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 3lnj_1_C DATA FIRST_RESID 26 DATA SEQUENCE TLVRPKPLLL KLLKSVGAQK DTYTMKEVLF YLGQYIMTKR LYDEKQQHIV DATA SEQUENCE YCSNDLLGDL FGVPSFSVKE HRKIYTMIYR NLV 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.732 174.700 0.054 0.000 1.109 26 T CA 0.000 62.123 62.100 0.039 0.000 1.349 26 T CB 0.000 68.892 68.868 0.040 0.000 0.612 27 L N 3.575 124.827 121.223 0.048 0.000 2.289 27 L HA 0.805 5.147 4.340 0.003 0.000 0.285 27 L C 0.593 177.506 176.870 0.072 0.000 1.049 27 L CA -1.023 53.850 54.840 0.055 0.000 0.804 27 L CB 1.403 43.476 42.059 0.022 0.000 1.195 27 L HN 0.535 nan 8.230 nan 0.000 0.428 28 V N 1.416 121.395 119.914 0.109 0.000 2.975 28 V HA 0.640 4.762 4.120 0.003 0.000 0.318 28 V C -0.331 175.843 176.094 0.133 0.000 1.077 28 V CA -0.965 61.404 62.300 0.115 0.000 1.000 28 V CB 1.828 33.732 31.823 0.136 0.000 1.066 28 V HN 0.875 nan 8.190 nan 0.000 0.452 29 R N 2.214 122.775 120.500 0.101 0.000 2.487 29 R HA 0.481 4.823 4.340 0.003 0.000 0.288 29 R C -2.928 173.417 176.300 0.074 0.000 1.394 29 R CA -1.792 54.367 56.100 0.098 0.000 1.155 29 R CB 1.645 31.972 30.300 0.046 0.000 1.156 29 R HN 0.631 nan 8.270 nan 0.000 0.553 30 P HA -0.087 nan 4.420 nan 0.000 0.263 30 P C -0.602 176.700 177.300 0.004 0.000 1.175 30 P CA 0.286 63.402 63.100 0.026 0.000 0.761 30 P CB 0.576 32.273 31.700 -0.004 0.000 0.794 31 K N 4.729 125.112 120.400 -0.028 0.000 2.159 31 K HA 0.030 4.351 4.320 0.003 0.000 0.242 31 K C -1.509 175.074 176.600 -0.029 0.000 1.043 31 K CA -0.953 55.314 56.287 -0.032 0.000 0.856 31 K CB -0.672 31.799 32.500 -0.048 0.000 1.072 31 K HN 0.293 nan 8.250 nan 0.000 0.514 32 P HA -0.085 nan 4.420 nan 0.000 0.217 32 P C 1.122 178.398 177.300 -0.041 0.000 1.151 32 P CA 1.013 64.097 63.100 -0.026 0.000 0.828 32 P CB 0.202 31.889 31.700 -0.021 0.000 0.788 33 L N -1.228 119.968 121.223 -0.046 0.000 2.017 33 L HA -0.147 4.195 4.340 0.003 0.000 0.208 33 L C 2.327 179.136 176.870 -0.102 0.000 1.073 33 L CA 1.466 56.267 54.840 -0.065 0.000 0.745 33 L CB -1.156 40.871 42.059 -0.053 0.000 0.894 33 L HN 0.061 nan 8.230 nan 0.000 0.432 34 L N -0.073 121.094 121.223 -0.094 0.000 2.027 34 L HA -0.206 4.136 4.340 0.003 0.000 0.206 34 L C 2.406 179.186 176.870 -0.151 0.000 1.074 34 L CA 1.427 56.188 54.840 -0.130 0.000 0.745 34 L CB -0.667 41.342 42.059 -0.084 0.000 0.898 34 L HN 0.060 nan 8.230 nan 0.000 0.433 35 L N 0.200 121.363 121.223 -0.100 0.000 2.051 35 L HA -0.296 4.046 4.340 0.003 0.000 0.214 35 L C 2.633 179.445 176.870 -0.097 0.000 1.076 35 L CA 2.205 56.997 54.840 -0.080 0.000 0.758 35 L CB -0.894 41.154 42.059 -0.018 0.000 0.890 35 L HN 0.447 nan 8.230 nan 0.000 0.433 36 K N -0.755 119.589 120.400 -0.093 0.000 2.002 36 K HA -0.232 4.090 4.320 0.003 0.000 0.209 36 K C 2.280 178.799 176.600 -0.134 0.000 1.048 36 K CA 2.018 58.253 56.287 -0.088 0.000 0.930 36 K CB -0.466 31.989 32.500 -0.074 0.000 0.714 36 K HN 0.405 nan 8.250 nan 0.000 0.438 37 L N 1.302 122.391 121.223 -0.223 0.000 2.051 37 L HA -0.242 4.100 4.340 0.003 0.000 0.214 37 L C 2.137 178.835 176.870 -0.288 0.000 1.076 37 L CA 1.453 56.054 54.840 -0.398 0.000 0.758 37 L CB -0.155 41.546 42.059 -0.596 0.000 0.890 37 L HN 0.272 nan 8.230 nan 0.000 0.433 38 L N -0.860 120.218 121.223 -0.242 0.000 2.131 38 L HA -0.158 4.184 4.340 0.003 0.000 0.206 38 L C 2.608 179.343 176.870 -0.224 0.000 1.087 38 L CA 1.006 55.693 54.840 -0.256 0.000 0.767 38 L CB -0.486 41.323 42.059 -0.417 0.000 0.917 38 L HN 0.210 nan 8.230 nan 0.000 0.441 39 K N 0.165 120.478 120.400 -0.146 0.000 2.147 39 K HA -0.142 4.179 4.320 0.003 0.000 0.205 39 K C 2.249 178.830 176.600 -0.032 0.000 1.049 39 K CA 1.662 57.900 56.287 -0.082 0.000 0.936 39 K CB -0.096 32.378 32.500 -0.043 0.000 0.722 39 K HN 0.329 nan 8.250 nan 0.000 0.446 40 S N 0.281 115.974 115.700 -0.012 0.000 2.522 40 S HA -0.043 4.428 4.470 0.003 0.000 0.227 40 S C 1.359 176.016 174.600 0.095 0.000 0.986 40 S CA 0.641 58.871 58.200 0.049 0.000 0.929 40 S CB -0.054 63.196 63.200 0.083 0.000 0.769 40 S HN 0.109 nan 8.310 nan 0.000 0.529 41 V N -3.102 116.874 119.914 0.104 0.000 2.915 41 V HA 0.817 4.939 4.120 0.003 0.000 0.364 41 V C 1.109 177.342 176.094 0.233 0.000 1.354 41 V CA -0.187 62.220 62.300 0.179 0.000 1.213 41 V CB -0.697 31.273 31.823 0.245 0.000 1.268 41 V HN 0.592 nan 8.190 nan 0.000 0.557 42 G N -0.120 108.748 108.800 0.113 0.000 2.218 42 G HA2 -0.028 3.934 3.960 0.003 0.000 0.216 42 G HA3 -0.028 3.934 3.960 0.003 0.000 0.216 42 G C 0.523 175.431 174.900 0.014 0.000 0.994 42 G CA 0.048 45.227 45.100 0.131 0.000 0.637 42 G HN 1.662 nan 8.290 nan 0.000 0.505 43 A N -0.387 122.261 122.820 -0.286 0.000 2.445 43 A HA 0.683 5.004 4.320 0.003 0.000 0.242 43 A C 0.967 178.512 177.584 -0.065 0.000 1.075 43 A CA 1.596 53.412 52.037 -0.368 0.000 0.777 43 A CB 0.809 19.420 19.000 -0.649 0.000 1.013 43 A HN 0.452 nan 8.150 nan 0.000 0.493 44 Q N -0.164 119.643 119.800 0.012 0.000 2.313 44 Q HA 0.192 4.534 4.340 0.003 0.000 0.263 44 Q C 0.048 176.037 176.000 -0.019 0.000 0.820 44 Q CA 0.727 56.533 55.803 0.005 0.000 0.974 44 Q CB 0.292 29.031 28.738 0.002 0.000 1.156 44 Q HN 0.769 nan 8.270 nan 0.000 0.517 45 K N 0.426 120.768 120.400 -0.096 0.000 2.120 45 K HA 0.113 4.435 4.320 0.003 0.000 0.245 45 K C 0.147 176.613 176.600 -0.223 0.000 1.024 45 K CA 0.276 56.394 56.287 -0.282 0.000 0.906 45 K CB 0.445 32.597 32.500 -0.580 0.000 1.051 45 K HN -0.050 nan 8.250 nan 0.000 0.491 46 D N -0.169 120.105 120.400 -0.210 0.000 2.367 46 D HA -0.014 4.628 4.640 0.003 0.000 0.207 46 D C -0.069 176.178 176.300 -0.089 0.000 1.034 46 D CA 0.685 54.644 54.000 -0.069 0.000 0.861 46 D CB 0.460 41.234 40.800 -0.042 0.000 0.943 46 D HN 0.664 nan 8.370 nan 0.000 0.515 47 T N -2.009 112.316 114.554 -0.382 0.000 2.903 47 T HA 0.628 4.980 4.350 0.003 0.000 0.299 47 T C -1.074 173.250 174.700 -0.627 0.000 1.093 47 T CA -0.743 61.190 62.100 -0.278 0.000 1.002 47 T CB 2.138 70.925 68.868 -0.135 0.000 1.127 47 T HN -0.140 nan 8.240 nan 0.000 0.488 48 Y N -0.306 120.014 120.300 0.034 0.000 2.581 48 Y HA 0.568 5.120 4.550 0.003 0.000 0.337 48 Y C 0.676 176.616 175.900 0.067 0.000 1.108 48 Y CA -1.119 57.017 58.100 0.060 0.000 1.033 48 Y CB 1.821 40.330 38.460 0.083 0.000 1.318 48 Y HN 1.028 nan 8.280 nan 0.000 0.459 49 T N -1.013 113.680 114.554 0.232 0.000 2.868 49 T HA 0.122 4.473 4.350 0.003 0.000 0.292 49 T C 1.231 176.049 174.700 0.197 0.000 1.028 49 T CA -0.703 61.501 62.100 0.174 0.000 1.059 49 T CB 0.657 69.599 68.868 0.123 0.000 0.991 49 T HN 0.635 nan 8.240 nan 0.000 0.531 50 M N 0.886 120.585 119.600 0.164 0.000 2.106 50 M HA -0.115 4.367 4.480 0.003 0.000 0.259 50 M C 2.245 178.640 176.300 0.158 0.000 1.068 50 M CA 1.856 57.260 55.300 0.173 0.000 1.100 50 M CB -1.436 31.287 32.600 0.205 0.000 1.351 50 M HN 0.894 nan 8.290 nan 0.000 0.404 51 K N 0.443 120.925 120.400 0.137 0.000 2.049 51 K HA -0.251 4.071 4.320 0.003 0.000 0.219 51 K C 1.789 178.471 176.600 0.137 0.000 1.056 51 K CA 2.401 58.755 56.287 0.112 0.000 0.946 51 K CB -0.110 32.435 32.500 0.075 0.000 0.723 51 K HN 0.412 nan 8.250 nan 0.000 0.453 52 E N -0.419 119.890 120.200 0.183 0.000 2.077 52 E HA -0.163 4.189 4.350 0.003 0.000 0.193 52 E C 1.997 178.795 176.600 0.330 0.000 0.989 52 E CA 1.333 57.903 56.400 0.283 0.000 0.800 52 E CB 0.042 30.013 29.700 0.452 0.000 0.746 52 E HN 0.107 nan 8.360 nan 0.000 0.452 53 V N 1.419 121.460 119.914 0.211 0.000 2.343 53 V HA -0.264 3.858 4.120 0.003 0.000 0.247 53 V C 2.235 178.395 176.094 0.111 0.000 1.051 53 V CA 1.516 63.873 62.300 0.095 0.000 1.036 53 V CB -0.415 31.436 31.823 0.047 0.000 0.654 53 V HN 0.262 nan 8.190 nan 0.000 0.451 54 L N -1.429 119.856 121.223 0.103 0.000 2.027 54 L HA -0.160 4.181 4.340 0.003 0.000 0.206 54 L C 2.362 179.277 176.870 0.076 0.000 1.074 54 L CA 1.769 56.643 54.840 0.056 0.000 0.745 54 L CB -0.702 41.367 42.059 0.015 0.000 0.898 54 L HN 0.337 nan 8.230 nan 0.000 0.433 55 F N 0.354 120.267 119.950 -0.062 0.000 2.043 55 F HA -0.331 4.198 4.527 0.003 0.000 0.297 55 F C 2.432 178.116 175.800 -0.195 0.000 1.121 55 F CA 1.742 59.640 58.000 -0.170 0.000 1.199 55 F CB -0.587 38.228 39.000 -0.309 0.000 0.968 55 F HN -0.068 nan 8.300 nan 0.000 0.478 56 Y N -0.322 120.026 120.300 0.081 0.000 2.256 56 Y HA -0.206 4.345 4.550 0.003 0.000 0.288 56 Y C 2.229 178.085 175.900 -0.074 0.000 1.155 56 Y CA 1.454 59.528 58.100 -0.044 0.000 1.203 56 Y CB -0.980 37.481 38.460 0.003 0.000 0.980 56 Y HN 0.203 nan 8.280 nan 0.000 0.530 57 L N -0.175 121.096 121.223 0.081 0.000 2.027 57 L HA -0.042 4.300 4.340 0.003 0.000 0.206 57 L C 2.509 179.416 176.870 0.062 0.000 1.074 57 L CA 2.076 56.959 54.840 0.071 0.000 0.745 57 L CB -1.253 40.842 42.059 0.059 0.000 0.898 57 L HN 0.201 nan 8.230 nan 0.000 0.433 58 G N -1.211 107.566 108.800 -0.039 0.000 2.529 58 G HA2 -0.329 3.632 3.960 0.003 0.000 0.219 58 G HA3 -0.329 3.632 3.960 0.003 0.000 0.219 58 G C 1.385 176.210 174.900 -0.125 0.000 1.177 58 G CA 0.835 45.878 45.100 -0.095 0.000 0.773 58 G HN 0.456 nan 8.290 nan 0.000 0.573 59 Q N -0.497 119.145 119.800 -0.263 0.000 2.133 59 Q HA -0.205 4.137 4.340 0.003 0.000 0.208 59 Q C 2.219 178.207 176.000 -0.021 0.000 0.991 59 Q CA 1.722 57.401 55.803 -0.207 0.000 0.867 59 Q CB -0.658 27.938 28.738 -0.237 0.000 0.911 59 Q HN 0.708 nan 8.270 nan 0.000 0.417 60 Y N 0.680 120.940 120.300 -0.067 0.000 2.163 60 Y HA -0.137 4.415 4.550 0.002 0.000 0.288 60 Y C 2.139 178.027 175.900 -0.020 0.000 1.136 60 Y CA 1.103 59.184 58.100 -0.033 0.000 1.147 60 Y CB -0.303 38.135 38.460 -0.036 0.000 0.987 60 Y HN -0.006 nan 8.280 nan 0.000 0.509 61 I N -0.277 120.296 120.570 0.005 0.000 2.202 61 I HA -0.338 3.834 4.170 0.003 0.000 0.242 61 I C 2.710 178.821 176.117 -0.010 0.000 1.091 61 I CA 1.819 63.107 61.300 -0.021 0.000 1.368 61 I CB -0.334 37.729 38.000 0.104 0.000 1.058 61 I HN 0.332 nan 8.210 nan 0.000 0.410 62 M N 0.518 120.146 119.600 0.045 0.000 2.175 62 M HA -0.174 4.308 4.480 0.003 0.000 0.264 62 M C 2.385 178.702 176.300 0.028 0.000 1.063 62 M CA 2.225 57.605 55.300 0.134 0.000 1.119 62 M CB -0.281 32.342 32.600 0.038 0.000 1.377 62 M HN 0.378 nan 8.290 nan 0.000 0.415 63 T N -2.461 112.052 114.554 -0.068 0.000 3.055 63 T HA -0.024 4.328 4.350 0.003 0.000 0.265 63 T C 1.442 176.052 174.700 -0.150 0.000 1.111 63 T CA 0.772 62.819 62.100 -0.087 0.000 1.118 63 T CB -0.202 68.625 68.868 -0.068 0.000 0.909 63 T HN 0.453 nan 8.240 nan 0.000 0.501 64 K N 0.318 120.571 120.400 -0.244 0.000 2.358 64 K HA 0.316 4.637 4.320 0.003 0.000 0.197 64 K C 0.085 176.543 176.600 -0.236 0.000 1.025 64 K CA -0.412 55.713 56.287 -0.270 0.000 1.104 64 K CB 0.343 32.582 32.500 -0.435 0.000 0.855 64 K HN 0.149 nan 8.250 nan 0.000 0.531 65 R N 1.100 121.458 120.500 -0.237 0.000 3.264 65 R HA -0.165 4.177 4.340 0.003 0.000 0.251 65 R C 0.557 176.615 176.300 -0.403 0.000 0.971 65 R CA -0.075 55.771 56.100 -0.423 0.000 0.658 65 R CB -2.082 27.974 30.300 -0.406 0.000 1.095 65 R HN 0.227 nan 8.270 nan 0.000 0.443 66 L N -0.203 120.876 121.223 -0.241 0.000 2.291 66 L HA -0.052 4.290 4.340 0.003 0.000 0.214 66 L C 1.257 178.082 176.870 -0.075 0.000 1.120 66 L CA 0.617 55.382 54.840 -0.126 0.000 0.799 66 L CB -0.454 41.569 42.059 -0.061 0.000 0.925 66 L HN 0.333 nan 8.230 nan 0.000 0.446 67 Y N -0.556 119.706 120.300 -0.064 0.000 2.411 67 Y HA 0.210 4.762 4.550 0.003 0.000 0.333 67 Y C 0.434 176.342 175.900 0.014 0.000 1.186 67 Y CA -1.640 56.424 58.100 -0.059 0.000 1.381 67 Y CB -0.124 38.284 38.460 -0.087 0.000 1.273 67 Y HN -0.079 nan 8.280 nan 0.000 0.546 68 D N 2.716 123.239 120.400 0.205 0.000 2.493 68 D HA -0.096 4.546 4.640 0.003 0.000 0.240 68 D C 0.721 177.122 176.300 0.169 0.000 1.142 68 D CA 0.292 54.389 54.000 0.161 0.000 0.872 68 D CB 0.997 41.929 40.800 0.220 0.000 1.173 68 D HN 0.885 nan 8.370 nan 0.000 0.467 69 E N 3.465 123.695 120.200 0.051 0.000 2.058 69 E HA -0.180 4.172 4.350 0.003 0.000 0.194 69 E C 1.584 178.253 176.600 0.115 0.000 0.997 69 E CA 1.520 57.970 56.400 0.085 0.000 0.801 69 E CB 0.196 29.898 29.700 0.004 0.000 0.746 69 E HN 0.460 nan 8.360 nan 0.000 0.450 70 K N -0.683 119.764 120.400 0.079 0.000 2.137 70 K HA 0.071 4.393 4.320 0.003 0.000 0.202 70 K C 0.188 176.839 176.600 0.084 0.000 1.052 70 K CA 0.591 56.918 56.287 0.067 0.000 0.961 70 K CB 0.347 32.872 32.500 0.042 0.000 0.741 70 K HN 0.087 nan 8.250 nan 0.000 0.452 71 Q N 0.893 120.745 119.800 0.087 0.000 2.674 71 Q HA 0.148 4.490 4.340 0.003 0.000 0.249 71 Q C -0.186 175.839 176.000 0.043 0.000 1.011 71 Q CA -0.045 55.810 55.803 0.087 0.000 0.734 71 Q CB 1.743 30.508 28.738 0.045 0.000 1.201 71 Q HN 0.218 nan 8.270 nan 0.000 0.498 72 Q N 0.419 120.298 119.800 0.130 0.000 2.437 72 Q HA -0.137 4.205 4.340 0.003 0.000 0.210 72 Q C 1.508 177.516 176.000 0.013 0.000 0.972 72 Q CA 0.910 56.770 55.803 0.095 0.000 0.903 72 Q CB 0.163 28.904 28.738 0.004 0.000 0.967 72 Q HN 0.637 nan 8.270 nan 0.000 0.486 73 H N -0.565 118.478 119.070 -0.046 0.000 2.546 73 H HA 0.079 4.637 4.556 0.003 0.000 0.277 73 H C 0.524 175.784 175.328 -0.112 0.000 1.004 73 H CA 0.226 56.232 56.048 -0.070 0.000 1.231 73 H CB -0.189 29.550 29.762 -0.038 0.000 1.382 73 H HN 0.153 nan 8.280 nan 0.000 0.580 74 I N 2.328 122.630 120.570 -0.448 0.000 2.342 74 I HA 0.117 4.289 4.170 0.003 0.000 0.291 74 I C -0.323 175.542 176.117 -0.420 0.000 1.010 74 I CA -0.727 60.276 61.300 -0.496 0.000 1.308 74 I CB 2.021 39.683 38.000 -0.563 0.000 1.400 74 I HN -0.141 nan 8.210 nan 0.000 0.488 75 V N 7.388 126.919 119.914 -0.639 0.000 2.370 75 V HA 0.235 4.356 4.120 0.003 0.000 0.283 75 V C -0.740 175.007 176.094 -0.577 0.000 1.023 75 V CA -0.569 61.395 62.300 -0.559 0.000 0.857 75 V CB 0.975 32.276 31.823 -0.871 0.000 0.985 75 V HN 0.382 nan 8.190 nan 0.000 0.443 76 Y N 3.702 123.911 120.300 -0.151 0.000 2.385 76 Y HA 0.356 4.907 4.550 0.002 0.000 0.341 76 Y C 1.015 176.895 175.900 -0.035 0.000 0.965 76 Y CA -0.736 57.318 58.100 -0.077 0.000 1.180 76 Y CB 1.145 39.561 38.460 -0.072 0.000 1.139 76 Y HN 0.814 nan 8.280 nan 0.000 0.502 77 C N -1.818 117.568 119.300 0.144 0.000 3.115 77 C HA 0.184 4.646 4.460 0.003 0.000 0.277 77 C C 1.860 176.922 174.990 0.119 0.000 1.460 77 C CA -0.039 59.056 59.018 0.128 0.000 1.789 77 C CB -1.365 26.467 27.740 0.153 0.000 2.674 77 C HN 0.842 nan 8.230 nan 0.000 0.582 78 S N 2.207 117.986 115.700 0.131 0.000 2.399 78 S HA -0.183 4.288 4.470 0.003 0.000 0.231 78 S C 0.954 175.593 174.600 0.064 0.000 1.022 78 S CA 1.800 60.058 58.200 0.098 0.000 0.983 78 S CB -0.743 62.516 63.200 0.098 0.000 0.803 78 S HN 0.674 nan 8.310 nan 0.000 0.480 79 N N 1.884 120.614 118.700 0.051 0.000 2.322 79 N HA 0.378 5.119 4.740 0.003 0.000 0.216 79 N C -0.793 174.736 175.510 0.033 0.000 1.144 79 N CA 0.027 53.094 53.050 0.029 0.000 0.830 79 N CB 0.271 38.762 38.487 0.006 0.000 1.034 79 N HN 0.612 nan 8.380 nan 0.000 0.484 80 D N -1.408 119.022 120.400 0.051 0.000 2.581 80 D HA 0.179 4.821 4.640 0.003 0.000 0.232 80 D C 0.664 177.004 176.300 0.067 0.000 1.143 80 D CA -0.723 53.317 54.000 0.067 0.000 0.881 80 D CB 1.273 42.123 40.800 0.084 0.000 1.500 80 D HN -0.200 nan 8.370 nan 0.000 0.458 81 L N 2.930 124.199 121.223 0.077 0.000 2.064 81 L HA -0.108 4.234 4.340 0.003 0.000 0.216 81 L C 1.677 178.529 176.870 -0.030 0.000 1.077 81 L CA 1.844 56.698 54.840 0.023 0.000 0.766 81 L CB -0.868 41.197 42.059 0.010 0.000 0.890 81 L HN 0.703 nan 8.230 nan 0.000 0.435 82 L N -0.303 120.909 121.223 -0.018 0.000 2.131 82 L HA -0.003 4.339 4.340 0.003 0.000 0.210 82 L C 2.261 179.053 176.870 -0.129 0.000 1.092 82 L CA 1.993 56.728 54.840 -0.176 0.000 0.759 82 L CB -1.314 40.676 42.059 -0.115 0.000 0.903 82 L HN 0.316 nan 8.230 nan 0.000 0.435 83 G N -1.437 107.373 108.800 0.018 0.000 2.421 83 G HA2 -0.242 3.720 3.960 0.003 0.000 0.217 83 G HA3 -0.242 3.720 3.960 0.003 0.000 0.217 83 G C 1.420 176.373 174.900 0.088 0.000 1.143 83 G CA 0.602 45.757 45.100 0.092 0.000 0.784 83 G HN 0.441 nan 8.290 nan 0.000 0.541 84 D N 0.709 121.137 120.400 0.047 0.000 2.117 84 D HA -0.093 4.549 4.640 0.003 0.000 0.198 84 D C 2.651 178.981 176.300 0.049 0.000 0.982 84 D CA 1.347 55.372 54.000 0.041 0.000 0.828 84 D CB 0.136 40.947 40.800 0.019 0.000 0.967 84 D HN 0.378 nan 8.370 nan 0.000 0.464 85 L N -1.930 119.315 121.223 0.036 0.000 2.162 85 L HA 0.078 4.420 4.340 0.003 0.000 0.205 85 L C 2.225 179.245 176.870 0.250 0.000 1.086 85 L CA 0.989 55.880 54.840 0.085 0.000 0.778 85 L CB -1.058 41.015 42.059 0.023 0.000 0.928 85 L HN -0.199 nan 8.230 nan 0.000 0.446 86 F N 1.843 121.761 119.950 -0.053 0.000 2.259 86 F HA 0.282 4.810 4.527 0.002 0.000 0.298 86 F C 2.196 177.974 175.800 -0.037 0.000 1.088 86 F CA 0.493 58.446 58.000 -0.079 0.000 1.358 86 F CB -1.056 37.863 39.000 -0.136 0.000 1.040 86 F HN 0.353 nan 8.300 nan 0.000 0.505 87 G N 0.356 109.263 108.800 0.177 0.000 2.153 87 G HA2 -0.174 3.787 3.960 0.003 0.000 0.252 87 G HA3 -0.174 3.787 3.960 0.003 0.000 0.252 87 G C 0.062 175.029 174.900 0.111 0.000 0.994 87 G CA 0.374 45.538 45.100 0.107 0.000 0.698 87 G HN 0.637 nan 8.290 nan 0.000 0.521 88 V N -3.570 116.442 119.914 0.164 0.000 2.914 88 V HA 0.897 5.019 4.120 0.003 0.000 0.314 88 V C -0.973 175.230 176.094 0.182 0.000 1.084 88 V CA -1.410 60.987 62.300 0.162 0.000 0.963 88 V CB 2.027 33.962 31.823 0.187 0.000 1.025 88 V HN -0.034 nan 8.190 nan 0.000 0.432 89 P HA 0.107 nan 4.420 nan 0.000 0.231 89 P C 0.336 177.732 177.300 0.160 0.000 1.168 89 P CA 1.107 64.298 63.100 0.151 0.000 0.779 89 P CB 0.329 32.108 31.700 0.131 0.000 0.844 90 S N -0.807 114.978 115.700 0.142 0.000 2.611 90 S HA 0.646 5.118 4.470 0.003 0.000 0.270 90 S C -1.127 173.559 174.600 0.143 0.000 1.131 90 S CA -0.938 57.249 58.200 -0.021 0.000 0.826 90 S CB 0.864 63.852 63.200 -0.355 0.000 1.095 90 S HN 0.136 nan 8.310 nan 0.000 0.461 91 F N -1.484 118.412 119.950 -0.089 0.000 2.713 91 F HA 0.875 5.404 4.527 0.002 0.000 0.311 91 F C -0.794 174.976 175.800 -0.050 0.000 1.141 91 F CA -0.718 57.269 58.000 -0.022 0.000 0.939 91 F CB 1.240 40.285 39.000 0.076 0.000 1.325 91 F HN 0.790 nan 8.300 nan 0.000 0.453 92 S N 0.693 116.466 115.700 0.121 0.000 2.454 92 S HA 0.495 4.966 4.470 0.003 0.000 0.306 92 S C 0.457 175.187 174.600 0.217 0.000 1.100 92 S CA -0.521 57.703 58.200 0.040 0.000 1.087 92 S CB 1.583 64.855 63.200 0.120 0.000 1.019 92 S HN 0.736 nan 8.310 nan 0.000 0.480 93 V N 5.948 125.950 119.914 0.148 0.000 2.660 93 V HA -0.151 3.971 4.120 0.003 0.000 0.257 93 V C 2.041 178.311 176.094 0.295 0.000 1.088 93 V CA 1.725 64.160 62.300 0.226 0.000 1.106 93 V CB -0.685 31.211 31.823 0.121 0.000 0.686 93 V HN 0.809 nan 8.190 nan 0.000 0.481 94 K N 0.114 120.652 120.400 0.230 0.000 2.459 94 K HA 0.049 4.371 4.320 0.003 0.000 0.193 94 K C 0.525 177.161 176.600 0.060 0.000 1.030 94 K CA 0.194 56.561 56.287 0.133 0.000 1.026 94 K CB 0.079 32.592 32.500 0.023 0.000 0.809 94 K HN 0.547 nan 8.250 nan 0.000 0.504 95 E N 1.417 121.731 120.200 0.191 0.000 1.892 95 E HA 0.053 4.405 4.350 0.003 0.000 0.271 95 E C 0.214 176.957 176.600 0.238 0.000 1.146 95 E CA -0.154 56.333 56.400 0.145 0.000 1.096 95 E CB 0.101 29.890 29.700 0.149 0.000 1.155 95 E HN 0.356 nan 8.360 nan 0.000 0.458 96 H N 0.945 120.068 119.070 0.089 0.000 2.353 96 H HA -0.141 4.417 4.556 0.003 0.000 0.300 96 H C 2.301 177.739 175.328 0.183 0.000 1.090 96 H CA 0.789 56.908 56.048 0.120 0.000 1.327 96 H CB 0.257 30.133 29.762 0.190 0.000 1.383 96 H HN 0.239 nan 8.280 nan 0.000 0.508 97 R N 1.744 122.399 120.500 0.258 0.000 2.083 97 R HA -0.155 4.187 4.340 0.003 0.000 0.237 97 R C 2.317 178.678 176.300 0.102 0.000 1.137 97 R CA 1.647 57.853 56.100 0.177 0.000 0.951 97 R CB -0.056 30.294 30.300 0.083 0.000 0.851 97 R HN 0.172 nan 8.270 nan 0.000 0.434 98 K N 0.309 120.736 120.400 0.046 0.000 2.063 98 K HA -0.150 4.172 4.320 0.003 0.000 0.208 98 K C 2.053 178.546 176.600 -0.180 0.000 1.048 98 K CA 1.778 58.035 56.287 -0.050 0.000 0.928 98 K CB -0.113 32.369 32.500 -0.030 0.000 0.713 98 K HN 0.233 nan 8.250 nan 0.000 0.442 99 I N -0.050 120.423 120.570 -0.162 0.000 2.179 99 I HA -0.289 3.883 4.170 0.003 0.000 0.242 99 I C 1.870 177.778 176.117 -0.348 0.000 1.088 99 I CA 1.278 62.355 61.300 -0.372 0.000 1.357 99 I CB -0.293 37.543 38.000 -0.273 0.000 1.051 99 I HN 0.161 nan 8.210 nan 0.000 0.409 100 Y N 0.908 121.137 120.300 -0.117 0.000 2.224 100 Y HA -0.223 4.328 4.550 0.003 0.000 0.289 100 Y C 2.847 178.700 175.900 -0.078 0.000 1.146 100 Y CA 1.715 59.773 58.100 -0.071 0.000 1.182 100 Y CB -1.044 37.402 38.460 -0.023 0.000 0.983 100 Y HN 0.139 nan 8.280 nan 0.000 0.524 101 T N -0.208 114.371 114.554 0.041 0.000 2.737 101 T HA -0.199 4.153 4.350 0.003 0.000 0.265 101 T C 1.926 176.581 174.700 -0.076 0.000 1.038 101 T CA 1.615 63.717 62.100 0.004 0.000 1.144 101 T CB -0.352 68.501 68.868 -0.026 0.000 0.866 101 T HN 0.281 nan 8.240 nan 0.000 0.434 102 M N 0.217 119.636 119.600 -0.302 0.000 2.296 102 M HA 0.060 4.542 4.480 0.003 0.000 0.265 102 M C 2.079 178.141 176.300 -0.396 0.000 1.064 102 M CA 1.343 56.340 55.300 -0.505 0.000 1.109 102 M CB -0.524 31.390 32.600 -1.144 0.000 1.396 102 M HN 0.213 nan 8.290 nan 0.000 0.430 103 I N -1.169 119.221 120.570 -0.300 0.000 2.286 103 I HA -0.282 3.890 4.170 0.003 0.000 0.245 103 I C 2.465 178.597 176.117 0.024 0.000 1.104 103 I CA 1.156 62.410 61.300 -0.077 0.000 1.397 103 I CB -0.462 37.518 38.000 -0.033 0.000 1.072 103 I HN 0.207 nan 8.210 nan 0.000 0.417 104 Y N 2.829 123.114 120.300 -0.025 0.000 2.151 104 Y HA -0.333 4.219 4.550 0.002 0.000 0.284 104 Y C 2.575 178.471 175.900 -0.006 0.000 1.166 104 Y CA 1.800 59.901 58.100 0.002 0.000 1.163 104 Y CB -0.333 38.129 38.460 0.004 0.000 0.974 104 Y HN 0.115 nan 8.280 nan 0.000 0.511 105 R N -0.097 120.361 120.500 -0.069 0.000 2.241 105 R HA -0.090 4.252 4.340 0.003 0.000 0.224 105 R C 0.707 176.906 176.300 -0.169 0.000 1.101 105 R CA 1.473 57.484 56.100 -0.149 0.000 0.995 105 R CB -0.533 29.762 30.300 -0.010 0.000 0.870 105 R HN 0.353 nan 8.270 nan 0.000 0.463 106 N N 0.556 119.181 118.700 -0.125 0.000 2.321 106 N HA 0.216 4.957 4.740 0.003 0.000 0.242 106 N C -0.661 174.787 175.510 -0.104 0.000 1.141 106 N CA 0.118 53.120 53.050 -0.080 0.000 0.864 106 N CB 0.776 39.262 38.487 -0.002 0.000 1.100 106 N HN 0.148 nan 8.380 nan 0.000 0.510 107 L N 0.170 121.273 121.223 -0.199 0.000 2.333 107 L HA 0.605 4.947 4.340 0.003 0.000 0.263 107 L C -0.116 176.634 176.870 -0.200 0.000 1.014 107 L CA -0.942 53.805 54.840 -0.155 0.000 0.820 107 L CB 2.378 44.369 42.059 -0.113 0.000 1.352 107 L HN -0.283 nan 8.230 nan 0.000 0.421 108 V N 0.000 119.858 119.914 -0.093 0.000 2.409 108 V HA 0.000 4.122 4.120 0.003 0.000 0.244 108 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 108 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556