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 1hut_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 KWIQKVIDQF GE 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 0.000 176.129 176.117 0.021 0.000 1.063 16 I CA 0.000 61.314 61.300 0.023 0.000 1.566 16 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 17 V N 5.171 125.106 119.914 0.035 0.000 2.567 17 V HA 0.381 4.501 4.120 0.000 0.000 0.289 17 V C 0.113 176.222 176.094 0.026 0.000 1.049 17 V CA -0.493 61.825 62.300 0.029 0.000 0.969 17 V CB 1.293 33.139 31.823 0.038 0.000 0.995 17 V HN 0.799 nan 8.190 nan 0.000 0.471 18 E N 2.293 122.500 120.200 0.012 0.000 2.202 18 E HA -0.195 4.156 4.350 0.000 0.000 0.169 18 E C 0.388 176.993 176.600 0.009 0.000 1.536 18 E CA 1.102 57.505 56.400 0.005 0.000 0.664 18 E CB -0.994 28.708 29.700 0.003 0.000 1.064 18 E HN 1.004 nan 8.360 nan 0.000 0.327 19 G N -0.476 108.322 108.800 -0.002 0.000 3.119 19 G HA2 0.778 4.738 3.960 0.000 0.000 0.206 19 G HA3 0.778 4.738 3.960 0.000 0.000 0.206 19 G C -0.654 174.234 174.900 -0.021 0.000 1.313 19 G CA 0.074 45.167 45.100 -0.011 0.000 1.010 19 G HN 0.712 nan 8.290 nan 0.000 0.578 20 S N -0.216 115.464 115.700 -0.033 0.000 2.333 20 S HA 0.217 4.687 4.470 0.000 0.000 0.250 20 S C -1.498 173.075 174.600 -0.044 0.000 0.959 20 S CA -0.722 57.459 58.200 -0.032 0.000 1.037 20 S CB 1.169 64.354 63.200 -0.025 0.000 1.215 20 S HN 0.454 nan 8.310 nan 0.000 0.410 21 D N 2.964 123.339 120.400 -0.041 0.000 3.434 21 D HA 0.136 4.776 4.640 0.000 0.000 0.215 21 D C 1.132 177.418 176.300 -0.024 0.000 1.157 21 D CA 1.328 55.305 54.000 -0.039 0.000 0.785 21 D CB 0.312 41.104 40.800 -0.013 0.000 1.164 21 D HN 0.962 nan 8.370 nan 0.000 0.580 22 A N 3.912 126.700 122.820 -0.053 0.000 2.521 22 A HA 0.034 4.354 4.320 0.000 0.000 0.237 22 A C 0.845 178.418 177.584 -0.019 0.000 1.087 22 A CA 0.159 52.152 52.037 -0.072 0.000 0.777 22 A CB 0.407 19.318 19.000 -0.148 0.000 1.035 22 A HN 0.608 nan 8.150 nan 0.000 0.510 23 E N -0.604 119.538 120.200 -0.097 0.000 2.359 23 E HA 0.353 4.704 4.350 0.000 0.000 0.255 23 E C 0.212 176.675 176.600 -0.229 0.000 1.191 23 E CA -0.691 55.627 56.400 -0.137 0.000 0.952 23 E CB 0.423 30.055 29.700 -0.113 0.000 1.152 23 E HN 0.583 nan 8.360 nan 0.000 0.496 24 I N 0.754 121.191 120.570 -0.221 0.000 2.664 24 I HA 0.128 4.298 4.170 0.000 0.000 0.284 24 I C 0.949 176.990 176.117 -0.126 0.000 1.154 24 I CA 0.434 61.622 61.300 -0.187 0.000 1.402 24 I CB -1.373 36.587 38.000 -0.067 0.000 1.395 24 I HN 0.705 nan 8.210 nan 0.000 0.545 25 G N 5.040 113.779 108.800 -0.102 0.000 2.233 25 G HA2 -0.388 3.572 3.960 0.000 0.000 0.270 25 G HA3 -0.388 3.572 3.960 0.000 0.000 0.270 25 G C 0.844 175.538 174.900 -0.342 0.000 1.011 25 G CA 0.738 45.745 45.100 -0.156 0.000 0.762 25 G HN 0.747 nan 8.290 nan 0.000 0.511 26 M N -0.241 119.150 119.600 -0.348 0.000 2.327 26 M HA -0.112 4.368 4.480 0.000 0.000 0.258 26 M C 0.967 176.799 176.300 -0.780 0.000 1.079 26 M CA 2.190 57.229 55.300 -0.434 0.000 1.056 26 M CB 0.015 32.420 32.600 -0.324 0.000 1.387 26 M HN 0.317 nan 8.290 nan 0.000 0.423 27 S N -1.210 113.941 115.700 -0.915 0.000 2.407 27 S HA 0.245 4.716 4.470 0.000 0.000 0.166 27 S C -2.047 171.855 174.600 -1.164 0.000 1.445 27 S CA -1.002 56.256 58.200 -1.570 0.000 1.260 27 S CB 0.520 63.080 63.200 -1.067 0.000 1.401 27 S HN 0.135 nan 8.310 nan 0.000 0.379 28 P HA -0.160 nan 4.420 nan 0.000 0.218 28 P C 0.864 178.167 177.300 0.005 0.000 1.147 28 P CA 1.348 64.325 63.100 -0.205 0.000 0.827 28 P CB -0.375 31.310 31.700 -0.025 0.000 0.778 29 W N -0.786 120.529 121.300 0.024 0.000 3.405 29 W HA 0.406 5.066 4.660 0.001 0.000 0.300 29 W C 0.293 176.850 176.519 0.063 0.000 1.286 29 W CA -0.694 56.672 57.345 0.034 0.000 1.762 29 W CB -1.288 28.171 29.460 -0.002 0.000 1.087 29 W HN -0.090 nan 8.180 nan 0.000 0.703 30 Q N 1.773 121.590 119.800 0.029 0.000 2.278 30 Q HA 0.416 4.756 4.340 0.000 0.000 0.257 30 Q C -0.451 175.722 176.000 0.288 0.000 0.928 30 Q CA -0.365 55.514 55.803 0.127 0.000 0.932 30 Q CB 1.538 30.241 28.738 -0.059 0.000 1.221 30 Q HN 0.104 nan 8.270 nan 0.000 0.434 31 V N 3.741 123.846 119.914 0.319 0.000 3.211 31 V HA 0.517 4.637 4.120 0.000 0.000 0.319 31 V C -0.307 175.952 176.094 0.274 0.000 1.096 31 V CA -0.914 61.548 62.300 0.269 0.000 1.029 31 V CB 1.785 33.732 31.823 0.208 0.000 1.137 31 V HN 0.879 nan 8.190 nan 0.000 0.453 32 M N 1.889 121.558 119.600 0.116 0.000 2.124 32 M HA 0.464 4.944 4.480 0.000 0.000 0.280 32 M C -1.415 174.948 176.300 0.105 0.000 0.954 32 M CA -0.237 55.081 55.300 0.030 0.000 0.958 32 M CB 1.328 33.794 32.600 -0.223 0.000 1.611 32 M HN 0.507 nan 8.290 nan 0.000 0.449 33 L N 4.860 126.170 121.223 0.145 0.000 2.361 33 L HA 0.369 4.709 4.340 0.000 0.000 0.278 33 L C -1.475 175.524 176.870 0.215 0.000 1.113 33 L CA 0.133 55.061 54.840 0.147 0.000 0.849 33 L CB 0.418 42.548 42.059 0.117 0.000 1.155 33 L HN 0.666 nan 8.230 nan 0.000 0.452 34 F N 4.693 124.636 119.950 -0.013 0.000 2.536 34 F HA 0.444 4.972 4.527 0.001 0.000 0.322 34 F C 0.200 175.992 175.800 -0.014 0.000 1.144 34 F CA -0.862 57.122 58.000 -0.026 0.000 0.924 34 F CB 1.225 40.196 39.000 -0.048 0.000 1.181 34 F HN 0.411 nan 8.300 nan 0.000 0.438 35 R N 2.104 122.334 120.500 -0.451 0.000 2.697 35 R HA 0.381 4.721 4.340 0.000 0.000 0.262 35 R C -0.103 175.966 176.300 -0.385 0.000 1.255 35 R CA -0.072 55.841 56.100 -0.312 0.000 1.136 35 R CB 0.181 30.324 30.300 -0.260 0.000 1.169 35 R HN 0.585 nan 8.270 nan 0.000 0.594 36 S N 1.982 117.629 115.700 -0.089 0.000 4.176 36 S HA -0.047 4.423 4.470 0.000 0.000 0.501 36 S C -1.983 172.567 174.600 -0.083 0.000 0.996 36 S CA -0.366 57.791 58.200 -0.072 0.000 1.361 36 S CB -0.653 62.517 63.200 -0.050 0.000 0.860 36 S HN 0.432 nan 8.310 nan 0.000 0.534 37 P HA 0.179 nan 4.420 nan 0.000 0.289 37 P C -0.717 176.492 177.300 -0.151 0.000 1.299 37 P CA -0.722 62.328 63.100 -0.084 0.000 0.766 37 P CB 0.329 31.991 31.700 -0.064 0.000 1.226 38 Q N 0.623 120.341 119.800 -0.136 0.000 2.257 38 Q HA 0.118 4.458 4.340 0.000 0.000 0.273 38 Q C -0.408 175.359 176.000 -0.389 0.000 1.153 38 Q CA 0.700 56.362 55.803 -0.236 0.000 0.922 38 Q CB -0.365 28.375 28.738 0.004 0.000 1.242 38 Q HN 0.489 nan 8.270 nan 0.000 0.409 39 E N 1.511 121.197 120.200 -0.856 0.000 2.449 39 E HA 0.534 4.884 4.350 0.000 0.000 0.278 39 E C -1.315 174.736 176.600 -0.915 0.000 0.992 39 E CA -1.148 54.870 56.400 -0.636 0.000 0.807 39 E CB 1.282 30.825 29.700 -0.261 0.000 1.350 39 E HN 0.380 nan 8.360 nan 0.000 0.462 40 L N 1.963 123.054 121.223 -0.221 0.000 2.262 40 L HA 0.235 4.576 4.340 0.000 0.000 0.288 40 L C -0.577 176.320 176.870 0.045 0.000 1.035 40 L CA -0.264 54.620 54.840 0.073 0.000 0.820 40 L CB 0.449 42.588 42.059 0.134 0.000 1.204 40 L HN 0.591 nan 8.230 nan 0.000 0.424 41 L N 4.780 126.037 121.223 0.058 0.000 2.056 41 L HA 0.264 4.604 4.340 0.000 0.000 0.202 41 L C 0.817 177.763 176.870 0.126 0.000 1.086 41 L CA 0.873 55.759 54.840 0.076 0.000 0.758 41 L CB -1.205 40.890 42.059 0.059 0.000 0.912 41 L HN 0.789 nan 8.230 nan 0.000 0.446 42 c N -2.939 115.745 118.600 0.140 0.000 3.292 42 c HA 0.821 5.391 4.570 0.000 0.000 0.369 42 c C 0.395 174.608 174.090 0.204 0.000 1.664 42 c CA -0.951 55.482 56.329 0.173 0.000 1.204 42 c CB 0.703 43.301 42.510 0.147 0.000 1.978 42 c HN 0.424 nan 8.230 nan 0.000 0.435 43 G N -0.363 108.581 108.800 0.240 0.000 2.504 43 G HA2 0.787 4.747 3.960 0.000 0.000 0.288 43 G HA3 0.787 4.747 3.960 0.000 0.000 0.288 43 G C -0.614 174.417 174.900 0.219 0.000 1.182 43 G CA 0.214 45.486 45.100 0.287 0.000 0.894 43 G HN 1.939 nan 8.290 nan 0.000 0.521 44 A N -0.097 122.865 122.820 0.236 0.000 2.599 44 A HA 0.696 5.016 4.320 0.000 0.000 0.294 44 A C -0.297 177.432 177.584 0.242 0.000 1.055 44 A CA -0.178 51.985 52.037 0.209 0.000 0.683 44 A CB 1.067 20.171 19.000 0.174 0.000 1.278 44 A HN 1.801 nan 8.150 nan 0.000 0.412 45 S N 1.028 116.868 115.700 0.234 0.000 2.433 45 S HA 0.605 5.075 4.470 0.000 0.000 0.310 45 S C -0.369 174.352 174.600 0.203 0.000 1.097 45 S CA -0.542 57.809 58.200 0.253 0.000 1.103 45 S CB 0.940 64.248 63.200 0.180 0.000 0.992 45 S HN 1.380 nan 8.310 nan 0.000 0.469 46 L N 4.444 125.803 121.223 0.227 0.000 2.416 46 L HA 0.436 4.777 4.340 0.000 0.000 0.272 46 L C 0.696 177.619 176.870 0.089 0.000 1.161 46 L CA 0.297 55.242 54.840 0.175 0.000 0.845 46 L CB 0.452 42.622 42.059 0.185 0.000 1.119 46 L HN 0.921 nan 8.230 nan 0.000 0.464 47 I N -0.044 120.588 120.570 0.103 0.000 4.774 47 I HA 0.342 4.512 4.170 0.000 0.000 0.330 47 I C 0.497 176.675 176.117 0.100 0.000 1.287 47 I CA 0.021 61.355 61.300 0.057 0.000 1.311 47 I CB 0.710 38.764 38.000 0.091 0.000 1.315 47 I HN 0.570 nan 8.210 nan 0.000 0.459 48 S N 1.178 117.008 115.700 0.216 0.000 2.971 48 S HA 0.318 4.788 4.470 0.000 0.000 0.320 48 S C -0.293 174.539 174.600 0.386 0.000 1.111 48 S CA 0.288 58.669 58.200 0.301 0.000 0.870 48 S CB 1.327 64.838 63.200 0.517 0.000 1.331 48 S HN 0.483 nan 8.310 nan 0.000 0.635 49 D N -0.111 120.509 120.400 0.367 0.000 2.339 49 D HA 0.124 4.764 4.640 0.000 0.000 0.217 49 D C 0.877 177.252 176.300 0.124 0.000 1.050 49 D CA 0.044 54.229 54.000 0.308 0.000 0.856 49 D CB -0.124 40.709 40.800 0.055 0.000 0.922 49 D HN 0.583 nan 8.370 nan 0.000 0.518 50 R N -2.167 118.399 120.500 0.110 0.000 2.402 50 R HA 0.118 4.458 4.340 0.000 0.000 0.248 50 R C -1.274 174.886 176.300 -0.233 0.000 0.657 50 R CA -0.653 55.396 56.100 -0.086 0.000 0.883 50 R CB -1.089 29.073 30.300 -0.230 0.000 1.556 50 R HN -0.031 nan 8.270 nan 0.000 0.499 51 W N 2.220 123.576 121.300 0.094 0.000 2.296 51 W HA 0.518 5.178 4.660 0.000 0.000 0.316 51 W C -0.064 176.501 176.519 0.077 0.000 1.022 51 W CA -0.865 56.524 57.345 0.074 0.000 1.324 51 W CB 1.914 31.412 29.460 0.063 0.000 1.227 51 W HN -0.056 nan 8.180 nan 0.000 0.409 52 V N 7.071 127.128 119.914 0.238 0.000 2.483 52 V HA 0.760 4.881 4.120 0.000 0.000 0.295 52 V C -0.912 175.313 176.094 0.218 0.000 1.035 52 V CA -1.093 61.327 62.300 0.198 0.000 0.896 52 V CB 1.237 33.144 31.823 0.140 0.000 0.986 52 V HN 0.354 nan 8.190 nan 0.000 0.447 53 L N 4.658 126.002 121.223 0.201 0.000 2.349 53 L HA 0.930 5.270 4.340 0.000 0.000 0.278 53 L C -0.107 176.871 176.870 0.180 0.000 0.996 53 L CA 0.231 55.195 54.840 0.206 0.000 0.825 53 L CB 1.579 43.762 42.059 0.206 0.000 1.243 53 L HN 0.641 nan 8.230 nan 0.000 0.412 54 T N 1.338 115.990 114.554 0.163 0.000 2.768 54 T HA 0.877 5.227 4.350 0.000 0.000 0.268 54 T C -0.164 174.575 174.700 0.065 0.000 0.969 54 T CA -0.276 61.892 62.100 0.112 0.000 1.008 54 T CB 1.424 70.342 68.868 0.083 0.000 1.371 54 T HN 0.894 nan 8.240 nan 0.000 0.587 55 A N 0.064 122.864 122.820 -0.033 0.000 2.309 55 A HA 0.706 5.026 4.320 0.000 0.000 0.298 55 A C 1.401 178.852 177.584 -0.222 0.000 1.165 55 A CA -0.124 51.806 52.037 -0.178 0.000 0.821 55 A CB 0.164 18.937 19.000 -0.378 0.000 1.102 55 A HN 0.942 nan 8.150 nan 0.000 0.500 56 A N 1.679 124.324 122.820 -0.291 0.000 1.865 56 A HA -0.213 4.108 4.320 0.000 0.000 0.217 56 A C 1.907 179.404 177.584 -0.145 0.000 1.191 56 A CA 2.048 53.903 52.037 -0.303 0.000 0.623 56 A CB -1.468 17.045 19.000 -0.811 0.000 0.826 56 A HN 1.198 nan 8.150 nan 0.000 0.444 57 H N -1.660 117.329 119.070 -0.136 0.000 2.431 57 H HA -0.213 4.344 4.556 0.000 0.000 0.297 57 H C 1.813 177.177 175.328 0.059 0.000 1.115 57 H CA 1.527 57.621 56.048 0.076 0.000 1.277 57 H CB -0.788 29.048 29.762 0.123 0.000 1.372 57 H HN 0.401 nan 8.280 nan 0.000 0.516 58 c N 1.151 119.720 118.600 -0.050 0.000 2.485 58 c HA 0.132 4.703 4.570 0.000 0.000 0.283 58 c C 0.332 174.461 174.090 0.064 0.000 1.478 58 c CA -0.118 56.234 56.329 0.039 0.000 1.741 58 c CB -1.530 40.917 42.510 -0.105 0.000 1.675 58 c HN 0.322 nan 8.230 nan 0.000 0.573 59 L N -2.062 119.202 121.223 0.068 0.000 2.409 59 L HA 0.471 4.811 4.340 0.000 0.000 0.255 59 L C -0.042 176.876 176.870 0.081 0.000 1.027 59 L CA -0.076 54.802 54.840 0.064 0.000 0.834 59 L CB 0.803 42.895 42.059 0.056 0.000 1.426 59 L HN -0.326 nan 8.230 nan 0.000 0.411 60 T N -0.730 113.825 114.554 0.001 0.000 2.859 60 T HA 0.297 4.647 4.350 0.000 0.000 0.281 60 T C 0.840 175.534 174.700 -0.011 0.000 1.005 60 T CA -0.303 61.797 62.100 -0.001 0.000 1.025 60 T CB 1.382 70.248 68.868 -0.003 0.000 0.977 60 T HN 0.668 nan 8.240 nan 0.000 0.458 61 E N 2.501 122.689 120.200 -0.021 0.000 2.164 61 E HA -0.336 4.014 4.350 0.000 0.000 0.233 61 E C 1.709 178.293 176.600 -0.027 0.000 1.073 61 E CA 2.792 59.169 56.400 -0.038 0.000 0.941 61 E CB -0.199 29.469 29.700 -0.054 0.000 0.820 61 E HN 0.730 nan 8.360 nan 0.000 0.486 62 N N 0.203 118.889 118.700 -0.023 0.000 2.184 62 N HA -0.205 4.536 4.740 0.000 0.000 0.190 62 N C 1.388 176.891 175.510 -0.011 0.000 1.011 62 N CA 1.338 54.378 53.050 -0.017 0.000 0.867 62 N CB -0.162 38.316 38.487 -0.014 0.000 0.993 62 N HN 0.202 nan 8.380 nan 0.000 0.433 63 D N 0.115 120.508 120.400 -0.012 0.000 2.078 63 D HA 0.012 4.652 4.640 0.000 0.000 0.193 63 D C 0.066 176.362 176.300 -0.006 0.000 0.990 63 D CA 0.878 54.870 54.000 -0.013 0.000 0.827 63 D CB 0.076 40.867 40.800 -0.015 0.000 0.975 63 D HN 0.074 nan 8.370 nan 0.000 0.451 64 L N 0.377 121.603 121.223 0.004 0.000 2.360 64 L HA 0.407 4.747 4.340 0.000 0.000 0.271 64 L C -0.416 176.485 176.870 0.051 0.000 1.057 64 L CA -0.349 54.507 54.840 0.027 0.000 0.803 64 L CB 1.406 43.480 42.059 0.025 0.000 1.207 64 L HN -0.076 nan 8.230 nan 0.000 0.445 65 L N 2.494 123.784 121.223 0.112 0.000 2.333 65 L HA 0.516 4.857 4.340 0.000 0.000 0.280 65 L C -0.505 176.432 176.870 0.113 0.000 1.004 65 L CA -0.738 54.177 54.840 0.125 0.000 0.820 65 L CB 2.084 44.267 42.059 0.207 0.000 1.247 65 L HN 0.320 nan 8.230 nan 0.000 0.416 66 V N 5.123 125.071 119.914 0.057 0.000 2.607 66 V HA 0.402 4.522 4.120 0.000 0.000 0.289 66 V C -0.117 175.984 176.094 0.010 0.000 1.053 66 V CA -0.234 62.096 62.300 0.050 0.000 0.996 66 V CB 1.432 33.284 31.823 0.048 0.000 0.995 66 V HN 0.741 nan 8.190 nan 0.000 0.476 67 R N 6.492 126.983 120.500 -0.014 0.000 2.487 67 R HA 0.498 4.838 4.340 0.000 0.000 0.288 67 R C -0.983 175.300 176.300 -0.029 0.000 1.394 67 R CA -0.332 55.713 56.100 -0.090 0.000 1.155 67 R CB 1.186 31.323 30.300 -0.271 0.000 1.156 67 R HN 0.635 nan 8.270 nan 0.000 0.553 68 I N 1.892 122.477 120.570 0.025 0.000 2.342 68 I HA 0.284 4.454 4.170 0.000 0.000 0.291 68 I C 0.843 177.012 176.117 0.087 0.000 1.010 68 I CA 0.045 61.398 61.300 0.088 0.000 1.308 68 I CB 1.604 39.672 38.000 0.114 0.000 1.400 68 I HN 0.827 nan 8.210 nan 0.000 0.488 69 G N 5.277 114.157 108.800 0.132 0.000 2.689 69 G HA2 -0.215 3.746 3.960 0.000 0.000 0.273 69 G HA3 -0.215 3.746 3.960 0.000 0.000 0.273 69 G C -0.656 174.276 174.900 0.054 0.000 1.062 69 G CA -0.230 44.947 45.100 0.127 0.000 1.279 69 G HN 0.778 nan 8.290 nan 0.000 0.547 70 K N -0.139 120.343 120.400 0.137 0.000 2.499 70 K HA 0.755 5.075 4.320 0.000 0.000 0.277 70 K C 0.489 177.294 176.600 0.342 0.000 1.025 70 K CA -0.801 55.572 56.287 0.144 0.000 0.900 70 K CB 1.266 33.818 32.500 0.087 0.000 1.494 70 K HN 0.309 nan 8.250 nan 0.000 0.442 71 H N -0.907 118.278 119.070 0.191 0.000 1.933 71 H HA 0.239 4.795 4.556 0.001 0.000 0.174 71 H C -0.478 175.038 175.328 0.314 0.000 0.918 71 H CA -0.210 55.952 56.048 0.191 0.000 0.958 71 H CB 1.058 30.820 29.762 0.000 0.000 1.056 71 H HN 0.436 nan 8.280 nan 0.000 0.350 72 S N 1.619 117.343 115.700 0.039 0.000 2.505 72 S HA 0.100 4.571 4.470 0.000 0.000 0.276 72 S C 1.309 175.887 174.600 -0.035 0.000 1.274 72 S CA -0.279 57.896 58.200 -0.043 0.000 1.053 72 S CB 1.254 64.424 63.200 -0.050 0.000 0.919 72 S HN 0.495 nan 8.310 nan 0.000 0.490 73 R N 2.822 123.307 120.500 -0.025 0.000 2.115 73 R HA -0.072 4.268 4.340 0.000 0.000 0.226 73 R C 1.435 177.559 176.300 -0.292 0.000 1.100 73 R CA 2.006 57.905 56.100 -0.336 0.000 0.980 73 R CB -0.464 29.839 30.300 0.005 0.000 0.875 73 R HN 0.720 nan 8.270 nan 0.000 0.445 74 T N -0.301 114.172 114.554 -0.136 0.000 2.925 74 T HA 0.084 4.434 4.350 0.000 0.000 0.245 74 T C 0.835 175.492 174.700 -0.072 0.000 1.025 74 T CA 0.136 62.190 62.100 -0.078 0.000 1.149 74 T CB -0.129 68.715 68.868 -0.041 0.000 0.866 74 T HN 0.309 nan 8.240 nan 0.000 0.437 75 R N -0.190 120.270 120.500 -0.068 0.000 2.674 75 R HA 0.616 4.956 4.340 0.000 0.000 0.266 75 R C 0.216 176.491 176.300 -0.042 0.000 1.016 75 R CA -0.972 55.109 56.100 -0.032 0.000 1.062 75 R CB 0.877 31.170 30.300 -0.011 0.000 1.142 75 R HN 0.172 nan 8.270 nan 0.000 0.517 76 Y N 0.923 121.152 120.300 -0.119 0.000 3.397 76 Y HA 0.122 4.672 4.550 0.000 0.000 0.242 76 Y C 2.031 177.872 175.900 -0.098 0.000 0.866 76 Y CA 0.610 58.633 58.100 -0.128 0.000 1.034 76 Y CB -0.011 38.385 38.460 -0.108 0.000 1.170 76 Y HN 0.544 nan 8.280 nan 0.000 0.491 77 R N -0.123 120.154 120.500 -0.372 0.000 2.062 77 R HA 0.123 4.463 4.340 0.000 0.000 0.218 77 R C 0.164 176.303 176.300 -0.269 0.000 1.161 77 R CA 1.333 57.319 56.100 -0.192 0.000 0.994 77 R CB -0.194 30.082 30.300 -0.039 0.000 0.888 77 R HN 0.723 nan 8.270 nan 0.000 0.442 78 N N -0.485 118.072 118.700 -0.239 0.000 2.387 78 N HA 0.124 4.864 4.740 0.000 0.000 0.259 78 N C -0.058 175.345 175.510 -0.178 0.000 1.369 78 N CA -0.302 52.649 53.050 -0.165 0.000 0.867 78 N CB 1.086 39.538 38.487 -0.058 0.000 1.341 78 N HN 0.064 nan 8.380 nan 0.000 0.495 79 I N 1.015 121.411 120.570 -0.290 0.000 2.522 79 I HA 0.055 4.225 4.170 0.000 0.000 0.240 79 I C 1.039 177.031 176.117 -0.208 0.000 1.078 79 I CA 0.465 61.590 61.300 -0.293 0.000 1.422 79 I CB -0.401 37.325 38.000 -0.456 0.000 1.188 79 I HN 0.155 nan 8.210 nan 0.000 0.442 80 E N 1.586 121.619 120.200 -0.279 0.000 2.529 80 E HA -0.112 4.239 4.350 0.000 0.000 0.259 80 E C -0.415 176.135 176.600 -0.084 0.000 0.966 80 E CA 0.554 56.837 56.400 -0.195 0.000 0.937 80 E CB 0.303 29.828 29.700 -0.292 0.000 0.923 80 E HN 0.026 nan 8.360 nan 0.000 0.468 81 K N 4.118 124.505 120.400 -0.020 0.000 2.464 81 K HA 0.327 4.647 4.320 0.000 0.000 0.252 81 K C -0.690 175.919 176.600 0.015 0.000 1.000 81 K CA -0.176 56.122 56.287 0.019 0.000 0.951 81 K CB 0.786 33.310 32.500 0.039 0.000 1.183 81 K HN 0.440 nan 8.250 nan 0.000 0.445 82 I N 2.985 123.571 120.570 0.027 0.000 2.363 82 I HA 0.099 4.269 4.170 0.000 0.000 0.292 82 I C -0.456 175.668 176.117 0.011 0.000 1.075 82 I CA 0.279 61.586 61.300 0.010 0.000 1.333 82 I CB 0.629 38.650 38.000 0.034 0.000 1.415 82 I HN 0.538 nan 8.210 nan 0.000 0.502 83 S N 7.057 122.762 115.700 0.008 0.000 2.549 83 S HA 0.583 5.053 4.470 0.000 0.000 0.280 83 S C -0.351 174.249 174.600 0.001 0.000 1.109 83 S CA -0.877 57.325 58.200 0.004 0.000 0.905 83 S CB 2.213 65.416 63.200 0.005 0.000 1.081 83 S HN 0.423 nan 8.310 nan 0.000 0.477 84 M N 2.869 122.461 119.600 -0.013 0.000 2.255 84 M HA 0.472 4.952 4.480 0.000 0.000 0.336 84 M C -0.426 175.845 176.300 -0.048 0.000 1.135 84 M CA -0.419 54.867 55.300 -0.023 0.000 1.145 84 M CB 0.422 33.006 32.600 -0.028 0.000 1.473 84 M HN 0.613 nan 8.290 nan 0.000 0.462 85 L N 0.025 121.214 121.223 -0.057 0.000 2.333 85 L HA 0.517 4.857 4.340 0.000 0.000 0.280 85 L C 0.452 177.254 176.870 -0.113 0.000 1.004 85 L CA -0.694 54.086 54.840 -0.099 0.000 0.820 85 L CB 1.620 43.627 42.059 -0.087 0.000 1.247 85 L HN 0.921 nan 8.230 nan 0.000 0.416 86 E N 3.217 123.326 120.200 -0.153 0.000 2.051 86 E HA 0.107 4.457 4.350 0.000 0.000 0.189 86 E C -0.085 176.396 176.600 -0.198 0.000 0.979 86 E CA 0.578 56.890 56.400 -0.148 0.000 0.803 86 E CB 0.504 30.118 29.700 -0.143 0.000 0.761 86 E HN 0.526 nan 8.360 nan 0.000 0.451 87 K N 0.783 120.993 120.400 -0.317 0.000 2.542 87 K HA 0.322 4.643 4.320 0.000 0.000 0.259 87 K C -1.206 175.033 176.600 -0.602 0.000 0.932 87 K CA -0.757 55.243 56.287 -0.479 0.000 0.820 87 K CB 1.968 34.065 32.500 -0.672 0.000 1.345 87 K HN 0.368 nan 8.250 nan 0.000 0.432 88 I N 0.531 120.809 120.570 -0.486 0.000 2.406 88 I HA 0.555 4.726 4.170 0.000 0.000 0.290 88 I C -1.369 174.632 176.117 -0.193 0.000 0.999 88 I CA -0.749 60.396 61.300 -0.259 0.000 1.124 88 I CB 1.219 39.180 38.000 -0.065 0.000 1.289 88 I HN 0.356 nan 8.210 nan 0.000 0.441 89 Y N 6.361 126.780 120.300 0.199 0.000 2.329 89 Y HA 0.568 5.119 4.550 0.000 0.000 0.328 89 Y C 0.327 176.468 175.900 0.401 0.000 0.992 89 Y CA -1.154 57.105 58.100 0.265 0.000 1.151 89 Y CB 1.258 39.879 38.460 0.268 0.000 1.150 89 Y HN 0.532 nan 8.280 nan 0.000 0.450 90 I N 0.466 121.300 120.570 0.439 0.000 3.468 90 I HA 0.389 4.559 4.170 0.000 0.000 0.299 90 I C 0.186 176.451 176.117 0.247 0.000 1.141 90 I CA -1.113 60.382 61.300 0.324 0.000 0.950 90 I CB 0.681 38.829 38.000 0.248 0.000 1.522 90 I HN 0.654 nan 8.210 nan 0.000 0.699 91 H N 2.150 121.002 119.070 -0.364 0.000 2.517 91 H HA 0.294 4.850 4.556 0.000 0.000 0.317 91 H C -2.088 173.089 175.328 -0.253 0.000 1.080 91 H CA -1.964 53.554 56.048 -0.884 0.000 1.301 91 H CB 1.573 30.078 29.762 -2.095 0.000 1.425 91 H HN 0.247 nan 8.280 nan 0.000 0.471 92 P HA -0.170 nan 4.420 nan 0.000 0.222 92 P C 0.497 177.735 177.300 -0.104 0.000 1.142 92 P CA 1.063 64.048 63.100 -0.192 0.000 0.788 92 P CB 0.257 31.849 31.700 -0.180 0.000 0.767 93 R N -1.254 119.213 120.500 -0.055 0.000 2.633 93 R HA 0.131 4.471 4.340 0.000 0.000 0.348 93 R C -0.013 176.416 176.300 0.215 0.000 1.100 93 R CA -0.620 55.547 56.100 0.112 0.000 1.068 93 R CB -0.438 29.969 30.300 0.178 0.000 1.351 93 R HN 0.214 nan 8.270 nan 0.000 0.575 94 Y N 2.255 122.641 120.300 0.142 0.000 2.624 94 Y HA 0.154 4.705 4.550 0.001 0.000 0.354 94 Y C -0.325 175.618 175.900 0.071 0.000 1.051 94 Y CA -1.611 56.544 58.100 0.093 0.000 1.377 94 Y CB -0.135 38.386 38.460 0.101 0.000 1.168 94 Y HN -0.105 nan 8.280 nan 0.000 0.525 95 N N 7.771 126.437 118.700 -0.057 0.000 2.469 95 N HA 0.022 4.762 4.740 0.000 0.000 0.239 95 N C 0.173 175.576 175.510 -0.178 0.000 1.053 95 N CA -0.772 52.137 53.050 -0.234 0.000 0.937 95 N CB 0.002 38.405 38.487 -0.140 0.000 1.163 95 N HN 0.838 nan 8.380 nan 0.000 0.509 96 W N 3.515 124.548 121.300 -0.446 0.000 3.447 96 W HA 0.215 4.876 4.660 0.000 0.000 0.348 96 W C 0.663 177.071 176.519 -0.185 0.000 1.220 96 W CA -0.593 56.560 57.345 -0.320 0.000 1.809 96 W CB -0.556 28.671 29.460 -0.388 0.000 1.040 96 W HN 0.566 nan 8.180 nan 0.000 0.735 97 E N 2.699 122.788 120.200 -0.185 0.000 2.689 97 E HA -0.358 3.992 4.350 0.000 0.000 0.247 97 E C 0.611 177.107 176.600 -0.173 0.000 1.031 97 E CA 2.883 59.186 56.400 -0.160 0.000 1.400 97 E CB -0.404 29.201 29.700 -0.158 0.000 1.296 97 E HN 0.437 nan 8.360 nan 0.000 0.475 98 N N -1.569 117.030 118.700 -0.170 0.000 2.725 98 N HA 0.036 4.777 4.740 0.000 0.000 0.225 98 N C -0.547 174.822 175.510 -0.236 0.000 1.465 98 N CA 0.043 52.917 53.050 -0.292 0.000 0.830 98 N CB -0.624 37.686 38.487 -0.295 0.000 1.460 98 N HN 0.249 nan 8.380 nan 0.000 0.538 99 L N -0.696 120.473 121.223 -0.091 0.000 3.941 99 L HA -0.265 4.075 4.340 0.000 0.000 0.455 99 L C -0.404 176.591 176.870 0.207 0.000 1.179 99 L CA 0.984 55.914 54.840 0.151 0.000 0.782 99 L CB -1.200 40.880 42.059 0.035 0.000 1.679 99 L HN 0.430 nan 8.230 nan 0.000 0.871 100 D N 0.478 120.986 120.400 0.180 0.000 2.210 100 D HA 0.371 5.011 4.640 0.000 0.000 0.249 100 D C 0.817 177.230 176.300 0.189 0.000 1.078 100 D CA -0.367 53.719 54.000 0.144 0.000 0.875 100 D CB 0.725 41.564 40.800 0.065 0.000 1.175 100 D HN 0.154 nan 8.370 nan 0.000 0.440 101 R N 1.371 121.901 120.500 0.050 0.000 3.333 101 R HA -0.225 4.116 4.340 0.000 0.000 0.256 101 R C -0.806 175.413 176.300 -0.136 0.000 1.010 101 R CA 0.684 56.682 56.100 -0.169 0.000 0.680 101 R CB -1.320 28.841 30.300 -0.230 0.000 1.102 101 R HN 0.350 nan 8.270 nan 0.000 0.440 102 D N 0.975 121.300 120.400 -0.126 0.000 2.500 102 D HA 0.382 5.022 4.640 0.000 0.000 0.219 102 D C -0.210 175.904 176.300 -0.311 0.000 1.137 102 D CA -0.397 53.322 54.000 -0.468 0.000 0.946 102 D CB 0.287 40.979 40.800 -0.180 0.000 1.022 102 D HN 0.370 nan 8.370 nan 0.000 0.518 103 I N 1.321 121.680 120.570 -0.352 0.000 3.174 103 I HA 0.859 5.030 4.170 0.000 0.000 0.313 103 I C -1.847 174.278 176.117 0.014 0.000 1.155 103 I CA -0.733 60.501 61.300 -0.110 0.000 0.977 103 I CB 2.064 40.040 38.000 -0.041 0.000 1.248 103 I HN 0.361 nan 8.210 nan 0.000 0.453 104 A N 5.223 128.232 122.820 0.314 0.000 2.580 104 A HA 0.516 4.836 4.320 0.000 0.000 0.301 104 A C -2.095 175.753 177.584 0.439 0.000 1.054 104 A CA -0.585 51.728 52.037 0.460 0.000 0.751 104 A CB 0.726 19.857 19.000 0.218 0.000 1.275 104 A HN 0.592 nan 8.150 nan 0.000 0.403 105 L N 2.066 123.576 121.223 0.479 0.000 2.289 105 L HA 0.652 4.992 4.340 0.000 0.000 0.285 105 L C -0.419 176.606 176.870 0.260 0.000 1.049 105 L CA -0.188 54.878 54.840 0.376 0.000 0.804 105 L CB 1.348 43.663 42.059 0.428 0.000 1.195 105 L HN 0.827 nan 8.230 nan 0.000 0.428 106 M N 3.806 123.492 119.600 0.143 0.000 2.197 106 M HA 0.335 4.815 4.480 0.000 0.000 0.301 106 M C -0.419 175.738 176.300 -0.239 0.000 0.987 106 M CA -0.383 54.876 55.300 -0.069 0.000 0.921 106 M CB 2.300 34.871 32.600 -0.048 0.000 1.569 106 M HN 0.320 nan 8.290 nan 0.000 0.431 107 K N 4.262 124.362 120.400 -0.500 0.000 2.315 107 K HA 0.373 4.693 4.320 0.000 0.000 0.291 107 K C -0.804 175.513 176.600 -0.473 0.000 1.074 107 K CA -0.229 55.558 56.287 -0.834 0.000 0.936 107 K CB 0.402 32.320 32.500 -0.971 0.000 1.049 107 K HN 0.757 nan 8.250 nan 0.000 0.471 108 L N 3.928 124.915 121.223 -0.394 0.000 2.499 108 L HA -0.046 4.294 4.340 0.000 0.000 0.281 108 L C 1.566 178.315 176.870 -0.201 0.000 1.234 108 L CA -0.130 54.578 54.840 -0.220 0.000 0.839 108 L CB 0.346 42.315 42.059 -0.149 0.000 1.104 108 L HN 0.705 nan 8.230 nan 0.000 0.500 109 K N 1.311 121.634 120.400 -0.128 0.000 2.147 109 K HA -0.015 4.305 4.320 0.000 0.000 0.205 109 K C -0.002 176.543 176.600 -0.091 0.000 1.049 109 K CA 1.581 57.806 56.287 -0.102 0.000 0.936 109 K CB 0.262 32.720 32.500 -0.069 0.000 0.722 109 K HN 0.444 nan 8.250 nan 0.000 0.446 110 K N -1.110 119.239 120.400 -0.085 0.000 2.507 110 K HA 0.339 4.660 4.320 0.000 0.000 0.284 110 K C -2.826 173.729 176.600 -0.075 0.000 1.038 110 K CA -2.050 54.195 56.287 -0.071 0.000 0.903 110 K CB 1.388 33.858 32.500 -0.050 0.000 1.531 110 K HN -0.247 nan 8.250 nan 0.000 0.430 111 P HA 0.105 nan 4.420 nan 0.000 0.275 111 P C -0.828 176.405 177.300 -0.112 0.000 1.228 111 P CA -0.459 62.588 63.100 -0.088 0.000 0.786 111 P CB 0.800 32.444 31.700 -0.093 0.000 0.927 112 V N 0.381 120.202 119.914 -0.155 0.000 2.680 112 V HA 0.828 4.948 4.120 0.000 0.000 0.309 112 V C -0.312 175.526 176.094 -0.426 0.000 1.052 112 V CA -1.067 61.132 62.300 -0.168 0.000 0.908 112 V CB 1.489 33.290 31.823 -0.036 0.000 1.001 112 V HN 0.726 nan 8.190 nan 0.000 0.431 113 A N 4.281 126.918 122.820 -0.305 0.000 2.313 113 A HA 0.697 5.017 4.320 0.000 0.000 0.261 113 A C -0.259 177.182 177.584 -0.238 0.000 1.090 113 A CA -0.206 51.604 52.037 -0.378 0.000 0.807 113 A CB 0.076 18.994 19.000 -0.137 0.000 1.055 113 A HN 0.950 nan 8.150 nan 0.000 0.492 114 F N 1.053 121.031 119.950 0.048 0.000 2.983 114 F HA 0.230 4.757 4.527 -0.000 0.000 0.307 114 F C 1.441 177.323 175.800 0.136 0.000 1.218 114 F CA -0.651 57.397 58.000 0.080 0.000 1.323 114 F CB -0.118 38.877 39.000 -0.009 0.000 0.989 114 F HN 0.418 nan 8.300 nan 0.000 0.509 115 S N 0.595 116.453 115.700 0.264 0.000 2.519 115 S HA -0.037 4.433 4.470 0.000 0.000 0.310 115 S C 0.885 175.537 174.600 0.088 0.000 1.201 115 S CA -0.068 58.226 58.200 0.156 0.000 1.179 115 S CB -0.640 62.649 63.200 0.147 0.000 1.104 115 S HN 0.593 nan 8.310 nan 0.000 0.527 116 D N 2.859 123.213 120.400 -0.077 0.000 3.000 116 D HA -0.258 4.382 4.640 0.000 0.000 0.207 116 D C -0.201 175.752 176.300 -0.578 0.000 1.190 116 D CA 2.379 56.126 54.000 -0.422 0.000 0.827 116 D CB -0.555 39.738 40.800 -0.846 0.000 1.008 116 D HN 0.886 nan 8.370 nan 0.000 0.376 117 Y N -3.176 117.159 120.300 0.058 0.000 2.978 117 Y HA 0.275 4.824 4.550 -0.001 0.000 0.304 117 Y C -0.405 175.530 175.900 0.057 0.000 0.957 117 Y CA -0.799 57.307 58.100 0.009 0.000 1.204 117 Y CB 0.209 38.661 38.460 -0.014 0.000 1.428 117 Y HN -0.154 nan 8.280 nan 0.000 0.584 118 I N 1.006 121.755 120.570 0.297 0.000 2.437 118 I HA 0.539 4.709 4.170 0.000 0.000 0.279 118 I C -0.697 175.630 176.117 0.351 0.000 1.028 118 I CA -0.758 60.729 61.300 0.312 0.000 1.142 118 I CB 0.939 39.138 38.000 0.332 0.000 1.266 118 I HN 0.147 nan 8.210 nan 0.000 0.461 119 H N 5.730 124.858 119.070 0.096 0.000 3.079 119 H HA 0.568 5.124 4.556 0.000 0.000 0.356 119 H C -2.938 172.338 175.328 -0.086 0.000 1.221 119 H CA -1.351 54.617 56.048 -0.134 0.000 1.185 119 H CB 3.114 32.876 29.762 -0.001 0.000 1.882 119 H HN 0.245 nan 8.280 nan 0.000 0.543 120 P HA 0.178 nan 4.420 nan 0.000 0.288 120 P C -1.001 176.213 177.300 -0.144 0.000 1.267 120 P CA -0.464 62.437 63.100 -0.332 0.000 0.815 120 P CB 1.661 33.015 31.700 -0.577 0.000 0.989 121 V N 3.474 123.239 119.914 -0.249 0.000 2.716 121 V HA 0.286 4.406 4.120 0.000 0.000 0.304 121 V C -0.436 175.402 176.094 -0.426 0.000 1.053 121 V CA -0.602 61.387 62.300 -0.519 0.000 0.984 121 V CB 1.149 32.354 31.823 -1.030 0.000 1.021 121 V HN 0.638 nan 8.190 nan 0.000 0.467 122 C N 6.570 125.534 119.300 -0.560 0.000 2.576 122 C HA 0.377 4.837 4.460 0.000 0.000 0.401 122 C C 0.107 174.794 174.990 -0.506 0.000 1.314 122 C CA -0.666 57.911 59.018 -0.735 0.000 1.855 122 C CB -0.267 26.493 27.740 -1.634 0.000 2.537 122 C HN 0.688 nan 8.230 nan 0.000 0.578 123 L N 7.517 128.589 121.223 -0.252 0.000 2.265 123 L HA 0.431 4.772 4.340 0.000 0.000 0.288 123 L C -1.809 175.123 176.870 0.104 0.000 1.058 123 L CA -1.536 53.280 54.840 -0.041 0.000 0.809 123 L CB 0.380 42.423 42.059 -0.027 0.000 1.179 123 L HN 0.487 nan 8.230 nan 0.000 0.429 124 P HA 0.023 nan 4.420 nan 0.000 0.270 124 P C -1.280 176.006 177.300 -0.023 0.000 1.216 124 P CA 0.096 63.254 63.100 0.096 0.000 0.788 124 P CB 0.387 31.996 31.700 -0.152 0.000 0.883 125 D N -0.293 119.961 120.400 -0.244 0.000 2.552 125 D HA 0.161 4.801 4.640 0.000 0.000 0.239 125 D C 0.907 176.940 176.300 -0.445 0.000 1.139 125 D CA -0.842 53.052 54.000 -0.177 0.000 0.914 125 D CB 1.558 42.326 40.800 -0.052 0.000 1.461 125 D HN 0.272 nan 8.370 nan 0.000 0.462 126 R N 1.066 121.498 120.500 -0.113 0.000 2.096 126 R HA -0.198 4.142 4.340 0.000 0.000 0.240 126 R C 1.881 178.096 176.300 -0.142 0.000 1.139 126 R CA 1.854 57.966 56.100 0.021 0.000 0.952 126 R CB -0.584 29.824 30.300 0.180 0.000 0.854 126 R HN 0.615 nan 8.270 nan 0.000 0.436 127 E N 1.279 121.391 120.200 -0.145 0.000 2.007 127 E HA -0.149 4.201 4.350 0.000 0.000 0.203 127 E C -0.089 176.368 176.600 -0.237 0.000 1.020 127 E CA 1.798 58.103 56.400 -0.159 0.000 0.845 127 E CB -0.281 29.333 29.700 -0.144 0.000 0.779 127 E HN 0.550 nan 8.360 nan 0.000 0.466 128 T N -0.237 114.110 114.554 -0.344 0.000 2.738 128 T HA 0.110 4.461 4.350 0.000 0.000 0.277 128 T C 1.010 175.467 174.700 -0.405 0.000 0.981 128 T CA 0.522 62.359 62.100 -0.439 0.000 1.211 128 T CB 0.771 69.163 68.868 -0.793 0.000 0.932 128 T HN 0.466 nan 8.240 nan 0.000 0.522 129 L N 0.998 122.055 121.223 -0.277 0.000 1.800 129 L HA -0.138 4.202 4.340 0.000 0.000 0.501 129 L C 1.012 177.648 176.870 -0.390 0.000 0.731 129 L CA -0.005 54.697 54.840 -0.230 0.000 3.038 129 L CB -1.008 40.928 42.059 -0.205 0.000 0.822 129 L HN 0.482 nan 8.230 nan 0.000 0.719 130 L N 3.168 124.156 121.223 -0.392 0.000 3.163 130 L HA 0.091 4.431 4.340 0.000 0.000 0.261 130 L C 0.390 176.999 176.870 -0.435 0.000 1.313 130 L CA 1.458 56.039 54.840 -0.432 0.000 1.111 130 L CB -0.999 40.839 42.059 -0.369 0.000 1.511 130 L HN 0.226 nan 8.230 nan 0.000 0.419 131 Q N 0.646 120.083 119.800 -0.606 0.000 2.307 131 Q HA 0.423 4.764 4.340 0.000 0.000 0.262 131 Q C 0.153 175.942 176.000 -0.352 0.000 0.961 131 Q CA -0.389 55.097 55.803 -0.528 0.000 0.882 131 Q CB 1.826 30.119 28.738 -0.742 0.000 1.264 131 Q HN 0.356 nan 8.270 nan 0.000 0.446 132 A N 1.223 123.931 122.820 -0.187 0.000 2.587 132 A HA 0.366 4.687 4.320 0.000 0.000 0.235 132 A C 1.231 178.831 177.584 0.027 0.000 1.044 132 A CA 1.347 53.335 52.037 -0.082 0.000 0.754 132 A CB -0.270 18.682 19.000 -0.080 0.000 0.968 132 A HN 1.011 nan 8.150 nan 0.000 0.509 133 G N 0.747 109.592 108.800 0.075 0.000 2.491 133 G HA2 -0.176 3.784 3.960 0.000 0.000 0.203 133 G HA3 -0.176 3.784 3.960 0.000 0.000 0.203 133 G C 0.140 175.153 174.900 0.188 0.000 1.052 133 G CA 0.078 45.259 45.100 0.135 0.000 0.675 133 G HN 0.774 nan 8.290 nan 0.000 0.504 134 Y N 2.349 122.620 120.300 -0.049 0.000 2.426 134 Y HA 0.577 5.127 4.550 0.000 0.000 0.344 134 Y C 1.195 177.089 175.900 -0.010 0.000 1.256 134 Y CA -0.356 57.724 58.100 -0.034 0.000 1.451 134 Y CB 0.517 38.947 38.460 -0.049 0.000 1.342 134 Y HN 0.199 nan 8.280 nan 0.000 0.600 135 K N 0.834 121.322 120.400 0.147 0.000 2.375 135 K HA 0.778 5.098 4.320 0.000 0.000 0.249 135 K C -0.260 176.425 176.600 0.143 0.000 0.942 135 K CA -0.944 55.395 56.287 0.087 0.000 0.806 135 K CB 2.617 35.116 32.500 -0.002 0.000 1.227 135 K HN 0.814 nan 8.250 nan 0.000 0.430 136 G N 0.888 109.729 108.800 0.069 0.000 2.730 136 G HA2 0.684 4.644 3.960 0.000 0.000 0.289 136 G HA3 0.684 4.644 3.960 0.000 0.000 0.289 136 G C -1.412 173.164 174.900 -0.541 0.000 1.341 136 G CA -1.003 44.040 45.100 -0.096 0.000 0.932 136 G HN 0.629 nan 8.290 nan 0.000 0.481 137 R N -0.552 119.664 120.500 -0.473 0.000 2.514 137 R HA 0.605 4.945 4.340 0.000 0.000 0.296 137 R C -0.721 175.388 176.300 -0.317 0.000 1.012 137 R CA -0.747 55.136 56.100 -0.361 0.000 0.897 137 R CB 1.479 31.701 30.300 -0.130 0.000 1.184 137 R HN 0.432 nan 8.270 nan 0.000 0.440 138 V N 1.061 120.794 119.914 -0.303 0.000 3.051 138 V HA 0.465 4.585 4.120 0.000 0.000 0.306 138 V C 0.163 176.218 176.094 -0.065 0.000 1.083 138 V CA -0.375 61.874 62.300 -0.085 0.000 1.104 138 V CB 1.158 33.031 31.823 0.083 0.000 1.027 138 V HN 0.963 nan 8.190 nan 0.000 0.483 139 T N 0.109 114.645 114.554 -0.031 0.000 3.011 139 T HA 0.791 5.141 4.350 0.000 0.000 0.303 139 T C -0.078 174.552 174.700 -0.116 0.000 0.997 139 T CA -0.006 62.020 62.100 -0.123 0.000 1.007 139 T CB 1.311 70.075 68.868 -0.173 0.000 1.017 139 T HN 1.378 nan 8.240 nan 0.000 0.443 140 G N 0.933 109.622 108.800 -0.185 0.000 2.606 140 G HA2 0.606 4.566 3.960 0.000 0.000 0.300 140 G HA3 0.606 4.566 3.960 0.000 0.000 0.300 140 G C -2.028 172.738 174.900 -0.222 0.000 1.360 140 G CA -0.893 44.139 45.100 -0.113 0.000 0.783 140 G HN 0.603 nan 8.290 nan 0.000 0.484 141 W N 1.017 122.325 121.300 0.015 0.000 2.485 141 W HA 0.621 5.281 4.660 -0.000 0.000 0.297 141 W C 0.127 176.653 176.519 0.012 0.000 0.999 141 W CA -0.530 56.813 57.345 -0.003 0.000 1.512 141 W CB 1.393 30.850 29.460 -0.004 0.000 1.322 141 W HN 0.994 nan 8.180 nan 0.000 0.419 142 G N 1.434 110.339 108.800 0.176 0.000 2.619 142 G HA2 0.103 4.063 3.960 0.000 0.000 0.305 142 G HA3 0.103 4.063 3.960 0.000 0.000 0.305 142 G C -0.563 174.372 174.900 0.058 0.000 1.330 142 G CA -0.964 44.208 45.100 0.121 0.000 0.789 142 G HN 0.095 nan 8.290 nan 0.000 0.487 143 N N -0.626 118.101 118.700 0.046 0.000 2.181 143 N HA -0.034 4.706 4.740 0.000 0.000 0.251 143 N C 1.040 176.563 175.510 0.021 0.000 1.234 143 N CA 0.464 53.526 53.050 0.020 0.000 0.835 143 N CB 0.789 39.306 38.487 0.050 0.000 1.082 143 N HN 0.355 nan 8.380 nan 0.000 0.460 144 L N 1.525 122.750 121.223 0.002 0.000 2.515 144 L HA 0.187 4.527 4.340 0.000 0.000 0.223 144 L C 0.544 177.421 176.870 0.012 0.000 1.079 144 L CA 0.715 55.556 54.840 0.002 0.000 0.857 144 L CB 0.028 42.078 42.059 -0.015 0.000 1.050 144 L HN 0.446 nan 8.230 nan 0.000 0.476 145 K N -0.195 120.216 120.400 0.017 0.000 2.614 145 K HA 0.221 4.541 4.320 0.000 0.000 0.293 145 K C -1.055 175.570 176.600 0.041 0.000 1.045 145 K CA -0.661 55.643 56.287 0.028 0.000 0.880 145 K CB 1.096 33.609 32.500 0.021 0.000 1.552 145 K HN -0.084 nan 8.250 nan 0.000 0.404 146 E N 1.699 121.928 120.200 0.049 0.000 1.856 146 E HA 0.282 4.632 4.350 0.000 0.000 0.263 146 E C -0.762 175.886 176.600 0.080 0.000 1.137 146 E CA 0.005 56.445 56.400 0.066 0.000 1.007 146 E CB 0.422 30.160 29.700 0.062 0.000 1.117 146 E HN 0.438 nan 8.360 nan 0.000 0.438 147 T N 1.320 115.934 114.554 0.101 0.000 2.663 147 T HA 0.153 4.504 4.350 0.000 0.000 0.305 147 T C -1.849 172.971 174.700 0.201 0.000 1.660 147 T CA -0.834 61.351 62.100 0.142 0.000 0.976 147 T CB 0.824 69.751 68.868 0.098 0.000 1.705 147 T HN 0.531 nan 8.240 nan 0.000 0.494 151 Q N 2.412 122.077 119.800 -0.225 0.000 2.320 151 Q HA 0.510 4.850 4.340 0.000 0.000 0.268 151 Q C -2.214 173.739 176.000 -0.078 0.000 1.023 151 Q CA -1.464 54.248 55.803 -0.153 0.000 0.744 151 Q CB 2.614 31.217 28.738 -0.224 0.000 1.246 151 Q HN 0.474 nan 8.270 nan 0.000 0.462 152 P HA -0.015 nan 4.420 nan 0.000 0.271 152 P C 0.087 177.395 177.300 0.013 0.000 1.238 152 P CA -0.065 63.033 63.100 -0.004 0.000 0.794 152 P CB 0.743 32.451 31.700 0.014 0.000 0.959 153 S N -0.779 114.916 115.700 -0.008 0.000 2.348 153 S HA 0.076 4.546 4.470 0.000 0.000 0.219 153 S C 1.060 175.639 174.600 -0.035 0.000 1.033 153 S CA 1.025 59.209 58.200 -0.025 0.000 0.974 153 S CB -0.848 62.329 63.200 -0.040 0.000 0.868 153 S HN 0.550 nan 8.310 nan 0.000 0.459 154 V N -1.105 118.761 119.914 -0.079 0.000 3.160 154 V HA 0.719 4.839 4.120 0.000 0.000 0.310 154 V C -0.458 175.519 176.094 -0.195 0.000 1.181 154 V CA -1.773 60.399 62.300 -0.213 0.000 1.047 154 V CB 1.297 32.718 31.823 -0.670 0.000 1.068 154 V HN 0.385 nan 8.190 nan 0.000 0.441 155 L N 2.014 122.982 121.223 -0.425 0.000 2.601 155 L HA 0.301 4.641 4.340 0.000 0.000 0.277 155 L C 0.175 176.843 176.870 -0.337 0.000 1.219 155 L CA 1.155 55.574 54.840 -0.703 0.000 0.915 155 L CB -0.161 41.327 42.059 -0.952 0.000 1.160 155 L HN 0.826 nan 8.230 nan 0.000 0.494 156 Q N 4.233 123.853 119.800 -0.300 0.000 2.204 156 Q HA 0.775 5.116 4.340 0.000 0.000 0.254 156 Q C -1.018 174.875 176.000 -0.177 0.000 0.981 156 Q CA -0.564 55.136 55.803 -0.171 0.000 0.897 156 Q CB 2.483 31.157 28.738 -0.108 0.000 1.273 156 Q HN 0.744 nan 8.270 nan 0.000 0.464 157 V N -2.246 117.598 119.914 -0.117 0.000 2.950 157 V HA 0.678 4.798 4.120 0.000 0.000 0.295 157 V C -1.130 174.925 176.094 -0.065 0.000 1.297 157 V CA -0.918 61.315 62.300 -0.112 0.000 0.962 157 V CB 1.329 33.073 31.823 -0.132 0.000 1.081 157 V HN 0.531 nan 8.190 nan 0.000 0.432 158 V N 2.950 122.834 119.914 -0.051 0.000 3.046 158 V HA 0.834 4.954 4.120 0.000 0.000 0.316 158 V C -1.129 174.944 176.094 -0.035 0.000 1.104 158 V CA -0.494 61.798 62.300 -0.014 0.000 1.006 158 V CB 2.461 34.297 31.823 0.021 0.000 1.058 158 V HN 1.106 nan 8.190 nan 0.000 0.440 159 N N 4.057 122.766 118.700 0.016 0.000 2.461 159 N HA 0.755 5.495 4.740 0.000 0.000 0.284 159 N C -1.483 174.028 175.510 0.001 0.000 1.049 159 N CA -0.152 52.885 53.050 -0.022 0.000 0.889 159 N CB 1.464 39.957 38.487 0.009 0.000 1.365 159 N HN 0.632 nan 8.380 nan 0.000 0.499 160 L N 1.732 122.846 121.223 -0.181 0.000 2.393 160 L HA 0.756 5.096 4.340 0.000 0.000 0.260 160 L C -2.491 174.232 176.870 -0.244 0.000 1.002 160 L CA -1.890 52.774 54.840 -0.293 0.000 0.818 160 L CB 2.768 44.680 42.059 -0.245 0.000 1.369 160 L HN 0.288 nan 8.230 nan 0.000 0.412 161 P HA 0.384 nan 4.420 nan 0.000 0.296 161 P C -0.524 176.754 177.300 -0.037 0.000 1.306 161 P CA -0.430 62.594 63.100 -0.126 0.000 0.818 161 P CB 0.872 32.448 31.700 -0.206 0.000 0.969 162 I N 2.275 122.883 120.570 0.064 0.000 2.775 162 I HA -0.000 4.170 4.170 0.000 0.000 0.290 162 I C 0.434 176.512 176.117 -0.065 0.000 1.203 162 I CA 0.587 61.900 61.300 0.023 0.000 1.433 162 I CB 0.156 38.105 38.000 -0.085 0.000 1.354 162 I HN 0.034 nan 8.210 nan 0.000 0.579 163 V N 5.678 125.530 119.914 -0.104 0.000 2.495 163 V HA 0.231 4.351 4.120 0.000 0.000 0.298 163 V C -0.248 175.745 176.094 -0.168 0.000 1.031 163 V CA -0.898 61.276 62.300 -0.209 0.000 0.871 163 V CB 1.791 33.364 31.823 -0.416 0.000 0.988 163 V HN 0.745 nan 8.190 nan 0.000 0.432 164 E N 3.372 123.487 120.200 -0.142 0.000 2.390 164 E HA 0.276 4.626 4.350 0.000 0.000 0.261 164 E C 0.893 177.451 176.600 -0.071 0.000 1.076 164 E CA -0.470 55.880 56.400 -0.083 0.000 0.905 164 E CB 0.684 30.351 29.700 -0.056 0.000 0.984 164 E HN 0.467 nan 8.360 nan 0.000 0.427 165 R N 1.378 121.872 120.500 -0.010 0.000 2.091 165 R HA -0.097 4.244 4.340 0.000 0.000 0.238 165 R C -0.796 175.533 176.300 0.049 0.000 1.136 165 R CA 1.349 57.475 56.100 0.043 0.000 0.959 165 R CB -1.164 29.177 30.300 0.067 0.000 0.856 165 R HN 0.532 nan 8.270 nan 0.000 0.437 166 P HA -0.071 nan 4.420 nan 0.000 0.236 166 P C 0.298 177.628 177.300 0.049 0.000 1.172 166 P CA 0.957 64.082 63.100 0.042 0.000 0.759 166 P CB 0.199 31.916 31.700 0.028 0.000 0.843 167 V N -2.022 117.906 119.914 0.024 0.000 2.996 167 V HA -0.017 4.103 4.120 0.000 0.000 0.235 167 V C 2.078 178.250 176.094 0.131 0.000 1.205 167 V CA 0.808 63.135 62.300 0.044 0.000 1.225 167 V CB -1.042 30.710 31.823 -0.117 0.000 0.995 167 V HN 0.036 nan 8.190 nan 0.000 0.484 168 c N 0.770 119.400 118.600 0.050 0.000 2.503 168 c HA 0.052 4.622 4.570 0.000 0.000 0.285 168 c C 2.293 176.609 174.090 0.377 0.000 1.473 168 c CA 0.799 57.248 56.329 0.200 0.000 1.708 168 c CB -1.711 40.738 42.510 -0.102 0.000 1.638 168 c HN 0.513 nan 8.230 nan 0.000 0.585 169 K N 1.221 121.769 120.400 0.247 0.000 2.218 169 K HA 0.056 4.376 4.320 0.000 0.000 0.214 169 K C 0.868 177.587 176.600 0.198 0.000 1.033 169 K CA 0.715 57.132 56.287 0.217 0.000 0.949 169 K CB -0.036 32.552 32.500 0.146 0.000 0.993 169 K HN 0.047 nan 8.250 nan 0.000 0.464 170 D N 0.457 120.955 120.400 0.163 0.000 2.346 170 D HA 0.055 4.695 4.640 0.000 0.000 0.248 170 D C 0.524 176.929 176.300 0.174 0.000 1.173 170 D CA 0.324 54.410 54.000 0.143 0.000 0.878 170 D CB 0.317 41.183 40.800 0.110 0.000 0.919 170 D HN 0.058 nan 8.370 nan 0.000 0.513 171 S N -1.282 114.561 115.700 0.239 0.000 2.427 171 S HA 0.096 4.567 4.470 0.000 0.000 0.224 171 S C 0.892 175.636 174.600 0.240 0.000 1.047 171 S CA 0.340 58.705 58.200 0.274 0.000 0.953 171 S CB 0.744 64.203 63.200 0.431 0.000 0.824 171 S HN 0.133 nan 8.310 nan 0.000 0.502 172 T N 0.908 115.623 114.554 0.269 0.000 2.933 172 T HA 0.272 4.622 4.350 0.000 0.000 0.305 172 T C 0.752 175.540 174.700 0.146 0.000 1.092 172 T CA -0.808 61.424 62.100 0.221 0.000 1.008 172 T CB 1.743 70.810 68.868 0.332 0.000 1.102 172 T HN 0.260 nan 8.240 nan 0.000 0.469 173 R N 2.618 123.172 120.500 0.090 0.000 2.103 173 R HA -0.021 4.319 4.340 0.000 0.000 0.242 173 R C 1.066 177.370 176.300 0.006 0.000 1.142 173 R CA 1.052 57.177 56.100 0.042 0.000 0.960 173 R CB -0.897 29.414 30.300 0.019 0.000 0.858 173 R HN 0.542 nan 8.270 nan 0.000 0.439 174 I N 2.951 123.502 120.570 -0.033 0.000 3.110 174 I HA -0.152 4.018 4.170 0.000 0.000 0.305 174 I C 0.973 177.052 176.117 -0.063 0.000 1.232 174 I CA 0.441 61.663 61.300 -0.131 0.000 1.431 174 I CB -0.053 37.750 38.000 -0.328 0.000 1.320 174 I HN 0.349 nan 8.210 nan 0.000 0.583 175 R N 6.134 126.583 120.500 -0.084 0.000 2.368 175 R HA 0.517 4.857 4.340 0.000 0.000 0.302 175 R C -1.278 175.019 176.300 -0.004 0.000 1.002 175 R CA -0.553 55.536 56.100 -0.018 0.000 0.929 175 R CB 0.956 31.248 30.300 -0.013 0.000 1.073 175 R HN 0.501 nan 8.270 nan 0.000 0.464 176 I N 3.019 123.632 120.570 0.072 0.000 2.312 176 I HA 0.182 4.352 4.170 0.000 0.000 0.290 176 I C 0.261 176.464 176.117 0.144 0.000 1.008 176 I CA -0.440 60.948 61.300 0.147 0.000 1.226 176 I CB 1.787 39.940 38.000 0.254 0.000 1.371 176 I HN 0.521 nan 8.210 nan 0.000 0.468 177 T N 3.633 118.275 114.554 0.147 0.000 2.909 177 T HA 0.087 4.437 4.350 0.000 0.000 0.289 177 T C 0.545 175.350 174.700 0.175 0.000 1.005 177 T CA -0.165 62.014 62.100 0.132 0.000 1.084 177 T CB 0.757 69.694 68.868 0.115 0.000 0.975 177 T HN 0.509 nan 8.240 nan 0.000 0.509 178 D N 1.932 122.423 120.400 0.151 0.000 2.355 178 D HA 0.041 4.681 4.640 0.000 0.000 0.253 178 D C 0.392 176.836 176.300 0.240 0.000 1.187 178 D CA 0.412 54.526 54.000 0.190 0.000 0.900 178 D CB -0.165 40.712 40.800 0.128 0.000 0.915 178 D HN 0.300 nan 8.370 nan 0.000 0.516 179 N N -0.115 118.714 118.700 0.215 0.000 2.389 179 N HA 0.257 4.997 4.740 0.000 0.000 0.260 179 N C -0.631 175.022 175.510 0.239 0.000 1.191 179 N CA -0.052 53.128 53.050 0.216 0.000 0.885 179 N CB 0.164 38.720 38.487 0.116 0.000 1.162 179 N HN 0.163 nan 8.380 nan 0.000 0.512 180 M N -1.666 118.093 119.600 0.265 0.000 2.833 180 M HA 0.564 5.045 4.480 0.000 0.000 0.270 180 M C -1.551 174.829 176.300 0.134 0.000 1.209 180 M CA -1.125 54.209 55.300 0.056 0.000 0.826 180 M CB 1.697 34.416 32.600 0.199 0.000 1.657 180 M HN -0.132 nan 8.290 nan 0.000 0.492 181 F N -0.746 119.227 119.950 0.039 0.000 2.849 181 F HA 0.985 5.513 4.527 0.000 0.000 0.341 181 F C -0.838 174.851 175.800 -0.185 0.000 1.185 181 F CA -1.444 56.496 58.000 -0.101 0.000 1.007 181 F CB 0.776 39.612 39.000 -0.272 0.000 1.454 181 F HN 0.969 nan 8.300 nan 0.000 0.518 182 c N 0.187 118.731 118.600 -0.094 0.000 2.712 182 c HA 0.970 5.540 4.570 0.000 0.000 0.308 182 c C -0.565 173.536 174.090 0.019 0.000 1.201 182 c CA -0.842 55.317 56.329 -0.284 0.000 1.554 182 c CB 0.744 42.853 42.510 -0.668 0.000 2.117 182 c HN 1.253 nan 8.230 nan 0.000 0.480 183 A N 1.708 124.650 122.820 0.203 0.000 2.340 183 A HA 0.793 5.113 4.320 0.000 0.000 0.297 183 A C -1.515 176.169 177.584 0.166 0.000 1.195 183 A CA -0.273 51.905 52.037 0.236 0.000 0.769 183 A CB 0.430 19.653 19.000 0.373 0.000 1.163 183 A HN 0.847 nan 8.150 nan 0.000 0.472 184 Y N 1.043 121.471 120.300 0.214 0.000 2.446 184 Y HA 0.407 4.957 4.550 0.000 0.000 0.345 184 Y C 1.150 177.197 175.900 0.244 0.000 0.984 184 Y CA -0.729 57.466 58.100 0.160 0.000 1.058 184 Y CB 2.446 40.966 38.460 0.099 0.000 1.220 184 Y HN 0.725 nan 8.280 nan 0.000 0.455 185 K N 1.065 121.673 120.400 0.345 0.000 2.365 185 K HA -0.035 4.285 4.320 0.000 0.000 0.199 185 K C 0.420 177.155 176.600 0.225 0.000 1.045 185 K CA 0.489 56.949 56.287 0.287 0.000 0.962 185 K CB 0.065 32.675 32.500 0.184 0.000 0.759 185 K HN 0.564 nan 8.250 nan 0.000 0.469 186 K N 0.099 120.329 120.400 -0.283 0.000 2.481 186 K HA -0.303 4.017 4.320 0.000 0.000 0.332 186 K C -0.447 175.805 176.600 -0.579 0.000 1.472 186 K CA 1.905 57.902 56.287 -0.483 0.000 0.944 186 K CB 0.039 32.113 32.500 -0.711 0.000 1.069 186 K HN 0.402 nan 8.250 nan 0.000 0.925 187 R N -2.003 118.163 120.500 -0.557 0.000 2.832 187 R HA 0.650 4.990 4.340 0.000 0.000 0.283 187 R C -0.632 175.693 176.300 0.043 0.000 0.998 187 R CA -0.866 55.125 56.100 -0.181 0.000 0.843 187 R CB 0.769 31.036 30.300 -0.056 0.000 1.332 187 R HN 1.034 nan 8.270 nan 0.000 0.490 188 G N 0.009 108.906 108.800 0.160 0.000 2.353 188 G HA2 0.379 4.339 3.960 0.000 0.000 0.308 188 G HA3 0.379 4.339 3.960 0.000 0.000 0.308 188 G C -2.141 172.859 174.900 0.166 0.000 1.418 188 G CA -0.046 45.144 45.100 0.150 0.000 0.966 188 G HN 0.716 nan 8.290 nan 0.000 0.638 189 D N -1.448 119.029 120.400 0.127 0.000 2.764 189 D HA 0.738 5.379 4.640 0.000 0.000 0.293 189 D C 0.267 176.637 176.300 0.117 0.000 1.287 189 D CA 0.634 54.712 54.000 0.129 0.000 0.768 189 D CB 1.544 42.398 40.800 0.089 0.000 1.288 189 D HN 1.083 nan 8.370 nan 0.000 0.426 190 A N -0.359 122.526 122.820 0.108 0.000 2.378 190 A HA 0.873 5.194 4.320 0.000 0.000 0.293 190 A C -0.374 177.249 177.584 0.065 0.000 1.250 190 A CA -0.165 51.932 52.037 0.099 0.000 0.915 190 A CB 0.995 20.071 19.000 0.127 0.000 1.402 190 A HN 0.704 nan 8.150 nan 0.000 0.502 191 c N -1.847 116.799 118.600 0.076 0.000 3.259 191 c HA 0.474 5.044 4.570 0.000 0.000 0.344 191 c C -0.541 173.608 174.090 0.099 0.000 1.401 191 c CA -0.522 55.853 56.329 0.077 0.000 1.219 191 c CB 0.701 43.253 42.510 0.069 0.000 1.521 191 c HN 1.106 nan 8.230 nan 0.000 0.455 192 E N 0.783 121.042 120.200 0.100 0.000 2.729 192 E HA 0.341 4.691 4.350 0.000 0.000 0.246 192 E C 1.079 177.755 176.600 0.127 0.000 0.984 192 E CA 1.730 58.199 56.400 0.115 0.000 0.951 192 E CB -0.194 29.572 29.700 0.111 0.000 0.914 192 E HN 1.651 nan 8.360 nan 0.000 0.509 193 G N 4.423 113.312 108.800 0.149 0.000 2.238 193 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 193 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 193 G C 0.676 175.685 174.900 0.181 0.000 0.996 193 G CA 0.208 45.405 45.100 0.161 0.000 0.632 193 G HN 0.636 nan 8.290 nan 0.000 0.503 194 D N 1.618 122.120 120.400 0.169 0.000 2.097 194 D HA 0.040 4.680 4.640 0.000 0.000 0.197 194 D C 2.058 178.470 176.300 0.186 0.000 0.984 194 D CA 1.334 55.437 54.000 0.171 0.000 0.826 194 D CB -0.608 40.278 40.800 0.142 0.000 0.973 194 D HN 0.793 nan 8.370 nan 0.000 0.460 195 S N -0.577 115.238 115.700 0.191 0.000 2.631 195 S HA 0.146 4.616 4.470 0.000 0.000 0.311 195 S C 1.480 176.151 174.600 0.119 0.000 1.254 195 S CA 0.443 58.744 58.200 0.168 0.000 1.039 195 S CB 0.573 63.903 63.200 0.215 0.000 0.753 195 S HN 0.558 nan 8.310 nan 0.000 0.494 196 G N 1.705 110.555 108.800 0.083 0.000 2.213 196 G HA2 -0.079 3.881 3.960 0.000 0.000 0.236 196 G HA3 -0.079 3.881 3.960 0.000 0.000 0.236 196 G C 0.394 175.389 174.900 0.159 0.000 0.991 196 G CA -0.051 45.099 45.100 0.084 0.000 0.629 196 G HN 1.618 nan 8.290 nan 0.000 0.517 197 G N 1.405 110.318 108.800 0.189 0.000 2.349 197 G HA2 0.584 4.544 3.960 0.000 0.000 0.281 197 G HA3 0.584 4.544 3.960 0.000 0.000 0.281 197 G C -1.969 173.078 174.900 0.245 0.000 1.182 197 G CA -0.664 44.563 45.100 0.212 0.000 0.899 197 G HN 0.225 nan 8.290 nan 0.000 0.455 198 P HA 0.049 nan 4.420 nan 0.000 0.268 198 P C -0.715 176.754 177.300 0.282 0.000 1.204 198 P CA -0.266 63.002 63.100 0.280 0.000 0.768 198 P CB 0.700 32.600 31.700 0.334 0.000 0.842 199 F N 5.928 125.946 119.950 0.113 0.000 2.291 199 F HA 0.346 4.873 4.527 0.001 0.000 0.368 199 F C -0.554 175.300 175.800 0.090 0.000 1.085 199 F CA -1.449 56.561 58.000 0.017 0.000 1.165 199 F CB -0.044 38.868 39.000 -0.147 0.000 1.429 199 F HN 0.081 nan 8.300 nan 0.000 0.503 200 V N 4.036 124.226 119.914 0.460 0.000 2.881 200 V HA 0.722 4.843 4.120 0.000 0.000 0.316 200 V C -0.538 175.891 176.094 0.559 0.000 1.070 200 V CA -0.893 61.682 62.300 0.458 0.000 0.976 200 V CB 2.127 34.164 31.823 0.358 0.000 1.038 200 V HN 0.730 nan 8.190 nan 0.000 0.446 201 M N 1.983 121.916 119.600 0.555 0.000 2.531 201 M HA 0.552 5.032 4.480 0.000 0.000 0.286 201 M C -1.270 175.144 176.300 0.190 0.000 1.232 201 M CA -0.805 54.737 55.300 0.404 0.000 0.877 201 M CB 2.726 35.474 32.600 0.247 0.000 1.726 201 M HN 0.783 nan 8.290 nan 0.000 0.463 202 K N 1.138 121.468 120.400 -0.116 0.000 2.263 202 K HA 0.410 4.730 4.320 0.000 0.000 0.272 202 K C -0.062 176.383 176.600 -0.260 0.000 1.033 202 K CA -0.191 55.787 56.287 -0.515 0.000 0.884 202 K CB 0.942 33.006 32.500 -0.728 0.000 1.107 202 K HN 0.687 nan 8.250 nan 0.000 0.460 203 S N 3.318 118.887 115.700 -0.219 0.000 2.574 203 S HA -0.009 4.461 4.470 0.000 0.000 0.160 203 S C 0.785 175.289 174.600 -0.160 0.000 1.125 203 S CA 0.487 58.580 58.200 -0.180 0.000 1.836 203 S CB -0.562 62.493 63.200 -0.242 0.000 0.514 203 S HN 0.776 nan 8.310 nan 0.000 0.411 204 N N 2.387 121.057 118.700 -0.050 0.000 2.339 204 N HA -0.403 4.337 4.740 0.000 0.000 0.233 204 N C 0.039 175.543 175.510 -0.010 0.000 1.347 204 N CA 1.739 54.783 53.050 -0.010 0.000 0.817 204 N CB -2.370 36.136 38.487 0.033 0.000 1.269 204 N HN 0.851 nan 8.380 nan 0.000 0.608 205 N N -0.483 118.184 118.700 -0.055 0.000 2.727 205 N HA -0.199 4.541 4.740 0.000 0.000 0.249 205 N C -0.716 174.725 175.510 -0.115 0.000 1.048 205 N CA 0.870 53.853 53.050 -0.112 0.000 0.714 205 N CB -0.211 38.227 38.487 -0.082 0.000 0.959 205 N HN 0.516 nan 8.380 nan 0.000 0.544 206 R N -0.849 119.622 120.500 -0.048 0.000 2.810 206 R HA 0.459 4.799 4.340 0.000 0.000 0.245 206 R C -0.482 175.758 176.300 -0.101 0.000 1.168 206 R CA -0.180 55.910 56.100 -0.016 0.000 1.096 206 R CB 0.500 30.832 30.300 0.054 0.000 1.259 206 R HN 0.076 nan 8.270 nan 0.000 0.518 207 W N 0.092 121.356 121.300 -0.060 0.000 2.702 207 W HA 0.418 5.077 4.660 -0.000 0.000 0.331 207 W C -0.881 175.466 176.519 -0.287 0.000 1.049 207 W CA -0.352 56.951 57.345 -0.070 0.000 1.230 207 W CB 0.944 30.320 29.460 -0.141 0.000 1.408 207 W HN 0.309 nan 8.180 nan 0.000 0.492 208 Y N 0.725 121.040 120.300 0.024 0.000 2.477 208 Y HA 0.265 4.816 4.550 0.000 0.000 0.347 208 Y C 0.133 176.017 175.900 -0.027 0.000 0.981 208 Y CA -1.548 56.514 58.100 -0.063 0.000 1.033 208 Y CB 2.078 40.484 38.460 -0.089 0.000 1.245 208 Y HN 0.293 nan 8.280 nan 0.000 0.455 209 Q N 3.541 123.378 119.800 0.062 0.000 2.452 209 Q HA 0.143 4.484 4.340 0.000 0.000 0.230 209 Q C 0.479 176.554 176.000 0.125 0.000 1.180 209 Q CA -0.172 55.691 55.803 0.101 0.000 0.914 209 Q CB 0.411 29.190 28.738 0.069 0.000 1.408 209 Q HN 0.710 nan 8.270 nan 0.000 0.520 210 M N 0.608 120.263 119.600 0.091 0.000 2.394 210 M HA 0.129 4.609 4.480 0.000 0.000 0.264 210 M C 0.871 177.252 176.300 0.136 0.000 1.073 210 M CA 0.555 55.816 55.300 -0.065 0.000 1.111 210 M CB -0.215 32.197 32.600 -0.313 0.000 1.401 210 M HN 0.525 nan 8.290 nan 0.000 0.448 211 G N 0.261 109.202 108.800 0.235 0.000 2.619 211 G HA2 0.703 4.664 3.960 0.000 0.000 0.305 211 G HA3 0.703 4.664 3.960 0.000 0.000 0.305 211 G C -1.637 173.434 174.900 0.285 0.000 1.330 211 G CA -0.775 44.530 45.100 0.341 0.000 0.789 211 G HN 0.197 nan 8.290 nan 0.000 0.487 212 I N -0.644 120.087 120.570 0.268 0.000 2.841 212 I HA 0.395 4.565 4.170 0.000 0.000 0.298 212 I C -0.368 175.968 176.117 0.365 0.000 1.304 212 I CA -1.346 60.131 61.300 0.295 0.000 1.019 212 I CB 2.355 40.474 38.000 0.199 0.000 1.282 212 I HN 0.340 nan 8.210 nan 0.000 0.432 213 V N 2.149 122.286 119.914 0.372 0.000 2.439 213 V HA 0.247 4.367 4.120 0.000 0.000 0.271 213 V C 0.561 176.727 176.094 0.120 0.000 1.040 213 V CA 0.103 62.529 62.300 0.210 0.000 1.002 213 V CB 0.503 32.450 31.823 0.206 0.000 1.000 213 V HN 0.958 nan 8.190 nan 0.000 0.477 214 S N 3.667 119.388 115.700 0.036 0.000 2.655 214 S HA 0.340 4.810 4.470 0.000 0.000 0.231 214 S C 0.397 175.224 174.600 0.378 0.000 1.044 214 S CA 0.274 58.608 58.200 0.225 0.000 0.910 214 S CB 0.385 63.694 63.200 0.182 0.000 0.833 214 S HN 0.959 nan 8.310 nan 0.000 0.581 215 W N 0.040 121.359 121.300 0.031 0.000 2.727 215 W HA 0.579 5.239 4.660 0.000 0.000 0.445 215 W C -0.601 175.940 176.519 0.037 0.000 1.002 215 W CA -0.522 56.838 57.345 0.024 0.000 1.253 215 W CB 0.326 29.787 29.460 0.002 0.000 1.435 215 W HN 0.564 nan 8.180 nan 0.000 0.623 216 G N 0.227 109.315 108.800 0.481 0.000 2.340 216 G HA2 0.318 4.279 3.960 0.000 0.000 0.300 216 G HA3 0.318 4.279 3.960 0.000 0.000 0.300 216 G C -1.676 173.435 174.900 0.352 0.000 1.488 216 G CA -0.890 44.376 45.100 0.278 0.000 0.878 216 G HN 0.501 nan 8.290 nan 0.000 0.618 220 c N 1.285 119.917 118.600 0.054 0.000 3.055 220 c HA 0.136 4.706 4.570 0.000 0.000 0.395 220 c C 1.141 175.254 174.090 0.038 0.000 1.599 220 c CA 0.217 56.574 56.329 0.047 0.000 1.259 220 c CB -2.345 40.196 42.510 0.051 0.000 1.628 220 c HN 0.572 nan 8.230 nan 0.000 0.611 221 R N 0.138 120.633 120.500 -0.008 0.000 2.603 221 R HA 0.235 4.575 4.340 0.000 0.000 0.280 221 R C -1.248 175.013 176.300 -0.066 0.000 1.185 221 R CA -0.263 55.822 56.100 -0.025 0.000 1.039 221 R CB 0.371 30.660 30.300 -0.018 0.000 1.247 221 R HN 0.217 nan 8.270 nan 0.000 0.413 222 D N 2.462 122.834 120.400 -0.046 0.000 2.357 222 D HA 0.349 4.989 4.640 0.000 0.000 0.265 222 D C 0.823 177.066 176.300 -0.094 0.000 1.334 222 D CA 1.918 55.886 54.000 -0.055 0.000 0.984 222 D CB 0.389 41.178 40.800 -0.019 0.000 1.077 222 D HN 0.750 nan 8.370 nan 0.000 0.514 223 G N 2.844 111.523 108.800 -0.202 0.000 2.148 223 G HA2 -0.197 3.763 3.960 0.000 0.000 0.157 223 G HA3 -0.197 3.763 3.960 0.000 0.000 0.157 223 G C 0.351 174.873 174.900 -0.631 0.000 1.012 223 G CA -0.309 44.585 45.100 -0.342 0.000 0.677 223 G HN 0.549 nan 8.290 nan 0.000 0.506 224 K N -0.579 119.497 120.400 -0.541 0.000 2.221 224 K HA 0.809 5.129 4.320 0.000 0.000 0.243 224 K C -0.558 175.699 176.600 -0.572 0.000 0.968 224 K CA -0.775 55.263 56.287 -0.415 0.000 0.846 224 K CB 1.133 33.569 32.500 -0.107 0.000 1.141 224 K HN 0.098 nan 8.250 nan 0.000 0.434 225 Y N -1.178 119.137 120.300 0.025 0.000 2.659 225 Y HA 0.577 5.127 4.550 0.000 0.000 0.333 225 Y C 0.522 176.337 175.900 -0.141 0.000 1.064 225 Y CA -1.107 56.936 58.100 -0.095 0.000 1.141 225 Y CB 1.815 40.157 38.460 -0.197 0.000 1.316 225 Y HN 0.623 nan 8.280 nan 0.000 0.509 226 G N 0.336 109.098 108.800 -0.063 0.000 2.415 226 G HA2 0.570 4.530 3.960 0.000 0.000 0.327 226 G HA3 0.570 4.530 3.960 0.000 0.000 0.327 226 G C -1.939 172.641 174.900 -0.533 0.000 1.182 226 G CA -0.376 44.569 45.100 -0.258 0.000 0.924 226 G HN 0.288 nan 8.290 nan 0.000 0.470 227 F N 1.533 120.956 119.950 -0.878 0.000 2.426 227 F HA 0.504 5.031 4.527 0.000 0.000 0.348 227 F C -0.515 174.811 175.800 -0.789 0.000 1.124 227 F CA -0.516 56.951 58.000 -0.888 0.000 1.008 227 F CB 1.622 39.677 39.000 -1.576 0.000 1.139 227 F HN 0.345 nan 8.300 nan 0.000 0.452 228 Y N -0.324 119.746 120.300 -0.384 0.000 2.528 228 Y HA 0.545 5.095 4.550 0.000 0.000 0.335 228 Y C 0.428 175.922 175.900 -0.676 0.000 1.093 228 Y CA -1.978 55.896 58.100 -0.377 0.000 1.134 228 Y CB 0.968 39.309 38.460 -0.199 0.000 1.253 228 Y HN 0.494 nan 8.280 nan 0.000 0.478 229 T N -2.713 111.726 114.554 -0.191 0.000 2.771 229 T HA 0.195 4.545 4.350 0.000 0.000 0.291 229 T C -0.410 174.328 174.700 0.062 0.000 0.954 229 T CA -0.676 61.360 62.100 -0.106 0.000 1.045 229 T CB 0.010 68.918 68.868 0.067 0.000 0.917 229 T HN 0.800 nan 8.240 nan 0.000 0.484 230 H N 3.014 122.216 119.070 0.219 0.000 3.847 230 H HA 0.135 4.692 4.556 0.000 0.000 0.228 230 H C 1.256 176.802 175.328 0.362 0.000 1.313 230 H CA -0.595 55.835 56.048 0.637 0.000 1.530 230 H CB -0.288 29.748 29.762 0.456 0.000 1.732 230 H HN 0.565 nan 8.280 nan 0.000 0.631 231 V N 4.564 124.778 119.914 0.500 0.000 2.944 231 V HA -0.283 3.837 4.120 0.000 0.000 0.265 231 V C 1.792 178.128 176.094 0.404 0.000 1.125 231 V CA 1.147 63.663 62.300 0.361 0.000 1.145 231 V CB -0.931 31.061 31.823 0.283 0.000 0.725 231 V HN 0.584 nan 8.190 nan 0.000 0.510 232 F N 1.784 121.885 119.950 0.252 0.000 2.138 232 F HA 0.190 4.717 4.527 0.001 0.000 0.283 232 F C 2.211 178.022 175.800 0.019 0.000 1.100 232 F CA 1.110 59.179 58.000 0.115 0.000 1.189 232 F CB -0.628 38.427 39.000 0.091 0.000 1.060 232 F HN 0.017 nan 8.300 nan 0.000 0.492 233 R N 0.806 121.184 120.500 -0.204 0.000 2.447 233 R HA -0.099 4.241 4.340 0.000 0.000 0.215 233 R C 0.797 177.023 176.300 -0.123 0.000 1.130 233 R CA 0.976 56.852 56.100 -0.374 0.000 1.075 233 R CB -1.074 28.975 30.300 -0.419 0.000 0.824 233 R HN 0.538 nan 8.270 nan 0.000 0.484 234 L N -1.830 119.399 121.223 0.010 0.000 3.515 234 L HA 0.186 4.526 4.340 0.000 0.000 0.322 234 L C 1.125 178.119 176.870 0.206 0.000 1.225 234 L CA -0.180 54.743 54.840 0.139 0.000 1.104 234 L CB 0.071 42.236 42.059 0.178 0.000 1.506 234 L HN -0.103 nan 8.230 nan 0.000 0.624 235 K N 0.856 121.353 120.400 0.161 0.000 2.360 235 K HA -0.146 4.174 4.320 0.000 0.000 0.201 235 K C 1.496 178.167 176.600 0.119 0.000 1.046 235 K CA 1.065 57.468 56.287 0.192 0.000 0.940 235 K CB 0.148 32.825 32.500 0.296 0.000 0.748 235 K HN 0.375 nan 8.250 nan 0.000 0.465 236 K N -1.046 119.414 120.400 0.100 0.000 2.031 236 K HA -0.167 4.153 4.320 0.000 0.000 0.205 236 K C 1.826 178.501 176.600 0.125 0.000 1.049 236 K CA 1.279 57.613 56.287 0.077 0.000 0.939 236 K CB -0.325 32.204 32.500 0.049 0.000 0.717 236 K HN 0.164 nan 8.250 nan 0.000 0.438 237 W N 2.246 123.595 121.300 0.081 0.000 2.331 237 W HA -0.240 4.420 4.660 0.000 0.000 0.291 237 W C 1.257 177.835 176.519 0.098 0.000 1.214 237 W CA 1.341 58.767 57.345 0.133 0.000 1.228 237 W CB -0.270 29.372 29.460 0.303 0.000 1.135 237 W HN -0.060 nan 8.180 nan 0.000 0.537 238 I N 1.127 121.568 120.570 -0.214 0.000 2.087 238 I HA -0.348 3.822 4.170 0.000 0.000 0.231 238 I C 2.958 178.838 176.117 -0.396 0.000 1.058 238 I CA 2.323 63.369 61.300 -0.423 0.000 1.328 238 I CB -1.684 36.244 38.000 -0.120 0.000 1.079 238 I HN 0.111 nan 8.210 nan 0.000 0.397 239 Q N 1.901 121.561 119.800 -0.233 0.000 2.449 239 Q HA -0.275 4.065 4.340 0.000 0.000 0.214 239 Q C 1.820 177.660 176.000 -0.267 0.000 0.986 239 Q CA 1.548 57.205 55.803 -0.244 0.000 0.893 239 Q CB -0.572 28.076 28.738 -0.149 0.000 0.940 239 Q HN 0.533 nan 8.270 nan 0.000 0.477 240 K N 1.226 121.467 120.400 -0.266 0.000 2.007 240 K HA -0.079 4.241 4.320 0.000 0.000 0.206 240 K C 2.073 178.495 176.600 -0.297 0.000 1.047 240 K CA 1.416 57.564 56.287 -0.231 0.000 0.937 240 K CB -0.286 32.124 32.500 -0.150 0.000 0.718 240 K HN 0.192 nan 8.250 nan 0.000 0.438 241 V N 2.460 122.159 119.914 -0.358 0.000 2.380 241 V HA -0.274 3.846 4.120 0.000 0.000 0.251 241 V C 2.413 178.339 176.094 -0.280 0.000 1.063 241 V CA 1.973 64.141 62.300 -0.220 0.000 1.055 241 V CB -0.561 31.131 31.823 -0.218 0.000 0.657 241 V HN 0.297 nan 8.190 nan 0.000 0.455 242 I N -0.535 119.686 120.570 -0.582 0.000 2.286 242 I HA -0.132 4.038 4.170 0.000 0.000 0.245 242 I C 2.244 178.160 176.117 -0.334 0.000 1.104 242 I CA 1.319 62.163 61.300 -0.760 0.000 1.397 242 I CB -0.693 36.666 38.000 -1.069 0.000 1.072 242 I HN 0.194 nan 8.210 nan 0.000 0.417 243 D N 0.911 121.132 120.400 -0.299 0.000 2.158 243 D HA -0.177 4.463 4.640 0.000 0.000 0.197 243 D C 2.271 178.413 176.300 -0.264 0.000 0.995 243 D CA 1.293 55.159 54.000 -0.222 0.000 0.846 243 D CB -0.068 40.612 40.800 -0.201 0.000 0.941 243 D HN 0.350 nan 8.370 nan 0.000 0.456 244 Q N -1.034 118.515 119.800 -0.419 0.000 2.212 244 Q HA 0.072 4.412 4.340 0.000 0.000 0.199 244 Q C 0.013 175.467 176.000 -0.909 0.000 0.950 244 Q CA 0.567 55.890 55.803 -0.800 0.000 0.863 244 Q CB 0.365 28.344 28.738 -1.266 0.000 0.944 244 Q HN 0.257 nan 8.270 nan 0.000 0.465 245 F N -1.740 118.264 119.950 0.092 0.000 2.591 245 F HA 0.575 5.102 4.527 0.000 0.000 0.309 245 F C 0.951 177.056 175.800 0.507 0.000 1.098 245 F CA -0.308 57.859 58.000 0.277 0.000 0.937 245 F CB 1.732 40.988 39.000 0.428 0.000 1.250 245 F HN 0.124 nan 8.300 nan 0.000 0.447 246 G N 1.601 110.742 108.800 0.567 0.000 2.947 246 G HA2 -0.031 3.929 3.960 0.000 0.000 0.251 246 G HA3 -0.031 3.929 3.960 0.000 0.000 0.251 246 G C -0.584 174.526 174.900 0.350 0.000 1.481 246 G CA 0.277 45.662 45.100 0.474 0.000 1.006 246 G HN 0.979 nan 8.290 nan 0.000 0.561 247 E N 0.000 120.502 120.200 0.504 0.000 2.725 247 E HA 0.000 4.350 4.350 0.000 0.000 0.291 247 E CA 0.000 56.608 56.400 0.346 0.000 0.976 247 E CB 0.000 29.816 29.700 0.194 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440