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 1iz1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEFRQLKYFI AVAEAGNMAA AAKRLHVSQP PITRQMQALE ADLGVVLLER DATA SEQUENCE SHRGIELTAA GHAFLEDARR ILELAGRSGD RSRAAARGDV GELSVAYFGT DATA SEQUENCE PIYRSLPLLL RAFLTSTPTA TVSLTHMTKD EQVEGLLAGT IHVGFSRFFP DATA SEQUENCE RHPGIEIVNI AQEDLYLAVH RSQSGKFGKT CKLADLRAVE LTLFPRGGRP DATA SEQUENCE SFADEVIGLF KHAGIEPRIA RVVEDATAAL ALTMAGAASS IVPASVAAIR DATA SEQUENCE WPDIAFARIV GTRVKVPISC IFRKEKQPPI LARFVEHVRR SAKD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 E N 2.570 122.778 120.200 0.013 0.000 2.367 2 E HA 0.356 4.707 4.350 0.000 0.000 0.273 2 E C -0.356 176.279 176.600 0.059 0.000 0.903 2 E CA -0.493 55.947 56.400 0.066 0.000 0.764 2 E CB 1.466 31.191 29.700 0.041 0.000 1.252 2 E HN 0.671 nan 8.360 nan 0.000 0.446 3 F N 1.043 120.977 119.950 -0.026 0.000 2.161 3 F HA -0.097 4.430 4.527 0.000 0.000 0.300 3 F C 2.403 178.171 175.800 -0.054 0.000 1.089 3 F CA 1.345 59.332 58.000 -0.022 0.000 1.282 3 F CB -0.040 38.948 39.000 -0.020 0.000 1.010 3 F HN 0.281 nan 8.300 nan 0.000 0.485 4 R N -0.078 120.450 120.500 0.047 0.000 2.096 4 R HA -0.188 4.152 4.340 0.000 0.000 0.235 4 R C 2.159 178.264 176.300 -0.325 0.000 1.127 4 R CA 1.519 57.480 56.100 -0.231 0.000 0.968 4 R CB -0.415 29.643 30.300 -0.403 0.000 0.861 4 R HN 0.411 nan 8.270 nan 0.000 0.440 5 Q N 0.011 119.722 119.800 -0.149 0.000 2.135 5 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 5 Q C 1.961 178.051 176.000 0.149 0.000 0.981 5 Q CA 1.219 57.016 55.803 -0.011 0.000 0.856 5 Q CB -0.046 28.697 28.738 0.008 0.000 0.902 5 Q HN 0.158 nan 8.270 nan 0.000 0.425 6 L N 0.858 122.139 121.223 0.097 0.000 2.027 6 L HA -0.159 4.181 4.340 0.000 0.000 0.206 6 L C 2.116 179.089 176.870 0.171 0.000 1.074 6 L CA 1.719 56.626 54.840 0.111 0.000 0.745 6 L CB -0.560 41.443 42.059 -0.094 0.000 0.898 6 L HN 0.057 nan 8.230 nan 0.000 0.433 7 K N -1.214 119.282 120.400 0.160 0.000 2.032 7 K HA -0.216 4.104 4.320 0.000 0.000 0.209 7 K C 2.271 179.075 176.600 0.341 0.000 1.048 7 K CA 1.873 58.294 56.287 0.224 0.000 0.927 7 K CB -0.385 32.265 32.500 0.249 0.000 0.712 7 K HN 0.341 nan 8.250 nan 0.000 0.441 8 Y N -0.808 119.568 120.300 0.127 0.000 2.200 8 Y HA -0.249 4.302 4.550 0.000 0.000 0.290 8 Y C 2.308 178.293 175.900 0.142 0.000 1.137 8 Y CA 0.440 58.609 58.100 0.116 0.000 1.163 8 Y CB -0.161 38.370 38.460 0.118 0.000 0.988 8 Y HN 0.040 nan 8.280 nan 0.000 0.518 9 F N 0.618 120.712 119.950 0.240 0.000 2.102 9 F HA -0.239 4.288 4.527 0.000 0.000 0.298 9 F C 2.032 177.900 175.800 0.113 0.000 1.105 9 F CA 1.378 59.484 58.000 0.177 0.000 1.239 9 F CB -0.532 38.623 39.000 0.258 0.000 0.991 9 F HN -0.093 nan 8.300 nan 0.000 0.474 10 I N 0.021 120.705 120.570 0.192 0.000 2.208 10 I HA -0.333 3.837 4.170 0.000 0.000 0.245 10 I C 2.637 178.739 176.117 -0.025 0.000 1.097 10 I CA 1.236 62.568 61.300 0.054 0.000 1.363 10 I CB -0.843 37.209 38.000 0.086 0.000 1.051 10 I HN 0.232 nan 8.210 nan 0.000 0.413 11 A N 0.221 123.048 122.820 0.011 0.000 1.902 11 A HA -0.146 4.174 4.320 0.000 0.000 0.217 11 A C 2.439 179.975 177.584 -0.079 0.000 1.181 11 A CA 1.576 53.596 52.037 -0.028 0.000 0.623 11 A CB -0.955 18.029 19.000 -0.025 0.000 0.818 11 A HN 0.228 nan 8.150 nan 0.000 0.443 12 V N -0.142 119.706 119.914 -0.111 0.000 2.332 12 V HA -0.292 3.828 4.120 0.000 0.000 0.248 12 V C 3.040 179.017 176.094 -0.195 0.000 1.055 12 V CA 2.094 64.301 62.300 -0.155 0.000 1.038 12 V CB -1.098 30.616 31.823 -0.182 0.000 0.651 12 V HN 0.630 nan 8.190 nan 0.000 0.450 13 A N -0.788 121.868 122.820 -0.274 0.000 1.898 13 A HA -0.214 4.106 4.320 0.000 0.000 0.216 13 A C 2.164 179.681 177.584 -0.112 0.000 1.181 13 A CA 1.922 53.818 52.037 -0.236 0.000 0.620 13 A CB -0.391 18.440 19.000 -0.281 0.000 0.819 13 A HN 0.563 nan 8.150 nan 0.000 0.442 14 E N -0.214 119.935 120.200 -0.086 0.000 2.016 14 E HA 0.045 4.396 4.350 0.000 0.000 0.190 14 E C 2.186 178.760 176.600 -0.043 0.000 0.985 14 E CA 1.189 57.561 56.400 -0.047 0.000 0.802 14 E CB -0.380 29.299 29.700 -0.034 0.000 0.762 14 E HN 0.464 nan 8.360 nan 0.000 0.448 15 A N -0.371 122.419 122.820 -0.050 0.000 2.042 15 A HA -0.118 4.202 4.320 0.000 0.000 0.222 15 A C 2.103 179.663 177.584 -0.039 0.000 1.167 15 A CA 2.212 54.223 52.037 -0.043 0.000 0.649 15 A CB -1.088 17.882 19.000 -0.050 0.000 0.809 15 A HN 0.537 nan 8.150 nan 0.000 0.457 16 G N -0.611 108.159 108.800 -0.049 0.000 2.640 16 G HA2 -0.383 3.577 3.960 0.000 0.000 0.226 16 G HA3 -0.383 3.577 3.960 0.000 0.000 0.226 16 G C 0.205 175.080 174.900 -0.041 0.000 1.222 16 G CA 1.263 46.339 45.100 -0.039 0.000 0.729 16 G HN 1.586 nan 8.290 nan 0.000 0.516 17 N N -1.895 116.782 118.700 -0.038 0.000 2.902 17 N HA 0.708 5.448 4.740 0.000 0.000 0.268 17 N C 0.930 176.416 175.510 -0.040 0.000 1.450 17 N CA -0.495 52.535 53.050 -0.034 0.000 0.819 17 N CB 0.272 38.748 38.487 -0.019 0.000 1.540 17 N HN -0.068 nan 8.380 nan 0.000 0.545 18 M N -0.252 119.327 119.600 -0.035 0.000 2.156 18 M HA 0.104 4.584 4.480 0.000 0.000 0.264 18 M C 1.852 178.129 176.300 -0.038 0.000 1.067 18 M CA 1.589 56.866 55.300 -0.038 0.000 1.131 18 M CB -1.554 31.029 32.600 -0.029 0.000 1.368 18 M HN 0.859 nan 8.290 nan 0.000 0.416 19 A N 0.186 122.989 122.820 -0.028 0.000 1.933 19 A HA 0.013 4.334 4.320 0.000 0.000 0.218 19 A C 2.391 179.960 177.584 -0.024 0.000 1.175 19 A CA 1.975 53.998 52.037 -0.024 0.000 0.628 19 A CB -0.820 18.170 19.000 -0.016 0.000 0.814 19 A HN 0.460 nan 8.150 nan 0.000 0.444 20 A N -0.094 122.711 122.820 -0.024 0.000 1.898 20 A HA 0.192 4.512 4.320 0.000 0.000 0.216 20 A C 2.499 180.063 177.584 -0.033 0.000 1.181 20 A CA 1.950 53.974 52.037 -0.023 0.000 0.620 20 A CB -1.025 17.962 19.000 -0.022 0.000 0.819 20 A HN 1.065 nan 8.150 nan 0.000 0.442 21 A N -0.117 122.672 122.820 -0.051 0.000 1.940 21 A HA 0.116 4.436 4.320 0.000 0.000 0.219 21 A C 2.462 179.990 177.584 -0.093 0.000 1.176 21 A CA 2.166 54.157 52.037 -0.078 0.000 0.631 21 A CB -0.904 18.040 19.000 -0.093 0.000 0.814 21 A HN 1.019 nan 8.150 nan 0.000 0.446 22 A N -0.165 122.611 122.820 -0.073 0.000 1.873 22 A HA -0.113 4.207 4.320 0.000 0.000 0.215 22 A C 2.099 179.674 177.584 -0.015 0.000 1.186 22 A CA 1.780 53.776 52.037 -0.067 0.000 0.616 22 A CB -0.385 18.586 19.000 -0.049 0.000 0.823 22 A HN 0.528 nan 8.150 nan 0.000 0.442 23 K N -0.669 119.736 120.400 0.009 0.000 2.057 23 K HA -0.076 4.244 4.320 0.000 0.000 0.206 23 K C 2.287 178.957 176.600 0.116 0.000 1.050 23 K CA 1.278 57.607 56.287 0.070 0.000 0.935 23 K CB -0.178 32.347 32.500 0.042 0.000 0.715 23 K HN 0.396 nan 8.250 nan 0.000 0.439 24 R N 0.910 121.426 120.500 0.026 0.000 2.117 24 R HA -0.113 4.227 4.340 0.000 0.000 0.243 24 R C 1.570 177.842 176.300 -0.047 0.000 1.143 24 R CA 1.332 57.423 56.100 -0.016 0.000 0.968 24 R CB -0.081 30.198 30.300 -0.036 0.000 0.863 24 R HN 0.180 nan 8.270 nan 0.000 0.444 25 L N -0.990 120.212 121.223 -0.035 0.000 2.607 25 L HA 0.117 4.457 4.340 0.000 0.000 0.228 25 L C -0.188 176.713 176.870 0.051 0.000 1.123 25 L CA -0.202 54.605 54.840 -0.054 0.000 0.890 25 L CB 0.118 42.069 42.059 -0.179 0.000 1.103 25 L HN 0.264 nan 8.230 nan 0.000 0.468 26 H N -0.744 118.305 119.070 -0.036 0.000 2.692 26 H HA -0.115 4.441 4.556 0.000 0.000 0.316 26 H C -0.688 174.630 175.328 -0.017 0.000 1.176 26 H CA 0.171 56.208 56.048 -0.018 0.000 1.142 26 H CB -1.772 27.991 29.762 0.001 0.000 1.475 26 H HN 0.026 nan 8.280 nan 0.000 0.423 27 V N -0.102 119.847 119.914 0.058 0.000 3.007 27 V HA 0.475 4.595 4.120 0.000 0.000 0.311 27 V C 0.415 176.499 176.094 -0.017 0.000 1.120 27 V CA -0.427 61.880 62.300 0.013 0.000 0.980 27 V CB 2.361 34.159 31.823 -0.043 0.000 1.033 27 V HN 0.527 nan 8.190 nan 0.000 0.429 28 S N 2.383 118.080 115.700 -0.005 0.000 2.608 28 S HA 0.209 4.679 4.470 0.000 0.000 0.261 28 S C 0.678 175.265 174.600 -0.021 0.000 1.314 28 S CA -0.060 58.133 58.200 -0.010 0.000 0.992 28 S CB 0.943 64.144 63.200 0.002 0.000 0.935 28 S HN 0.719 nan 8.310 nan 0.000 0.564 29 Q N 0.495 120.284 119.800 -0.018 0.000 2.049 29 Q HA 0.014 4.354 4.340 0.000 0.000 0.198 29 Q C -0.714 175.287 176.000 0.000 0.000 0.971 29 Q CA 1.221 57.011 55.803 -0.021 0.000 0.833 29 Q CB -1.295 27.433 28.738 -0.017 0.000 0.896 29 Q HN 0.649 nan 8.270 nan 0.000 0.434 30 P HA -0.120 nan 4.420 nan 0.000 0.216 30 P C -1.677 175.653 177.300 0.050 0.000 1.153 30 P CA 1.645 64.760 63.100 0.025 0.000 0.858 30 P CB -0.981 30.732 31.700 0.021 0.000 0.789 31 P HA -0.145 nan 4.420 nan 0.000 0.215 31 P C 1.568 178.986 177.300 0.196 0.000 1.153 31 P CA 1.255 64.431 63.100 0.127 0.000 0.853 31 P CB -0.456 31.331 31.700 0.144 0.000 0.788 32 I N -1.197 119.444 120.570 0.119 0.000 2.163 32 I HA -0.233 3.937 4.170 0.000 0.000 0.240 32 I C 2.138 178.338 176.117 0.138 0.000 1.081 32 I CA 1.717 63.090 61.300 0.122 0.000 1.353 32 I CB -1.254 36.687 38.000 -0.098 0.000 1.054 32 I HN -0.027 nan 8.210 nan 0.000 0.407 33 T N 0.202 114.799 114.554 0.072 0.000 2.665 33 T HA -0.283 4.067 4.350 0.000 0.000 0.268 33 T C 2.017 176.759 174.700 0.070 0.000 1.035 33 T CA 1.790 63.925 62.100 0.059 0.000 1.151 33 T CB -0.322 68.565 68.868 0.032 0.000 0.862 33 T HN 0.165 nan 8.240 nan 0.000 0.438 34 R N 0.874 121.418 120.500 0.074 0.000 2.090 34 R HA 0.028 4.368 4.340 0.000 0.000 0.228 34 R C 2.588 178.930 176.300 0.069 0.000 1.110 34 R CA 1.142 57.279 56.100 0.061 0.000 0.973 34 R CB -0.417 29.916 30.300 0.055 0.000 0.869 34 R HN 0.298 nan 8.270 nan 0.000 0.440 35 Q N -0.517 119.351 119.800 0.114 0.000 2.084 35 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 35 Q C 1.798 177.852 176.000 0.090 0.000 0.978 35 Q CA 1.310 57.175 55.803 0.103 0.000 0.844 35 Q CB -0.093 28.744 28.738 0.165 0.000 0.898 35 Q HN 0.355 nan 8.270 nan 0.000 0.426 36 M N 0.184 119.858 119.600 0.123 0.000 2.319 36 M HA -0.086 4.394 4.480 0.000 0.000 0.265 36 M C 1.921 178.248 176.300 0.043 0.000 1.068 36 M CA 1.215 56.580 55.300 0.109 0.000 1.118 36 M CB -0.693 31.994 32.600 0.144 0.000 1.395 36 M HN 0.210 nan 8.290 nan 0.000 0.435 37 Q N -0.079 119.742 119.800 0.034 0.000 2.079 37 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 37 Q C 2.237 178.229 176.000 -0.013 0.000 0.974 37 Q CA 1.793 57.601 55.803 0.008 0.000 0.840 37 Q CB -0.198 28.547 28.738 0.012 0.000 0.898 37 Q HN 0.563 nan 8.270 nan 0.000 0.430 38 A N 0.765 123.580 122.820 -0.009 0.000 1.930 38 A HA -0.159 4.161 4.320 0.000 0.000 0.217 38 A C 1.996 179.544 177.584 -0.060 0.000 1.175 38 A CA 0.847 52.869 52.037 -0.026 0.000 0.627 38 A CB -0.670 18.322 19.000 -0.014 0.000 0.815 38 A HN 0.370 nan 8.150 nan 0.000 0.443 39 L N -0.467 120.711 121.223 -0.075 0.000 1.976 39 L HA -0.217 4.124 4.340 0.000 0.000 0.209 39 L C 2.590 179.336 176.870 -0.206 0.000 1.071 39 L CA 2.176 56.916 54.840 -0.165 0.000 0.746 39 L CB -0.574 41.368 42.059 -0.195 0.000 0.890 39 L HN 0.518 nan 8.230 nan 0.000 0.432 40 E N -0.543 119.565 120.200 -0.154 0.000 2.171 40 E HA -0.248 4.102 4.350 0.000 0.000 0.197 40 E C 1.967 178.499 176.600 -0.113 0.000 0.997 40 E CA 1.204 57.519 56.400 -0.141 0.000 0.810 40 E CB -0.063 29.591 29.700 -0.075 0.000 0.738 40 E HN 0.592 nan 8.360 nan 0.000 0.467 41 A N 1.024 123.792 122.820 -0.087 0.000 1.975 41 A HA -0.139 4.181 4.320 0.000 0.000 0.215 41 A C 1.792 179.332 177.584 -0.073 0.000 1.170 41 A CA 1.318 53.315 52.037 -0.066 0.000 0.656 41 A CB -0.099 18.874 19.000 -0.045 0.000 0.821 41 A HN 0.195 nan 8.150 nan 0.000 0.449 42 D N -0.045 120.300 120.400 -0.091 0.000 2.183 42 D HA -0.073 4.567 4.640 0.000 0.000 0.203 42 D C 1.701 177.939 176.300 -0.103 0.000 0.969 42 D CA 1.064 55.011 54.000 -0.087 0.000 0.842 42 D CB -0.128 40.619 40.800 -0.089 0.000 0.957 42 D HN 0.410 nan 8.370 nan 0.000 0.484 43 L N -0.919 120.215 121.223 -0.149 0.000 2.249 43 L HA 0.261 4.601 4.340 0.000 0.000 0.207 43 L C 1.581 178.385 176.870 -0.110 0.000 1.090 43 L CA 0.516 55.262 54.840 -0.157 0.000 0.802 43 L CB -0.423 41.476 42.059 -0.266 0.000 0.947 43 L HN 0.286 nan 8.230 nan 0.000 0.453 44 G N 1.470 110.211 108.800 -0.098 0.000 2.248 44 G HA2 -0.177 3.784 3.960 0.000 0.000 0.263 44 G HA3 -0.177 3.784 3.960 0.000 0.000 0.263 44 G C -0.150 174.710 174.900 -0.067 0.000 1.082 44 G CA 0.325 45.383 45.100 -0.069 0.000 0.863 44 G HN 0.378 nan 8.290 nan 0.000 0.495 45 V N -3.628 116.234 119.914 -0.086 0.000 3.188 45 V HA 0.865 4.985 4.120 0.000 0.000 0.305 45 V C -0.240 175.811 176.094 -0.072 0.000 1.232 45 V CA -0.923 61.333 62.300 -0.073 0.000 1.043 45 V CB 2.354 34.128 31.823 -0.081 0.000 1.068 45 V HN 0.767 nan 8.190 nan 0.000 0.439 46 V N 3.692 123.580 119.914 -0.044 0.000 2.383 46 V HA 0.411 4.531 4.120 0.000 0.000 0.275 46 V C 0.804 176.889 176.094 -0.014 0.000 1.036 46 V CA -0.114 62.170 62.300 -0.027 0.000 0.889 46 V CB 0.999 32.816 31.823 -0.010 0.000 0.985 46 V HN 0.879 nan 8.190 nan 0.000 0.459 47 L N 5.196 126.421 121.223 0.003 0.000 2.470 47 L HA 0.327 4.667 4.340 0.000 0.000 0.219 47 L C -0.158 176.793 176.870 0.135 0.000 1.071 47 L CA 0.541 55.427 54.840 0.076 0.000 0.850 47 L CB 0.208 42.308 42.059 0.069 0.000 1.040 47 L HN 0.527 nan 8.230 nan 0.000 0.475 48 L N -2.274 119.004 121.223 0.092 0.000 2.469 48 L HA 0.536 4.877 4.340 0.000 0.000 0.256 48 L C -0.935 175.949 176.870 0.022 0.000 1.006 48 L CA -0.962 53.907 54.840 0.048 0.000 0.832 48 L CB 1.438 43.525 42.059 0.046 0.000 1.421 48 L HN -0.009 nan 8.230 nan 0.000 0.410 49 E N 0.381 120.585 120.200 0.007 0.000 2.241 49 E HA 0.425 4.776 4.350 0.000 0.000 0.263 49 E C -1.073 175.525 176.600 -0.004 0.000 0.882 49 E CA -0.873 55.529 56.400 0.003 0.000 0.769 49 E CB 1.978 31.681 29.700 0.005 0.000 1.185 49 E HN 0.525 nan 8.360 nan 0.000 0.415 50 R N 2.297 122.793 120.500 -0.008 0.000 2.402 50 R HA 0.098 4.438 4.340 0.000 0.000 0.331 50 R C 0.110 176.392 176.300 -0.029 0.000 1.040 50 R CA 0.511 56.600 56.100 -0.018 0.000 0.980 50 R CB 0.514 30.802 30.300 -0.020 0.000 0.967 50 R HN 0.847 nan 8.270 nan 0.000 0.440 51 S N 1.682 117.365 115.700 -0.027 0.000 4.383 51 S HA 0.224 4.694 4.470 0.000 0.000 0.216 51 S C 1.037 175.600 174.600 -0.063 0.000 1.122 51 S CA -0.696 57.477 58.200 -0.045 0.000 1.745 51 S CB 0.851 64.057 63.200 0.010 0.000 1.094 51 S HN 0.613 nan 8.310 nan 0.000 0.754 52 H N 1.658 120.726 119.070 -0.003 0.000 2.300 52 H HA 0.325 4.881 4.556 0.000 0.000 0.312 52 H C 1.337 176.663 175.328 -0.005 0.000 1.057 52 H CA 1.104 57.150 56.048 -0.003 0.000 1.380 52 H CB 0.027 29.788 29.762 -0.001 0.000 1.424 52 H HN 0.452 nan 8.280 nan 0.000 0.534 53 R N 1.175 121.764 120.500 0.149 0.000 2.541 53 R HA 0.178 4.518 4.340 0.000 0.000 0.245 53 R C 0.899 177.222 176.300 0.038 0.000 1.154 53 R CA 0.470 56.614 56.100 0.073 0.000 1.179 53 R CB 0.286 30.614 30.300 0.047 0.000 1.189 53 R HN 0.405 nan 8.270 nan 0.000 0.526 54 G N 1.424 110.242 108.800 0.030 0.000 3.035 54 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 54 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 54 G C -0.450 174.446 174.900 -0.006 0.000 1.524 54 G CA -0.540 44.562 45.100 0.003 0.000 1.038 54 G HN 0.151 nan 8.290 nan 0.000 0.561 55 I N 2.573 123.133 120.570 -0.017 0.000 2.465 55 I HA 0.478 4.648 4.170 0.000 0.000 0.291 55 I C -0.583 175.515 176.117 -0.031 0.000 1.014 55 I CA -0.436 60.847 61.300 -0.028 0.000 1.093 55 I CB 1.659 39.629 38.000 -0.050 0.000 1.267 55 I HN 0.610 nan 8.210 nan 0.000 0.431 56 E N 6.421 126.605 120.200 -0.026 0.000 2.266 56 E HA 0.467 4.817 4.350 0.000 0.000 0.268 56 E C -1.177 175.388 176.600 -0.057 0.000 0.879 56 E CA -0.969 55.416 56.400 -0.025 0.000 0.762 56 E CB 3.056 32.761 29.700 0.009 0.000 1.199 56 E HN 0.298 nan 8.360 nan 0.000 0.422 57 L N 2.610 123.758 121.223 -0.125 0.000 2.305 57 L HA 0.206 4.546 4.340 0.000 0.000 0.281 57 L C 1.155 177.909 176.870 -0.193 0.000 1.085 57 L CA -0.072 54.609 54.840 -0.265 0.000 0.813 57 L CB 0.883 42.500 42.059 -0.737 0.000 1.157 57 L HN 0.753 nan 8.230 nan 0.000 0.436 58 T N -0.226 114.277 114.554 -0.085 0.000 2.729 58 T HA 0.335 4.685 4.350 0.000 0.000 0.298 58 T C 1.405 176.133 174.700 0.047 0.000 1.013 58 T CA 0.061 62.162 62.100 0.001 0.000 0.957 58 T CB 0.941 69.822 68.868 0.021 0.000 1.130 58 T HN 0.589 nan 8.240 nan 0.000 0.526 59 A N 0.528 123.411 122.820 0.105 0.000 1.877 59 A HA 0.173 4.494 4.320 0.000 0.000 0.216 59 A C 2.680 180.346 177.584 0.138 0.000 1.186 59 A CA 1.943 54.072 52.037 0.153 0.000 0.620 59 A CB -1.632 17.429 19.000 0.101 0.000 0.822 59 A HN 1.244 nan 8.150 nan 0.000 0.443 60 A N -0.603 122.269 122.820 0.087 0.000 2.015 60 A HA 0.178 4.499 4.320 0.000 0.000 0.219 60 A C 2.321 179.975 177.584 0.116 0.000 1.163 60 A CA 1.783 53.868 52.037 0.079 0.000 0.646 60 A CB -1.227 17.789 19.000 0.027 0.000 0.806 60 A HN 0.684 nan 8.150 nan 0.000 0.448 61 G N -0.951 107.916 108.800 0.112 0.000 2.453 61 G HA2 -0.259 3.701 3.960 0.000 0.000 0.215 61 G HA3 -0.259 3.701 3.960 0.000 0.000 0.215 61 G C 1.473 176.541 174.900 0.280 0.000 1.201 61 G CA 1.057 46.293 45.100 0.226 0.000 0.784 61 G HN 0.614 nan 8.290 nan 0.000 0.545 62 H N 0.963 120.167 119.070 0.224 0.000 2.353 62 H HA -0.091 4.465 4.556 0.000 0.000 0.298 62 H C 2.892 178.300 175.328 0.133 0.000 1.103 62 H CA 1.451 57.593 56.048 0.158 0.000 1.293 62 H CB -0.554 29.264 29.762 0.093 0.000 1.372 62 H HN 0.393 nan 8.280 nan 0.000 0.501 63 A N 0.429 123.392 122.820 0.239 0.000 1.929 63 A HA -0.123 4.197 4.320 0.000 0.000 0.216 63 A C 2.270 179.929 177.584 0.124 0.000 1.176 63 A CA 0.960 53.087 52.037 0.149 0.000 0.628 63 A CB -0.830 18.241 19.000 0.118 0.000 0.816 63 A HN 0.331 nan 8.150 nan 0.000 0.444 64 F N 0.146 120.096 119.950 0.001 0.000 2.325 64 F HA 0.011 4.538 4.527 0.000 0.000 0.299 64 F C 1.767 177.549 175.800 -0.029 0.000 1.090 64 F CA 0.912 58.849 58.000 -0.105 0.000 1.392 64 F CB -0.094 38.718 39.000 -0.312 0.000 1.053 64 F HN 0.194 nan 8.300 nan 0.000 0.521 65 L N -0.006 121.309 121.223 0.153 0.000 2.017 65 L HA -0.230 4.110 4.340 0.000 0.000 0.208 65 L C 2.264 179.127 176.870 -0.013 0.000 1.073 65 L CA 1.927 56.907 54.840 0.234 0.000 0.745 65 L CB -0.439 41.828 42.059 0.347 0.000 0.894 65 L HN 0.180 nan 8.230 nan 0.000 0.432 66 E N -0.403 119.793 120.200 -0.008 0.000 2.072 66 E HA -0.223 4.127 4.350 0.000 0.000 0.191 66 E C 1.709 178.240 176.600 -0.114 0.000 0.985 66 E CA 1.327 57.707 56.400 -0.034 0.000 0.801 66 E CB 0.086 29.786 29.700 -0.000 0.000 0.750 66 E HN 0.554 nan 8.360 nan 0.000 0.452 67 D N 0.062 120.345 120.400 -0.194 0.000 2.183 67 D HA -0.091 4.549 4.640 0.000 0.000 0.203 67 D C 1.779 177.859 176.300 -0.366 0.000 0.969 67 D CA 0.870 54.722 54.000 -0.247 0.000 0.842 67 D CB 0.044 40.706 40.800 -0.231 0.000 0.957 67 D HN 0.134 nan 8.370 nan 0.000 0.484 68 A N 1.377 123.862 122.820 -0.559 0.000 1.897 68 A HA -0.138 4.182 4.320 0.000 0.000 0.215 68 A C 2.189 179.632 177.584 -0.235 0.000 1.181 68 A CA 0.773 52.499 52.037 -0.517 0.000 0.620 68 A CB -0.282 18.357 19.000 -0.600 0.000 0.821 68 A HN 0.060 nan 8.150 nan 0.000 0.443 69 R N -0.680 119.731 120.500 -0.148 0.000 2.091 69 R HA -0.118 4.222 4.340 0.000 0.000 0.238 69 R C 2.438 178.692 176.300 -0.078 0.000 1.136 69 R CA 1.577 57.632 56.100 -0.076 0.000 0.959 69 R CB -0.361 29.914 30.300 -0.042 0.000 0.856 69 R HN 0.478 nan 8.270 nan 0.000 0.437 70 R N 0.400 120.842 120.500 -0.097 0.000 2.081 70 R HA -0.078 4.263 4.340 0.000 0.000 0.235 70 R C 2.345 178.596 176.300 -0.081 0.000 1.131 70 R CA 1.313 57.366 56.100 -0.077 0.000 0.960 70 R CB -0.258 29.994 30.300 -0.080 0.000 0.856 70 R HN 0.198 nan 8.270 nan 0.000 0.436 71 I N 0.555 121.046 120.570 -0.132 0.000 2.315 71 I HA -0.275 3.895 4.170 0.000 0.000 0.248 71 I C 2.095 178.153 176.117 -0.098 0.000 1.117 71 I CA 1.063 62.278 61.300 -0.143 0.000 1.404 71 I CB -0.055 37.793 38.000 -0.253 0.000 1.071 71 I HN 0.188 nan 8.210 nan 0.000 0.419 72 L N -0.025 121.144 121.223 -0.090 0.000 2.131 72 L HA -0.138 4.202 4.340 0.000 0.000 0.206 72 L C 2.539 179.429 176.870 0.033 0.000 1.087 72 L CA 1.022 55.862 54.840 0.001 0.000 0.767 72 L CB -0.590 41.471 42.059 0.004 0.000 0.917 72 L HN 0.242 nan 8.230 nan 0.000 0.441 73 E N 1.219 121.421 120.200 0.003 0.000 2.051 73 E HA -0.268 4.082 4.350 0.000 0.000 0.192 73 E C 2.068 178.680 176.600 0.020 0.000 0.991 73 E CA 1.445 57.850 56.400 0.009 0.000 0.799 73 E CB -0.298 29.399 29.700 -0.005 0.000 0.748 73 E HN 0.269 nan 8.360 nan 0.000 0.449 74 L N 0.002 121.235 121.223 0.016 0.000 2.093 74 L HA 0.061 4.401 4.340 0.000 0.000 0.208 74 L C 2.189 179.092 176.870 0.055 0.000 1.085 74 L CA 1.984 56.840 54.840 0.026 0.000 0.755 74 L CB -0.771 41.297 42.059 0.016 0.000 0.904 74 L HN 0.211 nan 8.230 nan 0.000 0.435 75 A N -0.384 122.492 122.820 0.095 0.000 1.877 75 A HA -0.070 4.250 4.320 0.000 0.000 0.216 75 A C 2.340 179.977 177.584 0.089 0.000 1.186 75 A CA 1.544 53.669 52.037 0.147 0.000 0.620 75 A CB -1.616 17.586 19.000 0.336 0.000 0.822 75 A HN 0.511 nan 8.150 nan 0.000 0.443 76 G N -0.769 108.077 108.800 0.077 0.000 2.421 76 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 76 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 76 G C 1.786 176.704 174.900 0.030 0.000 1.171 76 G CA 0.916 46.045 45.100 0.048 0.000 0.775 76 G HN 0.539 nan 8.290 nan 0.000 0.543 77 R N 0.297 120.814 120.500 0.027 0.000 2.096 77 R HA -0.027 4.313 4.340 0.000 0.000 0.235 77 R C 2.975 179.286 176.300 0.017 0.000 1.127 77 R CA 1.406 57.516 56.100 0.017 0.000 0.968 77 R CB -0.209 30.099 30.300 0.014 0.000 0.861 77 R HN 0.343 nan 8.270 nan 0.000 0.440 78 S N -0.278 115.437 115.700 0.024 0.000 2.402 78 S HA -0.064 4.406 4.470 0.000 0.000 0.229 78 S C 1.943 176.551 174.600 0.013 0.000 1.021 78 S CA 1.077 59.289 58.200 0.021 0.000 0.974 78 S CB -0.164 63.054 63.200 0.030 0.000 0.800 78 S HN 0.583 nan 8.310 nan 0.000 0.484 79 G N 2.110 110.917 108.800 0.012 0.000 2.418 79 G HA2 -0.214 3.747 3.960 0.000 0.000 0.217 79 G HA3 -0.214 3.747 3.960 0.000 0.000 0.217 79 G C 1.050 175.952 174.900 0.002 0.000 1.158 79 G CA 0.933 46.034 45.100 0.002 0.000 0.771 79 G HN 0.369 nan 8.290 nan 0.000 0.545 80 D N 0.552 120.955 120.400 0.005 0.000 2.084 80 D HA -0.056 4.584 4.640 0.000 0.000 0.194 80 D C 2.708 179.008 176.300 0.001 0.000 0.990 80 D CA 0.657 54.658 54.000 0.002 0.000 0.826 80 D CB -0.252 40.550 40.800 0.003 0.000 0.971 80 D HN 0.233 nan 8.370 nan 0.000 0.453 81 R N 0.555 121.056 120.500 0.003 0.000 2.083 81 R HA -0.113 4.228 4.340 0.000 0.000 0.237 81 R C 2.439 178.740 176.300 0.002 0.000 1.137 81 R CA 1.385 57.487 56.100 0.002 0.000 0.951 81 R CB -0.567 29.735 30.300 0.005 0.000 0.851 81 R HN 0.058 nan 8.270 nan 0.000 0.434 82 S N 0.388 116.089 115.700 0.002 0.000 2.374 82 S HA -0.187 4.283 4.470 0.000 0.000 0.227 82 S C 1.972 176.572 174.600 -0.001 0.000 1.037 82 S CA 1.430 59.630 58.200 0.000 0.000 1.024 82 S CB -0.024 63.175 63.200 -0.002 0.000 0.861 82 S HN 0.280 nan 8.310 nan 0.000 0.456 83 R N 0.011 120.509 120.500 -0.002 0.000 2.127 83 R HA 0.191 4.531 4.340 0.000 0.000 0.217 83 R C 2.670 178.968 176.300 -0.003 0.000 1.074 83 R CA 0.884 56.982 56.100 -0.003 0.000 0.991 83 R CB -0.474 29.823 30.300 -0.004 0.000 0.895 83 R HN 0.490 nan 8.270 nan 0.000 0.450 84 A N 1.217 124.035 122.820 -0.003 0.000 1.908 84 A HA -0.182 4.139 4.320 0.000 0.000 0.218 84 A C 2.312 179.895 177.584 -0.002 0.000 1.181 84 A CA 1.878 53.913 52.037 -0.004 0.000 0.627 84 A CB -0.631 18.365 19.000 -0.006 0.000 0.818 84 A HN 0.405 nan 8.150 nan 0.000 0.445 85 A N -0.275 122.545 122.820 -0.000 0.000 1.933 85 A HA 0.177 4.497 4.320 0.000 0.000 0.218 85 A C 2.487 180.071 177.584 0.000 0.000 1.175 85 A CA 1.999 54.038 52.037 0.002 0.000 0.628 85 A CB -0.962 18.040 19.000 0.004 0.000 0.814 85 A HN 1.094 nan 8.150 nan 0.000 0.444 86 A N -0.330 122.489 122.820 -0.001 0.000 1.933 86 A HA -0.146 4.174 4.320 0.000 0.000 0.218 86 A C 2.209 179.793 177.584 -0.001 0.000 1.175 86 A CA 1.479 53.515 52.037 -0.002 0.000 0.628 86 A CB -0.387 18.612 19.000 -0.002 0.000 0.814 86 A HN 0.534 nan 8.150 nan 0.000 0.444 87 R N -1.765 118.735 120.500 0.001 0.000 2.275 87 R HA 0.162 4.502 4.340 0.000 0.000 0.199 87 R C 1.242 177.548 176.300 0.010 0.000 0.989 87 R CA 0.567 56.669 56.100 0.003 0.000 1.016 87 R CB -0.059 30.241 30.300 0.001 0.000 0.918 87 R HN 0.708 nan 8.270 nan 0.000 0.473 88 G N 1.422 110.228 108.800 0.010 0.000 2.136 88 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 88 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 88 G C 0.088 175.003 174.900 0.025 0.000 0.989 88 G CA 0.399 45.514 45.100 0.025 0.000 0.682 88 G HN 0.283 nan 8.290 nan 0.000 0.522 89 D N -0.635 119.765 120.400 0.000 0.000 2.317 89 D HA 0.221 4.861 4.640 0.000 0.000 0.211 89 D C 1.396 177.680 176.300 -0.027 0.000 0.966 89 D CA 1.288 55.274 54.000 -0.024 0.000 0.876 89 D CB 0.424 41.209 40.800 -0.025 0.000 0.927 89 D HN 0.480 nan 8.370 nan 0.000 0.519 90 V N -1.294 118.616 119.914 -0.007 0.000 3.001 90 V HA 0.871 4.991 4.120 0.000 0.000 0.314 90 V C 0.417 176.522 176.094 0.018 0.000 1.099 90 V CA -0.480 61.819 62.300 -0.002 0.000 0.989 90 V CB 1.897 33.719 31.823 -0.001 0.000 1.040 90 V HN 0.245 nan 8.190 nan 0.000 0.434 91 G N 1.405 110.221 108.800 0.026 0.000 2.406 91 G HA2 0.096 4.056 3.960 0.000 0.000 0.680 91 G HA3 0.096 4.056 3.960 0.000 0.000 0.680 91 G C -1.180 173.761 174.900 0.069 0.000 1.338 91 G CA -0.505 44.621 45.100 0.044 0.000 0.941 91 G HN 0.919 nan 8.290 nan 0.000 0.633 92 E N 0.009 120.262 120.200 0.088 0.000 2.081 92 E HA 0.462 4.812 4.350 0.000 0.000 0.276 92 E C -0.150 176.549 176.600 0.165 0.000 0.950 92 E CA -0.873 55.591 56.400 0.106 0.000 0.776 92 E CB 1.049 30.798 29.700 0.081 0.000 1.094 92 E HN 0.625 nan 8.360 nan 0.000 0.402 93 L N 4.569 125.875 121.223 0.138 0.000 2.456 93 L HA 0.129 4.469 4.340 0.000 0.000 0.277 93 L C -0.230 176.718 176.870 0.130 0.000 1.124 93 L CA 0.452 55.370 54.840 0.130 0.000 0.880 93 L CB 0.997 42.970 42.059 -0.143 0.000 1.192 93 L HN 0.332 nan 8.230 nan 0.000 0.463 94 S N 4.331 120.168 115.700 0.228 0.000 2.448 94 S HA 0.553 5.023 4.470 0.000 0.000 0.279 94 S C -0.458 174.144 174.600 0.003 0.000 1.195 94 S CA -0.606 57.591 58.200 -0.005 0.000 1.051 94 S CB 0.189 63.253 63.200 -0.226 0.000 0.948 94 S HN 0.481 nan 8.310 nan 0.000 0.493 95 V N 4.170 124.101 119.914 0.027 0.000 2.604 95 V HA 0.862 4.982 4.120 0.000 0.000 0.305 95 V C 0.180 176.368 176.094 0.157 0.000 1.043 95 V CA -0.718 61.638 62.300 0.093 0.000 0.888 95 V CB 1.573 33.434 31.823 0.064 0.000 0.995 95 V HN 0.990 nan 8.190 nan 0.000 0.429 96 A N 4.032 126.979 122.820 0.211 0.000 2.384 96 A HA 1.038 5.358 4.320 0.000 0.000 0.312 96 A C -1.360 176.444 177.584 0.366 0.000 1.113 96 A CA -0.593 51.562 52.037 0.197 0.000 0.779 96 A CB 1.841 20.878 19.000 0.061 0.000 1.307 96 A HN 1.322 nan 8.150 nan 0.000 0.436 97 Y N -1.554 118.841 120.300 0.158 0.000 2.571 97 Y HA 0.806 5.356 4.550 0.000 0.000 0.341 97 Y C -1.608 174.378 175.900 0.143 0.000 1.076 97 Y CA -1.707 56.517 58.100 0.206 0.000 1.029 97 Y CB 1.182 39.730 38.460 0.147 0.000 1.308 97 Y HN 0.663 nan 8.280 nan 0.000 0.461 98 F N 2.107 122.114 119.950 0.096 0.000 2.563 98 F HA 0.798 5.326 4.527 0.001 0.000 0.316 98 F C 0.545 176.480 175.800 0.224 0.000 1.076 98 F CA 0.238 58.243 58.000 0.008 0.000 0.921 98 F CB 1.928 40.884 39.000 -0.073 0.000 1.209 98 F HN 1.177 nan 8.300 nan 0.000 0.462 99 G N 2.679 111.266 108.800 -0.355 0.000 2.598 99 G HA2 -0.253 3.708 3.960 0.000 0.000 0.244 99 G HA3 -0.253 3.708 3.960 0.000 0.000 0.244 99 G C 0.541 175.475 174.900 0.057 0.000 1.302 99 G CA 0.143 45.128 45.100 -0.191 0.000 0.903 99 G HN 1.418 nan 8.290 nan 0.000 0.575 100 T N -1.702 112.916 114.554 0.105 0.000 3.081 100 T HA 0.300 4.650 4.350 0.000 0.000 0.250 100 T C -0.187 174.618 174.700 0.174 0.000 1.100 100 T CA 1.211 63.458 62.100 0.245 0.000 1.038 100 T CB -0.107 68.889 68.868 0.214 0.000 0.962 100 T HN 0.403 nan 8.240 nan 0.000 0.516 101 P HA -0.052 nan 4.420 nan 0.000 0.217 101 P C 1.472 178.736 177.300 -0.059 0.000 1.148 101 P CA 0.437 63.569 63.100 0.052 0.000 0.828 101 P CB -0.174 31.596 31.700 0.116 0.000 0.783 102 I N -1.755 118.713 120.570 -0.170 0.000 2.335 102 I HA -0.257 3.913 4.170 0.000 0.000 0.251 102 I C 1.774 177.687 176.117 -0.340 0.000 1.129 102 I CA 1.534 62.578 61.300 -0.426 0.000 1.402 102 I CB -0.741 36.771 38.000 -0.813 0.000 1.069 102 I HN -0.044 nan 8.210 nan 0.000 0.424 103 Y N -0.527 119.710 120.300 -0.105 0.000 2.333 103 Y HA -0.199 4.351 4.550 0.000 0.000 0.290 103 Y C 2.576 178.428 175.900 -0.079 0.000 1.144 103 Y CA 1.310 59.371 58.100 -0.065 0.000 1.228 103 Y CB -0.135 38.325 38.460 -0.000 0.000 0.985 103 Y HN 0.179 nan 8.280 nan 0.000 0.542 104 R N -1.620 118.911 120.500 0.052 0.000 4.137 104 R HA 0.033 4.374 4.340 0.000 0.000 0.082 104 R C 1.880 178.166 176.300 -0.022 0.000 0.716 104 R CA 1.104 57.207 56.100 0.005 0.000 1.733 104 R CB -0.646 29.661 30.300 0.013 0.000 1.564 104 R HN 0.014 nan 8.270 nan 0.000 0.427 105 S N 1.717 117.411 115.700 -0.009 0.000 2.382 105 S HA -0.129 4.341 4.470 0.000 0.000 0.228 105 S C 1.759 176.325 174.600 -0.056 0.000 1.027 105 S CA 1.433 59.629 58.200 -0.006 0.000 0.991 105 S CB -0.468 62.750 63.200 0.029 0.000 0.823 105 S HN 0.248 nan 8.310 nan 0.000 0.469 106 L N 3.213 124.350 121.223 -0.142 0.000 2.044 106 L HA 0.155 4.495 4.340 0.000 0.000 0.205 106 L C -1.215 175.524 176.870 -0.219 0.000 1.075 106 L CA 1.388 56.038 54.840 -0.317 0.000 0.747 106 L CB -1.613 40.164 42.059 -0.470 0.000 0.903 106 L HN 0.077 nan 8.230 nan 0.000 0.435 107 P HA -0.214 nan 4.420 nan 0.000 0.216 107 P C 2.175 179.449 177.300 -0.044 0.000 1.157 107 P CA 1.761 64.797 63.100 -0.106 0.000 0.880 107 P CB -0.068 31.573 31.700 -0.099 0.000 0.791 108 L N -1.688 119.520 121.223 -0.024 0.000 2.056 108 L HA -0.144 4.196 4.340 0.000 0.000 0.207 108 L C 2.597 179.510 176.870 0.070 0.000 1.078 108 L CA 1.107 55.958 54.840 0.019 0.000 0.749 108 L CB -0.930 41.143 42.059 0.024 0.000 0.901 108 L HN -0.015 nan 8.230 nan 0.000 0.433 109 L N -0.156 121.118 121.223 0.084 0.000 2.013 109 L HA -0.287 4.053 4.340 0.000 0.000 0.212 109 L C 2.527 179.551 176.870 0.256 0.000 1.073 109 L CA 1.592 56.550 54.840 0.196 0.000 0.753 109 L CB -0.195 41.968 42.059 0.173 0.000 0.890 109 L HN 0.309 nan 8.230 nan 0.000 0.432 110 L N -1.033 120.289 121.223 0.166 0.000 2.141 110 L HA -0.210 4.130 4.340 0.000 0.000 0.209 110 L C 2.702 179.665 176.870 0.154 0.000 1.094 110 L CA 0.882 55.841 54.840 0.198 0.000 0.763 110 L CB -0.529 41.561 42.059 0.050 0.000 0.908 110 L HN 0.303 nan 8.230 nan 0.000 0.437 111 R N 0.550 121.092 120.500 0.070 0.000 2.092 111 R HA -0.149 4.191 4.340 0.000 0.000 0.231 111 R C 2.347 178.644 176.300 -0.006 0.000 1.119 111 R CA 1.364 57.477 56.100 0.021 0.000 0.970 111 R CB -0.154 30.150 30.300 0.006 0.000 0.864 111 R HN 0.308 nan 8.270 nan 0.000 0.440 112 A N 0.491 123.306 122.820 -0.010 0.000 1.898 112 A HA -0.181 4.139 4.320 0.000 0.000 0.216 112 A C 1.949 179.372 177.584 -0.268 0.000 1.181 112 A CA 1.235 53.182 52.037 -0.149 0.000 0.620 112 A CB -0.764 18.136 19.000 -0.166 0.000 0.819 112 A HN 0.541 nan 8.150 nan 0.000 0.442 113 F N 0.423 120.199 119.950 -0.290 0.000 2.102 113 F HA -0.095 4.432 4.527 0.000 0.000 0.298 113 F C 1.809 177.564 175.800 -0.075 0.000 1.105 113 F CA 1.695 59.608 58.000 -0.146 0.000 1.239 113 F CB -0.304 38.809 39.000 0.188 0.000 0.991 113 F HN 0.125 nan 8.300 nan 0.000 0.474 114 L N -0.598 120.484 121.223 -0.234 0.000 2.179 114 L HA -0.142 4.198 4.340 0.000 0.000 0.208 114 L C 2.301 179.017 176.870 -0.256 0.000 1.096 114 L CA 1.406 56.050 54.840 -0.327 0.000 0.779 114 L CB -0.845 41.153 42.059 -0.101 0.000 0.922 114 L HN 0.133 nan 8.230 nan 0.000 0.443 115 T N -1.023 113.425 114.554 -0.175 0.000 2.788 115 T HA -0.138 4.212 4.350 0.000 0.000 0.268 115 T C 1.912 176.519 174.700 -0.155 0.000 1.044 115 T CA 1.693 63.712 62.100 -0.135 0.000 1.139 115 T CB -0.032 68.782 68.868 -0.090 0.000 0.867 115 T HN 0.283 nan 8.240 nan 0.000 0.454 116 S N 0.600 116.178 115.700 -0.203 0.000 2.528 116 S HA 0.056 4.526 4.470 0.000 0.000 0.219 116 S C 0.796 175.274 174.600 -0.204 0.000 0.985 116 S CA 0.258 58.359 58.200 -0.165 0.000 0.914 116 S CB 0.303 63.428 63.200 -0.125 0.000 0.776 116 S HN 0.420 nan 8.310 nan 0.000 0.526 117 T N 2.695 117.048 114.554 -0.335 0.000 3.542 117 T HA 0.232 4.582 4.350 0.000 0.000 0.276 117 T C -2.498 172.020 174.700 -0.303 0.000 1.412 117 T CA -0.967 60.923 62.100 -0.350 0.000 1.664 117 T CB 1.378 69.893 68.868 -0.588 0.000 0.863 117 T HN 0.025 nan 8.240 nan 0.000 0.661 118 P HA -0.036 nan 4.420 nan 0.000 0.230 118 P C 1.272 178.505 177.300 -0.113 0.000 1.158 118 P CA 0.861 63.876 63.100 -0.142 0.000 0.769 118 P CB -0.307 31.333 31.700 -0.099 0.000 0.807 119 T N -3.904 110.585 114.554 -0.108 0.000 3.163 119 T HA 0.530 4.880 4.350 0.000 0.000 0.252 119 T C 0.800 175.459 174.700 -0.068 0.000 1.056 119 T CA -0.469 61.587 62.100 -0.073 0.000 0.947 119 T CB -0.207 68.629 68.868 -0.052 0.000 1.016 119 T HN 0.028 nan 8.240 nan 0.000 0.554 120 A N 1.995 124.748 122.820 -0.112 0.000 2.293 120 A HA 0.702 5.022 4.320 0.000 0.000 0.302 120 A C 0.693 178.261 177.584 -0.027 0.000 1.119 120 A CA -0.619 51.378 52.037 -0.066 0.000 0.823 120 A CB 0.615 19.521 19.000 -0.158 0.000 1.097 120 A HN 0.524 nan 8.150 nan 0.000 0.491 121 T N -1.798 112.775 114.554 0.032 0.000 2.938 121 T HA 0.735 5.085 4.350 0.000 0.000 0.285 121 T C -0.544 174.209 174.700 0.088 0.000 1.028 121 T CA -0.751 61.374 62.100 0.042 0.000 1.005 121 T CB 1.347 70.231 68.868 0.028 0.000 1.157 121 T HN 0.707 nan 8.240 nan 0.000 0.550 122 V N 1.496 121.447 119.914 0.061 0.000 2.841 122 V HA 0.721 4.841 4.120 0.000 0.000 0.310 122 V C -0.407 175.705 176.094 0.030 0.000 1.090 122 V CA -0.767 61.562 62.300 0.047 0.000 0.930 122 V CB 2.332 34.177 31.823 0.036 0.000 1.014 122 V HN 1.314 nan 8.190 nan 0.000 0.425 123 S N 4.947 120.664 115.700 0.028 0.000 2.536 123 S HA 0.885 5.355 4.470 0.000 0.000 0.298 123 S C -1.108 173.521 174.600 0.048 0.000 1.083 123 S CA -0.764 57.455 58.200 0.032 0.000 0.995 123 S CB 1.876 65.093 63.200 0.028 0.000 1.058 123 S HN 0.503 nan 8.310 nan 0.000 0.488 124 L N 1.734 123.003 121.223 0.076 0.000 2.346 124 L HA 0.704 5.045 4.340 0.000 0.000 0.274 124 L C -0.674 176.312 176.870 0.193 0.000 1.007 124 L CA -0.298 54.635 54.840 0.155 0.000 0.818 124 L CB 2.539 44.684 42.059 0.144 0.000 1.284 124 L HN 0.886 nan 8.230 nan 0.000 0.424 125 T N 0.029 114.712 114.554 0.214 0.000 3.011 125 T HA 0.205 4.555 4.350 0.000 0.000 0.303 125 T C -0.762 173.813 174.700 -0.208 0.000 0.997 125 T CA -0.679 61.462 62.100 0.068 0.000 1.007 125 T CB 0.804 69.681 68.868 0.015 0.000 1.017 125 T HN 0.473 nan 8.240 nan 0.000 0.443 126 H N 3.179 121.956 119.070 -0.490 0.000 3.064 126 H HA 0.425 4.981 4.556 0.000 0.000 0.329 126 H C -0.316 174.838 175.328 -0.290 0.000 1.020 126 H CA 0.727 56.326 56.048 -0.747 0.000 1.402 126 H CB 0.316 29.829 29.762 -0.414 0.000 1.379 126 H HN 0.529 nan 8.280 nan 0.000 0.594 127 M N 3.804 122.929 119.600 -0.791 0.000 2.333 127 M HA 0.130 4.611 4.480 0.000 0.000 0.286 127 M C -0.609 175.466 176.300 -0.375 0.000 1.113 127 M CA -0.643 54.433 55.300 -0.375 0.000 0.959 127 M CB 1.750 34.233 32.600 -0.196 0.000 1.776 127 M HN 0.810 nan 8.290 nan 0.000 0.492 128 T N 0.128 114.498 114.554 -0.307 0.000 2.855 128 T HA 0.204 4.554 4.350 0.000 0.000 0.314 128 T C 0.824 175.303 174.700 -0.367 0.000 1.077 128 T CA -0.255 61.534 62.100 -0.517 0.000 1.095 128 T CB 0.856 69.523 68.868 -0.334 0.000 0.987 128 T HN 0.765 nan 8.240 nan 0.000 0.546 129 K N 0.659 120.792 120.400 -0.446 0.000 2.152 129 K HA -0.127 4.193 4.320 0.000 0.000 0.206 129 K C 1.761 178.334 176.600 -0.044 0.000 1.048 129 K CA 1.653 57.861 56.287 -0.132 0.000 0.933 129 K CB -0.069 32.342 32.500 -0.149 0.000 0.721 129 K HN 0.579 nan 8.250 nan 0.000 0.447 130 D N 0.685 121.023 120.400 -0.103 0.000 2.137 130 D HA -0.103 4.537 4.640 0.000 0.000 0.202 130 D C 1.648 177.909 176.300 -0.066 0.000 0.970 130 D CA 0.972 54.936 54.000 -0.061 0.000 0.837 130 D CB -0.006 40.760 40.800 -0.056 0.000 0.981 130 D HN 0.261 nan 8.370 nan 0.000 0.475 131 E N 0.699 120.850 120.200 -0.082 0.000 2.118 131 E HA -0.183 4.167 4.350 0.000 0.000 0.195 131 E C 2.128 178.689 176.600 -0.065 0.000 0.992 131 E CA 0.768 57.126 56.400 -0.070 0.000 0.804 131 E CB -0.002 29.654 29.700 -0.074 0.000 0.741 131 E HN 0.359 nan 8.360 nan 0.000 0.458 132 Q N 0.049 119.816 119.800 -0.055 0.000 2.124 132 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 132 Q C 2.327 178.286 176.000 -0.067 0.000 0.977 132 Q CA 1.220 57.005 55.803 -0.030 0.000 0.850 132 Q CB 0.099 28.871 28.738 0.056 0.000 0.901 132 Q HN 0.183 nan 8.270 nan 0.000 0.429 133 V N 1.241 121.103 119.914 -0.087 0.000 2.379 133 V HA -0.248 3.872 4.120 0.000 0.000 0.245 133 V C 2.242 178.219 176.094 -0.195 0.000 1.044 133 V CA 2.066 64.258 62.300 -0.180 0.000 1.036 133 V CB -0.580 31.113 31.823 -0.218 0.000 0.664 133 V HN 0.472 nan 8.190 nan 0.000 0.453 134 E N 0.831 120.952 120.200 -0.131 0.000 2.150 134 E HA -0.148 4.202 4.350 0.000 0.000 0.193 134 E C 2.167 178.719 176.600 -0.080 0.000 0.985 134 E CA 1.485 57.826 56.400 -0.098 0.000 0.814 134 E CB -0.438 29.224 29.700 -0.064 0.000 0.752 134 E HN 0.521 nan 8.360 nan 0.000 0.466 135 G N 1.106 109.861 108.800 -0.075 0.000 2.430 135 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 135 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 135 G C 1.562 176.421 174.900 -0.067 0.000 1.146 135 G CA 0.346 45.406 45.100 -0.066 0.000 0.793 135 G HN 0.190 nan 8.290 nan 0.000 0.537 136 L N -0.083 121.095 121.223 -0.075 0.000 2.005 136 L HA 0.042 4.382 4.340 0.000 0.000 0.207 136 L C 2.885 179.727 176.870 -0.047 0.000 1.072 136 L CA 0.651 55.456 54.840 -0.058 0.000 0.744 136 L CB -0.356 41.656 42.059 -0.079 0.000 0.895 136 L HN 0.173 nan 8.230 nan 0.000 0.433 137 L N -0.412 120.765 121.223 -0.076 0.000 2.079 137 L HA -0.213 4.127 4.340 0.000 0.000 0.210 137 L C 2.625 179.478 176.870 -0.028 0.000 1.081 137 L CA 1.276 56.084 54.840 -0.052 0.000 0.752 137 L CB -0.673 41.341 42.059 -0.075 0.000 0.896 137 L HN 0.255 nan 8.230 nan 0.000 0.433 138 A N -0.807 121.991 122.820 -0.036 0.000 2.169 138 A HA 0.246 4.567 4.320 0.000 0.000 0.212 138 A C 1.879 179.449 177.584 -0.023 0.000 1.153 138 A CA 0.849 52.871 52.037 -0.026 0.000 0.756 138 A CB -0.355 18.626 19.000 -0.031 0.000 0.813 138 A HN 0.536 nan 8.150 nan 0.000 0.471 139 G N -1.994 106.790 108.800 -0.027 0.000 2.179 139 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 139 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 139 G C 0.975 175.821 174.900 -0.090 0.000 0.977 139 G CA 1.090 46.172 45.100 -0.029 0.000 0.641 139 G HN 0.407 nan 8.290 nan 0.000 0.533 140 T N 0.307 114.808 114.554 -0.089 0.000 2.833 140 T HA 0.202 4.552 4.350 0.000 0.000 0.269 140 T C 1.228 175.825 174.700 -0.173 0.000 1.054 140 T CA 1.612 63.647 62.100 -0.108 0.000 1.135 140 T CB -0.217 68.609 68.868 -0.071 0.000 0.869 140 T HN 1.098 nan 8.240 nan 0.000 0.466 141 I N -2.910 117.550 120.570 -0.182 0.000 2.865 141 I HA 0.504 4.674 4.170 0.000 0.000 0.302 141 I C 0.294 176.288 176.117 -0.204 0.000 1.140 141 I CA -1.017 60.154 61.300 -0.216 0.000 1.021 141 I CB 1.854 39.802 38.000 -0.087 0.000 1.233 141 I HN -0.119 nan 8.210 nan 0.000 0.427 142 H N 2.267 121.334 119.070 -0.004 0.000 2.553 142 H HA 0.519 5.075 4.556 0.000 0.000 0.276 142 H C -0.126 175.222 175.328 0.033 0.000 0.979 142 H CA 0.428 56.475 56.048 -0.002 0.000 1.268 142 H CB 1.334 31.071 29.762 -0.042 0.000 1.450 142 H HN 0.382 nan 8.280 nan 0.000 0.527 143 V N 0.296 120.294 119.914 0.141 0.000 3.023 143 V HA 0.626 4.746 4.120 0.000 0.000 0.294 143 V C -1.141 175.022 176.094 0.116 0.000 1.324 143 V CA -0.590 61.793 62.300 0.140 0.000 0.979 143 V CB 1.985 33.930 31.823 0.203 0.000 1.093 143 V HN 0.288 nan 8.190 nan 0.000 0.434 144 G N 4.145 112.951 108.800 0.010 0.000 2.542 144 G HA2 0.763 4.723 3.960 0.000 0.000 0.311 144 G HA3 0.763 4.723 3.960 0.000 0.000 0.311 144 G C -1.822 173.118 174.900 0.068 0.000 1.298 144 G CA -0.530 44.635 45.100 0.109 0.000 0.973 144 G HN 0.521 nan 8.290 nan 0.000 0.487 145 F N 0.720 120.889 119.950 0.365 0.000 2.507 145 F HA 0.774 5.302 4.527 0.000 0.000 0.325 145 F C 0.616 176.678 175.800 0.435 0.000 1.116 145 F CA -0.227 58.018 58.000 0.408 0.000 0.930 145 F CB 2.807 41.984 39.000 0.294 0.000 1.146 145 F HN 0.613 nan 8.300 nan 0.000 0.447 146 S N 1.623 117.629 115.700 0.511 0.000 2.930 146 S HA 0.508 4.978 4.470 0.000 0.000 0.306 146 S C 0.438 175.060 174.600 0.038 0.000 1.238 146 S CA -0.636 57.647 58.200 0.138 0.000 1.000 146 S CB 1.155 64.163 63.200 -0.320 0.000 1.342 146 S HN 0.625 nan 8.310 nan 0.000 0.575 147 R N -0.729 119.690 120.500 -0.136 0.000 2.098 147 R HA 0.337 4.677 4.340 0.000 0.000 0.203 147 R C -0.477 175.494 176.300 -0.549 0.000 1.166 147 R CA 0.671 56.595 56.100 -0.294 0.000 1.090 147 R CB -0.059 30.099 30.300 -0.237 0.000 0.992 147 R HN 0.428 nan 8.270 nan 0.000 0.477 148 F N 0.575 120.457 119.950 -0.113 0.000 2.467 148 F HA 0.417 4.944 4.527 0.000 0.000 0.336 148 F C -0.458 175.190 175.800 -0.254 0.000 1.123 148 F CA -0.932 57.024 58.000 -0.073 0.000 0.964 148 F CB 1.308 40.305 39.000 -0.006 0.000 1.136 148 F HN -0.193 nan 8.300 nan 0.000 0.447 149 F N 2.470 122.532 119.950 0.186 0.000 2.508 149 F HA 0.640 5.167 4.527 0.000 0.000 0.325 149 F C -2.019 173.833 175.800 0.086 0.000 1.090 149 F CA -2.351 55.707 58.000 0.097 0.000 0.945 149 F CB 1.203 40.218 39.000 0.026 0.000 1.156 149 F HN 0.263 nan 8.300 nan 0.000 0.463 150 P HA 0.240 nan 4.420 nan 0.000 0.272 150 P C -0.385 177.012 177.300 0.161 0.000 1.223 150 P CA -0.510 62.689 63.100 0.166 0.000 0.784 150 P CB 0.658 32.434 31.700 0.127 0.000 0.923 151 R N 1.556 122.119 120.500 0.104 0.000 2.615 151 R HA 0.340 4.680 4.340 0.000 0.000 0.270 151 R C 0.019 176.380 176.300 0.102 0.000 1.081 151 R CA -0.074 56.070 56.100 0.074 0.000 1.154 151 R CB 0.427 30.745 30.300 0.030 0.000 1.063 151 R HN 0.655 nan 8.270 nan 0.000 0.519 152 H N 1.421 120.472 119.070 -0.032 0.000 3.038 152 H HA 0.156 4.712 4.556 0.000 0.000 0.362 152 H C -1.912 173.388 175.328 -0.047 0.000 1.167 152 H CA -1.590 54.436 56.048 -0.036 0.000 1.197 152 H CB 2.428 32.164 29.762 -0.042 0.000 1.840 152 H HN 0.318 nan 8.280 nan 0.000 0.540 153 P HA -0.144 nan 4.420 nan 0.000 0.216 153 P C 1.078 178.399 177.300 0.035 0.000 1.167 153 P CA 2.194 65.281 63.100 -0.022 0.000 0.914 153 P CB -0.024 31.641 31.700 -0.058 0.000 0.793 154 G N -2.136 106.725 108.800 0.102 0.000 3.284 154 G HA2 0.216 4.177 3.960 0.000 0.000 0.236 154 G HA3 0.216 4.177 3.960 0.000 0.000 0.236 154 G C 0.143 175.047 174.900 0.007 0.000 1.158 154 G CA -0.035 45.096 45.100 0.052 0.000 0.774 154 G HN 0.113 nan 8.290 nan 0.000 0.545 155 I N 0.823 121.383 120.570 -0.017 0.000 2.378 155 I HA 0.362 4.532 4.170 0.000 0.000 0.291 155 I C -0.377 175.609 176.117 -0.219 0.000 0.992 155 I CA -1.410 59.810 61.300 -0.133 0.000 1.154 155 I CB 1.600 39.520 38.000 -0.134 0.000 1.315 155 I HN 0.062 nan 8.210 nan 0.000 0.448 156 E N 5.863 125.817 120.200 -0.410 0.000 2.231 156 E HA 0.564 4.914 4.350 0.000 0.000 0.277 156 E C -1.106 175.107 176.600 -0.645 0.000 0.999 156 E CA -0.604 55.496 56.400 -0.500 0.000 0.827 156 E CB 1.532 30.876 29.700 -0.594 0.000 1.101 156 E HN 0.445 nan 8.360 nan 0.000 0.393 157 I N 3.857 124.181 120.570 -0.409 0.000 2.377 157 I HA 0.258 4.428 4.170 0.000 0.000 0.293 157 I C -0.859 175.109 176.117 -0.249 0.000 0.987 157 I CA -0.894 60.201 61.300 -0.342 0.000 1.185 157 I CB 1.791 39.695 38.000 -0.160 0.000 1.341 157 I HN 0.261 nan 8.210 nan 0.000 0.455 158 V N 5.819 125.606 119.914 -0.212 0.000 2.444 158 V HA 0.319 4.439 4.120 0.000 0.000 0.294 158 V C -0.304 175.768 176.094 -0.036 0.000 1.022 158 V CA -0.931 61.317 62.300 -0.087 0.000 0.850 158 V CB 1.593 33.403 31.823 -0.023 0.000 0.992 158 V HN 0.612 nan 8.190 nan 0.000 0.426 159 N N 4.913 123.604 118.700 -0.014 0.000 2.401 159 N HA 0.391 5.131 4.740 0.000 0.000 0.255 159 N C 0.616 176.131 175.510 0.009 0.000 1.110 159 N CA -0.111 52.941 53.050 0.003 0.000 0.949 159 N CB 2.176 40.664 38.487 0.001 0.000 1.110 159 N HN 0.569 nan 8.380 nan 0.000 0.490 160 I N 0.654 121.241 120.570 0.029 0.000 2.522 160 I HA 0.143 4.313 4.170 0.000 0.000 0.240 160 I C 1.026 177.158 176.117 0.025 0.000 1.078 160 I CA 0.608 61.928 61.300 0.032 0.000 1.422 160 I CB 0.084 38.133 38.000 0.082 0.000 1.188 160 I HN 0.452 nan 8.210 nan 0.000 0.442 161 A N -0.539 122.302 122.820 0.036 0.000 2.583 161 A HA 0.686 5.006 4.320 0.000 0.000 0.289 161 A C -1.492 176.106 177.584 0.024 0.000 1.151 161 A CA -0.609 51.444 52.037 0.027 0.000 0.695 161 A CB 1.446 20.465 19.000 0.032 0.000 1.290 161 A HN 0.077 nan 8.150 nan 0.000 0.419 162 Q N 0.546 120.360 119.800 0.023 0.000 2.345 162 Q HA 0.535 4.876 4.340 0.000 0.000 0.268 162 Q C -1.253 174.769 176.000 0.037 0.000 1.054 162 Q CA -0.397 55.422 55.803 0.026 0.000 0.835 162 Q CB 2.338 31.089 28.738 0.022 0.000 1.339 162 Q HN 0.740 nan 8.270 nan 0.000 0.447 163 E N 1.268 121.497 120.200 0.049 0.000 2.234 163 E HA 0.258 4.608 4.350 0.000 0.000 0.266 163 E C -1.124 175.523 176.600 0.078 0.000 0.877 163 E CA -0.674 55.765 56.400 0.065 0.000 0.758 163 E CB 1.752 31.491 29.700 0.065 0.000 1.170 163 E HN 0.396 nan 8.360 nan 0.000 0.415 164 D N 1.872 122.322 120.400 0.082 0.000 2.368 164 D HA 0.196 4.836 4.640 0.000 0.000 0.240 164 D C 0.020 176.371 176.300 0.084 0.000 1.169 164 D CA 0.200 54.221 54.000 0.036 0.000 0.906 164 D CB 0.829 41.609 40.800 -0.034 0.000 1.187 164 D HN 0.225 nan 8.370 nan 0.000 0.435 165 L N 1.051 122.278 121.223 0.007 0.000 2.344 165 L HA 0.426 4.767 4.340 0.000 0.000 0.272 165 L C -0.692 176.144 176.870 -0.057 0.000 1.035 165 L CA -0.804 54.094 54.840 0.097 0.000 0.807 165 L CB 0.684 42.810 42.059 0.111 0.000 1.237 165 L HN 0.293 nan 8.230 nan 0.000 0.442 166 Y N 1.087 121.449 120.300 0.103 0.000 2.442 166 Y HA 0.388 4.938 4.550 0.000 0.000 0.344 166 Y C -0.264 175.735 175.900 0.166 0.000 0.976 166 Y CA -0.688 57.485 58.100 0.122 0.000 1.040 166 Y CB 2.271 40.795 38.460 0.107 0.000 1.228 166 Y HN 0.341 nan 8.280 nan 0.000 0.451 167 L N 3.323 124.689 121.223 0.237 0.000 2.380 167 L HA 0.725 5.066 4.340 0.000 0.000 0.273 167 L C -0.357 176.618 176.870 0.175 0.000 1.138 167 L CA 0.090 54.997 54.840 0.113 0.000 0.832 167 L CB 0.429 42.417 42.059 -0.118 0.000 1.124 167 L HN 0.695 nan 8.230 nan 0.000 0.454 168 A N 5.947 128.817 122.820 0.083 0.000 2.304 168 A HA 0.721 5.041 4.320 0.000 0.000 0.314 168 A C -0.867 176.635 177.584 -0.137 0.000 1.187 168 A CA -0.166 51.819 52.037 -0.087 0.000 0.810 168 A CB 1.078 20.067 19.000 -0.019 0.000 1.183 168 A HN 0.980 nan 8.150 nan 0.000 0.487 169 V N -0.016 119.787 119.914 -0.185 0.000 3.102 169 V HA 0.536 4.656 4.120 0.000 0.000 0.312 169 V C 0.224 176.292 176.094 -0.042 0.000 1.135 169 V CA -0.977 61.281 62.300 -0.071 0.000 1.022 169 V CB 1.218 33.044 31.823 0.004 0.000 1.056 169 V HN 0.952 nan 8.190 nan 0.000 0.436 170 H N 1.502 120.530 119.070 -0.070 0.000 2.948 170 H HA 0.085 4.641 4.556 0.000 0.000 0.351 170 H C 1.626 176.935 175.328 -0.030 0.000 1.079 170 H CA 0.912 56.928 56.048 -0.054 0.000 1.407 170 H CB 1.131 30.880 29.762 -0.022 0.000 1.373 170 H HN 0.872 nan 8.280 nan 0.000 0.605 171 R N 1.391 121.624 120.500 -0.444 0.000 2.139 171 R HA -0.181 4.159 4.340 0.000 0.000 0.243 171 R C 2.012 178.214 176.300 -0.164 0.000 1.145 171 R CA 1.839 57.769 56.100 -0.283 0.000 0.976 171 R CB -0.447 29.667 30.300 -0.311 0.000 0.866 171 R HN 0.541 nan 8.270 nan 0.000 0.449 172 S N 0.616 116.219 115.700 -0.162 0.000 2.382 172 S HA -0.122 4.348 4.470 0.000 0.000 0.228 172 S C 1.683 176.312 174.600 0.048 0.000 1.027 172 S CA 0.768 58.971 58.200 0.005 0.000 0.991 172 S CB -0.078 63.204 63.200 0.137 0.000 0.823 172 S HN 0.390 nan 8.310 nan 0.000 0.469 173 Q N 1.580 121.435 119.800 0.091 0.000 2.403 173 Q HA 0.172 4.512 4.340 0.000 0.000 0.203 173 Q C 2.259 178.356 176.000 0.161 0.000 0.932 173 Q CA 0.769 56.652 55.803 0.133 0.000 0.945 173 Q CB -0.292 28.578 28.738 0.220 0.000 1.045 173 Q HN 0.845 nan 8.270 nan 0.000 0.511 174 S N 0.329 116.090 115.700 0.103 0.000 2.372 174 S HA -0.205 4.265 4.470 0.000 0.000 0.227 174 S C 2.073 176.753 174.600 0.133 0.000 1.044 174 S CA 1.485 59.758 58.200 0.122 0.000 1.050 174 S CB -1.029 62.201 63.200 0.049 0.000 0.901 174 S HN 0.458 nan 8.310 nan 0.000 0.447 175 G N 1.875 110.709 108.800 0.056 0.000 2.469 175 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 175 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 175 G C 1.428 176.297 174.900 -0.052 0.000 1.136 175 G CA 0.987 46.094 45.100 0.013 0.000 0.759 175 G HN 0.574 nan 8.290 nan 0.000 0.562 176 K N -0.896 119.409 120.400 -0.157 0.000 2.228 176 K HA -0.129 4.191 4.320 0.000 0.000 0.205 176 K C 1.668 177.818 176.600 -0.750 0.000 1.045 176 K CA 1.451 57.419 56.287 -0.531 0.000 0.931 176 K CB -0.170 31.782 32.500 -0.914 0.000 0.727 176 K HN 0.540 nan 8.250 nan 0.000 0.458 177 F N -2.018 117.954 119.950 0.035 0.000 2.658 177 F HA 0.227 4.754 4.527 0.000 0.000 0.293 177 F C 1.367 177.193 175.800 0.044 0.000 0.986 177 F CA 0.168 58.194 58.000 0.043 0.000 1.182 177 F CB 0.352 39.385 39.000 0.055 0.000 0.965 177 F HN 0.110 nan 8.300 nan 0.000 0.659 178 G N 1.435 110.370 108.800 0.224 0.000 2.498 178 G HA2 -0.246 3.714 3.960 0.000 0.000 0.245 178 G HA3 -0.246 3.714 3.960 0.000 0.000 0.245 178 G C 0.785 175.786 174.900 0.168 0.000 1.204 178 G CA 0.171 45.361 45.100 0.149 0.000 0.933 178 G HN 0.039 nan 8.290 nan 0.000 0.574 179 K N 0.972 121.452 120.400 0.133 0.000 2.262 179 K HA 0.209 4.529 4.320 0.000 0.000 0.200 179 K C 1.450 178.129 176.600 0.132 0.000 1.049 179 K CA 1.896 58.264 56.287 0.136 0.000 0.979 179 K CB -0.018 32.545 32.500 0.104 0.000 0.773 179 K HN 1.225 nan 8.250 nan 0.000 0.474 180 T N -1.654 112.966 114.554 0.110 0.000 2.841 180 T HA 0.627 4.977 4.350 0.000 0.000 0.296 180 T C -0.232 174.529 174.700 0.103 0.000 1.166 180 T CA -0.954 61.193 62.100 0.078 0.000 1.007 180 T CB 1.888 70.777 68.868 0.034 0.000 1.253 180 T HN 0.300 nan 8.240 nan 0.000 0.511 181 C N -0.468 118.873 119.300 0.068 0.000 3.321 181 C HA 0.900 5.360 4.460 0.000 0.000 0.329 181 C C -1.516 173.494 174.990 0.033 0.000 1.394 181 C CA -1.039 58.036 59.018 0.094 0.000 1.291 181 C CB 1.166 28.990 27.740 0.139 0.000 1.606 181 C HN 1.105 nan 8.230 nan 0.000 0.463 182 K N 0.607 121.033 120.400 0.044 0.000 2.238 182 K HA 0.533 4.853 4.320 0.000 0.000 0.239 182 K C 0.894 177.491 176.600 -0.005 0.000 0.987 182 K CA -0.697 55.592 56.287 0.002 0.000 0.857 182 K CB 1.724 34.232 32.500 0.014 0.000 1.154 182 K HN 0.832 nan 8.250 nan 0.000 0.439 183 L N 1.113 122.288 121.223 -0.080 0.000 2.042 183 L HA -0.242 4.098 4.340 0.000 0.000 0.210 183 L C 2.113 179.025 176.870 0.069 0.000 1.076 183 L CA 1.807 56.554 54.840 -0.155 0.000 0.749 183 L CB -0.388 41.444 42.059 -0.378 0.000 0.893 183 L HN 0.759 nan 8.230 nan 0.000 0.432 184 A N -0.797 122.062 122.820 0.065 0.000 2.172 184 A HA -0.169 4.151 4.320 0.000 0.000 0.216 184 A C 1.658 179.315 177.584 0.122 0.000 1.154 184 A CA 1.369 53.470 52.037 0.106 0.000 0.701 184 A CB -0.374 18.665 19.000 0.065 0.000 0.789 184 A HN 0.362 nan 8.150 nan 0.000 0.465 185 D N -0.168 120.312 120.400 0.133 0.000 2.348 185 D HA -0.010 4.630 4.640 0.000 0.000 0.216 185 D C 1.223 177.669 176.300 0.244 0.000 0.970 185 D CA 0.728 54.836 54.000 0.180 0.000 0.889 185 D CB -0.015 40.921 40.800 0.227 0.000 0.912 185 D HN 0.492 nan 8.370 nan 0.000 0.524 186 L N 0.534 121.899 121.223 0.236 0.000 2.667 186 L HA 0.220 4.560 4.340 0.000 0.000 0.232 186 L C 1.951 178.934 176.870 0.189 0.000 1.138 186 L CA -0.144 54.845 54.840 0.248 0.000 0.921 186 L CB 0.127 42.358 42.059 0.286 0.000 1.180 186 L HN -0.066 nan 8.230 nan 0.000 0.487 187 R N 0.718 121.311 120.500 0.156 0.000 2.285 187 R HA -0.002 4.338 4.340 0.000 0.000 0.213 187 R C 1.551 177.872 176.300 0.035 0.000 1.068 187 R CA 1.144 57.289 56.100 0.075 0.000 1.004 187 R CB -0.291 30.050 30.300 0.068 0.000 0.873 187 R HN 0.218 nan 8.270 nan 0.000 0.467 188 A N 1.007 123.867 122.820 0.067 0.000 2.390 188 A HA 0.291 4.611 4.320 0.000 0.000 0.232 188 A C 0.300 177.921 177.584 0.062 0.000 1.233 188 A CA -0.407 51.660 52.037 0.051 0.000 0.907 188 A CB 0.754 19.789 19.000 0.057 0.000 0.967 188 A HN 0.071 nan 8.150 nan 0.000 0.512 189 V N 2.109 122.070 119.914 0.080 0.000 2.432 189 V HA 0.165 4.285 4.120 0.000 0.000 0.275 189 V C -0.199 175.906 176.094 0.017 0.000 1.043 189 V CA -0.729 61.620 62.300 0.082 0.000 0.925 189 V CB 1.156 33.042 31.823 0.105 0.000 0.985 189 V HN 0.356 nan 8.190 nan 0.000 0.466 190 E N 5.342 125.551 120.200 0.016 0.000 2.104 190 E HA 0.276 4.626 4.350 0.000 0.000 0.278 190 E C -0.615 175.980 176.600 -0.008 0.000 1.127 190 E CA -0.006 56.388 56.400 -0.009 0.000 0.897 190 E CB 1.084 30.782 29.700 -0.003 0.000 1.043 190 E HN 0.503 nan 8.360 nan 0.000 0.410 191 L N 2.315 123.520 121.223 -0.029 0.000 2.307 191 L HA 0.274 4.615 4.340 0.000 0.000 0.282 191 L C 0.588 177.462 176.870 0.007 0.000 1.051 191 L CA -0.372 54.462 54.840 -0.009 0.000 0.804 191 L CB 1.265 43.304 42.059 -0.032 0.000 1.197 191 L HN 0.233 nan 8.230 nan 0.000 0.431 192 T N 4.408 118.990 114.554 0.047 0.000 2.770 192 T HA 0.534 4.884 4.350 0.000 0.000 0.297 192 T C 0.118 174.910 174.700 0.154 0.000 0.997 192 T CA -0.333 61.815 62.100 0.080 0.000 0.949 192 T CB 0.517 69.432 68.868 0.078 0.000 0.941 192 T HN 0.272 nan 8.240 nan 0.000 0.457 193 L N 3.525 124.819 121.223 0.117 0.000 2.492 193 L HA 0.865 5.205 4.340 0.000 0.000 0.263 193 L C -0.485 176.543 176.870 0.263 0.000 1.062 193 L CA -1.154 53.739 54.840 0.089 0.000 0.817 193 L CB 0.933 42.949 42.059 -0.072 0.000 1.441 193 L HN 0.695 nan 8.230 nan 0.000 0.493 194 F N -2.097 117.948 119.950 0.158 0.000 2.769 194 F HA 0.610 5.137 4.527 0.000 0.000 0.313 194 F C -3.109 172.843 175.800 0.253 0.000 1.146 194 F CA -1.946 56.152 58.000 0.164 0.000 0.934 194 F CB 0.402 39.479 39.000 0.128 0.000 1.283 194 F HN 0.086 nan 8.300 nan 0.000 0.443 195 P HA 0.375 nan 4.420 nan 0.000 0.281 195 P C -1.304 176.144 177.300 0.247 0.000 1.264 195 P CA -0.588 62.730 63.100 0.364 0.000 0.824 195 P CB 1.434 33.372 31.700 0.398 0.000 1.092 196 R N -0.071 120.553 120.500 0.205 0.000 2.459 196 R HA 0.619 4.959 4.340 0.000 0.000 0.281 196 R C 0.681 177.079 176.300 0.163 0.000 1.050 196 R CA -0.114 56.071 56.100 0.143 0.000 1.055 196 R CB 0.097 30.459 30.300 0.103 0.000 1.045 196 R HN 0.734 nan 8.270 nan 0.000 0.495 197 G N 1.448 110.319 108.800 0.117 0.000 2.780 197 G HA2 -0.257 3.704 3.960 0.000 0.000 0.237 197 G HA3 -0.257 3.704 3.960 0.000 0.000 0.237 197 G C 0.348 175.288 174.900 0.066 0.000 1.965 197 G CA -0.429 44.729 45.100 0.096 0.000 1.577 197 G HN 0.922 nan 8.290 nan 0.000 0.543 198 G N 2.161 111.009 108.800 0.079 0.000 2.789 198 G HA2 0.465 4.425 3.960 0.000 0.000 0.281 198 G HA3 0.465 4.425 3.960 0.000 0.000 0.281 198 G C 0.392 175.310 174.900 0.031 0.000 0.708 198 G CA 0.404 45.472 45.100 -0.054 0.000 2.067 198 G HN 0.603 nan 8.290 nan 0.000 0.554 199 R N 1.562 122.072 120.500 0.016 0.000 2.668 199 R HA 0.380 4.720 4.340 0.000 0.000 0.279 199 R C -2.035 174.266 176.300 0.002 0.000 0.976 199 R CA -1.711 54.400 56.100 0.018 0.000 0.978 199 R CB 1.132 31.436 30.300 0.008 0.000 1.133 199 R HN 0.226 nan 8.270 nan 0.000 0.484 200 P HA -0.105 nan 4.420 nan 0.000 0.259 200 P C -0.675 176.627 177.300 0.004 0.000 1.163 200 P CA 0.477 63.540 63.100 -0.061 0.000 0.760 200 P CB 0.492 32.121 31.700 -0.118 0.000 0.762 201 S N 1.977 117.679 115.700 0.003 0.000 2.751 201 S HA 0.400 4.871 4.470 0.000 0.000 0.310 201 S C 0.757 175.446 174.600 0.149 0.000 1.128 201 S CA -0.757 57.536 58.200 0.156 0.000 0.931 201 S CB 0.888 64.194 63.200 0.177 0.000 1.177 201 S HN 0.282 nan 8.310 nan 0.000 0.530 202 F N 1.718 121.744 119.950 0.127 0.000 2.095 202 F HA 0.025 4.552 4.527 0.000 0.000 0.298 202 F C 2.476 178.234 175.800 -0.070 0.000 1.104 202 F CA 1.970 60.015 58.000 0.075 0.000 1.232 202 F CB -1.119 37.875 39.000 -0.010 0.000 0.987 202 F HN 0.757 nan 8.300 nan 0.000 0.475 203 A N 0.426 123.111 122.820 -0.225 0.000 1.892 203 A HA -0.264 4.056 4.320 0.000 0.000 0.218 203 A C 2.054 179.478 177.584 -0.268 0.000 1.188 203 A CA 2.200 54.045 52.037 -0.320 0.000 0.631 203 A CB -1.230 17.694 19.000 -0.126 0.000 0.822 203 A HN 0.506 nan 8.150 nan 0.000 0.447 204 D N -0.804 119.485 120.400 -0.185 0.000 2.123 204 D HA -0.168 4.472 4.640 0.000 0.000 0.196 204 D C 1.878 178.049 176.300 -0.215 0.000 0.992 204 D CA 1.754 55.650 54.000 -0.174 0.000 0.833 204 D CB -0.338 40.359 40.800 -0.172 0.000 0.954 204 D HN 0.664 nan 8.370 nan 0.000 0.455 205 E N 0.719 120.747 120.200 -0.286 0.000 2.106 205 E HA -0.102 4.248 4.350 0.000 0.000 0.192 205 E C 2.043 178.511 176.600 -0.221 0.000 0.984 205 E CA 0.548 56.794 56.400 -0.257 0.000 0.806 205 E CB -0.138 29.452 29.700 -0.183 0.000 0.750 205 E HN 0.011 nan 8.360 nan 0.000 0.458 206 V N 0.720 120.424 119.914 -0.350 0.000 2.295 206 V HA -0.246 3.874 4.120 0.000 0.000 0.246 206 V C 2.383 178.478 176.094 0.003 0.000 1.049 206 V CA 1.854 63.995 62.300 -0.264 0.000 1.024 206 V CB -0.434 31.142 31.823 -0.411 0.000 0.648 206 V HN 0.324 nan 8.190 nan 0.000 0.447 207 I N 0.582 121.134 120.570 -0.030 0.000 2.142 207 I HA -0.189 3.981 4.170 0.000 0.000 0.240 207 I C 2.693 178.851 176.117 0.068 0.000 1.078 207 I CA 1.784 63.111 61.300 0.045 0.000 1.343 207 I CB -1.118 36.854 38.000 -0.047 0.000 1.046 207 I HN 0.416 nan 8.210 nan 0.000 0.405 208 G N 1.170 109.962 108.800 -0.014 0.000 2.547 208 G HA2 -0.274 3.686 3.960 0.000 0.000 0.221 208 G HA3 -0.274 3.686 3.960 0.000 0.000 0.221 208 G C 1.695 176.614 174.900 0.031 0.000 1.140 208 G CA 0.972 46.067 45.100 -0.008 0.000 0.760 208 G HN 0.315 nan 8.290 nan 0.000 0.583 209 L N -1.234 119.984 121.223 -0.008 0.000 2.156 209 L HA 0.142 4.482 4.340 0.000 0.000 0.208 209 L C 2.628 179.484 176.870 -0.024 0.000 1.095 209 L CA 0.345 55.154 54.840 -0.051 0.000 0.770 209 L CB -0.252 41.716 42.059 -0.152 0.000 0.914 209 L HN 0.173 nan 8.230 nan 0.000 0.439 210 F N 0.179 120.123 119.950 -0.010 0.000 2.113 210 F HA -0.179 4.349 4.527 0.000 0.000 0.297 210 F C 2.557 178.365 175.800 0.012 0.000 1.103 210 F CA 1.104 59.102 58.000 -0.002 0.000 1.248 210 F CB -0.137 38.846 39.000 -0.028 0.000 0.999 210 F HN -0.122 nan 8.300 nan 0.000 0.475 211 K N -0.238 120.285 120.400 0.204 0.000 2.020 211 K HA -0.299 4.021 4.320 0.000 0.000 0.212 211 K C 1.929 178.584 176.600 0.092 0.000 1.050 211 K CA 2.208 58.562 56.287 0.112 0.000 0.929 211 K CB -1.284 31.260 32.500 0.073 0.000 0.714 211 K HN 0.391 nan 8.250 nan 0.000 0.443 212 H N 0.541 119.621 119.070 0.016 0.000 2.387 212 H HA -0.068 4.488 4.556 0.000 0.000 0.299 212 H C 1.579 176.906 175.328 -0.003 0.000 1.099 212 H CA 1.929 57.976 56.048 -0.002 0.000 1.315 212 H CB -0.030 29.721 29.762 -0.018 0.000 1.380 212 H HN 0.269 nan 8.280 nan 0.000 0.513 213 A N -0.443 122.426 122.820 0.081 0.000 2.206 213 A HA 0.222 4.542 4.320 0.000 0.000 0.211 213 A C 1.998 179.584 177.584 0.003 0.000 1.158 213 A CA 0.888 52.941 52.037 0.027 0.000 0.761 213 A CB -0.822 18.189 19.000 0.019 0.000 0.801 213 A HN 0.854 nan 8.150 nan 0.000 0.473 214 G N -1.271 107.535 108.800 0.009 0.000 2.147 214 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 214 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 214 G C -0.053 174.879 174.900 0.053 0.000 1.005 214 G CA 0.467 45.573 45.100 0.010 0.000 0.713 214 G HN 0.477 nan 8.290 nan 0.000 0.515 215 I N 0.198 120.840 120.570 0.120 0.000 2.474 215 I HA 0.444 4.614 4.170 0.000 0.000 0.294 215 I C -0.399 175.789 176.117 0.120 0.000 1.005 215 I CA -1.060 60.333 61.300 0.156 0.000 1.113 215 I CB 1.741 39.923 38.000 0.304 0.000 1.289 215 I HN -0.152 nan 8.210 nan 0.000 0.436 216 E N 7.385 127.598 120.200 0.021 0.000 2.152 216 E HA 0.291 4.641 4.350 0.000 0.000 0.285 216 E C -2.227 174.257 176.600 -0.193 0.000 1.043 216 E CA -2.207 54.155 56.400 -0.062 0.000 0.839 216 E CB 0.283 29.954 29.700 -0.048 0.000 1.069 216 E HN 0.258 nan 8.360 nan 0.000 0.399 217 P HA 0.250 nan 4.420 nan 0.000 0.278 217 P C -0.537 176.563 177.300 -0.333 0.000 1.238 217 P CA -0.520 62.185 63.100 -0.658 0.000 0.794 217 P CB 0.936 31.947 31.700 -1.148 0.000 0.955 218 R N 2.477 122.819 120.500 -0.262 0.000 2.308 218 R HA 0.300 4.640 4.340 0.000 0.000 0.325 218 R C -0.092 176.122 176.300 -0.145 0.000 1.161 218 R CA -0.383 55.627 56.100 -0.150 0.000 1.022 218 R CB -0.063 30.182 30.300 -0.091 0.000 1.091 218 R HN 0.412 nan 8.270 nan 0.000 0.497 219 I N 3.420 123.912 120.570 -0.129 0.000 2.287 219 I HA 0.118 4.288 4.170 0.000 0.000 0.290 219 I C 1.349 177.433 176.117 -0.056 0.000 1.069 219 I CA -0.053 61.188 61.300 -0.097 0.000 1.237 219 I CB 0.520 38.461 38.000 -0.098 0.000 1.418 219 I HN 0.664 nan 8.210 nan 0.000 0.481 220 A N 8.028 130.825 122.820 -0.038 0.000 1.930 220 A HA -0.038 4.282 4.320 0.000 0.000 0.217 220 A C 0.947 178.525 177.584 -0.010 0.000 1.175 220 A CA 1.083 53.108 52.037 -0.020 0.000 0.627 220 A CB 0.150 19.143 19.000 -0.012 0.000 0.815 220 A HN 0.801 nan 8.150 nan 0.000 0.443 221 R N -3.042 117.456 120.500 -0.002 0.000 2.833 221 R HA 0.471 4.811 4.340 0.000 0.000 0.259 221 R C -2.045 174.273 176.300 0.031 0.000 1.047 221 R CA -0.847 55.261 56.100 0.013 0.000 0.916 221 R CB 0.779 31.091 30.300 0.020 0.000 1.259 221 R HN -0.075 nan 8.270 nan 0.000 0.482 222 V N 2.420 122.357 119.914 0.039 0.000 2.328 222 V HA 0.379 4.499 4.120 0.000 0.000 0.278 222 V C 0.851 177.000 176.094 0.092 0.000 1.021 222 V CA -0.659 61.684 62.300 0.071 0.000 0.838 222 V CB 0.987 32.844 31.823 0.056 0.000 0.999 222 V HN 0.611 nan 8.190 nan 0.000 0.447 223 V N 2.516 122.508 119.914 0.130 0.000 3.262 223 V HA 0.476 4.596 4.120 0.000 0.000 0.313 223 V C 1.370 177.554 176.094 0.151 0.000 1.070 223 V CA 0.049 62.418 62.300 0.115 0.000 1.049 223 V CB 1.299 33.176 31.823 0.089 0.000 1.157 223 V HN 0.897 nan 8.190 nan 0.000 0.454 224 E N 0.575 120.839 120.200 0.108 0.000 2.152 224 E HA -0.004 4.346 4.350 0.000 0.000 0.192 224 E C 0.074 176.758 176.600 0.140 0.000 0.983 224 E CA 1.072 57.546 56.400 0.122 0.000 0.818 224 E CB -0.107 29.642 29.700 0.083 0.000 0.758 224 E HN 0.990 nan 8.360 nan 0.000 0.467 225 D N -1.758 118.684 120.400 0.070 0.000 2.692 225 D HA 0.314 4.954 4.640 0.000 0.000 0.303 225 D C 0.418 176.534 176.300 -0.306 0.000 1.278 225 D CA -0.174 53.818 54.000 -0.013 0.000 0.852 225 D CB 0.459 41.216 40.800 -0.072 0.000 1.375 225 D HN -0.046 nan 8.370 nan 0.000 0.453 226 A N -0.401 122.038 122.820 -0.635 0.000 1.940 226 A HA -0.104 4.216 4.320 0.000 0.000 0.219 226 A C 1.869 179.106 177.584 -0.579 0.000 1.176 226 A CA 2.407 53.751 52.037 -1.155 0.000 0.631 226 A CB -1.345 17.182 19.000 -0.788 0.000 0.814 226 A HN 0.620 nan 8.150 nan 0.000 0.446 227 T N 0.165 114.553 114.554 -0.276 0.000 2.803 227 T HA -0.033 4.317 4.350 0.000 0.000 0.269 227 T C 2.121 176.714 174.700 -0.178 0.000 1.052 227 T CA 1.531 63.532 62.100 -0.165 0.000 1.136 227 T CB -0.328 68.508 68.868 -0.054 0.000 0.864 227 T HN 0.614 nan 8.240 nan 0.000 0.467 228 A N 1.240 123.960 122.820 -0.166 0.000 1.898 228 A HA 0.363 4.683 4.320 0.000 0.000 0.214 228 A C 2.659 180.165 177.584 -0.131 0.000 1.183 228 A CA 1.438 53.409 52.037 -0.109 0.000 0.622 228 A CB -1.071 17.898 19.000 -0.051 0.000 0.824 228 A HN 0.472 nan 8.150 nan 0.000 0.444 229 A N -0.065 122.643 122.820 -0.186 0.000 1.883 229 A HA -0.102 4.218 4.320 0.000 0.000 0.217 229 A C 2.189 179.656 177.584 -0.196 0.000 1.186 229 A CA 1.684 53.637 52.037 -0.140 0.000 0.624 229 A CB -0.656 18.259 19.000 -0.142 0.000 0.822 229 A HN 0.461 nan 8.150 nan 0.000 0.444 230 L N -1.027 119.997 121.223 -0.331 0.000 2.072 230 L HA -0.113 4.227 4.340 0.000 0.000 0.205 230 L C 3.121 179.810 176.870 -0.301 0.000 1.079 230 L CA 0.880 55.464 54.840 -0.426 0.000 0.752 230 L CB -0.573 41.033 42.059 -0.754 0.000 0.906 230 L HN 0.426 nan 8.230 nan 0.000 0.436 231 A N 0.365 123.053 122.820 -0.220 0.000 1.892 231 A HA -0.232 4.089 4.320 0.000 0.000 0.218 231 A C 2.248 179.777 177.584 -0.092 0.000 1.188 231 A CA 1.829 53.796 52.037 -0.118 0.000 0.631 231 A CB -0.885 18.067 19.000 -0.081 0.000 0.822 231 A HN 0.376 nan 8.150 nan 0.000 0.447 232 L N -0.955 120.211 121.223 -0.094 0.000 2.141 232 L HA -0.133 4.207 4.340 0.000 0.000 0.209 232 L C 2.740 179.560 176.870 -0.084 0.000 1.094 232 L CA 1.625 56.420 54.840 -0.075 0.000 0.763 232 L CB -0.713 41.312 42.059 -0.056 0.000 0.908 232 L HN 0.379 nan 8.230 nan 0.000 0.437 233 T N -0.544 113.953 114.554 -0.094 0.000 2.777 233 T HA -0.220 4.130 4.350 0.000 0.000 0.266 233 T C 1.844 176.529 174.700 -0.025 0.000 1.040 233 T CA 1.244 63.297 62.100 -0.078 0.000 1.141 233 T CB -0.132 68.667 68.868 -0.115 0.000 0.868 233 T HN 0.264 nan 8.240 nan 0.000 0.444 234 M N 1.117 120.695 119.600 -0.037 0.000 2.213 234 M HA -0.026 4.454 4.480 0.000 0.000 0.263 234 M C 2.134 178.465 176.300 0.051 0.000 1.062 234 M CA 1.401 56.734 55.300 0.055 0.000 1.105 234 M CB -0.204 32.407 32.600 0.018 0.000 1.385 234 M HN 0.275 nan 8.290 nan 0.000 0.417 235 A N -0.551 122.237 122.820 -0.054 0.000 2.238 235 A HA 0.303 4.623 4.320 0.000 0.000 0.208 235 A C 1.561 178.981 177.584 -0.273 0.000 1.177 235 A CA 0.828 52.803 52.037 -0.104 0.000 0.804 235 A CB -0.840 18.116 19.000 -0.073 0.000 0.823 235 A HN 0.789 nan 8.150 nan 0.000 0.482 236 G N -2.248 106.276 108.800 -0.460 0.000 2.159 236 G HA2 -0.075 3.885 3.960 0.000 0.000 0.256 236 G HA3 -0.075 3.885 3.960 0.000 0.000 0.256 236 G C 0.940 175.672 174.900 -0.280 0.000 0.977 236 G CA 0.641 45.321 45.100 -0.701 0.000 0.652 236 G HN 1.457 nan 8.290 nan 0.000 0.531 237 A N -0.930 121.786 122.820 -0.174 0.000 2.238 237 A HA 0.859 5.180 4.320 0.000 0.000 0.210 237 A C 1.191 178.738 177.584 -0.062 0.000 1.179 237 A CA 1.637 53.615 52.037 -0.098 0.000 0.827 237 A CB 0.026 18.981 19.000 -0.076 0.000 0.856 237 A HN 2.282 nan 8.150 nan 0.000 0.488 238 A N -1.575 121.210 122.820 -0.058 0.000 2.586 238 A HA 0.695 5.015 4.320 0.000 0.000 0.290 238 A C -0.579 176.997 177.584 -0.013 0.000 1.086 238 A CA -0.205 51.817 52.037 -0.026 0.000 0.665 238 A CB 0.458 19.445 19.000 -0.021 0.000 1.279 238 A HN 0.348 nan 8.150 nan 0.000 0.423 239 S N -0.422 115.280 115.700 0.003 0.000 2.634 239 S HA 0.942 5.412 4.470 0.000 0.000 0.296 239 S C -0.187 174.431 174.600 0.031 0.000 1.104 239 S CA -0.332 57.869 58.200 0.002 0.000 0.920 239 S CB 1.765 64.963 63.200 -0.003 0.000 1.111 239 S HN 1.404 nan 8.310 nan 0.000 0.493 240 S N -0.112 115.619 115.700 0.051 0.000 2.688 240 S HA 0.751 5.222 4.470 0.000 0.000 0.275 240 S C -2.003 172.700 174.600 0.172 0.000 1.175 240 S CA -0.688 57.595 58.200 0.137 0.000 0.818 240 S CB 0.695 64.013 63.200 0.197 0.000 1.157 240 S HN 0.613 nan 8.310 nan 0.000 0.482 241 I N 2.176 122.903 120.570 0.263 0.000 2.499 241 I HA 0.588 4.758 4.170 0.000 0.000 0.288 241 I C -0.884 175.524 176.117 0.485 0.000 1.048 241 I CA -0.847 60.632 61.300 0.298 0.000 1.062 241 I CB 1.912 40.036 38.000 0.207 0.000 1.238 241 I HN 0.537 nan 8.210 nan 0.000 0.426 242 V N 3.785 123.966 119.914 0.445 0.000 2.962 242 V HA 0.711 4.831 4.120 0.000 0.000 0.313 242 V C -2.892 173.351 176.094 0.248 0.000 1.099 242 V CA -2.554 59.970 62.300 0.372 0.000 0.971 242 V CB 1.798 33.780 31.823 0.266 0.000 1.028 242 V HN 0.393 nan 8.190 nan 0.000 0.430 243 P HA 0.295 nan 4.420 nan 0.000 0.271 243 P C 0.870 178.213 177.300 0.071 0.000 1.233 243 P CA 0.567 63.702 63.100 0.057 0.000 0.789 243 P CB 0.750 32.402 31.700 -0.079 0.000 0.951 244 A N 1.309 124.207 122.820 0.131 0.000 1.917 244 A HA -0.224 4.097 4.320 0.000 0.000 0.219 244 A C 2.217 179.739 177.584 -0.103 0.000 1.182 244 A CA 2.418 54.490 52.037 0.058 0.000 0.633 244 A CB -1.884 17.208 19.000 0.153 0.000 0.819 244 A HN 0.541 nan 8.150 nan 0.000 0.448 245 S N -0.517 115.162 115.700 -0.036 0.000 2.378 245 S HA -0.217 4.253 4.470 0.000 0.000 0.229 245 S C 1.873 176.427 174.600 -0.078 0.000 1.052 245 S CA 1.777 59.966 58.200 -0.019 0.000 1.084 245 S CB -0.713 62.531 63.200 0.074 0.000 0.950 245 S HN 0.400 nan 8.310 nan 0.000 0.440 246 V N 1.761 121.587 119.914 -0.145 0.000 2.358 246 V HA -0.158 3.963 4.120 0.000 0.000 0.246 246 V C 2.600 178.526 176.094 -0.280 0.000 1.047 246 V CA 1.613 63.793 62.300 -0.199 0.000 1.035 246 V CB -1.211 30.460 31.823 -0.254 0.000 0.658 246 V HN 0.567 nan 8.190 nan 0.000 0.452 247 A N -0.076 122.357 122.820 -0.645 0.000 2.019 247 A HA -0.036 4.284 4.320 0.000 0.000 0.219 247 A C 2.354 179.432 177.584 -0.844 0.000 1.164 247 A CA 1.766 52.978 52.037 -1.375 0.000 0.644 247 A CB -0.560 17.317 19.000 -1.872 0.000 0.805 247 A HN 0.562 nan 8.150 nan 0.000 0.449 248 A N -0.372 122.171 122.820 -0.463 0.000 1.968 248 A HA 0.197 4.517 4.320 0.000 0.000 0.217 248 A C 1.059 178.500 177.584 -0.239 0.000 1.169 248 A CA 0.419 52.285 52.037 -0.285 0.000 0.638 248 A CB -0.377 18.519 19.000 -0.174 0.000 0.812 248 A HN 0.475 nan 8.150 nan 0.000 0.446 249 I N -0.240 120.181 120.570 -0.248 0.000 2.638 249 I HA 0.169 4.339 4.170 0.000 0.000 0.286 249 I C 0.847 176.755 176.117 -0.347 0.000 1.088 249 I CA -0.304 60.771 61.300 -0.375 0.000 1.397 249 I CB 0.671 38.315 38.000 -0.593 0.000 1.414 249 I HN 0.090 nan 8.210 nan 0.000 0.566 250 R N 5.448 125.718 120.500 -0.384 0.000 2.272 250 R HA 0.250 4.590 4.340 0.000 0.000 0.323 250 R C -1.852 174.341 176.300 -0.177 0.000 1.002 250 R CA -0.614 55.412 56.100 -0.124 0.000 0.900 250 R CB 0.608 30.863 30.300 -0.076 0.000 1.151 250 R HN 0.475 nan 8.270 nan 0.000 0.507 251 W N 5.156 126.508 121.300 0.087 0.000 2.376 251 W HA 0.387 5.047 4.660 0.000 0.000 0.322 251 W C -1.811 174.709 176.519 0.002 0.000 1.160 251 W CA -2.368 54.998 57.345 0.035 0.000 1.218 251 W CB 0.174 29.654 29.460 0.033 0.000 1.205 251 W HN 0.411 nan 8.180 nan 0.000 0.559 252 P HA 0.044 nan 4.420 nan 0.000 0.271 252 P C -0.039 177.314 177.300 0.089 0.000 1.216 252 P CA 0.490 63.651 63.100 0.101 0.000 0.776 252 P CB 0.685 32.431 31.700 0.077 0.000 0.881 253 D N -0.370 120.034 120.400 0.007 0.000 2.978 253 D HA -0.172 4.469 4.640 0.000 0.000 0.205 253 D C -0.026 176.209 176.300 -0.109 0.000 1.093 253 D CA 1.188 55.135 54.000 -0.088 0.000 1.006 253 D CB -1.622 39.185 40.800 0.011 0.000 1.116 253 D HN 0.357 nan 8.370 nan 0.000 0.419 254 I N 0.385 120.917 120.570 -0.063 0.000 2.441 254 I HA 0.596 4.766 4.170 0.000 0.000 0.295 254 I C 0.311 176.237 176.117 -0.319 0.000 0.994 254 I CA -0.810 60.362 61.300 -0.214 0.000 1.144 254 I CB 1.912 39.737 38.000 -0.292 0.000 1.314 254 I HN 0.008 nan 8.210 nan 0.000 0.445 255 A N 6.074 128.641 122.820 -0.421 0.000 2.374 255 A HA 0.879 5.199 4.320 0.000 0.000 0.317 255 A C -1.269 176.002 177.584 -0.521 0.000 1.094 255 A CA -0.360 51.484 52.037 -0.322 0.000 0.765 255 A CB 0.849 19.789 19.000 -0.100 0.000 1.268 255 A HN 0.528 nan 8.150 nan 0.000 0.438 256 F N 0.648 120.645 119.950 0.080 0.000 2.532 256 F HA 0.684 5.211 4.527 0.000 0.000 0.321 256 F C 0.547 176.462 175.800 0.191 0.000 1.089 256 F CA -0.465 57.610 58.000 0.125 0.000 0.926 256 F CB 2.484 41.538 39.000 0.089 0.000 1.168 256 F HN 0.682 nan 8.300 nan 0.000 0.459 257 A N 3.255 126.292 122.820 0.362 0.000 2.319 257 A HA 0.585 4.905 4.320 0.000 0.000 0.310 257 A C -0.357 177.335 177.584 0.181 0.000 1.152 257 A CA -0.848 51.344 52.037 0.258 0.000 0.783 257 A CB 0.915 20.002 19.000 0.146 0.000 1.184 257 A HN 0.836 nan 8.150 nan 0.000 0.474 258 R N 2.504 123.023 120.500 0.032 0.000 2.522 258 R HA 0.189 4.529 4.340 0.000 0.000 0.284 258 R C -0.633 175.528 176.300 -0.232 0.000 1.032 258 R CA 0.175 55.997 56.100 -0.463 0.000 1.049 258 R CB 0.132 30.148 30.300 -0.473 0.000 0.956 258 R HN 0.688 nan 8.270 nan 0.000 0.422 259 I N 5.340 125.755 120.570 -0.258 0.000 2.337 259 I HA 0.103 4.273 4.170 0.000 0.000 0.291 259 I C 0.179 176.208 176.117 -0.146 0.000 1.046 259 I CA -0.634 60.577 61.300 -0.147 0.000 1.324 259 I CB 1.275 39.196 38.000 -0.131 0.000 1.409 259 I HN 0.255 nan 8.210 nan 0.000 0.494 260 V N 5.335 125.191 119.914 -0.096 0.000 2.732 260 V HA 0.805 4.925 4.120 0.000 0.000 0.297 260 V C 0.644 176.700 176.094 -0.064 0.000 1.060 260 V CA -0.212 62.044 62.300 -0.074 0.000 1.038 260 V CB 1.129 32.928 31.823 -0.041 0.000 1.003 260 V HN 1.064 nan 8.190 nan 0.000 0.481 261 G N 2.092 110.859 108.800 -0.054 0.000 2.326 261 G HA2 0.182 4.142 3.960 0.000 0.000 0.299 261 G HA3 0.182 4.142 3.960 0.000 0.000 0.299 261 G C 0.137 175.011 174.900 -0.043 0.000 1.643 261 G CA -0.066 45.008 45.100 -0.044 0.000 0.916 261 G HN 0.979 nan 8.290 nan 0.000 0.700 262 T N -0.694 113.842 114.554 -0.030 0.000 2.995 262 T HA -0.084 4.266 4.350 0.000 0.000 0.269 262 T C 1.967 176.647 174.700 -0.033 0.000 1.091 262 T CA 1.561 63.645 62.100 -0.026 0.000 1.128 262 T CB 0.031 68.890 68.868 -0.015 0.000 0.891 262 T HN 0.793 nan 8.240 nan 0.000 0.492 263 R N 1.249 121.720 120.500 -0.048 0.000 2.280 263 R HA 0.197 4.537 4.340 0.000 0.000 0.195 263 R C -0.032 176.226 176.300 -0.068 0.000 0.935 263 R CA 0.051 56.109 56.100 -0.071 0.000 1.033 263 R CB 0.102 30.326 30.300 -0.126 0.000 0.964 263 R HN 0.309 nan 8.270 nan 0.000 0.489 264 V N 3.976 123.852 119.914 -0.064 0.000 2.153 264 V HA 0.164 4.285 4.120 0.000 0.000 0.250 264 V C -0.530 175.551 176.094 -0.023 0.000 1.334 264 V CA -0.021 62.241 62.300 -0.064 0.000 1.249 264 V CB -0.492 31.274 31.823 -0.096 0.000 1.371 264 V HN 0.303 nan 8.190 nan 0.000 0.498 265 K N 2.247 122.656 120.400 0.015 0.000 2.509 265 K HA 0.911 5.231 4.320 0.000 0.000 0.266 265 K C -1.184 175.483 176.600 0.112 0.000 0.987 265 K CA -1.102 55.218 56.287 0.054 0.000 0.868 265 K CB 2.887 35.406 32.500 0.032 0.000 1.421 265 K HN 0.130 nan 8.250 nan 0.000 0.444 266 V N -2.475 117.522 119.914 0.138 0.000 2.789 266 V HA 0.643 4.763 4.120 0.000 0.000 0.311 266 V C -2.800 173.313 176.094 0.031 0.000 1.073 266 V CA -2.565 59.829 62.300 0.156 0.000 0.921 266 V CB 1.554 33.566 31.823 0.315 0.000 1.009 266 V HN 0.730 nan 8.190 nan 0.000 0.426 267 P HA 0.429 nan 4.420 nan 0.000 0.276 267 P C -0.584 176.655 177.300 -0.101 0.000 1.244 267 P CA -0.272 62.759 63.100 -0.115 0.000 0.801 267 P CB 1.733 33.310 31.700 -0.205 0.000 1.006 268 I N 0.467 121.033 120.570 -0.006 0.000 2.412 268 I HA 0.397 4.567 4.170 0.000 0.000 0.296 268 I C -0.722 175.461 176.117 0.109 0.000 0.987 268 I CA -0.231 61.114 61.300 0.075 0.000 1.180 268 I CB 1.275 39.359 38.000 0.141 0.000 1.340 268 I HN 0.274 nan 8.210 nan 0.000 0.455 269 S N 5.709 121.514 115.700 0.175 0.000 2.661 269 S HA 0.716 5.186 4.470 0.000 0.000 0.285 269 S C -1.220 173.475 174.600 0.158 0.000 1.138 269 S CA -0.627 57.672 58.200 0.165 0.000 0.855 269 S CB 1.787 65.102 63.200 0.192 0.000 1.136 269 S HN 0.903 nan 8.310 nan 0.000 0.484 270 C N 0.578 119.812 119.300 -0.110 0.000 3.086 270 C HA 0.895 5.355 4.460 0.000 0.000 0.311 270 C C -1.043 173.628 174.990 -0.533 0.000 1.260 270 C CA -1.094 57.639 59.018 -0.475 0.000 1.426 270 C CB -0.397 26.729 27.740 -1.024 0.000 1.826 270 C HN 0.996 nan 8.230 nan 0.000 0.474 271 I N 0.565 120.725 120.570 -0.684 0.000 2.740 271 I HA 1.033 5.204 4.170 0.000 0.000 0.303 271 I C -0.846 175.066 176.117 -0.342 0.000 1.044 271 I CA -0.754 60.119 61.300 -0.711 0.000 1.064 271 I CB 1.997 39.424 38.000 -0.955 0.000 1.249 271 I HN 0.863 nan 8.210 nan 0.000 0.433 272 F N 1.030 120.842 119.950 -0.230 0.000 2.654 272 F HA 0.564 5.091 4.527 0.000 0.000 0.308 272 F C -0.755 174.986 175.800 -0.097 0.000 1.108 272 F CA -1.190 56.733 58.000 -0.129 0.000 0.957 272 F CB 1.125 40.083 39.000 -0.070 0.000 1.309 272 F HN 0.626 nan 8.300 nan 0.000 0.446 273 R N 3.040 123.638 120.500 0.163 0.000 2.316 273 R HA 0.180 4.520 4.340 0.000 0.000 0.314 273 R C 0.931 177.347 176.300 0.194 0.000 1.069 273 R CA -0.089 56.068 56.100 0.095 0.000 0.959 273 R CB 1.070 31.410 30.300 0.066 0.000 0.987 273 R HN 1.059 nan 8.270 nan 0.000 0.446 274 K N 4.061 124.540 120.400 0.130 0.000 2.228 274 K HA -0.136 4.185 4.320 0.000 0.000 0.202 274 K C 0.873 177.539 176.600 0.110 0.000 1.051 274 K CA 1.264 57.654 56.287 0.172 0.000 0.960 274 K CB 0.122 32.679 32.500 0.095 0.000 0.743 274 K HN 0.714 nan 8.250 nan 0.000 0.458 275 E N 2.315 122.559 120.200 0.073 0.000 2.004 275 E HA -0.092 4.258 4.350 0.000 0.000 0.194 275 E C 0.374 177.000 176.600 0.043 0.000 0.981 275 E CA 0.566 56.995 56.400 0.049 0.000 0.842 275 E CB -0.278 29.444 29.700 0.037 0.000 0.796 275 E HN 0.046 nan 8.360 nan 0.000 0.477 276 K N 1.578 122.002 120.400 0.041 0.000 2.502 276 K HA 0.143 4.463 4.320 0.000 0.000 0.244 276 K C -0.698 175.921 176.600 0.033 0.000 1.249 276 K CA -0.079 56.228 56.287 0.032 0.000 1.193 276 K CB 0.362 32.880 32.500 0.031 0.000 1.674 276 K HN 0.233 nan 8.250 nan 0.000 0.302 277 Q N 3.060 122.872 119.800 0.020 0.000 2.296 277 Q HA 0.107 4.447 4.340 0.000 0.000 0.263 277 Q C -2.018 173.964 176.000 -0.030 0.000 1.026 277 Q CA -1.921 53.878 55.803 -0.007 0.000 0.912 277 Q CB 0.393 29.108 28.738 -0.038 0.000 1.198 277 Q HN 0.274 nan 8.270 nan 0.000 0.407 278 P HA 0.012 nan 4.420 nan 0.000 0.269 278 P C -2.291 174.950 177.300 -0.098 0.000 1.215 278 P CA -1.222 61.835 63.100 -0.070 0.000 0.780 278 P CB 0.326 31.963 31.700 -0.106 0.000 0.898 279 P HA -0.139 nan 4.420 nan 0.000 0.218 279 P C 1.557 178.835 177.300 -0.037 0.000 1.148 279 P CA 0.706 63.782 63.100 -0.040 0.000 0.822 279 P CB -0.163 31.527 31.700 -0.017 0.000 0.784 280 I N -1.048 119.484 120.570 -0.064 0.000 2.361 280 I HA -0.177 3.993 4.170 0.000 0.000 0.251 280 I C 1.883 177.957 176.117 -0.071 0.000 1.133 280 I CA 1.177 62.470 61.300 -0.012 0.000 1.413 280 I CB -0.821 37.161 38.000 -0.029 0.000 1.073 280 I HN -0.177 nan 8.210 nan 0.000 0.424 281 L N 0.761 121.848 121.223 -0.226 0.000 2.072 281 L HA 0.033 4.373 4.340 0.000 0.000 0.205 281 L C 2.487 179.262 176.870 -0.158 0.000 1.079 281 L CA 2.092 56.799 54.840 -0.221 0.000 0.752 281 L CB -1.255 40.643 42.059 -0.268 0.000 0.906 281 L HN 0.231 nan 8.230 nan 0.000 0.436 282 A N -0.483 122.262 122.820 -0.125 0.000 1.940 282 A HA -0.212 4.108 4.320 0.000 0.000 0.219 282 A C 2.391 179.949 177.584 -0.042 0.000 1.176 282 A CA 1.534 53.509 52.037 -0.103 0.000 0.631 282 A CB -0.554 18.410 19.000 -0.061 0.000 0.814 282 A HN 0.419 nan 8.150 nan 0.000 0.446 283 R N -1.805 118.721 120.500 0.045 0.000 2.081 283 R HA -0.091 4.249 4.340 0.000 0.000 0.235 283 R C 1.881 178.313 176.300 0.221 0.000 1.131 283 R CA 1.401 57.600 56.100 0.164 0.000 0.960 283 R CB -0.893 29.582 30.300 0.292 0.000 0.856 283 R HN 0.622 nan 8.270 nan 0.000 0.436 284 F N 0.965 120.856 119.950 -0.098 0.000 2.293 284 F HA -0.119 4.408 4.527 0.000 0.000 0.300 284 F C 2.045 177.754 175.800 -0.152 0.000 1.086 284 F CA 0.762 58.578 58.000 -0.307 0.000 1.375 284 F CB -0.046 38.561 39.000 -0.655 0.000 1.045 284 F HN -0.285 nan 8.300 nan 0.000 0.516 285 V N 0.056 119.820 119.914 -0.251 0.000 2.453 285 V HA -0.220 3.900 4.120 0.000 0.000 0.247 285 V C 2.129 178.100 176.094 -0.206 0.000 1.048 285 V CA 1.903 63.987 62.300 -0.361 0.000 1.049 285 V CB -0.563 30.960 31.823 -0.500 0.000 0.672 285 V HN 0.269 nan 8.190 nan 0.000 0.457 286 E N -0.315 119.823 120.200 -0.103 0.000 2.085 286 E HA -0.293 4.058 4.350 0.000 0.000 0.194 286 E C 2.168 178.735 176.600 -0.055 0.000 0.994 286 E CA 1.753 58.127 56.400 -0.044 0.000 0.801 286 E CB -0.224 29.488 29.700 0.020 0.000 0.743 286 E HN 0.693 nan 8.360 nan 0.000 0.453 287 H N -0.141 118.862 119.070 -0.112 0.000 2.462 287 H HA -0.016 4.540 4.556 0.000 0.000 0.292 287 H C 1.811 177.015 175.328 -0.207 0.000 1.049 287 H CA 0.870 56.852 56.048 -0.109 0.000 1.334 287 H CB 0.187 29.948 29.762 -0.002 0.000 1.404 287 H HN -0.057 nan 8.280 nan 0.000 0.544 288 V N 0.406 120.094 119.914 -0.376 0.000 2.427 288 V HA -0.173 3.947 4.120 0.000 0.000 0.248 288 V C 2.356 178.334 176.094 -0.194 0.000 1.051 288 V CA 1.767 63.874 62.300 -0.323 0.000 1.048 288 V CB -0.251 31.361 31.823 -0.351 0.000 0.666 288 V HN 0.430 nan 8.190 nan 0.000 0.456 289 R N 0.436 120.840 120.500 -0.161 0.000 2.093 289 R HA -0.084 4.256 4.340 0.000 0.000 0.224 289 R C 2.463 178.698 176.300 -0.107 0.000 1.101 289 R CA 1.416 57.459 56.100 -0.095 0.000 0.979 289 R CB -0.322 29.941 30.300 -0.061 0.000 0.877 289 R HN 0.618 nan 8.270 nan 0.000 0.441 290 R N 0.119 120.526 120.500 -0.154 0.000 2.153 290 R HA 0.036 4.376 4.340 0.000 0.000 0.218 290 R C 2.113 178.309 176.300 -0.174 0.000 1.072 290 R CA 1.606 57.620 56.100 -0.144 0.000 0.990 290 R CB -0.334 29.886 30.300 -0.134 0.000 0.889 290 R HN -0.033 nan 8.270 nan 0.000 0.452 291 S N 0.530 116.077 115.700 -0.255 0.000 2.406 291 S HA 0.016 4.486 4.470 0.000 0.000 0.228 291 S C 2.011 176.557 174.600 -0.090 0.000 1.020 291 S CA 0.769 58.854 58.200 -0.191 0.000 0.965 291 S CB -0.145 62.922 63.200 -0.222 0.000 0.798 291 S HN 0.553 nan 8.310 nan 0.000 0.488 292 A N 0.796 123.569 122.820 -0.079 0.000 2.167 292 A HA 0.160 4.480 4.320 0.000 0.000 0.214 292 A C 2.117 179.682 177.584 -0.032 0.000 1.151 292 A CA 0.686 52.700 52.037 -0.039 0.000 0.735 292 A CB -0.259 18.722 19.000 -0.031 0.000 0.802 292 A HN 0.567 nan 8.150 nan 0.000 0.467 293 K N 0.110 120.485 120.400 -0.041 0.000 2.098 293 K HA -0.011 4.309 4.320 0.000 0.000 0.203 293 K C -0.038 176.548 176.600 -0.023 0.000 1.051 293 K CA 0.553 56.822 56.287 -0.029 0.000 0.957 293 K CB -0.122 32.360 32.500 -0.031 0.000 0.738 293 K HN 0.411 nan 8.250 nan 0.000 0.447 294 D N 0.000 120.382 120.400 -0.030 0.000 6.856 294 D HA 0.000 4.640 4.640 0.000 0.000 0.175 294 D CA 0.000 53.988 54.000 -0.019 0.000 0.868 294 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 294 D HN 0.000 nan 8.370 nan 0.000 0.683