064 62 N CA 1.417 54.448 53.050 -0.032 0.000 0.866 62 N CB 0.426 38.917 38.487 0.006 0.000 1.255 62 N HN 0.203 nan 8.380 nan 0.000 0.447 63 G N -0.482 108.232 108.800 -0.143 0.000 2.313 63 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.215 63 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.215 63 G C 0.840 175.759 174.900 0.032 0.000 1.023 63 G CA 0.382 45.272 45.100 -0.349 0.000 0.626 63 G HN 0.471 nan 8.290 nan 0.000 0.503 64 H N 1.151 120.247 119.070 0.044 0.000 2.267 64 H HA -0.120 4.436 4.556 0.001 0.000 0.297 64 H C 2.847 178.218 175.328 0.072 0.000 1.080 64 H CA 2.599 58.694 56.048 0.080 0.000 1.278 64 H CB -0.539 29.244 29.762 0.035 0.000 1.365 64 H HN 0.463 nan 8.280 nan 0.000 0.489 65 G N -0.764 108.062 108.800 0.042 0.000 2.442 65 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.219 65 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.219 65 G C 1.716 176.581 174.900 -0.058 0.000 1.141 65 G CA 1.383 46.467 45.100 -0.026 0.000 0.763 65 G HN 0.422 nan 8.290 nan 0.000 0.554 66 T N -0.558 113.954 114.554 -0.070 0.000 2.857 66 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 66 T C 2.009 176.649 174.700 -0.100 0.000 1.048 66 T CA 1.006 63.033 62.100 -0.120 0.000 1.139 66 T CB -0.290 68.462 68.868 -0.195 0.000 0.874 66 T HN 0.361 nan 8.240 nan 0.000 0.455 67 H N 0.818 119.841 119.070 -0.078 0.000 2.326 67 H HA -0.003 4.553 4.556 0.000 0.000 0.301 67 H C 2.247 177.509 175.328 -0.110 0.000 1.081 67 H CA 1.327 57.355 56.048 -0.035 0.000 1.334 67 H CB -0.218 29.588 29.762 0.073 0.000 1.385 67 H HN 0.157 nan 8.280 nan 0.000 0.504 68 V N 1.205 121.109 119.914 -0.017 0.000 2.295 68 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 68 V C 3.031 179.072 176.094 -0.088 0.000 1.049 68 V CA 1.598 63.852 62.300 -0.078 0.000 1.024 68 V CB -1.248 30.477 31.823 -0.164 0.000 0.648 68 V HN 0.518 nan 8.190 nan 0.000 0.447 69 A N 0.662 123.431 122.820 -0.085 0.000 1.978 69 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 69 A C 2.394 179.914 177.584 -0.106 0.000 1.170 69 A CA 2.005 53.997 52.037 -0.075 0.000 0.636 69 A CB -1.201 17.761 19.000 -0.064 0.000 0.810 69 A HN 0.551 nan 8.150 nan 0.000 0.448 70 G N -1.186 107.521 108.800 -0.155 0.000 2.418 70 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 70 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 70 G C 1.554 176.353 174.900 -0.168 0.000 1.158 70 G CA 1.587 46.577 45.100 -0.185 0.000 0.771 70 G HN 0.433 nan 8.290 nan 0.000 0.545 71 T N 0.793 115.233 114.554 -0.190 0.000 2.788 71 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 71 T C 2.548 177.117 174.700 -0.218 0.000 1.044 71 T CA 1.181 63.136 62.100 -0.241 0.000 1.139 71 T CB -0.138 68.543 68.868 -0.312 0.000 0.867 71 T HN 0.083 nan 8.240 nan 0.000 0.454 72 V N 0.714 120.540 119.914 -0.146 0.000 2.323 72 V HA 0.142 4.262 4.120 -0.000 0.000 0.244 72 V C 1.680 177.739 176.094 -0.059 0.000 1.041 72 V CA 1.481 63.726 62.300 -0.091 0.000 1.025 72 V CB -0.470 31.328 31.823 -0.041 0.000 0.656 72 V HN 0.523 nan 8.190 nan 0.000 0.451 73 A N -0.748 122.039 122.820 -0.055 0.000 3.165 73 A HA 0.731 5.051 4.320 -0.000 0.000 0.212 73 A C 0.202 177.767 177.584 -0.032 0.000 0.935 73 A CA 0.240 52.258 52.037 -0.033 0.000 1.100 73 A CB -0.153 18.840 19.000 -0.013 0.000 1.260 73 A HN 0.434 nan 8.150 nan 0.000 0.532 74 A N 0.743 123.537 122.820 -0.042 0.000 2.477 74 A HA 0.557 4.877 4.320 -0.000 0.000 0.246 74 A C 0.471 178.056 177.584 0.001 0.000 1.078 74 A CA -0.147 51.877 52.037 -0.021 0.000 0.770 74 A CB -0.144 18.842 19.000 -0.023 0.000 1.011 74 A HN 0.754 nan 8.150 nan 0.000 0.494 75 L N 1.813 123.048 121.223 0.019 0.000 2.578 75 L HA -0.042 4.298 4.340 -0.000 0.000 0.279 75 L C 0.475 177.355 176.870 0.017 0.000 1.227 75 L CA 0.030 54.882 54.840 0.020 0.000 0.900 75 L CB 0.046 42.124 42.059 0.032 0.000 1.144 75 L HN 0.728 nan 8.230 nan 0.000 0.496 76 D N 3.411 123.817 120.400 0.010 0.000 2.551 76 D HA 0.085 4.725 4.640 -0.000 0.000 0.223 76 D C 0.031 176.334 176.300 0.006 0.000 1.144 76 D CA -0.237 53.766 54.000 0.005 0.000 1.025 76 D CB -0.021 40.780 40.800 0.002 0.000 1.085 76 D HN 0.602 nan 8.370 nan 0.000 0.506 77 N N -0.177 118.529 118.700 0.010 0.000 3.312 77 N HA 0.279 5.019 4.740 -0.000 0.000 0.361 77 N C 0.030 175.544 175.510 0.006 0.000 1.476 77 N CA -0.615 52.441 53.050 0.011 0.000 0.669 77 N CB 0.169 38.668 38.487 0.020 0.000 1.629 77 N HN -0.099 nan 8.380 nan 0.000 0.612 78 T N -1.298 113.261 114.554 0.008 0.000 3.296 78 T HA 0.316 4.666 4.350 -0.000 0.000 0.285 78 T C -0.871 173.831 174.700 0.004 0.000 1.014 78 T CA -0.231 61.871 62.100 0.003 0.000 0.920 78 T CB -0.777 68.093 68.868 0.003 0.000 1.143 78 T HN 0.647 nan 8.240 nan 0.000 0.522 79 T N -0.919 113.641 114.554 0.010 0.000 2.903 79 T HA 0.603 4.953 4.350 -0.000 0.000 0.299 79 T C 0.770 175.464 174.700 -0.011 0.000 1.093 79 T CA 0.725 62.836 62.100 0.018 0.000 1.002 79 T CB 1.063 69.966 68.868 0.059 0.000 1.127 79 T HN 0.526 nan 8.240 nan 0.000 0.488 80 G N 2.247 110.978 108.800 -0.116 0.000 2.611 80 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.301 80 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.301 80 G C 0.296 174.960 174.900 -0.393 0.000 1.233 80 G CA 0.885 45.666 45.100 -0.531 0.000 0.993 80 G HN 1.823 nan 8.290 nan 0.000 0.553 81 V N -2.073 117.677 119.914 -0.273 0.000 3.369 81 V HA 0.919 5.039 4.120 -0.000 0.000 0.301 81 V C 0.102 176.177 176.094 -0.033 0.000 1.184 81 V CA -0.191 62.047 62.300 -0.102 0.000 1.013 81 V CB 1.574 33.365 31.823 -0.055 0.000 1.230 81 V HN 1.784 nan 8.190 nan 0.000 0.464 82 L N 0.749 121.961 121.223 -0.018 0.000 2.408 82 L HA 0.953 5.293 4.340 -0.000 0.000 0.268 82 L C 0.083 176.940 176.870 -0.022 0.000 0.986 82 L CA 0.250 55.083 54.840 -0.011 0.000 0.820 82 L CB 1.316 43.373 42.059 -0.003 0.000 1.303 82 L HN 1.097 nan 8.230 nan 0.000 0.411 83 G N 2.616 111.399 108.800 -0.028 0.000 2.491 83 G HA2 0.483 4.443 3.960 -0.000 0.000 0.327 83 G HA3 0.483 4.443 3.960 -0.000 0.000 0.327 83 G C 0.580 175.459 174.900 -0.035 0.000 1.189 83 G CA -0.250 44.818 45.100 -0.052 0.000 0.956 83 G HN 0.585 nan 8.290 nan 0.000 0.491 84 V N 0.724 120.605 119.914 -0.056 0.000 2.287 84 V HA -0.027 4.093 4.120 -0.000 0.000 0.248 84 V C 1.930 178.030 176.094 0.010 0.000 1.053 84 V CA 2.313 64.603 62.300 -0.017 0.000 1.027 84 V CB -0.591 31.211 31.823 -0.035 0.000 0.646 84 V HN 0.842 nan 8.190 nan 0.000 0.447 85 A N -0.480 122.342 122.820 0.003 0.000 2.802 85 A HA 0.613 4.933 4.320 -0.000 0.000 0.344 85 A C -1.710 175.882 177.584 0.015 0.000 1.215 85 A CA -1.091 50.960 52.037 0.023 0.000 0.821 85 A CB 0.592 19.611 19.000 0.032 0.000 1.099 85 A HN 0.314 nan 8.150 nan 0.000 0.479 86 P HA -0.096 nan 4.420 nan 0.000 0.221 86 P C 1.025 178.332 177.300 0.012 0.000 1.145 86 P CA 1.371 64.476 63.100 0.007 0.000 0.795 86 P CB 0.377 32.082 31.700 0.007 0.000 0.775 87 S N -1.333 114.379 115.700 0.021 0.000 2.582 87 S HA 0.133 4.603 4.470 -0.000 0.000 0.234 87 S C 0.541 175.160 174.600 0.031 0.000 0.961 87 S CA -0.337 57.877 58.200 0.023 0.000 0.953 87 S CB -0.331 62.885 63.200 0.027 0.000 0.800 87 S HN -0.064 nan 8.310 nan 0.000 0.471 88 V N 2.643 122.577 119.914 0.032 0.000 2.811 88 V HA 0.186 4.305 4.120 -0.000 0.000 0.302 88 V C 0.150 176.267 176.094 0.040 0.000 1.063 88 V CA 0.011 62.339 62.300 0.047 0.000 1.088 88 V CB 1.428 33.280 31.823 0.050 0.000 0.982 88 V HN 0.348 nan 8.190 nan 0.000 0.485 89 S N 6.816 122.559 115.700 0.072 0.000 2.422 89 S HA 0.361 4.831 4.470 -0.000 0.000 0.283 89 S C -0.415 174.198 174.600 0.021 0.000 1.163 89 S CA -0.332 57.888 58.200 0.033 0.000 1.054 89 S CB 0.596 63.890 63.200 0.156 0.000 0.967 89 S HN 0.516 nan 8.310 nan 0.000 0.499 90 L N 4.786 125.937 121.223 -0.120 0.000 2.292 90 L HA 0.468 4.808 4.340 -0.000 0.000 0.284 90 L C -1.372 175.340 176.870 -0.262 0.000 1.065 90 L CA -0.150 54.646 54.840 -0.073 0.000 0.806 90 L CB 0.177 42.207 42.059 -0.049 0.000 1.175 90 L HN 0.548 nan 8.230 nan 0.000 0.431 91 Y N 3.781 124.118 120.300 0.061 0.000 2.331 91 Y HA 0.651 5.201 4.550 -0.001 0.000 0.334 91 Y C 0.251 176.151 175.900 0.000 0.000 0.960 91 Y CA -0.857 57.276 58.100 0.056 0.000 1.130 91 Y CB 1.769 40.330 38.460 0.168 0.000 1.164 91 Y HN 0.679 nan 8.280 nan 0.000 0.458 92 A N 3.463 126.310 122.820 0.045 0.000 2.279 92 A HA 0.616 4.936 4.320 -0.000 0.000 0.306 92 A C -0.873 176.626 177.584 -0.141 0.000 1.300 92 A CA -0.487 51.565 52.037 0.024 0.000 0.925 92 A CB -0.072 19.036 19.000 0.181 0.000 1.152 92 A HN 0.548 nan 8.150 nan 0.000 0.544 93 V N 4.588 124.451 119.914 -0.086 0.000 2.266 93 V HA 0.178 4.298 4.120 -0.000 0.000 0.271 93 V C 0.399 176.482 176.094 -0.018 0.000 1.032 93 V CA -0.575 61.631 62.300 -0.157 0.000 0.806 93 V CB 0.816 32.597 31.823 -0.069 0.000 1.052 93 V HN 0.903 nan 8.190 nan 0.000 0.449 94 K N 3.579 123.959 120.400 -0.034 0.000 2.363 94 K HA 0.272 4.592 4.320 -0.000 0.000 0.289 94 K C 0.591 177.232 176.600 0.069 0.000 1.063 94 K CA 0.097 56.395 56.287 0.017 0.000 0.967 94 K CB 0.935 33.435 32.500 -0.001 0.000 0.987 94 K HN 0.582 nan 8.250 nan 0.000 0.473 95 V N 2.668 122.642 119.914 0.101 0.000 3.398 95 V HA 0.334 4.454 4.120 -0.000 0.000 0.298 95 V C -0.437 175.708 176.094 0.084 0.000 1.496 95 V CA -0.446 61.935 62.300 0.136 0.000 1.044 95 V CB -0.083 31.828 31.823 0.147 0.000 0.880 95 V HN 0.536 nan 8.190 nan 0.000 0.443 96 L N 2.866 124.126 121.223 0.062 0.000 2.410 96 L HA 0.525 4.864 4.340 -0.000 0.000 0.270 96 L C 0.118 177.002 176.870 0.022 0.000 0.983 96 L CA -0.590 54.273 54.840 0.039 0.000 0.822 96 L CB 2.223 44.309 42.059 0.045 0.000 1.285 96 L HN 0.482 nan 8.230 nan 0.000 0.409 97 N N -0.063 118.640 118.700 0.006 0.000 2.317 97 N HA -0.002 4.737 4.740 -0.000 0.000 0.245 97 N C 0.960 176.464 175.510 -0.009 0.000 1.294 97 N CA -0.074 52.973 53.050 -0.005 0.000 0.924 97 N CB 0.723 39.203 38.487 -0.012 0.000 1.186 97 N HN 0.652 nan 8.380 nan 0.000 0.495 98 S N -0.845 114.845 115.700 -0.016 0.000 2.571 98 S HA -0.110 4.360 4.470 -0.000 0.000 0.245 98 S C 0.982 175.570 174.600 -0.019 0.000 0.976 98 S CA 0.623 58.812 58.200 -0.019 0.000 0.954 98 S CB -0.389 62.795 63.200 -0.027 0.000 0.756 98 S HN 0.543 nan 8.310 nan 0.000 0.535 99 S N 0.210 115.897 115.700 -0.023 0.000 2.540 99 S HA 0.492 4.961 4.470 -0.000 0.000 0.218 99 S C 1.404 175.978 174.600 -0.043 0.000 0.977 99 S CA 0.138 58.321 58.200 -0.029 0.000 0.918 99 S CB 0.242 63.425 63.200 -0.028 0.000 0.806 99 S HN 1.016 nan 8.310 nan 0.000 0.496 100 G N 1.675 110.451 108.800 -0.041 0.000 2.162 100 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 100 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 100 G C 0.118 174.980 174.900 -0.062 0.000 0.976 100 G CA 0.453 45.512 45.100 -0.069 0.000 0.655 100 G HN 0.592 nan 8.290 nan 0.000 0.533 101 S N -0.653 115.021 115.700 -0.043 0.000 2.532 101 S HA 0.882 5.352 4.470 -0.000 0.000 0.301 101 S C 0.187 174.769 174.600 -0.030 0.000 1.083 101 S CA 0.708 58.882 58.200 -0.043 0.000 1.025 101 S CB 1.796 64.966 63.200 -0.050 0.000 1.056 101 S HN 1.770 nan 8.310 nan 0.000 0.494 102 G N 1.410 110.189 108.800 -0.035 0.000 2.698 102 G HA2 0.531 4.491 3.960 -0.000 0.000 0.293 102 G HA3 0.531 4.491 3.960 -0.000 0.000 0.293 102 G C -0.794 174.070 174.900 -0.060 0.000 1.437 102 G CA -0.441 44.645 45.100 -0.022 0.000 0.852 102 G HN 1.036 nan 8.290 nan 0.000 0.499 103 S N -0.401 115.269 115.700 -0.050 0.000 2.617 103 S HA 0.338 4.808 4.470 -0.000 0.000 0.269 103 S C 0.936 175.523 174.600 -0.022 0.000 1.292 103 S CA -0.420 57.720 58.200 -0.100 0.000 1.010 103 S CB 0.795 63.966 63.200 -0.049 0.000 0.944 103 S HN 0.472 nan 8.310 nan 0.000 0.536 104 Y N 1.654 121.963 120.300 0.015 0.000 2.128 104 Y HA -0.173 4.376 4.550 -0.001 0.000 0.284 104 Y C 3.166 179.067 175.900 0.001 0.000 1.154 104 Y CA 1.555 59.663 58.100 0.013 0.000 1.149 104 Y CB -1.464 37.000 38.460 0.007 0.000 0.976 104 Y HN 0.848 nan 8.280 nan 0.000 0.505 105 S N -0.752 115.053 115.700 0.175 0.000 2.368 105 S HA -0.165 4.304 4.470 -0.000 0.000 0.225 105 S C 2.469 177.087 174.600 0.030 0.000 1.030 105 S CA 1.094 59.342 58.200 0.079 0.000 0.999 105 S CB -1.407 61.832 63.200 0.065 0.000 0.844 105 S HN 0.490 nan 8.310 nan 0.000 0.459 106 G N 1.885 110.715 108.800 0.051 0.000 2.422 106 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.218 106 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.218 106 G C 1.388 176.304 174.900 0.028 0.000 1.146 106 G CA 0.972 46.112 45.100 0.067 0.000 0.769 106 G HN 0.568 nan 8.290 nan 0.000 0.547 107 I N 0.187 120.784 120.570 0.045 0.000 2.277 107 I HA -0.094 4.076 4.170 -0.000 0.000 0.243 107 I C 2.727 178.837 176.117 -0.011 0.000 1.094 107 I CA 0.303 61.630 61.300 0.046 0.000 1.393 107 I CB -0.363 37.697 38.000 0.099 0.000 1.078 107 I HN -0.003 nan 8.210 nan 0.000 0.417 108 V N 0.676 120.584 119.914 -0.010 0.000 2.287 108 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 108 V C 2.586 178.597 176.094 -0.139 0.000 1.053 108 V CA 2.292 64.565 62.300 -0.046 0.000 1.027 108 V CB -0.713 31.093 31.823 -0.028 0.000 0.646 108 V HN 0.389 nan 8.190 nan 0.000 0.447 109 S N 0.585 116.132 115.700 -0.254 0.000 2.370 109 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 109 S C 2.099 176.247 174.600 -0.753 0.000 1.033 109 S CA 1.385 59.264 58.200 -0.536 0.000 1.011 109 S CB -0.814 61.922 63.200 -0.774 0.000 0.852 109 S HN 0.704 nan 8.310 nan 0.000 0.457 110 G N 2.038 110.486 108.800 -0.585 0.000 2.459 110 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 110 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 110 G C 1.334 176.242 174.900 0.013 0.000 1.183 110 G CA 0.969 45.946 45.100 -0.205 0.000 0.776 110 G HN 0.522 nan 8.290 nan 0.000 0.552 111 I N 0.642 121.209 120.570 -0.006 0.000 2.226 111 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 111 I C 2.723 178.862 176.117 0.037 0.000 1.100 111 I CA 1.280 62.603 61.300 0.039 0.000 1.374 111 I CB -0.371 37.637 38.000 0.013 0.000 1.057 111 I HN 0.245 nan 8.210 nan 0.000 0.413 112 E N 0.056 120.246 120.200 -0.018 0.000 2.085 112 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 112 E C 1.946 178.576 176.600 0.050 0.000 0.994 112 E CA 1.776 58.166 56.400 -0.016 0.000 0.801 112 E CB -0.270 29.392 29.700 -0.064 0.000 0.743 112 E HN 0.612 nan 8.360 nan 0.000 0.453 113 W N 1.370 122.608 121.300 -0.103 0.000 2.381 113 W HA -0.133 4.527 4.660 0.000 0.000 0.301 113 W C 2.422 178.926 176.519 -0.025 0.000 1.205 113 W CA 1.838 59.177 57.345 -0.009 0.000 1.285 113 W CB -0.163 29.384 29.460 0.145 0.000 1.133 113 W HN 0.023 nan 8.180 nan 0.000 0.521 114 A N 0.028 123.062 122.820 0.357 0.000 1.865 114 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 114 A C 1.888 179.412 177.584 -0.101 0.000 1.191 114 A CA 2.736 54.867 52.037 0.157 0.000 0.623 114 A CB -1.450 17.670 19.000 0.200 0.000 0.826 114 A HN 0.320 nan 8.150 nan 0.000 0.444 115 T N -0.185 114.336 114.554 -0.055 0.000 2.708 115 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 115 T C 1.993 176.603 174.700 -0.150 0.000 1.037 115 T CA 2.001 64.051 62.100 -0.083 0.000 1.146 115 T CB -0.693 68.148 68.868 -0.045 0.000 0.865 115 T HN 0.554 nan 8.240 nan 0.000 0.435 116 T N 2.330 116.778 114.554 -0.178 0.000 2.867 116 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 116 T C 1.621 176.119 174.700 -0.337 0.000 1.057 116 T CA 0.789 62.760 62.100 -0.216 0.000 1.136 116 T CB -0.248 68.510 68.868 -0.185 0.000 0.874 116 T HN 0.440 nan 8.240 nan 0.000 0.466 117 N N 0.500 118.870 118.700 -0.550 0.000 2.383 117 N HA 0.154 4.894 4.740 -0.000 0.000 0.192 117 N C 1.153 176.364 175.510 -0.498 0.000 1.141 117 N CA 0.427 53.059 53.050 -0.697 0.000 0.851 117 N CB 0.487 38.133 38.487 -1.401 0.000 0.976 117 N HN 0.511 nan 8.380 nan 0.000 0.465 118 G N 1.331 109.930 108.800 -0.334 0.000 2.147 118 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 118 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 118 G C 0.161 174.936 174.900 -0.209 0.000 1.005 118 G CA -0.209 44.752 45.100 -0.231 0.000 0.713 118 G HN 0.104 nan 8.290 nan 0.000 0.515 119 M N 1.144 120.608 119.600 -0.226 0.000 2.239 119 M HA 0.216 4.696 4.480 -0.000 0.000 0.348 119 M C 1.140 177.407 176.300 -0.054 0.000 1.239 119 M CA -0.216 54.997 55.300 -0.146 0.000 1.114 119 M CB 0.345 32.894 32.600 -0.084 0.000 1.641 119 M HN 0.197 nan 8.290 nan 0.000 0.453 120 D N 1.487 121.879 120.400 -0.014 0.000 2.333 120 D HA 0.107 4.747 4.640 -0.000 0.000 0.208 120 D C 0.118 176.442 176.300 0.040 0.000 0.984 120 D CA 0.663 54.670 54.000 0.012 0.000 0.873 120 D CB 0.559 41.371 40.800 0.020 0.000 0.935 120 D HN 0.325 nan 8.370 nan 0.000 0.521 121 V N 1.121 121.065 119.914 0.050 0.000 2.841 121 V HA 0.433 4.553 4.120 -0.000 0.000 0.310 121 V C -0.505 175.633 176.094 0.073 0.000 1.090 121 V CA -0.839 61.501 62.300 0.066 0.000 0.930 121 V CB 3.058 34.922 31.823 0.069 0.000 1.014 121 V HN -0.117 nan 8.190 nan 0.000 0.425 122 I N 3.031 123.646 120.570 0.075 0.000 2.447 122 I HA 0.431 4.600 4.170 -0.000 0.000 0.287 122 I C -0.718 175.444 176.117 0.075 0.000 1.023 122 I CA -0.366 60.984 61.300 0.082 0.000 1.083 122 I CB 2.048 40.095 38.000 0.079 0.000 1.245 122 I HN 0.750 nan 8.210 nan 0.000 0.434 123 N N 7.227 125.974 118.700 0.078 0.000 2.392 123 N HA 0.587 5.327 4.740 -0.000 0.000 0.283 123 N C -1.267 174.287 175.510 0.074 0.000 1.003 123 N CA -0.448 52.642 53.050 0.068 0.000 0.892 123 N CB 1.139 39.660 38.487 0.056 0.000 1.193 123 N HN 0.467 nan 8.380 nan 0.000 0.487 124 M N 2.350 121.994 119.600 0.075 0.000 1.999 124 M HA 0.238 4.718 4.480 -0.000 0.000 0.299 124 M C -0.691 175.667 176.300 0.095 0.000 0.900 124 M CA -0.463 54.890 55.300 0.088 0.000 0.904 124 M CB 1.623 34.279 32.600 0.093 0.000 1.477 124 M HN 0.390 nan 8.290 nan 0.000 0.403 125 S N 4.742 120.511 115.700 0.114 0.000 3.700 125 S HA 0.516 4.986 4.470 -0.000 0.000 0.192 125 S C -0.531 174.194 174.600 0.209 0.000 1.430 125 S CA -0.592 57.700 58.200 0.153 0.000 0.999 125 S CB -0.651 62.632 63.200 0.138 0.000 1.411 125 S HN 0.570 nan 8.310 nan 0.000 0.491 126 L N -1.907 119.396 121.223 0.133 0.000 2.630 126 L HA 1.106 5.446 4.340 -0.000 0.000 0.258 126 L C -0.275 176.647 176.870 0.087 0.000 1.072 126 L CA -0.802 54.098 54.840 0.100 0.000 0.885 126 L CB 0.812 42.932 42.059 0.102 0.000 1.502 126 L HN 0.240 nan 8.230 nan 0.000 0.406 127 G N -2.145 106.702 108.800 0.078 0.000 2.350 127 G HA2 0.627 4.587 3.960 -0.000 0.000 0.304 127 G HA3 0.627 4.587 3.960 -0.000 0.000 0.304 127 G C -1.060 173.895 174.900 0.090 0.000 1.421 127 G CA 0.137 45.297 45.100 0.100 0.000 0.934 127 G HN 1.639 nan 8.290 nan 0.000 0.632 128 G N -1.961 106.919 108.800 0.133 0.000 2.559 128 G HA2 0.716 4.676 3.960 -0.000 0.000 0.291 128 G HA3 0.716 4.676 3.960 -0.000 0.000 0.291 128 G C 0.895 175.894 174.900 0.165 0.000 1.424 128 G CA 0.994 46.163 45.100 0.115 0.000 0.786 128 G HN 1.972 nan 8.290 nan 0.000 0.485 129 A N -0.589 122.302 122.820 0.118 0.000 2.042 129 A HA 0.265 4.585 4.320 -0.000 0.000 0.222 129 A C 1.552 179.212 177.584 0.126 0.000 1.167 129 A CA 2.355 54.465 52.037 0.123 0.000 0.649 129 A CB -0.724 18.317 19.000 0.068 0.000 0.809 129 A HN 1.923 nan 8.150 nan 0.000 0.457 130 S N -3.270 112.467 115.700 0.061 0.000 2.632 130 S HA 0.735 5.205 4.470 -0.000 0.000 0.289 130 S C 0.285 174.690 174.600 -0.325 0.000 1.115 130 S CA -0.364 57.714 58.200 -0.202 0.000 0.889 130 S CB 1.609 64.759 63.200 -0.084 0.000 1.116 130 S HN 0.662 nan 8.310 nan 0.000 0.486 131 G N 0.090 108.423 108.800 -0.778 0.000 3.134 131 G HA2 0.752 4.712 3.960 -0.000 0.000 0.158 131 G HA3 0.752 4.712 3.960 -0.000 0.000 0.158 131 G C -0.485 174.141 174.900 -0.457 0.000 1.334 131 G CA -0.429 44.373 45.100 -0.498 0.000 1.001 131 G HN 1.268 nan 8.290 nan 0.000 0.600 132 S N -2.903 112.654 115.700 -0.239 0.000 2.614 132 S HA 0.376 4.845 4.470 -0.000 0.000 0.280 132 S C 0.968 175.475 174.600 -0.156 0.000 1.111 132 S CA 0.557 58.554 58.200 -0.337 0.000 0.847 132 S CB 0.723 63.602 63.200 -0.535 0.000 1.079 132 S HN 1.066 nan 8.310 nan 0.000 0.452 133 T N 1.464 115.928 114.554 -0.149 0.000 2.777 133 T HA 0.043 4.393 4.350 -0.000 0.000 0.266 133 T C 1.981 176.611 174.700 -0.118 0.000 1.040 133 T CA 1.392 63.431 62.100 -0.101 0.000 1.141 133 T CB -0.743 68.079 68.868 -0.078 0.000 0.868 133 T HN 0.867 nan 8.240 nan 0.000 0.444 134 A N 1.466 124.214 122.820 -0.120 0.000 1.873 134 A HA 0.165 4.485 4.320 -0.000 0.000 0.215 134 A C 2.469 179.977 177.584 -0.126 0.000 1.186 134 A CA 1.593 53.568 52.037 -0.103 0.000 0.616 134 A CB -0.839 18.115 19.000 -0.076 0.000 0.823 134 A HN 0.508 nan 8.150 nan 0.000 0.442 135 M N -0.650 118.868 119.600 -0.137 0.000 2.108 135 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 135 M C 2.242 178.340 176.300 -0.338 0.000 1.066 135 M CA 2.109 57.331 55.300 -0.131 0.000 1.107 135 M CB -0.180 32.412 32.600 -0.014 0.000 1.356 135 M HN 0.425 nan 8.290 nan 0.000 0.406 136 K N -0.070 120.039 120.400 -0.485 0.000 2.009 136 K HA -0.264 4.055 4.320 -0.000 0.000 0.210 136 K C 1.902 178.254 176.600 -0.414 0.000 1.049 136 K CA 2.151 57.952 56.287 -0.811 0.000 0.929 136 K CB -0.212 32.019 32.500 -0.448 0.000 0.714 136 K HN 0.389 nan 8.250 nan 0.000 0.440 137 Q N -0.073 119.588 119.800 -0.231 0.000 2.061 137 Q HA -0.120 4.219 4.340 -0.000 0.000 0.204 137 Q C 1.943 177.873 176.000 -0.117 0.000 0.984 137 Q CA 2.146 57.867 55.803 -0.136 0.000 0.846 137 Q CB -0.302 28.379 28.738 -0.095 0.000 0.902 137 Q HN 0.459 nan 8.270 nan 0.000 0.421 138 A N -0.217 122.529 122.820 -0.123 0.000 1.948 138 A HA -0.194 4.125 4.320 -0.000 0.000 0.220 138 A C 2.172 179.716 177.584 -0.067 0.000 1.177 138 A CA 1.946 53.934 52.037 -0.083 0.000 0.636 138 A CB -0.916 18.041 19.000 -0.072 0.000 0.815 138 A HN 0.366 nan 8.150 nan 0.000 0.449 139 V N -2.674 117.173 119.914 -0.112 0.000 2.599 139 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 139 V C 1.680 177.767 176.094 -0.011 0.000 1.046 139 V CA 1.687 63.948 62.300 -0.065 0.000 1.065 139 V CB -0.861 30.910 31.823 -0.087 0.000 0.703 139 V HN 0.340 nan 8.190 nan 0.000 0.464 140 D N 1.329 121.703 120.400 -0.043 0.000 2.178 140 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 140 D C 1.956 178.299 176.300 0.071 0.000 0.980 140 D CA 1.940 55.965 54.000 0.042 0.000 0.842 140 D CB -0.369 40.429 40.800 -0.003 0.000 0.948 140 D HN 0.658 nan 8.370 nan 0.000 0.472 141 N N 0.227 118.939 118.700 0.020 0.000 2.290 141 N HA 0.006 4.746 4.740 -0.000 0.000 0.179 141 N C 1.815 177.340 175.510 0.025 0.000 1.016 141 N CA 0.834 53.890 53.050 0.010 0.000 0.871 141 N CB 0.068 38.546 38.487 -0.016 0.000 0.987 141 N HN 0.043 nan 8.380 nan 0.000 0.431 142 A N 0.262 123.108 122.820 0.043 0.000 1.933 142 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 142 A C 1.953 179.604 177.584 0.113 0.000 1.175 142 A CA 1.193 53.263 52.037 0.055 0.000 0.628 142 A CB -0.779 18.256 19.000 0.058 0.000 0.814 142 A HN 0.418 nan 8.150 nan 0.000 0.444 143 Y N 0.280 120.569 120.300 -0.018 0.000 2.184 143 Y HA 0.070 4.620 4.550 0.000 0.000 0.290 143 Y C 2.731 178.623 175.900 -0.014 0.000 1.129 143 Y CA 0.754 58.848 58.100 -0.010 0.000 1.144 143 Y CB -0.806 37.651 38.460 -0.004 0.000 0.995 143 Y HN 0.291 nan 8.280 nan 0.000 0.513 144 A N 0.357 123.149 122.820 -0.046 0.000 1.972 144 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 144 A C 2.114 179.632 177.584 -0.109 0.000 1.169 144 A CA 1.343 53.307 52.037 -0.122 0.000 0.635 144 A CB -0.448 18.524 19.000 -0.048 0.000 0.810 144 A HN 0.345 nan 8.150 nan 0.000 0.446 145 R N -1.091 119.372 120.500 -0.061 0.000 2.323 145 R HA 0.074 4.414 4.340 -0.000 0.000 0.198 145 R C 1.262 177.525 176.300 -0.062 0.000 0.988 145 R CA 0.765 56.832 56.100 -0.055 0.000 1.041 145 R CB -0.527 29.750 30.300 -0.038 0.000 0.926 145 R HN 0.834 nan 8.270 nan 0.000 0.476 146 G N 0.448 109.195 108.800 -0.089 0.000 2.157 146 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 146 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 146 G C 0.252 175.144 174.900 -0.014 0.000 0.979 146 G CA 0.195 45.247 45.100 -0.080 0.000 0.650 146 G HN 0.148 nan 8.290 nan 0.000 0.529 147 V N 0.335 120.270 119.914 0.036 0.000 2.904 147 V HA 0.587 4.707 4.120 -0.000 0.000 0.305 147 V C 0.979 177.176 176.094 0.172 0.000 1.067 147 V CA -0.685 61.660 62.300 0.075 0.000 1.044 147 V CB 1.909 33.770 31.823 0.064 0.000 1.050 147 V HN 0.269 nan 8.190 nan 0.000 0.475 148 V N 3.467 123.466 119.914 0.142 0.000 2.350 148 V HA 0.300 4.420 4.120 -0.000 0.000 0.276 148 V C -0.126 176.031 176.094 0.105 0.000 1.028 148 V CA -0.430 61.969 62.300 0.164 0.000 0.860 148 V CB 1.345 33.238 31.823 0.116 0.000 0.990 148 V HN 0.604 nan 8.190 nan 0.000 0.453 149 V N 6.178 126.130 119.914 0.064 0.000 2.350 149 V HA 0.447 4.566 4.120 -0.000 0.000 0.276 149 V C -0.024 176.061 176.094 -0.015 0.000 1.028 149 V CA -0.469 61.841 62.300 0.016 0.000 0.860 149 V CB 1.430 33.248 31.823 -0.008 0.000 0.990 149 V HN 0.591 nan 8.190 nan 0.000 0.453 150 V N 4.127 124.053 119.914 0.020 0.000 2.495 150 V HA 0.932 5.051 4.120 -0.000 0.000 0.298 150 V C 0.299 176.413 176.094 0.034 0.000 1.031 150 V CA -0.240 62.073 62.300 0.022 0.000 0.871 150 V CB 1.619 33.467 31.823 0.041 0.000 0.988 150 V HN 1.031 nan 8.190 nan 0.000 0.432 151 A N 3.281 126.117 122.820 0.027 0.000 2.485 151 A HA 0.998 5.318 4.320 -0.000 0.000 0.292 151 A C -0.334 177.271 177.584 0.036 0.000 1.147 151 A CA -0.396 51.665 52.037 0.040 0.000 0.750 151 A CB 1.675 20.698 19.000 0.039 0.000 1.331 151 A HN 1.335 nan 8.150 nan 0.000 0.419 152 A N -0.197 122.652 122.820 0.048 0.000 2.309 152 A HA 0.605 4.925 4.320 -0.000 0.000 0.298 152 A C 1.154 178.747 177.584 0.015 0.000 1.165 152 A CA 0.233 52.300 52.037 0.050 0.000 0.821 152 A CB 0.333 19.381 19.000 0.079 0.000 1.102 152 A HN 2.083 nan 8.150 nan 0.000 0.500 153 A N 2.258 125.078 122.820 0.001 0.000 1.877 153 A HA 0.447 4.767 4.320 -0.000 0.000 0.216 153 A C 1.369 178.931 177.584 -0.038 0.000 1.186 153 A CA 1.703 53.714 52.037 -0.045 0.000 0.620 153 A CB -0.619 18.344 19.000 -0.060 0.000 0.822 153 A HN 2.681 nan 8.150 nan 0.000 0.443 154 G N -2.218 106.588 108.800 0.012 0.000 2.317 154 G HA2 0.216 4.176 3.960 -0.000 0.000 0.445 154 G HA3 0.216 4.176 3.960 -0.000 0.000 0.445 154 G C -1.147 173.801 174.900 0.080 0.000 1.486 154 G CA -0.353 44.762 45.100 0.025 0.000 0.991 154 G HN 0.140 nan 8.290 nan 0.000 0.660 155 N N 0.491 119.245 118.700 0.090 0.000 2.635 155 N HA 0.264 5.004 4.740 -0.000 0.000 0.307 155 N C 0.857 176.437 175.510 0.117 0.000 1.433 155 N CA 0.108 53.261 53.050 0.172 0.000 0.973 155 N CB 1.105 39.634 38.487 0.070 0.000 1.304 155 N HN 0.377 nan 8.380 nan 0.000 0.507 156 S N -0.661 115.080 115.700 0.069 0.000 2.572 156 S HA 0.276 4.746 4.470 -0.000 0.000 0.228 156 S C 1.273 175.894 174.600 0.035 0.000 0.963 156 S CA -0.194 58.031 58.200 0.040 0.000 0.939 156 S CB 0.331 63.538 63.200 0.012 0.000 0.804 156 S HN 0.630 nan 8.310 nan 0.000 0.480 157 G N 3.153 111.979 108.800 0.044 0.000 2.726 157 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.261 157 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.261 157 G C -0.412 174.499 174.900 0.018 0.000 1.352 157 G CA -0.092 45.023 45.100 0.025 0.000 0.906 157 G HN 0.783 nan 8.290 nan 0.000 0.566 158 N N -1.671 117.065 118.700 0.060 0.000 2.424 158 N HA 0.565 5.305 4.740 -0.000 0.000 0.271 158 N C 0.165 175.747 175.510 0.119 0.000 0.985 158 N CA -0.130 52.993 53.050 0.122 0.000 0.921 158 N CB 1.838 40.499 38.487 0.290 0.000 1.149 158 N HN 0.643 nan 8.380 nan 0.000 0.492 159 S N 1.484 117.250 115.700 0.109 0.000 2.526 159 S HA 0.514 4.984 4.470 -0.000 0.000 0.247 159 S C 1.113 175.770 174.600 0.095 0.000 1.076 159 S CA -0.263 57.988 58.200 0.085 0.000 1.105 159 S CB -0.310 62.926 63.200 0.061 0.000 0.793 159 S HN 1.125 nan 8.310 nan 0.000 0.458 160 G N 2.584 111.460 108.800 0.127 0.000 2.603 160 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.245 160 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.245 160 G C 0.710 175.650 174.900 0.068 0.000 1.195 160 G CA -0.032 45.121 45.100 0.089 0.000 0.953 160 G HN 1.143 nan 8.290 nan 0.000 0.566 161 S N 0.154 115.844 115.700 -0.018 0.000 2.634 161 S HA 0.429 4.899 4.470 -0.000 0.000 0.221 161 S C 0.756 175.395 174.600 0.065 0.000 0.952 161 S CA 1.215 59.334 58.200 -0.135 0.000 0.930 161 S CB 0.108 63.217 63.200 -0.151 0.000 0.780 161 S HN 0.975 nan 8.310 nan 0.000 0.498 162 T N 3.527 118.169 114.554 0.147 0.000 2.851 162 T HA 0.198 4.548 4.350 -0.000 0.000 0.298 162 T C -0.063 174.735 174.700 0.163 0.000 0.977 162 T CA -0.275 61.904 62.100 0.132 0.000 1.126 162 T CB 0.372 69.289 68.868 0.082 0.000 0.916 162 T HN 0.446 nan 8.240 nan 0.000 0.529 163 N N 1.959 120.714 118.700 0.091 0.000 2.402 163 N HA 0.110 4.850 4.740 -0.000 0.000 0.252 163 N C 1.153 176.635 175.510 -0.047 0.000 1.118 163 N CA -0.280 52.768 53.050 -0.003 0.000 0.945 163 N CB 0.437 38.922 38.487 -0.003 0.000 1.147 163 N HN 0.641 nan 8.380 nan 0.000 0.495 164 T N 0.929 115.421 114.554 -0.103 0.000 3.069 164 T HA 0.208 4.558 4.350 -0.000 0.000 0.252 164 T C 0.897 175.536 174.700 -0.102 0.000 1.053 164 T CA -0.354 61.701 62.100 -0.076 0.000 0.964 164 T CB 0.087 68.921 68.868 -0.057 0.000 1.005 164 T HN 0.272 nan 8.240 nan 0.000 0.532 165 I N 3.020 123.493 120.570 -0.161 0.000 2.710 165 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 165 I C 1.180 177.182 176.117 -0.192 0.000 1.181 165 I CA 0.148 61.336 61.300 -0.187 0.000 1.430 165 I CB 0.025 37.882 38.000 -0.238 0.000 1.367 165 I HN 0.311 nan 8.210 nan 0.000 0.577 166 G N 5.595 114.290 108.800 -0.175 0.000 2.597 166 G HA2 0.535 4.495 3.960 -0.000 0.000 0.317 166 G HA3 0.535 4.495 3.960 -0.000 0.000 0.317 166 G C -1.358 173.359 174.900 -0.305 0.000 1.230 166 G CA -0.427 44.588 45.100 -0.142 0.000 0.996 166 G HN 0.379 nan 8.290 nan 0.000 0.490 167 Y N 0.174 120.412 120.300 -0.103 0.000 2.335 167 Y HA 0.316 4.866 4.550 0.001 0.000 0.323 167 Y C -0.914 174.993 175.900 0.012 0.000 1.224 167 Y CA -2.056 55.964 58.100 -0.134 0.000 1.241 167 Y CB 1.732 40.100 38.460 -0.154 0.000 1.235 167 Y HN 0.312 nan 8.280 nan 0.000 0.492 168 P HA -0.151 nan 4.420 nan 0.000 0.226 168 P C 1.047 178.356 177.300 0.015 0.000 1.153 168 P CA 1.558 64.811 63.100 0.256 0.000 0.777 168 P CB 0.072 31.957 31.700 0.310 0.000 0.794 169 A N 1.547 124.313 122.820 -0.090 0.000 1.896 169 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 169 A C 2.361 179.772 177.584 -0.289 0.000 1.206 169 A CA 2.871 54.817 52.037 -0.151 0.000 0.647 169 A CB -1.553 17.362 19.000 -0.142 0.000 0.828 169 A HN 0.110 nan 8.150 nan 0.000 0.455 170 K N -1.249 118.787 120.400 -0.607 0.000 2.189 170 K HA -0.167 4.152 4.320 -0.000 0.000 0.207 170 K C 0.089 176.386 176.600 -0.505 0.000 1.046 170 K CA 1.022 56.854 56.287 -0.759 0.000 0.928 170 K CB -0.608 30.910 32.500 -1.637 0.000 0.720 170 K HN 0.540 nan 8.250 nan 0.000 0.458 171 Y N 1.035 121.220 120.300 -0.193 0.000 2.459 171 Y HA -0.082 4.467 4.550 -0.001 0.000 0.349 171 Y C 1.529 177.374 175.900 -0.092 0.000 1.266 171 Y CA 0.197 58.256 58.100 -0.068 0.000 1.483 171 Y CB 0.197 38.648 38.460 -0.015 0.000 1.362 171 Y HN 0.270 nan 8.280 nan 0.000 0.628 172 D N -2.025 118.447 120.400 0.120 0.000 2.346 172 D HA -0.083 4.557 4.640 -0.000 0.000 0.206 172 D C 1.346 177.610 176.300 -0.061 0.000 1.001 172 D CA 0.975 54.987 54.000 0.021 0.000 0.871 172 D CB -0.644 40.182 40.800 0.043 0.000 0.943 172 D HN 0.393 nan 8.370 nan 0.000 0.518 173 S N -0.457 115.198 115.700 -0.075 0.000 2.558 173 S HA 0.179 4.649 4.470 -0.000 0.000 0.217 173 S C 0.647 174.945 174.600 -0.502 0.000 0.975 173 S CA -0.449 57.549 58.200 -0.337 0.000 0.912 173 S CB -0.136 63.008 63.200 -0.092 0.000 0.776 173 S HN 0.055 nan 8.310 nan 0.000 0.526 174 V N 2.290 122.079 119.914 -0.208 0.000 2.555 174 V HA 0.445 4.565 4.120 -0.000 0.000 0.302 174 V C -0.138 175.884 176.094 -0.120 0.000 1.038 174 V CA -1.052 61.164 62.300 -0.142 0.000 0.887 174 V CB 1.681 33.509 31.823 0.008 0.000 0.991 174 V HN 0.380 nan 8.190 nan 0.000 0.434 175 I N 3.844 124.353 120.570 -0.102 0.000 2.452 175 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 175 I C 0.725 176.818 176.117 -0.040 0.000 1.079 175 I CA 0.104 61.367 61.300 -0.062 0.000 1.387 175 I CB 1.047 39.028 38.000 -0.031 0.000 1.404 175 I HN 0.711 nan 8.210 nan 0.000 0.522 176 A N 7.494 130.284 122.820 -0.051 0.000 2.260 176 A HA 0.580 4.900 4.320 -0.000 0.000 0.312 176 A C -0.302 177.263 177.584 -0.031 0.000 1.321 176 A CA -0.435 51.568 52.037 -0.055 0.000 0.928 176 A CB 0.400 19.341 19.000 -0.098 0.000 1.158 176 A HN 0.495 nan 8.150 nan 0.000 0.542 177 V N 3.023 122.933 119.914 -0.006 0.000 2.439 177 V HA 0.638 4.758 4.120 -0.000 0.000 0.282 177 V C 1.061 177.165 176.094 0.017 0.000 1.039 177 V CA 0.050 62.361 62.300 0.018 0.000 0.913 177 V CB 1.276 33.129 31.823 0.049 0.000 0.983 177 V HN 1.027 nan 8.190 nan 0.000 0.460 178 G N 2.529 111.334 108.800 0.009 0.000 2.552 178 G HA2 0.761 4.721 3.960 -0.000 0.000 0.318 178 G HA3 0.761 4.721 3.960 -0.000 0.000 0.318 178 G C -0.723 174.197 174.900 0.033 0.000 1.240 178 G CA -0.305 44.793 45.100 -0.004 0.000 1.002 178 G HN 1.105 nan 8.290 nan 0.000 0.493 179 A N -0.888 121.940 122.820 0.014 0.000 2.355 179 A HA 0.760 5.080 4.320 -0.000 0.000 0.317 179 A C -0.347 177.215 177.584 -0.036 0.000 1.094 179 A CA -0.453 51.615 52.037 0.051 0.000 0.764 179 A CB 1.614 20.763 19.000 0.249 0.000 1.230 179 A HN 1.898 nan 8.150 nan 0.000 0.448 180 V N 0.057 119.990 119.914 0.032 0.000 3.001 180 V HA 0.803 4.923 4.120 -0.000 0.000 0.314 180 V C -0.336 175.811 176.094 0.089 0.000 1.099 180 V CA -0.806 61.510 62.300 0.027 0.000 0.989 180 V CB 1.711 33.565 31.823 0.053 0.000 1.040 180 V HN 0.950 nan 8.190 nan 0.000 0.434 181 D N 2.036 122.450 120.400 0.022 0.000 2.453 181 D HA 0.225 4.865 4.640 -0.000 0.000 0.282 181 D C 1.353 177.520 176.300 -0.220 0.000 1.222 181 D CA 0.230 54.227 54.000 -0.006 0.000 1.079 181 D CB 0.104 40.868 40.800 -0.060 0.000 1.128 181 D HN 0.763 nan 8.370 nan 0.000 0.568 182 S N -1.746 113.575 115.700 -0.632 0.000 2.527 182 S HA -0.037 4.433 4.470 -0.000 0.000 0.222 182 S C 1.046 175.403 174.600 -0.404 0.000 0.985 182 S CA -0.092 57.479 58.200 -1.049 0.000 0.921 182 S CB -0.473 61.986 63.200 -1.234 0.000 0.772 182 S HN 0.386 nan 8.310 nan 0.000 0.529 183 N N 1.193 119.751 118.700 -0.236 0.000 2.412 183 N HA 0.129 4.868 4.740 -0.000 0.000 0.184 183 N C 0.004 175.467 175.510 -0.078 0.000 1.101 183 N CA 0.609 53.582 53.050 -0.128 0.000 0.881 183 N CB 0.174 38.604 38.487 -0.094 0.000 0.969 183 N HN 0.366 nan 8.380 nan 0.000 0.459 184 S N -0.211 115.449 115.700 -0.066 0.000 3.171 184 S HA -0.148 4.322 4.470 -0.000 0.000 0.279 184 S C -0.251 174.353 174.600 0.007 0.000 1.294 184 S CA 0.299 58.490 58.200 -0.016 0.000 1.077 184 S CB -1.639 61.552 63.200 -0.016 0.000 1.298 184 S HN 0.562 nan 8.310 nan 0.000 0.666 185 N N 0.966 119.663 118.700 -0.005 0.000 2.508 185 N HA 0.371 5.110 4.740 -0.000 0.000 0.285 185 N C -0.060 175.462 175.510 0.021 0.000 1.144 185 N CA -0.820 52.245 53.050 0.026 0.000 0.978 185 N CB 0.553 39.032 38.487 -0.013 0.000 1.180 185 N HN 0.238 nan 8.380 nan 0.000 0.484 186 R N 1.199 121.724 120.500 0.042 0.000 2.491 186 R HA 0.298 4.638 4.340 -0.000 0.000 0.283 186 R C -0.758 175.418 176.300 -0.207 0.000 1.072 186 R CA -0.393 55.643 56.100 -0.107 0.000 1.048 186 R CB 0.432 30.560 30.300 -0.287 0.000 0.983 186 R HN 0.629 nan 8.270 nan 0.000 0.450 187 A N 2.787 125.401 122.820 -0.343 0.000 2.354 187 A HA 0.165 4.485 4.320 -0.000 0.000 0.269 187 A C 1.352 178.539 177.584 -0.662 0.000 1.109 187 A CA 0.034 51.736 52.037 -0.559 0.000 0.800 187 A CB 0.821 19.270 19.000 -0.918 0.000 1.045 187 A HN 1.013 nan 8.150 nan 0.000 0.489 188 S N 1.834 117.268 115.700 -0.444 0.000 2.392 188 S HA -0.282 4.188 4.470 -0.000 0.000 0.232 188 S C 1.444 175.922 174.600 -0.203 0.000 1.041 188 S CA 2.159 60.212 58.200 -0.245 0.000 1.026 188 S CB -0.989 62.158 63.200 -0.088 0.000 0.845 188 S HN 1.166 nan 8.310 nan 0.000 0.465 189 F N 2.099 122.043 119.950 -0.010 0.000 2.325 189 F HA 0.379 4.906 4.527 -0.001 0.000 0.299 189 F C 1.253 177.039 175.800 -0.024 0.000 1.090 189 F CA -0.201 57.792 58.000 -0.011 0.000 1.392 189 F CB -1.367 37.630 39.000 -0.005 0.000 1.053 189 F HN 0.145 nan 8.300 nan 0.000 0.521 190 S N 1.235 116.761 115.700 -0.289 0.000 2.593 190 S HA 0.034 4.504 4.470 -0.000 0.000 0.300 190 S C 0.511 175.066 174.600 -0.076 0.000 1.267 190 S CA -0.330 57.808 58.200 -0.103 0.000 1.065 190 S CB -0.074 62.975 63.200 -0.250 0.000 0.807 190 S HN 0.393 nan 8.310 nan 0.000 0.499 191 S N 2.664 118.333 115.700 -0.052 0.000 2.564 191 S HA 0.365 4.835 4.470 -0.000 0.000 0.278 191 S C -0.151 174.302 174.600 -0.245 0.000 1.333 191 S CA -0.564 57.567 58.200 -0.114 0.000 1.048 191 S CB 0.625 63.766 63.200 -0.099 0.000 0.900 191 S HN 0.767 nan 8.310 nan 0.000 0.505 192 V N 0.928 120.630 119.914 -0.354 0.000 2.513 192 V HA 1.062 5.182 4.120 -0.000 0.000 0.299 192 V C 0.309 175.827 176.094 -0.959 0.000 1.035 192 V CA -0.346 61.486 62.300 -0.780 0.000 0.889 192 V CB 0.914 32.212 31.823 -0.875 0.000 0.988 192 V HN 0.985 nan 8.190 nan 0.000 0.440 193 G N 1.789 109.889 108.800 -1.166 0.000 2.387 193 G HA2 0.616 4.576 3.960 -0.000 0.000 0.294 193 G HA3 0.616 4.576 3.960 -0.000 0.000 0.294 193 G C 0.198 174.869 174.900 -0.382 0.000 1.509 193 G CA -0.090 44.606 45.100 -0.674 0.000 0.806 193 G HN 1.348 nan 8.290 nan 0.000 0.546 194 A N -0.708 122.058 122.820 -0.090 0.000 2.178 194 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 194 A C 1.651 179.202 177.584 -0.055 0.000 1.157 194 A CA 2.162 54.199 52.037 0.000 0.000 0.689 194 A CB -0.173 18.852 19.000 0.042 0.000 0.787 194 A HN 0.593 nan 8.150 nan 0.000 0.465 195 E N -1.162 118.968 120.200 -0.117 0.000 2.460 195 E HA 0.162 4.512 4.350 -0.000 0.000 0.200 195 E C 0.127 176.655 176.600 -0.120 0.000 1.011 195 E CA -0.413 55.918 56.400 -0.115 0.000 0.912 195 E CB 0.089 29.697 29.700 -0.153 0.000 0.953 195 E HN 0.406 nan 8.360 nan 0.000 0.494 196 L N 1.732 122.861 121.223 -0.157 0.000 2.628 196 L HA -0.051 4.289 4.340 -0.000 0.000 0.274 196 L C 1.005 177.834 176.870 -0.069 0.000 1.209 196 L CA 0.968 55.726 54.840 -0.137 0.000 0.930 196 L CB 0.528 42.467 42.059 -0.199 0.000 1.183 196 L HN 0.052 nan 8.230 nan 0.000 0.492 197 E N 3.459 123.632 120.200 -0.044 0.000 2.162 197 E HA 0.164 4.514 4.350 -0.000 0.000 0.193 197 E C -0.127 176.483 176.600 0.016 0.000 0.953 197 E CA 0.794 57.188 56.400 -0.011 0.000 0.849 197 E CB 0.574 30.263 29.700 -0.017 0.000 0.810 197 E HN 0.594 nan 8.360 nan 0.000 0.470 198 V N -2.367 117.558 119.914 0.018 0.000 3.226 198 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 198 V C -1.013 175.104 176.094 0.039 0.000 1.336 198 V CA -1.221 61.103 62.300 0.040 0.000 1.066 198 V CB 1.967 33.817 31.823 0.045 0.000 1.087 198 V HN -0.085 nan 8.190 nan 0.000 0.451 199 M N 1.291 120.923 119.600 0.054 0.000 2.457 199 M HA 0.924 5.404 4.480 -0.000 0.000 0.300 199 M C -0.324 176.002 176.300 0.044 0.000 1.141 199 M CA -0.291 55.039 55.300 0.051 0.000 0.901 199 M CB 1.802 34.451 32.600 0.082 0.000 1.687 199 M HN 1.333 nan 8.290 nan 0.000 0.449 200 A N 3.005 125.841 122.820 0.027 0.000 2.569 200 A HA 0.966 5.286 4.320 -0.000 0.000 0.290 200 A C -2.878 174.647 177.584 -0.099 0.000 1.136 200 A CA -1.611 50.406 52.037 -0.032 0.000 0.710 200 A CB 1.415 20.424 19.000 0.016 0.000 1.303 200 A HN 0.482 nan 8.150 nan 0.000 0.413 201 P HA 0.254 nan 4.420 nan 0.000 0.264 201 P C 0.580 177.830 177.300 -0.083 0.000 1.193 201 P CA 1.102 64.066 63.100 -0.227 0.000 0.763 201 P CB 0.962 32.320 31.700 -0.570 0.000 0.810 202 G N 2.067 110.955 108.800 0.147 0.000 2.512 202 G HA2 0.329 4.289 3.960 -0.000 0.000 0.193 202 G HA3 0.329 4.289 3.960 -0.000 0.000 0.193 202 G C 0.124 175.222 174.900 0.331 0.000 1.278 202 G CA 0.272 45.521 45.100 0.250 0.000 0.722 202 G HN 0.673 nan 8.290 nan 0.000 0.925 203 A N 0.464 123.523 122.820 0.398 0.000 2.331 203 A HA 0.568 4.888 4.320 -0.000 0.000 0.283 203 A C 1.404 179.198 177.584 0.349 0.000 1.142 203 A CA 0.542 52.813 52.037 0.389 0.000 0.812 203 A CB -0.050 19.148 19.000 0.330 0.000 1.074 203 A HN 1.756 nan 8.150 nan 0.000 0.497 204 G N 1.182 110.133 108.800 0.252 0.000 2.393 204 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.299 204 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.299 204 G C 0.009 175.072 174.900 0.272 0.000 0.990 204 G CA 0.380 45.628 45.100 0.246 0.000 1.118 204 G HN 1.265 nan 8.290 nan 0.000 0.513 205 V N 0.946 120.987 119.914 0.213 0.000 2.406 205 V HA 0.410 4.530 4.120 -0.000 0.000 0.272 205 V C 0.268 176.586 176.094 0.373 0.000 1.043 205 V CA -0.892 61.535 62.300 0.212 0.000 0.915 205 V CB 1.090 33.055 31.823 0.235 0.000 0.988 205 V HN 0.383 nan 8.190 nan 0.000 0.466 206 Y N 4.566 124.946 120.300 0.133 0.000 2.323 206 Y HA 0.647 5.197 4.550 -0.000 0.000 0.331 206 Y C 0.379 176.253 175.900 -0.044 0.000 1.092 206 Y CA 0.529 58.702 58.100 0.120 0.000 1.150 206 Y CB 1.585 40.086 38.460 0.068 0.000 1.200 206 Y HN 0.718 nan 8.280 nan 0.000 0.472 207 S N 2.168 117.558 115.700 -0.515 0.000 2.703 207 S HA 0.433 4.903 4.470 -0.000 0.000 0.273 207 S C -0.999 173.324 174.600 -0.462 0.000 1.178 207 S CA -0.358 57.478 58.200 -0.606 0.000 0.838 207 S CB 0.318 62.930 63.200 -0.979 0.000 1.178 207 S HN 0.885 nan 8.310 nan 0.000 0.494 208 T N 0.436 114.809 114.554 -0.303 0.000 2.855 208 T HA 0.455 4.805 4.350 -0.000 0.000 0.314 208 T C -0.905 173.648 174.700 -0.245 0.000 1.077 208 T CA 0.198 62.073 62.100 -0.375 0.000 1.095 208 T CB 0.260 68.687 68.868 -0.734 0.000 0.987 208 T HN 0.619 nan 8.240 nan 0.000 0.546 209 Y N 1.161 121.242 120.300 -0.366 0.000 2.482 209 Y HA 0.412 4.961 4.550 -0.001 0.000 0.334 209 Y C -2.761 173.098 175.900 -0.068 0.000 1.091 209 Y CA -2.460 55.556 58.100 -0.141 0.000 1.027 209 Y CB 1.836 40.263 38.460 -0.055 0.000 1.306 209 Y HN 0.552 nan 8.280 nan 0.000 0.446 210 P HA -0.081 nan 4.420 nan 0.000 0.264 210 P C -0.262 176.949 177.300 -0.149 0.000 1.156 210 P CA 2.248 65.169 63.100 -0.298 0.000 0.756 210 P CB 0.252 31.696 31.700 -0.427 0.000 0.764 211 T N 1.512 116.010 114.554 -0.094 0.000 4.047 211 T HA -0.202 4.148 4.350 -0.000 0.000 0.362 211 T C 0.136 174.754 174.700 -0.137 0.000 0.757 211 T CA 0.764 62.807 62.100 -0.095 0.000 1.975 211 T CB -2.770 66.054 68.868 -0.075 0.000 1.820 211 T HN 0.839 nan 8.240 nan 0.000 0.851 212 N N -0.488 118.070 118.700 -0.235 0.000 2.725 212 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 212 N C -0.001 175.239 175.510 -0.450 0.000 1.031 212 N CA 1.145 53.850 53.050 -0.576 0.000 0.720 212 N CB -0.654 37.574 38.487 -0.432 0.000 0.930 212 N HN 0.797 nan 8.380 nan 0.000 0.543 213 T N -1.178 113.185 114.554 -0.318 0.000 2.696 213 T HA 0.718 5.068 4.350 -0.000 0.000 0.291 213 T C -1.949 172.359 174.700 -0.653 0.000 1.095 213 T CA -0.552 61.334 62.100 -0.355 0.000 1.026 213 T CB 1.008 69.847 68.868 -0.050 0.000 1.390 213 T HN 0.157 nan 8.240 nan 0.000 0.513 214 Y N -0.195 120.132 120.300 0.045 0.000 2.457 214 Y HA 0.790 5.340 4.550 -0.000 0.000 0.343 214 Y C 0.208 175.942 175.900 -0.277 0.000 0.994 214 Y CA -0.952 57.003 58.100 -0.242 0.000 1.031 214 Y CB 2.058 40.127 38.460 -0.652 0.000 1.246 214 Y HN 0.903 nan 8.280 nan 0.000 0.449 215 A N 0.637 123.347 122.820 -0.182 0.000 2.486 215 A HA 0.915 5.235 4.320 -0.000 0.000 0.289 215 A C -0.996 176.645 177.584 0.095 0.000 1.176 215 A CA -0.914 51.051 52.037 -0.120 0.000 0.757 215 A CB 1.412 20.087 19.000 -0.542 0.000 1.337 215 A HN 0.587 nan 8.150 nan 0.000 0.423 216 T N 1.096 115.730 114.554 0.134 0.000 2.770 216 T HA 0.593 4.943 4.350 -0.000 0.000 0.283 216 T C -1.004 173.681 174.700 -0.024 0.000 0.988 216 T CA -0.030 62.190 62.100 0.200 0.000 0.957 216 T CB 0.438 69.451 68.868 0.241 0.000 0.930 216 T HN 0.364 nan 8.240 nan 0.000 0.443 217 L N 3.648 124.803 121.223 -0.112 0.000 2.309 217 L HA 0.664 5.004 4.340 -0.000 0.000 0.261 217 L C -0.405 176.392 176.870 -0.122 0.000 1.021 217 L CA -0.830 53.869 54.840 -0.236 0.000 0.823 217 L CB 2.166 43.901 42.059 -0.539 0.000 1.366 217 L HN 0.479 nan 8.230 nan 0.000 0.423 218 N N 0.063 118.665 118.700 -0.163 0.000 2.292 218 N HA 0.881 5.621 4.740 -0.000 0.000 0.303 218 N C -0.641 174.619 175.510 -0.416 0.000 1.140 218 N CA -0.258 52.665 53.050 -0.212 0.000 0.788 218 N CB 2.217 40.550 38.487 -0.256 0.000 1.361 218 N HN 0.799 nan 8.380 nan 0.000 0.489 219 G N -0.659 107.820 108.800 -0.535 0.000 2.326 219 G HA2 0.138 4.098 3.960 -0.000 0.000 0.478 219 G HA3 0.138 4.098 3.960 -0.000 0.000 0.478 219 G C -0.325 174.593 174.900 0.030 0.000 1.551 219 G CA -0.563 44.257 45.100 -0.466 0.000 0.946 219 G HN 0.669 nan 8.290 nan 0.000 0.671 223 A N -0.345 122.607 122.820 0.221 0.000 1.872 223 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 223 A C 2.139 179.860 177.584 0.229 0.000 1.187 223 A CA 2.339 54.496 52.037 0.199 0.000 0.614 223 A CB -0.968 18.110 19.000 0.131 0.000 0.826 223 A HN 0.472 nan 8.150 nan 0.000 0.442 224 S N 0.306 116.101 115.700 0.158 0.000 2.368 224 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 224 S C -0.272 174.392 174.600 0.106 0.000 1.044 224 S CA 1.899 60.169 58.200 0.116 0.000 1.062 224 S CB -0.955 62.299 63.200 0.089 0.000 0.931 224 S HN 0.490 nan 8.310 nan 0.000 0.440 225 P HA -0.010 nan 4.420 nan 0.000 0.239 225 P C 0.134 177.393 177.300 -0.069 0.000 1.184 225 P CA 1.001 64.096 63.100 -0.009 0.000 0.760 225 P CB -0.336 31.324 31.700 -0.067 0.000 0.884 226 H N -1.251 117.837 119.070 0.030 0.000 2.465 226 H HA 0.048 4.604 4.556 -0.001 0.000 0.289 226 H C 1.918 177.269 175.328 0.037 0.000 1.022 226 H CA 0.844 56.910 56.048 0.029 0.000 1.340 226 H CB -0.121 29.659 29.762 0.031 0.000 1.437 226 H HN -0.112 nan 8.280 nan 0.000 0.539 227 V N 0.131 120.138 119.914 0.155 0.000 2.725 227 V HA -0.027 4.092 4.120 -0.000 0.000 0.247 227 V C 2.364 178.503 176.094 0.075 0.000 1.058 227 V CA 1.221 63.584 62.300 0.104 0.000 1.080 227 V CB -0.418 31.458 31.823 0.088 0.000 0.713 227 V HN 0.502 nan 8.190 nan 0.000 0.465 228 A N 0.714 123.572 122.820 0.064 0.000 1.969 228 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 228 A C 2.333 179.943 177.584 0.044 0.000 1.169 228 A CA 1.750 53.818 52.037 0.052 0.000 0.635 228 A CB -0.893 18.135 19.000 0.046 0.000 0.810 228 A HN 0.508 nan 8.150 nan 0.000 0.445 229 G N -0.733 108.085 108.800 0.030 0.000 2.403 229 G HA2 0.118 4.077 3.960 -0.000 0.000 0.216 229 G HA3 0.118 4.077 3.960 -0.000 0.000 0.216 229 G C 1.634 176.560 174.900 0.044 0.000 1.154 229 G CA 1.083 46.194 45.100 0.019 0.000 0.784 229 G HN 0.719 nan 8.290 nan 0.000 0.538 230 A N 0.998 123.856 122.820 0.062 0.000 1.968 230 A HA 0.427 4.747 4.320 -0.000 0.000 0.217 230 A C 2.716 180.337 177.584 0.061 0.000 1.169 230 A CA 1.800 53.878 52.037 0.069 0.000 0.638 230 A CB -0.499 18.550 19.000 0.081 0.000 0.812 230 A HN 0.613 nan 8.150 nan 0.000 0.446 231 A N 0.055 122.911 122.820 0.060 0.000 1.930 231 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 231 A C 2.471 180.087 177.584 0.052 0.000 1.175 231 A CA 1.847 53.920 52.037 0.059 0.000 0.627 231 A CB -0.923 18.115 19.000 0.063 0.000 0.815 231 A HN 0.964 nan 8.150 nan 0.000 0.443 232 A N -0.057 122.794 122.820 0.051 0.000 1.902 232 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 232 A C 2.175 179.786 177.584 0.045 0.000 1.181 232 A CA 1.561 53.628 52.037 0.050 0.000 0.623 232 A CB -0.616 18.415 19.000 0.051 0.000 0.818 232 A HN 0.480 nan 8.150 nan 0.000 0.443 233 L N -0.595 120.658 121.223 0.049 0.000 2.027 233 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 233 L C 2.525 179.392 176.870 -0.005 0.000 1.074 233 L CA 1.172 56.043 54.840 0.052 0.000 0.745 233 L CB -0.614 41.489 42.059 0.073 0.000 0.898 233 L HN 0.355 nan 8.230 nan 0.000 0.433 234 I N 0.010 120.584 120.570 0.007 0.000 2.163 234 I HA -0.343 3.826 4.170 -0.000 0.000 0.243 234 I C 2.519 178.619 176.117 -0.028 0.000 1.085 234 I CA 1.598 62.897 61.300 -0.001 0.000 1.347 234 I CB -0.309 37.726 38.000 0.058 0.000 1.044 234 I HN 0.255 nan 8.210 nan 0.000 0.408 235 L N 0.482 121.707 121.223 0.003 0.000 2.131 235 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 235 L C 2.808 179.660 176.870 -0.031 0.000 1.092 235 L CA 1.657 56.499 54.840 0.005 0.000 0.759 235 L CB -0.535 41.540 42.059 0.026 0.000 0.903 235 L HN 0.396 nan 8.230 nan 0.000 0.435 236 S N -0.585 115.093 115.700 -0.037 0.000 2.406 236 S HA -0.221 4.249 4.470 -0.000 0.000 0.228 236 S C 1.973 176.482 174.600 -0.152 0.000 1.020 236 S CA 1.059 59.250 58.200 -0.015 0.000 0.965 236 S CB -0.115 63.131 63.200 0.076 0.000 0.798 236 S HN 0.356 nan 8.310 nan 0.000 0.488 237 K N 0.901 121.038 120.400 -0.438 0.000 2.021 237 K HA -0.011 4.308 4.320 -0.000 0.000 0.205 237 K C -0.070 176.029 176.600 -0.835 0.000 1.047 237 K CA 1.076 56.729 56.287 -1.056 0.000 0.943 237 K CB -0.031 31.630 32.500 -1.399 0.000 0.725 237 K HN 0.603 nan 8.250 nan 0.000 0.439 238 H N 0.448 119.395 119.070 -0.205 0.000 2.418 238 H HA 0.174 4.730 4.556 -0.000 0.000 0.238 238 H C -2.042 173.245 175.328 -0.068 0.000 1.403 238 H CA -2.011 53.967 56.048 -0.118 0.000 1.419 238 H CB 1.341 31.042 29.762 -0.101 0.000 1.463 238 H HN 0.185 nan 8.280 nan 0.000 0.515 239 P HA -0.256 nan 4.420 nan 0.000 0.217 239 P C 0.386 177.700 177.300 0.024 0.000 1.158 239 P CA 1.490 64.600 63.100 0.016 0.000 0.887 239 P CB 0.295 32.002 31.700 0.012 0.000 0.792 240 N N -0.746 117.971 118.700 0.028 0.000 2.416 240 N HA 0.110 4.850 4.740 -0.000 0.000 0.215 240 N C -0.011 175.504 175.510 0.008 0.000 1.208 240 N CA -0.056 53.002 53.050 0.014 0.000 0.834 240 N CB -0.950 37.544 38.487 0.011 0.000 1.072 240 N HN 0.123 nan 8.380 nan 0.000 0.472 241 L N 1.456 122.690 121.223 0.019 0.000 2.260 241 L HA 0.300 4.640 4.340 -0.000 0.000 0.289 241 L C 0.231 177.102 176.870 0.001 0.000 1.057 241 L CA -0.529 54.316 54.840 0.009 0.000 0.811 241 L CB 0.573 42.653 42.059 0.034 0.000 1.184 241 L HN 0.300 nan 8.230 nan 0.000 0.429 242 S N 3.330 119.019 115.700 -0.017 0.000 2.576 242 S HA 0.281 4.751 4.470 -0.000 0.000 0.272 242 S C 1.523 176.111 174.600 -0.019 0.000 1.352 242 S CA -0.079 58.100 58.200 -0.035 0.000 1.021 242 S CB 0.948 64.112 63.200 -0.060 0.000 0.887 242 S HN 0.813 nan 8.310 nan 0.000 0.542 243 A N 2.551 125.352 122.820 -0.032 0.000 1.927 243 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 243 A C 2.394 180.034 177.584 0.092 0.000 1.185 243 A CA 2.249 54.310 52.037 0.040 0.000 0.639 243 A CB -1.670 17.353 19.000 0.038 0.000 0.820 243 A HN 0.922 nan 8.150 nan 0.000 0.451 244 S N -0.397 115.303 115.700 0.000 0.000 2.382 244 S HA -0.209 4.260 4.470 -0.000 0.000 0.228 244 S C 2.058 176.693 174.600 0.057 0.000 1.027 244 S CA 1.541 59.779 58.200 0.063 0.000 0.991 244 S CB -0.336 62.852 63.200 -0.019 0.000 0.823 244 S HN 0.737 nan 8.310 nan 0.000 0.469 245 Q N 0.466 120.279 119.800 0.020 0.000 2.046 245 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 245 Q C 2.342 178.358 176.000 0.027 0.000 0.975 245 Q CA 1.319 57.128 55.803 0.010 0.000 0.836 245 Q CB -0.392 28.337 28.738 -0.014 0.000 0.896 245 Q HN 0.352 nan 8.270 nan 0.000 0.428 246 V N 0.925 120.865 119.914 0.043 0.000 2.295 246 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 246 V C 2.330 178.466 176.094 0.070 0.000 1.049 246 V CA 2.078 64.413 62.300 0.058 0.000 1.024 246 V CB -0.568 31.296 31.823 0.068 0.000 0.648 246 V HN 0.312 nan 8.190 nan 0.000 0.447 247 R N 0.270 120.828 120.500 0.095 0.000 2.091 247 R HA -0.236 4.104 4.340 -0.000 0.000 0.238 247 R C 2.205 178.547 176.300 0.071 0.000 1.136 247 R CA 2.254 58.411 56.100 0.096 0.000 0.959 247 R CB -0.364 30.025 30.300 0.148 0.000 0.856 247 R HN 0.618 nan 8.270 nan 0.000 0.437 248 N N 0.217 118.956 118.700 0.064 0.000 2.084 248 N HA -0.143 4.596 4.740 -0.000 0.000 0.190 248 N C 1.525 177.058 175.510 0.039 0.000 1.030 248 N CA 1.534 54.613 53.050 0.047 0.000 0.849 248 N CB 0.064 38.573 38.487 0.036 0.000 1.012 248 N HN 0.176 nan 8.380 nan 0.000 0.423 249 R N -0.246 120.274 120.500 0.034 0.000 2.189 249 R HA 0.047 4.386 4.340 -0.000 0.000 0.223 249 R C 1.976 178.301 176.300 0.042 0.000 1.092 249 R CA 0.606 56.725 56.100 0.031 0.000 0.989 249 R CB -0.163 30.150 30.300 0.022 0.000 0.876 249 R HN 0.299 nan 8.270 nan 0.000 0.457 250 L N 0.089 121.341 121.223 0.049 0.000 2.068 250 L HA -0.133 4.207 4.340 -0.000 0.000 0.204 250 L C 2.455 179.356 176.870 0.052 0.000 1.076 250 L CA 1.471 56.344 54.840 0.054 0.000 0.753 250 L CB -0.420 41.673 42.059 0.057 0.000 0.910 250 L HN 0.285 nan 8.230 nan 0.000 0.439 251 S N -1.202 114.528 115.700 0.050 0.000 2.329 251 S HA -0.146 4.324 4.470 -0.000 0.000 0.215 251 S C 2.108 176.740 174.600 0.054 0.000 1.031 251 S CA 1.086 59.317 58.200 0.052 0.000 0.985 251 S CB -0.639 62.590 63.200 0.048 0.000 0.917 251 S HN 0.249 nan 8.310 nan 0.000 0.441 252 S N 2.212 117.940 115.700 0.047 0.000 2.378 252 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 252 S C 2.263 176.889 174.600 0.044 0.000 1.052 252 S CA 2.197 60.423 58.200 0.042 0.000 1.084 252 S CB -1.240 61.979 63.200 0.031 0.000 0.950 252 S HN 0.933 nan 8.310 nan 0.000 0.440 253 T N 0.254 114.834 114.554 0.043 0.000 3.160 253 T HA 0.448 4.798 4.350 -0.000 0.000 0.257 253 T C 0.581 175.313 174.700 0.052 0.000 1.147 253 T CA 0.433 62.559 62.100 0.044 0.000 1.064 253 T CB -0.420 68.473 68.868 0.041 0.000 0.949 253 T HN 0.402 nan 8.240 nan 0.000 0.526 254 A N 1.694 124.550 122.820 0.059 0.000 2.555 254 A HA 0.370 4.690 4.320 -0.000 0.000 0.233 254 A C 0.661 178.288 177.584 0.072 0.000 1.060 254 A CA 0.013 52.088 52.037 0.063 0.000 0.759 254 A CB -0.285 18.755 19.000 0.066 0.000 0.995 254 A HN 0.414 nan 8.150 nan 0.000 0.506 255 T N 2.930 117.520 114.554 0.060 0.000 2.738 255 T HA 0.247 4.597 4.350 -0.000 0.000 0.293 255 T C -0.123 174.612 174.700 0.059 0.000 0.913 255 T CA 0.506 62.642 62.100 0.060 0.000 1.103 255 T CB -0.406 68.483 68.868 0.036 0.000 0.880 255 T HN 0.431 nan 8.240 nan 0.000 0.526 256 Y N 4.343 124.620 120.300 -0.038 0.000 2.511 256 Y HA 0.175 4.725 4.550 0.000 0.000 0.332 256 Y C 0.610 176.426 175.900 -0.141 0.000 1.177 256 Y CA 0.035 58.091 58.100 -0.074 0.000 1.422 256 Y CB 0.295 38.722 38.460 -0.055 0.000 1.271 256 Y HN 0.616 nan 8.280 nan 0.000 0.550 257 L N 4.351 125.131 121.223 -0.738 0.000 2.730 257 L HA 0.508 4.848 4.340 -0.000 0.000 0.236 257 L C 0.899 177.093 176.870 -1.127 0.000 1.061 257 L CA 0.415 54.800 54.840 -0.758 0.000 0.898 257 L CB 0.452 42.038 42.059 -0.789 0.000 1.270 257 L HN 0.842 nan 8.230 nan 0.000 0.500 258 G N -0.574 107.231 108.800 -1.659 0.000 2.317 258 G HA2 0.092 4.052 3.960 -0.000 0.000 0.293 258 G HA3 0.092 4.052 3.960 -0.000 0.000 0.293 258 G C -1.217 173.407 174.900 -0.460 0.000 1.287 258 G CA -0.199 44.292 45.100 -1.015 0.000 0.850 258 G HN -0.200 nan 8.290 nan 0.000 0.515 259 S N -0.302 115.482 115.700 0.141 0.000 2.953 259 S HA 0.129 4.599 4.470 -0.000 0.000 0.348 259 S C 2.000 176.848 174.600 0.413 0.000 1.215 259 S CA 1.077 59.487 58.200 0.351 0.000 1.019 259 S CB 0.180 63.666 63.200 0.476 0.000 0.726 259 S HN 1.998 nan 8.310 nan 0.000 0.503 260 S N 4.985 120.849 115.700 0.274 0.000 2.469 260 S HA -0.133 4.337 4.470 -0.000 0.000 0.238 260 S C 1.377 176.065 174.600 0.148 0.000 0.998 260 S CA 0.999 59.322 58.200 0.205 0.000 0.957 260 S CB -0.555 62.739 63.200 0.157 0.000 0.764 260 S HN 0.855 nan 8.310 nan 0.000 0.514 261 F N 1.499 121.423 119.950 -0.043 0.000 2.325 261 F HA 0.103 4.630 4.527 -0.001 0.000 0.299 261 F C 1.443 177.001 175.800 -0.403 0.000 1.090 261 F CA 0.701 58.543 58.000 -0.262 0.000 1.392 261 F CB -0.070 38.688 39.000 -0.403 0.000 1.053 261 F HN 0.154 nan 8.300 nan 0.000 0.521 262 Y N -2.598 117.715 120.300 0.022 0.000 2.481 262 Y HA 0.116 4.666 4.550 -0.000 0.000 0.258 262 Y C 0.806 176.333 175.900 -0.622 0.000 1.103 262 Y CA 0.392 58.281 58.100 -0.353 0.000 1.287 262 Y CB -0.171 38.036 38.460 -0.421 0.000 1.108 262 Y HN 0.059 nan 8.280 nan 0.000 0.529 263 Y N -1.622 118.707 120.300 0.050 0.000 2.441 263 Y HA 0.457 5.008 4.550 0.001 0.000 0.266 263 Y C 1.705 177.580 175.900 -0.041 0.000 1.093 263 Y CA -0.061 58.024 58.100 -0.027 0.000 1.246 263 Y CB 0.442 38.851 38.460 -0.085 0.000 1.262 263 Y HN 0.042 nan 8.280 nan 0.000 0.518 264 G N 1.220 110.093 108.800 0.121 0.000 2.514 264 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.265 264 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.265 264 G C 0.853 175.814 174.900 0.102 0.000 1.150 264 G CA 0.299 45.443 45.100 0.073 0.000 0.959 264 G HN 0.093 nan 8.290 nan 0.000 0.556 265 K N 2.519 122.970 120.400 0.084 0.000 2.459 265 K HA 0.372 4.692 4.320 -0.000 0.000 0.193 265 K C 1.373 178.021 176.600 0.080 0.000 1.030 265 K CA 1.596 57.941 56.287 0.096 0.000 1.026 265 K CB -0.229 32.320 32.500 0.081 0.000 0.809 265 K HN 2.079 nan 8.250 nan 0.000 0.504 266 G N 1.010 109.845 108.800 0.059 0.000 2.466 266 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.316 266 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.316 266 G C -1.210 173.719 174.900 0.048 0.000 1.270 266 G CA -0.587 44.521 45.100 0.013 0.000 0.982 266 G HN 0.117 nan 8.290 nan 0.000 0.506 267 L N 1.168 122.408 121.223 0.029 0.000 2.467 267 L HA 0.668 5.008 4.340 -0.000 0.000 0.270 267 L C 1.307 178.206 176.870 0.048 0.000 1.205 267 L CA -0.068 54.797 54.840 0.042 0.000 0.828 267 L CB 0.354 42.431 42.059 0.030 0.000 1.101 267 L HN 0.877 nan 8.230 nan 0.000 0.479 268 I N 0.671 121.273 120.570 0.053 0.000 3.021 268 I HA 0.418 4.588 4.170 -0.000 0.000 0.303 268 I C -0.091 176.062 176.117 0.060 0.000 1.044 268 I CA -0.540 60.796 61.300 0.059 0.000 1.266 268 I CB 0.734 38.775 38.000 0.068 0.000 1.447 268 I HN 0.676 nan 8.210 nan 0.000 0.593 269 N N 2.276 121.013 118.700 0.062 0.000 2.732 269 N HA 0.186 4.926 4.740 -0.000 0.000 0.247 269 N C 0.154 175.703 175.510 0.064 0.000 1.305 269 N CA -0.335 52.751 53.050 0.061 0.000 0.762 269 N CB 1.406 39.926 38.487 0.054 0.000 1.361 269 N HN 0.590 nan 8.380 nan 0.000 0.545 270 V N 1.427 121.384 119.914 0.071 0.000 2.453 270 V HA -0.208 3.911 4.120 -0.000 0.000 0.252 270 V C 2.240 178.377 176.094 0.071 0.000 1.068 270 V CA 2.057 64.400 62.300 0.072 0.000 1.070 270 V CB -0.359 31.512 31.823 0.078 0.000 0.664 270 V HN 0.655 nan 8.190 nan 0.000 0.461 271 E N 0.372 120.615 120.200 0.071 0.000 2.072 271 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 271 E C 2.267 178.907 176.600 0.067 0.000 0.985 271 E CA 1.341 57.785 56.400 0.073 0.000 0.801 271 E CB -0.199 29.542 29.700 0.068 0.000 0.750 271 E HN 0.582 nan 8.360 nan 0.000 0.452 272 A N 1.113 123.968 122.820 0.058 0.000 1.898 272 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 272 A C 2.365 179.980 177.584 0.051 0.000 1.181 272 A CA 1.590 53.658 52.037 0.051 0.000 0.620 272 A CB -0.663 18.364 19.000 0.045 0.000 0.819 272 A HN 0.399 nan 8.150 nan 0.000 0.442 273 A N -0.144 122.710 122.820 0.055 0.000 1.877 273 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 273 A C 2.233 179.858 177.584 0.068 0.000 1.186 273 A CA 1.835 53.905 52.037 0.054 0.000 0.620 273 A CB -0.823 18.211 19.000 0.057 0.000 0.822 273 A HN 1.125 nan 8.150 nan 0.000 0.443 274 A N -0.987 121.883 122.820 0.082 0.000 2.302 274 A HA 0.266 4.586 4.320 -0.000 0.000 0.219 274 A C 1.079 178.779 177.584 0.193 0.000 1.243 274 A CA 0.158 52.267 52.037 0.119 0.000 0.856 274 A CB -0.433 18.578 19.000 0.017 0.000 0.893 274 A HN 0.682 nan 8.150 nan 0.000 0.491 275 Q N 0.000 119.876 119.800 0.127 0.000 2.315 275 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 275 Q CA 0.000 55.868 55.803 0.109 0.000 1.022 275 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481