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 2io5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKVQVNNVV VLDNPSPFYN PFQFEITFEC IEDLSEDLEW KIIYVGSAES DATA SEQUENCE EEYDQVLDSV LVGPVPAGRH MFVFQADAPN PGLIPDADAV GVTVVLITCT DATA SEQUENCE YRGQEFIRVG YYVNNEYTET ELRENPPVKP DFSKLQRNIL ASNPRVTRFH DATA SEQUENCE INWE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.009 176.300 -0.485 0.000 1.140 1 M CA 0.000 55.209 55.300 -0.152 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 A N 1.631 124.105 122.820 -0.575 0.000 2.444 2 A HA 0.275 4.601 4.320 0.010 0.000 0.287 2 A C 0.607 177.412 177.584 -1.299 0.000 1.195 2 A CA 0.049 51.361 52.037 -1.208 0.000 0.858 2 A CB -0.135 18.565 19.000 -0.500 0.000 1.117 2 A HN 0.479 nan 8.150 nan 0.000 0.521 3 K N 1.238 120.437 120.400 -2.002 0.000 2.365 3 K HA 0.068 4.394 4.320 0.010 0.000 0.199 3 K C -0.285 175.832 176.600 -0.804 0.000 1.045 3 K CA 0.732 56.355 56.287 -1.106 0.000 0.962 3 K CB 0.076 32.071 32.500 -0.841 0.000 0.759 3 K HN 0.537 nan 8.250 nan 0.000 0.469 4 V N 1.173 120.507 119.914 -0.968 0.000 2.577 4 V HA 0.204 4.330 4.120 0.010 0.000 0.303 4 V C -0.881 175.176 176.094 -0.061 0.000 1.042 4 V CA -0.980 61.143 62.300 -0.295 0.000 0.872 4 V CB 1.722 33.491 31.823 -0.090 0.000 0.998 4 V HN 0.051 nan 8.190 nan 0.000 0.423 5 Q N 3.101 122.973 119.800 0.120 0.000 2.325 5 Q HA 0.644 4.990 4.340 0.010 0.000 0.270 5 Q C -1.655 174.534 176.000 0.315 0.000 1.020 5 Q CA -0.502 55.399 55.803 0.164 0.000 0.785 5 Q CB 2.267 31.044 28.738 0.064 0.000 1.259 5 Q HN 0.615 nan 8.270 nan 0.000 0.452 6 V N 5.155 125.271 119.914 0.336 0.000 2.406 6 V HA 0.137 4.263 4.120 0.010 0.000 0.272 6 V C 0.529 176.767 176.094 0.240 0.000 1.043 6 V CA -0.346 62.177 62.300 0.372 0.000 0.915 6 V CB 1.133 33.167 31.823 0.352 0.000 0.988 6 V HN 0.830 nan 8.190 nan 0.000 0.466 7 N N 3.860 122.696 118.700 0.227 0.000 2.336 7 N HA 0.058 4.804 4.740 0.010 0.000 0.177 7 N C 0.507 176.091 175.510 0.123 0.000 1.018 7 N CA 0.535 53.671 53.050 0.144 0.000 0.878 7 N CB 0.339 38.896 38.487 0.117 0.000 0.997 7 N HN 0.754 nan 8.380 nan 0.000 0.433 8 N N -0.487 118.297 118.700 0.141 0.000 2.745 8 N HA 0.253 4.999 4.740 0.010 0.000 0.256 8 N C -2.113 173.471 175.510 0.124 0.000 1.268 8 N CA -0.278 52.842 53.050 0.116 0.000 0.887 8 N CB 2.043 40.586 38.487 0.093 0.000 1.575 8 N HN -0.339 nan 8.380 nan 0.000 0.496 9 V N 1.781 121.773 119.914 0.131 0.000 2.760 9 V HA 0.530 4.656 4.120 0.010 0.000 0.309 9 V C -0.678 175.524 176.094 0.181 0.000 1.077 9 V CA -0.660 61.731 62.300 0.152 0.000 0.910 9 V CB 1.813 33.746 31.823 0.184 0.000 1.008 9 V HN 0.403 nan 8.190 nan 0.000 0.424 10 V N 4.588 124.593 119.914 0.152 0.000 2.487 10 V HA 0.452 4.578 4.120 0.010 0.000 0.298 10 V C -0.223 175.930 176.094 0.098 0.000 1.028 10 V CA -0.712 61.655 62.300 0.111 0.000 0.860 10 V CB 2.097 33.954 31.823 0.057 0.000 0.991 10 V HN 0.631 nan 8.190 nan 0.000 0.427 11 V N 6.830 126.765 119.914 0.034 0.000 2.461 11 V HA 0.421 4.547 4.120 0.010 0.000 0.275 11 V C 0.098 176.103 176.094 -0.149 0.000 1.047 11 V CA -0.094 62.131 62.300 -0.125 0.000 0.955 11 V CB 0.947 32.640 31.823 -0.217 0.000 0.988 11 V HN 0.619 nan 8.190 nan 0.000 0.471 12 L N 2.471 123.566 121.223 -0.213 0.000 2.298 12 L HA 0.613 4.959 4.340 0.010 0.000 0.268 12 L C 0.568 177.331 176.870 -0.178 0.000 1.010 12 L CA -1.000 53.748 54.840 -0.154 0.000 0.812 12 L CB 0.720 42.703 42.059 -0.126 0.000 1.331 12 L HN 0.502 nan 8.230 nan 0.000 0.450 13 D N 1.893 122.216 120.400 -0.129 0.000 2.745 13 D HA -0.262 4.384 4.640 0.010 0.000 0.225 13 D C -0.557 175.653 176.300 -0.151 0.000 1.212 13 D CA 0.824 54.749 54.000 -0.125 0.000 0.632 13 D CB -0.590 40.133 40.800 -0.128 0.000 0.994 13 D HN 0.616 nan 8.370 nan 0.000 0.407 14 N N 0.851 119.473 118.700 -0.129 0.000 2.295 14 N HA 0.376 5.122 4.740 0.010 0.000 0.293 14 N C -2.252 173.211 175.510 -0.078 0.000 1.040 14 N CA -1.285 51.690 53.050 -0.125 0.000 0.840 14 N CB 1.689 40.088 38.487 -0.146 0.000 1.468 14 N HN -0.081 nan 8.380 nan 0.000 0.478 15 P HA 0.289 nan 4.420 nan 0.000 0.275 15 P C -0.953 176.297 177.300 -0.084 0.000 1.270 15 P CA -0.160 62.897 63.100 -0.071 0.000 0.791 15 P CB 0.689 32.365 31.700 -0.040 0.000 1.089 16 S N -2.929 112.718 115.700 -0.089 0.000 2.611 16 S HA 0.453 4.929 4.470 0.010 0.000 0.270 16 S C -3.344 171.213 174.600 -0.072 0.000 1.131 16 S CA -1.276 56.870 58.200 -0.090 0.000 0.826 16 S CB 0.709 63.824 63.200 -0.142 0.000 1.095 16 S HN 0.186 nan 8.310 nan 0.000 0.461 17 P HA 0.226 nan 4.420 nan 0.000 0.268 17 P C 0.656 177.946 177.300 -0.018 0.000 1.208 17 P CA -0.408 62.698 63.100 0.010 0.000 0.777 17 P CB 0.099 31.833 31.700 0.056 0.000 0.875 18 F N 2.320 122.179 119.950 -0.151 0.000 2.087 18 F HA -0.281 4.252 4.527 0.010 0.000 0.299 18 F C 1.810 177.466 175.800 -0.240 0.000 1.100 18 F CA 1.639 59.504 58.000 -0.225 0.000 1.226 18 F CB -0.805 38.038 39.000 -0.262 0.000 0.983 18 F HN 0.325 nan 8.300 nan 0.000 0.479 19 Y N 0.159 120.541 120.300 0.137 0.000 2.651 19 Y HA -0.164 4.392 4.550 0.010 0.000 0.296 19 Y C 1.265 177.079 175.900 -0.143 0.000 1.150 19 Y CA 0.313 58.413 58.100 0.000 0.000 1.348 19 Y CB -0.756 37.757 38.460 0.089 0.000 0.983 19 Y HN 0.084 nan 8.280 nan 0.000 0.555 20 N N 1.281 119.931 118.700 -0.082 0.000 2.479 20 N HA 0.039 4.785 4.740 0.010 0.000 0.257 20 N C -2.638 172.714 175.510 -0.263 0.000 1.232 20 N CA -1.498 51.464 53.050 -0.146 0.000 0.920 20 N CB 0.765 39.143 38.487 -0.182 0.000 1.105 20 N HN -0.158 nan 8.380 nan 0.000 0.444 21 P HA 0.042 nan 4.420 nan 0.000 0.269 21 P C -0.696 176.416 177.300 -0.313 0.000 1.215 21 P CA 0.301 63.298 63.100 -0.173 0.000 0.780 21 P CB 0.337 31.993 31.700 -0.074 0.000 0.898 22 F N 0.942 120.752 119.950 -0.233 0.000 2.418 22 F HA 0.242 4.775 4.527 0.011 0.000 0.341 22 F C 1.216 176.755 175.800 -0.435 0.000 1.120 22 F CA 0.616 58.380 58.000 -0.392 0.000 1.232 22 F CB 0.496 39.299 39.000 -0.328 0.000 1.175 22 F HN 0.156 nan 8.300 nan 0.000 0.569 23 Q N 3.449 122.960 119.800 -0.483 0.000 2.350 23 Q HA 0.354 4.700 4.340 0.010 0.000 0.255 23 Q C -1.725 173.974 176.000 -0.501 0.000 0.951 23 Q CA -0.488 55.102 55.803 -0.355 0.000 0.751 23 Q CB 1.899 30.508 28.738 -0.216 0.000 1.296 23 Q HN 0.458 nan 8.270 nan 0.000 0.453 24 F N 1.053 120.962 119.950 -0.067 0.000 2.458 24 F HA 0.277 4.811 4.527 0.011 0.000 0.336 24 F C 0.481 176.194 175.800 -0.144 0.000 1.114 24 F CA -0.858 57.087 58.000 -0.092 0.000 0.987 24 F CB 1.650 40.600 39.000 -0.083 0.000 1.130 24 F HN 0.418 nan 8.300 nan 0.000 0.458 25 E N 4.708 124.933 120.200 0.042 0.000 2.001 25 E HA 0.414 4.770 4.350 0.010 0.000 0.279 25 E C -0.990 175.569 176.600 -0.069 0.000 1.045 25 E CA -0.247 56.120 56.400 -0.054 0.000 0.833 25 E CB 0.410 30.101 29.700 -0.015 0.000 1.077 25 E HN 0.563 nan 8.360 nan 0.000 0.397 26 I N 3.824 124.236 120.570 -0.263 0.000 2.353 26 I HA 0.218 4.394 4.170 0.010 0.000 0.293 26 I C -0.035 176.125 176.117 0.072 0.000 0.992 26 I CA -0.430 60.759 61.300 -0.185 0.000 1.268 26 I CB 1.898 39.577 38.000 -0.536 0.000 1.387 26 I HN 0.400 nan 8.210 nan 0.000 0.478 27 T N 7.011 121.685 114.554 0.200 0.000 2.809 27 T HA 0.659 5.015 4.350 0.010 0.000 0.284 27 T C -0.687 174.252 174.700 0.398 0.000 0.992 27 T CA -0.421 61.834 62.100 0.258 0.000 0.957 27 T CB 0.709 69.656 68.868 0.132 0.000 0.942 27 T HN 0.446 nan 8.240 nan 0.000 0.439 28 F N 0.514 120.589 119.950 0.208 0.000 2.685 28 F HA 0.863 5.395 4.527 0.009 0.000 0.315 28 F C -0.860 175.064 175.800 0.206 0.000 1.126 28 F CA -1.279 56.871 58.000 0.249 0.000 0.950 28 F CB 1.661 40.913 39.000 0.420 0.000 1.360 28 F HN 0.415 nan 8.300 nan 0.000 0.469 29 E N 1.029 121.329 120.200 0.166 0.000 2.272 29 E HA 0.587 4.943 4.350 0.010 0.000 0.269 29 E C -1.813 174.835 176.600 0.080 0.000 0.877 29 E CA -0.722 55.685 56.400 0.011 0.000 0.755 29 E CB 2.009 31.721 29.700 0.021 0.000 1.192 29 E HN 0.904 nan 8.360 nan 0.000 0.422 30 C N 4.187 123.496 119.300 0.015 0.000 2.366 30 C HA 0.444 4.910 4.460 0.010 0.000 0.345 30 C C 1.207 176.168 174.990 -0.049 0.000 1.209 30 C CA -0.436 58.583 59.018 0.001 0.000 2.050 30 C CB 0.289 28.052 27.740 0.039 0.000 2.359 30 C HN 0.858 nan 8.230 nan 0.000 0.527 31 I N 0.775 121.288 120.570 -0.096 0.000 3.136 31 I HA 0.166 4.342 4.170 0.010 0.000 0.262 31 I C 0.983 177.053 176.117 -0.078 0.000 1.132 31 I CA 0.869 62.108 61.300 -0.100 0.000 1.450 31 I CB -0.006 37.900 38.000 -0.157 0.000 1.315 31 I HN 0.695 nan 8.210 nan 0.000 0.460 32 E N 0.281 120.428 120.200 -0.088 0.000 2.227 32 E HA 0.164 4.520 4.350 0.010 0.000 0.268 32 E C -0.819 175.770 176.600 -0.018 0.000 0.990 32 E CA -0.774 55.598 56.400 -0.047 0.000 0.856 32 E CB 0.856 30.528 29.700 -0.048 0.000 1.159 32 E HN 0.003 nan 8.360 nan 0.000 0.401 33 D N 0.990 121.394 120.400 0.007 0.000 2.419 33 D HA 0.092 4.738 4.640 0.010 0.000 0.236 33 D C -0.629 175.706 176.300 0.059 0.000 1.165 33 D CA 0.537 54.556 54.000 0.032 0.000 0.882 33 D CB 0.469 41.289 40.800 0.033 0.000 1.201 33 D HN 0.221 nan 8.370 nan 0.000 0.443 34 L N 1.532 122.809 121.223 0.091 0.000 2.317 34 L HA 0.263 4.609 4.340 0.010 0.000 0.281 34 L C 1.014 177.967 176.870 0.140 0.000 1.024 34 L CA -0.438 54.498 54.840 0.160 0.000 0.810 34 L CB 1.788 43.974 42.059 0.212 0.000 1.240 34 L HN 0.344 nan 8.230 nan 0.000 0.427 35 S N 0.285 116.077 115.700 0.153 0.000 2.541 35 S HA 0.120 4.596 4.470 0.010 0.000 0.219 35 S C 0.513 175.135 174.600 0.038 0.000 1.025 35 S CA -0.189 58.058 58.200 0.078 0.000 0.917 35 S CB 0.264 63.498 63.200 0.057 0.000 0.859 35 S HN 0.563 nan 8.310 nan 0.000 0.584 36 E N 2.203 122.390 120.200 -0.022 0.000 2.410 36 E HA 0.111 4.467 4.350 0.010 0.000 0.255 36 E C -0.629 175.894 176.600 -0.130 0.000 1.194 36 E CA 0.025 56.316 56.400 -0.183 0.000 0.955 36 E CB 0.211 29.654 29.700 -0.429 0.000 0.988 36 E HN 0.285 nan 8.360 nan 0.000 0.461 37 D N 0.618 120.927 120.400 -0.152 0.000 2.362 37 D HA 0.136 4.782 4.640 0.010 0.000 0.238 37 D C -0.326 175.977 176.300 0.005 0.000 1.212 37 D CA 0.070 54.034 54.000 -0.060 0.000 0.902 37 D CB 0.541 41.296 40.800 -0.076 0.000 1.180 37 D HN 0.010 nan 8.370 nan 0.000 0.445 38 L N 1.078 122.323 121.223 0.037 0.000 2.404 38 L HA 0.245 4.591 4.340 0.010 0.000 0.272 38 L C -0.689 176.119 176.870 -0.103 0.000 0.980 38 L CA -0.271 54.583 54.840 0.024 0.000 0.836 38 L CB 1.531 43.646 42.059 0.093 0.000 1.238 38 L HN 0.286 nan 8.230 nan 0.000 0.408 39 E N 4.055 124.141 120.200 -0.190 0.000 2.155 39 E HA 0.310 4.666 4.350 0.010 0.000 0.264 39 E C -1.707 174.735 176.600 -0.262 0.000 0.886 39 E CA -0.590 55.719 56.400 -0.151 0.000 0.752 39 E CB 0.826 30.478 29.700 -0.079 0.000 1.133 39 E HN 0.549 nan 8.360 nan 0.000 0.414 40 W N 4.102 125.358 121.300 -0.074 0.000 2.438 40 W HA 0.385 5.052 4.660 0.012 0.000 0.324 40 W C -0.082 176.534 176.519 0.161 0.000 1.119 40 W CA -0.456 56.882 57.345 -0.012 0.000 1.221 40 W CB 1.141 30.516 29.460 -0.141 0.000 1.253 40 W HN 0.338 nan 8.180 nan 0.000 0.555 41 K N 1.520 122.229 120.400 0.516 0.000 2.532 41 K HA 0.742 5.068 4.320 0.010 0.000 0.265 41 K C -1.455 175.304 176.600 0.264 0.000 0.948 41 K CA -0.956 55.593 56.287 0.436 0.000 0.842 41 K CB 1.921 34.537 32.500 0.194 0.000 1.392 41 K HN 0.426 nan 8.250 nan 0.000 0.436 42 I N 2.807 123.405 120.570 0.047 0.000 2.354 42 I HA 0.374 4.550 4.170 0.010 0.000 0.292 42 I C -0.595 175.456 176.117 -0.110 0.000 0.989 42 I CA -0.904 60.297 61.300 -0.164 0.000 1.188 42 I CB 1.230 38.996 38.000 -0.391 0.000 1.342 42 I HN 0.439 nan 8.210 nan 0.000 0.457 43 I N 6.351 126.858 120.570 -0.105 0.000 2.404 43 I HA 0.259 4.435 4.170 0.010 0.000 0.293 43 I C -1.002 175.088 176.117 -0.045 0.000 0.992 43 I CA -0.839 60.433 61.300 -0.047 0.000 1.149 43 I CB 1.600 39.578 38.000 -0.037 0.000 1.315 43 I HN 0.459 nan 8.210 nan 0.000 0.446 44 Y N 6.301 126.538 120.300 -0.106 0.000 2.353 44 Y HA 0.390 4.946 4.550 0.010 0.000 0.340 44 Y C -0.158 175.751 175.900 0.015 0.000 0.972 44 Y CA -0.609 57.456 58.100 -0.058 0.000 1.157 44 Y CB 1.261 39.714 38.460 -0.013 0.000 1.157 44 Y HN 0.266 nan 8.280 nan 0.000 0.495 45 V N 8.120 127.886 119.914 -0.246 0.000 2.364 45 V HA 0.040 4.166 4.120 0.010 0.000 0.252 45 V C 1.298 177.350 176.094 -0.069 0.000 1.075 45 V CA 0.995 63.226 62.300 -0.115 0.000 1.033 45 V CB 0.141 31.882 31.823 -0.136 0.000 1.116 45 V HN 1.160 nan 8.190 nan 0.000 0.488 46 G N 3.705 112.638 108.800 0.221 0.000 2.442 46 G HA2 -0.116 3.850 3.960 0.010 0.000 0.219 46 G HA3 -0.116 3.850 3.960 0.010 0.000 0.219 46 G C 0.714 175.718 174.900 0.174 0.000 1.141 46 G CA 1.068 46.366 45.100 0.329 0.000 0.763 46 G HN 0.742 nan 8.290 nan 0.000 0.554 47 S N -1.923 113.856 115.700 0.132 0.000 2.592 47 S HA 0.554 5.030 4.470 0.010 0.000 0.275 47 S C 0.789 175.438 174.600 0.081 0.000 1.169 47 S CA 0.419 58.655 58.200 0.061 0.000 0.958 47 S CB 1.281 64.447 63.200 -0.058 0.000 1.095 47 S HN 0.639 nan 8.310 nan 0.000 0.471 48 A N 3.693 126.542 122.820 0.050 0.000 2.024 48 A HA -0.048 4.278 4.320 0.010 0.000 0.220 48 A C 1.711 179.332 177.584 0.061 0.000 1.164 48 A CA 2.143 54.211 52.037 0.051 0.000 0.643 48 A CB -0.806 18.221 19.000 0.044 0.000 0.806 48 A HN 0.865 nan 8.150 nan 0.000 0.451 49 E N -0.202 120.037 120.200 0.064 0.000 2.049 49 E HA -0.072 4.284 4.350 0.010 0.000 0.198 49 E C 0.815 177.480 176.600 0.109 0.000 1.007 49 E CA 1.435 57.881 56.400 0.077 0.000 0.809 49 E CB -0.013 29.731 29.700 0.074 0.000 0.749 49 E HN 0.447 nan 8.360 nan 0.000 0.450 50 S N -2.070 113.734 115.700 0.173 0.000 2.533 50 S HA 0.172 4.648 4.470 0.010 0.000 0.271 50 S C 0.048 174.740 174.600 0.154 0.000 1.143 50 S CA -0.676 57.623 58.200 0.164 0.000 0.891 50 S CB 1.390 64.707 63.200 0.195 0.000 1.105 50 S HN 0.143 nan 8.310 nan 0.000 0.468 51 E N 1.582 121.819 120.200 0.061 0.000 2.267 51 E HA -0.135 4.221 4.350 0.010 0.000 0.197 51 E C 1.001 177.585 176.600 -0.026 0.000 0.998 51 E CA 1.275 57.690 56.400 0.024 0.000 0.830 51 E CB 0.125 29.822 29.700 -0.005 0.000 0.751 51 E HN 0.611 nan 8.360 nan 0.000 0.491 52 E N -0.440 119.691 120.200 -0.115 0.000 2.331 52 E HA -0.197 4.159 4.350 0.010 0.000 0.199 52 E C 0.590 176.905 176.600 -0.475 0.000 1.008 52 E CA 0.972 57.178 56.400 -0.323 0.000 0.843 52 E CB -0.151 29.251 29.700 -0.498 0.000 0.761 52 E HN 0.577 nan 8.360 nan 0.000 0.507 53 Y N 0.827 121.152 120.300 0.042 0.000 2.658 53 Y HA 0.152 4.708 4.550 0.010 0.000 0.276 53 Y C 0.121 176.070 175.900 0.083 0.000 1.167 53 Y CA -0.757 57.382 58.100 0.065 0.000 1.230 53 Y CB 0.370 38.876 38.460 0.077 0.000 1.144 53 Y HN -0.227 nan 8.280 nan 0.000 0.529 54 D N 1.623 122.098 120.400 0.126 0.000 2.424 54 D HA 0.076 4.722 4.640 0.010 0.000 0.244 54 D C -0.186 176.180 176.300 0.110 0.000 1.134 54 D CA 0.388 54.453 54.000 0.110 0.000 0.881 54 D CB 0.767 41.594 40.800 0.044 0.000 1.191 54 D HN 0.329 nan 8.370 nan 0.000 0.445 55 Q N 0.778 120.666 119.800 0.146 0.000 2.333 55 Q HA 0.412 4.758 4.340 0.010 0.000 0.268 55 Q C -0.835 175.211 176.000 0.077 0.000 1.007 55 Q CA -0.870 54.997 55.803 0.107 0.000 0.810 55 Q CB 2.174 30.982 28.738 0.118 0.000 1.264 55 Q HN 0.181 nan 8.270 nan 0.000 0.452 56 V N 5.038 124.979 119.914 0.046 0.000 2.405 56 V HA 0.030 4.156 4.120 0.010 0.000 0.264 56 V C 1.210 177.326 176.094 0.036 0.000 1.048 56 V CA 0.251 62.572 62.300 0.035 0.000 0.966 56 V CB 0.111 31.954 31.823 0.033 0.000 1.015 56 V HN 0.842 nan 8.190 nan 0.000 0.477 57 L N 2.061 123.293 121.223 0.015 0.000 2.102 57 L HA 0.217 4.563 4.340 0.010 0.000 0.202 57 L C 0.829 177.726 176.870 0.045 0.000 1.076 57 L CA 1.245 56.091 54.840 0.010 0.000 0.761 57 L CB 0.090 42.121 42.059 -0.046 0.000 0.921 57 L HN 0.632 nan 8.230 nan 0.000 0.444 58 D N -1.913 118.530 120.400 0.071 0.000 2.626 58 D HA 0.315 4.961 4.640 0.010 0.000 0.278 58 D C -1.421 175.068 176.300 0.314 0.000 1.211 58 D CA -0.197 53.918 54.000 0.192 0.000 0.903 58 D CB 2.462 43.426 40.800 0.273 0.000 1.408 58 D HN -0.210 nan 8.370 nan 0.000 0.454 59 S N 0.779 116.672 115.700 0.322 0.000 2.736 59 S HA 0.482 4.958 4.470 0.010 0.000 0.285 59 S C -1.494 173.224 174.600 0.198 0.000 1.163 59 S CA -0.592 57.780 58.200 0.287 0.000 1.025 59 S CB 0.670 63.962 63.200 0.152 0.000 1.030 59 S HN 0.172 nan 8.310 nan 0.000 0.486 60 V N 5.806 125.790 119.914 0.116 0.000 2.383 60 V HA 0.489 4.615 4.120 0.010 0.000 0.275 60 V C -0.168 175.940 176.094 0.023 0.000 1.036 60 V CA -0.622 61.661 62.300 -0.028 0.000 0.889 60 V CB 1.010 32.648 31.823 -0.308 0.000 0.985 60 V HN 0.798 nan 8.190 nan 0.000 0.459 61 L N 7.692 128.918 121.223 0.006 0.000 2.280 61 L HA 0.712 5.058 4.340 0.010 0.000 0.287 61 L C -0.572 176.289 176.870 -0.016 0.000 1.023 61 L CA 0.261 55.101 54.840 -0.001 0.000 0.819 61 L CB 1.503 43.561 42.059 -0.002 0.000 1.212 61 L HN 0.406 nan 8.230 nan 0.000 0.420 62 V N 4.740 124.650 119.914 -0.006 0.000 2.588 62 V HA 1.012 5.138 4.120 0.010 0.000 0.304 62 V C 0.237 176.340 176.094 0.015 0.000 1.042 62 V CA 0.047 62.340 62.300 -0.012 0.000 0.877 62 V CB 1.410 33.222 31.823 -0.017 0.000 0.996 62 V HN 1.034 nan 8.190 nan 0.000 0.425 63 G N 4.377 113.181 108.800 0.008 0.000 2.355 63 G HA2 0.561 4.527 3.960 0.010 0.000 0.296 63 G HA3 0.561 4.527 3.960 0.010 0.000 0.296 63 G C -3.254 171.654 174.900 0.013 0.000 1.507 63 G CA -0.671 44.444 45.100 0.025 0.000 0.823 63 G HN 0.610 nan 8.290 nan 0.000 0.569 64 P HA 0.499 nan 4.420 nan 0.000 0.275 64 P C -0.367 176.965 177.300 0.054 0.000 1.228 64 P CA -0.327 62.801 63.100 0.045 0.000 0.786 64 P CB 1.439 33.162 31.700 0.039 0.000 0.927 65 V N 3.070 123.037 119.914 0.088 0.000 2.328 65 V HA 0.253 4.379 4.120 0.010 0.000 0.278 65 V C -1.979 174.166 176.094 0.085 0.000 1.021 65 V CA -2.015 60.343 62.300 0.097 0.000 0.838 65 V CB 0.684 32.613 31.823 0.177 0.000 0.999 65 V HN 0.568 nan 8.190 nan 0.000 0.447 66 P HA 0.115 nan 4.420 nan 0.000 0.269 66 P C 0.110 177.444 177.300 0.057 0.000 1.211 66 P CA 0.167 63.303 63.100 0.059 0.000 0.781 66 P CB 0.632 32.372 31.700 0.065 0.000 0.877 67 A N 1.192 124.032 122.820 0.034 0.000 2.386 67 A HA 0.541 4.867 4.320 0.010 0.000 0.246 67 A C 0.958 178.544 177.584 0.004 0.000 1.089 67 A CA 0.901 52.946 52.037 0.013 0.000 0.790 67 A CB -1.006 17.994 19.000 -0.001 0.000 1.042 67 A HN 0.927 nan 8.150 nan 0.000 0.497 68 G N -0.078 108.711 108.800 -0.019 0.000 2.428 68 G HA2 0.109 4.075 3.960 0.010 0.000 0.202 68 G HA3 0.109 4.075 3.960 0.010 0.000 0.202 68 G C -0.153 174.702 174.900 -0.075 0.000 1.247 68 G CA 0.057 45.132 45.100 -0.041 0.000 1.020 68 G HN 1.582 nan 8.290 nan 0.000 0.529 69 R N 0.074 120.508 120.500 -0.109 0.000 2.393 69 R HA 0.722 5.068 4.340 0.010 0.000 0.310 69 R C -0.571 175.586 176.300 -0.238 0.000 0.968 69 R CA -0.751 55.254 56.100 -0.159 0.000 0.867 69 R CB 1.088 31.322 30.300 -0.111 0.000 1.124 69 R HN 0.764 nan 8.270 nan 0.000 0.450 70 H N 3.287 122.107 119.070 -0.416 0.000 2.908 70 H HA 0.544 5.106 4.556 0.010 0.000 0.350 70 H C -1.270 173.921 175.328 -0.228 0.000 1.217 70 H CA -0.786 55.053 56.048 -0.349 0.000 1.168 70 H CB 2.285 31.807 29.762 -0.400 0.000 1.891 70 H HN 0.647 nan 8.280 nan 0.000 0.566 71 M N 2.350 122.112 119.600 0.271 0.000 2.413 71 M HA 0.383 4.869 4.480 0.010 0.000 0.287 71 M C -2.019 174.578 176.300 0.494 0.000 1.186 71 M CA -0.664 54.823 55.300 0.311 0.000 0.927 71 M CB 2.186 34.862 32.600 0.127 0.000 1.715 71 M HN 0.446 nan 8.290 nan 0.000 0.478 72 F N 1.695 121.721 119.950 0.125 0.000 2.693 72 F HA 0.740 5.272 4.527 0.009 0.000 0.309 72 F C -2.236 173.598 175.800 0.058 0.000 1.129 72 F CA -1.166 56.878 58.000 0.073 0.000 0.948 72 F CB 0.677 39.691 39.000 0.024 0.000 1.315 72 F HN 0.160 nan 8.300 nan 0.000 0.447 73 V N 3.333 123.236 119.914 -0.017 0.000 2.348 73 V HA 0.215 4.341 4.120 0.010 0.000 0.270 73 V C -0.463 175.646 176.094 0.026 0.000 1.037 73 V CA -0.310 61.950 62.300 -0.067 0.000 0.872 73 V CB 0.899 32.742 31.823 0.033 0.000 1.002 73 V HN 0.754 nan 8.190 nan 0.000 0.464 74 F N 5.634 125.403 119.950 -0.302 0.000 2.368 74 F HA 0.381 4.914 4.527 0.010 0.000 0.362 74 F C 0.504 176.338 175.800 0.056 0.000 1.137 74 F CA -0.532 57.423 58.000 -0.075 0.000 1.161 74 F CB 0.550 39.445 39.000 -0.174 0.000 1.265 74 F HN 0.532 nan 8.300 nan 0.000 0.530 75 Q N 4.918 124.926 119.800 0.346 0.000 2.214 75 Q HA 0.742 5.088 4.340 0.010 0.000 0.251 75 Q C -1.636 174.426 176.000 0.105 0.000 0.936 75 Q CA -0.651 55.232 55.803 0.133 0.000 0.894 75 Q CB 1.981 30.786 28.738 0.112 0.000 1.252 75 Q HN 0.782 nan 8.270 nan 0.000 0.448 76 A N 2.978 125.822 122.820 0.039 0.000 2.555 76 A HA 0.330 4.656 4.320 0.010 0.000 0.297 76 A C -1.592 176.055 177.584 0.104 0.000 1.060 76 A CA -0.871 51.191 52.037 0.042 0.000 0.710 76 A CB 1.272 20.205 19.000 -0.111 0.000 1.282 76 A HN 0.784 nan 8.150 nan 0.000 0.399 77 D N 1.551 121.998 120.400 0.079 0.000 2.382 77 D HA 0.448 5.094 4.640 0.010 0.000 0.240 77 D C 0.988 177.336 176.300 0.080 0.000 1.146 77 D CA 0.992 55.025 54.000 0.056 0.000 0.897 77 D CB 1.261 42.084 40.800 0.038 0.000 1.197 77 D HN 0.859 nan 8.370 nan 0.000 0.432 78 A N 2.728 125.544 122.820 -0.007 0.000 2.466 78 A HA 0.306 4.632 4.320 0.010 0.000 0.238 78 A C -1.932 175.602 177.584 -0.084 0.000 1.074 78 A CA -0.802 51.166 52.037 -0.114 0.000 0.774 78 A CB -0.442 18.373 19.000 -0.309 0.000 1.015 78 A HN 0.386 nan 8.150 nan 0.000 0.498 79 P HA 0.003 nan 4.420 nan 0.000 0.271 79 P C -0.570 176.699 177.300 -0.052 0.000 1.233 79 P CA -0.293 62.699 63.100 -0.180 0.000 0.789 79 P CB 0.256 31.672 31.700 -0.472 0.000 0.951 80 N N 1.565 120.250 118.700 -0.026 0.000 2.401 80 N HA 0.090 4.836 4.740 0.010 0.000 0.255 80 N C -1.273 174.185 175.510 -0.086 0.000 1.110 80 N CA -1.646 51.395 53.050 -0.015 0.000 0.949 80 N CB 0.646 39.134 38.487 0.001 0.000 1.110 80 N HN 0.232 nan 8.380 nan 0.000 0.490 81 P HA -0.051 nan 4.420 nan 0.000 0.219 81 P C 1.359 178.485 177.300 -0.289 0.000 1.150 81 P CA 0.760 63.502 63.100 -0.596 0.000 0.814 81 P CB 0.026 30.841 31.700 -1.475 0.000 0.787 82 G N 0.796 109.508 108.800 -0.146 0.000 2.606 82 G HA2 -0.247 3.719 3.960 0.010 0.000 0.223 82 G HA3 -0.247 3.719 3.960 0.010 0.000 0.223 82 G C 1.451 176.356 174.900 0.008 0.000 1.106 82 G CA 0.826 45.901 45.100 -0.041 0.000 0.745 82 G HN 0.309 nan 8.290 nan 0.000 0.597 83 L N -0.136 121.100 121.223 0.022 0.000 2.616 83 L HA 0.382 4.728 4.340 0.010 0.000 0.229 83 L C 0.544 177.493 176.870 0.133 0.000 1.110 83 L CA -0.350 54.554 54.840 0.107 0.000 0.884 83 L CB 0.220 42.355 42.059 0.127 0.000 1.115 83 L HN 0.087 nan 8.230 nan 0.000 0.481 84 I N 1.437 122.055 120.570 0.081 0.000 2.371 84 I HA 0.192 4.368 4.170 0.010 0.000 0.290 84 I C -1.997 174.151 176.117 0.053 0.000 1.028 84 I CA -1.940 59.429 61.300 0.115 0.000 1.345 84 I CB 0.583 38.715 38.000 0.220 0.000 1.407 84 I HN -0.234 nan 8.210 nan 0.000 0.501 85 P HA 0.023 nan 4.420 nan 0.000 0.265 85 P C -0.064 177.241 177.300 0.008 0.000 1.193 85 P CA 0.024 63.067 63.100 -0.095 0.000 0.765 85 P CB 0.598 32.162 31.700 -0.227 0.000 0.823 86 D N 2.831 123.243 120.400 0.021 0.000 2.127 86 D HA -0.247 4.399 4.640 0.010 0.000 0.190 86 D C 2.006 178.306 176.300 0.000 0.000 1.000 86 D CA 2.357 56.375 54.000 0.029 0.000 0.839 86 D CB -0.727 40.084 40.800 0.019 0.000 0.955 86 D HN 0.406 nan 8.370 nan 0.000 0.446 87 A N 0.620 123.434 122.820 -0.011 0.000 1.948 87 A HA -0.213 4.113 4.320 0.010 0.000 0.220 87 A C 1.695 179.272 177.584 -0.011 0.000 1.177 87 A CA 1.981 54.010 52.037 -0.013 0.000 0.636 87 A CB -0.388 18.603 19.000 -0.015 0.000 0.815 87 A HN 0.158 nan 8.150 nan 0.000 0.449 88 D N -0.563 119.836 120.400 -0.002 0.000 2.333 88 D HA 0.177 4.823 4.640 0.010 0.000 0.208 88 D C 2.144 178.471 176.300 0.046 0.000 0.984 88 D CA 0.929 54.942 54.000 0.021 0.000 0.873 88 D CB -0.199 40.617 40.800 0.027 0.000 0.935 88 D HN 0.431 nan 8.370 nan 0.000 0.521 89 A N 0.865 123.706 122.820 0.036 0.000 1.892 89 A HA -0.103 4.223 4.320 0.010 0.000 0.218 89 A C 1.395 178.909 177.584 -0.117 0.000 1.188 89 A CA 0.947 52.992 52.037 0.013 0.000 0.631 89 A CB -0.308 18.621 19.000 -0.118 0.000 0.822 89 A HN 0.103 nan 8.150 nan 0.000 0.447 90 V N -0.967 118.848 119.914 -0.164 0.000 2.539 90 V HA 0.629 4.755 4.120 0.010 0.000 0.292 90 V C 0.865 176.908 176.094 -0.085 0.000 1.045 90 V CA 0.228 62.407 62.300 -0.203 0.000 0.945 90 V CB 0.229 31.899 31.823 -0.256 0.000 0.993 90 V HN 1.333 nan 8.190 nan 0.000 0.464 91 G N 3.621 112.379 108.800 -0.071 0.000 2.418 91 G HA2 -0.065 3.901 3.960 0.010 0.000 0.206 91 G HA3 -0.065 3.901 3.960 0.010 0.000 0.206 91 G C -0.878 174.037 174.900 0.024 0.000 1.202 91 G CA -0.299 44.790 45.100 -0.019 0.000 1.061 91 G HN 0.942 nan 8.290 nan 0.000 0.563 92 V N 2.033 121.973 119.914 0.044 0.000 2.417 92 V HA 0.762 4.888 4.120 0.010 0.000 0.291 92 V C 0.927 177.081 176.094 0.100 0.000 1.024 92 V CA 0.685 63.037 62.300 0.087 0.000 0.861 92 V CB 0.854 32.725 31.823 0.081 0.000 0.985 92 V HN 1.545 nan 8.190 nan 0.000 0.436 93 T N 2.063 116.674 114.554 0.094 0.000 2.551 93 T HA 0.800 5.156 4.350 0.010 0.000 0.249 93 T C -0.671 174.015 174.700 -0.022 0.000 0.851 93 T CA -0.767 61.343 62.100 0.017 0.000 1.149 93 T CB 1.805 70.605 68.868 -0.114 0.000 1.456 93 T HN 0.318 nan 8.240 nan 0.000 0.514 94 V N 0.925 120.715 119.914 -0.206 0.000 2.777 94 V HA 0.595 4.721 4.120 0.010 0.000 0.306 94 V C -0.818 175.096 176.094 -0.300 0.000 1.112 94 V CA -0.787 61.365 62.300 -0.246 0.000 0.917 94 V CB 2.131 33.779 31.823 -0.291 0.000 1.018 94 V HN 0.897 nan 8.190 nan 0.000 0.426 95 V N 5.246 125.064 119.914 -0.160 0.000 2.713 95 V HA 0.648 4.774 4.120 0.010 0.000 0.307 95 V C -0.406 175.611 176.094 -0.129 0.000 1.052 95 V CA -0.763 61.452 62.300 -0.142 0.000 0.967 95 V CB 1.816 33.621 31.823 -0.030 0.000 1.019 95 V HN 0.638 nan 8.190 nan 0.000 0.459 96 L N 3.697 124.820 121.223 -0.167 0.000 2.410 96 L HA 0.612 4.958 4.340 0.010 0.000 0.270 96 L C -0.988 175.768 176.870 -0.190 0.000 0.983 96 L CA -0.454 54.291 54.840 -0.158 0.000 0.822 96 L CB 2.130 44.117 42.059 -0.119 0.000 1.285 96 L HN 0.479 nan 8.230 nan 0.000 0.409 97 I N 1.711 122.158 120.570 -0.204 0.000 2.353 97 I HA 0.441 4.617 4.170 0.010 0.000 0.293 97 I C 0.218 176.329 176.117 -0.010 0.000 0.992 97 I CA 0.156 61.389 61.300 -0.112 0.000 1.268 97 I CB 1.864 39.770 38.000 -0.156 0.000 1.387 97 I HN 0.495 nan 8.210 nan 0.000 0.478 98 T N 4.746 119.337 114.554 0.061 0.000 2.893 98 T HA 0.488 4.844 4.350 0.010 0.000 0.291 98 T C -1.514 173.109 174.700 -0.128 0.000 1.028 98 T CA -0.363 61.710 62.100 -0.044 0.000 0.995 98 T CB 1.528 70.365 68.868 -0.050 0.000 1.051 98 T HN 0.651 nan 8.240 nan 0.000 0.470 99 C N 2.365 121.383 119.300 -0.470 0.000 2.609 99 C HA 0.832 5.298 4.460 0.010 0.000 0.313 99 C C -0.321 174.239 174.990 -0.717 0.000 1.175 99 C CA -0.118 58.370 59.018 -0.884 0.000 1.434 99 C CB 1.114 27.892 27.740 -1.602 0.000 2.005 99 C HN 0.916 nan 8.230 nan 0.000 0.471 100 T N 3.830 118.174 114.554 -0.350 0.000 2.876 100 T HA 0.550 4.906 4.350 0.010 0.000 0.289 100 T C -1.864 172.922 174.700 0.144 0.000 1.014 100 T CA -0.133 61.932 62.100 -0.058 0.000 0.986 100 T CB 1.191 69.992 68.868 -0.112 0.000 1.021 100 T HN 0.571 nan 8.240 nan 0.000 0.458 101 Y N 3.411 123.710 120.300 -0.002 0.000 2.338 101 Y HA 0.493 5.049 4.550 0.009 0.000 0.333 101 Y C 0.677 176.473 175.900 -0.174 0.000 0.968 101 Y CA -1.225 56.801 58.100 -0.123 0.000 1.123 101 Y CB 0.858 39.107 38.460 -0.351 0.000 1.165 101 Y HN 0.784 nan 8.280 nan 0.000 0.452 102 R N 4.395 124.615 120.500 -0.466 0.000 3.416 102 R HA -0.206 4.140 4.340 0.010 0.000 0.263 102 R C 0.746 176.911 176.300 -0.225 0.000 1.053 102 R CA 1.121 56.978 56.100 -0.404 0.000 0.705 102 R CB -1.619 28.370 30.300 -0.518 0.000 1.124 102 R HN 1.641 nan 8.270 nan 0.000 0.444 103 G N -0.170 108.532 108.800 -0.164 0.000 2.179 103 G HA2 -0.347 3.619 3.960 0.010 0.000 0.257 103 G HA3 -0.347 3.619 3.960 0.010 0.000 0.257 103 G C -0.195 174.632 174.900 -0.121 0.000 1.010 103 G CA 0.843 45.868 45.100 -0.125 0.000 0.736 103 G HN 0.579 nan 8.290 nan 0.000 0.513 104 Q N -0.289 119.440 119.800 -0.118 0.000 2.327 104 Q HA 0.443 4.789 4.340 0.010 0.000 0.270 104 Q C -0.151 175.803 176.000 -0.077 0.000 1.022 104 Q CA -0.648 55.081 55.803 -0.123 0.000 0.773 104 Q CB 1.934 30.576 28.738 -0.160 0.000 1.251 104 Q HN 0.483 nan 8.270 nan 0.000 0.457 105 E N 2.880 123.003 120.200 -0.128 0.000 2.406 105 E HA -0.018 4.338 4.350 0.010 0.000 0.258 105 E C -0.426 176.172 176.600 -0.003 0.000 1.043 105 E CA 0.082 56.397 56.400 -0.142 0.000 0.929 105 E CB 0.367 29.929 29.700 -0.230 0.000 0.969 105 E HN 0.667 nan 8.360 nan 0.000 0.462 106 F N 4.331 124.281 119.950 -0.001 0.000 2.727 106 F HA 0.419 4.952 4.527 0.010 0.000 0.302 106 F C 0.071 176.031 175.800 0.267 0.000 1.107 106 F CA -0.639 57.448 58.000 0.145 0.000 1.277 106 F CB 0.519 39.560 39.000 0.069 0.000 1.079 106 F HN 0.259 nan 8.300 nan 0.000 0.594 107 I N 1.029 121.418 120.570 -0.301 0.000 2.827 107 I HA 0.474 4.650 4.170 0.010 0.000 0.298 107 I C -1.402 174.649 176.117 -0.109 0.000 1.235 107 I CA -1.171 60.040 61.300 -0.148 0.000 1.021 107 I CB 2.281 40.155 38.000 -0.210 0.000 1.259 107 I HN 0.104 nan 8.210 nan 0.000 0.427 108 R N 6.492 126.981 120.500 -0.018 0.000 2.502 108 R HA 0.610 4.956 4.340 0.010 0.000 0.298 108 R C -2.186 174.066 176.300 -0.079 0.000 1.018 108 R CA -0.505 55.587 56.100 -0.013 0.000 0.899 108 R CB 1.875 32.243 30.300 0.113 0.000 1.181 108 R HN 0.451 nan 8.270 nan 0.000 0.444 109 V N 3.695 123.547 119.914 -0.103 0.000 2.350 109 V HA 0.615 4.741 4.120 0.010 0.000 0.276 109 V C 0.490 176.429 176.094 -0.258 0.000 1.028 109 V CA -0.511 61.681 62.300 -0.181 0.000 0.860 109 V CB 1.436 33.176 31.823 -0.138 0.000 0.990 109 V HN 0.887 nan 8.190 nan 0.000 0.453 110 G N 3.575 112.162 108.800 -0.356 0.000 2.482 110 G HA2 0.711 4.677 3.960 0.010 0.000 0.317 110 G HA3 0.711 4.677 3.960 0.010 0.000 0.317 110 G C -1.826 172.771 174.900 -0.504 0.000 1.241 110 G CA -0.437 44.458 45.100 -0.341 0.000 0.967 110 G HN 0.461 nan 8.290 nan 0.000 0.482 111 Y N -0.308 119.877 120.300 -0.191 0.000 2.477 111 Y HA 0.446 5.003 4.550 0.011 0.000 0.347 111 Y C -0.423 175.342 175.900 -0.225 0.000 0.981 111 Y CA -0.811 57.221 58.100 -0.113 0.000 1.033 111 Y CB 1.946 40.439 38.460 0.055 0.000 1.245 111 Y HN 0.540 nan 8.280 nan 0.000 0.455 112 Y N 1.084 121.491 120.300 0.177 0.000 2.397 112 Y HA 0.452 5.008 4.550 0.010 0.000 0.335 112 Y C -0.095 175.889 175.900 0.140 0.000 1.213 112 Y CA -0.309 57.857 58.100 0.111 0.000 1.391 112 Y CB 0.680 39.182 38.460 0.071 0.000 1.293 112 Y HN 0.194 nan 8.280 nan 0.000 0.557 113 V N 3.157 123.215 119.914 0.240 0.000 2.569 113 V HA 0.220 4.346 4.120 0.010 0.000 0.301 113 V C -0.704 175.488 176.094 0.163 0.000 1.044 113 V CA -1.353 61.063 62.300 0.193 0.000 0.874 113 V CB 1.617 33.564 31.823 0.206 0.000 1.002 113 V HN 0.816 nan 8.190 nan 0.000 0.424 114 N N 4.291 123.066 118.700 0.125 0.000 2.444 114 N HA 0.310 5.056 4.740 0.010 0.000 0.262 114 N C -0.980 174.564 175.510 0.058 0.000 0.974 114 N CA -0.541 52.557 53.050 0.080 0.000 0.933 114 N CB 0.859 39.378 38.487 0.053 0.000 1.137 114 N HN 0.703 nan 8.380 nan 0.000 0.498 115 N N 3.021 121.747 118.700 0.044 0.000 2.426 115 N HA 0.192 4.938 4.740 0.010 0.000 0.257 115 N C -1.006 174.420 175.510 -0.141 0.000 1.002 115 N CA -0.003 53.040 53.050 -0.013 0.000 0.942 115 N CB 1.734 40.238 38.487 0.028 0.000 1.112 115 N HN 0.611 nan 8.380 nan 0.000 0.499 116 E N 1.332 121.442 120.200 -0.150 0.000 2.312 116 E HA 0.290 4.646 4.350 0.010 0.000 0.267 116 E C -0.737 175.735 176.600 -0.213 0.000 0.894 116 E CA -0.667 55.628 56.400 -0.176 0.000 0.773 116 E CB 1.883 31.550 29.700 -0.055 0.000 1.241 116 E HN 0.395 nan 8.360 nan 0.000 0.432 117 Y N 0.365 120.630 120.300 -0.058 0.000 2.379 117 Y HA -0.002 4.554 4.550 0.010 0.000 0.337 117 Y C 1.763 177.643 175.900 -0.035 0.000 1.238 117 Y CA 0.173 58.239 58.100 -0.058 0.000 1.405 117 Y CB 0.866 39.286 38.460 -0.067 0.000 1.310 117 Y HN 0.528 nan 8.280 nan 0.000 0.569 118 T N -0.314 114.329 114.554 0.148 0.000 2.983 118 T HA -0.006 4.350 4.350 0.010 0.000 0.250 118 T C 0.000 174.734 174.700 0.056 0.000 1.037 118 T CA 0.285 62.429 62.100 0.073 0.000 1.142 118 T CB -0.084 68.814 68.868 0.051 0.000 0.876 118 T HN 0.532 nan 8.240 nan 0.000 0.455 119 E N 2.220 122.449 120.200 0.049 0.000 2.316 119 E HA 0.169 4.525 4.350 0.010 0.000 0.275 119 E C 1.010 177.612 176.600 0.002 0.000 1.029 119 E CA -0.122 56.285 56.400 0.011 0.000 0.871 119 E CB 0.910 30.601 29.700 -0.015 0.000 1.022 119 E HN 0.322 nan 8.360 nan 0.000 0.418 120 T N 0.513 115.066 114.554 -0.002 0.000 2.929 120 T HA -0.159 4.197 4.350 0.010 0.000 0.271 120 T C 1.135 175.821 174.700 -0.023 0.000 1.085 120 T CA 0.898 62.996 62.100 -0.004 0.000 1.125 120 T CB -0.084 68.782 68.868 -0.002 0.000 0.874 120 T HN 0.327 nan 8.240 nan 0.000 0.494 121 E N 1.807 121.982 120.200 -0.042 0.000 2.047 121 E HA 0.052 4.408 4.350 0.010 0.000 0.191 121 E C 2.136 178.672 176.600 -0.107 0.000 0.987 121 E CA 0.816 57.177 56.400 -0.065 0.000 0.799 121 E CB -0.680 28.978 29.700 -0.069 0.000 0.752 121 E HN 0.419 nan 8.360 nan 0.000 0.449 122 L N 0.431 121.558 121.223 -0.160 0.000 2.141 122 L HA -0.094 4.252 4.340 0.010 0.000 0.209 122 L C 2.410 179.179 176.870 -0.168 0.000 1.094 122 L CA 1.082 55.719 54.840 -0.338 0.000 0.763 122 L CB -0.347 41.378 42.059 -0.557 0.000 0.908 122 L HN 0.093 nan 8.230 nan 0.000 0.437 123 R N -0.064 120.433 120.500 -0.004 0.000 2.075 123 R HA -0.196 4.150 4.340 0.010 0.000 0.232 123 R C 2.156 178.473 176.300 0.029 0.000 1.126 123 R CA 1.538 57.683 56.100 0.075 0.000 0.963 123 R CB -0.152 30.183 30.300 0.059 0.000 0.858 123 R HN 0.292 nan 8.270 nan 0.000 0.435 124 E N 1.035 121.229 120.200 -0.010 0.000 2.030 124 E HA -0.034 4.322 4.350 0.010 0.000 0.189 124 E C 0.010 176.596 176.600 -0.025 0.000 0.974 124 E CA 0.837 57.229 56.400 -0.014 0.000 0.807 124 E CB 0.248 29.937 29.700 -0.019 0.000 0.771 124 E HN 0.132 nan 8.360 nan 0.000 0.451 125 N N 2.791 121.460 118.700 -0.052 0.000 3.091 125 N HA 0.215 4.961 4.740 0.010 0.000 0.255 125 N C -2.545 172.905 175.510 -0.100 0.000 1.204 125 N CA -1.198 51.816 53.050 -0.062 0.000 0.990 125 N CB 1.079 39.528 38.487 -0.064 0.000 1.260 125 N HN 0.230 nan 8.380 nan 0.000 0.502 126 P HA 0.197 nan 4.420 nan 0.000 0.276 126 P C -2.241 175.002 177.300 -0.094 0.000 1.235 126 P CA -0.818 62.227 63.100 -0.092 0.000 0.772 126 P CB 0.276 32.023 31.700 0.078 0.000 0.871 127 P HA -0.031 nan 4.420 nan 0.000 0.269 127 P C 1.162 178.439 177.300 -0.038 0.000 1.217 127 P CA -0.134 62.902 63.100 -0.107 0.000 0.783 127 P CB 0.587 32.203 31.700 -0.141 0.000 0.898 128 V N -0.033 119.864 119.914 -0.027 0.000 2.358 128 V HA -0.099 4.027 4.120 0.010 0.000 0.246 128 V C 1.368 177.462 176.094 0.000 0.000 1.047 128 V CA 1.620 63.914 62.300 -0.010 0.000 1.035 128 V CB -0.743 31.076 31.823 -0.007 0.000 0.658 128 V HN 0.514 nan 8.190 nan 0.000 0.452 129 K N 0.918 121.319 120.400 0.003 0.000 2.240 129 K HA 0.351 4.677 4.320 0.010 0.000 0.271 129 K C -2.641 173.962 176.600 0.005 0.000 1.018 129 K CA -2.244 54.055 56.287 0.020 0.000 0.874 129 K CB 1.525 34.048 32.500 0.038 0.000 1.098 129 K HN 0.148 nan 8.250 nan 0.000 0.458 130 P HA -0.044 nan 4.420 nan 0.000 0.264 130 P C -0.601 176.604 177.300 -0.159 0.000 1.193 130 P CA 0.080 63.076 63.100 -0.173 0.000 0.763 130 P CB 0.432 31.802 31.700 -0.549 0.000 0.810 131 D N 2.958 123.332 120.400 -0.042 0.000 2.479 131 D HA 0.117 4.763 4.640 0.010 0.000 0.218 131 D C 0.452 176.728 176.300 -0.040 0.000 1.131 131 D CA -0.350 53.670 54.000 0.034 0.000 0.916 131 D CB -0.117 40.711 40.800 0.046 0.000 1.022 131 D HN 0.169 nan 8.370 nan 0.000 0.515 132 F N 1.250 121.121 119.950 -0.133 0.000 2.293 132 F HA -0.158 4.375 4.527 0.010 0.000 0.300 132 F C 2.688 178.307 175.800 -0.302 0.000 1.086 132 F CA 0.892 58.624 58.000 -0.445 0.000 1.375 132 F CB -0.077 38.492 39.000 -0.717 0.000 1.045 132 F HN 0.368 nan 8.300 nan 0.000 0.516 133 S N -0.582 115.230 115.700 0.187 0.000 2.547 133 S HA -0.110 4.366 4.470 0.010 0.000 0.235 133 S C 1.402 176.094 174.600 0.152 0.000 0.980 133 S CA 0.753 59.118 58.200 0.276 0.000 0.941 133 S CB -0.320 63.068 63.200 0.315 0.000 0.763 133 S HN 0.352 nan 8.310 nan 0.000 0.532 134 K N 0.079 120.543 120.400 0.108 0.000 2.413 134 K HA 0.455 4.781 4.320 0.010 0.000 0.204 134 K C -0.486 176.193 176.600 0.131 0.000 1.041 134 K CA -0.132 56.233 56.287 0.131 0.000 1.082 134 K CB 0.571 33.158 32.500 0.144 0.000 0.871 134 K HN 0.328 nan 8.250 nan 0.000 0.535 135 L N 1.552 122.759 121.223 -0.027 0.000 2.312 135 L HA 0.293 4.639 4.340 0.010 0.000 0.281 135 L C -0.153 176.701 176.870 -0.025 0.000 1.070 135 L CA -0.432 54.306 54.840 -0.168 0.000 0.805 135 L CB 1.407 43.223 42.059 -0.405 0.000 1.174 135 L HN 0.131 nan 8.230 nan 0.000 0.434 136 Q N 4.069 123.850 119.800 -0.031 0.000 2.271 136 Q HA 0.315 4.661 4.340 0.010 0.000 0.258 136 Q C -0.757 175.248 176.000 0.007 0.000 0.936 136 Q CA -0.756 55.047 55.803 0.001 0.000 0.909 136 Q CB 1.642 30.379 28.738 -0.003 0.000 1.253 136 Q HN 0.468 nan 8.270 nan 0.000 0.440 137 R N 3.964 124.466 120.500 0.003 0.000 2.229 137 R HA 0.286 4.632 4.340 0.010 0.000 0.328 137 R C -1.144 175.140 176.300 -0.026 0.000 1.009 137 R CA -0.259 55.842 56.100 0.000 0.000 0.864 137 R CB 0.576 30.825 30.300 -0.086 0.000 1.085 137 R HN 0.628 nan 8.270 nan 0.000 0.453 138 N N 6.648 125.354 118.700 0.010 0.000 2.564 138 N HA 0.231 4.977 4.740 0.010 0.000 0.248 138 N C -0.622 174.915 175.510 0.045 0.000 0.986 138 N CA -0.365 52.691 53.050 0.010 0.000 0.921 138 N CB 1.656 40.154 38.487 0.017 0.000 1.136 138 N HN 0.499 nan 8.380 nan 0.000 0.509 139 I N 2.200 122.784 120.570 0.024 0.000 2.396 139 I HA 0.068 4.244 4.170 0.010 0.000 0.289 139 I C 0.338 176.502 176.117 0.078 0.000 1.056 139 I CA -0.654 60.684 61.300 0.064 0.000 1.365 139 I CB 0.693 38.686 38.000 -0.013 0.000 1.407 139 I HN 0.171 nan 8.210 nan 0.000 0.509 140 L N 7.136 128.462 121.223 0.173 0.000 2.451 140 L HA 0.078 4.424 4.340 0.010 0.000 0.272 140 L C 1.455 178.496 176.870 0.285 0.000 1.258 140 L CA 0.587 55.547 54.840 0.200 0.000 1.132 140 L CB 0.022 42.222 42.059 0.234 0.000 1.361 140 L HN 0.741 nan 8.230 nan 0.000 0.438 141 A N 0.895 123.816 122.820 0.168 0.000 2.066 141 A HA -0.061 4.265 4.320 0.010 0.000 0.218 141 A C 2.100 179.851 177.584 0.279 0.000 1.157 141 A CA 1.232 53.383 52.037 0.191 0.000 0.670 141 A CB -0.127 18.897 19.000 0.039 0.000 0.804 141 A HN 0.600 nan 8.150 nan 0.000 0.453 142 S N -0.006 115.808 115.700 0.190 0.000 2.603 142 S HA 0.025 4.501 4.470 0.010 0.000 0.220 142 S C 0.309 174.993 174.600 0.139 0.000 0.967 142 S CA 0.433 58.719 58.200 0.143 0.000 0.920 142 S CB -0.238 63.019 63.200 0.095 0.000 0.773 142 S HN 0.682 nan 8.310 nan 0.000 0.529 143 N N 1.600 120.410 118.700 0.183 0.000 2.642 143 N HA 0.227 4.973 4.740 0.010 0.000 0.308 143 N C -2.974 172.573 175.510 0.061 0.000 1.914 143 N CA -1.099 52.029 53.050 0.130 0.000 0.893 143 N CB 1.067 39.643 38.487 0.148 0.000 1.322 143 N HN 0.228 nan 8.380 nan 0.000 0.490 144 P HA 0.133 nan 4.420 nan 0.000 0.269 144 P C -0.543 176.626 177.300 -0.218 0.000 1.215 144 P CA -0.153 62.722 63.100 -0.375 0.000 0.780 144 P CB 1.016 32.515 31.700 -0.335 0.000 0.898 145 R N 1.219 121.549 120.500 -0.283 0.000 2.371 145 R HA 0.400 4.746 4.340 0.010 0.000 0.312 145 R C -0.931 175.255 176.300 -0.190 0.000 0.980 145 R CA -0.594 55.404 56.100 -0.171 0.000 0.867 145 R CB 0.913 31.134 30.300 -0.132 0.000 1.163 145 R HN 0.203 nan 8.270 nan 0.000 0.492 146 V N 3.036 122.864 119.914 -0.143 0.000 2.364 146 V HA 0.406 4.532 4.120 0.010 0.000 0.272 146 V C 0.035 176.049 176.094 -0.134 0.000 1.036 146 V CA -0.446 61.780 62.300 -0.123 0.000 0.880 146 V CB 1.559 33.337 31.823 -0.075 0.000 0.991 146 V HN 0.654 nan 8.190 nan 0.000 0.460 147 T N 6.264 120.712 114.554 -0.177 0.000 2.792 147 T HA 0.538 4.894 4.350 0.010 0.000 0.280 147 T C -0.066 174.385 174.700 -0.414 0.000 0.990 147 T CA -0.575 61.334 62.100 -0.318 0.000 0.960 147 T CB 1.056 69.685 68.868 -0.398 0.000 0.939 147 T HN 0.582 nan 8.240 nan 0.000 0.439 148 R N 1.831 122.095 120.500 -0.393 0.000 2.598 148 R HA 0.692 5.038 4.340 0.010 0.000 0.279 148 R C -1.126 174.918 176.300 -0.428 0.000 0.984 148 R CA -0.648 55.314 56.100 -0.231 0.000 0.999 148 R CB 1.311 31.617 30.300 0.010 0.000 1.114 148 R HN 0.478 nan 8.270 nan 0.000 0.493 149 F N 0.074 120.125 119.950 0.168 0.000 2.547 149 F HA 0.238 4.770 4.527 0.007 0.000 0.316 149 F C 0.153 176.092 175.800 0.232 0.000 1.121 149 F CA -1.010 57.081 58.000 0.152 0.000 0.911 149 F CB 1.507 40.556 39.000 0.081 0.000 1.179 149 F HN 0.415 nan 8.300 nan 0.000 0.443 150 H N 2.693 121.924 119.070 0.268 0.000 2.803 150 H HA 0.529 5.091 4.556 0.008 0.000 0.330 150 H C -0.827 174.590 175.328 0.147 0.000 1.057 150 H CA 0.526 56.706 56.048 0.219 0.000 1.458 150 H CB 0.635 30.491 29.762 0.157 0.000 1.470 150 H HN 0.499 nan 8.280 nan 0.000 0.560 151 I N 2.437 122.932 120.570 -0.125 0.000 3.174 151 I HA 0.162 4.338 4.170 0.010 0.000 0.313 151 I C -0.353 175.521 176.117 -0.405 0.000 1.155 151 I CA -0.705 60.427 61.300 -0.280 0.000 0.977 151 I CB 1.833 39.546 38.000 -0.478 0.000 1.248 151 I HN 0.642 nan 8.210 nan 0.000 0.453 152 N N 2.862 121.369 118.700 -0.322 0.000 2.415 152 N HA 0.048 4.794 4.740 0.010 0.000 0.246 152 N C -0.388 174.967 175.510 -0.259 0.000 1.078 152 N CA -0.007 52.919 53.050 -0.207 0.000 0.942 152 N CB 0.532 38.961 38.487 -0.097 0.000 1.140 152 N HN 0.551 nan 8.380 nan 0.000 0.501 153 W N 2.228 123.493 121.300 -0.057 0.000 3.139 153 W HA 0.107 4.769 4.660 0.004 0.000 0.260 153 W C 1.375 177.926 176.519 0.053 0.000 1.312 153 W CA -0.475 56.846 57.345 -0.040 0.000 1.606 153 W CB -0.026 29.303 29.460 -0.218 0.000 1.118 153 W HN 0.568 nan 8.180 nan 0.000 0.675 154 E N 0.000 120.312 120.200 0.186 0.000 2.725 154 E HA 0.000 4.356 4.350 0.010 0.000 0.291 154 E CA 0.000 56.475 56.400 0.124 0.000 0.976 154 E CB 0.000 29.738 29.700 0.063 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440