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 1yhu_1_U DATA FIRST_RESID 3 DATA SEQUENCE AcAMLERAKV KDEWAKAYGI GAARSKFGDA LWRNVFNYAP NARDIFESVN DATA SEQUENCE SKDMASPEFK AHIARVLGGL DRVISMLDNQ ATLDADLAHL KSQHDPRTID DATA SEQUENCE PVNFVVFRKA LIATVAGTFG VCFDVPAWQG cYNIIAKGIT GSDAA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.568 177.584 -0.027 0.000 1.274 3 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 3 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 4 c N 3.188 121.763 118.600 -0.040 0.000 3.328 4 c HA 0.722 5.292 4.570 0.000 0.000 0.230 4 c C 0.844 174.895 174.090 -0.065 0.000 1.232 4 c CA 0.278 56.569 56.329 -0.063 0.000 1.431 4 c CB -1.319 41.145 42.510 -0.076 0.000 1.818 4 c HN 1.918 nan 8.230 nan 0.000 0.484 5 A N 4.142 126.928 122.820 -0.057 0.000 2.409 5 A HA 0.368 4.688 4.320 0.000 0.000 0.246 5 A C 1.229 178.777 177.584 -0.060 0.000 1.099 5 A CA 0.205 52.212 52.037 -0.051 0.000 0.789 5 A CB 0.118 19.093 19.000 -0.041 0.000 1.053 5 A HN 1.007 nan 8.150 nan 0.000 0.503 6 M N 0.492 120.063 119.600 -0.050 0.000 2.213 6 M HA -0.067 4.413 4.480 0.000 0.000 0.263 6 M C 1.442 177.710 176.300 -0.054 0.000 1.062 6 M CA 1.634 56.904 55.300 -0.051 0.000 1.105 6 M CB -0.854 31.723 32.600 -0.038 0.000 1.385 6 M HN 0.656 nan 8.290 nan 0.000 0.417 7 L N -0.540 120.655 121.223 -0.047 0.000 2.027 7 L HA -0.191 4.149 4.340 0.000 0.000 0.206 7 L C 2.269 179.099 176.870 -0.066 0.000 1.074 7 L CA 1.481 56.294 54.840 -0.045 0.000 0.745 7 L CB -0.962 41.077 42.059 -0.034 0.000 0.898 7 L HN 0.349 nan 8.230 nan 0.000 0.433 8 E N 0.074 120.226 120.200 -0.079 0.000 2.160 8 E HA -0.233 4.117 4.350 0.000 0.000 0.195 8 E C 2.296 178.797 176.600 -0.164 0.000 0.991 8 E CA 1.035 57.365 56.400 -0.116 0.000 0.810 8 E CB -0.085 29.549 29.700 -0.109 0.000 0.742 8 E HN 0.502 nan 8.360 nan 0.000 0.466 9 R N 0.652 121.068 120.500 -0.140 0.000 2.057 9 R HA -0.019 4.321 4.340 0.000 0.000 0.229 9 R C 2.543 178.761 176.300 -0.136 0.000 1.136 9 R CA 0.981 56.984 56.100 -0.162 0.000 0.952 9 R CB -0.468 29.758 30.300 -0.124 0.000 0.848 9 R HN 0.090 nan 8.270 nan 0.000 0.430 10 A N 1.958 124.726 122.820 -0.087 0.000 1.927 10 A HA -0.286 4.034 4.320 0.000 0.000 0.220 10 A C 2.137 179.688 177.584 -0.056 0.000 1.185 10 A CA 1.937 53.941 52.037 -0.054 0.000 0.639 10 A CB -0.471 18.509 19.000 -0.033 0.000 0.820 10 A HN 0.279 nan 8.150 nan 0.000 0.451 11 K N -0.579 119.771 120.400 -0.083 0.000 2.025 11 K HA -0.069 4.251 4.320 0.000 0.000 0.207 11 K C 1.831 178.346 176.600 -0.143 0.000 1.049 11 K CA 1.502 57.738 56.287 -0.086 0.000 0.933 11 K CB -0.270 32.173 32.500 -0.095 0.000 0.714 11 K HN 0.245 nan 8.250 nan 0.000 0.438 12 V N 2.202 121.942 119.914 -0.289 0.000 2.332 12 V HA -0.277 3.843 4.120 0.000 0.000 0.248 12 V C 2.154 178.101 176.094 -0.244 0.000 1.055 12 V CA 1.847 63.819 62.300 -0.546 0.000 1.038 12 V CB -0.482 30.821 31.823 -0.867 0.000 0.651 12 V HN 0.348 nan 8.190 nan 0.000 0.450 13 K N -0.301 120.025 120.400 -0.123 0.000 2.002 13 K HA -0.203 4.118 4.320 0.000 0.000 0.209 13 K C 2.009 178.705 176.600 0.159 0.000 1.048 13 K CA 1.684 57.999 56.287 0.047 0.000 0.930 13 K CB -0.543 31.971 32.500 0.023 0.000 0.714 13 K HN 0.386 nan 8.250 nan 0.000 0.438 14 D N 1.220 121.674 120.400 0.091 0.000 2.160 14 D HA -0.202 4.438 4.640 0.000 0.000 0.189 14 D C 1.917 178.334 176.300 0.195 0.000 1.003 14 D CA 1.543 55.619 54.000 0.126 0.000 0.846 14 D CB -0.115 40.741 40.800 0.094 0.000 0.949 14 D HN 0.300 nan 8.370 nan 0.000 0.446 15 E N -0.264 120.028 120.200 0.153 0.000 2.077 15 E HA -0.160 4.190 4.350 0.000 0.000 0.193 15 E C 2.164 178.971 176.600 0.345 0.000 0.989 15 E CA 0.483 56.932 56.400 0.082 0.000 0.800 15 E CB -0.324 29.202 29.700 -0.290 0.000 0.746 15 E HN 0.518 nan 8.360 nan 0.000 0.452 16 W N 1.947 123.452 121.300 0.342 0.000 2.318 16 W HA -0.288 4.372 4.660 0.000 0.000 0.313 16 W C 2.182 178.824 176.519 0.205 0.000 1.221 16 W CA 1.801 59.356 57.345 0.350 0.000 1.266 16 W CB -0.254 29.369 29.460 0.273 0.000 1.150 16 W HN 0.059 nan 8.180 nan 0.000 0.496 17 A N 1.186 124.062 122.820 0.093 0.000 1.859 17 A HA -0.320 4.001 4.320 0.000 0.000 0.217 17 A C 1.913 179.447 177.584 -0.083 0.000 1.198 17 A CA 2.822 54.839 52.037 -0.034 0.000 0.629 17 A CB -1.197 17.867 19.000 0.106 0.000 0.830 17 A HN 0.302 nan 8.150 nan 0.000 0.446 18 K N -0.274 120.176 120.400 0.084 0.000 2.032 18 K HA -0.086 4.234 4.320 0.000 0.000 0.209 18 K C 2.052 178.665 176.600 0.022 0.000 1.048 18 K CA 1.824 58.178 56.287 0.111 0.000 0.927 18 K CB -0.532 32.172 32.500 0.340 0.000 0.712 18 K HN 0.399 nan 8.250 nan 0.000 0.441 19 A N -0.557 122.284 122.820 0.036 0.000 1.854 19 A HA -0.154 4.166 4.320 0.000 0.000 0.214 19 A C 2.118 179.414 177.584 -0.480 0.000 1.192 19 A CA 1.453 53.426 52.037 -0.106 0.000 0.611 19 A CB -1.066 17.930 19.000 -0.008 0.000 0.832 19 A HN 0.502 nan 8.150 nan 0.000 0.442 20 Y N 0.993 120.615 120.300 -1.130 0.000 2.384 20 Y HA 0.159 4.709 4.550 0.000 0.000 0.289 20 Y C 1.456 176.970 175.900 -0.643 0.000 1.152 20 Y CA 0.917 58.192 58.100 -1.375 0.000 1.258 20 Y CB -0.942 36.426 38.460 -1.820 0.000 0.979 20 Y HN 0.672 nan 8.280 nan 0.000 0.549 21 G N -0.185 108.364 108.800 -0.419 0.000 2.698 21 G HA2 -0.285 3.675 3.960 0.000 0.000 0.233 21 G HA3 -0.285 3.675 3.960 0.000 0.000 0.233 21 G C 0.647 175.328 174.900 -0.366 0.000 1.352 21 G CA -0.017 44.893 45.100 -0.316 0.000 0.879 21 G HN 0.346 nan 8.290 nan 0.000 0.567 22 I N -0.177 120.239 120.570 -0.256 0.000 2.962 22 I HA 0.381 4.551 4.170 0.000 0.000 0.246 22 I C 2.410 178.397 176.117 -0.216 0.000 1.091 22 I CA 1.246 62.416 61.300 -0.216 0.000 1.469 22 I CB -0.372 37.551 38.000 -0.128 0.000 1.324 22 I HN 0.782 nan 8.210 nan 0.000 0.461 23 G N -0.155 108.548 108.800 -0.162 0.000 2.443 23 G HA2 0.294 4.254 3.960 0.000 0.000 0.188 23 G HA3 0.294 4.254 3.960 0.000 0.000 0.188 23 G C 1.412 176.253 174.900 -0.097 0.000 1.654 23 G CA 0.644 45.669 45.100 -0.123 0.000 0.685 23 G HN 0.272 nan 8.290 nan 0.000 0.694 24 A N 0.789 123.571 122.820 -0.063 0.000 2.066 24 A HA 0.461 4.781 4.320 0.000 0.000 0.218 24 A C 2.589 180.156 177.584 -0.028 0.000 1.157 24 A CA 1.968 53.985 52.037 -0.034 0.000 0.670 24 A CB -0.584 18.402 19.000 -0.023 0.000 0.804 24 A HN 0.955 nan 8.150 nan 0.000 0.453 25 A N 0.442 123.229 122.820 -0.055 0.000 1.972 25 A HA -0.174 4.146 4.320 0.000 0.000 0.219 25 A C 2.236 179.812 177.584 -0.014 0.000 1.169 25 A CA 1.403 53.416 52.037 -0.041 0.000 0.635 25 A CB -0.432 18.519 19.000 -0.083 0.000 0.810 25 A HN 0.573 nan 8.150 nan 0.000 0.446 26 R N -0.745 119.693 120.500 -0.102 0.000 2.073 26 R HA -0.091 4.249 4.340 0.000 0.000 0.234 26 R C 2.590 178.985 176.300 0.158 0.000 1.134 26 R CA 1.431 57.493 56.100 -0.064 0.000 0.952 26 R CB -0.747 29.346 30.300 -0.345 0.000 0.850 26 R HN 0.523 nan 8.270 nan 0.000 0.433 27 S N 1.096 116.846 115.700 0.083 0.000 2.353 27 S HA -0.221 4.249 4.470 0.000 0.000 0.222 27 S C 1.966 176.638 174.600 0.121 0.000 1.035 27 S CA 1.661 59.923 58.200 0.103 0.000 1.025 27 S CB -0.106 63.127 63.200 0.054 0.000 0.902 27 S HN 0.279 nan 8.310 nan 0.000 0.440 28 K N -0.510 119.946 120.400 0.094 0.000 2.020 28 K HA -0.201 4.119 4.320 0.000 0.000 0.212 28 K C 1.965 178.628 176.600 0.105 0.000 1.050 28 K CA 2.020 58.354 56.287 0.078 0.000 0.929 28 K CB -0.540 31.993 32.500 0.055 0.000 0.714 28 K HN 0.451 nan 8.250 nan 0.000 0.443 29 F N 0.940 120.899 119.950 0.016 0.000 2.065 29 F HA -0.179 4.348 4.527 0.000 0.000 0.298 29 F C 2.038 177.860 175.800 0.038 0.000 1.112 29 F CA 2.219 60.230 58.000 0.017 0.000 1.212 29 F CB -0.906 38.130 39.000 0.059 0.000 0.975 29 F HN 0.174 nan 8.300 nan 0.000 0.476 30 G N -0.166 108.831 108.800 0.328 0.000 2.491 30 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 30 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 30 G C 1.424 176.390 174.900 0.110 0.000 1.180 30 G CA 1.171 46.418 45.100 0.244 0.000 0.774 30 G HN 0.367 nan 8.290 nan 0.000 0.562 31 D N 0.830 121.281 120.400 0.085 0.000 2.149 31 D HA -0.051 4.589 4.640 0.000 0.000 0.198 31 D C 2.809 179.090 176.300 -0.032 0.000 0.990 31 D CA 1.200 55.240 54.000 0.067 0.000 0.839 31 D CB -0.322 40.513 40.800 0.059 0.000 0.948 31 D HN 0.318 nan 8.370 nan 0.000 0.460 32 A N 0.811 123.544 122.820 -0.145 0.000 1.855 32 A HA -0.129 4.191 4.320 0.000 0.000 0.215 32 A C 2.176 179.519 177.584 -0.402 0.000 1.191 32 A CA 1.002 52.884 52.037 -0.258 0.000 0.613 32 A CB -0.805 18.008 19.000 -0.312 0.000 0.829 32 A HN 0.243 nan 8.150 nan 0.000 0.442 33 L N -1.185 119.690 121.223 -0.580 0.000 1.971 33 L HA -0.182 4.158 4.340 0.000 0.000 0.215 33 L C 2.240 178.670 176.870 -0.734 0.000 1.072 33 L CA 2.248 56.632 54.840 -0.759 0.000 0.758 33 L CB -0.953 40.604 42.059 -0.837 0.000 0.889 33 L HN 0.580 nan 8.230 nan 0.000 0.433 34 W N 0.025 121.074 121.300 -0.419 0.000 2.374 34 W HA -0.123 4.537 4.660 0.000 0.000 0.288 34 W C 2.909 179.134 176.519 -0.490 0.000 1.218 34 W CA 1.679 58.733 57.345 -0.487 0.000 1.245 34 W CB -0.295 28.960 29.460 -0.340 0.000 1.126 34 W HN 0.185 nan 8.180 nan 0.000 0.545 35 R N 0.884 121.304 120.500 -0.133 0.000 2.091 35 R HA -0.191 4.149 4.340 0.000 0.000 0.238 35 R C 1.642 177.824 176.300 -0.196 0.000 1.136 35 R CA 2.142 58.186 56.100 -0.093 0.000 0.959 35 R CB -0.735 29.518 30.300 -0.078 0.000 0.856 35 R HN 0.288 nan 8.270 nan 0.000 0.437 36 N N -0.466 117.999 118.700 -0.392 0.000 2.084 36 N HA -0.154 4.586 4.740 0.000 0.000 0.190 36 N C 1.809 176.920 175.510 -0.664 0.000 1.030 36 N CA 1.453 54.119 53.050 -0.640 0.000 0.849 36 N CB -0.012 37.966 38.487 -0.847 0.000 1.012 36 N HN 0.002 nan 8.380 nan 0.000 0.423 37 V N 1.066 120.613 119.914 -0.610 0.000 2.282 37 V HA -0.268 3.852 4.120 0.000 0.000 0.249 37 V C 1.659 177.789 176.094 0.060 0.000 1.057 37 V CA 1.745 63.806 62.300 -0.397 0.000 1.032 37 V CB -0.724 30.721 31.823 -0.630 0.000 0.645 37 V HN 0.351 nan 8.190 nan 0.000 0.447 38 F N -0.233 119.733 119.950 0.026 0.000 2.661 38 F HA -0.011 4.516 4.527 0.000 0.000 0.298 38 F C 2.144 177.981 175.800 0.061 0.000 1.137 38 F CA 0.630 58.683 58.000 0.087 0.000 1.454 38 F CB -0.252 38.805 39.000 0.095 0.000 1.103 38 F HN 0.283 nan 8.300 nan 0.000 0.577 39 N N -1.006 117.809 118.700 0.192 0.000 2.402 39 N HA -0.095 4.645 4.740 0.000 0.000 0.174 39 N C 1.367 177.042 175.510 0.275 0.000 1.027 39 N CA 0.159 53.312 53.050 0.172 0.000 0.891 39 N CB 0.062 38.608 38.487 0.097 0.000 1.016 39 N HN 0.094 nan 8.380 nan 0.000 0.439 40 Y N 0.752 121.079 120.300 0.044 0.000 2.263 40 Y HA 0.181 4.731 4.550 0.000 0.000 0.292 40 Y C 0.953 176.891 175.900 0.064 0.000 1.130 40 Y CA -0.043 58.072 58.100 0.024 0.000 1.179 40 Y CB -0.004 38.445 38.460 -0.018 0.000 0.998 40 Y HN -0.075 nan 8.280 nan 0.000 0.532 41 A N 0.449 123.443 122.820 0.289 0.000 3.127 41 A HA 0.367 4.687 4.320 0.000 0.000 0.319 41 A C -1.835 175.881 177.584 0.220 0.000 1.104 41 A CA -0.982 51.191 52.037 0.226 0.000 0.802 41 A CB 0.261 19.407 19.000 0.243 0.000 1.193 41 A HN -0.034 nan 8.150 nan 0.000 0.479 42 P HA -0.188 nan 4.420 nan 0.000 0.220 42 P C 0.651 177.965 177.300 0.023 0.000 1.144 42 P CA 1.332 64.485 63.100 0.089 0.000 0.800 42 P CB 0.236 31.974 31.700 0.063 0.000 0.772 43 N N 0.094 118.828 118.700 0.056 0.000 2.409 43 N HA 0.015 4.755 4.740 0.000 0.000 0.179 43 N C 1.767 177.305 175.510 0.046 0.000 1.032 43 N CA 0.967 54.036 53.050 0.032 0.000 0.898 43 N CB -0.798 37.717 38.487 0.047 0.000 0.971 43 N HN 0.092 nan 8.380 nan 0.000 0.441 44 A N 0.308 123.206 122.820 0.131 0.000 2.209 44 A HA -0.035 4.285 4.320 0.000 0.000 0.212 44 A C 2.093 179.800 177.584 0.205 0.000 1.158 44 A CA 0.606 52.793 52.037 0.251 0.000 0.742 44 A CB -0.334 18.938 19.000 0.453 0.000 0.790 44 A HN 0.177 nan 8.150 nan 0.000 0.472 45 R N 0.178 120.545 120.500 -0.222 0.000 2.075 45 R HA -0.129 4.211 4.340 0.000 0.000 0.232 45 R C 1.081 177.242 176.300 -0.232 0.000 1.126 45 R CA 1.610 57.265 56.100 -0.742 0.000 0.963 45 R CB -0.257 29.485 30.300 -0.931 0.000 0.858 45 R HN 0.459 nan 8.270 nan 0.000 0.435 46 D N 0.579 120.894 120.400 -0.141 0.000 2.271 46 D HA -0.184 4.456 4.640 0.000 0.000 0.207 46 D C 1.806 178.066 176.300 -0.068 0.000 0.983 46 D CA 1.105 55.051 54.000 -0.089 0.000 0.878 46 D CB -0.082 40.678 40.800 -0.066 0.000 0.920 46 D HN 0.410 nan 8.370 nan 0.000 0.479 47 I N -0.113 120.421 120.570 -0.061 0.000 2.286 47 I HA -0.233 3.937 4.170 0.000 0.000 0.248 47 I C 1.101 176.993 176.117 -0.374 0.000 1.115 47 I CA 0.890 62.050 61.300 -0.235 0.000 1.392 47 I CB -0.194 37.586 38.000 -0.366 0.000 1.065 47 I HN -0.116 nan 8.210 nan 0.000 0.418 48 F N 1.136 121.077 119.950 -0.015 0.000 2.713 48 F HA 0.094 4.621 4.527 0.000 0.000 0.294 48 F C 1.923 177.669 175.800 -0.089 0.000 1.152 48 F CA -0.299 57.674 58.000 -0.044 0.000 1.385 48 F CB -0.711 38.330 39.000 0.069 0.000 0.981 48 F HN 0.142 nan 8.300 nan 0.000 0.514 49 E N -0.910 119.296 120.200 0.009 0.000 2.338 49 E HA -0.126 4.224 4.350 0.000 0.000 0.197 49 E C 1.581 178.175 176.600 -0.010 0.000 1.007 49 E CA 1.209 57.597 56.400 -0.020 0.000 0.849 49 E CB -0.284 29.389 29.700 -0.045 0.000 0.774 49 E HN 0.244 nan 8.360 nan 0.000 0.506 50 S N 0.808 116.496 115.700 -0.020 0.000 2.419 50 S HA -0.100 4.370 4.470 0.000 0.000 0.233 50 S C 1.620 176.222 174.600 0.005 0.000 1.016 50 S CA 1.201 59.388 58.200 -0.021 0.000 0.974 50 S CB 0.066 63.237 63.200 -0.048 0.000 0.786 50 S HN 0.454 nan 8.310 nan 0.000 0.492 51 V N -0.428 119.504 119.914 0.031 0.000 2.982 51 V HA 0.434 4.554 4.120 0.000 0.000 0.368 51 V C 0.139 176.327 176.094 0.157 0.000 1.350 51 V CA -0.688 61.661 62.300 0.082 0.000 1.251 51 V CB -1.432 30.400 31.823 0.016 0.000 1.284 51 V HN 0.541 nan 8.190 nan 0.000 0.533 52 N N 1.728 120.469 118.700 0.068 0.000 2.688 52 N HA -0.246 4.494 4.740 0.000 0.000 0.258 52 N C 1.224 176.698 175.510 -0.061 0.000 1.016 52 N CA 0.496 53.560 53.050 0.024 0.000 0.747 52 N CB -0.346 38.172 38.487 0.052 0.000 0.895 52 N HN 0.989 nan 8.380 nan 0.000 0.543 53 S N -0.705 114.900 115.700 -0.158 0.000 2.555 53 S HA -0.017 4.453 4.470 0.000 0.000 0.230 53 S C 1.668 176.054 174.600 -0.357 0.000 0.978 53 S CA 0.101 58.008 58.200 -0.490 0.000 0.934 53 S CB 0.316 63.316 63.200 -0.335 0.000 0.766 53 S HN 0.287 nan 8.310 nan 0.000 0.533 54 K N 1.765 122.049 120.400 -0.194 0.000 2.032 54 K HA -0.016 4.304 4.320 0.000 0.000 0.209 54 K C 0.387 176.914 176.600 -0.121 0.000 1.048 54 K CA 1.301 57.507 56.287 -0.136 0.000 0.927 54 K CB -0.660 31.791 32.500 -0.081 0.000 0.712 54 K HN 0.478 nan 8.250 nan 0.000 0.441 55 D N 0.328 120.667 120.400 -0.102 0.000 2.473 55 D HA 0.099 4.739 4.640 0.000 0.000 0.226 55 D C 0.570 176.834 176.300 -0.060 0.000 1.089 55 D CA -0.102 53.866 54.000 -0.053 0.000 0.883 55 D CB 0.619 41.414 40.800 -0.008 0.000 1.029 55 D HN -0.126 nan 8.370 nan 0.000 0.517 56 M N 2.618 122.167 119.600 -0.085 0.000 2.629 56 M HA -0.025 4.455 4.480 0.000 0.000 0.257 56 M C 1.143 177.554 176.300 0.185 0.000 1.071 56 M CA 0.884 56.164 55.300 -0.033 0.000 1.077 56 M CB 0.319 32.924 32.600 0.008 0.000 1.423 56 M HN 0.435 nan 8.290 nan 0.000 0.508 57 A N -1.261 121.628 122.820 0.116 0.000 2.508 57 A HA 0.284 4.604 4.320 0.000 0.000 0.257 57 A C 0.832 178.481 177.584 0.107 0.000 1.226 57 A CA -0.005 52.102 52.037 0.116 0.000 0.947 57 A CB -0.196 18.846 19.000 0.070 0.000 1.079 57 A HN 0.427 nan 8.150 nan 0.000 0.531 58 S N 0.803 116.575 115.700 0.120 0.000 2.564 58 S HA 0.256 4.726 4.470 0.000 0.000 0.278 58 S C -1.068 173.603 174.600 0.117 0.000 1.333 58 S CA -0.496 57.764 58.200 0.101 0.000 1.048 58 S CB 0.889 64.144 63.200 0.092 0.000 0.900 58 S HN 0.209 nan 8.310 nan 0.000 0.505 59 P HA -0.142 nan 4.420 nan 0.000 0.216 59 P C 0.950 178.296 177.300 0.078 0.000 1.150 59 P CA 1.304 64.445 63.100 0.067 0.000 0.837 59 P CB 0.048 31.777 31.700 0.049 0.000 0.786 60 E N -0.575 119.680 120.200 0.093 0.000 2.049 60 E HA -0.191 4.159 4.350 0.000 0.000 0.198 60 E C 1.856 178.545 176.600 0.148 0.000 1.007 60 E CA 1.287 57.750 56.400 0.104 0.000 0.809 60 E CB -1.185 28.576 29.700 0.102 0.000 0.749 60 E HN 0.237 nan 8.360 nan 0.000 0.450 61 F N 1.083 121.042 119.950 0.015 0.000 2.187 61 F HA -0.000 4.527 4.527 0.000 0.000 0.295 61 F C 1.802 177.601 175.800 -0.002 0.000 1.091 61 F CA 1.203 59.205 58.000 0.004 0.000 1.308 61 F CB 0.060 39.047 39.000 -0.021 0.000 1.030 61 F HN -0.152 nan 8.300 nan 0.000 0.487 62 K N 0.041 120.441 120.400 -0.000 0.000 2.103 62 K HA -0.181 4.139 4.320 0.000 0.000 0.207 62 K C 2.250 178.778 176.600 -0.119 0.000 1.048 62 K CA 1.154 57.391 56.287 -0.084 0.000 0.930 62 K CB -0.492 32.021 32.500 0.021 0.000 0.716 62 K HN 0.331 nan 8.250 nan 0.000 0.444 63 A N 0.914 123.705 122.820 -0.049 0.000 1.908 63 A HA -0.247 4.073 4.320 0.000 0.000 0.218 63 A C 1.949 179.495 177.584 -0.063 0.000 1.181 63 A CA 1.996 54.020 52.037 -0.022 0.000 0.627 63 A CB -0.801 18.214 19.000 0.025 0.000 0.818 63 A HN 0.422 nan 8.150 nan 0.000 0.445 64 H N 0.256 119.190 119.070 -0.226 0.000 2.267 64 H HA -0.095 4.461 4.556 0.000 0.000 0.297 64 H C 1.744 176.857 175.328 -0.358 0.000 1.080 64 H CA 2.132 58.004 56.048 -0.294 0.000 1.278 64 H CB -0.431 29.067 29.762 -0.440 0.000 1.365 64 H HN 0.400 nan 8.280 nan 0.000 0.489 65 I N 0.438 120.542 120.570 -0.776 0.000 2.145 65 I HA -0.369 3.801 4.170 0.000 0.000 0.244 65 I C 2.765 178.778 176.117 -0.173 0.000 1.075 65 I CA 1.293 62.246 61.300 -0.578 0.000 1.332 65 I CB -0.786 36.947 38.000 -0.444 0.000 1.033 65 I HN 0.478 nan 8.210 nan 0.000 0.410 66 A N 0.868 123.619 122.820 -0.116 0.000 1.892 66 A HA -0.245 4.075 4.320 0.000 0.000 0.218 66 A C 2.437 180.043 177.584 0.036 0.000 1.188 66 A CA 1.824 53.872 52.037 0.018 0.000 0.631 66 A CB -0.645 18.366 19.000 0.018 0.000 0.822 66 A HN 0.348 nan 8.150 nan 0.000 0.447 67 R N -1.125 119.355 120.500 -0.032 0.000 2.073 67 R HA -0.083 4.257 4.340 0.000 0.000 0.234 67 R C 2.216 178.529 176.300 0.022 0.000 1.134 67 R CA 1.425 57.530 56.100 0.007 0.000 0.952 67 R CB -0.832 29.473 30.300 0.009 0.000 0.850 67 R HN 0.446 nan 8.270 nan 0.000 0.433 68 V N 1.533 121.410 119.914 -0.061 0.000 2.343 68 V HA -0.208 3.912 4.120 0.000 0.000 0.247 68 V C 2.034 178.215 176.094 0.144 0.000 1.051 68 V CA 1.664 64.003 62.300 0.065 0.000 1.036 68 V CB -0.282 31.615 31.823 0.123 0.000 0.654 68 V HN 0.295 nan 8.190 nan 0.000 0.451 69 L N 0.420 121.747 121.223 0.173 0.000 2.046 69 L HA -0.060 4.280 4.340 0.000 0.000 0.208 69 L C 2.730 179.670 176.870 0.117 0.000 1.077 69 L CA 1.772 56.722 54.840 0.183 0.000 0.747 69 L CB -1.336 40.884 42.059 0.269 0.000 0.896 69 L HN 0.515 nan 8.230 nan 0.000 0.432 70 G N -0.365 108.529 108.800 0.156 0.000 2.440 70 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 70 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 70 G C 1.541 176.499 174.900 0.097 0.000 1.154 70 G CA 0.800 45.995 45.100 0.158 0.000 0.767 70 G HN 0.497 nan 8.290 nan 0.000 0.552 71 G N 0.831 109.679 108.800 0.081 0.000 2.453 71 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 71 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 71 G C 1.779 176.671 174.900 -0.014 0.000 1.201 71 G CA 0.730 45.865 45.100 0.058 0.000 0.784 71 G HN 0.388 nan 8.290 nan 0.000 0.545 72 L N 0.285 121.483 121.223 -0.043 0.000 2.021 72 L HA -0.198 4.142 4.340 0.000 0.000 0.215 72 L C 2.652 179.278 176.870 -0.407 0.000 1.074 72 L CA 2.001 56.715 54.840 -0.211 0.000 0.760 72 L CB -0.300 41.627 42.059 -0.220 0.000 0.889 72 L HN 0.278 nan 8.230 nan 0.000 0.433 73 D N -0.091 120.164 120.400 -0.241 0.000 2.078 73 D HA -0.240 4.400 4.640 0.000 0.000 0.193 73 D C 2.200 178.477 176.300 -0.039 0.000 0.990 73 D CA 1.802 55.759 54.000 -0.072 0.000 0.827 73 D CB -0.085 40.914 40.800 0.332 0.000 0.975 73 D HN 0.308 nan 8.370 nan 0.000 0.451 74 R N -0.003 120.508 120.500 0.018 0.000 2.170 74 R HA -0.096 4.244 4.340 0.000 0.000 0.242 74 R C 2.030 178.307 176.300 -0.038 0.000 1.145 74 R CA 1.467 57.576 56.100 0.015 0.000 0.984 74 R CB -0.652 29.668 30.300 0.034 0.000 0.869 74 R HN 0.164 nan 8.270 nan 0.000 0.455 75 V N 1.404 121.266 119.914 -0.088 0.000 2.302 75 V HA -0.132 3.988 4.120 0.000 0.000 0.243 75 V C 2.472 178.471 176.094 -0.158 0.000 1.036 75 V CA 1.518 63.752 62.300 -0.111 0.000 1.020 75 V CB -0.348 31.401 31.823 -0.122 0.000 0.657 75 V HN 0.253 nan 8.190 nan 0.000 0.453 76 I N 1.360 121.777 120.570 -0.255 0.000 2.151 76 I HA -0.286 3.885 4.170 0.000 0.000 0.243 76 I C 2.714 178.730 176.117 -0.170 0.000 1.080 76 I CA 2.078 63.198 61.300 -0.300 0.000 1.339 76 I CB -0.553 37.110 38.000 -0.561 0.000 1.039 76 I HN 0.503 nan 8.210 nan 0.000 0.409 77 S N 0.368 116.011 115.700 -0.095 0.000 2.440 77 S HA -0.154 4.316 4.470 0.000 0.000 0.238 77 S C 1.767 176.351 174.600 -0.027 0.000 1.010 77 S CA 0.995 59.191 58.200 -0.007 0.000 0.972 77 S CB -0.212 63.022 63.200 0.056 0.000 0.774 77 S HN 0.329 nan 8.310 nan 0.000 0.501 78 M N 0.715 120.284 119.600 -0.053 0.000 2.494 78 M HA 0.389 4.869 4.480 0.000 0.000 0.232 78 M C 1.364 177.625 176.300 -0.065 0.000 1.137 78 M CA -0.017 55.254 55.300 -0.048 0.000 1.012 78 M CB -0.938 31.636 32.600 -0.044 0.000 1.567 78 M HN 0.354 nan 8.290 nan 0.000 0.486 79 L N 1.063 122.233 121.223 -0.088 0.000 2.187 79 L HA -0.213 4.127 4.340 0.000 0.000 0.213 79 L C 1.099 177.923 176.870 -0.077 0.000 1.100 79 L CA 1.111 55.891 54.840 -0.100 0.000 0.765 79 L CB -0.492 41.485 42.059 -0.137 0.000 0.904 79 L HN 0.369 nan 8.230 nan 0.000 0.437 80 D N -1.579 118.786 120.400 -0.060 0.000 2.538 80 D HA -0.036 4.604 4.640 0.000 0.000 0.234 80 D C 0.124 176.402 176.300 -0.037 0.000 1.191 80 D CA -0.045 53.927 54.000 -0.046 0.000 0.828 80 D CB -0.547 40.232 40.800 -0.036 0.000 0.981 80 D HN 0.314 nan 8.370 nan 0.000 0.490 81 N N 0.541 119.217 118.700 -0.040 0.000 2.824 81 N HA -0.049 4.691 4.740 0.000 0.000 0.224 81 N C 0.730 176.218 175.510 -0.037 0.000 1.418 81 N CA -0.235 52.795 53.050 -0.033 0.000 0.743 81 N CB 0.447 38.918 38.487 -0.027 0.000 1.395 81 N HN -0.225 nan 8.380 nan 0.000 0.548 82 Q N 0.881 120.658 119.800 -0.039 0.000 2.082 82 Q HA -0.278 4.062 4.340 0.000 0.000 0.211 82 Q C 1.959 177.938 176.000 -0.035 0.000 1.002 82 Q CA 2.368 58.147 55.803 -0.040 0.000 0.868 82 Q CB -0.384 28.332 28.738 -0.037 0.000 0.931 82 Q HN 0.748 nan 8.270 nan 0.000 0.414 83 A N 0.591 123.394 122.820 -0.029 0.000 1.870 83 A HA -0.308 4.012 4.320 0.000 0.000 0.219 83 A C 2.365 179.934 177.584 -0.026 0.000 1.286 83 A CA 3.054 55.076 52.037 -0.025 0.000 0.682 83 A CB -1.428 17.559 19.000 -0.021 0.000 0.844 83 A HN 0.504 nan 8.150 nan 0.000 0.460 84 T N -0.167 114.371 114.554 -0.026 0.000 2.674 84 T HA -0.151 4.199 4.350 0.000 0.000 0.265 84 T C 1.862 176.543 174.700 -0.030 0.000 1.039 84 T CA 1.514 63.598 62.100 -0.027 0.000 1.150 84 T CB -0.570 68.283 68.868 -0.026 0.000 0.864 84 T HN 0.366 nan 8.240 nan 0.000 0.427 85 L N 1.995 123.196 121.223 -0.038 0.000 1.991 85 L HA -0.229 4.111 4.340 0.000 0.000 0.221 85 L C 1.955 178.799 176.870 -0.044 0.000 1.079 85 L CA 2.030 56.841 54.840 -0.048 0.000 0.778 85 L CB -0.953 41.070 42.059 -0.061 0.000 0.893 85 L HN 0.169 nan 8.230 nan 0.000 0.437 86 D N -0.421 119.955 120.400 -0.041 0.000 2.092 86 D HA -0.199 4.441 4.640 0.000 0.000 0.193 86 D C 2.140 178.427 176.300 -0.021 0.000 0.994 86 D CA 1.768 55.746 54.000 -0.037 0.000 0.828 86 D CB -0.297 40.483 40.800 -0.034 0.000 0.963 86 D HN 0.541 nan 8.370 nan 0.000 0.450 87 A N 1.054 123.865 122.820 -0.015 0.000 1.883 87 A HA -0.238 4.082 4.320 0.000 0.000 0.217 87 A C 2.033 179.630 177.584 0.022 0.000 1.186 87 A CA 2.166 54.203 52.037 -0.001 0.000 0.624 87 A CB -0.641 18.351 19.000 -0.012 0.000 0.822 87 A HN 0.111 nan 8.150 nan 0.000 0.444 88 D N -0.375 120.029 120.400 0.008 0.000 2.117 88 D HA -0.079 4.561 4.640 0.000 0.000 0.198 88 D C 1.906 178.244 176.300 0.064 0.000 0.982 88 D CA 1.006 55.027 54.000 0.035 0.000 0.828 88 D CB -0.237 40.564 40.800 0.002 0.000 0.967 88 D HN 0.408 nan 8.370 nan 0.000 0.464 89 L N 0.152 121.379 121.223 0.007 0.000 2.046 89 L HA -0.161 4.179 4.340 0.000 0.000 0.208 89 L C 2.581 179.448 176.870 -0.004 0.000 1.077 89 L CA 1.267 56.093 54.840 -0.023 0.000 0.747 89 L CB -0.444 41.575 42.059 -0.067 0.000 0.896 89 L HN 0.015 nan 8.230 nan 0.000 0.432 90 A N -0.680 122.146 122.820 0.011 0.000 1.908 90 A HA -0.330 3.990 4.320 0.000 0.000 0.218 90 A C 2.095 179.714 177.584 0.059 0.000 1.181 90 A CA 2.154 54.202 52.037 0.018 0.000 0.627 90 A CB -0.877 18.136 19.000 0.021 0.000 0.818 90 A HN 0.538 nan 8.150 nan 0.000 0.445 91 H N -0.105 118.964 119.070 -0.001 0.000 2.290 91 H HA -0.048 4.508 4.556 0.000 0.000 0.298 91 H C 1.777 177.134 175.328 0.049 0.000 1.087 91 H CA 2.070 58.130 56.048 0.019 0.000 1.291 91 H CB -0.339 29.434 29.762 0.019 0.000 1.369 91 H HN 0.358 nan 8.280 nan 0.000 0.492 92 L N 0.203 121.472 121.223 0.076 0.000 2.079 92 L HA -0.214 4.126 4.340 0.000 0.000 0.210 92 L C 2.701 179.631 176.870 0.100 0.000 1.081 92 L CA 1.769 56.660 54.840 0.085 0.000 0.752 92 L CB -0.435 41.664 42.059 0.067 0.000 0.896 92 L HN 0.324 nan 8.230 nan 0.000 0.433 93 K N -0.135 120.266 120.400 0.002 0.000 2.032 93 K HA -0.179 4.141 4.320 0.000 0.000 0.209 93 K C 2.256 178.863 176.600 0.012 0.000 1.048 93 K CA 1.766 58.042 56.287 -0.017 0.000 0.927 93 K CB -0.008 32.458 32.500 -0.056 0.000 0.712 93 K HN 0.139 nan 8.250 nan 0.000 0.441 94 S N 1.144 116.825 115.700 -0.033 0.000 2.387 94 S HA -0.192 4.278 4.470 0.000 0.000 0.230 94 S C 1.811 176.372 174.600 -0.064 0.000 1.035 94 S CA 1.459 59.624 58.200 -0.059 0.000 1.014 94 S CB -0.198 62.941 63.200 -0.101 0.000 0.836 94 S HN 0.422 nan 8.310 nan 0.000 0.466 95 Q N -0.648 119.108 119.800 -0.073 0.000 2.230 95 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 95 Q C 1.536 177.483 176.000 -0.089 0.000 0.963 95 Q CA 1.117 56.868 55.803 -0.086 0.000 0.866 95 Q CB -0.088 28.591 28.738 -0.098 0.000 0.931 95 Q HN 0.665 nan 8.270 nan 0.000 0.452 96 H N -0.335 118.727 119.070 -0.012 0.000 2.553 96 H HA 0.030 4.586 4.556 0.000 0.000 0.276 96 H C 1.208 176.541 175.328 0.007 0.000 0.979 96 H CA 0.353 56.420 56.048 0.032 0.000 1.268 96 H CB 0.329 30.148 29.762 0.093 0.000 1.450 96 H HN 0.112 nan 8.280 nan 0.000 0.527 97 D N 0.965 121.420 120.400 0.091 0.000 2.126 97 D HA -0.140 4.500 4.640 0.000 0.000 0.190 97 D C -0.470 175.842 176.300 0.020 0.000 1.001 97 D CA 1.451 55.472 54.000 0.035 0.000 0.841 97 D CB -1.224 39.579 40.800 0.005 0.000 0.949 97 D HN 0.395 nan 8.370 nan 0.000 0.446 98 P HA -0.072 nan 4.420 nan 0.000 0.228 98 P C 0.996 178.289 177.300 -0.011 0.000 1.151 98 P CA 0.891 63.986 63.100 -0.009 0.000 0.770 98 P CB 0.120 31.807 31.700 -0.021 0.000 0.786 99 R N -0.000 120.497 120.500 -0.005 0.000 2.299 99 R HA 0.042 4.382 4.340 0.000 0.000 0.197 99 R C 0.398 176.703 176.300 0.009 0.000 0.971 99 R CA 0.852 56.944 56.100 -0.014 0.000 1.030 99 R CB -1.286 28.995 30.300 -0.031 0.000 0.932 99 R HN 0.213 nan 8.270 nan 0.000 0.477 100 T N -1.379 113.190 114.554 0.026 0.000 3.287 100 T HA -0.221 4.129 4.350 0.000 0.000 0.428 100 T C 0.025 174.756 174.700 0.051 0.000 0.770 100 T CA 0.385 62.504 62.100 0.031 0.000 2.165 100 T CB -2.157 66.719 68.868 0.014 0.000 1.677 100 T HN 0.148 nan 8.240 nan 0.000 0.633 101 I N 1.128 121.755 120.570 0.094 0.000 2.392 101 I HA 0.351 4.521 4.170 0.000 0.000 0.295 101 I C 0.727 176.934 176.117 0.149 0.000 0.985 101 I CA -0.965 60.418 61.300 0.138 0.000 1.221 101 I CB 1.213 39.362 38.000 0.248 0.000 1.366 101 I HN 0.354 nan 8.210 nan 0.000 0.467 102 D N 9.195 129.677 120.400 0.138 0.000 2.412 102 D HA 0.038 4.678 4.640 0.000 0.000 0.257 102 D C -1.247 175.172 176.300 0.198 0.000 1.217 102 D CA -1.966 52.113 54.000 0.131 0.000 0.897 102 D CB 1.105 41.972 40.800 0.112 0.000 1.132 102 D HN 0.285 nan 8.370 nan 0.000 0.493 103 P HA -0.184 nan 4.420 nan 0.000 0.222 103 P C 1.452 178.905 177.300 0.254 0.000 1.142 103 P CA 0.506 63.719 63.100 0.188 0.000 0.788 103 P CB 0.315 32.042 31.700 0.045 0.000 0.767 104 V N 0.533 120.564 119.914 0.195 0.000 2.490 104 V HA -0.239 3.881 4.120 0.000 0.000 0.250 104 V C 2.337 178.571 176.094 0.234 0.000 1.061 104 V CA 2.003 64.413 62.300 0.184 0.000 1.064 104 V CB -1.711 30.192 31.823 0.133 0.000 0.670 104 V HN 0.194 nan 8.190 nan 0.000 0.461 105 N N -0.277 118.580 118.700 0.261 0.000 2.149 105 N HA -0.183 4.557 4.740 0.000 0.000 0.188 105 N C 1.662 177.323 175.510 0.251 0.000 1.019 105 N CA 1.283 54.484 53.050 0.252 0.000 0.857 105 N CB -0.237 38.395 38.487 0.242 0.000 0.997 105 N HN 0.403 nan 8.380 nan 0.000 0.426 106 F N 0.378 120.450 119.950 0.204 0.000 2.408 106 F HA -0.086 4.441 4.527 0.000 0.000 0.300 106 F C 1.988 177.991 175.800 0.339 0.000 1.090 106 F CA 0.499 58.647 58.000 0.246 0.000 1.427 106 F CB -0.117 38.967 39.000 0.140 0.000 1.070 106 F HN -0.108 nan 8.300 nan 0.000 0.549 107 V N -1.367 118.778 119.914 0.385 0.000 2.407 107 V HA -0.191 3.929 4.120 0.000 0.000 0.245 107 V C 2.252 178.464 176.094 0.197 0.000 1.041 107 V CA 1.144 63.611 62.300 0.279 0.000 1.040 107 V CB -0.536 31.407 31.823 0.201 0.000 0.671 107 V HN 0.090 nan 8.190 nan 0.000 0.455 108 V N -0.281 119.754 119.914 0.202 0.000 2.282 108 V HA -0.323 3.797 4.120 0.000 0.000 0.249 108 V C 2.185 178.365 176.094 0.143 0.000 1.057 108 V CA 2.602 65.012 62.300 0.184 0.000 1.032 108 V CB -0.794 31.156 31.823 0.212 0.000 0.645 108 V HN 0.514 nan 8.190 nan 0.000 0.447 109 F N 0.960 120.891 119.950 -0.031 0.000 2.043 109 F HA -0.268 4.259 4.527 0.000 0.000 0.297 109 F C 2.736 178.378 175.800 -0.265 0.000 1.121 109 F CA 2.518 60.415 58.000 -0.171 0.000 1.199 109 F CB -0.438 38.475 39.000 -0.143 0.000 0.968 109 F HN -0.059 nan 8.300 nan 0.000 0.478 110 R N 0.546 120.946 120.500 -0.168 0.000 2.113 110 R HA -0.236 4.105 4.340 0.000 0.000 0.244 110 R C 2.272 178.365 176.300 -0.346 0.000 1.142 110 R CA 2.030 57.695 56.100 -0.725 0.000 0.953 110 R CB -0.228 29.719 30.300 -0.589 0.000 0.860 110 R HN 0.191 nan 8.270 nan 0.000 0.438 111 K N 0.195 120.521 120.400 -0.123 0.000 1.991 111 K HA -0.143 4.177 4.320 0.000 0.000 0.212 111 K C 2.151 178.738 176.600 -0.022 0.000 1.049 111 K CA 1.563 57.846 56.287 -0.008 0.000 0.932 111 K CB -0.771 31.784 32.500 0.091 0.000 0.717 111 K HN 0.315 nan 8.250 nan 0.000 0.441 112 A N 1.784 124.542 122.820 -0.102 0.000 1.917 112 A HA -0.198 4.122 4.320 0.000 0.000 0.219 112 A C 2.291 179.531 177.584 -0.573 0.000 1.182 112 A CA 1.648 53.383 52.037 -0.505 0.000 0.633 112 A CB -0.710 17.828 19.000 -0.769 0.000 0.819 112 A HN 0.247 nan 8.150 nan 0.000 0.448 113 L N -0.077 120.780 121.223 -0.610 0.000 2.017 113 L HA -0.137 4.203 4.340 0.000 0.000 0.208 113 L C 2.318 178.955 176.870 -0.389 0.000 1.073 113 L CA 1.831 56.370 54.840 -0.502 0.000 0.745 113 L CB -0.437 41.394 42.059 -0.381 0.000 0.894 113 L HN 0.465 nan 8.230 nan 0.000 0.432 114 I N -0.583 119.793 120.570 -0.324 0.000 2.151 114 I HA -0.390 3.780 4.170 0.000 0.000 0.243 114 I C 2.587 178.383 176.117 -0.535 0.000 1.080 114 I CA 1.357 62.440 61.300 -0.361 0.000 1.339 114 I CB -0.712 37.208 38.000 -0.133 0.000 1.039 114 I HN 0.421 nan 8.210 nan 0.000 0.409 115 A N 0.583 123.190 122.820 -0.354 0.000 1.849 115 A HA -0.269 4.051 4.320 0.000 0.000 0.217 115 A C 2.383 179.730 177.584 -0.396 0.000 1.202 115 A CA 2.895 54.741 52.037 -0.319 0.000 0.629 115 A CB -1.362 17.514 19.000 -0.207 0.000 0.834 115 A HN 0.411 nan 8.150 nan 0.000 0.447 116 T N -0.366 113.923 114.554 -0.441 0.000 2.665 116 T HA -0.161 4.189 4.350 0.000 0.000 0.268 116 T C 1.876 176.412 174.700 -0.273 0.000 1.035 116 T CA 1.806 63.629 62.100 -0.462 0.000 1.151 116 T CB -0.583 67.834 68.868 -0.751 0.000 0.862 116 T HN 0.155 nan 8.240 nan 0.000 0.438 117 V N 1.468 121.236 119.914 -0.243 0.000 2.307 117 V HA -0.117 4.003 4.120 0.000 0.000 0.245 117 V C 2.888 178.781 176.094 -0.334 0.000 1.045 117 V CA 1.637 63.868 62.300 -0.116 0.000 1.024 117 V CB -1.210 30.413 31.823 -0.334 0.000 0.651 117 V HN 0.543 nan 8.190 nan 0.000 0.449 118 A N 0.586 122.840 122.820 -0.943 0.000 1.902 118 A HA -0.099 4.221 4.320 0.000 0.000 0.217 118 A C 2.418 179.822 177.584 -0.299 0.000 1.181 118 A CA 1.918 53.407 52.037 -0.914 0.000 0.623 118 A CB -1.297 16.917 19.000 -1.310 0.000 0.818 118 A HN 0.537 nan 8.150 nan 0.000 0.443 119 G N -1.550 107.076 108.800 -0.290 0.000 2.462 119 G HA2 -0.121 3.840 3.960 0.000 0.000 0.220 119 G HA3 -0.121 3.840 3.960 0.000 0.000 0.220 119 G C 1.475 176.330 174.900 -0.075 0.000 1.121 119 G CA 1.710 46.714 45.100 -0.160 0.000 0.758 119 G HN 0.460 nan 8.290 nan 0.000 0.559 120 T N -0.450 114.090 114.554 -0.024 0.000 3.010 120 T HA 0.102 4.453 4.350 0.000 0.000 0.252 120 T C 1.788 176.538 174.700 0.083 0.000 1.047 120 T CA 0.225 62.355 62.100 0.050 0.000 1.140 120 T CB -0.064 68.896 68.868 0.153 0.000 0.885 120 T HN 0.223 nan 8.240 nan 0.000 0.464 121 F N 1.889 121.830 119.950 -0.015 0.000 2.234 121 F HA 0.366 4.893 4.527 0.000 0.000 0.296 121 F C 1.195 177.022 175.800 0.046 0.000 1.089 121 F CA 1.234 59.258 58.000 0.042 0.000 1.343 121 F CB -0.075 39.007 39.000 0.136 0.000 1.040 121 F HN 0.325 nan 8.300 nan 0.000 0.498 122 G N -0.704 108.194 108.800 0.164 0.000 2.440 122 G HA2 -0.114 3.846 3.960 0.000 0.000 0.684 122 G HA3 -0.114 3.846 3.960 0.000 0.000 0.684 122 G C 0.190 175.226 174.900 0.228 0.000 1.309 122 G CA -0.440 44.704 45.100 0.073 0.000 0.931 122 G HN 0.783 nan 8.290 nan 0.000 0.612 123 V N -2.222 117.773 119.914 0.135 0.000 3.099 123 V HA -0.145 3.975 4.120 0.000 0.000 0.269 123 V C 2.451 178.689 176.094 0.239 0.000 1.150 123 V CA 2.525 64.920 62.300 0.158 0.000 1.165 123 V CB -1.538 30.339 31.823 0.090 0.000 0.756 123 V HN 1.202 nan 8.190 nan 0.000 0.527 124 C N -0.717 118.784 119.300 0.334 0.000 2.481 124 C HA 0.250 4.710 4.460 0.000 0.000 0.275 124 C C 1.402 176.647 174.990 0.424 0.000 1.419 124 C CA -0.879 58.380 59.018 0.402 0.000 1.773 124 C CB -1.795 26.262 27.740 0.528 0.000 1.862 124 C HN 0.636 nan 8.230 nan 0.000 0.530 125 F N 3.199 123.335 119.950 0.309 0.000 2.579 125 F HA -0.022 4.505 4.527 0.000 0.000 0.397 125 F C 0.625 176.465 175.800 0.067 0.000 1.027 125 F CA 0.608 58.633 58.000 0.043 0.000 1.217 125 F CB 0.265 39.267 39.000 0.003 0.000 0.986 125 F HN 0.180 nan 8.300 nan 0.000 0.551 126 D N 6.977 127.098 120.400 -0.465 0.000 2.494 126 D HA 0.083 4.723 4.640 0.000 0.000 0.217 126 D C 1.136 177.224 176.300 -0.353 0.000 1.153 126 D CA -0.079 53.769 54.000 -0.253 0.000 0.954 126 D CB 0.708 41.422 40.800 -0.144 0.000 1.034 126 D HN 0.442 nan 8.370 nan 0.000 0.518 127 V N 5.675 125.509 119.914 -0.133 0.000 2.231 127 V HA -0.203 3.917 4.120 0.000 0.000 0.250 127 V C -0.438 175.710 176.094 0.089 0.000 1.058 127 V CA 2.064 64.419 62.300 0.092 0.000 1.022 127 V CB -1.300 30.652 31.823 0.216 0.000 0.640 127 V HN 0.561 nan 8.190 nan 0.000 0.445 128 P HA -0.194 nan 4.420 nan 0.000 0.215 128 P C 1.643 178.959 177.300 0.027 0.000 1.157 128 P CA 2.450 65.579 63.100 0.048 0.000 0.868 128 P CB -0.152 31.565 31.700 0.028 0.000 0.788 129 A N -0.866 121.938 122.820 -0.026 0.000 1.908 129 A HA -0.171 4.149 4.320 0.000 0.000 0.218 129 A C 2.261 179.773 177.584 -0.120 0.000 1.181 129 A CA 1.612 53.593 52.037 -0.094 0.000 0.627 129 A CB -1.930 16.977 19.000 -0.155 0.000 0.818 129 A HN 0.188 nan 8.150 nan 0.000 0.445 130 W N 0.028 121.224 121.300 -0.173 0.000 2.379 130 W HA -0.137 4.523 4.660 0.000 0.000 0.307 130 W C 2.781 179.340 176.519 0.068 0.000 1.200 130 W CA 1.698 58.996 57.345 -0.079 0.000 1.297 130 W CB -0.377 29.001 29.460 -0.138 0.000 1.140 130 W HN 0.434 nan 8.180 nan 0.000 0.507 131 Q N -0.603 119.374 119.800 0.295 0.000 2.096 131 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 131 Q C 2.460 178.579 176.000 0.199 0.000 0.982 131 Q CA 1.533 57.488 55.803 0.253 0.000 0.850 131 Q CB -0.980 27.865 28.738 0.179 0.000 0.901 131 Q HN 0.417 nan 8.270 nan 0.000 0.422 132 G N 0.651 109.512 108.800 0.102 0.000 2.480 132 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 132 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 132 G C 1.478 176.387 174.900 0.014 0.000 1.200 132 G CA 1.116 46.242 45.100 0.043 0.000 0.782 132 G HN 0.410 nan 8.290 nan 0.000 0.554 133 c N -0.619 117.955 118.600 -0.044 0.000 2.432 133 c HA 0.063 4.633 4.570 0.000 0.000 0.280 133 c C 2.378 176.430 174.090 -0.064 0.000 1.353 133 c CA 0.422 56.685 56.329 -0.109 0.000 1.766 133 c CB -1.249 41.120 42.510 -0.236 0.000 1.924 133 c HN 0.540 nan 8.230 nan 0.000 0.509 134 Y N 3.055 123.333 120.300 -0.038 0.000 2.181 134 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 134 Y C 2.156 178.083 175.900 0.046 0.000 1.146 134 Y CA 1.807 59.938 58.100 0.051 0.000 1.164 134 Y CB -0.583 37.997 38.460 0.199 0.000 0.982 134 Y HN 0.265 nan 8.280 nan 0.000 0.515 135 N N 0.596 119.312 118.700 0.028 0.000 2.120 135 N HA -0.178 4.562 4.740 0.000 0.000 0.188 135 N C 1.793 177.211 175.510 -0.153 0.000 1.024 135 N CA 1.574 54.591 53.050 -0.056 0.000 0.852 135 N CB -0.408 38.115 38.487 0.061 0.000 1.003 135 N HN 0.342 nan 8.380 nan 0.000 0.424 136 I N 1.280 121.773 120.570 -0.128 0.000 2.248 136 I HA -0.229 3.941 4.170 0.000 0.000 0.248 136 I C 2.046 178.052 176.117 -0.184 0.000 1.107 136 I CA 0.978 62.198 61.300 -0.134 0.000 1.373 136 I CB -0.887 37.041 38.000 -0.119 0.000 1.055 136 I HN 0.128 nan 8.210 nan 0.000 0.418 137 I N 0.464 120.879 120.570 -0.258 0.000 2.277 137 I HA -0.174 3.996 4.170 0.000 0.000 0.243 137 I C 2.740 178.657 176.117 -0.333 0.000 1.094 137 I CA 1.077 62.205 61.300 -0.287 0.000 1.393 137 I CB -0.520 37.288 38.000 -0.318 0.000 1.078 137 I HN 0.080 nan 8.210 nan 0.000 0.417 138 A N 1.144 123.687 122.820 -0.462 0.000 1.908 138 A HA -0.292 4.028 4.320 0.000 0.000 0.218 138 A C 2.267 179.659 177.584 -0.320 0.000 1.181 138 A CA 2.241 54.050 52.037 -0.381 0.000 0.627 138 A CB -0.516 18.315 19.000 -0.282 0.000 0.818 138 A HN 0.274 nan 8.150 nan 0.000 0.445 139 K N -0.079 120.184 120.400 -0.228 0.000 1.991 139 K HA -0.089 4.231 4.320 0.000 0.000 0.212 139 K C 1.970 178.457 176.600 -0.189 0.000 1.049 139 K CA 2.163 58.344 56.287 -0.175 0.000 0.932 139 K CB -1.283 31.145 32.500 -0.121 0.000 0.717 139 K HN 0.286 nan 8.250 nan 0.000 0.441 140 G N 0.581 109.274 108.800 -0.177 0.000 2.475 140 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 140 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 140 G C 1.598 176.391 174.900 -0.179 0.000 1.125 140 G CA 1.313 46.322 45.100 -0.152 0.000 0.755 140 G HN 0.397 nan 8.290 nan 0.000 0.565 141 I N 0.611 121.025 120.570 -0.260 0.000 2.584 141 I HA 0.038 4.208 4.170 0.000 0.000 0.255 141 I C 1.422 177.304 176.117 -0.392 0.000 1.145 141 I CA 1.416 62.523 61.300 -0.322 0.000 1.462 141 I CB 0.248 37.999 38.000 -0.416 0.000 1.102 141 I HN 0.264 nan 8.210 nan 0.000 0.433 142 T N -1.813 112.477 114.554 -0.440 0.000 3.866 142 T HA 0.314 4.664 4.350 0.000 0.000 0.241 142 T C 0.743 175.298 174.700 -0.242 0.000 1.017 142 T CA -0.444 61.423 62.100 -0.389 0.000 1.300 142 T CB -0.016 68.472 68.868 -0.634 0.000 0.968 142 T HN 0.266 nan 8.240 nan 0.000 0.595 143 G N 1.359 110.054 108.800 -0.175 0.000 2.780 143 G HA2 0.057 4.017 3.960 0.000 0.000 0.334 143 G HA3 0.057 4.017 3.960 0.000 0.000 0.334 143 G C 0.288 175.131 174.900 -0.096 0.000 0.244 143 G CA 0.704 45.733 45.100 -0.119 0.000 1.197 143 G HN 0.629 nan 8.290 nan 0.000 0.369 144 S N 0.266 115.910 115.700 -0.093 0.000 4.400 144 S HA 0.279 4.749 4.470 0.000 0.000 0.209 144 S C 1.889 176.469 174.600 -0.034 0.000 1.056 144 S CA 0.339 58.504 58.200 -0.058 0.000 1.814 144 S CB 0.321 63.488 63.200 -0.055 0.000 0.808 144 S HN 0.643 nan 8.310 nan 0.000 0.749 145 D N 1.431 121.822 120.400 -0.014 0.000 2.088 145 D HA -0.012 4.628 4.640 0.000 0.000 0.196 145 D C 0.924 177.220 176.300 -0.008 0.000 0.983 145 D CA 1.566 55.565 54.000 -0.002 0.000 0.846 145 D CB -0.134 40.676 40.800 0.017 0.000 0.992 145 D HN 0.453 nan 8.370 nan 0.000 0.448 146 A N -0.259 122.560 122.820 -0.002 0.000 2.653 146 A HA 0.617 4.937 4.320 0.000 0.000 0.231 146 A C 0.242 177.824 177.584 -0.003 0.000 1.146 146 A CA 0.387 52.419 52.037 -0.008 0.000 1.024 146 A CB 0.636 19.639 19.000 0.005 0.000 1.202 146 A HN 0.626 nan 8.150 nan 0.000 0.543 147 A N 0.000 122.825 122.820 0.009 0.000 2.254 147 A HA 0.000 4.320 4.320 0.000 0.000 0.244 147 A CA 0.000 52.060 52.037 0.038 0.000 0.836 147 A CB 0.000 19.089 19.000 0.149 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486