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 1uc4_1_M DATA FIRST_RESID 37 DATA SEQUENCE SARVSDYPLA NKHPEWVKTA TNKTLDDFTL ENVLSNKVTA QDMRITPETL DATA SEQUENCE RLQASIAKDA GRDRLAMNFE RAAELTAVPD DRILEIYNAL RPYRSTKEEL DATA SEQUENCE LAIADDLESR YQAKICAAFV REAATLYVER KKLKGDD 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.629 174.600 0.049 0.000 1.055 37 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 37 S CB 0.000 63.206 63.200 0.010 0.000 0.593 38 A N 1.350 124.228 122.820 0.098 0.000 2.440 38 A HA 0.776 5.096 4.320 -0.000 0.000 0.251 38 A C 0.248 177.943 177.584 0.186 0.000 1.089 38 A CA -0.006 52.178 52.037 0.245 0.000 0.779 38 A CB 0.023 19.232 19.000 0.348 0.000 1.022 38 A HN 0.754 nan 8.150 nan 0.000 0.492 39 R N 0.760 121.378 120.500 0.197 0.000 2.939 39 R HA 0.508 4.848 4.340 -0.000 0.000 0.254 39 R C 1.135 177.520 176.300 0.141 0.000 1.123 39 R CA -0.627 55.555 56.100 0.136 0.000 1.020 39 R CB 0.631 30.996 30.300 0.109 0.000 1.206 39 R HN 0.347 nan 8.270 nan 0.000 0.491 40 V N 0.463 120.429 119.914 0.087 0.000 2.469 40 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 40 V C 1.703 177.864 176.094 0.111 0.000 1.064 40 V CA 2.438 64.778 62.300 0.067 0.000 1.066 40 V CB -0.726 31.102 31.823 0.008 0.000 0.667 40 V HN 0.911 nan 8.190 nan 0.000 0.461 41 S N -0.577 115.185 115.700 0.102 0.000 2.507 41 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 41 S C 1.300 175.966 174.600 0.110 0.000 0.988 41 S CA 1.167 59.423 58.200 0.094 0.000 0.944 41 S CB -0.296 62.954 63.200 0.084 0.000 0.762 41 S HN 0.655 nan 8.310 nan 0.000 0.526 42 D N -0.417 120.080 120.400 0.161 0.000 2.350 42 D HA 0.149 4.789 4.640 -0.000 0.000 0.213 42 D C -0.225 176.137 176.300 0.103 0.000 1.031 42 D CA 0.114 54.213 54.000 0.165 0.000 0.861 42 D CB 0.071 41.009 40.800 0.231 0.000 0.926 42 D HN 0.528 nan 8.370 nan 0.000 0.520 43 Y N 1.911 122.211 120.300 -0.000 0.000 2.334 43 Y HA 0.362 4.912 4.550 -0.000 0.000 0.328 43 Y C -2.424 173.445 175.900 -0.053 0.000 1.130 43 Y CA -2.390 55.700 58.100 -0.017 0.000 1.163 43 Y CB 1.220 39.692 38.460 0.020 0.000 1.207 43 Y HN -0.247 nan 8.280 nan 0.000 0.471 44 P HA 0.175 nan 4.420 nan 0.000 0.279 44 P C 0.436 177.474 177.300 -0.435 0.000 1.239 44 P CA -0.074 62.469 63.100 -0.929 0.000 0.789 44 P CB 1.008 32.246 31.700 -0.771 0.000 0.933 45 L N 1.750 122.774 121.223 -0.332 0.000 2.083 45 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 45 L C 2.257 178.999 176.870 -0.213 0.000 1.083 45 L CA 1.765 56.489 54.840 -0.193 0.000 0.752 45 L CB -0.902 41.132 42.059 -0.042 0.000 0.899 45 L HN 0.444 nan 8.230 nan 0.000 0.433 46 A N 0.376 123.067 122.820 -0.216 0.000 2.019 46 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 46 A C 1.906 179.382 177.584 -0.181 0.000 1.164 46 A CA 2.214 54.149 52.037 -0.170 0.000 0.644 46 A CB -0.491 18.412 19.000 -0.161 0.000 0.805 46 A HN 0.488 nan 8.150 nan 0.000 0.449 47 N N -1.151 117.412 118.700 -0.229 0.000 2.439 47 N HA 0.032 4.772 4.740 -0.000 0.000 0.176 47 N C 1.645 176.986 175.510 -0.281 0.000 1.029 47 N CA 0.733 53.654 53.050 -0.214 0.000 0.886 47 N CB 0.076 38.448 38.487 -0.193 0.000 1.057 47 N HN 0.193 nan 8.380 nan 0.000 0.437 48 K N -0.007 120.157 120.400 -0.393 0.000 2.099 48 K HA 0.131 4.451 4.320 -0.000 0.000 0.203 48 K C -0.056 175.933 176.600 -1.018 0.000 1.047 48 K CA 1.005 56.889 56.287 -0.672 0.000 0.963 48 K CB 0.093 32.161 32.500 -0.721 0.000 0.759 48 K HN 0.347 nan 8.250 nan 0.000 0.451 49 H N -0.220 118.544 119.070 -0.509 0.000 2.439 49 H HA 0.223 4.779 4.556 -0.000 0.000 0.228 49 H C -2.143 172.953 175.328 -0.386 0.000 1.423 49 H CA -1.737 53.886 56.048 -0.708 0.000 1.386 49 H CB 1.253 29.887 29.762 -1.879 0.000 1.641 49 H HN -0.066 nan 8.280 nan 0.000 0.508 50 P HA -0.221 nan 4.420 nan 0.000 0.216 50 P C 1.850 179.191 177.300 0.067 0.000 1.150 50 P CA 1.382 64.463 63.100 -0.033 0.000 0.843 50 P CB 0.447 32.124 31.700 -0.038 0.000 0.787 51 E N -1.004 119.263 120.200 0.112 0.000 2.160 51 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 51 E C 1.554 178.347 176.600 0.322 0.000 0.991 51 E CA 1.278 57.798 56.400 0.200 0.000 0.810 51 E CB -1.513 28.320 29.700 0.220 0.000 0.742 51 E HN 0.322 nan 8.360 nan 0.000 0.466 52 W N 1.827 123.157 121.300 0.050 0.000 2.421 52 W HA 0.030 4.690 4.660 -0.000 0.000 0.270 52 W C 1.019 177.549 176.519 0.019 0.000 1.233 52 W CA 0.021 57.382 57.345 0.026 0.000 1.226 52 W CB -0.793 28.684 29.460 0.030 0.000 1.121 52 W HN -0.183 nan 8.180 nan 0.000 0.579 53 V N 0.754 120.814 119.914 0.242 0.000 3.036 53 V HA 0.438 4.558 4.120 -0.000 0.000 0.308 53 V C 0.437 176.599 176.094 0.113 0.000 1.070 53 V CA -0.800 61.582 62.300 0.136 0.000 1.056 53 V CB 1.582 33.452 31.823 0.079 0.000 1.084 53 V HN -0.125 nan 8.190 nan 0.000 0.471 54 K N -0.189 120.265 120.400 0.089 0.000 2.644 54 K HA 0.557 4.877 4.320 -0.000 0.000 0.284 54 K C -1.182 175.480 176.600 0.104 0.000 1.023 54 K CA -0.167 56.183 56.287 0.106 0.000 0.809 54 K CB 2.062 34.612 32.500 0.082 0.000 1.504 54 K HN 0.902 nan 8.250 nan 0.000 0.365 55 T N -2.475 112.159 114.554 0.134 0.000 2.804 55 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 55 T C 0.306 175.063 174.700 0.095 0.000 1.099 55 T CA -0.313 61.868 62.100 0.135 0.000 1.011 55 T CB 1.400 70.448 68.868 0.299 0.000 1.291 55 T HN 0.534 nan 8.240 nan 0.000 0.523 56 A N 0.610 123.481 122.820 0.084 0.000 2.176 56 A HA 0.371 4.691 4.320 -0.000 0.000 0.214 56 A C 1.283 178.900 177.584 0.056 0.000 1.327 56 A CA 0.823 52.894 52.037 0.057 0.000 1.015 56 A CB -1.658 17.369 19.000 0.045 0.000 0.818 56 A HN 1.273 nan 8.150 nan 0.000 0.500 57 T N -2.707 111.884 114.554 0.062 0.000 3.732 57 T HA 0.098 4.448 4.350 -0.000 0.000 0.317 57 T C -0.177 174.538 174.700 0.026 0.000 0.896 57 T CA -0.017 62.105 62.100 0.037 0.000 0.976 57 T CB -1.329 67.556 68.868 0.028 0.000 1.195 57 T HN 0.965 nan 8.240 nan 0.000 0.594 58 N N 2.997 121.722 118.700 0.041 0.000 2.472 58 N HA -0.248 4.492 4.740 -0.000 0.000 0.294 58 N C -0.272 175.250 175.510 0.019 0.000 1.496 58 N CA 1.547 54.617 53.050 0.034 0.000 0.716 58 N CB -0.268 38.231 38.487 0.020 0.000 0.993 58 N HN 0.849 nan 8.380 nan 0.000 0.470 59 K N 0.083 120.504 120.400 0.036 0.000 1.617 59 K HA 0.443 4.763 4.320 -0.000 0.000 0.274 59 K C -0.896 175.735 176.600 0.052 0.000 0.689 59 K CA -0.265 56.027 56.287 0.008 0.000 0.367 59 K CB 0.143 32.599 32.500 -0.074 0.000 2.461 59 K HN 0.486 nan 8.250 nan 0.000 0.857 60 T N 0.459 115.049 114.554 0.059 0.000 2.853 60 T HA 0.407 4.757 4.350 -0.000 0.000 0.311 60 T C 0.886 175.729 174.700 0.239 0.000 1.307 60 T CA -0.723 61.447 62.100 0.117 0.000 1.019 60 T CB 1.703 70.609 68.868 0.064 0.000 1.264 60 T HN 0.423 nan 8.240 nan 0.000 0.497 61 L N 0.674 122.045 121.223 0.248 0.000 2.265 61 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 61 L C 1.706 178.744 176.870 0.280 0.000 1.117 61 L CA 1.169 56.202 54.840 0.321 0.000 0.782 61 L CB -0.364 41.761 42.059 0.109 0.000 0.914 61 L HN 0.615 nan 8.230 nan 0.000 0.441 62 D N 0.027 120.514 120.400 0.146 0.000 2.144 62 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 62 D C 1.431 177.762 176.300 0.052 0.000 0.978 62 D CA 1.073 55.121 54.000 0.081 0.000 0.833 62 D CB -0.251 40.573 40.800 0.039 0.000 0.961 62 D HN 0.294 nan 8.370 nan 0.000 0.470 63 D N -0.266 120.127 120.400 -0.013 0.000 2.371 63 D HA -0.081 4.559 4.640 -0.000 0.000 0.234 63 D C -0.056 176.076 176.300 -0.279 0.000 1.049 63 D CA 0.195 54.103 54.000 -0.153 0.000 0.907 63 D CB -0.258 40.401 40.800 -0.235 0.000 0.891 63 D HN 0.218 nan 8.370 nan 0.000 0.531 64 F N 1.435 121.381 119.950 -0.006 0.000 2.611 64 F HA 0.122 4.649 4.527 0.000 0.000 0.321 64 F C 1.032 176.827 175.800 -0.009 0.000 1.208 64 F CA -0.466 57.529 58.000 -0.008 0.000 1.249 64 F CB 0.139 39.133 39.000 -0.009 0.000 1.514 64 F HN -0.283 nan 8.300 nan 0.000 0.561 65 T N -3.035 111.566 114.554 0.078 0.000 2.950 65 T HA 0.431 4.781 4.350 -0.000 0.000 0.288 65 T C 1.301 176.026 174.700 0.042 0.000 1.035 65 T CA -0.770 61.363 62.100 0.056 0.000 1.028 65 T CB 1.545 70.426 68.868 0.022 0.000 1.109 65 T HN 0.261 nan 8.240 nan 0.000 0.514 66 L N 0.365 121.609 121.223 0.035 0.000 2.043 66 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 66 L C 3.007 179.885 176.870 0.013 0.000 1.075 66 L CA 2.022 56.878 54.840 0.026 0.000 0.752 66 L CB -0.525 41.545 42.059 0.019 0.000 0.891 66 L HN 0.955 nan 8.230 nan 0.000 0.432 67 E N 0.594 120.797 120.200 0.005 0.000 2.065 67 E HA -0.303 4.047 4.350 -0.000 0.000 0.201 67 E C 1.749 178.341 176.600 -0.013 0.000 1.016 67 E CA 2.227 58.625 56.400 -0.005 0.000 0.818 67 E CB -0.035 29.660 29.700 -0.009 0.000 0.749 67 E HN 0.483 nan 8.360 nan 0.000 0.453 68 N N -0.412 118.274 118.700 -0.025 0.000 2.381 68 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 68 N C 1.595 177.086 175.510 -0.031 0.000 1.025 68 N CA 0.997 54.020 53.050 -0.046 0.000 0.888 68 N CB 0.115 38.546 38.487 -0.093 0.000 0.965 68 N HN 0.053 nan 8.380 nan 0.000 0.438 69 V N 0.509 120.420 119.914 -0.006 0.000 2.488 69 V HA -0.083 4.037 4.120 -0.000 0.000 0.246 69 V C 2.014 178.113 176.094 0.007 0.000 1.046 69 V CA 1.118 63.425 62.300 0.013 0.000 1.053 69 V CB -0.437 31.408 31.823 0.037 0.000 0.679 69 V HN 0.263 nan 8.190 nan 0.000 0.458 70 L N 0.831 122.056 121.223 0.003 0.000 2.023 70 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 70 L C 2.651 179.519 176.870 -0.003 0.000 1.073 70 L CA 1.765 56.606 54.840 0.002 0.000 0.745 70 L CB -0.846 41.214 42.059 0.002 0.000 0.900 70 L HN 0.505 nan 8.230 nan 0.000 0.435 71 S N -0.942 114.753 115.700 -0.008 0.000 2.507 71 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 71 S C 0.890 175.482 174.600 -0.013 0.000 0.988 71 S CA 0.544 58.737 58.200 -0.012 0.000 0.944 71 S CB -0.375 62.815 63.200 -0.017 0.000 0.762 71 S HN 0.546 nan 8.310 nan 0.000 0.526 72 N N 0.702 119.394 118.700 -0.013 0.000 2.782 72 N HA -0.134 4.606 4.740 -0.000 0.000 0.251 72 N C 0.172 175.667 175.510 -0.025 0.000 1.101 72 N CA 1.081 54.123 53.050 -0.013 0.000 0.764 72 N CB -1.390 37.093 38.487 -0.007 0.000 1.122 72 N HN 0.614 nan 8.380 nan 0.000 0.561 73 K N 0.152 120.529 120.400 -0.039 0.000 2.486 73 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 73 K C 0.342 176.891 176.600 -0.085 0.000 1.033 73 K CA 0.680 56.932 56.287 -0.057 0.000 1.004 73 K CB 0.630 33.091 32.500 -0.064 0.000 0.798 73 K HN 0.004 nan 8.250 nan 0.000 0.495 74 V N 1.235 121.102 119.914 -0.079 0.000 2.612 74 V HA 0.154 4.274 4.120 -0.000 0.000 0.301 74 V C -0.054 176.033 176.094 -0.012 0.000 1.059 74 V CA -0.821 61.420 62.300 -0.098 0.000 0.886 74 V CB 1.791 33.490 31.823 -0.206 0.000 1.007 74 V HN 0.242 nan 8.190 nan 0.000 0.426 75 T N 1.426 115.991 114.554 0.018 0.000 2.676 75 T HA 0.734 5.084 4.350 -0.000 0.000 0.269 75 T C 1.282 176.026 174.700 0.074 0.000 0.952 75 T CA 0.091 62.216 62.100 0.042 0.000 1.040 75 T CB 1.816 70.698 68.868 0.023 0.000 1.352 75 T HN 0.701 nan 8.240 nan 0.000 0.554 76 A N -0.207 122.646 122.820 0.056 0.000 1.972 76 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 76 A C 2.307 179.924 177.584 0.056 0.000 1.169 76 A CA 1.995 54.064 52.037 0.054 0.000 0.635 76 A CB -1.273 17.747 19.000 0.033 0.000 0.810 76 A HN 0.910 nan 8.150 nan 0.000 0.446 77 Q N -0.303 119.526 119.800 0.048 0.000 2.291 77 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 77 Q C 0.517 176.556 176.000 0.065 0.000 0.976 77 Q CA 1.847 57.676 55.803 0.044 0.000 0.875 77 Q CB -0.174 28.582 28.738 0.031 0.000 0.927 77 Q HN 0.743 nan 8.270 nan 0.000 0.450 78 D N -0.538 119.920 120.400 0.096 0.000 2.350 78 D HA 0.053 4.693 4.640 -0.000 0.000 0.213 78 D C 0.048 176.525 176.300 0.296 0.000 1.031 78 D CA 0.413 54.510 54.000 0.163 0.000 0.861 78 D CB 0.385 41.248 40.800 0.106 0.000 0.926 78 D HN 0.236 nan 8.370 nan 0.000 0.520 79 M N 0.923 120.633 119.600 0.184 0.000 3.170 79 M HA 0.313 4.793 4.480 -0.000 0.000 0.263 79 M C -0.605 175.697 176.300 0.004 0.000 1.153 79 M CA -0.167 55.183 55.300 0.083 0.000 0.949 79 M CB 0.484 33.119 32.600 0.058 0.000 1.291 79 M HN -0.296 nan 8.290 nan 0.000 0.550 80 R N 0.899 121.409 120.500 0.017 0.000 2.513 80 R HA 0.546 4.886 4.340 -0.000 0.000 0.301 80 R C -0.615 175.673 176.300 -0.020 0.000 0.968 80 R CA -0.769 55.325 56.100 -0.009 0.000 0.872 80 R CB 2.630 32.932 30.300 0.005 0.000 1.177 80 R HN 0.383 nan 8.270 nan 0.000 0.444 81 I N 2.718 123.260 120.570 -0.047 0.000 2.815 81 I HA -0.062 4.108 4.170 -0.000 0.000 0.291 81 I C 0.462 176.559 176.117 -0.034 0.000 1.209 81 I CA 0.735 62.003 61.300 -0.053 0.000 1.431 81 I CB 0.780 38.732 38.000 -0.080 0.000 1.351 81 I HN 0.719 nan 8.210 nan 0.000 0.585 82 T N 4.879 119.419 114.554 -0.023 0.000 2.934 82 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 82 T C -1.616 173.072 174.700 -0.020 0.000 1.005 82 T CA -1.609 60.484 62.100 -0.011 0.000 1.041 82 T CB 1.465 70.336 68.868 0.005 0.000 1.042 82 T HN 0.484 nan 8.240 nan 0.000 0.505 83 P HA -0.056 nan 4.420 nan 0.000 0.220 83 P C 0.906 178.200 177.300 -0.010 0.000 1.148 83 P CA 0.999 64.092 63.100 -0.012 0.000 0.803 83 P CB 0.231 31.931 31.700 -0.001 0.000 0.782 84 E N -0.215 119.981 120.200 -0.007 0.000 2.077 84 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 84 E C 2.192 178.792 176.600 -0.001 0.000 0.989 84 E CA 1.709 58.105 56.400 -0.008 0.000 0.800 84 E CB -1.444 28.250 29.700 -0.009 0.000 0.746 84 E HN 0.223 nan 8.360 nan 0.000 0.452 85 T N 0.686 115.240 114.554 -0.000 0.000 2.777 85 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 85 T C 1.846 176.528 174.700 -0.030 0.000 1.040 85 T CA 0.768 62.870 62.100 0.003 0.000 1.141 85 T CB -0.229 68.631 68.868 -0.013 0.000 0.868 85 T HN 0.057 nan 8.240 nan 0.000 0.444 86 L N 0.296 121.480 121.223 -0.064 0.000 2.131 86 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 86 L C 2.783 179.641 176.870 -0.020 0.000 1.092 86 L CA 1.247 56.019 54.840 -0.114 0.000 0.759 86 L CB -0.345 41.651 42.059 -0.104 0.000 0.903 86 L HN 0.144 nan 8.230 nan 0.000 0.435 87 R N -0.515 119.993 120.500 0.013 0.000 2.189 87 R HA -0.044 4.296 4.340 -0.000 0.000 0.218 87 R C 2.197 178.533 176.300 0.061 0.000 1.074 87 R CA 0.734 56.860 56.100 0.044 0.000 0.991 87 R CB -0.067 30.245 30.300 0.020 0.000 0.883 87 R HN 0.331 nan 8.270 nan 0.000 0.457 88 L N 0.295 121.554 121.223 0.059 0.000 2.044 88 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 88 L C 2.376 179.333 176.870 0.144 0.000 1.075 88 L CA 1.033 55.937 54.840 0.107 0.000 0.747 88 L CB -0.352 41.797 42.059 0.150 0.000 0.903 88 L HN 0.149 nan 8.230 nan 0.000 0.435 89 Q N -0.103 119.763 119.800 0.110 0.000 2.170 89 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 89 Q C 2.347 178.538 176.000 0.320 0.000 0.976 89 Q CA 1.610 57.503 55.803 0.150 0.000 0.858 89 Q CB -0.382 28.293 28.738 -0.105 0.000 0.907 89 Q HN 0.526 nan 8.270 nan 0.000 0.433 90 A N 0.392 123.397 122.820 0.309 0.000 1.898 90 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 90 A C 2.379 180.063 177.584 0.166 0.000 1.181 90 A CA 1.820 54.047 52.037 0.317 0.000 0.620 90 A CB -0.630 18.502 19.000 0.221 0.000 0.819 90 A HN 0.346 nan 8.150 nan 0.000 0.442 91 S N -0.498 115.282 115.700 0.133 0.000 2.382 91 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 91 S C 1.872 176.531 174.600 0.099 0.000 1.027 91 S CA 1.362 59.619 58.200 0.095 0.000 0.991 91 S CB -0.507 62.745 63.200 0.086 0.000 0.823 91 S HN 0.492 nan 8.310 nan 0.000 0.469 92 I N 1.426 122.076 120.570 0.134 0.000 2.252 92 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 92 I C 2.779 178.929 176.117 0.054 0.000 1.102 92 I CA 0.984 62.349 61.300 0.109 0.000 1.385 92 I CB -0.533 37.561 38.000 0.157 0.000 1.064 92 I HN 0.352 nan 8.210 nan 0.000 0.414 93 A N 0.896 123.768 122.820 0.086 0.000 1.902 93 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 93 A C 2.397 179.969 177.584 -0.020 0.000 1.181 93 A CA 1.982 54.027 52.037 0.013 0.000 0.623 93 A CB -0.541 18.445 19.000 -0.023 0.000 0.818 93 A HN 0.341 nan 8.150 nan 0.000 0.443 94 K N -0.570 119.832 120.400 0.003 0.000 2.026 94 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 94 K C 1.751 178.349 176.600 -0.003 0.000 1.048 94 K CA 1.855 58.138 56.287 -0.006 0.000 0.929 94 K CB -0.273 32.233 32.500 0.009 0.000 0.713 94 K HN 0.406 nan 8.250 nan 0.000 0.439 95 D N -0.177 120.230 120.400 0.012 0.000 2.218 95 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 95 D C 1.191 177.486 176.300 -0.008 0.000 0.976 95 D CA 1.132 55.139 54.000 0.011 0.000 0.853 95 D CB 0.031 40.849 40.800 0.030 0.000 0.939 95 D HN 0.340 nan 8.370 nan 0.000 0.481 96 A N -0.949 121.856 122.820 -0.025 0.000 2.259 96 A HA 0.461 4.781 4.320 -0.000 0.000 0.208 96 A C 1.694 179.253 177.584 -0.042 0.000 1.201 96 A CA 0.776 52.785 52.037 -0.045 0.000 0.824 96 A CB -0.664 18.289 19.000 -0.079 0.000 0.838 96 A HN 0.393 nan 8.150 nan 0.000 0.485 97 G N -0.346 108.434 108.800 -0.032 0.000 2.147 97 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 97 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 97 G C 0.196 175.070 174.900 -0.044 0.000 1.005 97 G CA 0.272 45.352 45.100 -0.032 0.000 0.713 97 G HN 0.598 nan 8.290 nan 0.000 0.515 98 R N 0.320 120.785 120.500 -0.058 0.000 2.505 98 R HA 0.289 4.629 4.340 -0.000 0.000 0.284 98 R C 0.159 176.402 176.300 -0.094 0.000 1.324 98 R CA -0.640 55.411 56.100 -0.081 0.000 1.432 98 R CB 0.588 30.825 30.300 -0.105 0.000 1.107 98 R HN 0.080 nan 8.270 nan 0.000 0.587 99 D N 1.280 121.638 120.400 -0.071 0.000 2.144 99 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 99 D C 1.593 177.840 176.300 -0.089 0.000 0.978 99 D CA 1.227 55.188 54.000 -0.065 0.000 0.833 99 D CB 0.375 41.150 40.800 -0.040 0.000 0.961 99 D HN 0.129 nan 8.370 nan 0.000 0.470 100 R N 0.530 120.974 120.500 -0.095 0.000 2.073 100 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 100 R C 2.184 178.373 176.300 -0.185 0.000 1.134 100 R CA 0.357 56.393 56.100 -0.107 0.000 0.952 100 R CB -1.116 29.133 30.300 -0.085 0.000 0.850 100 R HN 0.164 nan 8.270 nan 0.000 0.433 101 L N 0.324 121.397 121.223 -0.250 0.000 2.042 101 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 101 L C 1.962 178.457 176.870 -0.625 0.000 1.076 101 L CA 2.276 56.831 54.840 -0.475 0.000 0.749 101 L CB -0.981 40.799 42.059 -0.465 0.000 0.893 101 L HN 0.222 nan 8.230 nan 0.000 0.432 102 A N -0.977 121.637 122.820 -0.342 0.000 1.877 102 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 102 A C 2.331 179.855 177.584 -0.101 0.000 1.186 102 A CA 2.231 54.164 52.037 -0.173 0.000 0.620 102 A CB -0.733 18.230 19.000 -0.062 0.000 0.822 102 A HN 0.548 nan 8.150 nan 0.000 0.443 103 M N 0.744 120.278 119.600 -0.110 0.000 2.108 103 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 103 M C 1.706 177.956 176.300 -0.084 0.000 1.066 103 M CA 2.258 57.515 55.300 -0.072 0.000 1.107 103 M CB -0.860 31.698 32.600 -0.069 0.000 1.356 103 M HN 0.533 nan 8.290 nan 0.000 0.406 104 N N -0.091 118.520 118.700 -0.148 0.000 2.069 104 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 104 N C 1.441 176.988 175.510 0.062 0.000 1.031 104 N CA 1.893 54.873 53.050 -0.117 0.000 0.852 104 N CB -0.496 37.873 38.487 -0.197 0.000 1.018 104 N HN 0.377 nan 8.380 nan 0.000 0.423 105 F N 1.347 121.268 119.950 -0.048 0.000 2.216 105 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 105 F C 2.384 178.162 175.800 -0.036 0.000 1.085 105 F CA 0.706 58.685 58.000 -0.035 0.000 1.326 105 F CB -0.742 38.250 39.000 -0.015 0.000 1.027 105 F HN 0.157 nan 8.300 nan 0.000 0.497 106 E N 0.210 120.497 120.200 0.145 0.000 2.072 106 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 106 E C 2.367 178.983 176.600 0.026 0.000 0.985 106 E CA 0.747 57.187 56.400 0.067 0.000 0.801 106 E CB -0.326 29.394 29.700 0.034 0.000 0.750 106 E HN 0.413 nan 8.360 nan 0.000 0.452 107 R N 0.530 121.026 120.500 -0.007 0.000 2.092 107 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 107 R C 2.345 178.626 176.300 -0.031 0.000 1.119 107 R CA 1.073 57.142 56.100 -0.052 0.000 0.970 107 R CB -0.287 29.925 30.300 -0.147 0.000 0.864 107 R HN 0.080 nan 8.270 nan 0.000 0.440 108 A N 1.478 124.302 122.820 0.007 0.000 1.877 108 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 108 A C 2.417 179.995 177.584 -0.010 0.000 1.186 108 A CA 1.603 53.642 52.037 0.003 0.000 0.620 108 A CB -0.666 18.361 19.000 0.046 0.000 0.822 108 A HN 0.374 nan 8.150 nan 0.000 0.443 109 A N -0.093 122.731 122.820 0.006 0.000 1.917 109 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 109 A C 1.933 179.514 177.584 -0.004 0.000 1.182 109 A CA 1.859 53.895 52.037 -0.003 0.000 0.633 109 A CB -0.598 18.409 19.000 0.012 0.000 0.819 109 A HN 0.667 nan 8.150 nan 0.000 0.448 110 E N -0.291 119.908 120.200 -0.001 0.000 2.047 110 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 110 E C 1.844 178.432 176.600 -0.021 0.000 0.987 110 E CA 1.093 57.495 56.400 0.004 0.000 0.799 110 E CB -0.302 29.404 29.700 0.010 0.000 0.752 110 E HN 0.634 nan 8.360 nan 0.000 0.449 111 L N 1.342 122.539 121.223 -0.044 0.000 2.353 111 L HA -0.120 4.220 4.340 -0.000 0.000 0.220 111 L C 2.668 179.482 176.870 -0.093 0.000 1.133 111 L CA 1.180 55.970 54.840 -0.082 0.000 0.798 111 L CB -0.840 41.175 42.059 -0.072 0.000 0.922 111 L HN 0.310 nan 8.230 nan 0.000 0.445 112 T N -3.018 111.500 114.554 -0.059 0.000 2.929 112 T HA -0.131 4.219 4.350 -0.000 0.000 0.271 112 T C 1.789 176.457 174.700 -0.053 0.000 1.085 112 T CA 0.972 63.042 62.100 -0.050 0.000 1.125 112 T CB -0.170 68.680 68.868 -0.030 0.000 0.874 112 T HN 0.343 nan 8.240 nan 0.000 0.494 113 A N 0.839 123.624 122.820 -0.057 0.000 2.123 113 A HA 0.456 4.776 4.320 -0.000 0.000 0.214 113 A C 1.085 178.548 177.584 -0.201 0.000 1.152 113 A CA -0.038 51.984 52.037 -0.025 0.000 0.728 113 A CB -0.190 18.869 19.000 0.099 0.000 0.814 113 A HN 0.443 nan 8.150 nan 0.000 0.464 114 V N 1.869 121.542 119.914 -0.402 0.000 2.461 114 V HA 0.223 4.343 4.120 -0.000 0.000 0.275 114 V C -2.374 173.553 176.094 -0.278 0.000 1.047 114 V CA -1.666 60.245 62.300 -0.649 0.000 0.955 114 V CB 0.826 32.304 31.823 -0.574 0.000 0.988 114 V HN 0.189 nan 8.190 nan 0.000 0.471 115 P HA 0.081 nan 4.420 nan 0.000 0.266 115 P C 0.473 177.741 177.300 -0.053 0.000 1.195 115 P CA -0.050 63.014 63.100 -0.059 0.000 0.768 115 P CB 0.547 32.250 31.700 0.006 0.000 0.838 116 D N 2.054 122.437 120.400 -0.029 0.000 2.154 116 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 116 D C 1.377 177.676 176.300 -0.003 0.000 1.003 116 D CA 1.726 55.715 54.000 -0.018 0.000 0.849 116 D CB -0.477 40.319 40.800 -0.008 0.000 0.942 116 D HN 0.570 nan 8.370 nan 0.000 0.446 117 D N 0.362 120.767 120.400 0.008 0.000 2.149 117 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 117 D C 2.057 178.373 176.300 0.026 0.000 0.990 117 D CA 0.867 54.880 54.000 0.022 0.000 0.839 117 D CB -0.345 40.470 40.800 0.026 0.000 0.948 117 D HN 0.078 nan 8.370 nan 0.000 0.460 118 R N 0.724 121.232 120.500 0.014 0.000 2.090 118 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 118 R C 2.348 178.654 176.300 0.011 0.000 1.110 118 R CA 0.451 56.560 56.100 0.017 0.000 0.973 118 R CB -0.664 29.638 30.300 0.003 0.000 0.869 118 R HN 0.149 nan 8.270 nan 0.000 0.440 119 I N 0.674 121.239 120.570 -0.010 0.000 2.163 119 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 119 I C 2.075 178.238 176.117 0.076 0.000 1.085 119 I CA 1.360 62.664 61.300 0.007 0.000 1.347 119 I CB -0.909 37.079 38.000 -0.019 0.000 1.044 119 I HN 0.216 nan 8.210 nan 0.000 0.408 120 L N 0.062 121.331 121.223 0.077 0.000 2.131 120 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 120 L C 2.460 179.406 176.870 0.127 0.000 1.092 120 L CA 1.170 56.090 54.840 0.133 0.000 0.759 120 L CB -0.503 41.613 42.059 0.094 0.000 0.903 120 L HN 0.272 nan 8.230 nan 0.000 0.435 121 E N 0.328 120.576 120.200 0.079 0.000 2.047 121 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 121 E C 2.306 178.940 176.600 0.058 0.000 0.987 121 E CA 1.183 57.617 56.400 0.058 0.000 0.799 121 E CB -0.034 29.695 29.700 0.048 0.000 0.752 121 E HN 0.462 nan 8.360 nan 0.000 0.449 122 I N 0.333 120.948 120.570 0.076 0.000 2.315 122 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 122 I C 2.402 178.587 176.117 0.113 0.000 1.117 122 I CA 0.842 62.191 61.300 0.081 0.000 1.404 122 I CB -0.265 37.783 38.000 0.081 0.000 1.071 122 I HN 0.185 nan 8.210 nan 0.000 0.419 123 Y N 2.402 122.725 120.300 0.038 0.000 2.145 123 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 123 Y C 2.386 178.317 175.900 0.052 0.000 1.145 123 Y CA 1.557 59.686 58.100 0.049 0.000 1.148 123 Y CB -0.668 37.814 38.460 0.037 0.000 0.981 123 Y HN 0.169 nan 8.280 nan 0.000 0.507 124 N N 0.527 119.073 118.700 -0.256 0.000 2.166 124 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 124 N C 1.985 177.387 175.510 -0.180 0.000 1.019 124 N CA 1.409 54.270 53.050 -0.316 0.000 0.856 124 N CB -0.556 37.860 38.487 -0.117 0.000 0.993 124 N HN 0.518 nan 8.380 nan 0.000 0.426 125 A N 1.113 123.889 122.820 -0.074 0.000 2.019 125 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 125 A C 2.197 179.781 177.584 -0.000 0.000 1.164 125 A CA 0.877 52.901 52.037 -0.022 0.000 0.644 125 A CB -0.514 18.488 19.000 0.004 0.000 0.805 125 A HN 0.223 nan 8.150 nan 0.000 0.449 126 L N -0.831 120.383 121.223 -0.014 0.000 2.554 126 L HA 0.045 4.385 4.340 -0.000 0.000 0.226 126 L C 0.990 177.916 176.870 0.093 0.000 1.137 126 L CA -0.137 54.752 54.840 0.082 0.000 0.863 126 L CB -0.188 41.929 42.059 0.097 0.000 0.985 126 L HN 0.288 nan 8.230 nan 0.000 0.451 127 R N 0.404 120.845 120.500 -0.098 0.000 2.615 127 R HA 0.214 4.554 4.340 -0.000 0.000 0.270 127 R C -2.193 174.014 176.300 -0.156 0.000 1.081 127 R CA -1.918 54.089 56.100 -0.154 0.000 1.154 127 R CB -0.407 29.746 30.300 -0.246 0.000 1.063 127 R HN -0.191 nan 8.270 nan 0.000 0.519 128 P HA -0.118 nan 4.420 nan 0.000 0.261 128 P C -1.006 176.072 177.300 -0.370 0.000 1.173 128 P CA 0.635 63.406 63.100 -0.549 0.000 0.760 128 P CB 0.091 31.432 31.700 -0.598 0.000 0.783 129 Y N 0.766 121.022 120.300 -0.073 0.000 4.324 129 Y HA -0.275 4.275 4.550 -0.000 0.000 0.224 129 Y C 1.498 177.389 175.900 -0.014 0.000 1.113 129 Y CA 0.471 58.549 58.100 -0.036 0.000 1.887 129 Y CB -2.054 36.382 38.460 -0.039 0.000 1.602 129 Y HN 0.464 nan 8.280 nan 0.000 0.654 130 R N -0.370 120.173 120.500 0.071 0.000 2.128 130 R HA 0.271 4.611 4.340 -0.000 0.000 0.211 130 R C 0.708 177.042 176.300 0.056 0.000 1.067 130 R CA 0.955 57.087 56.100 0.053 0.000 1.010 130 R CB 0.235 30.539 30.300 0.007 0.000 0.922 130 R HN 0.271 nan 8.270 nan 0.000 0.457 131 S N 0.005 115.747 115.700 0.070 0.000 2.677 131 S HA 0.422 4.892 4.470 -0.000 0.000 0.304 131 S C -0.076 174.567 174.600 0.070 0.000 1.108 131 S CA -0.771 57.466 58.200 0.060 0.000 0.944 131 S CB 2.351 65.578 63.200 0.045 0.000 1.127 131 S HN 0.274 nan 8.310 nan 0.000 0.511 132 T N -1.377 113.206 114.554 0.048 0.000 2.927 132 T HA 0.447 4.797 4.350 -0.000 0.000 0.281 132 T C 0.955 175.674 174.700 0.032 0.000 0.998 132 T CA -0.826 61.300 62.100 0.044 0.000 1.019 132 T CB 1.134 70.021 68.868 0.031 0.000 1.061 132 T HN 0.595 nan 8.240 nan 0.000 0.518 133 K N 0.101 120.518 120.400 0.028 0.000 2.032 133 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 133 K C 2.071 178.667 176.600 -0.007 0.000 1.048 133 K CA 1.737 58.028 56.287 0.006 0.000 0.927 133 K CB -0.240 32.265 32.500 0.009 0.000 0.712 133 K HN 0.698 nan 8.250 nan 0.000 0.441 134 E N 1.266 121.467 120.200 0.002 0.000 2.085 134 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 134 E C 1.547 178.146 176.600 -0.001 0.000 0.994 134 E CA 1.797 58.197 56.400 -0.000 0.000 0.801 134 E CB -0.017 29.686 29.700 0.005 0.000 0.743 134 E HN 0.397 nan 8.360 nan 0.000 0.453 135 E N -0.312 119.891 120.200 0.004 0.000 2.153 135 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 135 E C 2.187 178.785 176.600 -0.003 0.000 0.988 135 E CA 0.932 57.336 56.400 0.006 0.000 0.811 135 E CB -0.109 29.599 29.700 0.013 0.000 0.746 135 E HN 0.311 nan 8.360 nan 0.000 0.466 136 L N 0.473 121.684 121.223 -0.020 0.000 2.072 136 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 136 L C 2.377 179.223 176.870 -0.041 0.000 1.079 136 L CA 0.721 55.532 54.840 -0.048 0.000 0.752 136 L CB -0.269 41.724 42.059 -0.109 0.000 0.906 136 L HN 0.168 nan 8.230 nan 0.000 0.436 137 L N -0.366 120.837 121.223 -0.034 0.000 2.131 137 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 137 L C 2.821 179.687 176.870 -0.006 0.000 1.092 137 L CA 0.938 55.764 54.840 -0.024 0.000 0.759 137 L CB -0.731 41.316 42.059 -0.020 0.000 0.903 137 L HN 0.240 nan 8.230 nan 0.000 0.435 138 A N 0.352 123.171 122.820 -0.001 0.000 1.930 138 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 138 A C 2.211 179.807 177.584 0.020 0.000 1.175 138 A CA 1.207 53.249 52.037 0.009 0.000 0.627 138 A CB -0.476 18.530 19.000 0.010 0.000 0.815 138 A HN 0.330 nan 8.150 nan 0.000 0.443 139 I N -0.345 120.237 120.570 0.020 0.000 2.252 139 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 139 I C 2.988 179.134 176.117 0.049 0.000 1.102 139 I CA 0.995 62.319 61.300 0.039 0.000 1.385 139 I CB -0.357 37.661 38.000 0.030 0.000 1.064 139 I HN 0.368 nan 8.210 nan 0.000 0.414 140 A N 0.667 123.504 122.820 0.029 0.000 1.877 140 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 140 A C 1.982 179.590 177.584 0.040 0.000 1.186 140 A CA 2.064 54.123 52.037 0.036 0.000 0.620 140 A CB -0.650 18.357 19.000 0.012 0.000 0.822 140 A HN 0.350 nan 8.150 nan 0.000 0.443 141 D N -0.317 120.099 120.400 0.026 0.000 2.123 141 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 141 D C 1.588 177.903 176.300 0.025 0.000 0.992 141 D CA 1.789 55.801 54.000 0.020 0.000 0.833 141 D CB -0.460 40.346 40.800 0.009 0.000 0.954 141 D HN 0.570 nan 8.370 nan 0.000 0.455 142 D N 0.129 120.552 120.400 0.038 0.000 2.117 142 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 142 D C 2.313 178.669 176.300 0.093 0.000 0.987 142 D CA 0.547 54.573 54.000 0.043 0.000 0.829 142 D CB -0.133 40.709 40.800 0.071 0.000 0.961 142 D HN 0.099 nan 8.370 nan 0.000 0.460 143 L N 0.159 121.470 121.223 0.148 0.000 2.042 143 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 143 L C 2.556 179.522 176.870 0.160 0.000 1.076 143 L CA 1.573 56.545 54.840 0.220 0.000 0.749 143 L CB -0.452 41.695 42.059 0.146 0.000 0.893 143 L HN 0.198 nan 8.230 nan 0.000 0.432 144 E N -0.201 120.051 120.200 0.086 0.000 2.046 144 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 144 E C 2.266 178.880 176.600 0.023 0.000 0.982 144 E CA 1.413 57.846 56.400 0.055 0.000 0.800 144 E CB 0.093 29.815 29.700 0.038 0.000 0.756 144 E HN 0.468 nan 8.360 nan 0.000 0.449 145 S N 0.085 115.783 115.700 -0.003 0.000 2.395 145 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 145 S C 2.112 176.653 174.600 -0.097 0.000 1.027 145 S CA 0.833 59.011 58.200 -0.038 0.000 0.965 145 S CB -0.120 63.058 63.200 -0.037 0.000 0.812 145 S HN 0.213 nan 8.310 nan 0.000 0.482 146 R N -0.767 119.626 120.500 -0.178 0.000 2.173 146 R HA 0.162 4.502 4.340 -0.000 0.000 0.208 146 R C 0.768 176.722 176.300 -0.577 0.000 1.035 146 R CA 0.713 56.559 56.100 -0.424 0.000 1.004 146 R CB 0.035 29.957 30.300 -0.630 0.000 0.917 146 R HN 0.529 nan 8.270 nan 0.000 0.462 147 Y N 0.170 120.475 120.300 0.010 0.000 2.500 147 Y HA 0.273 4.823 4.550 -0.000 0.000 0.246 147 Y C 0.107 176.012 175.900 0.008 0.000 1.146 147 Y CA -0.611 57.495 58.100 0.010 0.000 1.230 147 Y CB 0.981 39.448 38.460 0.012 0.000 1.214 147 Y HN -0.030 nan 8.280 nan 0.000 0.526 148 Q N -0.877 118.984 119.800 0.103 0.000 2.460 148 Q HA -0.200 4.140 4.340 -0.000 0.000 0.248 148 Q C 0.379 176.427 176.000 0.081 0.000 0.847 148 Q CA 0.967 56.812 55.803 0.070 0.000 1.214 148 Q CB -2.194 26.576 28.738 0.054 0.000 1.523 148 Q HN 0.481 nan 8.270 nan 0.000 0.602 149 A N 0.851 123.739 122.820 0.113 0.000 3.056 149 A HA 0.301 4.621 4.320 -0.000 0.000 0.274 149 A C 1.209 178.834 177.584 0.069 0.000 1.661 149 A CA -0.099 51.990 52.037 0.086 0.000 1.363 149 A CB 0.172 19.230 19.000 0.096 0.000 1.139 149 A HN 0.096 nan 8.150 nan 0.000 0.598 150 K N 0.985 121.417 120.400 0.053 0.000 2.026 150 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 150 K C 1.496 178.127 176.600 0.051 0.000 1.048 150 K CA 1.646 57.960 56.287 0.046 0.000 0.929 150 K CB -0.371 32.149 32.500 0.034 0.000 0.713 150 K HN 0.725 nan 8.250 nan 0.000 0.439 151 I N 0.037 120.633 120.570 0.043 0.000 2.127 151 I HA -0.387 3.783 4.170 -0.000 0.000 0.241 151 I C 2.097 178.259 176.117 0.075 0.000 1.075 151 I CA 1.209 62.536 61.300 0.046 0.000 1.334 151 I CB -0.439 37.569 38.000 0.015 0.000 1.040 151 I HN 0.142 nan 8.210 nan 0.000 0.405 152 C N 0.862 120.194 119.300 0.054 0.000 2.425 152 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 152 C C 3.216 178.298 174.990 0.154 0.000 1.280 152 C CA 0.803 59.873 59.018 0.088 0.000 1.744 152 C CB -1.340 26.424 27.740 0.041 0.000 1.989 152 C HN 0.612 nan 8.230 nan 0.000 0.491 153 A N 0.714 123.597 122.820 0.105 0.000 1.877 153 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 153 A C 2.394 180.026 177.584 0.080 0.000 1.186 153 A CA 2.178 54.267 52.037 0.086 0.000 0.620 153 A CB -0.969 18.070 19.000 0.065 0.000 0.822 153 A HN 0.580 nan 8.150 nan 0.000 0.443 154 A N -1.353 121.520 122.820 0.089 0.000 1.902 154 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 154 A C 2.037 179.677 177.584 0.094 0.000 1.181 154 A CA 1.646 53.727 52.037 0.073 0.000 0.623 154 A CB -0.739 18.306 19.000 0.075 0.000 0.818 154 A HN 0.633 nan 8.150 nan 0.000 0.443 155 F N 0.681 120.622 119.950 -0.015 0.000 2.126 155 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 155 F C 2.257 178.028 175.800 -0.048 0.000 1.096 155 F CA 1.964 59.952 58.000 -0.021 0.000 1.255 155 F CB -0.225 38.770 39.000 -0.008 0.000 0.997 155 F HN 0.040 nan 8.300 nan 0.000 0.479 156 V N 0.683 120.619 119.914 0.035 0.000 2.379 156 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 156 V C 2.459 178.449 176.094 -0.173 0.000 1.044 156 V CA 1.957 64.199 62.300 -0.098 0.000 1.036 156 V CB -0.640 31.181 31.823 -0.003 0.000 0.664 156 V HN 0.248 nan 8.190 nan 0.000 0.453 157 R N 0.059 120.501 120.500 -0.097 0.000 2.081 157 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 157 R C 2.368 178.584 176.300 -0.140 0.000 1.131 157 R CA 1.776 57.818 56.100 -0.098 0.000 0.960 157 R CB -0.379 29.894 30.300 -0.046 0.000 0.856 157 R HN 0.656 nan 8.270 nan 0.000 0.436 158 E N 0.917 121.025 120.200 -0.154 0.000 2.085 158 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 158 E C 1.956 178.410 176.600 -0.244 0.000 0.994 158 E CA 1.341 57.639 56.400 -0.170 0.000 0.801 158 E CB -0.046 29.549 29.700 -0.176 0.000 0.743 158 E HN 0.354 nan 8.360 nan 0.000 0.453 159 A N 1.264 123.846 122.820 -0.397 0.000 1.877 159 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 159 A C 2.453 179.665 177.584 -0.619 0.000 1.186 159 A CA 1.933 53.628 52.037 -0.570 0.000 0.620 159 A CB -0.936 17.584 19.000 -0.800 0.000 0.822 159 A HN 0.444 nan 8.150 nan 0.000 0.443 160 A N -0.975 121.568 122.820 -0.462 0.000 1.892 160 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 160 A C 2.327 179.840 177.584 -0.117 0.000 1.188 160 A CA 2.508 54.372 52.037 -0.289 0.000 0.631 160 A CB -1.393 17.500 19.000 -0.178 0.000 0.822 160 A HN 0.442 nan 8.150 nan 0.000 0.447 161 T N 0.396 114.892 114.554 -0.096 0.000 2.708 161 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 161 T C 1.772 176.477 174.700 0.007 0.000 1.037 161 T CA 1.513 63.592 62.100 -0.035 0.000 1.146 161 T CB -0.367 68.478 68.868 -0.038 0.000 0.865 161 T HN 0.381 nan 8.240 nan 0.000 0.435 162 L N -0.488 120.743 121.223 0.014 0.000 2.217 162 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 162 L C 2.353 179.333 176.870 0.183 0.000 1.107 162 L CA 1.016 55.903 54.840 0.078 0.000 0.783 162 L CB -0.550 41.550 42.059 0.068 0.000 0.919 162 L HN 0.246 nan 8.230 nan 0.000 0.442 163 Y N -0.285 119.975 120.300 -0.067 0.000 2.293 163 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 163 Y C 2.499 178.375 175.900 -0.039 0.000 1.137 163 Y CA 0.497 58.558 58.100 -0.066 0.000 1.202 163 Y CB -0.837 37.578 38.460 -0.075 0.000 0.990 163 Y HN -0.108 nan 8.280 nan 0.000 0.537 164 V N -0.022 119.974 119.914 0.136 0.000 2.270 164 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 164 V C 2.038 178.160 176.094 0.048 0.000 1.043 164 V CA 2.074 64.417 62.300 0.073 0.000 1.014 164 V CB -0.570 31.281 31.823 0.046 0.000 0.645 164 V HN 0.348 nan 8.190 nan 0.000 0.447 165 E N 0.010 120.235 120.200 0.041 0.000 2.077 165 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 165 E C 2.050 178.659 176.600 0.015 0.000 0.989 165 E CA 0.807 57.221 56.400 0.024 0.000 0.800 165 E CB -0.122 29.590 29.700 0.020 0.000 0.746 165 E HN 0.348 nan 8.360 nan 0.000 0.452 166 R N 0.912 121.417 120.500 0.009 0.000 2.356 166 R HA 0.108 4.448 4.340 -0.000 0.000 0.234 166 R C -0.212 176.067 176.300 -0.035 0.000 0.929 166 R CA -0.002 56.085 56.100 -0.022 0.000 1.084 166 R CB -0.235 30.035 30.300 -0.050 0.000 1.105 166 R HN 0.123 nan 8.270 nan 0.000 0.515 167 K N 1.403 121.800 120.400 -0.005 0.000 3.689 167 K HA -0.171 4.149 4.320 -0.000 0.000 0.276 167 K C 0.011 176.610 176.600 -0.002 0.000 0.932 167 K CA 0.570 56.870 56.287 0.023 0.000 0.758 167 K CB -0.417 32.113 32.500 0.049 0.000 1.500 167 K HN -0.030 nan 8.250 nan 0.000 0.448 168 K N 0.553 120.869 120.400 -0.140 0.000 2.537 168 K HA 0.252 4.572 4.320 -0.000 0.000 0.206 168 K C 0.347 176.789 176.600 -0.264 0.000 1.041 168 K CA 0.026 56.060 56.287 -0.422 0.000 1.090 168 K CB 0.431 32.454 32.500 -0.795 0.000 0.833 168 K HN 0.285 nan 8.250 nan 0.000 0.493 169 L N 0.726 121.967 121.223 0.030 0.000 2.387 169 L HA 0.352 4.692 4.340 -0.000 0.000 0.266 169 L C 0.771 177.759 176.870 0.196 0.000 1.059 169 L CA -0.936 53.974 54.840 0.117 0.000 0.801 169 L CB 0.786 42.915 42.059 0.118 0.000 1.223 169 L HN -0.037 nan 8.230 nan 0.000 0.456 170 K N 0.565 121.056 120.400 0.152 0.000 2.491 170 K HA 0.074 4.394 4.320 -0.000 0.000 0.279 170 K C 0.837 177.496 176.600 0.098 0.000 1.026 170 K CA 1.153 57.522 56.287 0.137 0.000 1.070 170 K CB 0.016 32.566 32.500 0.083 0.000 0.887 170 K HN 0.820 nan 8.250 nan 0.000 0.481 171 G N 3.776 112.611 108.800 0.058 0.000 2.213 171 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.236 171 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.236 171 G C 0.328 175.220 174.900 -0.014 0.000 0.991 171 G CA 0.241 45.343 45.100 0.003 0.000 0.629 171 G HN 0.773 nan 8.290 nan 0.000 0.517 172 D N 1.768 122.199 120.400 0.052 0.000 2.340 172 D HA 0.116 4.756 4.640 -0.000 0.000 0.220 172 D C 1.138 177.384 176.300 -0.091 0.000 1.039 172 D CA 0.807 54.843 54.000 0.060 0.000 0.866 172 D CB 0.127 41.047 40.800 0.201 0.000 0.913 172 D HN 0.736 nan 8.370 nan 0.000 0.523 173 D N 0.000 120.113 120.400 -0.479 0.000 6.856 173 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 173 D CA 0.000 53.574 54.000 -0.710 0.000 0.868 173 D CB 0.000 39.978 40.800 -1.370 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683