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 1kcf_1_A DATA FIRST_RESID 3 DATA SEQUENCE TVKLSFLQHI CKLTGLSRSG RKDELLRRIV DSPIYPTSRV LGIDLGIKNF DATA SEQUENCE SYCFASQNED SKVIIHNWSV ENLTEKNGLD IQWTEDFQPS SMADLSIQLF DATA SEQUENCE NTLHEKFNPH VILMERQRYR SGIATIPEWT LRVNMLESML YALHYAEKRN DATA SEQUENCE XXXXXXXYPF LLSLSPKSTY SYWASVLNXX XXXXXKKSRV QMVKELIDGQ DATA SEQUENCE KILFENEEAL YKWNNGSRVE FKKDDMADSA LIASGWMRWQ AQLKHYRNFC DATA SEQUENCE KQFL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.631 174.700 -0.116 0.000 1.109 3 T CA 0.000 62.071 62.100 -0.048 0.000 1.349 3 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 4 V N -0.021 119.767 119.914 -0.209 0.000 6.078 4 V HA -0.223 3.899 4.120 0.003 0.000 0.301 4 V C 0.611 176.603 176.094 -0.169 0.000 0.571 4 V CA 0.993 63.064 62.300 -0.381 0.000 0.625 4 V CB -2.357 29.090 31.823 -0.627 0.000 0.271 4 V HN 0.870 nan 8.190 nan 0.000 0.788 5 K N 0.376 120.740 120.400 -0.060 0.000 2.319 5 K HA 0.313 4.635 4.320 0.003 0.000 0.265 5 K C 1.008 177.614 176.600 0.011 0.000 1.000 5 K CA -0.285 55.993 56.287 -0.015 0.000 0.943 5 K CB 0.944 33.450 32.500 0.010 0.000 0.950 5 K HN 0.250 nan 8.250 nan 0.000 0.485 6 L N 2.667 123.887 121.223 -0.006 0.000 2.056 6 L HA -0.209 4.132 4.340 0.003 0.000 0.207 6 L C 2.190 179.067 176.870 0.011 0.000 1.078 6 L CA 1.924 56.757 54.840 -0.012 0.000 0.749 6 L CB -0.573 41.475 42.059 -0.018 0.000 0.901 6 L HN 0.840 nan 8.230 nan 0.000 0.433 7 S N -1.071 114.650 115.700 0.035 0.000 2.383 7 S HA -0.267 4.205 4.470 0.003 0.000 0.229 7 S C 2.017 176.686 174.600 0.113 0.000 1.030 7 S CA 1.400 59.632 58.200 0.053 0.000 1.002 7 S CB -1.289 61.938 63.200 0.045 0.000 0.829 7 S HN 0.463 nan 8.310 nan 0.000 0.467 8 F N 2.435 122.370 119.950 -0.024 0.000 2.206 8 F HA 0.228 4.757 4.527 0.002 0.000 0.298 8 F C 1.855 177.662 175.800 0.011 0.000 1.090 8 F CA 0.487 58.492 58.000 0.007 0.000 1.323 8 F CB -0.471 38.529 39.000 -0.000 0.000 1.028 8 F HN 0.129 nan 8.300 nan 0.000 0.492 9 L N -0.199 120.950 121.223 -0.123 0.000 2.093 9 L HA -0.224 4.118 4.340 0.003 0.000 0.208 9 L C 2.423 179.160 176.870 -0.222 0.000 1.085 9 L CA 1.334 56.032 54.840 -0.237 0.000 0.755 9 L CB -0.789 41.193 42.059 -0.128 0.000 0.904 9 L HN 0.194 nan 8.230 nan 0.000 0.435 10 Q N -1.098 118.629 119.800 -0.120 0.000 2.119 10 Q HA -0.253 4.089 4.340 0.003 0.000 0.201 10 Q C 2.063 177.992 176.000 -0.119 0.000 0.972 10 Q CA 1.575 57.318 55.803 -0.102 0.000 0.847 10 Q CB -0.280 28.433 28.738 -0.041 0.000 0.903 10 Q HN 0.513 nan 8.270 nan 0.000 0.433 11 H N 0.989 119.937 119.070 -0.204 0.000 2.357 11 H HA -0.044 4.513 4.556 0.002 0.000 0.301 11 H C 1.776 176.909 175.328 -0.326 0.000 1.082 11 H CA 1.542 57.468 56.048 -0.203 0.000 1.342 11 H CB -0.093 29.591 29.762 -0.131 0.000 1.389 11 H HN 0.138 nan 8.280 nan 0.000 0.511 12 I N -0.665 119.559 120.570 -0.577 0.000 2.226 12 I HA -0.346 3.826 4.170 0.003 0.000 0.245 12 I C 2.388 178.169 176.117 -0.560 0.000 1.100 12 I CA 1.026 61.858 61.300 -0.780 0.000 1.374 12 I CB -0.414 37.047 38.000 -0.898 0.000 1.057 12 I HN 0.408 nan 8.210 nan 0.000 0.413 13 C N 0.625 119.679 119.300 -0.410 0.000 2.425 13 C HA -0.183 4.279 4.460 0.003 0.000 0.277 13 C C 2.855 177.609 174.990 -0.392 0.000 1.280 13 C CA 1.023 59.834 59.018 -0.345 0.000 1.744 13 C CB -0.922 26.670 27.740 -0.247 0.000 1.989 13 C HN 0.465 nan 8.230 nan 0.000 0.491 14 K N 0.509 120.702 120.400 -0.345 0.000 2.148 14 K HA -0.038 4.284 4.320 0.003 0.000 0.204 14 K C 1.692 178.119 176.600 -0.288 0.000 1.050 14 K CA 1.136 57.249 56.287 -0.290 0.000 0.942 14 K CB -0.151 32.240 32.500 -0.180 0.000 0.724 14 K HN 0.469 nan 8.250 nan 0.000 0.446 15 L N 0.721 121.731 121.223 -0.356 0.000 2.478 15 L HA -0.017 4.324 4.340 0.003 0.000 0.223 15 L C 1.478 178.186 176.870 -0.270 0.000 1.140 15 L CA 1.100 55.839 54.840 -0.168 0.000 0.842 15 L CB -0.026 41.873 42.059 -0.265 0.000 0.953 15 L HN 0.342 nan 8.230 nan 0.000 0.452 16 T N -4.943 109.281 114.554 -0.550 0.000 3.132 16 T HA 0.294 4.645 4.350 0.003 0.000 0.274 16 T C 1.249 175.210 174.700 -1.232 0.000 1.011 16 T CA 0.262 61.992 62.100 -0.616 0.000 0.899 16 T CB 0.780 69.453 68.868 -0.325 0.000 1.089 16 T HN 0.291 nan 8.240 nan 0.000 0.543 17 G N 1.646 109.315 108.800 -1.885 0.000 2.225 17 G HA2 -0.222 3.740 3.960 0.003 0.000 0.267 17 G HA3 -0.222 3.740 3.960 0.003 0.000 0.267 17 G C -0.112 174.212 174.900 -0.961 0.000 1.024 17 G CA 0.473 44.252 45.100 -2.202 0.000 0.784 17 G HN 0.649 nan 8.290 nan 0.000 0.507 18 L N -0.235 120.623 121.223 -0.609 0.000 2.365 18 L HA 0.671 5.013 4.340 0.003 0.000 0.267 18 L C 1.227 177.945 176.870 -0.253 0.000 1.033 18 L CA -0.739 53.900 54.840 -0.335 0.000 0.802 18 L CB 1.610 43.515 42.059 -0.255 0.000 1.267 18 L HN 0.193 nan 8.230 nan 0.000 0.457 19 S N -0.009 115.595 115.700 -0.160 0.000 2.533 19 S HA 0.127 4.599 4.470 0.003 0.000 0.282 19 S C 0.814 175.345 174.600 -0.114 0.000 1.304 19 S CA -0.253 57.878 58.200 -0.115 0.000 1.063 19 S CB 0.312 63.469 63.200 -0.072 0.000 0.881 19 S HN 0.560 nan 8.310 nan 0.000 0.493 20 R N 2.180 122.621 120.500 -0.099 0.000 2.359 20 R HA 0.111 4.452 4.340 0.003 0.000 0.231 20 R C 0.339 176.603 176.300 -0.061 0.000 0.913 20 R CA -0.015 56.031 56.100 -0.089 0.000 1.075 20 R CB 0.138 30.390 30.300 -0.081 0.000 1.087 20 R HN 0.671 nan 8.270 nan 0.000 0.515 21 S N -0.251 115.418 115.700 -0.051 0.000 2.541 21 S HA 0.790 5.262 4.470 0.003 0.000 0.283 21 S C 0.387 174.966 174.600 -0.035 0.000 1.196 21 S CA -0.098 58.080 58.200 -0.036 0.000 1.062 21 S CB 2.255 65.439 63.200 -0.027 0.000 1.009 21 S HN 0.339 nan 8.310 nan 0.000 0.502 22 G N 0.473 109.256 108.800 -0.028 0.000 2.334 22 G HA2 0.470 4.432 3.960 0.003 0.000 0.315 22 G HA3 0.470 4.432 3.960 0.003 0.000 0.315 22 G C -0.534 174.351 174.900 -0.024 0.000 1.284 22 G CA -0.385 44.700 45.100 -0.025 0.000 0.985 22 G HN 1.144 nan 8.290 nan 0.000 0.504 23 R N -0.112 120.375 120.500 -0.022 0.000 2.541 23 R HA 0.821 5.163 4.340 0.003 0.000 0.254 23 R C 1.350 177.634 176.300 -0.027 0.000 1.130 23 R CA 0.688 56.776 56.100 -0.021 0.000 1.152 23 R CB -0.105 30.186 30.300 -0.015 0.000 1.222 23 R HN 1.017 nan 8.270 nan 0.000 0.579 24 K N -0.274 120.110 120.400 -0.028 0.000 2.442 24 K HA -0.078 4.244 4.320 0.003 0.000 0.198 24 K C 0.146 176.728 176.600 -0.031 0.000 1.042 24 K CA 1.498 57.762 56.287 -0.037 0.000 0.958 24 K CB 0.306 32.781 32.500 -0.042 0.000 0.766 24 K HN 0.693 nan 8.250 nan 0.000 0.474 25 D N -0.756 119.633 120.400 -0.018 0.000 2.417 25 D HA -0.024 4.618 4.640 0.003 0.000 0.207 25 D C 1.720 178.017 176.300 -0.005 0.000 1.075 25 D CA 0.513 54.510 54.000 -0.005 0.000 0.851 25 D CB 0.794 41.594 40.800 0.001 0.000 0.976 25 D HN 0.382 nan 8.370 nan 0.000 0.505 26 E N 1.227 121.419 120.200 -0.014 0.000 2.086 26 E HA -0.000 4.351 4.350 0.003 0.000 0.190 26 E C 2.235 178.821 176.600 -0.023 0.000 0.975 26 E CA 0.239 56.630 56.400 -0.015 0.000 0.813 26 E CB -0.732 28.957 29.700 -0.018 0.000 0.768 26 E HN 0.142 nan 8.360 nan 0.000 0.457 27 L N -0.091 121.112 121.223 -0.034 0.000 2.046 27 L HA -0.120 4.222 4.340 0.003 0.000 0.208 27 L C 2.960 179.808 176.870 -0.038 0.000 1.077 27 L CA 1.151 55.961 54.840 -0.052 0.000 0.747 27 L CB -0.486 41.530 42.059 -0.071 0.000 0.896 27 L HN 0.289 nan 8.230 nan 0.000 0.432 28 L N -0.108 121.106 121.223 -0.015 0.000 1.989 28 L HA -0.302 4.040 4.340 0.003 0.000 0.211 28 L C 3.392 180.273 176.870 0.020 0.000 1.071 28 L CA 2.000 56.854 54.840 0.023 0.000 0.749 28 L CB -0.872 41.221 42.059 0.056 0.000 0.890 28 L HN 0.287 nan 8.230 nan 0.000 0.431 29 R N 0.323 120.829 120.500 0.010 0.000 2.081 29 R HA -0.191 4.150 4.340 0.003 0.000 0.235 29 R C 2.179 178.478 176.300 -0.001 0.000 1.131 29 R CA 1.803 57.907 56.100 0.007 0.000 0.960 29 R CB -1.327 28.976 30.300 0.004 0.000 0.856 29 R HN 0.400 nan 8.270 nan 0.000 0.436 30 R N 0.021 120.513 120.500 -0.013 0.000 2.083 30 R HA -0.034 4.307 4.340 0.003 0.000 0.237 30 R C 2.343 178.628 176.300 -0.025 0.000 1.137 30 R CA 1.985 58.072 56.100 -0.022 0.000 0.951 30 R CB -0.476 29.800 30.300 -0.041 0.000 0.851 30 R HN 0.530 nan 8.270 nan 0.000 0.434 31 I N 0.084 120.636 120.570 -0.030 0.000 2.113 31 I HA -0.278 3.894 4.170 0.003 0.000 0.238 31 I C 2.305 178.427 176.117 0.009 0.000 1.070 31 I CA 1.261 62.548 61.300 -0.022 0.000 1.332 31 I CB -0.368 37.623 38.000 -0.016 0.000 1.044 31 I HN 0.044 nan 8.210 nan 0.000 0.402 32 V N 0.693 120.620 119.914 0.022 0.000 2.392 32 V HA -0.292 3.830 4.120 0.003 0.000 0.249 32 V C 1.567 177.664 176.094 0.005 0.000 1.059 32 V CA 1.928 64.242 62.300 0.023 0.000 1.051 32 V CB -0.679 31.157 31.823 0.022 0.000 0.658 32 V HN 0.432 nan 8.190 nan 0.000 0.455 33 D N -0.010 120.390 120.400 0.000 0.000 2.339 33 D HA 0.054 4.696 4.640 0.003 0.000 0.217 33 D C 1.149 177.442 176.300 -0.011 0.000 1.050 33 D CA 0.482 54.479 54.000 -0.005 0.000 0.856 33 D CB 0.022 40.822 40.800 0.001 0.000 0.922 33 D HN 0.586 nan 8.370 nan 0.000 0.518 34 S N 1.726 117.420 115.700 -0.011 0.000 2.575 34 S HA 0.135 4.606 4.470 0.003 0.000 0.295 34 S C -2.444 172.123 174.600 -0.055 0.000 1.267 34 S CA -1.118 57.078 58.200 -0.007 0.000 1.074 34 S CB 0.628 63.824 63.200 -0.007 0.000 0.829 34 S HN -0.135 nan 8.310 nan 0.000 0.497 35 P HA 0.196 nan 4.420 nan 0.000 0.267 35 P C -0.340 176.648 177.300 -0.519 0.000 1.200 35 P CA -0.450 62.448 63.100 -0.337 0.000 0.772 35 P CB 0.293 31.714 31.700 -0.465 0.000 0.855 36 I N 3.785 124.059 120.570 -0.493 0.000 2.304 36 I HA 0.307 4.479 4.170 0.003 0.000 0.291 36 I C -1.217 174.584 176.117 -0.525 0.000 1.018 36 I CA -0.645 60.435 61.300 -0.367 0.000 1.260 36 I CB -0.436 37.454 38.000 -0.183 0.000 1.390 36 I HN 0.210 nan 8.210 nan 0.000 0.475 37 Y N 6.581 126.785 120.300 -0.160 0.000 2.549 37 Y HA 0.710 5.261 4.550 0.003 0.000 0.339 37 Y C -2.075 173.789 175.900 -0.060 0.000 1.053 37 Y CA -2.384 55.576 58.100 -0.233 0.000 1.105 37 Y CB 0.540 38.964 38.460 -0.060 0.000 1.258 37 Y HN 0.474 nan 8.280 nan 0.000 0.478 38 P HA 0.127 nan 4.420 nan 0.000 0.272 38 P C 0.177 177.641 177.300 0.273 0.000 1.230 38 P CA -0.232 62.983 63.100 0.192 0.000 0.788 38 P CB 0.645 32.478 31.700 0.222 0.000 0.949 39 T N -3.939 110.726 114.554 0.184 0.000 3.200 39 T HA 0.268 4.620 4.350 0.003 0.000 0.284 39 T C 0.253 175.033 174.700 0.133 0.000 1.009 39 T CA -0.389 61.816 62.100 0.174 0.000 0.907 39 T CB -0.582 68.308 68.868 0.037 0.000 1.120 39 T HN 0.393 nan 8.240 nan 0.000 0.534 40 S N 1.163 116.970 115.700 0.179 0.000 2.537 40 S HA 0.626 5.098 4.470 0.003 0.000 0.301 40 S C -0.008 174.671 174.600 0.132 0.000 1.092 40 S CA -1.024 57.261 58.200 0.142 0.000 1.048 40 S CB 1.258 64.576 63.200 0.197 0.000 1.053 40 S HN 0.403 nan 8.310 nan 0.000 0.501 41 R N -0.212 120.233 120.500 -0.092 0.000 3.205 41 R HA -0.095 4.247 4.340 0.003 0.000 0.249 41 R C -1.073 175.251 176.300 0.041 0.000 0.937 41 R CA 0.376 56.338 56.100 -0.231 0.000 0.641 41 R CB -2.327 27.844 30.300 -0.215 0.000 1.114 41 R HN 0.526 nan 8.270 nan 0.000 0.451 42 V N 2.079 121.939 119.914 -0.090 0.000 2.364 42 V HA 0.224 4.346 4.120 0.003 0.000 0.272 42 V C 0.279 176.413 176.094 0.066 0.000 1.036 42 V CA -0.592 61.706 62.300 -0.005 0.000 0.880 42 V CB 1.398 33.208 31.823 -0.022 0.000 0.991 42 V HN 0.233 nan 8.190 nan 0.000 0.460 43 L N 5.918 127.206 121.223 0.109 0.000 2.264 43 L HA 0.743 5.084 4.340 0.003 0.000 0.287 43 L C 0.631 177.459 176.870 -0.069 0.000 1.039 43 L CA 0.246 55.142 54.840 0.094 0.000 0.829 43 L CB 0.747 42.805 42.059 -0.001 0.000 1.211 43 L HN 0.644 nan 8.230 nan 0.000 0.427 44 G N 6.301 115.059 108.800 -0.070 0.000 2.325 44 G HA2 0.561 4.523 3.960 0.003 0.000 0.298 44 G HA3 0.561 4.523 3.960 0.003 0.000 0.298 44 G C -0.650 174.210 174.900 -0.066 0.000 1.134 44 G CA -0.390 44.642 45.100 -0.114 0.000 0.876 44 G HN 0.592 nan 8.290 nan 0.000 0.452 45 I N 1.895 122.407 120.570 -0.096 0.000 2.465 45 I HA 0.226 4.398 4.170 0.003 0.000 0.291 45 I C -0.996 175.033 176.117 -0.147 0.000 1.014 45 I CA -0.782 60.432 61.300 -0.143 0.000 1.093 45 I CB 2.528 40.474 38.000 -0.091 0.000 1.267 45 I HN 0.267 nan 8.210 nan 0.000 0.431 46 D N 7.490 127.755 120.400 -0.226 0.000 2.454 46 D HA 0.335 4.977 4.640 0.003 0.000 0.225 46 D C -0.208 176.017 176.300 -0.125 0.000 1.081 46 D CA -0.339 53.600 54.000 -0.103 0.000 0.864 46 D CB 1.289 42.066 40.800 -0.038 0.000 1.040 46 D HN 0.318 nan 8.370 nan 0.000 0.517 47 L N 2.403 123.631 121.223 0.008 0.000 2.513 47 L HA 0.336 4.677 4.340 0.003 0.000 0.272 47 L C 1.164 178.136 176.870 0.171 0.000 1.187 47 L CA 0.306 55.216 54.840 0.117 0.000 0.895 47 L CB 0.531 42.648 42.059 0.097 0.000 1.147 47 L HN 0.364 nan 8.230 nan 0.000 0.483 48 G N 3.056 112.021 108.800 0.274 0.000 2.547 48 G HA2 0.439 4.401 3.960 0.003 0.000 0.291 48 G HA3 0.439 4.401 3.960 0.003 0.000 0.291 48 G C -0.084 175.010 174.900 0.323 0.000 1.471 48 G CA -0.639 44.631 45.100 0.283 0.000 0.798 48 G HN 0.450 nan 8.290 nan 0.000 0.504 49 I N -0.396 120.339 120.570 0.276 0.000 2.899 49 I HA 0.124 4.295 4.170 0.003 0.000 0.257 49 I C 2.300 178.586 176.117 0.282 0.000 1.115 49 I CA 0.369 61.822 61.300 0.256 0.000 1.451 49 I CB 0.120 38.306 38.000 0.312 0.000 1.251 49 I HN 0.381 nan 8.210 nan 0.000 0.456 50 K N 1.357 121.931 120.400 0.289 0.000 2.459 50 K HA 0.041 4.363 4.320 0.003 0.000 0.193 50 K C 0.169 176.905 176.600 0.227 0.000 1.030 50 K CA 0.595 57.033 56.287 0.251 0.000 1.026 50 K CB -0.184 32.455 32.500 0.232 0.000 0.809 50 K HN 0.537 nan 8.250 nan 0.000 0.504 51 N N -0.499 118.350 118.700 0.249 0.000 2.646 51 N HA 0.057 4.798 4.740 0.003 0.000 0.296 51 N C -0.868 174.791 175.510 0.249 0.000 1.886 51 N CA -0.605 52.576 53.050 0.218 0.000 0.855 51 N CB 0.005 38.591 38.487 0.164 0.000 1.336 51 N HN -0.116 nan 8.380 nan 0.000 0.496 52 F N 2.134 122.175 119.950 0.153 0.000 2.543 52 F HA 0.284 4.812 4.527 0.003 0.000 0.375 52 F C 0.152 176.059 175.800 0.178 0.000 1.075 52 F CA 0.285 58.383 58.000 0.162 0.000 1.225 52 F CB 1.094 40.186 39.000 0.154 0.000 1.099 52 F HN 0.164 nan 8.300 nan 0.000 0.561 53 S N 5.776 121.269 115.700 -0.345 0.000 2.542 53 S HA 0.741 5.213 4.470 0.003 0.000 0.293 53 S C -1.508 172.917 174.600 -0.292 0.000 1.089 53 S CA -0.435 57.644 58.200 -0.202 0.000 0.961 53 S CB 0.924 64.088 63.200 -0.060 0.000 1.062 53 S HN 0.690 nan 8.310 nan 0.000 0.483 54 Y N 0.008 120.249 120.300 -0.098 0.000 2.571 54 Y HA 0.796 5.347 4.550 0.003 0.000 0.341 54 Y C -0.973 174.990 175.900 0.105 0.000 1.076 54 Y CA -1.330 56.728 58.100 -0.069 0.000 1.029 54 Y CB 0.669 39.113 38.460 -0.027 0.000 1.308 54 Y HN 0.695 nan 8.280 nan 0.000 0.461 55 C N 4.689 124.079 119.300 0.151 0.000 2.505 55 C HA 0.684 5.146 4.460 0.003 0.000 0.342 55 C C -1.713 173.294 174.990 0.027 0.000 1.121 55 C CA -0.709 58.311 59.018 0.004 0.000 1.306 55 C CB -0.360 27.212 27.740 -0.281 0.000 1.897 55 C HN 0.766 nan 8.230 nan 0.000 0.446 56 F N 5.673 125.520 119.950 -0.171 0.000 2.388 56 F HA 0.782 5.311 4.527 0.003 0.000 0.358 56 F C 0.070 175.763 175.800 -0.179 0.000 1.122 56 F CA -0.307 57.555 58.000 -0.231 0.000 1.056 56 F CB 1.000 39.726 39.000 -0.456 0.000 1.155 56 F HN 0.898 nan 8.300 nan 0.000 0.461 57 A N 3.280 125.794 122.820 -0.511 0.000 2.564 57 A HA 0.891 5.213 4.320 0.003 0.000 0.288 57 A C -1.282 176.007 177.584 -0.492 0.000 1.164 57 A CA -0.676 50.977 52.037 -0.640 0.000 0.712 57 A CB 1.491 20.176 19.000 -0.525 0.000 1.303 57 A HN 0.598 nan 8.150 nan 0.000 0.418 58 S N -0.458 114.982 115.700 -0.434 0.000 2.569 58 S HA 0.539 5.010 4.470 0.003 0.000 0.280 58 S C -0.904 173.602 174.600 -0.156 0.000 1.111 58 S CA -0.443 57.661 58.200 -0.160 0.000 0.887 58 S CB 1.754 64.991 63.200 0.061 0.000 1.095 58 S HN 0.752 nan 8.310 nan 0.000 0.476 59 Q N 1.714 121.468 119.800 -0.076 0.000 2.279 59 Q HA 0.365 4.706 4.340 0.003 0.000 0.256 59 Q C -0.277 175.692 176.000 -0.052 0.000 0.937 59 Q CA -0.313 55.445 55.803 -0.076 0.000 0.933 59 Q CB 0.595 29.302 28.738 -0.053 0.000 1.189 59 Q HN 0.579 nan 8.270 nan 0.000 0.417 60 N N 2.137 120.798 118.700 -0.065 0.000 2.424 60 N HA 0.096 4.838 4.740 0.003 0.000 0.257 60 N C 0.870 176.365 175.510 -0.024 0.000 1.250 60 N CA 0.901 53.926 53.050 -0.042 0.000 0.946 60 N CB 0.881 39.337 38.487 -0.053 0.000 1.175 60 N HN 0.709 nan 8.380 nan 0.000 0.477 61 E N 0.249 120.441 120.200 -0.012 0.000 2.204 61 E HA -0.146 4.205 4.350 0.003 0.000 0.195 61 E C 0.463 177.059 176.600 -0.008 0.000 0.990 61 E CA 1.669 58.066 56.400 -0.006 0.000 0.821 61 E CB -0.625 29.074 29.700 -0.001 0.000 0.750 61 E HN 0.714 nan 8.360 nan 0.000 0.477 62 D N -0.703 119.690 120.400 -0.013 0.000 2.325 62 D HA 0.325 4.966 4.640 0.003 0.000 0.234 62 D C 1.082 177.371 176.300 -0.017 0.000 1.122 62 D CA 0.932 54.925 54.000 -0.011 0.000 0.850 62 D CB 0.047 40.839 40.800 -0.012 0.000 0.921 62 D HN 0.573 nan 8.370 nan 0.000 0.513 63 S N -0.110 115.577 115.700 -0.022 0.000 3.380 63 S HA -0.285 4.187 4.470 0.003 0.000 0.300 63 S C 0.629 175.201 174.600 -0.047 0.000 1.255 63 S CA 1.009 59.190 58.200 -0.031 0.000 0.963 63 S CB -1.947 61.240 63.200 -0.021 0.000 1.106 63 S HN 0.307 nan 8.310 nan 0.000 0.629 64 K N 0.675 121.042 120.400 -0.056 0.000 2.118 64 K HA 0.604 4.926 4.320 0.003 0.000 0.267 64 K C 0.105 176.631 176.600 -0.123 0.000 0.991 64 K CA -0.717 55.522 56.287 -0.079 0.000 0.916 64 K CB 1.712 34.169 32.500 -0.072 0.000 1.041 64 K HN 0.147 nan 8.250 nan 0.000 0.455 65 V N 4.659 124.473 119.914 -0.166 0.000 2.488 65 V HA 0.206 4.328 4.120 0.003 0.000 0.277 65 V C 0.145 176.034 176.094 -0.341 0.000 1.046 65 V CA -0.305 61.848 62.300 -0.245 0.000 0.986 65 V CB 0.443 32.105 31.823 -0.268 0.000 0.989 65 V HN 0.565 nan 8.190 nan 0.000 0.475 66 I N 6.136 126.474 120.570 -0.387 0.000 2.355 66 I HA 0.431 4.603 4.170 0.003 0.000 0.288 66 I C -0.186 175.489 176.117 -0.737 0.000 0.999 66 I CA -0.332 60.684 61.300 -0.474 0.000 1.163 66 I CB 1.507 39.309 38.000 -0.331 0.000 1.316 66 I HN 0.422 nan 8.210 nan 0.000 0.454 67 I N 6.010 126.134 120.570 -0.744 0.000 2.371 67 I HA 0.122 4.293 4.170 0.003 0.000 0.290 67 I C 1.034 176.896 176.117 -0.425 0.000 1.028 67 I CA -0.226 60.656 61.300 -0.697 0.000 1.345 67 I CB 0.754 38.256 38.000 -0.831 0.000 1.407 67 I HN 0.645 nan 8.210 nan 0.000 0.501 68 H N 4.366 123.370 119.070 -0.110 0.000 2.406 68 H HA 0.262 4.820 4.556 0.003 0.000 0.304 68 H C -0.064 175.395 175.328 0.217 0.000 1.042 68 H CA 0.436 56.516 56.048 0.053 0.000 1.360 68 H CB 0.313 30.087 29.762 0.020 0.000 1.448 68 H HN 0.533 nan 8.280 nan 0.000 0.553 69 N N -0.966 117.951 118.700 0.361 0.000 2.277 69 N HA 0.248 4.989 4.740 0.003 0.000 0.286 69 N C -1.934 173.809 175.510 0.389 0.000 1.140 69 N CA -0.584 52.719 53.050 0.421 0.000 0.799 69 N CB 2.609 41.393 38.487 0.495 0.000 1.596 69 N HN 0.107 nan 8.380 nan 0.000 0.473 70 W N 1.660 123.006 121.300 0.076 0.000 3.615 70 W HA 0.686 5.348 4.660 0.003 0.000 0.319 70 W C -1.365 174.998 176.519 -0.260 0.000 1.172 70 W CA -0.521 56.733 57.345 -0.152 0.000 1.240 70 W CB 1.178 30.631 29.460 -0.012 0.000 1.313 70 W HN 0.471 nan 8.180 nan 0.000 0.487 71 S N 3.179 118.560 115.700 -0.533 0.000 2.615 71 S HA 0.782 5.254 4.470 0.003 0.000 0.268 71 S C -2.422 171.946 174.600 -0.387 0.000 1.146 71 S CA -0.529 57.395 58.200 -0.460 0.000 0.818 71 S CB 1.189 64.260 63.200 -0.216 0.000 1.111 71 S HN 0.364 nan 8.310 nan 0.000 0.465 72 V N 3.117 122.949 119.914 -0.137 0.000 2.531 72 V HA 0.657 4.779 4.120 0.003 0.000 0.301 72 V C -0.957 175.211 176.094 0.123 0.000 1.034 72 V CA -0.568 61.736 62.300 0.007 0.000 0.865 72 V CB 1.800 33.621 31.823 -0.004 0.000 0.995 72 V HN 0.825 nan 8.190 nan 0.000 0.424 73 E N 2.980 123.331 120.200 0.252 0.000 2.336 73 E HA 0.371 4.723 4.350 0.003 0.000 0.267 73 E C -0.926 175.823 176.600 0.248 0.000 0.906 73 E CA -0.749 55.805 56.400 0.257 0.000 0.781 73 E CB 2.782 32.678 29.700 0.326 0.000 1.261 73 E HN 0.682 nan 8.360 nan 0.000 0.436 74 N N 2.026 120.841 118.700 0.193 0.000 2.558 74 N HA 0.187 4.929 4.740 0.003 0.000 0.242 74 N C 0.498 176.117 175.510 0.181 0.000 0.979 74 N CA -0.172 52.992 53.050 0.189 0.000 0.931 74 N CB 0.386 38.967 38.487 0.156 0.000 1.122 74 N HN 0.292 nan 8.380 nan 0.000 0.508 75 L N 2.088 123.423 121.223 0.187 0.000 2.633 75 L HA -0.044 4.298 4.340 0.003 0.000 0.235 75 L C 1.290 178.339 176.870 0.299 0.000 1.163 75 L CA 0.680 55.617 54.840 0.162 0.000 0.859 75 L CB -0.379 41.696 42.059 0.026 0.000 0.973 75 L HN 0.609 nan 8.230 nan 0.000 0.451 76 T N -1.392 113.327 114.554 0.274 0.000 3.037 76 T HA 0.105 4.456 4.350 0.003 0.000 0.252 76 T C 0.744 175.524 174.700 0.133 0.000 1.073 76 T CA 0.387 62.631 62.100 0.239 0.000 1.091 76 T CB 0.371 69.360 68.868 0.202 0.000 0.935 76 T HN 0.383 nan 8.240 nan 0.000 0.488 77 E N 0.615 120.891 120.200 0.126 0.000 2.447 77 E HA 0.635 4.986 4.350 0.003 0.000 0.251 77 E C -0.184 176.468 176.600 0.087 0.000 0.910 77 E CA -0.976 55.476 56.400 0.087 0.000 0.841 77 E CB 0.733 30.480 29.700 0.079 0.000 1.403 77 E HN 0.038 nan 8.360 nan 0.000 0.400 78 K N 1.332 121.773 120.400 0.067 0.000 2.451 78 K HA 0.165 4.487 4.320 0.003 0.000 0.280 78 K C -0.384 176.262 176.600 0.077 0.000 1.020 78 K CA 0.254 56.579 56.287 0.063 0.000 1.008 78 K CB -0.879 31.651 32.500 0.049 0.000 0.917 78 K HN 0.595 nan 8.250 nan 0.000 0.478 79 N N -0.657 118.091 118.700 0.081 0.000 2.647 79 N HA 0.537 5.279 4.740 0.003 0.000 0.266 79 N C 1.062 176.631 175.510 0.099 0.000 1.373 79 N CA -0.302 52.808 53.050 0.100 0.000 0.807 79 N CB 1.338 39.897 38.487 0.120 0.000 1.513 79 N HN 0.279 nan 8.380 nan 0.000 0.505 80 G N -0.563 108.316 108.800 0.132 0.000 2.509 80 G HA2 -0.092 3.869 3.960 0.003 0.000 0.218 80 G HA3 -0.092 3.869 3.960 0.003 0.000 0.218 80 G C 0.720 175.692 174.900 0.119 0.000 1.124 80 G CA 0.378 45.561 45.100 0.139 0.000 0.776 80 G HN 0.490 nan 8.290 nan 0.000 0.547 81 L N 0.306 121.594 121.223 0.108 0.000 2.599 81 L HA 0.214 4.555 4.340 0.003 0.000 0.230 81 L C 1.566 178.425 176.870 -0.019 0.000 1.141 81 L CA 0.477 55.331 54.840 0.024 0.000 0.877 81 L CB -0.820 41.239 42.059 -0.000 0.000 1.009 81 L HN 0.432 nan 8.230 nan 0.000 0.447 82 D N 1.218 121.626 120.400 0.013 0.000 2.689 82 D HA -0.211 4.430 4.640 0.003 0.000 0.237 82 D C 0.060 176.358 176.300 -0.002 0.000 1.148 82 D CA 0.783 54.786 54.000 0.005 0.000 0.656 82 D CB -2.323 38.468 40.800 -0.014 0.000 1.050 82 D HN 0.373 nan 8.370 nan 0.000 0.426 83 I N -0.218 120.359 120.570 0.011 0.000 2.355 83 I HA 0.605 4.776 4.170 0.003 0.000 0.288 83 I C 0.918 177.079 176.117 0.073 0.000 0.999 83 I CA -0.403 60.907 61.300 0.016 0.000 1.163 83 I CB 1.607 39.590 38.000 -0.028 0.000 1.316 83 I HN 0.585 nan 8.210 nan 0.000 0.454 84 Q N 6.823 126.673 119.800 0.083 0.000 2.421 84 Q HA 0.312 4.654 4.340 0.003 0.000 0.242 84 Q C -1.586 174.528 176.000 0.191 0.000 1.024 84 Q CA -0.510 55.355 55.803 0.102 0.000 0.891 84 Q CB 1.266 30.038 28.738 0.057 0.000 1.222 84 Q HN 0.662 nan 8.270 nan 0.000 0.483 85 W N 1.629 122.909 121.300 -0.033 0.000 3.042 85 W HA 0.549 5.210 4.660 0.003 0.000 0.337 85 W C -0.849 175.638 176.519 -0.054 0.000 1.086 85 W CA -0.370 56.948 57.345 -0.046 0.000 1.236 85 W CB 1.998 31.427 29.460 -0.051 0.000 1.381 85 W HN 0.475 nan 8.180 nan 0.000 0.472 86 T N 4.546 118.678 114.554 -0.703 0.000 2.780 86 T HA 0.094 4.446 4.350 0.003 0.000 0.294 86 T C -0.197 173.680 174.700 -1.372 0.000 0.949 86 T CA -0.334 61.328 62.100 -0.731 0.000 1.074 86 T CB 0.995 69.587 68.868 -0.460 0.000 0.910 86 T HN 0.443 nan 8.240 nan 0.000 0.501 87 E N 2.956 122.544 120.200 -1.020 0.000 2.694 87 E HA -0.019 4.333 4.350 0.003 0.000 0.250 87 E C -0.556 175.440 176.600 -1.007 0.000 0.963 87 E CA 0.481 56.206 56.400 -1.125 0.000 0.949 87 E CB 0.267 29.675 29.700 -0.487 0.000 0.911 87 E HN 0.497 nan 8.360 nan 0.000 0.500 88 D N 4.712 124.408 120.400 -1.172 0.000 2.400 88 D HA 0.020 4.662 4.640 0.003 0.000 0.197 88 D C -1.113 174.959 176.300 -0.381 0.000 1.295 88 D CA -0.477 53.150 54.000 -0.621 0.000 0.878 88 D CB -0.027 40.532 40.800 -0.403 0.000 1.659 88 D HN 0.353 nan 8.370 nan 0.000 0.546 89 F N 1.355 121.391 119.950 0.144 0.000 2.777 89 F HA 0.292 4.821 4.527 0.003 0.000 0.291 89 F C 1.676 177.552 175.800 0.128 0.000 1.187 89 F CA -0.212 57.901 58.000 0.189 0.000 1.406 89 F CB 0.102 39.193 39.000 0.151 0.000 0.982 89 F HN 0.347 nan 8.300 nan 0.000 0.509 90 Q N 0.606 120.519 119.800 0.188 0.000 2.288 90 Q HA 0.223 4.564 4.340 0.003 0.000 0.254 90 Q C -1.958 174.124 176.000 0.135 0.000 0.932 90 Q CA -1.944 53.939 55.803 0.134 0.000 0.902 90 Q CB 0.046 28.830 28.738 0.076 0.000 1.203 90 Q HN 0.044 nan 8.270 nan 0.000 0.415 91 P HA -0.284 nan 4.420 nan 0.000 0.220 91 P C 1.544 178.891 177.300 0.078 0.000 1.155 91 P CA 2.947 66.098 63.100 0.084 0.000 0.880 91 P CB 0.181 31.916 31.700 0.059 0.000 0.790 92 S N -1.424 114.320 115.700 0.073 0.000 2.406 92 S HA -0.098 4.374 4.470 0.003 0.000 0.228 92 S C 2.156 176.818 174.600 0.102 0.000 1.020 92 S CA 1.611 59.851 58.200 0.067 0.000 0.965 92 S CB -1.137 62.092 63.200 0.049 0.000 0.798 92 S HN 0.090 nan 8.310 nan 0.000 0.488 93 S N -0.095 115.691 115.700 0.143 0.000 2.414 93 S HA 0.023 4.494 4.470 0.003 0.000 0.227 93 S C 2.042 176.861 174.600 0.364 0.000 1.022 93 S CA 0.942 59.300 58.200 0.262 0.000 0.958 93 S CB -0.278 63.047 63.200 0.207 0.000 0.797 93 S HN 0.472 nan 8.310 nan 0.000 0.493 94 M N 1.256 120.990 119.600 0.224 0.000 2.200 94 M HA 0.120 4.601 4.480 0.003 0.000 0.265 94 M C 2.438 178.730 176.300 -0.014 0.000 1.066 94 M CA 1.247 56.599 55.300 0.086 0.000 1.127 94 M CB -1.769 30.895 32.600 0.107 0.000 1.379 94 M HN 0.452 nan 8.290 nan 0.000 0.420 95 A N 0.242 123.079 122.820 0.028 0.000 1.902 95 A HA -0.228 4.094 4.320 0.003 0.000 0.217 95 A C 1.948 179.521 177.584 -0.018 0.000 1.181 95 A CA 2.303 54.338 52.037 -0.003 0.000 0.623 95 A CB -0.966 18.041 19.000 0.012 0.000 0.818 95 A HN 0.486 nan 8.150 nan 0.000 0.443 96 D N -0.645 119.772 120.400 0.029 0.000 2.117 96 D HA -0.159 4.483 4.640 0.003 0.000 0.197 96 D C 1.758 178.018 176.300 -0.067 0.000 0.987 96 D CA 1.450 55.475 54.000 0.041 0.000 0.829 96 D CB -0.188 40.711 40.800 0.165 0.000 0.961 96 D HN 0.265 nan 8.370 nan 0.000 0.460 97 L N 0.087 121.150 121.223 -0.266 0.000 2.056 97 L HA -0.044 4.298 4.340 0.003 0.000 0.207 97 L C 2.235 178.903 176.870 -0.337 0.000 1.078 97 L CA 1.649 56.129 54.840 -0.600 0.000 0.749 97 L CB -0.748 40.517 42.059 -1.323 0.000 0.901 97 L HN -0.056 nan 8.230 nan 0.000 0.433 98 S N -0.209 115.358 115.700 -0.222 0.000 2.382 98 S HA -0.140 4.332 4.470 0.003 0.000 0.228 98 S C 1.971 176.551 174.600 -0.032 0.000 1.027 98 S CA 1.810 59.943 58.200 -0.113 0.000 0.991 98 S CB -0.480 62.678 63.200 -0.070 0.000 0.823 98 S HN 0.479 nan 8.310 nan 0.000 0.469 99 I N 1.564 122.111 120.570 -0.039 0.000 2.252 99 I HA -0.222 3.950 4.170 0.003 0.000 0.245 99 I C 2.688 178.837 176.117 0.054 0.000 1.102 99 I CA 1.155 62.466 61.300 0.017 0.000 1.385 99 I CB -0.397 37.597 38.000 -0.009 0.000 1.064 99 I HN 0.339 nan 8.210 nan 0.000 0.414 100 Q N 0.139 119.927 119.800 -0.019 0.000 2.046 100 Q HA -0.222 4.120 4.340 0.003 0.000 0.200 100 Q C 2.316 178.276 176.000 -0.065 0.000 0.975 100 Q CA 1.286 57.067 55.803 -0.037 0.000 0.836 100 Q CB -0.293 28.407 28.738 -0.063 0.000 0.896 100 Q HN 0.335 nan 8.270 nan 0.000 0.428 101 L N 0.327 121.478 121.223 -0.119 0.000 2.042 101 L HA -0.169 4.173 4.340 0.003 0.000 0.210 101 L C 2.051 178.875 176.870 -0.076 0.000 1.076 101 L CA 1.605 56.335 54.840 -0.183 0.000 0.749 101 L CB -0.654 41.233 42.059 -0.288 0.000 0.893 101 L HN 0.145 nan 8.230 nan 0.000 0.432 102 F N 0.272 120.163 119.950 -0.099 0.000 2.075 102 F HA -0.240 4.289 4.527 0.003 0.000 0.297 102 F C 2.317 178.153 175.800 0.060 0.000 1.113 102 F CA 1.909 59.908 58.000 -0.000 0.000 1.218 102 F CB -0.360 38.663 39.000 0.038 0.000 0.984 102 F HN 0.229 nan 8.300 nan 0.000 0.472 103 N N -0.242 118.535 118.700 0.130 0.000 2.142 103 N HA -0.135 4.607 4.740 0.003 0.000 0.186 103 N C 1.808 177.247 175.510 -0.117 0.000 1.023 103 N CA 2.027 55.087 53.050 0.016 0.000 0.852 103 N CB -1.097 37.420 38.487 0.051 0.000 0.998 103 N HN 0.288 nan 8.380 nan 0.000 0.424 104 T N 2.015 116.481 114.554 -0.147 0.000 2.788 104 T HA 0.003 4.354 4.350 0.003 0.000 0.268 104 T C 2.093 176.567 174.700 -0.376 0.000 1.044 104 T CA 0.690 62.651 62.100 -0.232 0.000 1.139 104 T CB -0.179 68.563 68.868 -0.210 0.000 0.867 104 T HN 0.152 nan 8.240 nan 0.000 0.454 105 L N -0.234 120.766 121.223 -0.372 0.000 2.156 105 L HA -0.040 4.301 4.340 0.003 0.000 0.208 105 L C 2.742 179.308 176.870 -0.507 0.000 1.095 105 L CA 1.062 55.634 54.840 -0.447 0.000 0.770 105 L CB -0.570 41.297 42.059 -0.320 0.000 0.914 105 L HN 0.331 nan 8.230 nan 0.000 0.439 106 H N 0.109 118.935 119.070 -0.408 0.000 2.363 106 H HA -0.077 4.481 4.556 0.003 0.000 0.301 106 H C 2.422 177.569 175.328 -0.300 0.000 1.074 106 H CA 1.776 57.607 56.048 -0.363 0.000 1.354 106 H CB 0.142 29.642 29.762 -0.438 0.000 1.397 106 H HN 0.441 nan 8.280 nan 0.000 0.516 107 E N 1.722 121.811 120.200 -0.185 0.000 2.152 107 E HA -0.104 4.248 4.350 0.003 0.000 0.192 107 E C 2.068 178.500 176.600 -0.280 0.000 0.983 107 E CA 1.192 57.480 56.400 -0.187 0.000 0.818 107 E CB -0.072 29.534 29.700 -0.157 0.000 0.758 107 E HN 0.438 nan 8.360 nan 0.000 0.467 108 K N -1.883 118.221 120.400 -0.494 0.000 2.211 108 K HA 0.150 4.472 4.320 0.003 0.000 0.201 108 K C 1.348 177.485 176.600 -0.772 0.000 1.052 108 K CA 0.981 56.837 56.287 -0.718 0.000 0.973 108 K CB 0.008 31.840 32.500 -1.114 0.000 0.766 108 K HN 0.461 nan 8.250 nan 0.000 0.466 109 F N -0.656 119.038 119.950 -0.426 0.000 2.711 109 F HA 0.206 4.734 4.527 0.003 0.000 0.296 109 F C 0.153 175.662 175.800 -0.485 0.000 1.096 109 F CA -0.738 56.828 58.000 -0.725 0.000 1.280 109 F CB 0.196 38.427 39.000 -1.282 0.000 1.060 109 F HN -0.066 nan 8.300 nan 0.000 0.608 110 N N 1.673 120.278 118.700 -0.159 0.000 2.650 110 N HA -0.140 4.602 4.740 0.003 0.000 0.272 110 N C -2.910 172.589 175.510 -0.017 0.000 1.058 110 N CA -0.122 52.901 53.050 -0.046 0.000 0.765 110 N CB -0.484 37.991 38.487 -0.020 0.000 0.902 110 N HN 0.018 nan 8.380 nan 0.000 0.551 111 P HA 0.132 nan 4.420 nan 0.000 0.274 111 P C 0.288 177.685 177.300 0.162 0.000 1.237 111 P CA -0.209 62.946 63.100 0.092 0.000 0.793 111 P CB 0.571 32.299 31.700 0.047 0.000 0.977 112 H N -0.584 118.619 119.070 0.221 0.000 2.553 112 H HA 0.255 4.813 4.556 0.003 0.000 0.276 112 H C 0.237 175.731 175.328 0.276 0.000 0.979 112 H CA 0.688 56.874 56.048 0.230 0.000 1.268 112 H CB 0.352 30.252 29.762 0.230 0.000 1.450 112 H HN 0.043 nan 8.280 nan 0.000 0.527 113 V N 1.339 121.423 119.914 0.284 0.000 2.888 113 V HA 0.321 4.443 4.120 0.003 0.000 0.309 113 V C -0.581 175.478 176.094 -0.059 0.000 1.114 113 V CA -0.731 61.635 62.300 0.110 0.000 0.940 113 V CB 3.190 34.976 31.823 -0.061 0.000 1.021 113 V HN -0.031 nan 8.190 nan 0.000 0.426 114 I N 4.816 125.295 120.570 -0.151 0.000 2.447 114 I HA 0.471 4.643 4.170 0.003 0.000 0.287 114 I C -0.912 175.018 176.117 -0.311 0.000 1.023 114 I CA -0.424 60.753 61.300 -0.206 0.000 1.083 114 I CB 1.797 39.685 38.000 -0.187 0.000 1.245 114 I HN 0.329 nan 8.210 nan 0.000 0.434 115 L N 6.701 127.722 121.223 -0.336 0.000 2.282 115 L HA 0.594 4.936 4.340 0.003 0.000 0.288 115 L C -0.373 176.380 176.870 -0.194 0.000 1.033 115 L CA -0.284 54.338 54.840 -0.364 0.000 0.807 115 L CB 1.571 43.339 42.059 -0.484 0.000 1.209 115 L HN 0.585 nan 8.230 nan 0.000 0.423 116 M N 3.824 123.351 119.600 -0.122 0.000 2.311 116 M HA 0.447 4.929 4.480 0.003 0.000 0.325 116 M C -1.027 175.280 176.300 0.012 0.000 1.061 116 M CA -0.234 55.049 55.300 -0.029 0.000 0.957 116 M CB 2.256 34.876 32.600 0.033 0.000 1.646 116 M HN 0.631 nan 8.290 nan 0.000 0.434 117 E N 2.977 123.187 120.200 0.017 0.000 2.366 117 E HA 0.426 4.778 4.350 0.003 0.000 0.278 117 E C -1.384 175.258 176.600 0.070 0.000 0.923 117 E CA -0.765 55.659 56.400 0.041 0.000 0.761 117 E CB 2.172 31.880 29.700 0.014 0.000 1.231 117 E HN 0.677 nan 8.360 nan 0.000 0.443 118 R N 1.953 122.517 120.500 0.106 0.000 2.490 118 R HA 0.111 4.452 4.340 0.003 0.000 0.280 118 R C -0.054 176.397 176.300 0.251 0.000 1.077 118 R CA -0.447 55.745 56.100 0.154 0.000 1.065 118 R CB 0.792 31.192 30.300 0.168 0.000 1.003 118 R HN 0.452 nan 8.270 nan 0.000 0.470 119 Q N 1.419 121.405 119.800 0.310 0.000 2.454 119 Q HA 0.102 4.443 4.340 0.003 0.000 0.247 119 Q C -0.356 175.894 176.000 0.416 0.000 1.028 119 Q CA 0.318 56.315 55.803 0.324 0.000 0.910 119 Q CB 0.624 29.551 28.738 0.315 0.000 1.276 119 Q HN 0.592 nan 8.270 nan 0.000 0.489 120 R N 2.348 122.998 120.500 0.251 0.000 2.442 120 R HA 0.174 4.516 4.340 0.003 0.000 0.291 120 R C -0.722 175.534 176.300 -0.073 0.000 1.069 120 R CA 0.090 56.275 56.100 0.142 0.000 1.022 120 R CB -0.574 29.774 30.300 0.081 0.000 0.976 120 R HN 0.704 nan 8.270 nan 0.000 0.443 121 Y N 2.010 122.036 120.300 -0.456 0.000 2.497 121 Y HA 0.323 4.875 4.550 0.003 0.000 0.334 121 Y C 0.355 175.922 175.900 -0.554 0.000 1.199 121 Y CA 0.243 57.769 58.100 -0.958 0.000 1.425 121 Y CB 0.842 38.568 38.460 -1.224 0.000 1.291 121 Y HN 0.683 nan 8.280 nan 0.000 0.562 122 R N 3.565 123.185 120.500 -1.466 0.000 2.532 122 R HA 0.164 4.505 4.340 0.003 0.000 0.297 122 R C 0.809 176.316 176.300 -1.320 0.000 0.984 122 R CA 0.112 55.568 56.100 -1.074 0.000 0.884 122 R CB 1.811 31.662 30.300 -0.748 0.000 1.182 122 R HN 0.924 nan 8.270 nan 0.000 0.442 123 S N 1.131 116.335 115.700 -0.826 0.000 2.440 123 S HA -0.129 4.343 4.470 0.003 0.000 0.238 123 S C 1.695 176.138 174.600 -0.261 0.000 1.010 123 S CA 1.324 59.277 58.200 -0.411 0.000 0.972 123 S CB -0.040 63.105 63.200 -0.092 0.000 0.774 123 S HN 0.821 nan 8.310 nan 0.000 0.501 124 G N 1.286 109.922 108.800 -0.273 0.000 2.448 124 G HA2 0.104 4.066 3.960 0.003 0.000 0.218 124 G HA3 0.104 4.066 3.960 0.003 0.000 0.218 124 G C 1.343 176.180 174.900 -0.106 0.000 1.135 124 G CA 0.555 45.576 45.100 -0.132 0.000 0.784 124 G HN 0.558 nan 8.290 nan 0.000 0.543 125 I N 0.576 121.029 120.570 -0.196 0.000 2.233 125 I HA 0.205 4.377 4.170 0.003 0.000 0.243 125 I C 1.409 177.540 176.117 0.024 0.000 1.093 125 I CA 1.100 62.355 61.300 -0.075 0.000 1.380 125 I CB -0.006 37.933 38.000 -0.102 0.000 1.067 125 I HN 0.300 nan 8.210 nan 0.000 0.413 126 A N -0.651 122.182 122.820 0.022 0.000 2.511 126 A HA 0.477 4.799 4.320 0.003 0.000 0.293 126 A C -0.205 177.516 177.584 0.229 0.000 1.098 126 A CA -0.200 51.922 52.037 0.141 0.000 0.643 126 A CB 0.217 19.340 19.000 0.205 0.000 1.302 126 A HN 0.146 nan 8.150 nan 0.000 0.446 127 T N -0.784 113.887 114.554 0.194 0.000 2.828 127 T HA 0.437 4.788 4.350 0.003 0.000 0.290 127 T C 1.211 176.026 174.700 0.192 0.000 1.019 127 T CA -0.237 61.970 62.100 0.177 0.000 1.031 127 T CB 0.185 69.110 68.868 0.095 0.000 1.001 127 T HN 0.481 nan 8.240 nan 0.000 0.531 128 I N 1.477 122.069 120.570 0.037 0.000 2.179 128 I HA -0.023 4.148 4.170 0.003 0.000 0.242 128 I C -0.531 175.607 176.117 0.035 0.000 1.088 128 I CA 0.841 62.072 61.300 -0.115 0.000 1.357 128 I CB -2.632 35.255 38.000 -0.189 0.000 1.051 128 I HN 0.549 nan 8.210 nan 0.000 0.409 129 P HA -0.152 nan 4.420 nan 0.000 0.215 129 P C 1.551 178.870 177.300 0.031 0.000 1.157 129 P CA 1.494 64.610 63.100 0.027 0.000 0.868 129 P CB -0.028 31.682 31.700 0.018 0.000 0.788 130 E N -1.743 118.481 120.200 0.040 0.000 2.051 130 E HA -0.211 4.141 4.350 0.003 0.000 0.192 130 E C 1.985 178.582 176.600 -0.005 0.000 0.991 130 E CA 1.000 57.384 56.400 -0.027 0.000 0.799 130 E CB -0.702 28.971 29.700 -0.044 0.000 0.748 130 E HN 0.263 nan 8.360 nan 0.000 0.449 131 W N 1.950 123.225 121.300 -0.041 0.000 2.355 131 W HA -0.190 4.471 4.660 0.003 0.000 0.309 131 W C 2.315 178.832 176.519 -0.003 0.000 1.206 131 W CA 2.137 59.494 57.345 0.020 0.000 1.284 131 W CB -0.507 29.067 29.460 0.189 0.000 1.145 131 W HN -0.089 nan 8.180 nan 0.000 0.502 132 T N 1.421 116.041 114.554 0.110 0.000 2.684 132 T HA -0.251 4.101 4.350 0.003 0.000 0.267 132 T C 1.897 176.501 174.700 -0.161 0.000 1.036 132 T CA 2.012 64.073 62.100 -0.065 0.000 1.148 132 T CB -0.611 68.282 68.868 0.041 0.000 0.863 132 T HN 0.133 nan 8.240 nan 0.000 0.436 133 L N 0.118 121.279 121.223 -0.103 0.000 2.056 133 L HA -0.046 4.296 4.340 0.003 0.000 0.207 133 L C 2.887 179.687 176.870 -0.117 0.000 1.078 133 L CA 1.317 56.103 54.840 -0.090 0.000 0.749 133 L CB -0.410 41.617 42.059 -0.053 0.000 0.901 133 L HN 0.161 nan 8.230 nan 0.000 0.433 134 R N -0.167 120.225 120.500 -0.179 0.000 2.070 134 R HA -0.156 4.185 4.340 0.003 0.000 0.233 134 R C 2.239 178.438 176.300 -0.168 0.000 1.137 134 R CA 1.850 57.863 56.100 -0.145 0.000 0.945 134 R CB -0.786 29.385 30.300 -0.214 0.000 0.845 134 R HN 0.369 nan 8.270 nan 0.000 0.430 135 V N -0.311 119.382 119.914 -0.369 0.000 2.548 135 V HA -0.124 3.998 4.120 0.003 0.000 0.249 135 V C 1.477 177.436 176.094 -0.224 0.000 1.055 135 V CA 1.666 63.744 62.300 -0.371 0.000 1.065 135 V CB -0.539 30.826 31.823 -0.764 0.000 0.681 135 V HN 0.155 nan 8.190 nan 0.000 0.462 136 N N 0.277 118.850 118.700 -0.211 0.000 2.188 136 N HA -0.055 4.687 4.740 0.003 0.000 0.184 136 N C 1.767 177.243 175.510 -0.058 0.000 1.018 136 N CA 2.116 55.095 53.050 -0.117 0.000 0.858 136 N CB -0.441 37.986 38.487 -0.100 0.000 0.989 136 N HN 0.551 nan 8.380 nan 0.000 0.426 137 M N 0.312 119.882 119.600 -0.049 0.000 2.099 137 M HA -0.058 4.424 4.480 0.003 0.000 0.262 137 M C 2.002 178.304 176.300 0.004 0.000 1.067 137 M CA 1.114 56.410 55.300 -0.008 0.000 1.124 137 M CB -0.014 32.596 32.600 0.018 0.000 1.353 137 M HN 0.105 nan 8.290 nan 0.000 0.410 138 L N 0.043 121.261 121.223 -0.008 0.000 1.989 138 L HA -0.280 4.061 4.340 0.003 0.000 0.211 138 L C 2.403 179.304 176.870 0.052 0.000 1.071 138 L CA 2.052 56.894 54.840 0.004 0.000 0.749 138 L CB -0.567 41.492 42.059 -0.000 0.000 0.890 138 L HN 0.447 nan 8.230 nan 0.000 0.431 139 E N -0.591 119.645 120.200 0.059 0.000 2.038 139 E HA -0.243 4.109 4.350 0.003 0.000 0.195 139 E C 2.084 178.800 176.600 0.193 0.000 1.000 139 E CA 1.861 58.343 56.400 0.137 0.000 0.803 139 E CB 0.010 29.763 29.700 0.090 0.000 0.750 139 E HN 0.419 nan 8.360 nan 0.000 0.448 140 S N 0.333 116.091 115.700 0.096 0.000 2.359 140 S HA -0.186 4.286 4.470 0.003 0.000 0.224 140 S C 1.973 176.644 174.600 0.119 0.000 1.035 140 S CA 1.734 59.985 58.200 0.086 0.000 1.018 140 S CB -0.227 62.986 63.200 0.022 0.000 0.876 140 S HN 0.335 nan 8.310 nan 0.000 0.448 141 M N 0.654 120.299 119.600 0.075 0.000 2.132 141 M HA -0.030 4.452 4.480 0.003 0.000 0.263 141 M C 2.036 178.364 176.300 0.047 0.000 1.065 141 M CA 1.252 56.578 55.300 0.042 0.000 1.122 141 M CB -0.628 31.975 32.600 0.005 0.000 1.365 141 M HN 0.243 nan 8.290 nan 0.000 0.411 142 L N -1.356 119.924 121.223 0.095 0.000 2.079 142 L HA -0.241 4.101 4.340 0.003 0.000 0.210 142 L C 2.445 179.395 176.870 0.134 0.000 1.081 142 L CA 1.514 56.427 54.840 0.121 0.000 0.752 142 L CB -0.739 41.413 42.059 0.156 0.000 0.896 142 L HN 0.219 nan 8.230 nan 0.000 0.433 143 Y N -0.181 120.195 120.300 0.126 0.000 2.200 143 Y HA -0.241 4.311 4.550 0.003 0.000 0.290 143 Y C 2.610 178.661 175.900 0.252 0.000 1.137 143 Y CA 1.415 59.643 58.100 0.214 0.000 1.163 143 Y CB -0.374 38.181 38.460 0.159 0.000 0.988 143 Y HN 0.126 nan 8.280 nan 0.000 0.518 144 A N -0.047 122.932 122.820 0.265 0.000 1.877 144 A HA -0.179 4.142 4.320 0.003 0.000 0.216 144 A C 2.234 179.841 177.584 0.038 0.000 1.186 144 A CA 1.716 53.842 52.037 0.149 0.000 0.620 144 A CB -1.126 17.910 19.000 0.060 0.000 0.822 144 A HN 0.472 nan 8.150 nan 0.000 0.443 145 L N -1.200 119.942 121.223 -0.134 0.000 2.042 145 L HA -0.230 4.111 4.340 0.003 0.000 0.210 145 L C 2.775 179.375 176.870 -0.449 0.000 1.076 145 L CA 1.737 56.292 54.840 -0.476 0.000 0.749 145 L CB -0.806 40.664 42.059 -0.981 0.000 0.893 145 L HN 0.655 nan 8.230 nan 0.000 0.432 146 H N -0.231 118.706 119.070 -0.221 0.000 2.293 146 H HA -0.221 4.336 4.556 0.003 0.000 0.300 146 H C 2.190 177.462 175.328 -0.093 0.000 1.082 146 H CA 2.103 58.167 56.048 0.028 0.000 1.308 146 H CB -0.208 29.570 29.762 0.028 0.000 1.375 146 H HN 0.274 nan 8.280 nan 0.000 0.495 147 Y N 0.464 120.820 120.300 0.093 0.000 2.421 147 Y HA -0.043 4.509 4.550 0.003 0.000 0.292 147 Y C 2.872 178.744 175.900 -0.046 0.000 1.136 147 Y CA 0.944 59.066 58.100 0.037 0.000 1.255 147 Y CB -0.172 38.382 38.460 0.157 0.000 0.991 147 Y HN 0.353 nan 8.280 nan 0.000 0.552 148 A N -0.161 122.689 122.820 0.051 0.000 1.872 148 A HA -0.181 4.141 4.320 0.003 0.000 0.214 148 A C 2.026 179.569 177.584 -0.068 0.000 1.187 148 A CA 1.725 53.756 52.037 -0.011 0.000 0.614 148 A CB -0.534 18.436 19.000 -0.050 0.000 0.826 148 A HN 0.358 nan 8.150 nan 0.000 0.442 149 E N 0.236 120.361 120.200 -0.124 0.000 2.077 149 E HA -0.209 4.143 4.350 0.003 0.000 0.193 149 E C 1.998 178.506 176.600 -0.153 0.000 0.989 149 E CA 1.743 58.069 56.400 -0.124 0.000 0.800 149 E CB -0.208 29.441 29.700 -0.086 0.000 0.746 149 E HN 0.583 nan 8.360 nan 0.000 0.452 150 K N 0.042 120.297 120.400 -0.241 0.000 2.044 150 K HA -0.229 4.093 4.320 0.003 0.000 0.210 150 K C 2.040 178.570 176.600 -0.116 0.000 1.049 150 K CA 1.569 57.707 56.287 -0.248 0.000 0.927 150 K CB -0.040 32.241 32.500 -0.364 0.000 0.713 150 K HN 0.030 nan 8.250 nan 0.000 0.443 151 R N 0.974 121.440 120.500 -0.056 0.000 2.120 151 R HA -0.028 4.313 4.340 0.003 0.000 0.234 151 R C 0.921 177.200 176.300 -0.035 0.000 1.123 151 R CA 0.497 56.585 56.100 -0.020 0.000 0.975 151 R CB -0.922 29.384 30.300 0.009 0.000 0.866 151 R HN 0.344 nan 8.270 nan 0.000 0.446 161 P HA 0.336 nan 4.420 nan 0.000 0.264 161 P C -0.486 176.859 177.300 0.074 0.000 1.183 161 P CA 0.424 63.583 63.100 0.098 0.000 0.763 161 P CB 0.193 32.018 31.700 0.209 0.000 0.807 162 F N 2.150 122.189 119.950 0.149 0.000 2.389 162 F HA 0.372 4.901 4.527 0.003 0.000 0.337 162 F C 0.544 176.285 175.800 -0.098 0.000 1.112 162 F CA -0.324 57.731 58.000 0.092 0.000 1.192 162 F CB 0.554 39.627 39.000 0.122 0.000 1.185 162 F HN 0.116 nan 8.300 nan 0.000 0.552 163 L N 4.554 125.742 121.223 -0.058 0.000 2.376 163 L HA 0.662 5.003 4.340 0.003 0.000 0.275 163 L C -1.529 175.257 176.870 -0.140 0.000 0.987 163 L CA -0.515 54.104 54.840 -0.368 0.000 0.828 163 L CB 1.208 42.630 42.059 -1.063 0.000 1.249 163 L HN 0.477 nan 8.230 nan 0.000 0.409 164 L N 3.790 124.910 121.223 -0.172 0.000 2.410 164 L HA 0.588 4.930 4.340 0.003 0.000 0.270 164 L C -0.273 176.588 176.870 -0.015 0.000 0.983 164 L CA -0.556 54.238 54.840 -0.076 0.000 0.822 164 L CB 2.254 44.156 42.059 -0.262 0.000 1.285 164 L HN 0.498 nan 8.230 nan 0.000 0.409 165 S N 3.439 119.213 115.700 0.124 0.000 2.480 165 S HA 0.728 5.200 4.470 0.003 0.000 0.286 165 S C -0.350 174.296 174.600 0.078 0.000 1.180 165 S CA -0.541 57.732 58.200 0.121 0.000 1.075 165 S CB 0.992 64.286 63.200 0.158 0.000 0.996 165 S HN 0.321 nan 8.310 nan 0.000 0.487 166 L N 2.221 123.483 121.223 0.064 0.000 2.333 166 L HA 0.602 4.944 4.340 0.003 0.000 0.269 166 L C 0.286 177.206 176.870 0.082 0.000 1.010 166 L CA -0.902 54.002 54.840 0.107 0.000 0.818 166 L CB 1.904 44.050 42.059 0.145 0.000 1.306 166 L HN 0.648 nan 8.230 nan 0.000 0.430 167 S N -0.039 115.713 115.700 0.086 0.000 2.499 167 S HA 0.352 4.824 4.470 0.003 0.000 0.279 167 S C -2.142 172.473 174.600 0.026 0.000 1.219 167 S CA -1.228 57.005 58.200 0.055 0.000 1.062 167 S CB 1.532 64.757 63.200 0.043 0.000 0.978 167 S HN 0.376 nan 8.310 nan 0.000 0.489 168 P HA -0.103 nan 4.420 nan 0.000 0.216 168 P C 1.909 179.092 177.300 -0.195 0.000 1.150 168 P CA 2.308 65.281 63.100 -0.211 0.000 0.843 168 P CB -0.189 31.511 31.700 0.001 0.000 0.787 169 K N -0.233 120.196 120.400 0.048 0.000 2.020 169 K HA -0.192 4.129 4.320 0.003 0.000 0.212 169 K C 2.275 178.943 176.600 0.113 0.000 1.050 169 K CA 2.475 58.839 56.287 0.128 0.000 0.929 169 K CB -1.873 30.687 32.500 0.100 0.000 0.714 169 K HN 0.126 nan 8.250 nan 0.000 0.443 170 S N 0.328 116.071 115.700 0.073 0.000 2.370 170 S HA -0.137 4.335 4.470 0.003 0.000 0.226 170 S C 2.376 177.163 174.600 0.311 0.000 1.033 170 S CA 1.722 59.968 58.200 0.078 0.000 1.011 170 S CB -0.412 62.757 63.200 -0.051 0.000 0.852 170 S HN 0.745 nan 8.310 nan 0.000 0.457 171 T N 1.268 115.989 114.554 0.279 0.000 2.643 171 T HA -0.087 4.264 4.350 0.003 0.000 0.264 171 T C 1.542 176.468 174.700 0.375 0.000 1.045 171 T CA 1.492 63.760 62.100 0.280 0.000 1.155 171 T CB -0.596 68.236 68.868 -0.061 0.000 0.863 171 T HN 0.529 nan 8.240 nan 0.000 0.420 172 Y N 1.032 121.541 120.300 0.348 0.000 2.145 172 Y HA -0.141 4.410 4.550 0.003 0.000 0.286 172 Y C 3.154 179.207 175.900 0.255 0.000 1.145 172 Y CA 0.719 59.002 58.100 0.306 0.000 1.148 172 Y CB -0.410 38.175 38.460 0.209 0.000 0.981 172 Y HN 0.209 nan 8.280 nan 0.000 0.507 173 S N -0.039 115.872 115.700 0.352 0.000 2.370 173 S HA -0.301 4.171 4.470 0.003 0.000 0.226 173 S C 1.934 176.643 174.600 0.182 0.000 1.033 173 S CA 1.524 59.854 58.200 0.217 0.000 1.011 173 S CB -0.767 62.519 63.200 0.143 0.000 0.852 173 S HN 0.542 nan 8.310 nan 0.000 0.457 174 Y N 0.456 120.815 120.300 0.097 0.000 2.070 174 Y HA -0.133 4.418 4.550 0.003 0.000 0.280 174 Y C 1.892 177.763 175.900 -0.048 0.000 1.148 174 Y CA 1.977 60.066 58.100 -0.019 0.000 1.125 174 Y CB -0.979 37.497 38.460 0.027 0.000 0.975 174 Y HN 0.399 nan 8.280 nan 0.000 0.492 175 W N 0.011 121.327 121.300 0.026 0.000 2.402 175 W HA -0.091 4.570 4.660 0.002 0.000 0.286 175 W C 2.655 179.131 176.519 -0.071 0.000 1.221 175 W CA 1.195 58.479 57.345 -0.103 0.000 1.257 175 W CB -0.491 29.036 29.460 0.111 0.000 1.120 175 W HN 0.200 nan 8.180 nan 0.000 0.551 176 A N 0.478 123.429 122.820 0.217 0.000 1.877 176 A HA -0.258 4.063 4.320 0.003 0.000 0.216 176 A C 2.067 179.691 177.584 0.066 0.000 1.186 176 A CA 2.496 54.617 52.037 0.140 0.000 0.620 176 A CB -1.312 17.769 19.000 0.135 0.000 0.822 176 A HN 0.263 nan 8.150 nan 0.000 0.443 177 S N -0.705 115.005 115.700 0.016 0.000 2.406 177 S HA -0.049 4.422 4.470 0.003 0.000 0.228 177 S C 1.609 176.190 174.600 -0.032 0.000 1.020 177 S CA 1.273 59.474 58.200 0.002 0.000 0.965 177 S CB -0.535 62.671 63.200 0.011 0.000 0.798 177 S HN 0.230 nan 8.310 nan 0.000 0.488 178 V N 1.186 121.019 119.914 -0.136 0.000 2.788 178 V HA 0.185 4.307 4.120 0.003 0.000 0.251 178 V C 2.096 178.201 176.094 0.019 0.000 1.068 178 V CA 1.094 63.315 62.300 -0.133 0.000 1.090 178 V CB -0.528 31.042 31.823 -0.421 0.000 0.710 178 V HN 0.460 nan 8.190 nan 0.000 0.467 179 L N -1.094 120.176 121.223 0.078 0.000 2.575 179 L HA 0.252 4.593 4.340 0.003 0.000 0.228 179 L C 0.811 177.720 176.870 0.065 0.000 1.075 179 L CA 0.136 55.035 54.840 0.098 0.000 0.867 179 L CB -0.006 42.135 42.059 0.137 0.000 1.097 179 L HN 0.345 nan 8.230 nan 0.000 0.485 189 K N 2.752 123.169 120.400 0.029 0.000 2.339 189 K HA 0.143 4.465 4.320 0.003 0.000 0.286 189 K C -0.150 176.465 176.600 0.025 0.000 1.050 189 K CA -0.008 56.297 56.287 0.029 0.000 0.956 189 K CB 1.455 33.977 32.500 0.037 0.000 0.990 189 K HN 0.322 nan 8.250 nan 0.000 0.475 190 S N 2.599 118.313 115.700 0.023 0.000 2.600 190 S HA 0.128 4.599 4.470 0.003 0.000 0.265 190 S C 1.056 175.676 174.600 0.033 0.000 1.325 190 S CA -0.520 57.693 58.200 0.021 0.000 1.002 190 S CB 1.278 64.495 63.200 0.028 0.000 0.921 190 S HN 0.607 nan 8.310 nan 0.000 0.554 191 R N 0.528 121.048 120.500 0.034 0.000 2.091 191 R HA -0.069 4.273 4.340 0.003 0.000 0.238 191 R C 2.151 178.509 176.300 0.098 0.000 1.136 191 R CA 1.505 57.636 56.100 0.052 0.000 0.959 191 R CB -1.026 29.320 30.300 0.077 0.000 0.856 191 R HN 0.570 nan 8.270 nan 0.000 0.437 192 V N 0.951 120.959 119.914 0.157 0.000 2.343 192 V HA -0.251 3.870 4.120 0.003 0.000 0.247 192 V C 2.449 178.685 176.094 0.236 0.000 1.051 192 V CA 1.652 64.121 62.300 0.281 0.000 1.036 192 V CB -0.428 31.499 31.823 0.172 0.000 0.654 192 V HN 0.320 nan 8.190 nan 0.000 0.451 193 Q N -0.926 118.945 119.800 0.119 0.000 2.119 193 Q HA -0.086 4.256 4.340 0.003 0.000 0.201 193 Q C 2.227 178.257 176.000 0.051 0.000 0.972 193 Q CA 1.608 57.462 55.803 0.085 0.000 0.847 193 Q CB -0.243 28.524 28.738 0.048 0.000 0.903 193 Q HN 0.605 nan 8.270 nan 0.000 0.433 194 M N -0.654 118.949 119.600 0.005 0.000 2.117 194 M HA -0.157 4.325 4.480 0.003 0.000 0.262 194 M C 2.214 178.414 176.300 -0.167 0.000 1.065 194 M CA 1.134 56.380 55.300 -0.091 0.000 1.114 194 M CB -0.295 32.212 32.600 -0.155 0.000 1.361 194 M HN -0.027 nan 8.290 nan 0.000 0.408 195 V N 0.552 120.383 119.914 -0.138 0.000 2.358 195 V HA -0.260 3.861 4.120 0.003 0.000 0.246 195 V C 2.331 178.382 176.094 -0.070 0.000 1.047 195 V CA 1.799 63.972 62.300 -0.211 0.000 1.035 195 V CB -0.779 30.893 31.823 -0.252 0.000 0.658 195 V HN 0.476 nan 8.190 nan 0.000 0.452 196 K N 0.242 120.732 120.400 0.151 0.000 2.103 196 K HA -0.270 4.051 4.320 0.003 0.000 0.207 196 K C 2.208 178.869 176.600 0.101 0.000 1.048 196 K CA 2.075 58.507 56.287 0.241 0.000 0.930 196 K CB -0.123 32.540 32.500 0.273 0.000 0.716 196 K HN 0.599 nan 8.250 nan 0.000 0.444 197 E N 0.552 120.775 120.200 0.038 0.000 2.072 197 E HA -0.172 4.179 4.350 0.003 0.000 0.191 197 E C 2.099 178.689 176.600 -0.017 0.000 0.985 197 E CA 0.915 57.323 56.400 0.013 0.000 0.801 197 E CB -0.035 29.666 29.700 0.001 0.000 0.750 197 E HN 0.332 nan 8.360 nan 0.000 0.452 198 L N 0.702 121.875 121.223 -0.083 0.000 2.042 198 L HA -0.209 4.133 4.340 0.003 0.000 0.210 198 L C 2.520 179.342 176.870 -0.079 0.000 1.076 198 L CA 0.983 55.753 54.840 -0.118 0.000 0.749 198 L CB -0.338 41.564 42.059 -0.262 0.000 0.893 198 L HN 0.273 nan 8.230 nan 0.000 0.432 199 I N -0.272 120.267 120.570 -0.051 0.000 2.163 199 I HA -0.262 3.910 4.170 0.003 0.000 0.240 199 I C 1.991 178.147 176.117 0.064 0.000 1.081 199 I CA 1.213 62.532 61.300 0.032 0.000 1.353 199 I CB -0.398 37.676 38.000 0.124 0.000 1.054 199 I HN 0.227 nan 8.210 nan 0.000 0.407 200 D N 0.952 121.393 120.400 0.067 0.000 2.218 200 D HA -0.117 4.525 4.640 0.003 0.000 0.204 200 D C 1.976 178.299 176.300 0.040 0.000 0.976 200 D CA 1.256 55.293 54.000 0.062 0.000 0.853 200 D CB -0.424 40.413 40.800 0.062 0.000 0.939 200 D HN 0.395 nan 8.370 nan 0.000 0.481 201 G N -0.282 108.532 108.800 0.024 0.000 3.088 201 G HA2 -0.063 3.898 3.960 0.003 0.000 0.212 201 G HA3 -0.063 3.898 3.960 0.003 0.000 0.212 201 G C 0.352 175.259 174.900 0.011 0.000 1.173 201 G CA -0.169 44.942 45.100 0.018 0.000 0.779 201 G HN 0.192 nan 8.290 nan 0.000 0.540 202 Q N -1.074 118.733 119.800 0.012 0.000 2.480 202 Q HA -0.189 4.152 4.340 0.003 0.000 0.265 202 Q C 1.101 177.086 176.000 -0.026 0.000 1.072 202 Q CA 0.801 56.606 55.803 0.003 0.000 1.018 202 Q CB -0.727 28.019 28.738 0.012 0.000 1.433 202 Q HN 0.335 nan 8.270 nan 0.000 0.513 203 K N -0.076 120.300 120.400 -0.040 0.000 2.361 203 K HA 0.206 4.527 4.320 0.003 0.000 0.196 203 K C 0.727 177.256 176.600 -0.117 0.000 1.039 203 K CA 0.676 56.933 56.287 -0.050 0.000 1.001 203 K CB 0.640 33.130 32.500 -0.016 0.000 0.795 203 K HN 0.366 nan 8.250 nan 0.000 0.495 204 I N 1.768 122.235 120.570 -0.171 0.000 2.468 204 I HA 0.244 4.416 4.170 0.003 0.000 0.285 204 I C -0.603 175.325 176.117 -0.316 0.000 1.039 204 I CA -0.546 60.559 61.300 -0.324 0.000 1.074 204 I CB 1.650 39.377 38.000 -0.455 0.000 1.228 204 I HN -0.214 nan 8.210 nan 0.000 0.436 205 L N 5.155 126.163 121.223 -0.358 0.000 2.304 205 L HA 0.628 4.970 4.340 0.003 0.000 0.268 205 L C -1.226 175.382 176.870 -0.436 0.000 1.010 205 L CA -0.844 53.877 54.840 -0.199 0.000 0.813 205 L CB 1.834 43.845 42.059 -0.079 0.000 1.315 205 L HN 0.307 nan 8.230 nan 0.000 0.445 206 F N -0.534 119.376 119.950 -0.068 0.000 2.507 206 F HA 0.257 4.786 4.527 0.002 0.000 0.325 206 F C 1.045 176.844 175.800 -0.003 0.000 1.116 206 F CA -0.597 57.377 58.000 -0.043 0.000 0.930 206 F CB 1.649 40.663 39.000 0.024 0.000 1.146 206 F HN 0.542 nan 8.300 nan 0.000 0.447 207 E N 2.214 122.504 120.200 0.151 0.000 2.072 207 E HA -0.123 4.229 4.350 0.003 0.000 0.190 207 E C -0.060 176.651 176.600 0.185 0.000 0.982 207 E CA 0.839 57.336 56.400 0.161 0.000 0.803 207 E CB 0.183 30.026 29.700 0.240 0.000 0.755 207 E HN 0.709 nan 8.360 nan 0.000 0.453 208 N N 0.007 118.843 118.700 0.227 0.000 2.328 208 N HA 0.008 4.750 4.740 0.003 0.000 0.299 208 N C 0.199 175.821 175.510 0.188 0.000 1.179 208 N CA -0.191 52.972 53.050 0.189 0.000 0.793 208 N CB 1.434 40.032 38.487 0.185 0.000 1.366 208 N HN -0.037 nan 8.380 nan 0.000 0.493 209 E N 0.278 120.553 120.200 0.124 0.000 2.208 209 E HA -0.125 4.227 4.350 0.003 0.000 0.193 209 E C 0.908 177.580 176.600 0.120 0.000 0.988 209 E CA 1.082 57.536 56.400 0.091 0.000 0.828 209 E CB -0.057 29.674 29.700 0.053 0.000 0.763 209 E HN 0.531 nan 8.360 nan 0.000 0.478 210 E N 1.304 121.585 120.200 0.136 0.000 2.033 210 E HA -0.271 4.081 4.350 0.003 0.000 0.199 210 E C 2.179 178.919 176.600 0.232 0.000 1.011 210 E CA 1.749 58.250 56.400 0.169 0.000 0.815 210 E CB -0.728 29.069 29.700 0.162 0.000 0.755 210 E HN 0.427 nan 8.360 nan 0.000 0.451 211 A N 1.762 124.747 122.820 0.275 0.000 1.865 211 A HA -0.174 4.147 4.320 0.003 0.000 0.217 211 A C 2.379 180.107 177.584 0.240 0.000 1.191 211 A CA 1.484 53.745 52.037 0.375 0.000 0.623 211 A CB -0.935 18.424 19.000 0.598 0.000 0.826 211 A HN 0.276 nan 8.150 nan 0.000 0.444 212 L N -1.987 119.188 121.223 -0.079 0.000 2.079 212 L HA -0.221 4.121 4.340 0.003 0.000 0.210 212 L C 2.515 179.329 176.870 -0.092 0.000 1.081 212 L CA 2.157 56.664 54.840 -0.556 0.000 0.752 212 L CB -0.383 41.275 42.059 -0.668 0.000 0.896 212 L HN 0.623 nan 8.230 nan 0.000 0.433 213 Y N 0.896 121.152 120.300 -0.073 0.000 2.145 213 Y HA -0.283 4.268 4.550 0.002 0.000 0.286 213 Y C 2.560 178.442 175.900 -0.029 0.000 1.145 213 Y CA 1.781 59.858 58.100 -0.038 0.000 1.148 213 Y CB -0.098 38.354 38.460 -0.014 0.000 0.981 213 Y HN 0.068 nan 8.280 nan 0.000 0.507 214 K N -0.674 119.752 120.400 0.043 0.000 2.063 214 K HA -0.281 4.041 4.320 0.003 0.000 0.208 214 K C 2.169 178.671 176.600 -0.163 0.000 1.048 214 K CA 1.765 58.008 56.287 -0.072 0.000 0.928 214 K CB -0.809 31.674 32.500 -0.029 0.000 0.713 214 K HN 0.553 nan 8.250 nan 0.000 0.442 215 W N 2.394 123.503 121.300 -0.319 0.000 2.354 215 W HA -0.190 4.471 4.660 0.002 0.000 0.315 215 W C 1.361 177.728 176.519 -0.253 0.000 1.206 215 W CA 1.316 58.462 57.345 -0.332 0.000 1.290 215 W CB -0.197 29.151 29.460 -0.185 0.000 1.152 215 W HN 0.124 nan 8.180 nan 0.000 0.489 216 N N 0.687 119.254 118.700 -0.221 0.000 2.188 216 N HA -0.182 4.559 4.740 0.003 0.000 0.184 216 N C 1.332 176.595 175.510 -0.413 0.000 1.018 216 N CA 1.797 54.650 53.050 -0.327 0.000 0.858 216 N CB -0.846 37.532 38.487 -0.181 0.000 0.989 216 N HN 0.298 nan 8.380 nan 0.000 0.426 217 N N 0.285 118.679 118.700 -0.511 0.000 2.182 217 N HA -0.009 4.733 4.740 0.003 0.000 0.186 217 N C 0.717 176.002 175.510 -0.374 0.000 1.036 217 N CA 0.698 53.447 53.050 -0.502 0.000 0.850 217 N CB -0.458 37.552 38.487 -0.795 0.000 1.010 217 N HN 0.062 nan 8.380 nan 0.000 0.432 218 G N -0.035 108.553 108.800 -0.353 0.000 2.472 218 G HA2 0.140 4.102 3.960 0.003 0.000 0.291 218 G HA3 0.140 4.102 3.960 0.003 0.000 0.291 218 G C 0.267 174.969 174.900 -0.331 0.000 0.898 218 G CA 0.258 45.191 45.100 -0.278 0.000 1.645 218 G HN 0.367 nan 8.290 nan 0.000 0.459 219 S N 1.055 116.581 115.700 -0.290 0.000 2.651 219 S HA 0.336 4.807 4.470 0.003 0.000 0.259 219 S C 1.822 176.284 174.600 -0.230 0.000 1.073 219 S CA 0.889 58.908 58.200 -0.302 0.000 1.090 219 S CB 0.059 63.074 63.200 -0.308 0.000 1.042 219 S HN 0.962 nan 8.310 nan 0.000 0.581 220 R N 0.986 121.373 120.500 -0.189 0.000 2.745 220 R HA 0.770 5.112 4.340 0.003 0.000 0.251 220 R C 0.975 177.188 176.300 -0.145 0.000 1.257 220 R CA 0.347 56.355 56.100 -0.153 0.000 1.102 220 R CB -1.541 28.687 30.300 -0.119 0.000 1.151 220 R HN 0.885 nan 8.270 nan 0.000 0.571 221 V N -1.940 117.904 119.914 -0.117 0.000 3.801 221 V HA -0.226 3.895 4.120 0.003 0.000 0.541 221 V C -0.025 175.990 176.094 -0.131 0.000 0.682 221 V CA 0.954 63.199 62.300 -0.091 0.000 2.105 221 V CB -0.726 31.064 31.823 -0.055 0.000 2.499 221 V HN 1.025 nan 8.190 nan 0.000 0.520 222 E N 1.776 121.935 120.200 -0.069 0.000 2.159 222 E HA 0.464 4.816 4.350 0.003 0.000 0.272 222 E C 0.051 176.714 176.600 0.105 0.000 1.138 222 E CA 0.111 56.479 56.400 -0.054 0.000 0.915 222 E CB -0.230 29.563 29.700 0.155 0.000 1.028 222 E HN 0.608 nan 8.360 nan 0.000 0.423 223 F N 0.440 120.360 119.950 -0.051 0.000 3.097 223 F HA -0.353 4.175 4.527 0.003 0.000 0.278 223 F C 1.945 177.719 175.800 -0.044 0.000 0.917 223 F CA 1.122 59.094 58.000 -0.047 0.000 0.962 223 F CB -2.179 36.801 39.000 -0.034 0.000 0.964 223 F HN 0.593 nan 8.300 nan 0.000 0.668 224 K N 0.576 120.995 120.400 0.031 0.000 2.009 224 K HA -0.177 4.145 4.320 0.003 0.000 0.210 224 K C 1.914 178.497 176.600 -0.028 0.000 1.049 224 K CA 1.823 58.103 56.287 -0.011 0.000 0.929 224 K CB -0.469 31.982 32.500 -0.082 0.000 0.714 224 K HN 0.400 nan 8.250 nan 0.000 0.440 225 K N 0.771 121.112 120.400 -0.097 0.000 2.063 225 K HA -0.138 4.184 4.320 0.003 0.000 0.208 225 K C 1.855 178.546 176.600 0.152 0.000 1.048 225 K CA 1.614 57.839 56.287 -0.104 0.000 0.928 225 K CB -0.277 31.995 32.500 -0.380 0.000 0.713 225 K HN 0.583 nan 8.250 nan 0.000 0.442 226 D N 1.168 121.646 120.400 0.130 0.000 2.117 226 D HA -0.139 4.503 4.640 0.003 0.000 0.197 226 D C 1.384 177.795 176.300 0.185 0.000 0.987 226 D CA 1.098 55.210 54.000 0.187 0.000 0.829 226 D CB -0.035 40.901 40.800 0.226 0.000 0.961 226 D HN 0.193 nan 8.370 nan 0.000 0.460 227 D N 0.460 120.953 120.400 0.155 0.000 2.144 227 D HA -0.056 4.586 4.640 0.003 0.000 0.200 227 D C 2.247 178.628 176.300 0.135 0.000 0.978 227 D CA 0.594 54.670 54.000 0.126 0.000 0.833 227 D CB -0.189 40.670 40.800 0.098 0.000 0.961 227 D HN 0.247 nan 8.370 nan 0.000 0.470 228 M N 0.418 120.087 119.600 0.115 0.000 2.132 228 M HA -0.053 4.428 4.480 0.003 0.000 0.263 228 M C 2.306 178.894 176.300 0.481 0.000 1.065 228 M CA 1.095 56.457 55.300 0.104 0.000 1.122 228 M CB -0.172 32.207 32.600 -0.369 0.000 1.365 228 M HN -0.037 nan 8.290 nan 0.000 0.411 229 A N 0.227 123.310 122.820 0.438 0.000 1.933 229 A HA -0.221 4.101 4.320 0.003 0.000 0.218 229 A C 1.679 179.393 177.584 0.217 0.000 1.175 229 A CA 2.265 54.514 52.037 0.352 0.000 0.628 229 A CB -0.869 18.345 19.000 0.357 0.000 0.814 229 A HN 0.445 nan 8.150 nan 0.000 0.444 230 D N -0.039 120.495 120.400 0.223 0.000 2.092 230 D HA -0.168 4.474 4.640 0.003 0.000 0.193 230 D C 2.425 178.813 176.300 0.148 0.000 0.994 230 D CA 2.250 56.374 54.000 0.206 0.000 0.828 230 D CB -0.022 40.901 40.800 0.206 0.000 0.963 230 D HN 0.516 nan 8.370 nan 0.000 0.450 231 S N -0.270 115.517 115.700 0.145 0.000 2.402 231 S HA -0.072 4.400 4.470 0.003 0.000 0.229 231 S C 2.158 176.742 174.600 -0.027 0.000 1.021 231 S CA 1.019 59.259 58.200 0.067 0.000 0.974 231 S CB -0.432 62.817 63.200 0.081 0.000 0.800 231 S HN 0.299 nan 8.310 nan 0.000 0.484 232 A N 1.876 124.673 122.820 -0.039 0.000 1.930 232 A HA 0.222 4.544 4.320 0.003 0.000 0.217 232 A C 2.265 179.688 177.584 -0.268 0.000 1.175 232 A CA 1.173 52.982 52.037 -0.381 0.000 0.627 232 A CB -0.749 17.864 19.000 -0.645 0.000 0.815 232 A HN 0.542 nan 8.150 nan 0.000 0.443 233 L N -0.660 120.482 121.223 -0.135 0.000 2.217 233 L HA -0.083 4.259 4.340 0.003 0.000 0.211 233 L C 2.327 179.298 176.870 0.168 0.000 1.107 233 L CA 0.609 55.419 54.840 -0.051 0.000 0.783 233 L CB -0.371 41.661 42.059 -0.044 0.000 0.919 233 L HN 0.381 nan 8.230 nan 0.000 0.442 234 I N -0.237 120.351 120.570 0.030 0.000 2.133 234 I HA -0.258 3.914 4.170 0.003 0.000 0.238 234 I C 2.810 178.857 176.117 -0.116 0.000 1.074 234 I CA 1.204 62.478 61.300 -0.042 0.000 1.342 234 I CB -0.417 37.547 38.000 -0.061 0.000 1.053 234 I HN 0.184 nan 8.210 nan 0.000 0.404 235 A N 0.929 123.671 122.820 -0.130 0.000 1.845 235 A HA -0.255 4.067 4.320 0.003 0.000 0.215 235 A C 2.513 180.028 177.584 -0.114 0.000 1.195 235 A CA 2.593 54.544 52.037 -0.143 0.000 0.616 235 A CB -1.113 17.767 19.000 -0.200 0.000 0.832 235 A HN 0.530 nan 8.150 nan 0.000 0.443 236 S N -0.384 115.241 115.700 -0.125 0.000 2.382 236 S HA -0.002 4.470 4.470 0.003 0.000 0.228 236 S C 2.031 176.632 174.600 0.002 0.000 1.027 236 S CA 1.477 59.645 58.200 -0.053 0.000 0.991 236 S CB -1.198 61.973 63.200 -0.048 0.000 0.823 236 S HN 0.748 nan 8.310 nan 0.000 0.469 237 G N 0.278 109.097 108.800 0.030 0.000 2.421 237 G HA2 -0.204 3.757 3.960 0.003 0.000 0.216 237 G HA3 -0.204 3.757 3.960 0.003 0.000 0.216 237 G C 1.140 175.134 174.900 -1.510 0.000 1.171 237 G CA 0.684 45.430 45.100 -0.590 0.000 0.775 237 G HN 0.656 nan 8.290 nan 0.000 0.543 238 W N 0.957 121.478 121.300 -1.298 0.000 2.388 238 W HA 0.055 4.717 4.660 0.003 0.000 0.294 238 W C 2.643 178.818 176.519 -0.573 0.000 1.212 238 W CA 1.360 58.020 57.345 -1.141 0.000 1.271 238 W CB -0.032 29.067 29.460 -0.602 0.000 1.126 238 W HN 0.158 nan 8.180 nan 0.000 0.535 239 M N 0.054 119.499 119.600 -0.259 0.000 2.229 239 M HA -0.160 4.322 4.480 0.003 0.000 0.264 239 M C 2.091 178.178 176.300 -0.355 0.000 1.063 239 M CA 1.682 56.825 55.300 -0.263 0.000 1.114 239 M CB -0.448 32.100 32.600 -0.086 0.000 1.387 239 M HN -0.086 nan 8.290 nan 0.000 0.420 240 R N -0.758 119.504 120.500 -0.396 0.000 2.115 240 R HA -0.117 4.225 4.340 0.003 0.000 0.226 240 R C 1.968 178.105 176.300 -0.272 0.000 1.100 240 R CA 1.100 57.019 56.100 -0.303 0.000 0.980 240 R CB -0.217 29.922 30.300 -0.267 0.000 0.875 240 R HN 0.422 nan 8.270 nan 0.000 0.445 241 W N 1.737 122.710 121.300 -0.545 0.000 2.355 241 W HA -0.135 4.527 4.660 0.003 0.000 0.309 241 W C 2.161 178.421 176.519 -0.432 0.000 1.206 241 W CA 0.569 57.601 57.345 -0.522 0.000 1.284 241 W CB -0.907 28.199 29.460 -0.590 0.000 1.145 241 W HN 0.103 nan 8.180 nan 0.000 0.502 242 Q N -0.044 119.549 119.800 -0.346 0.000 2.124 242 Q HA -0.093 4.248 4.340 0.003 0.000 0.202 242 Q C 2.325 178.222 176.000 -0.171 0.000 0.977 242 Q CA 1.882 57.481 55.803 -0.340 0.000 0.850 242 Q CB -1.396 26.997 28.738 -0.576 0.000 0.901 242 Q HN 0.284 nan 8.270 nan 0.000 0.429 243 A N 1.172 123.894 122.820 -0.163 0.000 1.873 243 A HA -0.182 4.140 4.320 0.003 0.000 0.215 243 A C 2.118 179.654 177.584 -0.081 0.000 1.186 243 A CA 1.209 53.191 52.037 -0.091 0.000 0.616 243 A CB -0.425 18.504 19.000 -0.119 0.000 0.823 243 A HN 0.301 nan 8.150 nan 0.000 0.442 244 Q N -0.521 119.210 119.800 -0.114 0.000 2.170 244 Q HA -0.091 4.251 4.340 0.003 0.000 0.203 244 Q C 2.073 178.127 176.000 0.090 0.000 0.976 244 Q CA 1.108 56.860 55.803 -0.086 0.000 0.858 244 Q CB -0.287 28.501 28.738 0.085 0.000 0.907 244 Q HN 0.688 nan 8.270 nan 0.000 0.433 245 L N 0.642 121.910 121.223 0.074 0.000 2.141 245 L HA -0.163 4.179 4.340 0.003 0.000 0.209 245 L C 2.799 179.725 176.870 0.093 0.000 1.094 245 L CA 1.415 56.313 54.840 0.096 0.000 0.763 245 L CB -0.542 41.520 42.059 0.005 0.000 0.908 245 L HN 0.165 nan 8.230 nan 0.000 0.437 246 K N -0.767 119.688 120.400 0.092 0.000 2.360 246 K HA -0.191 4.131 4.320 0.003 0.000 0.201 246 K C 1.630 178.263 176.600 0.056 0.000 1.046 246 K CA 1.615 57.945 56.287 0.071 0.000 0.945 246 K CB -0.837 31.705 32.500 0.069 0.000 0.750 246 K HN 0.447 nan 8.250 nan 0.000 0.464 247 H N -1.953 117.044 119.070 -0.122 0.000 2.406 247 H HA 0.240 4.797 4.556 0.002 0.000 0.304 247 H C 1.699 176.929 175.328 -0.162 0.000 1.042 247 H CA 1.132 57.049 56.048 -0.219 0.000 1.360 247 H CB -0.080 29.419 29.762 -0.439 0.000 1.448 247 H HN 0.517 nan 8.280 nan 0.000 0.553 248 Y N 0.688 121.089 120.300 0.170 0.000 2.439 248 Y HA -0.042 4.510 4.550 0.003 0.000 0.292 248 Y C 2.341 178.345 175.900 0.173 0.000 1.130 248 Y CA 0.320 58.528 58.100 0.181 0.000 1.254 248 Y CB 0.163 38.673 38.460 0.084 0.000 1.000 248 Y HN 0.028 nan 8.280 nan 0.000 0.554 249 R N 0.284 120.918 120.500 0.224 0.000 2.082 249 R HA -0.177 4.165 4.340 0.003 0.000 0.234 249 R C 1.830 178.197 176.300 0.112 0.000 1.136 249 R CA 1.689 57.867 56.100 0.131 0.000 0.935 249 R CB -0.421 29.916 30.300 0.061 0.000 0.842 249 R HN 0.342 nan 8.270 nan 0.000 0.430 250 N N 0.408 119.162 118.700 0.090 0.000 2.166 250 N HA -0.174 4.568 4.740 0.003 0.000 0.186 250 N C 1.543 177.097 175.510 0.073 0.000 1.019 250 N CA 1.004 54.084 53.050 0.050 0.000 0.856 250 N CB -0.366 38.134 38.487 0.022 0.000 0.993 250 N HN 0.116 nan 8.380 nan 0.000 0.426 251 F N 1.537 121.504 119.950 0.030 0.000 2.134 251 F HA -0.170 4.359 4.527 0.003 0.000 0.299 251 F C 2.221 178.044 175.800 0.039 0.000 1.097 251 F CA 1.028 59.062 58.000 0.056 0.000 1.264 251 F CB -0.492 38.618 39.000 0.183 0.000 1.001 251 F HN -0.002 nan 8.300 nan 0.000 0.479 252 C N 0.711 120.063 119.300 0.088 0.000 2.448 252 C HA -0.086 4.376 4.460 0.003 0.000 0.280 252 C C 2.586 177.536 174.990 -0.067 0.000 1.398 252 C CA 0.657 59.723 59.018 0.081 0.000 1.774 252 C CB -1.200 26.665 27.740 0.208 0.000 1.888 252 C HN 0.423 nan 8.230 nan 0.000 0.519 253 K N 0.535 120.869 120.400 -0.110 0.000 2.152 253 K HA -0.209 4.112 4.320 0.003 0.000 0.206 253 K C 2.097 178.544 176.600 -0.254 0.000 1.048 253 K CA 1.172 57.387 56.287 -0.120 0.000 0.933 253 K CB -0.218 32.230 32.500 -0.087 0.000 0.721 253 K HN 0.610 nan 8.250 nan 0.000 0.447 254 Q N -0.320 119.169 119.800 -0.518 0.000 2.217 254 Q HA -0.180 4.162 4.340 0.003 0.000 0.209 254 Q C 0.745 176.332 176.000 -0.688 0.000 0.988 254 Q CA 1.477 56.840 55.803 -0.734 0.000 0.878 254 Q CB -0.130 27.875 28.738 -1.221 0.000 0.909 254 Q HN 0.370 nan 8.270 nan 0.000 0.424 255 F N 0.165 120.043 119.950 -0.120 0.000 2.798 255 F HA 0.309 4.837 4.527 0.002 0.000 0.291 255 F C 0.270 176.039 175.800 -0.052 0.000 1.174 255 F CA -0.185 57.768 58.000 -0.078 0.000 1.392 255 F CB 0.167 39.122 39.000 -0.074 0.000 0.966 255 F HN -0.101 nan 8.300 nan 0.000 0.509 256 L N 0.000 121.228 121.223 0.008 0.000 2.949 256 L HA 0.000 4.342 4.340 0.003 0.000 0.249 256 L CA 0.000 54.846 54.840 0.010 0.000 0.813 256 L CB 0.000 42.064 42.059 0.008 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502