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 1jym_1_I DATA FIRST_RESID 63 DATA SEQUENCE DEIKIVKYPD PILRRRSEVT NFDDNLKRVV RKXFDIXYES KGIGLSAPQV DATA SEQUENCE NISKRIIVWN ALYEKRKEEN ERIFINPSIV EQSLVKLKLI EGCLSFGIEG DATA SEQUENCE KVERPSIVSI SYYDINGYKH LKILKGIHSR IFQHEFDHLN GTLFIDKXTQ DATA SEQUENCE VDKKKVRPKL NELIRDYKAT HS 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 63 D HA 0.000 nan 4.640 nan 0.000 0.175 63 D C 0.000 176.295 176.300 -0.008 0.000 2.045 63 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 63 D CB 0.000 40.802 40.800 0.003 0.000 0.688 64 E N 0.085 120.275 120.200 -0.017 0.000 2.320 64 E HA 0.498 4.848 4.350 0.000 0.000 0.264 64 E C 0.396 176.986 176.600 -0.018 0.000 0.923 64 E CA -0.836 55.555 56.400 -0.015 0.000 0.796 64 E CB 2.646 32.336 29.700 -0.015 0.000 1.262 64 E HN 0.083 nan 8.360 nan 0.000 0.428 65 I N 0.570 121.134 120.570 -0.010 0.000 3.793 65 I HA 0.071 4.242 4.170 0.000 0.000 0.315 65 I C -0.129 175.981 176.117 -0.011 0.000 1.275 65 I CA 0.311 61.607 61.300 -0.007 0.000 1.214 65 I CB 0.296 38.299 38.000 0.004 0.000 1.018 65 I HN 0.102 nan 8.210 nan 0.000 0.439 66 K N 2.153 122.544 120.400 -0.015 0.000 2.167 66 K HA 0.143 4.463 4.320 0.000 0.000 0.275 66 K C -0.229 176.355 176.600 -0.028 0.000 1.103 66 K CA -0.262 56.015 56.287 -0.018 0.000 0.963 66 K CB 0.030 32.520 32.500 -0.016 0.000 1.243 66 K HN 0.212 nan 8.250 nan 0.000 0.407 67 I N 3.154 123.707 120.570 -0.028 0.000 2.754 67 I HA -0.092 4.078 4.170 0.000 0.000 0.285 67 I C 0.202 176.296 176.117 -0.039 0.000 1.166 67 I CA 0.011 61.286 61.300 -0.040 0.000 1.417 67 I CB 0.795 38.775 38.000 -0.033 0.000 1.382 67 I HN 0.282 nan 8.210 nan 0.000 0.588 68 V N 3.997 123.878 119.914 -0.055 0.000 3.093 68 V HA 0.746 4.866 4.120 0.000 0.000 0.320 68 V C -0.464 175.588 176.094 -0.069 0.000 1.093 68 V CA -0.786 61.483 62.300 -0.050 0.000 1.016 68 V CB 1.800 33.590 31.823 -0.055 0.000 1.096 68 V HN 0.693 nan 8.190 nan 0.000 0.452 69 K N -0.181 120.174 120.400 -0.075 0.000 2.385 69 K HA 0.438 4.758 4.320 0.000 0.000 0.248 69 K C 0.174 176.656 176.600 -0.196 0.000 0.955 69 K CA -0.363 55.854 56.287 -0.116 0.000 0.816 69 K CB 1.402 33.877 32.500 -0.042 0.000 1.250 69 K HN 0.793 nan 8.250 nan 0.000 0.434 70 Y N 3.034 123.034 120.300 -0.500 0.000 1.987 70 Y HA -0.328 4.222 4.550 0.000 0.000 0.222 70 Y C -1.035 174.655 175.900 -0.349 0.000 1.222 70 Y CA 2.305 60.037 58.100 -0.614 0.000 1.007 70 Y CB -0.562 37.494 38.460 -0.673 0.000 0.811 70 Y HN 0.541 nan 8.280 nan 0.000 0.530 71 P HA 0.005 nan 4.420 nan 0.000 0.245 71 P C -0.544 176.194 177.300 -0.938 0.000 1.212 71 P CA 0.799 63.188 63.100 -1.185 0.000 0.774 71 P CB -0.166 30.826 31.700 -1.180 0.000 0.999 72 D N 1.402 121.388 120.400 -0.691 0.000 2.533 72 D HA -0.037 4.603 4.640 0.000 0.000 0.236 72 D C -1.468 174.677 176.300 -0.260 0.000 1.137 72 D CA -0.984 52.776 54.000 -0.400 0.000 0.867 72 D CB 1.050 41.755 40.800 -0.157 0.000 1.170 72 D HN 0.063 nan 8.370 nan 0.000 0.474 73 P HA 0.020 nan 4.420 nan 0.000 0.245 73 P C 1.192 178.459 177.300 -0.055 0.000 1.212 73 P CA -0.060 62.980 63.100 -0.101 0.000 0.774 73 P CB 0.287 31.954 31.700 -0.055 0.000 0.999 74 I N -0.986 119.556 120.570 -0.047 0.000 2.761 74 I HA -0.054 4.116 4.170 0.000 0.000 0.261 74 I C 1.503 177.608 176.117 -0.020 0.000 1.198 74 I CA 0.827 62.111 61.300 -0.027 0.000 1.482 74 I CB -0.691 37.296 38.000 -0.021 0.000 1.100 74 I HN -0.156 nan 8.210 nan 0.000 0.445 75 L N 0.213 121.422 121.223 -0.023 0.000 2.622 75 L HA 0.024 4.364 4.340 0.000 0.000 0.233 75 L C 1.886 178.775 176.870 0.031 0.000 1.156 75 L CA 1.078 55.935 54.840 0.028 0.000 0.866 75 L CB -0.779 41.300 42.059 0.034 0.000 0.980 75 L HN 0.130 nan 8.230 nan 0.000 0.448 76 R N -1.361 119.136 120.500 -0.005 0.000 2.394 76 R HA 0.263 4.603 4.340 0.000 0.000 0.220 76 R C 0.475 176.762 176.300 -0.020 0.000 0.887 76 R CA -0.057 56.037 56.100 -0.009 0.000 1.034 76 R CB 0.286 30.577 30.300 -0.015 0.000 1.179 76 R HN 0.230 nan 8.270 nan 0.000 0.561 77 R N 1.463 121.950 120.500 -0.022 0.000 2.594 77 R HA 0.166 4.506 4.340 0.000 0.000 0.272 77 R C 0.334 176.612 176.300 -0.035 0.000 1.074 77 R CA -0.262 55.822 56.100 -0.026 0.000 1.105 77 R CB 0.934 31.220 30.300 -0.023 0.000 1.008 77 R HN -0.129 nan 8.270 nan 0.000 0.472 78 R N 1.485 121.961 120.500 -0.040 0.000 2.248 78 R HA 0.073 4.413 4.340 0.000 0.000 0.328 78 R C -0.458 175.810 176.300 -0.053 0.000 1.067 78 R CA 0.017 56.084 56.100 -0.056 0.000 0.924 78 R CB 0.687 30.956 30.300 -0.052 0.000 1.013 78 R HN 0.538 nan 8.270 nan 0.000 0.454 79 S N 2.924 118.585 115.700 -0.065 0.000 2.566 79 S HA -0.013 4.457 4.470 0.000 0.000 0.280 79 S C -0.223 174.345 174.600 -0.053 0.000 1.343 79 S CA -0.013 58.153 58.200 -0.057 0.000 1.036 79 S CB 0.659 63.820 63.200 -0.065 0.000 0.866 79 S HN 0.552 nan 8.310 nan 0.000 0.526 80 E N 0.659 120.831 120.200 -0.048 0.000 2.227 80 E HA 0.387 4.737 4.350 0.000 0.000 0.268 80 E C -0.576 175.993 176.600 -0.052 0.000 0.990 80 E CA -0.925 55.446 56.400 -0.048 0.000 0.856 80 E CB 0.938 30.606 29.700 -0.053 0.000 1.159 80 E HN 0.391 nan 8.360 nan 0.000 0.401 81 V N 1.086 120.968 119.914 -0.052 0.000 2.763 81 V HA 0.028 4.148 4.120 0.000 0.000 0.306 81 V C 0.401 176.429 176.094 -0.110 0.000 1.059 81 V CA -0.244 62.023 62.300 -0.055 0.000 1.138 81 V CB 0.510 32.301 31.823 -0.053 0.000 0.940 81 V HN 0.633 nan 8.190 nan 0.000 0.489 82 T N 4.153 118.643 114.554 -0.106 0.000 2.869 82 T HA 0.252 4.602 4.350 0.000 0.000 0.295 82 T C 0.728 175.285 174.700 -0.239 0.000 0.987 82 T CA -0.245 61.760 62.100 -0.158 0.000 1.109 82 T CB 0.947 69.764 68.868 -0.085 0.000 0.932 82 T HN 0.795 nan 8.240 nan 0.000 0.518 83 N N 0.752 119.216 118.700 -0.394 0.000 2.672 83 N HA 0.157 4.897 4.740 0.000 0.000 0.229 83 N C -0.272 175.083 175.510 -0.259 0.000 1.043 83 N CA 0.312 53.099 53.050 -0.438 0.000 0.932 83 N CB 0.082 38.132 38.487 -0.729 0.000 1.500 83 N HN 0.444 nan 8.380 nan 0.000 0.445 84 F N 2.489 122.414 119.950 -0.042 0.000 2.464 84 F HA 0.242 4.769 4.527 0.000 0.000 0.353 84 F C 1.141 176.917 175.800 -0.040 0.000 1.191 84 F CA -1.040 56.937 58.000 -0.038 0.000 1.147 84 F CB 0.026 39.010 39.000 -0.027 0.000 1.294 84 F HN -0.084 nan 8.300 nan 0.000 0.583 85 D N 1.804 122.256 120.400 0.087 0.000 2.434 85 D HA 0.032 4.672 4.640 0.000 0.000 0.232 85 D C -0.561 175.748 176.300 0.014 0.000 1.166 85 D CA 0.426 54.434 54.000 0.014 0.000 0.830 85 D CB 0.044 40.816 40.800 -0.046 0.000 0.960 85 D HN 0.535 nan 8.370 nan 0.000 0.497 86 D N -0.863 119.564 120.400 0.046 0.000 2.753 86 D HA 0.199 4.839 4.640 0.000 0.000 0.224 86 D C -0.253 176.065 176.300 0.031 0.000 1.213 86 D CA -0.492 53.522 54.000 0.023 0.000 0.833 86 D CB 0.862 41.666 40.800 0.007 0.000 1.607 86 D HN -0.204 nan 8.370 nan 0.000 0.463 87 N N 1.646 120.358 118.700 0.021 0.000 2.747 87 N HA -0.187 4.553 4.740 0.000 0.000 0.249 87 N C -0.742 174.783 175.510 0.026 0.000 1.107 87 N CA 0.665 53.726 53.050 0.019 0.000 0.707 87 N CB -0.903 37.590 38.487 0.009 0.000 1.054 87 N HN 0.481 nan 8.380 nan 0.000 0.555 88 L N -0.122 121.121 121.223 0.033 0.000 2.804 88 L HA 0.179 4.519 4.340 0.000 0.000 0.294 88 L C 1.069 177.960 176.870 0.033 0.000 1.355 88 L CA -0.254 54.608 54.840 0.036 0.000 0.749 88 L CB 0.606 42.696 42.059 0.051 0.000 1.103 88 L HN -0.021 nan 8.230 nan 0.000 0.542 89 K N -0.291 120.130 120.400 0.034 0.000 2.379 89 K HA 0.118 4.438 4.320 0.000 0.000 0.194 89 K C 1.545 178.175 176.600 0.049 0.000 1.031 89 K CA 0.104 56.416 56.287 0.042 0.000 1.037 89 K CB 0.346 32.872 32.500 0.043 0.000 0.824 89 K HN 0.404 nan 8.250 nan 0.000 0.516 90 R N 0.908 121.433 120.500 0.041 0.000 2.148 90 R HA -0.026 4.314 4.340 0.000 0.000 0.227 90 R C 2.132 178.452 176.300 0.034 0.000 1.103 90 R CA 0.744 56.868 56.100 0.041 0.000 0.983 90 R CB -0.766 29.553 30.300 0.032 0.000 0.874 90 R HN -0.090 nan 8.270 nan 0.000 0.451 91 V N 1.258 121.186 119.914 0.023 0.000 2.255 91 V HA -0.227 3.893 4.120 0.000 0.000 0.247 91 V C 2.347 178.434 176.094 -0.012 0.000 1.051 91 V CA 1.801 64.104 62.300 0.005 0.000 1.018 91 V CB -0.319 31.506 31.823 0.004 0.000 0.641 91 V HN 0.131 nan 8.190 nan 0.000 0.445 92 V N -0.573 119.341 119.914 -0.000 0.000 2.626 92 V HA -0.162 3.958 4.120 0.000 0.000 0.252 92 V C 2.543 178.674 176.094 0.062 0.000 1.067 92 V CA 1.619 63.907 62.300 -0.020 0.000 1.081 92 V CB -0.766 31.070 31.823 0.022 0.000 0.686 92 V HN 0.377 nan 8.190 nan 0.000 0.468 93 R N 0.484 121.047 120.500 0.104 0.000 2.073 93 R HA 0.036 4.376 4.340 0.000 0.000 0.229 93 R C 1.395 177.758 176.300 0.106 0.000 1.120 93 R CA 0.862 57.056 56.100 0.156 0.000 0.967 93 R CB -0.270 30.100 30.300 0.115 0.000 0.862 93 R HN 0.326 nan 8.270 nan 0.000 0.436 97 D N 2.059 122.416 120.400 -0.072 0.000 2.092 97 D HA -0.088 4.552 4.640 0.000 0.000 0.193 97 D C 1.302 177.623 176.300 0.035 0.000 0.994 97 D CA 1.498 55.554 54.000 0.092 0.000 0.828 97 D CB -0.291 40.588 40.800 0.132 0.000 0.963 97 D HN 0.103 nan 8.370 nan 0.000 0.450 101 E N 0.252 120.598 120.200 0.244 0.000 2.285 101 E HA -0.011 4.339 4.350 0.000 0.000 0.194 101 E C 0.998 177.668 176.600 0.117 0.000 0.997 101 E CA 1.613 58.105 56.400 0.153 0.000 0.845 101 E CB -0.167 29.601 29.700 0.114 0.000 0.782 101 E HN 0.200 nan 8.360 nan 0.000 0.491 102 S N 0.934 116.698 115.700 0.106 0.000 2.603 102 S HA -0.012 4.458 4.470 0.000 0.000 0.220 102 S C -0.346 174.317 174.600 0.104 0.000 0.967 102 S CA 0.438 58.684 58.200 0.077 0.000 0.920 102 S CB -0.408 62.814 63.200 0.038 0.000 0.773 102 S HN 0.468 nan 8.310 nan 0.000 0.529 103 K N 0.669 121.170 120.400 0.169 0.000 4.838 103 K HA -0.083 4.237 4.320 0.000 0.000 0.300 103 K C -0.089 176.652 176.600 0.235 0.000 0.861 103 K CA 0.796 57.245 56.287 0.270 0.000 0.929 103 K CB -2.251 30.390 32.500 0.234 0.000 1.772 103 K HN 0.290 nan 8.250 nan 0.000 0.422 104 G N 0.545 109.392 108.800 0.078 0.000 2.696 104 G HA2 0.599 4.559 3.960 0.000 0.000 0.295 104 G HA3 0.599 4.559 3.960 0.000 0.000 0.295 104 G C 0.093 174.649 174.900 -0.573 0.000 1.398 104 G CA -0.807 44.153 45.100 -0.233 0.000 0.920 104 G HN 0.393 nan 8.290 nan 0.000 0.492 105 I N 0.134 120.254 120.570 -0.751 0.000 2.439 105 I HA 0.241 4.411 4.170 0.000 0.000 0.251 105 I C 1.225 177.224 176.117 -0.197 0.000 1.139 105 I CA 1.437 62.347 61.300 -0.650 0.000 1.438 105 I CB 0.142 37.820 38.000 -0.536 0.000 1.085 105 I HN 0.568 nan 8.210 nan 0.000 0.427 106 G N -0.234 108.457 108.800 -0.182 0.000 2.733 106 G HA2 0.599 4.559 3.960 0.000 0.000 0.288 106 G HA3 0.599 4.559 3.960 0.000 0.000 0.288 106 G C -2.055 172.794 174.900 -0.085 0.000 1.373 106 G CA -0.393 44.685 45.100 -0.037 0.000 0.895 106 G HN 0.007 nan 8.290 nan 0.000 0.479 107 L N 0.627 121.814 121.223 -0.059 0.000 2.641 107 L HA 0.610 4.950 4.340 0.000 0.000 0.261 107 L C -0.120 176.669 176.870 -0.134 0.000 0.926 107 L CA -0.495 54.260 54.840 -0.143 0.000 0.917 107 L CB 1.828 43.762 42.059 -0.208 0.000 1.361 107 L HN 0.893 nan 8.230 nan 0.000 0.417 108 S N 2.766 118.371 115.700 -0.159 0.000 2.638 108 S HA 0.816 5.286 4.470 0.000 0.000 0.298 108 S C 1.150 175.657 174.600 -0.155 0.000 1.111 108 S CA -0.192 57.931 58.200 -0.129 0.000 1.027 108 S CB 1.677 64.818 63.200 -0.098 0.000 1.064 108 S HN 1.037 nan 8.310 nan 0.000 0.525 109 A N 1.428 124.180 122.820 -0.114 0.000 1.892 109 A HA 0.039 4.359 4.320 0.000 0.000 0.218 109 A C -0.504 177.021 177.584 -0.098 0.000 1.188 109 A CA 1.716 53.692 52.037 -0.101 0.000 0.631 109 A CB -2.253 16.704 19.000 -0.071 0.000 0.822 109 A HN 0.721 nan 8.150 nan 0.000 0.447 110 P HA -0.188 nan 4.420 nan 0.000 0.217 110 P C 1.136 178.374 177.300 -0.104 0.000 1.148 110 P CA 1.368 64.423 63.100 -0.075 0.000 0.828 110 P CB -0.171 31.504 31.700 -0.042 0.000 0.783 111 Q N -0.779 118.917 119.800 -0.174 0.000 2.488 111 Q HA -0.005 4.335 4.340 0.000 0.000 0.211 111 Q C 0.993 176.918 176.000 -0.125 0.000 0.967 111 Q CA 0.902 56.593 55.803 -0.187 0.000 0.926 111 Q CB -0.095 28.468 28.738 -0.291 0.000 0.992 111 Q HN 0.284 nan 8.270 nan 0.000 0.506 112 V N -2.782 117.069 119.914 -0.104 0.000 2.988 112 V HA 0.256 4.376 4.120 0.000 0.000 0.356 112 V C 0.294 176.355 176.094 -0.055 0.000 1.380 112 V CA -0.272 61.983 62.300 -0.076 0.000 1.184 112 V CB -0.333 31.442 31.823 -0.080 0.000 1.204 112 V HN 0.459 nan 8.190 nan 0.000 0.530 113 N N 0.814 119.483 118.700 -0.052 0.000 2.776 113 N HA -0.167 4.573 4.740 0.000 0.000 0.250 113 N C -0.442 175.049 175.510 -0.031 0.000 1.112 113 N CA 0.759 53.788 53.050 -0.035 0.000 0.733 113 N CB -0.633 37.840 38.487 -0.024 0.000 1.097 113 N HN 0.747 nan 8.380 nan 0.000 0.558 114 I N 1.021 121.568 120.570 -0.040 0.000 2.382 114 I HA 0.093 4.263 4.170 0.000 0.000 0.285 114 I C 0.767 176.861 176.117 -0.037 0.000 1.007 114 I CA -0.445 60.834 61.300 -0.034 0.000 1.142 114 I CB 1.688 39.666 38.000 -0.037 0.000 1.289 114 I HN -0.018 nan 8.210 nan 0.000 0.453 115 S N 5.257 120.939 115.700 -0.031 0.000 3.811 115 S HA 0.185 4.655 4.470 0.000 0.000 0.205 115 S C 0.022 174.599 174.600 -0.039 0.000 1.445 115 S CA -0.145 58.035 58.200 -0.034 0.000 1.097 115 S CB -0.739 62.444 63.200 -0.028 0.000 1.350 115 S HN 0.393 nan 8.310 nan 0.000 0.471 116 K N 0.883 121.258 120.400 -0.041 0.000 2.267 116 K HA 0.420 4.740 4.320 0.000 0.000 0.246 116 K C -0.009 176.570 176.600 -0.035 0.000 0.954 116 K CA -0.758 55.505 56.287 -0.041 0.000 0.824 116 K CB 0.838 33.315 32.500 -0.038 0.000 1.167 116 K HN 0.069 nan 8.250 nan 0.000 0.431 117 R N 2.540 123.026 120.500 -0.022 0.000 4.576 117 R HA 0.215 4.555 4.340 0.000 0.000 0.185 117 R C -0.439 175.887 176.300 0.043 0.000 1.837 117 R CA 0.148 56.251 56.100 0.005 0.000 1.520 117 R CB -0.834 29.486 30.300 0.034 0.000 1.403 117 R HN 0.371 nan 8.270 nan 0.000 0.831 118 I N 1.355 121.934 120.570 0.014 0.000 2.436 118 I HA 0.400 4.570 4.170 0.000 0.000 0.289 118 I C -0.119 176.002 176.117 0.007 0.000 1.010 118 I CA -0.607 60.708 61.300 0.024 0.000 1.098 118 I CB 2.000 39.993 38.000 -0.013 0.000 1.266 118 I HN 0.073 nan 8.210 nan 0.000 0.434 119 I N 6.893 127.499 120.570 0.060 0.000 2.498 119 I HA 0.552 4.723 4.170 0.000 0.000 0.290 119 I C -0.700 175.483 176.117 0.110 0.000 1.032 119 I CA -0.890 60.457 61.300 0.078 0.000 1.073 119 I CB 2.179 40.246 38.000 0.112 0.000 1.251 119 I HN 0.333 nan 8.210 nan 0.000 0.426 120 V N 3.264 123.188 119.914 0.017 0.000 3.040 120 V HA 0.852 4.972 4.120 0.000 0.000 0.312 120 V C -1.440 174.770 176.094 0.193 0.000 1.115 120 V CA -0.444 61.814 62.300 -0.070 0.000 0.998 120 V CB 1.911 33.306 31.823 -0.715 0.000 1.042 120 V HN 1.017 nan 8.190 nan 0.000 0.433 121 W N 1.638 123.035 121.300 0.161 0.000 2.874 121 W HA 0.836 5.496 4.660 0.000 0.000 0.403 121 W C -1.805 174.943 176.519 0.380 0.000 1.144 121 W CA -0.553 56.924 57.345 0.219 0.000 1.175 121 W CB 1.343 30.888 29.460 0.142 0.000 1.483 121 W HN 0.849 nan 8.180 nan 0.000 0.591 122 N N -0.015 119.081 118.700 0.660 0.000 2.976 122 N HA 0.334 5.074 4.740 0.000 0.000 0.249 122 N C 0.012 175.808 175.510 0.476 0.000 1.258 122 N CA 0.258 53.606 53.050 0.496 0.000 0.864 122 N CB 1.479 40.218 38.487 0.420 0.000 1.551 122 N HN 0.974 nan 8.380 nan 0.000 0.607 123 A N 3.156 126.272 122.820 0.493 0.000 2.070 123 A HA 0.113 4.433 4.320 0.000 0.000 0.220 123 A C 0.620 178.403 177.584 0.332 0.000 1.159 123 A CA 0.835 53.053 52.037 0.301 0.000 0.656 123 A CB -0.153 18.918 19.000 0.119 0.000 0.800 123 A HN 0.566 nan 8.150 nan 0.000 0.453 124 L N 0.738 122.155 121.223 0.323 0.000 2.426 124 L HA 0.268 4.608 4.340 0.000 0.000 0.255 124 L C 0.373 177.403 176.870 0.268 0.000 1.080 124 L CA -0.597 54.385 54.840 0.236 0.000 0.960 124 L CB 0.566 42.710 42.059 0.141 0.000 1.326 124 L HN 0.618 nan 8.230 nan 0.000 0.441 125 Y N -0.924 119.440 120.300 0.107 0.000 2.481 125 Y HA 0.229 4.779 4.550 0.000 0.000 0.258 125 Y C 1.544 177.482 175.900 0.064 0.000 1.103 125 Y CA -0.525 57.650 58.100 0.126 0.000 1.287 125 Y CB -0.227 38.346 38.460 0.190 0.000 1.108 125 Y HN 0.349 nan 8.280 nan 0.000 0.529 126 E N 1.722 121.696 120.200 -0.377 0.000 2.274 126 E HA -0.036 4.314 4.350 0.000 0.000 0.194 126 E C -0.228 176.289 176.600 -0.138 0.000 0.996 126 E CA 0.904 57.127 56.400 -0.295 0.000 0.840 126 E CB -0.026 29.488 29.700 -0.310 0.000 0.772 126 E HN 0.504 nan 8.360 nan 0.000 0.491 127 K N 1.352 121.696 120.400 -0.093 0.000 2.621 127 K HA 0.280 4.600 4.320 0.000 0.000 0.233 127 K C -0.518 176.039 176.600 -0.071 0.000 0.972 127 K CA -0.660 55.583 56.287 -0.074 0.000 0.988 127 K CB 1.838 34.306 32.500 -0.052 0.000 1.187 127 K HN -0.182 nan 8.250 nan 0.000 0.471 128 R N 2.431 122.849 120.500 -0.137 0.000 2.590 128 R HA 0.215 4.556 4.340 0.000 0.000 0.274 128 R C -0.818 175.390 176.300 -0.153 0.000 1.061 128 R CA 0.361 56.332 56.100 -0.215 0.000 1.081 128 R CB 0.553 30.583 30.300 -0.450 0.000 0.984 128 R HN 0.586 nan 8.270 nan 0.000 0.448 129 K N 1.873 122.193 120.400 -0.134 0.000 2.575 129 K HA 0.104 4.424 4.320 0.000 0.000 0.255 129 K C -1.112 175.422 176.600 -0.110 0.000 0.953 129 K CA -0.535 55.692 56.287 -0.101 0.000 0.840 129 K CB 1.720 34.186 32.500 -0.056 0.000 1.303 129 K HN 0.616 nan 8.250 nan 0.000 0.438 130 E N 2.156 122.291 120.200 -0.107 0.000 2.415 130 E HA 0.027 4.377 4.350 0.000 0.000 0.262 130 E C -0.348 176.201 176.600 -0.084 0.000 1.038 130 E CA -0.322 56.012 56.400 -0.109 0.000 0.921 130 E CB 0.474 30.126 29.700 -0.081 0.000 0.950 130 E HN 0.486 nan 8.360 nan 0.000 0.438 131 E N 0.547 120.692 120.200 -0.091 0.000 2.494 131 E HA -0.320 4.030 4.350 0.000 0.000 0.249 131 E C -0.462 176.102 176.600 -0.060 0.000 1.184 131 E CA 1.276 57.631 56.400 -0.074 0.000 0.727 131 E CB -1.684 27.985 29.700 -0.052 0.000 1.281 131 E HN 0.740 nan 8.360 nan 0.000 0.405 132 N N -0.386 118.279 118.700 -0.059 0.000 2.159 132 N HA 0.030 4.770 4.740 0.000 0.000 0.217 132 N C -0.607 174.898 175.510 -0.009 0.000 1.223 132 N CA -0.101 52.940 53.050 -0.014 0.000 0.896 132 N CB 0.505 38.996 38.487 0.006 0.000 1.064 132 N HN 0.162 nan 8.380 nan 0.000 0.518 133 E N 1.044 121.194 120.200 -0.082 0.000 2.249 133 E HA 0.272 4.622 4.350 0.000 0.000 0.280 133 E C -0.527 176.009 176.600 -0.107 0.000 1.016 133 E CA -0.446 55.896 56.400 -0.096 0.000 0.830 133 E CB 1.235 30.723 29.700 -0.354 0.000 1.081 133 E HN 0.065 nan 8.360 nan 0.000 0.395 134 R N 2.838 123.248 120.500 -0.151 0.000 2.338 134 R HA 0.491 4.832 4.340 0.000 0.000 0.317 134 R C -0.511 175.560 176.300 -0.382 0.000 0.968 134 R CA -0.614 55.196 56.100 -0.483 0.000 0.849 134 R CB 0.771 30.457 30.300 -1.023 0.000 1.128 134 R HN 0.475 nan 8.270 nan 0.000 0.448 135 I N 3.327 123.567 120.570 -0.549 0.000 2.436 135 I HA 0.391 4.561 4.170 0.000 0.000 0.289 135 I C -0.882 174.816 176.117 -0.700 0.000 1.010 135 I CA -0.570 60.514 61.300 -0.359 0.000 1.098 135 I CB 1.306 39.230 38.000 -0.128 0.000 1.266 135 I HN 0.387 nan 8.210 nan 0.000 0.434 136 F N 6.932 126.799 119.950 -0.138 0.000 2.577 136 F HA 0.501 5.028 4.527 0.000 0.000 0.344 136 F C -0.327 175.530 175.800 0.095 0.000 1.145 136 F CA -0.459 57.485 58.000 -0.094 0.000 0.996 136 F CB 1.112 40.034 39.000 -0.130 0.000 1.248 136 F HN 0.133 nan 8.300 nan 0.000 0.447 137 I N 3.761 124.531 120.570 0.332 0.000 2.396 137 I HA 0.279 4.449 4.170 0.000 0.000 0.292 137 I C 0.249 176.609 176.117 0.405 0.000 0.999 137 I CA -0.360 61.112 61.300 0.286 0.000 1.310 137 I CB 0.619 38.737 38.000 0.197 0.000 1.404 137 I HN 0.498 nan 8.210 nan 0.000 0.496 138 N N 3.358 122.244 118.700 0.310 0.000 2.705 138 N HA -0.137 4.603 4.740 0.000 0.000 0.255 138 N C -2.361 173.432 175.510 0.471 0.000 1.008 138 N CA 0.315 53.571 53.050 0.343 0.000 0.742 138 N CB -1.309 37.358 38.487 0.300 0.000 0.906 138 N HN 0.409 nan 8.380 nan 0.000 0.541 139 P HA 0.368 nan 4.420 nan 0.000 0.277 139 P C -0.266 177.379 177.300 0.575 0.000 1.271 139 P CA -0.170 63.271 63.100 0.568 0.000 0.795 139 P CB 1.421 33.509 31.700 0.646 0.000 1.101 140 S N -0.518 115.375 115.700 0.321 0.000 2.542 140 S HA 0.482 4.952 4.470 0.000 0.000 0.276 140 S C -1.068 173.452 174.600 -0.132 0.000 1.148 140 S CA -0.674 57.635 58.200 0.181 0.000 0.886 140 S CB 0.436 63.767 63.200 0.220 0.000 1.109 140 S HN 0.259 nan 8.310 nan 0.000 0.458 141 I N 4.513 124.937 120.570 -0.243 0.000 2.307 141 I HA 0.246 4.416 4.170 0.000 0.000 0.289 141 I C 1.303 177.372 176.117 -0.080 0.000 1.021 141 I CA -0.417 60.744 61.300 -0.232 0.000 1.224 141 I CB 1.637 39.474 38.000 -0.273 0.000 1.376 141 I HN 0.622 nan 8.210 nan 0.000 0.470 142 V N 2.126 121.997 119.914 -0.073 0.000 2.992 142 V HA 0.333 4.453 4.120 0.000 0.000 0.250 142 V C 0.640 176.717 176.094 -0.029 0.000 1.090 142 V CA 1.020 63.302 62.300 -0.030 0.000 1.101 142 V CB -0.037 31.773 31.823 -0.021 0.000 0.743 142 V HN 0.727 nan 8.190 nan 0.000 0.468 143 E N 0.184 120.355 120.200 -0.048 0.000 2.396 143 E HA 0.398 4.749 4.350 0.000 0.000 0.280 143 E C -1.702 174.867 176.600 -0.051 0.000 1.065 143 E CA -0.383 55.995 56.400 -0.037 0.000 0.831 143 E CB 2.367 32.050 29.700 -0.029 0.000 1.272 143 E HN 0.714 nan 8.360 nan 0.000 0.443 144 Q N -0.650 119.128 119.800 -0.036 0.000 2.456 144 Q HA 0.651 4.991 4.340 0.000 0.000 0.283 144 Q C -0.281 175.704 176.000 -0.025 0.000 1.084 144 Q CA -0.899 54.882 55.803 -0.037 0.000 0.801 144 Q CB 1.805 30.525 28.738 -0.029 0.000 1.434 144 Q HN 0.450 nan 8.270 nan 0.000 0.419 145 S N 0.836 116.521 115.700 -0.024 0.000 2.606 145 S HA 0.136 4.606 4.470 0.000 0.000 0.257 145 S C 0.527 175.121 174.600 -0.011 0.000 1.327 145 S CA -0.516 57.674 58.200 -0.016 0.000 0.984 145 S CB 0.404 63.595 63.200 -0.015 0.000 0.941 145 S HN 0.649 nan 8.310 nan 0.000 0.576 146 L N 1.028 122.246 121.223 -0.009 0.000 2.388 146 L HA 0.349 4.689 4.340 0.000 0.000 0.209 146 L C 0.516 177.383 176.870 -0.006 0.000 1.061 146 L CA 0.613 55.449 54.840 -0.006 0.000 0.834 146 L CB -0.775 41.281 42.059 -0.005 0.000 1.029 146 L HN 0.586 nan 8.230 nan 0.000 0.473 147 V N 2.366 122.277 119.914 -0.006 0.000 2.529 147 V HA 0.007 4.127 4.120 0.000 0.000 0.292 147 V C 0.508 176.598 176.094 -0.006 0.000 1.028 147 V CA 0.148 62.445 62.300 -0.005 0.000 1.074 147 V CB 0.145 31.966 31.823 -0.004 0.000 0.958 147 V HN 0.260 nan 8.190 nan 0.000 0.481 148 K N 4.718 125.115 120.400 -0.006 0.000 2.295 148 K HA 0.816 5.136 4.320 0.000 0.000 0.239 148 K C -1.508 175.088 176.600 -0.006 0.000 0.991 148 K CA -1.073 55.211 56.287 -0.006 0.000 0.845 148 K CB 2.228 34.724 32.500 -0.006 0.000 1.197 148 K HN 0.259 nan 8.250 nan 0.000 0.441 149 L N 1.401 122.620 121.223 -0.006 0.000 2.464 149 L HA 0.296 4.636 4.340 0.000 0.000 0.266 149 L C -0.898 175.969 176.870 -0.006 0.000 0.965 149 L CA -0.364 54.472 54.840 -0.006 0.000 0.833 149 L CB 2.005 44.060 42.059 -0.006 0.000 1.296 149 L HN 0.437 nan 8.230 nan 0.000 0.405 150 K N 4.842 125.238 120.400 -0.007 0.000 2.250 150 K HA 0.568 4.888 4.320 0.000 0.000 0.285 150 K C -1.215 175.383 176.600 -0.004 0.000 1.097 150 K CA -0.198 56.085 56.287 -0.007 0.000 0.913 150 K CB 0.408 32.902 32.500 -0.010 0.000 1.179 150 K HN 0.460 nan 8.250 nan 0.000 0.462 151 L N 4.417 125.640 121.223 0.000 0.000 2.362 151 L HA 0.502 4.842 4.340 0.000 0.000 0.271 151 L C 0.212 177.088 176.870 0.011 0.000 1.002 151 L CA -1.215 53.625 54.840 -0.000 0.000 0.818 151 L CB 1.632 43.685 42.059 -0.010 0.000 1.298 151 L HN 0.393 nan 8.230 nan 0.000 0.420 152 I N 1.710 122.286 120.570 0.009 0.000 2.813 152 I HA 0.058 4.228 4.170 0.000 0.000 0.287 152 I C 0.247 176.374 176.117 0.017 0.000 1.196 152 I CA 0.766 62.079 61.300 0.022 0.000 1.421 152 I CB 0.339 38.347 38.000 0.013 0.000 1.365 152 I HN 0.633 nan 8.210 nan 0.000 0.591 153 E N 1.952 122.180 120.200 0.047 0.000 2.392 153 E HA 0.643 4.993 4.350 0.000 0.000 0.279 153 E C -0.815 175.744 176.600 -0.069 0.000 0.964 153 E CA -0.749 55.641 56.400 -0.016 0.000 0.777 153 E CB 2.352 32.103 29.700 0.085 0.000 1.249 153 E HN 0.721 nan 8.360 nan 0.000 0.449 154 G N -0.006 108.624 108.800 -0.284 0.000 2.658 154 G HA2 0.637 4.598 3.960 0.000 0.000 0.292 154 G HA3 0.637 4.598 3.960 0.000 0.000 0.292 154 G C -1.500 173.051 174.900 -0.581 0.000 1.320 154 G CA -0.404 44.508 45.100 -0.313 0.000 0.933 154 G HN 0.539 nan 8.290 nan 0.000 0.476 155 C N 0.641 119.717 119.300 -0.374 0.000 2.985 155 C HA 0.477 4.937 4.460 0.000 0.000 0.332 155 C C 0.862 175.859 174.990 0.012 0.000 1.164 155 C CA -0.540 58.352 59.018 -0.210 0.000 1.347 155 C CB 0.975 28.664 27.740 -0.084 0.000 1.764 155 C HN 0.651 nan 8.230 nan 0.000 0.489 156 L N 3.166 124.384 121.223 -0.008 0.000 2.376 156 L HA 0.171 4.511 4.340 0.000 0.000 0.219 156 L C 2.004 178.882 176.870 0.012 0.000 1.133 156 L CA 1.606 56.440 54.840 -0.011 0.000 0.816 156 L CB -0.133 41.889 42.059 -0.061 0.000 0.933 156 L HN 0.781 nan 8.230 nan 0.000 0.449 157 S N -0.901 114.822 115.700 0.040 0.000 2.573 157 S HA 0.340 4.810 4.470 0.000 0.000 0.244 157 S C -0.496 173.933 174.600 -0.285 0.000 0.984 157 S CA -0.192 57.944 58.200 -0.106 0.000 1.001 157 S CB -0.294 62.817 63.200 -0.149 0.000 0.788 157 S HN 0.119 nan 8.310 nan 0.000 0.456 158 F N -0.150 119.859 119.950 0.099 0.000 2.991 158 F HA 0.313 4.840 4.527 0.000 0.000 0.355 158 F C 0.800 176.652 175.800 0.086 0.000 1.262 158 F CA -1.017 57.057 58.000 0.124 0.000 1.127 158 F CB 0.853 39.973 39.000 0.201 0.000 1.447 158 F HN 0.050 nan 8.300 nan 0.000 0.584 159 G N 3.181 112.119 108.800 0.231 0.000 3.286 159 G HA2 0.212 4.173 3.960 0.000 0.000 0.213 159 G HA3 0.212 4.173 3.960 0.000 0.000 0.213 159 G C -0.029 174.965 174.900 0.157 0.000 1.274 159 G CA 0.712 45.906 45.100 0.157 0.000 1.218 159 G HN 0.347 nan 8.290 nan 0.000 0.504 160 I N -0.749 119.949 120.570 0.214 0.000 2.846 160 I HA 0.551 4.721 4.170 0.000 0.000 0.307 160 I C -0.230 176.002 176.117 0.192 0.000 1.053 160 I CA -1.014 60.394 61.300 0.179 0.000 1.050 160 I CB 2.480 40.599 38.000 0.199 0.000 1.239 160 I HN 0.379 nan 8.210 nan 0.000 0.439 161 E N 2.637 122.926 120.200 0.149 0.000 2.430 161 E HA 0.863 5.213 4.350 0.000 0.000 0.279 161 E C -0.991 175.679 176.600 0.117 0.000 1.003 161 E CA -1.088 55.414 56.400 0.170 0.000 0.801 161 E CB 2.452 32.202 29.700 0.084 0.000 1.313 161 E HN 0.844 nan 8.360 nan 0.000 0.459 162 G N 0.927 109.813 108.800 0.144 0.000 2.347 162 G HA2 0.190 4.150 3.960 0.000 0.000 0.303 162 G HA3 0.190 4.150 3.960 0.000 0.000 0.303 162 G C -1.591 173.342 174.900 0.055 0.000 1.481 162 G CA -1.125 44.003 45.100 0.046 0.000 0.914 162 G HN 0.456 nan 8.290 nan 0.000 0.638 163 K N -0.297 120.103 120.400 0.001 0.000 2.350 163 K HA 0.536 4.856 4.320 0.000 0.000 0.279 163 K C -0.341 176.247 176.600 -0.020 0.000 1.027 163 K CA -0.304 55.984 56.287 0.001 0.000 0.969 163 K CB 1.671 34.163 32.500 -0.014 0.000 0.954 163 K HN 0.301 nan 8.250 nan 0.000 0.474 164 V N 2.273 122.194 119.914 0.010 0.000 2.760 164 V HA 0.168 4.288 4.120 0.000 0.000 0.309 164 V C -0.666 175.428 176.094 0.001 0.000 1.077 164 V CA -0.857 61.442 62.300 -0.003 0.000 0.910 164 V CB 1.955 33.808 31.823 0.049 0.000 1.008 164 V HN 0.754 nan 8.190 nan 0.000 0.424 165 E N 4.321 124.513 120.200 -0.013 0.000 2.146 165 E HA 0.589 4.939 4.350 0.000 0.000 0.282 165 E C -0.792 175.806 176.600 -0.004 0.000 0.989 165 E CA -0.526 55.868 56.400 -0.009 0.000 0.799 165 E CB 0.905 30.596 29.700 -0.015 0.000 1.088 165 E HN 0.579 nan 8.360 nan 0.000 0.397 166 R N 3.676 124.177 120.500 0.001 0.000 2.808 166 R HA 0.478 4.818 4.340 0.000 0.000 0.272 166 R C -2.653 173.647 176.300 0.001 0.000 0.995 166 R CA -2.356 53.747 56.100 0.006 0.000 0.917 166 R CB 1.136 31.445 30.300 0.015 0.000 1.217 166 R HN 0.335 nan 8.270 nan 0.000 0.471 167 P HA -0.059 nan 4.420 nan 0.000 0.270 167 P C 0.368 177.663 177.300 -0.009 0.000 1.223 167 P CA 0.060 63.156 63.100 -0.006 0.000 0.785 167 P CB 0.838 32.532 31.700 -0.009 0.000 0.923 168 S N 1.641 117.334 115.700 -0.010 0.000 2.377 168 S HA 0.018 4.488 4.470 0.000 0.000 0.223 168 S C 0.659 175.251 174.600 -0.013 0.000 1.030 168 S CA 0.730 58.925 58.200 -0.010 0.000 0.970 168 S CB -0.442 62.755 63.200 -0.006 0.000 0.830 168 S HN 0.329 nan 8.310 nan 0.000 0.473 169 I N 1.747 122.305 120.570 -0.019 0.000 2.608 169 I HA 0.488 4.658 4.170 0.000 0.000 0.295 169 I C -1.349 174.736 176.117 -0.053 0.000 1.049 169 I CA -1.041 60.242 61.300 -0.028 0.000 1.063 169 I CB 2.428 40.417 38.000 -0.018 0.000 1.248 169 I HN 0.100 nan 8.210 nan 0.000 0.424 170 V N 1.372 121.233 119.914 -0.089 0.000 2.760 170 V HA 0.531 4.651 4.120 0.000 0.000 0.309 170 V C -0.273 175.724 176.094 -0.161 0.000 1.077 170 V CA -0.686 61.532 62.300 -0.136 0.000 0.910 170 V CB 1.513 33.214 31.823 -0.203 0.000 1.008 170 V HN 0.685 nan 8.190 nan 0.000 0.424 171 S N 4.704 120.325 115.700 -0.130 0.000 2.448 171 S HA 0.650 5.120 4.470 0.000 0.000 0.279 171 S C -0.234 174.270 174.600 -0.161 0.000 1.195 171 S CA -0.463 57.669 58.200 -0.112 0.000 1.051 171 S CB -0.241 62.919 63.200 -0.067 0.000 0.948 171 S HN 0.542 nan 8.310 nan 0.000 0.493 172 I N 3.637 124.109 120.570 -0.163 0.000 2.707 172 I HA 0.528 4.698 4.170 0.000 0.000 0.309 172 I C 0.276 176.393 176.117 -0.000 0.000 1.001 172 I CA -0.615 60.575 61.300 -0.183 0.000 1.129 172 I CB 1.753 39.568 38.000 -0.310 0.000 1.308 172 I HN 0.676 nan 8.210 nan 0.000 0.466 173 S N 5.476 121.220 115.700 0.074 0.000 2.668 173 S HA 0.749 5.219 4.470 0.000 0.000 0.277 173 S C -1.215 173.519 174.600 0.225 0.000 1.170 173 S CA -0.544 57.708 58.200 0.087 0.000 0.994 173 S CB 1.326 64.529 63.200 0.006 0.000 1.051 173 S HN 0.584 nan 8.310 nan 0.000 0.484 174 Y N 0.748 121.080 120.300 0.052 0.000 2.728 174 Y HA 0.835 5.385 4.550 0.000 0.000 0.330 174 Y C -2.056 173.833 175.900 -0.019 0.000 1.234 174 Y CA -1.810 56.379 58.100 0.148 0.000 1.070 174 Y CB 0.535 39.227 38.460 0.388 0.000 1.300 174 Y HN 0.569 nan 8.280 nan 0.000 0.467 175 Y N 1.251 121.720 120.300 0.283 0.000 2.429 175 Y HA 0.389 4.939 4.550 0.000 0.000 0.342 175 Y C -0.074 175.954 175.900 0.214 0.000 1.004 175 Y CA -0.803 57.390 58.100 0.155 0.000 1.075 175 Y CB 1.421 39.961 38.460 0.133 0.000 1.214 175 Y HN 0.770 nan 8.280 nan 0.000 0.455 176 D N 0.494 121.057 120.400 0.271 0.000 2.425 176 D HA 0.036 4.676 4.640 0.000 0.000 0.274 176 D C 0.967 177.334 176.300 0.112 0.000 1.242 176 D CA -0.210 53.882 54.000 0.153 0.000 1.060 176 D CB 0.488 41.350 40.800 0.103 0.000 1.112 176 D HN 0.547 nan 8.370 nan 0.000 0.561 177 I N -0.997 119.602 120.570 0.049 0.000 2.676 177 I HA -0.149 4.021 4.170 0.000 0.000 0.259 177 I C 0.712 176.811 176.117 -0.031 0.000 1.194 177 I CA 0.838 62.150 61.300 0.020 0.000 1.473 177 I CB -0.277 37.734 38.000 0.018 0.000 1.096 177 I HN 0.258 nan 8.210 nan 0.000 0.443 178 N N 0.308 118.946 118.700 -0.103 0.000 2.270 178 N HA 0.230 4.970 4.740 0.000 0.000 0.198 178 N C 0.885 176.135 175.510 -0.434 0.000 1.117 178 N CA 0.681 53.562 53.050 -0.281 0.000 0.845 178 N CB 0.983 39.239 38.487 -0.385 0.000 0.980 178 N HN 0.284 nan 8.380 nan 0.000 0.486 179 G N -0.197 108.485 108.800 -0.196 0.000 2.132 179 G HA2 -0.282 3.678 3.960 0.000 0.000 0.234 179 G HA3 -0.282 3.678 3.960 0.000 0.000 0.234 179 G C -0.741 174.246 174.900 0.146 0.000 0.989 179 G CA -0.374 44.690 45.100 -0.061 0.000 0.676 179 G HN 0.256 nan 8.290 nan 0.000 0.522 180 Y N 0.547 121.007 120.300 0.267 0.000 2.316 180 Y HA 0.545 5.095 4.550 0.000 0.000 0.331 180 Y C 0.935 176.941 175.900 0.176 0.000 1.083 180 Y CA -1.159 57.063 58.100 0.203 0.000 1.206 180 Y CB 0.878 39.396 38.460 0.097 0.000 1.195 180 Y HN 0.209 nan 8.280 nan 0.000 0.497 181 K N 3.294 123.755 120.400 0.102 0.000 2.355 181 K HA 0.132 4.452 4.320 0.000 0.000 0.270 181 K C -0.839 175.564 176.600 -0.327 0.000 1.003 181 K CA 0.029 56.071 56.287 -0.409 0.000 0.957 181 K CB 0.331 32.541 32.500 -0.485 0.000 0.939 181 K HN 0.744 nan 8.250 nan 0.000 0.482 182 H N 2.587 121.313 119.070 -0.573 0.000 2.851 182 H HA 0.336 4.892 4.556 0.000 0.000 0.372 182 H C -1.221 173.895 175.328 -0.354 0.000 1.158 182 H CA -0.989 54.766 56.048 -0.489 0.000 1.159 182 H CB 1.544 30.842 29.762 -0.772 0.000 1.757 182 H HN 0.241 nan 8.280 nan 0.000 0.546 183 L N 2.096 123.275 121.223 -0.074 0.000 2.346 183 L HA 0.445 4.785 4.340 0.000 0.000 0.276 183 L C -0.399 176.510 176.870 0.066 0.000 1.006 183 L CA -0.260 54.570 54.840 -0.016 0.000 0.817 183 L CB 1.529 43.562 42.059 -0.044 0.000 1.272 183 L HN 0.546 nan 8.230 nan 0.000 0.421 184 K N 2.735 123.188 120.400 0.089 0.000 2.557 184 K HA 0.585 4.905 4.320 0.000 0.000 0.261 184 K C -1.676 174.940 176.600 0.027 0.000 0.932 184 K CA -0.563 55.788 56.287 0.107 0.000 0.829 184 K CB 1.847 34.499 32.500 0.254 0.000 1.358 184 K HN 0.311 nan 8.250 nan 0.000 0.430 185 I N 4.895 125.477 120.570 0.019 0.000 2.328 185 I HA 0.291 4.461 4.170 0.000 0.000 0.287 185 I C -0.468 175.646 176.117 -0.004 0.000 1.012 185 I CA -0.469 60.823 61.300 -0.014 0.000 1.195 185 I CB 0.864 38.862 38.000 -0.004 0.000 1.350 185 I HN 0.509 nan 8.210 nan 0.000 0.464 186 L N 7.811 129.005 121.223 -0.047 0.000 2.275 186 L HA 0.458 4.798 4.340 0.000 0.000 0.288 186 L C 0.357 177.232 176.870 0.009 0.000 1.046 186 L CA -0.470 54.367 54.840 -0.005 0.000 0.805 186 L CB 1.147 43.157 42.059 -0.082 0.000 1.193 186 L HN 0.592 nan 8.230 nan 0.000 0.426 187 K N 2.352 122.791 120.400 0.066 0.000 2.433 187 K HA 0.835 5.155 4.320 0.000 0.000 0.252 187 K C 0.225 176.877 176.600 0.087 0.000 1.015 187 K CA 0.022 56.341 56.287 0.053 0.000 0.860 187 K CB 2.147 34.672 32.500 0.041 0.000 1.359 187 K HN 0.590 nan 8.250 nan 0.000 0.452 188 G N 1.509 110.338 108.800 0.048 0.000 2.550 188 G HA2 -0.340 3.620 3.960 0.000 0.000 0.277 188 G HA3 -0.340 3.620 3.960 0.000 0.000 0.277 188 G C 0.623 175.524 174.900 0.002 0.000 1.190 188 G CA 0.220 45.343 45.100 0.037 0.000 0.971 188 G HN 0.784 nan 8.290 nan 0.000 0.559 189 I N 0.810 121.357 120.570 -0.038 0.000 2.493 189 I HA -0.090 4.080 4.170 0.000 0.000 0.254 189 I C 2.339 178.327 176.117 -0.215 0.000 1.160 189 I CA 1.909 63.123 61.300 -0.144 0.000 1.445 189 I CB -0.296 37.592 38.000 -0.187 0.000 1.086 189 I HN 0.566 nan 8.210 nan 0.000 0.433 190 H N -0.877 118.211 119.070 0.029 0.000 2.470 190 H HA -0.037 4.519 4.556 0.000 0.000 0.289 190 H C 2.404 177.690 175.328 -0.070 0.000 1.033 190 H CA 1.265 57.365 56.048 0.086 0.000 1.331 190 H CB 0.094 30.072 29.762 0.359 0.000 1.414 190 H HN 0.300 nan 8.280 nan 0.000 0.545 191 S N 0.305 116.039 115.700 0.055 0.000 2.461 191 S HA -0.088 4.382 4.470 0.000 0.000 0.228 191 S C 2.205 176.766 174.600 -0.066 0.000 1.005 191 S CA 0.526 58.716 58.200 -0.017 0.000 0.942 191 S CB 0.197 63.391 63.200 -0.010 0.000 0.776 191 S HN 0.149 nan 8.310 nan 0.000 0.514 192 R N 1.235 121.664 120.500 -0.119 0.000 2.052 192 R HA 0.252 4.592 4.340 0.000 0.000 0.226 192 R C 1.923 178.110 176.300 -0.188 0.000 1.145 192 R CA 1.651 57.677 56.100 -0.123 0.000 0.952 192 R CB -1.139 29.085 30.300 -0.126 0.000 0.847 192 R HN 0.469 nan 8.270 nan 0.000 0.431 193 I N 0.217 120.553 120.570 -0.391 0.000 2.286 193 I HA -0.206 3.964 4.170 0.000 0.000 0.248 193 I C 2.049 177.852 176.117 -0.523 0.000 1.115 193 I CA 1.195 62.172 61.300 -0.538 0.000 1.392 193 I CB -0.401 37.064 38.000 -0.890 0.000 1.065 193 I HN 0.133 nan 8.210 nan 0.000 0.418 194 F N 1.357 120.816 119.950 -0.817 0.000 2.091 194 F HA -0.326 4.201 4.527 0.000 0.000 0.299 194 F C 2.590 178.303 175.800 -0.145 0.000 1.103 194 F CA 1.883 59.577 58.000 -0.510 0.000 1.228 194 F CB -0.323 38.462 39.000 -0.358 0.000 0.984 194 F HN 0.075 nan 8.300 nan 0.000 0.477 195 Q N -1.302 118.575 119.800 0.128 0.000 2.170 195 Q HA -0.264 4.076 4.340 0.000 0.000 0.203 195 Q C 2.047 178.088 176.000 0.069 0.000 0.976 195 Q CA 1.752 57.644 55.803 0.149 0.000 0.858 195 Q CB -0.470 28.341 28.738 0.120 0.000 0.907 195 Q HN 0.653 nan 8.270 nan 0.000 0.433 196 H N 0.861 119.885 119.070 -0.078 0.000 2.293 196 H HA -0.100 4.456 4.556 0.000 0.000 0.300 196 H C 1.863 177.175 175.328 -0.027 0.000 1.082 196 H CA 1.660 57.665 56.048 -0.071 0.000 1.308 196 H CB 0.389 30.079 29.762 -0.119 0.000 1.375 196 H HN 0.124 nan 8.280 nan 0.000 0.495 197 E N -0.036 120.233 120.200 0.116 0.000 2.152 197 E HA -0.172 4.178 4.350 0.000 0.000 0.192 197 E C 2.160 178.751 176.600 -0.015 0.000 0.983 197 E CA 0.632 57.094 56.400 0.104 0.000 0.818 197 E CB -0.536 29.172 29.700 0.014 0.000 0.758 197 E HN 0.530 nan 8.360 nan 0.000 0.467 198 F N 2.488 122.239 119.950 -0.332 0.000 2.161 198 F HA -0.206 4.321 4.527 0.000 0.000 0.300 198 F C 1.742 177.466 175.800 -0.126 0.000 1.089 198 F CA 1.370 59.192 58.000 -0.296 0.000 1.282 198 F CB 0.222 39.032 39.000 -0.317 0.000 1.010 198 F HN -0.112 nan 8.300 nan 0.000 0.485 199 D N -0.820 119.525 120.400 -0.092 0.000 2.144 199 D HA -0.192 4.448 4.640 0.000 0.000 0.199 199 D C 2.155 178.306 176.300 -0.248 0.000 0.984 199 D CA 1.202 55.087 54.000 -0.192 0.000 0.834 199 D CB -0.531 40.152 40.800 -0.195 0.000 0.955 199 D HN 0.413 nan 8.370 nan 0.000 0.465 200 H N 0.090 119.054 119.070 -0.178 0.000 2.421 200 H HA -0.006 4.550 4.556 0.000 0.000 0.298 200 H C 2.134 177.366 175.328 -0.161 0.000 1.087 200 H CA 0.612 56.580 56.048 -0.134 0.000 1.330 200 H CB -0.018 29.689 29.762 -0.091 0.000 1.388 200 H HN 0.213 nan 8.280 nan 0.000 0.526 201 L N 0.002 121.149 121.223 -0.127 0.000 2.465 201 L HA -0.106 4.234 4.340 0.000 0.000 0.224 201 L C 0.810 177.538 176.870 -0.237 0.000 1.145 201 L CA 0.910 55.630 54.840 -0.201 0.000 0.834 201 L CB -0.153 41.715 42.059 -0.318 0.000 0.944 201 L HN 0.222 nan 8.230 nan 0.000 0.451 202 N N -1.086 117.459 118.700 -0.259 0.000 2.171 202 N HA 0.159 4.899 4.740 0.000 0.000 0.212 202 N C 1.101 176.536 175.510 -0.125 0.000 1.184 202 N CA 0.535 53.458 53.050 -0.212 0.000 0.888 202 N CB 1.248 39.570 38.487 -0.275 0.000 1.038 202 N HN 0.222 nan 8.380 nan 0.000 0.517 203 G N 0.209 108.949 108.800 -0.100 0.000 2.199 203 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 203 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 203 G C 0.242 175.099 174.900 -0.071 0.000 0.982 203 G CA 0.284 45.348 45.100 -0.059 0.000 0.632 203 G HN 0.294 nan 8.290 nan 0.000 0.529 204 T N 1.923 116.406 114.554 -0.119 0.000 2.814 204 T HA 0.570 4.920 4.350 0.000 0.000 0.297 204 T C 0.004 174.573 174.700 -0.218 0.000 0.956 204 T CA 0.064 62.086 62.100 -0.130 0.000 1.123 204 T CB 1.493 70.287 68.868 -0.122 0.000 0.902 204 T HN 0.196 nan 8.240 nan 0.000 0.528 205 L N 3.301 124.441 121.223 -0.139 0.000 2.334 205 L HA 0.466 4.806 4.340 0.000 0.000 0.272 205 L C 1.063 177.866 176.870 -0.111 0.000 1.020 205 L CA -0.849 53.928 54.840 -0.104 0.000 0.812 205 L CB 0.900 43.044 42.059 0.142 0.000 1.264 205 L HN 0.765 nan 8.230 nan 0.000 0.439 206 F N 1.400 121.118 119.950 -0.387 0.000 2.604 206 F HA 0.007 4.534 4.527 0.000 0.000 0.298 206 F C 1.660 177.270 175.800 -0.316 0.000 1.131 206 F CA 0.614 58.406 58.000 -0.347 0.000 1.457 206 F CB -0.319 38.505 39.000 -0.293 0.000 1.095 206 F HN 0.459 nan 8.300 nan 0.000 0.574 207 I N -0.837 119.283 120.570 -0.750 0.000 2.676 207 I HA -0.133 4.037 4.170 0.000 0.000 0.259 207 I C 1.000 176.885 176.117 -0.387 0.000 1.194 207 I CA 1.148 62.003 61.300 -0.741 0.000 1.473 207 I CB -0.679 36.926 38.000 -0.659 0.000 1.096 207 I HN 0.002 nan 8.210 nan 0.000 0.443 208 D N 1.863 122.114 120.400 -0.249 0.000 2.317 208 D HA 0.035 4.675 4.640 0.000 0.000 0.211 208 D C 0.736 176.952 176.300 -0.141 0.000 0.966 208 D CA 0.830 54.738 54.000 -0.153 0.000 0.876 208 D CB 0.154 40.896 40.800 -0.097 0.000 0.927 208 D HN 0.559 nan 8.370 nan 0.000 0.519 212 Q N 0.616 120.371 119.800 -0.074 0.000 2.181 212 Q HA -0.078 4.262 4.340 0.000 0.000 0.205 212 Q C 2.112 178.074 176.000 -0.064 0.000 0.980 212 Q CA 1.556 57.319 55.803 -0.068 0.000 0.862 212 Q CB -0.117 28.590 28.738 -0.051 0.000 0.905 212 Q HN 0.566 nan 8.270 nan 0.000 0.429 213 V N 0.713 120.593 119.914 -0.057 0.000 2.358 213 V HA -0.247 3.873 4.120 0.000 0.000 0.246 213 V C 1.289 177.347 176.094 -0.061 0.000 1.047 213 V CA 2.029 64.299 62.300 -0.050 0.000 1.035 213 V CB -0.283 31.517 31.823 -0.039 0.000 0.658 213 V HN 0.391 nan 8.190 nan 0.000 0.452 214 D N -0.755 119.598 120.400 -0.079 0.000 2.162 214 D HA -0.079 4.562 4.640 0.000 0.000 0.203 214 D C 2.243 178.467 176.300 -0.126 0.000 0.967 214 D CA 0.649 54.592 54.000 -0.096 0.000 0.840 214 D CB -0.225 40.509 40.800 -0.110 0.000 0.972 214 D HN 0.109 nan 8.370 nan 0.000 0.482 215 K N 1.026 121.339 120.400 -0.146 0.000 2.209 215 K HA -0.130 4.190 4.320 0.000 0.000 0.204 215 K C 1.887 178.421 176.600 -0.109 0.000 1.048 215 K CA 0.841 57.031 56.287 -0.163 0.000 0.940 215 K CB -0.032 32.370 32.500 -0.163 0.000 0.729 215 K HN 0.098 nan 8.250 nan 0.000 0.451 216 K N 1.044 121.396 120.400 -0.080 0.000 2.076 216 K HA -0.065 4.256 4.320 0.000 0.000 0.204 216 K C 1.906 178.478 176.600 -0.047 0.000 1.051 216 K CA 1.257 57.511 56.287 -0.055 0.000 0.949 216 K CB -0.105 32.369 32.500 -0.044 0.000 0.726 216 K HN -0.185 nan 8.250 nan 0.000 0.443 217 K N 0.594 120.964 120.400 -0.050 0.000 2.362 217 K HA -0.037 4.283 4.320 0.000 0.000 0.200 217 K C 1.198 177.777 176.600 -0.035 0.000 1.046 217 K CA 0.945 57.210 56.287 -0.037 0.000 0.952 217 K CB 0.123 32.602 32.500 -0.036 0.000 0.753 217 K HN 0.186 nan 8.250 nan 0.000 0.466 218 V N 0.950 120.830 119.914 -0.056 0.000 3.578 218 V HA 0.049 4.169 4.120 0.000 0.000 0.290 218 V C 2.198 178.268 176.094 -0.040 0.000 1.376 218 V CA 0.236 62.504 62.300 -0.053 0.000 1.083 218 V CB -0.275 31.487 31.823 -0.102 0.000 0.911 218 V HN 0.294 nan 8.190 nan 0.000 0.433 219 R N 1.488 121.966 120.500 -0.037 0.000 2.097 219 R HA -0.158 4.182 4.340 0.000 0.000 0.236 219 R C -0.379 175.929 176.300 0.012 0.000 1.135 219 R CA 2.537 58.626 56.100 -0.019 0.000 0.934 219 R CB -1.322 28.967 30.300 -0.018 0.000 0.846 219 R HN 0.405 nan 8.270 nan 0.000 0.431 220 P HA -0.209 nan 4.420 nan 0.000 0.216 220 P C 0.454 177.782 177.300 0.047 0.000 1.154 220 P CA 1.708 64.826 63.100 0.030 0.000 0.865 220 P CB -0.099 31.615 31.700 0.023 0.000 0.789 221 K N -1.175 119.253 120.400 0.046 0.000 2.097 221 K HA -0.109 4.211 4.320 0.000 0.000 0.206 221 K C 1.919 178.583 176.600 0.107 0.000 1.049 221 K CA 1.108 57.438 56.287 0.071 0.000 0.933 221 K CB -1.016 31.524 32.500 0.066 0.000 0.717 221 K HN 0.144 nan 8.250 nan 0.000 0.442 222 L N 2.321 123.600 121.223 0.092 0.000 2.056 222 L HA -0.132 4.208 4.340 0.000 0.000 0.207 222 L C 1.889 178.880 176.870 0.201 0.000 1.078 222 L CA 1.559 56.487 54.840 0.146 0.000 0.749 222 L CB -1.037 41.051 42.059 0.048 0.000 0.901 222 L HN 0.201 nan 8.230 nan 0.000 0.433 223 N N -0.304 118.472 118.700 0.127 0.000 2.120 223 N HA -0.197 4.543 4.740 0.000 0.000 0.188 223 N C 1.748 177.322 175.510 0.107 0.000 1.024 223 N CA 1.132 54.249 53.050 0.112 0.000 0.852 223 N CB -0.159 38.371 38.487 0.072 0.000 1.003 223 N HN 0.441 nan 8.380 nan 0.000 0.424 224 E N 0.428 120.686 120.200 0.096 0.000 2.086 224 E HA -0.169 4.181 4.350 0.000 0.000 0.200 224 E C 1.800 178.463 176.600 0.106 0.000 1.012 224 E CA 0.993 57.446 56.400 0.087 0.000 0.812 224 E CB -0.076 29.671 29.700 0.079 0.000 0.743 224 E HN 0.105 nan 8.360 nan 0.000 0.453 225 L N 0.217 121.529 121.223 0.148 0.000 2.141 225 L HA -0.136 4.204 4.340 0.000 0.000 0.209 225 L C 2.029 178.984 176.870 0.142 0.000 1.094 225 L CA 1.235 56.175 54.840 0.167 0.000 0.763 225 L CB -0.236 41.975 42.059 0.252 0.000 0.908 225 L HN 0.179 nan 8.230 nan 0.000 0.437 226 I N -1.017 119.636 120.570 0.138 0.000 2.202 226 I HA -0.295 3.875 4.170 0.000 0.000 0.242 226 I C 2.543 178.725 176.117 0.108 0.000 1.091 226 I CA 1.116 62.457 61.300 0.068 0.000 1.368 226 I CB -0.325 37.711 38.000 0.061 0.000 1.058 226 I HN 0.196 nan 8.210 nan 0.000 0.410 227 R N 0.607 121.161 120.500 0.089 0.000 2.080 227 R HA -0.206 4.134 4.340 0.000 0.000 0.236 227 R C 1.934 178.268 176.300 0.057 0.000 1.137 227 R CA 1.968 58.108 56.100 0.067 0.000 0.943 227 R CB -0.901 29.431 30.300 0.052 0.000 0.846 227 R HN 0.304 nan 8.270 nan 0.000 0.431 228 D N 0.192 120.630 120.400 0.064 0.000 2.133 228 D HA -0.224 4.416 4.640 0.000 0.000 0.192 228 D C 1.687 178.005 176.300 0.030 0.000 1.001 228 D CA 1.375 55.401 54.000 0.044 0.000 0.844 228 D CB -0.369 40.467 40.800 0.060 0.000 0.944 228 D HN 0.269 nan 8.370 nan 0.000 0.447 229 Y N 1.190 121.459 120.300 -0.052 0.000 2.181 229 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 229 Y C 1.734 177.577 175.900 -0.095 0.000 1.146 229 Y CA 1.292 59.339 58.100 -0.090 0.000 1.164 229 Y CB 0.149 38.535 38.460 -0.122 0.000 0.982 229 Y HN -0.220 nan 8.280 nan 0.000 0.515 230 K N 0.629 121.034 120.400 0.007 0.000 2.360 230 K HA 0.016 4.336 4.320 0.000 0.000 0.201 230 K C 1.603 178.118 176.600 -0.142 0.000 1.046 230 K CA 0.896 57.147 56.287 -0.060 0.000 0.945 230 K CB -0.652 31.882 32.500 0.057 0.000 0.750 230 K HN 0.397 nan 8.250 nan 0.000 0.464 231 A N 0.773 123.510 122.820 -0.139 0.000 2.310 231 A HA 0.022 4.343 4.320 0.000 0.000 0.230 231 A C 1.736 179.188 177.584 -0.220 0.000 1.294 231 A CA 0.529 52.489 52.037 -0.128 0.000 0.898 231 A CB -0.473 18.482 19.000 -0.074 0.000 0.917 231 A HN 0.106 nan 8.150 nan 0.000 0.491 232 T N -0.180 114.123 114.554 -0.418 0.000 3.014 232 T HA 0.052 4.402 4.350 0.000 0.000 0.263 232 T C 0.383 174.750 174.700 -0.555 0.000 1.078 232 T CA 0.798 62.550 62.100 -0.579 0.000 1.135 232 T CB -0.212 68.053 68.868 -1.004 0.000 0.895 232 T HN 0.596 nan 8.240 nan 0.000 0.480 233 H N 0.351 119.309 119.070 -0.186 0.000 2.524 233 H HA 0.688 5.244 4.556 0.000 0.000 0.353 233 H C -0.404 174.878 175.328 -0.078 0.000 1.136 233 H CA -0.655 55.325 56.048 -0.113 0.000 1.193 233 H CB 1.828 31.532 29.762 -0.097 0.000 1.558 233 H HN 0.101 nan 8.280 nan 0.000 0.515 234 S N 0.000 115.753 115.700 0.088 0.000 2.498 234 S HA 0.000 4.470 4.470 0.000 0.000 0.327 234 S CA 0.000 58.218 58.200 0.031 0.000 1.107 234 S CB 0.000 63.206 63.200 0.010 0.000 0.593 234 S HN 0.000 nan 8.310 nan 0.000 0.517