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 1dx9_1_C DATA FIRST_RESID 2 DATA SEQUENCE KKIGLFYGTQ TGKTESVAEI IRDEFGNDVV TLHDVSQAEV TDLNDYQYLI DATA SEQUENCE IGCPTANIGE LQSDWEGLYS ELDDVDFNGK LVAYFGTGDQ IGYADNFQDA DATA SEQUENCE IGILEEKISQ RGGKTVGYWS TDGYDFNDSK ALRNGKFVGL ALDEDNQSDL DATA SEQUENCE TDDRIKSWVA QLKSEFGL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.731 176.600 0.219 0.000 0.988 2 K CA 0.000 56.373 56.287 0.143 0.000 0.838 2 K CB 0.000 32.563 32.500 0.106 0.000 1.064 3 K N 0.668 121.145 120.400 0.128 0.000 2.026 3 K HA 0.061 4.382 4.320 0.001 0.000 0.208 3 K C 0.160 176.892 176.600 0.221 0.000 1.048 3 K CA 1.327 57.701 56.287 0.146 0.000 0.929 3 K CB 0.074 32.579 32.500 0.009 0.000 0.713 3 K HN 0.352 nan 8.250 nan 0.000 0.439 4 I N 0.947 121.533 120.570 0.027 0.000 2.378 4 I HA 0.254 4.424 4.170 0.001 0.000 0.291 4 I C -0.112 175.821 176.117 -0.306 0.000 0.992 4 I CA -1.020 60.191 61.300 -0.148 0.000 1.154 4 I CB 1.936 39.681 38.000 -0.426 0.000 1.315 4 I HN 0.101 nan 8.210 nan 0.000 0.448 5 G N 6.775 115.165 108.800 -0.683 0.000 2.347 5 G HA2 0.518 4.479 3.960 0.001 0.000 0.314 5 G HA3 0.518 4.479 3.960 0.001 0.000 0.314 5 G C -1.100 173.652 174.900 -0.247 0.000 1.126 5 G CA -0.327 44.168 45.100 -1.008 0.000 0.929 5 G HN 0.367 nan 8.290 nan 0.000 0.441 6 L N 3.601 124.736 121.223 -0.148 0.000 2.276 6 L HA 0.684 5.025 4.340 0.001 0.000 0.286 6 L C -1.514 175.420 176.870 0.107 0.000 1.024 6 L CA -1.868 53.047 54.840 0.124 0.000 0.826 6 L CB 0.089 42.253 42.059 0.175 0.000 1.211 6 L HN 0.296 nan 8.230 nan 0.000 0.422 7 F N 6.856 126.954 119.950 0.247 0.000 2.385 7 F HA 0.520 5.048 4.527 0.001 0.000 0.360 7 F C -0.197 175.796 175.800 0.321 0.000 1.122 7 F CA -0.357 57.759 58.000 0.193 0.000 1.090 7 F CB 0.790 39.860 39.000 0.117 0.000 1.150 7 F HN 0.536 nan 8.300 nan 0.000 0.472 8 Y N 0.631 121.084 120.300 0.255 0.000 2.536 8 Y HA 0.953 5.504 4.550 0.001 0.000 0.347 8 Y C -0.343 175.622 175.900 0.109 0.000 1.000 8 Y CA -1.968 56.281 58.100 0.249 0.000 1.051 8 Y CB 1.363 39.950 38.460 0.212 0.000 1.259 8 Y HN 0.631 nan 8.280 nan 0.000 0.468 9 G N 0.215 109.165 108.800 0.250 0.000 2.473 9 G HA2 0.560 4.520 3.960 0.001 0.000 0.321 9 G HA3 0.560 4.520 3.960 0.001 0.000 0.321 9 G C -1.475 173.573 174.900 0.246 0.000 1.200 9 G CA -0.961 44.199 45.100 0.100 0.000 0.963 9 G HN 0.851 nan 8.290 nan 0.000 0.483 10 T N -0.612 114.043 114.554 0.169 0.000 3.012 10 T HA 0.357 4.707 4.350 0.001 0.000 0.330 10 T C -0.057 174.698 174.700 0.090 0.000 1.321 10 T CA -0.528 61.668 62.100 0.160 0.000 1.067 10 T CB 1.892 70.898 68.868 0.230 0.000 1.235 10 T HN 0.342 nan 8.240 nan 0.000 0.479 11 Q N 1.517 121.355 119.800 0.064 0.000 2.387 11 Q HA 0.129 4.470 4.340 0.001 0.000 0.208 11 Q C 1.813 177.839 176.000 0.043 0.000 0.935 11 Q CA 1.477 57.306 55.803 0.043 0.000 0.891 11 Q CB 0.062 28.817 28.738 0.028 0.000 1.007 11 Q HN 0.874 nan 8.270 nan 0.000 0.548 12 T N -3.643 110.936 114.554 0.043 0.000 3.132 12 T HA 0.467 4.817 4.350 0.001 0.000 0.274 12 T C 1.067 175.792 174.700 0.041 0.000 1.011 12 T CA 0.528 62.651 62.100 0.039 0.000 0.899 12 T CB 0.855 69.743 68.868 0.033 0.000 1.089 12 T HN 0.385 nan 8.240 nan 0.000 0.543 13 G N 1.837 110.669 108.800 0.054 0.000 2.179 13 G HA2 -0.268 3.692 3.960 0.001 0.000 0.220 13 G HA3 -0.268 3.692 3.960 0.001 0.000 0.220 13 G C 0.896 175.816 174.900 0.032 0.000 0.990 13 G CA 0.264 45.394 45.100 0.050 0.000 0.646 13 G HN 0.498 nan 8.290 nan 0.000 0.517 14 K N -0.144 120.277 120.400 0.036 0.000 2.057 14 K HA -0.014 4.306 4.320 0.001 0.000 0.206 14 K C 2.504 179.125 176.600 0.035 0.000 1.050 14 K CA 1.707 58.010 56.287 0.027 0.000 0.935 14 K CB -0.240 32.278 32.500 0.030 0.000 0.715 14 K HN 0.361 nan 8.250 nan 0.000 0.439 15 T N 0.929 115.523 114.554 0.067 0.000 2.904 15 T HA -0.130 4.220 4.350 0.001 0.000 0.267 15 T C 1.712 176.421 174.700 0.015 0.000 1.059 15 T CA 1.088 63.264 62.100 0.126 0.000 1.137 15 T CB -0.012 68.952 68.868 0.159 0.000 0.879 15 T HN 0.355 nan 8.240 nan 0.000 0.467 16 E N 0.837 120.987 120.200 -0.083 0.000 2.072 16 E HA -0.129 4.221 4.350 0.001 0.000 0.191 16 E C 2.403 178.857 176.600 -0.244 0.000 0.985 16 E CA 1.133 57.318 56.400 -0.360 0.000 0.801 16 E CB -0.164 29.463 29.700 -0.121 0.000 0.750 16 E HN 0.342 nan 8.360 nan 0.000 0.452 17 S N -0.530 115.105 115.700 -0.108 0.000 2.370 17 S HA -0.141 4.329 4.470 0.001 0.000 0.226 17 S C 2.007 176.549 174.600 -0.097 0.000 1.033 17 S CA 1.313 59.463 58.200 -0.082 0.000 1.011 17 S CB -0.255 62.920 63.200 -0.042 0.000 0.852 17 S HN 0.234 nan 8.310 nan 0.000 0.457 18 V N 2.193 122.056 119.914 -0.085 0.000 2.287 18 V HA -0.178 3.943 4.120 0.001 0.000 0.248 18 V C 2.864 178.834 176.094 -0.206 0.000 1.053 18 V CA 1.860 64.082 62.300 -0.130 0.000 1.027 18 V CB -1.412 30.359 31.823 -0.087 0.000 0.646 18 V HN 0.622 nan 8.190 nan 0.000 0.447 19 A N -0.480 122.233 122.820 -0.179 0.000 1.978 19 A HA -0.251 4.069 4.320 0.001 0.000 0.220 19 A C 2.165 179.666 177.584 -0.138 0.000 1.170 19 A CA 1.903 53.840 52.037 -0.168 0.000 0.636 19 A CB -0.447 18.399 19.000 -0.255 0.000 0.810 19 A HN 0.663 nan 8.150 nan 0.000 0.448 20 E N -0.408 119.703 120.200 -0.148 0.000 2.106 20 E HA -0.119 4.232 4.350 0.001 0.000 0.192 20 E C 1.831 178.392 176.600 -0.066 0.000 0.984 20 E CA 1.123 57.468 56.400 -0.093 0.000 0.806 20 E CB -0.261 29.387 29.700 -0.087 0.000 0.750 20 E HN 0.725 nan 8.360 nan 0.000 0.458 21 I N 0.942 121.461 120.570 -0.084 0.000 2.252 21 I HA -0.248 3.923 4.170 0.001 0.000 0.245 21 I C 2.331 178.407 176.117 -0.068 0.000 1.102 21 I CA 0.950 62.206 61.300 -0.074 0.000 1.385 21 I CB -0.173 37.774 38.000 -0.088 0.000 1.064 21 I HN 0.077 nan 8.210 nan 0.000 0.414 22 I N 0.261 120.778 120.570 -0.087 0.000 2.208 22 I HA -0.303 3.867 4.170 0.001 0.000 0.245 22 I C 2.812 178.996 176.117 0.112 0.000 1.097 22 I CA 1.193 62.480 61.300 -0.023 0.000 1.363 22 I CB -0.452 37.527 38.000 -0.036 0.000 1.051 22 I HN 0.213 nan 8.210 nan 0.000 0.413 23 R N 0.997 121.546 120.500 0.081 0.000 2.091 23 R HA -0.202 4.139 4.340 0.001 0.000 0.238 23 R C 1.702 178.057 176.300 0.092 0.000 1.136 23 R CA 2.022 58.185 56.100 0.105 0.000 0.959 23 R CB -0.357 29.962 30.300 0.031 0.000 0.856 23 R HN 0.354 nan 8.270 nan 0.000 0.437 24 D N 0.364 120.784 120.400 0.033 0.000 2.178 24 D HA -0.129 4.512 4.640 0.001 0.000 0.202 24 D C 1.846 178.152 176.300 0.009 0.000 0.974 24 D CA 0.812 54.821 54.000 0.015 0.000 0.841 24 D CB -0.052 40.742 40.800 -0.010 0.000 0.953 24 D HN 0.233 nan 8.370 nan 0.000 0.478 25 E N -0.024 120.162 120.200 -0.023 0.000 2.072 25 E HA -0.104 4.247 4.350 0.001 0.000 0.191 25 E C 2.062 178.599 176.600 -0.104 0.000 0.985 25 E CA 0.478 56.817 56.400 -0.101 0.000 0.801 25 E CB -0.321 29.257 29.700 -0.203 0.000 0.750 25 E HN 0.321 nan 8.360 nan 0.000 0.452 26 F N 0.115 120.050 119.950 -0.025 0.000 2.206 26 F HA 0.123 4.650 4.527 0.001 0.000 0.298 26 F C 1.321 177.109 175.800 -0.019 0.000 1.090 26 F CA 1.269 59.256 58.000 -0.022 0.000 1.323 26 F CB 0.078 39.067 39.000 -0.019 0.000 1.028 26 F HN 0.042 nan 8.300 nan 0.000 0.492 27 G N 0.261 109.161 108.800 0.168 0.000 3.226 27 G HA2 -0.182 3.778 3.960 0.001 0.000 0.685 27 G HA3 -0.182 3.778 3.960 0.001 0.000 0.685 27 G C 0.120 175.064 174.900 0.074 0.000 1.207 27 G CA -0.296 44.860 45.100 0.092 0.000 0.877 27 G HN 0.314 nan 8.290 nan 0.000 0.585 28 N N 0.636 119.361 118.700 0.041 0.000 2.520 28 N HA -0.081 4.659 4.740 0.001 0.000 0.185 28 N C 1.451 176.969 175.510 0.014 0.000 1.068 28 N CA 1.805 54.869 53.050 0.023 0.000 0.911 28 N CB 0.052 38.545 38.487 0.010 0.000 0.961 28 N HN 0.715 nan 8.380 nan 0.000 0.446 29 D N -0.179 120.231 120.400 0.018 0.000 2.347 29 D HA -0.033 4.608 4.640 0.001 0.000 0.213 29 D C 1.144 177.448 176.300 0.007 0.000 0.985 29 D CA 0.293 54.300 54.000 0.012 0.000 0.879 29 D CB -0.025 40.783 40.800 0.013 0.000 0.919 29 D HN 0.277 nan 8.370 nan 0.000 0.526 30 V N 0.428 120.343 119.914 0.002 0.000 3.431 30 V HA 0.093 4.214 4.120 0.001 0.000 0.253 30 V C 0.888 176.936 176.094 -0.077 0.000 1.184 30 V CA 0.087 62.365 62.300 -0.037 0.000 1.104 30 V CB 1.047 32.843 31.823 -0.046 0.000 0.799 30 V HN 0.186 nan 8.190 nan 0.000 0.462 31 V N 0.618 120.497 119.914 -0.057 0.000 2.638 31 V HA 0.733 4.853 4.120 0.001 0.000 0.306 31 V C -0.481 175.581 176.094 -0.053 0.000 1.052 31 V CA 0.093 62.341 62.300 -0.087 0.000 0.885 31 V CB 2.103 33.852 31.823 -0.124 0.000 0.999 31 V HN 0.385 nan 8.190 nan 0.000 0.424 32 T N 5.883 120.396 114.554 -0.069 0.000 2.824 32 T HA 0.700 5.050 4.350 0.001 0.000 0.280 32 T C -0.795 173.774 174.700 -0.218 0.000 0.995 32 T CA -0.587 61.437 62.100 -0.127 0.000 1.009 32 T CB 1.299 70.103 68.868 -0.107 0.000 0.955 32 T HN 0.594 nan 8.240 nan 0.000 0.452 33 L N 4.694 125.789 121.223 -0.212 0.000 2.312 33 L HA 0.453 4.794 4.340 0.001 0.000 0.281 33 L C 0.344 177.017 176.870 -0.328 0.000 1.070 33 L CA -0.093 54.684 54.840 -0.105 0.000 0.805 33 L CB 0.763 42.858 42.059 0.060 0.000 1.174 33 L HN 0.727 nan 8.230 nan 0.000 0.434 34 H N 1.890 120.809 119.070 -0.252 0.000 2.658 34 H HA 0.201 4.758 4.556 0.001 0.000 0.337 34 H C -1.113 173.884 175.328 -0.551 0.000 1.009 34 H CA -0.810 54.983 56.048 -0.426 0.000 1.231 34 H CB 2.195 31.426 29.762 -0.884 0.000 1.508 34 H HN 0.471 nan 8.280 nan 0.000 0.517 35 D N 3.332 123.456 120.400 -0.459 0.000 2.317 35 D HA 0.002 4.643 4.640 0.001 0.000 0.252 35 D C 1.425 177.474 176.300 -0.418 0.000 1.174 35 D CA -0.203 53.354 54.000 -0.738 0.000 0.866 35 D CB 1.536 42.088 40.800 -0.413 0.000 1.127 35 D HN 0.413 nan 8.370 nan 0.000 0.467 36 V N 2.186 121.801 119.914 -0.498 0.000 3.141 36 V HA -0.133 3.987 4.120 0.001 0.000 0.265 36 V C 1.963 177.858 176.094 -0.331 0.000 1.126 36 V CA 1.516 63.544 62.300 -0.452 0.000 1.141 36 V CB -0.900 30.360 31.823 -0.939 0.000 0.743 36 V HN 0.536 nan 8.190 nan 0.000 0.492 37 S N 0.033 115.572 115.700 -0.269 0.000 2.447 37 S HA -0.136 4.335 4.470 0.001 0.000 0.233 37 S C 1.775 176.306 174.600 -0.116 0.000 1.006 37 S CA 1.130 59.232 58.200 -0.163 0.000 0.957 37 S CB -0.302 62.826 63.200 -0.121 0.000 0.773 37 S HN 0.683 nan 8.310 nan 0.000 0.507 38 Q N 0.311 120.041 119.800 -0.116 0.000 2.245 38 Q HA 0.516 4.857 4.340 0.001 0.000 0.236 38 Q C 0.613 176.591 176.000 -0.038 0.000 0.842 38 Q CA 0.486 56.250 55.803 -0.065 0.000 0.945 38 Q CB 0.463 29.169 28.738 -0.053 0.000 1.122 38 Q HN 0.633 nan 8.270 nan 0.000 0.506 39 A N 1.269 124.060 122.820 -0.048 0.000 2.332 39 A HA 0.365 4.685 4.320 0.001 0.000 0.258 39 A C -0.246 177.337 177.584 -0.002 0.000 1.087 39 A CA -0.156 51.896 52.037 0.025 0.000 0.802 39 A CB 0.541 19.596 19.000 0.091 0.000 1.042 39 A HN 0.016 nan 8.150 nan 0.000 0.489 40 E N 0.063 120.279 120.200 0.027 0.000 2.214 40 E HA 0.365 4.715 4.350 0.001 0.000 0.274 40 E C 0.601 177.181 176.600 -0.034 0.000 0.977 40 E CA -0.324 56.071 56.400 -0.008 0.000 0.827 40 E CB 1.729 31.430 29.700 0.000 0.000 1.130 40 E HN 0.340 nan 8.360 nan 0.000 0.394 41 V N 3.042 122.918 119.914 -0.063 0.000 2.759 41 V HA -0.177 3.944 4.120 0.001 0.000 0.256 41 V C 1.527 177.549 176.094 -0.120 0.000 1.080 41 V CA 2.548 64.789 62.300 -0.099 0.000 1.101 41 V CB -0.542 31.240 31.823 -0.067 0.000 0.698 41 V HN 0.954 nan 8.190 nan 0.000 0.477 42 T N -3.618 110.886 114.554 -0.084 0.000 3.085 42 T HA -0.088 4.262 4.350 0.001 0.000 0.263 42 T C 1.394 176.057 174.700 -0.062 0.000 1.127 42 T CA 0.873 62.921 62.100 -0.088 0.000 1.103 42 T CB -0.403 68.426 68.868 -0.065 0.000 0.921 42 T HN 0.470 nan 8.240 nan 0.000 0.510 43 D N 1.735 122.128 120.400 -0.011 0.000 2.218 43 D HA 0.000 4.641 4.640 0.001 0.000 0.204 43 D C 1.895 178.285 176.300 0.149 0.000 0.976 43 D CA 0.605 54.662 54.000 0.094 0.000 0.853 43 D CB -0.281 40.627 40.800 0.180 0.000 0.939 43 D HN 0.403 nan 8.370 nan 0.000 0.481 44 L N 0.416 121.579 121.223 -0.101 0.000 2.201 44 L HA -0.118 4.222 4.340 0.001 0.000 0.212 44 L C 1.790 178.612 176.870 -0.081 0.000 1.105 44 L CA 0.812 55.539 54.840 -0.188 0.000 0.775 44 L CB -0.396 41.445 42.059 -0.362 0.000 0.913 44 L HN 0.007 nan 8.230 nan 0.000 0.440 45 N N -0.337 118.281 118.700 -0.136 0.000 2.309 45 N HA -0.166 4.574 4.740 0.001 0.000 0.182 45 N C 1.019 176.447 175.510 -0.137 0.000 1.018 45 N CA 0.749 53.702 53.050 -0.161 0.000 0.876 45 N CB 0.038 38.430 38.487 -0.159 0.000 0.972 45 N HN 0.261 nan 8.380 nan 0.000 0.434 46 D N -0.531 119.774 120.400 -0.159 0.000 2.348 46 D HA -0.050 4.591 4.640 0.001 0.000 0.216 46 D C -0.465 175.512 176.300 -0.538 0.000 0.970 46 D CA 0.995 54.768 54.000 -0.379 0.000 0.889 46 D CB 0.132 40.612 40.800 -0.534 0.000 0.912 46 D HN 0.311 nan 8.370 nan 0.000 0.524 47 Y N -0.587 119.697 120.300 -0.027 0.000 2.485 47 Y HA 0.312 4.863 4.550 0.001 0.000 0.345 47 Y C 1.147 176.966 175.900 -0.136 0.000 0.998 47 Y CA -0.836 57.241 58.100 -0.038 0.000 1.059 47 Y CB 1.671 40.163 38.460 0.053 0.000 1.234 47 Y HN -0.407 nan 8.280 nan 0.000 0.461 48 Q N 0.503 120.225 119.800 -0.129 0.000 2.352 48 Q HA 0.231 4.571 4.340 0.001 0.000 0.212 48 Q C -1.474 174.130 176.000 -0.660 0.000 0.888 48 Q CA 0.455 56.006 55.803 -0.420 0.000 0.934 48 Q CB 0.446 28.811 28.738 -0.621 0.000 1.093 48 Q HN 0.618 nan 8.270 nan 0.000 0.523 49 Y N -0.207 120.039 120.300 -0.090 0.000 2.331 49 Y HA 0.543 5.094 4.550 0.001 0.000 0.334 49 Y C -0.739 175.038 175.900 -0.205 0.000 0.960 49 Y CA -0.927 56.966 58.100 -0.345 0.000 1.130 49 Y CB 1.144 39.102 38.460 -0.838 0.000 1.164 49 Y HN -0.182 nan 8.280 nan 0.000 0.458 50 L N 4.882 126.128 121.223 0.038 0.000 2.362 50 L HA 0.669 5.009 4.340 0.001 0.000 0.271 50 L C -0.837 176.114 176.870 0.135 0.000 1.002 50 L CA -0.800 54.093 54.840 0.089 0.000 0.818 50 L CB 2.392 44.522 42.059 0.119 0.000 1.298 50 L HN 0.556 nan 8.230 nan 0.000 0.420 51 I N 3.911 124.588 120.570 0.178 0.000 2.418 51 I HA 0.382 4.552 4.170 0.001 0.000 0.287 51 I C -0.763 175.529 176.117 0.292 0.000 1.008 51 I CA -0.565 60.889 61.300 0.257 0.000 1.104 51 I CB 2.152 40.376 38.000 0.373 0.000 1.264 51 I HN 0.306 nan 8.210 nan 0.000 0.438 52 I N 5.268 125.901 120.570 0.105 0.000 2.330 52 I HA 0.406 4.577 4.170 0.001 0.000 0.289 52 I C 0.563 176.612 176.117 -0.114 0.000 1.001 52 I CA -0.227 61.115 61.300 0.070 0.000 1.193 52 I CB 1.222 39.089 38.000 -0.221 0.000 1.345 52 I HN 0.606 nan 8.210 nan 0.000 0.461 53 G N 4.998 113.725 108.800 -0.121 0.000 2.417 53 G HA2 0.518 4.478 3.960 0.001 0.000 0.320 53 G HA3 0.518 4.478 3.960 0.001 0.000 0.320 53 G C -1.238 173.510 174.900 -0.253 0.000 1.204 53 G CA -0.320 44.261 45.100 -0.865 0.000 0.923 53 G HN 0.651 nan 8.290 nan 0.000 0.466 54 C N 5.348 124.391 119.300 -0.427 0.000 2.607 54 C HA 0.693 5.153 4.460 0.001 0.000 0.350 54 C C -2.478 172.367 174.990 -0.241 0.000 1.101 54 C CA -1.573 57.318 59.018 -0.211 0.000 1.282 54 C CB 1.952 29.431 27.740 -0.434 0.000 1.825 54 C HN 0.627 nan 8.230 nan 0.000 0.460 55 P HA 0.183 nan 4.420 nan 0.000 0.272 55 P C -0.212 176.965 177.300 -0.206 0.000 1.223 55 P CA 0.432 63.439 63.100 -0.155 0.000 0.784 55 P CB 0.452 32.106 31.700 -0.077 0.000 0.923 56 T N 1.476 115.871 114.554 -0.265 0.000 2.905 56 T HA 0.191 4.542 4.350 0.001 0.000 0.299 56 T C 0.747 175.268 174.700 -0.299 0.000 1.024 56 T CA 0.282 62.202 62.100 -0.300 0.000 1.151 56 T CB -0.116 68.553 68.868 -0.332 0.000 0.987 56 T HN 0.507 nan 8.240 nan 0.000 0.535 57 A N 3.916 126.593 122.820 -0.238 0.000 2.477 57 A HA 0.202 4.523 4.320 0.001 0.000 0.246 57 A C 1.459 178.900 177.584 -0.239 0.000 1.078 57 A CA -0.668 51.262 52.037 -0.178 0.000 0.770 57 A CB 0.176 19.113 19.000 -0.105 0.000 1.011 57 A HN 0.847 nan 8.150 nan 0.000 0.494 58 N N 0.663 119.269 118.700 -0.156 0.000 2.142 58 N HA -0.037 4.704 4.740 0.001 0.000 0.186 58 N C 0.516 176.095 175.510 0.115 0.000 1.023 58 N CA 1.445 54.480 53.050 -0.026 0.000 0.852 58 N CB -0.096 38.416 38.487 0.042 0.000 0.998 58 N HN 0.802 nan 8.380 nan 0.000 0.424 59 I N -1.190 119.410 120.570 0.050 0.000 2.582 59 I HA 0.474 4.644 4.170 0.001 0.000 0.292 59 I C 0.536 176.665 176.117 0.020 0.000 1.066 59 I CA -0.171 61.163 61.300 0.057 0.000 1.053 59 I CB 1.402 39.432 38.000 0.051 0.000 1.241 59 I HN 0.370 nan 8.210 nan 0.000 0.421 60 G N 6.135 114.947 108.800 0.021 0.000 2.512 60 G HA2 -0.290 3.671 3.960 0.001 0.000 0.254 60 G HA3 -0.290 3.671 3.960 0.001 0.000 0.254 60 G C 0.088 174.970 174.900 -0.029 0.000 1.199 60 G CA 0.691 45.787 45.100 -0.006 0.000 0.941 60 G HN 0.800 nan 8.290 nan 0.000 0.569 61 E N -1.188 118.972 120.200 -0.066 0.000 2.500 61 E HA 0.417 4.767 4.350 0.001 0.000 0.217 61 E C 0.563 177.078 176.600 -0.140 0.000 0.848 61 E CA -0.071 56.267 56.400 -0.103 0.000 1.217 61 E CB 0.461 30.090 29.700 -0.120 0.000 1.217 61 E HN 0.412 nan 8.360 nan 0.000 0.573 62 L N 1.734 122.884 121.223 -0.123 0.000 2.346 62 L HA 0.348 4.688 4.340 0.001 0.000 0.276 62 L C -0.104 176.749 176.870 -0.028 0.000 1.006 62 L CA -0.973 53.806 54.840 -0.101 0.000 0.817 62 L CB 1.723 43.717 42.059 -0.109 0.000 1.272 62 L HN 0.060 nan 8.230 nan 0.000 0.421 63 Q N 1.353 121.156 119.800 0.006 0.000 2.349 63 Q HA -0.035 4.305 4.340 0.001 0.000 0.287 63 Q C 1.058 177.110 176.000 0.086 0.000 1.044 63 Q CA 0.597 56.429 55.803 0.048 0.000 0.918 63 Q CB 1.307 30.098 28.738 0.089 0.000 1.242 63 Q HN 0.882 nan 8.270 nan 0.000 0.405 64 S N 3.236 118.966 115.700 0.050 0.000 2.400 64 S HA -0.179 4.291 4.470 0.001 0.000 0.232 64 S C 0.902 175.530 174.600 0.046 0.000 1.025 64 S CA 1.578 59.804 58.200 0.042 0.000 0.993 64 S CB 0.034 63.248 63.200 0.023 0.000 0.808 64 S HN 0.693 nan 8.310 nan 0.000 0.478 65 D N 0.313 120.731 120.400 0.030 0.000 2.149 65 D HA -0.007 4.634 4.640 0.001 0.000 0.201 65 D C 1.397 177.667 176.300 -0.049 0.000 0.972 65 D CA 0.787 54.761 54.000 -0.044 0.000 0.835 65 D CB -0.328 40.400 40.800 -0.120 0.000 0.966 65 D HN 0.603 nan 8.370 nan 0.000 0.476 66 W N 1.405 122.703 121.300 -0.005 0.000 2.467 66 W HA -0.073 4.587 4.660 0.000 0.000 0.275 66 W C 2.411 178.957 176.519 0.046 0.000 1.239 66 W CA 0.290 57.644 57.345 0.016 0.000 1.266 66 W CB 0.133 29.588 29.460 -0.008 0.000 1.112 66 W HN -0.040 nan 8.180 nan 0.000 0.576 67 E N -0.018 120.329 120.200 0.246 0.000 2.085 67 E HA -0.167 4.184 4.350 0.001 0.000 0.194 67 E C 2.394 179.104 176.600 0.182 0.000 0.994 67 E CA 2.023 58.521 56.400 0.163 0.000 0.801 67 E CB -0.750 28.997 29.700 0.079 0.000 0.743 67 E HN 0.168 nan 8.360 nan 0.000 0.453 68 G N 0.209 109.082 108.800 0.122 0.000 2.404 68 G HA2 -0.228 3.732 3.960 0.001 0.000 0.215 68 G HA3 -0.228 3.732 3.960 0.001 0.000 0.215 68 G C 1.450 176.409 174.900 0.098 0.000 1.174 68 G CA 0.762 45.912 45.100 0.083 0.000 0.780 68 G HN 0.318 nan 8.290 nan 0.000 0.537 69 L N -0.616 120.669 121.223 0.103 0.000 2.217 69 L HA 0.144 4.485 4.340 0.001 0.000 0.211 69 L C 2.391 179.387 176.870 0.210 0.000 1.107 69 L CA 0.960 55.856 54.840 0.093 0.000 0.783 69 L CB -0.649 41.382 42.059 -0.047 0.000 0.919 69 L HN 0.338 nan 8.230 nan 0.000 0.442 70 Y N 0.210 120.630 120.300 0.200 0.000 2.151 70 Y HA -0.346 4.204 4.550 0.001 0.000 0.284 70 Y C 2.800 178.757 175.900 0.096 0.000 1.166 70 Y CA 1.872 60.069 58.100 0.161 0.000 1.163 70 Y CB -0.541 37.991 38.460 0.119 0.000 0.974 70 Y HN 0.457 nan 8.280 nan 0.000 0.511 71 S N -0.695 115.041 115.700 0.061 0.000 2.442 71 S HA -0.175 4.295 4.470 0.001 0.000 0.236 71 S C 1.411 175.971 174.600 -0.066 0.000 1.007 71 S CA 1.488 59.677 58.200 -0.017 0.000 0.965 71 S CB -0.418 62.814 63.200 0.052 0.000 0.773 71 S HN 0.704 nan 8.310 nan 0.000 0.504 72 E N 0.578 120.754 120.200 -0.040 0.000 2.481 72 E HA 0.288 4.638 4.350 0.001 0.000 0.198 72 E C 1.312 177.893 176.600 -0.031 0.000 1.027 72 E CA -0.162 56.218 56.400 -0.033 0.000 0.900 72 E CB -0.051 29.638 29.700 -0.018 0.000 0.993 72 E HN 0.485 nan 8.360 nan 0.000 0.482 73 L N 1.188 122.384 121.223 -0.045 0.000 2.362 73 L HA -0.134 4.207 4.340 0.001 0.000 0.219 73 L C 1.432 178.335 176.870 0.056 0.000 1.134 73 L CA 0.675 55.545 54.840 0.049 0.000 0.807 73 L CB -0.132 41.931 42.059 0.006 0.000 0.927 73 L HN 0.053 nan 8.230 nan 0.000 0.447 74 D N 0.004 120.386 120.400 -0.031 0.000 2.348 74 D HA -0.107 4.534 4.640 0.001 0.000 0.216 74 D C 0.949 177.237 176.300 -0.020 0.000 0.970 74 D CA 0.834 54.822 54.000 -0.019 0.000 0.889 74 D CB 0.065 40.838 40.800 -0.044 0.000 0.912 74 D HN 0.347 nan 8.370 nan 0.000 0.524 75 D N 0.210 120.589 120.400 -0.034 0.000 2.342 75 D HA 0.033 4.674 4.640 0.001 0.000 0.221 75 D C 0.281 176.524 176.300 -0.095 0.000 1.101 75 D CA 0.061 54.028 54.000 -0.055 0.000 0.837 75 D CB 1.160 41.928 40.800 -0.052 0.000 0.938 75 D HN 0.005 nan 8.370 nan 0.000 0.508 76 V N 0.388 120.229 119.914 -0.122 0.000 2.841 76 V HA 0.359 4.479 4.120 0.001 0.000 0.310 76 V C -1.833 174.078 176.094 -0.304 0.000 1.090 76 V CA -0.933 61.200 62.300 -0.280 0.000 0.930 76 V CB 2.921 34.465 31.823 -0.466 0.000 1.014 76 V HN -0.223 nan 8.190 nan 0.000 0.425 77 D N 4.154 124.368 120.400 -0.310 0.000 2.317 77 D HA 0.395 5.035 4.640 0.001 0.000 0.234 77 D C 0.041 176.185 176.300 -0.262 0.000 1.112 77 D CA -0.091 53.803 54.000 -0.176 0.000 0.840 77 D CB 1.020 41.760 40.800 -0.101 0.000 1.078 77 D HN 0.442 nan 8.370 nan 0.000 0.486 78 F N 1.470 121.406 119.950 -0.023 0.000 2.727 78 F HA 0.211 4.738 4.527 0.001 0.000 0.302 78 F C 1.147 176.941 175.800 -0.010 0.000 1.097 78 F CA -0.552 57.437 58.000 -0.018 0.000 1.330 78 F CB -0.104 38.894 39.000 -0.002 0.000 1.084 78 F HN 0.249 nan 8.300 nan 0.000 0.578 79 N N 1.177 119.948 118.700 0.119 0.000 2.411 79 N HA 0.093 4.833 4.740 0.001 0.000 0.265 79 N C 1.264 176.797 175.510 0.038 0.000 1.266 79 N CA 1.522 54.615 53.050 0.072 0.000 0.889 79 N CB 0.773 39.283 38.487 0.038 0.000 1.069 79 N HN 0.511 nan 8.380 nan 0.000 0.476 80 G N 1.969 110.795 108.800 0.044 0.000 2.195 80 G HA2 -0.260 3.701 3.960 0.001 0.000 0.246 80 G HA3 -0.260 3.701 3.960 0.001 0.000 0.246 80 G C 0.028 174.924 174.900 -0.008 0.000 0.984 80 G CA -0.072 45.036 45.100 0.012 0.000 0.633 80 G HN 0.530 nan 8.290 nan 0.000 0.525 81 K N -0.015 120.406 120.400 0.035 0.000 2.110 81 K HA 0.665 4.986 4.320 0.001 0.000 0.263 81 K C -0.550 176.103 176.600 0.089 0.000 0.975 81 K CA -0.929 55.372 56.287 0.023 0.000 0.895 81 K CB 1.544 34.108 32.500 0.106 0.000 1.060 81 K HN -0.004 nan 8.250 nan 0.000 0.448 82 L N 2.763 124.043 121.223 0.095 0.000 2.282 82 L HA 0.375 4.716 4.340 0.001 0.000 0.288 82 L C -0.694 176.358 176.870 0.304 0.000 1.033 82 L CA -0.546 54.454 54.840 0.267 0.000 0.807 82 L CB 1.592 43.947 42.059 0.493 0.000 1.209 82 L HN 0.320 nan 8.230 nan 0.000 0.423 83 V N 2.632 122.690 119.914 0.239 0.000 2.531 83 V HA 0.886 5.006 4.120 0.001 0.000 0.301 83 V C -0.009 176.084 176.094 -0.001 0.000 1.034 83 V CA -0.810 61.538 62.300 0.080 0.000 0.865 83 V CB 1.488 33.272 31.823 -0.064 0.000 0.995 83 V HN 0.860 nan 8.190 nan 0.000 0.424 84 A N 3.985 126.776 122.820 -0.047 0.000 2.354 84 A HA 0.976 5.296 4.320 0.001 0.000 0.321 84 A C -1.645 175.847 177.584 -0.152 0.000 1.125 84 A CA -0.525 51.527 52.037 0.025 0.000 0.799 84 A CB 1.332 20.382 19.000 0.083 0.000 1.293 84 A HN 0.732 nan 8.150 nan 0.000 0.452 85 Y N -0.215 120.309 120.300 0.373 0.000 2.477 85 Y HA 0.636 5.186 4.550 0.001 0.000 0.347 85 Y C -0.438 175.532 175.900 0.116 0.000 0.981 85 Y CA -0.730 57.465 58.100 0.160 0.000 1.033 85 Y CB 2.047 40.463 38.460 -0.073 0.000 1.245 85 Y HN 0.771 nan 8.280 nan 0.000 0.455 86 F N -0.580 119.336 119.950 -0.057 0.000 2.626 86 F HA 1.032 5.559 4.527 0.001 0.000 0.311 86 F C -0.621 175.018 175.800 -0.268 0.000 1.088 86 F CA -1.345 56.432 58.000 -0.371 0.000 0.949 86 F CB 1.835 40.500 39.000 -0.559 0.000 1.322 86 F HN 0.641 nan 8.300 nan 0.000 0.461 87 G N 0.113 108.728 108.800 -0.307 0.000 2.698 87 G HA2 0.560 4.520 3.960 0.001 0.000 0.293 87 G HA3 0.560 4.520 3.960 0.001 0.000 0.293 87 G C -1.656 173.101 174.900 -0.237 0.000 1.437 87 G CA -0.546 44.347 45.100 -0.345 0.000 0.852 87 G HN 1.011 nan 8.290 nan 0.000 0.499 88 T N -1.838 112.618 114.554 -0.164 0.000 2.902 88 T HA 0.869 5.219 4.350 0.001 0.000 0.283 88 T C 0.274 174.892 174.700 -0.136 0.000 1.009 88 T CA -0.202 61.838 62.100 -0.100 0.000 1.051 88 T CB 2.058 70.915 68.868 -0.017 0.000 0.999 88 T HN 1.859 nan 8.240 nan 0.000 0.474 89 G N 0.597 109.387 108.800 -0.017 0.000 2.616 89 G HA2 0.432 4.392 3.960 0.001 0.000 0.294 89 G HA3 0.432 4.392 3.960 0.001 0.000 0.294 89 G C -1.981 173.114 174.900 0.325 0.000 1.489 89 G CA -0.849 44.294 45.100 0.073 0.000 0.836 89 G HN 0.756 nan 8.290 nan 0.000 0.527 90 D N 0.767 121.351 120.400 0.306 0.000 2.365 90 D HA 0.145 4.785 4.640 0.001 0.000 0.237 90 D C 1.672 178.147 176.300 0.291 0.000 1.190 90 D CA -0.461 53.719 54.000 0.300 0.000 0.867 90 D CB 1.349 42.346 40.800 0.327 0.000 1.050 90 D HN 0.513 nan 8.370 nan 0.000 0.491 91 Q N 3.529 123.350 119.800 0.035 0.000 2.369 91 Q HA -0.100 4.241 4.340 0.001 0.000 0.206 91 Q C 0.952 176.901 176.000 -0.086 0.000 0.963 91 Q CA 0.541 56.124 55.803 -0.366 0.000 0.894 91 Q CB 0.248 28.514 28.738 -0.788 0.000 0.965 91 Q HN 0.408 nan 8.270 nan 0.000 0.475 92 I N 1.468 122.038 120.570 0.001 0.000 2.270 92 I HA -0.008 4.163 4.170 0.001 0.000 0.239 92 I C 2.477 178.596 176.117 0.003 0.000 1.080 92 I CA 1.506 62.809 61.300 0.005 0.000 1.383 92 I CB -1.604 36.399 38.000 0.005 0.000 1.097 92 I HN 0.337 nan 8.210 nan 0.000 0.420 93 G N -0.640 108.165 108.800 0.008 0.000 2.471 93 G HA2 -0.215 3.745 3.960 0.001 0.000 0.219 93 G HA3 -0.215 3.745 3.960 0.001 0.000 0.219 93 G C 0.648 175.337 174.900 -0.351 0.000 1.125 93 G CA 0.387 45.398 45.100 -0.147 0.000 0.775 93 G HN 0.407 nan 8.290 nan 0.000 0.548 94 Y N -0.272 120.077 120.300 0.082 0.000 2.578 94 Y HA 0.529 5.080 4.550 0.001 0.000 0.317 94 Y C 1.722 177.715 175.900 0.156 0.000 0.940 94 Y CA -0.577 57.591 58.100 0.114 0.000 1.174 94 Y CB 0.521 39.062 38.460 0.136 0.000 1.198 94 Y HN 0.136 nan 8.280 nan 0.000 0.597 95 A N -0.392 122.535 122.820 0.179 0.000 1.972 95 A HA -0.167 4.154 4.320 0.001 0.000 0.219 95 A C 1.756 179.490 177.584 0.251 0.000 1.169 95 A CA 2.056 54.205 52.037 0.186 0.000 0.635 95 A CB -0.118 18.936 19.000 0.091 0.000 0.810 95 A HN 0.416 nan 8.150 nan 0.000 0.446 96 D N -0.825 119.692 120.400 0.195 0.000 2.348 96 D HA -0.000 4.640 4.640 0.001 0.000 0.211 96 D C 0.042 176.462 176.300 0.200 0.000 0.998 96 D CA 0.716 54.822 54.000 0.176 0.000 0.873 96 D CB -0.127 40.738 40.800 0.108 0.000 0.925 96 D HN 0.593 nan 8.370 nan 0.000 0.524 97 N N -0.312 118.533 118.700 0.242 0.000 2.466 97 N HA 0.059 4.799 4.740 0.001 0.000 0.272 97 N C -0.612 175.008 175.510 0.184 0.000 1.455 97 N CA -0.378 52.783 53.050 0.185 0.000 0.875 97 N CB 0.427 39.012 38.487 0.162 0.000 1.372 97 N HN -0.093 nan 8.380 nan 0.000 0.492 98 F N 2.973 122.965 119.950 0.071 0.000 2.519 98 F HA 0.044 4.571 4.527 0.001 0.000 0.375 98 F C 0.719 176.407 175.800 -0.186 0.000 1.084 98 F CA 0.347 58.326 58.000 -0.036 0.000 1.147 98 F CB 0.156 39.145 39.000 -0.018 0.000 1.088 98 F HN 0.204 nan 8.300 nan 0.000 0.555 99 Q N 3.019 122.424 119.800 -0.658 0.000 2.503 99 Q HA -0.295 4.046 4.340 0.001 0.000 0.267 99 Q C 0.900 176.653 176.000 -0.411 0.000 1.030 99 Q CA 1.141 56.517 55.803 -0.713 0.000 1.041 99 Q CB -1.921 26.135 28.738 -1.138 0.000 1.406 99 Q HN 0.757 nan 8.270 nan 0.000 0.524 100 D N 0.155 120.402 120.400 -0.256 0.000 2.133 100 D HA -0.110 4.530 4.640 0.001 0.000 0.195 100 D C 1.784 177.943 176.300 -0.234 0.000 0.997 100 D CA 1.812 55.703 54.000 -0.182 0.000 0.840 100 D CB -0.080 40.652 40.800 -0.113 0.000 0.947 100 D HN 0.540 nan 8.370 nan 0.000 0.452 101 A N 0.950 123.609 122.820 -0.269 0.000 1.883 101 A HA -0.185 4.135 4.320 0.001 0.000 0.217 101 A C 2.306 179.680 177.584 -0.350 0.000 1.186 101 A CA 1.814 53.674 52.037 -0.296 0.000 0.624 101 A CB -0.991 17.835 19.000 -0.290 0.000 0.822 101 A HN 0.470 nan 8.150 nan 0.000 0.444 102 I N -2.686 117.662 120.570 -0.370 0.000 2.830 102 I HA 0.077 4.247 4.170 0.001 0.000 0.263 102 I C 2.037 177.894 176.117 -0.433 0.000 1.230 102 I CA 1.125 62.195 61.300 -0.383 0.000 1.480 102 I CB -0.729 37.077 38.000 -0.324 0.000 1.095 102 I HN 0.144 nan 8.210 nan 0.000 0.455 103 G N 2.037 110.635 108.800 -0.338 0.000 2.394 103 G HA2 -0.064 3.896 3.960 0.001 0.000 0.215 103 G HA3 -0.064 3.896 3.960 0.001 0.000 0.215 103 G C 1.635 176.382 174.900 -0.255 0.000 1.165 103 G CA 0.710 45.643 45.100 -0.278 0.000 0.784 103 G HN 0.426 nan 8.290 nan 0.000 0.535 104 I N 0.080 120.507 120.570 -0.239 0.000 2.252 104 I HA -0.085 4.085 4.170 0.001 0.000 0.245 104 I C 2.495 178.511 176.117 -0.168 0.000 1.102 104 I CA 0.312 61.491 61.300 -0.202 0.000 1.385 104 I CB -0.077 37.769 38.000 -0.258 0.000 1.064 104 I HN 0.059 nan 8.210 nan 0.000 0.414 105 L N 0.340 121.412 121.223 -0.252 0.000 2.046 105 L HA -0.200 4.140 4.340 0.001 0.000 0.208 105 L C 2.530 179.262 176.870 -0.231 0.000 1.077 105 L CA 1.773 56.485 54.840 -0.213 0.000 0.747 105 L CB -1.206 40.631 42.059 -0.370 0.000 0.896 105 L HN 0.297 nan 8.230 nan 0.000 0.432 106 E N -0.174 119.727 120.200 -0.498 0.000 2.106 106 E HA -0.260 4.090 4.350 0.001 0.000 0.192 106 E C 2.038 178.475 176.600 -0.271 0.000 0.984 106 E CA 1.179 57.202 56.400 -0.628 0.000 0.806 106 E CB 0.150 29.227 29.700 -1.039 0.000 0.750 106 E HN 0.580 nan 8.360 nan 0.000 0.458 107 E N 0.402 120.482 120.200 -0.201 0.000 2.085 107 E HA -0.252 4.098 4.350 0.001 0.000 0.194 107 E C 2.067 178.633 176.600 -0.056 0.000 0.994 107 E CA 1.726 58.068 56.400 -0.097 0.000 0.801 107 E CB -0.012 29.648 29.700 -0.067 0.000 0.743 107 E HN -0.053 nan 8.360 nan 0.000 0.453 108 K N 0.833 121.213 120.400 -0.034 0.000 2.031 108 K HA -0.066 4.254 4.320 0.001 0.000 0.205 108 K C 1.882 178.417 176.600 -0.109 0.000 1.049 108 K CA 1.365 57.634 56.287 -0.030 0.000 0.939 108 K CB -0.361 32.154 32.500 0.025 0.000 0.717 108 K HN 0.210 nan 8.250 nan 0.000 0.438 109 I N 0.500 120.949 120.570 -0.202 0.000 2.394 109 I HA -0.210 3.961 4.170 0.001 0.000 0.251 109 I C 1.964 177.939 176.117 -0.237 0.000 1.136 109 I CA 0.932 61.970 61.300 -0.436 0.000 1.425 109 I CB -0.197 37.444 38.000 -0.599 0.000 1.079 109 I HN 0.127 nan 8.210 nan 0.000 0.425 110 S N 0.207 115.842 115.700 -0.108 0.000 2.368 110 S HA -0.231 4.239 4.470 0.001 0.000 0.225 110 S C 1.950 176.550 174.600 -0.000 0.000 1.030 110 S CA 1.301 59.485 58.200 -0.027 0.000 0.999 110 S CB -0.211 62.980 63.200 -0.014 0.000 0.844 110 S HN 0.464 nan 8.310 nan 0.000 0.459 111 Q N 0.213 120.008 119.800 -0.010 0.000 2.226 111 Q HA 0.031 4.372 4.340 0.001 0.000 0.204 111 Q C 1.558 177.580 176.000 0.035 0.000 0.975 111 Q CA 0.783 56.593 55.803 0.012 0.000 0.866 111 Q CB 0.008 28.749 28.738 0.004 0.000 0.915 111 Q HN 0.291 nan 8.270 nan 0.000 0.440 112 R N -0.913 119.619 120.500 0.053 0.000 2.356 112 R HA 0.105 4.445 4.340 0.001 0.000 0.234 112 R C 0.762 177.171 176.300 0.182 0.000 0.929 112 R CA 0.742 56.925 56.100 0.139 0.000 1.084 112 R CB 0.860 31.323 30.300 0.273 0.000 1.105 112 R HN 0.392 nan 8.270 nan 0.000 0.515 113 G N 0.030 108.901 108.800 0.118 0.000 2.201 113 G HA2 -0.218 3.742 3.960 0.001 0.000 0.212 113 G HA3 -0.218 3.742 3.960 0.001 0.000 0.212 113 G C 0.471 175.452 174.900 0.136 0.000 0.994 113 G CA -0.305 44.867 45.100 0.120 0.000 0.644 113 G HN 0.515 nan 8.290 nan 0.000 0.508 114 G N 0.242 109.120 108.800 0.130 0.000 2.406 114 G HA2 0.458 4.418 3.960 0.001 0.000 0.251 114 G HA3 0.458 4.418 3.960 0.001 0.000 0.251 114 G C -0.023 174.937 174.900 0.100 0.000 1.271 114 G CA 0.376 45.544 45.100 0.114 0.000 0.859 114 G HN 0.503 nan 8.290 nan 0.000 0.540 115 K N 1.660 122.136 120.400 0.127 0.000 2.234 115 K HA 0.312 4.632 4.320 0.001 0.000 0.277 115 K C -0.044 176.656 176.600 0.167 0.000 1.038 115 K CA -0.424 55.947 56.287 0.141 0.000 0.888 115 K CB 0.588 33.174 32.500 0.143 0.000 1.091 115 K HN 0.392 nan 8.250 nan 0.000 0.467 116 T N 2.863 117.521 114.554 0.172 0.000 2.884 116 T HA 0.245 4.596 4.350 0.001 0.000 0.298 116 T C -0.538 174.243 174.700 0.135 0.000 0.998 116 T CA -0.444 61.749 62.100 0.155 0.000 1.124 116 T CB 1.072 69.973 68.868 0.055 0.000 0.931 116 T HN 0.293 nan 8.240 nan 0.000 0.531 117 V N 1.639 121.595 119.914 0.070 0.000 2.925 117 V HA 0.745 4.865 4.120 0.001 0.000 0.311 117 V C 0.637 176.719 176.094 -0.020 0.000 1.104 117 V CA -0.120 62.207 62.300 0.045 0.000 0.954 117 V CB 1.895 33.711 31.823 -0.011 0.000 1.022 117 V HN 1.142 nan 8.190 nan 0.000 0.427 118 G N 2.768 111.602 108.800 0.056 0.000 2.164 118 G HA2 -0.218 3.742 3.960 0.001 0.000 0.212 118 G HA3 -0.218 3.742 3.960 0.001 0.000 0.212 118 G C -0.297 174.898 174.900 0.492 0.000 1.031 118 G CA -0.208 45.002 45.100 0.184 0.000 0.730 118 G HN 0.615 nan 8.290 nan 0.000 0.501 119 Y N -1.015 119.513 120.300 0.381 0.000 2.607 119 Y HA 0.433 4.984 4.550 0.001 0.000 0.348 119 Y C 1.059 177.283 175.900 0.541 0.000 1.261 119 Y CA 0.434 58.763 58.100 0.382 0.000 1.480 119 Y CB 0.533 39.128 38.460 0.225 0.000 1.358 119 Y HN 0.350 nan 8.280 nan 0.000 0.630 120 W N 1.439 122.964 121.300 0.376 0.000 3.138 120 W HA 0.330 4.990 4.660 0.000 0.000 0.331 120 W C -0.810 175.870 176.519 0.268 0.000 1.166 120 W CA -0.999 56.529 57.345 0.305 0.000 1.212 120 W CB 2.144 31.734 29.460 0.217 0.000 1.399 120 W HN 0.443 nan 8.180 nan 0.000 0.514 121 S N 1.210 116.710 115.700 -0.334 0.000 2.562 121 S HA 0.032 4.503 4.470 0.001 0.000 0.281 121 S C 1.377 175.979 174.600 0.003 0.000 1.333 121 S CA 0.819 58.895 58.200 -0.206 0.000 1.052 121 S CB 1.090 64.105 63.200 -0.309 0.000 0.884 121 S HN 0.490 nan 8.310 nan 0.000 0.506 122 T N 0.900 115.423 114.554 -0.052 0.000 3.148 122 T HA 0.116 4.466 4.350 0.001 0.000 0.253 122 T C 0.007 174.936 174.700 0.380 0.000 1.134 122 T CA -0.231 61.877 62.100 0.013 0.000 1.051 122 T CB -0.372 68.373 68.868 -0.204 0.000 0.959 122 T HN 0.500 nan 8.240 nan 0.000 0.525 123 D N 2.050 122.581 120.400 0.217 0.000 2.487 123 D HA 0.405 5.045 4.640 0.001 0.000 0.243 123 D C 1.451 177.854 176.300 0.173 0.000 1.154 123 D CA 1.487 55.580 54.000 0.156 0.000 0.876 123 D CB 0.338 41.157 40.800 0.031 0.000 1.161 123 D HN 0.458 nan 8.370 nan 0.000 0.478 124 G N 1.595 110.446 108.800 0.085 0.000 2.141 124 G HA2 -0.239 3.721 3.960 0.001 0.000 0.231 124 G HA3 -0.239 3.721 3.960 0.001 0.000 0.231 124 G C -0.369 174.386 174.900 -0.241 0.000 0.984 124 G CA -0.270 44.769 45.100 -0.103 0.000 0.660 124 G HN 0.435 nan 8.290 nan 0.000 0.525 125 Y N 0.539 120.980 120.300 0.236 0.000 2.446 125 Y HA 0.607 5.158 4.550 0.001 0.000 0.345 125 Y C -0.412 175.632 175.900 0.241 0.000 0.984 125 Y CA -1.243 57.021 58.100 0.274 0.000 1.058 125 Y CB 1.822 40.583 38.460 0.500 0.000 1.220 125 Y HN -0.009 nan 8.280 nan 0.000 0.455 126 D N 4.246 124.803 120.400 0.262 0.000 2.441 126 D HA 0.351 4.992 4.640 0.001 0.000 0.231 126 D C -1.016 175.364 176.300 0.133 0.000 1.073 126 D CA 0.024 54.097 54.000 0.123 0.000 0.850 126 D CB 1.060 41.878 40.800 0.029 0.000 1.062 126 D HN 0.393 nan 8.370 nan 0.000 0.524 127 F N -0.116 119.828 119.950 -0.009 0.000 2.643 127 F HA 0.496 5.023 4.527 0.001 0.000 0.314 127 F C 0.378 176.204 175.800 0.045 0.000 1.096 127 F CA -1.001 56.990 58.000 -0.015 0.000 0.953 127 F CB 0.848 39.859 39.000 0.018 0.000 1.345 127 F HN -0.198 nan 8.300 nan 0.000 0.468 128 N N -0.204 118.552 118.700 0.093 0.000 2.387 128 N HA 0.134 4.875 4.740 0.001 0.000 0.176 128 N C -0.742 174.813 175.510 0.076 0.000 1.022 128 N CA 0.910 53.958 53.050 -0.003 0.000 0.883 128 N CB 0.050 38.567 38.487 0.050 0.000 1.019 128 N HN 0.771 nan 8.380 nan 0.000 0.435 129 D N -1.830 118.788 120.400 0.363 0.000 2.710 129 D HA 0.394 5.034 4.640 0.001 0.000 0.276 129 D C -1.698 174.893 176.300 0.485 0.000 1.267 129 D CA -0.352 53.882 54.000 0.390 0.000 0.772 129 D CB 1.449 42.365 40.800 0.193 0.000 1.299 129 D HN -0.100 nan 8.370 nan 0.000 0.421 130 S N 0.250 116.154 115.700 0.341 0.000 2.542 130 S HA 0.323 4.794 4.470 0.001 0.000 0.276 130 S C -0.545 174.120 174.600 0.109 0.000 1.148 130 S CA -0.605 57.715 58.200 0.200 0.000 0.886 130 S CB 1.206 64.509 63.200 0.173 0.000 1.109 130 S HN 0.384 nan 8.310 nan 0.000 0.458 131 K N 2.134 122.550 120.400 0.027 0.000 2.487 131 K HA 0.220 4.540 4.320 0.001 0.000 0.192 131 K C 1.261 177.837 176.600 -0.039 0.000 1.027 131 K CA 0.627 56.908 56.287 -0.010 0.000 1.054 131 K CB 0.118 32.589 32.500 -0.048 0.000 0.824 131 K HN 0.556 nan 8.250 nan 0.000 0.510 132 A N 0.684 123.487 122.820 -0.029 0.000 2.345 132 A HA 0.108 4.428 4.320 0.001 0.000 0.225 132 A C 0.158 177.800 177.584 0.097 0.000 1.243 132 A CA -0.130 51.888 52.037 -0.031 0.000 0.875 132 A CB 0.118 19.046 19.000 -0.121 0.000 0.929 132 A HN 0.055 nan 8.150 nan 0.000 0.502 133 L N 1.640 122.920 121.223 0.095 0.000 2.360 133 L HA 0.309 4.649 4.340 0.001 0.000 0.276 133 L C 0.026 176.937 176.870 0.067 0.000 1.121 133 L CA 0.520 55.404 54.840 0.074 0.000 0.845 133 L CB 0.241 42.344 42.059 0.074 0.000 1.143 133 L HN 0.211 nan 8.230 nan 0.000 0.452 134 R N 3.734 124.288 120.500 0.089 0.000 2.468 134 R HA 0.205 4.545 4.340 0.001 0.000 0.302 134 R C -0.102 176.221 176.300 0.037 0.000 1.041 134 R CA -0.742 55.416 56.100 0.097 0.000 0.899 134 R CB 0.655 31.095 30.300 0.233 0.000 1.167 134 R HN 0.579 nan 8.270 nan 0.000 0.483 135 N N 1.515 120.216 118.700 0.003 0.000 2.725 135 N HA -0.238 4.503 4.740 0.001 0.000 0.251 135 N C 0.694 176.182 175.510 -0.037 0.000 1.031 135 N CA 1.664 54.696 53.050 -0.029 0.000 0.720 135 N CB -0.857 37.591 38.487 -0.065 0.000 0.930 135 N HN 1.086 nan 8.380 nan 0.000 0.543 136 G N -1.298 107.487 108.800 -0.025 0.000 2.157 136 G HA2 -0.324 3.636 3.960 0.001 0.000 0.248 136 G HA3 -0.324 3.636 3.960 0.001 0.000 0.248 136 G C -0.075 174.784 174.900 -0.069 0.000 0.979 136 G CA 0.885 45.961 45.100 -0.040 0.000 0.650 136 G HN 0.939 nan 8.290 nan 0.000 0.529 137 K N -1.016 119.353 120.400 -0.051 0.000 2.466 137 K HA 0.784 5.104 4.320 0.001 0.000 0.260 137 K C -0.804 175.798 176.600 0.003 0.000 1.011 137 K CA -1.339 54.914 56.287 -0.058 0.000 0.871 137 K CB 1.259 33.791 32.500 0.053 0.000 1.404 137 K HN -0.061 nan 8.250 nan 0.000 0.450 138 F N 0.707 120.735 119.950 0.130 0.000 2.418 138 F HA 0.081 4.608 4.527 0.001 0.000 0.341 138 F C 1.620 177.508 175.800 0.146 0.000 1.120 138 F CA -0.779 57.256 58.000 0.058 0.000 1.232 138 F CB 1.347 40.341 39.000 -0.010 0.000 1.175 138 F HN 0.386 nan 8.300 nan 0.000 0.569 139 V N 2.175 122.226 119.914 0.228 0.000 3.078 139 V HA 0.162 4.282 4.120 0.001 0.000 0.265 139 V C 0.851 176.925 176.094 -0.033 0.000 1.122 139 V CA 1.774 64.075 62.300 0.001 0.000 1.141 139 V CB -0.699 31.016 31.823 -0.180 0.000 0.735 139 V HN 0.880 nan 8.190 nan 0.000 0.498 140 G N -1.291 107.558 108.800 0.082 0.000 2.554 140 G HA2 0.410 4.370 3.960 0.001 0.000 0.306 140 G HA3 0.410 4.370 3.960 0.001 0.000 0.306 140 G C -1.641 173.137 174.900 -0.204 0.000 1.320 140 G CA -0.515 44.646 45.100 0.103 0.000 0.800 140 G HN 0.073 nan 8.290 nan 0.000 0.481 141 L N 1.254 121.988 121.223 -0.814 0.000 2.462 141 L HA 0.608 4.949 4.340 0.001 0.000 0.272 141 L C 0.674 177.028 176.870 -0.860 0.000 1.166 141 L CA 0.037 54.063 54.840 -1.357 0.000 0.880 141 L CB 0.376 41.084 42.059 -2.251 0.000 1.142 141 L HN 0.926 nan 8.230 nan 0.000 0.473 142 A N 7.204 129.563 122.820 -0.769 0.000 2.258 142 A HA 0.673 4.994 4.320 0.001 0.000 0.316 142 A C -0.813 176.642 177.584 -0.215 0.000 1.279 142 A CA -0.569 51.069 52.037 -0.665 0.000 0.876 142 A CB 0.175 18.444 19.000 -1.218 0.000 1.170 142 A HN 0.727 nan 8.150 nan 0.000 0.520 143 L N 1.899 123.019 121.223 -0.172 0.000 2.334 143 L HA 0.535 4.875 4.340 0.001 0.000 0.273 143 L C -0.579 176.356 176.870 0.108 0.000 1.013 143 L CA -0.721 54.118 54.840 -0.001 0.000 0.816 143 L CB 2.050 44.068 42.059 -0.069 0.000 1.278 143 L HN 0.637 nan 8.230 nan 0.000 0.431 144 D N 1.531 122.032 120.400 0.169 0.000 2.421 144 D HA 0.134 4.775 4.640 0.001 0.000 0.254 144 D C 0.292 176.653 176.300 0.101 0.000 1.238 144 D CA -0.246 53.863 54.000 0.182 0.000 0.919 144 D CB 1.389 42.336 40.800 0.244 0.000 1.152 144 D HN 0.435 nan 8.370 nan 0.000 0.552 145 E N 1.651 121.896 120.200 0.075 0.000 2.435 145 E HA -0.034 4.316 4.350 0.001 0.000 0.195 145 E C 0.495 177.127 176.600 0.052 0.000 1.029 145 E CA 0.461 56.891 56.400 0.050 0.000 0.865 145 E CB 0.615 30.336 29.700 0.036 0.000 0.833 145 E HN 0.569 nan 8.360 nan 0.000 0.510 146 D N 0.289 120.731 120.400 0.070 0.000 2.216 146 D HA 0.004 4.644 4.640 0.001 0.000 0.208 146 D C 1.261 177.593 176.300 0.054 0.000 0.960 146 D CA 0.534 54.574 54.000 0.065 0.000 0.861 146 D CB 0.231 41.084 40.800 0.087 0.000 0.985 146 D HN 0.133 nan 8.370 nan 0.000 0.493 147 N N 0.124 118.859 118.700 0.058 0.000 2.332 147 N HA 0.050 4.791 4.740 0.001 0.000 0.190 147 N C 0.326 175.854 175.510 0.030 0.000 1.117 147 N CA 0.221 53.295 53.050 0.040 0.000 0.883 147 N CB 0.955 39.464 38.487 0.037 0.000 1.089 147 N HN 0.165 nan 8.380 nan 0.000 0.480 148 Q N 0.317 120.141 119.800 0.039 0.000 2.227 148 Q HA 0.191 4.532 4.340 0.001 0.000 0.332 148 Q C 0.454 176.470 176.000 0.026 0.000 0.878 148 Q CA -0.142 55.676 55.803 0.025 0.000 1.120 148 Q CB 0.765 29.514 28.738 0.019 0.000 1.315 148 Q HN 0.171 nan 8.270 nan 0.000 0.414 149 S N -0.219 115.495 115.700 0.024 0.000 2.481 149 S HA -0.143 4.327 4.470 0.001 0.000 0.231 149 S C 1.450 176.056 174.600 0.010 0.000 0.996 149 S CA 1.141 59.352 58.200 0.017 0.000 0.942 149 S CB -0.054 63.156 63.200 0.017 0.000 0.768 149 S HN 0.514 nan 8.310 nan 0.000 0.520 150 D N 1.973 122.379 120.400 0.010 0.000 2.310 150 D HA -0.085 4.555 4.640 0.001 0.000 0.212 150 D C 1.660 177.966 176.300 0.009 0.000 0.965 150 D CA 0.622 54.627 54.000 0.007 0.000 0.879 150 D CB -0.344 40.459 40.800 0.006 0.000 0.921 150 D HN 0.476 nan 8.370 nan 0.000 0.510 151 L N 0.018 121.248 121.223 0.012 0.000 2.590 151 L HA 0.078 4.418 4.340 0.001 0.000 0.227 151 L C 2.164 179.048 176.870 0.023 0.000 1.099 151 L CA 0.182 55.035 54.840 0.021 0.000 0.872 151 L CB -0.030 42.039 42.059 0.018 0.000 1.088 151 L HN -0.060 nan 8.230 nan 0.000 0.479 152 T N -0.233 114.325 114.554 0.007 0.000 2.708 152 T HA -0.174 4.176 4.350 0.001 0.000 0.266 152 T C 1.328 176.010 174.700 -0.030 0.000 1.037 152 T CA 1.703 63.793 62.100 -0.016 0.000 1.146 152 T CB -0.102 68.752 68.868 -0.023 0.000 0.865 152 T HN 0.264 nan 8.240 nan 0.000 0.435 153 D N 0.927 121.316 120.400 -0.019 0.000 2.144 153 D HA -0.062 4.578 4.640 0.001 0.000 0.200 153 D C 2.054 178.351 176.300 -0.006 0.000 0.978 153 D CA 0.743 54.730 54.000 -0.023 0.000 0.833 153 D CB -0.350 40.440 40.800 -0.017 0.000 0.961 153 D HN 0.302 nan 8.370 nan 0.000 0.470 154 D N 0.121 120.532 120.400 0.018 0.000 2.117 154 D HA -0.053 4.588 4.640 0.001 0.000 0.198 154 D C 2.064 178.418 176.300 0.091 0.000 0.982 154 D CA 0.559 54.588 54.000 0.049 0.000 0.828 154 D CB 0.222 41.058 40.800 0.059 0.000 0.967 154 D HN 0.191 nan 8.370 nan 0.000 0.464 155 R N 0.287 120.840 120.500 0.088 0.000 2.092 155 R HA -0.029 4.312 4.340 0.001 0.000 0.231 155 R C 2.566 178.844 176.300 -0.035 0.000 1.119 155 R CA 0.525 56.692 56.100 0.112 0.000 0.970 155 R CB -0.189 30.145 30.300 0.056 0.000 0.864 155 R HN 0.275 nan 8.270 nan 0.000 0.440 156 I N 0.918 121.445 120.570 -0.072 0.000 2.202 156 I HA -0.273 3.897 4.170 0.001 0.000 0.242 156 I C 2.604 178.717 176.117 -0.006 0.000 1.091 156 I CA 1.242 62.504 61.300 -0.064 0.000 1.368 156 I CB -0.252 37.684 38.000 -0.106 0.000 1.058 156 I HN 0.126 nan 8.210 nan 0.000 0.410 157 K N 0.730 121.125 120.400 -0.008 0.000 2.044 157 K HA -0.192 4.128 4.320 0.001 0.000 0.210 157 K C 2.301 178.919 176.600 0.029 0.000 1.049 157 K CA 1.982 58.261 56.287 -0.014 0.000 0.927 157 K CB -0.002 32.498 32.500 0.001 0.000 0.713 157 K HN 0.156 nan 8.250 nan 0.000 0.443 158 S N -0.125 115.653 115.700 0.129 0.000 2.355 158 S HA -0.165 4.305 4.470 0.001 0.000 0.222 158 S C 1.323 176.093 174.600 0.283 0.000 1.031 158 S CA 1.260 59.595 58.200 0.226 0.000 0.993 158 S CB -0.414 63.020 63.200 0.390 0.000 0.859 158 S HN 0.501 nan 8.310 nan 0.000 0.453 159 W N 2.265 123.593 121.300 0.046 0.000 2.363 159 W HA -0.093 4.568 4.660 0.001 0.000 0.296 159 W C 1.976 178.433 176.519 -0.104 0.000 1.212 159 W CA 0.710 58.035 57.345 -0.033 0.000 1.260 159 W CB -0.593 28.644 29.460 -0.373 0.000 1.131 159 W HN 0.013 nan 8.180 nan 0.000 0.530 160 V N 0.835 120.649 119.914 -0.167 0.000 2.548 160 V HA -0.219 3.902 4.120 0.001 0.000 0.249 160 V C 2.426 178.268 176.094 -0.421 0.000 1.055 160 V CA 1.851 63.834 62.300 -0.528 0.000 1.065 160 V CB -1.472 29.953 31.823 -0.664 0.000 0.681 160 V HN 0.249 nan 8.190 nan 0.000 0.462 161 A N -0.741 121.953 122.820 -0.209 0.000 1.930 161 A HA -0.282 4.039 4.320 0.001 0.000 0.217 161 A C 2.241 179.765 177.584 -0.100 0.000 1.175 161 A CA 1.973 53.936 52.037 -0.124 0.000 0.627 161 A CB -0.452 18.521 19.000 -0.045 0.000 0.815 161 A HN 0.587 nan 8.150 nan 0.000 0.443 162 Q N -0.382 119.365 119.800 -0.088 0.000 2.079 162 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 162 Q C 1.986 177.866 176.000 -0.200 0.000 0.974 162 Q CA 1.345 57.104 55.803 -0.073 0.000 0.840 162 Q CB -0.197 28.566 28.738 0.043 0.000 0.898 162 Q HN 0.678 nan 8.270 nan 0.000 0.430 163 L N 0.446 121.436 121.223 -0.388 0.000 2.093 163 L HA -0.186 4.155 4.340 0.001 0.000 0.208 163 L C 2.471 179.164 176.870 -0.294 0.000 1.085 163 L CA 1.210 55.714 54.840 -0.559 0.000 0.755 163 L CB -0.326 41.310 42.059 -0.705 0.000 0.904 163 L HN 0.167 nan 8.230 nan 0.000 0.435 164 K N -0.355 120.008 120.400 -0.062 0.000 2.103 164 K HA -0.143 4.177 4.320 0.001 0.000 0.207 164 K C 2.267 178.892 176.600 0.042 0.000 1.048 164 K CA 1.668 58.014 56.287 0.097 0.000 0.930 164 K CB -0.137 32.396 32.500 0.055 0.000 0.716 164 K HN 0.192 nan 8.250 nan 0.000 0.444 165 S N 1.071 116.761 115.700 -0.017 0.000 2.371 165 S HA -0.099 4.371 4.470 0.001 0.000 0.224 165 S C 1.719 176.323 174.600 0.007 0.000 1.029 165 S CA 1.058 59.258 58.200 0.001 0.000 0.978 165 S CB -0.057 63.140 63.200 -0.005 0.000 0.833 165 S HN 0.330 nan 8.310 nan 0.000 0.466 166 E N 0.147 120.311 120.200 -0.059 0.000 2.152 166 E HA -0.031 4.319 4.350 0.001 0.000 0.192 166 E C 1.357 177.990 176.600 0.055 0.000 0.983 166 E CA 0.763 57.135 56.400 -0.047 0.000 0.818 166 E CB -0.130 29.480 29.700 -0.151 0.000 0.758 166 E HN 0.397 nan 8.360 nan 0.000 0.467 167 F N -0.051 119.907 119.950 0.013 0.000 2.325 167 F HA 0.102 4.629 4.527 0.000 0.000 0.299 167 F C 1.920 177.703 175.800 -0.028 0.000 1.090 167 F CA 1.148 59.136 58.000 -0.019 0.000 1.392 167 F CB -0.227 38.645 39.000 -0.214 0.000 1.053 167 F HN 0.126 nan 8.300 nan 0.000 0.521 168 G N -0.135 108.760 108.800 0.159 0.000 2.141 168 G HA2 -0.231 3.729 3.960 0.001 0.000 0.242 168 G HA3 -0.231 3.729 3.960 0.001 0.000 0.242 168 G C 0.158 175.084 174.900 0.044 0.000 0.982 168 G CA -0.030 45.128 45.100 0.097 0.000 0.662 168 G HN 0.136 nan 8.290 nan 0.000 0.527 169 L N 0.000 121.242 121.223 0.031 0.000 2.949 169 L HA 0.000 4.340 4.340 0.001 0.000 0.249 169 L CA 0.000 54.842 54.840 0.003 0.000 0.813 169 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502