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 3ixt_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLRESGPA LVKPTQTLTL TcTFSGFSLS TAGMGWIRQP PGKALEWLAD DATA SEQUENCE IWWDDKKHYN PSLKDRLTIS KDTSKNQVVL KMDPADTATY YcARDMIFNF DATA SEQUENCE DVWGQGTTVT VSSASTKGPS VFPLAPSXXX XXXXTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.059 176.000 0.098 0.000 1.003 1 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 1 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 2 V N 2.734 122.717 119.914 0.115 0.000 2.540 2 V HA 0.369 4.583 4.120 0.157 0.000 0.297 2 V C 0.684 176.879 176.094 0.169 0.000 1.024 2 V CA 1.214 63.628 62.300 0.189 0.000 1.105 2 V CB 0.434 32.349 31.823 0.153 0.000 0.938 2 V HN 0.951 nan 8.190 nan 0.000 0.482 3 T N 3.839 118.516 114.554 0.205 0.000 2.916 3 T HA 0.868 5.312 4.350 0.157 0.000 0.292 3 T C -1.000 173.827 174.700 0.212 0.000 1.055 3 T CA -0.913 61.287 62.100 0.167 0.000 1.009 3 T CB 1.862 70.802 68.868 0.119 0.000 1.118 3 T HN 0.314 nan 8.240 nan 0.000 0.497 4 L N 0.683 122.003 121.223 0.162 0.000 2.493 4 L HA 0.651 5.085 4.340 0.157 0.000 0.265 4 L C -0.395 176.538 176.870 0.104 0.000 0.954 4 L CA -0.926 54.007 54.840 0.155 0.000 0.844 4 L CB 2.498 44.617 42.059 0.100 0.000 1.302 4 L HN 0.684 nan 8.230 nan 0.000 0.405 5 R N 2.079 122.633 120.500 0.091 0.000 2.483 5 R HA 0.487 4.921 4.340 0.157 0.000 0.303 5 R C -1.125 175.223 176.300 0.079 0.000 0.987 5 R CA -0.650 55.495 56.100 0.074 0.000 0.881 5 R CB 1.644 31.980 30.300 0.060 0.000 1.177 5 R HN 0.629 nan 8.270 nan 0.000 0.451 6 E N 1.215 121.466 120.200 0.085 0.000 2.373 6 E HA 0.264 4.708 4.350 0.157 0.000 0.263 6 E C -0.626 176.057 176.600 0.138 0.000 1.073 6 E CA -0.072 56.425 56.400 0.162 0.000 0.894 6 E CB 1.351 31.174 29.700 0.205 0.000 1.008 6 E HN 0.620 nan 8.360 nan 0.000 0.420 7 S N -0.191 115.605 115.700 0.159 0.000 2.537 7 S HA 0.900 5.464 4.470 0.157 0.000 0.270 7 S C -0.232 174.399 174.600 0.051 0.000 1.142 7 S CA -0.415 57.834 58.200 0.082 0.000 0.870 7 S CB 1.944 65.179 63.200 0.058 0.000 1.112 7 S HN 0.840 nan 8.310 nan 0.000 0.466 8 G N 0.860 109.666 108.800 0.010 0.000 2.315 8 G HA2 0.558 4.612 3.960 0.157 0.000 0.294 8 G HA3 0.558 4.612 3.960 0.157 0.000 0.294 8 G C -3.399 171.482 174.900 -0.031 0.000 1.300 8 G CA -0.671 44.410 45.100 -0.031 0.000 0.843 8 G HN 0.763 nan 8.290 nan 0.000 0.527 9 P HA 0.438 nan 4.420 nan 0.000 0.269 9 P C 0.663 177.948 177.300 -0.026 0.000 1.209 9 P CA 0.527 63.609 63.100 -0.030 0.000 0.776 9 P CB 1.596 33.273 31.700 -0.039 0.000 0.876 10 A N 2.556 125.373 122.820 -0.005 0.000 2.030 10 A HA 0.100 4.514 4.320 0.157 0.000 0.215 10 A C 0.750 178.331 177.584 -0.005 0.000 1.164 10 A CA 0.727 52.761 52.037 -0.005 0.000 0.697 10 A CB -0.254 18.750 19.000 0.007 0.000 0.827 10 A HN 0.498 nan 8.150 nan 0.000 0.457 11 L N -0.658 120.573 121.223 0.013 0.000 2.365 11 L HA 0.749 5.183 4.340 0.157 0.000 0.273 11 L C -1.048 175.840 176.870 0.031 0.000 1.000 11 L CA -0.808 54.053 54.840 0.035 0.000 0.819 11 L CB 2.132 44.237 42.059 0.076 0.000 1.284 11 L HN 0.029 nan 8.230 nan 0.000 0.418 12 V N 4.783 124.721 119.914 0.040 0.000 2.817 12 V HA 0.461 4.675 4.120 0.157 0.000 0.303 12 V C -0.653 175.465 176.094 0.039 0.000 1.151 12 V CA -0.761 61.553 62.300 0.023 0.000 0.929 12 V CB 2.147 33.963 31.823 -0.012 0.000 1.030 12 V HN 0.851 nan 8.190 nan 0.000 0.427 13 K N 6.298 126.718 120.400 0.034 0.000 2.276 13 K HA 0.371 4.785 4.320 0.157 0.000 0.259 13 K C -2.493 174.121 176.600 0.024 0.000 1.001 13 K CA -1.202 55.106 56.287 0.036 0.000 0.927 13 K CB 0.363 32.878 32.500 0.025 0.000 0.969 13 K HN 0.469 nan 8.250 nan 0.000 0.490 14 P HA -0.121 nan 4.420 nan 0.000 0.268 14 P C 0.259 177.563 177.300 0.008 0.000 1.208 14 P CA 0.610 63.722 63.100 0.020 0.000 0.777 14 P CB 0.512 32.225 31.700 0.022 0.000 0.875 15 T N -2.216 112.339 114.554 0.002 0.000 9.266 15 T HA -0.290 4.154 4.350 0.157 0.000 0.342 15 T C 0.401 175.092 174.700 -0.014 0.000 1.919 15 T CA 1.241 63.337 62.100 -0.006 0.000 2.973 15 T CB -2.155 66.710 68.868 -0.005 0.000 2.373 15 T HN 0.559 nan 8.240 nan 0.000 1.071 16 Q N 1.485 121.277 119.800 -0.013 0.000 2.443 16 Q HA 0.504 4.938 4.340 0.157 0.000 0.232 16 Q C 0.010 175.988 176.000 -0.038 0.000 1.026 16 Q CA 0.254 56.043 55.803 -0.023 0.000 0.924 16 Q CB 0.687 29.415 28.738 -0.017 0.000 1.256 16 Q HN 0.478 nan 8.270 nan 0.000 0.519 17 T N 1.658 116.182 114.554 -0.049 0.000 2.837 17 T HA 0.362 4.806 4.350 0.157 0.000 0.285 17 T C -0.725 173.918 174.700 -0.094 0.000 0.984 17 T CA -0.573 61.484 62.100 -0.072 0.000 1.049 17 T CB 0.524 69.350 68.868 -0.070 0.000 0.947 17 T HN 0.261 nan 8.240 nan 0.000 0.472 18 L N 3.627 124.770 121.223 -0.133 0.000 2.289 18 L HA 0.565 4.999 4.340 0.157 0.000 0.285 18 L C -0.222 176.519 176.870 -0.215 0.000 1.049 18 L CA 0.256 54.984 54.840 -0.187 0.000 0.804 18 L CB 1.243 43.143 42.059 -0.266 0.000 1.195 18 L HN 0.565 nan 8.230 nan 0.000 0.428 19 T N 6.674 121.109 114.554 -0.198 0.000 2.892 19 T HA 0.511 4.955 4.350 0.157 0.000 0.311 19 T C -0.322 174.249 174.700 -0.214 0.000 1.033 19 T CA -0.280 61.703 62.100 -0.195 0.000 0.991 19 T CB 0.328 69.122 68.868 -0.123 0.000 0.981 19 T HN 0.434 nan 8.240 nan 0.000 0.457 20 L N 2.609 123.634 121.223 -0.330 0.000 2.334 20 L HA 0.684 5.118 4.340 0.157 0.000 0.275 20 L C 0.314 177.102 176.870 -0.136 0.000 1.036 20 L CA -0.718 53.934 54.840 -0.314 0.000 0.807 20 L CB 1.711 43.358 42.059 -0.686 0.000 1.231 20 L HN 0.485 nan 8.230 nan 0.000 0.438 21 T N 0.715 115.346 114.554 0.128 0.000 2.848 21 T HA 0.228 4.672 4.350 0.157 0.000 0.285 21 T C -1.115 173.826 174.700 0.402 0.000 0.995 21 T CA -0.343 61.902 62.100 0.242 0.000 0.970 21 T CB 1.513 70.447 68.868 0.110 0.000 0.976 21 T HN 0.597 nan 8.240 nan 0.000 0.441 22 c N 4.309 123.177 118.600 0.446 0.000 2.264 22 c HA 0.647 5.311 4.570 0.157 0.000 0.322 22 c C 0.337 174.544 174.090 0.194 0.000 1.210 22 c CA -0.197 56.288 56.329 0.259 0.000 1.539 22 c CB -1.235 41.326 42.510 0.085 0.000 2.167 22 c HN 0.923 nan 8.230 nan 0.000 0.463 23 T N 7.082 121.698 114.554 0.103 0.000 2.767 23 T HA 0.622 5.066 4.350 0.157 0.000 0.284 23 T C -0.476 174.234 174.700 0.017 0.000 0.973 23 T CA -0.007 62.073 62.100 -0.034 0.000 0.996 23 T CB 0.398 69.233 68.868 -0.056 0.000 0.927 23 T HN 0.621 nan 8.240 nan 0.000 0.456 24 F N 0.436 120.349 119.950 -0.061 0.000 2.654 24 F HA 0.922 5.538 4.527 0.148 0.000 0.334 24 F C 0.005 175.732 175.800 -0.120 0.000 1.078 24 F CA -1.278 56.680 58.000 -0.071 0.000 0.986 24 F CB 1.281 40.233 39.000 -0.081 0.000 1.362 24 F HN 0.544 nan 8.300 nan 0.000 0.498 25 S N -1.631 114.190 115.700 0.202 0.000 2.625 25 S HA 0.710 5.274 4.470 0.157 0.000 0.271 25 S C 0.015 174.741 174.600 0.209 0.000 1.161 25 S CA -0.423 57.834 58.200 0.095 0.000 0.820 25 S CB 1.035 64.256 63.200 0.036 0.000 1.137 25 S HN 2.414 nan 8.310 nan 0.000 0.470 26 G N 0.023 108.918 108.800 0.159 0.000 2.258 26 G HA2 -0.091 3.963 3.960 0.157 0.000 0.233 26 G HA3 -0.091 3.963 3.960 0.157 0.000 0.233 26 G C -0.126 174.955 174.900 0.302 0.000 1.006 26 G CA 0.497 45.724 45.100 0.211 0.000 0.620 26 G HN 2.016 nan 8.290 nan 0.000 0.511 27 F N -0.391 119.640 119.950 0.135 0.000 2.686 27 F HA 0.854 5.382 4.527 0.002 0.000 0.311 27 F C -0.501 175.427 175.800 0.212 0.000 1.128 27 F CA -0.714 57.350 58.000 0.106 0.000 0.946 27 F CB 1.419 40.430 39.000 0.018 0.000 1.336 27 F HN 0.314 nan 8.300 nan 0.000 0.457 28 S N 1.731 117.500 115.700 0.115 0.000 2.501 28 S HA 0.456 5.020 4.470 0.157 0.000 0.301 28 S C 0.259 174.965 174.600 0.176 0.000 1.096 28 S CA -0.824 57.420 58.200 0.075 0.000 1.063 28 S CB 1.547 64.804 63.200 0.095 0.000 1.042 28 S HN 0.926 nan 8.310 nan 0.000 0.494 29 L N 3.787 125.124 121.223 0.190 0.000 2.395 29 L HA 0.020 4.454 4.340 0.157 0.000 0.218 29 L C 2.119 179.159 176.870 0.284 0.000 1.130 29 L CA 1.145 56.136 54.840 0.252 0.000 0.826 29 L CB -0.257 41.979 42.059 0.295 0.000 0.941 29 L HN 0.874 nan 8.230 nan 0.000 0.451 30 S N -2.387 113.451 115.700 0.229 0.000 2.522 30 S HA -0.017 4.547 4.470 0.157 0.000 0.227 30 S C 0.940 175.656 174.600 0.193 0.000 0.986 30 S CA -0.104 58.239 58.200 0.238 0.000 0.929 30 S CB -0.629 62.672 63.200 0.168 0.000 0.769 30 S HN 0.255 nan 8.310 nan 0.000 0.529 31 T N 3.508 118.133 114.554 0.118 0.000 2.901 31 T HA 0.541 4.985 4.350 0.157 0.000 0.301 31 T C 0.425 174.940 174.700 -0.309 0.000 1.012 31 T CA 0.037 62.126 62.100 -0.019 0.000 1.135 31 T CB 0.888 69.778 68.868 0.036 0.000 0.936 31 T HN 0.520 nan 8.240 nan 0.000 0.539 32 A N 2.348 124.822 122.820 -0.577 0.000 2.511 32 A HA 0.503 4.917 4.320 0.157 0.000 0.242 32 A C 1.607 178.479 177.584 -1.187 0.000 1.069 32 A CA 0.286 51.465 52.037 -1.429 0.000 0.763 32 A CB -0.769 17.783 19.000 -0.747 0.000 1.001 32 A HN 1.537 nan 8.150 nan 0.000 0.498 33 G N 0.623 108.269 108.800 -1.923 0.000 2.213 33 G HA2 -0.194 3.860 3.960 0.157 0.000 0.236 33 G HA3 -0.194 3.860 3.960 0.157 0.000 0.236 33 G C 0.179 174.980 174.900 -0.165 0.000 0.991 33 G CA 0.555 45.175 45.100 -0.800 0.000 0.629 33 G HN 0.839 nan 8.290 nan 0.000 0.517 34 M N 1.083 120.624 119.600 -0.099 0.000 2.288 34 M HA 0.660 5.234 4.480 0.157 0.000 0.334 34 M C 0.601 176.952 176.300 0.084 0.000 1.150 34 M CA 0.626 55.940 55.300 0.023 0.000 1.118 34 M CB 1.563 34.229 32.600 0.110 0.000 1.501 34 M HN 1.057 nan 8.290 nan 0.000 0.462 35 G N 1.829 110.598 108.800 -0.053 0.000 2.556 35 G HA2 0.467 4.521 3.960 0.157 0.000 0.294 35 G HA3 0.467 4.521 3.960 0.157 0.000 0.294 35 G C -2.571 172.132 174.900 -0.328 0.000 1.516 35 G CA -0.879 44.267 45.100 0.076 0.000 0.824 35 G HN 0.654 nan 8.290 nan 0.000 0.535 36 W N 0.088 121.296 121.300 -0.154 0.000 2.606 36 W HA 0.803 5.565 4.660 0.170 0.000 0.332 36 W C -0.108 176.288 176.519 -0.206 0.000 1.052 36 W CA -0.620 56.624 57.345 -0.168 0.000 1.223 36 W CB 2.118 31.531 29.460 -0.079 0.000 1.383 36 W HN 0.370 nan 8.180 nan 0.000 0.524 37 I N 3.154 123.804 120.570 0.135 0.000 2.656 37 I HA 0.476 4.740 4.170 0.157 0.000 0.292 37 I C -0.396 175.876 176.117 0.259 0.000 1.144 37 I CA -1.209 60.173 61.300 0.135 0.000 1.038 37 I CB 2.108 40.129 38.000 0.035 0.000 1.244 37 I HN 0.420 nan 8.210 nan 0.000 0.420 38 R N 4.083 124.647 120.500 0.107 0.000 2.854 38 R HA 0.758 5.192 4.340 0.157 0.000 0.271 38 R C -1.316 174.969 176.300 -0.026 0.000 0.994 38 R CA -0.920 55.090 56.100 -0.150 0.000 0.945 38 R CB 2.117 31.977 30.300 -0.733 0.000 1.194 38 R HN 0.634 nan 8.270 nan 0.000 0.476 39 Q N 2.165 121.925 119.800 -0.067 0.000 2.337 39 Q HA 0.415 4.849 4.340 0.157 0.000 0.264 39 Q C -2.577 173.395 176.000 -0.047 0.000 1.007 39 Q CA -2.167 53.647 55.803 0.017 0.000 0.727 39 Q CB 2.360 31.188 28.738 0.150 0.000 1.256 39 Q HN 0.459 nan 8.270 nan 0.000 0.467 40 P HA 0.162 nan 4.420 nan 0.000 0.272 40 P C -2.586 174.717 177.300 0.004 0.000 1.230 40 P CA -1.105 61.983 63.100 -0.021 0.000 0.788 40 P CB 0.012 31.712 31.700 -0.000 0.000 0.949 41 P HA 0.016 nan 4.420 nan 0.000 0.262 41 P C 0.805 178.119 177.300 0.024 0.000 1.182 41 P CA 1.245 64.356 63.100 0.018 0.000 0.761 41 P CB -0.176 31.541 31.700 0.028 0.000 0.795 42 G N 2.034 110.847 108.800 0.022 0.000 2.341 42 G HA2 -0.285 3.769 3.960 0.157 0.000 0.292 42 G HA3 -0.285 3.769 3.960 0.157 0.000 0.292 42 G C -0.063 174.851 174.900 0.024 0.000 1.021 42 G CA 0.279 45.393 45.100 0.023 0.000 0.905 42 G HN 0.561 nan 8.290 nan 0.000 0.508 43 K N -0.927 119.487 120.400 0.024 0.000 2.480 43 K HA 0.780 5.194 4.320 0.157 0.000 0.258 43 K C 0.545 177.163 176.600 0.029 0.000 0.990 43 K CA -0.485 55.818 56.287 0.027 0.000 0.857 43 K CB 1.866 34.383 32.500 0.028 0.000 1.384 43 K HN 0.416 nan 8.250 nan 0.000 0.446 44 A N 1.098 123.939 122.820 0.034 0.000 2.292 44 A HA 0.367 4.781 4.320 0.157 0.000 0.265 44 A C -0.176 177.440 177.584 0.054 0.000 1.133 44 A CA -0.293 51.766 52.037 0.038 0.000 0.807 44 A CB -0.055 18.971 19.000 0.042 0.000 1.102 44 A HN 0.574 nan 8.150 nan 0.000 0.502 45 L N 0.307 121.570 121.223 0.067 0.000 2.380 45 L HA 0.353 4.787 4.340 0.157 0.000 0.273 45 L C 0.589 177.542 176.870 0.139 0.000 1.138 45 L CA 0.169 55.072 54.840 0.106 0.000 0.832 45 L CB 0.679 42.808 42.059 0.117 0.000 1.124 45 L HN 0.820 nan 8.230 nan 0.000 0.454 46 E N 2.523 122.812 120.200 0.150 0.000 2.218 46 E HA 0.137 4.581 4.350 0.157 0.000 0.263 46 E C -1.487 175.251 176.600 0.230 0.000 0.879 46 E CA -0.827 55.678 56.400 0.175 0.000 0.762 46 E CB 1.209 30.975 29.700 0.110 0.000 1.166 46 E HN 0.481 nan 8.360 nan 0.000 0.415 47 W N 5.759 127.131 121.300 0.121 0.000 2.170 47 W HA 0.169 4.920 4.660 0.151 0.000 0.336 47 W C -0.577 176.032 176.519 0.151 0.000 1.283 47 W CA -0.109 57.315 57.345 0.132 0.000 1.224 47 W CB 0.679 30.240 29.460 0.169 0.000 1.132 47 W HN 0.628 nan 8.180 nan 0.000 0.571 48 L N 4.093 124.810 121.223 -0.843 0.000 2.586 48 L HA 0.579 5.013 4.340 0.157 0.000 0.204 48 L C 0.614 176.799 176.870 -1.141 0.000 1.053 48 L CA 1.006 55.440 54.840 -0.678 0.000 0.856 48 L CB -0.825 41.111 42.059 -0.204 0.000 1.192 48 L HN 0.593 nan 8.230 nan 0.000 0.484 49 A N -0.983 121.045 122.820 -1.321 0.000 2.567 49 A HA 0.612 5.026 4.320 0.157 0.000 0.291 49 A C -1.997 175.617 177.584 0.050 0.000 1.048 49 A CA -0.165 51.490 52.037 -0.636 0.000 0.661 49 A CB 1.073 19.942 19.000 -0.219 0.000 1.288 49 A HN 0.138 nan 8.150 nan 0.000 0.424 50 D N -0.520 120.055 120.400 0.292 0.000 2.677 50 D HA 0.744 5.478 4.640 0.157 0.000 0.298 50 D C -0.941 175.475 176.300 0.193 0.000 1.250 50 D CA -0.162 54.037 54.000 0.332 0.000 0.888 50 D CB 1.299 42.386 40.800 0.477 0.000 1.397 50 D HN 1.233 nan 8.370 nan 0.000 0.461 51 I N -1.194 119.415 120.570 0.066 0.000 2.908 51 I HA 0.592 4.856 4.170 0.157 0.000 0.300 51 I C -1.815 174.270 176.117 -0.054 0.000 1.385 51 I CA -0.660 60.707 61.300 0.112 0.000 1.004 51 I CB 1.673 39.741 38.000 0.113 0.000 1.309 51 I HN 0.482 nan 8.210 nan 0.000 0.449 52 W N 3.789 125.136 121.300 0.078 0.000 2.958 52 W HA 0.407 5.165 4.660 0.164 0.000 0.339 52 W C 0.398 176.984 176.519 0.111 0.000 1.174 52 W CA -0.250 57.169 57.345 0.123 0.000 1.064 52 W CB 0.204 29.664 29.460 -0.001 0.000 1.471 52 W HN 0.657 nan 8.180 nan 0.000 0.599 53 W N 0.780 122.259 121.300 0.298 0.000 2.465 53 W HA -0.108 4.659 4.660 0.178 0.000 0.268 53 W C 1.001 177.614 176.519 0.156 0.000 1.242 53 W CA 1.592 59.050 57.345 0.188 0.000 1.248 53 W CB -0.464 29.095 29.460 0.164 0.000 1.118 53 W HN 0.241 nan 8.180 nan 0.000 0.587 54 D N -0.320 119.631 120.400 -0.748 0.000 2.325 54 D HA -0.024 4.710 4.640 0.157 0.000 0.225 54 D C 0.471 176.618 176.300 -0.254 0.000 1.096 54 D CA 0.668 54.307 54.000 -0.603 0.000 0.844 54 D CB -0.731 39.533 40.800 -0.892 0.000 0.925 54 D HN 0.242 nan 8.370 nan 0.000 0.513 55 D N -0.398 119.943 120.400 -0.098 0.000 3.077 55 D HA -0.191 4.543 4.640 0.157 0.000 0.212 55 D C -0.544 175.743 176.300 -0.022 0.000 1.125 55 D CA 0.616 54.609 54.000 -0.013 0.000 0.970 55 D CB -1.089 39.703 40.800 -0.015 0.000 1.110 55 D HN 0.339 nan 8.370 nan 0.000 0.419 56 K N 0.679 121.046 120.400 -0.056 0.000 2.401 56 K HA 0.219 4.633 4.320 0.157 0.000 0.278 56 K C 0.174 176.781 176.600 0.012 0.000 1.018 56 K CA 0.356 56.585 56.287 -0.095 0.000 0.981 56 K CB 0.693 33.053 32.500 -0.233 0.000 0.933 56 K HN 0.093 nan 8.250 nan 0.000 0.477 57 K N 2.290 122.576 120.400 -0.189 0.000 2.375 57 K HA 0.389 4.803 4.320 0.157 0.000 0.249 57 K C -1.169 175.110 176.600 -0.534 0.000 0.942 57 K CA -0.906 55.247 56.287 -0.224 0.000 0.806 57 K CB 1.809 34.212 32.500 -0.161 0.000 1.227 57 K HN 0.521 nan 8.250 nan 0.000 0.430 58 H N 0.114 119.113 119.070 -0.119 0.000 2.768 58 H HA 0.466 5.115 4.556 0.154 0.000 0.371 58 H C -1.431 173.755 175.328 -0.237 0.000 1.151 58 H CA -0.591 55.481 56.048 0.039 0.000 1.165 58 H CB 1.320 31.318 29.762 0.393 0.000 1.722 58 H HN 0.414 nan 8.280 nan 0.000 0.543 59 Y N -0.170 120.364 120.300 0.391 0.000 2.553 59 Y HA 0.221 4.867 4.550 0.160 0.000 0.347 59 Y C -0.095 175.891 175.900 0.143 0.000 1.019 59 Y CA -1.190 56.956 58.100 0.077 0.000 1.032 59 Y CB 1.495 39.975 38.460 0.033 0.000 1.284 59 Y HN 0.564 nan 8.280 nan 0.000 0.466 60 N N 3.424 122.160 118.700 0.059 0.000 2.411 60 N HA 0.177 5.011 4.740 0.157 0.000 0.259 60 N C -2.079 173.539 175.510 0.179 0.000 1.103 60 N CA -2.047 51.130 53.050 0.211 0.000 0.954 60 N CB 1.266 39.808 38.487 0.091 0.000 1.085 60 N HN 0.315 nan 8.380 nan 0.000 0.485 61 P HA -0.120 nan 4.420 nan 0.000 0.217 61 P C 1.039 178.396 177.300 0.095 0.000 1.148 61 P CA 1.176 64.359 63.100 0.138 0.000 0.834 61 P CB 0.332 32.115 31.700 0.138 0.000 0.783 62 S N -0.558 115.204 115.700 0.102 0.000 2.370 62 S HA -0.091 4.473 4.470 0.157 0.000 0.226 62 S C 1.285 175.916 174.600 0.052 0.000 1.033 62 S CA 1.027 59.272 58.200 0.076 0.000 1.011 62 S CB -0.798 62.454 63.200 0.086 0.000 0.852 62 S HN 0.186 nan 8.310 nan 0.000 0.457 63 L N 0.999 122.250 121.223 0.047 0.000 3.036 63 L HA 0.374 4.808 4.340 0.157 0.000 0.237 63 L C -0.159 176.708 176.870 -0.005 0.000 1.319 63 L CA -0.259 54.593 54.840 0.021 0.000 1.112 63 L CB -0.006 42.063 42.059 0.017 0.000 1.480 63 L HN -0.043 nan 8.230 nan 0.000 0.506 64 K N 1.167 121.567 120.400 0.000 0.000 2.259 64 K HA 0.286 4.700 4.320 0.157 0.000 0.249 64 K C -0.595 175.986 176.600 -0.031 0.000 0.942 64 K CA -0.574 55.693 56.287 -0.033 0.000 0.816 64 K CB 1.299 33.798 32.500 -0.002 0.000 1.155 64 K HN 0.004 nan 8.250 nan 0.000 0.428 65 D N 2.975 123.341 120.400 -0.056 0.000 2.781 65 D HA 0.179 4.913 4.640 0.157 0.000 0.254 65 D C -0.120 176.104 176.300 -0.125 0.000 1.213 65 D CA -0.335 53.600 54.000 -0.109 0.000 0.994 65 D CB 0.361 41.099 40.800 -0.104 0.000 1.019 65 D HN 0.476 nan 8.370 nan 0.000 0.514 66 R N -0.087 120.343 120.500 -0.117 0.000 2.397 66 R HA 0.232 4.666 4.340 0.157 0.000 0.241 66 R C -0.301 175.918 176.300 -0.135 0.000 0.914 66 R CA -0.496 55.541 56.100 -0.104 0.000 1.071 66 R CB 0.504 30.766 30.300 -0.064 0.000 1.116 66 R HN 0.130 nan 8.270 nan 0.000 0.524 67 L N 0.728 121.829 121.223 -0.203 0.000 2.317 67 L HA 0.415 4.849 4.340 0.157 0.000 0.281 67 L C -0.223 176.473 176.870 -0.291 0.000 1.024 67 L CA -0.056 54.668 54.840 -0.193 0.000 0.810 67 L CB 2.021 44.036 42.059 -0.074 0.000 1.240 67 L HN -0.109 nan 8.230 nan 0.000 0.427 68 T N 4.251 118.750 114.554 -0.091 0.000 3.031 68 T HA 0.551 4.995 4.350 0.157 0.000 0.305 68 T C -0.614 174.151 174.700 0.109 0.000 0.985 68 T CA -0.235 61.862 62.100 -0.004 0.000 1.008 68 T CB 1.239 70.073 68.868 -0.057 0.000 1.005 68 T HN 0.400 nan 8.240 nan 0.000 0.444 69 I N 3.508 124.246 120.570 0.281 0.000 2.474 69 I HA 0.730 4.994 4.170 0.157 0.000 0.294 69 I C -0.308 175.889 176.117 0.133 0.000 1.005 69 I CA -0.210 61.185 61.300 0.158 0.000 1.113 69 I CB 1.237 39.315 38.000 0.129 0.000 1.289 69 I HN 0.809 nan 8.210 nan 0.000 0.436 70 S N 6.457 122.221 115.700 0.106 0.000 2.638 70 S HA 0.688 5.252 4.470 0.157 0.000 0.274 70 S C -1.220 173.453 174.600 0.123 0.000 1.157 70 S CA -0.901 57.359 58.200 0.100 0.000 0.826 70 S CB 2.222 65.464 63.200 0.069 0.000 1.139 70 S HN 0.733 nan 8.310 nan 0.000 0.474 71 K N -0.178 120.291 120.400 0.114 0.000 2.444 71 K HA 0.734 5.148 4.320 0.157 0.000 0.252 71 K C -1.993 174.666 176.600 0.099 0.000 0.993 71 K CA -0.754 55.614 56.287 0.134 0.000 0.847 71 K CB 1.997 34.593 32.500 0.160 0.000 1.340 71 K HN 0.492 nan 8.250 nan 0.000 0.446 72 D N 1.141 121.597 120.400 0.093 0.000 2.328 72 D HA 0.171 4.905 4.640 0.157 0.000 0.243 72 D C -0.127 176.195 176.300 0.038 0.000 1.324 72 D CA -0.343 53.689 54.000 0.053 0.000 0.966 72 D CB 1.526 42.341 40.800 0.026 0.000 1.324 72 D HN 0.615 nan 8.370 nan 0.000 0.549 73 T N 0.156 114.749 114.554 0.064 0.000 2.897 73 T HA -0.106 4.338 4.350 0.157 0.000 0.271 73 T C 1.865 176.562 174.700 -0.004 0.000 1.084 73 T CA 1.174 63.310 62.100 0.060 0.000 1.123 73 T CB 0.209 69.136 68.868 0.099 0.000 0.865 73 T HN 0.246 nan 8.240 nan 0.000 0.496 74 S N 1.592 117.288 115.700 -0.006 0.000 2.359 74 S HA -0.086 4.478 4.470 0.157 0.000 0.224 74 S C 1.765 176.326 174.600 -0.066 0.000 1.035 74 S CA 1.114 59.298 58.200 -0.025 0.000 1.018 74 S CB -0.138 63.054 63.200 -0.013 0.000 0.876 74 S HN 0.592 nan 8.310 nan 0.000 0.448 75 K N 0.794 121.143 120.400 -0.085 0.000 2.372 75 K HA 0.251 4.665 4.320 0.157 0.000 0.200 75 K C -0.224 176.225 176.600 -0.251 0.000 1.022 75 K CA -0.165 56.046 56.287 -0.128 0.000 1.125 75 K CB 0.129 32.576 32.500 -0.088 0.000 0.855 75 K HN 0.036 nan 8.250 nan 0.000 0.524 76 N N 2.983 121.488 118.700 -0.324 0.000 2.725 76 N HA -0.186 4.648 4.740 0.157 0.000 0.251 76 N C -1.228 173.708 175.510 -0.958 0.000 1.031 76 N CA 1.142 53.725 53.050 -0.778 0.000 0.720 76 N CB -0.991 36.919 38.487 -0.961 0.000 0.930 76 N HN 0.627 nan 8.380 nan 0.000 0.543 77 Q N -2.585 117.029 119.800 -0.310 0.000 2.416 77 Q HA 0.765 5.199 4.340 0.157 0.000 0.281 77 Q C -1.197 174.908 176.000 0.176 0.000 1.067 77 Q CA -1.002 54.770 55.803 -0.052 0.000 0.809 77 Q CB 2.001 30.710 28.738 -0.049 0.000 1.418 77 Q HN -0.056 nan 8.270 nan 0.000 0.411 78 V N 1.261 121.348 119.914 0.289 0.000 2.680 78 V HA 0.591 4.805 4.120 0.157 0.000 0.309 78 V C -0.744 175.562 176.094 0.353 0.000 1.052 78 V CA -0.730 61.767 62.300 0.328 0.000 0.908 78 V CB 2.039 34.107 31.823 0.407 0.000 1.001 78 V HN 0.688 nan 8.190 nan 0.000 0.431 79 V N 4.937 124.983 119.914 0.219 0.000 2.604 79 V HA 0.563 4.777 4.120 0.157 0.000 0.305 79 V C -0.755 175.283 176.094 -0.093 0.000 1.043 79 V CA -0.621 61.721 62.300 0.070 0.000 0.888 79 V CB 1.838 33.672 31.823 0.018 0.000 0.995 79 V HN 0.668 nan 8.190 nan 0.000 0.429 80 L N 5.363 126.336 121.223 -0.417 0.000 2.341 80 L HA 0.657 5.091 4.340 0.157 0.000 0.278 80 L C -0.378 176.242 176.870 -0.416 0.000 1.005 80 L CA 0.034 54.545 54.840 -0.549 0.000 0.818 80 L CB 1.472 42.812 42.059 -1.199 0.000 1.259 80 L HN 0.587 nan 8.230 nan 0.000 0.418 81 K N 5.443 125.690 120.400 -0.255 0.000 2.221 81 K HA 0.848 5.262 4.320 0.157 0.000 0.243 81 K C -1.163 175.323 176.600 -0.189 0.000 0.968 81 K CA -0.854 55.309 56.287 -0.207 0.000 0.846 81 K CB 1.875 34.294 32.500 -0.135 0.000 1.141 81 K HN 0.472 nan 8.250 nan 0.000 0.434 82 M N 1.284 120.875 119.600 -0.015 0.000 2.523 82 M HA 0.203 4.777 4.480 0.157 0.000 0.287 82 M C -1.887 174.422 176.300 0.015 0.000 1.160 82 M CA -0.700 54.599 55.300 -0.002 0.000 0.902 82 M CB 2.104 34.699 32.600 -0.009 0.000 1.752 82 M HN 0.699 nan 8.290 nan 0.000 0.504 83 D N 2.193 122.611 120.400 0.030 0.000 2.527 83 D HA 0.503 5.237 4.640 0.157 0.000 0.233 83 D C -2.153 174.177 176.300 0.051 0.000 1.063 83 D CA -1.522 52.499 54.000 0.036 0.000 0.880 83 D CB 3.418 44.237 40.800 0.032 0.000 1.457 83 D HN 0.110 nan 8.370 nan 0.000 0.475 84 P HA -0.127 nan 4.420 nan 0.000 0.217 84 P C 0.828 178.169 177.300 0.068 0.000 1.148 84 P CA 1.392 64.533 63.100 0.068 0.000 0.834 84 P CB 0.153 31.891 31.700 0.063 0.000 0.783 85 A N -0.788 122.066 122.820 0.058 0.000 2.168 85 A HA -0.135 4.279 4.320 0.157 0.000 0.215 85 A C 1.770 179.392 177.584 0.063 0.000 1.152 85 A CA 1.282 53.352 52.037 0.055 0.000 0.716 85 A CB -0.899 18.128 19.000 0.045 0.000 0.794 85 A HN 0.100 nan 8.150 nan 0.000 0.465 86 D N -0.110 120.337 120.400 0.078 0.000 2.355 86 D HA -0.002 4.732 4.640 0.157 0.000 0.218 86 D C 0.077 176.472 176.300 0.158 0.000 1.004 86 D CA 0.481 54.551 54.000 0.117 0.000 0.880 86 D CB -0.158 40.710 40.800 0.114 0.000 0.911 86 D HN 0.195 nan 8.370 nan 0.000 0.528 87 T N 1.551 116.174 114.554 0.115 0.000 2.831 87 T HA 0.345 4.789 4.350 0.157 0.000 0.291 87 T C 0.242 174.990 174.700 0.080 0.000 0.981 87 T CA 0.195 62.363 62.100 0.114 0.000 1.174 87 T CB 0.653 69.575 68.868 0.089 0.000 0.929 87 T HN 0.169 nan 8.240 nan 0.000 0.532 88 A N 3.433 126.311 122.820 0.095 0.000 2.456 88 A HA 0.625 5.039 4.320 0.157 0.000 0.294 88 A C -0.473 177.080 177.584 -0.051 0.000 1.057 88 A CA -0.964 51.041 52.037 -0.054 0.000 0.623 88 A CB 0.841 19.687 19.000 -0.257 0.000 1.338 88 A HN 0.533 nan 8.150 nan 0.000 0.464 89 T N 1.286 115.740 114.554 -0.166 0.000 2.767 89 T HA 0.596 5.040 4.350 0.157 0.000 0.288 89 T C -1.373 173.107 174.700 -0.366 0.000 0.963 89 T CA 0.479 62.465 62.100 -0.190 0.000 1.019 89 T CB -0.056 68.677 68.868 -0.224 0.000 0.923 89 T HN 0.328 nan 8.240 nan 0.000 0.468 90 Y N 2.391 122.564 120.300 -0.212 0.000 2.341 90 Y HA 0.520 5.162 4.550 0.154 0.000 0.337 90 Y C -0.341 175.494 175.900 -0.109 0.000 1.014 90 Y CA -0.953 57.129 58.100 -0.030 0.000 1.111 90 Y CB 0.971 39.509 38.460 0.131 0.000 1.194 90 Y HN 0.582 nan 8.280 nan 0.000 0.462 91 Y N 1.586 122.064 120.300 0.298 0.000 2.468 91 Y HA 0.590 5.233 4.550 0.154 0.000 0.342 91 Y C 0.141 175.886 175.900 -0.259 0.000 1.021 91 Y CA -1.280 56.880 58.100 0.100 0.000 1.079 91 Y CB 1.453 40.043 38.460 0.218 0.000 1.226 91 Y HN 0.728 nan 8.280 nan 0.000 0.460 92 c N 0.568 118.921 118.600 -0.411 0.000 2.470 92 c HA 1.040 5.704 4.570 0.157 0.000 0.341 92 c C -0.274 173.442 174.090 -0.623 0.000 1.190 92 c CA -0.794 54.994 56.329 -0.901 0.000 1.904 92 c CB 0.663 42.420 42.510 -1.256 0.000 2.354 92 c HN 1.086 nan 8.230 nan 0.000 0.509 93 A N 2.021 124.412 122.820 -0.716 0.000 2.594 93 A HA 0.758 5.172 4.320 0.157 0.000 0.296 93 A C -0.721 176.664 177.584 -0.332 0.000 1.061 93 A CA -0.527 51.113 52.037 -0.662 0.000 0.689 93 A CB 1.161 19.303 19.000 -1.430 0.000 1.280 93 A HN 1.056 nan 8.150 nan 0.000 0.406 94 R N 0.885 121.223 120.500 -0.270 0.000 2.615 94 R HA 0.489 4.923 4.340 0.157 0.000 0.270 94 R C -1.473 174.681 176.300 -0.243 0.000 1.081 94 R CA 0.134 56.030 56.100 -0.339 0.000 1.154 94 R CB 1.036 30.964 30.300 -0.620 0.000 1.063 94 R HN 0.855 nan 8.270 nan 0.000 0.519 95 D N 1.643 121.821 120.400 -0.370 0.000 2.655 95 D HA 0.389 5.123 4.640 0.157 0.000 0.229 95 D C -1.096 174.983 176.300 -0.368 0.000 1.229 95 D CA -0.403 53.339 54.000 -0.429 0.000 0.807 95 D CB 1.478 41.908 40.800 -0.617 0.000 1.514 95 D HN 0.430 nan 8.370 nan 0.000 0.444 96 M N 2.310 121.778 119.600 -0.220 0.000 2.572 96 M HA 0.394 4.968 4.480 0.157 0.000 0.299 96 M C 0.965 177.316 176.300 0.085 0.000 1.205 96 M CA -0.893 54.380 55.300 -0.046 0.000 0.876 96 M CB 2.702 35.345 32.600 0.072 0.000 1.728 96 M HN 0.492 nan 8.290 nan 0.000 0.458 97 I N 0.255 120.896 120.570 0.117 0.000 2.928 97 I HA -0.078 4.186 4.170 0.157 0.000 0.266 97 I C 0.883 176.910 176.117 -0.150 0.000 1.234 97 I CA 1.323 62.649 61.300 0.042 0.000 1.483 97 I CB 0.141 38.120 38.000 -0.034 0.000 1.097 97 I HN 0.628 nan 8.210 nan 0.000 0.455 98 F N 2.662 122.626 119.950 0.023 0.000 2.365 98 F HA -0.071 4.539 4.527 0.138 0.000 0.300 98 F C 1.573 177.356 175.800 -0.029 0.000 1.090 98 F CA 0.746 58.736 58.000 -0.017 0.000 1.408 98 F CB -0.550 38.425 39.000 -0.041 0.000 1.060 98 F HN 0.406 nan 8.300 nan 0.000 0.534 99 N N -1.237 117.533 118.700 0.117 0.000 3.533 99 N HA 0.083 4.917 4.740 0.157 0.000 0.283 99 N C -0.956 174.524 175.510 -0.050 0.000 1.320 99 N CA -0.551 52.516 53.050 0.028 0.000 0.767 99 N CB 0.146 38.647 38.487 0.023 0.000 3.539 99 N HN -0.079 nan 8.380 nan 0.000 0.417 100 F N 2.518 122.444 119.950 -0.041 0.000 2.377 100 F HA 0.240 4.856 4.527 0.148 0.000 0.360 100 F C 1.277 177.113 175.800 0.061 0.000 1.147 100 F CA -0.700 57.209 58.000 -0.153 0.000 1.170 100 F CB 0.550 39.261 39.000 -0.483 0.000 1.339 100 F HN 0.382 nan 8.300 nan 0.000 0.552 101 D N 1.020 121.474 120.400 0.090 0.000 2.213 101 D HA -0.040 4.694 4.640 0.157 0.000 0.205 101 D C 0.318 176.724 176.300 0.176 0.000 0.961 101 D CA 0.841 54.907 54.000 0.110 0.000 0.853 101 D CB 0.130 40.927 40.800 -0.005 0.000 0.967 101 D HN 0.184 nan 8.370 nan 0.000 0.496 102 V N 0.348 120.327 119.914 0.109 0.000 2.588 102 V HA 0.389 4.603 4.120 0.157 0.000 0.304 102 V C -1.258 174.907 176.094 0.118 0.000 1.042 102 V CA -0.998 61.392 62.300 0.150 0.000 0.877 102 V CB 1.851 33.689 31.823 0.024 0.000 0.996 102 V HN 0.044 nan 8.190 nan 0.000 0.425 103 W N 1.673 122.955 121.300 -0.031 0.000 2.706 103 W HA 0.773 5.526 4.660 0.156 0.000 0.346 103 W C 0.681 177.202 176.519 0.004 0.000 1.071 103 W CA -0.539 56.779 57.345 -0.046 0.000 1.206 103 W CB 1.590 30.994 29.460 -0.094 0.000 1.413 103 W HN 0.787 nan 8.180 nan 0.000 0.542 104 G N 0.221 109.162 108.800 0.235 0.000 2.621 104 G HA2 0.178 4.232 3.960 0.157 0.000 0.271 104 G HA3 0.178 4.232 3.960 0.157 0.000 0.271 104 G C 0.160 175.241 174.900 0.302 0.000 1.236 104 G CA -0.416 44.803 45.100 0.199 0.000 0.958 104 G HN 0.605 nan 8.290 nan 0.000 0.512 105 Q N -0.578 119.348 119.800 0.209 0.000 2.432 105 Q HA 0.259 4.693 4.340 0.157 0.000 0.205 105 Q C 1.218 177.339 176.000 0.200 0.000 0.945 105 Q CA 0.567 56.493 55.803 0.205 0.000 0.924 105 Q CB 0.208 29.013 28.738 0.112 0.000 1.016 105 Q HN 1.014 nan 8.270 nan 0.000 0.503 106 G N 0.553 109.418 108.800 0.108 0.000 2.705 106 G HA2 -0.186 3.868 3.960 0.157 0.000 0.686 106 G HA3 -0.186 3.868 3.960 0.157 0.000 0.686 106 G C -0.724 174.112 174.900 -0.107 0.000 1.285 106 G CA -0.254 44.714 45.100 -0.220 0.000 0.800 106 G HN 0.062 nan 8.290 nan 0.000 0.611 107 T N 0.367 114.871 114.554 -0.084 0.000 2.893 107 T HA 0.755 5.199 4.350 0.157 0.000 0.293 107 T C 0.187 174.894 174.700 0.010 0.000 1.027 107 T CA 0.402 62.497 62.100 -0.009 0.000 0.988 107 T CB 1.458 70.355 68.868 0.048 0.000 1.043 107 T HN 1.004 nan 8.240 nan 0.000 0.461 108 T N 3.277 117.830 114.554 -0.003 0.000 2.799 108 T HA 0.614 5.058 4.350 0.157 0.000 0.286 108 T C -0.620 174.104 174.700 0.039 0.000 0.973 108 T CA -0.489 61.619 62.100 0.012 0.000 1.035 108 T CB 1.111 69.954 68.868 -0.042 0.000 0.932 108 T HN 0.436 nan 8.240 nan 0.000 0.469 109 V N 3.595 123.572 119.914 0.106 0.000 2.483 109 V HA 0.473 4.687 4.120 0.157 0.000 0.297 109 V C 0.038 176.179 176.094 0.078 0.000 1.027 109 V CA -0.735 61.612 62.300 0.078 0.000 0.855 109 V CB 2.041 33.905 31.823 0.068 0.000 0.995 109 V HN 0.967 nan 8.190 nan 0.000 0.424 110 T N 4.254 118.826 114.554 0.029 0.000 2.797 110 T HA 0.520 4.964 4.350 0.157 0.000 0.279 110 T C -0.370 174.371 174.700 0.068 0.000 0.991 110 T CA -0.369 61.754 62.100 0.038 0.000 0.979 110 T CB 1.706 70.552 68.868 -0.038 0.000 0.943 110 T HN 0.316 nan 8.240 nan 0.000 0.444 111 V N 3.497 123.466 119.914 0.093 0.000 2.333 111 V HA 0.698 4.912 4.120 0.157 0.000 0.274 111 V C 0.070 176.239 176.094 0.126 0.000 1.028 111 V CA -0.191 62.164 62.300 0.092 0.000 0.851 111 V CB 0.989 32.855 31.823 0.072 0.000 1.000 111 V HN 0.930 nan 8.190 nan 0.000 0.456 112 S N 2.732 118.520 115.700 0.147 0.000 2.547 112 S HA 0.358 4.922 4.470 0.157 0.000 0.270 112 S C 0.823 175.497 174.600 0.123 0.000 1.150 112 S CA 0.135 58.439 58.200 0.172 0.000 0.850 112 S CB 2.164 65.576 63.200 0.353 0.000 1.118 112 S HN 0.863 nan 8.310 nan 0.000 0.461 113 S N 2.285 118.024 115.700 0.065 0.000 2.496 113 S HA 0.377 4.941 4.470 0.157 0.000 0.224 113 S C 0.970 175.576 174.600 0.010 0.000 0.996 113 S CA 0.369 58.588 58.200 0.032 0.000 0.927 113 S CB -0.411 62.792 63.200 0.006 0.000 0.774 113 S HN 1.187 nan 8.310 nan 0.000 0.524 114 A N 2.350 125.154 122.820 -0.027 0.000 2.448 114 A HA 0.544 4.958 4.320 0.157 0.000 0.239 114 A C 0.711 178.306 177.584 0.018 0.000 1.080 114 A CA 0.038 51.991 52.037 -0.141 0.000 0.779 114 A CB 0.031 18.695 19.000 -0.559 0.000 1.026 114 A HN 0.758 nan 8.150 nan 0.000 0.499 115 S N 0.496 116.193 115.700 -0.005 0.000 2.687 115 S HA 0.599 5.163 4.470 0.157 0.000 0.283 115 S C 0.166 174.888 174.600 0.202 0.000 1.170 115 S CA -0.424 57.832 58.200 0.093 0.000 1.008 115 S CB 0.910 64.132 63.200 0.038 0.000 1.026 115 S HN 0.726 nan 8.310 nan 0.000 0.541 116 T N 1.919 116.594 114.554 0.203 0.000 2.926 116 T HA 0.327 4.771 4.350 0.157 0.000 0.307 116 T C -0.085 174.700 174.700 0.142 0.000 1.059 116 T CA -0.097 62.137 62.100 0.223 0.000 1.122 116 T CB 0.147 69.088 68.868 0.121 0.000 0.972 116 T HN 0.698 nan 8.240 nan 0.000 0.545 117 K N 1.196 121.693 120.400 0.163 0.000 2.513 117 K HA 0.551 4.965 4.320 0.157 0.000 0.251 117 K C 0.001 176.613 176.600 0.020 0.000 0.939 117 K CA -0.771 55.567 56.287 0.086 0.000 0.793 117 K CB 1.535 34.105 32.500 0.117 0.000 1.241 117 K HN 0.741 nan 8.250 nan 0.000 0.431 118 G N 3.543 112.303 108.800 -0.068 0.000 2.527 118 G HA2 0.349 4.403 3.960 0.157 0.000 0.248 118 G HA3 0.349 4.403 3.960 0.157 0.000 0.248 118 G C -2.533 172.392 174.900 0.041 0.000 1.231 118 G CA -1.035 43.986 45.100 -0.132 0.000 0.838 118 G HN 0.396 nan 8.290 nan 0.000 0.570 119 P HA 0.307 nan 4.420 nan 0.000 0.276 119 P C -0.475 176.812 177.300 -0.021 0.000 1.252 119 P CA -0.465 62.718 63.100 0.137 0.000 0.802 119 P CB 1.278 33.032 31.700 0.090 0.000 1.035 120 S N 0.098 115.744 115.700 -0.090 0.000 2.451 120 S HA 0.431 4.995 4.470 0.157 0.000 0.301 120 S C -0.406 173.859 174.600 -0.559 0.000 1.116 120 S CA -0.607 57.377 58.200 -0.360 0.000 1.093 120 S CB 0.737 63.679 63.200 -0.430 0.000 1.017 120 S HN 0.119 nan 8.310 nan 0.000 0.482 121 V N 4.712 124.278 119.914 -0.579 0.000 2.313 121 V HA 0.473 4.687 4.120 0.157 0.000 0.278 121 V C -1.065 174.771 176.094 -0.430 0.000 1.017 121 V CA -0.497 61.558 62.300 -0.408 0.000 0.823 121 V CB -0.093 31.605 31.823 -0.208 0.000 1.010 121 V HN 0.701 nan 8.190 nan 0.000 0.443 122 F N 5.788 125.766 119.950 0.046 0.000 2.470 122 F HA 0.684 5.306 4.527 0.157 0.000 0.329 122 F C -2.265 173.571 175.800 0.061 0.000 1.072 122 F CA -3.172 54.857 58.000 0.049 0.000 0.989 122 F CB 1.307 40.338 39.000 0.052 0.000 1.193 122 F HN 0.267 nan 8.300 nan 0.000 0.481 123 P HA 0.324 nan 4.420 nan 0.000 0.285 123 P C -0.912 176.493 177.300 0.176 0.000 1.259 123 P CA -0.277 62.937 63.100 0.191 0.000 0.794 123 P CB 0.799 32.593 31.700 0.156 0.000 0.940 124 L N 2.323 123.650 121.223 0.174 0.000 2.287 124 L HA 0.525 4.959 4.340 0.157 0.000 0.280 124 L C 0.629 177.563 176.870 0.106 0.000 1.055 124 L CA -0.762 54.158 54.840 0.133 0.000 0.863 124 L CB 0.577 42.722 42.059 0.143 0.000 1.245 124 L HN 0.364 nan 8.230 nan 0.000 0.432 125 A N 5.314 128.182 122.820 0.080 0.000 2.354 125 A HA 0.682 5.096 4.320 0.157 0.000 0.269 125 A C -2.244 175.360 177.584 0.033 0.000 1.109 125 A CA -1.095 50.979 52.037 0.061 0.000 0.800 125 A CB -0.065 18.969 19.000 0.057 0.000 1.045 125 A HN 0.403 nan 8.150 nan 0.000 0.489 126 P HA 0.465 nan 4.420 nan 0.000 0.274 126 P C -0.238 177.064 177.300 0.002 0.000 1.231 126 P CA -0.109 62.986 63.100 -0.009 0.000 0.790 126 P CB 1.201 32.878 31.700 -0.038 0.000 0.951 136 A N 1.904 124.694 122.820 -0.049 0.000 2.365 136 A HA 0.986 5.400 4.320 0.157 0.000 0.318 136 A C -0.255 177.272 177.584 -0.095 0.000 1.091 136 A CA -0.558 51.443 52.037 -0.060 0.000 0.763 136 A CB 1.340 20.305 19.000 -0.059 0.000 1.248 136 A HN 1.223 nan 8.150 nan 0.000 0.442 137 A N 1.213 123.988 122.820 -0.075 0.000 2.325 137 A HA 0.884 5.298 4.320 0.157 0.000 0.333 137 A C -0.572 176.955 177.584 -0.095 0.000 1.155 137 A CA -0.371 51.613 52.037 -0.088 0.000 0.814 137 A CB 0.557 19.540 19.000 -0.028 0.000 1.206 137 A HN 2.093 nan 8.150 nan 0.000 0.482 138 L N -1.404 119.739 121.223 -0.133 0.000 2.720 138 L HA 1.045 5.479 4.340 0.157 0.000 0.261 138 L C -0.134 176.712 176.870 -0.041 0.000 1.046 138 L CA 0.145 54.936 54.840 -0.081 0.000 0.886 138 L CB 1.318 43.295 42.059 -0.137 0.000 1.493 138 L HN 1.562 nan 8.230 nan 0.000 0.407 139 G N -1.213 107.685 108.800 0.163 0.000 2.341 139 G HA2 0.543 4.597 3.960 0.157 0.000 0.299 139 G HA3 0.543 4.597 3.960 0.157 0.000 0.299 139 G C -1.978 173.194 174.900 0.453 0.000 1.274 139 G CA -0.176 45.189 45.100 0.442 0.000 0.853 139 G HN 0.852 nan 8.290 nan 0.000 0.493 140 c N -0.455 118.393 118.600 0.413 0.000 2.498 140 c HA 0.718 5.382 4.570 0.157 0.000 0.316 140 c C -0.365 173.839 174.090 0.190 0.000 1.209 140 c CA -0.560 55.896 56.329 0.211 0.000 1.518 140 c CB 0.834 43.358 42.510 0.024 0.000 2.147 140 c HN 0.762 nan 8.230 nan 0.000 0.483 141 L N 4.189 125.523 121.223 0.185 0.000 2.259 141 L HA 0.562 4.996 4.340 0.157 0.000 0.288 141 L C -0.449 176.500 176.870 0.132 0.000 1.051 141 L CA 0.239 55.197 54.840 0.197 0.000 0.824 141 L CB 0.788 43.009 42.059 0.269 0.000 1.206 141 L HN 0.541 nan 8.230 nan 0.000 0.429 142 V N 6.046 126.033 119.914 0.121 0.000 2.304 142 V HA 0.360 4.574 4.120 0.157 0.000 0.262 142 V C 0.257 176.485 176.094 0.222 0.000 1.061 142 V CA -0.504 61.848 62.300 0.087 0.000 0.872 142 V CB 0.443 32.288 31.823 0.037 0.000 1.077 142 V HN 0.732 nan 8.190 nan 0.000 0.480 143 K N 3.205 123.710 120.400 0.175 0.000 2.203 143 K HA 0.426 4.840 4.320 0.157 0.000 0.251 143 K C -0.749 175.997 176.600 0.243 0.000 0.944 143 K CA -0.567 55.861 56.287 0.236 0.000 0.829 143 K CB 1.090 33.748 32.500 0.263 0.000 1.125 143 K HN 0.605 nan 8.250 nan 0.000 0.430 144 D N 2.318 122.838 120.400 0.200 0.000 2.990 144 D HA -0.214 4.521 4.640 0.157 0.000 0.245 144 D C -1.365 175.077 176.300 0.236 0.000 1.120 144 D CA 1.270 55.355 54.000 0.141 0.000 0.838 144 D CB -1.243 39.630 40.800 0.121 0.000 1.000 144 D HN 0.523 nan 8.370 nan 0.000 0.420 145 Y N -1.314 119.115 120.300 0.215 0.000 2.609 145 Y HA 0.814 5.458 4.550 0.157 0.000 0.342 145 Y C -1.358 174.816 175.900 0.456 0.000 1.058 145 Y CA -1.717 56.568 58.100 0.308 0.000 1.055 145 Y CB 1.667 40.354 38.460 0.379 0.000 1.292 145 Y HN -0.005 nan 8.280 nan 0.000 0.476 146 F N 2.975 123.203 119.950 0.463 0.000 2.635 146 F HA 0.713 5.334 4.527 0.158 0.000 0.314 146 F C -3.023 173.036 175.800 0.431 0.000 1.119 146 F CA -1.950 56.265 58.000 0.358 0.000 1.000 146 F CB 2.437 41.504 39.000 0.111 0.000 1.278 146 F HN 0.417 nan 8.300 nan 0.000 0.446 147 P HA 0.305 nan 4.420 nan 0.000 0.344 147 P C -1.000 176.268 177.300 -0.055 0.000 1.282 147 P CA -0.309 62.399 63.100 -0.654 0.000 0.769 147 P CB 0.821 31.963 31.700 -0.929 0.000 1.561 148 E N 0.233 120.314 120.200 -0.197 0.000 2.392 148 E HA 0.245 4.689 4.350 0.157 0.000 0.259 148 E C -1.907 174.582 176.600 -0.186 0.000 1.108 148 E CA -0.889 55.391 56.400 -0.199 0.000 0.916 148 E CB -0.350 29.148 29.700 -0.337 0.000 0.989 148 E HN 0.388 nan 8.360 nan 0.000 0.432 149 P HA 0.382 nan 4.420 nan 0.000 0.295 149 P C -1.244 175.831 177.300 -0.374 0.000 1.303 149 P CA -0.687 62.280 63.100 -0.221 0.000 0.907 149 P CB 1.729 33.336 31.700 -0.155 0.000 1.322 150 V N -0.636 119.062 119.914 -0.361 0.000 2.709 150 V HA 0.655 4.869 4.120 0.157 0.000 0.308 150 V C -0.707 175.253 176.094 -0.223 0.000 1.062 150 V CA -0.403 61.654 62.300 -0.405 0.000 0.901 150 V CB 1.647 33.075 31.823 -0.659 0.000 1.003 150 V HN 0.850 nan 8.190 nan 0.000 0.425 151 T N 3.681 118.133 114.554 -0.170 0.000 2.867 151 T HA 0.809 5.253 4.350 0.157 0.000 0.282 151 T C -0.558 174.070 174.700 -0.120 0.000 1.000 151 T CA -0.617 61.417 62.100 -0.111 0.000 1.042 151 T CB 1.485 70.305 68.868 -0.080 0.000 0.973 151 T HN 0.847 nan 8.240 nan 0.000 0.465 152 V N 2.843 122.701 119.914 -0.094 0.000 2.680 152 V HA 0.825 5.039 4.120 0.157 0.000 0.309 152 V C 0.114 176.138 176.094 -0.116 0.000 1.052 152 V CA -0.763 61.453 62.300 -0.141 0.000 0.908 152 V CB 1.730 33.483 31.823 -0.116 0.000 1.001 152 V HN 1.317 nan 8.190 nan 0.000 0.431 153 S N 1.957 117.523 115.700 -0.224 0.000 2.651 153 S HA 0.837 5.401 4.470 0.157 0.000 0.279 153 S C -1.961 172.463 174.600 -0.294 0.000 1.148 153 S CA -0.848 57.286 58.200 -0.109 0.000 0.837 153 S CB 1.899 65.076 63.200 -0.038 0.000 1.138 153 S HN 0.541 nan 8.310 nan 0.000 0.478 154 W N 0.584 121.894 121.300 0.016 0.000 2.883 154 W HA 0.544 5.298 4.660 0.156 0.000 0.335 154 W C -0.274 176.263 176.519 0.030 0.000 1.083 154 W CA -0.343 57.026 57.345 0.040 0.000 1.233 154 W CB 0.980 30.478 29.460 0.064 0.000 1.412 154 W HN 0.836 nan 8.180 nan 0.000 0.490 155 N N 1.495 120.335 118.700 0.233 0.000 2.710 155 N HA -0.263 4.571 4.740 0.157 0.000 0.249 155 N C 0.296 175.847 175.510 0.069 0.000 1.059 155 N CA 1.789 54.911 53.050 0.120 0.000 0.720 155 N CB -1.676 36.874 38.487 0.105 0.000 0.983 155 N HN 0.544 nan 8.380 nan 0.000 0.544 156 S N -3.934 111.792 115.700 0.044 0.000 3.361 156 S HA -0.120 4.444 4.470 0.157 0.000 0.288 156 S C 1.233 175.852 174.600 0.032 0.000 1.269 156 S CA 1.589 59.800 58.200 0.018 0.000 0.976 156 S CB -1.583 61.622 63.200 0.009 0.000 1.162 156 S HN 1.776 nan 8.310 nan 0.000 0.643 157 G N -0.456 108.383 108.800 0.065 0.000 2.179 157 G HA2 0.016 4.070 3.960 0.157 0.000 0.220 157 G HA3 0.016 4.070 3.960 0.157 0.000 0.220 157 G C 0.782 175.720 174.900 0.063 0.000 0.990 157 G CA 0.900 46.040 45.100 0.066 0.000 0.646 157 G HN 1.613 nan 8.290 nan 0.000 0.517 158 A N -0.724 122.136 122.820 0.066 0.000 1.929 158 A HA 0.540 4.954 4.320 0.157 0.000 0.216 158 A C 1.295 178.914 177.584 0.057 0.000 1.176 158 A CA 1.678 53.744 52.037 0.048 0.000 0.628 158 A CB 0.003 19.023 19.000 0.034 0.000 0.816 158 A HN 1.345 nan 8.150 nan 0.000 0.444 159 L N 1.282 122.566 121.223 0.102 0.000 2.259 159 L HA 0.446 4.880 4.340 0.157 0.000 0.288 159 L C 0.876 177.794 176.870 0.081 0.000 1.051 159 L CA 1.009 55.905 54.840 0.093 0.000 0.824 159 L CB 1.071 43.217 42.059 0.146 0.000 1.206 159 L HN 0.299 nan 8.230 nan 0.000 0.429 160 T N -1.181 113.385 114.554 0.020 0.000 2.980 160 T HA 0.189 4.633 4.350 0.157 0.000 0.252 160 T C 0.655 175.315 174.700 -0.066 0.000 0.962 160 T CA 0.427 62.527 62.100 0.000 0.000 0.932 160 T CB -0.183 68.690 68.868 0.009 0.000 1.188 160 T HN 0.588 nan 8.240 nan 0.000 0.500 161 S N 0.549 116.204 115.700 -0.075 0.000 2.584 161 S HA 0.558 5.122 4.470 0.157 0.000 0.273 161 S C 1.549 176.048 174.600 -0.169 0.000 1.311 161 S CA 0.211 58.346 58.200 -0.108 0.000 1.034 161 S CB 0.633 63.792 63.200 -0.069 0.000 0.939 161 S HN 1.456 nan 8.310 nan 0.000 0.513 162 G N 0.811 109.475 108.800 -0.228 0.000 2.212 162 G HA2 -0.253 3.801 3.960 0.157 0.000 0.266 162 G HA3 -0.253 3.801 3.960 0.157 0.000 0.266 162 G C 0.080 174.698 174.900 -0.470 0.000 0.978 162 G CA 0.108 45.035 45.100 -0.287 0.000 0.632 162 G HN 1.223 nan 8.290 nan 0.000 0.537 163 V N 3.153 122.804 119.914 -0.438 0.000 2.455 163 V HA 0.418 4.632 4.120 0.157 0.000 0.273 163 V C 0.214 176.019 176.094 -0.481 0.000 1.045 163 V CA -0.412 61.652 62.300 -0.392 0.000 0.976 163 V CB 1.007 32.708 31.823 -0.204 0.000 0.993 163 V HN 0.350 nan 8.190 nan 0.000 0.475 164 H N 2.679 121.665 119.070 -0.139 0.000 2.539 164 H HA 0.409 5.059 4.556 0.157 0.000 0.332 164 H C -0.301 174.874 175.328 -0.254 0.000 1.031 164 H CA -0.418 55.475 56.048 -0.259 0.000 1.206 164 H CB 1.905 31.426 29.762 -0.402 0.000 1.446 164 H HN 0.512 nan 8.280 nan 0.000 0.496 165 T N 5.059 119.547 114.554 -0.111 0.000 2.772 165 T HA 0.279 4.723 4.350 0.157 0.000 0.288 165 T C 0.204 174.846 174.700 -0.097 0.000 0.994 165 T CA -0.530 61.557 62.100 -0.021 0.000 0.951 165 T CB 0.078 68.983 68.868 0.061 0.000 0.933 165 T HN 0.204 nan 8.240 nan 0.000 0.447 166 F N 3.941 123.959 119.950 0.114 0.000 2.399 166 F HA 0.347 4.968 4.527 0.157 0.000 0.342 166 F C -1.609 174.234 175.800 0.071 0.000 1.106 166 F CA -2.340 55.711 58.000 0.085 0.000 1.196 166 F CB 0.179 39.229 39.000 0.082 0.000 1.163 166 F HN 0.330 nan 8.300 nan 0.000 0.547 167 P HA 0.011 nan 4.420 nan 0.000 0.261 167 P C -0.696 176.699 177.300 0.158 0.000 1.173 167 P CA -0.048 63.138 63.100 0.144 0.000 0.760 167 P CB 0.261 32.033 31.700 0.120 0.000 0.783 168 A N 3.532 126.421 122.820 0.115 0.000 2.483 168 A HA 0.244 4.658 4.320 0.157 0.000 0.238 168 A C 0.113 177.777 177.584 0.134 0.000 1.070 168 A CA -0.003 52.118 52.037 0.140 0.000 0.770 168 A CB 0.133 19.197 19.000 0.107 0.000 1.008 168 A HN 0.443 nan 8.150 nan 0.000 0.497 169 V N 2.947 122.960 119.914 0.165 0.000 2.667 169 V HA 0.484 4.698 4.120 0.157 0.000 0.308 169 V C -0.550 175.668 176.094 0.208 0.000 1.048 169 V CA -0.773 61.621 62.300 0.156 0.000 0.928 169 V CB 1.680 33.559 31.823 0.094 0.000 1.004 169 V HN 0.864 nan 8.190 nan 0.000 0.444 170 L N 5.994 127.328 121.223 0.185 0.000 2.261 170 L HA 0.440 4.874 4.340 0.157 0.000 0.289 170 L C 0.316 177.181 176.870 -0.009 0.000 1.059 170 L CA 0.532 55.414 54.840 0.070 0.000 0.816 170 L CB 0.932 43.027 42.059 0.060 0.000 1.191 170 L HN 0.738 nan 8.230 nan 0.000 0.431 171 Q N 1.763 121.534 119.800 -0.049 0.000 2.471 171 Q HA 0.145 4.579 4.340 0.157 0.000 0.223 171 Q C 1.299 177.263 176.000 -0.061 0.000 1.045 171 Q CA 0.426 56.206 55.803 -0.039 0.000 0.956 171 Q CB 0.658 29.378 28.738 -0.030 0.000 1.249 171 Q HN 0.807 nan 8.270 nan 0.000 0.549 172 S N -0.789 114.886 115.700 -0.043 0.000 2.507 172 S HA -0.149 4.415 4.470 0.157 0.000 0.235 172 S C 1.679 176.240 174.600 -0.065 0.000 0.988 172 S CA 1.073 59.245 58.200 -0.047 0.000 0.944 172 S CB -0.301 62.881 63.200 -0.031 0.000 0.762 172 S HN 0.643 nan 8.310 nan 0.000 0.526 173 S N 0.519 116.174 115.700 -0.074 0.000 2.489 173 S HA 0.362 4.926 4.470 0.157 0.000 0.228 173 S C 1.762 176.278 174.600 -0.139 0.000 0.995 173 S CA 0.666 58.813 58.200 -0.088 0.000 0.934 173 S CB -0.782 62.376 63.200 -0.070 0.000 0.771 173 S HN 1.486 nan 8.310 nan 0.000 0.522 174 G N 0.428 109.124 108.800 -0.173 0.000 2.176 174 G HA2 -0.186 3.868 3.960 0.157 0.000 0.232 174 G HA3 -0.186 3.868 3.960 0.157 0.000 0.232 174 G C -0.119 174.565 174.900 -0.361 0.000 0.986 174 G CA 0.109 45.054 45.100 -0.259 0.000 0.643 174 G HN 0.520 nan 8.290 nan 0.000 0.522 175 L N 0.331 121.388 121.223 -0.276 0.000 2.343 175 L HA 0.688 5.122 4.340 0.157 0.000 0.275 175 L C 0.580 177.243 176.870 -0.345 0.000 1.056 175 L CA -1.520 53.165 54.840 -0.259 0.000 0.804 175 L CB 0.757 42.751 42.059 -0.109 0.000 1.203 175 L HN 0.059 nan 8.230 nan 0.000 0.440 176 Y N 0.508 120.640 120.300 -0.280 0.000 2.316 176 Y HA 0.474 5.119 4.550 0.158 0.000 0.324 176 Y C 0.590 176.202 175.900 -0.480 0.000 1.267 176 Y CA -0.220 57.595 58.100 -0.474 0.000 1.311 176 Y CB 1.584 39.561 38.460 -0.805 0.000 1.267 176 Y HN 0.504 nan 8.280 nan 0.000 0.516 177 S N 2.089 117.809 115.700 0.033 0.000 2.537 177 S HA 0.823 5.387 4.470 0.157 0.000 0.270 177 S C -1.863 172.893 174.600 0.259 0.000 1.142 177 S CA -0.636 57.680 58.200 0.194 0.000 0.870 177 S CB 0.646 63.928 63.200 0.137 0.000 1.112 177 S HN 0.681 nan 8.310 nan 0.000 0.466 178 L N 0.719 122.125 121.223 0.305 0.000 2.671 178 L HA 0.950 5.384 4.340 0.157 0.000 0.259 178 L C -1.070 175.937 176.870 0.229 0.000 1.021 178 L CA -0.499 54.493 54.840 0.253 0.000 0.871 178 L CB 1.472 43.695 42.059 0.272 0.000 1.472 178 L HN 0.466 nan 8.230 nan 0.000 0.410 179 S N 0.068 115.928 115.700 0.265 0.000 2.542 179 S HA 0.840 5.404 4.470 0.157 0.000 0.293 179 S C -0.900 173.949 174.600 0.416 0.000 1.089 179 S CA -0.642 57.737 58.200 0.298 0.000 0.961 179 S CB 1.642 64.983 63.200 0.234 0.000 1.062 179 S HN 0.883 nan 8.310 nan 0.000 0.483 180 S N 1.593 117.519 115.700 0.376 0.000 2.561 180 S HA 0.743 5.307 4.470 0.157 0.000 0.303 180 S C -0.606 174.304 174.600 0.516 0.000 1.110 180 S CA -0.610 57.847 58.200 0.428 0.000 1.034 180 S CB 0.526 63.963 63.200 0.395 0.000 1.010 180 S HN 0.904 nan 8.310 nan 0.000 0.482 181 V N 2.485 122.612 119.914 0.355 0.000 3.046 181 V HA 1.014 5.228 4.120 0.157 0.000 0.316 181 V C -0.792 175.216 176.094 -0.143 0.000 1.104 181 V CA -0.674 61.723 62.300 0.161 0.000 1.006 181 V CB 1.579 33.530 31.823 0.212 0.000 1.058 181 V HN 0.835 nan 8.190 nan 0.000 0.440 182 V N 2.093 121.787 119.914 -0.366 0.000 2.851 182 V HA 0.744 4.958 4.120 0.157 0.000 0.307 182 V C -0.175 175.715 176.094 -0.339 0.000 1.129 182 V CA 0.490 62.500 62.300 -0.483 0.000 0.932 182 V CB 2.555 33.831 31.823 -0.911 0.000 1.024 182 V HN 1.443 nan 8.190 nan 0.000 0.426 183 T N 4.127 118.545 114.554 -0.226 0.000 2.799 183 T HA 0.790 5.234 4.350 0.157 0.000 0.286 183 T C -0.328 174.266 174.700 -0.176 0.000 0.973 183 T CA -0.263 61.740 62.100 -0.162 0.000 1.035 183 T CB 1.241 70.067 68.868 -0.069 0.000 0.932 183 T HN 1.523 nan 8.240 nan 0.000 0.469 184 V N -0.724 119.083 119.914 -0.177 0.000 3.078 184 V HA 0.763 4.977 4.120 0.157 0.000 0.311 184 V C -3.182 172.874 176.094 -0.064 0.000 1.138 184 V CA -3.409 58.816 62.300 -0.124 0.000 1.007 184 V CB 1.463 33.160 31.823 -0.210 0.000 1.045 184 V HN 0.583 nan 8.190 nan 0.000 0.432 185 P HA 0.176 nan 4.420 nan 0.000 0.261 185 P C 0.892 178.196 177.300 0.006 0.000 1.183 185 P CA 0.481 63.584 63.100 0.005 0.000 0.761 185 P CB 0.724 32.441 31.700 0.028 0.000 0.785 186 S N 1.597 117.295 115.700 -0.004 0.000 2.440 186 S HA -0.162 4.402 4.470 0.157 0.000 0.238 186 S C 1.708 176.319 174.600 0.017 0.000 1.010 186 S CA 1.805 60.004 58.200 -0.002 0.000 0.972 186 S CB -0.598 62.600 63.200 -0.003 0.000 0.774 186 S HN 0.654 nan 8.310 nan 0.000 0.501 187 S N 1.636 117.350 115.700 0.024 0.000 2.446 187 S HA -0.007 4.557 4.470 0.157 0.000 0.225 187 S C 1.769 176.398 174.600 0.049 0.000 1.016 187 S CA 0.651 58.869 58.200 0.030 0.000 0.943 187 S CB -0.451 62.763 63.200 0.023 0.000 0.786 187 S HN 0.582 nan 8.310 nan 0.000 0.508 188 S N 1.069 116.812 115.700 0.072 0.000 2.607 188 S HA 0.228 4.792 4.470 0.157 0.000 0.224 188 S C 0.440 175.139 174.600 0.165 0.000 0.969 188 S CA -0.367 57.897 58.200 0.108 0.000 0.927 188 S CB -0.708 62.577 63.200 0.142 0.000 0.772 188 S HN 0.234 nan 8.310 nan 0.000 0.533 189 L N 2.012 123.316 121.223 0.134 0.000 2.467 189 L HA 0.480 4.914 4.340 0.157 0.000 0.270 189 L C 1.794 178.728 176.870 0.107 0.000 1.205 189 L CA 1.551 56.475 54.840 0.141 0.000 0.828 189 L CB -0.564 41.538 42.059 0.070 0.000 1.101 189 L HN 0.433 nan 8.230 nan 0.000 0.479 190 G N 0.799 109.666 108.800 0.112 0.000 2.412 190 G HA2 -0.421 3.633 3.960 0.157 0.000 0.252 190 G HA3 -0.421 3.633 3.960 0.157 0.000 0.252 190 G C 0.983 175.917 174.900 0.057 0.000 1.038 190 G CA 1.475 46.620 45.100 0.076 0.000 0.628 190 G HN 0.812 nan 8.290 nan 0.000 0.531 191 T N -2.863 111.724 114.554 0.055 0.000 3.045 191 T HA 0.414 4.858 4.350 0.157 0.000 0.239 191 T C 1.049 175.749 174.700 -0.000 0.000 1.008 191 T CA 1.315 63.431 62.100 0.026 0.000 1.143 191 T CB 0.140 69.021 68.868 0.022 0.000 0.894 191 T HN 0.562 nan 8.240 nan 0.000 0.451 192 Q N 2.343 122.140 119.800 -0.005 0.000 2.286 192 Q HA 0.425 4.859 4.340 0.157 0.000 0.257 192 Q C -0.991 174.885 176.000 -0.207 0.000 0.941 192 Q CA 0.147 55.865 55.803 -0.140 0.000 0.912 192 Q CB 0.910 29.526 28.738 -0.204 0.000 1.192 192 Q HN 0.301 nan 8.270 nan 0.000 0.410 193 T N 4.942 119.340 114.554 -0.260 0.000 2.845 193 T HA 0.408 4.852 4.350 0.157 0.000 0.288 193 T C -1.111 173.408 174.700 -0.302 0.000 0.980 193 T CA -0.025 61.985 62.100 -0.151 0.000 1.071 193 T CB 0.175 69.011 68.868 -0.053 0.000 0.941 193 T HN 0.415 nan 8.240 nan 0.000 0.487 194 Y N 2.573 122.940 120.300 0.112 0.000 2.331 194 Y HA 0.582 5.226 4.550 0.156 0.000 0.334 194 Y C 0.097 176.143 175.900 0.243 0.000 0.960 194 Y CA -0.996 57.222 58.100 0.196 0.000 1.130 194 Y CB 1.040 39.616 38.460 0.194 0.000 1.164 194 Y HN 0.445 nan 8.280 nan 0.000 0.458 195 I N 4.088 124.872 120.570 0.357 0.000 2.447 195 I HA 0.313 4.577 4.170 0.157 0.000 0.287 195 I C -0.487 175.630 176.117 0.000 0.000 1.023 195 I CA -0.915 60.485 61.300 0.166 0.000 1.083 195 I CB 1.167 39.207 38.000 0.066 0.000 1.245 195 I HN 0.678 nan 8.210 nan 0.000 0.434 196 c N 3.412 121.815 118.600 -0.330 0.000 2.435 196 c HA 0.490 5.154 4.570 0.157 0.000 0.375 196 c C 0.065 173.861 174.090 -0.491 0.000 1.281 196 c CA -0.661 55.109 56.329 -0.931 0.000 1.963 196 c CB -0.758 40.938 42.510 -1.356 0.000 2.490 196 c HN 0.810 nan 8.230 nan 0.000 0.557 197 N N 2.726 121.148 118.700 -0.463 0.000 2.609 197 N HA 0.478 5.312 4.740 0.157 0.000 0.234 197 N C -0.753 174.612 175.510 -0.241 0.000 1.001 197 N CA -0.418 52.477 53.050 -0.258 0.000 0.926 197 N CB 1.462 39.847 38.487 -0.169 0.000 1.130 197 N HN 0.656 nan 8.380 nan 0.000 0.510 198 V N 1.928 121.718 119.914 -0.208 0.000 2.509 198 V HA 0.347 4.561 4.120 0.157 0.000 0.284 198 V C 0.046 176.064 176.094 -0.126 0.000 1.047 198 V CA -0.549 61.645 62.300 -0.176 0.000 0.952 198 V CB 1.179 32.901 31.823 -0.169 0.000 0.988 198 V HN 0.633 nan 8.190 nan 0.000 0.469 199 N N 2.093 120.721 118.700 -0.120 0.000 2.410 199 N HA 0.320 5.154 4.740 0.157 0.000 0.287 199 N C -1.078 174.390 175.510 -0.070 0.000 1.044 199 N CA -0.535 52.468 53.050 -0.078 0.000 0.881 199 N CB 1.273 39.717 38.487 -0.072 0.000 1.405 199 N HN 0.829 nan 8.380 nan 0.000 0.490 200 H N 2.800 121.790 119.070 -0.132 0.000 2.423 200 H HA 0.308 4.958 4.556 0.157 0.000 0.237 200 H C 0.552 175.834 175.328 -0.076 0.000 1.391 200 H CA -0.403 55.564 56.048 -0.134 0.000 1.453 200 H CB 0.603 30.272 29.762 -0.154 0.000 1.484 200 H HN 0.500 nan 8.280 nan 0.000 0.505 201 K N 2.150 122.620 120.400 0.116 0.000 2.074 201 K HA -0.123 4.291 4.320 0.157 0.000 0.209 201 K C -0.955 175.727 176.600 0.136 0.000 1.048 201 K CA 1.589 57.927 56.287 0.085 0.000 0.926 201 K CB -0.704 31.813 32.500 0.027 0.000 0.713 201 K HN 0.479 nan 8.250 nan 0.000 0.444 202 P HA -0.179 nan 4.420 nan 0.000 0.218 202 P C 0.783 178.144 177.300 0.102 0.000 1.146 202 P CA 1.608 64.832 63.100 0.207 0.000 0.820 202 P CB 0.055 31.955 31.700 0.333 0.000 0.778 203 S N -3.792 111.905 115.700 -0.005 0.000 2.650 203 S HA 0.199 4.763 4.470 0.157 0.000 0.240 203 S C 0.656 175.205 174.600 -0.083 0.000 1.007 203 S CA -0.363 57.749 58.200 -0.148 0.000 0.984 203 S CB -0.915 62.044 63.200 -0.402 0.000 0.910 203 S HN -0.054 nan 8.310 nan 0.000 0.509 204 N N 1.639 120.328 118.700 -0.018 0.000 2.716 204 N HA -0.140 4.694 4.740 0.157 0.000 0.250 204 N C -1.175 174.317 175.510 -0.030 0.000 1.033 204 N CA 1.098 54.140 53.050 -0.013 0.000 0.727 204 N CB -1.668 36.810 38.487 -0.014 0.000 0.950 204 N HN 0.599 nan 8.380 nan 0.000 0.541 205 T N 1.454 115.987 114.554 -0.035 0.000 2.771 205 T HA 0.433 4.877 4.350 0.157 0.000 0.281 205 T C 0.093 174.776 174.700 -0.028 0.000 0.982 205 T CA -0.490 61.582 62.100 -0.047 0.000 0.978 205 T CB 1.333 70.148 68.868 -0.088 0.000 0.930 205 T HN 0.072 nan 8.240 nan 0.000 0.447 206 K N 2.488 122.865 120.400 -0.039 0.000 2.463 206 K HA 0.689 5.103 4.320 0.157 0.000 0.255 206 K C -1.349 175.217 176.600 -0.057 0.000 0.942 206 K CA -0.780 55.480 56.287 -0.046 0.000 0.814 206 K CB 2.360 34.836 32.500 -0.039 0.000 1.122 206 K HN 0.275 nan 8.250 nan 0.000 0.425 207 V N 2.352 122.221 119.914 -0.075 0.000 2.656 207 V HA 0.304 4.518 4.120 0.157 0.000 0.307 207 V C -1.208 174.829 176.094 -0.096 0.000 1.051 207 V CA -0.917 61.334 62.300 -0.081 0.000 0.893 207 V CB 2.126 33.893 31.823 -0.093 0.000 0.999 207 V HN 0.695 nan 8.190 nan 0.000 0.426 208 D N 3.355 123.709 120.400 -0.078 0.000 2.462 208 D HA 0.446 5.180 4.640 0.157 0.000 0.245 208 D C -0.449 175.814 176.300 -0.061 0.000 1.122 208 D CA -0.513 53.437 54.000 -0.083 0.000 0.864 208 D CB 1.916 42.681 40.800 -0.058 0.000 1.098 208 D HN 0.352 nan 8.370 nan 0.000 0.541 209 K N 1.359 121.713 120.400 -0.078 0.000 2.206 209 K HA 0.291 4.705 4.320 0.157 0.000 0.264 209 K C -0.465 176.142 176.600 0.012 0.000 0.967 209 K CA -0.745 55.524 56.287 -0.030 0.000 0.844 209 K CB 1.198 33.678 32.500 -0.034 0.000 1.099 209 K HN 0.057 nan 8.250 nan 0.000 0.441 210 K N 4.031 124.462 120.400 0.051 0.000 2.285 210 K HA 0.242 4.656 4.320 0.157 0.000 0.286 210 K C -1.029 175.651 176.600 0.134 0.000 1.072 210 K CA -0.612 55.734 56.287 0.098 0.000 0.913 210 K CB 0.693 33.240 32.500 0.079 0.000 1.067 210 K HN 0.395 nan 8.250 nan 0.000 0.479 211 V N 4.718 124.756 119.914 0.206 0.000 2.465 211 V HA 0.315 4.529 4.120 0.157 0.000 0.279 211 V C -0.180 176.028 176.094 0.190 0.000 1.045 211 V CA -0.309 62.118 62.300 0.210 0.000 0.938 211 V CB 1.184 33.182 31.823 0.291 0.000 0.986 211 V HN 0.858 nan 8.190 nan 0.000 0.467 212 E N 3.877 124.158 120.200 0.136 0.000 2.372 212 E HA 0.434 4.878 4.350 0.157 0.000 0.279 212 E C -2.583 174.065 176.600 0.081 0.000 0.946 212 E CA -1.616 54.853 56.400 0.115 0.000 0.769 212 E CB 2.512 32.275 29.700 0.105 0.000 1.230 212 E HN 0.488 nan 8.360 nan 0.000 0.442 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.128 63.100 0.046 0.000 0.800 213 P CB 0.000 31.725 31.700 0.042 0.000 0.726