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 1sr5_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.137 176.117 0.033 0.000 1.063 16 I CA 0.000 61.317 61.300 0.028 0.000 1.566 16 I CB 0.000 38.007 38.000 0.011 0.000 1.214 17 V N 5.545 125.486 119.914 0.045 0.000 2.585 17 V HA 0.073 4.194 4.120 0.002 0.000 0.296 17 V C 1.012 177.137 176.094 0.052 0.000 1.035 17 V CA 0.451 62.778 62.300 0.045 0.000 1.084 17 V CB 0.752 32.603 31.823 0.046 0.000 0.953 17 V HN 0.942 nan 8.190 nan 0.000 0.483 18 E N 2.345 122.570 120.200 0.042 0.000 2.722 18 E HA -0.195 4.156 4.350 0.002 0.000 0.265 18 E C 0.728 177.357 176.600 0.047 0.000 1.081 18 E CA 0.996 57.422 56.400 0.044 0.000 0.781 18 E CB -1.176 28.557 29.700 0.056 0.000 1.372 18 E HN 1.024 nan 8.360 nan 0.000 0.423 19 G N -1.054 107.767 108.800 0.035 0.000 2.783 19 G HA2 0.668 4.629 3.960 0.002 0.000 0.182 19 G HA3 0.668 4.629 3.960 0.002 0.000 0.182 19 G C -0.159 174.749 174.900 0.013 0.000 1.516 19 G CA 0.307 45.423 45.100 0.025 0.000 1.079 19 G HN 0.818 nan 8.290 nan 0.000 0.573 20 S N -1.485 114.213 115.700 -0.003 0.000 2.586 20 S HA 0.316 4.787 4.470 0.002 0.000 0.277 20 S C -2.022 172.569 174.600 -0.015 0.000 1.131 20 S CA -0.870 57.328 58.200 -0.003 0.000 0.848 20 S CB 1.485 64.687 63.200 0.003 0.000 1.091 20 S HN 0.354 nan 8.310 nan 0.000 0.453 21 D N 1.951 122.351 120.400 -0.001 0.000 2.520 21 D HA 0.470 5.111 4.640 0.002 0.000 0.243 21 D C 0.779 177.093 176.300 0.022 0.000 1.160 21 D CA 0.920 54.928 54.000 0.014 0.000 0.877 21 D CB 0.532 41.361 40.800 0.049 0.000 1.150 21 D HN 0.896 nan 8.370 nan 0.000 0.494 22 A N 3.426 126.256 122.820 0.016 0.000 2.386 22 A HA 0.208 4.529 4.320 0.002 0.000 0.246 22 A C 0.620 178.240 177.584 0.060 0.000 1.089 22 A CA -0.329 51.708 52.037 -0.001 0.000 0.790 22 A CB 0.384 19.348 19.000 -0.060 0.000 1.042 22 A HN 0.581 nan 8.150 nan 0.000 0.497 23 E N 0.150 120.324 120.200 -0.043 0.000 2.312 23 E HA 0.323 4.674 4.350 0.002 0.000 0.259 23 E C -0.401 176.088 176.600 -0.186 0.000 1.122 23 E CA -0.821 55.517 56.400 -0.105 0.000 0.922 23 E CB 0.604 30.244 29.700 -0.100 0.000 1.109 23 E HN 0.463 nan 8.360 nan 0.000 0.442 24 I N 1.543 121.958 120.570 -0.258 0.000 2.618 24 I HA 0.007 4.178 4.170 0.002 0.000 0.284 24 I C 1.453 177.503 176.117 -0.112 0.000 1.146 24 I CA 0.843 62.000 61.300 -0.239 0.000 1.425 24 I CB -0.460 37.439 38.000 -0.168 0.000 1.383 24 I HN 0.919 nan 8.210 nan 0.000 0.562 25 G N 5.513 114.282 108.800 -0.051 0.000 2.187 25 G HA2 -0.356 3.605 3.960 0.002 0.000 0.261 25 G HA3 -0.356 3.605 3.960 0.002 0.000 0.261 25 G C 0.955 175.683 174.900 -0.286 0.000 1.000 25 G CA 0.717 45.745 45.100 -0.120 0.000 0.718 25 G HN 0.688 nan 8.290 nan 0.000 0.519 26 M N -0.281 119.147 119.600 -0.286 0.000 2.492 26 M HA 0.318 4.799 4.480 0.002 0.000 0.262 26 M C 1.159 177.088 176.300 -0.618 0.000 1.090 26 M CA 1.716 56.791 55.300 -0.375 0.000 1.110 26 M CB 0.323 32.767 32.600 -0.259 0.000 1.407 26 M HN 0.233 nan 8.290 nan 0.000 0.470 27 S N 0.004 115.277 115.700 -0.711 0.000 2.486 27 S HA 0.296 4.767 4.470 0.002 0.000 0.144 27 S C -2.147 171.704 174.600 -1.247 0.000 1.542 27 S CA -1.125 56.367 58.200 -1.180 0.000 1.262 27 S CB 0.476 63.285 63.200 -0.651 0.000 1.462 27 S HN 0.097 nan 8.310 nan 0.000 0.381 28 P HA -0.168 nan 4.420 nan 0.000 0.219 28 P C 1.106 178.205 177.300 -0.336 0.000 1.161 28 P CA 1.779 64.519 63.100 -0.599 0.000 0.909 28 P CB -0.190 31.235 31.700 -0.459 0.000 0.793 29 W N -0.815 120.483 121.300 -0.004 0.000 2.421 29 W HA -0.008 4.653 4.660 0.001 0.000 0.270 29 W C 0.761 177.331 176.519 0.085 0.000 1.233 29 W CA -0.232 57.135 57.345 0.035 0.000 1.226 29 W CB -2.036 27.447 29.460 0.037 0.000 1.121 29 W HN -0.075 nan 8.180 nan 0.000 0.579 30 Q N 1.873 121.678 119.800 0.010 0.000 2.262 30 Q HA 0.198 4.539 4.340 0.002 0.000 0.298 30 Q C -0.929 175.248 176.000 0.296 0.000 1.083 30 Q CA 0.471 56.361 55.803 0.144 0.000 0.962 30 Q CB 0.496 29.200 28.738 -0.058 0.000 1.104 30 Q HN 0.129 nan 8.270 nan 0.000 0.376 31 V N 6.302 126.432 119.914 0.361 0.000 2.638 31 V HA 0.437 4.558 4.120 0.002 0.000 0.306 31 V C -0.249 176.071 176.094 0.377 0.000 1.052 31 V CA -0.856 61.643 62.300 0.331 0.000 0.885 31 V CB 1.684 33.661 31.823 0.256 0.000 0.999 31 V HN 0.926 nan 8.190 nan 0.000 0.424 32 M N 4.853 124.615 119.600 0.271 0.000 2.300 32 M HA 0.691 5.172 4.480 0.002 0.000 0.348 32 M C -1.098 175.352 176.300 0.249 0.000 1.151 32 M CA -0.372 55.054 55.300 0.208 0.000 1.046 32 M CB 1.987 34.510 32.600 -0.128 0.000 1.647 32 M HN 0.535 nan 8.290 nan 0.000 0.451 33 L N 4.282 125.623 121.223 0.197 0.000 2.276 33 L HA 0.531 4.872 4.340 0.002 0.000 0.286 33 L C -1.546 175.425 176.870 0.169 0.000 1.024 33 L CA -0.485 54.475 54.840 0.200 0.000 0.826 33 L CB 0.608 42.743 42.059 0.128 0.000 1.211 33 L HN 0.754 nan 8.230 nan 0.000 0.422 34 F N 3.866 123.809 119.950 -0.011 0.000 2.362 34 F HA 0.568 5.096 4.527 0.002 0.000 0.340 34 F C 0.950 176.742 175.800 -0.013 0.000 1.088 34 F CA -0.524 57.463 58.000 -0.022 0.000 1.096 34 F CB 0.675 39.655 39.000 -0.034 0.000 1.486 34 F HN 0.481 nan 8.300 nan 0.000 0.500 35 R N -0.677 119.956 120.500 0.221 0.000 3.310 35 R HA 0.682 5.023 4.340 0.002 0.000 0.214 35 R C -0.844 175.524 176.300 0.113 0.000 1.680 35 R CA -0.612 55.554 56.100 0.110 0.000 0.927 35 R CB -0.073 30.257 30.300 0.050 0.000 2.186 35 R HN 0.523 nan 8.270 nan 0.000 0.538 36 S N 0.564 116.282 115.700 0.030 0.000 2.545 36 S HA 0.279 4.750 4.470 0.002 0.000 0.275 36 S C -1.845 172.766 174.600 0.018 0.000 1.299 36 S CA -1.133 57.081 58.200 0.024 0.000 1.048 36 S CB 0.902 64.108 63.200 0.010 0.000 0.938 36 S HN 0.560 nan 8.310 nan 0.000 0.496 37 P HA 0.117 nan 4.420 nan 0.000 0.254 37 P C -0.316 177.007 177.300 0.038 0.000 1.631 37 P CA -0.123 62.988 63.100 0.020 0.000 0.861 37 P CB -0.635 31.071 31.700 0.011 0.000 1.663 38 Q N 1.195 121.032 119.800 0.061 0.000 2.670 38 Q HA -0.220 4.121 4.340 0.002 0.000 0.186 38 Q C -0.648 175.441 176.000 0.148 0.000 1.417 38 Q CA 1.092 56.969 55.803 0.124 0.000 0.634 38 Q CB -0.600 28.193 28.738 0.091 0.000 0.753 38 Q HN 0.652 nan 8.270 nan 0.000 0.313 39 E N 3.438 123.727 120.200 0.148 0.000 2.552 39 E HA 0.283 4.634 4.350 0.002 0.000 0.297 39 E C -1.394 174.991 176.600 -0.358 0.000 1.038 39 E CA -0.855 55.523 56.400 -0.037 0.000 0.856 39 E CB 0.567 30.241 29.700 -0.042 0.000 1.222 39 E HN 0.404 nan 8.360 nan 0.000 0.422 40 L N 3.674 124.397 121.223 -0.834 0.000 2.536 40 L HA 0.057 4.398 4.340 0.002 0.000 0.294 40 L C 0.134 176.758 176.870 -0.410 0.000 1.257 40 L CA 1.347 55.603 54.840 -0.973 0.000 0.850 40 L CB 0.337 41.916 42.059 -0.801 0.000 1.105 40 L HN 0.711 nan 8.230 nan 0.000 0.517 41 L N 2.210 123.260 121.223 -0.289 0.000 3.859 41 L HA 0.512 4.853 4.340 0.002 0.000 0.385 41 L C -0.640 176.186 176.870 -0.075 0.000 1.296 41 L CA -0.385 54.372 54.840 -0.139 0.000 1.178 41 L CB -0.046 41.947 42.059 -0.109 0.000 1.409 41 L HN 0.657 nan 8.230 nan 0.000 0.600 42 c N -1.149 117.427 118.600 -0.040 0.000 2.873 42 c HA 0.679 5.250 4.570 0.002 0.000 0.316 42 c C 0.412 174.575 174.090 0.122 0.000 1.294 42 c CA -0.437 55.911 56.329 0.032 0.000 1.222 42 c CB 0.833 43.350 42.510 0.012 0.000 1.309 42 c HN 0.739 nan 8.230 nan 0.000 0.460 43 G N -0.031 108.866 108.800 0.162 0.000 2.489 43 G HA2 0.996 4.956 3.960 0.002 0.000 0.327 43 G HA3 0.996 4.956 3.960 0.002 0.000 0.327 43 G C -0.970 174.060 174.900 0.217 0.000 1.189 43 G CA 0.280 45.525 45.100 0.242 0.000 0.962 43 G HN 1.825 nan 8.290 nan 0.000 0.486 44 A N -0.257 122.717 122.820 0.256 0.000 2.612 44 A HA 0.846 5.167 4.320 0.002 0.000 0.293 44 A C -0.070 177.679 177.584 0.276 0.000 1.075 44 A CA 0.033 52.215 52.037 0.242 0.000 0.680 44 A CB 1.145 20.279 19.000 0.223 0.000 1.279 44 A HN 1.821 nan 8.150 nan 0.000 0.411 45 S N -0.411 115.452 115.700 0.272 0.000 2.767 45 S HA 0.831 5.302 4.470 0.002 0.000 0.300 45 S C -0.832 173.941 174.600 0.288 0.000 1.123 45 S CA -0.605 57.780 58.200 0.308 0.000 0.992 45 S CB 1.413 64.768 63.200 0.259 0.000 1.138 45 S HN 1.707 nan 8.310 nan 0.000 0.550 46 L N 1.204 122.613 121.223 0.310 0.000 2.377 46 L HA 0.521 4.862 4.340 0.002 0.000 0.270 46 L C 0.089 177.100 176.870 0.234 0.000 0.991 46 L CA -0.641 54.361 54.840 0.269 0.000 0.851 46 L CB 0.912 43.120 42.059 0.248 0.000 1.218 46 L HN 0.850 nan 8.230 nan 0.000 0.420 47 I N 1.393 122.103 120.570 0.233 0.000 3.793 47 I HA 0.386 4.557 4.170 0.002 0.000 0.315 47 I C 0.369 176.618 176.117 0.219 0.000 1.275 47 I CA 0.348 61.760 61.300 0.187 0.000 1.214 47 I CB -0.132 37.960 38.000 0.153 0.000 1.018 47 I HN 0.585 nan 8.210 nan 0.000 0.439 48 S N 0.469 116.347 115.700 0.298 0.000 2.627 48 S HA 0.093 4.564 4.470 0.002 0.000 0.268 48 S C 0.082 174.945 174.600 0.439 0.000 1.130 48 S CA -0.125 58.294 58.200 0.366 0.000 0.819 48 S CB 0.910 64.322 63.200 0.355 0.000 1.100 48 S HN 0.318 nan 8.310 nan 0.000 0.465 49 D N 0.525 121.205 120.400 0.466 0.000 2.411 49 D HA -0.140 4.501 4.640 0.002 0.000 0.226 49 D C 1.005 177.404 176.300 0.164 0.000 0.988 49 D CA 1.153 55.349 54.000 0.326 0.000 0.938 49 D CB -0.327 40.334 40.800 -0.232 0.000 0.883 49 D HN 0.776 nan 8.370 nan 0.000 0.525 50 R N -2.259 118.325 120.500 0.139 0.000 2.518 50 R HA 0.246 4.587 4.340 0.002 0.000 0.419 50 R C -1.150 175.029 176.300 -0.202 0.000 0.902 50 R CA -0.751 55.316 56.100 -0.055 0.000 1.146 50 R CB -0.764 29.429 30.300 -0.178 0.000 1.652 50 R HN -0.005 nan 8.270 nan 0.000 0.555 51 W N 1.249 122.612 121.300 0.104 0.000 2.715 51 W HA 0.493 5.154 4.660 0.002 0.000 0.331 51 W C -0.799 175.792 176.519 0.121 0.000 1.031 51 W CA -0.852 56.547 57.345 0.091 0.000 1.237 51 W CB 2.291 31.782 29.460 0.051 0.000 1.378 51 W HN -0.247 nan 8.180 nan 0.000 0.454 52 V N 5.175 125.325 119.914 0.393 0.000 2.398 52 V HA 0.359 4.480 4.120 0.002 0.000 0.286 52 V C -0.489 175.794 176.094 0.315 0.000 1.026 52 V CA -1.001 61.483 62.300 0.307 0.000 0.868 52 V CB 1.226 33.193 31.823 0.240 0.000 0.982 52 V HN 0.345 nan 8.190 nan 0.000 0.443 53 L N 4.972 126.360 121.223 0.276 0.000 2.265 53 L HA 0.717 5.058 4.340 0.002 0.000 0.288 53 L C 0.202 177.216 176.870 0.241 0.000 1.058 53 L CA 1.088 56.084 54.840 0.259 0.000 0.809 53 L CB 1.488 43.684 42.059 0.229 0.000 1.179 53 L HN 0.868 nan 8.230 nan 0.000 0.429 54 T N 3.292 117.985 114.554 0.232 0.000 2.742 54 T HA 0.832 5.183 4.350 0.002 0.000 0.282 54 T C -1.076 173.721 174.700 0.162 0.000 1.025 54 T CA -0.198 62.016 62.100 0.190 0.000 1.020 54 T CB 1.368 70.334 68.868 0.163 0.000 1.317 54 T HN 0.760 nan 8.240 nan 0.000 0.538 55 A N 1.104 123.995 122.820 0.118 0.000 2.289 55 A HA 0.707 5.028 4.320 0.002 0.000 0.298 55 A C 1.495 179.088 177.584 0.016 0.000 1.208 55 A CA 0.174 52.267 52.037 0.094 0.000 0.845 55 A CB 0.075 19.154 19.000 0.132 0.000 1.125 55 A HN 1.246 nan 8.150 nan 0.000 0.517 56 A N 2.207 124.978 122.820 -0.081 0.000 1.879 56 A HA -0.306 4.015 4.320 0.002 0.000 0.222 56 A C 1.897 179.351 177.584 -0.217 0.000 1.368 56 A CA 2.320 54.163 52.037 -0.323 0.000 0.707 56 A CB -1.393 17.035 19.000 -0.954 0.000 0.846 56 A HN 1.396 nan 8.150 nan 0.000 0.468 57 H N -1.047 117.891 119.070 -0.220 0.000 2.568 57 H HA -0.014 4.543 4.556 0.002 0.000 0.281 57 H C 1.784 177.121 175.328 0.014 0.000 1.028 57 H CA 1.175 57.228 56.048 0.008 0.000 1.199 57 H CB -1.110 28.745 29.762 0.156 0.000 1.352 57 H HN 0.421 nan 8.280 nan 0.000 0.605 58 c N 0.660 119.041 118.600 -0.365 0.000 2.450 58 c HA 0.190 4.761 4.570 0.002 0.000 0.279 58 c C 1.545 175.545 174.090 -0.149 0.000 1.335 58 c CA -0.087 56.049 56.329 -0.320 0.000 1.749 58 c CB -0.606 41.816 42.510 -0.148 0.000 1.963 58 c HN 0.378 nan 8.230 nan 0.000 0.501 59 L N -0.097 121.076 121.223 -0.084 0.000 2.376 59 L HA 0.447 4.788 4.340 0.002 0.000 0.267 59 L C 0.697 177.553 176.870 -0.023 0.000 1.035 59 L CA -0.258 54.564 54.840 -0.031 0.000 0.800 59 L CB 1.034 43.098 42.059 0.007 0.000 1.290 59 L HN 0.111 nan 8.230 nan 0.000 0.462 60 T N -3.597 110.959 114.554 0.002 0.000 2.844 60 T HA 0.296 4.647 4.350 0.002 0.000 0.274 60 T C 0.748 175.450 174.700 0.003 0.000 0.991 60 T CA -0.726 61.373 62.100 -0.002 0.000 0.983 60 T CB 1.020 69.883 68.868 -0.009 0.000 1.310 60 T HN 0.504 nan 8.240 nan 0.000 0.596 61 E N 1.318 121.513 120.200 -0.009 0.000 2.049 61 E HA -0.181 4.170 4.350 0.002 0.000 0.198 61 E C 1.243 177.845 176.600 0.004 0.000 1.007 61 E CA 1.940 58.337 56.400 -0.005 0.000 0.809 61 E CB -0.307 29.381 29.700 -0.021 0.000 0.749 61 E HN 0.811 nan 8.360 nan 0.000 0.450 62 N N -0.385 118.315 118.700 -0.000 0.000 2.389 62 N HA 0.070 4.811 4.740 0.002 0.000 0.260 62 N C -0.388 175.125 175.510 0.005 0.000 1.191 62 N CA -0.119 52.932 53.050 0.002 0.000 0.885 62 N CB 0.726 39.211 38.487 -0.004 0.000 1.162 62 N HN -0.070 nan 8.380 nan 0.000 0.512 63 D N 0.569 120.975 120.400 0.010 0.000 2.379 63 D HA 0.125 4.766 4.640 0.002 0.000 0.208 63 D C 0.278 176.594 176.300 0.026 0.000 1.065 63 D CA 0.354 54.362 54.000 0.013 0.000 0.848 63 D CB 0.610 41.414 40.800 0.008 0.000 0.949 63 D HN 0.369 nan 8.370 nan 0.000 0.509 64 L N -1.325 119.919 121.223 0.034 0.000 2.491 64 L HA 0.684 5.025 4.340 0.002 0.000 0.254 64 L C -1.011 175.892 176.870 0.054 0.000 1.048 64 L CA -1.486 53.389 54.840 0.057 0.000 0.855 64 L CB 0.750 42.848 42.059 0.065 0.000 1.466 64 L HN -0.232 nan 8.230 nan 0.000 0.409 65 L N -0.747 120.522 121.223 0.077 0.000 2.357 65 L HA 1.061 5.402 4.340 0.002 0.000 0.244 65 L C -0.523 176.398 176.870 0.084 0.000 1.115 65 L CA -1.051 53.817 54.840 0.047 0.000 0.919 65 L CB 1.323 43.375 42.059 -0.011 0.000 1.532 65 L HN 0.900 nan 8.230 nan 0.000 0.416 66 V N -2.161 117.782 119.914 0.047 0.000 2.925 66 V HA 0.775 4.896 4.120 0.002 0.000 0.311 66 V C -0.756 175.343 176.094 0.009 0.000 1.104 66 V CA -0.765 61.587 62.300 0.087 0.000 0.954 66 V CB 1.898 33.788 31.823 0.113 0.000 1.022 66 V HN 0.871 nan 8.190 nan 0.000 0.427 67 R N 3.049 123.558 120.500 0.016 0.000 2.337 67 R HA 0.754 5.095 4.340 0.002 0.000 0.319 67 R C -0.827 175.490 176.300 0.028 0.000 0.954 67 R CA -0.426 55.640 56.100 -0.056 0.000 0.840 67 R CB 1.380 31.567 30.300 -0.188 0.000 1.164 67 R HN 0.852 nan 8.270 nan 0.000 0.472 68 I N 1.801 122.398 120.570 0.045 0.000 2.488 68 I HA 0.358 4.529 4.170 0.002 0.000 0.299 68 I C 0.974 177.140 176.117 0.082 0.000 0.984 68 I CA -0.612 60.745 61.300 0.094 0.000 1.250 68 I CB 1.834 39.901 38.000 0.112 0.000 1.389 68 I HN 0.812 nan 8.210 nan 0.000 0.488 69 G N 3.694 112.565 108.800 0.119 0.000 2.359 69 G HA2 -0.262 3.699 3.960 0.002 0.000 0.298 69 G HA3 -0.262 3.699 3.960 0.002 0.000 0.298 69 G C -0.258 174.681 174.900 0.065 0.000 1.030 69 G CA -0.012 45.154 45.100 0.110 0.000 1.149 69 G HN 0.680 nan 8.290 nan 0.000 0.512 70 K N -1.005 119.472 120.400 0.128 0.000 2.259 70 K HA 0.552 4.873 4.320 0.002 0.000 0.252 70 K C 0.766 177.545 176.600 0.300 0.000 0.936 70 K CA -0.865 55.476 56.287 0.089 0.000 0.810 70 K CB 1.189 33.663 32.500 -0.043 0.000 1.143 70 K HN 0.398 nan 8.250 nan 0.000 0.427 71 H N 0.911 120.043 119.070 0.104 0.000 2.615 71 H HA 0.110 4.667 4.556 0.002 0.000 0.275 71 H C 1.544 177.043 175.328 0.284 0.000 0.981 71 H CA 1.516 57.672 56.048 0.178 0.000 1.252 71 H CB 0.493 30.267 29.762 0.020 0.000 1.447 71 H HN 0.520 nan 8.280 nan 0.000 0.498 72 S N -0.397 115.250 115.700 -0.088 0.000 2.315 72 S HA 0.100 4.571 4.470 0.002 0.000 0.196 72 S C 1.794 176.414 174.600 0.032 0.000 1.045 72 S CA 1.326 59.449 58.200 -0.129 0.000 1.055 72 S CB 0.176 63.366 63.200 -0.017 0.000 0.963 72 S HN 0.555 nan 8.310 nan 0.000 0.439 73 R N -1.819 118.635 120.500 -0.077 0.000 1.778 73 R HA -0.069 4.272 4.340 0.002 0.000 0.029 73 R C 1.729 177.941 176.300 -0.148 0.000 0.821 73 R CA 1.239 57.206 56.100 -0.221 0.000 3.483 73 R CB -1.016 29.258 30.300 -0.042 0.000 0.790 73 R HN 0.617 nan 8.270 nan 0.000 0.574 74 T N -1.399 113.123 114.554 -0.053 0.000 3.138 74 T HA 0.384 4.735 4.350 0.002 0.000 0.245 74 T C 0.710 175.419 174.700 0.014 0.000 0.982 74 T CA -0.322 61.773 62.100 -0.008 0.000 1.134 74 T CB 0.054 68.925 68.868 0.004 0.000 1.032 74 T HN 0.069 nan 8.240 nan 0.000 0.442 75 R N 1.301 121.810 120.500 0.014 0.000 2.538 75 R HA 0.139 4.480 4.340 0.002 0.000 0.273 75 R C 0.037 176.363 176.300 0.043 0.000 0.967 75 R CA -0.031 56.090 56.100 0.034 0.000 1.101 75 R CB -0.011 30.301 30.300 0.021 0.000 0.908 75 R HN 0.492 nan 8.270 nan 0.000 0.411 76 Y N 2.558 122.831 120.300 -0.045 0.000 2.455 76 Y HA 0.288 4.839 4.550 0.002 0.000 0.398 76 Y C -0.195 175.673 175.900 -0.053 0.000 1.386 76 Y CA -0.151 57.914 58.100 -0.058 0.000 1.816 76 Y CB 0.650 39.076 38.460 -0.057 0.000 1.740 76 Y HN 0.476 nan 8.280 nan 0.000 0.612 77 R N 0.349 120.531 120.500 -0.530 0.000 2.594 77 R HA 0.295 4.636 4.340 0.002 0.000 0.265 77 R C -0.785 175.408 176.300 -0.179 0.000 1.070 77 R CA -0.867 55.064 56.100 -0.282 0.000 0.909 77 R CB -0.512 29.814 30.300 0.042 0.000 1.243 77 R HN 0.830 nan 8.270 nan 0.000 0.455 78 N N -0.256 118.387 118.700 -0.094 0.000 2.900 78 N HA -0.240 4.500 4.740 0.002 0.000 0.240 78 N C 0.328 175.808 175.510 -0.050 0.000 0.953 78 N CA 1.465 54.494 53.050 -0.034 0.000 0.950 78 N CB -0.847 37.639 38.487 -0.003 0.000 1.102 78 N HN 0.653 nan 8.380 nan 0.000 0.593 79 I N 0.305 120.769 120.570 -0.176 0.000 3.136 79 I HA 0.006 4.177 4.170 0.002 0.000 0.262 79 I C 1.111 177.133 176.117 -0.158 0.000 1.132 79 I CA 0.096 61.255 61.300 -0.235 0.000 1.450 79 I CB 0.088 37.768 38.000 -0.534 0.000 1.315 79 I HN 0.186 nan 8.210 nan 0.000 0.460 80 E N 2.826 122.885 120.200 -0.236 0.000 2.318 80 E HA 0.380 4.731 4.350 0.002 0.000 0.265 80 E C -0.811 175.747 176.600 -0.070 0.000 1.069 80 E CA -0.555 55.753 56.400 -0.154 0.000 0.893 80 E CB 1.169 30.734 29.700 -0.226 0.000 1.076 80 E HN 0.088 nan 8.360 nan 0.000 0.414 81 K N 2.092 122.485 120.400 -0.012 0.000 2.565 81 K HA 0.319 4.640 4.320 0.002 0.000 0.249 81 K C -1.083 175.525 176.600 0.013 0.000 0.958 81 K CA -0.754 55.546 56.287 0.022 0.000 0.806 81 K CB 1.591 34.121 32.500 0.050 0.000 1.194 81 K HN 0.415 nan 8.250 nan 0.000 0.434 82 I N 1.272 121.846 120.570 0.006 0.000 2.764 82 I HA 0.239 4.410 4.170 0.002 0.000 0.294 82 I C 0.352 176.464 176.117 -0.008 0.000 1.045 82 I CA 0.466 61.749 61.300 -0.028 0.000 1.340 82 I CB 1.562 39.533 38.000 -0.048 0.000 1.436 82 I HN 0.512 nan 8.210 nan 0.000 0.567 83 S N 5.055 120.748 115.700 -0.012 0.000 2.543 83 S HA 0.648 5.119 4.470 0.002 0.000 0.274 83 S C -0.909 173.691 174.600 -0.001 0.000 1.149 83 S CA -0.921 57.280 58.200 0.001 0.000 0.866 83 S CB 0.777 63.989 63.200 0.020 0.000 1.111 83 S HN 0.381 nan 8.310 nan 0.000 0.457 84 M N 3.246 122.843 119.600 -0.006 0.000 2.513 84 M HA 0.571 5.052 4.480 0.002 0.000 0.291 84 M C -0.717 175.582 176.300 -0.002 0.000 1.190 84 M CA -0.629 54.669 55.300 -0.004 0.000 0.960 84 M CB 0.367 32.961 32.600 -0.011 0.000 1.517 84 M HN 0.555 nan 8.290 nan 0.000 0.499 85 L N 0.691 121.916 121.223 0.003 0.000 2.329 85 L HA 0.325 4.666 4.340 0.002 0.000 0.279 85 L C 0.893 177.754 176.870 -0.014 0.000 1.014 85 L CA -0.330 54.510 54.840 -0.000 0.000 0.814 85 L CB 1.628 43.705 42.059 0.029 0.000 1.257 85 L HN 0.740 nan 8.230 nan 0.000 0.424 86 E N 1.821 122.000 120.200 -0.034 0.000 2.250 86 E HA 0.020 4.371 4.350 0.002 0.000 0.192 86 E C -0.253 176.340 176.600 -0.012 0.000 0.986 86 E CA 0.896 57.276 56.400 -0.033 0.000 0.849 86 E CB 0.508 30.171 29.700 -0.061 0.000 0.797 86 E HN 0.437 nan 8.360 nan 0.000 0.482 87 K N -0.500 119.905 120.400 0.009 0.000 2.610 87 K HA 0.299 4.620 4.320 0.002 0.000 0.267 87 K C -1.772 174.833 176.600 0.007 0.000 0.943 87 K CA -0.427 55.843 56.287 -0.028 0.000 0.862 87 K CB 0.877 33.380 32.500 0.005 0.000 1.376 87 K HN -0.079 nan 8.250 nan 0.000 0.412 88 I N 3.046 123.525 120.570 -0.152 0.000 2.676 88 I HA 0.394 4.565 4.170 0.002 0.000 0.309 88 I C -0.633 175.351 176.117 -0.221 0.000 0.990 88 I CA -0.565 60.729 61.300 -0.011 0.000 1.168 88 I CB 1.200 39.205 38.000 0.008 0.000 1.343 88 I HN 0.611 nan 8.210 nan 0.000 0.482 89 Y N 4.277 124.734 120.300 0.262 0.000 2.517 89 Y HA 0.328 4.879 4.550 0.002 0.000 0.346 89 Y C 0.022 176.189 175.900 0.445 0.000 1.113 89 Y CA -0.687 57.617 58.100 0.340 0.000 1.295 89 Y CB 0.696 39.356 38.460 0.334 0.000 1.094 89 Y HN 0.197 nan 8.280 nan 0.000 0.608 90 I N 1.736 122.522 120.570 0.360 0.000 2.779 90 I HA 0.000 4.171 4.170 0.002 0.000 0.285 90 I C 1.147 177.364 176.117 0.167 0.000 1.134 90 I CA -0.136 61.300 61.300 0.227 0.000 1.398 90 I CB 0.229 38.324 38.000 0.159 0.000 1.404 90 I HN 0.560 nan 8.210 nan 0.000 0.587 91 H N 7.543 126.442 119.070 -0.285 0.000 2.871 91 H HA 0.054 4.611 4.556 0.002 0.000 0.355 91 H C -1.561 173.656 175.328 -0.184 0.000 1.092 91 H CA -0.818 54.807 56.048 -0.704 0.000 1.420 91 H CB 1.409 30.712 29.762 -0.766 0.000 1.400 91 H HN 0.327 nan 8.280 nan 0.000 0.604 92 P HA -0.037 nan 4.420 nan 0.000 0.220 92 P C 0.188 177.603 177.300 0.192 0.000 1.152 92 P CA 1.090 64.231 63.100 0.068 0.000 0.812 92 P CB 0.469 32.174 31.700 0.009 0.000 0.792 93 R N -0.697 120.025 120.500 0.370 0.000 2.791 93 R HA 0.163 4.504 4.340 0.002 0.000 0.357 93 R C -0.085 176.262 176.300 0.079 0.000 1.173 93 R CA -0.630 55.572 56.100 0.171 0.000 1.060 93 R CB -0.596 29.776 30.300 0.119 0.000 1.406 93 R HN 0.105 nan 8.270 nan 0.000 0.580 94 Y N 1.909 122.222 120.300 0.020 0.000 2.640 94 Y HA 0.044 4.595 4.550 0.002 0.000 0.355 94 Y C 0.137 176.042 175.900 0.009 0.000 1.088 94 Y CA -1.130 56.956 58.100 -0.022 0.000 1.443 94 Y CB -0.327 38.178 38.460 0.074 0.000 1.224 94 Y HN 0.107 nan 8.280 nan 0.000 0.516 95 N N 7.528 126.091 118.700 -0.228 0.000 3.193 95 N HA -0.046 4.695 4.740 0.002 0.000 0.312 95 N C 0.290 175.454 175.510 -0.577 0.000 1.261 95 N CA -0.369 52.417 53.050 -0.441 0.000 1.208 95 N CB -0.088 38.224 38.487 -0.292 0.000 1.471 95 N HN 0.830 nan 8.380 nan 0.000 0.548 96 W N 3.260 124.048 121.300 -0.854 0.000 1.972 96 W HA 0.036 4.697 4.660 0.002 0.000 0.434 96 W C 0.438 176.742 176.519 -0.358 0.000 0.734 96 W CA -0.386 56.552 57.345 -0.678 0.000 2.466 96 W CB -0.840 28.102 29.460 -0.865 0.000 0.748 96 W HN 0.392 nan 8.180 nan 0.000 0.480 97 E N 2.373 122.325 120.200 -0.414 0.000 2.434 97 E HA -0.344 4.007 4.350 0.002 0.000 0.245 97 E C 0.529 176.942 176.600 -0.312 0.000 1.097 97 E CA 2.467 58.684 56.400 -0.305 0.000 1.123 97 E CB -0.950 28.590 29.700 -0.267 0.000 0.977 97 E HN 0.767 nan 8.360 nan 0.000 0.480 98 N N -1.013 117.489 118.700 -0.330 0.000 2.622 98 N HA 0.280 5.020 4.740 0.002 0.000 0.293 98 N C -0.370 174.898 175.510 -0.403 0.000 1.788 98 N CA -0.249 52.542 53.050 -0.431 0.000 0.860 98 N CB 0.198 38.447 38.487 -0.396 0.000 1.388 98 N HN -0.012 nan 8.380 nan 0.000 0.496 99 L N -0.148 120.919 121.223 -0.260 0.000 3.936 99 L HA -0.271 4.069 4.340 0.002 0.000 0.453 99 L C -0.293 176.610 176.870 0.055 0.000 1.158 99 L CA 0.716 55.538 54.840 -0.030 0.000 0.831 99 L CB -1.588 40.379 42.059 -0.153 0.000 1.746 99 L HN 0.556 nan 8.230 nan 0.000 0.912 100 D N 1.359 121.752 120.400 -0.011 0.000 2.389 100 D HA 0.263 4.904 4.640 0.002 0.000 0.247 100 D C 0.687 177.020 176.300 0.055 0.000 1.128 100 D CA 0.026 54.026 54.000 0.001 0.000 0.884 100 D CB 0.485 41.239 40.800 -0.078 0.000 1.194 100 D HN 0.192 nan 8.370 nan 0.000 0.441 101 R N 2.447 122.940 120.500 -0.013 0.000 3.201 101 R HA -0.185 4.156 4.340 0.002 0.000 0.254 101 R C -0.736 175.530 176.300 -0.056 0.000 0.978 101 R CA 0.395 56.398 56.100 -0.162 0.000 0.661 101 R CB -1.624 28.391 30.300 -0.475 0.000 1.170 101 R HN 0.491 nan 8.270 nan 0.000 0.430 102 D N 1.227 121.633 120.400 0.011 0.000 3.038 102 D HA 0.210 4.851 4.640 0.002 0.000 0.243 102 D C 0.182 176.441 176.300 -0.068 0.000 1.245 102 D CA 0.016 53.981 54.000 -0.058 0.000 0.871 102 D CB 0.069 40.933 40.800 0.107 0.000 1.089 102 D HN 0.443 nan 8.370 nan 0.000 0.464 103 I N 0.091 120.598 120.570 -0.105 0.000 2.750 103 I HA 0.669 4.840 4.170 0.002 0.000 0.308 103 I C -1.152 174.971 176.117 0.009 0.000 1.016 103 I CA -0.705 60.605 61.300 0.016 0.000 1.098 103 I CB 1.568 39.628 38.000 0.099 0.000 1.279 103 I HN 0.110 nan 8.210 nan 0.000 0.454 104 A N 6.424 129.368 122.820 0.207 0.000 2.560 104 A HA 0.554 4.875 4.320 0.002 0.000 0.300 104 A C -1.997 175.824 177.584 0.395 0.000 1.062 104 A CA -0.532 51.705 52.037 0.333 0.000 0.767 104 A CB 0.824 19.924 19.000 0.168 0.000 1.288 104 A HN 0.453 nan 8.150 nan 0.000 0.396 105 L N 0.267 121.793 121.223 0.504 0.000 2.319 105 L HA 0.990 5.331 4.340 0.002 0.000 0.267 105 L C -0.119 177.068 176.870 0.528 0.000 1.011 105 L CA -0.916 54.182 54.840 0.429 0.000 0.818 105 L CB 0.979 43.220 42.059 0.304 0.000 1.316 105 L HN 0.702 nan 8.230 nan 0.000 0.432 106 M N 0.721 120.617 119.600 0.493 0.000 2.393 106 M HA 0.518 4.999 4.480 0.002 0.000 0.299 106 M C -0.682 175.779 176.300 0.268 0.000 1.103 106 M CA -0.616 54.928 55.300 0.408 0.000 0.910 106 M CB 2.463 35.209 32.600 0.244 0.000 1.659 106 M HN 0.602 nan 8.290 nan 0.000 0.445 107 K N 3.477 123.887 120.400 0.017 0.000 2.262 107 K HA 0.529 4.850 4.320 0.002 0.000 0.282 107 K C -0.886 175.550 176.600 -0.272 0.000 1.066 107 K CA -0.446 55.508 56.287 -0.556 0.000 0.901 107 K CB 0.704 32.618 32.500 -0.977 0.000 1.089 107 K HN 0.724 nan 8.250 nan 0.000 0.476 108 L N 4.071 125.151 121.223 -0.238 0.000 2.516 108 L HA -0.054 4.287 4.340 0.002 0.000 0.288 108 L C 1.664 178.454 176.870 -0.133 0.000 1.246 108 L CA 0.257 55.028 54.840 -0.116 0.000 0.844 108 L CB 0.290 42.305 42.059 -0.073 0.000 1.106 108 L HN 0.769 nan 8.230 nan 0.000 0.509 109 K N 1.645 122.001 120.400 -0.074 0.000 2.116 109 K HA 0.013 4.334 4.320 0.002 0.000 0.203 109 K C 0.498 177.060 176.600 -0.064 0.000 1.052 109 K CA 1.218 57.465 56.287 -0.066 0.000 0.952 109 K CB 0.230 32.707 32.500 -0.039 0.000 0.729 109 K HN 0.578 nan 8.250 nan 0.000 0.446 110 K N 1.811 122.180 120.400 -0.053 0.000 2.471 110 K HA 0.361 4.682 4.320 0.002 0.000 0.252 110 K C -2.901 173.675 176.600 -0.041 0.000 0.938 110 K CA -2.015 54.245 56.287 -0.045 0.000 0.796 110 K CB 1.062 33.545 32.500 -0.028 0.000 1.161 110 K HN -0.079 nan 8.250 nan 0.000 0.425 111 P HA -0.015 nan 4.420 nan 0.000 0.258 111 P C 0.399 177.687 177.300 -0.019 0.000 1.172 111 P CA -0.270 62.803 63.100 -0.046 0.000 0.762 111 P CB 0.769 32.427 31.700 -0.070 0.000 0.764 112 V N 3.635 123.568 119.914 0.030 0.000 3.566 112 V HA 0.363 4.484 4.120 0.002 0.000 0.301 112 V C 0.200 176.327 176.094 0.055 0.000 1.105 112 V CA 0.126 62.475 62.300 0.082 0.000 1.142 112 V CB 0.642 32.574 31.823 0.181 0.000 1.107 112 V HN 0.636 nan 8.190 nan 0.000 0.481 113 A N 4.104 126.993 122.820 0.114 0.000 2.285 113 A HA 0.687 5.008 4.320 0.002 0.000 0.310 113 A C -0.628 177.124 177.584 0.281 0.000 1.266 113 A CA -0.585 51.504 52.037 0.088 0.000 0.832 113 A CB 0.205 19.238 19.000 0.055 0.000 1.163 113 A HN 0.590 nan 8.150 nan 0.000 0.499 114 F N 1.802 121.759 119.950 0.012 0.000 2.545 114 F HA 0.439 4.967 4.527 0.002 0.000 0.348 114 F C 1.415 177.231 175.800 0.026 0.000 1.163 114 F CA 0.321 58.328 58.000 0.012 0.000 1.331 114 F CB 0.657 39.628 39.000 -0.048 0.000 1.138 114 F HN 0.795 nan 8.300 nan 0.000 0.602 115 S N -0.059 115.765 115.700 0.207 0.000 3.003 115 S HA 0.332 4.803 4.470 0.002 0.000 0.313 115 S C 0.090 174.655 174.600 -0.059 0.000 1.230 115 S CA -0.590 57.653 58.200 0.071 0.000 0.977 115 S CB 1.072 64.317 63.200 0.076 0.000 1.340 115 S HN 0.288 nan 8.310 nan 0.000 0.608 116 D N 0.102 120.304 120.400 -0.330 0.000 2.277 116 D HA 0.166 4.807 4.640 0.002 0.000 0.208 116 D C 0.967 176.938 176.300 -0.548 0.000 0.962 116 D CA 1.161 54.855 54.000 -0.510 0.000 0.865 116 D CB -0.265 40.072 40.800 -0.771 0.000 0.939 116 D HN 0.536 nan 8.370 nan 0.000 0.510 117 Y N -0.128 120.154 120.300 -0.029 0.000 2.509 117 Y HA 0.212 4.763 4.550 0.002 0.000 0.270 117 Y C 0.875 176.740 175.900 -0.060 0.000 1.103 117 Y CA -0.260 57.804 58.100 -0.061 0.000 1.278 117 Y CB 0.536 38.973 38.460 -0.038 0.000 1.087 117 Y HN -0.165 nan 8.280 nan 0.000 0.542 118 I N 0.511 121.136 120.570 0.092 0.000 2.404 118 I HA 0.423 4.594 4.170 0.002 0.000 0.293 118 I C -0.905 175.144 176.117 -0.112 0.000 0.992 118 I CA -0.581 60.741 61.300 0.036 0.000 1.149 118 I CB 0.920 38.998 38.000 0.131 0.000 1.315 118 I HN 0.178 nan 8.210 nan 0.000 0.446 119 H N 5.792 124.661 119.070 -0.334 0.000 3.120 119 H HA 0.298 4.855 4.556 0.002 0.000 0.314 119 H C -2.928 172.317 175.328 -0.138 0.000 1.151 119 H CA -0.559 55.193 56.048 -0.494 0.000 1.404 119 H CB 2.763 32.407 29.762 -0.196 0.000 2.031 119 H HN 0.362 nan 8.280 nan 0.000 0.513 120 P HA 0.132 nan 4.420 nan 0.000 0.284 120 P C -0.846 176.583 177.300 0.215 0.000 1.253 120 P CA -0.418 62.757 63.100 0.125 0.000 0.800 120 P CB 1.998 33.722 31.700 0.040 0.000 0.961 121 V N 4.644 124.540 119.914 -0.029 0.000 2.364 121 V HA 0.143 4.264 4.120 0.002 0.000 0.272 121 V C 0.040 175.992 176.094 -0.236 0.000 1.036 121 V CA -0.551 61.418 62.300 -0.552 0.000 0.880 121 V CB -0.121 30.805 31.823 -1.494 0.000 0.991 121 V HN 0.692 nan 8.190 nan 0.000 0.460 122 C N 7.305 126.491 119.300 -0.190 0.000 2.431 122 C HA 0.070 4.531 4.460 0.002 0.000 0.397 122 C C 0.693 175.772 174.990 0.148 0.000 1.436 122 C CA -0.443 58.567 59.018 -0.013 0.000 1.596 122 C CB -1.326 26.340 27.740 -0.123 0.000 2.550 122 C HN 0.727 nan 8.230 nan 0.000 0.596 123 L N 6.488 127.830 121.223 0.197 0.000 2.395 123 L HA 0.368 4.709 4.340 0.002 0.000 0.269 123 L C -1.365 175.664 176.870 0.265 0.000 1.133 123 L CA -1.209 53.757 54.840 0.209 0.000 0.812 123 L CB 0.627 42.773 42.059 0.144 0.000 1.125 123 L HN 0.520 nan 8.230 nan 0.000 0.452 124 P HA 0.194 nan 4.420 nan 0.000 0.277 124 P C -1.757 175.572 177.300 0.048 0.000 1.271 124 P CA -0.341 62.746 63.100 -0.022 0.000 0.795 124 P CB 1.027 32.732 31.700 0.008 0.000 1.101 125 D N -3.220 117.078 120.400 -0.169 0.000 2.661 125 D HA 0.255 4.896 4.640 0.002 0.000 0.228 125 D C 1.158 177.169 176.300 -0.482 0.000 1.183 125 D CA -0.984 52.971 54.000 -0.075 0.000 0.844 125 D CB 1.145 41.910 40.800 -0.059 0.000 1.555 125 D HN 0.248 nan 8.370 nan 0.000 0.453 126 R N 0.181 120.414 120.500 -0.444 0.000 2.234 126 R HA -0.324 4.017 4.340 0.002 0.000 0.262 126 R C 1.297 177.316 176.300 -0.469 0.000 1.150 126 R CA 2.048 57.781 56.100 -0.613 0.000 0.981 126 R CB -0.144 30.114 30.300 -0.069 0.000 0.899 126 R HN 0.585 nan 8.270 nan 0.000 0.458 127 E N 0.217 120.231 120.200 -0.309 0.000 2.016 127 E HA -0.042 4.309 4.350 0.002 0.000 0.190 127 E C 0.155 176.574 176.600 -0.302 0.000 0.985 127 E CA 1.189 57.441 56.400 -0.247 0.000 0.802 127 E CB -0.419 29.177 29.700 -0.173 0.000 0.762 127 E HN 0.305 nan 8.360 nan 0.000 0.448 128 T N 2.353 116.679 114.554 -0.381 0.000 2.792 128 T HA 0.109 4.460 4.350 0.002 0.000 0.286 128 T C 1.228 175.699 174.700 -0.381 0.000 0.970 128 T CA 0.542 62.380 62.100 -0.436 0.000 1.187 128 T CB 0.187 68.592 68.868 -0.770 0.000 0.915 128 T HN 0.258 nan 8.240 nan 0.000 0.529 129 L N 0.828 121.996 121.223 -0.092 0.000 2.260 129 L HA -0.141 4.200 4.340 0.002 0.000 0.472 129 L C 0.480 177.279 176.870 -0.118 0.000 0.712 129 L CA 0.280 55.117 54.840 -0.005 0.000 3.149 129 L CB -0.970 41.077 42.059 -0.020 0.000 0.710 129 L HN 0.429 nan 8.230 nan 0.000 0.750 130 L N 3.119 124.203 121.223 -0.232 0.000 2.400 130 L HA 0.220 4.561 4.340 0.002 0.000 0.262 130 L C 0.430 177.078 176.870 -0.371 0.000 1.309 130 L CA 1.554 56.192 54.840 -0.337 0.000 1.186 130 L CB -0.635 41.212 42.059 -0.353 0.000 1.375 130 L HN 0.235 nan 8.230 nan 0.000 0.433 131 Q N 0.843 120.350 119.800 -0.489 0.000 2.397 131 Q HA 0.673 5.014 4.340 0.002 0.000 0.275 131 Q C -0.235 175.494 176.000 -0.452 0.000 1.090 131 Q CA -0.908 54.528 55.803 -0.612 0.000 0.809 131 Q CB 2.321 30.363 28.738 -1.159 0.000 1.362 131 Q HN 0.559 nan 8.270 nan 0.000 0.431 132 A N 0.518 123.161 122.820 -0.296 0.000 2.520 132 A HA 0.405 4.726 4.320 0.002 0.000 0.235 132 A C 1.222 178.766 177.584 -0.067 0.000 1.065 132 A CA 1.221 53.163 52.037 -0.159 0.000 0.764 132 A CB -0.613 18.315 19.000 -0.121 0.000 1.002 132 A HN 1.083 nan 8.150 nan 0.000 0.502 133 G N -0.032 108.772 108.800 0.006 0.000 2.347 133 G HA2 -0.267 3.694 3.960 0.002 0.000 0.247 133 G HA3 -0.267 3.694 3.960 0.002 0.000 0.247 133 G C 0.194 175.225 174.900 0.218 0.000 1.037 133 G CA 0.692 45.855 45.100 0.104 0.000 0.622 133 G HN 0.847 nan 8.290 nan 0.000 0.521 134 Y N 1.960 122.228 120.300 -0.054 0.000 2.411 134 Y HA 0.523 5.074 4.550 0.002 0.000 0.333 134 Y C 1.220 177.097 175.900 -0.037 0.000 1.186 134 Y CA -0.614 57.456 58.100 -0.051 0.000 1.381 134 Y CB 0.615 39.033 38.460 -0.070 0.000 1.273 134 Y HN 0.154 nan 8.280 nan 0.000 0.546 135 K N 1.668 122.113 120.400 0.074 0.000 2.130 135 K HA 0.623 4.944 4.320 0.002 0.000 0.268 135 K C 0.390 176.964 176.600 -0.042 0.000 0.983 135 K CA -0.514 55.785 56.287 0.019 0.000 0.893 135 K CB 1.407 33.901 32.500 -0.010 0.000 1.066 135 K HN 0.860 nan 8.250 nan 0.000 0.450 136 G N 0.984 109.683 108.800 -0.168 0.000 3.075 136 G HA2 0.521 4.482 3.960 0.002 0.000 0.253 136 G HA3 0.521 4.482 3.960 0.002 0.000 0.253 136 G C -1.229 173.295 174.900 -0.626 0.000 1.353 136 G CA -0.593 44.089 45.100 -0.696 0.000 1.051 136 G HN 0.511 nan 8.290 nan 0.000 0.553 137 R N -0.207 119.834 120.500 -0.766 0.000 2.539 137 R HA 0.476 4.817 4.340 0.002 0.000 0.295 137 R C -1.443 174.722 176.300 -0.225 0.000 1.138 137 R CA -0.361 55.554 56.100 -0.308 0.000 0.936 137 R CB 1.583 31.851 30.300 -0.053 0.000 1.182 137 R HN 0.337 nan 8.270 nan 0.000 0.459 138 V N 3.173 123.037 119.914 -0.083 0.000 2.686 138 V HA 0.514 4.635 4.120 0.002 0.000 0.295 138 V C 0.174 176.293 176.094 0.041 0.000 1.057 138 V CA -0.237 62.125 62.300 0.103 0.000 1.012 138 V CB 1.614 33.589 31.823 0.252 0.000 1.006 138 V HN 0.930 nan 8.190 nan 0.000 0.477 139 T N 0.505 115.084 114.554 0.041 0.000 2.956 139 T HA 0.862 5.213 4.350 0.002 0.000 0.312 139 T C -0.295 174.323 174.700 -0.137 0.000 1.151 139 T CA -0.203 61.846 62.100 -0.085 0.000 1.024 139 T CB 1.889 70.679 68.868 -0.131 0.000 1.140 139 T HN 1.344 nan 8.240 nan 0.000 0.473 140 G N 0.109 108.731 108.800 -0.296 0.000 2.349 140 G HA2 0.456 4.417 3.960 0.002 0.000 0.294 140 G HA3 0.456 4.417 3.960 0.002 0.000 0.294 140 G C -1.476 173.188 174.900 -0.393 0.000 1.380 140 G CA -0.860 44.055 45.100 -0.308 0.000 0.811 140 G HN 0.661 nan 8.290 nan 0.000 0.519 141 W N 1.091 122.393 121.300 0.003 0.000 2.771 141 W HA 0.407 5.068 4.660 0.002 0.000 0.412 141 W C 0.931 177.439 176.519 -0.018 0.000 0.965 141 W CA -0.285 57.049 57.345 -0.019 0.000 2.045 141 W CB 1.024 30.465 29.460 -0.032 0.000 1.176 141 W HN 0.794 nan 8.180 nan 0.000 0.634 142 G N 1.066 109.959 108.800 0.154 0.000 2.616 142 G HA2 0.072 4.033 3.960 0.002 0.000 0.268 142 G HA3 0.072 4.033 3.960 0.002 0.000 0.268 142 G C 0.122 175.066 174.900 0.074 0.000 1.213 142 G CA -0.618 44.544 45.100 0.103 0.000 0.926 142 G HN 0.095 nan 8.290 nan 0.000 0.523 143 N N -0.966 117.768 118.700 0.056 0.000 2.232 143 N HA -0.059 4.682 4.740 0.002 0.000 0.251 143 N C 0.835 176.369 175.510 0.041 0.000 1.242 143 N CA -0.522 52.555 53.050 0.044 0.000 0.837 143 N CB 0.654 39.163 38.487 0.038 0.000 1.079 143 N HN 0.164 nan 8.380 nan 0.000 0.461 144 L N 1.612 122.857 121.223 0.035 0.000 2.418 144 L HA 0.087 4.428 4.340 0.002 0.000 0.218 144 L C 1.019 177.907 176.870 0.029 0.000 1.125 144 L CA 1.338 56.197 54.840 0.031 0.000 0.835 144 L CB -1.108 40.967 42.059 0.027 0.000 0.953 144 L HN 0.643 nan 8.230 nan 0.000 0.454 145 K N -0.359 120.058 120.400 0.029 0.000 2.543 145 K HA 0.413 4.734 4.320 0.002 0.000 0.255 145 K C -0.056 176.560 176.600 0.027 0.000 0.934 145 K CA -0.651 55.652 56.287 0.026 0.000 0.810 145 K CB 0.865 33.378 32.500 0.022 0.000 1.315 145 K HN 0.069 nan 8.250 nan 0.000 0.433 151 Q N 1.953 121.770 119.800 0.029 0.000 2.354 151 Q HA 0.724 5.065 4.340 0.002 0.000 0.244 151 Q C -1.855 174.175 176.000 0.049 0.000 0.969 151 Q CA -1.044 54.785 55.803 0.042 0.000 0.885 151 Q CB -0.146 28.614 28.738 0.036 0.000 1.241 151 Q HN 0.590 nan 8.270 nan 0.000 0.461 152 P HA 0.198 nan 4.420 nan 0.000 0.289 152 P C 0.014 177.362 177.300 0.080 0.000 1.299 152 P CA 0.454 63.596 63.100 0.070 0.000 0.766 152 P CB 1.030 32.774 31.700 0.074 0.000 1.226 153 S N -2.004 113.734 115.700 0.064 0.000 2.524 153 S HA 0.267 4.738 4.470 0.002 0.000 0.222 153 S C 0.794 175.420 174.600 0.044 0.000 1.040 153 S CA 0.202 58.432 58.200 0.050 0.000 0.915 153 S CB -0.463 62.755 63.200 0.030 0.000 0.831 153 S HN 0.547 nan 8.310 nan 0.000 0.492 154 V N -1.030 118.900 119.914 0.026 0.000 3.147 154 V HA 0.703 4.824 4.120 0.002 0.000 0.306 154 V C -0.638 175.381 176.094 -0.125 0.000 1.209 154 V CA -1.502 60.725 62.300 -0.122 0.000 1.023 154 V CB 1.391 32.981 31.823 -0.387 0.000 1.059 154 V HN 0.257 nan 8.190 nan 0.000 0.435 155 L N 3.332 124.386 121.223 -0.282 0.000 2.737 155 L HA 0.162 4.503 4.340 0.002 0.000 0.279 155 L C 0.450 177.072 176.870 -0.415 0.000 1.200 155 L CA 1.323 55.704 54.840 -0.764 0.000 0.952 155 L CB -0.249 41.385 42.059 -0.709 0.000 1.240 155 L HN 0.858 nan 8.230 nan 0.000 0.486 156 Q N 3.615 123.183 119.800 -0.386 0.000 2.260 156 Q HA 0.523 4.864 4.340 0.002 0.000 0.242 156 Q C -0.815 175.072 176.000 -0.187 0.000 0.932 156 Q CA -0.273 55.414 55.803 -0.193 0.000 0.891 156 Q CB 2.097 30.767 28.738 -0.115 0.000 1.222 156 Q HN 0.598 nan 8.270 nan 0.000 0.453 157 V N 1.625 121.476 119.914 -0.105 0.000 2.888 157 V HA 0.724 4.845 4.120 0.002 0.000 0.309 157 V C -1.576 174.502 176.094 -0.027 0.000 1.114 157 V CA -0.624 61.626 62.300 -0.082 0.000 0.940 157 V CB 2.382 34.147 31.823 -0.097 0.000 1.021 157 V HN 0.517 nan 8.190 nan 0.000 0.426 158 V N 6.124 126.035 119.914 -0.005 0.000 3.012 158 V HA 0.682 4.803 4.120 0.002 0.000 0.307 158 V C -1.354 174.757 176.094 0.028 0.000 1.166 158 V CA -0.646 61.676 62.300 0.036 0.000 0.974 158 V CB 2.707 34.571 31.823 0.068 0.000 1.040 158 V HN 0.980 nan 8.190 nan 0.000 0.428 159 N N 5.473 124.204 118.700 0.052 0.000 2.399 159 N HA 0.733 5.474 4.740 0.002 0.000 0.295 159 N C -1.299 174.214 175.510 0.006 0.000 1.048 159 N CA -0.231 52.828 53.050 0.015 0.000 0.886 159 N CB 2.034 40.546 38.487 0.042 0.000 1.185 159 N HN 0.596 nan 8.380 nan 0.000 0.487 160 L N 2.234 123.410 121.223 -0.079 0.000 2.422 160 L HA 0.566 4.907 4.340 0.002 0.000 0.264 160 L C -2.391 174.383 176.870 -0.160 0.000 0.984 160 L CA -1.889 52.818 54.840 -0.222 0.000 0.819 160 L CB 3.026 45.026 42.059 -0.098 0.000 1.330 160 L HN 0.257 nan 8.230 nan 0.000 0.410 161 P HA 0.267 nan 4.420 nan 0.000 0.277 161 P C -0.668 176.583 177.300 -0.083 0.000 1.240 161 P CA -0.260 62.763 63.100 -0.129 0.000 0.798 161 P CB 1.402 33.013 31.700 -0.148 0.000 0.979 162 I N 1.043 121.597 120.570 -0.026 0.000 2.532 162 I HA 0.209 4.380 4.170 0.002 0.000 0.292 162 I C 0.499 176.530 176.117 -0.144 0.000 1.014 162 I CA -0.802 60.450 61.300 -0.079 0.000 1.340 162 I CB 1.265 39.200 38.000 -0.108 0.000 1.422 162 I HN 0.047 nan 8.210 nan 0.000 0.528 163 V N 4.204 123.995 119.914 -0.204 0.000 2.630 163 V HA 0.201 4.322 4.120 0.002 0.000 0.305 163 V C -0.287 175.699 176.094 -0.179 0.000 1.046 163 V CA -0.862 61.277 62.300 -0.269 0.000 0.934 163 V CB 1.790 33.292 31.823 -0.535 0.000 1.003 163 V HN 0.645 nan 8.190 nan 0.000 0.451 164 E N 2.868 122.980 120.200 -0.147 0.000 2.414 164 E HA 0.152 4.503 4.350 0.002 0.000 0.263 164 E C 1.044 177.609 176.600 -0.058 0.000 1.000 164 E CA -0.167 56.181 56.400 -0.088 0.000 0.914 164 E CB 0.280 29.942 29.700 -0.064 0.000 0.948 164 E HN 0.340 nan 8.360 nan 0.000 0.444 165 R N 3.597 124.087 120.500 -0.016 0.000 2.168 165 R HA -0.195 4.146 4.340 0.002 0.000 0.242 165 R C -0.846 175.480 176.300 0.043 0.000 1.123 165 R CA 2.149 58.268 56.100 0.032 0.000 0.928 165 R CB -1.915 28.409 30.300 0.040 0.000 0.873 165 R HN 0.519 nan 8.270 nan 0.000 0.434 166 P HA -0.160 nan 4.420 nan 0.000 0.208 166 P C 1.670 179.000 177.300 0.050 0.000 1.180 166 P CA 1.480 64.604 63.100 0.040 0.000 0.935 166 P CB -0.224 31.491 31.700 0.025 0.000 0.785 167 V N -0.560 119.365 119.914 0.019 0.000 2.277 167 V HA -0.389 3.732 4.120 0.002 0.000 0.255 167 V C 2.587 178.716 176.094 0.058 0.000 1.074 167 V CA 2.372 64.685 62.300 0.023 0.000 1.058 167 V CB -1.727 30.060 31.823 -0.060 0.000 0.656 167 V HN 0.269 nan 8.190 nan 0.000 0.449 168 c N -0.161 118.446 118.600 0.011 0.000 2.396 168 c HA -0.198 4.373 4.570 0.002 0.000 0.281 168 c C 3.161 177.432 174.090 0.302 0.000 1.208 168 c CA 1.952 58.353 56.329 0.119 0.000 1.754 168 c CB -1.437 41.150 42.510 0.129 0.000 2.044 168 c HN 0.669 nan 8.230 nan 0.000 0.449 169 K N 0.415 120.957 120.400 0.237 0.000 2.189 169 K HA -0.287 4.034 4.320 0.002 0.000 0.207 169 K C 1.280 177.983 176.600 0.173 0.000 1.046 169 K CA 2.620 59.026 56.287 0.199 0.000 0.928 169 K CB -1.193 31.385 32.500 0.128 0.000 0.720 169 K HN 0.726 nan 8.250 nan 0.000 0.458 170 D N -0.778 119.717 120.400 0.159 0.000 2.333 170 D HA -0.027 4.614 4.640 0.002 0.000 0.208 170 D C 2.221 178.622 176.300 0.169 0.000 0.984 170 D CA 1.200 55.282 54.000 0.137 0.000 0.873 170 D CB 0.386 41.250 40.800 0.108 0.000 0.935 170 D HN 0.594 nan 8.370 nan 0.000 0.521 171 S N -1.206 114.640 115.700 0.243 0.000 2.428 171 S HA -0.046 4.425 4.470 0.002 0.000 0.230 171 S C 1.195 175.936 174.600 0.235 0.000 1.014 171 S CA 0.558 58.917 58.200 0.264 0.000 0.957 171 S CB -0.048 63.394 63.200 0.403 0.000 0.784 171 S HN 0.168 nan 8.310 nan 0.000 0.499 172 T N -1.182 113.529 114.554 0.262 0.000 2.926 172 T HA 0.642 4.993 4.350 0.002 0.000 0.289 172 T C 0.831 175.607 174.700 0.127 0.000 1.054 172 T CA -0.043 62.185 62.100 0.214 0.000 1.015 172 T CB 1.812 70.860 68.868 0.300 0.000 1.167 172 T HN 0.243 nan 8.240 nan 0.000 0.526 173 R N 1.322 121.868 120.500 0.077 0.000 2.254 173 R HA 0.475 4.816 4.340 0.002 0.000 0.195 173 R C 1.214 177.504 176.300 -0.016 0.000 0.957 173 R CA 0.505 56.621 56.100 0.028 0.000 1.024 173 R CB -1.037 29.270 30.300 0.012 0.000 0.952 173 R HN 0.765 nan 8.270 nan 0.000 0.484 174 I N 1.433 121.975 120.570 -0.046 0.000 2.836 174 I HA 0.267 4.438 4.170 0.002 0.000 0.285 174 I C 1.225 177.277 176.117 -0.108 0.000 1.174 174 I CA -0.277 60.932 61.300 -0.152 0.000 1.405 174 I CB 0.994 38.780 38.000 -0.357 0.000 1.385 174 I HN 0.477 nan 8.210 nan 0.000 0.594 175 R N 6.254 126.670 120.500 -0.139 0.000 2.248 175 R HA 0.338 4.679 4.340 0.002 0.000 0.337 175 R C -0.369 175.884 176.300 -0.077 0.000 1.085 175 R CA -0.387 55.661 56.100 -0.086 0.000 0.934 175 R CB -0.628 29.616 30.300 -0.095 0.000 1.034 175 R HN 0.408 nan 8.270 nan 0.000 0.465 176 I N 1.424 121.994 120.570 -0.000 0.000 3.138 176 I HA 0.330 4.501 4.170 0.002 0.000 0.288 176 I C 0.874 177.024 176.117 0.056 0.000 1.148 176 I CA 0.112 61.451 61.300 0.064 0.000 1.315 176 I CB 1.375 39.469 38.000 0.156 0.000 1.426 176 I HN 0.663 nan 8.210 nan 0.000 0.615 177 T N 1.446 116.059 114.554 0.098 0.000 2.883 177 T HA 0.253 4.604 4.350 0.002 0.000 0.296 177 T C 0.357 175.123 174.700 0.110 0.000 1.117 177 T CA -0.498 61.645 62.100 0.072 0.000 1.006 177 T CB 1.709 70.602 68.868 0.041 0.000 1.191 177 T HN 0.412 nan 8.240 nan 0.000 0.508 178 D N 0.990 121.434 120.400 0.075 0.000 2.378 178 D HA -0.019 4.622 4.640 0.002 0.000 0.227 178 D C 0.520 176.880 176.300 0.099 0.000 1.012 178 D CA 0.553 54.604 54.000 0.084 0.000 0.905 178 D CB 0.136 40.956 40.800 0.033 0.000 0.895 178 D HN 0.284 nan 8.370 nan 0.000 0.532 179 N N 0.586 119.350 118.700 0.106 0.000 2.320 179 N HA 0.128 4.869 4.740 0.002 0.000 0.237 179 N C -0.061 175.591 175.510 0.237 0.000 1.129 179 N CA 0.085 53.211 53.050 0.126 0.000 0.854 179 N CB 0.488 38.995 38.487 0.034 0.000 1.083 179 N HN 0.328 nan 8.380 nan 0.000 0.504 180 M N -1.275 118.509 119.600 0.307 0.000 2.389 180 M HA 0.422 4.903 4.480 0.002 0.000 0.291 180 M C -1.545 174.956 176.300 0.336 0.000 1.128 180 M CA -1.058 54.419 55.300 0.294 0.000 0.942 180 M CB 1.333 34.095 32.600 0.271 0.000 1.783 180 M HN -0.128 nan 8.290 nan 0.000 0.501 181 F N 0.979 121.004 119.950 0.126 0.000 2.613 181 F HA 1.000 5.528 4.527 0.001 0.000 0.342 181 F C -0.611 175.134 175.800 -0.091 0.000 1.066 181 F CA -1.079 56.919 58.000 -0.003 0.000 1.002 181 F CB 1.206 40.104 39.000 -0.170 0.000 1.319 181 F HN 0.987 nan 8.300 nan 0.000 0.495 182 c N 1.361 119.879 118.600 -0.138 0.000 2.547 182 c HA 0.956 5.527 4.570 0.002 0.000 0.313 182 c C -0.528 173.368 174.090 -0.323 0.000 1.191 182 c CA -0.335 55.688 56.329 -0.510 0.000 1.474 182 c CB 0.365 42.253 42.510 -1.036 0.000 2.081 182 c HN 1.279 nan 8.230 nan 0.000 0.476 183 A N 3.077 125.723 122.820 -0.291 0.000 2.350 183 A HA 0.798 5.119 4.320 0.002 0.000 0.324 183 A C -1.351 176.200 177.584 -0.055 0.000 1.118 183 A CA -0.422 51.495 52.037 -0.200 0.000 0.783 183 A CB 0.650 19.480 19.000 -0.285 0.000 1.236 183 A HN 0.895 nan 8.150 nan 0.000 0.457 184 Y N 0.941 121.395 120.300 0.258 0.000 2.320 184 Y HA 0.344 4.895 4.550 0.001 0.000 0.324 184 Y C 1.234 177.327 175.900 0.321 0.000 1.190 184 Y CA -0.161 58.061 58.100 0.204 0.000 1.215 184 Y CB 1.570 40.097 38.460 0.112 0.000 1.221 184 Y HN 0.765 nan 8.280 nan 0.000 0.486 185 K N 1.024 121.682 120.400 0.429 0.000 2.366 185 K HA 0.000 4.321 4.320 0.002 0.000 0.198 185 K C -0.103 176.616 176.600 0.198 0.000 1.044 185 K CA 0.250 56.748 56.287 0.352 0.000 0.973 185 K CB -0.159 32.486 32.500 0.242 0.000 0.767 185 K HN 0.553 nan 8.250 nan 0.000 0.475 186 K N 1.372 121.599 120.400 -0.287 0.000 2.398 186 K HA -0.283 4.038 4.320 0.002 0.000 0.241 186 K C 0.213 176.489 176.600 -0.540 0.000 1.114 186 K CA 1.173 57.195 56.287 -0.442 0.000 1.122 186 K CB -0.215 31.912 32.500 -0.622 0.000 0.670 186 K HN 0.268 nan 8.250 nan 0.000 0.400 187 R N -0.451 119.896 120.500 -0.255 0.000 2.962 187 R HA 0.806 5.147 4.340 0.002 0.000 0.256 187 R C -0.367 176.068 176.300 0.225 0.000 1.199 187 R CA -0.693 55.463 56.100 0.093 0.000 1.012 187 R CB 1.592 31.928 30.300 0.060 0.000 1.289 187 R HN 0.953 nan 8.270 nan 0.000 0.462 188 G N -0.056 108.882 108.800 0.229 0.000 2.333 188 G HA2 0.316 4.277 3.960 0.002 0.000 0.330 188 G HA3 0.316 4.277 3.960 0.002 0.000 0.330 188 G C -2.109 172.888 174.900 0.162 0.000 1.465 188 G CA -0.103 45.107 45.100 0.183 0.000 0.996 188 G HN 0.882 nan 8.290 nan 0.000 0.655 189 D N -1.335 119.139 120.400 0.123 0.000 2.951 189 D HA 0.648 5.289 4.640 0.002 0.000 0.262 189 D C 0.253 176.617 176.300 0.107 0.000 1.110 189 D CA 0.718 54.790 54.000 0.120 0.000 0.724 189 D CB 0.919 41.770 40.800 0.085 0.000 1.516 189 D HN 1.420 nan 8.370 nan 0.000 0.447 190 A N 0.666 123.564 122.820 0.131 0.000 2.310 190 A HA 0.634 4.955 4.320 0.002 0.000 0.260 190 A C 0.655 178.268 177.584 0.048 0.000 1.112 190 A CA 0.270 52.364 52.037 0.095 0.000 0.804 190 A CB 0.552 19.611 19.000 0.099 0.000 1.081 190 A HN 0.807 nan 8.150 nan 0.000 0.499 191 c N -1.540 117.086 118.600 0.044 0.000 4.380 191 c HA 0.564 5.134 4.570 0.002 0.000 0.230 191 c C -0.204 173.917 174.090 0.051 0.000 4.272 191 c CA -0.247 56.107 56.329 0.042 0.000 1.705 191 c CB -0.124 42.412 42.510 0.044 0.000 4.970 191 c HN 0.909 nan 8.230 nan 0.000 0.486 192 E N -0.283 119.950 120.200 0.055 0.000 2.146 192 E HA 0.443 4.794 4.350 0.002 0.000 0.282 192 E C 0.493 177.128 176.600 0.057 0.000 0.989 192 E CA 0.834 57.270 56.400 0.060 0.000 0.799 192 E CB 0.694 30.425 29.700 0.053 0.000 1.088 192 E HN 1.195 nan 8.360 nan 0.000 0.397 193 G N 4.665 113.501 108.800 0.060 0.000 2.194 193 G HA2 -0.223 3.738 3.960 0.002 0.000 0.236 193 G HA3 -0.223 3.738 3.960 0.002 0.000 0.236 193 G C 0.592 175.542 174.900 0.083 0.000 0.987 193 G CA 0.232 45.364 45.100 0.053 0.000 0.635 193 G HN 0.658 nan 8.290 nan 0.000 0.520 194 D N 1.002 121.452 120.400 0.083 0.000 2.333 194 D HA 0.310 4.951 4.640 0.002 0.000 0.208 194 D C 2.023 178.382 176.300 0.099 0.000 0.984 194 D CA 1.088 55.144 54.000 0.093 0.000 0.873 194 D CB -0.194 40.651 40.800 0.074 0.000 0.935 194 D HN 0.828 nan 8.370 nan 0.000 0.521 195 S N -0.443 115.310 115.700 0.088 0.000 2.559 195 S HA 0.321 4.792 4.470 0.002 0.000 0.282 195 S C 1.581 176.245 174.600 0.106 0.000 1.336 195 S CA 0.828 59.088 58.200 0.100 0.000 1.037 195 S CB 0.151 63.436 63.200 0.142 0.000 0.853 195 S HN 0.305 nan 8.310 nan 0.000 0.523 196 G N 0.932 109.807 108.800 0.125 0.000 2.284 196 G HA2 -0.009 3.952 3.960 0.002 0.000 0.247 196 G HA3 -0.009 3.952 3.960 0.002 0.000 0.247 196 G C 1.051 176.061 174.900 0.184 0.000 1.012 196 G CA 0.543 45.729 45.100 0.143 0.000 0.618 196 G HN 1.995 nan 8.290 nan 0.000 0.521 197 G N 1.343 110.252 108.800 0.183 0.000 2.690 197 G HA2 0.452 4.413 3.960 0.002 0.000 0.239 197 G HA3 0.452 4.413 3.960 0.002 0.000 0.239 197 G C -1.913 173.142 174.900 0.258 0.000 1.233 197 G CA 0.303 45.528 45.100 0.207 0.000 0.847 197 G HN 0.507 nan 8.290 nan 0.000 0.588 198 P HA 0.325 nan 4.420 nan 0.000 0.298 198 P C -1.495 176.007 177.300 0.337 0.000 1.314 198 P CA -0.663 62.617 63.100 0.300 0.000 0.854 198 P CB 1.650 33.519 31.700 0.281 0.000 1.019 199 F N 5.377 125.456 119.950 0.216 0.000 2.308 199 F HA 0.345 4.872 4.527 0.002 0.000 0.370 199 F C -0.374 175.518 175.800 0.154 0.000 1.100 199 F CA -0.577 57.519 58.000 0.159 0.000 1.108 199 F CB 0.553 39.618 39.000 0.109 0.000 1.293 199 F HN 0.125 nan 8.300 nan 0.000 0.478 200 V N 3.792 123.671 119.914 -0.058 0.000 2.966 200 V HA 0.681 4.802 4.120 0.002 0.000 0.317 200 V C -0.428 175.678 176.094 0.020 0.000 1.070 200 V CA -0.961 61.387 62.300 0.079 0.000 1.008 200 V CB 2.003 33.971 31.823 0.242 0.000 1.070 200 V HN 0.780 nan 8.190 nan 0.000 0.457 201 M N 2.053 121.713 119.600 0.100 0.000 2.277 201 M HA 0.464 4.945 4.480 0.002 0.000 0.282 201 M C -0.768 175.312 176.300 -0.366 0.000 1.074 201 M CA -0.398 54.858 55.300 -0.074 0.000 0.954 201 M CB 2.496 35.076 32.600 -0.033 0.000 1.672 201 M HN 0.854 nan 8.290 nan 0.000 0.471 202 K N 0.918 120.790 120.400 -0.879 0.000 2.154 202 K HA 0.465 4.786 4.320 0.002 0.000 0.264 202 K C 0.154 176.434 176.600 -0.534 0.000 1.008 202 K CA -0.095 55.433 56.287 -1.265 0.000 0.937 202 K CB 1.569 33.081 32.500 -1.646 0.000 1.002 202 K HN 0.683 nan 8.250 nan 0.000 0.469 203 S N 1.646 117.105 115.700 -0.402 0.000 3.530 203 S HA -0.035 4.436 4.470 0.002 0.000 0.180 203 S C 0.180 174.679 174.600 -0.167 0.000 0.889 203 S CA 0.684 58.792 58.200 -0.153 0.000 1.478 203 S CB -0.353 62.871 63.200 0.040 0.000 0.612 203 S HN 0.950 nan 8.310 nan 0.000 0.615 204 N N 2.635 121.328 118.700 -0.012 0.000 2.244 204 N HA -0.334 4.407 4.740 0.002 0.000 0.237 204 N C 0.003 175.486 175.510 -0.045 0.000 1.246 204 N CA 1.523 54.569 53.050 -0.006 0.000 0.797 204 N CB -2.737 35.773 38.487 0.039 0.000 1.197 204 N HN 0.852 nan 8.380 nan 0.000 0.608 205 N N -2.385 116.262 118.700 -0.088 0.000 2.700 205 N HA -0.339 4.402 4.740 0.002 0.000 0.265 205 N C -0.920 174.464 175.510 -0.209 0.000 0.975 205 N CA 0.528 53.484 53.050 -0.157 0.000 0.800 205 N CB -0.774 37.657 38.487 -0.095 0.000 0.908 205 N HN 0.586 nan 8.380 nan 0.000 0.551 206 R N -0.484 119.822 120.500 -0.324 0.000 2.873 206 R HA 0.442 4.783 4.340 0.002 0.000 0.264 206 R C -0.902 174.923 176.300 -0.791 0.000 1.026 206 R CA -0.678 55.157 56.100 -0.441 0.000 1.002 206 R CB 0.829 30.841 30.300 -0.481 0.000 1.174 206 R HN 0.207 nan 8.270 nan 0.000 0.488 207 W N 1.203 122.158 121.300 -0.575 0.000 2.349 207 W HA 0.331 4.992 4.660 0.001 0.000 0.309 207 W C -0.767 175.316 176.519 -0.728 0.000 1.083 207 W CA -0.162 56.861 57.345 -0.537 0.000 1.224 207 W CB 0.719 29.895 29.460 -0.473 0.000 1.256 207 W HN 0.356 nan 8.180 nan 0.000 0.461 208 Y N 1.849 122.099 120.300 -0.083 0.000 2.328 208 Y HA 0.198 4.749 4.550 0.002 0.000 0.337 208 Y C 0.405 176.293 175.900 -0.020 0.000 0.966 208 Y CA -1.446 56.612 58.100 -0.070 0.000 1.136 208 Y CB 1.434 39.851 38.460 -0.071 0.000 1.170 208 Y HN 0.333 nan 8.280 nan 0.000 0.470 209 Q N 4.021 123.897 119.800 0.126 0.000 2.348 209 Q HA 0.112 4.453 4.340 0.002 0.000 0.251 209 Q C 0.331 176.478 176.000 0.245 0.000 1.113 209 Q CA -0.196 55.697 55.803 0.150 0.000 0.902 209 Q CB 0.487 29.285 28.738 0.100 0.000 1.333 209 Q HN 0.747 nan 8.270 nan 0.000 0.457 210 M N 1.911 121.691 119.600 0.299 0.000 2.287 210 M HA 0.210 4.691 4.480 0.002 0.000 0.266 210 M C 0.871 177.382 176.300 0.351 0.000 1.079 210 M CA 0.792 56.243 55.300 0.252 0.000 1.146 210 M CB -0.336 32.343 32.600 0.133 0.000 1.374 210 M HN 0.580 nan 8.290 nan 0.000 0.435 211 G N -0.130 108.986 108.800 0.526 0.000 2.766 211 G HA2 0.736 4.697 3.960 0.002 0.000 0.288 211 G HA3 0.736 4.697 3.960 0.002 0.000 0.288 211 G C -1.485 173.666 174.900 0.419 0.000 1.408 211 G CA -0.612 44.795 45.100 0.511 0.000 0.852 211 G HN 0.150 nan 8.290 nan 0.000 0.487 212 I N 0.491 121.253 120.570 0.320 0.000 2.534 212 I HA 0.220 4.391 4.170 0.002 0.000 0.288 212 I C -0.088 176.129 176.117 0.167 0.000 1.077 212 I CA -0.995 60.475 61.300 0.283 0.000 1.051 212 I CB 2.447 40.582 38.000 0.225 0.000 1.234 212 I HN 0.187 nan 8.210 nan 0.000 0.425 213 V N 5.132 125.145 119.914 0.165 0.000 2.613 213 V HA -0.107 4.014 4.120 0.002 0.000 0.289 213 V C 0.889 176.941 176.094 -0.069 0.000 0.985 213 V CA 0.860 63.093 62.300 -0.111 0.000 1.181 213 V CB -0.060 31.784 31.823 0.034 0.000 0.883 213 V HN 0.970 nan 8.190 nan 0.000 0.465 214 S N 5.774 121.354 115.700 -0.200 0.000 2.910 214 S HA 0.388 4.859 4.470 0.002 0.000 0.167 214 S C 0.197 174.859 174.600 0.102 0.000 0.681 214 S CA -0.100 58.124 58.200 0.040 0.000 0.828 214 S CB 0.506 63.767 63.200 0.102 0.000 0.739 214 S HN 0.858 nan 8.310 nan 0.000 0.611 215 W N 0.636 121.870 121.300 -0.110 0.000 3.207 215 W HA 0.733 5.394 4.660 0.001 0.000 0.326 215 W C -0.444 176.090 176.519 0.025 0.000 1.190 215 W CA -0.626 56.675 57.345 -0.074 0.000 1.011 215 W CB 0.370 29.750 29.460 -0.133 0.000 1.511 215 W HN 0.785 nan 8.180 nan 0.000 0.606 216 G N 0.661 109.611 108.800 0.250 0.000 2.380 216 G HA2 0.273 4.234 3.960 0.002 0.000 0.305 216 G HA3 0.273 4.234 3.960 0.002 0.000 0.305 216 G C -1.653 173.402 174.900 0.258 0.000 1.672 216 G CA -0.938 44.224 45.100 0.103 0.000 0.904 216 G HN 0.490 nan 8.290 nan 0.000 0.686 220 c N 0.919 119.538 118.600 0.030 0.000 3.158 220 c HA 0.775 5.346 4.570 0.002 0.000 0.228 220 c C 0.089 174.188 174.090 0.014 0.000 2.110 220 c CA -0.500 55.844 56.329 0.024 0.000 1.407 220 c CB -1.249 41.281 42.510 0.032 0.000 2.635 220 c HN 0.563 nan 8.230 nan 0.000 0.509 221 R N 0.699 121.170 120.500 -0.048 0.000 3.329 221 R HA 0.118 4.459 4.340 0.002 0.000 0.251 221 R C -2.074 174.158 176.300 -0.115 0.000 1.023 221 R CA -0.491 55.575 56.100 -0.056 0.000 1.009 221 R CB 0.889 31.164 30.300 -0.041 0.000 1.250 221 R HN 0.266 nan 8.270 nan 0.000 0.518 222 D N 0.528 120.877 120.400 -0.085 0.000 2.424 222 D HA 0.215 4.856 4.640 0.002 0.000 0.244 222 D C 1.405 177.615 176.300 -0.149 0.000 1.134 222 D CA 1.775 55.714 54.000 -0.102 0.000 0.881 222 D CB 0.912 41.687 40.800 -0.042 0.000 1.191 222 D HN 0.778 nan 8.370 nan 0.000 0.445 223 G N 1.831 110.490 108.800 -0.235 0.000 2.184 223 G HA2 -0.273 3.688 3.960 0.002 0.000 0.264 223 G HA3 -0.273 3.688 3.960 0.002 0.000 0.264 223 G C 0.147 174.848 174.900 -0.331 0.000 0.975 223 G CA 0.295 45.274 45.100 -0.201 0.000 0.642 223 G HN 0.511 nan 8.290 nan 0.000 0.536 224 K N -0.690 119.371 120.400 -0.564 0.000 2.426 224 K HA 0.707 5.028 4.320 0.002 0.000 0.251 224 K C -1.154 175.004 176.600 -0.736 0.000 0.941 224 K CA -0.847 55.191 56.287 -0.416 0.000 0.808 224 K CB 2.065 34.492 32.500 -0.121 0.000 1.265 224 K HN 0.163 nan 8.250 nan 0.000 0.432 225 Y N -0.878 119.365 120.300 -0.094 0.000 2.634 225 Y HA 0.479 5.030 4.550 0.002 0.000 0.340 225 Y C 0.720 176.370 175.900 -0.416 0.000 1.058 225 Y CA -1.137 56.813 58.100 -0.249 0.000 1.081 225 Y CB 1.559 39.803 38.460 -0.359 0.000 1.295 225 Y HN 0.745 nan 8.280 nan 0.000 0.487 226 G N 0.218 108.901 108.800 -0.196 0.000 2.537 226 G HA2 0.508 4.469 3.960 0.002 0.000 0.273 226 G HA3 0.508 4.469 3.960 0.002 0.000 0.273 226 G C -1.701 172.768 174.900 -0.719 0.000 1.189 226 G CA -0.252 44.650 45.100 -0.330 0.000 0.881 226 G HN 0.323 nan 8.290 nan 0.000 0.535 227 F N -0.286 119.144 119.950 -0.866 0.000 2.529 227 F HA 0.484 5.012 4.527 0.001 0.000 0.320 227 F C -0.874 174.349 175.800 -0.962 0.000 1.118 227 F CA -0.590 56.875 58.000 -0.891 0.000 0.915 227 F CB 2.255 40.379 39.000 -1.459 0.000 1.161 227 F HN 0.284 nan 8.300 nan 0.000 0.445 228 Y N 0.036 119.923 120.300 -0.688 0.000 2.429 228 Y HA 0.490 5.041 4.550 0.001 0.000 0.342 228 Y C 0.432 176.053 175.900 -0.464 0.000 1.004 228 Y CA -1.895 55.828 58.100 -0.628 0.000 1.075 228 Y CB 1.322 39.171 38.460 -1.018 0.000 1.214 228 Y HN 0.573 nan 8.280 nan 0.000 0.455 229 T N -0.654 113.898 114.554 -0.004 0.000 2.926 229 T HA -0.019 4.332 4.350 0.002 0.000 0.307 229 T C -0.089 174.767 174.700 0.259 0.000 1.059 229 T CA -0.391 61.788 62.100 0.132 0.000 1.122 229 T CB 0.389 69.349 68.868 0.153 0.000 0.972 229 T HN 0.627 nan 8.240 nan 0.000 0.545 230 H N 2.794 122.022 119.070 0.264 0.000 3.014 230 H HA 0.232 4.789 4.556 0.002 0.000 0.266 230 H C 1.128 176.626 175.328 0.283 0.000 1.455 230 H CA -0.716 55.567 56.048 0.391 0.000 1.402 230 H CB -0.352 29.603 29.762 0.321 0.000 1.626 230 H HN 0.521 nan 8.280 nan 0.000 0.520 231 V N 5.357 125.550 119.914 0.466 0.000 2.233 231 V HA -0.366 3.755 4.120 0.002 0.000 0.252 231 V C 2.242 178.552 176.094 0.360 0.000 1.063 231 V CA 2.418 64.940 62.300 0.370 0.000 1.032 231 V CB -0.925 31.094 31.823 0.326 0.000 0.645 231 V HN 0.645 nan 8.190 nan 0.000 0.446 232 F N 1.347 121.502 119.950 0.342 0.000 2.095 232 F HA -0.231 4.296 4.527 0.001 0.000 0.298 232 F C 2.462 178.335 175.800 0.123 0.000 1.104 232 F CA 2.251 60.381 58.000 0.217 0.000 1.232 232 F CB -0.429 38.694 39.000 0.205 0.000 0.987 232 F HN -0.017 nan 8.300 nan 0.000 0.475 233 R N 0.134 120.535 120.500 -0.165 0.000 2.261 233 R HA -0.105 4.236 4.340 0.002 0.000 0.236 233 R C 0.865 177.017 176.300 -0.247 0.000 1.141 233 R CA 1.213 57.059 56.100 -0.423 0.000 1.001 233 R CB -0.534 29.477 30.300 -0.482 0.000 0.866 233 R HN 0.386 nan 8.270 nan 0.000 0.468 234 L N -0.585 120.589 121.223 -0.082 0.000 3.014 234 L HA 0.275 4.616 4.340 0.002 0.000 0.263 234 L C 1.320 178.259 176.870 0.116 0.000 1.207 234 L CA 0.262 55.147 54.840 0.074 0.000 1.017 234 L CB 0.441 42.609 42.059 0.182 0.000 1.360 234 L HN -0.005 nan 8.230 nan 0.000 0.560 235 K N 0.900 121.252 120.400 -0.081 0.000 2.026 235 K HA -0.218 4.103 4.320 0.002 0.000 0.208 235 K C 2.421 179.000 176.600 -0.034 0.000 1.048 235 K CA 1.904 58.163 56.287 -0.047 0.000 0.929 235 K CB 0.225 32.653 32.500 -0.120 0.000 0.713 235 K HN 0.271 nan 8.250 nan 0.000 0.439 236 K N 0.655 121.016 120.400 -0.065 0.000 2.052 236 K HA -0.250 4.071 4.320 0.002 0.000 0.215 236 K C 1.592 178.205 176.600 0.022 0.000 1.053 236 K CA 2.158 58.429 56.287 -0.027 0.000 0.934 236 K CB -1.746 30.744 32.500 -0.015 0.000 0.717 236 K HN 0.620 nan 8.250 nan 0.000 0.450 237 W N 0.556 121.814 121.300 -0.071 0.000 2.379 237 W HA -0.035 4.627 4.660 0.002 0.000 0.307 237 W C 1.895 178.344 176.519 -0.117 0.000 1.200 237 W CA 1.651 58.940 57.345 -0.093 0.000 1.297 237 W CB -0.117 29.288 29.460 -0.092 0.000 1.140 237 W HN 0.265 nan 8.180 nan 0.000 0.507 238 I N 0.858 121.397 120.570 -0.051 0.000 2.145 238 I HA -0.450 3.721 4.170 0.002 0.000 0.244 238 I C 2.665 178.465 176.117 -0.528 0.000 1.075 238 I CA 1.787 62.864 61.300 -0.371 0.000 1.332 238 I CB -0.810 37.168 38.000 -0.036 0.000 1.033 238 I HN 0.185 nan 8.210 nan 0.000 0.410 239 Q N 0.721 120.331 119.800 -0.317 0.000 2.061 239 Q HA -0.230 4.111 4.340 0.002 0.000 0.204 239 Q C 2.243 178.024 176.000 -0.366 0.000 0.984 239 Q CA 2.195 57.819 55.803 -0.297 0.000 0.846 239 Q CB -0.454 28.186 28.738 -0.165 0.000 0.902 239 Q HN 0.605 nan 8.270 nan 0.000 0.421 240 K N 0.989 121.171 120.400 -0.362 0.000 2.546 240 K HA 0.136 4.457 4.320 0.002 0.000 0.198 240 K C 1.438 177.789 176.600 -0.415 0.000 1.028 240 K CA 0.861 56.966 56.287 -0.304 0.000 1.150 240 K CB -0.604 31.782 32.500 -0.190 0.000 0.876 240 K HN 0.272 nan 8.250 nan 0.000 0.508 241 V N -4.047 115.489 119.914 -0.630 0.000 3.473 241 V HA 0.279 4.400 4.120 0.002 0.000 0.253 241 V C 1.868 177.577 176.094 -0.641 0.000 1.340 241 V CA 0.360 62.255 62.300 -0.674 0.000 1.103 241 V CB -0.044 31.162 31.823 -1.028 0.000 0.881 241 V HN 0.333 nan 8.190 nan 0.000 0.451 242 I N 0.973 121.107 120.570 -0.727 0.000 2.500 242 I HA -0.008 4.163 4.170 0.002 0.000 0.252 242 I C 1.922 177.896 176.117 -0.239 0.000 1.142 242 I CA 1.380 62.302 61.300 -0.630 0.000 1.451 242 I CB -0.368 37.134 38.000 -0.829 0.000 1.093 242 I HN 0.239 nan 8.210 nan 0.000 0.430 243 D N 1.229 121.492 120.400 -0.229 0.000 2.350 243 D HA -0.089 4.552 4.640 0.002 0.000 0.216 243 D C 0.903 177.161 176.300 -0.070 0.000 0.968 243 D CA 0.666 54.595 54.000 -0.119 0.000 0.894 243 D CB 0.042 40.773 40.800 -0.115 0.000 0.909 243 D HN 0.604 nan 8.370 nan 0.000 0.520 244 Q N 0.000 119.750 119.800 -0.084 0.000 2.315 244 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 244 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 244 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481