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 3cez_1_A DATA FIRST_RESID 10 DATA SEQUENCE YPYPKDDAEL RRRLTPMQYE VTQHAATEPP FTGEYTDTED AGIYHCVVCG DATA SEQUENCE TALFESGAKY HSGCGWPSYF KPIDGEVIDE KMDYTHGMTR VEVRCNQCGA DATA SEQUENCE HLGHVFEDGP RDKTGLRYCI NSAALNFEAK 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 10 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.928 175.900 0.046 0.000 1.272 10 Y CA 0.000 58.122 58.100 0.037 0.000 1.940 10 Y CB 0.000 38.491 38.460 0.051 0.000 1.050 11 P HA -0.137 nan 4.420 nan 0.000 0.216 11 P C 0.303 177.688 177.300 0.142 0.000 1.153 11 P CA 1.029 64.207 63.100 0.131 0.000 0.844 11 P CB 0.270 32.035 31.700 0.109 0.000 0.787 12 Y N 3.220 123.561 120.300 0.068 0.000 2.721 12 Y HA 0.132 4.715 4.550 0.055 0.000 0.329 12 Y C -2.015 173.910 175.900 0.041 0.000 1.211 12 Y CA -2.166 55.957 58.100 0.037 0.000 1.512 12 Y CB -0.381 38.087 38.460 0.013 0.000 1.249 12 Y HN -0.012 nan 8.280 nan 0.000 0.549 13 P HA 0.194 nan 4.420 nan 0.000 0.271 13 P C -1.054 176.089 177.300 -0.262 0.000 1.226 13 P CA -0.072 62.844 63.100 -0.306 0.000 0.765 13 P CB 0.374 31.893 31.700 -0.302 0.000 0.835 14 K N 2.052 122.416 120.400 -0.061 0.000 2.383 14 K HA 0.202 4.546 4.320 0.041 0.000 0.286 14 K C -0.160 176.438 176.600 -0.005 0.000 1.051 14 K CA -0.125 56.169 56.287 0.013 0.000 0.974 14 K CB -0.210 32.322 32.500 0.053 0.000 0.968 14 K HN 0.532 nan 8.250 nan 0.000 0.475 15 D N 2.267 122.678 120.400 0.019 0.000 2.375 15 D HA 0.145 4.810 4.640 0.041 0.000 0.259 15 D C 0.059 176.402 176.300 0.071 0.000 1.235 15 D CA -0.409 53.606 54.000 0.026 0.000 0.924 15 D CB 1.210 42.008 40.800 -0.004 0.000 1.143 15 D HN 0.603 nan 8.370 nan 0.000 0.529 16 D N 2.160 122.610 120.400 0.084 0.000 2.117 16 D HA -0.083 4.582 4.640 0.041 0.000 0.198 16 D C 1.896 178.257 176.300 0.101 0.000 0.982 16 D CA 1.476 55.556 54.000 0.133 0.000 0.828 16 D CB 0.456 41.339 40.800 0.139 0.000 0.967 16 D HN 0.387 nan 8.370 nan 0.000 0.464 17 A N 0.620 123.472 122.820 0.055 0.000 1.908 17 A HA -0.218 4.127 4.320 0.041 0.000 0.218 17 A C 2.171 179.772 177.584 0.028 0.000 1.181 17 A CA 1.671 53.722 52.037 0.024 0.000 0.627 17 A CB -0.739 18.271 19.000 0.016 0.000 0.818 17 A HN 0.284 nan 8.150 nan 0.000 0.445 18 E N 0.288 120.513 120.200 0.043 0.000 2.051 18 E HA -0.177 4.198 4.350 0.041 0.000 0.192 18 E C 2.064 178.709 176.600 0.076 0.000 0.991 18 E CA 1.331 57.761 56.400 0.050 0.000 0.799 18 E CB -0.347 29.383 29.700 0.050 0.000 0.748 18 E HN 0.634 nan 8.360 nan 0.000 0.449 19 L N 0.168 121.462 121.223 0.119 0.000 2.043 19 L HA -0.199 4.166 4.340 0.041 0.000 0.212 19 L C 2.906 179.879 176.870 0.172 0.000 1.075 19 L CA 1.461 56.411 54.840 0.182 0.000 0.752 19 L CB -0.401 41.817 42.059 0.265 0.000 0.891 19 L HN 0.084 nan 8.230 nan 0.000 0.432 20 R N -0.642 119.895 120.500 0.062 0.000 2.148 20 R HA -0.098 4.267 4.340 0.041 0.000 0.227 20 R C 2.407 178.672 176.300 -0.059 0.000 1.103 20 R CA 0.814 56.836 56.100 -0.130 0.000 0.983 20 R CB -0.107 30.034 30.300 -0.265 0.000 0.874 20 R HN 0.364 nan 8.270 nan 0.000 0.451 21 R N -0.176 120.319 120.500 -0.009 0.000 2.075 21 R HA -0.051 4.313 4.340 0.041 0.000 0.226 21 R C 2.335 178.647 176.300 0.020 0.000 1.114 21 R CA 1.144 57.244 56.100 0.001 0.000 0.972 21 R CB -0.068 30.237 30.300 0.009 0.000 0.869 21 R HN 0.089 nan 8.270 nan 0.000 0.437 22 R N 0.394 120.920 120.500 0.043 0.000 2.080 22 R HA 0.082 4.447 4.340 0.041 0.000 0.222 22 R C 0.331 176.668 176.300 0.062 0.000 1.107 22 R CA 0.425 56.555 56.100 0.051 0.000 0.980 22 R CB 0.047 30.384 30.300 0.061 0.000 0.879 22 R HN 0.002 nan 8.270 nan 0.000 0.439 23 L N 2.214 123.491 121.223 0.091 0.000 2.417 23 L HA 0.159 4.523 4.340 0.041 0.000 0.268 23 L C 0.571 177.496 176.870 0.092 0.000 1.158 23 L CA -0.551 54.355 54.840 0.110 0.000 0.819 23 L CB 1.256 43.422 42.059 0.179 0.000 1.112 23 L HN 0.311 nan 8.230 nan 0.000 0.458 24 T N -0.923 113.681 114.554 0.084 0.000 2.856 24 T HA 0.118 4.493 4.350 0.041 0.000 0.306 24 T C -1.780 172.978 174.700 0.096 0.000 1.062 24 T CA -1.408 60.734 62.100 0.069 0.000 1.083 24 T CB 0.763 69.666 68.868 0.059 0.000 0.984 24 T HN 0.379 nan 8.240 nan 0.000 0.542 25 P HA -0.188 nan 4.420 nan 0.000 0.218 25 P C 1.633 179.010 177.300 0.129 0.000 1.154 25 P CA 1.211 64.365 63.100 0.090 0.000 0.872 25 P CB -0.088 31.646 31.700 0.057 0.000 0.790 26 M N -0.835 118.826 119.600 0.101 0.000 2.123 26 M HA -0.148 4.357 4.480 0.041 0.000 0.263 26 M C 2.065 178.428 176.300 0.106 0.000 1.069 26 M CA 1.823 57.184 55.300 0.100 0.000 1.133 26 M CB -1.113 31.534 32.600 0.078 0.000 1.356 26 M HN -0.153 nan 8.290 nan 0.000 0.415 27 Q N -1.589 118.272 119.800 0.103 0.000 2.096 27 Q HA -0.240 4.125 4.340 0.041 0.000 0.204 27 Q C 2.012 178.056 176.000 0.074 0.000 0.982 27 Q CA 2.194 58.052 55.803 0.091 0.000 0.850 27 Q CB -0.508 28.285 28.738 0.093 0.000 0.901 27 Q HN 0.678 nan 8.270 nan 0.000 0.422 28 Y N 1.380 121.679 120.300 -0.002 0.000 2.133 28 Y HA -0.196 4.384 4.550 0.049 0.000 0.287 28 Y C 2.162 178.005 175.900 -0.096 0.000 1.134 28 Y CA 1.347 59.415 58.100 -0.052 0.000 1.133 28 Y CB 0.231 38.654 38.460 -0.061 0.000 0.987 28 Y HN 0.005 nan 8.280 nan 0.000 0.502 29 E N -0.307 119.961 120.200 0.113 0.000 2.077 29 E HA -0.169 4.205 4.350 0.041 0.000 0.193 29 E C 2.424 179.033 176.600 0.016 0.000 0.989 29 E CA 1.359 57.804 56.400 0.076 0.000 0.800 29 E CB -0.705 29.103 29.700 0.181 0.000 0.746 29 E HN 0.406 nan 8.360 nan 0.000 0.452 30 V N 1.474 121.414 119.914 0.044 0.000 2.270 30 V HA -0.234 3.911 4.120 0.041 0.000 0.245 30 V C 2.712 178.860 176.094 0.090 0.000 1.043 30 V CA 2.353 64.714 62.300 0.101 0.000 1.014 30 V CB -0.926 30.976 31.823 0.132 0.000 0.645 30 V HN 0.460 nan 8.190 nan 0.000 0.447 31 T N -2.768 111.771 114.554 -0.025 0.000 2.942 31 T HA -0.120 4.254 4.350 0.041 0.000 0.265 31 T C 1.698 176.304 174.700 -0.157 0.000 1.062 31 T CA 0.840 62.905 62.100 -0.058 0.000 1.139 31 T CB -0.066 68.746 68.868 -0.093 0.000 0.883 31 T HN 0.385 nan 8.240 nan 0.000 0.468 32 Q N 0.404 119.978 119.800 -0.376 0.000 2.394 32 Q HA 0.187 4.552 4.340 0.041 0.000 0.218 32 Q C 1.130 177.003 176.000 -0.212 0.000 0.907 32 Q CA 0.964 56.486 55.803 -0.469 0.000 0.919 32 Q CB -0.015 28.049 28.738 -1.123 0.000 1.051 32 Q HN 0.811 nan 8.270 nan 0.000 0.538 33 H N -0.334 118.641 119.070 -0.158 0.000 2.528 33 H HA 0.460 5.041 4.556 0.042 0.000 0.282 33 H C 0.291 175.553 175.328 -0.109 0.000 1.097 33 H CA -0.018 55.985 56.048 -0.074 0.000 1.121 33 H CB 0.790 30.554 29.762 0.004 0.000 1.590 33 H HN 0.199 nan 8.280 nan 0.000 0.553 34 A N 0.967 123.724 122.820 -0.105 0.000 2.799 34 A HA -0.228 4.117 4.320 0.041 0.000 0.287 34 A C 1.124 178.535 177.584 -0.290 0.000 1.484 34 A CA 0.470 52.206 52.037 -0.502 0.000 0.813 34 A CB -2.109 16.583 19.000 -0.514 0.000 1.009 34 A HN 0.591 nan 8.150 nan 0.000 0.545 35 A N -0.617 122.180 122.820 -0.038 0.000 2.386 35 A HA 0.593 4.937 4.320 0.041 0.000 0.246 35 A C 0.667 178.311 177.584 0.099 0.000 1.089 35 A CA 1.012 53.081 52.037 0.055 0.000 0.790 35 A CB 0.159 19.223 19.000 0.107 0.000 1.042 35 A HN 1.171 nan 8.150 nan 0.000 0.497 36 T N 1.823 116.450 114.554 0.122 0.000 2.809 36 T HA 0.327 4.701 4.350 0.041 0.000 0.284 36 T C -0.387 174.456 174.700 0.237 0.000 0.992 36 T CA -0.361 61.845 62.100 0.177 0.000 0.957 36 T CB 0.924 69.864 68.868 0.120 0.000 0.942 36 T HN 0.691 nan 8.240 nan 0.000 0.439 37 E N 3.694 124.077 120.200 0.305 0.000 2.414 37 E HA 0.097 4.472 4.350 0.041 0.000 0.263 37 E C -2.205 174.600 176.600 0.340 0.000 1.000 37 E CA -1.478 55.090 56.400 0.280 0.000 0.914 37 E CB 0.364 30.219 29.700 0.259 0.000 0.948 37 E HN 0.282 nan 8.360 nan 0.000 0.444 38 P HA 0.012 nan 4.420 nan 0.000 0.267 38 P C -2.460 174.648 177.300 -0.320 0.000 1.200 38 P CA -0.942 62.169 63.100 0.019 0.000 0.772 38 P CB -0.087 31.613 31.700 -0.000 0.000 0.855 39 P HA -0.010 nan 4.420 nan 0.000 0.266 39 P C -0.151 176.743 177.300 -0.676 0.000 1.195 39 P CA 0.359 62.654 63.100 -1.342 0.000 0.768 39 P CB -0.128 30.804 31.700 -1.280 0.000 0.838 40 F N -0.559 119.064 119.950 -0.545 0.000 2.988 40 F HA -0.235 4.326 4.527 0.057 0.000 0.287 40 F C 1.327 176.992 175.800 -0.225 0.000 0.781 40 F CA 1.466 59.275 58.000 -0.319 0.000 1.221 40 F CB -3.018 35.829 39.000 -0.255 0.000 1.392 40 F HN 0.420 nan 8.300 nan 0.000 0.425 41 T N -3.418 111.050 114.554 -0.142 0.000 2.959 41 T HA 0.470 4.844 4.350 0.041 0.000 0.254 41 T C 1.138 175.791 174.700 -0.080 0.000 1.003 41 T CA 0.430 62.483 62.100 -0.077 0.000 0.950 41 T CB 0.269 69.105 68.868 -0.055 0.000 1.090 41 T HN 0.532 nan 8.240 nan 0.000 0.503 42 G N 0.803 109.537 108.800 -0.110 0.000 2.444 42 G HA2 0.358 4.343 3.960 0.041 0.000 0.268 42 G HA3 0.358 4.343 3.960 0.041 0.000 0.268 42 G C 0.476 175.311 174.900 -0.109 0.000 1.203 42 G CA -0.356 44.700 45.100 -0.074 0.000 0.835 42 G HN 0.358 nan 8.290 nan 0.000 0.543 43 E N 0.488 120.573 120.200 -0.193 0.000 2.130 43 E HA -0.212 4.162 4.350 0.041 0.000 0.196 43 E C 0.708 177.158 176.600 -0.250 0.000 0.998 43 E CA 1.396 57.605 56.400 -0.319 0.000 0.806 43 E CB -0.085 29.238 29.700 -0.627 0.000 0.738 43 E HN 0.636 nan 8.360 nan 0.000 0.459 44 Y N -0.383 119.930 120.300 0.021 0.000 2.485 44 Y HA 0.175 4.740 4.550 0.024 0.000 0.260 44 Y C 2.030 177.885 175.900 -0.075 0.000 1.173 44 Y CA 0.356 58.462 58.100 0.010 0.000 1.252 44 Y CB 0.007 38.541 38.460 0.123 0.000 1.123 44 Y HN -0.009 nan 8.280 nan 0.000 0.524 45 T N -0.164 114.402 114.554 0.019 0.000 2.665 45 T HA -0.181 4.193 4.350 0.041 0.000 0.268 45 T C 0.910 175.559 174.700 -0.086 0.000 1.035 45 T CA 2.087 64.139 62.100 -0.079 0.000 1.151 45 T CB -0.123 68.663 68.868 -0.136 0.000 0.862 45 T HN 0.321 nan 8.240 nan 0.000 0.438 46 D N 0.594 120.967 120.400 -0.044 0.000 2.440 46 D HA 0.132 4.796 4.640 0.041 0.000 0.216 46 D C 0.056 176.353 176.300 -0.005 0.000 1.150 46 D CA 0.068 54.042 54.000 -0.043 0.000 0.832 46 D CB 0.164 40.935 40.800 -0.049 0.000 0.992 46 D HN 0.260 nan 8.370 nan 0.000 0.502 47 T N 1.406 115.967 114.554 0.012 0.000 2.902 47 T HA 0.046 4.421 4.350 0.041 0.000 0.301 47 T C 1.232 175.933 174.700 0.002 0.000 1.012 47 T CA 0.415 62.516 62.100 0.002 0.000 1.151 47 T CB 1.164 70.035 68.868 0.005 0.000 0.946 47 T HN 0.106 nan 8.240 nan 0.000 0.542 48 E N 1.167 121.374 120.200 0.013 0.000 2.601 48 E HA 0.071 4.446 4.350 0.041 0.000 0.219 48 E C -0.412 176.227 176.600 0.065 0.000 0.964 48 E CA -0.319 56.115 56.400 0.056 0.000 1.050 48 E CB 0.664 30.416 29.700 0.087 0.000 1.068 48 E HN 0.615 nan 8.360 nan 0.000 0.496 49 D N 2.056 122.472 120.400 0.027 0.000 2.399 49 D HA 0.202 4.866 4.640 0.041 0.000 0.241 49 D C 0.188 176.652 176.300 0.273 0.000 1.133 49 D CA 0.172 54.250 54.000 0.130 0.000 0.890 49 D CB 1.177 42.077 40.800 0.165 0.000 1.201 49 D HN 0.033 nan 8.370 nan 0.000 0.432 50 A N 1.141 124.109 122.820 0.246 0.000 2.440 50 A HA 0.571 4.915 4.320 0.041 0.000 0.251 50 A C 0.741 178.462 177.584 0.228 0.000 1.089 50 A CA 0.587 52.752 52.037 0.213 0.000 0.779 50 A CB 0.498 19.566 19.000 0.113 0.000 1.022 50 A HN 0.705 nan 8.150 nan 0.000 0.492 51 G N 0.231 109.112 108.800 0.135 0.000 2.343 51 G HA2 0.413 4.398 3.960 0.041 0.000 0.289 51 G HA3 0.413 4.398 3.960 0.041 0.000 0.289 51 G C -1.531 173.280 174.900 -0.149 0.000 1.295 51 G CA -0.705 44.278 45.100 -0.195 0.000 0.869 51 G HN 0.711 nan 8.290 nan 0.000 0.522 52 I N 0.302 120.611 120.570 -0.435 0.000 2.545 52 I HA 0.415 4.610 4.170 0.041 0.000 0.292 52 I C -1.083 174.800 176.117 -0.390 0.000 1.040 52 I CA -0.937 60.175 61.300 -0.312 0.000 1.068 52 I CB 1.609 39.386 38.000 -0.371 0.000 1.251 52 I HN 0.511 nan 8.210 nan 0.000 0.424 53 Y N 4.433 124.656 120.300 -0.128 0.000 2.367 53 Y HA 0.360 4.950 4.550 0.066 0.000 0.342 53 Y C 0.201 175.975 175.900 -0.210 0.000 0.979 53 Y CA -0.296 57.768 58.100 -0.061 0.000 1.161 53 Y CB 0.697 39.156 38.460 -0.001 0.000 1.155 53 Y HN 0.463 nan 8.280 nan 0.000 0.503 54 H N 0.461 119.559 119.070 0.048 0.000 2.499 54 H HA 0.275 4.855 4.556 0.040 0.000 0.340 54 H C -0.519 174.812 175.328 0.006 0.000 1.148 54 H CA -0.867 55.168 56.048 -0.021 0.000 1.215 54 H CB 1.116 30.842 29.762 -0.061 0.000 1.529 54 H HN 0.820 nan 8.280 nan 0.000 0.510 55 C N 3.590 122.932 119.300 0.070 0.000 2.523 55 C HA -0.065 4.419 4.460 0.041 0.000 0.406 55 C C 2.164 177.165 174.990 0.019 0.000 1.449 55 C CA 0.130 59.152 59.018 0.007 0.000 1.588 55 C CB -1.105 26.581 27.740 -0.089 0.000 2.514 55 C HN 0.839 nan 8.230 nan 0.000 0.606 56 V N 6.401 126.338 119.914 0.038 0.000 2.759 56 V HA -0.075 4.069 4.120 0.041 0.000 0.256 56 V C 1.747 177.831 176.094 -0.017 0.000 1.080 56 V CA 2.501 64.827 62.300 0.043 0.000 1.101 56 V CB -0.052 31.820 31.823 0.083 0.000 0.698 56 V HN 0.923 nan 8.190 nan 0.000 0.477 57 V N -0.073 119.793 119.914 -0.079 0.000 2.326 57 V HA -0.141 4.003 4.120 0.041 0.000 0.238 57 V C 2.427 178.344 176.094 -0.295 0.000 1.038 57 V CA 1.907 64.131 62.300 -0.128 0.000 1.032 57 V CB -0.089 31.650 31.823 -0.140 0.000 0.675 57 V HN 0.812 nan 8.190 nan 0.000 0.467 58 C N -0.394 118.610 119.300 -0.494 0.000 2.926 58 C HA 0.626 5.111 4.460 0.041 0.000 0.272 58 C C 1.953 176.730 174.990 -0.355 0.000 1.249 58 C CA -0.059 58.460 59.018 -0.831 0.000 1.691 58 C CB -0.213 26.814 27.740 -1.188 0.000 1.983 58 C HN 0.962 nan 8.230 nan 0.000 0.615 59 G N 1.077 109.763 108.800 -0.189 0.000 2.179 59 G HA2 -0.211 3.773 3.960 0.041 0.000 0.260 59 G HA3 -0.211 3.773 3.960 0.041 0.000 0.260 59 G C 0.063 174.986 174.900 0.038 0.000 0.977 59 G CA 0.547 45.592 45.100 -0.092 0.000 0.641 59 G HN 0.659 nan 8.290 nan 0.000 0.533 60 T N 1.506 116.046 114.554 -0.023 0.000 2.916 60 T HA 0.502 4.877 4.350 0.041 0.000 0.303 60 T C 0.872 175.567 174.700 -0.008 0.000 1.025 60 T CA 0.501 62.597 62.100 -0.007 0.000 1.142 60 T CB 1.444 70.260 68.868 -0.088 0.000 0.947 60 T HN 1.411 nan 8.240 nan 0.000 0.544 61 A N 3.449 126.218 122.820 -0.085 0.000 2.451 61 A HA 0.438 4.782 4.320 0.041 0.000 0.266 61 A C 0.929 178.302 177.584 -0.352 0.000 1.119 61 A CA -0.352 51.463 52.037 -0.369 0.000 0.786 61 A CB -0.193 18.595 19.000 -0.352 0.000 1.061 61 A HN 0.959 nan 8.150 nan 0.000 0.503 62 L N 1.405 122.378 121.223 -0.417 0.000 2.526 62 L HA 0.371 4.735 4.340 0.041 0.000 0.210 62 L C -0.536 175.682 176.870 -1.087 0.000 1.048 62 L CA 0.476 54.916 54.840 -0.665 0.000 0.852 62 L CB 0.137 41.883 42.059 -0.522 0.000 1.128 62 L HN 0.653 nan 8.230 nan 0.000 0.482 63 F N -0.427 119.297 119.950 -0.377 0.000 2.591 63 F HA 0.361 4.832 4.527 -0.093 0.000 0.309 63 F C -0.230 175.454 175.800 -0.194 0.000 1.098 63 F CA -0.964 56.760 58.000 -0.461 0.000 0.937 63 F CB 1.611 39.935 39.000 -1.126 0.000 1.250 63 F HN -0.186 nan 8.300 nan 0.000 0.447 64 E N 0.382 120.611 120.200 0.049 0.000 2.277 64 E HA 0.260 4.634 4.350 0.041 0.000 0.274 64 E C 0.493 177.273 176.600 0.301 0.000 1.022 64 E CA -0.122 56.354 56.400 0.126 0.000 0.853 64 E CB 1.519 31.238 29.700 0.033 0.000 1.086 64 E HN 0.713 nan 8.360 nan 0.000 0.397 65 S N 1.576 117.494 115.700 0.364 0.000 2.402 65 S HA -0.181 4.313 4.470 0.041 0.000 0.233 65 S C 1.854 176.592 174.600 0.231 0.000 1.030 65 S CA 1.109 59.546 58.200 0.395 0.000 1.003 65 S CB -0.473 62.934 63.200 0.345 0.000 0.813 65 S HN 0.716 nan 8.310 nan 0.000 0.477 66 G N 0.838 109.735 108.800 0.161 0.000 2.484 66 G HA2 0.251 4.235 3.960 0.041 0.000 0.218 66 G HA3 0.251 4.235 3.960 0.041 0.000 0.218 66 G C 1.327 176.280 174.900 0.088 0.000 1.130 66 G CA 0.447 45.625 45.100 0.130 0.000 0.784 66 G HN 0.789 nan 8.290 nan 0.000 0.543 67 A N -0.597 122.198 122.820 -0.041 0.000 2.275 67 A HA 0.369 4.714 4.320 0.041 0.000 0.212 67 A C 1.159 178.589 177.584 -0.256 0.000 1.201 67 A CA 0.048 51.776 52.037 -0.515 0.000 0.843 67 A CB -0.011 18.721 19.000 -0.447 0.000 0.873 67 A HN 0.281 nan 8.150 nan 0.000 0.492 68 K N 0.330 120.770 120.400 0.067 0.000 2.218 68 K HA 0.441 4.786 4.320 0.041 0.000 0.276 68 K C -0.868 175.780 176.600 0.080 0.000 1.022 68 K CA -0.359 55.870 56.287 -0.096 0.000 0.946 68 K CB 0.404 32.807 32.500 -0.162 0.000 1.000 68 K HN 0.436 nan 8.250 nan 0.000 0.468 69 Y N -0.752 119.486 120.300 -0.103 0.000 2.655 69 Y HA 0.303 4.876 4.550 0.039 0.000 0.336 69 Y C -1.270 174.663 175.900 0.054 0.000 1.154 69 Y CA -1.140 56.961 58.100 0.001 0.000 1.055 69 Y CB 0.775 39.328 38.460 0.155 0.000 1.295 69 Y HN 0.560 nan 8.280 nan 0.000 0.465 70 H N 1.651 120.708 119.070 -0.023 0.000 2.934 70 H HA 0.289 4.867 4.556 0.036 0.000 0.273 70 H C 0.241 175.513 175.328 -0.094 0.000 1.121 70 H CA 0.198 56.185 56.048 -0.101 0.000 1.451 70 H CB 1.022 30.796 29.762 0.019 0.000 1.469 70 H HN 0.811 nan 8.280 nan 0.000 0.476 71 S N 2.024 117.610 115.700 -0.189 0.000 2.497 71 S HA 0.089 4.584 4.470 0.041 0.000 0.218 71 S C 1.956 176.559 174.600 0.005 0.000 1.023 71 S CA 0.174 58.324 58.200 -0.083 0.000 0.913 71 S CB 0.456 63.501 63.200 -0.257 0.000 0.800 71 S HN 0.863 nan 8.310 nan 0.000 0.505 72 G N 1.190 109.983 108.800 -0.012 0.000 2.180 72 G HA2 -0.403 3.581 3.960 0.041 0.000 0.263 72 G HA3 -0.403 3.581 3.960 0.041 0.000 0.263 72 G C 1.063 176.008 174.900 0.074 0.000 0.989 72 G CA 0.724 45.858 45.100 0.056 0.000 0.692 72 G HN 1.357 nan 8.290 nan 0.000 0.526 73 C N -1.635 117.640 119.300 -0.042 0.000 2.514 73 C HA 0.575 5.060 4.460 0.041 0.000 0.271 73 C C 2.383 177.096 174.990 -0.462 0.000 1.399 73 C CA 1.046 60.028 59.018 -0.060 0.000 1.765 73 C CB -0.613 27.166 27.740 0.066 0.000 1.893 73 C HN 2.331 nan 8.230 nan 0.000 0.531 74 G N -2.049 106.232 108.800 -0.865 0.000 2.184 74 G HA2 -0.137 3.848 3.960 0.041 0.000 0.206 74 G HA3 -0.137 3.848 3.960 0.041 0.000 0.206 74 G C -0.252 173.894 174.900 -1.255 0.000 0.995 74 G CA 0.132 44.080 45.100 -1.919 0.000 0.651 74 G HN 0.595 nan 8.290 nan 0.000 0.511 75 W N -0.403 120.640 121.300 -0.428 0.000 2.962 75 W HA 0.482 5.169 4.660 0.044 0.000 0.341 75 W C -2.326 174.021 176.519 -0.285 0.000 1.155 75 W CA -2.328 54.853 57.345 -0.272 0.000 1.165 75 W CB 0.966 30.317 29.460 -0.183 0.000 1.435 75 W HN -0.120 nan 8.180 nan 0.000 0.546 76 P HA -0.077 nan 4.420 nan 0.000 0.261 76 P C -0.314 176.712 177.300 -0.456 0.000 1.165 76 P CA 1.070 63.989 63.100 -0.301 0.000 0.759 76 P CB 0.374 31.966 31.700 -0.181 0.000 0.772 77 S N 2.447 117.649 115.700 -0.830 0.000 2.547 77 S HA 0.724 5.219 4.470 0.041 0.000 0.281 77 S C -1.402 172.686 174.600 -0.854 0.000 1.118 77 S CA -0.777 57.022 58.200 -0.669 0.000 0.947 77 S CB 0.972 63.867 63.200 -0.508 0.000 1.053 77 S HN 0.260 nan 8.310 nan 0.000 0.482 78 Y N 1.183 121.461 120.300 -0.038 0.000 2.512 78 Y HA 0.508 5.075 4.550 0.029 0.000 0.348 78 Y C 0.569 176.694 175.900 0.376 0.000 0.990 78 Y CA -1.593 56.530 58.100 0.038 0.000 1.033 78 Y CB 1.224 39.494 38.460 -0.317 0.000 1.259 78 Y HN 0.796 nan 8.280 nan 0.000 0.461 79 F N -0.503 119.742 119.950 0.492 0.000 2.749 79 F HA 0.460 5.022 4.527 0.059 0.000 0.300 79 F C -0.094 175.914 175.800 0.346 0.000 1.103 79 F CA -0.349 57.842 58.000 0.318 0.000 1.342 79 F CB 0.271 39.258 39.000 -0.022 0.000 1.098 79 F HN 0.257 nan 8.300 nan 0.000 0.586 80 K N 0.068 120.527 120.400 0.098 0.000 2.587 80 K HA 0.502 4.847 4.320 0.041 0.000 0.276 80 K C -3.504 172.956 176.600 -0.233 0.000 0.956 80 K CA -1.969 54.319 56.287 0.002 0.000 0.857 80 K CB 2.043 34.610 32.500 0.112 0.000 1.431 80 K HN -0.271 nan 8.250 nan 0.000 0.420 81 P HA 0.240 nan 4.420 nan 0.000 0.282 81 P C 0.531 177.580 177.300 -0.418 0.000 1.287 81 P CA -0.700 62.000 63.100 -0.668 0.000 0.792 81 P CB 0.944 32.146 31.700 -0.830 0.000 1.163 82 I N -0.375 119.907 120.570 -0.481 0.000 2.252 82 I HA -0.152 4.043 4.170 0.041 0.000 0.245 82 I C 0.594 176.587 176.117 -0.206 0.000 1.102 82 I CA 1.912 63.034 61.300 -0.296 0.000 1.385 82 I CB -0.037 37.771 38.000 -0.320 0.000 1.064 82 I HN 0.499 nan 8.210 nan 0.000 0.414 83 D N -2.297 117.970 120.400 -0.221 0.000 2.664 83 D HA 0.236 4.901 4.640 0.041 0.000 0.292 83 D C 0.567 176.782 176.300 -0.141 0.000 1.214 83 D CA -0.190 53.724 54.000 -0.143 0.000 0.932 83 D CB 0.547 41.282 40.800 -0.108 0.000 1.420 83 D HN -0.110 nan 8.370 nan 0.000 0.471 84 G N -1.055 107.696 108.800 -0.083 0.000 2.848 84 G HA2 -0.034 3.951 3.960 0.041 0.000 0.208 84 G HA3 -0.034 3.951 3.960 0.041 0.000 0.208 84 G C 0.587 175.455 174.900 -0.054 0.000 1.152 84 G CA 0.170 45.237 45.100 -0.056 0.000 0.789 84 G HN 0.358 nan 8.290 nan 0.000 0.531 85 E N -0.078 120.078 120.200 -0.074 0.000 2.413 85 E HA 0.007 4.382 4.350 0.041 0.000 0.203 85 E C 2.706 179.262 176.600 -0.073 0.000 0.957 85 E CA 0.483 56.849 56.400 -0.056 0.000 0.950 85 E CB 0.333 30.005 29.700 -0.046 0.000 0.957 85 E HN 0.407 nan 8.360 nan 0.000 0.497 86 V N -0.880 118.956 119.914 -0.131 0.000 2.970 86 V HA 0.118 4.263 4.120 0.041 0.000 0.260 86 V C 1.145 177.143 176.094 -0.161 0.000 1.100 86 V CA 0.607 62.808 62.300 -0.166 0.000 1.122 86 V CB -0.379 31.287 31.823 -0.262 0.000 0.721 86 V HN -0.067 nan 8.190 nan 0.000 0.483 87 I N 1.510 121.999 120.570 -0.136 0.000 2.404 87 I HA 0.493 4.688 4.170 0.041 0.000 0.293 87 I C -0.688 175.427 176.117 -0.003 0.000 0.992 87 I CA -0.368 60.887 61.300 -0.076 0.000 1.149 87 I CB 1.688 39.656 38.000 -0.054 0.000 1.315 87 I HN 0.011 nan 8.210 nan 0.000 0.446 88 D N 6.263 126.677 120.400 0.025 0.000 2.232 88 D HA 0.260 4.925 4.640 0.041 0.000 0.242 88 D C -0.666 175.659 176.300 0.043 0.000 1.093 88 D CA -0.164 53.875 54.000 0.064 0.000 0.845 88 D CB 0.979 41.874 40.800 0.157 0.000 1.124 88 D HN 0.401 nan 8.370 nan 0.000 0.467 89 E N 2.590 122.811 120.200 0.035 0.000 2.204 89 E HA 0.442 4.817 4.350 0.041 0.000 0.276 89 E C -0.461 176.141 176.600 0.004 0.000 0.974 89 E CA -0.825 55.579 56.400 0.007 0.000 0.815 89 E CB 2.145 31.846 29.700 0.001 0.000 1.119 89 E HN 0.235 nan 8.360 nan 0.000 0.393 90 K N 2.758 123.147 120.400 -0.019 0.000 2.525 90 K HA 0.263 4.607 4.320 0.041 0.000 0.254 90 K C -0.916 175.646 176.600 -0.064 0.000 0.934 90 K CA -0.758 55.520 56.287 -0.014 0.000 0.802 90 K CB 1.123 33.635 32.500 0.019 0.000 1.295 90 K HN 0.327 nan 8.250 nan 0.000 0.433 91 M N 2.408 121.953 119.600 -0.092 0.000 2.249 91 M HA 0.080 4.585 4.480 0.041 0.000 0.340 91 M C -0.332 175.762 176.300 -0.343 0.000 1.166 91 M CA 0.450 55.594 55.300 -0.259 0.000 1.115 91 M CB 0.109 32.534 32.600 -0.291 0.000 1.606 91 M HN 0.568 nan 8.290 nan 0.000 0.448 92 D N 2.315 122.443 120.400 -0.454 0.000 2.505 92 D HA 0.268 4.932 4.640 0.041 0.000 0.250 92 D C -0.884 175.187 176.300 -0.381 0.000 1.164 92 D CA -0.271 53.574 54.000 -0.259 0.000 0.870 92 D CB 0.520 41.343 40.800 0.039 0.000 1.160 92 D HN 0.414 nan 8.370 nan 0.000 0.549 93 Y N 1.284 121.606 120.300 0.038 0.000 2.555 93 Y HA 0.147 4.725 4.550 0.048 0.000 0.259 93 Y C 1.291 177.192 175.900 0.002 0.000 1.179 93 Y CA -0.384 57.727 58.100 0.018 0.000 1.230 93 Y CB 0.116 38.581 38.460 0.008 0.000 1.146 93 Y HN 0.247 nan 8.280 nan 0.000 0.526 94 T N -3.334 111.274 114.554 0.090 0.000 2.868 94 T HA 0.177 4.552 4.350 0.041 0.000 0.292 94 T C 0.012 174.723 174.700 0.019 0.000 1.028 94 T CA -0.195 61.885 62.100 -0.033 0.000 1.059 94 T CB 0.423 69.219 68.868 -0.121 0.000 0.991 94 T HN 0.546 nan 8.240 nan 0.000 0.531 95 H N -0.255 118.837 119.070 0.036 0.000 2.862 95 H HA -0.091 4.489 4.556 0.040 0.000 0.290 95 H C 1.320 176.665 175.328 0.029 0.000 1.211 95 H CA 1.131 57.195 56.048 0.026 0.000 1.140 95 H CB -1.863 27.908 29.762 0.014 0.000 1.341 95 H HN 1.538 nan 8.280 nan 0.000 0.392 96 G N -1.000 107.856 108.800 0.093 0.000 2.179 96 G HA2 -0.347 3.638 3.960 0.041 0.000 0.257 96 G HA3 -0.347 3.638 3.960 0.041 0.000 0.257 96 G C 0.129 175.081 174.900 0.087 0.000 1.010 96 G CA 0.760 45.908 45.100 0.080 0.000 0.736 96 G HN 0.497 nan 8.290 nan 0.000 0.513 97 M N -0.716 118.944 119.600 0.100 0.000 2.593 97 M HA 0.488 4.992 4.480 0.041 0.000 0.290 97 M C -0.527 175.827 176.300 0.089 0.000 1.244 97 M CA -0.619 54.730 55.300 0.082 0.000 0.857 97 M CB 2.474 35.107 32.600 0.055 0.000 1.738 97 M HN -0.004 nan 8.290 nan 0.000 0.461 98 T N 2.378 116.973 114.554 0.067 0.000 2.772 98 T HA 0.653 5.028 4.350 0.041 0.000 0.288 98 T C -0.551 174.111 174.700 -0.063 0.000 0.994 98 T CA -0.588 61.517 62.100 0.009 0.000 0.951 98 T CB 0.743 69.673 68.868 0.102 0.000 0.933 98 T HN 0.562 nan 8.240 nan 0.000 0.447 99 R N 1.359 121.764 120.500 -0.158 0.000 2.831 99 R HA 0.715 5.080 4.340 0.041 0.000 0.266 99 R C -1.371 174.830 176.300 -0.165 0.000 1.051 99 R CA -1.051 54.956 56.100 -0.156 0.000 0.943 99 R CB 1.679 31.845 30.300 -0.224 0.000 1.228 99 R HN 0.301 nan 8.270 nan 0.000 0.467 100 V N 1.486 121.294 119.914 -0.177 0.000 2.311 100 V HA 0.179 4.324 4.120 0.041 0.000 0.275 100 V C 0.183 176.222 176.094 -0.091 0.000 1.022 100 V CA -0.502 61.709 62.300 -0.149 0.000 0.830 100 V CB 0.899 32.608 31.823 -0.190 0.000 1.012 100 V HN 0.640 nan 8.190 nan 0.000 0.452 101 E N 3.686 123.852 120.200 -0.057 0.000 2.383 101 E HA 0.386 4.760 4.350 0.041 0.000 0.264 101 E C -1.166 175.313 176.600 -0.201 0.000 1.050 101 E CA -0.282 55.971 56.400 -0.244 0.000 0.896 101 E CB 1.558 31.176 29.700 -0.137 0.000 0.982 101 E HN 0.451 nan 8.360 nan 0.000 0.424 102 V N 4.768 124.519 119.914 -0.272 0.000 2.555 102 V HA 0.477 4.621 4.120 0.041 0.000 0.302 102 V C -0.100 175.895 176.094 -0.164 0.000 1.038 102 V CA -0.562 61.659 62.300 -0.132 0.000 0.887 102 V CB 1.719 33.532 31.823 -0.017 0.000 0.991 102 V HN 0.703 nan 8.190 nan 0.000 0.434 103 R N 1.923 122.371 120.500 -0.086 0.000 2.854 103 R HA 0.517 4.881 4.340 0.041 0.000 0.271 103 R C -0.948 175.287 176.300 -0.108 0.000 0.994 103 R CA -0.656 55.379 56.100 -0.109 0.000 0.945 103 R CB 1.911 32.168 30.300 -0.072 0.000 1.194 103 R HN 0.720 nan 8.270 nan 0.000 0.476 104 C N 1.947 121.150 119.300 -0.163 0.000 2.651 104 C HA 0.047 4.531 4.460 0.041 0.000 0.410 104 C C 1.615 176.509 174.990 -0.160 0.000 1.372 104 C CA -0.027 58.891 59.018 -0.167 0.000 1.707 104 C CB -0.995 26.629 27.740 -0.192 0.000 2.501 104 C HN 0.839 nan 8.230 nan 0.000 0.598 105 N N 2.296 120.965 118.700 -0.051 0.000 2.459 105 N HA -0.098 4.667 4.740 0.041 0.000 0.181 105 N C 1.718 177.315 175.510 0.143 0.000 1.046 105 N CA 1.224 54.332 53.050 0.097 0.000 0.904 105 N CB -0.004 38.521 38.487 0.062 0.000 0.964 105 N HN 0.889 nan 8.380 nan 0.000 0.444 106 Q N -0.550 119.258 119.800 0.014 0.000 2.089 106 Q HA 0.035 4.400 4.340 0.041 0.000 0.195 106 Q C 1.975 178.026 176.000 0.084 0.000 0.963 106 Q CA 1.573 57.407 55.803 0.051 0.000 0.834 106 Q CB -0.247 28.476 28.738 -0.025 0.000 0.906 106 Q HN 0.557 nan 8.270 nan 0.000 0.452 107 C N -3.737 115.501 119.300 -0.104 0.000 3.403 107 C HA 0.758 5.242 4.460 0.041 0.000 0.317 107 C C 1.596 176.310 174.990 -0.460 0.000 1.346 107 C CA 0.231 59.193 59.018 -0.093 0.000 1.743 107 C CB 0.136 27.801 27.740 -0.125 0.000 2.308 107 C HN 0.615 nan 8.230 nan 0.000 0.675 108 G N 1.234 109.475 108.800 -0.932 0.000 2.175 108 G HA2 0.105 4.089 3.960 0.041 0.000 0.244 108 G HA3 0.105 4.089 3.960 0.041 0.000 0.244 108 G C 0.345 174.947 174.900 -0.497 0.000 0.982 108 G CA 0.248 44.552 45.100 -1.326 0.000 0.641 108 G HN 1.671 nan 8.290 nan 0.000 0.527 109 A N 0.196 122.827 122.820 -0.315 0.000 2.565 109 A HA 0.440 4.784 4.320 0.041 0.000 0.237 109 A C 0.503 178.015 177.584 -0.120 0.000 1.053 109 A CA 0.906 52.839 52.037 -0.174 0.000 0.755 109 A CB -0.063 18.849 19.000 -0.147 0.000 0.980 109 A HN 1.506 nan 8.150 nan 0.000 0.506 110 H N 2.079 121.063 119.070 -0.143 0.000 2.929 110 H HA 0.300 4.920 4.556 0.106 0.000 0.317 110 H C 0.482 175.747 175.328 -0.104 0.000 1.031 110 H CA 0.359 56.332 56.048 -0.124 0.000 1.466 110 H CB 0.227 29.928 29.762 -0.101 0.000 1.482 110 H HN 0.520 nan 8.280 nan 0.000 0.561 111 L N 3.765 124.600 121.223 -0.646 0.000 2.433 111 L HA 0.423 4.788 4.340 0.041 0.000 0.200 111 L C 1.426 177.922 176.870 -0.623 0.000 1.059 111 L CA 0.571 55.146 54.840 -0.443 0.000 0.835 111 L CB 0.082 42.031 42.059 -0.183 0.000 1.076 111 L HN 0.847 nan 8.230 nan 0.000 0.481 112 G N -1.970 106.313 108.800 -0.863 0.000 2.566 112 G HA2 0.229 4.213 3.960 0.041 0.000 0.138 112 G HA3 0.229 4.213 3.960 0.041 0.000 0.138 112 G C -1.730 172.730 174.900 -0.734 0.000 1.133 112 G CA -0.638 44.084 45.100 -0.631 0.000 1.037 112 G HN 0.135 nan 8.290 nan 0.000 0.491 113 H N -2.059 116.856 119.070 -0.258 0.000 2.895 113 H HA 0.721 5.310 4.556 0.056 0.000 0.373 113 H C -1.047 173.980 175.328 -0.502 0.000 1.174 113 H CA -0.480 55.328 56.048 -0.401 0.000 1.144 113 H CB 2.567 31.999 29.762 -0.550 0.000 1.793 113 H HN 0.506 nan 8.280 nan 0.000 0.551 114 V N 3.132 122.713 119.914 -0.554 0.000 2.555 114 V HA 0.611 4.756 4.120 0.041 0.000 0.302 114 V C -1.504 174.160 176.094 -0.717 0.000 1.038 114 V CA -0.402 61.548 62.300 -0.583 0.000 0.887 114 V CB 0.720 32.136 31.823 -0.678 0.000 0.991 114 V HN 0.604 nan 8.190 nan 0.000 0.434 115 F N 3.013 122.876 119.950 -0.144 0.000 2.603 115 F HA 0.551 5.098 4.527 0.032 0.000 0.317 115 F C 0.843 176.605 175.800 -0.063 0.000 1.066 115 F CA -0.684 57.271 58.000 -0.076 0.000 0.941 115 F CB 2.239 41.216 39.000 -0.039 0.000 1.291 115 F HN 0.462 nan 8.300 nan 0.000 0.472 116 E N 0.049 120.347 120.200 0.165 0.000 2.394 116 E HA 0.018 4.393 4.350 0.041 0.000 0.191 116 E C -0.266 176.386 176.600 0.087 0.000 1.044 116 E CA 0.095 56.544 56.400 0.083 0.000 0.939 116 E CB -0.045 29.685 29.700 0.051 0.000 1.089 116 E HN 0.502 nan 8.360 nan 0.000 0.456 117 D N -0.258 120.214 120.400 0.120 0.000 2.491 117 D HA 0.067 4.732 4.640 0.041 0.000 0.228 117 D C 0.746 177.108 176.300 0.104 0.000 1.183 117 D CA -0.381 53.671 54.000 0.086 0.000 0.827 117 D CB -0.020 40.815 40.800 0.059 0.000 0.989 117 D HN 0.040 nan 8.370 nan 0.000 0.494 118 G N 0.472 109.332 108.800 0.101 0.000 2.508 118 G HA2 0.390 4.375 3.960 0.041 0.000 0.278 118 G HA3 0.390 4.375 3.960 0.041 0.000 0.278 118 G C -2.436 172.424 174.900 -0.067 0.000 1.389 118 G CA -1.469 43.674 45.100 0.072 0.000 1.050 118 G HN 0.006 nan 8.290 nan 0.000 0.522 119 P HA 0.125 nan 4.420 nan 0.000 0.260 119 P C 0.620 177.813 177.300 -0.179 0.000 1.207 119 P CA 0.113 63.040 63.100 -0.288 0.000 0.780 119 P CB 0.480 31.869 31.700 -0.518 0.000 0.789 120 R N 2.683 123.118 120.500 -0.109 0.000 2.152 120 R HA -0.120 4.244 4.340 0.041 0.000 0.232 120 R C 1.330 177.573 176.300 -0.094 0.000 1.117 120 R CA 1.457 57.512 56.100 -0.076 0.000 0.981 120 R CB -0.287 29.987 30.300 -0.044 0.000 0.870 120 R HN 0.579 nan 8.270 nan 0.000 0.451 121 D N 0.061 120.384 120.400 -0.128 0.000 2.349 121 D HA -0.042 4.623 4.640 0.041 0.000 0.224 121 D C 0.617 176.807 176.300 -0.184 0.000 1.029 121 D CA 0.628 54.549 54.000 -0.132 0.000 0.879 121 D CB 0.296 41.022 40.800 -0.125 0.000 0.906 121 D HN 0.179 nan 8.370 nan 0.000 0.528 122 K N -0.416 119.841 120.400 -0.237 0.000 3.791 122 K HA 0.138 4.483 4.320 0.041 0.000 0.307 122 K C 1.645 178.149 176.600 -0.160 0.000 1.022 122 K CA 0.345 56.453 56.287 -0.299 0.000 1.527 122 K CB -0.226 31.858 32.500 -0.693 0.000 3.340 122 K HN -0.021 nan 8.250 nan 0.000 1.013 123 T N -1.415 113.070 114.554 -0.115 0.000 3.067 123 T HA 0.144 4.519 4.350 0.041 0.000 0.257 123 T C 1.470 176.186 174.700 0.027 0.000 1.105 123 T CA 0.735 62.855 62.100 0.034 0.000 1.104 123 T CB -0.023 68.960 68.868 0.193 0.000 0.925 123 T HN 0.706 nan 8.240 nan 0.000 0.498 124 G N 1.327 110.116 108.800 -0.019 0.000 2.175 124 G HA2 -0.232 3.753 3.960 0.041 0.000 0.265 124 G HA3 -0.232 3.753 3.960 0.041 0.000 0.265 124 G C -0.059 174.868 174.900 0.045 0.000 0.979 124 G CA 0.498 45.598 45.100 -0.001 0.000 0.663 124 G HN 0.643 nan 8.290 nan 0.000 0.533 125 L N -0.361 120.921 121.223 0.098 0.000 2.309 125 L HA 0.610 4.975 4.340 0.041 0.000 0.282 125 L C 0.780 177.770 176.870 0.200 0.000 1.036 125 L CA -0.977 53.926 54.840 0.104 0.000 0.806 125 L CB 1.819 43.947 42.059 0.115 0.000 1.220 125 L HN 0.184 nan 8.230 nan 0.000 0.429 126 R N 2.673 123.273 120.500 0.167 0.000 2.287 126 R HA 0.287 4.652 4.340 0.041 0.000 0.316 126 R C -1.449 174.956 176.300 0.175 0.000 1.050 126 R CA -0.541 55.752 56.100 0.322 0.000 0.983 126 R CB 0.403 30.917 30.300 0.357 0.000 1.140 126 R HN 0.422 nan 8.270 nan 0.000 0.528 127 Y N 3.499 123.937 120.300 0.231 0.000 2.584 127 Y HA 0.098 4.655 4.550 0.011 0.000 0.351 127 Y C 0.418 176.346 175.900 0.047 0.000 1.030 127 Y CA -0.146 58.024 58.100 0.116 0.000 1.332 127 Y CB 0.771 39.303 38.460 0.120 0.000 1.148 127 Y HN 0.489 nan 8.280 nan 0.000 0.528 128 C N 7.342 126.719 119.300 0.128 0.000 2.225 128 C HA 0.581 5.066 4.460 0.041 0.000 0.328 128 C C -0.576 174.365 174.990 -0.081 0.000 1.187 128 C CA -0.792 58.260 59.018 0.056 0.000 1.665 128 C CB -2.015 25.820 27.740 0.157 0.000 2.253 128 C HN 0.565 nan 8.230 nan 0.000 0.497 129 I N 5.626 126.157 120.570 -0.066 0.000 2.433 129 I HA 0.312 4.506 4.170 0.041 0.000 0.292 129 I C 0.135 176.252 176.117 0.000 0.000 1.001 129 I CA -0.581 60.668 61.300 -0.086 0.000 1.119 129 I CB 1.339 39.278 38.000 -0.102 0.000 1.289 129 I HN 0.647 nan 8.210 nan 0.000 0.438 130 N N 3.121 121.811 118.700 -0.017 0.000 2.447 130 N HA 0.034 4.799 4.740 0.041 0.000 0.263 130 N C 1.202 176.824 175.510 0.187 0.000 1.226 130 N CA 0.118 53.258 53.050 0.150 0.000 0.906 130 N CB 0.548 39.106 38.487 0.119 0.000 1.060 130 N HN 0.466 nan 8.380 nan 0.000 0.468 131 S N 1.681 117.524 115.700 0.239 0.000 2.387 131 S HA -0.256 4.238 4.470 0.041 0.000 0.230 131 S C 1.848 176.604 174.600 0.260 0.000 1.035 131 S CA 1.335 59.715 58.200 0.300 0.000 1.014 131 S CB -0.225 63.064 63.200 0.148 0.000 0.836 131 S HN 0.772 nan 8.310 nan 0.000 0.466 132 A N 0.604 123.524 122.820 0.165 0.000 2.209 132 A HA 0.420 4.764 4.320 0.041 0.000 0.212 132 A C 1.979 179.644 177.584 0.134 0.000 1.158 132 A CA 1.031 53.147 52.037 0.133 0.000 0.742 132 A CB -0.501 18.562 19.000 0.105 0.000 0.790 132 A HN 0.491 nan 8.150 nan 0.000 0.472 133 A N -0.937 121.964 122.820 0.135 0.000 2.238 133 A HA 0.550 4.894 4.320 0.041 0.000 0.210 133 A C 0.630 178.290 177.584 0.127 0.000 1.179 133 A CA 0.141 52.231 52.037 0.088 0.000 0.827 133 A CB -0.082 18.933 19.000 0.025 0.000 0.856 133 A HN 0.406 nan 8.150 nan 0.000 0.488 134 L N -1.297 120.064 121.223 0.230 0.000 2.309 134 L HA 0.523 4.887 4.340 0.041 0.000 0.261 134 L C -0.725 176.382 176.870 0.396 0.000 1.021 134 L CA -1.028 53.987 54.840 0.292 0.000 0.823 134 L CB 2.060 44.325 42.059 0.343 0.000 1.366 134 L HN 0.183 nan 8.230 nan 0.000 0.423 135 N N 0.242 119.132 118.700 0.316 0.000 2.371 135 N HA 0.400 5.164 4.740 0.041 0.000 0.291 135 N C -1.573 174.045 175.510 0.180 0.000 1.053 135 N CA -0.433 52.810 53.050 0.321 0.000 0.870 135 N CB 1.515 40.118 38.487 0.193 0.000 1.503 135 N HN 0.392 nan 8.380 nan 0.000 0.485 136 F N 2.448 122.317 119.950 -0.134 0.000 2.420 136 F HA 0.343 4.885 4.527 0.024 0.000 0.352 136 F C 0.312 176.016 175.800 -0.160 0.000 1.108 136 F CA -0.625 57.114 58.000 -0.433 0.000 1.162 136 F CB 0.805 39.353 39.000 -0.753 0.000 1.118 136 F HN 0.483 nan 8.300 nan 0.000 0.510 137 E N 5.582 125.331 120.200 -0.751 0.000 2.055 137 E HA 0.512 4.887 4.350 0.041 0.000 0.274 137 E C -0.882 175.054 176.600 -1.107 0.000 0.949 137 E CA -0.842 55.181 56.400 -0.629 0.000 0.775 137 E CB 0.816 30.384 29.700 -0.221 0.000 1.097 137 E HN 0.813 nan 8.360 nan 0.000 0.404 138 A N 3.784 126.101 122.820 -0.839 0.000 2.488 138 A HA 0.525 4.869 4.320 0.041 0.000 0.249 138 A C 0.080 177.489 177.584 -0.292 0.000 1.083 138 A CA 0.512 52.230 52.037 -0.533 0.000 0.768 138 A CB 0.449 19.388 19.000 -0.102 0.000 1.017 138 A HN 0.753 nan 8.150 nan 0.000 0.496 139 K N 0.000 120.282 120.400 -0.196 0.000 2.780 139 K HA 0.000 4.345 4.320 0.041 0.000 0.191 139 K CA 0.000 56.219 56.287 -0.114 0.000 0.838 139 K CB 0.000 32.416 32.500 -0.141 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543