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 2hff_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL SCAASGFTIS SNSIHWVRQA PGKGLEWVAW DATA SEQUENCE IPSDGNTDYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YCARRVCYXM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.561 176.600 -0.065 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 1 E CB 0.000 29.712 29.700 0.020 0.000 0.812 2 V N 2.367 122.161 119.914 -0.200 0.000 2.637 2 V HA 0.238 4.389 4.120 0.052 0.000 0.296 2 V C 0.107 176.049 176.094 -0.253 0.000 1.046 2 V CA 0.279 62.351 62.300 -0.379 0.000 1.066 2 V CB 1.017 32.155 31.823 -1.141 0.000 0.968 2 V HN 0.583 nan 8.190 nan 0.000 0.483 3 Q N 3.824 123.581 119.800 -0.073 0.000 2.320 3 Q HA 0.540 4.912 4.340 0.052 0.000 0.272 3 Q C -1.715 174.336 176.000 0.085 0.000 1.023 3 Q CA -0.609 55.215 55.803 0.034 0.000 0.855 3 Q CB 2.848 31.606 28.738 0.034 0.000 1.367 3 Q HN 0.611 nan 8.270 nan 0.000 0.406 4 L N 2.074 123.367 121.223 0.117 0.000 2.341 4 L HA 0.673 5.044 4.340 0.052 0.000 0.278 4 L C -0.697 176.221 176.870 0.079 0.000 1.005 4 L CA -0.932 53.963 54.840 0.092 0.000 0.818 4 L CB 2.063 44.180 42.059 0.097 0.000 1.259 4 L HN 0.253 nan 8.230 nan 0.000 0.418 5 V N 2.717 122.658 119.914 0.045 0.000 2.443 5 V HA 0.333 4.485 4.120 0.052 0.000 0.293 5 V C -0.294 175.835 176.094 0.057 0.000 1.021 5 V CA -0.708 61.626 62.300 0.056 0.000 0.848 5 V CB 1.856 33.704 31.823 0.041 0.000 0.998 5 V HN 0.711 nan 8.190 nan 0.000 0.424 6 E N 2.514 122.769 120.200 0.090 0.000 2.248 6 E HA 0.764 5.145 4.350 0.052 0.000 0.272 6 E C -0.303 176.365 176.600 0.112 0.000 1.008 6 E CA -0.345 56.135 56.400 0.132 0.000 0.856 6 E CB 1.962 31.776 29.700 0.189 0.000 1.120 6 E HN 0.834 nan 8.360 nan 0.000 0.397 7 S N -0.497 115.277 115.700 0.123 0.000 2.671 7 S HA 0.742 5.243 4.470 0.052 0.000 0.277 7 S C 0.479 175.118 174.600 0.066 0.000 1.165 7 S CA -0.322 57.926 58.200 0.079 0.000 0.822 7 S CB 1.710 64.945 63.200 0.059 0.000 1.150 7 S HN 0.820 nan 8.310 nan 0.000 0.479 8 G N -0.750 108.063 108.800 0.022 0.000 2.184 8 G HA2 0.085 4.076 3.960 0.052 0.000 0.206 8 G HA3 0.085 4.076 3.960 0.052 0.000 0.206 8 G C 0.574 175.439 174.900 -0.059 0.000 0.995 8 G CA 0.081 45.170 45.100 -0.018 0.000 0.651 8 G HN 1.414 nan 8.290 nan 0.000 0.511 9 G N -0.683 108.091 108.800 -0.043 0.000 2.621 9 G HA2 0.844 4.836 3.960 0.052 0.000 0.271 9 G HA3 0.844 4.836 3.960 0.052 0.000 0.271 9 G C 0.671 175.538 174.900 -0.054 0.000 1.236 9 G CA 0.877 45.940 45.100 -0.063 0.000 0.958 9 G HN 1.812 nan 8.290 nan 0.000 0.512 10 G N -1.845 106.924 108.800 -0.051 0.000 2.320 10 G HA2 0.416 4.407 3.960 0.052 0.000 0.274 10 G HA3 0.416 4.407 3.960 0.052 0.000 0.274 10 G C -1.659 173.222 174.900 -0.033 0.000 1.324 10 G CA -0.280 44.793 45.100 -0.045 0.000 0.957 10 G HN 1.315 nan 8.290 nan 0.000 0.481 11 L N 0.938 122.149 121.223 -0.021 0.000 2.276 11 L HA 0.783 5.154 4.340 0.052 0.000 0.286 11 L C 0.273 177.158 176.870 0.026 0.000 1.061 11 L CA -0.632 54.218 54.840 0.017 0.000 0.807 11 L CB 1.156 43.237 42.059 0.037 0.000 1.177 11 L HN 1.184 nan 8.230 nan 0.000 0.429 12 V N 2.116 122.054 119.914 0.040 0.000 3.007 12 V HA 0.572 4.724 4.120 0.052 0.000 0.311 12 V C -0.413 175.711 176.094 0.049 0.000 1.120 12 V CA -1.069 61.246 62.300 0.025 0.000 0.980 12 V CB 1.597 33.412 31.823 -0.014 0.000 1.033 12 V HN 0.704 nan 8.190 nan 0.000 0.429 13 Q N 1.394 121.215 119.800 0.035 0.000 2.394 13 Q HA 0.368 4.739 4.340 0.052 0.000 0.248 13 Q C -2.491 173.528 176.000 0.032 0.000 0.992 13 Q CA -1.495 54.331 55.803 0.037 0.000 0.888 13 Q CB 1.045 29.797 28.738 0.022 0.000 1.257 13 Q HN 0.528 nan 8.270 nan 0.000 0.462 14 P HA 0.022 nan 4.420 nan 0.000 0.268 14 P C 0.531 177.843 177.300 0.021 0.000 1.205 14 P CA 0.756 63.877 63.100 0.034 0.000 0.771 14 P CB 0.427 32.147 31.700 0.032 0.000 0.858 15 G N 1.238 110.050 108.800 0.021 0.000 2.199 15 G HA2 -0.171 3.820 3.960 0.052 0.000 0.254 15 G HA3 -0.171 3.820 3.960 0.052 0.000 0.254 15 G C 0.642 175.542 174.900 0.000 0.000 0.982 15 G CA -0.044 45.063 45.100 0.011 0.000 0.632 15 G HN 0.892 nan 8.290 nan 0.000 0.529 16 G N -0.537 108.261 108.800 -0.003 0.000 2.563 16 G HA2 0.614 4.605 3.960 0.052 0.000 0.283 16 G HA3 0.614 4.605 3.960 0.052 0.000 0.283 16 G C -0.069 174.805 174.900 -0.044 0.000 1.309 16 G CA 0.668 45.755 45.100 -0.021 0.000 1.022 16 G HN 0.916 nan 8.290 nan 0.000 0.501 17 S N -1.377 114.282 115.700 -0.067 0.000 2.568 17 S HA 0.695 5.196 4.470 0.052 0.000 0.293 17 S C -1.356 173.162 174.600 -0.136 0.000 1.089 17 S CA -0.372 57.763 58.200 -0.109 0.000 0.945 17 S CB 1.821 64.961 63.200 -0.099 0.000 1.077 17 S HN 0.548 nan 8.310 nan 0.000 0.485 18 L N 1.949 123.049 121.223 -0.203 0.000 2.505 18 L HA 0.569 4.940 4.340 0.052 0.000 0.259 18 L C -1.028 175.675 176.870 -0.278 0.000 0.952 18 L CA -0.318 54.392 54.840 -0.218 0.000 0.840 18 L CB 1.960 43.876 42.059 -0.238 0.000 1.358 18 L HN 0.705 nan 8.230 nan 0.000 0.409 19 R N 4.510 124.879 120.500 -0.218 0.000 2.343 19 R HA 0.696 5.067 4.340 0.052 0.000 0.320 19 R C -1.487 174.710 176.300 -0.172 0.000 0.956 19 R CA -0.607 55.367 56.100 -0.211 0.000 0.836 19 R CB 0.864 31.078 30.300 -0.143 0.000 1.151 19 R HN 0.712 nan 8.270 nan 0.000 0.450 20 L N 2.396 123.459 121.223 -0.267 0.000 2.357 20 L HA 0.450 4.822 4.340 0.052 0.000 0.273 20 L C -0.033 176.884 176.870 0.079 0.000 1.080 20 L CA -0.612 54.121 54.840 -0.178 0.000 0.803 20 L CB 1.881 43.649 42.059 -0.486 0.000 1.174 20 L HN 0.609 nan 8.230 nan 0.000 0.443 21 S N 0.556 116.396 115.700 0.233 0.000 2.513 21 S HA 0.430 4.931 4.470 0.052 0.000 0.299 21 S C -1.068 173.688 174.600 0.259 0.000 1.087 21 S CA -0.550 57.793 58.200 0.238 0.000 1.012 21 S CB 1.955 65.265 63.200 0.183 0.000 1.044 21 S HN 0.700 nan 8.310 nan 0.000 0.485 22 C N 3.614 122.972 119.300 0.097 0.000 2.455 22 C HA 0.794 5.285 4.460 0.052 0.000 0.321 22 C C 0.089 175.011 174.990 -0.114 0.000 1.102 22 C CA -0.465 58.537 59.018 -0.026 0.000 1.413 22 C CB -1.319 26.296 27.740 -0.209 0.000 1.952 22 C HN 0.943 nan 8.230 nan 0.000 0.428 23 A N 4.805 127.580 122.820 -0.075 0.000 2.260 23 A HA 0.780 5.132 4.320 0.052 0.000 0.308 23 A C 0.295 177.819 177.584 -0.100 0.000 1.254 23 A CA 0.040 52.018 52.037 -0.098 0.000 0.874 23 A CB 0.569 19.535 19.000 -0.055 0.000 1.153 23 A HN 1.643 nan 8.150 nan 0.000 0.527 24 A N 2.561 125.273 122.820 -0.180 0.000 2.301 24 A HA 0.722 5.074 4.320 0.052 0.000 0.312 24 A C 0.265 177.704 177.584 -0.241 0.000 1.182 24 A CA -0.312 51.578 52.037 -0.246 0.000 0.826 24 A CB 0.531 19.151 19.000 -0.633 0.000 1.134 24 A HN 0.856 nan 8.150 nan 0.000 0.501 25 S N -0.060 115.562 115.700 -0.131 0.000 2.526 25 S HA 0.695 5.196 4.470 0.052 0.000 0.293 25 S C 0.799 175.387 174.600 -0.020 0.000 1.092 25 S CA 0.193 58.337 58.200 -0.092 0.000 0.980 25 S CB 1.684 64.860 63.200 -0.041 0.000 1.048 25 S HN 2.251 nan 8.310 nan 0.000 0.483 26 G N 1.152 109.937 108.800 -0.025 0.000 2.176 26 G HA2 -0.201 3.791 3.960 0.052 0.000 0.253 26 G HA3 -0.201 3.791 3.960 0.052 0.000 0.253 26 G C -0.201 174.785 174.900 0.143 0.000 0.979 26 G CA 0.707 45.827 45.100 0.033 0.000 0.641 26 G HN 1.342 nan 8.290 nan 0.000 0.530 27 F N -1.019 118.869 119.950 -0.104 0.000 2.741 27 F HA 0.717 5.275 4.527 0.051 0.000 0.311 27 F C -0.295 175.465 175.800 -0.068 0.000 1.149 27 F CA -0.824 57.125 58.000 -0.085 0.000 0.930 27 F CB 0.651 39.588 39.000 -0.104 0.000 1.312 27 F HN 0.491 nan 8.300 nan 0.000 0.450 28 T N 0.534 115.008 114.554 -0.133 0.000 2.767 28 T HA 0.420 4.802 4.350 0.052 0.000 0.288 28 T C 1.291 175.881 174.700 -0.182 0.000 0.963 28 T CA -0.130 61.839 62.100 -0.219 0.000 1.019 28 T CB 0.941 69.767 68.868 -0.070 0.000 0.923 28 T HN 0.976 nan 8.240 nan 0.000 0.468 29 I N 1.116 121.506 120.570 -0.300 0.000 2.567 29 I HA -0.097 4.104 4.170 0.052 0.000 0.257 29 I C 2.218 178.357 176.117 0.037 0.000 1.184 29 I CA 1.287 62.514 61.300 -0.121 0.000 1.451 29 I CB -0.708 37.201 38.000 -0.152 0.000 1.089 29 I HN 0.685 nan 8.210 nan 0.000 0.441 30 S N 0.217 115.923 115.700 0.010 0.000 2.515 30 S HA -0.007 4.494 4.470 0.052 0.000 0.231 30 S C 1.805 176.434 174.600 0.047 0.000 0.987 30 S CA 0.882 59.101 58.200 0.031 0.000 0.936 30 S CB -0.585 62.624 63.200 0.016 0.000 0.766 30 S HN 0.507 nan 8.310 nan 0.000 0.528 31 S N 2.082 117.828 115.700 0.076 0.000 2.481 31 S HA 0.157 4.659 4.470 0.052 0.000 0.231 31 S C 0.623 175.248 174.600 0.042 0.000 0.996 31 S CA 0.173 58.414 58.200 0.069 0.000 0.942 31 S CB -0.251 63.014 63.200 0.110 0.000 0.768 31 S HN 0.661 nan 8.310 nan 0.000 0.520 32 N N -0.038 118.701 118.700 0.065 0.000 3.278 32 N HA 0.294 5.066 4.740 0.052 0.000 0.307 32 N C -1.185 174.337 175.510 0.021 0.000 1.551 32 N CA -0.455 52.603 53.050 0.013 0.000 0.794 32 N CB 1.407 39.897 38.487 0.005 0.000 1.770 32 N HN 0.180 nan 8.380 nan 0.000 0.612 33 S N 0.149 115.846 115.700 -0.004 0.000 2.617 33 S HA 0.642 5.143 4.470 0.052 0.000 0.283 33 S C -0.335 174.329 174.600 0.108 0.000 1.189 33 S CA -0.669 57.546 58.200 0.025 0.000 1.036 33 S CB 0.924 64.071 63.200 -0.087 0.000 1.014 33 S HN 0.366 nan 8.310 nan 0.000 0.522 34 I N 2.307 122.933 120.570 0.093 0.000 2.465 34 I HA 0.403 4.604 4.170 0.052 0.000 0.291 34 I C -0.017 176.116 176.117 0.027 0.000 1.014 34 I CA -0.355 60.985 61.300 0.067 0.000 1.093 34 I CB 1.336 39.341 38.000 0.009 0.000 1.267 34 I HN 0.771 nan 8.210 nan 0.000 0.431 35 H N 3.900 122.934 119.070 -0.060 0.000 2.569 35 H HA 0.346 4.933 4.556 0.051 0.000 0.357 35 H C -1.417 173.824 175.328 -0.145 0.000 1.153 35 H CA -0.484 55.615 56.048 0.085 0.000 1.193 35 H CB 2.361 32.216 29.762 0.156 0.000 1.602 35 H HN 0.487 nan 8.280 nan 0.000 0.523 36 W N 1.650 123.067 121.300 0.195 0.000 2.529 36 W HA 0.475 5.162 4.660 0.045 0.000 0.321 36 W C -0.760 175.852 176.519 0.156 0.000 1.047 36 W CA -0.474 56.969 57.345 0.164 0.000 1.216 36 W CB 1.619 31.162 29.460 0.139 0.000 1.357 36 W HN 0.142 nan 8.180 nan 0.000 0.489 37 V N 4.312 124.503 119.914 0.462 0.000 2.709 37 V HA 0.608 4.760 4.120 0.052 0.000 0.308 37 V C -0.248 176.072 176.094 0.377 0.000 1.062 37 V CA -1.286 61.260 62.300 0.409 0.000 0.901 37 V CB 1.876 33.989 31.823 0.483 0.000 1.003 37 V HN 0.601 nan 8.190 nan 0.000 0.425 38 R N 3.118 123.721 120.500 0.171 0.000 2.888 38 R HA 0.835 5.206 4.340 0.052 0.000 0.266 38 R C -1.094 175.230 176.300 0.039 0.000 1.020 38 R CA -0.949 55.099 56.100 -0.087 0.000 0.963 38 R CB 2.350 32.272 30.300 -0.629 0.000 1.197 38 R HN 0.630 nan 8.270 nan 0.000 0.481 39 Q N 1.638 121.439 119.800 0.001 0.000 2.294 39 Q HA 0.470 4.841 4.340 0.052 0.000 0.264 39 Q C -1.430 174.580 176.000 0.017 0.000 0.992 39 Q CA -0.543 55.298 55.803 0.065 0.000 0.747 39 Q CB 2.133 30.973 28.738 0.170 0.000 1.262 39 Q HN 0.840 nan 8.270 nan 0.000 0.452 40 A N 4.656 127.489 122.820 0.021 0.000 2.351 40 A HA 0.547 4.898 4.320 0.052 0.000 0.257 40 A C -2.293 175.326 177.584 0.058 0.000 1.087 40 A CA -1.226 50.834 52.037 0.038 0.000 0.798 40 A CB -0.137 18.891 19.000 0.047 0.000 1.033 40 A HN 0.609 nan 8.150 nan 0.000 0.488 41 P HA 0.161 nan 4.420 nan 0.000 0.258 41 P C 0.941 178.285 177.300 0.073 0.000 1.172 41 P CA 2.093 65.240 63.100 0.080 0.000 0.762 41 P CB 0.212 31.975 31.700 0.104 0.000 0.764 42 G N 1.757 110.598 108.800 0.068 0.000 2.155 42 G HA2 -0.238 3.753 3.960 0.052 0.000 0.257 42 G HA3 -0.238 3.753 3.960 0.052 0.000 0.257 42 G C 0.262 175.194 174.900 0.052 0.000 0.983 42 G CA 0.094 45.229 45.100 0.059 0.000 0.676 42 G HN 0.490 nan 8.290 nan 0.000 0.528 43 K N -0.079 120.354 120.400 0.055 0.000 2.303 43 K HA 0.704 5.055 4.320 0.052 0.000 0.233 43 K C 0.983 177.615 176.600 0.054 0.000 1.046 43 K CA -0.082 56.236 56.287 0.052 0.000 0.895 43 K CB 1.013 33.544 32.500 0.053 0.000 1.220 43 K HN 0.279 nan 8.250 nan 0.000 0.470 44 G N 0.103 108.935 108.800 0.055 0.000 2.563 44 G HA2 0.406 4.398 3.960 0.052 0.000 0.283 44 G HA3 0.406 4.398 3.960 0.052 0.000 0.283 44 G C -0.279 174.669 174.900 0.079 0.000 1.309 44 G CA -0.748 44.387 45.100 0.058 0.000 1.022 44 G HN 0.319 nan 8.290 nan 0.000 0.501 45 L N 0.007 121.284 121.223 0.091 0.000 2.380 45 L HA 0.323 4.694 4.340 0.052 0.000 0.273 45 L C 0.427 177.394 176.870 0.161 0.000 1.138 45 L CA 0.070 54.993 54.840 0.137 0.000 0.832 45 L CB 0.976 43.122 42.059 0.145 0.000 1.124 45 L HN 0.554 nan 8.230 nan 0.000 0.454 46 E N 2.839 123.148 120.200 0.182 0.000 2.218 46 E HA 0.126 4.507 4.350 0.052 0.000 0.263 46 E C -1.376 175.386 176.600 0.271 0.000 0.879 46 E CA -0.843 55.677 56.400 0.200 0.000 0.762 46 E CB 1.195 30.969 29.700 0.123 0.000 1.166 46 E HN 0.471 nan 8.360 nan 0.000 0.415 47 W N 6.069 127.471 121.300 0.170 0.000 2.251 47 W HA 0.152 4.842 4.660 0.049 0.000 0.327 47 W C 0.395 177.041 176.519 0.213 0.000 1.361 47 W CA 0.194 57.669 57.345 0.215 0.000 1.234 47 W CB 1.178 30.768 29.460 0.216 0.000 1.212 47 W HN 0.390 nan 8.180 nan 0.000 0.557 48 V N 4.359 123.873 119.914 -0.667 0.000 3.013 48 V HA 0.657 4.809 4.120 0.052 0.000 0.238 48 V C 0.325 175.733 176.094 -1.144 0.000 1.161 48 V CA 0.837 62.747 62.300 -0.650 0.000 1.170 48 V CB -0.237 31.562 31.823 -0.040 0.000 0.917 48 V HN 1.025 nan 8.190 nan 0.000 0.478 49 A N -0.218 121.927 122.820 -1.125 0.000 2.597 49 A HA 0.664 5.015 4.320 0.052 0.000 0.292 49 A C -1.622 175.952 177.584 -0.016 0.000 1.057 49 A CA -0.198 51.424 52.037 -0.693 0.000 0.674 49 A CB 0.741 19.509 19.000 -0.386 0.000 1.278 49 A HN 1.095 nan 8.150 nan 0.000 0.416 50 W N 0.898 122.205 121.300 0.012 0.000 3.029 50 W HA 0.835 5.525 4.660 0.049 0.000 0.339 50 W C -1.435 174.987 176.519 -0.161 0.000 1.198 50 W CA -0.708 56.530 57.345 -0.179 0.000 1.148 50 W CB 1.190 30.294 29.460 -0.593 0.000 1.451 50 W HN 0.964 nan 8.180 nan 0.000 0.564 51 I N 0.680 121.463 120.570 0.356 0.000 3.784 51 I HA 0.533 4.735 4.170 0.052 0.000 0.282 51 I C -2.366 173.955 176.117 0.339 0.000 1.135 51 I CA -1.955 59.531 61.300 0.311 0.000 1.237 51 I CB 2.432 40.518 38.000 0.143 0.000 1.324 51 I HN 0.169 nan 8.210 nan 0.000 0.437 52 P HA 0.166 nan 4.420 nan 0.000 0.450 52 P C 0.657 177.994 177.300 0.062 0.000 1.203 52 P CA 0.456 63.602 63.100 0.077 0.000 1.744 52 P CB 0.704 32.436 31.700 0.054 0.000 1.453 53 S N 0.981 116.715 115.700 0.057 0.000 2.382 53 S HA -0.168 4.333 4.470 0.052 0.000 0.228 53 S C 1.360 175.990 174.600 0.050 0.000 1.027 53 S CA 2.014 60.241 58.200 0.045 0.000 0.991 53 S CB -1.130 62.092 63.200 0.036 0.000 0.823 53 S HN 0.171 nan 8.310 nan 0.000 0.469 54 D N -1.220 119.219 120.400 0.065 0.000 2.500 54 D HA 0.309 4.981 4.640 0.052 0.000 0.217 54 D C 1.257 177.602 176.300 0.076 0.000 1.159 54 D CA 0.356 54.395 54.000 0.066 0.000 0.828 54 D CB -0.472 40.368 40.800 0.067 0.000 1.039 54 D HN 0.558 nan 8.370 nan 0.000 0.512 55 G N 0.742 109.595 108.800 0.089 0.000 2.168 55 G HA2 -0.353 3.639 3.960 0.052 0.000 0.257 55 G HA3 -0.353 3.639 3.960 0.052 0.000 0.257 55 G C 0.121 175.077 174.900 0.094 0.000 0.997 55 G CA 0.136 45.290 45.100 0.090 0.000 0.708 55 G HN 0.583 nan 8.290 nan 0.000 0.520 56 N N 1.019 119.798 118.700 0.132 0.000 2.492 56 N HA 0.507 5.278 4.740 0.052 0.000 0.260 56 N C 0.607 176.159 175.510 0.069 0.000 1.215 56 N CA 1.126 54.260 53.050 0.140 0.000 0.923 56 N CB 0.698 39.335 38.487 0.250 0.000 1.092 56 N HN 0.739 nan 8.380 nan 0.000 0.448 57 T N -0.725 113.693 114.554 -0.228 0.000 2.864 57 T HA 0.582 4.964 4.350 0.052 0.000 0.299 57 T C -1.232 172.823 174.700 -1.074 0.000 1.166 57 T CA -0.927 60.777 62.100 -0.659 0.000 1.007 57 T CB 2.168 70.799 68.868 -0.395 0.000 1.219 57 T HN 0.349 nan 8.240 nan 0.000 0.506 58 D N -0.919 118.603 120.400 -1.463 0.000 2.655 58 D HA 0.575 5.246 4.640 0.052 0.000 0.229 58 D C -1.929 173.940 176.300 -0.718 0.000 1.229 58 D CA -0.354 53.118 54.000 -0.879 0.000 0.807 58 D CB 1.816 42.152 40.800 -0.773 0.000 1.514 58 D HN 0.630 nan 8.370 nan 0.000 0.444 59 Y N 0.053 120.320 120.300 -0.055 0.000 2.512 59 Y HA 0.665 5.245 4.550 0.051 0.000 0.348 59 Y C 0.506 176.381 175.900 -0.042 0.000 0.990 59 Y CA -1.218 56.776 58.100 -0.176 0.000 1.033 59 Y CB 2.003 40.371 38.460 -0.153 0.000 1.259 59 Y HN 0.426 nan 8.280 nan 0.000 0.461 60 A N 1.243 123.970 122.820 -0.154 0.000 2.498 60 A HA 0.077 4.428 4.320 0.052 0.000 0.239 60 A C 0.834 178.453 177.584 0.057 0.000 1.068 60 A CA -0.131 51.955 52.037 0.081 0.000 0.766 60 A CB 0.098 19.072 19.000 -0.043 0.000 1.003 60 A HN 0.900 nan 8.150 nan 0.000 0.497 61 D N 1.210 121.665 120.400 0.092 0.000 2.182 61 D HA -0.145 4.526 4.640 0.052 0.000 0.201 61 D C 2.189 178.466 176.300 -0.038 0.000 0.986 61 D CA 2.032 56.053 54.000 0.035 0.000 0.847 61 D CB -0.110 40.721 40.800 0.050 0.000 0.942 61 D HN 0.687 nan 8.370 nan 0.000 0.467 62 S N -0.840 114.824 115.700 -0.060 0.000 2.561 62 S HA -0.002 4.499 4.470 0.052 0.000 0.225 62 S C 1.689 176.144 174.600 -0.241 0.000 0.977 62 S CA 0.168 58.301 58.200 -0.112 0.000 0.926 62 S CB 0.437 63.587 63.200 -0.084 0.000 0.769 62 S HN 0.069 nan 8.310 nan 0.000 0.533 63 V N 0.020 119.749 119.914 -0.309 0.000 3.562 63 V HA 0.311 4.462 4.120 0.052 0.000 0.270 63 V C 0.682 176.529 176.094 -0.411 0.000 1.418 63 V CA -0.235 61.712 62.300 -0.587 0.000 1.033 63 V CB 0.237 31.635 31.823 -0.707 0.000 0.820 63 V HN 0.308 nan 8.190 nan 0.000 0.441 64 K N 0.360 120.601 120.400 -0.264 0.000 2.448 64 K HA 0.341 4.693 4.320 0.052 0.000 0.278 64 K C 1.345 177.780 176.600 -0.274 0.000 1.009 64 K CA 1.178 57.281 56.287 -0.307 0.000 0.995 64 K CB 0.548 32.961 32.500 -0.145 0.000 0.917 64 K HN 0.347 nan 8.250 nan 0.000 0.481 65 G N 3.672 112.273 108.800 -0.332 0.000 2.640 65 G HA2 -0.359 3.632 3.960 0.052 0.000 0.226 65 G HA3 -0.359 3.632 3.960 0.052 0.000 0.226 65 G C 1.019 175.827 174.900 -0.154 0.000 1.222 65 G CA 0.382 45.358 45.100 -0.206 0.000 0.729 65 G HN 0.695 nan 8.290 nan 0.000 0.516 66 R N -0.551 119.877 120.500 -0.119 0.000 2.100 66 R HA 0.307 4.679 4.340 0.052 0.000 0.220 66 R C 0.514 176.949 176.300 0.224 0.000 1.091 66 R CA 0.788 56.906 56.100 0.030 0.000 0.986 66 R CB 0.026 30.355 30.300 0.048 0.000 0.888 66 R HN 0.327 nan 8.270 nan 0.000 0.444 67 F N 0.669 120.494 119.950 -0.210 0.000 2.458 67 F HA 0.371 4.927 4.527 0.048 0.000 0.330 67 F C 0.221 175.898 175.800 -0.205 0.000 1.082 67 F CA -1.227 56.673 58.000 -0.166 0.000 0.995 67 F CB 1.894 40.842 39.000 -0.087 0.000 1.170 67 F HN -0.298 nan 8.300 nan 0.000 0.478 68 T N 3.926 118.539 114.554 0.098 0.000 2.881 68 T HA 0.457 4.838 4.350 0.052 0.000 0.291 68 T C -0.540 174.275 174.700 0.191 0.000 0.990 68 T CA -0.384 61.806 62.100 0.150 0.000 0.976 68 T CB 1.414 70.304 68.868 0.037 0.000 0.970 68 T HN 0.482 nan 8.240 nan 0.000 0.438 69 I N 3.731 124.492 120.570 0.319 0.000 2.396 69 I HA 0.636 4.837 4.170 0.052 0.000 0.292 69 I C 0.069 176.292 176.117 0.177 0.000 0.999 69 I CA 0.130 61.536 61.300 0.177 0.000 1.310 69 I CB 0.692 38.746 38.000 0.089 0.000 1.404 69 I HN 0.827 nan 8.210 nan 0.000 0.496 70 S N 5.708 121.539 115.700 0.219 0.000 2.671 70 S HA 0.952 5.453 4.470 0.052 0.000 0.277 70 S C -1.023 173.744 174.600 0.277 0.000 1.165 70 S CA -0.696 57.636 58.200 0.220 0.000 0.822 70 S CB 1.817 65.131 63.200 0.190 0.000 1.150 70 S HN 0.935 nan 8.310 nan 0.000 0.479 71 A N 0.300 123.262 122.820 0.238 0.000 2.549 71 A HA 0.734 5.085 4.320 0.052 0.000 0.297 71 A C -2.005 175.696 177.584 0.195 0.000 1.061 71 A CA -0.480 51.667 52.037 0.182 0.000 0.690 71 A CB 1.778 20.835 19.000 0.095 0.000 1.287 71 A HN 0.771 nan 8.150 nan 0.000 0.402 72 D N 1.976 122.490 120.400 0.190 0.000 2.454 72 D HA 0.335 5.006 4.640 0.052 0.000 0.247 72 D C 1.378 177.715 176.300 0.061 0.000 1.129 72 D CA 0.444 54.540 54.000 0.159 0.000 0.877 72 D CB 1.410 42.367 40.800 0.261 0.000 1.082 72 D HN 0.565 nan 8.370 nan 0.000 0.537 73 T N -0.229 114.346 114.554 0.036 0.000 2.915 73 T HA -0.174 4.207 4.350 0.052 0.000 0.269 73 T C 1.780 176.474 174.700 -0.011 0.000 1.071 73 T CA 1.373 63.472 62.100 -0.001 0.000 1.132 73 T CB -0.178 68.693 68.868 0.004 0.000 0.878 73 T HN 0.266 nan 8.240 nan 0.000 0.479 74 S N 1.345 117.050 115.700 0.009 0.000 2.481 74 S HA 0.068 4.569 4.470 0.052 0.000 0.231 74 S C 1.705 176.305 174.600 -0.000 0.000 0.996 74 S CA 0.289 58.491 58.200 0.003 0.000 0.942 74 S CB -0.364 62.843 63.200 0.013 0.000 0.768 74 S HN 0.615 nan 8.310 nan 0.000 0.520 75 K N 0.549 120.954 120.400 0.008 0.000 2.358 75 K HA 0.263 4.614 4.320 0.052 0.000 0.200 75 K C 0.031 176.599 176.600 -0.054 0.000 1.030 75 K CA -0.033 56.254 56.287 0.000 0.000 1.097 75 K CB 0.040 32.575 32.500 0.058 0.000 0.862 75 K HN 0.255 nan 8.250 nan 0.000 0.534 76 N N 1.834 120.485 118.700 -0.082 0.000 2.716 76 N HA -0.147 4.624 4.740 0.052 0.000 0.250 76 N C -1.610 173.787 175.510 -0.188 0.000 1.033 76 N CA 1.048 54.005 53.050 -0.155 0.000 0.727 76 N CB -0.850 37.520 38.487 -0.195 0.000 0.950 76 N HN 0.090 nan 8.380 nan 0.000 0.541 77 T N -0.571 113.876 114.554 -0.177 0.000 2.893 77 T HA 0.811 5.192 4.350 0.052 0.000 0.293 77 T C -0.285 174.166 174.700 -0.415 0.000 1.027 77 T CA -0.023 61.898 62.100 -0.299 0.000 0.988 77 T CB 1.894 70.571 68.868 -0.319 0.000 1.043 77 T HN 0.350 nan 8.240 nan 0.000 0.461 78 A N 2.194 124.771 122.820 -0.406 0.000 2.330 78 A HA 0.930 5.281 4.320 0.052 0.000 0.329 78 A C -1.727 175.656 177.584 -0.335 0.000 1.135 78 A CA -0.665 51.214 52.037 -0.263 0.000 0.817 78 A CB 0.881 19.881 19.000 0.000 0.000 1.269 78 A HN 0.783 nan 8.150 nan 0.000 0.469 79 Y N -0.842 119.635 120.300 0.295 0.000 2.545 79 Y HA 0.631 5.212 4.550 0.052 0.000 0.348 79 Y C -0.673 175.251 175.900 0.040 0.000 1.002 79 Y CA -0.851 57.359 58.100 0.182 0.000 1.039 79 Y CB 2.190 40.679 38.460 0.047 0.000 1.271 79 Y HN 0.531 nan 8.280 nan 0.000 0.467 80 L N 2.834 123.934 121.223 -0.204 0.000 2.377 80 L HA 0.510 4.881 4.340 0.052 0.000 0.270 80 L C -0.832 175.760 176.870 -0.462 0.000 0.991 80 L CA -0.574 53.925 54.840 -0.569 0.000 0.851 80 L CB 1.219 42.433 42.059 -1.409 0.000 1.218 80 L HN 0.690 nan 8.230 nan 0.000 0.420 81 Q N 4.085 123.706 119.800 -0.297 0.000 2.259 81 Q HA 0.829 5.200 4.340 0.052 0.000 0.246 81 Q C -1.730 173.998 176.000 -0.454 0.000 0.920 81 Q CA 0.068 55.692 55.803 -0.299 0.000 0.895 81 Q CB 1.246 29.882 28.738 -0.169 0.000 1.220 81 Q HN 0.711 nan 8.270 nan 0.000 0.439 82 L N 2.821 124.086 121.223 0.070 0.000 2.703 82 L HA 0.505 4.876 4.340 0.052 0.000 0.257 82 L C -1.053 175.867 176.870 0.082 0.000 0.923 82 L CA -0.613 54.287 54.840 0.100 0.000 0.936 82 L CB 2.169 44.257 42.059 0.048 0.000 1.482 82 L HN 0.706 nan 8.230 nan 0.000 0.432 83 R N 0.999 121.560 120.500 0.100 0.000 2.892 83 R HA 0.716 5.088 4.340 0.052 0.000 0.265 83 R C 0.732 177.087 176.300 0.092 0.000 1.025 83 R CA -0.345 55.800 56.100 0.076 0.000 0.982 83 R CB 1.380 31.715 30.300 0.057 0.000 1.185 83 R HN 0.681 nan 8.270 nan 0.000 0.484 84 A N 1.008 123.874 122.820 0.078 0.000 1.986 84 A HA -0.214 4.137 4.320 0.052 0.000 0.220 84 A C 1.499 179.142 177.584 0.098 0.000 1.171 84 A CA 1.714 53.805 52.037 0.090 0.000 0.640 84 A CB -0.488 18.556 19.000 0.073 0.000 0.811 84 A HN 0.817 nan 8.150 nan 0.000 0.451 85 E N 0.530 120.780 120.200 0.083 0.000 2.267 85 E HA -0.133 4.248 4.350 0.052 0.000 0.197 85 E C 0.946 177.613 176.600 0.113 0.000 0.998 85 E CA 1.236 57.684 56.400 0.079 0.000 0.830 85 E CB -0.129 29.602 29.700 0.052 0.000 0.751 85 E HN 0.598 nan 8.360 nan 0.000 0.491 86 D N -0.176 120.321 120.400 0.160 0.000 2.349 86 D HA -0.011 4.661 4.640 0.052 0.000 0.215 86 D C -0.043 176.438 176.300 0.302 0.000 1.016 86 D CA 0.361 54.525 54.000 0.273 0.000 0.870 86 D CB 0.008 41.012 40.800 0.339 0.000 0.917 86 D HN 0.029 nan 8.370 nan 0.000 0.524 87 T N 1.575 116.251 114.554 0.204 0.000 2.829 87 T HA 0.403 4.784 4.350 0.052 0.000 0.293 87 T C 0.235 175.032 174.700 0.162 0.000 0.970 87 T CA 0.133 62.347 62.100 0.191 0.000 1.168 87 T CB 0.714 69.675 68.868 0.155 0.000 0.911 87 T HN 0.179 nan 8.240 nan 0.000 0.535 88 A N 3.055 125.982 122.820 0.179 0.000 2.522 88 A HA 0.535 4.886 4.320 0.052 0.000 0.294 88 A C -1.002 176.617 177.584 0.059 0.000 1.001 88 A CA -0.871 51.188 52.037 0.038 0.000 0.642 88 A CB 0.675 19.560 19.000 -0.191 0.000 1.326 88 A HN 0.566 nan 8.150 nan 0.000 0.435 89 V N 1.382 121.269 119.914 -0.045 0.000 2.488 89 V HA 0.369 4.520 4.120 0.052 0.000 0.277 89 V C -0.877 175.069 176.094 -0.247 0.000 1.046 89 V CA 0.191 62.428 62.300 -0.105 0.000 0.986 89 V CB 0.336 32.044 31.823 -0.192 0.000 0.989 89 V HN 0.642 nan 8.190 nan 0.000 0.475 90 Y N 4.529 124.749 120.300 -0.134 0.000 2.328 90 Y HA 0.577 5.161 4.550 0.057 0.000 0.337 90 Y C -0.239 175.666 175.900 0.009 0.000 1.008 90 Y CA -0.537 57.598 58.100 0.059 0.000 1.129 90 Y CB 1.106 39.658 38.460 0.153 0.000 1.185 90 Y HN 0.528 nan 8.280 nan 0.000 0.476 91 Y N 1.821 122.401 120.300 0.468 0.000 2.446 91 Y HA 0.553 5.118 4.550 0.025 0.000 0.338 91 Y C 0.236 176.245 175.900 0.183 0.000 1.055 91 Y CA -1.389 56.934 58.100 0.372 0.000 1.101 91 Y CB 1.242 39.990 38.460 0.479 0.000 1.221 91 Y HN 0.690 nan 8.280 nan 0.000 0.460 92 C N 0.660 119.938 119.300 -0.036 0.000 2.397 92 C HA 1.031 5.523 4.460 0.052 0.000 0.343 92 C C -0.110 174.683 174.990 -0.328 0.000 1.188 92 C CA -0.764 57.914 59.018 -0.565 0.000 1.992 92 C CB 0.408 27.462 27.740 -1.143 0.000 2.358 92 C HN 1.056 nan 8.230 nan 0.000 0.518 93 A N 2.152 124.700 122.820 -0.454 0.000 2.594 93 A HA 0.831 5.182 4.320 0.052 0.000 0.295 93 A C -0.820 176.561 177.584 -0.338 0.000 1.071 93 A CA -0.685 51.007 52.037 -0.575 0.000 0.685 93 A CB 1.188 19.357 19.000 -1.385 0.000 1.285 93 A HN 1.147 nan 8.150 nan 0.000 0.405 94 R N 0.992 121.324 120.500 -0.279 0.000 2.368 94 R HA 0.605 4.976 4.340 0.052 0.000 0.302 94 R C -0.334 175.819 176.300 -0.245 0.000 1.002 94 R CA -0.519 55.474 56.100 -0.178 0.000 0.929 94 R CB 0.935 31.089 30.300 -0.245 0.000 1.073 94 R HN 0.776 nan 8.270 nan 0.000 0.464 95 R N 4.059 124.455 120.500 -0.174 0.000 2.229 95 R HA 0.298 4.669 4.340 0.052 0.000 0.332 95 R C -1.292 174.875 176.300 -0.222 0.000 0.989 95 R CA -0.550 55.406 56.100 -0.240 0.000 0.842 95 R CB 1.533 31.667 30.300 -0.275 0.000 1.119 95 R HN 0.456 nan 8.270 nan 0.000 0.456 96 V N 5.321 125.075 119.914 -0.266 0.000 2.612 96 V HA 0.537 4.689 4.120 0.052 0.000 0.301 96 V C -0.857 174.962 176.094 -0.459 0.000 1.046 96 V CA -0.386 61.706 62.300 -0.347 0.000 0.946 96 V CB 1.517 33.125 31.823 -0.358 0.000 1.003 96 V HN 0.981 nan 8.190 nan 0.000 0.459 97 C N 4.753 123.731 119.300 -0.537 0.000 2.712 97 C HA 0.795 5.287 4.460 0.052 0.000 0.308 97 C C -1.021 173.595 174.990 -0.622 0.000 1.201 97 C CA -0.796 57.923 59.018 -0.499 0.000 1.554 97 C CB 1.485 29.073 27.740 -0.253 0.000 2.117 97 C HN 0.884 nan 8.230 nan 0.000 0.480 101 D N 1.099 121.426 120.400 -0.122 0.000 2.216 101 D HA 0.007 4.679 4.640 0.052 0.000 0.208 101 D C -0.171 175.948 176.300 -0.302 0.000 0.960 101 D CA 1.396 55.294 54.000 -0.171 0.000 0.861 101 D CB 0.176 40.838 40.800 -0.230 0.000 0.985 101 D HN 0.430 nan 8.370 nan 0.000 0.493 102 Y N -0.877 119.401 120.300 -0.037 0.000 2.364 102 Y HA 0.450 5.031 4.550 0.052 0.000 0.340 102 Y C -0.740 175.145 175.900 -0.025 0.000 0.975 102 Y CA -1.069 57.049 58.100 0.029 0.000 1.089 102 Y CB 1.397 39.811 38.460 -0.077 0.000 1.192 102 Y HN -0.192 nan 8.280 nan 0.000 0.454 103 W N 1.144 122.496 121.300 0.087 0.000 2.844 103 W HA 0.667 5.367 4.660 0.066 0.000 0.340 103 W C 0.347 176.928 176.519 0.103 0.000 1.093 103 W CA -1.212 56.163 57.345 0.051 0.000 1.212 103 W CB 1.564 31.004 29.460 -0.034 0.000 1.422 103 W HN 0.705 nan 8.180 nan 0.000 0.515 104 G N 1.518 110.511 108.800 0.322 0.000 2.667 104 G HA2 0.145 4.136 3.960 0.052 0.000 0.250 104 G HA3 0.145 4.136 3.960 0.052 0.000 0.250 104 G C 0.794 175.921 174.900 0.378 0.000 1.212 104 G CA -0.319 44.944 45.100 0.271 0.000 0.874 104 G HN 0.563 nan 8.290 nan 0.000 0.561 105 Q N -0.030 119.935 119.800 0.276 0.000 2.369 105 Q HA 0.181 4.552 4.340 0.052 0.000 0.206 105 Q C 0.876 177.060 176.000 0.307 0.000 0.963 105 Q CA 1.143 57.103 55.803 0.263 0.000 0.894 105 Q CB -0.385 28.447 28.738 0.157 0.000 0.965 105 Q HN 1.876 nan 8.270 nan 0.000 0.475 106 G N 0.231 109.166 108.800 0.225 0.000 2.785 106 G HA2 -0.128 3.863 3.960 0.052 0.000 0.686 106 G HA3 -0.128 3.863 3.960 0.052 0.000 0.686 106 G C -1.043 173.828 174.900 -0.047 0.000 1.155 106 G CA -0.106 44.889 45.100 -0.176 0.000 0.760 106 G HN 0.372 nan 8.290 nan 0.000 0.624 107 T N 1.848 116.381 114.554 -0.036 0.000 2.916 107 T HA 0.608 4.990 4.350 0.052 0.000 0.298 107 T C -0.020 174.707 174.700 0.046 0.000 1.031 107 T CA -0.620 61.497 62.100 0.029 0.000 0.993 107 T CB 1.187 70.099 68.868 0.073 0.000 1.045 107 T HN 1.019 nan 8.240 nan 0.000 0.454 108 L N 5.847 127.084 121.223 0.022 0.000 2.281 108 L HA 0.639 5.010 4.340 0.052 0.000 0.285 108 L C -0.890 176.008 176.870 0.047 0.000 1.074 108 L CA -0.508 54.354 54.840 0.037 0.000 0.817 108 L CB 0.890 42.945 42.059 -0.006 0.000 1.168 108 L HN 0.455 nan 8.230 nan 0.000 0.434 109 V N 4.059 124.043 119.914 0.116 0.000 2.384 109 V HA 0.360 4.511 4.120 0.052 0.000 0.287 109 V C -0.016 176.134 176.094 0.094 0.000 1.020 109 V CA -0.424 61.916 62.300 0.066 0.000 0.850 109 V CB 1.864 33.693 31.823 0.009 0.000 0.987 109 V HN 0.770 nan 8.190 nan 0.000 0.436 110 T N 4.617 119.201 114.554 0.051 0.000 2.786 110 T HA 0.485 4.866 4.350 0.052 0.000 0.283 110 T C -0.308 174.455 174.700 0.105 0.000 0.992 110 T CA -0.376 61.772 62.100 0.080 0.000 0.954 110 T CB 1.506 70.384 68.868 0.017 0.000 0.934 110 T HN 0.304 nan 8.240 nan 0.000 0.440 111 V N 3.477 123.471 119.914 0.134 0.000 2.311 111 V HA 0.730 4.882 4.120 0.052 0.000 0.275 111 V C 0.134 176.320 176.094 0.153 0.000 1.022 111 V CA -0.328 62.044 62.300 0.121 0.000 0.830 111 V CB 0.825 32.711 31.823 0.105 0.000 1.012 111 V HN 0.935 nan 8.190 nan 0.000 0.452 112 S N 2.768 118.565 115.700 0.162 0.000 2.552 112 S HA 0.385 4.886 4.470 0.052 0.000 0.272 112 S C 0.750 175.409 174.600 0.099 0.000 1.150 112 S CA 0.152 58.445 58.200 0.156 0.000 0.849 112 S CB 2.158 65.543 63.200 0.309 0.000 1.113 112 S HN 0.847 nan 8.310 nan 0.000 0.458 113 S N 1.923 117.641 115.700 0.030 0.000 2.524 113 S HA 0.423 4.924 4.470 0.052 0.000 0.216 113 S C 0.926 175.510 174.600 -0.027 0.000 0.987 113 S CA 0.313 58.517 58.200 0.007 0.000 0.909 113 S CB -0.313 62.880 63.200 -0.012 0.000 0.781 113 S HN 1.205 nan 8.310 nan 0.000 0.521 114 A N 1.873 124.626 122.820 -0.112 0.000 2.483 114 A HA 0.539 4.890 4.320 0.052 0.000 0.238 114 A C 0.559 178.116 177.584 -0.045 0.000 1.070 114 A CA -0.263 51.634 52.037 -0.233 0.000 0.770 114 A CB 0.054 18.615 19.000 -0.731 0.000 1.008 114 A HN 0.366 nan 8.150 nan 0.000 0.497 115 S N 0.274 115.967 115.700 -0.012 0.000 2.603 115 S HA 0.433 4.934 4.470 0.052 0.000 0.268 115 S C 0.886 175.624 174.600 0.229 0.000 1.317 115 S CA 0.092 58.350 58.200 0.097 0.000 1.012 115 S CB 0.631 63.865 63.200 0.058 0.000 0.926 115 S HN 1.040 nan 8.310 nan 0.000 0.539 116 T N 0.529 115.230 114.554 0.245 0.000 2.932 116 T HA 0.316 4.697 4.350 0.052 0.000 0.312 116 T C -0.389 174.466 174.700 0.258 0.000 1.071 116 T CA -0.354 61.926 62.100 0.300 0.000 1.128 116 T CB 0.164 69.151 68.868 0.198 0.000 0.984 116 T HN 0.576 nan 8.240 nan 0.000 0.549 117 K N 1.373 121.965 120.400 0.320 0.000 2.565 117 K HA 0.505 4.856 4.320 0.052 0.000 0.251 117 K C 0.012 176.731 176.600 0.198 0.000 0.956 117 K CA -0.739 55.680 56.287 0.220 0.000 0.809 117 K CB 1.643 34.247 32.500 0.174 0.000 1.267 117 K HN 0.946 nan 8.250 nan 0.000 0.438 118 G N 3.531 112.418 108.800 0.144 0.000 2.507 118 G HA2 0.399 4.390 3.960 0.052 0.000 0.271 118 G HA3 0.399 4.390 3.960 0.052 0.000 0.271 118 G C -2.461 172.423 174.900 -0.027 0.000 1.189 118 G CA -1.076 44.057 45.100 0.056 0.000 0.859 118 G HN 0.407 nan 8.290 nan 0.000 0.542 119 P HA 0.220 nan 4.420 nan 0.000 0.277 119 P C -0.330 176.892 177.300 -0.131 0.000 1.240 119 P CA -0.336 62.718 63.100 -0.077 0.000 0.798 119 P CB 1.337 32.927 31.700 -0.183 0.000 0.979 120 S N 0.607 116.198 115.700 -0.182 0.000 2.537 120 S HA 0.342 4.843 4.470 0.052 0.000 0.275 120 S C 0.016 174.208 174.600 -0.682 0.000 1.272 120 S CA -0.530 57.404 58.200 -0.442 0.000 1.050 120 S CB 0.500 63.407 63.200 -0.487 0.000 0.961 120 S HN 0.209 nan 8.310 nan 0.000 0.496 121 V N 4.730 124.230 119.914 -0.691 0.000 2.378 121 V HA 0.494 4.645 4.120 0.052 0.000 0.288 121 V C -1.153 174.665 176.094 -0.460 0.000 1.016 121 V CA -0.565 61.447 62.300 -0.480 0.000 0.840 121 V CB 0.376 32.049 31.823 -0.250 0.000 0.994 121 V HN 0.712 nan 8.190 nan 0.000 0.431 122 F N 6.156 126.125 119.950 0.032 0.000 2.508 122 F HA 0.650 5.208 4.527 0.052 0.000 0.325 122 F C -2.102 173.732 175.800 0.057 0.000 1.090 122 F CA -3.107 54.917 58.000 0.040 0.000 0.945 122 F CB 1.798 40.824 39.000 0.042 0.000 1.156 122 F HN 0.270 nan 8.300 nan 0.000 0.463 123 P HA 0.208 nan 4.420 nan 0.000 0.275 123 P C -0.889 176.519 177.300 0.181 0.000 1.227 123 P CA -0.119 63.097 63.100 0.194 0.000 0.781 123 P CB 1.177 32.973 31.700 0.161 0.000 0.906 124 L N 2.404 123.735 121.223 0.181 0.000 2.287 124 L HA 0.460 4.832 4.340 0.052 0.000 0.280 124 L C 0.801 177.738 176.870 0.112 0.000 1.055 124 L CA -0.783 54.139 54.840 0.137 0.000 0.863 124 L CB 0.773 42.919 42.059 0.144 0.000 1.245 124 L HN 0.366 nan 8.230 nan 0.000 0.432 125 A N 5.870 128.742 122.820 0.086 0.000 2.363 125 A HA 0.643 4.994 4.320 0.052 0.000 0.270 125 A C -2.159 175.451 177.584 0.043 0.000 1.121 125 A CA -1.184 50.897 52.037 0.072 0.000 0.800 125 A CB -0.077 18.963 19.000 0.067 0.000 1.052 125 A HN 0.411 nan 8.150 nan 0.000 0.493 126 P HA 0.228 nan 4.420 nan 0.000 0.271 126 P C 0.264 177.572 177.300 0.013 0.000 1.216 126 P CA 0.685 63.787 63.100 0.004 0.000 0.776 126 P CB 1.035 32.724 31.700 -0.018 0.000 0.881 135 T N 0.822 115.366 114.554 -0.016 0.000 2.823 135 T HA 0.791 5.172 4.350 0.052 0.000 0.279 135 T C 0.201 174.880 174.700 -0.035 0.000 0.998 135 T CA 0.164 62.247 62.100 -0.029 0.000 0.994 135 T CB 1.664 70.514 68.868 -0.029 0.000 0.960 135 T HN 1.290 nan 8.240 nan 0.000 0.448 136 A N 1.985 124.771 122.820 -0.056 0.000 2.374 136 A HA 0.916 5.268 4.320 0.052 0.000 0.317 136 A C -0.448 177.072 177.584 -0.106 0.000 1.094 136 A CA -0.861 51.136 52.037 -0.066 0.000 0.765 136 A CB 1.196 20.159 19.000 -0.062 0.000 1.268 136 A HN 1.013 nan 8.150 nan 0.000 0.438 137 A N 1.035 123.802 122.820 -0.089 0.000 2.337 137 A HA 0.837 5.189 4.320 0.052 0.000 0.329 137 A C -0.585 176.929 177.584 -0.117 0.000 1.146 137 A CA -0.413 51.558 52.037 -0.109 0.000 0.800 137 A CB 0.545 19.517 19.000 -0.046 0.000 1.220 137 A HN 1.988 nan 8.150 nan 0.000 0.472 138 L N -0.788 120.327 121.223 -0.179 0.000 2.491 138 L HA 1.081 5.453 4.340 0.052 0.000 0.254 138 L C -0.030 176.787 176.870 -0.089 0.000 1.048 138 L CA -0.083 54.687 54.840 -0.117 0.000 0.855 138 L CB 1.432 43.395 42.059 -0.160 0.000 1.466 138 L HN 1.296 nan 8.230 nan 0.000 0.409 139 G N -1.353 107.528 108.800 0.135 0.000 2.554 139 G HA2 0.604 4.595 3.960 0.052 0.000 0.306 139 G HA3 0.604 4.595 3.960 0.052 0.000 0.306 139 G C -1.626 173.569 174.900 0.493 0.000 1.320 139 G CA -0.128 45.206 45.100 0.391 0.000 0.800 139 G HN 1.436 nan 8.290 nan 0.000 0.481 140 c N -1.115 117.745 118.600 0.434 0.000 2.626 140 c HA 0.831 5.432 4.570 0.052 0.000 0.310 140 c C -0.606 173.600 174.090 0.194 0.000 1.191 140 c CA -1.148 55.314 56.329 0.222 0.000 1.517 140 c CB 0.541 43.069 42.510 0.030 0.000 2.102 140 c HN 0.940 nan 8.230 nan 0.000 0.479 141 L N 3.689 125.021 121.223 0.181 0.000 2.257 141 L HA 0.693 5.064 4.340 0.052 0.000 0.290 141 L C -0.389 176.550 176.870 0.114 0.000 1.044 141 L CA -0.127 54.826 54.840 0.188 0.000 0.810 141 L CB 1.186 43.398 42.059 0.256 0.000 1.193 141 L HN 0.717 nan 8.230 nan 0.000 0.425 142 V N 5.872 125.849 119.914 0.105 0.000 2.304 142 V HA 0.441 4.592 4.120 0.052 0.000 0.269 142 V C 0.129 176.334 176.094 0.184 0.000 1.036 142 V CA -0.587 61.740 62.300 0.046 0.000 0.840 142 V CB 0.610 32.427 31.823 -0.010 0.000 1.036 142 V HN 0.725 nan 8.190 nan 0.000 0.466 143 K N 2.783 123.255 120.400 0.121 0.000 2.259 143 K HA 0.466 4.818 4.320 0.052 0.000 0.252 143 K C -0.839 175.865 176.600 0.173 0.000 0.936 143 K CA -0.592 55.808 56.287 0.188 0.000 0.810 143 K CB 1.206 33.855 32.500 0.249 0.000 1.143 143 K HN 0.639 nan 8.250 nan 0.000 0.427 144 D N 2.052 122.533 120.400 0.135 0.000 2.778 144 D HA -0.199 4.472 4.640 0.052 0.000 0.246 144 D C -1.230 175.143 176.300 0.121 0.000 1.107 144 D CA 1.124 55.171 54.000 0.078 0.000 0.732 144 D CB -1.433 39.419 40.800 0.086 0.000 1.055 144 D HN 0.479 nan 8.370 nan 0.000 0.429 145 Y N -1.492 118.836 120.300 0.047 0.000 2.598 145 Y HA 0.826 5.400 4.550 0.041 0.000 0.340 145 Y C -0.913 175.135 175.900 0.246 0.000 1.038 145 Y CA -1.739 56.348 58.100 -0.021 0.000 1.100 145 Y CB 1.568 39.809 38.460 -0.365 0.000 1.281 145 Y HN -0.036 nan 8.280 nan 0.000 0.488 146 F N 2.923 123.007 119.950 0.223 0.000 2.654 146 F HA 0.591 5.152 4.527 0.057 0.000 0.314 146 F C -2.942 173.098 175.800 0.400 0.000 1.116 146 F CA -2.048 56.133 58.000 0.302 0.000 1.017 146 F CB 2.203 41.308 39.000 0.175 0.000 1.285 146 F HN 0.455 nan 8.300 nan 0.000 0.448 147 P HA 0.207 nan 4.420 nan 0.000 0.302 147 P C -0.875 176.331 177.300 -0.157 0.000 1.307 147 P CA -0.165 62.399 63.100 -0.893 0.000 0.754 147 P CB 0.905 32.131 31.700 -0.789 0.000 1.298 148 E N 0.059 120.030 120.200 -0.382 0.000 2.392 148 E HA 0.189 4.571 4.350 0.052 0.000 0.256 148 E C -1.782 174.765 176.600 -0.089 0.000 1.145 148 E CA -1.155 55.124 56.400 -0.202 0.000 0.929 148 E CB -0.360 29.088 29.700 -0.420 0.000 0.998 148 E HN 0.452 nan 8.360 nan 0.000 0.442 149 P HA 0.287 nan 4.420 nan 0.000 0.288 149 P C -1.082 176.233 177.300 0.025 0.000 1.297 149 P CA -0.546 62.552 63.100 -0.003 0.000 0.864 149 P CB 1.238 32.917 31.700 -0.035 0.000 1.237 150 V N 0.126 119.995 119.914 -0.074 0.000 2.715 150 V HA 0.579 4.730 4.120 0.052 0.000 0.310 150 V C -0.109 175.921 176.094 -0.108 0.000 1.054 150 V CA -0.324 61.866 62.300 -0.183 0.000 0.928 150 V CB 2.107 33.584 31.823 -0.578 0.000 1.007 150 V HN 0.899 nan 8.190 nan 0.000 0.437 151 T N 2.203 116.697 114.554 -0.100 0.000 2.856 151 T HA 0.819 5.201 4.350 0.052 0.000 0.283 151 T C -1.012 173.630 174.700 -0.096 0.000 1.008 151 T CA -0.665 61.392 62.100 -0.072 0.000 0.997 151 T CB 1.631 70.466 68.868 -0.054 0.000 0.992 151 T HN 0.431 nan 8.240 nan 0.000 0.454 152 V N 2.816 122.683 119.914 -0.078 0.000 2.588 152 V HA 0.775 4.927 4.120 0.052 0.000 0.304 152 V C 0.050 176.082 176.094 -0.104 0.000 1.042 152 V CA -0.757 61.466 62.300 -0.128 0.000 0.877 152 V CB 1.623 33.385 31.823 -0.102 0.000 0.996 152 V HN 1.294 nan 8.190 nan 0.000 0.425 153 S N 2.675 118.266 115.700 -0.182 0.000 2.671 153 S HA 0.836 5.337 4.470 0.052 0.000 0.299 153 S C -1.717 172.717 174.600 -0.276 0.000 1.116 153 S CA -0.795 57.346 58.200 -0.099 0.000 0.912 153 S CB 1.964 65.145 63.200 -0.031 0.000 1.130 153 S HN 0.526 nan 8.310 nan 0.000 0.501 154 W N 0.784 122.096 121.300 0.020 0.000 2.656 154 W HA 0.529 5.216 4.660 0.045 0.000 0.327 154 W C -0.219 176.327 176.519 0.045 0.000 1.041 154 W CA -0.265 57.106 57.345 0.044 0.000 1.229 154 W CB 0.942 30.436 29.460 0.056 0.000 1.397 154 W HN 0.829 nan 8.180 nan 0.000 0.479 155 N N 1.914 120.770 118.700 0.260 0.000 2.714 155 N HA -0.241 4.530 4.740 0.052 0.000 0.252 155 N C 0.165 175.724 175.510 0.082 0.000 1.014 155 N CA 1.664 54.805 53.050 0.151 0.000 0.735 155 N CB -1.683 36.903 38.487 0.165 0.000 0.924 155 N HN 0.535 nan 8.380 nan 0.000 0.540 156 S N -2.708 113.016 115.700 0.041 0.000 3.533 156 S HA -0.146 4.355 4.470 0.052 0.000 0.347 156 S C 1.389 176.008 174.600 0.032 0.000 1.101 156 S CA 1.877 60.086 58.200 0.016 0.000 1.009 156 S CB -1.549 61.655 63.200 0.006 0.000 0.916 156 S HN 1.611 nan 8.310 nan 0.000 0.496 157 G N -0.646 108.191 108.800 0.061 0.000 2.194 157 G HA2 -0.107 3.885 3.960 0.052 0.000 0.236 157 G HA3 -0.107 3.885 3.960 0.052 0.000 0.236 157 G C 0.809 175.750 174.900 0.068 0.000 0.987 157 G CA 0.808 45.946 45.100 0.063 0.000 0.635 157 G HN 1.653 nan 8.290 nan 0.000 0.520 158 A N -0.570 122.294 122.820 0.074 0.000 2.066 158 A HA 0.552 4.904 4.320 0.052 0.000 0.218 158 A C 1.214 178.845 177.584 0.078 0.000 1.157 158 A CA 1.242 53.317 52.037 0.063 0.000 0.670 158 A CB 0.093 19.123 19.000 0.051 0.000 0.804 158 A HN 0.945 nan 8.150 nan 0.000 0.453 159 L N 1.165 122.463 121.223 0.126 0.000 2.294 159 L HA 0.317 4.688 4.340 0.052 0.000 0.283 159 L C 0.934 177.864 176.870 0.101 0.000 1.015 159 L CA 0.336 55.247 54.840 0.119 0.000 0.831 159 L CB 1.597 43.768 42.059 0.186 0.000 1.217 159 L HN 0.458 nan 8.230 nan 0.000 0.420 160 T N -2.152 112.424 114.554 0.035 0.000 2.980 160 T HA 0.129 4.511 4.350 0.052 0.000 0.252 160 T C 0.776 175.444 174.700 -0.053 0.000 0.962 160 T CA -0.139 61.968 62.100 0.011 0.000 0.932 160 T CB 0.220 69.099 68.868 0.017 0.000 1.188 160 T HN 0.383 nan 8.240 nan 0.000 0.500 161 S N 1.498 117.162 115.700 -0.059 0.000 2.516 161 S HA 0.474 4.975 4.470 0.052 0.000 0.282 161 S C 1.509 176.015 174.600 -0.156 0.000 1.286 161 S CA 0.415 58.561 58.200 -0.090 0.000 1.066 161 S CB 0.232 63.397 63.200 -0.060 0.000 0.884 161 S HN 1.122 nan 8.310 nan 0.000 0.491 162 G N 2.001 110.674 108.800 -0.212 0.000 2.162 162 G HA2 -0.240 3.751 3.960 0.052 0.000 0.260 162 G HA3 -0.240 3.751 3.960 0.052 0.000 0.260 162 G C 0.110 174.729 174.900 -0.469 0.000 0.976 162 G CA 0.022 44.937 45.100 -0.310 0.000 0.655 162 G HN 0.687 nan 8.290 nan 0.000 0.533 163 V N 2.143 121.807 119.914 -0.417 0.000 2.583 163 V HA 0.511 4.662 4.120 0.052 0.000 0.287 163 V C 0.195 175.999 176.094 -0.482 0.000 1.051 163 V CA -0.461 61.621 62.300 -0.363 0.000 1.010 163 V CB 1.355 33.095 31.823 -0.139 0.000 0.988 163 V HN 0.356 nan 8.190 nan 0.000 0.478 164 H N 2.125 121.118 119.070 -0.129 0.000 2.906 164 H HA 0.377 4.963 4.556 0.049 0.000 0.324 164 H C -0.388 174.793 175.328 -0.244 0.000 0.973 164 H CA -0.474 55.417 56.048 -0.261 0.000 1.321 164 H CB 1.822 31.333 29.762 -0.418 0.000 1.535 164 H HN 0.544 nan 8.280 nan 0.000 0.518 165 T N 5.108 119.626 114.554 -0.060 0.000 2.743 165 T HA 0.290 4.671 4.350 0.052 0.000 0.292 165 T C 0.414 175.078 174.700 -0.061 0.000 0.972 165 T CA -0.449 61.668 62.100 0.027 0.000 0.967 165 T CB 0.017 68.942 68.868 0.095 0.000 0.926 165 T HN 0.168 nan 8.240 nan 0.000 0.459 166 F N 3.666 123.694 119.950 0.129 0.000 2.410 166 F HA 0.371 4.924 4.527 0.044 0.000 0.334 166 F C -1.550 174.309 175.800 0.098 0.000 1.134 166 F CA -2.253 55.807 58.000 0.100 0.000 1.227 166 F CB -0.012 39.043 39.000 0.092 0.000 1.194 166 F HN 0.345 nan 8.300 nan 0.000 0.571 167 P HA 0.111 nan 4.420 nan 0.000 0.267 167 P C -0.921 176.509 177.300 0.217 0.000 1.200 167 P CA -0.262 62.953 63.100 0.192 0.000 0.772 167 P CB 0.363 32.159 31.700 0.159 0.000 0.855 168 A N 2.624 125.563 122.820 0.199 0.000 2.445 168 A HA 0.353 4.705 4.320 0.052 0.000 0.242 168 A C -0.164 177.566 177.584 0.242 0.000 1.075 168 A CA 0.033 52.216 52.037 0.242 0.000 0.777 168 A CB 0.013 19.147 19.000 0.223 0.000 1.013 168 A HN 0.382 nan 8.150 nan 0.000 0.493 169 V N 3.279 123.333 119.914 0.233 0.000 2.604 169 V HA 0.279 4.430 4.120 0.052 0.000 0.305 169 V C 0.081 176.233 176.094 0.097 0.000 1.043 169 V CA -0.660 61.736 62.300 0.160 0.000 0.888 169 V CB 1.735 33.610 31.823 0.087 0.000 0.995 169 V HN 0.830 nan 8.190 nan 0.000 0.429 170 L N 4.559 125.775 121.223 -0.013 0.000 2.360 170 L HA 0.319 4.690 4.340 0.052 0.000 0.276 170 L C 0.372 177.147 176.870 -0.159 0.000 1.121 170 L CA 0.114 54.783 54.840 -0.285 0.000 0.845 170 L CB 1.144 43.039 42.059 -0.273 0.000 1.143 170 L HN 0.783 nan 8.230 nan 0.000 0.452 171 Q N 1.285 120.976 119.800 -0.182 0.000 2.249 171 Q HA 0.126 4.498 4.340 0.052 0.000 0.226 171 Q C 1.176 177.111 176.000 -0.108 0.000 0.983 171 Q CA -0.161 55.578 55.803 -0.106 0.000 0.930 171 Q CB 1.204 29.893 28.738 -0.082 0.000 1.193 171 Q HN 0.771 nan 8.270 nan 0.000 0.508 172 S N -0.797 114.860 115.700 -0.073 0.000 2.474 172 S HA -0.150 4.351 4.470 0.052 0.000 0.235 172 S C 1.680 176.234 174.600 -0.077 0.000 0.997 172 S CA 1.150 59.310 58.200 -0.066 0.000 0.949 172 S CB -0.314 62.859 63.200 -0.045 0.000 0.766 172 S HN 0.638 nan 8.310 nan 0.000 0.517 173 S N 0.590 116.241 115.700 -0.082 0.000 2.555 173 S HA 0.359 4.861 4.470 0.052 0.000 0.230 173 S C 1.698 176.220 174.600 -0.131 0.000 0.978 173 S CA 0.516 58.663 58.200 -0.089 0.000 0.934 173 S CB -0.840 62.318 63.200 -0.069 0.000 0.766 173 S HN 1.459 nan 8.310 nan 0.000 0.533 174 G N 0.417 109.117 108.800 -0.167 0.000 2.157 174 G HA2 -0.214 3.777 3.960 0.052 0.000 0.248 174 G HA3 -0.214 3.777 3.960 0.052 0.000 0.248 174 G C -0.135 174.597 174.900 -0.280 0.000 0.979 174 G CA 0.324 45.286 45.100 -0.230 0.000 0.650 174 G HN 0.541 nan 8.290 nan 0.000 0.529 175 L N -0.387 120.697 121.223 -0.231 0.000 2.334 175 L HA 0.697 5.068 4.340 0.052 0.000 0.272 175 L C 0.451 177.122 176.870 -0.331 0.000 1.020 175 L CA -1.591 53.143 54.840 -0.178 0.000 0.812 175 L CB 1.076 43.089 42.059 -0.077 0.000 1.264 175 L HN 0.063 nan 8.230 nan 0.000 0.439 176 Y N 0.348 120.452 120.300 -0.326 0.000 2.316 176 Y HA 0.436 5.020 4.550 0.056 0.000 0.324 176 Y C 0.578 176.178 175.900 -0.499 0.000 1.267 176 Y CA 0.174 57.955 58.100 -0.532 0.000 1.311 176 Y CB 1.699 39.584 38.460 -0.958 0.000 1.267 176 Y HN 0.466 nan 8.280 nan 0.000 0.516 177 S N 2.127 117.822 115.700 -0.008 0.000 2.541 177 S HA 0.823 5.324 4.470 0.052 0.000 0.271 177 S C -1.840 172.911 174.600 0.253 0.000 1.133 177 S CA -0.641 57.655 58.200 0.160 0.000 0.876 177 S CB 0.727 63.991 63.200 0.107 0.000 1.105 177 S HN 0.599 nan 8.310 nan 0.000 0.470 178 L N 0.631 122.036 121.223 0.303 0.000 2.568 178 L HA 0.916 5.287 4.340 0.052 0.000 0.257 178 L C -0.882 176.125 176.870 0.229 0.000 1.024 178 L CA -0.447 54.549 54.840 0.260 0.000 0.854 178 L CB 1.446 43.680 42.059 0.292 0.000 1.460 178 L HN 0.439 nan 8.230 nan 0.000 0.409 179 S N 0.154 116.010 115.700 0.259 0.000 2.536 179 S HA 0.833 5.334 4.470 0.052 0.000 0.298 179 S C -1.013 173.835 174.600 0.414 0.000 1.083 179 S CA -0.525 57.846 58.200 0.284 0.000 0.995 179 S CB 1.668 64.992 63.200 0.207 0.000 1.058 179 S HN 0.897 nan 8.310 nan 0.000 0.488 180 S N 1.821 117.750 115.700 0.383 0.000 2.521 180 S HA 0.809 5.311 4.470 0.052 0.000 0.295 180 S C -0.781 174.122 174.600 0.505 0.000 1.098 180 S CA -0.581 57.887 58.200 0.446 0.000 0.999 180 S CB 0.709 64.170 63.200 0.434 0.000 1.034 180 S HN 0.776 nan 8.310 nan 0.000 0.483 181 V N 2.040 122.160 119.914 0.344 0.000 3.102 181 V HA 1.017 5.168 4.120 0.052 0.000 0.312 181 V C -0.819 175.165 176.094 -0.183 0.000 1.135 181 V CA -0.703 61.674 62.300 0.127 0.000 1.022 181 V CB 1.439 33.388 31.823 0.210 0.000 1.056 181 V HN 0.832 nan 8.190 nan 0.000 0.436 182 V N 1.884 121.556 119.914 -0.403 0.000 2.969 182 V HA 0.804 4.955 4.120 0.052 0.000 0.304 182 V C -0.209 175.654 176.094 -0.384 0.000 1.192 182 V CA 0.535 62.529 62.300 -0.509 0.000 0.962 182 V CB 2.664 33.952 31.823 -0.892 0.000 1.045 182 V HN 1.545 nan 8.190 nan 0.000 0.428 183 T N 3.432 117.816 114.554 -0.284 0.000 2.829 183 T HA 0.838 5.219 4.350 0.052 0.000 0.282 183 T C -0.386 174.179 174.700 -0.225 0.000 0.990 183 T CA -0.123 61.850 62.100 -0.211 0.000 1.028 183 T CB 1.358 70.156 68.868 -0.118 0.000 0.951 183 T HN 1.692 nan 8.240 nan 0.000 0.460 184 V N -1.025 118.762 119.914 -0.212 0.000 3.181 184 V HA 0.811 4.962 4.120 0.052 0.000 0.308 184 V C -3.227 172.818 176.094 -0.082 0.000 1.214 184 V CA -3.271 58.932 62.300 -0.162 0.000 1.053 184 V CB 1.374 33.029 31.823 -0.280 0.000 1.069 184 V HN 0.657 nan 8.190 nan 0.000 0.441 185 P HA 0.177 nan 4.420 nan 0.000 0.265 185 P C 0.890 178.193 177.300 0.005 0.000 1.193 185 P CA 0.500 63.599 63.100 -0.002 0.000 0.765 185 P CB 1.032 32.745 31.700 0.023 0.000 0.823 186 S N 2.443 118.142 115.700 -0.002 0.000 2.399 186 S HA -0.143 4.358 4.470 0.052 0.000 0.231 186 S C 1.812 176.427 174.600 0.025 0.000 1.022 186 S CA 1.873 60.075 58.200 0.005 0.000 0.983 186 S CB -0.732 62.468 63.200 0.000 0.000 0.803 186 S HN 0.600 nan 8.310 nan 0.000 0.480 187 S N 0.904 116.620 115.700 0.026 0.000 2.474 187 S HA -0.053 4.448 4.470 0.052 0.000 0.235 187 S C 1.841 176.469 174.600 0.047 0.000 0.997 187 S CA 1.178 59.396 58.200 0.031 0.000 0.949 187 S CB -0.593 62.620 63.200 0.023 0.000 0.766 187 S HN 0.666 nan 8.310 nan 0.000 0.517 188 S N 1.444 117.187 115.700 0.072 0.000 2.527 188 S HA 0.233 4.734 4.470 0.052 0.000 0.222 188 S C 1.695 176.385 174.600 0.150 0.000 0.985 188 S CA -0.016 58.249 58.200 0.108 0.000 0.921 188 S CB -0.741 62.558 63.200 0.166 0.000 0.772 188 S HN 0.508 nan 8.310 nan 0.000 0.529 189 L N 1.253 122.559 121.223 0.138 0.000 2.042 189 L HA -0.029 4.342 4.340 0.052 0.000 0.210 189 L C 2.918 179.861 176.870 0.123 0.000 1.076 189 L CA 1.473 56.408 54.840 0.159 0.000 0.749 189 L CB -1.179 40.933 42.059 0.089 0.000 0.893 189 L HN 0.556 nan 8.230 nan 0.000 0.432 190 G N -0.833 108.012 108.800 0.076 0.000 2.403 190 G HA2 -0.202 3.789 3.960 0.052 0.000 0.216 190 G HA3 -0.202 3.789 3.960 0.052 0.000 0.216 190 G C 1.628 176.550 174.900 0.037 0.000 1.154 190 G CA 1.228 46.359 45.100 0.052 0.000 0.784 190 G HN 0.466 nan 8.290 nan 0.000 0.538 191 T N -2.713 111.857 114.554 0.026 0.000 3.000 191 T HA 0.236 4.617 4.350 0.052 0.000 0.248 191 T C 0.995 175.671 174.700 -0.040 0.000 1.034 191 T CA 0.155 62.254 62.100 -0.002 0.000 1.060 191 T CB 0.198 69.065 68.868 -0.001 0.000 0.983 191 T HN 0.245 nan 8.240 nan 0.000 0.482 192 Q N 3.409 123.167 119.800 -0.070 0.000 2.256 192 Q HA 0.450 4.821 4.340 0.052 0.000 0.254 192 Q C -0.361 175.422 176.000 -0.361 0.000 0.916 192 Q CA -0.369 55.295 55.803 -0.232 0.000 0.932 192 Q CB 1.112 29.670 28.738 -0.300 0.000 1.207 192 Q HN 0.421 nan 8.270 nan 0.000 0.426 193 T N 1.759 116.105 114.554 -0.345 0.000 2.845 193 T HA 0.473 4.854 4.350 0.052 0.000 0.288 193 T C -0.789 173.669 174.700 -0.403 0.000 0.980 193 T CA -0.399 61.556 62.100 -0.240 0.000 1.071 193 T CB 0.343 69.155 68.868 -0.093 0.000 0.941 193 T HN 0.456 nan 8.240 nan 0.000 0.487 194 Y N 2.055 122.428 120.300 0.122 0.000 2.328 194 Y HA 0.621 5.202 4.550 0.052 0.000 0.336 194 Y C 0.054 176.109 175.900 0.258 0.000 0.960 194 Y CA -1.454 56.776 58.100 0.217 0.000 1.134 194 Y CB 1.407 39.994 38.460 0.212 0.000 1.166 194 Y HN 0.607 nan 8.280 nan 0.000 0.464 195 I N 3.125 123.924 120.570 0.381 0.000 2.466 195 I HA 0.283 4.484 4.170 0.052 0.000 0.289 195 I C -0.860 175.199 176.117 -0.098 0.000 1.026 195 I CA -0.796 60.586 61.300 0.136 0.000 1.078 195 I CB 1.688 39.719 38.000 0.052 0.000 1.249 195 I HN 0.600 nan 8.210 nan 0.000 0.429 196 c N 6.245 124.600 118.600 -0.410 0.000 2.281 196 c HA 0.394 4.995 4.570 0.052 0.000 0.336 196 c C 0.089 173.902 174.090 -0.462 0.000 1.217 196 c CA -0.634 55.160 56.329 -0.891 0.000 1.730 196 c CB -1.284 40.701 42.510 -0.874 0.000 2.338 196 c HN 0.778 nan 8.230 nan 0.000 0.521 197 N N 4.319 122.771 118.700 -0.413 0.000 2.420 197 N HA 0.485 5.256 4.740 0.052 0.000 0.249 197 N C -0.992 174.379 175.510 -0.231 0.000 1.033 197 N CA -0.411 52.495 53.050 -0.239 0.000 0.944 197 N CB 1.374 39.767 38.487 -0.157 0.000 1.113 197 N HN 0.469 nan 8.380 nan 0.000 0.502 198 V N 2.389 122.188 119.914 -0.191 0.000 2.459 198 V HA 0.381 4.532 4.120 0.052 0.000 0.295 198 V C -0.276 175.742 176.094 -0.126 0.000 1.029 198 V CA -0.814 61.380 62.300 -0.175 0.000 0.874 198 V CB 1.487 33.195 31.823 -0.192 0.000 0.985 198 V HN 0.706 nan 8.190 nan 0.000 0.438 199 N N 2.072 120.705 118.700 -0.111 0.000 2.354 199 N HA 0.365 5.137 4.740 0.052 0.000 0.287 199 N C -1.533 173.950 175.510 -0.045 0.000 1.016 199 N CA -0.462 52.544 53.050 -0.073 0.000 0.871 199 N CB 1.816 40.261 38.487 -0.069 0.000 1.299 199 N HN 0.854 nan 8.380 nan 0.000 0.482 200 H N 2.434 121.419 119.070 -0.142 0.000 2.736 200 H HA 0.197 4.781 4.556 0.048 0.000 0.271 200 H C 0.956 176.235 175.328 -0.082 0.000 1.184 200 H CA -0.391 55.571 56.048 -0.144 0.000 1.378 200 H CB 0.623 30.288 29.762 -0.162 0.000 1.428 200 H HN 0.478 nan 8.280 nan 0.000 0.500 201 K N 3.797 124.034 120.400 -0.272 0.000 2.032 201 K HA -0.071 4.280 4.320 0.052 0.000 0.209 201 K C -0.987 175.435 176.600 -0.296 0.000 1.048 201 K CA 1.537 57.689 56.287 -0.225 0.000 0.927 201 K CB -0.659 31.745 32.500 -0.160 0.000 0.712 201 K HN 0.471 nan 8.250 nan 0.000 0.441 202 P HA -0.127 nan 4.420 nan 0.000 0.217 202 P C 1.006 178.184 177.300 -0.202 0.000 1.148 202 P CA 1.704 64.591 63.100 -0.355 0.000 0.828 202 P CB -0.001 31.445 31.700 -0.423 0.000 0.783 203 S N -2.971 112.614 115.700 -0.191 0.000 2.554 203 S HA 0.170 4.671 4.470 0.052 0.000 0.226 203 S C 0.782 175.398 174.600 0.026 0.000 0.980 203 S CA -0.051 58.181 58.200 0.053 0.000 0.939 203 S CB -1.068 62.296 63.200 0.273 0.000 0.832 203 S HN 0.000 nan 8.310 nan 0.000 0.486 204 N N 1.140 119.819 118.700 -0.035 0.000 2.721 204 N HA -0.149 4.623 4.740 0.052 0.000 0.249 204 N C -1.120 174.391 175.510 0.002 0.000 1.072 204 N CA 1.168 54.204 53.050 -0.023 0.000 0.710 204 N CB -1.846 36.632 38.487 -0.015 0.000 0.993 204 N HN 0.546 nan 8.380 nan 0.000 0.547 205 T N 0.998 115.568 114.554 0.027 0.000 2.767 205 T HA 0.345 4.726 4.350 0.052 0.000 0.284 205 T C 0.076 174.776 174.700 -0.001 0.000 0.973 205 T CA -0.512 61.606 62.100 0.029 0.000 0.996 205 T CB 1.692 70.600 68.868 0.066 0.000 0.927 205 T HN 0.203 nan 8.240 nan 0.000 0.456 206 K N 3.031 123.418 120.400 -0.021 0.000 2.426 206 K HA 0.661 5.013 4.320 0.052 0.000 0.254 206 K C -1.659 174.910 176.600 -0.051 0.000 0.936 206 K CA -0.633 55.630 56.287 -0.041 0.000 0.801 206 K CB 1.317 33.794 32.500 -0.038 0.000 1.139 206 K HN 0.364 nan 8.250 nan 0.000 0.424 207 V N 3.613 123.483 119.914 -0.074 0.000 2.638 207 V HA 0.331 4.482 4.120 0.052 0.000 0.306 207 V C -1.174 174.861 176.094 -0.099 0.000 1.052 207 V CA -0.945 61.305 62.300 -0.084 0.000 0.885 207 V CB 2.046 33.806 31.823 -0.104 0.000 0.999 207 V HN 0.792 nan 8.190 nan 0.000 0.424 208 D N 3.691 124.042 120.400 -0.081 0.000 2.408 208 D HA 0.450 5.121 4.640 0.052 0.000 0.243 208 D C -0.559 175.700 176.300 -0.069 0.000 1.075 208 D CA -0.593 53.355 54.000 -0.087 0.000 0.832 208 D CB 2.581 43.344 40.800 -0.061 0.000 1.162 208 D HN 0.336 nan 8.370 nan 0.000 0.515 209 K N 1.824 122.173 120.400 -0.085 0.000 2.358 209 K HA 0.234 4.586 4.320 0.052 0.000 0.260 209 K C -0.654 175.947 176.600 0.002 0.000 0.956 209 K CA -0.738 55.526 56.287 -0.039 0.000 0.834 209 K CB 1.289 33.760 32.500 -0.049 0.000 1.102 209 K HN 0.090 nan 8.250 nan 0.000 0.431 210 K N 3.139 123.564 120.400 0.041 0.000 2.339 210 K HA 0.259 4.610 4.320 0.052 0.000 0.286 210 K C -0.989 175.688 176.600 0.129 0.000 1.050 210 K CA -0.522 55.818 56.287 0.089 0.000 0.956 210 K CB 0.670 33.212 32.500 0.071 0.000 0.990 210 K HN 0.361 nan 8.250 nan 0.000 0.475 211 V N 4.913 124.949 119.914 0.204 0.000 2.333 211 V HA 0.253 4.405 4.120 0.052 0.000 0.274 211 V C -0.317 175.900 176.094 0.205 0.000 1.028 211 V CA -0.557 61.875 62.300 0.220 0.000 0.851 211 V CB 1.011 33.023 31.823 0.315 0.000 1.000 211 V HN 0.843 nan 8.190 nan 0.000 0.456 212 E N 5.239 125.527 120.200 0.147 0.000 2.263 212 E HA 0.523 4.904 4.350 0.052 0.000 0.264 212 E C -2.629 174.031 176.600 0.100 0.000 0.923 212 E CA -2.121 54.354 56.400 0.125 0.000 0.802 212 E CB 2.112 31.869 29.700 0.094 0.000 1.228 212 E HN 0.453 nan 8.360 nan 0.000 0.417 213 P HA 0.121 nan 4.420 nan 0.000 0.271 213 P C -0.745 176.586 177.300 0.052 0.000 1.216 213 P CA 0.115 63.253 63.100 0.064 0.000 0.771 213 P CB 0.464 32.199 31.700 0.058 0.000 0.864 214 K N 0.000 120.426 120.400 0.044 0.000 2.780 214 K HA 0.000 4.351 4.320 0.052 0.000 0.191 214 K CA 0.000 56.309 56.287 0.036 0.000 0.838 214 K CB 0.000 32.521 32.500 0.035 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543