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 1csm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFTKPETVL NLQNIRDELV RMEDSIIFKF IERSHFATCP SVYEANHPGL DATA SEQUENCE EIPNFKGSFL DWALSNLEIA HSRIRRFESP DETPFFPDKI QKSFLPSINY DATA SEQUENCE PQILAPYAPE VNYNDKIKKV YIEKIIPLIS KRDGDDKNNF GSVATRDIEC DATA SEQUENCE LQSLSRRIHF GKFVAEAKFQ SDIPLYTKLI KSKDVEGIMK NITNSAVEEK DATA SEQUENCE ILERLTKKAE VYGVDPTXXX XERRIIPEYL VKIYKEIVIP ITKEVEVEYL DATA SEQUENCE LRRLEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.142 176.300 -0.263 0.000 1.140 1 M CA 0.000 55.143 55.300 -0.262 0.000 0.988 1 M CB 0.000 32.391 32.600 -0.348 0.000 1.302 2 D N 3.715 123.956 120.400 -0.264 0.000 2.505 2 D HA 0.347 nan 4.640 nan 0.000 0.250 2 D C -0.106 176.111 176.300 -0.138 0.000 1.164 2 D CA -1.243 52.683 54.000 -0.124 0.000 0.870 2 D CB 1.979 42.750 40.800 -0.049 0.000 1.160 2 D HN 0.389 8.591 8.370 -0.279 0.000 0.549 3 F N 4.301 124.302 119.950 0.084 0.000 2.773 3 F HA -0.115 nan 4.527 nan 0.000 0.299 3 F C 0.357 176.315 175.800 0.262 0.000 1.204 3 F CA 1.041 59.127 58.000 0.143 0.000 1.454 3 F CB -0.555 38.514 39.000 0.115 0.000 1.117 3 F HN 0.435 8.873 8.300 0.230 0.000 0.590 4 T N -7.460 107.244 114.554 0.249 0.000 3.040 4 T HA 0.128 nan 4.350 nan 0.000 0.266 4 T C 0.101 174.850 174.700 0.082 0.000 1.005 4 T CA -0.073 62.123 62.100 0.161 0.000 0.906 4 T CB 0.766 69.667 68.868 0.055 0.000 1.082 4 T HN -0.462 8.016 8.240 0.155 -0.145 0.531 5 K N 1.827 122.257 120.400 0.050 0.000 2.592 5 K HA 0.561 nan 4.320 nan 0.000 0.212 5 K C -2.221 174.379 176.600 -0.001 0.000 1.013 5 K CA -3.095 53.201 56.287 0.015 0.000 1.034 5 K CB 0.463 32.957 32.500 -0.009 0.000 1.292 5 K HN -0.310 7.800 8.250 0.042 0.165 0.521 6 P HA -0.357 nan 4.420 nan 0.000 0.218 6 P C 0.881 178.181 177.300 -0.000 0.000 1.152 6 P CA 2.739 65.858 63.100 0.032 0.000 0.857 6 P CB -0.205 31.526 31.700 0.052 0.000 0.787 7 E N -6.069 114.127 120.200 -0.007 0.000 2.274 7 E HA -0.203 nan 4.350 nan 0.000 0.194 7 E C 1.137 177.714 176.600 -0.038 0.000 0.996 7 E CA 2.449 58.840 56.400 -0.015 0.000 0.840 7 E CB -1.224 28.471 29.700 -0.009 0.000 0.772 7 E HN 0.383 8.695 8.360 -0.001 0.048 0.491 8 T N -5.287 109.227 114.554 -0.066 0.000 2.978 8 T HA 0.123 nan 4.350 nan 0.000 0.262 8 T C 2.093 176.708 174.700 -0.142 0.000 1.063 8 T CA 1.809 63.852 62.100 -0.095 0.000 1.140 8 T CB 0.843 69.644 68.868 -0.112 0.000 0.886 8 T HN -0.191 7.981 8.240 -0.065 0.028 0.470 9 V N 3.584 123.387 119.914 -0.186 0.000 2.283 9 V HA -0.169 nan 4.120 nan 0.000 0.243 9 V C 2.084 178.114 176.094 -0.107 0.000 1.039 9 V CA 3.610 65.753 62.300 -0.262 0.000 1.016 9 V CB -0.290 31.345 31.823 -0.314 0.000 0.650 9 V HN -0.693 7.383 8.190 -0.153 0.022 0.449 10 L N -3.405 117.799 121.223 -0.033 0.000 2.747 10 L HA -0.091 nan 4.340 nan 0.000 0.248 10 L C -1.320 175.552 176.870 0.003 0.000 1.191 10 L CA -0.490 54.357 54.840 0.011 0.000 1.003 10 L CB -2.081 39.999 42.059 0.034 0.000 1.235 10 L HN -0.237 7.974 8.230 -0.032 0.000 0.426 11 N N 0.366 119.058 118.700 -0.014 0.000 2.444 11 N HA 0.099 nan 4.740 nan 0.000 0.262 11 N C -0.092 175.422 175.510 0.008 0.000 0.974 11 N CA -1.352 51.694 53.050 -0.007 0.000 0.933 11 N CB 1.141 39.615 38.487 -0.022 0.000 1.137 11 N HN -0.653 7.585 8.380 -0.036 0.121 0.498 12 L N 5.207 126.441 121.223 0.019 0.000 2.131 12 L HA -0.416 nan 4.340 nan 0.000 0.210 12 L C 1.526 178.413 176.870 0.027 0.000 1.092 12 L CA 3.404 58.263 54.840 0.032 0.000 0.759 12 L CB 0.118 42.198 42.059 0.035 0.000 0.903 12 L HN 0.752 8.992 8.230 0.017 0.000 0.435 13 Q N -0.994 118.815 119.800 0.014 0.000 2.084 13 Q HA -0.414 nan 4.340 nan 0.000 0.202 13 Q C 2.663 178.666 176.000 0.005 0.000 0.978 13 Q CA 3.231 59.039 55.803 0.008 0.000 0.844 13 Q CB -0.555 28.183 28.738 0.001 0.000 0.898 13 Q HN 0.215 8.645 8.270 0.010 -0.153 0.426 14 N N 0.487 119.186 118.700 -0.001 0.000 2.106 14 N HA -0.233 nan 4.740 nan 0.000 0.188 14 N C 2.286 177.804 175.510 0.013 0.000 1.029 14 N CA 2.862 55.905 53.050 -0.012 0.000 0.848 14 N CB -0.303 38.163 38.487 -0.035 0.000 1.007 14 N HN -0.206 8.514 8.380 -0.003 -0.341 0.423 15 I N 0.742 121.345 120.570 0.056 0.000 2.208 15 I HA -0.592 nan 4.170 nan 0.000 0.245 15 I C 1.532 177.706 176.117 0.094 0.000 1.097 15 I CA 4.216 65.608 61.300 0.153 0.000 1.363 15 I CB -0.285 37.820 38.000 0.175 0.000 1.051 15 I HN 0.253 8.488 8.210 0.041 0.000 0.413 16 R N -1.013 119.518 120.500 0.052 0.000 2.083 16 R HA -0.450 nan 4.340 nan 0.000 0.237 16 R C 2.283 178.578 176.300 -0.009 0.000 1.137 16 R CA 4.078 60.193 56.100 0.026 0.000 0.951 16 R CB -0.394 29.917 30.300 0.019 0.000 0.851 16 R HN -0.168 8.132 8.270 0.048 -0.001 0.434 17 D N -1.143 119.247 120.400 -0.017 0.000 2.123 17 D HA -0.284 nan 4.640 nan 0.000 0.196 17 D C 2.506 178.763 176.300 -0.071 0.000 0.992 17 D CA 3.512 57.490 54.000 -0.037 0.000 0.833 17 D CB -0.497 40.283 40.800 -0.033 0.000 0.954 17 D HN -0.408 7.890 8.370 -0.007 0.068 0.455 18 E N 0.250 120.388 120.200 -0.103 0.000 2.106 18 E HA -0.189 nan 4.350 nan 0.000 0.192 18 E C 2.442 178.890 176.600 -0.254 0.000 0.984 18 E CA 2.586 58.860 56.400 -0.211 0.000 0.806 18 E CB -0.253 29.243 29.700 -0.341 0.000 0.750 18 E HN -0.571 7.737 8.360 -0.068 0.011 0.458 19 L N -1.239 119.871 121.223 -0.188 0.000 2.093 19 L HA -0.352 nan 4.340 nan 0.000 0.208 19 L C 2.252 179.072 176.870 -0.083 0.000 1.085 19 L CA 3.169 57.931 54.840 -0.130 0.000 0.755 19 L CB -0.160 41.885 42.059 -0.024 0.000 0.904 19 L HN -0.334 7.740 8.230 -0.125 0.081 0.435 20 V N -0.726 119.143 119.914 -0.074 0.000 2.307 20 V HA -0.493 nan 4.120 nan 0.000 0.245 20 V C 1.831 177.876 176.094 -0.083 0.000 1.045 20 V CA 4.259 66.517 62.300 -0.070 0.000 1.024 20 V CB -0.893 30.899 31.823 -0.053 0.000 0.651 20 V HN -0.104 8.033 8.190 -0.069 0.011 0.449 21 R N -0.820 119.627 120.500 -0.087 0.000 2.103 21 R HA -0.389 nan 4.340 nan 0.000 0.242 21 R C 2.399 178.637 176.300 -0.104 0.000 1.142 21 R CA 3.310 59.360 56.100 -0.083 0.000 0.960 21 R CB -0.159 30.090 30.300 -0.085 0.000 0.858 21 R HN -0.123 8.038 8.270 -0.089 0.056 0.439 22 M N -2.697 116.827 119.600 -0.127 0.000 2.296 22 M HA -0.332 nan 4.480 nan 0.000 0.265 22 M C 1.830 178.075 176.300 -0.091 0.000 1.064 22 M CA 3.689 58.918 55.300 -0.119 0.000 1.109 22 M CB -0.132 32.378 32.600 -0.151 0.000 1.396 22 M HN 0.169 8.167 8.290 -0.146 0.205 0.430 23 E N 0.315 120.469 120.200 -0.077 0.000 2.107 23 E HA -0.341 nan 4.350 nan 0.000 0.191 23 E C 2.214 178.696 176.600 -0.195 0.000 0.982 23 E CA 3.148 59.502 56.400 -0.076 0.000 0.809 23 E CB -0.664 28.951 29.700 -0.142 0.000 0.756 23 E HN -0.162 8.044 8.360 -0.081 0.105 0.459 24 D N -0.059 120.195 120.400 -0.244 0.000 2.178 24 D HA -0.194 nan 4.640 nan 0.000 0.202 24 D C 2.371 178.236 176.300 -0.726 0.000 0.974 24 D CA 3.264 56.992 54.000 -0.454 0.000 0.841 24 D CB -0.553 40.045 40.800 -0.337 0.000 0.953 24 D HN -0.572 7.690 8.370 -0.181 0.000 0.478 25 S N 0.626 116.119 115.700 -0.345 0.000 2.355 25 S HA -0.213 nan 4.470 nan 0.000 0.222 25 S C 2.215 176.710 174.600 -0.174 0.000 1.031 25 S CA 3.496 61.594 58.200 -0.171 0.000 0.993 25 S CB -0.157 63.000 63.200 -0.073 0.000 0.859 25 S HN -0.721 7.339 8.310 -0.234 0.109 0.453 26 I N 1.674 122.106 120.570 -0.230 0.000 2.208 26 I HA -0.496 nan 4.170 nan 0.000 0.245 26 I C 1.800 177.614 176.117 -0.504 0.000 1.097 26 I CA 4.046 65.115 61.300 -0.385 0.000 1.363 26 I CB -0.013 37.771 38.000 -0.360 0.000 1.051 26 I HN -0.095 7.998 8.210 -0.195 0.000 0.413 27 I N -0.099 120.286 120.570 -0.308 0.000 2.179 27 I HA -0.618 nan 4.170 nan 0.000 0.242 27 I C 1.850 178.040 176.117 0.122 0.000 1.088 27 I CA 4.341 65.588 61.300 -0.089 0.000 1.357 27 I CB -0.287 37.677 38.000 -0.060 0.000 1.051 27 I HN -0.246 7.784 8.210 -0.300 0.000 0.409 28 F N -1.273 118.722 119.950 0.075 0.000 2.126 28 F HA -0.440 nan 4.527 nan 0.000 0.299 28 F C 2.182 178.020 175.800 0.064 0.000 1.096 28 F CA 1.920 59.959 58.000 0.064 0.000 1.255 28 F CB -1.413 37.598 39.000 0.018 0.000 0.997 28 F HN -0.335 7.777 8.300 -0.315 0.000 0.479 29 K N -1.660 118.862 120.400 0.202 0.000 2.097 29 K HA -0.334 nan 4.320 nan 0.000 0.206 29 K C 2.834 179.604 176.600 0.283 0.000 1.049 29 K CA 3.184 59.571 56.287 0.166 0.000 0.933 29 K CB -0.376 32.158 32.500 0.058 0.000 0.717 29 K HN -0.423 7.897 8.250 0.117 0.000 0.442 30 F N -0.095 119.956 119.950 0.169 0.000 2.146 30 F HA -0.213 nan 4.527 nan 0.000 0.298 30 F C 2.371 178.236 175.800 0.108 0.000 1.096 30 F CA 1.192 59.287 58.000 0.158 0.000 1.275 30 F CB -0.670 38.423 39.000 0.155 0.000 1.008 30 F HN -0.173 8.102 8.300 0.102 0.086 0.480 31 I N -1.274 119.475 120.570 0.299 0.000 2.361 31 I HA -0.532 nan 4.170 nan 0.000 0.251 31 I C 1.319 177.351 176.117 -0.141 0.000 1.133 31 I CA 3.986 65.349 61.300 0.105 0.000 1.413 31 I CB -0.400 37.698 38.000 0.164 0.000 1.073 31 I HN -0.004 8.411 8.210 0.342 0.000 0.424 32 E N -2.987 117.217 120.200 0.007 0.000 2.107 32 E HA -0.188 nan 4.350 nan 0.000 0.191 32 E C 2.715 179.375 176.600 0.100 0.000 0.982 32 E CA 2.436 58.831 56.400 -0.008 0.000 0.809 32 E CB -0.060 29.735 29.700 0.158 0.000 0.756 32 E HN -0.661 7.766 8.360 0.140 0.016 0.459 33 R N 0.026 120.653 120.500 0.213 0.000 2.148 33 R HA -0.154 nan 4.340 nan 0.000 0.223 33 R C 2.159 178.609 176.300 0.249 0.000 1.088 33 R CA 1.711 58.005 56.100 0.323 0.000 0.985 33 R CB -0.421 30.087 30.300 0.347 0.000 0.880 33 R HN -0.449 7.880 8.270 0.232 0.081 0.451 34 S N -1.341 114.401 115.700 0.070 0.000 2.507 34 S HA -0.116 nan 4.470 nan 0.000 0.235 34 S C 1.061 175.678 174.600 0.028 0.000 0.988 34 S CA 2.406 60.625 58.200 0.032 0.000 0.944 34 S CB -0.326 62.874 63.200 0.001 0.000 0.762 34 S HN -0.175 8.026 8.310 0.028 0.126 0.526 35 H N -0.391 118.658 119.070 -0.035 0.000 2.547 35 H HA 0.063 nan 4.556 nan 0.000 0.266 35 H C -1.210 173.764 175.328 -0.590 0.000 0.988 35 H CA 0.654 56.485 56.048 -0.361 0.000 1.147 35 H CB 0.204 29.622 29.762 -0.573 0.000 1.365 35 H HN -0.710 7.419 8.280 -0.149 0.061 0.589 36 F N -2.441 117.622 119.950 0.188 0.000 2.598 36 F HA 0.169 nan 4.527 nan 0.000 0.327 36 F C -1.543 174.328 175.800 0.117 0.000 1.057 36 F CA -1.936 56.151 58.000 0.144 0.000 0.957 36 F CB 2.900 41.990 39.000 0.150 0.000 1.278 36 F HN -0.595 7.810 8.300 0.274 0.059 0.484 37 A N -0.104 122.895 122.820 0.298 0.000 2.292 37 A HA 0.302 nan 4.320 nan 0.000 0.265 37 A C 1.553 179.254 177.584 0.194 0.000 1.133 37 A CA 0.158 52.309 52.037 0.190 0.000 0.807 37 A CB 0.740 19.831 19.000 0.151 0.000 1.102 37 A HN 0.415 8.769 8.150 0.339 0.000 0.502 38 T N -5.671 108.966 114.554 0.139 0.000 2.962 38 T HA -0.226 nan 4.350 nan 0.000 0.270 38 T C 0.771 175.538 174.700 0.112 0.000 1.088 38 T CA 1.652 63.834 62.100 0.137 0.000 1.127 38 T CB -0.195 68.731 68.868 0.098 0.000 0.883 38 T HN 0.110 8.419 8.240 0.114 0.000 0.493 39 C N 2.443 121.784 119.300 0.068 0.000 2.977 39 C HA -0.289 nan 4.460 nan 0.000 0.252 39 C C -0.560 174.216 174.990 -0.358 0.000 1.310 39 C CA -1.081 57.901 59.018 -0.061 0.000 2.393 39 C CB -3.126 24.604 27.740 -0.017 0.000 1.512 39 C HN -0.193 8.063 8.230 0.114 0.042 0.453 40 P HA -0.280 nan 4.420 nan 0.000 0.218 40 P C 1.048 178.110 177.300 -0.396 0.000 1.146 40 P CA 2.710 65.704 63.100 -0.176 0.000 0.813 40 P CB 0.084 31.753 31.700 -0.052 0.000 0.778 41 S N -1.186 114.139 115.700 -0.625 0.000 2.453 41 S HA -0.167 nan 4.470 nan 0.000 0.231 41 S C 1.520 175.523 174.600 -0.995 0.000 1.005 41 S CA 3.223 60.828 58.200 -0.991 0.000 0.949 41 S CB 0.053 62.450 63.200 -1.338 0.000 0.774 41 S HN -0.293 7.970 8.310 -0.541 -0.278 0.510 42 V N 0.098 119.328 119.914 -1.139 0.000 2.759 42 V HA -0.263 nan 4.120 nan 0.000 0.256 42 V C 0.847 176.645 176.094 -0.493 0.000 1.080 42 V CA 3.247 65.006 62.300 -0.902 0.000 1.101 42 V CB -0.413 30.830 31.823 -0.967 0.000 0.698 42 V HN -0.096 7.233 8.190 -1.202 0.139 0.477 43 Y N -5.954 114.276 120.300 -0.117 0.000 2.444 43 Y HA 0.146 nan 4.550 nan 0.000 0.249 43 Y C 0.191 176.092 175.900 0.002 0.000 1.134 43 Y CA -2.624 55.468 58.100 -0.014 0.000 1.261 43 Y CB -0.169 38.285 38.460 -0.010 0.000 1.143 43 Y HN -0.823 6.953 8.280 -0.775 0.039 0.523 44 E N 0.261 120.482 120.200 0.035 0.000 2.338 44 E HA -0.018 nan 4.350 nan 0.000 0.272 44 E C -0.869 175.792 176.600 0.101 0.000 1.029 44 E CA -0.458 55.989 56.400 0.079 0.000 0.872 44 E CB 1.006 30.768 29.700 0.102 0.000 1.015 44 E HN -0.947 7.226 8.360 -0.130 0.108 0.417 45 A N 2.230 125.104 122.820 0.089 0.000 2.409 45 A HA -0.072 nan 4.320 nan 0.000 0.267 45 A C -0.388 177.231 177.584 0.058 0.000 1.127 45 A CA -0.112 51.962 52.037 0.062 0.000 0.795 45 A CB 0.030 19.045 19.000 0.024 0.000 1.061 45 A HN 0.266 8.465 8.150 0.081 0.000 0.502 46 N N 1.734 120.469 118.700 0.059 0.000 2.714 46 N HA -0.477 nan 4.740 nan 0.000 0.253 46 N C -0.742 174.814 175.510 0.077 0.000 1.024 46 N CA 1.302 54.386 53.050 0.057 0.000 0.726 46 N CB -1.197 37.294 38.487 0.006 0.000 0.908 46 N HN 0.134 8.445 8.380 0.063 0.107 0.542 47 H N 1.041 120.112 119.070 0.002 0.000 2.928 47 H HA 0.045 nan 4.556 nan 0.000 0.338 47 H C -0.888 174.432 175.328 -0.013 0.000 1.047 47 H CA -0.390 55.645 56.048 -0.022 0.000 1.435 47 H CB 0.646 30.369 29.762 -0.065 0.000 1.428 47 H HN -0.458 7.947 8.280 0.208 0.000 0.590 48 P HA -0.258 nan 4.420 nan 0.000 0.217 48 P C -0.291 176.958 177.300 -0.085 0.000 1.162 48 P CA 1.580 64.548 63.100 -0.219 0.000 0.901 48 P CB 0.463 31.976 31.700 -0.311 0.000 0.793 49 G N -4.457 104.328 108.800 -0.026 0.000 2.456 49 G HA2 -0.122 nan 3.960 nan 0.000 0.213 49 G HA3 -0.122 nan 3.960 nan 0.000 0.213 49 G C 0.117 175.077 174.900 0.100 0.000 1.215 49 G CA 0.437 45.587 45.100 0.082 0.000 0.805 49 G HN 0.025 8.234 8.290 -0.135 0.000 0.537 50 L N 1.147 122.461 121.223 0.153 0.000 2.436 50 L HA -0.061 nan 4.340 nan 0.000 0.244 50 L C -1.053 175.893 176.870 0.127 0.000 1.396 50 L CA -0.456 54.436 54.840 0.087 0.000 1.217 50 L CB -1.790 40.232 42.059 -0.062 0.000 1.420 50 L HN -0.091 8.315 8.230 0.293 0.000 0.434 51 E N 3.254 123.503 120.200 0.082 0.000 1.993 51 E HA 0.057 nan 4.350 nan 0.000 0.271 51 E C -1.087 175.535 176.600 0.037 0.000 1.008 51 E CA -1.146 55.294 56.400 0.067 0.000 0.814 51 E CB 0.732 30.453 29.700 0.036 0.000 1.098 51 E HN 0.025 8.378 8.360 0.061 0.043 0.407 52 I N 8.583 129.189 120.570 0.060 0.000 2.416 52 I HA 0.159 nan 4.170 nan 0.000 0.288 52 I C -2.031 174.109 176.117 0.038 0.000 1.051 52 I CA -2.989 58.275 61.300 -0.059 0.000 1.375 52 I CB 0.227 38.098 38.000 -0.216 0.000 1.407 52 I HN -0.136 8.159 8.210 0.143 0.000 0.516 53 P HA -0.057 nan 4.420 nan 0.000 0.265 53 P C -1.321 176.044 177.300 0.108 0.000 1.193 53 P CA 0.282 63.401 63.100 0.032 0.000 0.765 53 P CB 0.331 32.027 31.700 -0.006 0.000 0.823 54 N N -2.402 116.367 118.700 0.116 0.000 2.721 54 N HA -0.377 nan 4.740 nan 0.000 0.249 54 N C -1.359 174.317 175.510 0.277 0.000 1.072 54 N CA 1.212 54.351 53.050 0.148 0.000 0.710 54 N CB -1.309 37.258 38.487 0.132 0.000 0.993 54 N HN 0.280 8.709 8.380 0.082 0.000 0.547 55 F N -0.847 119.132 119.950 0.050 0.000 2.689 55 F HA 0.084 nan 4.527 nan 0.000 0.332 55 F C -2.528 173.312 175.800 0.066 0.000 1.209 55 F CA -0.296 57.753 58.000 0.081 0.000 1.028 55 F CB 2.530 41.609 39.000 0.133 0.000 1.291 55 F HN -0.718 7.708 8.300 0.219 0.005 0.500 56 K N 6.182 126.289 120.400 -0.488 0.000 2.087 56 K HA 0.502 nan 4.320 nan 0.000 0.255 56 K C -0.713 175.357 176.600 -0.885 0.000 0.988 56 K CA -0.985 55.047 56.287 -0.426 0.000 0.915 56 K CB 1.929 34.283 32.500 -0.243 0.000 1.043 56 K HN 0.163 8.136 8.250 -0.461 0.000 0.457 57 G N -0.240 108.291 108.800 -0.448 0.000 2.612 57 G HA2 -0.180 nan 3.960 nan 0.000 0.686 57 G HA3 -0.180 nan 3.960 nan 0.000 0.686 57 G C -0.738 174.156 174.900 -0.010 0.000 1.274 57 G CA -0.914 43.987 45.100 -0.332 0.000 0.849 57 G HN -0.111 8.287 8.290 -0.237 -0.251 0.595 58 S N 0.228 116.042 115.700 0.190 0.000 2.608 58 S HA 0.244 nan 4.470 nan 0.000 0.261 58 S C 0.683 175.560 174.600 0.462 0.000 1.314 58 S CA -0.381 57.996 58.200 0.295 0.000 0.992 58 S CB 1.497 64.853 63.200 0.261 0.000 0.935 58 S HN -0.300 8.317 8.310 0.171 -0.205 0.564 59 F N 2.374 122.426 119.950 0.171 0.000 2.146 59 F HA -0.210 nan 4.527 nan 0.000 0.298 59 F C 0.876 176.790 175.800 0.190 0.000 1.096 59 F CA 3.656 61.739 58.000 0.137 0.000 1.275 59 F CB 0.323 39.298 39.000 -0.043 0.000 1.008 59 F HN 0.716 9.228 8.300 0.354 0.000 0.480 60 L N -0.522 120.883 121.223 0.304 0.000 2.017 60 L HA -0.435 nan 4.340 nan 0.000 0.208 60 L C 1.225 178.184 176.870 0.150 0.000 1.073 60 L CA 3.630 58.601 54.840 0.219 0.000 0.745 60 L CB -0.478 41.779 42.059 0.330 0.000 0.894 60 L HN -0.467 7.979 8.230 0.360 0.000 0.432 61 D N -0.795 119.757 120.400 0.254 0.000 2.133 61 D HA -0.385 nan 4.640 nan 0.000 0.195 61 D C 2.237 178.537 176.300 0.001 0.000 0.997 61 D CA 3.487 57.636 54.000 0.248 0.000 0.840 61 D CB -0.569 40.492 40.800 0.434 0.000 0.947 61 D HN -0.050 8.507 8.370 0.313 0.000 0.452 62 W N 0.791 122.017 121.300 -0.124 0.000 2.354 62 W HA -0.405 nan 4.660 nan 0.000 0.315 62 W C 1.174 177.404 176.519 -0.483 0.000 1.206 62 W CA 4.627 61.602 57.345 -0.618 0.000 1.290 62 W CB 0.024 29.011 29.460 -0.788 0.000 1.152 62 W HN -0.352 8.050 8.180 0.376 0.004 0.489 63 A N -1.736 120.953 122.820 -0.217 0.000 1.902 63 A HA -0.371 nan 4.320 nan 0.000 0.217 63 A C 2.074 179.458 177.584 -0.332 0.000 1.181 63 A CA 3.034 54.895 52.037 -0.293 0.000 0.623 63 A CB -0.909 17.986 19.000 -0.174 0.000 0.818 63 A HN -0.151 7.953 8.150 -0.076 0.000 0.443 64 L N -1.851 119.229 121.223 -0.238 0.000 2.023 64 L HA -0.267 nan 4.340 nan 0.000 0.205 64 L C 1.515 178.209 176.870 -0.294 0.000 1.073 64 L CA 2.482 57.225 54.840 -0.162 0.000 0.745 64 L CB -0.537 41.536 42.059 0.024 0.000 0.900 64 L HN 0.339 8.358 8.230 -0.173 0.108 0.435 65 S N -0.395 114.892 115.700 -0.688 0.000 2.374 65 S HA -0.526 nan 4.470 nan 0.000 0.227 65 S C 2.422 176.688 174.600 -0.556 0.000 1.037 65 S CA 3.527 61.200 58.200 -0.878 0.000 1.024 65 S CB -0.724 61.740 63.200 -1.227 0.000 0.861 65 S HN 0.226 7.970 8.310 -0.761 0.110 0.456 66 N N 2.615 120.892 118.700 -0.705 0.000 2.120 66 N HA -0.254 nan 4.740 nan 0.000 0.188 66 N C 2.244 177.498 175.510 -0.425 0.000 1.024 66 N CA 3.210 55.865 53.050 -0.659 0.000 0.852 66 N CB 0.191 38.060 38.487 -1.029 0.000 1.003 66 N HN -0.251 7.617 8.380 -0.848 0.002 0.424 67 L N 0.527 121.517 121.223 -0.388 0.000 2.046 67 L HA -0.314 nan 4.340 nan 0.000 0.208 67 L C 1.288 177.947 176.870 -0.352 0.000 1.077 67 L CA 3.215 57.820 54.840 -0.391 0.000 0.747 67 L CB -0.172 41.672 42.059 -0.359 0.000 0.896 67 L HN -0.309 7.593 8.230 -0.408 0.083 0.432 68 E N -0.277 119.845 120.200 -0.130 0.000 2.077 68 E HA -0.405 nan 4.350 nan 0.000 0.193 68 E C 2.767 179.438 176.600 0.118 0.000 0.989 68 E CA 3.517 59.996 56.400 0.132 0.000 0.800 68 E CB -0.147 29.678 29.700 0.210 0.000 0.746 68 E HN -0.160 8.112 8.360 -0.147 0.000 0.452 69 I N -0.869 119.681 120.570 -0.033 0.000 2.286 69 I HA -0.454 nan 4.170 nan 0.000 0.248 69 I C 2.315 178.422 176.117 -0.017 0.000 1.115 69 I CA 3.532 64.814 61.300 -0.030 0.000 1.392 69 I CB -0.398 37.541 38.000 -0.102 0.000 1.065 69 I HN -0.169 7.966 8.210 -0.125 0.000 0.418 70 A N 0.374 123.166 122.820 -0.048 0.000 1.855 70 A HA -0.317 nan 4.320 nan 0.000 0.215 70 A C 1.778 179.416 177.584 0.089 0.000 1.191 70 A CA 3.181 55.218 52.037 0.001 0.000 0.613 70 A CB -1.092 17.898 19.000 -0.016 0.000 0.829 70 A HN -0.414 7.657 8.150 -0.116 0.010 0.442 71 H N -1.572 117.474 119.070 -0.040 0.000 2.387 71 H HA -0.369 nan 4.556 nan 0.000 0.299 71 H C 2.936 178.196 175.328 -0.113 0.000 1.099 71 H CA 2.471 58.467 56.048 -0.085 0.000 1.315 71 H CB 0.068 29.772 29.762 -0.096 0.000 1.380 71 H HN 0.111 8.428 8.280 0.060 0.000 0.513 72 S N -0.939 114.847 115.700 0.144 0.000 2.399 72 S HA -0.287 nan 4.470 nan 0.000 0.231 72 S C 2.269 176.827 174.600 -0.069 0.000 1.022 72 S CA 3.741 62.019 58.200 0.131 0.000 0.983 72 S CB -0.688 62.661 63.200 0.249 0.000 0.803 72 S HN 0.432 8.851 8.310 0.207 0.015 0.480 73 R N 0.021 120.404 120.500 -0.195 0.000 2.148 73 R HA -0.122 nan 4.340 nan 0.000 0.223 73 R C 0.637 176.492 176.300 -0.742 0.000 1.088 73 R CA 2.256 58.041 56.100 -0.526 0.000 0.985 73 R CB 0.281 30.184 30.300 -0.661 0.000 0.880 73 R HN -0.594 7.584 8.270 -0.122 0.018 0.451 74 I N -6.860 113.456 120.570 -0.424 0.000 3.801 74 I HA 0.219 nan 4.170 nan 0.000 0.338 74 I C -0.886 175.122 176.117 -0.182 0.000 1.513 74 I CA -0.896 60.234 61.300 -0.283 0.000 1.197 74 I CB -1.315 36.600 38.000 -0.142 0.000 1.300 74 I HN -0.653 7.255 8.210 -0.274 0.138 0.433 75 R N -3.657 116.744 120.500 -0.164 0.000 3.863 75 R HA -0.466 nan 4.340 nan 0.000 0.313 75 R C 1.091 177.308 176.300 -0.138 0.000 1.202 75 R CA 1.499 57.543 56.100 -0.094 0.000 0.852 75 R CB -3.071 27.204 30.300 -0.041 0.000 1.292 75 R HN -0.130 7.909 8.270 -0.207 0.107 0.519 76 R N -0.070 120.281 120.500 -0.248 0.000 2.083 76 R HA -0.305 nan 4.340 nan 0.000 0.237 76 R C 0.627 176.571 176.300 -0.593 0.000 1.137 76 R CA 3.549 59.348 56.100 -0.502 0.000 0.951 76 R CB 0.006 29.846 30.300 -0.766 0.000 0.851 76 R HN -0.270 7.835 8.270 -0.209 0.039 0.434 77 F N -5.145 114.781 119.950 -0.040 0.000 2.693 77 F HA 0.109 nan 4.527 nan 0.000 0.303 77 F C 0.348 176.103 175.800 -0.075 0.000 1.143 77 F CA 0.148 58.110 58.000 -0.064 0.000 1.389 77 F CB -1.144 37.824 39.000 -0.053 0.000 1.060 77 F HN -0.243 7.996 8.300 -0.102 0.000 0.535 78 E N -0.826 119.390 120.200 0.028 0.000 2.230 78 E HA -0.109 nan 4.350 nan 0.000 0.192 78 E C 0.259 176.796 176.600 -0.105 0.000 0.987 78 E CA 0.650 57.077 56.400 0.045 0.000 0.841 78 E CB 0.227 30.011 29.700 0.141 0.000 0.783 78 E HN -0.538 7.738 8.360 -0.017 0.073 0.481 79 S N 0.518 116.073 115.700 -0.241 0.000 2.549 79 S HA 0.102 nan 4.470 nan 0.000 0.283 79 S C 0.114 174.389 174.600 -0.543 0.000 1.320 79 S CA -2.519 55.283 58.200 -0.662 0.000 1.058 79 S CB 0.780 63.683 63.200 -0.495 0.000 0.882 79 S HN -0.680 7.505 8.310 -0.154 0.032 0.498 80 P HA -0.080 nan 4.420 nan 0.000 0.226 80 P C -0.774 176.424 177.300 -0.170 0.000 1.153 80 P CA 1.649 64.554 63.100 -0.325 0.000 0.777 80 P CB 0.065 31.671 31.700 -0.156 0.000 0.794 81 D N -4.330 115.825 120.400 -0.409 0.000 2.342 81 D HA -0.029 nan 4.640 nan 0.000 0.221 81 D C -0.361 175.915 176.300 -0.040 0.000 1.101 81 D CA -0.876 53.065 54.000 -0.100 0.000 0.837 81 D CB -0.030 40.636 40.800 -0.223 0.000 0.938 81 D HN -0.492 7.362 8.370 -0.797 0.038 0.508 82 E N 0.059 120.201 120.200 -0.097 0.000 2.185 82 E HA 0.229 nan 4.350 nan 0.000 0.261 82 E C -1.118 175.574 176.600 0.153 0.000 0.879 82 E CA -0.942 55.466 56.400 0.013 0.000 0.756 82 E CB 1.990 31.610 29.700 -0.134 0.000 1.152 82 E HN -0.631 7.567 8.360 -0.165 0.064 0.416 83 T N 6.334 120.928 114.554 0.067 0.000 2.770 83 T HA 0.415 nan 4.350 nan 0.000 0.283 83 T C -2.698 171.859 174.700 -0.239 0.000 0.988 83 T CA -2.583 59.411 62.100 -0.176 0.000 0.957 83 T CB 0.871 69.363 68.868 -0.627 0.000 0.930 83 T HN 0.011 8.280 8.240 0.050 0.000 0.443 84 P HA 0.181 nan 4.420 nan 0.000 0.274 84 P C -1.560 175.426 177.300 -0.522 0.000 1.231 84 P CA -0.645 61.973 63.100 -0.803 0.000 0.790 84 P CB 1.113 32.091 31.700 -1.203 0.000 0.951 85 F N -1.896 117.874 119.950 -0.301 0.000 2.446 85 F HA 0.021 nan 4.527 nan 0.000 0.292 85 F C 0.205 175.515 175.800 -0.818 0.000 1.096 85 F CA 2.181 59.910 58.000 -0.452 0.000 1.438 85 F CB 1.918 40.687 39.000 -0.385 0.000 1.107 85 F HN 0.196 9.011 8.300 -0.038 -0.537 0.546 86 F N -3.401 116.548 119.950 -0.002 0.000 2.530 86 F HA 0.490 nan 4.527 nan 0.000 0.318 86 F C -1.415 174.302 175.800 -0.137 0.000 1.356 86 F CA -2.970 55.006 58.000 -0.040 0.000 1.135 86 F CB -0.392 38.601 39.000 -0.012 0.000 1.315 86 F HN -0.460 8.164 8.300 0.071 -0.282 0.549 87 P HA -0.233 nan 4.420 nan 0.000 0.217 87 P C -0.581 176.673 177.300 -0.076 0.000 1.148 87 P CA 2.374 65.374 63.100 -0.166 0.000 0.828 87 P CB -0.349 31.245 31.700 -0.176 0.000 0.783 88 D N -5.565 114.826 120.400 -0.015 0.000 2.277 88 D HA -0.142 nan 4.640 nan 0.000 0.208 88 D C 0.669 176.986 176.300 0.028 0.000 0.962 88 D CA 0.999 55.005 54.000 0.009 0.000 0.865 88 D CB -0.450 40.366 40.800 0.027 0.000 0.939 88 D HN 0.238 8.574 8.370 -0.002 0.032 0.510 89 K N -1.236 119.198 120.400 0.056 0.000 2.262 89 K HA 0.038 nan 4.320 nan 0.000 0.200 89 K C 0.904 177.507 176.600 0.004 0.000 1.049 89 K CA -0.474 55.836 56.287 0.038 0.000 0.979 89 K CB 0.598 33.130 32.500 0.053 0.000 0.773 89 K HN -0.017 8.110 8.250 0.088 0.175 0.474 90 I N -2.085 118.480 120.570 -0.008 0.000 2.836 90 I HA -0.070 nan 4.170 nan 0.000 0.285 90 I C -0.724 175.400 176.117 0.011 0.000 1.174 90 I CA 0.361 61.662 61.300 0.001 0.000 1.405 90 I CB 0.215 38.199 38.000 -0.028 0.000 1.385 90 I HN -0.696 7.500 8.210 -0.023 0.000 0.594 91 Q N 3.646 123.460 119.800 0.022 0.000 2.293 91 Q HA 0.246 nan 4.340 nan 0.000 0.216 91 Q C -0.735 175.271 176.000 0.011 0.000 1.003 91 Q CA -1.235 54.574 55.803 0.010 0.000 0.995 91 Q CB 1.547 30.283 28.738 -0.003 0.000 1.172 91 Q HN 0.320 8.612 8.270 0.038 0.000 0.518 92 K N -0.314 120.087 120.400 0.002 0.000 2.098 92 K HA 0.220 nan 4.320 nan 0.000 0.261 92 K C -0.070 176.501 176.600 -0.048 0.000 0.987 92 K CA -1.291 54.996 56.287 -0.000 0.000 0.916 92 K CB 0.674 33.185 32.500 0.017 0.000 1.039 92 K HN 0.141 8.395 8.250 0.007 0.000 0.455 93 S N -0.003 115.661 115.700 -0.060 0.000 2.585 93 S HA 0.216 nan 4.470 nan 0.000 0.273 93 S C 0.595 175.161 174.600 -0.056 0.000 1.339 93 S CA 0.380 58.488 58.200 -0.154 0.000 1.028 93 S CB 0.552 63.692 63.200 -0.101 0.000 0.906 93 S HN 0.185 8.481 8.310 -0.023 0.000 0.528 94 F N -2.446 117.516 119.950 0.020 0.000 2.653 94 F HA 0.434 nan 4.527 nan 0.000 0.304 94 F C -1.390 174.415 175.800 0.008 0.000 1.092 94 F CA -1.643 56.365 58.000 0.013 0.000 1.279 94 F CB 0.131 39.138 39.000 0.012 0.000 1.044 94 F HN 0.464 8.338 8.300 -0.710 0.000 0.564 95 L N 0.828 122.230 121.223 0.298 0.000 2.334 95 L HA 0.414 nan 4.340 nan 0.000 0.270 95 L C -2.386 174.543 176.870 0.099 0.000 1.018 95 L CA -2.814 52.156 54.840 0.217 0.000 0.811 95 L CB 0.978 43.133 42.059 0.159 0.000 1.271 95 L HN -0.660 7.548 8.230 0.094 0.078 0.443 96 P HA 0.062 nan 4.420 nan 0.000 0.267 96 P C -0.791 176.517 177.300 0.012 0.000 1.205 96 P CA -0.067 63.053 63.100 0.033 0.000 0.765 96 P CB 0.353 32.066 31.700 0.021 0.000 0.828 97 S N 1.916 117.619 115.700 0.005 0.000 2.585 97 S HA 0.303 nan 4.470 nan 0.000 0.273 97 S C -0.153 174.412 174.600 -0.058 0.000 1.339 97 S CA 0.013 58.207 58.200 -0.011 0.000 1.028 97 S CB 0.736 63.941 63.200 0.009 0.000 0.906 97 S HN 0.035 8.353 8.310 0.013 0.000 0.528 98 I N 3.402 123.901 120.570 -0.118 0.000 2.304 98 I HA -0.011 nan 4.170 nan 0.000 0.291 98 I C -1.021 174.928 176.117 -0.279 0.000 1.018 98 I CA -0.561 60.576 61.300 -0.272 0.000 1.260 98 I CB 0.904 38.603 38.000 -0.502 0.000 1.390 98 I HN -0.108 8.218 8.210 -0.080 -0.164 0.475 99 N N 8.095 126.685 118.700 -0.183 0.000 2.549 99 N HA -0.029 nan 4.740 nan 0.000 0.267 99 N C -1.264 174.204 175.510 -0.069 0.000 1.182 99 N CA 0.006 53.009 53.050 -0.078 0.000 1.019 99 N CB -0.004 38.462 38.487 -0.034 0.000 1.380 99 N HN 0.364 8.649 8.380 -0.158 0.000 0.505 100 Y N 3.631 123.949 120.300 0.030 0.000 2.511 100 Y HA 0.009 nan 4.550 nan 0.000 0.332 100 Y C -1.135 174.794 175.900 0.049 0.000 1.177 100 Y CA -1.318 56.812 58.100 0.050 0.000 1.422 100 Y CB -0.200 38.290 38.460 0.051 0.000 1.271 100 Y HN -0.456 7.897 8.280 0.122 0.000 0.550 101 P HA -0.021 nan 4.420 nan 0.000 0.273 101 P C -1.616 175.767 177.300 0.139 0.000 1.250 101 P CA -0.780 62.406 63.100 0.143 0.000 0.793 101 P CB 0.622 32.398 31.700 0.127 0.000 1.011 102 Q N 0.964 120.818 119.800 0.090 0.000 2.441 102 Q HA 0.027 nan 4.340 nan 0.000 0.234 102 Q C -0.712 175.328 176.000 0.067 0.000 1.078 102 Q CA -0.212 55.629 55.803 0.063 0.000 0.907 102 Q CB -0.403 28.356 28.738 0.036 0.000 1.269 102 Q HN 0.253 8.569 8.270 0.076 0.000 0.502 103 I N 4.616 125.238 120.570 0.085 0.000 2.364 103 I HA -0.168 nan 4.170 nan 0.000 0.241 103 I C -0.481 175.669 176.117 0.056 0.000 1.082 103 I CA 1.144 62.505 61.300 0.101 0.000 1.401 103 I CB 0.590 38.705 38.000 0.192 0.000 1.126 103 I HN 0.052 8.317 8.210 0.092 0.000 0.429 104 L N -1.942 119.277 121.223 -0.006 0.000 2.416 104 L HA 0.130 nan 4.340 nan 0.000 0.262 104 L C -0.291 176.522 176.870 -0.094 0.000 1.093 104 L CA -1.370 53.441 54.840 -0.047 0.000 0.801 104 L CB 0.854 42.780 42.059 -0.222 0.000 1.191 104 L HN -0.889 7.335 8.230 -0.009 0.000 0.459 105 A N 0.614 123.328 122.820 -0.176 0.000 2.531 105 A HA 0.112 nan 4.320 nan 0.000 0.236 105 A C -1.173 176.091 177.584 -0.533 0.000 1.062 105 A CA -1.254 50.525 52.037 -0.429 0.000 0.760 105 A CB -0.704 17.829 19.000 -0.779 0.000 0.995 105 A HN 0.036 8.182 8.150 -0.006 0.000 0.501 106 P HA -0.198 nan 4.420 nan 0.000 0.221 106 P C -1.353 175.848 177.300 -0.164 0.000 1.141 106 P CA 2.487 65.479 63.100 -0.180 0.000 0.794 106 P CB -0.199 31.464 31.700 -0.061 0.000 0.764 107 Y N -7.777 112.488 120.300 -0.058 0.000 2.466 107 Y HA 0.239 nan 4.550 nan 0.000 0.272 107 Y C 0.777 176.655 175.900 -0.036 0.000 1.169 107 Y CA -2.590 55.475 58.100 -0.058 0.000 1.285 107 Y CB -1.662 36.747 38.460 -0.084 0.000 1.078 107 Y HN -0.542 7.121 8.280 -0.925 0.062 0.523 108 A N 2.964 125.579 122.820 -0.341 0.000 1.903 108 A HA -0.258 nan 4.320 nan 0.000 0.219 108 A C -0.560 176.999 177.584 -0.043 0.000 1.191 108 A CA 4.554 56.509 52.037 -0.136 0.000 0.638 108 A CB -2.569 16.309 19.000 -0.204 0.000 0.823 108 A HN 0.571 8.229 8.150 -0.528 0.175 0.451 109 P HA -0.153 nan 4.420 nan 0.000 0.228 109 P C 0.149 177.425 177.300 -0.041 0.000 1.151 109 P CA 1.741 64.798 63.100 -0.072 0.000 0.770 109 P CB -0.689 30.969 31.700 -0.070 0.000 0.786 110 E N -2.442 117.774 120.200 0.026 0.000 2.299 110 E HA -0.029 nan 4.350 nan 0.000 0.193 110 E C 0.246 176.883 176.600 0.062 0.000 0.998 110 E CA 0.907 57.327 56.400 0.033 0.000 0.851 110 E CB 0.612 30.349 29.700 0.061 0.000 0.795 110 E HN -0.086 8.142 8.360 0.066 0.172 0.492 111 V N 2.413 122.403 119.914 0.126 0.000 2.359 111 V HA -0.119 nan 4.120 nan 0.000 0.248 111 V C -1.549 174.678 176.094 0.221 0.000 1.091 111 V CA 0.347 62.777 62.300 0.217 0.000 1.103 111 V CB -2.316 29.657 31.823 0.250 0.000 1.176 111 V HN -0.568 7.568 8.190 0.131 0.133 0.488 112 N N 5.931 124.757 118.700 0.211 0.000 2.617 112 N HA 0.157 nan 4.740 nan 0.000 0.263 112 N C -0.697 174.950 175.510 0.229 0.000 1.074 112 N CA -0.832 52.318 53.050 0.166 0.000 0.841 112 N CB 1.803 40.239 38.487 -0.086 0.000 1.221 112 N HN -0.380 8.076 8.380 0.144 0.010 0.529 113 Y N 4.090 124.526 120.300 0.227 0.000 2.537 113 Y HA 0.044 nan 4.550 nan 0.000 0.303 113 Y C 0.456 176.360 175.900 0.008 0.000 1.176 113 Y CA -1.021 57.104 58.100 0.042 0.000 1.273 113 Y CB -0.748 37.676 38.460 -0.060 0.000 1.110 113 Y HN -0.016 8.924 8.280 1.100 0.000 0.518 114 N N 2.048 120.795 118.700 0.078 0.000 2.166 114 N HA -0.356 nan 4.740 nan 0.000 0.186 114 N C 1.591 177.129 175.510 0.048 0.000 1.019 114 N CA 3.643 56.623 53.050 -0.117 0.000 0.856 114 N CB -0.715 37.389 38.487 -0.640 0.000 0.993 114 N HN -0.061 8.612 8.380 0.056 -0.259 0.426 115 D N -1.221 119.175 120.400 -0.007 0.000 2.123 115 D HA -0.250 nan 4.640 nan 0.000 0.196 115 D C 2.183 178.511 176.300 0.048 0.000 0.992 115 D CA 3.669 57.677 54.000 0.014 0.000 0.833 115 D CB -0.465 40.305 40.800 -0.051 0.000 0.954 115 D HN 0.360 8.692 8.370 -0.064 0.000 0.455 116 K N -0.044 120.377 120.400 0.035 0.000 2.103 116 K HA -0.181 nan 4.320 nan 0.000 0.204 116 K C 2.090 178.751 176.600 0.102 0.000 1.052 116 K CA 2.658 58.977 56.287 0.053 0.000 0.945 116 K CB -0.102 32.427 32.500 0.049 0.000 0.722 116 K HN -0.843 7.403 8.250 0.009 0.010 0.443 117 I N -0.180 120.476 120.570 0.144 0.000 2.226 117 I HA -0.576 nan 4.170 nan 0.000 0.245 117 I C 1.714 177.971 176.117 0.234 0.000 1.100 117 I CA 3.922 65.331 61.300 0.183 0.000 1.374 117 I CB -0.111 38.009 38.000 0.201 0.000 1.057 117 I HN -0.177 8.041 8.210 0.139 0.075 0.413 118 K N -0.586 119.978 120.400 0.274 0.000 2.097 118 K HA -0.362 nan 4.320 nan 0.000 0.205 118 K C 2.285 178.963 176.600 0.130 0.000 1.050 118 K CA 3.519 59.919 56.287 0.190 0.000 0.938 118 K CB -0.259 32.322 32.500 0.134 0.000 0.718 118 K HN 0.003 8.443 8.250 0.317 0.000 0.442 119 K N -1.017 119.440 120.400 0.095 0.000 2.025 119 K HA -0.207 nan 4.320 nan 0.000 0.207 119 K C 2.383 178.996 176.600 0.022 0.000 1.049 119 K CA 3.053 59.365 56.287 0.042 0.000 0.933 119 K CB 0.093 32.612 32.500 0.032 0.000 0.714 119 K HN -0.681 7.619 8.250 0.109 0.015 0.438 120 V N -3.249 116.694 119.914 0.049 0.000 2.871 120 V HA -0.145 nan 4.120 nan 0.000 0.256 120 V C 1.792 177.889 176.094 0.006 0.000 1.082 120 V CA 2.902 65.213 62.300 0.018 0.000 1.105 120 V CB -1.328 30.512 31.823 0.030 0.000 0.713 120 V HN -0.215 8.021 8.190 0.076 0.000 0.473 121 Y N 3.043 123.322 120.300 -0.036 0.000 2.133 121 Y HA -0.404 nan 4.550 nan 0.000 0.287 121 Y C 1.053 176.869 175.900 -0.140 0.000 1.134 121 Y CA 3.328 61.397 58.100 -0.053 0.000 1.133 121 Y CB 0.368 38.818 38.460 -0.018 0.000 0.987 121 Y HN -0.525 7.850 8.280 0.198 0.024 0.502 122 I N -2.573 117.827 120.570 -0.282 0.000 2.179 122 I HA -0.476 nan 4.170 nan 0.000 0.242 122 I C 1.397 177.327 176.117 -0.312 0.000 1.088 122 I CA 3.344 64.375 61.300 -0.449 0.000 1.357 122 I CB 0.052 37.851 38.000 -0.335 0.000 1.051 122 I HN -0.454 7.736 8.210 -0.033 0.000 0.409 123 E N -3.156 116.936 120.200 -0.181 0.000 2.076 123 E HA -0.130 nan 4.350 nan 0.000 0.190 123 E C 1.281 177.797 176.600 -0.139 0.000 0.979 123 E CA 1.877 58.201 56.400 -0.127 0.000 0.807 123 E CB 0.454 30.111 29.700 -0.072 0.000 0.761 123 E HN -0.250 8.028 8.360 -0.136 0.000 0.454 124 K N -4.266 116.046 120.400 -0.146 0.000 2.354 124 K HA 0.122 nan 4.320 nan 0.000 0.194 124 K C 1.489 177.964 176.600 -0.208 0.000 1.045 124 K CA 1.034 57.231 56.287 -0.150 0.000 1.026 124 K CB 1.391 33.830 32.500 -0.102 0.000 0.866 124 K HN -0.158 7.890 8.250 -0.134 0.121 0.530 125 I N -0.092 120.314 120.570 -0.273 0.000 2.729 125 I HA -0.198 nan 4.170 nan 0.000 0.256 125 I C 1.344 177.208 176.117 -0.420 0.000 1.115 125 I CA 2.832 63.923 61.300 -0.349 0.000 1.446 125 I CB 0.972 38.786 38.000 -0.309 0.000 1.176 125 I HN -0.645 7.392 8.210 -0.288 0.000 0.446 126 I N 0.240 120.497 120.570 -0.521 0.000 2.194 126 I HA -0.297 nan 4.170 nan 0.000 0.246 126 I C -0.601 175.403 176.117 -0.189 0.000 1.093 126 I CA 4.333 65.414 61.300 -0.364 0.000 1.355 126 I CB -3.486 34.316 38.000 -0.329 0.000 1.046 126 I HN 0.051 7.875 8.210 -0.642 0.000 0.413 127 P HA -0.202 nan 4.420 nan 0.000 0.216 127 P C 0.379 177.598 177.300 -0.134 0.000 1.150 127 P CA 2.386 65.411 63.100 -0.125 0.000 0.837 127 P CB -0.254 31.364 31.700 -0.136 0.000 0.786 128 L N -5.915 115.180 121.223 -0.213 0.000 2.270 128 L HA -0.133 nan 4.340 nan 0.000 0.210 128 L C 0.870 177.716 176.870 -0.040 0.000 1.104 128 L CA 1.426 56.130 54.840 -0.227 0.000 0.804 128 L CB 0.496 42.322 42.059 -0.389 0.000 0.937 128 L HN -0.729 7.352 8.230 -0.249 0.000 0.450 129 I N -8.388 112.119 120.570 -0.104 0.000 4.035 129 I HA 0.146 nan 4.170 nan 0.000 0.321 129 I C 0.383 176.511 176.117 0.019 0.000 1.289 129 I CA -0.138 61.130 61.300 -0.054 0.000 1.236 129 I CB 1.111 39.000 38.000 -0.185 0.000 1.076 129 I HN -0.671 7.339 8.210 -0.170 0.097 0.418 130 S N 1.193 116.908 115.700 0.025 0.000 2.576 130 S HA -0.070 nan 4.470 nan 0.000 0.272 130 S C -0.149 174.504 174.600 0.089 0.000 1.352 130 S CA 0.842 59.093 58.200 0.085 0.000 1.021 130 S CB 0.543 63.796 63.200 0.088 0.000 0.887 130 S HN -0.345 7.955 8.310 -0.016 0.000 0.542 131 K N 4.430 124.895 120.400 0.109 0.000 2.057 131 K HA -0.251 nan 4.320 nan 0.000 0.206 131 K C -0.803 175.842 176.600 0.075 0.000 1.050 131 K CA 2.151 58.491 56.287 0.089 0.000 0.935 131 K CB 0.678 33.228 32.500 0.083 0.000 0.715 131 K HN 0.676 8.904 8.250 0.140 0.106 0.439 132 R N -5.884 114.664 120.500 0.080 0.000 2.733 132 R HA 0.173 nan 4.340 nan 0.000 0.272 132 R C -2.523 173.819 176.300 0.069 0.000 1.029 132 R CA -1.851 54.288 56.100 0.066 0.000 0.888 132 R CB 2.391 32.726 30.300 0.058 0.000 1.251 132 R HN -0.575 7.754 8.270 0.098 0.000 0.464 133 D N -1.665 118.768 120.400 0.056 0.000 2.344 133 D HA 0.378 nan 4.640 nan 0.000 0.244 133 D C 0.269 176.604 176.300 0.058 0.000 1.134 133 D CA 0.156 54.187 54.000 0.052 0.000 0.930 133 D CB 0.499 41.322 40.800 0.039 0.000 1.175 133 D HN 0.172 8.571 8.370 0.049 0.000 0.437 134 G N -0.112 108.723 108.800 0.058 0.000 2.662 134 G HA2 -0.361 nan 3.960 nan 0.000 0.686 134 G HA3 -0.361 nan 3.960 nan 0.000 0.686 134 G C -2.117 172.836 174.900 0.088 0.000 1.271 134 G CA -0.516 44.621 45.100 0.062 0.000 0.816 134 G HN -0.236 8.086 8.290 0.054 0.000 0.608 135 D N 1.430 121.893 120.400 0.106 0.000 2.345 135 D HA 0.022 nan 4.640 nan 0.000 0.247 135 D C -1.395 174.988 176.300 0.138 0.000 1.108 135 D CA 0.422 54.544 54.000 0.203 0.000 0.894 135 D CB 1.180 42.141 40.800 0.269 0.000 1.203 135 D HN -0.079 8.343 8.370 0.087 0.000 0.430 136 D N 3.016 123.500 120.400 0.140 0.000 2.460 136 D HA 0.234 nan 4.640 nan 0.000 0.268 136 D C 0.346 176.350 176.300 -0.493 0.000 1.153 136 D CA -2.186 51.782 54.000 -0.054 0.000 0.929 136 D CB 0.355 41.201 40.800 0.076 0.000 1.015 136 D HN -0.328 8.273 8.370 0.385 0.000 0.502 137 K N 3.705 123.758 120.400 -0.577 0.000 2.189 137 K HA -0.377 nan 4.320 nan 0.000 0.207 137 K C 1.618 177.723 176.600 -0.825 0.000 1.046 137 K CA 2.811 58.546 56.287 -0.920 0.000 0.928 137 K CB -0.036 32.235 32.500 -0.380 0.000 0.720 137 K HN 0.326 8.408 8.250 -0.280 0.000 0.458 138 N N -3.591 114.840 118.700 -0.449 0.000 2.398 138 N HA 0.009 nan 4.740 nan 0.000 0.188 138 N C 0.213 175.592 175.510 -0.218 0.000 1.122 138 N CA 0.937 53.824 53.050 -0.272 0.000 0.866 138 N CB 0.294 38.704 38.487 -0.128 0.000 0.970 138 N HN -0.610 7.665 8.380 -0.338 -0.099 0.462 139 N N -1.778 116.744 118.700 -0.295 0.000 2.377 139 N HA 0.290 nan 4.740 nan 0.000 0.259 139 N C -0.808 174.644 175.510 -0.096 0.000 1.332 139 N CA -0.423 52.543 53.050 -0.139 0.000 0.877 139 N CB 0.791 39.290 38.487 0.019 0.000 1.299 139 N HN 0.155 8.055 8.380 -0.515 0.171 0.501 140 F N 0.593 120.442 119.950 -0.168 0.000 2.171 140 F HA -0.230 nan 4.527 nan 0.000 0.300 140 F C 1.590 177.386 175.800 -0.007 0.000 1.090 140 F CA 3.245 61.109 58.000 -0.226 0.000 1.293 140 F CB -0.722 37.962 39.000 -0.526 0.000 1.013 140 F HN -0.494 7.596 8.300 -0.349 0.000 0.486 141 G N -3.132 105.820 108.800 0.253 0.000 2.404 141 G HA2 -0.344 nan 3.960 nan 0.000 0.215 141 G HA3 -0.344 nan 3.960 nan 0.000 0.215 141 G C 1.517 176.470 174.900 0.089 0.000 1.174 141 G CA 1.606 46.872 45.100 0.276 0.000 0.780 141 G HN 0.442 8.823 8.290 0.153 0.000 0.537 142 S N 1.636 117.303 115.700 -0.056 0.000 2.370 142 S HA -0.298 nan 4.470 nan 0.000 0.226 142 S C 2.207 176.587 174.600 -0.367 0.000 1.033 142 S CA 3.458 61.524 58.200 -0.224 0.000 1.011 142 S CB -0.361 62.589 63.200 -0.418 0.000 0.852 142 S HN -0.299 7.985 8.310 -0.044 0.000 0.457 143 V N 1.403 121.081 119.914 -0.394 0.000 2.307 143 V HA -0.362 nan 4.120 nan 0.000 0.245 143 V C 1.598 177.722 176.094 0.051 0.000 1.045 143 V CA 4.221 66.391 62.300 -0.216 0.000 1.024 143 V CB -0.800 30.969 31.823 -0.089 0.000 0.651 143 V HN -0.019 7.974 8.190 -0.321 0.004 0.449 144 A N -2.147 120.754 122.820 0.136 0.000 1.902 144 A HA -0.336 nan 4.320 nan 0.000 0.217 144 A C 1.880 179.532 177.584 0.113 0.000 1.181 144 A CA 3.580 55.730 52.037 0.188 0.000 0.623 144 A CB -0.603 18.549 19.000 0.253 0.000 0.818 144 A HN 0.337 8.584 8.150 0.162 0.000 0.443 145 T N -3.800 110.802 114.554 0.079 0.000 2.915 145 T HA -0.270 nan 4.350 nan 0.000 0.269 145 T C 2.127 176.873 174.700 0.076 0.000 1.071 145 T CA 3.930 66.064 62.100 0.058 0.000 1.132 145 T CB -0.497 68.402 68.868 0.051 0.000 0.878 145 T HN -0.081 8.206 8.240 0.078 0.000 0.479 146 R N -0.033 120.524 120.500 0.096 0.000 2.115 146 R HA -0.101 nan 4.340 nan 0.000 0.226 146 R C 2.285 178.681 176.300 0.160 0.000 1.100 146 R CA 2.088 58.276 56.100 0.145 0.000 0.980 146 R CB -1.047 29.370 30.300 0.195 0.000 0.875 146 R HN -0.720 7.483 8.270 0.069 0.108 0.445 147 D N 1.299 121.801 120.400 0.170 0.000 2.117 147 D HA -0.156 nan 4.640 nan 0.000 0.198 147 D C 2.272 178.551 176.300 -0.036 0.000 0.982 147 D CA 3.492 57.590 54.000 0.164 0.000 0.828 147 D CB -0.327 40.648 40.800 0.291 0.000 0.967 147 D HN -0.191 8.167 8.370 0.167 0.112 0.464 148 I N -0.140 120.427 120.570 -0.005 0.000 2.286 148 I HA -0.543 nan 4.170 nan 0.000 0.248 148 I C 1.903 178.010 176.117 -0.018 0.000 1.115 148 I CA 4.302 65.572 61.300 -0.050 0.000 1.392 148 I CB -0.137 37.850 38.000 -0.022 0.000 1.065 148 I HN 0.007 8.244 8.210 0.044 0.000 0.418 149 E N -0.643 119.573 120.200 0.027 0.000 2.077 149 E HA -0.298 nan 4.350 nan 0.000 0.193 149 E C 2.702 179.315 176.600 0.022 0.000 0.989 149 E CA 3.211 59.640 56.400 0.049 0.000 0.800 149 E CB -0.614 29.134 29.700 0.081 0.000 0.746 149 E HN -0.533 7.854 8.360 0.046 0.000 0.452 150 C N 0.357 119.654 119.300 -0.004 0.000 2.466 150 C HA -0.167 nan 4.460 nan 0.000 0.278 150 C C 2.388 177.287 174.990 -0.152 0.000 1.288 150 C CA 4.294 63.290 59.018 -0.037 0.000 1.722 150 C CB -1.080 26.690 27.740 0.050 0.000 2.017 150 C HN -0.488 7.671 8.230 0.015 0.080 0.488 151 L N -0.713 120.336 121.223 -0.290 0.000 2.046 151 L HA -0.533 nan 4.340 nan 0.000 0.208 151 L C 2.313 179.267 176.870 0.139 0.000 1.077 151 L CA 3.578 58.299 54.840 -0.198 0.000 0.747 151 L CB -0.393 41.417 42.059 -0.413 0.000 0.896 151 L HN 0.443 8.479 8.230 -0.323 0.000 0.432 152 Q N -1.775 118.108 119.800 0.139 0.000 2.167 152 Q HA -0.351 nan 4.340 nan 0.000 0.202 152 Q C 2.965 179.048 176.000 0.139 0.000 0.970 152 Q CA 3.264 59.201 55.803 0.224 0.000 0.855 152 Q CB -0.203 28.650 28.738 0.191 0.000 0.911 152 Q HN 0.121 8.419 8.270 0.047 0.000 0.438 153 S N 1.439 117.178 115.700 0.065 0.000 2.377 153 S HA -0.247 nan 4.470 nan 0.000 0.223 153 S C 1.934 176.544 174.600 0.018 0.000 1.030 153 S CA 3.382 61.595 58.200 0.021 0.000 0.970 153 S CB -0.039 63.141 63.200 -0.033 0.000 0.830 153 S HN -0.640 7.695 8.310 0.042 0.000 0.473 154 L N 1.531 122.767 121.223 0.022 0.000 2.017 154 L HA -0.416 nan 4.340 nan 0.000 0.208 154 L C 1.439 178.343 176.870 0.056 0.000 1.073 154 L CA 3.439 58.292 54.840 0.021 0.000 0.745 154 L CB -0.227 41.867 42.059 0.059 0.000 0.894 154 L HN -0.341 7.899 8.230 0.018 0.000 0.432 155 S N -1.964 113.817 115.700 0.136 0.000 2.387 155 S HA -0.423 nan 4.470 nan 0.000 0.230 155 S C 2.253 176.999 174.600 0.243 0.000 1.035 155 S CA 3.682 61.989 58.200 0.178 0.000 1.014 155 S CB -0.224 63.072 63.200 0.161 0.000 0.836 155 S HN 0.173 8.589 8.310 0.177 0.000 0.466 156 R N 0.569 121.177 120.500 0.181 0.000 2.075 156 R HA -0.240 nan 4.340 nan 0.000 0.226 156 R C 2.091 178.520 176.300 0.215 0.000 1.114 156 R CA 2.821 59.050 56.100 0.214 0.000 0.972 156 R CB 0.050 30.436 30.300 0.145 0.000 0.869 156 R HN -0.699 7.644 8.270 0.143 0.014 0.437 157 R N -0.157 120.395 120.500 0.087 0.000 2.080 157 R HA -0.247 nan 4.340 nan 0.000 0.236 157 R C 3.042 179.388 176.300 0.076 0.000 1.137 157 R CA 2.525 58.650 56.100 0.041 0.000 0.943 157 R CB -0.912 29.372 30.300 -0.027 0.000 0.846 157 R HN -0.249 8.054 8.270 0.055 0.000 0.431 158 I N -0.851 119.709 120.570 -0.017 0.000 2.179 158 I HA -0.476 nan 4.170 nan 0.000 0.242 158 I C 2.175 178.189 176.117 -0.171 0.000 1.088 158 I CA 4.066 65.282 61.300 -0.141 0.000 1.357 158 I CB -0.014 37.836 38.000 -0.251 0.000 1.051 158 I HN 0.363 8.560 8.210 -0.021 0.000 0.409 159 H N -0.718 118.370 119.070 0.031 0.000 2.559 159 H HA -0.185 nan 4.556 nan 0.000 0.273 159 H C 2.220 177.585 175.328 0.061 0.000 1.000 159 H CA 3.122 59.169 56.048 -0.001 0.000 1.195 159 H CB -0.428 29.328 29.762 -0.010 0.000 1.368 159 H HN -0.170 8.020 8.280 0.030 0.108 0.592 160 F N 1.068 121.093 119.950 0.125 0.000 2.451 160 F HA -0.257 nan 4.527 nan 0.000 0.299 160 F C 1.155 177.028 175.800 0.122 0.000 1.101 160 F CA 2.082 60.225 58.000 0.239 0.000 1.436 160 F CB -0.217 38.882 39.000 0.165 0.000 1.074 160 F HN -0.153 8.203 8.300 0.379 0.172 0.553 161 G N -1.938 106.894 108.800 0.053 0.000 2.479 161 G HA2 -0.431 nan 3.960 nan 0.000 0.220 161 G HA3 -0.431 nan 3.960 nan 0.000 0.220 161 G C 0.777 175.523 174.900 -0.256 0.000 1.115 161 G CA 1.907 46.962 45.100 -0.074 0.000 0.757 161 G HN -0.161 8.019 8.290 0.063 0.148 0.560 162 K N 2.272 122.419 120.400 -0.422 0.000 2.097 162 K HA -0.273 nan 4.320 nan 0.000 0.205 162 K C 2.256 178.286 176.600 -0.950 0.000 1.050 162 K CA 3.041 58.816 56.287 -0.854 0.000 0.938 162 K CB -0.076 31.878 32.500 -0.910 0.000 0.718 162 K HN -0.380 7.639 8.250 -0.314 0.042 0.442 163 F N -0.879 118.748 119.950 -0.538 0.000 2.113 163 F HA -0.249 nan 4.527 nan 0.000 0.297 163 F C 1.935 177.550 175.800 -0.308 0.000 1.103 163 F CA 4.020 61.737 58.000 -0.472 0.000 1.248 163 F CB -0.472 38.101 39.000 -0.711 0.000 0.999 163 F HN -0.407 7.423 8.300 -0.606 0.107 0.475 164 V N -0.571 119.301 119.914 -0.069 0.000 2.332 164 V HA -0.556 nan 4.120 nan 0.000 0.248 164 V C 1.849 177.893 176.094 -0.084 0.000 1.055 164 V CA 4.424 66.713 62.300 -0.018 0.000 1.038 164 V CB -1.332 30.511 31.823 0.033 0.000 0.651 164 V HN -0.192 7.893 8.190 -0.074 0.060 0.450 165 A N -1.511 121.202 122.820 -0.179 0.000 1.858 165 A HA -0.366 nan 4.320 nan 0.000 0.216 165 A C 1.801 179.329 177.584 -0.093 0.000 1.190 165 A CA 3.514 55.453 52.037 -0.164 0.000 0.617 165 A CB -0.808 18.087 19.000 -0.174 0.000 0.827 165 A HN 0.270 8.160 8.150 -0.247 0.112 0.443 166 E N -0.734 119.391 120.200 -0.126 0.000 2.085 166 E HA -0.374 nan 4.350 nan 0.000 0.194 166 E C 1.999 178.663 176.600 0.108 0.000 0.994 166 E CA 2.586 59.040 56.400 0.091 0.000 0.801 166 E CB -0.467 29.240 29.700 0.011 0.000 0.743 166 E HN -0.472 7.662 8.360 -0.377 0.000 0.453 167 A N -1.614 121.222 122.820 0.028 0.000 1.933 167 A HA -0.246 nan 4.320 nan 0.000 0.218 167 A C 2.429 180.027 177.584 0.024 0.000 1.175 167 A CA 3.137 55.195 52.037 0.034 0.000 0.628 167 A CB -0.683 18.334 19.000 0.029 0.000 0.814 167 A HN -0.067 8.072 8.150 -0.017 0.000 0.444 168 K N -1.616 118.771 120.400 -0.021 0.000 2.167 168 K HA -0.241 nan 4.320 nan 0.000 0.203 168 K C 2.169 178.699 176.600 -0.117 0.000 1.052 168 K CA 2.553 58.798 56.287 -0.069 0.000 0.956 168 K CB -0.016 32.369 32.500 -0.192 0.000 0.735 168 K HN -0.563 7.557 8.250 -0.041 0.105 0.451 169 F N 1.228 120.999 119.950 -0.297 0.000 2.102 169 F HA -0.378 nan 4.527 nan 0.000 0.298 169 F C 2.239 178.047 175.800 0.014 0.000 1.105 169 F CA 2.901 60.785 58.000 -0.193 0.000 1.239 169 F CB 0.163 39.108 39.000 -0.092 0.000 0.991 169 F HN 0.201 8.417 8.300 0.037 0.106 0.474 170 Q N -2.635 117.108 119.800 -0.095 0.000 2.124 170 Q HA -0.353 nan 4.340 nan 0.000 0.202 170 Q C 2.702 178.638 176.000 -0.108 0.000 0.977 170 Q CA 2.629 58.326 55.803 -0.177 0.000 0.850 170 Q CB -0.556 28.158 28.738 -0.040 0.000 0.901 170 Q HN 0.108 8.430 8.270 0.087 0.000 0.429 171 S N -2.427 113.263 115.700 -0.017 0.000 2.474 171 S HA -0.157 nan 4.470 nan 0.000 0.235 171 S C 0.357 174.984 174.600 0.046 0.000 0.997 171 S CA 1.766 59.980 58.200 0.023 0.000 0.949 171 S CB 0.342 63.576 63.200 0.056 0.000 0.766 171 S HN -0.654 7.647 8.310 0.008 0.013 0.517 172 D N 0.937 121.388 120.400 0.084 0.000 3.285 172 D HA 0.252 nan 4.640 nan 0.000 0.273 172 D C -0.657 175.699 176.300 0.093 0.000 1.295 172 D CA -0.897 53.161 54.000 0.096 0.000 0.762 172 D CB 0.295 41.178 40.800 0.138 0.000 1.379 172 D HN -0.750 7.629 8.370 0.082 0.040 0.612 173 I N 1.381 121.899 120.570 -0.087 0.000 2.145 173 I HA -0.392 nan 4.170 nan 0.000 0.244 173 I C -0.995 175.118 176.117 -0.006 0.000 1.075 173 I CA 5.085 66.263 61.300 -0.203 0.000 1.332 173 I CB -3.036 34.799 38.000 -0.275 0.000 1.033 173 I HN -0.084 8.056 8.210 -0.116 0.000 0.410 174 P HA -0.235 nan 4.420 nan 0.000 0.214 174 P C 1.552 178.857 177.300 0.007 0.000 1.163 174 P CA 3.217 66.320 63.100 0.006 0.000 0.889 174 P CB -0.473 31.219 31.700 -0.013 0.000 0.790 175 L N -2.003 119.196 121.223 -0.040 0.000 1.970 175 L HA -0.378 nan 4.340 nan 0.000 0.212 175 L C 1.609 178.390 176.870 -0.148 0.000 1.071 175 L CA 3.274 58.023 54.840 -0.152 0.000 0.751 175 L CB -0.285 41.588 42.059 -0.310 0.000 0.889 175 L HN -0.882 7.539 8.230 -0.034 -0.211 0.432 176 Y N -3.871 116.500 120.300 0.119 0.000 2.421 176 Y HA -0.354 nan 4.550 nan 0.000 0.292 176 Y C 2.535 178.562 175.900 0.212 0.000 1.136 176 Y CA 3.792 62.011 58.100 0.198 0.000 1.255 176 Y CB -0.881 37.795 38.460 0.360 0.000 0.991 176 Y HN -0.186 8.164 8.280 0.117 0.000 0.552 177 T N 2.709 117.450 114.554 0.312 0.000 2.821 177 T HA -0.327 nan 4.350 nan 0.000 0.267 177 T C 1.875 176.650 174.700 0.125 0.000 1.046 177 T CA 4.698 66.940 62.100 0.237 0.000 1.139 177 T CB -0.773 68.200 68.868 0.174 0.000 0.871 177 T HN 0.624 8.903 8.240 0.252 0.112 0.454 178 K N 2.117 122.564 120.400 0.079 0.000 1.984 178 K HA -0.261 nan 4.320 nan 0.000 0.209 178 K C 2.233 178.856 176.600 0.038 0.000 1.046 178 K CA 3.331 59.641 56.287 0.037 0.000 0.934 178 K CB -0.139 32.364 32.500 0.005 0.000 0.717 178 K HN -0.461 7.833 8.250 0.074 0.000 0.438 179 L N -1.293 119.953 121.223 0.039 0.000 1.989 179 L HA -0.390 nan 4.340 nan 0.000 0.211 179 L C 2.361 179.268 176.870 0.061 0.000 1.071 179 L CA 3.117 57.984 54.840 0.044 0.000 0.749 179 L CB -0.207 41.883 42.059 0.052 0.000 0.890 179 L HN -0.442 7.804 8.230 0.027 0.000 0.431 180 I N -1.938 118.688 120.570 0.092 0.000 2.163 180 I HA -0.539 nan 4.170 nan 0.000 0.243 180 I C 2.843 178.974 176.117 0.023 0.000 1.085 180 I CA 3.822 65.154 61.300 0.054 0.000 1.347 180 I CB -0.410 37.621 38.000 0.051 0.000 1.044 180 I HN 0.133 8.319 8.210 0.139 0.107 0.408 181 K N -1.029 119.392 120.400 0.034 0.000 2.148 181 K HA -0.254 nan 4.320 nan 0.000 0.204 181 K C 1.568 178.173 176.600 0.009 0.000 1.050 181 K CA 3.016 59.313 56.287 0.018 0.000 0.942 181 K CB 0.059 32.575 32.500 0.026 0.000 0.724 181 K HN -0.239 8.044 8.250 0.055 0.000 0.446 182 S N -3.754 111.953 115.700 0.013 0.000 2.556 182 S HA 0.064 nan 4.470 nan 0.000 0.216 182 S C -0.058 174.545 174.600 0.004 0.000 0.970 182 S CA 0.170 58.374 58.200 0.007 0.000 0.912 182 S CB 0.522 63.726 63.200 0.007 0.000 0.790 182 S HN -0.552 7.749 8.310 0.021 0.022 0.504 183 K N -0.013 120.390 120.400 0.005 0.000 3.077 183 K HA -0.321 nan 4.320 nan 0.000 0.264 183 K C -0.874 175.731 176.600 0.008 0.000 1.008 183 K CA 1.050 57.338 56.287 0.002 0.000 0.740 183 K CB -1.661 30.834 32.500 -0.009 0.000 1.273 183 K HN -0.612 7.451 8.250 0.007 0.191 0.477 184 D N 0.110 120.520 120.400 0.016 0.000 2.619 184 D HA 0.161 nan 4.640 nan 0.000 0.224 184 D C 0.303 176.619 176.300 0.027 0.000 1.133 184 D CA -1.300 52.711 54.000 0.017 0.000 1.017 184 D CB -0.401 40.407 40.800 0.014 0.000 1.077 184 D HN -0.433 7.938 8.370 0.020 0.011 0.503 185 V N 3.795 123.724 119.914 0.024 0.000 2.380 185 V HA -0.530 nan 4.120 nan 0.000 0.251 185 V C 1.717 177.831 176.094 0.034 0.000 1.063 185 V CA 4.145 66.464 62.300 0.031 0.000 1.055 185 V CB -0.331 31.505 31.823 0.023 0.000 0.657 185 V HN -0.369 7.784 8.190 0.016 0.046 0.455 186 E N -1.250 118.965 120.200 0.025 0.000 2.110 186 E HA -0.267 nan 4.350 nan 0.000 0.193 186 E C 2.512 179.127 176.600 0.026 0.000 0.988 186 E CA 3.182 59.596 56.400 0.023 0.000 0.804 186 E CB -0.994 28.715 29.700 0.015 0.000 0.745 186 E HN 0.238 8.597 8.360 0.020 0.013 0.458 187 G N -0.472 108.342 108.800 0.023 0.000 2.394 187 G HA2 -0.181 nan 3.960 nan 0.000 0.215 187 G HA3 -0.181 nan 3.960 nan 0.000 0.215 187 G C 1.097 176.021 174.900 0.039 0.000 1.165 187 G CA 1.678 46.787 45.100 0.015 0.000 0.784 187 G HN -0.528 7.843 8.290 0.023 -0.068 0.535 188 I N 2.988 123.604 120.570 0.076 0.000 2.179 188 I HA -0.564 nan 4.170 nan 0.000 0.242 188 I C 1.708 177.907 176.117 0.136 0.000 1.088 188 I CA 4.090 65.481 61.300 0.153 0.000 1.357 188 I CB -0.033 38.056 38.000 0.148 0.000 1.051 188 I HN 0.174 8.421 8.210 0.063 0.000 0.409 189 M N -1.304 118.345 119.600 0.082 0.000 2.065 189 M HA -0.461 nan 4.480 nan 0.000 0.259 189 M C 2.231 178.569 176.300 0.064 0.000 1.071 189 M CA 2.809 58.147 55.300 0.064 0.000 1.109 189 M CB -1.198 31.428 32.600 0.043 0.000 1.313 189 M HN 0.328 8.548 8.290 0.068 0.111 0.408 190 K N -0.940 119.490 120.400 0.050 0.000 2.074 190 K HA -0.380 nan 4.320 nan 0.000 0.209 190 K C 2.747 179.377 176.600 0.050 0.000 1.048 190 K CA 3.220 59.530 56.287 0.039 0.000 0.926 190 K CB -0.301 32.213 32.500 0.022 0.000 0.713 190 K HN -0.031 8.245 8.250 0.044 0.000 0.444 191 N N -1.217 117.524 118.700 0.068 0.000 2.207 191 N HA -0.146 nan 4.740 nan 0.000 0.182 191 N C 1.915 177.525 175.510 0.167 0.000 1.020 191 N CA 2.663 55.768 53.050 0.092 0.000 0.858 191 N CB 0.724 39.228 38.487 0.029 0.000 0.991 191 N HN -0.392 7.931 8.380 0.071 0.100 0.427 192 I N -6.969 113.714 120.570 0.188 0.000 3.564 192 I HA 0.020 nan 4.170 nan 0.000 0.294 192 I C -0.481 175.692 176.117 0.093 0.000 1.289 192 I CA 0.616 62.008 61.300 0.154 0.000 1.325 192 I CB -0.177 37.894 38.000 0.119 0.000 1.039 192 I HN -0.147 8.171 8.210 0.178 0.000 0.474 193 T N 2.705 117.306 114.554 0.079 0.000 2.795 193 T HA 0.107 nan 4.350 nan 0.000 0.282 193 T C -0.836 173.896 174.700 0.053 0.000 0.980 193 T CA 0.024 62.158 62.100 0.058 0.000 1.012 193 T CB 0.537 69.433 68.868 0.047 0.000 0.936 193 T HN -0.657 7.564 8.240 0.083 0.069 0.457 194 N N 6.308 125.036 118.700 0.047 0.000 2.623 194 N HA 0.224 nan 4.740 nan 0.000 0.256 194 N C 0.377 175.907 175.510 0.034 0.000 1.045 194 N CA -1.283 51.792 53.050 0.041 0.000 0.863 194 N CB 0.809 39.321 38.487 0.041 0.000 1.182 194 N HN 0.232 8.640 8.380 0.048 0.000 0.523 195 S N 6.517 122.234 115.700 0.030 0.000 2.440 195 S HA -0.286 nan 4.470 nan 0.000 0.238 195 S C 0.952 175.565 174.600 0.021 0.000 1.010 195 S CA 3.276 61.492 58.200 0.026 0.000 0.972 195 S CB 0.067 63.281 63.200 0.023 0.000 0.774 195 S HN 0.762 9.089 8.310 0.029 0.000 0.501 196 A N 0.763 123.595 122.820 0.020 0.000 1.975 196 A HA 0.009 nan 4.320 nan 0.000 0.215 196 A C 1.765 179.357 177.584 0.014 0.000 1.170 196 A CA 2.655 54.701 52.037 0.015 0.000 0.656 196 A CB -0.396 18.611 19.000 0.013 0.000 0.821 196 A HN 0.175 8.561 8.150 0.022 -0.222 0.449 197 V N -0.499 119.426 119.914 0.019 0.000 2.548 197 V HA -0.419 nan 4.120 nan 0.000 0.249 197 V C 2.207 178.312 176.094 0.017 0.000 1.055 197 V CA 3.936 66.247 62.300 0.018 0.000 1.065 197 V CB -0.800 31.039 31.823 0.026 0.000 0.681 197 V HN -0.099 8.322 8.190 0.023 -0.216 0.462 198 E N -1.008 119.207 120.200 0.026 0.000 2.072 198 E HA -0.365 nan 4.350 nan 0.000 0.191 198 E C 2.172 178.783 176.600 0.017 0.000 0.985 198 E CA 3.458 59.877 56.400 0.032 0.000 0.801 198 E CB -0.364 29.363 29.700 0.044 0.000 0.750 198 E HN 0.112 8.489 8.360 0.028 0.000 0.452 199 E N -0.808 119.400 120.200 0.013 0.000 2.049 199 E HA -0.345 nan 4.350 nan 0.000 0.198 199 E C 2.148 178.742 176.600 -0.009 0.000 1.007 199 E CA 3.000 59.403 56.400 0.005 0.000 0.809 199 E CB -0.344 29.359 29.700 0.006 0.000 0.749 199 E HN -0.627 7.743 8.360 0.017 0.000 0.450 200 K N -0.797 119.596 120.400 -0.011 0.000 2.063 200 K HA -0.260 nan 4.320 nan 0.000 0.208 200 K C 2.412 178.986 176.600 -0.043 0.000 1.048 200 K CA 3.158 59.432 56.287 -0.023 0.000 0.928 200 K CB -0.172 32.318 32.500 -0.016 0.000 0.713 200 K HN -0.675 7.573 8.250 -0.003 0.000 0.442 201 I N -0.096 120.449 120.570 -0.042 0.000 2.127 201 I HA -0.532 nan 4.170 nan 0.000 0.241 201 I C 1.949 177.995 176.117 -0.117 0.000 1.075 201 I CA 3.894 65.145 61.300 -0.082 0.000 1.334 201 I CB -0.068 37.900 38.000 -0.053 0.000 1.040 201 I HN -0.351 7.771 8.210 -0.021 0.075 0.405 202 L N -2.163 119.018 121.223 -0.069 0.000 2.131 202 L HA -0.483 nan 4.340 nan 0.000 0.210 202 L C 2.198 179.027 176.870 -0.069 0.000 1.092 202 L CA 3.313 58.116 54.840 -0.063 0.000 0.759 202 L CB -0.956 41.097 42.059 -0.010 0.000 0.903 202 L HN 0.289 8.498 8.230 -0.035 0.000 0.435 203 E N -0.927 119.237 120.200 -0.060 0.000 2.046 203 E HA -0.376 nan 4.350 nan 0.000 0.190 203 E C 2.349 178.899 176.600 -0.083 0.000 0.982 203 E CA 3.311 59.677 56.400 -0.057 0.000 0.800 203 E CB -0.441 29.234 29.700 -0.042 0.000 0.756 203 E HN -0.184 8.034 8.360 -0.050 0.112 0.449 204 R N 0.202 120.641 120.500 -0.101 0.000 2.083 204 R HA -0.315 nan 4.340 nan 0.000 0.237 204 R C 2.478 178.670 176.300 -0.180 0.000 1.137 204 R CA 3.307 59.330 56.100 -0.129 0.000 0.951 204 R CB -0.144 30.079 30.300 -0.129 0.000 0.851 204 R HN -0.073 8.143 8.270 -0.091 0.000 0.434 205 L N -3.182 117.917 121.223 -0.206 0.000 2.131 205 L HA -0.383 nan 4.340 nan 0.000 0.210 205 L C 2.156 178.926 176.870 -0.168 0.000 1.092 205 L CA 3.154 57.853 54.840 -0.236 0.000 0.759 205 L CB -0.483 41.406 42.059 -0.284 0.000 0.903 205 L HN 0.326 8.437 8.230 -0.199 0.000 0.435 206 T N 1.140 115.623 114.554 -0.119 0.000 2.777 206 T HA -0.353 nan 4.350 nan 0.000 0.266 206 T C 1.863 176.505 174.700 -0.098 0.000 1.040 206 T CA 4.763 66.812 62.100 -0.084 0.000 1.141 206 T CB -0.658 68.176 68.868 -0.057 0.000 0.868 206 T HN -0.454 7.614 8.240 -0.112 0.105 0.444 207 K N 1.088 121.420 120.400 -0.113 0.000 2.103 207 K HA -0.296 nan 4.320 nan 0.000 0.204 207 K C 2.075 178.567 176.600 -0.180 0.000 1.052 207 K CA 3.043 59.264 56.287 -0.111 0.000 0.945 207 K CB -0.060 32.386 32.500 -0.089 0.000 0.722 207 K HN -0.460 7.722 8.250 -0.114 0.000 0.443 208 K N -1.322 118.899 120.400 -0.299 0.000 2.097 208 K HA -0.276 nan 4.320 nan 0.000 0.205 208 K C 2.172 178.477 176.600 -0.492 0.000 1.050 208 K CA 2.979 58.891 56.287 -0.626 0.000 0.938 208 K CB -0.056 31.988 32.500 -0.759 0.000 0.718 208 K HN -0.034 8.060 8.250 -0.260 0.000 0.442 209 A N -1.501 121.173 122.820 -0.242 0.000 2.019 209 A HA -0.210 nan 4.320 nan 0.000 0.219 209 A C 1.470 179.035 177.584 -0.032 0.000 1.164 209 A CA 2.834 54.819 52.037 -0.087 0.000 0.644 209 A CB -0.800 18.176 19.000 -0.042 0.000 0.805 209 A HN 0.053 7.965 8.150 -0.221 0.105 0.449 210 E N -4.235 115.932 120.200 -0.055 0.000 2.216 210 E HA -0.105 nan 4.350 nan 0.000 0.192 210 E C 1.099 177.718 176.600 0.032 0.000 0.988 210 E CA 1.970 58.363 56.400 -0.011 0.000 0.834 210 E CB 0.538 30.223 29.700 -0.024 0.000 0.772 210 E HN -0.478 7.689 8.360 -0.098 0.134 0.479 211 V N -6.068 113.872 119.914 0.045 0.000 3.621 211 V HA 0.154 nan 4.120 nan 0.000 0.263 211 V C 0.151 176.447 176.094 0.336 0.000 1.272 211 V CA -0.000 62.392 62.300 0.153 0.000 1.080 211 V CB 0.878 32.792 31.823 0.151 0.000 0.816 211 V HN -0.743 7.320 8.190 -0.041 0.103 0.451 212 Y N 1.218 121.574 120.300 0.093 0.000 2.309 212 Y HA 0.135 nan 4.550 nan 0.000 0.327 212 Y C 1.398 177.379 175.900 0.134 0.000 1.172 212 Y CA -1.537 56.653 58.100 0.150 0.000 1.280 212 Y CB 0.028 38.619 38.460 0.219 0.000 1.234 212 Y HN -0.206 8.204 8.280 0.217 0.000 0.512 213 G N 1.268 110.224 108.800 0.261 0.000 2.328 213 G HA2 -0.435 nan 3.960 nan 0.000 0.256 213 G HA3 -0.435 nan 3.960 nan 0.000 0.256 213 G C -1.234 173.746 174.900 0.134 0.000 1.014 213 G CA 0.331 45.537 45.100 0.177 0.000 0.620 213 G HN 0.407 8.816 8.290 0.198 0.000 0.530 214 V N 0.808 120.801 119.914 0.132 0.000 2.432 214 V HA -0.012 nan 4.120 nan 0.000 0.271 214 V C 0.008 176.144 176.094 0.071 0.000 1.046 214 V CA -0.136 62.220 62.300 0.093 0.000 0.945 214 V CB 0.180 32.055 31.823 0.086 0.000 0.992 214 V HN -0.527 7.643 8.190 0.167 0.121 0.471 215 D N 8.640 129.069 120.400 0.049 0.000 2.389 215 D HA 0.128 nan 4.640 nan 0.000 0.263 215 D C -0.843 175.476 176.300 0.032 0.000 1.255 215 D CA -1.196 52.824 54.000 0.032 0.000 0.914 215 D CB 0.126 40.938 40.800 0.020 0.000 1.116 215 D HN 0.201 8.600 8.370 0.048 0.000 0.502 216 P HA -0.094 nan 4.420 nan 0.000 0.226 216 P C -0.809 176.503 177.300 0.021 0.000 1.146 216 P CA 0.677 63.796 63.100 0.031 0.000 0.773 216 P CB 0.008 31.726 31.700 0.031 0.000 0.772 223 R N 1.661 122.188 120.500 0.046 0.000 1.826 223 R HA -0.380 nan 4.340 nan 0.000 0.359 223 R C 0.172 176.514 176.300 0.068 0.000 1.240 223 R CA 0.857 56.989 56.100 0.054 0.000 1.176 223 R CB -0.581 29.735 30.300 0.026 0.000 3.343 223 R HN 0.492 8.790 8.270 0.048 0.000 0.487 224 R N -0.179 120.380 120.500 0.099 0.000 2.189 224 R HA -0.139 nan 4.340 nan 0.000 0.218 224 R C -0.668 175.691 176.300 0.099 0.000 1.074 224 R CA 1.083 57.251 56.100 0.112 0.000 0.991 224 R CB 0.552 30.932 30.300 0.135 0.000 0.883 224 R HN 0.532 8.869 8.270 0.111 0.000 0.457 225 I N -2.161 118.467 120.570 0.097 0.000 2.582 225 I HA 0.136 nan 4.170 nan 0.000 0.292 225 I C -1.295 174.847 176.117 0.041 0.000 1.066 225 I CA -2.747 58.610 61.300 0.095 0.000 1.053 225 I CB 2.860 40.949 38.000 0.147 0.000 1.241 225 I HN -0.306 7.916 8.210 0.093 0.044 0.421 226 I N 6.398 126.971 120.570 0.005 0.000 2.322 226 I HA 0.215 nan 4.170 nan 0.000 0.292 226 I C -0.964 175.108 176.117 -0.075 0.000 1.060 226 I CA -2.865 58.362 61.300 -0.122 0.000 1.309 226 I CB 0.165 37.921 38.000 -0.407 0.000 1.415 226 I HN 0.200 8.442 8.210 0.054 0.000 0.492 227 P HA -0.354 nan 4.420 nan 0.000 0.217 227 P C 1.189 178.486 177.300 -0.005 0.000 1.162 227 P CA 3.083 66.166 63.100 -0.027 0.000 0.901 227 P CB 0.100 31.773 31.700 -0.043 0.000 0.793 228 E N -3.738 116.430 120.200 -0.053 0.000 2.085 228 E HA -0.304 nan 4.350 nan 0.000 0.194 228 E C 2.380 179.089 176.600 0.182 0.000 0.994 228 E CA 3.270 59.681 56.400 0.018 0.000 0.801 228 E CB -0.393 29.284 29.700 -0.038 0.000 0.743 228 E HN 0.524 8.811 8.360 -0.121 0.000 0.453 229 Y N -2.049 118.260 120.300 0.015 0.000 2.242 229 Y HA -0.204 nan 4.550 nan 0.000 0.291 229 Y C 2.484 178.406 175.900 0.037 0.000 1.137 229 Y CA 0.390 58.496 58.100 0.010 0.000 1.181 229 Y CB -0.597 37.855 38.460 -0.015 0.000 0.989 229 Y HN -0.444 7.717 8.280 -0.025 0.104 0.527 230 L N -0.284 121.071 121.223 0.219 0.000 2.056 230 L HA -0.305 nan 4.340 nan 0.000 0.207 230 L C 2.025 179.026 176.870 0.219 0.000 1.078 230 L CA 3.217 58.192 54.840 0.226 0.000 0.749 230 L CB -0.374 41.796 42.059 0.186 0.000 0.901 230 L HN -0.288 7.970 8.230 0.180 0.080 0.433 231 V N -0.517 119.484 119.914 0.144 0.000 2.407 231 V HA -0.538 nan 4.120 nan 0.000 0.248 231 V C 1.793 177.983 176.094 0.159 0.000 1.055 231 V CA 4.821 67.194 62.300 0.122 0.000 1.049 231 V CB -1.216 30.648 31.823 0.068 0.000 0.662 231 V HN 0.122 8.383 8.190 0.119 0.000 0.455 232 K N 0.259 120.751 120.400 0.152 0.000 2.057 232 K HA -0.322 nan 4.320 nan 0.000 0.207 232 K C 2.279 178.945 176.600 0.110 0.000 1.049 232 K CA 3.513 59.871 56.287 0.119 0.000 0.931 232 K CB -0.172 32.394 32.500 0.111 0.000 0.714 232 K HN -0.361 7.903 8.250 0.168 0.086 0.440 233 I N -0.743 119.910 120.570 0.139 0.000 2.226 233 I HA -0.526 nan 4.170 nan 0.000 0.245 233 I C 1.936 178.137 176.117 0.140 0.000 1.100 233 I CA 3.987 65.363 61.300 0.128 0.000 1.374 233 I CB -0.085 38.024 38.000 0.182 0.000 1.057 233 I HN -0.092 8.216 8.210 0.163 0.000 0.413 234 Y N -0.954 119.401 120.300 0.092 0.000 2.184 234 Y HA -0.476 nan 4.550 nan 0.000 0.290 234 Y C 1.909 177.837 175.900 0.046 0.000 1.129 234 Y CA 4.558 62.700 58.100 0.069 0.000 1.144 234 Y CB -0.094 38.399 38.460 0.055 0.000 0.995 234 Y HN -0.525 7.990 8.280 0.392 0.000 0.513 235 K N -1.828 118.691 120.400 0.198 0.000 2.097 235 K HA -0.379 nan 4.320 nan 0.000 0.206 235 K C 1.650 178.290 176.600 0.066 0.000 1.049 235 K CA 3.311 59.667 56.287 0.116 0.000 0.933 235 K CB -0.019 32.539 32.500 0.098 0.000 0.717 235 K HN 0.047 8.433 8.250 0.226 0.000 0.442 236 E N -5.534 114.698 120.200 0.054 0.000 2.389 236 E HA -0.022 nan 4.350 nan 0.000 0.199 236 E C 0.811 177.416 176.600 0.008 0.000 0.978 236 E CA 1.160 57.576 56.400 0.026 0.000 0.912 236 E CB 1.254 30.966 29.700 0.020 0.000 0.907 236 E HN -0.323 8.079 8.360 0.071 0.000 0.494 237 I N -2.791 117.778 120.570 -0.003 0.000 3.534 237 I HA -0.052 nan 4.170 nan 0.000 0.251 237 I C 1.098 177.170 176.117 -0.075 0.000 1.136 237 I CA 1.985 63.272 61.300 -0.022 0.000 1.475 237 I CB 1.896 39.895 38.000 -0.001 0.000 1.526 237 I HN -0.348 7.764 8.210 0.008 0.103 0.454 238 V N 1.423 121.237 119.914 -0.167 0.000 2.261 238 V HA -0.419 nan 4.120 nan 0.000 0.246 238 V C 1.997 177.972 176.094 -0.200 0.000 1.047 238 V CA 5.000 67.123 62.300 -0.295 0.000 1.015 238 V CB -0.525 30.840 31.823 -0.764 0.000 0.642 238 V HN -0.307 7.785 8.190 -0.163 0.000 0.446 239 I N -2.018 118.477 120.570 -0.125 0.000 2.179 239 I HA -0.311 nan 4.170 nan 0.000 0.242 239 I C -0.957 175.138 176.117 -0.037 0.000 1.088 239 I CA 5.749 67.030 61.300 -0.032 0.000 1.357 239 I CB -2.436 35.595 38.000 0.051 0.000 1.051 239 I HN 0.143 8.282 8.210 -0.118 0.000 0.409 240 P HA -0.224 nan 4.420 nan 0.000 0.216 240 P C 1.521 178.788 177.300 -0.054 0.000 1.153 240 P CA 3.327 66.412 63.100 -0.025 0.000 0.848 240 P CB -0.326 31.370 31.700 -0.007 0.000 0.787 241 I N -3.813 116.710 120.570 -0.077 0.000 2.439 241 I HA -0.469 nan 4.170 nan 0.000 0.251 241 I C 1.707 177.682 176.117 -0.237 0.000 1.139 241 I CA 3.633 64.857 61.300 -0.128 0.000 1.438 241 I CB -0.373 37.571 38.000 -0.094 0.000 1.085 241 I HN -0.223 7.944 8.210 -0.072 0.000 0.427 242 T N 2.958 117.403 114.554 -0.181 0.000 2.788 242 T HA -0.332 nan 4.350 nan 0.000 0.268 242 T C 1.965 176.569 174.700 -0.161 0.000 1.044 242 T CA 5.231 67.223 62.100 -0.179 0.000 1.139 242 T CB -0.794 68.016 68.868 -0.097 0.000 0.867 242 T HN -0.293 7.863 8.240 -0.139 0.000 0.454 243 K N 0.954 121.287 120.400 -0.111 0.000 2.155 243 K HA -0.281 nan 4.320 nan 0.000 0.203 243 K C 2.007 178.544 176.600 -0.104 0.000 1.052 243 K CA 3.740 59.982 56.287 -0.075 0.000 0.948 243 K CB -0.251 32.231 32.500 -0.028 0.000 0.728 243 K HN -0.425 7.758 8.250 -0.093 0.011 0.448 244 E N 0.206 120.311 120.200 -0.157 0.000 2.110 244 E HA -0.327 nan 4.350 nan 0.000 0.193 244 E C 2.605 179.011 176.600 -0.324 0.000 0.988 244 E CA 3.256 59.553 56.400 -0.171 0.000 0.804 244 E CB -0.092 29.522 29.700 -0.143 0.000 0.745 244 E HN -0.605 7.568 8.360 -0.159 0.092 0.458 245 V N 0.052 119.653 119.914 -0.523 0.000 2.307 245 V HA -0.410 nan 4.120 nan 0.000 0.245 245 V C 1.897 177.896 176.094 -0.158 0.000 1.045 245 V CA 4.494 66.523 62.300 -0.451 0.000 1.024 245 V CB -0.795 30.774 31.823 -0.423 0.000 0.651 245 V HN -0.157 7.641 8.190 -0.513 0.084 0.449 246 E N -0.755 119.364 120.200 -0.134 0.000 2.038 246 E HA -0.452 nan 4.350 nan 0.000 0.195 246 E C 2.196 178.807 176.600 0.018 0.000 1.000 246 E CA 3.542 59.908 56.400 -0.056 0.000 0.803 246 E CB -0.156 29.511 29.700 -0.056 0.000 0.750 246 E HN -0.251 8.006 8.360 -0.172 0.000 0.448 247 V N -4.142 115.775 119.914 0.005 0.000 2.515 247 V HA -0.290 nan 4.120 nan 0.000 0.250 247 V C 1.443 177.558 176.094 0.035 0.000 1.058 247 V CA 4.039 66.358 62.300 0.030 0.000 1.064 247 V CB -0.960 30.881 31.823 0.030 0.000 0.675 247 V HN 0.318 8.494 8.190 -0.025 0.000 0.461 248 E N 1.218 121.446 120.200 0.047 0.000 2.072 248 E HA -0.397 nan 4.350 nan 0.000 0.191 248 E C 1.680 178.321 176.600 0.068 0.000 0.985 248 E CA 2.906 59.345 56.400 0.065 0.000 0.801 248 E CB 0.064 29.852 29.700 0.147 0.000 0.750 248 E HN -0.586 7.777 8.360 0.024 0.011 0.452 249 Y N -0.122 120.173 120.300 -0.008 0.000 2.145 249 Y HA -0.380 nan 4.550 nan 0.000 0.286 249 Y C 2.367 178.262 175.900 -0.008 0.000 1.145 249 Y CA 3.367 61.498 58.100 0.051 0.000 1.148 249 Y CB 0.229 38.672 38.460 -0.029 0.000 0.981 249 Y HN -0.223 8.174 8.280 0.194 0.000 0.507 250 L N -1.423 119.828 121.223 0.046 0.000 2.017 250 L HA -0.423 nan 4.340 nan 0.000 0.208 250 L C 2.454 179.220 176.870 -0.174 0.000 1.073 250 L CA 3.173 57.942 54.840 -0.118 0.000 0.745 250 L CB -0.176 41.864 42.059 -0.030 0.000 0.894 250 L HN 0.049 8.372 8.230 0.154 0.000 0.432 251 L N -4.824 116.331 121.223 -0.113 0.000 2.261 251 L HA -0.300 nan 4.340 nan 0.000 0.216 251 L C 0.852 177.596 176.870 -0.210 0.000 1.114 251 L CA 2.283 57.049 54.840 -0.123 0.000 0.777 251 L CB -0.660 41.351 42.059 -0.081 0.000 0.910 251 L HN -0.148 8.044 8.230 -0.063 0.000 0.440 252 R N -5.450 114.849 120.500 -0.335 0.000 2.362 252 R HA 0.120 nan 4.340 nan 0.000 0.227 252 R C 1.674 177.704 176.300 -0.450 0.000 0.905 252 R CA -0.308 55.475 56.100 -0.528 0.000 1.067 252 R CB 0.038 29.727 30.300 -1.018 0.000 1.078 252 R HN -0.833 7.205 8.270 -0.321 0.039 0.516 253 R N 2.488 122.782 120.500 -0.344 0.000 2.094 253 R HA -0.253 nan 4.340 nan 0.000 0.239 253 R C 1.085 177.273 176.300 -0.188 0.000 1.137 253 R CA 2.590 58.484 56.100 -0.344 0.000 0.943 253 R CB -0.660 29.242 30.300 -0.664 0.000 0.850 253 R HN 0.068 7.916 8.270 -0.349 0.213 0.433 254 L N -1.215 119.917 121.223 -0.151 0.000 2.805 254 L HA 0.133 nan 4.340 nan 0.000 0.237 254 L C 0.027 176.867 176.870 -0.050 0.000 1.252 254 L CA 0.003 54.813 54.840 -0.048 0.000 1.064 254 L CB -1.172 40.887 42.059 0.000 0.000 1.361 254 L HN 0.039 8.161 8.230 -0.180 0.000 0.474 255 E N 0.288 120.438 120.200 -0.083 0.000 1.994 255 E HA -0.289 nan 4.350 nan 0.000 0.197 255 E C 0.290 176.866 176.600 -0.040 0.000 0.982 255 E CA 0.785 57.133 56.400 -0.088 0.000 0.855 255 E CB -0.260 29.339 29.700 -0.169 0.000 0.806 255 E HN -0.366 7.850 8.360 -0.096 0.086 0.495 256 E N 0.000 120.190 120.200 -0.017 0.000 2.725 256 E HA 0.000 nan 4.350 nan 0.000 0.291 256 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 256 E CB 0.000 29.707 29.700 0.013 0.000 0.812 256 E HN 0.000 8.357 8.360 -0.004 0.000 0.440