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 3js9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MERTYIMVKP DGVQRGLIGE ILKRFEMKGL KLIAAKFEHP TMDVVAQHYC DATA SEQUENCE EHKDKPFFKD LCDFISHGPV FCMIWEGPEA IKIGRNLVGL TSPVESAAGT DATA SEQUENCE IRGDFGVVKN FNIVHASSSA EDAARECALW FTPEQLVTWE RSVGGWIY 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 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 E N 2.708 122.888 120.200 -0.033 0.000 2.359 2 E HA 0.764 5.115 4.350 0.002 0.000 0.266 2 E C -1.115 175.512 176.600 0.045 0.000 0.920 2 E CA -1.203 55.205 56.400 0.013 0.000 0.788 2 E CB 2.592 32.304 29.700 0.020 0.000 1.279 2 E HN 0.587 nan 8.360 nan 0.000 0.438 3 R N 0.425 120.970 120.500 0.074 0.000 2.534 3 R HA 0.464 4.806 4.340 0.002 0.000 0.301 3 R C -0.972 175.418 176.300 0.149 0.000 0.961 3 R CA -0.478 55.689 56.100 0.111 0.000 0.871 3 R CB 2.252 32.606 30.300 0.089 0.000 1.170 3 R HN 0.350 nan 8.270 nan 0.000 0.446 4 T N 1.470 116.143 114.554 0.198 0.000 2.887 4 T HA 0.309 4.660 4.350 0.002 0.000 0.288 4 T C -1.531 173.329 174.700 0.267 0.000 1.021 4 T CA -0.524 61.708 62.100 0.220 0.000 1.000 4 T CB 0.778 69.763 68.868 0.195 0.000 1.034 4 T HN 0.441 nan 8.240 nan 0.000 0.467 5 Y N 6.118 126.516 120.300 0.164 0.000 2.327 5 Y HA 0.630 5.181 4.550 0.002 0.000 0.336 5 Y C -0.823 175.153 175.900 0.128 0.000 1.035 5 Y CA -1.128 57.076 58.100 0.172 0.000 1.165 5 Y CB 0.420 39.015 38.460 0.225 0.000 1.181 5 Y HN 0.429 nan 8.280 nan 0.000 0.494 6 I N 8.270 128.488 120.570 -0.586 0.000 2.545 6 I HA 0.415 4.586 4.170 0.002 0.000 0.292 6 I C -0.802 174.892 176.117 -0.706 0.000 1.040 6 I CA -0.902 60.091 61.300 -0.512 0.000 1.068 6 I CB 1.706 39.422 38.000 -0.474 0.000 1.251 6 I HN 0.786 nan 8.210 nan 0.000 0.424 7 M N 6.420 125.748 119.600 -0.454 0.000 2.165 7 M HA 0.440 4.921 4.480 0.002 0.000 0.283 7 M C -1.636 174.605 176.300 -0.098 0.000 0.978 7 M CA -0.585 54.485 55.300 -0.384 0.000 0.948 7 M CB 1.820 34.088 32.600 -0.553 0.000 1.599 7 M HN 0.254 nan 8.290 nan 0.000 0.450 8 V N 5.598 125.519 119.914 0.011 0.000 2.470 8 V HA 0.223 4.345 4.120 0.002 0.000 0.276 8 V C 0.329 176.459 176.094 0.060 0.000 1.040 8 V CA -0.138 62.209 62.300 0.079 0.000 1.008 8 V CB 0.462 32.364 31.823 0.131 0.000 0.990 8 V HN 0.832 nan 8.190 nan 0.000 0.477 9 K N 5.746 126.192 120.400 0.077 0.000 2.117 9 K HA 0.299 4.620 4.320 0.002 0.000 0.240 9 K C -1.595 175.037 176.600 0.053 0.000 1.031 9 K CA -1.478 54.850 56.287 0.069 0.000 0.909 9 K CB 0.422 33.034 32.500 0.187 0.000 1.097 9 K HN 0.257 nan 8.250 nan 0.000 0.492 10 P HA -0.199 nan 4.420 nan 0.000 0.217 10 P C 0.416 177.763 177.300 0.079 0.000 1.150 10 P CA 1.326 64.376 63.100 -0.083 0.000 0.832 10 P CB 0.063 31.541 31.700 -0.370 0.000 0.787 11 D N -0.682 119.870 120.400 0.253 0.000 2.144 11 D HA -0.126 4.516 4.640 0.002 0.000 0.199 11 D C 2.195 178.580 176.300 0.141 0.000 0.984 11 D CA 1.758 55.924 54.000 0.277 0.000 0.834 11 D CB -1.579 39.518 40.800 0.494 0.000 0.955 11 D HN 0.155 nan 8.370 nan 0.000 0.465 12 G N 0.737 109.616 108.800 0.131 0.000 2.422 12 G HA2 -0.156 3.805 3.960 0.002 0.000 0.218 12 G HA3 -0.156 3.805 3.960 0.002 0.000 0.218 12 G C 1.905 176.813 174.900 0.013 0.000 1.146 12 G CA 0.971 46.103 45.100 0.055 0.000 0.769 12 G HN 0.309 nan 8.290 nan 0.000 0.547 13 V N 0.322 120.265 119.914 0.049 0.000 2.323 13 V HA -0.153 3.969 4.120 0.002 0.000 0.244 13 V C 2.935 179.044 176.094 0.024 0.000 1.041 13 V CA 1.653 63.985 62.300 0.053 0.000 1.025 13 V CB -0.360 31.552 31.823 0.149 0.000 0.656 13 V HN 0.295 nan 8.190 nan 0.000 0.451 14 Q N 0.146 119.968 119.800 0.037 0.000 2.181 14 Q HA -0.176 4.165 4.340 0.002 0.000 0.205 14 Q C 2.193 178.187 176.000 -0.010 0.000 0.980 14 Q CA 1.420 57.237 55.803 0.023 0.000 0.862 14 Q CB -0.274 28.487 28.738 0.039 0.000 0.905 14 Q HN 0.589 nan 8.270 nan 0.000 0.429 15 R N -0.732 119.752 120.500 -0.026 0.000 2.310 15 R HA 0.124 4.466 4.340 0.002 0.000 0.202 15 R C 0.776 177.015 176.300 -0.101 0.000 0.933 15 R CA 0.477 56.541 56.100 -0.061 0.000 1.054 15 R CB 0.323 30.584 30.300 -0.065 0.000 0.985 15 R HN 0.308 nan 8.270 nan 0.000 0.489 16 G N 1.221 109.962 108.800 -0.098 0.000 2.225 16 G HA2 -0.242 3.719 3.960 0.002 0.000 0.264 16 G HA3 -0.242 3.719 3.960 0.002 0.000 0.264 16 G C 0.314 175.107 174.900 -0.179 0.000 1.060 16 G CA -0.168 44.856 45.100 -0.126 0.000 0.833 16 G HN 0.328 nan 8.290 nan 0.000 0.498 17 L N -0.726 120.383 121.223 -0.191 0.000 2.728 17 L HA 0.369 4.710 4.340 0.002 0.000 0.238 17 L C 2.543 179.303 176.870 -0.184 0.000 1.143 17 L CA -0.289 54.401 54.840 -0.251 0.000 0.937 17 L CB -0.039 41.832 42.059 -0.314 0.000 1.225 17 L HN 0.360 nan 8.230 nan 0.000 0.507 18 I N 0.354 120.806 120.570 -0.198 0.000 2.179 18 I HA -0.197 3.975 4.170 0.002 0.000 0.242 18 I C 2.579 178.552 176.117 -0.240 0.000 1.088 18 I CA 1.759 62.897 61.300 -0.270 0.000 1.357 18 I CB -0.531 37.172 38.000 -0.496 0.000 1.051 18 I HN 0.300 nan 8.210 nan 0.000 0.409 19 G N 0.199 108.872 108.800 -0.212 0.000 2.402 19 G HA2 -0.299 3.663 3.960 0.002 0.000 0.216 19 G HA3 -0.299 3.663 3.960 0.002 0.000 0.216 19 G C 1.512 176.380 174.900 -0.053 0.000 1.162 19 G CA 0.923 45.940 45.100 -0.137 0.000 0.777 19 G HN 0.343 nan 8.290 nan 0.000 0.539 20 E N 0.723 120.886 120.200 -0.062 0.000 2.085 20 E HA -0.117 4.235 4.350 0.002 0.000 0.194 20 E C 2.361 179.001 176.600 0.066 0.000 0.994 20 E CA 1.054 57.453 56.400 -0.001 0.000 0.801 20 E CB -0.357 29.303 29.700 -0.067 0.000 0.743 20 E HN 0.541 nan 8.360 nan 0.000 0.453 21 I N -0.127 120.476 120.570 0.055 0.000 2.277 21 I HA -0.172 3.999 4.170 0.002 0.000 0.243 21 I C 2.523 178.770 176.117 0.217 0.000 1.094 21 I CA 0.618 62.008 61.300 0.150 0.000 1.393 21 I CB -0.282 37.790 38.000 0.120 0.000 1.078 21 I HN 0.167 nan 8.210 nan 0.000 0.417 22 L N 1.206 122.533 121.223 0.174 0.000 2.043 22 L HA -0.305 4.036 4.340 0.002 0.000 0.212 22 L C 2.689 179.720 176.870 0.268 0.000 1.075 22 L CA 1.786 56.812 54.840 0.310 0.000 0.752 22 L CB -0.313 41.886 42.059 0.234 0.000 0.891 22 L HN 0.206 nan 8.230 nan 0.000 0.432 23 K N -0.434 120.059 120.400 0.156 0.000 2.097 23 K HA -0.215 4.106 4.320 0.002 0.000 0.206 23 K C 2.211 178.853 176.600 0.069 0.000 1.049 23 K CA 1.357 57.712 56.287 0.114 0.000 0.933 23 K CB -0.018 32.525 32.500 0.071 0.000 0.717 23 K HN 0.295 nan 8.250 nan 0.000 0.442 24 R N -0.701 119.835 120.500 0.060 0.000 2.075 24 R HA -0.079 4.263 4.340 0.002 0.000 0.232 24 R C 2.233 178.407 176.300 -0.210 0.000 1.126 24 R CA 1.641 57.712 56.100 -0.048 0.000 0.963 24 R CB -0.288 29.993 30.300 -0.032 0.000 0.858 24 R HN 0.180 nan 8.270 nan 0.000 0.435 25 F N 0.786 120.517 119.950 -0.364 0.000 2.186 25 F HA -0.138 4.390 4.527 0.001 0.000 0.299 25 F C 2.510 177.880 175.800 -0.715 0.000 1.090 25 F CA 1.260 58.780 58.000 -0.800 0.000 1.307 25 F CB -0.043 37.978 39.000 -1.632 0.000 1.019 25 F HN 0.098 nan 8.300 nan 0.000 0.489 26 E N 0.139 120.239 120.200 -0.167 0.000 2.047 26 E HA -0.229 4.122 4.350 0.002 0.000 0.191 26 E C 2.297 178.949 176.600 0.085 0.000 0.987 26 E CA 1.091 57.589 56.400 0.162 0.000 0.799 26 E CB -0.115 29.785 29.700 0.334 0.000 0.752 26 E HN 0.317 nan 8.360 nan 0.000 0.449 27 M N 0.479 120.092 119.600 0.022 0.000 2.089 27 M HA -0.249 4.232 4.480 0.002 0.000 0.257 27 M C 2.303 178.588 176.300 -0.026 0.000 1.071 27 M CA 1.689 56.989 55.300 -0.000 0.000 1.096 27 M CB -0.136 32.446 32.600 -0.031 0.000 1.330 27 M HN -0.107 nan 8.290 nan 0.000 0.403 28 K N -0.307 120.033 120.400 -0.101 0.000 2.209 28 K HA -0.100 4.221 4.320 0.002 0.000 0.204 28 K C 1.139 177.731 176.600 -0.014 0.000 1.048 28 K CA 1.781 57.998 56.287 -0.116 0.000 0.940 28 K CB -0.302 32.035 32.500 -0.271 0.000 0.729 28 K HN 0.525 nan 8.250 nan 0.000 0.451 29 G N -1.098 107.734 108.800 0.052 0.000 2.218 29 G HA2 -0.205 3.757 3.960 0.002 0.000 0.216 29 G HA3 -0.205 3.757 3.960 0.002 0.000 0.216 29 G C -0.083 174.982 174.900 0.275 0.000 0.994 29 G CA 0.088 45.277 45.100 0.149 0.000 0.637 29 G HN 0.184 nan 8.290 nan 0.000 0.505 30 L N 0.825 122.202 121.223 0.258 0.000 2.483 30 L HA 0.314 4.656 4.340 0.002 0.000 0.276 30 L C 0.965 178.206 176.870 0.619 0.000 1.213 30 L CA 0.130 55.223 54.840 0.421 0.000 0.843 30 L CB 0.563 42.856 42.059 0.391 0.000 1.107 30 L HN 0.203 nan 8.230 nan 0.000 0.487 31 K N 2.624 123.342 120.400 0.531 0.000 2.248 31 K HA 0.283 4.605 4.320 0.002 0.000 0.281 31 K C -0.616 176.208 176.600 0.374 0.000 1.054 31 K CA -0.805 55.719 56.287 0.394 0.000 0.903 31 K CB 0.959 33.530 32.500 0.119 0.000 1.077 31 K HN 0.325 nan 8.250 nan 0.000 0.474 32 L N 6.252 127.606 121.223 0.218 0.000 2.462 32 L HA 0.027 4.368 4.340 0.002 0.000 0.272 32 L C 0.388 177.257 176.870 -0.001 0.000 1.166 32 L CA 0.535 55.131 54.840 -0.407 0.000 0.880 32 L CB 0.484 42.201 42.059 -0.570 0.000 1.142 32 L HN 0.797 nan 8.230 nan 0.000 0.473 33 I N 4.016 124.467 120.570 -0.199 0.000 3.883 33 I HA 0.384 4.555 4.170 0.002 0.000 0.305 33 I C 0.570 176.532 176.117 -0.259 0.000 1.247 33 I CA 0.546 61.790 61.300 -0.093 0.000 1.350 33 I CB -0.732 37.208 38.000 -0.099 0.000 1.194 33 I HN 0.665 nan 8.210 nan 0.000 0.441 34 A N 0.796 123.334 122.820 -0.469 0.000 2.566 34 A HA 0.858 5.179 4.320 0.002 0.000 0.297 34 A C -1.310 175.945 177.584 -0.548 0.000 1.059 34 A CA -0.015 51.620 52.037 -0.669 0.000 0.691 34 A CB 1.622 19.790 19.000 -1.385 0.000 1.282 34 A HN 0.192 nan 8.150 nan 0.000 0.401 35 A N 1.948 124.627 122.820 -0.235 0.000 2.577 35 A HA 0.836 5.157 4.320 0.002 0.000 0.297 35 A C -1.009 176.569 177.584 -0.010 0.000 1.060 35 A CA -0.190 51.792 52.037 -0.091 0.000 0.697 35 A CB 1.304 20.201 19.000 -0.172 0.000 1.281 35 A HN 1.664 nan 8.150 nan 0.000 0.402 36 K N 0.770 121.036 120.400 -0.223 0.000 2.568 36 K HA 0.680 5.002 4.320 0.002 0.000 0.273 36 K C -1.865 174.554 176.600 -0.302 0.000 0.951 36 K CA -0.719 55.470 56.287 -0.164 0.000 0.854 36 K CB 1.580 34.081 32.500 0.002 0.000 1.424 36 K HN 0.559 nan 8.250 nan 0.000 0.427 37 F N 2.431 122.315 119.950 -0.110 0.000 2.408 37 F HA 0.384 4.908 4.527 -0.005 0.000 0.344 37 F C -0.463 175.350 175.800 0.022 0.000 1.112 37 F CA -0.171 57.881 58.000 0.087 0.000 1.096 37 F CB 1.069 40.222 39.000 0.256 0.000 1.129 37 F HN 0.748 nan 8.300 nan 0.000 0.486 38 E N 3.955 123.921 120.200 -0.389 0.000 2.423 38 E HA 0.202 4.553 4.350 0.002 0.000 0.280 38 E C -1.805 174.582 176.600 -0.355 0.000 1.030 38 E CA -0.991 55.215 56.400 -0.323 0.000 0.812 38 E CB 1.359 30.980 29.700 -0.132 0.000 1.313 38 E HN 0.637 nan 8.360 nan 0.000 0.456 39 H N 2.284 121.173 119.070 -0.300 0.000 2.761 39 H HA 0.302 4.858 4.556 -0.000 0.000 0.284 39 H C -2.167 173.085 175.328 -0.127 0.000 1.105 39 H CA -1.642 54.273 56.048 -0.221 0.000 1.352 39 H CB 1.001 30.645 29.762 -0.197 0.000 1.423 39 H HN 0.369 nan 8.280 nan 0.000 0.464 40 P HA 0.035 nan 4.420 nan 0.000 0.275 40 P C -0.149 177.139 177.300 -0.020 0.000 1.228 40 P CA -0.445 62.641 63.100 -0.023 0.000 0.786 40 P CB 0.878 32.637 31.700 0.098 0.000 0.927 41 T N -0.693 113.830 114.554 -0.052 0.000 2.918 41 T HA 0.122 4.474 4.350 0.002 0.000 0.302 41 T C 1.288 175.945 174.700 -0.071 0.000 1.045 41 T CA -0.524 61.551 62.100 -0.042 0.000 1.114 41 T CB 0.381 69.206 68.868 -0.070 0.000 0.965 41 T HN 0.270 nan 8.240 nan 0.000 0.540 42 M N 1.699 121.282 119.600 -0.028 0.000 2.195 42 M HA -0.078 4.403 4.480 0.002 0.000 0.260 42 M C 1.241 177.516 176.300 -0.040 0.000 1.066 42 M CA 1.853 57.139 55.300 -0.023 0.000 1.089 42 M CB -1.067 31.534 32.600 0.001 0.000 1.377 42 M HN 0.847 nan 8.290 nan 0.000 0.411 43 D N -1.114 119.248 120.400 -0.062 0.000 2.097 43 D HA -0.160 4.481 4.640 0.002 0.000 0.195 43 D C 1.961 178.179 176.300 -0.138 0.000 0.989 43 D CA 1.775 55.731 54.000 -0.073 0.000 0.827 43 D CB -0.183 40.571 40.800 -0.077 0.000 0.966 43 D HN 0.251 nan 8.370 nan 0.000 0.456 44 V N 0.368 120.130 119.914 -0.252 0.000 2.307 44 V HA -0.199 3.922 4.120 0.002 0.000 0.245 44 V C 2.435 178.271 176.094 -0.429 0.000 1.045 44 V CA 1.034 63.043 62.300 -0.485 0.000 1.024 44 V CB -0.445 30.929 31.823 -0.748 0.000 0.651 44 V HN 0.123 nan 8.190 nan 0.000 0.449 45 V N 0.553 120.326 119.914 -0.235 0.000 2.287 45 V HA -0.299 3.822 4.120 0.002 0.000 0.248 45 V C 2.752 178.956 176.094 0.183 0.000 1.053 45 V CA 2.191 64.519 62.300 0.047 0.000 1.027 45 V CB -1.282 30.620 31.823 0.132 0.000 0.646 45 V HN 0.561 nan 8.190 nan 0.000 0.447 46 A N -1.063 121.822 122.820 0.108 0.000 1.908 46 A HA -0.268 4.054 4.320 0.002 0.000 0.218 46 A C 2.191 179.925 177.584 0.250 0.000 1.181 46 A CA 1.809 53.984 52.037 0.230 0.000 0.627 46 A CB -0.523 18.600 19.000 0.204 0.000 0.818 46 A HN 0.496 nan 8.150 nan 0.000 0.445 47 Q N -0.829 119.019 119.800 0.079 0.000 2.050 47 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 47 Q C 1.901 177.920 176.000 0.031 0.000 0.980 47 Q CA 2.138 57.954 55.803 0.022 0.000 0.840 47 Q CB -0.781 27.901 28.738 -0.092 0.000 0.898 47 Q HN 0.927 nan 8.270 nan 0.000 0.424 48 H N -0.990 118.023 119.070 -0.095 0.000 2.319 48 H HA -0.164 4.394 4.556 0.004 0.000 0.297 48 H C 0.506 175.760 175.328 -0.123 0.000 1.097 48 H CA 1.816 57.786 56.048 -0.129 0.000 1.285 48 H CB -0.106 29.586 29.762 -0.116 0.000 1.368 48 H HN 0.265 nan 8.280 nan 0.000 0.495 49 Y N 0.204 120.685 120.300 0.302 0.000 2.645 49 Y HA 0.092 4.643 4.550 0.002 0.000 0.307 49 Y C 2.196 178.332 175.900 0.393 0.000 1.151 49 Y CA -0.142 58.191 58.100 0.389 0.000 1.291 49 Y CB -0.259 38.495 38.460 0.489 0.000 1.135 49 Y HN 0.502 nan 8.280 nan 0.000 0.523 50 C N -1.202 118.265 119.300 0.278 0.000 2.410 50 C HA -0.205 4.256 4.460 0.002 0.000 0.281 50 C C 2.295 177.297 174.990 0.021 0.000 1.318 50 C CA 1.210 60.313 59.018 0.141 0.000 1.776 50 C CB -1.197 26.571 27.740 0.047 0.000 1.942 50 C HN 0.755 nan 8.230 nan 0.000 0.508 51 E N 0.296 120.477 120.200 -0.031 0.000 2.338 51 E HA -0.210 4.141 4.350 0.002 0.000 0.197 51 E C 1.334 177.782 176.600 -0.253 0.000 1.007 51 E CA 1.353 57.647 56.400 -0.177 0.000 0.849 51 E CB -0.604 28.948 29.700 -0.247 0.000 0.774 51 E HN 0.817 nan 8.360 nan 0.000 0.506 52 H N -0.548 118.589 119.070 0.112 0.000 2.520 52 H HA 0.208 4.766 4.556 0.004 0.000 0.284 52 H C 2.008 177.139 175.328 -0.328 0.000 1.037 52 H CA 0.600 56.673 56.048 0.042 0.000 1.168 52 H CB 0.538 30.481 29.762 0.303 0.000 1.497 52 H HN 0.324 nan 8.280 nan 0.000 0.547 53 K N 1.325 121.469 120.400 -0.427 0.000 2.071 53 K HA -0.214 4.108 4.320 0.002 0.000 0.217 53 K C 1.192 177.280 176.600 -0.855 0.000 1.054 53 K CA 2.055 57.778 56.287 -0.941 0.000 0.937 53 K CB -1.458 30.778 32.500 -0.441 0.000 0.719 53 K HN 0.606 nan 8.250 nan 0.000 0.454 54 D N 1.225 121.367 120.400 -0.430 0.000 2.622 54 D HA 0.532 5.174 4.640 0.002 0.000 0.262 54 D C -0.195 175.962 176.300 -0.239 0.000 1.189 54 D CA -0.451 53.374 54.000 -0.291 0.000 0.985 54 D CB -0.083 40.607 40.800 -0.183 0.000 0.994 54 D HN 0.548 nan 8.370 nan 0.000 0.513 55 K N 0.187 120.408 120.400 -0.299 0.000 2.512 55 K HA 0.487 4.808 4.320 0.002 0.000 0.263 55 K C -1.878 174.504 176.600 -0.362 0.000 0.966 55 K CA -1.600 54.472 56.287 -0.358 0.000 0.851 55 K CB 2.943 35.098 32.500 -0.574 0.000 1.395 55 K HN -0.075 nan 8.250 nan 0.000 0.440 56 P HA -0.136 nan 4.420 nan 0.000 0.214 56 P C 1.003 178.244 177.300 -0.099 0.000 1.162 56 P CA 1.279 64.299 63.100 -0.132 0.000 0.879 56 P CB -0.041 31.647 31.700 -0.020 0.000 0.786 57 F N -2.571 117.397 119.950 0.030 0.000 2.546 57 F HA 0.003 4.531 4.527 0.002 0.000 0.298 57 F C 1.991 177.787 175.800 -0.006 0.000 1.120 57 F CA -0.048 57.941 58.000 -0.019 0.000 1.456 57 F CB -1.641 37.310 39.000 -0.082 0.000 1.088 57 F HN -0.202 nan 8.300 nan 0.000 0.572 58 F N 2.797 122.565 119.950 -0.304 0.000 2.087 58 F HA -0.235 4.296 4.527 0.006 0.000 0.299 58 F C 2.510 178.288 175.800 -0.037 0.000 1.100 58 F CA 3.007 60.916 58.000 -0.152 0.000 1.226 58 F CB -0.974 37.919 39.000 -0.179 0.000 0.983 58 F HN 0.063 nan 8.300 nan 0.000 0.479 59 K N 0.066 120.457 120.400 -0.016 0.000 2.009 59 K HA -0.208 4.113 4.320 0.002 0.000 0.210 59 K C 1.774 178.311 176.600 -0.104 0.000 1.049 59 K CA 2.095 58.333 56.287 -0.081 0.000 0.929 59 K CB -1.537 30.977 32.500 0.024 0.000 0.714 59 K HN 0.466 nan 8.250 nan 0.000 0.440 60 D N 0.128 120.505 120.400 -0.039 0.000 2.117 60 D HA -0.096 4.546 4.640 0.002 0.000 0.197 60 D C 1.900 178.175 176.300 -0.041 0.000 0.987 60 D CA 1.235 55.221 54.000 -0.023 0.000 0.829 60 D CB -0.342 40.453 40.800 -0.008 0.000 0.961 60 D HN 0.262 nan 8.370 nan 0.000 0.460 61 L N 0.563 121.724 121.223 -0.103 0.000 2.046 61 L HA -0.123 4.219 4.340 0.002 0.000 0.208 61 L C 2.134 178.884 176.870 -0.200 0.000 1.077 61 L CA 1.520 56.245 54.840 -0.192 0.000 0.747 61 L CB -0.647 41.222 42.059 -0.316 0.000 0.896 61 L HN 0.056 nan 8.230 nan 0.000 0.432 62 C N -0.122 118.991 119.300 -0.312 0.000 2.429 62 C HA -0.141 4.320 4.460 0.002 0.000 0.277 62 C C 2.372 177.330 174.990 -0.053 0.000 1.262 62 C CA 0.872 59.758 59.018 -0.221 0.000 1.733 62 C CB -1.065 26.416 27.740 -0.431 0.000 2.010 62 C HN 0.585 nan 8.230 nan 0.000 0.483 63 D N -0.031 120.349 120.400 -0.034 0.000 2.144 63 D HA -0.112 4.529 4.640 0.002 0.000 0.199 63 D C 1.748 178.103 176.300 0.093 0.000 0.984 63 D CA 0.979 54.996 54.000 0.027 0.000 0.834 63 D CB -0.542 40.272 40.800 0.022 0.000 0.955 63 D HN 0.493 nan 8.370 nan 0.000 0.465 64 F N 1.181 121.114 119.950 -0.029 0.000 2.069 64 F HA -0.186 4.335 4.527 -0.010 0.000 0.298 64 F C 2.013 177.842 175.800 0.049 0.000 1.113 64 F CA 1.205 59.212 58.000 0.012 0.000 1.214 64 F CB -0.296 38.684 39.000 -0.034 0.000 0.978 64 F HN -0.156 nan 8.300 nan 0.000 0.474 65 I N 0.354 120.897 120.570 -0.045 0.000 2.333 65 I HA -0.225 3.947 4.170 0.002 0.000 0.246 65 I C 2.693 178.736 176.117 -0.123 0.000 1.106 65 I CA 1.469 62.700 61.300 -0.116 0.000 1.411 65 I CB -0.894 37.202 38.000 0.160 0.000 1.082 65 I HN 0.240 nan 8.210 nan 0.000 0.420 66 S N -0.518 115.152 115.700 -0.049 0.000 2.383 66 S HA -0.316 4.155 4.470 0.002 0.000 0.229 66 S C 2.074 176.522 174.600 -0.254 0.000 1.030 66 S CA 1.573 59.711 58.200 -0.102 0.000 1.002 66 S CB -0.936 62.252 63.200 -0.020 0.000 0.829 66 S HN 0.558 nan 8.310 nan 0.000 0.467 67 H N 2.513 121.440 119.070 -0.238 0.000 2.387 67 H HA 0.254 4.805 4.556 -0.008 0.000 0.299 67 H C 1.362 176.434 175.328 -0.426 0.000 1.090 67 H CA 1.089 57.004 56.048 -0.223 0.000 1.332 67 H CB -0.880 28.828 29.762 -0.090 0.000 1.386 67 H HN 0.676 nan 8.280 nan 0.000 0.516 68 G N -0.579 107.939 108.800 -0.471 0.000 2.598 68 G HA2 -0.263 3.698 3.960 0.002 0.000 0.244 68 G HA3 -0.263 3.698 3.960 0.002 0.000 0.244 68 G C -2.118 172.554 174.900 -0.380 0.000 1.302 68 G CA -0.258 44.547 45.100 -0.491 0.000 0.903 68 G HN 0.554 nan 8.290 nan 0.000 0.575 69 P HA 0.557 nan 4.420 nan 0.000 0.276 69 P C 0.066 177.238 177.300 -0.213 0.000 1.261 69 P CA 0.405 63.301 63.100 -0.339 0.000 0.800 69 P CB 1.443 32.899 31.700 -0.407 0.000 1.066 70 V N -2.419 117.364 119.914 -0.220 0.000 3.074 70 V HA 0.672 4.794 4.120 0.002 0.000 0.314 70 V C -1.231 174.931 176.094 0.113 0.000 1.117 70 V CA -1.073 61.190 62.300 -0.061 0.000 1.014 70 V CB 1.986 33.721 31.823 -0.147 0.000 1.057 70 V HN 0.419 nan 8.190 nan 0.000 0.438 71 F N 2.580 122.555 119.950 0.041 0.000 2.427 71 F HA 0.746 5.275 4.527 0.002 0.000 0.348 71 F C -0.038 175.745 175.800 -0.029 0.000 1.125 71 F CA -0.511 57.560 58.000 0.119 0.000 0.989 71 F CB 0.835 39.943 39.000 0.179 0.000 1.165 71 F HN 0.803 nan 8.300 nan 0.000 0.442 72 C N 7.038 126.083 119.300 -0.424 0.000 2.341 72 C HA 0.775 5.237 4.460 0.002 0.000 0.338 72 C C -0.086 174.831 174.990 -0.121 0.000 1.257 72 C CA -0.813 58.038 59.018 -0.277 0.000 1.883 72 C CB 0.271 27.871 27.740 -0.233 0.000 2.334 72 C HN 0.845 nan 8.230 nan 0.000 0.524 73 M N 2.869 122.423 119.600 -0.078 0.000 2.550 73 M HA 0.615 5.097 4.480 0.002 0.000 0.292 73 M C -1.058 175.204 176.300 -0.064 0.000 1.221 73 M CA -0.261 54.987 55.300 -0.086 0.000 0.873 73 M CB 1.877 34.419 32.600 -0.096 0.000 1.727 73 M HN 0.464 nan 8.290 nan 0.000 0.459 74 I N 0.938 121.326 120.570 -0.304 0.000 2.406 74 I HA 0.443 4.614 4.170 0.002 0.000 0.290 74 I C -1.601 174.322 176.117 -0.324 0.000 0.999 74 I CA -0.347 60.850 61.300 -0.171 0.000 1.124 74 I CB 1.398 39.280 38.000 -0.197 0.000 1.289 74 I HN 0.636 nan 8.210 nan 0.000 0.441 75 W N 4.617 125.925 121.300 0.012 0.000 2.632 75 W HA 0.503 5.163 4.660 0.000 0.000 0.328 75 W C -0.080 176.491 176.519 0.088 0.000 1.044 75 W CA -0.453 56.940 57.345 0.079 0.000 1.225 75 W CB 1.492 31.034 29.460 0.137 0.000 1.396 75 W HN 0.354 nan 8.180 nan 0.000 0.499 76 E N 1.729 122.122 120.200 0.322 0.000 2.195 76 E HA 0.755 5.106 4.350 0.002 0.000 0.271 76 E C 0.021 176.708 176.600 0.146 0.000 0.923 76 E CA -0.544 55.966 56.400 0.183 0.000 0.790 76 E CB 1.534 31.307 29.700 0.122 0.000 1.155 76 E HN 0.663 nan 8.360 nan 0.000 0.402 77 G N 3.006 111.789 108.800 -0.027 0.000 2.316 77 G HA2 0.170 4.131 3.960 0.002 0.000 0.296 77 G HA3 0.170 4.131 3.960 0.002 0.000 0.296 77 G C -3.072 171.622 174.900 -0.343 0.000 1.399 77 G CA -1.062 43.825 45.100 -0.355 0.000 0.833 77 G HN 0.373 nan 8.290 nan 0.000 0.565 78 P HA 0.265 nan 4.420 nan 0.000 0.262 78 P C -0.053 177.153 177.300 -0.156 0.000 1.199 78 P CA 0.712 63.649 63.100 -0.272 0.000 0.763 78 P CB 0.239 31.780 31.700 -0.265 0.000 0.790 79 E N 1.412 121.561 120.200 -0.085 0.000 2.637 79 E HA -0.315 4.036 4.350 0.002 0.000 0.265 79 E C 1.027 177.616 176.600 -0.019 0.000 1.073 79 E CA 0.444 56.821 56.400 -0.040 0.000 0.778 79 E CB -1.670 28.007 29.700 -0.038 0.000 1.362 79 E HN 0.592 nan 8.360 nan 0.000 0.413 80 A N 0.331 123.146 122.820 -0.007 0.000 1.948 80 A HA -0.194 4.127 4.320 0.002 0.000 0.220 80 A C 2.079 179.711 177.584 0.081 0.000 1.177 80 A CA 1.829 53.897 52.037 0.051 0.000 0.636 80 A CB -0.335 18.725 19.000 0.101 0.000 0.815 80 A HN 0.389 nan 8.150 nan 0.000 0.449 81 I N -0.855 119.755 120.570 0.067 0.000 2.202 81 I HA -0.240 3.931 4.170 0.002 0.000 0.242 81 I C 2.521 178.669 176.117 0.052 0.000 1.091 81 I CA 1.845 63.190 61.300 0.075 0.000 1.368 81 I CB -0.249 37.791 38.000 0.068 0.000 1.058 81 I HN 0.340 nan 8.210 nan 0.000 0.410 82 K N 1.402 121.819 120.400 0.028 0.000 2.097 82 K HA -0.148 4.173 4.320 0.002 0.000 0.206 82 K C 2.146 178.744 176.600 -0.003 0.000 1.049 82 K CA 1.377 57.670 56.287 0.011 0.000 0.933 82 K CB -0.045 32.455 32.500 0.001 0.000 0.717 82 K HN 0.235 nan 8.250 nan 0.000 0.442 83 I N 0.564 121.128 120.570 -0.010 0.000 2.226 83 I HA -0.192 3.979 4.170 0.002 0.000 0.245 83 I C 2.385 178.459 176.117 -0.072 0.000 1.100 83 I CA 1.298 62.565 61.300 -0.055 0.000 1.374 83 I CB -0.533 37.428 38.000 -0.065 0.000 1.057 83 I HN 0.385 nan 8.210 nan 0.000 0.413 84 G N 0.760 109.591 108.800 0.052 0.000 2.491 84 G HA2 -0.266 3.696 3.960 0.002 0.000 0.218 84 G HA3 -0.266 3.696 3.960 0.002 0.000 0.218 84 G C 1.785 176.738 174.900 0.088 0.000 1.180 84 G CA 0.641 45.852 45.100 0.186 0.000 0.774 84 G HN 0.296 nan 8.290 nan 0.000 0.562 85 R N 0.107 120.631 120.500 0.041 0.000 2.081 85 R HA -0.065 4.277 4.340 0.002 0.000 0.235 85 R C 2.422 178.718 176.300 -0.006 0.000 1.131 85 R CA 1.273 57.386 56.100 0.020 0.000 0.960 85 R CB -0.348 29.962 30.300 0.017 0.000 0.856 85 R HN 0.264 nan 8.270 nan 0.000 0.436 86 N N 0.758 119.436 118.700 -0.036 0.000 2.223 86 N HA -0.106 4.635 4.740 0.002 0.000 0.185 86 N C 1.763 177.216 175.510 -0.095 0.000 1.016 86 N CA 1.043 54.056 53.050 -0.062 0.000 0.863 86 N CB -0.091 38.350 38.487 -0.077 0.000 0.983 86 N HN 0.224 nan 8.380 nan 0.000 0.429 87 L N -0.416 120.716 121.223 -0.152 0.000 2.209 87 L HA 0.032 4.374 4.340 0.002 0.000 0.207 87 L C 1.927 178.750 176.870 -0.078 0.000 1.094 87 L CA 0.410 55.118 54.840 -0.220 0.000 0.790 87 L CB -0.040 41.675 42.059 -0.574 0.000 0.932 87 L HN -0.027 nan 8.230 nan 0.000 0.447 88 V N -0.613 119.303 119.914 0.004 0.000 2.446 88 V HA 0.191 4.313 4.120 0.002 0.000 0.244 88 V C 1.169 177.288 176.094 0.042 0.000 1.039 88 V CA 1.100 63.442 62.300 0.070 0.000 1.045 88 V CB -0.326 31.558 31.823 0.103 0.000 0.681 88 V HN 0.647 nan 8.190 nan 0.000 0.459 89 G N -0.605 108.205 108.800 0.017 0.000 2.549 89 G HA2 -0.136 3.825 3.960 0.002 0.000 0.404 89 G HA3 -0.136 3.825 3.960 0.002 0.000 0.404 89 G C -0.688 174.226 174.900 0.022 0.000 1.292 89 G CA -0.454 44.652 45.100 0.011 0.000 0.935 89 G HN 0.249 nan 8.290 nan 0.000 0.512 90 L N -0.016 121.218 121.223 0.019 0.000 2.466 90 L HA 0.297 4.639 4.340 0.002 0.000 0.257 90 L C 2.387 179.278 176.870 0.035 0.000 1.189 90 L CA 0.118 54.973 54.840 0.025 0.000 0.813 90 L CB 0.530 42.600 42.059 0.017 0.000 1.118 90 L HN 0.835 nan 8.230 nan 0.000 0.471 91 T N 0.002 114.581 114.554 0.041 0.000 2.721 91 T HA -0.158 4.194 4.350 0.002 0.000 0.268 91 T C 0.891 175.611 174.700 0.033 0.000 1.038 91 T CA 1.672 63.800 62.100 0.047 0.000 1.145 91 T CB -0.109 68.790 68.868 0.050 0.000 0.858 91 T HN 0.672 nan 8.240 nan 0.000 0.459 92 S N 0.779 116.493 115.700 0.022 0.000 2.442 92 S HA 0.336 4.807 4.470 0.002 0.000 0.297 92 S C -2.176 172.438 174.600 0.023 0.000 1.131 92 S CA -1.605 56.604 58.200 0.015 0.000 1.092 92 S CB 1.909 65.111 63.200 0.003 0.000 0.998 92 S HN -0.094 nan 8.310 nan 0.000 0.478 93 P HA -0.084 nan 4.420 nan 0.000 0.218 93 P C 1.498 178.811 177.300 0.022 0.000 1.149 93 P CA 0.461 63.583 63.100 0.038 0.000 0.817 93 P CB 0.080 31.816 31.700 0.060 0.000 0.785 94 V N -0.387 119.538 119.914 0.018 0.000 3.078 94 V HA -0.152 3.969 4.120 0.002 0.000 0.265 94 V C 1.684 177.781 176.094 0.004 0.000 1.122 94 V CA 1.902 64.208 62.300 0.010 0.000 1.141 94 V CB -0.790 31.039 31.823 0.010 0.000 0.735 94 V HN 0.040 nan 8.190 nan 0.000 0.498 95 E N -0.637 119.566 120.200 0.006 0.000 2.511 95 E HA 0.214 4.565 4.350 0.002 0.000 0.209 95 E C 0.663 177.263 176.600 -0.000 0.000 0.986 95 E CA -0.043 56.359 56.400 0.002 0.000 0.974 95 E CB 0.574 30.277 29.700 0.005 0.000 1.030 95 E HN 0.541 nan 8.360 nan 0.000 0.490 96 S N 0.828 116.528 115.700 0.000 0.000 2.565 96 S HA 0.522 4.993 4.470 0.002 0.000 0.274 96 S C -0.032 174.556 174.600 -0.019 0.000 1.309 96 S CA -0.513 57.684 58.200 -0.005 0.000 1.043 96 S CB 1.462 64.664 63.200 0.003 0.000 0.939 96 S HN 0.308 nan 8.310 nan 0.000 0.504 97 A N 2.131 124.935 122.820 -0.026 0.000 2.340 97 A HA 0.690 5.011 4.320 0.002 0.000 0.268 97 A C 0.591 178.141 177.584 -0.056 0.000 1.100 97 A CA -0.539 51.476 52.037 -0.036 0.000 0.803 97 A CB -0.065 18.915 19.000 -0.034 0.000 1.043 97 A HN 1.071 nan 8.150 nan 0.000 0.488 98 A N 0.363 123.145 122.820 -0.063 0.000 2.561 98 A HA 0.467 4.788 4.320 0.002 0.000 0.234 98 A C 1.582 179.110 177.584 -0.094 0.000 1.055 98 A CA 1.028 53.011 52.037 -0.090 0.000 0.756 98 A CB -0.559 18.392 19.000 -0.081 0.000 0.986 98 A HN 2.733 nan 8.150 nan 0.000 0.505 99 G N 0.686 109.411 108.800 -0.125 0.000 2.313 99 G HA2 -0.152 3.810 3.960 0.002 0.000 0.215 99 G HA3 -0.152 3.810 3.960 0.002 0.000 0.215 99 G C 0.702 175.535 174.900 -0.113 0.000 1.023 99 G CA 0.783 45.816 45.100 -0.112 0.000 0.626 99 G HN 2.080 nan 8.290 nan 0.000 0.503 100 T N -0.333 114.161 114.554 -0.099 0.000 2.849 100 T HA 0.687 5.038 4.350 0.002 0.000 0.284 100 T C 1.752 176.412 174.700 -0.066 0.000 1.004 100 T CA -0.003 62.055 62.100 -0.070 0.000 1.021 100 T CB 1.571 70.414 68.868 -0.041 0.000 1.013 100 T HN 0.292 nan 8.240 nan 0.000 0.527 101 I N 0.520 121.104 120.570 0.023 0.000 2.163 101 I HA -0.166 4.005 4.170 0.002 0.000 0.243 101 I C 3.069 179.279 176.117 0.155 0.000 1.085 101 I CA 1.455 62.849 61.300 0.156 0.000 1.347 101 I CB -0.324 37.813 38.000 0.228 0.000 1.044 101 I HN 0.665 nan 8.210 nan 0.000 0.408 102 R N 0.371 120.932 120.500 0.100 0.000 2.115 102 R HA -0.035 4.306 4.340 0.002 0.000 0.226 102 R C 2.375 178.694 176.300 0.031 0.000 1.100 102 R CA 1.135 57.293 56.100 0.096 0.000 0.980 102 R CB -0.501 29.847 30.300 0.080 0.000 0.875 102 R HN 0.444 nan 8.270 nan 0.000 0.445 103 G N 0.647 109.430 108.800 -0.028 0.000 2.421 103 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 103 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 103 G C 0.806 175.626 174.900 -0.133 0.000 1.143 103 G CA 0.635 45.697 45.100 -0.063 0.000 0.784 103 G HN 0.181 nan 8.290 nan 0.000 0.541 104 D N -0.555 119.683 120.400 -0.270 0.000 2.271 104 D HA 0.106 4.747 4.640 0.002 0.000 0.206 104 D C 1.210 177.179 176.300 -0.552 0.000 0.967 104 D CA 0.470 54.140 54.000 -0.551 0.000 0.867 104 D CB 0.134 40.339 40.800 -0.992 0.000 0.960 104 D HN 0.376 nan 8.370 nan 0.000 0.509 105 F N -0.245 119.718 119.950 0.022 0.000 2.834 105 F HA 0.332 4.863 4.527 0.006 0.000 0.332 105 F C 1.351 177.175 175.800 0.039 0.000 1.056 105 F CA -0.470 57.546 58.000 0.028 0.000 1.178 105 F CB 0.304 39.323 39.000 0.032 0.000 1.037 105 F HN -0.241 nan 8.300 nan 0.000 0.580 106 G N 0.013 108.934 108.800 0.202 0.000 2.412 106 G HA2 0.513 4.474 3.960 0.002 0.000 0.318 106 G HA3 0.513 4.474 3.960 0.002 0.000 0.318 106 G C 0.234 175.199 174.900 0.108 0.000 1.146 106 G CA -0.209 44.987 45.100 0.160 0.000 0.882 106 G HN -0.082 nan 8.290 nan 0.000 0.501 107 V N 0.410 120.391 119.914 0.111 0.000 3.090 107 V HA 0.205 4.326 4.120 0.002 0.000 0.237 107 V C 0.718 176.860 176.094 0.080 0.000 1.209 107 V CA 1.029 63.378 62.300 0.082 0.000 1.209 107 V CB 0.446 32.313 31.823 0.072 0.000 0.971 107 V HN 0.780 nan 8.190 nan 0.000 0.477 108 V N -3.589 116.392 119.914 0.112 0.000 3.078 108 V HA 0.827 4.948 4.120 0.002 0.000 0.311 108 V C 0.986 177.103 176.094 0.037 0.000 1.138 108 V CA -0.120 62.226 62.300 0.076 0.000 1.007 108 V CB 1.382 33.260 31.823 0.091 0.000 1.045 108 V HN 0.161 nan 8.190 nan 0.000 0.432 109 K N 1.333 121.716 120.400 -0.029 0.000 2.074 109 K HA -0.184 4.137 4.320 0.002 0.000 0.209 109 K C 1.447 177.949 176.600 -0.163 0.000 1.048 109 K CA 2.550 58.793 56.287 -0.073 0.000 0.926 109 K CB -1.351 31.089 32.500 -0.100 0.000 0.713 109 K HN 0.864 nan 8.250 nan 0.000 0.444 110 N N -0.648 117.868 118.700 -0.307 0.000 2.381 110 N HA 0.016 4.757 4.740 0.002 0.000 0.182 110 N C -0.341 174.638 175.510 -0.885 0.000 1.025 110 N CA 0.755 53.413 53.050 -0.653 0.000 0.888 110 N CB 0.018 37.990 38.487 -0.858 0.000 0.965 110 N HN 0.464 nan 8.380 nan 0.000 0.438 111 F N 0.668 120.574 119.950 -0.073 0.000 2.627 111 F HA 0.275 4.819 4.527 0.029 0.000 0.329 111 F C 0.542 176.377 175.800 0.057 0.000 1.378 111 F CA -1.092 56.911 58.000 0.005 0.000 1.134 111 F CB -0.166 38.842 39.000 0.012 0.000 1.229 111 F HN -0.059 nan 8.300 nan 0.000 0.537 112 N N 0.929 119.724 118.700 0.158 0.000 2.320 112 N HA 0.101 4.843 4.740 0.002 0.000 0.237 112 N C 1.007 176.624 175.510 0.178 0.000 1.129 112 N CA -0.080 53.061 53.050 0.151 0.000 0.854 112 N CB -0.044 38.501 38.487 0.096 0.000 1.083 112 N HN 0.439 nan 8.380 nan 0.000 0.504 113 I N -3.167 117.533 120.570 0.216 0.000 4.327 113 I HA -0.303 3.868 4.170 0.002 0.000 0.074 113 I C -0.050 176.168 176.117 0.168 0.000 0.569 113 I CA 1.004 62.419 61.300 0.192 0.000 1.123 113 I CB -1.486 36.619 38.000 0.175 0.000 1.000 113 I HN 0.267 nan 8.210 nan 0.000 0.171 114 V N 0.671 120.685 119.914 0.167 0.000 3.048 114 V HA 0.649 4.770 4.120 0.002 0.000 0.303 114 V C -1.083 175.111 176.094 0.166 0.000 1.214 114 V CA -0.451 61.934 62.300 0.140 0.000 0.984 114 V CB 2.245 34.143 31.823 0.124 0.000 1.054 114 V HN 0.423 nan 8.190 nan 0.000 0.430 115 H N 4.333 123.425 119.070 0.037 0.000 2.469 115 H HA 0.880 5.437 4.556 0.001 0.000 0.342 115 H C -0.422 174.917 175.328 0.019 0.000 1.115 115 H CA 0.346 56.431 56.048 0.062 0.000 1.204 115 H CB 1.884 31.692 29.762 0.076 0.000 1.492 115 H HN 1.056 nan 8.280 nan 0.000 0.499 116 A N 3.585 125.988 122.820 -0.694 0.000 2.371 116 A HA 0.479 4.800 4.320 0.002 0.000 0.311 116 A C -0.409 176.806 177.584 -0.616 0.000 1.068 116 A CA -0.794 50.937 52.037 -0.510 0.000 0.744 116 A CB 1.085 20.021 19.000 -0.107 0.000 1.239 116 A HN 0.795 nan 8.150 nan 0.000 0.435 117 S N 0.827 116.409 115.700 -0.196 0.000 2.573 117 S HA 0.042 4.514 4.470 0.002 0.000 0.297 117 S C 1.422 176.048 174.600 0.043 0.000 1.280 117 S CA 0.630 58.879 58.200 0.083 0.000 1.061 117 S CB 0.999 64.320 63.200 0.200 0.000 0.812 117 S HN 0.908 nan 8.310 nan 0.000 0.500 118 S N 1.394 117.151 115.700 0.094 0.000 2.470 118 S HA 0.173 4.645 4.470 0.002 0.000 0.222 118 S C 0.571 175.212 174.600 0.069 0.000 1.024 118 S CA 0.530 58.776 58.200 0.078 0.000 0.931 118 S CB -0.044 63.221 63.200 0.108 0.000 0.791 118 S HN 0.902 nan 8.310 nan 0.000 0.513 119 S N -1.224 114.522 115.700 0.077 0.000 2.643 119 S HA 0.750 5.222 4.470 0.002 0.000 0.270 119 S C 0.751 175.391 174.600 0.067 0.000 1.166 119 S CA -0.228 58.009 58.200 0.062 0.000 0.815 119 S CB 0.773 64.004 63.200 0.051 0.000 1.139 119 S HN 0.205 nan 8.310 nan 0.000 0.472 120 A N 0.836 123.688 122.820 0.053 0.000 1.883 120 A HA -0.100 4.222 4.320 0.002 0.000 0.217 120 A C 1.977 179.594 177.584 0.055 0.000 1.186 120 A CA 2.086 54.154 52.037 0.052 0.000 0.624 120 A CB -1.352 17.670 19.000 0.037 0.000 0.822 120 A HN 0.960 nan 8.150 nan 0.000 0.444 121 E N -0.353 119.874 120.200 0.045 0.000 2.058 121 E HA -0.250 4.101 4.350 0.002 0.000 0.194 121 E C 1.404 178.034 176.600 0.051 0.000 0.997 121 E CA 1.440 57.864 56.400 0.040 0.000 0.801 121 E CB -0.190 29.526 29.700 0.027 0.000 0.746 121 E HN 0.559 nan 8.360 nan 0.000 0.450 122 D N 0.025 120.463 120.400 0.063 0.000 2.149 122 D HA -0.169 4.473 4.640 0.002 0.000 0.198 122 D C 1.774 178.149 176.300 0.126 0.000 0.990 122 D CA 1.330 55.380 54.000 0.083 0.000 0.839 122 D CB -0.201 40.662 40.800 0.104 0.000 0.948 122 D HN 0.294 nan 8.370 nan 0.000 0.460 123 A N 1.078 123.980 122.820 0.136 0.000 1.897 123 A HA 0.040 4.361 4.320 0.002 0.000 0.215 123 A C 2.344 180.015 177.584 0.144 0.000 1.181 123 A CA 1.885 54.027 52.037 0.174 0.000 0.620 123 A CB -0.598 18.494 19.000 0.154 0.000 0.821 123 A HN 0.223 nan 8.150 nan 0.000 0.443 124 A N -0.081 122.798 122.820 0.099 0.000 1.908 124 A HA -0.200 4.121 4.320 0.002 0.000 0.218 124 A C 2.265 179.890 177.584 0.069 0.000 1.181 124 A CA 1.878 53.960 52.037 0.076 0.000 0.627 124 A CB -0.509 18.522 19.000 0.052 0.000 0.818 124 A HN 0.565 nan 8.150 nan 0.000 0.445 125 R N -0.239 120.297 120.500 0.060 0.000 2.066 125 R HA -0.146 4.195 4.340 0.002 0.000 0.232 125 R C 2.061 178.393 176.300 0.053 0.000 1.131 125 R CA 1.795 57.918 56.100 0.037 0.000 0.955 125 R CB -0.285 30.024 30.300 0.014 0.000 0.851 125 R HN 0.671 nan 8.270 nan 0.000 0.432 126 E N -0.281 119.982 120.200 0.105 0.000 2.072 126 E HA -0.185 4.166 4.350 0.002 0.000 0.191 126 E C 2.190 178.837 176.600 0.079 0.000 0.985 126 E CA 1.436 57.916 56.400 0.133 0.000 0.801 126 E CB -0.089 29.755 29.700 0.241 0.000 0.750 126 E HN 0.423 nan 8.360 nan 0.000 0.452 127 C N 0.776 120.174 119.300 0.164 0.000 2.413 127 C HA -0.116 4.346 4.460 0.002 0.000 0.276 127 C C 2.865 177.972 174.990 0.195 0.000 1.248 127 C CA 0.973 60.126 59.018 0.226 0.000 1.742 127 C CB -0.927 26.932 27.740 0.199 0.000 2.017 127 C HN 0.513 nan 8.230 nan 0.000 0.481 128 A N -0.288 122.598 122.820 0.110 0.000 1.970 128 A HA 0.028 4.349 4.320 0.002 0.000 0.216 128 A C 1.995 179.592 177.584 0.022 0.000 1.170 128 A CA 1.082 53.163 52.037 0.074 0.000 0.645 128 A CB -0.471 18.553 19.000 0.040 0.000 0.816 128 A HN 0.500 nan 8.150 nan 0.000 0.447 129 L N -1.672 119.531 121.223 -0.034 0.000 2.027 129 L HA -0.027 4.314 4.340 0.002 0.000 0.206 129 L C 1.981 178.663 176.870 -0.313 0.000 1.074 129 L CA 1.855 56.579 54.840 -0.193 0.000 0.745 129 L CB -0.572 41.329 42.059 -0.264 0.000 0.898 129 L HN 0.543 nan 8.230 nan 0.000 0.433 130 W N -1.604 119.523 121.300 -0.288 0.000 2.770 130 W HA 0.174 4.835 4.660 0.001 0.000 0.256 130 W C 0.227 176.473 176.519 -0.456 0.000 1.291 130 W CA -0.144 56.944 57.345 -0.428 0.000 1.396 130 W CB 0.025 29.048 29.460 -0.729 0.000 1.114 130 W HN -0.102 nan 8.180 nan 0.000 0.637 131 F N 0.088 120.090 119.950 0.087 0.000 2.565 131 F HA 0.328 4.857 4.527 0.003 0.000 0.313 131 F C 0.736 176.547 175.800 0.019 0.000 1.091 131 F CA -1.384 56.653 58.000 0.062 0.000 0.915 131 F CB 1.310 40.357 39.000 0.078 0.000 1.208 131 F HN -0.458 nan 8.300 nan 0.000 0.453 132 T N -0.430 114.258 114.554 0.222 0.000 2.882 132 T HA 0.280 4.631 4.350 0.002 0.000 0.287 132 T C -2.115 172.655 174.700 0.116 0.000 1.014 132 T CA -1.785 60.386 62.100 0.118 0.000 1.049 132 T CB 1.453 70.364 68.868 0.071 0.000 1.001 132 T HN 0.262 nan 8.240 nan 0.000 0.525 133 P HA -0.061 nan 4.420 nan 0.000 0.218 133 P C 1.139 178.465 177.300 0.043 0.000 1.148 133 P CA 0.926 64.056 63.100 0.050 0.000 0.822 133 P CB 0.001 31.721 31.700 0.034 0.000 0.784 134 E N -0.447 119.780 120.200 0.046 0.000 2.267 134 E HA -0.179 4.172 4.350 0.002 0.000 0.197 134 E C 1.709 178.334 176.600 0.042 0.000 0.998 134 E CA 1.048 57.471 56.400 0.038 0.000 0.830 134 E CB -0.681 29.040 29.700 0.036 0.000 0.751 134 E HN 0.457 nan 8.360 nan 0.000 0.491 135 Q N -0.293 119.548 119.800 0.069 0.000 2.360 135 Q HA 0.176 4.518 4.340 0.002 0.000 0.202 135 Q C -0.282 175.695 176.000 -0.038 0.000 0.915 135 Q CA -0.099 55.748 55.803 0.073 0.000 0.943 135 Q CB 0.377 29.261 28.738 0.245 0.000 1.064 135 Q HN 0.237 nan 8.270 nan 0.000 0.511 136 L N 1.156 122.352 121.223 -0.046 0.000 2.290 136 L HA 0.284 4.625 4.340 0.002 0.000 0.284 136 L C -0.376 176.476 176.870 -0.029 0.000 1.078 136 L CA -0.679 54.111 54.840 -0.084 0.000 0.815 136 L CB 1.020 43.051 42.059 -0.046 0.000 1.162 136 L HN -0.159 nan 8.230 nan 0.000 0.435 137 V N 2.351 122.254 119.914 -0.018 0.000 2.370 137 V HA 0.255 4.376 4.120 0.002 0.000 0.279 137 V C 0.323 176.531 176.094 0.189 0.000 1.029 137 V CA -0.421 61.909 62.300 0.050 0.000 0.870 137 V CB 1.585 33.391 31.823 -0.029 0.000 0.984 137 V HN 0.746 nan 8.190 nan 0.000 0.451 138 T N 6.608 121.262 114.554 0.168 0.000 2.743 138 T HA 0.529 4.881 4.350 0.002 0.000 0.293 138 T C -0.564 174.330 174.700 0.324 0.000 0.945 138 T CA -0.198 62.017 62.100 0.191 0.000 1.030 138 T CB 0.323 69.251 68.868 0.099 0.000 0.912 138 T HN 0.801 nan 8.240 nan 0.000 0.483 139 W N 1.773 123.070 121.300 -0.006 0.000 3.005 139 W HA 0.647 5.309 4.660 0.002 0.000 0.343 139 W C -1.716 174.809 176.519 0.010 0.000 1.243 139 W CA -1.231 56.115 57.345 0.001 0.000 1.186 139 W CB 1.036 30.494 29.460 -0.003 0.000 1.453 139 W HN 0.514 nan 8.180 nan 0.000 0.575 140 E N 1.535 121.766 120.200 0.052 0.000 2.218 140 E HA 0.398 4.749 4.350 0.002 0.000 0.263 140 E C -0.703 175.821 176.600 -0.126 0.000 0.879 140 E CA -0.824 55.482 56.400 -0.157 0.000 0.762 140 E CB 1.900 31.570 29.700 -0.049 0.000 1.166 140 E HN 0.343 nan 8.360 nan 0.000 0.415 141 R N 2.299 122.584 120.500 -0.359 0.000 2.267 141 R HA 0.145 4.486 4.340 0.002 0.000 0.319 141 R C 0.858 177.129 176.300 -0.049 0.000 1.067 141 R CA -0.034 55.955 56.100 -0.186 0.000 0.936 141 R CB 0.819 30.931 30.300 -0.314 0.000 1.006 141 R HN 0.537 nan 8.270 nan 0.000 0.452 142 S N 1.455 117.185 115.700 0.051 0.000 2.419 142 S HA -0.128 4.344 4.470 0.002 0.000 0.235 142 S C 1.588 176.242 174.600 0.090 0.000 1.019 142 S CA 0.899 59.136 58.200 0.063 0.000 0.982 142 S CB 0.117 63.370 63.200 0.088 0.000 0.789 142 S HN 0.491 nan 8.310 nan 0.000 0.490 143 V N 1.444 121.415 119.914 0.095 0.000 3.608 143 V HA 0.167 4.288 4.120 0.002 0.000 0.269 143 V C 2.018 178.182 176.094 0.117 0.000 1.245 143 V CA 0.860 63.264 62.300 0.174 0.000 1.138 143 V CB -0.601 31.293 31.823 0.118 0.000 0.841 143 V HN 0.508 nan 8.190 nan 0.000 0.451 144 G N 0.611 109.380 108.800 -0.052 0.000 2.469 144 G HA2 -0.236 3.726 3.960 0.002 0.000 0.220 144 G HA3 -0.236 3.726 3.960 0.002 0.000 0.220 144 G C 1.466 176.189 174.900 -0.296 0.000 1.136 144 G CA 0.845 45.806 45.100 -0.232 0.000 0.759 144 G HN 0.654 nan 8.290 nan 0.000 0.562 145 G N -0.839 107.817 108.800 -0.240 0.000 2.679 145 G HA2 -0.014 3.947 3.960 0.002 0.000 0.212 145 G HA3 -0.014 3.947 3.960 0.002 0.000 0.212 145 G C 1.187 175.819 174.900 -0.447 0.000 1.137 145 G CA 0.100 44.987 45.100 -0.355 0.000 0.787 145 G HN 0.535 nan 8.290 nan 0.000 0.534 146 W N -0.217 121.013 121.300 -0.117 0.000 3.290 146 W HA 0.411 5.072 4.660 0.002 0.000 0.287 146 W C 1.864 178.332 176.519 -0.084 0.000 1.288 146 W CA -0.590 56.709 57.345 -0.078 0.000 1.725 146 W CB 0.172 29.599 29.460 -0.054 0.000 1.103 146 W HN 0.111 nan 8.180 nan 0.000 0.670 147 I N -1.703 118.857 120.570 -0.017 0.000 3.300 147 I HA 0.119 4.290 4.170 0.002 0.000 0.279 147 I C 0.185 176.316 176.117 0.023 0.000 1.172 147 I CA 0.526 61.804 61.300 -0.037 0.000 1.431 147 I CB 0.049 37.963 38.000 -0.143 0.000 1.240 147 I HN -0.143 nan 8.210 nan 0.000 0.453 148 Y N 0.000 120.302 120.300 0.004 0.000 2.660 148 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 148 Y CA 0.000 58.089 58.100 -0.018 0.000 1.940 148 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 148 Y HN 0.000 nan 8.280 nan 0.000 0.758