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 2f07_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPKQTSGKYE KILQAAIEVI SEKGLDKASI SDIVKKAGTA QGTFYLYFSS DATA SEQUENCE KNALIPAIAE NLLTHTLDQI KGRLHGDEDF WTVLDILIDE TFLITERHKD DATA SEQUENCE IIVLCYSGLA IDHSMEKWET IYQPYYSWLE KIINKAIANH EVTEGINSKW DATA SEQUENCE TARTIINLVE NTAERFYIGF EQDENVEVYK KEIFTFLKRS LGTAXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE TFP 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 0.000 176.135 176.300 -0.274 0.000 1.140 1 M CA 0.000 55.061 55.300 -0.399 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.142 0.000 1.302 2 P HA 0.208 nan 4.420 nan 0.000 0.271 2 P C -0.135 177.119 177.300 -0.077 0.000 1.244 2 P CA -0.208 62.822 63.100 -0.116 0.000 0.793 2 P CB 0.664 32.335 31.700 -0.049 0.000 0.984 3 K N -0.039 120.326 120.400 -0.059 0.000 2.362 3 K HA -0.113 4.205 4.320 -0.002 0.000 0.200 3 K C 0.657 177.237 176.600 -0.033 0.000 1.046 3 K CA 0.248 56.508 56.287 -0.045 0.000 0.952 3 K CB -0.178 32.300 32.500 -0.037 0.000 0.753 3 K HN 0.497 nan 8.250 nan 0.000 0.466 4 Q N 2.123 121.909 119.800 -0.024 0.000 3.485 4 Q HA -0.199 4.140 4.340 -0.002 0.000 0.311 4 Q C -0.815 175.176 176.000 -0.015 0.000 1.507 4 Q CA 1.111 56.908 55.803 -0.010 0.000 0.824 4 Q CB -0.137 28.603 28.738 0.003 0.000 1.130 4 Q HN 0.258 nan 8.270 nan 0.000 0.512 5 T N 0.777 115.324 114.554 -0.010 0.000 3.444 5 T HA 0.250 4.598 4.350 -0.002 0.000 0.265 5 T C 0.862 175.561 174.700 -0.001 0.000 1.537 5 T CA -0.049 62.044 62.100 -0.012 0.000 1.530 5 T CB 0.998 69.858 68.868 -0.013 0.000 0.958 5 T HN 0.458 nan 8.240 nan 0.000 0.684 6 S N 1.265 116.967 115.700 0.002 0.000 2.462 6 S HA -0.101 4.368 4.470 -0.002 0.000 0.251 6 S C 2.275 176.891 174.600 0.026 0.000 1.018 6 S CA 2.102 60.314 58.200 0.019 0.000 0.988 6 S CB -0.956 62.261 63.200 0.028 0.000 0.766 6 S HN 1.340 nan 8.310 nan 0.000 0.504 7 G N 0.707 109.517 108.800 0.016 0.000 3.639 7 G HA2 -0.417 3.541 3.960 -0.002 0.000 0.224 7 G HA3 -0.417 3.541 3.960 -0.002 0.000 0.224 7 G C 1.161 176.067 174.900 0.010 0.000 1.339 7 G CA 0.950 46.057 45.100 0.012 0.000 0.933 7 G HN 0.451 nan 8.290 nan 0.000 0.568 8 K N -0.187 120.240 120.400 0.045 0.000 2.001 8 K HA -0.132 4.187 4.320 -0.002 0.000 0.214 8 K C 2.025 178.609 176.600 -0.028 0.000 1.050 8 K CA 2.212 58.549 56.287 0.083 0.000 0.934 8 K CB -0.776 31.863 32.500 0.231 0.000 0.718 8 K HN 0.632 nan 8.250 nan 0.000 0.443 9 Y N 2.477 122.513 120.300 -0.439 0.000 2.081 9 Y HA -0.275 4.273 4.550 -0.002 0.000 0.280 9 Y C 2.094 177.815 175.900 -0.299 0.000 1.163 9 Y CA 2.122 59.748 58.100 -0.789 0.000 1.135 9 Y CB -0.285 37.551 38.460 -1.040 0.000 0.970 9 Y HN 0.141 nan 8.280 nan 0.000 0.498 10 E N 0.495 120.583 120.200 -0.186 0.000 2.085 10 E HA -0.180 4.168 4.350 -0.002 0.000 0.194 10 E C 2.130 178.628 176.600 -0.170 0.000 0.994 10 E CA 1.682 57.970 56.400 -0.187 0.000 0.801 10 E CB -0.222 29.451 29.700 -0.045 0.000 0.743 10 E HN 0.457 nan 8.360 nan 0.000 0.453 11 K N 0.129 120.468 120.400 -0.101 0.000 2.063 11 K HA -0.115 4.203 4.320 -0.002 0.000 0.208 11 K C 2.155 178.716 176.600 -0.065 0.000 1.048 11 K CA 1.259 57.511 56.287 -0.058 0.000 0.928 11 K CB -0.224 32.269 32.500 -0.011 0.000 0.713 11 K HN 0.164 nan 8.250 nan 0.000 0.442 12 I N 0.648 121.174 120.570 -0.073 0.000 2.286 12 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 12 I C 2.317 178.366 176.117 -0.114 0.000 1.104 12 I CA 0.519 61.803 61.300 -0.028 0.000 1.397 12 I CB -0.144 37.894 38.000 0.062 0.000 1.072 12 I HN 0.116 nan 8.210 nan 0.000 0.417 13 L N 0.846 121.916 121.223 -0.254 0.000 2.046 13 L HA -0.248 4.090 4.340 -0.002 0.000 0.208 13 L C 2.466 179.206 176.870 -0.215 0.000 1.077 13 L CA 1.931 56.583 54.840 -0.314 0.000 0.747 13 L CB -0.806 40.976 42.059 -0.462 0.000 0.896 13 L HN 0.183 nan 8.230 nan 0.000 0.432 14 Q N -0.420 119.277 119.800 -0.172 0.000 2.119 14 Q HA -0.084 4.255 4.340 -0.002 0.000 0.201 14 Q C 2.143 178.086 176.000 -0.095 0.000 0.972 14 Q CA 1.968 57.696 55.803 -0.124 0.000 0.847 14 Q CB -0.415 28.264 28.738 -0.098 0.000 0.903 14 Q HN 0.580 nan 8.270 nan 0.000 0.433 15 A N 0.318 123.092 122.820 -0.076 0.000 1.877 15 A HA -0.044 4.274 4.320 -0.002 0.000 0.216 15 A C 2.309 179.861 177.584 -0.053 0.000 1.186 15 A CA 1.947 53.957 52.037 -0.046 0.000 0.620 15 A CB -1.270 17.721 19.000 -0.016 0.000 0.822 15 A HN 0.506 nan 8.150 nan 0.000 0.443 16 A N -0.004 122.777 122.820 -0.065 0.000 1.908 16 A HA -0.131 4.187 4.320 -0.002 0.000 0.218 16 A C 2.121 179.646 177.584 -0.097 0.000 1.181 16 A CA 1.624 53.617 52.037 -0.074 0.000 0.627 16 A CB -0.675 18.253 19.000 -0.119 0.000 0.818 16 A HN 0.517 nan 8.150 nan 0.000 0.445 17 I N -0.606 119.893 120.570 -0.119 0.000 2.286 17 I HA -0.271 3.898 4.170 -0.002 0.000 0.248 17 I C 2.512 178.581 176.117 -0.080 0.000 1.115 17 I CA 1.686 62.919 61.300 -0.113 0.000 1.392 17 I CB -0.438 37.484 38.000 -0.131 0.000 1.065 17 I HN 0.458 nan 8.210 nan 0.000 0.418 18 E N 0.211 120.370 120.200 -0.068 0.000 2.072 18 E HA -0.141 4.207 4.350 -0.002 0.000 0.190 18 E C 2.342 178.917 176.600 -0.042 0.000 0.982 18 E CA 1.110 57.480 56.400 -0.049 0.000 0.803 18 E CB 0.028 29.702 29.700 -0.043 0.000 0.755 18 E HN 0.264 nan 8.360 nan 0.000 0.453 19 V N 1.610 121.498 119.914 -0.044 0.000 2.307 19 V HA -0.241 3.878 4.120 -0.002 0.000 0.245 19 V C 2.254 178.323 176.094 -0.042 0.000 1.045 19 V CA 1.432 63.708 62.300 -0.040 0.000 1.024 19 V CB -0.372 31.425 31.823 -0.043 0.000 0.651 19 V HN 0.278 nan 8.190 nan 0.000 0.449 20 I N 0.089 120.628 120.570 -0.051 0.000 2.361 20 I HA -0.243 3.925 4.170 -0.002 0.000 0.251 20 I C 2.676 178.771 176.117 -0.037 0.000 1.133 20 I CA 1.765 63.035 61.300 -0.049 0.000 1.413 20 I CB -0.373 37.589 38.000 -0.064 0.000 1.073 20 I HN 0.355 nan 8.210 nan 0.000 0.424 21 S N 0.495 116.174 115.700 -0.035 0.000 2.357 21 S HA -0.149 4.319 4.470 -0.002 0.000 0.221 21 S C 1.901 176.491 174.600 -0.016 0.000 1.031 21 S CA 1.130 59.317 58.200 -0.022 0.000 0.982 21 S CB -0.082 63.106 63.200 -0.021 0.000 0.853 21 S HN 0.334 nan 8.310 nan 0.000 0.458 22 E N 1.202 121.390 120.200 -0.020 0.000 2.347 22 E HA -0.057 4.292 4.350 -0.002 0.000 0.196 22 E C 1.547 178.138 176.600 -0.015 0.000 1.008 22 E CA 0.994 57.384 56.400 -0.016 0.000 0.852 22 E CB -0.032 29.657 29.700 -0.018 0.000 0.783 22 E HN 0.891 nan 8.360 nan 0.000 0.505 23 K N -1.965 118.424 120.400 -0.018 0.000 2.588 23 K HA 0.341 4.660 4.320 -0.002 0.000 0.216 23 K C 0.534 177.124 176.600 -0.017 0.000 1.382 23 K CA 0.274 56.551 56.287 -0.017 0.000 1.008 23 K CB 1.070 33.557 32.500 -0.020 0.000 1.138 23 K HN 0.032 nan 8.250 nan 0.000 0.619 24 G N 1.364 110.152 108.800 -0.019 0.000 2.619 24 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.686 24 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.686 24 G C -0.063 174.821 174.900 -0.027 0.000 1.256 24 G CA -0.307 44.782 45.100 -0.018 0.000 0.826 24 G HN 0.141 nan 8.290 nan 0.000 0.619 25 L N -0.166 121.041 121.223 -0.028 0.000 2.017 25 L HA 0.111 4.450 4.340 -0.002 0.000 0.208 25 L C 2.043 178.893 176.870 -0.034 0.000 1.073 25 L CA 3.000 57.819 54.840 -0.036 0.000 0.745 25 L CB -0.410 41.628 42.059 -0.035 0.000 0.894 25 L HN 0.707 nan 8.230 nan 0.000 0.432 26 D N -0.810 119.575 120.400 -0.024 0.000 2.277 26 D HA -0.139 4.500 4.640 -0.002 0.000 0.208 26 D C 1.710 177.995 176.300 -0.025 0.000 0.962 26 D CA 0.521 54.508 54.000 -0.022 0.000 0.865 26 D CB 0.364 41.156 40.800 -0.013 0.000 0.939 26 D HN 0.192 nan 8.370 nan 0.000 0.510 27 K N 0.246 120.631 120.400 -0.025 0.000 2.393 27 K HA 0.230 4.549 4.320 -0.002 0.000 0.193 27 K C -0.027 176.552 176.600 -0.035 0.000 1.026 27 K CA -0.107 56.164 56.287 -0.026 0.000 1.064 27 K CB 0.327 32.815 32.500 -0.020 0.000 0.833 27 K HN -0.047 nan 8.250 nan 0.000 0.521 28 A N 0.455 123.249 122.820 -0.044 0.000 2.351 28 A HA 0.455 4.774 4.320 -0.002 0.000 0.257 28 A C -0.143 177.395 177.584 -0.077 0.000 1.087 28 A CA -0.177 51.825 52.037 -0.058 0.000 0.798 28 A CB 0.343 19.305 19.000 -0.064 0.000 1.033 28 A HN 0.339 nan 8.150 nan 0.000 0.488 29 S N 1.172 116.817 115.700 -0.091 0.000 2.503 29 S HA 0.522 4.990 4.470 -0.002 0.000 0.301 29 S C 0.605 175.093 174.600 -0.187 0.000 1.087 29 S CA -0.646 57.485 58.200 -0.116 0.000 1.042 29 S CB 0.969 64.120 63.200 -0.082 0.000 1.043 29 S HN 0.513 nan 8.310 nan 0.000 0.489 30 I N 2.238 122.630 120.570 -0.297 0.000 2.454 30 I HA -0.174 3.994 4.170 -0.002 0.000 0.254 30 I C 2.292 178.223 176.117 -0.309 0.000 1.156 30 I CA 1.007 61.979 61.300 -0.546 0.000 1.433 30 I CB -0.368 37.115 38.000 -0.861 0.000 1.082 30 I HN 0.725 nan 8.210 nan 0.000 0.432 31 S N 0.407 116.001 115.700 -0.177 0.000 2.356 31 S HA -0.192 4.276 4.470 -0.002 0.000 0.223 31 S C 1.624 176.183 174.600 -0.068 0.000 1.032 31 S CA 1.366 59.512 58.200 -0.091 0.000 1.005 31 S CB -0.324 62.842 63.200 -0.058 0.000 0.867 31 S HN 0.465 nan 8.310 nan 0.000 0.449 32 D N 1.424 121.781 120.400 -0.072 0.000 2.117 32 D HA -0.021 4.617 4.640 -0.002 0.000 0.197 32 D C 1.969 178.244 176.300 -0.043 0.000 0.987 32 D CA 0.883 54.853 54.000 -0.050 0.000 0.829 32 D CB -0.311 40.459 40.800 -0.050 0.000 0.961 32 D HN 0.344 nan 8.370 nan 0.000 0.460 33 I N 0.694 121.227 120.570 -0.061 0.000 2.142 33 I HA -0.237 3.932 4.170 -0.002 0.000 0.240 33 I C 2.640 178.766 176.117 0.014 0.000 1.078 33 I CA 0.706 61.992 61.300 -0.024 0.000 1.343 33 I CB -0.356 37.635 38.000 -0.015 0.000 1.046 33 I HN -0.131 nan 8.210 nan 0.000 0.405 34 V N 2.041 121.961 119.914 0.009 0.000 2.332 34 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 34 V C 2.514 178.627 176.094 0.033 0.000 1.055 34 V CA 2.373 64.703 62.300 0.051 0.000 1.038 34 V CB -0.707 31.137 31.823 0.036 0.000 0.651 34 V HN 0.547 nan 8.190 nan 0.000 0.450 35 K N 0.017 120.422 120.400 0.009 0.000 2.288 35 K HA -0.161 4.158 4.320 -0.002 0.000 0.201 35 K C 2.067 178.671 176.600 0.006 0.000 1.048 35 K CA 1.305 57.597 56.287 0.008 0.000 0.956 35 K CB -0.156 32.343 32.500 -0.001 0.000 0.746 35 K HN 0.319 nan 8.250 nan 0.000 0.461 36 K N 0.690 121.092 120.400 0.003 0.000 2.314 36 K HA 0.096 4.415 4.320 -0.002 0.000 0.198 36 K C 1.656 178.258 176.600 0.004 0.000 1.045 36 K CA 0.622 56.908 56.287 -0.001 0.000 0.988 36 K CB 0.149 32.643 32.500 -0.010 0.000 0.783 36 K HN 0.240 nan 8.250 nan 0.000 0.484 37 A N 0.332 123.162 122.820 0.017 0.000 2.195 37 A HA 0.222 4.541 4.320 -0.002 0.000 0.210 37 A C 0.962 178.563 177.584 0.028 0.000 1.165 37 A CA 0.657 52.707 52.037 0.022 0.000 0.806 37 A CB -0.039 18.985 19.000 0.041 0.000 0.847 37 A HN 0.372 nan 8.150 nan 0.000 0.482 38 G N 0.198 109.015 108.800 0.028 0.000 2.326 38 G HA2 -0.027 3.931 3.960 -0.002 0.000 0.286 38 G HA3 -0.027 3.931 3.960 -0.002 0.000 0.286 38 G C 0.192 175.116 174.900 0.041 0.000 1.096 38 G CA 0.956 46.073 45.100 0.028 0.000 1.003 38 G HN 1.742 nan 8.290 nan 0.000 0.503 39 T N -3.455 111.130 114.554 0.052 0.000 2.731 39 T HA 0.937 5.286 4.350 -0.002 0.000 0.300 39 T C 0.189 174.930 174.700 0.069 0.000 1.283 39 T CA 0.222 62.362 62.100 0.068 0.000 1.005 39 T CB 1.676 70.601 68.868 0.096 0.000 1.420 39 T HN 1.834 nan 8.240 nan 0.000 0.503 40 A N 0.009 122.876 122.820 0.078 0.000 2.252 40 A HA 0.540 4.859 4.320 -0.002 0.000 0.305 40 A C 1.325 178.976 177.584 0.112 0.000 1.097 40 A CA -0.657 51.427 52.037 0.079 0.000 0.849 40 A CB 0.296 19.338 19.000 0.070 0.000 1.142 40 A HN 0.916 nan 8.150 nan 0.000 0.499 41 Q N 0.202 120.073 119.800 0.118 0.000 2.226 41 Q HA -0.136 4.203 4.340 -0.002 0.000 0.204 41 Q C 1.957 178.122 176.000 0.276 0.000 0.975 41 Q CA 1.446 57.352 55.803 0.171 0.000 0.866 41 Q CB -0.212 28.643 28.738 0.194 0.000 0.915 41 Q HN 0.987 nan 8.270 nan 0.000 0.440 42 G N 0.440 109.366 108.800 0.210 0.000 2.450 42 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.220 42 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.220 42 G C 1.365 176.356 174.900 0.152 0.000 1.130 42 G CA 1.324 46.540 45.100 0.193 0.000 0.760 42 G HN 0.293 nan 8.290 nan 0.000 0.557 43 T N 0.618 115.255 114.554 0.137 0.000 2.788 43 T HA -0.099 4.250 4.350 -0.002 0.000 0.268 43 T C 1.906 176.705 174.700 0.164 0.000 1.044 43 T CA 0.990 63.160 62.100 0.116 0.000 1.139 43 T CB -0.242 68.727 68.868 0.168 0.000 0.867 43 T HN 0.258 nan 8.240 nan 0.000 0.454 44 F N 1.206 121.195 119.950 0.065 0.000 2.075 44 F HA -0.091 4.435 4.527 -0.002 0.000 0.297 44 F C 1.903 177.702 175.800 -0.002 0.000 1.113 44 F CA 1.051 59.074 58.000 0.037 0.000 1.218 44 F CB -0.516 38.377 39.000 -0.179 0.000 0.984 44 F HN 0.098 nan 8.300 nan 0.000 0.472 45 Y N -0.109 120.419 120.300 0.380 0.000 2.483 45 Y HA -0.136 4.412 4.550 -0.002 0.000 0.291 45 Y C 2.064 177.949 175.900 -0.025 0.000 1.143 45 Y CA 1.020 59.251 58.100 0.219 0.000 1.289 45 Y CB -0.822 37.751 38.460 0.189 0.000 0.983 45 Y HN 0.214 nan 8.280 nan 0.000 0.556 46 L N -1.325 119.865 121.223 -0.055 0.000 2.141 46 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 46 L C 1.236 177.809 176.870 -0.495 0.000 1.094 46 L CA 1.938 56.576 54.840 -0.337 0.000 0.763 46 L CB -0.560 41.135 42.059 -0.607 0.000 0.908 46 L HN 0.160 nan 8.230 nan 0.000 0.437 47 Y N -2.129 118.009 120.300 -0.270 0.000 2.507 47 Y HA 0.336 4.885 4.550 -0.002 0.000 0.263 47 Y C -0.063 175.232 175.900 -1.010 0.000 1.093 47 Y CA -0.659 57.065 58.100 -0.627 0.000 1.285 47 Y CB 0.165 38.195 38.460 -0.716 0.000 1.115 47 Y HN -0.060 nan 8.280 nan 0.000 0.533 48 F N -0.826 119.045 119.950 -0.133 0.000 2.557 48 F HA 0.286 4.812 4.527 -0.002 0.000 0.316 48 F C 1.026 176.863 175.800 0.062 0.000 1.141 48 F CA -1.431 56.468 58.000 -0.170 0.000 0.922 48 F CB 1.587 40.240 39.000 -0.577 0.000 1.194 48 F HN -0.220 nan 8.300 nan 0.000 0.443 49 S N 0.373 116.262 115.700 0.316 0.000 2.453 49 S HA 0.135 4.603 4.470 -0.002 0.000 0.231 49 S C 0.502 175.370 174.600 0.446 0.000 1.005 49 S CA 0.818 59.230 58.200 0.354 0.000 0.949 49 S CB -0.303 63.028 63.200 0.218 0.000 0.774 49 S HN 0.763 nan 8.310 nan 0.000 0.510 50 S N -0.610 115.343 115.700 0.422 0.000 2.683 50 S HA 0.469 4.937 4.470 -0.002 0.000 0.269 50 S C -0.139 174.663 174.600 0.337 0.000 1.165 50 S CA -0.991 57.431 58.200 0.370 0.000 0.840 50 S CB 0.894 64.230 63.200 0.227 0.000 1.169 50 S HN 0.034 nan 8.310 nan 0.000 0.490 51 K N 0.867 121.382 120.400 0.192 0.000 2.097 51 K HA 0.031 4.350 4.320 -0.002 0.000 0.205 51 K C 1.752 178.369 176.600 0.028 0.000 1.050 51 K CA 1.645 57.997 56.287 0.108 0.000 0.938 51 K CB -0.476 32.028 32.500 0.007 0.000 0.718 51 K HN 0.536 nan 8.250 nan 0.000 0.442 52 N N 0.652 119.378 118.700 0.043 0.000 2.166 52 N HA -0.135 4.603 4.740 -0.002 0.000 0.186 52 N C 1.731 177.244 175.510 0.005 0.000 1.019 52 N CA 0.687 53.744 53.050 0.012 0.000 0.856 52 N CB -0.096 38.411 38.487 0.034 0.000 0.993 52 N HN 0.157 nan 8.380 nan 0.000 0.426 53 A N 1.000 123.859 122.820 0.066 0.000 2.178 53 A HA -0.050 4.268 4.320 -0.002 0.000 0.218 53 A C 2.014 179.615 177.584 0.027 0.000 1.157 53 A CA 0.795 52.900 52.037 0.113 0.000 0.689 53 A CB -0.462 18.687 19.000 0.248 0.000 0.787 53 A HN 0.205 nan 8.150 nan 0.000 0.465 54 L N -0.352 120.736 121.223 -0.225 0.000 2.217 54 L HA -0.120 4.219 4.340 -0.002 0.000 0.211 54 L C 2.106 178.814 176.870 -0.271 0.000 1.107 54 L CA 0.197 54.721 54.840 -0.527 0.000 0.783 54 L CB -0.439 41.273 42.059 -0.577 0.000 0.919 54 L HN 0.282 nan 8.230 nan 0.000 0.442 55 I N 0.439 120.900 120.570 -0.182 0.000 2.087 55 I HA -0.217 3.951 4.170 -0.002 0.000 0.240 55 I C 0.033 176.028 176.117 -0.203 0.000 1.054 55 I CA 1.953 63.137 61.300 -0.192 0.000 1.311 55 I CB -2.759 35.131 38.000 -0.182 0.000 1.024 55 I HN 0.164 nan 8.210 nan 0.000 0.402 56 P HA -0.133 nan 4.420 nan 0.000 0.216 56 P C 1.718 178.977 177.300 -0.069 0.000 1.153 56 P CA 2.237 65.265 63.100 -0.120 0.000 0.858 56 P CB -0.029 31.653 31.700 -0.030 0.000 0.789 57 A N -1.002 121.816 122.820 -0.003 0.000 1.930 57 A HA -0.144 4.174 4.320 -0.002 0.000 0.217 57 A C 2.204 179.758 177.584 -0.050 0.000 1.175 57 A CA 1.256 53.323 52.037 0.050 0.000 0.627 57 A CB -1.510 17.613 19.000 0.205 0.000 0.815 57 A HN 0.111 nan 8.150 nan 0.000 0.443 58 I N -0.375 120.117 120.570 -0.130 0.000 2.252 58 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 58 I C 2.942 178.976 176.117 -0.139 0.000 1.102 58 I CA 0.976 62.182 61.300 -0.155 0.000 1.385 58 I CB -0.315 37.573 38.000 -0.186 0.000 1.064 58 I HN 0.363 nan 8.210 nan 0.000 0.414 59 A N 0.324 123.040 122.820 -0.174 0.000 1.933 59 A HA -0.259 4.059 4.320 -0.002 0.000 0.218 59 A C 2.287 179.860 177.584 -0.019 0.000 1.175 59 A CA 1.853 53.798 52.037 -0.153 0.000 0.628 59 A CB -0.586 18.140 19.000 -0.456 0.000 0.814 59 A HN 0.490 nan 8.150 nan 0.000 0.444 60 E N 0.009 120.191 120.200 -0.031 0.000 2.077 60 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 60 E C 1.794 178.375 176.600 -0.033 0.000 0.989 60 E CA 1.233 57.632 56.400 -0.001 0.000 0.800 60 E CB -0.169 29.538 29.700 0.012 0.000 0.746 60 E HN 0.612 nan 8.360 nan 0.000 0.452 61 N N 0.582 119.252 118.700 -0.049 0.000 2.166 61 N HA -0.159 4.580 4.740 -0.002 0.000 0.186 61 N C 1.979 177.439 175.510 -0.083 0.000 1.019 61 N CA 0.821 53.830 53.050 -0.069 0.000 0.856 61 N CB -0.160 38.272 38.487 -0.092 0.000 0.993 61 N HN 0.207 nan 8.380 nan 0.000 0.426 62 L N 1.603 122.772 121.223 -0.090 0.000 2.093 62 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 62 L C 2.060 178.903 176.870 -0.046 0.000 1.085 62 L CA 1.171 55.958 54.840 -0.088 0.000 0.755 62 L CB -0.705 41.326 42.059 -0.047 0.000 0.904 62 L HN 0.130 nan 8.230 nan 0.000 0.435 63 L N -0.554 120.628 121.223 -0.068 0.000 2.017 63 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 63 L C 2.484 179.181 176.870 -0.288 0.000 1.073 63 L CA 2.598 57.302 54.840 -0.227 0.000 0.745 63 L CB -1.315 40.594 42.059 -0.252 0.000 0.894 63 L HN 0.633 nan 8.230 nan 0.000 0.432 64 T N -2.400 112.041 114.554 -0.188 0.000 2.995 64 T HA -0.237 4.112 4.350 -0.002 0.000 0.269 64 T C 2.043 176.627 174.700 -0.193 0.000 1.091 64 T CA 1.222 63.200 62.100 -0.203 0.000 1.128 64 T CB -0.627 68.162 68.868 -0.131 0.000 0.891 64 T HN 0.605 nan 8.240 nan 0.000 0.492 65 H N 0.521 119.456 119.070 -0.225 0.000 2.395 65 H HA -0.017 4.537 4.556 -0.002 0.000 0.299 65 H C 1.918 177.104 175.328 -0.235 0.000 1.070 65 H CA 1.816 57.742 56.048 -0.204 0.000 1.356 65 H CB -0.448 29.202 29.762 -0.187 0.000 1.401 65 H HN 0.409 nan 8.280 nan 0.000 0.524 66 T N 1.876 116.280 114.554 -0.251 0.000 2.708 66 T HA -0.123 4.225 4.350 -0.002 0.000 0.266 66 T C 2.150 176.514 174.700 -0.560 0.000 1.037 66 T CA 1.145 63.031 62.100 -0.357 0.000 1.146 66 T CB -0.355 68.319 68.868 -0.324 0.000 0.865 66 T HN 0.153 nan 8.240 nan 0.000 0.435 67 L N 1.460 122.275 121.223 -0.680 0.000 2.093 67 L HA -0.030 4.309 4.340 -0.002 0.000 0.208 67 L C 1.807 178.323 176.870 -0.591 0.000 1.085 67 L CA 1.782 56.144 54.840 -0.797 0.000 0.755 67 L CB -0.699 40.898 42.059 -0.770 0.000 0.904 67 L HN 0.051 nan 8.230 nan 0.000 0.435 68 D N -0.849 119.281 120.400 -0.450 0.000 2.117 68 D HA -0.182 4.457 4.640 -0.002 0.000 0.197 68 D C 2.180 178.278 176.300 -0.335 0.000 0.987 68 D CA 0.979 54.771 54.000 -0.347 0.000 0.829 68 D CB -0.074 40.558 40.800 -0.279 0.000 0.961 68 D HN 0.380 nan 8.370 nan 0.000 0.460 69 Q N 0.180 119.738 119.800 -0.405 0.000 2.061 69 Q HA -0.094 4.245 4.340 -0.002 0.000 0.204 69 Q C 2.613 178.471 176.000 -0.236 0.000 0.984 69 Q CA 0.693 56.301 55.803 -0.325 0.000 0.846 69 Q CB -0.299 28.211 28.738 -0.381 0.000 0.902 69 Q HN 0.434 nan 8.270 nan 0.000 0.421 70 I N 0.602 121.000 120.570 -0.287 0.000 2.142 70 I HA -0.286 3.883 4.170 -0.002 0.000 0.240 70 I C 2.324 178.338 176.117 -0.172 0.000 1.078 70 I CA 1.198 62.370 61.300 -0.214 0.000 1.343 70 I CB -0.247 37.571 38.000 -0.303 0.000 1.046 70 I HN 0.162 nan 8.210 nan 0.000 0.405 71 K N 0.756 120.987 120.400 -0.281 0.000 2.097 71 K HA -0.129 4.189 4.320 -0.002 0.000 0.206 71 K C 2.105 178.654 176.600 -0.085 0.000 1.049 71 K CA 1.400 57.588 56.287 -0.165 0.000 0.933 71 K CB -0.491 31.865 32.500 -0.241 0.000 0.717 71 K HN 0.447 nan 8.250 nan 0.000 0.442 72 G N 1.014 109.743 108.800 -0.118 0.000 2.479 72 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.220 72 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.220 72 G C 1.306 176.186 174.900 -0.034 0.000 1.115 72 G CA 0.461 45.515 45.100 -0.077 0.000 0.757 72 G HN 0.270 nan 8.290 nan 0.000 0.560 73 R N -0.926 119.560 120.500 -0.024 0.000 2.393 73 R HA 0.401 4.740 4.340 -0.002 0.000 0.244 73 R C -0.172 176.157 176.300 0.048 0.000 0.920 73 R CA -0.199 55.907 56.100 0.010 0.000 1.076 73 R CB 0.256 30.558 30.300 0.004 0.000 1.119 73 R HN 0.245 nan 8.270 nan 0.000 0.524 74 L N -0.804 120.457 121.223 0.063 0.000 2.341 74 L HA 0.316 4.654 4.340 -0.002 0.000 0.267 74 L C 0.911 177.852 176.870 0.118 0.000 1.009 74 L CA -0.767 54.137 54.840 0.108 0.000 0.819 74 L CB 1.886 44.035 42.059 0.150 0.000 1.323 74 L HN 0.085 nan 8.230 nan 0.000 0.425 75 H N 0.832 119.932 119.070 0.050 0.000 2.729 75 H HA 0.149 4.704 4.556 -0.002 0.000 0.263 75 H C 1.041 176.397 175.328 0.047 0.000 0.961 75 H CA 0.992 57.063 56.048 0.040 0.000 1.217 75 H CB 1.327 31.106 29.762 0.029 0.000 1.447 75 H HN 0.881 nan 8.280 nan 0.000 0.496 76 G N 1.581 110.435 108.800 0.091 0.000 2.316 76 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.203 76 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.203 76 G C 0.531 175.479 174.900 0.080 0.000 0.999 76 G CA 0.412 45.542 45.100 0.050 0.000 0.649 76 G HN 0.534 nan 8.290 nan 0.000 0.489 77 D N 0.903 121.390 120.400 0.145 0.000 2.395 77 D HA 0.393 5.031 4.640 -0.002 0.000 0.213 77 D C 0.580 176.927 176.300 0.078 0.000 1.110 77 D CA -0.076 53.986 54.000 0.104 0.000 0.835 77 D CB 0.166 41.041 40.800 0.125 0.000 0.965 77 D HN 0.409 nan 8.370 nan 0.000 0.505 78 E N 1.938 122.186 120.200 0.080 0.000 2.418 78 E HA 0.100 4.449 4.350 -0.002 0.000 0.261 78 E C 0.443 177.071 176.600 0.046 0.000 1.070 78 E CA -0.047 56.392 56.400 0.065 0.000 0.931 78 E CB 0.516 30.256 29.700 0.067 0.000 0.954 78 E HN 0.316 nan 8.360 nan 0.000 0.439 79 D N 1.691 122.129 120.400 0.063 0.000 2.358 79 D HA -0.061 4.578 4.640 -0.002 0.000 0.244 79 D C 0.728 177.031 176.300 0.006 0.000 1.163 79 D CA -0.421 53.619 54.000 0.068 0.000 0.945 79 D CB 0.560 41.447 40.800 0.144 0.000 1.152 79 D HN 0.430 nan 8.370 nan 0.000 0.451 80 F N 0.261 120.057 119.950 -0.258 0.000 2.091 80 F HA -0.180 4.345 4.527 -0.003 0.000 0.299 80 F C 1.760 177.284 175.800 -0.460 0.000 1.103 80 F CA 1.379 59.090 58.000 -0.482 0.000 1.228 80 F CB -0.180 38.332 39.000 -0.813 0.000 0.984 80 F HN 0.431 nan 8.300 nan 0.000 0.477 81 W N -0.200 121.182 121.300 0.138 0.000 2.374 81 W HA -0.136 4.524 4.660 0.000 0.000 0.288 81 W C 2.515 179.129 176.519 0.158 0.000 1.218 81 W CA 1.269 58.715 57.345 0.169 0.000 1.245 81 W CB -1.135 28.533 29.460 0.347 0.000 1.126 81 W HN -0.165 nan 8.180 nan 0.000 0.545 82 T N 0.337 115.017 114.554 0.209 0.000 2.812 82 T HA -0.154 4.195 4.350 -0.002 0.000 0.264 82 T C 1.905 176.638 174.700 0.054 0.000 1.042 82 T CA 1.451 63.630 62.100 0.133 0.000 1.140 82 T CB -0.548 68.382 68.868 0.104 0.000 0.870 82 T HN -0.113 nan 8.240 nan 0.000 0.445 83 V N 1.669 121.552 119.914 -0.053 0.000 2.295 83 V HA -0.107 4.011 4.120 -0.002 0.000 0.246 83 V C 2.453 178.507 176.094 -0.068 0.000 1.049 83 V CA 1.342 63.603 62.300 -0.066 0.000 1.024 83 V CB -0.630 31.078 31.823 -0.192 0.000 0.648 83 V HN 0.426 nan 8.190 nan 0.000 0.447 84 L N -0.239 120.850 121.223 -0.225 0.000 2.012 84 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 84 L C 2.474 179.443 176.870 0.165 0.000 1.073 84 L CA 2.061 56.847 54.840 -0.089 0.000 0.748 84 L CB -0.601 41.374 42.059 -0.139 0.000 0.891 84 L HN 0.401 nan 8.230 nan 0.000 0.431 85 D N 0.088 120.631 120.400 0.239 0.000 2.106 85 D HA -0.230 4.408 4.640 -0.002 0.000 0.191 85 D C 2.170 178.530 176.300 0.100 0.000 0.997 85 D CA 1.548 55.648 54.000 0.167 0.000 0.834 85 D CB -0.158 40.682 40.800 0.066 0.000 0.956 85 D HN 0.365 nan 8.370 nan 0.000 0.448 86 I N 0.549 121.172 120.570 0.088 0.000 2.226 86 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 86 I C 2.575 178.752 176.117 0.100 0.000 1.100 86 I CA 0.459 61.804 61.300 0.076 0.000 1.374 86 I CB -0.116 37.928 38.000 0.073 0.000 1.057 86 I HN 0.011 nan 8.210 nan 0.000 0.413 87 L N 0.690 121.996 121.223 0.138 0.000 2.083 87 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 87 L C 2.456 179.446 176.870 0.200 0.000 1.083 87 L CA 1.611 56.561 54.840 0.183 0.000 0.752 87 L CB -0.098 42.103 42.059 0.237 0.000 0.899 87 L HN 0.135 nan 8.230 nan 0.000 0.433 88 I N -0.119 120.568 120.570 0.195 0.000 2.202 88 I HA -0.296 3.873 4.170 -0.002 0.000 0.242 88 I C 2.173 178.416 176.117 0.210 0.000 1.091 88 I CA 1.609 63.047 61.300 0.230 0.000 1.368 88 I CB -0.429 37.676 38.000 0.175 0.000 1.058 88 I HN 0.347 nan 8.210 nan 0.000 0.410 89 D N 0.854 121.315 120.400 0.103 0.000 2.092 89 D HA -0.228 4.411 4.640 -0.002 0.000 0.193 89 D C 2.133 178.511 176.300 0.131 0.000 0.994 89 D CA 1.432 55.473 54.000 0.068 0.000 0.828 89 D CB 0.048 40.861 40.800 0.023 0.000 0.963 89 D HN 0.111 nan 8.370 nan 0.000 0.450 90 E N -0.403 119.861 120.200 0.107 0.000 2.085 90 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 90 E C 2.269 178.943 176.600 0.123 0.000 0.994 90 E CA 1.251 57.699 56.400 0.079 0.000 0.801 90 E CB -0.646 29.062 29.700 0.014 0.000 0.743 90 E HN 0.374 nan 8.360 nan 0.000 0.453 91 T N 0.805 115.471 114.554 0.188 0.000 2.746 91 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 91 T C 1.660 176.470 174.700 0.183 0.000 1.039 91 T CA 1.019 63.233 62.100 0.191 0.000 1.142 91 T CB -0.332 68.680 68.868 0.239 0.000 0.866 91 T HN 0.062 nan 8.240 nan 0.000 0.444 92 F N 0.524 120.526 119.950 0.087 0.000 2.186 92 F HA 0.082 4.608 4.527 -0.002 0.000 0.299 92 F C 1.995 177.802 175.800 0.013 0.000 1.090 92 F CA 0.312 58.391 58.000 0.132 0.000 1.307 92 F CB -0.608 38.470 39.000 0.131 0.000 1.019 92 F HN 0.056 nan 8.300 nan 0.000 0.489 93 L N -0.074 121.250 121.223 0.169 0.000 2.017 93 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 93 L C 2.254 179.090 176.870 -0.057 0.000 1.073 93 L CA 1.665 56.516 54.840 0.019 0.000 0.745 93 L CB -0.930 41.154 42.059 0.041 0.000 0.894 93 L HN 0.093 nan 8.230 nan 0.000 0.432 94 I N -1.589 118.998 120.570 0.028 0.000 2.315 94 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 94 I C 2.099 178.218 176.117 0.003 0.000 1.117 94 I CA 1.185 62.536 61.300 0.086 0.000 1.404 94 I CB -0.434 37.673 38.000 0.179 0.000 1.071 94 I HN 0.230 nan 8.210 nan 0.000 0.419 95 T N -0.252 114.270 114.554 -0.053 0.000 2.857 95 T HA -0.193 4.156 4.350 -0.002 0.000 0.266 95 T C 1.789 176.320 174.700 -0.281 0.000 1.048 95 T CA 1.263 63.312 62.100 -0.085 0.000 1.139 95 T CB -0.160 68.679 68.868 -0.049 0.000 0.874 95 T HN 0.420 nan 8.240 nan 0.000 0.455 96 E N 1.105 120.926 120.200 -0.631 0.000 2.051 96 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 96 E C 2.392 178.711 176.600 -0.469 0.000 0.991 96 E CA 0.975 56.779 56.400 -0.995 0.000 0.799 96 E CB -0.011 28.963 29.700 -1.210 0.000 0.748 96 E HN 0.363 nan 8.360 nan 0.000 0.449 97 R N -0.807 119.446 120.500 -0.411 0.000 2.093 97 R HA -0.056 4.282 4.340 -0.002 0.000 0.224 97 R C 0.888 176.841 176.300 -0.579 0.000 1.101 97 R CA 1.159 56.963 56.100 -0.494 0.000 0.979 97 R CB 0.144 30.070 30.300 -0.624 0.000 0.877 97 R HN 0.262 nan 8.270 nan 0.000 0.441 98 H N 0.612 119.625 119.070 -0.096 0.000 2.467 98 H HA 0.110 4.665 4.556 -0.002 0.000 0.275 98 H C 0.552 175.857 175.328 -0.038 0.000 1.131 98 H CA 0.013 56.018 56.048 -0.072 0.000 0.989 98 H CB 0.737 30.444 29.762 -0.091 0.000 1.696 98 H HN 0.357 nan 8.280 nan 0.000 0.574 99 K N 0.685 121.092 120.400 0.012 0.000 2.152 99 K HA -0.165 4.154 4.320 -0.002 0.000 0.206 99 K C 1.245 177.886 176.600 0.067 0.000 1.048 99 K CA 1.815 58.124 56.287 0.038 0.000 0.933 99 K CB 0.036 32.535 32.500 -0.001 0.000 0.721 99 K HN 0.147 nan 8.250 nan 0.000 0.447 100 D N 1.818 122.251 120.400 0.054 0.000 2.144 100 D HA -0.191 4.448 4.640 -0.002 0.000 0.199 100 D C 1.961 178.292 176.300 0.052 0.000 0.984 100 D CA 1.072 55.103 54.000 0.052 0.000 0.834 100 D CB -0.350 40.471 40.800 0.036 0.000 0.955 100 D HN 0.431 nan 8.370 nan 0.000 0.465 101 I N 0.296 120.900 120.570 0.055 0.000 2.406 101 I HA -0.123 4.045 4.170 -0.002 0.000 0.249 101 I C 2.617 178.766 176.117 0.053 0.000 1.122 101 I CA 0.430 61.744 61.300 0.022 0.000 1.431 101 I CB -0.054 37.937 38.000 -0.015 0.000 1.087 101 I HN -0.085 nan 8.210 nan 0.000 0.424 102 I N 0.091 120.734 120.570 0.122 0.000 2.179 102 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 102 I C 2.544 178.835 176.117 0.290 0.000 1.088 102 I CA 1.206 62.634 61.300 0.215 0.000 1.357 102 I CB -0.307 37.836 38.000 0.239 0.000 1.051 102 I HN 0.007 nan 8.210 nan 0.000 0.409 103 V N 0.853 120.915 119.914 0.246 0.000 2.343 103 V HA -0.273 3.845 4.120 -0.002 0.000 0.247 103 V C 2.415 178.614 176.094 0.176 0.000 1.051 103 V CA 1.653 64.106 62.300 0.256 0.000 1.036 103 V CB -0.514 31.392 31.823 0.138 0.000 0.654 103 V HN 0.373 nan 8.190 nan 0.000 0.451 104 L N -0.167 121.104 121.223 0.080 0.000 2.079 104 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 104 L C 2.341 179.175 176.870 -0.060 0.000 1.081 104 L CA 2.163 57.007 54.840 0.005 0.000 0.752 104 L CB -0.825 41.216 42.059 -0.030 0.000 0.896 104 L HN 0.366 nan 8.230 nan 0.000 0.433 105 C N -1.456 117.770 119.300 -0.124 0.000 2.440 105 C HA -0.134 4.325 4.460 -0.002 0.000 0.278 105 C C 2.488 177.246 174.990 -0.386 0.000 1.295 105 C CA 0.490 59.257 59.018 -0.419 0.000 1.738 105 C CB -1.204 26.091 27.740 -0.742 0.000 1.987 105 C HN 0.598 nan 8.230 nan 0.000 0.492 106 Y N 2.102 122.381 120.300 -0.035 0.000 2.181 106 Y HA -0.243 4.305 4.550 -0.002 0.000 0.288 106 Y C 2.960 178.865 175.900 0.008 0.000 1.146 106 Y CA 1.983 60.149 58.100 0.109 0.000 1.164 106 Y CB -0.341 38.228 38.460 0.183 0.000 0.982 106 Y HN 0.452 nan 8.280 nan 0.000 0.515 107 S N -0.710 115.079 115.700 0.148 0.000 2.355 107 S HA -0.115 4.354 4.470 -0.002 0.000 0.222 107 S C 2.253 176.850 174.600 -0.006 0.000 1.031 107 S CA 1.054 59.290 58.200 0.059 0.000 0.993 107 S CB -1.206 62.018 63.200 0.040 0.000 0.859 107 S HN 0.429 nan 8.310 nan 0.000 0.453 108 G N 2.055 110.823 108.800 -0.053 0.000 2.464 108 G HA2 -0.008 3.950 3.960 -0.002 0.000 0.214 108 G HA3 -0.008 3.950 3.960 -0.002 0.000 0.214 108 G C 1.344 176.188 174.900 -0.094 0.000 1.218 108 G CA 0.825 45.877 45.100 -0.081 0.000 0.794 108 G HN 0.399 nan 8.290 nan 0.000 0.542 109 L N 1.603 122.731 121.223 -0.158 0.000 2.051 109 L HA -0.113 4.226 4.340 -0.002 0.000 0.214 109 L C 3.258 180.093 176.870 -0.057 0.000 1.076 109 L CA 1.866 56.623 54.840 -0.137 0.000 0.758 109 L CB -0.958 40.948 42.059 -0.254 0.000 0.890 109 L HN 0.319 nan 8.230 nan 0.000 0.433 110 A N -0.786 122.014 122.820 -0.033 0.000 1.873 110 A HA -0.154 4.165 4.320 -0.002 0.000 0.215 110 A C 2.306 179.793 177.584 -0.161 0.000 1.186 110 A CA 1.603 53.616 52.037 -0.039 0.000 0.616 110 A CB -0.700 18.317 19.000 0.028 0.000 0.823 110 A HN 0.371 nan 8.150 nan 0.000 0.442 111 I N -0.279 120.218 120.570 -0.121 0.000 2.315 111 I HA -0.250 3.919 4.170 -0.002 0.000 0.251 111 I C 1.581 177.588 176.117 -0.184 0.000 1.125 111 I CA 1.926 63.137 61.300 -0.147 0.000 1.392 111 I CB -0.241 37.725 38.000 -0.057 0.000 1.065 111 I HN 0.321 nan 8.210 nan 0.000 0.424 112 D N -0.762 119.587 120.400 -0.086 0.000 2.358 112 D HA 0.012 4.651 4.640 -0.002 0.000 0.224 112 D C -0.011 176.400 176.300 0.185 0.000 1.123 112 D CA -0.178 53.866 54.000 0.074 0.000 0.833 112 D CB -0.233 40.603 40.800 0.061 0.000 0.946 112 D HN 0.320 nan 8.370 nan 0.000 0.505 113 H N -1.319 117.772 119.070 0.034 0.000 2.604 113 H HA -0.158 4.396 4.556 -0.002 0.000 0.321 113 H C -0.208 175.147 175.328 0.044 0.000 1.132 113 H CA 0.900 56.974 56.048 0.042 0.000 1.129 113 H CB -2.240 27.545 29.762 0.039 0.000 1.526 113 H HN -0.041 nan 8.280 nan 0.000 0.415 114 S N -0.468 115.296 115.700 0.106 0.000 2.901 114 S HA 0.188 4.656 4.470 -0.002 0.000 0.248 114 S C 1.379 176.028 174.600 0.082 0.000 1.021 114 S CA -0.420 57.834 58.200 0.089 0.000 1.090 114 S CB 0.188 63.426 63.200 0.063 0.000 1.039 114 S HN 0.372 nan 8.310 nan 0.000 0.514 115 M N 1.516 121.180 119.600 0.107 0.000 2.446 115 M HA -0.107 4.371 4.480 -0.002 0.000 0.263 115 M C 2.345 178.759 176.300 0.191 0.000 1.066 115 M CA 1.153 56.552 55.300 0.165 0.000 1.087 115 M CB -0.234 32.476 32.600 0.182 0.000 1.406 115 M HN 0.397 nan 8.290 nan 0.000 0.459 116 E N 1.208 121.495 120.200 0.145 0.000 2.274 116 E HA -0.160 4.189 4.350 -0.002 0.000 0.194 116 E C 1.282 177.976 176.600 0.157 0.000 0.996 116 E CA 1.072 57.557 56.400 0.141 0.000 0.840 116 E CB -0.379 29.387 29.700 0.111 0.000 0.772 116 E HN 0.471 nan 8.360 nan 0.000 0.491 117 K N -0.233 120.252 120.400 0.141 0.000 2.147 117 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 117 K C 1.770 178.497 176.600 0.210 0.000 1.049 117 K CA 1.108 57.472 56.287 0.129 0.000 0.936 117 K CB -0.223 32.315 32.500 0.063 0.000 0.722 117 K HN 0.173 nan 8.250 nan 0.000 0.446 118 W N 2.518 123.833 121.300 0.026 0.000 2.374 118 W HA -0.133 4.526 4.660 -0.002 0.000 0.288 118 W C 1.634 178.179 176.519 0.043 0.000 1.218 118 W CA 1.113 58.467 57.345 0.014 0.000 1.245 118 W CB -0.070 29.339 29.460 -0.084 0.000 1.126 118 W HN 0.083 nan 8.180 nan 0.000 0.545 119 E N -1.017 119.341 120.200 0.263 0.000 2.072 119 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 119 E C 2.022 178.781 176.600 0.266 0.000 0.985 119 E CA 1.994 58.534 56.400 0.232 0.000 0.801 119 E CB -0.931 28.891 29.700 0.203 0.000 0.750 119 E HN 0.152 nan 8.360 nan 0.000 0.452 120 T N 2.065 116.751 114.554 0.220 0.000 2.684 120 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 120 T C 2.138 176.946 174.700 0.180 0.000 1.036 120 T CA 0.957 63.165 62.100 0.180 0.000 1.148 120 T CB -0.262 68.689 68.868 0.137 0.000 0.863 120 T HN 0.110 nan 8.240 nan 0.000 0.436 121 I N -0.295 120.408 120.570 0.223 0.000 2.264 121 I HA -0.210 3.959 4.170 -0.002 0.000 0.248 121 I C 1.964 178.182 176.117 0.168 0.000 1.111 121 I CA 1.627 63.055 61.300 0.214 0.000 1.382 121 I CB -0.333 37.858 38.000 0.318 0.000 1.060 121 I HN 0.303 nan 8.210 nan 0.000 0.418 122 Y N 0.286 120.550 120.300 -0.059 0.000 2.561 122 Y HA -0.173 4.376 4.550 -0.003 0.000 0.291 122 Y C 2.584 178.258 175.900 -0.378 0.000 1.141 122 Y CA 0.238 58.127 58.100 -0.350 0.000 1.303 122 Y CB -0.053 37.889 38.460 -0.864 0.000 1.015 122 Y HN 0.221 nan 8.280 nan 0.000 0.547 123 Q N 1.214 121.045 119.800 0.052 0.000 2.082 123 Q HA -0.231 4.107 4.340 -0.002 0.000 0.211 123 Q C -0.919 175.171 176.000 0.150 0.000 1.002 123 Q CA 2.286 58.195 55.803 0.176 0.000 0.868 123 Q CB -1.379 27.459 28.738 0.166 0.000 0.931 123 Q HN 0.309 nan 8.270 nan 0.000 0.414 124 P HA -0.136 nan 4.420 nan 0.000 0.218 124 P C 1.078 178.487 177.300 0.182 0.000 1.149 124 P CA 1.122 64.283 63.100 0.101 0.000 0.817 124 P CB -0.439 31.274 31.700 0.021 0.000 0.785 125 Y N -1.492 118.758 120.300 -0.083 0.000 2.184 125 Y HA -0.225 4.323 4.550 -0.002 0.000 0.290 125 Y C 2.217 178.248 175.900 0.218 0.000 1.129 125 Y CA 0.989 59.053 58.100 -0.060 0.000 1.144 125 Y CB -0.438 37.808 38.460 -0.357 0.000 0.995 125 Y HN -0.086 nan 8.280 nan 0.000 0.513 126 Y N -0.752 119.652 120.300 0.173 0.000 2.145 126 Y HA -0.339 4.210 4.550 -0.002 0.000 0.286 126 Y C 3.089 179.060 175.900 0.118 0.000 1.145 126 Y CA 0.873 59.012 58.100 0.065 0.000 1.148 126 Y CB -0.539 37.961 38.460 0.067 0.000 0.981 126 Y HN 0.151 nan 8.280 nan 0.000 0.507 127 S N -0.070 115.829 115.700 0.331 0.000 2.359 127 S HA -0.288 4.181 4.470 -0.002 0.000 0.224 127 S C 1.726 176.466 174.600 0.233 0.000 1.035 127 S CA 1.759 60.096 58.200 0.228 0.000 1.018 127 S CB -0.747 62.571 63.200 0.196 0.000 0.876 127 S HN 0.627 nan 8.310 nan 0.000 0.448 128 W N 1.579 122.946 121.300 0.111 0.000 2.338 128 W HA -0.024 4.634 4.660 -0.002 0.000 0.304 128 W C 2.035 178.612 176.519 0.096 0.000 1.212 128 W CA 1.424 58.827 57.345 0.097 0.000 1.264 128 W CB -0.524 29.006 29.460 0.117 0.000 1.142 128 W HN 0.319 nan 8.180 nan 0.000 0.512 129 L N 0.721 122.077 121.223 0.222 0.000 2.093 129 L HA -0.175 4.163 4.340 -0.002 0.000 0.208 129 L C 2.558 179.358 176.870 -0.117 0.000 1.085 129 L CA 2.076 56.859 54.840 -0.096 0.000 0.755 129 L CB -0.746 41.393 42.059 0.134 0.000 0.904 129 L HN 0.160 nan 8.230 nan 0.000 0.435 130 E N 0.317 120.509 120.200 -0.014 0.000 2.058 130 E HA -0.294 4.055 4.350 -0.002 0.000 0.194 130 E C 2.073 178.625 176.600 -0.081 0.000 0.997 130 E CA 1.563 57.948 56.400 -0.026 0.000 0.801 130 E CB 0.082 29.796 29.700 0.023 0.000 0.746 130 E HN 0.439 nan 8.360 nan 0.000 0.450 131 K N 0.150 120.486 120.400 -0.107 0.000 2.097 131 K HA -0.107 4.212 4.320 -0.002 0.000 0.206 131 K C 2.220 178.707 176.600 -0.188 0.000 1.049 131 K CA 1.209 57.418 56.287 -0.130 0.000 0.933 131 K CB -0.097 32.332 32.500 -0.118 0.000 0.717 131 K HN 0.261 nan 8.250 nan 0.000 0.442 132 I N 0.892 121.281 120.570 -0.300 0.000 2.315 132 I HA -0.260 3.908 4.170 -0.002 0.000 0.248 132 I C 2.128 178.174 176.117 -0.118 0.000 1.117 132 I CA 1.192 62.327 61.300 -0.276 0.000 1.404 132 I CB -0.175 37.527 38.000 -0.498 0.000 1.071 132 I HN 0.139 nan 8.210 nan 0.000 0.419 133 I N 0.653 121.158 120.570 -0.109 0.000 2.252 133 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 133 I C 2.002 177.993 176.117 -0.210 0.000 1.102 133 I CA 1.613 62.798 61.300 -0.190 0.000 1.385 133 I CB -0.540 37.368 38.000 -0.154 0.000 1.064 133 I HN 0.284 nan 8.210 nan 0.000 0.414 134 N N 0.715 119.328 118.700 -0.145 0.000 2.120 134 N HA -0.235 4.504 4.740 -0.002 0.000 0.188 134 N C 1.885 177.314 175.510 -0.136 0.000 1.024 134 N CA 1.001 53.976 53.050 -0.126 0.000 0.852 134 N CB -0.052 38.381 38.487 -0.090 0.000 1.003 134 N HN 0.259 nan 8.380 nan 0.000 0.424 135 K N 0.933 121.255 120.400 -0.130 0.000 2.097 135 K HA -0.040 4.279 4.320 -0.002 0.000 0.206 135 K C 1.888 178.407 176.600 -0.135 0.000 1.049 135 K CA 1.084 57.301 56.287 -0.117 0.000 0.933 135 K CB 0.002 32.440 32.500 -0.103 0.000 0.717 135 K HN 0.120 nan 8.250 nan 0.000 0.442 136 A N 0.728 123.445 122.820 -0.173 0.000 2.014 136 A HA -0.022 4.297 4.320 -0.002 0.000 0.218 136 A C 1.944 179.381 177.584 -0.244 0.000 1.163 136 A CA 0.835 52.737 52.037 -0.225 0.000 0.652 136 A CB -0.325 18.419 19.000 -0.426 0.000 0.808 136 A HN 0.289 nan 8.150 nan 0.000 0.449 137 I N -0.392 120.034 120.570 -0.240 0.000 2.233 137 I HA -0.207 3.961 4.170 -0.002 0.000 0.243 137 I C 2.895 178.867 176.117 -0.241 0.000 1.093 137 I CA 0.991 62.169 61.300 -0.204 0.000 1.380 137 I CB -0.299 37.602 38.000 -0.165 0.000 1.067 137 I HN 0.334 nan 8.210 nan 0.000 0.413 138 A N 0.648 123.331 122.820 -0.228 0.000 2.070 138 A HA -0.151 4.168 4.320 -0.002 0.000 0.220 138 A C 1.592 178.932 177.584 -0.407 0.000 1.159 138 A CA 1.518 53.393 52.037 -0.271 0.000 0.656 138 A CB -0.465 18.436 19.000 -0.164 0.000 0.800 138 A HN 0.440 nan 8.150 nan 0.000 0.453 139 N N -0.362 118.153 118.700 -0.308 0.000 2.251 139 N HA 0.054 4.792 4.740 -0.002 0.000 0.217 139 N C -0.581 174.842 175.510 -0.145 0.000 1.124 139 N CA 0.069 52.984 53.050 -0.224 0.000 0.843 139 N CB -0.041 38.400 38.487 -0.078 0.000 1.024 139 N HN 0.507 nan 8.380 nan 0.000 0.501 140 H N -0.445 118.617 119.070 -0.013 0.000 2.776 140 H HA -0.153 4.401 4.556 -0.002 0.000 0.300 140 H C 0.472 175.823 175.328 0.038 0.000 1.161 140 H CA 0.823 56.873 56.048 0.004 0.000 1.147 140 H CB -1.631 28.140 29.762 0.015 0.000 1.366 140 H HN 0.529 nan 8.280 nan 0.000 0.397 141 E N -0.277 119.967 120.200 0.073 0.000 2.276 141 E HA 0.190 4.539 4.350 -0.002 0.000 0.193 141 E C 0.505 177.178 176.600 0.122 0.000 0.983 141 E CA 0.506 56.995 56.400 0.149 0.000 0.861 141 E CB 0.929 30.662 29.700 0.054 0.000 0.817 141 E HN 0.055 nan 8.360 nan 0.000 0.485 142 V N 1.542 121.407 119.914 -0.082 0.000 2.656 142 V HA 0.142 4.261 4.120 -0.002 0.000 0.307 142 V C -0.010 176.044 176.094 -0.067 0.000 1.051 142 V CA -0.857 61.355 62.300 -0.147 0.000 0.893 142 V CB 2.021 33.537 31.823 -0.512 0.000 0.999 142 V HN 0.060 nan 8.190 nan 0.000 0.426 143 T N 3.695 118.239 114.554 -0.016 0.000 2.939 143 T HA 0.010 4.358 4.350 -0.002 0.000 0.312 143 T C 0.195 174.877 174.700 -0.030 0.000 1.064 143 T CA 0.536 62.634 62.100 -0.004 0.000 1.136 143 T CB 0.293 69.161 68.868 0.001 0.000 1.035 143 T HN 0.791 nan 8.240 nan 0.000 0.538 144 E N 0.387 120.583 120.200 -0.007 0.000 2.349 144 E HA 0.396 4.744 4.350 -0.002 0.000 0.265 144 E C 1.258 177.844 176.600 -0.023 0.000 1.064 144 E CA 0.429 56.818 56.400 -0.018 0.000 0.886 144 E CB 0.300 30.005 29.700 0.009 0.000 1.036 144 E HN 0.831 nan 8.360 nan 0.000 0.413 145 G N 3.474 112.256 108.800 -0.031 0.000 2.279 145 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.223 145 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.223 145 G C 0.532 175.412 174.900 -0.034 0.000 1.015 145 G CA 0.102 45.184 45.100 -0.031 0.000 0.621 145 G HN 0.732 nan 8.290 nan 0.000 0.506 146 I N -0.185 120.366 120.570 -0.032 0.000 2.892 146 I HA 0.413 4.581 4.170 -0.002 0.000 0.287 146 I C 0.323 176.438 176.117 -0.003 0.000 1.205 146 I CA -0.344 60.947 61.300 -0.015 0.000 1.409 146 I CB 0.492 38.492 38.000 -0.000 0.000 1.367 146 I HN 0.097 nan 8.210 nan 0.000 0.597 147 N N 3.578 122.295 118.700 0.028 0.000 2.402 147 N HA 0.026 4.765 4.740 -0.002 0.000 0.252 147 N C 0.971 176.545 175.510 0.106 0.000 1.118 147 N CA 0.447 53.530 53.050 0.056 0.000 0.945 147 N CB 1.086 39.610 38.487 0.063 0.000 1.147 147 N HN 0.851 nan 8.380 nan 0.000 0.495 148 S N 3.991 119.715 115.700 0.040 0.000 2.383 148 S HA -0.098 4.370 4.470 -0.002 0.000 0.227 148 S C 1.546 176.161 174.600 0.026 0.000 1.026 148 S CA 0.853 59.061 58.200 0.013 0.000 0.981 148 S CB -0.014 63.168 63.200 -0.031 0.000 0.818 148 S HN 0.566 nan 8.310 nan 0.000 0.472 149 K N -0.194 120.231 120.400 0.042 0.000 2.025 149 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 149 K C 1.874 178.472 176.600 -0.003 0.000 1.049 149 K CA 1.538 57.836 56.287 0.019 0.000 0.933 149 K CB -0.341 32.180 32.500 0.035 0.000 0.714 149 K HN 0.606 nan 8.250 nan 0.000 0.438 150 W N 1.735 122.978 121.300 -0.095 0.000 2.381 150 W HA -0.165 4.493 4.660 -0.003 0.000 0.301 150 W C 1.925 178.387 176.519 -0.095 0.000 1.205 150 W CA 1.713 58.995 57.345 -0.105 0.000 1.285 150 W CB -0.370 29.049 29.460 -0.070 0.000 1.133 150 W HN -0.058 nan 8.180 nan 0.000 0.521 151 T N 0.489 115.109 114.554 0.110 0.000 2.821 151 T HA -0.165 4.183 4.350 -0.002 0.000 0.267 151 T C 1.948 176.561 174.700 -0.145 0.000 1.046 151 T CA 1.738 63.825 62.100 -0.020 0.000 1.139 151 T CB -0.858 68.076 68.868 0.109 0.000 0.871 151 T HN 0.242 nan 8.240 nan 0.000 0.454 152 A N 2.003 124.756 122.820 -0.112 0.000 1.883 152 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 152 A C 2.387 179.862 177.584 -0.181 0.000 1.186 152 A CA 1.537 53.522 52.037 -0.087 0.000 0.624 152 A CB -0.497 18.483 19.000 -0.032 0.000 0.822 152 A HN 0.425 nan 8.150 nan 0.000 0.444 153 R N -1.080 119.176 120.500 -0.406 0.000 2.092 153 R HA -0.063 4.276 4.340 -0.002 0.000 0.231 153 R C 2.270 178.305 176.300 -0.441 0.000 1.119 153 R CA 1.756 57.505 56.100 -0.585 0.000 0.970 153 R CB -0.707 29.054 30.300 -0.898 0.000 0.864 153 R HN 0.512 nan 8.270 nan 0.000 0.440 154 T N 1.238 115.426 114.554 -0.609 0.000 2.777 154 T HA -0.060 4.289 4.350 -0.002 0.000 0.266 154 T C 1.878 176.435 174.700 -0.238 0.000 1.040 154 T CA 1.067 62.826 62.100 -0.569 0.000 1.141 154 T CB -0.112 68.180 68.868 -0.961 0.000 0.868 154 T HN 0.124 nan 8.240 nan 0.000 0.444 155 I N 0.586 121.068 120.570 -0.147 0.000 2.163 155 I HA -0.154 4.014 4.170 -0.002 0.000 0.243 155 I C 2.242 178.365 176.117 0.009 0.000 1.085 155 I CA 1.414 62.710 61.300 -0.007 0.000 1.347 155 I CB -0.353 37.676 38.000 0.049 0.000 1.044 155 I HN 0.218 nan 8.210 nan 0.000 0.408 156 I N 0.726 121.283 120.570 -0.021 0.000 2.286 156 I HA -0.296 3.873 4.170 -0.002 0.000 0.248 156 I C 2.217 178.347 176.117 0.022 0.000 1.115 156 I CA 1.161 62.472 61.300 0.019 0.000 1.392 156 I CB -0.526 37.466 38.000 -0.014 0.000 1.065 156 I HN 0.323 nan 8.210 nan 0.000 0.418 157 N N 0.926 119.598 118.700 -0.048 0.000 2.058 157 N HA -0.192 4.546 4.740 -0.002 0.000 0.191 157 N C 1.891 177.377 175.510 -0.040 0.000 1.037 157 N CA 1.270 54.273 53.050 -0.078 0.000 0.848 157 N CB -0.609 37.800 38.487 -0.129 0.000 1.021 157 N HN 0.222 nan 8.380 nan 0.000 0.422 158 L N 1.167 122.373 121.223 -0.028 0.000 1.989 158 L HA -0.154 4.185 4.340 -0.002 0.000 0.211 158 L C 2.131 179.029 176.870 0.047 0.000 1.071 158 L CA 1.272 56.109 54.840 -0.004 0.000 0.749 158 L CB -0.391 41.677 42.059 0.015 0.000 0.890 158 L HN -0.080 nan 8.230 nan 0.000 0.431 159 V N -0.453 119.520 119.914 0.097 0.000 2.295 159 V HA -0.287 3.831 4.120 -0.002 0.000 0.246 159 V C 2.438 178.594 176.094 0.103 0.000 1.049 159 V CA 2.155 64.563 62.300 0.180 0.000 1.024 159 V CB -0.690 31.268 31.823 0.225 0.000 0.648 159 V HN 0.503 nan 8.190 nan 0.000 0.447 160 E N -0.031 120.202 120.200 0.055 0.000 2.106 160 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 160 E C 2.138 178.708 176.600 -0.051 0.000 0.984 160 E CA 0.993 57.391 56.400 -0.004 0.000 0.806 160 E CB -0.201 29.510 29.700 0.018 0.000 0.750 160 E HN 0.507 nan 8.360 nan 0.000 0.458 161 N N 0.279 118.959 118.700 -0.033 0.000 2.120 161 N HA -0.098 4.641 4.740 -0.002 0.000 0.188 161 N C 1.822 177.300 175.510 -0.053 0.000 1.024 161 N CA 1.336 54.361 53.050 -0.041 0.000 0.852 161 N CB -0.300 38.165 38.487 -0.036 0.000 1.003 161 N HN 0.073 nan 8.380 nan 0.000 0.424 162 T N 0.839 115.382 114.554 -0.019 0.000 2.708 162 T HA -0.073 4.276 4.350 -0.002 0.000 0.266 162 T C 1.904 176.497 174.700 -0.178 0.000 1.037 162 T CA 1.437 63.559 62.100 0.037 0.000 1.146 162 T CB -0.342 68.675 68.868 0.248 0.000 0.865 162 T HN 0.338 nan 8.240 nan 0.000 0.435 163 A N 1.483 123.976 122.820 -0.544 0.000 1.902 163 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 163 A C 2.202 179.576 177.584 -0.350 0.000 1.181 163 A CA 1.570 52.984 52.037 -1.037 0.000 0.623 163 A CB -0.510 17.850 19.000 -1.067 0.000 0.818 163 A HN 0.566 nan 8.150 nan 0.000 0.443 164 E N -0.621 119.464 120.200 -0.193 0.000 2.072 164 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 164 E C 2.308 178.828 176.600 -0.135 0.000 0.985 164 E CA 1.009 57.351 56.400 -0.098 0.000 0.801 164 E CB -0.150 29.524 29.700 -0.043 0.000 0.750 164 E HN 0.516 nan 8.360 nan 0.000 0.452 165 R N -0.251 120.171 120.500 -0.131 0.000 2.105 165 R HA -0.152 4.187 4.340 -0.002 0.000 0.239 165 R C 2.098 178.269 176.300 -0.214 0.000 1.135 165 R CA 1.335 57.356 56.100 -0.132 0.000 0.967 165 R CB -0.234 30.025 30.300 -0.068 0.000 0.861 165 R HN 0.159 nan 8.270 nan 0.000 0.442 166 F N -0.656 119.034 119.950 -0.433 0.000 2.074 166 F HA -0.150 4.375 4.527 -0.003 0.000 0.293 166 F C 1.488 176.902 175.800 -0.644 0.000 1.116 166 F CA 1.391 59.022 58.000 -0.614 0.000 1.212 166 F CB -0.146 38.384 39.000 -0.783 0.000 0.998 166 F HN -0.070 nan 8.300 nan 0.000 0.471 167 Y N -0.278 119.966 120.300 -0.094 0.000 2.420 167 Y HA 0.085 4.634 4.550 -0.002 0.000 0.292 167 Y C 2.039 177.545 175.900 -0.656 0.000 1.119 167 Y CA 0.980 58.920 58.100 -0.266 0.000 1.229 167 Y CB -0.228 38.178 38.460 -0.091 0.000 1.026 167 Y HN 0.057 nan 8.280 nan 0.000 0.554 168 I N -2.351 117.968 120.570 -0.417 0.000 3.445 168 I HA 0.135 4.304 4.170 -0.002 0.000 0.288 168 I C 2.268 178.104 176.117 -0.468 0.000 1.198 168 I CA 0.792 61.820 61.300 -0.453 0.000 1.417 168 I CB -0.221 37.684 38.000 -0.159 0.000 1.205 168 I HN 0.070 nan 8.210 nan 0.000 0.448 169 G N -0.105 108.496 108.800 -0.331 0.000 2.880 169 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.209 169 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.209 169 G C 0.663 175.522 174.900 -0.067 0.000 1.157 169 G CA -0.228 44.786 45.100 -0.144 0.000 0.779 169 G HN 0.347 nan 8.290 nan 0.000 0.539 170 F N -0.148 119.695 119.950 -0.178 0.000 3.093 170 F HA -0.177 4.348 4.527 -0.003 0.000 0.287 170 F C 0.836 176.445 175.800 -0.320 0.000 0.882 170 F CA 0.850 58.692 58.000 -0.263 0.000 1.063 170 F CB -1.468 37.434 39.000 -0.165 0.000 1.097 170 F HN 0.322 nan 8.300 nan 0.000 0.604 171 E N 1.802 121.845 120.200 -0.262 0.000 1.893 171 E HA 0.156 4.505 4.350 -0.002 0.000 0.269 171 E C 0.093 176.421 176.600 -0.453 0.000 1.129 171 E CA -0.080 56.197 56.400 -0.206 0.000 0.904 171 E CB 0.283 29.921 29.700 -0.103 0.000 1.077 171 E HN 0.512 nan 8.360 nan 0.000 0.407 172 Q N 3.647 123.215 119.800 -0.385 0.000 2.656 172 Q HA 0.125 4.464 4.340 -0.002 0.000 0.389 172 Q C -0.580 175.428 176.000 0.013 0.000 0.883 172 Q CA -0.349 55.180 55.803 -0.457 0.000 1.056 172 Q CB 0.935 29.219 28.738 -0.757 0.000 1.391 172 Q HN 0.484 nan 8.270 nan 0.000 0.399 173 D N 0.700 121.221 120.400 0.201 0.000 2.355 173 D HA -0.011 4.628 4.640 -0.002 0.000 0.218 173 D C 0.290 176.713 176.300 0.206 0.000 1.004 173 D CA 1.009 55.114 54.000 0.176 0.000 0.880 173 D CB 0.730 41.624 40.800 0.156 0.000 0.911 173 D HN 0.330 nan 8.370 nan 0.000 0.528 174 E N 0.152 120.585 120.200 0.389 0.000 2.429 174 E HA 0.148 4.496 4.350 -0.002 0.000 0.276 174 E C -0.455 176.415 176.600 0.449 0.000 0.953 174 E CA -0.751 55.821 56.400 0.287 0.000 0.787 174 E CB 1.486 31.215 29.700 0.048 0.000 1.307 174 E HN -0.125 nan 8.360 nan 0.000 0.458 175 N N 0.813 119.674 118.700 0.269 0.000 2.407 175 N HA -0.059 4.679 4.740 -0.002 0.000 0.250 175 N C 1.070 176.745 175.510 0.274 0.000 1.236 175 N CA 0.215 53.414 53.050 0.250 0.000 0.879 175 N CB 1.252 39.811 38.487 0.120 0.000 1.088 175 N HN 0.287 nan 8.380 nan 0.000 0.450 176 V N 3.605 123.585 119.914 0.110 0.000 2.453 176 V HA -0.198 3.921 4.120 -0.002 0.000 0.252 176 V C 1.850 177.828 176.094 -0.193 0.000 1.068 176 V CA 1.794 63.885 62.300 -0.348 0.000 1.070 176 V CB -0.357 31.051 31.823 -0.691 0.000 0.664 176 V HN 0.623 nan 8.190 nan 0.000 0.461 177 E N -0.227 119.914 120.200 -0.098 0.000 2.153 177 E HA -0.130 4.218 4.350 -0.002 0.000 0.194 177 E C 2.211 178.754 176.600 -0.095 0.000 0.988 177 E CA 1.388 57.715 56.400 -0.121 0.000 0.811 177 E CB -0.450 29.206 29.700 -0.074 0.000 0.746 177 E HN 0.573 nan 8.360 nan 0.000 0.466 178 V N 0.542 120.434 119.914 -0.036 0.000 2.427 178 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 178 V C 1.958 177.988 176.094 -0.107 0.000 1.051 178 V CA 1.448 63.703 62.300 -0.074 0.000 1.048 178 V CB -0.644 31.122 31.823 -0.094 0.000 0.666 178 V HN 0.197 nan 8.190 nan 0.000 0.456 179 Y N 0.795 121.051 120.300 -0.074 0.000 2.145 179 Y HA -0.203 4.346 4.550 -0.001 0.000 0.286 179 Y C 2.536 178.359 175.900 -0.127 0.000 1.145 179 Y CA 1.751 59.830 58.100 -0.036 0.000 1.148 179 Y CB -0.361 38.123 38.460 0.040 0.000 0.981 179 Y HN 0.149 nan 8.280 nan 0.000 0.507 180 K N 0.182 120.443 120.400 -0.231 0.000 2.063 180 K HA -0.242 4.076 4.320 -0.002 0.000 0.208 180 K C 2.107 178.663 176.600 -0.073 0.000 1.048 180 K CA 1.692 57.758 56.287 -0.367 0.000 0.928 180 K CB -0.202 31.941 32.500 -0.596 0.000 0.713 180 K HN 0.196 nan 8.250 nan 0.000 0.442 181 K N 1.204 121.568 120.400 -0.060 0.000 2.097 181 K HA -0.146 4.173 4.320 -0.002 0.000 0.205 181 K C 1.892 178.561 176.600 0.115 0.000 1.050 181 K CA 1.159 57.454 56.287 0.015 0.000 0.938 181 K CB 0.205 32.680 32.500 -0.042 0.000 0.718 181 K HN 0.049 nan 8.250 nan 0.000 0.442 182 E N 0.752 120.992 120.200 0.066 0.000 2.058 182 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 182 E C 2.046 178.755 176.600 0.182 0.000 0.997 182 E CA 1.441 57.898 56.400 0.095 0.000 0.801 182 E CB -0.186 29.525 29.700 0.018 0.000 0.746 182 E HN 0.445 nan 8.360 nan 0.000 0.450 183 I N 0.313 120.994 120.570 0.185 0.000 2.226 183 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 183 I C 2.434 178.724 176.117 0.289 0.000 1.100 183 I CA 0.953 62.386 61.300 0.221 0.000 1.374 183 I CB -0.391 37.745 38.000 0.228 0.000 1.057 183 I HN -0.024 nan 8.210 nan 0.000 0.413 184 F N 1.921 121.958 119.950 0.145 0.000 2.102 184 F HA -0.237 4.288 4.527 -0.003 0.000 0.298 184 F C 2.554 178.446 175.800 0.154 0.000 1.105 184 F CA 2.111 60.207 58.000 0.159 0.000 1.239 184 F CB -0.545 38.512 39.000 0.094 0.000 0.991 184 F HN -0.071 nan 8.300 nan 0.000 0.474 185 T N 0.569 115.321 114.554 0.331 0.000 2.777 185 T HA -0.205 4.143 4.350 -0.002 0.000 0.266 185 T C 1.710 176.472 174.700 0.103 0.000 1.040 185 T CA 1.509 63.718 62.100 0.182 0.000 1.141 185 T CB -0.787 68.186 68.868 0.175 0.000 0.868 185 T HN 0.368 nan 8.240 nan 0.000 0.444 186 F N 1.677 121.652 119.950 0.041 0.000 2.095 186 F HA -0.043 4.482 4.527 -0.002 0.000 0.298 186 F C 1.896 177.715 175.800 0.031 0.000 1.104 186 F CA 1.243 59.267 58.000 0.039 0.000 1.232 186 F CB -0.348 38.690 39.000 0.064 0.000 0.987 186 F HN 0.041 nan 8.300 nan 0.000 0.475 187 L N -0.117 121.245 121.223 0.232 0.000 2.093 187 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 187 L C 2.609 179.527 176.870 0.080 0.000 1.085 187 L CA 1.049 55.989 54.840 0.166 0.000 0.755 187 L CB -0.768 41.421 42.059 0.216 0.000 0.904 187 L HN 0.032 nan 8.230 nan 0.000 0.435 188 K N 0.951 121.289 120.400 -0.102 0.000 2.026 188 K HA -0.150 4.169 4.320 -0.002 0.000 0.208 188 K C 2.210 178.693 176.600 -0.196 0.000 1.048 188 K CA 1.545 57.634 56.287 -0.329 0.000 0.929 188 K CB -0.130 31.982 32.500 -0.648 0.000 0.713 188 K HN 0.264 nan 8.250 nan 0.000 0.439 189 R N -0.178 120.220 120.500 -0.170 0.000 2.120 189 R HA -0.073 4.265 4.340 -0.002 0.000 0.234 189 R C 2.509 178.727 176.300 -0.136 0.000 1.123 189 R CA 1.425 57.434 56.100 -0.152 0.000 0.975 189 R CB -0.253 29.950 30.300 -0.161 0.000 0.866 189 R HN 0.126 nan 8.270 nan 0.000 0.446 190 S N 0.233 115.842 115.700 -0.152 0.000 2.406 190 S HA 0.089 4.558 4.470 -0.002 0.000 0.224 190 S C 1.679 176.276 174.600 -0.005 0.000 1.030 190 S CA 0.472 58.607 58.200 -0.109 0.000 0.958 190 S CB 0.234 63.335 63.200 -0.165 0.000 0.811 190 S HN 0.187 nan 8.310 nan 0.000 0.489 191 L N 0.825 122.094 121.223 0.077 0.000 2.556 191 L HA 0.385 4.724 4.340 -0.002 0.000 0.226 191 L C 1.366 178.347 176.870 0.186 0.000 1.089 191 L CA -0.106 54.803 54.840 0.115 0.000 0.864 191 L CB -0.418 41.718 42.059 0.127 0.000 1.067 191 L HN 0.251 nan 8.230 nan 0.000 0.477 192 G N 0.941 109.869 108.800 0.212 0.000 2.491 192 G HA2 0.278 4.236 3.960 -0.002 0.000 0.242 192 G HA3 0.278 4.236 3.960 -0.002 0.000 0.242 192 G C 0.324 175.283 174.900 0.098 0.000 1.266 192 G CA -0.021 45.196 45.100 0.195 0.000 0.844 192 G HN 0.163 nan 8.290 nan 0.000 0.571 193 T N -0.499 114.129 114.554 0.124 0.000 2.849 193 T HA 0.623 4.972 4.350 -0.002 0.000 0.284 193 T C 1.020 175.740 174.700 0.032 0.000 1.004 193 T CA 0.012 62.156 62.100 0.072 0.000 1.021 193 T CB 1.269 70.195 68.868 0.097 0.000 1.013 193 T HN 1.165 nan 8.240 nan 0.000 0.527 302 F N 3.534 123.480 119.950 -0.006 0.000 2.301 302 F HA -0.078 4.447 4.527 -0.002 0.000 0.260 302 F C -1.377 174.418 175.800 -0.008 0.000 1.135 302 F CA 0.040 58.036 58.000 -0.008 0.000 1.497 302 F CB -1.568 37.427 39.000 -0.009 0.000 1.072 302 F HN 0.246 nan 8.300 nan 0.000 0.675 303 P HA 0.000 nan 4.420 nan 0.000 0.216 303 P CA 0.000 63.154 63.100 0.090 0.000 0.800 303 P CB 0.000 31.744 31.700 0.074 0.000 0.726