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 3k1i_1_C DATA FIRST_RESID 28 DATA SEQUENCE QQIAKFSRDM KNINESVGAL QVLQIACKKL FNKSMGLEDK DALQASIIKQ DATA SEQUENCE ELREIVENCQ FLASPLFDTQ LNIAINDEIF SMIVVNPLDL LENVGEFQAY DATA SEQUENCE LEEKLNEIKE LLGYLSESL 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 176.022 176.000 0.037 0.000 1.003 28 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 28 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 29 Q N 0.933 120.751 119.800 0.031 0.000 2.014 29 Q HA -0.066 4.275 4.340 0.001 0.000 0.207 29 Q C 2.231 178.278 176.000 0.078 0.000 0.993 29 Q CA 2.213 58.040 55.803 0.041 0.000 0.850 29 Q CB -0.918 27.824 28.738 0.006 0.000 0.916 29 Q HN 0.874 nan 8.270 nan 0.000 0.417 30 I N 1.189 121.793 120.570 0.057 0.000 2.091 30 I HA -0.348 3.823 4.170 0.001 0.000 0.240 30 I C 2.776 178.968 176.117 0.124 0.000 1.046 30 I CA 1.964 63.320 61.300 0.094 0.000 1.306 30 I CB -1.643 36.389 38.000 0.053 0.000 1.018 30 I HN 0.548 nan 8.210 nan 0.000 0.404 31 A N -0.016 122.850 122.820 0.078 0.000 1.940 31 A HA -0.262 4.059 4.320 0.001 0.000 0.219 31 A C 2.489 180.114 177.584 0.068 0.000 1.176 31 A CA 2.096 54.170 52.037 0.063 0.000 0.631 31 A CB -0.561 18.463 19.000 0.040 0.000 0.814 31 A HN 0.470 nan 8.150 nan 0.000 0.446 32 K N -1.664 118.787 120.400 0.085 0.000 2.007 32 K HA -0.093 4.228 4.320 0.001 0.000 0.206 32 K C 1.870 178.535 176.600 0.108 0.000 1.047 32 K CA 1.348 57.683 56.287 0.080 0.000 0.937 32 K CB -0.334 32.211 32.500 0.076 0.000 0.718 32 K HN 0.384 nan 8.250 nan 0.000 0.438 33 F N 1.605 121.557 119.950 0.004 0.000 2.126 33 F HA -0.257 4.270 4.527 0.000 0.000 0.299 33 F C 2.562 178.367 175.800 0.007 0.000 1.096 33 F CA 2.037 60.040 58.000 0.006 0.000 1.255 33 F CB -0.656 38.347 39.000 0.004 0.000 0.997 33 F HN 0.107 nan 8.300 nan 0.000 0.479 34 S N 0.347 116.082 115.700 0.057 0.000 2.348 34 S HA -0.226 4.244 4.470 0.001 0.000 0.221 34 S C 2.304 176.847 174.600 -0.096 0.000 1.033 34 S CA 1.406 59.578 58.200 -0.048 0.000 1.010 34 S CB -0.552 62.684 63.200 0.060 0.000 0.891 34 S HN 0.509 nan 8.310 nan 0.000 0.442 35 R N 0.734 121.210 120.500 -0.040 0.000 2.113 35 R HA -0.120 4.221 4.340 0.001 0.000 0.244 35 R C 2.110 178.368 176.300 -0.070 0.000 1.142 35 R CA 2.072 58.148 56.100 -0.040 0.000 0.953 35 R CB -0.521 29.772 30.300 -0.011 0.000 0.860 35 R HN 0.604 nan 8.270 nan 0.000 0.438 36 D N -0.193 120.147 120.400 -0.100 0.000 2.103 36 D HA -0.128 4.513 4.640 0.001 0.000 0.199 36 D C 1.982 178.185 176.300 -0.161 0.000 0.978 36 D CA 1.032 54.967 54.000 -0.108 0.000 0.829 36 D CB -0.038 40.714 40.800 -0.079 0.000 0.981 36 D HN 0.121 nan 8.370 nan 0.000 0.464 37 M N 0.979 120.397 119.600 -0.302 0.000 2.149 37 M HA -0.111 4.370 4.480 0.001 0.000 0.261 37 M C 1.998 178.206 176.300 -0.152 0.000 1.064 37 M CA 1.194 56.320 55.300 -0.290 0.000 1.102 37 M CB -0.862 31.443 32.600 -0.491 0.000 1.369 37 M HN -0.040 nan 8.290 nan 0.000 0.408 38 K N -0.157 120.170 120.400 -0.122 0.000 2.097 38 K HA -0.111 4.210 4.320 0.001 0.000 0.206 38 K C 1.872 178.453 176.600 -0.032 0.000 1.049 38 K CA 0.982 57.232 56.287 -0.061 0.000 0.933 38 K CB -0.090 32.383 32.500 -0.045 0.000 0.717 38 K HN 0.328 nan 8.250 nan 0.000 0.442 39 N N 1.116 119.794 118.700 -0.038 0.000 2.080 39 N HA -0.117 4.623 4.740 0.001 0.000 0.189 39 N C 1.908 177.415 175.510 -0.005 0.000 1.036 39 N CA 1.111 54.154 53.050 -0.012 0.000 0.846 39 N CB -0.215 38.263 38.487 -0.015 0.000 1.015 39 N HN 0.133 nan 8.380 nan 0.000 0.423 40 I N 1.896 122.449 120.570 -0.029 0.000 2.087 40 I HA -0.336 3.834 4.170 0.001 0.000 0.240 40 I C 1.868 177.977 176.117 -0.014 0.000 1.054 40 I CA 1.127 62.414 61.300 -0.022 0.000 1.311 40 I CB -0.477 37.498 38.000 -0.041 0.000 1.024 40 I HN 0.152 nan 8.210 nan 0.000 0.402 41 N N 0.666 119.355 118.700 -0.019 0.000 2.091 41 N HA -0.254 4.486 4.740 0.001 0.000 0.193 41 N C 1.766 177.299 175.510 0.039 0.000 1.021 41 N CA 1.699 54.749 53.050 0.000 0.000 0.862 41 N CB -0.391 38.096 38.487 0.000 0.000 1.018 41 N HN 0.492 nan 8.380 nan 0.000 0.429 42 E N 0.361 120.604 120.200 0.073 0.000 2.047 42 E HA -0.055 4.296 4.350 0.001 0.000 0.191 42 E C 2.010 178.678 176.600 0.114 0.000 0.987 42 E CA 1.051 57.559 56.400 0.179 0.000 0.799 42 E CB 0.081 29.879 29.700 0.163 0.000 0.752 42 E HN 0.262 nan 8.360 nan 0.000 0.449 43 S N 0.324 116.048 115.700 0.040 0.000 2.370 43 S HA -0.167 4.304 4.470 0.001 0.000 0.226 43 S C 2.161 176.702 174.600 -0.097 0.000 1.033 43 S CA 1.034 59.224 58.200 -0.015 0.000 1.011 43 S CB -0.326 62.873 63.200 -0.001 0.000 0.852 43 S HN 0.067 nan 8.310 nan 0.000 0.457 44 V N 1.887 121.755 119.914 -0.078 0.000 2.231 44 V HA -0.254 3.867 4.120 0.001 0.000 0.250 44 V C 2.700 178.668 176.094 -0.211 0.000 1.058 44 V CA 2.204 64.440 62.300 -0.106 0.000 1.022 44 V CB -1.626 30.159 31.823 -0.062 0.000 0.640 44 V HN 0.604 nan 8.190 nan 0.000 0.445 45 G N -0.823 107.818 108.800 -0.266 0.000 2.440 45 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 45 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 45 G C 1.778 176.048 174.900 -1.050 0.000 1.154 45 G CA 1.343 46.121 45.100 -0.537 0.000 0.767 45 G HN 0.675 nan 8.290 nan 0.000 0.552 46 A N 0.816 122.937 122.820 -1.166 0.000 1.884 46 A HA -0.078 4.243 4.320 0.001 0.000 0.219 46 A C 2.471 179.775 177.584 -0.467 0.000 1.197 46 A CA 1.710 53.242 52.037 -0.842 0.000 0.637 46 A CB -0.626 18.189 19.000 -0.309 0.000 0.827 46 A HN 0.375 nan 8.150 nan 0.000 0.450 47 L N -0.840 120.187 121.223 -0.325 0.000 2.083 47 L HA -0.271 4.070 4.340 0.001 0.000 0.209 47 L C 2.947 179.682 176.870 -0.224 0.000 1.083 47 L CA 1.664 56.367 54.840 -0.228 0.000 0.752 47 L CB -0.576 41.384 42.059 -0.164 0.000 0.899 47 L HN 0.520 nan 8.230 nan 0.000 0.433 48 Q N -0.677 118.976 119.800 -0.246 0.000 2.079 48 Q HA -0.148 4.192 4.340 0.001 0.000 0.200 48 Q C 2.367 178.268 176.000 -0.164 0.000 0.974 48 Q CA 1.468 57.161 55.803 -0.183 0.000 0.840 48 Q CB -0.185 28.456 28.738 -0.162 0.000 0.898 48 Q HN 0.405 nan 8.270 nan 0.000 0.430 49 V N 1.343 121.129 119.914 -0.214 0.000 2.295 49 V HA -0.249 3.872 4.120 0.001 0.000 0.246 49 V C 2.224 178.253 176.094 -0.108 0.000 1.049 49 V CA 1.490 63.715 62.300 -0.124 0.000 1.024 49 V CB -0.676 31.091 31.823 -0.094 0.000 0.648 49 V HN 0.298 nan 8.190 nan 0.000 0.447 50 L N 0.204 121.316 121.223 -0.185 0.000 2.083 50 L HA -0.190 4.151 4.340 0.001 0.000 0.209 50 L C 2.431 179.203 176.870 -0.165 0.000 1.083 50 L CA 2.052 56.744 54.840 -0.247 0.000 0.752 50 L CB -0.974 40.883 42.059 -0.338 0.000 0.899 50 L HN 0.402 nan 8.230 nan 0.000 0.433 51 Q N -0.516 119.199 119.800 -0.142 0.000 2.084 51 Q HA -0.213 4.127 4.340 0.001 0.000 0.202 51 Q C 2.234 178.200 176.000 -0.057 0.000 0.978 51 Q CA 2.293 58.032 55.803 -0.106 0.000 0.844 51 Q CB -0.130 28.541 28.738 -0.112 0.000 0.898 51 Q HN 0.674 nan 8.270 nan 0.000 0.426 52 I N 0.231 120.778 120.570 -0.038 0.000 2.233 52 I HA -0.222 3.949 4.170 0.001 0.000 0.243 52 I C 2.492 178.638 176.117 0.048 0.000 1.093 52 I CA 0.781 62.081 61.300 0.001 0.000 1.380 52 I CB -0.588 37.415 38.000 0.005 0.000 1.067 52 I HN 0.232 nan 8.210 nan 0.000 0.413 53 A N 0.428 123.292 122.820 0.074 0.000 1.873 53 A HA -0.297 4.024 4.320 0.001 0.000 0.218 53 A C 2.462 180.172 177.584 0.210 0.000 1.193 53 A CA 2.268 54.407 52.037 0.171 0.000 0.629 53 A CB -1.419 17.743 19.000 0.269 0.000 0.826 53 A HN 0.551 nan 8.150 nan 0.000 0.447 54 C N -0.893 118.518 119.300 0.186 0.000 2.411 54 C HA -0.075 4.386 4.460 0.001 0.000 0.279 54 C C 2.739 177.796 174.990 0.111 0.000 1.288 54 C CA 1.299 60.420 59.018 0.173 0.000 1.764 54 C CB -1.111 26.669 27.740 0.066 0.000 1.974 54 C HN 0.598 nan 8.230 nan 0.000 0.498 55 K N 0.612 121.051 120.400 0.065 0.000 2.031 55 K HA -0.091 4.230 4.320 0.001 0.000 0.205 55 K C 2.219 178.891 176.600 0.120 0.000 1.049 55 K CA 0.957 57.282 56.287 0.063 0.000 0.939 55 K CB -0.133 32.373 32.500 0.010 0.000 0.717 55 K HN 0.452 nan 8.250 nan 0.000 0.438 56 K N 0.780 121.246 120.400 0.109 0.000 2.063 56 K HA -0.165 4.155 4.320 0.001 0.000 0.208 56 K C 2.101 178.782 176.600 0.135 0.000 1.048 56 K CA 0.937 57.290 56.287 0.110 0.000 0.928 56 K CB -0.296 32.263 32.500 0.098 0.000 0.713 56 K HN 0.045 nan 8.250 nan 0.000 0.442 57 L N 0.467 121.790 121.223 0.166 0.000 1.994 57 L HA -0.148 4.193 4.340 0.001 0.000 0.208 57 L C 2.252 179.230 176.870 0.179 0.000 1.071 57 L CA 1.443 56.400 54.840 0.196 0.000 0.745 57 L CB -0.925 41.271 42.059 0.228 0.000 0.892 57 L HN 0.044 nan 8.230 nan 0.000 0.431 58 F N 0.606 120.545 119.950 -0.018 0.000 2.046 58 F HA -0.296 4.232 4.527 0.001 0.000 0.297 58 F C 2.475 178.274 175.800 -0.003 0.000 1.123 58 F CA 1.951 59.906 58.000 -0.075 0.000 1.199 58 F CB -0.380 38.564 39.000 -0.093 0.000 0.972 58 F HN 0.236 nan 8.300 nan 0.000 0.474 59 N N 0.499 119.319 118.700 0.199 0.000 2.104 59 N HA -0.218 4.523 4.740 0.001 0.000 0.190 59 N C 1.836 177.365 175.510 0.031 0.000 1.024 59 N CA 1.465 54.580 53.050 0.107 0.000 0.853 59 N CB -0.500 38.062 38.487 0.124 0.000 1.008 59 N HN 0.215 nan 8.380 nan 0.000 0.424 60 K N 1.029 121.462 120.400 0.055 0.000 2.097 60 K HA -0.014 4.307 4.320 0.001 0.000 0.206 60 K C 2.070 178.689 176.600 0.032 0.000 1.049 60 K CA 1.086 57.402 56.287 0.047 0.000 0.933 60 K CB -0.208 32.334 32.500 0.069 0.000 0.717 60 K HN 0.263 nan 8.250 nan 0.000 0.442 61 S N -0.390 115.334 115.700 0.040 0.000 2.453 61 S HA -0.048 4.423 4.470 0.001 0.000 0.231 61 S C 0.912 175.485 174.600 -0.046 0.000 1.005 61 S CA 0.090 58.327 58.200 0.062 0.000 0.949 61 S CB -0.346 63.013 63.200 0.265 0.000 0.774 61 S HN 0.195 nan 8.310 nan 0.000 0.510 62 M N 2.323 121.852 119.600 -0.119 0.000 2.327 62 M HA 0.317 4.797 4.480 0.001 0.000 0.353 62 M C 1.317 177.584 176.300 -0.056 0.000 1.539 62 M CA 1.407 56.630 55.300 -0.128 0.000 1.039 62 M CB -0.060 32.472 32.600 -0.112 0.000 1.967 62 M HN 0.582 nan 8.290 nan 0.000 0.459 63 G N 3.139 111.910 108.800 -0.048 0.000 2.159 63 G HA2 -0.289 3.671 3.960 0.001 0.000 0.256 63 G HA3 -0.289 3.671 3.960 0.001 0.000 0.256 63 G C 0.415 175.303 174.900 -0.019 0.000 0.977 63 G CA 0.331 45.415 45.100 -0.026 0.000 0.652 63 G HN 0.715 nan 8.290 nan 0.000 0.531 64 L N 0.755 121.967 121.223 -0.018 0.000 2.129 64 L HA 0.035 4.376 4.340 0.001 0.000 0.212 64 L C 2.268 179.128 176.870 -0.017 0.000 1.087 64 L CA 3.058 57.888 54.840 -0.016 0.000 0.757 64 L CB -0.523 41.529 42.059 -0.013 0.000 0.896 64 L HN 0.528 nan 8.230 nan 0.000 0.434 65 E N -1.134 119.058 120.200 -0.014 0.000 2.274 65 E HA -0.133 4.218 4.350 0.001 0.000 0.194 65 E C 0.739 177.332 176.600 -0.012 0.000 0.996 65 E CA 0.879 57.271 56.400 -0.013 0.000 0.840 65 E CB -0.062 29.633 29.700 -0.009 0.000 0.772 65 E HN 0.386 nan 8.360 nan 0.000 0.491 66 D N 0.687 121.081 120.400 -0.011 0.000 2.889 66 D HA 0.086 4.726 4.640 0.001 0.000 0.243 66 D C -0.591 175.703 176.300 -0.009 0.000 1.270 66 D CA 0.154 54.149 54.000 -0.009 0.000 0.838 66 D CB 0.018 40.813 40.800 -0.007 0.000 1.040 66 D HN -0.103 nan 8.370 nan 0.000 0.480 67 K N 0.672 121.065 120.400 -0.011 0.000 2.482 67 K HA 0.227 4.548 4.320 0.001 0.000 0.257 67 K C -0.010 176.582 176.600 -0.013 0.000 0.969 67 K CA -0.718 55.562 56.287 -0.011 0.000 0.842 67 K CB 2.013 34.505 32.500 -0.013 0.000 1.359 67 K HN 0.036 nan 8.250 nan 0.000 0.441 68 D N -0.035 120.359 120.400 -0.012 0.000 2.398 68 D HA 0.125 4.766 4.640 0.001 0.000 0.247 68 D C 0.960 177.250 176.300 -0.016 0.000 1.227 68 D CA -0.375 53.617 54.000 -0.012 0.000 0.980 68 D CB 0.626 41.420 40.800 -0.010 0.000 1.106 68 D HN 0.413 nan 8.370 nan 0.000 0.493 69 A N 0.192 123.002 122.820 -0.016 0.000 1.892 69 A HA -0.179 4.142 4.320 0.001 0.000 0.218 69 A C 2.462 180.035 177.584 -0.019 0.000 1.188 69 A CA 1.402 53.428 52.037 -0.019 0.000 0.631 69 A CB -0.891 18.099 19.000 -0.017 0.000 0.822 69 A HN 0.611 nan 8.150 nan 0.000 0.447 70 L N -1.163 120.051 121.223 -0.015 0.000 2.027 70 L HA -0.230 4.110 4.340 0.001 0.000 0.206 70 L C 2.947 179.808 176.870 -0.015 0.000 1.074 70 L CA 1.607 56.438 54.840 -0.015 0.000 0.745 70 L CB -0.959 41.093 42.059 -0.011 0.000 0.898 70 L HN 0.503 nan 8.230 nan 0.000 0.433 71 Q N 0.165 119.957 119.800 -0.014 0.000 2.077 71 Q HA -0.248 4.092 4.340 0.001 0.000 0.206 71 Q C 2.429 178.418 176.000 -0.018 0.000 0.989 71 Q CA 1.879 57.674 55.803 -0.013 0.000 0.853 71 Q CB -0.376 28.356 28.738 -0.011 0.000 0.907 71 Q HN 0.563 nan 8.270 nan 0.000 0.418 72 A N 0.686 123.493 122.820 -0.022 0.000 1.883 72 A HA -0.229 4.091 4.320 0.001 0.000 0.217 72 A C 2.330 179.892 177.584 -0.037 0.000 1.186 72 A CA 1.877 53.895 52.037 -0.031 0.000 0.624 72 A CB -0.789 18.190 19.000 -0.034 0.000 0.822 72 A HN 0.275 nan 8.150 nan 0.000 0.444 73 S N -0.183 115.498 115.700 -0.033 0.000 2.359 73 S HA -0.177 4.293 4.470 0.001 0.000 0.223 73 S C 1.869 176.450 174.600 -0.031 0.000 1.039 73 S CA 1.598 59.778 58.200 -0.034 0.000 1.042 73 S CB -0.466 62.718 63.200 -0.027 0.000 0.915 73 S HN 0.466 nan 8.310 nan 0.000 0.439 74 I N 1.907 122.463 120.570 -0.023 0.000 2.113 74 I HA -0.214 3.957 4.170 0.001 0.000 0.242 74 I C 2.169 178.274 176.117 -0.020 0.000 1.064 74 I CA 1.502 62.791 61.300 -0.018 0.000 1.320 74 I CB -1.467 36.526 38.000 -0.012 0.000 1.028 74 I HN 0.324 nan 8.210 nan 0.000 0.406 75 I N 0.234 120.791 120.570 -0.022 0.000 2.226 75 I HA -0.285 3.886 4.170 0.001 0.000 0.245 75 I C 2.482 178.578 176.117 -0.035 0.000 1.100 75 I CA 1.239 62.527 61.300 -0.021 0.000 1.374 75 I CB -0.552 37.437 38.000 -0.018 0.000 1.057 75 I HN 0.238 nan 8.210 nan 0.000 0.413 76 K N 0.521 120.888 120.400 -0.055 0.000 2.147 76 K HA -0.244 4.077 4.320 0.001 0.000 0.205 76 K C 2.203 178.765 176.600 -0.064 0.000 1.049 76 K CA 1.306 57.546 56.287 -0.079 0.000 0.936 76 K CB -0.092 32.355 32.500 -0.088 0.000 0.722 76 K HN 0.299 nan 8.250 nan 0.000 0.446 77 Q N 0.527 120.300 119.800 -0.044 0.000 2.079 77 Q HA -0.211 4.129 4.340 0.001 0.000 0.200 77 Q C 1.843 177.827 176.000 -0.026 0.000 0.974 77 Q CA 1.550 57.333 55.803 -0.034 0.000 0.840 77 Q CB 0.108 28.831 28.738 -0.024 0.000 0.898 77 Q HN 0.092 nan 8.270 nan 0.000 0.430 78 E N 0.283 120.472 120.200 -0.018 0.000 2.152 78 E HA -0.102 4.249 4.350 0.001 0.000 0.192 78 E C 1.817 178.414 176.600 -0.004 0.000 0.983 78 E CA 0.804 57.201 56.400 -0.005 0.000 0.818 78 E CB -0.202 29.501 29.700 0.004 0.000 0.758 78 E HN 0.429 nan 8.360 nan 0.000 0.467 79 L N -0.099 121.113 121.223 -0.017 0.000 2.046 79 L HA -0.112 4.229 4.340 0.001 0.000 0.208 79 L C 2.791 179.631 176.870 -0.050 0.000 1.077 79 L CA 1.427 56.256 54.840 -0.018 0.000 0.747 79 L CB -0.420 41.612 42.059 -0.045 0.000 0.896 79 L HN 0.130 nan 8.230 nan 0.000 0.432 80 R N 0.400 120.862 120.500 -0.064 0.000 2.081 80 R HA -0.178 4.163 4.340 0.001 0.000 0.235 80 R C 2.121 178.392 176.300 -0.048 0.000 1.131 80 R CA 1.569 57.626 56.100 -0.071 0.000 0.960 80 R CB -0.044 30.220 30.300 -0.060 0.000 0.856 80 R HN 0.450 nan 8.270 nan 0.000 0.436 81 E N 0.210 120.397 120.200 -0.023 0.000 2.150 81 E HA -0.179 4.172 4.350 0.001 0.000 0.193 81 E C 2.017 178.625 176.600 0.015 0.000 0.985 81 E CA 0.769 57.168 56.400 -0.002 0.000 0.814 81 E CB -0.009 29.694 29.700 0.005 0.000 0.752 81 E HN 0.310 nan 8.360 nan 0.000 0.466 82 I N 1.040 121.619 120.570 0.016 0.000 2.127 82 I HA -0.225 3.946 4.170 0.001 0.000 0.241 82 I C 2.517 178.666 176.117 0.053 0.000 1.075 82 I CA 1.062 62.391 61.300 0.049 0.000 1.334 82 I CB -1.252 36.785 38.000 0.062 0.000 1.040 82 I HN -0.027 nan 8.210 nan 0.000 0.405 83 V N 0.806 120.674 119.914 -0.077 0.000 2.295 83 V HA -0.234 3.886 4.120 0.001 0.000 0.246 83 V C 2.295 178.382 176.094 -0.013 0.000 1.049 83 V CA 1.663 63.807 62.300 -0.260 0.000 1.024 83 V CB -0.710 30.779 31.823 -0.556 0.000 0.648 83 V HN 0.438 nan 8.190 nan 0.000 0.447 84 E N 0.084 120.280 120.200 -0.008 0.000 2.418 84 E HA -0.115 4.236 4.350 0.001 0.000 0.197 84 E C 1.374 178.015 176.600 0.069 0.000 1.026 84 E CA 0.601 57.023 56.400 0.036 0.000 0.862 84 E CB -0.078 29.629 29.700 0.011 0.000 0.799 84 E HN 0.547 nan 8.360 nan 0.000 0.518 85 N N -0.149 118.600 118.700 0.082 0.000 2.282 85 N HA -0.002 4.739 4.740 0.001 0.000 0.185 85 N C -0.226 175.357 175.510 0.122 0.000 1.099 85 N CA 0.035 53.137 53.050 0.086 0.000 0.878 85 N CB 0.313 38.840 38.487 0.068 0.000 0.993 85 N HN 0.022 nan 8.380 nan 0.000 0.481 86 C N 3.174 122.584 119.300 0.183 0.000 2.610 86 C HA 0.353 4.814 4.460 0.001 0.000 0.382 86 C C 0.054 175.150 174.990 0.178 0.000 1.287 86 C CA -0.236 58.912 59.018 0.216 0.000 1.640 86 C CB -2.098 25.873 27.740 0.385 0.000 2.335 86 C HN 0.416 nan 8.230 nan 0.000 0.577 87 Q N 4.897 124.786 119.800 0.147 0.000 2.456 87 Q HA 0.808 5.149 4.340 0.001 0.000 0.284 87 Q C -1.340 174.793 176.000 0.221 0.000 1.061 87 Q CA -0.549 55.343 55.803 0.147 0.000 0.799 87 Q CB 1.431 30.230 28.738 0.102 0.000 1.445 87 Q HN 0.568 nan 8.270 nan 0.000 0.411 88 F N 2.152 122.107 119.950 0.009 0.000 2.581 88 F HA 0.505 5.032 4.527 0.001 0.000 0.311 88 F C -0.829 174.972 175.800 0.002 0.000 1.113 88 F CA -1.212 56.788 58.000 0.000 0.000 0.935 88 F CB 1.621 40.614 39.000 -0.013 0.000 1.232 88 F HN 0.726 nan 8.300 nan 0.000 0.445 89 L N 5.859 126.722 121.223 -0.600 0.000 3.739 89 L HA -0.280 4.061 4.340 0.001 0.000 0.442 89 L C 0.943 177.724 176.870 -0.149 0.000 1.241 89 L CA 0.624 55.225 54.840 -0.399 0.000 0.819 89 L CB -2.005 39.819 42.059 -0.390 0.000 1.679 89 L HN 1.229 nan 8.230 nan 0.000 0.889 90 A N -1.255 121.509 122.820 -0.094 0.000 2.799 90 A HA -0.251 4.070 4.320 0.001 0.000 0.274 90 A C 0.778 178.362 177.584 -0.000 0.000 1.393 90 A CA 1.726 53.743 52.037 -0.033 0.000 0.909 90 A CB -1.383 17.596 19.000 -0.036 0.000 1.012 90 A HN 1.388 nan 8.150 nan 0.000 0.653 91 S N -0.864 114.847 115.700 0.018 0.000 2.566 91 S HA 0.803 5.274 4.470 0.001 0.000 0.298 91 S C -2.608 172.039 174.600 0.078 0.000 1.083 91 S CA -1.256 56.970 58.200 0.045 0.000 0.978 91 S CB 1.975 65.198 63.200 0.039 0.000 1.073 91 S HN 0.121 nan 8.310 nan 0.000 0.491 92 P HA 0.279 nan 4.420 nan 0.000 0.274 92 P C 0.143 177.498 177.300 0.092 0.000 1.264 92 P CA -0.335 62.827 63.100 0.103 0.000 0.795 92 P CB 0.393 32.156 31.700 0.104 0.000 1.064 93 L N -2.627 118.649 121.223 0.088 0.000 2.953 93 L HA 0.277 4.617 4.340 0.001 0.000 0.258 93 L C 0.480 177.255 176.870 -0.160 0.000 1.100 93 L CA 0.060 54.872 54.840 -0.047 0.000 0.971 93 L CB 0.059 42.041 42.059 -0.129 0.000 1.474 93 L HN 0.214 nan 8.230 nan 0.000 0.540 94 F N 1.065 121.049 119.950 0.057 0.000 2.370 94 F HA 0.175 4.703 4.527 0.001 0.000 0.324 94 F C 0.887 176.724 175.800 0.061 0.000 1.116 94 F CA -0.382 57.657 58.000 0.066 0.000 1.123 94 F CB 0.432 39.478 39.000 0.077 0.000 1.238 94 F HN 0.044 nan 8.300 nan 0.000 0.536 95 D N 0.426 120.982 120.400 0.261 0.000 2.882 95 D HA -0.180 4.461 4.640 0.001 0.000 0.229 95 D C -0.559 175.804 176.300 0.104 0.000 1.167 95 D CA 1.010 55.107 54.000 0.162 0.000 0.759 95 D CB -1.594 39.293 40.800 0.146 0.000 1.088 95 D HN 0.456 nan 8.370 nan 0.000 0.425 96 T N 0.212 114.814 114.554 0.079 0.000 2.916 96 T HA 0.312 4.662 4.350 0.001 0.000 0.298 96 T C -0.126 174.590 174.700 0.026 0.000 1.031 96 T CA -0.685 61.444 62.100 0.048 0.000 0.993 96 T CB 2.646 71.541 68.868 0.044 0.000 1.045 96 T HN 0.026 nan 8.240 nan 0.000 0.454 97 Q N 3.196 123.012 119.800 0.027 0.000 2.307 97 Q HA 0.348 4.689 4.340 0.001 0.000 0.261 97 Q C -0.865 175.141 176.000 0.011 0.000 1.051 97 Q CA -0.279 55.535 55.803 0.019 0.000 0.911 97 Q CB 0.158 28.910 28.738 0.023 0.000 1.227 97 Q HN 0.545 nan 8.270 nan 0.000 0.418 98 L N 4.535 125.756 121.223 -0.003 0.000 2.265 98 L HA 0.408 4.748 4.340 0.001 0.000 0.288 98 L C -0.235 176.639 176.870 0.005 0.000 1.058 98 L CA -0.729 54.106 54.840 -0.009 0.000 0.809 98 L CB 0.683 42.716 42.059 -0.043 0.000 1.179 98 L HN 0.634 nan 8.230 nan 0.000 0.429 99 N N 4.425 123.133 118.700 0.014 0.000 2.443 99 N HA 0.682 5.423 4.740 0.001 0.000 0.293 99 N C -0.891 174.638 175.510 0.032 0.000 1.159 99 N CA -0.481 52.583 53.050 0.024 0.000 0.904 99 N CB 3.078 41.574 38.487 0.014 0.000 1.214 99 N HN 0.533 nan 8.380 nan 0.000 0.513 100 I N -0.096 120.508 120.570 0.056 0.000 2.685 100 I HA 0.444 4.615 4.170 0.001 0.000 0.289 100 I C -1.312 174.853 176.117 0.080 0.000 1.292 100 I CA -0.605 60.736 61.300 0.068 0.000 1.050 100 I CB 1.383 39.433 38.000 0.083 0.000 1.301 100 I HN 0.586 nan 8.210 nan 0.000 0.425 101 A N 8.246 131.091 122.820 0.042 0.000 2.301 101 A HA 0.818 5.139 4.320 0.001 0.000 0.298 101 A C -0.679 176.944 177.584 0.065 0.000 1.185 101 A CA -0.264 51.783 52.037 0.016 0.000 0.830 101 A CB 0.365 19.361 19.000 -0.006 0.000 1.112 101 A HN 0.626 nan 8.150 nan 0.000 0.508 102 I N 2.749 123.368 120.570 0.082 0.000 2.563 102 I HA 0.211 4.381 4.170 0.001 0.000 0.281 102 I C -0.356 175.827 176.117 0.111 0.000 1.110 102 I CA -0.535 60.855 61.300 0.150 0.000 1.073 102 I CB 1.059 39.258 38.000 0.332 0.000 1.215 102 I HN 0.789 nan 8.210 nan 0.000 0.460 103 N N 5.619 124.362 118.700 0.072 0.000 2.681 103 N HA -0.183 4.558 4.740 0.001 0.000 0.259 103 N C -0.062 175.462 175.510 0.023 0.000 1.066 103 N CA 1.036 54.118 53.050 0.053 0.000 0.717 103 N CB -0.353 38.170 38.487 0.060 0.000 0.885 103 N HN 0.864 nan 8.380 nan 0.000 0.547 104 D N -1.953 118.450 120.400 0.005 0.000 2.382 104 D HA -0.195 4.445 4.640 0.001 0.000 0.163 104 D C 0.281 176.537 176.300 -0.073 0.000 1.469 104 D CA 1.646 55.633 54.000 -0.022 0.000 1.338 104 D CB -0.526 40.266 40.800 -0.013 0.000 1.241 104 D HN 0.602 nan 8.370 nan 0.000 0.441 105 E N 0.224 120.360 120.200 -0.107 0.000 2.366 105 E HA 0.455 4.806 4.350 0.001 0.000 0.266 105 E C 0.359 176.713 176.600 -0.410 0.000 1.051 105 E CA -0.107 56.119 56.400 -0.290 0.000 0.884 105 E CB 1.169 30.659 29.700 -0.349 0.000 1.006 105 E HN 0.281 nan 8.360 nan 0.000 0.417 106 I N 3.186 123.428 120.570 -0.547 0.000 2.389 106 I HA 0.236 4.407 4.170 0.001 0.000 0.288 106 I C -1.004 174.782 176.117 -0.552 0.000 0.999 106 I CA -0.567 60.494 61.300 -0.400 0.000 1.129 106 I CB 0.740 38.624 38.000 -0.194 0.000 1.288 106 I HN 0.272 nan 8.210 nan 0.000 0.444 107 F N 4.221 124.171 119.950 0.001 0.000 2.477 107 F HA 0.485 5.013 4.527 0.001 0.000 0.335 107 F C 0.326 176.110 175.800 -0.027 0.000 1.130 107 F CA -0.432 57.556 58.000 -0.020 0.000 0.948 107 F CB 1.876 40.859 39.000 -0.029 0.000 1.154 107 F HN 0.256 nan 8.300 nan 0.000 0.439 108 S N 4.285 120.074 115.700 0.147 0.000 2.689 108 S HA 0.925 5.396 4.470 0.001 0.000 0.306 108 S C -0.595 174.035 174.600 0.049 0.000 1.104 108 S CA -0.815 57.427 58.200 0.070 0.000 0.973 108 S CB 2.157 65.380 63.200 0.038 0.000 1.121 108 S HN 0.666 nan 8.310 nan 0.000 0.523 109 M N 0.796 120.406 119.600 0.017 0.000 2.643 109 M HA 0.672 5.153 4.480 0.001 0.000 0.276 109 M C -2.160 174.138 176.300 -0.002 0.000 1.200 109 M CA -0.743 54.557 55.300 0.001 0.000 0.863 109 M CB 1.512 34.094 32.600 -0.031 0.000 1.711 109 M HN 0.692 nan 8.290 nan 0.000 0.492 110 I N 2.058 122.637 120.570 0.014 0.000 2.730 110 I HA 0.720 4.891 4.170 0.001 0.000 0.298 110 I C -1.646 174.503 176.117 0.054 0.000 1.089 110 I CA -1.113 60.205 61.300 0.030 0.000 1.041 110 I CB 2.450 40.486 38.000 0.060 0.000 1.235 110 I HN 0.684 nan 8.210 nan 0.000 0.423 111 V N 7.642 127.588 119.914 0.053 0.000 2.275 111 V HA 0.243 4.364 4.120 0.001 0.000 0.272 111 V C 0.159 176.472 176.094 0.365 0.000 1.028 111 V CA -0.630 61.767 62.300 0.162 0.000 0.810 111 V CB 0.927 32.745 31.823 -0.008 0.000 1.043 111 V HN 0.487 nan 8.190 nan 0.000 0.453 112 V N 3.982 124.134 119.914 0.396 0.000 2.788 112 V HA -0.015 4.106 4.120 0.001 0.000 0.307 112 V C 1.234 177.537 176.094 0.349 0.000 1.069 112 V CA -0.107 62.370 62.300 0.295 0.000 1.173 112 V CB 0.453 32.364 31.823 0.147 0.000 0.925 112 V HN 0.950 nan 8.190 nan 0.000 0.492 113 N N 7.273 126.107 118.700 0.224 0.000 2.276 113 N HA -0.051 4.690 4.740 0.001 0.000 0.279 113 N C -1.318 174.240 175.510 0.081 0.000 1.379 113 N CA -0.781 52.329 53.050 0.101 0.000 0.886 113 N CB 0.943 39.449 38.487 0.032 0.000 1.199 113 N HN 0.454 nan 8.380 nan 0.000 0.493 114 P HA -0.028 nan 4.420 nan 0.000 0.247 114 P C 0.971 178.318 177.300 0.079 0.000 1.225 114 P CA 0.500 63.760 63.100 0.267 0.000 0.768 114 P CB 0.177 32.199 31.700 0.537 0.000 1.020 115 L N -0.652 120.535 121.223 -0.059 0.000 2.599 115 L HA 0.024 4.364 4.340 0.001 0.000 0.230 115 L C 1.623 178.406 176.870 -0.146 0.000 1.141 115 L CA 0.476 55.222 54.840 -0.156 0.000 0.877 115 L CB -0.671 41.306 42.059 -0.137 0.000 1.009 115 L HN -0.092 nan 8.230 nan 0.000 0.447 116 D N 1.390 121.733 120.400 -0.095 0.000 2.149 116 D HA -0.073 4.568 4.640 0.001 0.000 0.201 116 D C 1.483 177.726 176.300 -0.096 0.000 0.972 116 D CA 1.121 55.071 54.000 -0.083 0.000 0.835 116 D CB -0.000 40.761 40.800 -0.064 0.000 0.966 116 D HN 0.402 nan 8.370 nan 0.000 0.476 117 L N -0.487 120.678 121.223 -0.096 0.000 3.036 117 L HA 0.355 4.696 4.340 0.001 0.000 0.237 117 L C 1.410 178.150 176.870 -0.216 0.000 1.319 117 L CA -0.175 54.622 54.840 -0.073 0.000 1.112 117 L CB -0.175 41.910 42.059 0.044 0.000 1.480 117 L HN -0.204 nan 8.230 nan 0.000 0.506 118 L N -0.493 120.537 121.223 -0.321 0.000 2.109 118 L HA -0.019 4.321 4.340 0.001 0.000 0.207 118 L C 2.433 179.163 176.870 -0.234 0.000 1.086 118 L CA 0.833 55.409 54.840 -0.440 0.000 0.760 118 L CB -0.203 41.641 42.059 -0.360 0.000 0.910 118 L HN 0.459 nan 8.230 nan 0.000 0.437 119 E N -0.328 119.788 120.200 -0.140 0.000 2.072 119 E HA -0.162 4.189 4.350 0.001 0.000 0.191 119 E C 0.965 177.537 176.600 -0.046 0.000 0.985 119 E CA 0.625 56.976 56.400 -0.082 0.000 0.801 119 E CB -0.568 29.095 29.700 -0.063 0.000 0.750 119 E HN 0.280 nan 8.360 nan 0.000 0.452 120 N N 1.901 120.585 118.700 -0.027 0.000 3.245 120 N HA 0.020 4.760 4.740 0.001 0.000 0.296 120 N C 0.770 176.326 175.510 0.076 0.000 1.254 120 N CA -0.051 53.010 53.050 0.019 0.000 1.190 120 N CB 0.315 38.818 38.487 0.026 0.000 1.460 120 N HN -0.138 nan 8.380 nan 0.000 0.538 121 V N 0.520 120.473 119.914 0.066 0.000 2.794 121 V HA -0.164 3.957 4.120 0.001 0.000 0.260 121 V C 2.272 178.475 176.094 0.181 0.000 1.103 121 V CA 1.913 64.308 62.300 0.159 0.000 1.125 121 V CB -0.878 30.996 31.823 0.084 0.000 0.702 121 V HN 0.501 nan 8.190 nan 0.000 0.494 122 G N -0.378 108.488 108.800 0.110 0.000 2.404 122 G HA2 -0.147 3.814 3.960 0.001 0.000 0.213 122 G HA3 -0.147 3.814 3.960 0.001 0.000 0.213 122 G C 1.417 176.383 174.900 0.110 0.000 1.189 122 G CA 0.463 45.614 45.100 0.085 0.000 0.796 122 G HN 0.511 nan 8.290 nan 0.000 0.532 123 E N -0.616 119.656 120.200 0.120 0.000 2.267 123 E HA -0.100 4.250 4.350 0.001 0.000 0.197 123 E C 1.866 178.594 176.600 0.214 0.000 0.998 123 E CA 0.478 56.957 56.400 0.132 0.000 0.830 123 E CB -0.118 29.637 29.700 0.092 0.000 0.751 123 E HN 0.464 nan 8.360 nan 0.000 0.491 124 F N 1.219 121.210 119.950 0.067 0.000 2.147 124 F HA -0.036 4.492 4.527 0.001 0.000 0.291 124 F C 2.087 177.978 175.800 0.151 0.000 1.093 124 F CA 1.213 59.272 58.000 0.097 0.000 1.263 124 F CB -0.253 38.767 39.000 0.034 0.000 1.036 124 F HN -0.152 nan 8.300 nan 0.000 0.481 125 Q N 0.266 119.947 119.800 -0.197 0.000 2.096 125 Q HA -0.168 4.172 4.340 0.001 0.000 0.204 125 Q C 2.340 178.417 176.000 0.129 0.000 0.982 125 Q CA 1.715 57.384 55.803 -0.224 0.000 0.850 125 Q CB -0.522 28.074 28.738 -0.238 0.000 0.901 125 Q HN 0.524 nan 8.270 nan 0.000 0.422 126 A N -0.227 122.663 122.820 0.117 0.000 2.015 126 A HA -0.185 4.135 4.320 0.001 0.000 0.219 126 A C 1.786 179.446 177.584 0.126 0.000 1.163 126 A CA 0.948 53.060 52.037 0.126 0.000 0.646 126 A CB -0.564 18.501 19.000 0.108 0.000 0.806 126 A HN 0.486 nan 8.150 nan 0.000 0.448 127 Y N 0.656 120.962 120.300 0.011 0.000 2.163 127 Y HA -0.117 4.433 4.550 0.001 0.000 0.288 127 Y C 1.905 177.801 175.900 -0.007 0.000 1.136 127 Y CA 1.619 59.728 58.100 0.015 0.000 1.147 127 Y CB -0.428 38.067 38.460 0.058 0.000 0.987 127 Y HN 0.223 nan 8.280 nan 0.000 0.509 128 L N 0.206 121.370 121.223 -0.098 0.000 1.990 128 L HA -0.287 4.053 4.340 0.001 0.000 0.213 128 L C 2.556 179.304 176.870 -0.204 0.000 1.072 128 L CA 2.238 56.984 54.840 -0.156 0.000 0.755 128 L CB -0.819 41.227 42.059 -0.022 0.000 0.889 128 L HN 0.266 nan 8.230 nan 0.000 0.432 129 E N 0.350 120.455 120.200 -0.159 0.000 2.110 129 E HA -0.274 4.077 4.350 0.001 0.000 0.193 129 E C 2.053 178.539 176.600 -0.190 0.000 0.988 129 E CA 1.551 57.803 56.400 -0.246 0.000 0.804 129 E CB 0.060 29.641 29.700 -0.198 0.000 0.745 129 E HN 0.684 nan 8.360 nan 0.000 0.458 130 E N -0.017 120.092 120.200 -0.151 0.000 2.072 130 E HA -0.176 4.175 4.350 0.001 0.000 0.190 130 E C 1.971 178.454 176.600 -0.196 0.000 0.982 130 E CA 0.653 56.971 56.400 -0.136 0.000 0.803 130 E CB -0.047 29.614 29.700 -0.065 0.000 0.755 130 E HN -0.029 nan 8.360 nan 0.000 0.453 131 K N 0.513 120.725 120.400 -0.314 0.000 2.103 131 K HA -0.026 4.294 4.320 0.001 0.000 0.204 131 K C 2.070 178.528 176.600 -0.238 0.000 1.052 131 K CA 0.429 56.521 56.287 -0.324 0.000 0.945 131 K CB -0.455 31.736 32.500 -0.516 0.000 0.722 131 K HN 0.173 nan 8.250 nan 0.000 0.443 132 L N 2.060 123.142 121.223 -0.234 0.000 2.127 132 L HA -0.190 4.151 4.340 0.001 0.000 0.211 132 L C 1.419 178.182 176.870 -0.178 0.000 1.089 132 L CA 1.701 56.419 54.840 -0.203 0.000 0.757 132 L CB -0.889 41.024 42.059 -0.244 0.000 0.899 132 L HN 0.170 nan 8.230 nan 0.000 0.434 133 N N -0.940 117.657 118.700 -0.172 0.000 2.290 133 N HA -0.091 4.650 4.740 0.001 0.000 0.179 133 N C 1.691 177.119 175.510 -0.137 0.000 1.016 133 N CA 0.689 53.653 53.050 -0.143 0.000 0.871 133 N CB -0.055 38.356 38.487 -0.128 0.000 0.987 133 N HN 0.355 nan 8.380 nan 0.000 0.431 134 E N 0.679 120.792 120.200 -0.145 0.000 2.086 134 E HA -0.192 4.158 4.350 0.001 0.000 0.200 134 E C 1.815 178.326 176.600 -0.148 0.000 1.012 134 E CA 0.980 57.291 56.400 -0.148 0.000 0.812 134 E CB -0.183 29.433 29.700 -0.141 0.000 0.743 134 E HN 0.352 nan 8.360 nan 0.000 0.453 135 I N 1.014 121.498 120.570 -0.143 0.000 2.076 135 I HA -0.329 3.842 4.170 0.001 0.000 0.237 135 I C 2.732 178.779 176.117 -0.116 0.000 1.059 135 I CA 1.235 62.456 61.300 -0.132 0.000 1.317 135 I CB -0.460 37.457 38.000 -0.138 0.000 1.037 135 I HN 0.065 nan 8.210 nan 0.000 0.398 136 K N 0.732 121.065 120.400 -0.113 0.000 2.127 136 K HA -0.275 4.046 4.320 0.001 0.000 0.212 136 K C 1.962 178.513 176.600 -0.082 0.000 1.050 136 K CA 1.938 58.169 56.287 -0.093 0.000 0.929 136 K CB -0.105 32.338 32.500 -0.096 0.000 0.715 136 K HN 0.367 nan 8.250 nan 0.000 0.457 137 E N 0.193 120.331 120.200 -0.102 0.000 2.158 137 E HA -0.131 4.220 4.350 0.001 0.000 0.191 137 E C 1.998 178.525 176.600 -0.121 0.000 0.982 137 E CA 0.463 56.801 56.400 -0.104 0.000 0.823 137 E CB -0.036 29.576 29.700 -0.147 0.000 0.766 137 E HN 0.191 nan 8.360 nan 0.000 0.468 138 L N 0.867 121.992 121.223 -0.163 0.000 2.131 138 L HA -0.049 4.291 4.340 0.001 0.000 0.206 138 L C 2.174 179.016 176.870 -0.047 0.000 1.087 138 L CA 1.089 55.825 54.840 -0.174 0.000 0.767 138 L CB -0.382 41.570 42.059 -0.177 0.000 0.917 138 L HN 0.045 nan 8.230 nan 0.000 0.441 139 L N -1.062 120.132 121.223 -0.049 0.000 1.976 139 L HA -0.128 4.213 4.340 0.001 0.000 0.209 139 L C 2.529 179.398 176.870 -0.001 0.000 1.071 139 L CA 1.440 56.263 54.840 -0.028 0.000 0.746 139 L CB -1.494 40.535 42.059 -0.050 0.000 0.890 139 L HN 0.406 nan 8.230 nan 0.000 0.432 140 G N -1.135 107.664 108.800 -0.003 0.000 2.505 140 G HA2 -0.361 3.600 3.960 0.001 0.000 0.220 140 G HA3 -0.361 3.600 3.960 0.001 0.000 0.220 140 G C 1.456 176.389 174.900 0.054 0.000 1.145 140 G CA 0.904 46.013 45.100 0.015 0.000 0.761 140 G HN 0.282 nan 8.290 nan 0.000 0.571 141 Y N 0.085 120.322 120.300 -0.105 0.000 2.333 141 Y HA -0.004 4.546 4.550 0.001 0.000 0.290 141 Y C 2.498 178.361 175.900 -0.062 0.000 1.144 141 Y CA 1.270 59.300 58.100 -0.115 0.000 1.228 141 Y CB -0.067 38.258 38.460 -0.225 0.000 0.985 141 Y HN 0.220 nan 8.280 nan 0.000 0.542 142 L N -1.101 120.163 121.223 0.070 0.000 2.168 142 L HA -0.040 4.301 4.340 0.001 0.000 0.203 142 L C 2.223 179.094 176.870 0.001 0.000 1.078 142 L CA 1.859 56.723 54.840 0.039 0.000 0.780 142 L CB -0.938 41.151 42.059 0.050 0.000 0.939 142 L HN 0.008 nan 8.230 nan 0.000 0.451 143 S N -0.475 115.222 115.700 -0.005 0.000 2.399 143 S HA -0.199 4.272 4.470 0.001 0.000 0.231 143 S C 1.793 176.377 174.600 -0.026 0.000 1.022 143 S CA 1.439 59.631 58.200 -0.013 0.000 0.983 143 S CB -0.482 62.709 63.200 -0.014 0.000 0.803 143 S HN 0.549 nan 8.310 nan 0.000 0.480 144 E N 1.211 121.381 120.200 -0.051 0.000 2.106 144 E HA -0.057 4.294 4.350 0.001 0.000 0.192 144 E C 2.020 178.579 176.600 -0.069 0.000 0.984 144 E CA 1.200 57.556 56.400 -0.073 0.000 0.806 144 E CB -0.061 29.564 29.700 -0.126 0.000 0.750 144 E HN 0.439 nan 8.360 nan 0.000 0.458 145 S N 0.457 116.115 115.700 -0.070 0.000 2.428 145 S HA -0.006 4.465 4.470 0.001 0.000 0.230 145 S C 0.993 175.591 174.600 -0.003 0.000 1.014 145 S CA 0.277 58.452 58.200 -0.043 0.000 0.957 145 S CB 0.019 63.201 63.200 -0.031 0.000 0.784 145 S HN 0.061 nan 8.310 nan 0.000 0.499 146 L N 0.000 121.225 121.223 0.004 0.000 2.949 146 L HA 0.000 4.341 4.340 0.001 0.000 0.249 146 L CA 0.000 54.854 54.840 0.024 0.000 0.813 146 L CB 0.000 42.073 42.059 0.024 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502