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 3fki_1_G DATA FIRST_RESID 1 DATA SEQUENCE MFFIKDLSLN ITLHPSFFGP RMKQYLKTKL LEEVEGSCTG KFGYILCVLD DATA SEQUENCE YDNIDIQRGR ILPTDGSAEF NVKYRAVVFK PFKGEVVDGT VVSCSQHGFE DATA SEQUENCE VQVGPMKVFV TKHLMPQDLT FNAGSNPPSY QSSEDVITIK SRIRVKIEGC DATA SEQUENCE ISQVSSIHAI GSIKEDYLGA I 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 0.000 176.514 176.300 0.356 0.000 1.140 1 M CA 0.000 55.446 55.300 0.243 0.000 0.988 1 M CB 0.000 32.785 32.600 0.309 0.000 1.302 2 F N 1.273 121.203 119.950 -0.033 0.000 2.377 2 F HA 0.620 5.147 4.527 0.000 0.000 0.328 2 F C -0.561 175.132 175.800 -0.177 0.000 1.094 2 F CA -0.162 57.892 58.000 0.090 0.000 1.093 2 F CB 0.978 40.002 39.000 0.041 0.000 1.214 2 F HN -0.017 nan 8.300 nan 0.000 0.518 3 F N 2.166 122.273 119.950 0.261 0.000 2.563 3 F HA 0.571 5.098 4.527 0.000 0.000 0.316 3 F C -0.467 175.425 175.800 0.154 0.000 1.076 3 F CA -0.854 57.251 58.000 0.176 0.000 0.921 3 F CB 1.640 40.717 39.000 0.129 0.000 1.209 3 F HN 0.071 nan 8.300 nan 0.000 0.462 4 I N 3.337 124.083 120.570 0.293 0.000 2.354 4 I HA 0.378 4.548 4.170 0.000 0.000 0.286 4 I C -0.483 175.744 176.117 0.185 0.000 1.007 4 I CA -0.475 60.947 61.300 0.203 0.000 1.167 4 I CB 1.378 39.461 38.000 0.137 0.000 1.320 4 I HN 0.464 nan 8.210 nan 0.000 0.458 5 K N 4.863 125.352 120.400 0.148 0.000 2.435 5 K HA 0.394 4.714 4.320 0.000 0.000 0.251 5 K C -1.431 175.180 176.600 0.018 0.000 0.954 5 K CA -0.806 55.545 56.287 0.106 0.000 0.820 5 K CB 2.241 34.821 32.500 0.134 0.000 1.292 5 K HN 0.438 nan 8.250 nan 0.000 0.436 6 D N 4.428 124.829 120.400 0.002 0.000 2.249 6 D HA 0.349 4.989 4.640 0.000 0.000 0.246 6 D C 0.001 176.238 176.300 -0.105 0.000 1.114 6 D CA -0.158 53.793 54.000 -0.082 0.000 0.854 6 D CB 1.005 41.785 40.800 -0.032 0.000 1.132 6 D HN 0.428 nan 8.370 nan 0.000 0.461 7 L N -1.467 119.562 121.223 -0.323 0.000 2.502 7 L HA 0.786 5.126 4.340 0.000 0.000 0.253 7 L C -0.828 175.842 176.870 -0.332 0.000 1.070 7 L CA -0.799 53.854 54.840 -0.311 0.000 0.871 7 L CB 2.124 43.949 42.059 -0.390 0.000 1.487 7 L HN 0.082 nan 8.230 nan 0.000 0.408 8 S N 0.573 116.204 115.700 -0.116 0.000 2.627 8 S HA 0.901 5.371 4.470 0.000 0.000 0.283 8 S C -1.435 173.229 174.600 0.107 0.000 1.127 8 S CA -0.607 57.639 58.200 0.076 0.000 0.863 8 S CB 2.161 65.389 63.200 0.046 0.000 1.121 8 S HN 0.688 nan 8.310 nan 0.000 0.479 9 L N 1.968 123.272 121.223 0.135 0.000 2.455 9 L HA 0.531 4.871 4.340 0.000 0.000 0.264 9 L C -1.591 175.310 176.870 0.053 0.000 0.968 9 L CA -0.304 54.573 54.840 0.062 0.000 0.827 9 L CB 1.878 43.959 42.059 0.036 0.000 1.317 9 L HN 0.617 nan 8.230 nan 0.000 0.407 10 N N 6.142 124.864 118.700 0.036 0.000 2.426 10 N HA 0.486 5.226 4.740 0.000 0.000 0.257 10 N C -1.135 174.405 175.510 0.050 0.000 1.002 10 N CA -0.190 52.890 53.050 0.049 0.000 0.942 10 N CB 1.557 40.064 38.487 0.033 0.000 1.112 10 N HN 0.474 nan 8.380 nan 0.000 0.499 11 I N 1.348 121.970 120.570 0.086 0.000 2.378 11 I HA 0.197 4.367 4.170 0.000 0.000 0.291 11 I C 0.243 176.435 176.117 0.124 0.000 0.992 11 I CA -0.609 60.742 61.300 0.085 0.000 1.154 11 I CB 1.648 39.687 38.000 0.065 0.000 1.315 11 I HN 0.178 nan 8.210 nan 0.000 0.448 12 T N 7.291 121.904 114.554 0.099 0.000 2.743 12 T HA 0.503 4.853 4.350 0.000 0.000 0.293 12 T C -0.352 174.435 174.700 0.146 0.000 0.945 12 T CA -0.290 61.876 62.100 0.108 0.000 1.030 12 T CB 0.769 69.686 68.868 0.081 0.000 0.912 12 T HN 0.337 nan 8.240 nan 0.000 0.483 13 L N 3.562 124.882 121.223 0.162 0.000 2.349 13 L HA 0.378 4.718 4.340 0.000 0.000 0.278 13 L C 0.153 177.114 176.870 0.151 0.000 0.996 13 L CA -0.979 53.969 54.840 0.180 0.000 0.825 13 L CB 1.282 43.425 42.059 0.140 0.000 1.243 13 L HN 0.683 nan 8.230 nan 0.000 0.412 14 H N 5.820 124.965 119.070 0.125 0.000 2.897 14 H HA 0.073 4.629 4.556 -0.000 0.000 0.347 14 H C -1.854 173.484 175.328 0.018 0.000 1.068 14 H CA -0.844 55.242 56.048 0.062 0.000 1.426 14 H CB 1.736 31.503 29.762 0.009 0.000 1.410 14 H HN 0.433 nan 8.280 nan 0.000 0.597 15 P HA -0.206 nan 4.420 nan 0.000 0.217 15 P C 1.696 179.157 177.300 0.269 0.000 1.148 15 P CA 1.568 64.855 63.100 0.310 0.000 0.834 15 P CB 0.133 31.856 31.700 0.038 0.000 0.783 16 S N -1.564 114.244 115.700 0.179 0.000 2.387 16 S HA -0.143 4.327 4.470 0.000 0.000 0.230 16 S C 0.950 175.309 174.600 -0.402 0.000 1.035 16 S CA 1.071 59.131 58.200 -0.234 0.000 1.014 16 S CB -0.883 61.918 63.200 -0.664 0.000 0.836 16 S HN 0.102 nan 8.310 nan 0.000 0.466 17 F N 0.284 120.220 119.950 -0.024 0.000 2.986 17 F HA 0.395 4.923 4.527 0.000 0.000 0.297 17 F C 0.083 175.778 175.800 -0.175 0.000 1.210 17 F CA -0.554 57.341 58.000 -0.176 0.000 1.346 17 F CB -0.148 38.601 39.000 -0.419 0.000 1.007 17 F HN 0.078 nan 8.300 nan 0.000 0.512 18 F N 0.898 120.907 119.950 0.097 0.000 2.757 18 F HA 0.282 4.809 4.527 -0.000 0.000 0.292 18 F C 1.586 177.424 175.800 0.064 0.000 1.204 18 F CA -0.588 57.465 58.000 0.088 0.000 1.417 18 F CB -0.492 38.546 39.000 0.063 0.000 1.001 18 F HN 0.116 nan 8.300 nan 0.000 0.508 19 G N 0.977 109.886 108.800 0.181 0.000 2.588 19 G HA2 0.106 4.066 3.960 0.000 0.000 0.278 19 G HA3 0.106 4.066 3.960 0.000 0.000 0.278 19 G C -1.128 173.837 174.900 0.108 0.000 1.307 19 G CA -0.727 44.449 45.100 0.127 0.000 1.016 19 G HN 0.073 nan 8.290 nan 0.000 0.503 20 P HA -0.054 nan 4.420 nan 0.000 0.216 20 P C 0.691 178.023 177.300 0.055 0.000 1.150 20 P CA 0.904 64.043 63.100 0.064 0.000 0.837 20 P CB 0.336 32.066 31.700 0.049 0.000 0.786 21 R N 0.307 120.836 120.500 0.049 0.000 3.057 21 R HA 0.273 4.613 4.340 0.000 0.000 0.291 21 R C 1.446 177.766 176.300 0.033 0.000 1.394 21 R CA -0.197 55.924 56.100 0.036 0.000 1.630 21 R CB -0.256 30.064 30.300 0.034 0.000 1.268 21 R HN 0.366 nan 8.270 nan 0.000 0.621 22 M N -1.534 118.080 119.600 0.024 0.000 2.419 22 M HA 0.051 4.531 4.480 0.000 0.000 0.264 22 M C 1.734 178.002 176.300 -0.054 0.000 1.082 22 M CA 1.291 56.588 55.300 -0.005 0.000 1.119 22 M CB -0.087 32.486 32.600 -0.044 0.000 1.398 22 M HN -0.046 nan 8.290 nan 0.000 0.453 23 K N 0.742 121.104 120.400 -0.063 0.000 2.152 23 K HA -0.224 4.097 4.320 0.000 0.000 0.206 23 K C 2.130 178.688 176.600 -0.069 0.000 1.048 23 K CA 1.874 58.103 56.287 -0.098 0.000 0.933 23 K CB 0.013 32.475 32.500 -0.064 0.000 0.721 23 K HN 0.390 nan 8.250 nan 0.000 0.447 24 Q N -0.670 119.124 119.800 -0.010 0.000 2.049 24 Q HA -0.153 4.187 4.340 0.000 0.000 0.198 24 Q C 1.735 177.742 176.000 0.012 0.000 0.971 24 Q CA 1.642 57.458 55.803 0.022 0.000 0.833 24 Q CB -0.317 28.448 28.738 0.046 0.000 0.896 24 Q HN 0.427 nan 8.270 nan 0.000 0.434 25 Y N -0.147 120.082 120.300 -0.118 0.000 2.293 25 Y HA -0.115 4.435 4.550 0.000 0.000 0.291 25 Y C 1.601 177.396 175.900 -0.174 0.000 1.137 25 Y CA 1.141 59.142 58.100 -0.166 0.000 1.202 25 Y CB 0.030 38.355 38.460 -0.224 0.000 0.990 25 Y HN 0.108 nan 8.280 nan 0.000 0.537 26 L N -0.062 121.084 121.223 -0.129 0.000 2.046 26 L HA -0.260 4.080 4.340 0.000 0.000 0.208 26 L C 2.295 179.019 176.870 -0.242 0.000 1.077 26 L CA 1.764 56.468 54.840 -0.227 0.000 0.747 26 L CB -0.356 41.519 42.059 -0.307 0.000 0.896 26 L HN 0.112 nan 8.230 nan 0.000 0.432 27 K N -1.187 119.097 120.400 -0.195 0.000 2.155 27 K HA -0.072 4.248 4.320 0.000 0.000 0.203 27 K C 2.001 178.524 176.600 -0.127 0.000 1.052 27 K CA 1.477 57.670 56.287 -0.157 0.000 0.948 27 K CB -0.101 32.332 32.500 -0.112 0.000 0.728 27 K HN 0.286 nan 8.250 nan 0.000 0.448 28 T N 1.169 115.611 114.554 -0.185 0.000 2.701 28 T HA -0.123 4.227 4.350 0.000 0.000 0.263 28 T C 1.788 176.294 174.700 -0.323 0.000 1.040 28 T CA 1.124 63.086 62.100 -0.230 0.000 1.147 28 T CB -0.025 68.680 68.868 -0.272 0.000 0.865 28 T HN 0.177 nan 8.240 nan 0.000 0.426 29 K N 0.387 120.491 120.400 -0.494 0.000 2.288 29 K HA 0.041 4.361 4.320 0.000 0.000 0.201 29 K C 2.157 178.597 176.600 -0.267 0.000 1.048 29 K CA 0.417 56.444 56.287 -0.432 0.000 0.956 29 K CB -0.193 31.978 32.500 -0.548 0.000 0.746 29 K HN 0.130 nan 8.250 nan 0.000 0.461 30 L N 1.180 122.250 121.223 -0.255 0.000 1.994 30 L HA -0.159 4.181 4.340 0.000 0.000 0.208 30 L C 1.818 178.557 176.870 -0.217 0.000 1.071 30 L CA 1.608 56.302 54.840 -0.244 0.000 0.745 30 L CB -0.266 41.617 42.059 -0.292 0.000 0.892 30 L HN 0.157 nan 8.230 nan 0.000 0.431 31 L N -0.857 120.260 121.223 -0.176 0.000 2.141 31 L HA -0.188 4.152 4.340 0.000 0.000 0.209 31 L C 2.445 179.252 176.870 -0.104 0.000 1.094 31 L CA 1.247 56.015 54.840 -0.119 0.000 0.763 31 L CB -0.606 41.409 42.059 -0.073 0.000 0.908 31 L HN 0.342 nan 8.230 nan 0.000 0.437 32 E N -0.171 119.954 120.200 -0.126 0.000 2.150 32 E HA -0.196 4.154 4.350 0.000 0.000 0.193 32 E C 1.919 178.468 176.600 -0.085 0.000 0.985 32 E CA 1.011 57.348 56.400 -0.105 0.000 0.814 32 E CB 0.118 29.739 29.700 -0.131 0.000 0.752 32 E HN 0.548 nan 8.360 nan 0.000 0.466 33 E N -0.306 119.835 120.200 -0.097 0.000 2.201 33 E HA -0.018 4.332 4.350 0.000 0.000 0.193 33 E C 2.039 178.600 176.600 -0.066 0.000 0.957 33 E CA 0.200 56.554 56.400 -0.076 0.000 0.858 33 E CB 0.569 30.221 29.700 -0.079 0.000 0.816 33 E HN 0.012 nan 8.360 nan 0.000 0.475 34 V N 1.599 121.464 119.914 -0.081 0.000 2.331 34 V HA -0.101 4.019 4.120 0.000 0.000 0.242 34 V C 0.762 176.850 176.094 -0.011 0.000 1.034 34 V CA 1.044 63.312 62.300 -0.053 0.000 1.027 34 V CB -0.107 31.648 31.823 -0.113 0.000 0.667 34 V HN 0.150 nan 8.190 nan 0.000 0.457 35 E N 0.365 120.555 120.200 -0.016 0.000 2.238 35 E HA 0.341 4.691 4.350 0.000 0.000 0.264 35 E C 0.961 177.574 176.600 0.023 0.000 1.136 35 E CA 0.754 57.166 56.400 0.019 0.000 0.929 35 E CB 0.151 29.858 29.700 0.011 0.000 1.010 35 E HN 0.558 nan 8.360 nan 0.000 0.440 36 G N 2.927 111.756 108.800 0.049 0.000 2.192 36 G HA2 -0.276 3.684 3.960 0.000 0.000 0.193 36 G HA3 -0.276 3.684 3.960 0.000 0.000 0.193 36 G C 0.386 175.292 174.900 0.010 0.000 0.999 36 G CA 0.068 45.199 45.100 0.052 0.000 0.659 36 G HN 0.601 nan 8.290 nan 0.000 0.503 37 S N -1.064 114.629 115.700 -0.013 0.000 2.593 37 S HA 0.591 5.061 4.470 0.000 0.000 0.269 37 S C 0.176 174.699 174.600 -0.128 0.000 1.334 37 S CA 0.044 58.206 58.200 -0.062 0.000 1.015 37 S CB 2.098 65.268 63.200 -0.051 0.000 0.912 37 S HN 1.481 nan 8.310 nan 0.000 0.541 38 C N 2.704 121.888 119.300 -0.194 0.000 2.516 38 C HA 0.746 5.206 4.460 0.000 0.000 0.338 38 C C -0.388 174.475 174.990 -0.212 0.000 1.132 38 C CA -0.116 58.707 59.018 -0.325 0.000 1.310 38 C CB 0.368 27.742 27.740 -0.611 0.000 1.898 38 C HN 1.068 nan 8.230 nan 0.000 0.452 39 T N 3.428 117.890 114.554 -0.153 0.000 2.916 39 T HA 0.464 4.814 4.350 0.000 0.000 0.292 39 T C 1.150 175.800 174.700 -0.083 0.000 1.055 39 T CA 0.102 62.156 62.100 -0.077 0.000 1.009 39 T CB 1.779 70.653 68.868 0.010 0.000 1.118 39 T HN 0.839 nan 8.240 nan 0.000 0.497 40 G N 0.502 109.264 108.800 -0.064 0.000 2.422 40 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 40 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 40 G C 1.290 176.137 174.900 -0.089 0.000 1.140 40 G CA 0.613 45.664 45.100 -0.081 0.000 0.775 40 G HN 0.605 nan 8.290 nan 0.000 0.545 41 K N -0.848 119.534 120.400 -0.029 0.000 2.044 41 K HA 0.150 4.470 4.320 0.000 0.000 0.204 41 K C 2.117 178.592 176.600 -0.208 0.000 1.045 41 K CA 0.788 57.021 56.287 -0.091 0.000 0.951 41 K CB -0.137 32.370 32.500 0.010 0.000 0.738 41 K HN 0.313 nan 8.250 nan 0.000 0.443 42 F N 0.072 119.936 119.950 -0.143 0.000 2.374 42 F HA 0.150 4.678 4.527 0.000 0.000 0.291 42 F C 1.489 177.177 175.800 -0.186 0.000 1.084 42 F CA 0.865 58.772 58.000 -0.154 0.000 1.413 42 F CB 0.097 39.035 39.000 -0.104 0.000 1.099 42 F HN 0.262 nan 8.300 nan 0.000 0.534 43 G N -0.691 108.103 108.800 -0.010 0.000 2.482 43 G HA2 -0.258 3.702 3.960 0.000 0.000 0.214 43 G HA3 -0.258 3.702 3.960 0.000 0.000 0.214 43 G C -1.079 173.779 174.900 -0.071 0.000 1.271 43 G CA -0.867 44.165 45.100 -0.115 0.000 0.944 43 G HN 0.005 nan 8.290 nan 0.000 0.568 44 Y N 0.903 121.146 120.300 -0.096 0.000 2.650 44 Y HA 0.351 4.901 4.550 0.000 0.000 0.342 44 Y C 1.265 177.198 175.900 0.056 0.000 1.110 44 Y CA -0.165 57.940 58.100 0.008 0.000 1.438 44 Y CB 0.401 38.922 38.460 0.102 0.000 1.181 44 Y HN 0.293 nan 8.280 nan 0.000 0.526 45 I N 6.476 127.134 120.570 0.147 0.000 2.294 45 I HA -0.016 4.154 4.170 0.000 0.000 0.295 45 I C 0.815 177.032 176.117 0.166 0.000 1.098 45 I CA 0.267 61.656 61.300 0.148 0.000 1.277 45 I CB 0.204 38.265 38.000 0.102 0.000 1.434 45 I HN 0.799 nan 8.210 nan 0.000 0.498 46 L N 5.236 126.570 121.223 0.184 0.000 2.121 46 L HA 0.112 4.452 4.340 0.000 0.000 0.200 46 L C 0.881 177.831 176.870 0.135 0.000 1.077 46 L CA 1.074 56.015 54.840 0.168 0.000 0.766 46 L CB 0.068 42.229 42.059 0.171 0.000 0.931 46 L HN 0.604 nan 8.230 nan 0.000 0.452 47 C N -0.598 118.789 119.300 0.144 0.000 2.880 47 C HA 0.534 4.994 4.460 0.000 0.000 0.320 47 C C -0.379 174.703 174.990 0.153 0.000 1.176 47 C CA -0.928 58.164 59.018 0.125 0.000 1.390 47 C CB 1.532 29.337 27.740 0.108 0.000 1.846 47 C HN -0.007 nan 8.230 nan 0.000 0.478 48 V N 6.377 126.377 119.914 0.144 0.000 2.405 48 V HA 0.215 4.335 4.120 0.000 0.000 0.264 48 V C 0.519 176.721 176.094 0.180 0.000 1.048 48 V CA 0.159 62.575 62.300 0.192 0.000 0.966 48 V CB 0.648 32.548 31.823 0.128 0.000 1.015 48 V HN 0.754 nan 8.190 nan 0.000 0.477 49 L N 4.164 125.499 121.223 0.187 0.000 2.417 49 L HA 0.273 4.613 4.340 0.000 0.000 0.268 49 L C 0.705 177.664 176.870 0.147 0.000 1.158 49 L CA 0.079 55.008 54.840 0.149 0.000 0.819 49 L CB 0.355 42.492 42.059 0.129 0.000 1.112 49 L HN 0.791 nan 8.230 nan 0.000 0.458 50 D N 2.032 122.508 120.400 0.126 0.000 3.278 50 D HA -0.305 4.335 4.640 0.000 0.000 0.233 50 D C -0.792 175.584 176.300 0.127 0.000 1.149 50 D CA 0.654 54.722 54.000 0.113 0.000 0.957 50 D CB -0.672 40.177 40.800 0.082 0.000 0.913 50 D HN 0.291 nan 8.370 nan 0.000 0.409 51 Y N 2.603 122.921 120.300 0.030 0.000 2.457 51 Y HA 0.333 4.883 4.550 -0.000 0.000 0.341 51 Y C 1.168 177.074 175.900 0.011 0.000 1.240 51 Y CA 1.259 59.367 58.100 0.013 0.000 1.437 51 Y CB 0.550 39.009 38.460 -0.001 0.000 1.328 51 Y HN 0.517 nan 8.280 nan 0.000 0.588 52 D N 2.168 122.330 120.400 -0.396 0.000 10.757 52 D HA -0.257 4.383 4.640 0.000 0.000 0.352 52 D C -0.007 176.218 176.300 -0.126 0.000 3.129 52 D CA 1.051 54.932 54.000 -0.198 0.000 2.630 52 D CB -0.589 40.222 40.800 0.018 0.000 1.214 52 D HN 1.045 nan 8.370 nan 0.000 0.943 53 N N -0.777 117.871 118.700 -0.087 0.000 2.661 53 N HA -0.266 4.474 4.740 0.000 0.000 0.249 53 N C 0.043 175.522 175.510 -0.052 0.000 1.142 53 N CA 1.640 54.661 53.050 -0.049 0.000 0.727 53 N CB -2.050 36.429 38.487 -0.014 0.000 1.099 53 N HN 0.510 nan 8.380 nan 0.000 0.558 54 I N -0.120 120.388 120.570 -0.104 0.000 2.372 54 I HA 0.033 4.203 4.170 0.000 0.000 0.298 54 I C 0.551 176.638 176.117 -0.050 0.000 1.137 54 I CA -0.248 61.007 61.300 -0.075 0.000 1.314 54 I CB -0.131 37.780 38.000 -0.149 0.000 1.444 54 I HN 0.148 nan 8.210 nan 0.000 0.541 55 D N 6.649 127.046 120.400 -0.005 0.000 2.359 55 D HA 0.046 4.686 4.640 0.000 0.000 0.273 55 D C 1.137 177.455 176.300 0.031 0.000 1.362 55 D CA 0.289 54.297 54.000 0.013 0.000 1.010 55 D CB 0.566 41.383 40.800 0.028 0.000 1.090 55 D HN 0.422 nan 8.370 nan 0.000 0.521 56 I N 2.226 122.805 120.570 0.015 0.000 2.546 56 I HA -0.130 4.040 4.170 0.000 0.000 0.255 56 I C 1.074 177.293 176.117 0.170 0.000 1.163 56 I CA 0.275 61.599 61.300 0.040 0.000 1.457 56 I CB -0.539 37.410 38.000 -0.085 0.000 1.092 56 I HN 0.474 nan 8.210 nan 0.000 0.434 57 Q N 0.724 120.609 119.800 0.143 0.000 2.696 57 Q HA -0.145 4.195 4.340 0.000 0.000 0.031 57 Q C -0.503 175.640 176.000 0.239 0.000 1.551 57 Q CA 0.215 56.111 55.803 0.155 0.000 0.218 57 Q CB -0.291 28.519 28.738 0.120 0.000 3.220 57 Q HN 0.481 nan 8.270 nan 0.000 0.312 58 R N 1.017 121.606 120.500 0.148 0.000 2.345 58 R HA 0.319 4.659 4.340 0.000 0.000 0.331 58 R C 0.517 176.816 176.300 -0.000 0.000 1.067 58 R CA 0.414 56.589 56.100 0.125 0.000 0.962 58 R CB 0.200 30.541 30.300 0.068 0.000 0.987 58 R HN 0.494 nan 8.270 nan 0.000 0.451 59 G N 3.037 111.723 108.800 -0.190 0.000 2.395 59 G HA2 0.266 4.226 3.960 0.000 0.000 0.283 59 G HA3 0.266 4.226 3.960 0.000 0.000 0.283 59 G C -0.094 174.541 174.900 -0.441 0.000 1.178 59 G CA -0.928 43.748 45.100 -0.706 0.000 0.837 59 G HN 0.625 nan 8.290 nan 0.000 0.518 60 R N 1.138 121.454 120.500 -0.306 0.000 2.500 60 R HA 0.551 4.891 4.340 0.000 0.000 0.275 60 R C -0.450 175.766 176.300 -0.141 0.000 1.051 60 R CA -0.759 55.241 56.100 -0.166 0.000 1.088 60 R CB 1.140 31.378 30.300 -0.104 0.000 1.063 60 R HN 0.338 nan 8.270 nan 0.000 0.511 61 I N 2.750 123.275 120.570 -0.074 0.000 2.472 61 I HA 0.143 4.313 4.170 0.000 0.000 0.290 61 I C 0.485 176.584 176.117 -0.030 0.000 1.016 61 I CA -0.819 60.463 61.300 -0.030 0.000 1.348 61 I CB 0.899 38.882 38.000 -0.029 0.000 1.417 61 I HN 0.380 nan 8.210 nan 0.000 0.521 62 L N 7.449 128.664 121.223 -0.013 0.000 2.461 62 L HA 0.104 4.444 4.340 0.000 0.000 0.272 62 L C -0.870 175.990 176.870 -0.017 0.000 1.197 62 L CA -1.098 53.734 54.840 -0.014 0.000 0.836 62 L CB 0.300 42.358 42.059 -0.003 0.000 1.105 62 L HN 0.513 nan 8.230 nan 0.000 0.477 63 P HA -0.101 nan 4.420 nan 0.000 0.217 63 P C 0.977 178.267 177.300 -0.017 0.000 1.150 63 P CA 1.302 64.392 63.100 -0.017 0.000 0.832 63 P CB 0.273 31.964 31.700 -0.014 0.000 0.787 64 T N -0.276 114.269 114.554 -0.014 0.000 3.146 64 T HA 0.029 4.379 4.350 0.000 0.000 0.235 64 T C 0.587 175.275 174.700 -0.020 0.000 0.985 64 T CA 0.346 62.438 62.100 -0.014 0.000 1.265 64 T CB -0.678 68.185 68.868 -0.008 0.000 0.946 64 T HN 0.250 nan 8.240 nan 0.000 0.418 65 D N 1.154 121.542 120.400 -0.020 0.000 2.283 65 D HA 0.283 4.923 4.640 0.000 0.000 0.248 65 D C 0.962 177.239 176.300 -0.039 0.000 1.072 65 D CA -0.515 53.464 54.000 -0.035 0.000 0.929 65 D CB 1.247 42.025 40.800 -0.037 0.000 1.182 65 D HN 0.320 nan 8.370 nan 0.000 0.433 66 G N 0.440 109.205 108.800 -0.059 0.000 3.094 66 G HA2 -0.068 3.892 3.960 0.000 0.000 0.208 66 G HA3 -0.068 3.892 3.960 0.000 0.000 0.208 66 G C 0.687 175.615 174.900 0.046 0.000 1.189 66 G CA -0.064 45.015 45.100 -0.034 0.000 0.856 66 G HN 0.481 nan 8.290 nan 0.000 0.510 67 S N -0.411 115.301 115.700 0.020 0.000 2.593 67 S HA 0.631 5.101 4.470 0.000 0.000 0.269 67 S C 0.368 175.041 174.600 0.121 0.000 1.334 67 S CA 0.080 58.327 58.200 0.078 0.000 1.015 67 S CB 0.974 64.190 63.200 0.028 0.000 0.912 67 S HN 0.602 nan 8.310 nan 0.000 0.541 68 A N 2.472 125.384 122.820 0.153 0.000 2.374 68 A HA 0.640 4.960 4.320 0.000 0.000 0.317 68 A C -0.634 176.951 177.584 0.001 0.000 1.094 68 A CA -0.683 51.401 52.037 0.079 0.000 0.765 68 A CB 1.086 20.207 19.000 0.202 0.000 1.268 68 A HN 0.839 nan 8.150 nan 0.000 0.438 69 E N 1.359 121.470 120.200 -0.149 0.000 2.145 69 E HA 0.565 4.915 4.350 0.000 0.000 0.270 69 E C -1.886 174.556 176.600 -0.264 0.000 0.906 69 E CA -0.264 56.076 56.400 -0.100 0.000 0.761 69 E CB 0.776 30.440 29.700 -0.061 0.000 1.116 69 E HN 0.477 nan 8.360 nan 0.000 0.408 70 F N 3.391 123.355 119.950 0.024 0.000 2.449 70 F HA 0.258 4.785 4.527 -0.000 0.000 0.342 70 F C 0.560 176.368 175.800 0.014 0.000 1.127 70 F CA -0.905 57.107 58.000 0.020 0.000 0.975 70 F CB 1.434 40.440 39.000 0.010 0.000 1.146 70 F HN 0.367 nan 8.300 nan 0.000 0.444 71 N N 3.926 122.733 118.700 0.179 0.000 2.437 71 N HA 0.212 4.952 4.740 0.000 0.000 0.243 71 N C -1.403 174.191 175.510 0.140 0.000 1.041 71 N CA -0.007 53.117 53.050 0.123 0.000 0.940 71 N CB 1.036 39.567 38.487 0.073 0.000 1.133 71 N HN 0.334 nan 8.380 nan 0.000 0.506 72 V N 4.836 124.828 119.914 0.129 0.000 2.318 72 V HA 0.239 4.359 4.120 0.000 0.000 0.271 72 V C 0.329 176.540 176.094 0.196 0.000 1.030 72 V CA -0.712 61.662 62.300 0.123 0.000 0.844 72 V CB 0.698 32.550 31.823 0.047 0.000 1.015 72 V HN 0.442 nan 8.190 nan 0.000 0.460 73 K N 5.782 126.273 120.400 0.152 0.000 2.258 73 K HA 0.586 4.906 4.320 0.000 0.000 0.284 73 K C -0.863 175.857 176.600 0.199 0.000 1.051 73 K CA -0.328 56.040 56.287 0.135 0.000 0.923 73 K CB 0.994 33.534 32.500 0.066 0.000 1.046 73 K HN 0.780 nan 8.250 nan 0.000 0.474 74 Y N -0.876 119.422 120.300 -0.004 0.000 2.609 74 Y HA 0.478 5.028 4.550 0.000 0.000 0.336 74 Y C -0.943 174.969 175.900 0.019 0.000 1.129 74 Y CA -1.488 56.609 58.100 -0.004 0.000 1.040 74 Y CB 1.116 39.564 38.460 -0.020 0.000 1.310 74 Y HN 0.266 nan 8.280 nan 0.000 0.460 75 R N 1.773 122.306 120.500 0.054 0.000 2.457 75 R HA 0.878 5.218 4.340 0.000 0.000 0.284 75 R C -1.050 175.321 176.300 0.119 0.000 1.024 75 R CA -0.620 55.484 56.100 0.007 0.000 1.025 75 R CB 1.621 31.958 30.300 0.061 0.000 1.063 75 R HN 0.942 nan 8.270 nan 0.000 0.493 76 A N 1.588 124.452 122.820 0.074 0.000 2.594 76 A HA 0.396 4.716 4.320 0.000 0.000 0.295 76 A C -1.120 176.561 177.584 0.162 0.000 1.071 76 A CA -0.689 51.450 52.037 0.169 0.000 0.685 76 A CB 1.604 20.739 19.000 0.225 0.000 1.285 76 A HN 0.416 nan 8.150 nan 0.000 0.405 77 V N 1.990 122.015 119.914 0.185 0.000 2.405 77 V HA 0.354 4.474 4.120 0.000 0.000 0.264 77 V C 0.004 176.227 176.094 0.215 0.000 1.048 77 V CA -0.084 62.343 62.300 0.211 0.000 0.966 77 V CB 0.431 32.385 31.823 0.218 0.000 1.015 77 V HN 0.583 nan 8.190 nan 0.000 0.477 78 V N 5.881 125.940 119.914 0.241 0.000 2.630 78 V HA 0.644 4.764 4.120 0.000 0.000 0.305 78 V C -0.535 175.709 176.094 0.250 0.000 1.046 78 V CA -0.734 61.703 62.300 0.227 0.000 0.934 78 V CB 1.751 33.701 31.823 0.212 0.000 1.003 78 V HN 0.704 nan 8.190 nan 0.000 0.451 79 F N 4.348 124.274 119.950 -0.039 0.000 2.604 79 F HA 0.726 5.253 4.527 -0.000 0.000 0.316 79 F C -0.872 174.872 175.800 -0.093 0.000 1.136 79 F CA -0.722 57.157 58.000 -0.201 0.000 0.989 79 F CB 1.538 40.094 39.000 -0.740 0.000 1.258 79 F HN 0.638 nan 8.300 nan 0.000 0.451 80 K N 6.563 126.425 120.400 -0.896 0.000 2.562 80 K HA 0.678 4.998 4.320 0.000 0.000 0.267 80 K C -3.462 172.581 176.600 -0.928 0.000 0.938 80 K CA -1.739 53.967 56.287 -0.969 0.000 0.840 80 K CB 2.577 34.711 32.500 -0.611 0.000 1.390 80 K HN 0.314 nan 8.250 nan 0.000 0.428 81 P HA 0.382 nan 4.420 nan 0.000 0.282 81 P C -1.096 175.802 177.300 -0.670 0.000 1.287 81 P CA -0.416 62.409 63.100 -0.458 0.000 0.792 81 P CB 0.443 31.997 31.700 -0.242 0.000 1.163 82 F N -1.782 118.162 119.950 -0.010 0.000 2.613 82 F HA 0.344 4.871 4.527 0.000 0.000 0.310 82 F C 1.003 176.812 175.800 0.015 0.000 1.085 82 F CA -0.889 57.110 58.000 -0.001 0.000 0.945 82 F CB 2.092 41.105 39.000 0.022 0.000 1.298 82 F HN 0.003 nan 8.300 nan 0.000 0.455 83 K N 1.460 121.993 120.400 0.221 0.000 3.233 83 K HA 0.343 4.663 4.320 0.000 0.000 0.283 83 K C 0.538 177.206 176.600 0.112 0.000 1.209 83 K CA 0.278 56.640 56.287 0.126 0.000 1.197 83 K CB -0.417 32.138 32.500 0.093 0.000 1.431 83 K HN 0.888 nan 8.250 nan 0.000 0.326 84 G N 0.600 109.476 108.800 0.126 0.000 4.611 84 G HA2 -0.121 3.839 3.960 0.000 0.000 0.220 84 G HA3 -0.121 3.839 3.960 0.000 0.000 0.220 84 G C -0.518 174.445 174.900 0.104 0.000 0.717 84 G CA -0.543 44.613 45.100 0.094 0.000 0.953 84 G HN 0.353 nan 8.290 nan 0.000 0.728 85 E N 0.972 121.259 120.200 0.144 0.000 2.301 85 E HA 0.538 4.888 4.350 0.000 0.000 0.275 85 E C -0.717 175.958 176.600 0.125 0.000 1.030 85 E CA -0.417 56.076 56.400 0.155 0.000 0.852 85 E CB 1.623 31.463 29.700 0.233 0.000 1.060 85 E HN -0.048 nan 8.360 nan 0.000 0.401 86 V N 5.372 125.352 119.914 0.110 0.000 2.357 86 V HA 0.321 4.441 4.120 0.000 0.000 0.284 86 V C -0.181 175.973 176.094 0.100 0.000 1.018 86 V CA -0.510 61.846 62.300 0.094 0.000 0.841 86 V CB 1.206 33.073 31.823 0.073 0.000 0.991 86 V HN 0.499 nan 8.190 nan 0.000 0.437 87 V N 2.955 122.931 119.914 0.104 0.000 3.158 87 V HA 0.755 4.875 4.120 0.000 0.000 0.311 87 V C -1.170 174.969 176.094 0.076 0.000 1.181 87 V CA -0.923 61.438 62.300 0.102 0.000 1.054 87 V CB 2.540 34.450 31.823 0.145 0.000 1.085 87 V HN 0.896 nan 8.190 nan 0.000 0.446 88 D N -0.357 120.078 120.400 0.057 0.000 2.671 88 D HA 0.786 5.426 4.640 0.000 0.000 0.232 88 D C -0.210 176.106 176.300 0.026 0.000 1.114 88 D CA -0.301 53.721 54.000 0.037 0.000 0.858 88 D CB 2.405 43.218 40.800 0.020 0.000 1.544 88 D HN 0.979 nan 8.370 nan 0.000 0.471 89 G N -0.381 108.430 108.800 0.018 0.000 2.634 89 G HA2 0.530 4.490 3.960 0.000 0.000 0.309 89 G HA3 0.530 4.490 3.960 0.000 0.000 0.309 89 G C -1.391 173.505 174.900 -0.007 0.000 1.299 89 G CA -0.741 44.364 45.100 0.009 0.000 0.798 89 G HN 0.491 nan 8.290 nan 0.000 0.490 90 T N 0.544 115.096 114.554 -0.004 0.000 2.824 90 T HA 0.569 4.920 4.350 0.000 0.000 0.280 90 T C 0.282 174.978 174.700 -0.006 0.000 0.995 90 T CA -0.347 61.743 62.100 -0.016 0.000 1.009 90 T CB 1.788 70.650 68.868 -0.011 0.000 0.955 90 T HN 0.472 nan 8.240 nan 0.000 0.452 91 V N 3.461 123.351 119.914 -0.041 0.000 2.881 91 V HA 0.233 4.353 4.120 0.000 0.000 0.303 91 V C 0.822 176.930 176.094 0.024 0.000 1.070 91 V CA -0.100 62.182 62.300 -0.029 0.000 1.074 91 V CB 1.048 32.775 31.823 -0.161 0.000 1.012 91 V HN 0.836 nan 8.190 nan 0.000 0.482 92 V N 1.508 121.469 119.914 0.079 0.000 4.535 92 V HA 0.207 4.327 4.120 0.000 0.000 0.173 92 V C 0.730 176.895 176.094 0.118 0.000 1.036 92 V CA 0.518 62.871 62.300 0.088 0.000 1.412 92 V CB 0.324 32.204 31.823 0.094 0.000 1.991 92 V HN 0.871 nan 8.190 nan 0.000 0.469 93 S N 0.024 115.816 115.700 0.154 0.000 2.601 93 S HA 0.521 4.991 4.470 0.000 0.000 0.271 93 S C -0.544 174.209 174.600 0.256 0.000 1.305 93 S CA -0.445 57.860 58.200 0.175 0.000 1.022 93 S CB 1.354 64.643 63.200 0.148 0.000 0.940 93 S HN 0.668 nan 8.310 nan 0.000 0.525 94 C N 2.529 121.992 119.300 0.272 0.000 2.608 94 C HA 0.857 5.317 4.460 0.000 0.000 0.325 94 C C -0.017 175.184 174.990 0.352 0.000 1.147 94 C CA 0.166 59.413 59.018 0.381 0.000 1.359 94 C CB 0.706 28.701 27.740 0.425 0.000 1.912 94 C HN 1.261 nan 8.230 nan 0.000 0.466 95 S N 3.805 119.696 115.700 0.317 0.000 2.851 95 S HA 0.457 4.927 4.470 0.000 0.000 0.313 95 S C 0.293 174.639 174.600 -0.423 0.000 1.163 95 S CA -0.602 57.651 58.200 0.088 0.000 0.850 95 S CB 1.260 64.548 63.200 0.148 0.000 1.245 95 S HN 0.777 nan 8.310 nan 0.000 0.558 96 Q N -0.232 119.163 119.800 -0.674 0.000 2.364 96 Q HA 0.013 4.353 4.340 0.000 0.000 0.207 96 Q C 1.050 176.653 176.000 -0.660 0.000 0.970 96 Q CA 1.263 56.417 55.803 -1.080 0.000 0.888 96 Q CB -0.269 28.008 28.738 -0.768 0.000 0.951 96 Q HN 0.658 nan 8.270 nan 0.000 0.469 97 H N -1.502 117.484 119.070 -0.140 0.000 2.648 97 H HA 0.362 4.918 4.556 0.000 0.000 0.265 97 H C 0.857 176.242 175.328 0.095 0.000 0.961 97 H CA 0.711 56.772 56.048 0.021 0.000 1.185 97 H CB 1.332 31.154 29.762 0.100 0.000 1.449 97 H HN 0.269 nan 8.280 nan 0.000 0.523 98 G N 1.064 109.969 108.800 0.174 0.000 2.340 98 G HA2 0.118 4.078 3.960 0.000 0.000 0.282 98 G HA3 0.118 4.078 3.960 0.000 0.000 0.282 98 G C -1.636 173.270 174.900 0.009 0.000 1.312 98 G CA -0.634 44.333 45.100 -0.222 0.000 0.942 98 G HN 0.144 nan 8.290 nan 0.000 0.495 99 F N -0.908 118.951 119.950 -0.152 0.000 2.579 99 F HA 0.898 5.425 4.527 -0.000 0.000 0.324 99 F C -0.146 175.688 175.800 0.057 0.000 1.058 99 F CA -1.718 56.298 58.000 0.027 0.000 0.944 99 F CB 2.081 41.056 39.000 -0.041 0.000 1.245 99 F HN 0.568 nan 8.300 nan 0.000 0.477 100 E N 1.717 122.198 120.200 0.468 0.000 2.073 100 E HA 0.493 4.843 4.350 0.000 0.000 0.269 100 E C -1.572 175.198 176.600 0.283 0.000 0.917 100 E CA -0.665 55.966 56.400 0.385 0.000 0.757 100 E CB 1.434 31.332 29.700 0.330 0.000 1.111 100 E HN 0.638 nan 8.360 nan 0.000 0.410 101 V N 4.738 124.809 119.914 0.263 0.000 2.461 101 V HA 0.127 4.247 4.120 0.000 0.000 0.275 101 V C 0.136 176.311 176.094 0.136 0.000 1.047 101 V CA -0.357 62.043 62.300 0.166 0.000 0.955 101 V CB 1.311 33.227 31.823 0.155 0.000 0.988 101 V HN 0.692 nan 8.190 nan 0.000 0.471 102 Q N 3.872 123.730 119.800 0.097 0.000 2.303 102 Q HA 0.524 4.864 4.340 0.000 0.000 0.257 102 Q C -1.375 174.660 176.000 0.057 0.000 0.941 102 Q CA -0.436 55.416 55.803 0.082 0.000 0.931 102 Q CB 1.694 30.472 28.738 0.067 0.000 1.215 102 Q HN 0.618 nan 8.270 nan 0.000 0.437 103 V N 5.535 125.487 119.914 0.064 0.000 2.293 103 V HA 0.494 4.614 4.120 0.000 0.000 0.275 103 V C 0.874 176.963 176.094 -0.009 0.000 1.021 103 V CA 0.402 62.731 62.300 0.049 0.000 0.815 103 V CB 0.131 32.019 31.823 0.108 0.000 1.025 103 V HN 1.124 nan 8.190 nan 0.000 0.448 104 G N 7.479 116.248 108.800 -0.052 0.000 2.565 104 G HA2 -0.225 3.735 3.960 0.000 0.000 0.295 104 G HA3 -0.225 3.735 3.960 0.000 0.000 0.295 104 G C -0.918 173.924 174.900 -0.096 0.000 1.165 104 G CA 0.404 45.440 45.100 -0.106 0.000 0.977 104 G HN 0.598 nan 8.290 nan 0.000 0.546 105 P HA 0.215 nan 4.420 nan 0.000 0.249 105 P C 0.700 177.856 177.300 -0.240 0.000 1.229 105 P CA 0.752 63.740 63.100 -0.186 0.000 0.788 105 P CB 0.230 31.761 31.700 -0.282 0.000 1.072 106 M N 0.404 119.897 119.600 -0.178 0.000 2.363 106 M HA 0.342 4.822 4.480 0.000 0.000 0.343 106 M C -0.703 175.633 176.300 0.059 0.000 1.165 106 M CA -0.463 54.781 55.300 -0.092 0.000 1.046 106 M CB 1.746 34.342 32.600 -0.007 0.000 1.648 106 M HN -0.354 nan 8.290 nan 0.000 0.452 107 K N 3.639 124.122 120.400 0.138 0.000 2.339 107 K HA 0.523 4.843 4.320 0.000 0.000 0.264 107 K C -1.594 175.166 176.600 0.267 0.000 0.986 107 K CA -0.652 55.767 56.287 0.220 0.000 0.866 107 K CB 1.881 34.549 32.500 0.279 0.000 1.103 107 K HN 0.467 nan 8.250 nan 0.000 0.441 108 V N 4.594 124.638 119.914 0.216 0.000 2.384 108 V HA 0.323 4.443 4.120 0.000 0.000 0.287 108 V C -0.637 175.599 176.094 0.236 0.000 1.020 108 V CA -0.884 61.541 62.300 0.209 0.000 0.850 108 V CB 0.751 32.665 31.823 0.151 0.000 0.987 108 V HN 0.574 nan 8.190 nan 0.000 0.436 109 F N 5.976 125.970 119.950 0.074 0.000 2.404 109 F HA 0.713 5.240 4.527 0.000 0.000 0.339 109 F C -0.221 175.556 175.800 -0.040 0.000 1.105 109 F CA -0.439 57.574 58.000 0.021 0.000 1.087 109 F CB 1.448 40.443 39.000 -0.009 0.000 1.143 109 F HN 0.269 nan 8.300 nan 0.000 0.491 110 V N 4.619 123.906 119.914 -1.045 0.000 2.459 110 V HA 0.402 4.522 4.120 0.000 0.000 0.295 110 V C -0.231 174.963 176.094 -1.500 0.000 1.029 110 V CA -0.770 60.931 62.300 -0.999 0.000 0.874 110 V CB 1.644 33.006 31.823 -0.768 0.000 0.985 110 V HN 0.848 nan 8.190 nan 0.000 0.438 111 T N 3.423 117.468 114.554 -0.849 0.000 2.845 111 T HA 0.223 4.573 4.350 0.000 0.000 0.288 111 T C 1.060 175.507 174.700 -0.422 0.000 0.980 111 T CA -0.513 61.280 62.100 -0.512 0.000 1.071 111 T CB 1.737 70.560 68.868 -0.075 0.000 0.941 111 T HN 0.819 nan 8.240 nan 0.000 0.487 112 K N 1.733 121.909 120.400 -0.374 0.000 2.089 112 K HA -0.214 4.106 4.320 0.000 0.000 0.210 112 K C 1.164 177.578 176.600 -0.309 0.000 1.048 112 K CA 1.777 57.853 56.287 -0.352 0.000 0.926 112 K CB -0.234 32.066 32.500 -0.335 0.000 0.714 112 K HN 0.624 nan 8.250 nan 0.000 0.448 113 H N -0.290 118.755 119.070 -0.041 0.000 2.749 113 H HA 0.164 4.720 4.556 0.000 0.000 0.306 113 H C 0.087 175.392 175.328 -0.038 0.000 1.091 113 H CA 0.321 56.357 56.048 -0.020 0.000 1.180 113 H CB 0.237 30.002 29.762 0.006 0.000 1.349 113 H HN 0.135 nan 8.280 nan 0.000 0.570 114 L N -0.246 120.965 121.223 -0.020 0.000 3.635 114 L HA 0.265 4.605 4.340 0.000 0.000 0.338 114 L C -0.222 176.604 176.870 -0.073 0.000 1.275 114 L CA 0.215 55.031 54.840 -0.040 0.000 1.092 114 L CB 0.420 42.440 42.059 -0.066 0.000 1.465 114 L HN 0.007 nan 8.230 nan 0.000 0.625 115 M N 0.781 120.330 119.600 -0.085 0.000 2.753 115 M HA 0.551 5.031 4.480 0.000 0.000 0.299 115 M C -2.119 174.171 176.300 -0.016 0.000 1.219 115 M CA -1.785 53.472 55.300 -0.071 0.000 0.900 115 M CB 0.865 33.391 32.600 -0.123 0.000 1.628 115 M HN -0.153 nan 8.290 nan 0.000 0.502 116 P HA 0.011 nan 4.420 nan 0.000 0.266 116 P C -0.646 176.673 177.300 0.032 0.000 1.195 116 P CA 0.277 63.387 63.100 0.017 0.000 0.768 116 P CB 0.590 32.301 31.700 0.018 0.000 0.838 117 Q N 1.354 121.174 119.800 0.034 0.000 2.096 117 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 117 Q C 0.481 176.512 176.000 0.051 0.000 0.982 117 Q CA 1.991 57.821 55.803 0.045 0.000 0.850 117 Q CB -0.677 28.083 28.738 0.038 0.000 0.901 117 Q HN 0.630 nan 8.270 nan 0.000 0.422 118 D N -0.012 120.414 120.400 0.043 0.000 2.767 118 D HA 0.223 4.863 4.640 0.000 0.000 0.231 118 D C -0.830 175.510 176.300 0.066 0.000 1.105 118 D CA 0.013 54.040 54.000 0.046 0.000 1.024 118 D CB -0.216 40.603 40.800 0.031 0.000 1.123 118 D HN -0.028 nan 8.370 nan 0.000 0.470 119 L N 1.126 122.406 121.223 0.094 0.000 2.541 119 L HA 0.370 4.710 4.340 0.000 0.000 0.266 119 L C -0.631 176.353 176.870 0.191 0.000 0.966 119 L CA -0.226 54.709 54.840 0.159 0.000 0.871 119 L CB 1.861 44.034 42.059 0.190 0.000 1.232 119 L HN 0.231 nan 8.230 nan 0.000 0.408 120 T N 0.982 115.614 114.554 0.130 0.000 2.902 120 T HA 0.527 4.877 4.350 0.000 0.000 0.283 120 T C -0.313 174.319 174.700 -0.113 0.000 1.009 120 T CA -0.471 61.653 62.100 0.041 0.000 1.051 120 T CB 1.214 70.082 68.868 -0.002 0.000 0.999 120 T HN 0.381 nan 8.240 nan 0.000 0.474 121 F N 3.322 123.028 119.950 -0.406 0.000 2.390 121 F HA 0.345 4.872 4.527 0.000 0.000 0.361 121 F C 0.524 176.122 175.800 -0.336 0.000 1.124 121 F CA -0.876 56.708 58.000 -0.694 0.000 1.149 121 F CB 0.409 39.002 39.000 -0.678 0.000 1.160 121 F HN 0.668 nan 8.300 nan 0.000 0.501 122 N N 4.590 122.783 118.700 -0.846 0.000 2.497 122 N HA 0.195 4.935 4.740 0.000 0.000 0.271 122 N C 0.513 175.506 175.510 -0.862 0.000 1.142 122 N CA 0.404 53.077 53.050 -0.628 0.000 0.965 122 N CB 1.653 39.912 38.487 -0.380 0.000 1.077 122 N HN 0.897 nan 8.380 nan 0.000 0.462 123 A N 3.416 125.952 122.820 -0.474 0.000 1.835 123 A HA 0.057 4.377 4.320 0.000 0.000 0.213 123 A C 1.610 179.064 177.584 -0.217 0.000 1.210 123 A CA 1.404 53.253 52.037 -0.313 0.000 0.605 123 A CB -0.834 18.095 19.000 -0.119 0.000 0.860 123 A HN 0.699 nan 8.150 nan 0.000 0.447 124 G N 0.546 109.252 108.800 -0.157 0.000 3.262 124 G HA2 0.307 4.267 3.960 0.000 0.000 0.228 124 G HA3 0.307 4.267 3.960 0.000 0.000 0.228 124 G C 0.504 175.342 174.900 -0.103 0.000 1.197 124 G CA 0.593 45.633 45.100 -0.100 0.000 0.819 124 G HN 0.643 nan 8.290 nan 0.000 0.531 125 S N -0.053 115.554 115.700 -0.155 0.000 2.528 125 S HA 0.307 4.777 4.470 0.000 0.000 0.277 125 S C -0.206 174.348 174.600 -0.075 0.000 1.297 125 S CA -0.825 57.301 58.200 -0.124 0.000 1.052 125 S CB 1.698 64.794 63.200 -0.174 0.000 0.917 125 S HN 0.249 nan 8.310 nan 0.000 0.492 126 N N 3.052 121.726 118.700 -0.044 0.000 2.549 126 N HA 0.343 5.083 4.740 0.000 0.000 0.281 126 N C -2.884 172.621 175.510 -0.009 0.000 1.084 126 N CA -1.118 51.921 53.050 -0.018 0.000 0.862 126 N CB 1.148 39.628 38.487 -0.012 0.000 1.333 126 N HN 0.485 nan 8.380 nan 0.000 0.523 127 P HA 0.338 nan 4.420 nan 0.000 0.272 127 P C -2.662 174.646 177.300 0.014 0.000 1.223 127 P CA -0.845 62.266 63.100 0.018 0.000 0.784 127 P CB -0.063 31.655 31.700 0.029 0.000 0.923 128 P HA 0.058 nan 4.420 nan 0.000 0.264 128 P C -0.435 176.905 177.300 0.067 0.000 1.183 128 P CA 0.415 63.533 63.100 0.030 0.000 0.763 128 P CB 0.332 32.128 31.700 0.160 0.000 0.807 129 S N 1.633 117.321 115.700 -0.021 0.000 2.638 129 S HA 0.639 5.109 4.470 0.000 0.000 0.274 129 S C -1.666 172.965 174.600 0.051 0.000 1.157 129 S CA -0.734 57.509 58.200 0.072 0.000 0.826 129 S CB 0.944 64.151 63.200 0.012 0.000 1.139 129 S HN 0.202 nan 8.310 nan 0.000 0.474 130 Y N 0.678 121.020 120.300 0.070 0.000 2.393 130 Y HA 0.572 5.122 4.550 0.000 0.000 0.341 130 Y C 0.369 176.293 175.900 0.039 0.000 0.988 130 Y CA -0.396 57.764 58.100 0.100 0.000 1.078 130 Y CB 2.057 40.638 38.460 0.202 0.000 1.203 130 Y HN 0.670 nan 8.280 nan 0.000 0.453 131 Q N 1.307 121.181 119.800 0.124 0.000 2.345 131 Q HA 0.623 4.964 4.340 0.000 0.000 0.268 131 Q C -0.626 175.423 176.000 0.083 0.000 1.054 131 Q CA -0.607 55.236 55.803 0.068 0.000 0.835 131 Q CB 2.796 31.535 28.738 0.001 0.000 1.339 131 Q HN 0.759 nan 8.270 nan 0.000 0.447 132 S N -0.258 115.477 115.700 0.059 0.000 4.344 132 S HA 0.329 4.799 4.470 0.000 0.000 0.236 132 S C 0.667 175.283 174.600 0.027 0.000 1.105 132 S CA 0.143 58.373 58.200 0.050 0.000 1.634 132 S CB 0.475 63.708 63.200 0.055 0.000 1.220 132 S HN 0.557 nan 8.310 nan 0.000 0.740 133 S N 1.481 117.194 115.700 0.021 0.000 2.317 133 S HA 0.019 4.489 4.470 0.000 0.000 0.212 133 S C 1.440 176.045 174.600 0.008 0.000 1.030 133 S CA 1.453 59.660 58.200 0.012 0.000 0.970 133 S CB -0.474 62.731 63.200 0.009 0.000 0.928 133 S HN 0.779 nan 8.310 nan 0.000 0.451 134 E N 0.069 120.274 120.200 0.008 0.000 2.571 134 E HA 0.173 4.523 4.350 0.000 0.000 0.222 134 E C -0.972 175.632 176.600 0.007 0.000 0.904 134 E CA -0.265 56.138 56.400 0.005 0.000 1.157 134 E CB 0.056 29.757 29.700 0.002 0.000 1.158 134 E HN 0.159 nan 8.360 nan 0.000 0.540 135 D N 2.472 122.879 120.400 0.012 0.000 2.424 135 D HA 0.123 4.763 4.640 0.000 0.000 0.244 135 D C -0.023 176.290 176.300 0.021 0.000 1.134 135 D CA 0.172 54.181 54.000 0.014 0.000 0.881 135 D CB 2.079 42.891 40.800 0.020 0.000 1.191 135 D HN 0.107 nan 8.370 nan 0.000 0.445 136 V N 0.077 119.997 119.914 0.010 0.000 2.487 136 V HA 0.587 4.707 4.120 0.000 0.000 0.298 136 V C -0.155 175.937 176.094 -0.003 0.000 1.028 136 V CA -0.929 61.379 62.300 0.013 0.000 0.860 136 V CB 1.579 33.402 31.823 0.001 0.000 0.991 136 V HN 0.329 nan 8.190 nan 0.000 0.427 137 I N 4.734 125.317 120.570 0.022 0.000 2.420 137 I HA 0.586 4.756 4.170 0.000 0.000 0.282 137 I C 0.479 176.599 176.117 0.005 0.000 1.019 137 I CA 0.174 61.450 61.300 -0.042 0.000 1.130 137 I CB 1.719 39.669 38.000 -0.084 0.000 1.262 137 I HN 0.888 nan 8.210 nan 0.000 0.454 138 T N 3.698 118.230 114.554 -0.037 0.000 2.586 138 T HA 0.480 4.830 4.350 0.000 0.000 0.224 138 T C 1.322 176.007 174.700 -0.025 0.000 0.878 138 T CA -0.494 61.607 62.100 0.003 0.000 1.153 138 T CB 0.752 69.623 68.868 0.005 0.000 1.777 138 T HN 0.247 nan 8.240 nan 0.000 0.522 139 I N 0.532 121.100 120.570 -0.003 0.000 2.206 139 I HA 0.010 4.180 4.170 0.000 0.000 0.239 139 I C 2.247 178.348 176.117 -0.027 0.000 1.078 139 I CA 0.901 62.200 61.300 -0.002 0.000 1.367 139 I CB -0.201 37.810 38.000 0.019 0.000 1.078 139 I HN 0.250 nan 8.210 nan 0.000 0.413 140 K N 1.500 121.885 120.400 -0.025 0.000 2.555 140 K HA 0.055 4.375 4.320 0.000 0.000 0.193 140 K C 0.682 177.254 176.600 -0.047 0.000 1.032 140 K CA 0.192 56.461 56.287 -0.029 0.000 1.004 140 K CB -0.334 32.154 32.500 -0.019 0.000 0.804 140 K HN 0.417 nan 8.250 nan 0.000 0.496 141 S N 1.282 116.939 115.700 -0.071 0.000 2.549 141 S HA 0.150 4.620 4.470 0.000 0.000 0.286 141 S C 0.046 174.584 174.600 -0.102 0.000 1.314 141 S CA -0.483 57.661 58.200 -0.093 0.000 1.062 141 S CB 0.692 63.810 63.200 -0.135 0.000 0.865 141 S HN 0.091 nan 8.310 nan 0.000 0.498 142 R N 2.150 122.603 120.500 -0.077 0.000 2.221 142 R HA 0.570 4.910 4.340 0.000 0.000 0.327 142 R C -0.653 175.606 176.300 -0.068 0.000 1.033 142 R CA -0.161 55.901 56.100 -0.062 0.000 0.887 142 R CB 0.577 30.853 30.300 -0.038 0.000 1.057 142 R HN 0.643 nan 8.270 nan 0.000 0.455 143 I N 2.271 122.801 120.570 -0.067 0.000 2.533 143 I HA 0.326 4.497 4.170 0.000 0.000 0.290 143 I C -0.164 175.954 176.117 0.001 0.000 1.056 143 I CA -0.855 60.414 61.300 -0.052 0.000 1.057 143 I CB 2.292 40.222 38.000 -0.118 0.000 1.240 143 I HN 0.381 nan 8.210 nan 0.000 0.423 144 R N 5.433 125.945 120.500 0.020 0.000 2.221 144 R HA 0.633 4.973 4.340 0.000 0.000 0.327 144 R C -1.373 174.962 176.300 0.059 0.000 1.033 144 R CA -0.370 55.755 56.100 0.041 0.000 0.887 144 R CB 1.011 31.337 30.300 0.044 0.000 1.057 144 R HN 0.427 nan 8.270 nan 0.000 0.455 145 V N 4.411 124.366 119.914 0.069 0.000 2.581 145 V HA 0.334 4.454 4.120 0.000 0.000 0.303 145 V C -0.229 175.909 176.094 0.073 0.000 1.041 145 V CA -0.890 61.455 62.300 0.075 0.000 0.907 145 V CB 1.743 33.618 31.823 0.087 0.000 0.994 145 V HN 0.664 nan 8.190 nan 0.000 0.442 146 K N 4.108 124.546 120.400 0.063 0.000 2.234 146 K HA 0.548 4.868 4.320 0.000 0.000 0.277 146 K C -0.790 175.848 176.600 0.063 0.000 1.038 146 K CA -0.556 55.770 56.287 0.065 0.000 0.888 146 K CB 0.803 33.337 32.500 0.057 0.000 1.091 146 K HN 0.638 nan 8.250 nan 0.000 0.467 147 I N 4.236 124.852 120.570 0.078 0.000 2.452 147 I HA -0.012 4.158 4.170 0.000 0.000 0.287 147 I C 1.104 177.262 176.117 0.069 0.000 1.079 147 I CA 0.005 61.351 61.300 0.077 0.000 1.387 147 I CB 1.210 39.265 38.000 0.091 0.000 1.404 147 I HN 0.773 nan 8.210 nan 0.000 0.522 148 E N 4.434 124.668 120.200 0.057 0.000 2.132 148 E HA 0.206 4.556 4.350 0.000 0.000 0.193 148 E C 0.575 177.206 176.600 0.052 0.000 0.951 148 E CA 0.394 56.824 56.400 0.050 0.000 0.843 148 E CB 0.476 30.199 29.700 0.038 0.000 0.807 148 E HN 0.699 nan 8.360 nan 0.000 0.467 149 G N -1.073 107.758 108.800 0.052 0.000 2.571 149 G HA2 0.494 4.454 3.960 0.000 0.000 0.304 149 G HA3 0.494 4.454 3.960 0.000 0.000 0.304 149 G C -1.206 173.721 174.900 0.045 0.000 1.314 149 G CA -0.561 44.567 45.100 0.047 0.000 0.975 149 G HN 0.160 nan 8.290 nan 0.000 0.485 150 C N 1.413 120.729 119.300 0.027 0.000 2.298 150 C HA 0.643 5.104 4.460 0.000 0.000 0.323 150 C C 0.008 175.003 174.990 0.008 0.000 1.284 150 C CA -0.494 58.526 59.018 0.004 0.000 1.577 150 C CB -0.540 27.172 27.740 -0.046 0.000 2.249 150 C HN 0.546 nan 8.230 nan 0.000 0.497 151 I N 3.497 124.085 120.570 0.029 0.000 2.418 151 I HA 0.372 4.542 4.170 0.000 0.000 0.287 151 I C 0.335 176.469 176.117 0.027 0.000 1.008 151 I CA 0.141 61.464 61.300 0.038 0.000 1.104 151 I CB 1.532 39.576 38.000 0.073 0.000 1.264 151 I HN 0.682 nan 8.210 nan 0.000 0.438 152 S N 4.986 120.682 115.700 -0.006 0.000 2.541 152 S HA 0.645 5.116 4.470 0.000 0.000 0.283 152 S C -0.455 174.140 174.600 -0.008 0.000 1.196 152 S CA -0.552 57.627 58.200 -0.036 0.000 1.062 152 S CB 2.473 65.634 63.200 -0.066 0.000 1.009 152 S HN 0.726 nan 8.310 nan 0.000 0.502 153 Q N 0.990 120.777 119.800 -0.021 0.000 3.331 153 Q HA 0.510 4.850 4.340 0.000 0.000 0.279 153 Q C 0.915 176.893 176.000 -0.037 0.000 1.025 153 Q CA -0.805 55.001 55.803 0.004 0.000 0.743 153 Q CB 0.738 29.524 28.738 0.081 0.000 2.725 153 Q HN 0.536 nan 8.270 nan 0.000 0.380 154 V N 0.147 120.046 119.914 -0.024 0.000 2.232 154 V HA -0.115 4.005 4.120 0.000 0.000 0.239 154 V C 1.284 177.328 176.094 -0.083 0.000 1.040 154 V CA 1.995 64.270 62.300 -0.042 0.000 0.996 154 V CB -0.394 31.417 31.823 -0.020 0.000 0.638 154 V HN 0.837 nan 8.190 nan 0.000 0.453 155 S N -1.303 114.347 115.700 -0.083 0.000 2.624 155 S HA 0.466 4.936 4.470 0.000 0.000 0.246 155 S C -0.008 174.468 174.600 -0.206 0.000 1.072 155 S CA -0.357 57.758 58.200 -0.142 0.000 1.045 155 S CB 0.356 63.508 63.200 -0.079 0.000 0.851 155 S HN 0.341 nan 8.310 nan 0.000 0.480 156 S N 0.738 116.310 115.700 -0.214 0.000 2.537 156 S HA 0.622 5.092 4.470 0.000 0.000 0.270 156 S C -1.147 173.272 174.600 -0.302 0.000 1.142 156 S CA -0.751 57.307 58.200 -0.236 0.000 0.870 156 S CB 1.353 64.504 63.200 -0.081 0.000 1.112 156 S HN 0.443 nan 8.310 nan 0.000 0.466 157 I N 3.003 123.418 120.570 -0.260 0.000 2.465 157 I HA 0.482 4.652 4.170 0.000 0.000 0.291 157 I C -0.690 175.220 176.117 -0.345 0.000 1.014 157 I CA -0.583 60.598 61.300 -0.199 0.000 1.093 157 I CB 1.493 39.472 38.000 -0.035 0.000 1.267 157 I HN 0.553 nan 8.210 nan 0.000 0.431 158 H N 4.087 123.201 119.070 0.074 0.000 2.731 158 H HA 0.831 5.387 4.556 -0.000 0.000 0.368 158 H C -0.808 174.556 175.328 0.060 0.000 1.168 158 H CA -0.990 55.105 56.048 0.078 0.000 1.181 158 H CB 2.327 32.130 29.762 0.067 0.000 1.743 158 H HN 0.658 nan 8.280 nan 0.000 0.547 159 A N 1.886 124.830 122.820 0.208 0.000 2.475 159 A HA 0.556 4.876 4.320 0.000 0.000 0.301 159 A C -0.710 176.965 177.584 0.150 0.000 1.059 159 A CA -0.710 51.410 52.037 0.137 0.000 0.710 159 A CB 1.068 20.126 19.000 0.097 0.000 1.288 159 A HN 0.571 nan 8.150 nan 0.000 0.408 160 I N 2.129 122.768 120.570 0.115 0.000 2.325 160 I HA 0.492 4.662 4.170 0.000 0.000 0.291 160 I C 0.946 177.092 176.117 0.048 0.000 1.019 160 I CA -0.027 61.334 61.300 0.102 0.000 1.302 160 I CB 1.488 39.544 38.000 0.093 0.000 1.401 160 I HN 0.696 nan 8.210 nan 0.000 0.485 161 G N 3.718 112.517 108.800 -0.002 0.000 2.471 161 G HA2 0.715 4.675 3.960 0.000 0.000 0.332 161 G HA3 0.715 4.675 3.960 0.000 0.000 0.332 161 G C -0.889 173.972 174.900 -0.065 0.000 1.176 161 G CA -0.483 44.606 45.100 -0.018 0.000 0.949 161 G HN 0.628 nan 8.290 nan 0.000 0.488 162 S N -1.164 114.518 115.700 -0.030 0.000 2.540 162 S HA 0.535 5.005 4.470 0.000 0.000 0.275 162 S C -0.089 174.506 174.600 -0.009 0.000 1.123 162 S CA -0.763 57.414 58.200 -0.037 0.000 0.907 162 S CB 1.533 64.726 63.200 -0.012 0.000 1.081 162 S HN 1.162 nan 8.310 nan 0.000 0.476 163 I N -1.180 119.380 120.570 -0.018 0.000 3.817 163 I HA 0.489 4.659 4.170 0.000 0.000 0.325 163 I C 1.184 177.304 176.117 0.005 0.000 1.550 163 I CA -0.632 60.675 61.300 0.012 0.000 1.100 163 I CB 0.327 38.352 38.000 0.041 0.000 1.216 163 I HN 0.637 nan 8.210 nan 0.000 0.481 164 K N 1.543 121.942 120.400 -0.002 0.000 2.155 164 K HA 0.067 4.387 4.320 0.000 0.000 0.203 164 K C 0.697 177.298 176.600 0.001 0.000 1.052 164 K CA 0.748 57.034 56.287 -0.001 0.000 0.948 164 K CB 0.345 32.845 32.500 -0.000 0.000 0.728 164 K HN 0.385 nan 8.250 nan 0.000 0.448 165 E N 1.877 122.084 120.200 0.012 0.000 2.392 165 E HA -0.004 4.346 4.350 0.000 0.000 0.256 165 E C -0.334 176.264 176.600 -0.002 0.000 1.145 165 E CA 0.007 56.418 56.400 0.017 0.000 0.929 165 E CB 0.411 30.139 29.700 0.047 0.000 0.998 165 E HN 0.178 nan 8.360 nan 0.000 0.442 166 D N -0.433 119.945 120.400 -0.037 0.000 2.360 166 D HA 0.026 4.666 4.640 0.000 0.000 0.242 166 D C 0.355 176.614 176.300 -0.067 0.000 1.184 166 D CA 0.122 54.009 54.000 -0.189 0.000 0.930 166 D CB 0.283 40.820 40.800 -0.438 0.000 1.161 166 D HN 0.499 nan 8.370 nan 0.000 0.447 167 Y N -2.812 117.494 120.300 0.011 0.000 4.916 167 Y HA -0.333 4.217 4.550 0.000 0.000 0.247 167 Y C 0.970 176.877 175.900 0.012 0.000 0.962 167 Y CA 0.091 58.197 58.100 0.010 0.000 1.933 167 Y CB -1.600 36.866 38.460 0.009 0.000 1.451 167 Y HN 0.257 nan 8.280 nan 0.000 0.539 168 L N -1.470 119.818 121.223 0.108 0.000 2.812 168 L HA 0.694 5.034 4.340 0.000 0.000 0.172 168 L C 1.875 178.772 176.870 0.045 0.000 1.892 168 L CA 0.220 55.106 54.840 0.076 0.000 2.525 168 L CB -0.338 41.761 42.059 0.065 0.000 2.930 168 L HN 0.297 nan 8.230 nan 0.000 0.625 169 G N -0.338 108.486 108.800 0.039 0.000 2.720 169 G HA2 -0.233 3.727 3.960 0.000 0.000 0.293 169 G HA3 -0.233 3.727 3.960 0.000 0.000 0.293 169 G C -0.200 174.708 174.900 0.013 0.000 1.256 169 G CA 0.118 45.236 45.100 0.029 0.000 0.974 169 G HN 1.050 nan 8.290 nan 0.000 0.551 170 A N -0.543 122.279 122.820 0.003 0.000 2.384 170 A HA 0.890 5.210 4.320 0.000 0.000 0.312 170 A C -0.106 177.478 177.584 -0.001 0.000 1.113 170 A CA -0.187 51.842 52.037 -0.012 0.000 0.779 170 A CB 1.189 20.174 19.000 -0.024 0.000 1.307 170 A HN 1.151 nan 8.150 nan 0.000 0.436 171 I N 0.000 120.565 120.570 -0.008 0.000 2.984 171 I HA 0.000 4.170 4.170 0.000 0.000 0.288 171 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 171 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494