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 2es4_1_E DATA FIRST_RESID 53 DATA SEQUENCE MPLPAALPGA LAGSHAPRLP LAAGGRLART RAVREFFDYX LTAQGELTPA DATA SEQUENCE ALDALVRREI AAQLDGSPAQ AEALGVWRRY RAYFDALAQL PGDGAVLGDK DATA SEQUENCE LDPAAMQLAL DQRAALADRT LGEWAEPFFG DEQRRQRHDL ERIRIANDTT DATA SEQUENCE LSPEQKAARL AALDAQLTPD ERAQQAALHA QQDAVTKIAD LQKAGATPDQ DATA SEQUENCE MRAQIAQTLG PEAAARAAQM QQDDEAWQTR YQAYAAERDR IAAQGLAPQD DATA SEQUENCE RDARIAQLRQ QTFTAPGEAI RAASLDRG 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 53 M HA 0.000 nan 4.480 nan 0.000 0.227 53 M C 0.000 176.299 176.300 -0.002 0.000 1.140 53 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 53 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 54 P HA 0.258 nan 4.420 nan 0.000 0.264 54 P C -1.268 176.031 177.300 -0.002 0.000 1.183 54 P CA -0.002 63.097 63.100 -0.002 0.000 0.763 54 P CB 0.345 32.044 31.700 -0.001 0.000 0.807 55 L N 5.300 126.521 121.223 -0.003 0.000 2.395 55 L HA 0.203 4.538 4.340 -0.009 0.000 0.269 55 L C -0.465 176.403 176.870 -0.002 0.000 1.133 55 L CA -1.302 53.536 54.840 -0.003 0.000 0.812 55 L CB 0.503 42.559 42.059 -0.004 0.000 1.125 55 L HN 0.483 nan 8.230 nan 0.000 0.452 56 P HA 0.070 nan 4.420 nan 0.000 0.233 56 P C -0.197 177.103 177.300 -0.000 0.000 1.167 56 P CA 0.461 63.560 63.100 -0.002 0.000 0.770 56 P CB 0.577 32.276 31.700 -0.003 0.000 0.837 57 A N -0.903 121.916 122.820 -0.001 0.000 2.574 57 A HA 0.632 4.946 4.320 -0.009 0.000 0.297 57 A C 0.673 178.257 177.584 -0.001 0.000 1.062 57 A CA -0.029 52.008 52.037 0.001 0.000 0.686 57 A CB 1.177 20.177 19.000 -0.000 0.000 1.285 57 A HN -0.059 nan 8.150 nan 0.000 0.403 58 A N 1.138 123.960 122.820 0.003 0.000 2.021 58 A HA 0.439 4.754 4.320 -0.009 0.000 0.216 58 A C 0.727 178.308 177.584 -0.005 0.000 1.163 58 A CA 0.996 53.033 52.037 -0.000 0.000 0.676 58 A CB -0.118 18.884 19.000 0.003 0.000 0.818 58 A HN 0.609 nan 8.150 nan 0.000 0.453 59 L N 0.054 121.274 121.223 -0.005 0.000 2.332 59 L HA 0.398 4.732 4.340 -0.009 0.000 0.269 59 L C -2.206 174.647 176.870 -0.029 0.000 1.016 59 L CA -1.854 52.976 54.840 -0.017 0.000 0.809 59 L CB 0.587 42.639 42.059 -0.011 0.000 1.280 59 L HN 0.074 nan 8.230 nan 0.000 0.447 60 P HA 0.033 nan 4.420 nan 0.000 0.269 60 P C 0.769 178.038 177.300 -0.052 0.000 1.215 60 P CA -0.073 62.997 63.100 -0.051 0.000 0.780 60 P CB 0.596 32.256 31.700 -0.068 0.000 0.898 61 G N 2.249 111.023 108.800 -0.042 0.000 2.547 61 G HA2 -0.367 3.588 3.960 -0.009 0.000 0.221 61 G HA3 -0.367 3.588 3.960 -0.009 0.000 0.221 61 G C 1.607 176.479 174.900 -0.048 0.000 1.140 61 G CA 1.114 46.192 45.100 -0.037 0.000 0.760 61 G HN 0.636 nan 8.290 nan 0.000 0.583 62 A N 0.008 122.787 122.820 -0.069 0.000 1.978 62 A HA 0.120 4.435 4.320 -0.009 0.000 0.220 62 A C 2.361 179.873 177.584 -0.120 0.000 1.170 62 A CA 1.503 53.486 52.037 -0.091 0.000 0.636 62 A CB -0.218 18.713 19.000 -0.115 0.000 0.810 62 A HN 0.419 nan 8.150 nan 0.000 0.448 63 L N -1.561 119.581 121.223 -0.135 0.000 2.470 63 L HA 0.261 4.595 4.340 -0.009 0.000 0.219 63 L C 1.411 178.275 176.870 -0.009 0.000 1.071 63 L CA 0.097 54.853 54.840 -0.140 0.000 0.850 63 L CB -0.411 41.505 42.059 -0.238 0.000 1.040 63 L HN 0.298 nan 8.230 nan 0.000 0.475 64 A N 0.735 123.548 122.820 -0.012 0.000 2.567 64 A HA 0.331 4.645 4.320 -0.009 0.000 0.240 64 A C 1.426 179.029 177.584 0.032 0.000 1.053 64 A CA 0.978 53.026 52.037 0.017 0.000 0.755 64 A CB -0.413 18.588 19.000 0.002 0.000 0.978 64 A HN 0.639 nan 8.150 nan 0.000 0.507 65 G N 1.156 109.988 108.800 0.054 0.000 2.195 65 G HA2 -0.127 3.827 3.960 -0.009 0.000 0.246 65 G HA3 -0.127 3.827 3.960 -0.009 0.000 0.246 65 G C 0.499 175.415 174.900 0.026 0.000 0.984 65 G CA 0.946 46.068 45.100 0.036 0.000 0.633 65 G HN 2.297 nan 8.290 nan 0.000 0.525 66 S N -0.872 114.886 115.700 0.097 0.000 2.689 66 S HA 0.823 5.287 4.470 -0.009 0.000 0.306 66 S C -0.552 174.219 174.600 0.285 0.000 1.104 66 S CA -0.609 57.655 58.200 0.107 0.000 0.973 66 S CB 1.896 65.214 63.200 0.197 0.000 1.121 66 S HN 0.488 nan 8.310 nan 0.000 0.523 67 H N -0.410 118.677 119.070 0.027 0.000 2.569 67 H HA 0.654 5.204 4.556 -0.009 0.000 0.357 67 H C 0.125 175.290 175.328 -0.272 0.000 1.153 67 H CA -1.089 54.935 56.048 -0.040 0.000 1.193 67 H CB 1.824 31.553 29.762 -0.055 0.000 1.602 67 H HN 0.970 nan 8.280 nan 0.000 0.523 68 A N 3.588 126.296 122.820 -0.186 0.000 2.462 68 A HA 0.189 4.504 4.320 -0.009 0.000 0.243 68 A C -2.000 175.363 177.584 -0.368 0.000 1.076 68 A CA -1.020 50.656 52.037 -0.601 0.000 0.773 68 A CB -0.319 18.614 19.000 -0.113 0.000 1.010 68 A HN 0.481 nan 8.150 nan 0.000 0.493 69 P HA 0.229 nan 4.420 nan 0.000 0.274 69 P C -0.808 176.462 177.300 -0.050 0.000 1.246 69 P CA -0.443 62.547 63.100 -0.183 0.000 0.795 69 P CB 0.523 32.117 31.700 -0.176 0.000 1.006 70 R N 1.327 121.783 120.500 -0.073 0.000 2.340 70 R HA 0.345 4.680 4.340 -0.009 0.000 0.300 70 R C 0.132 176.342 176.300 -0.150 0.000 1.069 70 R CA -0.722 55.317 56.100 -0.100 0.000 0.984 70 R CB -0.354 29.895 30.300 -0.085 0.000 1.003 70 R HN 0.547 nan 8.270 nan 0.000 0.459 71 L N 6.014 127.072 121.223 -0.275 0.000 2.361 71 L HA 0.182 4.517 4.340 -0.009 0.000 0.278 71 L C -1.503 175.259 176.870 -0.181 0.000 1.113 71 L CA -1.551 53.085 54.840 -0.339 0.000 0.849 71 L CB 0.759 42.484 42.059 -0.557 0.000 1.155 71 L HN 0.275 nan 8.230 nan 0.000 0.452 72 P HA 0.185 nan 4.420 nan 0.000 0.276 72 P C -1.099 176.186 177.300 -0.026 0.000 1.230 72 P CA -0.148 62.921 63.100 -0.051 0.000 0.776 72 P CB 1.052 32.742 31.700 -0.017 0.000 0.888 73 L N 2.246 123.455 121.223 -0.024 0.000 2.346 73 L HA 0.656 4.991 4.340 -0.009 0.000 0.276 73 L C 0.611 177.482 176.870 0.001 0.000 1.006 73 L CA -1.050 53.785 54.840 -0.009 0.000 0.817 73 L CB 1.960 44.004 42.059 -0.025 0.000 1.272 73 L HN 0.387 nan 8.230 nan 0.000 0.421 74 A N 1.779 124.607 122.820 0.014 0.000 2.264 74 A HA 0.670 4.985 4.320 -0.009 0.000 0.304 74 A C 1.113 178.698 177.584 0.002 0.000 1.100 74 A CA 0.237 52.279 52.037 0.008 0.000 0.839 74 A CB 1.067 20.074 19.000 0.012 0.000 1.121 74 A HN 0.922 nan 8.150 nan 0.000 0.496 75 A N 0.628 123.447 122.820 -0.003 0.000 2.084 75 A HA 0.016 4.330 4.320 -0.009 0.000 0.221 75 A C 1.864 179.447 177.584 -0.001 0.000 1.161 75 A CA 2.144 54.178 52.037 -0.004 0.000 0.653 75 A CB -0.942 18.054 19.000 -0.006 0.000 0.802 75 A HN 1.509 nan 8.150 nan 0.000 0.457 76 G N -2.306 106.496 108.800 0.002 0.000 2.920 76 G HA2 0.351 4.306 3.960 -0.009 0.000 0.208 76 G HA3 0.351 4.306 3.960 -0.009 0.000 0.208 76 G C 1.234 176.140 174.900 0.009 0.000 1.159 76 G CA 0.578 45.681 45.100 0.005 0.000 0.784 76 G HN 1.606 nan 8.290 nan 0.000 0.535 77 G N -0.289 108.516 108.800 0.008 0.000 2.205 77 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.261 77 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.261 77 G C 0.736 175.648 174.900 0.020 0.000 0.980 77 G CA 0.382 45.488 45.100 0.009 0.000 0.632 77 G HN 0.661 nan 8.290 nan 0.000 0.533 78 R N -0.439 120.080 120.500 0.033 0.000 2.546 78 R HA 0.643 4.977 4.340 -0.009 0.000 0.266 78 R C 0.706 177.054 176.300 0.080 0.000 1.086 78 R CA -0.808 55.329 56.100 0.062 0.000 1.160 78 R CB 0.589 30.930 30.300 0.068 0.000 1.138 78 R HN 0.197 nan 8.270 nan 0.000 0.567 79 L N 1.815 123.124 121.223 0.143 0.000 2.410 79 L HA 0.127 4.462 4.340 -0.009 0.000 0.273 79 L C 0.510 177.518 176.870 0.229 0.000 1.152 79 L CA -0.338 54.615 54.840 0.190 0.000 0.855 79 L CB 0.832 43.062 42.059 0.284 0.000 1.129 79 L HN 0.703 nan 8.230 nan 0.000 0.463 80 A N 3.964 126.876 122.820 0.153 0.000 2.488 80 A HA 0.206 4.521 4.320 -0.009 0.000 0.249 80 A C 0.372 178.066 177.584 0.183 0.000 1.083 80 A CA -0.333 51.768 52.037 0.108 0.000 0.768 80 A CB 0.020 19.054 19.000 0.057 0.000 1.017 80 A HN 0.680 nan 8.150 nan 0.000 0.496 81 R N 1.836 122.348 120.500 0.020 0.000 3.688 81 R HA 0.246 4.580 4.340 -0.009 0.000 0.194 81 R C 0.368 176.694 176.300 0.044 0.000 1.677 81 R CA 0.844 56.876 56.100 -0.113 0.000 1.351 81 R CB -0.603 29.482 30.300 -0.357 0.000 1.338 81 R HN 0.893 nan 8.270 nan 0.000 0.731 82 T N -4.106 110.567 114.554 0.198 0.000 2.865 82 T HA 0.331 4.676 4.350 -0.009 0.000 0.294 82 T C 0.911 175.675 174.700 0.106 0.000 1.119 82 T CA -1.056 61.111 62.100 0.110 0.000 1.007 82 T CB 1.732 70.629 68.868 0.047 0.000 1.225 82 T HN 0.326 nan 8.240 nan 0.000 0.515 83 R N -0.067 120.429 120.500 -0.007 0.000 2.237 83 R HA 0.069 4.404 4.340 -0.009 0.000 0.219 83 R C 2.266 178.453 176.300 -0.188 0.000 1.080 83 R CA 1.179 57.193 56.100 -0.143 0.000 0.995 83 R CB -0.834 29.395 30.300 -0.119 0.000 0.875 83 R HN 0.782 nan 8.270 nan 0.000 0.462 84 A N 0.037 122.802 122.820 -0.092 0.000 2.019 84 A HA -0.092 4.223 4.320 -0.009 0.000 0.219 84 A C 2.060 179.572 177.584 -0.121 0.000 1.164 84 A CA 1.298 53.281 52.037 -0.090 0.000 0.644 84 A CB -0.206 18.762 19.000 -0.054 0.000 0.805 84 A HN 0.211 nan 8.150 nan 0.000 0.449 85 V N -0.085 119.757 119.914 -0.119 0.000 2.379 85 V HA -0.212 3.902 4.120 -0.009 0.000 0.245 85 V C 2.597 178.530 176.094 -0.268 0.000 1.044 85 V CA 2.096 64.306 62.300 -0.150 0.000 1.036 85 V CB -0.784 31.042 31.823 0.005 0.000 0.664 85 V HN 0.702 nan 8.190 nan 0.000 0.453 86 R N 0.369 120.460 120.500 -0.681 0.000 2.075 86 R HA -0.173 4.161 4.340 -0.009 0.000 0.232 86 R C 2.234 178.385 176.300 -0.249 0.000 1.126 86 R CA 1.812 57.353 56.100 -0.932 0.000 0.963 86 R CB -0.200 29.122 30.300 -1.630 0.000 0.858 86 R HN 0.609 nan 8.270 nan 0.000 0.435 87 E N -0.259 119.821 120.200 -0.199 0.000 2.153 87 E HA -0.224 4.120 4.350 -0.009 0.000 0.194 87 E C 1.706 178.303 176.600 -0.005 0.000 0.988 87 E CA 1.291 57.657 56.400 -0.056 0.000 0.811 87 E CB -0.245 29.416 29.700 -0.063 0.000 0.746 87 E HN 0.340 nan 8.360 nan 0.000 0.466 88 F N 0.809 120.630 119.950 -0.216 0.000 2.102 88 F HA -0.215 4.306 4.527 -0.010 0.000 0.298 88 F C 1.773 177.478 175.800 -0.158 0.000 1.105 88 F CA 1.408 59.238 58.000 -0.283 0.000 1.239 88 F CB -0.220 38.460 39.000 -0.533 0.000 0.991 88 F HN -0.115 nan 8.300 nan 0.000 0.474 89 F N 0.947 120.922 119.950 0.041 0.000 2.186 89 F HA -0.130 4.391 4.527 -0.010 0.000 0.299 89 F C 2.372 178.243 175.800 0.119 0.000 1.090 89 F CA 1.374 59.416 58.000 0.070 0.000 1.307 89 F CB -1.131 38.196 39.000 0.544 0.000 1.019 89 F HN -0.010 nan 8.300 nan 0.000 0.489 90 D N -1.100 119.519 120.400 0.365 0.000 2.219 90 D HA -0.177 4.458 4.640 -0.009 0.000 0.205 90 D C 0.920 177.294 176.300 0.123 0.000 0.970 90 D CA 0.634 54.800 54.000 0.278 0.000 0.851 90 D CB -0.551 40.408 40.800 0.267 0.000 0.943 90 D HN 0.231 nan 8.370 nan 0.000 0.488 94 T N -1.992 112.480 114.554 -0.137 0.000 3.072 94 T HA 0.076 4.421 4.350 -0.009 0.000 0.266 94 T C 1.320 175.941 174.700 -0.132 0.000 1.127 94 T CA 0.941 62.971 62.100 -0.116 0.000 1.107 94 T CB 0.132 68.922 68.868 -0.131 0.000 0.910 94 T HN 0.276 nan 8.240 nan 0.000 0.513 95 A N 1.444 124.165 122.820 -0.164 0.000 2.308 95 A HA 0.198 4.512 4.320 -0.009 0.000 0.217 95 A C 2.301 179.826 177.584 -0.098 0.000 1.216 95 A CA 0.282 52.237 52.037 -0.137 0.000 0.864 95 A CB -0.435 18.464 19.000 -0.168 0.000 0.902 95 A HN 0.723 nan 8.150 nan 0.000 0.499 96 Q N -0.601 119.143 119.800 -0.093 0.000 2.181 96 Q HA -0.125 4.209 4.340 -0.009 0.000 0.205 96 Q C 1.561 177.523 176.000 -0.063 0.000 0.980 96 Q CA 1.720 57.477 55.803 -0.076 0.000 0.862 96 Q CB -0.688 27.991 28.738 -0.099 0.000 0.905 96 Q HN 0.382 nan 8.270 nan 0.000 0.429 97 G N 0.560 109.324 108.800 -0.060 0.000 2.650 97 G HA2 -0.119 3.835 3.960 -0.009 0.000 0.214 97 G HA3 -0.119 3.835 3.960 -0.009 0.000 0.214 97 G C 0.876 175.751 174.900 -0.041 0.000 1.136 97 G CA 0.261 45.333 45.100 -0.046 0.000 0.789 97 G HN 0.452 nan 8.290 nan 0.000 0.536 98 E N -0.851 119.321 120.200 -0.046 0.000 2.498 98 E HA 0.290 4.634 4.350 -0.009 0.000 0.203 98 E C -0.053 176.525 176.600 -0.037 0.000 1.013 98 E CA -0.142 56.233 56.400 -0.041 0.000 0.927 98 E CB 0.569 30.240 29.700 -0.048 0.000 1.012 98 E HN 0.289 nan 8.360 nan 0.000 0.482 99 L N 0.498 121.699 121.223 -0.037 0.000 2.354 99 L HA 0.343 4.677 4.340 -0.009 0.000 0.264 99 L C 0.424 177.281 176.870 -0.021 0.000 1.008 99 L CA -1.130 53.693 54.840 -0.029 0.000 0.819 99 L CB 1.924 43.964 42.059 -0.032 0.000 1.339 99 L HN -0.076 nan 8.230 nan 0.000 0.420 100 T N -2.526 112.020 114.554 -0.013 0.000 2.813 100 T HA 0.201 4.546 4.350 -0.009 0.000 0.297 100 T C -2.000 172.700 174.700 0.000 0.000 1.036 100 T CA -1.279 60.816 62.100 -0.008 0.000 1.044 100 T CB 0.945 69.810 68.868 -0.004 0.000 0.993 100 T HN 0.353 nan 8.240 nan 0.000 0.535 101 P HA -0.023 nan 4.420 nan 0.000 0.216 101 P C 1.613 178.939 177.300 0.043 0.000 1.150 101 P CA 1.405 64.513 63.100 0.014 0.000 0.837 101 P CB -0.267 31.432 31.700 -0.003 0.000 0.786 102 A N -0.067 122.772 122.820 0.032 0.000 1.898 102 A HA -0.054 4.260 4.320 -0.009 0.000 0.216 102 A C 2.307 179.919 177.584 0.046 0.000 1.181 102 A CA 1.868 53.931 52.037 0.043 0.000 0.620 102 A CB -1.557 17.460 19.000 0.027 0.000 0.819 102 A HN 0.180 nan 8.150 nan 0.000 0.442 103 A N -0.434 122.402 122.820 0.026 0.000 1.902 103 A HA -0.051 4.264 4.320 -0.009 0.000 0.217 103 A C 2.132 179.726 177.584 0.015 0.000 1.181 103 A CA 1.756 53.801 52.037 0.014 0.000 0.623 103 A CB -0.604 18.396 19.000 -0.001 0.000 0.818 103 A HN 0.685 nan 8.150 nan 0.000 0.443 104 L N 0.266 121.506 121.223 0.029 0.000 2.056 104 L HA -0.141 4.193 4.340 -0.009 0.000 0.207 104 L C 1.909 178.824 176.870 0.075 0.000 1.078 104 L CA 2.780 57.641 54.840 0.033 0.000 0.749 104 L CB -0.696 41.402 42.059 0.065 0.000 0.901 104 L HN 0.507 nan 8.230 nan 0.000 0.433 105 D N -0.874 119.627 120.400 0.168 0.000 2.144 105 D HA -0.171 4.464 4.640 -0.009 0.000 0.199 105 D C 2.122 178.493 176.300 0.118 0.000 0.984 105 D CA 1.262 55.420 54.000 0.264 0.000 0.834 105 D CB 0.028 41.002 40.800 0.290 0.000 0.955 105 D HN 0.461 nan 8.370 nan 0.000 0.465 106 A N -0.004 122.857 122.820 0.069 0.000 1.898 106 A HA -0.080 4.235 4.320 -0.009 0.000 0.216 106 A C 2.094 179.680 177.584 0.004 0.000 1.181 106 A CA 1.190 53.250 52.037 0.038 0.000 0.620 106 A CB -0.844 18.174 19.000 0.029 0.000 0.819 106 A HN 0.392 nan 8.150 nan 0.000 0.442 107 L N 0.107 121.317 121.223 -0.022 0.000 2.017 107 L HA -0.119 4.216 4.340 -0.009 0.000 0.208 107 L C 2.363 179.182 176.870 -0.085 0.000 1.073 107 L CA 2.095 56.903 54.840 -0.054 0.000 0.745 107 L CB -0.694 41.317 42.059 -0.079 0.000 0.894 107 L HN 0.147 nan 8.230 nan 0.000 0.432 108 V N 0.144 119.953 119.914 -0.175 0.000 2.332 108 V HA -0.305 3.810 4.120 -0.009 0.000 0.248 108 V C 2.747 178.786 176.094 -0.091 0.000 1.055 108 V CA 2.225 64.359 62.300 -0.278 0.000 1.038 108 V CB -0.758 30.557 31.823 -0.845 0.000 0.651 108 V HN 0.474 nan 8.190 nan 0.000 0.450 109 R N -0.443 120.027 120.500 -0.051 0.000 2.096 109 R HA -0.150 4.184 4.340 -0.009 0.000 0.235 109 R C 2.525 178.847 176.300 0.037 0.000 1.127 109 R CA 1.549 57.666 56.100 0.029 0.000 0.968 109 R CB -0.360 29.975 30.300 0.058 0.000 0.861 109 R HN 0.436 nan 8.270 nan 0.000 0.440 110 R N 1.025 121.539 120.500 0.023 0.000 2.075 110 R HA -0.104 4.230 4.340 -0.009 0.000 0.232 110 R C 1.844 178.171 176.300 0.045 0.000 1.126 110 R CA 1.282 57.398 56.100 0.025 0.000 0.963 110 R CB 0.122 30.429 30.300 0.012 0.000 0.858 110 R HN 0.173 nan 8.270 nan 0.000 0.435 111 E N 0.462 120.707 120.200 0.075 0.000 2.106 111 E HA -0.184 4.161 4.350 -0.009 0.000 0.192 111 E C 2.084 178.806 176.600 0.204 0.000 0.984 111 E CA 1.122 57.619 56.400 0.162 0.000 0.806 111 E CB -0.067 29.748 29.700 0.193 0.000 0.750 111 E HN 0.468 nan 8.360 nan 0.000 0.458 112 I N 1.189 121.868 120.570 0.180 0.000 2.202 112 I HA -0.237 3.928 4.170 -0.009 0.000 0.242 112 I C 2.575 178.671 176.117 -0.035 0.000 1.091 112 I CA 1.022 62.323 61.300 0.003 0.000 1.368 112 I CB -0.339 37.687 38.000 0.042 0.000 1.058 112 I HN 0.001 nan 8.210 nan 0.000 0.410 113 A N 0.748 123.573 122.820 0.007 0.000 1.933 113 A HA -0.155 4.159 4.320 -0.009 0.000 0.218 113 A C 2.540 180.115 177.584 -0.015 0.000 1.175 113 A CA 1.728 53.763 52.037 -0.003 0.000 0.628 113 A CB -0.778 18.229 19.000 0.011 0.000 0.814 113 A HN 0.438 nan 8.150 nan 0.000 0.444 114 A N -0.825 121.991 122.820 -0.006 0.000 1.940 114 A HA -0.236 4.079 4.320 -0.009 0.000 0.219 114 A C 2.138 179.699 177.584 -0.039 0.000 1.176 114 A CA 1.815 53.842 52.037 -0.016 0.000 0.631 114 A CB -0.431 18.568 19.000 -0.002 0.000 0.814 114 A HN 0.681 nan 8.150 nan 0.000 0.446 115 Q N -1.316 118.447 119.800 -0.062 0.000 2.226 115 Q HA 0.237 4.571 4.340 -0.009 0.000 0.199 115 Q C 1.080 177.023 176.000 -0.095 0.000 0.945 115 Q CA 0.782 56.526 55.803 -0.097 0.000 0.861 115 Q CB 0.119 28.757 28.738 -0.167 0.000 0.953 115 Q HN 0.638 nan 8.270 nan 0.000 0.490 116 L N 0.412 121.578 121.223 -0.094 0.000 2.959 116 L HA 0.271 4.605 4.340 -0.009 0.000 0.259 116 L C -0.165 176.681 176.870 -0.041 0.000 1.185 116 L CA -0.506 54.290 54.840 -0.073 0.000 0.998 116 L CB 0.509 42.512 42.059 -0.094 0.000 1.337 116 L HN -0.020 nan 8.230 nan 0.000 0.555 117 D N 1.924 122.305 120.400 -0.031 0.000 2.662 117 D HA 0.089 4.724 4.640 -0.009 0.000 0.233 117 D C 1.329 177.622 176.300 -0.011 0.000 1.129 117 D CA 1.953 55.944 54.000 -0.015 0.000 0.851 117 D CB 1.039 41.832 40.800 -0.012 0.000 1.152 117 D HN 0.446 nan 8.370 nan 0.000 0.507 118 G N 2.427 111.225 108.800 -0.004 0.000 2.299 118 G HA2 -0.285 3.670 3.960 -0.009 0.000 0.237 118 G HA3 -0.285 3.670 3.960 -0.009 0.000 0.237 118 G C 0.488 175.388 174.900 -0.000 0.000 1.027 118 G CA 0.554 45.654 45.100 -0.001 0.000 0.619 118 G HN 0.868 nan 8.290 nan 0.000 0.513 119 S N 0.976 116.673 115.700 -0.005 0.000 2.617 119 S HA 0.630 5.095 4.470 -0.009 0.000 0.269 119 S C -0.966 173.637 174.600 0.005 0.000 1.292 119 S CA -0.436 57.762 58.200 -0.003 0.000 1.010 119 S CB 2.150 65.343 63.200 -0.013 0.000 0.944 119 S HN 0.041 nan 8.310 nan 0.000 0.536 120 P HA 0.025 nan 4.420 nan 0.000 0.220 120 P C 1.492 178.810 177.300 0.030 0.000 1.148 120 P CA 1.470 64.584 63.100 0.023 0.000 0.803 120 P CB -0.205 31.510 31.700 0.025 0.000 0.782 121 A N -0.063 122.769 122.820 0.020 0.000 1.978 121 A HA -0.287 4.028 4.320 -0.009 0.000 0.220 121 A C 2.374 179.964 177.584 0.011 0.000 1.170 121 A CA 1.770 53.819 52.037 0.019 0.000 0.636 121 A CB -1.322 17.673 19.000 -0.008 0.000 0.810 121 A HN 0.228 nan 8.150 nan 0.000 0.448 122 Q N -0.335 119.467 119.800 0.002 0.000 2.030 122 Q HA -0.179 4.156 4.340 -0.009 0.000 0.204 122 Q C 2.175 178.202 176.000 0.045 0.000 0.986 122 Q CA 2.015 57.823 55.803 0.008 0.000 0.843 122 Q CB -0.401 28.340 28.738 0.006 0.000 0.904 122 Q HN 0.584 nan 8.270 nan 0.000 0.420 123 A N 0.660 123.509 122.820 0.049 0.000 1.933 123 A HA -0.247 4.068 4.320 -0.009 0.000 0.218 123 A C 1.906 179.540 177.584 0.082 0.000 1.175 123 A CA 1.684 53.761 52.037 0.065 0.000 0.628 123 A CB -0.722 18.311 19.000 0.055 0.000 0.814 123 A HN 0.683 nan 8.150 nan 0.000 0.444 124 E N -0.087 120.162 120.200 0.082 0.000 2.072 124 E HA -0.095 4.250 4.350 -0.009 0.000 0.191 124 E C 2.093 178.754 176.600 0.101 0.000 0.985 124 E CA 1.054 57.517 56.400 0.105 0.000 0.801 124 E CB -0.286 29.490 29.700 0.127 0.000 0.750 124 E HN 0.515 nan 8.360 nan 0.000 0.452 125 A N 1.005 123.884 122.820 0.099 0.000 1.933 125 A HA -0.144 4.170 4.320 -0.009 0.000 0.218 125 A C 2.192 179.956 177.584 0.300 0.000 1.175 125 A CA 1.162 53.303 52.037 0.173 0.000 0.628 125 A CB -0.649 18.397 19.000 0.076 0.000 0.814 125 A HN 0.337 nan 8.150 nan 0.000 0.444 126 L N -0.830 120.526 121.223 0.222 0.000 2.141 126 L HA -0.101 4.234 4.340 -0.009 0.000 0.209 126 L C 2.738 179.733 176.870 0.208 0.000 1.094 126 L CA 0.890 55.886 54.840 0.260 0.000 0.763 126 L CB -0.634 41.537 42.059 0.187 0.000 0.908 126 L HN 0.498 nan 8.230 nan 0.000 0.437 127 G N -0.507 108.370 108.800 0.128 0.000 2.394 127 G HA2 -0.147 3.808 3.960 -0.009 0.000 0.215 127 G HA3 -0.147 3.808 3.960 -0.009 0.000 0.215 127 G C 1.573 176.475 174.900 0.005 0.000 1.165 127 G CA 0.685 45.827 45.100 0.069 0.000 0.784 127 G HN 0.169 nan 8.290 nan 0.000 0.535 128 V N 0.285 120.173 119.914 -0.043 0.000 2.407 128 V HA -0.154 3.960 4.120 -0.009 0.000 0.248 128 V C 2.250 178.227 176.094 -0.195 0.000 1.055 128 V CA 1.639 63.794 62.300 -0.240 0.000 1.049 128 V CB -0.676 30.912 31.823 -0.392 0.000 0.662 128 V HN 0.659 nan 8.190 nan 0.000 0.455 129 W N 1.664 122.727 121.300 -0.394 0.000 2.333 129 W HA -0.333 4.321 4.660 -0.009 0.000 0.316 129 W C 2.783 179.189 176.519 -0.187 0.000 1.215 129 W CA 2.548 59.576 57.345 -0.529 0.000 1.278 129 W CB -0.153 29.148 29.460 -0.266 0.000 1.154 129 W HN 0.248 nan 8.180 nan 0.000 0.486 130 R N 0.972 121.328 120.500 -0.240 0.000 2.091 130 R HA -0.208 4.126 4.340 -0.009 0.000 0.238 130 R C 2.089 178.256 176.300 -0.222 0.000 1.136 130 R CA 1.973 57.885 56.100 -0.312 0.000 0.959 130 R CB -1.567 28.662 30.300 -0.120 0.000 0.856 130 R HN 0.463 nan 8.270 nan 0.000 0.437 131 R N -1.554 118.871 120.500 -0.126 0.000 2.092 131 R HA -0.054 4.280 4.340 -0.009 0.000 0.231 131 R C 2.170 178.483 176.300 0.023 0.000 1.119 131 R CA 1.636 57.699 56.100 -0.062 0.000 0.970 131 R CB -0.415 29.837 30.300 -0.079 0.000 0.864 131 R HN 0.734 nan 8.270 nan 0.000 0.440 132 Y N 0.070 120.263 120.300 -0.178 0.000 2.200 132 Y HA -0.247 4.298 4.550 -0.009 0.000 0.290 132 Y C 2.514 178.490 175.900 0.126 0.000 1.137 132 Y CA 0.841 58.947 58.100 0.011 0.000 1.163 132 Y CB 0.210 38.716 38.460 0.076 0.000 0.988 132 Y HN -0.053 nan 8.280 nan 0.000 0.518 133 R N -0.074 120.311 120.500 -0.191 0.000 2.148 133 R HA -0.086 4.249 4.340 -0.009 0.000 0.227 133 R C 2.287 178.536 176.300 -0.084 0.000 1.103 133 R CA 0.761 56.679 56.100 -0.302 0.000 0.983 133 R CB -1.289 28.582 30.300 -0.714 0.000 0.874 133 R HN 0.580 nan 8.270 nan 0.000 0.451 134 A N -0.305 122.485 122.820 -0.051 0.000 1.969 134 A HA -0.124 4.190 4.320 -0.009 0.000 0.218 134 A C 2.010 179.621 177.584 0.045 0.000 1.169 134 A CA 1.468 53.497 52.037 -0.014 0.000 0.635 134 A CB -0.655 18.339 19.000 -0.010 0.000 0.810 134 A HN 0.606 nan 8.150 nan 0.000 0.445 135 Y N -0.279 120.019 120.300 -0.004 0.000 2.114 135 Y HA -0.223 4.322 4.550 -0.009 0.000 0.284 135 Y C 1.897 177.724 175.900 -0.121 0.000 1.143 135 Y CA 1.828 59.899 58.100 -0.048 0.000 1.135 135 Y CB -0.760 37.706 38.460 0.009 0.000 0.980 135 Y HN 0.263 nan 8.280 nan 0.000 0.499 136 F N 0.897 120.665 119.950 -0.303 0.000 2.126 136 F HA -0.200 4.324 4.527 -0.006 0.000 0.299 136 F C 2.062 177.681 175.800 -0.301 0.000 1.096 136 F CA 2.031 59.790 58.000 -0.402 0.000 1.255 136 F CB -0.581 38.266 39.000 -0.255 0.000 0.997 136 F HN 0.096 nan 8.300 nan 0.000 0.479 137 D N -0.141 120.243 120.400 -0.028 0.000 2.219 137 D HA -0.072 4.563 4.640 -0.009 0.000 0.205 137 D C 1.962 178.206 176.300 -0.093 0.000 0.970 137 D CA 1.037 55.002 54.000 -0.059 0.000 0.851 137 D CB -0.308 40.458 40.800 -0.056 0.000 0.943 137 D HN 0.195 nan 8.370 nan 0.000 0.488 138 A N 0.803 123.547 122.820 -0.127 0.000 2.258 138 A HA -0.001 4.313 4.320 -0.009 0.000 0.206 138 A C 1.661 179.147 177.584 -0.164 0.000 1.222 138 A CA 0.396 52.361 52.037 -0.120 0.000 0.822 138 A CB -0.585 18.363 19.000 -0.087 0.000 0.804 138 A HN 0.310 nan 8.150 nan 0.000 0.483 139 L N -3.169 117.940 121.223 -0.190 0.000 2.463 139 L HA 0.307 4.642 4.340 -0.009 0.000 0.219 139 L C 1.915 178.724 176.870 -0.102 0.000 1.088 139 L CA 1.895 56.627 54.840 -0.179 0.000 0.849 139 L CB -1.618 40.309 42.059 -0.220 0.000 1.012 139 L HN 0.225 nan 8.230 nan 0.000 0.468 140 A N 0.792 123.564 122.820 -0.080 0.000 2.067 140 A HA -0.286 4.029 4.320 -0.009 0.000 0.224 140 A C 2.166 179.721 177.584 -0.048 0.000 1.172 140 A CA 3.038 55.042 52.037 -0.055 0.000 0.662 140 A CB -0.954 18.018 19.000 -0.047 0.000 0.814 140 A HN 0.730 nan 8.150 nan 0.000 0.468 141 Q N -2.322 117.446 119.800 -0.054 0.000 1.738 141 Q HA 0.599 4.933 4.340 -0.009 0.000 0.471 141 Q C 1.315 177.287 176.000 -0.045 0.000 0.931 141 Q CA 1.711 57.487 55.803 -0.043 0.000 0.869 141 Q CB -1.545 27.168 28.738 -0.041 0.000 1.561 141 Q HN 2.486 nan 8.270 nan 0.000 0.400 142 L N -2.775 118.418 121.223 -0.049 0.000 0.651 142 L HA 0.353 4.687 4.340 -0.009 0.000 0.358 142 L C -0.709 176.141 176.870 -0.032 0.000 1.004 142 L CA 0.419 55.231 54.840 -0.046 0.000 1.222 142 L CB -2.416 39.609 42.059 -0.057 0.000 0.111 142 L HN 1.351 nan 8.230 nan 0.000 0.117 143 P HA 0.577 nan 4.420 nan 0.000 0.268 143 P C 1.248 178.538 177.300 -0.017 0.000 1.541 143 P CA 1.146 64.235 63.100 -0.019 0.000 1.093 143 P CB 0.264 31.954 31.700 -0.015 0.000 1.551 144 G N 1.126 109.916 108.800 -0.017 0.000 2.547 144 G HA2 0.008 3.963 3.960 -0.009 0.000 0.214 144 G HA3 0.008 3.963 3.960 -0.009 0.000 0.214 144 G C 0.606 175.500 174.900 -0.010 0.000 1.254 144 G CA 1.382 46.474 45.100 -0.014 0.000 0.817 144 G HN 0.621 nan 8.290 nan 0.000 0.551 145 D N -1.061 119.333 120.400 -0.009 0.000 4.235 145 D HA -0.217 4.418 4.640 -0.009 0.000 0.139 145 D C 1.639 177.935 176.300 -0.006 0.000 0.834 145 D CA 1.525 55.521 54.000 -0.007 0.000 1.081 145 D CB -1.530 39.266 40.800 -0.007 0.000 0.567 145 D HN 0.627 nan 8.370 nan 0.000 0.575 146 G N 1.128 109.926 108.800 -0.005 0.000 2.480 146 G HA2 0.241 4.195 3.960 -0.009 0.000 0.169 146 G HA3 0.241 4.195 3.960 -0.009 0.000 0.169 146 G C 0.328 175.226 174.900 -0.003 0.000 1.566 146 G CA 2.678 47.776 45.100 -0.003 0.000 0.887 146 G HN 1.838 nan 8.290 nan 0.000 0.423 147 A N -2.746 120.073 122.820 -0.002 0.000 2.050 147 A HA 0.140 4.454 4.320 -0.009 0.000 0.273 147 A C -0.377 177.206 177.584 -0.001 0.000 1.260 147 A CA 0.150 52.186 52.037 -0.001 0.000 0.657 147 A CB -1.570 17.428 19.000 -0.002 0.000 1.412 147 A HN 1.514 nan 8.150 nan 0.000 0.281 148 V N 4.445 124.359 119.914 -0.000 0.000 2.417 148 V HA 0.541 4.656 4.120 -0.009 0.000 0.291 148 V C 0.918 177.012 176.094 0.001 0.000 1.024 148 V CA -0.793 61.508 62.300 0.000 0.000 0.861 148 V CB 1.749 33.572 31.823 0.000 0.000 0.985 148 V HN 1.122 nan 8.190 nan 0.000 0.436 149 L N 5.248 126.471 121.223 0.001 0.000 2.601 149 L HA 0.290 4.624 4.340 -0.009 0.000 0.277 149 L C 1.217 178.088 176.870 0.002 0.000 1.219 149 L CA 2.206 57.047 54.840 0.001 0.000 0.915 149 L CB -0.401 41.659 42.059 0.001 0.000 1.160 149 L HN 1.055 nan 8.230 nan 0.000 0.494 150 G N 3.486 112.288 108.800 0.003 0.000 5.045 150 G HA2 -0.411 3.544 3.960 -0.009 0.000 0.229 150 G HA3 -0.411 3.544 3.960 -0.009 0.000 0.229 150 G C 0.482 175.384 174.900 0.003 0.000 1.440 150 G CA 1.318 46.420 45.100 0.003 0.000 0.936 150 G HN 1.111 nan 8.290 nan 0.000 0.690 151 D N -0.744 119.657 120.400 0.003 0.000 3.310 151 D HA -0.042 4.593 4.640 -0.009 0.000 0.184 151 D C 0.467 176.769 176.300 0.004 0.000 1.308 151 D CA 3.628 57.630 54.000 0.003 0.000 0.973 151 D CB -0.826 39.976 40.800 0.003 0.000 0.557 151 D HN 1.641 nan 8.370 nan 0.000 0.585 152 K N -2.986 117.416 120.400 0.004 0.000 2.579 152 K HA 0.780 5.094 4.320 -0.009 0.000 0.284 152 K C 0.477 177.080 176.600 0.005 0.000 0.990 152 K CA -0.174 56.116 56.287 0.005 0.000 0.880 152 K CB 0.743 33.246 32.500 0.004 0.000 1.488 152 K HN 1.376 nan 8.250 nan 0.000 0.425 153 L N 0.098 121.325 121.223 0.007 0.000 2.479 153 L HA 0.561 4.895 4.340 -0.009 0.000 0.270 153 L C 0.376 177.250 176.870 0.006 0.000 1.236 153 L CA 0.447 55.291 54.840 0.008 0.000 0.823 153 L CB -0.183 41.881 42.059 0.009 0.000 1.098 153 L HN 0.906 nan 8.230 nan 0.000 0.500 154 D N 0.112 120.516 120.400 0.007 0.000 2.351 154 D HA 0.309 4.944 4.640 -0.009 0.000 0.235 154 D C -2.234 174.070 176.300 0.006 0.000 1.331 154 D CA -0.892 53.112 54.000 0.005 0.000 0.959 154 D CB 1.741 42.544 40.800 0.004 0.000 1.432 154 D HN 0.273 nan 8.370 nan 0.000 0.544 155 P HA -0.113 nan 4.420 nan 0.000 0.218 155 P C 1.164 178.468 177.300 0.006 0.000 1.146 155 P CA 1.175 64.279 63.100 0.007 0.000 0.813 155 P CB 0.428 32.131 31.700 0.005 0.000 0.778 156 A N -0.108 122.715 122.820 0.004 0.000 1.873 156 A HA -0.061 4.253 4.320 -0.009 0.000 0.215 156 A C 2.308 179.894 177.584 0.003 0.000 1.186 156 A CA 1.908 53.947 52.037 0.003 0.000 0.616 156 A CB -1.516 17.485 19.000 0.002 0.000 0.823 156 A HN 0.196 nan 8.150 nan 0.000 0.442 157 A N -0.439 122.382 122.820 0.003 0.000 1.877 157 A HA -0.115 4.200 4.320 -0.009 0.000 0.216 157 A C 2.271 179.857 177.584 0.003 0.000 1.186 157 A CA 1.807 53.846 52.037 0.002 0.000 0.620 157 A CB -0.566 18.436 19.000 0.002 0.000 0.822 157 A HN 0.522 nan 8.150 nan 0.000 0.443 158 M N -1.183 118.420 119.600 0.006 0.000 2.159 158 M HA -0.181 4.293 4.480 -0.009 0.000 0.263 158 M C 2.440 178.745 176.300 0.009 0.000 1.063 158 M CA 1.251 56.556 55.300 0.009 0.000 1.110 158 M CB -0.376 32.232 32.600 0.014 0.000 1.374 158 M HN 0.379 nan 8.290 nan 0.000 0.411 159 Q N 0.492 120.298 119.800 0.009 0.000 2.050 159 Q HA -0.164 4.171 4.340 -0.009 0.000 0.202 159 Q C 2.472 178.476 176.000 0.007 0.000 0.980 159 Q CA 2.036 57.845 55.803 0.010 0.000 0.840 159 Q CB -0.836 27.907 28.738 0.009 0.000 0.898 159 Q HN 0.655 nan 8.270 nan 0.000 0.424 160 L N -0.063 121.162 121.223 0.003 0.000 2.046 160 L HA -0.028 4.306 4.340 -0.009 0.000 0.208 160 L C 2.609 179.478 176.870 -0.003 0.000 1.077 160 L CA 2.516 57.357 54.840 0.001 0.000 0.747 160 L CB -2.118 39.940 42.059 -0.001 0.000 0.896 160 L HN 0.355 nan 8.230 nan 0.000 0.432 161 A N -0.892 121.926 122.820 -0.004 0.000 1.883 161 A HA -0.077 4.238 4.320 -0.009 0.000 0.217 161 A C 2.555 180.132 177.584 -0.012 0.000 1.186 161 A CA 2.216 54.247 52.037 -0.009 0.000 0.624 161 A CB -0.966 18.029 19.000 -0.007 0.000 0.822 161 A HN 0.662 nan 8.150 nan 0.000 0.444 162 L N -0.023 121.197 121.223 -0.005 0.000 2.083 162 L HA -0.166 4.168 4.340 -0.009 0.000 0.209 162 L C 2.348 179.214 176.870 -0.006 0.000 1.083 162 L CA 2.118 56.954 54.840 -0.006 0.000 0.752 162 L CB -1.778 40.288 42.059 0.011 0.000 0.899 162 L HN 0.577 nan 8.230 nan 0.000 0.433 163 D N -0.869 119.531 120.400 -0.000 0.000 2.117 163 D HA -0.139 4.496 4.640 -0.009 0.000 0.198 163 D C 2.576 178.875 176.300 -0.002 0.000 0.982 163 D CA 1.639 55.640 54.000 0.002 0.000 0.828 163 D CB -0.341 40.462 40.800 0.004 0.000 0.967 163 D HN 0.567 nan 8.370 nan 0.000 0.464 164 Q N 1.206 121.002 119.800 -0.008 0.000 1.993 164 Q HA -0.152 4.182 4.340 -0.009 0.000 0.202 164 Q C 2.220 178.213 176.000 -0.013 0.000 0.984 164 Q CA 1.740 57.537 55.803 -0.011 0.000 0.837 164 Q CB -0.977 27.750 28.738 -0.017 0.000 0.902 164 Q HN 0.332 nan 8.270 nan 0.000 0.423 165 R N 0.042 120.527 120.500 -0.026 0.000 2.120 165 R HA 0.037 4.372 4.340 -0.009 0.000 0.234 165 R C 2.638 178.914 176.300 -0.039 0.000 1.123 165 R CA 1.037 57.118 56.100 -0.032 0.000 0.975 165 R CB -0.439 29.813 30.300 -0.081 0.000 0.866 165 R HN 0.573 nan 8.270 nan 0.000 0.446 166 A N 1.443 124.245 122.820 -0.030 0.000 1.898 166 A HA -0.069 4.245 4.320 -0.009 0.000 0.216 166 A C 2.392 179.987 177.584 0.018 0.000 1.181 166 A CA 1.588 53.623 52.037 -0.004 0.000 0.620 166 A CB -0.509 18.498 19.000 0.012 0.000 0.819 166 A HN 0.373 nan 8.150 nan 0.000 0.442 167 A N -0.507 122.322 122.820 0.015 0.000 1.873 167 A HA 0.049 4.363 4.320 -0.009 0.000 0.215 167 A C 2.127 179.729 177.584 0.030 0.000 1.186 167 A CA 1.624 53.673 52.037 0.020 0.000 0.616 167 A CB -0.667 18.340 19.000 0.012 0.000 0.823 167 A HN 0.677 nan 8.150 nan 0.000 0.442 168 L N 0.118 121.362 121.223 0.035 0.000 1.970 168 L HA -0.113 4.221 4.340 -0.009 0.000 0.212 168 L C 2.620 179.554 176.870 0.107 0.000 1.071 168 L CA 2.545 57.423 54.840 0.062 0.000 0.751 168 L CB -0.927 41.169 42.059 0.061 0.000 0.889 168 L HN 0.329 nan 8.230 nan 0.000 0.432 169 A N -0.624 122.262 122.820 0.110 0.000 2.070 169 A HA -0.170 4.145 4.320 -0.009 0.000 0.220 169 A C 2.096 179.724 177.584 0.072 0.000 1.159 169 A CA 1.952 54.038 52.037 0.080 0.000 0.656 169 A CB -1.734 17.253 19.000 -0.021 0.000 0.800 169 A HN 0.649 nan 8.150 nan 0.000 0.453 170 D N -0.027 120.408 120.400 0.059 0.000 2.264 170 D HA -0.098 4.536 4.640 -0.009 0.000 0.208 170 D C 2.074 178.395 176.300 0.034 0.000 0.966 170 D CA 1.430 55.456 54.000 0.043 0.000 0.864 170 D CB -0.384 40.436 40.800 0.033 0.000 0.933 170 D HN 0.829 nan 8.370 nan 0.000 0.499 171 R N -2.247 118.278 120.500 0.042 0.000 2.243 171 R HA 0.145 4.480 4.340 -0.009 0.000 0.193 171 R C 2.307 178.634 176.300 0.045 0.000 0.933 171 R CA 0.994 57.115 56.100 0.036 0.000 1.105 171 R CB -0.680 29.637 30.300 0.028 0.000 1.169 171 R HN 0.128 nan 8.270 nan 0.000 0.599 172 T N 0.693 115.288 114.554 0.069 0.000 2.821 172 T HA 0.078 4.423 4.350 -0.009 0.000 0.267 172 T C 1.488 176.229 174.700 0.069 0.000 1.046 172 T CA 0.894 63.046 62.100 0.086 0.000 1.139 172 T CB 0.046 69.009 68.868 0.158 0.000 0.871 172 T HN 0.099 nan 8.240 nan 0.000 0.454 173 L N 0.016 121.267 121.223 0.046 0.000 2.590 173 L HA 0.307 4.641 4.340 -0.009 0.000 0.227 173 L C 1.981 178.867 176.870 0.026 0.000 1.099 173 L CA 1.134 55.956 54.840 -0.029 0.000 0.872 173 L CB -1.249 40.713 42.059 -0.162 0.000 1.088 173 L HN 0.589 nan 8.230 nan 0.000 0.479 174 G N 1.010 109.831 108.800 0.035 0.000 2.622 174 G HA2 -0.506 3.448 3.960 -0.009 0.000 0.307 174 G HA3 -0.506 3.448 3.960 -0.009 0.000 0.307 174 G C 0.970 175.870 174.900 -0.000 0.000 1.226 174 G CA 1.213 46.331 45.100 0.031 0.000 0.997 174 G HN 0.331 nan 8.290 nan 0.000 0.551 175 E N -0.571 119.603 120.200 -0.043 0.000 2.409 175 E HA 0.076 4.420 4.350 -0.009 0.000 0.198 175 E C 1.936 178.369 176.600 -0.278 0.000 1.024 175 E CA 1.677 57.972 56.400 -0.173 0.000 0.861 175 E CB -0.527 29.017 29.700 -0.260 0.000 0.788 175 E HN 0.700 nan 8.360 nan 0.000 0.521 176 W N -0.549 120.658 121.300 -0.154 0.000 3.290 176 W HA 0.506 5.166 4.660 0.000 0.000 0.287 176 W C 2.432 178.785 176.519 -0.277 0.000 1.288 176 W CA 0.215 57.407 57.345 -0.256 0.000 1.725 176 W CB 0.455 29.585 29.460 -0.549 0.000 1.103 176 W HN 0.414 nan 8.180 nan 0.000 0.670 177 A N 0.442 123.271 122.820 0.016 0.000 1.873 177 A HA -0.233 4.081 4.320 -0.009 0.000 0.215 177 A C 1.872 179.542 177.584 0.143 0.000 1.186 177 A CA 2.056 54.146 52.037 0.088 0.000 0.616 177 A CB -0.581 18.470 19.000 0.084 0.000 0.823 177 A HN 0.247 nan 8.150 nan 0.000 0.442 178 E N 0.292 120.540 120.200 0.080 0.000 2.031 178 E HA -0.119 4.226 4.350 -0.009 0.000 0.193 178 E C -0.466 176.190 176.600 0.093 0.000 0.994 178 E CA 1.996 58.440 56.400 0.075 0.000 0.800 178 E CB -0.875 28.836 29.700 0.018 0.000 0.752 178 E HN 0.482 nan 8.360 nan 0.000 0.447 179 P HA -0.106 nan 4.420 nan 0.000 0.221 179 P C 1.037 178.430 177.300 0.155 0.000 1.150 179 P CA 1.020 64.207 63.100 0.146 0.000 0.800 179 P CB -0.076 31.747 31.700 0.204 0.000 0.787 180 F N -0.636 119.224 119.950 -0.150 0.000 2.118 180 F HA 0.060 4.585 4.527 -0.003 0.000 0.293 180 F C 1.936 177.337 175.800 -0.666 0.000 1.102 180 F CA 1.342 59.037 58.000 -0.508 0.000 1.247 180 F CB -0.859 37.643 39.000 -0.830 0.000 1.017 180 F HN -0.238 nan 8.300 nan 0.000 0.475 181 F N -1.190 118.867 119.950 0.179 0.000 2.706 181 F HA 0.354 4.872 4.527 -0.015 0.000 0.313 181 F C 2.034 177.872 175.800 0.063 0.000 1.096 181 F CA -0.014 58.038 58.000 0.087 0.000 1.219 181 F CB -1.016 38.013 39.000 0.047 0.000 1.051 181 F HN -0.086 nan 8.300 nan 0.000 0.568 182 G N 0.782 109.690 108.800 0.180 0.000 2.545 182 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.217 182 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.217 182 G C 1.473 176.432 174.900 0.099 0.000 1.218 182 G CA 1.491 46.663 45.100 0.120 0.000 0.787 182 G HN 0.201 nan 8.290 nan 0.000 0.571 183 D N 0.215 120.660 120.400 0.073 0.000 2.117 183 D HA -0.096 4.538 4.640 -0.009 0.000 0.197 183 D C 2.201 178.545 176.300 0.073 0.000 0.987 183 D CA 1.206 55.238 54.000 0.054 0.000 0.829 183 D CB -0.351 40.466 40.800 0.027 0.000 0.961 183 D HN 0.558 nan 8.370 nan 0.000 0.460 184 E N 0.467 120.734 120.200 0.111 0.000 2.058 184 E HA -0.214 4.131 4.350 -0.009 0.000 0.194 184 E C 2.058 178.734 176.600 0.126 0.000 0.997 184 E CA 0.992 57.474 56.400 0.136 0.000 0.801 184 E CB 0.189 30.025 29.700 0.226 0.000 0.746 184 E HN 0.134 nan 8.360 nan 0.000 0.450 185 Q N 0.182 120.066 119.800 0.141 0.000 2.061 185 Q HA -0.177 4.158 4.340 -0.009 0.000 0.204 185 Q C 2.298 178.350 176.000 0.087 0.000 0.984 185 Q CA 1.387 57.253 55.803 0.105 0.000 0.846 185 Q CB -0.245 28.557 28.738 0.107 0.000 0.902 185 Q HN 0.314 nan 8.270 nan 0.000 0.421 186 R N 0.095 120.644 120.500 0.083 0.000 2.081 186 R HA -0.091 4.244 4.340 -0.009 0.000 0.235 186 R C 2.430 178.783 176.300 0.089 0.000 1.131 186 R CA 1.148 57.294 56.100 0.078 0.000 0.960 186 R CB -0.254 30.082 30.300 0.059 0.000 0.856 186 R HN 0.160 nan 8.270 nan 0.000 0.436 187 R N 1.168 121.706 120.500 0.063 0.000 2.073 187 R HA -0.170 4.165 4.340 -0.009 0.000 0.234 187 R C 2.062 178.421 176.300 0.098 0.000 1.134 187 R CA 1.701 57.829 56.100 0.048 0.000 0.952 187 R CB -0.026 30.288 30.300 0.024 0.000 0.850 187 R HN 0.302 nan 8.270 nan 0.000 0.433 188 Q N -0.180 119.674 119.800 0.090 0.000 2.050 188 Q HA -0.153 4.181 4.340 -0.009 0.000 0.202 188 Q C 2.281 178.334 176.000 0.089 0.000 0.980 188 Q CA 1.777 57.630 55.803 0.085 0.000 0.840 188 Q CB -0.044 28.737 28.738 0.072 0.000 0.898 188 Q HN 0.356 nan 8.270 nan 0.000 0.424 189 R N -0.317 120.237 120.500 0.090 0.000 2.081 189 R HA -0.147 4.188 4.340 -0.009 0.000 0.235 189 R C 2.414 178.769 176.300 0.092 0.000 1.131 189 R CA 1.289 57.435 56.100 0.076 0.000 0.960 189 R CB -0.431 29.911 30.300 0.069 0.000 0.856 189 R HN 0.379 nan 8.270 nan 0.000 0.436 190 H N 1.256 120.342 119.070 0.027 0.000 2.353 190 H HA -0.117 4.433 4.556 -0.010 0.000 0.300 190 H C 1.069 176.412 175.328 0.025 0.000 1.090 190 H CA 1.625 57.688 56.048 0.025 0.000 1.327 190 H CB 0.144 29.923 29.762 0.027 0.000 1.383 190 H HN 0.160 nan 8.280 nan 0.000 0.508 191 D N 0.556 121.086 120.400 0.217 0.000 2.183 191 D HA -0.085 4.549 4.640 -0.009 0.000 0.203 191 D C 2.566 178.899 176.300 0.054 0.000 0.969 191 D CA 0.315 54.401 54.000 0.142 0.000 0.842 191 D CB -0.012 40.864 40.800 0.127 0.000 0.957 191 D HN 0.384 nan 8.370 nan 0.000 0.484 192 L N 0.782 122.030 121.223 0.042 0.000 2.141 192 L HA -0.118 4.217 4.340 -0.009 0.000 0.209 192 L C 2.419 179.285 176.870 -0.007 0.000 1.094 192 L CA 0.816 55.668 54.840 0.019 0.000 0.763 192 L CB -0.065 42.007 42.059 0.022 0.000 0.908 192 L HN -0.107 nan 8.230 nan 0.000 0.437 193 E N 0.415 120.593 120.200 -0.036 0.000 2.107 193 E HA -0.137 4.207 4.350 -0.009 0.000 0.191 193 E C 2.292 178.847 176.600 -0.075 0.000 0.982 193 E CA 0.929 57.288 56.400 -0.068 0.000 0.809 193 E CB 0.064 29.693 29.700 -0.119 0.000 0.756 193 E HN 0.405 nan 8.360 nan 0.000 0.459 194 R N 0.101 120.548 120.500 -0.088 0.000 2.096 194 R HA -0.027 4.307 4.340 -0.009 0.000 0.235 194 R C 2.541 178.831 176.300 -0.016 0.000 1.127 194 R CA 1.035 57.103 56.100 -0.054 0.000 0.968 194 R CB -0.284 30.005 30.300 -0.018 0.000 0.861 194 R HN 0.198 nan 8.270 nan 0.000 0.440 195 I N 0.492 121.059 120.570 -0.005 0.000 2.226 195 I HA -0.274 3.890 4.170 -0.009 0.000 0.245 195 I C 2.444 178.559 176.117 -0.003 0.000 1.100 195 I CA 1.334 62.636 61.300 0.004 0.000 1.374 195 I CB -0.246 37.761 38.000 0.011 0.000 1.057 195 I HN 0.145 nan 8.210 nan 0.000 0.413 196 R N 0.756 121.250 120.500 -0.009 0.000 2.083 196 R HA -0.146 4.189 4.340 -0.009 0.000 0.237 196 R C 2.341 178.635 176.300 -0.011 0.000 1.137 196 R CA 1.519 57.613 56.100 -0.010 0.000 0.951 196 R CB -0.476 29.815 30.300 -0.014 0.000 0.851 196 R HN 0.345 nan 8.270 nan 0.000 0.434 197 I N 0.768 121.328 120.570 -0.017 0.000 2.163 197 I HA -0.280 3.884 4.170 -0.009 0.000 0.243 197 I C 2.666 178.778 176.117 -0.008 0.000 1.085 197 I CA 1.354 62.645 61.300 -0.016 0.000 1.347 197 I CB -0.502 37.484 38.000 -0.023 0.000 1.044 197 I HN 0.204 nan 8.210 nan 0.000 0.408 198 A N 0.751 123.569 122.820 -0.005 0.000 1.940 198 A HA -0.176 4.138 4.320 -0.009 0.000 0.219 198 A C 1.818 179.403 177.584 0.002 0.000 1.176 198 A CA 1.765 53.803 52.037 0.001 0.000 0.631 198 A CB -0.491 18.513 19.000 0.006 0.000 0.814 198 A HN 0.465 nan 8.150 nan 0.000 0.446 199 N N 0.261 118.961 118.700 0.001 0.000 2.268 199 N HA 0.015 4.749 4.740 -0.009 0.000 0.204 199 N C -0.550 174.960 175.510 -0.000 0.000 1.124 199 N CA 0.036 53.087 53.050 0.001 0.000 0.838 199 N CB 0.216 38.705 38.487 0.002 0.000 0.994 199 N HN 0.383 nan 8.380 nan 0.000 0.489 200 D N 1.409 121.807 120.400 -0.002 0.000 2.352 200 D HA 0.014 4.649 4.640 -0.009 0.000 0.245 200 D C 1.261 177.560 176.300 -0.001 0.000 1.224 200 D CA 0.076 54.075 54.000 -0.003 0.000 0.879 200 D CB 0.943 41.740 40.800 -0.005 0.000 1.057 200 D HN 0.196 nan 8.370 nan 0.000 0.491 201 T N -0.415 114.139 114.554 -0.001 0.000 3.007 201 T HA -0.156 4.188 4.350 -0.009 0.000 0.270 201 T C 1.580 176.279 174.700 -0.000 0.000 1.107 201 T CA 1.317 63.417 62.100 -0.000 0.000 1.118 201 T CB -0.277 68.591 68.868 0.000 0.000 0.889 201 T HN 0.392 nan 8.240 nan 0.000 0.506 202 T N -0.324 114.229 114.554 -0.001 0.000 3.129 202 T HA 0.390 4.735 4.350 -0.009 0.000 0.251 202 T C 0.409 175.108 174.700 -0.002 0.000 1.117 202 T CA -0.430 61.669 62.100 -0.001 0.000 1.034 202 T CB -0.499 68.368 68.868 -0.002 0.000 0.968 202 T HN 0.389 nan 8.240 nan 0.000 0.526 203 L N 2.486 123.708 121.223 -0.002 0.000 2.317 203 L HA 0.571 4.905 4.340 -0.009 0.000 0.281 203 L C 0.521 177.390 176.870 -0.001 0.000 1.024 203 L CA -1.093 53.746 54.840 -0.002 0.000 0.810 203 L CB 1.929 43.986 42.059 -0.003 0.000 1.240 203 L HN 0.220 nan 8.230 nan 0.000 0.427 204 S N 1.510 117.209 115.700 -0.001 0.000 2.652 204 S HA 0.384 4.849 4.470 -0.009 0.000 0.270 204 S C -2.016 172.584 174.600 -0.001 0.000 1.243 204 S CA -1.181 57.019 58.200 -0.001 0.000 0.999 204 S CB 1.400 64.600 63.200 -0.001 0.000 0.973 204 S HN 0.383 nan 8.310 nan 0.000 0.544 205 P HA -0.186 nan 4.420 nan 0.000 0.216 205 P C 1.433 178.732 177.300 -0.001 0.000 1.154 205 P CA 1.468 64.568 63.100 -0.000 0.000 0.865 205 P CB -0.014 31.686 31.700 0.000 0.000 0.789 206 E N -0.119 120.080 120.200 -0.001 0.000 2.107 206 E HA -0.182 4.163 4.350 -0.009 0.000 0.191 206 E C 1.978 178.577 176.600 -0.002 0.000 0.982 206 E CA 1.126 57.525 56.400 -0.002 0.000 0.809 206 E CB -1.080 28.619 29.700 -0.002 0.000 0.756 206 E HN 0.412 nan 8.360 nan 0.000 0.459 207 Q N 0.881 120.680 119.800 -0.002 0.000 2.119 207 Q HA -0.052 4.282 4.340 -0.009 0.000 0.201 207 Q C 2.176 178.174 176.000 -0.004 0.000 0.972 207 Q CA 1.243 57.045 55.803 -0.003 0.000 0.847 207 Q CB -0.043 28.693 28.738 -0.002 0.000 0.903 207 Q HN 0.259 nan 8.270 nan 0.000 0.433 208 K N 0.269 120.668 120.400 -0.003 0.000 2.097 208 K HA -0.091 4.224 4.320 -0.009 0.000 0.205 208 K C 2.106 178.704 176.600 -0.004 0.000 1.050 208 K CA 1.039 57.323 56.287 -0.004 0.000 0.938 208 K CB -0.141 32.358 32.500 -0.003 0.000 0.718 208 K HN 0.119 nan 8.250 nan 0.000 0.442 209 A N 1.644 124.463 122.820 -0.002 0.000 1.908 209 A HA -0.151 4.163 4.320 -0.009 0.000 0.218 209 A C 2.378 179.961 177.584 -0.002 0.000 1.181 209 A CA 1.957 53.993 52.037 -0.002 0.000 0.627 209 A CB -0.673 18.326 19.000 -0.003 0.000 0.818 209 A HN 0.340 nan 8.150 nan 0.000 0.445 210 A N -0.656 122.163 122.820 -0.002 0.000 1.898 210 A HA -0.106 4.209 4.320 -0.009 0.000 0.216 210 A C 2.230 179.813 177.584 -0.003 0.000 1.181 210 A CA 1.677 53.713 52.037 -0.002 0.000 0.620 210 A CB -0.416 18.583 19.000 -0.002 0.000 0.819 210 A HN 0.517 nan 8.150 nan 0.000 0.442 211 R N -0.552 119.945 120.500 -0.006 0.000 2.092 211 R HA 0.035 4.370 4.340 -0.009 0.000 0.231 211 R C 1.927 178.217 176.300 -0.016 0.000 1.119 211 R CA 1.185 57.278 56.100 -0.011 0.000 0.970 211 R CB -0.327 29.965 30.300 -0.014 0.000 0.864 211 R HN 0.531 nan 8.270 nan 0.000 0.440 212 L N -0.400 120.816 121.223 -0.012 0.000 2.072 212 L HA -0.050 4.284 4.340 -0.009 0.000 0.205 212 L C 2.573 179.447 176.870 0.007 0.000 1.079 212 L CA 1.084 55.918 54.840 -0.011 0.000 0.752 212 L CB -0.488 41.572 42.059 0.001 0.000 0.906 212 L HN 0.288 nan 8.230 nan 0.000 0.436 213 A N 0.219 123.045 122.820 0.010 0.000 1.877 213 A HA -0.199 4.116 4.320 -0.009 0.000 0.216 213 A C 2.485 180.082 177.584 0.022 0.000 1.186 213 A CA 1.837 53.885 52.037 0.018 0.000 0.620 213 A CB -0.748 18.257 19.000 0.009 0.000 0.822 213 A HN 0.394 nan 8.150 nan 0.000 0.443 214 A N -0.760 122.066 122.820 0.011 0.000 2.015 214 A HA 0.029 4.344 4.320 -0.009 0.000 0.219 214 A C 2.047 179.639 177.584 0.013 0.000 1.163 214 A CA 1.362 53.406 52.037 0.011 0.000 0.646 214 A CB -0.413 18.589 19.000 0.003 0.000 0.806 214 A HN 0.507 nan 8.150 nan 0.000 0.448 215 L N -0.143 121.081 121.223 0.001 0.000 2.201 215 L HA -0.100 4.234 4.340 -0.009 0.000 0.212 215 L C 0.824 177.728 176.870 0.057 0.000 1.105 215 L CA 1.944 56.771 54.840 -0.022 0.000 0.775 215 L CB -0.904 41.091 42.059 -0.107 0.000 0.913 215 L HN 0.334 nan 8.230 nan 0.000 0.440 216 D N 0.079 120.542 120.400 0.104 0.000 2.371 216 D HA -0.023 4.611 4.640 -0.009 0.000 0.221 216 D C 2.042 178.409 176.300 0.110 0.000 0.986 216 D CA 0.885 54.989 54.000 0.172 0.000 0.899 216 D CB 0.443 41.327 40.800 0.140 0.000 0.902 216 D HN 0.395 nan 8.370 nan 0.000 0.530 217 A N 0.730 123.594 122.820 0.074 0.000 2.014 217 A HA -0.095 4.220 4.320 -0.009 0.000 0.218 217 A C 2.294 179.912 177.584 0.056 0.000 1.163 217 A CA 1.622 53.691 52.037 0.052 0.000 0.652 217 A CB -0.716 18.305 19.000 0.035 0.000 0.808 217 A HN 0.282 nan 8.150 nan 0.000 0.449 218 Q N -0.938 118.905 119.800 0.071 0.000 2.515 218 Q HA 0.427 4.762 4.340 -0.009 0.000 0.212 218 Q C 0.784 176.838 176.000 0.089 0.000 0.970 218 Q CA 0.675 56.522 55.803 0.073 0.000 0.941 218 Q CB -0.820 27.962 28.738 0.073 0.000 0.998 218 Q HN 0.540 nan 8.270 nan 0.000 0.518 219 L N 2.075 123.355 121.223 0.094 0.000 2.417 219 L HA 0.351 4.686 4.340 -0.009 0.000 0.268 219 L C 1.034 177.921 176.870 0.028 0.000 1.158 219 L CA 0.325 55.199 54.840 0.056 0.000 0.819 219 L CB 1.661 43.742 42.059 0.035 0.000 1.112 219 L HN 0.429 nan 8.230 nan 0.000 0.458 220 T N 1.763 116.323 114.554 0.010 0.000 2.860 220 T HA 0.239 4.584 4.350 -0.009 0.000 0.299 220 T C -1.668 173.033 174.700 0.002 0.000 1.045 220 T CA -1.056 61.048 62.100 0.007 0.000 1.071 220 T CB 0.639 69.507 68.868 0.001 0.000 0.985 220 T HN 0.615 nan 8.240 nan 0.000 0.537 221 P HA -0.127 nan 4.420 nan 0.000 0.218 221 P C 0.971 178.269 177.300 -0.004 0.000 1.148 221 P CA 1.390 64.491 63.100 0.002 0.000 0.822 221 P CB 0.092 31.794 31.700 0.003 0.000 0.784 222 D N 0.386 120.781 120.400 -0.008 0.000 2.097 222 D HA -0.165 4.470 4.640 -0.009 0.000 0.197 222 D C 2.331 178.617 176.300 -0.022 0.000 0.984 222 D CA 2.050 56.042 54.000 -0.014 0.000 0.826 222 D CB -0.496 40.296 40.800 -0.014 0.000 0.973 222 D HN 0.159 nan 8.370 nan 0.000 0.460 223 E N 0.649 120.833 120.200 -0.027 0.000 2.150 223 E HA -0.150 4.195 4.350 -0.009 0.000 0.193 223 E C 2.162 178.736 176.600 -0.044 0.000 0.985 223 E CA 1.320 57.693 56.400 -0.046 0.000 0.814 223 E CB -0.753 28.910 29.700 -0.063 0.000 0.752 223 E HN 0.363 nan 8.360 nan 0.000 0.466 224 R N -0.382 120.105 120.500 -0.022 0.000 2.075 224 R HA 0.073 4.408 4.340 -0.009 0.000 0.232 224 R C 2.642 178.941 176.300 -0.001 0.000 1.126 224 R CA 1.362 57.460 56.100 -0.002 0.000 0.963 224 R CB -0.372 29.936 30.300 0.014 0.000 0.858 224 R HN 0.397 nan 8.270 nan 0.000 0.435 225 A N 0.355 123.171 122.820 -0.007 0.000 1.930 225 A HA -0.186 4.129 4.320 -0.009 0.000 0.217 225 A C 2.351 179.921 177.584 -0.023 0.000 1.175 225 A CA 1.884 53.917 52.037 -0.007 0.000 0.627 225 A CB -0.980 18.015 19.000 -0.008 0.000 0.815 225 A HN 0.612 nan 8.150 nan 0.000 0.443 226 Q N -0.615 119.163 119.800 -0.037 0.000 2.084 226 Q HA -0.247 4.087 4.340 -0.009 0.000 0.202 226 Q C 2.036 177.981 176.000 -0.092 0.000 0.978 226 Q CA 1.951 57.721 55.803 -0.056 0.000 0.844 226 Q CB -0.812 27.892 28.738 -0.057 0.000 0.898 226 Q HN 0.874 nan 8.270 nan 0.000 0.426 227 Q N -0.736 119.000 119.800 -0.107 0.000 2.119 227 Q HA 0.062 4.396 4.340 -0.009 0.000 0.201 227 Q C 2.544 178.400 176.000 -0.240 0.000 0.972 227 Q CA 1.067 56.740 55.803 -0.216 0.000 0.847 227 Q CB -0.170 28.487 28.738 -0.136 0.000 0.903 227 Q HN 0.737 nan 8.270 nan 0.000 0.433 228 A N 1.097 123.902 122.820 -0.025 0.000 1.902 228 A HA -0.138 4.176 4.320 -0.009 0.000 0.217 228 A C 2.274 179.874 177.584 0.026 0.000 1.181 228 A CA 1.631 53.714 52.037 0.077 0.000 0.623 228 A CB -0.754 18.285 19.000 0.065 0.000 0.818 228 A HN 0.399 nan 8.150 nan 0.000 0.443 229 A N -0.855 121.953 122.820 -0.021 0.000 1.969 229 A HA 0.031 4.346 4.320 -0.009 0.000 0.218 229 A C 2.383 179.941 177.584 -0.043 0.000 1.169 229 A CA 1.769 53.793 52.037 -0.022 0.000 0.635 229 A CB -0.927 18.056 19.000 -0.027 0.000 0.810 229 A HN 1.043 nan 8.150 nan 0.000 0.445 230 L N -0.625 120.531 121.223 -0.112 0.000 2.056 230 L HA -0.103 4.232 4.340 -0.009 0.000 0.207 230 L C 2.569 179.376 176.870 -0.106 0.000 1.078 230 L CA 2.470 57.222 54.840 -0.147 0.000 0.749 230 L CB -1.821 40.088 42.059 -0.250 0.000 0.901 230 L HN 0.744 nan 8.230 nan 0.000 0.433 231 H N -0.113 118.957 119.070 -0.000 0.000 2.389 231 H HA 0.059 4.609 4.556 -0.009 0.000 0.299 231 H C 2.423 177.752 175.328 0.001 0.000 1.081 231 H CA 1.507 57.556 56.048 0.002 0.000 1.345 231 H CB -0.697 29.067 29.762 0.004 0.000 1.393 231 H HN 0.587 nan 8.280 nan 0.000 0.520 232 A N 0.864 123.752 122.820 0.113 0.000 1.902 232 A HA -0.205 4.110 4.320 -0.009 0.000 0.217 232 A C 2.423 180.030 177.584 0.039 0.000 1.181 232 A CA 1.665 53.739 52.037 0.062 0.000 0.623 232 A CB -0.564 18.460 19.000 0.040 0.000 0.818 232 A HN 0.442 nan 8.150 nan 0.000 0.443 233 Q N -0.564 119.251 119.800 0.025 0.000 2.084 233 Q HA -0.259 4.076 4.340 -0.009 0.000 0.202 233 Q C 2.262 178.273 176.000 0.020 0.000 0.978 233 Q CA 1.894 57.704 55.803 0.012 0.000 0.844 233 Q CB -0.161 28.575 28.738 -0.004 0.000 0.898 233 Q HN 0.819 nan 8.270 nan 0.000 0.426 234 Q N 0.184 120.005 119.800 0.035 0.000 2.020 234 Q HA -0.187 4.147 4.340 -0.009 0.000 0.202 234 Q C 1.726 177.748 176.000 0.038 0.000 0.982 234 Q CA 1.563 57.391 55.803 0.042 0.000 0.838 234 Q CB -0.084 28.699 28.738 0.075 0.000 0.899 234 Q HN 0.406 nan 8.270 nan 0.000 0.423 235 D N 0.793 121.221 120.400 0.046 0.000 2.158 235 D HA -0.185 4.450 4.640 -0.009 0.000 0.197 235 D C 1.760 178.073 176.300 0.021 0.000 0.995 235 D CA 1.483 55.502 54.000 0.032 0.000 0.846 235 D CB -0.275 40.544 40.800 0.033 0.000 0.941 235 D HN 0.323 nan 8.370 nan 0.000 0.456 236 A N 0.197 123.029 122.820 0.019 0.000 1.883 236 A HA -0.163 4.151 4.320 -0.009 0.000 0.217 236 A C 2.463 180.052 177.584 0.010 0.000 1.186 236 A CA 1.462 53.507 52.037 0.012 0.000 0.624 236 A CB -0.789 18.217 19.000 0.010 0.000 0.822 236 A HN 0.169 nan 8.150 nan 0.000 0.444 237 V N -0.429 119.491 119.914 0.010 0.000 2.427 237 V HA -0.190 3.924 4.120 -0.009 0.000 0.248 237 V C 2.694 178.793 176.094 0.008 0.000 1.051 237 V CA 2.341 64.645 62.300 0.007 0.000 1.048 237 V CB -1.188 30.638 31.823 0.005 0.000 0.666 237 V HN 0.598 nan 8.190 nan 0.000 0.456 238 T N -0.307 114.254 114.554 0.012 0.000 2.788 238 T HA -0.201 4.143 4.350 -0.009 0.000 0.268 238 T C 1.914 176.620 174.700 0.009 0.000 1.044 238 T CA 1.387 63.493 62.100 0.011 0.000 1.139 238 T CB -0.208 68.669 68.868 0.014 0.000 0.867 238 T HN 0.488 nan 8.240 nan 0.000 0.454 239 K N 0.573 120.979 120.400 0.009 0.000 2.103 239 K HA -0.005 4.309 4.320 -0.009 0.000 0.207 239 K C 2.155 178.760 176.600 0.007 0.000 1.048 239 K CA 1.167 57.459 56.287 0.008 0.000 0.930 239 K CB -0.290 32.214 32.500 0.008 0.000 0.716 239 K HN 0.365 nan 8.250 nan 0.000 0.444 240 I N 0.809 121.383 120.570 0.007 0.000 2.202 240 I HA -0.229 3.936 4.170 -0.009 0.000 0.242 240 I C 2.546 178.667 176.117 0.007 0.000 1.091 240 I CA 0.985 62.289 61.300 0.006 0.000 1.368 240 I CB -0.438 37.565 38.000 0.004 0.000 1.058 240 I HN 0.120 nan 8.210 nan 0.000 0.410 241 A N 0.617 123.440 122.820 0.006 0.000 1.933 241 A HA -0.239 4.076 4.320 -0.009 0.000 0.218 241 A C 1.938 179.527 177.584 0.008 0.000 1.175 241 A CA 2.070 54.110 52.037 0.006 0.000 0.628 241 A CB -0.576 18.427 19.000 0.005 0.000 0.814 241 A HN 0.349 nan 8.150 nan 0.000 0.444 242 D N -0.065 120.339 120.400 0.008 0.000 2.144 242 D HA -0.084 4.551 4.640 -0.009 0.000 0.200 242 D C 1.898 178.204 176.300 0.010 0.000 0.978 242 D CA 0.890 54.895 54.000 0.009 0.000 0.833 242 D CB -0.288 40.517 40.800 0.007 0.000 0.961 242 D HN 0.455 nan 8.370 nan 0.000 0.470 243 L N 0.489 121.718 121.223 0.010 0.000 2.141 243 L HA -0.159 4.176 4.340 -0.009 0.000 0.209 243 L C 2.466 179.345 176.870 0.014 0.000 1.094 243 L CA 0.944 55.791 54.840 0.011 0.000 0.763 243 L CB -0.227 41.839 42.059 0.011 0.000 0.908 243 L HN 0.009 nan 8.230 nan 0.000 0.437 244 Q N 0.111 119.919 119.800 0.014 0.000 2.079 244 Q HA -0.201 4.133 4.340 -0.009 0.000 0.200 244 Q C 2.655 178.667 176.000 0.019 0.000 0.974 244 Q CA 1.892 57.705 55.803 0.018 0.000 0.840 244 Q CB -0.232 28.515 28.738 0.016 0.000 0.898 244 Q HN 0.532 nan 8.270 nan 0.000 0.430 245 K N 0.851 121.261 120.400 0.016 0.000 2.147 245 K HA 0.035 4.350 4.320 -0.009 0.000 0.205 245 K C 1.925 178.535 176.600 0.017 0.000 1.049 245 K CA 1.380 57.677 56.287 0.016 0.000 0.936 245 K CB -0.897 31.610 32.500 0.013 0.000 0.722 245 K HN 0.330 nan 8.250 nan 0.000 0.446 246 A N -0.513 122.316 122.820 0.015 0.000 2.206 246 A HA 0.433 4.747 4.320 -0.009 0.000 0.211 246 A C 1.955 179.549 177.584 0.017 0.000 1.158 246 A CA 1.081 53.127 52.037 0.015 0.000 0.761 246 A CB -0.729 18.278 19.000 0.012 0.000 0.801 246 A HN 1.660 nan 8.150 nan 0.000 0.473 247 G N -1.307 107.505 108.800 0.020 0.000 2.225 247 G HA2 0.104 4.058 3.960 -0.009 0.000 0.264 247 G HA3 0.104 4.058 3.960 -0.009 0.000 0.264 247 G C 0.336 175.249 174.900 0.022 0.000 1.060 247 G CA 0.353 45.467 45.100 0.023 0.000 0.833 247 G HN 1.567 nan 8.290 nan 0.000 0.498 248 A N 0.365 123.197 122.820 0.020 0.000 2.462 248 A HA 0.682 4.997 4.320 -0.009 0.000 0.243 248 A C 1.249 178.845 177.584 0.021 0.000 1.076 248 A CA 1.051 53.099 52.037 0.018 0.000 0.773 248 A CB 0.187 19.196 19.000 0.016 0.000 1.010 248 A HN 1.939 nan 8.150 nan 0.000 0.493 249 T N 0.531 115.097 114.554 0.020 0.000 2.766 249 T HA 0.343 4.687 4.350 -0.009 0.000 0.295 249 T C -1.882 172.831 174.700 0.021 0.000 1.024 249 T CA -1.044 61.069 62.100 0.022 0.000 1.018 249 T CB 0.420 69.299 68.868 0.019 0.000 1.002 249 T HN 0.333 nan 8.240 nan 0.000 0.532 250 P HA -0.054 nan 4.420 nan 0.000 0.216 250 P C 1.066 178.376 177.300 0.017 0.000 1.150 250 P CA 0.946 64.059 63.100 0.021 0.000 0.837 250 P CB 0.031 31.746 31.700 0.024 0.000 0.786 251 D N -1.013 119.397 120.400 0.016 0.000 2.183 251 D HA -0.113 4.522 4.640 -0.009 0.000 0.203 251 D C 2.011 178.318 176.300 0.012 0.000 0.969 251 D CA 0.999 55.007 54.000 0.013 0.000 0.842 251 D CB -0.329 40.478 40.800 0.013 0.000 0.957 251 D HN 0.325 nan 8.370 nan 0.000 0.484 252 Q N -0.154 119.654 119.800 0.013 0.000 2.123 252 Q HA -0.090 4.244 4.340 -0.009 0.000 0.199 252 Q C 2.097 178.104 176.000 0.011 0.000 0.966 252 Q CA 0.831 56.641 55.803 0.012 0.000 0.845 252 Q CB -0.083 28.662 28.738 0.012 0.000 0.907 252 Q HN 0.152 nan 8.270 nan 0.000 0.439 253 M N 0.786 120.393 119.600 0.013 0.000 2.117 253 M HA -0.173 4.302 4.480 -0.009 0.000 0.262 253 M C 2.008 178.314 176.300 0.010 0.000 1.065 253 M CA 1.672 56.979 55.300 0.012 0.000 1.114 253 M CB -0.104 32.504 32.600 0.014 0.000 1.361 253 M HN -0.056 nan 8.290 nan 0.000 0.408 254 R N -0.435 120.071 120.500 0.011 0.000 2.070 254 R HA -0.116 4.219 4.340 -0.009 0.000 0.233 254 R C 2.083 178.388 176.300 0.008 0.000 1.137 254 R CA 1.715 57.821 56.100 0.009 0.000 0.945 254 R CB -0.567 29.739 30.300 0.010 0.000 0.845 254 R HN 0.517 nan 8.270 nan 0.000 0.430 255 A N 0.755 123.580 122.820 0.008 0.000 1.877 255 A HA -0.191 4.124 4.320 -0.009 0.000 0.216 255 A C 2.094 179.682 177.584 0.007 0.000 1.186 255 A CA 1.245 53.287 52.037 0.007 0.000 0.620 255 A CB -0.449 18.555 19.000 0.007 0.000 0.822 255 A HN 0.358 nan 8.150 nan 0.000 0.443 256 Q N -0.446 119.358 119.800 0.007 0.000 2.050 256 Q HA -0.101 4.234 4.340 -0.009 0.000 0.202 256 Q C 2.167 178.171 176.000 0.007 0.000 0.980 256 Q CA 1.099 56.906 55.803 0.007 0.000 0.840 256 Q CB -0.495 28.247 28.738 0.008 0.000 0.898 256 Q HN 0.619 nan 8.270 nan 0.000 0.424 257 I N 0.796 121.370 120.570 0.007 0.000 2.315 257 I HA -0.172 3.992 4.170 -0.009 0.000 0.248 257 I C 2.259 178.380 176.117 0.005 0.000 1.117 257 I CA 1.073 62.377 61.300 0.006 0.000 1.404 257 I CB -1.455 36.548 38.000 0.006 0.000 1.071 257 I HN 0.030 nan 8.210 nan 0.000 0.419 258 A N 0.186 123.010 122.820 0.005 0.000 1.978 258 A HA -0.230 4.085 4.320 -0.009 0.000 0.220 258 A C 2.158 179.744 177.584 0.005 0.000 1.170 258 A CA 1.281 53.321 52.037 0.005 0.000 0.636 258 A CB -0.504 18.499 19.000 0.005 0.000 0.810 258 A HN 0.400 nan 8.150 nan 0.000 0.448 259 Q N -0.628 119.175 119.800 0.005 0.000 2.234 259 Q HA -0.141 4.193 4.340 -0.009 0.000 0.206 259 Q C 2.113 178.116 176.000 0.005 0.000 0.980 259 Q CA 2.169 57.974 55.803 0.005 0.000 0.869 259 Q CB -0.382 28.359 28.738 0.005 0.000 0.912 259 Q HN 0.929 nan 8.270 nan 0.000 0.436 260 T N -3.881 110.676 114.554 0.005 0.000 3.098 260 T HA 0.191 4.535 4.350 -0.009 0.000 0.246 260 T C 1.856 176.560 174.700 0.005 0.000 0.983 260 T CA -0.216 61.887 62.100 0.005 0.000 1.094 260 T CB -0.397 68.474 68.868 0.006 0.000 1.035 260 T HN 0.083 nan 8.240 nan 0.000 0.456 261 L N 1.291 122.517 121.223 0.005 0.000 2.446 261 L HA 0.459 4.793 4.340 -0.009 0.000 0.219 261 L C 1.484 178.356 176.870 0.003 0.000 1.116 261 L CA 0.467 55.309 54.840 0.004 0.000 0.844 261 L CB -0.912 41.150 42.059 0.004 0.000 0.970 261 L HN 0.761 nan 8.230 nan 0.000 0.457 262 G N 0.162 108.964 108.800 0.003 0.000 2.612 262 G HA2 -0.141 3.814 3.960 -0.009 0.000 0.686 262 G HA3 -0.141 3.814 3.960 -0.009 0.000 0.686 262 G C -2.349 172.553 174.900 0.003 0.000 1.274 262 G CA -0.321 44.780 45.100 0.003 0.000 0.849 262 G HN -0.086 nan 8.290 nan 0.000 0.595 263 P HA -0.050 nan 4.420 nan 0.000 0.218 263 P C 1.242 178.544 177.300 0.003 0.000 1.149 263 P CA 1.781 64.883 63.100 0.003 0.000 0.817 263 P CB 0.167 31.869 31.700 0.003 0.000 0.785 264 E N 0.994 121.195 120.200 0.002 0.000 2.031 264 E HA -0.105 4.239 4.350 -0.009 0.000 0.193 264 E C 2.411 179.012 176.600 0.001 0.000 0.994 264 E CA 1.761 58.162 56.400 0.001 0.000 0.800 264 E CB -1.378 28.322 29.700 0.000 0.000 0.752 264 E HN 0.194 nan 8.360 nan 0.000 0.447 265 A N 0.968 123.789 122.820 0.001 0.000 1.972 265 A HA -0.061 4.253 4.320 -0.009 0.000 0.219 265 A C 2.344 179.929 177.584 0.003 0.000 1.169 265 A CA 1.773 53.810 52.037 0.001 0.000 0.635 265 A CB -0.832 18.169 19.000 0.001 0.000 0.810 265 A HN 0.271 nan 8.150 nan 0.000 0.446 266 A N 0.022 122.845 122.820 0.004 0.000 1.877 266 A HA 0.129 4.443 4.320 -0.009 0.000 0.216 266 A C 2.515 180.102 177.584 0.006 0.000 1.186 266 A CA 2.142 54.182 52.037 0.005 0.000 0.620 266 A CB -1.040 17.963 19.000 0.005 0.000 0.822 266 A HN 1.053 nan 8.150 nan 0.000 0.443 267 A N -0.240 122.583 122.820 0.005 0.000 1.902 267 A HA -0.169 4.146 4.320 -0.009 0.000 0.217 267 A C 2.260 179.847 177.584 0.006 0.000 1.181 267 A CA 1.550 53.590 52.037 0.006 0.000 0.623 267 A CB -0.463 18.540 19.000 0.005 0.000 0.818 267 A HN 0.561 nan 8.150 nan 0.000 0.443 268 R N -0.621 119.881 120.500 0.004 0.000 2.075 268 R HA -0.035 4.300 4.340 -0.009 0.000 0.232 268 R C 2.461 178.763 176.300 0.003 0.000 1.126 268 R CA 1.152 57.253 56.100 0.002 0.000 0.963 268 R CB -0.437 29.862 30.300 -0.001 0.000 0.858 268 R HN 0.505 nan 8.270 nan 0.000 0.435 269 A N 1.269 124.091 122.820 0.004 0.000 1.930 269 A HA -0.045 4.270 4.320 -0.009 0.000 0.217 269 A C 2.349 179.939 177.584 0.010 0.000 1.175 269 A CA 1.504 53.544 52.037 0.005 0.000 0.627 269 A CB -0.472 18.532 19.000 0.006 0.000 0.815 269 A HN 0.378 nan 8.150 nan 0.000 0.443 270 A N -0.884 121.942 122.820 0.011 0.000 1.898 270 A HA -0.164 4.150 4.320 -0.009 0.000 0.216 270 A C 2.148 179.742 177.584 0.017 0.000 1.181 270 A CA 2.018 54.064 52.037 0.014 0.000 0.620 270 A CB -0.486 18.522 19.000 0.013 0.000 0.819 270 A HN 0.506 nan 8.150 nan 0.000 0.442 271 Q N -0.502 119.307 119.800 0.015 0.000 2.167 271 Q HA -0.124 4.211 4.340 -0.009 0.000 0.202 271 Q C 1.990 178.002 176.000 0.019 0.000 0.970 271 Q CA 1.996 57.809 55.803 0.017 0.000 0.855 271 Q CB -0.420 28.326 28.738 0.013 0.000 0.911 271 Q HN 0.699 nan 8.270 nan 0.000 0.438 272 M N -0.691 118.917 119.600 0.013 0.000 2.086 272 M HA -0.238 4.236 4.480 -0.009 0.000 0.261 272 M C 1.987 178.300 176.300 0.023 0.000 1.067 272 M CA 2.100 57.407 55.300 0.011 0.000 1.116 272 M CB -0.076 32.525 32.600 0.002 0.000 1.348 272 M HN 0.251 nan 8.290 nan 0.000 0.407 273 Q N 0.468 120.283 119.800 0.025 0.000 2.124 273 Q HA -0.248 4.087 4.340 -0.009 0.000 0.202 273 Q C 1.981 178.009 176.000 0.047 0.000 0.977 273 Q CA 2.309 58.133 55.803 0.034 0.000 0.850 273 Q CB -0.320 28.435 28.738 0.029 0.000 0.901 273 Q HN 0.710 nan 8.270 nan 0.000 0.429 274 Q N -0.377 119.449 119.800 0.042 0.000 2.050 274 Q HA -0.198 4.136 4.340 -0.009 0.000 0.202 274 Q C 1.065 177.106 176.000 0.069 0.000 0.980 274 Q CA 1.795 57.628 55.803 0.050 0.000 0.840 274 Q CB -0.036 28.726 28.738 0.039 0.000 0.898 274 Q HN 0.424 nan 8.270 nan 0.000 0.424 275 D N 0.616 121.055 120.400 0.066 0.000 2.144 275 D HA -0.143 4.491 4.640 -0.009 0.000 0.199 275 D C 1.426 177.808 176.300 0.136 0.000 0.984 275 D CA 1.198 55.251 54.000 0.088 0.000 0.834 275 D CB -0.280 40.553 40.800 0.056 0.000 0.955 275 D HN 0.325 nan 8.370 nan 0.000 0.465 276 D N 0.621 121.088 120.400 0.111 0.000 2.144 276 D HA -0.100 4.534 4.640 -0.009 0.000 0.200 276 D C 1.892 178.314 176.300 0.202 0.000 0.978 276 D CA 0.692 54.784 54.000 0.154 0.000 0.833 276 D CB -0.172 40.683 40.800 0.091 0.000 0.961 276 D HN 0.358 nan 8.370 nan 0.000 0.470 277 E N 0.267 120.550 120.200 0.138 0.000 2.107 277 E HA -0.046 4.298 4.350 -0.009 0.000 0.191 277 E C 2.043 178.718 176.600 0.125 0.000 0.982 277 E CA 0.762 57.233 56.400 0.118 0.000 0.809 277 E CB 0.042 29.790 29.700 0.080 0.000 0.756 277 E HN 0.178 nan 8.360 nan 0.000 0.459 278 A N 1.491 124.395 122.820 0.141 0.000 1.930 278 A HA -0.173 4.141 4.320 -0.009 0.000 0.217 278 A C 1.898 179.590 177.584 0.180 0.000 1.175 278 A CA 0.917 53.035 52.037 0.135 0.000 0.627 278 A CB -0.841 18.239 19.000 0.132 0.000 0.815 278 A HN 0.576 nan 8.150 nan 0.000 0.443 279 W N 0.600 121.951 121.300 0.085 0.000 2.379 279 W HA -0.199 4.456 4.660 -0.009 0.000 0.307 279 W C 2.336 178.954 176.519 0.165 0.000 1.200 279 W CA 2.639 60.055 57.345 0.119 0.000 1.297 279 W CB -0.623 28.876 29.460 0.066 0.000 1.140 279 W HN 0.512 nan 8.180 nan 0.000 0.507 280 Q N 0.785 120.650 119.800 0.107 0.000 2.170 280 Q HA -0.186 4.148 4.340 -0.009 0.000 0.203 280 Q C 1.833 177.839 176.000 0.010 0.000 0.976 280 Q CA 2.673 58.509 55.803 0.054 0.000 0.858 280 Q CB -1.649 27.178 28.738 0.147 0.000 0.907 280 Q HN 0.429 nan 8.270 nan 0.000 0.433 281 T N 0.154 114.716 114.554 0.015 0.000 2.777 281 T HA -0.095 4.250 4.350 -0.009 0.000 0.266 281 T C 2.098 176.778 174.700 -0.034 0.000 1.040 281 T CA 1.182 63.284 62.100 0.003 0.000 1.141 281 T CB -0.157 68.721 68.868 0.017 0.000 0.868 281 T HN 0.646 nan 8.240 nan 0.000 0.444 282 R N -0.345 120.115 120.500 -0.067 0.000 2.075 282 R HA -0.038 4.297 4.340 -0.009 0.000 0.232 282 R C 2.309 178.573 176.300 -0.059 0.000 1.126 282 R CA 1.254 57.300 56.100 -0.089 0.000 0.963 282 R CB -0.420 29.824 30.300 -0.094 0.000 0.858 282 R HN 0.404 nan 8.270 nan 0.000 0.435 283 Y N 1.774 121.909 120.300 -0.276 0.000 2.200 283 Y HA -0.265 4.280 4.550 -0.009 0.000 0.290 283 Y C 2.844 178.777 175.900 0.055 0.000 1.137 283 Y CA 2.148 60.184 58.100 -0.108 0.000 1.163 283 Y CB -0.621 37.573 38.460 -0.444 0.000 0.988 283 Y HN 0.125 nan 8.280 nan 0.000 0.518 284 Q N 0.381 120.146 119.800 -0.058 0.000 2.084 284 Q HA -0.107 4.228 4.340 -0.009 0.000 0.202 284 Q C 2.472 178.388 176.000 -0.140 0.000 0.978 284 Q CA 2.216 57.962 55.803 -0.096 0.000 0.844 284 Q CB -1.554 27.177 28.738 -0.012 0.000 0.898 284 Q HN 0.672 nan 8.270 nan 0.000 0.426 285 A N -0.540 122.223 122.820 -0.095 0.000 1.898 285 A HA -0.039 4.276 4.320 -0.009 0.000 0.216 285 A C 2.199 179.713 177.584 -0.117 0.000 1.181 285 A CA 1.740 53.722 52.037 -0.092 0.000 0.620 285 A CB -0.747 18.213 19.000 -0.067 0.000 0.819 285 A HN 0.893 nan 8.150 nan 0.000 0.442 286 Y N 0.769 120.937 120.300 -0.220 0.000 2.145 286 Y HA -0.072 4.472 4.550 -0.009 0.000 0.286 286 Y C 2.515 178.274 175.900 -0.234 0.000 1.145 286 Y CA 1.285 59.256 58.100 -0.215 0.000 1.148 286 Y CB -0.723 37.646 38.460 -0.152 0.000 0.981 286 Y HN 0.272 nan 8.280 nan 0.000 0.507 287 A N 0.942 123.347 122.820 -0.692 0.000 2.024 287 A HA -0.122 4.192 4.320 -0.009 0.000 0.220 287 A C 2.421 179.744 177.584 -0.436 0.000 1.164 287 A CA 1.920 53.538 52.037 -0.699 0.000 0.643 287 A CB -1.476 17.192 19.000 -0.553 0.000 0.806 287 A HN 0.699 nan 8.150 nan 0.000 0.451 288 A N -0.717 121.916 122.820 -0.312 0.000 1.873 288 A HA -0.091 4.223 4.320 -0.009 0.000 0.215 288 A C 2.093 179.553 177.584 -0.206 0.000 1.186 288 A CA 1.994 53.909 52.037 -0.203 0.000 0.616 288 A CB -0.751 18.164 19.000 -0.142 0.000 0.823 288 A HN 0.525 nan 8.150 nan 0.000 0.442 289 E N -0.253 119.805 120.200 -0.236 0.000 2.150 289 E HA -0.160 4.184 4.350 -0.009 0.000 0.193 289 E C 2.300 178.758 176.600 -0.237 0.000 0.985 289 E CA 1.223 57.507 56.400 -0.192 0.000 0.814 289 E CB -0.505 29.106 29.700 -0.148 0.000 0.752 289 E HN 0.651 nan 8.360 nan 0.000 0.466 290 R N 0.208 120.457 120.500 -0.419 0.000 2.070 290 R HA -0.157 4.177 4.340 -0.009 0.000 0.233 290 R C 1.996 178.164 176.300 -0.221 0.000 1.137 290 R CA 2.101 57.962 56.100 -0.399 0.000 0.945 290 R CB -0.577 29.302 30.300 -0.701 0.000 0.845 290 R HN 0.346 nan 8.270 nan 0.000 0.430 291 D N 0.025 120.298 120.400 -0.212 0.000 2.218 291 D HA -0.181 4.454 4.640 -0.009 0.000 0.204 291 D C 1.919 178.162 176.300 -0.096 0.000 0.976 291 D CA 0.828 54.751 54.000 -0.128 0.000 0.853 291 D CB -0.205 40.525 40.800 -0.117 0.000 0.939 291 D HN 0.321 nan 8.370 nan 0.000 0.481 292 R N 0.467 120.903 120.500 -0.106 0.000 2.092 292 R HA -0.100 4.234 4.340 -0.009 0.000 0.231 292 R C 2.135 178.400 176.300 -0.060 0.000 1.119 292 R CA 0.702 56.756 56.100 -0.076 0.000 0.970 292 R CB 0.035 30.288 30.300 -0.078 0.000 0.864 292 R HN 0.053 nan 8.270 nan 0.000 0.440 293 I N 0.814 121.345 120.570 -0.066 0.000 2.252 293 I HA -0.138 4.027 4.170 -0.009 0.000 0.245 293 I C 2.292 178.389 176.117 -0.033 0.000 1.102 293 I CA 1.279 62.554 61.300 -0.042 0.000 1.385 293 I CB -1.420 36.558 38.000 -0.037 0.000 1.064 293 I HN 0.192 nan 8.210 nan 0.000 0.414 294 A N 0.471 123.267 122.820 -0.040 0.000 2.239 294 A HA 0.231 4.546 4.320 -0.009 0.000 0.209 294 A C 1.880 179.449 177.584 -0.025 0.000 1.171 294 A CA 1.039 53.060 52.037 -0.027 0.000 0.768 294 A CB -0.536 18.446 19.000 -0.030 0.000 0.790 294 A HN 0.364 nan 8.150 nan 0.000 0.478 295 A N -0.862 121.940 122.820 -0.030 0.000 2.610 295 A HA 0.381 4.696 4.320 -0.009 0.000 0.286 295 A C 0.917 178.489 177.584 -0.021 0.000 1.306 295 A CA -0.162 51.859 52.037 -0.026 0.000 0.942 295 A CB -0.149 18.832 19.000 -0.032 0.000 1.112 295 A HN 0.519 nan 8.150 nan 0.000 0.527 296 Q N -1.083 118.706 119.800 -0.017 0.000 2.159 296 Q HA 0.266 4.600 4.340 -0.009 0.000 0.217 296 Q C 1.076 177.071 176.000 -0.009 0.000 0.818 296 Q CA 0.152 55.947 55.803 -0.013 0.000 1.008 296 Q CB 0.723 29.453 28.738 -0.013 0.000 1.148 296 Q HN 0.827 nan 8.270 nan 0.000 0.491 297 G N 1.536 110.331 108.800 -0.008 0.000 2.186 297 G HA2 -0.317 3.637 3.960 -0.009 0.000 0.266 297 G HA3 -0.317 3.637 3.960 -0.009 0.000 0.266 297 G C 0.322 175.220 174.900 -0.003 0.000 0.982 297 G CA 0.280 45.377 45.100 -0.005 0.000 0.670 297 G HN 0.310 nan 8.290 nan 0.000 0.533 298 L N 0.186 121.407 121.223 -0.003 0.000 2.503 298 L HA 0.355 4.689 4.340 -0.009 0.000 0.287 298 L C 1.555 178.426 176.870 0.003 0.000 1.252 298 L CA 0.125 54.965 54.840 0.000 0.000 0.835 298 L CB 0.076 42.135 42.059 0.001 0.000 1.099 298 L HN 0.395 nan 8.230 nan 0.000 0.516 299 A N 2.880 125.703 122.820 0.005 0.000 2.498 299 A HA 0.194 4.508 4.320 -0.009 0.000 0.239 299 A C -1.540 176.049 177.584 0.008 0.000 1.068 299 A CA -0.928 51.113 52.037 0.006 0.000 0.766 299 A CB -0.243 18.761 19.000 0.007 0.000 1.003 299 A HN 0.633 nan 8.150 nan 0.000 0.497 300 P HA -0.072 nan 4.420 nan 0.000 0.234 300 P C 1.433 178.742 177.300 0.015 0.000 1.162 300 P CA 2.035 65.142 63.100 0.012 0.000 0.759 300 P CB 0.208 31.914 31.700 0.011 0.000 0.813 301 Q N 0.268 120.077 119.800 0.014 0.000 2.385 301 Q HA -0.044 4.291 4.340 -0.009 0.000 0.195 301 Q C 1.780 177.792 176.000 0.019 0.000 0.977 301 Q CA 1.282 57.095 55.803 0.017 0.000 0.856 301 Q CB -1.616 27.130 28.738 0.014 0.000 0.986 301 Q HN 0.323 nan 8.270 nan 0.000 0.558 302 D N 0.334 120.744 120.400 0.016 0.000 2.221 302 D HA -0.210 4.425 4.640 -0.009 0.000 0.204 302 D C 1.734 178.046 176.300 0.020 0.000 0.982 302 D CA 1.311 55.321 54.000 0.017 0.000 0.857 302 D CB -0.436 40.372 40.800 0.013 0.000 0.934 302 D HN 0.564 nan 8.370 nan 0.000 0.475 303 R N 0.830 121.341 120.500 0.018 0.000 2.070 303 R HA -0.148 4.187 4.340 -0.009 0.000 0.232 303 R C 1.387 177.704 176.300 0.028 0.000 1.138 303 R CA 1.838 57.948 56.100 0.017 0.000 0.936 303 R CB -0.189 30.118 30.300 0.012 0.000 0.839 303 R HN 0.075 nan 8.270 nan 0.000 0.429 304 D N 0.197 120.617 120.400 0.033 0.000 2.218 304 D HA -0.130 4.504 4.640 -0.009 0.000 0.204 304 D C 1.672 178.004 176.300 0.054 0.000 0.976 304 D CA 1.271 55.299 54.000 0.047 0.000 0.853 304 D CB -0.054 40.772 40.800 0.044 0.000 0.939 304 D HN 0.434 nan 8.370 nan 0.000 0.481 305 A N 1.096 123.941 122.820 0.042 0.000 1.898 305 A HA -0.163 4.151 4.320 -0.009 0.000 0.216 305 A C 2.493 180.106 177.584 0.048 0.000 1.181 305 A CA 0.991 53.053 52.037 0.042 0.000 0.620 305 A CB -0.384 18.635 19.000 0.031 0.000 0.819 305 A HN 0.095 nan 8.150 nan 0.000 0.442 306 R N -0.402 120.124 120.500 0.042 0.000 2.066 306 R HA 0.020 4.355 4.340 -0.009 0.000 0.232 306 R C 2.125 178.466 176.300 0.067 0.000 1.131 306 R CA 1.330 57.456 56.100 0.043 0.000 0.955 306 R CB -1.308 29.009 30.300 0.028 0.000 0.851 306 R HN 0.742 nan 8.270 nan 0.000 0.432 307 I N 0.799 121.415 120.570 0.077 0.000 2.208 307 I HA -0.237 3.928 4.170 -0.009 0.000 0.245 307 I C 2.804 179.032 176.117 0.184 0.000 1.097 307 I CA 1.579 62.956 61.300 0.128 0.000 1.363 307 I CB -0.632 37.437 38.000 0.115 0.000 1.051 307 I HN 0.309 nan 8.210 nan 0.000 0.413 308 A N 0.365 123.265 122.820 0.133 0.000 1.972 308 A HA -0.266 4.049 4.320 -0.009 0.000 0.219 308 A C 2.437 180.088 177.584 0.111 0.000 1.169 308 A CA 2.207 54.318 52.037 0.123 0.000 0.635 308 A CB -0.967 18.085 19.000 0.086 0.000 0.810 308 A HN 0.514 nan 8.150 nan 0.000 0.446 309 Q N -0.680 119.177 119.800 0.094 0.000 2.049 309 Q HA 0.089 4.424 4.340 -0.009 0.000 0.198 309 Q C 2.202 178.252 176.000 0.083 0.000 0.971 309 Q CA 1.580 57.427 55.803 0.073 0.000 0.833 309 Q CB -1.006 27.764 28.738 0.053 0.000 0.896 309 Q HN 0.792 nan 8.270 nan 0.000 0.434 310 L N 0.620 121.913 121.223 0.116 0.000 2.046 310 L HA -0.095 4.239 4.340 -0.009 0.000 0.208 310 L C 2.572 179.528 176.870 0.143 0.000 1.077 310 L CA 2.647 57.569 54.840 0.136 0.000 0.747 310 L CB -0.544 41.631 42.059 0.192 0.000 0.896 310 L HN 0.517 nan 8.230 nan 0.000 0.432 311 R N -0.705 119.921 120.500 0.210 0.000 2.083 311 R HA -0.250 4.084 4.340 -0.009 0.000 0.237 311 R C 2.434 178.810 176.300 0.127 0.000 1.137 311 R CA 2.081 58.253 56.100 0.120 0.000 0.951 311 R CB -0.446 29.955 30.300 0.168 0.000 0.851 311 R HN 0.655 nan 8.270 nan 0.000 0.434 312 Q N 0.078 119.939 119.800 0.101 0.000 2.170 312 Q HA -0.205 4.129 4.340 -0.009 0.000 0.203 312 Q C 1.791 177.811 176.000 0.033 0.000 0.976 312 Q CA 1.723 57.573 55.803 0.079 0.000 0.858 312 Q CB 0.154 28.930 28.738 0.063 0.000 0.907 312 Q HN 0.561 nan 8.270 nan 0.000 0.433 313 Q N -1.203 118.596 119.800 -0.001 0.000 2.269 313 Q HA -0.021 4.314 4.340 -0.009 0.000 0.201 313 Q C 1.662 177.589 176.000 -0.123 0.000 0.946 313 Q CA 1.442 57.222 55.803 -0.038 0.000 0.877 313 Q CB 0.455 29.178 28.738 -0.025 0.000 0.963 313 Q HN 0.298 nan 8.270 nan 0.000 0.472 314 T N 0.098 114.501 114.554 -0.252 0.000 2.976 314 T HA 0.052 4.397 4.350 -0.009 0.000 0.257 314 T C -0.099 174.154 174.700 -0.744 0.000 1.051 314 T CA 0.620 62.368 62.100 -0.586 0.000 1.141 314 T CB 0.111 68.412 68.868 -0.945 0.000 0.881 314 T HN 0.015 nan 8.240 nan 0.000 0.461 315 F N 2.253 122.171 119.950 -0.053 0.000 2.325 315 F HA 0.376 4.897 4.527 -0.009 0.000 0.369 315 F C 1.290 177.106 175.800 0.027 0.000 1.095 315 F CA -1.133 56.873 58.000 0.009 0.000 1.082 315 F CB 0.994 40.008 39.000 0.024 0.000 1.289 315 F HN -0.024 nan 8.300 nan 0.000 0.462 316 T N -1.106 113.542 114.554 0.158 0.000 2.990 316 T HA 0.489 4.833 4.350 -0.009 0.000 0.250 316 T C 0.868 175.630 174.700 0.102 0.000 1.041 316 T CA 0.161 62.322 62.100 0.102 0.000 1.010 316 T CB 0.078 68.976 68.868 0.051 0.000 1.003 316 T HN 0.424 nan 8.240 nan 0.000 0.499 317 A N 2.774 125.674 122.820 0.133 0.000 2.386 317 A HA 0.589 4.903 4.320 -0.009 0.000 0.248 317 A C -2.414 175.216 177.584 0.076 0.000 1.082 317 A CA -1.511 50.585 52.037 0.098 0.000 0.789 317 A CB -0.420 18.648 19.000 0.112 0.000 1.025 317 A HN 0.230 nan 8.150 nan 0.000 0.490 318 P HA 0.144 nan 4.420 nan 0.000 0.258 318 P C 1.063 178.357 177.300 -0.010 0.000 1.172 318 P CA 2.223 65.330 63.100 0.013 0.000 0.762 318 P CB 0.269 31.969 31.700 0.001 0.000 0.764 319 G N 3.102 111.892 108.800 -0.015 0.000 2.234 319 G HA2 -0.335 3.619 3.960 -0.009 0.000 0.260 319 G HA3 -0.335 3.619 3.960 -0.009 0.000 0.260 319 G C 1.137 175.993 174.900 -0.074 0.000 0.987 319 G CA 0.357 45.424 45.100 -0.055 0.000 0.625 319 G HN 0.533 nan 8.290 nan 0.000 0.532 320 E N 0.408 120.604 120.200 -0.005 0.000 2.077 320 E HA 0.057 4.402 4.350 -0.009 0.000 0.193 320 E C 2.941 179.536 176.600 -0.008 0.000 0.989 320 E CA 1.228 57.656 56.400 0.046 0.000 0.800 320 E CB -0.225 29.682 29.700 0.344 0.000 0.746 320 E HN 0.735 nan 8.360 nan 0.000 0.452 321 A N 1.187 124.048 122.820 0.068 0.000 1.930 321 A HA -0.139 4.176 4.320 -0.009 0.000 0.217 321 A C 2.164 179.733 177.584 -0.025 0.000 1.175 321 A CA 0.905 52.971 52.037 0.049 0.000 0.627 321 A CB -0.501 18.562 19.000 0.105 0.000 0.815 321 A HN 0.116 nan 8.150 nan 0.000 0.443 322 I N -1.072 119.480 120.570 -0.031 0.000 2.179 322 I HA -0.246 3.919 4.170 -0.009 0.000 0.242 322 I C 2.720 178.789 176.117 -0.079 0.000 1.088 322 I CA 1.661 62.934 61.300 -0.044 0.000 1.357 322 I CB -0.280 37.693 38.000 -0.047 0.000 1.051 322 I HN 0.353 nan 8.210 nan 0.000 0.409 323 R N 1.074 121.496 120.500 -0.131 0.000 2.073 323 R HA -0.170 4.164 4.340 -0.009 0.000 0.234 323 R C 2.390 178.605 176.300 -0.142 0.000 1.134 323 R CA 1.621 57.614 56.100 -0.178 0.000 0.952 323 R CB -0.279 29.822 30.300 -0.331 0.000 0.850 323 R HN 0.351 nan 8.270 nan 0.000 0.433 324 A N 0.687 123.393 122.820 -0.191 0.000 1.933 324 A HA -0.116 4.198 4.320 -0.009 0.000 0.218 324 A C 2.329 179.914 177.584 0.001 0.000 1.175 324 A CA 1.689 53.595 52.037 -0.218 0.000 0.628 324 A CB -0.719 17.828 19.000 -0.755 0.000 0.814 324 A HN 0.550 nan 8.150 nan 0.000 0.444 325 A N -0.759 122.056 122.820 -0.009 0.000 1.902 325 A HA -0.118 4.197 4.320 -0.009 0.000 0.217 325 A C 2.488 180.101 177.584 0.049 0.000 1.181 325 A CA 2.199 54.268 52.037 0.054 0.000 0.623 325 A CB -0.958 18.063 19.000 0.035 0.000 0.818 325 A HN 0.591 nan 8.150 nan 0.000 0.443 326 S N -0.433 115.268 115.700 0.002 0.000 2.368 326 S HA -0.098 4.367 4.470 -0.009 0.000 0.225 326 S C 1.949 176.553 174.600 0.008 0.000 1.030 326 S CA 1.420 59.616 58.200 -0.007 0.000 0.999 326 S CB -0.511 62.663 63.200 -0.044 0.000 0.844 326 S HN 0.490 nan 8.310 nan 0.000 0.459 327 L N 1.055 122.269 121.223 -0.015 0.000 2.083 327 L HA -0.116 4.219 4.340 -0.009 0.000 0.209 327 L C 2.247 179.208 176.870 0.151 0.000 1.083 327 L CA 1.423 56.256 54.840 -0.012 0.000 0.752 327 L CB -0.673 41.209 42.059 -0.295 0.000 0.899 327 L HN 0.278 nan 8.230 nan 0.000 0.433 328 D N -0.115 120.420 120.400 0.225 0.000 2.178 328 D HA -0.114 4.521 4.640 -0.009 0.000 0.202 328 D C 2.335 178.716 176.300 0.135 0.000 0.974 328 D CA 0.882 55.023 54.000 0.235 0.000 0.841 328 D CB -0.066 40.892 40.800 0.262 0.000 0.953 328 D HN 0.240 nan 8.370 nan 0.000 0.478 329 R N 0.338 120.896 120.500 0.096 0.000 2.148 329 R HA 0.123 4.457 4.340 -0.009 0.000 0.227 329 R C 1.345 177.678 176.300 0.054 0.000 1.103 329 R CA 0.721 56.859 56.100 0.064 0.000 0.983 329 R CB -0.241 30.086 30.300 0.044 0.000 0.874 329 R HN 0.162 nan 8.270 nan 0.000 0.451 330 G N 0.000 108.834 108.800 0.057 0.000 5.446 330 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 330 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 330 G CA 0.000 45.128 45.100 0.047 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925