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 3ota_1_Q DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILER 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.591 177.584 0.012 0.000 1.274 0 A CA 0.000 52.045 52.037 0.014 0.000 0.836 0 A CB 0.000 19.013 19.000 0.021 0.000 0.831 3 V N 3.697 123.620 119.914 0.016 0.000 3.125 3 V HA 0.658 4.778 4.120 -0.000 0.000 0.249 3 V C 0.538 176.638 176.094 0.010 0.000 1.113 3 V CA 1.483 63.789 62.300 0.012 0.000 1.106 3 V CB 0.826 32.656 31.823 0.012 0.000 0.768 3 V HN 0.835 nan 8.190 nan 0.000 0.468 4 G N 0.321 109.129 108.800 0.013 0.000 2.742 4 G HA2 0.578 4.538 3.960 -0.000 0.000 0.296 4 G HA3 0.578 4.538 3.960 -0.000 0.000 0.296 4 G C -2.284 172.621 174.900 0.007 0.000 1.436 4 G CA -0.319 44.786 45.100 0.008 0.000 0.928 4 G HN 0.512 nan 8.290 nan 0.000 0.520 5 L N 1.012 122.234 121.223 -0.002 0.000 2.410 5 L HA 0.944 5.284 4.340 -0.000 0.000 0.270 5 L C -0.032 176.827 176.870 -0.018 0.000 0.983 5 L CA -0.276 54.560 54.840 -0.007 0.000 0.822 5 L CB 2.172 44.227 42.059 -0.007 0.000 1.285 5 L HN 1.019 nan 8.230 nan 0.000 0.409 6 G N 1.398 110.182 108.800 -0.026 0.000 2.682 6 G HA2 0.619 4.579 3.960 -0.000 0.000 0.300 6 G HA3 0.619 4.579 3.960 -0.000 0.000 0.300 6 G C -1.552 173.323 174.900 -0.041 0.000 1.391 6 G CA -0.411 44.663 45.100 -0.043 0.000 0.990 6 G HN 0.663 nan 8.290 nan 0.000 0.501 7 T N -0.205 114.326 114.554 -0.039 0.000 2.900 7 T HA 0.650 5.000 4.350 -0.000 0.000 0.303 7 T C -2.002 172.683 174.700 -0.025 0.000 1.142 7 T CA -0.447 61.636 62.100 -0.029 0.000 1.007 7 T CB 2.297 71.154 68.868 -0.018 0.000 1.156 7 T HN 0.635 nan 8.240 nan 0.000 0.490 8 D N 1.496 121.890 120.400 -0.010 0.000 2.803 8 D HA 0.540 5.180 4.640 -0.000 0.000 0.218 8 D C -1.539 174.792 176.300 0.052 0.000 1.245 8 D CA -0.466 53.543 54.000 0.016 0.000 0.821 8 D CB 1.608 42.407 40.800 -0.002 0.000 1.626 8 D HN 0.574 nan 8.370 nan 0.000 0.487 9 I N 1.994 122.612 120.570 0.080 0.000 2.509 9 I HA 0.845 5.014 4.170 -0.000 0.000 0.293 9 I C -1.501 174.733 176.117 0.194 0.000 1.020 9 I CA -0.584 60.783 61.300 0.112 0.000 1.088 9 I CB 1.457 39.483 38.000 0.044 0.000 1.267 9 I HN 0.521 nan 8.210 nan 0.000 0.430 10 A N 5.978 128.947 122.820 0.248 0.000 2.371 10 A HA 0.454 4.774 4.320 -0.000 0.000 0.311 10 A C -0.917 176.825 177.584 0.264 0.000 1.068 10 A CA -0.595 51.598 52.037 0.261 0.000 0.744 10 A CB 1.294 20.466 19.000 0.288 0.000 1.239 10 A HN 0.774 nan 8.150 nan 0.000 0.435 11 E N 2.733 123.050 120.200 0.196 0.000 2.180 11 E HA 0.303 4.653 4.350 -0.000 0.000 0.283 11 E C 0.306 176.890 176.600 -0.026 0.000 1.061 11 E CA -0.366 56.069 56.400 0.057 0.000 0.861 11 E CB 0.364 30.099 29.700 0.057 0.000 1.056 11 E HN 0.622 nan 8.360 nan 0.000 0.407 12 I N 4.021 124.550 120.570 -0.068 0.000 2.226 12 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 12 I C 2.318 178.419 176.117 -0.028 0.000 1.100 12 I CA 1.145 62.429 61.300 -0.026 0.000 1.374 12 I CB -0.218 37.762 38.000 -0.032 0.000 1.057 12 I HN 0.700 nan 8.210 nan 0.000 0.413 13 E N 1.313 121.486 120.200 -0.046 0.000 2.160 13 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 13 E C 2.319 178.895 176.600 -0.040 0.000 0.991 13 E CA 1.133 57.516 56.400 -0.028 0.000 0.810 13 E CB 0.088 29.777 29.700 -0.018 0.000 0.742 13 E HN 0.429 nan 8.360 nan 0.000 0.466 14 R N -0.189 120.278 120.500 -0.055 0.000 2.092 14 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 14 R C 2.443 178.673 176.300 -0.118 0.000 1.119 14 R CA 1.199 57.248 56.100 -0.085 0.000 0.970 14 R CB -0.101 30.149 30.300 -0.083 0.000 0.864 14 R HN 0.114 nan 8.270 nan 0.000 0.440 15 V N 1.362 121.231 119.914 -0.075 0.000 2.358 15 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 15 V C 1.970 178.092 176.094 0.046 0.000 1.047 15 V CA 1.761 64.057 62.300 -0.006 0.000 1.035 15 V CB -0.426 31.431 31.823 0.056 0.000 0.658 15 V HN 0.327 nan 8.190 nan 0.000 0.452 16 E N 0.086 120.305 120.200 0.031 0.000 2.085 16 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 16 E C 2.303 178.907 176.600 0.006 0.000 0.994 16 E CA 1.303 57.728 56.400 0.041 0.000 0.801 16 E CB -0.164 29.550 29.700 0.024 0.000 0.743 16 E HN 0.560 nan 8.360 nan 0.000 0.453 17 K N 0.337 120.713 120.400 -0.039 0.000 2.097 17 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 17 K C 2.181 178.720 176.600 -0.103 0.000 1.049 17 K CA 0.991 57.241 56.287 -0.061 0.000 0.933 17 K CB -0.096 32.360 32.500 -0.073 0.000 0.717 17 K HN 0.053 nan 8.250 nan 0.000 0.442 18 A N 1.372 124.076 122.820 -0.193 0.000 1.902 18 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 18 A C 2.092 179.582 177.584 -0.158 0.000 1.181 18 A CA 1.202 53.019 52.037 -0.367 0.000 0.623 18 A CB -0.554 17.866 19.000 -0.968 0.000 0.818 18 A HN 0.153 nan 8.150 nan 0.000 0.443 19 L N -0.919 120.327 121.223 0.039 0.000 2.093 19 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 19 L C 3.031 179.957 176.870 0.094 0.000 1.085 19 L CA 0.953 55.900 54.840 0.178 0.000 0.755 19 L CB -0.454 41.752 42.059 0.246 0.000 0.904 19 L HN 0.436 nan 8.230 nan 0.000 0.435 20 A N -0.128 122.717 122.820 0.042 0.000 2.015 20 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 20 A C 2.358 179.949 177.584 0.010 0.000 1.163 20 A CA 1.239 53.290 52.037 0.023 0.000 0.646 20 A CB -0.308 18.696 19.000 0.006 0.000 0.806 20 A HN 0.340 nan 8.150 nan 0.000 0.448 21 R N -1.237 119.257 120.500 -0.010 0.000 2.064 21 R HA 0.100 4.440 4.340 -0.000 0.000 0.221 21 R C 1.583 177.886 176.300 0.005 0.000 1.136 21 R CA 1.459 57.549 56.100 -0.017 0.000 0.980 21 R CB -0.084 30.184 30.300 -0.053 0.000 0.876 21 R HN 0.417 nan 8.270 nan 0.000 0.437 22 S N -0.754 114.957 115.700 0.018 0.000 2.578 22 S HA 0.226 4.696 4.470 -0.000 0.000 0.228 22 S C 0.805 175.477 174.600 0.121 0.000 1.022 22 S CA 0.191 58.425 58.200 0.058 0.000 0.967 22 S CB 1.310 64.537 63.200 0.046 0.000 0.914 22 S HN 0.619 nan 8.310 nan 0.000 0.515 23 G N 3.047 111.936 108.800 0.149 0.000 2.672 23 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.324 23 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.324 23 G C 0.723 175.749 174.900 0.211 0.000 1.286 23 G CA 0.836 46.047 45.100 0.184 0.000 1.004 23 G HN 0.356 nan 8.290 nan 0.000 0.548 24 E N 1.040 121.347 120.200 0.179 0.000 2.130 24 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 24 E C 2.519 179.188 176.600 0.115 0.000 0.998 24 E CA 1.493 57.992 56.400 0.166 0.000 0.806 24 E CB -0.375 29.417 29.700 0.154 0.000 0.738 24 E HN 0.493 nan 8.360 nan 0.000 0.459 25 N N 0.248 119.021 118.700 0.122 0.000 2.149 25 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 25 N C 1.656 177.255 175.510 0.148 0.000 1.019 25 N CA 0.771 53.890 53.050 0.115 0.000 0.857 25 N CB -0.470 38.080 38.487 0.105 0.000 0.997 25 N HN 0.173 nan 8.380 nan 0.000 0.426 26 F N 1.529 121.480 119.950 0.002 0.000 2.149 26 F HA 0.167 4.694 4.527 -0.000 0.000 0.294 26 F C 2.205 177.957 175.800 -0.079 0.000 1.095 26 F CA 0.936 58.917 58.000 -0.033 0.000 1.276 26 F CB -0.721 38.256 39.000 -0.038 0.000 1.023 26 F HN -0.001 nan 8.300 nan 0.000 0.480 27 A N 0.931 123.577 122.820 -0.290 0.000 1.908 27 A HA -0.199 4.120 4.320 -0.000 0.000 0.218 27 A C 2.343 179.673 177.584 -0.422 0.000 1.181 27 A CA 1.780 53.468 52.037 -0.582 0.000 0.627 27 A CB -0.767 17.890 19.000 -0.573 0.000 0.818 27 A HN 0.472 nan 8.150 nan 0.000 0.445 28 R N -0.938 119.459 120.500 -0.172 0.000 2.235 28 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 28 R C 2.242 178.605 176.300 0.104 0.000 1.059 28 R CA 0.830 56.909 56.100 -0.035 0.000 0.997 28 R CB -0.168 30.158 30.300 0.044 0.000 0.884 28 R HN 0.508 nan 8.270 nan 0.000 0.462 29 R N 0.131 120.621 120.500 -0.017 0.000 2.092 29 R HA -0.019 4.320 4.340 -0.000 0.000 0.231 29 R C 1.832 178.116 176.300 -0.027 0.000 1.119 29 R CA 0.920 57.017 56.100 -0.005 0.000 0.970 29 R CB 0.016 30.312 30.300 -0.006 0.000 0.864 29 R HN 0.121 nan 8.270 nan 0.000 0.440 30 I N 0.537 120.958 120.570 -0.248 0.000 2.585 30 I HA 0.036 4.206 4.170 -0.000 0.000 0.254 30 I C 1.004 177.090 176.117 -0.052 0.000 1.129 30 I CA 0.759 61.825 61.300 -0.390 0.000 1.455 30 I CB -0.475 37.151 38.000 -0.625 0.000 1.111 30 I HN 0.013 nan 8.210 nan 0.000 0.433 31 L N 1.198 122.355 121.223 -0.109 0.000 2.325 31 L HA 0.312 4.652 4.340 -0.000 0.000 0.278 31 L C 0.721 177.445 176.870 -0.242 0.000 1.023 31 L CA -0.578 54.187 54.840 -0.125 0.000 0.811 31 L CB 1.566 43.485 42.059 -0.234 0.000 1.249 31 L HN 0.144 nan 8.230 nan 0.000 0.431 32 T N -3.033 111.364 114.554 -0.261 0.000 2.813 32 T HA 0.043 4.393 4.350 -0.000 0.000 0.297 32 T C 0.757 175.307 174.700 -0.251 0.000 1.036 32 T CA -0.633 61.220 62.100 -0.412 0.000 1.044 32 T CB 0.933 69.671 68.868 -0.217 0.000 0.993 32 T HN 0.517 nan 8.240 nan 0.000 0.535 33 D N 0.452 120.723 120.400 -0.216 0.000 2.158 33 D HA -0.112 4.527 4.640 -0.000 0.000 0.197 33 D C 2.204 178.464 176.300 -0.066 0.000 0.995 33 D CA 1.488 55.425 54.000 -0.106 0.000 0.846 33 D CB -0.488 40.275 40.800 -0.062 0.000 0.941 33 D HN 0.607 nan 8.370 nan 0.000 0.456 34 S N -0.049 115.616 115.700 -0.058 0.000 2.368 34 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 34 S C 1.726 176.324 174.600 -0.004 0.000 1.029 34 S CA 1.059 59.247 58.200 -0.020 0.000 0.988 34 S CB -0.021 63.172 63.200 -0.010 0.000 0.838 34 S HN 0.241 nan 8.310 nan 0.000 0.462 35 E N 0.259 120.453 120.200 -0.010 0.000 2.150 35 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 35 E C 1.876 178.481 176.600 0.007 0.000 0.985 35 E CA 0.651 57.080 56.400 0.048 0.000 0.814 35 E CB -0.138 29.597 29.700 0.059 0.000 0.752 35 E HN 0.298 nan 8.360 nan 0.000 0.466 36 L N 1.603 122.764 121.223 -0.102 0.000 2.127 36 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 36 L C 2.091 178.785 176.870 -0.293 0.000 1.089 36 L CA 1.643 56.329 54.840 -0.256 0.000 0.757 36 L CB -0.659 41.243 42.059 -0.262 0.000 0.899 36 L HN 0.097 nan 8.230 nan 0.000 0.434 37 E N -0.740 119.407 120.200 -0.089 0.000 2.051 37 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 37 E C 2.102 178.681 176.600 -0.035 0.000 0.991 37 E CA 1.090 57.485 56.400 -0.007 0.000 0.799 37 E CB -0.176 29.540 29.700 0.027 0.000 0.748 37 E HN 0.609 nan 8.360 nan 0.000 0.449 38 Q N -0.410 119.378 119.800 -0.019 0.000 2.084 38 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 38 Q C 2.147 177.926 176.000 -0.368 0.000 0.978 38 Q CA 1.055 56.838 55.803 -0.033 0.000 0.844 38 Q CB -0.267 28.596 28.738 0.210 0.000 0.898 38 Q HN 0.207 nan 8.270 nan 0.000 0.426 39 F N 0.937 120.449 119.950 -0.729 0.000 2.065 39 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 39 F C 1.889 177.365 175.800 -0.540 0.000 1.112 39 F CA 2.113 59.462 58.000 -1.084 0.000 1.212 39 F CB -0.471 38.113 39.000 -0.693 0.000 0.975 39 F HN 0.174 nan 8.300 nan 0.000 0.476 40 H N -0.787 118.078 119.070 -0.342 0.000 2.422 40 H HA -0.047 4.509 4.556 -0.000 0.000 0.298 40 H C 2.211 177.349 175.328 -0.316 0.000 1.098 40 H CA 0.615 56.460 56.048 -0.337 0.000 1.315 40 H CB -0.205 29.488 29.762 -0.115 0.000 1.382 40 H HN 0.394 nan 8.280 nan 0.000 0.523 41 A N 0.489 123.218 122.820 -0.151 0.000 2.119 41 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 41 A C 1.410 178.892 177.584 -0.170 0.000 1.152 41 A CA 0.145 52.108 52.037 -0.123 0.000 0.708 41 A CB -0.003 18.955 19.000 -0.069 0.000 0.805 41 A HN 0.250 nan 8.150 nan 0.000 0.460 42 S N -0.376 115.146 115.700 -0.297 0.000 2.572 42 S HA 0.184 4.654 4.470 -0.000 0.000 0.279 42 S C 0.760 175.243 174.600 -0.195 0.000 1.341 42 S CA -0.142 57.915 58.200 -0.239 0.000 1.043 42 S CB 0.493 63.482 63.200 -0.352 0.000 0.887 42 S HN 0.440 nan 8.310 nan 0.000 0.516 43 K N 2.199 122.536 120.400 -0.104 0.000 2.358 43 K HA 0.171 4.491 4.320 -0.000 0.000 0.197 43 K C 0.067 176.632 176.600 -0.058 0.000 1.025 43 K CA 0.179 56.416 56.287 -0.083 0.000 1.104 43 K CB 0.362 32.831 32.500 -0.052 0.000 0.855 43 K HN 0.592 nan 8.250 nan 0.000 0.531 44 Q N 0.536 120.313 119.800 -0.039 0.000 2.928 44 Q HA 0.154 4.494 4.340 -0.000 0.000 0.353 44 Q C 0.120 176.146 176.000 0.044 0.000 0.870 44 Q CA -0.119 55.689 55.803 0.009 0.000 0.963 44 Q CB 1.192 29.954 28.738 0.041 0.000 1.419 44 Q HN 0.168 nan 8.270 nan 0.000 0.396 45 Q N -0.134 119.639 119.800 -0.045 0.000 2.124 45 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 45 Q C 1.934 178.092 176.000 0.263 0.000 0.977 45 Q CA 1.567 57.335 55.803 -0.059 0.000 0.850 45 Q CB 0.091 28.565 28.738 -0.440 0.000 0.901 45 Q HN 0.668 nan 8.270 nan 0.000 0.429 46 G N 0.980 109.890 108.800 0.183 0.000 2.418 46 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 46 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 46 G C 1.345 176.358 174.900 0.188 0.000 1.158 46 G CA 0.512 45.729 45.100 0.195 0.000 0.771 46 G HN 0.212 nan 8.290 nan 0.000 0.545 47 R N -0.779 119.816 120.500 0.158 0.000 2.075 47 R HA 0.050 4.390 4.340 -0.000 0.000 0.232 47 R C 2.324 178.741 176.300 0.194 0.000 1.126 47 R CA 1.038 57.219 56.100 0.135 0.000 0.963 47 R CB -0.662 29.691 30.300 0.088 0.000 0.858 47 R HN 0.413 nan 8.270 nan 0.000 0.435 48 F N 1.654 121.668 119.950 0.106 0.000 2.065 48 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 48 F C 2.123 178.021 175.800 0.163 0.000 1.112 48 F CA 1.388 59.473 58.000 0.142 0.000 1.212 48 F CB -0.164 38.942 39.000 0.177 0.000 0.975 48 F HN -0.046 nan 8.300 nan 0.000 0.476 49 L N 0.579 122.130 121.223 0.546 0.000 2.093 49 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 49 L C 2.430 179.398 176.870 0.164 0.000 1.085 49 L CA 1.863 56.888 54.840 0.307 0.000 0.755 49 L CB -1.298 40.876 42.059 0.191 0.000 0.904 49 L HN 0.184 nan 8.230 nan 0.000 0.435 50 A N -0.641 122.274 122.820 0.159 0.000 1.902 50 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 50 A C 2.348 180.023 177.584 0.152 0.000 1.181 50 A CA 1.932 54.054 52.037 0.141 0.000 0.623 50 A CB -0.476 18.588 19.000 0.107 0.000 0.818 50 A HN 0.483 nan 8.150 nan 0.000 0.443 51 K N -0.899 119.549 120.400 0.080 0.000 2.057 51 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 51 K C 2.289 178.895 176.600 0.010 0.000 1.049 51 K CA 1.178 57.483 56.287 0.029 0.000 0.931 51 K CB -0.150 32.325 32.500 -0.042 0.000 0.714 51 K HN 0.249 nan 8.250 nan 0.000 0.440 52 R N 0.210 120.700 120.500 -0.017 0.000 2.075 52 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 52 R C 2.152 178.483 176.300 0.051 0.000 1.126 52 R CA 1.069 57.160 56.100 -0.015 0.000 0.963 52 R CB -0.853 29.435 30.300 -0.020 0.000 0.858 52 R HN 0.221 nan 8.270 nan 0.000 0.435 53 F N 1.689 121.607 119.950 -0.054 0.000 2.069 53 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 53 F C 2.352 178.184 175.800 0.053 0.000 1.113 53 F CA 1.772 59.754 58.000 -0.029 0.000 1.214 53 F CB -0.397 38.581 39.000 -0.036 0.000 0.978 53 F HN 0.069 nan 8.300 nan 0.000 0.474 54 A N 0.259 123.190 122.820 0.186 0.000 1.883 54 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 54 A C 2.402 179.961 177.584 -0.042 0.000 1.186 54 A CA 2.003 54.087 52.037 0.079 0.000 0.624 54 A CB -1.637 17.434 19.000 0.119 0.000 0.822 54 A HN 0.528 nan 8.150 nan 0.000 0.444 55 A N -0.194 122.600 122.820 -0.043 0.000 1.883 55 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 55 A C 2.134 179.600 177.584 -0.198 0.000 1.186 55 A CA 1.925 53.906 52.037 -0.094 0.000 0.624 55 A CB -0.446 18.509 19.000 -0.074 0.000 0.822 55 A HN 0.568 nan 8.150 nan 0.000 0.444 56 K N -0.507 119.768 120.400 -0.209 0.000 2.103 56 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 56 K C 1.949 178.214 176.600 -0.559 0.000 1.052 56 K CA 1.245 57.280 56.287 -0.420 0.000 0.945 56 K CB -0.149 32.315 32.500 -0.061 0.000 0.722 56 K HN 0.575 nan 8.250 nan 0.000 0.443 57 E N 0.843 120.827 120.200 -0.361 0.000 2.077 57 E HA -0.169 4.180 4.350 -0.000 0.000 0.193 57 E C 2.122 178.547 176.600 -0.291 0.000 0.989 57 E CA 1.010 57.197 56.400 -0.356 0.000 0.800 57 E CB -0.090 29.428 29.700 -0.304 0.000 0.746 57 E HN 0.299 nan 8.360 nan 0.000 0.452 58 A N 1.713 124.395 122.820 -0.230 0.000 1.902 58 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 58 A C 2.428 179.884 177.584 -0.215 0.000 1.181 58 A CA 1.817 53.752 52.037 -0.169 0.000 0.623 58 A CB -0.597 18.336 19.000 -0.112 0.000 0.818 58 A HN 0.289 nan 8.150 nan 0.000 0.443 59 A N 0.275 122.887 122.820 -0.347 0.000 1.902 59 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 59 A C 2.527 179.915 177.584 -0.326 0.000 1.181 59 A CA 2.411 54.229 52.037 -0.365 0.000 0.623 59 A CB -0.999 17.645 19.000 -0.593 0.000 0.818 59 A HN 1.060 nan 8.150 nan 0.000 0.443 60 S N -0.160 115.230 115.700 -0.517 0.000 2.402 60 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 60 S C 1.810 176.348 174.600 -0.103 0.000 1.021 60 S CA 1.458 59.533 58.200 -0.207 0.000 0.974 60 S CB -0.324 62.704 63.200 -0.286 0.000 0.800 60 S HN 0.609 nan 8.310 nan 0.000 0.484 61 K N 1.452 121.772 120.400 -0.134 0.000 2.103 61 K HA 0.192 4.512 4.320 -0.000 0.000 0.204 61 K C 2.526 179.099 176.600 -0.045 0.000 1.052 61 K CA 1.003 57.244 56.287 -0.077 0.000 0.945 61 K CB -0.489 31.964 32.500 -0.077 0.000 0.722 61 K HN 0.484 nan 8.250 nan 0.000 0.443 62 A N 1.252 124.044 122.820 -0.046 0.000 2.019 62 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 62 A C 1.994 179.582 177.584 0.007 0.000 1.164 62 A CA 1.171 53.199 52.037 -0.016 0.000 0.644 62 A CB -0.480 18.513 19.000 -0.011 0.000 0.805 62 A HN 0.183 nan 8.150 nan 0.000 0.449 63 L N -1.776 119.461 121.223 0.023 0.000 2.395 63 L HA 0.095 4.435 4.340 -0.000 0.000 0.218 63 L C 1.824 178.704 176.870 0.016 0.000 1.130 63 L CA 0.751 55.615 54.840 0.039 0.000 0.826 63 L CB -0.102 42.011 42.059 0.089 0.000 0.941 63 L HN 0.612 nan 8.230 nan 0.000 0.451 64 G N -0.636 108.165 108.800 0.002 0.000 2.157 64 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.239 64 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.239 64 G C 0.825 175.719 174.900 -0.009 0.000 0.982 64 G CA 0.667 45.764 45.100 -0.006 0.000 0.650 64 G HN 0.363 nan 8.290 nan 0.000 0.527 65 T N -2.245 112.304 114.554 -0.008 0.000 3.000 65 T HA 0.523 4.872 4.350 -0.000 0.000 0.248 65 T C 2.195 176.876 174.700 -0.032 0.000 1.034 65 T CA 1.463 63.554 62.100 -0.014 0.000 1.060 65 T CB 0.672 69.536 68.868 -0.006 0.000 0.983 65 T HN 2.274 nan 8.240 nan 0.000 0.482 66 G N 2.315 111.087 108.800 -0.047 0.000 2.645 66 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.246 66 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.246 66 G C -0.370 174.463 174.900 -0.112 0.000 1.322 66 G CA -0.312 44.734 45.100 -0.090 0.000 0.898 66 G HN 0.511 nan 8.290 nan 0.000 0.573 67 I N 2.294 122.755 120.570 -0.181 0.000 2.243 67 I HA 0.573 4.743 4.170 -0.000 0.000 0.297 67 I C 1.043 177.092 176.117 -0.114 0.000 1.161 67 I CA 1.026 62.191 61.300 -0.225 0.000 1.298 67 I CB -1.049 36.684 38.000 -0.444 0.000 1.475 67 I HN 1.469 nan 8.210 nan 0.000 0.561 68 A N 4.988 127.764 122.820 -0.074 0.000 2.456 68 A HA 0.521 4.841 4.320 -0.000 0.000 0.294 68 A C -0.209 177.354 177.584 -0.036 0.000 1.057 68 A CA -0.455 51.555 52.037 -0.044 0.000 0.623 68 A CB 0.879 19.860 19.000 -0.033 0.000 1.338 68 A HN 0.336 nan 8.150 nan 0.000 0.464 69 Q N -1.190 118.594 119.800 -0.026 0.000 2.481 69 Q HA -0.230 4.110 4.340 -0.000 0.000 0.272 69 Q C 1.133 177.115 176.000 -0.030 0.000 1.157 69 Q CA 2.442 58.230 55.803 -0.024 0.000 0.935 69 Q CB -2.115 26.610 28.738 -0.021 0.000 1.338 69 Q HN 2.833 nan 8.270 nan 0.000 0.494 70 G N -2.250 106.530 108.800 -0.033 0.000 2.199 70 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 70 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 70 G C 0.189 175.055 174.900 -0.056 0.000 0.982 70 G CA 0.118 45.194 45.100 -0.040 0.000 0.632 70 G HN 0.410 nan 8.290 nan 0.000 0.529 71 V N 2.668 122.548 119.914 -0.058 0.000 2.408 71 V HA 0.602 4.722 4.120 -0.000 0.000 0.267 71 V C 0.946 176.996 176.094 -0.073 0.000 1.047 71 V CA 0.493 62.750 62.300 -0.072 0.000 0.937 71 V CB 0.915 32.723 31.823 -0.026 0.000 0.999 71 V HN 0.768 nan 8.190 nan 0.000 0.472 72 T N 1.086 115.592 114.554 -0.081 0.000 2.942 72 T HA 0.520 4.870 4.350 -0.000 0.000 0.289 72 T C 0.752 175.477 174.700 0.042 0.000 1.044 72 T CA -0.528 61.536 62.100 -0.060 0.000 1.023 72 T CB 1.140 69.976 68.868 -0.053 0.000 1.123 72 T HN 0.154 nan 8.240 nan 0.000 0.512 73 F N 0.276 120.302 119.950 0.125 0.000 2.192 73 F HA -0.061 4.466 4.527 -0.000 0.000 0.301 73 F C 2.512 178.503 175.800 0.320 0.000 1.079 73 F CA 1.666 59.807 58.000 0.236 0.000 1.303 73 F CB -0.805 38.267 39.000 0.121 0.000 1.024 73 F HN 0.770 nan 8.300 nan 0.000 0.494 74 H N -1.358 117.840 119.070 0.213 0.000 2.559 74 H HA -0.084 4.472 4.556 -0.000 0.000 0.273 74 H C 0.928 176.245 175.328 -0.017 0.000 1.000 74 H CA 0.349 56.452 56.048 0.092 0.000 1.195 74 H CB -0.007 29.786 29.762 0.050 0.000 1.368 74 H HN 0.183 nan 8.280 nan 0.000 0.592 75 D N 0.081 120.463 120.400 -0.028 0.000 2.349 75 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 75 D C -0.458 175.487 176.300 -0.591 0.000 1.029 75 D CA 0.578 54.352 54.000 -0.377 0.000 0.879 75 D CB 0.104 40.527 40.800 -0.629 0.000 0.906 75 D HN 0.184 nan 8.370 nan 0.000 0.528 76 F N -0.030 119.942 119.950 0.038 0.000 2.493 76 F HA 0.369 4.896 4.527 -0.000 0.000 0.329 76 F C 0.399 176.209 175.800 0.017 0.000 1.126 76 F CA -0.769 57.240 58.000 0.015 0.000 0.937 76 F CB 1.965 40.973 39.000 0.014 0.000 1.146 76 F HN -0.486 nan 8.300 nan 0.000 0.442 77 T N 4.619 119.260 114.554 0.144 0.000 2.812 77 T HA 0.583 4.933 4.350 -0.000 0.000 0.282 77 T C -0.500 174.228 174.700 0.047 0.000 0.990 77 T CA -0.383 61.763 62.100 0.076 0.000 0.960 77 T CB 1.012 69.897 68.868 0.028 0.000 0.948 77 T HN 0.176 nan 8.240 nan 0.000 0.438 78 I N 3.763 124.345 120.570 0.021 0.000 2.331 78 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 78 I C 0.793 176.860 176.117 -0.084 0.000 0.998 78 I CA 0.241 61.503 61.300 -0.064 0.000 1.267 78 I CB 1.247 39.187 38.000 -0.099 0.000 1.386 78 I HN 0.755 nan 8.210 nan 0.000 0.476 79 S N 4.356 119.957 115.700 -0.164 0.000 2.874 79 S HA 0.769 5.239 4.470 -0.000 0.000 0.318 79 S C -0.840 173.534 174.600 -0.377 0.000 1.109 79 S CA -0.789 57.344 58.200 -0.111 0.000 0.878 79 S CB 1.589 64.782 63.200 -0.011 0.000 1.307 79 S HN 0.559 nan 8.310 nan 0.000 0.592 80 H N -0.086 118.992 119.070 0.013 0.000 2.961 80 H HA 0.567 5.123 4.556 -0.000 0.000 0.371 80 H C -1.186 174.149 175.328 0.011 0.000 1.190 80 H CA -0.557 55.496 56.048 0.009 0.000 1.138 80 H CB 1.270 31.039 29.762 0.011 0.000 1.816 80 H HN 0.819 nan 8.280 nan 0.000 0.551 81 D N 0.307 120.782 120.400 0.124 0.000 2.478 81 D HA 0.053 4.693 4.640 -0.000 0.000 0.269 81 D C 1.196 177.543 176.300 0.077 0.000 1.232 81 D CA -0.812 53.234 54.000 0.077 0.000 1.059 81 D CB 0.818 41.646 40.800 0.046 0.000 1.104 81 D HN 0.597 nan 8.370 nan 0.000 0.566 82 K N -0.108 120.322 120.400 0.050 0.000 2.362 82 K HA -0.069 4.251 4.320 -0.000 0.000 0.200 82 K C 1.385 178.006 176.600 0.034 0.000 1.046 82 K CA 0.953 57.263 56.287 0.038 0.000 0.952 82 K CB -0.365 32.152 32.500 0.028 0.000 0.753 82 K HN 0.511 nan 8.250 nan 0.000 0.466 83 L N -0.068 121.179 121.223 0.039 0.000 2.585 83 L HA 0.198 4.538 4.340 -0.000 0.000 0.226 83 L C 1.109 178.004 176.870 0.040 0.000 1.113 83 L CA 0.507 55.367 54.840 0.034 0.000 0.876 83 L CB 0.122 42.200 42.059 0.032 0.000 1.072 83 L HN 0.581 nan 8.230 nan 0.000 0.468 84 G N 0.640 109.477 108.800 0.063 0.000 2.179 84 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 84 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 84 G C 0.322 175.320 174.900 0.163 0.000 0.990 84 G CA -0.149 44.999 45.100 0.079 0.000 0.646 84 G HN 0.293 nan 8.290 nan 0.000 0.517 85 K N 2.074 122.547 120.400 0.122 0.000 2.412 85 K HA 0.365 4.685 4.320 -0.000 0.000 0.281 85 K C -1.923 174.730 176.600 0.088 0.000 1.027 85 K CA -1.194 55.152 56.287 0.099 0.000 0.989 85 K CB 0.892 33.426 32.500 0.058 0.000 0.935 85 K HN 0.158 nan 8.250 nan 0.000 0.475 86 P HA 0.138 nan 4.420 nan 0.000 0.278 86 P C -0.979 176.223 177.300 -0.164 0.000 1.238 86 P CA -0.133 62.831 63.100 -0.226 0.000 0.794 86 P CB 0.823 32.421 31.700 -0.171 0.000 0.955 87 L N 2.117 123.206 121.223 -0.224 0.000 2.381 87 L HA 0.535 4.875 4.340 -0.000 0.000 0.268 87 L C -0.310 176.494 176.870 -0.111 0.000 0.997 87 L CA -1.176 53.589 54.840 -0.126 0.000 0.818 87 L CB 2.098 44.101 42.059 -0.094 0.000 1.310 87 L HN 0.221 nan 8.230 nan 0.000 0.416 88 L N 3.962 125.146 121.223 -0.065 0.000 2.325 88 L HA 0.633 4.973 4.340 -0.000 0.000 0.281 88 L C -0.922 175.949 176.870 0.000 0.000 1.004 88 L CA 0.044 54.874 54.840 -0.017 0.000 0.823 88 L CB 1.256 43.320 42.059 0.009 0.000 1.236 88 L HN 0.384 nan 8.230 nan 0.000 0.415 89 I N 5.925 126.505 120.570 0.017 0.000 2.433 89 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 89 I C -0.645 175.473 176.117 0.003 0.000 1.001 89 I CA -0.699 60.602 61.300 0.001 0.000 1.119 89 I CB 1.788 39.780 38.000 -0.012 0.000 1.289 89 I HN 0.487 nan 8.210 nan 0.000 0.438 90 L N 5.277 126.480 121.223 -0.033 0.000 2.360 90 L HA 0.640 4.980 4.340 -0.000 0.000 0.271 90 L C 0.219 177.015 176.870 -0.124 0.000 1.057 90 L CA -0.273 54.499 54.840 -0.113 0.000 0.803 90 L CB 1.729 43.721 42.059 -0.113 0.000 1.207 90 L HN 0.732 nan 8.230 nan 0.000 0.445 91 S N -0.169 115.420 115.700 -0.185 0.000 2.705 91 S HA 0.889 5.359 4.470 -0.000 0.000 0.280 91 S C 0.018 174.521 174.600 -0.162 0.000 1.174 91 S CA -0.231 57.889 58.200 -0.133 0.000 0.823 91 S CB 1.437 64.582 63.200 -0.091 0.000 1.162 91 S HN 1.182 nan 8.310 nan 0.000 0.487 92 G N 1.353 110.088 108.800 -0.107 0.000 2.574 92 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.282 92 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.282 92 G C 0.672 175.505 174.900 -0.113 0.000 1.257 92 G CA 1.193 46.234 45.100 -0.099 0.000 0.956 92 G HN 1.206 nan 8.290 nan 0.000 0.560 93 Q N 0.191 119.922 119.800 -0.114 0.000 2.170 93 Q HA 0.181 4.521 4.340 -0.000 0.000 0.203 93 Q C 2.946 178.869 176.000 -0.130 0.000 0.976 93 Q CA 3.303 59.044 55.803 -0.102 0.000 0.858 93 Q CB -0.810 27.878 28.738 -0.084 0.000 0.907 93 Q HN 1.439 nan 8.270 nan 0.000 0.433 94 A N 0.210 122.897 122.820 -0.220 0.000 1.902 94 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 94 A C 2.295 179.781 177.584 -0.164 0.000 1.181 94 A CA 1.838 53.724 52.037 -0.251 0.000 0.623 94 A CB -1.161 17.472 19.000 -0.613 0.000 0.818 94 A HN 0.533 nan 8.150 nan 0.000 0.443 95 A N -0.345 122.377 122.820 -0.164 0.000 1.930 95 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 95 A C 1.962 179.505 177.584 -0.070 0.000 1.175 95 A CA 2.083 54.058 52.037 -0.103 0.000 0.627 95 A CB -0.415 18.527 19.000 -0.096 0.000 0.815 95 A HN 0.563 nan 8.150 nan 0.000 0.443 96 E N 0.060 120.219 120.200 -0.070 0.000 2.047 96 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 96 E C 1.812 178.388 176.600 -0.041 0.000 0.987 96 E CA 1.282 57.653 56.400 -0.049 0.000 0.799 96 E CB -0.444 29.227 29.700 -0.047 0.000 0.752 96 E HN 0.510 nan 8.360 nan 0.000 0.449 97 L N -0.259 120.937 121.223 -0.045 0.000 2.056 97 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 97 L C 2.332 179.188 176.870 -0.022 0.000 1.078 97 L CA 1.419 56.241 54.840 -0.031 0.000 0.749 97 L CB -0.420 41.621 42.059 -0.030 0.000 0.901 97 L HN 0.295 nan 8.230 nan 0.000 0.433 98 A N -1.321 121.484 122.820 -0.026 0.000 1.933 98 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 98 A C 2.387 179.961 177.584 -0.016 0.000 1.175 98 A CA 2.040 54.068 52.037 -0.015 0.000 0.628 98 A CB -0.661 18.330 19.000 -0.016 0.000 0.814 98 A HN 0.471 nan 8.150 nan 0.000 0.444 99 S N -0.326 115.360 115.700 -0.023 0.000 2.383 99 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 99 S C 2.057 176.648 174.600 -0.015 0.000 1.026 99 S CA 1.488 59.677 58.200 -0.019 0.000 0.981 99 S CB -0.298 62.888 63.200 -0.023 0.000 0.818 99 S HN 0.717 nan 8.310 nan 0.000 0.472 100 Q N 0.512 120.303 119.800 -0.016 0.000 2.124 100 Q HA 0.044 4.384 4.340 -0.000 0.000 0.202 100 Q C 1.654 177.649 176.000 -0.009 0.000 0.977 100 Q CA 0.949 56.744 55.803 -0.012 0.000 0.850 100 Q CB -0.281 28.448 28.738 -0.014 0.000 0.901 100 Q HN 0.467 nan 8.270 nan 0.000 0.429 101 L N 0.312 121.531 121.223 -0.007 0.000 2.599 101 L HA -0.003 4.337 4.340 -0.000 0.000 0.230 101 L C 0.159 177.028 176.870 -0.002 0.000 1.141 101 L CA 0.161 54.999 54.840 -0.003 0.000 0.877 101 L CB -0.024 42.035 42.059 -0.000 0.000 1.009 101 L HN 0.263 nan 8.230 nan 0.000 0.447 102 Q N -0.663 119.135 119.800 -0.005 0.000 2.487 102 Q HA -0.172 4.168 4.340 -0.000 0.000 0.279 102 Q C -0.200 175.799 176.000 -0.002 0.000 1.228 102 Q CA -0.030 55.770 55.803 -0.004 0.000 0.873 102 Q CB -1.799 26.937 28.738 -0.002 0.000 1.260 102 Q HN 0.232 nan 8.270 nan 0.000 0.471 103 V N 0.951 120.864 119.914 -0.002 0.000 2.529 103 V HA -0.071 4.049 4.120 -0.000 0.000 0.292 103 V C 1.374 177.464 176.094 -0.006 0.000 1.028 103 V CA 1.139 63.439 62.300 -0.000 0.000 1.074 103 V CB 1.132 32.956 31.823 0.001 0.000 0.958 103 V HN 0.333 nan 8.190 nan 0.000 0.481 104 E N 2.755 122.952 120.200 -0.004 0.000 2.453 104 E HA 0.180 4.530 4.350 -0.000 0.000 0.211 104 E C -0.079 176.506 176.600 -0.026 0.000 0.897 104 E CA -0.005 56.388 56.400 -0.012 0.000 1.063 104 E CB 0.629 30.327 29.700 -0.004 0.000 1.080 104 E HN 0.651 nan 8.360 nan 0.000 0.512 105 N N 0.794 119.479 118.700 -0.025 0.000 2.295 105 N HA 0.408 5.148 4.740 -0.000 0.000 0.293 105 N C -1.047 174.391 175.510 -0.120 0.000 1.040 105 N CA -0.273 52.727 53.050 -0.083 0.000 0.840 105 N CB 2.265 40.741 38.487 -0.018 0.000 1.468 105 N HN -0.058 nan 8.380 nan 0.000 0.478 106 I N 1.885 122.301 120.570 -0.257 0.000 2.436 106 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 106 I C -0.785 175.107 176.117 -0.375 0.000 1.010 106 I CA -0.593 60.594 61.300 -0.189 0.000 1.098 106 I CB 1.347 39.291 38.000 -0.092 0.000 1.266 106 I HN 0.361 nan 8.210 nan 0.000 0.434 107 H N 5.501 124.567 119.070 -0.006 0.000 2.538 107 H HA 0.686 5.242 4.556 -0.000 0.000 0.353 107 H C -1.178 174.139 175.328 -0.018 0.000 1.109 107 H CA -0.681 55.360 56.048 -0.011 0.000 1.192 107 H CB 2.360 32.116 29.762 -0.009 0.000 1.555 107 H HN 0.380 nan 8.280 nan 0.000 0.518 108 L N 1.811 123.082 121.223 0.080 0.000 2.408 108 L HA 0.692 5.032 4.340 -0.000 0.000 0.268 108 L C -0.939 175.945 176.870 0.025 0.000 0.986 108 L CA -0.205 54.650 54.840 0.025 0.000 0.820 108 L CB 2.166 44.211 42.059 -0.023 0.000 1.303 108 L HN 0.569 nan 8.230 nan 0.000 0.411 109 S N 4.651 120.360 115.700 0.015 0.000 2.548 109 S HA 0.857 5.327 4.470 -0.000 0.000 0.286 109 S C -1.048 173.556 174.600 0.008 0.000 1.098 109 S CA -0.550 57.660 58.200 0.015 0.000 0.930 109 S CB 1.004 64.216 63.200 0.019 0.000 1.070 109 S HN 0.590 nan 8.310 nan 0.000 0.480 110 I N 2.295 122.874 120.570 0.015 0.000 2.647 110 I HA 0.581 4.751 4.170 -0.000 0.000 0.295 110 I C -0.469 175.664 176.117 0.028 0.000 1.078 110 I CA -0.512 60.799 61.300 0.018 0.000 1.048 110 I CB 2.350 40.358 38.000 0.013 0.000 1.239 110 I HN 0.571 nan 8.210 nan 0.000 0.421 111 S N 3.597 119.317 115.700 0.033 0.000 2.541 111 S HA 0.643 5.113 4.470 -0.000 0.000 0.271 111 S C -2.074 172.558 174.600 0.052 0.000 1.133 111 S CA -0.644 57.579 58.200 0.039 0.000 0.876 111 S CB 1.528 64.750 63.200 0.036 0.000 1.105 111 S HN 0.740 nan 8.310 nan 0.000 0.470 112 D N 1.861 122.292 120.400 0.051 0.000 2.581 112 D HA 0.583 5.223 4.640 -0.000 0.000 0.232 112 D C -0.309 176.027 176.300 0.060 0.000 1.143 112 D CA -0.531 53.509 54.000 0.066 0.000 0.881 112 D CB 1.249 42.083 40.800 0.056 0.000 1.500 112 D HN 0.402 nan 8.370 nan 0.000 0.458 113 E N 0.029 120.276 120.200 0.079 0.000 2.678 113 E HA 0.360 4.710 4.350 -0.000 0.000 0.204 113 E C 1.192 177.791 176.600 -0.002 0.000 0.743 113 E CA -0.706 55.727 56.400 0.056 0.000 1.082 113 E CB 1.260 31.022 29.700 0.103 0.000 1.721 113 E HN 0.376 nan 8.360 nan 0.000 0.390 114 R N -0.272 120.195 120.500 -0.055 0.000 2.081 114 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 114 R C 1.698 177.758 176.300 -0.399 0.000 1.131 114 R CA 1.609 57.559 56.100 -0.250 0.000 0.960 114 R CB -0.153 29.929 30.300 -0.363 0.000 0.856 114 R HN 0.411 nan 8.270 nan 0.000 0.436 115 H N -3.260 115.750 119.070 -0.099 0.000 2.885 115 H HA 0.193 4.749 4.556 -0.000 0.000 0.260 115 H C -0.662 174.319 175.328 -0.579 0.000 0.985 115 H CA 0.010 55.843 56.048 -0.358 0.000 1.210 115 H CB 0.726 30.185 29.762 -0.505 0.000 1.466 115 H HN -0.001 nan 8.280 nan 0.000 0.493 116 Y N -0.080 120.293 120.300 0.121 0.000 2.477 116 Y HA 0.653 5.203 4.550 -0.000 0.000 0.347 116 Y C -0.208 175.732 175.900 0.066 0.000 0.981 116 Y CA -1.253 56.902 58.100 0.092 0.000 1.033 116 Y CB 1.700 40.211 38.460 0.085 0.000 1.245 116 Y HN 0.048 nan 8.280 nan 0.000 0.455 120 T N 0.636 115.183 114.554 -0.012 0.000 2.893 120 T HA 0.678 5.027 4.350 -0.000 0.000 0.293 120 T C -1.072 173.620 174.700 -0.012 0.000 1.027 120 T CA -0.459 61.632 62.100 -0.015 0.000 0.988 120 T CB 1.691 70.554 68.868 -0.007 0.000 1.043 120 T HN 1.064 nan 8.240 nan 0.000 0.461 121 V N 3.544 123.448 119.914 -0.017 0.000 2.709 121 V HA 0.619 4.739 4.120 -0.000 0.000 0.308 121 V C -0.807 175.296 176.094 0.015 0.000 1.062 121 V CA -0.786 61.512 62.300 -0.003 0.000 0.901 121 V CB 1.925 33.725 31.823 -0.037 0.000 1.003 121 V HN 0.776 nan 8.190 nan 0.000 0.425 122 I N 4.997 125.599 120.570 0.054 0.000 2.498 122 I HA 0.509 4.679 4.170 -0.000 0.000 0.290 122 I C -0.937 175.236 176.117 0.092 0.000 1.032 122 I CA -0.521 60.817 61.300 0.063 0.000 1.073 122 I CB 2.036 40.072 38.000 0.061 0.000 1.251 122 I HN 0.310 nan 8.210 nan 0.000 0.426 123 L N 5.649 126.908 121.223 0.061 0.000 2.329 123 L HA 0.609 4.949 4.340 -0.000 0.000 0.279 123 L C -0.395 176.509 176.870 0.057 0.000 1.014 123 L CA -0.451 54.422 54.840 0.055 0.000 0.814 123 L CB 1.862 43.942 42.059 0.035 0.000 1.257 123 L HN 0.600 nan 8.230 nan 0.000 0.424 124 E N 2.420 122.656 120.200 0.061 0.000 2.314 124 E HA 0.437 4.787 4.350 -0.000 0.000 0.272 124 E C -0.921 175.700 176.600 0.035 0.000 0.884 124 E CA -0.773 55.661 56.400 0.056 0.000 0.753 124 E CB 2.276 32.032 29.700 0.093 0.000 1.213 124 E HN 0.496 nan 8.360 nan 0.000 0.432 125 R N 0.000 120.515 120.500 0.025 0.000 2.786 125 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 125 R CA 0.000 56.110 56.100 0.016 0.000 0.921 125 R CB 0.000 30.307 30.300 0.011 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535