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_Q 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 SA 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 E N 2.087 122.281 120.200 -0.011 0.000 2.390 2 E HA 0.488 4.837 4.350 -0.002 0.000 0.280 2 E C -0.747 175.851 176.600 -0.003 0.000 0.992 2 E CA -0.462 55.958 56.400 0.034 0.000 0.790 2 E CB 1.367 31.095 29.700 0.047 0.000 1.248 2 E HN 0.600 nan 8.360 nan 0.000 0.447 3 F N 0.748 120.688 119.950 -0.017 0.000 2.365 3 F HA 0.015 4.541 4.527 -0.002 0.000 0.300 3 F C 2.302 178.049 175.800 -0.088 0.000 1.090 3 F CA 0.881 58.863 58.000 -0.030 0.000 1.408 3 F CB 0.174 39.157 39.000 -0.029 0.000 1.060 3 F HN 0.381 nan 8.300 nan 0.000 0.534 4 R N 0.469 120.975 120.500 0.009 0.000 2.062 4 R HA -0.188 4.151 4.340 -0.002 0.000 0.231 4 R C 2.129 178.247 176.300 -0.303 0.000 1.136 4 R CA 1.769 57.716 56.100 -0.256 0.000 0.948 4 R CB -0.310 29.844 30.300 -0.243 0.000 0.845 4 R HN 0.294 nan 8.270 nan 0.000 0.430 5 Q N 0.044 119.786 119.800 -0.097 0.000 2.112 5 Q HA -0.209 4.130 4.340 -0.002 0.000 0.206 5 Q C 2.130 178.215 176.000 0.142 0.000 0.987 5 Q CA 1.625 57.447 55.803 0.032 0.000 0.858 5 Q CB -0.101 28.660 28.738 0.040 0.000 0.905 5 Q HN 0.232 nan 8.270 nan 0.000 0.420 6 L N 0.665 121.941 121.223 0.087 0.000 2.027 6 L HA -0.148 4.191 4.340 -0.002 0.000 0.206 6 L C 2.144 179.095 176.870 0.135 0.000 1.074 6 L CA 1.708 56.626 54.840 0.130 0.000 0.745 6 L CB -0.368 41.651 42.059 -0.066 0.000 0.898 6 L HN 0.039 nan 8.230 nan 0.000 0.433 7 K N -1.823 118.618 120.400 0.067 0.000 2.148 7 K HA -0.167 4.151 4.320 -0.002 0.000 0.204 7 K C 2.085 178.818 176.600 0.222 0.000 1.050 7 K CA 1.028 57.371 56.287 0.093 0.000 0.942 7 K CB -0.014 32.515 32.500 0.050 0.000 0.724 7 K HN 0.178 nan 8.250 nan 0.000 0.446 8 Y N -0.349 120.014 120.300 0.104 0.000 2.153 8 Y HA -0.144 4.404 4.550 -0.002 0.000 0.289 8 Y C 2.049 178.013 175.900 0.107 0.000 1.119 8 Y CA 0.118 58.273 58.100 0.091 0.000 1.116 8 Y CB -1.203 37.319 38.460 0.102 0.000 1.004 8 Y HN 0.010 nan 8.280 nan 0.000 0.501 9 F N 0.861 120.947 119.950 0.226 0.000 2.111 9 F HA -0.295 4.231 4.527 -0.002 0.000 0.300 9 F C 2.317 178.183 175.800 0.109 0.000 1.088 9 F CA 1.382 59.476 58.000 0.157 0.000 1.243 9 F CB -0.852 38.264 39.000 0.193 0.000 0.996 9 F HN 0.094 nan 8.300 nan 0.000 0.483 10 I N -0.103 120.321 120.570 -0.243 0.000 2.286 10 I HA -0.211 3.957 4.170 -0.002 0.000 0.248 10 I C 2.369 178.351 176.117 -0.224 0.000 1.115 10 I CA 1.506 62.590 61.300 -0.361 0.000 1.392 10 I CB -0.593 37.313 38.000 -0.157 0.000 1.065 10 I HN 0.236 nan 8.210 nan 0.000 0.418 11 A N 0.296 123.066 122.820 -0.083 0.000 1.855 11 A HA -0.161 4.157 4.320 -0.002 0.000 0.215 11 A C 2.297 179.835 177.584 -0.077 0.000 1.191 11 A CA 1.846 53.849 52.037 -0.057 0.000 0.613 11 A CB -1.234 17.763 19.000 -0.006 0.000 0.829 11 A HN 0.321 nan 8.150 nan 0.000 0.442 12 V N -0.273 119.611 119.914 -0.051 0.000 2.277 12 V HA -0.368 3.750 4.120 -0.002 0.000 0.255 12 V C 2.741 178.792 176.094 -0.071 0.000 1.074 12 V CA 2.401 64.681 62.300 -0.034 0.000 1.058 12 V CB -0.948 30.909 31.823 0.057 0.000 0.656 12 V HN 0.659 nan 8.190 nan 0.000 0.449 13 A N -2.091 120.626 122.820 -0.172 0.000 2.275 13 A HA 0.077 4.396 4.320 -0.002 0.000 0.212 13 A C 1.992 179.498 177.584 -0.129 0.000 1.201 13 A CA 0.528 52.461 52.037 -0.174 0.000 0.843 13 A CB -0.142 18.641 19.000 -0.362 0.000 0.873 13 A HN 0.617 nan 8.150 nan 0.000 0.492 14 E N -0.981 119.150 120.200 -0.116 0.000 2.340 14 E HA 0.188 4.537 4.350 -0.002 0.000 0.198 14 E C 1.714 178.280 176.600 -0.058 0.000 0.961 14 E CA 0.627 56.979 56.400 -0.081 0.000 0.905 14 E CB 0.251 29.904 29.700 -0.080 0.000 0.884 14 E HN 0.534 nan 8.360 nan 0.000 0.491 15 A N -0.384 122.401 122.820 -0.058 0.000 2.288 15 A HA 0.426 4.745 4.320 -0.002 0.000 0.216 15 A C 1.560 179.120 177.584 -0.041 0.000 1.199 15 A CA 0.962 52.970 52.037 -0.049 0.000 0.891 15 A CB 0.510 19.476 19.000 -0.056 0.000 0.923 15 A HN 0.319 nan 8.150 nan 0.000 0.500 16 G N 0.005 108.783 108.800 -0.037 0.000 2.475 16 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.209 16 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.209 16 G C -0.041 174.848 174.900 -0.019 0.000 1.127 16 G CA 0.200 45.285 45.100 -0.024 0.000 0.681 16 G HN 1.122 nan 8.290 nan 0.000 0.517 17 N N -0.676 118.008 118.700 -0.027 0.000 2.265 17 N HA 0.700 5.439 4.740 -0.002 0.000 0.300 17 N C 0.577 176.070 175.510 -0.028 0.000 1.148 17 N CA -0.660 52.375 53.050 -0.025 0.000 0.772 17 N CB 1.229 39.696 38.487 -0.033 0.000 1.434 17 N HN -0.001 nan 8.380 nan 0.000 0.481 18 M N 0.527 120.115 119.600 -0.021 0.000 2.260 18 M HA -0.102 4.376 4.480 -0.002 0.000 0.261 18 M C 1.505 177.777 176.300 -0.047 0.000 1.066 18 M CA 1.679 56.963 55.300 -0.026 0.000 1.082 18 M CB -0.502 32.089 32.600 -0.015 0.000 1.388 18 M HN 0.894 nan 8.290 nan 0.000 0.419 19 A N -1.353 121.440 122.820 -0.045 0.000 1.911 19 A HA 0.309 4.628 4.320 -0.002 0.000 0.212 19 A C 2.178 179.725 177.584 -0.062 0.000 1.189 19 A CA 1.014 53.021 52.037 -0.050 0.000 0.639 19 A CB -0.991 17.986 19.000 -0.038 0.000 0.839 19 A HN 0.463 nan 8.150 nan 0.000 0.449 20 A N -0.121 122.664 122.820 -0.058 0.000 2.121 20 A HA 0.282 4.600 4.320 -0.002 0.000 0.218 20 A C 2.254 179.787 177.584 -0.086 0.000 1.154 20 A CA 1.621 53.619 52.037 -0.066 0.000 0.679 20 A CB -0.648 18.320 19.000 -0.054 0.000 0.795 20 A HN 0.851 nan 8.150 nan 0.000 0.458 21 A N 0.114 122.879 122.820 -0.092 0.000 1.854 21 A HA 0.235 4.554 4.320 -0.002 0.000 0.214 21 A C 2.449 179.938 177.584 -0.157 0.000 1.192 21 A CA 1.609 53.576 52.037 -0.117 0.000 0.611 21 A CB -1.077 17.855 19.000 -0.115 0.000 0.832 21 A HN 1.093 nan 8.150 nan 0.000 0.442 22 A N -0.376 122.354 122.820 -0.150 0.000 2.139 22 A HA -0.194 4.124 4.320 -0.002 0.000 0.221 22 A C 2.034 179.526 177.584 -0.153 0.000 1.159 22 A CA 1.941 53.890 52.037 -0.148 0.000 0.662 22 A CB -0.401 18.537 19.000 -0.104 0.000 0.796 22 A HN 0.596 nan 8.150 nan 0.000 0.463 23 K N -1.092 119.212 120.400 -0.160 0.000 2.005 23 K HA -0.028 4.290 4.320 -0.002 0.000 0.206 23 K C 2.369 178.727 176.600 -0.404 0.000 1.044 23 K CA 1.083 57.248 56.287 -0.202 0.000 0.942 23 K CB -0.189 32.238 32.500 -0.122 0.000 0.727 23 K HN 0.365 nan 8.250 nan 0.000 0.439 24 R N 1.084 121.410 120.500 -0.289 0.000 2.152 24 R HA -0.049 4.290 4.340 -0.002 0.000 0.232 24 R C 2.012 178.115 176.300 -0.327 0.000 1.117 24 R CA 0.981 56.912 56.100 -0.281 0.000 0.981 24 R CB 0.004 30.224 30.300 -0.135 0.000 0.870 24 R HN 0.167 nan 8.270 nan 0.000 0.451 25 L N -1.213 119.846 121.223 -0.275 0.000 2.354 25 L HA 0.051 4.390 4.340 -0.002 0.000 0.212 25 L C -0.062 176.775 176.870 -0.055 0.000 1.091 25 L CA 0.053 54.823 54.840 -0.116 0.000 0.828 25 L CB -0.109 41.900 42.059 -0.084 0.000 0.973 25 L HN 0.301 nan 8.230 nan 0.000 0.461 26 H N -0.745 118.316 119.070 -0.015 0.000 2.882 26 H HA -0.105 4.449 4.556 -0.002 0.000 0.340 26 H C 0.308 175.631 175.328 -0.009 0.000 1.195 26 H CA 0.376 56.419 56.048 -0.009 0.000 1.152 26 H CB -1.496 28.270 29.762 0.006 0.000 1.590 26 H HN 0.130 nan 8.280 nan 0.000 0.421 27 V N -0.795 119.128 119.914 0.015 0.000 3.449 27 V HA 0.361 4.479 4.120 -0.002 0.000 0.208 27 V C 1.013 177.094 176.094 -0.021 0.000 1.269 27 V CA 0.838 63.130 62.300 -0.013 0.000 1.301 27 V CB 1.241 32.982 31.823 -0.137 0.000 1.306 27 V HN 0.734 nan 8.190 nan 0.000 0.531 28 S N -1.816 113.848 115.700 -0.060 0.000 2.395 28 S HA -0.046 4.422 4.470 -0.002 0.000 0.292 28 S C -0.282 174.275 174.600 -0.073 0.000 0.717 28 S CA 0.348 58.521 58.200 -0.045 0.000 1.431 28 S CB -0.278 62.913 63.200 -0.016 0.000 1.757 28 S HN 0.319 nan 8.310 nan 0.000 0.421 29 Q N 0.353 120.125 119.800 -0.047 0.000 2.274 29 Q HA 0.259 4.597 4.340 -0.002 0.000 0.198 29 Q C -1.304 174.678 176.000 -0.029 0.000 0.955 29 Q CA 0.690 56.465 55.803 -0.047 0.000 0.859 29 Q CB -0.428 28.290 28.738 -0.032 0.000 0.956 29 Q HN 0.549 nan 8.270 nan 0.000 0.516 30 P HA -0.116 nan 4.420 nan 0.000 0.216 30 P C -1.815 175.496 177.300 0.018 0.000 1.150 30 P CA 1.628 64.731 63.100 0.005 0.000 0.843 30 P CB -0.814 30.891 31.700 0.008 0.000 0.787 31 P HA -0.118 nan 4.420 nan 0.000 0.215 31 P C 1.625 178.976 177.300 0.085 0.000 1.157 31 P CA 1.141 64.277 63.100 0.060 0.000 0.863 31 P CB -0.448 31.292 31.700 0.068 0.000 0.787 32 I N -0.774 119.794 120.570 -0.003 0.000 2.113 32 I HA -0.299 3.870 4.170 -0.002 0.000 0.242 32 I C 2.031 178.192 176.117 0.073 0.000 1.064 32 I CA 2.007 63.300 61.300 -0.012 0.000 1.320 32 I CB -1.183 36.727 38.000 -0.150 0.000 1.028 32 I HN 0.014 nan 8.210 nan 0.000 0.406 33 T N -0.192 114.384 114.554 0.037 0.000 2.867 33 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 33 T C 1.948 176.676 174.700 0.047 0.000 1.057 33 T CA 1.086 63.210 62.100 0.039 0.000 1.136 33 T CB -0.276 68.604 68.868 0.020 0.000 0.874 33 T HN 0.314 nan 8.240 nan 0.000 0.466 34 R N 0.655 121.187 120.500 0.054 0.000 2.115 34 R HA -0.065 4.273 4.340 -0.002 0.000 0.230 34 R C 2.344 178.681 176.300 0.062 0.000 1.111 34 R CA 1.013 57.144 56.100 0.050 0.000 0.976 34 R CB -0.009 30.322 30.300 0.052 0.000 0.870 34 R HN 0.251 nan 8.270 nan 0.000 0.445 35 Q N -0.147 119.717 119.800 0.106 0.000 2.083 35 Q HA -0.074 4.265 4.340 -0.002 0.000 0.198 35 Q C 1.963 178.014 176.000 0.085 0.000 0.969 35 Q CA 1.129 57.004 55.803 0.120 0.000 0.838 35 Q CB -0.069 28.813 28.738 0.240 0.000 0.900 35 Q HN 0.374 nan 8.270 nan 0.000 0.436 36 M N 0.210 119.867 119.600 0.094 0.000 2.476 36 M HA -0.069 4.410 4.480 -0.002 0.000 0.262 36 M C 1.581 177.881 176.300 -0.000 0.000 1.079 36 M CA 1.157 56.491 55.300 0.056 0.000 1.104 36 M CB -0.462 32.191 32.600 0.088 0.000 1.409 36 M HN 0.196 nan 8.290 nan 0.000 0.467 37 Q N -0.446 119.358 119.800 0.007 0.000 2.354 37 Q HA 0.166 4.505 4.340 -0.002 0.000 0.203 37 Q C 2.082 178.066 176.000 -0.027 0.000 0.933 37 Q CA 0.951 56.746 55.803 -0.014 0.000 0.901 37 Q CB 0.113 28.849 28.738 -0.002 0.000 1.007 37 Q HN 0.526 nan 8.270 nan 0.000 0.495 38 A N 0.176 122.987 122.820 -0.016 0.000 2.021 38 A HA -0.018 4.301 4.320 -0.002 0.000 0.216 38 A C 1.818 179.367 177.584 -0.058 0.000 1.163 38 A CA 0.395 52.416 52.037 -0.026 0.000 0.676 38 A CB -0.284 18.713 19.000 -0.005 0.000 0.818 38 A HN 0.393 nan 8.150 nan 0.000 0.453 39 L N -0.582 120.597 121.223 -0.074 0.000 2.007 39 L HA -0.113 4.226 4.340 -0.002 0.000 0.205 39 L C 2.415 179.158 176.870 -0.211 0.000 1.073 39 L CA 1.656 56.408 54.840 -0.146 0.000 0.744 39 L CB -0.352 41.616 42.059 -0.153 0.000 0.898 39 L HN 0.440 nan 8.230 nan 0.000 0.435 40 E N -0.201 119.888 120.200 -0.185 0.000 2.160 40 E HA -0.251 4.097 4.350 -0.002 0.000 0.195 40 E C 2.045 178.557 176.600 -0.146 0.000 0.991 40 E CA 1.141 57.429 56.400 -0.187 0.000 0.810 40 E CB -0.121 29.499 29.700 -0.134 0.000 0.742 40 E HN 0.640 nan 8.360 nan 0.000 0.466 41 A N 1.069 123.824 122.820 -0.109 0.000 1.897 41 A HA -0.205 4.113 4.320 -0.002 0.000 0.215 41 A C 1.871 179.399 177.584 -0.092 0.000 1.181 41 A CA 1.710 53.697 52.037 -0.084 0.000 0.620 41 A CB -0.325 18.640 19.000 -0.058 0.000 0.821 41 A HN 0.230 nan 8.150 nan 0.000 0.443 42 D N -0.206 120.130 120.400 -0.108 0.000 2.103 42 D HA -0.089 4.550 4.640 -0.002 0.000 0.199 42 D C 1.851 178.071 176.300 -0.134 0.000 0.978 42 D CA 1.105 55.042 54.000 -0.105 0.000 0.829 42 D CB -0.188 40.550 40.800 -0.103 0.000 0.981 42 D HN 0.361 nan 8.370 nan 0.000 0.464 43 L N -0.757 120.345 121.223 -0.202 0.000 2.083 43 L HA 0.062 4.400 4.340 -0.002 0.000 0.209 43 L C 1.812 178.583 176.870 -0.164 0.000 1.083 43 L CA 1.210 55.909 54.840 -0.235 0.000 0.752 43 L CB -0.466 41.355 42.059 -0.396 0.000 0.899 43 L HN 0.469 nan 8.230 nan 0.000 0.433 44 G N -0.169 108.545 108.800 -0.143 0.000 2.134 44 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.209 44 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.209 44 G C -0.010 174.828 174.900 -0.103 0.000 0.993 44 G CA -0.004 45.033 45.100 -0.104 0.000 0.669 44 G HN 0.327 nan 8.290 nan 0.000 0.519 45 V N -4.106 115.729 119.914 -0.131 0.000 3.279 45 V HA 0.833 4.951 4.120 -0.002 0.000 0.296 45 V C -0.021 175.990 176.094 -0.138 0.000 1.470 45 V CA -0.951 61.279 62.300 -0.116 0.000 1.065 45 V CB 1.632 33.391 31.823 -0.107 0.000 1.124 45 V HN 0.793 nan 8.190 nan 0.000 0.461 46 V N 0.970 120.819 119.914 -0.109 0.000 2.427 46 V HA 0.502 4.621 4.120 -0.002 0.000 0.286 46 V C 0.392 176.421 176.094 -0.108 0.000 1.034 46 V CA -0.113 62.126 62.300 -0.102 0.000 0.893 46 V CB 1.095 32.880 31.823 -0.062 0.000 0.982 46 V HN 0.808 nan 8.190 nan 0.000 0.452 47 L N 5.116 126.267 121.223 -0.119 0.000 2.664 47 L HA 0.428 4.767 4.340 -0.002 0.000 0.233 47 L C -0.140 176.735 176.870 0.010 0.000 1.113 47 L CA 0.651 55.434 54.840 -0.096 0.000 0.896 47 L CB 0.161 42.078 42.059 -0.238 0.000 1.163 47 L HN 0.702 nan 8.230 nan 0.000 0.497 48 L N -2.832 118.396 121.223 0.008 0.000 2.592 48 L HA 0.630 4.968 4.340 -0.002 0.000 0.258 48 L C -1.268 175.614 176.870 0.020 0.000 0.926 48 L CA -0.877 53.988 54.840 0.041 0.000 0.885 48 L CB 1.661 43.774 42.059 0.090 0.000 1.380 48 L HN 0.021 nan 8.230 nan 0.000 0.415 49 E N 1.240 121.454 120.200 0.023 0.000 2.272 49 E HA 0.517 4.866 4.350 -0.002 0.000 0.269 49 E C -1.182 175.434 176.600 0.026 0.000 0.877 49 E CA -1.014 55.397 56.400 0.019 0.000 0.755 49 E CB 2.264 31.972 29.700 0.013 0.000 1.192 49 E HN 0.575 nan 8.360 nan 0.000 0.422 50 R N 2.193 122.708 120.500 0.025 0.000 3.266 50 R HA 0.139 4.477 4.340 -0.002 0.000 0.224 50 R C 0.423 176.747 176.300 0.039 0.000 1.525 50 R CA -0.110 56.007 56.100 0.028 0.000 1.364 50 R CB 0.198 30.513 30.300 0.024 0.000 1.276 50 R HN 0.709 nan 8.270 nan 0.000 0.660 51 S N 0.190 115.917 115.700 0.045 0.000 2.596 51 S HA 0.009 4.478 4.470 -0.002 0.000 0.262 51 S C 1.256 175.914 174.600 0.097 0.000 1.218 51 S CA -0.369 57.872 58.200 0.068 0.000 0.998 51 S CB 0.807 64.045 63.200 0.062 0.000 1.060 51 S HN 0.656 nan 8.310 nan 0.000 0.552 52 H N 0.867 119.942 119.070 0.009 0.000 2.431 52 H HA 0.053 4.607 4.556 -0.002 0.000 0.295 52 H C 2.259 177.590 175.328 0.006 0.000 1.038 52 H CA 1.058 57.110 56.048 0.006 0.000 1.360 52 H CB 0.077 29.843 29.762 0.005 0.000 1.433 52 H HN 0.754 nan 8.280 nan 0.000 0.536 53 R N 0.054 120.508 120.500 -0.077 0.000 2.070 53 R HA 0.073 4.411 4.340 -0.002 0.000 0.233 53 R C 1.377 177.615 176.300 -0.104 0.000 1.137 53 R CA 1.267 57.295 56.100 -0.121 0.000 0.945 53 R CB 0.012 30.292 30.300 -0.033 0.000 0.845 53 R HN 0.284 nan 8.270 nan 0.000 0.430 54 G N 1.090 109.862 108.800 -0.047 0.000 2.947 54 G HA2 0.290 4.248 3.960 -0.002 0.000 0.115 54 G HA3 0.290 4.248 3.960 -0.002 0.000 0.115 54 G C -1.151 173.749 174.900 -0.000 0.000 1.214 54 G CA -0.150 44.931 45.100 -0.031 0.000 1.324 54 G HN 0.169 nan 8.290 nan 0.000 0.645 55 I N -0.672 119.904 120.570 0.011 0.000 2.693 55 I HA 0.804 4.972 4.170 -0.002 0.000 0.303 55 I C -1.179 174.962 176.117 0.039 0.000 1.025 55 I CA -0.821 60.496 61.300 0.029 0.000 1.086 55 I CB 1.971 39.994 38.000 0.038 0.000 1.268 55 I HN 0.326 nan 8.210 nan 0.000 0.440 56 E N 3.758 123.988 120.200 0.049 0.000 2.339 56 E HA 0.603 4.952 4.350 -0.002 0.000 0.262 56 E C -1.026 175.615 176.600 0.068 0.000 0.934 56 E CA -0.963 55.478 56.400 0.068 0.000 0.802 56 E CB 2.965 32.708 29.700 0.071 0.000 1.275 56 E HN 0.556 nan 8.360 nan 0.000 0.427 57 L N 1.356 122.629 121.223 0.085 0.000 2.312 57 L HA 0.264 4.602 4.340 -0.002 0.000 0.281 57 L C 1.027 177.797 176.870 -0.167 0.000 1.070 57 L CA -0.529 54.295 54.840 -0.025 0.000 0.805 57 L CB 0.816 42.837 42.059 -0.064 0.000 1.174 57 L HN 0.580 nan 8.230 nan 0.000 0.434 58 T N -0.392 114.061 114.554 -0.168 0.000 2.652 58 T HA 0.174 4.523 4.350 -0.002 0.000 0.319 58 T C 1.341 175.851 174.700 -0.317 0.000 1.029 58 T CA -0.062 61.946 62.100 -0.154 0.000 0.990 58 T CB 0.654 69.470 68.868 -0.087 0.000 1.098 58 T HN 0.638 nan 8.240 nan 0.000 0.520 59 A N 0.201 122.953 122.820 -0.115 0.000 1.930 59 A HA 0.203 4.522 4.320 -0.002 0.000 0.217 59 A C 2.610 180.163 177.584 -0.052 0.000 1.175 59 A CA 1.605 53.623 52.037 -0.031 0.000 0.627 59 A CB -1.533 17.494 19.000 0.044 0.000 0.815 59 A HN 1.104 nan 8.150 nan 0.000 0.443 60 A N -0.414 122.367 122.820 -0.064 0.000 2.015 60 A HA 0.174 4.492 4.320 -0.002 0.000 0.219 60 A C 2.298 179.862 177.584 -0.034 0.000 1.163 60 A CA 1.731 53.742 52.037 -0.044 0.000 0.646 60 A CB -1.198 17.759 19.000 -0.073 0.000 0.806 60 A HN 0.649 nan 8.150 nan 0.000 0.448 61 G N -0.306 108.426 108.800 -0.114 0.000 2.484 61 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.215 61 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.215 61 G C 1.357 176.308 174.900 0.086 0.000 1.219 61 G CA 1.073 46.156 45.100 -0.030 0.000 0.791 61 G HN 0.735 nan 8.290 nan 0.000 0.550 62 H N 0.908 120.083 119.070 0.175 0.000 2.521 62 H HA 0.157 4.712 4.556 -0.002 0.000 0.286 62 H C 2.700 178.110 175.328 0.136 0.000 1.034 62 H CA 0.897 57.028 56.048 0.138 0.000 1.278 62 H CB -0.495 29.313 29.762 0.077 0.000 1.386 62 H HN 0.418 nan 8.280 nan 0.000 0.567 63 A N 1.279 124.216 122.820 0.196 0.000 1.855 63 A HA -0.109 4.209 4.320 -0.002 0.000 0.213 63 A C 2.121 179.823 177.584 0.197 0.000 1.195 63 A CA 0.778 52.914 52.037 0.164 0.000 0.610 63 A CB -0.872 18.201 19.000 0.122 0.000 0.837 63 A HN 0.283 nan 8.150 nan 0.000 0.444 64 F N -0.024 119.969 119.950 0.072 0.000 2.365 64 F HA -0.030 4.495 4.527 -0.002 0.000 0.300 64 F C 1.727 177.679 175.800 0.253 0.000 1.090 64 F CA 0.863 58.908 58.000 0.075 0.000 1.408 64 F CB -0.167 38.781 39.000 -0.086 0.000 1.060 64 F HN 0.190 nan 8.300 nan 0.000 0.534 65 L N 0.365 121.805 121.223 0.362 0.000 1.994 65 L HA -0.177 4.161 4.340 -0.002 0.000 0.208 65 L C 2.425 179.300 176.870 0.008 0.000 1.071 65 L CA 1.926 56.898 54.840 0.221 0.000 0.745 65 L CB -0.957 41.197 42.059 0.158 0.000 0.892 65 L HN -0.038 nan 8.230 nan 0.000 0.431 66 E N -0.087 120.128 120.200 0.026 0.000 2.077 66 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 66 E C 1.897 178.453 176.600 -0.073 0.000 0.989 66 E CA 1.332 57.723 56.400 -0.016 0.000 0.800 66 E CB -0.342 29.367 29.700 0.014 0.000 0.746 66 E HN 0.535 nan 8.360 nan 0.000 0.452 67 D N -0.318 120.018 120.400 -0.107 0.000 2.310 67 D HA -0.073 4.566 4.640 -0.002 0.000 0.212 67 D C 1.493 177.600 176.300 -0.321 0.000 0.965 67 D CA 0.996 54.892 54.000 -0.174 0.000 0.879 67 D CB 0.000 40.721 40.800 -0.133 0.000 0.921 67 D HN 0.188 nan 8.370 nan 0.000 0.510 68 A N 0.483 123.046 122.820 -0.429 0.000 1.911 68 A HA -0.025 4.294 4.320 -0.002 0.000 0.212 68 A C 2.177 179.643 177.584 -0.197 0.000 1.189 68 A CA 0.534 52.317 52.037 -0.423 0.000 0.639 68 A CB -0.168 18.582 19.000 -0.417 0.000 0.839 68 A HN 0.019 nan 8.150 nan 0.000 0.449 69 R N -0.175 120.245 120.500 -0.134 0.000 2.096 69 R HA -0.100 4.239 4.340 -0.002 0.000 0.240 69 R C 2.399 178.663 176.300 -0.060 0.000 1.139 69 R CA 1.895 57.949 56.100 -0.076 0.000 0.952 69 R CB -0.300 29.965 30.300 -0.059 0.000 0.854 69 R HN 0.444 nan 8.270 nan 0.000 0.436 70 R N 0.086 120.544 120.500 -0.069 0.000 2.120 70 R HA -0.071 4.268 4.340 -0.002 0.000 0.234 70 R C 2.270 178.545 176.300 -0.043 0.000 1.123 70 R CA 1.238 57.310 56.100 -0.047 0.000 0.975 70 R CB -0.313 29.961 30.300 -0.043 0.000 0.866 70 R HN 0.266 nan 8.270 nan 0.000 0.446 71 I N 0.803 121.325 120.570 -0.080 0.000 2.252 71 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 71 I C 2.164 178.282 176.117 0.002 0.000 1.102 71 I CA 1.245 62.503 61.300 -0.070 0.000 1.385 71 I CB -0.122 37.774 38.000 -0.173 0.000 1.064 71 I HN 0.143 nan 8.210 nan 0.000 0.414 72 L N -0.058 121.165 121.223 0.001 0.000 2.156 72 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 72 L C 2.360 179.273 176.870 0.072 0.000 1.095 72 L CA 1.222 56.114 54.840 0.088 0.000 0.770 72 L CB -0.528 41.568 42.059 0.061 0.000 0.914 72 L HN 0.279 nan 8.230 nan 0.000 0.439 73 E N 0.232 120.451 120.200 0.032 0.000 2.015 73 E HA -0.214 4.135 4.350 -0.002 0.000 0.191 73 E C 2.238 178.858 176.600 0.033 0.000 0.991 73 E CA 0.771 57.186 56.400 0.024 0.000 0.802 73 E CB -0.088 29.616 29.700 0.007 0.000 0.759 73 E HN 0.250 nan 8.360 nan 0.000 0.447 74 L N 0.844 122.086 121.223 0.032 0.000 2.089 74 L HA -0.240 4.098 4.340 -0.002 0.000 0.213 74 L C 2.246 179.153 176.870 0.061 0.000 1.079 74 L CA 1.934 56.797 54.840 0.038 0.000 0.758 74 L CB -0.653 41.426 42.059 0.033 0.000 0.891 74 L HN 0.149 nan 8.230 nan 0.000 0.433 75 A N -0.714 122.167 122.820 0.101 0.000 1.969 75 A HA -0.061 4.257 4.320 -0.002 0.000 0.218 75 A C 2.276 179.896 177.584 0.061 0.000 1.169 75 A CA 1.393 53.508 52.037 0.128 0.000 0.635 75 A CB -0.871 18.302 19.000 0.287 0.000 0.810 75 A HN 0.528 nan 8.150 nan 0.000 0.445 76 G N -0.748 108.084 108.800 0.053 0.000 2.411 76 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.213 76 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.213 76 G C 1.711 176.621 174.900 0.017 0.000 1.166 76 G CA 0.492 45.608 45.100 0.027 0.000 0.802 76 G HN 0.515 nan 8.290 nan 0.000 0.533 77 R N 0.692 121.204 120.500 0.020 0.000 2.120 77 R HA -0.012 4.327 4.340 -0.002 0.000 0.234 77 R C 2.810 179.118 176.300 0.012 0.000 1.123 77 R CA 1.337 57.445 56.100 0.013 0.000 0.975 77 R CB -0.223 30.085 30.300 0.014 0.000 0.866 77 R HN 0.281 nan 8.270 nan 0.000 0.446 78 S N -0.030 115.681 115.700 0.018 0.000 2.387 78 S HA -0.057 4.411 4.470 -0.002 0.000 0.226 78 S C 1.990 176.593 174.600 0.004 0.000 1.026 78 S CA 1.160 59.369 58.200 0.015 0.000 0.972 78 S CB -0.165 63.050 63.200 0.024 0.000 0.814 78 S HN 0.594 nan 8.310 nan 0.000 0.477 79 G N 1.913 110.711 108.800 -0.002 0.000 2.402 79 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.216 79 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.216 79 G C 1.024 175.920 174.900 -0.007 0.000 1.162 79 G CA 0.878 45.970 45.100 -0.012 0.000 0.777 79 G HN 0.355 nan 8.290 nan 0.000 0.539 80 D N 0.683 121.082 120.400 -0.002 0.000 2.078 80 D HA -0.075 4.563 4.640 -0.002 0.000 0.193 80 D C 2.631 178.931 176.300 -0.001 0.000 0.990 80 D CA 0.676 54.675 54.000 -0.002 0.000 0.827 80 D CB -0.358 40.442 40.800 0.000 0.000 0.975 80 D HN 0.180 nan 8.370 nan 0.000 0.451 81 R N 0.305 120.806 120.500 0.002 0.000 2.153 81 R HA -0.125 4.213 4.340 -0.002 0.000 0.252 81 R C 2.333 178.635 176.300 0.003 0.000 1.158 81 R CA 1.342 57.444 56.100 0.003 0.000 0.975 81 R CB -0.368 29.936 30.300 0.006 0.000 0.871 81 R HN 0.032 nan 8.270 nan 0.000 0.450 82 S N -0.401 115.299 115.700 0.001 0.000 2.470 82 S HA 0.038 4.506 4.470 -0.002 0.000 0.225 82 S C 1.646 176.246 174.600 -0.000 0.000 1.006 82 S CA 0.551 58.752 58.200 0.001 0.000 0.934 82 S CB 0.170 63.368 63.200 -0.002 0.000 0.778 82 S HN 0.266 nan 8.310 nan 0.000 0.517 83 R N 0.428 120.927 120.500 -0.002 0.000 2.140 83 R HA 0.259 4.597 4.340 -0.002 0.000 0.213 83 R C 2.501 178.801 176.300 -0.000 0.000 1.059 83 R CA 0.867 56.965 56.100 -0.002 0.000 1.000 83 R CB -0.301 29.996 30.300 -0.005 0.000 0.910 83 R HN 0.347 nan 8.270 nan 0.000 0.455 84 A N 1.542 124.362 122.820 0.000 0.000 1.902 84 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 84 A C 2.351 179.938 177.584 0.005 0.000 1.181 84 A CA 1.766 53.803 52.037 0.001 0.000 0.623 84 A CB -0.605 18.394 19.000 -0.001 0.000 0.818 84 A HN 0.360 nan 8.150 nan 0.000 0.443 85 A N -0.234 122.590 122.820 0.007 0.000 1.898 85 A HA 0.203 4.522 4.320 -0.002 0.000 0.216 85 A C 2.481 180.071 177.584 0.010 0.000 1.181 85 A CA 1.943 53.986 52.037 0.010 0.000 0.620 85 A CB -0.965 18.043 19.000 0.012 0.000 0.819 85 A HN 1.064 nan 8.150 nan 0.000 0.442 86 A N -0.466 122.359 122.820 0.007 0.000 1.972 86 A HA -0.128 4.191 4.320 -0.002 0.000 0.219 86 A C 2.232 179.819 177.584 0.006 0.000 1.169 86 A CA 1.462 53.503 52.037 0.006 0.000 0.635 86 A CB -0.366 18.636 19.000 0.003 0.000 0.810 86 A HN 0.531 nan 8.150 nan 0.000 0.446 87 R N -2.003 118.501 120.500 0.006 0.000 2.210 87 R HA 0.171 4.510 4.340 -0.002 0.000 0.203 87 R C 1.257 177.566 176.300 0.016 0.000 1.010 87 R CA 0.617 56.722 56.100 0.008 0.000 1.008 87 R CB -0.004 30.299 30.300 0.005 0.000 0.923 87 R HN 0.702 nan 8.270 nan 0.000 0.469 88 G N 1.399 110.210 108.800 0.019 0.000 2.132 88 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.234 88 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.234 88 G C 0.111 175.033 174.900 0.037 0.000 0.989 88 G CA 0.320 45.441 45.100 0.035 0.000 0.676 88 G HN 0.253 nan 8.290 nan 0.000 0.522 89 D N -0.688 119.720 120.400 0.014 0.000 2.310 89 D HA 0.176 4.814 4.640 -0.002 0.000 0.212 89 D C 1.106 177.397 176.300 -0.015 0.000 0.965 89 D CA 1.209 55.206 54.000 -0.005 0.000 0.879 89 D CB 0.511 41.305 40.800 -0.009 0.000 0.921 89 D HN 0.418 nan 8.370 nan 0.000 0.510 90 V N -1.241 118.674 119.914 0.001 0.000 2.971 90 V HA 0.745 4.863 4.120 -0.002 0.000 0.309 90 V C 0.138 176.244 176.094 0.020 0.000 1.130 90 V CA -0.068 62.233 62.300 0.001 0.000 0.964 90 V CB 2.118 33.942 31.823 0.001 0.000 1.029 90 V HN 0.293 nan 8.190 nan 0.000 0.427 91 G N 3.146 111.961 108.800 0.026 0.000 2.339 91 G HA2 0.196 4.155 3.960 -0.002 0.000 0.381 91 G HA3 0.196 4.155 3.960 -0.002 0.000 0.381 91 G C -1.472 173.464 174.900 0.060 0.000 1.400 91 G CA -0.629 44.495 45.100 0.040 0.000 1.002 91 G HN 0.782 nan 8.290 nan 0.000 0.633 92 E N -0.488 119.758 120.200 0.076 0.000 2.156 92 E HA 0.526 4.875 4.350 -0.002 0.000 0.279 92 E C -0.683 175.994 176.600 0.129 0.000 0.965 92 E CA -0.828 55.631 56.400 0.099 0.000 0.789 92 E CB 1.357 31.111 29.700 0.090 0.000 1.098 92 E HN 0.456 nan 8.360 nan 0.000 0.397 93 L N 4.357 125.643 121.223 0.105 0.000 2.283 93 L HA 0.202 4.541 4.340 -0.002 0.000 0.287 93 L C -0.403 176.533 176.870 0.110 0.000 1.073 93 L CA 0.231 55.097 54.840 0.043 0.000 0.822 93 L CB 1.210 43.155 42.059 -0.189 0.000 1.186 93 L HN 0.364 nan 8.230 nan 0.000 0.436 94 S N 4.828 120.705 115.700 0.295 0.000 2.430 94 S HA 0.610 5.079 4.470 -0.002 0.000 0.289 94 S C -0.455 174.161 174.600 0.025 0.000 1.143 94 S CA -0.649 57.595 58.200 0.072 0.000 1.067 94 S CB 0.387 63.553 63.200 -0.056 0.000 0.964 94 S HN 0.412 nan 8.310 nan 0.000 0.485 95 V N 3.997 123.915 119.914 0.006 0.000 2.630 95 V HA 0.902 5.021 4.120 -0.002 0.000 0.305 95 V C 0.425 176.578 176.094 0.100 0.000 1.046 95 V CA -0.627 61.692 62.300 0.032 0.000 0.934 95 V CB 1.466 33.268 31.823 -0.034 0.000 1.003 95 V HN 1.057 nan 8.190 nan 0.000 0.451 96 A N 3.376 126.298 122.820 0.169 0.000 2.423 96 A HA 1.002 5.320 4.320 -0.002 0.000 0.304 96 A C -1.343 176.429 177.584 0.314 0.000 1.104 96 A CA -0.598 51.547 52.037 0.180 0.000 0.757 96 A CB 1.849 20.907 19.000 0.097 0.000 1.313 96 A HN 1.276 nan 8.150 nan 0.000 0.423 97 Y N -1.483 118.871 120.300 0.089 0.000 2.597 97 Y HA 0.801 5.350 4.550 -0.002 0.000 0.340 97 Y C -1.652 174.278 175.900 0.051 0.000 1.097 97 Y CA -1.800 56.374 58.100 0.123 0.000 1.037 97 Y CB 1.440 39.919 38.460 0.031 0.000 1.305 97 Y HN 0.748 nan 8.280 nan 0.000 0.463 98 F N 2.513 122.444 119.950 -0.031 0.000 2.585 98 F HA 0.716 5.242 4.527 -0.002 0.000 0.319 98 F C 0.208 176.112 175.800 0.173 0.000 1.165 98 F CA 0.432 58.342 58.000 -0.150 0.000 0.949 98 F CB 1.541 40.481 39.000 -0.099 0.000 1.218 98 F HN 1.240 nan 8.300 nan 0.000 0.453 99 G N 3.457 112.109 108.800 -0.247 0.000 2.545 99 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.216 99 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.216 99 G C 0.512 175.495 174.900 0.139 0.000 1.314 99 G CA -0.024 45.019 45.100 -0.095 0.000 0.906 99 G HN 1.405 nan 8.290 nan 0.000 0.563 100 T N -0.989 113.659 114.554 0.157 0.000 3.148 100 T HA 0.305 4.653 4.350 -0.002 0.000 0.253 100 T C -0.159 174.642 174.700 0.169 0.000 1.134 100 T CA 1.263 63.509 62.100 0.244 0.000 1.051 100 T CB -0.207 68.803 68.868 0.237 0.000 0.959 100 T HN 0.401 nan 8.240 nan 0.000 0.525 101 P HA 0.034 nan 4.420 nan 0.000 0.221 101 P C 1.442 178.689 177.300 -0.089 0.000 1.145 101 P CA 0.269 63.420 63.100 0.085 0.000 0.795 101 P CB -0.178 31.660 31.700 0.230 0.000 0.775 102 I N -1.522 118.916 120.570 -0.220 0.000 2.423 102 I HA -0.239 3.929 4.170 -0.002 0.000 0.254 102 I C 1.698 177.573 176.117 -0.404 0.000 1.151 102 I CA 1.504 62.496 61.300 -0.513 0.000 1.421 102 I CB -0.656 36.813 38.000 -0.885 0.000 1.079 102 I HN -0.076 nan 8.210 nan 0.000 0.431 103 Y N -0.691 119.539 120.300 -0.116 0.000 2.561 103 Y HA 0.012 4.561 4.550 -0.003 0.000 0.291 103 Y C 2.515 178.362 175.900 -0.088 0.000 1.141 103 Y CA 0.655 58.707 58.100 -0.080 0.000 1.303 103 Y CB 0.040 38.488 38.460 -0.020 0.000 1.015 103 Y HN 0.123 nan 8.280 nan 0.000 0.547 104 R N -1.539 118.979 120.500 0.029 0.000 5.266 104 R HA -0.046 4.293 4.340 -0.002 0.000 0.074 104 R C 2.149 178.435 176.300 -0.022 0.000 0.697 104 R CA 1.002 57.103 56.100 0.002 0.000 1.217 104 R CB -0.463 29.849 30.300 0.020 0.000 1.389 104 R HN 0.162 nan 8.270 nan 0.000 0.392 105 S N 2.179 117.884 115.700 0.008 0.000 2.359 105 S HA -0.195 4.273 4.470 -0.002 0.000 0.224 105 S C 2.023 176.615 174.600 -0.015 0.000 1.035 105 S CA 1.607 59.834 58.200 0.046 0.000 1.018 105 S CB -0.729 62.554 63.200 0.139 0.000 0.876 105 S HN 0.394 nan 8.310 nan 0.000 0.448 106 L N 2.838 123.934 121.223 -0.211 0.000 1.989 106 L HA -0.024 4.315 4.340 -0.002 0.000 0.211 106 L C -0.674 176.021 176.870 -0.293 0.000 1.071 106 L CA 1.603 56.094 54.840 -0.581 0.000 0.749 106 L CB -1.026 40.469 42.059 -0.940 0.000 0.890 106 L HN 0.244 nan 8.230 nan 0.000 0.431 107 P HA -0.148 nan 4.420 nan 0.000 0.222 107 P C 2.078 179.344 177.300 -0.057 0.000 1.153 107 P CA 1.280 64.300 63.100 -0.133 0.000 0.798 107 P CB -0.020 31.594 31.700 -0.143 0.000 0.796 108 L N -0.880 120.320 121.223 -0.038 0.000 2.042 108 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 108 L C 2.757 179.643 176.870 0.026 0.000 1.076 108 L CA 1.392 56.230 54.840 -0.003 0.000 0.749 108 L CB -0.807 41.257 42.059 0.008 0.000 0.893 108 L HN -0.039 nan 8.230 nan 0.000 0.432 109 L N -0.626 120.633 121.223 0.059 0.000 1.994 109 L HA -0.266 4.073 4.340 -0.002 0.000 0.208 109 L C 2.540 179.520 176.870 0.184 0.000 1.071 109 L CA 1.252 56.161 54.840 0.115 0.000 0.745 109 L CB -0.337 41.866 42.059 0.241 0.000 0.892 109 L HN 0.253 nan 8.230 nan 0.000 0.431 110 L N -0.901 120.447 121.223 0.208 0.000 2.081 110 L HA -0.266 4.072 4.340 -0.002 0.000 0.212 110 L C 2.830 179.787 176.870 0.146 0.000 1.080 110 L CA 0.904 55.880 54.840 0.227 0.000 0.754 110 L CB -0.727 41.373 42.059 0.068 0.000 0.893 110 L HN 0.316 nan 8.230 nan 0.000 0.433 111 R N 0.879 121.410 120.500 0.051 0.000 2.080 111 R HA -0.136 4.202 4.340 -0.002 0.000 0.236 111 R C 2.252 178.546 176.300 -0.011 0.000 1.137 111 R CA 2.021 58.126 56.100 0.008 0.000 0.943 111 R CB -0.951 29.344 30.300 -0.008 0.000 0.846 111 R HN 0.337 nan 8.270 nan 0.000 0.431 112 A N 0.018 122.826 122.820 -0.021 0.000 1.940 112 A HA -0.178 4.140 4.320 -0.002 0.000 0.219 112 A C 2.177 179.618 177.584 -0.238 0.000 1.176 112 A CA 1.462 53.462 52.037 -0.063 0.000 0.631 112 A CB -0.797 18.199 19.000 -0.006 0.000 0.814 112 A HN 0.442 nan 8.150 nan 0.000 0.446 113 F N 0.568 120.202 119.950 -0.527 0.000 2.051 113 F HA -0.103 4.423 4.527 -0.002 0.000 0.296 113 F C 1.842 177.557 175.800 -0.141 0.000 1.122 113 F CA 1.768 59.459 58.000 -0.517 0.000 1.201 113 F CB -0.598 38.349 39.000 -0.089 0.000 0.978 113 F HN 0.122 nan 8.300 nan 0.000 0.472 114 L N -0.276 120.774 121.223 -0.289 0.000 2.191 114 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 114 L C 2.265 179.005 176.870 -0.217 0.000 1.103 114 L CA 1.616 56.246 54.840 -0.350 0.000 0.769 114 L CB -1.032 40.933 42.059 -0.157 0.000 0.908 114 L HN 0.198 nan 8.230 nan 0.000 0.438 115 T N -1.163 113.313 114.554 -0.131 0.000 2.821 115 T HA -0.105 4.244 4.350 -0.002 0.000 0.267 115 T C 1.798 176.459 174.700 -0.065 0.000 1.046 115 T CA 1.606 63.660 62.100 -0.076 0.000 1.139 115 T CB -0.073 68.773 68.868 -0.037 0.000 0.871 115 T HN 0.485 nan 8.240 nan 0.000 0.454 116 S N -0.169 115.498 115.700 -0.055 0.000 2.540 116 S HA 0.203 4.672 4.470 -0.002 0.000 0.218 116 S C 0.585 175.159 174.600 -0.043 0.000 0.977 116 S CA -0.443 57.756 58.200 -0.002 0.000 0.918 116 S CB 0.369 63.637 63.200 0.113 0.000 0.806 116 S HN 0.198 nan 8.310 nan 0.000 0.496 117 T N 3.640 118.098 114.554 -0.160 0.000 3.428 117 T HA 0.346 4.695 4.350 -0.002 0.000 0.301 117 T C -2.584 171.969 174.700 -0.246 0.000 1.323 117 T CA -0.839 61.137 62.100 -0.208 0.000 1.647 117 T CB 1.387 70.063 68.868 -0.320 0.000 0.871 117 T HN -0.014 nan 8.240 nan 0.000 0.627 118 P HA -0.049 nan 4.420 nan 0.000 0.220 118 P C 1.530 178.759 177.300 -0.118 0.000 1.148 118 P CA 0.919 63.940 63.100 -0.131 0.000 0.803 118 P CB -0.125 31.525 31.700 -0.083 0.000 0.782 119 T N -3.870 110.622 114.554 -0.103 0.000 3.219 119 T HA 0.461 4.810 4.350 -0.002 0.000 0.249 119 T C 0.787 175.439 174.700 -0.081 0.000 1.099 119 T CA -0.370 61.685 62.100 -0.076 0.000 0.988 119 T CB -0.564 68.275 68.868 -0.049 0.000 0.999 119 T HN -0.001 nan 8.240 nan 0.000 0.550 120 A N 1.994 124.730 122.820 -0.140 0.000 2.302 120 A HA 0.658 4.977 4.320 -0.002 0.000 0.285 120 A C 0.766 178.308 177.584 -0.069 0.000 1.105 120 A CA -0.558 51.409 52.037 -0.117 0.000 0.816 120 A CB 0.497 19.328 19.000 -0.281 0.000 1.067 120 A HN 0.562 nan 8.150 nan 0.000 0.489 121 T N -1.853 112.707 114.554 0.011 0.000 2.927 121 T HA 0.752 5.100 4.350 -0.002 0.000 0.286 121 T C -0.520 174.233 174.700 0.088 0.000 1.040 121 T CA -0.721 61.396 62.100 0.030 0.000 1.010 121 T CB 1.298 70.178 68.868 0.021 0.000 1.177 121 T HN 0.792 nan 8.240 nan 0.000 0.546 122 V N 1.363 121.313 119.914 0.060 0.000 2.888 122 V HA 0.706 4.825 4.120 -0.002 0.000 0.309 122 V C -0.157 175.952 176.094 0.025 0.000 1.114 122 V CA -0.882 61.449 62.300 0.052 0.000 0.940 122 V CB 2.214 34.062 31.823 0.042 0.000 1.021 122 V HN 1.325 nan 8.190 nan 0.000 0.426 123 S N 4.238 119.952 115.700 0.023 0.000 2.664 123 S HA 0.894 5.363 4.470 -0.002 0.000 0.304 123 S C -0.986 173.623 174.600 0.016 0.000 1.099 123 S CA -0.803 57.408 58.200 0.019 0.000 1.003 123 S CB 2.133 65.347 63.200 0.024 0.000 1.092 123 S HN 0.664 nan 8.310 nan 0.000 0.525 124 L N 1.553 122.796 121.223 0.033 0.000 2.516 124 L HA 0.517 4.855 4.340 -0.002 0.000 0.267 124 L C -1.390 175.555 176.870 0.124 0.000 0.957 124 L CA -0.234 54.646 54.840 0.067 0.000 0.860 124 L CB 2.248 44.322 42.059 0.026 0.000 1.265 124 L HN 1.009 nan 8.230 nan 0.000 0.403 125 T N 0.108 114.759 114.554 0.161 0.000 2.848 125 T HA 0.282 4.630 4.350 -0.002 0.000 0.285 125 T C -0.595 174.163 174.700 0.096 0.000 0.995 125 T CA -0.579 61.607 62.100 0.144 0.000 0.970 125 T CB 1.438 70.349 68.868 0.072 0.000 0.976 125 T HN 0.541 nan 8.240 nan 0.000 0.441 126 H N 2.888 121.884 119.070 -0.123 0.000 2.928 126 H HA 0.526 5.081 4.556 -0.002 0.000 0.338 126 H C -0.424 174.778 175.328 -0.210 0.000 1.047 126 H CA 0.221 55.931 56.048 -0.563 0.000 1.435 126 H CB 0.390 29.873 29.762 -0.465 0.000 1.428 126 H HN 0.510 nan 8.280 nan 0.000 0.590 127 M N 4.278 123.532 119.600 -0.578 0.000 2.307 127 M HA 0.118 4.596 4.480 -0.002 0.000 0.279 127 M C -0.588 175.611 176.300 -0.168 0.000 1.080 127 M CA -0.617 54.577 55.300 -0.176 0.000 0.964 127 M CB 1.768 34.326 32.600 -0.070 0.000 1.825 127 M HN 0.861 nan 8.290 nan 0.000 0.489 128 T N 0.108 114.630 114.554 -0.053 0.000 2.795 128 T HA 0.236 4.585 4.350 -0.002 0.000 0.314 128 T C 0.822 175.389 174.700 -0.221 0.000 1.069 128 T CA -0.186 61.805 62.100 -0.182 0.000 1.071 128 T CB 0.905 69.692 68.868 -0.135 0.000 0.988 128 T HN 0.784 nan 8.240 nan 0.000 0.543 129 K N 0.426 120.573 120.400 -0.421 0.000 2.148 129 K HA -0.080 4.238 4.320 -0.002 0.000 0.204 129 K C 1.735 178.179 176.600 -0.261 0.000 1.050 129 K CA 1.236 57.297 56.287 -0.376 0.000 0.942 129 K CB -0.096 31.941 32.500 -0.772 0.000 0.724 129 K HN 0.579 nan 8.250 nan 0.000 0.446 130 D N 1.288 121.552 120.400 -0.227 0.000 2.097 130 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 130 D C 1.689 177.952 176.300 -0.062 0.000 0.984 130 D CA 1.132 55.056 54.000 -0.126 0.000 0.826 130 D CB -0.036 40.702 40.800 -0.105 0.000 0.973 130 D HN 0.254 nan 8.370 nan 0.000 0.460 131 E N 0.493 120.661 120.200 -0.053 0.000 2.160 131 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 131 E C 2.162 178.762 176.600 0.000 0.000 0.991 131 E CA 0.713 57.100 56.400 -0.022 0.000 0.810 131 E CB 0.009 29.701 29.700 -0.013 0.000 0.742 131 E HN 0.397 nan 8.360 nan 0.000 0.466 132 Q N 0.254 120.074 119.800 0.032 0.000 2.016 132 Q HA -0.136 4.203 4.340 -0.002 0.000 0.200 132 Q C 2.486 178.538 176.000 0.088 0.000 0.978 132 Q CA 1.298 57.158 55.803 0.096 0.000 0.833 132 Q CB -0.120 28.760 28.738 0.237 0.000 0.895 132 Q HN 0.178 nan 8.270 nan 0.000 0.427 133 V N 1.724 121.708 119.914 0.117 0.000 2.317 133 V HA -0.305 3.813 4.120 -0.002 0.000 0.251 133 V C 2.003 178.055 176.094 -0.070 0.000 1.065 133 V CA 2.133 64.438 62.300 0.007 0.000 1.049 133 V CB -0.548 31.248 31.823 -0.045 0.000 0.651 133 V HN 0.389 nan 8.190 nan 0.000 0.450 134 E N -0.103 120.070 120.200 -0.046 0.000 2.107 134 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 134 E C 2.340 178.920 176.600 -0.034 0.000 0.982 134 E CA 1.003 57.376 56.400 -0.045 0.000 0.809 134 E CB -0.421 29.262 29.700 -0.028 0.000 0.756 134 E HN 0.666 nan 8.360 nan 0.000 0.459 135 G N 1.229 110.015 108.800 -0.023 0.000 2.422 135 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.218 135 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.218 135 G C 1.568 176.446 174.900 -0.036 0.000 1.146 135 G CA 0.398 45.481 45.100 -0.028 0.000 0.769 135 G HN 0.079 nan 8.290 nan 0.000 0.547 136 L N -0.336 120.871 121.223 -0.027 0.000 2.179 136 L HA 0.200 4.538 4.340 -0.002 0.000 0.208 136 L C 2.577 179.436 176.870 -0.018 0.000 1.096 136 L CA 0.319 55.149 54.840 -0.016 0.000 0.779 136 L CB -0.144 41.910 42.059 -0.010 0.000 0.922 136 L HN 0.142 nan 8.230 nan 0.000 0.443 137 L N -0.743 120.457 121.223 -0.038 0.000 2.446 137 L HA 0.069 4.407 4.340 -0.002 0.000 0.219 137 L C 2.388 179.246 176.870 -0.020 0.000 1.116 137 L CA 0.383 55.203 54.840 -0.033 0.000 0.844 137 L CB -0.343 41.678 42.059 -0.062 0.000 0.970 137 L HN 0.172 nan 8.230 nan 0.000 0.457 138 A N -0.540 122.265 122.820 -0.025 0.000 2.195 138 A HA 0.338 4.657 4.320 -0.002 0.000 0.210 138 A C 1.848 179.417 177.584 -0.024 0.000 1.165 138 A CA 0.745 52.770 52.037 -0.021 0.000 0.806 138 A CB -0.123 18.863 19.000 -0.023 0.000 0.847 138 A HN 0.449 nan 8.150 nan 0.000 0.482 139 G N -0.853 107.927 108.800 -0.033 0.000 2.205 139 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.261 139 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.261 139 G C 1.255 176.080 174.900 -0.124 0.000 0.980 139 G CA 1.494 46.562 45.100 -0.053 0.000 0.632 139 G HN 1.242 nan 8.290 nan 0.000 0.533 140 T N -1.072 113.421 114.554 -0.102 0.000 2.915 140 T HA 0.345 4.694 4.350 -0.002 0.000 0.269 140 T C 1.332 175.922 174.700 -0.184 0.000 1.071 140 T CA 1.439 63.469 62.100 -0.117 0.000 1.132 140 T CB -0.155 68.675 68.868 -0.063 0.000 0.878 140 T HN 1.567 nan 8.240 nan 0.000 0.479 141 I N -2.553 117.909 120.570 -0.180 0.000 2.892 141 I HA 0.622 4.790 4.170 -0.002 0.000 0.306 141 I C 0.505 176.497 176.117 -0.208 0.000 1.078 141 I CA -1.378 59.796 61.300 -0.210 0.000 1.032 141 I CB 1.762 39.722 38.000 -0.067 0.000 1.229 141 I HN -0.172 nan 8.210 nan 0.000 0.435 142 H N 1.983 121.046 119.070 -0.011 0.000 2.557 142 H HA 0.495 5.049 4.556 -0.003 0.000 0.281 142 H C -0.174 175.160 175.328 0.011 0.000 0.990 142 H CA 0.447 56.485 56.048 -0.017 0.000 1.278 142 H CB 1.429 31.147 29.762 -0.073 0.000 1.451 142 H HN 0.366 nan 8.280 nan 0.000 0.516 143 V N 0.356 120.342 119.914 0.119 0.000 2.969 143 V HA 0.679 4.798 4.120 -0.002 0.000 0.304 143 V C -0.804 175.364 176.094 0.124 0.000 1.192 143 V CA -0.513 61.858 62.300 0.118 0.000 0.962 143 V CB 1.953 33.830 31.823 0.090 0.000 1.045 143 V HN 0.344 nan 8.190 nan 0.000 0.428 144 G N 3.447 112.278 108.800 0.051 0.000 2.600 144 G HA2 0.826 4.785 3.960 -0.002 0.000 0.303 144 G HA3 0.826 4.785 3.960 -0.002 0.000 0.303 144 G C -1.977 172.916 174.900 -0.011 0.000 1.253 144 G CA -0.610 44.548 45.100 0.098 0.000 0.974 144 G HN 0.528 nan 8.290 nan 0.000 0.483 145 F N -0.476 119.537 119.950 0.104 0.000 2.581 145 F HA 0.755 5.280 4.527 -0.002 0.000 0.311 145 F C 0.352 176.281 175.800 0.214 0.000 1.113 145 F CA -0.386 57.693 58.000 0.132 0.000 0.935 145 F CB 2.790 41.883 39.000 0.156 0.000 1.232 145 F HN 0.628 nan 8.300 nan 0.000 0.445 146 S N 1.170 117.070 115.700 0.333 0.000 2.724 146 S HA 0.494 4.962 4.470 -0.002 0.000 0.278 146 S C 0.341 175.060 174.600 0.198 0.000 1.190 146 S CA -0.698 57.723 58.200 0.369 0.000 0.860 146 S CB 1.575 65.088 63.200 0.521 0.000 1.206 146 S HN 0.599 nan 8.310 nan 0.000 0.507 147 R N -0.291 120.282 120.500 0.122 0.000 2.041 147 R HA 0.285 4.623 4.340 -0.002 0.000 0.221 147 R C -0.243 175.813 176.300 -0.406 0.000 1.196 147 R CA 1.153 57.098 56.100 -0.258 0.000 0.969 147 R CB -0.405 29.657 30.300 -0.396 0.000 0.858 147 R HN 0.481 nan 8.270 nan 0.000 0.444 148 F N -1.047 119.046 119.950 0.238 0.000 2.556 148 F HA 0.480 5.005 4.527 -0.002 0.000 0.327 148 F C -0.547 175.385 175.800 0.219 0.000 1.059 148 F CA -1.077 57.036 58.000 0.188 0.000 0.953 148 F CB 1.355 40.429 39.000 0.122 0.000 1.227 148 F HN -0.153 nan 8.300 nan 0.000 0.478 149 F N 1.920 121.995 119.950 0.209 0.000 2.670 149 F HA 0.464 4.989 4.527 -0.003 0.000 0.332 149 F C -2.741 173.099 175.800 0.068 0.000 1.179 149 F CA -2.000 56.055 58.000 0.092 0.000 1.076 149 F CB 1.334 40.359 39.000 0.041 0.000 1.322 149 F HN 0.204 nan 8.300 nan 0.000 0.515 150 P HA 0.318 nan 4.420 nan 0.000 0.271 150 P C -0.871 176.536 177.300 0.179 0.000 1.216 150 P CA -0.335 62.792 63.100 0.045 0.000 0.776 150 P CB 0.623 32.282 31.700 -0.069 0.000 0.881 151 R N 2.096 122.669 120.500 0.120 0.000 2.489 151 R HA 0.197 4.536 4.340 -0.002 0.000 0.287 151 R C 0.381 176.744 176.300 0.106 0.000 1.053 151 R CA 0.501 56.667 56.100 0.109 0.000 1.036 151 R CB -0.053 30.273 30.300 0.044 0.000 0.966 151 R HN 0.551 nan 8.270 nan 0.000 0.432 152 H N 3.686 122.785 119.070 0.048 0.000 2.679 152 H HA 0.198 4.753 4.556 -0.001 0.000 0.360 152 H C -1.811 173.521 175.328 0.008 0.000 1.105 152 H CA -2.305 53.762 56.048 0.032 0.000 1.196 152 H CB 2.211 32.009 29.762 0.060 0.000 1.636 152 H HN 0.362 nan 8.280 nan 0.000 0.531 153 P HA -0.180 nan 4.420 nan 0.000 0.219 153 P C 0.996 178.360 177.300 0.106 0.000 1.159 153 P CA 2.340 65.485 63.100 0.075 0.000 0.944 153 P CB -0.055 31.677 31.700 0.054 0.000 0.792 154 G N -2.114 106.782 108.800 0.160 0.000 3.371 154 G HA2 0.249 4.207 3.960 -0.002 0.000 0.248 154 G HA3 0.249 4.207 3.960 -0.002 0.000 0.248 154 G C 0.129 175.039 174.900 0.018 0.000 1.161 154 G CA -0.057 45.084 45.100 0.068 0.000 0.796 154 G HN 0.128 nan 8.290 nan 0.000 0.539 155 I N 0.459 121.033 120.570 0.008 0.000 2.474 155 I HA 0.373 4.541 4.170 -0.002 0.000 0.294 155 I C -0.647 175.359 176.117 -0.185 0.000 1.005 155 I CA -1.239 60.008 61.300 -0.089 0.000 1.113 155 I CB 1.911 39.889 38.000 -0.038 0.000 1.289 155 I HN 0.034 nan 8.210 nan 0.000 0.436 156 E N 5.827 125.785 120.200 -0.404 0.000 2.175 156 E HA 0.557 4.906 4.350 -0.002 0.000 0.278 156 E C -1.137 175.094 176.600 -0.615 0.000 0.969 156 E CA -0.468 55.617 56.400 -0.525 0.000 0.796 156 E CB 1.392 30.651 29.700 -0.736 0.000 1.104 156 E HN 0.432 nan 8.360 nan 0.000 0.395 157 I N 4.867 125.216 120.570 -0.369 0.000 2.355 157 I HA 0.273 4.442 4.170 -0.002 0.000 0.288 157 I C -0.891 175.095 176.117 -0.220 0.000 0.999 157 I CA -0.989 60.132 61.300 -0.299 0.000 1.163 157 I CB 1.555 39.473 38.000 -0.137 0.000 1.316 157 I HN 0.269 nan 8.210 nan 0.000 0.454 158 V N 5.289 125.082 119.914 -0.201 0.000 2.417 158 V HA 0.260 4.379 4.120 -0.002 0.000 0.291 158 V C 0.078 176.134 176.094 -0.063 0.000 1.024 158 V CA -0.803 61.443 62.300 -0.089 0.000 0.861 158 V CB 1.736 33.553 31.823 -0.010 0.000 0.985 158 V HN 0.661 nan 8.190 nan 0.000 0.436 159 N N 4.098 122.780 118.700 -0.029 0.000 2.401 159 N HA 0.254 4.993 4.740 -0.002 0.000 0.255 159 N C 0.700 176.211 175.510 0.001 0.000 1.110 159 N CA -0.207 52.837 53.050 -0.009 0.000 0.949 159 N CB 0.689 39.182 38.487 0.010 0.000 1.110 159 N HN 0.732 nan 8.380 nan 0.000 0.490 160 I N 0.385 120.960 120.570 0.009 0.000 3.526 160 I HA 0.520 4.688 4.170 -0.002 0.000 0.294 160 I C 0.425 176.566 176.117 0.040 0.000 1.229 160 I CA -0.241 61.075 61.300 0.027 0.000 1.408 160 I CB 0.230 38.259 38.000 0.047 0.000 1.127 160 I HN 0.349 nan 8.210 nan 0.000 0.439 161 A N 0.899 123.744 122.820 0.042 0.000 2.566 161 A HA 0.773 5.092 4.320 -0.002 0.000 0.292 161 A C -1.345 176.261 177.584 0.036 0.000 1.112 161 A CA -0.487 51.575 52.037 0.042 0.000 0.707 161 A CB 1.719 20.750 19.000 0.052 0.000 1.302 161 A HN 0.223 nan 8.150 nan 0.000 0.409 162 Q N 1.204 121.028 119.800 0.039 0.000 2.337 162 Q HA 0.340 4.678 4.340 -0.002 0.000 0.260 162 Q C -1.370 174.662 176.000 0.053 0.000 0.982 162 Q CA -0.049 55.781 55.803 0.045 0.000 0.734 162 Q CB 1.934 30.698 28.738 0.044 0.000 1.272 162 Q HN 0.838 nan 8.270 nan 0.000 0.461 163 E N 1.370 121.607 120.200 0.062 0.000 2.207 163 E HA 0.297 4.646 4.350 -0.002 0.000 0.270 163 E C -0.714 175.945 176.600 0.099 0.000 0.927 163 E CA -0.785 55.661 56.400 0.077 0.000 0.799 163 E CB 1.568 31.308 29.700 0.067 0.000 1.172 163 E HN 0.344 nan 8.360 nan 0.000 0.404 164 D N 1.328 121.796 120.400 0.114 0.000 2.363 164 D HA 0.177 4.815 4.640 -0.002 0.000 0.240 164 D C -0.206 176.187 176.300 0.156 0.000 1.236 164 D CA 0.305 54.360 54.000 0.092 0.000 0.927 164 D CB 0.694 41.520 40.800 0.043 0.000 1.150 164 D HN 0.195 nan 8.370 nan 0.000 0.458 165 L N 0.802 122.062 121.223 0.061 0.000 2.346 165 L HA 0.364 4.703 4.340 -0.002 0.000 0.276 165 L C -1.015 175.879 176.870 0.040 0.000 1.006 165 L CA -0.842 54.092 54.840 0.156 0.000 0.817 165 L CB 1.053 43.186 42.059 0.123 0.000 1.272 165 L HN 0.257 nan 8.230 nan 0.000 0.421 166 Y N 2.079 122.445 120.300 0.110 0.000 2.446 166 Y HA 0.437 4.985 4.550 -0.003 0.000 0.345 166 Y C -0.154 175.846 175.900 0.166 0.000 0.984 166 Y CA -0.858 57.321 58.100 0.131 0.000 1.058 166 Y CB 2.071 40.617 38.460 0.142 0.000 1.220 166 Y HN 0.333 nan 8.280 nan 0.000 0.455 167 L N 3.019 124.379 121.223 0.228 0.000 2.380 167 L HA 0.715 5.053 4.340 -0.002 0.000 0.273 167 L C -0.307 176.644 176.870 0.135 0.000 1.138 167 L CA -0.081 54.816 54.840 0.096 0.000 0.832 167 L CB 0.225 42.208 42.059 -0.127 0.000 1.124 167 L HN 0.697 nan 8.230 nan 0.000 0.454 168 A N 5.851 128.696 122.820 0.043 0.000 2.318 168 A HA 0.743 5.062 4.320 -0.002 0.000 0.317 168 A C -0.931 176.532 177.584 -0.201 0.000 1.159 168 A CA -0.121 51.813 52.037 -0.171 0.000 0.799 168 A CB 1.185 20.117 19.000 -0.114 0.000 1.194 168 A HN 1.112 nan 8.150 nan 0.000 0.479 169 V N 0.216 119.983 119.914 -0.245 0.000 3.078 169 V HA 0.546 4.665 4.120 -0.002 0.000 0.311 169 V C 0.115 176.153 176.094 -0.092 0.000 1.138 169 V CA -0.965 61.276 62.300 -0.099 0.000 1.007 169 V CB 1.414 33.244 31.823 0.012 0.000 1.045 169 V HN 0.994 nan 8.190 nan 0.000 0.432 170 H N 2.404 121.436 119.070 -0.063 0.000 2.948 170 H HA 0.110 4.665 4.556 -0.002 0.000 0.351 170 H C 1.494 176.803 175.328 -0.031 0.000 1.079 170 H CA 1.388 57.405 56.048 -0.052 0.000 1.407 170 H CB 1.040 30.790 29.762 -0.021 0.000 1.373 170 H HN 0.963 nan 8.280 nan 0.000 0.605 171 R N 2.239 122.405 120.500 -0.558 0.000 2.133 171 R HA -0.209 4.129 4.340 -0.002 0.000 0.247 171 R C 2.123 178.447 176.300 0.039 0.000 1.151 171 R CA 2.220 58.185 56.100 -0.226 0.000 0.971 171 R CB -0.394 29.739 30.300 -0.278 0.000 0.866 171 R HN 0.675 nan 8.270 nan 0.000 0.447 172 S N -0.282 115.591 115.700 0.289 0.000 2.442 172 S HA -0.091 4.378 4.470 -0.002 0.000 0.236 172 S C 1.270 175.956 174.600 0.144 0.000 1.007 172 S CA 0.741 59.077 58.200 0.228 0.000 0.965 172 S CB 0.124 63.466 63.200 0.236 0.000 0.773 172 S HN 0.442 nan 8.310 nan 0.000 0.504 173 Q N 1.426 121.326 119.800 0.167 0.000 2.222 173 Q HA 0.246 4.584 4.340 -0.002 0.000 0.206 173 Q C 1.872 177.973 176.000 0.167 0.000 0.877 173 Q CA 0.621 56.516 55.803 0.152 0.000 0.958 173 Q CB 0.165 29.046 28.738 0.237 0.000 1.075 173 Q HN 0.827 nan 8.270 nan 0.000 0.483 174 S N -0.448 115.325 115.700 0.122 0.000 2.368 174 S HA -0.103 4.365 4.470 -0.002 0.000 0.225 174 S C 1.970 176.639 174.600 0.115 0.000 1.030 174 S CA 1.223 59.500 58.200 0.129 0.000 0.999 174 S CB -0.621 62.622 63.200 0.071 0.000 0.844 174 S HN 0.413 nan 8.310 nan 0.000 0.459 175 G N 1.536 110.365 108.800 0.048 0.000 2.471 175 G HA2 -0.075 3.883 3.960 -0.002 0.000 0.219 175 G HA3 -0.075 3.883 3.960 -0.002 0.000 0.219 175 G C 1.456 176.315 174.900 -0.067 0.000 1.125 175 G CA 0.460 45.564 45.100 0.007 0.000 0.775 175 G HN 0.561 nan 8.290 nan 0.000 0.548 176 K N -0.740 119.558 120.400 -0.170 0.000 2.209 176 K HA -0.010 4.309 4.320 -0.002 0.000 0.204 176 K C 1.410 177.602 176.600 -0.680 0.000 1.048 176 K CA 0.990 56.979 56.287 -0.497 0.000 0.940 176 K CB -0.124 31.902 32.500 -0.791 0.000 0.729 176 K HN 0.514 nan 8.250 nan 0.000 0.451 177 F N -1.100 118.869 119.950 0.032 0.000 2.778 177 F HA 0.248 4.773 4.527 -0.002 0.000 0.314 177 F C 1.300 177.124 175.800 0.040 0.000 1.073 177 F CA 0.065 58.088 58.000 0.038 0.000 1.218 177 F CB 0.531 39.559 39.000 0.047 0.000 1.037 177 F HN 0.085 nan 8.300 nan 0.000 0.594 178 G N 1.160 110.075 108.800 0.192 0.000 2.553 178 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.242 178 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.242 178 G C 0.675 175.670 174.900 0.159 0.000 1.277 178 G CA 0.026 45.208 45.100 0.136 0.000 0.910 178 G HN 0.082 nan 8.290 nan 0.000 0.576 179 K N 1.093 121.569 120.400 0.127 0.000 2.353 179 K HA 0.257 4.575 4.320 -0.002 0.000 0.195 179 K C 1.008 177.680 176.600 0.120 0.000 1.031 179 K CA 1.418 57.787 56.287 0.137 0.000 1.079 179 K CB 0.305 32.876 32.500 0.118 0.000 0.857 179 K HN 1.071 nan 8.250 nan 0.000 0.535 180 T N -1.610 113.002 114.554 0.097 0.000 2.900 180 T HA 0.575 4.923 4.350 -0.002 0.000 0.303 180 T C -0.128 174.618 174.700 0.077 0.000 1.142 180 T CA -1.019 61.114 62.100 0.056 0.000 1.007 180 T CB 1.793 70.678 68.868 0.029 0.000 1.156 180 T HN 0.185 nan 8.240 nan 0.000 0.490 181 C N 0.200 119.528 119.300 0.048 0.000 3.318 181 C HA 0.902 5.361 4.460 -0.002 0.000 0.322 181 C C -1.315 173.690 174.990 0.024 0.000 1.398 181 C CA -1.073 57.988 59.018 0.072 0.000 1.339 181 C CB 1.289 29.104 27.740 0.125 0.000 1.668 181 C HN 1.151 nan 8.230 nan 0.000 0.462 182 K N 0.712 121.135 120.400 0.038 0.000 2.221 182 K HA 0.502 4.821 4.320 -0.002 0.000 0.243 182 K C 0.692 177.305 176.600 0.021 0.000 0.968 182 K CA -0.644 55.648 56.287 0.007 0.000 0.846 182 K CB 1.996 34.502 32.500 0.010 0.000 1.141 182 K HN 0.740 nan 8.250 nan 0.000 0.434 183 L N 1.207 122.415 121.223 -0.026 0.000 2.081 183 L HA -0.269 4.069 4.340 -0.002 0.000 0.212 183 L C 2.358 179.313 176.870 0.141 0.000 1.080 183 L CA 1.811 56.649 54.840 -0.002 0.000 0.754 183 L CB -0.560 41.394 42.059 -0.175 0.000 0.893 183 L HN 0.840 nan 8.230 nan 0.000 0.433 184 A N -0.433 122.439 122.820 0.088 0.000 2.024 184 A HA -0.225 4.094 4.320 -0.002 0.000 0.220 184 A C 1.821 179.472 177.584 0.112 0.000 1.164 184 A CA 1.843 53.938 52.037 0.097 0.000 0.643 184 A CB -0.475 18.557 19.000 0.054 0.000 0.806 184 A HN 0.398 nan 8.150 nan 0.000 0.451 185 D N -0.288 120.186 120.400 0.123 0.000 2.350 185 D HA -0.025 4.614 4.640 -0.002 0.000 0.216 185 D C 1.308 177.743 176.300 0.225 0.000 0.968 185 D CA 0.747 54.848 54.000 0.168 0.000 0.894 185 D CB -0.018 40.903 40.800 0.201 0.000 0.909 185 D HN 0.512 nan 8.370 nan 0.000 0.520 186 L N 0.247 121.591 121.223 0.201 0.000 2.693 186 L HA 0.206 4.545 4.340 -0.002 0.000 0.235 186 L C 2.144 179.092 176.870 0.131 0.000 1.127 186 L CA -0.134 54.823 54.840 0.195 0.000 0.914 186 L CB 0.149 42.350 42.059 0.237 0.000 1.193 186 L HN -0.073 nan 8.230 nan 0.000 0.502 187 R N 1.113 121.679 120.500 0.111 0.000 2.189 187 R HA 0.008 4.346 4.340 -0.002 0.000 0.223 187 R C 1.666 177.969 176.300 0.005 0.000 1.092 187 R CA 1.209 57.326 56.100 0.028 0.000 0.989 187 R CB -0.289 30.035 30.300 0.039 0.000 0.876 187 R HN 0.178 nan 8.270 nan 0.000 0.457 188 A N 1.129 123.977 122.820 0.046 0.000 2.308 188 A HA 0.296 4.614 4.320 -0.002 0.000 0.217 188 A C 0.263 177.879 177.584 0.054 0.000 1.216 188 A CA -0.356 51.704 52.037 0.038 0.000 0.864 188 A CB 0.586 19.613 19.000 0.044 0.000 0.902 188 A HN 0.087 nan 8.150 nan 0.000 0.499 189 V N 1.555 121.510 119.914 0.069 0.000 2.439 189 V HA 0.146 4.264 4.120 -0.002 0.000 0.282 189 V C -0.045 176.061 176.094 0.019 0.000 1.039 189 V CA -0.685 61.666 62.300 0.084 0.000 0.913 189 V CB 1.297 33.187 31.823 0.112 0.000 0.983 189 V HN 0.438 nan 8.190 nan 0.000 0.460 190 E N 5.126 125.340 120.200 0.024 0.000 2.104 190 E HA 0.309 4.658 4.350 -0.002 0.000 0.278 190 E C -0.869 175.735 176.600 0.006 0.000 1.127 190 E CA -0.126 56.275 56.400 0.002 0.000 0.897 190 E CB 0.856 30.562 29.700 0.010 0.000 1.043 190 E HN 0.487 nan 8.360 nan 0.000 0.410 191 L N 2.534 123.751 121.223 -0.010 0.000 2.325 191 L HA 0.308 4.647 4.340 -0.002 0.000 0.279 191 L C 0.346 177.235 176.870 0.032 0.000 1.054 191 L CA -0.443 54.405 54.840 0.014 0.000 0.804 191 L CB 1.629 43.690 42.059 0.003 0.000 1.200 191 L HN 0.354 nan 8.230 nan 0.000 0.436 192 T N 4.111 118.709 114.554 0.074 0.000 2.758 192 T HA 0.558 4.907 4.350 -0.002 0.000 0.285 192 T C -0.062 174.749 174.700 0.184 0.000 0.981 192 T CA -0.391 61.775 62.100 0.110 0.000 0.965 192 T CB 0.738 69.672 68.868 0.110 0.000 0.927 192 T HN 0.260 nan 8.240 nan 0.000 0.448 193 L N 3.894 125.210 121.223 0.154 0.000 2.365 193 L HA 0.865 5.203 4.340 -0.002 0.000 0.267 193 L C -0.577 176.458 176.870 0.274 0.000 1.033 193 L CA -1.175 53.735 54.840 0.117 0.000 0.802 193 L CB 1.259 43.313 42.059 -0.009 0.000 1.267 193 L HN 0.722 nan 8.230 nan 0.000 0.457 194 F N -0.846 119.205 119.950 0.168 0.000 2.744 194 F HA 0.683 5.209 4.527 -0.002 0.000 0.311 194 F C -3.124 172.856 175.800 0.301 0.000 1.144 194 F CA -1.969 56.148 58.000 0.195 0.000 0.938 194 F CB 0.700 39.799 39.000 0.165 0.000 1.292 194 F HN 0.114 nan 8.300 nan 0.000 0.444 195 P HA 0.376 nan 4.420 nan 0.000 0.280 195 P C -1.307 176.160 177.300 0.278 0.000 1.272 195 P CA -0.611 62.712 63.100 0.372 0.000 0.819 195 P CB 1.485 33.371 31.700 0.310 0.000 1.122 196 R N -0.301 120.342 120.500 0.238 0.000 2.457 196 R HA 0.693 5.032 4.340 -0.002 0.000 0.284 196 R C 0.408 176.855 176.300 0.245 0.000 1.024 196 R CA -0.266 55.949 56.100 0.191 0.000 1.025 196 R CB 0.442 30.822 30.300 0.134 0.000 1.063 196 R HN 0.744 nan 8.270 nan 0.000 0.493 197 G N 1.086 110.007 108.800 0.202 0.000 1.781 197 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.082 197 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.082 197 G C -0.068 174.885 174.900 0.088 0.000 0.919 197 G CA -0.469 44.750 45.100 0.198 0.000 1.202 197 G HN 0.814 nan 8.290 nan 0.000 0.393 198 G N 1.859 110.660 108.800 0.001 0.000 2.924 198 G HA2 0.460 4.419 3.960 -0.002 0.000 0.273 198 G HA3 0.460 4.419 3.960 -0.002 0.000 0.273 198 G C 0.367 175.222 174.900 -0.074 0.000 0.734 198 G CA 0.113 45.046 45.100 -0.279 0.000 2.065 198 G HN 0.501 nan 8.290 nan 0.000 0.580 199 R N 1.681 122.164 120.500 -0.029 0.000 2.404 199 R HA 0.305 4.643 4.340 -0.002 0.000 0.291 199 R C -1.887 174.389 176.300 -0.040 0.000 1.025 199 R CA -1.332 54.771 56.100 0.004 0.000 0.991 199 R CB 1.101 31.407 30.300 0.010 0.000 1.053 199 R HN 0.307 nan 8.270 nan 0.000 0.479 200 P HA 0.025 nan 4.420 nan 0.000 0.268 200 P C -0.770 176.580 177.300 0.083 0.000 1.204 200 P CA -0.097 62.980 63.100 -0.037 0.000 0.768 200 P CB 1.114 32.725 31.700 -0.147 0.000 0.842 201 S N 1.300 117.093 115.700 0.155 0.000 2.811 201 S HA 0.356 4.824 4.470 -0.002 0.000 0.311 201 S C 0.763 175.630 174.600 0.445 0.000 1.152 201 S CA -0.690 57.740 58.200 0.384 0.000 0.864 201 S CB 0.545 63.956 63.200 0.352 0.000 1.226 201 S HN 0.245 nan 8.310 nan 0.000 0.541 202 F N 1.749 121.899 119.950 0.333 0.000 2.184 202 F HA -0.080 4.445 4.527 -0.003 0.000 0.301 202 F C 2.416 178.233 175.800 0.029 0.000 1.076 202 F CA 1.786 59.900 58.000 0.190 0.000 1.295 202 F CB -1.040 37.948 39.000 -0.020 0.000 1.026 202 F HN 0.759 nan 8.300 nan 0.000 0.494 203 A N 0.085 122.871 122.820 -0.056 0.000 1.883 203 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 203 A C 1.904 179.407 177.584 -0.135 0.000 1.186 203 A CA 2.127 54.070 52.037 -0.157 0.000 0.624 203 A CB -1.221 17.767 19.000 -0.019 0.000 0.822 203 A HN 0.451 nan 8.150 nan 0.000 0.444 204 D N -0.919 119.441 120.400 -0.067 0.000 2.182 204 D HA -0.116 4.522 4.640 -0.002 0.000 0.201 204 D C 1.900 178.119 176.300 -0.134 0.000 0.986 204 D CA 1.428 55.371 54.000 -0.095 0.000 0.847 204 D CB -0.111 40.621 40.800 -0.114 0.000 0.942 204 D HN 0.568 nan 8.370 nan 0.000 0.467 205 E N 0.210 120.326 120.200 -0.141 0.000 2.077 205 E HA -0.140 4.208 4.350 -0.002 0.000 0.193 205 E C 1.860 178.362 176.600 -0.163 0.000 0.989 205 E CA 0.801 57.133 56.400 -0.112 0.000 0.800 205 E CB -0.135 29.630 29.700 0.109 0.000 0.746 205 E HN 0.115 nan 8.360 nan 0.000 0.452 206 V N 0.397 120.142 119.914 -0.282 0.000 2.379 206 V HA -0.168 3.951 4.120 -0.002 0.000 0.245 206 V C 2.370 178.481 176.094 0.028 0.000 1.044 206 V CA 1.530 63.705 62.300 -0.208 0.000 1.036 206 V CB -0.395 31.247 31.823 -0.301 0.000 0.664 206 V HN 0.294 nan 8.190 nan 0.000 0.453 207 I N 0.976 121.556 120.570 0.016 0.000 2.208 207 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 207 I C 2.525 178.694 176.117 0.088 0.000 1.097 207 I CA 1.832 63.183 61.300 0.085 0.000 1.363 207 I CB -0.774 37.230 38.000 0.007 0.000 1.051 207 I HN 0.421 nan 8.210 nan 0.000 0.413 208 G N 0.464 109.269 108.800 0.008 0.000 2.408 208 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.217 208 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.217 208 G C 1.594 176.510 174.900 0.027 0.000 1.150 208 G CA 0.261 45.361 45.100 0.001 0.000 0.776 208 G HN 0.193 nan 8.290 nan 0.000 0.542 209 L N -0.340 120.864 121.223 -0.032 0.000 2.083 209 L HA 0.166 4.504 4.340 -0.002 0.000 0.209 209 L C 2.475 179.244 176.870 -0.169 0.000 1.083 209 L CA 1.338 56.112 54.840 -0.110 0.000 0.752 209 L CB -0.478 41.421 42.059 -0.266 0.000 0.899 209 L HN 0.268 nan 8.230 nan 0.000 0.433 210 F N -0.769 119.175 119.950 -0.010 0.000 2.234 210 F HA -0.108 4.418 4.527 -0.003 0.000 0.296 210 F C 2.335 178.132 175.800 -0.005 0.000 1.089 210 F CA 0.877 58.866 58.000 -0.018 0.000 1.343 210 F CB -0.261 38.722 39.000 -0.028 0.000 1.040 210 F HN -0.073 nan 8.300 nan 0.000 0.498 211 K N -0.602 119.908 120.400 0.183 0.000 2.057 211 K HA -0.251 4.068 4.320 -0.002 0.000 0.207 211 K C 1.948 178.621 176.600 0.122 0.000 1.049 211 K CA 1.737 58.096 56.287 0.120 0.000 0.931 211 K CB -0.450 32.098 32.500 0.080 0.000 0.714 211 K HN 0.263 nan 8.250 nan 0.000 0.440 212 H N 0.404 119.479 119.070 0.009 0.000 2.423 212 H HA 0.056 4.610 4.556 -0.002 0.000 0.297 212 H C 1.291 176.615 175.328 -0.005 0.000 1.075 212 H CA 1.472 57.514 56.048 -0.009 0.000 1.342 212 H CB 0.004 29.748 29.762 -0.030 0.000 1.395 212 H HN 0.155 nan 8.280 nan 0.000 0.530 213 A N -0.546 122.180 122.820 -0.156 0.000 2.251 213 A HA 0.354 4.673 4.320 -0.002 0.000 0.209 213 A C 1.796 179.351 177.584 -0.049 0.000 1.187 213 A CA 0.586 52.506 52.037 -0.196 0.000 0.823 213 A CB -0.856 18.042 19.000 -0.170 0.000 0.846 213 A HN 0.739 nan 8.150 nan 0.000 0.486 214 G N -0.557 108.250 108.800 0.011 0.000 2.221 214 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.265 214 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.265 214 G C -0.077 174.854 174.900 0.051 0.000 1.041 214 G CA 0.667 45.785 45.100 0.031 0.000 0.807 214 G HN 0.505 nan 8.290 nan 0.000 0.502 215 I N -0.279 120.354 120.570 0.105 0.000 2.433 215 I HA 0.403 4.572 4.170 -0.002 0.000 0.292 215 I C 0.251 176.420 176.117 0.085 0.000 1.001 215 I CA -0.900 60.475 61.300 0.125 0.000 1.119 215 I CB 1.993 40.137 38.000 0.239 0.000 1.289 215 I HN 0.219 nan 8.210 nan 0.000 0.438 216 E N 8.129 128.320 120.200 -0.014 0.000 2.130 216 E HA 0.350 4.699 4.350 -0.002 0.000 0.284 216 E C -2.358 174.094 176.600 -0.246 0.000 1.018 216 E CA -1.723 54.620 56.400 -0.095 0.000 0.817 216 E CB 0.913 30.574 29.700 -0.064 0.000 1.078 216 E HN 0.241 nan 8.360 nan 0.000 0.396 217 P HA 0.200 nan 4.420 nan 0.000 0.284 217 P C -1.075 176.022 177.300 -0.339 0.000 1.253 217 P CA -0.481 62.207 63.100 -0.686 0.000 0.800 217 P CB 0.869 31.885 31.700 -1.140 0.000 0.961 218 R N 2.709 123.057 120.500 -0.253 0.000 2.272 218 R HA 0.266 4.604 4.340 -0.002 0.000 0.334 218 R C -0.052 176.174 176.300 -0.124 0.000 1.117 218 R CA -0.507 55.509 56.100 -0.141 0.000 0.966 218 R CB -0.055 30.194 30.300 -0.085 0.000 1.049 218 R HN 0.398 nan 8.270 nan 0.000 0.477 219 I N 3.602 124.110 120.570 -0.103 0.000 2.269 219 I HA 0.071 4.240 4.170 -0.002 0.000 0.293 219 I C 1.412 177.510 176.117 -0.032 0.000 1.106 219 I CA -0.040 61.222 61.300 -0.064 0.000 1.248 219 I CB 0.096 38.062 38.000 -0.056 0.000 1.444 219 I HN 0.672 nan 8.210 nan 0.000 0.497 220 A N 8.204 131.014 122.820 -0.018 0.000 1.929 220 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 220 A C 1.039 178.629 177.584 0.010 0.000 1.176 220 A CA 1.000 53.036 52.037 -0.003 0.000 0.628 220 A CB 0.200 19.203 19.000 0.004 0.000 0.816 220 A HN 0.732 nan 8.150 nan 0.000 0.444 221 R N -2.901 117.612 120.500 0.022 0.000 2.716 221 R HA 0.630 4.968 4.340 -0.002 0.000 0.271 221 R C -2.047 174.287 176.300 0.058 0.000 1.028 221 R CA -0.845 55.277 56.100 0.037 0.000 0.883 221 R CB 1.491 31.817 30.300 0.042 0.000 1.250 221 R HN -0.081 nan 8.270 nan 0.000 0.465 222 V N 1.594 121.548 119.914 0.066 0.000 2.443 222 V HA 0.490 4.608 4.120 -0.002 0.000 0.293 222 V C 0.102 176.263 176.094 0.111 0.000 1.021 222 V CA -0.705 61.652 62.300 0.095 0.000 0.848 222 V CB 1.338 33.205 31.823 0.074 0.000 0.998 222 V HN 0.672 nan 8.190 nan 0.000 0.424 223 V N 1.492 121.501 119.914 0.157 0.000 3.166 223 V HA 0.600 4.719 4.120 -0.002 0.000 0.317 223 V C 1.106 177.295 176.094 0.159 0.000 1.136 223 V CA -0.292 62.086 62.300 0.130 0.000 1.035 223 V CB 2.038 33.919 31.823 0.097 0.000 1.110 223 V HN 0.776 nan 8.190 nan 0.000 0.450 224 E N 0.932 121.195 120.200 0.105 0.000 2.051 224 E HA -0.103 4.245 4.350 -0.002 0.000 0.192 224 E C 0.255 176.934 176.600 0.133 0.000 0.991 224 E CA 1.956 58.420 56.400 0.107 0.000 0.799 224 E CB 0.170 29.904 29.700 0.057 0.000 0.748 224 E HN 1.034 nan 8.360 nan 0.000 0.449 225 D N -2.924 117.528 120.400 0.087 0.000 2.825 225 D HA 0.319 4.958 4.640 -0.002 0.000 0.327 225 D C 0.316 176.503 176.300 -0.188 0.000 1.277 225 D CA -0.044 53.996 54.000 0.067 0.000 0.950 225 D CB 0.207 41.006 40.800 -0.001 0.000 1.438 225 D HN -0.022 nan 8.370 nan 0.000 0.526 226 A N -0.437 122.149 122.820 -0.390 0.000 1.933 226 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 226 A C 1.957 179.266 177.584 -0.458 0.000 1.175 226 A CA 2.393 53.883 52.037 -0.912 0.000 0.628 226 A CB -1.427 17.289 19.000 -0.473 0.000 0.814 226 A HN 0.595 nan 8.150 nan 0.000 0.444 227 T N 0.258 114.718 114.554 -0.157 0.000 2.665 227 T HA -0.136 4.212 4.350 -0.002 0.000 0.268 227 T C 2.201 176.822 174.700 -0.132 0.000 1.035 227 T CA 1.918 63.970 62.100 -0.080 0.000 1.151 227 T CB -0.468 68.409 68.868 0.014 0.000 0.862 227 T HN 0.635 nan 8.240 nan 0.000 0.438 228 A N 1.243 123.990 122.820 -0.121 0.000 1.902 228 A HA 0.171 4.490 4.320 -0.002 0.000 0.217 228 A C 2.653 180.162 177.584 -0.124 0.000 1.181 228 A CA 1.879 53.864 52.037 -0.087 0.000 0.623 228 A CB -1.134 17.842 19.000 -0.040 0.000 0.818 228 A HN 0.516 nan 8.150 nan 0.000 0.443 229 A N -0.217 122.475 122.820 -0.212 0.000 1.908 229 A HA -0.069 4.249 4.320 -0.002 0.000 0.218 229 A C 2.158 179.607 177.584 -0.225 0.000 1.181 229 A CA 1.597 53.515 52.037 -0.199 0.000 0.627 229 A CB -0.607 18.189 19.000 -0.339 0.000 0.818 229 A HN 0.484 nan 8.150 nan 0.000 0.445 230 L N -1.066 119.947 121.223 -0.349 0.000 2.156 230 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 230 L C 3.043 179.753 176.870 -0.267 0.000 1.095 230 L CA 0.817 55.403 54.840 -0.423 0.000 0.770 230 L CB -0.541 41.054 42.059 -0.774 0.000 0.914 230 L HN 0.422 nan 8.230 nan 0.000 0.439 231 A N 0.374 123.091 122.820 -0.172 0.000 1.902 231 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 231 A C 2.246 179.802 177.584 -0.047 0.000 1.181 231 A CA 1.371 53.363 52.037 -0.075 0.000 0.623 231 A CB -0.624 18.353 19.000 -0.039 0.000 0.818 231 A HN 0.344 nan 8.150 nan 0.000 0.443 232 L N -0.793 120.398 121.223 -0.053 0.000 2.093 232 L HA -0.125 4.213 4.340 -0.002 0.000 0.208 232 L C 2.728 179.587 176.870 -0.017 0.000 1.085 232 L CA 1.603 56.429 54.840 -0.024 0.000 0.755 232 L CB -0.688 41.361 42.059 -0.016 0.000 0.904 232 L HN 0.330 nan 8.230 nan 0.000 0.435 233 T N -0.538 113.984 114.554 -0.053 0.000 2.777 233 T HA -0.234 4.115 4.350 -0.002 0.000 0.266 233 T C 1.851 176.560 174.700 0.014 0.000 1.040 233 T CA 1.366 63.439 62.100 -0.045 0.000 1.141 233 T CB -0.152 68.637 68.868 -0.132 0.000 0.868 233 T HN 0.256 nan 8.240 nan 0.000 0.444 234 M N 1.001 120.588 119.600 -0.020 0.000 2.213 234 M HA 0.012 4.491 4.480 -0.002 0.000 0.263 234 M C 2.057 178.461 176.300 0.173 0.000 1.062 234 M CA 1.202 56.528 55.300 0.043 0.000 1.105 234 M CB -0.178 32.431 32.600 0.015 0.000 1.385 234 M HN 0.262 nan 8.290 nan 0.000 0.417 235 A N -0.405 122.474 122.820 0.098 0.000 2.259 235 A HA 0.310 4.628 4.320 -0.002 0.000 0.208 235 A C 1.510 179.104 177.584 0.017 0.000 1.201 235 A CA 0.735 52.812 52.037 0.067 0.000 0.824 235 A CB -1.054 17.961 19.000 0.024 0.000 0.838 235 A HN 0.766 nan 8.150 nan 0.000 0.485 236 G N -2.139 106.696 108.800 0.059 0.000 2.168 236 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.263 236 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.263 236 G C 0.836 175.704 174.900 -0.052 0.000 0.977 236 G CA 0.538 45.559 45.100 -0.133 0.000 0.659 236 G HN 1.563 nan 8.290 nan 0.000 0.533 237 A N -0.987 121.827 122.820 -0.010 0.000 2.423 237 A HA 0.895 5.214 4.320 -0.002 0.000 0.246 237 A C 0.999 178.586 177.584 0.006 0.000 1.278 237 A CA 1.308 53.340 52.037 -0.007 0.000 0.903 237 A CB -0.012 18.984 19.000 -0.006 0.000 0.997 237 A HN 2.279 nan 8.150 nan 0.000 0.510 238 A N -1.500 121.329 122.820 0.015 0.000 2.586 238 A HA 0.700 5.018 4.320 -0.002 0.000 0.291 238 A C -0.646 176.950 177.584 0.020 0.000 1.062 238 A CA -0.268 51.779 52.037 0.018 0.000 0.666 238 A CB 0.349 19.357 19.000 0.012 0.000 1.281 238 A HN 0.358 nan 8.150 nan 0.000 0.421 239 S N -0.335 115.377 115.700 0.020 0.000 2.568 239 S HA 0.924 5.392 4.470 -0.002 0.000 0.293 239 S C -0.345 174.273 174.600 0.030 0.000 1.089 239 S CA -0.491 57.709 58.200 0.001 0.000 0.945 239 S CB 1.812 65.002 63.200 -0.016 0.000 1.077 239 S HN 1.169 nan 8.310 nan 0.000 0.485 240 S N 0.464 116.189 115.700 0.042 0.000 2.607 240 S HA 0.697 5.166 4.470 -0.002 0.000 0.273 240 S C -1.566 173.139 174.600 0.174 0.000 1.148 240 S CA -0.663 57.623 58.200 0.144 0.000 0.833 240 S CB 0.689 64.017 63.200 0.214 0.000 1.130 240 S HN 0.589 nan 8.310 nan 0.000 0.470 241 I N 2.709 123.427 120.570 0.246 0.000 2.412 241 I HA 0.596 4.765 4.170 -0.002 0.000 0.296 241 I C -0.506 175.908 176.117 0.495 0.000 0.987 241 I CA -0.792 60.673 61.300 0.276 0.000 1.180 241 I CB 1.721 39.815 38.000 0.157 0.000 1.340 241 I HN 0.458 nan 8.210 nan 0.000 0.455 242 V N 3.912 124.116 119.914 0.483 0.000 3.007 242 V HA 0.690 4.809 4.120 -0.002 0.000 0.311 242 V C -2.782 173.481 176.094 0.282 0.000 1.120 242 V CA -2.313 60.256 62.300 0.449 0.000 0.980 242 V CB 1.694 33.699 31.823 0.303 0.000 1.033 242 V HN 0.446 nan 8.190 nan 0.000 0.429 243 P HA 0.279 nan 4.420 nan 0.000 0.272 243 P C 0.791 178.093 177.300 0.002 0.000 1.240 243 P CA 0.448 63.553 63.100 0.008 0.000 0.791 243 P CB 1.109 32.711 31.700 -0.163 0.000 0.978 244 A N 1.969 124.828 122.820 0.066 0.000 1.873 244 A HA -0.236 4.082 4.320 -0.002 0.000 0.218 244 A C 2.328 179.786 177.584 -0.209 0.000 1.193 244 A CA 2.984 54.987 52.037 -0.057 0.000 0.629 244 A CB -2.073 16.991 19.000 0.107 0.000 0.826 244 A HN 0.688 nan 8.150 nan 0.000 0.447 245 S N -0.328 115.309 115.700 -0.105 0.000 2.399 245 S HA -0.237 4.231 4.470 -0.002 0.000 0.235 245 S C 1.718 176.213 174.600 -0.176 0.000 1.063 245 S CA 1.985 60.132 58.200 -0.089 0.000 1.070 245 S CB -1.226 61.977 63.200 0.006 0.000 0.904 245 S HN 0.349 nan 8.310 nan 0.000 0.456 246 V N 2.357 122.109 119.914 -0.270 0.000 2.407 246 V HA 0.038 4.157 4.120 -0.002 0.000 0.245 246 V C 3.085 178.889 176.094 -0.484 0.000 1.041 246 V CA 1.418 63.513 62.300 -0.341 0.000 1.040 246 V CB -1.401 30.197 31.823 -0.375 0.000 0.671 246 V HN 0.683 nan 8.190 nan 0.000 0.455 247 A N 0.049 122.325 122.820 -0.906 0.000 2.070 247 A HA -0.029 4.290 4.320 -0.002 0.000 0.220 247 A C 2.322 179.332 177.584 -0.957 0.000 1.159 247 A CA 1.681 52.703 52.037 -1.692 0.000 0.656 247 A CB -0.551 17.371 19.000 -1.796 0.000 0.800 247 A HN 0.553 nan 8.150 nan 0.000 0.453 248 A N -0.545 121.941 122.820 -0.557 0.000 2.067 248 A HA 0.200 4.519 4.320 -0.002 0.000 0.219 248 A C 0.987 178.441 177.584 -0.217 0.000 1.158 248 A CA 0.451 52.300 52.037 -0.313 0.000 0.661 248 A CB -0.332 18.543 19.000 -0.208 0.000 0.801 248 A HN 0.468 nan 8.150 nan 0.000 0.452 249 I N -0.070 120.368 120.570 -0.220 0.000 2.396 249 I HA 0.200 4.369 4.170 -0.002 0.000 0.292 249 I C 0.512 176.529 176.117 -0.168 0.000 0.999 249 I CA -0.548 60.611 61.300 -0.235 0.000 1.310 249 I CB 1.198 38.989 38.000 -0.348 0.000 1.404 249 I HN 0.115 nan 8.210 nan 0.000 0.496 250 R N 4.944 125.341 120.500 -0.171 0.000 2.296 250 R HA 0.165 4.504 4.340 -0.002 0.000 0.323 250 R C -1.619 174.598 176.300 -0.138 0.000 1.067 250 R CA -0.077 55.997 56.100 -0.043 0.000 0.946 250 R CB 0.486 30.757 30.300 -0.049 0.000 0.991 250 R HN 0.438 nan 8.270 nan 0.000 0.448 251 W N 6.122 127.474 121.300 0.088 0.000 2.361 251 W HA 0.324 4.982 4.660 -0.002 0.000 0.314 251 W C -1.897 174.613 176.519 -0.015 0.000 1.041 251 W CA -2.464 54.904 57.345 0.040 0.000 1.241 251 W CB 1.183 30.681 29.460 0.063 0.000 1.279 251 W HN 0.432 nan 8.180 nan 0.000 0.436 252 P HA -0.103 nan 4.420 nan 0.000 0.259 252 P C 0.020 177.342 177.300 0.035 0.000 1.163 252 P CA 1.156 64.303 63.100 0.078 0.000 0.760 252 P CB 0.475 32.215 31.700 0.067 0.000 0.762 253 D N 0.413 120.775 120.400 -0.062 0.000 3.076 253 D HA -0.163 4.475 4.640 -0.002 0.000 0.218 253 D C -0.070 176.017 176.300 -0.355 0.000 1.156 253 D CA 1.081 54.929 54.000 -0.253 0.000 0.921 253 D CB -1.564 39.090 40.800 -0.245 0.000 1.113 253 D HN 0.389 nan 8.370 nan 0.000 0.418 254 I N -0.065 120.379 120.570 -0.209 0.000 2.465 254 I HA 0.635 4.804 4.170 -0.002 0.000 0.291 254 I C 0.265 176.138 176.117 -0.406 0.000 1.014 254 I CA -0.991 60.096 61.300 -0.355 0.000 1.093 254 I CB 2.025 39.785 38.000 -0.401 0.000 1.267 254 I HN -0.015 nan 8.210 nan 0.000 0.431 255 A N 6.007 128.545 122.820 -0.471 0.000 2.337 255 A HA 0.897 5.215 4.320 -0.002 0.000 0.331 255 A C -1.319 175.947 177.584 -0.530 0.000 1.137 255 A CA -0.347 51.498 52.037 -0.320 0.000 0.807 255 A CB 0.939 19.879 19.000 -0.101 0.000 1.250 255 A HN 0.563 nan 8.150 nan 0.000 0.468 256 F N 0.509 120.504 119.950 0.076 0.000 2.529 256 F HA 0.620 5.146 4.527 -0.002 0.000 0.320 256 F C 0.476 176.398 175.800 0.204 0.000 1.118 256 F CA -0.353 57.720 58.000 0.122 0.000 0.915 256 F CB 2.492 41.533 39.000 0.069 0.000 1.161 256 F HN 0.675 nan 8.300 nan 0.000 0.445 257 A N 3.812 126.854 122.820 0.370 0.000 2.285 257 A HA 0.587 4.905 4.320 -0.002 0.000 0.310 257 A C -0.252 177.430 177.584 0.164 0.000 1.266 257 A CA -0.823 51.363 52.037 0.247 0.000 0.832 257 A CB 0.697 19.781 19.000 0.139 0.000 1.163 257 A HN 0.867 nan 8.150 nan 0.000 0.499 258 R N 2.526 123.023 120.500 -0.006 0.000 2.502 258 R HA 0.157 4.495 4.340 -0.002 0.000 0.292 258 R C -0.710 175.425 176.300 -0.274 0.000 0.998 258 R CA 0.234 55.993 56.100 -0.569 0.000 1.056 258 R CB -0.036 29.922 30.300 -0.569 0.000 0.939 258 R HN 0.658 nan 8.270 nan 0.000 0.411 259 I N 6.840 127.240 120.570 -0.282 0.000 2.363 259 I HA 0.041 4.209 4.170 -0.002 0.000 0.292 259 I C 0.713 176.743 176.117 -0.146 0.000 1.075 259 I CA -0.254 60.956 61.300 -0.150 0.000 1.333 259 I CB 0.717 38.650 38.000 -0.113 0.000 1.415 259 I HN 0.443 nan 8.210 nan 0.000 0.502 260 V N 3.085 122.941 119.914 -0.096 0.000 3.438 260 V HA 0.877 4.996 4.120 -0.002 0.000 0.298 260 V C 1.022 177.084 176.094 -0.054 0.000 1.148 260 V CA -0.010 62.248 62.300 -0.069 0.000 0.994 260 V CB 0.958 32.753 31.823 -0.048 0.000 1.236 260 V HN 0.954 nan 8.190 nan 0.000 0.455 261 G N 0.108 108.885 108.800 -0.038 0.000 2.147 261 G HA2 -0.057 3.901 3.960 -0.002 0.000 0.244 261 G HA3 -0.057 3.901 3.960 -0.002 0.000 0.244 261 G C 0.588 175.467 174.900 -0.036 0.000 1.005 261 G CA 0.491 45.569 45.100 -0.037 0.000 0.713 261 G HN 2.731 nan 8.290 nan 0.000 0.515 262 T N -2.331 112.206 114.554 -0.028 0.000 0.541 262 T HA -0.175 4.174 4.350 -0.002 0.000 0.774 262 T C 0.974 175.679 174.700 0.008 0.000 0.992 262 T CA 1.942 64.036 62.100 -0.009 0.000 4.077 262 T CB -0.798 68.070 68.868 -0.001 0.000 2.303 262 T HN 2.554 nan 8.240 nan 0.000 0.398 263 R N -2.580 117.933 120.500 0.021 0.000 3.610 263 R HA -0.100 4.238 4.340 -0.002 0.000 0.274 263 R C -0.858 175.467 176.300 0.042 0.000 1.123 263 R CA 1.032 57.154 56.100 0.037 0.000 0.747 263 R CB -2.815 27.519 30.300 0.057 0.000 1.149 263 R HN 1.048 nan 8.270 nan 0.000 0.471 264 V N 1.552 121.485 119.914 0.032 0.000 2.443 264 V HA 0.379 4.498 4.120 -0.002 0.000 0.272 264 V C -0.238 175.886 176.094 0.050 0.000 1.002 264 V CA -0.571 61.751 62.300 0.037 0.000 0.840 264 V CB 1.652 33.479 31.823 0.007 0.000 1.042 264 V HN 0.196 nan 8.190 nan 0.000 0.446 265 K N 3.424 123.867 120.400 0.071 0.000 2.507 265 K HA 0.576 4.895 4.320 -0.002 0.000 0.252 265 K C -0.951 175.720 176.600 0.119 0.000 0.943 265 K CA -0.596 55.740 56.287 0.083 0.000 0.808 265 K CB 2.829 35.367 32.500 0.064 0.000 1.142 265 K HN 0.316 nan 8.250 nan 0.000 0.426 266 V N 4.425 124.421 119.914 0.136 0.000 2.432 266 V HA 0.260 4.379 4.120 -0.002 0.000 0.275 266 V C -2.087 174.041 176.094 0.056 0.000 1.043 266 V CA -1.916 60.481 62.300 0.162 0.000 0.925 266 V CB 0.970 32.928 31.823 0.224 0.000 0.985 266 V HN 0.534 nan 8.190 nan 0.000 0.466 267 P HA 0.465 nan 4.420 nan 0.000 0.276 267 P C -0.713 176.512 177.300 -0.125 0.000 1.244 267 P CA -0.314 62.761 63.100 -0.042 0.000 0.801 267 P CB 0.881 32.578 31.700 -0.004 0.000 1.006 268 I N 0.675 121.218 120.570 -0.044 0.000 2.466 268 I HA 0.257 4.426 4.170 -0.002 0.000 0.289 268 I C -0.327 175.789 176.117 -0.001 0.000 1.026 268 I CA -0.224 61.069 61.300 -0.011 0.000 1.078 268 I CB 1.779 39.817 38.000 0.063 0.000 1.249 268 I HN 0.161 nan 8.210 nan 0.000 0.429 269 S N 4.500 120.192 115.700 -0.012 0.000 2.482 269 S HA 0.413 4.882 4.470 -0.002 0.000 0.303 269 S C -0.864 173.616 174.600 -0.200 0.000 1.091 269 S CA -0.541 57.617 58.200 -0.070 0.000 1.057 269 S CB 1.753 64.936 63.200 -0.028 0.000 1.031 269 S HN 0.686 nan 8.310 nan 0.000 0.485 270 C N 4.803 123.920 119.300 -0.305 0.000 2.358 270 C HA 0.878 5.336 4.460 -0.002 0.000 0.342 270 C C -0.267 174.496 174.990 -0.378 0.000 1.234 270 C CA -0.744 57.952 59.018 -0.537 0.000 1.969 270 C CB -1.125 26.337 27.740 -0.463 0.000 2.346 270 C HN 0.904 nan 8.230 nan 0.000 0.525 271 I N 4.099 124.437 120.570 -0.387 0.000 2.865 271 I HA 1.002 5.170 4.170 -0.002 0.000 0.302 271 I C -1.222 174.834 176.117 -0.102 0.000 1.140 271 I CA -0.721 60.313 61.300 -0.443 0.000 1.021 271 I CB 2.132 39.632 38.000 -0.834 0.000 1.233 271 I HN 0.752 nan 8.210 nan 0.000 0.427 272 F N 1.527 121.362 119.950 -0.191 0.000 2.744 272 F HA 0.523 5.049 4.527 -0.002 0.000 0.311 272 F C -0.985 174.776 175.800 -0.064 0.000 1.144 272 F CA -1.274 56.668 58.000 -0.097 0.000 0.938 272 F CB 0.756 39.729 39.000 -0.045 0.000 1.292 272 F HN 0.819 nan 8.300 nan 0.000 0.444 273 R N 1.744 122.341 120.500 0.163 0.000 2.570 273 R HA 0.302 4.640 4.340 -0.002 0.000 0.277 273 R C -0.187 176.214 176.300 0.168 0.000 1.039 273 R CA -0.297 55.859 56.100 0.093 0.000 1.065 273 R CB 1.008 31.361 30.300 0.089 0.000 0.964 273 R HN 0.962 nan 8.270 nan 0.000 0.428 274 K N 1.928 122.370 120.400 0.070 0.000 2.062 274 K HA -0.112 4.206 4.320 -0.002 0.000 0.205 274 K C -0.030 176.629 176.600 0.099 0.000 1.051 274 K CA 1.434 57.778 56.287 0.095 0.000 0.941 274 K CB -0.073 32.444 32.500 0.027 0.000 0.719 274 K HN 0.755 nan 8.250 nan 0.000 0.440 275 E N 1.621 121.864 120.200 0.071 0.000 2.266 275 E HA 0.210 4.558 4.350 -0.002 0.000 0.277 275 E C -0.859 175.778 176.600 0.060 0.000 1.018 275 E CA -0.831 55.603 56.400 0.056 0.000 0.840 275 E CB 0.901 30.625 29.700 0.041 0.000 1.082 275 E HN -0.047 nan 8.360 nan 0.000 0.395 276 K N 1.311 121.741 120.400 0.050 0.000 3.096 276 K HA -0.263 4.056 4.320 -0.002 0.000 0.266 276 K C -0.796 175.838 176.600 0.056 0.000 1.043 276 K CA 0.450 56.765 56.287 0.047 0.000 0.758 276 K CB -1.538 30.988 32.500 0.042 0.000 1.260 276 K HN 0.648 nan 8.250 nan 0.000 0.481 277 Q N 0.675 120.509 119.800 0.056 0.000 2.289 277 Q HA 0.103 4.442 4.340 -0.002 0.000 0.273 277 Q C -2.100 173.916 176.000 0.026 0.000 1.029 277 Q CA -1.500 54.333 55.803 0.050 0.000 0.896 277 Q CB 0.275 29.029 28.738 0.027 0.000 1.182 277 Q HN 0.064 nan 8.270 nan 0.000 0.385 278 P HA -0.016 nan 4.420 nan 0.000 0.269 278 P C -2.059 175.217 177.300 -0.040 0.000 1.215 278 P CA -1.062 62.038 63.100 -0.001 0.000 0.780 278 P CB 0.160 31.862 31.700 0.003 0.000 0.898 279 P HA -0.198 nan 4.420 nan 0.000 0.217 279 P C 1.416 178.704 177.300 -0.019 0.000 1.151 279 P CA 1.011 64.102 63.100 -0.014 0.000 0.849 279 P CB -0.175 31.526 31.700 0.001 0.000 0.787 280 I N -1.535 119.000 120.570 -0.059 0.000 2.394 280 I HA -0.164 4.005 4.170 -0.002 0.000 0.251 280 I C 1.944 177.985 176.117 -0.128 0.000 1.136 280 I CA 1.124 62.398 61.300 -0.042 0.000 1.425 280 I CB -0.683 37.259 38.000 -0.097 0.000 1.079 280 I HN -0.175 nan 8.210 nan 0.000 0.425 281 L N 0.516 121.586 121.223 -0.254 0.000 2.068 281 L HA 0.074 4.413 4.340 -0.002 0.000 0.204 281 L C 2.502 179.287 176.870 -0.142 0.000 1.076 281 L CA 1.980 56.684 54.840 -0.227 0.000 0.753 281 L CB -1.052 40.885 42.059 -0.204 0.000 0.910 281 L HN 0.191 nan 8.230 nan 0.000 0.439 282 A N -0.152 122.608 122.820 -0.100 0.000 1.948 282 A HA -0.310 4.008 4.320 -0.002 0.000 0.220 282 A C 2.531 180.082 177.584 -0.055 0.000 1.177 282 A CA 2.163 54.152 52.037 -0.081 0.000 0.636 282 A CB -0.716 18.261 19.000 -0.039 0.000 0.815 282 A HN 0.534 nan 8.150 nan 0.000 0.449 283 R N -2.027 118.484 120.500 0.019 0.000 2.075 283 R HA -0.106 4.233 4.340 -0.002 0.000 0.232 283 R C 1.934 178.339 176.300 0.175 0.000 1.126 283 R CA 1.659 57.832 56.100 0.121 0.000 0.963 283 R CB -0.427 30.034 30.300 0.267 0.000 0.858 283 R HN 0.495 nan 8.270 nan 0.000 0.435 284 F N 0.489 120.363 119.950 -0.127 0.000 2.216 284 F HA -0.134 4.392 4.527 -0.003 0.000 0.300 284 F C 1.766 177.477 175.800 -0.148 0.000 1.085 284 F CA 1.072 58.904 58.000 -0.281 0.000 1.326 284 F CB -0.162 38.426 39.000 -0.685 0.000 1.027 284 F HN -0.188 nan 8.300 nan 0.000 0.497 285 V N 0.263 120.016 119.914 -0.268 0.000 2.490 285 V HA -0.290 3.829 4.120 -0.002 0.000 0.250 285 V C 2.183 178.103 176.094 -0.289 0.000 1.061 285 V CA 2.094 64.144 62.300 -0.416 0.000 1.064 285 V CB -0.661 30.872 31.823 -0.484 0.000 0.670 285 V HN 0.330 nan 8.190 nan 0.000 0.461 286 E N -0.352 119.710 120.200 -0.230 0.000 2.070 286 E HA -0.271 4.078 4.350 -0.002 0.000 0.197 286 E C 2.107 178.510 176.600 -0.328 0.000 1.004 286 E CA 2.051 58.291 56.400 -0.266 0.000 0.805 286 E CB -0.230 29.285 29.700 -0.309 0.000 0.744 286 E HN 0.774 nan 8.360 nan 0.000 0.451 287 H N -0.793 118.132 119.070 -0.242 0.000 2.423 287 H HA -0.044 4.510 4.556 -0.002 0.000 0.297 287 H C 2.062 177.215 175.328 -0.290 0.000 1.075 287 H CA 0.981 56.880 56.048 -0.249 0.000 1.342 287 H CB -0.029 29.562 29.762 -0.285 0.000 1.395 287 H HN -0.027 nan 8.280 nan 0.000 0.530 288 V N 0.554 120.282 119.914 -0.309 0.000 2.343 288 V HA -0.248 3.870 4.120 -0.002 0.000 0.247 288 V C 2.366 178.403 176.094 -0.095 0.000 1.051 288 V CA 1.849 64.009 62.300 -0.233 0.000 1.036 288 V CB -0.304 31.358 31.823 -0.267 0.000 0.654 288 V HN 0.245 nan 8.190 nan 0.000 0.451 289 R N -0.342 120.101 120.500 -0.095 0.000 2.073 289 R HA -0.002 4.336 4.340 -0.002 0.000 0.229 289 R C 2.471 178.745 176.300 -0.043 0.000 1.120 289 R CA 1.139 57.213 56.100 -0.044 0.000 0.967 289 R CB -0.283 29.989 30.300 -0.047 0.000 0.862 289 R HN 0.375 nan 8.270 nan 0.000 0.436 290 R N -0.893 119.569 120.500 -0.063 0.000 2.193 290 R HA -0.019 4.320 4.340 -0.002 0.000 0.229 290 R C 1.976 178.265 176.300 -0.018 0.000 1.110 290 R CA 1.215 57.289 56.100 -0.044 0.000 0.988 290 R CB -0.067 30.199 30.300 -0.056 0.000 0.871 290 R HN 0.097 nan 8.270 nan 0.000 0.458 291 S N 0.057 115.747 115.700 -0.016 0.000 2.458 291 S HA 0.165 4.634 4.470 -0.002 0.000 0.223 291 S C 0.822 175.426 174.600 0.008 0.000 1.019 291 S CA 0.220 58.422 58.200 0.004 0.000 0.937 291 S CB 0.171 63.379 63.200 0.014 0.000 0.788 291 S HN 0.400 nan 8.310 nan 0.000 0.511 292 A N 0.000 122.820 122.820 0.000 0.000 2.254 292 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 292 A CA 0.000 52.040 52.037 0.005 0.000 0.836 292 A CB 0.000 19.002 19.000 0.003 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486