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 3o41_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILQPSQTLSL TcSFSGFSLS TSGMSWIRQP SGKGLEWLAH DATA SEQUENCE IYWDDDKRYN PSLKSRLTIS KDTSRNQVFL KVDTADTATY YcARLYGFTF DATA SEQUENCE AYWGQGTLVT VSAAKTTPPS VYPLAPGSAX XXNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 0.000 175.968 176.000 -0.053 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 2 V N 2.498 122.307 119.914 -0.175 0.000 2.488 2 V HA 0.430 4.550 4.120 -0.000 0.000 0.277 2 V C 0.077 176.122 176.094 -0.082 0.000 1.046 2 V CA 0.551 62.713 62.300 -0.229 0.000 0.986 2 V CB 0.651 31.986 31.823 -0.814 0.000 0.989 2 V HN 0.727 nan 8.190 nan 0.000 0.475 3 T N 3.570 118.159 114.554 0.058 0.000 2.903 3 T HA 0.841 5.191 4.350 -0.000 0.000 0.299 3 T C -1.172 173.635 174.700 0.179 0.000 1.093 3 T CA -0.779 61.391 62.100 0.116 0.000 1.002 3 T CB 1.753 70.670 68.868 0.081 0.000 1.127 3 T HN 0.244 nan 8.240 nan 0.000 0.488 4 L N 1.210 122.541 121.223 0.180 0.000 2.409 4 L HA 0.762 5.101 4.340 -0.000 0.000 0.262 4 L C -0.481 176.465 176.870 0.127 0.000 0.992 4 L CA -0.745 54.201 54.840 0.176 0.000 0.817 4 L CB 2.449 44.605 42.059 0.162 0.000 1.350 4 L HN 0.851 nan 8.230 nan 0.000 0.411 5 K N 1.656 122.112 120.400 0.093 0.000 2.565 5 K HA 0.526 4.846 4.320 -0.000 0.000 0.249 5 K C -1.377 175.276 176.600 0.088 0.000 0.958 5 K CA -0.577 55.762 56.287 0.086 0.000 0.806 5 K CB 1.587 34.123 32.500 0.061 0.000 1.194 5 K HN 0.556 nan 8.250 nan 0.000 0.434 6 E N 1.228 121.501 120.200 0.122 0.000 2.301 6 E HA 0.282 4.632 4.350 -0.000 0.000 0.275 6 E C -0.875 175.818 176.600 0.155 0.000 1.030 6 E CA -0.315 56.201 56.400 0.194 0.000 0.852 6 E CB 1.592 31.455 29.700 0.271 0.000 1.060 6 E HN 0.561 nan 8.360 nan 0.000 0.401 7 S N 0.277 116.080 115.700 0.171 0.000 2.548 7 S HA 0.932 5.402 4.470 -0.000 0.000 0.286 7 S C -0.095 174.547 174.600 0.069 0.000 1.098 7 S CA -0.623 57.634 58.200 0.096 0.000 0.930 7 S CB 2.104 65.346 63.200 0.070 0.000 1.070 7 S HN 0.629 nan 8.310 nan 0.000 0.480 8 G N 0.350 109.158 108.800 0.013 0.000 2.619 8 G HA2 0.652 4.612 3.960 -0.000 0.000 0.305 8 G HA3 0.652 4.612 3.960 -0.000 0.000 0.305 8 G C -2.663 172.207 174.900 -0.049 0.000 1.330 8 G CA -1.014 44.060 45.100 -0.043 0.000 0.789 8 G HN 0.538 nan 8.290 nan 0.000 0.487 9 P HA 0.169 nan 4.420 nan 0.000 0.231 9 P C 1.523 178.791 177.300 -0.054 0.000 1.168 9 P CA 1.517 64.582 63.100 -0.059 0.000 0.779 9 P CB 0.458 32.118 31.700 -0.067 0.000 0.844 10 G N 0.485 109.249 108.800 -0.060 0.000 2.708 10 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.229 10 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.229 10 G C 0.101 174.972 174.900 -0.049 0.000 1.236 10 G CA 0.288 45.350 45.100 -0.063 0.000 0.749 10 G HN 0.571 nan 8.290 nan 0.000 0.515 11 I N 0.708 121.263 120.570 -0.026 0.000 2.775 11 I HA 0.599 4.769 4.170 -0.000 0.000 0.295 11 I C -1.464 174.666 176.117 0.021 0.000 1.287 11 I CA -1.281 60.028 61.300 0.015 0.000 1.029 11 I CB 1.750 39.788 38.000 0.063 0.000 1.282 11 I HN 0.702 nan 8.210 nan 0.000 0.426 12 L N 3.912 125.155 121.223 0.033 0.000 2.600 12 L HA 0.576 4.915 4.340 -0.000 0.000 0.257 12 L C -1.095 175.799 176.870 0.041 0.000 1.048 12 L CA -0.821 54.033 54.840 0.023 0.000 0.869 12 L CB 0.931 42.980 42.059 -0.015 0.000 1.482 12 L HN 0.602 nan 8.230 nan 0.000 0.408 13 Q N 0.634 120.451 119.800 0.028 0.000 2.260 13 Q HA 0.485 4.825 4.340 -0.000 0.000 0.242 13 Q C -2.279 173.731 176.000 0.016 0.000 0.932 13 Q CA -1.594 54.226 55.803 0.028 0.000 0.891 13 Q CB 1.047 29.796 28.738 0.018 0.000 1.222 13 Q HN 0.449 nan 8.270 nan 0.000 0.453 14 P HA -0.148 nan 4.420 nan 0.000 0.265 14 P C 0.086 177.387 177.300 0.001 0.000 1.187 14 P CA 1.026 64.133 63.100 0.012 0.000 0.766 14 P CB 0.638 32.347 31.700 0.015 0.000 0.820 15 S N -0.122 115.575 115.700 -0.005 0.000 1.794 15 S HA -0.192 4.278 4.470 -0.000 0.000 0.246 15 S C 0.304 174.892 174.600 -0.020 0.000 1.023 15 S CA 0.401 58.594 58.200 -0.012 0.000 1.311 15 S CB -2.041 61.153 63.200 -0.010 0.000 1.603 15 S HN 0.531 nan 8.310 nan 0.000 0.545 16 Q N 1.445 121.232 119.800 -0.021 0.000 2.396 16 Q HA 0.546 4.886 4.340 -0.000 0.000 0.221 16 Q C -0.349 175.623 176.000 -0.047 0.000 1.025 16 Q CA 0.429 56.214 55.803 -0.031 0.000 0.946 16 Q CB 0.539 29.261 28.738 -0.028 0.000 1.224 16 Q HN 0.444 nan 8.270 nan 0.000 0.539 17 T N 1.745 116.264 114.554 -0.058 0.000 2.767 17 T HA 0.320 4.670 4.350 -0.000 0.000 0.284 17 T C -0.797 173.841 174.700 -0.103 0.000 0.973 17 T CA -0.580 61.472 62.100 -0.078 0.000 0.996 17 T CB 0.453 69.276 68.868 -0.075 0.000 0.927 17 T HN 0.241 nan 8.240 nan 0.000 0.456 18 L N 4.018 125.158 121.223 -0.139 0.000 2.281 18 L HA 0.517 4.856 4.340 -0.000 0.000 0.285 18 L C -0.214 176.525 176.870 -0.219 0.000 1.074 18 L CA 0.280 55.002 54.840 -0.198 0.000 0.817 18 L CB 0.698 42.588 42.059 -0.282 0.000 1.168 18 L HN 0.488 nan 8.230 nan 0.000 0.434 19 S N 6.330 121.914 115.700 -0.193 0.000 2.456 19 S HA 0.692 5.162 4.470 -0.000 0.000 0.316 19 S C -0.497 173.990 174.600 -0.189 0.000 1.089 19 S CA -0.485 57.611 58.200 -0.173 0.000 1.101 19 S CB 0.855 63.989 63.200 -0.110 0.000 0.995 19 S HN 0.562 nan 8.310 nan 0.000 0.468 20 L N 2.475 123.539 121.223 -0.264 0.000 2.342 20 L HA 0.650 4.990 4.340 -0.000 0.000 0.271 20 L C -0.113 176.770 176.870 0.022 0.000 1.008 20 L CA -0.468 54.207 54.840 -0.276 0.000 0.818 20 L CB 2.301 43.878 42.059 -0.803 0.000 1.296 20 L HN 0.479 nan 8.230 nan 0.000 0.427 21 T N 0.648 115.350 114.554 0.246 0.000 2.861 21 T HA 0.291 4.641 4.350 -0.000 0.000 0.287 21 T C -1.232 173.708 174.700 0.400 0.000 1.003 21 T CA -0.359 61.957 62.100 0.360 0.000 0.977 21 T CB 1.546 70.587 68.868 0.288 0.000 0.996 21 T HN 0.605 nan 8.240 nan 0.000 0.448 22 c N 3.735 122.488 118.600 0.256 0.000 2.301 22 c HA 0.730 5.300 4.570 -0.000 0.000 0.323 22 c C -0.010 174.057 174.090 -0.039 0.000 1.265 22 c CA -0.370 55.994 56.329 0.058 0.000 1.503 22 c CB -0.836 41.537 42.510 -0.228 0.000 2.195 22 c HN 0.878 nan 8.230 nan 0.000 0.477 23 S N 5.691 121.370 115.700 -0.035 0.000 2.437 23 S HA 0.800 5.270 4.470 -0.000 0.000 0.305 23 S C -0.650 173.892 174.600 -0.096 0.000 1.109 23 S CA -0.399 57.704 58.200 -0.162 0.000 1.099 23 S CB 0.710 63.839 63.200 -0.118 0.000 1.004 23 S HN 0.733 nan 8.310 nan 0.000 0.475 24 F N -0.364 119.471 119.950 -0.192 0.000 2.611 24 F HA 0.931 5.458 4.527 -0.000 0.000 0.324 24 F C -0.217 175.389 175.800 -0.322 0.000 1.061 24 F CA -1.007 56.851 58.000 -0.237 0.000 0.954 24 F CB 1.102 39.920 39.000 -0.304 0.000 1.301 24 F HN 0.362 nan 8.300 nan 0.000 0.482 25 S N -0.907 114.786 115.700 -0.011 0.000 2.588 25 S HA 0.671 5.140 4.470 -0.000 0.000 0.275 25 S C 0.230 174.807 174.600 -0.039 0.000 1.130 25 S CA -0.308 57.839 58.200 -0.089 0.000 0.855 25 S CB 1.396 64.560 63.200 -0.059 0.000 1.116 25 S HN 1.821 nan 8.310 nan 0.000 0.472 26 G N 0.650 109.421 108.800 -0.048 0.000 2.176 26 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.232 26 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.232 26 G C -0.205 174.764 174.900 0.116 0.000 0.986 26 G CA 0.484 45.598 45.100 0.025 0.000 0.643 26 G HN 1.328 nan 8.290 nan 0.000 0.522 27 F N -1.166 118.766 119.950 -0.030 0.000 2.741 27 F HA 0.847 5.374 4.527 -0.000 0.000 0.313 27 F C -0.569 175.262 175.800 0.052 0.000 1.153 27 F CA -0.886 57.056 58.000 -0.097 0.000 0.931 27 F CB 1.219 40.059 39.000 -0.268 0.000 1.335 27 F HN 0.448 nan 8.300 nan 0.000 0.460 28 S N 0.909 116.686 115.700 0.129 0.000 2.521 28 S HA 0.530 5.000 4.470 -0.000 0.000 0.295 28 S C -0.100 174.623 174.600 0.205 0.000 1.098 28 S CA -0.768 57.511 58.200 0.131 0.000 0.999 28 S CB 1.540 64.781 63.200 0.069 0.000 1.034 28 S HN 0.879 nan 8.310 nan 0.000 0.483 29 L N 3.734 125.112 121.223 0.258 0.000 2.610 29 L HA 0.049 4.389 4.340 -0.000 0.000 0.232 29 L C 2.033 179.059 176.870 0.260 0.000 1.149 29 L CA 0.604 55.602 54.840 0.263 0.000 0.872 29 L CB -0.232 41.997 42.059 0.285 0.000 0.992 29 L HN 0.845 nan 8.230 nan 0.000 0.447 30 S N -3.132 112.682 115.700 0.191 0.000 2.528 30 S HA 0.005 4.475 4.470 -0.000 0.000 0.219 30 S C 0.947 175.635 174.600 0.146 0.000 0.985 30 S CA -0.242 58.066 58.200 0.181 0.000 0.914 30 S CB -0.304 62.966 63.200 0.118 0.000 0.776 30 S HN 0.215 nan 8.310 nan 0.000 0.526 31 T N 3.299 117.901 114.554 0.080 0.000 2.761 31 T HA 0.326 4.676 4.350 -0.000 0.000 0.296 31 T C 0.049 174.607 174.700 -0.236 0.000 0.934 31 T CA -0.109 61.959 62.100 -0.052 0.000 1.091 31 T CB 1.104 69.906 68.868 -0.110 0.000 0.896 31 T HN 0.376 nan 8.240 nan 0.000 0.515 32 S N 2.756 118.197 115.700 -0.432 0.000 2.563 32 S HA 0.328 4.798 4.470 -0.000 0.000 0.294 32 S C 1.620 175.626 174.600 -0.991 0.000 1.279 32 S CA 0.933 58.458 58.200 -1.125 0.000 1.069 32 S CB -0.503 62.338 63.200 -0.598 0.000 0.828 32 S HN 1.182 nan 8.310 nan 0.000 0.497 33 G N 4.348 112.059 108.800 -1.815 0.000 2.234 33 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 33 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 33 G C 0.247 175.224 174.900 0.127 0.000 0.997 33 G CA 0.198 44.922 45.100 -0.628 0.000 0.623 33 G HN 0.631 nan 8.290 nan 0.000 0.514 34 M N 1.133 120.810 119.600 0.128 0.000 2.242 34 M HA 0.668 5.148 4.480 -0.000 0.000 0.344 34 M C 0.363 176.901 176.300 0.396 0.000 1.140 34 M CA 0.541 55.944 55.300 0.171 0.000 1.160 34 M CB 1.025 33.624 32.600 -0.002 0.000 1.491 34 M HN 0.203 nan 8.290 nan 0.000 0.459 35 S N 0.874 116.558 115.700 -0.027 0.000 2.552 35 S HA 0.503 4.973 4.470 -0.000 0.000 0.272 35 S C -2.025 172.388 174.600 -0.312 0.000 1.150 35 S CA -0.824 57.406 58.200 0.051 0.000 0.849 35 S CB 1.144 64.544 63.200 0.334 0.000 1.113 35 S HN 0.633 nan 8.310 nan 0.000 0.458 36 W N 2.008 123.222 121.300 -0.144 0.000 2.520 36 W HA 0.774 5.433 4.660 -0.000 0.000 0.323 36 W C -0.433 175.977 176.519 -0.182 0.000 1.062 36 W CA -0.366 56.908 57.345 -0.118 0.000 1.215 36 W CB 0.817 30.242 29.460 -0.058 0.000 1.340 36 W HN 0.362 nan 8.180 nan 0.000 0.516 37 I N 3.754 124.422 120.570 0.164 0.000 2.619 37 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 37 I C -0.278 175.968 176.117 0.215 0.000 1.100 37 I CA -1.367 60.009 61.300 0.127 0.000 1.043 37 I CB 2.116 40.147 38.000 0.053 0.000 1.239 37 I HN 0.428 nan 8.210 nan 0.000 0.420 38 R N 4.345 124.883 120.500 0.062 0.000 2.888 38 R HA 0.752 5.092 4.340 -0.000 0.000 0.266 38 R C -1.274 175.002 176.300 -0.039 0.000 1.020 38 R CA -0.904 55.093 56.100 -0.171 0.000 0.963 38 R CB 2.318 32.188 30.300 -0.716 0.000 1.197 38 R HN 0.644 nan 8.270 nan 0.000 0.481 39 Q N 1.812 121.560 119.800 -0.087 0.000 2.406 39 Q HA 0.355 4.695 4.340 -0.000 0.000 0.244 39 Q C -2.698 173.283 176.000 -0.030 0.000 0.884 39 Q CA -1.991 53.824 55.803 0.021 0.000 0.813 39 Q CB 2.575 31.424 28.738 0.184 0.000 1.368 39 Q HN 0.468 nan 8.270 nan 0.000 0.439 40 P HA 0.039 nan 4.420 nan 0.000 0.269 40 P C -0.675 176.637 177.300 0.020 0.000 1.209 40 P CA 0.062 63.158 63.100 -0.006 0.000 0.776 40 P CB 0.853 32.558 31.700 0.009 0.000 0.876 41 S N 1.834 117.551 115.700 0.028 0.000 2.593 41 S HA 0.205 4.674 4.470 -0.000 0.000 0.300 41 S C 1.603 176.227 174.600 0.039 0.000 1.267 41 S CA 1.207 59.430 58.200 0.038 0.000 1.065 41 S CB -0.923 62.305 63.200 0.046 0.000 0.807 41 S HN 0.938 nan 8.310 nan 0.000 0.499 42 G N 2.235 111.058 108.800 0.038 0.000 2.187 42 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.261 42 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.261 42 G C 0.081 174.999 174.900 0.030 0.000 1.000 42 G CA 0.785 45.905 45.100 0.033 0.000 0.718 42 G HN 0.604 nan 8.290 nan 0.000 0.519 43 K N -0.576 119.843 120.400 0.032 0.000 2.316 43 K HA 0.640 4.959 4.320 -0.000 0.000 0.234 43 K C 1.201 177.821 176.600 0.033 0.000 1.054 43 K CA -0.243 56.062 56.287 0.031 0.000 0.879 43 K CB 1.229 33.747 32.500 0.031 0.000 1.252 43 K HN 0.186 nan 8.250 nan 0.000 0.471 44 G N 0.277 109.098 108.800 0.035 0.000 2.508 44 G HA2 0.394 4.354 3.960 -0.000 0.000 0.278 44 G HA3 0.394 4.354 3.960 -0.000 0.000 0.278 44 G C -0.691 174.245 174.900 0.060 0.000 1.389 44 G CA -0.638 44.486 45.100 0.041 0.000 1.050 44 G HN 0.362 nan 8.290 nan 0.000 0.522 45 L N -0.326 120.943 121.223 0.076 0.000 2.309 45 L HA 0.474 4.814 4.340 -0.000 0.000 0.282 45 L C 0.075 177.021 176.870 0.128 0.000 1.036 45 L CA -0.394 54.517 54.840 0.118 0.000 0.806 45 L CB 1.875 44.021 42.059 0.145 0.000 1.220 45 L HN 0.574 nan 8.230 nan 0.000 0.429 46 E N 2.363 122.641 120.200 0.130 0.000 2.185 46 E HA 0.147 4.497 4.350 -0.000 0.000 0.261 46 E C -1.527 175.183 176.600 0.182 0.000 0.879 46 E CA -0.779 55.706 56.400 0.142 0.000 0.756 46 E CB 1.154 30.902 29.700 0.081 0.000 1.152 46 E HN 0.496 nan 8.360 nan 0.000 0.416 47 W N 6.483 127.815 121.300 0.054 0.000 2.216 47 W HA 0.213 4.873 4.660 -0.000 0.000 0.326 47 W C -0.502 176.072 176.519 0.091 0.000 1.319 47 W CA -0.097 57.274 57.345 0.043 0.000 1.213 47 W CB 0.604 30.080 29.460 0.027 0.000 1.171 47 W HN 0.667 nan 8.180 nan 0.000 0.557 48 L N 4.326 125.071 121.223 -0.795 0.000 2.519 48 L HA 0.555 4.895 4.340 -0.000 0.000 0.194 48 L C 0.811 177.038 176.870 -1.073 0.000 1.072 48 L CA 0.297 54.758 54.840 -0.631 0.000 0.845 48 L CB -0.551 41.389 42.059 -0.198 0.000 1.138 48 L HN 0.529 nan 8.230 nan 0.000 0.487 49 A N -1.482 120.617 122.820 -1.201 0.000 2.601 49 A HA 0.638 4.957 4.320 -0.000 0.000 0.291 49 A C -1.977 175.500 177.584 -0.179 0.000 1.075 49 A CA -0.337 51.259 52.037 -0.736 0.000 0.671 49 A CB 1.214 20.068 19.000 -0.243 0.000 1.277 49 A HN 0.247 nan 8.150 nan 0.000 0.417 50 H N -0.469 118.583 119.070 -0.030 0.000 2.894 50 H HA 0.778 5.334 4.556 -0.000 0.000 0.367 50 H C -1.666 173.571 175.328 -0.153 0.000 1.144 50 H CA -0.383 55.695 56.048 0.050 0.000 1.180 50 H CB 1.430 31.320 29.762 0.213 0.000 1.758 50 H HN 0.791 nan 8.280 nan 0.000 0.541 51 I N 4.935 125.139 120.570 -0.610 0.000 2.498 51 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 51 I C -1.307 174.525 176.117 -0.476 0.000 1.032 51 I CA -0.653 60.415 61.300 -0.387 0.000 1.073 51 I CB 0.739 38.657 38.000 -0.137 0.000 1.251 51 I HN 0.584 nan 8.210 nan 0.000 0.426 52 Y N 5.079 125.320 120.300 -0.098 0.000 2.458 52 Y HA 0.166 4.716 4.550 -0.000 0.000 0.322 52 Y C 0.667 176.559 175.900 -0.015 0.000 1.259 52 Y CA -0.201 57.893 58.100 -0.010 0.000 1.302 52 Y CB 0.531 38.877 38.460 -0.191 0.000 1.314 52 Y HN 0.735 nan 8.280 nan 0.000 0.509 53 W N 0.347 121.800 121.300 0.255 0.000 2.341 53 W HA -0.180 4.479 4.660 -0.000 0.000 0.283 53 W C 0.602 177.205 176.519 0.139 0.000 1.215 53 W CA 1.539 58.979 57.345 0.158 0.000 1.211 53 W CB -0.382 29.162 29.460 0.140 0.000 1.131 53 W HN 0.507 nan 8.180 nan 0.000 0.552 54 D N -0.823 119.181 120.400 -0.660 0.000 2.388 54 D HA 0.016 4.656 4.640 -0.000 0.000 0.221 54 D C 0.499 176.673 176.300 -0.210 0.000 1.133 54 D CA 0.528 54.238 54.000 -0.483 0.000 0.831 54 D CB -0.725 39.610 40.800 -0.775 0.000 0.962 54 D HN 0.207 nan 8.370 nan 0.000 0.502 55 D N -0.375 119.965 120.400 -0.100 0.000 2.911 55 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 55 D C -0.609 175.691 176.300 0.000 0.000 1.041 55 D CA 0.925 54.917 54.000 -0.013 0.000 1.013 55 D CB -1.133 39.673 40.800 0.011 0.000 1.093 55 D HN 0.416 nan 8.370 nan 0.000 0.431 56 D N 0.633 121.020 120.400 -0.022 0.000 2.414 56 D HA 0.306 4.946 4.640 -0.000 0.000 0.242 56 D C -0.069 176.327 176.300 0.159 0.000 1.129 56 D CA 0.595 54.634 54.000 0.065 0.000 0.885 56 D CB 0.516 41.325 40.800 0.015 0.000 1.198 56 D HN 0.187 nan 8.370 nan 0.000 0.437 57 K N 2.862 123.330 120.400 0.113 0.000 2.426 57 K HA 0.563 4.883 4.320 -0.000 0.000 0.251 57 K C -0.403 176.183 176.600 -0.023 0.000 0.941 57 K CA -1.032 55.239 56.287 -0.026 0.000 0.808 57 K CB 2.173 34.607 32.500 -0.110 0.000 1.265 57 K HN 0.232 nan 8.250 nan 0.000 0.432 58 R N 1.755 122.191 120.500 -0.105 0.000 2.686 58 R HA 0.471 4.811 4.340 -0.000 0.000 0.286 58 R C -1.199 175.030 176.300 -0.118 0.000 0.969 58 R CA -0.828 55.334 56.100 0.102 0.000 0.898 58 R CB 1.219 31.759 30.300 0.401 0.000 1.183 58 R HN 0.581 nan 8.270 nan 0.000 0.456 59 Y N -0.138 120.351 120.300 0.316 0.000 2.512 59 Y HA 0.240 4.790 4.550 -0.000 0.000 0.348 59 Y C 0.581 176.602 175.900 0.202 0.000 0.990 59 Y CA -1.000 57.154 58.100 0.089 0.000 1.033 59 Y CB 1.562 40.053 38.460 0.052 0.000 1.259 59 Y HN 0.442 nan 8.280 nan 0.000 0.461 60 N N 4.107 122.896 118.700 0.147 0.000 2.434 60 N HA 0.010 4.750 4.740 -0.000 0.000 0.268 60 N C -1.990 173.658 175.510 0.229 0.000 1.256 60 N CA -0.906 52.319 53.050 0.291 0.000 0.914 60 N CB 1.151 39.711 38.487 0.122 0.000 1.088 60 N HN 0.367 nan 8.380 nan 0.000 0.478 61 P HA -0.177 nan 4.420 nan 0.000 0.216 61 P C 1.383 178.745 177.300 0.104 0.000 1.153 61 P CA 1.567 64.763 63.100 0.160 0.000 0.858 61 P CB 0.075 31.863 31.700 0.146 0.000 0.789 62 S N -1.555 114.206 115.700 0.102 0.000 2.447 62 S HA -0.057 4.413 4.470 -0.000 0.000 0.233 62 S C 1.586 176.213 174.600 0.046 0.000 1.006 62 S CA 0.974 59.215 58.200 0.069 0.000 0.957 62 S CB -1.149 62.094 63.200 0.072 0.000 0.773 62 S HN 0.103 nan 8.310 nan 0.000 0.507 63 L N 0.146 121.397 121.223 0.046 0.000 2.766 63 L HA 0.381 4.721 4.340 -0.000 0.000 0.242 63 L C 2.223 179.076 176.870 -0.029 0.000 1.136 63 L CA -0.083 54.765 54.840 0.013 0.000 0.933 63 L CB -0.061 42.008 42.059 0.017 0.000 1.241 63 L HN 0.219 nan 8.230 nan 0.000 0.522 64 K N 1.179 121.566 120.400 -0.023 0.000 2.089 64 K HA -0.250 4.069 4.320 -0.000 0.000 0.210 64 K C 2.227 178.688 176.600 -0.231 0.000 1.048 64 K CA 2.071 58.278 56.287 -0.132 0.000 0.926 64 K CB -0.036 32.435 32.500 -0.048 0.000 0.714 64 K HN 0.357 nan 8.250 nan 0.000 0.448 65 S N 0.033 115.657 115.700 -0.127 0.000 2.469 65 S HA -0.091 4.379 4.470 -0.000 0.000 0.238 65 S C 1.646 176.173 174.600 -0.122 0.000 0.998 65 S CA 0.680 58.809 58.200 -0.119 0.000 0.957 65 S CB -0.178 62.983 63.200 -0.065 0.000 0.764 65 S HN 0.356 nan 8.310 nan 0.000 0.514 66 R N -0.078 120.353 120.500 -0.115 0.000 2.334 66 R HA 0.412 4.752 4.340 -0.000 0.000 0.212 66 R C -0.198 176.029 176.300 -0.122 0.000 0.897 66 R CA 0.027 56.069 56.100 -0.097 0.000 1.056 66 R CB 0.126 30.390 30.300 -0.060 0.000 1.046 66 R HN 0.399 nan 8.270 nan 0.000 0.513 67 L N 0.780 121.892 121.223 -0.184 0.000 2.325 67 L HA 0.421 4.760 4.340 -0.000 0.000 0.278 67 L C -0.355 176.393 176.870 -0.204 0.000 1.023 67 L CA -0.444 54.304 54.840 -0.154 0.000 0.811 67 L CB 2.167 44.195 42.059 -0.051 0.000 1.249 67 L HN -0.164 nan 8.230 nan 0.000 0.431 68 T N 3.572 118.117 114.554 -0.015 0.000 2.949 68 T HA 0.465 4.815 4.350 -0.000 0.000 0.300 68 T C -0.623 174.194 174.700 0.195 0.000 0.988 68 T CA -0.260 61.898 62.100 0.097 0.000 0.993 68 T CB 1.599 70.476 68.868 0.016 0.000 0.984 68 T HN 0.373 nan 8.240 nan 0.000 0.442 69 I N 3.488 124.264 120.570 0.344 0.000 2.460 69 I HA 0.748 4.918 4.170 -0.000 0.000 0.298 69 I C -0.104 176.140 176.117 0.212 0.000 0.989 69 I CA -0.053 61.383 61.300 0.226 0.000 1.173 69 I CB 1.090 39.175 38.000 0.142 0.000 1.338 69 I HN 0.814 nan 8.210 nan 0.000 0.456 70 S N 6.112 121.967 115.700 0.258 0.000 2.656 70 S HA 0.679 5.149 4.470 -0.000 0.000 0.273 70 S C -1.331 173.474 174.600 0.342 0.000 1.168 70 S CA -0.955 57.407 58.200 0.269 0.000 0.817 70 S CB 2.071 65.425 63.200 0.257 0.000 1.146 70 S HN 0.738 nan 8.310 nan 0.000 0.475 71 K N -0.326 120.262 120.400 0.313 0.000 2.512 71 K HA 0.668 4.988 4.320 -0.000 0.000 0.263 71 K C -2.146 174.653 176.600 0.332 0.000 0.966 71 K CA -0.731 55.709 56.287 0.255 0.000 0.851 71 K CB 1.965 34.558 32.500 0.155 0.000 1.395 71 K HN 0.483 nan 8.250 nan 0.000 0.440 72 D N 1.568 122.136 120.400 0.279 0.000 2.408 72 D HA 0.198 4.838 4.640 -0.000 0.000 0.261 72 D C 0.000 176.351 176.300 0.085 0.000 1.190 72 D CA -0.418 53.718 54.000 0.228 0.000 0.910 72 D CB 1.564 42.568 40.800 0.340 0.000 1.097 72 D HN 0.591 nan 8.370 nan 0.000 0.522 73 T N 0.643 115.253 114.554 0.094 0.000 2.788 73 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 73 T C 1.915 176.623 174.700 0.012 0.000 1.044 73 T CA 1.803 63.950 62.100 0.079 0.000 1.139 73 T CB -0.007 68.927 68.868 0.109 0.000 0.867 73 T HN 0.507 nan 8.240 nan 0.000 0.454 74 S N 1.323 117.032 115.700 0.015 0.000 2.442 74 S HA -0.034 4.436 4.470 -0.000 0.000 0.236 74 S C 1.747 176.312 174.600 -0.059 0.000 1.007 74 S CA 0.606 58.799 58.200 -0.012 0.000 0.965 74 S CB -0.247 62.957 63.200 0.006 0.000 0.773 74 S HN 0.463 nan 8.310 nan 0.000 0.504 75 R N 0.515 120.964 120.500 -0.084 0.000 2.472 75 R HA 0.272 4.612 4.340 -0.000 0.000 0.279 75 R C -0.505 175.593 176.300 -0.337 0.000 0.953 75 R CA -0.111 55.902 56.100 -0.144 0.000 1.088 75 R CB 0.019 30.284 30.300 -0.059 0.000 1.197 75 R HN 0.240 nan 8.270 nan 0.000 0.536 76 N N 2.624 121.047 118.700 -0.461 0.000 2.705 76 N HA -0.194 4.546 4.740 -0.000 0.000 0.255 76 N C -1.083 173.606 175.510 -1.368 0.000 1.008 76 N CA 1.176 53.524 53.050 -1.170 0.000 0.742 76 N CB -0.819 36.917 38.487 -1.250 0.000 0.906 76 N HN 0.461 nan 8.380 nan 0.000 0.541 77 Q N -1.088 118.315 119.800 -0.661 0.000 2.423 77 Q HA 0.775 5.115 4.340 -0.000 0.000 0.278 77 Q C -0.752 174.989 176.000 -0.432 0.000 1.097 77 Q CA -0.876 54.603 55.803 -0.539 0.000 0.809 77 Q CB 2.776 31.198 28.738 -0.526 0.000 1.391 77 Q HN 0.045 nan 8.270 nan 0.000 0.428 78 V N 1.661 121.295 119.914 -0.467 0.000 2.876 78 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 78 V C -1.375 174.479 176.094 -0.401 0.000 1.085 78 V CA -0.620 61.486 62.300 -0.323 0.000 0.945 78 V CB 1.612 33.439 31.823 0.007 0.000 1.017 78 V HN 0.580 nan 8.190 nan 0.000 0.428 79 F N 3.555 123.718 119.950 0.354 0.000 2.593 79 F HA 0.828 5.355 4.527 -0.000 0.000 0.320 79 F C -0.528 175.337 175.800 0.109 0.000 1.060 79 F CA -0.948 57.200 58.000 0.245 0.000 0.940 79 F CB 1.871 40.925 39.000 0.090 0.000 1.268 79 F HN 0.291 nan 8.300 nan 0.000 0.475 80 L N 2.141 123.295 121.223 -0.116 0.000 2.436 80 L HA 0.599 4.939 4.340 -0.000 0.000 0.268 80 L C -1.295 175.394 176.870 -0.300 0.000 0.974 80 L CA -0.507 54.093 54.840 -0.401 0.000 0.826 80 L CB 1.893 43.239 42.059 -1.189 0.000 1.291 80 L HN 0.579 nan 8.230 nan 0.000 0.406 81 K N 3.757 124.052 120.400 -0.175 0.000 2.267 81 K HA 0.942 5.261 4.320 -0.000 0.000 0.246 81 K C -1.508 174.997 176.600 -0.158 0.000 0.954 81 K CA -0.849 55.341 56.287 -0.162 0.000 0.824 81 K CB 2.586 35.025 32.500 -0.101 0.000 1.167 81 K HN 0.540 nan 8.250 nan 0.000 0.431 82 V N -1.620 118.281 119.914 -0.022 0.000 3.155 82 V HA 0.429 4.548 4.120 -0.000 0.000 0.272 82 V C -2.108 173.990 176.094 0.007 0.000 1.639 82 V CA -1.190 61.105 62.300 -0.008 0.000 1.006 82 V CB 1.736 33.548 31.823 -0.017 0.000 1.244 82 V HN 0.959 nan 8.190 nan 0.000 0.458 83 D N -0.034 120.378 120.400 0.021 0.000 2.566 83 D HA 0.596 5.236 4.640 -0.000 0.000 0.254 83 D C 1.148 177.474 176.300 0.043 0.000 1.090 83 D CA 0.180 54.197 54.000 0.027 0.000 1.034 83 D CB 1.386 42.200 40.800 0.023 0.000 1.434 83 D HN 0.954 nan 8.370 nan 0.000 0.509 84 T N -3.093 111.488 114.554 0.046 0.000 2.849 84 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 84 T C 1.801 176.540 174.700 0.065 0.000 1.066 84 T CA 1.158 63.295 62.100 0.061 0.000 1.130 84 T CB -0.704 68.199 68.868 0.058 0.000 0.864 84 T HN 0.558 nan 8.240 nan 0.000 0.481 85 A N 1.507 124.360 122.820 0.055 0.000 2.209 85 A HA 0.029 4.349 4.320 -0.000 0.000 0.212 85 A C 1.885 179.509 177.584 0.066 0.000 1.158 85 A CA 0.941 53.011 52.037 0.054 0.000 0.742 85 A CB -0.391 18.635 19.000 0.043 0.000 0.790 85 A HN 0.476 nan 8.150 nan 0.000 0.472 86 D N -0.091 120.359 120.400 0.084 0.000 2.340 86 D HA 0.007 4.647 4.640 -0.000 0.000 0.220 86 D C 0.036 176.452 176.300 0.193 0.000 1.039 86 D CA 0.468 54.550 54.000 0.136 0.000 0.866 86 D CB -0.091 40.782 40.800 0.121 0.000 0.913 86 D HN 0.201 nan 8.370 nan 0.000 0.523 87 T N 1.555 116.189 114.554 0.132 0.000 2.829 87 T HA 0.396 4.745 4.350 -0.000 0.000 0.293 87 T C 0.241 175.002 174.700 0.101 0.000 0.970 87 T CA 0.104 62.285 62.100 0.134 0.000 1.168 87 T CB 0.798 69.728 68.868 0.104 0.000 0.911 87 T HN 0.163 nan 8.240 nan 0.000 0.535 88 A N 3.227 126.122 122.820 0.125 0.000 2.522 88 A HA 0.578 4.898 4.320 -0.000 0.000 0.291 88 A C -0.284 177.289 177.584 -0.019 0.000 1.039 88 A CA -1.032 50.984 52.037 -0.036 0.000 0.643 88 A CB 0.642 19.482 19.000 -0.268 0.000 1.310 88 A HN 0.542 nan 8.150 nan 0.000 0.436 89 T N 1.554 116.031 114.554 -0.128 0.000 2.794 89 T HA 0.524 4.874 4.350 -0.000 0.000 0.296 89 T C -1.114 173.377 174.700 -0.348 0.000 0.949 89 T CA 0.857 62.845 62.100 -0.187 0.000 1.101 89 T CB -0.272 68.424 68.868 -0.286 0.000 0.905 89 T HN 0.320 nan 8.240 nan 0.000 0.516 90 Y N 2.469 122.649 120.300 -0.201 0.000 2.331 90 Y HA 0.471 5.021 4.550 -0.000 0.000 0.338 90 Y C -0.334 175.557 175.900 -0.015 0.000 0.992 90 Y CA -0.936 57.154 58.100 -0.017 0.000 1.121 90 Y CB 0.838 39.347 38.460 0.082 0.000 1.184 90 Y HN 0.566 nan 8.280 nan 0.000 0.469 91 Y N 1.755 122.277 120.300 0.370 0.000 2.446 91 Y HA 0.574 5.124 4.550 -0.000 0.000 0.338 91 Y C 0.170 176.057 175.900 -0.021 0.000 1.055 91 Y CA -1.456 56.784 58.100 0.234 0.000 1.101 91 Y CB 1.365 40.016 38.460 0.319 0.000 1.221 91 Y HN 0.698 nan 8.280 nan 0.000 0.460 92 c N 0.593 119.100 118.600 -0.155 0.000 2.454 92 c HA 1.031 5.601 4.570 -0.000 0.000 0.336 92 c C -0.222 173.614 174.090 -0.423 0.000 1.189 92 c CA -0.860 55.097 56.329 -0.620 0.000 1.877 92 c CB 0.445 42.312 42.510 -1.073 0.000 2.348 92 c HN 1.044 nan 8.230 nan 0.000 0.508 93 A N 2.401 124.896 122.820 -0.541 0.000 2.547 93 A HA 0.805 5.125 4.320 -0.000 0.000 0.297 93 A C -0.804 176.670 177.584 -0.183 0.000 1.056 93 A CA -0.570 51.132 52.037 -0.559 0.000 0.688 93 A CB 1.182 19.316 19.000 -1.442 0.000 1.282 93 A HN 1.048 nan 8.150 nan 0.000 0.400 94 R N 1.086 121.526 120.500 -0.101 0.000 2.404 94 R HA 0.650 4.990 4.340 -0.000 0.000 0.291 94 R C -1.658 174.559 176.300 -0.139 0.000 1.025 94 R CA -0.540 55.447 56.100 -0.188 0.000 0.991 94 R CB 0.955 30.966 30.300 -0.481 0.000 1.053 94 R HN 0.650 nan 8.270 nan 0.000 0.479 95 L N 4.591 125.670 121.223 -0.240 0.000 2.362 95 L HA 0.345 4.685 4.340 -0.000 0.000 0.275 95 L C -1.780 174.974 176.870 -0.193 0.000 0.998 95 L CA -0.558 53.999 54.840 -0.471 0.000 0.820 95 L CB 1.599 43.137 42.059 -0.868 0.000 1.270 95 L HN 0.641 nan 8.230 nan 0.000 0.415 96 Y N 4.996 125.094 120.300 -0.335 0.000 2.592 96 Y HA 0.640 5.190 4.550 -0.000 0.000 0.354 96 Y C 0.030 175.824 175.900 -0.177 0.000 1.063 96 Y CA -0.606 57.361 58.100 -0.222 0.000 1.205 96 Y CB 0.846 39.174 38.460 -0.220 0.000 1.106 96 Y HN 0.812 nan 8.280 nan 0.000 0.649 97 G N 3.200 111.880 108.800 -0.201 0.000 3.322 97 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.686 97 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.686 97 G C -0.175 174.626 174.900 -0.165 0.000 1.015 97 G CA -0.409 44.586 45.100 -0.176 0.000 0.826 97 G HN 0.371 nan 8.290 nan 0.000 0.538 98 F N 1.035 120.888 119.950 -0.160 0.000 2.407 98 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 98 F C 2.835 178.540 175.800 -0.158 0.000 1.097 98 F CA 1.647 59.541 58.000 -0.177 0.000 1.422 98 F CB 0.090 39.007 39.000 -0.137 0.000 1.067 98 F HN 0.478 nan 8.300 nan 0.000 0.539 99 T N 0.997 115.561 114.554 0.018 0.000 3.728 99 T HA -0.146 4.204 4.350 -0.000 0.000 0.260 99 T C 0.218 174.873 174.700 -0.075 0.000 1.177 99 T CA 0.245 62.326 62.100 -0.033 0.000 0.987 99 T CB -1.635 67.202 68.868 -0.051 0.000 1.012 99 T HN -0.028 nan 8.240 nan 0.000 0.581 100 F N 1.436 121.327 119.950 -0.098 0.000 2.662 100 F HA 0.314 4.841 4.527 -0.000 0.000 0.343 100 F C 1.475 177.286 175.800 0.018 0.000 1.302 100 F CA -0.909 57.022 58.000 -0.115 0.000 1.142 100 F CB -0.017 38.864 39.000 -0.199 0.000 1.524 100 F HN 0.177 nan 8.300 nan 0.000 0.668 101 A N 2.606 125.417 122.820 -0.015 0.000 2.067 101 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 101 A C -0.170 177.128 177.584 -0.476 0.000 1.156 101 A CA 0.810 52.688 52.037 -0.266 0.000 0.683 101 A CB -0.231 18.493 19.000 -0.460 0.000 0.808 101 A HN 0.536 nan 8.150 nan 0.000 0.455 102 Y N -2.547 117.853 120.300 0.167 0.000 2.406 102 Y HA 0.527 5.077 4.550 -0.000 0.000 0.340 102 Y C -0.974 175.034 175.900 0.179 0.000 0.975 102 Y CA -1.095 57.115 58.100 0.182 0.000 1.056 102 Y CB 1.215 39.704 38.460 0.048 0.000 1.210 102 Y HN 0.246 nan 8.280 nan 0.000 0.448 103 W N 0.857 122.229 121.300 0.120 0.000 2.950 103 W HA 0.703 5.363 4.660 -0.000 0.000 0.340 103 W C 0.371 176.949 176.519 0.099 0.000 1.139 103 W CA -1.322 56.053 57.345 0.050 0.000 1.188 103 W CB 1.549 30.964 29.460 -0.075 0.000 1.426 103 W HN 0.712 nan 8.180 nan 0.000 0.531 104 G N 0.833 109.831 108.800 0.331 0.000 2.653 104 G HA2 0.114 4.073 3.960 -0.000 0.000 0.265 104 G HA3 0.114 4.073 3.960 -0.000 0.000 0.265 104 G C 0.382 175.510 174.900 0.380 0.000 1.237 104 G CA -0.250 45.024 45.100 0.290 0.000 0.946 104 G HN 0.451 nan 8.290 nan 0.000 0.522 105 Q N -0.333 119.638 119.800 0.286 0.000 2.432 105 Q HA 0.186 4.526 4.340 -0.000 0.000 0.205 105 Q C 1.305 177.503 176.000 0.329 0.000 0.945 105 Q CA 0.856 56.825 55.803 0.277 0.000 0.924 105 Q CB 0.119 28.953 28.738 0.160 0.000 1.016 105 Q HN 1.161 nan 8.270 nan 0.000 0.503 106 G N 0.602 109.564 108.800 0.269 0.000 2.692 106 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 106 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 106 G C -0.771 174.114 174.900 -0.024 0.000 1.243 106 G CA -0.123 44.926 45.100 -0.085 0.000 0.782 106 G HN 0.105 nan 8.290 nan 0.000 0.625 107 T N 0.537 115.077 114.554 -0.023 0.000 2.879 107 T HA 0.557 4.907 4.350 -0.000 0.000 0.290 107 T C -0.152 174.563 174.700 0.024 0.000 0.993 107 T CA -0.438 61.676 62.100 0.023 0.000 0.975 107 T CB 1.131 70.040 68.868 0.069 0.000 0.981 107 T HN 1.527 nan 8.240 nan 0.000 0.439 108 L N 6.575 127.797 121.223 -0.002 0.000 2.360 108 L HA 0.615 4.955 4.340 -0.000 0.000 0.276 108 L C -0.875 176.013 176.870 0.031 0.000 1.121 108 L CA 0.219 55.066 54.840 0.012 0.000 0.845 108 L CB 0.695 42.736 42.059 -0.030 0.000 1.143 108 L HN 0.459 nan 8.230 nan 0.000 0.452 109 V N 4.674 124.649 119.914 0.101 0.000 2.378 109 V HA 0.433 4.553 4.120 -0.000 0.000 0.288 109 V C 0.060 176.197 176.094 0.072 0.000 1.016 109 V CA -0.527 61.807 62.300 0.057 0.000 0.840 109 V CB 1.611 33.436 31.823 0.004 0.000 0.994 109 V HN 0.858 nan 8.190 nan 0.000 0.431 110 T N 4.649 119.217 114.554 0.023 0.000 2.767 110 T HA 0.511 4.861 4.350 -0.000 0.000 0.284 110 T C -0.216 174.530 174.700 0.076 0.000 0.973 110 T CA -0.320 61.809 62.100 0.048 0.000 0.996 110 T CB 1.526 70.383 68.868 -0.018 0.000 0.927 110 T HN 0.332 nan 8.240 nan 0.000 0.456 111 V N 3.536 123.510 119.914 0.100 0.000 2.347 111 V HA 0.755 4.875 4.120 -0.000 0.000 0.280 111 V C 0.099 176.271 176.094 0.129 0.000 1.021 111 V CA -0.313 62.042 62.300 0.093 0.000 0.847 111 V CB 1.031 32.895 31.823 0.069 0.000 0.990 111 V HN 0.968 nan 8.190 nan 0.000 0.444 112 S N 3.656 119.443 115.700 0.145 0.000 2.578 112 S HA 0.634 5.104 4.470 -0.000 0.000 0.272 112 S C 0.268 174.936 174.600 0.112 0.000 1.145 112 S CA 0.247 58.544 58.200 0.161 0.000 0.835 112 S CB 1.800 65.204 63.200 0.340 0.000 1.104 112 S HN 0.990 nan 8.310 nan 0.000 0.458 113 A N 1.645 124.491 122.820 0.044 0.000 2.275 113 A HA 0.724 5.044 4.320 -0.000 0.000 0.212 113 A C 1.058 178.626 177.584 -0.027 0.000 1.201 113 A CA 0.602 52.646 52.037 0.012 0.000 0.843 113 A CB -0.738 18.256 19.000 -0.009 0.000 0.873 113 A HN 1.422 nan 8.150 nan 0.000 0.492 114 A N 0.493 123.258 122.820 -0.092 0.000 2.386 114 A HA 0.464 4.783 4.320 -0.000 0.000 0.248 114 A C 0.303 177.832 177.584 -0.091 0.000 1.082 114 A CA -0.187 51.687 52.037 -0.273 0.000 0.789 114 A CB 0.153 18.626 19.000 -0.879 0.000 1.025 114 A HN 0.459 nan 8.150 nan 0.000 0.490 115 K N 0.638 120.988 120.400 -0.083 0.000 2.154 115 K HA 0.333 4.653 4.320 -0.000 0.000 0.264 115 K C -0.145 176.557 176.600 0.171 0.000 1.008 115 K CA -0.085 56.229 56.287 0.045 0.000 0.937 115 K CB 0.713 33.223 32.500 0.017 0.000 1.002 115 K HN 0.684 nan 8.250 nan 0.000 0.469 116 T N 2.100 116.782 114.554 0.214 0.000 2.870 116 T HA 0.121 4.471 4.350 -0.000 0.000 0.300 116 T C -0.272 174.572 174.700 0.241 0.000 0.989 116 T CA 0.092 62.367 62.100 0.291 0.000 1.139 116 T CB 0.498 69.493 68.868 0.211 0.000 0.920 116 T HN 0.432 nan 8.240 nan 0.000 0.537 117 T N 6.140 120.876 114.554 0.303 0.000 2.921 117 T HA 0.491 4.840 4.350 -0.000 0.000 0.297 117 T C -2.686 172.121 174.700 0.178 0.000 1.013 117 T CA -1.259 60.961 62.100 0.201 0.000 0.990 117 T CB 2.000 70.962 68.868 0.157 0.000 1.023 117 T HN 0.258 nan 8.240 nan 0.000 0.447 118 P HA 0.420 nan 4.420 nan 0.000 0.279 118 P C -2.705 174.569 177.300 -0.043 0.000 1.252 118 P CA -1.989 61.127 63.100 0.026 0.000 0.811 118 P CB -0.168 31.575 31.700 0.071 0.000 1.035 119 P HA 0.181 nan 4.420 nan 0.000 0.281 119 P C -0.772 176.461 177.300 -0.112 0.000 1.249 119 P CA -0.213 62.840 63.100 -0.079 0.000 0.810 119 P CB 0.697 32.262 31.700 -0.225 0.000 1.008 120 S N 0.515 116.132 115.700 -0.139 0.000 2.508 120 S HA 0.423 4.893 4.470 -0.000 0.000 0.284 120 S C -0.053 174.220 174.600 -0.545 0.000 1.192 120 S CA -0.596 57.404 58.200 -0.334 0.000 1.070 120 S CB 0.788 63.785 63.200 -0.338 0.000 1.004 120 S HN 0.225 nan 8.310 nan 0.000 0.493 121 V N 3.995 123.550 119.914 -0.597 0.000 2.407 121 V HA 0.422 4.541 4.120 -0.000 0.000 0.291 121 V C -1.481 174.339 176.094 -0.456 0.000 1.018 121 V CA -0.676 61.355 62.300 -0.449 0.000 0.842 121 V CB 0.572 32.249 31.823 -0.243 0.000 0.996 121 V HN 0.792 nan 8.190 nan 0.000 0.426 122 Y N 5.944 126.253 120.300 0.015 0.000 2.393 122 Y HA 0.577 5.127 4.550 -0.001 0.000 0.341 122 Y C -2.196 173.728 175.900 0.039 0.000 0.988 122 Y CA -3.290 54.827 58.100 0.028 0.000 1.078 122 Y CB 1.890 40.371 38.460 0.035 0.000 1.203 122 Y HN 0.407 nan 8.280 nan 0.000 0.453 123 P HA 0.210 nan 4.420 nan 0.000 0.276 123 P C -0.911 176.480 177.300 0.151 0.000 1.230 123 P CA -0.097 63.100 63.100 0.162 0.000 0.776 123 P CB 1.320 33.111 31.700 0.152 0.000 0.888 124 L N 2.712 124.016 121.223 0.135 0.000 2.283 124 L HA 0.587 4.926 4.340 -0.000 0.000 0.281 124 L C 0.540 177.424 176.870 0.024 0.000 1.033 124 L CA -0.584 54.307 54.840 0.085 0.000 0.848 124 L CB 1.022 43.134 42.059 0.089 0.000 1.226 124 L HN 0.387 nan 8.230 nan 0.000 0.429 125 A N 4.773 127.615 122.820 0.037 0.000 2.337 125 A HA 0.919 5.239 4.320 -0.000 0.000 0.331 125 A C -2.521 175.084 177.584 0.034 0.000 1.137 125 A CA -1.613 50.434 52.037 0.017 0.000 0.807 125 A CB 0.882 19.976 19.000 0.158 0.000 1.250 125 A HN 0.390 nan 8.150 nan 0.000 0.468 126 P HA 0.281 nan 4.420 nan 0.000 0.269 126 P C 0.554 177.904 177.300 0.083 0.000 1.209 126 P CA 0.244 63.376 63.100 0.054 0.000 0.776 126 P CB 0.481 32.229 31.700 0.080 0.000 0.876 127 G N 0.716 109.550 108.800 0.056 0.000 2.559 127 G HA2 0.132 4.092 3.960 -0.000 0.000 0.235 127 G HA3 0.132 4.092 3.960 -0.000 0.000 0.235 127 G C 1.101 176.039 174.900 0.063 0.000 1.266 127 G CA -0.034 45.097 45.100 0.052 0.000 0.847 127 G HN 0.547 nan 8.290 nan 0.000 0.583 128 S N -0.003 115.730 115.700 0.055 0.000 2.571 128 S HA 0.254 4.723 4.470 -0.000 0.000 0.245 128 S C 1.032 175.658 174.600 0.042 0.000 0.976 128 S CA 0.704 58.934 58.200 0.052 0.000 0.954 128 S CB -0.241 62.983 63.200 0.039 0.000 0.756 128 S HN 1.157 nan 8.310 nan 0.000 0.535 134 S N -0.308 115.402 115.700 0.018 0.000 2.558 134 S HA 0.347 4.817 4.470 -0.000 0.000 0.217 134 S C 0.327 174.939 174.600 0.019 0.000 0.975 134 S CA 0.189 58.400 58.200 0.019 0.000 0.912 134 S CB -0.046 63.162 63.200 0.013 0.000 0.776 134 S HN 0.345 nan 8.310 nan 0.000 0.526 135 M N 1.514 121.123 119.600 0.014 0.000 2.602 135 M HA 0.610 5.090 4.480 -0.000 0.000 0.312 135 M C -0.988 175.314 176.300 0.003 0.000 1.181 135 M CA -0.899 54.403 55.300 0.004 0.000 0.910 135 M CB 1.752 34.345 32.600 -0.012 0.000 1.723 135 M HN 0.010 nan 8.290 nan 0.000 0.459 136 V N 1.254 121.158 119.914 -0.016 0.000 2.709 136 V HA 0.700 4.820 4.120 -0.000 0.000 0.308 136 V C -0.970 175.037 176.094 -0.144 0.000 1.062 136 V CA -0.104 62.171 62.300 -0.041 0.000 0.901 136 V CB 2.382 34.229 31.823 0.040 0.000 1.003 136 V HN 0.949 nan 8.190 nan 0.000 0.425 137 T N 8.012 122.467 114.554 -0.165 0.000 2.779 137 T HA 0.662 5.012 4.350 -0.000 0.000 0.280 137 T C -0.446 174.077 174.700 -0.295 0.000 0.987 137 T CA -0.161 61.807 62.100 -0.219 0.000 0.966 137 T CB 0.893 69.684 68.868 -0.128 0.000 0.933 137 T HN 0.548 nan 8.240 nan 0.000 0.442 138 L N 1.757 122.733 121.223 -0.412 0.000 2.271 138 L HA 0.988 5.328 4.340 -0.000 0.000 0.265 138 L C 0.633 177.344 176.870 -0.266 0.000 1.013 138 L CA -1.037 53.553 54.840 -0.417 0.000 0.820 138 L CB 2.029 43.705 42.059 -0.639 0.000 1.352 138 L HN 0.777 nan 8.230 nan 0.000 0.443 139 G N -0.946 107.842 108.800 -0.021 0.000 2.649 139 G HA2 0.572 4.532 3.960 -0.000 0.000 0.290 139 G HA3 0.572 4.532 3.960 -0.000 0.000 0.290 139 G C -2.246 172.899 174.900 0.409 0.000 1.426 139 G CA -0.316 44.924 45.100 0.234 0.000 0.794 139 G HN 0.570 nan 8.290 nan 0.000 0.483 140 c N -0.036 118.794 118.600 0.382 0.000 2.481 140 c HA 0.646 5.216 4.570 -0.000 0.000 0.324 140 c C -0.508 173.672 174.090 0.150 0.000 1.170 140 c CA -0.610 55.826 56.329 0.178 0.000 1.361 140 c CB 0.706 43.183 42.510 -0.054 0.000 1.977 140 c HN 0.771 nan 8.230 nan 0.000 0.459 141 L N 5.192 126.503 121.223 0.147 0.000 2.275 141 L HA 0.717 5.057 4.340 -0.000 0.000 0.288 141 L C -0.579 176.350 176.870 0.098 0.000 1.046 141 L CA 0.256 55.194 54.840 0.163 0.000 0.805 141 L CB 1.182 43.382 42.059 0.235 0.000 1.193 141 L HN 0.499 nan 8.230 nan 0.000 0.426 142 V N 5.868 125.843 119.914 0.101 0.000 2.326 142 V HA 0.501 4.621 4.120 -0.000 0.000 0.281 142 V C -0.120 176.095 176.094 0.201 0.000 1.015 142 V CA -0.686 61.647 62.300 0.056 0.000 0.823 142 V CB 1.029 32.847 31.823 -0.007 0.000 1.009 142 V HN 0.777 nan 8.190 nan 0.000 0.436 143 K N 2.946 123.437 120.400 0.151 0.000 2.375 143 K HA 0.667 4.987 4.320 -0.000 0.000 0.249 143 K C 0.652 177.358 176.600 0.177 0.000 0.942 143 K CA 0.115 56.520 56.287 0.197 0.000 0.806 143 K CB 1.915 34.546 32.500 0.218 0.000 1.227 143 K HN 0.883 nan 8.250 nan 0.000 0.430 144 G N 2.486 111.363 108.800 0.128 0.000 2.149 144 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.235 144 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.235 144 G C -0.721 174.243 174.900 0.107 0.000 1.018 144 G CA 0.843 45.992 45.100 0.081 0.000 0.728 144 G HN 0.647 nan 8.290 nan 0.000 0.508 145 Y N -1.895 118.432 120.300 0.046 0.000 2.534 145 Y HA 0.877 5.427 4.550 -0.000 0.000 0.329 145 Y C -0.411 175.642 175.900 0.255 0.000 1.154 145 Y CA -2.782 55.304 58.100 -0.023 0.000 1.192 145 Y CB 1.492 39.740 38.460 -0.354 0.000 1.275 145 Y HN 0.426 nan 8.280 nan 0.000 0.491 146 F N 3.142 123.217 119.950 0.210 0.000 2.672 146 F HA 0.570 5.097 4.527 -0.000 0.000 0.311 146 F C -2.991 173.056 175.800 0.412 0.000 1.113 146 F CA -1.976 56.213 58.000 0.316 0.000 0.996 146 F CB 2.260 41.363 39.000 0.172 0.000 1.286 146 F HN 0.458 nan 8.300 nan 0.000 0.441 147 P HA 0.243 nan 4.420 nan 0.000 0.310 147 P C -0.972 176.248 177.300 -0.133 0.000 1.309 147 P CA -0.255 62.386 63.100 -0.763 0.000 0.769 147 P CB 1.073 32.320 31.700 -0.756 0.000 1.327 148 E N 0.070 120.018 120.200 -0.419 0.000 2.408 148 E HA 0.198 4.548 4.350 -0.000 0.000 0.259 148 E C -1.860 174.664 176.600 -0.126 0.000 1.110 148 E CA -0.808 55.440 56.400 -0.252 0.000 0.929 148 E CB -0.346 29.070 29.700 -0.474 0.000 0.971 148 E HN 0.410 nan 8.360 nan 0.000 0.438 149 P HA 0.345 nan 4.420 nan 0.000 0.290 149 P C -0.869 176.415 177.300 -0.027 0.000 1.302 149 P CA -0.670 62.400 63.100 -0.050 0.000 0.893 149 P CB 1.143 32.805 31.700 -0.063 0.000 1.272 150 V N -0.358 119.488 119.914 -0.114 0.000 2.815 150 V HA 0.492 4.612 4.120 -0.000 0.000 0.314 150 V C 0.005 176.021 176.094 -0.130 0.000 1.064 150 V CA -0.261 61.915 62.300 -0.207 0.000 0.952 150 V CB 2.055 33.568 31.823 -0.516 0.000 1.020 150 V HN 0.554 nan 8.190 nan 0.000 0.439 151 T N 3.095 117.576 114.554 -0.122 0.000 2.823 151 T HA 0.654 5.004 4.350 -0.000 0.000 0.279 151 T C -0.757 173.868 174.700 -0.126 0.000 0.998 151 T CA -0.321 61.721 62.100 -0.096 0.000 0.994 151 T CB 1.498 70.320 68.868 -0.076 0.000 0.960 151 T HN 0.367 nan 8.240 nan 0.000 0.448 152 V N 3.832 123.677 119.914 -0.115 0.000 2.531 152 V HA 0.720 4.840 4.120 -0.000 0.000 0.301 152 V C 0.246 176.239 176.094 -0.168 0.000 1.034 152 V CA -0.834 61.357 62.300 -0.182 0.000 0.865 152 V CB 1.860 33.579 31.823 -0.172 0.000 0.995 152 V HN 1.118 nan 8.190 nan 0.000 0.424 153 T N 0.148 114.553 114.554 -0.248 0.000 2.907 153 T HA 0.750 5.100 4.350 -0.000 0.000 0.290 153 T C -1.404 173.099 174.700 -0.328 0.000 1.066 153 T CA -0.743 61.265 62.100 -0.154 0.000 1.012 153 T CB 1.954 70.785 68.868 -0.061 0.000 1.184 153 T HN 0.429 nan 8.240 nan 0.000 0.522 154 W N 0.655 121.939 121.300 -0.027 0.000 2.587 154 W HA 0.545 5.205 4.660 -0.000 0.000 0.324 154 W C -0.044 176.468 176.519 -0.012 0.000 1.040 154 W CA -0.408 56.923 57.345 -0.024 0.000 1.222 154 W CB 0.940 30.377 29.460 -0.038 0.000 1.381 154 W HN 0.794 nan 8.180 nan 0.000 0.483 155 N N 1.944 120.769 118.700 0.208 0.000 2.699 155 N HA -0.249 4.491 4.740 -0.000 0.000 0.256 155 N C 0.263 175.818 175.510 0.075 0.000 0.993 155 N CA 1.669 54.796 53.050 0.128 0.000 0.759 155 N CB -1.546 37.025 38.487 0.141 0.000 0.906 155 N HN 0.543 nan 8.380 nan 0.000 0.541 156 S N -3.085 112.636 115.700 0.035 0.000 3.476 156 S HA -0.182 4.288 4.470 -0.000 0.000 0.309 156 S C 1.405 176.020 174.600 0.026 0.000 1.222 156 S CA 1.803 60.011 58.200 0.013 0.000 0.922 156 S CB -1.477 61.732 63.200 0.014 0.000 1.023 156 S HN 1.633 nan 8.310 nan 0.000 0.591 157 G N -0.325 108.506 108.800 0.051 0.000 2.213 157 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.236 157 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.236 157 G C 0.966 175.904 174.900 0.063 0.000 0.991 157 G CA 0.934 46.068 45.100 0.057 0.000 0.629 157 G HN 1.653 nan 8.290 nan 0.000 0.517 158 S N -0.797 114.940 115.700 0.062 0.000 2.442 158 S HA 0.268 4.738 4.470 -0.000 0.000 0.236 158 S C 1.083 175.719 174.600 0.060 0.000 1.007 158 S CA 1.309 59.541 58.200 0.053 0.000 0.965 158 S CB 0.153 63.383 63.200 0.049 0.000 0.773 158 S HN 1.017 nan 8.310 nan 0.000 0.504 159 L N 2.975 124.252 121.223 0.089 0.000 2.314 159 L HA 0.494 4.833 4.340 -0.000 0.000 0.275 159 L C 0.906 177.822 176.870 0.078 0.000 1.068 159 L CA -0.153 54.734 54.840 0.077 0.000 0.894 159 L CB 0.659 42.783 42.059 0.109 0.000 1.275 159 L HN 0.360 nan 8.230 nan 0.000 0.432 160 S N 0.239 115.963 115.700 0.040 0.000 2.566 160 S HA 0.147 4.617 4.470 -0.000 0.000 0.234 160 S C 0.790 175.393 174.600 0.004 0.000 1.075 160 S CA 0.320 58.542 58.200 0.037 0.000 0.926 160 S CB -0.234 62.985 63.200 0.032 0.000 0.811 160 S HN 0.599 nan 8.310 nan 0.000 0.518 161 S N 0.893 116.586 115.700 -0.012 0.000 2.585 161 S HA 0.547 5.017 4.470 -0.000 0.000 0.273 161 S C 1.235 175.797 174.600 -0.065 0.000 1.339 161 S CA 0.116 58.301 58.200 -0.026 0.000 1.028 161 S CB 0.318 63.507 63.200 -0.019 0.000 0.906 161 S HN 1.711 nan 8.310 nan 0.000 0.528 162 G N 0.261 109.023 108.800 -0.062 0.000 2.153 162 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.252 162 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.252 162 G C -0.082 174.700 174.900 -0.196 0.000 0.994 162 G CA 0.140 45.176 45.100 -0.105 0.000 0.698 162 G HN 1.155 nan 8.290 nan 0.000 0.521 163 V N 2.753 122.576 119.914 -0.151 0.000 2.581 163 V HA 0.824 4.943 4.120 -0.000 0.000 0.303 163 V C 0.254 176.275 176.094 -0.122 0.000 1.041 163 V CA -0.369 61.805 62.300 -0.210 0.000 0.907 163 V CB 1.770 33.555 31.823 -0.065 0.000 0.994 163 V HN 0.638 nan 8.190 nan 0.000 0.442 164 H N 0.586 119.586 119.070 -0.117 0.000 3.046 164 H HA 0.540 5.096 4.556 -0.000 0.000 0.363 164 H C -1.463 173.717 175.328 -0.246 0.000 1.203 164 H CA -0.734 55.199 56.048 -0.192 0.000 1.169 164 H CB 1.997 31.580 29.762 -0.299 0.000 1.851 164 H HN 0.439 nan 8.280 nan 0.000 0.546 165 T N 3.095 117.613 114.554 -0.060 0.000 2.797 165 T HA 0.351 4.701 4.350 -0.000 0.000 0.279 165 T C -0.242 174.401 174.700 -0.096 0.000 0.991 165 T CA -0.502 61.584 62.100 -0.023 0.000 0.979 165 T CB 0.412 69.315 68.868 0.059 0.000 0.943 165 T HN 0.273 nan 8.240 nan 0.000 0.444 166 F N 3.439 123.488 119.950 0.165 0.000 2.399 166 F HA 0.369 4.895 4.527 -0.000 0.000 0.342 166 F C -1.703 174.161 175.800 0.106 0.000 1.106 166 F CA -2.346 55.731 58.000 0.130 0.000 1.196 166 F CB 0.040 39.118 39.000 0.130 0.000 1.163 166 F HN 0.318 nan 8.300 nan 0.000 0.547 167 P HA 0.066 nan 4.420 nan 0.000 0.264 167 P C -0.758 176.665 177.300 0.205 0.000 1.183 167 P CA -0.134 63.073 63.100 0.178 0.000 0.763 167 P CB 0.413 32.199 31.700 0.144 0.000 0.807 168 A N 3.142 126.075 122.820 0.188 0.000 2.445 168 A HA 0.325 4.645 4.320 -0.000 0.000 0.242 168 A C -0.110 177.629 177.584 0.258 0.000 1.075 168 A CA 0.008 52.187 52.037 0.237 0.000 0.777 168 A CB 0.048 19.175 19.000 0.212 0.000 1.013 168 A HN 0.388 nan 8.150 nan 0.000 0.493 169 V N 2.906 122.962 119.914 0.236 0.000 2.555 169 V HA 0.366 4.486 4.120 -0.000 0.000 0.302 169 V C -0.426 175.710 176.094 0.070 0.000 1.038 169 V CA -0.556 61.836 62.300 0.154 0.000 0.887 169 V CB 1.491 33.364 31.823 0.084 0.000 0.991 169 V HN 0.808 nan 8.190 nan 0.000 0.434 170 L N 4.717 125.908 121.223 -0.053 0.000 2.264 170 L HA 0.566 4.906 4.340 -0.000 0.000 0.289 170 L C -0.288 176.468 176.870 -0.191 0.000 1.044 170 L CA 0.600 55.239 54.840 -0.334 0.000 0.807 170 L CB 1.037 42.823 42.059 -0.455 0.000 1.192 170 L HN 0.822 nan 8.230 nan 0.000 0.425 171 Q N 3.552 123.235 119.800 -0.194 0.000 2.269 171 Q HA 0.362 4.702 4.340 -0.000 0.000 0.263 171 Q C -0.553 175.370 176.000 -0.129 0.000 0.983 171 Q CA -0.279 55.451 55.803 -0.121 0.000 0.777 171 Q CB 1.433 30.128 28.738 -0.072 0.000 1.273 171 Q HN 0.794 nan 8.270 nan 0.000 0.440 172 S N 4.022 119.651 115.700 -0.117 0.000 3.749 172 S HA -0.154 4.316 4.470 -0.000 0.000 0.348 172 S C -0.231 174.274 174.600 -0.159 0.000 1.045 172 S CA 1.053 59.185 58.200 -0.114 0.000 1.051 172 S CB -1.152 61.998 63.200 -0.082 0.000 0.898 172 S HN 1.027 nan 8.310 nan 0.000 0.472 173 D N -1.561 118.712 120.400 -0.212 0.000 3.077 173 D HA -0.189 4.450 4.640 -0.000 0.000 0.212 173 D C -0.104 176.018 176.300 -0.298 0.000 1.125 173 D CA 1.557 55.367 54.000 -0.316 0.000 0.970 173 D CB -1.028 39.570 40.800 -0.337 0.000 1.110 173 D HN 0.612 nan 8.370 nan 0.000 0.419 174 L N -0.012 121.078 121.223 -0.222 0.000 2.381 174 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 174 L C -0.174 176.531 176.870 -0.274 0.000 0.997 174 L CA -0.990 53.761 54.840 -0.147 0.000 0.818 174 L CB 1.493 43.504 42.059 -0.079 0.000 1.310 174 L HN -0.216 nan 8.230 nan 0.000 0.416 175 Y N 0.336 120.450 120.300 -0.310 0.000 2.352 175 Y HA 0.496 5.046 4.550 -0.000 0.000 0.326 175 Y C 0.398 176.062 175.900 -0.393 0.000 1.166 175 Y CA -0.192 57.617 58.100 -0.486 0.000 1.182 175 Y CB 2.051 39.907 38.460 -1.007 0.000 1.216 175 Y HN 0.392 nan 8.280 nan 0.000 0.474 176 T N 4.527 119.108 114.554 0.044 0.000 2.893 176 T HA 0.661 5.011 4.350 -0.000 0.000 0.293 176 T C -1.513 173.323 174.700 0.226 0.000 1.027 176 T CA -0.713 61.475 62.100 0.147 0.000 0.988 176 T CB 1.282 70.210 68.868 0.099 0.000 1.043 176 T HN 0.586 nan 8.240 nan 0.000 0.461 177 L N 1.925 123.314 121.223 0.277 0.000 2.465 177 L HA 0.878 5.218 4.340 -0.000 0.000 0.257 177 L C -1.173 175.833 176.870 0.227 0.000 0.988 177 L CA -0.491 54.508 54.840 0.266 0.000 0.827 177 L CB 2.123 44.368 42.059 0.310 0.000 1.397 177 L HN 0.802 nan 8.230 nan 0.000 0.410 178 S N 1.256 117.119 115.700 0.272 0.000 2.595 178 S HA 0.788 5.258 4.470 -0.000 0.000 0.281 178 S C -0.972 173.884 174.600 0.427 0.000 1.117 178 S CA -0.654 57.719 58.200 0.287 0.000 0.873 178 S CB 1.786 65.112 63.200 0.210 0.000 1.108 178 S HN 0.755 nan 8.310 nan 0.000 0.477 179 S N 0.476 116.401 115.700 0.374 0.000 2.526 179 S HA 0.757 5.227 4.470 -0.000 0.000 0.293 179 S C -0.888 173.962 174.600 0.415 0.000 1.092 179 S CA -0.480 57.958 58.200 0.397 0.000 0.980 179 S CB 1.600 65.020 63.200 0.367 0.000 1.048 179 S HN 0.984 nan 8.310 nan 0.000 0.483 180 S N 2.736 118.524 115.700 0.147 0.000 2.503 180 S HA 0.788 5.258 4.470 -0.000 0.000 0.301 180 S C -1.217 173.085 174.600 -0.497 0.000 1.087 180 S CA -0.535 57.581 58.200 -0.140 0.000 1.042 180 S CB 1.369 64.442 63.200 -0.212 0.000 1.043 180 S HN 0.872 nan 8.310 nan 0.000 0.489 181 V N 4.337 123.829 119.914 -0.704 0.000 2.686 181 V HA 0.705 4.825 4.120 -0.000 0.000 0.306 181 V C -0.887 174.870 176.094 -0.562 0.000 1.065 181 V CA -0.161 61.634 62.300 -0.843 0.000 0.894 181 V CB 2.236 33.142 31.823 -1.529 0.000 1.004 181 V HN 0.992 nan 8.190 nan 0.000 0.424 182 T N 6.355 120.677 114.554 -0.388 0.000 2.792 182 T HA 0.705 5.055 4.350 -0.000 0.000 0.280 182 T C -0.481 174.101 174.700 -0.198 0.000 0.990 182 T CA -0.270 61.679 62.100 -0.252 0.000 0.960 182 T CB 1.338 70.112 68.868 -0.157 0.000 0.939 182 T HN 1.106 nan 8.240 nan 0.000 0.439 183 V N 1.497 121.316 119.914 -0.158 0.000 3.141 183 V HA 0.823 4.943 4.120 -0.000 0.000 0.312 183 V C -3.092 172.985 176.094 -0.030 0.000 1.157 183 V CA -3.408 58.840 62.300 -0.087 0.000 1.041 183 V CB 1.670 33.449 31.823 -0.073 0.000 1.071 183 V HN 0.464 nan 8.190 nan 0.000 0.441 184 P HA 0.176 nan 4.420 nan 0.000 0.269 184 P C 0.985 178.318 177.300 0.055 0.000 1.209 184 P CA 0.500 63.612 63.100 0.021 0.000 0.776 184 P CB 0.791 32.503 31.700 0.021 0.000 0.876 185 S N 0.507 116.241 115.700 0.058 0.000 2.465 185 S HA -0.150 4.320 4.470 -0.000 0.000 0.241 185 S C 1.420 176.071 174.600 0.086 0.000 1.000 185 S CA 1.455 59.709 58.200 0.090 0.000 0.964 185 S CB -1.180 62.060 63.200 0.067 0.000 0.763 185 S HN 0.508 nan 8.310 nan 0.000 0.512 186 S N 0.948 116.683 115.700 0.059 0.000 2.548 186 S HA 0.048 4.517 4.470 -0.000 0.000 0.215 186 S C 1.644 176.274 174.600 0.051 0.000 0.976 186 S CA 0.478 58.703 58.200 0.042 0.000 0.908 186 S CB -0.421 62.794 63.200 0.025 0.000 0.781 186 S HN 0.778 nan 8.310 nan 0.000 0.519 187 T N -3.168 111.437 114.554 0.085 0.000 3.037 187 T HA 0.222 4.572 4.350 -0.000 0.000 0.251 187 T C -0.191 174.620 174.700 0.184 0.000 1.079 187 T CA -0.479 61.681 62.100 0.101 0.000 1.067 187 T CB -0.228 68.691 68.868 0.084 0.000 0.948 187 T HN 0.566 nan 8.240 nan 0.000 0.496 188 W N 1.865 123.158 121.300 -0.011 0.000 3.097 188 W HA 0.539 5.199 4.660 0.001 0.000 0.335 188 W C -2.795 173.722 176.519 -0.003 0.000 1.114 188 W CA -2.231 55.111 57.345 -0.006 0.000 1.231 188 W CB 2.072 31.524 29.460 -0.014 0.000 1.388 188 W HN -0.181 nan 8.180 nan 0.000 0.485 189 P HA 0.065 nan 4.420 nan 0.000 0.255 189 P C 1.054 178.097 177.300 -0.428 0.000 1.301 189 P CA 0.564 62.970 63.100 -1.157 0.000 0.817 189 P CB 0.601 31.584 31.700 -1.195 0.000 1.259 190 S N -0.300 115.285 115.700 -0.191 0.000 2.365 190 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 190 S C 0.988 175.559 174.600 -0.049 0.000 1.039 190 S CA 1.300 59.446 58.200 -0.090 0.000 1.033 190 S CB -0.279 62.903 63.200 -0.030 0.000 0.887 190 S HN 0.308 nan 8.310 nan 0.000 0.447 191 E N 0.952 121.156 120.200 0.007 0.000 2.235 191 E HA 0.327 4.676 4.350 -0.000 0.000 0.265 191 E C -0.186 176.480 176.600 0.109 0.000 0.940 191 E CA -0.412 56.021 56.400 0.055 0.000 0.819 191 E CB 1.043 30.794 29.700 0.084 0.000 1.206 191 E HN 0.308 nan 8.360 nan 0.000 0.409 192 T N -1.800 112.821 114.554 0.113 0.000 2.851 192 T HA 0.391 4.740 4.350 -0.000 0.000 0.298 192 T C 0.093 174.930 174.700 0.228 0.000 0.977 192 T CA -0.630 61.569 62.100 0.165 0.000 1.126 192 T CB 0.377 69.312 68.868 0.112 0.000 0.916 192 T HN 0.114 nan 8.240 nan 0.000 0.529 193 V N 3.988 124.097 119.914 0.326 0.000 2.487 193 V HA 0.600 4.720 4.120 -0.000 0.000 0.298 193 V C 0.045 176.327 176.094 0.313 0.000 1.028 193 V CA -0.656 61.825 62.300 0.301 0.000 0.860 193 V CB 2.035 33.998 31.823 0.234 0.000 0.991 193 V HN 1.177 nan 8.190 nan 0.000 0.427 194 T N 3.358 118.093 114.554 0.301 0.000 2.921 194 T HA 0.373 4.723 4.350 -0.000 0.000 0.297 194 T C -0.366 174.348 174.700 0.023 0.000 1.013 194 T CA -0.463 61.737 62.100 0.167 0.000 0.990 194 T CB 1.296 70.214 68.868 0.083 0.000 1.023 194 T HN 0.956 nan 8.240 nan 0.000 0.447 195 c N 2.962 121.366 118.600 -0.327 0.000 2.350 195 c HA 0.756 5.326 4.570 -0.000 0.000 0.348 195 c C -0.087 173.725 174.090 -0.462 0.000 1.260 195 c CA -1.107 54.695 56.329 -0.878 0.000 1.966 195 c CB -1.023 40.590 42.510 -1.494 0.000 2.380 195 c HN 0.892 nan 8.230 nan 0.000 0.535 196 N N 1.995 120.444 118.700 -0.418 0.000 2.424 196 N HA 0.617 5.357 4.740 -0.000 0.000 0.271 196 N C -1.109 174.248 175.510 -0.255 0.000 0.985 196 N CA -0.519 52.380 53.050 -0.252 0.000 0.921 196 N CB 1.818 40.206 38.487 -0.165 0.000 1.149 196 N HN 0.643 nan 8.380 nan 0.000 0.492 197 V N 0.966 120.755 119.914 -0.208 0.000 2.487 197 V HA 0.835 4.955 4.120 -0.000 0.000 0.298 197 V C -0.350 175.659 176.094 -0.143 0.000 1.028 197 V CA -0.817 61.365 62.300 -0.196 0.000 0.860 197 V CB 1.322 33.017 31.823 -0.214 0.000 0.991 197 V HN 0.809 nan 8.190 nan 0.000 0.427 198 A N 2.913 125.656 122.820 -0.128 0.000 2.355 198 A HA 0.739 5.058 4.320 -0.000 0.000 0.317 198 A C -0.733 176.815 177.584 -0.060 0.000 1.094 198 A CA -0.499 51.487 52.037 -0.085 0.000 0.764 198 A CB 1.072 20.026 19.000 -0.078 0.000 1.230 198 A HN 0.987 nan 8.150 nan 0.000 0.448 199 H N 4.206 123.185 119.070 -0.152 0.000 2.716 199 H HA 0.281 4.836 4.556 -0.000 0.000 0.260 199 H C -2.321 172.954 175.328 -0.088 0.000 1.280 199 H CA -1.781 54.174 56.048 -0.156 0.000 1.506 199 H CB 1.531 31.191 29.762 -0.170 0.000 1.514 199 H HN 0.368 nan 8.280 nan 0.000 0.502 200 P HA -0.150 nan 4.420 nan 0.000 0.216 200 P C 1.408 178.532 177.300 -0.292 0.000 1.150 200 P CA 1.707 64.674 63.100 -0.222 0.000 0.843 200 P CB 0.201 31.803 31.700 -0.163 0.000 0.787 201 A N -0.150 122.355 122.820 -0.524 0.000 2.019 201 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 201 A C 2.125 179.578 177.584 -0.219 0.000 1.164 201 A CA 2.160 53.974 52.037 -0.372 0.000 0.644 201 A CB -1.231 17.543 19.000 -0.376 0.000 0.805 201 A HN 0.368 nan 8.150 nan 0.000 0.449 202 S N -2.746 112.820 115.700 -0.223 0.000 2.539 202 S HA 0.284 4.754 4.470 -0.000 0.000 0.221 202 S C 0.592 175.198 174.600 0.010 0.000 0.987 202 S CA 0.742 58.961 58.200 0.033 0.000 0.929 202 S CB -0.138 63.218 63.200 0.260 0.000 0.832 202 S HN 0.687 nan 8.310 nan 0.000 0.492 203 S N 1.006 116.676 115.700 -0.051 0.000 3.587 203 S HA -0.132 4.338 4.470 -0.000 0.000 0.337 203 S C 0.101 174.696 174.600 -0.007 0.000 1.119 203 S CA 0.959 59.138 58.200 -0.034 0.000 0.976 203 S CB -2.252 60.934 63.200 -0.023 0.000 0.922 203 S HN 0.769 nan 8.310 nan 0.000 0.503 204 T N 2.317 116.882 114.554 0.018 0.000 2.806 204 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 204 T C 0.097 174.791 174.700 -0.010 0.000 0.966 204 T CA -0.170 61.944 62.100 0.023 0.000 1.060 204 T CB 1.002 69.909 68.868 0.065 0.000 0.927 204 T HN 0.201 nan 8.240 nan 0.000 0.485 205 K N 2.365 122.750 120.400 -0.026 0.000 2.507 205 K HA 0.670 4.990 4.320 -0.000 0.000 0.252 205 K C -1.505 175.063 176.600 -0.053 0.000 0.943 205 K CA -0.699 55.561 56.287 -0.046 0.000 0.808 205 K CB 2.270 34.745 32.500 -0.041 0.000 1.142 205 K HN 0.288 nan 8.250 nan 0.000 0.426 206 V N 2.421 122.289 119.914 -0.076 0.000 2.760 206 V HA 0.292 4.412 4.120 -0.000 0.000 0.309 206 V C -1.219 174.816 176.094 -0.097 0.000 1.077 206 V CA -0.965 61.287 62.300 -0.081 0.000 0.910 206 V CB 2.253 34.018 31.823 -0.097 0.000 1.008 206 V HN 0.696 nan 8.190 nan 0.000 0.424 207 D N 3.074 123.429 120.400 -0.076 0.000 2.217 207 D HA 0.590 5.229 4.640 -0.000 0.000 0.243 207 D C -0.488 175.774 176.300 -0.062 0.000 1.054 207 D CA -0.509 53.444 54.000 -0.078 0.000 0.838 207 D CB 2.162 42.934 40.800 -0.047 0.000 1.162 207 D HN 0.308 nan 8.370 nan 0.000 0.472 208 K N 1.435 121.789 120.400 -0.077 0.000 2.535 208 K HA 0.214 4.534 4.320 -0.000 0.000 0.253 208 K C -0.620 175.992 176.600 0.020 0.000 0.953 208 K CA -0.703 55.566 56.287 -0.029 0.000 0.863 208 K CB 1.166 33.639 32.500 -0.044 0.000 1.111 208 K HN 0.144 nan 8.250 nan 0.000 0.431 209 K N 4.799 125.238 120.400 0.066 0.000 2.350 209 K HA 0.185 4.505 4.320 -0.000 0.000 0.279 209 K C -0.319 176.388 176.600 0.179 0.000 1.027 209 K CA -0.460 55.903 56.287 0.127 0.000 0.969 209 K CB 0.502 33.072 32.500 0.116 0.000 0.954 209 K HN 0.468 nan 8.250 nan 0.000 0.474 210 I N 5.571 126.297 120.570 0.260 0.000 2.322 210 I HA 0.109 4.279 4.170 -0.000 0.000 0.292 210 I C -0.182 176.220 176.117 0.475 0.000 1.060 210 I CA -0.434 61.048 61.300 0.303 0.000 1.309 210 I CB 0.632 38.752 38.000 0.200 0.000 1.415 210 I HN 0.301 nan 8.210 nan 0.000 0.492 211 V N 9.173 129.303 119.914 0.359 0.000 2.435 211 V HA 0.361 4.480 4.120 -0.000 0.000 0.290 211 V C -1.991 174.309 176.094 0.344 0.000 1.030 211 V CA -1.729 60.751 62.300 0.301 0.000 0.881 211 V CB 1.695 33.615 31.823 0.162 0.000 0.983 211 V HN 0.580 nan 8.190 nan 0.000 0.445 212 P HA 0.176 nan 4.420 nan 0.000 0.264 212 P C 0.100 177.475 177.300 0.124 0.000 1.193 212 P CA 0.048 63.242 63.100 0.158 0.000 0.763 212 P CB 0.437 32.032 31.700 -0.175 0.000 0.810 213 R N 0.000 120.589 120.500 0.148 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 R CA 0.000 56.156 56.100 0.094 0.000 0.921 213 R CB 0.000 30.355 30.300 0.092 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535