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 1ypj_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQX XXXXXXXXXF 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 0.000 176.143 176.117 0.043 0.000 1.063 16 I CA 0.000 61.326 61.300 0.044 0.000 1.566 16 I CB 0.000 38.008 38.000 0.013 0.000 1.214 17 V N 5.935 125.880 119.914 0.052 0.000 2.398 17 V HA 0.483 4.568 4.120 -0.058 0.000 0.286 17 V C 0.593 176.717 176.094 0.050 0.000 1.026 17 V CA -0.287 62.042 62.300 0.047 0.000 0.868 17 V CB 1.462 33.314 31.823 0.049 0.000 0.982 17 V HN 0.851 nan 8.190 nan 0.000 0.443 18 E N 1.813 122.036 120.200 0.039 0.000 2.637 18 E HA -0.171 4.144 4.350 -0.058 0.000 0.265 18 E C 0.542 177.168 176.600 0.042 0.000 1.073 18 E CA 0.995 57.417 56.400 0.037 0.000 0.778 18 E CB -1.211 28.515 29.700 0.043 0.000 1.362 18 E HN 0.970 nan 8.360 nan 0.000 0.413 19 G N -0.690 108.130 108.800 0.033 0.000 2.606 19 G HA2 0.657 4.583 3.960 -0.058 0.000 0.262 19 G HA3 0.657 4.583 3.960 -0.058 0.000 0.262 19 G C -0.244 174.664 174.900 0.013 0.000 1.394 19 G CA 0.145 45.261 45.100 0.025 0.000 1.044 19 G HN 0.101 nan 8.290 nan 0.000 0.553 20 S N -1.016 114.684 115.700 0.001 0.000 2.588 20 S HA 0.415 4.851 4.470 -0.058 0.000 0.275 20 S C -1.618 172.973 174.600 -0.016 0.000 1.130 20 S CA -0.623 57.576 58.200 -0.002 0.000 0.855 20 S CB 1.940 65.143 63.200 0.005 0.000 1.116 20 S HN 0.484 nan 8.310 nan 0.000 0.472 21 D N 2.262 122.659 120.400 -0.006 0.000 2.450 21 D HA 0.426 5.031 4.640 -0.058 0.000 0.247 21 D C 0.323 176.629 176.300 0.010 0.000 1.162 21 D CA 0.409 54.406 54.000 -0.004 0.000 0.879 21 D CB 0.615 41.430 40.800 0.026 0.000 1.163 21 D HN 0.658 nan 8.370 nan 0.000 0.472 22 A N 3.302 126.122 122.820 -0.000 0.000 2.406 22 A HA 0.177 4.462 4.320 -0.058 0.000 0.243 22 A C 0.528 178.177 177.584 0.108 0.000 1.082 22 A CA -0.276 51.771 52.037 0.015 0.000 0.786 22 A CB 0.297 19.270 19.000 -0.045 0.000 1.029 22 A HN 0.580 nan 8.150 nan 0.000 0.495 23 E N 0.436 120.641 120.200 0.010 0.000 2.349 23 E HA 0.261 4.576 4.350 -0.058 0.000 0.262 23 E C -0.227 176.307 176.600 -0.109 0.000 1.088 23 E CA -0.665 55.712 56.400 -0.038 0.000 0.899 23 E CB 0.557 30.223 29.700 -0.057 0.000 1.044 23 E HN 0.461 nan 8.360 nan 0.000 0.420 24 I N 2.016 122.462 120.570 -0.207 0.000 2.741 24 I HA -0.054 4.081 4.170 -0.058 0.000 0.288 24 I C 1.521 177.576 176.117 -0.103 0.000 1.192 24 I CA 1.065 62.236 61.300 -0.216 0.000 1.426 24 I CB -0.800 37.104 38.000 -0.160 0.000 1.367 24 I HN 0.927 nan 8.210 nan 0.000 0.563 25 G N 5.370 114.132 108.800 -0.063 0.000 2.155 25 G HA2 -0.351 3.574 3.960 -0.058 0.000 0.257 25 G HA3 -0.351 3.574 3.960 -0.058 0.000 0.257 25 G C 0.968 175.701 174.900 -0.278 0.000 0.983 25 G CA 0.597 45.615 45.100 -0.136 0.000 0.676 25 G HN 0.631 nan 8.290 nan 0.000 0.528 26 M N -0.097 119.342 119.600 -0.268 0.000 2.319 26 M HA 0.201 4.646 4.480 -0.058 0.000 0.265 26 M C 1.418 177.353 176.300 -0.607 0.000 1.068 26 M CA 1.861 56.953 55.300 -0.347 0.000 1.118 26 M CB 0.243 32.703 32.600 -0.233 0.000 1.395 26 M HN 0.334 nan 8.290 nan 0.000 0.435 27 S N 0.046 115.345 115.700 -0.667 0.000 2.407 27 S HA 0.314 4.750 4.470 -0.058 0.000 0.166 27 S C -2.132 171.873 174.600 -0.993 0.000 1.445 27 S CA -1.108 56.489 58.200 -1.004 0.000 1.260 27 S CB 0.515 63.381 63.200 -0.556 0.000 1.401 27 S HN 0.182 nan 8.310 nan 0.000 0.379 28 P HA 0.077 nan 4.420 nan 0.000 0.237 28 P C 0.624 177.746 177.300 -0.296 0.000 1.178 28 P CA 0.296 63.078 63.100 -0.530 0.000 0.766 28 P CB -0.361 31.092 31.700 -0.411 0.000 0.876 29 W N -1.152 120.141 121.300 -0.012 0.000 3.278 29 W HA 0.440 5.070 4.660 -0.050 0.000 0.308 29 W C 0.543 177.092 176.519 0.050 0.000 1.253 29 W CA -0.679 56.673 57.345 0.012 0.000 1.759 29 W CB -1.367 28.089 29.460 -0.007 0.000 1.093 29 W HN -0.175 nan 8.180 nan 0.000 0.648 30 Q N 2.144 121.970 119.800 0.044 0.000 2.311 30 Q HA 0.307 4.612 4.340 -0.058 0.000 0.272 30 Q C -0.700 175.448 176.000 0.247 0.000 1.012 30 Q CA 0.256 56.142 55.803 0.138 0.000 0.891 30 Q CB 0.979 29.695 28.738 -0.037 0.000 1.201 30 Q HN 0.117 nan 8.270 nan 0.000 0.391 31 V N 5.410 125.502 119.914 0.297 0.000 2.680 31 V HA 0.438 4.524 4.120 -0.058 0.000 0.309 31 V C -0.384 175.938 176.094 0.381 0.000 1.052 31 V CA -0.876 61.602 62.300 0.297 0.000 0.908 31 V CB 1.884 33.846 31.823 0.233 0.000 1.001 31 V HN 0.937 nan 8.190 nan 0.000 0.431 32 M N 5.188 124.950 119.600 0.271 0.000 2.129 32 M HA 0.546 4.991 4.480 -0.058 0.000 0.348 32 M C -1.398 174.995 176.300 0.154 0.000 1.116 32 M CA -0.507 54.900 55.300 0.179 0.000 1.022 32 M CB 0.851 33.323 32.600 -0.215 0.000 1.599 32 M HN 0.529 nan 8.290 nan 0.000 0.449 33 L N 5.872 127.203 121.223 0.179 0.000 2.281 33 L HA 0.407 4.712 4.340 -0.058 0.000 0.285 33 L C -1.051 175.934 176.870 0.191 0.000 1.074 33 L CA -0.258 54.676 54.840 0.157 0.000 0.817 33 L CB 0.345 42.474 42.059 0.118 0.000 1.168 33 L HN 0.656 nan 8.230 nan 0.000 0.434 34 F N 4.417 124.365 119.950 -0.004 0.000 2.477 34 F HA 0.462 4.966 4.527 -0.038 0.000 0.335 34 F C 0.425 176.215 175.800 -0.018 0.000 1.130 34 F CA -0.648 57.337 58.000 -0.026 0.000 0.948 34 F CB 1.204 40.175 39.000 -0.049 0.000 1.154 34 F HN 0.434 nan 8.300 nan 0.000 0.439 35 R N 2.868 123.088 120.500 -0.467 0.000 2.896 35 R HA 0.540 4.846 4.340 -0.058 0.000 0.258 35 R C -0.051 175.899 176.300 -0.583 0.000 1.240 35 R CA 0.231 56.094 56.100 -0.395 0.000 1.109 35 R CB 0.184 30.307 30.300 -0.294 0.000 1.081 35 R HN 0.853 nan 8.270 nan 0.000 0.562 36 S N 2.476 118.086 115.700 -0.151 0.000 2.429 36 S HA 0.213 4.648 4.470 -0.058 0.000 0.292 36 S C -1.681 172.857 174.600 -0.104 0.000 1.183 36 S CA -1.272 56.861 58.200 -0.111 0.000 1.088 36 S CB -0.292 62.866 63.200 -0.069 0.000 1.018 36 S HN 0.345 nan 8.310 nan 0.000 0.511 37 P HA 0.218 nan 4.420 nan 0.000 0.279 37 P C -0.855 176.324 177.300 -0.202 0.000 1.239 37 P CA -0.455 62.576 63.100 -0.116 0.000 0.789 37 P CB 0.574 32.224 31.700 -0.082 0.000 0.933 38 Q N 2.104 121.778 119.800 -0.208 0.000 2.301 38 Q HA 0.099 4.405 4.340 -0.058 0.000 0.262 38 Q C 0.208 175.983 176.000 -0.375 0.000 1.168 38 Q CA 0.511 56.078 55.803 -0.394 0.000 0.908 38 Q CB 0.158 28.846 28.738 -0.083 0.000 1.348 38 Q HN 0.537 nan 8.270 nan 0.000 0.441 39 E N 1.316 121.156 120.200 -0.600 0.000 2.445 39 E HA 0.423 4.738 4.350 -0.058 0.000 0.279 39 E C -1.312 175.159 176.600 -0.215 0.000 1.018 39 E CA -1.119 55.126 56.400 -0.258 0.000 0.816 39 E CB 0.865 30.486 29.700 -0.131 0.000 1.356 39 E HN 0.240 nan 8.360 nan 0.000 0.462 40 L N 1.711 122.950 121.223 0.027 0.000 2.410 40 L HA 0.188 4.493 4.340 -0.058 0.000 0.273 40 L C -0.195 176.706 176.870 0.051 0.000 1.144 40 L CA 0.114 55.016 54.840 0.105 0.000 0.863 40 L CB 0.351 42.485 42.059 0.126 0.000 1.140 40 L HN 0.784 nan 8.230 nan 0.000 0.463 41 L N 3.794 125.054 121.223 0.062 0.000 2.253 41 L HA 0.207 4.512 4.340 -0.058 0.000 0.205 41 L C 0.300 177.216 176.870 0.075 0.000 1.078 41 L CA 0.283 55.148 54.840 0.041 0.000 0.805 41 L CB 0.264 42.334 42.059 0.019 0.000 0.963 41 L HN 0.703 nan 8.230 nan 0.000 0.459 42 c N -2.353 116.317 118.600 0.116 0.000 3.034 42 c HA 0.454 4.989 4.570 -0.058 0.000 0.336 42 c C 0.226 174.434 174.090 0.196 0.000 1.304 42 c CA -1.149 55.257 56.329 0.129 0.000 1.197 42 c CB 0.638 43.184 42.510 0.060 0.000 1.373 42 c HN 0.432 nan 8.230 nan 0.000 0.459 43 G N 0.204 109.128 108.800 0.206 0.000 2.522 43 G HA2 0.915 4.840 3.960 -0.058 0.000 0.304 43 G HA3 0.915 4.840 3.960 -0.058 0.000 0.304 43 G C -0.475 174.541 174.900 0.194 0.000 1.210 43 G CA 0.484 45.733 45.100 0.248 0.000 0.960 43 G HN 1.824 nan 8.290 nan 0.000 0.497 44 A N -0.869 122.080 122.820 0.216 0.000 2.467 44 A HA 0.831 5.116 4.320 -0.058 0.000 0.301 44 A C -0.597 177.124 177.584 0.228 0.000 1.126 44 A CA -0.034 52.123 52.037 0.201 0.000 0.632 44 A CB 0.885 19.997 19.000 0.187 0.000 1.331 44 A HN 1.842 nan 8.150 nan 0.000 0.482 45 S N -0.554 115.282 115.700 0.227 0.000 2.547 45 S HA 0.631 5.066 4.470 -0.058 0.000 0.281 45 S C -1.207 173.536 174.600 0.238 0.000 1.118 45 S CA -0.530 57.819 58.200 0.249 0.000 0.947 45 S CB 1.472 64.795 63.200 0.206 0.000 1.053 45 S HN 1.512 nan 8.310 nan 0.000 0.482 46 L N 3.447 124.827 121.223 0.262 0.000 2.278 46 L HA 0.519 4.825 4.340 -0.058 0.000 0.287 46 L C 0.432 177.411 176.870 0.183 0.000 1.072 46 L CA -0.245 54.734 54.840 0.231 0.000 0.819 46 L CB 0.233 42.428 42.059 0.226 0.000 1.176 46 L HN 0.862 nan 8.230 nan 0.000 0.435 47 I N 1.312 121.993 120.570 0.185 0.000 4.082 47 I HA 0.439 4.575 4.170 -0.058 0.000 0.337 47 I C 0.369 176.574 176.117 0.146 0.000 1.352 47 I CA 0.287 61.663 61.300 0.127 0.000 1.097 47 I CB 0.032 38.105 38.000 0.121 0.000 1.048 47 I HN 0.602 nan 8.210 nan 0.000 0.393 48 S N 0.595 116.433 115.700 0.231 0.000 2.671 48 S HA 0.126 4.561 4.470 -0.058 0.000 0.270 48 S C -0.326 174.505 174.600 0.385 0.000 1.166 48 S CA 0.030 58.407 58.200 0.296 0.000 0.868 48 S CB 0.509 63.883 63.200 0.290 0.000 1.190 48 S HN 0.261 nan 8.310 nan 0.000 0.494 49 D N -0.175 120.439 120.400 0.358 0.000 2.363 49 D HA 0.096 4.702 4.640 -0.058 0.000 0.220 49 D C 1.062 177.417 176.300 0.091 0.000 0.994 49 D CA 0.443 54.562 54.000 0.200 0.000 0.890 49 D CB -0.194 40.519 40.800 -0.145 0.000 0.906 49 D HN 0.527 nan 8.370 nan 0.000 0.530 50 R N -1.882 118.660 120.500 0.070 0.000 2.538 50 R HA 0.224 4.529 4.340 -0.058 0.000 0.372 50 R C -1.032 175.096 176.300 -0.288 0.000 0.950 50 R CA -0.427 55.593 56.100 -0.134 0.000 1.168 50 R CB 0.660 30.806 30.300 -0.256 0.000 1.542 50 R HN -0.003 nan 8.270 nan 0.000 0.536 51 W N 0.229 121.585 121.300 0.094 0.000 2.739 51 W HA 0.506 5.131 4.660 -0.058 0.000 0.331 51 W C -0.716 175.867 176.519 0.107 0.000 1.049 51 W CA -0.747 56.650 57.345 0.086 0.000 1.234 51 W CB 1.840 31.332 29.460 0.053 0.000 1.404 51 W HN -0.348 nan 8.180 nan 0.000 0.477 52 V N 4.715 124.851 119.914 0.370 0.000 2.555 52 V HA 0.459 4.545 4.120 -0.058 0.000 0.302 52 V C -0.831 175.435 176.094 0.288 0.000 1.038 52 V CA -1.075 61.393 62.300 0.281 0.000 0.887 52 V CB 1.577 33.528 31.823 0.214 0.000 0.991 52 V HN 0.356 nan 8.190 nan 0.000 0.434 53 L N 4.180 125.549 121.223 0.244 0.000 2.317 53 L HA 0.891 5.196 4.340 -0.058 0.000 0.281 53 L C -0.093 176.897 176.870 0.201 0.000 1.024 53 L CA 0.889 55.867 54.840 0.230 0.000 0.810 53 L CB 1.835 44.018 42.059 0.206 0.000 1.240 53 L HN 0.863 nan 8.230 nan 0.000 0.427 54 T N 2.878 117.541 114.554 0.182 0.000 2.671 54 T HA 0.808 5.124 4.350 -0.058 0.000 0.300 54 T C -1.339 173.407 174.700 0.077 0.000 1.238 54 T CA -0.065 62.111 62.100 0.126 0.000 1.020 54 T CB 1.173 70.102 68.868 0.102 0.000 1.503 54 T HN 0.896 nan 8.240 nan 0.000 0.497 55 A N 0.767 123.583 122.820 -0.006 0.000 2.331 55 A HA 0.710 4.996 4.320 -0.058 0.000 0.283 55 A C 1.559 179.025 177.584 -0.196 0.000 1.142 55 A CA 0.276 52.267 52.037 -0.078 0.000 0.812 55 A CB 0.203 19.142 19.000 -0.103 0.000 1.074 55 A HN 1.240 nan 8.150 nan 0.000 0.497 56 A N 1.471 124.128 122.820 -0.271 0.000 1.948 56 A HA -0.217 4.068 4.320 -0.058 0.000 0.220 56 A C 1.839 179.195 177.584 -0.380 0.000 1.177 56 A CA 1.996 53.734 52.037 -0.498 0.000 0.636 56 A CB -1.102 17.167 19.000 -1.219 0.000 0.815 56 A HN 1.124 nan 8.150 nan 0.000 0.449 57 H N -1.679 117.270 119.070 -0.201 0.000 2.521 57 H HA -0.086 4.435 4.556 -0.057 0.000 0.286 57 H C 1.881 177.232 175.328 0.038 0.000 1.034 57 H CA 1.370 57.450 56.048 0.053 0.000 1.278 57 H CB -0.908 28.956 29.762 0.170 0.000 1.386 57 H HN 0.427 nan 8.280 nan 0.000 0.567 58 c N 1.117 119.474 118.600 -0.404 0.000 2.419 58 c HA 0.120 4.656 4.570 -0.058 0.000 0.281 58 c C 1.491 175.539 174.090 -0.070 0.000 1.336 58 c CA 0.174 56.375 56.329 -0.213 0.000 1.770 58 c CB -0.875 41.514 42.510 -0.201 0.000 1.929 58 c HN 0.348 nan 8.230 nan 0.000 0.509 59 L N -0.598 120.588 121.223 -0.061 0.000 2.286 59 L HA 0.424 4.730 4.340 -0.058 0.000 0.265 59 L C 0.368 177.228 176.870 -0.016 0.000 1.012 59 L CA -0.312 54.511 54.840 -0.028 0.000 0.818 59 L CB 1.393 43.441 42.059 -0.019 0.000 1.337 59 L HN -0.014 nan 8.230 nan 0.000 0.438 60 T N -2.706 111.828 114.554 -0.034 0.000 2.881 60 T HA 0.204 4.519 4.350 -0.058 0.000 0.278 60 T C 0.699 175.379 174.700 -0.034 0.000 0.982 60 T CA -0.725 61.352 62.100 -0.037 0.000 0.989 60 T CB 1.387 70.233 68.868 -0.038 0.000 1.058 60 T HN 0.465 nan 8.240 nan 0.000 0.529 61 E N 0.718 120.893 120.200 -0.042 0.000 2.097 61 E HA -0.129 4.187 4.350 -0.058 0.000 0.196 61 E C 1.676 178.260 176.600 -0.026 0.000 1.000 61 E CA 1.345 57.723 56.400 -0.037 0.000 0.804 61 E CB -0.417 29.252 29.700 -0.052 0.000 0.740 61 E HN 0.588 nan 8.360 nan 0.000 0.454 62 N N 0.256 118.939 118.700 -0.029 0.000 2.461 62 N HA -0.044 4.662 4.740 -0.058 0.000 0.188 62 N C 0.210 175.706 175.510 -0.024 0.000 1.134 62 N CA 0.371 53.407 53.050 -0.024 0.000 0.878 62 N CB 0.298 38.770 38.487 -0.025 0.000 0.972 62 N HN 0.072 nan 8.380 nan 0.000 0.456 63 D N -0.135 120.248 120.400 -0.028 0.000 2.349 63 D HA 0.096 4.702 4.640 -0.058 0.000 0.215 63 D C 0.407 176.684 176.300 -0.039 0.000 1.016 63 D CA 0.430 54.408 54.000 -0.036 0.000 0.870 63 D CB 0.357 41.133 40.800 -0.040 0.000 0.917 63 D HN 0.338 nan 8.370 nan 0.000 0.524 64 L N -3.117 118.096 121.223 -0.016 0.000 2.654 64 L HA 0.597 4.902 4.340 -0.058 0.000 0.257 64 L C -1.454 175.442 176.870 0.044 0.000 1.093 64 L CA -1.175 53.667 54.840 0.003 0.000 0.903 64 L CB 1.648 43.712 42.059 0.007 0.000 1.520 64 L HN -0.359 nan 8.230 nan 0.000 0.402 65 L N 0.969 122.251 121.223 0.100 0.000 2.350 65 L HA 0.849 5.155 4.340 -0.058 0.000 0.260 65 L C -0.615 176.333 176.870 0.129 0.000 1.015 65 L CA -1.278 53.632 54.840 0.116 0.000 0.821 65 L CB 2.182 44.335 42.059 0.155 0.000 1.370 65 L HN 0.577 nan 8.230 nan 0.000 0.416 66 V N -0.782 119.190 119.914 0.097 0.000 2.483 66 V HA 0.656 4.742 4.120 -0.058 0.000 0.295 66 V C -0.468 175.670 176.094 0.073 0.000 1.035 66 V CA -0.727 61.633 62.300 0.101 0.000 0.896 66 V CB 1.386 33.271 31.823 0.103 0.000 0.986 66 V HN 0.742 nan 8.190 nan 0.000 0.447 67 R N 4.618 125.148 120.500 0.051 0.000 2.439 67 R HA 0.766 5.072 4.340 -0.058 0.000 0.310 67 R C -1.169 175.160 176.300 0.047 0.000 0.955 67 R CA -0.525 55.573 56.100 -0.004 0.000 0.853 67 R CB 2.022 32.238 30.300 -0.141 0.000 1.171 67 R HN 0.762 nan 8.270 nan 0.000 0.449 68 I N 0.590 121.201 120.570 0.069 0.000 2.530 68 I HA 0.464 4.600 4.170 -0.058 0.000 0.297 68 I C 0.957 177.131 176.117 0.096 0.000 1.011 68 I CA -0.615 60.754 61.300 0.116 0.000 1.107 68 I CB 2.131 40.212 38.000 0.135 0.000 1.285 68 I HN 0.893 nan 8.210 nan 0.000 0.436 69 G N 3.373 112.247 108.800 0.124 0.000 2.141 69 G HA2 -0.207 3.718 3.960 -0.058 0.000 0.242 69 G HA3 -0.207 3.718 3.960 -0.058 0.000 0.242 69 G C 0.069 175.015 174.900 0.077 0.000 0.982 69 G CA -0.366 44.803 45.100 0.114 0.000 0.662 69 G HN 0.587 nan 8.290 nan 0.000 0.527 70 K N -1.237 119.248 120.400 0.142 0.000 2.098 70 K HA 0.622 4.907 4.320 -0.058 0.000 0.257 70 K C 0.716 177.530 176.600 0.356 0.000 0.999 70 K CA -0.327 56.047 56.287 0.144 0.000 0.924 70 K CB 1.261 33.756 32.500 -0.009 0.000 1.028 70 K HN 0.295 nan 8.250 nan 0.000 0.466 71 H N -0.574 118.597 119.070 0.167 0.000 2.089 71 H HA 0.114 4.623 4.556 -0.078 0.000 0.206 71 H C 0.075 175.584 175.328 0.302 0.000 0.872 71 H CA 0.209 56.383 56.048 0.210 0.000 0.979 71 H CB 0.441 30.227 29.762 0.041 0.000 1.266 71 H HN 0.457 nan 8.280 nan 0.000 0.389 72 S N 0.856 116.617 115.700 0.102 0.000 2.549 72 S HA 0.108 4.543 4.470 -0.058 0.000 0.279 72 S C 1.446 175.973 174.600 -0.122 0.000 1.321 72 S CA -0.254 57.940 58.200 -0.010 0.000 1.054 72 S CB 0.863 64.047 63.200 -0.026 0.000 0.899 72 S HN 0.551 nan 8.310 nan 0.000 0.497 73 R N 2.275 122.697 120.500 -0.131 0.000 2.061 73 R HA -0.074 4.231 4.340 -0.058 0.000 0.230 73 R C 2.078 178.185 176.300 -0.322 0.000 1.140 73 R CA 2.226 58.074 56.100 -0.419 0.000 0.940 73 R CB -0.894 29.350 30.300 -0.095 0.000 0.839 73 R HN 0.847 nan 8.270 nan 0.000 0.429 74 T N -1.650 112.815 114.554 -0.148 0.000 3.044 74 T HA 0.048 4.364 4.350 -0.058 0.000 0.255 74 T C 1.072 175.714 174.700 -0.097 0.000 1.073 74 T CA -0.186 61.855 62.100 -0.099 0.000 1.125 74 T CB -0.157 68.693 68.868 -0.030 0.000 0.908 74 T HN 0.202 nan 8.240 nan 0.000 0.480 75 R N 0.398 120.844 120.500 -0.090 0.000 2.590 75 R HA 0.233 4.538 4.340 -0.058 0.000 0.274 75 R C 0.239 176.498 176.300 -0.068 0.000 1.061 75 R CA -0.639 55.425 56.100 -0.061 0.000 1.081 75 R CB 0.117 30.381 30.300 -0.060 0.000 0.984 75 R HN 0.364 nan 8.270 nan 0.000 0.448 76 Y N 3.245 123.462 120.300 -0.138 0.000 2.557 76 Y HA 0.315 4.839 4.550 -0.042 0.000 0.436 76 Y C -0.329 175.501 175.900 -0.116 0.000 1.403 76 Y CA -0.385 57.625 58.100 -0.150 0.000 1.960 76 Y CB 0.543 38.929 38.460 -0.124 0.000 1.785 76 Y HN 0.678 nan 8.280 nan 0.000 0.640 77 R N 1.062 121.146 120.500 -0.693 0.000 2.563 77 R HA 0.214 4.520 4.340 -0.058 0.000 0.262 77 R C -1.046 175.088 176.300 -0.277 0.000 1.128 77 R CA -0.179 55.625 56.100 -0.494 0.000 0.969 77 R CB 0.470 30.658 30.300 -0.188 0.000 1.251 77 R HN 0.839 nan 8.270 nan 0.000 0.442 78 N N 2.209 120.797 118.700 -0.186 0.000 2.909 78 N HA -0.209 4.497 4.740 -0.058 0.000 0.242 78 N C 0.053 175.490 175.510 -0.122 0.000 0.975 78 N CA 2.012 55.001 53.050 -0.102 0.000 0.921 78 N CB -1.079 37.365 38.487 -0.071 0.000 1.112 78 N HN 0.658 nan 8.380 nan 0.000 0.581 79 I N -0.459 119.987 120.570 -0.208 0.000 3.669 79 I HA 0.022 4.157 4.170 -0.058 0.000 0.255 79 I C 0.978 177.010 176.117 -0.143 0.000 1.144 79 I CA -0.213 60.946 61.300 -0.235 0.000 1.447 79 I CB 0.090 37.833 38.000 -0.429 0.000 1.622 79 I HN 0.137 nan 8.210 nan 0.000 0.435 80 E N 3.480 123.560 120.200 -0.200 0.000 2.390 80 E HA 0.181 4.496 4.350 -0.058 0.000 0.261 80 E C -0.898 175.676 176.600 -0.043 0.000 1.076 80 E CA -0.251 56.080 56.400 -0.115 0.000 0.905 80 E CB 0.807 30.402 29.700 -0.176 0.000 0.984 80 E HN -0.056 nan 8.360 nan 0.000 0.427 81 K N 2.765 123.179 120.400 0.022 0.000 2.371 81 K HA 0.499 4.784 4.320 -0.058 0.000 0.251 81 K C -0.693 175.942 176.600 0.059 0.000 0.934 81 K CA -0.713 55.607 56.287 0.055 0.000 0.798 81 K CB 1.661 34.202 32.500 0.068 0.000 1.204 81 K HN 0.567 nan 8.250 nan 0.000 0.427 82 I N 1.538 122.149 120.570 0.068 0.000 2.389 82 I HA 0.283 4.418 4.170 -0.058 0.000 0.288 82 I C -0.329 175.813 176.117 0.043 0.000 0.999 82 I CA -0.489 60.842 61.300 0.051 0.000 1.129 82 I CB 1.894 39.923 38.000 0.048 0.000 1.288 82 I HN 0.351 nan 8.210 nan 0.000 0.444 83 S N 6.693 122.418 115.700 0.043 0.000 2.532 83 S HA 0.657 5.093 4.470 -0.058 0.000 0.301 83 S C -0.314 174.302 174.600 0.027 0.000 1.083 83 S CA -0.848 57.371 58.200 0.031 0.000 1.025 83 S CB 2.020 65.238 63.200 0.031 0.000 1.056 83 S HN 0.450 nan 8.310 nan 0.000 0.494 84 M N 1.957 121.563 119.600 0.010 0.000 2.342 84 M HA 0.415 4.861 4.480 -0.058 0.000 0.332 84 M C -1.074 175.219 176.300 -0.010 0.000 1.166 84 M CA -0.751 54.551 55.300 0.004 0.000 1.086 84 M CB 0.491 33.087 32.600 -0.005 0.000 1.541 84 M HN 0.360 nan 8.290 nan 0.000 0.462 85 L N 1.532 122.748 121.223 -0.011 0.000 2.290 85 L HA 0.124 4.430 4.340 -0.058 0.000 0.284 85 L C 1.220 178.062 176.870 -0.048 0.000 1.078 85 L CA 0.436 55.262 54.840 -0.025 0.000 0.815 85 L CB 0.785 42.838 42.059 -0.010 0.000 1.162 85 L HN 0.767 nan 8.230 nan 0.000 0.435 86 E N 2.705 122.861 120.200 -0.074 0.000 2.086 86 E HA -0.018 4.297 4.350 -0.058 0.000 0.190 86 E C 0.030 176.574 176.600 -0.094 0.000 0.975 86 E CA 0.703 57.055 56.400 -0.080 0.000 0.813 86 E CB 0.474 30.115 29.700 -0.099 0.000 0.768 86 E HN 0.439 nan 8.360 nan 0.000 0.457 87 K N -0.067 120.272 120.400 -0.103 0.000 2.569 87 K HA 0.363 4.648 4.320 -0.058 0.000 0.259 87 K C -1.847 174.646 176.600 -0.178 0.000 0.932 87 K CA -0.284 55.879 56.287 -0.206 0.000 0.833 87 K CB 1.294 33.604 32.500 -0.318 0.000 1.340 87 K HN 0.034 nan 8.250 nan 0.000 0.429 88 I N 4.392 124.810 120.570 -0.253 0.000 2.385 88 I HA 0.368 4.503 4.170 -0.058 0.000 0.294 88 I C -0.901 175.048 176.117 -0.280 0.000 0.988 88 I CA -0.770 60.469 61.300 -0.102 0.000 1.265 88 I CB 0.831 38.804 38.000 -0.044 0.000 1.388 88 I HN 0.527 nan 8.210 nan 0.000 0.480 89 Y N 6.253 126.648 120.300 0.159 0.000 2.326 89 Y HA 0.534 5.049 4.550 -0.059 0.000 0.329 89 Y C -0.136 175.989 175.900 0.376 0.000 0.973 89 Y CA -0.704 57.535 58.100 0.231 0.000 1.162 89 Y CB 1.068 39.655 38.460 0.211 0.000 1.147 89 Y HN 0.285 nan 8.280 nan 0.000 0.456 90 I N 3.149 123.955 120.570 0.394 0.000 2.392 90 I HA 0.190 4.325 4.170 -0.058 0.000 0.295 90 I C 0.362 176.570 176.117 0.153 0.000 0.985 90 I CA -0.991 60.449 61.300 0.234 0.000 1.221 90 I CB 0.987 39.071 38.000 0.139 0.000 1.366 90 I HN 0.607 nan 8.210 nan 0.000 0.467 91 H N 8.256 127.096 119.070 -0.383 0.000 3.157 91 H HA 0.012 4.533 4.556 -0.058 0.000 0.299 91 H C -1.530 173.710 175.328 -0.146 0.000 0.961 91 H CA -0.731 54.893 56.048 -0.708 0.000 1.428 91 H CB 1.174 30.414 29.762 -0.871 0.000 1.459 91 H HN 0.369 nan 8.280 nan 0.000 0.566 92 P HA -0.098 nan 4.420 nan 0.000 0.222 92 P C 0.627 178.017 177.300 0.150 0.000 1.147 92 P CA 1.094 64.259 63.100 0.109 0.000 0.790 92 P CB 0.239 31.994 31.700 0.091 0.000 0.780 93 R N -1.406 119.225 120.500 0.217 0.000 2.388 93 R HA 0.091 4.397 4.340 -0.058 0.000 0.247 93 R C 0.402 176.777 176.300 0.126 0.000 0.931 93 R CA -0.607 55.591 56.100 0.162 0.000 1.082 93 R CB -0.544 29.851 30.300 0.157 0.000 1.135 93 R HN 0.177 nan 8.270 nan 0.000 0.525 94 Y N 2.323 122.653 120.300 0.049 0.000 2.729 94 Y HA -0.052 4.464 4.550 -0.057 0.000 0.331 94 Y C 0.029 175.935 175.900 0.010 0.000 1.208 94 Y CA -0.676 57.431 58.100 0.011 0.000 1.521 94 Y CB 0.095 38.604 38.460 0.081 0.000 1.233 94 Y HN -0.120 nan 8.280 nan 0.000 0.539 95 N N 8.587 127.116 118.700 -0.285 0.000 2.949 95 N HA 0.032 4.738 4.740 -0.058 0.000 0.243 95 N C -0.293 174.865 175.510 -0.587 0.000 1.113 95 N CA -0.650 52.123 53.050 -0.462 0.000 0.980 95 N CB -0.273 38.043 38.487 -0.284 0.000 1.256 95 N HN 0.812 nan 8.380 nan 0.000 0.508 96 W N 3.260 124.081 121.300 -0.798 0.000 2.979 96 W HA 0.176 4.802 4.660 -0.057 0.000 0.425 96 W C 0.834 177.157 176.519 -0.327 0.000 0.884 96 W CA -0.570 56.395 57.345 -0.633 0.000 2.044 96 W CB -0.710 28.363 29.460 -0.644 0.000 0.872 96 W HN 0.514 nan 8.180 nan 0.000 0.759 97 E N 3.020 123.018 120.200 -0.338 0.000 2.430 97 E HA -0.380 3.935 4.350 -0.058 0.000 0.243 97 E C 0.912 177.336 176.600 -0.292 0.000 1.111 97 E CA 3.160 59.397 56.400 -0.271 0.000 1.097 97 E CB -0.171 29.382 29.700 -0.245 0.000 0.941 97 E HN 0.527 nan 8.360 nan 0.000 0.473 98 N N -2.003 116.510 118.700 -0.312 0.000 2.073 98 N HA 0.057 4.763 4.740 -0.058 0.000 0.227 98 N C 0.073 175.349 175.510 -0.391 0.000 1.367 98 N CA 0.434 53.236 53.050 -0.414 0.000 0.775 98 N CB -0.271 38.014 38.487 -0.337 0.000 1.234 98 N HN 0.278 nan 8.380 nan 0.000 0.512 99 L N -0.293 120.793 121.223 -0.229 0.000 3.865 99 L HA -0.224 4.081 4.340 -0.058 0.000 0.408 99 L C -0.550 176.379 176.870 0.097 0.000 1.209 99 L CA 0.719 55.561 54.840 0.003 0.000 0.940 99 L CB -1.738 40.319 42.059 -0.003 0.000 1.971 99 L HN 0.256 nan 8.230 nan 0.000 0.899 100 D N 1.356 121.752 120.400 -0.006 0.000 2.443 100 D HA 0.174 4.779 4.640 -0.058 0.000 0.239 100 D C 0.943 177.279 176.300 0.060 0.000 1.136 100 D CA 0.416 54.428 54.000 0.021 0.000 0.879 100 D CB 0.443 41.214 40.800 -0.049 0.000 1.195 100 D HN 0.194 nan 8.370 nan 0.000 0.443 101 R N 1.463 121.959 120.500 -0.006 0.000 3.336 101 R HA -0.214 4.091 4.340 -0.058 0.000 0.260 101 R C -0.731 175.559 176.300 -0.017 0.000 1.032 101 R CA 0.438 56.443 56.100 -0.159 0.000 0.693 101 R CB -1.607 28.422 30.300 -0.453 0.000 1.134 101 R HN 0.424 nan 8.270 nan 0.000 0.433 102 D N 1.389 121.847 120.400 0.097 0.000 2.545 102 D HA 0.303 4.909 4.640 -0.058 0.000 0.227 102 D C -0.192 176.096 176.300 -0.021 0.000 1.150 102 D CA 0.243 54.292 54.000 0.082 0.000 1.046 102 D CB 0.084 41.038 40.800 0.256 0.000 1.098 102 D HN 0.391 nan 8.370 nan 0.000 0.502 103 I N 1.037 121.520 120.570 -0.144 0.000 2.775 103 I HA 0.642 4.777 4.170 -0.058 0.000 0.295 103 I C -1.789 174.299 176.117 -0.049 0.000 1.287 103 I CA -0.577 60.695 61.300 -0.047 0.000 1.029 103 I CB 1.716 39.724 38.000 0.013 0.000 1.282 103 I HN 0.254 nan 8.210 nan 0.000 0.426 104 A N 7.067 129.963 122.820 0.128 0.000 2.572 104 A HA 0.822 5.107 4.320 -0.058 0.000 0.295 104 A C -2.025 175.794 177.584 0.391 0.000 1.072 104 A CA -0.533 51.669 52.037 0.275 0.000 0.691 104 A CB 1.705 20.785 19.000 0.133 0.000 1.291 104 A HN 0.626 nan 8.150 nan 0.000 0.404 105 L N 1.038 122.570 121.223 0.516 0.000 2.330 105 L HA 0.733 5.038 4.340 -0.058 0.000 0.271 105 L C -0.411 176.761 176.870 0.504 0.000 1.013 105 L CA -0.379 54.733 54.840 0.454 0.000 0.816 105 L CB 1.918 44.160 42.059 0.305 0.000 1.287 105 L HN 0.760 nan 8.230 nan 0.000 0.435 106 M N 2.860 122.741 119.600 0.470 0.000 2.204 106 M HA 0.389 4.834 4.480 -0.058 0.000 0.293 106 M C -0.852 175.572 176.300 0.207 0.000 0.994 106 M CA -0.461 55.035 55.300 0.327 0.000 0.925 106 M CB 2.285 34.996 32.600 0.185 0.000 1.577 106 M HN 0.332 nan 8.290 nan 0.000 0.439 107 K N 3.930 124.300 120.400 -0.051 0.000 2.201 107 K HA 0.621 4.907 4.320 -0.058 0.000 0.278 107 K C -1.225 175.190 176.600 -0.309 0.000 1.027 107 K CA -0.442 55.462 56.287 -0.638 0.000 0.909 107 K CB 0.919 32.852 32.500 -0.945 0.000 1.062 107 K HN 0.719 nan 8.250 nan 0.000 0.465 108 L N 4.618 125.659 121.223 -0.304 0.000 2.399 108 L HA 0.207 4.512 4.340 -0.058 0.000 0.266 108 L C 1.525 178.304 176.870 -0.153 0.000 1.114 108 L CA -0.655 54.092 54.840 -0.155 0.000 0.804 108 L CB 0.933 42.935 42.059 -0.095 0.000 1.146 108 L HN 0.701 nan 8.230 nan 0.000 0.451 109 K N 1.143 121.488 120.400 -0.091 0.000 2.063 109 K HA -0.060 4.225 4.320 -0.058 0.000 0.208 109 K C 0.059 176.619 176.600 -0.068 0.000 1.048 109 K CA 1.494 57.738 56.287 -0.072 0.000 0.928 109 K CB 0.018 32.492 32.500 -0.044 0.000 0.713 109 K HN 0.517 nan 8.250 nan 0.000 0.442 110 K N 0.426 120.789 120.400 -0.060 0.000 2.426 110 K HA 0.312 4.598 4.320 -0.058 0.000 0.251 110 K C -2.759 173.806 176.600 -0.058 0.000 0.941 110 K CA -2.181 54.074 56.287 -0.053 0.000 0.808 110 K CB 1.995 34.474 32.500 -0.035 0.000 1.265 110 K HN -0.172 nan 8.250 nan 0.000 0.432 111 P HA -0.001 nan 4.420 nan 0.000 0.271 111 P C -0.555 176.706 177.300 -0.065 0.000 1.216 111 P CA -0.423 62.631 63.100 -0.076 0.000 0.776 111 P CB 0.712 32.350 31.700 -0.103 0.000 0.881 112 V N 2.564 122.455 119.914 -0.039 0.000 2.546 112 V HA 0.502 4.587 4.120 -0.058 0.000 0.284 112 V C 0.085 176.129 176.094 -0.083 0.000 1.050 112 V CA -0.603 61.699 62.300 0.004 0.000 0.981 112 V CB 0.734 32.619 31.823 0.104 0.000 0.990 112 V HN 0.750 nan 8.190 nan 0.000 0.474 113 A N 6.785 129.580 122.820 -0.041 0.000 2.366 113 A HA 0.635 4.921 4.320 -0.058 0.000 0.272 113 A C -0.355 177.291 177.584 0.103 0.000 1.135 113 A CA -0.378 51.606 52.037 -0.087 0.000 0.804 113 A CB -0.014 18.970 19.000 -0.027 0.000 1.064 113 A HN 0.682 nan 8.150 nan 0.000 0.499 114 F N 1.594 121.576 119.950 0.053 0.000 2.444 114 F HA 0.475 4.965 4.527 -0.061 0.000 0.331 114 F C 1.343 177.188 175.800 0.076 0.000 1.167 114 F CA 0.059 58.106 58.000 0.079 0.000 1.262 114 F CB 0.729 39.784 39.000 0.092 0.000 1.196 114 F HN 0.771 nan 8.300 nan 0.000 0.583 115 S N -0.470 115.397 115.700 0.278 0.000 2.757 115 S HA 0.333 4.768 4.470 -0.058 0.000 0.285 115 S C 0.132 174.714 174.600 -0.030 0.000 1.196 115 S CA -0.741 57.530 58.200 0.117 0.000 0.856 115 S CB 1.207 64.489 63.200 0.137 0.000 1.212 115 S HN 0.335 nan 8.310 nan 0.000 0.516 116 D N 0.020 120.263 120.400 -0.262 0.000 2.221 116 D HA 0.015 4.621 4.640 -0.058 0.000 0.204 116 D C 0.856 176.778 176.300 -0.631 0.000 0.982 116 D CA 1.626 55.293 54.000 -0.555 0.000 0.857 116 D CB -0.293 39.958 40.800 -0.915 0.000 0.934 116 D HN 0.602 nan 8.370 nan 0.000 0.475 117 Y N -0.720 119.565 120.300 -0.026 0.000 2.442 117 Y HA 0.356 4.891 4.550 -0.026 0.000 0.250 117 Y C 0.714 176.598 175.900 -0.027 0.000 1.113 117 Y CA -0.186 57.884 58.100 -0.051 0.000 1.273 117 Y CB 0.731 39.168 38.460 -0.037 0.000 1.138 117 Y HN -0.189 nan 8.280 nan 0.000 0.522 118 I N 0.335 120.981 120.570 0.128 0.000 2.439 118 I HA 0.383 4.518 4.170 -0.058 0.000 0.285 118 I C -1.253 174.935 176.117 0.119 0.000 1.021 118 I CA -0.545 60.846 61.300 0.151 0.000 1.091 118 I CB 1.619 39.757 38.000 0.231 0.000 1.242 118 I HN 0.031 nan 8.210 nan 0.000 0.439 119 H N 6.962 125.965 119.070 -0.112 0.000 3.140 119 H HA 0.359 4.880 4.556 -0.059 0.000 0.336 119 H C -2.958 172.322 175.328 -0.080 0.000 1.142 119 H CA -0.863 55.004 56.048 -0.301 0.000 1.308 119 H CB 2.949 32.608 29.762 -0.172 0.000 1.970 119 H HN 0.218 nan 8.280 nan 0.000 0.521 120 P HA 0.125 nan 4.420 nan 0.000 0.277 120 P C -0.540 176.781 177.300 0.034 0.000 1.240 120 P CA -0.353 62.661 63.100 -0.144 0.000 0.798 120 P CB 1.769 33.292 31.700 -0.295 0.000 0.979 121 V N 2.778 122.639 119.914 -0.089 0.000 2.904 121 V HA 0.191 4.277 4.120 -0.058 0.000 0.305 121 V C 0.083 175.979 176.094 -0.329 0.000 1.067 121 V CA -0.317 61.649 62.300 -0.558 0.000 1.044 121 V CB 1.032 32.247 31.823 -1.013 0.000 1.050 121 V HN 0.701 nan 8.190 nan 0.000 0.475 122 C N 5.330 124.390 119.300 -0.400 0.000 2.520 122 C HA 0.505 4.930 4.460 -0.058 0.000 0.376 122 C C 0.170 175.116 174.990 -0.074 0.000 1.268 122 C CA -0.824 58.021 59.018 -0.288 0.000 2.414 122 C CB 0.010 27.364 27.740 -0.642 0.000 2.521 122 C HN 0.712 nan 8.230 nan 0.000 0.618 123 L N 3.639 124.911 121.223 0.082 0.000 2.325 123 L HA 0.460 4.766 4.340 -0.058 0.000 0.278 123 L C -1.995 175.078 176.870 0.338 0.000 1.023 123 L CA -1.472 53.486 54.840 0.196 0.000 0.811 123 L CB 1.327 43.472 42.059 0.144 0.000 1.249 123 L HN 0.441 nan 8.230 nan 0.000 0.431 124 P HA 0.150 nan 4.420 nan 0.000 0.274 124 P C -1.553 175.826 177.300 0.132 0.000 1.231 124 P CA -0.398 62.781 63.100 0.132 0.000 0.790 124 P CB 0.927 32.655 31.700 0.047 0.000 0.951 125 D N -0.000 120.356 120.400 -0.073 0.000 2.569 125 D HA 0.251 4.856 4.640 -0.058 0.000 0.266 125 D C 1.320 177.237 176.300 -0.638 0.000 1.164 125 D CA -0.849 53.093 54.000 -0.096 0.000 1.071 125 D CB 0.575 41.358 40.800 -0.028 0.000 1.183 125 D HN 0.208 nan 8.370 nan 0.000 0.613 126 R N -0.732 119.360 120.500 -0.680 0.000 2.105 126 R HA -0.179 4.126 4.340 -0.058 0.000 0.239 126 R C 1.237 177.165 176.300 -0.620 0.000 1.135 126 R CA 1.662 57.152 56.100 -1.018 0.000 0.967 126 R CB -0.005 30.125 30.300 -0.283 0.000 0.861 126 R HN 0.490 nan 8.270 nan 0.000 0.442 127 E N -0.540 119.430 120.200 -0.383 0.000 2.170 127 E HA 0.005 4.321 4.350 -0.058 0.000 0.191 127 E C 0.079 176.495 176.600 -0.307 0.000 0.981 127 E CA 0.827 57.063 56.400 -0.274 0.000 0.830 127 E CB 0.169 29.761 29.700 -0.180 0.000 0.775 127 E HN 0.142 nan 8.360 nan 0.000 0.470 128 T N 2.164 116.491 114.554 -0.377 0.000 2.738 128 T HA 0.023 4.339 4.350 -0.058 0.000 0.277 128 T C 0.871 175.347 174.700 -0.373 0.000 0.981 128 T CA 0.648 62.480 62.100 -0.446 0.000 1.211 128 T CB -0.054 68.415 68.868 -0.664 0.000 0.932 128 T HN 0.221 nan 8.240 nan 0.000 0.522 129 L N 0.384 121.508 121.223 -0.164 0.000 2.208 129 L HA -0.122 4.183 4.340 -0.058 0.000 0.478 129 L C 0.610 177.347 176.870 -0.221 0.000 0.724 129 L CA 0.296 55.091 54.840 -0.075 0.000 2.975 129 L CB -0.934 41.087 42.059 -0.064 0.000 0.837 129 L HN 0.458 nan 8.230 nan 0.000 0.703 130 L N 3.202 124.242 121.223 -0.306 0.000 2.423 130 L HA 0.330 4.635 4.340 -0.058 0.000 0.249 130 L C 0.124 176.755 176.870 -0.399 0.000 1.276 130 L CA 1.249 55.855 54.840 -0.390 0.000 1.199 130 L CB -0.028 41.768 42.059 -0.439 0.000 1.407 130 L HN 0.256 nan 8.230 nan 0.000 0.410 131 Q N 1.727 121.223 119.800 -0.508 0.000 2.356 131 Q HA 0.547 4.852 4.340 -0.058 0.000 0.270 131 Q C -0.114 175.669 176.000 -0.362 0.000 1.058 131 Q CA -0.789 54.680 55.803 -0.556 0.000 0.802 131 Q CB 2.456 30.572 28.738 -1.037 0.000 1.303 131 Q HN 0.607 nan 8.270 nan 0.000 0.444 132 A N 0.925 123.613 122.820 -0.220 0.000 2.565 132 A HA 0.367 4.652 4.320 -0.058 0.000 0.237 132 A C 1.242 178.817 177.584 -0.015 0.000 1.053 132 A CA 1.317 53.287 52.037 -0.110 0.000 0.755 132 A CB -0.602 18.343 19.000 -0.091 0.000 0.980 132 A HN 1.085 nan 8.150 nan 0.000 0.506 133 G N 0.712 109.533 108.800 0.034 0.000 2.268 133 G HA2 -0.243 3.683 3.960 -0.058 0.000 0.240 133 G HA3 -0.243 3.683 3.960 -0.058 0.000 0.240 133 G C 0.110 175.135 174.900 0.207 0.000 1.010 133 G CA 0.424 45.589 45.100 0.107 0.000 0.618 133 G HN 0.830 nan 8.290 nan 0.000 0.516 134 Y N 2.415 122.684 120.300 -0.053 0.000 2.442 134 Y HA 0.489 5.005 4.550 -0.058 0.000 0.330 134 Y C 1.243 177.125 175.900 -0.030 0.000 1.129 134 Y CA -0.494 57.576 58.100 -0.050 0.000 1.365 134 Y CB 0.597 39.014 38.460 -0.071 0.000 1.233 134 Y HN 0.148 nan 8.280 nan 0.000 0.529 135 K N 2.171 122.606 120.400 0.058 0.000 2.143 135 K HA 0.614 4.900 4.320 -0.058 0.000 0.272 135 K C 0.427 177.012 176.600 -0.024 0.000 1.001 135 K CA -0.499 55.800 56.287 0.021 0.000 0.915 135 K CB 1.248 33.738 32.500 -0.017 0.000 1.047 135 K HN 0.845 nan 8.250 nan 0.000 0.458 136 G N 1.091 109.808 108.800 -0.138 0.000 2.735 136 G HA2 0.523 4.448 3.960 -0.058 0.000 0.301 136 G HA3 0.523 4.448 3.960 -0.058 0.000 0.301 136 G C -1.313 173.207 174.900 -0.633 0.000 1.279 136 G CA -0.670 44.049 45.100 -0.636 0.000 1.019 136 G HN 0.517 nan 8.290 nan 0.000 0.497 137 R N -0.515 119.577 120.500 -0.679 0.000 2.513 137 R HA 0.607 4.913 4.340 -0.058 0.000 0.301 137 R C -1.572 174.553 176.300 -0.292 0.000 0.968 137 R CA -0.397 55.519 56.100 -0.306 0.000 0.872 137 R CB 1.985 32.255 30.300 -0.051 0.000 1.177 137 R HN 0.327 nan 8.270 nan 0.000 0.444 138 V N 3.112 122.953 119.914 -0.122 0.000 2.628 138 V HA 0.568 4.653 4.120 -0.058 0.000 0.306 138 V C -0.338 175.754 176.094 -0.003 0.000 1.045 138 V CA -0.655 61.656 62.300 0.018 0.000 0.905 138 V CB 2.070 33.999 31.823 0.177 0.000 0.997 138 V HN 0.990 nan 8.190 nan 0.000 0.436 139 T N 0.369 114.917 114.554 -0.011 0.000 2.900 139 T HA 0.950 5.266 4.350 -0.058 0.000 0.295 139 T C -0.198 174.406 174.700 -0.160 0.000 1.044 139 T CA -0.325 61.702 62.100 -0.121 0.000 0.995 139 T CB 2.089 70.854 68.868 -0.171 0.000 1.072 139 T HN 1.408 nan 8.240 nan 0.000 0.473 140 G N -0.054 108.562 108.800 -0.307 0.000 2.349 140 G HA2 0.418 4.343 3.960 -0.058 0.000 0.294 140 G HA3 0.418 4.343 3.960 -0.058 0.000 0.294 140 G C -1.358 173.311 174.900 -0.385 0.000 1.380 140 G CA -0.851 44.056 45.100 -0.322 0.000 0.811 140 G HN 0.652 nan 8.290 nan 0.000 0.519 141 W N 1.190 122.514 121.300 0.039 0.000 3.067 141 W HA 0.389 5.017 4.660 -0.053 0.000 0.417 141 W C 1.045 177.587 176.519 0.038 0.000 1.029 141 W CA -0.149 57.210 57.345 0.024 0.000 1.992 141 W CB 0.788 30.261 29.460 0.022 0.000 1.122 141 W HN 0.794 nan 8.180 nan 0.000 0.681 142 G N 1.352 110.270 108.800 0.196 0.000 2.611 142 G HA2 0.015 3.940 3.960 -0.058 0.000 0.273 142 G HA3 0.015 3.940 3.960 -0.058 0.000 0.273 142 G C 0.275 175.244 174.900 0.115 0.000 1.305 142 G CA -0.489 44.703 45.100 0.154 0.000 1.010 142 G HN -0.100 nan 8.290 nan 0.000 0.509 143 N N -0.667 118.091 118.700 0.096 0.000 2.395 143 N HA -0.003 4.702 4.740 -0.058 0.000 0.246 143 N C 1.363 176.911 175.510 0.063 0.000 1.246 143 N CA -0.076 53.019 53.050 0.075 0.000 0.879 143 N CB 1.057 39.584 38.487 0.066 0.000 1.098 143 N HN 0.328 nan 8.380 nan 0.000 0.444 144 L N 0.363 121.618 121.223 0.053 0.000 2.446 144 L HA 0.101 4.407 4.340 -0.058 0.000 0.219 144 L C 0.523 177.416 176.870 0.039 0.000 1.116 144 L CA 0.893 55.758 54.840 0.043 0.000 0.844 144 L CB -0.031 42.050 42.059 0.037 0.000 0.970 144 L HN 0.312 nan 8.230 nan 0.000 0.457 145 K N -0.523 119.901 120.400 0.040 0.000 2.502 145 K HA 0.136 4.421 4.320 -0.058 0.000 0.257 145 K C 0.169 176.792 176.600 0.037 0.000 0.938 145 K CA -0.426 55.882 56.287 0.035 0.000 0.819 145 K CB 2.740 35.258 32.500 0.029 0.000 1.333 145 K HN -0.203 nan 8.250 nan 0.000 0.434 146 E N 1.122 121.343 120.200 0.034 0.000 2.038 146 E HA -0.111 4.205 4.350 -0.058 0.000 0.195 146 E C -0.233 176.387 176.600 0.033 0.000 1.000 146 E CA 1.404 57.826 56.400 0.035 0.000 0.803 146 E CB 0.317 30.036 29.700 0.031 0.000 0.750 146 E HN 0.423 nan 8.360 nan 0.000 0.448 147 T N -1.388 113.183 114.554 0.028 0.000 2.893 147 T HA 0.552 4.868 4.350 -0.058 0.000 0.293 147 T C -1.287 173.427 174.700 0.024 0.000 1.027 147 T CA 0.099 62.215 62.100 0.026 0.000 0.988 147 T CB 1.254 70.135 68.868 0.022 0.000 1.043 147 T HN 0.438 nan 8.240 nan 0.000 0.461 151 Q N 1.369 121.198 119.800 0.048 0.000 2.257 151 Q HA 0.529 4.835 4.340 -0.058 0.000 0.262 151 Q C -2.536 173.502 176.000 0.063 0.000 0.997 151 Q CA -1.616 54.226 55.803 0.064 0.000 0.873 151 Q CB 2.631 31.409 28.738 0.066 0.000 1.312 151 Q HN 0.377 nan 8.270 nan 0.000 0.450 152 P HA 0.146 nan 4.420 nan 0.000 0.282 152 P C -0.074 177.274 177.300 0.081 0.000 1.259 152 P CA -0.364 62.780 63.100 0.074 0.000 0.826 152 P CB 1.183 32.931 31.700 0.080 0.000 1.064 153 S N 0.181 115.909 115.700 0.047 0.000 2.439 153 S HA 0.136 4.572 4.470 -0.058 0.000 0.224 153 S C 1.154 175.767 174.600 0.022 0.000 1.029 153 S CA 0.431 58.650 58.200 0.031 0.000 0.946 153 S CB -0.673 62.535 63.200 0.014 0.000 0.797 153 S HN 0.540 nan 8.310 nan 0.000 0.504 154 V N -1.417 118.488 119.914 -0.015 0.000 3.141 154 V HA 0.713 4.798 4.120 -0.058 0.000 0.312 154 V C -0.325 175.709 176.094 -0.099 0.000 1.157 154 V CA -1.684 60.531 62.300 -0.141 0.000 1.041 154 V CB 1.174 32.663 31.823 -0.556 0.000 1.071 154 V HN 0.213 nan 8.190 nan 0.000 0.441 155 L N 2.632 123.716 121.223 -0.232 0.000 2.578 155 L HA 0.246 4.551 4.340 -0.058 0.000 0.279 155 L C 0.233 176.894 176.870 -0.349 0.000 1.227 155 L CA 1.215 55.719 54.840 -0.559 0.000 0.900 155 L CB -0.073 41.650 42.059 -0.559 0.000 1.144 155 L HN 0.836 nan 8.230 nan 0.000 0.496 156 Q N 3.953 123.548 119.800 -0.342 0.000 2.248 156 Q HA 0.634 4.940 4.340 -0.058 0.000 0.263 156 Q C -1.139 174.757 176.000 -0.173 0.000 1.007 156 Q CA -0.631 55.065 55.803 -0.180 0.000 0.877 156 Q CB 2.425 31.101 28.738 -0.103 0.000 1.315 156 Q HN 0.558 nan 8.270 nan 0.000 0.454 157 V N 0.772 120.627 119.914 -0.099 0.000 2.888 157 V HA 0.746 4.831 4.120 -0.058 0.000 0.309 157 V C -1.630 174.450 176.094 -0.024 0.000 1.114 157 V CA -0.641 61.614 62.300 -0.075 0.000 0.940 157 V CB 2.297 34.069 31.823 -0.085 0.000 1.021 157 V HN 0.533 nan 8.190 nan 0.000 0.426 158 V N 6.277 126.189 119.914 -0.004 0.000 2.891 158 V HA 0.653 4.738 4.120 -0.058 0.000 0.304 158 V C -1.291 174.820 176.094 0.028 0.000 1.171 158 V CA -0.662 61.660 62.300 0.036 0.000 0.943 158 V CB 2.651 34.516 31.823 0.070 0.000 1.037 158 V HN 0.998 nan 8.190 nan 0.000 0.427 159 N N 6.008 124.740 118.700 0.054 0.000 2.430 159 N HA 0.766 5.471 4.740 -0.058 0.000 0.292 159 N C -1.237 174.300 175.510 0.045 0.000 1.051 159 N CA -0.240 52.824 53.050 0.022 0.000 0.917 159 N CB 2.067 40.579 38.487 0.041 0.000 1.164 159 N HN 0.582 nan 8.380 nan 0.000 0.484 160 L N 1.824 123.026 121.223 -0.034 0.000 2.455 160 L HA 0.515 4.820 4.340 -0.058 0.000 0.264 160 L C -2.557 174.265 176.870 -0.080 0.000 0.968 160 L CA -1.859 52.908 54.840 -0.122 0.000 0.827 160 L CB 3.138 45.213 42.059 0.026 0.000 1.317 160 L HN 0.272 nan 8.230 nan 0.000 0.407 161 P HA 0.297 nan 4.420 nan 0.000 0.285 161 P C -0.402 176.888 177.300 -0.017 0.000 1.259 161 P CA -0.272 62.771 63.100 -0.094 0.000 0.794 161 P CB 1.214 32.808 31.700 -0.176 0.000 0.940 162 I N 2.302 122.896 120.570 0.041 0.000 2.754 162 I HA 0.047 4.182 4.170 -0.058 0.000 0.285 162 I C 0.624 176.690 176.117 -0.085 0.000 1.166 162 I CA 0.209 61.495 61.300 -0.025 0.000 1.417 162 I CB 0.474 38.408 38.000 -0.110 0.000 1.382 162 I HN 0.078 nan 8.210 nan 0.000 0.588 163 V N 5.036 124.865 119.914 -0.142 0.000 2.715 163 V HA 0.221 4.306 4.120 -0.058 0.000 0.310 163 V C -0.243 175.737 176.094 -0.190 0.000 1.054 163 V CA -0.941 61.227 62.300 -0.220 0.000 0.928 163 V CB 1.846 33.395 31.823 -0.458 0.000 1.007 163 V HN 0.636 nan 8.190 nan 0.000 0.437 164 E N 2.689 122.793 120.200 -0.162 0.000 2.502 164 E HA 0.040 4.355 4.350 -0.058 0.000 0.261 164 E C 1.140 177.674 176.600 -0.110 0.000 0.974 164 E CA 0.190 56.522 56.400 -0.114 0.000 0.936 164 E CB 0.319 29.969 29.700 -0.084 0.000 0.926 164 E HN 0.376 nan 8.360 nan 0.000 0.459 165 R N 3.720 124.183 120.500 -0.061 0.000 2.091 165 R HA -0.129 4.176 4.340 -0.058 0.000 0.238 165 R C -0.812 175.485 176.300 -0.004 0.000 1.136 165 R CA 1.483 57.572 56.100 -0.019 0.000 0.959 165 R CB -1.345 28.963 30.300 0.013 0.000 0.856 165 R HN 0.486 nan 8.270 nan 0.000 0.437 166 P HA -0.069 nan 4.420 nan 0.000 0.218 166 P C 1.473 178.775 177.300 0.003 0.000 1.149 166 P CA 0.890 63.995 63.100 0.009 0.000 0.817 166 P CB 0.026 31.728 31.700 0.004 0.000 0.785 167 V N -0.972 118.914 119.914 -0.046 0.000 2.548 167 V HA -0.221 3.864 4.120 -0.058 0.000 0.249 167 V C 2.460 178.503 176.094 -0.085 0.000 1.055 167 V CA 1.603 63.862 62.300 -0.067 0.000 1.065 167 V CB -1.344 30.391 31.823 -0.146 0.000 0.681 167 V HN 0.207 nan 8.190 nan 0.000 0.462 168 c N -0.434 118.094 118.600 -0.122 0.000 2.432 168 c HA -0.153 4.383 4.570 -0.058 0.000 0.277 168 c C 2.771 177.000 174.090 0.231 0.000 1.249 168 c CA 1.113 57.417 56.329 -0.041 0.000 1.725 168 c CB -0.842 41.617 42.510 -0.087 0.000 2.028 168 c HN 0.533 nan 8.230 nan 0.000 0.477 169 K N 0.600 121.102 120.400 0.170 0.000 2.044 169 K HA -0.210 4.076 4.320 -0.058 0.000 0.210 169 K C 1.171 177.860 176.600 0.149 0.000 1.049 169 K CA 1.947 58.332 56.287 0.163 0.000 0.927 169 K CB -0.297 32.264 32.500 0.101 0.000 0.713 169 K HN 0.417 nan 8.250 nan 0.000 0.443 170 D N -0.562 119.912 120.400 0.123 0.000 2.349 170 D HA -0.043 4.562 4.640 -0.058 0.000 0.224 170 D C 1.441 177.832 176.300 0.152 0.000 1.029 170 D CA 0.599 54.667 54.000 0.114 0.000 0.879 170 D CB 0.314 41.166 40.800 0.086 0.000 0.906 170 D HN 0.260 nan 8.370 nan 0.000 0.528 171 S N -1.824 114.008 115.700 0.220 0.000 2.535 171 S HA 0.104 4.539 4.470 -0.058 0.000 0.214 171 S C 0.853 175.598 174.600 0.241 0.000 0.980 171 S CA -0.228 58.133 58.200 0.268 0.000 0.907 171 S CB 0.727 64.192 63.200 0.441 0.000 0.790 171 S HN 0.022 nan 8.310 nan 0.000 0.510 172 T N 0.290 114.976 114.554 0.219 0.000 2.868 172 T HA 0.495 4.810 4.350 -0.058 0.000 0.306 172 T C -0.096 174.666 174.700 0.102 0.000 1.224 172 T CA -0.791 61.417 62.100 0.180 0.000 1.012 172 T CB 1.635 70.652 68.868 0.248 0.000 1.221 172 T HN 0.170 nan 8.240 nan 0.000 0.499 173 R N 1.460 121.991 120.500 0.050 0.000 2.280 173 R HA 0.320 4.625 4.340 -0.058 0.000 0.195 173 R C 0.726 177.001 176.300 -0.043 0.000 0.935 173 R CA -0.000 56.103 56.100 0.005 0.000 1.033 173 R CB 0.139 30.433 30.300 -0.011 0.000 0.964 173 R HN 0.458 nan 8.270 nan 0.000 0.489 174 I N 2.363 122.884 120.570 -0.082 0.000 2.588 174 I HA 0.002 4.137 4.170 -0.058 0.000 0.283 174 I C 0.761 176.809 176.117 -0.115 0.000 1.119 174 I CA -0.015 61.165 61.300 -0.200 0.000 1.419 174 I CB 0.449 38.151 38.000 -0.497 0.000 1.394 174 I HN 0.081 nan 8.210 nan 0.000 0.562 175 R N 6.171 126.593 120.500 -0.131 0.000 2.296 175 R HA 0.231 4.536 4.340 -0.058 0.000 0.323 175 R C -0.670 175.613 176.300 -0.028 0.000 1.067 175 R CA -0.630 55.433 56.100 -0.061 0.000 0.946 175 R CB 0.389 30.647 30.300 -0.071 0.000 0.991 175 R HN 0.350 nan 8.270 nan 0.000 0.448 176 I N 4.365 124.968 120.570 0.056 0.000 2.428 176 I HA 0.120 4.256 4.170 -0.058 0.000 0.289 176 I C 1.053 177.235 176.117 0.110 0.000 1.019 176 I CA -0.098 61.288 61.300 0.142 0.000 1.351 176 I CB 1.047 39.189 38.000 0.236 0.000 1.412 176 I HN 0.699 nan 8.210 nan 0.000 0.513 177 T N 0.445 115.074 114.554 0.125 0.000 2.938 177 T HA 0.384 4.699 4.350 -0.058 0.000 0.285 177 T C 0.546 175.314 174.700 0.113 0.000 1.028 177 T CA -0.655 61.496 62.100 0.086 0.000 1.005 177 T CB 1.576 70.475 68.868 0.050 0.000 1.157 177 T HN 0.413 nan 8.240 nan 0.000 0.550 178 D N 0.331 120.771 120.400 0.067 0.000 2.348 178 D HA -0.007 4.598 4.640 -0.058 0.000 0.216 178 D C 1.015 177.353 176.300 0.063 0.000 0.970 178 D CA 0.561 54.597 54.000 0.059 0.000 0.889 178 D CB -0.138 40.662 40.800 0.001 0.000 0.912 178 D HN 0.467 nan 8.370 nan 0.000 0.524 179 N N 0.127 118.875 118.700 0.078 0.000 2.314 179 N HA 0.077 4.783 4.740 -0.058 0.000 0.200 179 N C 0.167 175.825 175.510 0.247 0.000 1.135 179 N CA 0.230 53.348 53.050 0.113 0.000 0.835 179 N CB 0.442 38.948 38.487 0.032 0.000 0.989 179 N HN 0.305 nan 8.380 nan 0.000 0.478 180 M N 0.061 119.836 119.600 0.293 0.000 2.619 180 M HA 0.523 4.969 4.480 -0.058 0.000 0.297 180 M C -1.014 175.495 176.300 0.348 0.000 1.229 180 M CA -1.090 54.382 55.300 0.286 0.000 0.860 180 M CB 2.375 35.175 32.600 0.334 0.000 1.741 180 M HN -0.089 nan 8.290 nan 0.000 0.462 181 F N -0.220 119.784 119.950 0.091 0.000 2.650 181 F HA 0.915 5.407 4.527 -0.058 0.000 0.320 181 F C -0.944 174.712 175.800 -0.239 0.000 1.091 181 F CA -1.357 56.602 58.000 -0.069 0.000 0.962 181 F CB 1.025 39.916 39.000 -0.183 0.000 1.363 181 F HN 0.874 nan 8.300 nan 0.000 0.482 182 c N 1.604 120.039 118.600 -0.275 0.000 2.614 182 c HA 1.003 5.538 4.570 -0.058 0.000 0.320 182 c C -0.610 173.350 174.090 -0.217 0.000 1.200 182 c CA -0.134 55.823 56.329 -0.621 0.000 1.700 182 c CB 0.661 42.346 42.510 -1.374 0.000 2.275 182 c HN 1.450 nan 8.230 nan 0.000 0.492 183 A N 2.331 125.106 122.820 -0.076 0.000 2.422 183 A HA 0.734 5.019 4.320 -0.058 0.000 0.302 183 A C -1.451 176.232 177.584 0.165 0.000 1.041 183 A CA -0.411 51.656 52.037 0.050 0.000 0.708 183 A CB 0.645 19.683 19.000 0.063 0.000 1.257 183 A HN 0.894 nan 8.150 nan 0.000 0.414 184 Y N 1.186 121.606 120.300 0.200 0.000 2.346 184 Y HA 0.264 4.779 4.550 -0.059 0.000 0.330 184 Y C 1.293 177.305 175.900 0.188 0.000 1.178 184 Y CA 0.282 58.481 58.100 0.166 0.000 1.331 184 Y CB 1.186 39.699 38.460 0.087 0.000 1.253 184 Y HN 0.753 nan 8.280 nan 0.000 0.529 185 K N 1.346 121.969 120.400 0.373 0.000 2.459 185 K HA 0.035 4.320 4.320 -0.058 0.000 0.193 185 K C -0.129 176.567 176.600 0.161 0.000 1.030 185 K CA 0.083 56.541 56.287 0.285 0.000 1.026 185 K CB -0.036 32.619 32.500 0.259 0.000 0.809 185 K HN 0.504 nan 8.250 nan 0.000 0.504 186 K N 1.092 121.267 120.400 -0.374 0.000 5.365 186 K HA -0.274 4.012 4.320 -0.058 0.000 0.564 186 K C -0.298 176.046 176.600 -0.427 0.000 2.545 186 K CA 1.085 57.010 56.287 -0.603 0.000 1.976 186 K CB -0.091 31.648 32.500 -1.269 0.000 1.595 186 K HN 0.222 nan 8.250 nan 0.000 0.346 187 R N -0.281 120.121 120.500 -0.162 0.000 3.029 187 R HA 0.769 5.075 4.340 -0.058 0.000 0.239 187 R C -0.115 176.299 176.300 0.190 0.000 1.351 187 R CA -0.581 55.555 56.100 0.060 0.000 1.052 187 R CB 2.068 32.378 30.300 0.016 0.000 1.354 187 R HN 0.872 nan 8.270 nan 0.000 0.499 188 G N 0.798 109.695 108.800 0.161 0.000 2.379 188 G HA2 0.200 4.125 3.960 -0.058 0.000 0.609 188 G HA3 0.200 4.125 3.960 -0.058 0.000 0.609 188 G C -1.987 172.997 174.900 0.141 0.000 1.484 188 G CA -0.698 44.493 45.100 0.152 0.000 0.921 188 G HN 0.546 nan 8.290 nan 0.000 0.658 189 D N -0.639 119.831 120.400 0.116 0.000 2.694 189 D HA 0.723 5.329 4.640 -0.058 0.000 0.260 189 D C 0.379 176.747 176.300 0.114 0.000 1.250 189 D CA 0.633 54.703 54.000 0.116 0.000 0.763 189 D CB 1.739 42.583 40.800 0.074 0.000 1.311 189 D HN 1.207 nan 8.370 nan 0.000 0.420 190 A N 0.270 123.168 122.820 0.130 0.000 2.296 190 A HA 0.674 4.960 4.320 -0.058 0.000 0.264 190 A C 0.143 177.773 177.584 0.077 0.000 1.097 190 A CA -0.090 52.014 52.037 0.111 0.000 0.811 190 A CB 0.579 19.654 19.000 0.124 0.000 1.072 190 A HN 0.664 nan 8.150 nan 0.000 0.495 191 c N -1.154 117.495 118.600 0.081 0.000 3.276 191 c HA 0.485 5.020 4.570 -0.058 0.000 0.370 191 c C -0.540 173.605 174.090 0.093 0.000 1.624 191 c CA -0.596 55.779 56.329 0.077 0.000 1.179 191 c CB 0.874 43.425 42.510 0.069 0.000 1.909 191 c HN 0.942 nan 8.230 nan 0.000 0.434 192 E N 0.163 120.417 120.200 0.089 0.000 2.529 192 E HA 0.322 4.638 4.350 -0.058 0.000 0.259 192 E C 1.041 177.709 176.600 0.114 0.000 0.966 192 E CA 1.826 58.286 56.400 0.101 0.000 0.937 192 E CB 0.476 30.226 29.700 0.083 0.000 0.923 192 E HN 1.391 nan 8.360 nan 0.000 0.468 193 G N 4.575 113.454 108.800 0.132 0.000 2.195 193 G HA2 -0.252 3.674 3.960 -0.058 0.000 0.246 193 G HA3 -0.252 3.674 3.960 -0.058 0.000 0.246 193 G C 0.640 175.644 174.900 0.175 0.000 0.984 193 G CA 0.339 45.530 45.100 0.152 0.000 0.633 193 G HN 0.561 nan 8.290 nan 0.000 0.525 194 D N 0.816 121.310 120.400 0.155 0.000 2.346 194 D HA 0.189 4.794 4.640 -0.058 0.000 0.206 194 D C 1.407 177.803 176.300 0.161 0.000 1.001 194 D CA 0.668 54.758 54.000 0.149 0.000 0.871 194 D CB 0.066 40.940 40.800 0.123 0.000 0.943 194 D HN 0.345 nan 8.370 nan 0.000 0.518 195 S N -0.345 115.460 115.700 0.174 0.000 2.599 195 S HA 0.213 4.648 4.470 -0.058 0.000 0.303 195 S C 1.583 176.247 174.600 0.106 0.000 1.267 195 S CA 1.017 59.330 58.200 0.188 0.000 1.055 195 S CB 0.604 63.961 63.200 0.262 0.000 0.790 195 S HN 0.508 nan 8.310 nan 0.000 0.500 196 G N 2.322 111.179 108.800 0.096 0.000 2.253 196 G HA2 -0.208 3.718 3.960 -0.058 0.000 0.251 196 G HA3 -0.208 3.718 3.960 -0.058 0.000 0.251 196 G C 0.444 175.433 174.900 0.149 0.000 0.998 196 G CA 0.087 45.233 45.100 0.076 0.000 0.621 196 G HN 1.151 nan 8.290 nan 0.000 0.524 197 G N 0.806 109.711 108.800 0.174 0.000 2.599 197 G HA2 0.600 4.525 3.960 -0.058 0.000 0.264 197 G HA3 0.600 4.525 3.960 -0.058 0.000 0.264 197 G C -1.989 173.046 174.900 0.226 0.000 1.200 197 G CA -0.259 44.954 45.100 0.189 0.000 0.896 197 G HN 0.359 nan 8.290 nan 0.000 0.536 198 P HA 0.271 nan 4.420 nan 0.000 0.286 198 P C -1.367 176.096 177.300 0.271 0.000 1.261 198 P CA -0.533 62.715 63.100 0.247 0.000 0.821 198 P CB 1.449 33.282 31.700 0.222 0.000 1.013 199 F N 4.638 124.667 119.950 0.131 0.000 2.334 199 F HA 0.357 4.850 4.527 -0.057 0.000 0.367 199 F C -0.264 175.596 175.800 0.099 0.000 1.115 199 F CA -0.444 57.584 58.000 0.047 0.000 1.116 199 F CB 0.540 39.460 39.000 -0.133 0.000 1.230 199 F HN 0.153 nan 8.300 nan 0.000 0.484 200 V N 4.192 124.057 119.914 -0.082 0.000 3.019 200 V HA 0.722 4.807 4.120 -0.058 0.000 0.317 200 V C -0.669 175.464 176.094 0.065 0.000 1.094 200 V CA -0.974 61.386 62.300 0.101 0.000 1.000 200 V CB 2.159 34.119 31.823 0.229 0.000 1.060 200 V HN 0.786 nan 8.190 nan 0.000 0.443 201 M N 2.152 121.872 119.600 0.200 0.000 2.433 201 M HA 0.518 4.963 4.480 -0.058 0.000 0.290 201 M C -1.022 175.204 176.300 -0.124 0.000 1.173 201 M CA -0.511 54.819 55.300 0.049 0.000 0.905 201 M CB 2.781 35.404 32.600 0.039 0.000 1.692 201 M HN 0.813 nan 8.290 nan 0.000 0.462 202 K N 1.393 121.479 120.400 -0.524 0.000 2.293 202 K HA 0.405 4.690 4.320 -0.058 0.000 0.267 202 K C 0.158 176.523 176.600 -0.392 0.000 1.010 202 K CA -0.145 55.610 56.287 -0.887 0.000 0.875 202 K CB 1.634 33.155 32.500 -1.632 0.000 1.106 202 K HN 0.767 nan 8.250 nan 0.000 0.450 203 S N 3.853 119.451 115.700 -0.169 0.000 2.154 203 S HA -0.159 4.277 4.470 -0.058 0.000 0.154 203 S C 0.859 175.381 174.600 -0.129 0.000 1.392 203 S CA 1.462 59.609 58.200 -0.089 0.000 2.418 203 S CB -0.277 62.949 63.200 0.042 0.000 0.325 203 S HN 1.006 nan 8.310 nan 0.000 0.348 204 N N 1.886 120.582 118.700 -0.006 0.000 2.231 204 N HA -0.320 4.385 4.740 -0.058 0.000 0.232 204 N C -0.025 175.479 175.510 -0.010 0.000 1.357 204 N CA 1.744 54.800 53.050 0.010 0.000 0.795 204 N CB -2.310 36.209 38.487 0.053 0.000 1.266 204 N HN 0.657 nan 8.380 nan 0.000 0.616 205 N N -2.208 116.461 118.700 -0.051 0.000 2.741 205 N HA -0.209 4.497 4.740 -0.058 0.000 0.251 205 N C -0.901 174.533 175.510 -0.126 0.000 1.112 205 N CA 1.329 54.318 53.050 -0.103 0.000 0.750 205 N CB -1.023 37.430 38.487 -0.057 0.000 1.119 205 N HN 0.698 nan 8.380 nan 0.000 0.561 206 R N -0.711 119.725 120.500 -0.107 0.000 2.540 206 R HA 0.328 4.634 4.340 -0.058 0.000 0.287 206 R C -0.202 175.915 176.300 -0.304 0.000 0.980 206 R CA -0.559 55.439 56.100 -0.171 0.000 0.966 206 R CB 0.672 30.822 30.300 -0.250 0.000 1.106 206 R HN 0.035 nan 8.270 nan 0.000 0.480 207 W N 2.049 123.216 121.300 -0.221 0.000 2.311 207 W HA 0.208 4.838 4.660 -0.051 0.000 0.310 207 W C -0.378 175.801 176.519 -0.567 0.000 1.274 207 W CA 0.103 57.281 57.345 -0.278 0.000 1.215 207 W CB 0.286 29.571 29.460 -0.293 0.000 1.227 207 W HN 0.412 nan 8.180 nan 0.000 0.523 208 Y N 1.395 121.681 120.300 -0.023 0.000 2.429 208 Y HA 0.236 4.752 4.550 -0.057 0.000 0.342 208 Y C 0.207 176.092 175.900 -0.025 0.000 1.004 208 Y CA -1.329 56.736 58.100 -0.058 0.000 1.075 208 Y CB 1.694 40.130 38.460 -0.040 0.000 1.214 208 Y HN 0.302 nan 8.280 nan 0.000 0.455 209 Q N 3.315 123.179 119.800 0.107 0.000 2.360 209 Q HA 0.239 4.545 4.340 -0.058 0.000 0.254 209 Q C -0.084 176.050 176.000 0.224 0.000 0.975 209 Q CA -0.450 55.430 55.803 0.128 0.000 0.912 209 Q CB 0.689 29.464 28.738 0.062 0.000 1.212 209 Q HN 0.779 nan 8.270 nan 0.000 0.452 210 M N 1.843 121.615 119.600 0.288 0.000 2.486 210 M HA 0.283 4.729 4.480 -0.058 0.000 0.264 210 M C 0.718 177.230 176.300 0.353 0.000 1.125 210 M CA 0.539 55.987 55.300 0.247 0.000 1.144 210 M CB 0.210 32.905 32.600 0.157 0.000 1.353 210 M HN 0.564 nan 8.290 nan 0.000 0.466 211 G N 0.355 109.429 108.800 0.457 0.000 2.642 211 G HA2 0.734 4.659 3.960 -0.058 0.000 0.293 211 G HA3 0.734 4.659 3.960 -0.058 0.000 0.293 211 G C -1.462 173.644 174.900 0.343 0.000 1.341 211 G CA -0.530 44.810 45.100 0.401 0.000 0.916 211 G HN 0.128 nan 8.290 nan 0.000 0.474 212 I N 0.639 121.383 120.570 0.289 0.000 2.466 212 I HA 0.244 4.379 4.170 -0.058 0.000 0.289 212 I C 0.037 176.328 176.117 0.291 0.000 1.026 212 I CA -1.041 60.426 61.300 0.279 0.000 1.078 212 I CB 2.405 40.528 38.000 0.205 0.000 1.249 212 I HN 0.159 nan 8.210 nan 0.000 0.429 213 V N 5.119 125.221 119.914 0.313 0.000 2.475 213 V HA -0.058 4.028 4.120 -0.058 0.000 0.292 213 V C 0.898 177.057 176.094 0.109 0.000 1.003 213 V CA 0.760 63.138 62.300 0.130 0.000 1.120 213 V CB 0.508 32.437 31.823 0.177 0.000 0.937 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.226 120.905 115.700 -0.035 0.000 2.942 214 S HA 0.340 4.776 4.470 -0.058 0.000 0.220 214 S C 0.095 174.807 174.600 0.185 0.000 0.945 214 S CA 0.100 58.412 58.200 0.186 0.000 0.851 214 S CB 0.473 63.781 63.200 0.180 0.000 0.820 214 S HN 0.890 nan 8.310 nan 0.000 0.624 215 W N -0.441 120.786 121.300 -0.122 0.000 2.923 215 W HA 0.629 5.254 4.660 -0.058 0.000 0.373 215 W C -0.382 176.114 176.519 -0.038 0.000 1.205 215 W CA -0.454 56.814 57.345 -0.127 0.000 1.180 215 W CB 0.273 29.627 29.460 -0.176 0.000 1.477 215 W HN 0.555 nan 8.180 nan 0.000 0.581 216 G N 0.238 109.223 108.800 0.309 0.000 2.342 216 G HA2 0.463 4.388 3.960 -0.058 0.000 0.297 216 G HA3 0.463 4.388 3.960 -0.058 0.000 0.297 216 G C -2.002 173.065 174.900 0.278 0.000 1.313 216 G CA -0.858 44.368 45.100 0.210 0.000 0.830 216 G HN 0.557 nan 8.290 nan 0.000 0.506 220 c N 0.888 119.510 118.600 0.037 0.000 3.370 220 c HA 0.804 5.339 4.570 -0.058 0.000 0.190 220 c C 0.116 174.221 174.090 0.025 0.000 1.647 220 c CA -0.616 55.734 56.329 0.035 0.000 1.277 220 c CB -1.323 41.213 42.510 0.044 0.000 2.037 220 c HN 0.604 nan 8.230 nan 0.000 0.537 221 R N 0.008 120.494 120.500 -0.023 0.000 2.833 221 R HA 0.171 4.476 4.340 -0.058 0.000 0.259 221 R C -2.193 174.066 176.300 -0.067 0.000 1.047 221 R CA -0.706 55.377 56.100 -0.028 0.000 0.916 221 R CB 0.925 31.217 30.300 -0.014 0.000 1.259 221 R HN 0.173 nan 8.270 nan 0.000 0.482 222 D N 0.107 120.479 120.400 -0.047 0.000 2.389 222 D HA 0.335 4.941 4.640 -0.058 0.000 0.247 222 D C 1.275 177.524 176.300 -0.086 0.000 1.128 222 D CA 2.014 55.977 54.000 -0.062 0.000 0.884 222 D CB 0.944 41.730 40.800 -0.024 0.000 1.194 222 D HN 0.727 nan 8.370 nan 0.000 0.441 223 G N 1.595 110.305 108.800 -0.151 0.000 2.179 223 G HA2 -0.242 3.683 3.960 -0.058 0.000 0.260 223 G HA3 -0.242 3.683 3.960 -0.058 0.000 0.260 223 G C 0.336 175.120 174.900 -0.193 0.000 0.977 223 G CA 0.140 45.174 45.100 -0.110 0.000 0.641 223 G HN 0.413 nan 8.290 nan 0.000 0.533 224 K N -0.665 119.535 120.400 -0.333 0.000 2.238 224 K HA 0.775 5.061 4.320 -0.058 0.000 0.239 224 K C -0.947 175.252 176.600 -0.669 0.000 0.987 224 K CA -0.660 55.473 56.287 -0.256 0.000 0.857 224 K CB 1.619 34.092 32.500 -0.045 0.000 1.154 224 K HN 0.194 nan 8.250 nan 0.000 0.439 225 Y N -1.490 118.822 120.300 0.019 0.000 2.534 225 Y HA 0.357 4.872 4.550 -0.058 0.000 0.345 225 Y C 0.639 176.420 175.900 -0.198 0.000 1.031 225 Y CA -1.101 56.932 58.100 -0.112 0.000 1.022 225 Y CB 2.011 40.313 38.460 -0.263 0.000 1.292 225 Y HN 0.715 nan 8.280 nan 0.000 0.459 226 G N 1.542 110.301 108.800 -0.068 0.000 2.442 226 G HA2 0.413 4.338 3.960 -0.058 0.000 0.249 226 G HA3 0.413 4.338 3.960 -0.058 0.000 0.249 226 G C -1.321 173.170 174.900 -0.682 0.000 1.263 226 G CA -0.054 44.879 45.100 -0.278 0.000 0.846 226 G HN 0.339 nan 8.290 nan 0.000 0.555 227 F N 0.403 119.739 119.950 -1.024 0.000 2.450 227 F HA 0.563 5.055 4.527 -0.058 0.000 0.332 227 F C -0.368 174.687 175.800 -1.241 0.000 1.093 227 F CA -0.386 56.936 58.000 -1.130 0.000 1.003 227 F CB 2.069 39.985 39.000 -1.806 0.000 1.151 227 F HN 0.347 nan 8.300 nan 0.000 0.474 228 Y N -0.036 119.877 120.300 -0.645 0.000 2.477 228 Y HA 0.383 4.898 4.550 -0.059 0.000 0.347 228 Y C 0.115 175.729 175.900 -0.476 0.000 0.981 228 Y CA -1.330 56.361 58.100 -0.683 0.000 1.033 228 Y CB 1.763 39.421 38.460 -1.338 0.000 1.245 228 Y HN 0.414 nan 8.280 nan 0.000 0.455 229 T N 2.775 117.320 114.554 -0.014 0.000 2.888 229 T HA -0.049 4.266 4.350 -0.058 0.000 0.301 229 T C -0.147 174.682 174.700 0.216 0.000 1.001 229 T CA -0.046 62.124 62.100 0.118 0.000 1.147 229 T CB -0.141 68.818 68.868 0.151 0.000 0.931 229 T HN 0.460 nan 8.240 nan 0.000 0.541 230 H N 4.336 123.537 119.070 0.219 0.000 3.157 230 H HA 0.145 4.666 4.556 -0.057 0.000 0.260 230 H C 1.039 176.510 175.328 0.238 0.000 1.232 230 H CA -0.505 55.742 56.048 0.331 0.000 1.488 230 H CB -0.099 29.830 29.762 0.280 0.000 1.548 230 H HN 0.391 nan 8.280 nan 0.000 0.487 231 V N 5.945 126.103 119.914 0.406 0.000 2.295 231 V HA -0.290 3.796 4.120 -0.058 0.000 0.246 231 V C 2.231 178.523 176.094 0.330 0.000 1.049 231 V CA 1.901 64.397 62.300 0.326 0.000 1.024 231 V CB -0.860 31.135 31.823 0.287 0.000 0.648 231 V HN 0.629 nan 8.190 nan 0.000 0.447 232 F N 1.268 121.413 119.950 0.325 0.000 2.171 232 F HA -0.138 4.354 4.527 -0.058 0.000 0.300 232 F C 2.488 178.385 175.800 0.162 0.000 1.090 232 F CA 1.537 59.671 58.000 0.223 0.000 1.293 232 F CB -0.316 38.805 39.000 0.200 0.000 1.013 232 F HN -0.042 nan 8.300 nan 0.000 0.486 233 R N 0.389 120.802 120.500 -0.146 0.000 2.189 233 R HA 0.001 4.306 4.340 -0.058 0.000 0.223 233 R C 1.564 177.736 176.300 -0.213 0.000 1.092 233 R CA 0.956 56.836 56.100 -0.368 0.000 0.989 233 R CB -0.532 29.562 30.300 -0.344 0.000 0.876 233 R HN 0.389 nan 8.270 nan 0.000 0.457 234 L N -0.046 121.148 121.223 -0.049 0.000 2.818 234 L HA 0.182 4.488 4.340 -0.058 0.000 0.243 234 L C 1.953 178.923 176.870 0.167 0.000 1.185 234 L CA -0.059 54.832 54.840 0.085 0.000 0.988 234 L CB 0.173 42.297 42.059 0.108 0.000 1.292 234 L HN -0.052 nan 8.230 nan 0.000 0.519 235 K N 1.460 121.856 120.400 -0.007 0.000 2.217 235 K HA -0.146 4.139 4.320 -0.058 0.000 0.202 235 K C 2.431 179.042 176.600 0.019 0.000 1.051 235 K CA 1.296 57.597 56.287 0.024 0.000 0.952 235 K CB 0.185 32.679 32.500 -0.011 0.000 0.736 235 K HN 0.272 nan 8.250 nan 0.000 0.453 236 K N 0.387 120.784 120.400 -0.006 0.000 2.103 236 K HA -0.208 4.078 4.320 -0.058 0.000 0.207 236 K C 1.494 178.140 176.600 0.076 0.000 1.048 236 K CA 1.657 57.956 56.287 0.020 0.000 0.930 236 K CB -1.339 31.170 32.500 0.015 0.000 0.716 236 K HN 0.559 nan 8.250 nan 0.000 0.444 237 W N 0.473 121.768 121.300 -0.008 0.000 2.418 237 W HA 0.024 4.648 4.660 -0.059 0.000 0.292 237 W C 1.704 178.190 176.519 -0.056 0.000 1.213 237 W CA 1.268 58.601 57.345 -0.021 0.000 1.283 237 W CB 0.025 29.511 29.460 0.042 0.000 1.119 237 W HN 0.224 nan 8.180 nan 0.000 0.542 238 I N 0.886 121.456 120.570 -0.001 0.000 2.163 238 I HA -0.403 3.732 4.170 -0.058 0.000 0.243 238 I C 2.636 178.498 176.117 -0.424 0.000 1.085 238 I CA 1.669 62.791 61.300 -0.297 0.000 1.347 238 I CB -0.696 37.287 38.000 -0.028 0.000 1.044 238 I HN 0.105 nan 8.210 nan 0.000 0.408 239 Q N 0.492 120.144 119.800 -0.247 0.000 2.124 239 Q HA -0.234 4.071 4.340 -0.058 0.000 0.202 239 Q C 2.214 178.036 176.000 -0.297 0.000 0.977 239 Q CA 1.040 56.702 55.803 -0.235 0.000 0.850 239 Q CB -0.419 28.246 28.738 -0.122 0.000 0.901 239 Q HN 0.418 nan 8.270 nan 0.000 0.429 240 K N 1.173 121.390 120.400 -0.305 0.000 2.032 240 K HA -0.130 4.155 4.320 -0.058 0.000 0.209 240 K C 2.054 178.418 176.600 -0.393 0.000 1.048 240 K CA 1.155 57.264 56.287 -0.296 0.000 0.927 240 K CB -0.227 32.128 32.500 -0.243 0.000 0.712 240 K HN 0.080 nan 8.250 nan 0.000 0.441 241 V N 2.974 122.517 119.914 -0.619 0.000 2.307 241 V HA -0.245 3.840 4.120 -0.058 0.000 0.245 241 V C 2.394 178.158 176.094 -0.550 0.000 1.045 241 V CA 1.829 63.765 62.300 -0.607 0.000 1.024 241 V CB -0.519 30.666 31.823 -1.064 0.000 0.651 241 V HN 0.390 nan 8.190 nan 0.000 0.449 242 I N -1.222 118.910 120.570 -0.730 0.000 2.315 242 I HA -0.142 3.993 4.170 -0.058 0.000 0.248 242 I C 2.039 177.982 176.117 -0.291 0.000 1.117 242 I CA 1.843 62.720 61.300 -0.706 0.000 1.404 242 I CB -0.997 36.512 38.000 -0.818 0.000 1.071 242 I HN 0.207 nan 8.210 nan 0.000 0.419 243 D N 1.052 121.291 120.400 -0.269 0.000 2.144 243 D HA -0.149 4.456 4.640 -0.058 0.000 0.199 243 D C 1.490 177.681 176.300 -0.182 0.000 0.984 243 D CA 1.003 54.898 54.000 -0.175 0.000 0.834 243 D CB -0.089 40.615 40.800 -0.161 0.000 0.955 243 D HN 0.623 nan 8.370 nan 0.000 0.465 255 F N 0.000 119.934 119.950 -0.027 0.000 2.286 255 F HA 0.000 4.493 4.527 -0.057 0.000 0.279 255 F CA 0.000 58.071 58.000 0.118 0.000 1.383 255 F CB 0.000 39.092 39.000 0.153 0.000 1.145 255 F HN 0.000 nan 8.300 nan 0.000 0.574