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 3klc_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKVAYVQMNP QILEPDKNYS KAEKLIKEAS KQGAQLVVLP ELFDTGYNFE DATA SEQUENCE TREEVFEIAQ KIPEGETTTF LMDVARDTGV YIVAGTAEKD GDVLYNSAVV DATA SEQUENCE VGPRGFIGKY RKIHLFYREK FFFEPGDLGF RVFDLGFMKV GVMIXFDWFF DATA SEQUENCE PESARTLALK GADVIAHPAN LVMPYAPRAM PIRALENKVY TVTADRVGEE DATA SEQUENCE RGLKFIGKSL IASPKAEVLS MASETEEEVG VAEIDLSLVR NKRINDLNDI DATA SEQUENCE FKDRREEYYF R 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.058 176.094 -0.060 0.000 1.182 2 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 2 V CB 0.000 31.853 31.823 0.050 0.000 1.184 3 K N 3.598 123.974 120.400 -0.040 0.000 2.292 3 K HA 0.827 5.135 4.320 -0.019 0.000 0.257 3 K C -0.975 175.606 176.600 -0.032 0.000 0.940 3 K CA -0.644 55.609 56.287 -0.057 0.000 0.811 3 K CB 2.313 34.778 32.500 -0.059 0.000 1.120 3 K HN 0.727 nan 8.250 nan 0.000 0.428 4 V N -1.217 118.660 119.914 -0.062 0.000 2.914 4 V HA 0.971 5.080 4.120 -0.019 0.000 0.314 4 V C -0.944 175.106 176.094 -0.074 0.000 1.084 4 V CA -0.768 61.507 62.300 -0.040 0.000 0.963 4 V CB 1.667 33.465 31.823 -0.041 0.000 1.025 4 V HN 0.868 nan 8.190 nan 0.000 0.432 5 A N 3.030 125.813 122.820 -0.062 0.000 2.556 5 A HA 0.946 5.254 4.320 -0.019 0.000 0.294 5 A C -1.194 176.347 177.584 -0.071 0.000 1.091 5 A CA -0.759 51.186 52.037 -0.154 0.000 0.704 5 A CB 1.800 20.718 19.000 -0.138 0.000 1.300 5 A HN 1.794 nan 8.150 nan 0.000 0.406 6 Y N -0.835 119.469 120.300 0.007 0.000 2.487 6 Y HA 0.770 5.307 4.550 -0.020 0.000 0.337 6 Y C -0.614 175.281 175.900 -0.008 0.000 1.076 6 Y CA -1.485 56.616 58.100 0.002 0.000 1.115 6 Y CB 1.469 39.931 38.460 0.004 0.000 1.235 6 Y HN 0.281 nan 8.280 nan 0.000 0.468 7 V N 3.453 123.505 119.914 0.230 0.000 2.328 7 V HA 0.218 4.326 4.120 -0.019 0.000 0.278 7 V C -0.444 175.738 176.094 0.147 0.000 1.021 7 V CA -0.569 61.827 62.300 0.161 0.000 0.838 7 V CB 1.034 32.882 31.823 0.042 0.000 0.999 7 V HN 0.876 nan 8.190 nan 0.000 0.447 8 Q N 6.606 126.507 119.800 0.168 0.000 2.331 8 Q HA 0.752 5.081 4.340 -0.019 0.000 0.257 8 Q C -0.569 175.463 176.000 0.054 0.000 0.957 8 Q CA -0.407 55.427 55.803 0.052 0.000 0.923 8 Q CB 1.128 29.870 28.738 0.005 0.000 1.212 8 Q HN 0.875 nan 8.270 nan 0.000 0.443 9 M N 1.483 121.106 119.600 0.039 0.000 2.664 9 M HA 0.545 5.013 4.480 -0.019 0.000 0.279 9 M C -1.356 174.969 176.300 0.041 0.000 1.275 9 M CA -1.147 54.187 55.300 0.057 0.000 0.829 9 M CB 1.690 34.345 32.600 0.092 0.000 1.727 9 M HN 0.309 nan 8.290 nan 0.000 0.459 10 N N 1.939 120.669 118.700 0.050 0.000 2.817 10 N HA 0.494 5.223 4.740 -0.019 0.000 0.234 10 N C -2.768 172.766 175.510 0.041 0.000 1.066 10 N CA -1.553 51.520 53.050 0.037 0.000 0.926 10 N CB 0.542 39.056 38.487 0.045 0.000 1.176 10 N HN 0.417 nan 8.380 nan 0.000 0.506 11 P HA 0.025 nan 4.420 nan 0.000 0.262 11 P C -0.481 176.825 177.300 0.010 0.000 1.199 11 P CA 0.079 63.197 63.100 0.029 0.000 0.763 11 P CB 0.382 32.092 31.700 0.018 0.000 0.790 12 Q N 3.103 122.901 119.800 -0.003 0.000 2.296 12 Q HA 0.189 4.517 4.340 -0.019 0.000 0.263 12 Q C 0.415 176.405 176.000 -0.016 0.000 1.026 12 Q CA -0.204 55.596 55.803 -0.006 0.000 0.912 12 Q CB 0.349 29.076 28.738 -0.019 0.000 1.198 12 Q HN 0.540 nan 8.270 nan 0.000 0.407 13 I N 3.446 124.019 120.570 0.006 0.000 2.710 13 I HA -0.173 3.985 4.170 -0.019 0.000 0.286 13 I C 0.601 176.736 176.117 0.030 0.000 1.181 13 I CA 0.356 61.667 61.300 0.019 0.000 1.430 13 I CB 0.189 38.191 38.000 0.004 0.000 1.367 13 I HN 0.769 nan 8.210 nan 0.000 0.577 14 L N 5.594 126.854 121.223 0.062 0.000 4.429 14 L HA -0.224 4.105 4.340 -0.019 0.000 0.422 14 L C -0.208 176.631 176.870 -0.052 0.000 1.149 14 L CA 0.458 55.311 54.840 0.021 0.000 0.972 14 L CB -1.891 40.188 42.059 0.033 0.000 2.059 14 L HN 0.723 nan 8.230 nan 0.000 0.870 15 E N -0.605 119.540 120.200 -0.092 0.000 3.568 15 E HA 0.209 4.548 4.350 -0.019 0.000 0.213 15 E C -1.758 174.682 176.600 -0.266 0.000 1.197 15 E CA -1.451 54.866 56.400 -0.139 0.000 1.126 15 E CB 1.020 30.663 29.700 -0.094 0.000 1.285 15 E HN 0.156 nan 8.360 nan 0.000 0.418 16 P HA -0.129 nan 4.420 nan 0.000 0.217 16 P C 0.851 177.469 177.300 -1.137 0.000 1.151 16 P CA 0.867 63.509 63.100 -0.765 0.000 0.828 16 P CB 0.365 31.641 31.700 -0.707 0.000 0.788 17 D N -0.115 119.901 120.400 -0.640 0.000 2.149 17 D HA -0.161 4.467 4.640 -0.019 0.000 0.198 17 D C 1.732 177.879 176.300 -0.255 0.000 0.990 17 D CA 1.146 54.926 54.000 -0.367 0.000 0.839 17 D CB -0.303 40.422 40.800 -0.125 0.000 0.948 17 D HN 0.263 nan 8.370 nan 0.000 0.460 18 K N 0.331 120.597 120.400 -0.224 0.000 2.097 18 K HA -0.063 4.245 4.320 -0.019 0.000 0.205 18 K C 1.749 178.285 176.600 -0.107 0.000 1.050 18 K CA 0.670 56.884 56.287 -0.121 0.000 0.938 18 K CB 0.057 32.502 32.500 -0.093 0.000 0.718 18 K HN 0.079 nan 8.250 nan 0.000 0.442 19 N N 0.070 118.640 118.700 -0.217 0.000 2.250 19 N HA -0.103 4.625 4.740 -0.019 0.000 0.181 19 N C 1.760 177.344 175.510 0.124 0.000 1.017 19 N CA 0.998 54.005 53.050 -0.073 0.000 0.866 19 N CB -0.297 38.078 38.487 -0.187 0.000 0.985 19 N HN 0.161 nan 8.380 nan 0.000 0.429 20 Y N 1.737 121.922 120.300 -0.191 0.000 2.053 20 Y HA -0.175 4.353 4.550 -0.038 0.000 0.277 20 Y C 2.895 178.650 175.900 -0.242 0.000 1.159 20 Y CA 0.604 58.301 58.100 -0.672 0.000 1.125 20 Y CB -1.315 36.493 38.460 -1.087 0.000 0.969 20 Y HN 0.043 nan 8.280 nan 0.000 0.492 21 S N -0.290 115.452 115.700 0.070 0.000 2.365 21 S HA -0.269 4.190 4.470 -0.019 0.000 0.225 21 S C 2.238 176.932 174.600 0.157 0.000 1.039 21 S CA 1.974 60.248 58.200 0.124 0.000 1.033 21 S CB -0.248 62.993 63.200 0.068 0.000 0.887 21 S HN 0.319 nan 8.310 nan 0.000 0.447 22 K N 1.481 121.964 120.400 0.138 0.000 2.057 22 K HA 0.167 4.476 4.320 -0.019 0.000 0.207 22 K C 2.054 178.763 176.600 0.181 0.000 1.049 22 K CA 1.664 58.034 56.287 0.139 0.000 0.931 22 K CB -1.075 31.497 32.500 0.121 0.000 0.714 22 K HN 0.360 nan 8.250 nan 0.000 0.440 23 A N 0.483 123.467 122.820 0.274 0.000 1.930 23 A HA -0.139 4.170 4.320 -0.019 0.000 0.217 23 A C 2.154 179.894 177.584 0.260 0.000 1.175 23 A CA 1.728 53.909 52.037 0.239 0.000 0.627 23 A CB -0.599 18.558 19.000 0.261 0.000 0.815 23 A HN 0.576 nan 8.150 nan 0.000 0.443 24 E N 0.267 120.734 120.200 0.446 0.000 2.038 24 E HA -0.278 4.060 4.350 -0.019 0.000 0.195 24 E C 2.081 178.764 176.600 0.139 0.000 1.000 24 E CA 1.707 58.284 56.400 0.295 0.000 0.803 24 E CB -0.200 29.728 29.700 0.381 0.000 0.750 24 E HN 0.584 nan 8.360 nan 0.000 0.448 25 K N 0.310 120.792 120.400 0.136 0.000 2.059 25 K HA -0.213 4.096 4.320 -0.019 0.000 0.212 25 K C 2.181 178.815 176.600 0.058 0.000 1.050 25 K CA 1.848 58.185 56.287 0.083 0.000 0.927 25 K CB -0.188 32.360 32.500 0.080 0.000 0.714 25 K HN 0.247 nan 8.250 nan 0.000 0.447 26 L N 0.413 121.674 121.223 0.064 0.000 2.127 26 L HA -0.070 4.259 4.340 -0.019 0.000 0.203 26 L C 2.481 179.359 176.870 0.014 0.000 1.080 26 L CA 0.524 55.388 54.840 0.040 0.000 0.768 26 L CB -0.317 41.773 42.059 0.051 0.000 0.924 26 L HN 0.161 nan 8.230 nan 0.000 0.444 27 I N 0.315 120.888 120.570 0.004 0.000 2.118 27 I HA -0.351 3.807 4.170 -0.019 0.000 0.241 27 I C 2.552 178.653 176.117 -0.026 0.000 1.070 27 I CA 1.617 62.901 61.300 -0.028 0.000 1.327 27 I CB -0.340 37.622 38.000 -0.063 0.000 1.034 27 I HN 0.195 nan 8.210 nan 0.000 0.405 28 K N 0.387 120.779 120.400 -0.012 0.000 2.103 28 K HA -0.231 4.077 4.320 -0.019 0.000 0.207 28 K C 2.055 178.647 176.600 -0.013 0.000 1.048 28 K CA 1.564 57.843 56.287 -0.014 0.000 0.930 28 K CB -0.184 32.316 32.500 0.000 0.000 0.716 28 K HN 0.384 nan 8.250 nan 0.000 0.444 29 E N 0.181 120.378 120.200 -0.005 0.000 2.077 29 E HA -0.172 4.167 4.350 -0.019 0.000 0.193 29 E C 2.008 178.594 176.600 -0.025 0.000 0.989 29 E CA 0.995 57.390 56.400 -0.009 0.000 0.800 29 E CB -0.030 29.670 29.700 0.000 0.000 0.746 29 E HN 0.347 nan 8.360 nan 0.000 0.452 30 A N 0.515 123.316 122.820 -0.031 0.000 1.930 30 A HA -0.158 4.150 4.320 -0.019 0.000 0.217 30 A C 2.219 179.777 177.584 -0.044 0.000 1.175 30 A CA 1.544 53.551 52.037 -0.049 0.000 0.627 30 A CB -0.532 18.436 19.000 -0.053 0.000 0.815 30 A HN 0.211 nan 8.150 nan 0.000 0.443 31 S N -0.433 115.245 115.700 -0.037 0.000 2.370 31 S HA -0.220 4.238 4.470 -0.019 0.000 0.226 31 S C 2.088 176.665 174.600 -0.037 0.000 1.033 31 S CA 1.994 60.171 58.200 -0.037 0.000 1.011 31 S CB -0.311 62.865 63.200 -0.040 0.000 0.852 31 S HN 0.611 nan 8.310 nan 0.000 0.457 32 K N 0.155 120.536 120.400 -0.032 0.000 2.211 32 K HA -0.004 4.305 4.320 -0.019 0.000 0.203 32 K C 1.949 178.530 176.600 -0.033 0.000 1.050 32 K CA 1.131 57.401 56.287 -0.029 0.000 0.945 32 K CB -0.066 32.421 32.500 -0.022 0.000 0.732 32 K HN 0.482 nan 8.250 nan 0.000 0.451 33 Q N -1.231 118.546 119.800 -0.038 0.000 2.403 33 Q HA 0.080 4.409 4.340 -0.019 0.000 0.203 33 Q C 0.591 176.562 176.000 -0.048 0.000 0.932 33 Q CA 0.535 56.312 55.803 -0.043 0.000 0.945 33 Q CB 0.924 29.631 28.738 -0.052 0.000 1.045 33 Q HN 0.580 nan 8.270 nan 0.000 0.511 34 G N 0.503 109.274 108.800 -0.047 0.000 2.179 34 G HA2 -0.242 3.707 3.960 -0.019 0.000 0.220 34 G HA3 -0.242 3.707 3.960 -0.019 0.000 0.220 34 G C 0.236 175.105 174.900 -0.052 0.000 0.990 34 G CA -0.217 44.852 45.100 -0.051 0.000 0.646 34 G HN 0.472 nan 8.290 nan 0.000 0.517 35 A N 0.799 123.591 122.820 -0.047 0.000 2.548 35 A HA 0.484 4.792 4.320 -0.019 0.000 0.247 35 A C 1.505 179.088 177.584 -0.003 0.000 1.067 35 A CA 1.326 53.344 52.037 -0.031 0.000 0.757 35 A CB 0.255 19.233 19.000 -0.036 0.000 0.996 35 A HN 0.760 nan 8.150 nan 0.000 0.504 36 Q N 1.813 121.629 119.800 0.027 0.000 2.396 36 Q HA 0.172 4.500 4.340 -0.019 0.000 0.209 36 Q C -0.134 176.026 176.000 0.267 0.000 0.906 36 Q CA 0.202 56.063 55.803 0.096 0.000 0.927 36 Q CB -0.066 28.626 28.738 -0.076 0.000 1.069 36 Q HN 0.577 nan 8.270 nan 0.000 0.523 37 L N 1.175 122.507 121.223 0.181 0.000 2.362 37 L HA 0.561 4.890 4.340 -0.019 0.000 0.275 37 L C -1.471 175.447 176.870 0.080 0.000 0.998 37 L CA -0.878 54.061 54.840 0.164 0.000 0.820 37 L CB 2.320 44.447 42.059 0.114 0.000 1.270 37 L HN -0.170 nan 8.230 nan 0.000 0.415 38 V N 5.435 125.392 119.914 0.070 0.000 2.588 38 V HA 0.640 4.748 4.120 -0.019 0.000 0.304 38 V C -0.745 175.370 176.094 0.034 0.000 1.042 38 V CA -0.642 61.675 62.300 0.028 0.000 0.877 38 V CB 2.122 33.943 31.823 -0.003 0.000 0.996 38 V HN 0.541 nan 8.190 nan 0.000 0.425 39 V N 5.920 125.865 119.914 0.053 0.000 2.540 39 V HA 0.579 4.687 4.120 -0.019 0.000 0.302 39 V C -0.530 175.595 176.094 0.052 0.000 1.035 39 V CA -0.520 61.821 62.300 0.068 0.000 0.873 39 V CB 1.705 33.597 31.823 0.115 0.000 0.992 39 V HN 0.580 nan 8.190 nan 0.000 0.428 40 L N 6.160 127.387 121.223 0.007 0.000 2.298 40 L HA 0.716 5.045 4.340 -0.019 0.000 0.268 40 L C -2.323 174.568 176.870 0.034 0.000 1.010 40 L CA -1.995 52.822 54.840 -0.038 0.000 0.812 40 L CB 1.498 43.403 42.059 -0.258 0.000 1.331 40 L HN 0.393 nan 8.230 nan 0.000 0.450 41 P HA 0.095 nan 4.420 nan 0.000 0.274 41 P C -1.102 176.285 177.300 0.145 0.000 1.260 41 P CA -0.553 62.585 63.100 0.065 0.000 0.793 41 P CB 0.354 32.072 31.700 0.032 0.000 1.048 42 E N 1.344 121.606 120.200 0.103 0.000 2.392 42 E HA 0.033 4.372 4.350 -0.019 0.000 0.264 42 E C -0.175 176.542 176.600 0.195 0.000 1.024 42 E CA -0.304 56.196 56.400 0.167 0.000 0.903 42 E CB -0.326 29.471 29.700 0.162 0.000 0.963 42 E HN 0.322 nan 8.360 nan 0.000 0.432 43 L N 4.658 126.015 121.223 0.225 0.000 3.854 43 L HA -0.277 4.051 4.340 -0.019 0.000 0.460 43 L C 0.770 177.738 176.870 0.164 0.000 1.228 43 L CA 0.321 55.285 54.840 0.206 0.000 0.760 43 L CB -1.907 40.307 42.059 0.259 0.000 1.597 43 L HN 0.675 nan 8.230 nan 0.000 0.852 44 F N 0.043 120.062 119.950 0.114 0.000 2.365 44 F HA -0.092 4.428 4.527 -0.011 0.000 0.300 44 F C 1.884 177.734 175.800 0.084 0.000 1.090 44 F CA 1.369 59.421 58.000 0.086 0.000 1.408 44 F CB -0.193 38.874 39.000 0.111 0.000 1.060 44 F HN 0.390 nan 8.300 nan 0.000 0.534 45 D N 0.078 119.941 120.400 -0.896 0.000 2.201 45 D HA -0.090 4.539 4.640 -0.019 0.000 0.209 45 D C 1.910 177.990 176.300 -0.366 0.000 0.961 45 D CA 1.705 55.176 54.000 -0.881 0.000 0.861 45 D CB -1.389 38.976 40.800 -0.725 0.000 0.997 45 D HN 0.437 nan 8.370 nan 0.000 0.486 46 T N -3.519 110.957 114.554 -0.130 0.000 3.037 46 T HA 0.440 4.778 4.350 -0.019 0.000 0.251 46 T C 1.289 176.074 174.700 0.142 0.000 1.079 46 T CA 0.367 62.504 62.100 0.062 0.000 1.067 46 T CB -0.048 68.964 68.868 0.240 0.000 0.948 46 T HN 0.517 nan 8.240 nan 0.000 0.496 47 G N 0.777 109.617 108.800 0.067 0.000 2.741 47 G HA2 -0.207 3.742 3.960 -0.019 0.000 0.222 47 G HA3 -0.207 3.742 3.960 -0.019 0.000 0.222 47 G C -0.138 174.704 174.900 -0.096 0.000 1.364 47 G CA 0.155 45.257 45.100 0.004 0.000 0.866 47 G HN 0.462 nan 8.290 nan 0.000 0.555 48 Y N 0.186 120.225 120.300 -0.434 0.000 2.784 48 Y HA 0.387 4.926 4.550 -0.019 0.000 0.267 48 Y C 1.635 177.132 175.900 -0.671 0.000 1.117 48 Y CA 0.708 58.582 58.100 -0.378 0.000 1.231 48 Y CB 0.444 38.918 38.460 0.025 0.000 1.441 48 Y HN 0.529 nan 8.280 nan 0.000 0.469 49 N N 1.823 120.379 118.700 -0.240 0.000 3.245 49 N HA 0.116 4.845 4.740 -0.019 0.000 0.296 49 N C -1.603 173.773 175.510 -0.224 0.000 1.254 49 N CA -0.024 52.988 53.050 -0.064 0.000 1.190 49 N CB -1.012 37.588 38.487 0.189 0.000 1.460 49 N HN 0.054 nan 8.380 nan 0.000 0.538 50 F N -0.153 119.735 119.950 -0.102 0.000 2.380 50 F HA 0.221 4.738 4.527 -0.015 0.000 0.325 50 F C 1.824 177.539 175.800 -0.141 0.000 1.136 50 F CA -0.688 57.122 58.000 -0.318 0.000 1.171 50 F CB 0.821 39.285 39.000 -0.893 0.000 1.230 50 F HN 0.217 nan 8.300 nan 0.000 0.554 51 E N 0.433 120.696 120.200 0.105 0.000 2.162 51 E HA 0.013 4.352 4.350 -0.019 0.000 0.193 51 E C 0.357 177.081 176.600 0.206 0.000 0.953 51 E CA 0.903 57.409 56.400 0.178 0.000 0.849 51 E CB -0.162 29.598 29.700 0.100 0.000 0.810 51 E HN 0.616 nan 8.360 nan 0.000 0.470 52 T N -2.506 112.069 114.554 0.035 0.000 2.932 52 T HA 0.456 4.794 4.350 -0.019 0.000 0.289 52 T C 0.785 175.391 174.700 -0.156 0.000 1.039 52 T CA -0.699 61.429 62.100 0.047 0.000 1.024 52 T CB 1.830 70.692 68.868 -0.010 0.000 1.090 52 T HN 0.062 nan 8.240 nan 0.000 0.496 53 R N 0.049 120.562 120.500 0.021 0.000 2.115 53 R HA -0.056 4.273 4.340 -0.019 0.000 0.230 53 R C 1.801 177.998 176.300 -0.172 0.000 1.111 53 R CA 1.320 57.361 56.100 -0.098 0.000 0.976 53 R CB -0.184 30.139 30.300 0.039 0.000 0.870 53 R HN 0.773 nan 8.270 nan 0.000 0.445 54 E N 0.558 120.691 120.200 -0.111 0.000 2.058 54 E HA -0.238 4.101 4.350 -0.019 0.000 0.194 54 E C 1.719 178.280 176.600 -0.064 0.000 0.997 54 E CA 1.947 58.308 56.400 -0.065 0.000 0.801 54 E CB -0.028 29.638 29.700 -0.056 0.000 0.746 54 E HN 0.568 nan 8.360 nan 0.000 0.450 55 E N 0.165 120.291 120.200 -0.123 0.000 2.153 55 E HA -0.156 4.182 4.350 -0.019 0.000 0.194 55 E C 2.122 178.591 176.600 -0.219 0.000 0.988 55 E CA 1.289 57.617 56.400 -0.119 0.000 0.811 55 E CB -0.225 29.433 29.700 -0.070 0.000 0.746 55 E HN 0.203 nan 8.360 nan 0.000 0.466 56 V N -0.022 119.611 119.914 -0.469 0.000 2.446 56 V HA -0.096 4.013 4.120 -0.019 0.000 0.244 56 V C 1.914 177.802 176.094 -0.344 0.000 1.039 56 V CA 1.178 63.066 62.300 -0.687 0.000 1.045 56 V CB -0.394 30.386 31.823 -1.738 0.000 0.681 56 V HN 0.370 nan 8.190 nan 0.000 0.459 57 F N 1.578 121.310 119.950 -0.363 0.000 2.126 57 F HA -0.177 4.351 4.527 0.002 0.000 0.299 57 F C 2.293 178.005 175.800 -0.147 0.000 1.096 57 F CA 2.452 60.320 58.000 -0.220 0.000 1.255 57 F CB -0.260 38.629 39.000 -0.185 0.000 0.997 57 F HN 0.265 nan 8.300 nan 0.000 0.479 58 E N 0.179 120.389 120.200 0.017 0.000 2.147 58 E HA -0.258 4.080 4.350 -0.019 0.000 0.199 58 E C 2.022 178.537 176.600 -0.142 0.000 1.005 58 E CA 1.949 58.332 56.400 -0.029 0.000 0.810 58 E CB -0.362 29.334 29.700 -0.006 0.000 0.736 58 E HN 0.751 nan 8.360 nan 0.000 0.460 59 I N -3.603 116.868 120.570 -0.165 0.000 4.139 59 I HA 0.327 4.485 4.170 -0.019 0.000 0.335 59 I C 0.739 176.762 176.117 -0.156 0.000 1.327 59 I CA -0.462 60.754 61.300 -0.140 0.000 1.112 59 I CB 0.462 38.399 38.000 -0.106 0.000 1.058 59 I HN -0.204 nan 8.210 nan 0.000 0.396 60 A N 1.940 124.627 122.820 -0.221 0.000 2.445 60 A HA 0.425 4.734 4.320 -0.019 0.000 0.242 60 A C -0.078 177.414 177.584 -0.155 0.000 1.075 60 A CA 0.041 51.979 52.037 -0.166 0.000 0.777 60 A CB 0.293 19.189 19.000 -0.173 0.000 1.013 60 A HN 0.441 nan 8.150 nan 0.000 0.493 61 Q N 1.093 120.855 119.800 -0.064 0.000 2.266 61 Q HA 0.332 4.660 4.340 -0.019 0.000 0.261 61 Q C -0.524 175.460 176.000 -0.027 0.000 0.985 61 Q CA -0.775 55.005 55.803 -0.040 0.000 0.873 61 Q CB 1.585 30.335 28.738 0.020 0.000 1.306 61 Q HN 0.616 nan 8.270 nan 0.000 0.447 62 K N 1.538 121.913 120.400 -0.041 0.000 2.258 62 K HA 0.399 4.708 4.320 -0.019 0.000 0.264 62 K C 0.065 176.636 176.600 -0.048 0.000 1.007 62 K CA -0.163 56.103 56.287 -0.035 0.000 0.941 62 K CB 0.553 33.025 32.500 -0.047 0.000 0.966 62 K HN 0.526 nan 8.250 nan 0.000 0.480 63 I N 3.940 124.469 120.570 -0.068 0.000 2.433 63 I HA 0.191 4.349 4.170 -0.019 0.000 0.292 63 I C -1.451 174.485 176.117 -0.302 0.000 1.001 63 I CA -1.774 59.422 61.300 -0.172 0.000 1.119 63 I CB 2.249 40.199 38.000 -0.083 0.000 1.289 63 I HN 0.410 nan 8.210 nan 0.000 0.438 64 P HA 0.041 nan 4.420 nan 0.000 0.267 64 P C 0.513 177.634 177.300 -0.299 0.000 1.289 64 P CA 0.338 63.040 63.100 -0.663 0.000 0.866 64 P CB 0.349 31.287 31.700 -1.269 0.000 1.309 65 E N 0.402 120.484 120.200 -0.196 0.000 2.447 65 E HA 0.064 4.403 4.350 -0.019 0.000 0.195 65 E C 0.881 177.441 176.600 -0.067 0.000 1.028 65 E CA 0.170 56.503 56.400 -0.111 0.000 0.876 65 E CB -0.523 29.125 29.700 -0.086 0.000 0.885 65 E HN 0.031 nan 8.360 nan 0.000 0.500 66 G N 1.259 110.022 108.800 -0.061 0.000 2.616 66 G HA2 0.031 3.980 3.960 -0.019 0.000 0.268 66 G HA3 0.031 3.980 3.960 -0.019 0.000 0.268 66 G C 0.476 175.376 174.900 -0.001 0.000 1.213 66 G CA -0.317 44.768 45.100 -0.026 0.000 0.926 66 G HN 0.077 nan 8.290 nan 0.000 0.523 67 E N -0.590 119.626 120.200 0.026 0.000 2.160 67 E HA -0.140 4.199 4.350 -0.019 0.000 0.195 67 E C 2.516 179.103 176.600 -0.023 0.000 0.991 67 E CA 1.609 58.029 56.400 0.033 0.000 0.810 67 E CB -0.122 29.646 29.700 0.114 0.000 0.742 67 E HN 0.442 nan 8.360 nan 0.000 0.466 68 T N 0.592 115.196 114.554 0.084 0.000 2.732 68 T HA -0.103 4.236 4.350 -0.019 0.000 0.261 68 T C 2.084 176.898 174.700 0.189 0.000 1.040 68 T CA 1.640 63.830 62.100 0.150 0.000 1.145 68 T CB -0.361 68.662 68.868 0.258 0.000 0.866 68 T HN 0.172 nan 8.240 nan 0.000 0.427 69 T N 2.139 116.765 114.554 0.119 0.000 2.788 69 T HA -0.123 4.216 4.350 -0.019 0.000 0.268 69 T C 2.442 177.162 174.700 0.033 0.000 1.044 69 T CA 1.792 63.944 62.100 0.087 0.000 1.139 69 T CB -0.646 68.222 68.868 0.001 0.000 0.867 69 T HN 0.678 nan 8.240 nan 0.000 0.454 70 T N 0.458 115.018 114.554 0.011 0.000 2.942 70 T HA -0.011 4.327 4.350 -0.019 0.000 0.265 70 T C 1.755 176.443 174.700 -0.020 0.000 1.062 70 T CA 0.517 62.610 62.100 -0.011 0.000 1.139 70 T CB -0.692 68.168 68.868 -0.012 0.000 0.883 70 T HN 0.339 nan 8.240 nan 0.000 0.468 71 F N 2.453 122.301 119.950 -0.170 0.000 2.102 71 F HA 0.122 4.638 4.527 -0.018 0.000 0.298 71 F C 1.858 177.590 175.800 -0.113 0.000 1.105 71 F CA 0.959 58.827 58.000 -0.220 0.000 1.239 71 F CB -0.614 38.053 39.000 -0.555 0.000 0.991 71 F HN 0.078 nan 8.300 nan 0.000 0.474 72 L N -0.316 120.654 121.223 -0.423 0.000 2.093 72 L HA -0.224 4.104 4.340 -0.019 0.000 0.208 72 L C 2.599 179.284 176.870 -0.308 0.000 1.085 72 L CA 1.478 56.042 54.840 -0.460 0.000 0.755 72 L CB -0.631 41.371 42.059 -0.095 0.000 0.904 72 L HN 0.263 nan 8.230 nan 0.000 0.435 73 M N -0.511 118.987 119.600 -0.171 0.000 2.117 73 M HA -0.214 4.255 4.480 -0.019 0.000 0.262 73 M C 1.771 177.976 176.300 -0.158 0.000 1.065 73 M CA 1.583 56.811 55.300 -0.121 0.000 1.114 73 M CB -0.371 32.202 32.600 -0.045 0.000 1.361 73 M HN 0.160 nan 8.290 nan 0.000 0.408 74 D N -0.047 120.244 120.400 -0.181 0.000 2.092 74 D HA -0.142 4.486 4.640 -0.019 0.000 0.193 74 D C 2.042 178.223 176.300 -0.197 0.000 0.994 74 D CA 1.433 55.340 54.000 -0.155 0.000 0.828 74 D CB -0.460 40.271 40.800 -0.115 0.000 0.963 74 D HN 0.156 nan 8.370 nan 0.000 0.450 75 V N 1.191 120.904 119.914 -0.335 0.000 2.343 75 V HA -0.224 3.884 4.120 -0.019 0.000 0.247 75 V C 2.487 178.449 176.094 -0.221 0.000 1.051 75 V CA 1.840 63.955 62.300 -0.309 0.000 1.036 75 V CB -1.025 30.508 31.823 -0.484 0.000 0.654 75 V HN 0.185 nan 8.190 nan 0.000 0.451 76 A N 0.059 122.742 122.820 -0.228 0.000 1.898 76 A HA -0.220 4.088 4.320 -0.019 0.000 0.216 76 A C 2.457 179.930 177.584 -0.186 0.000 1.181 76 A CA 1.896 53.810 52.037 -0.205 0.000 0.620 76 A CB -0.589 18.279 19.000 -0.219 0.000 0.819 76 A HN 0.454 nan 8.150 nan 0.000 0.442 77 R N -0.455 119.949 120.500 -0.159 0.000 2.083 77 R HA -0.191 4.138 4.340 -0.019 0.000 0.237 77 R C 1.271 177.508 176.300 -0.106 0.000 1.137 77 R CA 2.034 58.060 56.100 -0.124 0.000 0.951 77 R CB -0.305 29.938 30.300 -0.096 0.000 0.851 77 R HN 0.451 nan 8.270 nan 0.000 0.434 78 D N -1.136 119.202 120.400 -0.104 0.000 2.194 78 D HA -0.079 4.550 4.640 -0.019 0.000 0.204 78 D C 1.746 178.000 176.300 -0.076 0.000 0.964 78 D CA 1.809 55.762 54.000 -0.078 0.000 0.846 78 D CB 0.039 40.798 40.800 -0.070 0.000 0.962 78 D HN 0.443 nan 8.370 nan 0.000 0.490 79 T N -3.738 110.761 114.554 -0.093 0.000 3.037 79 T HA 0.303 4.641 4.350 -0.019 0.000 0.251 79 T C 1.661 176.309 174.700 -0.088 0.000 1.079 79 T CA 0.617 62.668 62.100 -0.081 0.000 1.067 79 T CB 0.495 69.315 68.868 -0.081 0.000 0.948 79 T HN 0.150 nan 8.240 nan 0.000 0.496 80 G N 1.398 110.129 108.800 -0.115 0.000 2.176 80 G HA2 -0.179 3.769 3.960 -0.019 0.000 0.252 80 G HA3 -0.179 3.769 3.960 -0.019 0.000 0.252 80 G C 0.114 174.937 174.900 -0.128 0.000 1.024 80 G CA 0.308 45.331 45.100 -0.128 0.000 0.755 80 G HN 1.492 nan 8.290 nan 0.000 0.507 81 V N -3.352 116.482 119.914 -0.134 0.000 2.994 81 V HA 0.894 5.003 4.120 -0.019 0.000 0.318 81 V C 0.183 176.193 176.094 -0.140 0.000 1.085 81 V CA -2.221 60.056 62.300 -0.039 0.000 0.998 81 V CB 1.362 33.183 31.823 -0.004 0.000 1.063 81 V HN 0.248 nan 8.190 nan 0.000 0.447 82 Y N 1.552 121.873 120.300 0.036 0.000 2.352 82 Y HA 0.764 5.303 4.550 -0.018 0.000 0.326 82 Y C 0.277 176.170 175.900 -0.011 0.000 1.166 82 Y CA -0.590 57.525 58.100 0.025 0.000 1.182 82 Y CB 1.659 40.169 38.460 0.085 0.000 1.216 82 Y HN 0.520 nan 8.280 nan 0.000 0.474 83 I N 2.690 123.311 120.570 0.086 0.000 2.569 83 I HA 0.376 4.535 4.170 -0.019 0.000 0.290 83 I C -1.360 174.767 176.117 0.016 0.000 1.088 83 I CA -0.984 60.326 61.300 0.017 0.000 1.047 83 I CB 2.008 39.972 38.000 -0.059 0.000 1.237 83 I HN 0.207 nan 8.210 nan 0.000 0.421 84 V N 4.931 124.862 119.914 0.028 0.000 2.384 84 V HA 0.819 4.927 4.120 -0.019 0.000 0.287 84 V C -0.049 176.079 176.094 0.057 0.000 1.020 84 V CA -0.356 61.970 62.300 0.043 0.000 0.850 84 V CB 1.463 33.329 31.823 0.072 0.000 0.987 84 V HN 0.840 nan 8.190 nan 0.000 0.436 85 A N 3.537 126.416 122.820 0.098 0.000 2.455 85 A HA 0.821 5.130 4.320 -0.019 0.000 0.300 85 A C 0.104 177.853 177.584 0.274 0.000 1.040 85 A CA -0.205 51.909 52.037 0.128 0.000 0.697 85 A CB 1.574 20.573 19.000 -0.003 0.000 1.265 85 A HN 1.044 nan 8.150 nan 0.000 0.407 86 G N 0.571 109.561 108.800 0.315 0.000 2.378 86 G HA2 0.501 4.450 3.960 -0.019 0.000 0.255 86 G HA3 0.501 4.450 3.960 -0.019 0.000 0.255 86 G C -0.066 175.077 174.900 0.405 0.000 1.270 86 G CA 0.662 45.957 45.100 0.325 0.000 0.876 86 G HN 1.079 nan 8.290 nan 0.000 0.521 87 T N 0.092 114.814 114.554 0.279 0.000 2.956 87 T HA 0.580 4.919 4.350 -0.019 0.000 0.312 87 T C -0.068 174.731 174.700 0.164 0.000 1.151 87 T CA 0.010 62.240 62.100 0.217 0.000 1.024 87 T CB 1.228 70.245 68.868 0.248 0.000 1.140 87 T HN 1.107 nan 8.240 nan 0.000 0.473 88 A N 3.325 126.242 122.820 0.162 0.000 2.444 88 A HA 0.435 4.744 4.320 -0.019 0.000 0.273 88 A C 0.298 177.988 177.584 0.176 0.000 1.136 88 A CA -0.203 51.972 52.037 0.229 0.000 0.799 88 A CB -0.143 19.028 19.000 0.286 0.000 1.081 88 A HN 0.808 nan 8.150 nan 0.000 0.509 89 E N 3.027 123.357 120.200 0.216 0.000 2.081 89 E HA 0.213 4.552 4.350 -0.019 0.000 0.281 89 E C -0.192 176.514 176.600 0.176 0.000 0.986 89 E CA -0.507 56.006 56.400 0.187 0.000 0.796 89 E CB 0.460 30.298 29.700 0.230 0.000 1.085 89 E HN 0.593 nan 8.360 nan 0.000 0.398 90 K N 4.300 124.731 120.400 0.052 0.000 2.312 90 K HA 0.049 4.358 4.320 -0.019 0.000 0.287 90 K C -1.045 175.594 176.600 0.065 0.000 1.062 90 K CA -0.261 56.014 56.287 -0.021 0.000 0.934 90 K CB 0.654 33.020 32.500 -0.224 0.000 1.027 90 K HN 0.331 nan 8.250 nan 0.000 0.478 91 D N 4.165 124.650 120.400 0.142 0.000 2.389 91 D HA 0.320 4.949 4.640 -0.019 0.000 0.256 91 D C 0.496 176.887 176.300 0.151 0.000 1.239 91 D CA 0.669 54.772 54.000 0.170 0.000 0.925 91 D CB 0.777 41.768 40.800 0.318 0.000 1.145 91 D HN 0.826 nan 8.370 nan 0.000 0.542 92 G N 4.275 113.141 108.800 0.110 0.000 2.565 92 G HA2 -0.351 3.597 3.960 -0.019 0.000 0.295 92 G HA3 -0.351 3.597 3.960 -0.019 0.000 0.295 92 G C 0.745 175.765 174.900 0.200 0.000 1.165 92 G CA 0.458 45.629 45.100 0.118 0.000 0.977 92 G HN 0.513 nan 8.290 nan 0.000 0.546 93 D N 0.237 120.739 120.400 0.171 0.000 2.348 93 D HA 0.308 4.936 4.640 -0.019 0.000 0.211 93 D C 0.863 177.277 176.300 0.190 0.000 0.998 93 D CA 0.686 54.786 54.000 0.166 0.000 0.873 93 D CB 0.723 41.530 40.800 0.012 0.000 0.925 93 D HN 0.257 nan 8.370 nan 0.000 0.524 94 V N 1.238 121.249 119.914 0.163 0.000 2.581 94 V HA 0.353 4.461 4.120 -0.019 0.000 0.303 94 V C -0.222 175.884 176.094 0.019 0.000 1.041 94 V CA -0.730 61.581 62.300 0.018 0.000 0.907 94 V CB 2.582 34.351 31.823 -0.090 0.000 0.994 94 V HN -0.092 nan 8.190 nan 0.000 0.442 95 L N 4.686 125.883 121.223 -0.043 0.000 2.317 95 L HA 0.587 4.916 4.340 -0.019 0.000 0.281 95 L C -1.310 175.558 176.870 -0.005 0.000 1.024 95 L CA -0.539 54.340 54.840 0.065 0.000 0.810 95 L CB 1.587 43.718 42.059 0.120 0.000 1.240 95 L HN 0.534 nan 8.230 nan 0.000 0.427 96 Y N 0.814 121.322 120.300 0.346 0.000 2.509 96 Y HA 0.311 4.847 4.550 -0.022 0.000 0.341 96 Y C 0.296 176.208 175.900 0.021 0.000 1.038 96 Y CA -0.872 57.361 58.100 0.221 0.000 1.089 96 Y CB 1.450 39.951 38.460 0.068 0.000 1.241 96 Y HN 0.433 nan 8.280 nan 0.000 0.468 97 N N 1.460 120.059 118.700 -0.168 0.000 2.500 97 N HA 0.266 4.995 4.740 -0.019 0.000 0.236 97 N C -1.340 174.126 175.510 -0.072 0.000 1.022 97 N CA 0.179 52.950 53.050 -0.465 0.000 0.935 97 N CB 0.508 38.593 38.487 -0.669 0.000 1.147 97 N HN 0.610 nan 8.380 nan 0.000 0.512 98 S N 0.875 116.595 115.700 0.033 0.000 2.689 98 S HA 0.880 5.338 4.470 -0.019 0.000 0.306 98 S C -0.819 173.891 174.600 0.184 0.000 1.104 98 S CA -0.752 57.499 58.200 0.086 0.000 0.973 98 S CB 1.710 64.972 63.200 0.102 0.000 1.121 98 S HN 0.638 nan 8.310 nan 0.000 0.523 99 A N 1.297 124.263 122.820 0.242 0.000 2.343 99 A HA 0.706 5.015 4.320 -0.019 0.000 0.308 99 A C -0.375 177.345 177.584 0.227 0.000 1.092 99 A CA -0.766 51.438 52.037 0.278 0.000 0.751 99 A CB 0.647 19.867 19.000 0.366 0.000 1.203 99 A HN 0.912 nan 8.150 nan 0.000 0.452 100 V N 0.888 120.926 119.914 0.206 0.000 2.644 100 V HA 0.814 4.922 4.120 -0.019 0.000 0.295 100 V C -0.183 175.930 176.094 0.031 0.000 1.053 100 V CA -0.627 61.780 62.300 0.177 0.000 0.987 100 V CB 1.205 33.192 31.823 0.273 0.000 1.006 100 V HN 0.601 nan 8.190 nan 0.000 0.472 101 V N 5.201 125.009 119.914 -0.176 0.000 2.448 101 V HA 0.748 4.857 4.120 -0.019 0.000 0.295 101 V C 0.080 176.037 176.094 -0.228 0.000 1.025 101 V CA -0.101 62.025 62.300 -0.290 0.000 0.859 101 V CB 1.344 32.741 31.823 -0.710 0.000 0.988 101 V HN 1.163 nan 8.190 nan 0.000 0.431 102 V N 1.909 121.770 119.914 -0.088 0.000 3.078 102 V HA 1.126 5.234 4.120 -0.019 0.000 0.311 102 V C -0.033 176.009 176.094 -0.087 0.000 1.138 102 V CA -0.131 62.132 62.300 -0.063 0.000 1.007 102 V CB 1.855 33.676 31.823 -0.002 0.000 1.045 102 V HN 1.013 nan 8.190 nan 0.000 0.432 103 G N 0.859 109.550 108.800 -0.181 0.000 2.766 103 G HA2 0.716 4.664 3.960 -0.019 0.000 0.288 103 G HA3 0.716 4.664 3.960 -0.019 0.000 0.288 103 G C -2.662 171.987 174.900 -0.417 0.000 1.408 103 G CA -1.183 43.589 45.100 -0.546 0.000 0.852 103 G HN 0.521 nan 8.290 nan 0.000 0.487 104 P HA -0.025 nan 4.420 nan 0.000 0.221 104 P C 1.506 178.710 177.300 -0.160 0.000 1.145 104 P CA 0.765 63.697 63.100 -0.280 0.000 0.795 104 P CB 0.259 31.800 31.700 -0.265 0.000 0.775 105 R N -1.349 119.071 120.500 -0.133 0.000 2.300 105 R HA 0.326 4.655 4.340 -0.019 0.000 0.199 105 R C 1.202 177.487 176.300 -0.025 0.000 0.920 105 R CA 0.764 56.834 56.100 -0.051 0.000 1.046 105 R CB 0.076 30.371 30.300 -0.008 0.000 0.984 105 R HN 0.240 nan 8.270 nan 0.000 0.493 106 G N 1.006 109.782 108.800 -0.041 0.000 2.250 106 G HA2 -0.219 3.729 3.960 -0.019 0.000 0.196 106 G HA3 -0.219 3.729 3.960 -0.019 0.000 0.196 106 G C -1.248 173.690 174.900 0.064 0.000 1.308 106 G CA -0.674 44.437 45.100 0.018 0.000 1.207 106 G HN 0.120 nan 8.290 nan 0.000 0.505 107 F N 1.905 121.834 119.950 -0.036 0.000 2.456 107 F HA 0.706 5.227 4.527 -0.010 0.000 0.358 107 F C 1.372 177.163 175.800 -0.016 0.000 1.095 107 F CA -0.265 57.717 58.000 -0.031 0.000 1.216 107 F CB 0.494 39.483 39.000 -0.017 0.000 1.125 107 F HN 0.390 nan 8.300 nan 0.000 0.549 108 I N 3.367 123.485 120.570 -0.753 0.000 3.194 108 I HA 0.374 4.532 4.170 -0.019 0.000 0.271 108 I C 1.087 176.664 176.117 -0.901 0.000 1.150 108 I CA 0.464 61.410 61.300 -0.590 0.000 1.440 108 I CB 0.061 37.866 38.000 -0.324 0.000 1.276 108 I HN 0.734 nan 8.210 nan 0.000 0.457 109 G N 1.342 109.286 108.800 -1.427 0.000 2.322 109 G HA2 0.359 4.308 3.960 -0.019 0.000 0.295 109 G HA3 0.359 4.308 3.960 -0.019 0.000 0.295 109 G C -1.836 172.740 174.900 -0.540 0.000 1.369 109 G CA -0.649 43.901 45.100 -0.917 0.000 0.821 109 G HN 0.118 nan 8.290 nan 0.000 0.536 110 K N -1.486 118.934 120.400 0.033 0.000 2.509 110 K HA 0.776 5.084 4.320 -0.019 0.000 0.266 110 K C -2.029 174.802 176.600 0.384 0.000 0.987 110 K CA -1.130 55.279 56.287 0.203 0.000 0.868 110 K CB 2.778 35.447 32.500 0.283 0.000 1.421 110 K HN 0.940 nan 8.250 nan 0.000 0.444 111 Y N 0.666 121.098 120.300 0.220 0.000 2.442 111 Y HA 0.493 5.032 4.550 -0.018 0.000 0.344 111 Y C -1.486 174.479 175.900 0.107 0.000 0.976 111 Y CA -0.849 57.372 58.100 0.202 0.000 1.040 111 Y CB 2.250 40.886 38.460 0.294 0.000 1.228 111 Y HN 0.656 nan 8.280 nan 0.000 0.451 112 R N 4.579 124.528 120.500 -0.919 0.000 2.295 112 R HA 0.294 4.622 4.340 -0.019 0.000 0.324 112 R C -0.822 174.860 176.300 -1.030 0.000 0.968 112 R CA -1.088 54.577 56.100 -0.725 0.000 0.837 112 R CB 1.429 31.419 30.300 -0.515 0.000 1.133 112 R HN 0.637 nan 8.270 nan 0.000 0.450 113 K N 3.984 124.095 120.400 -0.482 0.000 2.437 113 K HA -0.079 4.230 4.320 -0.019 0.000 0.277 113 K C 0.907 177.475 176.600 -0.054 0.000 1.073 113 K CA 0.027 56.278 56.287 -0.061 0.000 1.105 113 K CB 0.436 33.041 32.500 0.175 0.000 0.881 113 K HN 0.535 nan 8.250 nan 0.000 0.475 114 I N 3.331 123.896 120.570 -0.009 0.000 2.286 114 I HA -0.152 4.006 4.170 -0.019 0.000 0.245 114 I C 0.430 176.415 176.117 -0.220 0.000 1.104 114 I CA 1.164 62.315 61.300 -0.249 0.000 1.397 114 I CB -0.677 37.009 38.000 -0.522 0.000 1.072 114 I HN 0.614 nan 8.210 nan 0.000 0.417 115 H N 1.095 120.266 119.070 0.167 0.000 2.691 115 H HA 0.456 5.001 4.556 -0.019 0.000 0.281 115 H C -0.165 175.447 175.328 0.473 0.000 1.121 115 H CA -0.425 55.737 56.048 0.191 0.000 1.254 115 H CB 0.588 30.357 29.762 0.012 0.000 1.390 115 H HN 0.004 nan 8.280 nan 0.000 0.491 116 L N 2.741 124.226 121.223 0.436 0.000 2.439 116 L HA 0.170 4.499 4.340 -0.019 0.000 0.269 116 L C -0.173 176.981 176.870 0.473 0.000 1.179 116 L CA -0.175 54.910 54.840 0.408 0.000 0.828 116 L CB 0.562 42.764 42.059 0.239 0.000 1.106 116 L HN 0.501 nan 8.230 nan 0.000 0.467 117 F N 2.874 122.947 119.950 0.205 0.000 2.449 117 F HA 0.360 4.875 4.527 -0.021 0.000 0.342 117 F C 0.241 176.078 175.800 0.063 0.000 1.127 117 F CA -0.226 57.738 58.000 -0.059 0.000 0.975 117 F CB 0.582 39.483 39.000 -0.164 0.000 1.146 117 F HN 0.465 nan 8.300 nan 0.000 0.444 118 Y N 3.573 123.302 120.300 -0.952 0.000 2.887 118 Y HA -0.431 4.107 4.550 -0.020 0.000 0.467 118 Y C 1.497 177.011 175.900 -0.644 0.000 1.191 118 Y CA 1.618 59.161 58.100 -0.928 0.000 2.537 118 Y CB -0.662 37.057 38.460 -1.234 0.000 1.225 118 Y HN 0.682 nan 8.280 nan 0.000 0.630 119 R N 0.959 121.092 120.500 -0.611 0.000 2.316 119 R HA -0.047 4.282 4.340 -0.019 0.000 0.202 119 R C 1.727 177.700 176.300 -0.546 0.000 1.029 119 R CA 1.004 56.599 56.100 -0.842 0.000 1.018 119 R CB -0.270 29.900 30.300 -0.216 0.000 0.888 119 R HN 0.593 nan 8.270 nan 0.000 0.471 120 E N 0.982 121.113 120.200 -0.115 0.000 2.153 120 E HA -0.194 4.145 4.350 -0.019 0.000 0.194 120 E C 1.365 177.981 176.600 0.027 0.000 0.988 120 E CA 1.050 57.597 56.400 0.244 0.000 0.811 120 E CB 0.099 30.043 29.700 0.406 0.000 0.746 120 E HN 0.306 nan 8.360 nan 0.000 0.466 121 K N 0.073 120.320 120.400 -0.255 0.000 2.281 121 K HA -0.136 4.172 4.320 -0.019 0.000 0.203 121 K C 1.591 178.000 176.600 -0.319 0.000 1.046 121 K CA 0.919 57.044 56.287 -0.269 0.000 0.938 121 K CB -0.118 32.170 32.500 -0.353 0.000 0.737 121 K HN 0.118 nan 8.250 nan 0.000 0.458 122 F N -0.391 119.241 119.950 -0.530 0.000 2.325 122 F HA -0.023 4.491 4.527 -0.021 0.000 0.299 122 F C 1.529 176.872 175.800 -0.763 0.000 1.090 122 F CA 0.730 58.256 58.000 -0.790 0.000 1.392 122 F CB -0.301 37.984 39.000 -1.192 0.000 1.053 122 F HN -0.066 nan 8.300 nan 0.000 0.521 123 F N -2.967 116.942 119.950 -0.069 0.000 2.711 123 F HA 0.285 4.803 4.527 -0.015 0.000 0.296 123 F C 0.184 175.656 175.800 -0.547 0.000 1.096 123 F CA -0.826 56.935 58.000 -0.398 0.000 1.280 123 F CB -0.404 38.166 39.000 -0.717 0.000 1.060 123 F HN -0.373 nan 8.300 nan 0.000 0.608 124 F N 1.064 121.090 119.950 0.127 0.000 2.522 124 F HA 0.469 4.982 4.527 -0.023 0.000 0.324 124 F C 0.382 176.155 175.800 -0.045 0.000 1.077 124 F CA -1.589 56.434 58.000 0.039 0.000 0.944 124 F CB 0.867 39.936 39.000 0.115 0.000 1.175 124 F HN -0.296 nan 8.300 nan 0.000 0.468 125 E N 2.552 122.777 120.200 0.041 0.000 2.331 125 E HA 0.263 4.601 4.350 -0.019 0.000 0.272 125 E C -2.447 174.227 176.600 0.124 0.000 1.036 125 E CA -2.116 54.261 56.400 -0.040 0.000 0.864 125 E CB 0.312 29.821 29.700 -0.319 0.000 1.035 125 E HN 0.178 nan 8.360 nan 0.000 0.408 126 P HA 0.033 nan 4.420 nan 0.000 0.269 126 P C 0.161 177.542 177.300 0.136 0.000 1.209 126 P CA 0.030 63.192 63.100 0.103 0.000 0.776 126 P CB 0.505 32.226 31.700 0.035 0.000 0.876 127 G N 1.869 110.686 108.800 0.027 0.000 2.491 127 G HA2 0.212 4.160 3.960 -0.019 0.000 0.238 127 G HA3 0.212 4.160 3.960 -0.019 0.000 0.238 127 G C 0.003 174.813 174.900 -0.150 0.000 1.277 127 G CA -0.282 44.750 45.100 -0.114 0.000 0.851 127 G HN 0.605 nan 8.290 nan 0.000 0.573 128 D N 0.304 120.586 120.400 -0.198 0.000 2.594 128 D HA 0.001 4.630 4.640 -0.019 0.000 0.256 128 D C 1.230 177.435 176.300 -0.158 0.000 1.393 128 D CA -0.221 53.694 54.000 -0.141 0.000 0.797 128 D CB -0.295 40.472 40.800 -0.055 0.000 1.110 128 D HN 0.356 nan 8.370 nan 0.000 0.495 129 L N 0.137 121.239 121.223 -0.202 0.000 2.693 129 L HA 0.443 4.771 4.340 -0.019 0.000 0.235 129 L C 1.189 178.001 176.870 -0.096 0.000 1.127 129 L CA 0.293 55.056 54.840 -0.128 0.000 0.914 129 L CB 0.042 42.034 42.059 -0.113 0.000 1.193 129 L HN 0.298 nan 8.230 nan 0.000 0.502 130 G N 0.754 109.452 108.800 -0.171 0.000 2.752 130 G HA2 -0.302 3.646 3.960 -0.019 0.000 0.234 130 G HA3 -0.302 3.646 3.960 -0.019 0.000 0.234 130 G C -0.500 174.320 174.900 -0.134 0.000 1.367 130 G CA -0.594 44.382 45.100 -0.208 0.000 0.879 130 G HN 0.056 nan 8.290 nan 0.000 0.563 131 F N 1.442 121.471 119.950 0.131 0.000 2.404 131 F HA 0.552 5.067 4.527 -0.019 0.000 0.358 131 F C 1.438 177.208 175.800 -0.050 0.000 1.120 131 F CA -0.291 57.746 58.000 0.061 0.000 1.144 131 F CB 1.048 40.039 39.000 -0.015 0.000 1.133 131 F HN 0.297 nan 8.300 nan 0.000 0.495 132 R N 2.220 122.756 120.500 0.061 0.000 2.664 132 R HA 0.738 5.067 4.340 -0.019 0.000 0.286 132 R C -1.329 174.688 176.300 -0.472 0.000 0.967 132 R CA -1.101 54.841 56.100 -0.264 0.000 0.933 132 R CB 2.442 32.471 30.300 -0.451 0.000 1.146 132 R HN 0.328 nan 8.270 nan 0.000 0.468 133 V N 3.618 123.219 119.914 -0.521 0.000 2.448 133 V HA 0.419 4.528 4.120 -0.019 0.000 0.295 133 V C -0.972 174.800 176.094 -0.537 0.000 1.025 133 V CA -0.643 61.421 62.300 -0.393 0.000 0.859 133 V CB 1.288 33.008 31.823 -0.173 0.000 0.988 133 V HN 0.518 nan 8.190 nan 0.000 0.431 134 F N 2.477 122.399 119.950 -0.046 0.000 2.411 134 F HA 0.434 4.951 4.527 -0.017 0.000 0.352 134 F C 0.326 176.057 175.800 -0.116 0.000 1.123 134 F CA -0.762 57.196 58.000 -0.070 0.000 1.044 134 F CB 1.209 40.167 39.000 -0.069 0.000 1.135 134 F HN 0.385 nan 8.300 nan 0.000 0.461 135 D N 4.264 124.684 120.400 0.033 0.000 2.347 135 D HA 0.231 4.859 4.640 -0.019 0.000 0.235 135 D C 0.426 176.670 176.300 -0.093 0.000 1.149 135 D CA -0.035 53.929 54.000 -0.061 0.000 0.850 135 D CB 0.966 41.737 40.800 -0.047 0.000 1.061 135 D HN 0.548 nan 8.370 nan 0.000 0.487 136 L N 3.106 124.168 121.223 -0.268 0.000 2.629 136 L HA 0.258 4.587 4.340 -0.019 0.000 0.230 136 L C 1.863 178.571 176.870 -0.270 0.000 1.151 136 L CA 0.127 54.733 54.840 -0.390 0.000 0.924 136 L CB -0.362 41.125 42.059 -0.953 0.000 1.137 136 L HN 0.708 nan 8.230 nan 0.000 0.457 137 G N 2.079 110.779 108.800 -0.167 0.000 4.655 137 G HA2 -0.464 3.485 3.960 -0.019 0.000 0.220 137 G HA3 -0.464 3.485 3.960 -0.019 0.000 0.220 137 G C 0.741 175.610 174.900 -0.052 0.000 1.403 137 G CA 0.803 45.877 45.100 -0.043 0.000 0.931 137 G HN 0.407 nan 8.290 nan 0.000 0.654 138 F N 1.796 121.685 119.950 -0.102 0.000 2.407 138 F HA 0.580 5.095 4.527 -0.020 0.000 0.299 138 F C 1.113 176.854 175.800 -0.098 0.000 1.097 138 F CA 1.064 59.009 58.000 -0.092 0.000 1.422 138 F CB -0.230 38.713 39.000 -0.095 0.000 1.067 138 F HN 0.632 nan 8.300 nan 0.000 0.539 139 M N -0.995 118.134 119.600 -0.786 0.000 2.682 139 M HA 0.508 4.977 4.480 -0.019 0.000 0.272 139 M C -1.487 174.568 176.300 -0.409 0.000 1.232 139 M CA -1.000 53.996 55.300 -0.506 0.000 0.849 139 M CB 2.253 34.541 32.600 -0.520 0.000 1.695 139 M HN -0.261 nan 8.290 nan 0.000 0.481 140 K N 1.396 121.663 120.400 -0.221 0.000 2.235 140 K HA 0.705 5.014 4.320 -0.019 0.000 0.266 140 K C -1.563 174.979 176.600 -0.096 0.000 0.980 140 K CA -0.780 55.422 56.287 -0.141 0.000 0.849 140 K CB 2.430 34.879 32.500 -0.085 0.000 1.098 140 K HN 0.544 nan 8.250 nan 0.000 0.445 141 V N 2.693 122.582 119.914 -0.042 0.000 2.357 141 V HA 0.326 4.435 4.120 -0.019 0.000 0.284 141 V C 0.474 176.632 176.094 0.106 0.000 1.018 141 V CA -0.883 61.435 62.300 0.029 0.000 0.841 141 V CB 1.448 33.292 31.823 0.035 0.000 0.991 141 V HN 0.924 nan 8.190 nan 0.000 0.437 142 G N 3.685 112.515 108.800 0.050 0.000 2.476 142 G HA2 0.544 4.492 3.960 -0.019 0.000 0.269 142 G HA3 0.544 4.492 3.960 -0.019 0.000 0.269 142 G C -0.769 174.181 174.900 0.082 0.000 1.195 142 G CA -0.247 44.870 45.100 0.029 0.000 0.843 142 G HN 0.576 nan 8.290 nan 0.000 0.545 143 V N 2.764 122.711 119.914 0.055 0.000 2.588 143 V HA 0.712 4.820 4.120 -0.019 0.000 0.304 143 V C 0.201 176.100 176.094 -0.326 0.000 1.042 143 V CA -0.601 61.710 62.300 0.017 0.000 0.877 143 V CB 1.334 33.294 31.823 0.227 0.000 0.996 143 V HN 1.022 nan 8.190 nan 0.000 0.425 144 M N 4.172 123.683 119.600 -0.148 0.000 2.664 144 M HA 0.822 5.291 4.480 -0.019 0.000 0.279 144 M C -1.875 174.655 176.300 0.384 0.000 1.275 144 M CA -0.624 54.601 55.300 -0.125 0.000 0.829 144 M CB 2.616 35.205 32.600 -0.019 0.000 1.727 144 M HN 0.394 nan 8.290 nan 0.000 0.459 148 D N 2.057 122.680 120.400 0.373 0.000 2.172 148 D HA -0.256 4.373 4.640 -0.019 0.000 0.196 148 D C 2.349 178.657 176.300 0.014 0.000 0.999 148 D CA 2.091 56.271 54.000 0.301 0.000 0.856 148 D CB -0.812 40.294 40.800 0.511 0.000 0.934 148 D HN 0.682 nan 8.370 nan 0.000 0.453 149 W N 0.649 121.970 121.300 0.035 0.000 2.325 149 W HA -0.257 4.390 4.660 -0.021 0.000 0.299 149 W C 1.863 178.298 176.519 -0.140 0.000 1.215 149 W CA 0.247 57.521 57.345 -0.117 0.000 1.244 149 W CB -1.392 28.062 29.460 -0.010 0.000 1.140 149 W HN -0.060 nan 8.180 nan 0.000 0.523 150 F N 1.383 120.350 119.950 -1.639 0.000 2.171 150 F HA 0.001 4.517 4.527 -0.019 0.000 0.300 150 F C 0.668 175.718 175.800 -1.250 0.000 1.090 150 F CA 0.988 57.820 58.000 -1.946 0.000 1.293 150 F CB -0.571 37.063 39.000 -2.278 0.000 1.013 150 F HN -0.334 nan 8.300 nan 0.000 0.486 151 F N 2.217 121.768 119.950 -0.665 0.000 2.375 151 F HA 0.275 4.791 4.527 -0.019 0.000 0.362 151 F C -1.401 174.181 175.800 -0.364 0.000 1.129 151 F CA -2.645 55.056 58.000 -0.500 0.000 1.154 151 F CB 0.014 38.634 39.000 -0.634 0.000 1.205 151 F HN -0.168 nan 8.300 nan 0.000 0.513 152 P HA -0.192 nan 4.420 nan 0.000 0.221 152 P C 0.957 178.180 177.300 -0.128 0.000 1.145 152 P CA 1.301 64.306 63.100 -0.159 0.000 0.795 152 P CB 0.252 31.856 31.700 -0.160 0.000 0.775 153 E N -0.140 120.015 120.200 -0.075 0.000 2.171 153 E HA -0.143 4.196 4.350 -0.019 0.000 0.197 153 E C 2.132 178.611 176.600 -0.203 0.000 0.997 153 E CA 1.540 57.900 56.400 -0.066 0.000 0.810 153 E CB -0.761 28.964 29.700 0.041 0.000 0.738 153 E HN 0.281 nan 8.360 nan 0.000 0.467 154 S N 0.653 116.170 115.700 -0.305 0.000 2.343 154 S HA -0.189 4.270 4.470 -0.019 0.000 0.219 154 S C 2.188 176.340 174.600 -0.747 0.000 1.033 154 S CA 1.062 58.726 58.200 -0.894 0.000 1.014 154 S CB -0.575 62.290 63.200 -0.558 0.000 0.915 154 S HN 0.441 nan 8.310 nan 0.000 0.435 155 A N 2.003 124.588 122.820 -0.392 0.000 1.908 155 A HA -0.160 4.148 4.320 -0.019 0.000 0.218 155 A C 2.095 179.566 177.584 -0.189 0.000 1.181 155 A CA 2.038 53.922 52.037 -0.256 0.000 0.627 155 A CB -0.633 18.271 19.000 -0.160 0.000 0.818 155 A HN 0.338 nan 8.150 nan 0.000 0.445 156 R N -0.171 120.228 120.500 -0.169 0.000 2.094 156 R HA -0.115 4.214 4.340 -0.019 0.000 0.239 156 R C 2.168 178.385 176.300 -0.139 0.000 1.137 156 R CA 2.690 58.722 56.100 -0.113 0.000 0.943 156 R CB -1.457 28.781 30.300 -0.103 0.000 0.850 156 R HN 0.469 nan 8.270 nan 0.000 0.433 157 T N 1.420 115.866 114.554 -0.180 0.000 2.665 157 T HA -0.148 4.190 4.350 -0.019 0.000 0.268 157 T C 1.819 176.457 174.700 -0.103 0.000 1.035 157 T CA 1.748 63.776 62.100 -0.120 0.000 1.151 157 T CB -0.307 68.539 68.868 -0.036 0.000 0.862 157 T HN 0.152 nan 8.240 nan 0.000 0.438 158 L N 0.742 121.866 121.223 -0.165 0.000 1.989 158 L HA -0.160 4.169 4.340 -0.019 0.000 0.211 158 L C 3.105 179.957 176.870 -0.029 0.000 1.071 158 L CA 1.500 56.281 54.840 -0.098 0.000 0.749 158 L CB -0.780 41.190 42.059 -0.148 0.000 0.890 158 L HN 0.266 nan 8.230 nan 0.000 0.431 159 A N -0.167 122.657 122.820 0.007 0.000 1.933 159 A HA -0.159 4.150 4.320 -0.019 0.000 0.218 159 A C 2.235 179.973 177.584 0.257 0.000 1.175 159 A CA 1.405 53.538 52.037 0.160 0.000 0.628 159 A CB -0.692 18.462 19.000 0.255 0.000 0.814 159 A HN 0.383 nan 8.150 nan 0.000 0.444 160 L N -1.163 120.051 121.223 -0.015 0.000 2.275 160 L HA -0.069 4.259 4.340 -0.019 0.000 0.215 160 L C 1.821 178.648 176.870 -0.073 0.000 1.119 160 L CA 1.022 55.694 54.840 -0.280 0.000 0.790 160 L CB -0.149 41.668 42.059 -0.404 0.000 0.919 160 L HN 0.294 nan 8.230 nan 0.000 0.443 161 K N -0.164 120.222 120.400 -0.023 0.000 2.469 161 K HA 0.162 4.470 4.320 -0.019 0.000 0.201 161 K C 0.951 177.554 176.600 0.006 0.000 1.028 161 K CA 0.494 56.769 56.287 -0.020 0.000 1.170 161 K CB 0.380 32.856 32.500 -0.040 0.000 0.874 161 K HN 0.317 nan 8.250 nan 0.000 0.507 162 G N 1.080 109.920 108.800 0.067 0.000 2.136 162 G HA2 -0.301 3.647 3.960 -0.019 0.000 0.242 162 G HA3 -0.301 3.647 3.960 -0.019 0.000 0.242 162 G C 0.200 175.118 174.900 0.029 0.000 0.989 162 G CA 0.033 45.172 45.100 0.065 0.000 0.682 162 G HN 0.439 nan 8.290 nan 0.000 0.522 163 A N 0.054 122.889 122.820 0.025 0.000 2.546 163 A HA 0.462 4.770 4.320 -0.019 0.000 0.243 163 A C 1.293 178.891 177.584 0.023 0.000 1.063 163 A CA 1.071 53.112 52.037 0.007 0.000 0.757 163 A CB 0.290 19.292 19.000 0.003 0.000 0.991 163 A HN 0.269 nan 8.150 nan 0.000 0.503 164 D N 0.972 121.379 120.400 0.011 0.000 2.162 164 D HA 0.075 4.703 4.640 -0.019 0.000 0.205 164 D C 0.213 176.576 176.300 0.105 0.000 0.964 164 D CA 1.323 55.351 54.000 0.047 0.000 0.847 164 D CB 0.126 40.933 40.800 0.012 0.000 0.988 164 D HN 0.279 nan 8.370 nan 0.000 0.480 165 V N 1.623 121.573 119.914 0.061 0.000 2.656 165 V HA 0.331 4.439 4.120 -0.019 0.000 0.307 165 V C -0.083 176.051 176.094 0.066 0.000 1.051 165 V CA -0.755 61.600 62.300 0.093 0.000 0.893 165 V CB 2.687 34.542 31.823 0.054 0.000 0.999 165 V HN -0.081 nan 8.190 nan 0.000 0.426 166 I N 3.970 124.585 120.570 0.075 0.000 2.301 166 I HA 0.535 4.693 4.170 -0.019 0.000 0.292 166 I C 0.697 176.878 176.117 0.107 0.000 1.046 166 I CA -0.177 61.158 61.300 0.057 0.000 1.282 166 I CB 1.332 39.334 38.000 0.003 0.000 1.409 166 I HN 0.724 nan 8.210 nan 0.000 0.484 167 A N 6.554 129.445 122.820 0.119 0.000 2.328 167 A HA 0.284 4.593 4.320 -0.019 0.000 0.284 167 A C -0.243 177.477 177.584 0.228 0.000 1.160 167 A CA -0.156 51.976 52.037 0.158 0.000 0.818 167 A CB 0.035 19.116 19.000 0.135 0.000 1.087 167 A HN 0.871 nan 8.150 nan 0.000 0.504 168 H N 3.849 122.984 119.070 0.107 0.000 2.488 168 H HA 0.313 4.858 4.556 -0.019 0.000 0.237 168 H C -3.013 172.394 175.328 0.132 0.000 1.395 168 H CA -1.881 54.241 56.048 0.124 0.000 1.491 168 H CB 0.940 30.769 29.762 0.112 0.000 1.567 168 H HN 0.395 nan 8.280 nan 0.000 0.508 169 P HA 0.128 nan 4.420 nan 0.000 0.265 169 P C -0.994 176.260 177.300 -0.077 0.000 1.193 169 P CA 0.282 63.403 63.100 0.035 0.000 0.765 169 P CB 1.103 32.894 31.700 0.153 0.000 0.823 170 A N 3.485 126.227 122.820 -0.131 0.000 2.572 170 A HA 0.581 4.890 4.320 -0.019 0.000 0.295 170 A C -1.005 176.516 177.584 -0.104 0.000 1.072 170 A CA -0.665 51.290 52.037 -0.138 0.000 0.691 170 A CB 1.212 20.021 19.000 -0.318 0.000 1.291 170 A HN 0.564 nan 8.150 nan 0.000 0.404 171 N N 1.202 119.850 118.700 -0.087 0.000 2.790 171 N HA 0.374 5.102 4.740 -0.019 0.000 0.256 171 N C -1.308 174.187 175.510 -0.025 0.000 1.409 171 N CA -0.288 52.601 53.050 -0.269 0.000 0.799 171 N CB 0.978 39.074 38.487 -0.651 0.000 1.170 171 N HN 0.532 nan 8.380 nan 0.000 0.507 172 L N 1.475 122.719 121.223 0.034 0.000 2.367 172 L HA 0.202 4.530 4.340 -0.019 0.000 0.275 172 L C 1.573 178.498 176.870 0.092 0.000 1.129 172 L CA -0.323 54.548 54.840 0.051 0.000 0.839 172 L CB 1.019 43.062 42.059 -0.026 0.000 1.133 172 L HN 0.333 nan 8.230 nan 0.000 0.453 173 V N -0.189 119.731 119.914 0.009 0.000 3.307 173 V HA 0.230 4.339 4.120 -0.019 0.000 0.244 173 V C 0.908 176.953 176.094 -0.082 0.000 1.196 173 V CA -0.095 62.167 62.300 -0.063 0.000 1.132 173 V CB 0.122 31.898 31.823 -0.079 0.000 0.875 173 V HN 0.625 nan 8.190 nan 0.000 0.468 174 M N 1.837 121.403 119.600 -0.058 0.000 2.291 174 M HA 0.410 4.879 4.480 -0.019 0.000 0.324 174 M C -1.799 174.392 176.300 -0.182 0.000 1.148 174 M CA -1.419 53.826 55.300 -0.092 0.000 1.104 174 M CB 1.252 33.903 32.600 0.085 0.000 1.483 174 M HN -0.002 nan 8.290 nan 0.000 0.467 175 P HA 0.072 nan 4.420 nan 0.000 0.262 175 P C 0.173 177.271 177.300 -0.337 0.000 1.304 175 P CA 0.718 63.603 63.100 -0.359 0.000 0.859 175 P CB 0.018 31.496 31.700 -0.370 0.000 1.310 176 Y N 0.546 120.820 120.300 -0.044 0.000 2.365 176 Y HA 0.166 4.704 4.550 -0.020 0.000 0.293 176 Y C 2.731 178.309 175.900 -0.536 0.000 1.119 176 Y CA 0.743 58.772 58.100 -0.119 0.000 1.203 176 Y CB -1.514 37.068 38.460 0.203 0.000 1.026 176 Y HN -0.052 nan 8.280 nan 0.000 0.549 177 A N 0.882 123.230 122.820 -0.785 0.000 1.908 177 A HA -0.144 4.164 4.320 -0.019 0.000 0.218 177 A C -0.141 177.071 177.584 -0.620 0.000 1.181 177 A CA 1.667 52.874 52.037 -1.383 0.000 0.627 177 A CB -1.773 16.337 19.000 -1.483 0.000 0.818 177 A HN 0.271 nan 8.150 nan 0.000 0.445 178 P HA -0.128 nan 4.420 nan 0.000 0.218 178 P C 1.392 178.593 177.300 -0.166 0.000 1.149 178 P CA 1.174 64.143 63.100 -0.218 0.000 0.817 178 P CB -0.118 31.483 31.700 -0.165 0.000 0.785 179 R N -0.482 119.924 120.500 -0.157 0.000 2.092 179 R HA 0.004 4.332 4.340 -0.019 0.000 0.231 179 R C 2.236 178.475 176.300 -0.102 0.000 1.119 179 R CA 1.534 57.578 56.100 -0.094 0.000 0.970 179 R CB -0.902 29.382 30.300 -0.028 0.000 0.864 179 R HN 0.151 nan 8.270 nan 0.000 0.440 180 A N 0.614 123.329 122.820 -0.175 0.000 1.970 180 A HA -0.045 4.263 4.320 -0.019 0.000 0.216 180 A C 2.033 179.572 177.584 -0.076 0.000 1.170 180 A CA 0.710 52.689 52.037 -0.096 0.000 0.645 180 A CB -0.126 18.849 19.000 -0.042 0.000 0.816 180 A HN 0.062 nan 8.150 nan 0.000 0.447 181 M N -0.304 119.220 119.600 -0.127 0.000 2.106 181 M HA -0.103 4.366 4.480 -0.019 0.000 0.259 181 M C -0.473 175.802 176.300 -0.043 0.000 1.068 181 M CA 1.570 56.832 55.300 -0.063 0.000 1.100 181 M CB -2.471 30.099 32.600 -0.050 0.000 1.351 181 M HN 0.121 nan 8.290 nan 0.000 0.404 182 P HA -0.127 nan 4.420 nan 0.000 0.217 182 P C 1.669 178.938 177.300 -0.051 0.000 1.148 182 P CA 1.086 64.160 63.100 -0.044 0.000 0.828 182 P CB -0.150 31.526 31.700 -0.040 0.000 0.783 183 I N -1.199 119.342 120.570 -0.049 0.000 2.286 183 I HA -0.121 4.038 4.170 -0.019 0.000 0.245 183 I C 2.274 178.359 176.117 -0.052 0.000 1.104 183 I CA 1.312 62.581 61.300 -0.050 0.000 1.397 183 I CB -1.398 36.574 38.000 -0.048 0.000 1.072 183 I HN -0.027 nan 8.210 nan 0.000 0.417 184 R N 1.320 121.792 120.500 -0.046 0.000 2.113 184 R HA -0.173 4.155 4.340 -0.019 0.000 0.244 184 R C 2.270 178.536 176.300 -0.056 0.000 1.142 184 R CA 1.779 57.849 56.100 -0.050 0.000 0.953 184 R CB -1.099 29.175 30.300 -0.044 0.000 0.860 184 R HN 0.420 nan 8.270 nan 0.000 0.438 185 A N 1.120 123.904 122.820 -0.060 0.000 1.873 185 A HA -0.130 4.178 4.320 -0.019 0.000 0.215 185 A C 2.263 179.783 177.584 -0.107 0.000 1.186 185 A CA 1.131 53.118 52.037 -0.084 0.000 0.616 185 A CB -0.588 18.360 19.000 -0.087 0.000 0.823 185 A HN 0.224 nan 8.150 nan 0.000 0.442 186 L N 0.983 122.151 121.223 -0.093 0.000 1.989 186 L HA -0.213 4.116 4.340 -0.019 0.000 0.211 186 L C 2.542 179.365 176.870 -0.077 0.000 1.071 186 L CA 2.894 57.679 54.840 -0.092 0.000 0.749 186 L CB -0.733 41.282 42.059 -0.072 0.000 0.890 186 L HN 0.686 nan 8.230 nan 0.000 0.431 187 E N -1.805 118.361 120.200 -0.057 0.000 2.268 187 E HA -0.184 4.155 4.350 -0.019 0.000 0.195 187 E C 1.027 177.625 176.600 -0.002 0.000 0.995 187 E CA 1.283 57.663 56.400 -0.034 0.000 0.836 187 E CB -0.435 29.243 29.700 -0.037 0.000 0.763 187 E HN 0.625 nan 8.360 nan 0.000 0.491 188 N N 0.997 119.688 118.700 -0.015 0.000 2.254 188 N HA 0.014 4.742 4.740 -0.019 0.000 0.190 188 N C -0.277 175.173 175.510 -0.101 0.000 1.107 188 N CA 0.072 53.139 53.050 0.028 0.000 0.869 188 N CB 0.493 39.016 38.487 0.060 0.000 0.983 188 N HN 0.119 nan 8.380 nan 0.000 0.487 189 K N 1.205 121.520 120.400 -0.141 0.000 3.257 189 K HA -0.169 4.139 4.320 -0.019 0.000 0.270 189 K C -0.554 175.929 176.600 -0.195 0.000 0.984 189 K CA 0.168 56.337 56.287 -0.198 0.000 0.739 189 K CB -1.285 31.070 32.500 -0.241 0.000 1.351 189 K HN 0.165 nan 8.250 nan 0.000 0.463 190 V N -2.459 117.357 119.914 -0.163 0.000 3.113 190 V HA 0.639 4.747 4.120 -0.019 0.000 0.316 190 V C -0.185 175.798 176.094 -0.185 0.000 1.125 190 V CA -1.108 61.127 62.300 -0.108 0.000 1.026 190 V CB 1.293 33.108 31.823 -0.014 0.000 1.080 190 V HN 0.139 nan 8.190 nan 0.000 0.444 191 Y N 0.763 121.052 120.300 -0.019 0.000 2.310 191 Y HA 0.650 5.189 4.550 -0.019 0.000 0.326 191 Y C 1.022 176.927 175.900 0.008 0.000 1.151 191 Y CA 0.166 58.264 58.100 -0.004 0.000 1.195 191 Y CB 1.779 40.240 38.460 0.002 0.000 1.210 191 Y HN 0.920 nan 8.280 nan 0.000 0.483 192 T N -0.677 113.981 114.554 0.173 0.000 2.841 192 T HA 0.716 5.054 4.350 -0.019 0.000 0.283 192 T C -1.206 173.596 174.700 0.169 0.000 1.000 192 T CA -0.856 61.324 62.100 0.133 0.000 0.977 192 T CB 1.278 70.190 68.868 0.074 0.000 0.979 192 T HN 0.320 nan 8.240 nan 0.000 0.446 193 V N 3.269 123.291 119.914 0.180 0.000 2.357 193 V HA 0.396 4.505 4.120 -0.019 0.000 0.281 193 V C 0.108 176.330 176.094 0.214 0.000 1.015 193 V CA -0.659 61.766 62.300 0.208 0.000 0.827 193 V CB 1.342 33.273 31.823 0.180 0.000 1.018 193 V HN 1.126 nan 8.190 nan 0.000 0.432 194 T N 4.652 119.310 114.554 0.174 0.000 2.744 194 T HA 0.593 4.931 4.350 -0.019 0.000 0.291 194 T C 0.280 174.936 174.700 -0.072 0.000 0.957 194 T CA -0.108 62.032 62.100 0.066 0.000 1.002 194 T CB 1.224 70.133 68.868 0.069 0.000 0.919 194 T HN 0.789 nan 8.240 nan 0.000 0.468 195 A N 3.617 126.392 122.820 -0.075 0.000 2.322 195 A HA 0.546 4.854 4.320 -0.019 0.000 0.327 195 A C -0.217 177.280 177.584 -0.145 0.000 1.394 195 A CA -0.727 51.260 52.037 -0.082 0.000 0.921 195 A CB 0.318 19.348 19.000 0.050 0.000 1.153 195 A HN 0.688 nan 8.150 nan 0.000 0.523 196 D N 1.392 121.668 120.400 -0.206 0.000 2.229 196 D HA 0.453 5.081 4.640 -0.019 0.000 0.249 196 D C 0.700 176.918 176.300 -0.137 0.000 1.027 196 D CA -0.398 53.496 54.000 -0.176 0.000 0.923 196 D CB 1.026 41.718 40.800 -0.180 0.000 1.174 196 D HN 0.683 nan 8.370 nan 0.000 0.443 197 R N 0.356 120.760 120.500 -0.161 0.000 2.549 197 R HA 0.670 4.998 4.340 -0.019 0.000 0.259 197 R C -0.257 175.989 176.300 -0.090 0.000 1.095 197 R CA -0.809 55.200 56.100 -0.153 0.000 1.148 197 R CB 0.612 30.730 30.300 -0.303 0.000 1.181 197 R HN 0.195 nan 8.270 nan 0.000 0.571 198 V N -3.212 116.684 119.914 -0.030 0.000 3.181 198 V HA 0.945 5.054 4.120 -0.019 0.000 0.314 198 V C 0.326 176.498 176.094 0.131 0.000 1.173 198 V CA -0.230 62.104 62.300 0.056 0.000 1.052 198 V CB 0.862 32.705 31.823 0.034 0.000 1.123 198 V HN 1.296 nan 8.190 nan 0.000 0.454 199 G N 0.381 109.277 108.800 0.161 0.000 2.541 199 G HA2 0.145 4.094 3.960 -0.019 0.000 0.686 199 G HA3 0.145 4.094 3.960 -0.019 0.000 0.686 199 G C -1.116 173.902 174.900 0.198 0.000 1.286 199 G CA -0.073 45.126 45.100 0.165 0.000 0.894 199 G HN 1.320 nan 8.290 nan 0.000 0.575 200 E N -0.441 119.830 120.200 0.120 0.000 2.187 200 E HA 0.613 4.952 4.350 -0.019 0.000 0.268 200 E C -0.643 176.015 176.600 0.097 0.000 0.896 200 E CA -0.615 55.819 56.400 0.058 0.000 0.766 200 E CB 1.500 31.206 29.700 0.010 0.000 1.142 200 E HN 0.547 nan 8.360 nan 0.000 0.408 201 E N 3.982 124.236 120.200 0.090 0.000 2.316 201 E HA 0.251 4.589 4.350 -0.019 0.000 0.254 201 E C -0.896 175.746 176.600 0.070 0.000 0.902 201 E CA -0.422 56.054 56.400 0.125 0.000 0.801 201 E CB 0.484 30.351 29.700 0.278 0.000 1.270 201 E HN 0.619 nan 8.360 nan 0.000 0.414 202 R N 2.618 123.147 120.500 0.049 0.000 3.525 202 R HA -0.269 4.059 4.340 -0.019 0.000 0.276 202 R C 0.745 177.063 176.300 0.030 0.000 1.116 202 R CA 0.825 56.949 56.100 0.041 0.000 0.745 202 R CB -1.763 28.568 30.300 0.052 0.000 1.185 202 R HN 0.980 nan 8.270 nan 0.000 0.454 203 G N -1.138 107.668 108.800 0.009 0.000 2.176 203 G HA2 -0.296 3.653 3.960 -0.019 0.000 0.232 203 G HA3 -0.296 3.653 3.960 -0.019 0.000 0.232 203 G C -0.181 174.688 174.900 -0.052 0.000 0.986 203 G CA 0.013 45.107 45.100 -0.010 0.000 0.643 203 G HN 0.260 nan 8.290 nan 0.000 0.522 204 L N 1.325 122.494 121.223 -0.090 0.000 2.272 204 L HA 0.813 5.142 4.340 -0.019 0.000 0.289 204 L C 0.201 176.813 176.870 -0.431 0.000 1.032 204 L CA -1.127 53.569 54.840 -0.240 0.000 0.810 204 L CB 1.176 43.087 42.059 -0.245 0.000 1.205 204 L HN 0.282 nan 8.230 nan 0.000 0.422 205 K N 4.442 124.592 120.400 -0.417 0.000 2.159 205 K HA 0.558 4.866 4.320 -0.019 0.000 0.266 205 K C -1.334 174.926 176.600 -0.567 0.000 0.975 205 K CA -0.311 55.749 56.287 -0.379 0.000 0.865 205 K CB 0.809 33.210 32.500 -0.164 0.000 1.087 205 K HN 0.395 nan 8.250 nan 0.000 0.446 206 F N 3.245 123.153 119.950 -0.070 0.000 2.408 206 F HA 0.328 4.844 4.527 -0.019 0.000 0.325 206 F C 1.318 177.064 175.800 -0.089 0.000 1.082 206 F CA -1.073 56.868 58.000 -0.099 0.000 1.032 206 F CB 0.664 39.594 39.000 -0.116 0.000 1.259 206 F HN 0.361 nan 8.300 nan 0.000 0.503 207 I N 0.936 121.563 120.570 0.096 0.000 2.761 207 I HA 0.051 4.209 4.170 -0.019 0.000 0.261 207 I C 1.631 177.734 176.117 -0.023 0.000 1.198 207 I CA 1.201 62.498 61.300 -0.006 0.000 1.482 207 I CB -1.734 36.235 38.000 -0.052 0.000 1.100 207 I HN 0.881 nan 8.210 nan 0.000 0.445 208 G N 1.617 110.409 108.800 -0.013 0.000 2.550 208 G HA2 -0.381 3.568 3.960 -0.019 0.000 0.277 208 G HA3 -0.381 3.568 3.960 -0.019 0.000 0.277 208 G C 0.634 175.465 174.900 -0.115 0.000 1.190 208 G CA 0.289 45.354 45.100 -0.058 0.000 0.971 208 G HN 0.297 nan 8.290 nan 0.000 0.559 209 K N -0.872 119.452 120.400 -0.127 0.000 3.088 209 K HA -0.169 4.140 4.320 -0.019 0.000 0.273 209 K C 0.761 177.215 176.600 -0.244 0.000 1.111 209 K CA 0.698 56.892 56.287 -0.154 0.000 0.803 209 K CB -1.783 30.642 32.500 -0.125 0.000 1.226 209 K HN 0.942 nan 8.250 nan 0.000 0.485 210 S N 0.361 115.834 115.700 -0.379 0.000 2.553 210 S HA 0.174 4.632 4.470 -0.019 0.000 0.293 210 S C 0.386 174.588 174.600 -0.663 0.000 1.296 210 S CA 0.303 58.112 58.200 -0.652 0.000 1.046 210 S CB 0.347 62.818 63.200 -1.215 0.000 0.810 210 S HN 0.417 nan 8.310 nan 0.000 0.505 211 L N 0.167 121.156 121.223 -0.389 0.000 2.518 211 L HA 0.751 5.079 4.340 -0.019 0.000 0.257 211 L C -1.495 175.492 176.870 0.196 0.000 0.980 211 L CA -1.046 53.782 54.840 -0.019 0.000 0.837 211 L CB 1.406 43.447 42.059 -0.029 0.000 1.410 211 L HN 0.496 nan 8.230 nan 0.000 0.410 212 I N 2.197 122.933 120.570 0.276 0.000 2.404 212 I HA 0.827 4.986 4.170 -0.019 0.000 0.293 212 I C 0.063 176.270 176.117 0.151 0.000 0.992 212 I CA -0.584 60.845 61.300 0.214 0.000 1.149 212 I CB 1.909 40.022 38.000 0.188 0.000 1.315 212 I HN 0.856 nan 8.210 nan 0.000 0.446 213 A N 4.320 127.222 122.820 0.137 0.000 2.365 213 A HA 0.768 5.076 4.320 -0.019 0.000 0.318 213 A C -0.219 177.407 177.584 0.070 0.000 1.091 213 A CA -0.530 51.555 52.037 0.079 0.000 0.763 213 A CB 1.606 20.623 19.000 0.030 0.000 1.248 213 A HN 0.718 nan 8.150 nan 0.000 0.442 214 S N 1.889 117.577 115.700 -0.020 0.000 2.687 214 S HA 0.623 5.081 4.470 -0.019 0.000 0.283 214 S C -1.867 172.528 174.600 -0.342 0.000 1.170 214 S CA -1.172 56.883 58.200 -0.242 0.000 1.008 214 S CB 1.239 64.376 63.200 -0.105 0.000 1.026 214 S HN 0.465 nan 8.310 nan 0.000 0.541 215 P HA 0.024 nan 4.420 nan 0.000 0.236 215 P C 0.144 177.315 177.300 -0.216 0.000 1.172 215 P CA 0.856 63.739 63.100 -0.361 0.000 0.759 215 P CB -0.120 31.328 31.700 -0.420 0.000 0.843 216 K N -0.397 119.896 120.400 -0.178 0.000 2.440 216 K HA 0.430 4.738 4.320 -0.019 0.000 0.206 216 K C 0.638 177.188 176.600 -0.083 0.000 1.025 216 K CA 0.193 56.415 56.287 -0.109 0.000 1.135 216 K CB 0.093 32.543 32.500 -0.083 0.000 0.856 216 K HN -0.098 nan 8.250 nan 0.000 0.502 217 A N 1.310 124.076 122.820 -0.090 0.000 2.905 217 A HA -0.223 4.085 4.320 -0.019 0.000 0.260 217 A C -0.464 177.095 177.584 -0.042 0.000 1.398 217 A CA 0.898 52.897 52.037 -0.063 0.000 0.840 217 A CB -1.996 16.972 19.000 -0.054 0.000 1.059 217 A HN 0.495 nan 8.150 nan 0.000 0.647 218 E N -0.446 119.731 120.200 -0.038 0.000 2.259 218 E HA 0.457 4.795 4.350 -0.019 0.000 0.281 218 E C -0.099 176.507 176.600 0.009 0.000 1.027 218 E CA -0.583 55.810 56.400 -0.012 0.000 0.838 218 E CB 1.683 31.381 29.700 -0.004 0.000 1.066 218 E HN 0.307 nan 8.360 nan 0.000 0.401 219 V N 5.502 125.424 119.914 0.015 0.000 2.356 219 V HA 0.013 4.122 4.120 -0.019 0.000 0.258 219 V C 1.056 177.180 176.094 0.050 0.000 1.065 219 V CA 0.119 62.439 62.300 0.033 0.000 0.935 219 V CB 0.116 31.952 31.823 0.020 0.000 1.061 219 V HN 0.738 nan 8.190 nan 0.000 0.484 220 L N 2.840 124.108 121.223 0.075 0.000 2.240 220 L HA 0.154 4.482 4.340 -0.019 0.000 0.211 220 L C 1.048 177.961 176.870 0.071 0.000 1.106 220 L CA 0.968 55.853 54.840 0.075 0.000 0.793 220 L CB 0.166 42.287 42.059 0.102 0.000 0.927 220 L HN 0.666 nan 8.230 nan 0.000 0.446 221 S N -0.397 115.369 115.700 0.110 0.000 2.543 221 S HA 0.581 5.040 4.470 -0.019 0.000 0.273 221 S C -1.166 173.573 174.600 0.231 0.000 1.152 221 S CA -0.615 57.674 58.200 0.149 0.000 0.910 221 S CB 1.620 64.882 63.200 0.104 0.000 1.105 221 S HN 0.102 nan 8.310 nan 0.000 0.465 222 M N 4.403 124.119 119.600 0.193 0.000 2.378 222 M HA 0.766 5.234 4.480 -0.019 0.000 0.289 222 M C -0.850 175.522 176.300 0.119 0.000 1.136 222 M CA -0.460 54.909 55.300 0.115 0.000 0.917 222 M CB 1.778 34.397 32.600 0.032 0.000 1.669 222 M HN 0.807 nan 8.290 nan 0.000 0.461 223 A N 2.177 125.001 122.820 0.007 0.000 2.248 223 A HA 0.812 5.121 4.320 -0.019 0.000 0.316 223 A C 0.010 177.581 177.584 -0.022 0.000 1.101 223 A CA -0.262 51.784 52.037 0.015 0.000 0.875 223 A CB 0.701 19.637 19.000 -0.108 0.000 1.207 223 A HN 0.951 nan 8.150 nan 0.000 0.504 224 S N -0.999 114.700 115.700 -0.001 0.000 2.617 224 S HA 0.103 4.561 4.470 -0.019 0.000 0.259 224 S C 0.860 175.443 174.600 -0.028 0.000 1.301 224 S CA 0.610 58.805 58.200 -0.009 0.000 0.984 224 S CB 0.609 63.813 63.200 0.007 0.000 0.954 224 S HN 0.829 nan 8.310 nan 0.000 0.572 225 E N -0.107 120.079 120.200 -0.022 0.000 2.152 225 E HA -0.110 4.229 4.350 -0.019 0.000 0.192 225 E C 1.408 178.004 176.600 -0.007 0.000 0.983 225 E CA 1.513 57.899 56.400 -0.023 0.000 0.818 225 E CB -0.122 29.564 29.700 -0.023 0.000 0.758 225 E HN 0.924 nan 8.360 nan 0.000 0.467 226 T N -3.194 111.362 114.554 0.002 0.000 3.009 226 T HA 0.219 4.557 4.350 -0.019 0.000 0.267 226 T C 0.324 175.037 174.700 0.021 0.000 0.942 226 T CA -0.539 61.570 62.100 0.016 0.000 0.883 226 T CB 0.243 69.120 68.868 0.014 0.000 1.192 226 T HN -0.055 nan 8.240 nan 0.000 0.524 227 E N 1.661 121.872 120.200 0.019 0.000 2.277 227 E HA 0.335 4.673 4.350 -0.019 0.000 0.274 227 E C -0.674 175.946 176.600 0.033 0.000 1.022 227 E CA -0.543 55.873 56.400 0.026 0.000 0.853 227 E CB 1.234 30.951 29.700 0.028 0.000 1.086 227 E HN 0.442 nan 8.360 nan 0.000 0.397 228 E N 2.692 122.915 120.200 0.039 0.000 2.259 228 E HA 0.072 4.410 4.350 -0.019 0.000 0.281 228 E C -0.327 176.309 176.600 0.060 0.000 1.037 228 E CA 0.063 56.492 56.400 0.049 0.000 0.854 228 E CB 0.663 30.393 29.700 0.051 0.000 1.051 228 E HN 0.435 nan 8.360 nan 0.000 0.409 229 E N 0.366 120.616 120.200 0.083 0.000 2.423 229 E HA 0.481 4.819 4.350 -0.019 0.000 0.280 229 E C -1.089 175.605 176.600 0.156 0.000 1.030 229 E CA -1.012 55.451 56.400 0.104 0.000 0.812 229 E CB 1.237 31.004 29.700 0.111 0.000 1.313 229 E HN 0.224 nan 8.360 nan 0.000 0.456 230 V N -1.886 118.089 119.914 0.102 0.000 2.881 230 V HA 0.978 5.087 4.120 -0.019 0.000 0.316 230 V C 0.092 176.113 176.094 -0.122 0.000 1.070 230 V CA 0.061 62.377 62.300 0.026 0.000 0.976 230 V CB 1.332 33.134 31.823 -0.035 0.000 1.038 230 V HN 0.899 nan 8.190 nan 0.000 0.446 231 G N 1.014 109.431 108.800 -0.638 0.000 2.667 231 G HA2 0.682 4.630 3.960 -0.019 0.000 0.298 231 G HA3 0.682 4.630 3.960 -0.019 0.000 0.298 231 G C -1.568 172.931 174.900 -0.668 0.000 1.377 231 G CA -0.653 44.008 45.100 -0.732 0.000 0.964 231 G HN 1.077 nan 8.290 nan 0.000 0.493 232 V N -0.168 119.540 119.914 -0.343 0.000 2.962 232 V HA 0.948 5.056 4.120 -0.019 0.000 0.313 232 V C 0.025 176.033 176.094 -0.143 0.000 1.099 232 V CA -0.654 61.515 62.300 -0.219 0.000 0.971 232 V CB 1.746 33.483 31.823 -0.143 0.000 1.028 232 V HN 1.537 nan 8.190 nan 0.000 0.430 233 A N 1.875 124.630 122.820 -0.109 0.000 2.517 233 A HA 0.725 5.033 4.320 -0.019 0.000 0.297 233 A C -0.945 176.583 177.584 -0.094 0.000 1.050 233 A CA -0.593 51.400 52.037 -0.073 0.000 0.694 233 A CB 1.388 20.367 19.000 -0.034 0.000 1.277 233 A HN 0.813 nan 8.150 nan 0.000 0.400 234 E N 1.100 121.253 120.200 -0.079 0.000 2.289 234 E HA 0.468 4.806 4.350 -0.019 0.000 0.278 234 E C -0.264 176.239 176.600 -0.161 0.000 1.032 234 E CA -0.041 56.300 56.400 -0.098 0.000 0.854 234 E CB 0.890 30.555 29.700 -0.057 0.000 1.046 234 E HN 0.607 nan 8.360 nan 0.000 0.409 235 I N -0.345 120.057 120.570 -0.280 0.000 2.646 235 I HA 0.511 4.670 4.170 -0.019 0.000 0.299 235 I C -0.965 174.975 176.117 -0.294 0.000 1.036 235 I CA -1.026 59.924 61.300 -0.584 0.000 1.074 235 I CB 2.137 39.298 38.000 -1.398 0.000 1.258 235 I HN 0.167 nan 8.210 nan 0.000 0.430 236 D N 6.039 126.388 120.400 -0.085 0.000 2.427 236 D HA 0.349 4.977 4.640 -0.019 0.000 0.226 236 D C 0.938 177.318 176.300 0.133 0.000 1.076 236 D CA -0.233 53.804 54.000 0.061 0.000 0.849 236 D CB 2.296 43.166 40.800 0.117 0.000 1.052 236 D HN 0.607 nan 8.370 nan 0.000 0.515 237 L N 1.350 122.607 121.223 0.056 0.000 2.141 237 L HA -0.172 4.156 4.340 -0.019 0.000 0.209 237 L C 2.386 179.296 176.870 0.066 0.000 1.094 237 L CA 0.884 55.765 54.840 0.068 0.000 0.763 237 L CB -0.271 41.802 42.059 0.023 0.000 0.908 237 L HN 0.301 nan 8.230 nan 0.000 0.437 238 S N -0.088 115.639 115.700 0.046 0.000 2.402 238 S HA -0.183 4.275 4.470 -0.019 0.000 0.229 238 S C 1.919 176.528 174.600 0.014 0.000 1.021 238 S CA 0.722 58.935 58.200 0.022 0.000 0.974 238 S CB -0.597 62.612 63.200 0.014 0.000 0.800 238 S HN 0.248 nan 8.310 nan 0.000 0.484 239 L N 2.570 123.816 121.223 0.039 0.000 2.046 239 L HA -0.015 4.313 4.340 -0.019 0.000 0.208 239 L C 2.541 179.389 176.870 -0.037 0.000 1.077 239 L CA 1.827 56.671 54.840 0.007 0.000 0.747 239 L CB -0.672 41.411 42.059 0.041 0.000 0.896 239 L HN 0.446 nan 8.230 nan 0.000 0.432 240 V N -4.164 115.753 119.914 0.005 0.000 3.052 240 V HA 0.018 4.126 4.120 -0.019 0.000 0.254 240 V C 2.361 178.411 176.094 -0.072 0.000 1.100 240 V CA 0.835 63.107 62.300 -0.047 0.000 1.112 240 V CB -0.705 31.140 31.823 0.036 0.000 0.738 240 V HN 0.352 nan 8.190 nan 0.000 0.469 241 R N 1.428 121.905 120.500 -0.039 0.000 2.200 241 R HA 0.157 4.485 4.340 -0.019 0.000 0.208 241 R C 0.703 176.960 176.300 -0.071 0.000 1.033 241 R CA 0.691 56.764 56.100 -0.045 0.000 1.000 241 R CB -0.106 30.185 30.300 -0.015 0.000 0.906 241 R HN 0.653 nan 8.270 nan 0.000 0.462 242 N N 0.939 119.591 118.700 -0.080 0.000 2.444 242 N HA 0.045 4.774 4.740 -0.019 0.000 0.262 242 N C -0.028 175.397 175.510 -0.142 0.000 0.974 242 N CA -0.288 52.710 53.050 -0.087 0.000 0.933 242 N CB 1.051 39.505 38.487 -0.056 0.000 1.137 242 N HN -0.274 nan 8.380 nan 0.000 0.498 243 K N 2.268 122.554 120.400 -0.190 0.000 2.458 243 K HA 0.135 4.443 4.320 -0.019 0.000 0.194 243 K C 0.006 176.507 176.600 -0.166 0.000 1.024 243 K CA 0.033 56.152 56.287 -0.281 0.000 1.108 243 K CB -0.009 32.177 32.500 -0.523 0.000 0.846 243 K HN 0.539 nan 8.250 nan 0.000 0.518 244 R N 1.212 121.650 120.500 -0.102 0.000 2.570 244 R HA 0.066 4.395 4.340 -0.019 0.000 0.277 244 R C 1.432 177.691 176.300 -0.068 0.000 1.039 244 R CA 0.205 56.266 56.100 -0.065 0.000 1.065 244 R CB 0.239 30.513 30.300 -0.043 0.000 0.964 244 R HN 0.173 nan 8.270 nan 0.000 0.428 245 I N -1.766 118.772 120.570 -0.053 0.000 4.227 245 I HA 0.200 4.358 4.170 -0.019 0.000 0.334 245 I C -0.410 175.687 176.117 -0.034 0.000 1.341 245 I CA -0.495 60.776 61.300 -0.050 0.000 1.123 245 I CB 0.215 38.185 38.000 -0.049 0.000 1.097 245 I HN 0.582 nan 8.210 nan 0.000 0.399 246 N N -1.237 117.447 118.700 -0.027 0.000 3.227 246 N HA 0.138 4.867 4.740 -0.019 0.000 0.241 246 N C -0.324 175.176 175.510 -0.016 0.000 1.480 246 N CA -0.562 52.476 53.050 -0.020 0.000 0.886 246 N CB 0.445 38.923 38.487 -0.015 0.000 1.406 246 N HN -0.156 nan 8.380 nan 0.000 0.514 247 D N -0.827 119.566 120.400 -0.012 0.000 2.311 247 D HA 0.051 4.680 4.640 -0.019 0.000 0.212 247 D C 0.728 177.024 176.300 -0.005 0.000 0.972 247 D CA 1.205 55.200 54.000 -0.009 0.000 0.887 247 D CB 0.103 40.899 40.800 -0.007 0.000 0.915 247 D HN 0.519 nan 8.370 nan 0.000 0.497 248 L N -1.053 120.168 121.223 -0.004 0.000 2.766 248 L HA 0.314 4.643 4.340 -0.019 0.000 0.242 248 L C -0.335 176.537 176.870 0.004 0.000 1.136 248 L CA -0.090 54.750 54.840 0.001 0.000 0.933 248 L CB 0.275 42.335 42.059 0.001 0.000 1.241 248 L HN -0.171 nan 8.230 nan 0.000 0.522 249 N N 0.139 118.840 118.700 0.001 0.000 2.371 249 N HA 0.247 4.975 4.740 -0.019 0.000 0.291 249 N C -1.481 174.028 175.510 -0.001 0.000 1.053 249 N CA -0.486 52.567 53.050 0.006 0.000 0.870 249 N CB 2.101 40.590 38.487 0.004 0.000 1.503 249 N HN -0.082 nan 8.380 nan 0.000 0.485 250 D N 2.895 123.302 120.400 0.012 0.000 2.502 250 D HA 0.310 4.939 4.640 -0.019 0.000 0.249 250 D C 0.894 177.218 176.300 0.040 0.000 1.092 250 D CA -0.471 53.530 54.000 0.002 0.000 0.839 250 D CB 1.458 42.265 40.800 0.012 0.000 1.264 250 D HN 0.432 nan 8.370 nan 0.000 0.511 251 I N 2.675 123.249 120.570 0.007 0.000 2.127 251 I HA -0.266 3.892 4.170 -0.019 0.000 0.241 251 I C 1.898 178.190 176.117 0.292 0.000 1.075 251 I CA 0.994 62.349 61.300 0.093 0.000 1.334 251 I CB -0.208 37.800 38.000 0.015 0.000 1.040 251 I HN 0.419 nan 8.210 nan 0.000 0.405 252 F N 1.382 121.339 119.950 0.011 0.000 2.206 252 F HA -0.100 4.415 4.527 -0.020 0.000 0.298 252 F C 2.432 178.245 175.800 0.021 0.000 1.090 252 F CA 1.134 59.144 58.000 0.017 0.000 1.323 252 F CB -0.943 38.060 39.000 0.005 0.000 1.028 252 F HN 0.023 nan 8.300 nan 0.000 0.492 253 K N -0.267 120.258 120.400 0.208 0.000 2.211 253 K HA -0.124 4.185 4.320 -0.019 0.000 0.203 253 K C 1.101 177.757 176.600 0.093 0.000 1.050 253 K CA 1.232 57.587 56.287 0.113 0.000 0.945 253 K CB -0.140 32.405 32.500 0.076 0.000 0.732 253 K HN 0.135 nan 8.250 nan 0.000 0.451 254 D N 0.584 121.051 120.400 0.113 0.000 2.348 254 D HA -0.000 4.628 4.640 -0.019 0.000 0.211 254 D C 0.285 176.662 176.300 0.128 0.000 0.998 254 D CA 0.347 54.407 54.000 0.100 0.000 0.873 254 D CB 0.177 41.031 40.800 0.090 0.000 0.925 254 D HN 0.062 nan 8.370 nan 0.000 0.524 255 R N 0.777 121.369 120.500 0.154 0.000 2.623 255 R HA 0.276 4.605 4.340 -0.019 0.000 0.271 255 R C 0.309 176.636 176.300 0.045 0.000 1.043 255 R CA 0.342 56.561 56.100 0.198 0.000 1.083 255 R CB 0.747 31.175 30.300 0.213 0.000 0.974 255 R HN -0.141 nan 8.270 nan 0.000 0.436 256 R N 2.494 122.937 120.500 -0.095 0.000 2.585 256 R HA 0.063 4.391 4.340 -0.019 0.000 0.278 256 R C -0.216 175.626 176.300 -0.764 0.000 1.663 256 R CA -0.293 55.658 56.100 -0.248 0.000 1.592 256 R CB 1.064 31.390 30.300 0.044 0.000 1.200 256 R HN 0.615 nan 8.270 nan 0.000 0.611 257 E N 1.482 121.271 120.200 -0.684 0.000 2.265 257 E HA -0.230 4.109 4.350 -0.019 0.000 0.196 257 E C 1.598 177.892 176.600 -0.510 0.000 0.996 257 E CA 1.011 56.974 56.400 -0.729 0.000 0.832 257 E CB 0.171 29.709 29.700 -0.270 0.000 0.756 257 E HN 0.510 nan 8.360 nan 0.000 0.491 258 E N 0.367 120.266 120.200 -0.501 0.000 2.267 258 E HA -0.227 4.111 4.350 -0.019 0.000 0.197 258 E C 0.713 177.020 176.600 -0.488 0.000 0.998 258 E CA 1.143 57.244 56.400 -0.498 0.000 0.830 258 E CB -0.365 28.948 29.700 -0.645 0.000 0.751 258 E HN 0.483 nan 8.360 nan 0.000 0.491 259 Y N -0.309 119.874 120.300 -0.195 0.000 2.458 259 Y HA 0.183 4.721 4.550 -0.019 0.000 0.256 259 Y C -0.010 176.020 175.900 0.216 0.000 1.159 259 Y CA -0.496 57.592 58.100 -0.019 0.000 1.261 259 Y CB 0.075 38.537 38.460 0.004 0.000 1.119 259 Y HN -0.110 nan 8.280 nan 0.000 0.524 260 Y N 0.001 120.399 120.300 0.164 0.000 2.367 260 Y HA 0.235 4.773 4.550 -0.019 0.000 0.342 260 Y C -0.018 176.002 175.900 0.201 0.000 0.979 260 Y CA -2.518 55.674 58.100 0.153 0.000 1.161 260 Y CB -0.253 38.258 38.460 0.084 0.000 1.155 260 Y HN -0.098 nan 8.280 nan 0.000 0.503 261 F N 4.529 124.598 119.950 0.197 0.000 2.518 261 F HA 0.237 4.753 4.527 -0.019 0.000 0.359 261 F C 1.056 176.916 175.800 0.100 0.000 1.118 261 F CA -0.757 57.313 58.000 0.118 0.000 1.287 261 F CB 0.430 39.483 39.000 0.089 0.000 1.132 261 F HN 0.598 nan 8.300 nan 0.000 0.587 262 R N 0.000 120.238 120.500 -0.436 0.000 2.786 262 R HA 0.000 4.328 4.340 -0.019 0.000 0.208 262 R CA 0.000 55.905 56.100 -0.326 0.000 0.921 262 R CB 0.000 30.116 30.300 -0.306 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535