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 3ent_1_B DATA FIRST_RESID 24 DATA SEQUENCE DKMTIEVPVL TFVPVQVSAE LENRGcWVKF FDKKNFQGDS LFLSGPATLP DATA SEQUENCE RLIGPFGYDW ENKVRSVKVG PRANLTIFDN HNYRDEDKFL DAGANVANLS DATA SEQUENCE KEMGFFDNFR SMVLNcI 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.295 176.300 -0.009 0.000 2.045 24 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 24 D CB 0.000 40.803 40.800 0.006 0.000 0.688 25 K N 2.149 122.544 120.400 -0.009 0.000 2.379 25 K HA 0.489 4.816 4.320 0.010 0.000 0.284 25 K C 0.138 176.735 176.600 -0.006 0.000 1.044 25 K CA 0.267 56.548 56.287 -0.010 0.000 0.974 25 K CB 0.845 33.341 32.500 -0.006 0.000 0.962 25 K HN 0.326 nan 8.250 nan 0.000 0.474 26 M N 0.342 119.937 119.600 -0.009 0.000 2.788 26 M HA 0.268 4.754 4.480 0.010 0.000 0.291 26 M C -0.103 176.200 176.300 0.005 0.000 1.213 26 M CA -0.941 54.360 55.300 0.001 0.000 0.768 26 M CB 1.929 34.529 32.600 0.001 0.000 1.766 26 M HN 0.398 nan 8.290 nan 0.000 0.460 27 T N 1.480 116.042 114.554 0.013 0.000 2.930 27 T HA 0.302 4.658 4.350 0.010 0.000 0.306 27 T C -0.344 174.369 174.700 0.021 0.000 1.045 27 T CA -0.103 62.007 62.100 0.018 0.000 1.134 27 T CB -0.054 68.828 68.868 0.023 0.000 0.961 27 T HN 0.194 nan 8.240 nan 0.000 0.545 28 I N 4.257 124.840 120.570 0.022 0.000 2.291 28 I HA 0.328 4.505 4.170 0.010 0.000 0.292 28 I C 0.483 176.621 176.117 0.034 0.000 1.064 28 I CA 0.030 61.347 61.300 0.027 0.000 1.269 28 I CB -0.105 37.909 38.000 0.024 0.000 1.418 28 I HN 0.741 nan 8.210 nan 0.000 0.485 29 E N 4.267 124.494 120.200 0.045 0.000 2.409 29 E HA 0.578 4.934 4.350 0.010 0.000 0.280 29 E C -1.844 174.794 176.600 0.063 0.000 1.079 29 E CA -1.035 55.394 56.400 0.048 0.000 0.840 29 E CB 1.460 31.186 29.700 0.043 0.000 1.309 29 E HN 0.017 nan 8.360 nan 0.000 0.447 30 V N 2.404 122.354 119.914 0.061 0.000 2.370 30 V HA 0.403 4.529 4.120 0.010 0.000 0.279 30 V C -1.888 174.250 176.094 0.075 0.000 1.029 30 V CA -1.456 60.888 62.300 0.073 0.000 0.870 30 V CB 0.928 32.788 31.823 0.062 0.000 0.984 30 V HN 0.650 nan 8.190 nan 0.000 0.451 31 P HA 0.102 nan 4.420 nan 0.000 0.266 31 P C -0.662 176.684 177.300 0.077 0.000 1.195 31 P CA 0.038 63.194 63.100 0.093 0.000 0.768 31 P CB 0.779 32.555 31.700 0.127 0.000 0.838 32 V N 4.195 124.142 119.914 0.055 0.000 2.364 32 V HA 0.095 4.221 4.120 0.010 0.000 0.272 32 V C 0.625 176.724 176.094 0.009 0.000 1.036 32 V CA -0.805 61.512 62.300 0.028 0.000 0.880 32 V CB 0.934 32.767 31.823 0.016 0.000 0.991 32 V HN 0.423 nan 8.190 nan 0.000 0.460 33 L N 6.284 127.501 121.223 -0.011 0.000 2.361 33 L HA 0.511 4.857 4.340 0.010 0.000 0.278 33 L C 0.264 177.062 176.870 -0.121 0.000 1.113 33 L CA 1.364 56.166 54.840 -0.062 0.000 0.849 33 L CB 0.573 42.597 42.059 -0.059 0.000 1.155 33 L HN 0.831 nan 8.230 nan 0.000 0.452 34 T N 4.600 119.060 114.554 -0.156 0.000 2.900 34 T HA 0.458 4.814 4.350 0.010 0.000 0.303 34 T C -0.935 173.637 174.700 -0.213 0.000 1.142 34 T CA -0.287 61.737 62.100 -0.127 0.000 1.007 34 T CB 1.012 69.850 68.868 -0.051 0.000 1.156 34 T HN 0.215 nan 8.240 nan 0.000 0.490 35 F N 2.347 122.252 119.950 -0.076 0.000 2.411 35 F HA 0.591 5.122 4.527 0.007 0.000 0.352 35 F C 0.320 176.071 175.800 -0.081 0.000 1.123 35 F CA -0.616 57.334 58.000 -0.083 0.000 1.044 35 F CB 1.342 40.297 39.000 -0.075 0.000 1.135 35 F HN 0.365 nan 8.300 nan 0.000 0.461 36 V N 2.539 122.503 119.914 0.083 0.000 2.864 36 V HA 0.718 4.844 4.120 0.010 0.000 0.314 36 V C -2.480 173.603 176.094 -0.019 0.000 1.073 36 V CA -2.249 60.053 62.300 0.003 0.000 0.956 36 V CB 1.415 33.198 31.823 -0.068 0.000 1.023 36 V HN 0.536 nan 8.190 nan 0.000 0.435 37 P HA 0.284 nan 4.420 nan 0.000 0.274 37 P C 1.088 178.335 177.300 -0.087 0.000 1.237 37 P CA -0.198 62.872 63.100 -0.051 0.000 0.793 37 P CB 1.610 33.284 31.700 -0.044 0.000 0.977 38 V N 1.695 121.557 119.914 -0.088 0.000 2.370 38 V HA -0.320 3.806 4.120 0.010 0.000 0.252 38 V C 2.623 178.645 176.094 -0.120 0.000 1.068 38 V CA 2.239 64.470 62.300 -0.115 0.000 1.061 38 V CB -1.212 30.558 31.823 -0.088 0.000 0.656 38 V HN 0.564 nan 8.190 nan 0.000 0.455 39 Q N -0.357 119.390 119.800 -0.088 0.000 2.030 39 Q HA -0.168 4.178 4.340 0.010 0.000 0.204 39 Q C 2.219 178.165 176.000 -0.090 0.000 0.986 39 Q CA 2.078 57.835 55.803 -0.077 0.000 0.843 39 Q CB -0.831 27.875 28.738 -0.054 0.000 0.904 39 Q HN 0.521 nan 8.270 nan 0.000 0.420 40 V N 0.165 120.023 119.914 -0.092 0.000 2.343 40 V HA -0.274 3.852 4.120 0.010 0.000 0.247 40 V C 2.321 178.321 176.094 -0.155 0.000 1.051 40 V CA 1.859 64.102 62.300 -0.095 0.000 1.036 40 V CB -0.852 30.924 31.823 -0.079 0.000 0.654 40 V HN 0.436 nan 8.190 nan 0.000 0.451 41 S N -0.086 115.475 115.700 -0.233 0.000 2.370 41 S HA -0.226 4.250 4.470 0.010 0.000 0.226 41 S C 2.136 176.509 174.600 -0.378 0.000 1.033 41 S CA 1.777 59.722 58.200 -0.425 0.000 1.011 41 S CB -0.359 62.557 63.200 -0.473 0.000 0.852 41 S HN 0.624 nan 8.310 nan 0.000 0.457 42 A N 0.919 123.596 122.820 -0.239 0.000 1.902 42 A HA -0.115 4.211 4.320 0.010 0.000 0.217 42 A C 2.089 179.609 177.584 -0.107 0.000 1.181 42 A CA 1.808 53.743 52.037 -0.170 0.000 0.623 42 A CB -0.901 18.030 19.000 -0.115 0.000 0.818 42 A HN 0.761 nan 8.150 nan 0.000 0.443 43 E N -0.114 120.036 120.200 -0.084 0.000 2.051 43 E HA -0.177 4.180 4.350 0.010 0.000 0.192 43 E C 1.956 178.558 176.600 0.003 0.000 0.991 43 E CA 1.241 57.621 56.400 -0.032 0.000 0.799 43 E CB -0.208 29.475 29.700 -0.029 0.000 0.748 43 E HN 0.647 nan 8.360 nan 0.000 0.449 44 L N 0.507 121.720 121.223 -0.016 0.000 2.056 44 L HA -0.158 4.188 4.340 0.010 0.000 0.207 44 L C 2.712 179.702 176.870 0.201 0.000 1.078 44 L CA 1.379 56.272 54.840 0.089 0.000 0.749 44 L CB -0.483 41.624 42.059 0.081 0.000 0.901 44 L HN 0.239 nan 8.230 nan 0.000 0.433 45 E N 0.550 120.790 120.200 0.066 0.000 2.110 45 E HA -0.271 4.085 4.350 0.010 0.000 0.193 45 E C 1.907 178.626 176.600 0.198 0.000 0.988 45 E CA 1.413 57.791 56.400 -0.037 0.000 0.804 45 E CB 0.062 29.572 29.700 -0.317 0.000 0.745 45 E HN 0.359 nan 8.360 nan 0.000 0.458 46 N N 0.413 119.180 118.700 0.112 0.000 2.120 46 N HA -0.136 4.610 4.740 0.010 0.000 0.188 46 N C 1.595 177.202 175.510 0.161 0.000 1.024 46 N CA 1.175 54.299 53.050 0.122 0.000 0.852 46 N CB 0.055 38.576 38.487 0.056 0.000 1.003 46 N HN 0.075 nan 8.380 nan 0.000 0.424 47 R N -1.043 119.556 120.500 0.165 0.000 2.241 47 R HA 0.019 4.365 4.340 0.010 0.000 0.224 47 R C 1.391 177.787 176.300 0.161 0.000 1.101 47 R CA 0.849 57.034 56.100 0.141 0.000 0.995 47 R CB -0.200 30.174 30.300 0.124 0.000 0.870 47 R HN 0.410 nan 8.270 nan 0.000 0.463 48 G N 0.269 109.246 108.800 0.295 0.000 2.225 48 G HA2 -0.339 3.628 3.960 0.010 0.000 0.254 48 G HA3 -0.339 3.628 3.960 0.010 0.000 0.254 48 G C 0.290 175.103 174.900 -0.144 0.000 0.988 48 G CA 0.205 45.393 45.100 0.147 0.000 0.625 48 G HN 0.457 nan 8.290 nan 0.000 0.527 49 c N 4.574 123.184 118.600 0.017 0.000 2.298 49 c HA 0.704 5.280 4.570 0.010 0.000 0.451 49 c C 0.542 174.615 174.090 -0.030 0.000 1.028 49 c CA -0.097 56.177 56.329 -0.092 0.000 1.324 49 c CB -2.131 40.371 42.510 -0.013 0.000 1.534 49 c HN 0.568 nan 8.230 nan 0.000 0.528 50 W N 3.076 124.262 121.300 -0.189 0.000 3.042 50 W HA 0.783 5.449 4.660 0.009 0.000 0.342 50 W C -2.034 174.202 176.519 -0.472 0.000 1.240 50 W CA -1.010 56.093 57.345 -0.403 0.000 1.166 50 W CB 0.843 29.941 29.460 -0.604 0.000 1.469 50 W HN 0.025 nan 8.180 nan 0.000 0.579 51 V N 1.422 121.186 119.914 -0.249 0.000 2.932 51 V HA 0.403 4.529 4.120 0.010 0.000 0.307 51 V C -0.761 175.036 176.094 -0.495 0.000 1.147 51 V CA -1.071 61.014 62.300 -0.357 0.000 0.951 51 V CB 2.429 33.909 31.823 -0.571 0.000 1.031 51 V HN 0.505 nan 8.190 nan 0.000 0.426 52 K N 3.915 124.119 120.400 -0.328 0.000 2.413 52 K HA 0.616 4.942 4.320 0.010 0.000 0.257 52 K C -1.520 174.888 176.600 -0.321 0.000 0.946 52 K CA -0.252 55.798 56.287 -0.395 0.000 0.823 52 K CB 2.070 34.436 32.500 -0.224 0.000 1.109 52 K HN 0.498 nan 8.250 nan 0.000 0.427 53 F N 3.191 123.025 119.950 -0.193 0.000 2.404 53 F HA 0.402 4.936 4.527 0.012 0.000 0.354 53 F C -0.075 175.621 175.800 -0.174 0.000 1.122 53 F CA -1.056 56.931 58.000 -0.022 0.000 1.080 53 F CB 0.775 39.816 39.000 0.069 0.000 1.131 53 F HN 0.318 nan 8.300 nan 0.000 0.471 54 F N 1.436 121.591 119.950 0.342 0.000 2.425 54 F HA 0.185 4.718 4.527 0.010 0.000 0.331 54 F C 1.214 177.121 175.800 0.178 0.000 1.085 54 F CA -0.693 57.445 58.000 0.230 0.000 1.028 54 F CB 1.009 40.145 39.000 0.227 0.000 1.177 54 F HN 0.409 nan 8.300 nan 0.000 0.487 55 D N 0.939 121.523 120.400 0.307 0.000 2.219 55 D HA -0.069 4.577 4.640 0.010 0.000 0.205 55 D C 0.073 176.478 176.300 0.174 0.000 0.970 55 D CA 1.557 55.680 54.000 0.205 0.000 0.851 55 D CB 0.284 41.184 40.800 0.166 0.000 0.943 55 D HN 0.454 nan 8.370 nan 0.000 0.488 56 K N -0.624 119.891 120.400 0.191 0.000 2.346 56 K HA 0.424 4.750 4.320 0.010 0.000 0.238 56 K C -0.284 176.336 176.600 0.035 0.000 1.039 56 K CA -0.939 55.406 56.287 0.096 0.000 0.861 56 K CB 1.715 34.256 32.500 0.068 0.000 1.278 56 K HN -0.228 nan 8.250 nan 0.000 0.460 57 K N 0.897 121.270 120.400 -0.044 0.000 2.180 57 K HA 0.108 4.434 4.320 0.010 0.000 0.251 57 K C -0.294 176.123 176.600 -0.306 0.000 1.014 57 K CA 0.100 56.294 56.287 -0.156 0.000 0.913 57 K CB 0.142 32.571 32.500 -0.118 0.000 1.008 57 K HN 0.624 nan 8.250 nan 0.000 0.490 58 N N 0.704 119.049 118.700 -0.592 0.000 2.725 58 N HA -0.225 4.521 4.740 0.010 0.000 0.249 58 N C -0.993 173.997 175.510 -0.867 0.000 1.103 58 N CA 0.737 53.287 53.050 -0.834 0.000 0.707 58 N CB -1.640 36.635 38.487 -0.354 0.000 1.043 58 N HN 0.621 nan 8.380 nan 0.000 0.553 59 F N -3.264 116.455 119.950 -0.386 0.000 3.074 59 F HA -0.320 4.213 4.527 0.010 0.000 0.289 59 F C 0.746 176.164 175.800 -0.636 0.000 0.863 59 F CA 0.501 57.877 58.000 -1.040 0.000 1.121 59 F CB -1.503 36.817 39.000 -1.132 0.000 1.169 59 F HN 0.187 nan 8.300 nan 0.000 0.570 60 Q N 0.806 120.536 119.800 -0.118 0.000 2.180 60 Q HA 0.738 5.084 4.340 0.010 0.000 0.241 60 Q C 0.984 177.111 176.000 0.212 0.000 0.970 60 Q CA 0.399 56.233 55.803 0.053 0.000 0.919 60 Q CB 1.436 30.183 28.738 0.015 0.000 1.222 60 Q HN 0.518 nan 8.270 nan 0.000 0.482 61 G N 1.286 110.199 108.800 0.188 0.000 2.741 61 G HA2 -0.217 3.749 3.960 0.010 0.000 0.222 61 G HA3 -0.217 3.749 3.960 0.010 0.000 0.222 61 G C -0.964 174.084 174.900 0.246 0.000 1.364 61 G CA -0.146 45.069 45.100 0.191 0.000 0.866 61 G HN 0.741 nan 8.290 nan 0.000 0.555 62 D N -0.585 119.918 120.400 0.171 0.000 2.354 62 D HA 0.605 5.251 4.640 0.010 0.000 0.247 62 D C 0.620 176.964 176.300 0.072 0.000 1.138 62 D CA 0.310 54.382 54.000 0.120 0.000 0.958 62 D CB 1.371 42.219 40.800 0.079 0.000 1.144 62 D HN 1.275 nan 8.370 nan 0.000 0.458 63 S N -0.509 115.147 115.700 -0.073 0.000 2.588 63 S HA 0.533 5.010 4.470 0.010 0.000 0.275 63 S C -1.248 173.242 174.600 -0.182 0.000 1.130 63 S CA -1.188 56.850 58.200 -0.269 0.000 0.855 63 S CB 1.215 63.862 63.200 -0.922 0.000 1.116 63 S HN 0.555 nan 8.310 nan 0.000 0.472 64 L N 1.900 123.021 121.223 -0.170 0.000 2.295 64 L HA 0.746 5.092 4.340 0.010 0.000 0.285 64 L C -1.268 175.507 176.870 -0.158 0.000 1.035 64 L CA -0.675 54.071 54.840 -0.156 0.000 0.806 64 L CB 0.903 42.813 42.059 -0.248 0.000 1.214 64 L HN 0.778 nan 8.230 nan 0.000 0.426 65 F N 5.725 125.519 119.950 -0.260 0.000 2.427 65 F HA 0.693 5.225 4.527 0.009 0.000 0.346 65 F C -1.291 174.405 175.800 -0.175 0.000 1.120 65 F CA -0.585 57.273 58.000 -0.236 0.000 1.033 65 F CB 1.153 40.016 39.000 -0.229 0.000 1.126 65 F HN 0.344 nan 8.300 nan 0.000 0.462 66 L N 4.907 125.927 121.223 -0.338 0.000 2.356 66 L HA 0.438 4.784 4.340 0.010 0.000 0.277 66 L C -0.302 176.485 176.870 -0.139 0.000 0.996 66 L CA -0.397 54.369 54.840 -0.124 0.000 0.822 66 L CB 1.918 43.908 42.059 -0.115 0.000 1.256 66 L HN 0.531 nan 8.230 nan 0.000 0.413 67 S N 1.171 116.936 115.700 0.107 0.000 2.433 67 S HA 0.740 5.217 4.470 0.010 0.000 0.310 67 S C 0.257 174.914 174.600 0.094 0.000 1.097 67 S CA -0.533 57.767 58.200 0.166 0.000 1.103 67 S CB 0.812 64.188 63.200 0.294 0.000 0.992 67 S HN 0.764 nan 8.310 nan 0.000 0.469 68 G N 4.540 113.374 108.800 0.057 0.000 2.634 68 G HA2 0.479 4.445 3.960 0.010 0.000 0.255 68 G HA3 0.479 4.445 3.960 0.010 0.000 0.255 68 G C -2.478 172.452 174.900 0.051 0.000 1.205 68 G CA -1.006 44.119 45.100 0.041 0.000 0.884 68 G HN 0.580 nan 8.290 nan 0.000 0.549 69 P HA 0.541 nan 4.420 nan 0.000 0.279 69 P C -0.964 176.377 177.300 0.068 0.000 1.252 69 P CA -0.283 62.845 63.100 0.047 0.000 0.811 69 P CB 1.829 33.553 31.700 0.040 0.000 1.035 70 A N 0.413 123.285 122.820 0.087 0.000 2.488 70 A HA 0.566 4.892 4.320 0.010 0.000 0.295 70 A C -0.860 176.820 177.584 0.161 0.000 1.045 70 A CA -0.491 51.621 52.037 0.125 0.000 0.703 70 A CB 1.419 20.506 19.000 0.144 0.000 1.271 70 A HN 0.466 nan 8.150 nan 0.000 0.400 71 T N 2.935 117.593 114.554 0.174 0.000 2.815 71 T HA 0.626 4.982 4.350 0.010 0.000 0.289 71 T C -1.225 173.658 174.700 0.306 0.000 1.000 71 T CA -0.228 62.009 62.100 0.230 0.000 0.958 71 T CB -0.131 68.815 68.868 0.130 0.000 0.944 71 T HN 0.506 nan 8.240 nan 0.000 0.442 72 L N 8.530 129.984 121.223 0.384 0.000 2.377 72 L HA 0.422 4.769 4.340 0.010 0.000 0.270 72 L C -1.554 175.353 176.870 0.062 0.000 0.991 72 L CA -2.087 52.898 54.840 0.242 0.000 0.851 72 L CB 2.564 44.775 42.059 0.254 0.000 1.218 72 L HN 0.448 nan 8.230 nan 0.000 0.420 73 P HA -0.001 nan 4.420 nan 0.000 0.236 73 P C 0.054 177.179 177.300 -0.291 0.000 1.177 73 P CA 0.604 63.353 63.100 -0.585 0.000 0.773 73 P CB 0.598 32.013 31.700 -0.476 0.000 0.878 74 R N -0.731 119.665 120.500 -0.173 0.000 2.626 74 R HA 0.408 4.754 4.340 0.010 0.000 0.274 74 R C -0.956 175.164 176.300 -0.300 0.000 1.031 74 R CA -1.031 54.966 56.100 -0.172 0.000 0.898 74 R CB 1.391 31.588 30.300 -0.170 0.000 1.222 74 R HN -0.182 nan 8.270 nan 0.000 0.455 75 L N 4.822 125.696 121.223 -0.582 0.000 2.437 75 L HA 0.313 4.659 4.340 0.010 0.000 0.243 75 L C 0.048 176.183 176.870 -1.226 0.000 1.346 75 L CA 0.546 54.595 54.840 -1.318 0.000 1.233 75 L CB -1.031 39.914 42.059 -1.857 0.000 1.436 75 L HN 0.446 nan 8.230 nan 0.000 0.416 76 I N -2.755 117.537 120.570 -0.463 0.000 3.457 76 I HA 1.082 5.258 4.170 0.010 0.000 0.307 76 I C 0.266 176.513 176.117 0.216 0.000 1.138 76 I CA -0.964 60.252 61.300 -0.141 0.000 0.974 76 I CB 2.235 40.185 38.000 -0.083 0.000 1.324 76 I HN 0.173 nan 8.210 nan 0.000 0.485 77 G N 0.225 109.191 108.800 0.276 0.000 2.506 77 G HA2 0.578 4.544 3.960 0.010 0.000 0.292 77 G HA3 0.578 4.544 3.960 0.010 0.000 0.292 77 G C -3.324 171.730 174.900 0.257 0.000 1.425 77 G CA -1.114 44.193 45.100 0.344 0.000 0.788 77 G HN 0.455 nan 8.290 nan 0.000 0.490 78 P HA 0.269 nan 4.420 nan 0.000 0.267 78 P C 0.066 177.461 177.300 0.158 0.000 1.201 78 P CA 0.387 63.500 63.100 0.021 0.000 0.775 78 P CB -0.025 31.517 31.700 -0.264 0.000 0.854 79 F N -0.009 119.998 119.950 0.094 0.000 3.080 79 F HA -0.247 4.286 4.527 0.009 0.000 0.292 79 F C 1.342 177.205 175.800 0.105 0.000 0.891 79 F CA 0.060 58.108 58.000 0.082 0.000 1.086 79 F CB -2.247 36.790 39.000 0.063 0.000 1.095 79 F HN 0.717 nan 8.300 nan 0.000 0.633 80 G N -0.153 108.825 108.800 0.296 0.000 2.153 80 G HA2 -0.383 3.583 3.960 0.010 0.000 0.252 80 G HA3 -0.383 3.583 3.960 0.010 0.000 0.252 80 G C -0.060 175.014 174.900 0.291 0.000 0.994 80 G CA 0.139 45.373 45.100 0.223 0.000 0.698 80 G HN 0.725 nan 8.290 nan 0.000 0.521 81 Y N 1.273 121.676 120.300 0.171 0.000 2.544 81 Y HA 0.398 4.950 4.550 0.003 0.000 0.330 81 Y C -0.082 175.942 175.900 0.207 0.000 1.136 81 Y CA -0.170 58.049 58.100 0.198 0.000 1.417 81 Y CB 0.680 39.264 38.460 0.207 0.000 1.229 81 Y HN 0.166 nan 8.280 nan 0.000 0.532 82 D N 8.422 128.936 120.400 0.189 0.000 2.479 82 D HA 0.064 4.710 4.640 0.010 0.000 0.246 82 D C -0.903 175.351 176.300 -0.076 0.000 1.336 82 D CA -0.521 53.448 54.000 -0.052 0.000 0.967 82 D CB 0.395 41.187 40.800 -0.013 0.000 1.275 82 D HN 0.758 nan 8.370 nan 0.000 0.577 83 W N 3.527 124.575 121.300 -0.419 0.000 2.616 83 W HA 0.443 5.106 4.660 0.005 0.000 0.419 83 W C -0.113 176.236 176.519 -0.284 0.000 0.835 83 W CA -0.712 56.427 57.345 -0.342 0.000 2.483 83 W CB -0.613 28.565 29.460 -0.470 0.000 1.289 83 W HN 0.141 nan 8.180 nan 0.000 0.755 84 E N 1.784 121.769 120.200 -0.358 0.000 2.374 84 E HA 0.019 4.375 4.350 0.010 0.000 0.260 84 E C 0.668 177.149 176.600 -0.198 0.000 1.101 84 E CA -0.220 55.951 56.400 -0.382 0.000 0.907 84 E CB 0.369 29.883 29.700 -0.311 0.000 1.014 84 E HN 0.046 nan 8.360 nan 0.000 0.427 85 N N 1.464 120.046 118.700 -0.197 0.000 2.725 85 N HA -0.193 4.554 4.740 0.010 0.000 0.249 85 N C -0.018 175.475 175.510 -0.029 0.000 1.103 85 N CA 0.779 53.774 53.050 -0.092 0.000 0.707 85 N CB -0.427 38.024 38.487 -0.060 0.000 1.043 85 N HN 0.436 nan 8.380 nan 0.000 0.553 86 K N -0.555 119.834 120.400 -0.018 0.000 2.424 86 K HA 0.199 4.525 4.320 0.010 0.000 0.200 86 K C 0.534 177.192 176.600 0.097 0.000 1.279 86 K CA 0.265 56.592 56.287 0.067 0.000 0.918 86 K CB 0.371 32.953 32.500 0.136 0.000 1.287 86 K HN 0.010 nan 8.250 nan 0.000 0.502 87 V N 4.590 124.555 119.914 0.085 0.000 2.450 87 V HA 0.048 4.174 4.120 0.010 0.000 0.281 87 V C 1.349 177.532 176.094 0.148 0.000 1.019 87 V CA 0.449 62.837 62.300 0.147 0.000 1.062 87 V CB 0.578 32.469 31.823 0.114 0.000 0.979 87 V HN 0.204 nan 8.190 nan 0.000 0.477 88 R N 2.449 123.049 120.500 0.167 0.000 2.316 88 R HA 0.213 4.559 4.340 0.010 0.000 0.201 88 R C 0.570 176.925 176.300 0.091 0.000 0.888 88 R CA 0.566 56.733 56.100 0.111 0.000 1.041 88 R CB 0.850 31.201 30.300 0.084 0.000 1.115 88 R HN 0.792 nan 8.270 nan 0.000 0.559 89 S N -0.709 115.109 115.700 0.195 0.000 2.579 89 S HA 0.685 5.161 4.470 0.010 0.000 0.272 89 S C -0.664 174.233 174.600 0.496 0.000 1.141 89 S CA -0.756 57.554 58.200 0.184 0.000 0.843 89 S CB 2.618 65.752 63.200 -0.109 0.000 1.122 89 S HN -0.159 nan 8.310 nan 0.000 0.468 90 V N 0.667 120.883 119.914 0.503 0.000 3.049 90 V HA 0.650 4.776 4.120 0.010 0.000 0.309 90 V C -1.055 175.277 176.094 0.396 0.000 1.148 90 V CA -0.836 61.774 62.300 0.517 0.000 0.990 90 V CB 2.234 34.255 31.823 0.330 0.000 1.039 90 V HN 0.970 nan 8.190 nan 0.000 0.430 91 K N 1.736 122.297 120.400 0.268 0.000 2.507 91 K HA 0.722 5.048 4.320 0.010 0.000 0.252 91 K C -1.570 174.998 176.600 -0.052 0.000 0.943 91 K CA -0.626 55.718 56.287 0.095 0.000 0.808 91 K CB 2.577 35.194 32.500 0.195 0.000 1.142 91 K HN 0.448 nan 8.250 nan 0.000 0.426 92 V N 2.142 121.907 119.914 -0.248 0.000 2.427 92 V HA 0.340 4.466 4.120 0.010 0.000 0.286 92 V C 0.852 176.431 176.094 -0.859 0.000 1.034 92 V CA -0.732 61.276 62.300 -0.485 0.000 0.893 92 V CB 1.506 33.106 31.823 -0.372 0.000 0.982 92 V HN 0.930 nan 8.190 nan 0.000 0.452 93 G N 4.906 112.806 108.800 -1.500 0.000 2.664 93 G HA2 0.249 4.215 3.960 0.010 0.000 0.242 93 G HA3 0.249 4.215 3.960 0.010 0.000 0.242 93 G C -0.967 173.431 174.900 -0.836 0.000 1.225 93 G CA -0.631 43.290 45.100 -1.964 0.000 0.849 93 G HN 0.607 nan 8.290 nan 0.000 0.581 94 P HA -0.077 nan 4.420 nan 0.000 0.222 94 P C 0.732 177.907 177.300 -0.209 0.000 1.147 94 P CA 1.022 63.975 63.100 -0.245 0.000 0.790 94 P CB 0.350 31.991 31.700 -0.097 0.000 0.780 95 R N -0.616 119.732 120.500 -0.253 0.000 2.748 95 R HA 0.581 4.927 4.340 0.010 0.000 0.395 95 R C 0.012 176.199 176.300 -0.189 0.000 1.128 95 R CA -0.253 55.749 56.100 -0.162 0.000 1.042 95 R CB 1.127 31.374 30.300 -0.088 0.000 1.392 95 R HN 0.078 nan 8.270 nan 0.000 0.582 96 A N 0.748 123.406 122.820 -0.271 0.000 2.469 96 A HA 0.613 4.940 4.320 0.010 0.000 0.299 96 A C -1.145 176.301 177.584 -0.229 0.000 1.098 96 A CA -0.794 51.092 52.037 -0.252 0.000 0.737 96 A CB 1.495 20.271 19.000 -0.372 0.000 1.312 96 A HN 0.322 nan 8.150 nan 0.000 0.414 97 N N -0.050 118.545 118.700 -0.176 0.000 2.352 97 N HA 0.525 5.271 4.740 0.010 0.000 0.291 97 N C -1.787 173.589 175.510 -0.222 0.000 1.040 97 N CA -0.481 52.437 53.050 -0.220 0.000 0.864 97 N CB 2.181 40.698 38.487 0.051 0.000 1.440 97 N HN 0.517 nan 8.380 nan 0.000 0.483 98 L N 1.821 122.814 121.223 -0.384 0.000 2.346 98 L HA 0.614 4.960 4.340 0.010 0.000 0.276 98 L C -0.952 175.778 176.870 -0.233 0.000 1.006 98 L CA -0.007 54.700 54.840 -0.222 0.000 0.817 98 L CB 1.996 43.938 42.059 -0.196 0.000 1.272 98 L HN 0.439 nan 8.230 nan 0.000 0.421 99 T N 6.404 120.933 114.554 -0.042 0.000 2.890 99 T HA 0.542 4.898 4.350 0.010 0.000 0.295 99 T C -0.473 174.154 174.700 -0.122 0.000 0.993 99 T CA -0.332 61.725 62.100 -0.070 0.000 0.979 99 T CB 0.908 69.796 68.868 0.033 0.000 0.967 99 T HN 0.575 nan 8.240 nan 0.000 0.441 100 I N 0.251 120.688 120.570 -0.221 0.000 2.525 100 I HA 0.765 4.941 4.170 0.010 0.000 0.301 100 I C -1.410 174.687 176.117 -0.032 0.000 0.992 100 I CA -1.277 59.976 61.300 -0.079 0.000 1.162 100 I CB 0.929 38.650 38.000 -0.465 0.000 1.332 100 I HN 0.358 nan 8.210 nan 0.000 0.458 101 F N 2.514 122.673 119.950 0.349 0.000 2.522 101 F HA 0.366 4.898 4.527 0.009 0.000 0.324 101 F C 1.285 177.023 175.800 -0.103 0.000 1.077 101 F CA -0.686 57.441 58.000 0.211 0.000 0.944 101 F CB 0.927 40.014 39.000 0.145 0.000 1.175 101 F HN 0.472 nan 8.300 nan 0.000 0.468 102 D N 0.421 120.524 120.400 -0.496 0.000 2.224 102 D HA -0.104 4.543 4.640 0.010 0.000 0.205 102 D C 0.177 176.245 176.300 -0.386 0.000 0.965 102 D CA 1.107 54.575 54.000 -0.886 0.000 0.852 102 D CB 0.181 40.305 40.800 -1.127 0.000 0.947 102 D HN 0.610 nan 8.370 nan 0.000 0.494 103 N N -1.994 116.575 118.700 -0.219 0.000 2.545 103 N HA 0.174 4.920 4.740 0.010 0.000 0.289 103 N C -0.691 174.661 175.510 -0.264 0.000 1.279 103 N CA -0.705 52.189 53.050 -0.261 0.000 0.824 103 N CB 1.151 39.551 38.487 -0.144 0.000 1.395 103 N HN -0.085 nan 8.380 nan 0.000 0.526 104 H N 0.469 119.446 119.070 -0.156 0.000 2.660 104 H HA 0.173 4.734 4.556 0.009 0.000 0.374 104 H C -0.067 175.075 175.328 -0.311 0.000 1.291 104 H CA 0.139 56.047 56.048 -0.232 0.000 1.437 104 H CB 0.335 29.968 29.762 -0.215 0.000 1.509 104 H HN 0.550 nan 8.280 nan 0.000 0.614 105 N N 0.844 119.328 118.700 -0.360 0.000 2.727 105 N HA -0.256 4.490 4.740 0.010 0.000 0.249 105 N C -0.945 174.185 175.510 -0.632 0.000 1.048 105 N CA 1.224 53.912 53.050 -0.603 0.000 0.714 105 N CB -1.881 36.452 38.487 -0.257 0.000 0.959 105 N HN 0.808 nan 8.380 nan 0.000 0.544 106 Y N -3.076 116.925 120.300 -0.498 0.000 3.305 106 Y HA -0.340 4.218 4.550 0.013 0.000 0.212 106 Y C 0.844 176.412 175.900 -0.553 0.000 1.248 106 Y CA 0.583 57.951 58.100 -1.221 0.000 1.359 106 Y CB -2.018 35.783 38.460 -1.098 0.000 1.407 106 Y HN 0.269 nan 8.280 nan 0.000 0.572 107 R N 1.213 121.638 120.500 -0.125 0.000 2.598 107 R HA 0.405 4.751 4.340 0.010 0.000 0.279 107 R C 0.172 176.548 176.300 0.127 0.000 0.984 107 R CA -0.477 55.640 56.100 0.029 0.000 0.999 107 R CB 1.086 31.375 30.300 -0.019 0.000 1.114 107 R HN 0.265 nan 8.270 nan 0.000 0.493 108 D N 0.485 120.954 120.400 0.115 0.000 3.496 108 D HA -0.206 4.440 4.640 0.010 0.000 0.238 108 D C -0.620 175.776 176.300 0.160 0.000 1.707 108 D CA 0.841 54.896 54.000 0.092 0.000 1.150 108 D CB -0.434 40.367 40.800 0.003 0.000 0.759 108 D HN 0.606 nan 8.370 nan 0.000 0.936 109 E N 1.769 122.029 120.200 0.099 0.000 2.459 109 E HA 0.264 4.620 4.350 0.010 0.000 0.264 109 E C 0.208 176.975 176.600 0.280 0.000 1.055 109 E CA 0.661 57.172 56.400 0.185 0.000 0.957 109 E CB 0.271 30.115 29.700 0.239 0.000 0.952 109 E HN 0.423 nan 8.360 nan 0.000 0.448 110 D N 0.693 121.250 120.400 0.262 0.000 2.581 110 D HA 0.348 4.994 4.640 0.010 0.000 0.232 110 D C -0.801 175.532 176.300 0.055 0.000 1.143 110 D CA -0.965 53.071 54.000 0.060 0.000 0.881 110 D CB 1.541 42.153 40.800 -0.314 0.000 1.500 110 D HN 0.049 nan 8.370 nan 0.000 0.458 111 K N 0.930 121.291 120.400 -0.064 0.000 2.443 111 K HA 0.410 4.736 4.320 0.010 0.000 0.252 111 K C -1.366 175.227 176.600 -0.012 0.000 0.933 111 K CA -0.696 55.532 56.287 -0.098 0.000 0.792 111 K CB 2.226 34.592 32.500 -0.223 0.000 1.185 111 K HN 0.494 nan 8.250 nan 0.000 0.425 112 F N 2.801 122.695 119.950 -0.094 0.000 2.450 112 F HA 0.503 5.036 4.527 0.010 0.000 0.332 112 F C -1.162 174.624 175.800 -0.024 0.000 1.093 112 F CA -1.080 56.876 58.000 -0.072 0.000 1.003 112 F CB 0.862 39.822 39.000 -0.067 0.000 1.151 112 F HN 0.288 nan 8.300 nan 0.000 0.474 113 L N 5.818 126.475 121.223 -0.944 0.000 2.376 113 L HA 0.356 4.702 4.340 0.010 0.000 0.275 113 L C -0.272 176.033 176.870 -0.942 0.000 0.987 113 L CA -0.591 53.857 54.840 -0.653 0.000 0.828 113 L CB 1.426 43.257 42.059 -0.379 0.000 1.249 113 L HN 0.564 nan 8.230 nan 0.000 0.409 114 D N 1.577 121.684 120.400 -0.489 0.000 2.371 114 D HA 0.303 4.949 4.640 0.010 0.000 0.242 114 D C 0.211 176.368 176.300 -0.239 0.000 1.218 114 D CA -0.103 53.751 54.000 -0.244 0.000 0.945 114 D CB 1.226 42.029 40.800 0.005 0.000 1.137 114 D HN 0.621 nan 8.370 nan 0.000 0.464 115 A N -0.300 122.420 122.820 -0.165 0.000 2.498 115 A HA 0.403 4.729 4.320 0.010 0.000 0.239 115 A C 1.355 178.826 177.584 -0.188 0.000 1.068 115 A CA 0.667 52.582 52.037 -0.203 0.000 0.766 115 A CB -0.049 18.861 19.000 -0.150 0.000 1.003 115 A HN 0.777 nan 8.150 nan 0.000 0.497 116 G N 0.518 109.167 108.800 -0.251 0.000 2.184 116 G HA2 0.095 4.062 3.960 0.010 0.000 0.264 116 G HA3 0.095 4.062 3.960 0.010 0.000 0.264 116 G C 0.716 175.523 174.900 -0.156 0.000 0.975 116 G CA 0.706 45.690 45.100 -0.195 0.000 0.642 116 G HN 2.245 nan 8.290 nan 0.000 0.536 117 A N -0.391 122.330 122.820 -0.166 0.000 2.466 117 A HA 0.591 4.917 4.320 0.010 0.000 0.238 117 A C 0.390 177.914 177.584 -0.100 0.000 1.074 117 A CA 0.944 52.912 52.037 -0.116 0.000 0.774 117 A CB 0.182 19.101 19.000 -0.135 0.000 1.015 117 A HN 0.708 nan 8.150 nan 0.000 0.498 118 N N -1.037 117.644 118.700 -0.032 0.000 2.277 118 N HA 0.552 5.298 4.740 0.010 0.000 0.286 118 N C -1.918 173.653 175.510 0.103 0.000 1.140 118 N CA -0.699 52.377 53.050 0.043 0.000 0.799 118 N CB 2.508 41.018 38.487 0.039 0.000 1.596 118 N HN 0.320 nan 8.380 nan 0.000 0.473 119 V N 1.759 121.777 119.914 0.174 0.000 2.445 119 V HA 0.326 4.452 4.120 0.010 0.000 0.283 119 V C 0.605 176.712 176.094 0.021 0.000 1.014 119 V CA -0.446 61.855 62.300 0.003 0.000 0.852 119 V CB 1.053 32.666 31.823 -0.350 0.000 1.021 119 V HN 0.957 nan 8.190 nan 0.000 0.435 120 A N 3.509 126.277 122.820 -0.086 0.000 2.067 120 A HA 0.021 4.347 4.320 0.010 0.000 0.219 120 A C 1.059 178.461 177.584 -0.304 0.000 1.158 120 A CA 1.329 53.076 52.037 -0.483 0.000 0.661 120 A CB -0.102 18.669 19.000 -0.381 0.000 0.801 120 A HN 0.657 nan 8.150 nan 0.000 0.452 121 N N 0.058 118.675 118.700 -0.138 0.000 2.607 121 N HA 0.226 4.972 4.740 0.010 0.000 0.271 121 N C -1.760 173.731 175.510 -0.031 0.000 1.142 121 N CA -0.465 52.543 53.050 -0.071 0.000 0.810 121 N CB 0.977 39.446 38.487 -0.031 0.000 1.306 121 N HN 0.066 nan 8.380 nan 0.000 0.536 122 L N 3.492 124.690 121.223 -0.041 0.000 2.433 122 L HA 0.410 4.756 4.340 0.010 0.000 0.284 122 L C -0.380 176.539 176.870 0.082 0.000 1.120 122 L CA 0.395 55.207 54.840 -0.047 0.000 0.879 122 L CB -0.445 41.603 42.059 -0.020 0.000 1.232 122 L HN 0.611 nan 8.230 nan 0.000 0.454 123 S N 2.257 118.053 115.700 0.159 0.000 2.611 123 S HA 0.319 4.795 4.470 0.010 0.000 0.268 123 S C 0.468 175.183 174.600 0.193 0.000 1.156 123 S CA -0.643 57.657 58.200 0.168 0.000 0.817 123 S CB 1.072 64.337 63.200 0.109 0.000 1.122 123 S HN 0.472 nan 8.310 nan 0.000 0.466 124 K N 0.754 121.248 120.400 0.156 0.000 2.057 124 K HA -0.108 4.218 4.320 0.010 0.000 0.207 124 K C 1.622 178.255 176.600 0.055 0.000 1.049 124 K CA 1.974 58.330 56.287 0.115 0.000 0.931 124 K CB -0.390 32.185 32.500 0.125 0.000 0.714 124 K HN 0.713 nan 8.250 nan 0.000 0.440 125 E N 0.067 120.303 120.200 0.061 0.000 2.070 125 E HA -0.205 4.151 4.350 0.010 0.000 0.197 125 E C 1.529 178.145 176.600 0.026 0.000 1.004 125 E CA 1.364 57.786 56.400 0.036 0.000 0.805 125 E CB -0.080 29.644 29.700 0.040 0.000 0.744 125 E HN 0.296 nan 8.360 nan 0.000 0.451 126 M N -0.413 119.233 119.600 0.076 0.000 2.691 126 M HA 0.124 4.610 4.480 0.010 0.000 0.227 126 M C 0.999 177.284 176.300 -0.025 0.000 1.120 126 M CA 0.733 56.096 55.300 0.105 0.000 1.034 126 M CB -0.381 32.356 32.600 0.229 0.000 1.675 126 M HN 0.319 nan 8.290 nan 0.000 0.514 127 G N 0.183 108.885 108.800 -0.164 0.000 2.149 127 G HA2 -0.262 3.704 3.960 0.010 0.000 0.235 127 G HA3 -0.262 3.704 3.960 0.010 0.000 0.235 127 G C -0.050 174.310 174.900 -0.901 0.000 1.018 127 G CA -0.009 44.806 45.100 -0.474 0.000 0.728 127 G HN 0.433 nan 8.290 nan 0.000 0.508 128 F N -1.331 118.489 119.950 -0.217 0.000 3.336 128 F HA 0.829 5.362 4.527 0.010 0.000 0.214 128 F C 0.575 176.117 175.800 -0.429 0.000 1.614 128 F CA -1.058 56.664 58.000 -0.464 0.000 0.939 128 F CB 0.552 39.366 39.000 -0.311 0.000 1.865 128 F HN -0.020 nan 8.300 nan 0.000 0.306 129 F N 0.134 120.252 119.950 0.281 0.000 2.577 129 F HA 0.320 4.854 4.527 0.011 0.000 0.318 129 F C 0.316 176.207 175.800 0.152 0.000 1.065 129 F CA -0.893 57.209 58.000 0.170 0.000 0.929 129 F CB 1.555 40.661 39.000 0.176 0.000 1.237 129 F HN 0.226 nan 8.300 nan 0.000 0.468 130 D N 0.329 120.911 120.400 0.303 0.000 2.249 130 D HA -0.048 4.598 4.640 0.010 0.000 0.205 130 D C 0.161 176.542 176.300 0.135 0.000 0.962 130 D CA 1.371 55.474 54.000 0.172 0.000 0.860 130 D CB 0.053 40.917 40.800 0.107 0.000 0.955 130 D HN 0.374 nan 8.370 nan 0.000 0.505 131 N N 0.053 118.833 118.700 0.134 0.000 2.839 131 N HA 0.048 4.794 4.740 0.010 0.000 0.230 131 N C -1.126 174.365 175.510 -0.032 0.000 1.388 131 N CA -0.561 52.488 53.050 -0.002 0.000 0.747 131 N CB -0.137 38.298 38.487 -0.087 0.000 1.411 131 N HN -0.135 nan 8.380 nan 0.000 0.556 132 F N 0.670 120.636 119.950 0.027 0.000 2.553 132 F HA 0.398 4.935 4.527 0.017 0.000 0.356 132 F C 0.843 176.554 175.800 -0.148 0.000 1.142 132 F CA -0.195 57.810 58.000 0.008 0.000 1.322 132 F CB 0.929 40.056 39.000 0.211 0.000 1.126 132 F HN 0.231 nan 8.300 nan 0.000 0.599 133 R N 0.827 121.226 120.500 -0.168 0.000 2.476 133 R HA 0.243 4.589 4.340 0.010 0.000 0.276 133 R C -0.690 175.486 176.300 -0.207 0.000 0.941 133 R CA 0.310 56.168 56.100 -0.402 0.000 1.088 133 R CB 0.491 30.354 30.300 -0.729 0.000 1.216 133 R HN 0.861 nan 8.270 nan 0.000 0.533 134 S N 0.225 115.999 115.700 0.124 0.000 2.565 134 S HA 0.697 5.173 4.470 0.010 0.000 0.269 134 S C -0.697 174.265 174.600 0.602 0.000 1.153 134 S CA -1.061 57.235 58.200 0.159 0.000 0.835 134 S CB 2.069 65.150 63.200 -0.197 0.000 1.122 134 S HN 0.178 nan 8.310 nan 0.000 0.462 135 M N -0.288 119.672 119.600 0.601 0.000 2.643 135 M HA 0.820 5.306 4.480 0.010 0.000 0.276 135 M C -2.238 174.430 176.300 0.614 0.000 1.200 135 M CA -0.963 54.755 55.300 0.698 0.000 0.863 135 M CB 1.794 34.728 32.600 0.556 0.000 1.711 135 M HN 0.424 nan 8.290 nan 0.000 0.492 136 V N 2.350 122.563 119.914 0.499 0.000 2.525 136 V HA 0.525 4.651 4.120 0.010 0.000 0.299 136 V C -1.131 175.083 176.094 0.199 0.000 1.034 136 V CA -0.580 61.897 62.300 0.296 0.000 0.863 136 V CB 1.957 33.912 31.823 0.221 0.000 0.999 136 V HN 0.819 nan 8.190 nan 0.000 0.423 137 L N 5.857 127.167 121.223 0.146 0.000 2.295 137 L HA 0.576 4.922 4.340 0.010 0.000 0.281 137 L C -0.330 176.567 176.870 0.044 0.000 1.018 137 L CA -0.023 54.857 54.840 0.066 0.000 0.841 137 L CB 0.921 43.010 42.059 0.050 0.000 1.218 137 L HN 0.799 nan 8.230 nan 0.000 0.424 138 N N 3.184 121.902 118.700 0.030 0.000 2.443 138 N HA 0.494 5.240 4.740 0.010 0.000 0.293 138 N C -1.131 174.376 175.510 -0.005 0.000 1.159 138 N CA -0.670 52.397 53.050 0.028 0.000 0.904 138 N CB 1.942 40.463 38.487 0.056 0.000 1.214 138 N HN 0.549 nan 8.380 nan 0.000 0.513 139 c N 2.159 120.758 118.600 -0.002 0.000 2.366 139 c HA 0.640 5.216 4.570 0.010 0.000 0.345 139 c C 0.169 174.253 174.090 -0.009 0.000 1.209 139 c CA -0.648 55.670 56.329 -0.019 0.000 2.050 139 c CB -0.349 42.157 42.510 -0.007 0.000 2.359 139 c HN 0.651 nan 8.230 nan 0.000 0.527 140 I N 0.000 120.557 120.570 -0.022 0.000 2.984 140 I HA 0.000 4.176 4.170 0.010 0.000 0.288 140 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 140 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494