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 2vd7_1_A DATA FIRST_RESID 6 DATA SEQUENCE ETLNPSARIM TFYPTMEEFR NFSRYIAYIE SQGAHRAGLA KVVPPKEWKP DATA SEQUENCE RASYDDIDDL VIPAPIQQLV TGQSGLFTQY NIQKKAMTVR EFRKIANSDK DATA SEQUENCE YCTPRYSEFE ELERKYWKNL TFNPPIYGAD VNGTLYEKHV DEWNIGRLRT DATA SEQUENCE ILDLVEKESG ITIEGVNTPY LYFGMWKTSF AWHTEDMDLY SINYLHFGEP DATA SEQUENCE KSWYSVPPEH GKRLERLAKG FFPGSAQSCE AFLRHKMTLI SPLMLKKYGI DATA SEQUENCE PFDKVTQEAG EFMITFPYGY HAGFNHGFNC AESTNFATRR WIEYGKQAVL DATA SEQUENCE CSCRKDMVKI SMDVFVRKFQ PERYKLWKAG KDNTVIDHTL PTPEAAEFLK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.600 176.600 0.001 0.000 1.382 6 E CA 0.000 56.405 56.400 0.009 0.000 0.976 6 E CB 0.000 29.705 29.700 0.008 0.000 0.812 7 T N -1.431 113.124 114.554 0.002 0.000 2.990 7 T HA 0.426 4.769 4.350 -0.011 0.000 0.249 7 T C 1.005 175.700 174.700 -0.009 0.000 1.039 7 T CA 0.160 62.260 62.100 -0.001 0.000 1.036 7 T CB -0.359 68.512 68.868 0.005 0.000 0.994 7 T HN 0.341 nan 8.240 nan 0.000 0.489 8 L N 2.719 123.934 121.223 -0.013 0.000 2.367 8 L HA 0.408 4.742 4.340 -0.011 0.000 0.275 8 L C 0.503 177.336 176.870 -0.062 0.000 1.129 8 L CA -0.487 54.336 54.840 -0.028 0.000 0.839 8 L CB -0.313 41.737 42.059 -0.015 0.000 1.133 8 L HN 0.137 nan 8.230 nan 0.000 0.453 9 N N 2.480 121.146 118.700 -0.057 0.000 2.688 9 N HA -0.138 4.595 4.740 -0.011 0.000 0.258 9 N C -1.497 173.976 175.510 -0.062 0.000 1.016 9 N CA 0.387 53.396 53.050 -0.069 0.000 0.747 9 N CB -0.191 38.230 38.487 -0.109 0.000 0.895 9 N HN 0.483 nan 8.380 nan 0.000 0.543 10 P HA -0.147 nan 4.420 nan 0.000 0.219 10 P C 1.033 178.329 177.300 -0.008 0.000 1.146 10 P CA 1.617 64.706 63.100 -0.019 0.000 0.808 10 P CB -0.177 31.518 31.700 -0.009 0.000 0.779 11 S N -0.942 114.751 115.700 -0.012 0.000 2.593 11 S HA 0.347 4.810 4.470 -0.011 0.000 0.217 11 S C 1.267 175.868 174.600 0.002 0.000 0.966 11 S CA 0.332 58.531 58.200 -0.002 0.000 0.914 11 S CB -0.994 62.199 63.200 -0.010 0.000 0.776 11 S HN 0.251 nan 8.310 nan 0.000 0.523 12 A N 0.280 123.088 122.820 -0.019 0.000 2.745 12 A HA -0.215 4.098 4.320 -0.011 0.000 0.296 12 A C 0.411 177.992 177.584 -0.005 0.000 1.500 12 A CA 1.062 53.083 52.037 -0.026 0.000 0.766 12 A CB -2.179 16.831 19.000 0.017 0.000 1.030 12 A HN 0.629 nan 8.150 nan 0.000 0.489 13 R N -0.824 119.665 120.500 -0.018 0.000 2.500 13 R HA 0.697 5.030 4.340 -0.011 0.000 0.277 13 R C 0.430 176.728 176.300 -0.004 0.000 1.026 13 R CA -0.633 55.463 56.100 -0.007 0.000 1.058 13 R CB 0.428 30.716 30.300 -0.019 0.000 1.078 13 R HN 0.494 nan 8.270 nan 0.000 0.509 14 I N 4.431 125.012 120.570 0.018 0.000 2.662 14 I HA -0.008 4.155 4.170 -0.011 0.000 0.285 14 I C 0.359 176.462 176.117 -0.022 0.000 1.161 14 I CA 0.893 62.209 61.300 0.026 0.000 1.415 14 I CB 0.330 38.355 38.000 0.041 0.000 1.385 14 I HN 0.395 nan 8.210 nan 0.000 0.552 15 M N 5.307 124.889 119.600 -0.030 0.000 2.528 15 M HA 0.434 4.907 4.480 -0.011 0.000 0.318 15 M C -0.217 175.942 176.300 -0.236 0.000 1.195 15 M CA -0.346 54.846 55.300 -0.181 0.000 1.000 15 M CB 1.895 34.343 32.600 -0.253 0.000 1.615 15 M HN 0.452 nan 8.290 nan 0.000 0.469 16 T N 1.481 115.782 114.554 -0.423 0.000 2.876 16 T HA 0.718 5.061 4.350 -0.011 0.000 0.289 16 T C -1.278 173.123 174.700 -0.498 0.000 1.014 16 T CA -0.469 61.454 62.100 -0.294 0.000 0.986 16 T CB 0.939 69.749 68.868 -0.097 0.000 1.021 16 T HN 0.317 nan 8.240 nan 0.000 0.458 17 F N 1.368 121.358 119.950 0.065 0.000 2.556 17 F HA 0.490 5.011 4.527 -0.011 0.000 0.314 17 F C -0.743 175.041 175.800 -0.026 0.000 1.106 17 F CA -1.042 57.074 58.000 0.193 0.000 0.911 17 F CB 1.701 40.908 39.000 0.344 0.000 1.190 17 F HN 0.559 nan 8.300 nan 0.000 0.448 18 Y N 3.097 123.533 120.300 0.226 0.000 2.863 18 Y HA 0.337 4.880 4.550 -0.011 0.000 0.348 18 Y C -2.228 173.699 175.900 0.045 0.000 1.028 18 Y CA -2.267 55.873 58.100 0.066 0.000 1.213 18 Y CB 0.225 38.697 38.460 0.020 0.000 1.120 18 Y HN 0.287 nan 8.280 nan 0.000 0.598 19 P HA 0.114 nan 4.420 nan 0.000 0.274 19 P C 0.177 177.413 177.300 -0.106 0.000 1.231 19 P CA -0.256 62.815 63.100 -0.048 0.000 0.790 19 P CB 1.281 32.719 31.700 -0.437 0.000 0.951 20 T N -1.371 113.154 114.554 -0.048 0.000 2.754 20 T HA 0.126 4.469 4.350 -0.011 0.000 0.286 20 T C 1.279 175.938 174.700 -0.068 0.000 0.997 20 T CA -0.535 61.533 62.100 -0.053 0.000 0.982 20 T CB 0.220 69.084 68.868 -0.008 0.000 1.027 20 T HN 0.263 nan 8.240 nan 0.000 0.529 21 M N 1.283 120.858 119.600 -0.043 0.000 2.213 21 M HA 0.027 4.500 4.480 -0.011 0.000 0.263 21 M C 2.434 178.780 176.300 0.077 0.000 1.062 21 M CA 2.323 57.633 55.300 0.018 0.000 1.105 21 M CB -1.465 31.157 32.600 0.037 0.000 1.385 21 M HN 0.946 nan 8.290 nan 0.000 0.417 22 E N -0.051 120.177 120.200 0.048 0.000 2.072 22 E HA -0.196 4.147 4.350 -0.011 0.000 0.191 22 E C 1.862 178.498 176.600 0.059 0.000 0.985 22 E CA 1.737 58.169 56.400 0.053 0.000 0.801 22 E CB -1.078 28.645 29.700 0.039 0.000 0.750 22 E HN 0.813 nan 8.360 nan 0.000 0.452 23 E N -1.113 119.113 120.200 0.044 0.000 2.106 23 E HA -0.012 4.331 4.350 -0.011 0.000 0.192 23 E C 1.820 178.432 176.600 0.020 0.000 0.984 23 E CA 0.961 57.395 56.400 0.057 0.000 0.806 23 E CB -0.211 29.520 29.700 0.053 0.000 0.750 23 E HN 0.535 nan 8.360 nan 0.000 0.458 24 F N 1.754 121.554 119.950 -0.250 0.000 2.234 24 F HA -0.099 4.421 4.527 -0.011 0.000 0.299 24 F C 2.008 177.792 175.800 -0.027 0.000 1.087 24 F CA 1.214 58.990 58.000 -0.372 0.000 1.340 24 F CB 0.076 38.755 39.000 -0.534 0.000 1.031 24 F HN -0.155 nan 8.300 nan 0.000 0.500 25 R N -0.294 120.234 120.500 0.048 0.000 2.094 25 R HA -0.206 4.127 4.340 -0.011 0.000 0.239 25 R C 0.668 176.980 176.300 0.019 0.000 1.137 25 R CA 1.363 57.493 56.100 0.050 0.000 0.943 25 R CB -0.950 29.397 30.300 0.077 0.000 0.850 25 R HN 0.139 nan 8.270 nan 0.000 0.433 26 N N 0.948 119.660 118.700 0.020 0.000 2.521 26 N HA -0.045 4.688 4.740 -0.011 0.000 0.236 26 N C 0.385 175.842 175.510 -0.088 0.000 1.067 26 N CA -0.070 52.970 53.050 -0.017 0.000 0.939 26 N CB 0.421 38.913 38.487 0.008 0.000 1.201 26 N HN -0.006 nan 8.380 nan 0.000 0.511 27 F N 3.535 123.246 119.950 -0.399 0.000 2.065 27 F HA -0.239 4.280 4.527 -0.012 0.000 0.298 27 F C 2.052 177.490 175.800 -0.604 0.000 1.112 27 F CA 1.697 59.206 58.000 -0.818 0.000 1.212 27 F CB -0.296 37.983 39.000 -1.203 0.000 0.975 27 F HN 0.425 nan 8.300 nan 0.000 0.476 28 S N 0.087 115.508 115.700 -0.466 0.000 2.383 28 S HA -0.224 4.239 4.470 -0.011 0.000 0.229 28 S C 2.100 176.511 174.600 -0.315 0.000 1.030 28 S CA 1.365 59.302 58.200 -0.439 0.000 1.002 28 S CB -0.449 62.635 63.200 -0.194 0.000 0.829 28 S HN 0.412 nan 8.310 nan 0.000 0.467 29 R N -0.709 119.693 120.500 -0.163 0.000 2.115 29 R HA -0.038 4.295 4.340 -0.011 0.000 0.226 29 R C 2.060 178.361 176.300 0.001 0.000 1.100 29 R CA 0.916 57.025 56.100 0.014 0.000 0.980 29 R CB -0.255 30.108 30.300 0.105 0.000 0.875 29 R HN 0.457 nan 8.270 nan 0.000 0.445 30 Y N 0.589 120.745 120.300 -0.239 0.000 2.314 30 Y HA -0.115 4.428 4.550 -0.012 0.000 0.293 30 Y C 1.867 177.572 175.900 -0.325 0.000 1.129 30 Y CA 1.001 58.965 58.100 -0.226 0.000 1.201 30 Y CB 0.165 38.563 38.460 -0.104 0.000 0.999 30 Y HN 0.012 nan 8.280 nan 0.000 0.541 31 I N -0.036 120.246 120.570 -0.480 0.000 2.226 31 I HA -0.276 3.887 4.170 -0.011 0.000 0.245 31 I C 2.569 178.515 176.117 -0.284 0.000 1.100 31 I CA 1.509 62.537 61.300 -0.454 0.000 1.374 31 I CB -1.923 35.684 38.000 -0.655 0.000 1.057 31 I HN 0.278 nan 8.210 nan 0.000 0.413 32 A N -0.066 122.619 122.820 -0.225 0.000 1.969 32 A HA -0.261 4.052 4.320 -0.011 0.000 0.218 32 A C 2.359 179.828 177.584 -0.192 0.000 1.169 32 A CA 1.262 53.243 52.037 -0.093 0.000 0.635 32 A CB -1.013 18.029 19.000 0.070 0.000 0.810 32 A HN 0.483 nan 8.150 nan 0.000 0.445 33 Y N 1.571 121.492 120.300 -0.632 0.000 2.145 33 Y HA -0.207 4.336 4.550 -0.012 0.000 0.286 33 Y C 2.045 177.483 175.900 -0.770 0.000 1.145 33 Y CA 1.901 59.322 58.100 -1.131 0.000 1.148 33 Y CB -0.307 37.185 38.460 -1.615 0.000 0.981 33 Y HN 0.423 nan 8.280 nan 0.000 0.507 34 I N -1.700 118.275 120.570 -0.991 0.000 2.394 34 I HA -0.161 4.002 4.170 -0.011 0.000 0.251 34 I C 1.780 177.647 176.117 -0.416 0.000 1.136 34 I CA 1.747 62.462 61.300 -0.975 0.000 1.425 34 I CB -0.656 36.776 38.000 -0.948 0.000 1.079 34 I HN 0.222 nan 8.210 nan 0.000 0.425 35 E N 2.012 122.066 120.200 -0.244 0.000 2.110 35 E HA -0.180 4.163 4.350 -0.011 0.000 0.193 35 E C 2.440 178.983 176.600 -0.096 0.000 0.988 35 E CA 1.751 58.096 56.400 -0.093 0.000 0.804 35 E CB -0.152 29.405 29.700 -0.238 0.000 0.745 35 E HN 0.753 nan 8.360 nan 0.000 0.458 36 S N 0.906 116.470 115.700 -0.228 0.000 2.442 36 S HA -0.139 4.324 4.470 -0.011 0.000 0.236 36 S C 1.728 176.227 174.600 -0.168 0.000 1.007 36 S CA 0.778 58.886 58.200 -0.153 0.000 0.965 36 S CB 0.012 63.142 63.200 -0.117 0.000 0.773 36 S HN 0.113 nan 8.310 nan 0.000 0.504 37 Q N 0.566 120.195 119.800 -0.285 0.000 2.360 37 Q HA 0.292 4.625 4.340 -0.011 0.000 0.202 37 Q C 1.416 177.388 176.000 -0.047 0.000 0.915 37 Q CA 0.623 56.330 55.803 -0.161 0.000 0.943 37 Q CB -0.028 28.603 28.738 -0.178 0.000 1.064 37 Q HN 0.804 nan 8.270 nan 0.000 0.511 38 G N 0.655 109.443 108.800 -0.019 0.000 2.136 38 G HA2 -0.353 3.600 3.960 -0.011 0.000 0.242 38 G HA3 -0.353 3.600 3.960 -0.011 0.000 0.242 38 G C 1.016 175.764 174.900 -0.253 0.000 0.989 38 G CA 0.602 45.624 45.100 -0.129 0.000 0.682 38 G HN 0.476 nan 8.290 nan 0.000 0.522 39 A N 0.705 123.486 122.820 -0.064 0.000 1.940 39 A HA -0.060 4.253 4.320 -0.011 0.000 0.219 39 A C 2.051 179.331 177.584 -0.507 0.000 1.176 39 A CA 2.189 54.193 52.037 -0.055 0.000 0.631 39 A CB -0.739 18.430 19.000 0.281 0.000 0.814 39 A HN 1.254 nan 8.150 nan 0.000 0.446 40 H N -0.780 117.712 119.070 -0.963 0.000 2.518 40 H HA 0.003 4.552 4.556 -0.011 0.000 0.289 40 H C 1.799 176.736 175.328 -0.651 0.000 1.051 40 H CA 1.227 56.304 56.048 -1.618 0.000 1.280 40 H CB -0.465 28.693 29.762 -1.006 0.000 1.380 40 H HN 0.521 nan 8.280 nan 0.000 0.566 41 R N 0.628 120.651 120.500 -0.795 0.000 2.115 41 R HA 0.065 4.398 4.340 -0.011 0.000 0.230 41 R C 2.561 178.750 176.300 -0.186 0.000 1.111 41 R CA 1.029 56.868 56.100 -0.434 0.000 0.976 41 R CB -0.096 29.965 30.300 -0.399 0.000 0.870 41 R HN 0.398 nan 8.270 nan 0.000 0.445 42 A N -0.070 122.663 122.820 -0.145 0.000 2.015 42 A HA 0.046 4.359 4.320 -0.011 0.000 0.219 42 A C 1.725 179.366 177.584 0.095 0.000 1.163 42 A CA 1.427 53.469 52.037 0.007 0.000 0.646 42 A CB -0.344 18.678 19.000 0.037 0.000 0.806 42 A HN 0.488 nan 8.150 nan 0.000 0.448 43 G N -2.806 106.045 108.800 0.084 0.000 2.199 43 G HA2 -0.121 3.832 3.960 -0.011 0.000 0.254 43 G HA3 -0.121 3.832 3.960 -0.011 0.000 0.254 43 G C -0.052 175.105 174.900 0.429 0.000 0.982 43 G CA 0.516 45.768 45.100 0.254 0.000 0.632 43 G HN 1.349 nan 8.290 nan 0.000 0.529 44 L N 0.040 121.495 121.223 0.388 0.000 2.543 44 L HA 0.853 5.186 4.340 -0.011 0.000 0.265 44 L C -0.493 176.544 176.870 0.278 0.000 0.945 44 L CA -0.051 54.938 54.840 0.248 0.000 0.869 44 L CB 1.693 43.826 42.059 0.124 0.000 1.294 44 L HN 1.222 nan 8.230 nan 0.000 0.405 45 A N 4.217 127.204 122.820 0.279 0.000 2.435 45 A HA 0.770 5.083 4.320 -0.011 0.000 0.304 45 A C -1.428 176.236 177.584 0.133 0.000 1.064 45 A CA -0.734 51.481 52.037 0.297 0.000 0.727 45 A CB 1.660 21.019 19.000 0.598 0.000 1.284 45 A HN 0.646 nan 8.150 nan 0.000 0.415 46 K N 1.583 122.055 120.400 0.120 0.000 2.206 46 K HA 0.636 4.949 4.320 -0.011 0.000 0.264 46 K C -1.622 175.084 176.600 0.178 0.000 0.967 46 K CA -0.360 55.956 56.287 0.047 0.000 0.844 46 K CB 1.393 33.849 32.500 -0.074 0.000 1.099 46 K HN 0.413 nan 8.250 nan 0.000 0.441 47 V N 4.802 124.828 119.914 0.187 0.000 2.378 47 V HA 0.245 4.358 4.120 -0.011 0.000 0.288 47 V C -0.526 175.558 176.094 -0.018 0.000 1.016 47 V CA -0.995 61.398 62.300 0.154 0.000 0.840 47 V CB 1.569 33.522 31.823 0.218 0.000 0.994 47 V HN 0.545 nan 8.190 nan 0.000 0.431 48 V N 8.436 128.193 119.914 -0.263 0.000 2.364 48 V HA 0.342 4.455 4.120 -0.011 0.000 0.272 48 V C -1.831 174.046 176.094 -0.362 0.000 1.036 48 V CA -1.509 60.584 62.300 -0.345 0.000 0.880 48 V CB 1.515 32.929 31.823 -0.682 0.000 0.991 48 V HN 0.718 nan 8.190 nan 0.000 0.460 49 P HA 0.319 nan 4.420 nan 0.000 0.276 49 P C -2.673 174.299 177.300 -0.548 0.000 1.244 49 P CA -1.910 60.699 63.100 -0.818 0.000 0.801 49 P CB 0.177 31.378 31.700 -0.833 0.000 1.006 50 P HA 0.002 nan 4.420 nan 0.000 0.269 50 P C 0.975 178.207 177.300 -0.114 0.000 1.209 50 P CA -0.052 62.869 63.100 -0.298 0.000 0.776 50 P CB 0.467 31.989 31.700 -0.296 0.000 0.876 51 K N 1.245 121.622 120.400 -0.040 0.000 2.113 51 K HA -0.155 4.158 4.320 -0.011 0.000 0.208 51 K C 1.854 178.471 176.600 0.028 0.000 1.047 51 K CA 2.010 58.301 56.287 0.008 0.000 0.928 51 K CB -0.861 31.645 32.500 0.010 0.000 0.716 51 K HN 0.750 nan 8.250 nan 0.000 0.446 52 E N -1.223 118.992 120.200 0.025 0.000 2.482 52 E HA -0.124 4.219 4.350 -0.011 0.000 0.196 52 E C 0.485 177.124 176.600 0.065 0.000 1.047 52 E CA 0.085 56.504 56.400 0.031 0.000 0.869 52 E CB -0.315 29.399 29.700 0.024 0.000 0.836 52 E HN 0.600 nan 8.360 nan 0.000 0.520 53 W N 3.135 124.368 121.300 -0.112 0.000 2.311 53 W HA 0.235 4.888 4.660 -0.012 0.000 0.310 53 W C -0.328 176.164 176.519 -0.046 0.000 1.274 53 W CA -0.162 57.128 57.345 -0.092 0.000 1.215 53 W CB 0.791 30.122 29.460 -0.215 0.000 1.227 53 W HN -0.186 nan 8.180 nan 0.000 0.523 54 K N 5.720 125.683 120.400 -0.728 0.000 2.464 54 K HA 0.506 4.819 4.320 -0.011 0.000 0.253 54 K C -2.727 173.195 176.600 -1.130 0.000 0.933 54 K CA -1.240 54.588 56.287 -0.766 0.000 0.801 54 K CB 1.170 33.480 32.500 -0.316 0.000 1.271 54 K HN 0.452 nan 8.250 nan 0.000 0.430 55 P HA 0.194 nan 4.420 nan 0.000 0.245 55 P C -0.312 176.736 177.300 -0.420 0.000 1.203 55 P CA 0.274 62.868 63.100 -0.844 0.000 0.792 55 P CB 0.421 31.435 31.700 -1.143 0.000 0.997 56 R N -1.042 119.238 120.500 -0.367 0.000 2.566 56 R HA 0.568 4.901 4.340 -0.011 0.000 0.271 56 R C 0.798 176.898 176.300 -0.334 0.000 1.071 56 R CA -0.235 55.655 56.100 -0.349 0.000 0.915 56 R CB 1.403 31.367 30.300 -0.561 0.000 1.228 56 R HN -0.207 nan 8.270 nan 0.000 0.449 57 A N 2.126 124.809 122.820 -0.228 0.000 1.859 57 A HA -0.106 4.207 4.320 -0.011 0.000 0.217 57 A C 0.627 178.078 177.584 -0.222 0.000 1.198 57 A CA 2.068 54.001 52.037 -0.174 0.000 0.629 57 A CB -0.345 18.593 19.000 -0.104 0.000 0.830 57 A HN 0.771 nan 8.150 nan 0.000 0.446 58 S N -4.609 110.911 115.700 -0.300 0.000 2.656 58 S HA 0.609 5.072 4.470 -0.011 0.000 0.273 58 S C -0.595 173.741 174.600 -0.439 0.000 1.168 58 S CA -0.399 57.619 58.200 -0.304 0.000 0.817 58 S CB 0.339 63.469 63.200 -0.117 0.000 1.146 58 S HN 0.307 nan 8.310 nan 0.000 0.475 59 Y N 0.246 120.511 120.300 -0.060 0.000 2.696 59 Y HA 0.346 4.889 4.550 -0.012 0.000 0.260 59 Y C 0.781 176.623 175.900 -0.097 0.000 1.165 59 Y CA -0.608 57.441 58.100 -0.084 0.000 1.189 59 Y CB 0.204 38.543 38.460 -0.201 0.000 1.180 59 Y HN 0.559 nan 8.280 nan 0.000 0.538 60 D N 0.466 120.881 120.400 0.025 0.000 2.269 60 D HA -0.124 4.509 4.640 -0.011 0.000 0.208 60 D C 1.071 177.383 176.300 0.020 0.000 0.963 60 D CA 1.332 55.339 54.000 0.011 0.000 0.864 60 D CB -0.064 40.734 40.800 -0.004 0.000 0.936 60 D HN 0.563 nan 8.370 nan 0.000 0.505 61 D N -0.100 120.315 120.400 0.025 0.000 2.340 61 D HA -0.010 4.623 4.640 -0.011 0.000 0.217 61 D C 1.639 177.966 176.300 0.045 0.000 1.081 61 D CA -0.056 53.958 54.000 0.023 0.000 0.842 61 D CB -0.702 40.101 40.800 0.006 0.000 0.934 61 D HN 0.403 nan 8.370 nan 0.000 0.511 62 I N -3.629 116.989 120.570 0.079 0.000 4.018 62 I HA 0.252 4.416 4.170 -0.011 0.000 0.337 62 I C 0.460 176.625 176.117 0.080 0.000 1.327 62 I CA -0.219 61.146 61.300 0.107 0.000 1.100 62 I CB 0.296 38.420 38.000 0.206 0.000 1.025 62 I HN -0.385 nan 8.210 nan 0.000 0.396 63 D N 2.347 122.783 120.400 0.059 0.000 2.133 63 D HA -0.209 4.424 4.640 -0.011 0.000 0.195 63 D C 1.437 177.741 176.300 0.006 0.000 0.997 63 D CA 1.606 55.628 54.000 0.037 0.000 0.840 63 D CB -0.300 40.515 40.800 0.025 0.000 0.947 63 D HN 0.457 nan 8.370 nan 0.000 0.452 64 D N 0.198 120.601 120.400 0.007 0.000 2.378 64 D HA -0.039 4.594 4.640 -0.011 0.000 0.222 64 D C 1.001 177.291 176.300 -0.016 0.000 0.980 64 D CA -0.031 53.966 54.000 -0.005 0.000 0.907 64 D CB 0.037 40.837 40.800 0.000 0.000 0.899 64 D HN 0.253 nan 8.370 nan 0.000 0.527 65 L N 1.576 122.788 121.223 -0.018 0.000 2.499 65 L HA 0.001 4.334 4.340 -0.011 0.000 0.273 65 L C -0.290 176.525 176.870 -0.092 0.000 1.195 65 L CA -0.176 54.644 54.840 -0.033 0.000 0.882 65 L CB 0.808 42.866 42.059 -0.002 0.000 1.133 65 L HN -0.304 nan 8.230 nan 0.000 0.483 66 V N 6.885 126.757 119.914 -0.069 0.000 2.465 66 V HA 0.209 4.322 4.120 -0.011 0.000 0.279 66 V C 0.412 176.437 176.094 -0.114 0.000 1.045 66 V CA -0.270 61.981 62.300 -0.080 0.000 0.938 66 V CB 1.326 33.123 31.823 -0.044 0.000 0.986 66 V HN 0.544 nan 8.190 nan 0.000 0.467 67 I N 7.749 128.230 120.570 -0.150 0.000 2.282 67 I HA 0.237 4.400 4.170 -0.011 0.000 0.290 67 I C -1.563 174.502 176.117 -0.087 0.000 1.090 67 I CA -1.570 59.638 61.300 -0.153 0.000 1.231 67 I CB 1.433 39.297 38.000 -0.226 0.000 1.434 67 I HN 0.489 nan 8.210 nan 0.000 0.487 68 P HA -0.071 nan 4.420 nan 0.000 0.219 68 P C 0.274 177.549 177.300 -0.041 0.000 1.150 68 P CA 0.705 63.775 63.100 -0.049 0.000 0.814 68 P CB 0.417 32.090 31.700 -0.046 0.000 0.787 69 A N -1.120 121.665 122.820 -0.058 0.000 3.266 69 A HA 0.481 4.794 4.320 -0.011 0.000 0.310 69 A C -2.772 174.787 177.584 -0.041 0.000 1.066 69 A CA -1.236 50.775 52.037 -0.043 0.000 0.839 69 A CB 0.038 19.008 19.000 -0.051 0.000 1.192 69 A HN -0.036 nan 8.150 nan 0.000 0.496 70 P HA 0.379 nan 4.420 nan 0.000 0.275 70 P C -0.459 176.875 177.300 0.056 0.000 1.228 70 P CA -0.052 63.069 63.100 0.036 0.000 0.786 70 P CB 0.896 32.658 31.700 0.104 0.000 0.927 71 I N 2.199 122.822 120.570 0.088 0.000 2.389 71 I HA 0.283 4.446 4.170 -0.011 0.000 0.288 71 I C 0.411 176.602 176.117 0.122 0.000 0.999 71 I CA -0.692 60.663 61.300 0.092 0.000 1.129 71 I CB 1.190 39.245 38.000 0.091 0.000 1.288 71 I HN 0.414 nan 8.210 nan 0.000 0.444 72 Q N 5.662 125.517 119.800 0.091 0.000 2.288 72 Q HA 0.191 4.524 4.340 -0.011 0.000 0.258 72 Q C -0.697 175.354 176.000 0.085 0.000 0.957 72 Q CA -0.208 55.642 55.803 0.078 0.000 0.919 72 Q CB 0.856 29.632 28.738 0.063 0.000 1.185 72 Q HN 0.487 nan 8.270 nan 0.000 0.408 73 Q N 4.004 123.847 119.800 0.071 0.000 2.430 73 Q HA 0.274 4.607 4.340 -0.011 0.000 0.245 73 Q C -0.960 175.065 176.000 0.041 0.000 1.021 73 Q CA -0.497 55.342 55.803 0.060 0.000 0.867 73 Q CB 0.969 29.724 28.738 0.028 0.000 1.210 73 Q HN 0.455 nan 8.270 nan 0.000 0.487 74 L N 4.045 125.320 121.223 0.086 0.000 2.260 74 L HA 0.376 4.709 4.340 -0.011 0.000 0.289 74 L C -0.409 176.537 176.870 0.128 0.000 1.057 74 L CA -0.230 54.665 54.840 0.090 0.000 0.811 74 L CB 1.280 43.403 42.059 0.106 0.000 1.184 74 L HN 0.359 nan 8.230 nan 0.000 0.429 75 V N 3.158 123.098 119.914 0.043 0.000 2.459 75 V HA 0.509 4.623 4.120 -0.011 0.000 0.295 75 V C 0.295 176.444 176.094 0.091 0.000 1.029 75 V CA -0.557 61.770 62.300 0.044 0.000 0.874 75 V CB 1.926 33.658 31.823 -0.152 0.000 0.985 75 V HN 0.812 nan 8.190 nan 0.000 0.438 76 T N 2.926 117.612 114.554 0.219 0.000 2.848 76 T HA 0.854 5.197 4.350 -0.011 0.000 0.285 76 T C -0.142 174.739 174.700 0.302 0.000 0.995 76 T CA 0.505 62.736 62.100 0.218 0.000 0.970 76 T CB 1.253 70.246 68.868 0.207 0.000 0.976 76 T HN 1.479 nan 8.240 nan 0.000 0.441 77 G N 2.919 111.865 108.800 0.244 0.000 2.352 77 G HA2 0.488 4.441 3.960 -0.011 0.000 0.283 77 G HA3 0.488 4.441 3.960 -0.011 0.000 0.283 77 G C -2.015 172.852 174.900 -0.055 0.000 1.308 77 G CA -0.191 44.944 45.100 0.058 0.000 0.892 77 G HN 1.085 nan 8.290 nan 0.000 0.504 78 Q N -2.101 117.428 119.800 -0.451 0.000 2.545 78 Q HA 0.517 4.850 4.340 -0.011 0.000 0.273 78 Q C -0.080 175.659 176.000 -0.435 0.000 0.975 78 Q CA 0.023 55.668 55.803 -0.263 0.000 0.876 78 Q CB 1.261 29.928 28.738 -0.118 0.000 1.472 78 Q HN 2.593 nan 8.270 nan 0.000 0.389 79 S N -0.206 115.359 115.700 -0.224 0.000 3.783 79 S HA -0.177 4.286 4.470 -0.011 0.000 0.360 79 S C 0.991 175.404 174.600 -0.312 0.000 1.006 79 S CA 1.708 59.786 58.200 -0.203 0.000 1.115 79 S CB -2.259 60.829 63.200 -0.187 0.000 0.893 79 S HN 2.612 nan 8.310 nan 0.000 0.475 80 G N -0.436 108.187 108.800 -0.295 0.000 2.179 80 G HA2 -0.261 3.692 3.960 -0.011 0.000 0.260 80 G HA3 -0.261 3.692 3.960 -0.011 0.000 0.260 80 G C -0.017 174.633 174.900 -0.417 0.000 0.977 80 G CA 0.393 45.352 45.100 -0.236 0.000 0.641 80 G HN 1.409 nan 8.290 nan 0.000 0.533 81 L N 0.079 120.777 121.223 -0.877 0.000 2.325 81 L HA 0.796 5.129 4.340 -0.011 0.000 0.281 81 L C -0.543 175.897 176.870 -0.718 0.000 1.004 81 L CA -0.973 53.530 54.840 -0.563 0.000 0.823 81 L CB 1.210 42.940 42.059 -0.549 0.000 1.236 81 L HN 0.041 nan 8.230 nan 0.000 0.415 82 F N 0.005 120.131 119.950 0.292 0.000 2.599 82 F HA 0.549 5.069 4.527 -0.012 0.000 0.311 82 F C 0.107 175.998 175.800 0.151 0.000 1.076 82 F CA -0.750 57.369 58.000 0.199 0.000 0.937 82 F CB 2.405 41.472 39.000 0.112 0.000 1.282 82 F HN 0.151 nan 8.300 nan 0.000 0.460 83 T N 1.406 116.134 114.554 0.289 0.000 2.792 83 T HA 0.319 4.662 4.350 -0.011 0.000 0.280 83 T C -0.955 173.789 174.700 0.075 0.000 0.990 83 T CA -0.671 61.475 62.100 0.076 0.000 0.960 83 T CB 1.486 70.367 68.868 0.020 0.000 0.939 83 T HN 0.565 nan 8.240 nan 0.000 0.439 84 Q N 2.745 122.513 119.800 -0.054 0.000 2.314 84 Q HA 0.408 4.741 4.340 -0.011 0.000 0.259 84 Q C -1.540 174.366 176.000 -0.157 0.000 0.951 84 Q CA -0.617 55.174 55.803 -0.020 0.000 0.909 84 Q CB 0.653 29.389 28.738 -0.003 0.000 1.236 84 Q HN 0.632 nan 8.270 nan 0.000 0.444 85 Y N 2.277 122.604 120.300 0.044 0.000 2.360 85 Y HA 0.362 4.905 4.550 -0.011 0.000 0.337 85 Y C -0.106 175.818 175.900 0.041 0.000 1.039 85 Y CA -0.901 57.225 58.100 0.043 0.000 1.109 85 Y CB 1.440 39.923 38.460 0.038 0.000 1.201 85 Y HN 0.586 nan 8.280 nan 0.000 0.458 86 N N 3.561 122.365 118.700 0.172 0.000 2.426 86 N HA 0.420 5.153 4.740 -0.011 0.000 0.275 86 N C -1.056 174.520 175.510 0.111 0.000 1.019 86 N CA -0.299 52.822 53.050 0.119 0.000 0.941 86 N CB 1.316 39.852 38.487 0.082 0.000 1.123 86 N HN 0.541 nan 8.380 nan 0.000 0.486 87 I N 1.450 122.076 120.570 0.093 0.000 2.354 87 I HA 0.168 4.331 4.170 -0.011 0.000 0.286 87 I C 0.502 176.654 176.117 0.059 0.000 1.007 87 I CA -0.655 60.688 61.300 0.072 0.000 1.167 87 I CB 1.432 39.471 38.000 0.065 0.000 1.320 87 I HN 0.254 nan 8.210 nan 0.000 0.458 88 Q N 6.507 126.335 119.800 0.047 0.000 2.286 88 Q HA 0.143 4.476 4.340 -0.011 0.000 0.267 88 Q C -0.729 175.291 176.000 0.033 0.000 1.028 88 Q CA -0.083 55.741 55.803 0.035 0.000 0.901 88 Q CB 0.730 29.482 28.738 0.024 0.000 1.183 88 Q HN 0.377 nan 8.270 nan 0.000 0.392 89 K N 1.809 122.229 120.400 0.034 0.000 2.210 89 K HA 0.350 4.663 4.320 -0.011 0.000 0.236 89 K C -0.476 176.138 176.600 0.024 0.000 1.016 89 K CA -0.759 55.548 56.287 0.032 0.000 0.913 89 K CB 0.866 33.391 32.500 0.041 0.000 1.141 89 K HN 0.260 nan 8.250 nan 0.000 0.462 90 K N 0.570 120.983 120.400 0.021 0.000 2.355 90 K HA 0.276 4.590 4.320 -0.011 0.000 0.270 90 K C 0.282 176.890 176.600 0.014 0.000 1.003 90 K CA -0.201 56.095 56.287 0.015 0.000 0.957 90 K CB 0.485 32.993 32.500 0.014 0.000 0.939 90 K HN 0.740 nan 8.250 nan 0.000 0.482 91 A N 2.441 125.263 122.820 0.004 0.000 2.555 91 A HA 0.386 4.699 4.320 -0.011 0.000 0.233 91 A C 0.443 178.028 177.584 0.002 0.000 1.060 91 A CA 0.453 52.487 52.037 -0.004 0.000 0.759 91 A CB -0.454 18.539 19.000 -0.013 0.000 0.995 91 A HN 0.904 nan 8.150 nan 0.000 0.506 92 M N 0.652 120.250 119.600 -0.003 0.000 2.578 92 M HA 0.622 5.095 4.480 -0.011 0.000 0.276 92 M C -0.311 175.975 176.300 -0.023 0.000 1.245 92 M CA -0.427 54.877 55.300 0.006 0.000 0.871 92 M CB 1.753 34.380 32.600 0.045 0.000 1.722 92 M HN 0.702 nan 8.290 nan 0.000 0.473 93 T N -0.676 113.866 114.554 -0.020 0.000 2.849 93 T HA 0.392 4.736 4.350 -0.011 0.000 0.284 93 T C 1.077 175.743 174.700 -0.057 0.000 1.004 93 T CA -0.793 61.279 62.100 -0.047 0.000 1.021 93 T CB 1.381 70.234 68.868 -0.026 0.000 1.013 93 T HN 0.529 nan 8.240 nan 0.000 0.527 94 V N 1.268 121.111 119.914 -0.118 0.000 2.392 94 V HA -0.185 3.928 4.120 -0.011 0.000 0.249 94 V C 2.996 179.107 176.094 0.028 0.000 1.059 94 V CA 2.154 64.393 62.300 -0.102 0.000 1.051 94 V CB -1.031 30.710 31.823 -0.136 0.000 0.658 94 V HN 0.929 nan 8.190 nan 0.000 0.455 95 R N 0.240 120.742 120.500 0.004 0.000 2.115 95 R HA -0.282 4.051 4.340 -0.011 0.000 0.239 95 R C 2.306 178.594 176.300 -0.021 0.000 1.133 95 R CA 2.581 58.675 56.100 -0.010 0.000 0.935 95 R CB -0.397 29.897 30.300 -0.010 0.000 0.853 95 R HN 0.602 nan 8.270 nan 0.000 0.433 96 E N -0.648 119.551 120.200 -0.002 0.000 2.097 96 E HA -0.233 4.110 4.350 -0.011 0.000 0.196 96 E C 1.749 178.348 176.600 -0.002 0.000 1.000 96 E CA 1.870 58.269 56.400 -0.002 0.000 0.804 96 E CB -0.276 29.432 29.700 0.013 0.000 0.740 96 E HN 0.358 nan 8.360 nan 0.000 0.454 97 F N 1.138 121.035 119.950 -0.088 0.000 2.113 97 F HA -0.138 4.382 4.527 -0.011 0.000 0.297 97 F C 2.426 178.147 175.800 -0.130 0.000 1.103 97 F CA 1.457 59.418 58.000 -0.065 0.000 1.248 97 F CB 0.044 39.034 39.000 -0.015 0.000 0.999 97 F HN -0.193 nan 8.300 nan 0.000 0.475 98 R N 0.736 121.156 120.500 -0.133 0.000 2.096 98 R HA -0.179 4.154 4.340 -0.011 0.000 0.235 98 R C 2.475 178.549 176.300 -0.376 0.000 1.127 98 R CA 1.880 57.625 56.100 -0.592 0.000 0.968 98 R CB -0.418 29.439 30.300 -0.739 0.000 0.861 98 R HN 0.339 nan 8.270 nan 0.000 0.440 99 K N 0.898 121.168 120.400 -0.217 0.000 2.057 99 K HA -0.102 4.211 4.320 -0.011 0.000 0.207 99 K C 1.967 178.496 176.600 -0.117 0.000 1.049 99 K CA 1.674 57.881 56.287 -0.133 0.000 0.931 99 K CB -0.815 31.638 32.500 -0.079 0.000 0.714 99 K HN 0.265 nan 8.250 nan 0.000 0.440 100 I N 0.722 121.189 120.570 -0.172 0.000 2.142 100 I HA -0.227 3.936 4.170 -0.011 0.000 0.240 100 I C 3.047 179.084 176.117 -0.134 0.000 1.078 100 I CA 1.206 62.417 61.300 -0.149 0.000 1.343 100 I CB -0.340 37.485 38.000 -0.293 0.000 1.046 100 I HN 0.402 nan 8.210 nan 0.000 0.405 101 A N 1.032 123.657 122.820 -0.324 0.000 1.892 101 A HA -0.233 4.080 4.320 -0.011 0.000 0.218 101 A C 1.931 179.547 177.584 0.054 0.000 1.188 101 A CA 2.206 54.164 52.037 -0.132 0.000 0.631 101 A CB -0.677 18.276 19.000 -0.079 0.000 0.822 101 A HN 0.469 nan 8.150 nan 0.000 0.447 102 N N 0.223 118.915 118.700 -0.013 0.000 2.398 102 N HA 0.012 4.745 4.740 -0.011 0.000 0.188 102 N C 0.659 176.196 175.510 0.045 0.000 1.122 102 N CA 0.750 53.822 53.050 0.036 0.000 0.866 102 N CB -0.174 38.309 38.487 -0.006 0.000 0.970 102 N HN 0.612 nan 8.380 nan 0.000 0.462 103 S N 0.351 116.085 115.700 0.057 0.000 2.593 103 S HA 0.102 4.565 4.470 -0.011 0.000 0.269 103 S C 0.718 175.348 174.600 0.050 0.000 1.334 103 S CA -0.494 57.737 58.200 0.052 0.000 1.015 103 S CB 1.084 64.326 63.200 0.070 0.000 0.912 103 S HN -0.053 nan 8.310 nan 0.000 0.541 104 D N 0.713 121.120 120.400 0.011 0.000 2.221 104 D HA -0.079 4.554 4.640 -0.011 0.000 0.204 104 D C 1.867 178.140 176.300 -0.046 0.000 0.982 104 D CA 1.312 55.305 54.000 -0.011 0.000 0.857 104 D CB -0.311 40.475 40.800 -0.024 0.000 0.934 104 D HN 0.520 nan 8.370 nan 0.000 0.475 105 K N -0.674 119.661 120.400 -0.110 0.000 2.217 105 K HA -0.052 4.261 4.320 -0.011 0.000 0.202 105 K C 1.251 177.585 176.600 -0.443 0.000 1.051 105 K CA 0.704 56.796 56.287 -0.325 0.000 0.952 105 K CB -0.373 31.837 32.500 -0.483 0.000 0.736 105 K HN 0.482 nan 8.250 nan 0.000 0.453 106 Y N -0.666 119.675 120.300 0.069 0.000 2.432 106 Y HA 0.289 4.832 4.550 -0.011 0.000 0.252 106 Y C 1.268 177.295 175.900 0.212 0.000 1.097 106 Y CA -0.524 57.652 58.100 0.127 0.000 1.250 106 Y CB -0.046 38.447 38.460 0.055 0.000 1.245 106 Y HN 0.346 nan 8.280 nan 0.000 0.522 107 C N 1.183 120.630 119.300 0.245 0.000 2.727 107 C HA 0.258 4.711 4.460 -0.011 0.000 0.401 107 C C 1.080 176.117 174.990 0.078 0.000 1.294 107 C CA -0.725 58.403 59.018 0.183 0.000 2.134 107 C CB -0.108 27.690 27.740 0.097 0.000 2.724 107 C HN 0.338 nan 8.230 nan 0.000 0.677 108 T N 4.905 119.454 114.554 -0.008 0.000 2.908 108 T HA 0.299 4.642 4.350 -0.011 0.000 0.301 108 T C -1.568 172.891 174.700 -0.402 0.000 1.019 108 T CA 0.115 61.980 62.100 -0.391 0.000 1.152 108 T CB -0.173 68.631 68.868 -0.107 0.000 0.966 108 T HN 0.799 nan 8.240 nan 0.000 0.540 109 P HA 0.350 nan 4.420 nan 0.000 0.274 109 P C 0.079 177.320 177.300 -0.098 0.000 1.246 109 P CA -0.596 62.318 63.100 -0.310 0.000 0.795 109 P CB 0.440 31.943 31.700 -0.329 0.000 1.006 110 R N 0.930 121.419 120.500 -0.017 0.000 2.643 110 R HA 0.416 4.749 4.340 -0.011 0.000 0.270 110 R C 0.048 176.440 176.300 0.153 0.000 1.061 110 R CA 0.466 56.591 56.100 0.043 0.000 1.107 110 R CB -0.923 29.373 30.300 -0.006 0.000 0.999 110 R HN 0.849 nan 8.270 nan 0.000 0.460 111 Y N -2.678 117.582 120.300 -0.068 0.000 2.702 111 Y HA 0.554 5.097 4.550 -0.011 0.000 0.336 111 Y C 0.468 176.365 175.900 -0.004 0.000 1.203 111 Y CA -0.472 57.601 58.100 -0.045 0.000 1.072 111 Y CB 0.639 39.055 38.460 -0.073 0.000 1.327 111 Y HN 0.397 nan 8.280 nan 0.000 0.456 112 S N 0.237 115.962 115.700 0.043 0.000 2.583 112 S HA 0.328 4.791 4.470 -0.011 0.000 0.203 112 S C 0.560 175.207 174.600 0.077 0.000 0.952 112 S CA 0.666 58.855 58.200 -0.018 0.000 0.887 112 S CB -0.338 62.881 63.200 0.031 0.000 0.857 112 S HN 0.902 nan 8.310 nan 0.000 0.611 113 E N 1.101 121.424 120.200 0.206 0.000 2.283 113 E HA 0.503 4.846 4.350 -0.011 0.000 0.267 113 E C 0.217 177.072 176.600 0.425 0.000 1.045 113 E CA -0.638 55.926 56.400 0.273 0.000 0.884 113 E CB -0.112 29.708 29.700 0.200 0.000 1.106 113 E HN 0.318 nan 8.360 nan 0.000 0.408 114 F N 0.772 120.906 119.950 0.307 0.000 2.269 114 F HA -0.123 4.397 4.527 -0.012 0.000 0.301 114 F C 2.032 177.951 175.800 0.198 0.000 1.082 114 F CA 2.212 60.369 58.000 0.262 0.000 1.360 114 F CB 0.176 39.327 39.000 0.251 0.000 1.041 114 F HN 0.469 nan 8.300 nan 0.000 0.512 115 E N 0.171 120.360 120.200 -0.019 0.000 2.153 115 E HA -0.253 4.090 4.350 -0.011 0.000 0.194 115 E C 2.095 178.630 176.600 -0.109 0.000 0.988 115 E CA 1.242 57.575 56.400 -0.113 0.000 0.811 115 E CB -0.435 29.325 29.700 0.099 0.000 0.746 115 E HN 0.767 nan 8.360 nan 0.000 0.466 116 E N -0.414 119.778 120.200 -0.013 0.000 2.028 116 E HA -0.163 4.180 4.350 -0.011 0.000 0.191 116 E C 2.224 178.765 176.600 -0.098 0.000 0.988 116 E CA 1.138 57.544 56.400 0.010 0.000 0.799 116 E CB -0.179 29.591 29.700 0.116 0.000 0.755 116 E HN 0.254 nan 8.360 nan 0.000 0.447 117 L N 1.676 122.740 121.223 -0.265 0.000 2.079 117 L HA -0.194 4.139 4.340 -0.011 0.000 0.210 117 L C 2.266 178.999 176.870 -0.229 0.000 1.081 117 L CA 2.033 56.596 54.840 -0.463 0.000 0.752 117 L CB -0.400 41.087 42.059 -0.953 0.000 0.896 117 L HN 0.227 nan 8.230 nan 0.000 0.433 118 E N -0.732 119.277 120.200 -0.318 0.000 2.051 118 E HA -0.251 4.092 4.350 -0.011 0.000 0.192 118 E C 2.320 178.986 176.600 0.110 0.000 0.991 118 E CA 1.029 57.361 56.400 -0.114 0.000 0.799 118 E CB -0.098 29.428 29.700 -0.290 0.000 0.748 118 E HN 0.463 nan 8.360 nan 0.000 0.449 119 R N 0.466 121.006 120.500 0.066 0.000 2.096 119 R HA -0.156 4.177 4.340 -0.011 0.000 0.240 119 R C 2.523 178.874 176.300 0.085 0.000 1.139 119 R CA 1.982 58.149 56.100 0.113 0.000 0.952 119 R CB -0.217 30.124 30.300 0.069 0.000 0.854 119 R HN 0.141 nan 8.270 nan 0.000 0.436 120 K N -0.440 119.989 120.400 0.048 0.000 2.097 120 K HA -0.215 4.098 4.320 -0.011 0.000 0.206 120 K C 2.004 178.653 176.600 0.082 0.000 1.049 120 K CA 1.538 57.874 56.287 0.082 0.000 0.933 120 K CB -0.329 32.210 32.500 0.066 0.000 0.717 120 K HN 0.198 nan 8.250 nan 0.000 0.442 121 Y N 0.132 120.349 120.300 -0.138 0.000 2.097 121 Y HA -0.271 4.272 4.550 -0.012 0.000 0.282 121 Y C 1.672 177.133 175.900 -0.732 0.000 1.152 121 Y CA 1.605 59.311 58.100 -0.656 0.000 1.136 121 Y CB -0.454 37.155 38.460 -1.418 0.000 0.975 121 Y HN 0.083 nan 8.280 nan 0.000 0.498 122 W N 0.826 121.869 121.300 -0.428 0.000 2.425 122 W HA -0.042 4.611 4.660 -0.012 0.000 0.277 122 W C 2.566 178.869 176.519 -0.361 0.000 1.231 122 W CA 1.308 58.383 57.345 -0.449 0.000 1.248 122 W CB -0.132 29.248 29.460 -0.134 0.000 1.117 122 W HN -0.011 nan 8.180 nan 0.000 0.568 123 K N 0.123 120.483 120.400 -0.067 0.000 2.167 123 K HA -0.071 4.242 4.320 -0.011 0.000 0.203 123 K C 1.188 177.713 176.600 -0.125 0.000 1.052 123 K CA 1.130 57.405 56.287 -0.019 0.000 0.956 123 K CB -0.078 32.460 32.500 0.063 0.000 0.735 123 K HN 0.037 nan 8.250 nan 0.000 0.451 124 N N 0.942 119.490 118.700 -0.252 0.000 2.184 124 N HA 0.020 4.753 4.740 -0.011 0.000 0.206 124 N C 1.395 176.564 175.510 -0.568 0.000 1.151 124 N CA 0.096 53.011 53.050 -0.225 0.000 0.878 124 N CB 0.645 39.166 38.487 0.057 0.000 1.014 124 N HN 0.275 nan 8.380 nan 0.000 0.512 125 L N -0.196 120.510 121.223 -0.862 0.000 2.362 125 L HA 0.063 4.396 4.340 -0.011 0.000 0.219 125 L C 1.813 178.244 176.870 -0.732 0.000 1.134 125 L CA 1.354 55.605 54.840 -0.981 0.000 0.807 125 L CB -0.902 40.261 42.059 -1.493 0.000 0.927 125 L HN -0.055 nan 8.230 nan 0.000 0.447 126 T N -3.238 110.838 114.554 -0.796 0.000 3.129 126 T HA 0.227 4.570 4.350 -0.011 0.000 0.251 126 T C 0.398 174.848 174.700 -0.416 0.000 1.117 126 T CA -0.340 61.417 62.100 -0.570 0.000 1.034 126 T CB -0.573 68.008 68.868 -0.479 0.000 0.968 126 T HN 0.295 nan 8.240 nan 0.000 0.526 127 F N 1.502 121.379 119.950 -0.122 0.000 2.432 127 F HA 0.484 5.004 4.527 -0.011 0.000 0.329 127 F C 0.844 176.607 175.800 -0.061 0.000 1.076 127 F CA -1.274 56.684 58.000 -0.070 0.000 1.018 127 F CB 0.662 39.628 39.000 -0.056 0.000 1.201 127 F HN -0.026 nan 8.300 nan 0.000 0.489 128 N N 1.764 120.572 118.700 0.179 0.000 2.642 128 N HA -0.139 4.594 4.740 -0.011 0.000 0.269 128 N C -2.692 172.897 175.510 0.130 0.000 1.073 128 N CA -0.307 52.810 53.050 0.113 0.000 0.748 128 N CB -0.680 37.852 38.487 0.076 0.000 0.894 128 N HN 0.128 nan 8.380 nan 0.000 0.548 129 P HA 0.136 nan 4.420 nan 0.000 0.263 129 P C -2.448 174.930 177.300 0.130 0.000 1.195 129 P CA -0.600 62.543 63.100 0.072 0.000 0.762 129 P CB 0.506 32.243 31.700 0.062 0.000 0.799 130 P HA 0.400 nan 4.420 nan 0.000 0.297 130 P C -0.365 176.903 177.300 -0.054 0.000 1.307 130 P CA -0.523 62.560 63.100 -0.029 0.000 0.773 130 P CB 1.272 32.939 31.700 -0.054 0.000 1.265 131 I N -0.273 120.236 120.570 -0.101 0.000 2.433 131 I HA 0.295 4.459 4.170 -0.011 0.000 0.292 131 I C -0.629 175.717 176.117 0.382 0.000 1.001 131 I CA -0.900 60.452 61.300 0.087 0.000 1.119 131 I CB 1.475 39.479 38.000 0.007 0.000 1.289 131 I HN 0.252 nan 8.210 nan 0.000 0.438 132 Y N 3.983 124.421 120.300 0.230 0.000 2.328 132 Y HA 0.528 5.071 4.550 -0.011 0.000 0.336 132 Y C 0.468 176.447 175.900 0.131 0.000 0.960 132 Y CA -1.881 56.355 58.100 0.226 0.000 1.134 132 Y CB 1.973 40.514 38.460 0.135 0.000 1.166 132 Y HN 0.596 nan 8.280 nan 0.000 0.464 133 G N 4.877 113.704 108.800 0.045 0.000 3.209 133 G HA2 0.496 4.449 3.960 -0.011 0.000 0.274 133 G HA3 0.496 4.449 3.960 -0.011 0.000 0.274 133 G C -0.287 174.417 174.900 -0.326 0.000 0.850 133 G CA 0.020 44.985 45.100 -0.226 0.000 1.907 133 G HN 0.777 nan 8.290 nan 0.000 0.591 134 A N 1.778 124.316 122.820 -0.470 0.000 2.282 134 A HA 0.642 4.955 4.320 -0.011 0.000 0.319 134 A C 0.554 177.696 177.584 -0.737 0.000 1.121 134 A CA -0.415 51.198 52.037 -0.707 0.000 0.836 134 A CB 0.546 19.171 19.000 -0.625 0.000 1.146 134 A HN 0.525 nan 8.150 nan 0.000 0.494 135 D N -0.668 118.980 120.400 -1.253 0.000 2.746 135 D HA -0.124 4.510 4.640 -0.011 0.000 0.236 135 D C -0.373 175.228 176.300 -1.165 0.000 1.129 135 D CA 1.169 54.181 54.000 -1.648 0.000 0.691 135 D CB -2.015 38.154 40.800 -1.052 0.000 1.077 135 D HN 0.324 nan 8.370 nan 0.000 0.432 136 V N 1.006 120.455 119.914 -0.776 0.000 2.406 136 V HA 0.137 4.250 4.120 -0.011 0.000 0.272 136 V C 0.924 176.938 176.094 -0.135 0.000 1.043 136 V CA -0.821 61.287 62.300 -0.321 0.000 0.915 136 V CB 1.291 33.056 31.823 -0.096 0.000 0.988 136 V HN 0.136 nan 8.190 nan 0.000 0.466 137 N N 4.526 123.227 118.700 0.003 0.000 2.427 137 N HA 0.429 5.162 4.740 -0.011 0.000 0.269 137 N C 0.369 175.928 175.510 0.083 0.000 1.235 137 N CA 0.697 53.826 53.050 0.132 0.000 0.934 137 N CB 1.281 39.833 38.487 0.108 0.000 1.121 137 N HN 1.034 nan 8.380 nan 0.000 0.480 138 G N -0.131 108.729 108.800 0.100 0.000 2.315 138 G HA2 0.325 4.278 3.960 -0.011 0.000 0.294 138 G HA3 0.325 4.278 3.960 -0.011 0.000 0.294 138 G C -1.568 173.395 174.900 0.105 0.000 1.300 138 G CA -0.542 44.609 45.100 0.085 0.000 0.843 138 G HN 0.396 nan 8.290 nan 0.000 0.527 139 T N -0.869 113.754 114.554 0.116 0.000 2.923 139 T HA 0.578 4.921 4.350 -0.011 0.000 0.311 139 T C -0.055 174.742 174.700 0.162 0.000 1.183 139 T CA -0.537 61.674 62.100 0.185 0.000 1.020 139 T CB 1.418 70.392 68.868 0.177 0.000 1.165 139 T HN 0.592 nan 8.240 nan 0.000 0.482 140 L N 2.658 123.990 121.223 0.181 0.000 2.808 140 L HA 0.396 4.729 4.340 -0.011 0.000 0.246 140 L C -0.382 176.562 176.870 0.123 0.000 1.153 140 L CA -0.453 54.415 54.840 0.047 0.000 0.956 140 L CB 0.098 42.012 42.059 -0.242 0.000 1.270 140 L HN 0.611 nan 8.230 nan 0.000 0.528 141 Y N 1.664 122.054 120.300 0.149 0.000 2.511 141 Y HA 0.026 4.570 4.550 -0.011 0.000 0.332 141 Y C 1.021 176.905 175.900 -0.025 0.000 1.177 141 Y CA -0.028 58.129 58.100 0.093 0.000 1.422 141 Y CB 0.255 38.781 38.460 0.110 0.000 1.271 141 Y HN 0.074 nan 8.280 nan 0.000 0.550 142 E N 1.653 121.858 120.200 0.008 0.000 2.398 142 E HA 0.104 4.447 4.350 -0.011 0.000 0.263 142 E C 1.164 177.653 176.600 -0.185 0.000 1.046 142 E CA 0.356 56.638 56.400 -0.196 0.000 0.908 142 E CB 0.727 30.184 29.700 -0.405 0.000 0.963 142 E HN 0.755 nan 8.360 nan 0.000 0.431 143 K N 3.191 123.436 120.400 -0.259 0.000 2.209 143 K HA -0.181 4.132 4.320 -0.011 0.000 0.204 143 K C 1.519 178.089 176.600 -0.050 0.000 1.048 143 K CA 2.172 58.387 56.287 -0.120 0.000 0.940 143 K CB -1.071 31.370 32.500 -0.099 0.000 0.729 143 K HN 0.783 nan 8.250 nan 0.000 0.451 144 H N -1.597 117.495 119.070 0.037 0.000 2.535 144 H HA 0.178 4.727 4.556 -0.012 0.000 0.273 144 H C 0.284 175.647 175.328 0.058 0.000 0.983 144 H CA 0.024 56.092 56.048 0.034 0.000 1.238 144 H CB -0.351 29.420 29.762 0.016 0.000 1.412 144 H HN 0.093 nan 8.280 nan 0.000 0.562 145 V N 3.621 123.770 119.914 0.391 0.000 2.458 145 V HA -0.105 4.008 4.120 -0.011 0.000 0.287 145 V C 0.569 176.826 176.094 0.272 0.000 1.009 145 V CA 0.615 63.122 62.300 0.345 0.000 1.091 145 V CB 0.900 32.944 31.823 0.367 0.000 0.960 145 V HN 0.433 nan 8.190 nan 0.000 0.476 146 D N 2.680 123.231 120.400 0.253 0.000 2.355 146 D HA 0.075 4.708 4.640 -0.011 0.000 0.206 146 D C 0.476 176.890 176.300 0.190 0.000 1.010 146 D CA 0.379 54.483 54.000 0.174 0.000 0.875 146 D CB 0.613 41.491 40.800 0.131 0.000 0.966 146 D HN 0.665 nan 8.370 nan 0.000 0.512 147 E N -0.199 120.215 120.200 0.356 0.000 2.156 147 E HA 0.227 4.570 4.350 -0.011 0.000 0.279 147 E C -0.600 176.242 176.600 0.403 0.000 0.965 147 E CA -0.647 55.948 56.400 0.326 0.000 0.789 147 E CB 0.524 30.449 29.700 0.374 0.000 1.098 147 E HN -0.049 nan 8.360 nan 0.000 0.397 148 W N 1.478 122.576 121.300 -0.337 0.000 5.770 148 W HA -0.253 4.401 4.660 -0.010 0.000 0.389 148 W C -0.030 176.360 176.519 -0.216 0.000 1.469 148 W CA 0.260 57.306 57.345 -0.498 0.000 0.975 148 W CB -1.592 27.335 29.460 -0.887 0.000 2.622 148 W HN 0.467 nan 8.180 nan 0.000 1.500 149 N N 1.539 120.149 118.700 -0.150 0.000 2.401 149 N HA 0.180 4.913 4.740 -0.011 0.000 0.255 149 N C 1.070 176.181 175.510 -0.666 0.000 1.110 149 N CA 0.033 52.773 53.050 -0.517 0.000 0.949 149 N CB 0.379 38.731 38.487 -0.225 0.000 1.110 149 N HN 0.263 nan 8.380 nan 0.000 0.490 150 I N 2.326 122.354 120.570 -0.904 0.000 2.614 150 I HA -0.138 4.025 4.170 -0.011 0.000 0.258 150 I C 2.066 177.979 176.117 -0.341 0.000 1.189 150 I CA 0.835 61.846 61.300 -0.482 0.000 1.462 150 I CB -0.016 37.867 38.000 -0.196 0.000 1.092 150 I HN 0.615 nan 8.210 nan 0.000 0.442 151 G N 1.437 110.033 108.800 -0.340 0.000 2.484 151 G HA2 -0.137 3.816 3.960 -0.011 0.000 0.218 151 G HA3 -0.137 3.816 3.960 -0.011 0.000 0.218 151 G C 0.854 175.642 174.900 -0.187 0.000 1.130 151 G CA 0.029 45.012 45.100 -0.194 0.000 0.784 151 G HN 0.506 nan 8.290 nan 0.000 0.543 152 R N -0.476 119.877 120.500 -0.244 0.000 3.101 152 R HA 0.358 4.692 4.340 -0.011 0.000 0.242 152 R C -0.133 175.994 176.300 -0.288 0.000 1.831 152 R CA -0.473 55.500 56.100 -0.211 0.000 1.321 152 R CB -0.429 29.789 30.300 -0.137 0.000 1.512 152 R HN 0.074 nan 8.270 nan 0.000 0.568 153 L N 0.500 121.495 121.223 -0.381 0.000 2.418 153 L HA 0.026 4.359 4.340 -0.011 0.000 0.218 153 L C 0.305 176.969 176.870 -0.343 0.000 1.125 153 L CA -0.170 54.329 54.840 -0.568 0.000 0.835 153 L CB 0.036 41.543 42.059 -0.921 0.000 0.953 153 L HN 0.485 nan 8.230 nan 0.000 0.454 154 R N 0.138 120.512 120.500 -0.210 0.000 3.209 154 R HA -0.124 4.209 4.340 -0.011 0.000 0.252 154 R C 0.263 176.511 176.300 -0.086 0.000 0.958 154 R CA 0.726 56.755 56.100 -0.117 0.000 0.651 154 R CB -3.291 26.952 30.300 -0.095 0.000 1.142 154 R HN 0.696 nan 8.270 nan 0.000 0.441 155 T N -2.917 111.593 114.554 -0.074 0.000 2.938 155 T HA 0.726 5.069 4.350 -0.011 0.000 0.285 155 T C 1.704 176.424 174.700 0.034 0.000 1.028 155 T CA -0.658 61.427 62.100 -0.025 0.000 1.005 155 T CB 1.403 70.268 68.868 -0.004 0.000 1.157 155 T HN 0.603 nan 8.240 nan 0.000 0.550 156 I N -0.595 120.019 120.570 0.073 0.000 3.083 156 I HA 0.097 4.260 4.170 -0.011 0.000 0.273 156 I C 1.831 178.140 176.117 0.320 0.000 1.297 156 I CA 0.674 62.099 61.300 0.208 0.000 1.452 156 I CB -0.544 37.583 38.000 0.212 0.000 1.078 156 I HN 0.426 nan 8.210 nan 0.000 0.484 157 L N 1.994 123.301 121.223 0.140 0.000 2.191 157 L HA -0.165 4.168 4.340 -0.011 0.000 0.212 157 L C 1.697 178.658 176.870 0.152 0.000 1.103 157 L CA 1.743 56.650 54.840 0.112 0.000 0.769 157 L CB -0.985 41.017 42.059 -0.094 0.000 0.908 157 L HN 0.239 nan 8.230 nan 0.000 0.438 158 D N -0.481 119.973 120.400 0.090 0.000 2.311 158 D HA -0.213 4.420 4.640 -0.011 0.000 0.212 158 D C 2.264 178.597 176.300 0.055 0.000 0.972 158 D CA 1.033 55.063 54.000 0.049 0.000 0.887 158 D CB -0.195 40.615 40.800 0.017 0.000 0.915 158 D HN 0.387 nan 8.370 nan 0.000 0.497 159 L N 0.055 121.331 121.223 0.089 0.000 2.191 159 L HA -0.153 4.181 4.340 -0.011 0.000 0.212 159 L C 2.311 179.143 176.870 -0.065 0.000 1.103 159 L CA 0.374 55.186 54.840 -0.046 0.000 0.769 159 L CB -0.160 41.753 42.059 -0.244 0.000 0.908 159 L HN -0.027 nan 8.230 nan 0.000 0.438 160 V N -0.439 119.509 119.914 0.057 0.000 2.223 160 V HA -0.293 3.820 4.120 -0.011 0.000 0.244 160 V C 2.570 178.684 176.094 0.032 0.000 1.045 160 V CA 2.069 64.417 62.300 0.079 0.000 1.000 160 V CB -0.538 31.385 31.823 0.166 0.000 0.635 160 V HN 0.478 nan 8.190 nan 0.000 0.445 161 E N 0.535 120.751 120.200 0.026 0.000 2.077 161 E HA -0.205 4.138 4.350 -0.011 0.000 0.193 161 E C 2.448 179.045 176.600 -0.005 0.000 0.989 161 E CA 1.667 58.072 56.400 0.008 0.000 0.800 161 E CB -0.067 29.632 29.700 -0.001 0.000 0.746 161 E HN 0.402 nan 8.360 nan 0.000 0.452 162 K N 0.213 120.606 120.400 -0.012 0.000 2.044 162 K HA -0.136 4.177 4.320 -0.011 0.000 0.210 162 K C 2.398 178.979 176.600 -0.031 0.000 1.049 162 K CA 1.648 57.921 56.287 -0.023 0.000 0.927 162 K CB -0.580 31.904 32.500 -0.028 0.000 0.713 162 K HN 0.273 nan 8.250 nan 0.000 0.443 163 E N -0.733 119.441 120.200 -0.044 0.000 2.170 163 E HA -0.007 4.336 4.350 -0.011 0.000 0.191 163 E C 2.034 178.620 176.600 -0.023 0.000 0.981 163 E CA 1.105 57.476 56.400 -0.048 0.000 0.830 163 E CB 0.302 29.951 29.700 -0.084 0.000 0.775 163 E HN 0.804 nan 8.360 nan 0.000 0.470 164 S N -2.578 113.117 115.700 -0.008 0.000 2.549 164 S HA 0.395 4.858 4.470 -0.011 0.000 0.225 164 S C 1.808 176.415 174.600 0.011 0.000 1.039 164 S CA 0.631 58.836 58.200 0.008 0.000 0.942 164 S CB 1.079 64.294 63.200 0.026 0.000 0.881 164 S HN 0.664 nan 8.310 nan 0.000 0.503 165 G N 1.610 110.414 108.800 0.006 0.000 2.179 165 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.260 165 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.260 165 G C 0.002 174.909 174.900 0.011 0.000 0.977 165 G CA 0.200 45.303 45.100 0.006 0.000 0.641 165 G HN 0.593 nan 8.290 nan 0.000 0.533 166 I N 2.792 123.373 120.570 0.020 0.000 2.452 166 I HA 0.346 4.510 4.170 -0.011 0.000 0.287 166 I C 1.071 177.198 176.117 0.018 0.000 1.079 166 I CA 0.575 61.890 61.300 0.025 0.000 1.387 166 I CB 0.904 38.929 38.000 0.042 0.000 1.404 166 I HN 0.275 nan 8.210 nan 0.000 0.522 167 T N 4.988 119.548 114.554 0.009 0.000 2.824 167 T HA 0.705 5.048 4.350 -0.011 0.000 0.280 167 T C -0.399 174.297 174.700 -0.006 0.000 0.995 167 T CA -0.707 61.390 62.100 -0.005 0.000 1.009 167 T CB 1.453 70.313 68.868 -0.014 0.000 0.955 167 T HN 0.322 nan 8.240 nan 0.000 0.452 168 I N 2.291 122.847 120.570 -0.024 0.000 2.420 168 I HA 0.277 4.440 4.170 -0.011 0.000 0.282 168 I C 0.313 176.372 176.117 -0.096 0.000 1.019 168 I CA -0.859 60.422 61.300 -0.032 0.000 1.130 168 I CB 1.407 39.397 38.000 -0.016 0.000 1.262 168 I HN 0.668 nan 8.210 nan 0.000 0.454 169 E N 4.520 124.662 120.200 -0.097 0.000 2.465 169 E HA 0.179 4.522 4.350 -0.011 0.000 0.260 169 E C 1.183 177.453 176.600 -0.551 0.000 0.980 169 E CA 0.941 57.221 56.400 -0.199 0.000 0.927 169 E CB 0.561 30.253 29.700 -0.014 0.000 0.934 169 E HN 0.947 nan 8.360 nan 0.000 0.459 170 G N 1.860 110.094 108.800 -0.944 0.000 2.267 170 G HA2 -0.337 3.616 3.960 -0.011 0.000 0.257 170 G HA3 -0.337 3.616 3.960 -0.011 0.000 0.257 170 G C 0.870 175.487 174.900 -0.472 0.000 0.998 170 G CA 0.448 44.778 45.100 -1.283 0.000 0.620 170 G HN 0.429 nan 8.290 nan 0.000 0.529 171 V N 1.304 121.042 119.914 -0.295 0.000 2.599 171 V HA 0.124 4.237 4.120 -0.011 0.000 0.237 171 V C 1.865 177.876 176.094 -0.137 0.000 1.081 171 V CA 1.964 64.168 62.300 -0.159 0.000 1.107 171 V CB -0.123 31.639 31.823 -0.102 0.000 0.808 171 V HN 0.646 nan 8.190 nan 0.000 0.486 172 N N 1.093 119.720 118.700 -0.121 0.000 2.238 172 N HA 0.061 4.795 4.740 -0.011 0.000 0.222 172 N C 0.106 175.553 175.510 -0.106 0.000 1.133 172 N CA 0.492 53.483 53.050 -0.098 0.000 0.854 172 N CB 0.126 38.578 38.487 -0.059 0.000 1.041 172 N HN 0.608 nan 8.380 nan 0.000 0.510 173 T N -3.531 110.937 114.554 -0.144 0.000 2.896 173 T HA 0.625 4.968 4.350 -0.011 0.000 0.297 173 T C -3.393 171.209 174.700 -0.163 0.000 1.108 173 T CA -1.903 60.119 62.100 -0.129 0.000 1.004 173 T CB 2.599 71.404 68.868 -0.105 0.000 1.159 173 T HN -0.202 nan 8.240 nan 0.000 0.499 174 P HA 0.439 nan 4.420 nan 0.000 0.282 174 P C -1.448 175.882 177.300 0.051 0.000 1.249 174 P CA -0.492 62.597 63.100 -0.019 0.000 0.806 174 P CB 0.236 31.962 31.700 0.042 0.000 0.984 175 Y N 0.833 121.116 120.300 -0.027 0.000 2.429 175 Y HA 0.470 5.014 4.550 -0.011 0.000 0.342 175 Y C 0.229 176.010 175.900 -0.198 0.000 1.004 175 Y CA -1.199 56.796 58.100 -0.175 0.000 1.075 175 Y CB 1.320 39.588 38.460 -0.319 0.000 1.214 175 Y HN 0.155 nan 8.280 nan 0.000 0.455 176 L N 3.606 124.720 121.223 -0.180 0.000 2.331 176 L HA 0.507 4.840 4.340 -0.011 0.000 0.275 176 L C -1.406 175.070 176.870 -0.656 0.000 1.022 176 L CA -0.957 53.697 54.840 -0.310 0.000 0.812 176 L CB 1.418 43.323 42.059 -0.257 0.000 1.257 176 L HN 0.499 nan 8.230 nan 0.000 0.435 177 Y N 1.378 121.346 120.300 -0.553 0.000 2.329 177 Y HA 0.408 4.951 4.550 -0.012 0.000 0.328 177 Y C -0.764 174.738 175.900 -0.663 0.000 0.992 177 Y CA -0.471 57.297 58.100 -0.554 0.000 1.151 177 Y CB 1.359 39.573 38.460 -0.410 0.000 1.150 177 Y HN 0.254 nan 8.280 nan 0.000 0.450 178 F N 2.272 122.077 119.950 -0.242 0.000 2.371 178 F HA 0.588 5.108 4.527 -0.012 0.000 0.363 178 F C 0.956 176.782 175.800 0.043 0.000 1.122 178 F CA -0.764 57.069 58.000 -0.278 0.000 1.129 178 F CB 1.006 39.643 39.000 -0.605 0.000 1.173 178 F HN 0.564 nan 8.300 nan 0.000 0.489 179 G N 3.852 112.861 108.800 0.348 0.000 2.477 179 G HA2 0.702 4.655 3.960 -0.011 0.000 0.304 179 G HA3 0.702 4.655 3.960 -0.011 0.000 0.304 179 G C -0.702 174.589 174.900 0.652 0.000 1.175 179 G CA -0.859 44.535 45.100 0.491 0.000 0.907 179 G HN 0.636 nan 8.290 nan 0.000 0.509 180 M N -0.306 119.575 119.600 0.468 0.000 2.704 180 M HA 0.506 4.979 4.480 -0.011 0.000 0.284 180 M C -0.366 176.108 176.300 0.290 0.000 1.275 180 M CA -1.208 54.328 55.300 0.392 0.000 0.811 180 M CB 2.187 34.923 32.600 0.227 0.000 1.741 180 M HN 0.653 nan 8.290 nan 0.000 0.458 181 W N 2.716 124.117 121.300 0.168 0.000 2.409 181 W HA 0.003 4.656 4.660 -0.011 0.000 0.338 181 W C 0.062 176.633 176.519 0.086 0.000 1.273 181 W CA 0.995 58.419 57.345 0.132 0.000 1.299 181 W CB 0.421 29.956 29.460 0.126 0.000 1.192 181 W HN 1.032 nan 8.180 nan 0.000 0.565 182 K N 1.831 121.783 120.400 -0.746 0.000 3.553 182 K HA -0.215 4.098 4.320 -0.011 0.000 0.303 182 K C 0.405 176.743 176.600 -0.438 0.000 1.327 182 K CA 1.430 57.130 56.287 -0.979 0.000 0.983 182 K CB -1.623 30.036 32.500 -1.403 0.000 1.275 182 K HN 0.690 nan 8.250 nan 0.000 0.453 183 T N -1.102 113.259 114.554 -0.321 0.000 2.918 183 T HA 0.491 4.834 4.350 -0.011 0.000 0.302 183 T C 0.196 174.652 174.700 -0.406 0.000 1.045 183 T CA -0.328 61.532 62.100 -0.401 0.000 1.114 183 T CB 1.727 70.206 68.868 -0.648 0.000 0.965 183 T HN 0.135 nan 8.240 nan 0.000 0.540 184 S N 1.181 116.676 115.700 -0.341 0.000 2.570 184 S HA 0.706 5.169 4.470 -0.011 0.000 0.286 184 S C -0.853 173.742 174.600 -0.008 0.000 1.099 184 S CA -1.028 57.049 58.200 -0.205 0.000 0.913 184 S CB 0.983 64.100 63.200 -0.138 0.000 1.085 184 S HN 0.794 nan 8.310 nan 0.000 0.480 185 F N 0.341 120.191 119.950 -0.166 0.000 2.449 185 F HA 0.897 5.417 4.527 -0.012 0.000 0.342 185 F C 0.190 175.940 175.800 -0.083 0.000 1.127 185 F CA -1.279 56.662 58.000 -0.099 0.000 0.975 185 F CB 0.394 39.319 39.000 -0.125 0.000 1.146 185 F HN 0.641 nan 8.300 nan 0.000 0.444 186 A N 3.178 126.043 122.820 0.075 0.000 2.366 186 A HA 0.224 4.537 4.320 -0.011 0.000 0.250 186 A C -0.762 176.927 177.584 0.176 0.000 1.099 186 A CA -0.564 51.512 52.037 0.065 0.000 0.794 186 A CB 0.231 19.301 19.000 0.117 0.000 1.056 186 A HN 0.900 nan 8.150 nan 0.000 0.499 187 W N 1.853 123.263 121.300 0.183 0.000 2.397 187 W HA 0.377 5.030 4.660 -0.012 0.000 0.327 187 W C 0.822 177.497 176.519 0.260 0.000 1.421 187 W CA 1.413 58.860 57.345 0.171 0.000 1.288 187 W CB 0.275 29.773 29.460 0.064 0.000 1.312 187 W HN 0.769 nan 8.180 nan 0.000 0.559 188 H N 0.528 119.794 119.070 0.327 0.000 3.037 188 H HA 0.415 4.963 4.556 -0.012 0.000 0.336 188 H C -0.565 174.677 175.328 -0.143 0.000 1.323 188 H CA -0.896 55.247 56.048 0.158 0.000 1.159 188 H CB 0.647 30.426 29.762 0.028 0.000 1.882 188 H HN 0.267 nan 8.280 nan 0.000 0.535 189 T N -0.546 113.771 114.554 -0.396 0.000 2.897 189 T HA 0.302 4.645 4.350 -0.011 0.000 0.278 189 T C 0.205 174.927 174.700 0.037 0.000 0.981 189 T CA -0.916 60.961 62.100 -0.373 0.000 0.973 189 T CB 1.493 70.061 68.868 -0.500 0.000 1.092 189 T HN 0.529 nan 8.240 nan 0.000 0.543 190 E N 1.176 121.435 120.200 0.098 0.000 2.392 190 E HA 0.131 4.474 4.350 -0.011 0.000 0.256 190 E C -0.122 176.549 176.600 0.118 0.000 1.145 190 E CA -0.363 56.128 56.400 0.152 0.000 0.929 190 E CB 0.244 29.985 29.700 0.068 0.000 0.998 190 E HN 0.608 nan 8.360 nan 0.000 0.442 191 D N 2.195 122.660 120.400 0.110 0.000 2.533 191 D HA -0.105 4.528 4.640 -0.011 0.000 0.236 191 D C 0.986 177.362 176.300 0.127 0.000 1.137 191 D CA 0.601 54.665 54.000 0.107 0.000 0.867 191 D CB 0.340 41.187 40.800 0.078 0.000 1.170 191 D HN 0.282 nan 8.370 nan 0.000 0.474 192 M N 1.216 120.930 119.600 0.191 0.000 2.762 192 M HA -0.257 4.216 4.480 -0.011 0.000 0.190 192 M C -0.273 176.283 176.300 0.427 0.000 0.586 192 M CA 0.668 56.154 55.300 0.309 0.000 0.620 192 M CB -1.898 30.951 32.600 0.414 0.000 2.269 192 M HN 0.503 nan 8.290 nan 0.000 0.563 193 D N -0.160 120.407 120.400 0.278 0.000 2.708 193 D HA -0.186 4.447 4.640 -0.011 0.000 0.236 193 D C 0.280 176.719 176.300 0.232 0.000 1.146 193 D CA 0.801 54.952 54.000 0.252 0.000 0.662 193 D CB -1.234 39.762 40.800 0.326 0.000 1.059 193 D HN 0.532 nan 8.370 nan 0.000 0.428 194 L N -0.713 120.519 121.223 0.014 0.000 2.475 194 L HA 0.193 4.526 4.340 -0.011 0.000 0.250 194 L C 1.225 177.871 176.870 -0.373 0.000 1.224 194 L CA -0.412 54.194 54.840 -0.390 0.000 0.821 194 L CB 0.204 41.944 42.059 -0.532 0.000 1.141 194 L HN -0.043 nan 8.230 nan 0.000 0.494 195 Y N -0.490 119.386 120.300 -0.706 0.000 2.299 195 Y HA 0.308 4.851 4.550 -0.012 0.000 0.335 195 Y C 0.624 176.055 175.900 -0.782 0.000 1.287 195 Y CA -0.205 57.350 58.100 -0.908 0.000 1.424 195 Y CB 1.154 38.499 38.460 -1.859 0.000 1.326 195 Y HN 0.532 nan 8.280 nan 0.000 0.567 196 S N 1.482 116.969 115.700 -0.356 0.000 2.595 196 S HA 0.708 5.171 4.470 -0.011 0.000 0.281 196 S C -1.281 173.422 174.600 0.172 0.000 1.117 196 S CA -0.926 57.231 58.200 -0.070 0.000 0.873 196 S CB 1.821 65.033 63.200 0.020 0.000 1.108 196 S HN 0.672 nan 8.310 nan 0.000 0.477 197 I N 1.339 122.085 120.570 0.294 0.000 2.530 197 I HA 0.623 4.787 4.170 -0.011 0.000 0.297 197 I C -1.914 174.365 176.117 0.270 0.000 1.011 197 I CA -0.855 60.628 61.300 0.305 0.000 1.107 197 I CB 1.664 39.773 38.000 0.183 0.000 1.285 197 I HN 0.870 nan 8.210 nan 0.000 0.436 198 N N 6.253 125.135 118.700 0.304 0.000 2.558 198 N HA 0.251 4.984 4.740 -0.011 0.000 0.285 198 N C -1.776 173.874 175.510 0.232 0.000 1.112 198 N CA -0.497 52.705 53.050 0.253 0.000 0.857 198 N CB 1.157 39.790 38.487 0.244 0.000 1.376 198 N HN 0.441 nan 8.380 nan 0.000 0.526 199 Y N 2.016 122.331 120.300 0.026 0.000 2.331 199 Y HA 0.560 5.103 4.550 -0.012 0.000 0.338 199 Y C -0.974 174.750 175.900 -0.294 0.000 0.992 199 Y CA -1.221 56.699 58.100 -0.300 0.000 1.121 199 Y CB 0.871 39.063 38.460 -0.447 0.000 1.184 199 Y HN 0.482 nan 8.280 nan 0.000 0.469 200 L N 7.366 128.028 121.223 -0.935 0.000 2.282 200 L HA 0.229 4.562 4.340 -0.011 0.000 0.287 200 L C 0.931 177.198 176.870 -1.006 0.000 1.075 200 L CA 0.364 54.763 54.840 -0.734 0.000 0.839 200 L CB -0.268 41.503 42.059 -0.479 0.000 1.219 200 L HN 0.822 nan 8.230 nan 0.000 0.434 201 H N 5.043 123.698 119.070 -0.691 0.000 2.389 201 H HA 0.008 4.557 4.556 -0.012 0.000 0.299 201 H C -0.117 174.960 175.328 -0.419 0.000 1.081 201 H CA 1.721 57.518 56.048 -0.418 0.000 1.345 201 H CB 0.258 29.837 29.762 -0.305 0.000 1.393 201 H HN 0.593 nan 8.280 nan 0.000 0.520 202 F N -2.874 116.841 119.950 -0.391 0.000 2.900 202 F HA 0.477 4.997 4.527 -0.011 0.000 0.321 202 F C 0.227 175.855 175.800 -0.287 0.000 1.160 202 F CA -0.404 57.385 58.000 -0.352 0.000 0.890 202 F CB 0.661 39.371 39.000 -0.483 0.000 1.334 202 F HN 0.269 nan 8.300 nan 0.000 0.459 203 G N 0.934 109.848 108.800 0.190 0.000 2.545 203 G HA2 0.147 4.100 3.960 -0.011 0.000 0.216 203 G HA3 0.147 4.100 3.960 -0.011 0.000 0.216 203 G C -1.175 173.742 174.900 0.028 0.000 1.314 203 G CA -0.306 44.861 45.100 0.111 0.000 0.906 203 G HN 0.912 nan 8.290 nan 0.000 0.563 204 E N 1.336 121.568 120.200 0.053 0.000 2.371 204 E HA 0.500 4.843 4.350 -0.011 0.000 0.257 204 E C -1.919 174.643 176.600 -0.063 0.000 1.134 204 E CA -1.490 54.951 56.400 0.068 0.000 0.919 204 E CB 0.100 29.922 29.700 0.203 0.000 1.025 204 E HN 0.305 nan 8.360 nan 0.000 0.438 205 P HA 0.080 nan 4.420 nan 0.000 0.271 205 P C -0.533 176.503 177.300 -0.440 0.000 1.244 205 P CA 0.056 62.898 63.100 -0.431 0.000 0.793 205 P CB 0.489 31.737 31.700 -0.753 0.000 0.984 206 K N 0.641 120.846 120.400 -0.325 0.000 2.463 206 K HA 0.443 4.756 4.320 -0.011 0.000 0.255 206 K C -1.059 175.421 176.600 -0.201 0.000 0.942 206 K CA -0.353 55.811 56.287 -0.205 0.000 0.814 206 K CB 0.857 33.324 32.500 -0.056 0.000 1.122 206 K HN 0.303 nan 8.250 nan 0.000 0.425 207 S N 2.784 118.208 115.700 -0.460 0.000 2.578 207 S HA 0.501 4.964 4.470 -0.011 0.000 0.283 207 S C -1.365 172.887 174.600 -0.581 0.000 1.195 207 S CA -0.569 57.344 58.200 -0.478 0.000 1.050 207 S CB 0.479 63.272 63.200 -0.678 0.000 1.012 207 S HN 0.459 nan 8.310 nan 0.000 0.511 208 W N 1.389 122.414 121.300 -0.458 0.000 2.819 208 W HA 0.597 5.250 4.660 -0.012 0.000 0.337 208 W C -1.124 175.177 176.519 -0.364 0.000 1.077 208 W CA -0.594 56.591 57.345 -0.266 0.000 1.226 208 W CB 0.839 30.278 29.460 -0.035 0.000 1.419 208 W HN 0.568 nan 8.180 nan 0.000 0.502 209 Y N 1.171 121.587 120.300 0.193 0.000 2.524 209 Y HA 0.677 5.220 4.550 -0.012 0.000 0.344 209 Y C 0.294 176.433 175.900 0.398 0.000 1.012 209 Y CA -1.036 57.249 58.100 0.308 0.000 1.068 209 Y CB 2.551 41.124 38.460 0.189 0.000 1.249 209 Y HN 0.239 nan 8.280 nan 0.000 0.468 210 S N 0.778 116.940 115.700 0.770 0.000 2.537 210 S HA 0.743 5.207 4.470 -0.011 0.000 0.270 210 S C -2.054 172.946 174.600 0.667 0.000 1.142 210 S CA -0.591 58.026 58.200 0.695 0.000 0.870 210 S CB 1.185 64.669 63.200 0.474 0.000 1.112 210 S HN 0.389 nan 8.310 nan 0.000 0.466 211 V N 5.046 125.297 119.914 0.560 0.000 2.495 211 V HA 0.514 4.627 4.120 -0.011 0.000 0.298 211 V C -2.372 173.883 176.094 0.269 0.000 1.031 211 V CA -2.081 60.431 62.300 0.354 0.000 0.871 211 V CB 1.739 33.665 31.823 0.170 0.000 0.988 211 V HN 0.742 nan 8.190 nan 0.000 0.432 212 P HA 0.110 nan 4.420 nan 0.000 0.262 212 P C -2.086 175.252 177.300 0.063 0.000 1.182 212 P CA -0.888 62.298 63.100 0.143 0.000 0.761 212 P CB 0.188 31.992 31.700 0.174 0.000 0.795 213 P HA -0.251 nan 4.420 nan 0.000 0.217 213 P C 1.311 178.434 177.300 -0.295 0.000 1.151 213 P CA 1.640 64.688 63.100 -0.086 0.000 0.849 213 P CB -0.334 31.357 31.700 -0.015 0.000 0.787 214 E N -1.781 118.258 120.200 -0.267 0.000 2.401 214 E HA -0.211 4.132 4.350 -0.011 0.000 0.199 214 E C 0.863 177.265 176.600 -0.331 0.000 1.023 214 E CA 1.078 57.317 56.400 -0.268 0.000 0.859 214 E CB -0.726 28.830 29.700 -0.240 0.000 0.780 214 E HN 0.440 nan 8.360 nan 0.000 0.523 215 H N -0.490 118.603 119.070 0.038 0.000 2.784 215 H HA 0.231 4.780 4.556 -0.011 0.000 0.273 215 H C 1.823 177.175 175.328 0.041 0.000 1.112 215 H CA 0.417 56.494 56.048 0.047 0.000 1.162 215 H CB 0.859 30.642 29.762 0.035 0.000 1.586 215 H HN 0.312 nan 8.280 nan 0.000 0.548 216 G N 1.799 110.686 108.800 0.145 0.000 2.469 216 G HA2 -0.263 3.690 3.960 -0.011 0.000 0.219 216 G HA3 -0.263 3.690 3.960 -0.011 0.000 0.219 216 G C 1.818 176.810 174.900 0.153 0.000 1.150 216 G CA 0.421 45.571 45.100 0.084 0.000 0.763 216 G HN 0.189 nan 8.290 nan 0.000 0.561 217 K N 0.365 120.944 120.400 0.299 0.000 2.147 217 K HA -0.009 4.304 4.320 -0.011 0.000 0.205 217 K C 2.588 179.227 176.600 0.066 0.000 1.049 217 K CA 0.646 57.059 56.287 0.209 0.000 0.936 217 K CB -0.250 32.366 32.500 0.194 0.000 0.722 217 K HN 0.297 nan 8.250 nan 0.000 0.446 218 R N 0.469 121.000 120.500 0.052 0.000 2.092 218 R HA -0.087 4.246 4.340 -0.011 0.000 0.231 218 R C 2.328 178.556 176.300 -0.120 0.000 1.119 218 R CA 0.758 56.850 56.100 -0.014 0.000 0.970 218 R CB -0.353 29.960 30.300 0.023 0.000 0.864 218 R HN 0.037 nan 8.270 nan 0.000 0.440 219 L N 1.617 122.726 121.223 -0.190 0.000 2.017 219 L HA -0.157 4.176 4.340 -0.011 0.000 0.208 219 L C 1.699 178.340 176.870 -0.382 0.000 1.073 219 L CA 1.839 56.453 54.840 -0.376 0.000 0.745 219 L CB -0.307 41.384 42.059 -0.613 0.000 0.894 219 L HN 0.131 nan 8.230 nan 0.000 0.432 220 E N -1.083 118.931 120.200 -0.310 0.000 2.085 220 E HA -0.279 4.064 4.350 -0.011 0.000 0.194 220 E C 2.361 178.887 176.600 -0.123 0.000 0.994 220 E CA 1.357 57.636 56.400 -0.201 0.000 0.801 220 E CB -0.248 29.430 29.700 -0.037 0.000 0.743 220 E HN 0.337 nan 8.360 nan 0.000 0.453 221 R N 0.742 121.174 120.500 -0.113 0.000 2.096 221 R HA -0.112 4.221 4.340 -0.011 0.000 0.235 221 R C 2.252 178.416 176.300 -0.227 0.000 1.127 221 R CA 1.162 57.193 56.100 -0.116 0.000 0.968 221 R CB -0.968 29.277 30.300 -0.092 0.000 0.861 221 R HN 0.283 nan 8.270 nan 0.000 0.440 222 L N 0.310 121.343 121.223 -0.318 0.000 2.044 222 L HA 0.276 4.609 4.340 -0.011 0.000 0.205 222 L C 2.645 179.132 176.870 -0.638 0.000 1.075 222 L CA 2.194 56.678 54.840 -0.593 0.000 0.747 222 L CB -0.896 40.853 42.059 -0.515 0.000 0.903 222 L HN 0.367 nan 8.230 nan 0.000 0.435 223 A N -0.430 122.245 122.820 -0.242 0.000 1.917 223 A HA -0.304 4.009 4.320 -0.011 0.000 0.219 223 A C 2.533 180.314 177.584 0.327 0.000 1.182 223 A CA 2.334 54.464 52.037 0.155 0.000 0.633 223 A CB -0.923 18.133 19.000 0.093 0.000 0.819 223 A HN 0.361 nan 8.150 nan 0.000 0.448 224 K N -0.369 120.134 120.400 0.172 0.000 2.097 224 K HA -0.058 4.255 4.320 -0.011 0.000 0.206 224 K C 2.124 178.716 176.600 -0.014 0.000 1.049 224 K CA 1.742 58.142 56.287 0.190 0.000 0.933 224 K CB -1.479 31.098 32.500 0.127 0.000 0.717 224 K HN 0.641 nan 8.250 nan 0.000 0.442 225 G N -0.299 108.371 108.800 -0.217 0.000 2.433 225 G HA2 -0.115 3.839 3.960 -0.011 0.000 0.216 225 G HA3 -0.115 3.839 3.960 -0.011 0.000 0.216 225 G C 1.376 176.119 174.900 -0.261 0.000 1.186 225 G CA 0.922 45.834 45.100 -0.312 0.000 0.779 225 G HN 0.513 nan 8.290 nan 0.000 0.543 226 F N 0.035 119.804 119.950 -0.302 0.000 2.293 226 F HA 0.248 4.769 4.527 -0.011 0.000 0.300 226 F C 0.907 176.242 175.800 -0.775 0.000 1.086 226 F CA -0.239 57.406 58.000 -0.592 0.000 1.375 226 F CB -0.446 38.041 39.000 -0.855 0.000 1.045 226 F HN 0.026 nan 8.300 nan 0.000 0.516 227 F N 0.666 120.655 119.950 0.065 0.000 2.542 227 F HA 0.334 4.854 4.527 -0.012 0.000 0.323 227 F C -1.641 174.016 175.800 -0.238 0.000 1.411 227 F CA -1.909 56.023 58.000 -0.113 0.000 1.124 227 F CB 0.178 39.051 39.000 -0.211 0.000 1.331 227 F HN -0.233 nan 8.300 nan 0.000 0.560 228 P HA -0.109 nan 4.420 nan 0.000 0.218 228 P C 1.763 179.022 177.300 -0.068 0.000 1.149 228 P CA 1.327 64.394 63.100 -0.054 0.000 0.817 228 P CB 0.307 31.982 31.700 -0.043 0.000 0.785 229 G N 0.262 109.027 108.800 -0.058 0.000 2.404 229 G HA2 -0.211 3.742 3.960 -0.011 0.000 0.215 229 G HA3 -0.211 3.742 3.960 -0.011 0.000 0.215 229 G C 1.780 176.619 174.900 -0.103 0.000 1.174 229 G CA 0.926 45.996 45.100 -0.049 0.000 0.780 229 G HN 0.208 nan 8.290 nan 0.000 0.537 230 S N 1.183 116.745 115.700 -0.229 0.000 2.365 230 S HA -0.111 4.352 4.470 -0.011 0.000 0.225 230 S C 2.778 177.128 174.600 -0.417 0.000 1.039 230 S CA 1.415 59.353 58.200 -0.436 0.000 1.033 230 S CB -0.458 62.138 63.200 -1.006 0.000 0.887 230 S HN 0.599 nan 8.310 nan 0.000 0.447 231 A N 1.048 123.610 122.820 -0.430 0.000 1.902 231 A HA -0.125 4.188 4.320 -0.011 0.000 0.217 231 A C 2.178 179.780 177.584 0.030 0.000 1.181 231 A CA 1.571 53.588 52.037 -0.034 0.000 0.623 231 A CB -0.876 18.158 19.000 0.056 0.000 0.818 231 A HN 0.424 nan 8.150 nan 0.000 0.443 232 Q N -0.923 118.871 119.800 -0.010 0.000 2.226 232 Q HA -0.102 4.231 4.340 -0.011 0.000 0.204 232 Q C 2.498 178.519 176.000 0.036 0.000 0.975 232 Q CA 1.593 57.407 55.803 0.017 0.000 0.866 232 Q CB -0.327 28.415 28.738 0.005 0.000 0.915 232 Q HN 0.963 nan 8.270 nan 0.000 0.440 233 S N -2.354 113.368 115.700 0.036 0.000 2.535 233 S HA 0.146 4.609 4.470 -0.011 0.000 0.214 233 S C 0.210 174.879 174.600 0.114 0.000 0.980 233 S CA 0.089 58.328 58.200 0.066 0.000 0.907 233 S CB 0.236 63.470 63.200 0.057 0.000 0.790 233 S HN 0.539 nan 8.310 nan 0.000 0.510 234 C N 0.761 120.143 119.300 0.137 0.000 2.891 234 C HA 0.495 4.948 4.460 -0.011 0.000 0.342 234 C C 1.058 176.158 174.990 0.182 0.000 1.126 234 C CA -0.531 58.595 59.018 0.180 0.000 1.322 234 C CB 1.013 28.906 27.740 0.254 0.000 1.763 234 C HN 0.581 nan 8.230 nan 0.000 0.491 235 E N 2.450 122.737 120.200 0.145 0.000 2.265 235 E HA -0.017 4.326 4.350 -0.011 0.000 0.196 235 E C 0.923 177.598 176.600 0.124 0.000 0.996 235 E CA 1.200 57.676 56.400 0.127 0.000 0.832 235 E CB 0.200 29.960 29.700 0.101 0.000 0.756 235 E HN 0.693 nan 8.360 nan 0.000 0.491 236 A N 0.527 123.410 122.820 0.104 0.000 3.410 236 A HA 0.217 4.530 4.320 -0.011 0.000 0.276 236 A C 0.406 177.910 177.584 -0.133 0.000 0.995 236 A CA -0.584 51.465 52.037 0.021 0.000 0.934 236 A CB -0.797 18.240 19.000 0.061 0.000 1.191 236 A HN 0.314 nan 8.150 nan 0.000 0.511 237 F N -0.879 118.940 119.950 -0.218 0.000 2.365 237 F HA 0.013 4.533 4.527 -0.012 0.000 0.300 237 F C 1.153 176.686 175.800 -0.445 0.000 1.090 237 F CA 0.896 58.534 58.000 -0.603 0.000 1.408 237 F CB -0.563 38.236 39.000 -0.334 0.000 1.060 237 F HN 0.282 nan 8.300 nan 0.000 0.534 238 L N 0.664 121.382 121.223 -0.842 0.000 2.187 238 L HA -0.143 4.190 4.340 -0.011 0.000 0.213 238 L C 2.490 179.318 176.870 -0.071 0.000 1.100 238 L CA 1.180 55.781 54.840 -0.398 0.000 0.765 238 L CB -0.659 41.258 42.059 -0.236 0.000 0.904 238 L HN 0.178 nan 8.230 nan 0.000 0.437 239 R N -0.889 119.567 120.500 -0.073 0.000 2.280 239 R HA -0.085 4.248 4.340 -0.011 0.000 0.207 239 R C 1.717 178.119 176.300 0.170 0.000 1.043 239 R CA 0.610 56.756 56.100 0.078 0.000 1.006 239 R CB -0.406 29.956 30.300 0.104 0.000 0.885 239 R HN 0.602 nan 8.270 nan 0.000 0.467 240 H N 1.028 120.143 119.070 0.075 0.000 2.545 240 H HA 0.031 4.580 4.556 -0.012 0.000 0.282 240 H C 0.192 175.537 175.328 0.030 0.000 1.020 240 H CA 0.006 56.089 56.048 0.059 0.000 1.243 240 H CB 0.070 29.875 29.762 0.072 0.000 1.377 240 H HN -0.008 nan 8.280 nan 0.000 0.581 241 K N -0.360 120.126 120.400 0.142 0.000 3.077 241 K HA -0.235 4.078 4.320 -0.011 0.000 0.264 241 K C 0.158 176.802 176.600 0.073 0.000 1.008 241 K CA 0.607 56.943 56.287 0.081 0.000 0.740 241 K CB -1.050 31.439 32.500 -0.019 0.000 1.273 241 K HN 0.465 nan 8.250 nan 0.000 0.477 242 M N -0.811 118.830 119.600 0.069 0.000 2.313 242 M HA 0.019 4.493 4.480 -0.011 0.000 0.273 242 M C -0.083 176.205 176.300 -0.020 0.000 1.049 242 M CA 0.334 55.627 55.300 -0.012 0.000 1.004 242 M CB 1.129 33.678 32.600 -0.085 0.000 1.461 242 M HN -0.018 nan 8.290 nan 0.000 0.514 243 T N 2.915 117.492 114.554 0.039 0.000 2.770 243 T HA 0.480 4.824 4.350 -0.011 0.000 0.297 243 T C -0.550 174.303 174.700 0.254 0.000 0.997 243 T CA -0.373 61.746 62.100 0.030 0.000 0.949 243 T CB 1.235 70.080 68.868 -0.038 0.000 0.941 243 T HN -0.037 nan 8.240 nan 0.000 0.457 244 L N 4.978 126.404 121.223 0.338 0.000 2.307 244 L HA 0.640 4.973 4.340 -0.011 0.000 0.284 244 L C -0.143 177.133 176.870 0.678 0.000 1.023 244 L CA -0.589 54.569 54.840 0.529 0.000 0.810 244 L CB 1.179 43.504 42.059 0.443 0.000 1.231 244 L HN 0.647 nan 8.230 nan 0.000 0.423 245 I N 1.742 122.755 120.570 0.738 0.000 2.512 245 I HA 0.206 4.369 4.170 -0.011 0.000 0.287 245 I C 0.374 176.556 176.117 0.108 0.000 1.069 245 I CA -0.469 61.061 61.300 0.383 0.000 1.056 245 I CB 2.413 40.513 38.000 0.166 0.000 1.229 245 I HN 0.662 nan 8.210 nan 0.000 0.429 246 S N 6.918 122.357 115.700 -0.436 0.000 2.585 246 S HA 0.347 4.810 4.470 -0.011 0.000 0.273 246 S C -1.496 172.610 174.600 -0.822 0.000 1.339 246 S CA -0.883 56.546 58.200 -1.285 0.000 1.028 246 S CB 1.018 63.417 63.200 -1.336 0.000 0.906 246 S HN 0.525 nan 8.310 nan 0.000 0.528 247 P HA -0.069 nan 4.420 nan 0.000 0.220 247 P C 1.551 178.575 177.300 -0.460 0.000 1.148 247 P CA 0.853 63.426 63.100 -0.878 0.000 0.803 247 P CB -0.066 31.204 31.700 -0.718 0.000 0.782 248 L N -1.520 119.495 121.223 -0.347 0.000 2.131 248 L HA -0.129 4.204 4.340 -0.011 0.000 0.210 248 L C 2.758 179.543 176.870 -0.142 0.000 1.092 248 L CA 1.194 55.932 54.840 -0.169 0.000 0.759 248 L CB -0.764 41.205 42.059 -0.149 0.000 0.903 248 L HN -0.058 nan 8.230 nan 0.000 0.435 249 M N -0.591 118.893 119.600 -0.193 0.000 2.175 249 M HA -0.150 4.324 4.480 -0.011 0.000 0.264 249 M C 2.322 178.644 176.300 0.036 0.000 1.063 249 M CA 1.662 56.926 55.300 -0.059 0.000 1.119 249 M CB -0.811 31.718 32.600 -0.118 0.000 1.377 249 M HN 0.247 nan 8.290 nan 0.000 0.415 250 L N -0.642 120.505 121.223 -0.126 0.000 2.056 250 L HA -0.223 4.110 4.340 -0.011 0.000 0.207 250 L C 2.595 179.506 176.870 0.067 0.000 1.078 250 L CA 1.153 55.940 54.840 -0.088 0.000 0.749 250 L CB -0.725 41.134 42.059 -0.334 0.000 0.901 250 L HN 0.300 nan 8.230 nan 0.000 0.433 251 K N 0.626 121.086 120.400 0.100 0.000 2.032 251 K HA -0.247 4.066 4.320 -0.011 0.000 0.209 251 K C 2.239 178.848 176.600 0.016 0.000 1.048 251 K CA 1.593 57.967 56.287 0.145 0.000 0.927 251 K CB -0.028 32.574 32.500 0.170 0.000 0.712 251 K HN 0.103 nan 8.250 nan 0.000 0.441 252 K N -0.478 119.889 120.400 -0.056 0.000 2.152 252 K HA -0.173 4.141 4.320 -0.011 0.000 0.206 252 K C 1.063 177.415 176.600 -0.413 0.000 1.048 252 K CA 1.581 57.723 56.287 -0.240 0.000 0.933 252 K CB 0.017 32.340 32.500 -0.295 0.000 0.721 252 K HN 0.205 nan 8.250 nan 0.000 0.447 253 Y N -0.931 119.371 120.300 0.004 0.000 2.555 253 Y HA 0.233 4.776 4.550 -0.011 0.000 0.259 253 Y C 0.982 176.864 175.900 -0.029 0.000 1.179 253 Y CA 0.116 58.212 58.100 -0.006 0.000 1.230 253 Y CB 1.303 39.769 38.460 0.009 0.000 1.146 253 Y HN 0.220 nan 8.280 nan 0.000 0.526 254 G N 0.790 109.625 108.800 0.059 0.000 2.147 254 G HA2 -0.247 3.706 3.960 -0.011 0.000 0.244 254 G HA3 -0.247 3.706 3.960 -0.011 0.000 0.244 254 G C -0.154 174.746 174.900 0.000 0.000 1.005 254 G CA -0.164 44.948 45.100 0.019 0.000 0.713 254 G HN 0.156 nan 8.290 nan 0.000 0.515 255 I N 1.017 121.606 120.570 0.032 0.000 2.416 255 I HA 0.285 4.448 4.170 -0.011 0.000 0.288 255 I C -1.900 174.271 176.117 0.090 0.000 1.051 255 I CA -2.826 58.474 61.300 0.001 0.000 1.375 255 I CB 0.474 38.447 38.000 -0.045 0.000 1.407 255 I HN -0.121 nan 8.210 nan 0.000 0.516 256 P HA 0.355 nan 4.420 nan 0.000 0.276 256 P C -0.884 176.533 177.300 0.196 0.000 1.230 256 P CA 0.059 63.155 63.100 -0.006 0.000 0.776 256 P CB 0.477 32.061 31.700 -0.192 0.000 0.888 257 F N -0.085 119.916 119.950 0.086 0.000 2.686 257 F HA 0.798 5.318 4.527 -0.012 0.000 0.311 257 F C -1.348 174.579 175.800 0.212 0.000 1.128 257 F CA -1.041 57.074 58.000 0.191 0.000 0.946 257 F CB 1.496 40.651 39.000 0.257 0.000 1.336 257 F HN 0.097 nan 8.300 nan 0.000 0.457 258 D N 0.269 120.856 120.400 0.310 0.000 2.566 258 D HA 0.555 5.188 4.640 -0.011 0.000 0.254 258 D C -1.696 174.874 176.300 0.450 0.000 1.090 258 D CA -0.518 53.587 54.000 0.175 0.000 1.034 258 D CB 2.627 43.499 40.800 0.120 0.000 1.434 258 D HN 0.794 nan 8.370 nan 0.000 0.509 259 K N -0.647 119.939 120.400 0.310 0.000 2.482 259 K HA 0.816 5.130 4.320 -0.011 0.000 0.257 259 K C -1.465 175.186 176.600 0.085 0.000 0.969 259 K CA -1.072 55.375 56.287 0.266 0.000 0.842 259 K CB 2.700 35.405 32.500 0.342 0.000 1.359 259 K HN 0.161 nan 8.250 nan 0.000 0.441 260 V N 0.257 120.165 119.914 -0.010 0.000 3.098 260 V HA 0.350 4.463 4.120 -0.011 0.000 0.294 260 V C -1.777 174.231 176.094 -0.144 0.000 1.351 260 V CA -0.282 61.963 62.300 -0.092 0.000 0.999 260 V CB 2.652 34.437 31.823 -0.064 0.000 1.104 260 V HN 0.955 nan 8.190 nan 0.000 0.438 261 T N 5.252 119.664 114.554 -0.237 0.000 2.771 261 T HA 0.424 4.767 4.350 -0.011 0.000 0.281 261 T C -0.654 173.956 174.700 -0.150 0.000 0.982 261 T CA -0.085 61.875 62.100 -0.234 0.000 0.978 261 T CB 1.221 69.855 68.868 -0.390 0.000 0.930 261 T HN 0.785 nan 8.240 nan 0.000 0.447 262 Q N 3.336 123.089 119.800 -0.078 0.000 2.278 262 Q HA 0.259 4.592 4.340 -0.011 0.000 0.257 262 Q C -0.464 175.443 176.000 -0.154 0.000 0.928 262 Q CA -0.634 55.106 55.803 -0.104 0.000 0.932 262 Q CB 0.776 29.512 28.738 -0.004 0.000 1.221 262 Q HN 0.564 nan 8.270 nan 0.000 0.434 263 E N 1.685 121.788 120.200 -0.161 0.000 2.239 263 E HA 0.453 4.796 4.350 -0.011 0.000 0.261 263 E C -0.704 175.776 176.600 -0.201 0.000 1.016 263 E CA -0.798 55.506 56.400 -0.159 0.000 0.882 263 E CB 1.004 30.639 29.700 -0.108 0.000 1.190 263 E HN 0.742 nan 8.360 nan 0.000 0.415 264 A N 0.073 122.785 122.820 -0.180 0.000 2.546 264 A HA 0.381 4.694 4.320 -0.011 0.000 0.243 264 A C 1.136 178.584 177.584 -0.226 0.000 1.063 264 A CA 0.958 52.859 52.037 -0.226 0.000 0.757 264 A CB -0.742 18.191 19.000 -0.112 0.000 0.991 264 A HN 0.838 nan 8.150 nan 0.000 0.503 265 G N 1.763 110.316 108.800 -0.411 0.000 2.157 265 G HA2 -0.169 3.784 3.960 -0.011 0.000 0.239 265 G HA3 -0.169 3.784 3.960 -0.011 0.000 0.239 265 G C -0.146 174.650 174.900 -0.173 0.000 0.982 265 G CA 0.403 45.377 45.100 -0.210 0.000 0.650 265 G HN 0.878 nan 8.290 nan 0.000 0.527 266 E N -0.695 119.287 120.200 -0.364 0.000 2.207 266 E HA 0.664 5.007 4.350 -0.011 0.000 0.270 266 E C -0.736 175.713 176.600 -0.252 0.000 0.927 266 E CA -0.914 55.357 56.400 -0.215 0.000 0.799 266 E CB 1.297 30.893 29.700 -0.174 0.000 1.172 266 E HN 0.124 nan 8.360 nan 0.000 0.404 267 F N 1.586 121.574 119.950 0.064 0.000 2.397 267 F HA 0.368 4.889 4.527 -0.011 0.000 0.331 267 F C 0.342 176.130 175.800 -0.020 0.000 1.090 267 F CA -0.709 57.377 58.000 0.145 0.000 1.065 267 F CB 0.920 40.106 39.000 0.309 0.000 1.184 267 F HN 0.126 nan 8.300 nan 0.000 0.499 268 M N 4.471 124.119 119.600 0.080 0.000 2.311 268 M HA 0.409 4.882 4.480 -0.011 0.000 0.325 268 M C -0.832 175.420 176.300 -0.079 0.000 1.061 268 M CA -0.688 54.481 55.300 -0.220 0.000 0.957 268 M CB 1.778 33.837 32.600 -0.902 0.000 1.646 268 M HN 0.278 nan 8.290 nan 0.000 0.434 269 I N 2.706 123.231 120.570 -0.075 0.000 2.359 269 I HA 0.380 4.544 4.170 -0.011 0.000 0.294 269 I C 0.702 176.607 176.117 -0.353 0.000 0.987 269 I CA -0.313 60.906 61.300 -0.135 0.000 1.225 269 I CB 1.441 39.353 38.000 -0.147 0.000 1.366 269 I HN 0.667 nan 8.210 nan 0.000 0.466 270 T N 3.366 117.691 114.554 -0.381 0.000 2.895 270 T HA 0.715 5.058 4.350 -0.011 0.000 0.283 270 T C -0.628 173.753 174.700 -0.531 0.000 1.014 270 T CA -0.417 61.458 62.100 -0.374 0.000 1.037 270 T CB 1.315 69.942 68.868 -0.402 0.000 1.006 270 T HN 0.161 nan 8.240 nan 0.000 0.468 271 F N 1.500 121.329 119.950 -0.201 0.000 2.523 271 F HA 0.552 5.072 4.527 -0.012 0.000 0.329 271 F C -2.169 173.301 175.800 -0.551 0.000 1.061 271 F CA -2.776 54.946 58.000 -0.463 0.000 0.967 271 F CB 1.350 40.211 39.000 -0.233 0.000 1.218 271 F HN 0.377 nan 8.300 nan 0.000 0.480 272 P HA -0.133 nan 4.420 nan 0.000 0.260 272 P C -0.409 176.709 177.300 -0.304 0.000 1.172 272 P CA 0.955 63.668 63.100 -0.645 0.000 0.760 272 P CB -0.114 30.813 31.700 -1.287 0.000 0.773 273 Y N 1.499 121.664 120.300 -0.224 0.000 4.668 273 Y HA -0.230 4.314 4.550 -0.010 0.000 0.234 273 Y C 0.805 176.644 175.900 -0.102 0.000 1.056 273 Y CA 1.393 59.431 58.100 -0.104 0.000 2.025 273 Y CB -1.749 36.794 38.460 0.139 0.000 1.613 273 Y HN 0.486 nan 8.280 nan 0.000 0.653 274 G N 1.111 109.855 108.800 -0.094 0.000 2.530 274 G HA2 0.320 4.273 3.960 -0.011 0.000 0.313 274 G HA3 0.320 4.273 3.960 -0.011 0.000 0.313 274 G C -0.541 174.412 174.900 0.088 0.000 0.971 274 G CA -0.321 44.797 45.100 0.030 0.000 1.237 274 G HN 0.344 nan 8.290 nan 0.000 0.446 275 Y N 3.703 124.029 120.300 0.043 0.000 2.632 275 Y HA 0.123 4.666 4.550 -0.011 0.000 0.329 275 Y C 1.431 177.608 175.900 0.462 0.000 1.174 275 Y CA 0.461 58.650 58.100 0.149 0.000 1.469 275 Y CB 0.411 38.927 38.460 0.093 0.000 1.242 275 Y HN 0.656 nan 8.280 nan 0.000 0.540 276 H N 1.186 120.483 119.070 0.378 0.000 2.928 276 H HA 0.938 5.487 4.556 -0.012 0.000 0.371 276 H C -1.474 173.770 175.328 -0.141 0.000 1.186 276 H CA -1.335 54.858 56.048 0.242 0.000 1.134 276 H CB 1.487 31.475 29.762 0.378 0.000 1.824 276 H HN 0.641 nan 8.280 nan 0.000 0.554 277 A N 0.223 122.730 122.820 -0.522 0.000 2.588 277 A HA 0.888 5.202 4.320 -0.011 0.000 0.290 277 A C -0.364 176.551 177.584 -1.116 0.000 1.136 277 A CA -0.293 51.182 52.037 -0.936 0.000 0.681 277 A CB 1.733 19.721 19.000 -1.687 0.000 1.282 277 A HN 1.458 nan 8.150 nan 0.000 0.421 278 G N -1.570 106.260 108.800 -1.616 0.000 2.323 278 G HA2 0.664 4.618 3.960 -0.011 0.000 0.291 278 G HA3 0.664 4.618 3.960 -0.011 0.000 0.291 278 G C -1.355 172.857 174.900 -1.147 0.000 1.278 278 G CA 0.202 44.463 45.100 -1.399 0.000 0.860 278 G HN 2.172 nan 8.290 nan 0.000 0.504 279 F N -1.233 118.183 119.950 -0.889 0.000 2.678 279 F HA 0.718 5.238 4.527 -0.012 0.000 0.308 279 F C -0.968 174.651 175.800 -0.302 0.000 1.118 279 F CA -1.585 56.002 58.000 -0.688 0.000 0.959 279 F CB 1.063 39.305 39.000 -1.262 0.000 1.305 279 F HN 0.387 nan 8.300 nan 0.000 0.443 280 N N 1.143 119.812 118.700 -0.052 0.000 2.518 280 N HA 0.197 4.930 4.740 -0.011 0.000 0.283 280 N C 0.439 176.198 175.510 0.414 0.000 1.119 280 N CA -0.446 52.663 53.050 0.098 0.000 0.983 280 N CB 1.026 39.529 38.487 0.026 0.000 1.139 280 N HN 0.850 nan 8.380 nan 0.000 0.465 281 H N 0.095 119.314 119.070 0.248 0.000 2.448 281 H HA 0.113 4.662 4.556 -0.012 0.000 0.292 281 H C 1.105 176.700 175.328 0.445 0.000 1.035 281 H CA 0.283 56.581 56.048 0.416 0.000 1.349 281 H CB 0.808 30.717 29.762 0.245 0.000 1.425 281 H HN 0.678 nan 8.280 nan 0.000 0.539 282 G N -0.055 109.028 108.800 0.471 0.000 2.500 282 G HA2 0.154 4.107 3.960 -0.011 0.000 0.299 282 G HA3 0.154 4.107 3.960 -0.011 0.000 0.299 282 G C -1.746 173.393 174.900 0.398 0.000 1.242 282 G CA -0.890 44.467 45.100 0.428 0.000 0.859 282 G HN 0.078 nan 8.290 nan 0.000 0.481 283 F N 3.067 123.182 119.950 0.275 0.000 2.533 283 F HA 0.488 5.008 4.527 -0.011 0.000 0.378 283 F C 0.289 176.249 175.800 0.266 0.000 1.070 283 F CA -0.698 57.491 58.000 0.314 0.000 1.172 283 F CB -0.125 39.063 39.000 0.314 0.000 1.085 283 F HN 0.709 nan 8.300 nan 0.000 0.552 284 N N 4.639 123.079 118.700 -0.433 0.000 2.972 284 N HA 0.500 5.233 4.740 -0.011 0.000 0.262 284 N C -1.913 173.067 175.510 -0.883 0.000 1.478 284 N CA -0.897 51.778 53.050 -0.624 0.000 0.841 284 N CB 1.521 39.819 38.487 -0.315 0.000 1.512 284 N HN 0.604 nan 8.380 nan 0.000 0.548 285 C N 0.249 118.868 119.300 -1.135 0.000 2.607 285 C HA 0.918 5.372 4.460 -0.011 0.000 0.350 285 C C -0.863 173.707 174.990 -0.700 0.000 1.101 285 C CA -0.104 58.247 59.018 -1.111 0.000 1.282 285 C CB -0.216 26.564 27.740 -1.600 0.000 1.825 285 C HN 0.978 nan 8.230 nan 0.000 0.460 286 A N 4.254 126.830 122.820 -0.407 0.000 2.330 286 A HA 0.893 5.206 4.320 -0.011 0.000 0.329 286 A C -0.897 176.738 177.584 0.085 0.000 1.135 286 A CA -0.401 51.552 52.037 -0.140 0.000 0.817 286 A CB 1.227 20.157 19.000 -0.117 0.000 1.269 286 A HN 0.931 nan 8.150 nan 0.000 0.469 287 E N 0.260 120.600 120.200 0.234 0.000 2.256 287 E HA 0.621 4.964 4.350 -0.011 0.000 0.268 287 E C -0.797 176.002 176.600 0.332 0.000 0.877 287 E CA -0.412 56.194 56.400 0.344 0.000 0.757 287 E CB 1.586 31.623 29.700 0.561 0.000 1.183 287 E HN 0.854 nan 8.360 nan 0.000 0.418 288 S N 2.255 118.156 115.700 0.335 0.000 2.671 288 S HA 0.781 5.244 4.470 -0.011 0.000 0.277 288 S C -0.675 174.029 174.600 0.173 0.000 1.165 288 S CA -0.677 57.685 58.200 0.270 0.000 0.822 288 S CB 2.149 65.510 63.200 0.269 0.000 1.150 288 S HN 0.468 nan 8.310 nan 0.000 0.479 289 T N -0.128 114.493 114.554 0.112 0.000 2.718 289 T HA 0.498 4.841 4.350 -0.011 0.000 0.306 289 T C -1.729 172.993 174.700 0.038 0.000 1.485 289 T CA -0.689 61.421 62.100 0.017 0.000 0.997 289 T CB 1.125 69.963 68.868 -0.050 0.000 1.504 289 T HN 0.812 nan 8.240 nan 0.000 0.497 290 N N 0.049 118.731 118.700 -0.030 0.000 2.476 290 N HA 0.854 5.587 4.740 -0.011 0.000 0.276 290 N C -0.952 174.543 175.510 -0.025 0.000 1.204 290 N CA -0.552 52.448 53.050 -0.083 0.000 0.974 290 N CB 0.973 39.360 38.487 -0.166 0.000 1.204 290 N HN 0.571 nan 8.380 nan 0.000 0.543 291 F N -2.411 117.406 119.950 -0.223 0.000 2.817 291 F HA 0.859 5.380 4.527 -0.011 0.000 0.317 291 F C -1.711 173.884 175.800 -0.341 0.000 1.168 291 F CA -1.314 56.521 58.000 -0.275 0.000 0.911 291 F CB 0.772 39.626 39.000 -0.243 0.000 1.337 291 F HN 0.480 nan 8.300 nan 0.000 0.464 292 A N 0.479 123.196 122.820 -0.172 0.000 2.469 292 A HA 0.933 5.246 4.320 -0.011 0.000 0.299 292 A C -0.645 176.867 177.584 -0.119 0.000 1.098 292 A CA -0.194 51.689 52.037 -0.257 0.000 0.737 292 A CB 1.522 20.278 19.000 -0.407 0.000 1.312 292 A HN 1.465 nan 8.150 nan 0.000 0.414 293 T N -2.068 112.480 114.554 -0.011 0.000 2.831 293 T HA 0.512 4.856 4.350 -0.011 0.000 0.287 293 T C 0.767 175.484 174.700 0.029 0.000 1.070 293 T CA -0.668 61.409 62.100 -0.038 0.000 1.010 293 T CB 1.185 70.008 68.868 -0.074 0.000 1.264 293 T HN 0.528 nan 8.240 nan 0.000 0.532 294 R N -0.360 120.085 120.500 -0.091 0.000 2.120 294 R HA 0.019 4.352 4.340 -0.011 0.000 0.234 294 R C 2.652 178.934 176.300 -0.030 0.000 1.123 294 R CA 1.289 57.285 56.100 -0.172 0.000 0.975 294 R CB -0.299 29.874 30.300 -0.211 0.000 0.866 294 R HN 0.589 nan 8.270 nan 0.000 0.446 295 R N -0.094 120.452 120.500 0.076 0.000 2.127 295 R HA -0.207 4.126 4.340 -0.011 0.000 0.238 295 R C 1.841 178.286 176.300 0.242 0.000 1.134 295 R CA 1.675 57.861 56.100 0.144 0.000 0.975 295 R CB -0.279 30.129 30.300 0.181 0.000 0.865 295 R HN 0.378 nan 8.270 nan 0.000 0.447 296 W N 0.946 122.310 121.300 0.108 0.000 2.425 296 W HA -0.100 4.554 4.660 -0.009 0.000 0.277 296 W C 1.291 177.827 176.519 0.029 0.000 1.231 296 W CA 1.039 58.431 57.345 0.078 0.000 1.248 296 W CB -0.160 29.305 29.460 0.009 0.000 1.117 296 W HN 0.036 nan 8.180 nan 0.000 0.568 297 I N 0.850 121.162 120.570 -0.431 0.000 2.194 297 I HA -0.348 3.816 4.170 -0.011 0.000 0.246 297 I C 2.387 178.087 176.117 -0.695 0.000 1.093 297 I CA 2.094 62.931 61.300 -0.771 0.000 1.355 297 I CB -0.660 37.128 38.000 -0.353 0.000 1.046 297 I HN -0.020 nan 8.210 nan 0.000 0.413 298 E N 0.385 120.337 120.200 -0.414 0.000 2.106 298 E HA -0.210 4.133 4.350 -0.011 0.000 0.192 298 E C 2.011 178.353 176.600 -0.430 0.000 0.984 298 E CA 1.562 57.732 56.400 -0.383 0.000 0.806 298 E CB -0.277 29.226 29.700 -0.328 0.000 0.750 298 E HN 0.484 nan 8.360 nan 0.000 0.458 299 Y N -0.426 119.612 120.300 -0.437 0.000 2.145 299 Y HA -0.075 4.468 4.550 -0.011 0.000 0.286 299 Y C 2.377 178.040 175.900 -0.394 0.000 1.145 299 Y CA 1.449 59.348 58.100 -0.336 0.000 1.148 299 Y CB -0.837 37.508 38.460 -0.190 0.000 0.981 299 Y HN 0.194 nan 8.280 nan 0.000 0.507 300 G N -0.045 108.335 108.800 -0.700 0.000 2.469 300 G HA2 -0.294 3.659 3.960 -0.011 0.000 0.219 300 G HA3 -0.294 3.659 3.960 -0.011 0.000 0.219 300 G C 1.620 176.366 174.900 -0.256 0.000 1.150 300 G CA 1.200 45.947 45.100 -0.589 0.000 0.763 300 G HN 0.322 nan 8.290 nan 0.000 0.561 301 K N -0.239 119.980 120.400 -0.303 0.000 2.209 301 K HA -0.017 4.297 4.320 -0.011 0.000 0.204 301 K C 2.417 179.036 176.600 0.032 0.000 1.048 301 K CA 1.083 57.330 56.287 -0.067 0.000 0.940 301 K CB 0.005 32.414 32.500 -0.151 0.000 0.729 301 K HN 0.354 nan 8.250 nan 0.000 0.451 302 Q N -0.504 119.258 119.800 -0.063 0.000 2.247 302 Q HA 0.220 4.553 4.340 -0.011 0.000 0.211 302 Q C -0.341 175.647 176.000 -0.021 0.000 0.861 302 Q CA -0.392 55.380 55.803 -0.051 0.000 0.949 302 Q CB 1.185 29.836 28.738 -0.145 0.000 1.115 302 Q HN 0.156 nan 8.270 nan 0.000 0.507 303 A N 1.068 123.901 122.820 0.023 0.000 2.511 303 A HA 0.249 4.562 4.320 -0.011 0.000 0.242 303 A C 0.109 177.745 177.584 0.086 0.000 1.069 303 A CA -0.074 52.011 52.037 0.079 0.000 0.763 303 A CB 0.387 19.471 19.000 0.141 0.000 1.001 303 A HN 0.083 nan 8.150 nan 0.000 0.498 304 V N 4.689 124.661 119.914 0.097 0.000 2.364 304 V HA 0.279 4.392 4.120 -0.011 0.000 0.272 304 V C 0.252 176.414 176.094 0.113 0.000 1.036 304 V CA -0.071 62.287 62.300 0.096 0.000 0.880 304 V CB 0.452 32.332 31.823 0.095 0.000 0.991 304 V HN 0.699 nan 8.190 nan 0.000 0.460 305 L N 3.933 125.221 121.223 0.108 0.000 2.344 305 L HA 0.500 4.833 4.340 -0.011 0.000 0.272 305 L C 0.521 177.462 176.870 0.118 0.000 1.035 305 L CA -0.514 54.396 54.840 0.117 0.000 0.807 305 L CB 1.603 43.733 42.059 0.118 0.000 1.237 305 L HN 0.746 nan 8.230 nan 0.000 0.442 306 C N 1.446 120.826 119.300 0.133 0.000 2.634 306 C HA 0.099 4.552 4.460 -0.011 0.000 0.418 306 C C 1.593 176.672 174.990 0.149 0.000 1.373 306 C CA -0.068 59.047 59.018 0.163 0.000 1.756 306 C CB -0.228 27.648 27.740 0.228 0.000 2.589 306 C HN 0.916 nan 8.230 nan 0.000 0.602 307 S N 2.652 118.442 115.700 0.149 0.000 2.568 307 S HA 0.073 4.537 4.470 -0.011 0.000 0.232 307 S C 0.853 175.524 174.600 0.118 0.000 0.975 307 S CA 0.265 58.536 58.200 0.119 0.000 0.949 307 S CB -0.558 62.704 63.200 0.103 0.000 0.829 307 S HN 1.215 nan 8.310 nan 0.000 0.479 308 C N 0.083 119.471 119.300 0.146 0.000 3.757 308 C HA 0.522 4.975 4.460 -0.011 0.000 0.358 308 C C 0.531 175.570 174.990 0.082 0.000 1.484 308 C CA -0.767 58.323 59.018 0.121 0.000 1.862 308 C CB -0.534 27.301 27.740 0.159 0.000 2.654 308 C HN 0.350 nan 8.230 nan 0.000 0.699 309 R N 2.750 123.302 120.500 0.087 0.000 2.445 309 R HA 0.471 4.804 4.340 -0.011 0.000 0.308 309 R C -0.235 176.099 176.300 0.057 0.000 0.961 309 R CA -0.334 55.794 56.100 0.047 0.000 0.862 309 R CB 1.525 31.840 30.300 0.024 0.000 1.144 309 R HN 0.494 nan 8.270 nan 0.000 0.447 310 K N 1.637 122.064 120.400 0.044 0.000 2.180 310 K HA 0.063 4.376 4.320 -0.011 0.000 0.251 310 K C -0.396 176.231 176.600 0.046 0.000 1.014 310 K CA -0.321 55.993 56.287 0.046 0.000 0.913 310 K CB 0.501 33.024 32.500 0.038 0.000 1.008 310 K HN 0.572 nan 8.250 nan 0.000 0.490 311 D N -0.879 119.550 120.400 0.049 0.000 3.076 311 D HA -0.127 4.506 4.640 -0.011 0.000 0.218 311 D C -0.386 175.952 176.300 0.063 0.000 1.156 311 D CA 1.067 55.099 54.000 0.052 0.000 0.921 311 D CB -0.563 40.263 40.800 0.044 0.000 1.113 311 D HN 0.442 nan 8.370 nan 0.000 0.418 312 M N 0.407 120.051 119.600 0.073 0.000 2.249 312 M HA 0.224 4.697 4.480 -0.011 0.000 0.351 312 M C 0.625 176.979 176.300 0.090 0.000 1.180 312 M CA -0.531 54.822 55.300 0.089 0.000 1.127 312 M CB 1.397 34.061 32.600 0.107 0.000 1.546 312 M HN -0.290 nan 8.290 nan 0.000 0.461 313 V N 3.996 123.966 119.914 0.094 0.000 2.446 313 V HA 0.108 4.221 4.120 -0.011 0.000 0.276 313 V C 0.399 176.561 176.094 0.113 0.000 1.030 313 V CA 0.019 62.375 62.300 0.093 0.000 1.033 313 V CB -0.144 31.728 31.823 0.082 0.000 0.993 313 V HN 0.693 nan 8.190 nan 0.000 0.477 314 K N 5.915 126.384 120.400 0.116 0.000 2.426 314 K HA 0.611 4.924 4.320 -0.011 0.000 0.254 314 K C -1.201 175.492 176.600 0.155 0.000 0.936 314 K CA -0.671 55.699 56.287 0.138 0.000 0.801 314 K CB 1.472 34.046 32.500 0.124 0.000 1.139 314 K HN 0.590 nan 8.250 nan 0.000 0.424 315 I N 2.636 123.327 120.570 0.201 0.000 2.354 315 I HA 0.101 4.265 4.170 -0.011 0.000 0.292 315 I C 0.208 176.493 176.117 0.281 0.000 0.989 315 I CA -0.652 60.797 61.300 0.249 0.000 1.188 315 I CB 1.934 40.123 38.000 0.316 0.000 1.342 315 I HN 0.593 nan 8.210 nan 0.000 0.457 316 S N 6.283 122.142 115.700 0.265 0.000 2.515 316 S HA 0.098 4.561 4.470 -0.011 0.000 0.285 316 S C 1.116 175.941 174.600 0.375 0.000 1.265 316 S CA -0.400 57.970 58.200 0.284 0.000 1.079 316 S CB 0.366 63.698 63.200 0.220 0.000 0.877 316 S HN 0.478 nan 8.310 nan 0.000 0.493 317 M N 3.392 123.226 119.600 0.389 0.000 2.556 317 M HA 0.047 4.520 4.480 -0.011 0.000 0.245 317 M C 1.658 178.100 176.300 0.236 0.000 1.128 317 M CA 0.363 55.862 55.300 0.332 0.000 1.069 317 M CB -1.099 31.572 32.600 0.119 0.000 1.469 317 M HN 0.691 nan 8.290 nan 0.000 0.494 318 D N 0.285 120.902 120.400 0.361 0.000 2.116 318 D HA -0.171 4.462 4.640 -0.011 0.000 0.193 318 D C 1.968 178.368 176.300 0.167 0.000 0.998 318 D CA 1.376 55.614 54.000 0.396 0.000 0.836 318 D CB 0.325 41.371 40.800 0.410 0.000 0.951 318 D HN 0.187 nan 8.370 nan 0.000 0.449 319 V N 0.024 119.972 119.914 0.056 0.000 2.407 319 V HA -0.237 3.876 4.120 -0.011 0.000 0.248 319 V C 2.085 178.089 176.094 -0.150 0.000 1.055 319 V CA 1.505 63.727 62.300 -0.131 0.000 1.049 319 V CB -0.535 31.130 31.823 -0.263 0.000 0.662 319 V HN 0.127 nan 8.190 nan 0.000 0.455 320 F N -0.519 119.482 119.950 0.084 0.000 2.186 320 F HA -0.093 4.425 4.527 -0.014 0.000 0.299 320 F C 2.295 178.142 175.800 0.078 0.000 1.090 320 F CA 1.844 59.953 58.000 0.181 0.000 1.307 320 F CB -0.515 38.583 39.000 0.163 0.000 1.019 320 F HN 0.035 nan 8.300 nan 0.000 0.489 321 V N 0.044 119.990 119.914 0.053 0.000 2.379 321 V HA -0.243 3.870 4.120 -0.011 0.000 0.245 321 V C 2.417 178.522 176.094 0.018 0.000 1.044 321 V CA 1.812 64.070 62.300 -0.071 0.000 1.036 321 V CB -0.662 30.902 31.823 -0.432 0.000 0.664 321 V HN 0.228 nan 8.190 nan 0.000 0.453 322 R N 0.395 120.841 120.500 -0.091 0.000 2.073 322 R HA -0.217 4.116 4.340 -0.011 0.000 0.234 322 R C 2.431 178.584 176.300 -0.245 0.000 1.134 322 R CA 2.134 58.032 56.100 -0.338 0.000 0.952 322 R CB -0.212 29.771 30.300 -0.528 0.000 0.850 322 R HN 0.489 nan 8.270 nan 0.000 0.433 323 K N -0.799 119.438 120.400 -0.272 0.000 2.031 323 K HA -0.097 4.216 4.320 -0.011 0.000 0.205 323 K C 1.454 177.749 176.600 -0.507 0.000 1.049 323 K CA 1.537 57.533 56.287 -0.485 0.000 0.939 323 K CB 0.015 32.063 32.500 -0.754 0.000 0.717 323 K HN 0.157 nan 8.250 nan 0.000 0.438 324 F N 0.061 120.013 119.950 0.003 0.000 2.717 324 F HA 0.198 4.718 4.527 -0.012 0.000 0.295 324 F C 0.588 176.385 175.800 -0.006 0.000 1.117 324 F CA -0.133 57.877 58.000 0.015 0.000 1.361 324 F CB 0.683 39.717 39.000 0.057 0.000 1.112 324 F HN -0.081 nan 8.300 nan 0.000 0.594 325 Q N 0.978 120.848 119.800 0.117 0.000 2.506 325 Q HA 0.163 4.496 4.340 -0.011 0.000 0.380 325 Q C -1.971 174.069 176.000 0.067 0.000 0.867 325 Q CA -1.459 54.385 55.803 0.068 0.000 1.093 325 Q CB 0.743 29.495 28.738 0.023 0.000 1.388 325 Q HN 0.050 nan 8.270 nan 0.000 0.400 326 P HA -0.255 nan 4.420 nan 0.000 0.218 326 P C 1.091 178.448 177.300 0.096 0.000 1.148 326 P CA 1.483 64.608 63.100 0.043 0.000 0.822 326 P CB 0.345 32.036 31.700 -0.014 0.000 0.784 327 E N 1.068 121.310 120.200 0.071 0.000 2.274 327 E HA -0.150 4.194 4.350 -0.011 0.000 0.194 327 E C 1.687 178.340 176.600 0.087 0.000 0.996 327 E CA 0.919 57.361 56.400 0.069 0.000 0.840 327 E CB -0.677 29.049 29.700 0.042 0.000 0.772 327 E HN 0.320 nan 8.360 nan 0.000 0.491 328 R N -0.826 119.734 120.500 0.102 0.000 2.312 328 R HA 0.097 4.431 4.340 -0.011 0.000 0.205 328 R C 1.795 178.205 176.300 0.183 0.000 0.904 328 R CA 0.184 56.350 56.100 0.110 0.000 1.052 328 R CB -0.335 30.006 30.300 0.069 0.000 1.014 328 R HN 0.091 nan 8.270 nan 0.000 0.503 329 Y N 2.870 123.233 120.300 0.104 0.000 2.040 329 Y HA -0.395 4.148 4.550 -0.012 0.000 0.275 329 Y C 2.709 178.746 175.900 0.228 0.000 1.171 329 Y CA 2.779 60.988 58.100 0.182 0.000 1.123 329 Y CB -0.393 38.137 38.460 0.115 0.000 0.963 329 Y HN 0.022 nan 8.280 nan 0.000 0.493 330 K N 0.319 120.739 120.400 0.034 0.000 2.057 330 K HA -0.126 4.187 4.320 -0.011 0.000 0.207 330 K C 2.069 178.628 176.600 -0.068 0.000 1.049 330 K CA 1.525 57.772 56.287 -0.066 0.000 0.931 330 K CB -1.456 31.067 32.500 0.039 0.000 0.714 330 K HN 0.493 nan 8.250 nan 0.000 0.440 331 L N -0.980 120.248 121.223 0.009 0.000 1.989 331 L HA -0.076 4.257 4.340 -0.011 0.000 0.211 331 L C 2.476 179.358 176.870 0.019 0.000 1.071 331 L CA 2.614 57.464 54.840 0.016 0.000 0.749 331 L CB -0.589 41.499 42.059 0.050 0.000 0.890 331 L HN 0.710 nan 8.230 nan 0.000 0.431 332 W N 0.547 121.773 121.300 -0.124 0.000 2.335 332 W HA -0.246 4.414 4.660 0.000 0.000 0.311 332 W C 2.415 178.830 176.519 -0.175 0.000 1.213 332 W CA 1.842 59.109 57.345 -0.130 0.000 1.274 332 W CB -0.176 29.222 29.460 -0.103 0.000 1.148 332 W HN -0.037 nan 8.180 nan 0.000 0.498 333 K N 0.473 120.651 120.400 -0.369 0.000 2.057 333 K HA -0.081 4.232 4.320 -0.011 0.000 0.207 333 K C 1.986 178.352 176.600 -0.391 0.000 1.049 333 K CA 1.692 57.645 56.287 -0.556 0.000 0.931 333 K CB -1.353 30.841 32.500 -0.509 0.000 0.714 333 K HN 0.215 nan 8.250 nan 0.000 0.440 334 A N -0.034 122.636 122.820 -0.250 0.000 2.261 334 A HA 0.237 4.550 4.320 -0.011 0.000 0.208 334 A C 1.086 178.565 177.584 -0.175 0.000 1.223 334 A CA 0.951 52.883 52.037 -0.175 0.000 0.833 334 A CB -0.655 18.279 19.000 -0.109 0.000 0.830 334 A HN 0.387 nan 8.150 nan 0.000 0.483 335 G N -2.647 106.004 108.800 -0.249 0.000 2.198 335 G HA2 -0.118 3.835 3.960 -0.011 0.000 0.260 335 G HA3 -0.118 3.835 3.960 -0.011 0.000 0.260 335 G C 0.663 175.491 174.900 -0.120 0.000 1.025 335 G CA 1.072 46.043 45.100 -0.216 0.000 0.769 335 G HN 1.408 nan 8.290 nan 0.000 0.507 336 K N -0.356 119.993 120.400 -0.085 0.000 2.387 336 K HA 0.463 4.776 4.320 -0.011 0.000 0.203 336 K C 0.555 177.154 176.600 -0.002 0.000 1.030 336 K CA 0.679 56.943 56.287 -0.039 0.000 1.099 336 K CB 0.317 32.796 32.500 -0.035 0.000 0.863 336 K HN 0.412 nan 8.250 nan 0.000 0.529 337 D N 1.309 121.731 120.400 0.036 0.000 2.374 337 D HA 0.072 4.706 4.640 -0.011 0.000 0.240 337 D C -0.341 175.984 176.300 0.042 0.000 1.229 337 D CA -0.289 53.760 54.000 0.081 0.000 0.895 337 D CB 0.391 41.317 40.800 0.210 0.000 1.046 337 D HN 0.169 nan 8.370 nan 0.000 0.498 338 N N 2.181 120.885 118.700 0.008 0.000 2.314 338 N HA -0.007 4.726 4.740 -0.011 0.000 0.200 338 N C -0.258 175.230 175.510 -0.036 0.000 1.135 338 N CA 0.075 53.116 53.050 -0.015 0.000 0.835 338 N CB 0.305 38.782 38.487 -0.018 0.000 0.989 338 N HN 0.342 nan 8.380 nan 0.000 0.478 339 T N 0.757 115.287 114.554 -0.041 0.000 2.905 339 T HA 0.068 4.411 4.350 -0.011 0.000 0.299 339 T C 0.542 175.174 174.700 -0.114 0.000 1.024 339 T CA 0.135 62.188 62.100 -0.077 0.000 1.151 339 T CB 1.212 70.025 68.868 -0.091 0.000 0.987 339 T HN -0.198 nan 8.240 nan 0.000 0.535 340 V N 5.213 125.052 119.914 -0.125 0.000 2.398 340 V HA 0.324 4.437 4.120 -0.011 0.000 0.286 340 V C 0.565 176.523 176.094 -0.227 0.000 1.026 340 V CA -0.846 61.359 62.300 -0.159 0.000 0.868 340 V CB 1.214 32.968 31.823 -0.115 0.000 0.982 340 V HN 0.776 nan 8.190 nan 0.000 0.443 341 I N 4.094 124.458 120.570 -0.343 0.000 2.533 341 I HA 0.098 4.261 4.170 -0.011 0.000 0.284 341 I C 0.311 176.138 176.117 -0.483 0.000 1.109 341 I CA 0.279 61.279 61.300 -0.500 0.000 1.412 341 I CB 0.489 37.992 38.000 -0.829 0.000 1.396 341 I HN 0.599 nan 8.210 nan 0.000 0.543 342 D N 6.513 126.717 120.400 -0.326 0.000 2.347 342 D HA 0.086 4.719 4.640 -0.011 0.000 0.235 342 D C 1.067 177.272 176.300 -0.158 0.000 1.149 342 D CA -0.159 53.711 54.000 -0.216 0.000 0.850 342 D CB 0.617 41.360 40.800 -0.095 0.000 1.061 342 D HN 0.408 nan 8.370 nan 0.000 0.487 343 H N 1.978 121.077 119.070 0.050 0.000 2.521 343 H HA -0.071 4.478 4.556 -0.011 0.000 0.286 343 H C 1.703 177.120 175.328 0.147 0.000 1.034 343 H CA 1.535 57.671 56.048 0.148 0.000 1.278 343 H CB 0.033 29.876 29.762 0.136 0.000 1.386 343 H HN 0.505 nan 8.280 nan 0.000 0.567 344 T N -1.428 113.227 114.554 0.169 0.000 3.043 344 T HA 0.005 4.348 4.350 -0.011 0.000 0.263 344 T C 1.003 175.864 174.700 0.269 0.000 1.094 344 T CA -0.186 61.992 62.100 0.130 0.000 1.127 344 T CB -0.337 68.560 68.868 0.048 0.000 0.905 344 T HN -0.133 nan 8.240 nan 0.000 0.490 345 L N 4.358 125.687 121.223 0.176 0.000 2.462 345 L HA 0.338 4.671 4.340 -0.011 0.000 0.272 345 L C -1.832 175.056 176.870 0.031 0.000 1.166 345 L CA -2.094 52.808 54.840 0.103 0.000 0.880 345 L CB 0.306 42.384 42.059 0.032 0.000 1.142 345 L HN 0.157 nan 8.230 nan 0.000 0.473 346 P HA 0.046 nan 4.420 nan 0.000 0.274 346 P C -0.221 176.987 177.300 -0.154 0.000 1.256 346 P CA -0.531 62.387 63.100 -0.302 0.000 0.795 346 P CB 0.473 32.096 31.700 -0.128 0.000 1.038 347 T N 0.922 115.393 114.554 -0.138 0.000 2.898 347 T HA 0.144 4.487 4.350 -0.011 0.000 0.301 347 T C -1.417 173.270 174.700 -0.022 0.000 1.049 347 T CA -1.467 60.612 62.100 -0.035 0.000 1.095 347 T CB -0.340 68.533 68.868 0.008 0.000 0.976 347 T HN 0.241 nan 8.240 nan 0.000 0.539 348 P HA -0.087 nan 4.420 nan 0.000 0.217 348 P C 0.964 178.264 177.300 0.000 0.000 1.148 348 P CA 1.114 64.212 63.100 -0.004 0.000 0.828 348 P CB 0.125 31.824 31.700 -0.001 0.000 0.783 349 E N -0.561 119.637 120.200 -0.002 0.000 2.265 349 E HA -0.100 4.243 4.350 -0.011 0.000 0.196 349 E C 1.962 178.590 176.600 0.048 0.000 0.996 349 E CA 1.146 57.550 56.400 0.006 0.000 0.832 349 E CB -0.784 28.912 29.700 -0.007 0.000 0.756 349 E HN 0.220 nan 8.360 nan 0.000 0.491 350 A N 0.802 123.664 122.820 0.070 0.000 2.168 350 A HA 0.133 4.446 4.320 -0.011 0.000 0.215 350 A C 2.248 179.909 177.584 0.128 0.000 1.152 350 A CA 0.958 53.099 52.037 0.173 0.000 0.716 350 A CB -0.479 18.572 19.000 0.086 0.000 0.794 350 A HN 0.278 nan 8.150 nan 0.000 0.465 351 A N 0.363 123.203 122.820 0.034 0.000 1.896 351 A HA -0.334 3.979 4.320 -0.011 0.000 0.220 351 A C 1.896 179.454 177.584 -0.044 0.000 1.206 351 A CA 2.141 54.177 52.037 -0.001 0.000 0.647 351 A CB -0.810 18.179 19.000 -0.018 0.000 0.828 351 A HN 0.647 nan 8.150 nan 0.000 0.455 352 E N -1.380 118.732 120.200 -0.147 0.000 2.164 352 E HA -0.263 4.080 4.350 -0.011 0.000 0.206 352 E C 1.397 177.780 176.600 -0.361 0.000 1.032 352 E CA 2.023 58.217 56.400 -0.344 0.000 0.832 352 E CB -0.252 29.065 29.700 -0.638 0.000 0.742 352 E HN 0.763 nan 8.360 nan 0.000 0.460 353 F N -0.657 119.307 119.950 0.024 0.000 2.776 353 F HA 0.105 4.625 4.527 -0.012 0.000 0.300 353 F C 0.594 176.415 175.800 0.035 0.000 1.116 353 F CA -0.178 57.854 58.000 0.053 0.000 1.375 353 F CB 0.585 39.644 39.000 0.099 0.000 1.109 353 F HN -0.050 nan 8.300 nan 0.000 0.585 354 L N 1.668 122.978 121.223 0.144 0.000 2.828 354 L HA 0.374 4.707 4.340 -0.011 0.000 0.233 354 L C 0.622 177.522 176.870 0.049 0.000 1.250 354 L CA -0.045 54.848 54.840 0.089 0.000 1.125 354 L CB -1.266 40.832 42.059 0.066 0.000 1.432 354 L HN 0.216 nan 8.230 nan 0.000 0.444 355 K N 0.000 120.430 120.400 0.049 0.000 2.780 355 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 355 K CA 0.000 56.302 56.287 0.026 0.000 0.838 355 K CB 0.000 32.514 32.500 0.024 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543