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 3h0m_1_L DATA FIRST_RESID 2 DATA SEQUENCE VDREWVLKIA KLARLELKEE EIEVFQKQLS DILDFIDQLK ELDTENVEPY DATA SEQUENCE IQEFEETPMR EDEPHPSLDR EKALMNAPER KDGFFVVPRV V 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.046 176.094 -0.080 0.000 1.182 2 V CA 0.000 62.137 62.300 -0.272 0.000 1.235 2 V CB 0.000 31.403 31.823 -0.699 0.000 1.184 3 D N 2.781 123.192 120.400 0.019 0.000 2.370 3 D HA 0.098 4.738 4.640 -0.000 0.000 0.235 3 D C 1.107 177.518 176.300 0.185 0.000 1.228 3 D CA 0.602 54.672 54.000 0.117 0.000 0.884 3 D CB 0.657 41.550 40.800 0.154 0.000 1.201 3 D HN 0.641 nan 8.370 nan 0.000 0.456 4 R N 1.131 121.711 120.500 0.133 0.000 2.070 4 R HA -0.172 4.168 4.340 -0.000 0.000 0.233 4 R C 1.800 178.187 176.300 0.145 0.000 1.137 4 R CA 1.669 57.847 56.100 0.129 0.000 0.945 4 R CB -0.106 30.243 30.300 0.081 0.000 0.845 4 R HN 0.588 nan 8.270 nan 0.000 0.430 5 E N -0.531 119.744 120.200 0.126 0.000 2.108 5 E HA -0.295 4.055 4.350 -0.000 0.000 0.203 5 E C 1.595 178.280 176.600 0.141 0.000 1.022 5 E CA 2.033 58.499 56.400 0.111 0.000 0.823 5 E CB -0.357 29.406 29.700 0.104 0.000 0.744 5 E HN 0.544 nan 8.360 nan 0.000 0.456 6 W N 0.390 121.701 121.300 0.019 0.000 2.354 6 W HA -0.244 4.416 4.660 0.000 0.000 0.315 6 W C 2.136 178.669 176.519 0.023 0.000 1.206 6 W CA 1.913 59.269 57.345 0.019 0.000 1.290 6 W CB -0.559 28.912 29.460 0.018 0.000 1.152 6 W HN -0.072 nan 8.180 nan 0.000 0.489 7 V N 1.330 121.441 119.914 0.328 0.000 2.324 7 V HA -0.363 3.757 4.120 -0.000 0.000 0.250 7 V C 2.337 178.415 176.094 -0.027 0.000 1.060 7 V CA 2.113 64.515 62.300 0.170 0.000 1.042 7 V CB -1.216 30.785 31.823 0.296 0.000 0.650 7 V HN 0.288 nan 8.190 nan 0.000 0.450 8 L N -0.309 120.917 121.223 0.006 0.000 1.994 8 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 8 L C 2.649 179.468 176.870 -0.085 0.000 1.071 8 L CA 2.140 56.967 54.840 -0.021 0.000 0.745 8 L CB -0.629 41.434 42.059 0.006 0.000 0.892 8 L HN 0.312 nan 8.230 nan 0.000 0.431 9 K N 0.313 120.638 120.400 -0.126 0.000 2.044 9 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 9 K C 2.066 178.519 176.600 -0.244 0.000 1.049 9 K CA 1.545 57.730 56.287 -0.169 0.000 0.927 9 K CB 0.028 32.418 32.500 -0.183 0.000 0.713 9 K HN 0.159 nan 8.250 nan 0.000 0.443 10 I N 1.182 121.509 120.570 -0.404 0.000 2.252 10 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 10 I C 2.592 178.565 176.117 -0.241 0.000 1.102 10 I CA 1.341 62.380 61.300 -0.434 0.000 1.385 10 I CB -1.609 35.929 38.000 -0.770 0.000 1.064 10 I HN 0.230 nan 8.210 nan 0.000 0.414 11 A N 0.834 123.549 122.820 -0.176 0.000 1.902 11 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 11 A C 2.460 180.002 177.584 -0.070 0.000 1.181 11 A CA 1.782 53.768 52.037 -0.085 0.000 0.623 11 A CB -0.611 18.373 19.000 -0.026 0.000 0.818 11 A HN 0.335 nan 8.150 nan 0.000 0.443 12 K N -0.472 119.883 120.400 -0.076 0.000 2.044 12 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 12 K C 1.910 178.472 176.600 -0.064 0.000 1.049 12 K CA 1.649 57.901 56.287 -0.059 0.000 0.927 12 K CB -0.349 32.117 32.500 -0.058 0.000 0.713 12 K HN 0.498 nan 8.250 nan 0.000 0.443 13 L N -0.074 121.096 121.223 -0.088 0.000 2.131 13 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 13 L C 2.193 179.023 176.870 -0.067 0.000 1.092 13 L CA 1.197 55.989 54.840 -0.080 0.000 0.759 13 L CB -0.243 41.754 42.059 -0.102 0.000 0.903 13 L HN 0.244 nan 8.230 nan 0.000 0.435 14 A N -1.575 121.202 122.820 -0.072 0.000 2.275 14 A HA 0.073 4.393 4.320 -0.000 0.000 0.212 14 A C 0.551 178.111 177.584 -0.039 0.000 1.201 14 A CA -0.271 51.732 52.037 -0.057 0.000 0.843 14 A CB 0.084 19.044 19.000 -0.066 0.000 0.873 14 A HN 0.319 nan 8.150 nan 0.000 0.492 15 R N -1.216 119.262 120.500 -0.036 0.000 3.209 15 R HA -0.143 4.197 4.340 -0.000 0.000 0.252 15 R C -1.193 175.100 176.300 -0.012 0.000 0.958 15 R CA 0.595 56.681 56.100 -0.023 0.000 0.651 15 R CB -2.778 27.510 30.300 -0.021 0.000 1.142 15 R HN 0.517 nan 8.270 nan 0.000 0.441 16 L N 0.351 121.569 121.223 -0.008 0.000 2.325 16 L HA 0.336 4.676 4.340 -0.000 0.000 0.281 16 L C 0.783 177.663 176.870 0.016 0.000 1.004 16 L CA -0.464 54.383 54.840 0.013 0.000 0.823 16 L CB 1.996 44.072 42.059 0.028 0.000 1.236 16 L HN 0.093 nan 8.230 nan 0.000 0.415 17 E N 4.565 124.776 120.200 0.018 0.000 1.893 17 E HA 0.277 4.627 4.350 -0.000 0.000 0.269 17 E C -0.738 175.878 176.600 0.026 0.000 1.129 17 E CA -0.432 55.977 56.400 0.016 0.000 0.904 17 E CB 0.519 30.224 29.700 0.009 0.000 1.077 17 E HN 0.496 nan 8.360 nan 0.000 0.407 18 L N 4.121 125.365 121.223 0.035 0.000 2.416 18 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 18 L C 0.561 177.439 176.870 0.014 0.000 1.161 18 L CA -0.012 54.855 54.840 0.044 0.000 0.845 18 L CB 0.678 42.783 42.059 0.078 0.000 1.119 18 L HN 0.423 nan 8.230 nan 0.000 0.464 19 K N 1.492 121.888 120.400 -0.007 0.000 2.154 19 K HA 0.022 4.342 4.320 -0.000 0.000 0.264 19 K C 0.706 177.286 176.600 -0.034 0.000 1.008 19 K CA -0.383 55.891 56.287 -0.021 0.000 0.937 19 K CB 0.999 33.480 32.500 -0.031 0.000 1.002 19 K HN 0.370 nan 8.250 nan 0.000 0.469 20 E N 1.910 122.094 120.200 -0.026 0.000 2.219 20 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 20 E C 0.788 177.360 176.600 -0.047 0.000 0.998 20 E CA 1.690 58.075 56.400 -0.025 0.000 0.818 20 E CB 0.131 29.821 29.700 -0.017 0.000 0.741 20 E HN 0.540 nan 8.360 nan 0.000 0.477 21 E N 0.354 120.514 120.200 -0.067 0.000 2.031 21 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 21 E C 2.030 178.527 176.600 -0.171 0.000 0.994 21 E CA 1.607 57.947 56.400 -0.098 0.000 0.800 21 E CB -0.212 29.430 29.700 -0.096 0.000 0.752 21 E HN 0.399 nan 8.360 nan 0.000 0.447 22 E N 0.453 120.514 120.200 -0.231 0.000 2.085 22 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 22 E C 2.157 178.565 176.600 -0.320 0.000 0.994 22 E CA 1.023 57.141 56.400 -0.469 0.000 0.801 22 E CB -0.253 29.219 29.700 -0.381 0.000 0.743 22 E HN 0.265 nan 8.360 nan 0.000 0.453 23 I N 1.348 121.863 120.570 -0.091 0.000 2.091 23 I HA -0.329 3.841 4.170 -0.000 0.000 0.239 23 I C 2.328 178.467 176.117 0.037 0.000 1.061 23 I CA 1.561 62.877 61.300 0.028 0.000 1.317 23 I CB -0.409 37.612 38.000 0.035 0.000 1.031 23 I HN 0.121 nan 8.210 nan 0.000 0.401 24 E N 0.277 120.470 120.200 -0.011 0.000 2.106 24 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 24 E C 2.340 178.942 176.600 0.004 0.000 0.984 24 E CA 1.176 57.578 56.400 0.004 0.000 0.806 24 E CB -0.049 29.643 29.700 -0.013 0.000 0.750 24 E HN 0.300 nan 8.360 nan 0.000 0.458 25 V N 0.788 120.662 119.914 -0.066 0.000 2.307 25 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 25 V C 1.873 178.023 176.094 0.094 0.000 1.045 25 V CA 1.509 63.769 62.300 -0.066 0.000 1.024 25 V CB -0.409 31.278 31.823 -0.227 0.000 0.651 25 V HN 0.209 nan 8.190 nan 0.000 0.449 26 F N 0.203 120.180 119.950 0.045 0.000 2.502 26 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 26 F C 2.409 178.261 175.800 0.087 0.000 1.111 26 F CA 0.499 58.539 58.000 0.068 0.000 1.445 26 F CB -0.915 38.135 39.000 0.083 0.000 1.081 26 F HN 0.241 nan 8.300 nan 0.000 0.558 27 Q N 0.044 119.989 119.800 0.243 0.000 2.079 27 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 27 Q C 2.389 178.440 176.000 0.085 0.000 0.974 27 Q CA 1.443 57.339 55.803 0.155 0.000 0.840 27 Q CB -0.080 28.723 28.738 0.109 0.000 0.898 27 Q HN 0.311 nan 8.270 nan 0.000 0.430 28 K N 0.445 120.894 120.400 0.081 0.000 2.044 28 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 28 K C 1.996 178.627 176.600 0.053 0.000 1.049 28 K CA 1.097 57.411 56.287 0.045 0.000 0.945 28 K CB 0.126 32.647 32.500 0.035 0.000 0.724 28 K HN 0.194 nan 8.250 nan 0.000 0.440 29 Q N 0.447 120.309 119.800 0.103 0.000 2.084 29 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 29 Q C 2.193 178.228 176.000 0.059 0.000 0.978 29 Q CA 1.430 57.289 55.803 0.094 0.000 0.844 29 Q CB -0.027 28.816 28.738 0.176 0.000 0.898 29 Q HN 0.307 nan 8.270 nan 0.000 0.426 30 L N -0.250 121.016 121.223 0.072 0.000 2.131 30 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 30 L C 2.447 179.287 176.870 -0.051 0.000 1.087 30 L CA 0.527 55.384 54.840 0.028 0.000 0.767 30 L CB -0.307 41.813 42.059 0.101 0.000 0.917 30 L HN 0.090 nan 8.230 nan 0.000 0.441 31 S N 0.092 115.744 115.700 -0.079 0.000 2.365 31 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 31 S C 1.548 176.121 174.600 -0.045 0.000 1.039 31 S CA 1.757 59.892 58.200 -0.107 0.000 1.033 31 S CB -0.328 62.820 63.200 -0.086 0.000 0.887 31 S HN 0.445 nan 8.310 nan 0.000 0.447 32 D N 1.234 121.627 120.400 -0.011 0.000 2.084 32 D HA -0.051 4.589 4.640 -0.000 0.000 0.194 32 D C 1.881 178.213 176.300 0.054 0.000 0.990 32 D CA 0.968 54.976 54.000 0.012 0.000 0.826 32 D CB -0.479 40.320 40.800 -0.003 0.000 0.971 32 D HN 0.370 nan 8.370 nan 0.000 0.453 33 I N 0.279 120.877 120.570 0.047 0.000 2.226 33 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 33 I C 2.144 178.339 176.117 0.130 0.000 1.100 33 I CA 0.427 61.794 61.300 0.111 0.000 1.374 33 I CB -0.116 37.925 38.000 0.068 0.000 1.057 33 I HN 0.003 nan 8.210 nan 0.000 0.413 34 L N 0.480 121.728 121.223 0.042 0.000 2.083 34 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 34 L C 2.077 178.956 176.870 0.015 0.000 1.083 34 L CA 1.874 56.717 54.840 0.006 0.000 0.752 34 L CB -1.088 40.924 42.059 -0.078 0.000 0.899 34 L HN 0.268 nan 8.230 nan 0.000 0.433 35 D N -1.610 118.809 120.400 0.031 0.000 2.149 35 D HA -0.209 4.431 4.640 -0.000 0.000 0.201 35 D C 2.083 178.435 176.300 0.088 0.000 0.972 35 D CA 0.856 54.880 54.000 0.039 0.000 0.835 35 D CB -0.194 40.627 40.800 0.036 0.000 0.966 35 D HN 0.258 nan 8.370 nan 0.000 0.476 36 F N 2.043 121.978 119.950 -0.024 0.000 2.126 36 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 36 F C 2.036 177.826 175.800 -0.016 0.000 1.096 36 F CA 1.101 59.090 58.000 -0.017 0.000 1.255 36 F CB -0.215 38.777 39.000 -0.014 0.000 0.997 36 F HN -0.047 nan 8.300 nan 0.000 0.479 37 I N -2.860 117.654 120.570 -0.092 0.000 3.860 37 I HA 0.148 4.318 4.170 -0.000 0.000 0.319 37 I C 0.605 176.640 176.117 -0.136 0.000 1.279 37 I CA 0.283 61.468 61.300 -0.192 0.000 1.220 37 I CB -0.590 37.386 38.000 -0.040 0.000 1.027 37 I HN -0.121 nan 8.210 nan 0.000 0.428 38 D N 2.259 122.603 120.400 -0.093 0.000 2.885 38 D HA 0.014 4.654 4.640 -0.000 0.000 0.234 38 D C 1.020 177.273 176.300 -0.079 0.000 1.129 38 D CA 0.256 54.216 54.000 -0.067 0.000 0.991 38 D CB 0.290 41.065 40.800 -0.042 0.000 1.137 38 D HN 0.403 nan 8.370 nan 0.000 0.459 39 Q N -0.040 119.698 119.800 -0.103 0.000 2.281 39 Q HA 0.146 4.486 4.340 -0.000 0.000 0.215 39 Q C 1.797 177.756 176.000 -0.067 0.000 0.867 39 Q CA 0.016 55.762 55.803 -0.094 0.000 0.940 39 Q CB 0.678 29.335 28.738 -0.134 0.000 1.111 39 Q HN 0.479 nan 8.270 nan 0.000 0.513 40 L N 0.202 121.390 121.223 -0.059 0.000 2.375 40 L HA 0.022 4.362 4.340 -0.000 0.000 0.215 40 L C 1.969 178.821 176.870 -0.029 0.000 1.108 40 L CA 0.441 55.256 54.840 -0.043 0.000 0.830 40 L CB -0.144 41.892 42.059 -0.039 0.000 0.959 40 L HN 0.077 nan 8.230 nan 0.000 0.457 41 K N 0.893 121.277 120.400 -0.026 0.000 2.127 41 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 41 K C 1.813 178.403 176.600 -0.017 0.000 1.047 41 K CA 1.892 58.168 56.287 -0.018 0.000 0.927 41 K CB -0.192 32.297 32.500 -0.018 0.000 0.716 41 K HN 0.410 nan 8.250 nan 0.000 0.450 42 E N 0.567 120.755 120.200 -0.021 0.000 2.209 42 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 42 E C 0.321 176.913 176.600 -0.015 0.000 0.993 42 E CA 0.527 56.916 56.400 -0.018 0.000 0.819 42 E CB -0.147 29.539 29.700 -0.022 0.000 0.745 42 E HN 0.253 nan 8.360 nan 0.000 0.477 43 L N 1.275 122.489 121.223 -0.015 0.000 2.379 43 L HA 0.219 4.559 4.340 -0.000 0.000 0.269 43 L C -0.067 176.800 176.870 -0.006 0.000 1.084 43 L CA -0.748 54.085 54.840 -0.011 0.000 0.802 43 L CB 0.918 42.970 42.059 -0.012 0.000 1.175 43 L HN -0.086 nan 8.230 nan 0.000 0.448 44 D N -0.120 120.278 120.400 -0.003 0.000 2.317 44 D HA 0.223 4.863 4.640 -0.000 0.000 0.234 44 D C 0.469 176.771 176.300 0.002 0.000 1.112 44 D CA -0.323 53.677 54.000 -0.001 0.000 0.840 44 D CB 1.131 41.931 40.800 -0.001 0.000 1.078 44 D HN 0.593 nan 8.370 nan 0.000 0.486 45 T N -0.080 114.476 114.554 0.004 0.000 3.043 45 T HA 0.128 4.478 4.350 -0.000 0.000 0.272 45 T C 0.252 174.957 174.700 0.009 0.000 0.990 45 T CA -0.561 61.544 62.100 0.008 0.000 0.897 45 T CB 0.035 68.909 68.868 0.010 0.000 1.111 45 T HN 0.242 nan 8.240 nan 0.000 0.529 46 E N 3.542 123.745 120.200 0.006 0.000 2.652 46 E HA 0.003 4.353 4.350 -0.000 0.000 0.255 46 E C 0.326 176.929 176.600 0.006 0.000 0.952 46 E CA 0.316 56.720 56.400 0.006 0.000 0.947 46 E CB -0.066 29.636 29.700 0.004 0.000 0.912 46 E HN 0.390 nan 8.360 nan 0.000 0.489 47 N N -0.029 118.675 118.700 0.006 0.000 2.925 47 N HA -0.162 4.578 4.740 -0.000 0.000 0.244 47 N C -0.789 174.726 175.510 0.007 0.000 1.000 47 N CA 0.680 53.733 53.050 0.005 0.000 0.895 47 N CB -0.866 37.623 38.487 0.003 0.000 1.119 47 N HN 0.178 nan 8.380 nan 0.000 0.569 48 V N 1.546 121.466 119.914 0.011 0.000 2.398 48 V HA 0.245 4.365 4.120 -0.000 0.000 0.286 48 V C 0.481 176.587 176.094 0.019 0.000 1.026 48 V CA -0.641 61.668 62.300 0.016 0.000 0.868 48 V CB 2.272 34.108 31.823 0.021 0.000 0.982 48 V HN -0.028 nan 8.190 nan 0.000 0.443 49 E N 5.435 125.646 120.200 0.017 0.000 2.289 49 E HA 0.288 4.638 4.350 -0.000 0.000 0.278 49 E C -2.111 174.511 176.600 0.035 0.000 1.032 49 E CA -1.517 54.894 56.400 0.018 0.000 0.854 49 E CB 0.885 30.588 29.700 0.004 0.000 1.046 49 E HN 0.498 nan 8.360 nan 0.000 0.409 50 P HA -0.129 nan 4.420 nan 0.000 0.264 50 P C -0.327 177.026 177.300 0.089 0.000 1.179 50 P CA 0.248 63.392 63.100 0.073 0.000 0.763 50 P CB 0.131 31.867 31.700 0.061 0.000 0.806 51 Y N 3.509 123.822 120.300 0.021 0.000 2.721 51 Y HA 0.141 4.691 4.550 -0.000 0.000 0.329 51 Y C 0.292 176.214 175.900 0.038 0.000 1.211 51 Y CA 0.527 58.642 58.100 0.027 0.000 1.512 51 Y CB -0.078 38.393 38.460 0.019 0.000 1.249 51 Y HN 0.153 nan 8.280 nan 0.000 0.549 52 I N 5.969 126.238 120.570 -0.501 0.000 2.730 52 I HA 0.221 4.391 4.170 -0.000 0.000 0.298 52 I C -0.803 174.980 176.117 -0.558 0.000 1.089 52 I CA -1.430 59.681 61.300 -0.315 0.000 1.041 52 I CB 2.109 40.089 38.000 -0.033 0.000 1.235 52 I HN 0.560 nan 8.210 nan 0.000 0.423 53 Q N 3.804 123.475 119.800 -0.215 0.000 2.395 53 Q HA 0.184 4.524 4.340 -0.000 0.000 0.271 53 Q C -0.546 175.502 176.000 0.079 0.000 1.026 53 Q CA -0.151 55.611 55.803 -0.069 0.000 0.900 53 Q CB 1.280 30.057 28.738 0.066 0.000 1.266 53 Q HN 0.476 nan 8.270 nan 0.000 0.430 54 E N 2.226 122.462 120.200 0.060 0.000 2.338 54 E HA 0.256 4.606 4.350 -0.000 0.000 0.272 54 E C -1.021 175.717 176.600 0.231 0.000 1.029 54 E CA -0.091 56.363 56.400 0.090 0.000 0.872 54 E CB 0.496 30.195 29.700 -0.002 0.000 1.015 54 E HN 0.516 nan 8.360 nan 0.000 0.417 55 F N 0.875 120.800 119.950 -0.041 0.000 2.635 55 F HA 0.289 4.816 4.527 0.000 0.000 0.314 55 F C 0.325 176.112 175.800 -0.022 0.000 1.119 55 F CA -0.968 57.017 58.000 -0.025 0.000 1.000 55 F CB 0.849 39.836 39.000 -0.022 0.000 1.278 55 F HN 0.215 nan 8.300 nan 0.000 0.446 56 E N 1.317 121.511 120.200 -0.010 0.000 2.016 56 E HA 0.070 4.420 4.350 -0.000 0.000 0.190 56 E C -0.382 176.183 176.600 -0.058 0.000 0.985 56 E CA 1.666 58.015 56.400 -0.086 0.000 0.802 56 E CB 0.169 29.859 29.700 -0.017 0.000 0.762 56 E HN 0.761 nan 8.360 nan 0.000 0.448 57 E N -0.435 119.837 120.200 0.119 0.000 2.266 57 E HA 0.279 4.629 4.350 -0.000 0.000 0.268 57 E C -1.114 175.666 176.600 0.299 0.000 0.879 57 E CA -0.551 55.946 56.400 0.161 0.000 0.762 57 E CB 1.922 31.674 29.700 0.085 0.000 1.199 57 E HN -0.043 nan 8.360 nan 0.000 0.422 58 T N 3.880 118.602 114.554 0.281 0.000 2.871 58 T HA 0.090 4.440 4.350 -0.000 0.000 0.296 58 T C -2.216 172.526 174.700 0.070 0.000 0.998 58 T CA -0.728 61.464 62.100 0.154 0.000 1.162 58 T CB -0.126 68.810 68.868 0.112 0.000 0.947 58 T HN 0.136 nan 8.240 nan 0.000 0.536 59 P HA 0.385 nan 4.420 nan 0.000 0.276 59 P C -0.504 176.797 177.300 0.002 0.000 1.253 59 P CA -0.041 63.064 63.100 0.009 0.000 0.766 59 P CB 0.446 32.137 31.700 -0.015 0.000 0.845 60 M N 1.985 121.593 119.600 0.013 0.000 2.631 60 M HA 0.487 4.967 4.480 -0.000 0.000 0.288 60 M C -0.204 176.105 176.300 0.015 0.000 1.260 60 M CA -0.856 54.451 55.300 0.011 0.000 0.842 60 M CB 3.420 36.028 32.600 0.013 0.000 1.743 60 M HN 0.163 nan 8.290 nan 0.000 0.461 61 R N 1.069 121.577 120.500 0.013 0.000 2.599 61 R HA 0.364 4.704 4.340 -0.000 0.000 0.295 61 R C -0.955 175.347 176.300 0.002 0.000 0.963 61 R CA -0.604 55.508 56.100 0.019 0.000 0.883 61 R CB 1.511 31.829 30.300 0.029 0.000 1.171 61 R HN 0.562 nan 8.270 nan 0.000 0.450 62 E N 1.838 122.038 120.200 0.000 0.000 2.436 62 E HA -0.102 4.248 4.350 -0.000 0.000 0.262 62 E C -0.518 176.053 176.600 -0.048 0.000 1.063 62 E CA 0.342 56.731 56.400 -0.018 0.000 0.944 62 E CB 0.538 30.229 29.700 -0.014 0.000 0.950 62 E HN 0.541 nan 8.360 nan 0.000 0.444 63 D N 1.808 122.179 120.400 -0.048 0.000 2.845 63 D HA 0.052 4.692 4.640 -0.000 0.000 0.235 63 D C -0.857 175.391 176.300 -0.086 0.000 1.158 63 D CA 0.024 53.987 54.000 -0.062 0.000 0.990 63 D CB -0.230 40.547 40.800 -0.039 0.000 1.094 63 D HN 0.198 nan 8.370 nan 0.000 0.486 64 E N 1.332 121.444 120.200 -0.146 0.000 2.187 64 E HA 0.411 4.761 4.350 -0.000 0.000 0.268 64 E C -2.188 174.231 176.600 -0.303 0.000 0.896 64 E CA -2.028 54.266 56.400 -0.177 0.000 0.766 64 E CB 1.403 31.013 29.700 -0.151 0.000 1.142 64 E HN 0.205 nan 8.360 nan 0.000 0.408 65 P HA 0.068 nan 4.420 nan 0.000 0.268 65 P C -1.107 176.098 177.300 -0.159 0.000 1.205 65 P CA 0.123 63.129 63.100 -0.158 0.000 0.771 65 P CB 0.492 32.157 31.700 -0.059 0.000 0.858 66 H N 1.301 120.370 119.070 -0.001 0.000 2.538 66 H HA 0.340 4.896 4.556 -0.000 0.000 0.353 66 H C -1.917 173.411 175.328 -0.001 0.000 1.109 66 H CA -2.112 53.935 56.048 -0.001 0.000 1.192 66 H CB 0.205 29.967 29.762 -0.000 0.000 1.555 66 H HN 0.285 nan 8.280 nan 0.000 0.518 67 P HA -0.035 nan 4.420 nan 0.000 0.257 67 P C 0.205 177.536 177.300 0.053 0.000 1.162 67 P CA 0.487 63.625 63.100 0.062 0.000 0.762 67 P CB 0.508 32.231 31.700 0.038 0.000 0.753 68 S N 1.827 117.550 115.700 0.038 0.000 2.596 68 S HA 0.134 4.604 4.470 -0.000 0.000 0.260 68 S C 0.213 174.825 174.600 0.020 0.000 1.336 68 S CA -0.538 57.680 58.200 0.030 0.000 0.993 68 S CB 0.139 63.351 63.200 0.020 0.000 0.923 68 S HN 0.373 nan 8.310 nan 0.000 0.567 69 L N 2.592 123.826 121.223 0.019 0.000 2.410 69 L HA 0.216 4.556 4.340 -0.000 0.000 0.273 69 L C 0.044 176.917 176.870 0.005 0.000 1.152 69 L CA -0.113 54.736 54.840 0.014 0.000 0.855 69 L CB 0.366 42.439 42.059 0.023 0.000 1.129 69 L HN 0.604 nan 8.230 nan 0.000 0.463 70 D N 3.093 123.493 120.400 -0.001 0.000 2.525 70 D HA -0.097 4.543 4.640 -0.000 0.000 0.235 70 D C 1.239 177.528 176.300 -0.019 0.000 1.137 70 D CA 0.569 54.562 54.000 -0.011 0.000 0.868 70 D CB 0.686 41.480 40.800 -0.010 0.000 1.180 70 D HN 0.579 nan 8.370 nan 0.000 0.465 71 R N 2.712 123.190 120.500 -0.036 0.000 2.152 71 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 71 R C 1.714 177.973 176.300 -0.068 0.000 1.117 71 R CA 1.467 57.530 56.100 -0.060 0.000 0.981 71 R CB 0.025 30.271 30.300 -0.090 0.000 0.870 71 R HN 0.713 nan 8.270 nan 0.000 0.451 72 E N 0.504 120.674 120.200 -0.050 0.000 2.051 72 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 72 E C 1.610 178.193 176.600 -0.028 0.000 0.991 72 E CA 1.426 57.800 56.400 -0.044 0.000 0.799 72 E CB 0.176 29.857 29.700 -0.031 0.000 0.748 72 E HN 0.198 nan 8.360 nan 0.000 0.449 73 K N -0.336 120.056 120.400 -0.013 0.000 2.148 73 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 73 K C 1.906 178.519 176.600 0.021 0.000 1.050 73 K CA 0.884 57.173 56.287 0.004 0.000 0.942 73 K CB 0.016 32.520 32.500 0.005 0.000 0.724 73 K HN 0.159 nan 8.250 nan 0.000 0.446 74 A N 0.388 123.219 122.820 0.019 0.000 2.014 74 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 74 A C 1.750 179.380 177.584 0.077 0.000 1.163 74 A CA 1.018 53.093 52.037 0.065 0.000 0.652 74 A CB -0.064 18.970 19.000 0.057 0.000 0.808 74 A HN 0.124 nan 8.150 nan 0.000 0.449 75 L N -0.610 120.595 121.223 -0.030 0.000 2.575 75 L HA 0.043 4.383 4.340 -0.000 0.000 0.228 75 L C 2.553 179.412 176.870 -0.018 0.000 1.075 75 L CA 1.241 56.018 54.840 -0.106 0.000 0.867 75 L CB -0.821 41.088 42.059 -0.250 0.000 1.097 75 L HN 0.694 nan 8.230 nan 0.000 0.485 76 M N -1.276 118.323 119.600 -0.001 0.000 2.143 76 M HA -0.227 4.253 4.480 -0.000 0.000 0.258 76 M C 1.236 177.554 176.300 0.030 0.000 1.071 76 M CA 1.937 57.242 55.300 0.008 0.000 1.088 76 M CB -0.671 31.933 32.600 0.008 0.000 1.360 76 M HN 0.122 nan 8.290 nan 0.000 0.404 77 N N 1.282 120.016 118.700 0.057 0.000 2.412 77 N HA 0.219 4.959 4.740 -0.000 0.000 0.184 77 N C 0.112 175.675 175.510 0.087 0.000 1.101 77 N CA 0.563 53.652 53.050 0.065 0.000 0.881 77 N CB 0.140 38.666 38.487 0.065 0.000 0.969 77 N HN 0.468 nan 8.380 nan 0.000 0.459 78 A N 1.990 124.879 122.820 0.117 0.000 2.524 78 A HA 0.197 4.517 4.320 -0.000 0.000 0.250 78 A C -0.941 176.702 177.584 0.099 0.000 1.078 78 A CA -0.871 51.263 52.037 0.161 0.000 0.761 78 A CB 0.220 19.342 19.000 0.203 0.000 1.012 78 A HN 0.028 nan 8.150 nan 0.000 0.500 79 P HA -0.158 nan 4.420 nan 0.000 0.218 79 P C 0.301 177.636 177.300 0.059 0.000 1.154 79 P CA 1.705 64.844 63.100 0.066 0.000 0.872 79 P CB 0.304 32.041 31.700 0.062 0.000 0.790 80 E N -1.104 119.141 120.200 0.076 0.000 2.307 80 E HA 0.280 4.630 4.350 -0.000 0.000 0.280 80 E C -0.754 175.886 176.600 0.066 0.000 0.900 80 E CA -0.865 55.570 56.400 0.059 0.000 0.790 80 E CB 1.258 30.991 29.700 0.054 0.000 1.261 80 E HN -0.032 nan 8.360 nan 0.000 0.405 81 R N 2.980 123.498 120.500 0.029 0.000 2.854 81 R HA 0.656 4.996 4.340 -0.000 0.000 0.271 81 R C -1.221 175.090 176.300 0.018 0.000 0.994 81 R CA -1.068 55.032 56.100 -0.001 0.000 0.945 81 R CB 2.154 32.405 30.300 -0.082 0.000 1.194 81 R HN 0.310 nan 8.270 nan 0.000 0.476 82 K N 1.307 121.737 120.400 0.049 0.000 2.589 82 K HA 0.121 4.441 4.320 -0.000 0.000 0.253 82 K C -1.175 175.520 176.600 0.157 0.000 0.974 82 K CA -0.417 55.916 56.287 0.077 0.000 0.835 82 K CB 1.156 33.696 32.500 0.067 0.000 1.272 82 K HN 0.825 nan 8.250 nan 0.000 0.444 83 D N 3.252 123.710 120.400 0.098 0.000 2.751 83 D HA -0.216 4.424 4.640 -0.000 0.000 0.233 83 D C 0.616 176.935 176.300 0.031 0.000 1.149 83 D CA 1.931 55.999 54.000 0.112 0.000 0.682 83 D CB -0.992 39.922 40.800 0.190 0.000 1.068 83 D HN 1.123 nan 8.370 nan 0.000 0.429 84 G N -1.377 107.362 108.800 -0.101 0.000 2.175 84 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 84 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 84 G C 0.114 174.718 174.900 -0.494 0.000 0.982 84 G CA 0.113 45.019 45.100 -0.323 0.000 0.641 84 G HN 0.380 nan 8.290 nan 0.000 0.527 85 F N 0.096 119.953 119.950 -0.155 0.000 2.458 85 F HA 0.763 5.290 4.527 -0.000 0.000 0.330 85 F C 0.638 176.321 175.800 -0.195 0.000 1.082 85 F CA -1.320 56.604 58.000 -0.127 0.000 0.995 85 F CB 0.905 39.894 39.000 -0.019 0.000 1.170 85 F HN -0.050 nan 8.300 nan 0.000 0.478 86 F N 1.428 121.495 119.950 0.194 0.000 2.443 86 F HA 0.404 4.931 4.527 0.000 0.000 0.353 86 F C 0.109 175.978 175.800 0.115 0.000 1.101 86 F CA -0.517 57.552 58.000 0.115 0.000 1.226 86 F CB 0.480 39.526 39.000 0.077 0.000 1.140 86 F HN -0.054 nan 8.300 nan 0.000 0.557 87 V N 4.754 124.808 119.914 0.233 0.000 2.384 87 V HA 0.584 4.704 4.120 -0.000 0.000 0.287 87 V C -0.272 175.889 176.094 0.111 0.000 1.020 87 V CA -0.651 61.731 62.300 0.136 0.000 0.850 87 V CB 1.311 33.185 31.823 0.085 0.000 0.987 87 V HN 0.655 nan 8.190 nan 0.000 0.436 88 V N 3.404 123.366 119.914 0.080 0.000 3.141 88 V HA 0.805 4.925 4.120 -0.000 0.000 0.312 88 V C -2.417 173.693 176.094 0.028 0.000 1.157 88 V CA -2.087 60.243 62.300 0.051 0.000 1.041 88 V CB 1.698 33.548 31.823 0.045 0.000 1.071 88 V HN 0.717 nan 8.190 nan 0.000 0.441 89 P HA 0.215 nan 4.420 nan 0.000 0.268 89 P C -0.170 177.132 177.300 0.004 0.000 1.205 89 P CA -0.322 62.784 63.100 0.009 0.000 0.771 89 P CB 0.523 32.228 31.700 0.007 0.000 0.858 90 R N 0.938 121.437 120.500 -0.002 0.000 2.678 90 R HA 0.142 4.482 4.340 -0.000 0.000 0.264 90 R C 0.082 176.378 176.300 -0.005 0.000 0.995 90 R CA -0.002 56.094 56.100 -0.007 0.000 1.098 90 R CB 0.152 30.445 30.300 -0.011 0.000 0.949 90 R HN 0.465 nan 8.270 nan 0.000 0.422 91 V N 2.655 122.565 119.914 -0.006 0.000 2.667 91 V HA 0.576 4.696 4.120 -0.000 0.000 0.308 91 V C 0.182 176.272 176.094 -0.008 0.000 1.048 91 V CA -0.938 61.359 62.300 -0.006 0.000 0.928 91 V CB 1.495 33.316 31.823 -0.004 0.000 1.004 91 V HN 0.635 nan 8.190 nan 0.000 0.444 92 V N 0.000 119.910 119.914 -0.007 0.000 2.409 92 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 92 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 92 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 92 V HN 0.000 nan 8.190 nan 0.000 0.556