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 2ooi_1_B DATA FIRST_RESID 73 DATA SEQUENCE NRINVFKTNG FSKSLGXXRM TSKVLVFKEM ATPPKSVQDE LQLNAXDTVY DATA SEQUENCE YLERLRFVDD DVLCIEYSYY HKEIVKYLND DIAKGSIFDY LESNMKLRIG DATA SEQUENCE FSDIFFNVDK LTSSEASLLQ LSTGEPCLRY HQTFYTMTGK PFDSSDIVFH DATA SEQUENCE YRHAQFYIPS K 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 73 N HA 0.000 nan 4.740 nan 0.000 0.220 73 N C 0.000 175.431 175.510 -0.132 0.000 1.280 73 N CA 0.000 52.984 53.050 -0.109 0.000 0.885 73 N CB 0.000 38.431 38.487 -0.093 0.000 1.341 74 R N 0.416 120.828 120.500 -0.148 0.000 2.979 74 R HA 0.447 4.787 4.340 0.002 0.000 0.245 74 R C -1.881 174.325 176.300 -0.158 0.000 1.104 74 R CA -0.280 55.721 56.100 -0.165 0.000 1.056 74 R CB 0.517 30.739 30.300 -0.129 0.000 1.265 74 R HN 0.067 nan 8.270 nan 0.000 0.470 75 I N 3.088 123.507 120.570 -0.252 0.000 2.315 75 I HA 0.304 4.475 4.170 0.002 0.000 0.291 75 I C 0.154 176.246 176.117 -0.041 0.000 1.006 75 I CA -0.385 60.768 61.300 -0.246 0.000 1.265 75 I CB 1.541 39.201 38.000 -0.566 0.000 1.387 75 I HN 0.502 nan 8.210 nan 0.000 0.475 76 N N 4.335 123.063 118.700 0.046 0.000 2.455 76 N HA 0.274 5.014 4.740 0.002 0.000 0.280 76 N C 0.557 176.152 175.510 0.141 0.000 1.055 76 N CA -0.447 52.691 53.050 0.147 0.000 0.961 76 N CB 1.354 39.953 38.487 0.187 0.000 1.121 76 N HN 0.406 nan 8.380 nan 0.000 0.476 77 V N 2.233 122.232 119.914 0.143 0.000 3.644 77 V HA 0.059 4.180 4.120 0.002 0.000 0.267 77 V C 2.005 178.194 176.094 0.159 0.000 1.277 77 V CA 0.643 63.059 62.300 0.195 0.000 1.096 77 V CB -1.159 30.777 31.823 0.188 0.000 0.828 77 V HN 0.697 nan 8.190 nan 0.000 0.446 78 F N 1.131 121.141 119.950 0.100 0.000 2.529 78 F HA 0.146 4.674 4.527 0.002 0.000 0.297 78 F C 1.295 177.140 175.800 0.075 0.000 1.114 78 F CA 1.546 59.580 58.000 0.056 0.000 1.467 78 F CB -0.499 38.517 39.000 0.027 0.000 1.096 78 F HN 0.390 nan 8.300 nan 0.000 0.586 79 K N 0.656 121.124 120.400 0.113 0.000 2.956 79 K HA 0.209 4.530 4.320 0.002 0.000 0.239 79 K C -0.219 176.469 176.600 0.146 0.000 1.253 79 K CA 0.057 56.419 56.287 0.124 0.000 0.963 79 K CB 0.335 32.915 32.500 0.134 0.000 1.297 79 K HN 0.103 nan 8.250 nan 0.000 0.566 80 T N 2.215 116.851 114.554 0.136 0.000 3.842 80 T HA 0.242 4.593 4.350 0.002 0.000 0.267 80 T C -0.556 174.236 174.700 0.153 0.000 1.173 80 T CA 0.100 62.296 62.100 0.160 0.000 1.142 80 T CB -0.415 68.553 68.868 0.168 0.000 1.191 80 T HN 0.506 nan 8.240 nan 0.000 0.895 81 N N 1.213 119.968 118.700 0.091 0.000 3.343 81 N HA 0.542 5.283 4.740 0.002 0.000 0.330 81 N C 0.070 175.385 175.510 -0.325 0.000 1.560 81 N CA -0.749 52.253 53.050 -0.079 0.000 0.752 81 N CB 1.112 39.621 38.487 0.036 0.000 1.863 81 N HN 0.520 nan 8.380 nan 0.000 0.636 82 G N -0.324 108.262 108.800 -0.356 0.000 2.504 82 G HA2 0.380 4.341 3.960 0.002 0.000 0.288 82 G HA3 0.380 4.341 3.960 0.002 0.000 0.288 82 G C 0.185 175.178 174.900 0.156 0.000 1.182 82 G CA -0.243 44.744 45.100 -0.188 0.000 0.894 82 G HN 0.303 nan 8.290 nan 0.000 0.521 83 F N 0.464 120.499 119.950 0.142 0.000 2.293 83 F HA -0.043 4.485 4.527 0.002 0.000 0.300 83 F C 2.931 178.788 175.800 0.096 0.000 1.086 83 F CA 0.854 58.924 58.000 0.116 0.000 1.375 83 F CB -0.870 38.203 39.000 0.122 0.000 1.045 83 F HN 0.331 nan 8.300 nan 0.000 0.516 84 S N -0.012 115.856 115.700 0.280 0.000 2.370 84 S HA -0.247 4.224 4.470 0.002 0.000 0.226 84 S C 2.050 176.740 174.600 0.150 0.000 1.033 84 S CA 1.517 59.826 58.200 0.183 0.000 1.011 84 S CB -0.346 62.943 63.200 0.148 0.000 0.852 84 S HN 0.401 nan 8.310 nan 0.000 0.457 85 K N 0.894 121.388 120.400 0.156 0.000 2.167 85 K HA 0.080 4.401 4.320 0.002 0.000 0.203 85 K C 2.380 179.057 176.600 0.127 0.000 1.052 85 K CA 0.924 57.286 56.287 0.125 0.000 0.956 85 K CB -0.207 32.362 32.500 0.115 0.000 0.735 85 K HN 0.222 nan 8.250 nan 0.000 0.451 86 S N -0.053 115.751 115.700 0.174 0.000 2.368 86 S HA -0.071 4.400 4.470 0.002 0.000 0.225 86 S C 1.457 176.117 174.600 0.101 0.000 1.030 86 S CA 1.229 59.528 58.200 0.165 0.000 0.999 86 S CB 0.057 63.411 63.200 0.256 0.000 0.844 86 S HN 0.202 nan 8.310 nan 0.000 0.459 87 L N -1.064 120.213 121.223 0.089 0.000 2.777 87 L HA 0.497 4.838 4.340 0.002 0.000 0.172 87 L C 1.265 178.160 176.870 0.041 0.000 1.179 87 L CA 0.965 55.828 54.840 0.039 0.000 0.859 87 L CB -1.104 40.954 42.059 -0.001 0.000 1.269 87 L HN 0.302 nan 8.230 nan 0.000 0.511 92 M N 2.647 122.283 119.600 0.060 0.000 2.217 92 M HA 0.201 4.682 4.480 0.002 0.000 0.352 92 M C 0.165 176.517 176.300 0.088 0.000 1.376 92 M CA 0.823 56.179 55.300 0.094 0.000 1.107 92 M CB 0.692 33.364 32.600 0.119 0.000 1.723 92 M HN 0.333 nan 8.290 nan 0.000 0.461 93 T N 0.153 114.781 114.554 0.124 0.000 2.901 93 T HA 0.824 5.175 4.350 0.002 0.000 0.293 93 T C -0.430 174.399 174.700 0.213 0.000 1.084 93 T CA -0.854 61.312 62.100 0.110 0.000 1.008 93 T CB 2.133 71.019 68.868 0.031 0.000 1.170 93 T HN 0.690 nan 8.240 nan 0.000 0.509 94 S N -0.034 115.763 115.700 0.163 0.000 2.556 94 S HA 0.661 5.132 4.470 0.002 0.000 0.271 94 S C -1.384 173.307 174.600 0.151 0.000 1.135 94 S CA -1.045 57.275 58.200 0.199 0.000 0.858 94 S CB 1.973 65.224 63.200 0.085 0.000 1.114 94 S HN 1.122 nan 8.310 nan 0.000 0.468 95 K N 2.232 122.750 120.400 0.196 0.000 2.307 95 K HA 0.608 4.929 4.320 0.002 0.000 0.263 95 K C -1.331 175.291 176.600 0.037 0.000 0.973 95 K CA -0.758 55.597 56.287 0.113 0.000 0.846 95 K CB 1.551 34.166 32.500 0.192 0.000 1.100 95 K HN 0.582 nan 8.250 nan 0.000 0.438 96 V N 7.035 126.946 119.914 -0.006 0.000 2.455 96 V HA 0.073 4.194 4.120 0.002 0.000 0.273 96 V C 1.102 177.186 176.094 -0.015 0.000 1.045 96 V CA -0.097 62.184 62.300 -0.031 0.000 0.976 96 V CB 0.896 32.687 31.823 -0.054 0.000 0.993 96 V HN 0.865 nan 8.190 nan 0.000 0.475 97 L N 5.037 126.243 121.223 -0.029 0.000 2.316 97 L HA 0.286 4.627 4.340 0.002 0.000 0.207 97 L C 0.114 176.995 176.870 0.019 0.000 1.070 97 L CA 0.688 55.524 54.840 -0.006 0.000 0.820 97 L CB 0.387 42.432 42.059 -0.023 0.000 0.992 97 L HN 0.435 nan 8.230 nan 0.000 0.466 98 V N -0.697 119.222 119.914 0.008 0.000 2.891 98 V HA 0.369 4.490 4.120 0.002 0.000 0.304 98 V C -1.763 174.373 176.094 0.070 0.000 1.171 98 V CA -0.620 61.715 62.300 0.059 0.000 0.943 98 V CB 2.899 34.784 31.823 0.103 0.000 1.037 98 V HN -0.020 nan 8.190 nan 0.000 0.427 99 F N 4.355 124.288 119.950 -0.028 0.000 2.653 99 F HA 0.641 5.169 4.527 0.001 0.000 0.327 99 F C -0.459 175.374 175.800 0.054 0.000 1.195 99 F CA -0.313 57.664 58.000 -0.038 0.000 0.993 99 F CB 1.367 40.311 39.000 -0.095 0.000 1.259 99 F HN 0.340 nan 8.300 nan 0.000 0.478 100 K N 4.203 124.478 120.400 -0.207 0.000 2.371 100 K HA 0.298 4.618 4.320 0.002 0.000 0.251 100 K C -1.268 175.255 176.600 -0.128 0.000 0.934 100 K CA -1.030 55.236 56.287 -0.034 0.000 0.798 100 K CB 2.689 35.233 32.500 0.073 0.000 1.204 100 K HN 0.636 nan 8.250 nan 0.000 0.427 101 E N 3.574 123.795 120.200 0.035 0.000 2.146 101 E HA 0.213 4.564 4.350 0.002 0.000 0.282 101 E C -1.025 175.570 176.600 -0.008 0.000 0.989 101 E CA -0.340 56.070 56.400 0.018 0.000 0.799 101 E CB 0.745 30.502 29.700 0.095 0.000 1.088 101 E HN 0.372 nan 8.360 nan 0.000 0.397 102 M N 4.228 123.811 119.600 -0.029 0.000 2.072 102 M HA 0.323 4.804 4.480 0.002 0.000 0.331 102 M C 0.551 176.837 176.300 -0.023 0.000 1.004 102 M CA -0.492 54.807 55.300 -0.001 0.000 0.952 102 M CB 1.880 34.503 32.600 0.039 0.000 1.511 102 M HN 0.700 nan 8.290 nan 0.000 0.422 103 A N 1.956 124.765 122.820 -0.018 0.000 2.015 103 A HA 0.006 4.327 4.320 0.002 0.000 0.219 103 A C 0.883 178.454 177.584 -0.021 0.000 1.163 103 A CA 1.141 53.166 52.037 -0.020 0.000 0.646 103 A CB -0.139 18.855 19.000 -0.011 0.000 0.806 103 A HN 0.701 nan 8.150 nan 0.000 0.448 104 T N 2.554 117.095 114.554 -0.021 0.000 2.893 104 T HA 0.454 4.805 4.350 0.002 0.000 0.324 104 T C -2.828 171.849 174.700 -0.039 0.000 1.082 104 T CA -1.113 60.969 62.100 -0.031 0.000 0.983 104 T CB 1.620 70.470 68.868 -0.031 0.000 1.005 104 T HN 0.199 nan 8.240 nan 0.000 0.475 105 P HA 0.291 nan 4.420 nan 0.000 0.272 105 P C -2.703 174.516 177.300 -0.134 0.000 1.223 105 P CA -1.499 61.550 63.100 -0.085 0.000 0.784 105 P CB -0.176 31.456 31.700 -0.112 0.000 0.923 106 P HA 0.002 nan 4.420 nan 0.000 0.270 106 P C 1.179 178.367 177.300 -0.188 0.000 1.227 106 P CA -0.110 62.874 63.100 -0.194 0.000 0.788 106 P CB 0.466 32.009 31.700 -0.263 0.000 0.926 107 K N 1.416 121.730 120.400 -0.143 0.000 2.020 107 K HA -0.204 4.117 4.320 0.002 0.000 0.212 107 K C 1.823 178.337 176.600 -0.143 0.000 1.050 107 K CA 2.522 58.735 56.287 -0.123 0.000 0.929 107 K CB -0.678 31.763 32.500 -0.098 0.000 0.714 107 K HN 0.474 nan 8.250 nan 0.000 0.443 108 S N -0.226 115.376 115.700 -0.163 0.000 2.453 108 S HA -0.045 4.426 4.470 0.002 0.000 0.231 108 S C 1.940 176.423 174.600 -0.196 0.000 1.005 108 S CA 0.920 59.022 58.200 -0.164 0.000 0.949 108 S CB -0.017 63.087 63.200 -0.160 0.000 0.774 108 S HN 0.182 nan 8.310 nan 0.000 0.510 109 V N 1.802 121.551 119.914 -0.277 0.000 2.548 109 V HA -0.120 4.001 4.120 0.002 0.000 0.249 109 V C 2.810 178.777 176.094 -0.212 0.000 1.055 109 V CA 1.743 63.852 62.300 -0.319 0.000 1.065 109 V CB -0.791 30.664 31.823 -0.613 0.000 0.681 109 V HN 0.547 nan 8.190 nan 0.000 0.462 110 Q N -0.343 119.349 119.800 -0.181 0.000 2.020 110 Q HA -0.248 4.093 4.340 0.002 0.000 0.202 110 Q C 2.142 178.074 176.000 -0.114 0.000 0.982 110 Q CA 1.894 57.613 55.803 -0.140 0.000 0.838 110 Q CB -0.340 28.330 28.738 -0.113 0.000 0.899 110 Q HN 0.592 nan 8.270 nan 0.000 0.423 111 D N 0.936 121.273 120.400 -0.106 0.000 2.108 111 D HA -0.238 4.402 4.640 0.002 0.000 0.190 111 D C 1.758 178.014 176.300 -0.073 0.000 0.995 111 D CA 1.549 55.501 54.000 -0.081 0.000 0.834 111 D CB -0.059 40.689 40.800 -0.087 0.000 0.967 111 D HN 0.255 nan 8.370 nan 0.000 0.446 112 E N -0.557 119.588 120.200 -0.092 0.000 2.072 112 E HA -0.090 4.261 4.350 0.002 0.000 0.191 112 E C 2.122 178.679 176.600 -0.071 0.000 0.985 112 E CA 0.461 56.819 56.400 -0.071 0.000 0.801 112 E CB -0.055 29.599 29.700 -0.077 0.000 0.750 112 E HN 0.331 nan 8.360 nan 0.000 0.452 113 L N 0.659 121.821 121.223 -0.101 0.000 2.591 113 L HA 0.072 4.413 4.340 0.002 0.000 0.228 113 L C 0.051 176.863 176.870 -0.097 0.000 1.133 113 L CA 0.095 54.870 54.840 -0.109 0.000 0.880 113 L CB -0.172 41.810 42.059 -0.128 0.000 1.033 113 L HN 0.167 nan 8.230 nan 0.000 0.450 114 Q N 0.618 120.376 119.800 -0.068 0.000 2.453 114 Q HA -0.198 4.143 4.340 0.002 0.000 0.350 114 Q C -0.934 175.020 176.000 -0.077 0.000 1.447 114 Q CA 0.210 55.990 55.803 -0.038 0.000 0.968 114 Q CB -0.930 27.823 28.738 0.025 0.000 1.175 114 Q HN 0.194 nan 8.270 nan 0.000 0.354 115 L N 0.488 121.640 121.223 -0.118 0.000 2.286 115 L HA 0.497 4.838 4.340 0.002 0.000 0.265 115 L C 0.629 177.447 176.870 -0.086 0.000 1.012 115 L CA -0.395 54.351 54.840 -0.157 0.000 0.818 115 L CB 1.659 43.585 42.059 -0.221 0.000 1.337 115 L HN 0.310 nan 8.230 nan 0.000 0.438 116 N N -0.739 117.921 118.700 -0.067 0.000 2.434 116 N HA 0.697 5.438 4.740 0.002 0.000 0.266 116 N C -0.614 174.866 175.510 -0.051 0.000 1.223 116 N CA -0.619 52.405 53.050 -0.042 0.000 0.972 116 N CB 0.852 39.329 38.487 -0.016 0.000 1.207 116 N HN 0.724 nan 8.380 nan 0.000 0.525 120 T N -1.348 113.223 114.554 0.029 0.000 2.928 120 T HA 0.800 5.151 4.350 0.002 0.000 0.284 120 T C 0.133 174.820 174.700 -0.022 0.000 1.008 120 T CA -0.546 61.536 62.100 -0.030 0.000 1.057 120 T CB 1.459 70.276 68.868 -0.086 0.000 1.018 120 T HN 0.310 nan 8.240 nan 0.000 0.493 121 V N 0.908 120.792 119.914 -0.049 0.000 2.823 121 V HA 0.657 4.778 4.120 0.002 0.000 0.312 121 V C -1.350 174.709 176.094 -0.060 0.000 1.072 121 V CA -1.503 60.809 62.300 0.021 0.000 0.937 121 V CB 0.986 32.905 31.823 0.160 0.000 1.013 121 V HN 0.948 nan 8.190 nan 0.000 0.430 122 Y N 2.695 123.056 120.300 0.102 0.000 2.308 122 Y HA 0.590 5.141 4.550 0.002 0.000 0.329 122 Y C -0.365 175.497 175.900 -0.062 0.000 1.111 122 Y CA -0.147 57.888 58.100 -0.108 0.000 1.179 122 Y CB 1.472 39.813 38.460 -0.198 0.000 1.201 122 Y HN 0.812 nan 8.280 nan 0.000 0.483 123 Y N 5.313 125.481 120.300 -0.220 0.000 2.352 123 Y HA 0.667 5.218 4.550 0.001 0.000 0.339 123 Y C -1.336 174.342 175.900 -0.371 0.000 0.992 123 Y CA -1.631 56.263 58.100 -0.343 0.000 1.100 123 Y CB 0.949 39.225 38.460 -0.305 0.000 1.192 123 Y HN 0.530 nan 8.280 nan 0.000 0.458 124 L N 2.606 123.219 121.223 -1.017 0.000 2.434 124 L HA 0.763 5.103 4.340 0.002 0.000 0.260 124 L C -1.551 174.800 176.870 -0.865 0.000 0.983 124 L CA -1.003 53.382 54.840 -0.758 0.000 0.820 124 L CB 2.623 44.568 42.059 -0.190 0.000 1.361 124 L HN 0.552 nan 8.230 nan 0.000 0.410 125 E N 1.793 121.653 120.200 -0.567 0.000 2.183 125 E HA 0.651 5.002 4.350 0.002 0.000 0.271 125 E C -1.220 175.213 176.600 -0.277 0.000 0.919 125 E CA -0.880 55.260 56.400 -0.433 0.000 0.781 125 E CB 2.692 32.218 29.700 -0.290 0.000 1.140 125 E HN 0.464 nan 8.360 nan 0.000 0.402 126 R N 2.232 122.556 120.500 -0.292 0.000 2.574 126 R HA 0.376 4.717 4.340 0.002 0.000 0.288 126 R C -1.749 174.435 176.300 -0.194 0.000 1.004 126 R CA -0.859 55.135 56.100 -0.177 0.000 0.895 126 R CB 1.175 31.389 30.300 -0.143 0.000 1.191 126 R HN 0.313 nan 8.270 nan 0.000 0.444 127 L N 4.125 125.276 121.223 -0.119 0.000 2.287 127 L HA 0.527 4.868 4.340 0.002 0.000 0.287 127 L C -0.784 175.972 176.870 -0.190 0.000 1.022 127 L CA -0.054 54.679 54.840 -0.178 0.000 0.814 127 L CB 0.988 42.982 42.059 -0.109 0.000 1.217 127 L HN 0.536 nan 8.230 nan 0.000 0.420 128 R N 5.037 125.349 120.500 -0.314 0.000 2.589 128 R HA 0.612 4.953 4.340 0.002 0.000 0.293 128 R C -1.441 174.639 176.300 -0.367 0.000 0.963 128 R CA -0.544 55.459 56.100 -0.161 0.000 0.905 128 R CB 1.609 31.899 30.300 -0.017 0.000 1.144 128 R HN 0.429 nan 8.270 nan 0.000 0.459 129 F N 0.757 120.719 119.950 0.019 0.000 2.551 129 F HA 0.385 4.913 4.527 0.002 0.000 0.316 129 F C 0.124 175.919 175.800 -0.009 0.000 1.089 129 F CA -1.277 56.724 58.000 0.000 0.000 0.915 129 F CB 2.227 41.218 39.000 -0.014 0.000 1.186 129 F HN 0.161 nan 8.300 nan 0.000 0.456 130 V N -0.636 119.353 119.914 0.125 0.000 2.326 130 V HA 0.510 4.631 4.120 0.002 0.000 0.281 130 V C -0.841 175.255 176.094 0.003 0.000 1.015 130 V CA -1.045 61.281 62.300 0.044 0.000 0.823 130 V CB 0.868 32.681 31.823 -0.018 0.000 1.009 130 V HN 0.853 nan 8.190 nan 0.000 0.436 131 D N 2.973 123.378 120.400 0.009 0.000 2.835 131 D HA -0.176 4.465 4.640 0.002 0.000 0.230 131 D C 0.581 176.862 176.300 -0.032 0.000 1.130 131 D CA 1.455 55.438 54.000 -0.028 0.000 0.738 131 D CB -1.077 39.688 40.800 -0.059 0.000 1.090 131 D HN 1.075 nan 8.370 nan 0.000 0.433 132 D N -2.422 117.980 120.400 0.003 0.000 2.837 132 D HA -0.180 4.461 4.640 0.002 0.000 0.195 132 D C -0.261 176.101 176.300 0.102 0.000 1.033 132 D CA 1.373 55.366 54.000 -0.013 0.000 1.021 132 D CB -0.889 39.869 40.800 -0.070 0.000 1.101 132 D HN 0.394 nan 8.370 nan 0.000 0.431 133 D N 0.889 121.306 120.400 0.028 0.000 2.277 133 D HA 0.295 4.935 4.640 0.002 0.000 0.249 133 D C 0.183 176.542 176.300 0.099 0.000 1.134 133 D CA -0.343 53.606 54.000 -0.086 0.000 0.863 133 D CB 1.723 42.179 40.800 -0.573 0.000 1.143 133 D HN -0.079 nan 8.370 nan 0.000 0.458 134 V N 3.853 123.864 119.914 0.161 0.000 2.529 134 V HA -0.055 4.066 4.120 0.002 0.000 0.292 134 V C 0.810 176.880 176.094 -0.041 0.000 1.028 134 V CA 0.313 62.514 62.300 -0.166 0.000 1.074 134 V CB 0.768 32.475 31.823 -0.192 0.000 0.958 134 V HN 0.471 nan 8.190 nan 0.000 0.481 135 L N 7.856 129.006 121.223 -0.122 0.000 2.349 135 L HA 0.440 4.781 4.340 0.002 0.000 0.200 135 L C 0.618 177.524 176.870 0.060 0.000 1.064 135 L CA 1.600 56.458 54.840 0.029 0.000 0.821 135 L CB 0.552 42.625 42.059 0.023 0.000 1.027 135 L HN 0.931 nan 8.230 nan 0.000 0.476 136 C N -2.149 117.089 119.300 -0.104 0.000 3.292 136 C HA 0.548 5.009 4.460 0.002 0.000 0.338 136 C C -0.526 174.335 174.990 -0.215 0.000 1.323 136 C CA -1.681 57.229 59.018 -0.180 0.000 1.232 136 C CB 0.030 27.490 27.740 -0.468 0.000 1.517 136 C HN 0.169 nan 8.230 nan 0.000 0.470 137 I N 1.574 122.029 120.570 -0.192 0.000 2.353 137 I HA 0.559 4.730 4.170 0.002 0.000 0.293 137 I C 0.112 176.045 176.117 -0.308 0.000 0.992 137 I CA 0.133 61.275 61.300 -0.264 0.000 1.268 137 I CB 1.272 39.139 38.000 -0.221 0.000 1.387 137 I HN 0.807 nan 8.210 nan 0.000 0.478 138 E N 5.807 125.771 120.200 -0.393 0.000 2.176 138 E HA 0.387 4.738 4.350 0.002 0.000 0.267 138 E C -1.799 174.539 176.600 -0.436 0.000 0.893 138 E CA -0.700 55.537 56.400 -0.273 0.000 0.761 138 E CB 1.132 30.734 29.700 -0.164 0.000 1.133 138 E HN 0.467 nan 8.360 nan 0.000 0.409 139 Y N 1.980 122.242 120.300 -0.063 0.000 2.356 139 Y HA 0.372 4.923 4.550 0.001 0.000 0.334 139 Y C -0.154 175.662 175.900 -0.139 0.000 0.958 139 Y CA -0.716 57.319 58.100 -0.108 0.000 1.196 139 Y CB 1.870 40.375 38.460 0.076 0.000 1.137 139 Y HN 0.265 nan 8.280 nan 0.000 0.485 140 S N 2.696 118.255 115.700 -0.235 0.000 2.513 140 S HA 0.605 5.076 4.470 0.002 0.000 0.299 140 S C -1.484 172.872 174.600 -0.407 0.000 1.087 140 S CA -0.895 57.144 58.200 -0.268 0.000 1.012 140 S CB 0.927 63.937 63.200 -0.318 0.000 1.044 140 S HN 0.425 nan 8.310 nan 0.000 0.485 141 Y N 1.019 121.210 120.300 -0.182 0.000 2.364 141 Y HA 0.550 5.101 4.550 0.002 0.000 0.340 141 Y C -0.850 174.892 175.900 -0.263 0.000 0.975 141 Y CA -0.788 57.267 58.100 -0.075 0.000 1.089 141 Y CB 1.068 39.554 38.460 0.043 0.000 1.192 141 Y HN 0.574 nan 8.280 nan 0.000 0.454 142 Y N 1.017 121.478 120.300 0.267 0.000 2.393 142 Y HA 0.260 4.811 4.550 0.001 0.000 0.341 142 Y C 0.017 176.103 175.900 0.309 0.000 0.988 142 Y CA -1.110 57.158 58.100 0.280 0.000 1.078 142 Y CB 1.226 39.850 38.460 0.274 0.000 1.203 142 Y HN 0.624 nan 8.280 nan 0.000 0.453 143 H N 4.298 123.572 119.070 0.340 0.000 3.017 143 H HA 0.056 4.613 4.556 0.001 0.000 0.276 143 H C 1.170 176.611 175.328 0.188 0.000 1.062 143 H CA -0.002 56.172 56.048 0.209 0.000 1.486 143 H CB 0.859 30.733 29.762 0.188 0.000 1.507 143 H HN 0.846 nan 8.280 nan 0.000 0.508 144 K N 3.656 124.182 120.400 0.210 0.000 2.057 144 K HA -0.215 4.106 4.320 0.002 0.000 0.207 144 K C 1.791 178.378 176.600 -0.022 0.000 1.049 144 K CA 1.754 58.054 56.287 0.021 0.000 0.931 144 K CB 0.155 32.517 32.500 -0.230 0.000 0.714 144 K HN 0.584 nan 8.250 nan 0.000 0.440 145 E N 0.957 121.046 120.200 -0.186 0.000 2.110 145 E HA -0.152 4.199 4.350 0.002 0.000 0.193 145 E C 1.709 178.149 176.600 -0.267 0.000 0.988 145 E CA 1.452 57.703 56.400 -0.249 0.000 0.804 145 E CB -0.084 29.443 29.700 -0.288 0.000 0.745 145 E HN 0.438 nan 8.360 nan 0.000 0.458 146 I N -0.920 119.414 120.570 -0.392 0.000 2.339 146 I HA -0.133 4.038 4.170 0.002 0.000 0.245 146 I C 2.072 178.115 176.117 -0.123 0.000 1.096 146 I CA 0.429 61.608 61.300 -0.202 0.000 1.408 146 I CB 0.007 37.934 38.000 -0.122 0.000 1.092 146 I HN -0.013 nan 8.210 nan 0.000 0.423 147 V N 0.336 120.229 119.914 -0.035 0.000 2.809 147 V HA -0.176 3.945 4.120 0.002 0.000 0.256 147 V C 1.581 177.721 176.094 0.076 0.000 1.080 147 V CA 1.413 63.718 62.300 0.009 0.000 1.102 147 V CB -0.570 31.339 31.823 0.143 0.000 0.705 147 V HN 0.478 nan 8.190 nan 0.000 0.475 148 K N -2.125 118.337 120.400 0.103 0.000 6.211 148 K HA -0.286 4.035 4.320 0.002 0.000 0.464 148 K C 0.158 176.951 176.600 0.322 0.000 0.365 148 K CA 2.048 58.421 56.287 0.144 0.000 1.948 148 K CB -0.852 31.696 32.500 0.081 0.000 0.668 148 K HN 0.476 nan 8.250 nan 0.000 0.711 149 Y N -0.266 120.161 120.300 0.213 0.000 2.521 149 Y HA 0.559 5.110 4.550 0.001 0.000 0.326 149 Y C -2.096 173.830 175.900 0.044 0.000 1.176 149 Y CA -1.109 57.130 58.100 0.232 0.000 1.079 149 Y CB 1.583 40.141 38.460 0.162 0.000 1.341 149 Y HN 0.053 nan 8.280 nan 0.000 0.456 150 L N 6.332 126.898 121.223 -1.096 0.000 2.505 150 L HA 0.531 4.871 4.340 0.002 0.000 0.259 150 L C -1.387 174.669 176.870 -1.357 0.000 0.952 150 L CA -0.591 53.550 54.840 -1.166 0.000 0.840 150 L CB 2.093 43.428 42.059 -1.208 0.000 1.358 150 L HN 0.876 nan 8.230 nan 0.000 0.409 151 N N 0.534 118.580 118.700 -1.089 0.000 2.831 151 N HA 0.302 5.043 4.740 0.002 0.000 0.276 151 N C -0.037 174.579 175.510 -1.491 0.000 1.416 151 N CA -0.159 52.161 53.050 -1.216 0.000 0.799 151 N CB 0.938 39.072 38.487 -0.587 0.000 1.554 151 N HN 0.519 nan 8.380 nan 0.000 0.541 152 D N -0.771 118.793 120.400 -1.392 0.000 2.224 152 D HA -0.097 4.544 4.640 0.002 0.000 0.205 152 D C 0.611 176.618 176.300 -0.488 0.000 0.965 152 D CA 1.046 54.503 54.000 -0.905 0.000 0.852 152 D CB -0.174 40.295 40.800 -0.551 0.000 0.947 152 D HN 0.452 nan 8.370 nan 0.000 0.494 153 D N 0.707 120.863 120.400 -0.407 0.000 2.084 153 D HA -0.089 4.552 4.640 0.002 0.000 0.194 153 D C 2.319 178.436 176.300 -0.305 0.000 0.990 153 D CA 0.822 54.655 54.000 -0.279 0.000 0.826 153 D CB -0.180 40.496 40.800 -0.206 0.000 0.971 153 D HN 0.311 nan 8.370 nan 0.000 0.453 154 I N 1.471 121.797 120.570 -0.406 0.000 2.264 154 I HA -0.248 3.923 4.170 0.002 0.000 0.248 154 I C 2.433 178.309 176.117 -0.402 0.000 1.111 154 I CA 0.871 61.895 61.300 -0.459 0.000 1.382 154 I CB -0.232 37.283 38.000 -0.808 0.000 1.060 154 I HN -0.091 nan 8.210 nan 0.000 0.418 155 A N 0.723 123.289 122.820 -0.422 0.000 2.125 155 A HA -0.199 4.122 4.320 0.002 0.000 0.219 155 A C 2.212 179.683 177.584 -0.188 0.000 1.156 155 A CA 1.371 53.229 52.037 -0.299 0.000 0.671 155 A CB -0.424 18.410 19.000 -0.275 0.000 0.794 155 A HN 0.377 nan 8.150 nan 0.000 0.459 156 K N -0.352 119.942 120.400 -0.176 0.000 2.148 156 K HA 0.025 4.346 4.320 0.002 0.000 0.204 156 K C 1.433 177.990 176.600 -0.073 0.000 1.050 156 K CA 0.808 57.032 56.287 -0.105 0.000 0.942 156 K CB -0.152 32.288 32.500 -0.099 0.000 0.724 156 K HN 0.463 nan 8.250 nan 0.000 0.446 157 G N 0.127 108.873 108.800 -0.090 0.000 2.641 157 G HA2 0.099 4.060 3.960 0.002 0.000 0.239 157 G HA3 0.099 4.060 3.960 0.002 0.000 0.239 157 G C -0.956 173.924 174.900 -0.033 0.000 1.402 157 G CA -0.590 44.482 45.100 -0.046 0.000 1.046 157 G HN 0.068 nan 8.290 nan 0.000 0.565 158 S N -0.580 115.125 115.700 0.008 0.000 2.430 158 S HA 0.135 4.606 4.470 0.002 0.000 0.282 158 S C 1.548 176.153 174.600 0.008 0.000 1.186 158 S CA -0.616 57.613 58.200 0.049 0.000 1.060 158 S CB -0.243 63.017 63.200 0.101 0.000 0.966 158 S HN 0.342 nan 8.310 nan 0.000 0.501 159 I N 4.664 125.186 120.570 -0.080 0.000 2.394 159 I HA -0.101 4.070 4.170 0.002 0.000 0.251 159 I C 1.294 177.297 176.117 -0.190 0.000 1.136 159 I CA 1.157 62.312 61.300 -0.242 0.000 1.425 159 I CB -0.241 37.476 38.000 -0.471 0.000 1.079 159 I HN 0.631 nan 8.210 nan 0.000 0.425 160 F N 0.959 120.910 119.950 0.001 0.000 2.325 160 F HA -0.160 4.368 4.527 0.001 0.000 0.299 160 F C 2.128 177.946 175.800 0.030 0.000 1.090 160 F CA 1.002 59.007 58.000 0.007 0.000 1.392 160 F CB -0.482 38.507 39.000 -0.019 0.000 1.053 160 F HN 0.079 nan 8.300 nan 0.000 0.521 161 D N -0.915 119.599 120.400 0.191 0.000 2.117 161 D HA -0.218 4.423 4.640 0.002 0.000 0.198 161 D C 2.002 178.359 176.300 0.095 0.000 0.982 161 D CA 1.149 55.223 54.000 0.124 0.000 0.828 161 D CB -0.848 40.014 40.800 0.103 0.000 0.967 161 D HN 0.326 nan 8.370 nan 0.000 0.464 162 Y N 1.672 121.950 120.300 -0.036 0.000 2.128 162 Y HA -0.224 4.327 4.550 0.002 0.000 0.284 162 Y C 2.185 178.040 175.900 -0.074 0.000 1.154 162 Y CA 1.496 59.555 58.100 -0.069 0.000 1.149 162 Y CB -0.394 37.996 38.460 -0.117 0.000 0.976 162 Y HN -0.100 nan 8.280 nan 0.000 0.505 163 L N 0.054 121.249 121.223 -0.046 0.000 2.012 163 L HA -0.242 4.099 4.340 0.002 0.000 0.210 163 L C 2.384 179.159 176.870 -0.158 0.000 1.073 163 L CA 2.034 56.776 54.840 -0.163 0.000 0.748 163 L CB -0.550 41.455 42.059 -0.091 0.000 0.891 163 L HN 0.345 nan 8.230 nan 0.000 0.431 164 E N -0.735 119.434 120.200 -0.051 0.000 2.086 164 E HA -0.086 4.265 4.350 0.002 0.000 0.190 164 E C 2.328 178.889 176.600 -0.065 0.000 0.975 164 E CA 1.126 57.506 56.400 -0.034 0.000 0.813 164 E CB 0.095 29.817 29.700 0.036 0.000 0.768 164 E HN 0.345 nan 8.360 nan 0.000 0.457 165 S N 1.240 116.903 115.700 -0.062 0.000 2.357 165 S HA -0.070 4.401 4.470 0.002 0.000 0.221 165 S C 1.609 176.138 174.600 -0.119 0.000 1.031 165 S CA 1.268 59.432 58.200 -0.061 0.000 0.982 165 S CB -0.160 63.027 63.200 -0.023 0.000 0.853 165 S HN 0.182 nan 8.310 nan 0.000 0.458 166 N N 1.071 119.635 118.700 -0.225 0.000 2.322 166 N HA 0.194 4.935 4.740 0.002 0.000 0.186 166 N C 1.324 176.632 175.510 -0.338 0.000 1.037 166 N CA 0.733 53.605 53.050 -0.298 0.000 0.869 166 N CB -0.280 37.939 38.487 -0.447 0.000 1.036 166 N HN 0.126 nan 8.380 nan 0.000 0.439 167 M N 0.645 119.949 119.600 -0.493 0.000 2.659 167 M HA 0.140 4.621 4.480 0.002 0.000 0.243 167 M C -0.109 176.065 176.300 -0.211 0.000 1.111 167 M CA 0.470 55.559 55.300 -0.352 0.000 1.070 167 M CB -0.915 31.448 32.600 -0.396 0.000 1.525 167 M HN -0.015 nan 8.290 nan 0.000 0.517 168 K N 0.639 120.934 120.400 -0.176 0.000 3.012 168 K HA -0.170 4.151 4.320 0.002 0.000 0.259 168 K C -0.429 176.112 176.600 -0.098 0.000 0.989 168 K CA 0.199 56.421 56.287 -0.107 0.000 0.728 168 K CB -1.977 30.474 32.500 -0.082 0.000 1.260 168 K HN 0.254 nan 8.250 nan 0.000 0.480 169 L N 0.963 122.108 121.223 -0.129 0.000 2.367 169 L HA 0.226 4.567 4.340 0.002 0.000 0.275 169 L C -0.025 176.801 176.870 -0.072 0.000 1.129 169 L CA 0.025 54.779 54.840 -0.142 0.000 0.839 169 L CB 0.601 42.504 42.059 -0.259 0.000 1.133 169 L HN 0.020 nan 8.230 nan 0.000 0.453 170 R N 6.491 126.969 120.500 -0.036 0.000 2.220 170 R HA 0.354 4.695 4.340 0.002 0.000 0.340 170 R C -0.722 175.629 176.300 0.085 0.000 1.076 170 R CA -0.206 55.913 56.100 0.033 0.000 0.920 170 R CB -0.360 29.969 30.300 0.049 0.000 1.062 170 R HN 0.599 nan 8.270 nan 0.000 0.469 171 I N 1.807 122.460 120.570 0.140 0.000 2.312 171 I HA 0.163 4.334 4.170 0.002 0.000 0.291 171 I C 1.487 177.764 176.117 0.266 0.000 1.031 171 I CA 0.017 61.477 61.300 0.266 0.000 1.293 171 I CB 1.735 39.943 38.000 0.347 0.000 1.403 171 I HN 0.645 nan 8.210 nan 0.000 0.484 172 G N 6.754 115.723 108.800 0.282 0.000 2.508 172 G HA2 0.168 4.129 3.960 0.002 0.000 0.212 172 G HA3 0.168 4.129 3.960 0.002 0.000 0.212 172 G C 0.134 175.288 174.900 0.423 0.000 1.206 172 G CA 0.481 45.776 45.100 0.326 0.000 0.822 172 G HN 0.605 nan 8.290 nan 0.000 0.550 173 F N -1.324 118.773 119.950 0.246 0.000 2.877 173 F HA 0.693 5.220 4.527 0.001 0.000 0.319 173 F C -0.757 175.160 175.800 0.195 0.000 1.174 173 F CA -0.933 57.160 58.000 0.156 0.000 0.903 173 F CB 1.303 40.328 39.000 0.042 0.000 1.357 173 F HN 0.278 nan 8.300 nan 0.000 0.472 174 S N -0.636 115.218 115.700 0.257 0.000 2.570 174 S HA 0.601 5.072 4.470 0.002 0.000 0.270 174 S C -2.404 172.241 174.600 0.075 0.000 1.149 174 S CA -0.925 57.301 58.200 0.043 0.000 0.837 174 S CB 2.311 65.236 63.200 -0.459 0.000 1.124 174 S HN 0.656 nan 8.310 nan 0.000 0.465 175 D N 1.075 121.511 120.400 0.060 0.000 2.256 175 D HA 0.560 5.201 4.640 0.002 0.000 0.240 175 D C -0.736 175.434 176.300 -0.217 0.000 1.062 175 D CA -0.113 53.852 54.000 -0.059 0.000 0.832 175 D CB 1.582 42.477 40.800 0.158 0.000 1.135 175 D HN 0.541 nan 8.370 nan 0.000 0.484 176 I N 2.223 122.522 120.570 -0.452 0.000 2.433 176 I HA 0.383 4.553 4.170 0.002 0.000 0.292 176 I C -0.765 174.954 176.117 -0.663 0.000 1.001 176 I CA -0.744 60.303 61.300 -0.423 0.000 1.119 176 I CB 1.193 39.012 38.000 -0.302 0.000 1.289 176 I HN 0.115 nan 8.210 nan 0.000 0.438 177 F N 6.648 126.520 119.950 -0.130 0.000 2.529 177 F HA 0.595 5.123 4.527 0.001 0.000 0.320 177 F C -0.440 175.353 175.800 -0.012 0.000 1.118 177 F CA -0.800 57.137 58.000 -0.106 0.000 0.915 177 F CB 1.662 40.627 39.000 -0.058 0.000 1.161 177 F HN 0.226 nan 8.300 nan 0.000 0.445 178 F N 1.359 121.332 119.950 0.040 0.000 2.601 178 F HA 0.816 5.344 4.527 0.002 0.000 0.309 178 F C -1.388 174.450 175.800 0.065 0.000 1.089 178 F CA -1.127 56.913 58.000 0.066 0.000 0.940 178 F CB 1.568 40.597 39.000 0.049 0.000 1.273 178 F HN 0.483 nan 8.300 nan 0.000 0.450 179 N N 0.239 119.126 118.700 0.312 0.000 2.647 179 N HA 0.699 5.440 4.740 0.002 0.000 0.266 179 N C -2.296 173.343 175.510 0.216 0.000 1.373 179 N CA -0.944 52.225 53.050 0.199 0.000 0.807 179 N CB 2.039 40.581 38.487 0.091 0.000 1.513 179 N HN 0.513 nan 8.380 nan 0.000 0.505 180 V N 0.084 120.088 119.914 0.150 0.000 2.532 180 V HA 0.583 4.704 4.120 0.002 0.000 0.295 180 V C -0.570 175.573 176.094 0.082 0.000 1.041 180 V CA -0.112 62.262 62.300 0.122 0.000 0.926 180 V CB 1.242 33.123 31.823 0.097 0.000 0.992 180 V HN 0.887 nan 8.190 nan 0.000 0.457 181 D N 1.776 122.218 120.400 0.070 0.000 2.677 181 D HA 0.412 5.053 4.640 0.002 0.000 0.298 181 D C -0.929 175.379 176.300 0.014 0.000 1.250 181 D CA -0.677 53.348 54.000 0.042 0.000 0.888 181 D CB 1.996 42.831 40.800 0.057 0.000 1.397 181 D HN 0.390 nan 8.370 nan 0.000 0.461 182 K N 0.425 120.826 120.400 0.001 0.000 2.087 182 K HA 0.499 4.819 4.320 0.002 0.000 0.255 182 K C -0.207 176.393 176.600 0.001 0.000 0.988 182 K CA -0.685 55.591 56.287 -0.018 0.000 0.915 182 K CB 1.246 33.734 32.500 -0.021 0.000 1.043 182 K HN 0.285 nan 8.250 nan 0.000 0.457 183 L N 1.506 122.725 121.223 -0.007 0.000 2.375 183 L HA 0.164 4.505 4.340 0.002 0.000 0.271 183 L C 0.943 177.822 176.870 0.016 0.000 1.107 183 L CA -0.379 54.469 54.840 0.015 0.000 0.806 183 L CB 1.228 43.292 42.059 0.009 0.000 1.146 183 L HN 0.797 nan 8.230 nan 0.000 0.447 184 T N -1.992 112.579 114.554 0.029 0.000 2.849 184 T HA 0.094 4.445 4.350 0.002 0.000 0.284 184 T C 1.255 175.973 174.700 0.030 0.000 1.004 184 T CA -0.204 61.912 62.100 0.026 0.000 1.021 184 T CB 1.331 70.217 68.868 0.030 0.000 1.013 184 T HN 0.718 nan 8.240 nan 0.000 0.527 185 S N 0.881 116.597 115.700 0.027 0.000 2.382 185 S HA -0.172 4.299 4.470 0.002 0.000 0.228 185 S C 2.204 176.828 174.600 0.041 0.000 1.027 185 S CA 1.267 59.484 58.200 0.029 0.000 0.991 185 S CB -1.208 62.006 63.200 0.024 0.000 0.823 185 S HN 0.998 nan 8.310 nan 0.000 0.469 186 S N 1.744 117.474 115.700 0.049 0.000 2.414 186 S HA 0.013 4.484 4.470 0.002 0.000 0.227 186 S C 1.726 176.374 174.600 0.080 0.000 1.022 186 S CA 0.707 58.945 58.200 0.064 0.000 0.958 186 S CB -0.575 62.668 63.200 0.073 0.000 0.797 186 S HN 0.644 nan 8.310 nan 0.000 0.493 187 E N 1.910 122.162 120.200 0.088 0.000 2.110 187 E HA 0.002 4.353 4.350 0.002 0.000 0.193 187 E C 2.380 179.019 176.600 0.064 0.000 0.988 187 E CA 1.074 57.532 56.400 0.096 0.000 0.804 187 E CB -0.431 29.333 29.700 0.106 0.000 0.745 187 E HN 0.714 nan 8.360 nan 0.000 0.458 188 A N 0.733 123.582 122.820 0.049 0.000 1.933 188 A HA -0.175 4.146 4.320 0.002 0.000 0.218 188 A C 2.305 179.915 177.584 0.044 0.000 1.175 188 A CA 1.552 53.609 52.037 0.035 0.000 0.628 188 A CB -0.392 18.623 19.000 0.025 0.000 0.814 188 A HN 0.113 nan 8.150 nan 0.000 0.444 189 S N -0.128 115.602 115.700 0.049 0.000 2.356 189 S HA -0.081 4.390 4.470 0.002 0.000 0.223 189 S C 1.803 176.439 174.600 0.061 0.000 1.032 189 S CA 1.442 59.675 58.200 0.054 0.000 1.005 189 S CB -0.454 62.777 63.200 0.052 0.000 0.867 189 S HN 0.519 nan 8.310 nan 0.000 0.449 190 L N 0.766 122.023 121.223 0.057 0.000 2.131 190 L HA -0.029 4.312 4.340 0.002 0.000 0.210 190 L C 1.586 178.483 176.870 0.045 0.000 1.092 190 L CA 0.971 55.839 54.840 0.047 0.000 0.759 190 L CB -0.357 41.719 42.059 0.029 0.000 0.903 190 L HN 0.275 nan 8.230 nan 0.000 0.435 191 L N -1.070 120.189 121.223 0.060 0.000 2.667 191 L HA 0.108 4.449 4.340 0.002 0.000 0.232 191 L C 0.336 177.296 176.870 0.151 0.000 1.138 191 L CA -0.066 54.838 54.840 0.107 0.000 0.921 191 L CB -0.011 42.102 42.059 0.090 0.000 1.180 191 L HN 0.257 nan 8.230 nan 0.000 0.487 192 Q N 0.670 120.534 119.800 0.107 0.000 2.452 192 Q HA -0.182 4.159 4.340 0.002 0.000 0.318 192 Q C -0.676 175.382 176.000 0.097 0.000 1.386 192 Q CA 0.528 56.398 55.803 0.111 0.000 0.872 192 Q CB -1.418 27.405 28.738 0.141 0.000 1.151 192 Q HN 0.478 nan 8.270 nan 0.000 0.417 193 L N -1.276 119.976 121.223 0.050 0.000 2.251 193 L HA 0.608 4.949 4.340 0.002 0.000 0.244 193 L C 0.027 176.915 176.870 0.029 0.000 1.095 193 L CA -1.066 53.788 54.840 0.025 0.000 0.910 193 L CB 2.031 44.065 42.059 -0.043 0.000 1.516 193 L HN -0.037 nan 8.230 nan 0.000 0.429 194 S N -0.738 114.977 115.700 0.025 0.000 2.525 194 S HA 0.327 4.798 4.470 0.002 0.000 0.290 194 S C -0.539 174.065 174.600 0.006 0.000 1.152 194 S CA -0.603 57.608 58.200 0.018 0.000 1.072 194 S CB 1.472 64.683 63.200 0.018 0.000 1.027 194 S HN 0.527 nan 8.310 nan 0.000 0.500 195 T N 2.731 117.291 114.554 0.009 0.000 2.819 195 T HA 0.289 4.640 4.350 0.002 0.000 0.282 195 T C 1.493 176.188 174.700 -0.009 0.000 1.013 195 T CA 1.461 63.564 62.100 0.005 0.000 1.159 195 T CB -0.351 68.522 68.868 0.008 0.000 1.007 195 T HN 1.171 nan 8.240 nan 0.000 0.514 196 G N 3.000 111.790 108.800 -0.016 0.000 2.217 196 G HA2 -0.218 3.743 3.960 0.002 0.000 0.246 196 G HA3 -0.218 3.743 3.960 0.002 0.000 0.246 196 G C 0.029 174.890 174.900 -0.064 0.000 0.990 196 G CA 0.046 45.128 45.100 -0.031 0.000 0.627 196 G HN 0.714 nan 8.290 nan 0.000 0.522 197 E N 1.693 121.845 120.200 -0.079 0.000 2.404 197 E HA 0.336 4.687 4.350 0.002 0.000 0.261 197 E C -2.131 174.329 176.600 -0.233 0.000 1.074 197 E CA -1.439 54.859 56.400 -0.169 0.000 0.917 197 E CB 0.640 30.262 29.700 -0.129 0.000 0.965 197 E HN 0.202 nan 8.360 nan 0.000 0.433 198 P HA -0.016 nan 4.420 nan 0.000 0.270 198 P C -0.694 176.505 177.300 -0.168 0.000 1.223 198 P CA -0.217 62.681 63.100 -0.337 0.000 0.785 198 P CB 0.454 31.859 31.700 -0.492 0.000 0.923 199 C N 0.454 119.756 119.300 0.004 0.000 3.323 199 C HA 0.770 5.231 4.460 0.002 0.000 0.324 199 C C -1.168 173.938 174.990 0.192 0.000 1.428 199 C CA -1.029 58.076 59.018 0.144 0.000 1.368 199 C CB 0.444 28.268 27.740 0.141 0.000 1.731 199 C HN 0.460 nan 8.230 nan 0.000 0.455 200 L N 1.900 123.301 121.223 0.297 0.000 2.287 200 L HA 0.607 4.948 4.340 0.002 0.000 0.287 200 L C 0.032 177.146 176.870 0.407 0.000 1.022 200 L CA -0.258 54.770 54.840 0.314 0.000 0.814 200 L CB 0.797 43.003 42.059 0.244 0.000 1.217 200 L HN 0.772 nan 8.230 nan 0.000 0.420 201 R N 5.229 125.935 120.500 0.344 0.000 2.207 201 R HA 0.331 4.672 4.340 0.002 0.000 0.334 201 R C -1.468 175.115 176.300 0.473 0.000 1.013 201 R CA -0.580 55.732 56.100 0.353 0.000 0.858 201 R CB 1.038 31.480 30.300 0.236 0.000 1.094 201 R HN 0.600 nan 8.270 nan 0.000 0.457 202 Y N 2.009 122.534 120.300 0.376 0.000 2.391 202 Y HA 0.312 4.863 4.550 0.002 0.000 0.341 202 Y C -1.085 175.049 175.900 0.392 0.000 0.965 202 Y CA -1.091 57.268 58.100 0.433 0.000 1.067 202 Y CB 1.712 40.510 38.460 0.564 0.000 1.199 202 Y HN 0.673 nan 8.280 nan 0.000 0.450 203 H N 4.333 123.504 119.070 0.168 0.000 2.600 203 H HA 0.454 5.011 4.556 0.001 0.000 0.357 203 H C -1.485 173.882 175.328 0.065 0.000 1.106 203 H CA -0.506 55.655 56.048 0.187 0.000 1.193 203 H CB 1.691 31.556 29.762 0.171 0.000 1.594 203 H HN 0.772 nan 8.280 nan 0.000 0.526 204 Q N 3.302 122.943 119.800 -0.264 0.000 2.323 204 Q HA 0.402 4.743 4.340 0.002 0.000 0.271 204 Q C -1.417 174.441 176.000 -0.237 0.000 1.048 204 Q CA -0.872 54.817 55.803 -0.190 0.000 0.792 204 Q CB 1.916 30.559 28.738 -0.158 0.000 1.280 204 Q HN 0.729 nan 8.270 nan 0.000 0.441 205 T N 3.941 118.417 114.554 -0.130 0.000 2.786 205 T HA 0.507 4.858 4.350 0.002 0.000 0.283 205 T C -1.041 173.453 174.700 -0.344 0.000 0.992 205 T CA -0.226 61.792 62.100 -0.136 0.000 0.954 205 T CB 0.205 69.096 68.868 0.038 0.000 0.934 205 T HN 0.329 nan 8.240 nan 0.000 0.440 206 F N 2.464 122.147 119.950 -0.445 0.000 2.421 206 F HA 0.583 5.111 4.527 0.001 0.000 0.337 206 F C -0.146 175.186 175.800 -0.779 0.000 1.105 206 F CA -0.891 56.812 58.000 -0.496 0.000 1.049 206 F CB 1.120 39.745 39.000 -0.625 0.000 1.139 206 F HN 0.513 nan 8.300 nan 0.000 0.479 207 Y N -0.074 120.064 120.300 -0.269 0.000 2.485 207 Y HA 0.423 4.974 4.550 0.001 0.000 0.345 207 Y C 0.595 176.569 175.900 0.124 0.000 0.998 207 Y CA -1.294 56.673 58.100 -0.222 0.000 1.059 207 Y CB 1.842 39.787 38.460 -0.859 0.000 1.234 207 Y HN 0.652 nan 8.280 nan 0.000 0.461 208 T N -1.698 113.130 114.554 0.455 0.000 2.701 208 T HA 0.044 4.395 4.350 0.002 0.000 0.303 208 T C 0.990 175.828 174.700 0.231 0.000 1.030 208 T CA -0.540 61.746 62.100 0.311 0.000 1.010 208 T CB 0.605 69.596 68.868 0.204 0.000 1.007 208 T HN 0.886 nan 8.240 nan 0.000 0.532 209 M N 1.029 120.752 119.600 0.204 0.000 2.549 209 M HA -0.024 4.457 4.480 0.002 0.000 0.260 209 M C 1.489 177.919 176.300 0.218 0.000 1.076 209 M CA 1.077 56.510 55.300 0.221 0.000 1.090 209 M CB -0.384 32.315 32.600 0.164 0.000 1.418 209 M HN 0.937 nan 8.290 nan 0.000 0.486 210 T N -3.677 110.994 114.554 0.196 0.000 3.186 210 T HA 0.400 4.751 4.350 0.002 0.000 0.257 210 T C 1.125 175.964 174.700 0.231 0.000 1.029 210 T CA 0.195 62.405 62.100 0.183 0.000 0.916 210 T CB 0.046 68.995 68.868 0.134 0.000 1.041 210 T HN 0.523 nan 8.240 nan 0.000 0.562 211 G N 1.757 110.743 108.800 0.311 0.000 2.143 211 G HA2 -0.262 3.699 3.960 0.002 0.000 0.248 211 G HA3 -0.262 3.699 3.960 0.002 0.000 0.248 211 G C -0.136 174.998 174.900 0.390 0.000 0.991 211 G CA -0.157 45.164 45.100 0.369 0.000 0.689 211 G HN 0.626 nan 8.290 nan 0.000 0.522 212 K N 1.651 122.246 120.400 0.325 0.000 2.276 212 K HA 0.421 4.742 4.320 0.002 0.000 0.285 212 K C -2.365 174.403 176.600 0.280 0.000 1.062 212 K CA -1.738 54.728 56.287 0.298 0.000 0.918 212 K CB 1.751 34.396 32.500 0.242 0.000 1.055 212 K HN 0.107 nan 8.250 nan 0.000 0.477 213 P HA 0.044 nan 4.420 nan 0.000 0.282 213 P C -0.643 176.651 177.300 -0.010 0.000 1.262 213 P CA -0.275 62.615 63.100 -0.351 0.000 0.773 213 P CB 0.351 31.753 31.700 -0.498 0.000 0.879 214 F N 0.331 120.268 119.950 -0.021 0.000 2.784 214 F HA 0.504 5.032 4.527 0.002 0.000 0.323 214 F C -0.409 175.478 175.800 0.145 0.000 1.085 214 F CA -0.468 57.613 58.000 0.136 0.000 1.196 214 F CB 0.381 39.475 39.000 0.157 0.000 1.053 214 F HN 0.088 nan 8.300 nan 0.000 0.578 215 D N 0.918 121.071 120.400 -0.413 0.000 2.855 215 D HA 0.269 4.910 4.640 0.002 0.000 0.241 215 D C -1.516 174.682 176.300 -0.170 0.000 1.277 215 D CA -0.115 53.703 54.000 -0.303 0.000 0.918 215 D CB 2.205 42.774 40.800 -0.384 0.000 1.462 215 D HN -0.015 nan 8.370 nan 0.000 0.559 216 S N 2.635 118.270 115.700 -0.107 0.000 2.448 216 S HA 0.632 5.102 4.470 0.002 0.000 0.320 216 S C -0.989 173.589 174.600 -0.037 0.000 1.071 216 S CA -0.377 57.818 58.200 -0.009 0.000 1.113 216 S CB 0.320 63.590 63.200 0.117 0.000 0.972 216 S HN 0.310 nan 8.310 nan 0.000 0.465 217 S N 4.111 119.686 115.700 -0.208 0.000 2.502 217 S HA 0.471 4.942 4.470 0.002 0.000 0.304 217 S C -1.395 173.113 174.600 -0.153 0.000 1.097 217 S CA -0.864 57.279 58.200 -0.095 0.000 1.045 217 S CB 1.180 64.423 63.200 0.071 0.000 1.019 217 S HN 0.722 nan 8.310 nan 0.000 0.481 218 D N 2.499 122.976 120.400 0.127 0.000 2.278 218 D HA 0.489 5.130 4.640 0.002 0.000 0.245 218 D C -0.539 175.950 176.300 0.314 0.000 1.052 218 D CA -0.191 53.974 54.000 0.274 0.000 0.834 218 D CB 1.491 42.486 40.800 0.325 0.000 1.194 218 D HN 0.370 nan 8.370 nan 0.000 0.481 219 I N 1.491 122.245 120.570 0.308 0.000 2.465 219 I HA 0.294 4.465 4.170 0.002 0.000 0.291 219 I C -0.368 175.816 176.117 0.111 0.000 1.014 219 I CA -1.077 60.289 61.300 0.111 0.000 1.093 219 I CB 2.310 40.265 38.000 -0.074 0.000 1.267 219 I HN -0.095 nan 8.210 nan 0.000 0.431 220 V N 6.327 126.273 119.914 0.052 0.000 2.357 220 V HA 0.375 4.496 4.120 0.002 0.000 0.284 220 V C -0.360 175.730 176.094 -0.007 0.000 1.018 220 V CA -0.481 61.887 62.300 0.113 0.000 0.841 220 V CB 1.163 33.107 31.823 0.202 0.000 0.991 220 V HN 0.382 nan 8.190 nan 0.000 0.437 221 F N 2.506 122.567 119.950 0.184 0.000 2.384 221 F HA 0.378 4.906 4.527 0.002 0.000 0.338 221 F C 0.801 176.705 175.800 0.173 0.000 1.103 221 F CA -0.362 57.744 58.000 0.177 0.000 1.157 221 F CB 0.659 39.803 39.000 0.241 0.000 1.167 221 F HN 0.543 nan 8.300 nan 0.000 0.529 222 H N 2.854 122.068 119.070 0.241 0.000 2.975 222 H HA -0.026 4.531 4.556 0.002 0.000 0.303 222 H C 0.794 176.204 175.328 0.136 0.000 1.023 222 H CA -0.055 56.060 56.048 0.112 0.000 1.473 222 H CB 0.390 30.122 29.762 -0.050 0.000 1.498 222 H HN 0.664 nan 8.280 nan 0.000 0.549 223 Y N 3.544 123.829 120.300 -0.026 0.000 2.373 223 Y HA -0.015 4.536 4.550 0.002 0.000 0.293 223 Y C 1.663 177.635 175.900 0.120 0.000 1.129 223 Y CA 0.549 58.693 58.100 0.073 0.000 1.226 223 Y CB -0.011 38.457 38.460 0.014 0.000 1.000 223 Y HN 0.454 nan 8.280 nan 0.000 0.549 224 R N -0.360 119.855 120.500 -0.475 0.000 2.080 224 R HA 0.030 4.371 4.340 0.002 0.000 0.222 224 R C 1.714 178.020 176.300 0.011 0.000 1.107 224 R CA 1.384 57.297 56.100 -0.313 0.000 0.980 224 R CB -0.400 29.681 30.300 -0.365 0.000 0.879 224 R HN 0.570 nan 8.270 nan 0.000 0.439 225 H N -0.401 118.673 119.070 0.006 0.000 2.535 225 H HA 0.238 4.795 4.556 0.002 0.000 0.273 225 H C 0.099 175.334 175.328 -0.156 0.000 0.983 225 H CA -0.219 55.735 56.048 -0.155 0.000 1.238 225 H CB 0.491 30.055 29.762 -0.330 0.000 1.412 225 H HN 0.104 nan 8.280 nan 0.000 0.562 226 A N 1.611 124.417 122.820 -0.022 0.000 2.271 226 A HA 0.333 4.654 4.320 0.002 0.000 0.317 226 A C -0.485 176.790 177.584 -0.514 0.000 1.245 226 A CA -0.627 51.197 52.037 -0.354 0.000 0.857 226 A CB 0.715 19.544 19.000 -0.285 0.000 1.175 226 A HN 0.195 nan 8.150 nan 0.000 0.512 227 Q N 2.227 121.589 119.800 -0.729 0.000 2.274 227 Q HA 0.486 4.827 4.340 0.002 0.000 0.268 227 Q C -1.613 174.056 176.000 -0.552 0.000 1.015 227 Q CA -0.056 55.483 55.803 -0.439 0.000 0.775 227 Q CB 2.093 30.710 28.738 -0.201 0.000 1.256 227 Q HN 0.660 nan 8.270 nan 0.000 0.442 228 F N 1.337 121.208 119.950 -0.131 0.000 2.497 228 F HA 0.601 5.129 4.527 0.002 0.000 0.331 228 F C -0.364 175.452 175.800 0.027 0.000 1.060 228 F CA -0.945 56.976 58.000 -0.133 0.000 0.989 228 F CB 1.209 40.055 39.000 -0.257 0.000 1.245 228 F HN 0.414 nan 8.300 nan 0.000 0.486 229 Y N 1.812 122.166 120.300 0.090 0.000 2.479 229 Y HA 0.683 5.234 4.550 0.002 0.000 0.338 229 Y C -1.731 174.204 175.900 0.059 0.000 1.055 229 Y CA -1.563 56.565 58.100 0.048 0.000 1.023 229 Y CB 1.274 39.738 38.460 0.008 0.000 1.287 229 Y HN 0.451 nan 8.280 nan 0.000 0.447 230 I N 7.980 128.107 120.570 -0.738 0.000 2.466 230 I HA 0.407 4.578 4.170 0.002 0.000 0.289 230 I C -2.507 173.019 176.117 -0.985 0.000 1.026 230 I CA -2.023 58.875 61.300 -0.670 0.000 1.078 230 I CB 2.512 40.357 38.000 -0.258 0.000 1.249 230 I HN 0.474 nan 8.210 nan 0.000 0.429 231 P HA 0.192 nan 4.420 nan 0.000 0.258 231 P C -0.453 176.762 177.300 -0.142 0.000 1.647 231 P CA -0.234 62.674 63.100 -0.321 0.000 1.099 231 P CB 1.034 32.712 31.700 -0.035 0.000 1.604 232 S N 3.278 118.906 115.700 -0.120 0.000 2.610 232 S HA 0.506 4.977 4.470 0.002 0.000 0.273 232 S C -0.126 174.457 174.600 -0.028 0.000 1.274 232 S CA -0.282 57.878 58.200 -0.066 0.000 1.023 232 S CB 0.625 63.787 63.200 -0.063 0.000 0.962 232 S HN 0.251 nan 8.310 nan 0.000 0.523 233 K N 0.000 120.387 120.400 -0.022 0.000 2.780 233 K HA 0.000 4.321 4.320 0.002 0.000 0.191 233 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 233 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543