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 3mlh_1_B DATA FIRST_RESID 56 DATA SEQUENCE VAPLHLGKcN IAGWILGNPE cESLSTASWS YIVETXXXXG TcYPGDFIDY DATA SEQUENCE EELREQLSSV ERFEIFPKTS SWPNHDSKGV TAAcPHAGAK SFYKNLIWLV DATA SEQUENCE KKGNSYPKLS KSYINDKGKE VLVLWGIHHP STSADQQSLY QNADAYVFVG DATA SEQUENCE SSRYSKKFKP EIAIRPKVRD QEGRMNYYWT LVEPGDKITF EATGNLVVPR DATA SEQUENCE YAFAMERNAG G 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 56 V HA 0.000 nan 4.120 nan 0.000 0.244 56 V C 0.000 176.206 176.094 0.186 0.000 1.182 56 V CA 0.000 62.392 62.300 0.153 0.000 1.235 56 V CB 0.000 31.887 31.823 0.108 0.000 1.184 57 A N 6.955 129.885 122.820 0.183 0.000 2.459 57 A HA 1.022 5.350 4.320 0.014 0.000 0.296 57 A C -3.184 174.226 177.584 -0.291 0.000 1.039 57 A CA -1.532 50.522 52.037 0.028 0.000 0.698 57 A CB 2.707 21.725 19.000 0.030 0.000 1.261 57 A HN 0.425 nan 8.150 nan 0.000 0.405 58 P HA 0.369 nan 4.420 nan 0.000 0.278 58 P C -0.732 176.133 177.300 -0.725 0.000 1.238 58 P CA -0.342 62.062 63.100 -1.160 0.000 0.794 58 P CB 1.213 32.188 31.700 -1.208 0.000 0.955 59 L N 4.094 124.813 121.223 -0.840 0.000 2.255 59 L HA 0.294 4.642 4.340 0.014 0.000 0.289 59 L C -0.169 176.218 176.870 -0.805 0.000 1.046 59 L CA -0.212 54.071 54.840 -0.927 0.000 0.816 59 L CB -0.496 40.605 42.059 -1.597 0.000 1.197 59 L HN 0.334 nan 8.230 nan 0.000 0.427 60 H N 7.073 125.831 119.070 -0.519 0.000 2.705 60 H HA 0.265 4.829 4.556 0.013 0.000 0.291 60 H C 0.501 175.585 175.328 -0.405 0.000 1.085 60 H CA -0.055 55.763 56.048 -0.382 0.000 1.357 60 H CB 1.433 31.043 29.762 -0.254 0.000 1.419 60 H HN 0.713 nan 8.280 nan 0.000 0.462 61 L N 2.638 123.700 121.223 -0.269 0.000 2.607 61 L HA 0.134 4.482 4.340 0.014 0.000 0.228 61 L C 1.719 178.511 176.870 -0.129 0.000 1.123 61 L CA 0.331 55.003 54.840 -0.280 0.000 0.890 61 L CB 0.102 41.952 42.059 -0.350 0.000 1.103 61 L HN 0.839 nan 8.230 nan 0.000 0.468 62 G N 1.677 110.430 108.800 -0.078 0.000 2.660 62 G HA2 -0.414 3.554 3.960 0.014 0.000 0.321 62 G HA3 -0.414 3.554 3.960 0.014 0.000 0.321 62 G C 0.795 175.669 174.900 -0.043 0.000 1.246 62 G CA 0.638 45.704 45.100 -0.057 0.000 1.000 62 G HN 0.367 nan 8.290 nan 0.000 0.550 63 K N 0.020 120.400 120.400 -0.032 0.000 2.487 63 K HA 0.274 4.602 4.320 0.014 0.000 0.192 63 K C 0.685 177.278 176.600 -0.013 0.000 1.027 63 K CA 0.264 56.539 56.287 -0.020 0.000 1.054 63 K CB -0.037 32.455 32.500 -0.013 0.000 0.824 63 K HN 0.403 nan 8.250 nan 0.000 0.510 64 c N 1.799 120.388 118.600 -0.017 0.000 2.345 64 c HA 0.312 4.890 4.570 0.014 0.000 0.370 64 c C 0.369 174.450 174.090 -0.015 0.000 1.209 64 c CA -1.231 55.097 56.329 -0.001 0.000 2.133 64 c CB 0.883 43.410 42.510 0.029 0.000 2.293 64 c HN 0.513 nan 8.230 nan 0.000 0.544 65 N N -0.031 118.675 118.700 0.010 0.000 2.563 65 N HA 0.390 5.138 4.740 0.014 0.000 0.288 65 N C 0.385 175.931 175.510 0.060 0.000 1.246 65 N CA -0.829 52.230 53.050 0.016 0.000 0.946 65 N CB 0.160 38.669 38.487 0.038 0.000 1.213 65 N HN 0.558 nan 8.380 nan 0.000 0.578 66 I N 0.131 120.746 120.570 0.076 0.000 2.208 66 I HA -0.275 3.903 4.170 0.014 0.000 0.245 66 I C 2.378 178.597 176.117 0.171 0.000 1.097 66 I CA 1.940 63.324 61.300 0.141 0.000 1.363 66 I CB -0.582 37.423 38.000 0.009 0.000 1.051 66 I HN 0.733 nan 8.210 nan 0.000 0.413 67 A N 0.967 123.850 122.820 0.105 0.000 1.873 67 A HA -0.203 4.125 4.320 0.014 0.000 0.218 67 A C 2.485 180.066 177.584 -0.005 0.000 1.193 67 A CA 2.212 54.209 52.037 -0.067 0.000 0.629 67 A CB -1.645 17.120 19.000 -0.392 0.000 0.826 67 A HN 0.462 nan 8.150 nan 0.000 0.447 68 G N -1.757 107.053 108.800 0.017 0.000 2.440 68 G HA2 -0.303 3.665 3.960 0.014 0.000 0.218 68 G HA3 -0.303 3.665 3.960 0.014 0.000 0.218 68 G C 1.427 176.375 174.900 0.080 0.000 1.154 68 G CA 1.269 46.398 45.100 0.049 0.000 0.767 68 G HN 0.761 nan 8.290 nan 0.000 0.552 69 W N 0.723 121.972 121.300 -0.084 0.000 2.407 69 W HA 0.111 4.780 4.660 0.014 0.000 0.305 69 W C 2.064 178.511 176.519 -0.120 0.000 1.196 69 W CA 0.990 58.270 57.345 -0.108 0.000 1.311 69 W CB -0.341 29.022 29.460 -0.161 0.000 1.135 69 W HN 0.142 nan 8.180 nan 0.000 0.514 70 I N 0.761 121.070 120.570 -0.435 0.000 2.353 70 I HA -0.185 3.993 4.170 0.014 0.000 0.248 70 I C 2.188 178.075 176.117 -0.382 0.000 1.119 70 I CA 1.606 62.458 61.300 -0.747 0.000 1.417 70 I CB -0.555 37.149 38.000 -0.493 0.000 1.078 70 I HN 0.036 nan 8.210 nan 0.000 0.421 71 L N 0.279 121.351 121.223 -0.252 0.000 2.217 71 L HA 0.129 4.477 4.340 0.014 0.000 0.211 71 L C 1.502 178.288 176.870 -0.139 0.000 1.107 71 L CA 0.776 55.434 54.840 -0.303 0.000 0.783 71 L CB -0.789 40.849 42.059 -0.702 0.000 0.919 71 L HN 0.467 nan 8.230 nan 0.000 0.442 72 G N 0.845 109.590 108.800 -0.092 0.000 2.203 72 G HA2 -0.264 3.705 3.960 0.014 0.000 0.231 72 G HA3 -0.264 3.705 3.960 0.014 0.000 0.231 72 G C 0.047 174.991 174.900 0.073 0.000 1.058 72 G CA -0.071 45.017 45.100 -0.020 0.000 0.781 72 G HN 0.352 nan 8.290 nan 0.000 0.496 73 N N 0.534 119.319 118.700 0.142 0.000 2.294 73 N HA 0.061 4.809 4.740 0.014 0.000 0.263 73 N C -0.297 175.222 175.510 0.014 0.000 1.281 73 N CA -0.545 52.555 53.050 0.083 0.000 0.846 73 N CB 0.918 39.464 38.487 0.098 0.000 1.061 73 N HN 0.118 nan 8.380 nan 0.000 0.478 74 P HA -0.178 nan 4.420 nan 0.000 0.217 74 P C 0.648 177.989 177.300 0.067 0.000 1.148 74 P CA 1.519 64.602 63.100 -0.028 0.000 0.834 74 P CB 0.110 31.809 31.700 -0.003 0.000 0.783 75 E N -2.031 118.211 120.200 0.071 0.000 2.489 75 E HA 0.011 4.369 4.350 0.014 0.000 0.193 75 E C -0.312 176.325 176.600 0.060 0.000 1.057 75 E CA 0.041 56.487 56.400 0.077 0.000 0.866 75 E CB -0.414 29.319 29.700 0.055 0.000 0.916 75 E HN 0.082 nan 8.360 nan 0.000 0.500 76 c N 2.427 121.065 118.600 0.064 0.000 2.273 76 c HA 0.500 5.078 4.570 0.014 0.000 0.328 76 c C -0.409 173.747 174.090 0.110 0.000 1.275 76 c CA -0.783 55.596 56.329 0.085 0.000 1.704 76 c CB -0.083 42.494 42.510 0.113 0.000 2.326 76 c HN 0.319 nan 8.230 nan 0.000 0.517 77 E N 1.536 121.794 120.200 0.096 0.000 2.292 77 E HA 0.309 4.667 4.350 0.014 0.000 0.272 77 E C -0.713 175.913 176.600 0.043 0.000 0.881 77 E CA -0.118 56.346 56.400 0.106 0.000 0.754 77 E CB 2.303 32.036 29.700 0.056 0.000 1.201 77 E HN 0.738 nan 8.360 nan 0.000 0.425 78 S N 1.603 117.319 115.700 0.026 0.000 2.572 78 S HA 0.048 4.526 4.470 0.014 0.000 0.279 78 S C 1.168 175.714 174.600 -0.091 0.000 1.341 78 S CA -0.568 57.525 58.200 -0.178 0.000 1.043 78 S CB 0.867 63.856 63.200 -0.351 0.000 0.887 78 S HN 0.549 nan 8.310 nan 0.000 0.516 79 L N 2.619 123.780 121.223 -0.104 0.000 2.012 79 L HA 0.072 4.421 4.340 0.014 0.000 0.210 79 L C 1.227 178.068 176.870 -0.048 0.000 1.073 79 L CA 1.931 56.728 54.840 -0.071 0.000 0.748 79 L CB -0.643 41.362 42.059 -0.091 0.000 0.891 79 L HN 0.838 nan 8.230 nan 0.000 0.431 80 S N -1.931 113.737 115.700 -0.054 0.000 2.621 80 S HA 0.402 4.880 4.470 0.014 0.000 0.302 80 S C -0.232 174.355 174.600 -0.022 0.000 1.093 80 S CA -0.685 57.499 58.200 -0.027 0.000 1.017 80 S CB 1.136 64.326 63.200 -0.017 0.000 1.077 80 S HN 0.309 nan 8.310 nan 0.000 0.517 81 T N 3.276 117.842 114.554 0.020 0.000 2.849 81 T HA 0.238 4.596 4.350 0.014 0.000 0.289 81 T C 0.215 174.964 174.700 0.081 0.000 1.010 81 T CA 0.274 62.410 62.100 0.060 0.000 1.161 81 T CB 0.044 68.955 68.868 0.072 0.000 0.989 81 T HN 0.750 nan 8.240 nan 0.000 0.523 82 A N 4.222 127.120 122.820 0.130 0.000 2.347 82 A HA 0.500 4.828 4.320 0.014 0.000 0.287 82 A C 0.845 178.688 177.584 0.431 0.000 1.199 82 A CA -0.810 51.341 52.037 0.189 0.000 0.851 82 A CB 0.044 19.182 19.000 0.230 0.000 1.118 82 A HN 0.888 nan 8.150 nan 0.000 0.525 83 S N 2.314 118.160 115.700 0.245 0.000 2.565 83 S HA 0.674 5.152 4.470 0.014 0.000 0.274 83 S C -0.450 174.262 174.600 0.187 0.000 1.309 83 S CA -0.348 57.852 58.200 -0.000 0.000 1.043 83 S CB 0.122 63.286 63.200 -0.060 0.000 0.939 83 S HN 1.274 nan 8.310 nan 0.000 0.504 84 W N 0.519 121.776 121.300 -0.072 0.000 3.074 84 W HA 0.651 5.319 4.660 0.013 0.000 0.332 84 W C 0.174 176.644 176.519 -0.081 0.000 1.253 84 W CA -0.341 56.928 57.345 -0.125 0.000 1.180 84 W CB 0.579 29.901 29.460 -0.230 0.000 1.445 84 W HN 0.597 nan 8.180 nan 0.000 0.573 85 S N -0.589 115.204 115.700 0.155 0.000 2.526 85 S HA 0.361 4.839 4.470 0.014 0.000 0.220 85 S C -0.285 174.500 174.600 0.308 0.000 1.017 85 S CA 0.403 58.698 58.200 0.157 0.000 0.930 85 S CB -0.365 62.941 63.200 0.177 0.000 0.856 85 S HN 0.914 nan 8.310 nan 0.000 0.497 86 Y N -1.182 119.202 120.300 0.140 0.000 2.689 86 Y HA 0.775 5.333 4.550 0.013 0.000 0.333 86 Y C -1.595 174.288 175.900 -0.027 0.000 1.208 86 Y CA -1.767 56.368 58.100 0.057 0.000 1.055 86 Y CB 0.752 39.197 38.460 -0.024 0.000 1.304 86 Y HN -0.033 nan 8.280 nan 0.000 0.455 87 I N 2.445 122.977 120.570 -0.063 0.000 2.474 87 I HA 0.549 4.728 4.170 0.014 0.000 0.294 87 I C -1.122 174.868 176.117 -0.211 0.000 1.005 87 I CA -1.375 59.742 61.300 -0.305 0.000 1.113 87 I CB 2.162 39.995 38.000 -0.278 0.000 1.289 87 I HN 0.484 nan 8.210 nan 0.000 0.436 88 V N 5.808 125.519 119.914 -0.339 0.000 2.350 88 V HA 0.384 4.513 4.120 0.014 0.000 0.285 88 V C -0.235 175.758 176.094 -0.169 0.000 1.014 88 V CA -0.455 61.732 62.300 -0.188 0.000 0.831 88 V CB 1.177 32.892 31.823 -0.180 0.000 1.000 88 V HN 0.877 nan 8.190 nan 0.000 0.433 89 E N 2.634 122.768 120.200 -0.110 0.000 2.423 89 E HA 0.710 5.068 4.350 0.014 0.000 0.269 89 E C -0.777 175.794 176.600 -0.048 0.000 0.948 89 E CA -0.899 55.444 56.400 -0.096 0.000 0.802 89 E CB 1.861 31.495 29.700 -0.110 0.000 1.339 89 E HN 0.346 nan 8.360 nan 0.000 0.445 96 T N 1.988 116.539 114.554 -0.005 0.000 2.855 96 T HA 0.261 4.619 4.350 0.014 0.000 0.290 96 T C 1.941 176.721 174.700 0.134 0.000 0.941 96 T CA 0.361 62.480 62.100 0.031 0.000 1.030 96 T CB -0.122 68.718 68.868 -0.047 0.000 0.935 96 T HN 0.584 nan 8.240 nan 0.000 0.564 97 c N 2.916 121.617 118.600 0.168 0.000 2.466 97 c HA 0.129 4.707 4.570 0.014 0.000 0.278 97 c C 1.316 175.481 174.090 0.125 0.000 1.288 97 c CA -0.495 55.872 56.329 0.063 0.000 1.722 97 c CB -1.276 41.194 42.510 -0.067 0.000 2.017 97 c HN 0.709 nan 8.230 nan 0.000 0.488 98 Y N 5.112 125.492 120.300 0.133 0.000 2.402 98 Y HA 0.401 4.958 4.550 0.012 0.000 0.333 98 Y C -1.949 174.105 175.900 0.257 0.000 1.076 98 Y CA -2.442 55.786 58.100 0.214 0.000 1.299 98 Y CB 0.504 39.129 38.460 0.275 0.000 1.197 98 Y HN 0.242 nan 8.280 nan 0.000 0.517 99 P HA 0.361 nan 4.420 nan 0.000 0.271 99 P C -0.178 177.239 177.300 0.196 0.000 1.218 99 P CA 0.376 63.502 63.100 0.044 0.000 0.780 99 P CB 1.381 33.022 31.700 -0.098 0.000 0.901 100 G N 1.315 110.219 108.800 0.173 0.000 2.356 100 G HA2 0.102 4.070 3.960 0.014 0.000 0.288 100 G HA3 0.102 4.070 3.960 0.014 0.000 0.288 100 G C -2.135 172.840 174.900 0.125 0.000 1.302 100 G CA -0.650 44.523 45.100 0.122 0.000 0.887 100 G HN 0.434 nan 8.290 nan 0.000 0.521 101 D N 0.070 120.498 120.400 0.047 0.000 2.256 101 D HA 0.429 5.077 4.640 0.014 0.000 0.240 101 D C -0.925 175.424 176.300 0.081 0.000 1.062 101 D CA -0.087 53.950 54.000 0.062 0.000 0.832 101 D CB 2.079 42.890 40.800 0.019 0.000 1.135 101 D HN 0.261 nan 8.370 nan 0.000 0.484 102 F N 3.357 123.307 119.950 -0.000 0.000 2.438 102 F HA 0.145 4.680 4.527 0.014 0.000 0.360 102 F C 0.221 176.013 175.800 -0.014 0.000 1.118 102 F CA -0.745 57.234 58.000 -0.034 0.000 1.164 102 F CB 0.407 39.252 39.000 -0.257 0.000 1.131 102 F HN 0.111 nan 8.300 nan 0.000 0.527 103 I N 5.575 126.263 120.570 0.196 0.000 2.472 103 I HA 0.070 4.249 4.170 0.014 0.000 0.290 103 I C 0.328 176.716 176.117 0.451 0.000 1.016 103 I CA -0.439 60.961 61.300 0.168 0.000 1.348 103 I CB 0.703 38.615 38.000 -0.147 0.000 1.417 103 I HN 0.635 nan 8.210 nan 0.000 0.521 104 D N 3.851 124.476 120.400 0.376 0.000 2.708 104 D HA -0.292 4.356 4.640 0.014 0.000 0.236 104 D C 0.810 177.480 176.300 0.616 0.000 1.146 104 D CA 0.719 54.995 54.000 0.460 0.000 0.662 104 D CB -1.197 39.825 40.800 0.368 0.000 1.059 104 D HN 0.687 nan 8.370 nan 0.000 0.428 105 Y N 0.909 121.354 120.300 0.242 0.000 2.184 105 Y HA -0.143 4.415 4.550 0.014 0.000 0.290 105 Y C 2.125 177.963 175.900 -0.103 0.000 1.129 105 Y CA 1.709 59.765 58.100 -0.073 0.000 1.144 105 Y CB 0.198 38.531 38.460 -0.213 0.000 0.995 105 Y HN -0.078 nan 8.280 nan 0.000 0.513 106 E N 0.593 120.714 120.200 -0.132 0.000 2.085 106 E HA -0.255 4.103 4.350 0.014 0.000 0.194 106 E C 2.152 178.675 176.600 -0.129 0.000 0.994 106 E CA 1.483 57.756 56.400 -0.212 0.000 0.801 106 E CB -0.363 29.303 29.700 -0.057 0.000 0.743 106 E HN 0.697 nan 8.360 nan 0.000 0.453 107 E N 0.221 120.453 120.200 0.055 0.000 2.077 107 E HA -0.193 4.165 4.350 0.014 0.000 0.193 107 E C 2.136 178.765 176.600 0.047 0.000 0.989 107 E CA 0.728 57.227 56.400 0.164 0.000 0.800 107 E CB -0.038 29.896 29.700 0.389 0.000 0.746 107 E HN 0.068 nan 8.360 nan 0.000 0.452 108 L N 1.306 122.445 121.223 -0.141 0.000 2.056 108 L HA -0.125 4.223 4.340 0.014 0.000 0.207 108 L C 2.251 178.835 176.870 -0.476 0.000 1.078 108 L CA 1.603 56.029 54.840 -0.690 0.000 0.749 108 L CB -0.338 41.059 42.059 -1.103 0.000 0.901 108 L HN 0.008 nan 8.230 nan 0.000 0.433 109 R N -0.509 119.689 120.500 -0.504 0.000 2.096 109 R HA -0.244 4.105 4.340 0.014 0.000 0.240 109 R C 2.210 178.382 176.300 -0.214 0.000 1.139 109 R CA 1.679 57.531 56.100 -0.413 0.000 0.952 109 R CB -0.460 29.521 30.300 -0.530 0.000 0.854 109 R HN 0.386 nan 8.270 nan 0.000 0.436 110 E N 0.964 121.063 120.200 -0.169 0.000 2.051 110 E HA -0.262 4.096 4.350 0.014 0.000 0.192 110 E C 1.968 178.536 176.600 -0.053 0.000 0.991 110 E CA 1.655 58.008 56.400 -0.078 0.000 0.799 110 E CB -0.108 29.568 29.700 -0.039 0.000 0.748 110 E HN 0.179 nan 8.360 nan 0.000 0.449 111 Q N 0.028 119.781 119.800 -0.078 0.000 2.181 111 Q HA -0.074 4.274 4.340 0.014 0.000 0.205 111 Q C 1.597 177.570 176.000 -0.045 0.000 0.980 111 Q CA 1.685 57.452 55.803 -0.060 0.000 0.862 111 Q CB -0.156 28.509 28.738 -0.121 0.000 0.905 111 Q HN 0.472 nan 8.270 nan 0.000 0.429 112 L N 0.180 121.382 121.223 -0.034 0.000 2.607 112 L HA 0.165 4.514 4.340 0.014 0.000 0.228 112 L C 1.909 178.943 176.870 0.273 0.000 1.123 112 L CA 0.546 55.464 54.840 0.130 0.000 0.890 112 L CB -0.099 42.057 42.059 0.161 0.000 1.103 112 L HN 0.263 nan 8.230 nan 0.000 0.468 113 S N -2.063 113.710 115.700 0.122 0.000 2.428 113 S HA -0.041 4.437 4.470 0.014 0.000 0.230 113 S C 0.979 175.698 174.600 0.198 0.000 1.014 113 S CA 0.294 58.587 58.200 0.155 0.000 0.957 113 S CB 0.102 63.328 63.200 0.044 0.000 0.784 113 S HN 0.215 nan 8.310 nan 0.000 0.499 114 S N -0.201 115.497 115.700 -0.003 0.000 2.706 114 S HA 0.662 5.140 4.470 0.014 0.000 0.270 114 S C -0.700 173.672 174.600 -0.379 0.000 1.163 114 S CA -0.613 57.476 58.200 -0.184 0.000 1.042 114 S CB 1.188 64.351 63.200 -0.061 0.000 1.079 114 S HN 0.222 nan 8.310 nan 0.000 0.474 115 V N 2.877 122.327 119.914 -0.773 0.000 5.269 115 V HA 0.730 4.858 4.120 0.014 0.000 0.294 115 V C -0.687 175.061 176.094 -0.577 0.000 1.520 115 V CA -0.772 61.083 62.300 -0.741 0.000 0.796 115 V CB 1.653 32.758 31.823 -1.197 0.000 1.354 115 V HN 0.787 nan 8.190 nan 0.000 0.438 116 E N 1.040 121.403 120.200 0.272 0.000 2.367 116 E HA 0.283 4.641 4.350 0.014 0.000 0.292 116 E C -1.161 175.645 176.600 0.343 0.000 0.900 116 E CA -0.546 56.010 56.400 0.261 0.000 0.807 116 E CB 1.773 31.579 29.700 0.177 0.000 1.337 116 E HN 0.560 nan 8.360 nan 0.000 0.394 117 R N 4.522 125.200 120.500 0.297 0.000 2.389 117 R HA 0.368 4.716 4.340 0.014 0.000 0.295 117 R C -0.837 175.547 176.300 0.140 0.000 1.075 117 R CA 0.066 56.217 56.100 0.085 0.000 1.005 117 R CB 0.304 30.612 30.300 0.013 0.000 0.987 117 R HN 0.385 nan 8.270 nan 0.000 0.452 118 F N -0.082 119.796 119.950 -0.120 0.000 2.626 118 F HA 0.352 4.888 4.527 0.014 0.000 0.311 118 F C -0.973 174.821 175.800 -0.010 0.000 1.088 118 F CA -1.232 56.757 58.000 -0.018 0.000 0.949 118 F CB 1.444 40.415 39.000 -0.049 0.000 1.322 118 F HN 0.426 nan 8.300 nan 0.000 0.461 119 E N 3.382 123.584 120.200 0.003 0.000 1.865 119 E HA 0.156 4.515 4.350 0.014 0.000 0.269 119 E C 1.019 177.387 176.600 -0.387 0.000 1.177 119 E CA -0.210 55.972 56.400 -0.363 0.000 0.932 119 E CB 0.555 30.082 29.700 -0.288 0.000 1.066 119 E HN 0.845 nan 8.360 nan 0.000 0.405 120 I N 4.021 124.103 120.570 -0.813 0.000 2.163 120 I HA -0.209 3.969 4.170 0.014 0.000 0.243 120 I C -0.198 175.500 176.117 -0.699 0.000 1.085 120 I CA 1.183 61.934 61.300 -0.915 0.000 1.347 120 I CB 0.275 37.460 38.000 -1.359 0.000 1.044 120 I HN 0.331 nan 8.210 nan 0.000 0.408 121 F N 1.787 121.577 119.950 -0.266 0.000 2.532 121 F HA 0.451 4.986 4.527 0.014 0.000 0.365 121 F C -2.375 173.289 175.800 -0.227 0.000 1.112 121 F CA -3.367 54.504 58.000 -0.215 0.000 1.082 121 F CB 0.143 39.059 39.000 -0.140 0.000 1.319 121 F HN -0.172 nan 8.300 nan 0.000 0.457 122 P HA -0.025 nan 4.420 nan 0.000 0.260 122 P C 1.091 178.349 177.300 -0.069 0.000 1.185 122 P CA 0.156 63.202 63.100 -0.089 0.000 0.763 122 P CB 0.840 32.505 31.700 -0.058 0.000 0.776 123 K N 2.883 123.270 120.400 -0.022 0.000 2.063 123 K HA -0.184 4.145 4.320 0.014 0.000 0.208 123 K C 1.543 178.180 176.600 0.062 0.000 1.048 123 K CA 2.279 58.617 56.287 0.085 0.000 0.928 123 K CB -0.439 32.104 32.500 0.071 0.000 0.713 123 K HN 0.531 nan 8.250 nan 0.000 0.442 124 T N -1.854 112.708 114.554 0.014 0.000 2.881 124 T HA -0.096 4.262 4.350 0.014 0.000 0.270 124 T C 1.850 176.541 174.700 -0.016 0.000 1.068 124 T CA 1.580 63.686 62.100 0.011 0.000 1.131 124 T CB -0.149 68.723 68.868 0.006 0.000 0.871 124 T HN 0.319 nan 8.240 nan 0.000 0.479 125 S N -0.654 115.007 115.700 -0.066 0.000 2.604 125 S HA 0.298 4.776 4.470 0.014 0.000 0.235 125 S C 1.874 176.344 174.600 -0.218 0.000 1.043 125 S CA -0.020 58.120 58.200 -0.101 0.000 0.997 125 S CB 0.028 63.181 63.200 -0.078 0.000 0.956 125 S HN 0.333 nan 8.310 nan 0.000 0.535 126 S N 0.755 116.210 115.700 -0.407 0.000 2.436 126 S HA 0.154 4.632 4.470 0.014 0.000 0.228 126 S C -0.300 173.697 174.600 -1.003 0.000 1.014 126 S CA 0.311 57.968 58.200 -0.905 0.000 0.950 126 S CB -0.261 62.091 63.200 -1.413 0.000 0.784 126 S HN 0.813 nan 8.310 nan 0.000 0.504 127 W N 1.842 123.114 121.300 -0.047 0.000 1.759 127 W HA 0.372 5.041 4.660 0.015 0.000 0.291 127 W C -2.147 174.365 176.519 -0.011 0.000 0.855 127 W CA -1.646 55.683 57.345 -0.027 0.000 2.167 127 W CB 0.282 29.715 29.460 -0.045 0.000 2.351 127 W HN 0.056 nan 8.180 nan 0.000 0.423 128 P HA -0.122 nan 4.420 nan 0.000 0.226 128 P C 0.579 177.887 177.300 0.014 0.000 1.153 128 P CA 1.417 64.543 63.100 0.044 0.000 0.777 128 P CB 0.468 32.168 31.700 0.001 0.000 0.794 129 N N -1.255 117.454 118.700 0.016 0.000 2.187 129 N HA 0.066 4.814 4.740 0.014 0.000 0.212 129 N C -0.238 174.932 175.510 -0.567 0.000 1.152 129 N CA 0.103 53.018 53.050 -0.226 0.000 0.872 129 N CB 0.309 38.638 38.487 -0.264 0.000 1.025 129 N HN 0.370 nan 8.380 nan 0.000 0.514 130 H N -0.929 118.095 119.070 -0.077 0.000 2.928 130 H HA 0.242 4.805 4.556 0.013 0.000 0.371 130 H C -0.990 174.273 175.328 -0.110 0.000 1.186 130 H CA -0.763 55.173 56.048 -0.187 0.000 1.134 130 H CB 1.676 31.224 29.762 -0.358 0.000 1.824 130 H HN -0.161 nan 8.280 nan 0.000 0.554 131 D N 0.932 121.316 120.400 -0.027 0.000 2.295 131 D HA 0.091 4.739 4.640 0.014 0.000 0.248 131 D C -0.228 176.028 176.300 -0.074 0.000 1.154 131 D CA -0.123 53.848 54.000 -0.048 0.000 0.857 131 D CB 0.788 41.541 40.800 -0.079 0.000 1.117 131 D HN 0.576 nan 8.370 nan 0.000 0.468 132 S N 2.726 118.404 115.700 -0.036 0.000 2.383 132 S HA 0.153 4.631 4.470 0.014 0.000 0.227 132 S C 0.895 175.480 174.600 -0.025 0.000 1.261 132 S CA -0.734 57.441 58.200 -0.042 0.000 1.262 132 S CB 0.247 63.480 63.200 0.056 0.000 0.992 132 S HN 0.520 nan 8.310 nan 0.000 0.491 133 K N 0.440 120.761 120.400 -0.132 0.000 2.683 133 K HA -0.225 4.103 4.320 0.014 0.000 0.217 133 K C 0.977 177.392 176.600 -0.308 0.000 0.867 133 K CA 1.202 57.379 56.287 -0.183 0.000 0.660 133 K CB -1.165 31.227 32.500 -0.181 0.000 1.341 133 K HN 0.731 nan 8.250 nan 0.000 0.470 134 G N 1.588 110.173 108.800 -0.357 0.000 3.102 134 G HA2 0.342 4.310 3.960 0.014 0.000 0.264 134 G HA3 0.342 4.310 3.960 0.014 0.000 0.264 134 G C 0.058 174.689 174.900 -0.448 0.000 0.788 134 G CA -0.088 44.648 45.100 -0.607 0.000 2.029 134 G HN 0.149 nan 8.290 nan 0.000 0.608 135 V N -1.205 118.517 119.914 -0.320 0.000 3.113 135 V HA 0.984 5.113 4.120 0.014 0.000 0.316 135 V C -0.282 175.813 176.094 0.002 0.000 1.125 135 V CA -0.910 61.359 62.300 -0.053 0.000 1.026 135 V CB 2.023 33.846 31.823 0.001 0.000 1.080 135 V HN 0.274 nan 8.190 nan 0.000 0.444 136 T N 0.177 114.840 114.554 0.182 0.000 2.932 136 T HA 0.649 5.008 4.350 0.014 0.000 0.318 136 T C 0.697 175.504 174.700 0.179 0.000 1.265 136 T CA 0.286 62.527 62.100 0.236 0.000 1.036 136 T CB 1.738 70.919 68.868 0.522 0.000 1.209 136 T HN 1.577 nan 8.240 nan 0.000 0.484 137 A N 2.486 125.386 122.820 0.134 0.000 2.125 137 A HA 0.307 4.636 4.320 0.014 0.000 0.219 137 A C 2.356 179.994 177.584 0.091 0.000 1.156 137 A CA 1.860 53.951 52.037 0.091 0.000 0.671 137 A CB -0.850 18.189 19.000 0.064 0.000 0.794 137 A HN 1.162 nan 8.150 nan 0.000 0.459 138 A N -1.590 121.310 122.820 0.132 0.000 2.015 138 A HA 0.006 4.334 4.320 0.014 0.000 0.219 138 A C 1.126 178.751 177.584 0.068 0.000 1.163 138 A CA 1.275 53.369 52.037 0.094 0.000 0.646 138 A CB -0.591 18.474 19.000 0.109 0.000 0.806 138 A HN 0.588 nan 8.150 nan 0.000 0.448 139 c N 1.251 119.901 118.600 0.084 0.000 3.075 139 c HA 0.402 4.980 4.570 0.014 0.000 0.262 139 c C -2.575 171.543 174.090 0.046 0.000 1.371 139 c CA -1.720 54.608 56.329 -0.002 0.000 1.594 139 c CB -0.098 42.327 42.510 -0.141 0.000 1.849 139 c HN 0.387 nan 8.230 nan 0.000 0.475 140 P HA 0.163 nan 4.420 nan 0.000 0.276 140 P C -0.785 176.591 177.300 0.126 0.000 1.244 140 P CA 0.499 63.645 63.100 0.076 0.000 0.801 140 P CB 0.753 32.480 31.700 0.046 0.000 1.006 141 H N 1.142 120.221 119.070 0.016 0.000 3.096 141 H HA 0.360 4.924 4.556 0.013 0.000 0.335 141 H C -0.272 175.065 175.328 0.015 0.000 0.990 141 H CA -0.145 55.912 56.048 0.015 0.000 1.393 141 H CB 1.309 31.084 29.762 0.021 0.000 1.742 141 H HN 0.669 nan 8.280 nan 0.000 0.501 142 A N 3.119 125.694 122.820 -0.409 0.000 2.687 142 A HA -0.192 4.136 4.320 0.014 0.000 0.299 142 A C 1.630 179.141 177.584 -0.123 0.000 1.497 142 A CA 1.637 53.493 52.037 -0.301 0.000 0.751 142 A CB -2.140 16.618 19.000 -0.403 0.000 1.048 142 A HN 2.036 nan 8.150 nan 0.000 0.464 143 G N -3.239 105.520 108.800 -0.069 0.000 2.179 143 G HA2 0.218 4.186 3.960 0.014 0.000 0.260 143 G HA3 0.218 4.186 3.960 0.014 0.000 0.260 143 G C 0.675 175.572 174.900 -0.005 0.000 0.977 143 G CA 1.285 46.368 45.100 -0.029 0.000 0.641 143 G HN 2.631 nan 8.290 nan 0.000 0.533 144 A N -0.181 122.645 122.820 0.010 0.000 2.355 144 A HA 0.776 5.104 4.320 0.014 0.000 0.324 144 A C 0.300 177.921 177.584 0.060 0.000 1.117 144 A CA -0.411 51.647 52.037 0.034 0.000 0.785 144 A CB 0.895 19.920 19.000 0.042 0.000 1.254 144 A HN 0.349 nan 8.150 nan 0.000 0.453 145 K N 0.942 121.374 120.400 0.053 0.000 2.524 145 K HA 0.279 4.607 4.320 0.014 0.000 0.279 145 K C 0.259 176.917 176.600 0.096 0.000 0.993 145 K CA 0.517 56.847 56.287 0.070 0.000 1.030 145 K CB 0.448 32.976 32.500 0.046 0.000 0.891 145 K HN 0.634 nan 8.250 nan 0.000 0.488 146 S N 1.703 117.480 115.700 0.129 0.000 3.359 146 S HA 0.748 5.226 4.470 0.014 0.000 0.323 146 S C -1.853 172.900 174.600 0.255 0.000 1.143 146 S CA -0.727 57.565 58.200 0.153 0.000 0.989 146 S CB 0.641 63.923 63.200 0.136 0.000 1.375 146 S HN 0.462 nan 8.310 nan 0.000 0.728 147 F N -0.235 119.697 119.950 -0.029 0.000 2.858 147 F HA 0.501 5.036 4.527 0.013 0.000 0.319 147 F C -1.862 173.877 175.800 -0.102 0.000 1.166 147 F CA -1.093 56.857 58.000 -0.084 0.000 0.899 147 F CB 0.340 39.381 39.000 0.070 0.000 1.332 147 F HN 0.646 nan 8.300 nan 0.000 0.461 148 Y N 2.999 122.892 120.300 -0.679 0.000 2.712 148 Y HA 0.138 4.696 4.550 0.013 0.000 0.333 148 Y C 1.485 177.333 175.900 -0.086 0.000 1.225 148 Y CA 0.301 58.157 58.100 -0.407 0.000 1.499 148 Y CB 0.396 38.509 38.460 -0.578 0.000 1.288 148 Y HN 0.413 nan 8.280 nan 0.000 0.575 149 K N 1.218 121.681 120.400 0.105 0.000 2.288 149 K HA -0.085 4.243 4.320 0.014 0.000 0.201 149 K C 0.625 177.358 176.600 0.222 0.000 1.048 149 K CA 0.973 57.337 56.287 0.127 0.000 0.956 149 K CB 0.092 32.614 32.500 0.036 0.000 0.746 149 K HN 0.596 nan 8.250 nan 0.000 0.461 150 N N 0.243 119.050 118.700 0.179 0.000 2.280 150 N HA 0.117 4.866 4.740 0.014 0.000 0.192 150 N C -0.031 175.565 175.510 0.145 0.000 1.109 150 N CA 0.423 53.596 53.050 0.206 0.000 0.855 150 N CB 0.524 39.092 38.487 0.135 0.000 0.974 150 N HN 0.065 nan 8.380 nan 0.000 0.482 151 L N 0.236 121.569 121.223 0.184 0.000 2.333 151 L HA 0.590 4.938 4.340 0.014 0.000 0.263 151 L C -0.608 176.467 176.870 0.341 0.000 1.014 151 L CA -0.817 54.156 54.840 0.221 0.000 0.820 151 L CB 2.500 44.702 42.059 0.238 0.000 1.352 151 L HN -0.251 nan 8.230 nan 0.000 0.421 152 I N 0.607 121.318 120.570 0.234 0.000 2.418 152 I HA 0.190 4.369 4.170 0.014 0.000 0.287 152 I C -1.126 175.036 176.117 0.074 0.000 1.008 152 I CA -0.270 61.123 61.300 0.155 0.000 1.104 152 I CB 2.078 40.085 38.000 0.012 0.000 1.264 152 I HN 0.555 nan 8.210 nan 0.000 0.438 153 W N 8.738 129.852 121.300 -0.309 0.000 2.290 153 W HA 0.318 4.985 4.660 0.010 0.000 0.408 153 W C -0.701 175.630 176.519 -0.314 0.000 0.966 153 W CA -0.980 56.097 57.345 -0.447 0.000 1.579 153 W CB -0.016 28.862 29.460 -0.970 0.000 1.662 153 W HN 0.334 nan 8.180 nan 0.000 0.341 154 L N 6.719 127.967 121.223 0.042 0.000 2.455 154 L HA 0.127 4.475 4.340 0.014 0.000 0.272 154 L C 0.751 177.707 176.870 0.144 0.000 1.174 154 L CA -0.155 54.631 54.840 -0.090 0.000 0.869 154 L CB 0.149 41.995 42.059 -0.355 0.000 1.130 154 L HN 0.168 nan 8.230 nan 0.000 0.474 155 V N 1.041 120.964 119.914 0.015 0.000 3.155 155 V HA 0.532 4.660 4.120 0.014 0.000 0.313 155 V C -0.327 175.838 176.094 0.118 0.000 1.162 155 V CA -1.296 61.045 62.300 0.068 0.000 1.048 155 V CB 1.749 33.418 31.823 -0.258 0.000 1.092 155 V HN 0.781 nan 8.190 nan 0.000 0.447 156 K N 1.019 121.520 120.400 0.167 0.000 2.380 156 K HA 0.289 4.617 4.320 0.014 0.000 0.267 156 K C -0.516 176.072 176.600 -0.020 0.000 0.990 156 K CA -0.295 56.071 56.287 0.132 0.000 0.946 156 K CB 0.689 33.274 32.500 0.142 0.000 0.937 156 K HN 0.799 nan 8.250 nan 0.000 0.491 157 K N 1.234 121.591 120.400 -0.072 0.000 2.413 157 K HA 0.227 4.555 4.320 0.014 0.000 0.257 157 K C -0.281 176.276 176.600 -0.072 0.000 0.946 157 K CA -0.135 56.099 56.287 -0.088 0.000 0.823 157 K CB 1.131 33.555 32.500 -0.126 0.000 1.109 157 K HN 0.912 nan 8.250 nan 0.000 0.427 158 G N 4.660 113.428 108.800 -0.054 0.000 2.366 158 G HA2 -0.289 3.679 3.960 0.014 0.000 0.299 158 G HA3 -0.289 3.679 3.960 0.014 0.000 0.299 158 G C 0.013 174.895 174.900 -0.031 0.000 1.020 158 G CA 0.598 45.672 45.100 -0.042 0.000 1.026 158 G HN 0.981 nan 8.290 nan 0.000 0.512 159 N N -2.097 116.590 118.700 -0.023 0.000 2.741 159 N HA -0.213 4.535 4.740 0.014 0.000 0.250 159 N C 0.413 175.931 175.510 0.014 0.000 1.115 159 N CA 2.073 55.120 53.050 -0.006 0.000 0.724 159 N CB -1.393 37.088 38.487 -0.009 0.000 1.090 159 N HN 1.988 nan 8.380 nan 0.000 0.558 160 S N -1.128 114.582 115.700 0.016 0.000 2.556 160 S HA 0.602 5.080 4.470 0.014 0.000 0.271 160 S C -1.193 173.454 174.600 0.078 0.000 1.135 160 S CA -0.813 57.414 58.200 0.044 0.000 0.858 160 S CB 2.551 65.754 63.200 0.005 0.000 1.114 160 S HN 0.239 nan 8.310 nan 0.000 0.468 161 Y N 2.860 123.163 120.300 0.004 0.000 2.609 161 Y HA 0.446 5.007 4.550 0.017 0.000 0.350 161 Y C -2.655 173.291 175.900 0.076 0.000 1.050 161 Y CA -1.978 56.157 58.100 0.057 0.000 1.290 161 Y CB 1.482 40.034 38.460 0.153 0.000 1.094 161 Y HN 0.615 nan 8.280 nan 0.000 0.583 162 P HA 0.016 nan 4.420 nan 0.000 0.272 162 P C -0.790 176.701 177.300 0.319 0.000 1.223 162 P CA -0.318 62.876 63.100 0.156 0.000 0.784 162 P CB 1.173 32.883 31.700 0.017 0.000 0.923 163 K N 2.098 122.639 120.400 0.235 0.000 2.511 163 K HA 0.017 4.345 4.320 0.014 0.000 0.280 163 K C -0.078 176.640 176.600 0.197 0.000 1.008 163 K CA -0.062 56.346 56.287 0.203 0.000 1.050 163 K CB -0.273 32.314 32.500 0.145 0.000 0.889 163 K HN 0.381 nan 8.250 nan 0.000 0.484 164 L N 1.070 122.386 121.223 0.156 0.000 2.334 164 L HA 0.636 4.984 4.340 0.014 0.000 0.272 164 L C -0.539 176.394 176.870 0.104 0.000 1.020 164 L CA -0.301 54.608 54.840 0.114 0.000 0.812 164 L CB 2.054 44.076 42.059 -0.062 0.000 1.264 164 L HN 0.451 nan 8.230 nan 0.000 0.439 165 S N 1.348 117.114 115.700 0.110 0.000 2.619 165 S HA 0.778 5.256 4.470 0.014 0.000 0.280 165 S C -1.095 173.546 174.600 0.069 0.000 1.150 165 S CA -0.600 57.667 58.200 0.111 0.000 0.978 165 S CB 0.855 64.117 63.200 0.103 0.000 1.041 165 S HN 0.821 nan 8.310 nan 0.000 0.485 166 K N 2.113 122.558 120.400 0.074 0.000 2.513 166 K HA 0.705 5.033 4.320 0.014 0.000 0.251 166 K C -1.367 175.309 176.600 0.126 0.000 0.939 166 K CA -0.269 55.978 56.287 -0.066 0.000 0.793 166 K CB 2.038 34.287 32.500 -0.419 0.000 1.241 166 K HN 0.511 nan 8.250 nan 0.000 0.431 167 S N 2.170 117.986 115.700 0.193 0.000 2.536 167 S HA 0.539 5.017 4.470 0.014 0.000 0.298 167 S C -1.850 173.070 174.600 0.533 0.000 1.083 167 S CA -0.619 57.788 58.200 0.344 0.000 0.995 167 S CB 0.886 64.202 63.200 0.193 0.000 1.058 167 S HN 0.497 nan 8.310 nan 0.000 0.488 168 Y N 1.997 122.517 120.300 0.366 0.000 2.406 168 Y HA 0.651 5.209 4.550 0.013 0.000 0.340 168 Y C -1.488 174.499 175.900 0.145 0.000 0.975 168 Y CA -0.872 57.369 58.100 0.235 0.000 1.056 168 Y CB 0.711 39.234 38.460 0.105 0.000 1.210 168 Y HN 0.590 nan 8.280 nan 0.000 0.448 169 I N 5.658 125.833 120.570 -0.657 0.000 2.321 169 I HA 0.205 4.383 4.170 0.014 0.000 0.291 169 I C -0.262 175.298 176.117 -0.930 0.000 0.998 169 I CA -0.839 60.131 61.300 -0.550 0.000 1.227 169 I CB 1.075 38.914 38.000 -0.269 0.000 1.368 169 I HN 0.605 nan 8.210 nan 0.000 0.466 170 N N 6.129 124.556 118.700 -0.456 0.000 2.406 170 N HA -0.049 4.699 4.740 0.014 0.000 0.269 170 N C 0.161 175.589 175.510 -0.137 0.000 1.210 170 N CA -0.031 52.919 53.050 -0.168 0.000 0.966 170 N CB 0.284 38.833 38.487 0.103 0.000 1.293 170 N HN 0.494 nan 8.380 nan 0.000 0.491 171 D N 1.490 121.792 120.400 -0.164 0.000 2.427 171 D HA 0.059 4.707 4.640 0.014 0.000 0.224 171 D C 0.643 176.896 176.300 -0.078 0.000 1.157 171 D CA -0.069 53.867 54.000 -0.106 0.000 0.828 171 D CB 0.328 41.059 40.800 -0.115 0.000 0.974 171 D HN 0.209 nan 8.370 nan 0.000 0.498 172 K N 0.132 120.494 120.400 -0.063 0.000 2.361 172 K HA 0.250 4.578 4.320 0.014 0.000 0.196 172 K C 1.519 178.096 176.600 -0.038 0.000 1.039 172 K CA 0.850 57.086 56.287 -0.085 0.000 1.001 172 K CB 0.012 32.441 32.500 -0.119 0.000 0.795 172 K HN 0.230 nan 8.250 nan 0.000 0.495 173 G N 1.025 109.816 108.800 -0.015 0.000 2.179 173 G HA2 -0.328 3.640 3.960 0.014 0.000 0.260 173 G HA3 -0.328 3.640 3.960 0.014 0.000 0.260 173 G C -0.230 174.679 174.900 0.015 0.000 0.977 173 G CA 1.010 46.109 45.100 -0.002 0.000 0.641 173 G HN 0.418 nan 8.290 nan 0.000 0.533 174 K N -0.257 120.162 120.400 0.031 0.000 2.548 174 K HA 0.595 4.923 4.320 0.014 0.000 0.282 174 K C -0.095 176.559 176.600 0.089 0.000 1.006 174 K CA -0.788 55.531 56.287 0.052 0.000 0.892 174 K CB 1.086 33.614 32.500 0.047 0.000 1.499 174 K HN 0.344 nan 8.250 nan 0.000 0.433 175 E N 0.969 121.232 120.200 0.105 0.000 2.413 175 E HA 0.187 4.545 4.350 0.014 0.000 0.263 175 E C -0.863 175.853 176.600 0.193 0.000 1.015 175 E CA -0.768 55.720 56.400 0.145 0.000 0.916 175 E CB 0.981 30.766 29.700 0.142 0.000 0.947 175 E HN 0.250 nan 8.360 nan 0.000 0.440 176 V N 4.309 124.368 119.914 0.242 0.000 2.409 176 V HA 0.131 4.259 4.120 0.014 0.000 0.291 176 V C -0.411 175.864 176.094 0.301 0.000 1.020 176 V CA -0.940 61.544 62.300 0.308 0.000 0.848 176 V CB 1.248 33.307 31.823 0.393 0.000 0.990 176 V HN 0.643 nan 8.190 nan 0.000 0.430 177 L N 7.925 129.340 121.223 0.319 0.000 2.315 177 L HA 0.510 4.858 4.340 0.014 0.000 0.283 177 L C -0.365 176.703 176.870 0.329 0.000 1.089 177 L CA 0.657 55.704 54.840 0.344 0.000 0.833 177 L CB 0.996 43.237 42.059 0.304 0.000 1.170 177 L HN 0.424 nan 8.230 nan 0.000 0.442 178 V N 6.718 126.845 119.914 0.356 0.000 2.448 178 V HA 0.510 4.638 4.120 0.014 0.000 0.295 178 V C -0.215 176.176 176.094 0.494 0.000 1.025 178 V CA -0.539 61.968 62.300 0.345 0.000 0.859 178 V CB 1.581 33.620 31.823 0.360 0.000 0.988 178 V HN 0.617 nan 8.190 nan 0.000 0.431 179 L N 4.833 126.296 121.223 0.400 0.000 2.342 179 L HA 0.842 5.191 4.340 0.014 0.000 0.271 179 L C -0.571 176.538 176.870 0.397 0.000 1.008 179 L CA -0.078 54.944 54.840 0.304 0.000 0.818 179 L CB 1.814 43.951 42.059 0.131 0.000 1.296 179 L HN 0.868 nan 8.230 nan 0.000 0.427 180 W N 0.482 121.854 121.300 0.120 0.000 3.018 180 W HA 0.899 5.566 4.660 0.012 0.000 0.352 180 W C -0.731 175.803 176.519 0.025 0.000 1.230 180 W CA -1.227 56.153 57.345 0.057 0.000 1.162 180 W CB 1.195 30.735 29.460 0.133 0.000 1.483 180 W HN 0.650 nan 8.180 nan 0.000 0.584 181 G N 1.347 110.210 108.800 0.106 0.000 2.519 181 G HA2 0.716 4.685 3.960 0.014 0.000 0.307 181 G HA3 0.716 4.685 3.960 0.014 0.000 0.307 181 G C -1.957 172.894 174.900 -0.083 0.000 1.266 181 G CA -1.041 43.978 45.100 -0.134 0.000 0.970 181 G HN 0.467 nan 8.290 nan 0.000 0.481 182 I N 1.629 122.095 120.570 -0.172 0.000 2.389 182 I HA 0.269 4.447 4.170 0.014 0.000 0.288 182 I C -0.280 175.688 176.117 -0.249 0.000 0.999 182 I CA -0.700 60.470 61.300 -0.217 0.000 1.129 182 I CB 1.476 39.329 38.000 -0.245 0.000 1.288 182 I HN 0.562 nan 8.210 nan 0.000 0.444 183 H N 6.641 125.485 119.070 -0.378 0.000 2.527 183 H HA 0.315 4.880 4.556 0.016 0.000 0.321 183 H C -0.924 174.244 175.328 -0.266 0.000 1.087 183 H CA -0.384 55.488 56.048 -0.294 0.000 1.337 183 H CB 0.878 30.504 29.762 -0.226 0.000 1.440 183 H HN 0.499 nan 8.280 nan 0.000 0.490 184 H N 6.485 125.255 119.070 -0.499 0.000 2.673 184 H HA 0.217 4.780 4.556 0.011 0.000 0.293 184 H C -2.392 172.644 175.328 -0.487 0.000 1.065 184 H CA -1.740 54.105 56.048 -0.338 0.000 1.236 184 H CB 1.510 31.203 29.762 -0.116 0.000 1.389 184 H HN 0.526 nan 8.280 nan 0.000 0.481 185 P HA -0.025 nan 4.420 nan 0.000 0.274 185 P C 1.011 178.355 177.300 0.074 0.000 1.246 185 P CA -0.128 62.949 63.100 -0.039 0.000 0.795 185 P CB 1.034 32.816 31.700 0.135 0.000 1.006 186 S N -0.652 115.127 115.700 0.131 0.000 2.377 186 S HA 0.014 4.492 4.470 0.014 0.000 0.223 186 S C 0.831 175.479 174.600 0.081 0.000 1.030 186 S CA 1.242 59.506 58.200 0.106 0.000 0.970 186 S CB -1.030 62.240 63.200 0.117 0.000 0.830 186 S HN 0.674 nan 8.310 nan 0.000 0.473 187 T N -2.521 112.082 114.554 0.082 0.000 2.865 187 T HA 0.591 4.949 4.350 0.014 0.000 0.294 187 T C 0.684 175.422 174.700 0.064 0.000 1.119 187 T CA -0.232 61.905 62.100 0.063 0.000 1.007 187 T CB 1.381 70.280 68.868 0.052 0.000 1.225 187 T HN -0.071 nan 8.240 nan 0.000 0.515 188 S N 0.286 116.017 115.700 0.051 0.000 2.383 188 S HA -0.065 4.413 4.470 0.014 0.000 0.229 188 S C 2.416 177.041 174.600 0.042 0.000 1.030 188 S CA 1.396 59.624 58.200 0.048 0.000 1.002 188 S CB -0.951 62.272 63.200 0.038 0.000 0.829 188 S HN 0.907 nan 8.310 nan 0.000 0.467 189 A N 1.334 124.174 122.820 0.033 0.000 1.933 189 A HA -0.169 4.159 4.320 0.014 0.000 0.218 189 A C 1.903 179.497 177.584 0.015 0.000 1.175 189 A CA 1.911 53.960 52.037 0.020 0.000 0.628 189 A CB -0.725 18.285 19.000 0.016 0.000 0.814 189 A HN 0.471 nan 8.150 nan 0.000 0.444 190 D N -1.032 119.390 120.400 0.037 0.000 2.097 190 D HA -0.189 4.459 4.640 0.014 0.000 0.197 190 D C 2.108 178.426 176.300 0.030 0.000 0.984 190 D CA 1.649 55.675 54.000 0.045 0.000 0.826 190 D CB -0.198 40.666 40.800 0.107 0.000 0.973 190 D HN 0.429 nan 8.370 nan 0.000 0.460 191 Q N 0.347 120.197 119.800 0.083 0.000 2.077 191 Q HA -0.218 4.130 4.340 0.014 0.000 0.206 191 Q C 2.140 178.181 176.000 0.069 0.000 0.989 191 Q CA 1.961 57.849 55.803 0.143 0.000 0.853 191 Q CB -0.302 28.525 28.738 0.147 0.000 0.907 191 Q HN 0.413 nan 8.270 nan 0.000 0.418 192 Q N -0.819 119.001 119.800 0.033 0.000 2.123 192 Q HA -0.070 4.279 4.340 0.014 0.000 0.199 192 Q C 2.219 178.195 176.000 -0.040 0.000 0.966 192 Q CA 1.186 56.998 55.803 0.014 0.000 0.845 192 Q CB -0.153 28.596 28.738 0.019 0.000 0.907 192 Q HN 0.414 nan 8.270 nan 0.000 0.439 193 S N 0.407 116.064 115.700 -0.071 0.000 2.370 193 S HA -0.119 4.359 4.470 0.014 0.000 0.226 193 S C 1.802 176.274 174.600 -0.214 0.000 1.033 193 S CA 1.009 59.140 58.200 -0.115 0.000 1.011 193 S CB -0.059 63.079 63.200 -0.103 0.000 0.852 193 S HN 0.293 nan 8.310 nan 0.000 0.457 194 L N -1.247 119.757 121.223 -0.366 0.000 2.127 194 L HA 0.101 4.449 4.340 0.014 0.000 0.203 194 L C 1.550 178.063 176.870 -0.594 0.000 1.080 194 L CA 0.947 55.362 54.840 -0.708 0.000 0.768 194 L CB -0.243 41.052 42.059 -1.273 0.000 0.924 194 L HN 0.379 nan 8.230 nan 0.000 0.444 195 Y N -2.281 118.025 120.300 0.010 0.000 2.471 195 Y HA 0.191 4.747 4.550 0.010 0.000 0.249 195 Y C 1.573 177.480 175.900 0.012 0.000 1.116 195 Y CA -0.232 57.861 58.100 -0.011 0.000 1.240 195 Y CB 0.301 38.623 38.460 -0.229 0.000 1.251 195 Y HN 0.031 nan 8.280 nan 0.000 0.527 196 Q N 0.160 120.022 119.800 0.103 0.000 2.234 196 Q HA -0.260 4.088 4.340 0.014 0.000 0.178 196 Q C -0.544 175.499 176.000 0.072 0.000 2.907 196 Q CA 1.966 57.816 55.803 0.080 0.000 0.208 196 Q CB -1.506 27.293 28.738 0.102 0.000 0.209 196 Q HN 0.428 nan 8.270 nan 0.000 0.389 197 N N 0.369 119.112 118.700 0.071 0.000 2.454 197 N HA 0.286 5.034 4.740 0.014 0.000 0.260 197 N C 0.627 176.161 175.510 0.041 0.000 1.218 197 N CA 0.891 53.964 53.050 0.039 0.000 0.904 197 N CB 0.729 39.210 38.487 -0.010 0.000 1.065 197 N HN 0.533 nan 8.380 nan 0.000 0.462 198 A N 1.288 124.131 122.820 0.039 0.000 2.014 198 A HA -0.072 4.256 4.320 0.014 0.000 0.218 198 A C 0.655 178.263 177.584 0.040 0.000 1.163 198 A CA 1.235 53.297 52.037 0.042 0.000 0.652 198 A CB 0.060 19.082 19.000 0.036 0.000 0.808 198 A HN 0.666 nan 8.150 nan 0.000 0.449 199 D N -3.241 117.177 120.400 0.029 0.000 2.552 199 D HA 0.730 5.378 4.640 0.014 0.000 0.239 199 D C -0.865 175.433 176.300 -0.002 0.000 1.139 199 D CA 0.458 54.472 54.000 0.024 0.000 0.914 199 D CB 1.996 42.819 40.800 0.039 0.000 1.461 199 D HN 0.362 nan 8.370 nan 0.000 0.462 200 A N 0.447 123.258 122.820 -0.015 0.000 2.599 200 A HA 0.697 5.026 4.320 0.014 0.000 0.290 200 A C -1.972 175.630 177.584 0.031 0.000 1.101 200 A CA -0.756 51.238 52.037 -0.072 0.000 0.674 200 A CB 1.097 19.933 19.000 -0.272 0.000 1.277 200 A HN 0.619 nan 8.150 nan 0.000 0.419 201 Y N -1.522 118.745 120.300 -0.054 0.000 2.581 201 Y HA 0.828 5.384 4.550 0.011 0.000 0.345 201 Y C -1.285 174.631 175.900 0.026 0.000 1.036 201 Y CA -1.458 56.645 58.100 0.005 0.000 1.042 201 Y CB 1.321 39.801 38.460 0.034 0.000 1.289 201 Y HN 0.557 nan 8.280 nan 0.000 0.471 202 V N 3.307 123.322 119.914 0.168 0.000 2.656 202 V HA 0.461 4.589 4.120 0.014 0.000 0.307 202 V C -1.377 175.018 176.094 0.502 0.000 1.051 202 V CA -0.750 61.641 62.300 0.150 0.000 0.893 202 V CB 1.734 33.605 31.823 0.080 0.000 0.999 202 V HN 0.763 nan 8.190 nan 0.000 0.426 203 F N 4.835 124.946 119.950 0.269 0.000 2.482 203 F HA 0.822 5.356 4.527 0.012 0.000 0.331 203 F C -0.759 175.058 175.800 0.028 0.000 1.115 203 F CA -0.604 57.517 58.000 0.202 0.000 0.955 203 F CB 1.789 40.914 39.000 0.208 0.000 1.136 203 F HN 0.262 nan 8.300 nan 0.000 0.452 204 V N 5.017 124.380 119.914 -0.919 0.000 2.487 204 V HA 0.852 4.980 4.120 0.014 0.000 0.298 204 V C -0.087 175.267 176.094 -1.232 0.000 1.028 204 V CA -0.540 61.108 62.300 -1.086 0.000 0.860 204 V CB 1.293 32.508 31.823 -1.012 0.000 0.991 204 V HN 1.055 nan 8.190 nan 0.000 0.427 205 G N 2.413 110.647 108.800 -0.943 0.000 2.701 205 G HA2 0.744 4.712 3.960 0.014 0.000 0.300 205 G HA3 0.744 4.712 3.960 0.014 0.000 0.300 205 G C -0.688 174.138 174.900 -0.123 0.000 1.410 205 G CA 0.069 44.922 45.100 -0.411 0.000 1.014 205 G HN 0.961 nan 8.290 nan 0.000 0.509 206 S N -0.277 115.426 115.700 0.004 0.000 2.911 206 S HA 0.626 5.105 4.470 0.014 0.000 0.319 206 S C 1.071 175.714 174.600 0.072 0.000 1.154 206 S CA 0.061 58.289 58.200 0.046 0.000 0.857 206 S CB 1.271 64.506 63.200 0.057 0.000 1.279 206 S HN 0.448 nan 8.310 nan 0.000 0.593 207 S N 0.147 115.889 115.700 0.070 0.000 2.481 207 S HA 0.123 4.602 4.470 0.014 0.000 0.231 207 S C 1.539 176.178 174.600 0.065 0.000 0.996 207 S CA 0.471 58.708 58.200 0.061 0.000 0.942 207 S CB -0.358 62.873 63.200 0.052 0.000 0.768 207 S HN 0.558 nan 8.310 nan 0.000 0.520 208 R N -1.135 119.419 120.500 0.090 0.000 2.307 208 R HA 0.278 4.626 4.340 0.014 0.000 0.200 208 R C -0.511 175.867 176.300 0.130 0.000 0.893 208 R CA 0.141 56.300 56.100 0.099 0.000 1.042 208 R CB 0.531 30.898 30.300 0.112 0.000 1.059 208 R HN 0.377 nan 8.270 nan 0.000 0.530 209 Y N 0.798 121.088 120.300 -0.017 0.000 2.442 209 Y HA 0.318 4.876 4.550 0.013 0.000 0.344 209 Y C -1.247 174.594 175.900 -0.099 0.000 0.976 209 Y CA -0.821 57.253 58.100 -0.043 0.000 1.040 209 Y CB 1.988 40.435 38.460 -0.022 0.000 1.228 209 Y HN -0.070 nan 8.280 nan 0.000 0.451 210 S N 5.302 120.741 115.700 -0.436 0.000 2.626 210 S HA 0.571 5.050 4.470 0.014 0.000 0.275 210 S C -1.629 172.681 174.600 -0.483 0.000 1.175 210 S CA -1.040 56.956 58.200 -0.340 0.000 0.982 210 S CB 1.665 64.847 63.200 -0.030 0.000 1.093 210 S HN 0.726 nan 8.310 nan 0.000 0.472 211 K N 1.471 121.570 120.400 -0.502 0.000 2.525 211 K HA 0.459 4.787 4.320 0.014 0.000 0.254 211 K C -1.669 174.659 176.600 -0.454 0.000 0.934 211 K CA -0.577 55.383 56.287 -0.544 0.000 0.802 211 K CB 2.001 34.023 32.500 -0.797 0.000 1.295 211 K HN 0.711 nan 8.250 nan 0.000 0.433 212 K N 3.933 124.144 120.400 -0.315 0.000 2.185 212 K HA 0.362 4.690 4.320 0.014 0.000 0.269 212 K C -1.442 174.973 176.600 -0.309 0.000 0.987 212 K CA -0.480 55.752 56.287 -0.091 0.000 0.865 212 K CB 0.564 33.086 32.500 0.037 0.000 1.090 212 K HN 0.325 nan 8.250 nan 0.000 0.450 213 F N 2.818 122.826 119.950 0.098 0.000 2.469 213 F HA 0.452 4.986 4.527 0.011 0.000 0.332 213 F C 0.159 176.006 175.800 0.079 0.000 1.103 213 F CA -0.781 57.255 58.000 0.059 0.000 0.979 213 F CB 1.783 40.788 39.000 0.008 0.000 1.137 213 F HN 0.190 nan 8.300 nan 0.000 0.463 214 K N 3.823 124.370 120.400 0.244 0.000 2.426 214 K HA 0.416 4.744 4.320 0.014 0.000 0.254 214 K C -2.707 173.979 176.600 0.144 0.000 0.936 214 K CA -1.873 54.510 56.287 0.160 0.000 0.801 214 K CB 2.199 34.774 32.500 0.126 0.000 1.139 214 K HN 0.290 nan 8.250 nan 0.000 0.424 215 P HA 0.056 nan 4.420 nan 0.000 0.275 215 P C -0.993 176.431 177.300 0.206 0.000 1.228 215 P CA -0.207 62.885 63.100 -0.014 0.000 0.786 215 P CB 0.811 32.411 31.700 -0.166 0.000 0.927 216 E N 2.127 122.589 120.200 0.436 0.000 2.109 216 E HA 0.303 4.661 4.350 0.014 0.000 0.278 216 E C -0.524 176.174 176.600 0.164 0.000 0.954 216 E CA -0.682 55.844 56.400 0.210 0.000 0.779 216 E CB 0.369 30.137 29.700 0.114 0.000 1.093 216 E HN 0.362 nan 8.360 nan 0.000 0.401 217 I N 4.067 124.697 120.570 0.101 0.000 2.379 217 I HA 0.391 4.569 4.170 0.014 0.000 0.290 217 I C -0.008 176.148 176.117 0.065 0.000 1.063 217 I CA 0.064 61.411 61.300 0.079 0.000 1.351 217 I CB 0.910 38.951 38.000 0.069 0.000 1.410 217 I HN 0.526 nan 8.210 nan 0.000 0.505 218 A N 6.715 129.572 122.820 0.062 0.000 2.594 218 A HA 0.618 4.946 4.320 0.014 0.000 0.296 218 A C -0.923 176.691 177.584 0.050 0.000 1.056 218 A CA -0.593 51.473 52.037 0.048 0.000 0.693 218 A CB 0.891 19.912 19.000 0.035 0.000 1.278 218 A HN 0.561 nan 8.150 nan 0.000 0.408 219 I N 2.243 122.839 120.570 0.043 0.000 2.347 219 I HA 0.275 4.453 4.170 0.014 0.000 0.294 219 I C 0.526 176.664 176.117 0.034 0.000 1.090 219 I CA -0.121 61.205 61.300 0.044 0.000 1.314 219 I CB 0.512 38.535 38.000 0.039 0.000 1.423 219 I HN 0.581 nan 8.210 nan 0.000 0.503 220 R N 7.060 127.582 120.500 0.036 0.000 2.549 220 R HA 0.469 4.817 4.340 0.014 0.000 0.267 220 R C -2.381 173.931 176.300 0.019 0.000 1.045 220 R CA -1.553 54.561 56.100 0.023 0.000 1.115 220 R CB -0.017 30.296 30.300 0.021 0.000 1.121 220 R HN 0.248 nan 8.270 nan 0.000 0.543 221 P HA -0.016 nan 4.420 nan 0.000 0.267 221 P C -0.937 176.365 177.300 0.003 0.000 1.200 221 P CA -0.024 63.080 63.100 0.008 0.000 0.772 221 P CB 0.452 32.155 31.700 0.005 0.000 0.855 222 K N 1.814 122.215 120.400 0.003 0.000 2.402 222 K HA 0.219 4.547 4.320 0.014 0.000 0.285 222 K C -0.895 175.695 176.600 -0.015 0.000 1.054 222 K CA 0.036 56.321 56.287 -0.004 0.000 1.001 222 K CB -0.048 32.454 32.500 0.003 0.000 0.946 222 K HN 0.180 nan 8.250 nan 0.000 0.473 223 V N 5.737 125.629 119.914 -0.036 0.000 2.444 223 V HA 0.272 4.400 4.120 0.014 0.000 0.294 223 V C 0.013 176.068 176.094 -0.065 0.000 1.022 223 V CA -0.890 61.383 62.300 -0.045 0.000 0.850 223 V CB 1.446 33.239 31.823 -0.049 0.000 0.992 223 V HN 0.910 nan 8.190 nan 0.000 0.426 224 R N 2.939 123.416 120.500 -0.038 0.000 3.405 224 R HA -0.245 4.103 4.340 0.014 0.000 0.258 224 R C 0.521 176.806 176.300 -0.024 0.000 1.030 224 R CA 0.884 56.967 56.100 -0.028 0.000 0.691 224 R CB -1.318 28.964 30.300 -0.031 0.000 1.093 224 R HN 0.988 nan 8.270 nan 0.000 0.448 225 D N -1.498 118.893 120.400 -0.015 0.000 3.028 225 D HA -0.158 4.490 4.640 0.014 0.000 0.207 225 D C -0.756 175.546 176.300 0.004 0.000 1.100 225 D CA 1.795 55.797 54.000 0.002 0.000 0.995 225 D CB -0.116 40.696 40.800 0.018 0.000 1.108 225 D HN 0.392 nan 8.370 nan 0.000 0.421 226 Q N 0.020 119.794 119.800 -0.042 0.000 2.307 226 Q HA 0.402 4.750 4.340 0.014 0.000 0.262 226 Q C 0.626 176.615 176.000 -0.019 0.000 0.961 226 Q CA -0.165 55.606 55.803 -0.054 0.000 0.882 226 Q CB 1.446 29.993 28.738 -0.319 0.000 1.264 226 Q HN 0.376 nan 8.270 nan 0.000 0.446 227 E N 0.880 121.117 120.200 0.062 0.000 2.476 227 E HA 0.156 4.514 4.350 0.014 0.000 0.199 227 E C 0.645 177.314 176.600 0.115 0.000 1.021 227 E CA -0.062 56.379 56.400 0.069 0.000 0.907 227 E CB 0.797 30.539 29.700 0.070 0.000 0.974 227 E HN 0.651 nan 8.360 nan 0.000 0.489 228 G N 0.638 109.568 108.800 0.216 0.000 2.535 228 G HA2 0.445 4.413 3.960 0.014 0.000 0.303 228 G HA3 0.445 4.413 3.960 0.014 0.000 0.303 228 G C -0.148 174.941 174.900 0.314 0.000 1.237 228 G CA -0.491 44.794 45.100 0.307 0.000 0.986 228 G HN -0.112 nan 8.290 nan 0.000 0.494 229 R N -0.858 119.850 120.500 0.347 0.000 2.771 229 R HA 0.500 4.848 4.340 0.014 0.000 0.274 229 R C -0.955 175.588 176.300 0.405 0.000 0.987 229 R CA -0.777 55.537 56.100 0.357 0.000 0.908 229 R CB 2.061 32.434 30.300 0.121 0.000 1.213 229 R HN 0.506 nan 8.270 nan 0.000 0.468 230 M N 1.718 121.491 119.600 0.289 0.000 2.253 230 M HA 0.377 4.866 4.480 0.014 0.000 0.314 230 M C -0.791 175.248 176.300 -0.436 0.000 1.019 230 M CA -0.833 54.391 55.300 -0.126 0.000 0.932 230 M CB 2.022 34.384 32.600 -0.398 0.000 1.606 230 M HN 0.300 nan 8.290 nan 0.000 0.430 231 N N 1.926 120.402 118.700 -0.374 0.000 2.487 231 N HA 0.470 5.218 4.740 0.014 0.000 0.292 231 N C -1.728 173.200 175.510 -0.971 0.000 1.108 231 N CA -0.052 52.666 53.050 -0.554 0.000 0.956 231 N CB 0.912 39.253 38.487 -0.243 0.000 1.176 231 N HN 0.358 nan 8.380 nan 0.000 0.484 232 Y N 1.005 120.839 120.300 -0.776 0.000 2.393 232 Y HA 0.471 5.031 4.550 0.016 0.000 0.341 232 Y C -0.572 174.631 175.900 -1.162 0.000 0.988 232 Y CA -0.645 56.880 58.100 -0.958 0.000 1.078 232 Y CB 1.005 38.715 38.460 -1.251 0.000 1.203 232 Y HN 0.409 nan 8.280 nan 0.000 0.453 233 Y N 1.709 121.552 120.300 -0.762 0.000 2.576 233 Y HA 0.571 5.129 4.550 0.012 0.000 0.346 233 Y C -0.729 174.608 175.900 -0.938 0.000 1.018 233 Y CA -1.685 55.888 58.100 -0.879 0.000 1.050 233 Y CB 2.199 39.887 38.460 -1.287 0.000 1.280 233 Y HN 0.681 nan 8.280 nan 0.000 0.474 234 W N -0.110 120.837 121.300 -0.589 0.000 3.137 234 W HA 0.737 5.405 4.660 0.014 0.000 0.324 234 W C -2.042 174.439 176.519 -0.063 0.000 1.253 234 W CA -1.021 56.163 57.345 -0.268 0.000 1.183 234 W CB 1.529 30.996 29.460 0.011 0.000 1.424 234 W HN 0.614 nan 8.180 nan 0.000 0.566 235 T N 1.246 115.958 114.554 0.264 0.000 2.843 235 T HA 0.643 5.001 4.350 0.014 0.000 0.302 235 T C -1.618 173.291 174.700 0.349 0.000 1.232 235 T CA -0.618 61.526 62.100 0.073 0.000 1.009 235 T CB 1.568 70.341 68.868 -0.160 0.000 1.254 235 T HN 0.438 nan 8.240 nan 0.000 0.504 236 L N 2.830 124.225 121.223 0.286 0.000 2.282 236 L HA 0.664 5.012 4.340 0.014 0.000 0.288 236 L C -0.476 176.520 176.870 0.210 0.000 1.033 236 L CA -1.024 53.991 54.840 0.292 0.000 0.807 236 L CB 1.828 44.068 42.059 0.302 0.000 1.209 236 L HN 0.348 nan 8.230 nan 0.000 0.423 237 V N 2.992 123.037 119.914 0.217 0.000 2.370 237 V HA 0.210 4.339 4.120 0.014 0.000 0.279 237 V C 0.316 176.511 176.094 0.168 0.000 1.029 237 V CA -0.736 61.677 62.300 0.189 0.000 0.870 237 V CB 1.270 33.233 31.823 0.233 0.000 0.984 237 V HN 0.715 nan 8.190 nan 0.000 0.451 238 E N 5.757 126.033 120.200 0.128 0.000 2.404 238 E HA 0.171 4.529 4.350 0.014 0.000 0.261 238 E C -2.370 174.281 176.600 0.085 0.000 1.074 238 E CA -1.524 54.936 56.400 0.100 0.000 0.917 238 E CB 0.431 30.178 29.700 0.079 0.000 0.965 238 E HN 0.469 nan 8.360 nan 0.000 0.433 239 P HA -0.066 nan 4.420 nan 0.000 0.262 239 P C 0.506 177.819 177.300 0.022 0.000 1.182 239 P CA 1.125 64.249 63.100 0.040 0.000 0.761 239 P CB 0.440 32.159 31.700 0.031 0.000 0.795 240 G N 1.835 110.633 108.800 -0.003 0.000 2.225 240 G HA2 -0.244 3.724 3.960 0.014 0.000 0.254 240 G HA3 -0.244 3.724 3.960 0.014 0.000 0.254 240 G C 0.292 175.186 174.900 -0.011 0.000 0.988 240 G CA 0.229 45.319 45.100 -0.016 0.000 0.625 240 G HN 0.612 nan 8.290 nan 0.000 0.527 241 D N 0.460 120.868 120.400 0.013 0.000 2.354 241 D HA 0.573 5.221 4.640 0.014 0.000 0.247 241 D C 0.296 176.607 176.300 0.017 0.000 1.138 241 D CA -0.159 53.858 54.000 0.027 0.000 0.958 241 D CB 0.748 41.582 40.800 0.057 0.000 1.144 241 D HN 0.326 nan 8.370 nan 0.000 0.458 242 K N 2.237 122.657 120.400 0.033 0.000 2.292 242 K HA 0.500 4.828 4.320 0.014 0.000 0.257 242 K C -1.052 175.597 176.600 0.081 0.000 0.940 242 K CA -0.770 55.544 56.287 0.044 0.000 0.811 242 K CB 1.110 33.632 32.500 0.036 0.000 1.120 242 K HN 0.484 nan 8.250 nan 0.000 0.428 243 I N 3.023 123.674 120.570 0.135 0.000 2.404 243 I HA 0.338 4.516 4.170 0.014 0.000 0.293 243 I C -1.156 175.027 176.117 0.110 0.000 0.992 243 I CA -0.274 61.072 61.300 0.077 0.000 1.149 243 I CB 1.923 39.975 38.000 0.087 0.000 1.315 243 I HN 0.608 nan 8.210 nan 0.000 0.446 244 T N 7.209 121.732 114.554 -0.051 0.000 2.824 244 T HA 0.518 4.876 4.350 0.014 0.000 0.282 244 T C -0.913 173.658 174.700 -0.215 0.000 0.993 244 T CA -0.168 61.956 62.100 0.040 0.000 0.967 244 T CB 0.802 69.759 68.868 0.148 0.000 0.960 244 T HN 0.229 nan 8.240 nan 0.000 0.441 245 F N 2.094 122.073 119.950 0.048 0.000 2.444 245 F HA 0.470 5.004 4.527 0.012 0.000 0.342 245 F C 0.800 176.634 175.800 0.057 0.000 1.121 245 F CA -0.809 57.174 58.000 -0.029 0.000 0.997 245 F CB 1.556 40.512 39.000 -0.073 0.000 1.130 245 F HN 0.425 nan 8.300 nan 0.000 0.454 246 E N 2.330 122.687 120.200 0.262 0.000 2.266 246 E HA 0.846 5.205 4.350 0.014 0.000 0.268 246 E C -1.249 175.373 176.600 0.038 0.000 0.879 246 E CA -1.237 55.287 56.400 0.207 0.000 0.762 246 E CB 2.639 32.534 29.700 0.325 0.000 1.199 246 E HN 0.630 nan 8.360 nan 0.000 0.422 247 A N 0.562 123.315 122.820 -0.112 0.000 2.589 247 A HA 0.500 4.829 4.320 0.014 0.000 0.296 247 A C -0.086 177.344 177.584 -0.257 0.000 1.062 247 A CA -0.666 51.181 52.037 -0.316 0.000 0.686 247 A CB 1.452 20.345 19.000 -0.178 0.000 1.282 247 A HN 0.618 nan 8.150 nan 0.000 0.404 248 T N -1.629 112.641 114.554 -0.474 0.000 3.129 248 T HA 0.584 4.942 4.350 0.014 0.000 0.267 248 T C 0.698 174.957 174.700 -0.735 0.000 1.018 248 T CA 0.595 62.513 62.100 -0.304 0.000 0.903 248 T CB -0.100 68.639 68.868 -0.215 0.000 1.067 248 T HN 2.444 nan 8.240 nan 0.000 0.549 249 G N 0.930 109.169 108.800 -0.934 0.000 2.352 249 G HA2 0.344 4.312 3.960 0.014 0.000 0.302 249 G HA3 0.344 4.312 3.960 0.014 0.000 0.302 249 G C -0.715 173.592 174.900 -0.989 0.000 1.370 249 G CA -0.352 43.943 45.100 -1.341 0.000 0.918 249 G HN 0.111 nan 8.290 nan 0.000 0.610 250 N N -2.591 115.180 118.700 -1.549 0.000 2.800 250 N HA -0.180 4.568 4.740 0.014 0.000 0.250 250 N C -0.110 175.166 175.510 -0.390 0.000 1.078 250 N CA 1.314 53.822 53.050 -0.902 0.000 0.804 250 N CB -0.946 37.179 38.487 -0.604 0.000 1.135 250 N HN 1.042 nan 8.380 nan 0.000 0.565 251 L N 0.402 121.449 121.223 -0.292 0.000 2.282 251 L HA 0.579 4.927 4.340 0.014 0.000 0.288 251 L C -0.558 176.245 176.870 -0.111 0.000 1.033 251 L CA -0.896 53.843 54.840 -0.168 0.000 0.807 251 L CB 1.583 43.546 42.059 -0.161 0.000 1.209 251 L HN -0.067 nan 8.230 nan 0.000 0.423 252 V N 6.577 126.436 119.914 -0.092 0.000 2.304 252 V HA 0.304 4.432 4.120 0.014 0.000 0.269 252 V C 0.254 176.345 176.094 -0.005 0.000 1.036 252 V CA -0.564 61.706 62.300 -0.049 0.000 0.840 252 V CB 1.107 32.901 31.823 -0.049 0.000 1.036 252 V HN 0.618 nan 8.190 nan 0.000 0.466 253 V N 8.384 128.229 119.914 -0.116 0.000 2.732 253 V HA 0.403 4.531 4.120 0.014 0.000 0.297 253 V C -1.974 174.096 176.094 -0.041 0.000 1.060 253 V CA -1.982 60.193 62.300 -0.209 0.000 1.038 253 V CB 2.176 33.733 31.823 -0.444 0.000 1.003 253 V HN 0.690 nan 8.190 nan 0.000 0.481 254 P HA 0.169 nan 4.420 nan 0.000 0.266 254 P C -0.160 177.177 177.300 0.061 0.000 1.195 254 P CA 0.290 63.397 63.100 0.010 0.000 0.768 254 P CB 0.537 32.194 31.700 -0.071 0.000 0.838 255 R N 2.265 122.735 120.500 -0.050 0.000 2.119 255 R HA 0.135 4.483 4.340 0.014 0.000 0.202 255 R C -0.114 175.852 176.300 -0.557 0.000 1.114 255 R CA 0.481 56.458 56.100 -0.205 0.000 1.089 255 R CB 0.207 30.397 30.300 -0.184 0.000 1.000 255 R HN 0.373 nan 8.270 nan 0.000 0.487 256 Y N 0.063 120.173 120.300 -0.316 0.000 2.409 256 Y HA 0.633 5.191 4.550 0.014 0.000 0.339 256 Y C 0.115 175.497 175.900 -0.864 0.000 1.033 256 Y CA -0.670 57.069 58.100 -0.601 0.000 1.094 256 Y CB 2.078 40.226 38.460 -0.521 0.000 1.210 256 Y HN 0.183 nan 8.280 nan 0.000 0.456 257 A N 2.147 124.295 122.820 -1.119 0.000 2.389 257 A HA 0.918 5.246 4.320 0.014 0.000 0.293 257 A C -1.945 174.905 177.584 -1.222 0.000 1.186 257 A CA -0.702 50.683 52.037 -1.087 0.000 0.828 257 A CB 0.971 19.449 19.000 -0.870 0.000 1.369 257 A HN 0.547 nan 8.150 nan 0.000 0.446 258 F N -0.011 119.912 119.950 -0.045 0.000 2.659 258 F HA 0.576 5.111 4.527 0.013 0.000 0.342 258 F C 0.587 176.546 175.800 0.264 0.000 1.168 258 F CA -0.482 57.600 58.000 0.137 0.000 1.003 258 F CB 1.596 40.629 39.000 0.056 0.000 1.267 258 F HN 0.664 nan 8.300 nan 0.000 0.463 259 A N 6.205 129.314 122.820 0.481 0.000 2.454 259 A HA 0.744 5.072 4.320 0.014 0.000 0.260 259 A C -0.117 177.602 177.584 0.226 0.000 1.106 259 A CA -0.147 52.069 52.037 0.298 0.000 0.780 259 A CB 0.101 19.189 19.000 0.147 0.000 1.044 259 A HN 0.869 nan 8.150 nan 0.000 0.498 260 M N 1.217 120.919 119.600 0.169 0.000 2.520 260 M HA 0.713 5.201 4.480 0.014 0.000 0.283 260 M C -1.092 175.239 176.300 0.051 0.000 1.237 260 M CA -0.505 54.857 55.300 0.103 0.000 0.885 260 M CB 2.022 34.689 32.600 0.111 0.000 1.727 260 M HN 0.538 nan 8.290 nan 0.000 0.468 261 E N 1.823 122.019 120.200 -0.007 0.000 2.218 261 E HA 0.435 4.793 4.350 0.014 0.000 0.263 261 E C -1.434 175.119 176.600 -0.078 0.000 0.879 261 E CA -0.680 55.706 56.400 -0.024 0.000 0.762 261 E CB 2.174 31.860 29.700 -0.024 0.000 1.166 261 E HN 0.721 nan 8.360 nan 0.000 0.415 262 R N 3.282 123.749 120.500 -0.055 0.000 2.531 262 R HA 0.234 4.582 4.340 0.014 0.000 0.273 262 R C -0.122 176.129 176.300 -0.081 0.000 1.070 262 R CA -0.461 55.589 56.100 -0.084 0.000 1.112 262 R CB 0.641 30.920 30.300 -0.035 0.000 1.049 262 R HN 0.529 nan 8.270 nan 0.000 0.508 263 N N 0.513 119.149 118.700 -0.106 0.000 2.408 263 N HA 0.147 4.895 4.740 0.014 0.000 0.260 263 N C -0.714 174.770 175.510 -0.043 0.000 1.242 263 N CA -0.097 52.906 53.050 -0.077 0.000 0.959 263 N CB 1.098 39.530 38.487 -0.092 0.000 1.201 263 N HN 0.640 nan 8.380 nan 0.000 0.511 264 A N -0.286 122.517 122.820 -0.030 0.000 2.440 264 A HA 0.537 4.865 4.320 0.014 0.000 0.251 264 A C 1.161 178.736 177.584 -0.016 0.000 1.089 264 A CA 0.692 52.719 52.037 -0.016 0.000 0.779 264 A CB -0.535 18.459 19.000 -0.011 0.000 1.022 264 A HN 0.864 nan 8.150 nan 0.000 0.492 265 G N 1.322 110.117 108.800 -0.009 0.000 2.848 265 G HA2 0.312 4.281 3.960 0.014 0.000 0.246 265 G HA3 0.312 4.281 3.960 0.014 0.000 0.246 265 G C 0.602 175.498 174.900 -0.006 0.000 1.374 265 G CA 0.135 45.230 45.100 -0.007 0.000 0.982 265 G HN 2.212 nan 8.290 nan 0.000 0.563 266 G N 0.000 108.824 108.800 0.040 0.000 5.446 266 G HA2 0.000 3.968 3.960 0.014 0.000 0.244 266 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 266 G CA 0.000 45.157 45.100 0.096 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925